RESIDUE 000 9 CONECT C 3 O OA OXT CONECT O 1 C CONECT OA 2 C CB CONECT CB 4 OA HB HBA HBB CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HXT 1 OXT END HET 000 9 HETNAM 000 methyl hydrogen carbonate FORMUL 000 C2 H4 O3 RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 H061 CONECT O03 2 C03 C07 CONECT C07 4 O03 H071 H072 H073 CONECT O04 2 C04 C08 CONECT C08 4 O04 H081 H082 H083 CONECT O05 2 C05 C09 CONECT C09 4 O05 H091 H092 H093 CONECT C10 4 C01 F10 F11 C11 CONECT F10 1 C10 CONECT F11 1 C10 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C12 C16 CONECT C12 4 N12 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N12 C15 C17 H161 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 H231 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT H021 1 C02 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP HETNAM 2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR HETNAM 3 001 OPYL)-BUTYL ESTER FORMUL 001 C35 H42 F2 N2 O6 RESIDUE 002 67 CONECT C1 4 C2 C6 N3 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 N3 C22 O4 CONECT C6 3 C1 O6 N2 CONECT C7 4 C8 C11 N2 H7 CONECT C8 4 C7 C13 H81 H82 CONECT C9 3 C10 N1 O3 CONECT C10 4 C9 C22 H101 H102 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 H121 H122 H123 CONECT N3 3 C1 C5 HN3 CONECT O6 1 C6 CONECT O1 1 C11 CONECT O2 2 N1 HO2 CONECT C13 4 C8 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 H231 H232 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT HO2 1 O2 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL HETNAM 2 002 EUCYL-L-LEUCINE FORMUL 002 C23 H35 N3 O6 RESIDUE 003 58 CONECT C2 3 O11 N3 N1 CONECT O11 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H7C1 H7C2 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C14 3 N15 C17 C5 CONECT C17 3 C14 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C5 3 C4 C14 C6 CONECT C6 3 C5 O13 N1 CONECT O13 1 C6 CONECT N1 3 C2 C6 C12 CONECT C12 4 N1 H121 H122 H123 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3 HETNAM 2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D HETNAM 3 003 IONE FORMUL 003 C26 H25 N5 O2 RESIDUE 004 20 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 3 CA CG1 CG2 CONECT CE 3 CD1 CD2 HE CONECT CD1 3 CE CG1 HD1 CONECT CD2 3 CE CG2 HD2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HE 1 CE CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET 004 20 HETSYN 004 L-Phenylglycine HETNAM 004 (2S)-amino(phenyl)ethanoic acid FORMUL 004 C8 H9 N1 O2 RESIDUE 005 27 CONECT C 3 O CA OXT CONECT N 3 CB1 HN HNA CONECT O 1 C CONECT CA 4 C CB1 OB2 HA CONECT CD 3 CG CE1 CE2 CONECT CG 4 CD CB1 HG HGA CONECT CH 3 CZ1 CZ2 HH CONECT CB1 4 N CA CG HB1 CONECT OB2 2 CA HOB2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CH CE1 HZ1 CONECT CZ2 3 CH CE2 HZ2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HB1 1 CB1 CONECT HOB2 1 OB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 005 27 HETNAM 005 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 005 C10 H13 N1 O3 RESIDUE 006 86 CONECT N2 3 C20 C48 HN2 CONECT C20 4 N2 C21 C28 H20 CONECT O20 2 C28 HO20 CONECT C21 4 C20 C22 H21 H21A CONECT O21 1 C29 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C20 O20 C29 H28 CONECT C29 3 O21 C28 N50 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 C41 C47 H40 CONECT O40 1 C48 CONECT C41 3 C40 C42 H41 CONECT O41 2 C45 C49 CONECT C42 3 C41 C43 C45 CONECT C43 4 C42 H43 H43A H43B CONECT C44 4 C46 H44 H44A H44B CONECT C45 3 O41 C42 C46 CONECT C46 3 C44 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C48 3 N2 O40 C49 CONECT C49 4 O41 C48 H49 H49A CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C29 C50 C54 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 END HET 006 86 HETSYN 006 KNI-10006 HETNAM 006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 006 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 006 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 006 rboxamide FORMUL 006 C35 H41 N3 O6 S1 RESIDUE 007 30 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C3 C4 H5C1 H5C2 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 007 30 HETSYN 007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE HETNAM 007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE FORMUL 007 C12 H17 N1 RESIDUE 008 48 CONECT F7 1 C1 CONECT C1 3 F7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C8 4 C6 C9 H8C1 H8C2 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 3 C19 C20 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C17 3 C18 C23 C16 CONECT C23 3 C22 C17 H23 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H261 1 N26 CONECT H262 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4 HETNAM 2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 F1 N3 O2 RESIDUE 009 88 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 C51 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C43 CONECT C42 3 C41 C45 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C43 C46 H44 CONECT C45 3 C42 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C51 4 C30 C56 H51 H51A CONECT C52 3 C53 C57 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 C57 CONECT C57 3 C52 C56 H57 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 END HET 009 88 HETNAM 009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylam HETNAM 2 009 ino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4 HETNAM 3 009 -carboxamide FORMUL 009 C37 H43 N5 O3 RESIDUE 00A 49 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P CC CONECT CC 3 O3P C1C O2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C CL4A C5C CONECT CL4A 1 C4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT O2 1 CC CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 xxCONECT HO2P 1 O2P CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 00A 49 HETNAM 00A 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosp HETNAM 2 00A horyl]adenosine FORMUL 00A C17 H17 Cl1 N5 O8 P1 RESIDUE 00B 21 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 SG3 CONECT CD 4 N SG3 HD HDA CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT SG3 2 CB CD CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HD 1 CD CONECT HDA 1 CD CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET 00B 21 HETNAM 00B (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 00B C6 H11 N1 O2 S1 RESIDUE 00C 17 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O O4 CONECT O 1 C CONECT CB 4 CA SG HB HBA CONECT SG 4 CB OD2 O3 OD1 CONECT OD2 1 SG CONECT O3 1 SG CONECT O4 2 C H6 CONECT OD1 2 SG HOD1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H6 1 O4 CONECT HOD1 1 OD1 END HET 00C 17 HETSYN 00C D-Cysteine sulfinic acid HETNAM 00C 3-sulfo-D-alanine FORMUL 00C C3 H7 N1 O5 S1 RESIDUE 00D 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB1 CB2 HA CONECT CB1 4 CA CD1 CD2 CD3 CONECT CB2 4 CA HB2 HB2A HB2B CONECT CD1 4 CB1 HD1 HD1A HD1B CONECT CD2 4 CB1 HD2 HD2A HD2B CONECT CD3 4 CB1 HD3 HD3A HD3B CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 END HET 00D 22 HETNAM 00D (2R)-3,3-dimethylbutan-2-amine FORMUL 00D C6 H15 N1 RESIDUE 00E 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C NB HAA HAB CONECT NB 3 CA CD1 CD2 CONECT OZ 2 CE1 CE2 CONECT CD1 4 NB CE1 HD1 HD1A CONECT CD2 4 NB CE2 HD2 HD2A CONECT CE1 4 OZ CD1 HE1 HE1A CONECT CE2 4 OZ CD2 HE2 HE2A CONECT OXT 2 C HXT CONECT HAA 1 CA CONECT HAB 1 CA CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HXT 1 OXT END HET 00E 21 HETNAM 00E morpholin-4-ylacetic acid FORMUL 00E C6 H11 N1 O3 RESIDUE 00F 36 CONECT N13 3 C15 HN13 HN1A CONECT C15 4 N13 C16 P33 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT P33 4 C15 O36 C37 OP3 CONECT O36 2 P33 HO36 CONECT C37 4 P33 C39 H37 H37A CONECT C39 4 C37 C40 C45 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C45 3 C39 O46 OXT CONECT O46 1 C45 CONECT OP3 1 P33 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 xxCONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT OXT 2 C45 HXT CONECT HXT 1 OXT END HET 00F 36 HETNAM 00F (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph HETNAM 2 00F oryl]-2-methylpropanoic acid FORMUL 00F C12 H18 N1 O4 P1 RESIDUE 00G 31 CONECT C17 3 C16 N13 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N13 H14 CONECT N13 3 C17 C14 C12 CONECT C12 4 N13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C3 CONECT C3 3 O10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C9 C6 CONECT C9 3 C5 C8 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HN7 1 N7 END HET 00G 31 HETNAM 00G 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole FORMUL 00G C14 H14 N2 O1 RESIDUE 00H 33 CONECT N12 3 C13 HN12 HN1A CONECT C13 4 N12 C14 P21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT P21 4 C13 O22 O23 C24 CONECT O22 2 P21 HO22 CONECT O23 1 P21 CONECT C24 4 P21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 OXT CONECT O27 1 C26 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 xxCONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT OXT 2 C26 HXT CONECT HXT 1 OXT END HET 00H 33 HETNAM 00H 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl] HETNAM 2 00H propanoic acid FORMUL 00H C11 H16 N1 O4 P1 RESIDUE 00I 77 CONECT C 3 O N1 CA CONECT N 3 S CA HN CONECT O 1 C CONECT S 4 N C2 O1S O2S CONECT C1 3 C2 C9 H1 CONECT N1 3 C CA1 HN1 CONECT O1 1 C21 CONECT C2 3 S C1 C3 CONECT N2 3 C21 C22 C62 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CF 3 CZ NG1 NG2 CONECT CG 4 CB CD HG HGA CONECT CZ 3 CF CE1 CE2 CONECT C10 3 C4 C5 C9 CONECT O1S 1 S CONECT C21 3 O1 N2 CA1 CONECT C22 4 N2 C32 H22 H22A CONECT O2S 1 S CONECT C32 4 C22 C42 H32 H32A CONECT C42 4 C32 C52 H42 H42A CONECT C52 4 C42 C62 H52 H52A CONECT C62 4 N2 C52 H62 H62A CONECT CA1 4 N1 C21 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 3 CE1 CG1 HD1 CONECT CD2 3 CE2 CG1 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT OE1 1 CD CONECT CE2 3 CZ CD2 HE2 CONECT CG1 3 CB1 CD1 CD2 CONECT NG1 2 CF HNG1 CONECT NG2 3 CF HNG2 HNGA CONECT HN 1 N CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OE2 2 CD HOE2 CONECT HG 1 CG CONECT HGA 1 CG CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNG1 1 NG1 CONECT HNG2 1 NG2 CONECT HNGA 1 NG2 CONECT HOE2 1 OE2 END HET 00I 77 HETNAM 00I N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-y HETNAM 2 00I lethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamin HETNAM 3 00I e FORMUL 00I C30 H35 N5 O6 S1 RESIDUE 00J 61 CONECT O30 1 C26 CONECT C26 3 O30 N28 C25 CONECT N28 3 C26 C2 H28 CONECT C2 4 N28 H21C H22C H23C CONECT C25 3 C26 C21 C17 CONECT C21 3 C25 C6 C24 CONECT C6 3 C21 C4 H6 CONECT C24 3 C21 O31 C10 CONECT O31 2 C24 C17 CONECT C17 3 C25 O31 C1 CONECT C1 4 C17 H11C H12C H13C CONECT C10 3 C24 C19 H10 CONECT C19 3 C10 C4 O34 CONECT C4 3 C6 C19 H4 CONECT O34 2 C19 C22 CONECT C22 3 O34 C7 C20 CONECT C7 3 C22 C8 H7 CONECT C20 3 C22 C5 C23 CONECT C5 3 C20 C3 H5 CONECT C23 3 C20 N27 C9 CONECT N27 2 C23 C8 CONECT C8 3 C7 N27 H8 CONECT C9 3 C23 C18 H9 CONECT C18 3 C9 C3 O33 CONECT C3 3 C5 C18 H3 CONECT O33 2 C18 C16 CONECT C16 4 O33 C15 H161 H162 CONECT C15 4 C16 N29 H151 H152 CONECT N29 3 C15 C11 C12 CONECT C11 4 N29 C13 H111 H112 CONECT C12 4 N29 C14 H121 H122 CONECT C14 4 C12 O32 H141 H142 CONECT O32 2 C14 C13 CONECT C13 4 C11 O32 H131 H132 CONECT H28 1 N28 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 00J 61 HETSYN 00J PF-00337210 HETNAM 00J N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-Y HETNAM 2 00J L]OXY}-1-BENZOFURAN-3-CARBOXAMIDE FORMUL 00J C26 H27 N3 O5 RESIDUE 00K 82 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA CX H40 CONECT N 3 C8 CA HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX NX CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT C1X 4 C6X C2X NX H1X CONECT C6X 4 C1X C5X H6X H6XA CONECT C5X 4 C6X C4X H5X H5XA CONECT C4X 4 C5X C3X H4X H4XA CONECT C3X 4 C4X C2X H3X H3XA CONECT C2X 4 C1X C3X H2X H2XA CONECT NX 3 CX C1X HNX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT HNX 1 NX CONECT H1X 1 C1X CONECT H2XA 1 C2X CONECT H3XA 1 C3X CONECT H4XA 1 C4X CONECT H5XA 1 C5X CONECT H6XA 1 C6X END HET 00K 82 HETSYN 00K MOL-106 HETNAM 00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)- HETNAM 2 00K 2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H- HETNAM 3 00K pyrazolo[1,2-a]pyridazine-1-carboxamide FORMUL 00K C28 H44 N6 O4 RESIDUE 00L 84 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C 4 O CA C9X H41 CONECT N 3 C8 CA HN CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT O1X 1 C9X CONECT C9X 3 C O1X N1X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT C1X 3 C6X C2X C7X CONECT C6X 3 C1X C5X H6X CONECT C5X 3 C6X C4X H5X CONECT C4X 3 C5X C3X H4X CONECT C3X 3 C4X C2X H3X CONECT C2X 3 C1X C3X H2X CONECT C7X 4 C1X C8X H7X H7XA CONECT C8X 4 C7X N1X H8X H8XA CONECT N1X 3 C9X C8X HN1X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT H7X 1 C7X CONECT H7XA 1 C7X CONECT H8X 1 C8X CONECT H8XA 1 C8X CONECT HN1X 1 N1X END HET 00L 84 HETSYN 00L MOL-126 HETNAM 00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{( HETNAM 2 00L 1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl HETNAM 3 00L ]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxa HETNAM 4 00L mide FORMUL 00L C30 H42 N8 O4 RESIDUE 00M 27 CONECT C60 4 N C61 C68 H60 CONECT N 3 C60 H H2 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O 1 C CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C H68 CONECT C 3 O C68 OXT CONECT H60 1 C60 CONECT H 1 N CONECT H2 1 N CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00M 27 HETNAM 00M (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 00M C10 H13 N1 O3 RESIDUE 00N 70 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA C1X H33 CONECT N 3 C8 CA HN CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O END HET 00N 70 HETSYN 00N MOL-127 HETNAM 00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[( HETNAM 2 00N S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydr HETNAM 3 00N o-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide FORMUL 00N C24 H34 N8 O3 S1 RESIDUE 00O 33 CONECT C37 3 C26 C7 H37 CONECT C26 3 C37 C25 H26 CONECT C25 3 C26 C34 H25 CONECT C34 3 C25 C23 H34 CONECT C23 3 C34 C7 H23 CONECT C7 3 C37 C23 CB CONECT CB 4 C7 CA C1 HB1 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT C1 3 CB C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2A CONECT H37 1 C37 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H23 1 C23 CONECT HB1 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2A 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00O 33 HETNAM 00O beta-phenyl-D-phenylalanine FORMUL 00O C15 H15 N1 O2 RESIDUE 00P 62 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C18 HN1 CONECT C2 4 C1 C3 C7 H2 CONECT N2 3 C5 HN2 HN2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N2 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 N1 C17 O19 CONECT O19 1 C18 CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET 00P 62 HETNAM 00P (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2 HETNAM 2 00P -(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]tr HETNAM 3 00P iazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00P C22 H29 N5 O5 S1 RESIDUE 00Q 73 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O NX CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NX 3 C CAX CDX CONECT CAX 4 NX CX CBX HAX CONECT CX 3 CAX OX NY CONECT OX 1 CX CONECT CBX 4 CAX CGX HBX HBXA CONECT CGX 4 CBX CDX HGX H17 CONECT CDX 4 NX CGX HDX H12 CONECT CY 4 OY CAY C17 HY CONECT NY 3 CX CAY HNY CONECT OY 2 CY HOY CONECT CAY 4 CY NY CBY HAY CONECT CBY 4 CAY CGY HBY HBYA CONECT CDY 4 NEY CGY HDY HDYA CONECT NEY 3 CDY CZY HNEY CONECT CGY 4 CBY CDY HGY HGYA CONECT NH1 2 CZY HNH1 CONECT NH2 3 CZY HNH2 HNHA CONECT CZY 3 NEY NH1 NH2 CONECT S1 2 C17 C71 CONECT N11 2 C17 C21 CONECT C17 3 CY S1 N11 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 S1 C21 C61 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HAX 1 CAX CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HGX 1 CGX CONECT H17 1 CGX CONECT HDX 1 CDX CONECT H12 1 CDX CONECT HNH1 1 NH1 CONECT HY 1 CY CONECT HNY 1 NY CONECT HOY 1 OY CONECT HAY 1 CAY CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HDY 1 CDY CONECT HDYA 1 CDY CONECT HNEY 1 NEY CONECT HGY 1 CGY CONECT HGYA 1 CGY CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 00Q 73 HETSYN 00Q RWJ-30353 HETNAM 00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hyd HETNAM 2 00Q roxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide FORMUL 00Q C27 H35 N7 O3 S1 RESIDUE 00R 66 CONECT C01 4 C02 C06 H01 H01A CONECT C02 4 C01 C03 N20 H02 CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 C22 H05 CONECT C06 4 C01 C05 H06 H06A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C02 C18 HN20 CONECT C22 3 C05 N23 C26 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H26 CONECT N27 3 C24 HN27 HN2A CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HN23 1 N23 END HET 00R 66 HETNAM 00R (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1 HETNAM 2 00R ,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro HETNAM 3 00R -1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00R C24 H29 N7 O5 S1 RESIDUE 00S 22 CONECT N23 3 C16 HN23 H2 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C24 H21 CONECT C24 3 C21 C27 C19 CONECT C27 3 C24 N35 N34 CONECT N35 2 C27 HN35 CONECT N34 3 C27 HN34 HN3A CONECT C19 3 C24 C18 H19 CONECT C18 3 C17 C19 H18 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN35 1 N35 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H2 1 N23 END HET 00S 22 HETNAM 00S 4-(aminomethyl)benzenecarboximidamide FORMUL 00S C8 H11 N3 RESIDUE 00T 22 CONECT N19 3 C10 HN19 H2 CONECT C10 4 N19 C6 H10 H10A CONECT C6 3 C10 C5 C7 CONECT C5 3 C6 C32 C4 CONECT C32 4 C5 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C7 CONECT CL1 1 C2 CONECT C7 3 C6 C2 H7 CONECT HN19 1 N19 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H2 1 N19 END HET 00T 22 HETNAM 00T (4-chlorobenzene-1,2-diyl)dimethanamine FORMUL 00T C8 H11 Cl1 N2 RESIDUE 00U 40 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 OXT CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET 00U 40 HETNAM 00U (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2 HETNAM 2 00U -a]pyridazine-1-carboxylic acid FORMUL 00U C15 H19 N3 O3 RESIDUE 00V 28 CONECT C 4 O CA CX H40 CONECT N 3 CA HN H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX OXT CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00V 28 HETNAM 00V (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid FORMUL 00V C7 H16 N2 O3 RESIDUE 00W 30 CONECT C 4 O CA CX H41 CONECT N 3 CA HN H2 CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT OX 1 CX CONECT CX 3 C OX OXT CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00W 30 HETNAM 00W 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro- HETNAM 2 00W hexonic acid FORMUL 00W C7 H16 N4 O3 RESIDUE 00X 22 CONECT N30 3 C31 HN30 HN3A CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET 00X 22 HETNAM 00X (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol FORMUL 00X C9 H11 N1 O1 RESIDUE 00Y 33 CONECT C 4 O CA C1X H33 CONECT N 3 CA HN H2 CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O CONECT H2 1 N END HET 00Y 33 HETNAM 00Y 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl HETNAM 2 00Y ]guanidine FORMUL 00Y C9 H17 N5 O1 S1 RESIDUE 011 25 CONECT C5 4 C4 C6 HAA HAAA CONECT C4 4 C5 C3 HAB HABA CONECT O 1 C1 CONECT C6 4 C5 C7 HAU HAUA CONECT C3 4 C4 C2 HAV HAVA CONECT C7 4 C6 N HAW HAWA CONECT C2 4 C3 C1 HAX HAXA CONECT N 3 C7 HNBA H2 CONECT C1 3 O C2 OXT CONECT HAA 1 C5 CONECT HAAA 1 C5 CONECT HAB 1 C4 CONECT HABA 1 C4 CONECT HAU 1 C6 CONECT HAUA 1 C6 CONECT HAV 1 C3 CONECT HAVA 1 C3 CONECT HAW 1 C7 CONECT HAWA 1 C7 CONECT HAX 1 C2 CONECT HAXA 1 C2 CONECT HNBA 1 N CONECT H2 1 N CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 011 25 HETNAM 011 7-aminoheptanoic acid FORMUL 011 C7 H15 N1 O2 RESIDUE 012 79 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 H30 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 O47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT O47 2 C43 C48 CONECT C48 4 O47 H48 H48A H48B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET 012 79 HETSYN 012 (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxyl HETSYN 2 012 ic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino HETSYN 3 012 )-2-hydroxy-propyl]-amide HETNAM 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]am HETNAM 2 012 ino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazol HETNAM 3 012 idine-4-carboxamide FORMUL 012 C31 H39 N5 O4 RESIDUE 013 15 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 O24 OXT CONECT O24 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 013 15 HETNAM 013 1,3-thiazol-5-ylmethyl hydrogen carbonate FORMUL 013 C5 H5 N1 O3 S1 RESIDUE 014 25 CONECT F 1 C8 CONECT CL 1 C10 CONECT C1 3 O1 C2 O2 CONECT N1 2 N2 C3 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C4 CONECT N2 3 N1 C4 C5 CONECT O2 1 C1 CONECT C3 3 N1 C2 H3 CONECT N3 3 C5 C6 HN3 CONECT C4 3 C2 N2 H4 CONECT N4 2 C5 C12 CONECT C5 3 N2 N3 N4 CONECT C6 3 N3 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 F C7 C10 CONECT C10 3 CL C8 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C6 C11 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN3 1 N3 END HET 014 25 HETNAM 014 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole- HETNAM 2 014 4-carboxylic acid FORMUL 014 C11 H6 Cl1 F1 N4 O2 RESIDUE 015 45 CONECT N11 3 C12 H11 H2 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 H58 H1 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H2 1 N11 CONECT H1 1 N58 END HET 015 45 HETNAM 015 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol FORMUL 015 C18 H24 N2 O1 RESIDUE 016 86 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 O40 C41 N60 CONECT O40 1 C40 CONECT C41 4 C40 O41 H41 H41A CONECT O41 2 C41 C42 CONECT C42 3 O41 C43 C48 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H44 H44A H44B CONECT C45 3 C43 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C42 C47 C49 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C50 C54 C69 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT C60 4 N60 C61 C68 H60 CONECT N60 3 C40 C60 HN60 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O61 1 C69 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C69 H68 CONECT C69 3 N50 O61 C68 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H60 1 C60 CONECT HN60 1 N60 CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 016 86 HETSYN 016 KNI-10772 HETNAM 016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 016 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 016 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 016 rboxamide FORMUL 016 C35 H41 N3 O6 S1 RESIDUE 017 75 CONECT N1 3 C2 H11 H12 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 017 75 HETSYN 017 Darunavir, TMC114, UIC-94017 HETNAM 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[ HETNAM 2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD HETNAM 3 017 ROXYPROPYLCARBAMATE FORMUL 017 C27 H37 N3 O7 S1 RESIDUE 018 29 CONECT OAR 1 NAQ CONECT NAQ 3 OAR OAP CAI CONECT OAP 1 NAQ CONECT CAI 3 NAQ CAH CAJ CONECT CAH 3 CAI CAD HAH CONECT CAD 3 CAH CAC CAE CONECT CAC 4 CAD FAA FAG FAB CONECT FAA 1 CAC CONECT FAG 1 CAC CONECT FAB 1 CAC CONECT CAJ 3 CAI CAF NAK CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAD CAF HAE CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAN CAS CONECT CAN 3 CAM SAO HAN CONECT SAO 2 CAN CAT CONECT CAT 3 SAO CAS HAT CONECT CAS 3 CAM CAT HAS CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAS 1 CAS END HET 018 29 HETNAM 018 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)anil HETNAM 2 018 ine FORMUL 018 C12 H9 F3 N2 O2 S1 RESIDUE 019 28 CONECT C21 3 N74 O76 OXT CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 019 28 HETNAM 019 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbami HETNAM 2 019 c acid FORMUL 019 C9 H14 N2 O2 S1 RESIDUE 01A 99 CONECT O7A 2 P3A HO7A CONECT P3A 4 O7A O9A O8A O3A' CONECT O9A 2 P3A HO9A CONECT O8A 1 P3A CONECT O3A' 2 P3A C3A' CONECT C3A' 4O3A' C2A' C4A' H3A' CONECT C2A' 4C3A' O2A' C1A' H2A' CONECT O2A' 2C2A' H2AA CONECT C1A' 4C2A' N9A O4A' H1A' CONECT N9A 3C1A' C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C4A C2A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT O4A' 2C1A' C4A' CONECT C4A' 4C3A' O4A' C5A' H4A' CONECT C5A' 4C4A' O5A' H5A' H5AA CONECT O5A' 2C5A' P1A CONECT P1A 4O5A' O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP HCP HCPA CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P H7PA CONECT C6P 4 C7P C5P H6P H6PA CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P C2P H3P H3PA CONECT C2P 4 C3P S1P H2P H2PA CONECT S1P 2 C2P C1 CONECT C1 4 S1P C H1 H1A CONECT C 3 C1 O2 C1' CONECT O2 1 C CONECT C1' 3 C C6 C2 CONECT C6 3 C1' C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1' C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL4A CONECT CL4A 1 C4 xxCONECT HO7A 1 O7A xxCONECT HO9A 1 O9A CONECT H3A' 1C3A' CONECT H2A' 1C2A' CONECT H2AA 1O2A' CONECT H1A' 1C1A' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H4A' 1C4A' CONECT H5A' 1C5A' CONECT H5AA 1C5A' xxCONECT HO2A 1 O2A xxCONECT HO5A 1 O5A CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HN4P 1 N4P CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET 01A 99 HETNAM 01A 4-Chlorophenacyl-coenzyme A FORMUL 01A C29 H41 Cl1 N7 O17 P3 S1 RESIDUE 01B 27 CONECT C1 4 C2 N2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C1 HN2 HN2A CONECT O2 2 C2 HO2 CONECT C3 3 C2 OXT O3 CONECT OXT 2 C3 HXT CONECT C6 4 C1 C7 H6 H6A CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HXT 1 OXT CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 01B 27 HETNAM 01B (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 01B C10 H13 N1 O3 RESIDUE 01C 32 CONECT N 3 CA HN3 H2 CONECT CA 4 N CB C H25 CONECT CB 4 CA CG H261 H262 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H30 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HN33 CONECT CZ2 3 CE2 CH2 H34 CONECT CH2 3 CZ2 CZ3 H35 CONECT CZ3 3 CH2 CE3 H36 CONECT CE3 3 CD2 CZ3 H37 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C F11 F12 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT C2 4 C1 F21 F22 F23 CONECT F21 1 C2 CONECT F22 1 C2 CONECT F23 1 C2 CONECT HN3 1 N CONECT H25 1 CA CONECT H261 1 CB CONECT H262 1 CB CONECT H30 1 CD1 CONECT HN33 1 NE1 CONECT H34 1 CZ2 CONECT H35 1 CH2 CONECT H36 1 CZ3 CONECT H37 1 CE3 CONECT H2 1 N END HET 01C 32 HETNAM 01C (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pen HETNAM 2 01C tan-3-one FORMUL 01C C13 H11 F5 N2 O1 RESIDUE 01E 87 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA CONECT CB1 4 CA1 CG11 CG21 CG31 CONECT CG11 4 CB1 HG11 HG12 HG13 CONECT CG21 4 CB1 HG21 HG22 HG23 CONECT CG31 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 3 CB2 OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 4 CA3 O3 C11 H43 CONECT O3 2 C3 H44 CONECT CB3 4 CA3 HB1 HB21 HB31 CONECT C11 3 C3 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C4 H311 H321 CONECT C4 3 C31 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT H 1 N CONECT HA 1 CA1 CONECT HG11 1CG11 CONECT HG12 1CG11 CONECT HG13 1CG11 CONECT HG21 1CG21 CONECT HG22 1CG21 CONECT HG23 1CG21 CONECT HG31 1CG31 CONECT HG32 1CG31 CONECT HG33 1CG31 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB1 1 CB3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HN2 1 N21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H43 1 C3 CONECT H44 1 O3 END HET 01E 87 HETSYN 01E BILC 821 HETNAM 01E (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)- HETNAM 2 01E 3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-y HETNAM 3 01E l]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimeth HETNAM 4 01E yl-butanamide FORMUL 01E C31 H44 I1 N5 O6 RESIDUE 01F 12 CONECT C 3 O O1 OXT CONECT O 1 C CONECT O1 2 C C1 CONECT C1 4 O1 C2 H241 H242 CONECT C2 4 C1 H251 H252 H253 CONECT H241 1 C1 CONECT H242 1 C1 CONECT H251 1 C2 CONECT H252 1 C2 CONECT H253 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01F 12 HETNAM 01F ethyl hydrogen carbonate FORMUL 01F C3 H6 O3 RESIDUE 01G 61 CONECT CAA 4 CAC NAE HAA1 HAA2 CONECT CAC 4 CAA OAF HAC1 HAC2 CONECT OAF 2 CAC CAD CONECT CAD 4 OAF CAB HAD1 HAD2 CONECT CAB 4 CAD NAE HAB1 HAB2 CONECT NAE 3 CAA CAB C8 CONECT C8 3 NAE N7 N9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 2 PA HO2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3G O1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT O1G 2 PG HO1G CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G xxCONECT HO1G 1 O1G END HET 01G 61 HETNAM 01G 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphat HETNAM 2 01G e) FORMUL 01G C14 H23 N6 O15 P3 RESIDUE 01H 20 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 HN7 H2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H2 1 N7 END HET 01H 20 HETNAM 01H 4-hydrazinylbutan-1-amine FORMUL 01H C4 H13 N3 RESIDUE 01I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAK CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAB CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 1 CAR CONECT OAT 2 CAQ HOAT CONECT OAU 1 CAQ CONECT OAV 2 CAR HOAV CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAT 1 OAT CONECT HOAV 1 OAV END HET 01I 30 HETNAM 01I naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid FORMUL 01I C16 H8 O6 RESIDUE 01J 50 CONECT C10 3 O10 C11 OXT CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 01J 50 HETNAM 01J N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phe HETNAM 2 01J nylalanine FORMUL 01J C20 H24 N2 O4 RESIDUE 01K 117 CONECT O1 2 P2 HO1 CONECT P2 4 O1 O3 O37 O38 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O35 O36 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H6 H6A CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 3 C10 N13 O34 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 N17 O33 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 H21 H21A CONECT C22 3 C21 NZ O32 CONECT NZ 3 C22 CE HNZ CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA C61 HN CONECT C 3 CA O N64 CONECT O 1 C CONECT O33 1 C16 CONECT O34 1 C12 CONECT O35 1 P4 CONECT O36 2 P4 HO36 CONECT O37 1 P2 CONECT O38 2 P2 C39 CONECT C40 4 C41 C39 O60 H40 CONECT C41 4 C40 O42 C47 H41 CONECT O45 2 P43 HO45 CONECT O46 2 P43 HO46 CONECT C54 3 N50 C53 N55 CONECT C63 4 C61 H63 H63A H63B CONECT C61 3 N C63 O62 CONECT O62 1 C61 CONECT N64 3 C HN64 HN6A CONECT O32 1 C22 CONECT C39 4 O38 C40 H39 H39A CONECT O60 2 C40 C49 CONECT O42 2 C41 P43 CONECT P43 4 O45 O46 O42 O44 CONECT O44 1 P43 CONECT C47 4 C41 O48 C49 H47 CONECT O48 2 C47 HO48 CONECT C49 4 O60 C47 N50 H49 CONECT N50 3 C54 C49 C51 CONECT C51 3 N50 N52 H51 CONECT N52 2 C51 C53 CONECT C53 3 C54 N52 C58 CONECT N55 2 C54 C56 CONECT C56 3 N55 N57 H56 CONECT N57 2 C56 C58 CONECT C58 3 C53 N57 N59 CONECT N59 3 C58 HN59 HN5A xxCONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HNZ 1 NZ CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N xxCONECT HO36 1 O36 CONECT H40 1 C40 CONECT H41 1 C41 xxCONECT HO45 1 O45 xxCONECT HO46 1 O46 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H47 1 C47 CONECT HO48 1 O48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H56 1 C56 CONECT HN59 1 N59 CONECT HN5A 1 N59 END HET 01K 117 HETSYN 01K Lysine-COENZYME A derivative HETNAM 01K [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETNAM 2 01K hosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-car HETNAM 3 01K bamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thi HETNAM 4 01K a-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate FORMUL 01K C31 H53 N10 O19 P3 S1 RESIDUE 01L 24 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C5 HN6 H2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 CONECT H2 1 N6 END HET 01L 24 HETNAM 01L [(1R)-1-amino-4-methoxybutyl]boronic acid FORMUL 01L C5 H14 B1 N1 O3 RESIDUE 01M 25 CONECT C27 3 O28 C29 OXT CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 01M 25 HETNAM 01M (3S)-1-carbamimidoylpiperidine-3-carboxylic acid FORMUL 01M C7 H13 N3 O2 RESIDUE 01N 35 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N H13 CONECT CB 4 CA CG H141 H142 CONECT CG 4 CB CD1 CD2 H15 CONECT CD1 4 CG CE1 H161 H162 CONECT CE1 4 CD1 CZ H171 H172 CONECT CZ 4 CE1 CE2 H181 H182 CONECT CE2 4 CZ CD2 H191 H192 CONECT CD2 4 CG CE2 H201 H202 CONECT N 3 CA C1 H5 CONECT C1 4 N C2 H211 H212 CONECT C2 3 C1 O21 O22 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT H13 1 CA CONECT H141 1 CB CONECT H142 1 CB CONECT H15 1 CG CONECT H161 1 CD1 CONECT H162 1 CD1 CONECT H171 1 CE1 CONECT H172 1 CE1 CONECT H181 1 CZ CONECT H182 1 CZ CONECT H191 1 CE2 CONECT H192 1 CE2 CONECT H201 1 CD2 CONECT H202 1 CD2 CONECT H5 1 N CONECT H211 1 C1 CONECT H212 1 C1 CONECT HO2 1 O21 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01N 35 HETNAM 01N N-(carboxymethyl)-3-cyclohexyl-D-alanine FORMUL 01N C11 H19 N1 O4 RESIDUE 01O 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01O 23 HETNAM 01O 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01O C7 H12 N4 RESIDUE 01P 56 CONECT C1 3 C23 C24 H1 CONECT N1 3 C3 C5 C15 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H2 H2A CONECT N2 3 C18 C24 HN2 CONECT O2 2 C14 C17 CONECT C3 4 N1 C2 H3 H3A CONECT N3 2 C21 C22 CONECT C4 3 N4 N5 N6 CONECT N4 2 C4 C23 CONECT C5 4 N1 C6 H5 H5A CONECT N5 2 C4 C24 CONECT C6 4 O1 C5 H6 H6A CONECT N6 3 C4 C12 HN6 CONECT C7 3 C8 C20 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C21 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 N6 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O2 C13 C15 CONECT C15 3 N1 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 4 O2 H17 H17A H17B CONECT C18 3 N2 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 N3 C10 C20 CONECT C22 3 N3 C18 H22 CONECT C23 3 C1 N4 H23 CONECT C24 3 C1 N2 N5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 END HET 01P 56 HETSYN 01P None HETNAM 01P N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinoli HETNAM 2 01P n-3-yl)pyrimidine-2,4-diamine FORMUL 01P C24 H24 N6 O2 RESIDUE 01Q 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01Q 23 HETNAM 01Q 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01Q C7 H12 N4 RESIDUE 01R 21 CONECT N19 3 C20 H19 H2 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H2 1 N19 END HET 01R 21 HETNAM 01R N-(pyridin-4-yl)ethane-1,2-diamine FORMUL 01R C7 H11 N3 RESIDUE 01S 43 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 HB11 HB21 HB3 CONECT N2 3 C2 CA2 H1 CONECT CA2 4 N2 C3 HA2 HA3 CONECT C3 3 CA2 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 HN1 HN2 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HN1 1 N3 CONECT HN2 1 N3 END HET 01S 43 HETNAM 01S N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alany HETNAM 2 01S lglycinamide FORMUL 01S C12 H22 N4 O5 RESIDUE 01T 56 CONECT C5 3 C6 N4 C11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C10 4 C7 H10 H10A H10B CONECT C15 3 C16 C3 C14 CONECT C17 3 O19 O18 C16 CONECT C20 3 C21 C26 C14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O19 2 C17 HO19 CONECT O18 1 C17 CONECT C16 4 C15 C17 H16 H16A CONECT C3 3 C15 C2 N4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT N4 2 C5 C3 CONECT C9 4 C7 H9 H9A H9B CONECT C11 3 C5 C12 C14 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 HN13 HN1A CONECT C14 3 C15 C20 C11 CONECT C25 3 C26 C23 H25 CONECT C23 3 C22 C24 C25 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO19 1 O19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H25 1 C25 END HET 01T 56 HETSYN 01T TAK-100 HETNAM 01T [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-me HETNAM 2 01T thylphenyl)pyridin-3-yl]acetic acid FORMUL 01T C22 H30 N2 O2 RESIDUE 01U 18 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H2 1 N25 END HET 01U 18 HETNAM 01U 1,3-benzothiazole-2,6-diamine FORMUL 01U C7 H7 N3 S1 RESIDUE 01V 17 CONECT N' 3 CA' HN' H2 CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT H2 1 N' END HET 01V 17 HETNAM 01V 1-(2,5-dichlorophenyl)methanamine FORMUL 01V C7 H7 Cl2 N1 RESIDUE 01W 32 CONECT O52 1 N5 CONECT N5 3 O52 O5 C5 CONECT O5 1 N5 CONECT C5 3 N5 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 O32 O3 CONECT O32 1 N3 CONECT O3 1 N3 CONECT C2 3 C7 C3 N13 CONECT N13 3 C2 C1 HN13 CONECT C1 4 N13 CB H11 H21 CONECT CB 4 C1 CA H1B H2B CONECT CA 4 CB N C HA CONECT N 4 CA H1N H2N H3N CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN13 1 N13 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT H1N 1 N CONECT H2N 1 N CONECT H3N 1 N END HET 01W 32 HETNAM 01W (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate FORMUL 01W C10 H12 N4 O6 RESIDUE 01X 24 CONECT N' 3 CA' H' H2 CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH OXT CONECT OH 1 CH CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT H2 1 N' CONECT OXT 2 CH HXT CONECT HXT 1 OXT END HET 01X 24 HETNAM 01X [2-(aminomethyl)-4-chlorophenoxy]acetic acid FORMUL 01X C9 H10 Cl1 N1 O3 RESIDUE 01Y 22 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C45 H47 H47A CONECT C45 4 C44 C47 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Y 22 HETNAM 01Y (cyclopentyloxy)acetic acid FORMUL 01Y C7 H12 O3 RESIDUE 01Z 25 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C44 C46 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Z 25 HETNAM 01Z (cyclohexyloxy)acetic acid FORMUL 01Z C8 H14 O3 RESIDUE 020 29 CONECT FAB 1 CAC CONECT CAC 4 FAB FAG FAA CAD CONECT FAG 1 CAC CONECT FAA 1 CAC CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH NAQ CAJ CONECT NAQ 3 CAI OAR OAP CONECT OAR 1 NAQ CONECT OAP 1 NAQ CONECT CAJ 3 CAF CAI NAK CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAS OAN CONECT CAS 3 CAM CAT HAS CONECT OAN 2 CAM CAO CONECT CAO 3 OAN CAT HAO CONECT CAT 3 CAS CAO HAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAT 1 CAT END HET 020 29 HETNAM 020 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline FORMUL 020 C12 H9 F3 N2 O3 RESIDUE 021 23 CONECT C14 3 O32 C15 OXT CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 021 23 HETNAM 021 N-cyclopentylglycine FORMUL 021 C7 H13 N1 O2 RESIDUE 022 53 CONECT C1 3 N2 N5 H1 CONECT N2 3 C1 C3 C11 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C1 C4 CONECT C11 3 N2 C13 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT C24 3 C15 C26 N29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 C35 CONECT N29 3 C24 C28 C45 CONECT C35 4 C28 C37 H35 H35A CONECT C37 4 C35 C38 H37 H37A CONECT C38 3 C37 O41 O43 CONECT O41 1 C38 CONECT O43 2 C38 HO43 CONECT C45 3 N29 C47 C51 CONECT C47 3 C45 C48 C64 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C58 CONECT C50 3 C49 C51 H50 CONECT C51 3 C45 C50 H51 CONECT C58 3 C49 O59 N62 CONECT O59 1 C58 CONECT N62 3 C58 HN62 HN6A CONECT C64 4 C47 H64 H64A H64B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO43 1 O43 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 022 53 HETSYN 022 N6022 HETNAM 022 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-y HETNAM 2 022 l)phenyl]-1H-pyrrol-2-yl}propanoic acid FORMUL 022 C24 H22 N4 O3 RESIDUE 023 61 CONECT C25 4 N18 H251 H252 H253 CONECT N18 3 C25 C14 H18 CONECT C14 3 N18 O19 C10 CONECT O19 1 C14 CONECT C10 4 C14 C15 N5 H10 CONECT C15 4 C10 C22 C21 C20 CONECT C22 4 C15 H221 H222 H223 CONECT C21 4 C15 H211 H212 H213 CONECT C20 4 C15 H201 H202 H203 CONECT N5 3 C10 C2 H5 CONECT C2 3 N5 O6 C1 CONECT O6 1 C2 CONECT C1 4 C2 C3 C4 H1 CONECT C3 4 C1 C8 N7 H3 CONECT C8 4 C3 H81C H82C H83C CONECT N7 3 C3 O12 C11 CONECT O12 2 N7 H12 CONECT C11 3 N7 O16 H11 CONECT O16 1 C11 CONECT C4 4 C1 C9 H41C H42C CONECT C9 4 C4 C13 H91C H92C CONECT C13 4 C9 C17 H131 H132 CONECT C17 3 C13 C23 C24 CONECT C23 3 C17 C26 H23 CONECT C26 3 C23 C28 H26 CONECT C28 3 C26 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C17 C27 H24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 N18 CONECT H10 1 C10 CONECT H5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H12 1 O12 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 023 61 HETNAM 023 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHE HETNAM 2 023 NYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE FORMUL 023 C21 H33 N3 O4 RESIDUE 024 47 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N27 3 C11 C28 HN27 CONECT C28 4 N27 C30 C34 H28 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C28 C33 H341 H342 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET 024 47 HETNAM 024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL HETNAM 2 024 ]THIOPHENE-2-CARBOXYLIC ACID FORMUL 024 C19 H20 Br1 N1 O5 S1 RESIDUE 025 19 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 O24 O25 O1 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT O1 2 S11 H1 CONECT H1 1 O1 END HET 025 19 HETNAM 025 3-(trifluoromethyl)benzenesulfonic acid FORMUL 025 C7 H5 F3 O3 S1 RESIDUE 026 27 CONECT N26 3 C27 C31 H2 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N26 END HET 026 27 HETNAM 026 3-(piperazin-1-yl)propan-1-amine FORMUL 026 C7 H17 N3 RESIDUE 027 55 CONECT N1 2 N2 C3 CONECT N2 3 N1 C4 C19 CONECT C3 3 N1 C6 N8 CONECT C4 3 N2 C5 O18 CONECT C5 3 C4 C6 C13 CONECT C6 3 C3 C5 C16 CONECT C7 3 N8 C9 N11 CONECT N8 3 C3 C7 HN8 CONECT C9 3 C7 C15 H9 CONECT N10 3 N11 C15 HN10 CONECT N11 2 C7 N10 CONECT N12 3 C14 C21 C22 CONECT C13 3 C5 C14 H13 CONECT C14 3 N12 C13 C20 CONECT C15 3 C9 N10 C26 CONECT C16 3 C6 C20 H16 CONECT N17 3 C23 C24 C25 CONECT O18 1 C4 CONECT C19 4 N2 C27 C28 H19 CONECT C20 3 C14 C16 H20 CONECT C21 4 N12 C24 H21 H21A CONECT C22 4 N12 C23 H22 H22A CONECT C23 4 N17 C22 H23 H23A CONECT C24 4 N17 C21 H24 H24A CONECT C25 4 N17 H25 H25A H25B CONECT C26 4 C15 H26 H26A H26B CONECT C27 4 C19 H27 H27A H27B CONECT C28 4 C19 H28 H28A H28B CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN10 1 N10 END HET 027 55 HETNAM 027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl HETNAM 2 027 )amino]-2-(propan-2-yl)phthalazin-1(2H)-one FORMUL 027 C20 H27 N7 O1 RESIDUE 028 34 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM PAO PAP OAD CONECT PAO 4 CAN OAE OAF OAB CONECT OAE 1 PAO CONECT OAF 2 PAO HOAF CONECT OAB 2 PAO HOAB CONECT PAP 4 CAN OAG OAH OAC CONECT OAG 2 PAP HOAG CONECT OAH 2 PAP HOAH CONECT OAC 1 PAP CONECT OAD 2 CAN HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM xxCONECT HOAF 1 OAF xxCONECT HOAB 1 OAB xxCONECT HOAG 1 OAG xxCONECT HOAH 1 OAH CONECT HOAD 1 OAD END HET 028 34 HETNAM 028 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 028 C7 H18 O7 P2 RESIDUE 029 31 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 O13 OXT CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 029 31 HETNAM 029 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid FORMUL 029 C9 H17 N3 O2 RESIDUE 02A 14 CONECT N25 3 C28 C26 H2 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 O30 OXT CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H2 1 N25 CONECT OXT 2 C29 HXT CONECT HXT 1 OXT END HET 02A 14 HETNAM 02A (2S)-azetidine-2-carboxylic acid FORMUL 02A C4 H7 N1 O2 RESIDUE 02B 29 CONECT S20 4 O21 O22 C11 O1 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT O1 2 S20 H1 CONECT H1 1 O1 END HET 02B 29 HETNAM 02B 4-methoxy-2,3,6-trimethylbenzenesulfonic acid FORMUL 02B C10 H14 O4 S1 RESIDUE 02C 18 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 HN8 H2 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H2 1 N8 END HET 02C 18 HETNAM 02C 2-(aminomethyl)-1,3-thiazole-4-carboximidamide FORMUL 02C C5 H8 N4 S1 RESIDUE 02D 19 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C9 HN10 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H1 1 N10 END HET 02D 19 HETNAM 02D 5-(aminomethyl)thiophene-2-carboximidamide FORMUL 02D C6 H9 N3 S1 RESIDUE 02E 46 CONECT OP1 2 P HOP1 CONECT OP4 2 P H50 CONECT OP3 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT O2 2 C1 C2 CONECT C61 3 OP3 C411 C421 CONECT OP2 2 P C51 CONECT C51 3 OP2 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C5 HN6 H1 CONECT C411 3 C61 C451 H441 CONECT C421 3 C61 C431 H451 CONECT C431 3C421 C441 H461 CONECT C441 3C431 C451 H47 CONECT C451 3C411 C441 H48 xxCONECT HOP1 1 OP1 xxCONECT H50 1 OP4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H441 1C411 CONECT H451 1C421 CONECT H461 1C431 CONECT H47 1C441 CONECT H48 1C451 CONECT H1 1 N6 END HET 02E 46 HETNAM 02E (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-met HETNAM 2 02E hoxy-but-3-en-1-amine FORMUL 02E C17 H22 N1 O5 P1 RESIDUE 02F 25 CONECT P 4 C5 OP1 OP2 OP3 CONECT C1 4 O2 H1 H1A H1B CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 P C4 N6 H5 CONECT N6 3 C5 HN6 H6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6 1 N6 END HET 02F 25 HETNAM 02F [(1S)-1-amino-4-methoxybutyl]phosphonic acid FORMUL 02F C5 H14 N1 O4 P1 RESIDUE 02G 23 CONECT C2 4 C3 C1 H01 H01A CONECT C7 4 C6 S H02 H02A CONECT C6 4 C7 C5 H03 H03A CONECT C5 3 C6 C4 H04 CONECT C4 3 C5 C3 H05 CONECT C3 4 C2 C4 O2 H06 CONECT C1 3 C2 O1 OXT CONECT O2 2 C3 H2 CONECT O1 1 C1 CONECT S 2 C7 HS30 CONECT H01 1 C2 CONECT H01A 1 C2 CONECT H02 1 C7 CONECT H02A 1 C7 CONECT H03 1 C6 CONECT H03A 1 C6 CONECT H04 1 C5 CONECT H05 1 C4 CONECT H06 1 C3 CONECT HS30 1 S CONECT H2 1 O2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 02G 23 HETNAM 02G (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid FORMUL 02G C7 H12 O3 S1 RESIDUE 02H 54 CONECT N1 3 C2 HN1 H1 CONECT C4 4 C7 C3 H4 H4A CONECT C5 4 C15 C2 H5 H5A CONECT C7 4 C4 C8 N6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C5 C20 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C4 C2 O51 H3 CONECT N6 3 C7 HN6 H6 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 C44 CONECT C19 3 C20 C18 H19 CONECT C44 3 C18 C45 C49 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT O51 2 C3 HO51 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H1 1 N1 CONECT H6 1 N6 END HET 02H 54 HETNAM 02H (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phen HETNAM 2 02H yl]hexan-3-ol FORMUL 02H C23 H27 N3 O1 RESIDUE 02I 34 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 C5' CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H12' H22' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C8 C4' O5' H5' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P END HET 02I 34 HETNAM 02I (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H HETNAM 2 02I -7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphat HETNAM 3 02I e FORMUL 02I C10 H12 N5 O6 P1 RESIDUE 02J 14 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O1 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 N2 CONECT N2 2 O1 C3 CONECT C3 3 C4 N2 C41 CONECT C41 3 C3 O42 OXT CONECT O42 1 C41 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT OXT 2 C41 HXT CONECT HXT 1 OXT END HET 02J 14 HETNAM 02J 5-methyl-1,2-oxazole-3-carboxylic acid FORMUL 02J C5 H5 N1 O3 RESIDUE 02K 23 CONECT O 1 C CONECT CD 4 CG CE HAP HAPA CONECT CG 4 CD CB HAQ HAQA CONECT CE 4 CD CH HAR HARA CONECT CB 4 CG CA HB1 HB2 CONECT CH 4 CE CA HAT HATA CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT CA 4 CB CH N C CONECT HAP 1 CD CONECT HAPA 1 CD CONECT HAQ 1 CG CONECT HAQA 1 CG CONECT HAR 1 CE CONECT HARA 1 CE CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT 1 CH CONECT HATA 1 CH CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02K 23 HETNAM 02K 1-aminocyclohexanecarboxylic acid FORMUL 02K C7 H13 N1 O2 RESIDUE 02L 32 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG C36 HD21 CONECT C36 4 ND2 C37 H36 H36A CONECT C37 4 C36 C40 C38 C39 CONECT C40 4 C37 H40 H40A H40B CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O 1 C CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02L 32 HETSYN 02L N-beta-neopentyl asparagine HETNAM 02L N-(2,2-dimethylpropyl)-L-asparagine FORMUL 02L C9 H18 N2 O3 RESIDUE 02N 20 CONECT C20 4 C21 N16 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C27 C25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C20 HN16 H2 CONECT C23 3 C22 C24 H23 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C24 C26 H25 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H25 1 C25 CONECT H2 1 N16 END HET 02N 20 HETNAM 02N 1-(4-methylphenyl)methanamine FORMUL 02N C8 H11 N1 RESIDUE 02O 30 CONECT C 3 CA O OXT CONECT C41 4 C40 H41 H41A H41B CONECT C40 4 C41 C42 C43 C37 CONECT C42 4 C40 H42 H42A H42B CONECT C43 4 C40 H43 H43A H43B CONECT C37 3 C40 N36 N38 CONECT N36 2 C37 C1 CONECT N38 2 C37 O39 CONECT O39 2 N38 C1 CONECT C1 3 N36 O39 CB CONECT CB 4 C1 CA HB1 HB2 CONECT CA 4 C CB N HA CONECT N 3 CA H H2 CONECT O 1 C CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02O 30 HETNAM 02O 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine FORMUL 02O C9 H15 N3 O3 RESIDUE 02P 54 CONECT N10 3 C8 HN10 HN1A CONECT C8 4 N10 C9 C7 H8 CONECT C9 3 C8 O12 N11 CONECT O12 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C26 H3 CONECT C5 3 C4 C6 H5 CONECT C26 3 C3 C1 H26 CONECT C6 3 C5 C1 H6 CONECT C1 3 C26 C6 H1 CONECT N11 3 C9 C13 C14 CONECT C13 4 N11 C17 C15 H13 CONECT C17 3 C13 O28 N18 CONECT O28 1 C17 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C14 H16 H16A CONECT C14 4 N11 C16 H14 H14A CONECT CL2 1 C23 CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 C25 C27 CONECT C22 3 C20 C23 H22 CONECT C23 3 CL2 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 N21 C24 H25 CONECT C27 4 N21 H27 H27A H27B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 02P 54 HETNAM 02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)met HETNAM 2 02P hyl]-L-prolinamide FORMUL 02P C21 H26 Cl1 N4 O2 1+ RESIDUE 02Q 24 CONECT C28 3 C9 O29 OXT CONECT C38 4 C33 H38 H38A H38B CONECT C33 3 C38 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C36 H37 CONECT C36 3 C37 C32 H36 CONECT C32 3 C33 C36 C31 CONECT C31 4 C32 C9 H31 H31A CONECT C9 4 C28 C31 H9 H9A CONECT O29 1 C28 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OXT 2 C28 HXT CONECT HXT 1 OXT END HET 02Q 24 HETNAM 02Q 3-(2-methylphenyl)propanoic acid FORMUL 02Q C10 H12 O2 RESIDUE 02R 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL7 CONECT C8 4 N30 C1 H8 H8A CONECT N30 3 C8 HN30 H1 CONECT C1 3 C6 C8 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN30 1 N30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N30 END HET 02R 17 HETNAM 02R 1-(2-chlorophenyl)methanamine FORMUL 02R C7 H8 Cl1 N1 RESIDUE 02S 29 CONECT C8 3 C27 C34 C30 CONECT C27 3 C8 O28 OXT CONECT O28 1 C27 CONECT C34 3 C8 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C30 3 C8 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 O35 CONECT O35 2 C32 C36 CONECT C36 4 O35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 02S 29 HETNAM 02S 4-(benzyloxy)benzoic acid FORMUL 02S C14 H12 O3 RESIDUE 02T 17 CONECT C4 3 C5 S3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 H7 H7A H7B CONECT S3 2 C4 C1 CONECT C1 3 C6 S3 C2 CONECT C2 4 C1 N29 H2 H2A CONECT N29 3 C2 HN29 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN29 1 N29 CONECT H1 1 N29 END HET 02T 17 HETNAM 02T 1-(3-methylthiophen-2-yl)methanamine FORMUL 02T C6 H9 N1 S1 RESIDUE 02U 51 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 C1 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT C1 4 CH3 C2 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 C7 H13 H14 CONECT C7 3 C6 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 C14 H23 CONECT C13 4 C12 H24 H25 H26 CONECT C14 4 C12 C15 H27 H28 CONECT C15 4 C14 H29 H30 H31 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C15 END HET 02U 51 HETNAM 02U 14-methylhexadec-9-enoic acid FORMUL 02U C17 H32 O2 RESIDUE 02V 25 CONECT N 3 C1 CA H2 CONECT C1 4 N H17 H17A H17B CONECT CA 4 N C19 C H18 CONECT C19 3 CA C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H1 CONECT C23 3 C21 C24 O2 CONECT C24 3 C22 C23 O1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 2 C23 HO81 CONECT H17 1 C1 CONECT H17A 1 C1 CONECT H17B 1 C1 CONECT H18 1 CA CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO81 1 O2 CONECT H2 1 N CONECT H1 1 C22 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT O1 2 C24 H3 CONECT H3 1 O1 END HET 02V 25 HETNAM 02V (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid FORMUL 02V C9 H11 N1 O4 RESIDUE 02W 26 CONECT C1 4 C2 N4 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 HN1 H3 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 N4 CONECT N3 2 C14 C20 CONECT N4 3 C1 C19 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H3 1 N1 END HET 02W 26 HETNAM 02W 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine FORMUL 02W C10 H13 N3 RESIDUE 02X 23 CONECT C3 3 O1 C4 OXT CONECT O1 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 C8 C9 H6 CONECT C7 3 C5 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT OXT 2 C3 HXT CONECT HXT 1 OXT CONECT O3 2 C7 H1 CONECT H1 1 O3 END HET 02X 23 HETNAM 02X (2S)-2-(propan-2-yl)butanedioic acid FORMUL 02X C7 H12 O4 RESIDUE 02Y 22 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA C1 CONECT C2 4 CA C3 HB1 HB2 CONECT C3 4 C2 C4 H8 H9 CONECT C4 3 C3 O2 C6 CONECT O 1 C1 CONECT O2 1 C4 CONECT C6 4 C4 N2 H42 H10 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 C2 CONECT HB2 1 C2 CONECT H8 1 C3 CONECT H9 1 C3 CONECT N2 2 C6 N3 CONECT N3 1 N2 CONECT H42 1 C6 CONECT H2 1 N CONECT H10 1 C6 CONECT C1 3 CA O OXT CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 02Y 22 HETNAM 02Y 6-diazonio-5-oxo-L-norleucine FORMUL 02Y C6 H10 N3 O3 1+ RESIDUE 02Z 26 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT N3 3 C14 C15 HN3 CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 02Z 26 HETNAM 02Z 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide FORMUL 02Z C10 H10 N4 O1 S1 RESIDUE 030 25 CONECT C21 3 O22 O23 OXT CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 O41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H31A CONECT O41 2 C29 HO41 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO41 1 O41 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 030 25 HETNAM 030 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura HETNAM 2 030 n-5-yl hydrogen carbonate FORMUL 030 C8 H12 O5 RESIDUE 031 81 CONECT O39 2 C40 C2 CONECT C40 4 O39 H40 H40A H40B CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 N15 H13 CONECT C14 4 C13 C47 H14 H14A CONECT N15 3 C13 C45 HN15 CONECT C45 3 N15 O46 C47 CONECT O46 1 C45 CONECT C47 4 C14 C45 H47 H47A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C25 CONECT C24 4 C25 C31 H24 H24A CONECT C25 4 O23 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 031 81 HETNAM 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S, HETNAM 2 031 2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[ HETNAM 3 031 (2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate FORMUL 031 C30 H39 N3 O8 S1 RESIDUE 032 51 CONECT C10 3 C09 C11 CL13 CONECT C15 3 N14 C16 H15 CONECT C17 3 C16 C18 O19 CONECT C20 3 C21 C18 F26 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C24 3 C18 C23 F25 CONECT C01 3 C02 C04 C07 CONECT C02 3 C01 N03 H02 CONECT N03 2 C02 C06 CONECT C04 3 C01 C05 H04 CONECT N14 3 C15 C06 H18 CONECT C16 3 C15 C17 C05 CONECT C05 3 C04 C16 C06 CONECT C06 3 N03 N14 C05 CONECT C07 3 C01 C08 C12 CONECT C18 3 C17 C20 C24 CONECT C23 3 C22 C24 H23 CONECT F25 1 C24 CONECT F26 1 C20 CONECT N27 3 C21 S28 HN27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT CL13 1 C10 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT O19 1 C17 CONECT H18 1 N14 END HET 032 51 HETSYN 032 PLX4032 HETNAM 032 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl HETNAM 2 032 ]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide FORMUL 032 C23 H18 Cl1 F2 N3 O3 S1 RESIDUE 033 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 C9 C41 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C18 C22 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 S37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT S37 4 C30 N38 O39 O40 CONECT N38 3 S37 C41 H38 CONECT O39 1 S37 CONECT O40 1 S37 CONECT C41 4 C7 N38 C42 H41 CONECT C42 3 C41 O45 O50 CONECT O45 1 C42 CONECT O50 2 C42 H50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 N38 CONECT H41 1 C41 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL HETNAM 2 033 -4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 034 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT CL3 1 C30 CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT CL6 1 C35 CONECT C7 3 N6 C8 C29 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C24 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 C25 CONECT C25 3 C17 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT C29 3 C7 C30 C35 CONECT C30 3 CL3 C29 C32 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 CL6 C29 C34 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN21 1 N21 END HET 034 58 HETNAM 034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 034 l-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid FORMUL 034 C28 H22 Cl2 N2 O4 RESIDUE 035 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 2 C1 HO8 CONECT O9 1 C1 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO14 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 xxCONECT HO14 1 O14 xxCONECT HO15 1 O15 xxCONECT HO17 1 O17 xxCONECT HO18 1 O18 END HET 035 35 HETNAM 035 (2S)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 035 C7 H16 O10 P2 RESIDUE 036 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 1 C1 CONECT O9 2 C1 HO9 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 2 P12 HO13 CONECT O14 1 P12 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO9 1 O9 xxCONECT HO13 1 O13 xxCONECT HO15 1 O15 xxCONECT HO17 1 O17 xxCONECT HO18 1 O18 END HET 036 35 HETNAM 036 (2R)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 036 C7 H16 O10 P2 RESIDUE 037 24 CONECT C 3 O CA OXT CONECT N 3 CA CD H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CBE HB2 CONECT CG 4 CB CD CD2 HG2 CONECT CBE 4 CB CBF HBE HBEA CONECT CBF 4 CBE CD2 HBF HBFA CONECT CD 4 N CG HD2 HD3 CONECT CD2 4 CG CBF H1 HD2A CONECT HA 1 CA CONECT HB2 1 CB CONECT HG2 1 CG CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 CD2 CONECT HD2A 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 037 24 HETNAM 037 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic HETNAM 2 037 acid FORMUL 037 C8 H13 N1 O2 RESIDUE 038 98 CONECT O1 1 C7 CONECT O2 1 C4 CONECT N3 3 C6 C7 HN3 CONECT C4 3 O2 C5 N2 CONECT N7 2 N6 C8 CONECT C5 4 C4 C6 N8 H5 CONECT N6 2 N7 N5 CONECT C6 4 N3 C5 H6 H6A CONECT N5 2 N6 N4 CONECT C7 3 O1 N3 C8 CONECT N4 3 N5 C8 HN4 CONECT C8 3 N7 C7 N4 CONECT N8 3 C5 HN8 HN8A CONECT N2 3 C4 C3 HN2 CONECT C3 4 N2 C2 C9 H3 CONECT C2 3 C3 O3 N1 CONECT O3 1 C2 CONECT C9 4 C3 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT N1 3 C2 C1 HN1 CONECT C1 4 N1 C19 C12 H1 CONECT C19 3 C1 O4 N9 CONECT O4 1 C19 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C18 4 C13 H18 H18A H18B CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C19 C21 HN9 CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 N10 CONECT C52 4 C22 C23 H52 H52A CONECT C36 3 O8 O7 C34 CONECT O8 1 C36 CONECT O7 2 C36 HO7 CONECT C34 3 C36 C33 C35 CONECT C33 3 C34 C30 H33 CONECT C30 3 C33 C31 N10 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C35 H32 CONECT C35 3 C34 C32 H35 CONECT N10 3 C29 C30 HN10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT HN10 1 N10 END HET 038 98 HETNAM 038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2 HETNAM 2 038 ,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-meth HETNAM 3 038 yl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-h HETNAM 4 038 ydroxy-4-phenyl-butanoyl]amino]benzoic acid FORMUL 038 C34 H46 N10 O8 RESIDUE 039 46 CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT OAT 2 CAU CAP CONECT CAP 3 OAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CL CAC CONECT CL 1 CAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO S6 HAS1 HAS2 CONECT S6 2 CAS C6 CONECT C6 3 S6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 END HET 039 46 HETSYN 039 PIK-39 HETNAM 039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN HETNAM 2 039 YL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 Cl1 N6 O2 S1 RESIDUE 03A 29 CONECT NAA 3 CAM CAN HNAA CONECT NAE 3 CAH HNAE H2 CONECT CAH 4 NAE CAI CAJ HAH CONECT CAI 3 CAH CAM OBR CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 3 NAA CAI OBS CONECT CAN 4 NAA CAO CAP HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAN CAO HAP HAPA CONECT OBS 1 CAM CONECT HNAA 1 NAA CONECT HNAE 1 NAE CONECT H2 1 NAE CONECT HAH 1 CAH CONECT OBR 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 03A 29 HETNAM 03A (3S)-3-amino-N-cyclopropyl-2-oxohexanamide FORMUL 03A C9 H16 N2 O2 RESIDUE 03B 113 CONECT N1 3 C2 C3 C26 CONECT N2 3 C27 C28 C39 CONECT N3 3 C29 C30 C40 CONECT N4 3 C4 C36 C46 CONECT N5 3 O2 O6 C43 CONECT S1 4 N7 O3 O4 C42 CONECT N6 3 C41 C47 H46 CONECT N7 3 S1 C34 H62 CONECT S2 2 C31 C35 CONECT C1 4 C36 HAA HAAA HAAB CONECT C2 4 N1 HAB HABA HABB CONECT C3 4 N1 HAC HACA HACB CONECT C4 4 N4 HAD HADA HADB CONECT O1 1 C32 CONECT O2 1 N5 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C32 HOAI CONECT O6 1 N5 CONECT CL1 1 C33 CONECT C5 3 C6 C7 HAL CONECT C6 3 C5 C13 HAM CONECT C7 3 C5 C14 HAN CONECT C8 3 C15 C18 HAO CONECT C9 3 C16 C33 HAP CONECT C10 3 C17 C33 HAQ CONECT C11 3 C19 C34 HAR CONECT C12 3 C20 C34 HAS CONECT C13 3 C6 C35 HAT CONECT C14 3 C7 C35 HAU CONECT C15 3 C8 C38 HAV CONECT C16 3 C9 C37 HAW CONECT C17 3 C10 C37 HAX CONECT C18 3 C8 C40 HAY CONECT C19 3 C11 C39 HAZ CONECT C20 3 C12 C39 HBA CONECT C21 3 C22 C41 HBB CONECT C22 3 C21 C42 HBC CONECT C23 3 C38 C40 HBD CONECT C24 3 C42 C43 HBE CONECT C25 4 C26 C47 HBF HBFA CONECT C26 4 N1 C25 HBG HBGA CONECT C27 4 N2 C29 HBH HBHA CONECT C28 4 N2 C30 HBI HBIA CONECT C29 4 N3 C27 HBJ HBJA CONECT C30 4 N3 C28 HBK HBKA CONECT C31 4 S2 C47 HBL HBLA CONECT C32 3 O1 O5 C44 CONECT C33 3 CL1 C9 C10 CONECT C34 3 N7 C11 C12 CONECT C35 3 S2 C13 C14 CONECT C36 3 N4 C1 C44 CONECT C37 3 C16 C17 C46 CONECT C38 3 C15 C23 C45 CONECT C39 3 N2 C19 C20 CONECT C40 3 N3 C18 C23 CONECT C41 3 N6 C21 C43 CONECT C42 3 S1 C22 C24 CONECT C43 3 N5 C24 C41 CONECT C44 3 C32 C36 C45 CONECT C45 3 C38 C44 C46 CONECT C46 3 N4 C37 C45 CONECT C47 4 N6 C25 C31 HCE CONECT HAA 1 C1 CONECT HAAA 1 C1 CONECT HAAB 1 C1 CONECT HAB 1 C2 CONECT HABA 1 C2 CONECT HABB 1 C2 CONECT HAC 1 C3 CONECT HACA 1 C3 CONECT HACB 1 C3 CONECT HAD 1 C4 CONECT HADA 1 C4 CONECT HADB 1 C4 CONECT HOAI 1 O5 CONECT HAL 1 C5 CONECT HAM 1 C6 CONECT HAN 1 C7 CONECT HAQ 1 C10 CONECT HAR 1 C11 CONECT HAS 1 C12 CONECT HAT 1 C13 CONECT HAU 1 C14 CONECT HAV 1 C15 CONECT HAW 1 C16 CONECT HAY 1 C18 CONECT HAZ 1 C19 CONECT HBA 1 C20 CONECT HBB 1 C21 CONECT HBC 1 C22 CONECT HBE 1 C24 CONECT HBF 1 C25 CONECT HBFA 1 C25 CONECT HBG 1 C26 CONECT HBGA 1 C26 CONECT HBH 1 C27 CONECT HBHA 1 C27 CONECT HBI 1 C28 CONECT HBIA 1 C28 CONECT HBJ 1 C29 CONECT HBJA 1 C29 CONECT HBK 1 C30 CONECT HBKA 1 C30 CONECT HBL 1 C31 CONECT HBLA 1 C31 CONECT HCE 1 C47 CONECT H62 1 N7 CONECT H46 1 N6 CONECT HAO 1 C8 CONECT HAP 1 C9 CONECT HAX 1 C17 CONECT HBD 1 C23 END HET 03B 113 HETNAM 03B 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylam HETNAM 2 03B ino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl) HETNAM 3 03B sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimeth HETNAM 4 03B yl-1H-pyrrole-3-carboxylic acid FORMUL 03B C47 H50 Cl1 N7 O6 S2 RESIDUE 03C 57 CONECT N1 3 C2 C3 N4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 C7 N8 CONECT N4 2 N1 C9 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C9 C13 CONECT N8 3 C3 HN8 HN8A CONECT C9 3 N4 C7 H9 CONECT C10 3 C5 C14 H10 CONECT C11 4 C5 H11 H11A H11B CONECT C12 3 C6 C14 H12 CONECT C13 3 C7 C15 O16 CONECT C14 3 C10 C12 H14 CONECT C15 3 C13 C17 C18 CONECT O16 1 C13 CONECT C17 3 C15 C19 H17 CONECT C18 3 C15 C20 H18 CONECT C19 3 C17 C21 C22 CONECT C20 3 C18 C22 H20 CONECT C21 4 C19 C23 C24 H21 CONECT C22 3 C19 C20 H22 CONECT C23 4 C21 C25 H23 H23A CONECT C24 4 C21 C26 H24 H24A CONECT C25 4 C23 N27 H25 H25A CONECT C26 4 C24 N27 H26 H26A CONECT N27 3 C25 C26 S28 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 H31 H31A H31B CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 03C 57 HETNAM 03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(meth HETNAM 2 03C ylsulfonyl)piperidin-4-yl]phenyl}methanone FORMUL 03C C23 H26 N4 O3 S1 RESIDUE 03D 85 CONECT C1 4 C2 O10 C14 H1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C1 HO10 CONECT O11 2 C2 HO11 CONECT C12 3 C13 O19 N29 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C1 C13 H14 H14A CONECT C15 4 C16 C17 C18 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 C13 C15 H18 H18A CONECT O19 1 C12 CONECT C20 4 C21 O30 C31 H20 CONECT C21 4 C20 C22 N29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT N29 3 C12 C21 HN29 CONECT O30 2 C20 HO30 CONECT C31 4 C20 C32 O36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT O36 2 C31 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET 03D 85 HETNAM 03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-m HETNAM 2 03D ethylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6 HETNAM 3 03D -phenylhexanamide FORMUL 03D C30 H49 N1 O5 RESIDUE 03E 26 CONECT O 1 C CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP H12 CONECT CAQ 4 CAO CAS HAQ HAQA CONECT CAR 4 CAP CAT HAR H13 CONECT CAS 4 CAQ CA HAS HASA CONECT CAT 4 CAR CA HAT HATA CONECT N 3 CA HN H2 CONECT C 3 O CA OXT CONECT CA 4 CAS CAT N C CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HN 1 N CONECT OXT 2 C HXT CONECT H12 1 CAP CONECT H13 1 CAR CONECT H2 1 N CONECT HXT 1 OXT END HET 03E 26 HETNAM 03E 1-aminocycloheptanecarboxylic acid FORMUL 03E C8 H15 N1 O2 RESIDUE 03F 130 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ H1AR HAR HARA CONECT HO4A 1 O4A CONECT H2 1 C2 CONECT HO3A 1 O3A CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H1A 1 C1 CONECT H11A 1 C11 CONECT H1AA 1 C1A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1AR 1 CAR CONECT H2A 1 C2A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H3A 1 C3A CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H4A 1 C4A CONECT H15 1 C15 CONECT H5 1 C5 CONECT H15A 1 C15 CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6 1 C6 CONECT H16 1 C16 CONECT H6A 1 C6 CONECT H16A 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H7A 1 C7 CONECT H17A 1 C17 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H8A 1 C8 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HN2 1 N2 CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HO3 1 O3 CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET 03F 130 HETSYN 03F N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine HETNAM 03F (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydro HETNAM 2 03F xyoctadec-4-en-2-yl]octadec-9-enamide FORMUL 03F C42 H79 N1 O8 RESIDUE 03G 47 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT N1 3 C4 C7 H5 CONECT C7 3 N1 C8 O2 CONECT CL1 1 C1 CONECT C8 3 C7 N2 O1 CONECT N2 3 C8 C9 H6 CONECT C9 4 N2 C10 C13 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 4 C10 N3 C14 C15 CONECT N3 3 C11 C12 H10 CONECT C12 4 N3 C13 C16 C17 CONECT C13 4 C9 C12 H11 H12 CONECT C14 4 C11 H13 H14 H15 CONECT C15 4 C11 H16 H17 H18 CONECT C16 4 C12 H19 H20 H21 CONECT C17 4 C12 H22 H23 H24 CONECT O1 1 C8 CONECT O2 1 C7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N1 CONECT H6 1 N2 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 03G 47 HETNAM 03G N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-y HETNAM 2 03G l)ethanediamide FORMUL 03G C17 H24 Cl1 N3 O2 RESIDUE 03H 20 CONECT CL 1 C2 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 CL C1 C3 H2 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET 03H 20 HETSYN 03H (S)-alpha-chloroisocaproate HETNAM 03H (2S)-2-chloro-4-methylpentanoic acid FORMUL 03H C6 H11 Cl1 O2 RESIDUE 03I 68 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C25 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 S18 C22 CONECT C17 3 C16 N23 O24 CONECT S18 4 C16 C19 O20 O21 CONECT C19 4 S18 H19 H19A H19B CONECT O20 1 S18 CONECT O21 1 S18 CONECT C22 4 C16 H22 H22A H22B CONECT N23 3 C17 O28 HN23 CONECT O24 1 C17 CONECT C25 4 O7 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N29 H27 H27A CONECT O28 2 N23 HO28 CONECT N29 3 C27 C30 C34 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H33 H33A CONECT C34 4 N29 C33 H34 H34A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET 03I 68 HETNAM 03I (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(mo HETNAM 2 03I rpholin-4-yl)propoxy]biphenyl-4-yl}butanamide FORMUL 03I C25 H34 N2 O6 S1 RESIDUE 03J 38 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 03J 38 HETNAM 03J 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid FORMUL 03J C19 H16 O2 S1 RESIDUE 03K 34 CONECT N1L 3 CAO CAR HN1L CONECT N2A 3 CAN HN2A HN2B CONECT N3K 3 N4M CAS HN3K CONECT N4M 2 N3K CAR CONECT OAB 1 CAN CONECT OAC 1 CAO CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAR CAS HAH CONECT CAI 4 CAJ CAT HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAN 3 N2A OAB CAP CONECT CAO 3 N1L OAC CAQ CONECT CAP 3 CAD CAE CAN CONECT CAQ 3 CAF CAG CAO CONECT CAR 3 N1L N4M CAH CONECT CAS 3 N3K CAH CAT CONECT CAT 4 CAI CAJ CAS HAT CONECT HN1L 1 N1L CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HN3K 1 N3K END HET 03K 34 HETNAM 03K N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxam HETNAM 2 03K ide FORMUL 03K C14 H14 N4 O2 RESIDUE 03L 43 CONECT OAA 1 CAT CONECT OAB 1 CAU CONECT OAC 2 CAT HOAC CONECT CLAD 1 CAV CONECT CLAE 1 CAW CONECT CAF 3 CAG CAK HAF CONECT CLAF 1 CAP CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAH CAY HAJ CONECT CAK 3 CAF CAZ HAK CONECT CAL 3 CAG CBA HAL CONECT CAM 3 CAO CAV HAM CONECT CAN 3 CAP CAV HAN CONECT CAO 3 CAM CAX HAO CONECT CAP 3CLAF CAN CAX CONECT CAQ 4 NAR CBB HAQ HAQA CONECT NAR 3 CAQ CAU HNAR CONECT SAS 2 CAX CAY CONECT CAT 3 OAA OAC CAZ CONECT CAU 3 OAB NAR CBA CONECT CAV 3CLAD CAM CAN CONECT CAW 3CLAE CAI CBB CONECT CAX 3 CAO CAP SAS CONECT CAY 3 CAJ SAS CBB CONECT CAZ 3 CAK CAT CBA CONECT CBA 3 CAL CAU CAZ CONECT CBB 3 CAQ CAW CAY CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR END HET 03L 43 HETNAM 03L 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}car HETNAM 2 03L bamoyl)benzoic acid FORMUL 03L C21 H14 Cl3 N1 O3 S1 RESIDUE 03M 42 CONECT C4 3 C8 C1 H4 CONECT C6 3 C7 N5 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C10 3 C7 C11 H10 CONECT N12 3 C13 C11 H14 CONECT C13 3 N12 N14 O16 CONECT C15 3 C11 N14 O17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F26 CONECT C24 3 C19 C23 H24 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 CL CONECT C3 3 C2 C9 C27 CONECT N5 3 C6 C9 HN5 CONECT C9 3 C8 C3 N5 CONECT C11 3 C10 N12 C15 CONECT N14 3 C13 C15 C18 CONECT O16 1 C13 CONECT O17 1 C15 CONECT C18 4 N14 C19 H18 H18A CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 F25 CONECT F25 1 C23 CONECT F26 1 C22 CONECT C27 4 C3 H27 H27A H27B CONECT CL 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN5 1 N5 CONECT H14 1 N12 END HET 03M 42 HETNAM 03M (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3 HETNAM 2 03M -(3,4-difluorobenzyl)imidazolidine-2,4-dione FORMUL 03M C20 H14 Cl1 F2 N3 O2 RESIDUE 03N 27 CONECT N24 3 C25 HN24 H2 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 CONECT H2 1 N24 END HET 03N 27 HETNAM 03N 4-(aminomethyl)piperidine-1-carboximidamide FORMUL 03N C7 H16 N4 RESIDUE 03O 42 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O OXT CONECT O 1 C CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03O 42 HETSYN 03O 5-methyl tetrahydropteroic acid HETNAM 03O 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydrop HETNAM 2 03O teridin-6-yl]methyl}amino)benzoic acid FORMUL 03O C15 H18 N6 O3 RESIDUE 03P 63 CONECT N1 2 C1 C CONECT N3 3 C7 C8 HN3 CONECT C4 3 C5 N2 H4 CONECT C5 3 C4 C2 H5 CONECT C6 4 C7 N2 H6 H6A CONECT C7 4 N3 C6 H7 H7A CONECT C8 3 N3 O C9 CONECT C10 3 C15 C11 N4 CONECT C13 3 O1 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C18 C16 H17 CONECT C20 3 C21 C22 C19 CONECT C21 3 C20 C16 H21 CONECT C22 4 C20 F2 F F1 CONECT C24 4 C23 H24 H24A H24B CONECT F2 1 C22 CONECT F 1 C22 CONECT F1 1 C22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 C21 O1 CONECT O1 2 C13 C16 CONECT C12 3 C13 CL C11 CONECT CL 1 C12 CONECT C11 3 C10 C12 H11 CONECT C14 3 C13 C15 H14 CONECT N4 3 C10 C1 HN4 CONECT C1 3 N1 N4 C3 CONECT C 3 N1 N H CONECT C3 3 C1 C2 N2 CONECT C2 3 C5 C3 N CONECT N 2 C C2 CONECT N2 3 C4 C6 C3 CONECT O 1 C8 CONECT C9 4 C8 C23 H9 H9A CONECT C23 4 C24 C9 O2 C25 CONECT O2 2 C23 HO2 CONECT C25 4 C23 H25 H25A H25B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H 1 C CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO2 1 O2 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 03P 63 HETSYN 03P TAK-285 HETNAM 03P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl HETNAM 2 03P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydrox HETNAM 3 03P y-3-methylbutanamide FORMUL 03P C26 H25 Cl1 F3 N5 O3 RESIDUE 03Q 53 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C34 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C34 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C34 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C33 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 O20 C31 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT C31 3 C19 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C16 C31 H33 CONECT C34 3 N7 C10 C14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H33 1 C33 END HET 03Q 53 HETNAM 03Q 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridi HETNAM 2 03Q n-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}et HETNAM 3 03Q hanol FORMUL 03Q C22 H19 Cl1 F3 N5 O3 RESIDUE 03R 65 CONECT C1 3 N2 C3 O4 CONECT N2 2 C1 C5 CONECT C3 3 C1 C6 F7 CONECT O4 2 C1 C8 CONECT C5 3 N2 C9 O10 CONECT C6 3 C3 C9 N11 CONECT F7 1 C3 CONECT C8 3 O4 C12 C13 CONECT C9 3 C5 C6 F14 CONECT O10 2 C5 C15 CONECT N11 3 C6 C16 H11 CONECT C12 3 C8 C17 C18 CONECT C13 3 C8 C19 H13 CONECT F14 1 C9 CONECT C15 3 O10 C20 C21 CONECT C16 4 N11 C22 C23 H16 CONECT C17 3 C12 C24 H17 CONECT C18 3 C12 O25 O26 CONECT C19 3 C13 C24 H19 CONECT C20 3 C15 C27 H20 CONECT C21 3 C15 C28 H21 CONECT C22 4 C16 C29 H221 H222 CONECT C23 4 C16 H231 H232 H233 CONECT C24 3 C17 C19 H24 CONECT O25 1 C18 CONECT O26 2 C18 H26 CONECT C27 3 C20 C30 C31 CONECT C28 3 C21 C30 H28 CONECT C29 4 C22 C32 H291 H292 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C35 C36 CONECT N33 2 C31 H33 CONECT N34 3 C31 H341 H342 CONECT C35 3 C32 C37 H35 CONECT C36 3 C32 C38 H36 CONECT C37 3 C35 C39 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C37 C38 H39 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 03R 65 HETNAM 03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[( HETNAM 2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC HETNAM 3 03R ACID FORMUL 03R C29 H26 F2 N4 O4 RESIDUE 03S 9 CONECT S10 4 O11 O12 C13 OXT CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT OXT 2 S10 HXT CONECT HXT 1 OXT END HET 03S 9 HETNAM 03S methanesulfonic acid FORMUL 03S C1 H4 O3 S1 RESIDUE 03T 20 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT S1 2 C2 C8 CONECT C2 3 S S1 C3 CONECT O2 1 S CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 03T 20 HETNAM 03T 1-benzothiophene-2-sulfonamide FORMUL 03T C8 H7 N1 O2 S2 RESIDUE 03U 44 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 C7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 F13 CONECT C6 3 C4 C5 H6 CONECT C7 3 C2 C8 C9 CONECT C8 3 C7 C10 C14 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 N18 CONECT F13 1 C5 CONECT C14 3 C8 O15 O16 CONECT O15 2 C14 C17 CONECT O16 1 C14 CONECT C17 4 O15 H17 H17A H17B CONECT N18 3 C12 C19 HN18 CONECT C19 3 N18 C20 O21 CONECT C20 3 C19 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 O25 C26 CONECT C23 2 C20 N24 CONECT N24 1 C23 CONECT O25 2 C22 H171 CONECT C26 4 C22 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H171 1 O25 END HET 03U 44 HETNAM 03U methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4' HETNAM 2 03U -fluorobiphenyl-2-carboxylate FORMUL 03U C20 H17 F1 N2 O4 RESIDUE 03V 19 CONECT C1 3 C2 C7 H1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C7 C8 CONECT C7 3 C1 C5 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C4 C10 H11 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 03V 19 HETSYN 03V 2-Naphtol HETNAM 03V naphthalen-2-ol FORMUL 03V C10 H8 O1 RESIDUE 03W 15 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 HO3 CONECT O5 2 C1 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H1 1 C1 END HET 03W 15 HETNAM 03W (2R)-propane-1,1,2,3-tetrol FORMUL 03W C3 H8 O4 RESIDUE 03X 64 CONECT N1 2 C6 C7 CONECT N3 3 C20 C23 N4 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 C3 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C13 C17 O1 CONECT C13 3 C10 C14 F1 CONECT C15 3 C14 C16 N2 CONECT C17 3 C10 C16 H17 CONECT C20 3 N3 C22 C19 CONECT C21 3 C19 O5 N4 CONECT C22 4 C20 H22 H22A H22B CONECT C24 3 N4 C25 C29 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C11 4 O3 H11 H11A H11B CONECT O3 2 C11 C2 CONECT C2 3 O3 C3 C1 CONECT C3 3 C6 C2 H3 CONECT C1 3 C4 C2 O2 CONECT O2 2 C1 C12 CONECT C12 4 O2 H12 H12A H12B CONECT C9 3 C5 C8 O1 CONECT O1 2 C10 C9 CONECT C14 3 C13 C15 H14 CONECT F1 1 C13 CONECT C16 3 C15 C17 H16 CONECT N2 3 C15 C18 HN2 CONECT C18 3 N2 O4 C19 CONECT O4 1 C18 CONECT C19 3 C20 C21 C18 CONECT O5 1 C21 CONECT C23 4 N3 H23 H23A H23B CONECT N4 3 N3 C21 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 H27 CONECT C29 3 C24 C28 H29 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 END HET 03X 64 HETNAM 03X N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}- HETNAM 2 03X 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-c HETNAM 3 03X arboxamide FORMUL 03X C29 H25 F1 N4 O5 RESIDUE 03Y 17 CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT CA 4 CB C CM N CONECT CM 4 CA H21 H21A H21B CONECT N 3 CA H H2 CONECT O 1 C CONECT SG 2 CB HG CONECT HB2 1 CB CONECT HB3 1 CB CONECT H21 1 CM CONECT H21A 1 CM CONECT H21B 1 CM CONECT H 1 N CONECT H2 1 N CONECT HG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03Y 17 HETNAM 03Y 2-methyl-L-cysteine FORMUL 03Y C4 H9 N1 O2 S1 RESIDUE 03Z 39 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 03Z 39 HETNAM 03Z 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 03Z fonamide FORMUL 03Z C16 H14 N4 O3 S2 RESIDUE 040 25 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 C08 O11 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 HO10 CONECT O11 1 C07 CONECT C12 3 C03 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 H15 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 040 25 HETNAM 040 4-(2-methylphenyl)-2,4-dioxobutanoic acid FORMUL 040 C11 H10 O4 RESIDUE 041 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O21 CONECT O9 2 C3 C10 CONECT C10 3 O9 N11 C12 CONECT N11 2 C4 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O21 2 C6 H21 CONECT F22 1 C16 CONECT O23 2 C15 H23 CONECT C24 3 C2 C25 H24 CONECT C25 3 C24 H251 H252 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O HETNAM 2 041 L FORMUL 041 C15 H10 F1 N1 O3 RESIDUE 042 52 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C3 O1 C9 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 O8 C13 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 H131 H132 H133 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C14 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C14 4 C7 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT O6 1 C8 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 042 52 HETSYN 042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 042 -THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T HETNAM 2 042 HREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 RESIDUE 043 22 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 HO03 CONECT C04 3 C02 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C15 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR14 C15 CONECT BR14 1 C13 CONECT C15 3 C09 C13 H15 CONECT HO03 1 O03 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET 043 22 HETNAM 043 4-(3-bromophenyl)-2,4-dioxobutanoic acid FORMUL 043 C10 H7 Br1 O4 RESIDUE 044 67 CONECT CAA 3 CAH CAI OBM CONECT CAB 3 CAC CAG HAB CONECT CAC 3 CAB NAD HAC CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAH CONECT CAF 3 CAE CAG CAJ CONECT CAG 3 CAB CAF OAK CONECT CAH 3 CAA CAE HAH CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT OAK 2 CAG CAL CONECT CAL 3 OAK CAM CAN CONECT CAM 3 CAL CAQ HAM CONECT CAN 3 CAL CAO FBG CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAR CONECT CAQ 3 CAM CAP HAQ CONECT NAR 3 CAP CAU HNAR CONECT CAS 3 CAT NAY OAZ CONECT CAT 3 CAS CAU CAX CONECT CAU 3 NAR CAT OAV CONECT OAV 1 CAU CONECT NAW 3 CAX NAY CBI CONECT CAX 3 CAT NAW CBH CONECT NAY 3 CAS NAW CBA CONECT OAZ 1 CAS CONECT CBA 3 NAY CBB CBC CONECT CBB 3 CBA CBE HBB CONECT CBC 3 CBA CBD HBC CONECT CBD 3 CBC CBF HBD CONECT CBE 3 CBB CBF HBE CONECT CBF 3 CBD CBE HBF CONECT FBG 1 CAN CONECT CBH 4 CAX HBH HBHA HBHB CONECT CBI 4 NAW CBJ HBI HBIA CONECT CBJ 4 CBI CBK OBL HBJ CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OBL 2 CBJ HOBL CONECT OBM 2 CAA CBN CONECT CBN 4 OBM HBN HBNA HBNB CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HNAR 1 NAR CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HOBL 1 OBL CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBNB 1 CBN END HET 044 67 HETNAM 044 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[( HETNAM 2 044 2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydr HETNAM 3 044 o-1H-pyrazole-4-carboxamide FORMUL 044 C30 H27 F1 N4 O5 RESIDUE 045 66 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAQ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAQ CAR CONECT OAC 2 CAU CAW CONECT OAD 2 CAU CAZ CONECT OAF 2 CAS HOAF CONECT OAG 2 CAT HOAG CONECT OAH 2 CAV HOAH CONECT OAI 2 CAX HOAI CONECT OAJ 2 CBA HOAJ CONECT OAN 2 CBF HOAN CONECT OAO 2 CBG HOAO CONECT CAQ 4 O1 OAA CAS CBA CONECT CAR 4 OAA CAT CAW HAR CONECT CAS 4 OAF CAQ CAT HAS CONECT CAT 4 OAG CAR CAS HAT CONECT CAU 4 OAC OAD CAV CBF CONECT CAV 4 OAH CAU CAX HAV CONECT CAW 4 OAC CAR HAW HAWA CONECT CAX 4 OAI CAV CAZ HAX CONECT CAZ 4 OAD CAX CBG HAZ CONECT CBA 4 OAJ CAQ HBA HBAA CONECT CBF 4 OAN CAU HBF HBFA CONECT CBG 4 OAO CAZ HBG HBGA CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG END HET 045 66 HETSYN 045 6-KESTOSE HETNAM 045 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl al HETNAM 2 045 pha-D-glucopyranoside FORMUL 045 C18 H32 O16 RESIDUE 046 71 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C12 CONECT C6 3 C5 C7 C51 CONECT C7 3 C6 C9 H1 CONECT C9 3 C7 C11 H2 CONECT C11 3 C9 C12 N14 CONECT C12 3 C5 C11 H3 CONECT N14 3 C11 C16 H4 CONECT C16 3 N14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C26 CONECT C19 4 N18 C22 H5 H31 CONECT C22 4 C19 C25 H6 H32 CONECT C25 3 C22 C26 C32 CONECT C26 3 N18 C25 C27 CONECT C27 3 C26 C29 H7 CONECT C29 3 C27 C31 H8 CONECT C31 3 C29 C32 O34 CONECT C32 3 C25 C31 H9 CONECT O34 2 C31 C35 CONECT C35 3 O34 N36 C41 CONECT N36 2 C35 C37 CONECT C37 3 N36 N39 H10 CONECT N39 2 C37 C40 CONECT C40 3 N39 C41 N43 CONECT C41 3 C35 C40 H11 CONECT N43 3 C40 C45 H12 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 H13 H14 H15 CONECT C51 4 C6 N54 H16 H17 CONECT N54 3 C51 C55 C65 CONECT C55 4 N54 C58 H19 H20 CONECT C58 4 C55 N61 H21 H22 CONECT N61 3 C58 C62 C68 CONECT C62 4 N61 C65 H24 H25 CONECT C65 4 N54 C62 H26 H27 CONECT C68 4 N61 H28 H29 H30 CONECT H1 1 C7 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 N14 CONECT H5 1 C19 CONECT H6 1 C22 CONECT H7 1 C27 CONECT H8 1 C29 CONECT H9 1 C32 CONECT H10 1 C37 CONECT H11 1 C41 CONECT H12 1 N43 CONECT H13 1 C47 CONECT H14 1 C47 CONECT H15 1 C47 CONECT H16 1 C51 CONECT H17 1 C51 CONECT H19 1 C55 CONECT H20 1 C55 CONECT H21 1 C58 CONECT H22 1 C58 CONECT H24 1 C62 CONECT H25 1 C62 CONECT H26 1 C65 CONECT H27 1 C65 CONECT H28 1 C68 CONECT H29 1 C68 CONECT H30 1 C68 CONECT H31 1 C19 CONECT H32 1 C22 END HET 046 71 HETNAM 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylp HETNAM 2 046 iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-di HETNAM 3 046 hydro-1H-indole-1-carboxamide FORMUL 046 C28 H30 F3 N7 O3 RESIDUE 047 53 CONECT N1 3 C2 C5 C40 CONECT C2 3 N1 C3 C38 CONECT C3 3 C2 C4 C32 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 H71 H72 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 H121 H122 CONECT C15 4 C12 C17 C29 H15 CONECT C17 4 C15 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C15 C26 H291 H292 CONECT C32 3 C3 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 3 C2 C36 H38 CONECT C40 3 N1 C41 C48 CONECT C41 3 C40 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C46 C50 CONECT C46 3 C45 C48 H46 CONECT C48 3 C40 C46 H48 CONECT C50 4 C45 H501 H502 H503 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY HETNAM 2 047 L}METHANAMINE FORMUL 047 C23 H28 N2 RESIDUE 048 50 CONECT OAA 1 CAU CONECT OAB 1 CAV CONECT FAC 1 CAW CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAZ HAG CONECT CAH 3 CAF CAZ HAH CONECT CAI 3 CAJ CAW HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAK 3 CAL CAX HAK CONECT CAL 3 CAK CBC HAL CONECT CAM 3 CAX CBA HAM CONECT CAN 3 CAY CBB HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP HAPA CONECT CAQ 4 CAO CAU HAQ HAQA CONECT CAR 4 CAP CBA HAR HARA CONECT NAS 3 CAV CBB HNAS CONECT NAT 3 CAX CAY HNAT CONECT CAU 3 OAA CAQ CBC CONECT CAV 3 OAB NAS CAZ CONECT CAW 3 FAC CAI CBB CONECT CAX 3 CAK CAM NAT CONECT CAY 3 CAJ CAN NAT CONECT CAZ 3 CAG CAH CAV CONECT CBA 3 CAM CAR CBC CONECT CBB 3 CAN NAS CAW CONECT CBC 3 CAL CAU CBA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET 048 50 HETNAM 048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]ann HETNAM 2 048 ulen-2-yl)amino]phenyl}benzamide FORMUL 048 C24 H21 F1 N2 O2 RESIDUE 049 37 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 C1 CONECT C7 4 C8 C9 N22 H7 CONECT C8 4 C6 C7 H8 H8A CONECT C10 4 C9 C12 O13 C11 CONECT O21 2 C9 HO21 CONECT C9 4 C7 C10 O21 H9 CONECT C12 4 C10 O13 H12 H12A CONECT O13 2 C10 C12 CONECT C11 4 C10 H11 H11A H11B CONECT N22 3 C7 C23 HN22 CONECT C23 3 N22 C18 O49 CONECT C18 4 C23 H18 H18A H18B CONECT O49 1 C23 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO21 1 O21 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 049 37 HETNAM 049 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phen HETNAM 2 049 yl-D-xylitol FORMUL 049 C14 H19 N1 O3 RESIDUE 04A 59 CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT CAC 3 CAE CAF HAC CONECT CAD 3 CAG CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAD CAL HAH CONECT CAI 3 CAE CBD HAI CONECT CAJ 3 CAF CBD HAJ CONECT CAK 3 CAG CBE HAK CONECT CAL 3 CAH CBE HAL CONECT CAM 4 CAO SAY HAM HAMA CONECT CAN 4 CAP SAY HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAP 4 CAN CBG HAP HAPA CONECT CAQ 4 CBB CBD HAQ HAQA CONECT CAR 4 CBC CBE HAR HARA CONECT NAS 2 NAU CBF CONECT NAT 2 NAV CBG CONECT NAU 2 NAS CBH CONECT NAV 2 NAT CBI CONECT NAW 3 CBB CBH HNAW CONECT NAX 3 CBC CBI HNAX CONECT SAY 2 CAM CAN CONECT SAZ 2 CBF CBH CONECT SBA 2 CBG CBI CONECT CBB 3 OAA CAQ NAW CONECT CBC 3 OAB CAR NAX CONECT CBD 3 CAI CAJ CAQ CONECT CBE 3 CAK CAL CAR CONECT CBF 3 CAO NAS SAZ CONECT CBG 3 CAP NAT SBA CONECT CBH 3 NAU NAW SAZ CONECT CBI 3 NAV NAX SBA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET 04A 59 HETSYN 04A BPTES HETNAM 04A N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole- HETNAM 2 04A 5,2-diyl)]bis(2-phenylacetamide) FORMUL 04A C24 H24 N6 O2 S3 RESIDUE 04B 34 CONECT N22 3 C8 H28 H2 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 H3 O20 C10 CONECT H3 1 C9 CONECT O20 2 C9 H1 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H35 H36 H37 CONECT C12 4 C10 O13 H38 H39 CONECT O13 2 C12 H40 CONECT C7 4 C8 C6 H45 H46 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C3 C1 H50 CONECT C1 3 C6 C2 H51 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H39 1 C12 CONECT H40 1 O13 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C1 CONECT H2 1 N22 CONECT H1 1 O20 CONECT H32 1 C10 END HET 04B 34 HETNAM 04B 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol FORMUL 04B C12 H19 N1 O2 RESIDUE 04C 86 CONECT C29 3 O37 C30 N28 CONECT O37 1 C29 CONECT C30 4 C29 N31 H1 H2 CONECT N31 3 C30 C36 C32 CONECT O34 2 C35 C33 CONECT C36 4 N31 C35 H4 H5 CONECT C32 4 N31 C33 H10 H11 CONECT C35 4 O34 C36 H6 H7 CONECT C33 4 O34 C32 H8 H9 CONECT N28 3 C29 C27 H12 CONECT C27 4 N28 C26 C38 H13 CONECT C26 3 C27 O39 N25 CONECT O39 1 C26 CONECT C38 4 C27 H14 H15 H16 CONECT N25 3 C26 C24 H17 CONECT C24 4 N25 C40 C23 H18 CONECT C40 4 C24 C41 H19 H20 CONECT C41 3 C40 C48 C42 CONECT C48 3 C41 C47 H21 CONECT C47 3 C48 C44 H22 CONECT C44 3 C47 O45 C43 CONECT O45 2 C44 C46 CONECT C46 4 O45 H23 H24 H25 CONECT C43 3 C44 C42 H26 CONECT C42 3 C41 C43 H27 CONECT C23 3 C24 O49 N22 CONECT O49 1 C23 CONECT N22 3 C23 C8 H28 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 O21 C10 H30 CONECT O21 2 C9 H31 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H33 H34 H35 CONECT C12 4 C10 O13 H36 H37 CONECT O13 2 C12 H38 CONECT C7 4 C8 C6 H39 H40 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H41 CONECT C4 3 C5 C3 H42 CONECT C3 3 C4 C2 H43 CONECT C2 3 C3 C1 H44 CONECT C1 3 C6 C2 H45 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H4 1 C36 CONECT H5 1 C36 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H12 1 N28 CONECT H13 1 C27 CONECT H14 1 C38 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 N25 CONECT H18 1 C24 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C48 CONECT H27 1 C42 CONECT H22 1 C47 CONECT H26 1 C43 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H30 1 C9 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H38 1 O13 CONECT H39 1 C7 CONECT H40 1 C7 CONECT H41 1 C5 CONECT H42 1 C4 CONECT H43 1 C3 CONECT H44 1 C2 CONECT H45 1 C1 CONECT H31 1 O21 CONECT H32 1 C10 END HET 04C 86 HETNAM 04C 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L- HETNAM 2 04C alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol FORMUL 04C C31 H44 N4 O7 RESIDUE 04D 33 CONECT N5 3 C20 HN5 H2 CONECT O6 2 C21 HO6 CONECT O7 2 C27 HO7 CONECT C20 4 N5 C21 C26 H20 CONECT C21 4 O6 C20 C29 H21 CONECT C23 4 C24 C25 C26 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT C26 4 C20 C23 H26 H26A CONECT C27 4 O7 C29 H27 H27A CONECT C28 4 C29 H28 H28A H28B CONECT C29 4 C21 C27 C28 H29 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H2 1 N5 END HET 04D 33 HETNAM 04D (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol FORMUL 04D C9 H21 N1 O2 RESIDUE 04E 8 CONECT C1 3 O1 CH3 OXT CONECT O1 1 C1 CONECT CH3 4 C1 H1 H2 I1 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT I1 1 CH3 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 04E 8 HETNAM 04E iodoacetic acid FORMUL 04E C2 H3 I1 O2 RESIDUE 04F 29 CONECT N19 3 C20 H15 H2 CONECT C20 4 N19 C21 C24 H16 CONECT C21 4 C20 O22 H17 S1 CONECT O22 2 C21 H19 CONECT C24 4 C20 C25 H20 H21 CONECT C25 4 C24 C26 C29 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 N28 H25 H26 CONECT N28 3 C27 C29 H27 CONECT C29 3 C25 N28 O30 CONECT O30 1 C29 CONECT H15 1 N19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 N28 CONECT S1 4 C21 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 H31 CONECT H31 1 O3 CONECT H2 1 N19 END HET 04F 29 HETNAM 04F (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl] HETNAM 2 04F propane-1-sulfonic acid FORMUL 04F C7 H14 N2 O5 S1 RESIDUE 04G 23 CONECT O4 2 C23 HO4 CONECT O5 2 C25 C28 CONECT N6 2 C26 C27 CONECT O6 1 C30 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 O4 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 O5 C24 C26 CONECT C26 3 N6 C21 C25 CONECT C27 3 N6 C28 C32 CONECT C28 3 O5 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 O6 C29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET 04G 23 HETSYN 04G RESORUFIN HETNAM 04G 7-hydroxy-3H-phenoxazin-3-one FORMUL 04G C12 H7 N1 O3 RESIDUE 04H 27 CONECT N19 3 C23 H19 H2 CONECT C23 4 N19 C26 H231 H232 CONECT C26 4 C23 C28 C29 H26 CONECT C28 4 C26 N30 H281 H282 CONECT C29 4 C26 C31 H291 H292 CONECT N30 3 C28 C32 C33 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 N30 C31 H321 H322 CONECT C33 3 N30 N34 N35 CONECT N34 3 C33 H341 H342 CONECT N35 2 C33 H35 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 N35 CONECT H2 1 N19 END HET 04H 27 HETNAM 04H (3S)-3-(aminomethyl)piperidine-1-carboximidamide FORMUL 04H C7 H16 N4 RESIDUE 04J 52 CONECT C 3 N O C11 CONECT N 3 C CA HN CONECT O 1 C CONECT N1 2 C2 C8A CONECT O1 1 CT CONECT C2 3 N1 N3 NA2 CONECT O2 2 CT HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT CT 3 O1 O2 CA CONECT N10 3 C9 C14 HN10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN 1 N CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 CONECT HOE2 1 OE2 END HET 04J 52 HETSYN 04J N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)- HETSYN 2 04J L-glutamic acid HETNAM 04J Aminopterin FORMUL 04J C19 H20 N8 O5 RESIDUE 04K 63 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N13 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 C8 C29 CONECT C8 3 N7 C9 O28 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C30 C34 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O20 2 C17 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 N23 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 C8 CONECT C29 4 N7 H29 H29A H29B CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 F35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C12 C33 H34 CONECT F35 1 C32 CONECT H4 1 C4 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 END HET 04K 63 HETNAM 04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluoro HETNAM 2 04K phenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 04K C26 H28 F1 N5 O3 RESIDUE 04L 59 CONECT C1 3 N2 N3 C17 CONECT N2 3 C1 C4 HN2 CONECT N3 2 C1 C6 CONECT C4 3 N2 C6 N8 CONECT C5 3 C7 N9 O18 CONECT C6 3 N3 C4 C10 CONECT C7 3 C5 C16 C19 CONECT N8 2 C4 C22 CONECT N9 3 C5 C14 HN9 CONECT C10 3 C6 C14 H10 CONECT C11 3 C12 N13 O21 CONECT C12 3 C11 C15 H12 CONECT N13 3 C11 C20 HN13 CONECT C14 3 N9 C10 C22 CONECT C15 3 C12 C25 H15 CONECT C16 3 C7 C20 H16 CONECT C17 3 C1 C27 C28 CONECT O18 1 C5 CONECT C19 3 C7 C23 C26 CONECT C20 3 N13 C16 C24 CONECT O21 1 C11 CONECT C22 3 N8 C14 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C20 C23 H24 CONECT C25 3 C15 C29 C30 CONECT C26 4 C19 H26 H26A H26B CONECT C27 3 C17 C31 H27 CONECT C28 3 C17 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C25 C34 H30 CONECT C31 3 C27 C35 H31 CONECT C32 3 C28 C35 H32 CONECT C33 3 C29 C36 H33 CONECT C34 3 C30 C36 H34 CONECT C35 3 C31 C32 H35 CONECT C36 3 C33 C34 H36 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN2 1 N2 END HET 04L 59 HETNAM 04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{ HETNAM 2 04L [(2E)-3-phenylprop-2-enoyl]amino}benzamide FORMUL 04L C29 H23 N5 O2 RESIDUE 04N 36 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBP CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBP CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 CAN CBC HAP CONECT CBC 3 CAO CAP CBP CONECT CBP 4 O4 O6 CBC HBP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HBP 1 CBP CONECT H7 1 O1 END HET 04N 36 HETNAM 04N 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-gluco HETNAM 2 04N pyranose FORMUL 04N C13 H17 N1 O5 RESIDUE 04O 42 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 H2 CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C35 4 C45 CBJ H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 CBJ CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 CBJ CONECT C66 3 C16 C56 H66 CONECT CBJ 4 C35 O41 O61 HBJ CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H66 1 C66 CONECT HBJ 1 CBJ CONECT H2 1 O11 END HET 04O 42 HETNAM 04O 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha- HETNAM 2 04O D-glucopyranose FORMUL 04O C15 H21 N1 O5 RESIDUE 04P 26 CONECT C20 4 C27 H201 H202 OXT CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H321 H322 CONECT C33 4 C27 C38 H331 H332 CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H381 H382 CONECT C40 4 N37 C38 H401 H402 CONECT C41 3 N37 N42 N43 CONECT N42 2 C41 H42 CONECT N43 3 C41 H431 H432 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT END HET 04P 26 HETNAM 04P (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide FORMUL 04P C7 H15 N3 O1 RESIDUE 04Q 23 CONECT N5 3 C9 C10 H2 CONECT C9 4 N5 C16 H91C H92C CONECT C10 4 N5 C17 H101 H102 CONECT C16 3 C9 C21 C22 CONECT C17 3 C10 O23 O24 CONECT C21 3 C16 C28 H21 CONECT C22 3 C16 C29 H22 CONECT O23 2 C17 H23 CONECT O24 1 C17 CONECT C28 3 C21 C34 H28 CONECT C29 3 C22 C34 H29 CONECT C34 3 C28 C29 H34 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H2 1 N5 END HET 04Q 23 HETNAM 04Q N-benzylglycine FORMUL 04Q C9 H11 N1 O2 RESIDUE 04R 28 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N CONECT N 3 N6 C8 CA CONECT C8 3 N C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT CA 4 N C H14 H14A CONECT C 3 CA O OXT CONECT O 1 C CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 CA CONECT H14A 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 04R 28 HETNAM 04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl HETNAM 2 04R ]acetic acid FORMUL 04R C10 H11 F3 N2 O2 RESIDUE 04S 16 CONECT N29 3 C30 HN29 H2 CONECT C30 4 N29 C31 C34 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C30 C33 H34 H34A CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H2 1 N29 END HET 04S 16 HETNAM 04S (3R)-pyrrolidin-3-amine FORMUL 04S C4 H10 N2 RESIDUE 04U 20 CONECT O9 1 C8 CONECT C8 3 O9 C10 OXT CONECT C10 4 C8 C25 N11 H10 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C25 N26 C23 H24 CONECT N26 2 C24 N27 CONECT N27 2 N26 N28 CONECT N28 2 N27 H28 CONECT C23 4 C24 N11 H231 H232 CONECT N11 3 C10 C23 H2 CONECT H10 1 C10 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 N28 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT CONECT H2 1 N11 END HET 04U 20 HETNAM 04U azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-aza HETNAM 2 04U nium FORMUL 04U C5 H9 N4 O2 1+ RESIDUE 04V 18 CONECT N7 3 C6 C3 H2 CONECT C6 4 N7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 N7 C4 C1 H3 CONECT C1 3 C3 N2 OXT CONECT N2 2 C1 H21N CONECT OXT 2 C1 HXT CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT HXT 1 OXT CONECT H2 1 N7 END HET 04V 18 HETNAM 04V (2S)-pyrrolidine-2-carboximidic acid FORMUL 04V C5 H10 N2 O1 RESIDUE 04Z 43 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 O6 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT O6 2 C2 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 04Z 43 HETNAM 04Z 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino HETNAM 2 04Z }benzenesulfonamide FORMUL 04Z C17 H16 N4 O4 S2 RESIDUE 051 60 CONECT N30 1 C30 CONECT C30 2 N30 C27 CONECT C27 3 C30 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 F25 C24 CONECT F25 1 C25 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C24 3 C25 C29 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C21 C19 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C16 3 C15 C18 C17 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 S11 CONECT S11 4 C12 O32 O33 N CONECT O32 1 S11 CONECT O33 1 S11 CONECT N 3 S11 C1 H CONECT C1 4 N C3 C2 H1 CONECT C3 4 C1 C6 H31C H32C CONECT C6 4 C3 C4 H61C H62C CONECT C4 4 C6 C8 C5 H4 CONECT C8 3 C4 O4 O3 CONECT O4 2 C8 HA CONECT O3 1 C8 CONECT C5 4 C4 C2 H51C H52C CONECT C2 4 C1 C5 C7 H2 CONECT C7 3 C2 O1 O2 CONECT O1 2 C7 HB CONECT O2 1 C7 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H 1 N CONECT H1 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HA 1 O4 CONECT HB 1 O1 END HET 051 60 HETNAM 051 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHAL HETNAM 2 051 EN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACI HETNAM 3 051 D FORMUL 051 C26 H23 F1 N2 O7 S1 RESIDUE 053 46 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O30 CONECT C7 3 C8 C12 C24 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 N31 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C16 C25 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C18 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C15 C17 N19 CONECT N19 3 C18 C20 C24 CONECT C20 3 N19 C21 C22 CONECT C21 3 C1 C17 C20 CONECT C22 3 C20 O23 O26 CONECT O23 1 C22 CONECT C24 4 C7 N19 H24 H24A CONECT C25 4 C13 F27 F28 F29 CONECT O26 2 C22 HO26 CONECT F27 1 C25 CONECT F28 1 C25 CONECT F29 1 C25 CONECT O30 1 C6 CONECT N31 3 C9 HN31 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO26 1 O26 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET 053 46 HETNAM 053 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyr HETNAM 2 053 idin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic a HETNAM 3 053 cid FORMUL 053 C21 H15 F3 N4 O3 RESIDUE 054 49 CONECT C1 3 C2 C4 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 C13 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 N21 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 4 N7 C14 H13 H13A CONECT C14 3 C13 C16 C20 CONECT C15 4 C1 F32 F33 F34 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N35 CONECT C20 3 C14 C19 H20 CONECT N21 3 C9 C22 C24 CONECT C22 3 N21 N23 O26 CONECT N23 3 C22 C29 HN23 CONECT C24 3 N21 O25 C28 CONECT O25 1 C24 CONECT O26 1 C22 CONECT C27 3 C28 S31 H27 CONECT C28 3 C24 C27 C29 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 S31 H30 CONECT S31 2 C27 C30 CONECT F32 1 C15 CONECT F33 1 C15 CONECT F34 1 C15 CONECT N35 3 C19 HN35 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H30 1 C30 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET 054 49 HETNAM 054 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydr HETNAM 2 054 othieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1 HETNAM 3 054 H-indole-2-carboxylic acid FORMUL 054 C22 H14 F3 N5 O4 S1 RESIDUE 055 57 CONECT CL1 1 C30 CONECT C30 3 CL1 C29 C25 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C31 C25 CONECT C31 4 C26 H31 H31A H31B CONECT C25 3 C30 C26 N24 CONECT N24 3 C25 C23 HN24 CONECT C23 3 N24 O33 N22 CONECT O33 1 C23 CONECT N22 3 C23 C5 HN22 CONECT C5 3 N22 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C2 3 C1 C10 C3 CONECT C10 3 C9 C2 H10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C11 CONECT C11 3 C4 O14 N12 CONECT O14 1 C11 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C16 C46 H13 CONECT C16 3 C13 O21 O20 CONECT O21 2 C16 HO21 CONECT O20 1 C16 CONECT C46 3 C13 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN24 1 N24 CONECT HN22 1 N22 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT HO21 1 O21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 055 57 HETNAM 055 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}na HETNAM 2 055 phthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid FORMUL 055 C27 H22 Cl1 N3 O4 RESIDUE 056 32 CONECT O17 2 C16 H17 CONECT C16 3 O17 O18 C12 CONECT O18 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT S8 2 C9 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 S8 H91C H92C CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 4 S8 C2 H71C H72C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 CL2 CONECT CL2 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 O17 END HET 056 32 HETNAM 056 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACI HETNAM 2 056 D FORMUL 056 C15 H12 Cl2 O2 S1 RESIDUE 057 49 CONECT O21 1 C20 CONECT C20 3 O21 N22 C15 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C26 C27 C24 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C23 H27 H27A H27B CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT C15 3 C20 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C18 3 C16 C13 H18 CONECT C13 3 C18 N11 C14 CONECT N11 3 C13 C19 C12 CONECT C19 4 N11 H19 H19A H19B CONECT C12 3 N11 C10 H12 CONECT C17 3 C15 C14 H17 CONECT C14 3 C13 C17 C10 CONECT C10 3 C12 C14 C9 CONECT C9 3 C10 N5 C8 CONECT N5 3 C9 C6 HN5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C6 CONECT C3 3 C7 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C6 3 N5 C7 N4 CONECT N4 2 C6 C1 CONECT C1 3 C2 N4 H1 CONECT HN22 1 N22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H12 1 C12 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 057 49 HETNAM 057 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[ HETNAM 2 057 2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide FORMUL 057 C21 H22 N4 O2 RESIDUE 058 42 CONECT C1 3 CL1 C2 C4 CONECT F1 1 C16 CONECT N1 3 C5 C8 C9 CONECT O1 2 C10 HO1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C10 CONECT C3 3 C2 C8 H3 CONECT C4 3 C1 C7 H4 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C4 C6 C8 CONECT C8 3 N1 C3 C7 CONECT C9 4 N1 C17 H9 H9A CONECT C10 3 O1 O2 C5 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 F1 C11 C15 CONECT C17 3 C9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 058 42 HETNAM 058 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carbox HETNAM 2 058 ylic acid FORMUL 058 C22 H15 Cl1 F1 N1 O2 RESIDUE 059 63 CONECT C36 3 C37 C35 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C35 H40 CONECT C35 3 C36 C40 C34 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 059 63 HETNAM 059 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-ME HETNAM 2 059 THYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORY HETNAM 3 059 L}PROPANOIC ACID FORMUL 059 C22 H31 N2 O6 P1 S1 RESIDUE 05B 51 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O10 C12 CONECT N5 3 C8 C9 HN5 CONECT C6 4 C1 C9 H6 H6A CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 N5 C7 H8 H8A CONECT C9 4 N5 C6 H9 H9A CONECT O10 1 C4 CONECT C11 3 C1 C12 N15 CONECT C12 3 C4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C16 CONECT N15 3 C11 C14 HN15 CONECT C16 3 C14 C17 N21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 O30 CONECT C27 3 C24 C26 O28 CONECT O28 2 C27 C29 CONECT C29 4 O28 O30 H29 H29A CONECT O30 2 C26 C29 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 END HET 05B 51 HETNAM 05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihyd HETNAM 2 05B rospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)- HETNAM 3 05B one FORMUL 05B C22 H21 N5 O3 RESIDUE 05L 45 CONECT SE 2 C1 C1' CONECT C1 4 SE C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 SE C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' C7' H6' H6'A CONECT C7' 4 C6' H7' H7'A H7'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET 05L 45 HETNAM 05L heptyl 1-seleno-beta-D-glucopyranoside FORMUL 05L C13 H26 O5 Se1 RESIDUE 05N 21 CONECT N3 3 C19 C52 H2 CONECT C19 4 N3 C20 C22 H15 CONECT C20 4 C19 C21 C53 H16 CONECT C21 4 C20 O9 C52 H17 CONECT C22 3 C19 O2 O3 CONECT O9 2 C21 H40 CONECT C52 4 N3 C21 H41 H42 CONECT C53 4 C20 H43 H44 H45 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H40 1 O9 CONECT H41 1 C52 CONECT H42 1 C52 CONECT H43 1 C53 CONECT H44 1 C53 CONECT H45 1 C53 CONECT H2 1 N3 CONECT O2 2 C22 H11 CONECT O3 1 C22 CONECT H11 1 O2 END HET 05N 21 HETNAM 05N (3R,4R)-4-hydroxy-3-methyl-L-proline FORMUL 05N C6 H11 N1 O3 RESIDUE 05R 18 CONECT CBE 3 OBF CBG OXT CONECT OBF 1 CBE CONECT CBG 4 CBE CBH HBG HBGA CONECT CBH 3 CBG CBI CBO CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CLL CBM CONECT CLL 1 CBK CONECT CBM 3 CBK CLN CBO CONECT CLN 1 CBM CONECT CBO 3 CBH CBM HBO CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBO 1 CBO CONECT OXT 2 CBE HXT CONECT HXT 1 OXT END HET 05R 18 HETNAM 05R 2-(3,4-dichlorophenyl)ethanoic acid FORMUL 05R C8 H6 Cl2 O2 RESIDUE 05S 62 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C23 H18 CONECT C19 4 C18 N3 H19 H20 CONECT N3 3 C19 C20 H21 CONECT C20 4 N3 C21 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C3 C21 H27 H28 CONECT C23 4 C18 H29 H30 H31 CONECT C24 3 C15 O2 N4 CONECT O2 1 C24 CONECT N4 3 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 N3 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 N4 CONECT H33 1 N4 END HET 05S 62 HETNAM 05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16 HETNAM 2 05S ,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetrad HETNAM 3 05S ecino[9,8-a]indole-9-carboxamide FORMUL 05S C24 H32 N4 O2 RESIDUE 05T 30 CONECT CAA 4 CAB CAJ HAA HAAA CONECT CAB 4 CAA NAC CAG HAB CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC NAE NAF CONECT NAE 3 CAD HNAE HNAA CONECT NAF 2 CAD HNAF CONECT CAG 4 CAB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAK HAI CONECT CAJ 4 CAA CAI HAJ HAJA CONECT CAK 4 CAI NAL HAK HAKA CONECT NAL 3 CAK HNAL H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HNAF 1 NAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT H2 1 NAL END HET 05T 30 HETNAM 05T 1-[4-(aminomethyl)cyclohexyl]guanidine FORMUL 05T C8 H18 N4 RESIDUE 060 17 CONECT C 4 S H HA HB CONECT N 3 C2 HN H3 CONECT S 2 C C1 CONECT C1 4 S C2 H1 H1A CONECT C2 4 N C1 C13 H2 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT C13 3 C2 O4 O5 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H3 1 N END HET 060 17 HETNAM 060 S-methyl-D-cysteine FORMUL 060 C4 H9 N1 O2 S1 RESIDUE 061 58 CONECT N1 2 N2 C5 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 N1 N4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C15 N19 H181 H182 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT N25 2 C20 C26 CONECT C26 3 N25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O30 C31 CONECT O30 2 C29 HOU CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 N19 C32 O34 CONECT O34 1 C33 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HOU 1 O30 CONECT H31 1 C31 END HET 061 58 HETSYN 061 L-159,061 HETNAM 061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y HETNAM 2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE FORMUL 061 C26 H24 N6 O2 RESIDUE 062 60 CONECT N1 3 C2 C6 O60 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 C12 C16 CONECT C12 4 C4 C11 O21 C22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O21 2 C12 H21 CONECT C22 3 C12 N23 O63 CONECT N23 3 C22 C24 C27 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N23 C26 H271 H272 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 C41 C45 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C43 CL1 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C38 C44 C53 CONECT CL1 1 C42 CONECT C53 4 C45 N54 H531 H532 CONECT N54 3 C53 H541 H542 CONECT O60 1 N1 CONECT O63 1 C22 CONECT O64 1 C34 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 N54 CONECT H542 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET HETNAM 2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 Cl1 N4 O4 RESIDUE 064 58 CONECT C1 3 N4 C2 C3 CONECT N4 2 C1 O9 CONECT C5 3 C10 C2 O9 CONECT C6 4 C2 O11 H6 H6A CONECT C7 3 C3 C12 CL13 CONECT C8 3 C3 C14 CL15 CONECT C10 4 C5 C16 C17 H10 CONECT C16 4 C10 H16 H16A H16B CONECT C17 4 C10 H17 H17A H17B CONECT C18 3 C20 C21 O11 CONECT C19 3 C12 C14 H19 CONECT C20 3 C18 C22 H20 CONECT C21 3 C18 C23 H21 CONECT C22 3 C20 C24 CL25 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 C26 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C33 H32 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT O9 2 N4 C5 CONECT O11 2 C6 C18 CONECT C12 3 C7 C19 H12 CONECT CL13 1 C7 CONECT C14 3 C8 C19 H14 CONECT CL15 1 C8 CONECT CL25 1 C22 CONECT C31 3 C29 C33 C34 CONECT C33 3 C32 C31 H33 CONECT C34 3 C31 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 HO36 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H33 1 C33 CONECT HO36 1 O36 END HET 064 58 HETNAM 064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-meth HETNAM 2 064 ylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic ac HETNAM 3 064 id FORMUL 064 C28 H22 Cl3 N1 O4 RESIDUE 065 76 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 O41 H401 H402 CONECT O41 2 C40 C3 CONECT C3 3 C2 O41 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H20 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H4 1 C4 END HET 065 76 HETSYN 065 RL-98065, [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N HETSYN 2 065 -[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METH HETSYN 3 065 YLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMAT HETSYN 4 065 E HETNAM 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HY HETNAM 2 065 DROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)- HETNAM 3 065 1-PHENYLBUTAN-2-YLCARBAMATE FORMUL 065 C28 H36 N2 O9 S1 RESIDUE 066 63 CONECT O5 1 C26 CONECT C26 3 O5 N4 C8 CONECT N4 3 C26 HN4 HN4A CONECT C8 3 C26 C9 C7 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C16 C11 CONECT C16 3 C10 C15 C7 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 S C13 CONECT S 4 C14 O3 C17 O2 CONECT O3 1 S CONECT C17 3 S C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C23 C20 CONECT C23 3 C21 N3 O4 CONECT N3 3 C23 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 H24 H24A H24B CONECT O4 1 C23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT O2 1 S CONECT C13 3 C14 C11 H13 CONECT C11 3 C10 C13 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C7 3 C8 C16 N1 CONECT N1 3 C7 C6 HN1 CONECT C6 3 N1 C27 C5 CONECT C27 3 C6 C2 H27 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C27 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 CONECT H27 1 C27 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 066 63 HETNAM 066 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxy HETNAM 2 066 phenyl)amino]-8-methylquinoline-3-carboxamide FORMUL 066 C27 H26 N4 O5 S1 RESIDUE 067 34 CONECT NAA 2 NAB CAF CONECT NAB 2 NAA NAG CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT OAE 1 SAJ CONECT CAF 3 NAA CAL CAP CONECT NAG 3 NAB CAH CAL CONECT CAH 3 CAC NAG CAM CONECT CAI 3 CAD SAJ CAN CONECT SAJ 4 OAE CAI NAK OAO CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CAF NAG HAL CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAI CAM HAN CONECT OAO 1 SAJ CONECT CAP 4 RU CAF CAQ CAT CONECT CAQ 3 RU CAP CAR CONECT CAR 3 RU CAQ CAS CONECT CAS 3 RU CAR CAT CONECT CAT 3 RU CAP CAS CONECT CAU 4 RU CAV CAY HAU CONECT CAV 3 RU CAU CAW CONECT CAW 3 RU CAV CAX CONECT CAX 3 RU CAW CAY CONECT CAY 3 RU CAU CAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU END HET 067 34 HETNAM 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 067 ide FORMUL 067 C18 H8 N4 O2 Ru1 S1 RESIDUE 068 43 CONECT C19 4 C1 H191 H192 H193 CONECT C1 3 C19 O2 C14 CONECT O2 1 C1 CONECT C14 3 C1 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C8 CONECT C8 3 C11 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 O1 C17 H2 CONECT O1 2 C2 H1 CONECT C17 4 C2 C18 H171 H172 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 O1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 END HET 068 43 HETNAM 068 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID FORMUL 068 C19 H20 O4 RESIDUE 069 18 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C O2 H CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O2 2 N HA CONECT H3 1 O3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 O2 CONECT H5 1 C5 END HET 069 18 HETNAM 069 N,3-DIHYDROXYBENZAMIDE FORMUL 069 C7 H7 N1 O3 RESIDUE 06B 23 CONECT BR 1 C10 CONECT C10 3 BR C12 C9 CONECT C12 3 C10 O13 C4 CONECT O13 2 C12 C14 CONECT C14 4 O13 H1 H2 H3 CONECT C4 3 C12 C2 C5 CONECT C2 3 C4 O3 O1 CONECT O3 2 C2 H4 CONECT O1 1 C2 CONECT C9 3 C10 C8 H5 CONECT C8 3 C9 C5 H6 CONECT C5 3 C4 C8 O6 CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H8 H9 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 O3 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET 06B 23 HETNAM 06B 3-bromo-2,6-dimethoxybenzoic acid FORMUL 06B C9 H9 Br1 O4 RESIDUE 06C 5 CONECT C1 4 H HA HB I1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 CONECT I1 1 C1 END HET 06C 5 HETSYN 06C Methyl iodine HETNAM 06C Iodomethane FORMUL 06C C1 H3 I1 RESIDUE 06F 74 CONECT CAA 4 CBC HAA HAAA HAAB CONECT CAB 4 CBM HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBM HAD HADA HADB CONECT OAE 1 CBA CONECT OAF 1 CBB CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CBD HAH CONECT CAI 3 CAG CBE HAI CONECT CAJ 3 CAM CBC HAJ CONECT CAK 3 CAN CBC HAK CONECT CAL 3 CAO CBF HAL CONECT CAM 3 CAJ CBG HAM CONECT CAN 3 CAK CBG HAN CONECT CAO 3 CAL CBK HAO CONECT CAP 3 CBD CBE HAP CONECT CAQ 3 CBF CBH HAQ CONECT CAR 3 CBI CBJ HAR CONECT CAS 4 CAT CAU HAS HASA CONECT CAT 4 CAS CAV HAT HATA CONECT CAU 4 CAS CBA HAU HAUA CONECT CAV 4 CAT CBH HAV HAVA CONECT NAW 2 CBJ NBL CONECT NAX 3 CBB CBD HNAX CONECT NAY 3 CBB CBI HNAY CONECT NAZ 3 CBE CBF HNAZ CONECT CBA 3 OAE CAU CBK CONECT CBB 3 OAF NAX NAY CONECT CBC 3 CAA CAJ CAK CONECT CBD 3 CAH CAP NAX CONECT CBE 3 CAI CAP NAZ CONECT CBF 3 CAL CAQ NAZ CONECT CBG 3 CAM CAN NBL CONECT CBH 3 CAQ CAV CBK CONECT CBI 3 CAR NAY NBL CONECT CBJ 3 CAR NAW CBM CONECT CBK 3 CAO CBA CBH CONECT NBL 3 NAW CBG CBI CONECT CBM 4 CAB CAC CAD CBJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ END HET 06F 74 HETNAM 06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 06F 3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)am HETNAM 3 06F ino]phenyl}urea FORMUL 06F C32 H35 N5 O2 RESIDUE 06H 64 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C25 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C24 H18 CONECT C19 3 C18 O2 N3 CONECT O2 1 C19 CONECT N3 3 C19 C20 C23 CONECT C20 4 N3 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C3 C21 H23 H24 CONECT C23 4 N3 H25 H26 H27 CONECT C24 4 C18 H28 H29 H30 CONECT C25 3 C15 O3 N4 CONECT O3 1 C25 CONECT N4 3 C25 H31 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 N4 CONECT H32 1 N4 END HET 06H 64 HETNAM 06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14 HETNAM 2 06H ,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclo HETNAM 3 06H tetradecino[9,8-a]indole-9-carboxamide FORMUL 06H C25 H32 N4 O3 RESIDUE 06J 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C25 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C26 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 H18 H19 CONECT C19 4 C18 C20 N3 H20 CONECT C20 4 C19 C21 H21 H22 CONECT C21 4 C20 C22 H23 H24 CONECT C22 4 C21 N3 H25 H26 CONECT N3 3 C19 C22 C23 CONECT C23 4 N3 C24 H28 H29 CONECT C24 4 C23 C25 H30 H31 CONECT C25 4 C3 C24 H32 H33 CONECT C26 3 C15 O2 N4 CONECT O2 1 C26 CONECT N4 3 C26 H34 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 N4 CONECT H35 1 N4 END HET 06J 66 HETNAM 06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,1 HETNAM 2 06J 7,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4 HETNAM 3 06J ][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxami HETNAM 4 06J de FORMUL 06J C26 H34 N4 O2 RESIDUE 06P 54 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C27 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N24 C27 H26 CONECT C27 3 C18 C26 H27 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 06P 54 HETNAM 06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-pr HETNAM 2 06P olinamide FORMUL 06P C21 H27 N4 O2 1+ RESIDUE 06T 75 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C28 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C27 H18 CONECT C19 4 C18 C20 C26 H19 CONECT C20 4 C19 N3 H20 H21 CONECT N3 3 C20 C21 C23 CONECT C21 4 N3 C22 H22 H23 CONECT C22 4 C3 C21 H24 H25 CONECT C23 3 N3 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 C25 N4 H26 CONECT C25 4 C24 H27 H28 H29 CONECT N4 3 C24 H30 H31 CONECT C26 4 C19 H33 H34 H35 CONECT C27 4 C18 H36 H37 H38 CONECT C28 3 C15 O3 N5 CONECT O3 1 C28 CONECT N5 3 C28 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N4 CONECT H31 1 N4 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 N5 CONECT H40 1 N5 END HET 06T 75 HETNAM 06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2, HETNAM 2 06T 3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9 HETNAM 3 06T ]triazacyclotetradecino[1,2-a]indole-9-carboxamide FORMUL 06T C28 H39 N5 O3 RESIDUE 06U 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06U 51 HETNAM 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06U -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06U C22 H23 N5 O1 RESIDUE 06V 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 4 NAU CAY HAA HAAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT NAU CONECT CAT 3 CAO CAS HAT CONECT NAU 3 CAA CAS CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV OAX HAW HAWA CONECT OAX 2 CAW CAY CONECT CAY 4 CAA OAX HAY HAYA CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06V 55 HETNAM 06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]b HETNAM 2 06V ut-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06V C21 H27 N5 O2 RESIDUE 06W 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06W 51 HETNAM 06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06W -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06W C22 H23 N5 O1 RESIDUE 06X 53 CONECT CLAG 1 CAZ CONECT CAZ 3CLAG CAJ CBA CONECT CAJ 3 CAZ CAH H1 CONECT CAH 3 CAJ CAI H2 CONECT CAI 3 CAH CAK H3 CONECT CAK 3 CAI CBA H4 CONECT CBA 3 CAZ CAK CBB CONECT CBB 4 CBA CAY CAX H25 CONECT CAY 3 CBB CAV CAW CONECT CAV 3 CAY OAF OAS CONECT OAF 1 CAV CONECT OAS 2 CAV CAL CONECT CAL 4 OAS CAA H5 H6 CONECT CAA 4 CAL H7 H8 H9 CONECT CAX 3 CBB CAU CAT CONECT CAU 3 CAX OAE OAQ CONECT OAE 1 CAU CONECT OAQ 2 CAU CAB CONECT CAB 4 OAQ H10 H11 H12 CONECT CAT 3 CAX CAC NAP CONECT CAC 4 CAT H13 H14 H15 CONECT NAP 3 CAT CAW H26 CONECT CAW 3 CAY NAP CAO CONECT CAO 4 CAW OAR H16 H17 CONECT OAR 2 CAO CAN CONECT CAN 4 OAR CAM H18 H19 CONECT CAM 4 CAN NAD H20 H21 CONECT NAD 3 CAM H22 H23 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 NAD CONECT H23 1 NAD CONECT H25 1 CBB CONECT H26 1 NAP END HET 06X 53 HETSYN 06X O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chloro HETSYN 2 06X phenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate HETNAM 06X Amlodipine FORMUL 06X C20 H25 Cl1 N2 O5 RESIDUE 06Y 19 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 06Y 19 HETNAM 06Y 2-phenoxyethanoic acid FORMUL 06Y C8 H8 O3 RESIDUE 06Z 34 CONECT F 1 C18 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 F C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 06Z 34 HETNAM 06Z {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(ph HETNAM 2 06Z enyl)methanone FORMUL 06Z C16 H12 F1 N3 O1 S1 RESIDUE 070 42 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C14 H20 H21 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 CONECT H21 1 N2 END HET 070 42 HETNAM 070 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)ox HETNAM 2 070 iran-2-yl]propan-1-ol FORMUL 070 C18 H21 N1 O2 RESIDUE 071 61 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N18 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 N3 C5 C10 CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C5 C7 H8 H8A CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C17 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 3 C13 N15 O16 CONECT N15 3 C14 HN15 HN1A CONECT O16 1 C14 CONECT C17 4 N11 H17 H17A H17B CONECT N18 3 C2 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 H26 H26A H26B CONECT N30 3 C21 C31 C35 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 C36 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 N30 C34 H35 H35A CONECT C36 4 N33 H36 H36A H36B CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 071 61 HETNAM 071 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1 HETNAM 2 071 -methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-car HETNAM 3 071 boxamide FORMUL 071 C23 H28 N8 O2 RESIDUE 072 90 CONECT S1B 2 C1B C2A CONECT C1A 3 C1B O1A N3A CONECT C1B 4 S1B C1A C1C H1B CONECT O1A 1 C1A CONECT C1C 4 C1B C1D H1C1 H1C2 CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G H2H1 H2H2 H2H3 CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 3 C3E C3G C3H CONECT C3G 3 C3F C3I H3G CONECT C3H 3 C3F C3J H3H CONECT C3I 3 C3G C3K H3I CONECT C3J 3 C3H C3K H3J CONECT C3K 3 C3I C3J C3L CONECT C3L 3 C3K O3M O3N CONECT O3M 2 C3L HOM3 CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C H4B1 H4B2 CONECT C4C 3 C4B C4E C4D CONECT C4E 3 C4C C4G H4E CONECT C4D 3 C4C C4F H4D CONECT C4G 3 C4E C4H H4G CONECT C4F 3 C4D C4H H4F CONECT C4H 3 C4G C4F H4H CONECT C5B 4 N4A C5C H5B1 H5B2 CONECT C5C 3 C5B C5D C5E CONECT C5D 3 C5C C5F H5D CONECT C5E 3 C5C C5G H5E CONECT C5F 3 C5D C5H H5F CONECT C5G 3 C5E C5H H5G CONECT C5H 3 C5F C5G H5H CONECT H1B 1 C1B CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2H3 1 C2H CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT HOM3 1 O3M CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4E 1 C4E CONECT H4D 1 C4D CONECT H4G 1 C4G CONECT H4F 1 C4F CONECT H4H 1 C4H CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H5G 1 C5G CONECT H5H 1 C5H END HET 072 90 HETSYN 072 THIAZOLIDINONE; GW0072 HETNAM 072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX HETNAM 2 072 O-5-THIAZOLIDINE FORMUL 072 C37 H46 N2 O4 S1 RESIDUE 073 71 CONECT O71 1 C65 CONECT C65 3 O71 O66 C58 CONECT O66 2 C65 C67 CONECT C67 4 O66 H671 H672 H673 CONECT C58 3 C65 C57 C59 CONECT C57 3 C58 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C55 H60 CONECT C55 3 C56 C60 C11 CONECT C11 4 C55 N12 C13 C37 CONECT N12 3 C11 N23 C19 CONECT N23 2 N12 N22 CONECT N22 2 N23 C18 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 N12 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 H16 CONECT C13 4 C11 C2 H131 H132 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C28 C6 CONECT C28 4 C5 F30 P31 F29 CONECT F30 1 C28 CONECT P31 4 C28 O34 O33 O32 CONECT O34 2 P31 H34 CONECT O33 1 P31 CONECT O32 2 P31 H32 CONECT F29 1 C28 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C37 4 C11 C38 H371 H372 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C49 C45 CONECT C49 3 C43 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C43 C46 H45 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 xxCONECT H34 1 O34 xxCONECT H32 1 O32 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX HETNAM 2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO) HETNAM 3 073 METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 F2 N3 O5 P1 RESIDUE 074 58 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN11 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 O2 C6 H51 CONECT O2 2 C5 HO21 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN21 CONECT C8 4 N2 C13 C9 H81 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT C9 4 C8 C11 C10 H91 CONECT C11 4 C9 C12 H111 H112 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 H121 H122 H123 CONECT N3 3 C13 C17 C14 CONECT C17 4 N3 C18 C16 H171 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 N3 C15 H141 H142 CONECT OT 2 C18 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HO21 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HXT 1 OT END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY HETSYN 2 074 L)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL HETNAM 2 074 INE FORMUL 074 C18 H31 N3 O6 RESIDUE 075 101 CONECT C 3 C1 N H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N H4 CONECT C5 3 C2 C6 O CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C10 O H91 H92 CONECT C10 3 C9 O2 N1 CONECT N 2 C C4 CONECT O 2 C5 C9 CONECT O2 1 C10 CONECT C12 3 O5 C21 N2 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S H111 H112 CONECT S 4 C11 O8 C28 O6 CONECT O8 1 S CONECT C28 4 S H281 H282 H283 CONECT O6 1 S CONECT N1 3 C10 C21 HN1 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O1 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H151 H152 CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O1 2 C14 HO1 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H191 H192 CONECT C29 4 C18 H291 H292 H293 CONECT C30 4 C18 H301 H302 H303 CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H391 H392 CONECT H 1 C CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET 075 101 HETSYN 075 KNI-10075 HETNAM 075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 075 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]- HETNAM 3 075 3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5, HETNAM 4 075 5-dimethyl-1,3-thiazolidine-4-carboxamide FORMUL 075 C40 H45 N5 O9 S2 RESIDUE 076 74 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT N1 3 C1 C9 H29 CONECT C9 4 N1 C13 C10 H21 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H22 CONECT C11 4 C10 H26 H27 H28 CONECT C12 4 C10 H23 H24 H25 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C13 C14 H20 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT H29 1 N1 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 END HET 076 74 HETNAM 076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydrox HETNAM 2 076 y-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)b HETNAM 3 076 utanamide FORMUL 076 C31 H36 N2 O5 RESIDUE 077 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 C8 CONECT C8 3 C6 C10 C14 CONECT O1 2 C20 HA CONECT C10 3 C8 C60 H10 CONECT C11 3 C13 C14 H11 CONECT C12 4 C20 C16 H121 H122 CONECT C20 4 O1 C12 C17 H20 CONECT C13 3 C11 C60 C16 CONECT C14 3 C8 C11 H14 CONECT C60 3 C10 C13 H60 CONECT C16 4 C12 C13 H161 H162 CONECT C17 4 C20 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HB CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HA 1 O1 CONECT H20 1 C20 CONECT H60 1 C60 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HB 1 O4 END HET 077 38 HETNAM 077 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid FORMUL 077 C17 H18 O3 RESIDUE 078 46 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C14 H24 H25 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 CONECT H25 1 N2 END HET 078 46 HETNAM 078 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-d HETNAM 2 078 iol FORMUL 078 C18 H24 N2 O2 RESIDUE 079 78 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H34 H35 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 H37 CONECT C6 3 C5 C7 H38 CONECT C7 3 C6 C8 H39 CONECT C8 3 C3 C7 H40 CONECT N1 3 C1 C9 H33 CONECT C9 4 N1 C13 C10 H25 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H26 CONECT C11 4 C10 H30 H31 H32 CONECT C12 4 C10 H27 H28 H29 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C13 C14 H24 CONECT H34 1 C2 CONECT H35 1 C2 CONECT H36 1 C4 CONECT H37 1 C5 CONECT H38 1 C6 CONECT H39 1 C7 CONECT H40 1 C8 CONECT H33 1 N1 CONECT H25 1 C9 CONECT H26 1 C10 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 END HET 079 78 HETNAM 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenyl HETNAM 2 079 hexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide FORMUL 079 C31 H39 N3 O5 RESIDUE 07B 32 CONECT CBK 4 CAR CBJ OX0 HBK CONECT CAR 4 CBK CBO HAR1 HAR2 CONECT CBO 4 CAR CBA CBN HBO CONECT CBA 3 CBO OAE OAT CONECT OAE 1 CBA CONECT OAT 2 CBA CAB CONECT CAB 4 OAT HAB1 HAB2 HAB3 CONECT CBN 4 CBO CAZ CAQ HBN CONECT CAZ 3 CBN OAD OAS CONECT OAD 1 CAZ CONECT OAS 2 CAZ CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAQ 4 CBN CBJ HAQ1 HAQ2 CONECT CBJ 4 CBK CAQ OAV HBJ CONECT OAV 2 CBJ HAV CONECT OX0 2 CBK HX0 CONECT HBK 1 CBK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBJ 1 CBJ CONECT HX0 1 OX0 CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAV 1 OAV END HET 07B 32 HETNAM 07B dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dic HETNAM 2 07B arboxylate FORMUL 07B C10 H16 O6 RESIDUE 07G 54 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 F1 C5 CONECT F1 1 C4 CONECT C5 3 C4 F2 C6 CONECT F2 1 C5 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C3 C1 C7 CONECT C7 4 C2 N1 H4 H5 CONECT N1 3 C7 C8 C9 CONECT C8 3 N1 O1 H6 CONECT O1 1 C8 CONECT C9 3 N1 C10 C11 CONECT C10 3 C9 O2 N3 CONECT O2 1 C10 CONECT N3 3 C10 C20 H8 CONECT C20 4 N3 C22 C23 C21 CONECT C22 4 C20 H9 H10 H11 CONECT C23 4 C20 H12 H13 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C11 3 C9 C14 C12 CONECT C14 3 C11 C15 C13 CONECT C15 3 C14 C16 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C13 H20 CONECT C13 3 C14 C18 N2 CONECT N2 3 C13 C12 H21 CONECT C12 3 C11 N2 C19 CONECT C19 3 C12 O4 O3 CONECT O4 2 C19 H22 CONECT O3 1 C19 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H8 1 N3 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 N2 CONECT H22 1 O4 END HET 07G 54 HETNAM 07G 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl HETNAM 2 07G )-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium FORMUL 07G C23 H21 Cl1 F2 N3 O4 1+ RESIDUE 07H 54 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C8 H1 CONECT C8 3 C4 C10 H2 CONECT C10 3 C8 C6 H3 CONECT C6 3 C10 C2 H4 CONECT C2 3 C1 C6 O5 CONECT O5 2 C2 C9 CONECT C9 4 O5 C7 H5 H6 CONECT C7 3 C9 C3 C26 CONECT C3 3 C1 C7 H7 CONECT C26 4 C7 N23 H8 H9 CONECT N23 3 C26 C22 C24 CONECT C22 4 N23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C25 C18 CONECT C25 4 N19 C24 H15 H16 CONECT C24 4 N23 C25 H17 H18 CONECT C18 3 N19 O20 C14 CONECT O20 1 C18 CONECT C14 3 C18 C13 C16 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C15 H21 CONECT C15 3 C11 C16 C17 CONECT C16 3 C14 C15 H22 CONECT C17 3 C15 N27 C30 CONECT N27 3 C17 N28 H23 CONECT N28 2 N27 C29 CONECT C29 3 N28 C30 H24 CONECT C30 3 C17 C29 H25 CONECT H1 1 C4 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C3 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C16 CONECT H23 1 N27 CONECT H24 1 C29 CONECT H25 1 C30 END HET 07H 54 HETNAM 07H [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazo HETNAM 2 07H l-5-yl)phenyl]methanone FORMUL 07H C24 H24 N4 O2 RESIDUE 07J 69 CONECT O1 1 C2 CONECT C2 3 O1 N3 N16 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 C14 CONECT C5 3 C4 CL1 C7 CONECT CL1 1 C5 CONECT C7 3 C5 O8 C10 CONECT O8 2 C7 C9 CONECT C9 4 O8 H2 H3 H4 CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H6 H7 H8 CONECT C14 3 C4 C11 CL2 CONECT CL2 1 C14 CONECT N16 3 C2 C17 C18 CONECT C17 4 N16 H9 H10 H11 CONECT C18 3 N16 C19 N23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 N21 N24 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 H13 CONECT N23 2 C18 C22 CONECT N24 3 C20 C25 H14 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 N31 CONECT C29 3 C28 C30 H17 CONECT C30 3 C25 C29 H18 CONECT N31 3 C28 C32 C38 CONECT C32 4 N31 C33 H19 H20 CONECT C33 4 C32 N34 H21 H22 CONECT N34 3 C33 C35 C37 CONECT C35 4 N34 C36 H24 H25 CONECT C36 4 C35 H26 H27 H28 CONECT C37 4 N34 C38 H29 H30 CONECT C38 4 N31 C37 H31 H32 CONECT H1 1 N3 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C22 CONECT H14 1 N24 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 C36 CONECT H28 1 C36 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C38 CONECT H32 1 C38 END HET 07J 69 HETSYN 07J BGJ398 HETNAM 07J 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylp HETNAM 2 07J iperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea FORMUL 07J C26 H31 Cl2 N7 O3 RESIDUE 07K 22 CONECT C10 3 C09 C11 H1 CONECT C01 3 C02 C06 C11 CONECT C02 3 C01 N03 C08 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N07 CONECT N07 3 C06 H4 H5 CONECT C08 3 C02 C09 C12 CONECT C09 3 C10 C08 H6 CONECT C11 3 C10 C01 H7 CONECT C12 4 C08 H8 H9 H10 CONECT H1 1 C10 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 N07 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 END HET 07K 22 HETNAM 07K 8-methylquinolin-4-amine FORMUL 07K C10 H10 N2 RESIDUE 07L 18 CONECT O11 1 C9 CONECT C9 3 O11 C8 O10 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 C1 CONECT O10 2 C9 C3 CONECT C3 3 C2 O10 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 O12 C6 CONECT O12 2 C5 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 O12 CONECT H5 1 C6 CONECT H6 1 C1 END HET 07L 18 HETSYN 07L 7-hydroxycoumarin HETNAM 07L 7-hydroxy-2H-chromen-2-one FORMUL 07L C9 H6 O3 RESIDUE 07M 35 CONECT C1 3 C2 C17 C21 CONECT C2 4 C1 S16 H1 H2 CONECT C3 4 O4 C6 H3 H4 CONECT O4 2 C3 C5 CONECT C5 4 O4 C8 H5 H6 CONECT C6 4 C3 C7 H7 H8 CONECT C7 3 C6 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 N10 S16 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 O15 CONECT C12 3 C7 C11 C13 CONECT C13 2 C12 N14 CONECT N14 1 C13 CONECT O15 2 C11 H9 CONECT S16 2 C2 C9 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C1 C20 H12 CONECT C22 2 C17 N23 CONECT N23 1 C22 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H9 1 O15 END HET 07M 35 HETNAM 07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4 HETNAM 2 07M -dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile FORMUL 07M C16 H12 N4 O2 S1 RESIDUE 07N 41 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C4 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C3 CONECT C3 3 C2 CL2 C4 CONECT C4 3 CL1 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C13 C17 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C11 C16 F19 H17 CONECT F19 1 C17 CONECT C20 3 N15 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 S24 C25 CONECT S24 2 C20 C23 CONECT C25 3 C23 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT HO27 1 O27 CONECT HN6 1 N6 END HET 07N 41 HETNAM 07N 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)ca HETNAM 2 07N rbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-ca HETNAM 3 07N rboxylic acid FORMUL 07N C15 H15 Cl2 F1 N4 O3 S1 RESIDUE 07O 32 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB CD CONECT CD 3 SG OD C1 CONECT OD 1 CD CONECT C1 4 CD C1A C2 H7 CONECT C1A 4 C1 H8 H9 H10 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C7 H14 CONECT C7 3 C2 C6 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1A CONECT H9 1 C1A CONECT H10 1 C1A CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 07O 32 HETNAM 07O S-[(2S)-2-phenylpropanoyl]-L-cysteine FORMUL 07O C12 H15 N1 O3 S1 RESIDUE 07P 171 CONECT CCL 4 CCK H1 H2 H3 CONECT CCK 4 CCL CCJ H4 H5 CONECT CCJ 4 CCK CCI H6 H7 CONECT CCI 4 CCJ CCH H8 H9 CONECT CCH 4 CCI CCG H10 H11 CONECT CCG 4 CCH CCF H12 H13 CONECT CCF 4 CCG CCE H14 H15 CONECT CCE 4 CCF CCD H16 H17 CONECT CCD 4 CCE CCC H18 H19 CONECT CCC 4 CCD CCB H20 H21 CONECT CCB 4 CCC CCA CBZ H22 CONECT CCA 4 CCB CBZ H23 H24 CONECT CBZ 4 CCB CCA CBY H25 CONECT CBY 4 CBZ CAH H26 H27 CONECT CAH 4 CBY CAI H28 H29 CONECT CAI 4 CAH CAJ H30 H31 CONECT CAJ 4 CAI CAF H32 H33 CONECT CAF 4 CAJ CAE H34 H35 CONECT CAE 4 CAF CAD H36 H37 CONECT CAD 4 CAE CAC H38 H39 CONECT CAC 4 CAD OAG CAB H40 CONECT OAG 2 CAC H41 CONECT CAB 4 CAC CAA NAW H42 CONECT CAA 4 CAB O1 H43 H44 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H45 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H46 CONECT C6 4 C5 O6 H47 H48 CONECT O6 2 C6 H49 CONECT C4 4 C5 O4 C3 H50 CONECT O4 2 C4 H51 CONECT C3 4 C4 O3 C2 H52 CONECT O3 2 C3 H53 CONECT C2 4 C1 C3 O2 H54 CONECT O2 2 C2 H55 CONECT NAW 3 CAB CAX H56 CONECT CAX 3 NAW OAY CAZ CONECT OAY 1 CAX CONECT CAZ 4 CAX CBA H57 H58 CONECT CBA 4 CAZ CBB H59 H60 CONECT CBB 4 CBA CBC H61 H62 CONECT CBC 4 CBB CBD H63 H64 CONECT CBD 4 CBC CBE H65 H66 CONECT CBE 4 CBD CBF H67 H68 CONECT CBF 4 CBE CBG H69 H70 CONECT CBG 4 CBF CBH H71 H72 CONECT CBH 4 CBG CBI H73 H74 CONECT CBI 4 CBH CBJ H75 H76 CONECT CBJ 4 CBI CBK H77 H78 CONECT CBK 4 CBJ CBL H79 H80 CONECT CBL 4 CBK CBM H81 H82 CONECT CBM 4 CBL CBN H83 H84 CONECT CBN 4 CBM CBO H85 H86 CONECT CBO 4 CBN CBP H87 H88 CONECT CBP 4 CBO CBQ H89 H90 CONECT CBQ 4 CBP CBR H91 H92 CONECT CBR 4 CBQ CBS H93 H94 CONECT CBS 4 CBR CBT H95 H96 CONECT CBT 4 CBS CBU H97 H98 CONECT CBU 4 CBT CBV H99 H100 CONECT CBV 4 CBU CBW H101 H102 CONECT CBW 4 CBV CBX H103 H104 CONECT CBX 4 CBW H105 H106 H107 CONECT H1 1 CCL CONECT H2 1 CCL CONECT H3 1 CCL CONECT H4 1 CCK CONECT H5 1 CCK CONECT H6 1 CCJ CONECT H7 1 CCJ CONECT H8 1 CCI CONECT H9 1 CCI CONECT H10 1 CCH CONECT H11 1 CCH CONECT H12 1 CCG CONECT H13 1 CCG CONECT H14 1 CCF CONECT H15 1 CCF CONECT H16 1 CCE CONECT H17 1 CCE CONECT H18 1 CCD CONECT H19 1 CCD CONECT H20 1 CCC CONECT H21 1 CCC CONECT H22 1 CCB CONECT H23 1 CCA CONECT H24 1 CCA CONECT H25 1 CBZ CONECT H26 1 CBY CONECT H27 1 CBY CONECT H28 1 CAH CONECT H29 1 CAH CONECT H30 1 CAI CONECT H31 1 CAI CONECT H32 1 CAJ CONECT H33 1 CAJ CONECT H34 1 CAF CONECT H35 1 CAF CONECT H36 1 CAE CONECT H37 1 CAE CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAC CONECT H41 1 OAG CONECT H42 1 CAB CONECT H43 1 CAA CONECT H44 1 CAA CONECT H45 1 C1 CONECT H46 1 C5 CONECT H47 1 C6 CONECT H48 1 C6 CONECT H49 1 O6 CONECT H50 1 C4 CONECT H51 1 O4 CONECT H52 1 C3 CONECT H53 1 O3 CONECT H54 1 C2 CONECT H55 1 O2 CONECT H56 1 NAW CONECT H57 1 CAZ CONECT H58 1 CAZ CONECT H59 1 CBA CONECT H60 1 CBA CONECT H61 1 CBB CONECT H62 1 CBB CONECT H63 1 CBC CONECT H64 1 CBC CONECT H65 1 CBD CONECT H66 1 CBD CONECT H67 1 CBE CONECT H68 1 CBE CONECT H69 1 CBF CONECT H70 1 CBF CONECT H71 1 CBG CONECT H72 1 CBG CONECT H73 1 CBH CONECT H74 1 CBH CONECT H75 1 CBI CONECT H76 1 CBI CONECT H77 1 CBJ CONECT H78 1 CBJ CONECT H79 1 CBK CONECT H80 1 CBK CONECT H81 1 CBL CONECT H82 1 CBL CONECT H83 1 CBM CONECT H84 1 CBM CONECT H85 1 CBN CONECT H86 1 CBN CONECT H87 1 CBO CONECT H88 1 CBO CONECT H89 1 CBP CONECT H90 1 CBP CONECT H91 1 CBQ CONECT H92 1 CBQ CONECT H93 1 CBR CONECT H94 1 CBR CONECT H95 1 CBS CONECT H96 1 CBS CONECT H97 1 CBT CONECT H98 1 CBT CONECT H99 1 CBU CONECT H100 1 CBU CONECT H101 1 CBV CONECT H102 1 CBV CONECT H103 1 CBW CONECT H104 1 CBW CONECT H105 1 CBX CONECT H106 1 CBX CONECT H107 1 CBX END HET 07P 171 HETSYN 07P SMC124 HETNAM 07P N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-g HETNAM 2 07P alactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide FORMUL 07P C55 H107 N1 O8 RESIDUE 07Q 43 CONECT O01 1 C02 CONECT C02 3 O01 N03 N14 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 C06 H2 CONECT C05 4 C04 H3 H4 H5 CONECT C06 3 C04 C07 C13 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H9 H10 H11 CONECT C13 3 C06 C10 H12 CONECT N14 3 C02 C15 H13 CONECT C15 3 N14 N16 S25 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 N21 H15 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 3 C17 S25 H18 CONECT S25 2 C15 C24 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 N14 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 07Q 43 HETNAM 07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3 HETNAM 2 07Q -thiazol-2-yl)urea FORMUL 07Q C18 H18 N4 O2 S1 RESIDUE 07R 37 CONECT O01 1 C02 CONECT C02 3 O01 N03 N12 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 H2 H3 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 O08 C09 CONECT O08 2 C07 H5 CONECT C09 3 C07 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C05 C10 H8 CONECT N12 3 C02 C13 H9 CONECT C13 3 N12 N14 S23 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C22 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT C22 3 C15 S23 H14 CONECT S23 2 C13 C22 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 O08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N12 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 END HET 07R 37 HETNAM 07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiaz HETNAM 2 07R ol-2-yl)urea FORMUL 07R C16 H14 N4 O2 S1 RESIDUE 07S 60 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N6 H4 CONECT N6 2 C1 C5 CONECT C11 3 C4 S12 C15 CONECT S12 2 C11 C13 CONECT C13 3 S12 N14 N16 CONECT N14 2 C13 C15 CONECT C15 3 C11 N14 H5 CONECT N16 3 C13 C17 H6 CONECT C17 3 N16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 N26 CONECT C22 3 C17 C21 H9 CONECT N26 3 C21 C27 C31 CONECT C27 4 N26 C28 H10 H11 CONECT C28 4 C27 N29 H12 H13 CONECT N29 3 C28 C30 C40 CONECT C30 4 N29 C31 H15 H16 CONECT C31 4 N26 C30 H17 H18 CONECT C40 4 N29 C41 H19 H20 CONECT C41 3 C40 N44 O58 CONECT N44 3 C41 C45 C49 CONECT C45 4 N44 C46 H21 H22 CONECT C46 4 C45 O47 H23 H24 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H25 H26 CONECT C49 4 N44 C48 H27 H28 CONECT O58 1 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C48 CONECT H26 1 C48 CONECT H27 1 C49 CONECT H28 1 C49 END HET 07S 60 HETNAM 07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiaz HETNAM 2 07S ol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone FORMUL 07S C23 H27 N7 O2 S1 RESIDUE 07T 41 CONECT OAD 1 CAR CONECT CAR 3 OAD CAV NAX CONECT CAV 3 CAR NAW CAS CONECT NAW 3 CAV CAA CAT CONECT CAA 4 NAW H1 H2 H3 CONECT CAT 3 NAW CAK CAU CONECT CAK 3 CAT CAQ H4 CONECT CAQ 3 CAK SAY SAN CONECT SAY 3 CAQ CAB OAE CONECT CAB 4 SAY H5 H6 H7 CONECT OAE 1 SAY CONECT SAN 2 CAQ CAU CONECT CAU 3 CAT SAN CAS CONECT CAS 3 CAV CAU CAJ CONECT CAJ 3 CAS NAM H9 CONECT NAM 2 CAJ NAX CONECT NAX 3 CAR NAM CAL CONECT CAL 4 NAX CAP H10 H11 CONECT CAP 3 CAL CAI CAH CONECT CAI 3 CAP CAO H12 CONECT CAH 3 CAP CAF H13 CONECT CAF 3 CAH CAG H14 CONECT CAG 3 CAF CAO H15 CONECT CAO 3 CAI CAG NAC CONECT NAC 3 CAO H16 H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 NAC CONECT H17 1 NAC END HET 07T 41 HETNAM 07T 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro HETNAM 2 07T -5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one FORMUL 07T C17 H16 N4 O2 S2 RESIDUE 07U 41 CONECT N1 3 C3 C18 H1 CONECT C6 4 C10 C3 N7 C14 CONECT C10 4 C6 H2 H3 H4 CONECT C20 3 C21 N19 C32 CONECT C21 3 C20 C23 H5 CONECT C24 3 C23 N26 H6 CONECT C3 4 N1 C6 H7 H8 CONECT N7 3 C6 H9 H10 CONECT C14 4 C6 H12 H13 H14 CONECT C18 3 N1 N19 C31 CONECT N19 2 C20 C18 CONECT C23 3 C21 C24 C31 CONECT N26 2 C24 C27 CONECT C27 3 N26 C29 H15 CONECT C29 3 C27 C31 H16 CONECT C31 3 C18 C23 C29 CONECT C32 3 C20 C33 C40 CONECT C33 3 C32 C35 H17 CONECT C35 3 C33 N37 H18 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H19 CONECT C40 3 C32 C38 H20 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N7 CONECT H10 1 N7 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C40 END HET 07U 41 HETNAM 07U 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]p HETNAM 2 07U ropane-1,2-diamine FORMUL 07U C17 H19 N5 RESIDUE 07V 25 CONECT CAG 4 CAJ CAK H1 H2 CONECT CAJ 3 CAG OAD CAI CONECT OAD 1 CAJ CONECT CAI 3 CAJ CAC CAE CONECT CAC 4 CAI H3 H4 H5 CONECT CAE 3 CAI CAF H6 CONECT CAF 4 CAE CAK H7 H8 CONECT CAK 4 CAG CAF CAH H9 CONECT CAH 3 CAK CAB CAA CONECT CAB 4 CAH H10 H11 H12 CONECT CAA 3 CAH H13 H14 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAK CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAA CONECT H14 1 CAA END HET 07V 25 HETSYN 07V R-carvone HETNAM 07V (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 07V C10 H14 O1 RESIDUE 07Z 36 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 END HET 07Z 36 HETNAM 07Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 07Z mino}benzoic acid FORMUL 07Z C16 H12 N4 O3 S1 RESIDUE 082 56 CONECT C11 3 C10 C12 H1 CONECT C10 3 C11 C13 H2 CONECT C21 3 C20 C22 H3 CONECT C2 3 C3 C1 H4 CONECT C20 3 C21 C19 H5 CONECT C22 3 C21 C17 H6 CONECT C12 3 C11 C8 H7 CONECT C13 3 C10 C7 H8 CONECT C3 3 C2 C4 H9 CONECT C18 3 C19 C17 H10 CONECT C5 3 C6 C4 H11 CONECT C1 3 C2 C6 C14 CONECT C19 3 C20 C18 C23 CONECT C17 3 C22 C18 C16 CONECT C8 3 C12 C7 N1 CONECT C7 3 C13 C8 N2 CONECT C6 3 C5 C1 O2 CONECT C4 3 C3 C5 O3 CONECT C14 3 C1 N3 N1 CONECT C24 3 C23 N4 O6 CONECT C25 3 N4 O5 O4 CONECT C9 3 N1 N2 O1 CONECT C23 4 C19 C24 C26 O4 CONECT C26 4 C23 H12 H13 H14 CONECT C15 4 O3 H15 H16 H17 CONECT C16 4 C17 N2 H18 H19 CONECT N3 2 C14 O2 CONECT N4 3 C24 C25 H20 CONECT N1 3 C8 C14 C9 CONECT N2 3 C7 C9 C16 CONECT O6 1 C24 CONECT O5 1 C25 CONECT O1 1 C9 CONECT O2 2 C6 N3 CONECT O4 2 C25 C23 CONECT O3 2 C4 C15 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C3 CONECT H10 1 C18 CONECT H11 1 C5 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 N4 END HET 082 56 HETNAM 082 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3 HETNAM 2 082 -dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1 HETNAM 3 082 ,3-oxazolidine-2,4-dione FORMUL 082 C26 H20 N4 O6 RESIDUE 083 45 CONECT N2 3 C7 H21N H22N CONECT C7 3 N2 C6 N3 CONECT C6 3 C7 N1 N6 CONECT N1 2 C6 C4 CONECT C4 3 N1 C5 C3 CONECT C5 4 C4 H51C H52C H53C CONECT C3 3 C4 C2 H3 CONECT N6 2 C6 C2 CONECT C2 3 C3 N6 C1 CONECT C1 4 C2 H11C H12C H13C CONECT N3 2 C7 C8 CONECT C8 3 N3 C21 N4 CONECT C21 3 C8 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C9 H15 CONECT C9 3 C15 N4 C10 CONECT N4 2 C8 C9 CONECT C10 3 C9 N5 C11 CONECT N5 2 C10 C14 CONECT C14 3 N5 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 083 45 HETNAM 083 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimid HETNAM 2 083 ine-2-carboximidamide FORMUL 083 C21 H18 N6 RESIDUE 084 66 CONECT C50 4 C49 H501 H502 H503 CONECT C49 4 C50 N48 C54 H49 CONECT N48 3 C49 C40 H48 CONECT C40 3 N48 N39 N41 CONECT N39 2 C40 C38 CONECT C38 3 N39 C37 H38 CONECT C37 3 C38 C12 H37 CONECT C12 3 C37 N41 C1 CONECT N41 2 C40 C12 CONECT C1 3 C12 C5 N2 CONECT C5 3 C1 N4 C11 CONECT N4 2 C5 C3 CONECT C3 3 N4 C10 N2 CONECT C10 4 C3 C13 C17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 H61 H62 H63 CONECT C11 3 C5 C28 C32 CONECT C28 3 C11 C29 H28 CONECT C29 3 C28 C30 C44 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C11 C31 H32 CONECT C44 4 C29 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C54 3 C49 C60 C56 CONECT C60 3 C54 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 H57 CONECT C56 3 C54 C57 H56 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 END HET 084 66 HETNAM 084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL- HETNAM 2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN HETNAM 3 084 E FORMUL 084 C28 H29 F3 N6 RESIDUE 085 45 CONECT CAM 3 CAZ CAW H1 CONECT CAZ 3 CAM OAS CAY CONECT OAS 2 CAZ CAN CONECT CAN 4 OAS OAR H2 H17 CONECT OAR 2 CAN CAY CONECT CAY 3 CAZ OAR CAL CONECT CAL 3 CAY CAK H3 CONECT CAK 3 CAL CAW H4 CONECT CAW 3 CAM CAK CBB CONECT CBB 3 CAW NAP CBC CONECT NAP 3 CBB CBA H5 CONECT CBA 3 NAP CAV NAQ CONECT CAV 3 CBA CAJ CAI CONECT CAJ 3 CAV CAH H6 CONECT CAH 3 CAJ CAU H7 CONECT CAI 3 CAV CAG H8 CONECT CAG 3 CAI CAU H9 CONECT CAU 3 CAH CAG CAT CONECT CAT 3 CAU OAB NAA CONECT OAB 1 CAT CONECT NAA 3 CAT H10 H11 CONECT NAQ 2 CBA CBC CONECT CBC 3 CBB NAQ CAX CONECT CAX 3 CBC CAF NAO CONECT CAF 3 CAX CAD H13 CONECT CAD 3 CAF CAC H14 CONECT CAC 3 CAD CAE H15 CONECT CAE 3 CAC NAO H16 CONECT NAO 2 CAX CAE CONECT H1 1 CAM CONECT H2 1 CAN CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 NAP CONECT H6 1 CAJ CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 NAA CONECT H11 1 NAA CONECT H13 1 CAF CONECT H14 1 CAD CONECT H15 1 CAC CONECT H16 1 CAE CONECT H17 1 CAN END HET 085 45 HETSYN 085 SB431542 HETNAM 085 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazo HETNAM 2 085 l-2-yl]benzamide FORMUL 085 C22 H16 N4 O3 RESIDUE 087 45 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C21 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C4 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 CL2 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 CL1 C20 N22 CONECT N22 2 C17 C21 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 HN26 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT HN6 1 N6 END HET 087 45 HETNAM 087 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)c HETNAM 2 087 arbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide FORMUL 087 C17 H18 Cl3 N5 O2 RESIDUE 088 61 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT C7 3 N6 C8 C30 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C28 CONECT N15 3 C14 C16 C26 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C14 C27 C29 CONECT C29 3 C11 C28 H29 CONECT C30 3 C7 C31 C36 CONECT C31 3 C30 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C30 C35 CL37 CONECT CL37 1 C36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 088 61 HETNAM 088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazo HETNAM 2 088 l-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid FORMUL 088 C29 H24 Cl2 N2 O4 RESIDUE 08B 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 BR CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 H5 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H6 CONECT C11 4 N10 C12 C16 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H12 H13 CONECT C16 4 C11 C15 H14 H15 CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 N22 H18 CONECT N22 2 C17 C21 CONECT N23 3 C18 O24 O25 CONECT O24 1 N23 CONECT O25 1 N23 CONECT BR 1 C3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 N6 CONECT H6 1 N10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 END HET 08B 43 HETNAM 08B 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4- HETNAM 2 08B yl]-1H-pyrrole-2-carboxamide FORMUL 08B C16 H18 Br1 N5 O3 RESIDUE 08C 31 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C 3 C5 O C1 CONECT O 2 C CAA CONECT C1 3 C C2 HA CONECT C2 3 C3 C1 H2 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT CAA 4 O HAA1 HAA2 HAA3 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET 08C 31 HETNAM 08C 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one FORMUL 08C C15 H12 N2 O2 RESIDUE 08D 28 CONECT O12 1 S10 CONECT S10 4 O12 O11 C4 N13 CONECT O11 1 S10 CONECT C4 3 S10 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C2 C6 N7 CONECT N7 3 C1 H5 H6 CONECT N13 3 S10 C15 H7 CONECT C15 3 N13 N19 C16 CONECT N19 2 C15 O18 CONECT O18 2 N19 C17 CONECT C17 3 O18 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C20 4 C17 H9 H10 H11 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 N7 CONECT H7 1 N13 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C20 END HET 08D 28 HETSYN 08D 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, HETSYN 2 08D SMX, SMZ HETNAM 08D Sulfamethoxazole FORMUL 08D C10 H11 N3 O3 S1 RESIDUE 08E 43 CONECT C10 3 C9 C5 H1 CONECT C9 3 C10 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C2 3 C4 C3 H4 CONECT C25 3 C20 C24 H5 CONECT C22 3 C21 N23 H6 CONECT C4 3 C2 C8 C5 CONECT C8 3 C4 C7 C1 CONECT C20 3 C21 C25 C12 CONECT C5 3 C10 C4 N6 CONECT C3 3 C9 C2 CL2 CONECT C7 3 C8 C11 N6 CONECT C24 3 C25 N23 N27 CONECT C18 3 C17 C19 H7 CONECT C17 3 C18 C1 H8 CONECT C19 3 C18 N16 H9 CONECT C1 3 C8 C17 C15 CONECT C15 3 C1 N16 O28 CONECT C11 3 C7 O13 O14 CONECT C12 4 C20 N6 H11 H12 CONECT N23 2 C22 C24 CONECT N6 3 C5 C7 C12 CONECT N16 3 C19 C15 H10 CONECT N27 3 C24 H13 H14 CONECT O28 1 C15 CONECT O13 1 C11 CONECT O14 2 C11 H15 CONECT CL2 1 C3 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N27 CONECT H14 1 N27 CONECT H15 1 O14 CONECT H10 1 N16 END HET 08E 43 HETNAM 08E 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-d HETNAM 2 08E ihydropyridin-3-yl)-1H-indole-2-carboxylic acid FORMUL 08E C20 H15 Cl1 N4 O3 RESIDUE 08F 65 CONECT S1 4 O1 O2 N6 C27 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 O3 O4 N3 C16 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C1 3 C7 C12 C15 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C8 CL1 CONECT C4 3 C2 C5 C7 CONECT C5 3 C4 N1 C9 CONECT N1 3 C5 C6 C11 CONECT C6 3 N1 C7 C10 CONECT C7 3 C1 C4 C6 CONECT C8 3 C3 C9 H3 CONECT C9 3 C5 C8 H4 CONECT C10 3 C6 O5 N3 CONECT C11 4 N1 C17 H5 H6 CONECT O5 1 C10 CONECT C12 3 C1 N2 O6 CONECT N2 3 C12 C13 H1 CONECT C13 3 N2 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C1 C14 H9 CONECT O6 1 C12 CONECT N3 3 S2 C10 H10 CONECT C16 3 S2 C22 C26 CONECT C17 3 C11 C18 C21 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 N4 H12 CONECT N4 2 C19 C20 CONECT C20 3 N4 C21 N5 CONECT C21 3 C17 C20 H13 CONECT N5 3 C20 H14 H15 CONECT CL1 1 C3 CONECT C22 3 C16 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 N6 CONECT C26 3 C16 C25 H19 CONECT N6 3 S1 C25 H20 CONECT C27 4 S1 H21 H22 H23 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N3 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 N5 CONECT H15 1 N5 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C26 CONECT H20 1 N6 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H1 1 N2 END HET 08F 65 HETNAM 08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methyl HETNAM 2 08F sulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyr HETNAM 3 08F idin-3-yl)-1H-indole-2-carboxamide FORMUL 08F C27 H23 Cl1 N6 O6 S2 RESIDUE 08H 35 CONECT CAS 3 CAJ CAU CAO CONECT CAJ 3 CAS CAP H1 CONECT CAP 3 CAJ CLAB CAH CONECT CLAB 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAU H3 CONECT CAU 3 CAS CAI NAV CONECT NAV 3 CAU CAR CAT CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H4 H5 H6 CONECT NAM 2 CAR NAN CONECT NAN 2 NAM CAT CONECT CAT 3 NAV NAN CAK CONECT CAK 4 CAT NAL H7 H8 CONECT NAL 2 CAK CAO CONECT CAO 3 CAS NAL CAQ CONECT CAQ 3 CAO CAF CAG CONECT CAF 3 CAQ CAD H12 CONECT CAD 3 CAF CAC H13 CONECT CAC 3 CAD CAE H14 CONECT CAE 3 CAC CAG H15 CONECT CAG 3 CAQ CAE H16 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAK CONECT H8 1 CAK CONECT H12 1 CAF CONECT H13 1 CAD CONECT H14 1 CAC CONECT H15 1 CAE CONECT H16 1 CAG END HET 08H 35 HETSYN 08H ALPRAZOLAM HETNAM 08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1, HETNAM 2 08H 4]benzodiazepine FORMUL 08H C17 H13 Cl1 N4 RESIDUE 08J 36 CONECT CAU 3 CAK CAV CAO CONECT CAK 3 CAU CAP H1 CONECT CAP 3 CAK CLAC CAH CONECT CLAC 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAV H3 CONECT CAV 3 CAU CAI NAW CONECT NAW 3 CAV CAR CAS CONECT CAR 3 NAW CAA NAN CONECT CAA 4 CAR H4 H5 H6 CONECT NAN 2 CAR CAJ CONECT CAJ 3 NAN CAS H7 CONECT CAS 3 NAW CAJ CAL CONECT CAL 4 CAS NAM H8 H9 CONECT NAM 2 CAL CAO CONECT CAO 3 CAU NAM CAT CONECT CAT 3 CAO CAG CAQ CONECT CAG 3 CAT CAE H10 CONECT CAE 3 CAG CAD H11 CONECT CAD 3 CAE CAF H12 CONECT CAF 3 CAD CAQ H13 CONECT CAQ 3 CAT CAF FAB CONECT FAB 1 CAQ CONECT H1 1 CAK CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAG CONECT H11 1 CAE CONECT H12 1 CAD CONECT H13 1 CAF END HET 08J 36 HETSYN 08J Midazolam HETNAM 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][ HETNAM 2 08J 1,4]benzodiazepine FORMUL 08J C18 H13 Cl1 F1 N3 RESIDUE 08K 37 CONECT CLA 1 CAP CONECT CAP 3 CLA CAJ CAH CONECT CAJ 3 CAP CAS H1 CONECT CAS 3 CAJ CAO CAU CONECT CAO 3 CAS CAQ NAL CONECT CAQ 3 CAO CAG CAF CONECT CAG 3 CAQ CAE H2 CONECT CAE 3 CAG CAC H3 CONECT CAC 3 CAE CAD H4 CONECT CAD 3 CAC CAF H5 CONECT CAF 3 CAQ CAD H6 CONECT NAL 2 CAO NAK CONECT NAK 3 NAL C23 CAT CONECT C23 4 NAK H7 H8 H9 CONECT CAT 3 NAK NAV NAN CONECT NAV 3 CAT CAR CAU CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H10 H11 H12 CONECT NAM 2 CAR NAN CONECT NAN 2 CAT NAM CONECT CAU 3 CAS NAV CAI CONECT CAI 3 CAU CAH H13 CONECT CAH 3 CAP CAI H14 CONECT H1 1 CAJ CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAI CONECT H14 1 CAH END HET 08K 37 HETNAM 08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a HETNAM 2 08K ][1,3,4]benzotriazepine FORMUL 08K C17 H14 Cl1 N5 RESIDUE 08L 98 CONECT C6 3 O7 C8 N5 CONECT O7 1 C6 CONECT C8 3 C6 C9 H4 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H8 CONECT C13 4 N12 C14 C16 H9 CONECT C14 3 C13 O15 N28 CONECT O15 1 C14 CONECT C16 4 C13 C17 H10 H11 CONECT C17 4 C16 C52 C48 H12 CONECT C52 4 C17 C51 H47 H48 CONECT C51 4 C52 C50 H45 H46 CONECT C50 4 C51 C49 H43 H44 CONECT C49 4 C50 C48 H41 H42 CONECT C48 4 C17 C49 H39 H40 CONECT N28 3 C14 C27 H21 CONECT C27 4 N28 C25 C29 H20 CONECT C25 3 C27 O26 N24 CONECT O26 1 C25 CONECT C29 4 C27 C30 H22 H23 CONECT C30 3 C29 C47 C43 CONECT C47 3 C30 C46 H38 CONECT C43 3 C30 C44 H34 CONECT C46 3 C47 C45 H37 CONECT C44 3 C43 C45 H35 CONECT C45 3 C46 C44 H36 CONECT C21 3 O22 C23 N20 CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C25 C23 H19 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT N5 3 C6 C3 H3 CONECT C3 4 N5 C2 C18 H2 CONECT C2 3 C3 O4 O1 CONECT O4 1 C2 CONECT C18 4 C3 C19 H13 H14 CONECT C19 4 C18 N20 H15 H16 CONECT N20 3 C21 C19 H17 CONECT O1 2 C2 H1 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H47 1 C52 CONECT H48 1 C52 CONECT H45 1 C51 CONECT H46 1 C51 CONECT H43 1 C50 CONECT H44 1 C50 CONECT H41 1 C49 CONECT H42 1 C49 CONECT H39 1 C48 CONECT H40 1 C48 CONECT H21 1 N28 CONECT H20 1 C27 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H38 1 C47 CONECT H34 1 C43 CONECT H37 1 C46 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H3 1 N5 CONECT H2 1 C3 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 N20 CONECT H1 1 O1 CONECT H4 1 C8 CONECT H6 1 C9 END HET 08L 98 HETNAM 08L (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9, HETNAM 2 08L 15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl HETNAM 3 08L }-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic HETNAM 4 08L acid FORMUL 08L C36 H46 N8 O8 RESIDUE 08M 31 CONECT C21 3 O22 C23 OXT CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C23 H19 H2 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H2 1 N24 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 08M 31 HETNAM 08M N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine FORMUL 08M C10 H14 N4 O3 RESIDUE 08P 19 CONECT OAY 2 CAS H1 CONECT CAS 3 OAY OAX CAR CONECT OAX 1 CAS CONECT CAR 3 CAS OAW N CONECT OAW 1 CAR CONECT N 3 CAR CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H2 CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB H3 CONECT H1 1 OAY CONECT H 1 N CONECT HA 1 CA CONECT H2 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 S END HET 08P 19 HETSYN 08P N-oxalyl-D-cysteine HETNAM 08P N-(carboxycarbonyl)-D-cysteine FORMUL 08P C5 H7 N1 O5 S1 RESIDUE 08Q 44 CONECT P 4 OP1 O5' N4 OP3 CONECT OP1 1 P CONECT C8' 4 C7' S H1 H2 CONECT C7' 4 C8' N4 H3 H4 CONECT C5' 4 O5' C4' H5 H6 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT C1' 4 O4' C2' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT N4 3 P C7' H14 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H15 H16 H17 CONECT C6 3 N1 C5 H18 CONECT S 2 C8' H19 CONECT OP3 2 P HOP3 CONECT H1 1 C8' CONECT H2 1 C8' CONECT H3 1 C7' CONECT H4 1 C7' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 N4 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 S xxCONECT HOP3 1 OP3 END HET 08Q 44 HETNAM 08Q 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy HETNAM 2 08Q midine FORMUL 08Q C12 H20 N3 O7 P1 S1 RESIDUE 08R 57 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C2' C4' H10 CONECT C2' 4 C3' N1' H11 H12 CONECT N1' 3 C2' C5' H13 CONECT C5' 4 N1' C4' H15 H16 CONECT C4' 4 C3' C5' O09 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C13 H22 CONECT C13 4 N12 C21 H24 H25 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C27 CONECT C27 4 O22 H26 H27 H28 CONECT C26 3 C21 C25 H29 CONECT C25 3 C26 C24 H30 CONECT C24 3 C25 C23 H31 CONECT C23 3 C22 C24 H32 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 N1' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 N12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C23 END HET 08R 57 HETNAM 08R 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrroli HETNAM 2 08R din-3-yl]methyl}-4-methylpyridin-2-amine FORMUL 08R C21 H30 N4 O2 RESIDUE 08S 54 CONECT C1 4 C21 H11C H12C H13C CONECT C2 4 C21 H21C H22C H23C CONECT C3 3 C5 C12 H3 CONECT C4 3 C6 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 4 C11 C12 H101 H102 CONECT C11 4 C10 N25 H111 H112 CONECT C12 3 C3 C4 C10 CONECT C13 3 C5 C6 S33 CONECT C14 3 C7 C9 F30 CONECT C15 3 C8 C16 C17 CONECT C16 3 C9 C15 S31 CONECT C17 3 C15 C18 CL CONECT C18 3 C17 C22 S31 CONECT C19 3 C21 N23 S32 CONECT C20 3 N24 N26 S32 CONECT C21 4 C1 C2 C19 H21 CONECT C22 3 C18 N25 O27 CONECT N23 2 C19 N24 CONECT N24 2 C20 N23 CONECT N25 3 C11 C22 H25 CONECT N26 3 C20 S33 H26 CONECT O27 1 C22 CONECT O28 1 S33 CONECT O29 1 S33 CONECT F30 1 C14 CONECT S31 2 C16 C18 CONECT S32 2 C19 C20 CONECT S33 4 C13 N26 O28 O29 CONECT CL 1 C17 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21 1 C21 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H25 1 N25 CONECT H26 1 N26 END HET 08S 54 HETNAM 08S 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIA HETNAM 2 08S ZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CAR HETNAM 3 08S BOXAMIDE FORMUL 08S C22 H20 Cl1 F1 N4 O3 S3 RESIDUE 08T 45 CONECT PA 4 O5' O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT BE 4 F1 F2 O3B F3 CONECT C5' 4 O5' C4' H1 H2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT O1A 2 PA H9 CONECT O1B 1 PB CONECT F1 1 BE CONECT C2 3 N1 N3 H10 CONECT O2A 1 PA CONECT O2B 2 PB H11 CONECT F2 1 BE CONECT N3 2 C2 C4 CONECT O3A 2 PA PB CONECT O3B 2 PB BE CONECT F3 1 BE CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H14 CONECT N9 3 C1' C4 C8 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 O1A CONECT H10 1 C2 xxCONECT H11 1 O2B CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C8 END HET 08T 45 HETNAM 08T [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl HETNAM 2 08T )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p HETNAM 3 08T hosphoryl]oxy-tris(fluoranyl)beryllium FORMUL 08T C10 H14 Be1 F3 N5 O10 P2 RESIDUE 08W 43 CONECT O37 1 C36 CONECT C36 3 O37 N38 C33 CONECT N38 3 C36 C40 H1 CONECT C40 4 N38 H2 H3 H4 CONECT C33 3 C36 N32 C34 CONECT N32 2 C33 C30 CONECT C30 3 N32 N29 H5 CONECT C34 3 C33 N29 H6 CONECT N29 3 C30 C34 C6 CONECT C6 3 N29 C7 C5 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C17 C10 CONECT C17 3 C9 O18 N16 CONECT O18 1 C17 CONECT N16 3 C17 N19 C15 CONECT N19 3 N16 S21 H8 CONECT S21 4 N19 O23 C24 O22 CONECT O23 1 S21 CONECT C24 4 S21 H9 H10 H11 CONECT O22 1 S21 CONECT C15 3 N16 O28 N13 CONECT O28 1 C15 CONECT N13 3 C15 C10 H12 CONECT C10 3 C9 N13 C11 CONECT C11 3 C10 C5 H13 CONECT C5 3 C6 C11 C2 CONECT C2 4 C5 F1 F3 F4 CONECT F1 1 C2 CONECT F3 1 C2 CONECT F4 1 C2 CONECT H1 1 N38 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C40 CONECT H5 1 C30 CONECT H6 1 C34 CONECT H7 1 C7 CONECT H8 1 N19 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 N13 CONECT H13 1 C11 END HET 08W 43 HETNAM 08W N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trif HETNAM 2 08W luoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imid HETNAM 3 08W azole-4-carboxamide FORMUL 08W C15 H13 F3 N6 O5 S1 RESIDUE 08X 103 CONECT C26 3 O27 C28 N25 CONECT O27 1 C26 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C04 C08 H107 CONECT C08 3 C07 C09 H108 CONECT C09 4 C08 C10 H109 H209 CONECT C10 4 C09 C11 N32 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N32 3 C30 C10 HN32 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C48 H14 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT C48 4 C14 C49 H148 H248 CONECT C49 4 C48 C50 C54 H49 CONECT C50 4 C49 C51 H150 H250 CONECT C51 4 C50 C52 H151 H251 CONECT C52 4 C51 C53 H152 H252 CONECT C53 4 C52 C54 H153 H253 CONECT C54 4 C49 C53 H154 H254 CONECT C19 3 O20 C18 N21 CONECT O20 1 C19 CONECT C18 4 C19 N17 C36 H18 CONECT N17 3 C15 C18 HN17 CONECT C36 4 C18 C37 H136 H236 CONECT C37 4 C36 C38 H137 H237 CONECT C38 4 C37 N39 H138 H238 CONECT N39 3 C38 C40 HN39 CONECT C40 3 N39 O41 C42 CONECT O41 1 C40 CONECT C42 3 C40 N47 C43 CONECT N47 2 C42 C46 CONECT C46 3 N47 C45 H46 CONECT C45 3 C46 N44 H45 CONECT N44 2 C45 C43 CONECT C43 3 C42 N44 H43 CONECT N25 3 C26 C24 HN25 CONECT C24 4 N25 C33 C23 H24 CONECT C33 3 C24 O34 N35 CONECT O34 1 C33 CONECT C23 4 C24 C22 H123 H223 CONECT C22 4 C23 N21 H122 H222 CONECT N21 3 C19 C22 HN21 CONECT N35 3 C33 H135 H235 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H109 1 C09 CONECT H209 1 C09 CONECT H10 1 C10 CONECT HN32 1 N32 CONECT H107 1 C07 CONECT H108 1 C08 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H148 1 C48 CONECT H248 1 C48 CONECT H49 1 C49 CONECT H150 1 C50 CONECT H250 1 C50 CONECT H151 1 C51 CONECT H251 1 C51 CONECT H152 1 C52 CONECT H252 1 C52 CONECT H153 1 C53 CONECT H253 1 C53 CONECT H154 1 C54 CONECT H254 1 C54 CONECT H18 1 C18 CONECT HN17 1 N17 CONECT H136 1 C36 CONECT H236 1 C36 CONECT H137 1 C37 CONECT H237 1 C37 CONECT H138 1 C38 CONECT H238 1 C38 CONECT HN39 1 N39 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H43 1 C43 CONECT HN25 1 N25 CONECT H24 1 C24 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H122 1 C22 CONECT H222 1 C22 CONECT HN21 1 N21 CONECT H135 1 N35 CONECT H235 1 N35 END HET 08X 103 HETNAM 08X (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pen HETNAM 2 08X taoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcar HETNAM 3 08X bonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16 HETNAM 4 08X -ene-13-carboxamide FORMUL 08X C38 H49 N9 O7 RESIDUE 08Y 83 CONECT O5 1 C15 CONECT C15 3 O5 C16 N3 CONECT C16 4 C15 C18 C22 H1 CONECT C18 4 C16 N4 H2 H3 CONECT N4 3 C18 C27 C17 CONECT C27 4 N4 H5 H6 H7 CONECT C22 3 C16 C21 H8 CONECT C21 3 C22 C24 C17 CONECT C24 3 C21 C30 C26 CONECT C30 3 C24 C32 H9 CONECT C32 3 C30 C31 H10 CONECT C31 3 C32 C28 H11 CONECT C28 3 C31 C26 N5 CONECT C26 3 C24 C28 C25 CONECT C25 3 C26 C23 C29 CONECT C23 4 C25 C17 H12 H13 CONECT C17 4 N4 C21 C23 H14 CONECT C29 3 C25 N5 BR CONECT N5 3 C28 C29 H15 CONECT BR 1 C29 CONECT N3 3 C15 C5 H16 CONECT C5 4 N3 O1 C11 C8 CONECT O1 2 C5 C2 CONECT C11 4 C5 C14 C13 H17 CONECT C14 4 C11 H18 H19 H20 CONECT C13 4 C11 H21 H22 H23 CONECT C8 3 C5 O3 N1 CONECT O3 1 C8 CONECT N1 3 C8 C3 C2 CONECT C3 4 N1 C10 C9 H24 CONECT C10 4 C3 C12 H25 H26 CONECT C12 4 C10 C20 C19 H27 CONECT C20 4 C12 H28 H29 H30 CONECT C19 4 C12 H31 H32 H33 CONECT C9 3 C3 O4 N2 CONECT O4 1 C9 CONECT N2 3 C9 C6 C1 CONECT C6 4 N2 C7 H34 H35 CONECT C7 4 C6 C4 H36 H37 CONECT C4 4 C7 C1 H38 H39 CONECT C1 4 N2 C4 C2 H40 CONECT C2 4 O1 N1 C1 O2 CONECT O2 2 C2 H41 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C22 CONECT H9 1 C30 CONECT H10 1 C32 CONECT H11 1 C31 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C17 CONECT H15 1 N5 CONECT H16 1 N3 CONECT H17 1 C11 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C3 CONECT H25 1 C10 CONECT H26 1 C10 CONECT H27 1 C12 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H38 1 C4 CONECT H39 1 C4 CONECT H40 1 C1 CONECT H41 1 O2 END HET 08Y 83 HETSYN 08Y bromocriptine HETNAM 08Y bromoergocryptine FORMUL 08Y C32 H40 Br1 N5 O5 RESIDUE 08Z 37 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 HN24 HN2A CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 08Z 37 HETNAM 08Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 08Z mino}benzamide FORMUL 08Z C16 H13 N5 O2 S1 RESIDUE 090 42 CONECT OAU 1 CAO CONECT CAO 3 OAU CAP NAN CONECT CAP 3 CAO CAQ CAV CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAX CONECT CAX 3 NAR CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAP CAW HAV CONECT NAN 3 CAO CAM HAN CONECT CAM 3 NAN NAL NAG CONECT NAL 2 CAM CAK CONECT CAK 3 NAL CAJ CAE CONECT CAJ 3 CAK OAT CAI CONECT OAT 2 CAJ CAZ CONECT CAZ 4 OAT HAZ1 HAZ2 HAZ3 CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE NAG NAA CONECT NAG 3 CAM CAF CAH CONECT CAH 3 NAG CAB HAH CONECT CAB 3 CAH NAA HAB CONECT NAA 3 CAF CAB HAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAJ CAC OAS CONECT OAS 2 CAI CAY CONECT CAY 4 OAS HAY1 HAY2 HAY3 CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAA 1 NAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET 090 42 HETSYN 090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5- HETSYN 2 090 YL)NICOTINAMIDE, PIK-90 HETNAM 090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5 HETNAM 2 090 -YL)NICOTINAMIDE FORMUL 090 C18 H16 N5 O3 1+ RESIDUE 091 26 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N1 O1 CONECT C4 4 C1 C8 H1 H2 CONECT C5 4 C1 N2 H3 H4 CONECT C6 3 C2 N1 C9 CONECT C7 3 C2 C10 H5 CONECT N1 3 C3 C6 H6 CONECT O1 1 C3 CONECT C8 4 C4 N2 H7 H8 CONECT N2 3 C5 C8 H9 CONECT C9 3 C6 C11 H11 CONECT C10 3 C7 C11 H12 CONECT C11 3 C9 C10 H13 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 N2 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 END HET 091 26 HETNAM 091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one FORMUL 091 C11 H12 N2 O1 RESIDUE 092 32 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H5 H6 CONECT C13 4 C2 N10 H7 H8 CONECT C7 4 C9 C4 N10 H9 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 O11 H10 H11 H12 CONECT N16 3 C17 C14 H13 CONECT N10 3 C13 C7 H14 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C7 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 N16 CONECT H14 1 N10 END HET 092 32 HETNAM 092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 092 olidine]-5'-carboxylate FORMUL 092 C13 H14 N2 O3 RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN CAV HAU CONECT CAV 4 NAU CAW HAV1 HAV2 CONECT CAW 4 CAV OAX HAW1 HAW2 CONECT OAX 2 CAW HAX CONECT CAF 3 SAN CAB CAG CONECT CAB 3 CAF CL CAC CONECT CL 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ HAE1 HAE2 HAE3 CONECT NAK 3 CAJ CAQ HAK CONECT SAP 2 CAI CAQ CONECT CAQ 3 NAK SAP NAR CONECT NAR 2 CAQ CAS CONECT CAS 3 NAR OAL CAT CONECT OAL 1 CAS CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX 1 OAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAK 1 NAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S HETSYN 2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET HETSYN 3 093 AMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA HETNAM 2 093 ZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 Cl1 N3 O4 S2 RESIDUE 094 52 CONECT F1 1 C1 CONECT C1 3 F1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C23 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 N3 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C11 CONECT N1 3 C8 C9 C12 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C8 C10 N3 CONECT N3 2 C5 C11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL2 CONECT CL2 1 C17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 N4 H201 H202 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 4 C18 C21 H221 H222 CONECT C23 3 C4 F2 C24 CONECT F2 1 C23 CONECT C24 3 C1 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL] HETNAM 2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3 HETNAM 3 094 ,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 Cl2 F2 N4 O1 S1 RESIDUE 095 43 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C19 4 C20 C18 H5 H6 CONECT C23 4 C22 C18 H7 H8 CONECT C4 4 C7 C2 H9 H10 CONECT C13 4 C2 N10 H11 H12 CONECT C20 4 C19 O21 H13 H14 CONECT C22 4 C23 O21 H15 H16 CONECT C7 4 C9 C4 N10 H17 CONECT C18 4 C19 C23 O11 H18 CONECT C2 4 C1 C14 C4 C13 CONECT N16 3 C17 C14 H19 CONECT N10 3 C13 C7 H20 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O21 2 C20 C22 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C7 CONECT H18 1 C18 CONECT H19 1 N16 CONECT H20 1 N10 END HET 095 43 HETNAM 095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospir HETNAM 2 095 o[indole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 095 C17 H20 N2 O4 RESIDUE 096 61 CONECT S 2 C5 C6 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C5 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C23 CONECT N2 2 C11 C12 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT N3 3 C16 C17 C21 CONECT O3 2 C23 HO3 CONECT C4 3 C3 C5 C13 CONECT N4 3 C18 C19 C20 CONECT C5 4 S N1 C4 H5 CONECT C6 4 S C7 H6 H6A CONECT C7 3 N1 O2 C6 CONECT C8 3 N1 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 H11 CONECT C12 3 N2 C8 H12 CONECT C13 3 C4 C14 C22 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N3 C15 H16 H16A CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 N4 C17 H18 H18A CONECT C19 4 N4 H19 H19A H19B CONECT C20 4 N4 C21 H20 H20A CONECT C21 4 N3 C20 H21 H21A CONECT C22 3 C13 C23 H22 CONECT C23 3 C2 O3 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 END HET 096 61 HETNAM 096 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-y HETNAM 2 096 l)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one FORMUL 096 C23 H30 N4 O3 S1 RESIDUE 097 52 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 N3 HO3 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 H111 H112 H113 CONECT N3 3 O3 C12 HN3 CONECT C12 3 N3 O4 C13 CONECT O4 1 C12 CONECT C13 4 C12 O5 C14 H28 CONECT O5 2 C13 HO5 CONECT C14 4 C4 C13 C15 H29 CONECT C15 4 C14 C1 H151 H152 CONECT C1 4 C2 C15 C3 H1 CONECT C3 4 C1 H31 H32 H33 CONECT O1 1 C4 CONECT C7 4 C6 H71 H72 H73 CONECT N2 3 C10 C11 HN2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT H28 1 C13 CONECT H29 1 C14 END HET 097 52 HETSYN 097 MARIMASTAT HETNAM 097 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)prop HETNAM 2 097 yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 097 C15 H29 N3 O5 RESIDUE 098 61 CONECT C5 4 C3 N6 C11 H5 CONECT C7 4 C8 N6 H7 H7A CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C9 H10 H10A CONECT C13 3 C12 C14 C19 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 O18 C19 CONECT C20 3 C11 O21 N22 CONECT C24 4 C26 C23 O25 H24 CONECT C26 4 C24 C27 H26 H26A CONECT C28 3 C27 C29 H28 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 C5 N2 O4 CONECT O4 1 C3 CONECT N6 3 C5 C7 HN6 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C5 C20 C12 H11 CONECT C12 4 C13 C11 H12 H12A CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT O18 2 C17 HO18 CONECT C19 3 C13 C17 H19 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 C24 N22 C32 H23 CONECT O25 2 C24 HO25 CONECT C27 3 C26 C28 C32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C27 C31 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 098 61 HETNAM 098 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxy HETNAM 2 098 benzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1- HETNAM 3 098 yl]-L-aspartamide FORMUL 098 C24 H29 N3 O5 RESIDUE 099 49 CONECT C4 3 C1 C14 H4 CONECT C5 3 C15 C2 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C13 C3 H7 CONECT C8 3 C13 C12 H8 CONECT C10 4 C20 C12 H10 H10A CONECT C13 3 C7 C8 O23 CONECT C15 3 C5 C14 C19 CONECT C17 3 C20 N22 O27 CONECT C20 4 C10 C17 C11 H20 CONECT C1 3 C4 C2 H1 CONECT C2 3 C5 C1 H2 CONECT C3 3 C6 C7 H3 CONECT C9 4 C14 C18 H9 H9A CONECT C11 4 C20 C16 H11 H11A CONECT C12 3 C6 C8 C10 CONECT C14 3 C4 C15 C9 CONECT C16 3 C11 N21 O26 CONECT C18 4 C9 C19 O24 H18 CONECT C19 4 C15 C18 N22 H19 CONECT N21 3 C16 O25 HN21 CONECT N22 3 C17 C19 HN22 CONECT O23 2 C13 HO23 CONECT O24 2 C18 HO24 CONECT O25 2 N21 HO25 CONECT O26 1 C16 CONECT O27 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN22 1 N22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 END HET 099 49 HETNAM 099 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-h HETNAM 2 099 ydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide FORMUL 099 C20 H22 N2 O5 RESIDUE 09A 42 CONECT C22 3 C21 C23 H1 CONECT C5 3 C8 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C23 3 C22 C24 H4 CONECT C8 3 C5 C6 H5 CONECT C3 3 C5 C1 H6 CONECT C20 3 C21 C19 H7 CONECT C24 3 C23 C19 H8 CONECT C6 3 C8 C17 H9 CONECT C1 3 C3 C17 C2 CONECT C19 3 C20 C24 C18 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H10 H11 CONECT C13 4 C2 N10 H12 H13 CONECT C7 4 C9 C4 N10 H14 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H15 H16 CONECT N16 3 C17 C14 H17 CONECT N10 3 C13 C7 H18 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C22 CONECT H2 1 C5 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C20 CONECT H8 1 C24 CONECT H9 1 C6 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C7 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 N16 CONECT H18 1 N10 END HET 09A 42 HETNAM 09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 09A olidine]-5'-carboxylate FORMUL 09A C19 H18 N2 O3 RESIDUE 09B 43 CONECT C4 2 C1 N7 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 C15 H2 CONECT C2 3 C5 C1 H3 CONECT C3 3 C6 C1 H4 CONECT C12 3 C13 C11 H5 CONECT C5 3 C2 C8 H6 CONECT C6 3 C3 C8 H7 CONECT C15 3 C14 C10 H8 CONECT C1 3 C4 C2 C3 CONECT C11 3 C12 C10 C16 CONECT C8 3 C5 C6 C9 CONECT C10 3 C15 C11 N17 CONECT C18 3 C16 N17 O23 CONECT C24 3 C22 O25 O26 CONECT C21 4 C22 C16 H9 H10 CONECT C20 4 C16 N19 H11 H12 CONECT C22 4 C24 C21 N19 H13 CONECT C16 4 C11 C18 C21 C20 CONECT C9 4 C8 O26 H14 H15 CONECT N7 1 C4 CONECT N17 3 C10 C18 H16 CONECT N19 3 C20 C22 H17 CONECT O23 1 C18 CONECT O25 1 C24 CONECT O26 2 C24 C9 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C12 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C15 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N17 CONECT H17 1 N19 END HET 09B 43 HETNAM 09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3, HETNAM 2 09B 3'-pyrrolidine]-5'-carboxylate FORMUL 09B C20 H17 N3 O3 RESIDUE 09C 43 CONECT C1 3 O1 C2 N2 CONECT N1 3 C2 C12 H12 CONECT O1 1 C1 CONECT C2 4 C1 N1 C16 HA CONECT N2 3 C1 C11 H13 CONECT N3 3 C7 C17 H14 CONECT N4 3 C8 C18 H15 CONECT BR1 1 C13 CONECT BR2 1 C14 CONECT C3 3 C5 C13 HAD CONECT C4 3 C6 C14 HAE CONECT C5 3 C3 C19 HAF CONECT C6 3 C4 C20 HAG CONECT C7 3 N3 C15 HAH CONECT C8 3 N4 C16 HAI CONECT C9 3 C13 C17 HAJ CONECT C10 3 C14 C18 HAK CONECT C11 4 N2 C12 H1AL H2AL CONECT C12 4 N1 C11 C15 H16 CONECT C13 3 BR1 C3 C9 CONECT C14 3 BR2 C4 C10 CONECT C15 3 C7 C12 C19 CONECT C16 3 C2 C8 C20 CONECT C17 3 N3 C9 C19 CONECT C18 3 N4 C10 C20 CONECT C19 3 C5 C15 C17 CONECT C20 3 C6 C16 C18 CONECT HA 1 C2 CONECT HAD 1 C3 CONECT HAE 1 C4 CONECT HAF 1 C5 CONECT HAG 1 C6 CONECT HAH 1 C7 CONECT HAI 1 C8 CONECT HAJ 1 C9 CONECT HAK 1 C10 CONECT H1AL 1 C11 CONECT H2AL 1 C11 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N3 CONECT H15 1 N4 CONECT H16 1 C12 END HET 09C 43 HETSYN 09C cis-3,4-dihydrohamacanthin B HETNAM 09C (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one FORMUL 09C C20 H16 Br2 N4 O1 RESIDUE 09D 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C12 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C3 C10 C21 CONECT C9 3 C7 C11 C19 CONECT C10 3 C4 C8 N22 CONECT C11 3 C5 C9 S27 CONECT C12 3 C6 C7 BR2 CONECT C13 3 C21 N22 O24 CONECT C14 3 C20 O25 O26 CONECT C15 4 C18 C19 H8 H9 CONECT C16 4 C20 C21 H10 H11 CONECT C17 4 C21 N23 H12 H13 CONECT C18 4 C15 S27 H14 H15 CONECT C19 4 C9 C15 O26 H16 CONECT C20 4 C14 C16 N23 H17 CONECT C21 4 C8 C13 C16 C17 CONECT N22 3 C10 C13 H18 CONECT N23 3 C17 C20 H19 CONECT O24 1 C13 CONECT O25 1 C14 CONECT O26 2 C14 C19 CONECT S27 2 C11 C18 CONECT BR2 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 N23 CONECT H7 1 C7 END HET 09D 47 HETNAM 09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2 HETNAM 2 09D -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo HETNAM 3 09D xylate FORMUL 09D C21 H19 Br1 N2 O3 S1 RESIDUE 09E 49 CONECT C1 3 C2 C3 C12 CONECT C2 4 C1 C4 C10 C11 CONECT C3 3 C1 C5 H1 CONECT C4 4 C2 C7 H2 H3 CONECT C5 3 C3 C8 H4 CONECT C6 3 C8 C12 H5 CONECT C7 4 C4 C9 N1 H6 CONECT C8 3 C5 C6 H7 CONECT C9 3 C7 O1 O3 CONECT N1 3 C7 C10 H8 CONECT O1 1 C9 CONECT C10 4 C2 N1 H10 H11 CONECT C11 3 C2 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 H12 CONECT C12 3 C1 C6 N2 CONECT C13 4 C14 O3 C17 H13 CONECT C14 4 C13 C15 H14 H15 CONECT O3 2 C9 C13 CONECT C15 4 C14 S1 H16 H17 CONECT S1 4 C15 C16 O4 O5 CONECT C16 3 S1 C17 C21 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 BR1 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 H20 CONECT BR1 1 C19 CONECT O4 1 S1 CONECT O5 1 S1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 END HET 09E 49 HETNAM 09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-y HETNAM 2 09E l (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidi HETNAM 3 09E ne]-5'-carboxylate FORMUL 09E C21 H19 Br1 N2 O5 S1 RESIDUE 09F 46 CONECT C24 2 C18 N25 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C21 4 C20 C22 H5 H6 CONECT C20 4 C21 C19 H7 H8 CONECT C22 4 C21 C23 H9 H10 CONECT C19 4 C20 C18 H11 H12 CONECT C23 4 C22 C18 H13 H14 CONECT C4 4 C7 C2 H15 H16 CONECT C13 4 C2 N10 H17 H18 CONECT C7 4 C9 C4 N10 H19 CONECT C18 4 C24 C19 C23 O11 CONECT C2 4 C1 C14 C4 C13 CONECT N25 1 C24 CONECT N16 3 C17 C14 H20 CONECT N10 3 C13 C7 H21 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C7 CONECT H20 1 N16 CONECT H21 1 N10 END HET 09F 46 HETNAM 09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indol HETNAM 2 09F e-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09F C19 H21 N3 O3 RESIDUE 09G 43 CONECT C25 2 C22 N26 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C23 3 C24 C22 H3 CONECT C3 3 C5 C1 H4 CONECT C24 3 C23 C19 H5 CONECT C6 3 C8 C17 H6 CONECT C20 3 C19 C21 H7 CONECT C22 3 C25 C23 C21 CONECT C1 3 C3 C17 C2 CONECT C19 3 C24 C20 C18 CONECT C17 3 C6 C1 N16 CONECT C21 3 C20 C22 BR2 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H8 H9 CONECT C13 4 C2 N10 H10 H11 CONECT C7 4 C9 C4 N10 H12 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H13 H14 CONECT N26 1 C25 CONECT N16 3 C17 C14 H15 CONECT N10 3 C13 C7 H16 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT BR2 1 C21 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C23 CONECT H4 1 C3 CONECT H5 1 C24 CONECT H6 1 C6 CONECT H7 1 C20 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C7 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 N16 CONECT H16 1 N10 END HET 09G 43 HETNAM 09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[i HETNAM 2 09G ndole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09G C20 H16 Br1 N3 O3 RESIDUE 09H 51 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 C29 CONECT C26 3 C21 C25 H19 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H20 H21 CONECT C29 4 C25 C28 H22 H23 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 END HET 09H 51 HETNAM 09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl) HETNAM 2 09H phenyl]-1,3-thiazole-4-carboxamide FORMUL 09H C22 H22 N4 O2 S1 RESIDUE 09J 54 CONECT C23 4 C24 C22 H1 H2 CONECT C24 4 C23 C22 H3 H4 CONECT C22 4 C23 C24 N5 H5 CONECT N5 3 C22 C21 H6 CONECT C21 3 N5 O2 C11 CONECT O2 1 C21 CONECT C11 3 C21 C10 C12 CONECT C10 3 C11 C9 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C20 C9 CONECT C20 4 C14 H10 H11 H12 CONECT C9 3 C10 C14 C4 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C1 H13 CONECT C3 3 C4 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C7 N3 CONECT C7 4 N4 C8 H14 H15 CONECT C8 4 C7 H16 H17 H18 CONECT N3 3 N4 C1 C2 CONECT C1 3 C5 N3 N1 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N3 N2 C6 CONECT C6 3 C2 C15 C19 CONECT C15 3 C6 CL1 C16 CONECT CL1 1 C15 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C18 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C6 C18 F1 CONECT F1 1 C19 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C22 CONECT H6 1 N5 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 END HET 09J 54 HETNAM 09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydr HETNAM 2 09J o[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4- HETNAM 3 09J methylbenzamide FORMUL 09J C24 H21 Cl1 F1 N5 O2 RESIDUE 09K 37 CONECT C1 4 F1 O1 F2 F3 CONECT F1 1 C1 CONECT N1 3 C9 C10 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT F2 1 C1 CONECT N2 3 N3 C10 HN2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT F3 1 C1 CONECT N3 2 N2 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 3 N1 O2 C8 CONECT C10 3 N1 N2 C12 CONECT C11 3 N3 C12 C13 CONECT C12 3 C10 C11 H12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 END HET 09K 37 HETNAM 09K N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethox HETNAM 2 09K y)phenyl]acetamide FORMUL 09K C15 H14 F3 N3 O2 RESIDUE 09L 55 CONECT CAJ 4 CAK CAI H1 H2 CONECT CAK 4 CAJ CAI H3 H4 CONECT CAI 4 CAJ CAK CAL H5 CONECT CAL 3 CAI OAB NAE CONECT OAB 1 CAL CONECT NAE 3 CAL CAM CAN CONECT CAM 4 NAE CAO H6 H7 CONECT CAO 4 CAM NAF H8 H9 CONECT CAN 4 NAE CAP H10 H11 CONECT CAP 4 CAN NAF H12 H13 CONECT NAF 3 CAO CAP CAQ CONECT CAQ 3 NAF OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAS CAU CONECT CAS 3 CAR CAT H14 CONECT CAU 3 CAR FAA CAX CONECT FAA 1 CAU CONECT CAX 3 CAU CAW H15 CONECT CAW 3 CAX CAT H16 CONECT CAT 3 CAS CAW CAV CONECT CAV 4 CAT CAY H17 H18 CONECT CAY 3 CAV CAZ NAG CONECT CAZ 3 CAY CBB CBA CONECT CBB 3 CAZ CBE H19 CONECT CBE 3 CBB CBF H20 CONECT CBF 3 CBE CBD H21 CONECT CBD 3 CBF CBA H22 CONECT CBA 3 CAZ CBD CBC CONECT CBC 3 CBA OAD NAH CONECT OAD 1 CBC CONECT NAH 3 CBC NAG H23 CONECT NAG 2 CAY NAH CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAS CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 CBB CONECT H20 1 CBE CONECT H21 1 CBF CONECT H22 1 CBD CONECT H23 1 NAH END HET 09L 55 HETSYN 09L Olaparib HETNAM 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}- HETNAM 2 09L 4-fluorobenzyl)phthalazin-1(2H)-one FORMUL 09L C24 H23 F1 N4 O3 RESIDUE 09M 46 CONECT N3 3 C7 C10 O5 CONECT C4 3 C2 C15 C5 CONECT N2 3 C6 C5 H1 CONECT C7 3 N3 C6 O4 CONECT C6 3 N2 C7 C8 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H2 CONECT C8 3 C6 C9 H3 CONECT C16 3 N1 C17 C15 CONECT O7 2 P H4 CONECT P 4 O7 O1 O2 O3 CONECT O1 2 P H5 CONECT O2 1 P CONECT O3 2 P C1 CONECT C1 4 O3 C2 H6 H7 CONECT C2 3 C4 C1 C3 CONECT C3 3 C2 N1 H8 CONECT N1 2 C16 C3 CONECT C17 4 C16 H9 H10 H11 CONECT C15 3 C4 C16 O6 CONECT O6 2 C15 H12 CONECT C5 4 C4 N2 H13 H14 CONECT C14 3 C9 C13 H15 CONECT C12 3 C13 C11 H16 CONECT C11 3 C12 C10 H17 CONECT C10 3 N3 C9 C11 CONECT O5 2 N3 H18 CONECT O4 1 C7 CONECT H1 1 N2 CONECT H2 1 C13 CONECT H3 1 C8 CONECT H4 1 O7 CONECT H5 1 O1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 O6 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O5 END HET 09M 46 HETNAM 09M (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-y HETNAM 2 09M l)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen HETNAM 3 09M phosphate FORMUL 09M C17 H18 N3 O7 P1 RESIDUE 09N 137 CONECT CAR 4 CAQ H1 H2 H3 CONECT CAQ 4 CAR CAP H4 H5 CONECT CAP 4 CAQ CAO H6 H7 CONECT CAO 4 CAP CAN H8 H9 CONECT CAN 4 CAO CAM H10 H11 CONECT CAM 4 CAN CAL H12 H13 CONECT CAL 4 CAM CAK H14 H15 CONECT CAK 4 CAL CAJ H16 H17 CONECT CAJ 4 CAK CAI H18 H19 CONECT CAI 4 CAJ CAH H20 H21 CONECT CAH 4 CAI CAG H22 H23 CONECT CAG 4 CAH CAF H24 H25 CONECT CAF 4 CAG CAE H26 H27 CONECT CAE 4 CAF CAD H28 H29 CONECT CAD 4 CAE OAX CAC H30 CONECT OAX 2 CAD H31 CONECT CAC 4 CAD OAV CAB H32 CONECT OAV 2 CAC H33 CONECT CAB 4 CAC CAA NAS H34 CONECT CAA 4 CAB O1 H35 H36 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H37 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H38 CONECT C6 4 C5 O6 H39 H40 CONECT O6 2 C6 H41 CONECT C4 4 C5 O4 C3 H42 CONECT O4 2 C4 H43 CONECT C3 4 C4 O3 C2 H44 CONECT O3 2 C3 H45 CONECT C2 4 C1 C3 O2 H46 CONECT O2 2 C2 H47 CONECT NAS 3 CAB CAT H48 CONECT CAT 3 NAS OAW CAU CONECT OAW 1 CAT CONECT CAU 4 CAT CAY H49 H50 CONECT CAY 4 CAU CAZ H51 H52 CONECT CAZ 4 CAY CBA H53 H54 CONECT CBA 4 CAZ CBB H55 H56 CONECT CBB 4 CBA CBC H57 H58 CONECT CBC 4 CBB CBD H59 H60 CONECT CBD 4 CBC CBE H61 H62 CONECT CBE 4 CBD CBF H63 H64 CONECT CBF 4 CBE CBG H65 H66 CONECT CBG 3 CBF CBJ H67 CONECT CBJ 3 CBG CBH H68 CONECT CBH 4 CBJ CBI H69 H70 CONECT CBI 3 CBH CBP H71 CONECT CBP 3 CBI CBK H72 CONECT CBK 4 CBP CBL H73 H74 CONECT CBL 4 CBK CBM H75 H76 CONECT CBM 4 CBL CBN H77 H78 CONECT CBN 4 CBM CBO H79 H80 CONECT CBO 4 CBN H81 H82 H83 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 CAG CONECT H25 1 CAG CONECT H26 1 CAF CONECT H27 1 CAF CONECT H28 1 CAE CONECT H29 1 CAE CONECT H30 1 CAD CONECT H31 1 OAX CONECT H32 1 CAC CONECT H33 1 OAV CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 C1 CONECT H38 1 C5 CONECT H39 1 C6 CONECT H40 1 C6 CONECT H41 1 O6 CONECT H42 1 C4 CONECT H43 1 O4 CONECT H44 1 C3 CONECT H45 1 O3 CONECT H46 1 C2 CONECT H47 1 O2 CONECT H48 1 NAS CONECT H49 1 CAU CONECT H50 1 CAU CONECT H51 1 CAY CONECT H52 1 CAY CONECT H53 1 CAZ CONECT H54 1 CAZ CONECT H55 1 CBA CONECT H56 1 CBA CONECT H57 1 CBB CONECT H58 1 CBB CONECT H59 1 CBC CONECT H60 1 CBC CONECT H61 1 CBD CONECT H62 1 CBD CONECT H63 1 CBE CONECT H64 1 CBE CONECT H65 1 CBF CONECT H66 1 CBF CONECT H67 1 CBG CONECT H68 1 CBJ CONECT H69 1 CBH CONECT H70 1 CBH CONECT H71 1 CBI CONECT H72 1 CBP CONECT H73 1 CBK CONECT H74 1 CBK CONECT H75 1 CBL CONECT H76 1 CBL CONECT H77 1 CBM CONECT H78 1 CBM CONECT H79 1 CBN CONECT H80 1 CBN CONECT H81 1 CBO CONECT H82 1 CBO CONECT H83 1 CBO END HET 09N 137 HETSYN 09N C20:2-alpha-galactosylceramide HETNAM 09N (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy) HETNAM 2 09N -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL 09N C44 H83 N1 O9 RESIDUE 09O 28 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 H13 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H14 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H15 CONECT C10 3 C6 C9 H16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C9 CONECT H16 1 C10 END HET 09O 28 HETNAM 09O 1-(pyridin-3-yl)-1,4-diazepane FORMUL 09O C10 H15 N3 RESIDUE 09P 35 CONECT C1 4 N1 C5 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 N2 H9 H10 CONECT N2 3 C4 C5 C9 CONECT C5 4 C1 N2 H11 H12 CONECT C6 3 C7 N3 H13 CONECT C7 3 C6 C8 O1 CONECT C8 3 C7 C9 H14 CONECT C9 3 N2 C8 C10 CONECT C10 3 C9 N3 H15 CONECT N3 2 C6 C10 CONECT O1 2 C7 C11 CONECT C11 4 O1 C12 H16 H17 CONECT C12 4 C11 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 END HET 09P 35 HETNAM 09P 1-(5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09P C12 H19 N3 O1 RESIDUE 09Q 38 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C11 N3 H6 CONECT C8 3 C9 N3 H7 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 C11 H8 CONECT C11 3 C7 C10 N1 CONECT C12 4 C13 N1 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 C13 N2 H13 H14 CONECT C15 4 C16 N2 H15 H16 CONECT C16 4 C15 N1 H17 H18 CONECT N1 3 C11 C12 C16 CONECT N2 3 C14 C15 H19 CONECT N3 2 C7 C8 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 N2 END HET 09Q 38 HETNAM 09Q 1-(5-phenylpyridin-3-yl)-1,4-diazepane FORMUL 09Q C16 H19 N3 RESIDUE 09R 28 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 N1 BR1 CONECT N1 2 C1 C5 CONECT BR1 1 C5 CONECT N2 3 C2 C6 C10 CONECT C6 4 N2 C7 H4 H5 CONECT C7 4 C6 N3 H6 H7 CONECT N3 3 C7 C8 H8 CONECT C8 4 N3 C9 H9 H121 CONECT C9 4 C8 C10 H10 H14 CONECT C10 4 N2 C9 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N3 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H9 1 C8 CONECT H121 1 C8 CONECT H10 1 C9 CONECT H14 1 C9 END HET 09R 28 HETNAM 09R 1-(6-bromopyridin-3-yl)-1,4-diazepane FORMUL 09R C10 H14 Br1 N3 RESIDUE 09S 35 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 BR1 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H13 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H14 CONECT C10 3 C6 C9 O1 CONECT BR1 1 C6 CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 END HET 09S 35 HETNAM 09S 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09S C12 H18 Br1 N3 O1 RESIDUE 09T 34 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 CL8 C2 CONECT N12 2 C13 C11 CONECT C13 3 N12 C20 C14 CONECT C15 3 C17 C16 C14 CONECT C17 3 C15 C19 C18 CONECT C20 3 C13 N10 C19 CONECT CL8 1 C7 CONECT C2 3 C7 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C4 C2 H3 CONECT C9 4 C5 N10 H4 H5 CONECT N10 3 C20 C9 C11 CONECT C11 3 N12 N10 H6 CONECT C19 3 C17 C20 H7 CONECT C18 4 C17 H8 H9 H10 CONECT C16 4 C15 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C14 END HET 09T 34 HETNAM 09T 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole FORMUL 09T C16 H14 Cl2 N2 RESIDUE 09U 16 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 C3 C4 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C2 C3 H6 H7 CONECT C5 4 O1 H8 H9 H10 CONECT O1 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 END HET 09U 16 HETNAM 09U (methoxymethyl)cyclopropane FORMUL 09U C5 H10 O1 RESIDUE 09V 13 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C2 C3 H7 H8 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 END HET 09V 13 HETNAM 09V cyclopropylmethanol FORMUL 09V C4 H8 O1 RESIDUE 09Z 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N10 CONECT C8 3 C7 S9 C11 CONECT S9 2 C5 C8 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C12 O18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H17 CONECT O18 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET 09Z 32 HETNAM 09Z [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin HETNAM 2 09Z -3-yl)methanone FORMUL 09Z C12 H14 N4 O1 S1 RESIDUE 0A0 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H8 CONECT OXT 2 C HXT CONECT CM 4 CA HMC1 HMC2 HMC3 CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 OD2 CONECT HXT 1 OXT END HET 0A0 19 HETNAM 0A0 2-methyl-L-aspartic acid FORMUL 0A0 C5 H9 N1 O4 RESIDUE 0A1 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ CM CONECT CM 4 OH HMC1 HMC2 HMC3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A1 27 HETNAM 0A1 O-methyl-L-tyrosine FORMUL 0A1 C10 H13 N1 O3 RESIDUE 0A2 39 CONECT C01 4 C02 O11 H011 H012 CONECT C02 4 C01 H021 H022 H023 CONECT N03 3 C04 H031 H032 CONECT C04 4 N03 C05 B10 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 H091 H092 CONECT B10 4 C04 O11 O12 OXT CONECT O11 2 C01 B10 CONECT O12 2 B10 C18 CONECT C18 4 O12 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT OXT 2 B10 HXT CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 N09 CONECT H092 1 N09 CONECT HXT 1 OXT CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 0A2 39 HETNAM 0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate( HETNAM 2 0A2 1-) FORMUL 0A2 C9 H24 B1 N2 O3 1- RESIDUE 0A3 44 CONECT OG 2 C8 H17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' H4B CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HA1 HB2 CONECT N19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H5 1 N5 CONECT H4B 1 O4B CONECT H7 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HA1 1 N18 CONECT HB2 1 N18 CONECT H17 1 OG END HET 0A3 44 HETNAM 0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth HETNAM 2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih HETNAM 3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 0A3 C14 H17 N5 O6 S2 RESIDUE 0A4 37 CONECT OG 2 C8 H14 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 OG END HET 0A4 37 HETNAM 0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}- HETNAM 2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic HETNAM 3 0A4 acid FORMUL 0A4 C14 H14 N2 O5 S2 RESIDUE 0A5 14 CONECT C1 4 C4 BR1 H HA CONECT C2 3 O1 C3 OXT CONECT O1 1 C2 CONECT C3 4 C2 C4 H2 H2A CONECT C4 4 C1 C3 H3 H3A CONECT OXT 2 C2 HXT CONECT BR1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT H2 1 C3 CONECT H2A 1 C3 CONECT H3 1 C4 CONECT H3A 1 C4 CONECT HXT 1 OXT END HET 0A5 14 HETNAM 0A5 4-bromobutanoic acid FORMUL 0A5 C4 H7 Br1 O2 RESIDUE 0A6 21 CONECT O01 1 C02 CONECT C02 3 O01 C03 O10 CONECT C03 4 C02 O04 C05 H03 CONECT O04 2 C03 H04 CONECT C05 4 C03 C06 H051 H052 CONECT C06 3 C05 O07 OXT CONECT O07 1 C06 CONECT C08 4 C09 O10 H081 H082 CONECT C09 4 C08 H091 H092 H093 CONECT O10 2 C02 C08 CONECT OXT 2 C06 HOT CONECT H03 1 C03 CONECT H04 1 O04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HOT 1 OXT CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 END HET 0A6 21 HETNAM 0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid FORMUL 0A6 C6 H10 O5 RESIDUE 0A7 21 CONECT O01 1 C11 CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 O09 OXT CONECT O09 1 C08 CONECT C10 4 C04 C11 H101 H102 CONECT C11 3 O01 C10 O12 CONECT O12 2 C11 H12 CONECT OXT 2 C08 HOT CONECT H02 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H06 1 C06 CONECT HOT 1 OXT CONECT H12 1 O12 END HET 0A7 21 HETNAM 0A7 2-(carboxymethyl)benzoic acid FORMUL 0A7 C9 H8 O4 RESIDUE 0A8 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C1 CONECT C1 3 SG O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 H1 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 CL1 H3C1 H3C2 CONECT CL1 1 C3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 0A8 24 HETNAM 0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine FORMUL 0A8 C6 H11 Cl1 N2 O3 S1 RESIDUE 0A9 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A9 26 HETNAM 0A9 methyl L-phenylalaninate FORMUL 0A9 C10 H13 N1 O2 RESIDUE 0AA 22 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O1 2 C C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET 0AA 22 HETNAM 0AA methyl L-valinate FORMUL 0AA C6 H13 N1 O2 RESIDUE 0AB 18 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 3 CB C1 HG2 CONECT O1 2 C C1 CONECT C1 3 CG2 O1 H1 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG2 1 CG2 CONECT H1 1 C1 END HET 0AB 18 HETNAM 0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one FORMUL 0AB C6 H9 N1 O2 RESIDUE 0AC 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C2 HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 C2 CA1 H1C1 H1C2 CONECT C2 4 CA C1 O H2 CONECT O 2 C2 H CONECT CA1 4 C1 C HA11 HA12 CONECT C 3 CA1 O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H2 1 C2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H 1 O CONECT HXT 1 OXT END HET 0AC 33 HETNAM 0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL 0AC C12 H17 N1 O3 RESIDUE 0AD 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C4A H2 CONECT C4A 4 N2 C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 C5A H17 H18 H19 CONECT OP3 2 P H20 xxCONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H17 1 C6A CONECT H18 1 C6A CONECT H19 1 C6A xxCONECT H20 1 OP3 END HET 0AD 46 HETNAM 0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate) FORMUL 0AD C13 H20 N5 O7 P1 RESIDUE 0AF 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 O1 CH2 CONECT O1 2 CZ2 H1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT H1 1 O1 CONECT HH2 1 CH2 END HET 0AF 28 HETNAM 0AF 7-hydroxy-L-tryptophan FORMUL 0AF C11 H12 N2 O3 RESIDUE 0AG 31 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 0AG 31 HETNAM 0AG N-(ethoxycarbonyl)-L-leucine FORMUL 0AG C9 H17 N1 O4 RESIDUE 0AH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O2 HBC1 HBC2 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 CB C1 CONECT C2 4 C1 BR2 H2C1 H2C2 CONECT BR2 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AH 19 HETNAM 0AH O-(bromoacetyl)-L-serine FORMUL 0AH C5 H8 Br1 N1 O4 RESIDUE 0AI 32 CONECT O6 1 C6 CONECT C6 3 O6 C5 O71 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT C5 4 C6 O5 C4 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HA CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT O71 2 C6 H15 CONECT H15 1 O71 END HET 0AI 32 HETNAM 0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid HETNAM 2 0AI uronic acid FORMUL 0AI C9 H15 N1 O7 RESIDUE 0AJ 19 CONECT CA 4 CB HAC1 HAC2 HAC3 CONECT CB 4 CA SG S HB CONECT SG 2 CB CD CONECT CD 4 SG HDC1 HDC2 HDC3 CONECT S 2 CB C1 CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HAC3 1 CA CONECT HB 1 CB CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HDC3 1 CD CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 0AJ 19 HETNAM 0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane FORMUL 0AJ C5 H12 S2 RESIDUE 0AK 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG C1 CONECT C1 4 OD2 C2 H1C1 H1C2 CONECT C2 4 C1 CL H2C1 H2C2 CONECT CL 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AK 22 HETNAM 0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid FORMUL 0AK C6 H10 Cl1 N1 O4 RESIDUE 0AL 33 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 H7 CONECT P 4 O4 O2P O3P O4P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O4P 2 P H4P CONECT OXT 2 C1 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOT 1 OXT CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC 1 O6 CONECT H7 1 O7 xxCONECT H2P 1 O2P xxCONECT H4P 1 O4P END HET 0AL 33 HETNAM 0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL 0AL C7 H15 O10 P1 RESIDUE 0AM 56 CONECT P1 4 O1 O2 O3 O6 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 O4 C3 H5 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H6 CONECT O5 2 C3 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 O4 C4 N1 H7 CONECT N1 3 C5 C6 C16 CONECT C6 3 N1 N2 H11 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C16 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 C9 H26 CONECT S1 2 S2 C11 CONECT S2 2 S1 C14 CONECT C9 4 N3 C10 H12 H13 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 S1 C10 H14 H15 CONECT C12 4 C13 H20 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 S2 C13 H16 H17 CONECT N4 2 C8 C15 CONECT C15 3 N4 N5 H25 CONECT C16 3 N1 C7 N5 CONECT N5 2 C15 C16 CONECT O6 2 P1 H2 CONECT H1 1 O2 CONECT H2 1 O6 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 N3 END HET 0AM 56 HETNAM 0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0AM hydrogen phosphate) FORMUL 0AM C16 H26 N5 O6 P1 S2 RESIDUE 0AO 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 H8 CONECT C2 3 C1 O1 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 HXT CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C4 C8 C12 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HXT 1 C5 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT O1 1 C2 CONECT H8 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C7 END HET 0AO 28 HETNAM 0AO (2S)-2-amino-3-naphthalen-1-ylpropanal FORMUL 0AO C13 H13 N1 O1 RESIDUE 0AP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O11 O21 O31 CONECT O11 1 P1 CONECT O21 2 P1 H11 CONECT O31 2 P1 H12 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H13 CONECT C6 3 N1 C5 H14 CONECT OP3 2 P H15 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4N1 1 N4 CONECT H4N2 1 N4 xxCONECT H10 1 OP2 xxCONECT H11 1 O21 xxCONECT H12 1 O31 CONECT H13 1 C5 CONECT H14 1 C6 xxCONECT H15 1 OP3 END HET 0AP 39 HETNAM 0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) FORMUL 0AP C9 H15 N3 O10 P2 RESIDUE 0AR 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C0B 3 O0C C1B NH2 CONECT O0C 1 C0B CONECT C1B 4 C0B H1B H1BA H1BB CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ C0B HNH2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0AR 31 HETNAM 0AR N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoy HETNAM 2 0AR l]ethanamide FORMUL 0AR C8 H16 N4 O3 RESIDUE 0AS 83 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 C10 H11 H12A CONECT C10 4 C1 C25 C9 C5 CONECT C25 4 C10 H251 H252 H253 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 4 C13 C19 C17 H18 CONECT C19 4 C18 C29 C20 H19 CONECT C29 4 C19 H291 H292 H293 CONECT C20 4 C19 C30 C21 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 C28 C16 CONECT C28 3 C17 O29 O28 CONECT O29 2 C28 HO29 CONECT O28 1 C28 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C27 C8 CONECT C27 4 C14 H271 H272 H273 CONECT C8 4 C9 C14 C26 C7 CONECT C26 4 C8 H261 H262 H263 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 C4 H5 CONECT C4 4 C3 C5 C24 C23 CONECT C24 4 C4 H241 H242 H243 CONECT C23 4 C4 O23 H231 H232 CONECT O23 2 C23 HO23 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO29 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO23 1 O23 END HET 0AS 83 HETSYN 0AS (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en- HETSYN 2 0AS 28-oic acid HETNAM 0AS asiatic acid FORMUL 0AS C30 H48 O5 RESIDUE 0AT 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H15 CONECT O3P 2 P H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 N2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 xxCONECT H15 1 O2P xxCONECT H16 1 O3P END HET 0AT 35 HETNAM 0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra HETNAM 2 0AT nose FORMUL 0AT C8 H16 N1 O9 P1 RESIDUE 0AU 34 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT OXT 2 P H12 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H6 1 C6 CONECT H3 1 N3 xxCONECT H11 1 OP2 xxCONECT H12 1 OXT END HET 0AU 34 HETNAM 0AU 5-iodouridine 5'-(dihydrogen phosphate) FORMUL 0AU C9 H12 I1 N2 O9 P1 RESIDUE 0AV 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H15 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 HA2 CONECT C4' 4 C5' O4' C3' HA CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HB CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' HD CONECT O2' 2 C2' CM CONECT C1' 4 O4' C2' N9 HC CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM 4 O2' HMC1 HMC2 HMC3 CONECT OXT 2 P H16 CONECT H5'1 1 C5' CONECT HA2 1 C5' CONECT HA 1 C4' CONECT HB 1 C3' CONECT HC 1 C1' CONECT H3' 1 O3' CONECT HD 1 C2' CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 xxCONECT H15 1 OP2 xxCONECT H16 1 OXT END HET 0AV 40 HETNAM 0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL 0AV C11 H16 N5 O7 P1 RESIDUE 0AY 37 CONECT N 3 CA H1N H2N CONECT CA 4 N CB B HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA OXT O CONECT OXT 2 B C1 CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 H12 H22 H32 CONECT O 2 B C3 CONECT C3 4 O C5 H13 H23 CONECT C5 4 C3 H15 H25 H35 CONECT H1N 1 N CONECT H2N 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H32 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H35 1 C5 END HET 0AY 37 HETNAM 0AY diethyl [(1R)-1,5-diaminopentyl]boronate FORMUL 0AY C9 H23 B1 N2 O2 RESIDUE 0AZ 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET 0AZ 18 HETNAM 0AZ (4R)-4-hydroxy-D-proline FORMUL 0AZ C5 H9 N1 O3 RESIDUE 0B1 47 CONECT O1 1 C1 CONECT C1 3 O1 N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H5 H6 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H8 CONECT C6 4 C3 C21 C7 H10 CONECT C21 4 C6 C7 H11 H12 CONECT C7 4 C6 C21 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C11 3 C12 C10 H16 CONECT C10 3 C11 C9 C14 CONECT C9 3 C8 C10 H17 CONECT C14 3 C10 C20 C15 CONECT C20 3 C14 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H20 CONECT C16 3 C18 C15 O2 CONECT C15 3 C14 C16 H21 CONECT O2 2 C16 C17 CONECT C17 4 O2 H22 H23 H24 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H8 1 C2 CONECT H10 1 C6 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C7 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C18 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 0B1 47 HETNAM 0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cycloprop HETNAM 2 0B1 yl]-3-methylpyrimidin-4(3H)-one FORMUL 0B1 C21 H21 N3 O2 RESIDUE 0B3 37 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H4 H5 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H6 H7 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H8 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C11 3 C12 C10 H18 CONECT C10 3 C9 C11 H19 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C10 END HET 0B3 37 HETNAM 0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydro HETNAM 2 0B3 pyrimidin-4(3H)-one FORMUL 0B3 C14 H19 N3 O1 RESIDUE 0B4 38 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H5 H6 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H10 H11 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H12 H13 H14 CONECT C7 4 C2 C9 C8 H15 CONECT C9 4 C7 C8 H16 H17 CONECT C8 4 C7 C9 C10 H18 CONECT C10 3 C8 C15 C11 CONECT C15 3 C10 C14 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C10 C12 H23 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0B4 38 HETNAM 0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropy HETNAM 2 0B4 l]-5,6-dihydropyrimidin-4(3H)-one FORMUL 0B4 C15 H19 N3 O1 RESIDUE 0BB 47 CONECT C1 4 N11 C12 H1 H1A CONECT O1 1 C10 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N11 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 C17 CONECT C10 3 O1 N9 N11 CONECT N11 3 C1 C7 C10 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C39 H13 H13A CONECT C17 4 N9 C18 H17 H17A CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 C26 CONECT S21 2 C20 C22 CONECT C22 3 C18 S21 H22 CONECT C23 3 C19 C24 C34 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C34 4 C23 H34 H34A H34B CONECT C39 3 C13 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HO41 1 O41 END HET 0BB 47 HETNAM 0BB 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3- HETNAM 2 0BB dihydro-1H-benzimidazol-1-yl}butanoic acid FORMUL 0BB C21 H20 N2 O3 S1 RESIDUE 0BD 72 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 C H18 CONECT C19 4 C18 C22 H19 H19A CONECT C22 4 C19 C14 C13 H22 CONECT O49 2 C1 HO49 CONECT O55 2 C2 HO55 CONECT C57 4 C4 O61 H57 H57A CONECT O61 2 C57 HO61 CONECT C10 4 O7 O71 C17 H10 CONECT C14 4 C22 H14 H14A H14B CONECT C13 4 C22 H13 H13A H13B CONECT C 4 C18 C12 H HA CONECT C12 4 C C16 C15 H12 CONECT C16 4 C12 H16 H16A H16B CONECT C15 4 C12 H15 H15A H15B CONECT O71 2 C10 C181 CONECT C17 4 C10 C191 O8 H31 CONECT C181 4 O71 C20 C21 H32 CONECT C191 4 C17 C20 O9 H33 CONECT C20 4C181 C191 O10 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT HO49 1 O49 CONECT HO55 1 O55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO61 1 O61 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H 1 C CONECT HA 1 C CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT O8 2 C17 H37 CONECT H31 1 C17 CONECT C21 4C181 H35 O11 H36 CONECT H32 1C181 CONECT O9 2C191 H38 CONECT H33 1C191 CONECT O10 2 C20 H39 CONECT H34 1 C20 CONECT H35 1 C21 CONECT O11 2 C21 H40 CONECT H36 1 C21 CONECT H37 1 O8 CONECT H38 1 O9 CONECT H39 1 O10 CONECT H40 1 O11 END HET 0BD 72 HETSYN 0BD 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside HETNAM 0BD 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranos HETNAM 2 0BD yl-beta-D-glucopyranoside FORMUL 0BD C21 H40 O11 RESIDUE 0BI 87 CONECT N1 3 C3 C50 HN1 CONECT C3 4 N1 C5 C52 H3 CONECT C5 4 C3 C8 H5 H5A CONECT C8 3 C5 C9 C16 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 O18 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C8 C14 H16 CONECT O18 2 C11 C19 CONECT C19 4 O18 C22 H19 H19A CONECT C22 4 C19 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 N31 H28 H28A CONECT N31 3 C28 C33 HN31 CONECT C33 3 N31 C34 C40 CONECT C34 3 C33 C36 H34 CONECT C36 3 C34 C37 C50 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C40 C42 CONECT C40 3 C33 C39 H40 CONECT C42 4 C39 O45 H42 H42A CONECT O45 2 C42 C46 CONECT C46 4 O45 H46 H46A H46B CONECT C50 3 N1 C36 O51 CONECT O51 1 C50 CONECT C52 4 C3 O54 C56 H52 CONECT O54 2 C52 HO54 CONECT C56 4 C52 N59 H56 H56A CONECT N59 3 C56 C61 HN59 CONECT C61 4 N59 C62 C65 C68 CONECT C62 4 C61 C65 H62 H62A CONECT C65 4 C61 C62 H65 H65A CONECT C68 3 C61 C69 C76 CONECT C69 3 C68 C71 H69 CONECT C71 3 C69 C72 C78 CONECT C72 3 C71 C74 H72 CONECT C74 3 C72 C76 H74 CONECT C76 3 C68 C74 H76 CONECT C78 4 C71 C80 C84 H78 CONECT C80 4 C78 H80 H80A H80B CONECT C84 4 C78 H84 H84A H84B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN31 1 N31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H52 1 C52 CONECT HO54 1 O54 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H69 1 C69 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H84B 1 C84 END HET 0BI 87 HETSYN 0BI (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopro HETSYN 2 0BI pylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tri HETSYN 3 0BI cyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hex HETSYN 4 0BI aen-2-one HETNAM 0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]c HETNAM 2 0BI yclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16- HETNAM 3 0BI diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17, HETNAM 4 0BI 19-hexaen-2-one FORMUL 0BI C35 H45 N3 O4 RESIDUE 0BM 67 CONECT S10 4 O11 O12 C13 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT N9 3 S10 C8 HN9 CONECT C8 4 N9 C15 C7 H8 CONECT C15 3 C8 O16 N17 CONECT O16 1 C15 CONECT C7 4 C8 C6 H17 H27 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N17 3 C15 C21 C18 CONECT C21 4 N17 C22 C20 H21 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT C20 4 C21 C19 H120 H220 CONECT C19 4 C20 C18 H119 H219 CONECT C18 4 N17 C19 H118 H218 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H118 1 C18 CONECT H218 1 C18 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 END HET 0BM 67 HETNAM 0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpi HETNAM 2 0BM peridin-4-yl)methyl]-L-prolinamide FORMUL 0BM C22 H34 N6 O4 S1 RESIDUE 0BN 28 CONECT N 3 CA H H2 CONECT CA 4 N C C9 H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT N2 3 C10 H3 H4 CONECT N3 2 C10 H5 CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 4 CA C3 H10 H11 CONECT C10 3 N2 N3 C6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 N3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT HXT 1 OXT CONECT H2 1 N END HET 0BN 28 HETNAM 0BN 4-carbamimidoyl-L-phenylalanine FORMUL 0BN C10 H13 N3 O2 RESIDUE 0BR 50 CONECT CAX 4 OAB H1 H2 H3 CONECT OAB 2 CAX CAV CONECT CAV 3 OAB CAS CAW CONECT CAS 3 CAV CAP H4 CONECT CAP 3 CAS CAR CAN CONECT CAW 3 CAV CAU H5 CONECT CAU 3 CAW CAR H6 CONECT CAR 3 CAP CAU NAD CONECT NAD 2 CAR CAT CONECT CAT 3 NAD CAQ H7 CONECT CAQ 3 CAT CAN H8 CONECT CAN 3 CAP CAQ CAL CONECT CAL 4 CAN OAA CAF H9 CONECT OAA 2 CAL H10 CONECT CAF 4 CAL CAG NAC H11 CONECT CAG 4 CAF CAE H12 H13 CONECT CAE 4 CAG CAI CAH H14 CONECT CAI 4 CAE CAK H15 H16 CONECT CAK 4 CAI NAC H17 H18 CONECT NAC 3 CAF CAK CAJ CONECT CAJ 4 NAC CAH H20 H21 CONECT CAH 4 CAE CAJ CAM H22 CONECT CAM 4 CAH CAO H23 H24 CONECT CAO 4 CAM H25 H26 H27 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAS CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAT CONECT H8 1 CAQ CONECT H9 1 CAL CONECT H10 1 OAA CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAE CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 CAK CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAH CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO END HET 0BR 50 HETNAM 0BR (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-o HETNAM 2 0BR l FORMUL 0BR C20 H26 N2 O2 RESIDUE 0BU 92 CONECT OAA 1 CBP CONECT OAB 1 CBQ CONECT OAC 1 CBR CONECT OAD 2 SCI HOAD CONECT OAE 1 SCI CONECT OAF 1 SCJ CONECT OAG 1 SCJ CONECT OAH 1 SCK CONECT OAI 1 SCK CONECT OAJ 1 SCL CONECT OAK 2 SCL HOAK CONECT OAL 1 SCM CONECT OAM 1 SCM CONECT OAN 1 SCN CONECT OAO 2 SCN HOAO CONECT OAP 1 SCI CONECT OAQ 2 SCJ HOAQ CONECT OAR 2 SCK HOAR CONECT OAS 1 SCL CONECT OAT 2 SCM HOAT CONECT OAU 1 SCN CONECT CAV 3 CAX CAZ HAV CONECT CAW 3 CAY CBA HAW CONECT CAX 3 CAV CBS HAX CONECT CAY 3 CAW CBT HAY CONECT CAZ 3 CAV CBU HAZ CONECT CBA 3 CAW CBV HBA CONECT CBB 3 CBD CBY HBB CONECT CBC 3 CBE CBZ HBC CONECT CBD 3 CBB CCA HBD CONECT CBE 3 CBC CCB HBE CONECT CBF 3 CBS CBU HBF CONECT CBG 3 CBT CBV HBG CONECT CBH 3 CBW CCC HBH CONECT CBI 3 CBX CCD HBI CONECT CBJ 3 CBW CCE HBJ CONECT CBK 3 CBX CCF HBK CONECT NBL 3 CBP CBS HNBL CONECT NBM 3 CBP CBT HNBM CONECT NBN 3 CBQ CBY HNBN CONECT NBO 3 CBR CBZ HNBO CONECT CBP 3 OAA NBL NBM CONECT CBQ 3 OAB NBN CBU CONECT CBR 3 OAC NBO CBV CONECT CBS 3 CAX CBF NBL CONECT CBT 3 CAY CBG NBM CONECT CBU 3 CAZ CBF CBQ CONECT CBV 3 CBA CBG CBR CONECT CBW 3 CBH CBJ SCI CONECT CBX 3 CBI CBK SCJ CONECT CBY 3 CBB NBN CCG CONECT CBZ 3 CBC NBO CCH CONECT CCA 3 CBD CCE SCK CONECT CCB 3 CBE CCF SCL CONECT CCC 3 CBH CCG SCM CONECT CCD 3 CBI CCH SCN CONECT CCE 3 CBJ CCA CCG CONECT CCF 3 CBK CCB CCH CONECT CCG 3 CBY CCC CCE CONECT CCH 3 CBZ CCD CCF CONECT SCI 4 OAD OAE OAP CBW CONECT SCJ 4 OAF OAG OAQ CBX CONECT SCK 4 OAH OAI OAR CCA CONECT SCL 4 OAJ OAK OAS CCB CONECT SCM 4 OAL OAM OAT CCC CONECT SCN 4 OAN OAO OAU CCD CONECT HOAD 1 OAD CONECT HOAK 1 OAK CONECT HOAO 1 OAO CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAT 1 OAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HNBL 1 NBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN CONECT HNBO 1 NBO END HET 0BU 92 HETSYN 0BU NF023 HETNAM 0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]ph HETNAM 2 0BU enyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-tr HETNAM 3 0BU isulfonic acid FORMUL 0BU C35 H26 N4 O21 S6 RESIDUE 0BV 29 CONECT OAA 1 CAB CONECT CAB 3 OAA CAL H1 CONECT CAL 4 CAB CAM H2 H3 CONECT CAM 3 CAL CAO CAK CONECT CAO 3 CAM CAH CAQ CONECT CAH 3 CAO CAD H4 CONECT CAD 3 CAH CAF H5 CONECT CAF 3 CAD CAJ H6 CONECT CAJ 3 CAF CAQ H7 CONECT CAQ 3 CAO CAJ CAP CONECT CAP 3 CAQ CAI CAN CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAC H9 CONECT CAC 3 CAE CAG H10 CONECT CAG 3 CAC CAN H11 CONECT CAN 3 CAP CAG CAK CONECT CAK 3 CAM CAN H12 CONECT H1 1 CAB CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAH CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAC CONECT H11 1 CAG CONECT H12 1 CAK END HET 0BV 29 HETSYN 0BV 9-ethylphenanthrene, oxidized and bound form HETNAM 0BV phenanthren-9-ylacetaldehyde FORMUL 0BV C16 H12 O1 RESIDUE 0BW 53 CONECT CAO 4 CAM NBB H1 H2 CONECT CAM 4 CAO NBA H3 H4 CONECT NBA 3 CAM CAC CAN CONECT CAC 4 NBA H6 H7 H8 CONECT CAN 4 NBA CAP H9 H10 CONECT CAP 4 CAN NBB H11 H12 CONECT NBB 3 CAO CAP CAZ CONECT CAZ 3 NBB CAJ CAY CONECT CAJ 3 CAZ CAI H13 CONECT CAI 3 CAJ CAX H14 CONECT CAX 3 CAI CAU CAL CONECT CAU 3 CAX OAE OAR CONECT OAE 1 CAU CONECT OAR 2 CAU CAA CONECT CAA 4 OAR H15 H16 H17 CONECT CAL 3 CAX CAY H18 CONECT CAY 3 CAZ CAL NAQ CONECT NAQ 3 CAY CAT H19 CONECT CAT 3 NAQ OAD CAW CONECT OAD 1 CAT CONECT CAW 3 CAT CAK CAH CONECT CAK 3 CAW CAV H20 CONECT CAH 3 CAW CAF H21 CONECT CAF 3 CAH CAG H22 CONECT CAG 3 CAF CAV H23 CONECT CAV 3 CAK CAG OAS CONECT OAS 2 CAV CAB CONECT CAB 4 OAS H24 H25 H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAM CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAL CONECT H19 1 NAQ CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAG CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAB END HET 0BW 53 HETNAM 0BW methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin HETNAM 2 0BW -1-yl)benzoate FORMUL 0BW C21 H25 N3 O4 RESIDUE 0BX 37 CONECT C06 3 C11 C05 C07 CONECT C11 3 C06 O22 O23 CONECT C05 3 C06 C10 H1 CONECT C10 3 C05 C09 H2 CONECT C09 3 C10 C08 N01 CONECT C08 3 C09 C07 H3 CONECT C07 3 C06 C08 H4 CONECT N01 3 C09 C12 H5 CONECT C12 3 N01 N03 N02 CONECT N03 2 C12 C15 CONECT C15 3 N03 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 N02 N04 CONECT N02 2 C12 C13 CONECT N04 3 C13 C16 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT O22 2 C11 H14 CONECT O23 1 C11 CONECT H1 1 C05 CONECT H2 1 C10 CONECT H3 1 C08 CONECT H4 1 C07 CONECT H5 1 N01 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 N04 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 O22 END HET 0BX 37 HETNAM 0BX 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid FORMUL 0BX C17 H14 N4 O2 RESIDUE 0BY 37 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 CL2 CONECT O25 1 C11 CONECT O26 2 C11 H13 CONECT CL2 1 C21 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O26 END HET 0BY 37 HETNAM 0BY 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BY ic acid FORMUL 0BY C17 H13 Cl1 N4 O2 RESIDUE 0BZ 37 CONECT F24 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 F24 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0BZ 37 HETNAM 0BZ 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BZ ic acid FORMUL 0BZ C17 H13 F1 N4 O2 RESIDUE 0C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0C 35 HETNAM 0C L-CYTIDINE-5'-MONOPHOSPHATE FORMUL 0C C9 H14 N3 O8 P1 RESIDUE 0C0 47 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C23 C27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O28 O29 CONECT C23 3 C15 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C15 C26 H17 CONECT O28 1 C22 CONECT O29 2 C22 H18 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 O29 END HET 0C0 47 HETNAM 0C0 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic HETNAM 2 0C0 acid FORMUL 0C0 C23 H18 N4 O2 RESIDUE 0C1 54 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C21 CONECT C9 3 C5 C13 C24 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C8 C22 H10 H11 CONECT C22 4 C21 O5 H12 H13 CONECT C23 4 S1 H14 H15 H16 CONECT C24 4 C9 N1 H17 H18 CONECT N1 3 C10 C14 C24 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H19 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C22 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C23 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 N3 CONECT H9 1 N2 END HET 0C1 54 HETNAM 0C1 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2- HETNAM 2 0C1 dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7 HETNAM 3 0C1 -carboxamide FORMUL 0C1 C24 H19 F2 N3 O5 S1 RESIDUE 0C2 57 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C22 CONECT C9 3 C5 C13 C25 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C22 O5 H10 H11 CONECT C22 4 C8 C21 C23 H12 CONECT C23 4 C22 H13 H14 H15 CONECT C24 4 S1 H16 H17 H18 CONECT C25 4 C9 N1 H19 H20 CONECT N1 3 C10 C14 C25 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H21 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C21 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C24 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H9 1 N2 END HET 0C2 57 HETNAM 0C2 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl) HETNAM 2 0C2 -8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[ HETNAM 3 0C2 2,3-e]indole-7-carboxamide FORMUL 0C2 C25 H21 F2 N3 O5 S1 RESIDUE 0C3 40 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 F25 F26 F27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT F25 1 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O23 END HET 0C3 40 HETNAM 0C3 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl) HETNAM 2 0C3 amino]benzoic acid FORMUL 0C3 C18 H13 F3 N4 O2 RESIDUE 0C4 37 CONECT BR2 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 BR2 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0C4 37 HETNAM 0C4 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C4 c acid FORMUL 0C4 C17 H13 Br1 N4 O2 RESIDUE 0C5 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 O25 CONECT C03 3 C02 C04 C06 CONECT C04 3 C03 C05 H1 CONECT C05 3 C04 C08 H2 CONECT C06 3 C03 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 3 C05 C07 N09 CONECT N09 3 C08 C10 H5 CONECT C10 3 N09 N11 N24 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C22 CONECT N13 3 C12 C14 H6 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C14 C18 C20 CONECT C20 2 C19 N21 CONECT N21 1 C20 CONECT C22 3 C12 C23 H11 CONECT C23 3 C22 N24 H12 CONECT N24 2 C10 C23 CONECT O25 2 C02 H13 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 N09 CONECT H6 1 N13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 O25 END HET 0C5 38 HETNAM 0C5 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C5 c acid FORMUL 0C5 C18 H13 N5 O2 RESIDUE 0C6 37 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N25 CONECT C10 3 C09 C12 F11 CONECT C12 3 C10 N13 H6 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N25 CONECT N15 3 C14 C16 H7 CONECT C16 3 N15 C17 C24 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 H10 CONECT O22 1 C20 CONECT C23 3 C19 C24 H11 CONECT C24 3 C16 C23 H12 CONECT N25 2 C09 C14 CONECT F11 1 C10 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C12 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 O21 CONECT H11 1 C23 CONECT H12 1 C24 END HET 0C6 37 HETNAM 0C6 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}am HETNAM 2 0C6 ino)benzoic acid FORMUL 0C6 C17 H12 Cl1 F1 N4 O2 RESIDUE 0C7 39 CONECT CL2 1 C02 CONECT C02 3 CL2 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N26 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 N12 H7 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N26 CONECT N14 3 C13 C15 H8 CONECT C15 3 N14 C16 C25 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 N20 N23 CONECT N20 3 C19 N21 H11 CONECT N21 2 N20 N22 CONECT N22 2 N21 N23 CONECT N23 2 C19 N22 CONECT C24 3 C18 C25 H12 CONECT C25 3 C15 C24 H13 CONECT N26 2 C09 C13 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 END HET 0C7 39 HETNAM 0C7 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl] HETNAM 2 0C7 pyrimidine-2,4-diamine FORMUL 0C7 C17 H13 Cl1 N8 RESIDUE 0C8 41 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 O25 CONECT C15 4 O25 F26 F27 F28 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H13 CONECT O25 2 C14 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT F28 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O24 END HET 0C8 41 HETNAM 0C8 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl HETNAM 2 0C8 )amino]benzoic acid FORMUL 0C8 C18 H13 F3 N4 O3 RESIDUE 0C9 40 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT O25 1 C11 CONECT O26 2 C11 H14 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 O26 END HET 0C9 40 HETNAM 0C9 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benz HETNAM 2 0C9 oic acid FORMUL 0C9 C18 H14 N4 O4 RESIDUE 0CA 74 CONECT C13 3 C14 C18 C35 CONECT C30 3 C31 C32 C29 CONECT C14 3 C13 C11 H1 CONECT C16 3 C21 N15 C17 CONECT C21 4 C16 C38 C39 H2 CONECT C22 3 C23 C25 C20 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 H4 CONECT C25 3 C22 C26 H5 CONECT C26 3 C25 C27 C31 CONECT C27 3 C24 C26 C28 CONECT C11 3 C14 C12 O10 CONECT N9 2 C7 H6 CONECT C2 4 C3 N1 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 4 C3 C5 O10 H13 CONECT C5 4 C4 C6 H14 H15 CONECT C6 4 C5 N1 H16 H17 CONECT C7 3 N9 N1 C8 CONECT C31 3 C30 C26 H19 CONECT C32 3 C30 N33 N34 CONECT N33 2 C32 H20 CONECT N34 3 C32 H21 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C20 4 C22 N15 H25 H26 CONECT N15 3 C16 C20 C19 CONECT C38 4 C21 H27 H28 H29 CONECT C39 4 C21 H30 H31 H32 CONECT C17 3 C16 C18 H33 CONECT C18 3 C13 C17 C19 CONECT C35 3 C13 O36 O37 CONECT O36 2 C35 H34 CONECT O37 1 C35 CONECT C19 3 N15 C18 C12 CONECT C12 3 C11 C19 H35 CONECT O10 2 C11 C4 CONECT N1 3 C2 C6 C7 CONECT C8 4 C7 H37 H38 H39 CONECT H1 1 C14 CONECT H2 1 C21 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H19 1 C31 CONECT H20 1 N33 CONECT H21 1 N34 CONECT H22 1 N34 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C17 CONECT H34 1 O36 CONECT H35 1 C12 CONECT H37 1 C8 CONECT H38 1 C8 CONECT H39 1 C8 CONECT H6 1 N9 END HET 0CA 74 HETNAM 0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)- HETNAM 2 0CA ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-ind HETNAM 3 0CA ole-4-carboxylic acid FORMUL 0CA C31 H35 N5 O3 RESIDUE 0CB 69 CONECT C13 3 C14 C6 H1 CONECT C14 3 C13 C15 H2 CONECT C16 3 C5 C15 H3 CONECT C22 3 C15 N26 N24 CONECT C1 3 C2 C6 H4 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H6 CONECT C5 3 C16 C4 C6 CONECT C6 3 C13 C1 C5 CONECT O36 1 S32 CONECT S32 4 O36 O38 C34 N30 CONECT O38 1 S32 CONECT C34 4 S32 C53 H7 H8 CONECT C53 3 C34 O57 O54 CONECT O57 2 C53 H9 CONECT O54 1 C53 CONECT N30 3 S32 C28 C40 CONECT C28 4 C3 N30 H10 H11 CONECT C15 3 C14 C16 C22 CONECT N26 3 C22 H12 H13 CONECT N24 2 C22 H14 CONECT C40 3 N30 C46 C42 CONECT C46 3 C40 C45 H15 CONECT C45 3 C46 C44 H16 CONECT C44 3 C45 C43 O59 CONECT C43 3 C44 C42 H17 CONECT C42 3 C40 C43 H18 CONECT O59 2 C44 C61 CONECT C61 4 O59 C67 C63 H19 CONECT C67 4 C61 C66 H20 H21 CONECT C66 4 C67 N65 H22 H23 CONECT N65 3 C66 C74 C64 CONECT C74 3 N65 C76 N82 CONECT C76 4 C74 H24 H25 H26 CONECT N82 2 C74 H27 CONECT C64 4 N65 C63 H28 H29 CONECT C63 4 C61 C64 H30 H31 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 O57 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N26 CONECT H13 1 N26 CONECT H14 1 N24 CONECT H15 1 C46 CONECT H16 1 C45 CONECT H17 1 C43 CONECT H18 1 C42 CONECT H19 1 C61 CONECT H20 1 C67 CONECT H21 1 C67 CONECT H22 1 C66 CONECT H23 1 C66 CONECT H24 1 C76 CONECT H25 1 C76 CONECT H26 1 C76 CONECT H27 1 N82 CONECT H28 1 C64 CONECT H29 1 C64 CONECT H30 1 C63 CONECT H31 1 C63 END HET 0CB 69 HETNAM 0CB {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-e HETNAM 2 0CB thanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic HETNAM 3 0CB acid FORMUL 0CB C27 H31 N5 O5 S1 RESIDUE 0CE 62 CONECT C1 3 C2 C12 C19 CONECT N1 2 N2 C6 CONECT O1 1 C14 CONECT C2 3 C1 C3 N4 CONECT N2 3 N1 C7 C8 CONECT O2 2 C22 C26 CONECT C3 3 C2 C4 C10 CONECT N3 2 C13 C14 CONECT C4 3 C3 C5 C11 CONECT N4 3 C2 C15 C18 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C9 CONECT C7 3 N2 C5 H7 CONECT C8 4 N2 H8 H8A H8B CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C3 C9 H10 H10A CONECT C11 3 C4 C12 C14 CONECT C12 3 C1 C11 C13 CONECT C13 3 N3 C12 H13 CONECT C14 3 O1 N3 C11 CONECT C15 4 N4 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 3 N4 C19 C28 CONECT C19 3 C1 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O2 C25 H26 H26A CONECT C27 3 C21 C28 H27 CONECT C28 3 C18 C27 H28 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 0CE 62 HETNAM 0CE 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran HETNAM 2 0CE -2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[ HETNAM 3 0CE 3,4-c]carbazol-4-one FORMUL 0CE C28 H28 N4 O2 RESIDUE 0CG 18 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O14 O15 O29 CONECT O14 1 P13 CONECT O15 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 2 C28 C30 CONECT C30 2 C27 H6 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 END HET 0CG 18 HETNAM 0CG prop-2-yn-1-yl trihydrogen diphosphate FORMUL 0CG C3 H6 O7 P2 RESIDUE 0CH 26 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 4 C30 O33 H10 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0CH 26 HETNAM 0CH 4-hydroxybutyl trihydrogen diphosphate FORMUL 0CH C4 H12 O8 P2 RESIDUE 0CJ 27 CONECT O25 1 C13 CONECT C13 3 O25 C22 C30 CONECT C22 4 C13 H1 H2 H3 CONECT C30 4 C13 C27 H4 H5 CONECT C27 4 C30 C28 H6 H7 CONECT C28 4 C27 O29 H8 H9 CONECT O29 2 C28 P13 CONECT P13 4 O29 O15 O14 O16 CONECT O15 2 P13 H10 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O20 O18 O19 CONECT O20 1 P17 CONECT O18 2 P17 H11 CONECT O19 2 P17 H12 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 xxCONECT H10 1 O15 xxCONECT H11 1 O18 xxCONECT H12 1 O19 END HET 0CJ 27 HETNAM 0CJ 4-oxopentyl trihydrogen diphosphate FORMUL 0CJ C5 H12 O8 P2 RESIDUE 0CK 45 CONECT C7 3 N2 C9 C13 CONECT N2 3 C7 C8 C15 CONECT C8 3 N2 N3 H1 CONECT N3 2 C8 C9 CONECT C9 3 C7 N3 C5 CONECT C10 3 C11 C13 H2 CONECT C11 3 C10 N4 H3 CONECT N4 2 C11 C12 CONECT C12 3 N4 N5 N1 CONECT N5 2 C12 C13 CONECT C13 3 C7 C10 N5 CONECT N1 3 C12 H4 H5 CONECT C14 4 C15 C19 H6 H7 CONECT C15 4 N2 C14 C16 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT C1 3 C2 C6 H17 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 H18 CONECT C4 3 C3 C5 H19 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 H20 CONECT F1 1 C2 CONECT H1 1 C8 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C1 CONECT H18 1 C3 CONECT H19 1 C4 CONECT H20 1 C6 END HET 0CK 45 HETNAM 0CK 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyr HETNAM 2 0CK imidin-2-amine FORMUL 0CK C19 H20 F1 N5 RESIDUE 0CL 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 CL5 H4 H4A CONECT CL5 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 END HET 0CL 11 HETNAM 0CL 1,3-dichloropropane FORMUL 0CL C3 H6 Cl2 RESIDUE 0CM 21 CONECT O12 2 P8 H1 CONECT P8 4 O12 O13 O9 O7 CONECT O13 1 P8 CONECT O9 2 P8 H2 CONECT O7 2 P8 P6 CONECT P6 4 O7 O10 O11 O5 CONECT O10 1 P6 CONECT O11 2 P6 H3 CONECT O5 2 P6 C4 CONECT C4 4 O5 C3 H4 H5 CONECT C3 2 C4 C2 CONECT C2 2 C3 C1 CONECT C1 4 C2 H6 H7 H8 CONECT H1 1 O12 CONECT H2 1 O9 CONECT H3 1 O11 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 END HET 0CM 21 HETNAM 0CM but-2-yn-1-yl trihydrogen diphosphate FORMUL 0CM C4 H8 O7 P2 RESIDUE 0CN 21 CONECT O15 2 P13 H1 CONECT P13 4 O15 O14 O16 O29 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O19 O18 O20 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O20 2 P17 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 3 C28 C30 H6 CONECT C30 2 C27 C13 CONECT C13 3 C30 H10 H11 CONECT H1 1 O15 CONECT H2 1 O18 CONECT H3 1 O20 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H10 1 C13 CONECT H11 1 C13 END HET 0CN 21 HETNAM 0CN buta-2,3-dien-1-yl trihydrogen diphosphate FORMUL 0CN C4 H8 O7 P2 RESIDUE 0CO 76 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 H9 H9A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H19 H19A CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 O21 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C28 C24 H23 CONECT C28 4 C23 O21 H28 H28A CONECT O21 2 C20 C28 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O25 C27 CONECT C26 4 C25 H26 H26A H26B CONECT O25 2 C25 HO25 CONECT C27 4 C25 H27 H27A H27B CONECT C18 4 C13 H18 H18A H18B CONECT C21 4 C20 H21 H21A H21B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 0CO 76 HETNAM 0CO (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methyl HETNAM 2 0CO propyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-di HETNAM 3 0CO ol FORMUL 0CO C28 H44 O4 RESIDUE 0CP 47 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C16 C17 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C14 CONECT N2 3 C17 C18 HN2 CONECT O2 2 C3 C4 CONECT C3 3 C2 O2 C11 CONECT O3 1 C17 CONECT C4 4 O2 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C6 C9 H10 H10A CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C12 C16 C18 H15 CONECT C16 4 N1 C15 H16 H16A CONECT C17 3 N1 N2 O3 CONECT C18 4 N2 C15 H18 H18A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 0CP 47 HETNAM 0CP 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp HETNAM 2 0CP henyl}tetrahydropyrimidin-2(1H)-one FORMUL 0CP C18 H24 N2 O3 RESIDUE 0CR 177 CONECT N1 3 S1 HN1 HN1A CONECT N2 2 N3 C71 CONECT N3 2 N2 N4 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 C47 O11 H46 H71 CONECT C47 4 C46 O01 H47 H721 CONECT C51 4 O03 H51 H51A H51B CONECT C52 4 C60 O12 H52 H73 CONECT C56 4 O09 H56 H56A H56B CONECT C57 4 O07 C70 H57 H57A CONECT C58 4 O02 C71 H58 H58A CONECT C59 4 O06 H59 H59A H59B CONECT C60 4 C52 O04 H60 H74 CONECT O01 2 C04 C47 CONECT O02 2 C05 C58 CONECT O03 2 C32 C51 CONECT O04 2 C11 C60 CONECT O05 2 C12 CT5 CONECT O06 2 C39 C59 CONECT O07 2 C18 C57 CONECT O08 2 C19 CT3 CONECT O09 2 C25 C56 CONECT O10 2 C26 C70 CONECT O11 2 C33 C46 CONECT O12 2 C40 C52 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 N1 C61 O13 O14 CONECT C70 4 C57 O10 H70 H70A CONECT C71 3 N2 C58 C72 CONECT C72 3 C71 N4 H72 CONECT N4 3 N3 C69 C72 CONECT CT5 4 O05 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 2 CO5 HO51 CONECT O52 1 CO5 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O08 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO51 1 O51 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 CONECT H71 1 C46 CONECT H721 1 C47 CONECT H73 1 C52 CONECT H74 1 C60 END HET 0CR 177 HETSYN 0CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 0CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 0CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3 HETSYN 4 0CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta HETSYN 5 0CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4 HETSYN 6 0CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2 HETSYN 7 0CR ,3-triazole-4,1-diyl)}dipropanoic acid HETNAM 0CR MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 0CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 0CR iazol-1-yl)propanoic acid]-cryptophane-A FORMUL 0CR C74 H74 N10 O18 S1 RESIDUE 0CS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 3 CB OD1 OD2 CONECT OD1 1 SG CONECT OD2 2 SG OD3 CONECT OD3 2 OD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 OD3 CONECT HXT 1 OXT END HET 0CS 17 HETNAM 0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE FORMUL 0CS C3 H7 N1 O5 S1 RESIDUE 0CT 14 CONECT NAF 3 CAH NAE H1 CONECT CAH 3 NAF CAC CAI CONECT CAC 3 CAH CAA H2 CONECT CAA 3 CAC CAB H3 CONECT CAB 3 CAA CAD H4 CONECT CAD 3 CAB CAI H5 CONECT CAI 3 CAH CAD NAG CONECT NAG 2 CAI NAE CONECT NAE 2 NAF NAG CONECT H1 1 NAF CONECT H2 1 CAC CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAD END HET 0CT 14 HETNAM 0CT 1H-benzotriazole FORMUL 0CT C6 H5 N3 RESIDUE 0CU 14 CONECT CAK 3 NAG CAJ CAI CONECT NAG 3 CAK NAE H1 CONECT NAE 2 NAG NAF CONECT NAF 2 NAE CAJ CONECT CAJ 3 CAK NAF CAD CONECT CAD 3 CAJ CAH H2 CONECT CAH 3 CAD CLA CAC CONECT CLA 1 CAH CONECT CAC 3 CAH CAI H3 CONECT CAI 3 CAK CAC CLB CONECT CLB 1 CAI CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC END HET 0CU 14 HETNAM 0CU 5,7-dichloro-1H-benzotriazole FORMUL 0CU C6 H3 Cl2 N3 RESIDUE 0CV 44 CONECT C11 3 C8 C16 H11 CONECT C20 3 C15 C16 H20 CONECT C8 3 C11 C10 C7 CONECT C9 3 C7 C13 C12 CONECT C15 3 C20 C10 C23 CONECT C10 3 C8 C15 N14 CONECT C7 3 C8 C9 N1 CONECT C16 3 C11 C20 O21 CONECT C13 3 C9 C19 N18 CONECT C12 3 C9 N17 N14 CONECT C2 4 C3 N1 H21 H22 CONECT C6 4 C5 N1 H62 H61 CONECT C3 4 C2 N4 H32 H31 CONECT C5 4 C6 N4 H51 H52 CONECT C23 4 C15 H233 H232 H231 CONECT C19 4 C13 H193 H191 H192 CONECT C22 4 O21 H221 H223 H222 CONECT N18 2 C13 N17 CONECT N17 3 C12 N18 H17 CONECT N14 2 C10 C12 CONECT N1 3 C7 C2 C6 CONECT N4 3 C3 C5 H1 CONECT O21 2 C16 C22 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H223 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H1 1 N4 END HET 0CV 44 HETNAM 0CV 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3 HETNAM 2 0CV ,4-b]quinoline FORMUL 0CV C17 H21 N5 O1 RESIDUE 0CX 63 CONECT O4 1 C15 CONECT C15 3 O4 C16 C14 CONECT C16 4 C15 C24 C17 H1 CONECT C24 4 C16 H2 H3 H4 CONECT C17 4 C16 O5 C18 H5 CONECT O5 2 C17 H6 CONECT C18 4 C17 C19 H7 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C21 H11 H12 CONECT C21 4 C20 C22 O1 H13 CONECT C22 4 C21 C23 H14 H15 CONECT C23 4 C22 H16 H17 H18 CONECT O1 2 C21 C1 CONECT C14 3 C15 C13 C3 CONECT C13 3 C14 C12 H20 CONECT C12 4 C13 C11 C4 H22 CONECT C11 4 C12 C10 C7 H23 CONECT C10 4 C11 C9 H24 H25 CONECT C9 4 C10 C8 O2 H26 CONECT C8 4 C9 C7 H27 H28 CONECT O2 2 C9 H29 CONECT C7 4 C11 C8 C6 H30 CONECT C6 3 C7 C5 H31 CONECT C5 3 C6 C4 H32 CONECT C4 4 C12 C5 C3 H33 CONECT C3 4 C14 C4 C2 H34 CONECT C2 4 C3 C1 H35 H36 CONECT C1 3 O1 C2 O3 CONECT O3 1 C1 CONECT H1 1 C16 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C17 CONECT H6 1 O5 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H20 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C8 CONECT H28 1 C8 CONECT H29 1 O2 CONECT H30 1 C7 CONECT H31 1 C6 CONECT H32 1 C5 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C2 CONECT H36 1 C2 END HET 0CX 63 HETNAM 0CX (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihy HETNAM 2 0CX droxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b HETNAM 3 0CX -tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7 HETNAM 4 0CX ,15-dione FORMUL 0CX C24 H34 O5 RESIDUE 0CZ 33 CONECT CAM 3 CAI CAS H1 CONECT CAI 3 CAM CAQ H2 CONECT CAQ 3 CAI OAA CAJ CONECT OAA 2 CAQ H3 CONECT CAJ 3 CAQ CAN H4 CONECT CAN 3 CAJ CAS H5 CONECT CAS 3 CAM CAN CAW CONECT CAW 4 CAS CAU CAV CAT CONECT CAU 4 CAW FAD FAE FAC CONECT FAD 1 CAU CONECT FAE 1 CAU CONECT FAC 1 CAU CONECT CAV 4 CAW FAG FAH FAF CONECT FAG 1 CAV CONECT FAH 1 CAV CONECT FAF 1 CAV CONECT CAT 3 CAW CAO CAP CONECT CAO 3 CAT CAK H6 CONECT CAK 3 CAO CAR H7 CONECT CAR 3 CAK OAB CAL CONECT OAB 2 CAR H8 CONECT CAL 3 CAR CAP H9 CONECT CAP 3 CAT CAL H10 CONECT H1 1 CAM CONECT H2 1 CAI CONECT H3 1 OAA CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAO CONECT H7 1 CAK CONECT H8 1 OAB CONECT H9 1 CAL CONECT H10 1 CAP END HET 0CZ 33 HETSYN 0CZ BISPHENOL AF HETNAM 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol FORMUL 0CZ C15 H10 F6 O2 RESIDUE 0D1 28 CONECT CAI 3 CAE CAQ H1 CONECT CAE 3 CAI CAO H2 CONECT CAO 3 CAE OAA CAF CONECT OAA 2 CAO H3 CONECT CAF 3 CAO CAJ H4 CONECT CAJ 3 CAF CAQ H5 CONECT CAQ 3 CAI CAJ CAN CONECT CAN 3 CAQ CAM CAR CONECT CAM 3 CAN CLD CLC CONECT CLD 1 CAM CONECT CLC 1 CAM CONECT CAR 3 CAN CAK CAL CONECT CAK 3 CAR CAG H6 CONECT CAG 3 CAK CAP H7 CONECT CAP 3 CAG OAB CAH CONECT OAB 2 CAP H8 CONECT CAH 3 CAP CAL H9 CONECT CAL 3 CAR CAH H10 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 OAA CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAG CONECT H8 1 OAB CONECT H9 1 CAH CONECT H10 1 CAL END HET 0D1 28 HETNAM 0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol FORMUL 0D1 C14 H10 Cl2 O2 RESIDUE 0D2 40 CONECT O20 1 C19 CONECT C19 3 O20 N16 C18 CONECT N16 3 C19 C15 H1 CONECT C18 4 C19 N17 C21 C5 CONECT N17 3 C18 C15 H2 CONECT C15 3 N16 N17 O14 CONECT O14 1 C15 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H3 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C5 4 C18 N4 C1 C6 CONECT N4 3 C5 C3 H8 CONECT C3 3 N4 O13 N2 CONECT O13 1 C3 CONECT C1 3 C5 O12 N2 CONECT O12 1 C1 CONECT N2 3 C3 C1 H9 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C6 C10 H14 CONECT H1 1 N16 CONECT H2 1 N17 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 N4 CONECT H9 1 N2 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 END HET 0D2 40 HETNAM 0D2 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-t HETNAM 2 0D2 etrone FORMUL 0D2 C18 H14 N4 O4 RESIDUE 0D3 43 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C4 HA2 HA3 CONECT C4 3 CA1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN1 HN2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0D3 43 HETNAM 0D3 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinami HETNAM 2 0D3 de FORMUL 0D3 C15 H21 N3 O3 S1 RESIDUE 0D6 77 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 N CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C11 4 C21 S1 H11 H12 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0D6 77 HETSYN 0D6 APC3328 HETNAM 0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2 HETNAM 2 0D6 ~-(piperazin-1-ylcarbonyl)-L-leucinamide FORMUL 0D6 C28 H40 N4 O4 S1 RESIDUE 0D8 14 CONECT OH 2 C8 H2 CONECT N3 3 CA3 H3 H1 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 CONECT H2 1 OH CONECT H1 1 N3 END HET 0D8 14 HETNAM 0D8 3-aminopropan-1-ol FORMUL 0D8 C3 H9 N1 O1 RESIDUE 0DB 67 CONECT CA 4 CB1 CB2 CH2 HA1 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT CH2 4 CA CA1 HH21 HH22 CONECT CA1 4 CH2 CB11 CB21 C CONECT CB11 4 CA1 CG1 HB13 HB14 CONECT CB21 4 CA1 CG2 HB21 HB22 CONECT CG1 4CB11 CG2 HG11 HG12 CONECT CG2 4CB21 CG1 HG21 HG22 CONECT C 3 CA1 O N CONECT O 1 C CONECT N 3 C CA2 H CONECT CA2 4 N C1 CB HA CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB 4 CA2 CG3 HB2 HB3 CONECT CG3 3 CB CD1 CD2 CONECT CD1 3 CG3 NE1 HD1 CONECT CD2 3 CG3 CE21 CE3 CONECT NE1 3 CD1 CE21 HE11 CONECT CE21 3 CD2 NE1 CZ21 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ21 3CE21 CH21 HZ21 CONECT CZ3 3 CE3 CH21 HZ3 CONECT CH21 3CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA1 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HB13 1CB11 CONECT HB14 1CB11 CONECT HB21 1CB21 CONECT HB22 1CB21 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H 1 N CONECT HA 1 CA2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1CH21 CONECT HXT 1 OXT END HET 0DB 67 HETSYN 0DB CCT HETNAM 0DB N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbony HETNAM 2 0DB l)-L-tryptophan FORMUL 0DB C28 H32 N2 O5 RESIDUE 0DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0DC 34 HETNAM 0DC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL 0DC C9 H14 N3 O7 P1 RESIDUE 0DF 28 CONECT O1 1 C3 CONECT C3 3 O1 N1 N2 CONECT N1 3 C3 C7 C2 CONECT C7 4 N1 H1 H2 H3 CONECT C2 3 N1 C6 C1 CONECT C6 3 C2 C5 H4 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 N3 H5 CONECT N3 2 C4 C1 CONECT C1 3 C2 N3 N2 CONECT N2 3 C3 C1 H6 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H11 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 END HET 0DF 28 HETNAM 0DF 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin- HETNAM 2 0DF 2-one FORMUL 0DF C13 H11 N3 O1 RESIDUE 0DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0DG 37 HETNAM 0DG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL 0DG C10 H14 N5 O7 P1 RESIDUE 0DI 48 CONECT C1 4 N1 C2 H1 H1A CONECT F1 1 C19 CONECT N1 3 C1 C4 C14 CONECT O1 1 C5 CONECT CL1 1 C10 CONECT C2 4 C1 N2 H2 H2A CONECT F2 1 C16 CONECT N2 3 C2 C3 C5 CONECT O2 1 C14 CONECT C3 4 N2 C4 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C3 H4 H4A CONECT C5 3 O1 N2 C6 CONECT C6 4 N3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N1 O2 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 F2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 F1 C18 C20 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET 0DI 48 HETNAM 0DI (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzo HETNAM 2 0DI yl)piperazin-1-yl]propan-1-one FORMUL 0DI C20 H20 Cl1 F2 N3 O2 RESIDUE 0DJ 32 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT N7 3 C4 C8 C10 CONECT C8 3 N7 N9 O11 CONECT N9 3 C5 C8 H3 CONECT C10 4 N7 H4 H5 H6 CONECT O11 1 C8 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H10 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N9 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 N20 END HET 0DJ 32 HETNAM 0DJ 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin- HETNAM 2 0DJ 6-yl)benzamide FORMUL 0DJ C14 H12 N4 O2 RESIDUE 0DN 30 CONECT O4 1 C6 CONECT C6 3 O4 N2 N1 CONECT N2 3 C6 C7 H1 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H2 H3 H4 CONECT C9 3 C8 N1 H5 CONECT N1 3 C6 C9 C4 CONECT C4 4 N1 C3 O1 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT O1 2 C4 C1 CONECT C1 4 C2 O1 C5 H11 CONECT C5 4 C1 F1 H12 H13 CONECT F1 1 C5 CONECT H1 1 N2 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 END HET 0DN 30 HETNAM 0DN 5'-deoxy-5'-fluorothymidine FORMUL 0DN C10 H13 F1 N2 O4 RESIDUE 0DO 92 CONECT C1 3 C2 O1 N CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O1' 2 C2 C1' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C N1 HM2 HM3 CONECT N1 3 CM C21 C6 CONECT C21 4 N1 C3 C7 H2 CONECT C3 4 C21 C4 H31 H32 CONECT C4 4 C3 C5 S H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 3 C21 O N2 CONECT O 1 C7 CONECT N11 2 C22 C61 CONECT C22 3 N11 C31 H23 CONECT C31 3 C22 C41 H3 CONECT C41 3 C31 C51 S CONECT C51 3 C41 C61 H5 CONECT C61 3 N11 C51 H6 CONECT S 4 C4 C41 O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT N2 3 C7 C1'1 HN CONECT C1'1 4 N2 C2'1 C3'1 C4'1 CONECT C2'1 4C1'1 H2'1 H2'2 H2'3 CONECT C3'1 4C1'1 H3'1 H3'2 H3'3 CONECT C4'1 4C1'1 H4'1 H4'2 H4'3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C22 CONECT H3 1 C31 CONECT H5 1 C51 CONECT H6 1 C61 CONECT HN 1 N2 CONECT H2'1 1C2'1 CONECT H2'2 1C2'1 CONECT H2'3 1C2'1 CONECT H3'1 1C3'1 CONECT H3'2 1C3'1 CONECT H3'3 1C3'1 CONECT H4'1 1C4'1 CONECT H4'2 1C4'1 CONECT H4'3 1C4'1 END HET 0DO 92 HETNAM 0DO (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenox HETNAM 2 0DO y)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-y HETNAM 3 0DO lsulfonyl)piperidine-2-carboxamide FORMUL 0DO C35 H46 N4 O6 S1 RESIDUE 0DQ 19 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C27 S30 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 C26 N29 CONECT C31 3 C27 C32 C36 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C34 C36 H29 CONECT C36 3 C31 C35 H30 CONECT H25 1 N25 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H2 1 N25 END HET 0DQ 19 HETNAM 0DQ 4-phenyl-1,2,3-thiadiazol-5-amine FORMUL 0DQ C8 H7 N3 S1 RESIDUE 0DS 68 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C11 C1 C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C6 CB1 HA1 CONECT C6 3 CA1 O2 N2 CONECT O2 1 C6 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3CD11 CZ HE1 CONECT CE2 3CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C6 HN1 HN2 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1CD11 CONECT HD2 1CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0DS 68 HETSYN 0DS ICI U24522 HETNAM 0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 0DS yl}-L-leucyl-L-phenylalaninamide FORMUL 0DS C23 H36 N4 O5 RESIDUE 0DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 0DT 36 HETNAM 0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 0DT C10 H15 N2 O8 P1 RESIDUE 0DU 54 CONECT C10 3 C09 C11 C31 CONECT C13 3 C12 C14 C30 CONECT C15 4 C14 N16 C27 H15 CONECT C17 3 N16 O18 C19 CONECT C20 3 C22 C19 CL1 CONECT C22 3 C20 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 N34 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 4 C04 F06 F07 F08 CONECT F06 1 C05 CONECT F07 1 C05 CONECT F08 1 C05 CONECT C09 3 C10 C04 C32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 4 C13 C15 H14 H14A CONECT N16 3 C15 C17 HN16 CONECT O18 1 C17 CONECT C19 3 C17 C20 C25 CONECT CL1 1 C20 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C19 CL2 CONECT CL2 1 C25 CONECT C27 3 C15 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 3 C13 C31 H30 CONECT C31 3 C10 C30 H31 CONECT C32 3 C09 O33 N34 CONECT O33 1 C32 CONECT N34 3 C02 C32 C35 CONECT C35 4 N34 H35 H35A H35B CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET 0DU 54 HETNAM 0DU N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(triflu HETNAM 2 0DU oromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine FORMUL 0DU C24 H19 Cl2 F3 N2 O4 RESIDUE 0DV 76 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 4 CAQ CAR CAN H4 CONECT CAR 4 CAP H5 H6 H7 CONECT CAN 3 CAP CAF CAM CONECT CAF 3 CAN CAE CAG CONECT CAM 4 CAN CAL H8 H9 CONECT CAL 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAL CAO CAD CONECT CAO 4 CAE H12 H13 H14 CONECT CAD 3 CAE CAC H15 CONECT CAC 3 CAD CAK CAB CONECT CAK 4 CAC CAV CAJ H16 CONECT CAV 4 CAK OBH H17 H18 CONECT OBH 2 CAV H19 CONECT CAJ 4 CAK CAI H20 H21 CONECT CAI 4 CAJ CAB H22 H23 CONECT CAB 4 CAC CAI CAA H24 CONECT CAA 4 CAB CAS CAH H25 CONECT CAS 4 CAA H26 H27 H28 CONECT CAH 4 CAA OAU CAG H29 CONECT OAU 2 CAH H30 CONECT CAG 4 CAF CAH O1 H31 CONECT O1 2 CAG C1 CONECT C1 4 O1 O5 C2 H32 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H33 CONECT C6 4 C5 O6 H34 H35 CONECT O6 2 C6 H36 CONECT C4 4 C5 O4 C3 H37 CONECT O4 2 C4 H38 CONECT C3 4 C4 O3 C2 H39 CONECT O3 2 C3 H40 CONECT C2 4 C1 C3 O2 H41 CONECT O2 2 C2 H42 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAP CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAR CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAD CONECT H16 1 CAK CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 OBH CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAI CONECT H23 1 CAI CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAS CONECT H27 1 CAS CONECT H28 1 CAS CONECT H29 1 CAH CONECT H30 1 OAU CONECT H31 1 CAG CONECT H32 1 C1 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 O6 CONECT H37 1 C4 CONECT H38 1 O4 CONECT H39 1 C3 CONECT H40 1 O3 CONECT H41 1 C2 CONECT H42 1 O2 END HET 0DV 76 HETSYN 0DV Fusicoccin H HETNAM 0DV (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)- HETNAM 2 0DV 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0DV ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-gulopy HETNAM 4 0DV ranoside FORMUL 0DV C26 H42 O8 RESIDUE 0DX 126 CONECT CAA 4 NCA HAA HAAA HAAB CONECT CAB 4 NCB HAB HABA HABB CONECT OAE 1 CBQ CONECT OAF 1 CBR CONECT OAG 1 CBS CONECT OAH 1 CBT CONECT CAI 3 CBP CBU HAI CONECT CAJ 3 CBO CBV HAJ CONECT CAK 4 CAO CAQ HAK HAKA CONECT CAL 4 CAP CAR HAL HALA CONECT CAM 4 CAS CBK HAM HAMA CONECT CAN 4 CAT CBL HAN HANA CONECT CAO 4 CAK NBM HAO HAOA CONECT CAP 4 CAL NBN HAP HAPA CONECT CAQ 4 CAK NCE HAQ HAQA CONECT CAR 4 CAL NCF HAR HARA CONECT CAS 4 CAM NCG HAS HASA CONECT CAT 4 CAN NCH HAT HATA CONECT CAU 4 CBC NCA HAU HAUA CONECT CAV 4 CBD NCA HAV HAVA CONECT CAW 4 CBE NCB HAW HAWA CONECT CAX 4 CBF NCB HAX HAXA CONECT CAY 4 CBG OCC HAY HAYA CONECT CAZ 4 CBH OCC HAZ HAZA CONECT CBA 4 CBI OCD HBA HBAA CONECT CBB 4 CBJ OCD HBB HBBA CONECT CBC 4 CAU NCE HBC HBCA CONECT CBD 4 CAV NCE HBD HBDA CONECT CBE 4 CAW NCF HBE HBEA CONECT CBF 4 CAX NCF HBF HBFA CONECT CBG 4 CAY NCG HBG HBGA CONECT CBH 4 CAZ NCG HBH HBHA CONECT CBI 4 CBA NCH HBI HBIA CONECT CBJ 4 CBB NCH HBJ HBJA CONECT CBK 4 CAM NCI HBK HBKA CONECT CBL 4 CAN NCJ HBL HBLA CONECT NBM 3 CAO CBO HNBM CONECT NBN 3 CAP CBP HNBN CONECT CBO 3 CAJ NBM CBW CONECT CBP 3 CAI NBN CBX CONECT CBQ 3 OAE CBU NCI CONECT CBR 3 OAF CBV NCJ CONECT CBS 3 OAG CBW NCI CONECT CBT 3 OAH CBX NCJ CONECT CBU 3 CAI CBQ CBY CONECT CBV 3 CAJ CBR CBZ CONECT CBW 3 CBO CBS CBY CONECT CBX 3 CBP CBT CBZ CONECT CBY 3 CBU CBW CBZ CONECT CBZ 3 CBV CBX CBY CONECT NCA 3 CAA CAU CAV CONECT NCB 3 CAB CAW CAX CONECT OCC 2 CAY CAZ CONECT OCD 2 CBA CBB CONECT NCE 3 CAQ CBC CBD CONECT NCF 3 CAR CBE CBF CONECT NCG 3 CAS CBG CBH CONECT NCH 3 CAT CBI CBJ CONECT NCI 3 CBK CBQ CBS CONECT NCJ 3 CBL CBR CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN END HET 0DX 126 HETNAM 0DX 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bi HETNAM 2 0DX s[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthrolin HETNAM 3 0DX e-1,3,6,8(2H,7H)-tetrone FORMUL 0DX C44 H66 N10 O6 RESIDUE 0DY 55 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 ND2 CONECT OD1 1 CG1 CONECT ND2 3 CG1 HD24 HD25 CONECT N2 3 C2 CB2 HN1 CONECT CB2 4 N2 CG2 HB11 HB22 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD14 CONECT CE1 3CD11 CZ HC11 CONECT CD21 3 CG2 CE2 HC21 CONECT CE2 3CD21 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD24 1 ND2 CONECT HD25 1 ND2 CONECT HN1 1 N2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HD14 1CD11 CONECT HC11 1 CE1 CONECT HC21 1CD21 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET 0DY 55 HETSYN 0DY HONH-iBM-Asn-NHBn(m-NH2) HETNAM 0DY N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4- HETNAM 2 0DY methylpentanoyl]-L-aspartamide FORMUL 0DY C18 H27 N5 O5 RESIDUE 0E5 23 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C19 O3 CONECT C4 4 C3 H6 H7 H8 CONECT N1 3 C19 H30 H10 CONECT C19 4 C3 N1 C20 H31 CONECT C20 3 C19 O6 OXT CONECT O6 1 C20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H30 1 N1 CONECT H31 1 C19 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT CONECT H10 1 N1 CONECT O3 2 C3 H9 CONECT H9 1 O3 END HET 0E5 23 HETNAM 0E5 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid FORMUL 0E5 C6 H13 N1 O3 RESIDUE 0E6 69 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N3 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C21 3 O21 C31 C11 CONECT O21 1 C21 CONECT C31 4 C21 N3 C41 H3 CONECT N3 3 C C31 HN32 CONECT C41 4 C31 O' H411 H42 CONECT O' 2 C41 C' CONECT C' 4 O' C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 4 C21 CL H11 H12 CONECT CL 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT HN32 1 N3 CONECT H411 1 C41 CONECT H42 1 C41 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H12 1 C11 END HET 0E6 69 HETSYN 0E6 benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone HETNAM 0E6 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-( HETNAM 2 0E6 benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl] HETNAM 3 0E6 amino}methaniminium FORMUL 0E6 C25 H33 Cl1 N5 O5 1+ RESIDUE 0E7 78 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB21 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG2 OG1 HB CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT OG1 2 CB2 HG1 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG1 HBC1 HBC2 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE11 HD12 CONECT CD21 3 CG1 CE21 HD22 CONECT CE11 3CD11 CZ2 HE11 CONECT CE21 3CD21 CZ2 HE21 CONECT CZ2 3CE11 CE21 HZ1 CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HN2 1 N2 CONECT HA4 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD12 1CD11 CONECT HD22 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0E7 78 HETSYN 0E7 BMS-183507 HETNAM 0E7 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-a HETNAM 2 0E7 llothreonyl-L-phenylalaninate FORMUL 0E7 C28 H38 N6 O6 RESIDUE 0E8 84 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 4 O CA C21 HC CONECT O 2 C4 HO CONECT CA 4 C4 N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C21 C31 HN1 CONECT C21 4 C4 N1 H221 H231 CONECT C31 4 N1 C5 H321 H331 CONECT C5 4 C31 O3 CA1 HC1 CONECT O3 2 C5 HO1 CONECT CA1 4 C5 N2 CB1 HA1 CONECT N2 3 CA1 C6 H1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT O11 1 C6 CONECT C6 3 N2 O11 O21 CONECT O21 2 C6 CT1 CONECT CT1 4 O21 C11 C22 C32 CONECT C11 4 CT1 H111 H121 H131 CONECT C22 4 CT1 H211 H222 H232 CONECT C32 4 CT1 H311 H322 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HC 1 C4 CONECT HO 1 O CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N1 CONECT H221 1 C21 CONECT H231 1 C21 CONECT H321 1 C31 CONECT H331 1 C31 CONECT HC1 1 C5 CONECT HO1 1 O3 CONECT HA1 1 CA1 CONECT H1 1 N2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H131 1 C11 CONECT H211 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT H311 1 C32 CONECT H322 1 C32 CONECT H332 1 C32 END HET 0E8 84 HETSYN 0E8 BMS-182193 HETNAM 0E8 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutan HETNAM 2 0E8 e-4,2-diyl]}biscarbamate FORMUL 0E8 C30 H45 N3 O6 RESIDUE 0E9 106 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C11 4 C21 C1A H11 H12 CONECT C21 4 C11 N2 C31 H2 CONECT N2 3 C C21 HN22 CONECT C31 4 C21 O3 C41 H3 CONECT O3 2 C31 HO3 CONECT C41 4 C31 N4 C51 H4 CONECT N4 3 C41 C9 HN42 CONECT C51 4 C41 C1B H511 H52 CONECT C1A 3 C11 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C51 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N1 3 CA1 C12 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 N4 CA1 O4 CONECT O4 1 C9 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT C12 3 N1 O11 O21 CONECT O11 1 C12 CONECT O21 2 C12 C22 CONECT C22 4 O21 C32 H211 H221 CONECT C32 3 C22 C42 C81 CONECT C42 3 C32 C52 H411 CONECT C52 3 C42 C61 H512 CONECT C61 3 C52 C71 H611 CONECT C71 3 C61 C81 H711 CONECT C81 3 C32 C71 H811 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C21 CONECT HN22 1 N2 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H4 1 C41 CONECT HN42 1 N4 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1CG11 CONECT HG15 1CG11 CONECT HG16 1CG11 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H411 1 C42 CONECT H512 1 C52 CONECT H611 1 C61 CONECT H711 1 C71 CONECT H811 1 C81 END HET 0E9 106 HETSYN 0E9 A-74704 HETNAM 0E9 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1- HETNAM 2 0E9 methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-tria HETNAM 3 0E9 zatridec-1-yl]carbamate FORMUL 0E9 C43 H52 N4 O7 RESIDUE 0EA 29 CONECT O1 2 C5 H2 CONECT C5 3 O1 C6 C7 CONECT C6 3 C5 C10 H9 CONECT C7 3 C5 O5 C8 CONECT O5 2 C7 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C6 C9 C11 CONECT C11 4 C10 O8 C12 H13 CONECT O8 2 C11 H14 CONECT C12 4 C11 N6 C14 H15 CONECT N6 3 C12 C13 H16 CONECT C13 4 N6 H18 H19 H20 CONECT C14 3 C12 O3 OXT CONECT O3 1 C14 CONECT H9 1 C6 CONECT H10 1 O5 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C11 CONECT H14 1 O8 CONECT H15 1 C12 CONECT H16 1 N6 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H2 1 O1 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 0EA 29 HETNAM 0EA (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine FORMUL 0EA C10 H13 N1 O5 RESIDUE 0EC 40 CONECT C1 3 N2 N6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N5 N6 CONECT N5 3 C5 HN5 HN5A CONECT N6 2 C1 C5 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 C8A CONECT C9 3 C8 O9 C10 CONECT O9 2 C9 C9A CONECT C10 3 C4 C9 H10 CONECT N11 3 C1 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C8A 4 O8 H8A H8AA H8AB CONECT C9A 4 O9 H9A H9AA H9AB CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT HN5A 1 N5 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H9A 1 C9A CONECT H9AA 1 C9A CONECT H9AB 1 C9A END HET 0EC 40 HETNAM 0EC 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine FORMUL 0EC C14 H19 N5 O2 RESIDUE 0ED 92 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD N1 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 CG CA1 H1 CONECT CA1 4 N1 C CB1 HA CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H2 CONECT CA2 4 N2 C9 CB2 HA3 CONECT C9 3 CA2 O3 N2' CONECT O3 1 C9 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD1 CONECT CD21 3 CG2 CE2 HD2 CONECT CE1 3CD11 CZ HE1 CONECT CE2 3CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H31 H32 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H511 H52 CONECT C61 4 O11 C51 H611 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C9 C2' HN21 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HD1 1CD11 CONECT HD2 1CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H211 1 C21 CONECT H221 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H611 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0ED 92 HETNAM 0ED N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl] HETNAM 2 0ED -L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide FORMUL 0ED C33 H47 N5 O7 RESIDUE 0EF 64 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 H1 CONECT CA2 4 N2 CB2 NHO HA2 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 3 CB2 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA2 C6 HN CONECT C6 3 NHO O4 OXT CONECT O4 1 C6 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET 0EF 64 HETSYN 0EF N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BE HETSYN 2 0EF NZOYL HYDROXYLAMINE HETNAM 0EF N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamin HETNAM 2 0EF o)-2-phenylethyl]-L-prolinamide FORMUL 0EF C22 H32 N4 O6 RESIDUE 0EG 59 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG1 CG2 HB CONECT CG1 4 CB2 HG11 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT B 3 CA2 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0EG 59 HETSYN 0EG N-tert-butyloxycarbonylalanylprolylvaline boronic acid HETNAM 0EG N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxybo HETNAM 2 0EG ranyl)-2-methylpropyl]-L-prolinamide FORMUL 0EG C17 H32 B1 N3 O6 RESIDUE 0EH 34 CONECT OAD 1 CAE CONECT CAE 3 OAD CAF O1 CONECT CAF 4 CAE CAA CAB NAC CONECT CAA 4 CAF H2 H3 H4 CONECT CAB 4 CAF CAO H5 H6 CONECT NAC 3 CAF H7 H8 CONECT CAO 4 CAB CAP H10 H11 CONECT CAP 4 CAO CAQ H12 H13 CONECT CAQ 4 CAP CAR H14 H15 CONECT CAR 4 CAQ CAS H16 H17 CONECT CAS 4 CAR CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT CONECT O1 2 CAE H1 CONECT H1 1 O1 END HET 0EH 34 HETNAM 0EH (2R)-2-amino-2-methylnonanoic acid FORMUL 0EH C10 H21 N1 O2 RESIDUE 0EJ 59 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 CA5 CONECT O16 2 C6 PA6 CONECT O21 2 PA1 HO21 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 CA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O36 2 PA6 HO36 CONECT O41 1 PA1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PB5 HO45 CONECT O46 1 PA6 CONECT O55 2 PB5 HO55 CONECT O65 1 PB5 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT CA5 3 O15 O25 CB5 CONECT PA6 4 O16 O26 O36 O46 CONECT CB5 4 CA5 PB5 HB5 HB5A CONECT PB5 4 O45 O55 O65 CB5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO21 1 O21 xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 xxCONECT HO24 1 O24 xxCONECT HO26 1 O26 xxCONECT HO31 1 O31 xxCONECT HO36 1 O36 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO44 1 O44 xxCONECT HO45 1 O45 xxCONECT HO55 1 O55 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 END HET 0EJ 59 HETNAM 0EJ (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosp HETNAM 2 0EJ honooxy)cyclohexyl]oxy}ethyl)phosphonic acid FORMUL 0EJ C8 H20 O25 P6 RESIDUE 0EK 145 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4CD11 CZ1 HE12 HE13 CONECT CE21 4CD22 CZ1 HE23 HE22 CONECT CZ1 4CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N11 HM1 HM2 CONECT N11 3 CM CB21 C6 CONECT CB21 4 N11 CG21 HB23 HB24 CONECT CG21 4CB21 CD3 CD4 HG2 CONECT CD3 4CG21 HD31 HD32 HD33 CONECT CD4 4CG21 HD41 HD42 HD43 CONECT C6 3 N11 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3CD12 CZ2 HE14 CONECT CE22 3CD23 CZ2 HE25 CONECT CZ2 3CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD23 1CD22 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE13 1CE12 CONECT HE23 1CE21 CONECT HE22 1CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB23 1CB21 CONECT HB24 1CB21 CONECT HG2 1CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1CD12 CONECT HD25 1CD23 CONECT HE14 1CE13 CONECT HE25 1CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EK 145 HETSYN 0EK CP-69,799 HETNAM 0EK 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phe HETNAM 2 0EK nylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4- HETNAM 3 0EK cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L- HETNAM 4 0EK norleucyl-L-phenylalanine FORMUL 0EK C50 H77 N9 O9 2+ RESIDUE 0EL 146 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4CD11 CZ1 HE12 HE13 CONECT CE21 4CD22 CZ1 HE23 HE22 CONECT CZ1 4CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C6 HA21 CONECT CB21 4CA21 CG21 HB23 HB24 CONECT CG21 4CB21 CD3 CD4 HG2 CONECT CD3 4CG21 HD31 HD32 HD33 CONECT CD4 4CG21 HD41 HD42 HD43 CONECT C6 3CA21 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3CD12 CZ2 HE14 CONECT CE22 3CD23 CZ2 HE25 CONECT CZ2 3CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD23 1CD22 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE13 1CE12 CONECT HE23 1CE21 CONECT HE22 1CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1CA21 CONECT HB23 1CB21 CONECT HB24 1CB21 CONECT HG2 1CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1CD12 CONECT HD25 1CD23 CONECT HE14 1CE13 CONECT HE25 1CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EL 146 HETNAM 0EL 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-p HETNAM 2 0EL henylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}- HETNAM 3 0EL 6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-no HETNAM 4 0EL rleucylphenylalanine FORMUL 0EL C51 H78 N8 O9 2+ RESIDUE 0EM 98 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 P HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 HD12 HD13 HD14 CONECT CD22 4 CG2 HD22 HD23 HD24 CONECT P 4 CA2 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C6 HM1 HM2 CONECT C6 3 CM O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 HN2 CONECT CA3 4 N3 CB3 HA11 HA21 CONECT CB3 4 CA3 CG11 CG21 HB CONECT CG11 4 CB3 CD12 HG11 HG12 CONECT CG21 4 CB3 HG21 HG22 HG23 CONECT CD12 4CG11 HD15 HD25 HD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD14 1CD11 CONECT HD22 1CD22 CONECT HD23 1CD22 CONECT HD24 1CD22 xxCONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N3 CONECT HA11 1 CA3 CONECT HA21 1 CA3 CONECT HB 1 CB3 CONECT HG11 1CG11 CONECT HG12 1CG11 CONECT HG21 1CG21 CONECT HG22 1CG21 CONECT HG23 1CG21 CONECT HD15 1CD12 CONECT HD25 1CD12 CONECT HD3 1CD12 END HET 0EM 98 HETSYN 0EM PD-130,328 HETNAM 0EM N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-h HETNAM 2 0EM ydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phospho HETNAM 3 0EM ryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alanin HETNAM 4 0EM amide FORMUL 0EM C32 H52 N6 O7 P1 1+ RESIDUE 0EN 63 CONECT O1 1 C1 CONECT C1 3 O1 C4 N1 CONECT C4 3 C1 C5 O3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 O3 H3 CONECT O3 2 C4 C7 CONECT N1 3 C1 C8 C2 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C14 C12 CONECT C14 4 C11 C15 C16 C17 CONECT C15 4 C14 H6 H7 H8 CONECT C16 4 C14 H9 H10 H11 CONECT C17 4 C14 H12 H13 H14 CONECT C12 3 C11 C13 H15 CONECT C13 3 C8 C12 H16 CONECT C2 4 N1 C3 C18 H17 CONECT C3 3 C2 N2 O2 CONECT N2 3 C3 C23 H18 CONECT C23 4 N2 C24 C25 C26 CONECT C24 4 C23 H19 H20 H21 CONECT C25 4 C23 H22 H23 H24 CONECT C26 4 C23 H25 H26 H27 CONECT O2 1 C3 CONECT C18 3 C2 C19 C22 CONECT C19 3 C18 C20 H28 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 N3 H30 CONECT N3 2 C21 C22 CONECT C22 3 C18 N3 H31 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C2 CONECT H18 1 N2 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C22 END HET 0EN 63 HETNAM 0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl HETNAM 2 0EN ]-N-(4-tert-butylphenyl)furan-2-carboxamide FORMUL 0EN C26 H31 N3 O3 RESIDUE 0EO 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 3 O11 CA1 N1 CONECT O11 1 C4 CONECT CA1 4 C4 CM HA1 HA2 CONECT CM 4 CA1 CH HM HM1 CONECT CH 4 CM OH CA HCH CONECT OH 2 CH HO1 CONECT CA 4 CH N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA2 H1 CONECT CA2 4 N1 CB1 CH1 HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4CD11 CZ1 HE12 HE13 CONECT CE21 4CD21 CZ1 HE23 HE22 CONECT CZ1 4CE11 CE21 HZ2 HZ3 CONECT CH1 4 CA2 OH1 CM1 HH CONECT OH1 2 CH1 HO CONECT CM1 4 CH1 C5 HM11 HM2 CONECT C5 3 CM1 O N2 CONECT O 1 C5 CONECT N2 3 C5 CA3 H2 CONECT CA3 4 N2 C6 CB2 HA4 CONECT C6 3 CA3 O3 OXT CONECT O3 1 C6 CONECT CB2 4 CA3 CG2 HB22 HB32 CONECT CG2 4 CB2 CD12 CD22 HG1 CONECT CD12 4 CG2 HD11 HD14 HD15 CONECT CD22 4 CG2 HD21 HD24 HD25 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH 1 CH CONECT HO1 1 OH CONECT HM1 1 CM CONECT HA2 1 CA1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD23 1CD21 CONECT HD22 1CD21 CONECT HE12 1CE11 CONECT HE13 1CE11 CONECT HE23 1CE21 CONECT HE22 1CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH1 CONECT HO 1 OH1 CONECT HM11 1 CM1 CONECT HM2 1 CM1 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG2 CONECT HD11 1CD12 CONECT HD14 1CD12 CONECT HD15 1CD12 CONECT HD21 1CD22 CONECT HD24 1CD22 CONECT HD25 1CD22 CONECT HXT 1 OXT END HET 0EO 100 HETSYN 0EO PD125754 HETNAM 0EO (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylp HETNAM 2 0EO ropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexano HETNAM 3 0EO yl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoi HETNAM 4 0EO c acid FORMUL 0EO C34 H55 N3 O8 RESIDUE 0ET 118 CONECT S1 2 C2 CP CONECT C2 4 S1 C3 H1 H2 CONECT C3 4 C2 N4 H3 H4 CONECT N4 3 C3 C5 H5 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C9 H10 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT CP 4 S1 C1M H11 H12 CONECT C10 4 C9 O10 C11 H13 CONECT O10 2 C10 H14 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H15 H16 CONECT C13 4 C11 H17 H18 H19 CONECT C14 4 C11 H20 H21 H22 CONECT N1A 2 C2A C6A CONECT O1A 2 P1A H23 CONECT P1A 4 O1A O2A O3A O5X CONECT C1M 4 CP O1M C2M H24 CONECT O1M 2 C1M H25 CONECT C1X 4 C2X O4X N9A H26 CONECT C2A 3 N1A N3A H27 CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 4 C1M C3M H28 H29 CONECT C2X 4 C1X O2X C3X H30 CONECT O2X 2 C2X H31 CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H32 H33 CONECT C3X 4 C2X O3X C4X H34 CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A H35 CONECT C4M 4 C3M C5M H36 H57 CONECT C4X 4 C3X O4X C5X H37 CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5M 4 C4M C6M H38 H58 CONECT C5X 4 C4X O5X H39 H40 CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H41 H42 CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H43 H44 CONECT N7A 2 C5A C8A CONECT O7A 2 P3X H45 CONECT C7M 4 C6M C8M H46 H47 CONECT C8A 3 N7A N9A H48 CONECT O8A 1 P3X CONECT C8M 4 C7M C9M H49 H50 CONECT N9A 3 C1X C4A C8A CONECT O9A 2 P3X H51 CONECT C9M 4 C8M CAM H52 H53 CONECT CAM 4 C9M H54 H55 H56 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 N4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 N8 CONECT H11 1 CP CONECT H12 1 CP CONECT H13 1 C10 CONECT H14 1 O10 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C14 xxCONECT H23 1 O1A CONECT H24 1 C1M CONECT H25 1 O1M CONECT H26 1 C1X CONECT H27 1 C2A CONECT H28 1 C2M CONECT H29 1 C2M CONECT H30 1 C2X CONECT H31 1 O2X CONECT H32 1 C3M CONECT H33 1 C3M CONECT H34 1 C3X xxCONECT H35 1 O4A CONECT H36 1 C4M CONECT H37 1 C4X CONECT H38 1 C5M CONECT H39 1 C5X CONECT H40 1 C5X CONECT H41 1 N6A CONECT H42 1 N6A CONECT H43 1 C6M CONECT H44 1 C6M xxCONECT H45 1 O7A CONECT H46 1 C7M CONECT H47 1 C7M CONECT H48 1 C8A CONECT H49 1 C8M CONECT H50 1 C8M xxCONECT H51 1 O9A CONECT H52 1 C9M CONECT H53 1 C9M CONECT H54 1 CAM CONECT H55 1 CAM CONECT H56 1 CAM CONECT H57 1 C4M CONECT H58 1 C5M END HET 0ET 118 HETSYN 0ET undecan-2-one-CoA HETNAM 0ET [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0ET phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0ET -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0ET idene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]p HETNAM 5 0ET ropyl]amino]butyl] hydrogen phosphate FORMUL 0ET C32 H58 N7 O17 P3 S1 RESIDUE 0EU 72 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 2 C6 C8 CONECT C8 3 S7 N9 C14 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C35 HN11 CONECT C14 3 C1 C8 C15 CONECT C15 3 C14 N15 O15 CONECT N15 3 C15 C16 C18 CONECT O15 1 C15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C20 H17 H17A CONECT C18 4 N15 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C17 C19 N20 H20 CONECT N20 3 C20 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 N20 C25 H24 H24A CONECT C25 4 C23 C24 C26 C28 CONECT C26 3 C25 O26 O27 CONECT O26 1 C26 CONECT O27 2 C26 C29 CONECT C28 4 C25 C29 H28 H28A CONECT C29 4 O27 C28 C30 C31 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C35 4 N11 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0EU 72 HETNAM 0EU 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5] HETNAM 2 0EU dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl] HETNAM 3 0EU -3-ethylurea FORMUL 0EU C27 H36 N4 O4 S1 RESIDUE 0EV 65 CONECT C1 4 N1 H1 H2 C14 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 C20 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT C14 4 C1 C15 C19 H4 CONECT C15 4 C14 C16 H13 H17 CONECT C16 4 C15 C17 H18 H19 CONECT C17 4 C16 C18 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C14 C18 H24 H25 CONECT C20 4 C13 C21 H26 H27 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C24 C26 H31 CONECT C26 3 C21 C25 H32 CONECT H4 1 C14 CONECT H13 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C26 END HET 0EV 65 HETNAM 0EV 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl) HETNAM 2 0EV amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EV C26 H32 N6 O1 RESIDUE 0EX 61 CONECT N1 3 C3 C17 H1 CONECT C3 3 N1 C2 C16 CONECT C2 3 C3 C4 H2 CONECT C4 3 C2 C5 C19 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 C7 C16 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 N2 H5 H6 CONECT N2 3 C8 C9 H7 CONECT C9 4 N2 C10 H9 H10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C3 C6 N3 CONECT N3 2 C16 C17 CONECT C17 3 N1 N3 N4 CONECT N4 3 C17 C1 H17 CONECT C1 4 N4 H18 H19 C20 CONECT N5 2 C5 C18 CONECT C18 3 N5 N6 N7 CONECT N6 3 C18 H21 H22 CONECT N7 3 C18 C19 H23 CONECT C19 3 C4 N7 O1 CONECT O1 1 C19 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 N2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N4 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 N7 CONECT C20 4 C1 C21 H8 H16 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C24 C26 H26 CONECT C26 3 C21 C25 H27 CONECT H8 1 C20 CONECT H16 1 C20 CONECT H20 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C26 END HET 0EX 61 HETNAM 0EX 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amin HETNAM 2 0EX o]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EX C26 H27 N7 O1 RESIDUE 0EY 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT C7 4 C8 N1 H3 H4 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H5 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H6 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H7 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C1' C3' O2' H14 CONECT O2' 2 C2' H15 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 C1' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O5' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' END HET 0EY 38 HETNAM 0EY 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0EY methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0EY C12 H15 N5 O6 RESIDUE 0EZ 91 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OXT CM HC CONECT OXT 2 C4 HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM2 HM3 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 OH CONECT OH 2 CZ1 C8 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG11 CG2 HB CONECT CG11 4 CB2 CD12 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT CD12 4CG11 HD12 HD13 HD14 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG12 1CG11 CONECT HG13 1CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1CD12 CONECT HD13 1CD12 CONECT HD14 1CD12 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 END HET 0EZ 91 HETNAM 0EZ tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[ HETNAM 2 0EZ (1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[ HETNAM 3 0EZ 11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]c HETNAM 4 0EZ arbamate FORMUL 0EZ C33 H48 N4 O6 RESIDUE 0F0 66 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 C09 CONECT N08 2 C07 C12 CONECT C09 3 C07 C10 H5 CONECT C10 3 C09 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N08 N11 N13 CONECT N13 3 C12 C14 H7 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C19 H9 CONECT C17 3 C14 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 N29 CONECT C28 3 C23 C27 H16 CONECT N29 3 C27 C30 H17 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C32 C34 H20 H30 CONECT C34 4 C33 N35 H21 H22 CONECT N35 3 C34 C36 C37 CONECT C36 4 N35 H24 H25 H26 CONECT C37 4 N35 H27 H28 H29 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 N29 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C33 END HET 0F0 66 HETNAM 0F0 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin- HETNAM 2 0F0 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide FORMUL 0F0 C28 H29 N7 O2 RESIDUE 0F1 18 CONECT CL1 1 C2 CONECT C2 3 CL1 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 C8 CONECT C8 3 C5 CL2 C7 CONECT CL2 1 C8 CONECT S 2 C4 C7 CONECT C7 3 C8 S C9 CONECT C9 3 C7 O1 O2 CONECT O1 2 C9 H4 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 O1 END HET 0F1 18 HETNAM 0F1 3,6-dichloro-1-benzothiophene-2-carboxylic acid FORMUL 0F1 C9 H4 Cl2 O2 S1 RESIDUE 0F2 62 CONECT CAN 4 CAO NAM H1 H2 CONECT CAO 4 CAN OAP H3 H4 CONECT OAP 2 CAO CAQ CONECT CAQ 4 OAP CAR H5 H6 CONECT CAR 4 CAQ NAM H7 H8 CONECT NAM 3 CAN CAR CAL CONECT CAL 4 NAM CAK H10 H11 CONECT CAK 4 CAL OAJ H12 H13 CONECT OAJ 2 CAK CAD CONECT CAD 3 OAJ CAA CAE CONECT CAA 3 CAD CAB H14 CONECT CAB 3 CAA CAS CAC CONECT CAS 4 CAB CBB CBC OBF CONECT CBB 4 CAS CBD H15 H16 CONECT CBD 4 CBB H17 H18 H19 CONECT CBC 4 CAS CBE H20 H21 CONECT CBE 4 CBC H22 H23 H24 CONECT OBF 2 CAS H25 CONECT CAC 3 CAB CAF H26 CONECT CAF 3 CAC NAG CAE CONECT NAG 3 CAF CAH H27 CONECT CAE 3 CAD CAF CAI CONECT CAI 3 CAE CAH H28 CONECT CAH 3 NAG CAI CAT CONECT CAT 3 CAH CAW NAU CONECT CAW 3 CAT S1 CAX CONECT S1 3 CAW CAZ H9 CONECT CAZ 3 S1 CAY H29 CONECT CAY 3 CAZ CAX H30 CONECT CAX 3 CAW CAY NAV CONECT NAV 2 CAX NAU CONECT NAU 2 CAT NAV CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAR CONECT H8 1 CAR CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAA CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CBD CONECT H18 1 CBD CONECT H19 1 CBD CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 OBF CONECT H26 1 CAC CONECT H27 1 NAG CONECT H28 1 CAI CONECT H29 1 CAZ CONECT H30 1 CAY CONECT H9 1 S1 END HET 0F2 62 HETNAM 0F2 3-{4-[2-(morpholin-4-yl)ethoxy]-2-(4lambda~4~-thieno[3, HETNAM 2 0F2 2-c]pyrazol-3-yl)-1H-indol-6-yl}pentan-3-ol FORMUL 0F2 C24 H30 N4 O3 S1 RESIDUE 0F3 24 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 S2 H7 CONECT S2 4 N2 O3 O4 N3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H8 H9 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 N2 CONECT H8 1 N3 CONECT H9 1 N3 END HET 0F3 24 HETNAM 0F3 4-(sulfamoylamino)benzenesulfonamide FORMUL 0F3 C6 H9 N3 O4 S2 RESIDUE 0F4 57 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C38 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C38 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 C15 C37 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 C37 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C36 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 C36 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C23 C26 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N34 H33 CONECT N34 3 C30 C33 HN34 CONECT C36 3 C20 C24 H36 CONECT C37 3 C14 C18 H37 CONECT C38 3 C5 C9 H38 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN34 1 N34 END HET 0F4 57 HETNAM 0F4 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dih HETNAM 2 0F4 ydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl) HETNAM 3 0F4 phenyl]urea FORMUL 0F4 C27 H20 F3 N5 O2 RESIDUE 0F5 51 CONECT C10 3 C12 C08 H10 CONECT C13 4 C14 C12 H13 H13A CONECT C15 3 O19 N16 C14 CONECT C17 3 N16 O20 S18 CONECT C21 4 C22 C26 N28 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C24 4 C23 N27 C25 H24 CONECT C26 4 C21 C25 H26 H26A CONECT O19 1 C15 CONECT N16 3 C15 C17 HN16 CONECT O20 1 C17 CONECT S18 3 C17 C14 HS18 CONECT C14 3 C13 C15 S18 CONECT C12 3 C10 C13 C11 CONECT C11 3 C12 C07 H11 CONECT C08 3 C10 C09 H08 CONECT C09 3 C08 C07 H09 CONECT C07 3 C11 C09 C03 CONECT C03 3 C07 N02 C01 CONECT N02 2 C03 C04 CONECT C01 3 C03 N05 H01 CONECT N05 2 C01 C06 CONECT C06 3 N05 C04 H06 CONECT C04 3 N02 C06 N28 CONECT N28 3 C21 C04 HN28 CONECT C23 4 C22 C24 H23 H23A CONECT N27 3 C24 HN27 HN2A CONECT C25 4 C24 C26 H25 H25A CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN16 1 N16 CONECT H11 1 C11 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H01 1 C01 CONECT H06 1 C06 CONECT HN28 1 N28 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HS18 1 S18 END HET 0F5 51 HETNAM 0F5 5-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}be HETNAM 2 0F5 nzyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione FORMUL 0F5 C20 H23 N5 O2 S1 RESIDUE 0F7 72 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD14 HD15 HD16 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 H11 CONECT CA2 4 N2 CC CB2 HA2 CONECT CC 3 CA2 O4 CD CONECT O4 1 CC CONECT CB2 4 CA2 CG3 HB21 HB1 CONECT CG3 4 CB2 F1 F2 HG1 CONECT F1 1 CG3 CONECT F2 1 CG3 CONECT CD 3 CC OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB1 1 CB2 CONECT HG1 1 CG3 CONECT HE1 1 OE1 END HET 0F7 72 HETNAM 0F7 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxyc HETNAM 2 0F7 arbonyl)-3,3-difluoropropyl]-L-leucinamide FORMUL 0F7 C25 H35 F2 N3 O7 RESIDUE 0F9 20 CONECT CAC 3 CAD CAB H1 CONECT CAD 3 CAC NAE H2 CONECT NAE 3 CAD NAF H3 CONECT NAF 2 NAE CAB CONECT CAB 3 CAC NAF CAA CONECT CAA 3 CAB CAK CAG CONECT CAK 3 CAA CAJ H4 CONECT CAJ 3 CAK CL1 CAI CONECT CL1 1 CAJ CONECT CAI 3 CAJ CAH H5 CONECT CAH 3 CAI CAG H6 CONECT CAG 3 CAA CAH OAM CONECT OAM 2 CAG H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 NAE CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAH CONECT H7 1 OAM END HET 0F9 20 HETNAM 0F9 4-chloro-2-(1H-pyrazol-3-yl)phenol FORMUL 0F9 C9 H7 Cl1 N2 O1 RESIDUE 0FA 28 CONECT C 3 O N1 CA CONECT N 3 P CA HN CONECT O 1 C CONECT P 4 N O1 O2 O3 CONECT N1 3 C HN1 HN1A CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HN1 1 N1 CONECT HN1A 1 N1 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET 0FA 28 HETNAM 0FA N~2~-phosphono-L-leucinamide FORMUL 0FA C6 H15 N2 O4 P1 RESIDUE 0FG 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3CD11 CZ HE1 CONECT CE2 3CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 H21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C11 N2 H11 H2A CONECT N2 3 C1 C7 HN2 CONECT F 1 C4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1CD11 CONECT HD2 1CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H21 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C7 CONECT H2A 1 C7 CONECT HN2 1 N2 END HET 0FG 56 HETNAM 0FG D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide FORMUL 0FG C22 H28 F1 N3 O2 RESIDUE 0FI 16 CONECT N2 3 C4 C5 H8 CONECT S2 1 C4 CONECT C4 3 N2 S2 H2 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 N2 END HET 0FI 16 HETSYN 0FI PHENYL ISOTHIOCYANATE, bound form HETNAM 0FI N-phenylthioformamide FORMUL 0FI C7 H7 N1 S1 RESIDUE 0FK 22 CONECT CAG 3 CAI CAC H1 CONECT CAI 3 CAG CAH H2 CONECT CAH 3 CAI CAN CAB CONECT CAN 3 CAH CAL H3 CONECT CAL 3 CAN CAM H4 CONECT CAM 3 CAL CAE H5 CONECT CAE 3 CAM OAK CAB CONECT OAK 2 CAE H6 CONECT CAB 3 CAH CAE NAA CONECT NAA 2 CAB CAC CONECT CAC 3 CAG NAA CAD CONECT CAD 3 CAC OAF NAJ CONECT OAF 1 CAD CONECT NAJ 3 CAD H7 H8 CONECT H1 1 CAG CONECT H2 1 CAI CONECT H3 1 CAN CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 OAK CONECT H7 1 NAJ CONECT H8 1 NAJ END HET 0FK 22 HETNAM 0FK 8-hydroxyquinoline-2-carboxamide FORMUL 0FK C10 H8 N2 O2 RESIDUE 0FL 17 CONECT C1 3 O1 N H1 CONECT O1 1 C1 CONECT N 3 C1 CA H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA N2 HB1 HB2 CONECT OXT 2 C HXT CONECT N2 3 CB HA1 HB3 CONECT H1 1 C1 CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 N2 CONECT HXT 1 OXT CONECT HB3 1 N2 END HET 0FL 17 HETNAM 0FL 3-amino-N-formyl-L-alanine FORMUL 0FL C4 H8 N2 O3 RESIDUE 0FN 18 CONECT OAH 1 CAC CONECT CAC 3 OAH CAD CAA CONECT CAD 3 CAC CAK CAE CONECT CAK 3 CAD CAL H1 CONECT CAL 3 CAK CAM H2 CONECT CAM 3 CAL CAJ H3 CONECT CAJ 3 CAM CAE H4 CONECT CAE 3 CAD CAJ CAB CONECT CAB 3 CAE OAI CAA CONECT OAI 1 CAB CONECT CAA 4 CAC CAB CAF H5 CONECT CAF 2 CAA NAG CONECT NAG 1 CAF CONECT H1 1 CAK CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAJ CONECT H5 1 CAA END HET 0FN 18 HETNAM 0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile FORMUL 0FN C10 H5 N1 O2 RESIDUE 0FO 18 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD OAG OAF CONECT OAG 1 CAE CONECT OAF 2 CAE CAA CONECT CAA 3 OAF CAL CAB CONECT CAL 3 CAA CAK H2 CONECT CAK 3 CAL CAJ H3 CONECT CAJ 3 CAK BR1 CAI CONECT BR1 1 CAJ CONECT CAI 3 CAJ CAB H4 CONECT CAB 3 CAA CAI CAC CONECT CAC 3 CAD CAB OAH CONECT OAH 2 CAC H5 CONECT H1 1 CAD CONECT H2 1 CAL CONECT H3 1 CAK CONECT H4 1 CAI CONECT H5 1 OAH END HET 0FO 18 HETNAM 0FO 6-bromo-4-hydroxy-2H-chromen-2-one FORMUL 0FO C9 H5 Br1 O3 RESIDUE 0FP 114 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O N CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 CG2 CG3 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CG3 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG11 CG21 CG31 CONECT CG11 4 CB2 HG14 HG15 HG16 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CG31 4 CB2 HG34 HG35 HG36 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 CB3 C3 HA11 CONECT CB3 4 CA3 CG4 HB21 HB3 CONECT CG4 3 CB3 OD1 ND2 CONECT OD1 1 CG4 CONECT ND2 3 CG4 CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA4 H3 CONECT CA4 4 N3 C4 CB4 HA4 CONECT C4 4 CA4 O4 C11 H62 CONECT O4 2 C4 H63 CONECT CB4 4 CA4 HB11 HB22 HB31 CONECT C11 3 C4 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C311 C41 HC3 CONECT C311 4 C31 C32 H311 H312 CONECT C32 4C311 H321 H322 H323 CONECT C41 3 C31 C5 C9 CONECT C5 3 C41 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C41 C8 HC9 CONECT HA2 1 CA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HG14 1CG11 CONECT HG15 1CG11 CONECT HG16 1CG11 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT HG34 1CG31 CONECT HG35 1CG31 CONECT HG36 1CG31 CONECT H2 1 N2 CONECT HA11 1 CA3 CONECT HB21 1 CB3 CONECT HB3 1 CB3 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H3 1 N3 CONECT HA4 1 CA4 CONECT HB11 1 CB4 CONECT HB22 1 CB4 CONECT HB31 1 CB4 CONECT HN2 1 N21 CONECT HC3 1 C31 CONECT H311 1C311 CONECT H312 1C311 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H62 1 C4 CONECT H63 1 O4 END HET 0FP 114 HETSYN 0FP BILC 408 HETNAM 0FP N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N HETNAM 2 0FP ~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]am HETNAM 3 0FP ino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide FORMUL 0FP C37 H63 N7 O7 RESIDUE 0FR 25 CONECT CAI 3 CAH CAD H1 CONECT CAH 3 CAI CAG H2 CONECT CAG 3 CAH CAF H3 CONECT CAF 3 CAG CAE H4 CONECT CAE 3 CAF CAD CAA CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAB H5 CONECT CAB 3 NAC CAA H6 CONECT CAA 3 CAE CAB CAJ CONECT CAJ 3 CAA OAP CAK CONECT OAP 1 CAJ CONECT CAK 3 CAJ OAL CAO CONECT OAL 2 CAK CAM CONECT CAM 3 OAL CAN H7 CONECT CAN 3 CAM CAO H8 CONECT CAO 3 CAK CAN H9 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 NAC CONECT H6 1 CAB CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAO END HET 0FR 25 HETNAM 0FR furan-2-yl(1H-indol-3-yl)methanone FORMUL 0FR C13 H9 N1 O2 RESIDUE 0FS 24 CONECT C01 3 C03 C05 H1 CONECT C02 3 C03 C04 H2 CONECT C03 3 C01 C02 H3 CONECT C04 3 C02 C06 C12 CONECT C05 3 C01 C06 C13 CONECT C06 3 C04 C05 H4 CONECT C07 3 N08 C11 O14 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 S10 O15 CONECT S10 2 C09 C11 CONECT C11 3 C07 S10 C13 CONECT C12 4 C04 F16 F17 F18 CONECT C13 3 C05 C11 H6 CONECT O14 1 C07 CONECT O15 1 C09 CONECT F16 1 C12 CONECT F17 1 C12 CONECT F18 1 C12 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C13 END HET 0FS 24 HETNAM 0FS (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin HETNAM 2 0FS e-2,4-dione FORMUL 0FS C11 H6 F3 N1 O2 S1 RESIDUE 0FT 41 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT C5A 4 C5 H6 H7 H8 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' H13 CONECT C3' 4 C4' O3' C2' H14 CONECT O3' 2 C3' H15 CONECT C2' 4 C1' C3' O2' H16 CONECT O2' 2 C2' H17 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C1' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 O5' CONECT H14 1 C3' CONECT H15 1 O3' CONECT H16 1 C2' CONECT H17 1 O2' END HET 0FT 41 HETNAM 0FT 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0FT methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0FT C13 H17 N5 O6 RESIDUE 0FU 17 CONECT C4 3 N3 C5 O4 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAA N1 CONECT NAA 3 C2 H1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H3 H4 CONECT C5 3 C4 C6 NAC CONECT NAC 3 C5 H7 H8 CONECT O4 2 C4 H71 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H3 1 NAB CONECT H4 1 NAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H71 1 O4 END HET 0FU 17 HETSYN 0FU 4-hydroxy-2,5,6-triaminopyrimidine HETNAM 0FU 2,5,6-triaminopyrimidin-4-ol FORMUL 0FU C4 H7 N5 O1 RESIDUE 0FV 39 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 PA CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H3 H4 H5 CONECT C5 4 C3 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H11 H12 H13 CONECT C10 4 C8 H14 H15 H16 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H18 CONECT O2B 2 PB H19 CONECT O3B 1 PB CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 xxCONECT H17 1 O2A xxCONECT H18 1 O1B xxCONECT H19 1 O2B END HET 0FV 39 HETSYN 0FV 2-fluorogeranyl diphosphate HETNAM 0FV (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge HETNAM 2 0FV n diphosphate FORMUL 0FV C10 H19 F1 O7 P2 RESIDUE 0FW 53 CONECT OAA 1 CAX CONECT OAB 2 CAY HOAB CONECT OAC 1 CAZ CONECT OAD 2 CAX HOAD CONECT OAE 1 CAY CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAF CAM HAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAG CBE HAL CONECT CAM 3 CAH CBE HAM CONECT CAN 3 CAS CBC HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAR CBD HAP CONECT CAQ 3 CAO CBF HAQ CONECT CAR 3 CAP CBF HAR CONECT CAS 3 CAN CBG HAS CONECT CAT 3 CBA CBB HAT CONECT CAU 3 CBC CBH HAU CONECT NAV 3 CAZ CBA HNAV CONECT OAW 2 CBB CBC CONECT CAX 3 OAA OAD CBG CONECT CAY 3 OAB OAE CBH CONECT CAZ 3 OAC NAV CBD CONECT CBA 3 CAJ CAT NAV CONECT CBB 3 CAK CAT OAW CONECT CBC 3 CAN CAU OAW CONECT CBD 3 CAO CAP CAZ CONECT CBE 3 CAL CAM CBF CONECT CBF 3 CAQ CAR CBE CONECT CBG 3 CAS CAX CBH CONECT CBH 3 CAU CAY CBG CONECT HOAB 1 OAB CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNAV 1 NAV END HET 0FW 53 HETNAM 0FW 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2- HETNAM 2 0FW dicarboxylic acid FORMUL 0FW C27 H19 N1 O6 RESIDUE 0FX 62 CONECT O4P 2 P2 H1 CONECT P2 4 O4P O3P O1G OPP CONECT O3P 1 P2 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G C2G O5G H2 CONECT C2G 4 C1G O2G C3G H3 CONECT O2G 2 C2G H4 CONECT C3G 4 C2G O3G C4G H5 CONECT O3G 2 C3G H6 CONECT C4G 4 C3G N4A C5G H7 CONECT N4A 3 C4G H8 H9 CONECT C5G 4 C4G C6G O5G H11 CONECT C6G 4 C5G H12 H13 H14 CONECT O5G 2 C1G C5G CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P H15 CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H16 H17 CONECT C4 4 C5 O4 C3 H18 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H19 CONECT O3 2 C3 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H23 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H24 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H25 H26 H27 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H28 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT H1 1 O4P CONECT H2 1 C1G CONECT H3 1 C2G CONECT H4 1 O2G CONECT H5 1 C3G CONECT H6 1 O3G CONECT H7 1 C4G CONECT H8 1 N4A CONECT H9 1 N4A CONECT H11 1 C5G CONECT H12 1 C6G CONECT H13 1 C6G CONECT H14 1 C6G xxCONECT H15 1 O1P CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 C61 CONECT H25 1 C5A CONECT H26 1 C5A CONECT H27 1 C5A CONECT H28 1 N31 END HET 0FX 62 HETNAM 0FX dTDP-4-amino-4,6-dideoxyglucose FORMUL 0FX C16 H27 N3 O14 P2 RESIDUE 0FY 72 CONECT C34 3 C35 C33 H34 CONECT C14 3 C15 C13 H14 CONECT C28 3 C10 N27 H28 CONECT C25 3 C10 N26 H25 CONECT C35 3 C34 N36 H35 CONECT C37 3 C38 N36 H37 CONECT C8 3 C9 N7 H8 CONECT C10 3 C28 C25 C9 CONECT C33 3 C34 C38 N32 CONECT C38 3 C37 C33 F39 CONECT C9 3 C8 C10 N5 CONECT C15 3 C14 C18 N16 CONECT C13 3 C14 N12 S17 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H6 CONECT C3 3 C4 N2 N12 CONECT C1 3 C6 C11 N2 CONECT C30 3 C29 N32 O31 CONECT C21 4 C22 C20 H211 H212 CONECT C22 4 C21 C23 H222 H221 CONECT C20 4 C21 N19 H201 H202 CONECT C24 4 C23 N19 H242 H241 CONECT C23 4 C22 C24 C40 H23 CONECT C11 4 C1 H111 H113 H112 CONECT C40 4 C23 H402 H403 H401 CONECT C18 4 C15 N19 H181 H182 CONECT C29 4 C30 N26 H292 H291 CONECT N27 2 C28 N26 CONECT N16 2 C15 S17 CONECT N2 2 C3 C1 CONECT N26 3 C25 C29 N27 CONECT N5 3 C9 C4 C6 CONECT N36 3 C35 C37 H36 CONECT N7 3 C8 C4 H7 CONECT N32 3 C33 C30 H32 CONECT N12 3 C13 C3 H12 CONECT N19 4 C20 C24 C18 H19 CONECT O31 1 C30 CONECT F39 1 C38 CONECT S17 2 C13 N16 CONECT H34 1 C34 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H401 1 C40 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H32 1 N32 CONECT H12 1 N12 CONECT H36 1 N36 CONECT H7 1 N7 CONECT H19 1 N19 END HET 0FY 72 HETNAM 0FY 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H HETNAM 2 0FY -pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperid HETNAM 3 0FY inium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a HETNAM 4 0FY ]pyrazin-1-ium FORMUL 0FY C27 H32 F1 N10 O1 S1 3+ RESIDUE 0FZ 38 CONECT CAB 4 OAR H1 H2 H3 CONECT OAR 2 CAB CAX CONECT CAX 3 OAR CAM CAW CONECT CAM 3 CAX CAT H4 CONECT CAW 3 CAX CAL H5 CONECT CAL 3 CAW CAG H6 CONECT CAG 3 CAL CAT CAS CONECT CAT 3 CAM CAG CAO CONECT CAO 4 CAT CAN H7 H8 CONECT CAN 4 CAO NAP H9 H10 CONECT NAP 2 CAN CAS CONECT CAS 3 CAG NAP CAU CONECT CAU 3 CAS CAI CAH CONECT CAI 3 CAU CAK H14 CONECT CAK 3 CAI CAV H15 CONECT CAH 3 CAU CAJ H16 CONECT CAJ 3 CAH CAV H17 CONECT CAV 3 CAK CAJ SAY CONECT SAY 4 CAV OAE OAF NAC CONECT OAE 1 SAY CONECT OAF 1 SAY CONECT NAC 3 SAY H18 H19 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAW CONECT H6 1 CAL CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAN CONECT H10 1 CAN CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAH CONECT H17 1 CAJ CONECT H18 1 NAC CONECT H19 1 NAC END HET 0FZ 38 HETNAM 0FZ 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfona HETNAM 2 0FZ mide FORMUL 0FZ C16 H16 N2 O3 S1 RESIDUE 0G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0G 38 HETNAM 0G L-GUANOSINE-5'-MONOPHOSPHATE FORMUL 0G C10 H14 N5 O8 P1 RESIDUE 0G0 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 F5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT F5A 1 C5 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT O2' 2 C2' H14 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' END HET 0G0 38 HETNAM 0G0 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0G0 methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0G0 C12 H14 F1 N5 O6 RESIDUE 0G1 56 CONECT CBE 4 OBD H1 H2 H3 CONECT OBD 2 CBE CBA CONECT CBA 3 OBD CBB CAZ CONECT CBB 3 CBA CBC H4 CONECT CBC 3 CBB CAX H5 CONECT CAZ 3 CBA CAY H6 CONECT CAY 3 CAZ CAX H7 CONECT CAX 3 CBC CAY CAG CONECT CAG 3 CAX CAH CAF CONECT CAH 3 CAG CAA CAI CONECT CAA 3 CAH CAB H8 CONECT CAB 3 CAA CAC H9 CONECT CAC 3 CAB CAJ CAD CONECT CAJ 4 CAC CAK CAM OAL CONECT CAK 4 CAJ CAO H10 H11 CONECT CAO 4 CAK H12 H13 H14 CONECT CAM 4 CAJ CAN H15 H16 CONECT CAN 4 CAM H17 H18 H19 CONECT OAL 2 CAJ H20 CONECT CAD 3 CAC CAI H21 CONECT CAI 3 CAH CAD NAE CONECT NAE 3 CAI CAF H22 CONECT CAF 3 CAG NAE CAP CONECT CAP 3 CAF CAT NAQ CONECT CAT 3 CAP SAS CAU CONECT SAS 2 CAT CAW CONECT CAW 3 SAS CAV H23 CONECT CAV 3 CAW CAU H24 CONECT CAU 3 CAT CAV NAR CONECT NAR 3 CAU NAQ H25 CONECT NAQ 2 CAP NAR CONECT H1 1 CBE CONECT H2 1 CBE CONECT H3 1 CBE CONECT H4 1 CBB CONECT H5 1 CBC CONECT H6 1 CAZ CONECT H7 1 CAY CONECT H8 1 CAA CONECT H9 1 CAB CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 OAL CONECT H21 1 CAD CONECT H22 1 NAE CONECT H23 1 CAW CONECT H24 1 CAV CONECT H25 1 NAR END HET 0G1 56 HETNAM 0G1 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl) HETNAM 2 0G1 -1H-indol-6-yl]pentan-3-ol FORMUL 0G1 C25 H25 N3 O2 S1 RESIDUE 0G2 52 CONECT CBB 4 CAY H1 H2 H3 CONECT CAY 4 CBB CAS H4 H5 CONECT CAS 4 CAY CAZ OBA CAH CONECT CAZ 4 CAS CBC H6 H7 CONECT CBC 4 CAZ H8 H9 H10 CONECT OBA 2 CAS H11 CONECT CAH 3 CAS CAI CAG CONECT CAI 3 CAH CAD H12 CONECT CAG 3 CAH CAF H13 CONECT CAF 3 CAG CAE H14 CONECT CAE 3 CAF CAB CAD CONECT CAB 3 CAE CAA H15 CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAA H16 CONECT CAA 3 CAB NAC CAJ CONECT CAJ 3 CAA NAK CAM CONECT NAK 3 CAJ NAL H17 CONECT NAL 2 NAK CAN CONECT CAN 3 NAL CAO CAM CONECT CAO 3 CAN CAP H18 CONECT CAM 3 CAJ CAN SAQ CONECT SAQ 2 CAM CAP CONECT CAP 3 CAO SAQ CAR CONECT CAR 3 CAP CAT CAX CONECT CAT 3 CAR CAU H19 CONECT CAU 3 CAT CAV H20 CONECT CAV 3 CAU CAW H21 CONECT CAW 3 CAV CAX H22 CONECT CAX 3 CAR CAW H23 CONECT H1 1 CBB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAZ CONECT H7 1 CAZ CONECT H8 1 CBC CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 OBA CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAF CONECT H15 1 CAB CONECT H16 1 NAC CONECT H17 1 NAK CONECT H18 1 CAO CONECT H19 1 CAT CONECT H20 1 CAU CONECT H21 1 CAV CONECT H22 1 CAW CONECT H23 1 CAX END HET 0G2 52 HETNAM 0G2 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6 HETNAM 2 0G2 -yl]pentan-3-ol FORMUL 0G2 C24 H23 N3 O1 S1 RESIDUE 0G5 33 CONECT N2 3 C11 H2 H1 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 OXT CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H1 1 N2 END HET 0G5 33 HETNAM 0G5 N~5~-(3-iodobenzoyl)-L-ornithine FORMUL 0G5 C12 H15 I1 N2 O3 RESIDUE 0G6 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H33 CONECT O2 2 C2 H34 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH11 HH12 CONECT NH2 3 CZ1 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H33 1 C2 CONECT H34 1 O2 END HET 0G6 65 HETSYN 0G6 PPACK HETNAM 0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0G6 }-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide FORMUL 0G6 C21 H34 Cl1 N6 O3 1+ RESIDUE 0G7 62 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 CB1 CD HG1 H31 CONECT CD 4 N1 CG1 HD H29 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 C3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD3 HG2 HG2A CONECT CD3 4 CG2 NE HD3 HD3A CONECT NE 3 CD3 CZ1 HNE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HNH1 HNHA CONECT NH2 2 CZ1 HNH2 CONECT C3 4 C2 CL1 H3 H3A CONECT CL1 1 C3 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT H31 1 CG1 CONECT HD 1 CD CONECT H29 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H3A 1 C3 END HET 0G7 62 HETSYN 0G7 d-Phe-Pro-Arg chloromethylketone (PPACK) HETNAM 0G7 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo HETNAM 2 0G7 hexan-3-yl]-L-prolinamide FORMUL 0G7 C21 H31 Cl1 N6 O3 RESIDUE 0GA 27 CONECT OAD 1 CAL CONECT CAL 3 OAD OAB CAN CONECT OAB 2 CAL H1 CONECT CAN 3 CAL CAG OAK CONECT CAG 3 CAN CAA H2 CONECT CAA 4 CAG H3 H4 H5 CONECT OAK 2 CAN CAP CONECT CAP 3 OAK CAI CAO CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAO 3 CAP OAF CAQ CONECT OAF 2 CAO H9 CONECT CAQ 3 CAJ CAO CAM CONECT CAM 3 CAQ OAC OAE CONECT OAC 2 CAM H10 CONECT OAE 1 CAM CONECT H1 1 OAB CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 OAF CONECT H10 1 OAC END HET 0GA 27 HETNAM 0GA 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic HETNAM 2 0GA acid FORMUL 0GA C11 H10 O6 RESIDUE 0GE 80 CONECT C11 3 C21 C8A S CONECT C21 3 C11 C3 H21 CONECT C3 3 C21 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C11 C4A C8 CONECT N3 3 C5 CM1 CM2 CONECT CM1 4 N3 HM11 HM12 HM13 CONECT CM2 4 N3 HM21 HM22 HM23 CONECT S 4 C11 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 CM H37 CONECT O2 2 C2 H38 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT CM 4 C2 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT H37 1 C2 CONECT H38 1 O2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0GE 80 HETSYN 0GE 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form HETNAM 0GE N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha- HETNAM 2 0GE glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydrox HETNAM 3 0GE yhexan-3-yl]glycinamide FORMUL 0GE C26 H38 Cl1 N7 O7 S1 RESIDUE 0GF 18 CONECT C23 3 C24 O7 OXT CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H25 CONECT C29 3 C24 C28 H26 CONECT C30 4 C26 H27 H28 H29 CONECT O7 1 C23 CONECT BR 1 C27 CONECT H24 1 C25 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT OXT 2 C23 HXT CONECT HXT 1 OXT END HET 0GF 18 HETNAM 0GF 4-bromo-3-methylbenzoic acid FORMUL 0GF C8 H7 Br1 O2 RESIDUE 0GG 35 CONECT N4 3 C31 H4 H2 CONECT N6 3 C33 C34 H7 CONECT C31 4 N4 C32 C33 H32 CONECT C32 3 C31 O8 OXT CONECT C33 4 N6 C31 H33 H34 CONECT C34 3 N6 C35 O9 CONECT C35 4 C34 C36 H35 H36 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O10 CONECT C39 3 C38 C40 O11 CONECT C40 3 C39 C41 H38 CONECT C41 3 C36 C40 H39 CONECT C42 4 O10 H40 H41 H42 CONECT O8 1 C32 CONECT O9 1 C34 CONECT O10 2 C38 C42 CONECT O11 2 C39 H45 CONECT H4 1 N4 CONECT H7 1 N6 CONECT H32 1 C31 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C37 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C42 CONECT H41 1 C42 CONECT H42 1 C42 CONECT H45 1 O11 CONECT H2 1 N4 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT END HET 0GG 35 HETNAM 0GG 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine FORMUL 0GG C12 H16 N2 O5 RESIDUE 0GH 94 CONECT CBK 4 CBL H1 H2 H3 CONECT CBL 4 CBK CBM CBN H4 CONECT CBM 4 CBL H5 H6 H7 CONECT CBN 4 CBL NBO H8 H9 CONECT NBO 3 CBN CBP H10 CONECT CBP 3 NBO OBV CBG CONECT OBV 1 CBP CONECT CBG 4 CBP CBH NBF H11 CONECT CBH 4 CBG CBJ OBI H12 CONECT CBJ 4 CBH H13 H14 H15 CONECT OBI 2 CBH H16 CONECT NBF 3 CBG CAX H17 CONECT CAX 4 NBF CAW H19 H20 CONECT CAW 4 CAX CAY NAV H21 CONECT CAY 4 CAW CAZ H22 H23 CONECT CAZ 3 CAY CBA CBE CONECT CBA 3 CAZ CBB H24 CONECT CBB 3 CBA CBC H25 CONECT CBC 3 CBB CBD H26 CONECT CBD 3 CBC CBE H27 CONECT CBE 3 CAZ CBD H28 CONECT NAV 3 CAW CAT H29 CONECT CAT 3 NAV OAU CAP CONECT OAU 1 CAT CONECT CAP 3 CAT CAQ CAO CONECT CAQ 3 CAP CAR H30 CONECT CAO 3 CAP CAN H31 CONECT CAN 3 CAO NAE CAS CONECT NAE 3 CAN CBT SAB CONECT CBT 4 NAE H32 H33 H34 CONECT SAB 4 NAE OAC OAD CAA CONECT OAC 1 SAB CONECT OAD 1 SAB CONECT CAA 4 SAB H35 H36 H37 CONECT CAS 3 CAN CAR H38 CONECT CAR 3 CAQ CAS CAL CONECT CAL 3 CAR OAM NBQ CONECT OAM 1 CAL CONECT NBQ 3 CAL CBR H39 CONECT CBR 4 NBQ CBS CAI H40 CONECT CBS 4 CBR H41 H42 H43 CONECT CAI 3 CBR CAH CAJ CONECT CAH 3 CAI CAG H44 CONECT CAG 3 CAH CAF H45 CONECT CAF 3 CAG CAK H46 CONECT CAK 3 CAF CAJ H47 CONECT CAJ 3 CAI CAK H48 CONECT H1 1 CBK CONECT H2 1 CBK CONECT H3 1 CBK CONECT H4 1 CBL CONECT H5 1 CBM CONECT H6 1 CBM CONECT H7 1 CBM CONECT H8 1 CBN CONECT H9 1 CBN CONECT H10 1 NBO CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBJ CONECT H14 1 CBJ CONECT H15 1 CBJ CONECT H16 1 OBI CONECT H17 1 NBF CONECT H19 1 CAX CONECT H20 1 CAX CONECT H21 1 CAW CONECT H22 1 CAY CONECT H23 1 CAY CONECT H24 1 CBA CONECT H25 1 CBB CONECT H26 1 CBC CONECT H27 1 CBD CONECT H28 1 CBE CONECT H29 1 NAV CONECT H30 1 CAQ CONECT H31 1 CAO CONECT H32 1 CBT CONECT H33 1 CBT CONECT H34 1 CBT CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAA CONECT H38 1 CAS CONECT H39 1 NBQ CONECT H40 1 CBR CONECT H41 1 CBS CONECT H42 1 CBS CONECT H43 1 CBS CONECT H44 1 CAH CONECT H45 1 CAG CONECT H46 1 CAF CONECT H47 1 CAK CONECT H48 1 CAJ END HET 0GH 94 HETNAM 0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino] HETNAM 2 0GH -1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl( HETNAM 3 0GH methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1, HETNAM 4 0GH 3-dicarboxamide FORMUL 0GH C35 H47 N5 O6 S1 RESIDUE 0GJ 54 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 C3 H27 CONECT O2 2 C2 H28 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H3 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H27 1 C2 CONECT H28 1 O2 CONECT H11 1 C3 CONECT H21 1 C3 END HET 0GJ 54 HETNAM 0GJ L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino} HETNAM 2 0GJ -1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide FORMUL 0GJ C14 H28 Cl1 N6 O5 1+ RESIDUE 0GM 123 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB1 HB1A CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB2 HB2A CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 HN CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 N4 CONECT OE1 1 CD CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB3 HB3A CONECT CG1 4 CB3 CD1 CD2 HG1 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CD2 4 CG1 HD2 HD2A HD2B CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HOH CONECT CM 4 CH C2 HM HMA CONECT C2 3 CM O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB4 HA3 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT CB4 4 CA3 CG2 HB4 HB4A CONECT CG2 4 CB4 CD3 CD4 H17 CONECT CD3 4 CG2 HD3 HD3A H13 CONECT CD4 4 CG2 HD4 HD4A HD4B CONECT N3 3 C3 CA4 HN3 CONECT CA4 4 N3 CG3 HA4 HA4A CONECT CG3 3 CA4 CD5 CD6 CONECT CD5 3 CG3 CE1 HD5 CONECT CD6 3 CG3 CE2 HD6 CONECT CE1 3 CD5 CZ CB5 CONECT CE2 3 CD6 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB5 4 CE1 N4 HB5 HB5A CONECT N4 3 CD CB5 HN4 CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HN 1 N CONECT HA1 1 CA1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HH 1 CH CONECT HOH 1 OH CONECT HM 1 CM CONECT HMA 1 CM CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT H17 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT H13 1 CD3 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HD4B 1 CD4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HA4A 1 CA4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HN4 1 N4 END HET 0GM 123 HETSYN 0GM CP-129,541 HETNAM 0GM N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4 HETNAM 2 0GM ,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tric HETNAM 3 0GM osa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(nap HETNAM 4 0GM hthalen-1-ylmethyl)propanamide FORMUL 0GM C51 H61 N5 O6 RESIDUE 0GO 88 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C6 C9 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 N1 C4 H6 H7 CONECT C6 4 C2 C7 H8 H9 CONECT C7 4 C6 N8 H10 H11 CONECT N8 3 C7 C9 C11 CONECT C9 3 C2 N8 O10 CONECT O10 1 C9 CONECT C11 4 N8 C12 C18 H12 CONECT C12 3 C11 N13 O14 CONECT N13 3 C12 C19 H13 CONECT O14 1 C12 CONECT C15 4 N1 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 H18 H19 H20 CONECT C18 4 C11 H21 H22 H23 CONECT C19 4 N13 C20 C24 H24 CONECT C20 4 C19 C21 O31 H25 CONECT C21 4 C20 N22 H26 H27 CONECT N22 3 C21 C23 H28 CONECT C23 4 N22 C32 H30 H31 CONECT C24 4 C19 C25 H32 H33 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C28 H35 CONECT C28 3 C27 C29 H36 CONECT C29 3 C28 C30 H37 CONECT C30 3 C25 C29 H38 CONECT O31 2 C20 H39 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H40 CONECT C34 3 C33 C35 H41 CONECT C35 3 C34 C36 H42 CONECT C36 3 C35 C37 C38 CONECT C37 3 C32 C36 H43 CONECT C38 4 C36 C39 C40 H44 CONECT C39 4 C38 H45 H46 H47 CONECT C40 4 C38 H48 H49 H50 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C11 CONECT H13 1 N13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 N22 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C26 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 O31 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 C39 CONECT H48 1 C40 CONECT H49 1 C40 CONECT H50 1 C40 END HET 0GO 88 HETNAM 0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)b HETNAM 2 0GO enzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diaz HETNAM 3 0GO aspiro[4.4]non-7-yl]propanamide FORMUL 0GO C33 H48 N4 O3 RESIDUE 0GQ 121 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CB1 H1 CONECT CB1 4 N1 CA1 HB31 HB21 CONECT CA1 4 CB1 C2 HA1 HA2 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA2 H2 CONECT CA2 4 N2 CB2 CH HA3 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 4 CB2 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4CD11 CZ1 HE12 HE13 CONECT CE21 4CD21 CZ1 HE23 HE22 CONECT CZ1 4CE11 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C3 HM11 HM2 CONECT C3 3 CM O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA3 H3 CONECT CA3 4 N3 C4 CB3 HA4 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 CG11 CG2 HB CONECT CG11 4 CB3 CD12 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT CD12 4CG11 HD11 HD14 HD15 CONECT N4 3 C4 CA4 HN2 CONECT CA4 4 N4 CP HCA1 HCA2 CONECT CP 3 CA4 CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HB31 1 CB1 CONECT HB21 1 CB1 CONECT HA1 1 CA1 CONECT HA2 1 CA1 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG1 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD23 1CD21 CONECT HD22 1CD21 CONECT HE12 1CE11 CONECT HE13 1CE11 CONECT HE23 1CE21 CONECT HE22 1CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM11 1 CM CONECT HM2 1 CM CONECT H3 1 N3 CONECT HA4 1 CA3 CONECT HB 1 CB3 CONECT HG12 1CG11 CONECT HG13 1CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1CD12 CONECT HD14 1CD12 CONECT HD15 1CD12 CONECT HN2 1 N4 CONECT HCA1 1 CA4 CONECT HCA2 1 CA4 CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET 0GQ 121 HETNAM 0GQ 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin HETNAM 2 0GQ -5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S) HETNAM 3 0GQ -1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazah HETNAM 4 0GQ exadec-1-yl}piperidine-1-carboxamide FORMUL 0GQ C41 H64 N10 O6 RESIDUE 0GR 55 CONECT C2 3 C4 O3 N CONECT C4 3 C2 C5 O8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O3 1 C2 CONECT O8 2 C4 C7 CONECT N 3 C2 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 OXT CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 NE1 HD1 CONECT CD21 3 CG1 CE2 CE3 CONECT NE1 3CD11 CE2 HE1 CONECT CE2 3CD21 NE1 CZ2 CONECT CE3 3CD21 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1CD11 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0GR 55 HETNAM 0GR N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan FORMUL 0GR C22 H25 N3 O5 RESIDUE 0GS 55 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C8 CONECT C3 3 C2 C4 N53 CONECT C4 3 C3 C5 F52 CONECT C5 3 C4 C7 H1 CONECT C7 3 C5 C8 C10 CONECT C8 3 C2 C7 H2 CONECT C10 4 C7 C13 H3 H4 CONECT C13 4 C10 C15 C23 H5 CONECT C15 4 C13 C17 O50 H6 CONECT C17 4 C15 C19 N28 H7 CONECT C19 4 C17 S22 H8 H9 CONECT S22 4 C19 C23 O26 O27 CONECT C23 4 C13 S22 H10 H11 CONECT O26 1 S22 CONECT O27 1 S22 CONECT N28 3 C17 C30 H12 CONECT C30 4 N28 C33 H14 H15 CONECT C33 3 C30 C34 C41 CONECT C34 3 C33 C36 H16 CONECT C36 3 C34 C37 C43 CONECT C37 3 C36 C39 H17 CONECT C39 3 C37 C41 H18 CONECT C41 3 C33 C39 H19 CONECT C43 4 C36 F44 F45 C46 CONECT F44 1 C43 CONECT F45 1 C43 CONECT C46 4 C43 H20 H21 H22 CONECT O50 2 C15 H23 CONECT F52 1 C4 CONECT N53 3 C3 H24 H25 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 N28 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C34 CONECT H17 1 C37 CONECT H18 1 C39 CONECT H19 1 C41 CONECT H20 1 C46 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 O50 CONECT H24 1 N53 CONECT H25 1 N53 END HET 0GS 55 HETNAM 0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1, HETNAM 2 0GS 1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4- HETNAM 3 0GS ol 1,1-dioxide FORMUL 0GS C21 H24 Br1 F3 N2 O3 S1 RESIDUE 0GT 69 CONECT F1 1 C2 CONECT C2 4 F1 F4 C5 H1 CONECT F4 1 C2 CONECT C5 4 C2 C8 H2 H3 CONECT C8 3 C5 C9 C14 CONECT C9 3 C8 N11 H4 CONECT N11 3 C9 C13 H5 CONECT C13 3 N11 C14 C20 CONECT C14 3 C8 C13 C15 CONECT C15 3 C14 C17 H6 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C20 H7 CONECT C20 3 C13 C18 H8 CONECT C22 4 C17 C25 H9 H10 CONECT C25 4 C22 C27 C35 H11 CONECT C27 4 C25 C29 O68 H12 CONECT C29 4 C27 C31 N40 H13 CONECT C31 4 C29 S34 H14 H15 CONECT S34 4 C31 C35 O38 O39 CONECT C35 4 C25 S34 H16 H17 CONECT O38 1 S34 CONECT O39 1 S34 CONECT N40 3 C29 C42 H18 CONECT C42 4 N40 C45 H20 H21 CONECT C45 3 C42 C46 C53 CONECT C46 3 C45 C48 H22 CONECT C48 3 C46 C49 C55 CONECT C49 3 C48 C51 H23 CONECT C51 3 C49 C53 H24 CONECT C53 3 C45 C51 H25 CONECT C55 4 C48 C56 C60 C64 CONECT C56 4 C55 H26 H27 H28 CONECT C60 4 C55 H29 H30 H31 CONECT C64 4 C55 H32 H33 H34 CONECT O68 2 C27 H35 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C9 CONECT H5 1 N11 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 N40 CONECT H20 1 C42 CONECT H21 1 C42 CONECT H22 1 C46 CONECT H23 1 C49 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C56 CONECT H27 1 C56 CONECT H28 1 C56 CONECT H29 1 C60 CONECT H30 1 C60 CONECT H31 1 C60 CONECT H32 1 C64 CONECT H33 1 C64 CONECT H34 1 C64 CONECT H35 1 O68 END HET 0GT 69 HETNAM 0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-dif HETNAM 2 0GT luoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyra HETNAM 3 0GT n-4-ol 1,1-dioxide FORMUL 0GT C27 H34 F2 N2 O3 S1 RESIDUE 0GU 78 CONECT F1 1 C2 CONECT C2 4 F1 C3 C75 F78 CONECT C3 4 C2 C6 H1 H2 CONECT C6 4 C3 C9 H3 H4 CONECT C9 4 C6 C10 C16 C72 CONECT C10 4 C9 N13 H5 H6 CONECT N13 3 C10 C15 H7 CONECT C15 3 N13 C16 C22 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C19 H8 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C22 H9 CONECT C22 3 C15 C20 F23 CONECT F23 1 C22 CONECT C24 4 C19 C27 H10 H11 CONECT C27 4 C24 C29 C37 H12 CONECT C29 4 C27 C31 O70 H13 CONECT C31 4 C29 C33 N42 H14 CONECT C33 4 C31 S36 H15 H16 CONECT S36 4 C33 C37 O40 O41 CONECT C37 4 C27 S36 H17 H18 CONECT O40 1 S36 CONECT O41 1 S36 CONECT N42 3 C31 C44 H19 CONECT C44 4 N42 C47 H21 H22 CONECT C47 3 C44 C48 C55 CONECT C48 3 C47 C50 H23 CONECT C50 3 C48 C51 C57 CONECT C51 3 C50 C53 H24 CONECT C53 3 C51 C55 H25 CONECT C55 3 C47 C53 H26 CONECT C57 4 C50 C58 C62 C66 CONECT C58 4 C57 H27 H28 H29 CONECT C62 4 C57 H30 H31 H32 CONECT C66 4 C57 H33 H34 H35 CONECT O70 2 C29 H36 CONECT C72 4 C9 C75 H37 H38 CONECT C75 4 C2 C72 H39 H40 CONECT F78 1 C2 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C33 CONECT H16 1 C33 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 N42 CONECT H21 1 C44 CONECT H22 1 C44 CONECT H23 1 C48 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C55 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 C62 CONECT H31 1 C62 CONECT H32 1 C62 CONECT H33 1 C66 CONECT H34 1 C66 CONECT H35 1 C66 CONECT H36 1 O70 CONECT H37 1 C72 CONECT H38 1 C72 CONECT H39 1 C75 CONECT H40 1 C75 END HET 0GU 78 HETNAM 0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-tri HETNAM 2 0GU fluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl HETNAM 3 0GU )methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL 0GU C30 H39 F3 N2 O3 S1 RESIDUE 0GV 73 CONECT C10 4 C9 C19 C1 C5 CONECT C11 4 C12 C9 H1 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H5 CONECT C15 4 C14 C16 H6 H7 CONECT C16 4 C15 C17 H8 H9 CONECT C17 4 C13 C16 C20 H10 CONECT C18 4 C13 H11 H12 H13 CONECT C9 4 C10 C11 C8 H14 CONECT C19 4 C10 H15 H16 H17 CONECT C1 4 C10 C2 H18 H19 CONECT C2 4 C1 C3 H20 H21 CONECT C3 4 C2 O1 C4 H22 CONECT O1 2 C3 H23 CONECT C4 4 C3 C5 H24 H25 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H26 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C14 C9 C7 H27 CONECT C20 4 C17 C21 C22 H28 CONECT C21 4 C20 H29 H30 H31 CONECT C22 4 C20 C23 H32 H33 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C26 C27 H38 CONECT C26 4 C25 H39 H40 H41 CONECT C27 4 C25 H42 H43 H44 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C9 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C3 CONECT H23 1 O1 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C6 CONECT H27 1 C8 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET 0GV 73 HETSYN 0GV 7-ketocholesterol HETNAM 0GV (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one FORMUL 0GV C27 H44 O2 RESIDUE 0GX 58 CONECT CBD 4 CAT H1 H2 H3 CONECT CAT 4 CBD CAS H4 H5 CONECT CAS 4 CAT OAR H6 H7 CONECT OAR 2 CAS CAN CONECT CAN 3 OAR SAO CAM CONECT SAO 2 CAN CAK CONECT CAM 3 CAN BR1 CAL CONECT BR1 1 CAM CONECT CAL 3 CAM CAP CAK CONECT CAP 4 CAL H8 H9 H10 CONECT CAK 3 SAO CAL CAI CONECT CAI 3 CAK OAJ NAE CONECT OAJ 1 CAI CONECT NAE 3 CAI CAD CAA CONECT CAD 4 NAE CAC CAG H11 CONECT CAC 4 CAD CAB H12 H13 CONECT CAG 4 CAD CAH H14 H15 CONECT CAH 4 CAG CAA H16 H17 CONECT CAA 4 NAE CAH CAF H18 CONECT CAF 4 CAA CAB H19 H20 CONECT CAB 4 CAC CAF CAU H21 CONECT CAU 3 CAB CAZ CAV CONECT CAZ 3 CAU CAY H22 CONECT CAV 3 CAU FBA CAW CONECT FBA 1 CAV CONECT CAW 3 CAV CAX H23 CONECT CAX 3 CAW CAY H24 CONECT CAY 3 CAZ CAX CBB CONECT CBB 4 CAY NBC H25 H26 CONECT NBC 3 CBB H27 H28 CONECT H1 1 CBD CONECT H2 1 CBD CONECT H3 1 CBD CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 CAH CONECT H17 1 CAH CONECT H18 1 CAA CONECT H19 1 CAF CONECT H20 1 CAF CONECT H21 1 CAB CONECT H22 1 CAZ CONECT H23 1 CAW CONECT H24 1 CAX CONECT H25 1 CBB CONECT H26 1 CBB CONECT H27 1 NBC CONECT H28 1 NBC END HET 0GX 58 HETNAM 0GX {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicycl HETNAM 2 0GX o[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2- HETNAM 3 0GX yl)methanone FORMUL 0GX C23 H28 Br1 F1 N2 O2 S1 RESIDUE 0GY 20 CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C6A O6 CONECT O6B 2 C6A H3 CONECT C6A 3 C6 O6B O6A CONECT O6A 1 C6A CONECT O6 2 C6 H4 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A H5 CONECT O4B 1 C4A CONECT O2 2 C2 H6 CONECT O1 1 C2 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 O6B CONECT H4 1 O6 CONECT H5 1 O4A CONECT H6 1 O2 END HET 0GY 20 HETNAM 0GY (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic aci HETNAM 2 0GY d FORMUL 0GY C7 H6 O7 RESIDUE 0GZ 17 CONECT C8 3 C4 O10 O9 CONECT C11 3 C6 O13 O12 CONECT C6 3 C11 C5 O1 CONECT C4 3 C8 C5 C3 CONECT C2 3 C3 O7 O1 CONECT C5 3 C6 C4 H1 CONECT C3 3 C4 C2 H2 CONECT O10 2 C8 H3 CONECT O9 1 C8 CONECT O7 1 C2 CONECT O1 2 C6 C2 CONECT O13 2 C11 H4 CONECT O12 1 C11 CONECT H1 1 C5 CONECT H2 1 C3 CONECT H3 1 O10 CONECT H4 1 O13 END HET 0GZ 17 HETNAM 0GZ 2-oxo-2H-pyran-4,6-dicarboxylic acid FORMUL 0GZ C7 H4 O6 RESIDUE 0H2 49 CONECT O47 1 C45 CONECT C45 3 O47 C26 N46 CONECT C26 3 C45 C29 C25 CONECT N46 3 C45 C27 H1 CONECT C27 3 N46 O28 C29 CONECT O28 1 C27 CONECT C29 3 C26 C27 C30 CONECT C30 3 C29 C32 H2 CONECT C32 3 C30 C34 RU1 CONECT C34 3 C32 C25 C35 CONECT C25 3 C26 C34 H3 CONECT C35 3 C34 N49 C37 CONECT N49 3 C35 C40 RU1 CONECT C40 3 N49 C39 H4 CONECT C39 3 C40 C38 H5 CONECT C38 3 C39 C37 H6 CONECT C37 3 C35 C38 H7 CONECT N23 2 RU1 C24 CONECT C24 2 N23 S44 CONECT S44 1 C24 CONECT S2 3 RU1 C7 C3 CONECT C7 4 S2 C8 H12 H13 CONECT C8 4 C7 S9 H14 H15 CONECT S9 3 RU1 C8 C10 CONECT C10 4 S9 C6 H16 H17 CONECT C6 4 C10 S5 H18 H19 CONECT S5 3 RU1 C6 C4 CONECT C4 4 S5 C3 H20 H21 CONECT C3 4 S2 C4 H22 H23 CONECT H1 1 N46 CONECT H2 1 C30 CONECT H3 1 C25 CONECT H4 1 C40 CONECT H5 1 C39 CONECT H6 1 C38 CONECT H7 1 C37 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C3 CONECT H23 1 C3 END HET 0H2 49 HETNAM 0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoin HETNAM 2 0H2 dol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN]( HETNAM 3 0H2 1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium FORMUL 0H2 C20 H19 N3 O2 Ru1 S4 RESIDUE 0H3 63 CONECT N3 3 C13 C10 C11 CONECT C4 4 C1 H8 H9 H7 CONECT N2 2 C7 C6 CONECT C7 3 N2 C8 C18 CONECT C6 3 N2 C9 H12 CONECT C9 3 C6 C10 C12 CONECT C13 4 N3 C14 H15 H16 CONECT C20 3 N5 C18 H27 CONECT C21 3 C19 C22 H28 CONECT C8 3 C7 C10 H14 CONECT N5 2 C20 C22 CONECT C18 3 C7 C20 C19 CONECT C16 4 C15 C17 H22 H21 CONECT C19 3 C21 C18 H26 CONECT O1 2 C1 C2 CONECT C1 4 C4 O1 C3 H1 CONECT C2 4 O1 C5 H3 H2 CONECT C3 4 C1 H5 H6 H4 CONECT C5 4 C2 N1 H11 H10 CONECT N1 3 C5 C12 H13 CONECT C10 3 N3 C9 C8 CONECT C11 3 N3 N4 O2 CONECT N4 2 C11 C12 CONECT C12 3 C9 N1 N4 CONECT O2 1 C11 CONECT C14 4 C13 O3 H18 H17 CONECT O3 2 C14 C15 CONECT C15 4 C16 O3 H19 H20 CONECT C17 4 C16 H25 H24 H23 CONECT C22 3 C21 N5 O4 CONECT O4 2 C22 C23 CONECT C23 4 O4 H31 H29 H30 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H7 1 C4 CONECT H12 1 C6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H14 1 C8 CONECT H22 1 C16 CONECT H21 1 C16 CONECT H26 1 C19 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H4 1 C3 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H13 1 N1 CONECT H18 1 C14 CONECT H17 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H25 1 C17 CONECT H24 1 C17 CONECT H23 1 C17 CONECT H31 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 END HET 0H3 63 HETNAM 0H3 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]a HETNAM 2 0H3 mino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-on HETNAM 3 0H3 e FORMUL 0H3 C23 H31 N5 O4 RESIDUE 0H4 50 CONECT N3 2 C19 C3 CONECT C4 3 N1 C5 H3 CONECT N2 3 C2 C3 H2 CONECT C7 3 C6 C9 H5 CONECT C6 3 C7 C8 C5 CONECT C9 3 C7 N1 O2 CONECT C13 4 C12 C14 H12 H11 CONECT C20 4 C18 H22 H21 H20 CONECT C8 4 C6 F1 F2 F3 CONECT C18 3 C20 C19 C17 CONECT C16 3 C3 C17 H17 CONECT C19 3 N3 C18 H19 CONECT N1 3 C4 C9 C1 CONECT C1 4 N1 C2 C10 H1 CONECT C2 3 N2 C1 O1 CONECT O1 1 C2 CONECT C3 3 N3 N2 C16 CONECT C5 3 C4 C6 H4 CONECT O2 1 C9 CONECT C10 4 C1 C11 H6 H7 CONECT C11 4 C10 C12 C15 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C14 4 C13 C15 H14 H13 CONECT C15 4 C11 C14 H16 H15 CONECT C17 3 C18 C16 H18 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H3 1 C4 CONECT H2 1 N2 CONECT H5 1 C7 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H22 1 C20 CONECT H21 1 C20 CONECT H20 1 C20 CONECT H17 1 C16 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H4 1 C5 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H14 1 C14 CONECT H13 1 C14 CONECT H16 1 C15 CONECT H15 1 C15 CONECT H18 1 C17 END HET 0H4 50 HETNAM 0H4 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4- HETNAM 2 0H4 (trifluoromethyl)pyridin-1(2H)-yl]propanamide FORMUL 0H4 C20 H22 F3 N3 O2 RESIDUE 0H5 32 CONECT C4 3 C3 C5 N7 CONECT C6 3 C1 C5 H1 CONECT C13 4 O11 H2 H3 H4 CONECT C8 3 N7 N9 H5 CONECT C18 3 C14 C17 H6 CONECT C19 4 N16 H7 H8 H9 CONECT C1 3 C6 C2 O11 CONECT C2 3 C1 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C5 3 C4 C6 C10 CONECT N7 2 C4 C8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N12 CONECT O11 2 C13 C1 CONECT N12 3 C10 C14 H12 CONECT C14 3 C18 N12 N15 CONECT N15 2 C14 N16 CONECT N16 3 C19 N15 C17 CONECT C17 3 C18 N16 H13 CONECT H1 1 C6 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 N12 CONECT H13 1 C17 END HET 0H5 32 HETNAM 0H5 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amin HETNAM 2 0H5 e FORMUL 0H5 C13 H13 N5 O1 RESIDUE 0H6 47 CONECT C4 4 C2 C5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C6 4 C7 C5 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C13 3 C12 C14 H9 CONECT C21 3 N1 C22 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C18 3 C15 O19 O20 CONECT C16 3 C15 N17 H13 CONECT N1 3 C21 C2 C24 CONECT C2 4 C4 N1 C3 H14 CONECT C3 3 C2 N10 O11 CONECT C5 4 C4 C6 C9 H15 CONECT N10 3 C3 C12 H16 CONECT O11 1 C3 CONECT C12 3 C13 N10 N17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C18 C16 C14 CONECT N17 2 C16 C12 CONECT O19 1 C18 CONECT O20 2 C18 H18 CONECT C22 3 C21 N23 C25 CONECT N23 2 C22 C24 CONECT C24 3 N1 N23 H19 CONECT C25 4 C22 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C13 CONECT H10 1 C21 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C16 CONECT H14 1 C2 CONECT H15 1 C5 CONECT H16 1 N10 CONECT H17 1 C14 CONECT H18 1 O20 CONECT H19 1 C24 END HET 0H6 47 HETNAM 0H6 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidaz HETNAM 2 0H6 ol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid FORMUL 0H6 C18 H19 F3 N4 O3 RESIDUE 0H7 39 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 C11 C17 CONECT C3 4 C2 C4 C8 H2 CONECT C4 4 C3 N5 H3 H4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N5 C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C3 C7 C9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 N5 C9 H13 H14 CONECT C11 3 C2 C12 S16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 CL1 S16 CONECT CL1 1 C14 CONECT S16 2 C11 C14 CONECT C17 3 C2 C18 S22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 CL2 S22 CONECT CL2 1 C20 CONECT S22 2 C17 C20 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C18 CONECT H18 1 C19 END HET 0H7 39 HETNAM 0H7 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2 HETNAM 2 0H7 -yl)]methanol FORMUL 0H7 C16 H17 Cl2 N1 O1 S2 RESIDUE 0H8 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P O8 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 HG1 HG24 CONECT CD1 4 CG3 CE HD1 HD21 CONECT CE 4 CD1 NZ HE1 HE2 CONECT NZ 3 CE HNZ1 HNZ2 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 xxCONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG3 CONECT HG24 1 CG3 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT O8 2 P H35 CONECT H35 1 O8 END HET 0H8 67 HETNAM 0H8 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosph HETNAM 2 0H8 onopentyl]-L-prolinamide FORMUL 0H8 C19 H35 N4 O8 P1 RESIDUE 0H9 31 CONECT CAA 4 OAM H1 H2 H3 CONECT CAE 3 CAG CAN H4 CONECT CAF 3 CAH CAN H5 CONECT CAG 3 CAE CAO H6 CONECT CAH 3 CAF CAO H7 CONECT CAI 4 CAK NAL H8 H9 CONECT CAJ 4 CAN NAL H10 H11 CONECT CAK 4 CAI SAP H12 H13 CONECT CAN 3 CAE CAF CAJ CONECT CAO 3 CAG CAH OAM CONECT NAL 3 CAI CAJ H14 CONECT OAB 1 SAP CONECT OAC 2 SAP H15 CONECT OAD 1 SAP CONECT OAM 2 CAA CAO CONECT SAP 4 CAK OAB OAC OAD CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAL CONECT H15 1 OAC END HET 0H9 31 HETNAM 0H9 2-[(4-methoxybenzyl)amino]ethanesulfonic acid FORMUL 0H9 C10 H15 N1 O4 S1 RESIDUE 0HD 37 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C02 H2 CONECT C13 3 N12 C21 C14 CONECT C15 3 C14 C16 C19 CONECT C20 3 C21 C16 H3 CONECT C21 3 C13 C20 H4 CONECT O01 1 C02 CONECT C02 3 N12 O01 N03 CONECT N03 3 C02 C04 H5 CONECT C04 4 N03 C05 H6 H7 CONECT C05 4 C04 C06 H8 H9 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 C09 H11 CONECT C09 3 C10 C08 H12 CONECT C11 3 C10 C06 H13 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C20 N17 CONECT N17 3 C16 N18 H15 CONECT N18 2 N17 C19 CONECT C19 3 C15 N18 H16 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 N03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C09 CONECT H13 1 C11 CONECT H14 1 C14 CONECT H15 1 N17 CONECT H16 1 C19 END HET 0HD 37 HETNAM 0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea FORMUL 0HD C16 H16 N4 O1 RESIDUE 0HG 51 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N1 3 CD CA1 H1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C7 CONECT BR 1 C4 CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 HC2 CONECT C3 3 C2 C4 H31 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 SG C11 H71 H72 CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C8 HA2 HA3 CONECT C8 3 CA2 O2 OXT1 CONECT O2 1 C8 CONECT OXT1 2 C8 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H3 1 N CONECT HA1 1 CA1 CONECT H1 1 N1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HC2 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1OXT1 END HET 0HG 51 HETSYN 0HG S-(p-bromobenzyl)-glutathione HETNAM 0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)- HETNAM 2 0HG L-cysteinylglycine FORMUL 0HG C17 H23 Br1 N3 O6 S1 1+ RESIDUE 0HH 64 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C11 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT C11 4 SG C2 H11 H12 CONECT C2 4 C11 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 CC HA2 HA3 CONECT CC 3 CA2 O2 OXT1 CONECT O2 1 CC CONECT OXT1 2 CC HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1OXT1 END HET 0HH 64 HETNAM 0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine FORMUL 0HH C19 H35 N3 O6 S1 RESIDUE 0HK 48 CONECT C28 3 O29 O11 C30 CONECT O29 1 C28 CONECT C31 3 C34 S37 C30 CONECT C32 3 C41 S44 C30 CONECT C34 3 C31 C35 H1 CONECT C35 3 C34 C36 H2 CONECT C36 3 C35 S37 H3 CONECT C41 3 C32 C42 H4 CONECT C42 3 C41 C43 H5 CONECT C43 3 C42 S44 H6 CONECT O10 2 C8 C9 CONECT O11 2 C28 C5 CONECT O33 2 C30 H7 CONECT S37 2 C31 C36 CONECT S44 2 C32 C43 CONECT C1 4 N2 H8 H9 H10 CONECT C3 4 C4 C9 N2 H11 CONECT C4 4 C3 C5 H12 H13 CONECT C5 4 O11 C4 C6 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 N2 H17 CONECT C8 4 O10 C7 C9 H18 CONECT C9 4 O10 C3 C8 H19 CONECT C12 4 N2 H20 H21 H22 CONECT C30 4 C28 C31 C32 O33 CONECT N2 4 C1 C3 C7 C12 CONECT H1 1 C34 CONECT H2 1 C35 CONECT H3 1 C36 CONECT H4 1 C41 CONECT H5 1 C42 CONECT H6 1 C43 CONECT H7 1 O33 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 END HET 0HK 48 HETSYN 0HK Tiotropium HETNAM 0HK (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy HETNAM 2 0HK }-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nona HETNAM 3 0HK ne FORMUL 0HK C19 H22 N1 O4 S2 1+ RESIDUE 0HL 63 CONECT CAN 3 CAS CAG H1 CONECT CAS 3 CAN CAY CAX CONECT CAY 3 CAS CBC H2 CONECT CBC 3 CAY OBG CBF CONECT OBG 2 CBC CBI CONECT CBI 4 OBG H3 H4 H5 CONECT CBF 3 CBC CBB H6 CONECT CBB 3 CBF CAX H7 CONECT CAX 3 CAS CBB CAT CONECT CAT 3 CAX CAO H8 CONECT CAO 3 CAT CAG H9 CONECT CAG 3 CAN CAO SAC CONECT SAC 4 CAG OAH OAI N CONECT OAH 1 SAC CONECT OAI 1 SAC CONECT N 3 SAC CAD CA CONECT CAD 4 N CAJ H10 H11 CONECT CAJ 3 CAD CAP CAQ CONECT CAP 3 CAJ CAU H12 CONECT CAU 3 CAP SAV H13 CONECT SAV 2 CAU CAQ CONECT CAQ 3 CAJ SAV H14 CONECT CA 4 N C CB H15 CONECT C 3 CA O NAK CONECT O 1 C CONECT CB 4 CA CAM H16 H17 CONECT CAM 4 CB NAK H18 H19 CONECT NAK 3 C CAM CAR CONECT CAR 4 NAK CAW H20 H21 CONECT CAW 3 CAR CAZ CBA CONECT CAZ 3 CAW CBD H22 CONECT CBA 3 CAW SBE H23 CONECT SBE 2 CBA CBD CONECT CBD 3 CAZ SBE CBH CONECT CBH 3 CBD NBK NBJ CONECT NBK 2 CBH H24 CONECT NBJ 3 CBH H25 H26 CONECT H1 1 CAN CONECT H2 1 CAY CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBI CONECT H6 1 CBF CONECT H7 1 CBB CONECT H8 1 CAT CONECT H9 1 CAO CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAP CONECT H13 1 CAU CONECT H14 1 CAQ CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAZ CONECT H23 1 CBA CONECT H24 1 NBK CONECT H25 1 NBJ CONECT H26 1 NBJ END HET 0HL 63 HETNAM 0HL 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thioph HETNAM 2 0HL en-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thioph HETNAM 3 0HL ene-2-carboximidamide FORMUL 0HL C26 H26 N4 O4 S3 RESIDUE 0HM 55 CONECT CAB 3 CAC CAA H1 CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAF H4 CONECT CAF 3 CAE CAA H5 CONECT CAA 3 CAB CAF CAL CONECT CAL 4 CAA NAG H6 H7 CONECT NAG 3 CAL CAK CAH CONECT CAK 3 NAG CAJ H8 CONECT CAJ 3 CAK NAI H9 CONECT NAI 2 CAJ CAH CONECT CAH 3 NAG NAI CBD CONECT CBD 4 CAH NAN H10 H11 CONECT NAN 3 CBD CAM CAO CONECT CAM 3 NAN CAQ H12 CONECT CAQ 3 CAM CAR H13 CONECT CAR 3 CAQ CAP H14 CONECT CAP 3 CAR OBE CAO CONECT OBE 2 CAP H15 CONECT CAO 3 NAN CAP CAS CONECT CAS 3 CAO OAU NAT CONECT OAU 1 CAS CONECT NAT 3 CAS CAX H16 CONECT CAX 3 NAT CAY CAW CONECT CAY 3 CAX CAZ H17 CONECT CAZ 3 CAY CBA H18 CONECT CAW 3 CAX CAV H19 CONECT CAV 3 CAW CBA H20 CONECT CBA 3 CAZ CAV CBB CONECT CBB 4 CBA NBC H21 H22 CONECT NBC 3 CBB H23 H24 CONECT H1 1 CAB CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CAR CONECT H15 1 OBE CONECT H16 1 NAT CONECT H17 1 CAY CONECT H18 1 CAZ CONECT H19 1 CAW CONECT H20 1 CAV CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 NBC CONECT H24 1 NBC END HET 0HM 55 HETNAM 0HM 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-im HETNAM 2 0HM idazol-2-yl)methyl]-3-hydroxypyridinium FORMUL 0HM C24 H24 N5 O2 1+ RESIDUE 0HN 18 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE OAH CAK CONECT OAH 2 CAL CAF CONECT CAF 4 OAH OAG H3 H6 CONECT OAG 2 CAF CAK CONECT CAK 3 CAL OAG CAD CONECT CAD 3 CAK CAC H4 CONECT CAC 3 CAJ CAD H5 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAF END HET 0HN 18 HETSYN 0HN benzo[d][1,3]dioxole-5-carboxylic acid HETNAM 0HN 1,3-benzodioxole-5-carboxylic acid FORMUL 0HN C8 H6 O4 RESIDUE 0HO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE NAG CAK CONECT NAG 2 CAL SAH CONECT SAH 2 NAG NAF CONECT NAF 2 SAH CAK CONECT CAK 3 CAL NAF CAD CONECT CAD 3 CAK CAC H3 CONECT CAC 3 CAJ CAD H4 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAC END HET 0HO 16 HETNAM 0HO 2,1,3-benzothiadiazole-5-carboxylic acid FORMUL 0HO C7 H4 N2 O2 S1 RESIDUE 0HQ 5 CONECT C1 3 N1 H1 H2 CONECT N1 2 C1 N2 CONECT N2 1 N1 CONECT H1 1 C1 CONECT H2 1 C1 END HET 0HQ 5 HETSYN 0HQ DIAZOMETHYL GROUP HETNAM 0HQ diazomethane FORMUL 0HQ C1 H2 N2 RESIDUE 0HT 85 CONECT O 2 C H47 CONECT C 4 O CZ CA H48 CONECT CZ 4 C N1 HZA HZB CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT N1 3 CZ CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB2 CONECT CG11 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4CG11 HD11 HD12 HD13 CONECT N3 3 C2 CA3 HN2 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG3 HBC1 HBC2 CONECT CG3 3 CB3 CD12 CD21 CONECT CD12 3 CG3 CE1 HD14 CONECT CD21 3 CG3 CE2 HD21 CONECT CE1 3CD12 CZ1 HE1 CONECT CE2 3CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HZA 1 CZ CONECT HZB 1 CZ CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG14 1CG11 CONECT HG15 1CG11 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT HD11 1CD11 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HN2 1 N3 CONECT HA3 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD14 1CD12 CONECT HD21 1CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H47 1 O CONECT H48 1 C END HET 0HT 85 HETNAM 0HT methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-va HETNAM 2 0HT lyl-L-isoleucyl-L-phenylalaninate FORMUL 0HT C28 H48 N4 O5 RESIDUE 0HV 35 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C18 CONECT N07 3 C04 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 N21 CONECT C12 3 C11 C13 C14 CONECT C13 3 C08 C12 C17 CONECT C14 3 C12 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 C13 C16 H11 CONECT C18 3 C06 O19 O20 CONECT O19 2 C18 H12 CONECT O20 1 C18 CONECT N21 3 C11 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 O19 END HET 0HV 35 HETNAM 0HV 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid FORMUL 0HV C17 H12 N2 O4 RESIDUE 0HW 52 CONECT C11 4 C21 O5 H11 H12 CONECT C21 4 C11 H21 H22 H23 CONECT O5 2 C11 C1 CONECT O1 1 C1 CONECT C1 3 O5 O1 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C4 H31 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 OXT CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT OXT 2 C5 HXT CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET 0HW 52 HETSYN 0HW CA030 HETNAM 0HW N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L HETNAM 2 0HW -proline FORMUL 0HW C17 H26 N2 O7 RESIDUE 0HX 41 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 H3 H4 H5 CONECT C6 4 C11 O1 O2 H6 CONECT C11 4 C6 C10 N1 H7 CONECT C7 3 C8 C9 O2 CONECT C8 3 C7 O3 O4 CONECT C9 3 C7 C10 H8 CONECT C10 4 C11 C9 O5 H9 CONECT C12 3 C13 N1 O6 CONECT C13 4 C12 H10 H11 H12 CONECT N1 3 C11 C12 H13 CONECT C3 4 C4 C2 O1 H14 CONECT C1 4 C2 H15 H16 H17 CONECT C2 4 C3 C1 H18 H19 CONECT O1 2 C6 C3 CONECT O2 2 C6 C7 CONECT O3 2 C8 H20 CONECT O4 1 C8 CONECT O5 2 C10 H21 CONECT O6 1 C12 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 N1 CONECT H14 1 C3 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 O3 CONECT H21 1 O5 END HET 0HX 41 HETNAM 0HX pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-h HETNAM 2 0HX ex-4-enopyranosiduronic acid FORMUL 0HX C13 H21 N1 O6 RESIDUE 0HY 33 CONECT O1 1 C2 CONECT N1 3 C9 H1 H2 CONECT C1 3 C2 C6 C7 CONECT C2 3 O1 C1 N5 CONECT N2 2 C6 C9 CONECT C3 3 C8 O2 O3 CONECT N3 2 C4 N4 CONECT C4 3 N3 C7 C11 CONECT C5 4 O3 H3 H4 H5 CONECT C6 3 C1 N2 N4 CONECT C7 3 C1 C4 O4 CONECT C8 4 C3 C11 H6 H7 CONECT N4 3 N3 C6 H14 CONECT C9 3 N1 N2 N5 CONECT C10 4 C11 H8 H9 H10 CONECT N5 3 C2 C9 H11 CONECT O2 1 C3 CONECT O3 2 C3 C5 CONECT C11 4 C4 C8 C10 H12 CONECT O4 1 C7 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 N5 CONECT H12 1 C11 CONECT H14 1 N4 END HET 0HY 33 HETNAM 0HY methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyri HETNAM 2 0HY mido[4,5-c]pyridazin-3-yl)butanoate FORMUL 0HY C11 H13 N5 O4 RESIDUE 0HZ 38 CONECT N 3 CA CD C1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 N CA1 O1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0HZ 38 HETSYN 0HZ CI-4; [cyclo-(l-Arg-d-Pro)] HETNAM 0HZ amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyra HETNAM 2 0HZ zin-3-yl]propyl}amino)methaniminium FORMUL 0HZ C11 H20 N5 O2 1+ RESIDUE 0I5 62 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 C4 CB1 HA1 CONECT C4 3 CA1 O3 CM CONECT O3 1 C4 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD HG1 HG2 CONECT CD 3 CG1 CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C4 F1 HM1 HM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT F1 1 CM CONECT HM1 1 CM CONECT HM2 1 CM END HET 0I5 62 HETSYN 0I5 Morpholino-Leu-homoPhe-FMK HETNAM 0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morph HETNAM 2 0I5 olin-4-ylcarbonyl)-L-leucinamide FORMUL 0I5 C22 H32 F1 N3 O4 RESIDUE 0IN 30 CONECT CAE 3 CAF CAG CAI CONECT CAF 4 CAE CAJ HAF HAFA CONECT CAG 3 CAE CAH OAO CONECT CAH 3 CAG NAK CAM CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAP CAR CONECT NAK 2 CAH CAQ CONECT NAL 2 CAP CAS CONECT CAM 3 CAH CAN CAT CONECT CAN 3 CAI CAM HAN CONECT OAO 2 CAG HOAO CONECT CAP 3 CAJ NAL HAP CONECT CAQ 3 NAK CAV HAQ CONECT CAR 3 CAJ CAU HAR CONECT CAS 3 NAL CAU HAS CONECT CAT 3 CAM CAV HAT CONECT CAU 3 CAR CAS HAU CONECT CAV 3 CAQ CAT HAV CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 0IN 30 HETNAM 0IN 7-(pyridin-3-ylmethyl)quinolin-8-ol FORMUL 0IN C15 H12 N2 O1 RESIDUE 0IT 63 CONECT C3 4 S C11 H11 H2A CONECT S 4 C3 O2S O1S N CONECT C11 3 C3 C6 C21 CONECT C6 3 C11 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C31 H4 CONECT C31 3 C4 C21 H3 CONECT C21 3 C11 C31 H21 CONECT O2S 1 S CONECT O1S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 CD C CA1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 3 CA2 O2 HXT CONECT O2 1 C2 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT H11 1 C3 CONECT H2A 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C31 CONECT H21 1 C21 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HXT 1 C2 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0IT 63 HETSYN 0IT CVS1578 HETNAM 0IT amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopi HETNAM 2 0IT peridin-1-yl}acetyl)amino]-5-oxopentyl}amino)methanimin HETNAM 3 0IT ium FORMUL 0IT C20 H31 N6 O5 S1 1+ RESIDUE 0IU 98 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C12 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C22 O12 H122 CONECT C22 4 C12 C32 H211 H221 CONECT C32 4 C22 C41 C5 H3 CONECT C41 4 C32 H41 H42 H43 CONECT C5 4 C32 H51 H52 H53 CONECT O12 2 C12 HO11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H122 1 C12 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H3 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO11 1 O12 END HET 0IU 98 HETSYN 0IU P2-P3 butanediamide renin inhibitor (1) HETNAM 0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R, HETNAM 2 0IU 3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N HETNAM 3 0IU ~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenyle HETNAM 4 0IU thyl]butanediamide FORMUL 0IU C34 H53 N5 O5 S1 RESIDUE 0IV 69 CONECT C 4 C1 S H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C7 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C7 3 CA O N1 CONECT O 1 C7 CONECT N1 3 CD C7 CA1 CONECT CA1 4 N1 C8 HA2 HA3 CONECT C8 3 CA1 O1 N2 CONECT O1 1 C8 CONECT C21 4 C31 C11 H21 H22 CONECT C31 4 C21 NE H31 H32 CONECT N2 3 C8 CA2 HN2 CONECT CA2 4 N2 C9 CB1 HA1 CONECT C9 3 CA2 O2 H99 CONECT O2 1 C9 CONECT CB1 4 CA2 CG1 HB1 HB21 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C31 CZ CD1 CONECT C11 4 C21 CG1 H11 H12 CONECT CG1 4 CB1 C11 CD1 HG CONECT CD1 4 NE CG1 HD11 HD21 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT HN2 1 N2 CONECT HA1 1 CA2 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD21 1 CD1 CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H99 1 C9 END HET 0IV 69 HETSYN 0IV CVS1694 HETNAM 0IV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0IV N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0IV pan-2-yl}acetamide FORMUL 0IV C23 H34 N6 O5 S1 RESIDUE 0IW 81 CONECT N1 3 C C2 C6 CONECT C 3 N1 O N CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 4 C21 S1 H11 H221 CONECT C21 4 C11 C31 H211 H24 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C1 C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H221 1 C11 CONECT H211 1 C21 CONECT H24 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0IW 81 HETSYN 0IW APC-3316, bound form; 4-Methylpiperazine-1-carboxylic a HETSYN 2 0IW cid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]- HETSYN 3 0IW 2-phenylethyl]amide, bound form HETNAM 0IW Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phe HETNAM 2 0IW nyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide FORMUL 0IW C32 H40 N4 O4 S1 RESIDUE 0J0 57 CONECT C13 3 C12 N14 H13 CONECT C15 4 C21 N14 C16 H15 CONECT C17 4 C18 N22 C16 H17 CONECT C20 4 C21 C19 N22 H20 CONECT C21 4 C15 C20 H21 H21A CONECT C24 4 N22 H24 H24A H24B CONECT C28 3 O29 N02 C27 CONECT O29 1 C28 CONECT N02 3 C28 C01 C03 CONECT C01 4 N02 H01 H01A H01B CONECT C27 3 C28 C09 H27 CONECT C09 3 C27 C08 O10 CONECT C08 3 C09 C07 C03 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C03 H04 CONECT C03 3 N02 C08 C04 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C13 C11 N26 CONECT N26 2 C12 N25 CONECT N25 2 N26 N14 CONECT N14 3 C13 C15 N25 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N22 4 C17 C20 C24 C23 CONECT C23 4 N22 H23 H23A H23B CONECT C16 4 C15 C17 H16 H16A CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H27 1 C27 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 0J0 57 HETNAM 0J0 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydro HETNAM 2 0J0 quinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azon HETNAM 3 0J0 iabicyclo[3.2.1]octane FORMUL 0J0 C22 H28 N5 O2 1+ RESIDUE 0J2 30 CONECT C1 4 C3 C4 H1 H2 CONECT C2 4 C4 H3 H4 H5 CONECT C3 3 C1 O1 O2 CONECT O1 2 C3 H6 CONECT O2 1 C3 CONECT N1 2 N2 C8 CONECT N2 3 N1 C7 H11 CONECT O3 1 C5 CONECT C4 4 C1 C2 C8 H7 CONECT N3 3 C10 H8 H9 CONECT C5 3 O3 C6 N4 CONECT C6 3 C5 C7 C9 CONECT N4 3 C5 C10 H10 CONECT C7 3 N2 C6 N5 CONECT C8 3 N1 C4 C9 CONECT C9 3 C6 C8 O4 CONECT N5 2 C7 C10 CONECT O4 1 C9 CONECT C10 3 N3 N4 N5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 O1 CONECT H7 1 C4 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 N4 CONECT H11 1 N2 END HET 0J2 30 HETNAM 0J2 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J2 5-c]pyridazin-3-yl)butanoic acid FORMUL 0J2 C10 H11 N5 O4 RESIDUE 0J3 54 CONECT CAQ 4 CAO NBE H1 H2 CONECT CAO 4 CAQ NBD H3 H4 CONECT NBD 3 CAO CAA CAP CONECT CAA 4 NBD H6 H7 H8 CONECT CAP 4 NBD CAR H9 H10 CONECT CAR 4 CAP NBE H11 H12 CONECT NBE 3 CAQ CAR CAX CONECT CAX 3 NBE CAM CAJ CONECT CAM 3 CAX CBB H13 CONECT CBB 3 CAM CBA CAZ CONECT CAJ 3 CAX NAT H14 CONECT NAT 2 CAJ CBA CONECT CBA 3 CBB NAT CAN CONECT CAN 3 CBA CAY H15 CONECT CAY 3 CAN CBF CAL CONECT CBF 4 CAY FAE FAF FAD CONECT FAE 1 CBF CONECT FAF 1 CBF CONECT FAD 1 CBF CONECT CAL 3 CAY CAZ H16 CONECT CAZ 3 CBB CAL NAU CONECT NAU 3 CAZ CAS H17 CONECT CAS 4 NAU CAV H18 H19 CONECT CAV 3 CAS CAK CAH CONECT CAK 3 CAV CAW H20 CONECT CAH 3 CAV CAG H21 CONECT CAG 3 CAH CAI H22 CONECT CAI 3 CAG CAW H23 CONECT CAW 3 CAK CAI NBC CONECT NBC 3 CAW OAC OAB CONECT OAC 1 NBC CONECT OAB 1 NBC CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAN CONECT H16 1 CAL CONECT H17 1 NAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAG CONECT H23 1 CAI END HET 0J3 54 HETNAM 0J3 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluo HETNAM 2 0J3 romethyl)quinolin-5-amine FORMUL 0J3 C22 H22 F3 N5 O2 RESIDUE 0J4 27 CONECT O1 1 C4 CONECT C4 3 O1 N1 C3 CONECT N1 3 C4 C1 H4 CONECT C1 3 N1 N5 N2 CONECT N5 3 C1 H1 H2 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C4 C2 C6 CONECT C6 3 C3 O2 C5 CONECT O2 1 C6 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 C6 N4 C7 CONECT C7 4 C5 C10 C8 H5 CONECT C10 4 C7 H6 H7 H8 CONECT C8 3 C7 O4 O3 CONECT O4 2 C8 H9 CONECT O3 1 C8 CONECT H1 1 N5 CONECT H2 1 N5 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 O4 CONECT H4 1 N1 CONECT H3 1 N3 END HET 0J4 27 HETNAM 0J4 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J4 5-c]pyridazin-3-yl)propanoic acid FORMUL 0J4 C9 H9 N5 O4 RESIDUE 0J5 24 CONECT O4 2 C8 H1 CONECT C8 3 O4 O3 C7 CONECT O3 1 C8 CONECT C7 4 C8 C5 H2 H3 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N4 2 C5 N3 CONECT N3 3 N4 C2 H4 CONECT C2 3 C3 N3 N2 CONECT N2 2 C2 C1 CONECT C1 3 N2 N5 N1 CONECT N5 3 C1 H5 H6 CONECT N1 3 C4 C1 H7 CONECT H1 1 O4 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 N1 CONECT H4 1 N3 END HET 0J5 24 HETNAM 0J5 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyr HETNAM 2 0J5 idazin-3-yl)acetic acid FORMUL 0J5 C8 H7 N5 O4 RESIDUE 0J6 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H1 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N22 H2 CONECT N22 3 C23 N21 H3 CONECT N21 2 N22 C18 CONECT C18 3 C19 N21 C17 CONECT C17 3 C18 C16 H4 CONECT C16 3 C15 C17 H5 CONECT N12 3 C13 C8 H6 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H11 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 C20 CONECT H2 1 C23 CONECT H3 1 N22 CONECT H4 1 C17 CONECT H5 1 C16 CONECT H6 1 N12 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 N3 END HET 0J6 34 HETNAM 0J6 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamid HETNAM 2 0J6 e FORMUL 0J6 C15 H11 N7 O1 RESIDUE 0J7 39 CONECT O26 1 C13 CONECT C13 3 O26 N12 C14 CONECT N12 3 C13 C8 H1 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C6 H5 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 N4 N1 CONECT N4 3 C5 N3 H6 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 2 C5 N2 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C16 H9 CONECT C16 3 C17 C15 C20 CONECT C15 3 C14 C16 H10 CONECT C20 3 C16 N25 N21 CONECT N25 2 C20 C24 CONECT C24 3 N25 C23 H11 CONECT C23 3 C24 C22 H12 CONECT C22 3 C23 N21 H13 CONECT N21 2 C20 C22 CONECT H1 1 N12 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N4 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C22 END HET 0J7 39 HETNAM 0J7 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzam HETNAM 2 0J7 ide FORMUL 0J7 C18 H13 N7 O1 RESIDUE 0J8 57 CONECT C4 3 C5 N3 NAS CONECT C5 3 C4 C6 CAL CONECT C6 3 C5 N1 NAX CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAP 4 CAN CBG H1 H2 CONECT CAN 4 CAP NAW H3 H4 CONECT NAW 3 CAN CAO H5 CONECT CAO 4 NAW CAQ H7 H8 CONECT CAQ 4 CAO CBG H9 H10 CONECT CBG 4 CAP CAQ NBI H11 CONECT NBI 3 CBG CAM NAT CONECT CAM 3 NBI CBA H12 CONECT NAT 2 NBI CAJ CONECT CAJ 3 NAT CBA H13 CONECT CBA 3 CAM CAJ CAZ CONECT CAZ 3 CBA CAL CAI CONECT CAL 3 C5 CAZ H14 CONECT CAI 3 CAZ NAS H15 CONECT NAS 2 C4 CAI CONECT C2 3 N1 N3 CBJ CONECT CBJ 4 C2 FAD FAE FAC CONECT FAD 1 CBJ CONECT FAE 1 CBJ CONECT FAC 1 CBJ CONECT NAX 3 C6 CAR H16 CONECT CAR 4 NAX CAY H17 H18 CONECT CAY 3 CAR CAK CAG CONECT CAK 3 CAY CBB H19 CONECT CAG 3 CAY CAF H20 CONECT CAF 3 CAG CAH H21 CONECT CAH 3 CAF CBB H22 CONECT CBB 3 CAK CAH NBH CONECT NBH 3 CBB OAB OAA CONECT OAB 1 NBH CONECT OAA 1 NBH CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 NAW CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CBG CONECT H12 1 CAM CONECT H13 1 CAJ CONECT H14 1 CAL CONECT H15 1 CAI CONECT H16 1 NAX CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAK CONECT H20 1 CAG CONECT H21 1 CAF CONECT H22 1 CAH END HET 0J8 57 HETNAM 0J8 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl HETNAM 2 0J8 ]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine FORMUL 0J8 C23 H21 F3 N8 O2 RESIDUE 0J9 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAW CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAX H2 H3 H4 CONECT CAB 4 CAX H5 H6 H7 CONECT CAC 4 CAX H8 H9 H10 CONECT NAD 3 C6 H11 H12 CONECT CAE 3 CAF CAJ H13 CONECT CAF 3 CAE CAL H14 CONECT CAI 3 CAQ CAG H15 CONECT CAJ 3 CAE CAS H16 CONECT CAK 3 CAS CAG H17 CONECT CAL 3 CAF CAT H18 CONECT NAO 2 CAR NAW CONECT CAQ 3 CAI CAR CAT CONECT CAR 3 C5 NAO CAQ CONECT CAS 3 CAJ CAK CAT CONECT CAT 3 CAL CAQ CAS CONECT NAW 3 C4 NAO CAX CONECT CAX 4 CAA CAB CAC NAW CONECT CAG 3 CAI CAK H19 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 NAD CONECT H12 1 NAD CONECT H13 1 CAE CONECT H14 1 CAF CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAG END HET 0J9 43 HETNAM 0J9 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyri HETNAM 2 0J9 midin-4-amine FORMUL 0J9 C19 H19 N5 RESIDUE 0JA 57 CONECT F1 1 C2 CONECT C2 3 F1 C3 C23 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C22 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 N21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 N21 CONECT N21 2 C7 C20 CONECT C22 3 C5 C23 H11 CONECT C23 3 C2 C22 N24 CONECT N24 3 C23 C25 H12 CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 H14 CONECT C30 3 C29 C31 H15 CONECT C31 3 C30 C32 C34 CONECT C32 3 C27 C31 CL3 CONECT CL3 1 C32 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 C36 H16 H17 CONECT C36 4 C34 C35 H18 H19 CONECT C37 2 C34 N38 CONECT N38 1 C37 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 N24 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C36 END HET 0JA 57 HETNAM 0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylc HETNAM 2 0JA arbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-f HETNAM 3 0JA luorophenyl]benzamide FORMUL 0JA C27 H19 Cl1 F1 N5 O3 S1 RESIDUE 0JB 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 N21 C19 CONECT N21 3 C20 C22 H1 CONECT C22 3 N21 N23 H2 CONECT N23 2 C22 C19 CONECT C19 3 C20 N23 C18 CONECT C18 3 C19 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C15 C17 H6 CONECT N12 3 C13 C8 H7 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H12 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 N21 CONECT H2 1 C22 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 N12 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 N3 END HET 0JB 34 HETNAM 0JB N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carbo HETNAM 2 0JB xamide FORMUL 0JB C15 H11 N7 O1 RESIDUE 0JC 28 CONECT PT1 4 N1 N2 I1 I2 CONECT N1 4 PT1 C1 H1 H14 CONECT N2 4 PT1 C2 H2 H16 CONECT C1 4 N1 C2 H3 H4 CONECT C2 4 N2 C1 H5 H6 CONECT I1 2 PT1 PT2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H1 1 N1 CONECT H14 1 N1 CONECT H2 1 N2 CONECT H16 1 N2 CONECT I2 2 PT1 PT2 CONECT PT2 4 I1 I2 N3 N4 CONECT N3 4 PT2 C8 H9 H10 CONECT N4 4 PT2 C9 H11 H12 CONECT C8 4 N3 C9 H51 H7 CONECT C9 4 N4 C8 H61 H8 CONECT H51 1 C8 CONECT H61 1 C9 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N4 CONECT H12 1 N4 END HET 0JC 28 HETNAM 0JC Di-mu-iodobis(ethylenediamine)diplatinum(II) FORMUL 0JC C4 H16 I2 N4 Pt2 2+ RESIDUE 0JD 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 0JD 21 HETNAM 0JD (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 0JD C9 H8 O4 RESIDUE 0JE 47 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ OAX H4 H5 CONECT OAX 2 CAY CAB CONECT CAB 3 OAX CAC CAA CONECT CAC 3 CAB CAI H6 CONECT CAA 3 CAB FAW CAD CONECT FAW 1 CAA CONECT CAD 3 CAA CAH H7 CONECT CAH 3 CAD NAG CAI CONECT NAG 3 CAH CAF H8 CONECT CAI 3 CAC CAH NAE CONECT NAE 2 CAI CAF CONECT CAF 3 NAG NAE CAJ CONECT CAJ 3 CAF NAK CAN CONECT NAK 3 CAJ NAL H10 CONECT NAL 2 NAK CAM CONECT CAM 3 NAL CAN H11 CONECT CAN 3 CAJ CAM NAO CONECT NAO 3 CAN CAP H12 CONECT CAP 3 NAO OAR NAQ CONECT OAR 1 CAP CONECT NAQ 3 CAP CAU CAS CONECT CAU 4 NAQ CAV H13 H14 CONECT CAV 4 CAU H15 H16 H17 CONECT CAS 4 NAQ CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 NAG CONECT H10 1 NAK CONECT H11 1 CAM CONECT H12 1 NAO CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT END HET 0JE 47 HETNAM 0JE 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazo HETNAM 2 0JE l-4-yl]-1,1-diethylurea FORMUL 0JE C17 H21 F1 N6 O2 RESIDUE 0JF 69 CONECT C24 4 O2 H1 H2 H3 CONECT O2 2 C24 C5 CONECT C5 3 O2 C6 C4 CONECT C6 3 C5 C1 H4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 C25 CONECT C25 4 O3 H5 H6 H7 CONECT C3 3 C4 O4 C2 CONECT O4 2 C3 C26 CONECT C26 4 O4 H8 H9 H10 CONECT C2 3 C3 C1 H11 CONECT C1 3 C6 C2 N5 CONECT N5 3 C1 C16 H12 CONECT C16 3 N5 N2 N1 CONECT N2 2 C16 C13 CONECT N1 2 C16 C15 CONECT C15 3 N1 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 N2 C14 N3 CONECT N3 3 C13 C19 C18 CONECT C19 4 N3 C20 H15 H16 CONECT C18 4 N3 C17 H17 H18 CONECT C17 4 C18 C21 H19 H20 CONECT C21 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C22 H23 CONECT C22 3 C20 O1 N4 CONECT O1 1 C22 CONECT N4 3 C22 C23 H24 CONECT C23 4 N4 C7 H25 H26 CONECT C7 3 C23 C8 C12 CONECT C8 3 C7 C9 H27 CONECT C9 3 C8 C10 H28 CONECT C10 3 C9 C27 C11 CONECT C27 4 C10 H29 H30 H31 CONECT C11 3 C10 C12 H32 CONECT C12 3 C7 C11 H33 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C6 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 N5 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C20 CONECT H24 1 N4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C8 CONECT H28 1 C9 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C11 CONECT H33 1 C12 END HET 0JF 69 HETNAM 0JF (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)a HETNAM 2 0JF mino]pyrimidin-4-yl}piperidine-3-carboxamide FORMUL 0JF C27 H33 N5 O4 RESIDUE 0JG 50 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N29 CONECT C03 3 C02 C04 C19 CONECT C04 3 C03 N05 N27 CONECT N05 3 C04 C06 C10 CONECT C06 3 N05 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 4 C07 O09 H5 H6 CONECT O09 2 C08 H7 CONECT C10 3 N05 C11 C19 CONECT C11 4 C10 C12 H8 H9 CONECT C12 4 C11 C13 C17 H10 CONECT C13 3 C12 O14 O16 CONECT O14 2 C13 C15 CONECT C15 4 O14 H11 H12 H13 CONECT O16 1 C13 CONECT C17 2 C12 N18 CONECT N18 1 C17 CONECT C19 3 C03 C10 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H16 H17 H18 CONECT C25 3 C23 C26 H19 CONECT C26 3 C20 C25 H20 CONECT N27 2 C04 C28 CONECT C28 3 N27 N29 H21 CONECT N29 2 C02 C28 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 O09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 END HET 0JG 50 HETSYN 0JG (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H- HETSYN 2 0JG pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate HETNAM 0JG methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl] HETNAM 2 0JG -5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2- HETNAM 3 0JG cyanopropanoate FORMUL 0JG C21 H21 N5 O3 RESIDUE 0JH 61 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N32 CONECT C03 3 C02 C04 C22 CONECT C04 3 C03 N05 N30 CONECT N05 3 C04 C06 C10 CONECT C06 4 N05 C07 H3 H4 CONECT C07 4 C06 C08 H5 H6 CONECT C08 4 C07 O09 H7 H8 CONECT O09 2 C08 H9 CONECT C10 3 N05 C11 C22 CONECT C11 4 C10 C12 H10 H11 CONECT C12 4 C11 C13 C20 H12 CONECT C13 3 C12 O14 O19 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C17 C18 CONECT C16 4 C15 H13 H14 H15 CONECT C17 4 C15 H16 H17 H18 CONECT C18 4 C15 H19 H20 H21 CONECT O19 1 C13 CONECT C20 2 C12 N21 CONECT N21 1 C20 CONECT C22 3 C03 C10 C23 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C25 H22 CONECT C25 3 C24 C26 H23 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H24 H25 H26 CONECT C28 3 C26 C29 H27 CONECT C29 3 C23 C28 H28 CONECT N30 2 C04 C31 CONECT C31 3 N30 N32 H29 CONECT N32 2 C02 C31 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 O09 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C31 END HET 0JH 61 HETSYN 0JH (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl HETSYN 2 0JH -7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, boun HETSYN 3 0JH d form HETNAM 0JH tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-met HETNAM 2 0JH hylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop HETNAM 3 0JH anoate FORMUL 0JH C24 H29 N5 O3 RESIDUE 0JJ 45 CONECT C7 4 C5 H1 H2 H3 CONECT C5 3 C7 C6 N2 CONECT C6 3 C5 C4 H4 CONECT N2 2 C5 S1 CONECT S1 2 N2 C4 CONECT C4 3 C6 S1 C3 CONECT C3 3 C4 C1 N1 CONECT C1 3 C3 C2 H5 CONECT C2 3 C1 C8 H6 CONECT N1 2 C3 N3 CONECT N3 3 N1 C8 C9 CONECT C8 3 C2 N3 N4 CONECT N4 2 C8 N5 CONECT N5 2 N4 C9 CONECT C9 3 N3 N5 C10 CONECT C10 4 C9 N6 H7 H8 CONECT N6 3 C10 C11 H9 CONECT C11 3 N6 C12 C14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 N7 H11 CONECT N7 2 C13 C15 CONECT C15 3 N7 C16 C14 CONECT C16 3 C15 C17 H12 CONECT C14 3 C11 C15 N8 CONECT N8 2 C14 C18 CONECT C18 3 N8 C17 H13 CONECT C17 3 C16 C18 O1 CONECT O1 2 C17 C19 CONECT C19 4 O1 H14 H15 H16 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N6 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 END HET 0JJ 45 HETNAM 0JJ 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triaz HETNAM 2 0JJ olo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-ami HETNAM 3 0JJ ne FORMUL 0JJ C19 H16 N8 O1 S1 RESIDUE 0JK 44 CONECT C18 3 C17 C13 H1 CONECT C17 3 C18 C21 C16 CONECT C21 3 C17 C20 H2 CONECT C20 3 C21 C19 H3 CONECT C19 3 C20 N5 H4 CONECT N5 2 C19 C16 CONECT C16 3 C17 N5 C15 CONECT C15 3 C16 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 N4 H7 H8 CONECT N4 3 C12 C10 N3 CONECT C10 3 N4 C11 C9 CONECT C11 3 C10 O1 N1 CONECT O1 1 C11 CONECT N3 2 N4 N2 CONECT N2 2 N3 C9 CONECT C9 3 C10 N2 C8 CONECT C8 4 C9 C7 H9 H10 CONECT C7 4 C8 N1 H11 H12 CONECT N1 3 C11 C7 C4 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C6 H15 CONECT C6 3 C1 C5 H16 CONECT C5 3 C4 C6 H17 CONECT H1 1 C18 CONECT H2 1 C21 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C6 CONECT H17 1 C5 END HET 0JK 44 HETNAM 0JK 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H- HETNAM 2 0JK [1,2,3]triazolo[4,5-c]pyridin-4-one FORMUL 0JK C21 H17 N5 O1 RESIDUE 0JL 55 CONECT CBF 4 CBE H1 H2 H3 CONECT CBE 3 CBF CBB NBD CONECT CBB 3 CBE CBA H4 CONECT NBD 2 CBE S CONECT S 2 NBD CBA CONECT CBA 3 CBB S NAZ CONECT NAZ 3 CBA CAT CAY CONECT CAT 3 NAZ CAS OBG CONECT CAS 3 CAT CAW NAR CONECT OBG 1 CAT CONECT CAY 3 NAZ CAX H6 CONECT CAX 3 CAY CAW H7 CONECT CAW 3 CAS CAX NAV CONECT NAV 2 CAW NAU CONECT NAU 2 NAV NAR CONECT NAR 3 CAS NAU CAP CONECT CAP 4 NAR CAQ CAO H8 CONECT CAQ 4 CAP H9 H10 H11 CONECT CAO 3 CAP CAI CAN CONECT CAI 3 CAO CAH H12 CONECT CAH 3 CAI CAG CAL CONECT CAG 3 CAH CAF H13 CONECT CAN 3 CAO CAM H14 CONECT CAM 3 CAN CAL H15 CONECT CAL 3 CAH CAM NAK CONECT NAK 2 CAL CAJ CONECT CAJ 3 NAK CAF H16 CONECT CAF 3 CAG CAJ OAE CONECT OAE 2 CAF CAD CONECT CAD 4 OAE CAC H17 H18 CONECT CAC 4 CAD OAB H19 H20 CONECT OAB 2 CAC CAA CONECT CAA 4 OAB H21 H22 H23 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBF CONECT H4 1 CBB CONECT H6 1 CAY CONECT H7 1 CAX CONECT H8 1 CAP CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAN CONECT H15 1 CAM CONECT H16 1 CAJ CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA END HET 0JL 55 HETNAM 0JL 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3 HETNAM 2 0JL -methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazol HETNAM 3 0JL o[4,5-c]pyridin-4-one FORMUL 0JL C23 H22 N6 O3 S1 RESIDUE 0JM 46 CONECT O5 2 C16 H1 CONECT C16 3 O5 O1 C13 CONECT O1 1 C16 CONECT C13 4 C16 C12 N2 H2 CONECT C12 4 C13 C14 C15 S1 CONECT C14 4 C12 H3 H4 H5 CONECT C15 4 C12 H6 H7 H8 CONECT S1 2 C12 C11 CONECT N2 3 C13 C11 C10 CONECT C11 4 S1 N2 C9 H10 CONECT C10 4 N2 O4 C9 H11 CONECT O4 2 C10 H12 CONECT C9 4 C11 C10 N1 H13 CONECT N1 3 C9 C8 H14 CONECT C8 3 N1 O6 C7 CONECT O6 1 C8 CONECT C7 4 C8 C17 C1 H15 CONECT C17 3 C7 O2 O3 CONECT O2 2 C17 H16 CONECT O3 1 C17 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H17 CONECT C2 3 C1 C3 H18 CONECT C3 3 C2 C4 H19 CONECT C4 3 C3 C5 H20 CONECT C5 3 C6 C4 H21 CONECT H1 1 O5 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 O4 CONECT H13 1 C9 CONECT H14 1 N1 CONECT H15 1 C7 CONECT H16 1 O2 CONECT H17 1 C6 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C5 END HET 0JM 46 HETSYN 0JM Carbenicillin HETNAM 0JM (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}- HETNAM 2 0JM 7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan HETNAM 3 0JM e-2-carboxylic acid FORMUL 0JM C17 H20 N2 O6 S1 RESIDUE 0JN 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAX CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAY H2 H3 H4 CONECT CAB 4 CAY H5 H6 H7 CONECT CAE 3 CAF CAI H8 CONECT CAF 3 CAE CAK H9 CONECT CAG 3 CAH CAJ H10 CONECT CAH 3 CAG CAR H11 CONECT CAI 3 CAE CAT H12 CONECT CAJ 3 CAG CAT H13 CONECT CAR 3 CAH CAM CAU CONECT CAS 3 C5 NAP CAM CONECT CAT 3 CAI CAJ CAU CONECT NAX 3 C4 CAY NAP CONECT CAY 4 CAA CAB NAX CAC CONECT CAC 4 CAY H14 H15 H16 CONECT NAP 2 CAS NAX CONECT NAD 3 C6 H17 H18 CONECT CAM 4 CAR CAS H19 H20 CONECT CAU 3 CAR CAT CAK CONECT CAK 3 CAF CAU H21 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 NAD CONECT H18 1 NAD CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAK END HET 0JN 46 HETNAM 0JN 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4- HETNAM 2 0JN d]pyrimidin-4-amine FORMUL 0JN C20 H21 N5 RESIDUE 0JO 34 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 3 C CB N CONECT CB 3 CA H2 H3 CONECT N 2 CA C4A CONECT C4A 3 N C4 H4 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H5 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H6 H7 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H9 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H10 H11 CONECT OP4 2 C5A P CONECT P 4 OP4 OP3 OP1 OP2 CONECT OP3 1 P CONECT OP1 2 P H12 CONECT OP2 2 P H13 CONECT H1 1 OXT CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 C4A CONECT H5 1 O3 CONECT H6 1 C2A CONECT H7 1 C2A CONECT H8 1 C2A CONECT H9 1 C6 CONECT H10 1 C5A CONECT H11 1 C5A xxCONECT H12 1 OP1 xxCONECT H13 1 OP2 END HET 0JO 34 HETNAM 0JO 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr HETNAM 2 0JO idin-4-yl}methylidene]amino}prop-2-enoic acid FORMUL 0JO C11 H13 N2 O7 P1 RESIDUE 0JP 37 CONECT C17 3 C16 C18 H17 CONECT C2 3 C3 C1 H2 CONECT C11 3 C10 N12 H11 CONECT C7 3 N8 N6 H7 CONECT C13 3 N12 S14 H13 CONECT C16 3 C17 C3 C15 CONECT C3 3 C2 C16 C4 CONECT C18 3 C17 C1 O19 CONECT C1 3 C2 C18 O20 CONECT C9 3 C15 C10 N8 CONECT C15 3 C16 C9 N6 CONECT C10 3 C11 C9 S14 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 N6 H52 H51 CONECT C22 4 O19 H223 H221 H222 CONECT C21 4 O20 H213 H212 H211 CONECT N12 2 C11 C13 CONECT N8 2 C7 C9 CONECT N6 3 C7 C15 C5 CONECT O19 2 C18 C22 CONECT O20 2 C1 C21 CONECT S14 2 C13 C10 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H223 1 C22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H211 1 C21 END HET 0JP 37 HETNAM 0JP 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5 HETNAM 2 0JP ,1-a]isoquinoline FORMUL 0JP C16 H15 N3 O2 S1 RESIDUE 0JQ 61 CONECT C11 4 O2 H1 H2 H3 CONECT O2 2 C11 C9 CONECT C9 3 O2 C5 C6 CONECT C5 3 C9 C2 H4 CONECT C6 3 C9 O1 C3 CONECT O1 2 C6 C10 CONECT C10 4 O1 H5 H6 H7 CONECT C3 3 C6 C1 H8 CONECT C1 3 C3 C2 C4 CONECT C2 3 C5 C1 N1 CONECT N1 2 C2 N2 CONECT N2 2 N1 C7 CONECT C7 3 N2 C4 H9 CONECT C4 3 C1 C7 C8 CONECT C8 3 C4 C12 C15 CONECT C12 3 C8 C13 H10 CONECT C13 3 C12 C16 C14 CONECT C16 4 C13 H11 H12 H13 CONECT C15 3 C8 N3 H14 CONECT N3 2 C15 C14 CONECT C14 3 C13 N3 N4 CONECT N4 3 C14 C24 C20 CONECT C24 4 N4 C23 H15 H16 CONECT C23 4 C24 C22 H17 H18 CONECT C20 4 N4 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C23 C21 C18 H23 CONECT C18 4 C22 C17 C19 O3 CONECT C17 4 C18 H24 H25 H26 CONECT C19 4 C18 H27 H28 H29 CONECT O3 2 C18 H30 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C5 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C3 CONECT H9 1 C7 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 O3 END HET 0JQ 61 HETNAM 0JQ 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2- HETNAM 2 0JQ yl]piperidin-4-yl}propan-2-ol FORMUL 0JQ C24 H30 N4 O3 RESIDUE 0JR 45 CONECT OAE 1 CAU CONECT CAU 3 OAE CAV NAR CONECT CAV 4 CAU OAG CAW H13 CONECT OAG 2 CAV H14 CONECT CAW 4 CAV CAB CAC CAP CONECT CAB 4 CAW H15 H16 H17 CONECT CAC 4 CAW H18 H19 H20 CONECT CAP 4 CAW OAS H21 H22 CONECT OAS 2 CAP H23 CONECT NAR 3 CAU CAN H12 CONECT CAN 4 NAR CAO H11 H10 CONECT CAO 4 CAN CAT H8 H9 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H7 CONECT CAM 4 NAQ CAL H5 H6 CONECT CAL 3 CAM C2 C4 CONECT C2 3 CAL N1 H4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H3 CONECT C5 3 C6 C4 H2 CONECT C4 3 CAL C5 H1 CONECT H13 1 CAV CONECT H14 1 OAG CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 OAS CONECT H12 1 NAR CONECT H11 1 CAN CONECT H10 1 CAN CONECT H8 1 CAO CONECT H9 1 CAO CONECT H7 1 NAQ CONECT H5 1 CAM CONECT H6 1 CAM CONECT H4 1 C2 CONECT H3 1 C6 CONECT H2 1 C5 CONECT H1 1 C4 END HET 0JR 45 HETNAM 0JR (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3- HETNAM 2 0JR ylmethyl)amino]propyl}butanamide FORMUL 0JR C15 H23 N3 O4 RESIDUE 0JT 25 CONECT N22 3 C18 H29 H2 CONECT C18 4 N22 C19 C17 H30 CONECT C19 4 C18 C21 C20 H31 CONECT C21 4 C19 H32 H33 H34 CONECT C20 4 C19 H35 H36 H37 CONECT C17 4 C18 C16 H38 H39 CONECT C16 4 C17 C14 H40 H41 CONECT C14 3 C16 O15 OXT CONECT O15 1 C14 CONECT H29 1 N22 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C17 CONECT H39 1 C17 CONECT H40 1 C16 CONECT H41 1 C16 CONECT H2 1 N22 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 0JT 25 HETNAM 0JT (4R)-4-amino-5-methylhexanoic acid FORMUL 0JT C7 H15 N1 O2 RESIDUE 0JU 20 CONECT C 3 NF CA H1 CONECT NF 2 C H2 CONECT CA 4 C N CB H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CD H9 H10 CONECT CD 3 CG OE NE CONECT OE 1 CD CONECT NE 3 CD H11 H12 CONECT H1 1 C CONECT H2 1 NF CONECT H3 1 CA CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG CONECT H11 1 NE CONECT H12 1 NE END HET 0JU 20 HETNAM 0JU (4S,5Z)-4-amino-5-iminopentanamide FORMUL 0JU C5 H11 N3 O1 RESIDUE 0JV 87 CONECT O39 2 C40 C2 CONECT C40 4 O39 H1 H2 H3 CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 H14 H15 H16 CONECT C16 4 N11 C17 H17 H18 CONECT C17 4 C16 O18 C19 H19 CONECT O18 2 C17 H20 CONECT C19 4 C17 N20 C32 H21 CONECT N20 3 C19 C21 H22 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H23 CONECT C25 4 C24 C26 H24 H25 CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H27 H28 CONECT C29 4 C28 C30 N41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H32 CONECT N41 3 C29 C42 H33 CONECT C42 3 N41 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 C45 CONECT C45 4 O44 H34 H35 H36 CONECT C32 4 C19 C38 H37 H38 CONECT C33 3 C34 C38 H39 CONECT C34 3 C33 C35 H40 CONECT C35 3 C34 C36 H41 CONECT C36 3 C35 C37 H42 CONECT C37 3 C36 C38 H43 CONECT C38 3 C32 C33 C37 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C19 CONECT H22 1 N20 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 N41 CONECT H34 1 C45 CONECT H35 1 C45 CONECT H36 1 C45 CONECT H37 1 C32 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C37 END HET 0JV 87 HETNAM 0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphen HETNAM 2 0JV yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl- HETNAM 3 0JV butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyc HETNAM 4 0JV lopenta[b]furan-3-yl]carbamate FORMUL 0JV C31 H43 N3 O9 S1 RESIDUE 0JW 25 CONECT N2 1 C12 CONECT C12 2 N2 C10 CONECT C10 3 C12 C11 C9 CONECT C11 4 C10 O14 N12 H1 CONECT O14 2 C11 H2 CONECT N12 3 C11 H3 H4 CONECT C9 3 C10 C5 H6 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H7 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C1 C3 O8 CONECT O8 2 C2 H11 CONECT H1 1 C11 CONECT H2 1 O14 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H6 1 C9 CONECT H7 1 C6 CONECT H8 1 O7 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 O8 END HET 0JW 25 HETNAM 0JW (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxypheny HETNAM 2 0JW l)prop-2-enenitrile FORMUL 0JW C10 H10 N2 O3 RESIDUE 0JX 24 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 3 C27 C13 H9 CONECT C13 3 C30 O33 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H9 1 C30 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0JX 24 HETNAM 0JX (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate FORMUL 0JX C4 H10 O8 P2 RESIDUE 0JY 25 CONECT O 1 C CONECT C 3 O CA O1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAI H6 H7 CONECT CAI 4 CB CAB CAC CAA CONECT CAB 4 CAI H8 H9 H10 CONECT CAC 4 CAI H11 H12 H13 CONECT CAA 4 CAI H14 H15 H16 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT O1 2 C H1 CONECT H1 1 O1 END HET 0JY 25 HETNAM 0JY 4-methyl-L-leucine FORMUL 0JY C7 H15 N1 O2 RESIDUE 0JZ 66 CONECT SE1 2 C05 C07 CONECT SE2 2 C12 C14 CONECT SE3 2 C19 C21 CONECT C01 3 C02 C21 N22 CONECT C02 3 C01 N03 O25 CONECT N03 3 C02 C04 HN03 CONECT C04 4 N03 C05 C28 H04 CONECT C05 3 SE1 C04 N24 CONECT C07 3 SE1 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 3 C08 N10 O26 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C31 H11 CONECT C12 3 SE2 C11 N23 CONECT C14 3 SE2 C15 H14 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 N17 O27 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 SE3 C18 N22 CONECT C21 3 SE3 C01 H21 CONECT N22 2 C01 C19 CONECT N23 2 C12 C15 CONECT N24 2 C05 C08 CONECT O25 1 C02 CONECT O26 1 C09 CONECT O27 1 C16 CONECT C28 4 C04 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 4 C11 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C18 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT HN03 1 N03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0JZ 66 HETSYN 0JZ cyclic-tris-(R)-valineselenazole, QZ59-RRR HETNAM 0JZ (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena HETNAM 2 0JZ -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12, HETNAM 3 0JZ 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2, HETNAM 4 0JZ 9,16-trione FORMUL 0JZ C24 H30 N6 O3 Se3 RESIDUE 0K0 52 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 N24 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C1 C8 N9 CONECT C8 3 C7 N10 H5 CONECT N10 2 C8 C12 CONECT C11 3 C12 N9 C13 CONECT C12 3 N10 C11 N23 CONECT O14 1 C13 CONECT C16 4 C17 N15 H6 H7 CONECT C17 4 C16 C18 C19 H8 CONECT C18 4 C17 C20 H9 H10 CONECT C19 4 C17 C21 H11 H12 CONECT C21 4 C19 N22 H13 H14 CONECT N22 3 C21 C20 H15 CONECT O26 1 S25 CONECT C27 4 S25 H17 H18 H19 CONECT O28 1 S25 CONECT S25 4 O26 C27 O28 N24 CONECT N24 3 C4 S25 H20 CONECT N9 2 C7 C11 CONECT N23 3 C12 H21 H22 CONECT C13 3 C11 O14 N15 CONECT N15 3 C16 C13 H23 CONECT C20 4 C18 N22 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N22 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 N24 CONECT H21 1 N23 CONECT H22 1 N23 CONECT H23 1 N15 CONECT H24 1 C20 CONECT H25 1 C20 END HET 0K0 52 HETNAM 0K0 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidi HETNAM 2 0K0 n-4-ylmethyl)pyrazine-2-carboxamide FORMUL 0K0 C18 H24 N6 O3 S1 RESIDUE 0K1 61 CONECT C1 3 C2 C3 C12 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C17 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C8 N13 N9 CONECT C8 3 C7 N10 C14 CONECT N10 2 C8 C12 CONECT C11 3 C12 N9 H5 CONECT C12 3 C1 N10 C11 CONECT N13 3 C7 H6 H7 CONECT C17 3 C4 C18 C19 CONECT C18 3 C17 N20 H8 CONECT C19 3 C17 N21 H9 CONECT C23 4 C24 C27 N16 H10 CONECT C24 4 C23 C25 C26 H11 CONECT C27 4 C23 C29 C28 H12 CONECT C30 4 C32 O33 C28 C25 CONECT C31 4 C32 C29 C26 H13 CONECT C32 4 C30 C31 H14 H15 CONECT O15 1 C14 CONECT C14 3 C8 O15 N16 CONECT N16 3 C23 C14 H16 CONECT C29 4 C27 C31 H17 H18 CONECT O33 2 C30 H19 CONECT C28 4 C27 C30 H20 H21 CONECT C25 4 C24 C30 H22 H23 CONECT C26 4 C24 C31 H24 H25 CONECT N9 2 C7 C11 CONECT N21 2 C19 N20 CONECT N20 3 C18 N21 C22 CONECT C22 4 N20 H26 H27 H28 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 N13 CONECT H7 1 N13 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C31 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 N16 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 O33 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 END HET 0K1 61 HETNAM 0K1 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2 HETNAM 2 0K1 r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxam HETNAM 3 0K1 ide FORMUL 0K1 C25 H28 N6 O2 RESIDUE 0K2 24 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 1 P13 CONECT O14 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 3 C30 O33 H10 CONECT O33 1 C13 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O14 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 END HET 0K2 24 HETNAM 0K2 4-oxobutyl trihydrogen diphosphate FORMUL 0K2 C4 H10 O8 P2 RESIDUE 0K3 112 CONECT O2 1 P CONECT P 4 O2 O O1 O3 CONECT O 2 P H1 CONECT O1 2 P H2 CONECT O3 2 P C CONECT C 4 O3 C1 H3 H4 CONECT C1 3 C C2 H5 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H6 H7 H8 CONECT C4 4 C2 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 3 C5 C7 H13 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H14 H15 H16 CONECT C9 4 C7 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H22 H23 H24 CONECT C14 4 C12 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 3 C15 C17 H29 CONECT C17 3 C16 C39 C18 CONECT C39 4 C17 H30 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 C20 H35 H36 CONECT C20 3 C19 C21 H37 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H38 H39 H40 CONECT C23 4 C21 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 3 C24 C26 H45 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H46 H47 H48 CONECT C28 4 C26 C29 H49 H50 CONECT C29 4 C28 C30 H51 H52 CONECT C30 3 C29 C31 H53 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H54 H55 H56 CONECT C33 4 C31 C34 H57 H58 CONECT C34 4 C33 C35 H59 H60 CONECT C35 3 C34 C36 H61 CONECT C36 3 C35 C38 C37 CONECT C38 4 C36 H62 H63 H64 CONECT C37 4 C36 H65 H66 H67 CONECT H1 1 O CONECT H2 1 O1 CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C22 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C27 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C32 CONECT H55 1 C32 CONECT H56 1 C32 CONECT H57 1 C33 CONECT H58 1 C33 CONECT H59 1 C34 CONECT H60 1 C34 CONECT H61 1 C35 CONECT H62 1 C38 CONECT H63 1 C38 CONECT H64 1 C38 CONECT H65 1 C37 CONECT H66 1 C37 CONECT H67 1 C37 END HET 0K3 112 HETNAM 0K3 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam HETNAM 2 0K3 ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihy HETNAM 3 0K3 drogen phosphate FORMUL 0K3 C40 H67 O4 P1 RESIDUE 0K5 57 CONECT C35 3 C34 C30 H1 CONECT C33 3 C34 C32 H2 CONECT C34 3 C35 C33 H3 CONECT C32 3 C33 C31 H4 CONECT C4 3 C7 N18 H5 CONECT C7 3 C4 C5 C17 CONECT C6 3 C8 C1 C14 CONECT C9 3 C3 C2 H6 CONECT C13 4 C5 N19 H7 H8 CONECT C8 3 C6 C3 N20 CONECT C16 4 C11 H9 H10 H11 CONECT C3 3 C9 C8 H12 CONECT C31 3 C32 C30 H13 CONECT C1 3 C6 C2 H14 CONECT C5 3 C7 C13 C10 CONECT C30 3 C35 C31 O29 CONECT C2 3 C9 C1 O29 CONECT C10 3 C5 C11 O25 CONECT C11 3 C16 C10 N18 CONECT C14 3 C6 C15 H15 CONECT C15 3 C14 C12 N19 CONECT C12 3 C15 N20 O23 CONECT C17 4 C7 O27 H16 H17 CONECT N18 2 C4 C11 CONECT N20 3 C8 C12 O26 CONECT N19 3 C13 C15 H18 CONECT O22 2 P28 H19 CONECT O24 1 P28 CONECT O23 1 C12 CONECT O21 2 P28 H20 CONECT O25 2 C10 H21 CONECT O26 2 N20 H22 CONECT O29 2 C30 C2 CONECT O27 2 C17 P28 CONECT P28 4 O22 O24 O21 O27 CONECT H1 1 C35 CONECT H2 1 C33 CONECT H3 1 C34 CONECT H4 1 C32 CONECT H5 1 C4 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C3 CONECT H13 1 C31 CONECT H14 1 C1 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 N19 xxCONECT H19 1 O22 xxCONECT H20 1 O21 CONECT H21 1 O25 CONECT H22 1 O26 END HET 0K5 57 HETNAM 0K5 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroqu HETNAM 2 0K5 inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d HETNAM 3 0K5 ihydrogen phosphate FORMUL 0K5 C23 H22 N3 O8 P1 RESIDUE 0K6 63 CONECT O2 1 C19 CONECT C19 3 O2 N7 C18 CONECT N7 3 C19 H1 H2 CONECT C18 3 C19 N6 C20 CONECT N6 3 C18 C13 C12 CONECT C13 4 N6 C17 C14 H3 CONECT C17 4 C13 C16 H4 H5 CONECT C16 4 C17 C15 H6 H7 CONECT C15 4 C16 C14 H8 H9 CONECT C14 4 C13 C15 H10 H11 CONECT C20 3 C18 C21 H12 CONECT C21 3 C20 C12 C22 CONECT C12 3 N6 C21 N5 CONECT N5 2 C12 C11 CONECT C22 3 C21 N8 H13 CONECT N8 2 C22 C11 CONECT C11 3 N5 N8 N4 CONECT N4 3 C11 C10 H14 CONECT C10 3 N4 C9 C23 CONECT C9 3 C10 N3 H15 CONECT N3 3 C9 C8 C7 CONECT C8 4 N3 H16 H17 H18 CONECT C23 3 C10 C7 H19 CONECT C7 3 N3 C23 C1 CONECT C1 3 C7 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C6 C2 CONECT C6 4 N1 C5 H20 H21 CONECT C5 4 C6 N2 H22 H23 CONECT N2 3 C5 C4 C3 CONECT C4 4 N2 H25 H26 H27 CONECT C3 4 N2 C2 H28 H29 CONECT C2 4 N1 C3 H30 H31 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 N4 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C23 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 END HET 0K6 63 HETNAM 0K6 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)c HETNAM 2 0K6 arbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimid HETNAM 3 0K6 ine-6-carboxamide FORMUL 0K6 C23 H30 N8 O2 RESIDUE 0K7 24 CONECT CAF 3 CAD CAM H1 CONECT CAD 3 CAF CAL H2 CONECT CAL 3 CAD CAA CAE CONECT CAA 4 CAL H3 H4 H5 CONECT CAE 3 CAL CAG H6 CONECT CAG 3 CAE CAM H7 CONECT CAM 3 CAF CAG CAO CONECT CAO 3 CAM NAI SAJ CONECT NAI 2 CAO CAN CONECT SAJ 2 CAO CAH CONECT CAH 3 SAJ CAN H8 CONECT CAN 3 NAI CAH CAK CONECT CAK 3 CAN OAC OAB CONECT OAC 2 CAK H9 CONECT OAB 1 CAK CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 OAC END HET 0K7 24 HETSYN 0K7 MO07123 HETNAM 0K7 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid FORMUL 0K7 C11 H9 N1 O2 S1 RESIDUE 0K9 86 CONECT C24 4 C25 C18 H1 H2 CONECT C25 4 C24 C26 H3 H4 CONECT C26 4 C25 C18 H5 H6 CONECT C18 4 C24 C26 C19 O17 CONECT C19 4 C18 C14 H7 H8 CONECT O17 2 C18 C16 CONECT C16 3 O17 N23 C15 CONECT N23 2 C16 C22 CONECT C22 3 N23 C21 H9 CONECT C21 3 C22 C27 C20 CONECT C27 4 C21 C28 H10 H11 CONECT C28 4 C27 C30 C31 C29 CONECT C30 4 C28 H12 H13 H14 CONECT C31 4 C28 H15 H16 H17 CONECT C29 4 C28 H18 H19 H20 CONECT C20 3 C21 C15 H21 CONECT C15 3 C16 C20 C14 CONECT C14 4 C19 C15 N4 H22 CONECT N4 3 C14 C3 H23 CONECT C3 4 N4 C2 H25 H26 CONECT C2 4 C3 O5 C1 H27 CONECT O5 2 C2 H28 CONECT C1 4 C2 N6 C7 H29 CONECT N6 3 C1 C33 H30 CONECT C33 3 N6 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C42 O36 H31 CONECT C42 4 C35 H32 H33 H34 CONECT O36 2 C35 C37 CONECT C37 4 O36 H35 H36 H37 CONECT C7 4 C1 C8 H38 H39 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H40 CONECT C13 3 C8 C12 H41 CONECT C12 3 C13 C11 H42 CONECT C11 3 C12 C10 H43 CONECT C10 3 C9 C11 C32 CONECT C32 3 C10 N38 S41 CONECT N38 2 C32 C39 CONECT C39 3 N38 C40 H44 CONECT C40 3 C39 S41 H45 CONECT S41 2 C32 C40 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C20 CONECT H22 1 C14 CONECT H23 1 N4 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C2 CONECT H28 1 O5 CONECT H29 1 C1 CONECT H30 1 N6 CONECT H31 1 C35 CONECT H32 1 C42 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C37 CONECT H38 1 C7 CONECT H39 1 C7 CONECT H40 1 C9 CONECT H41 1 C13 CONECT H42 1 C12 CONECT H43 1 C11 CONECT H44 1 C39 CONECT H45 1 C40 END HET 0K9 86 HETNAM 0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4' HETNAM 2 0K9 -dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4' HETNAM 3 0K9 -yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]buta HETNAM 4 0K9 n-2-yl}-2-methoxypropanamide FORMUL 0K9 C33 H44 N4 O4 S1 RESIDUE 0KA 8 CONECT AG1 3 S1 S3 S4 CONECT FE1 3 S1 S2 S4 CONECT FE2 3 S2 S3 S4 CONECT FE3 3 S1 S2 S3 CONECT S1 3 AG1 FE1 FE3 CONECT S2 3 FE1 FE2 FE3 CONECT S3 3 AG1 FE2 FE3 CONECT S4 3 AG1 FE1 FE2 END HET 0KA 8 HETNAM 0KA SILVER/IRON/SULFUR CLUSTER FORMUL 0KA Ag1 Fe3 S4 RESIDUE 0KB 38 CONECT OAW 2 PAV H1 CONECT PAV 4 OAW OAY OAX CAQ CONECT OAY 1 PAV CONECT OAX 2 PAV H2 CONECT CAQ 3 PAV CAR CAP CONECT CAR 3 CAQ CAS H3 CONECT CAS 3 CAR CAT H4 CONECT CAT 3 CAS CAU H5 CONECT CAU 3 CAT CAP H6 CONECT CAP 3 CAQ CAU OAO CONECT OAO 2 CAP CAA CONECT CAA 4 OAO CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CAK CAH CONECT CAK 4 CAG FAM FAN FAL CONECT FAM 1 CAK CONECT FAN 1 CAK CONECT FAL 1 CAK CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CAJ H12 CONECT CAJ 3 CAE CAI H13 CONECT H1 1 OAW CONECT H2 1 OAX CONECT H3 1 CAR CONECT H4 1 CAS CONECT H5 1 CAT CONECT H6 1 CAU CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ END HET 0KB 38 HETNAM 0KB [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)ph HETNAM 2 0KB enyl]phosphonic acid FORMUL 0KB C15 H13 F3 N1 O5 P1 RESIDUE 0KC 38 CONECT CAS 4 CAR CAP H1 H2 CONECT CAR 4 CAS CAQ H3 H4 CONECT CAQ 4 CAR CAT H5 H6 CONECT CAT 4 CAQ CAP H7 H8 CONECT CAP 4 CAS CAT NAN H9 CONECT NAN 3 CAP CAM H10 CONECT CAM 3 NAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM OAK H11 H12 CONECT OAK 2 CAL CAB CONECT CAB 3 OAK CAA CAC CONECT CAA 3 CAB CAF H13 CONECT CAF 3 CAA CAE H14 CONECT CAE 3 CAF CAD H15 CONECT CAD 3 CAE CAC H16 CONECT CAC 3 CAB CAD PAG CONECT PAG 4 CAC OAI OAJ OAH CONECT OAI 2 PAG H17 CONECT OAJ 1 PAG CONECT OAH 2 PAG H18 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAP CONECT H10 1 NAN CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAA CONECT H14 1 CAF CONECT H15 1 CAE CONECT H16 1 CAD xxCONECT H17 1 OAI xxCONECT H18 1 OAH END HET 0KC 38 HETNAM 0KC {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic HETNAM 2 0KC acid FORMUL 0KC C13 H18 N1 O5 P1 RESIDUE 0KD 34 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 S3 H2 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 H3 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 N7 N10 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 C9 N11 CONECT C9 3 C8 N10 C14 CONECT N10 2 C6 C9 CONECT N11 2 C8 C12 CONECT C12 3 N11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H8 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 N21 H11 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H12 CONECT O23 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 N7 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C22 END HET 0KD 34 HETNAM 0KD N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyr HETNAM 2 0KD idine-7-carboxamide FORMUL 0KD C16 H11 N5 O1 S1 RESIDUE 0KE 50 CONECT C14 3 C13 C1 H1 CONECT C13 3 C14 C12 H2 CONECT C15 3 C16 C12 H3 CONECT C21 3 C22 N20 H4 CONECT C1 3 C14 C16 C2 CONECT C22 3 C21 C17 C25 CONECT C17 3 C22 C18 C11 CONECT C16 3 C15 C1 N5 CONECT C12 3 C13 C15 O9 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C24 N20 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 N8 CONECT C4 3 C3 N5 O7 CONECT C24 4 C19 H6 H7 H8 CONECT C10 4 O9 H9 H10 H11 CONECT C11 4 C17 N8 H12 H13 CONECT C25 4 C22 O26 H14 H15 CONECT N20 2 C21 C19 CONECT N5 3 C16 C4 O6 CONECT N8 3 C3 C11 H16 CONECT O29 2 P27 H17 CONECT O30 2 P27 H18 CONECT O7 1 C4 CONECT O28 1 P27 CONECT O23 2 C18 H19 CONECT O6 2 N5 H20 CONECT O9 2 C12 C10 CONECT O26 2 C25 P27 CONECT P27 4 O29 O30 O28 O26 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 C2 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 N8 xxCONECT H17 1 O29 xxCONECT H18 1 O30 CONECT H19 1 O23 CONECT H20 1 O6 END HET 0KE 50 HETNAM 0KE (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqu HETNAM 2 0KE inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d HETNAM 3 0KE ihydrogen phosphate FORMUL 0KE C18 H20 N3 O8 P1 RESIDUE 0KF 53 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 C5 H2 CONECT C2 3 C3 C1 H3 CONECT C6 3 C5 C1 H4 CONECT C11 3 C10 C12 H5 CONECT C23 3 C24 N22 H6 CONECT C5 3 C4 C6 N7 CONECT C1 3 C2 C6 O17 CONECT C10 3 C11 C8 N14 CONECT C12 3 C11 C16 N13 CONECT C24 3 C23 N25 N26 CONECT C21 3 C20 N25 N22 CONECT C20 3 C21 C19 H7 CONECT C19 3 C20 C18 H8 CONECT C18 3 C19 N32 O17 CONECT C8 3 C10 N7 O9 CONECT C27 3 C29 N26 O28 CONECT C30 4 C31 C29 H9 H10 CONECT C31 4 C30 C29 H11 H12 CONECT C29 4 C27 C30 C31 H13 CONECT C16 4 C12 H14 H15 H16 CONECT C15 4 N14 H17 H18 H19 CONECT N13 2 C12 N14 CONECT N25 2 C24 C21 CONECT N32 2 C18 N22 CONECT N22 3 C23 C21 N32 CONECT N14 3 C10 C15 N13 CONECT N7 3 C5 C8 H20 CONECT N26 3 C24 C27 H21 CONECT O9 1 C8 CONECT O28 1 C27 CONECT O17 2 C1 C18 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C23 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C29 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 N7 CONECT H21 1 N26 END HET 0KF 53 HETNAM 0KF N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyri HETNAM 2 0KF dazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carbo HETNAM 3 0KF xamide FORMUL 0KF C22 H21 N7 O3 RESIDUE 0KG 41 CONECT CAT 4 CAS CAP H1 H2 CONECT CAS 4 CAT CAR H3 H4 CONECT CAR 4 CAS CAQ H5 H6 CONECT CAQ 4 CAR CAU H7 H8 CONECT CAU 4 CAQ CAP H9 H10 CONECT CAP 4 CAT CAU NAN H11 CONECT NAN 3 CAP CAM H12 CONECT CAM 3 NAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM OAK H13 H14 CONECT OAK 2 CAL CAB CONECT CAB 3 OAK CAA CAC CONECT CAA 3 CAB CAF H15 CONECT CAF 3 CAA CAE H16 CONECT CAE 3 CAF CAD H17 CONECT CAD 3 CAE CAC H18 CONECT CAC 3 CAB CAD PAG CONECT PAG 4 CAC OAI OAJ OAH CONECT OAI 2 PAG H19 CONECT OAJ 2 PAG H20 CONECT OAH 1 PAG CONECT H1 1 CAT CONECT H2 1 CAT CONECT H3 1 CAS CONECT H4 1 CAS CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAP CONECT H12 1 NAN CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAA CONECT H16 1 CAF CONECT H17 1 CAE CONECT H18 1 CAD xxCONECT H19 1 OAI xxCONECT H20 1 OAJ END HET 0KG 41 HETNAM 0KG {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic a HETNAM 2 0KG cid FORMUL 0KG C14 H20 N1 O5 P1 RESIDUE 0KH 35 CONECT OAC 2 PAW H1 CONECT PAW 4 OAC OAD OAB CAV CONECT OAD 2 PAW H2 CONECT OAB 1 PAW CONECT CAV 3 PAW CAM CAU CONECT CAM 3 CAV CAH H3 CONECT CAH 3 CAM CAG H4 CONECT CAG 3 CAH CAL H5 CONECT CAL 3 CAG CAU H6 CONECT CAU 3 CAV CAL OAP CONECT OAP 2 CAU CAN CONECT CAN 4 OAP CAQ H7 H8 CONECT CAQ 3 CAN OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS H9 CONECT CAS 3 NAO CAT CAK CONECT CAT 3 CAS CL1 CAR CONECT CL1 1 CAT CONECT CAR 3 CAT CL2 CAJ CONECT CL2 1 CAR CONECT CAJ 3 CAR CAI H10 CONECT CAI 3 CAJ CAK H11 CONECT CAK 3 CAS CAI H12 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAM CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 NAO CONECT H10 1 CAJ CONECT H11 1 CAI CONECT H12 1 CAK END HET 0KH 35 HETNAM 0KH (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph HETNAM 2 0KH osphonic acid FORMUL 0KH C14 H12 Cl2 N1 O5 P1 RESIDUE 0KJ 76 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 C24 H1 CONECT C24 4 N29 C25 C22 H2 CONECT C25 4 C24 C26 H3 H4 CONECT C26 4 C27 C25 H5 H6 CONECT C22 4 C24 O23 H7 H8 CONECT O23 2 C22 C21 CONECT C21 3 O23 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 H9 CONECT C19 4 N20 C32 C17 H10 CONECT C32 4 C19 C38 H11 H12 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H13 CONECT C36 3 C37 C35 H14 CONECT C35 3 C36 C34 H15 CONECT C34 3 C35 C33 H16 CONECT C33 3 C38 C34 H17 CONECT C17 4 C19 O18 C16 H18 CONECT O18 2 C17 H19 CONECT C16 4 C17 N11 H20 H21 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H22 H23 CONECT C13 4 C12 C14 C15 H24 CONECT C14 4 C13 H25 H26 H27 CONECT C15 4 C13 C18 H28 H29 CONECT C18 4 C15 H30 H31 H32 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H33 CONECT C7 3 C6 C2 H34 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H36 CONECT N1 2 C1 C2 CONECT C2 3 C7 C3 N1 CONECT H1 1 N29 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 N20 CONECT H10 1 C19 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H13 1 C37 CONECT H14 1 C36 CONECT H15 1 C35 CONECT H16 1 C34 CONECT H17 1 C33 CONECT H18 1 C17 CONECT H19 1 O18 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C18 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C6 CONECT H34 1 C7 CONECT H35 1 C4 CONECT H36 1 C1 END HET 0KJ 76 HETNAM 0KJ [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benz HETNAM 2 0KJ othiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydr HETNAM 3 0KJ oxy-1-phenylbutan-2-yl]carbamate FORMUL 0KJ C28 H36 N4 O6 S2 RESIDUE 0KK 35 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H16 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 H15 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 N1 END HET 0KK 35 HETNAM 0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one FORMUL 0KK C16 H15 N3 O1 RESIDUE 0KL 56 CONECT O3G 2 PG H1 CONECT PG 4 O3G O2G O1G O3B CONECT O2G 2 PG H2 CONECT O1G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C6 3 N1 C5 H14 CONECT C5 3 C6 C4 C29 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 4 C30 C32 H15 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 H21 H22 CONECT H1 1 O3G CONECT H2 1 O2G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 C6 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N34 CONECT H22 1 N34 END HET 0KL 56 HETNAM 0KL 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydr HETNAM 2 0KL ogen triphosphate) FORMUL 0KL C14 H22 N3 O14 P3 RESIDUE 0KM 49 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H22 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C19 CONECT C16 3 C11 C15 H14 CONECT C17 3 C21 C22 H15 CONECT C18 3 C19 C22 H16 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H17 CONECT C21 3 C17 C20 H18 CONECT C22 3 C17 C18 O2 CONECT O2 2 C22 C23 CONECT C23 4 O2 H19 H20 H21 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 N1 END HET 0KM 49 HETNAM 0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5- HETNAM 2 0KM phenylimidazolidin-4-one FORMUL 0KM C23 H21 N3 O2 RESIDUE 0KN 83 CONECT C29 4 C30 C18 H1 H2 CONECT C30 4 C29 C31 H3 H4 CONECT C31 4 C30 C18 H5 H6 CONECT C18 4 C29 C31 C19 O17 CONECT C19 4 C18 C6 H7 H8 CONECT O17 2 C18 C16 CONECT C16 3 O17 N23 C15 CONECT N23 2 C16 C22 CONECT C22 3 N23 C21 H9 CONECT C21 3 C22 C24 C20 CONECT C24 4 C21 C25 H10 H11 CONECT C25 4 C24 C27 C28 C26 CONECT C27 4 C25 H12 H13 H14 CONECT C28 4 C25 H15 H16 H17 CONECT C26 4 C25 H18 H19 H20 CONECT C20 3 C21 C15 H21 CONECT C15 3 C16 C20 C6 CONECT C6 4 C19 C15 N5 H22 CONECT N5 3 C6 C4 H23 CONECT C4 4 N5 C3 H25 H26 CONECT C3 4 C4 O14 C2 H27 CONECT O14 2 C3 H28 CONECT C2 4 C3 N1 C7 H29 CONECT N1 3 C2 C35 H30 CONECT C35 3 N1 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 O39 H31 CONECT C38 4 C37 H32 H33 H34 CONECT O39 2 C37 C40 CONECT C40 4 O39 H35 H36 H37 CONECT C7 4 C2 C8 H38 H39 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H40 CONECT C10 3 C9 O32 C11 CONECT O32 2 C10 C33 CONECT C33 4 O32 O34 H41 H42 CONECT O34 2 C33 C11 CONECT C11 3 C10 O34 C12 CONECT C12 3 C11 C13 H43 CONECT C13 3 C8 C12 H44 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C31 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C20 CONECT H22 1 C6 CONECT H23 1 N5 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C3 CONECT H28 1 O14 CONECT H29 1 C2 CONECT H30 1 N1 CONECT H31 1 C37 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C40 CONECT H36 1 C40 CONECT H37 1 C40 CONECT H38 1 C7 CONECT H39 1 C7 CONECT H40 1 C9 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C12 CONECT H44 1 C13 END HET 0KN 83 HETSYN 0KN (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy- HETSYN 2 0KN 4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2' HETSYN 3 0KN -pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methox HETSYN 4 0KN ypropanamide HETNAM 0KN (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-( HETNAM 2 0KN 2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2' HETNAM 3 0KN -pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl HETNAM 4 0KN ]-2-methoxypropanamide FORMUL 0KN C31 H43 N3 O6 RESIDUE 0KO 61 CONECT C31 4 O30 H1 H2 H3 CONECT O30 2 C31 C27 CONECT C27 3 O30 C28 N26 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT N26 2 C27 C25 CONECT C25 3 N26 C24 H6 CONECT C24 3 C29 C25 N7 CONECT N7 3 C24 C2 H7 CONECT C2 3 N7 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C9 C4 CONECT C9 4 C5 N10 H9 H10 CONECT N10 3 C9 C15 C11 CONECT C15 4 N10 C14 H12 H13 CONECT C14 4 C15 N13 H14 H15 CONECT C11 4 N10 C12 H16 H17 CONECT C12 4 C11 N13 H18 H19 CONECT N13 3 C14 C12 S16 CONECT S16 4 N13 C32 O34 O33 CONECT C32 4 S16 H20 H21 H22 CONECT O34 1 S16 CONECT O33 1 S16 CONECT C4 3 C5 C3 H23 CONECT C3 3 C2 C4 C8 CONECT C8 3 C3 N21 N17 CONECT N21 2 C8 C20 CONECT N17 2 C8 C18 CONECT C18 3 N17 C22 N19 CONECT C22 4 C18 H24 H25 H26 CONECT N19 2 C18 C20 CONECT C20 3 N21 N19 N23 CONECT N23 3 C20 H27 H28 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C25 CONECT H7 1 N7 CONECT H8 1 C6 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C4 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 N23 CONECT H28 1 N23 END HET 0KO 61 HETNAM 0KO 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfon HETNAM 2 0KO yl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-t HETNAM 3 0KO riazin-2-amine FORMUL 0KO C21 H27 N9 O3 S1 RESIDUE 0KP 44 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H19 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C19 CONECT C16 3 C11 C15 H14 CONECT C17 3 N4 C21 H15 CONECT N4 2 C17 C18 CONECT C18 3 N4 C19 H16 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H17 CONECT C21 3 C17 C20 H18 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 N1 END HET 0KP 44 HETNAM 0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)ph HETNAM 2 0KP enyl]imidazolidin-4-one FORMUL 0KP C21 H18 N4 O1 RESIDUE 0KQ 41 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 N1 C5 C6 CONECT N1 3 C2 C3 H18 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT O1 1 C1 CONECT C5 3 C2 C7 C11 CONECT C6 4 C2 C17 C18 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C5 C10 H10 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 N5 H11 CONECT C15 3 N5 C19 H12 CONECT C16 3 C12 C19 H13 CONECT N5 2 C13 C15 CONECT C17 4 C6 C18 H14 H15 CONECT C18 4 C6 C17 H16 H17 CONECT C19 3 C15 C16 CL1 CONECT CL1 1 C19 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 N1 END HET 0KQ 41 HETNAM 0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropy HETNAM 2 0KQ l-2-imino-3-methylimidazolidin-4-one FORMUL 0KQ C18 H17 Cl1 N4 O1 RESIDUE 0KR 46 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 H21 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C11 CONECT C3 3 C1 N2 O1 CONECT C4 4 C1 C12 C13 H1 CONECT O1 1 C3 CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C5 C9 H5 CONECT N3 2 C2 H6 CONECT C11 4 N2 H8 H9 H10 CONECT C12 4 C4 C13 H11 H12 CONECT C13 4 C4 C12 H13 H14 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N5 H16 CONECT C19 3 C14 N5 H17 CONECT C21 2 C16 C22 CONECT N5 2 C17 C19 CONECT C22 2 C21 C23 CONECT C23 4 C22 H18 H19 H20 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N3 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 N1 END HET 0KR 46 HETNAM 0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1- HETNAM 2 0KR yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one FORMUL 0KR C21 H20 N4 O1 RESIDUE 0KS 40 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 N1 CONECT N1 3 C6 S2 C7 CONECT S2 4 N1 O4 O5 C8 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C8 3 S2 C9 C10 CONECT C9 3 C8 C12 H5 CONECT C10 3 C8 C11 H6 CONECT C11 3 C10 C13 H7 CONECT C12 3 C9 C13 H8 CONECT C13 3 C11 C12 H9 CONECT C7 4 N1 H10 H11 H12 CONECT C18 4 C1 C19 C20 O1 CONECT C19 4 C18 F5 F4 F6 CONECT C20 4 C18 F7 F9 F8 CONECT F5 1 C19 CONECT F4 1 C19 CONECT F6 1 C19 CONECT F7 1 C20 CONECT F9 1 C20 CONECT F8 1 C20 CONECT O1 2 C18 H13 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O1 END HET 0KS 40 HETNAM 0KS N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pheny HETNAM 2 0KS l]-N-methylbenzenesulfonamide FORMUL 0KS C16 H13 F6 N1 O3 S1 RESIDUE 0KT 55 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 N1 CONECT N1 3 C6 S2 C7 CONECT S2 4 N1 O4 O5 C8 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C8 3 S2 C9 C10 CONECT C9 3 C8 C12 H5 CONECT C10 3 C8 C11 H6 CONECT C11 3 C10 C13 H7 CONECT C12 3 C9 C13 H8 CONECT C13 3 C11 C12 H9 CONECT C7 4 N1 H10 H11 H12 CONECT C18 4 C1 C19 C20 O1 CONECT C19 3 C18 C14 N2 CONECT C20 4 C18 F7 F9 F8 CONECT F7 1 C20 CONECT F9 1 C20 CONECT F8 1 C20 CONECT O1 2 C18 H13 CONECT C14 3 C19 C17 H14 CONECT N2 3 C19 C16 C15 CONECT C16 3 N2 C17 H15 CONECT C17 3 C14 C16 H16 CONECT C15 4 N2 C21 H17 H18 CONECT C21 4 C15 O2 H19 H20 CONECT O2 2 C21 C23 CONECT C23 4 O2 H21 H22 H23 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O1 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 END HET 0KT 55 HETNAM 0KT N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-m HETNAM 2 0KT ethoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfona HETNAM 3 0KT mide FORMUL 0KT C22 H23 F3 N2 O4 S1 RESIDUE 0KU 51 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT CL1 1 C01 CONECT N08 3 C04 C09 H5 CONECT C09 3 N08 C10 O13 CONECT C10 3 C09 N11 O12 CONECT N11 3 C10 C14 H6 CONECT O12 1 C10 CONECT O13 1 C09 CONECT C14 4 N11 C15 C16 H7 CONECT C15 4 C14 C17 N21 H8 CONECT C16 3 C14 N22 S25 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H12 H11 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C19 N21 H16 H15 CONECT N21 3 C15 C20 H17 CONECT N22 2 C16 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C23 S25 C27 CONECT S25 2 C16 C24 CONECT C26 4 C23 H21 H19 H20 CONECT C27 4 C24 O28 H23 H22 CONECT O28 2 C27 H24 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H15 1 C20 CONECT H17 1 N21 CONECT H21 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H23 1 C27 CONECT H22 1 C27 CONECT H24 1 O28 END HET 0KU 51 HETNAM 0KU N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl- HETNAM 2 0KU 1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediam HETNAM 3 0KU ide FORMUL 0KU C19 H23 Cl1 N4 O3 S1 RESIDUE 0KV 69 CONECT C7 4 C8 S H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S 4 C7 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA1 HN1 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 CG1 N2 HD1 HD1A CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT C2 3 O2 CA2 N3 CONECT N2 3 C1 CD1 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 N2 HA2 HA2A CONECT C3 3 O3 CA3 H3 CONECT N3 3 C2 CA3 HN3 CONECT O3 1 C3 CONECT C4 4 C5 CG3 H4A H4 CONECT C5 4 C4 C6 H5A H5 CONECT C6 4 C5 NE3 H6A H6 CONECT CA3 4 C3 N3 CB3 HA3 CONECT CB3 4 CA3 CG3 HB3 HB3A CONECT CD3 4 NE3 CG3 HD3 HD3A CONECT NE3 3 C6 CD3 CZ3 CONECT CG3 4 C4 CB3 CD3 HG3 CONECT CZ3 3 NE3 NH1 NH2 CONECT NH1 3 CZ3 HNH1 HNHA CONECT NH2 2 CZ3 HNH2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HA1 1 CA1 CONECT HN1 1 N1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HN3 1 N3 CONECT H4A 1 C4 CONECT H5A 1 C5 CONECT H6A 1 C6 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HG3 1 CG3 CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0KV 69 HETSYN 0KV CVS1695 HETNAM 0KV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0KV N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0KV pan-2-yl}acetamide FORMUL 0KV C23 H34 N6 O5 S1 RESIDUE 0KW 54 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT CL1 1 C01 CONECT N08 3 C04 C09 H5 CONECT C09 3 N08 C10 O13 CONECT C10 3 C09 N11 O12 CONECT N11 3 C10 C14 H6 CONECT O12 1 C10 CONECT O13 1 C09 CONECT C14 4 N11 C15 C16 H7 CONECT C15 4 C14 C17 N21 H8 CONECT C16 3 C14 N22 S25 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H12 H11 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C19 N21 H16 H15 CONECT N21 3 C15 C20 H17 CONECT N22 2 C16 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C23 S25 C27 CONECT S25 2 C16 C24 CONECT C26 4 C23 H20 H19 H21 CONECT C27 4 C24 C28 H22 H23 CONECT C28 4 C27 O29 H25 H24 CONECT O29 2 C28 H26 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H15 1 C20 CONECT H17 1 N21 CONECT H20 1 C26 CONECT H19 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H25 1 C28 CONECT H24 1 C28 CONECT H26 1 O29 END HET 0KW 54 HETNAM 0KW N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl HETNAM 2 0KW -1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanedia HETNAM 3 0KW mide FORMUL 0KW C20 H25 Cl1 N4 O3 S1 RESIDUE 0KX 45 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1 CONECT O2G 1 PG CONECT O3G 2 PG H2 CONECT PB 4 O1B O2B O3B N3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A N3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT N3A 3 PB PA H5 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C3' C1' H11 H12 CONECT C1' 4 O4' C2' N1 H13 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H14 CONECT C6 3 N1 C5 H15 CONECT O2 1 C2 CONECT N4 3 C4 H16 H17 CONECT H1 1 O1G CONECT H2 1 O3G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 N3A CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 C1' CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 N4 CONECT H17 1 N4 END HET 0KX 45 HETNAM 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 0KX osphoryl]amino}phosphoryl]cytidine FORMUL 0KX C9 H17 N4 O12 P3 RESIDUE 0KY 31 CONECT S 1 C9 CONECT C9 3 S N2 N1 CONECT N2 3 C9 C8 H1 CONECT N1 3 C9 C5 C6 CONECT C5 4 N1 C3 H2 H3 CONECT C3 4 C5 O1 C4 H4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H5 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C4 4 C3 H10 H11 H12 CONECT C6 3 N1 N4 C7 CONECT N4 3 C6 C10 H13 CONECT C10 3 N4 N3 H14 CONECT N3 2 C10 C7 CONECT C7 3 C6 N3 C8 CONECT C8 3 N2 C7 O2 CONECT O2 1 C8 CONECT H1 1 N2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N4 CONECT H14 1 C10 END HET 0KY 31 HETNAM 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H- HETNAM 2 0KY purin-6-one FORMUL 0KY C10 H14 N4 O2 S1 RESIDUE 0KZ 39 CONECT C2 3 N3 N1 O2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N1 H2 CONECT C7 4 C5 H3 H4 H5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H7 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H8 H9 CONECT C4' 4 C5' C6' C7' C3' CONECT C6' 4 C4' C7' C1' H10 CONECT C7' 4 C4' C6' H11 H12 CONECT C1' 4 C6' N1 C2' H13 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT O4 1 C4 CONECT C2' 4 C1' C3' H14 H15 CONECT C3' 4 C4' C2' O3' H16 CONECT O3' 2 C3' H17 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 OP2 CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C6' CONECT H11 1 C7' CONECT H12 1 C7' CONECT H13 1 C1' CONECT H14 1 C2' CONECT H15 1 C2' CONECT H16 1 C3' CONECT H17 1 O3' CONECT OP3 2 P H19 xxCONECT H19 1 OP3 END HET 0KZ 39 HETSYN 0KZ 2'-exo-methanocarba-thymidine monophosphate; North-meth HETSYN 2 0KZ anocarba-thymidine monophosphate HETNAM 0KZ [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihy HETNAM 2 0KZ dropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dih HETNAM 3 0KZ ydrogen phosphate FORMUL 0KZ C12 H17 N2 O7 P1 RESIDUE 0L0 63 CONECT N44 3 C26 C30 O31 CONECT C33 4 C1 N10 H1 H2 CONECT C7 4 C3 H3 H4 H5 CONECT C6 3 C8 C1 C5 CONECT C13 3 C12 C14 H6 CONECT C8 4 C6 O47 H7 H8 CONECT C16 3 C15 C17 H9 CONECT C19 4 O18 H10 H11 H12 CONECT C26 3 N44 C25 C27 CONECT C1 3 C33 C6 C2 CONECT C2 3 C1 C3 O45 CONECT C3 3 C7 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 C6 N4 H13 CONECT O9 1 C30 CONECT N10 3 C33 C29 H14 CONECT C11 4 C12 C23 H15 H16 CONECT C12 3 C13 C11 C17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C16 C14 H18 CONECT C17 3 C16 C12 H19 CONECT O18 2 C19 C22 CONECT C22 3 O18 C23 C25 CONECT C23 3 C11 C22 C24 CONECT C24 3 C23 C27 H20 CONECT C25 3 C26 C22 H21 CONECT C27 3 C26 C24 C28 CONECT C28 3 C27 C29 H22 CONECT C29 3 N10 C28 C30 CONECT C30 3 N44 O9 C29 CONECT O31 2 N44 H23 CONECT O45 2 C2 H24 CONECT P46 4 O47 O48 O49 O50 CONECT O47 2 C8 P46 CONECT O48 1 P46 CONECT O49 2 P46 H25 CONECT O50 2 P46 H26 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C13 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C16 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C5 CONECT H14 1 N10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C28 CONECT H23 1 O31 CONECT H24 1 O45 xxCONECT H25 1 O49 xxCONECT H26 1 O50 END HET 0L0 63 HETNAM 0L0 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqui HETNAM 2 0L0 nolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl HETNAM 3 0L0 )methyl dihydrogen phosphate FORMUL 0L0 C25 H26 N3 O8 P1 RESIDUE 0L1 20 CONECT O1 2 C2 H1 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 O3 END HET 0L1 20 HETSYN 0L1 Adipic acid HETNAM 0L1 hexanedioic acid FORMUL 0L1 C6 H10 O4 RESIDUE 0L3 90 CONECT O1G 1 PG CONECT PG 4 O1G O3G O2G O3B CONECT O3G 2 PG H1 CONECT O2G 2 PG H2 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H12 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H14 H15 CONECT C5 3 C4 C6 C7 CONECT C8 3 N9 C7 H16 CONECT C7 3 C5 C8 C31 CONECT C31 2 C7 C32 CONECT C32 2 C31 C33 CONECT C33 4 C32 C34 H17 H18 CONECT C34 4 C33 C35 H19 H20 CONECT C35 4 C34 N36 H21 H22 CONECT N36 3 C35 C37 H23 CONECT C37 3 N36 O38 C39 CONECT O38 1 C37 CONECT C39 4 C37 C40 H24 H25 CONECT C40 4 C39 C41 H26 H27 CONECT C41 4 C40 C42 H28 H29 CONECT C42 4 C41 C43 H30 H31 CONECT C43 4 C42 C44 H32 H33 CONECT C44 4 C43 C45 H34 H35 CONECT C45 4 C44 C46 H36 H37 CONECT C46 4 C45 C47 H38 H39 CONECT C47 4 C46 O48 H40 H41 CONECT O48 2 C47 H42 CONECT H1 1 O3G CONECT H2 1 O2G CONECT H3 1 O1B CONECT H4 1 O1A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 C2 CONECT H14 1 N6 CONECT H15 1 N6 CONECT H16 1 C8 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 N36 CONECT H24 1 C39 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C44 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H37 1 C45 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C47 CONECT H41 1 C47 CONECT H42 1 O48 END HET 0L3 90 HETNAM 0L3 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)p HETNAM 2 0L3 hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 0L3 }-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-py HETNAM 4 0L3 rrolo[2,3-d]pyrimidin-4-amine FORMUL 0L3 C26 H42 N5 O14 P3 RESIDUE 0L4 60 CONECT O2A 1 PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 2 PA H1 CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O1B O2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3T O1G CONECT O2G 2 PG H2 CONECT O3T 2 PG H3 CONECT O1G 1 PG CONECT O1B 2 PB H4 CONECT O2B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H8 CONECT C2' 4 C1' C3' H9 H10 CONECT C3' 4 C4' C2' O3' H11 CONECT O3' 2 C3' H12 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H13 CONECT C7 3 C8 C5 C42 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H14 H15 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H16 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C42 2 C7 C43 CONECT C43 2 C42 C44 CONECT C44 4 C43 C45 H17 H18 CONECT C45 4 C44 C46 H19 H20 CONECT C46 4 C45 N47 H21 H22 CONECT N47 3 C46 H23 H24 CONECT H1 1 O1A CONECT H2 1 O2G CONECT H3 1 O3T CONECT H4 1 O1B CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 C2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C8 CONECT H14 1 N6 CONECT H15 1 N6 CONECT H16 1 C2 CONECT H17 1 C44 CONECT H18 1 C44 CONECT H19 1 C45 CONECT H20 1 C45 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 N47 CONECT H24 1 N47 END HET 0L4 60 HETNAM 0L4 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[ HETNAM 2 0L4 (S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-bet HETNAM 3 0L4 a-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 4 0L4 4-amine FORMUL 0L4 C16 H24 N5 O12 P3 RESIDUE 0L5 86 CONECT O36 1 C35 CONECT C35 3 O36 C37 N34 CONECT C37 4 C35 C38 H1 H2 CONECT C38 4 C37 C39 H3 H4 CONECT C39 4 C38 C40 H5 H6 CONECT C40 4 C39 C41 H7 H8 CONECT C41 4 C40 C42 H9 H10 CONECT C42 4 C41 C43 H11 H12 CONECT C43 4 C42 C44 H13 H14 CONECT C44 4 C43 C45 H15 H16 CONECT C45 4 C44 O46 H17 H18 CONECT O46 2 C45 H19 CONECT N34 3 C35 C33 H20 CONECT C33 4 N34 C32 H21 H22 CONECT C32 4 C33 C31 H23 H24 CONECT C31 4 C32 C30 H25 H26 CONECT C30 2 C31 C29 CONECT C29 2 C30 C5 CONECT C5 3 C29 C6 C4 CONECT C6 3 C5 N1 H27 CONECT N1 3 C6 C2 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H28 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C1' 4 N1 O4' C2' H29 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H30 CONECT C3' 4 C4' O3' C2' H31 CONECT O3' 2 C3' H32 CONECT C2' 4 C1' C3' H33 H34 CONECT C5' 4 C4' O5' H35 H36 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H37 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H38 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 1 PG CONECT O3G 2 PG H39 CONECT O2G 2 PG H40 CONECT H1 1 C37 CONECT H2 1 C37 CONECT H3 1 C38 CONECT H4 1 C38 CONECT H5 1 C39 CONECT H6 1 C39 CONECT H7 1 C40 CONECT H8 1 C40 CONECT H9 1 C41 CONECT H10 1 C41 CONECT H11 1 C42 CONECT H12 1 C42 CONECT H13 1 C43 CONECT H14 1 C43 CONECT H15 1 C44 CONECT H16 1 C44 CONECT H17 1 C45 CONECT H18 1 C45 CONECT H19 1 O46 CONECT H20 1 N34 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C6 CONECT H28 1 N3 CONECT H29 1 C1' CONECT H30 1 C4' CONECT H31 1 C3' CONECT H32 1 O3' CONECT H33 1 C2' CONECT H34 1 C2' CONECT H35 1 C5' CONECT H36 1 C5' xxCONECT H37 1 O1A xxCONECT H38 1 O2B xxCONECT H39 1 O3G xxCONECT H40 1 O2G END HET 0L5 86 HETNAM 0L5 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl HETNAM 2 0L5 }uridine 5'-(tetrahydrogen triphosphate) FORMUL 0L5 C24 H40 N3 O16 P3 RESIDUE 0L6 59 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H2 H3 CONECT C5 3 C4 C29 C6 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 4 C30 C32 H4 H5 CONECT C32 4 C31 C33 H6 H7 CONECT C33 4 C32 N34 H8 H9 CONECT N34 3 C33 H10 H11 CONECT C6 4 C5 N1 H13 H14 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H15 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H16 H17 CONECT C3' 4 C2' O3' C4' H18 CONECT O3' 2 C3' H19 CONECT C4' 4 O4' C3' C5' H20 CONECT C5' 4 C4' O5' H21 H22 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H23 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H24 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H25 CONECT O2G 2 PG H26 CONECT O3G 1 PG CONECT H1 1 N3 CONECT H2 1 N4 CONECT H3 1 N4 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 N34 CONECT H11 1 N34 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C1' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C4' CONECT H21 1 C5' CONECT H22 1 C5' xxCONECT H23 1 O1A xxCONECT H24 1 O2B xxCONECT H25 1 O1G xxCONECT H26 1 O2G END HET 0L6 59 HETNAM 0L6 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahyd HETNAM 2 0L6 rogen triphosphate) FORMUL 0L6 C14 H25 N4 O13 P3 RESIDUE 0L7 61 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2 H3 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C7 3 C5 C32 C8 CONECT C32 2 C7 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 C35 H4 H5 CONECT C35 4 C34 C36 H6 H7 CONECT C36 4 C35 N37 H8 H9 CONECT N37 3 C36 H10 H11 CONECT C8 3 C7 N9 H13 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H14 CONECT C2' 4 C1' C3' H15 H16 CONECT C3' 4 C2' O3' C4' H17 CONECT O3' 2 C3' H18 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H19 CONECT C5' 4 C4' O5' H20 H21 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H22 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H23 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 1 PG CONECT O2G 2 PG H24 CONECT O1G 2 PG H25 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C36 CONECT H9 1 C36 CONECT H10 1 N37 CONECT H11 1 N37 CONECT H13 1 C8 CONECT H14 1 C1' CONECT H15 1 C2' CONECT H16 1 C2' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C4' CONECT H20 1 C5' CONECT H21 1 C5' xxCONECT H22 1 O1A xxCONECT H23 1 O2B xxCONECT H24 1 O2G xxCONECT H25 1 O1G END HET 0L7 61 HETNAM 0L7 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-h HETNAM 2 0L7 ydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phospho HETNAM 3 0L7 ryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrr HETNAM 4 0L7 olo[2,3-d]pyrimidin-4-one FORMUL 0L7 C16 H24 N5 O13 P3 RESIDUE 0L8 34 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 BR1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H2 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 O14 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 H6 CONECT C13 3 C5 C14 C17 CONECT O14 2 C10 H7 CONECT BR1 1 C3 CONECT C16 4 C1 O17 H8 H9 CONECT O17 2 C16 H10 CONECT C14 3 C13 C15 H11 CONECT C17 3 C13 O1 H12 CONECT C15 3 C14 O1 H13 CONECT O1 2 C17 C15 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 O14 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 O17 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C15 END HET 0L8 34 HETNAM 0L8 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-o HETNAM 2 0L8 l FORMUL 0L8 C17 H13 Br1 O3 RESIDUE 0L9 40 CONECT CL1 1 C19 CONECT C19 3 CL1 C20 C18 CONECT C20 3 C19 C21 H1 CONECT C21 3 C20 C10 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C18 C10 H4 CONECT C10 3 C21 C17 C9 CONECT C9 3 C10 C8 C5 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 O13 C12 H5 CONECT O13 2 C11 C14 CONECT C14 4 O13 H6 H7 H8 CONECT C12 3 C11 O1 O2 CONECT O1 2 C12 H9 CONECT O2 1 C12 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H10 CONECT C1 3 C6 BR C2 CONECT BR 1 C1 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C5 C3 N CONECT N 2 C4 C7 CONECT C7 3 C8 N C16 CONECT C16 4 C7 H13 H14 H15 CONECT H1 1 C20 CONECT H2 1 C21 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 O1 CONECT H10 1 C6 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 END HET 0L9 40 HETNAM 0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl] HETNAM 2 0L9 (methoxy)ethanoic acid FORMUL 0L9 C19 H15 Br1 Cl1 N1 O3 RESIDUE 0LA 31 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C9A H2 CONECT C9A 3 C1 N9 C4A CONECT N9 3 C9A C8A H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C9A C4 C4B CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C8A 3 N9 C4B C8 CONECT C8 3 C8A C7 H7 CONECT C7 3 C6 C8 C10 CONECT C10 4 C7 C14 C11 H8 CONECT C14 4 C10 H9 H10 H11 CONECT C11 3 C10 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 O12 END HET 0LA 31 HETSYN 0LA (S)-carprofen HETNAM 0LA (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid FORMUL 0LA C15 H12 Cl1 N1 O2 RESIDUE 0LB 56 CONECT N29 1 C28 CONECT C28 2 N29 C25 CONECT C25 4 C28 C27 C26 N24 CONECT C27 4 C25 C26 H3 H4 CONECT C26 4 C25 C27 H5 H6 CONECT N24 3 C25 C22 H7 CONECT C22 3 N24 O23 C18 CONECT O23 1 C22 CONECT C18 4 C22 C16 C20 H8 CONECT C16 4 C18 C17 H9 H10 CONECT C20 4 C18 C21 C14 H11 CONECT C21 4 C20 C19 H12 H13 CONECT C19 4 C21 C17 H14 H15 CONECT C17 4 C16 C19 H16 H17 CONECT C14 3 C20 O15 N8 CONECT O15 1 C14 CONECT N8 3 C14 C10 C7 CONECT C10 4 N8 C12 H18 H19 CONECT C12 4 C10 N11 H20 H21 CONECT N11 3 C12 C9 C2 CONECT C9 4 N11 C7 H22 H23 CONECT C7 4 N8 C9 H24 H25 CONECT C2 3 N11 C4 C1 CONECT C4 3 C2 C6 H26 CONECT C6 3 C4 C5 H27 CONECT C5 3 C6 F13 C3 CONECT F13 1 C5 CONECT C3 3 C5 C1 H28 CONECT C1 3 C2 C3 H29 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 N24 CONECT H8 1 C18 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C4 CONECT H27 1 C6 CONECT H28 1 C3 CONECT H29 1 C1 END HET 0LB 56 HETNAM 0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)pi HETNAM 2 0LB perazin-1-yl]carbonyl}cyclohexanecarboxamide FORMUL 0LB C22 H27 F1 N4 O2 RESIDUE 0LC 55 CONECT O24 1 C23 CONECT C23 3 O24 N25 C18 CONECT N25 3 C23 C26 H1 CONECT C26 4 N25 C29 C28 C27 CONECT C29 2 C26 N30 CONECT N30 1 C29 CONECT C28 4 C26 C27 H4 H5 CONECT C27 4 C26 C28 H6 H7 CONECT C18 4 C23 C19 C17 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C22 H11 H12 CONECT C22 4 C20 C21 H13 H14 CONECT C21 4 C22 C17 H15 H16 CONECT C17 4 C18 C21 C15 H17 CONECT C15 3 C17 O16 N10 CONECT O16 1 C15 CONECT N10 3 C15 C12 C11 CONECT C12 4 N10 C13 H18 H19 CONECT C13 4 C12 C1 H20 H21 CONECT C1 3 C13 C2 N3 CONECT C11 4 N10 C2 H22 H23 CONECT C2 3 C1 C11 C5 CONECT C5 3 C2 C7 C4 CONECT C7 3 C5 C6 H24 CONECT C6 3 C7 F14 C8 CONECT F14 1 C6 CONECT C8 3 C6 C9 H25 CONECT C9 3 C8 C4 H26 CONECT C4 3 C5 C9 N3 CONECT N3 3 C1 C4 H27 CONECT H1 1 N25 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C17 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C9 CONECT H27 1 N3 END HET 0LC 55 HETNAM 0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tet HETNAM 2 0LC rahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexane HETNAM 3 0LC carboxamide FORMUL 0LC C23 H25 F1 N4 O2 RESIDUE 0LD 53 CONECT C33 3 C32 C28 H1 CONECT C32 3 C33 C31 H2 CONECT C4 3 C20 C3 H3 CONECT C13 4 C19 O24 H4 H5 CONECT C20 3 C4 C16 C22 CONECT C21 3 C19 N12 H6 CONECT C18 3 C19 C17 C14 CONECT C16 3 C20 N11 H7 CONECT C19 3 C13 C21 C18 CONECT C31 3 C32 C30 H8 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C28 3 C33 C29 N11 CONECT C17 3 C18 C15 O26 CONECT C15 3 C17 C1 N12 CONECT C22 3 C20 N10 N9 CONECT C3 3 C4 C2 N8 CONECT C2 3 C3 N9 O5 CONECT C1 4 C15 H11 H12 H13 CONECT C14 4 C18 N8 H14 H15 CONECT N12 2 C21 C15 CONECT N10 2 C22 N11 CONECT N11 3 C16 C28 N10 CONECT N9 3 C22 C2 O25 CONECT N8 3 C3 C14 H16 CONECT O6 2 P23 H17 CONECT O27 1 P23 CONECT O5 1 C2 CONECT O7 2 P23 H18 CONECT O26 2 C17 H19 CONECT O25 2 N9 H20 CONECT O24 2 C13 P23 CONECT P23 4 O6 O27 O7 O24 CONECT H1 1 C33 CONECT H2 1 C32 CONECT H3 1 C4 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C21 CONECT H7 1 C16 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 N8 xxCONECT H17 1 O6 xxCONECT H18 1 O7 CONECT H19 1 O26 CONECT H20 1 O25 END HET 0LD 53 HETNAM 0LD (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H HETNAM 2 0LD -pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyri HETNAM 3 0LD din-3-yl)methyl dihydrogen phosphate FORMUL 0LD C20 H20 N5 O7 P1 RESIDUE 0LF 40 CONECT N 3 CA CD H2 CONECT CA 4 N C CB H02 CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 N CG H33 H32 CONECT CG 4 CD CB O26 H34 CONECT CB 4 CA CG H36 H35 CONECT O26 2 CG C27 CONECT C27 4 O26 C28 H44 H43 CONECT C28 4 C27 C29 H46 H45 CONECT C29 4 C28 C30 H48 H47 CONECT C30 4 C29 C31 H49 H50 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H51 CONECT C33 3 C32 C34 H52 CONECT C34 3 C33 C35 H53 CONECT C35 3 C34 C36 H54 CONECT C36 3 C31 C35 H CONECT H02 1 CA CONECT H33 1 CD CONECT H32 1 CD CONECT H34 1 CG CONECT H36 1 CB CONECT H35 1 CB CONECT H44 1 C27 CONECT H43 1 C27 CONECT H46 1 C28 CONECT H45 1 C28 CONECT H48 1 C29 CONECT H47 1 C29 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C32 CONECT H52 1 C33 CONECT H53 1 C34 CONECT H54 1 C35 CONECT H 1 C36 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 0LF 40 HETNAM 0LF (4R)-4-(4-phenylbutoxy)-L-proline FORMUL 0LF C15 H21 N1 O3 RESIDUE 0LG 90 CONECT O14 1 S11 CONECT S11 4 O14 O13 C12 N7 CONECT O13 1 S11 CONECT C12 4 S11 H1 H2 H3 CONECT N7 3 S11 C10 C6 CONECT C10 4 N7 H4 H5 H6 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 C9 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 C8 CONECT C3 3 C2 C4 H9 CONECT C8 3 C4 O15 N16 CONECT O15 1 C8 CONECT N16 3 C8 C17 H10 CONECT C17 4 N16 C18 C22 H11 CONECT C18 4 C17 C19 O21 H12 CONECT C19 4 C18 N20 H13 H14 CONECT N20 3 C19 C37 H15 CONECT C37 4 N20 C38 H17 H18 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 H19 CONECT C40 3 C39 C44 C41 CONECT C44 4 C40 C45 C46 H20 CONECT C45 4 C44 H21 H22 H23 CONECT C46 4 C44 H24 H25 H26 CONECT C41 3 C40 C42 H27 CONECT C42 3 C41 C43 H28 CONECT C43 3 C38 C42 H29 CONECT O21 2 C18 H30 CONECT C22 4 C17 O34 H31 H32 CONECT O34 2 C22 C35 CONECT C35 4 O34 C36 H33 H34 CONECT C36 3 C35 C33 H35 CONECT C33 3 C36 C26 H36 CONECT C26 4 C33 C25 H37 H38 CONECT C25 4 C26 N23 C27 H39 CONECT N23 3 C25 C9 H40 CONECT C9 3 C2 N23 O24 CONECT O24 1 C9 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H41 CONECT C29 3 C28 C30 H42 CONECT C30 3 C29 C31 H43 CONECT C31 3 C30 C32 H44 CONECT C32 3 C27 C31 H45 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C1 CONECT H8 1 C5 CONECT H9 1 C3 CONECT H10 1 N16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 N20 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C39 CONECT H20 1 C44 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C45 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 C41 CONECT H28 1 C42 CONECT H29 1 C43 CONECT H30 1 O21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C36 CONECT H36 1 C33 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C25 CONECT H40 1 N23 CONECT H41 1 C28 CONECT H42 1 C29 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C32 END HET 0LG 90 HETNAM 0LG N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)ben HETNAM 2 0LG zyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazab HETNAM 3 0LG icyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-m HETNAM 4 0LG ethylmethanesulfonamide FORMUL 0LG C35 H44 N4 O6 S1 RESIDUE 0LH 24 CONECT CAG 3 CAF NAL H1 CONECT CAF 3 CAG CAJ H2 CONECT CAJ 3 CAF CAD CAK CONECT CAD 3 CAJ CAB H3 CONECT CAB 3 CAD CAC H4 CONECT CAC 3 CAB CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAJ CAE NAL CONECT NAL 3 CAG CAK CAI CONECT CAI 4 NAL CAH H7 H8 CONECT CAH 4 CAI NAA H9 H10 CONECT NAA 3 CAH H11 H12 CONECT H1 1 CAG CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 NAA CONECT H12 1 NAA END HET 0LH 24 HETNAM 0LH 2-(1H-indol-1-yl)ethanamine FORMUL 0LH C10 H12 N2 RESIDUE 0LI 66 CONECT N1 2 C84 C1 CONECT N3 3 C20 C21 C24 CONECT C4 2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N2 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C19 CONECT C20 4 N3 C16 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 N4 H22 H22A CONECT C24 4 N3 C23 H24 H24A CONECT C81 3 C82 C84 H81 CONECT C82 3 C81 C83 H82 CONECT C83 3 C82 N81 H83 CONECT N81 2 C83 N82 CONECT N82 3 N81 C84 C2 CONECT C84 3 N1 C81 N82 CONECT C1 3 N1 C2 H1 CONECT C2 3 N82 C1 C3 CONECT C3 2 C4 C2 CONECT C9 3 C8 C10 C12 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 C9 O1 N2 CONECT O1 1 C12 CONECT N2 3 C13 C12 HN2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C17 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT C23 4 C24 N4 H23 H23A CONECT C25 4 N4 H25 H25A H25B CONECT N4 3 C22 C23 C25 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 0LI 66 HETSYN 0LI Ponatinib HETNAM 0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[ HETNAM 2 0LI (4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen HETNAM 3 0LI yl}benzamide FORMUL 0LI C29 H27 F3 N6 O1 RESIDUE 0LJ 44 CONECT C10 3 N09 O11 C12 CONECT C15 4 N13 C16 C19 H1 CONECT C17 4 C16 C18 H2 H3 CONECT C21 3 C22 C18 H4 CONECT C22 3 C21 C23 H5 CONECT C24 3 C19 C23 H6 CONECT C01 3 C02 C06 H7 CONECT C02 3 C01 C03 CL7 CONECT C03 3 C02 C04 F08 CONECT C04 3 C03 C05 H8 CONECT C05 3 C04 C06 N09 CONECT C06 3 C01 C05 H9 CONECT CL7 1 C02 CONECT F08 1 C03 CONECT N09 3 C10 C05 H10 CONECT O11 1 C10 CONECT C12 3 C10 N13 O14 CONECT N13 3 C15 C12 H11 CONECT O14 1 C12 CONECT C16 4 C15 C17 N20 H12 CONECT C18 3 C17 C21 C19 CONECT C19 3 C15 C24 C18 CONECT N20 3 C16 C25 H13 CONECT C23 3 C22 C24 H14 CONECT C25 3 N20 N26 N27 CONECT N26 2 C25 H15 CONECT N27 3 C25 H16 H17 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C24 CONECT H7 1 C01 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 N09 CONECT H11 1 N13 CONECT H12 1 C16 CONECT H13 1 N20 CONECT H14 1 C23 CONECT H15 1 N26 CONECT H16 1 N27 CONECT H17 1 N27 END HET 0LJ 44 HETNAM 0LJ N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl] HETNAM 2 0LJ -N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0LJ C18 H17 Cl1 F1 N5 O2 RESIDUE 0LK 44 CONECT C13 3 C12 N14 O16 CONECT C15 3 C22 N14 C18 CONECT C20 3 C21 C19 CL CONECT C21 3 C20 C22 F24 CONECT C22 3 C15 C21 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 4 C03 C08 N11 H6 CONECT C08 4 C07 C09 N10 H7 CONECT C09 4 C04 C08 H8 H9 CONECT N10 3 C08 C25 H10 CONECT N11 3 C07 C12 H11 CONECT C12 3 C13 N11 O17 CONECT N14 3 C13 C15 H12 CONECT O16 1 C13 CONECT O17 1 C12 CONECT C18 3 C15 C19 H13 CONECT C19 3 C20 C18 H14 CONECT CL 1 C20 CONECT F24 1 C21 CONECT C25 3 N10 N26 N27 CONECT N26 3 C25 H15 H16 CONECT N27 2 C25 H17 CONECT H1 1 C22 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H12 1 N14 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 N26 CONECT H16 1 N26 CONECT H17 1 N27 END HET 0LK 44 HETNAM 0LK N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl] HETNAM 2 0LK -N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0LK C18 H17 Cl1 F1 N5 O2 RESIDUE 0LL 39 CONECT C13 3 C12 N14 O16 CONECT C15 3 C22 N14 C18 CONECT C20 3 C21 C19 CL CONECT C21 3 C20 C22 F24 CONECT C22 3 C15 C21 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 4 C03 C08 N11 H6 CONECT C08 4 C07 C09 N10 H7 CONECT C09 4 C04 C08 H8 H9 CONECT N10 3 C08 H10 H11 CONECT N11 3 C07 C12 H13 CONECT C12 3 C13 N11 O17 CONECT N14 3 C13 C15 H14 CONECT O16 1 C13 CONECT O17 1 C12 CONECT C18 3 C15 C19 H15 CONECT C19 3 C20 C18 H16 CONECT CL 1 C20 CONECT F24 1 C21 CONECT H1 1 C22 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 N10 CONECT H11 1 N10 CONECT H13 1 N11 CONECT H14 1 N14 CONECT H15 1 C18 CONECT H16 1 C19 END HET 0LL 39 HETNAM 0LL N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chl HETNAM 2 0LL oro-3-fluorophenyl)ethanediamide FORMUL 0LL C17 H15 Cl1 F1 N3 O2 RESIDUE 0LM 50 CONECT C10 3 C08 N11 O12 CONECT C13 4 N11 C14 C18 H1 CONECT C15 4 C21 C22 C14 N16 CONECT C17 4 C20 N16 C18 C19 CONECT C20 4 C17 H2 H3 H4 CONECT C21 4 C15 H5 H6 H7 CONECT C22 4 C15 H8 H9 H10 CONECT C01 3 C02 C06 H11 CONECT C02 3 C01 C03 CL CONECT C03 3 C02 C04 F25 CONECT C04 3 C03 C05 H12 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H13 CONECT N07 3 C05 C08 H14 CONECT C08 3 C10 N07 O09 CONECT O09 1 C08 CONECT N11 3 C10 C13 H15 CONECT O12 1 C10 CONECT C14 4 C13 C15 H16 H17 CONECT N16 3 C15 C17 C23 CONECT C18 4 C13 C17 H19 H20 CONECT C19 4 C17 H21 H22 H23 CONECT C23 4 N16 H24 H25 H26 CONECT CL 1 C02 CONECT F25 1 C03 CONECT H1 1 C13 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C01 CONECT H12 1 C04 CONECT H13 1 C06 CONECT H14 1 N07 CONECT H15 1 N11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 END HET 0LM 50 HETNAM 0LM N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpi HETNAM 2 0LM peridin-4-yl)ethanediamide FORMUL 0LM C18 H25 Cl1 F1 N3 O2 RESIDUE 0LN 80 CONECT O36 1 C34 CONECT C34 3 O36 N35 C19 CONECT N35 3 C34 C38 C37 CONECT C38 4 N35 H1 H2 H3 CONECT C37 4 N35 C39 H4 H5 CONECT C39 4 C37 C40 H6 H7 CONECT C40 4 C39 C41 H8 H9 CONECT C41 4 C40 N31 H10 H11 CONECT N31 3 C41 C42 S30 CONECT C42 4 N31 H12 H13 H14 CONECT S30 4 N31 O32 O33 N29 CONECT O32 1 S30 CONECT O33 1 S30 CONECT N29 3 S30 C27 H15 CONECT C27 3 N29 O28 C1 CONECT O28 1 C27 CONECT C1 3 C27 C6 C2 CONECT C19 3 C34 C20 C18 CONECT C20 4 C19 N9 H16 H17 CONECT N9 3 C20 C5 C8 CONECT C5 3 N9 C6 C4 CONECT C6 3 C1 C5 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C24 C16 CONECT C24 3 C17 C23 H20 CONECT C23 3 C24 O25 C22 CONECT O25 2 C23 C26 CONECT C26 4 O25 H21 H22 H23 CONECT C22 3 C23 C21 H24 CONECT C21 3 C22 C16 H25 CONECT C16 3 C17 C21 C8 CONECT C8 3 N9 C16 C7 CONECT C7 3 C8 C4 C10 CONECT C4 3 C5 C7 C3 CONECT C3 3 C4 C2 H26 CONECT C2 3 C1 C3 H27 CONECT C10 4 C7 C15 C11 H28 CONECT C15 4 C10 C14 H29 H30 CONECT C14 4 C15 C13 H31 H32 CONECT C13 4 C14 C12 H33 H34 CONECT C12 4 C13 C11 H35 H36 CONECT C11 4 C10 C12 H37 H38 CONECT H1 1 C38 CONECT H2 1 C38 CONECT H3 1 C38 CONECT H4 1 C37 CONECT H5 1 C37 CONECT H6 1 C39 CONECT H7 1 C39 CONECT H8 1 C40 CONECT H9 1 C40 CONECT H10 1 C41 CONECT H11 1 C41 CONECT H12 1 C42 CONECT H13 1 C42 CONECT H14 1 C42 CONECT H15 1 N29 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C6 CONECT H19 1 C18 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C22 CONECT H25 1 C21 CONECT H26 1 C3 CONECT H27 1 C2 CONECT H28 1 C10 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C14 CONECT H32 1 C14 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C11 CONECT H38 1 C11 END HET 0LN 80 HETNAM 0LN 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methano HETNAM 2 0LN iminothioiminobutanoiminomethano)indolo[2,1-a][2]benzaz HETNAM 3 0LN epine-14,23-dione 16,16-dioxide FORMUL 0LN C32 H38 N4 O5 S1 RESIDUE 0LO 24 CONECT CAF 3 CAD CAN H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAN H5 CONECT CAN 3 CAF CAG CAO CONECT CAO 3 CAN CAJ CAI CONECT CAJ 3 CAO CAM H6 CONECT CAI 3 CAO NAK H7 CONECT NAK 2 CAI CAH CONECT CAH 3 NAK CAM H8 CONECT CAM 3 CAJ CAH CAL CONECT CAL 3 CAM OAB OAA CONECT OAB 2 CAL H9 CONECT OAA 1 CAL CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 OAB END HET 0LO 24 HETNAM 0LO 5-phenylpyridine-3-carboxylic acid FORMUL 0LO C12 H9 N1 O2 RESIDUE 0LP 54 CONECT CAA 4 CAT H1 H2 H3 CONECT CAT 3 CAA OAB NAR CONECT OAB 1 CAT CONECT NAR 3 CAT CBB H4 CONECT CBB 4 NAR CAZ CBC H5 CONECT CAZ 4 CBB OAG CAV H6 CONECT OAG 2 CAZ H7 CONECT CBC 4 CBB CBA OAS H8 CONECT CBA 4 CBC OAH CAY H9 CONECT OAH 2 CBA H10 CONECT CAY 4 CBA OAF CAP H11 CONECT OAF 2 CAY H12 CONECT CAP 4 CAY OAD H13 H14 CONECT OAD 2 CAP H15 CONECT OAS 2 CBC CAW CONECT CAW 3 OAS CAU CAV CONECT CAU 3 CAW OAE OAC CONECT OAE 2 CAU H16 CONECT OAC 1 CAU CONECT CAV 3 CAZ CAW CAQ CONECT CAQ 4 CAV CAI H17 H18 CONECT CAI 3 CAQ CAJ H19 CONECT CAJ 3 CAI CAX H20 CONECT CAX 3 CAJ CAN CAO CONECT CAN 3 CAX CAL H21 CONECT CAL 3 CAN CAK H22 CONECT CAK 3 CAL CAM H23 CONECT CAM 3 CAK CAO H24 CONECT CAO 3 CAX CAM H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAR CONECT H5 1 CBB CONECT H6 1 CAZ CONECT H7 1 OAG CONECT H8 1 CBC CONECT H9 1 CBA CONECT H10 1 OAH CONECT H11 1 CAY CONECT H12 1 OAF CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 OAD CONECT H16 1 OAE CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAI CONECT H20 1 CAJ CONECT H21 1 CAN CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAM CONECT H25 1 CAO END HET 0LP 54 HETNAM 0LP 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-pheny HETNAM 2 0LP lprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid FORMUL 0LP C20 H25 N1 O8 RESIDUE 0LQ 66 CONECT C1 4 N1 C17 C19 H1 CONECT N1 3 C1 C2 C20 CONECT C2 3 N1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 O2 N2 CONECT O2 1 C3 CONECT N2 3 C3 C4 C17 CONECT C4 4 N2 C5 C11 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C11 C15 H12 CONECT C17 4 C1 N2 C18 H13 CONECT C18 4 C17 N3 H14 H15 CONECT N3 3 C18 C19 H16 CONECT C19 4 C1 N3 H18 H19 CONECT C20 4 N1 C21 C27 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H26 CONECT C29 3 C28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C27 C31 H30 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 N3 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 END HET 0LQ 66 HETNAM 0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3 HETNAM 2 0LQ ,4-b]pyrazine-2,3-dione FORMUL 0LQ C32 H29 N3 O2 RESIDUE 0LR 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C3 C8 C10 H6 CONECT C8 4 C7 C12 O13 H7 CONECT C9 4 C10 N11 H8 H9 CONECT C10 4 C7 C9 H10 H11 CONECT N11 3 C9 C12 H12 CONECT C12 4 C8 N11 H14 H15 CONECT O13 2 C8 C14 CONECT C14 4 O13 C15 H16 H17 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 C20 H19 CONECT C18 3 C15 C19 H20 CONECT C19 3 C18 C20 C24 CONECT C20 3 C17 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0LR 47 HETNAM 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine FORMUL 0LR C22 H23 N1 O1 RESIDUE 0LS 52 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C3 H3 H4 CONECT C3 4 C2 C4 C8 H5 CONECT C4 4 C3 C5 C6 H6 CONECT C5 4 N1 C4 H7 H8 CONECT C6 4 C4 C7 H9 H10 CONECT C7 3 C6 C22 C26 CONECT C8 4 C3 N9 H11 H12 CONECT N9 3 C8 C10 C11 CONECT C10 3 N9 C12 C16 CONECT C11 3 N9 C17 C21 CONECT C12 3 C10 C13 H13 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 3 C11 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C11 C20 H21 CONECT C22 3 C7 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C7 C25 H26 CONECT CL2 1 C14 CONECT H1 1 N1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 0LS 52 HETNAM 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N- HETNAM 2 0LS phenylaniline FORMUL 0LS C24 H25 Cl1 N2 RESIDUE 0LT 71 CONECT C1 3 N2 C4 O10 CONECT N2 3 C1 C3 C14 CONECT C3 4 N2 C5 H1 H2 CONECT C4 3 C1 C6 C12 CONECT C5 4 C3 C9 C16 H3 CONECT C6 3 C4 C7 H4 CONECT C7 3 C6 C11 O18 CONECT N8 3 C16 C17 H5 CONECT C9 4 C5 C13 C17 H7 CONECT O10 1 C1 CONECT C11 3 C7 C15 O20 CONECT C12 3 C4 C15 H8 CONECT C13 4 C9 C19 H9 H10 CONECT C14 4 N2 C25 C26 H11 CONECT C15 3 C11 C12 H12 CONECT C16 4 C5 N8 H13 H14 CONECT C17 4 N8 C9 H15 H16 CONECT O18 2 C7 C23 CONECT C19 3 C13 C27 C28 CONECT O20 2 C11 C29 CONECT C21 4 C23 C24 H17 H18 CONECT O22 2 C24 C30 CONECT C23 4 O18 C21 H19 H20 CONECT C24 4 C21 O22 H21 H22 CONECT C25 4 C14 H23 H24 H25 CONECT C26 4 C14 H26 H27 H28 CONECT C27 3 C19 C31 H29 CONECT C28 3 C19 C32 H30 CONECT C29 4 O20 H31 H32 H33 CONECT C30 4 O22 H34 H35 H36 CONECT C31 3 C27 C33 H37 CONECT C32 3 C28 C33 H38 CONECT C33 3 C31 C32 H39 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N8 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 END HET 0LT 71 HETNAM 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3 HETNAM 2 0LT -(3-methoxypropoxy)-N-(propan-2-yl)benzamide FORMUL 0LT C27 H38 N2 O4 RESIDUE 0LU 46 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C5 C6 H1 CONECT C3 3 C1 S7 C8 CONECT C4 3 C1 C9 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H3 H4 CONECT S7 2 C3 C10 CONECT C8 3 C3 C13 H5 CONECT C9 3 C4 C13 H6 CONECT C10 3 C5 S7 C14 CONECT C11 3 C5 C15 H7 CONECT C12 4 C6 C16 O17 H8 CONECT C13 3 C8 C9 H9 CONECT C14 3 C10 C18 H10 CONECT C15 3 C11 C18 H11 CONECT C16 4 C12 N19 H12 H13 CONECT O17 2 C12 H14 CONECT C18 3 C14 C15 H15 CONECT N19 3 C16 C20 C21 CONECT C20 4 N19 C22 H17 H18 CONECT C21 4 N19 C23 H19 H20 CONECT C22 4 C20 C23 H21 H22 CONECT C23 4 C21 C22 H23 H24 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 O17 CONECT H15 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 END HET 0LU 46 HETNAM 0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan- HETNAM 2 0LU 2-ol FORMUL 0LU C20 H23 N1 O1 S1 RESIDUE 0LV 27 CONECT CAH 4 CAM CAK H1 H2 CONECT CAM 4 CAH CAA CAB OAI CONECT CAA 4 CAM H3 H4 H5 CONECT CAB 4 CAM H6 H7 H8 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAK CAJ CONECT CAK 3 CAH CAL CAF CONECT CAF 3 CAK CAD H9 CONECT CAD 3 CAF CAE H10 CONECT CAE 3 CAD CAJ H11 CONECT CAJ 3 CAL CAE CAG CONECT CAG 4 CAJ OAC H12 H13 CONECT OAC 2 CAG H14 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAF CONECT H10 1 CAD CONECT H11 1 CAE CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 OAC END HET 0LV 27 HETNAM 0LV (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol FORMUL 0LV C11 H14 O2 RESIDUE 0LW 46 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C5 C6 H1 CONECT C3 3 C1 S7 C8 CONECT C4 3 C1 C9 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H3 H4 CONECT S7 2 C3 C10 CONECT C8 3 C3 C13 H5 CONECT C9 3 C4 C13 H6 CONECT C10 3 C5 S7 C14 CONECT C11 3 C5 C15 H7 CONECT C12 4 C6 C16 O17 H8 CONECT C13 3 C8 C9 H9 CONECT C14 3 C10 C18 H10 CONECT C15 3 C11 C18 H11 CONECT C16 4 C12 N19 H12 H13 CONECT O17 2 C12 H14 CONECT C18 3 C14 C15 H15 CONECT N19 3 C16 C20 C21 CONECT C20 4 N19 C22 H17 H18 CONECT C21 4 N19 C23 H19 H20 CONECT C22 4 C20 C23 H21 H22 CONECT C23 4 C21 C22 H23 H24 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 O17 CONECT H15 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 END HET 0LW 46 HETNAM 0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan- HETNAM 2 0LW 2-ol FORMUL 0LW C20 H23 N1 O1 S1 RESIDUE 0LX 57 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H1 CONECT O04 2 N03 H2 CONECT C05 4 C02 C06 C19 H3 CONECT C06 4 C05 C07 H4 H5 CONECT C07 4 C06 C08 H6 H7 CONECT C08 4 C07 C09 H8 H9 CONECT C09 4 C08 N10 H10 H11 CONECT N10 3 C09 C11 H12 CONECT C11 4 N10 C12 H14 H15 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 H17 CONECT C15 3 C14 C16 F18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C12 C16 H19 CONECT F18 1 C15 CONECT C19 4 C05 C20 H20 H21 CONECT C20 4 C19 O21 C23 H22 CONECT O21 2 C20 C22 CONECT C22 4 O21 H23 H24 H25 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 C26 H27 CONECT C26 3 C25 C27 F29 CONECT C27 3 C26 C28 H28 CONECT C28 3 C23 C27 H29 CONECT F29 1 C26 CONECT H1 1 N03 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 N10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C27 CONECT H29 1 C28 END HET 0LX 57 HETNAM 0LX (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluoropheny HETNAM 2 0LX l)-2-methoxyethyl]-N-hydroxyhexanamide FORMUL 0LX C22 H28 F2 N2 O3 RESIDUE 0LY 47 CONECT C2 3 C7 C3 BR CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 N8 C4 CONECT N8 3 C5 C9 H3 CONECT C9 3 N8 O23 C10 CONECT O23 1 C9 CONECT C10 3 C9 O22 N11 CONECT O22 1 C10 CONECT N11 3 C10 C12 H4 CONECT C12 4 N11 C17 C13 H5 CONECT C17 4 C12 C16 H6 H7 CONECT C16 4 C17 C21 C20 N15 CONECT C21 4 C16 H8 H9 H10 CONECT C20 4 C16 H11 H12 H13 CONECT N15 3 C16 C14 H14 CONECT C14 4 N15 C19 C18 C13 CONECT C19 4 C14 H16 H17 H18 CONECT C18 4 C14 H19 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C4 3 C5 C3 H24 CONECT C3 3 C2 C4 H25 CONECT BR 1 C2 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 N8 CONECT H4 1 N11 CONECT H5 1 C12 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N15 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C4 CONECT H25 1 C3 END HET 0LY 47 HETNAM 0LY N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl HETNAM 2 0LY )ethanediamide FORMUL 0LY C17 H24 Br1 N3 O2 RESIDUE 0LZ 42 CONECT N01 3 C02 C15 H1 CONECT C02 3 N01 C03 O07 CONECT C03 3 C02 N04 O06 CONECT N04 3 C03 C05 H2 CONECT C05 3 N04 C08 C12 CONECT O06 1 C03 CONECT O07 1 C02 CONECT C08 3 C05 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 CL1 CONECT C11 3 C10 C12 F14 CONECT C12 3 C05 C11 H5 CONECT CL1 1 C10 CONECT F14 1 C11 CONECT C15 4 N01 C16 H7 H6 CONECT C16 4 C15 N17 C21 H8 CONECT N17 3 C16 C18 H9 CONECT C18 4 N17 C19 H11 H12 CONECT C19 4 C18 C20 H13 H14 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 C25 CONECT C22 3 C20 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C21 C24 H18 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C12 CONECT H7 1 C15 CONECT H6 1 C15 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 END HET 0LZ 42 HETNAM 0LZ N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydro HETNAM 2 0LZ isoquinolin-1-ylmethyl]ethanediamide FORMUL 0LZ C18 H17 Cl1 F1 N3 O2 RESIDUE 0M1 43 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 F08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C01 CONECT F08 1 C02 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 C11 O14 CONECT C11 3 C10 N12 O13 CONECT N12 3 C11 C15 H5 CONECT O13 1 C11 CONECT O14 1 C10 CONECT C15 4 N12 C16 H6 H7 CONECT C16 4 C15 C17 O20 H8 CONECT C17 4 C16 O18 C21 H9 CONECT O18 2 C17 C19 CONECT C19 4 O18 O20 C23 C24 CONECT O20 2 C16 C19 CONECT C21 4 C17 N22 H10 H11 CONECT N22 3 C21 H12 H13 CONECT C23 4 C19 H15 H16 H17 CONECT C24 4 C19 H18 H19 H20 CONECT H1 1 C03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 N09 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N22 CONECT H13 1 N22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 END HET 0M1 43 HETNAM 0M1 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4 HETNAM 2 0M1 -yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0M1 C15 H19 Cl1 F1 N3 O4 RESIDUE 0M2 42 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 4 C1 N9 H1 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 N9 H3 H4 CONECT C7 3 C3 N12 C13 CONECT C8 3 C3 C14 H5 CONECT N9 3 C4 C6 C15 CONECT C10 3 C5 N12 C16 CONECT C11 3 C5 C17 H7 CONECT N12 3 C7 C10 H8 CONECT C13 3 C7 C18 H9 CONECT C14 3 C8 C18 H10 CONECT C15 4 N9 C19 H11 H12 CONECT C16 3 C10 C20 H13 CONECT C17 3 C11 C20 H14 CONECT C18 3 C13 C14 H15 CONECT C19 4 C15 C21 O22 H16 CONECT C20 3 C16 C17 H17 CONECT C21 4 C19 H18 H19 H20 CONECT O22 2 C19 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H7 1 C11 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 O22 END HET 0M2 42 HETNAM 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1 HETNAM 2 0M2 H)-yl)propan-2-ol FORMUL 0M2 C19 H20 N2 O1 RESIDUE 0M3 65 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H8 CONECT C12 4 N11 C13 C17 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 H12 CONECT C15 4 N14 C16 H14 H15 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C12 C16 H17 H18 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H19 CONECT C21 4 N20 C22 H20 H21 CONECT C22 4 C21 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C23 C27 H27 CONECT C29 3 C22 C30 C34 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C31 C33 H30 CONECT C33 3 C32 C34 H31 CONECT C34 3 C29 C33 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 N11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 N20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 END HET 0M3 65 HETNAM 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfo HETNAM 2 0M3 nyl]amino}piperidine-3-carboxamide FORMUL 0M3 C27 H31 N3 O3 S1 RESIDUE 0M4 42 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 F08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C01 CONECT F08 1 C02 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 C11 O14 CONECT C11 3 C10 N12 O13 CONECT N12 3 C11 C15 H5 CONECT O13 1 C11 CONECT O14 1 C10 CONECT C15 4 N12 C16 H6 H7 CONECT C16 4 C15 C17 C20 C21 CONECT C17 4 C16 N18 H9 H8 CONECT N18 3 C17 C19 H10 CONECT C19 4 N18 C20 H12 H13 CONECT C20 4 C16 C19 C22 H14 CONECT C21 4 C16 C23 H15 H16 CONECT C22 4 C20 C23 H18 H17 CONECT C23 4 C21 C22 H20 H19 CONECT H1 1 C03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 N09 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H9 1 C17 CONECT H8 1 C17 CONECT H10 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H18 1 C22 CONECT H17 1 C22 CONECT H20 1 C23 CONECT H19 1 C23 END HET 0M4 42 HETNAM 0M4 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocycl HETNAM 2 0M4 openta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide FORMUL 0M4 C16 H19 Cl1 F1 N3 O2 RESIDUE 0M5 42 CONECT C01 3 C02 C06 F CONECT C02 3 C01 C03 CL CONECT C03 3 C02 C04 H01 CONECT C04 3 C03 C05 H02 CONECT C05 3 C04 C06 N01 CONECT C06 3 C01 C05 H03 CONECT C10 4 C11 C09 C13 H08 CONECT C11 4 C10 C12 H09 H10 CONECT C15 4 C14 C H17 H16 CONECT CL 1 C02 CONECT F 1 C01 CONECT N01 3 C05 C07 H04 CONECT C07 3 N01 O01 C08 CONECT O01 1 C07 CONECT C08 3 C07 N02 O CONECT N02 3 C08 C09 H05 CONECT O 1 C08 CONECT C09 4 C10 N02 H06 H07 CONECT C12 4 C11 N H11 H12 CONECT N 3 C12 C13 C14 CONECT C13 4 C10 N H13 H14 CONECT C14 4 C15 N C H15 CONECT C 4 C15 C14 H H18 CONECT H01 1 C03 CONECT H02 1 C04 CONECT H03 1 C06 CONECT H08 1 C10 CONECT H09 1 C11 CONECT H10 1 C11 CONECT H17 1 C15 CONECT H16 1 C15 CONECT H04 1 N01 CONECT H05 1 N02 CONECT H06 1 C09 CONECT H07 1 C09 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H 1 C CONECT H18 1 C END HET 0M5 42 HETNAM 0M5 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrr HETNAM 2 0M5 olidin-3-yl]methyl}ethanediamide FORMUL 0M5 C16 H19 Cl1 F1 N3 O2 RESIDUE 0M6 51 CONECT CAK 3 CAI CAV H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAV H5 CONECT CAV 3 CAK CAL NAP CONECT NAP 3 CAV CAU H6 CONECT CAU 3 NAP SAG N CONECT SAG 1 CAU CONECT N 3 CAU CA H7 CONECT CA 4 N CB C H8 CONECT CB 4 CA CG H9 H10 CONECT CG 4 CB CD2 CD1 H11 CONECT CD2 4 CG H12 H13 H14 CONECT CD1 4 CG H15 H16 H17 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ H18 CONECT CAZ 4 NAQ CAX CAN H19 CONECT CAX 4 CAZ OAF H20 H21 CONECT OAF 2 CAX H22 CONECT CAN 4 CAZ CAM H23 H24 CONECT CAM 4 CAN OAE H25 H26 CONECT OAE 2 CAM H27 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 NAP CONECT H7 1 N CONECT H8 1 CA CONECT H9 1 CB CONECT H10 1 CB CONECT H11 1 CG CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CD2 CONECT H15 1 CD1 CONECT H16 1 CD1 CONECT H17 1 CD1 CONECT H18 1 NAQ CONECT H19 1 CAZ CONECT H20 1 CAX CONECT H21 1 CAX CONECT H22 1 OAF CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAM CONECT H26 1 CAM CONECT H27 1 OAE END HET 0M6 51 HETSYN 0M6 SNJ-1715, bound form HETNAM 0M6 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothi HETNAM 2 0M6 oyl)-L-leucinamide FORMUL 0M6 C17 H27 N3 O3 S1 RESIDUE 0M7 35 CONECT O11 2 P3 H1 CONECT P3 4 O11 O13 O12 C2 CONECT O13 1 P3 CONECT O12 2 P3 H2 CONECT C2 4 P3 P1 C4 H3 CONECT P1 4 C2 O15 O14 O16 CONECT O15 2 P1 H4 CONECT O14 1 P1 CONECT O16 2 P1 H5 CONECT C4 4 C2 N5 H6 H7 CONECT N5 3 C4 C6 H8 CONECT C6 4 N5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 H18 H19 H20 CONECT H1 1 O11 CONECT H2 1 O12 CONECT H3 1 C2 CONECT H4 1 O15 CONECT H5 1 O16 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C10 END HET 0M7 35 HETNAM 0M7 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M7 C7 H19 N1 O6 P2 RESIDUE 0M8 41 CONECT O1 2 P1 H1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 1 P1 CONECT O3 2 P1 H2 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O5 O4 O6 CONECT O5 1 P2 CONECT O4 2 P2 H4 CONECT O6 2 P2 H5 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 C1 H20 H21 CONECT C1 4 C2 H22 H23 H24 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O4 CONECT H5 1 O6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 END HET 0M8 41 HETNAM 0M8 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M8 C9 H23 N1 O6 P2 RESIDUE 0M9 29 CONECT O1 2 P1 H1 CONECT P1 4 O1 O3 O2 C9 CONECT O3 2 P1 H2 CONECT O2 1 P1 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O4 O5 O6 CONECT O4 2 P2 H4 CONECT O5 2 P2 H5 CONECT O6 1 P2 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 H14 H15 H16 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O4 CONECT H5 1 O5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 END HET 0M9 29 HETNAM 0M9 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M9 C5 H15 N1 O6 P2 RESIDUE 0MA 80 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 C23 C24 C5 CONECT C23 4 C4 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C26 C14 C9 CONECT C26 4 C8 H261 H262 H263 CONECT C14 4 C8 C27 C15 C13 CONECT C27 4 C14 H271 H272 H273 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C28 C22 C18 CONECT C28 3 C17 O28 O29 CONECT O28 1 C28 CONECT O29 2 C28 HO29 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 4 C21 C29 C30 C19 CONECT C29 4 C20 H291 H292 H293 CONECT C30 4 C20 H301 H302 H303 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C17 C19 C13 H18 CONECT C13 3 C14 C18 C12 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C5 C9 C25 C1 CONECT C25 4 C10 H251 H252 H253 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO29 1 O29 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 0MA 80 HETSYN 0MA (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-d HETSYN 2 0MA ien-28-oic acid HETNAM 0MA maslinic acid FORMUL 0MA C30 H46 O4 RESIDUE 0MB 34 CONECT NJ 2 SAM CAO CONECT NK 2 CAO CAP CONECT NL 3 CAF CAG HL CONECT NQ 3 CAI CAP C10 CONECT CAA 3 CAC CAB HAA CONECT CAC 3 CAA CAE HAC CONECT CAB 3 CAA CAD HAB CONECT CAE 3 CAC CAN HAE CONECT CAD 3 CAB CAN HAD CONECT CAF 4 NL C9 HAF1 HAF2 CONECT CAG 4 NL CAI HAG1 HAG2 CONECT CAI 4 NQ CAG HAI1 HAI2 CONECT SAM 2 NJ CAP CONECT CAN 3 CAE CAD CAO CONECT CAO 3 NJ NK CAN CONECT C9 4 CAF C10 H91C H92C CONECT CAP 3 NK NQ SAM CONECT C10 4 NQ C9 H101 H102 CONECT HL 1 NL CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT H101 1 C10 CONECT H102 1 C10 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 0MB 34 HETNAM 0MB 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE FORMUL 0MB C13 H16 N4 S1 RESIDUE 0MC 91 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA CBQ H4 H5 CONECT CBQ 4 CAQ CAX CBT H6 CONECT CAX 4 CBQ CAS H7 H8 CONECT CAS 4 CAX CAU H9 H10 CONECT CAU 4 CAS CBB H11 H12 CONECT CBB 4 CAU CBT H13 H14 CONECT CBT 4 CBQ CBB OAI CBJ CONECT OAI 2 CBT H15 CONECT CBJ 3 CBT OAG CBI CONECT OAG 1 CBJ CONECT CBI 3 CBJ OAF N CONECT OAF 1 CBI CONECT N 3 CBI CBA CA CONECT CBA 4 N CAT H16 H17 CONECT CAT 4 CBA CAR H18 H19 CONECT CAR 4 CAT CB H20 H21 CONECT CB 4 CAR CA H22 H23 CONECT CA 4 N CB C H24 CONECT C 3 CA O OBF CONECT O 1 C CONECT OBF 2 C CBP CONECT CBP 4 OBF CAZ CBM H25 CONECT CAZ 4 CBP CAV H26 H27 CONECT CAV 4 CAZ CBK H28 H29 CONECT CBK 3 CAV CAO CAM CONECT CAO 3 CBK CBO H30 CONECT CAM 3 CBK CAN H31 CONECT CAN 3 CAM CBN H32 CONECT CBN 3 CAN OBC CBO CONECT OBC 2 CBN CAB CONECT CAB 4 OBC H33 H34 H35 CONECT CBO 3 CAO CBN OBD CONECT OBD 2 CBO CAC CONECT CAC 4 OBD H36 H37 H38 CONECT CBM 3 CBP CAP CAL CONECT CAP 3 CBM CBL H39 CONECT CAL 3 CBM CAJ H40 CONECT CAJ 3 CAL CAK H41 CONECT CAK 3 CAJ CBL H42 CONECT CBL 3 CAP CAK OBE CONECT OBE 2 CBL CAW CONECT CAW 4 OBE CBG H43 H44 CONECT CBG 3 CAW OAH OAD CONECT OAH 1 CBG CONECT OAD 2 CBG H45 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBQ CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 OAI CONECT H16 1 CBA CONECT H17 1 CBA CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 CBP CONECT H26 1 CAZ CONECT H27 1 CAZ CONECT H28 1 CAV CONECT H29 1 CAV CONECT H30 1 CAO CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAB CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CAC CONECT H39 1 CAP CONECT H40 1 CAL CONECT H41 1 CAJ CONECT H42 1 CAK CONECT H43 1 CAW CONECT H44 1 CAW CONECT H45 1 OAD END HET 0MC 91 HETNAM 0MC {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)- HETNAM 2 0MC 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl] HETNAM 3 0MC carbonyl}oxy)propyl]phenoxy}acetic acid FORMUL 0MC C35 H45 N1 O10 RESIDUE 0MD 91 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA CBQ H4 H5 CONECT CBQ 4 CAQ CAX CBT H6 CONECT CAX 4 CBQ CAS H7 H8 CONECT CAS 4 CAX CAU H9 H10 CONECT CAU 4 CAS CBB H11 H12 CONECT CBB 4 CAU CBT H13 H14 CONECT CBT 4 CBQ CBB OAI CBJ CONECT OAI 2 CBT H15 CONECT CBJ 3 CBT OAG CBI CONECT OAG 1 CBJ CONECT CBI 3 CBJ OAF N CONECT OAF 1 CBI CONECT N 3 CBI CBA CA CONECT CBA 4 N CAT H16 H17 CONECT CAT 4 CBA CAR H18 H19 CONECT CAR 4 CAT CB H20 H21 CONECT CB 4 CAR CA H22 H23 CONECT CA 4 N CB C H24 CONECT C 3 CA O OBF CONECT O 1 C CONECT OBF 2 C CBP CONECT CBP 4 OBF CAZ CBM H25 CONECT CAZ 4 CBP CAV H26 H27 CONECT CAV 4 CAZ CBK H28 H29 CONECT CBK 3 CAV CAO CAM CONECT CAO 3 CBK CBO H30 CONECT CAM 3 CBK CAN H31 CONECT CAN 3 CAM CBN H32 CONECT CBN 3 CAN OBC CBO CONECT OBC 2 CBN CAB CONECT CAB 4 OBC H33 H34 H35 CONECT CBO 3 CAO CBN OBD CONECT OBD 2 CBO CAC CONECT CAC 4 OBD H36 H37 H38 CONECT CBM 3 CBP CAP CAL CONECT CAP 3 CBM CBL H39 CONECT CAL 3 CBM CAJ H40 CONECT CAJ 3 CAL CAK H41 CONECT CAK 3 CAJ CBL H42 CONECT CBL 3 CAP CAK OBE CONECT OBE 2 CBL CAW CONECT CAW 4 OBE CBG H43 H44 CONECT CBG 3 CAW OAH OAD CONECT OAH 1 CBG CONECT OAD 2 CBG H45 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBQ CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 OAI CONECT H16 1 CBA CONECT H17 1 CBA CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 CBP CONECT H26 1 CAZ CONECT H27 1 CAZ CONECT H28 1 CAV CONECT H29 1 CAV CONECT H30 1 CAO CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAB CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CAC CONECT H39 1 CAP CONECT H40 1 CAL CONECT H41 1 CAJ CONECT H42 1 CAK CONECT H43 1 CAW CONECT H44 1 CAW CONECT H45 1 OAD END HET 0MD 91 HETNAM 0MD {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)- HETNAM 2 0MD 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl] HETNAM 3 0MD carbonyl}oxy)propyl]phenoxy}acetic acid FORMUL 0MD C35 H45 N1 O10 RESIDUE 0ME 46 CONECT C1 3 C2 C4 C8 CONECT C2 3 C1 O3 C7 CONECT O3 2 C2 C10 CONECT C4 4 C1 C9 C15 H1 CONECT C5 3 C6 C8 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C1 C5 H5 CONECT C9 3 C4 C10 C14 CONECT C10 3 O3 C9 C11 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C9 C13 H9 CONECT C15 4 C4 N16 H10 H11 CONECT N16 3 C15 C17 H12 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C24 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 C22 H16 H17 CONECT C22 4 C21 N23 H18 H19 CONECT N23 3 C22 C24 H20 CONECT C24 4 C19 N23 H22 H23 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 N23 CONECT H22 1 C24 CONECT H23 1 C24 END HET 0ME 46 HETNAM 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide FORMUL 0ME C20 H22 N2 O2 RESIDUE 0MF 64 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C15 H5 CONECT C6 3 C3 C18 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C15 C17 CONECT C11 3 C17 C19 C20 CONECT C12 3 C7 C16 N29 CONECT C13 3 C7 C14 N31 CONECT C14 3 C8 C13 N32 CONECT C15 3 C5 C10 O39 CONECT C16 3 C8 C12 CL4 CONECT C17 3 C10 C11 N28 CONECT C18 3 C6 C21 O37 CONECT C19 3 C11 C26 O38 CONECT C20 3 C11 N30 O34 CONECT C21 3 C18 N31 O35 CONECT C22 4 C24 N29 H10 H11 CONECT C23 4 C25 N29 H12 H13 CONECT C24 4 C22 N30 H14 H15 CONECT C25 4 C23 N30 H16 H17 CONECT C26 4 C19 H18 H19 H20 CONECT C27 4 O39 H21 H22 H23 CONECT N28 2 C17 O38 CONECT N29 3 C12 C22 C23 CONECT N30 3 C20 C24 C25 CONECT N31 3 C13 C21 H24 CONECT N32 3 C14 O33 O36 CONECT O33 1 N32 CONECT O34 1 C20 CONECT O35 1 C21 CONECT O36 1 N32 CONECT O37 2 C9 C18 CONECT O38 2 C19 N28 CONECT O39 2 C15 C27 CONECT CL4 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 N31 END HET 0MF 64 HETNAM 0MF N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MF oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]fur HETNAM 3 0MF an-2-carboxamide FORMUL 0MF C27 H24 Cl1 N5 O7 RESIDUE 0MG 29 CONECT N 3 CA H H2 CONECT CA 4 N C2 C3 H1 CONECT C2 3 CA O1 C CONECT O1 1 C2 CONECT C3 4 CA C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 N2 H7 H8 CONECT N2 3 C5 C6 H9 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H10 H11 CONECT N4 3 C6 H12 H13 CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N2 CONECT H10 1 N3 CONECT H11 1 N3 CONECT H12 1 N4 CONECT H13 1 N4 CONECT HXT 1 OXT CONECT H2 1 N END HET 0MG 29 HETNAM 0MG amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methani HETNAM 2 0MG minium FORMUL 0MG C7 H15 N4 O3 1+ RESIDUE 0MH 64 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C15 H5 CONECT C6 3 C3 C18 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C3 S39 H9 CONECT C10 3 C4 C15 C17 CONECT C11 3 C17 C19 C20 CONECT C12 3 C7 C16 N29 CONECT C13 3 C7 C14 N31 CONECT C14 3 C8 C13 N32 CONECT C15 3 C5 C10 O38 CONECT C16 3 C8 C12 CL4 CONECT C17 3 C10 C11 N28 CONECT C18 3 C6 C21 S39 CONECT C19 3 C11 C26 O37 CONECT C20 3 C11 N30 O34 CONECT C21 3 C18 N31 O35 CONECT C22 4 C24 N29 H10 H11 CONECT C23 4 C25 N29 H12 H13 CONECT C24 4 C22 N30 H14 H15 CONECT C25 4 C23 N30 H16 H17 CONECT C26 4 C19 H18 H19 H20 CONECT C27 4 O38 H21 H22 H23 CONECT N28 2 C17 O37 CONECT N29 3 C12 C22 C23 CONECT N30 3 C20 C24 C25 CONECT N31 3 C13 C21 H24 CONECT N32 3 C14 O33 O36 CONECT O33 1 N32 CONECT O34 1 C20 CONECT O35 1 C21 CONECT O36 1 N32 CONECT O37 2 C19 N28 CONECT O38 2 C15 C27 CONECT S39 2 C9 C18 CONECT CL4 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 N31 END HET 0MH 64 HETNAM 0MH N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MH oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thi HETNAM 3 0MH ophene-2-carboxamide FORMUL 0MH C27 H24 Cl1 N5 O6 S1 RESIDUE 0MJ 64 CONECT C1 4 C3 C4 C7 H1 CONECT O2 2 C5 C6 CONECT C3 3 C1 C5 C9 CONECT C4 3 C1 C6 C8 CONECT C5 3 O2 C3 C10 CONECT C6 3 O2 C4 C11 CONECT C7 4 C1 N16 H2 H3 CONECT C8 3 C4 C13 H4 CONECT C9 3 C3 C12 H5 CONECT C10 3 C5 C14 H6 CONECT C11 3 C6 C15 H7 CONECT C12 3 C9 C14 H8 CONECT C13 3 C8 C15 H9 CONECT C14 3 C10 C12 H10 CONECT C15 3 C11 C13 H11 CONECT N16 3 C7 C17 H12 CONECT C17 3 N16 C18 O24 CONECT C18 4 C17 C19 C23 H13 CONECT C19 4 C18 C22 H14 H15 CONECT C20 4 N21 C22 H16 H17 CONECT N21 3 C20 C23 H18 CONECT C22 4 C19 C20 N25 H20 CONECT C23 4 C18 N21 H21 H22 CONECT O24 1 C17 CONECT N25 3 C22 S26 H23 CONECT S26 4 N25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 3 S26 C30 C34 CONECT C30 3 C29 C33 H24 CONECT C31 3 C32 C33 C35 CONECT C32 3 C31 C34 H25 CONECT C33 3 C30 C31 H26 CONECT C34 3 C29 C32 H27 CONECT C35 4 C31 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 N21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 N25 CONECT H24 1 C30 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C35 END HET 0MJ 64 HETNAM 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanth HETNAM 2 0MJ en-9-ylmethyl)piperidine-3-carboxamide FORMUL 0MJ C27 H29 N3 O4 S1 RESIDUE 0MK 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5 H6 CONECT O1 2 C1 H7 CONECT O2 2 C2 H8 CONECT O3 2 C3 H9 CONECT O4 2 C4 H10 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 O1 CONECT H8 1 O2 CONECT H9 1 O3 CONECT H10 1 O4 END HET 0MK 20 HETNAM 0MK L-ribopyranose FORMUL 0MK C5 H10 O5 RESIDUE 0ML 31 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C4 H14 CONECT O1 2 C2 H15 CONECT C3 4 C1 H3 H4 H5 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 H6 CONECT C5 4 N2 C6 H7 H8 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 I1 C10 CONECT I1 1 C9 CONECT C10 3 C9 C11 H11 CONECT C11 3 C6 C10 H12 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N2 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H2 1 N CONECT H14 1 C2 CONECT H15 1 O1 END HET 0ML 31 HETNAM 0ML (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide FORMUL 0ML C11 H15 I1 N2 O2 RESIDUE 0MM 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C10 C11 H5 CONECT C6 3 C1 N21 H6 CONECT C7 3 C2 C12 C14 CONECT C8 3 C12 C13 C15 CONECT C9 3 C3 C11 N23 CONECT C10 3 C4 C5 N25 CONECT C11 3 C5 C9 CL30 CONECT C12 3 C7 C8 N22 CONECT C13 3 C8 C20 O29 CONECT C14 3 C7 N21 CL31 CONECT C15 3 C8 N24 O27 CONECT C16 4 C18 N23 H16 H16A CONECT C17 4 C19 N23 H17 H17A CONECT C18 4 C16 N24 H18 H18A CONECT C19 4 C17 N24 H19 H19A CONECT C20 4 C13 H20 H20A H20B CONECT N21 2 C6 C14 CONECT N22 2 C12 O29 CONECT N23 3 C9 C16 C17 CONECT N24 3 C15 C18 C19 CONECT N25 3 C10 O26 O28 CONECT O26 1 N25 CONECT O27 1 C15 CONECT O28 1 N25 CONECT O29 2 C13 N22 CONECT CL30 1 C11 CONECT CL31 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 0MM 48 HETNAM 0MM [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chlorop HETNAM 2 0MM yridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL 0MM C20 H17 Cl2 N5 O4 RESIDUE 0MN 46 CONECT O3 1 C8 CONECT C8 3 O3 C7 N1 CONECT C7 4 C8 O2 H1 H2 CONECT O2 2 C7 C6 CONECT C6 3 O2 C5 C22 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C22 3 C6 C2 H6 CONECT C2 3 C3 C22 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H7 H8 H9 CONECT N1 3 C8 C9 H10 CONECT C9 3 N1 C14 C10 CONECT C14 3 C9 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C11 C15 CONECT C11 3 C12 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C15 3 C12 S N2 CONECT S 2 C15 C21 CONECT C21 3 S C16 C20 CONECT C16 3 C21 N2 C17 CONECT N2 2 C15 C16 CONECT C20 3 C21 C19 H15 CONECT C19 3 C20 C18 H16 CONECT C18 3 C19 C17 H17 CONECT C17 3 C16 C18 H18 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 N1 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C17 END HET 0MN 46 HETNAM 0MN N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy HETNAM 2 0MN )acetamide FORMUL 0MN C22 H18 N2 O3 S1 RESIDUE 0MO 42 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C13 C14 H41 CONECT O1 2 C4 C5 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C12 C14 HN2 CONECT O2 2 C6 C7 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C14 CONECT C4 4 O1 C3 H4 H4A CONECT C5 3 O1 C6 C15 CONECT C6 3 O2 C5 C8 CONECT C7 4 O2 H7 H7A H7B CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N2 C11 C13 H12 CONECT C13 4 N1 C12 H13 H22 CONECT C14 3 N1 N2 O3 CONECT C15 3 C5 C10 H15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H41 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H22 1 C13 END HET 0MO 42 HETSYN 0MO 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone HETNAM 0MO (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one FORMUL 0MO C15 H22 N2 O3 RESIDUE 0MP 73 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C13 O12 CONECT C13 4 C1 C11 H7 H8 CONECT O12 2 C1 C5 CONECT C5 3 O12 N10 C6 CONECT N10 2 C5 C9 CONECT C9 3 N10 C8 H9 CONECT C8 3 C9 C14 C7 CONECT C14 4 C8 C15 H10 H11 CONECT C15 4 C14 C17 C18 C16 CONECT C17 4 C15 H12 H13 H14 CONECT C18 4 C15 H15 H16 H17 CONECT C16 4 C15 H18 H19 H20 CONECT C7 3 C8 C6 H21 CONECT C6 3 C5 C7 C11 CONECT C11 4 C13 C6 N29 H22 CONECT N29 3 C11 C28 H23 CONECT C28 4 N29 C26 H25 H26 CONECT C26 4 C28 O30 C25 H27 CONECT O30 2 C26 H28 CONECT C25 4 C26 N27 C31 H29 CONECT N27 3 C25 C33 H30 CONECT C33 3 N27 C35 O34 CONECT C35 4 C33 H31 H32 H33 CONECT O34 1 C33 CONECT C31 4 C25 C19 H34 H35 CONECT C19 3 C31 C20 C24 CONECT C20 3 C19 C21 H36 CONECT C21 3 C20 C22 H37 CONECT C22 3 C21 F32 C23 CONECT F32 1 C22 CONECT C23 3 C22 C24 H38 CONECT C24 3 C19 C23 H39 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C9 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C7 CONECT H22 1 C11 CONECT H23 1 N29 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C26 CONECT H28 1 O30 CONECT H29 1 C25 CONECT H30 1 N27 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C23 CONECT H39 1 C24 END HET 0MP 73 HETNAM 0MP N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopenty HETNAM 2 0MP l-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyri HETNAM 3 0MP din]-4'-yl)amino)butan-2-yl)acetamide FORMUL 0MP C28 H38 F1 N3 O3 RESIDUE 0MQ 36 CONECT O6 2 P2 H1 CONECT P2 4 O6 O4 O5 C1 CONECT O4 2 P2 H2 CONECT O5 1 P2 CONECT C1 4 P2 P1 C2 H3 CONECT P1 4 C1 O3 O2 O1 CONECT O3 1 P1 CONECT O2 2 P1 H4 CONECT O1 2 P1 H5 CONECT C2 4 C1 N1 H6 H7 CONECT N1 3 C2 C3 H8 CONECT C3 4 N1 C4 C8 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 H17 H18 CONECT C8 4 C3 C7 H19 H20 CONECT H1 1 O6 CONECT H2 1 O4 CONECT H3 1 C1 CONECT H4 1 O2 CONECT H5 1 O1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 N1 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 C8 END HET 0MQ 36 HETNAM 0MQ [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid FORMUL 0MQ C8 H19 N1 O6 P2 RESIDUE 0MR 66 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C7 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C2 C16 H6 CONECT C7 3 C3 C19 H7 CONECT C8 3 C13 C14 H8 CONECT C9 3 C15 C17 H9 CONECT C10 3 C4 N29 H10 CONECT C11 3 C5 C16 C18 CONECT C12 3 C18 C20 C21 CONECT C13 3 C8 C17 N31 CONECT C14 3 C8 C15 N33 CONECT C15 3 C9 C14 N34 CONECT C16 3 C6 C11 O40 CONECT C17 3 C9 C13 CL4 CONECT C18 3 C11 C12 N30 CONECT C19 3 C7 C22 N29 CONECT C20 3 C12 C27 O39 CONECT C21 3 C12 N32 O36 CONECT C22 3 C19 N33 O37 CONECT C23 4 C25 N31 H11 H12 CONECT C24 4 C26 N31 H13 H14 CONECT C25 4 C23 N32 H15 H16 CONECT C26 4 C24 N32 H17 H18 CONECT C27 4 C20 H19 H20 H21 CONECT C28 4 O40 H22 H23 H24 CONECT N29 2 C10 C19 CONECT N30 2 C18 O39 CONECT N31 3 C13 C23 C24 CONECT N32 3 C21 C25 C26 CONECT N33 3 C14 C22 H25 CONECT N34 3 C15 O35 O38 CONECT O35 1 N34 CONECT O36 1 C21 CONECT O37 1 C22 CONECT O38 1 N34 CONECT O39 2 C20 N30 CONECT O40 2 C16 C28 CONECT CL4 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 N33 END HET 0MR 66 HETNAM 0MR N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MR oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyr HETNAM 3 0MR idine-2-carboxamide FORMUL 0MR C28 H25 Cl1 N6 O6 RESIDUE 0MS 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C11 N22 H6 CONECT C7 3 C3 C10 C12 CONECT C8 3 C12 C13 C15 CONECT C9 3 C5 C14 C20 CONECT C10 3 C4 C7 CL2 CONECT C11 3 C5 C6 BR2 CONECT C12 3 C7 C8 N23 CONECT C13 3 C8 C21 O27 CONECT C14 3 C9 N22 N24 CONECT C15 3 C8 N25 O26 CONECT C16 4 C18 N24 H7 H8 CONECT C17 4 C19 N24 H9 H10 CONECT C18 4 C16 N25 H11 H12 CONECT C19 4 C17 N25 H13 H14 CONECT C20 4 C9 H15 H16 H17 CONECT C21 4 C13 H18 H19 H20 CONECT N22 2 C6 C14 CONECT N23 2 C12 O27 CONECT N24 3 C14 C16 C17 CONECT N25 3 C15 C18 C19 CONECT O26 1 C15 CONECT O27 2 C13 N23 CONECT CL2 1 C10 CONECT BR2 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET 0MS 49 HETNAM 0MS [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3 HETNAM 2 0MS -(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL 0MS C21 H20 Br1 Cl1 N4 O2 RESIDUE 0MT 49 CONECT CAO 3 CAI CAZ H1 CONECT CAI 3 CAO CAW H2 CONECT CAW 3 CAI CAU CAJ CONECT CAU 3 CAW OAD OAA CONECT OAD 2 CAU H3 CONECT OAA 1 CAU CONECT CAJ 3 CAW CAP H4 CONECT CAP 3 CAJ CAZ H5 CONECT CAZ 3 CAO CAP NBF CONECT NBF 3 CAZ CAV CBE CONECT CAV 3 NBF OAB CBC CONECT OAB 1 CAV CONECT CBC 3 CAV NAT CBD CONECT NAT 3 CBC NAS H6 CONECT NAS 2 NAT CBB CONECT CBB 3 NAS CAX CBD CONECT CAX 3 CBB CAK CAL CONECT CAK 3 CAX CAG H7 CONECT CAG 3 CAK CAF H8 CONECT CAF 3 CAG CAH H9 CONECT CAH 3 CAF CAL H10 CONECT CAL 3 CAX CAH H11 CONECT CBD 3 CBC CBB CBE CONECT CBE 4 NBF CBD CAY H12 CONECT CAY 3 CBE CAM CAN CONECT CAM 3 CAY CAQ H13 CONECT CAQ 3 CAM CBA H14 CONECT CBA 3 CAQ NBG CAR CONECT NBG 3 CBA OAE OAC CONECT OAE 1 NBG CONECT OAC 1 NBG CONECT CAR 3 CBA CAN H15 CONECT CAN 3 CAY CAR H16 CONECT H1 1 CAO CONECT H2 1 CAI CONECT H3 1 OAD CONECT H4 1 CAJ CONECT H5 1 CAP CONECT H6 1 NAT CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CBE CONECT H13 1 CAM CONECT H14 1 CAQ CONECT H15 1 CAR CONECT H16 1 CAN END HET 0MT 49 HETNAM 0MT 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4- HETNAM 2 0MT dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid FORMUL 0MT C24 H16 N4 O5 RESIDUE 0MV 38 CONECT O 1 C CONECT C 3 O NAM CA CONECT NAM 3 C CAS H1 CONECT CAS 3 NAM CAG CAT CONECT CAG 3 CAS CAC H2 CONECT CAC 3 CAG CAD H3 CONECT CAD 3 CAC CAH H4 CONECT CAH 3 CAD CAT H5 CONECT CAT 3 CAS CAH CAP CONECT CAP 3 CAT OAA N CONECT OAA 1 CAP CONECT N 3 CAP CA H6 CONECT CA 4 C N CB H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 H10 CONECT CZ3 3 CE3 CH2 H11 CONECT CH2 3 CZ3 CZ2 H12 CONECT CZ2 3 CH2 CE2 H13 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 H14 CONECT CD1 3 CG NE1 H15 CONECT H1 1 NAM CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 N CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CE3 CONECT H11 1 CZ3 CONECT H12 1 CH2 CONECT H13 1 CZ2 CONECT H14 1 NE1 CONECT H15 1 CD1 END HET 0MV 38 HETNAM 0MV (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodi HETNAM 2 0MV azepine-2,5-dione FORMUL 0MV C18 H15 N3 O2 RESIDUE 0MW 38 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 2 P1 H1 CONECT O3 2 P1 H2 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O5 O4 O6 CONECT O5 2 P2 H4 CONECT O4 1 P2 CONECT O6 2 P2 H5 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 H20 H21 H22 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O5 CONECT H5 1 O6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 END HET 0MW 38 HETNAM 0MW [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0MW C8 H21 N1 O6 P2 RESIDUE 0MX 51 CONECT C1 3 C2 C4 C8 CONECT N1 3 N2 C6 HN1 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C14 CONECT CL1 1 C18 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 C7 CONECT O2 1 S1 CONECT C3 3 C2 C6 H3 CONECT N3 3 C7 C20 HN3 CONECT O3 1 C20 CONECT C4 3 C1 C5 H4 CONECT N4 3 S1 C11 HN4 CONECT O4 2 C21 C22 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C3 C5 CONECT C7 3 N2 N3 C5 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N4 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 S1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL1 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 3 N3 O3 C21 CONECT C21 3 O4 C20 C24 CONECT C22 3 O4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C21 C23 H24 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0MX 51 HETNAM 0MX N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-ind HETNAM 2 0MX azol-3-yl]furan-2-carboxamide FORMUL 0MX C24 H17 Cl1 N4 O4 S1 RESIDUE 0MY 42 CONECT O2 1 S1 CONECT S1 4 O2 O1 C14 N4 CONECT O1 1 S1 CONECT C14 3 S1 C17 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 CL1 C19 CONECT CL1 1 C18 CONECT C19 3 C18 C16 H19 CONECT C16 3 C19 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N4 3 S1 C11 HN4 CONECT C11 3 N4 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 3 C8 C4 C2 CONECT C4 3 C1 C6 H4 CONECT C6 3 C4 C5 C7 CONECT C5 3 C6 N3 N2 CONECT N3 3 C5 HN3 HN3A CONECT N2 2 C5 N1 CONECT C7 3 C6 N1 C3 CONECT N1 3 N2 C7 HN1 CONECT C3 3 C7 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 END HET 0MY 42 HETNAM 0MY N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesu HETNAM 2 0MY lfonamide FORMUL 0MY C19 H15 Cl1 N4 O2 S1 RESIDUE 0MZ 45 CONECT F28 1 C27 CONECT C27 4 F28 F30 F29 C25 CONECT F30 1 C27 CONECT F29 1 C27 CONECT C25 3 C27 C26 C24 CONECT C26 3 C25 C21 H26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 N18 CONECT N18 3 C21 C17 H1 CONECT C17 3 N18 O19 C16 CONECT O19 1 C17 CONECT C16 4 C17 C13 H161 H162 CONECT C13 4 C16 C14 S12 H13 CONECT C14 3 C13 O20 N15 CONECT O20 2 C14 HO20 CONECT N15 2 C14 C11 CONECT C11 3 N15 S12 N10 CONECT S12 2 C13 C11 CONECT N10 2 C11 N9 CONECT N9 2 N10 C8 CONECT C8 3 N9 C6 H8 CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H1 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT HO20 1 O20 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 0MZ 45 HETNAM 0MZ 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydr HETNAM 2 0MZ azinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(triflu HETNAM 3 0MZ oromethyl)phenyl]acetamide FORMUL 0MZ C19 H15 F3 N4 O3 S1 RESIDUE 0N0 80 CONECT C1 4 C2 N6 H1 H2 CONECT C2 4 C1 C3 N7 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 C8 H6 CONECT C5 4 C4 N6 H7 H8 CONECT N6 3 C1 C5 H9 CONECT N7 3 C2 S9 H11 CONECT C8 3 C4 O19 N20 CONECT S9 4 N7 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C10 C16 H15 CONECT C18 4 C15 H16 H17 H18 CONECT O19 1 C8 CONECT N20 3 C8 C21 H19 CONECT C21 4 N20 C22 H20 H21 CONECT C22 4 C21 C24 C31 C36 CONECT O23 2 C25 C30 CONECT C24 3 C22 C25 C29 CONECT C25 3 O23 C24 C26 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C24 C28 H25 CONECT C30 3 O23 C31 C35 CONECT C31 3 C22 C30 C32 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C30 C34 H29 CONECT C36 4 C22 C37 H30 H31 CONECT C37 4 C36 C38 H32 H33 CONECT C38 4 C37 C39 H34 H35 CONECT C39 4 C38 O40 H36 H37 CONECT O40 2 C39 C41 CONECT C41 4 O40 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N6 CONECT H11 1 N7 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 N20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C38 CONECT H36 1 C39 CONECT H37 1 C39 CONECT H38 1 C41 CONECT H39 1 C41 CONECT H40 1 C41 END HET 0N0 80 HETNAM 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}- HETNAM 2 0N0 5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxa HETNAM 3 0N0 mide FORMUL 0N0 C32 H39 N3 O5 S1 RESIDUE 0N1 82 CONECT C12 3 C17 C11 C13 CONECT C6 3 C1 C5 H1 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 C25 CONECT C8 3 C5 N10 O9 CONECT C17 3 C12 C16 H4 CONECT C18 4 C19 C11 H5 H6 CONECT C19 3 C18 C20 H7 CONECT C37 3 C36 C32 H8 CONECT C38 4 C39 C40 C36 H9 CONECT C39 4 C38 H10 H11 H12 CONECT C40 4 C38 H13 H14 H15 CONECT C41 4 C23 O22 H16 H17 CONECT C35 3 C36 C34 H18 CONECT C36 3 C37 C38 C35 CONECT C33 3 C32 C34 H19 CONECT C25 3 C3 O26 N24 CONECT C27 4 C29 C23 O28 H20 CONECT C29 4 C27 N30 H21 H22 CONECT C31 4 C32 N30 H23 H24 CONECT C32 3 C37 C33 C31 CONECT O26 1 C25 CONECT N24 3 C25 C23 H25 CONECT C23 4 C41 C27 N24 H26 CONECT N30 3 C29 C31 H27 CONECT C34 3 C35 C33 H29 CONECT O28 2 C27 H30 CONECT O22 2 C41 C21 CONECT C21 4 O22 C20 H31 H32 CONECT C20 3 C19 C21 H33 CONECT C11 4 C12 C18 N10 H34 CONECT C16 3 C17 C15 H35 CONECT C15 3 C16 C14 H36 CONECT C14 3 C15 C13 H37 CONECT C13 3 C12 C14 H38 CONECT N10 3 C8 C11 H39 CONECT O9 1 C8 CONECT C7 4 C1 H40 H41 H42 CONECT H1 1 C6 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C37 CONECT H9 1 C38 CONECT H10 1 C39 CONECT H11 1 C39 CONECT H12 1 C39 CONECT H13 1 C40 CONECT H14 1 C40 CONECT H15 1 C40 CONECT H16 1 C41 CONECT H17 1 C41 CONECT H18 1 C35 CONECT H19 1 C33 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 N24 CONECT H26 1 C23 CONECT H27 1 N30 CONECT H29 1 C34 CONECT H30 1 O28 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C20 CONECT H34 1 C11 CONECT H35 1 C16 CONECT H36 1 C15 CONECT H37 1 C14 CONECT H38 1 C13 CONECT H39 1 N10 CONECT H40 1 C7 CONECT H41 1 C7 CONECT H42 1 C7 END HET 0N1 82 HETNAM 0N1 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl HETNAM 2 0N1 ]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyc HETNAM 3 0N1 lo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione FORMUL 0N1 C34 H41 N3 O4 RESIDUE 0N2 61 CONECT O41 1 C41 CONECT C41 3 O41 C51 N31 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H1 H2 H3 CONECT C61 3 C51 N11 H4 CONECT N31 3 C41 C21 H5 CONECT C21 3 N31 O21 N11 CONECT O21 1 C21 CONECT N11 3 C61 C21 C1X CONECT C1X 4 N11 O4X C2X H6 CONECT O4X 2 C1X C4X CONECT C2X 4 C1X C3X H7 H8 CONECT C3X 4 C2X O3X C4X H9 CONECT O3X 2 C3X H10 CONECT C4X 4 O4X C3X C5X H11 CONECT C5X 4 C4X O5X H12 H13 CONECT O5X 2 C5X P CONECT P 4 O5X O1P O2P OPP CONECT O1P 2 P H14 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1 CONECT O3P 1 P2 CONECT O4P 2 P2 H15 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H16 CONECT C2 4 C1 C3 H17 H18 CONECT C3 4 C2 N3 C4 H19 CONECT N3 3 C3 H20 H21 CONECT C4 4 C3 O4 C5 H23 CONECT O4 2 C4 H24 CONECT C5 4 C4 O5 C6 H25 CONECT O5 2 C1 C5 CONECT C6 4 C5 H26 H27 H28 CONECT H1 1 C5A CONECT H2 1 C5A CONECT H3 1 C5A CONECT H4 1 C61 CONECT H5 1 N31 CONECT H6 1 C1X CONECT H7 1 C2X CONECT H8 1 C2X CONECT H9 1 C3X CONECT H10 1 O3X CONECT H11 1 C4X CONECT H12 1 C5X CONECT H13 1 C5X xxCONECT H14 1 O1P xxCONECT H15 1 O4P CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 N3 CONECT H21 1 N3 CONECT H23 1 C4 CONECT H24 1 O4 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H27 1 C6 CONECT H28 1 C6 END HET 0N2 61 HETNAM 0N2 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-p HETNAM 2 0N2 yran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3 HETNAM 3 0N2 ,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methy HETNAM 4 0N2 l dihydrogen diphosphate FORMUL 0N2 C16 H27 N3 O13 P2 RESIDUE 0N3 30 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 4 S08 C12 H6 H7 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H11 CONECT O19 1 C17 CONECT C20 3 C12 C16 H12 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 O18 CONECT H12 1 C20 END HET 0N3 30 HETNAM 0N3 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic HETNAM 2 0N3 acid FORMUL 0N3 C9 H12 B1 N1 O6 S1 RESIDUE 0N4 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H9 CONECT N07 3 C06 S08 H10 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H6 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H7 CONECT C21 3 C11 C20 H8 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 N16 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C06 CONECT H10 1 N07 END HET 0N4 29 HETNAM 0N4 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]bo HETNAM 2 0N4 ronic acid FORMUL 0N4 C8 H10 B1 N5 O4 S1 RESIDUE 0N5 47 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 O2 CONECT O2 2 C7 H6 CONECT N1 2 C5 C8 CONECT C8 3 N1 N2 H7 CONECT N2 2 C8 C9 CONECT C9 3 C4 N2 N3 CONECT N3 3 C9 C10 H8 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 N4 CONECT C14 3 C13 C15 H11 CONECT C15 3 C10 C14 H12 CONECT N4 3 C13 C16 H13 CONECT C16 3 N4 O3 C17 CONECT O3 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C17 C21 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 O2 CONECT H7 1 C8 CONECT H8 1 N3 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 N4 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 END HET 0N5 47 HETNAM 0N5 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl} HETNAM 2 0N5 benzamide FORMUL 0N5 C22 H18 N4 O3 RESIDUE 0N6 57 CONECT C9 3 C5 C8 H1 CONECT C5 3 C9 C3 C4 CONECT C3 4 C5 C2 H2 H3 CONECT C2 4 C3 N1 H4 H5 CONECT N1 3 C2 C1 H6 CONECT C1 4 N1 C4 H8 H9 CONECT C4 3 C5 C1 C6 CONECT C6 3 C4 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C9 C7 S1 CONECT S1 4 C8 O1 O3 N2 CONECT O1 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C10 H12 CONECT C10 4 N2 C12 C11 H13 CONECT C12 3 C10 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C13 C16 CONECT C13 4 N3 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 N3 C15 H20 H21 CONECT C11 4 C10 C17 H22 H23 CONECT C17 3 C11 C22 C18 CONECT C22 3 C17 C21 H24 CONECT C18 3 C17 C19 H25 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H27 CONECT C21 3 C22 C20 C23 CONECT C23 2 C21 N4 CONECT N4 1 C23 CONECT H1 1 C9 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 N2 CONECT H13 1 C10 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C22 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 END HET 0N6 57 HETNAM 0N6 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan- HETNAM 2 0N6 2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide FORMUL 0N6 C23 H26 N4 O3 S1 RESIDUE 0N7 20 CONECT O13 1 C10 CONECT C10 3 O13 N9 C3 CONECT N9 3 C10 O12 C8 CONECT O12 2 N9 H1 CONECT C8 3 N9 O11 C7 CONECT O11 1 C8 CONECT C7 4 C8 C2 H2 H3 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H7 CONECT H1 1 O12 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 END HET 0N7 20 HETNAM 0N7 2-hydroxyisoquinoline-1,3(2H,4H)-dione FORMUL 0N7 C9 H7 N1 O3 RESIDUE 0N8 53 CONECT CL2 1 C19 CONECT C19 3 CL2 C18 C20 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C20 3 C19 C21 H3 CONECT C21 3 C20 C16 H4 CONECT C16 3 C17 C21 C15 CONECT C15 4 C16 C11 H5 H6 CONECT C11 4 C15 C10 C14 C12 CONECT C10 4 C11 C9 H7 H8 CONECT C9 4 C10 N8 H9 H10 CONECT C14 3 C11 O27 C22 CONECT O27 1 C14 CONECT C22 3 C14 C23 H11 CONECT C23 3 C22 O28 C24 CONECT O28 2 C23 H14 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H15 CONECT O25 1 C24 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 N8 H18 H19 CONECT N8 3 C9 C13 C7 CONECT C7 4 N8 C2 H21 H22 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H23 CONECT C4 3 C3 C5 H24 CONECT C5 3 C4 C6 H25 CONECT C6 3 C5 C1 H26 CONECT C1 3 C2 C6 H27 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C22 CONECT H14 1 O28 CONECT H15 1 O26 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C3 CONECT H24 1 C4 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H27 1 C1 END HET 0N8 53 HETNAM 0N8 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hy HETNAM 2 0N8 droxy-4-oxobut-2-enoic acid FORMUL 0N8 C23 H24 Cl1 N1 O4 RESIDUE 0N9 25 CONECT O16 2 C14 H1 CONECT C14 3 O16 O15 C3 CONECT O15 1 C14 CONECT C3 3 C14 C2 N4 CONECT C2 3 C3 O13 C1 CONECT O13 2 C2 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C7 CONECT N6 3 C5 C1 H2 CONECT C1 3 C2 N6 O12 CONECT O12 1 C1 CONECT C7 3 C5 N11 C8 CONECT N11 2 C7 C10 CONECT C10 3 N11 N9 H4 CONECT N9 3 C10 C17 C8 CONECT C17 4 N9 H5 H6 H7 CONECT C8 3 C7 N9 H8 CONECT H1 1 O16 CONECT H3 1 O13 CONECT H4 1 C10 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C8 CONECT H2 1 N6 END HET 0N9 25 HETNAM 0N9 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihyd HETNAM 2 0N9 ropyrimidine-4-carboxylic acid FORMUL 0N9 C9 H8 N4 O4 RESIDUE 0NA 28 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H8 CONECT N07 3 C06 S08 H9 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H6 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT N20 2 C14 C21 CONECT C21 3 C11 N20 H7 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 N16 CONECT H7 1 C21 CONECT H8 1 C06 CONECT H9 1 N07 END HET 0NA 28 HETNAM 0NA [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)met HETNAM 2 0NA hyl]boronic acid FORMUL 0NA C7 H9 B1 N6 O4 S1 RESIDUE 0NB 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C22 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 CL2 C22 CONECT CL2 1 C20 CONECT C22 3 C11 C20 H9 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C22 END HET 0NB 29 HETNAM 0NB [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino) HETNAM 2 0NB methyl]boronic acid FORMUL 0NB C8 H9 B1 Cl1 N5 O4 S1 RESIDUE 0NC 17 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB HBA HBB CONECT HN 1 N CONECT N1 3 C C1 HN1 CONECT C1 4 N1 H1 H1A H1B CONECT HN1 1 N1 CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 0NC 17 HETNAM 0NC N-methyl-L-alaninamide FORMUL 0NC C4 H10 N2 O1 RESIDUE 0ND 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H9 CONECT C21 3 C11 C20 CL2 CONECT CL2 1 C21 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C20 END HET 0ND 29 HETNAM 0ND [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino) HETNAM 2 0ND methyl]boronic acid FORMUL 0ND C8 H9 B1 Cl1 N5 O4 S1 RESIDUE 0NE 32 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H9 CONECT C21 3 C11 C20 C22 CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C20 END HET 0NE 32 HETNAM 0NE [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulf HETNAM 2 0NE onyl}amino)methyl]boronic acid FORMUL 0NE C9 H9 B1 F3 N5 O4 S1 RESIDUE 0NF 68 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 O11 CONECT C6 3 C5 C1 H6 CONECT C8 3 C9 O31 N7 CONECT C10 4 C4 C9 H10 H10A CONECT C13 3 C14 C12 H13 CONECT C15 3 C18 C16 C14 CONECT C17 3 C16 C12 H17 CONECT C20 4 C21 C22 C19 H20 CONECT C21 4 C20 C16 H21 H21A CONECT C22 3 C20 N24 O23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 H28 CONECT N33 3 C32 HN33 HN3A CONECT C32 4 N33 C38 C39 C29 CONECT C38 4 C32 H38 H38A H38B CONECT C39 4 C32 H39 H39A H39B CONECT C29 3 C28 C32 C30 CONECT C30 3 C29 C25 H30 CONECT C27 3 C26 C28 C34 CONECT C34 4 C27 F37 F35 F36 CONECT F37 1 C34 CONECT F35 1 C34 CONECT F36 1 C34 CONECT C25 3 C26 C30 N24 CONECT N24 3 C22 C25 HN24 CONECT O23 1 C22 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C15 C19 H18 H18A CONECT C16 3 C15 C17 C21 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C17 O11 CONECT O11 2 C5 C12 CONECT C1 3 C6 N2 H1 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 N7 CONECT C9 4 C8 C10 H9 H9A CONECT O31 1 C8 CONECT N7 3 C8 C3 HN7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H30 1 C30 CONECT HN24 1 N24 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN7 1 N7 END HET 0NF 68 HETNAM 0NF (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)pheny HETNAM 2 0NF l]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)o HETNAM 3 0NF xy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide FORMUL 0NF C29 H29 F3 N4 O3 RESIDUE 0NG 17 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 4 S08 CL1 H6 H7 CONECT CL1 1 C11 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C11 CONECT H7 1 C11 END HET 0NG 17 HETNAM 0NG ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid FORMUL 0NG C2 H7 B1 Cl1 N1 O4 S1 RESIDUE 0NH 42 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C7 N12 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 S8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT S8 4 N5 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 4 S8 H11 H11A H11B CONECT N12 3 C2 C13 C16 CONECT C13 3 N12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C24 CONECT C16 3 N12 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 3 C19 C22 HN20 CONECT C22 3 C17 N20 N23 CONECT N23 2 C22 C24 CONECT C24 3 C15 N23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 END HET 0NH 42 HETNAM 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihyd HETNAM 2 0NH roimidazo[4,5-d]pyrrolo[2,3-b]pyridine FORMUL 0NH C15 H19 N5 O2 S1 RESIDUE 0NJ 28 CONECT F16 1 C11 CONECT C11 3 F16 C12 C10 CONECT C12 3 C11 C13 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C10 H4 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 S7 N9 CONECT S7 2 C8 C2 CONECT C2 3 S7 C3 C1 CONECT N9 2 C8 C3 CONECT C3 3 C2 N9 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 O17 CONECT C1 3 C2 C6 H7 CONECT O17 2 C6 C18 CONECT C18 4 O17 H8 H9 H10 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 END HET 0NJ 28 HETNAM 0NJ 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole FORMUL 0NJ C14 H10 F1 N1 O1 S1 RESIDUE 0NL 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 H4 H4A H4B CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C11 C15 H9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C15 N16 H13 CONECT C15 4 C9 C13 H15 H15A CONECT N16 3 C13 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C28 CONECT C20 3 N16 C19 C21 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C26 HN24 CONECT C26 3 C21 N24 N27 CONECT N27 2 C26 C28 CONECT C28 3 C19 N27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H28 1 C28 END HET 0NL 48 HETNAM 0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyri HETNAM 2 0NL din-1(6H)-yl)cyclopentyl]carbamate FORMUL 0NL C18 H23 N5 O2 RESIDUE 0NM 4 CONECT N 1 C CONECT C 2 N O CONECT O 2 C H CONECT H 1 O END HET 0NM 4 HETNAM 0NM cyanic acid FORMUL 0NM C1 H1 N1 O1 RESIDUE 0NN 67 CONECT C4 3 C3 C5 H1 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT O2 1 C16 CONECT C1 3 C2 C6 C8 CONECT O1 2 C7 C8 CONECT N1 3 C10 C12 C13 CONECT C10 4 N1 C9 H5 H6 CONECT C11 4 C12 C8 H7 H8 CONECT C12 4 N1 C11 H9 H10 CONECT C13 4 N1 C14 H11 H12 CONECT C14 4 C13 C15 H13 H14 CONECT C15 4 C14 N2 H15 H16 CONECT C16 3 O2 C17 N2 CONECT C17 4 C16 C18 N3 H17 CONECT C18 4 C17 C19 H18 H19 CONECT C19 4 C18 C20 H20 H21 CONECT N2 3 C15 C16 H22 CONECT C20 4 C19 N3 H23 H24 CONECT C21 4 C22 N3 H25 H26 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H27 CONECT C24 3 C23 C25 H28 CONECT C25 3 C24 C26 H29 CONECT C26 3 C25 C27 H30 CONECT C27 3 C22 C26 H31 CONECT N3 3 C17 C20 C21 CONECT C5 3 C4 C6 H33 CONECT C6 3 C1 C5 C7 CONECT C7 4 O1 C6 H34 H35 CONECT C8 4 C1 O1 C11 C9 CONECT C9 4 C10 C8 H36 H37 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 N2 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C25 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C5 CONECT H34 1 C7 CONECT H35 1 C7 CONECT H36 1 C9 CONECT H37 1 C9 END HET 0NN 67 HETNAM 0NN 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin HETNAM 2 0NN ]-1'-yl)propyl]-D-prolinamide FORMUL 0NN C27 H35 N3 O2 RESIDUE 0NP 30 CONECT C2 3 O2 N1 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H1 CONECT N19 2 N18 H2 CONECT N18 2 N19 N3' CONECT N3' 2 N18 C3' CONECT C3' 4 N3' C4' C2' H3 CONECT C4' 4 C3' C5' O4' H4 CONECT C5' 4 C4' O5' H5 H6 CONECT O5' 2 C5' H7 CONECT O4' 2 C4' C1' CONECT C2' 4 C3' F2' C1' H8 CONECT F2' 1 C2' CONECT C1' 4 O4' C2' N1 H9 CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 H10 CONECT C5 3 C6 C4 H11 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT H1 1 C6 CONECT H2 1 N19 CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 O5' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N3 CONECT H11 1 C5 END HET 0NP 30 HETNAM 0NP 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-ylur HETNAM 2 0NP idine FORMUL 0NP C9 H11 F1 N5 O4 1+ RESIDUE 0NQ 73 CONECT O26 1 C24 CONECT C24 3 O26 N23 C1 CONECT N23 3 C24 C31 C22 CONECT C31 4 N23 C32 H1 H2 CONECT C32 4 C31 C33 H3 H4 CONECT C33 4 C32 C36 C35 C34 CONECT C36 4 C33 H5 H6 H7 CONECT C35 4 C33 H8 H9 H10 CONECT C34 4 C33 H11 H12 H13 CONECT C22 4 N23 C27 C21 H14 CONECT C27 4 C22 C30 C29 C28 CONECT C30 4 C27 H15 H16 H17 CONECT C29 4 C27 H18 H19 H20 CONECT C28 4 C27 H21 H22 H23 CONECT C21 3 C22 O25 C1 CONECT O25 2 C21 H24 CONECT C1 3 C24 C21 C2 CONECT C2 3 C1 N5 N3 CONECT N5 2 C2 P4 CONECT P4 4 N5 O6 O7 C8 CONECT O6 1 P4 CONECT O7 2 P4 C19 CONECT C19 4 O7 C20 H25 H26 CONECT C20 4 C19 H27 H28 H29 CONECT C8 3 P4 C13 C9 CONECT C13 3 C8 C12 H30 CONECT C12 3 C13 N14 C11 CONECT N14 3 C12 S15 H31 CONECT S15 4 N14 C18 O17 O16 CONECT C18 4 S15 H32 H33 H34 CONECT O17 1 S15 CONECT O16 1 S15 CONECT C11 3 C12 C10 H35 CONECT C10 3 C11 C9 H36 CONECT C9 3 C8 C10 N3 CONECT N3 3 C2 C9 H37 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C32 CONECT H4 1 C32 CONECT H5 1 C36 CONECT H6 1 C36 CONECT H7 1 C36 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H10 1 C35 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C22 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 O25 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C13 CONECT H31 1 N14 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C11 CONECT H36 1 C10 CONECT H37 1 N3 END HET 0NQ 73 HETSYN 0NQ IDX375 HETNAM 0NQ N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hy HETNAM 2 0NQ droxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxid HETNAM 3 0NQ o-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesu HETNAM 4 0NQ lfonamide FORMUL 0NQ C24 H37 N4 O6 P1 S1 RESIDUE 0NR 76 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 H3 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 C9 CONECT C8 3 N7 C15 C19 CONECT C9 3 N7 C10 C20 CONECT C10 3 C9 C11 C13 CONECT C11 4 C10 C12 H4 H5 CONECT C12 3 C11 C24 C28 CONECT C13 3 C1 C10 O14 CONECT O14 1 C13 CONECT C15 3 C8 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C8 C18 H10 CONECT C20 3 C9 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 H11 H12 H13 CONECT C24 3 C12 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H16 CONECT C28 3 C12 C27 H17 CONECT C29 3 C26 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H18 CONECT C32 4 N31 C33 C37 H19 CONECT C33 4 C32 C34 C41 H20 CONECT C34 4 C33 C35 H21 H22 CONECT C35 4 C34 C36 C38 H23 CONECT C36 4 C35 C37 H24 H25 CONECT C37 4 C32 C36 C40 H26 CONECT C38 4 C35 C39 H27 H28 CONECT C39 4 C38 C40 C41 N42 CONECT C40 4 C37 C39 H29 H30 CONECT C41 4 C33 C39 H31 H32 CONECT N42 3 C39 H33 H34 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 N31 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C37 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C40 CONECT H30 1 C40 CONECT H31 1 C41 CONECT H32 1 C41 CONECT H33 1 N42 CONECT H34 1 N42 END HET 0NR 76 HETNAM 0NR methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~ HETNAM 2 0NR 3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihy HETNAM 3 0NR dro-1,8-naphthyridine-2-carboxylate FORMUL 0NR C34 H34 N4 O4 RESIDUE 0NS 41 CONECT CAX 4 OAW H1 H2 H3 CONECT OAW 2 CAX CAE CONECT CAE 3 OAW CAF CAD CONECT CAF 3 CAE CAA H4 CONECT CAA 3 CAF CAB H5 CONECT CAB 3 CAA CAC H6 CONECT CAC 3 CAB CAD H7 CONECT CAD 3 CAE CAC SAT CONECT SAT 4 CAD OAU OAV NAG CONECT OAU 1 SAT CONECT OAV 1 SAT CONECT NAG 3 SAT CAH H8 CONECT CAH 3 NAG CAM CAI CONECT CAM 3 CAH CAL H9 CONECT CAL 3 CAM CAQ CAK CONECT CAQ 4 CAL NAP H10 H11 CONECT NAP 3 CAQ CAS CAO CONECT CAS 4 NAP H12 H13 H14 CONECT CAO 3 NAP OAR NAN CONECT OAR 1 CAO CONECT NAN 3 CAO CAK H15 CONECT CAK 3 CAL NAN CAJ CONECT CAJ 3 CAK CAI H16 CONECT CAI 3 CAH CAJ H17 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAF CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 NAG CONECT H9 1 CAM CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 NAN CONECT H16 1 CAJ CONECT H17 1 CAI END HET 0NS 41 HETNAM 0NS 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoli HETNAM 2 0NS n-6-yl)benzenesulfonamide FORMUL 0NS C16 H17 N3 O4 S1 RESIDUE 0NT 56 CONECT C7 4 C6 C8 H1 H2 CONECT C2 4 C1 C3 N4 H3 CONECT C10 3 C8 O11 N12 CONECT C6 4 C7 C5 H4 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C3 4 C2 H10 H11 H12 CONECT N4 3 C2 C5 C8 CONECT C5 4 C6 N4 H14 H15 CONECT C8 4 C7 C10 N4 H9 CONECT O11 1 C10 CONECT N12 3 C10 C13 C17 CONECT C13 4 N12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 C16 N18 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 N12 C16 H23 H24 CONECT N18 3 C15 C19 C22 CONECT C19 3 N18 N20 H25 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C30 CONECT C22 3 N18 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 N26 H28 CONECT N26 3 C25 C28 H27 CONECT C28 3 C23 N26 N29 CONECT N29 2 C28 C30 CONECT C30 3 C21 N29 H29 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H9 1 C8 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C24 CONECT H28 1 C25 CONECT H27 1 N26 CONECT H29 1 C30 END HET 0NT 56 HETNAM 0NT [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperi HETNAM 2 0NT din-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone FORMUL 0NT C21 H28 N6 O1 RESIDUE 0NU 39 CONECT N5 1 C15 CONECT C15 2 N5 C14 CONECT C14 4 C15 C13 H14 H15 CONECT C13 3 C14 O N4 CONECT O 1 C13 CONECT N4 3 C13 C11 C12 CONECT C11 4 N4 C10 H11 H10 CONECT C10 4 C11 C9 H8 H9 CONECT C9 4 C10 C8 H6 H7 CONECT C12 4 N4 C8 H13 H12 CONECT C8 4 C9 C12 N3 H1 CONECT N3 3 C8 C4 C7 CONECT C4 3 N3 C3 C5 CONECT C3 3 C4 C C2 CONECT C 3 C3 C1 H2 CONECT C7 3 N3 N2 H5 CONECT N2 2 C7 C5 CONECT C5 3 C4 N2 C6 CONECT C6 3 C5 N1 H4 CONECT N1 2 C6 C2 CONECT C2 3 C3 N1 N CONECT N 3 C2 C1 H CONECT C1 3 C N H3 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H11 1 C11 CONECT H10 1 C11 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H13 1 C12 CONECT H12 1 C12 CONECT H1 1 C8 CONECT H2 1 C CONECT H5 1 C7 CONECT H4 1 C6 CONECT H 1 N CONECT H3 1 C1 END HET 0NU 39 HETNAM 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl HETNAM 2 0NU )piperidin-1-yl]-3-oxopropanenitrile FORMUL 0NU C16 H16 N6 O1 RESIDUE 0NV 46 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 N3 H3 H4 CONECT N3 3 C2 C4 C19 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 N7 H10 CONECT N7 3 C6 C8 C18 CONECT C8 3 N7 N9 H11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C18 CONECT C11 3 C10 N12 H12 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 C17 CONECT N14 3 C13 C15 H5 CONECT C15 3 N14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C13 C16 C18 CONECT C18 3 N7 C10 C17 CONECT C19 4 N3 C20 H16 H17 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C20 C24 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H5 1 N14 END HET 0NV 46 HETNAM 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyr HETNAM 2 0NV rolo[2,3-b]pyridine FORMUL 0NV C20 H21 N5 RESIDUE 0NW 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C44 C4 CONECT C7 4 C8 C5 H3 H4 CONECT C8 4 C7 C9 N24 H5 CONECT C9 3 C8 N11 O10 CONECT C12 4 C13 N11 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C13 C15 C17 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 N11 H13 H14 CONECT C30 3 C31 C29 H15 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 C34 CONECT C33 3 C32 C28 H17 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 CL1 CONECT C44 3 C3 N46 N45 CONECT N46 2 C44 H18 CONECT N45 3 C44 H19 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C7 C4 C6 CONECT N24 3 C8 S25 H22 CONECT S25 4 N24 C28 O27 O26 CONECT C28 3 C33 S25 C29 CONECT C39 3 C34 C38 H23 CONECT C38 3 C39 C37 H24 CONECT C37 3 C38 CL2 C36 CONECT CL2 1 C37 CONECT C36 3 C35 C37 H25 CONECT CL1 1 C35 CONECT C29 3 C30 C28 H26 CONECT O27 1 S25 CONECT O26 1 S25 CONECT N11 3 C9 C12 C16 CONECT C17 4 C14 C18 H27 H28 CONECT C18 4 C17 N19 H29 H30 CONECT N19 3 C18 H31 H32 CONECT O10 1 C9 CONECT C6 3 C1 C5 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 N46 CONECT H19 1 N45 CONECT H20 1 N45 CONECT H21 1 C4 CONECT H22 1 N24 CONECT H23 1 C39 CONECT H24 1 C38 CONECT H25 1 C36 CONECT H26 1 C29 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 N19 CONECT H32 1 N19 CONECT H34 1 C6 END HET 0NW 73 HETNAM 0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-d HETNAM 2 0NW ichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzen HETNAM 3 0NW ecarboximidamide FORMUL 0NW C29 H33 Cl2 N5 O3 S1 RESIDUE 0NX 22 CONECT O13 2 C12 H1 CONECT C12 4 O13 C9 H2 H3 CONECT C9 3 C12 C8 N10 CONECT C8 3 C9 C7 H4 CONECT N10 2 C9 O11 CONECT O11 2 N10 C7 CONECT C7 3 C8 O11 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C2 C6 H9 CONECT H1 1 O13 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C8 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C1 END HET 0NX 22 HETNAM 0NX (5-phenyl-1,2-oxazol-3-yl)methanol FORMUL 0NX C10 H9 N1 O2 RESIDUE 0NZ 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O1 2 C1 H9 CONECT O3 2 C3 H10 CONECT O4 2 C4 H11 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H12 CONECT O3P 2 P H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O1 CONECT H10 1 O3 CONECT H11 1 O4 xxCONECT H12 1 O2P xxCONECT H13 1 O3P END HET 0NZ 28 HETSYN 0NZ 2-deoxy-beta-D-glucopyranose 6-phosphate HETNAM 0NZ 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose FORMUL 0NZ C6 H13 O8 P1 RESIDUE 0O1 64 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 N7 CONECT N3 3 C6 C7 H9 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H11 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H13 CONECT C13 4 N6 C15 H14 H15 CONECT O1 1 C7 CONECT C14 4 C1 C22 C23 H16 CONECT N7 3 C6 H17 H18 CONECT C15 4 C13 C16 H19 H20 CONECT C16 3 C15 C18 C20 CONECT C17 3 C18 C19 H21 CONECT C18 3 C16 C17 H22 CONECT C19 3 C17 C21 H23 CONECT C20 3 C16 C21 H24 CONECT C21 3 C19 C20 H25 CONECT C22 4 C14 C24 H26 H27 CONECT C23 4 C14 C25 H28 H29 CONECT C24 4 C22 C25 H30 H31 CONECT C25 4 C23 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 N4 CONECT H13 1 N6 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 N7 CONECT H18 1 N7 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 END HET 0O1 64 HETNAM 0O1 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phe HETNAM 2 0O1 nylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin HETNAM 3 0O1 -8-one FORMUL 0O1 C25 H31 N7 O1 RESIDUE 0O2 58 CONECT PD 4 O1D O2D O3D O3C CONECT O1D 2 PD H1 CONECT O2D 2 PD H2 CONECT O3D 1 PD CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H3 CONECT O2G 1 PG CONECT O3G 2 PG H4 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H5 CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H6 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H7 H8 CONECT C4' 4 C5' O4' C3' H9 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H10 CONECT O3' 2 C3' PC CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H15 H16 CONECT N3 3 C2 C4 H17 CONECT C4 3 N9 C5 N3 CONECT PC 4 O3' O1C O2C O3C CONECT O1C 2 PC H18 CONECT O2C 1 PC CONECT O3C 2 PD PC CONECT H1 1 O1D CONECT H2 1 O2D CONECT H3 1 O1G CONECT H4 1 O3G CONECT H5 1 O2B CONECT H6 1 O1A CONECT H7 1 C5' CONECT H8 1 C5' CONECT H9 1 C4' CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 C8 CONECT H15 1 N2 CONECT H16 1 N2 CONECT H17 1 N3 xxCONECT H18 1 O1C END HET 0O2 58 HETNAM 0O2 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrog HETNAM 2 0O2 en diphosphate) FORMUL 0O2 C10 H18 N5 O20 P5 RESIDUE 0O3 27 CONECT O20 2 P17 H1 CONECT P17 4 O20 O19 O18 O16 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 3 C27 C1 C13 CONECT C1 3 C30 H8 H9 CONECT C13 4 C30 O3 H10 H11 CONECT O3 2 C13 H12 CONECT H1 1 O20 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O3 END HET 0O3 27 HETNAM 0O3 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate FORMUL 0O3 C5 H12 O8 P2 RESIDUE 0O4 50 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 4 C4 N6 H4 H5 CONECT N6 3 C5 C11 C7 CONECT C11 4 N6 C10 H7 H8 CONECT C10 4 C11 O9 H9 H10 CONECT O9 2 C10 C8 CONECT C8 4 O9 C7 H11 H12 CONECT C7 4 N6 C8 H13 H14 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H15 CONECT C17 3 C12 C16 H16 CONECT C16 3 C17 C15 H17 CONECT C15 3 C16 C14 C18 CONECT C14 3 C13 C15 H18 CONECT C18 3 C15 N19 C27 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H19 CONECT C27 3 C18 C26 C22 CONECT C26 3 C27 C25 H20 CONECT C25 3 C26 C24 H21 CONECT C22 3 C27 C21 C23 CONECT C21 3 C20 C22 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C13 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C14 CONECT H19 1 C20 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0O4 50 HETNAM 0O4 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzami HETNAM 2 0O4 de FORMUL 0O4 C22 H23 N3 O2 RESIDUE 0O5 53 CONECT O19 1 C18 CONECT C18 3 O19 N20 C13 CONECT N20 3 C18 C21 H1 CONECT C21 4 N20 C22 H2 H3 CONECT C22 4 C21 N23 H4 H5 CONECT N23 3 C22 C28 C27 CONECT C28 4 N23 C24 H7 H8 CONECT C24 4 C28 O26 H9 H10 CONECT O26 2 C24 C25 CONECT C25 4 O26 C27 H11 H12 CONECT C27 4 N23 C25 H13 H14 CONECT C13 3 C18 C17 C16 CONECT C17 3 C13 C14 H15 CONECT C14 3 C17 C9 H16 CONECT C16 3 C13 C15 H17 CONECT C15 3 C16 C9 H18 CONECT C9 3 C14 C15 C4 CONECT C4 3 C9 N6 C7 CONECT N6 2 C4 C2 CONECT C2 3 N6 C1 C3 CONECT C1 4 C2 H19 H20 H21 CONECT C7 3 C4 C12 C5 CONECT C12 3 C7 C11 H22 CONECT C11 3 C12 C10 H23 CONECT C10 3 C11 C8 H24 CONECT C8 3 C10 C5 H25 CONECT C5 3 C7 C8 C3 CONECT C3 3 C2 C5 H26 CONECT H1 1 N20 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C17 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C8 CONECT H26 1 C3 END HET 0O5 53 HETNAM 0O5 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl HETNAM 2 0O5 ]benzamide FORMUL 0O5 C23 H25 N3 O2 RESIDUE 0O6 174 CONECT C 3 O CA NCE CONECT N 3 CA CAC HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA HB HBA CONECT CAA 4 CB HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 N HAC HACA HACB CONECT CAD 4 NCB HAD HADA HADB CONECT OAF 1 CCH CONECT OAG 1 CCI CONECT OAH 1 CCJ CONECT OAI 1 CCK CONECT OAJ 1 CCL CONECT OAK 2 CBI HOAK CONECT OAL 2 CBJ HOAL CONECT CAM 3 CAO CAP HAM CONECT CAN 3 CAQ CAR HAN CONECT CAO 3 CAM CAS HAO CONECT CAP 3 CAM CAT HAP CONECT CAQ 3 CAN CAU HAQ CONECT CAR 3 CAN CAV HAR CONECT CAS 3 CAO CCO HAS CONECT CAT 3 CAP CCO HAT CONECT CAU 3 CAQ CCP HAU CONECT CAV 3 CAR CCP HAV CONECT CAW 3 CAX CCM HAW CONECT CAX 3 CAW CCN HAX CONECT CAY 3 CAZ CCM HAY CONECT CAZ 3 CAY CCN HAZ CONECT CBA 3 CCQ NDG HBAA CONECT CBB 3 CCR NDH HBB CONECT CBD 4 CAB CCV HBD HBDA CONECT CBE 4 CBG CBK HBE HBEA CONECT CBF 4 CBH CBL HBF HBFA CONECT CBG 4 CBE CBU HBG HBGA CONECT CBH 4 CBF CBV HBH HBHA CONECT CBI 4 OAK CCS HBI HBIA CONECT CBJ 4 OAL CCT HBJ HBJA CONECT CBK 4 CBE CCM HBK HBKA CONECT CBL 4 CBF CCN HBL HBLA CONECT CBM 4 CBO CCS HBM HBMA CONECT CBN 4 CBP CCT HBN HBNA CONECT CBO 4 CBM CCW HBO HBOA CONECT CBP 4 CBN CCX HBP HBPA CONECT CBQ 4 CBS CCW HBQ HBQA CONECT CBR 4 CBT CCX HBR HBRA CONECT CBS 4 CBQ CCY HBS HBSA CONECT CBT 4 CBR CCZ HBT HBTA CONECT CBU 4 CBG NDG HBU HBUA CONECT CBV 4 CBH NDH HBV HBVA CONECT NBW 2 NBY CCQ CONECT NBX 2 NBZ CCR CONECT NBY 2 NBW NDG CONECT NBZ 2 NBX NDH CONECT NCB 3 CAD CCV HNCB CONECT NCC 3 CCI CDA HNCC CONECT NCD 3 CCJ CDB HNCD CONECT NCE 3 C CDC HNCE CONECT NCF 3 CCH CDD HNCF CONECT CCH 3 OAF NCF CCV CONECT CCI 3 OAG NCC CCY CONECT CCJ 3 OAH NCD CCZ CONECT CCK 3 OAI CDC NDE CONECT CCL 3 OAJ CDD NDF CONECT CCM 3 CAW CAY CBK CONECT CCN 3 CAX CAZ CBL CONECT CCO 3 CAS CAT CDA CONECT CCP 3 CAU CAV CDB CONECT CCQ 3 CBA NBW CDA CONECT CCR 3 CBB NBX CDB CONECT CCS 4 CBI CBM CDC HCS CONECT CCT 4 CBJ CBN CDD HCT CONECT CCV 4 CBD NCB CCH HCV CONECT CCW 4 CBO CBQ NDE HCW CONECT CCX 4 CBP CBR NDF HCX CONECT CCY 4 CBS CCI NDE HCY CONECT CCZ 4 CBT CCJ NDF HCZ CONECT CDA 4 NCC CCO CCQ HDA CONECT CDB 4 NCD CCP CCR HDB CONECT CDC 4 NCE CCK CCS HDC CONECT CDD 4 NCF CCL CCT HDD CONECT NDE 3 CCK CCW CCY CONECT NDF 3 CCL CCX CCZ CONECT NDG 3 CBA CBU NBY CONECT NDH 3 CBB CBV NBZ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HNCB 1 NCB CONECT HNCC 1 NCC CONECT HNCD 1 NCD CONECT HNCE 1 NCE CONECT HNCF 1 NCF CONECT HCS 1 CCS CONECT HCT 1 CCT CONECT HCV 1 CCV CONECT HCW 1 CCW CONECT HCX 1 CCX CONECT HCY 1 CCY CONECT HCZ 1 CCZ CONECT HDA 1 CDA CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD END HET 0O6 174 HETNAM 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylb HETNAM 2 0O6 is{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-pheny HETNAM 3 0O6 lmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methyl HETNAM 4 0O6 amino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]a HETNAM 5 0O6 zepine-3-carboxamide] FORMUL 0O6 C64 H88 N14 O8 RESIDUE 0O7 41 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 3 C6 C10 C25 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C24 CONECT N13 3 C12 C14 S15 CONECT C14 4 N13 H12 H13 H14 CONECT S15 4 N13 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 N20 H15 CONECT N20 3 C19 N22 H16 CONECT N22 2 N20 C23 CONECT C23 3 C18 N22 C24 CONECT C24 3 C12 C23 C25 CONECT C25 3 C9 C24 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 N20 CONECT H17 1 C25 END HET 0O7 41 HETNAM 0O7 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2 HETNAM 2 0O7 ,1]benzothiazine 4,4-dioxide FORMUL 0O7 C18 H17 N3 O2 S1 RESIDUE 0O8 84 CONECT O1 2 P1 H1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 H21 H22 C11 CONECT O4 2 P1 C4 CONECT C4 4 O4 C5 C10 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 N1 H9 H10 CONECT N1 4 C6 C7 C8 C9 CONECT C7 4 N1 H11 H12 H13 CONECT C8 4 N1 H14 H15 H16 CONECT C9 4 N1 C10 H17 H18 CONECT C10 4 C4 C9 H19 H20 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C3 CONECT H22 1 C3 CONECT C11 4 C3 C12 H23 H24 CONECT C12 4 C11 C13 H25 H26 CONECT C13 4 C12 C14 H27 H28 CONECT C14 4 C13 C15 H29 H30 CONECT C15 4 C14 C16 H31 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 4 C16 C18 H35 H36 CONECT C18 4 C17 C19 H37 H38 CONECT C19 4 C18 C20 H39 H40 CONECT C20 4 C19 C21 H41 H42 CONECT C21 4 C20 C22 H43 H44 CONECT C22 4 C21 C23 H45 H46 CONECT C23 4 C22 C24 H47 H48 CONECT C24 4 C23 C25 H49 H50 CONECT C25 4 C24 H51 H52 H53 CONECT H23 1 C11 CONECT H24 1 C11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H27 1 C13 CONECT H28 1 C13 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C15 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H36 1 C17 CONECT H37 1 C18 CONECT H38 1 C18 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H43 1 C21 CONECT H44 1 C21 CONECT H45 1 C22 CONECT H46 1 C22 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C24 CONECT H50 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 END HET 0O8 84 HETSYN 0O8 PERIFOSINE HETNAM 0O8 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen p HETNAM 2 0O8 hosphate FORMUL 0O8 C25 H53 N1 O4 P1 1+ RESIDUE 0O9 108 CONECT C5 4 C6 C4 O10 H1 CONECT C6 4 C5 C1 H2 H3 CONECT O7 2 C3 H4 CONECT O19 1 P16 CONECT P16 4 O19 O18 O17 O15 CONECT O18 2 P16 H5 CONECT O17 2 P16 C20 CONECT C20 4 O17 C21 H6 H7 CONECT C21 4 C20 O26 C22 H8 CONECT O26 2 C21 C27 CONECT C27 4 O26 H9 H10 H11 CONECT C22 4 C21 O23 H12 H13 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H14 H15 CONECT C25 4 C24 H16 H17 C7 CONECT O15 2 P16 C4 CONECT C4 4 C5 O15 C3 H19 CONECT C3 4 O7 C4 C2 H20 CONECT C2 4 C3 O8 C1 H21 CONECT O8 2 C2 H22 CONECT C1 4 C6 C2 O9 H23 CONECT O9 2 C1 H24 CONECT O10 2 C5 C11 CONECT C11 4 O10 C12 H25 H26 CONECT C12 4 C11 C14 C13 H27 CONECT C14 4 C12 H28 H29 H30 CONECT C13 4 C12 H31 H32 H33 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 O7 CONECT H5 1 O18 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H19 1 C4 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 O8 CONECT H23 1 C1 CONECT H24 1 O9 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C13 CONECT C7 4 C25 C8 H18 H34 CONECT C8 4 C7 C9 H35 H36 CONECT C9 4 C8 C10 H37 H38 CONECT C10 4 C9 C15 H39 H40 CONECT C15 4 C10 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C16 C18 H45 H46 CONECT C18 4 C17 C19 H47 H48 CONECT C19 4 C18 C23 H49 H50 CONECT C23 4 C19 C26 H51 H52 CONECT C26 4 C23 C28 H53 H54 CONECT C28 4 C26 C29 H55 H56 CONECT C29 4 C28 C30 H57 H58 CONECT C30 4 C29 C31 H59 H60 CONECT C31 4 C30 C32 H61 H62 CONECT C32 4 C31 H63 H64 H65 CONECT H18 1 C7 CONECT H34 1 C7 CONECT H35 1 C8 CONECT H36 1 C8 CONECT H37 1 C9 CONECT H38 1 C9 CONECT H39 1 C10 CONECT H40 1 C10 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C17 CONECT H46 1 C17 CONECT H47 1 C18 CONECT H48 1 C18 CONECT H49 1 C19 CONECT H50 1 C19 CONECT H51 1 C23 CONECT H52 1 C23 CONECT H53 1 C26 CONECT H54 1 C26 CONECT H55 1 C28 CONECT H56 1 C28 CONECT H57 1 C29 CONECT H58 1 C29 CONECT H59 1 C30 CONECT H60 1 C30 CONECT H61 1 C31 CONECT H62 1 C31 CONECT H63 1 C32 CONECT H64 1 C32 CONECT H65 1 C32 END HET 0O9 108 HETNAM 0O9 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)- HETNAM 2 0O9 2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen HETNAM 3 0O9 (S)-phosphate FORMUL 0O9 C32 H65 O10 P1 RESIDUE 0OA 115 CONECT O15 2 P12 H1 CONECT P12 4 O15 O14 O13 O11 CONECT O14 1 P12 CONECT O13 2 P12 C16 CONECT C16 4 O13 C17 H2 H3 CONECT C17 4 C16 O22 C18 H4 CONECT O22 2 C17 C23 CONECT C23 4 O22 H5 H6 H7 CONECT C18 4 C17 O19 H8 H9 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H10 H11 CONECT C21 4 C20 H12 H13 C13 CONECT O11 2 P12 C4 CONECT C4 4 O11 C3 C5 H15 CONECT C3 4 C4 O7 C2 H16 CONECT O7 2 C3 H17 CONECT C2 4 C3 O8 C1 H18 CONECT O8 2 C2 H19 CONECT C5 4 C4 C6 O10 H20 CONECT C6 4 C5 C1 H21 H22 CONECT C1 4 C2 C6 O9 H23 CONECT O9 2 C1 H24 CONECT O10 2 C5 C7 CONECT H1 1 O15 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C17 CONECT H5 1 C23 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 O7 CONECT H18 1 C2 CONECT H19 1 O8 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C1 CONECT H24 1 O9 CONECT C7 4 O10 C8 H14 H25 CONECT C13 4 C21 C14 H35 H36 CONECT C14 4 C13 C15 H37 H38 CONECT C15 4 C14 C19 H39 H40 CONECT C19 4 C15 C22 H41 H42 CONECT C22 4 C19 C24 H43 H44 CONECT C24 4 C22 C25 H45 H46 CONECT C25 4 C24 C26 H47 H48 CONECT C26 4 C25 C27 H49 H50 CONECT C27 4 C26 C28 H51 H52 CONECT C28 4 C27 C29 H53 H54 CONECT C29 4 C28 C30 H55 H56 CONECT C30 4 C29 C31 H57 H58 CONECT C31 4 C30 C32 H59 H60 CONECT C32 4 C31 C33 H61 H62 CONECT C33 4 C32 C34 H541 H551 CONECT C34 4 C33 H561 H571 H581 CONECT H35 1 C13 CONECT H36 1 C13 CONECT H37 1 C14 CONECT H38 1 C14 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C19 CONECT H42 1 C19 CONECT H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C25 CONECT H48 1 C25 CONECT H49 1 C26 CONECT H50 1 C26 CONECT H51 1 C27 CONECT H52 1 C27 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H55 1 C29 CONECT H56 1 C29 CONECT H57 1 C30 CONECT H58 1 C30 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H61 1 C32 CONECT H62 1 C32 CONECT C8 4 C7 C9 C35 H591 CONECT C9 4 C8 C10 H601 H611 CONECT C10 4 C9 C11 H621 H63 CONECT C11 4 C10 C12 H64 H65 CONECT C12 4 C11 C35 H66 H67 CONECT C35 4 C8 C12 H68 H69 CONECT H14 1 C7 CONECT H25 1 C7 CONECT H541 1 C33 CONECT H551 1 C33 CONECT H561 1 C34 CONECT H571 1 C34 CONECT H581 1 C34 CONECT H591 1 C8 CONECT H601 1 C9 CONECT H611 1 C9 CONECT H621 1 C10 CONECT H63 1 C10 CONECT H64 1 C11 CONECT H65 1 C11 CONECT H66 1 C12 CONECT H67 1 C12 CONECT H68 1 C35 CONECT H69 1 C35 END HET 0OA 115 HETSYN 0OA phosphatidylinositol ether lipid analogue 24 (PIA24) HETNAM 0OA (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxy HETNAM 2 0OA cyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrog HETNAM 3 0OA en (S)-phosphate FORMUL 0OA C35 H69 O10 P1 RESIDUE 0OB 24 CONECT CAU 3 OAC CAM O1 CONECT OAC 1 CAU CONECT CAM 4 CAU CAN H2 H3 CONECT CAN 4 CAM CAW H4 H5 CONECT CAW 3 CAN CAK SAS CONECT CAK 3 CAW CAX H6 CONECT SAS 2 CAW CAY CONECT CAX 3 CAK CAY CAI CONECT CAY 3 SAS CAX CAJ CONECT CAJ 3 CAY CAH H7 CONECT CAH 3 CAJ CAG H8 CONECT CAG 3 CAH CAI H9 CONECT CAI 3 CAX CAG H10 CONECT H2 1 CAM CONECT H3 1 CAM CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAI CONECT O1 2 CAU H1 CONECT H1 1 O1 END HET 0OB 24 HETNAM 0OB 3-(1-benzothiophen-2-yl)propanoic acid FORMUL 0OB C11 H10 O2 S1 RESIDUE 0OC 20 CONECT CAA 4 NAJ H1 H2 H3 CONECT NAJ 3 CAA CAB SAK CONECT CAB 4 NAJ H4 H5 H6 CONECT SAK 4 NAJ OAC OAD CAI CONECT OAC 1 SAK CONECT OAD 1 SAK CONECT CAI 3 SAK CAF CAG CONECT CAF 3 CAI CAE H7 CONECT CAE 3 CAF SAH H8 CONECT SAH 2 CAE CAG CONECT CAG 3 CAI SAH H9 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAF CONECT H8 1 CAE CONECT H9 1 CAG END HET 0OC 20 HETNAM 0OC N,N-dimethylthiophene-3-sulfonamide FORMUL 0OC C6 H9 N1 O2 S2 RESIDUE 0OD 63 CONECT CL1 1 RH CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT S1 2 C3 C5 CONECT C2 4 N1 C3 C4 H2 CONECT N2 3 C1 C4 H3 CONECT O2 1 C10 CONECT C3 4 S1 C2 H4 H5 CONECT N3 3 C10 C11 H6 CONECT C4 4 C2 N2 C5 H7 CONECT C5 4 S1 C4 C6 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 3 O2 N3 C9 CONECT C11 4 N3 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 RH C12 C14 C17 CONECT C14 4 RH C13 C15 C18 CONECT C15 4 RH C14 C16 C19 CONECT C16 4 RH C15 C17 C20 CONECT C17 4 RH C13 C16 C21 CONECT C18 4 C14 H21 H22 H23 CONECT C19 4 C15 H24 H25 H26 CONECT C20 4 C16 H27 H28 H29 CONECT C21 4 C17 H30 H31 H32 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT CL2 1 RH CONECT CL3 1 RH END HET 0OD 63 HETSYN 0OD [Cp*(Biot-methylene)RhCl(H2O)2]+ HETNAM 0OD trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5- HETNAM 2 0OD [(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4 HETNAM 3 0OD -yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+) FORMUL 0OD C21 H32 Cl3 N3 O2 Rh1 S1 1+ RESIDUE 0OE 61 CONECT N1 3 N2 C5 H1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H2 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT C12 3 C4 N13 N16 CONECT N13 3 C12 C14 C31 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 N16 C20 CONECT N16 2 C12 C15 CONECT C17 3 C14 C18 H7 CONECT C18 3 C17 C19 H8 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H9 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT C27 3 C24 O28 O29 CONECT O28 2 C27 H14 CONECT O29 1 C27 CONECT CL 1 C8 CONECT C31 4 N13 C32 H15 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 C35 C38 CONECT C35 3 N34 N36 H21 CONECT N36 2 C35 C37 CONECT C37 3 N36 C38 H22 CONECT C38 3 N34 C37 H23 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 O28 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C35 CONECT H22 1 C37 CONECT H23 1 C38 END HET 0OE 61 HETNAM 0OE 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imid HETNAM 2 0OE azol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid FORMUL 0OE C29 H23 Cl1 N6 O2 RESIDUE 0OF 60 CONECT C1 4 C2 C7 C26 H1 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 C24 CONECT C4 3 N3 C5 C13 CONECT C5 3 C4 N6 C10 CONECT N6 3 C5 C7 C14 CONECT C7 3 C1 N6 O9 CONECT O8 1 C2 CONECT O9 1 C7 CONECT C10 3 C5 C11 H2 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H3 CONECT C13 3 C4 C12 H4 CONECT C14 3 N6 C15 C19 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 H8 CONECT C19 3 C14 C18 H9 CONECT C20 4 C11 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N3 C25 H10 H11 CONECT C25 4 C24 H12 H13 H14 CONECT C26 3 C1 C27 C31 CONECT C27 3 C26 C28 H15 CONECT C28 3 C27 C29 O32 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 C33 CONECT C31 3 C26 C30 H17 CONECT O32 2 C28 H18 CONECT C33 3 C30 C34 C38 CONECT C34 3 C33 N35 H19 CONECT N35 2 C34 C36 CONECT C36 3 N35 C37 H20 CONECT C37 3 C36 C38 H21 CONECT C38 3 C33 C37 H22 CONECT H1 1 C1 CONECT H2 1 C10 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 O32 CONECT H19 1 C34 CONECT H20 1 C36 CONECT H21 1 C37 CONECT H22 1 C38 END HET 0OF 60 HETNAM 0OF (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phe HETNAM 2 0OF nyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H HETNAM 3 0OF )-dione FORMUL 0OF C29 H22 F3 N3 O3 RESIDUE 0OG 65 CONECT C01 3 C02 N05 C27 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 N04 C21 CONECT N04 3 C03 N05 C06 CONECT N05 2 C01 N04 CONECT C06 3 N04 C07 C11 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 N12 CONECT C10 3 C09 C11 N14 CONECT C11 3 C06 C10 H4 CONECT N12 3 C09 C13 C29 CONECT C13 3 N12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H6 CONECT C19 3 C18 C20 H7 CONECT C20 3 C15 C19 O37 CONECT C21 3 C03 C22 O25 CONECT C22 3 C21 C23 H8 CONECT C23 3 C22 C24 H9 CONECT C24 3 C23 O25 C26 CONECT O25 2 C21 C24 CONECT C26 4 C24 H10 H11 H12 CONECT C27 4 C01 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT C29 4 N12 C30 H18 H19 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 N32 H21 CONECT N32 3 C31 C33 H20 CONECT C33 3 N32 C34 O36 CONECT C34 3 C33 C35 H22 CONECT C35 3 C30 C34 H23 CONECT O36 1 C33 CONECT O37 2 C20 H24 CONECT C38 3 C17 O39 O40 CONECT O39 2 C38 H25 CONECT O40 1 C38 CONECT H1 1 C02 CONECT H2 1 C07 CONECT H3 1 C08 CONECT H4 1 C11 CONECT H5 1 C16 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H21 1 C31 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 O37 CONECT H25 1 O39 CONECT H20 1 N32 END HET 0OG 65 HETNAM 0OG 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1 HETNAM 2 0OG -[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazo HETNAM 3 0OG l-2-yl}-4-hydroxybenzoic acid FORMUL 0OG C30 H25 N5 O5 RESIDUE 0OH 49 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAB OAS CONECT OAG 1 PBC CONECT OAB 2 PBC H2 CONECT OAS 2 PBC PBE CONECT PBE 4 OAS OAI OAD OAT CONECT OAI 2 PBE H3 CONECT OAD 1 PBE CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAH OAC OAR CONECT OAH 2 PBD H4 CONECT OAC 1 PBD CONECT OAR 2 PBD CAL CONECT CAL 4 OAR CBB H5 H6 CONECT CBB 4 CAL CAZ CAN CAX CONECT CAZ 4 CBB CAN CAY H7 CONECT CAN 4 CBB CAZ H8 H9 CONECT CAX 4 CBB OAE CAM H10 CONECT OAE 2 CAX H11 CONECT CAM 4 CAX CAY H12 H13 CONECT CAY 4 CAZ CAM N9 H14 CONECT N9 3 CAY C8 C4 CONECT C8 3 N9 N7 H15 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAB CONECT H3 1 OAI CONECT H4 1 OAH CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAZ CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAX CONECT H11 1 OAE CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAY CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 END HET 0OH 49 HETNAM 0OH North-methanocarba-2'-deoxyadenosine triphosphate FORMUL 0OH C12 H18 N5 O11 P3 RESIDUE 0OJ 49 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAB OAS CONECT OAG 2 PBC H2 CONECT OAB 1 PBC CONECT OAS 2 PBC PBE CONECT PBE 4 OAS OAI OAD OAT CONECT OAI 1 PBE CONECT OAD 2 PBE H3 CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAH OAC OAR CONECT OAH 1 PBD CONECT OAC 2 PBD H4 CONECT OAR 2 PBD CAL CONECT CAL 4 OAR CAY H5 H6 CONECT CAY 4 CAL CAZ CAX H7 CONECT CAZ 4 CAY CAN CBB H8 CONECT CAN 4 CAZ CBB H9 H10 CONECT CAX 4 CAY OAE CAM H11 CONECT OAE 2 CAX H12 CONECT CAM 4 CAX CBB H13 H14 CONECT CBB 4 CAZ CAN CAM N9 CONECT N9 3 CBB C8 C4 CONECT C8 3 N9 N7 H15 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAG CONECT H3 1 OAD CONECT H4 1 OAC CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAY CONECT H8 1 CAZ CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAX CONECT H12 1 OAE CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 END HET 0OJ 49 HETNAM 0OJ South-methanocarba-2'-deoxyadenosine triphosphate FORMUL 0OJ C12 H18 N5 O11 P3 RESIDUE 0OK 27 CONECT CAG 3 CAC CAM H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAM H5 CONECT CAM 3 CAG CAH NAQ CONECT NAQ 3 CAM CAK CAN CONECT CAK 3 NAQ NAL H6 CONECT NAL 2 CAK CAO CONECT CAO 3 NAL CAI CAP CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE CAJ H9 CONECT CAJ 3 CAF CAP H10 CONECT CAP 3 CAO CAJ CAN CONECT CAN 3 NAQ CAP OAA CONECT OAA 1 CAN CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAJ END HET 0OK 27 HETNAM 0OK 3-phenylquinazolin-4(3H)-one FORMUL 0OK C14 H10 N2 O1 RESIDUE 0OL 29 CONECT CAJ 4 CAH NAN H1 H2 CONECT CAH 4 CAJ CAG H3 H4 CONECT CAG 4 CAH CAI H5 H6 CONECT CAI 4 CAG CAK H7 H8 CONECT CAK 4 CAI NAN H9 H10 CONECT NAN 3 CAJ CAK CAL CONECT CAL 3 NAN OAA CAM CONECT OAA 1 CAL CONECT CAM 3 CAL CAE CAF CONECT CAE 3 CAM CAC H11 CONECT CAC 3 CAE CAB H12 CONECT CAB 3 CAC CAD H13 CONECT CAD 3 CAB CAF H14 CONECT CAF 3 CAM CAD H15 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 CAB CONECT H14 1 CAD CONECT H15 1 CAF END HET 0OL 29 HETNAM 0OL phenyl(piperidin-1-yl)methanone FORMUL 0OL C12 H15 N1 O1 RESIDUE 0OM 27 CONECT CAG 3 CAC CAO H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAO H5 CONECT CAO 3 CAG CAH CAK CONECT CAK 4 CAO OAM H6 H7 CONECT OAM 2 CAK CAN CONECT CAN 3 OAM OAA CAP CONECT OAA 1 CAN CONECT CAP 3 CAN CAI CAJ CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAF H9 CONECT CAF 3 CAE NAL H10 CONECT NAL 2 CAF CAJ CONECT CAJ 3 CAP NAL H11 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAJ END HET 0OM 27 HETSYN 0OM Benzyl nicotinate HETNAM 0OM benzyl pyridine-3-carboxylate FORMUL 0OM C13 H11 N1 O2 RESIDUE 0ON 25 CONECT CAG 3 CAC CAN H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAN H5 CONECT CAN 3 CAG CAH NAL CONECT NAL 3 CAN CAM H6 CONECT CAM 3 NAL OAA CAO CONECT OAA 1 CAM CONECT CAO 3 CAM CAI CAJ CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE NAK H9 CONECT NAK 2 CAF CAJ CONECT CAJ 3 CAO NAK H10 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 NAL CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAJ END HET 0ON 25 HETSYN 0ON N-phenylnicotinamide HETNAM 0ON N-phenylpyridine-3-carboxamide FORMUL 0ON C12 H10 N2 O1 RESIDUE 0OO 27 CONECT CAG 3 CAC CAN H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAN H5 CONECT CAN 3 CAG CAH OAL CONECT OAL 2 CAN CAO CONECT CAO 3 OAL CAJ CAI CONECT CAJ 3 CAO CAM H6 CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE CAM H9 CONECT CAM 3 CAJ CAF CAK CONECT CAK 4 CAM OAA H10 H11 CONECT OAA 2 CAK H12 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 OAA END HET 0OO 27 HETNAM 0OO (3-phenoxyphenyl)methanol FORMUL 0OO C13 H12 O2 RESIDUE 0OP 30 CONECT CAF 3 CAC CAN H1 CONECT CAC 3 CAF CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAG H4 CONECT CAG 3 CAD CAN H5 CONECT CAN 3 CAF CAG CAL CONECT CAL 4 CAN OAM H6 H7 CONECT OAM 2 CAL CAP CONECT CAP 3 OAM CAJ CAI CONECT CAJ 3 CAP CAO H8 CONECT CAI 3 CAP CAE H9 CONECT CAE 3 CAI CAH H10 CONECT CAH 3 CAE CAO H11 CONECT CAO 3 CAJ CAH CAK CONECT CAK 4 CAO OAA H12 H13 CONECT OAA 2 CAK H14 CONECT H1 1 CAF CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAE CONECT H11 1 CAH CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 OAA END HET 0OP 30 HETNAM 0OP [3-(benzyloxy)phenyl]methanol FORMUL 0OP C14 H14 O2 RESIDUE 0OQ 43 CONECT OAB 1 CAU CONECT CAU 3 OAB CAL NAY CONECT CAL 3 CAU CAF H1 CONECT CAF 3 CAL CAG H2 CONECT CAG 3 CAF CAT H3 CONECT CAT 3 CAG NAY CAW CONECT NAY 3 CAU CAT CAP CONECT CAP 4 NAY CAV H4 H5 CONECT CAV 4 CAP CAN CAM H6 CONECT CAN 4 CAV NAX H7 H8 CONECT CAM 4 CAV CAW H9 H10 CONECT CAW 4 CAT CAM CAO H11 CONECT CAO 4 CAW NAX H12 H13 CONECT NAX 3 CAN CAO CAQ CONECT CAQ 3 NAX OAA CAR CONECT OAA 1 CAQ CONECT CAR 3 CAQ CAH CAI CONECT CAH 3 CAR CAJ H14 CONECT CAJ 3 CAH CAS H15 CONECT CAS 3 CAJ CAZ CAK CONECT CAZ 4 CAS FAD FAE FAC CONECT FAD 1 CAZ CONECT FAE 1 CAZ CONECT FAC 1 CAZ CONECT CAK 3 CAS CAI H16 CONECT CAI 3 CAR CAK H17 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAV CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAW CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H16 1 CAK CONECT H17 1 CAI END HET 0OQ 43 HETNAM 0OQ (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexa HETNAM 2 0OQ hydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one FORMUL 0OQ C19 H17 F3 N2 O2 RESIDUE 0OR 43 CONECT O19 2 P20 H1 CONECT P20 4 O19 O21 O22 O23 CONECT O21 1 P20 CONECT O22 2 P20 H2 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 H3 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H4 H5 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H6 H7 H8 CONECT C31 4 C29 H9 H10 H11 CONECT C32 4 C29 O33 C34 H12 CONECT O33 2 C32 H13 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H14 CONECT C37 4 N36 C38 H15 H16 CONECT C38 4 C37 C39 H17 H18 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 H19 H20 CONECT H1 1 O19 CONECT H2 1 O22 CONECT H3 1 O26 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 CONECT H7 1 C30 CONECT H8 1 C30 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C32 CONECT H13 1 O33 CONECT H14 1 N36 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 N41 CONECT H20 1 N41 END HET 0OR 43 HETNAM 0OR N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp HETNAM 2 0OR horyl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide FORMUL 0OR C9 H20 N2 O10 P2 RESIDUE 0OS 77 CONECT CBM 3 CAQ CBL O5 CONECT CAQ 3 CBM CBI H2 CONECT CBL 3 CBM CAN O4 CONECT CAN 3 CBL CAM H1 CONECT CAM 3 CAN CBI H5 CONECT CBI 3 CAQ CAM CAV CONECT CAV 4 CBI CAY H6 H7 CONECT CAY 4 CAV CBO H8 H9 CONECT CBO 4 CAY CBK OBD H10 CONECT CBK 3 CBO CAP CAL CONECT CAP 3 CBK CBJ H11 CONECT CAL 3 CBK CAJ H12 CONECT CAJ 3 CAL CAK H13 CONECT CAK 3 CAJ CBJ H14 CONECT CBJ 3 CAP CAK O1 CONECT OBD 2 CBO C CONECT C 3 OBD O CA CONECT O 1 C CONECT CA 4 C CB N H16 CONECT CB 4 CA CAT H17 H18 CONECT CAT 4 CB CAU H19 H20 CONECT CAU 4 CAT CAZ H21 H22 CONECT CAZ 4 CAU N H23 H24 CONECT N 3 CA CAZ S1 CONECT S1 4 N OAE OAF CBN CONECT OAE 1 S1 CONECT OAF 1 S1 CONECT CBN 3 S1 CAR CAS CONECT CAR 3 CBN CBG H27 CONECT CBG 3 CAR CL2 CAO CONECT CL2 1 CBG CONECT CAO 3 CBG CBH H28 CONECT CBH 3 CAO CL1 CAS CONECT CL1 1 CBH CONECT CAS 3 CBN CBH H29 CONECT H2 1 CAQ CONECT H5 1 CAM CONECT H6 1 CAV CONECT H7 1 CAV CONECT H8 1 CAY CONECT H9 1 CAY CONECT H10 1 CBO CONECT H11 1 CAP CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H16 1 CA CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CAT CONECT H20 1 CAT CONECT H21 1 CAU CONECT H22 1 CAU CONECT H23 1 CAZ CONECT H24 1 CAZ CONECT H27 1 CAR CONECT H28 1 CAO CONECT H29 1 CAS CONECT O1 2 CBJ C2 CONECT C2 4 O1 H26 H30 C3 CONECT H26 1 C2 CONECT H30 1 C2 CONECT C3 3 C2 O2 O3 CONECT O2 2 C3 H33 CONECT H33 1 O2 CONECT O3 1 C3 CONECT O4 2 CBL C4 CONECT C4 4 O4 H3 H4 H15 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H15 1 C4 CONECT O5 2 CBM C5 CONECT C5 4 O5 H25 H31 H32 CONECT H1 1 CAN CONECT H25 1 C5 CONECT H31 1 C5 CONECT H32 1 C5 END HET 0OS 77 HETNAM 0OS {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]pipe HETNAM 2 0OS ridin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl] HETNAM 3 0OS phenoxy}acetic acid FORMUL 0OS C31 H33 Cl2 N1 O9 S1 RESIDUE 0OT 51 CONECT CAA 4 CAL H1 H2 H3 CONECT CAL 4 CAA OAT H4 H5 CONECT OAT 2 CAL CAY CONECT CAY 3 OAT CAV CAX CONECT CAV 3 CAY BR2 CAI CONECT BR2 1 CAV CONECT CAI 3 CAV CAU H6 CONECT CAU 3 CAI BR1 CAJ CONECT BR1 1 CAU CONECT CAJ 3 CAU CAX H7 CONECT CAX 3 CAY CAJ CAP CONECT CAP 4 CAX NAQ H8 H9 CONECT NAQ 3 CAP CAN H10 CONECT CAN 4 NAQ CAM H12 H13 CONECT CAM 4 CAN CAO H14 H15 CONECT CAO 4 CAM NAR H16 H17 CONECT NAR 3 CAO CAW H18 CONECT CAW 3 NAR CAK NAS CONECT CAK 3 CAW CAZ H19 CONECT CAZ 3 CAK OAB CBB CONECT OAB 1 CAZ CONECT CBB 3 CAZ CAH CBA CONECT CAH 3 CBB CAF H21 CONECT CAF 3 CAH CAE H22 CONECT CAE 3 CAF CAG H23 CONECT CAG 3 CAE CBA H24 CONECT CBA 3 CBB CAG NAS CONECT NAS 3 CAW CBA H11 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 NAQ CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAR CONECT H19 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAE CONECT H24 1 CAG CONECT H11 1 NAS END HET 0OT 51 HETNAM 0OT 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)q HETNAM 2 0OT uinolin-4(1H)-one FORMUL 0OT C21 H23 Br2 N3 O2 RESIDUE 0OU 44 CONECT CAI 3 CAS CAU H1 CONECT CAS 3 CAI CL1 CAH CONECT CL1 1 CAS CONECT CAH 3 CAS CAT H2 CONECT CAT 3 CAH CL2 CAJ CONECT CL2 1 CAT CONECT CAJ 3 CAT CAU H3 CONECT CAU 3 CAI CAJ CAO CONECT CAO 4 CAU NAP H4 H5 CONECT NAP 3 CAO CAM H6 CONECT CAM 4 NAP CAL H8 H9 CONECT CAL 4 CAM CAN H10 H11 CONECT CAN 4 CAL NAQ H12 H13 CONECT NAQ 3 CAN CAV H14 CONECT CAV 3 NAQ CAK NAR CONECT CAK 3 CAV CAW H15 CONECT CAW 3 CAK OAA CAY CONECT OAA 1 CAW CONECT CAY 3 CAW CAG CAX CONECT CAG 3 CAY CAE H17 CONECT CAE 3 CAG CAD H18 CONECT CAD 3 CAE CAF H19 CONECT CAF 3 CAD CAX H20 CONECT CAX 3 CAY CAF NAR CONECT NAR 3 CAV CAX H7 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAJ CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAP CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAQ CONECT H15 1 CAK CONECT H17 1 CAG CONECT H18 1 CAE CONECT H19 1 CAD CONECT H20 1 CAF CONECT H7 1 NAR END HET 0OU 44 HETNAM 0OU 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin- HETNAM 2 0OU 4(1H)-one FORMUL 0OU C19 H19 Cl2 N3 O1 RESIDUE 0OV 42 CONECT C24 3 C15 N20 N25 CONECT C22 2 C21 N23 CONECT C21 4 C22 N20 H1 H2 CONECT C18 3 C16 C19 H3 CONECT C16 3 C18 C15 O17 CONECT C15 3 C24 C16 C13 CONECT C6 4 C5 C7 H4 H5 CONECT C4 4 C2 C5 H6 H7 CONECT C2 4 C4 C1 C8 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C11 3 O10 N12 N25 CONECT C5 4 C6 C4 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C2 C7 O10 H16 CONECT O10 2 C11 C8 CONECT N12 2 C11 C13 CONECT C13 3 C15 N12 N14 CONECT N14 3 C13 H17 H18 CONECT O17 1 C16 CONECT C19 3 C18 N20 H19 CONECT N20 3 C24 C21 C19 CONECT N23 1 C22 CONECT N25 2 C24 C11 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C18 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 N14 CONECT H18 1 N14 CONECT H19 1 C19 END HET 0OV 42 HETNAM 0OV [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrid HETNAM 2 0OV o[2,3-d]pyrimidin-8(5H)-yl]acetonitrile FORMUL 0OV C16 H19 N5 O2 RESIDUE 0OW 45 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 C4 O3 CONECT C4 3 C2 C5 C16 CONECT C5 3 C4 N6 N7 CONECT C10 4 C11 C14 O9 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C10 C13 H10 H11 CONECT O3 1 C2 CONECT N6 3 C5 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 O9 N15 CONECT O9 2 C10 C8 CONECT N15 2 C8 C16 CONECT C16 3 C4 N15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C20 C23 H14 CONECT C20 4 C18 C21 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 C23 H19 H20 CONECT C23 4 C18 C22 O25 H21 CONECT O25 2 C23 H22 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 O25 END HET 0OW 45 HETNAM 0OW 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclope HETNAM 2 0OW ntyl]oxy}pyrimidine-5-carboxamide FORMUL 0OW C15 H22 N4 O4 RESIDUE 0OX 30 CONECT C2 3 C4 N1 O3 CONECT C4 3 C2 C5 C15 CONECT C5 3 C4 N6 H1 CONECT C10 4 C11 C9 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 C9 H8 H9 CONECT N1 3 C2 H10 H11 CONECT O3 1 C2 CONECT N6 2 C5 C7 CONECT C7 3 N6 O8 N14 CONECT O8 2 C7 C9 CONECT C9 4 C10 C13 O8 H12 CONECT N14 2 C7 C15 CONECT C15 3 C4 N14 N16 CONECT N16 3 C15 H13 H14 CONECT H1 1 C5 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C9 CONECT H13 1 N16 CONECT H14 1 N16 END HET 0OX 30 HETNAM 0OX 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide FORMUL 0OX C10 H14 N4 O2 RESIDUE 0OY 28 CONECT O1 1 C1 CONECT C1 3 O1 N C2 CONECT N 3 C1 C11 C8 CONECT C11 4 N C10 H1 H2 CONECT C10 4 C11 O3 H3 H4 CONECT O3 2 C10 C9 CONECT C9 4 O3 C8 H5 H6 CONECT C8 4 N C9 H7 H8 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H9 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 H11 CONECT C4 3 C5 C3 H12 CONECT C3 3 C2 C4 H13 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 O2 CONECT H12 1 C4 CONECT H13 1 C3 END HET 0OY 28 HETNAM 0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone FORMUL 0OY C11 H13 N1 O3 RESIDUE 0P0 38 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 HG CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C2 HA2 HA3 CONECT C2 3 CA2 O2 OXT1 CONECT O2 1 C2 CONECT OXT1 2 C2 HXT1 CONECT H 1 N CONECT H2 1 N CONECT H3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 SG CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1OXT1 END HET 0P0 38 HETSYN 0P0 glutathione HETNAM 0P0 N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine FORMUL 0P0 C10 H18 N3 O6 S1 1+ RESIDUE 0P1 82 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT CA2 4 CB2 N2 P HA2 CONECT CB2 4 CA2 CG HB12 HB22 CONECT CG 4 CB2 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 HN2 CONECT P 4 CA2 O11 O21 OP CONECT O11 1 P CONECT O21 2 P HO2 CONECT CA3 4 CB3 CC OP HA3 CONECT CB3 4 CA3 CG1 HB13 HB23 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3CD11 CZ HE1 CONECT CE2 3CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CC 3 CA3 OS O4 CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA3 CONECT OS 2 CC CS CONECT O4 1 CC CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA2 1 CA2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN2 1 N2 xxCONECT HO2 1 O21 CONECT HA3 1 CA3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HD1 1CD11 CONECT HD2 1CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET 0P1 82 HETSYN 0P1 Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe HETNAM 0P1 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1 HETNAM 2 0P1 -benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-me HETNAM 3 0P1 thylbutyl}-L-alaninamide FORMUL 0P1 C29 H40 N3 O9 P1 RESIDUE 0P2 49 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 HN2 CONECT CA1 4 N1 CB1 B HA1 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT B 3 CA1 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0P2 49 HETSYN 0P2 ZAIB HETNAM 0P2 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboran HETNAM 2 0P2 yl)-2-methylbutyl]-L-alaninamide FORMUL 0P2 C16 H25 B1 N2 O5 RESIDUE 0P4 41 CONECT CAH 3 CAR CAT H1 CONECT CAR 3 CAH CL1 CAG CONECT CL1 1 CAR CONECT CAG 3 CAR CAS H2 CONECT CAS 3 CAG CL2 CAI CONECT CL2 1 CAS CONECT CAI 3 CAS CAT H3 CONECT CAT 3 CAH CAI CAM CONECT CAM 4 CAT NAO H4 H5 CONECT NAO 3 CAM CAK H6 CONECT CAK 4 NAO CAJ H8 H9 CONECT CAJ 4 CAK CAL H10 H11 CONECT CAL 4 CAJ NAP H12 H13 CONECT NAP 3 CAL CAU H14 CONECT CAU 3 NAP NAQ NAN CONECT NAQ 3 CAU CAW H15 CONECT CAW 3 NAQ CAF CAV CONECT CAF 3 CAW CAD H16 CONECT CAD 3 CAF CAC H17 CONECT CAC 3 CAD CAE H18 CONECT CAE 3 CAC CAV H19 CONECT CAV 3 CAW CAE NAN CONECT NAN 2 CAU CAV CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 NAO CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAP CONECT H15 1 NAQ CONECT H16 1 CAF CONECT H17 1 CAD CONECT H18 1 CAC CONECT H19 1 CAE END HET 0P4 41 HETNAM 0P4 N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane HETNAM 2 0P4 -1,3-diamine FORMUL 0P4 C17 H18 Cl2 N4 RESIDUE 0P5 56 CONECT CL1 1 CAY CONECT CAY 3 CL1 CAJ CBD CONECT CAJ 3 CAY CAZ H1 CONECT CAZ 3 CAJ OAV CAF CONECT OAV 2 CAZ CAA CONECT CAA 4 OAV H2 H3 H4 CONECT CAF 3 CAZ CAG H5 CONECT CAG 3 CAF CBD H6 CONECT CBD 3 CAY CAG OAW CONECT OAW 2 CBD C4 CONECT C4 3 OAW C5 N3 CONECT C5 3 C4 C6 H7 CONECT N3 2 C4 C2 CONECT C2 3 N3 N N1 CONECT N 3 C2 CA CAM CONECT CA 4 N C H8 H9 CONECT CAM 4 N CAL H10 H11 CONECT CAL 4 CAM NAS H12 H13 CONECT NAS 3 CAL C H14 CONECT C 3 CA NAS O CONECT O 1 C CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAT CONECT NAT 3 C6 CAN H15 CONECT CAN 4 NAT CBC H16 H17 CONECT CBC 3 CAN NAU NAR CONECT NAU 3 CBC CBG H18 CONECT CBG 3 NAU CAI CBF CONECT CAI 3 CBG CAE H19 CONECT CAE 3 CAI CAD H20 CONECT CAD 3 CAE CAH H21 CONECT CAH 3 CAD CBF H22 CONECT CBF 3 CBG CAH NAR CONECT NAR 2 CBC CBF CONECT H1 1 CAJ CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 C5 CONECT H8 1 CA CONECT H9 1 CA CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAS CONECT H15 1 NAT CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 NAU CONECT H19 1 CAI CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAH END HET 0P5 56 HETNAM 0P5 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4- HETNAM 2 0P5 methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one FORMUL 0P5 C23 H22 Cl1 N7 O3 RESIDUE 0P6 20 CONECT CAE 3 CAG CAI H1 CONECT CAG 3 CAE CAK H2 CONECT CAK 3 CAG CAF CAL CONECT CAF 3 CAK CAC H3 CONECT CAC 3 CAF CAD H4 CONECT CAD 3 CAC CAJ H5 CONECT CAJ 3 CAD OAB CAL CONECT OAB 2 CAJ H6 CONECT CAL 3 CAK CAJ NAH CONECT NAH 2 CAL CAI CONECT CAI 3 CAE NAH NAA CONECT NAA 3 CAI H7 H8 CONECT H1 1 CAE CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 OAB CONECT H7 1 NAA CONECT H8 1 NAA END HET 0P6 20 HETNAM 0P6 2-aminoquinolin-8-ol FORMUL 0P6 C9 H8 N2 O1 RESIDUE 0P8 48 CONECT CAA 4 OAS H1 H2 H3 CONECT OAS 2 CAA CAX CONECT CAX 3 OAS CAU CAW CONECT CAU 3 CAX BR1 CAI CONECT BR1 1 CAU CONECT CAI 3 CAU CAT H4 CONECT CAT 3 CAI BR2 CAJ CONECT BR2 1 CAT CONECT CAJ 3 CAT CAW H5 CONECT CAW 3 CAX CAJ CAO CONECT CAO 4 CAW NAP H6 H7 CONECT NAP 3 CAO CAM H8 CONECT CAM 4 NAP CAL H10 H11 CONECT CAL 4 CAM CAN H12 H13 CONECT CAN 4 CAL NAQ H14 H15 CONECT NAQ 3 CAN CAV H16 CONECT CAV 3 NAQ CAK NAR CONECT CAK 3 CAV CAY H17 CONECT CAY 3 CAK OAB CBA CONECT OAB 1 CAY CONECT CBA 3 CAY CAH CAZ CONECT CAH 3 CBA CAF H19 CONECT CAF 3 CAH CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CAE CAZ H22 CONECT CAZ 3 CBA CAG NAR CONECT NAR 3 CAV CAZ H9 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 NAP CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 NAQ CONECT H17 1 CAK CONECT H19 1 CAH CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG CONECT H9 1 NAR END HET 0P8 48 HETNAM 0P8 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino) HETNAM 2 0P8 quinolin-4(1H)-one FORMUL 0P8 C20 H21 Br2 N3 O2 RESIDUE 0PA 21 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C3 C6 H7 H7A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 0PA 21 HETNAM 0PA cyclopentylacetic acid FORMUL 0PA C7 H12 O2 RESIDUE 0PC 51 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 CM CONECT O3 1 C9 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT CM 4 C9 CL1 HM1 HM2 CONECT CL1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0PC 51 HETSYN 0PC ZPACK HETNAM 0PC Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl- HETNAM 2 0PC 2-oxopropyl]-L-phenylalaninamide FORMUL 0PC C21 H23 Cl1 N2 O4 RESIDUE 0PF 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 3 C6 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C25 CONECT N13 3 C12 C14 S15 CONECT C14 4 N13 H12 H13 H14 CONECT S15 4 N13 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C24 CONECT C19 3 C18 N20 H15 CONECT N20 2 C19 N21 CONECT N21 3 N20 C22 C24 CONECT C22 4 N21 C23 H16 H17 CONECT C23 4 C22 H18 H19 H20 CONECT C24 3 C18 N21 C25 CONECT C25 3 C12 C24 C26 CONECT C26 3 C9 C25 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C26 END HET 0PF 47 HETNAM 0PF 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[ HETNAM 2 0PF 4,3-c][2,1]benzothiazine 4,4-dioxide FORMUL 0PF C20 H21 N3 O2 S1 RESIDUE 0PI 65 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 C HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O11 O21 OS CONECT O11 1 P CONECT O21 2 P HO2 CONECT OS 2 P CA CONECT CA 4 OS C9 CB HA CONECT C9 3 CA O N1 CONECT O 1 C9 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C9 CA1 H CONECT CA1 4 N1 CC CB1 HA1 CONECT CC 3 CA1 O3 OXT CONECT O3 1 CC CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OXT 2 CC HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C xxCONECT HO2 1 O21 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD24 1CD21 CONECT HD25 1CD21 CONECT HD26 1CD21 CONECT HXT 1 OXT END HET 0PI 65 HETSYN 0PI ZGP(O)LL HETNAM 0PI N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9 HETNAM 2 0PI -phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine FORMUL 0PI C21 H33 N2 O8 P1 RESIDUE 0PJ 66 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 C HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O11 O21 N1 CONECT O11 1 P CONECT O21 2 P HO2 CONECT N1 3 P CA H CONECT CA 4 N1 C9 CB HA CONECT C9 3 CA O N2 CONECT O 1 C9 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA1 H3 CONECT CA1 4 N2 CC CB1 HA1 CONECT CC 3 CA1 O3 OXT CONECT O3 1 CC CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OXT 2 CC HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C xxCONECT HO2 1 O21 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H3 1 N2 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD24 1CD21 CONECT HD25 1CD21 CONECT HD26 1CD21 CONECT HXT 1 OXT END HET 0PJ 66 HETSYN 0PJ ZGPLL HETNAM 0PJ N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 0PJ sphoryl]-L-leucyl-L-leucine FORMUL 0PJ C21 H34 N3 O7 P1 RESIDUE 0PK 70 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P N1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 P CA1 H CONECT CA1 4 N1 C CB1 HA1 CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 HD11 HD12 HD13 CONECT CD21 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H1 CONECT CA2 4 N2 C9 CB2 HA2 CONECT C9 3 CA2 O3 OXT CONECT O3 1 C9 CONECT CB2 4 CA2 HB11 HB22 HB31 CONECT OXT 2 C9 HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT HA 1 CA xxCONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1CD11 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD21 1CD21 CONECT HD22 1CD21 CONECT HD23 1CD21 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HXT 1 OXT END HET 0PK 70 HETSYN 0PK ZFPLA HETNAM 0PK N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenyleth HETNAM 2 0PK yl](hydroxy)phosphoryl]-L-leucyl-L-alanine FORMUL 0PK C25 H34 N3 O7 P1 RESIDUE 0PO 104 CONECT C 3 O1 C2 N CONECT O1 1 C CONECT N1 2 C2 C10 CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O N2 CONECT O 1 C1 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 CC CB1 HA1 CONECT CC 4 CA1 OXT CM HC CONECT OXT 2 CC HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 CC N11 HM1 HM2 CONECT N11 3 CM C21 C61 CONECT C21 4 N11 C31 CD H2 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 S H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT CD 3 C21 O2 N3 CONECT O2 1 CD CONECT N12 2 C22 C62 CONECT C22 3 N12 C32 H21 CONECT C32 3 C22 C42 CE CONECT C42 3 C32 C52 H42 CONECT C52 3 C42 C62 H53 CONECT C62 3 N12 C52 H63 CONECT CE 4 C32 S H11 H2A CONECT S 2 C41 CE CONECT N3 3 CD C1' HN CONECT C1' 4 N3 C2' C3' C4' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT C4' 4 C1' H4'1 H4'2 H4'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HC 1 CC CONECT HOR 1 OXT CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H21 1 C22 CONECT H42 1 C42 CONECT H53 1 C52 CONECT H63 1 C62 CONECT H11 1 CE CONECT H2A 1 CE CONECT HN 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET 0PO 104 HETNAM 0PO N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylca HETNAM 2 0PO rbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl HETNAM 3 0PO }-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2 HETNAM 4 0PO -carboxamide FORMUL 0PO C41 H52 N6 O4 S1 RESIDUE 0PP 99 CONECT C 3 O C2 N CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 C9 CB1 HA1 CONECT C9 4 CA1 OXT CM HC CONECT OXT 2 C9 HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C9 N' HM2 HM3 CONECT N' 3 CM C' HN'2 CONECT C' 3 N' O' C2' CONECT O' 1 C' CONECT C2' 4 C' CT1 C1' H2' CONECT CT1 4 C2' CT2 CT3 CT4 CONECT CT2 4 CT1 HT21 HT22 HT23 CONECT CT3 4 CT1 HT31 HT32 HT33 CONECT CT4 4 CT1 HT41 HT42 HT43 CONECT C1' 4 C2' CC H1'1 H1'2 CONECT CC 3 C1' O2 N3 CONECT O2 1 CC CONECT N3 3 CC C31 HN CONECT C31 4 N3 C41 C21 H31 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 H51 H52 H53 CONECT C21 4 C31 C11 H21 H22 CONECT C11 4 C21 H11 H12 H13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HC 1 C9 CONECT HOR 1 OXT CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN'2 1 N' CONECT H2' 1 C2' CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT23 1 CT2 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN 1 N3 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H53 1 C51 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 END HET 0PP 99 HETNAM 0PP (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2- HETNAM 2 0PP hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threon HETNAM 3 0PP yl]amino}butyl]butanediamide FORMUL 0PP C37 H51 N5 O6 RESIDUE 0PQ 66 CONECT N 3 C20 HN1 HN2 CONECT C20 4 N P CB HA CONECT P 4 C20 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 C20 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 P CA1 HM1 HM2 CONECT CA1 4 CM CB1 C21 HA1 CONECT CB1 4 CA1 CG1 HB11 HB21 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT C21 3 CA1 O7 N1 CONECT O7 1 C21 CONECT N1 3 C21 CA H CONECT CA 4 N1 C CB2 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA CG2 HB22 HB3 CONECT CG2 3 CB2 CD12 CD22 CONECT CD12 3 CG2 CE12 HD12 CONECT CD22 3 CG2 CE22 HD22 CONECT CE12 3CD12 CZ2 HE12 CONECT CE22 3CD22 CZ2 HE22 CONECT CZ2 3CE12 CE22 HZ2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 C20 xxCONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT H 1 N1 CONECT HA2 1 CA CONECT HB22 1 CB2 CONECT HB3 1 CB2 CONECT HD12 1CD12 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE22 1CE22 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 0PQ 66 HETNAM 0PQ N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho HETNAM 2 0PQ sphoryl]-2-benzylpropanoyl}-L-phenylalanine FORMUL 0PQ C27 H31 N2 O5 P1 RESIDUE 0PX 95 CONECT O 1 C CONECT C 3 O C2 N CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 CB1 CH HA1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 CE1 HD12 HD13 CONECT CD2 4 CG1 CE2 HD23 HD24 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA1 OH CB11 HH CONECT OH 2 CH HO CONECT CB11 4 CH CA' HB11 HB12 CONECT CA' 4CB11 CB' C9 HA' CONECT CB' 4 CA' CG11 CG2 HB' CONECT CG11 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT C9 3 CA' O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C11 HN2 CONECT C11 4 N3 C21 H11 H12 CONECT C21 4 C11 C31 C41 C51 CONECT C31 4 C21 H31 H32 H33 CONECT C41 4 C21 H41 H42 H43 CONECT C51 4 C21 H51 H52 H53 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD24 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB11 1CB11 CONECT HB12 1CB11 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1CG11 CONECT HG12 1CG11 CONECT HG13 1CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H53 1 C51 END HET 0PX 95 HETSYN 0PX U92163 HETNAM 0PX N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylp HETNAM 2 0PX ropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinoli HETNAM 3 0PX n-2-ylcarbonyl)-L-aspartamide FORMUL 0PX C34 H51 N5 O5 RESIDUE 0PY 11 CONECT C5 3 N1 C4 H5 CONECT N1 2 C5 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 N1 C2 H1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 0PY 11 HETSYN 0PY Azabenzene, Azine HETNAM 0PY pyridine FORMUL 0PY C5 H5 N1 RESIDUE 0PZ 19 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 O C6 H10 CONECT O 2 C5 C6 CONECT C6 4 C5 O H11 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 END HET 0PZ 19 HETNAM 0PZ (2R)-2-butyloxirane FORMUL 0PZ C6 H12 O1 RESIDUE 0Q1 42 CONECT CAU 4 CAT H1 H2 H3 CONECT CAT 3 CAU OAV CAC CONECT OAV 2 CAT NAW CONECT NAW 2 OAV CAB CONECT CAB 3 NAW CAA CAC CONECT CAA 4 CAB H4 H5 H6 CONECT CAC 3 CAT CAB CAD CONECT CAD 3 CAC CAR CAE CONECT CAR 3 CAD CAQ H7 CONECT CAQ 3 CAR CAG CAJ CONECT CAE 3 CAD CAF H8 CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAQ CAF CAH CONECT CAH 4 CAG CAI H10 H11 CONECT CAI 4 CAH CAJ H12 H13 CONECT CAJ 4 CAQ CAI OAS CAK CONECT OAS 2 CAJ H14 CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAK CAM H15 CONECT CAM 3 CAL CAN H16 CONECT CAN 3 CAM CAO H17 CONECT CAO 3 CAN CAP H18 CONECT CAP 3 CAK CAO H19 CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAR CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 OAS CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAP END HET 0Q1 42 HETNAM 0Q1 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihy HETNAM 2 0Q1 dro-1H-inden-1-ol FORMUL 0Q1 C20 H19 N1 O2 RESIDUE 0Q2 38 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H4 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N22 CONECT C8 3 C7 C9 C20 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C13 C18 H6 CONECT C13 4 C11 C14 H7 H8 CONECT C14 4 C13 C15 H9 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 C18 O19 H13 CONECT C18 4 C11 C16 H14 H15 CONECT O19 2 C16 H16 CONECT C20 4 C8 C21 H17 H5 CONECT C21 3 C20 N22 H18 CONECT N22 2 C7 C21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H5 1 C20 END HET 0Q2 38 HETNAM 0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin- HETNAM 2 0Q2 1(8H)-yl)cyclohexanol FORMUL 0Q2 C15 H18 N4 O1 RESIDUE 0Q4 129 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 N3 HC1 HC2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 CD2 HG CONECT CD1 4 CG3 HD11 HD12 HD13 CONECT CD2 4 CG3 HD21 HD22 HD23 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O2 N4 CONECT O2 1 C3 CONECT CB3 4 CA3 CG4 HB22 HB31 CONECT CG4 3 CB3 CD11 CD21 CONECT CD11 3 CG4 CE1 HD1 CONECT CD21 3 CG4 CE2 HD24 CONECT CE1 3CD11 CZ1 HE1 CONECT CE2 3CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N4 3 C3 CA4 H4 CONECT CA4 4 N4 C4 CB4 HA4 CONECT C4 3 CA4 O3 N5 CONECT O3 1 C4 CONECT CB4 4 CA4 CG5 HB23 HB32 CONECT CG5 4 CB4 CD3 HG24 HG31 CONECT CD3 3 CG5 OE1 OE2 CONECT OE1 1 CD3 CONECT OE2 2 CD3 HE21 CONECT N5 3 C4 CA5 H5 CONECT CA5 4 N5 C5 CB5 HA5 CONECT C5 3 CA5 O4 N6 CONECT O4 1 C5 CONECT CB5 4 CA5 HB11 HB24 HB33 CONECT N6 3 C5 CA6 H6 CONECT CA6 4 N6 C6 CB6 HA6 CONECT C6 3 CA6 O5 N7 CONECT O5 1 C6 CONECT CB6 4 CA6 CG6 HB25 HB34 CONECT CG6 4 CB6 CD4 HG25 HG32 CONECT CD4 4 CG6 CE HD25 HD31 CONECT CE 4 CD4 HE11 HE22 HE3 CONECT N7 3 C6 HN1 HN21 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB22 1 CB3 CONECT HB31 1 CB3 CONECT HD1 1CD11 CONECT HD24 1CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB23 1 CB4 CONECT HB32 1 CB4 CONECT HG24 1 CG5 CONECT HG31 1 CG5 CONECT HE21 1 OE2 CONECT H5 1 N5 CONECT HA5 1 CA5 CONECT HB11 1 CB5 CONECT HB24 1 CB5 CONECT HB33 1 CB5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT HB25 1 CB6 CONECT HB34 1 CB6 CONECT HG25 1 CG6 CONECT HG32 1 CG6 CONECT HD25 1 CD4 CONECT HD31 1 CD4 CONECT HE11 1 CE CONECT HE22 1 CE CONECT HE3 1 CE CONECT HN1 1 N7 CONECT HN21 1 N7 END HET 0Q4 129 HETSYN 0Q4 Inhibitor analogues of CA-p2 HETNAM 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-val HETNAM 2 0Q4 yl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutam HETNAM 3 0Q4 yl-L-alanyl-L-norleucinamide FORMUL 0Q4 C40 H70 N11 O8 1+ RESIDUE 0Q5 91 CONECT O4 1 C27 CONECT C27 3 O4 N3 C CONECT N3 3 C27 C36 C28 CONECT C36 4 N3 C35 H1 H2 CONECT C35 4 C36 C30 H3 H4 CONECT C30 3 C35 C31 C29 CONECT C31 3 C30 C32 H5 CONECT C32 3 C31 C33 H6 CONECT C33 3 C32 C34 H7 CONECT C34 3 C33 C29 H8 CONECT C29 3 C30 C34 C28 CONECT C28 4 N3 C29 H9 H10 CONECT C 3 C27 C5 C1 CONECT C5 3 C C6 C4 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 C9 N1 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT N1 3 C8 C13 N CONECT C13 3 N1 C18 C14 CONECT C18 3 C13 C17 H20 CONECT C17 3 C18 C16 H21 CONECT C16 3 C17 C15 H22 CONECT C15 3 C16 C14 H23 CONECT C14 3 C13 C15 H24 CONECT N 2 N1 C7 CONECT C7 3 C6 N C19 CONECT C19 4 C7 O H25 H26 CONECT O 2 C19 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 3 C3 C1 C20 CONECT C1 3 C C2 H30 CONECT C20 3 C2 O1 N2 CONECT O1 1 C20 CONECT N2 3 C20 S H31 CONECT S 4 N2 O2 O3 C21 CONECT O2 1 S CONECT O3 1 S CONECT C21 4 S C22 H32 H33 CONECT C22 4 C21 SI1 H34 H35 CONECT SI1 4 C22 C26 C25 C24 CONECT C26 4 SI1 H36 H37 H38 CONECT C25 4 SI1 H39 H40 H41 CONECT C24 4 SI1 H42 H43 H44 CONECT H1 1 C36 CONECT H2 1 C36 CONECT H3 1 C35 CONECT H4 1 C35 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C33 CONECT H8 1 C34 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C18 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 C14 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 O CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C1 CONECT H31 1 N2 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C24 END HET 0Q5 91 HETNAM 0Q5 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]- HETNAM 2 0Q5 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trim HETNAM 3 0Q5 ethylsilyl)ethyl]sulfonyl}benzamide FORMUL 0Q5 C36 H44 N4 O5 S1 Si1 RESIDUE 0QA 28 CONECT O2 1 N3 CONECT N3 2 O2 N2 CONECT N2 3 N3 C10 C9 CONECT C10 4 N2 H1 H2 H3 CONECT C9 4 N2 C8 H4 H5 CONECT C8 4 C9 C7 H6 H7 CONECT C7 4 C8 C6 H8 H9 CONECT C6 3 C7 O1 C5 CONECT O1 1 C6 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 N1 H12 CONECT N1 2 C3 C4 CONECT C4 3 C5 N1 H13 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C4 END HET 0QA 28 HETNAM 0QA 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one FORMUL 0QA C10 H13 N3 O2 RESIDUE 0QB 102 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C32 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT N11 3 C22 C5 CM1 CONECT C22 3 N11 O21 C32 CONECT O21 1 C22 CONECT C32 4 C11 C22 C41 H321 CONECT C41 4 C32 C5 H41 H42 CONECT C5 4 N11 C41 CM2 CM3 CONECT CM1 4 N11 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H321 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET 0QB 102 HETSYN 0QB P2-P3 butanediamide renin inhibitor (3) HETNAM 0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S) HETNAM 2 0QB -1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl HETNAM 3 0QB -2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2- HETNAM 4 0QB oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide FORMUL 0QB C36 H54 N6 O5 S1 RESIDUE 0QE 5 CONECT C1 4 CL1 H HA HB CONECT CL1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 END HET 0QE 5 HETSYN 0QE Chloro Methyl group HETNAM 0QE chloromethane FORMUL 0QE C1 H3 Cl1 RESIDUE 0QF 96 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 S1 HA1 CONECT C1 3 CA1 O2 N2 CONECT O2 1 C1 CONECT S1 2 CA1 C11 CONECT C11 4 S1 C21 H11 H12 CONECT C21 4 C11 H211 H221 H23 CONECT C12 4 N2 C22 C7' H13 CONECT N2 3 C1 C12 HN1 CONECT C22 4 C12 O21 C31 H2 CONECT O21 2 C22 HO2 CONECT C31 4 C22 O3 C4 H3 CONECT O3 2 C31 HO3 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C61 C7 H5 CONECT C61 4 C51 H611 H621 H63 CONECT C7 4 C51 H71 H72 H73 CONECT C7' 4 C12 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H23 1 C21 CONECT H13 1 C12 CONECT HN1 1 N2 CONECT H2 1 C22 CONECT HO2 1 O21 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C51 CONECT H611 1 C61 CONECT H621 1 C61 CONECT H63 1 C61 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET 0QF 96 HETSYN 0QF PD-133,450 HETNAM 0QF N-[(1R)-2-{[(1R,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydro HETNAM 2 0QF xy-5-methylhexyl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-N HETNAM 3 0QF alpha-(morpholin-4-ylsulfonyl)-D-phenylalaninamide FORMUL 0QF C31 H52 N4 O7 S2 RESIDUE 0QG 55 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB CONECT CG11 4 CB2 CD1 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD1 4CG11 HD11 HD12 HD13 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG14 1CG11 CONECT HG15 1CG11 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET 0QG 55 HETNAM 0QG 3-methyl-L-valyl-L-prolyl-L-isoleucine FORMUL 0QG C17 H31 N3 O4 RESIDUE 0QH 73 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N2 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 4 N2 C3 C1M CA2 CONECT N2 3 C N1 HN22 CONECT C3 4 N1 C11 H1 H2A CONECT C11 3 C3 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT CA2 4 N1 CA1 HA21 HA22 CONECT CA1 3 CA2 O2 N11 CONECT O2 1 CA1 CONECT C12 3 N11 C22 C61 CONECT N11 3 CA1 C12 HN12 CONECT C22 3 C12 C32 H21 CONECT C32 3 C22 C41 H31 CONECT C41 3 C32 C51 C1' CONECT C51 3 C41 C61 H51 CONECT C61 3 C12 C51 H61 CONECT C1' 4 C41 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN22 1 N2 CONECT H1 1 C3 CONECT H2A 1 C3 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HN12 1 N11 CONECT H21 1 C22 CONECT H31 1 C32 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0QH 73 HETNAM 0QH (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]a HETNAM 2 0QH mino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl) HETNAM 3 0QH amino]pentanoyl}diazanium FORMUL 0QH C27 H36 F3 N4 O3 1+ RESIDUE 0QI 48 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S HH1 HH2 CONECT S 2 CH HS CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CM C5 H4 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C5 4 C4 H51 H52 H53 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C6 CONECT OXT 2 C HXT CONECT C6 4 OH HC1 HC2 HC3 CONECT H2 1 C2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HS 1 S CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HC1 1 C6 CONECT HC2 1 C6 CONECT HC3 1 C6 END HET 0QI 48 HETNAM 0QI O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]- HETNAM 2 0QI L-tyrosine FORMUL 0QI C17 H25 N1 O4 S1 RESIDUE 0QJ 73 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H2 CONECT CBA 4 CAZ H3 H4 H5 CONECT CAZ 4 CBA CBB CBC CAY CONECT CBB 4 CAZ H6 H7 H8 CONECT CBC 4 CAZ H9 H10 H11 CONECT CAY 3 CAZ CBD CAX CONECT CBD 3 CAY CBE H12 CONECT CBE 3 CBD CAV H13 CONECT CAX 3 CAY CAW H14 CONECT CAW 3 CAX CAV H15 CONECT CAV 3 CBE CAW NAU CONECT NAU 3 CAV CAT H16 CONECT CAT 3 NAU OBF NAS CONECT OBF 1 CAT CONECT NAS 3 CAT CAR H17 CONECT CAR 4 NAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ NAN H22 H23 CONECT NAN 3 CAP CAO CAM CONECT CAO 4 NAN H25 H26 H27 CONECT CAM 4 NAN CAL H28 H29 CONECT CAL 4 CAM OBG CAJ H30 CONECT OBG 2 CAL CAG CONECT CAJ 4 CAL OAK CAH H31 CONECT OAK 2 CAJ H32 CONECT CAH 4 CAJ OAI CAG H33 CONECT OAI 2 CAH H34 CONECT CAG 4 OBG CAH N9 H35 CONECT N9 3 C4 C8 CAG CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 H36 H37 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CBB CONECT H7 1 CBB CONECT H8 1 CBB CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 CBC CONECT H12 1 CBD CONECT H13 1 CBE CONECT H14 1 CAX CONECT H15 1 CAW CONECT H16 1 NAU CONECT H17 1 NAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAJ CONECT H32 1 OAK CONECT H33 1 CAH CONECT H34 1 OAI CONECT H35 1 CAG CONECT H36 1 N6 CONECT H37 1 N6 END HET 0QJ 73 HETNAM 0QJ 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(me HETNAM 2 0QJ thyl)amino]-5'-deoxyadenosine FORMUL 0QJ C25 H36 N8 O4 RESIDUE 0QK 80 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 NAG N3 CONECT C5 3 C4 C6 CAI CONECT C6 3 C5 N1 NAJ CONECT CBI 4 CBH H2 H3 H4 CONECT CBH 4 CBI CBJ CBK CBE CONECT CBJ 4 CBH H5 H6 H7 CONECT CBK 4 CBH H8 H9 H10 CONECT CBE 3 CBH CBF CBD CONECT CBF 3 CBE CBG H11 CONECT CBG 3 CBF CBB H12 CONECT CBD 3 CBE CBC H13 CONECT CBC 3 CBD CBB H14 CONECT CBB 3 CBG CBC NAZ CONECT NAZ 3 CBB CAY H15 CONECT CAY 3 NAZ OBA NAX CONECT OBA 1 CAY CONECT NAX 3 CAY CAW H16 CONECT CAW 4 NAX CAV H17 H18 CONECT CAV 4 CAW CAT H19 H20 CONECT CAT 4 CAV NAS H21 H22 CONECT NAS 3 CAT CAU CAR CONECT CAU 4 NAS CBM CBL H24 CONECT CBM 4 CAU H25 H26 H27 CONECT CBL 4 CAU H28 H29 H30 CONECT CAR 4 NAS CAN H31 H32 CONECT CAN 4 CAR OAO CAM H33 CONECT OAO 2 CAN CAK CONECT CAM 4 CAN OAQ CAL H34 CONECT OAQ 2 CAM H35 CONECT CAL 4 CAM OAP CAK H36 CONECT OAP 2 CAL H37 CONECT CAK 4 OAO CAL NAG H38 CONECT NAG 3 C4 CAK CAH CONECT CAH 3 NAG CAI H39 CONECT CAI 3 C5 CAH H40 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT NAJ 3 C6 H41 H42 CONECT H1 1 C2 CONECT H2 1 CBI CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBJ CONECT H6 1 CBJ CONECT H7 1 CBJ CONECT H8 1 CBK CONECT H9 1 CBK CONECT H10 1 CBK CONECT H11 1 CBF CONECT H12 1 CBG CONECT H13 1 CBD CONECT H14 1 CBC CONECT H15 1 NAZ CONECT H16 1 NAX CONECT H17 1 CAW CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAV CONECT H21 1 CAT CONECT H22 1 CAT CONECT H24 1 CAU CONECT H25 1 CBM CONECT H26 1 CBM CONECT H27 1 CBM CONECT H28 1 CBL CONECT H29 1 CBL CONECT H30 1 CBL CONECT H31 1 CAR CONECT H32 1 CAR CONECT H33 1 CAN CONECT H34 1 CAM CONECT H35 1 OAQ CONECT H36 1 CAL CONECT H37 1 OAP CONECT H38 1 CAK CONECT H39 1 CAH CONECT H40 1 CAI CONECT H41 1 NAJ CONECT H42 1 NAJ END HET 0QK 80 HETNAM 0QK 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)( HETNAM 2 0QK propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyr HETNAM 3 0QK rolo[2,3-d]pyrimidin-4-amine FORMUL 0QK C28 H41 N7 O4 RESIDUE 0QL 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H7 H8 CONECT C2 4 C1 N3 H9 H10 CONECT N3 3 C2 H11 H12 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 CONECT HXT 1 OXT END HET 0QL 23 HETSYN 0QL CYS-MTSEA HETNAM 0QL 3-[(2-aminoethyl)disulfanyl]-L-alanine FORMUL 0QL C5 H12 N2 O2 S2 RESIDUE 0QN 48 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB2 HB3 CONECT N2 3 C3 C11 HN2 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0QN 48 HETNAM 0QN N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)pheny HETNAM 2 0QN l]-L-alaninamide FORMUL 0QN C17 H19 F6 N3 O3 RESIDUE 0QR 28 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD CAF H2 CONECT CAF 3 CAE FAG CAH CONECT FAG 1 CAF CONECT CAH 3 CAF CAI H3 CONECT CAI 3 CAH CAC H4 CONECT CAC 3 CAD CAI SAB CONECT SAB 4 CAC OAA OAR NA2 CONECT OAA 1 SAB CONECT OAR 1 SAB CONECT NA2 3 SAB CAK H5 CONECT CAK 3 NA2 NA3 CAQ CONECT NA3 2 CAK CAM CONECT CAQ 3 CAK CAP H6 CONECT CAP 3 CAQ CAO H7 CONECT CAO 3 CAP CAM H8 CONECT CAM 3 NA3 CAO NA1 CONECT NA1 3 CAM H9 H10 CONECT H1 1 CAD CONECT H2 1 CAE CONECT H3 1 CAH CONECT H4 1 CAI CONECT H5 1 NA2 CONECT H6 1 CAQ CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 NA1 CONECT H10 1 NA1 END HET 0QR 28 HETNAM 0QR N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide FORMUL 0QR C11 H10 F1 N3 O2 S1 RESIDUE 0QS 110 CONECT S 4 O1S O2S C N3 CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT N3 3 S CA HM2 CONECT CA 4 N3 CB C4 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 CA O N CONECT O 1 C4 CONECT N 3 C4 CA1 H CONECT CA1 4 N C5 CB1 HA1 CONECT C5 3 CA1 O1 N1 CONECT O1 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3CD21 CE11 HE21 CONECT N1 3 C5 CA2 H1 CONECT CA2 4 N1 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4CD11 CZ1 HE12 HE13 CONECT CE21 4CD22 CZ1 HE23 HE22 CONECT CZ1 4CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH1 OH2 CM1 CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM1 4 CH F1 F2 C6 CONECT F1 1 CM1 CONECT F2 1 CM1 CONECT C6 3 CM1 O2 N2' CONECT O2 1 C6 CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H311 H321 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H51 H52 CONECT C61 4 O11 C51 H61 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C6 C2' HN21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HM2 1 N3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1 NE2 CONECT H1 1 N1 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG 1 CG2 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD23 1CD22 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE13 1CE12 CONECT HE23 1CE21 CONECT HE22 1CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0QS 110 HETSYN 0QS PD-135,040 HETNAM 0QS N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N- HETNAM 2 0QS {(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4 HETNAM 3 0QS -[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imida HETNAM 4 0QS zol-3-ium-4-yl)-L-alaninamide FORMUL 0QS C36 H56 F2 N7 O8 S1 1+ RESIDUE 0QV 34 CONECT CAJ 4 CAH NAR H1 H2 CONECT CAH 4 CAJ CAQ H3 H4 CONECT CAQ 4 CAH OAA CAI H5 CONECT OAA 2 CAQ H6 CONECT CAI 4 CAQ CAK H7 H8 CONECT CAK 4 CAI NAR H9 H10 CONECT NAR 3 CAJ CAK CAM CONECT CAM 3 NAR SAB CAN CONECT SAB 1 CAM CONECT CAN 3 CAM CAP CAG CONECT CAP 3 CAN CAF CAO CONECT CAF 3 CAP CAD H11 CONECT CAD 3 CAF CAC H12 CONECT CAC 3 CAD CAE H13 CONECT CAE 3 CAC CAO H14 CONECT CAO 3 CAP CAE NAL CONECT NAL 3 CAO CAG H15 CONECT CAG 3 CAN NAL H16 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAQ CONECT H6 1 OAA CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAF CONECT H12 1 CAD CONECT H13 1 CAC CONECT H14 1 CAE CONECT H15 1 NAL CONECT H16 1 CAG END HET 0QV 34 HETNAM 0QV (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione FORMUL 0QV C14 H16 N2 O1 S1 RESIDUE 0QW 27 CONECT C8 4 C9 N1 H1 H2 CONECT C9 4 C8 C10 H3 H4 CONECT C10 4 C9 C11 H5 H6 CONECT C11 4 C10 N1 H7 H8 CONECT N1 3 C8 C11 C7 CONECT C7 3 N1 S1 C6 CONECT S1 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 H13 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 O1 END HET 0QW 27 HETNAM 0QW (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione FORMUL 0QW C11 H13 N1 O1 S1 RESIDUE 0QX 31 CONECT CAS 3 CAE CAQ CAN CONECT CAE 3 CAS CAB H1 CONECT CAB 3 CAE CAA H2 CONECT CAA 3 CAB CAD H3 CONECT CAD 3 CAA CAQ H4 CONECT CAQ 3 CAS CAD NAL CONECT NAL 3 CAQ CAH H5 CONECT CAH 3 NAL CAN H6 CONECT CAN 3 CAS CAH CAI CONECT CAI 4 CAN CAO H7 H8 CONECT CAO 3 CAI NAM NAK CONECT NAM 3 CAO CAR H9 CONECT CAR 3 NAM CAF CAP CONECT CAF 3 CAR CAC H10 CONECT CAC 3 CAF NAJ H11 CONECT NAJ 2 CAC CAG CONECT CAG 3 NAJ CAP H12 CONECT CAP 3 CAR CAG NAK CONECT NAK 2 CAO CAP CONECT H1 1 CAE CONECT H2 1 CAB CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 NAL CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 NAM CONECT H10 1 CAF CONECT H11 1 CAC CONECT H12 1 CAG END HET 0QX 31 HETNAM 0QX 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine FORMUL 0QX C15 H12 N4 RESIDUE 0QY 48 CONECT O01 1 C02 CONECT C02 3 O01 C03 N08 CONECT C03 4 C02 N04 C07 H1 CONECT N04 3 C03 C05 H2 CONECT C05 4 N04 C06 H4 H5 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C03 C06 H8 H9 CONECT N08 3 C02 C09 H10 CONECT C09 3 N08 C10 C12 CONECT C10 3 C09 C11 H11 CONECT C11 3 C10 C14 H12 CONECT C12 3 C09 C13 H13 CONECT C13 3 C12 C14 N27 CONECT C14 3 C11 C13 N15 CONECT N15 3 C14 C16 H14 CONECT C16 3 N15 C17 N27 CONECT C17 4 C16 C18 H15 H16 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 N20 H17 CONECT N20 3 C19 C21 H18 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C18 C21 C25 CONECT N27 2 C13 C16 CONECT H1 1 C03 CONECT H2 1 N04 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 N08 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 N20 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 END HET 0QY 48 HETNAM 0QY N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prol HETNAM 2 0QY inamide FORMUL 0QY C21 H21 N5 O1 RESIDUE 0R0 14 CONECT NAA 1 CAC CONECT CAC 2 NAA CAI CONECT CAI 3 CAC CAG CAH CONECT CAG 3 CAI CAE H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAI CAF OAB CONECT OAB 2 CAH H5 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 OAB END HET 0R0 14 HETSYN 0R0 2-Cyanophenol HETNAM 0R0 2-hydroxybenzonitrile FORMUL 0R0 C7 H5 N1 O1 RESIDUE 0R1 14 CONECT CAI 3 CAD CAH OAG CONECT CAD 3 CAI CAB H1 CONECT CAB 3 CAD CAA H2 CONECT CAA 3 CAB CAC H3 CONECT CAC 3 CAA CAH H4 CONECT CAH 3 CAI CAC CAE CONECT CAE 3 CAH NAF H5 CONECT NAF 2 CAE OAG CONECT OAG 2 CAI NAF CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAE END HET 0R1 14 HETNAM 0R1 1,2-benzisoxazole FORMUL 0R1 C7 H5 N1 O1 RESIDUE 0R2 66 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C4 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 H2 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C16 H5 CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 C10 H6 CONECT C9 3 C8 O4 O5 CONECT O4 1 C9 CONECT C11 3 N1 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H10 CONECT O3 1 C14 CONECT C15 4 C12 C16 H11 H12 CONECT C16 4 C7 C15 C17 H13 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H17 CONECT C10 4 C8 C23 H18 H19 CONECT C23 4 C10 H20 H21 H22 CONECT O5 2 C9 C24 CONECT C24 4 O5 C25 C26 C27 CONECT C25 4 C24 H23 H24 H25 CONECT C26 4 C24 H26 H27 H28 CONECT C27 4 C24 H29 H30 H31 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 O2 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 END HET 0R2 66 HETNAM 0R2 [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3 HETNAM 2 0R2 -chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]a HETNAM 3 0R2 cetic acid FORMUL 0R2 C27 H31 Cl2 N1 O5 RESIDUE 0R3 61 CONECT C17 3 C16 C6 H1 CONECT C16 3 C17 CL2 C15 CONECT CL2 1 C16 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C6 H4 CONECT C6 3 C17 C13 C2 CONECT C2 4 C6 C3 C1 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C23 C24 C5 CONECT C23 4 C4 C25 H8 H9 CONECT C25 3 C23 O3 O2 CONECT O3 1 C25 CONECT O2 2 C25 H10 CONECT C24 4 C4 H11 H12 H13 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C18 C1 CONECT C18 4 N1 C19 C20 H14 CONECT C19 4 C18 C22 H15 H16 CONECT C22 4 C19 H17 H18 H19 CONECT C20 4 C18 O4 C21 H20 CONECT O4 2 C20 H21 CONECT C21 4 C20 H22 H23 H24 CONECT C1 4 C2 N1 C7 H25 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H26 CONECT C9 3 C8 C10 H27 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H28 CONECT C12 3 C7 C11 H29 CONECT H1 1 C17 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 O2 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C20 CONECT H21 1 O4 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C1 CONECT H26 1 C8 CONECT H27 1 C9 CONECT H28 1 C11 CONECT H29 1 C12 END HET 0R3 61 HETNAM 0R3 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2 HETNAM 2 0R3 S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-y HETNAM 3 0R3 l}acetic acid FORMUL 0R3 C25 H29 Cl2 N1 O4 RESIDUE 0R4 69 CONECT O1 1 C21 CONECT C21 3 O1 C22 N5 CONECT C22 4 C21 H1 H2 H3 CONECT N5 3 C21 C17 H4 CONECT C17 3 N5 C18 C16 CONECT C18 3 C17 C19 H5 CONECT C19 3 C18 C20 H6 CONECT C20 3 C19 C15 H7 CONECT C16 3 C17 C15 H8 CONECT C15 3 C20 C16 C3 CONECT C3 3 C15 C2 N1 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C4 H10 CONECT N1 2 C3 C5 CONECT C5 3 N1 C4 N3 CONECT C4 3 C1 C5 N2 CONECT N2 2 C4 C6 CONECT C6 3 N2 C23 N3 CONECT C23 3 C6 C24 C27 CONECT C24 3 C23 N7 N6 CONECT N7 3 C24 H11 H12 CONECT N6 2 C24 C25 CONECT C25 3 N6 C26 H13 CONECT C26 3 C25 C27 H14 CONECT C27 3 C23 C26 H15 CONECT N3 3 C5 C6 C7 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 H16 CONECT C9 3 C8 C10 H17 CONECT C12 3 C7 C11 H18 CONECT C11 3 C12 C10 H19 CONECT C10 3 C9 C11 C13 CONECT C13 4 C10 N4 H20 H21 CONECT N4 3 C13 C14 H22 CONECT C14 3 N4 O2 C28 CONECT O2 1 C14 CONECT C28 3 C14 C33 C29 CONECT C33 3 C28 C32 H23 CONECT C29 3 C28 C30 H24 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C33 C31 F1 CONECT F1 1 C32 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 N5 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C16 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 N7 CONECT H12 1 N7 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C11 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N4 CONECT H23 1 C33 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C31 END HET 0R4 69 HETNAM 0R4 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl) HETNAM 2 0R4 -3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamid HETNAM 3 0R4 e FORMUL 0R4 C33 H26 F1 N7 O2 RESIDUE 0R5 57 CONECT O2G 2 PG H1 CONECT PG 4 O2G O1G O3G O3B CONECT O1G 2 PG H2 CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 H14 CONECT C5 3 C4 C6 C5M CONECT C5M 2 C5 C30 CONECT C30 2 C5M C31 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C37 C33 CONECT C37 2 C34 C38 CONECT C38 2 C37 H17 CONECT C33 3 C34 C32 H18 CONECT C32 3 C31 C33 H19 CONECT H1 1 O2G CONECT H2 1 O1G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 C6 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C38 CONECT H18 1 C33 CONECT H19 1 C32 END HET 0R5 57 HETNAM 0R5 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrah HETNAM 2 0R5 ydrogen triphosphate) FORMUL 0R5 C19 H19 N2 O14 P3 RESIDUE 0R6 58 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C29 C6 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H3 CONECT C35 3 C36 C34 H4 CONECT C34 3 C35 C37 C33 CONECT C37 2 C34 C38 CONECT C38 2 C37 H5 CONECT C33 3 C34 C32 H6 CONECT C32 3 C31 C33 H7 CONECT C6 3 C5 N1 H8 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H9 CONECT C2' 4 C1' C3' H10 H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H18 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O1G O2G CONECT O3G 2 PG H19 CONECT O1G 1 PG CONECT O2G 2 PG H20 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C36 CONECT H4 1 C35 CONECT H5 1 C38 CONECT H6 1 C33 CONECT H7 1 C32 CONECT H8 1 C6 CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' xxCONECT H17 1 O2A xxCONECT H18 1 O2B xxCONECT H19 1 O3G xxCONECT H20 1 O2G END HET 0R6 58 HETNAM 0R6 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetra HETNAM 2 0R6 hydrogen triphosphate) FORMUL 0R6 C19 H20 N3 O13 P3 RESIDUE 0R7 57 CONECT O5' 2 P1 C5' CONECT P1 4 O5' O1 O10 O11 CONECT O1 2 P1 P2 CONECT P2 4 O1 O3 O8 O9 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT O5 2 P3 H1 CONECT O6 2 P3 H2 CONECT O7 1 P3 CONECT O8 2 P2 H3 CONECT O9 1 P2 CONECT O10 2 P1 H4 CONECT O11 1 P1 CONECT C1' 4 N1 O4' C2' H5 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C1 C4 CONECT C1 2 C5 C3 CONECT C3 2 C1 C01 CONECT N2 2 C4 C2 CONECT C4 3 C5 N2 N3 CONECT C2 3 N1 N2 O2 CONECT O2 1 C2 CONECT N3 3 C4 H7 H8 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H9 CONECT C3' 4 C4' C2' H10 H11 CONECT C2' 4 C1' C3' H12 H13 CONECT C5' 4 O5' C4' H14 H15 CONECT C01 3 C3 C02 C CONECT C02 3 C01 C03 H16 CONECT C03 3 C02 C04 H17 CONECT C04 3 C03 C05 C7 CONECT C05 3 C04 C H18 CONECT C 3 C01 C05 H19 CONECT C7 2 C04 C8 CONECT C8 2 C7 H20 CONECT H1 1 O5 CONECT H2 1 O6 CONECT H3 1 O8 CONECT H4 1 O10 CONECT H5 1 C1' CONECT H6 1 C6 CONECT H7 1 N3 CONECT H8 1 N3 CONECT H9 1 C4' CONECT H10 1 C3' CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C02 CONECT H17 1 C03 CONECT H18 1 C05 CONECT H19 1 C CONECT H20 1 C8 END HET 0R7 57 HETNAM 0R7 [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2- HETNAM 2 0R7 oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidan HETNAM 3 0R7 yl-phosphoryl] phosphono hydrogen phosphate FORMUL 0R7 C19 H20 N3 O12 P3 RESIDUE 0R8 47 CONECT O5' 2 P C5' CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C1' 4 N1 O4' C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C1 C4 CONECT C1 2 C5 C3 CONECT C3 2 C1 C01 CONECT N3 2 C4 C2 CONECT C4 3 C5 N3 N4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H7 CONECT C3' 4 C4' C2' H3' H3'' CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C01 3 C3 C02 C CONECT C02 3 C01 C03 H14 CONECT C03 3 C02 C04 H15 CONECT C04 3 C03 C05 C7 CONECT C05 3 C04 C H16 CONECT C 3 C01 C05 H17 CONECT C7 2 C04 C8 CONECT C8 2 C7 H18 xxCONECT HOP2 1 OP2 CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H7 1 C4' CONECT H3' 1 C3' CONECT H3'' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H14 1 C02 CONECT H15 1 C03 CONECT H16 1 C05 CONECT H17 1 C CONECT H18 1 C8 CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET 0R8 47 HETNAM 0R8 [(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxop HETNAM 2 0R8 yrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydroge HETNAM 3 0R8 n phosphate FORMUL 0R8 C19 H18 N3 O6 P1 RESIDUE 0R9 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 H6 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N14 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 N24 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 N12 H8 CONECT N12 2 C11 C13 CONECT C13 3 C8 N12 N14 CONECT N14 3 C6 C13 H9 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H12 CONECT C21 3 C17 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H13 CONECT N24 3 C9 C25 N28 CONECT C25 3 N24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 N28 C29 CONECT N28 2 N24 C27 CONECT C29 4 C27 F30 F31 F32 CONECT F30 1 C29 CONECT F31 1 C29 CONECT F32 1 C29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C11 CONECT H9 1 N14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 C25 CONECT H15 1 C26 END HET 0R9 47 HETNAM 0R9 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol HETNAM 2 0R9 -1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxy HETNAM 3 0R9 lic acid FORMUL 0R9 C20 H15 F3 N6 O3 RESIDUE 0RA 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C13 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 N1 H7 CONECT N1 3 C11 C12 H8 CONECT C12 3 C9 N1 N2 CONECT N2 2 C12 C13 CONECT C13 3 C7 N2 H9 CONECT C14 4 C3 C15 H10 H11 CONECT C15 4 C14 C16 H12 H13 CONECT C16 3 C15 O1 O2 CONECT O1 1 C16 CONECT O2 2 C16 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N1 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O2 END HET 0RA 34 HETNAM 0RA 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic ac HETNAM 2 0RA id FORMUL 0RA C16 H14 N2 O2 RESIDUE 0RB 30 CONECT C1 3 N2 N3 N1 CONECT C2 3 C3 O1 N2 CONECT C3 3 C2 C4 N5 CONECT C4 3 C3 N4 N3 CONECT C5 3 C6 C7 N4 CONECT C6 3 C5 N5 H1 CONECT O2 1 C7 CONECT C7 3 C5 O2 N6 CONECT N5 2 C3 C6 CONECT O1 1 C2 CONECT N2 2 C1 C2 CONECT N4 2 C4 C5 CONECT N3 3 C1 C4 H2 CONECT N1 3 C1 H3 H4 CONECT N6 3 C7 C8 H5 CONECT C8 4 N6 C9 H6 H7 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 N8 H8 CONECT N8 2 N9 N7 CONECT N7 2 N8 C10 CONECT C10 3 C9 N7 H9 CONECT H1 1 C6 CONECT H2 1 N3 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N9 CONECT H9 1 C10 END HET 0RB 30 HETNAM 0RB 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihyd HETNAM 2 0RB ropteridine-7-carboxamide FORMUL 0RB C10 H9 N9 O2 RESIDUE 0RD 55 CONECT CL1 1 C23 CONECT C23 3 CL1 C11 C30 CONECT C11 3 C23 C3 H1 CONECT C30 3 C23 C22 H2 CONECT C22 3 C30 C18 H3 CONECT C18 3 C22 O32 C3 CONECT O32 2 C18 C34 CONECT C34 4 O32 H4 H5 H6 CONECT C3 3 C11 C18 S1 CONECT S1 4 C3 O12 O13 N2 CONECT O12 1 S1 CONECT O13 1 S1 CONECT N2 3 S1 C9 C4 CONECT C9 4 N2 C17 H7 H8 CONECT C17 4 C9 C5 H9 H10 CONECT C5 3 C17 C4 C10 CONECT C4 3 N2 C5 C7 CONECT C10 3 C5 C33 C16 CONECT C33 4 C10 H11 H12 H13 CONECT C16 3 C10 C8 H14 CONECT C8 3 C16 C7 C6 CONECT C7 3 C4 C8 H15 CONECT C6 3 C8 O20 N14 CONECT O20 1 C6 CONECT N14 3 C6 C24 H16 CONECT C24 3 N14 C28 C29 CONECT C28 3 C24 C25 H17 CONECT C25 3 C28 C19 H18 CONECT C29 3 C24 C26 H19 CONECT C26 3 C29 C19 H20 CONECT C19 3 C25 C26 C15 CONECT C15 3 C19 O21 O27 CONECT O21 1 C15 CONECT O27 2 C15 H21 CONECT H1 1 C11 CONECT H2 1 C30 CONECT H3 1 C22 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C33 CONECT H12 1 C33 CONECT H13 1 C33 CONECT H14 1 C16 CONECT H15 1 C7 CONECT H16 1 N14 CONECT H17 1 C28 CONECT H18 1 C25 CONECT H19 1 C29 CONECT H20 1 C26 CONECT H21 1 O27 END HET 0RD 55 HETNAM 0RD 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2, HETNAM 2 0RD 3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid FORMUL 0RD C24 H21 Cl1 N2 O6 S1 RESIDUE 0RE 22 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 H2 H3 CONECT C03 4 C02 O04 C05 H4 CONECT O04 2 C03 H5 CONECT C05 4 C03 C06 H6 H7 CONECT C06 4 C05 C07 H8 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 4 C07 H12 H13 H14 CONECT H1 1 O01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 O04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C08 END HET 0RE 22 HETNAM 0RE (2S)-hexane-1,2-diol FORMUL 0RE C6 H14 O2 RESIDUE 0RF 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N10 CONECT C7 4 C4 C8 O12 H2 CONECT C8 4 C7 C9 H3 H4 CONECT C9 4 C5 C8 C11 H5 CONECT N10 3 C6 C13 C17 CONECT C11 4 C9 H6 H7 H8 CONECT O12 2 C7 H9 CONECT C13 4 N10 C14 H10 H11 CONECT C14 4 C13 N15 H12 H13 CONECT N15 3 C14 C16 C18 CONECT C16 4 N15 C17 H14 H15 CONECT C17 4 N10 C16 H16 H17 CONECT C18 3 N15 C19 O20 CONECT C19 4 C18 C21 C22 H18 CONECT O20 1 C18 CONECT C21 3 C19 C24 C28 CONECT C22 4 C19 N23 H19 H20 CONECT N23 3 C22 C29 H21 CONECT C24 3 C21 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 CL1 CONECT C27 3 C26 C28 H25 CONECT C28 3 C21 C27 H26 CONECT CL1 1 C26 CONECT C29 4 N23 C30 C31 H27 CONECT C30 4 C29 H28 H29 H30 CONECT C31 4 C29 H31 H32 H33 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 O12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C19 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 N23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 END HET 0RF 64 HETNAM 0RF (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methy HETNAM 2 0RF l-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin- HETNAM 3 0RF 1-yl}-3-(propan-2-ylamino)propan-1-one FORMUL 0RF C24 H32 Cl1 N5 O2 RESIDUE 0RK 55 CONECT CL2 1 C27 CONECT C27 3 CL2 C14 C31 CONECT C14 3 C27 C3 H1 CONECT C31 3 C27 C26 H2 CONECT C26 3 C31 C21 H3 CONECT C21 3 C26 O33 C3 CONECT O33 2 C21 C35 CONECT C35 4 O33 H4 H5 H6 CONECT C3 3 C14 C21 S1 CONECT S1 4 C3 O16 O17 N2 CONECT O16 1 S1 CONECT O17 1 S1 CONECT N2 3 S1 C12 C4 CONECT C12 4 N2 C19 H7 H8 CONECT C19 4 C12 C6 H9 H10 CONECT C6 3 C19 C4 C13 CONECT C4 3 N2 C6 C8 CONECT C13 3 C6 C34 C18 CONECT C34 4 C13 H11 H12 H13 CONECT C18 3 C13 C9 H14 CONECT C9 3 C18 C8 C7 CONECT C8 3 C4 C9 H15 CONECT C7 3 C9 O24 N15 CONECT O24 1 C7 CONECT N15 3 C7 C23 H16 CONECT C23 3 N15 C20 C29 CONECT C20 3 C23 C10 H17 CONECT C10 3 C20 CL1 C5 CONECT CL1 1 C10 CONECT C29 3 C23 C22 H18 CONECT C22 3 C29 C5 H19 CONECT C5 3 C10 C22 C11 CONECT C11 3 C5 O25 O30 CONECT O25 2 C11 H20 CONECT O30 1 C11 CONECT H1 1 C14 CONECT H2 1 C31 CONECT H3 1 C26 CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C35 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C18 CONECT H15 1 C8 CONECT H16 1 N15 CONECT H17 1 C20 CONECT H18 1 C29 CONECT H19 1 C22 CONECT H20 1 O25 END HET 0RK 55 HETNAM 0RK 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4- HETNAM 2 0RK methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic HETNAM 3 0RK acid FORMUL 0RK C24 H20 Cl2 N2 O6 S1 RESIDUE 0RM 49 CONECT O16 1 C15 CONECT C15 3 O16 N14 C17 CONECT N14 3 C15 C9 H1 CONECT C9 4 N14 C5 C7 H2 CONECT C5 4 C9 S1 N4 H3 CONECT S1 2 C5 C2 CONECT C2 4 S1 C10 C6 C3 CONECT C10 4 C2 H4 H5 H6 CONECT C6 4 C2 H7 H8 H9 CONECT C3 4 C2 C11 N4 H10 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H11 CONECT N4 3 C5 C3 H12 CONECT C7 3 C9 O8 OG CONECT O8 1 C7 CONECT OG 2 C7 H14 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 O25 C19 CONECT O25 2 C18 C26 CONECT C26 4 O25 H15 H16 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H21 H22 H23 CONECT H1 1 N14 CONECT H2 1 C9 CONECT H3 1 C5 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C3 CONECT H11 1 O13 CONECT H12 1 N4 CONECT H14 1 OG CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 END HET 0RM 49 HETSYN 0RM METHICILLIN, hydroxylated form HETNAM 0RM (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]meth HETNAM 2 0RM yl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 0RM C17 H22 N2 O7 S1 RESIDUE 0RN 26 CONECT CG2 4 CB H1 H2 H3 CONECT CB 4 CG2 CG1 SAO CA CONECT CG1 4 CB H4 H5 H6 CONECT SAO 4 CB OAE OAF CAK CONECT OAE 1 SAO CONECT OAF 1 SAO CONECT CAK 4 SAO CAH N H7 CONECT CAH 4 CAK CAJ H8 H9 CONECT CAJ 3 CAH OAD N CONECT OAD 1 CAJ CONECT N 3 CAK CAJ CA CONECT CA 4 CB N C H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT H1 1 CG2 CONECT H2 1 CG2 CONECT H3 1 CG2 CONECT H4 1 CG1 CONECT H5 1 CG1 CONECT H6 1 CG1 CONECT H7 1 CAK CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CA CONECT H11 1 O END HET 0RN 26 HETSYN 0RN (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he HETSYN 2 0RN ptane-2-carboxylic acid 4,4-dioxide HETNAM 0RN SULBACTAM FORMUL 0RN C8 H11 N1 O5 S1 RESIDUE 0RO 50 CONECT CAB 4 CAY H1 H2 H3 CONECT CAY 4 CAB CAC SAP CAL CONECT CAC 4 CAY H4 H5 H6 CONECT SAP 2 CAY CAR CONECT CAL 4 CAY NAM H7 H8 CONECT NAM 2 CAL CAR CONECT CAR 3 SAP NAM NAW CONECT NAW 3 CAR CAI CAH CONECT CAI 4 NAW CAK H13 H14 CONECT CAK 4 CAI NAX H15 H16 CONECT CAH 4 NAW CAJ H17 H18 CONECT CAJ 4 CAH NAX H19 H20 CONECT NAX 3 CAK CAJ C6 CONECT C6 3 NAX N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 SAQ C5 CONECT SAQ 2 C4 CAS CONECT C5 3 C6 C4 CAE CONECT CAE 3 C5 CAS H22 CONECT CAS 3 SAQ CAE CAG CONECT CAG 4 CAS CAF H23 H24 CONECT CAF 4 CAG CAA H25 H26 CONECT CAA 4 CAF H27 H28 H29 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAL CONECT H8 1 CAL CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 C2 CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAG CONECT H25 1 CAF CONECT H26 1 CAF CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 0RO 50 HETNAM 0RO 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz HETNAM 2 0RO in-1-yl]-6-propylthieno[2,3-d]pyrimidine FORMUL 0RO C18 H25 N5 S2 RESIDUE 0RP 66 CONECT C1 4 C2 H4 H5 H3 CONECT C2 4 C1 C3 H6 H7 CONECT C3 4 C2 C4 N1 H1 CONECT C4 4 C3 C5 H9 H8 CONECT C5 4 C4 C6 N2 H2 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 N1 CONECT N1 3 C3 C11 C12 CONECT C12 3 N1 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 C13 CONECT C13 4 O2 C14 H14 H13 CONECT C14 4 C13 H17 H16 H15 CONECT C15 4 C8 F1 F2 F3 CONECT F1 1 C15 CONECT F2 1 C15 CONECT F3 1 C15 CONECT N2 3 C5 C16 C25 CONECT C16 4 N2 C17 H19 H18 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 4 C21 F4 F5 F6 CONECT F4 1 C23 CONECT F5 1 C23 CONECT F6 1 C23 CONECT C24 4 C19 F7 F8 F9 CONECT F7 1 C24 CONECT F8 1 C24 CONECT F9 1 C24 CONECT C25 3 N2 O3 O4 CONECT O3 1 C25 CONECT O4 2 C25 C26 CONECT C26 4 O4 H24 H25 H23 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H3 1 C1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H1 1 C3 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H2 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H14 1 C13 CONECT H13 1 C13 CONECT H17 1 C14 CONECT H16 1 C14 CONECT H15 1 C14 CONECT H19 1 C16 CONECT H18 1 C16 CONECT H20 1 C18 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H23 1 C26 END HET 0RP 66 HETSYN 0RP Torcetrapib HETNAM 0RP ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](metho HETNAM 2 0RP xycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihyd HETNAM 3 0RP roquinoline-1(2H)-carboxylate FORMUL 0RP C26 H25 F9 N2 O4 RESIDUE 0RQ 91 CONECT O3B 2 C3B P3B CONECT O7A 1 P3B CONECT O8A 2 P3B H1 CONECT O9A 2 P3B H2 CONECT O4B 2 C1B C4B CONECT O5B 2 C5B P1A CONECT O1A 2 P1A H3 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT O4A 1 P2A CONECT O5A 2 P2A H4 CONECT O6A 2 CCP P2A CONECT CDP 4 CBP H5 H6 H7 CONECT CEP 4 CBP H8 H9 H10 CONECT CCP 4 O6A CBP H11 H12 CONECT CAP 4 CBP C9P OAP H13 CONECT CBP 4 CDP CEP CCP CAP CONECT C1B 4 O4B C2B N9A H14 CONECT C2B 4 C1B C3B O2B H15 CONECT C3B 4 O3B C2B C4B H16 CONECT C5B 4 O5B C4B H17 H18 CONECT P3B 4 O3B O7A O8A O9A CONECT P1A 4 O5B O1A O2A O3A CONECT P2A 4 O3A O4A O5A O6A CONECT C2P 4 C3P C1P H19 H20 CONECT C3P 4 C2P N4P H21 H39 CONECT C7P 4 C6P N8P H22 H23 CONECT C6P 4 C7P C5P H24 H25 CONECT C5P 3 C6P O5P N4P CONECT C9P 3 CAP O9P N8P CONECT C4B 4 O4B C3B C5B H26 CONECT OAP 2 CAP H27 CONECT O9P 1 C9P CONECT O5P 1 C5P CONECT N8P 3 C7P C9P H28 CONECT N4P 3 C3P C5P H40 CONECT O2B 2 C2B H29 CONECT C2A 3 N1A N3A H30 CONECT C6A 3 C5M N6A N1A CONECT C5M 3 C6A C4A N7A CONECT C4A 3 C5M N3A N9A CONECT C8A 3 N9A N7A H31 CONECT N6A 3 C6A H32 H33 CONECT N1A 2 C2A C6A CONECT N3A 2 C2A C4A CONECT N9A 3 C1B C4A C8A CONECT N7A 2 C5M C8A CONECT C1P 4 C2P C H34 H35 CONECT C 3 C1P O CH3 CONECT O 1 C CONECT CH3 4 C H36 H37 H38 CONECT H1 1 O8A CONECT H2 1 O9A CONECT H3 1 O1A CONECT H4 1 O5A CONECT H5 1 CDP CONECT H6 1 CDP CONECT H7 1 CDP CONECT H8 1 CEP CONECT H9 1 CEP CONECT H10 1 CEP CONECT H11 1 CCP CONECT H12 1 CCP CONECT H13 1 CAP CONECT H14 1 C1B CONECT H15 1 C2B CONECT H16 1 C3B CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C2P CONECT H20 1 C2P CONECT H21 1 C3P CONECT H22 1 C7P CONECT H23 1 C7P CONECT H24 1 C6P CONECT H25 1 C6P CONECT H26 1 C4B CONECT H27 1 OAP CONECT H28 1 N8P CONECT H29 1 O2B CONECT H30 1 C2A CONECT H31 1 C8A CONECT H32 1 N6A CONECT H33 1 N6A CONECT H34 1 C1P CONECT H35 1 C1P CONECT H36 1 CH3 CONECT H37 1 CH3 CONECT H38 1 CH3 CONECT H39 1 C3P CONECT H40 1 N4P END HET 0RQ 91 HETSYN 0RQ dethiaacetyl-coenzyme A HETNAM 0RQ [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0RQ phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0RQ -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0RQ idene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] HETNAM 5 0RQ hydrogen phosphate FORMUL 0RQ C24 H40 N7 O17 P3 RESIDUE 0RR 45 CONECT OAA 2 CAS H1 CONECT CAS 3 OAA OAD CAO CONECT OAD 1 CAS CONECT CAO 4 CAS CAP H2 H3 CONECT CAP 4 CAO NBE H4 H5 CONECT NBE 3 CAP CAX CAZ CONECT CAX 3 NBE OAB CBA CONECT OAB 1 CAX CONECT CAZ 3 NBE SAE SAR CONECT SAE 1 CAZ CONECT SAR 2 CAZ CBA CONECT CBA 3 CAX SAR CBB CONECT CBB 3 CBA CAY CBC CONECT CAY 3 CBB OAC NBF CONECT OAC 1 CAY CONECT CBC 3 CBB CAN CBD CONECT CAN 3 CBC CAT H6 CONECT CAT 3 CAN CLF CAL CONECT CLF 1 CAT CONECT CAL 3 CAT CAM H7 CONECT CAM 3 CAL CBD H8 CONECT CBD 3 CBC CAM NBF CONECT NBF 3 CAY CBD CAQ CONECT CAQ 4 NBF CAW H9 H10 CONECT CAW 3 CAQ CAU CAV CONECT CAU 3 CAW CLG CAJ CONECT CLG 1 CAU CONECT CAJ 3 CAU CAI H11 CONECT CAI 3 CAJ CAK H12 CONECT CAK 3 CAI CAV H13 CONECT CAV 3 CAW CAK CLH CONECT CLH 1 CAV CONECT H1 1 OAA CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CAL CONECT H8 1 CAM CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAJ CONECT H12 1 CAI CONECT H13 1 CAK END HET 0RR 45 HETNAM 0RR 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-di HETNAM 2 0RR hydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidi HETNAM 3 0RR n-3-yl}propanoic acid FORMUL 0RR C21 H13 Cl3 N2 O4 S2 RESIDUE 0RS 63 CONECT C1 4 N1 H1 H2 H3 CONECT C2 4 N1 H4 H5 H6 CONECT C3 4 N1 C4 C7 H7 CONECT O1 1 C14 CONECT C11 3 C13 C10 N3 CONECT C12 3 C14 N3 N4 CONECT C13 3 C11 N4 N5 CONECT C14 3 O1 C12 C15 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 N6 H9 CONECT C18 3 C19 C20 N6 CONECT C19 3 C15 C18 H10 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 N7 H11 CONECT C22 3 C23 N7 H12 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C20 C23 C27 CONECT N1 3 C1 C2 C3 CONECT C4 4 C3 C5 H18 H19 CONECT C5 4 C4 N2 H20 H21 CONECT N2 3 C5 C6 C8 CONECT C6 4 N2 C7 H22 H23 CONECT C7 4 C3 C6 H24 H25 CONECT C8 3 N2 C9 N5 CONECT C9 3 C8 C10 H26 CONECT C10 3 C11 C9 H27 CONECT N3 3 C11 C12 H28 CONECT N4 2 C12 C13 CONECT N5 2 C13 C8 CONECT N6 2 C17 C18 CONECT N7 2 C21 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C9 CONECT H27 1 C10 CONECT H28 1 N3 END HET 0RS 63 HETNAM 0RS {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]p HETNAM 2 0RS yridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone FORMUL 0RS C28 H27 N7 O1 RESIDUE 0RT 47 CONECT FAC 1 CAZ CONECT CAZ 4 FAC FAD FAE CAM CONECT FAD 1 CAZ CONECT FAE 1 CAZ CONECT CAM 4 CAZ CAT H1 H2 CONECT CAT 3 CAM SAR CAG CONECT SAR 2 CAT C4 CONECT CAG 3 CAT C5 H3 CONECT C5 3 CAG C4 C6 CONECT C4 3 SAR C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAY CONECT NAY 3 C6 CAK CAJ CONECT CAK 4 NAY CAI H5 H6 CONECT CAI 4 CAK NAX H7 H8 CONECT CAJ 4 NAY CAH H9 H10 CONECT CAH 4 CAJ NAX H11 H12 CONECT NAX 3 CAI CAH CAS CONECT CAS 3 NAX SAQ NAN CONECT SAQ 2 CAS CBA CONECT CBA 4 SAQ CAA CAB CAL CONECT CAA 4 CBA H15 H16 H17 CONECT CAB 4 CBA H18 H19 H20 CONECT CAL 4 CBA NAN H21 H22 CONECT NAN 2 CAS CAL CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAG CONECT H4 1 C2 CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAH CONECT H12 1 CAH CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CAL CONECT H22 1 CAL END HET 0RT 47 HETNAM 0RT 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz HETNAM 2 0RT in-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin HETNAM 3 0RT e FORMUL 0RT C17 H20 F3 N5 S2 RESIDUE 0RU 32 CONECT NAJ 2 CAE CAQ CONECT CAE 3 NAJ CAC H1 CONECT CAC 3 CAE CAF H2 CONECT CAF 3 CAC NAK H3 CONECT NAK 2 CAF CAQ CONECT CAQ 3 NAJ NAK SAN CONECT SAN 2 CAQ CAI CONECT CAI 4 SAN CAP H4 H5 CONECT CAP 3 CAI NAL NAM CONECT NAL 3 CAP CAT H6 CONECT CAT 3 NAL CAO CAS CONECT CAO 3 CAT CAA CAG CONECT CAA 4 CAO H7 H8 H9 CONECT CAG 3 CAO CAD H10 CONECT CAD 3 CAG CAH H11 CONECT CAH 3 CAD CAS H12 CONECT CAS 3 CAT CAH CAR CONECT CAR 3 CAS OAB NAM CONECT OAB 1 CAR CONECT NAM 2 CAP CAR CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAF CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 NAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAG CONECT H11 1 CAD CONECT H12 1 CAH END HET 0RU 32 HETNAM 0RU 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4 HETNAM 2 0RU (1H)-one FORMUL 0RU C14 H12 N4 O1 S1 RESIDUE 0RV 52 CONECT O 1 C CONECT C 3 O NAY CA CONECT NAY 3 C CAC CAD CONECT CAC 4 NAY H1 H2 H3 CONECT CAD 4 NAY H4 H5 H6 CONECT CA 4 C CB N H7 CONECT CB 4 CA CG H8 H9 CONECT N 3 CA CD H10 CONECT CD 4 N CG H12 H13 CONECT CG 4 CB CD SAO H14 CONECT SAO 2 CG CAT CONECT CAT 3 SAO CAV CAS CONECT CAV 3 CAT CAB CAZ CONECT CAB 4 CAV H15 H16 H17 CONECT CAS 3 CAT CAP NAN CONECT CAP 3 CAS OAE OAH CONECT OAE 2 CAP H18 CONECT OAH 1 CAP CONECT NAN 2 CAS CAZ CONECT CAZ 4 CAV NAN CBA H19 CONECT CBA 4 CAZ CAQ CAU H20 CONECT CAQ 3 CBA OAF OAI CONECT OAF 1 CAQ CONECT OAI 2 CAQ H21 CONECT CAU 4 CBA OAJ CAA H22 CONECT OAJ 2 CAU H23 CONECT CAA 4 CAU H24 H25 H26 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 N CONECT H12 1 CD CONECT H13 1 CD CONECT H14 1 CG CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 OAE CONECT H19 1 CAZ CONECT H20 1 CBA CONECT H21 1 OAI CONECT H22 1 CAU CONECT H23 1 OAJ CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET 0RV 52 HETSYN 0RV Meropenem, hydroxylated form HETNAM 0RV (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)- HETNAM 2 0RV 5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl HETNAM 3 0RV -2H-pyrrole-5-carboxylic acid FORMUL 0RV C17 H25 N3 O6 S1 RESIDUE 0RX 48 CONECT O1 1 C1 CONECT C1 3 O1 C13 N1 CONECT C13 3 C1 C21 C14 CONECT C21 3 C13 C16 H1 CONECT C16 3 C21 N4 N3 CONECT N4 3 C16 C20 C17 CONECT C20 4 N4 C19 H2 H3 CONECT C19 4 C20 O3 H4 H5 CONECT O3 2 C19 C18 CONECT C18 4 O3 C17 H6 H7 CONECT C17 4 N4 C18 H8 H9 CONECT N3 2 C16 C15 CONECT C15 3 N3 C14 H10 CONECT C14 3 C13 C15 H11 CONECT N1 3 C1 C2 H12 CONECT C2 3 N1 C12 C3 CONECT C12 3 C2 C11 H13 CONECT C11 3 C12 C5 H14 CONECT C5 3 C11 C4 O2 CONECT C4 3 C5 C3 H15 CONECT C3 3 C2 C4 H16 CONECT O2 2 C5 C6 CONECT C6 3 O2 C10 C7 CONECT C10 3 C6 C9 H17 CONECT C9 3 C10 N2 H18 CONECT N2 2 C9 C8 CONECT C8 3 N2 C7 H19 CONECT C7 3 C6 C8 H20 CONECT H1 1 C21 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 N1 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C7 END HET 0RX 48 HETNAM 0RX 2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridin HETNAM 2 0RX e-4-carboxamide FORMUL 0RX C21 H20 N4 O3 RESIDUE 0RY 27 CONECT OAB 1 CAM CONECT CAM 3 OAB OAE CAF CONECT OAE 2 CAM H1 CONECT CAF 3 CAM CAG H2 CONECT CAG 3 CAF CAO H3 CONECT CAO 3 CAG OAD NAL CONECT OAD 1 CAO CONECT NAL 3 CAO CAP H4 CONECT CAP 3 NAL CAK CAI CONECT CAK 3 CAP CAQ H5 CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAQ 3 CAK CAJ CAN CONECT CAN 3 CAQ OAC NAA CONECT OAC 1 CAN CONECT NAA 3 CAN H9 H10 CONECT H1 1 OAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 NAA CONECT H10 1 NAA END HET 0RY 27 HETNAM 0RY (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid FORMUL 0RY C11 H10 N2 O4 RESIDUE 0RZ 27 CONECT OAB 1 CAM CONECT CAM 3 OAB OAE CAF CONECT OAE 2 CAM H1 CONECT CAF 3 CAM CAG H2 CONECT CAG 3 CAF CAO H3 CONECT CAO 3 CAG OAD NAL CONECT OAD 1 CAO CONECT NAL 3 CAO CAP H4 CONECT CAP 3 NAL CAK CAI CONECT CAK 3 CAP CAQ H5 CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAQ 3 CAK CAJ CAN CONECT CAN 3 CAQ OAC NAA CONECT OAC 1 CAN CONECT NAA 3 CAN H9 H10 CONECT H1 1 OAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 NAA CONECT H10 1 NAA END HET 0RZ 27 HETNAM 0RZ (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid FORMUL 0RZ C11 H10 N2 O4 RESIDUE 0S0 30 CONECT O01 1 C02 CONECT C02 3 O01 N03 C08 CONECT N03 3 C02 C04 H1 CONECT C04 3 N03 O05 C06 CONECT O05 2 C04 H11 CONECT C06 3 C04 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C02 C07 N09 CONECT N09 2 C08 N10 CONECT N10 2 N09 C11 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 S15 C19 CONECT S15 4 C14 O16 N17 O18 CONECT O16 1 S15 CONECT N17 3 S15 H7 H8 CONECT O18 1 S15 CONECT C19 3 C14 C20 H9 CONECT C20 3 C11 C19 H10 CONECT H1 1 N03 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 N17 CONECT H8 1 N17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 O05 END HET 0S0 30 HETNAM 0S0 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazeny HETNAM 2 0S0 l]benzenesulfonamide FORMUL 0S0 C11 H10 N4 O4 S1 RESIDUE 0S1 38 CONECT C1 4 O1 C3 C4 H CONECT O1 2 C1 HO CONECT C2 4 C3 C4 C5 HG CONECT C3 4 C1 C2 HGA H14 CONECT C4 4 C1 C2 N1 HB1 CONECT H 1 C1 CONECT HO 1 O1 CONECT C5 4 C2 C13 H15 H16 CONECT HG 1 C2 CONECT HGA 1 C3 CONECT N1 3 C4 S1 HB2 CONECT HB1 1 C4 CONECT S1 4 N1 C6 O2 O3 CONECT C6 3 S1 C7 C11 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 H10 CONECT C12 4 C9 H11 H12 H13 CONECT HB2 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT C13 3 C5 C14 H17 CONECT C14 3 C13 H18 H19 CONECT H14 1 C3 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 END HET 0S1 38 HETNAM 0S1 N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulf HETNAM 2 0S1 onamide, bound form FORMUL 0S1 C14 H19 N1 O3 S1 RESIDUE 0S2 58 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C13 N07 H4 CONECT C14 3 C15 N07 O16 CONECT C13 4 C11 H5 H6 H7 CONECT C15 4 C14 C17 C21 H8 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 C22 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C15 C20 H16 H17 CONECT C01 2 C03 C23 CONECT C02 3 C03 C06 H18 CONECT C03 3 C01 C02 S04 CONECT S04 2 C03 C05 CONECT C05 3 S04 C06 C08 CONECT C06 3 C02 C05 N07 CONECT N07 3 C11 C14 C06 CONECT C08 3 C05 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 H19 CONECT O16 1 C14 CONECT C22 4 C19 H20 H21 H22 CONECT C23 2 C01 C24 CONECT C24 4 C23 C25 C26 C27 CONECT C25 4 C24 H23 H24 H25 CONECT C26 4 C24 H26 H27 H28 CONECT C27 4 C24 H29 H30 H31 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C02 CONECT H19 1 O10 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 END HET 0S2 58 HETNAM 0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcycloh HETNAM 2 0S2 exyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic HETNAM 3 0S2 acid FORMUL 0S2 C22 H31 N1 O3 S1 RESIDUE 0S3 57 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C03 N12 CONECT C03 3 C02 S04 C25 CONECT S04 2 C03 C05 CONECT C05 3 C01 S04 C06 CONECT C06 2 C05 C07 CONECT C07 2 C06 C08 CONECT C08 4 C07 C09 C10 C11 CONECT C09 4 C08 H2 H3 H4 CONECT C10 4 C08 H5 H6 H7 CONECT C11 4 C08 H8 H9 H10 CONECT N12 3 C02 C13 N14 CONECT C13 3 N12 C15 O16 CONECT N14 3 N12 C23 C24 CONECT C15 4 C13 C17 C21 H11 CONECT O16 1 C13 CONECT C17 4 C15 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 C22 H16 CONECT C20 4 C19 C21 H17 H18 CONECT C21 4 C15 C20 H19 H20 CONECT C22 4 C19 H21 H22 H23 CONECT C23 4 N14 H24 H25 H26 CONECT C24 4 N14 H27 H28 H29 CONECT C25 3 C03 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H30 CONECT H1 1 C01 CONECT H2 1 C09 CONECT H3 1 C09 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 O27 END HET 0S3 57 HETNAM 0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans HETNAM 2 0S3 -4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-car HETNAM 3 0S3 boxylic acid FORMUL 0S3 C21 H30 N2 O3 S1 RESIDUE 0S4 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O19 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C18 CONECT C9 4 C7 C12 H4 H5 CONECT C10 4 C7 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C9 H11 H12 H13 CONECT C13 3 C8 C14 H14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 O30 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C15 C18 H18 CONECT C18 3 C8 C17 H19 CONECT O19 2 C2 C20 CONECT O22 2 N23 H20 CONECT C20 4 O19 C21 H21 H22 CONECT C21 3 C20 N23 O24 CONECT N23 3 O22 C21 H23 CONECT O24 1 C21 CONECT C25 4 C26 C27 C28 C31 CONECT C26 4 C25 H24 H25 H26 CONECT C27 4 C25 H27 H28 H29 CONECT C28 4 C25 H30 H31 H32 CONECT C29 4 O30 C31 H33 H34 CONECT O30 2 C15 C29 CONECT C31 4 C25 C29 O32 H35 CONECT O32 2 C31 H36 CONECT C33 4 C3 H37 H38 H39 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 O22 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 N23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C31 CONECT H36 1 O32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET 0S4 72 HETNAM 0S4 N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl HETNAM 2 0S4 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta HETNAM 3 0S4 mide FORMUL 0S4 C27 H39 N1 O5 RESIDUE 0S5 59 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C24 3 C25 C23 H4 CONECT C28 3 C27 C23 H5 CONECT C23 3 C24 C28 C21 CONECT C29 3 N2 O30 H6 CONECT C21 3 C23 N20 O22 CONECT C18 3 C17 N20 O19 CONECT C11 3 C4 N13 O12 CONECT C8 4 C9 C7 H7 H8 CONECT C9 4 C8 C10 H9 H10 CONECT C15 4 C16 C14 H11 H28 CONECT C16 4 C15 C17 H12 H13 CONECT C7 4 C8 C6 H14 H15 CONECT C10 4 C9 C6 H16 H17 CONECT C14 4 C15 N13 H18 H29 CONECT C17 4 C18 C16 N13 H19 CONECT C6 4 C7 C10 C5 H20 CONECT C5 4 C6 C4 H21 H22 CONECT C3 4 C4 N2 H23 H24 CONECT C4 4 C11 C5 C3 H25 CONECT N13 3 C11 C14 C17 CONECT N20 3 C21 C18 H26 CONECT N2 3 C29 C3 O1 CONECT O30 1 C29 CONECT O22 1 C21 CONECT O19 1 C18 CONECT O12 1 C11 CONECT O1 2 N2 H27 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C24 CONECT H5 1 C28 CONECT H6 1 C29 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C14 CONECT H19 1 C17 CONECT H20 1 C6 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 N20 CONECT H27 1 O1 CONECT H28 1 C15 CONECT H29 1 C14 END HET 0S5 59 HETNAM 0S5 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amin HETNAM 2 0S5 o]methyl}propanoyl]-L-prolinamide FORMUL 0S5 C22 H29 N3 O5 RESIDUE 0S6 47 CONECT CL1 1 C15 CONECT C15 3 CL1 C16 C13 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C12 H2 CONECT C13 3 C15 C14 H3 CONECT C14 3 C13 C12 H4 CONECT C12 3 C17 C14 C8 CONECT C8 3 C12 C5 N10 CONECT C5 3 C8 C4 C3 CONECT C4 3 C5 C7 C2 CONECT C7 4 C4 H6 H7 H8 CONECT C2 3 C4 C6 S1 CONECT C6 4 C2 H9 H10 H11 CONECT S1 2 C2 C3 CONECT C3 3 C5 S1 N9 CONECT N9 3 C3 C11 C19 CONECT C11 3 N9 C28 N27 CONECT C28 4 C11 H12 H13 H14 CONECT N27 2 C11 N21 CONECT N21 2 N27 C19 CONECT C19 3 N9 N21 C20 CONECT N10 2 C8 C20 CONECT C20 4 C19 N10 C22 H17 CONECT C22 4 C20 C23 H18 H19 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 H20 H21 H22 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 END HET 0S6 47 HETNAM 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thie HETNAM 2 0S6 no[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]aceta HETNAM 3 0S6 te FORMUL 0S6 C20 H19 Cl1 N4 O2 S1 RESIDUE 0S7 39 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N24 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N5 N22 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 N7 C20 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N18 CONECT N9 3 C8 C10 H6 CONECT C10 4 N9 C11 H7 H8 CONECT C11 4 C10 C12 H9 H10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 N16 H13 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H14 CONECT N18 2 C8 C19 CONECT C19 3 N18 C20 H15 CONECT C20 3 C6 C19 BR1 CONECT BR1 1 C20 CONECT N22 3 C4 N24 H16 CONECT N24 2 C2 N22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N5 CONECT H6 1 N9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 N22 END HET 0S7 39 HETNAM 0S7 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridi HETNAM 2 0S7 n-3-yl)ethyl]pyrimidine-2,4-diamine FORMUL 0S7 C15 H16 Br1 N7 RESIDUE 0S8 46 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 3 C5 C7 N27 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 N9 N25 CONECT N9 3 C8 C10 H11 CONECT C10 3 N9 N11 C23 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N21 CONECT N13 3 C12 C14 H12 CONECT C14 4 N13 C15 H13 H14 CONECT C15 3 C14 C16 O20 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H16 H17 H18 CONECT N19 2 C17 O20 CONECT O20 2 C15 N19 CONECT N21 2 C12 C22 CONECT C22 3 N21 C23 H19 CONECT C23 3 C10 C22 BR1 CONECT BR1 1 C23 CONECT N25 3 C8 N27 H20 CONECT N27 2 C6 N25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 N9 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C22 CONECT H20 1 N25 END HET 0S8 46 HETNAM 0S8 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~ HETNAM 2 0S8 -[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diami HETNAM 3 0S8 ne FORMUL 0S8 C16 H20 Br1 N7 O2 RESIDUE 0S9 49 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C24 3 C25 C23 H4 CONECT C28 3 C27 C23 H5 CONECT C3 3 C2 C4 H6 CONECT C17 3 C18 C16 H7 CONECT C11 3 C12 N10 H8 CONECT C23 3 C24 C28 C22 CONECT C12 3 C11 C13 BR1 CONECT C2 3 C3 C1 N6 CONECT C18 3 C17 C21 N19 CONECT C4 3 C3 C7 O5 CONECT C16 3 C17 N20 N15 CONECT C13 3 C12 N14 N15 CONECT C9 3 N10 N14 N8 CONECT C1 4 C2 H9 H10 H11 CONECT C22 4 C23 C21 H12 H13 CONECT C21 4 C18 C22 H14 H15 CONECT C7 4 C4 N8 H16 H17 CONECT N10 2 C11 C9 CONECT N6 2 C2 O5 CONECT N14 2 C13 C9 CONECT N20 3 C16 N19 H18 CONECT N19 2 C18 N20 CONECT N15 3 C16 C13 H19 CONECT N8 3 C9 C7 H20 CONECT O5 2 C4 N6 CONECT BR1 1 C12 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C24 CONECT H5 1 C28 CONECT H6 1 C3 CONECT H7 1 C17 CONECT H8 1 C11 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 N20 CONECT H19 1 N15 CONECT H20 1 N8 END HET 0S9 49 HETNAM 0S9 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3 HETNAM 2 0S9 -(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine FORMUL 0S9 C20 H20 Br1 N7 O1 RESIDUE 0SA 78 CONECT CL 4 CK H1 H2 H3 CONECT CK 4 CL CJ H4 H5 CONECT CJ 4 CK CI H6 H7 CONECT CI 4 CJ CH H8 H9 CONECT CH 4 CI CG H10 H11 CONECT CG 4 CH CF H12 H13 CONECT CF 4 CG CD H14 H15 CONECT CD 4 CF CC H16 H17 CONECT CC 4 CD CB H18 H19 CONECT CB 4 CC CA H20 H21 CONECT CA 4 CB S1' H22 H23 CONECT S1' 2 CA C1' CONECT C1' 4 S1' C2' O5' H24 CONECT C2' 4 C1' O2' C3' H25 CONECT O2' 2 C2' H26 CONECT C3' 4 C2' O3' C4' H27 CONECT O3' 2 C3' H28 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H29 CONECT C6' 4 C5' O6' H30 H31 CONECT O6' 2 C6' H32 CONECT C4' 4 C3' C5' O1 H33 CONECT O1 2 C4' C1 CONECT C1 4 O1 O5 C2 H34 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H35 CONECT C6 4 C5 O6 H36 H37 CONECT O6 2 C6 H38 CONECT C4 4 C5 O4 C3 H39 CONECT O4 2 C4 H40 CONECT C3 4 C4 O3 C2 H41 CONECT O3 2 C3 H42 CONECT C2 4 C1 C3 O2 H43 CONECT O2 2 C2 H44 CONECT H1 1 CL CONECT H2 1 CL CONECT H3 1 CL CONECT H4 1 CK CONECT H5 1 CK CONECT H6 1 CJ CONECT H7 1 CJ CONECT H8 1 CI CONECT H9 1 CI CONECT H10 1 CH CONECT H11 1 CH CONECT H12 1 CG CONECT H13 1 CG CONECT H14 1 CF CONECT H15 1 CF CONECT H16 1 CD CONECT H17 1 CD CONECT H18 1 CC CONECT H19 1 CC CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CA CONECT H23 1 CA CONECT H24 1 C1' CONECT H25 1 C2' CONECT H26 1 O2' CONECT H27 1 C3' CONECT H28 1 O3' CONECT H29 1 C5' CONECT H30 1 C6' CONECT H31 1 C6' CONECT H32 1 O6' CONECT H33 1 C4' CONECT H34 1 C1 CONECT H35 1 C5 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 O6 CONECT H39 1 C4 CONECT H40 1 O4 CONECT H41 1 C3 CONECT H42 1 O3 CONECT H43 1 C2 CONECT H44 1 O2 END HET 0SA 78 HETNAM 0SA undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucop HETNAM 2 0SA yranoside FORMUL 0SA C23 H44 O10 S1 RESIDUE 0SB 49 CONECT C1 3 C2 C3 N24 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C4 N8 C9 CONECT C11 3 C12 C9 H5 CONECT C12 3 C11 C10 H6 CONECT N13 3 C14 C10 H7 CONECT C15 3 C17 C14 H8 CONECT C17 3 C15 C19 C20 CONECT C18 3 C19 N16 H9 CONECT C19 3 C17 C18 H10 CONECT C27 4 N29 C25 H11 H12 CONECT F23 1 C20 CONECT C20 4 C17 F23 F21 F22 CONECT F21 1 C20 CONECT F22 1 C20 CONECT N16 2 C18 C14 CONECT C14 3 N13 C15 N16 CONECT C10 3 C12 N13 N8 CONECT N8 2 C7 C10 CONECT C9 3 C7 C11 H13 CONECT N24 3 C1 C26 C25 CONECT C26 4 N24 C28 H14 H15 CONECT C28 4 C26 N29 H16 H17 CONECT N29 3 C27 C28 H18 CONECT C25 4 C27 N24 H20 H21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C9 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 N29 CONECT H20 1 C25 CONECT H21 1 C25 END HET 0SB 49 HETNAM 0SB N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluo HETNAM 2 0SB romethyl)pyridin-2-amine FORMUL 0SB C21 H20 F3 N5 RESIDUE 0SC 70 CONECT F 1 C24 CONECT C24 3 F C23 C17 CONECT C23 3 C24 C22 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 N5 C18 CONECT N5 3 C21 C20 H3 CONECT C20 3 N5 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C21 C19 C17 CONECT C17 3 C24 C18 C16 CONECT C16 3 C17 N4 N3 CONECT N4 2 C16 C13 CONECT C13 3 N4 C12 C14 CONECT C12 3 C13 C11 H6 CONECT C11 3 C12 C10 H7 CONECT N3 2 C16 C15 CONECT C15 3 N3 N6 C14 CONECT N6 3 C15 C28 C25 CONECT C28 4 N6 C27 H8 H9 CONECT C27 4 C28 O1 H10 H11 CONECT O1 2 C27 C26 CONECT C26 4 O1 C25 H12 H13 CONECT C25 4 N6 C26 H14 H15 CONECT C14 3 C13 C15 N2 CONECT N2 2 C14 C10 CONECT C10 3 C11 N2 C9 CONECT C9 4 C10 N1 H16 H17 CONECT N1 3 C9 C6 C7 CONECT C6 4 N1 C5 H19 H20 CONECT C5 4 C6 C4 H21 H22 CONECT C7 4 N1 C8 H23 H24 CONECT C8 4 C7 C4 H25 H26 CONECT C4 4 C5 C8 C2 H27 CONECT C2 4 C4 O2 C3 C1 CONECT O2 2 C2 H28 CONECT C3 4 C2 H29 H30 H31 CONECT C1 4 C2 H32 H33 H34 CONECT H1 1 C23 CONECT H2 1 C22 CONECT H3 1 N5 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C4 CONECT H28 1 O2 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H34 1 C1 END HET 0SC 70 HETNAM 0SC 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyr HETNAM 2 0SC ido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2 HETNAM 3 0SC -ol FORMUL 0SC C28 H33 F1 N6 O2 RESIDUE 0SD 69 CONECT N 3 C5 C6 C8 CONECT C 4 C1 H2 H3 H4 CONECT O 2 C24 C25 CONECT C1 4 C O1 C2 C3 CONECT N1 2 C9 C13 CONECT O1 2 C1 H5 CONECT C2 4 C1 H6 H7 H8 CONECT N2 2 C14 C15 CONECT C3 4 C1 C4 C7 H9 CONECT N3 2 C12 C15 CONECT C4 4 C3 C5 H10 H11 CONECT N4 3 N5 C22 H12 CONECT C5 4 N C4 H13 H14 CONECT N5 2 N4 C20 CONECT C6 4 N C7 H15 H16 CONECT N6 3 C14 C23 C26 CONECT C7 4 C3 C6 H17 H18 CONECT C8 4 N C9 H19 H20 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 C11 H21 CONECT C11 3 C10 C12 H22 CONECT C12 3 N3 C11 C13 CONECT C13 3 N1 C12 C14 CONECT C14 3 N2 N6 C13 CONECT C15 3 N2 N3 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 H24 CONECT C19 3 C18 C20 H25 CONECT C20 3 N5 C19 C21 CONECT C21 3 C16 C20 C22 CONECT C22 3 N4 C21 H26 CONECT C23 4 N6 C24 H27 H28 CONECT C24 4 O C23 H29 H30 CONECT C25 4 O C26 H31 H32 CONECT C26 4 N6 C25 H33 H34 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C CONECT H5 1 O1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 END HET 0SD 69 HETNAM 0SD 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2 HETNAM 2 0SD -d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol FORMUL 0SD C27 H33 N7 O2 RESIDUE 0SE 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 O34 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 C5 C9 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 N7 H10 H11 CONECT N7 3 C6 C8 C10 CONECT C8 4 N7 C9 H13 H14 CONECT C9 4 C4 C8 H15 H16 CONECT C10 4 N7 C11 H17 H18 CONECT C11 3 C10 C12 N16 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 N16 C17 CONECT N16 2 C11 C15 CONECT C17 3 C15 N18 N28 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 C21 CONECT N20 2 C14 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 N23 H21 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C21 N25 H22 CONECT N27 3 C24 H23 H24 CONECT N28 3 C17 C29 C33 CONECT C29 4 N28 C30 H25 H26 CONECT C30 4 C29 O31 H27 H28 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H29 H30 CONECT C33 4 N28 C32 H31 H32 CONECT O34 2 C2 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C22 CONECT H22 1 C26 CONECT H23 1 N27 CONECT H24 1 N27 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C33 CONECT H33 1 O34 END HET 0SE 66 HETNAM 0SE 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyri HETNAM 2 0SE do[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2- HETNAM 3 0SE ol FORMUL 0SE C24 H32 N8 O2 RESIDUE 0SF 59 CONECT C1 4 C2 H2 H3 H4 CONECT C2 4 C1 C3 H6 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C3 C7 CL1 CONECT CL1 1 C8 CONECT O1 2 C5 C9 CONECT C9 3 O1 C10 N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N1 H11 CONECT N1 2 C11 C12 CONECT C12 3 N1 N2 N3 CONECT N2 2 C9 C12 CONECT N3 3 C12 C13 C22 CONECT C13 4 N3 C14 H12 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 O2 CONECT C19 3 C14 C18 H17 CONECT O2 2 C18 C20 CONECT C20 4 O2 C21 F3 F4 CONECT C21 4 C20 F1 F2 H18 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C20 CONECT F4 1 C20 CONECT C22 4 N3 C23 H20 H19 CONECT C23 4 C22 C24 O3 H1 CONECT C24 4 C23 F5 F6 F7 CONECT F5 1 C24 CONECT F6 1 C24 CONECT F7 1 C24 CONECT O3 2 C23 H21 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H20 1 C22 CONECT H19 1 C22 CONECT H1 1 C23 CONECT H21 1 O3 END HET 0SF 59 HETNAM 0SF (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-( HETNAM 2 0SF 1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoro HETNAM 3 0SF propan-2-ol FORMUL 0SF C24 H21 Cl1 F7 N3 O3 RESIDUE 0SG 122 CONECT C17 4 C16 H1 H2 H3 CONECT C16 4 C17 C15 H4 H5 CONECT C15 4 C16 C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C9 H16 H17 CONECT C9 4 C10 C8 H18 H19 CONECT C8 4 C9 C7 H20 H21 CONECT C7 4 C8 C6 H22 H23 CONECT C6 4 C7 C5 H24 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H30 CONECT C2 4 C3 O1 C1 H32 CONECT O1 2 C2 H33 CONECT C1 4 C2 C N H34 CONECT C 4 C1 O H35 H36 CONECT O 2 C C43 CONECT C43 4 O O6 C44 H37 CONECT O6 2 C43 C47 CONECT C44 4 C43 O3 C45 H38 CONECT O3 2 C44 H39 CONECT C45 4 C44 O4 C46 H40 CONECT O4 2 C45 S CONECT S 4 O4 O9 O8 O10 CONECT O9 1 S CONECT O8 1 S CONECT O10 2 S H29 CONECT C46 4 C45 O5 C47 H41 CONECT O5 2 C46 H42 CONECT C47 4 O6 C46 C48 H43 CONECT C48 4 C47 O11 H44 H45 CONECT O11 2 C48 S1 CONECT S1 4 O11 O13 O14 O12 CONECT O13 1 S1 CONECT O14 2 S1 H31 CONECT O12 1 S1 CONECT N 3 C1 C18 H46 CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H47 H48 CONECT C20 4 C19 C21 H49 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C21 C23 H53 H54 CONECT C23 4 C22 C24 H55 H56 CONECT C24 4 C23 C25 H57 H58 CONECT C25 4 C24 C26 H59 H60 CONECT C26 4 C25 C27 H61 H62 CONECT C27 4 C26 C28 H63 H64 CONECT C28 4 C27 C29 H65 H66 CONECT C29 4 C28 H67 H68 H69 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H30 1 C3 CONECT H32 1 C2 CONECT H33 1 O1 CONECT H34 1 C1 CONECT H35 1 C CONECT H36 1 C CONECT H37 1 C43 CONECT H38 1 C44 CONECT H39 1 O3 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 O5 CONECT H43 1 C47 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 N CONECT H47 1 C19 CONECT H48 1 C19 CONECT H49 1 C20 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H58 1 C24 CONECT H59 1 C25 CONECT H60 1 C25 CONECT H61 1 C26 CONECT H62 1 C26 CONECT H63 1 C27 CONECT H64 1 C27 CONECT H65 1 C28 CONECT H66 1 C28 CONECT H67 1 C29 CONECT H68 1 C29 CONECT H69 1 C29 CONECT H29 1 O10 CONECT H31 1 O14 END HET 0SG 122 HETNAM 0SG N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosy HETNAM 2 0SG l)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide FORMUL 0SG C36 H69 N1 O14 S2 RESIDUE 0SH 129 CONECT C18 4 C17 H1 H2 H3 CONECT C17 4 C18 C16 H4 H5 CONECT C16 4 C17 C15 H6 H7 CONECT C15 4 C16 C14 H8 H9 CONECT C14 4 C15 C13 H10 H11 CONECT C13 4 C14 C12 H12 H13 CONECT C12 4 C13 C11 H14 H15 CONECT C11 4 C12 C10 H16 H17 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H20 H21 CONECT C8 4 C9 C7 H22 H23 CONECT C7 4 C8 C6 H24 H25 CONECT C6 4 C7 C5 H26 H27 CONECT C5 4 C6 C4 H28 H29 CONECT C4 4 C5 O4 C3 H30 CONECT O4 2 C4 H31 CONECT C3 4 C4 O3 C2 H32 CONECT O3 2 C3 H33 CONECT C2 4 C3 C1 N2 H34 CONECT C1 4 C2 O1A H35 H36 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H37 CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H38 CONECT C6A 4 C5M O5A H39 H40 CONECT O5A 2 C6A H41 CONECT C4A 4 C5M O4A C3A H42 CONECT O4A 2 C4A H43 CONECT C3A 4 C4A O3A C2A H44 CONECT O3A 2 C3A H45 CONECT C2A 4 C1A C3A O2A H46 CONECT O2A 2 C2A H47 CONECT N2 3 C2 CAA H48 CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC H49 H50 CONECT CAC 4 CAB CAD H51 H52 CONECT CAD 4 CAC CAE H53 H54 CONECT CAE 4 CAD CAF H55 H56 CONECT CAF 4 CAE CAG H57 H58 CONECT CAG 4 CAF CAH H59 H60 CONECT CAH 4 CAG CAI H61 H62 CONECT CAI 4 CAH CAJ H63 H64 CONECT CAJ 4 CAI CAK H65 H66 CONECT CAK 4 CAJ CAL H67 H68 CONECT CAL 4 CAK CAM H69 H70 CONECT CAM 4 CAL CAN H71 H72 CONECT CAN 4 CAM CAO H73 H74 CONECT CAO 4 CAN CAP H75 H76 CONECT CAP 4 CAO H77 H78 H79 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C6 CONECT H28 1 C5 CONECT H30 1 C4 CONECT H31 1 O4 CONECT H32 1 C3 CONECT H33 1 O3 CONECT H34 1 C2 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C1A CONECT H38 1 C5M CONECT H39 1 C6A CONECT H40 1 C6A CONECT H41 1 O5A CONECT H42 1 C4A CONECT H43 1 O4A CONECT H44 1 C3A CONECT H45 1 O3A CONECT H46 1 C2A CONECT H47 1 O2A CONECT H48 1 N2 CONECT H49 1 CAB CONECT H50 1 CAB CONECT H51 1 CAC CONECT H52 1 CAC CONECT H53 1 CAD CONECT H54 1 CAD CONECT H55 1 CAE CONECT H56 1 CAE CONECT H57 1 CAF CONECT H58 1 CAF CONECT H59 1 CAG CONECT H60 1 CAG CONECT H61 1 CAH CONECT H62 1 CAH CONECT H63 1 CAI CONECT H64 1 CAI CONECT H65 1 CAJ CONECT H66 1 CAJ CONECT H67 1 CAK CONECT H68 1 CAK CONECT H69 1 CAL CONECT H70 1 CAL CONECT H71 1 CAM CONECT H72 1 CAM CONECT H73 1 CAN CONECT H74 1 CAN CONECT H75 1 CAO CONECT H76 1 CAO CONECT H77 1 CAP CONECT H78 1 CAP CONECT H79 1 CAP CONECT H27 1 C6 CONECT H29 1 C5 END HET 0SH 129 HETNAM 0SH N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd HETNAM 2 0SH roxyoctadecan-2-yl]hexadecanamide FORMUL 0SH C40 H79 N1 O9 RESIDUE 0SJ 40 CONECT OAB 1 CAU CONECT CAU 3 OAB CAL NAY CONECT CAL 3 CAU CAF H1 CONECT CAF 3 CAL CAG H2 CONECT CAG 3 CAF CAT H3 CONECT CAT 3 CAG NAY CAW CONECT NAY 3 CAU CAT CAP CONECT CAP 4 NAY CAV H4 H5 CONECT CAV 4 CAP CAN CAM H6 CONECT CAN 4 CAV NAX H7 H8 CONECT CAM 4 CAV CAW H9 H10 CONECT CAW 4 CAT CAM CAO H11 CONECT CAO 4 CAW NAX H12 H13 CONECT NAX 3 CAN CAO CAQ CONECT CAQ 3 NAX OAA CAR CONECT OAA 1 CAQ CONECT CAR 3 CAQ CAH CAI CONECT CAH 3 CAR CAJ H14 CONECT CAJ 3 CAH CAS H15 CONECT CAS 3 CAJ CL1 CAK CONECT CL1 1 CAS CONECT CAK 3 CAS CAI H19 CONECT CAI 3 CAR CAK H20 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAV CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAW CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H19 1 CAK CONECT H20 1 CAI END HET 0SJ 40 HETNAM 0SJ (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1, HETNAM 2 0SJ 5-methanopyrido[1,2-a][1,5]diazocin-8-one FORMUL 0SJ C18 H17 Cl1 N2 O2 RESIDUE 0SK 46 CONECT NBE 3 OAE CAX H1 CONECT OAE 2 NBE H2 CONECT CAX 3 NBE CBB CAJ CONECT CBB 3 CAX SAV CBA CONECT SAV 2 CBB CAY CONECT CAJ 3 CAX CAW H3 CONECT CAW 3 CAJ CBG CAK CONECT CBG 4 CAW FAG FAH FAF CONECT FAG 1 CBG CONECT FAH 1 CBG CONECT FAF 1 CBG CONECT CAK 3 CAW CBA H4 CONECT CBA 3 CBB CAK CAZ CONECT CAZ 3 CBA OAD NAR CONECT OAD 1 CAZ CONECT NAR 2 CAZ CAY CONECT CAY 3 SAV NAR NBF CONECT NBF 3 CAY CAM CAL CONECT CAM 4 NBF CAO H5 H6 CONECT CAO 4 CAM CBH H7 H8 CONECT CAL 4 NBF CAN H9 H10 CONECT CAN 4 CAL CBH H11 H12 CONECT CBH 4 CAO CAN OAT OAS CONECT OAT 2 CBH CBD CONECT OAS 2 CBH CAP CONECT CAP 4 OAS CBD H13 H14 CONECT CBD 4 OAT CAP CAA H15 CONECT CAA 4 CBD H16 H17 H18 CONECT H1 1 NBE CONECT H2 1 OAE CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 CBD CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 0SK 46 HETNAM 0SK 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[ HETNAM 2 0SK 4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4 HETNAM 3 0SK -one FORMUL 0SK C17 H18 F3 N3 O4 S1 RESIDUE 0SL 39 CONECT CAK 3 CAS CAQ H1 CONECT CAS 3 CAK CAI CAR CONECT CAI 3 CAS CAF H2 CONECT CAF 3 CAI CAE H3 CONECT CAE 3 CAF CAH H4 CONECT CAH 3 CAE CAR H5 CONECT CAR 3 CAS CAH CAJ CONECT CAJ 3 CAR CAG H6 CONECT CAG 3 CAJ CAQ H7 CONECT CAQ 3 CAK CAG SAV CONECT SAV 4 CAQ OAB OAC NAU CONECT OAB 1 SAV CONECT OAC 1 SAV CONECT NAU 3 SAV CAO CAN CONECT CAO 4 NAU CAT H8 H9 CONECT CAN 4 NAU CAL H10 H11 CONECT CAL 4 CAN CAM H12 H13 CONECT CAM 4 CAL CAT H14 H15 CONECT CAT 4 CAO CAM CAP H16 CONECT CAP 3 CAT OAD OAA CONECT OAD 1 CAP CONECT OAA 2 CAP H17 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAG CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAT CONECT H17 1 OAA END HET 0SL 39 HETNAM 0SL (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic HETNAM 2 0SL acid FORMUL 0SL C16 H17 N1 O4 S1 RESIDUE 0SM 94 CONECT C1 4 O3P CBV H11C H12C CONECT C3 4 CBU H31C H32C H33C CONECT C4 4 C5 O4P H41C H42C CONECT C5 4 C4 N H51C H52C CONECT C6 4 N H61C H62C H63C CONECT C7 4 N H71C H72C H73C CONECT C8 4 N H81C H82C H83C CONECT C11 3 C12 O11 NBQ CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 CBU H2 CONECT O11 1 C11 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT NBQ 3 C11 CBV HBQ CONECT O4P 2 C4 P CONECT CBV 4 C1 NBQ CBU HBV CONECT P 4 O1P O2P O3P O4P CONECT CBU 4 C3 O2 CBV HBU CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HBV 1 CBV CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT HBU 1 CBU CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HBQ 1 NBQ CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H2 1 O2 xxCONECT H1P 1 O1P END HET 0SM 94 HETSYN 0SM N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE HETNAM 0SM TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL HETNAM 2 0SM -BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM FORMUL 0SM C27 H58 N2 O6 P1 1+ RESIDUE 0SN 62 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 C19 N16 O18 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C21 C19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H16 1 N16 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 0SN 62 HETNAM 0SN {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO HETNAM 2 0SN PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID FORMUL 0SN C25 H27 N3 O6 S1 RESIDUE 0SO 66 CONECT O27 1 C25 CONECT C25 3 O27 O26 N24 CONECT O26 2 C25 C28 CONECT C28 4 O26 C31 C30 C29 CONECT C31 4 C28 H1 H2 H3 CONECT C30 4 C28 H4 H5 H6 CONECT C29 4 C28 H7 H8 H9 CONECT N24 3 C25 C23 H34 CONECT C23 4 N24 C22 H10 H35 CONECT C22 4 C23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C18 H15 CONECT C18 3 N19 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C11 H16 CONECT C11 3 N17 C12 N8 CONECT C12 3 C11 C10 H17 CONECT C10 3 C12 C13 N9 CONECT C13 4 C10 C16 C15 C14 CONECT C16 4 C13 H18 H19 H20 CONECT C15 4 C13 H21 H22 H23 CONECT C14 4 C13 H24 H25 H26 CONECT N9 2 C10 N8 CONECT N8 3 C11 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H27 CONECT C6 3 C4 C5 H28 CONECT C5 3 C6 C3 H29 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H30 H31 H32 CONECT C1 3 C2 C3 H33 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C29 CONECT H10 1 C23 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N19 CONECT H16 1 N17 CONECT H17 1 C12 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C2 CONECT H28 1 C6 CONECT H29 1 C5 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C7 CONECT H33 1 C1 CONECT H34 1 N24 CONECT H35 1 C23 END HET 0SO 66 HETNAM 0SO tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyr HETNAM 2 0SO azol-5-yl]carbamoyl}amino)propyl]carbamate FORMUL 0SO C23 H35 N5 O3 RESIDUE 0SP 56 CONECT OXT 2 P HOXT CONECT P 4 OXT OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA1 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 N6 CB1 HA1 HA1A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 S1 CB1 HG1 HG1A CONECT CA2 4 CB2 HA2 HA2A HA2B CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 S2 CB2 HG2 HG2A xxCONECT HOXT 1 OXT xxCONECT HOP1 1 OP1 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA2B 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 END HET 0SP 56 HETNAM 0SP 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0SP hydrogen phosphate) FORMUL 0SP C16 H26 N5 O6 P1 S2 RESIDUE 0SQ 40 CONECT O14 1 C12 CONECT C12 3 O14 N13 N11 CONECT N13 3 C12 H1 H2 CONECT N11 3 C12 C1 H3 CONECT C1 3 N11 C3 N2 CONECT C3 3 C1 C5 H4 CONECT C5 3 C3 C6 N4 CONECT C6 4 C5 C9 C8 C7 CONECT C9 4 C6 H5 H6 H7 CONECT C8 4 C6 H8 H9 H10 CONECT C7 4 C6 H11 H12 H13 CONECT N4 2 C5 N2 CONECT N2 3 C1 N4 C10 CONECT C10 3 N2 C19 C16 CONECT C19 3 C10 C18 H14 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C20 C15 CONECT C20 4 C17 H16 H17 H18 CONECT C15 3 C17 C16 H19 CONECT C16 3 C10 C15 H20 CONECT H1 1 N13 CONECT H2 1 N13 CONECT H3 1 N11 CONECT H4 1 C3 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C15 CONECT H20 1 C16 END HET 0SQ 40 HETNAM 0SQ 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 0SQ C15 H20 N4 O1 RESIDUE 0SR 62 CONECT O28 1 C17 CONECT C17 3 O28 N16 N18 CONECT N16 3 C17 C10 H1 CONECT C10 3 N16 C11 N7 CONECT C11 3 C10 C9 H2 CONECT C9 3 C11 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H3 H4 H5 CONECT C14 4 C12 H6 H7 H8 CONECT C13 4 C12 H9 H10 H11 CONECT N8 2 C9 N7 CONECT N7 3 C10 N8 C4 CONECT C4 3 N7 C2 C6 CONECT C2 3 C4 C1 H12 CONECT C6 3 C4 C5 H13 CONECT C5 3 C6 C3 H14 CONECT C3 3 C5 C29 C1 CONECT C29 4 C3 H15 H16 H17 CONECT C1 3 C2 C3 H18 CONECT N18 3 C17 C19 H19 CONECT C19 4 N18 C20 H20 H21 CONECT C20 4 C19 C21 H22 H23 CONECT C21 4 C20 N22 H24 H25 CONECT N22 3 C21 C27 C25 CONECT C27 4 N22 C26 H27 H28 CONECT C26 4 C27 O24 H29 H30 CONECT O24 2 C26 C23 CONECT C23 4 O24 C25 H31 H32 CONECT C25 4 N22 C23 H33 H34 CONECT H1 1 N16 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C2 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C1 CONECT H19 1 N18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C25 CONECT H34 1 C25 END HET 0SR 62 HETNAM 0SR 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0SR 3-(morpholin-4-yl)propyl]urea FORMUL 0SR C22 H33 N5 O2 RESIDUE 0SS 96 CONECT O31 1 C29 CONECT C29 3 O31 N30 N28 CONECT N30 3 C29 C32 H1 CONECT C32 3 N30 N35 C33 CONECT N35 3 C32 C41 N36 CONECT C41 3 N35 C46 C42 CONECT C46 3 C41 C45 H2 CONECT C45 3 C46 C44 H3 CONECT C44 3 C45 C47 C43 CONECT C47 4 C44 H4 H5 H6 CONECT C43 3 C44 C42 H7 CONECT C42 3 C41 C43 H8 CONECT N36 2 N35 C34 CONECT C34 3 N36 C37 C33 CONECT C37 4 C34 C40 C39 C38 CONECT C40 4 C37 H9 H10 H11 CONECT C39 4 C37 H12 H13 H14 CONECT C38 4 C37 H15 H16 H17 CONECT C33 3 C32 C34 H18 CONECT N28 3 C29 C27 H19 CONECT C27 4 N28 C26 H20 H21 CONECT C26 4 C27 N24 H22 H23 CONECT N24 3 C26 C23 C25 CONECT C23 4 N24 C21 H25 H26 CONECT C21 4 C23 N19 H27 H28 CONECT C25 4 N24 C22 H29 H30 CONECT C22 4 C25 N19 H31 H32 CONECT N19 3 C21 C22 C18 CONECT C18 3 N19 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C10 H33 CONECT C10 3 N17 C12 N8 CONECT C12 3 C10 C11 H34 CONECT C11 3 C12 C13 N9 CONECT C13 4 C11 C16 C15 C14 CONECT C16 4 C13 H35 H36 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT N9 2 C11 N8 CONECT N8 3 C10 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H44 CONECT C6 3 C4 C5 H45 CONECT C5 3 C6 C3 H46 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H47 H48 H49 CONECT C1 3 C2 C3 H50 CONECT H1 1 N30 CONECT H2 1 C46 CONECT H3 1 C45 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H7 1 C43 CONECT H8 1 C42 CONECT H9 1 C40 CONECT H10 1 C40 CONECT H11 1 C40 CONECT H12 1 C39 CONECT H13 1 C39 CONECT H14 1 C39 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C33 CONECT H19 1 N28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 N17 CONECT H34 1 C12 CONECT H35 1 C16 CONECT H36 1 C16 CONECT H37 1 C16 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C2 CONECT H45 1 C6 CONECT H46 1 C5 CONECT H47 1 C7 CONECT H48 1 C7 CONECT H49 1 C7 CONECT H50 1 C1 END HET 0SS 96 HETNAM 0SS N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[ HETNAM 2 0SS 2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca HETNAM 3 0SS rbamoyl}amino)ethyl]piperazine-1-carboxamide FORMUL 0SS C36 H49 N9 O2 RESIDUE 0ST 59 CONECT O21 1 C18 CONECT C18 3 O21 N17 N19 CONECT N17 3 C18 C11 H1 CONECT C11 3 N17 C12 N8 CONECT C12 3 C11 C10 H2 CONECT C10 3 C12 C13 N9 CONECT C13 4 C10 C16 C15 C14 CONECT C16 4 C13 H3 H4 H5 CONECT C15 4 C13 H6 H7 H8 CONECT C14 4 C13 H9 H10 H11 CONECT N9 2 C10 N8 CONECT N8 3 C11 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H12 CONECT C6 3 C4 C5 H13 CONECT C5 3 C6 C3 H14 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H15 H16 H17 CONECT C1 3 C2 C3 H18 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C22 H20 H21 CONECT C22 4 C20 N23 H22 H23 CONECT N23 3 C22 C28 C26 CONECT C28 4 N23 C27 H25 H26 CONECT C27 4 C28 O25 H27 H28 CONECT O25 2 C27 C24 CONECT C24 4 O25 C26 H29 H30 CONECT C26 4 N23 C24 H31 H32 CONECT H1 1 N17 CONECT H2 1 C12 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C2 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C1 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C26 CONECT H32 1 C26 END HET 0ST 59 HETNAM 0ST 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0ST 2-(morpholin-4-yl)ethyl]urea FORMUL 0ST C21 H31 N5 O2 RESIDUE 0SU 47 CONECT O23 1 C18 CONECT C18 3 O23 N19 N17 CONECT N19 3 C18 C20 H1 CONECT C20 4 N19 C21 H2 H3 CONECT C21 4 C20 O22 H4 H5 CONECT O22 2 C21 H6 CONECT N17 3 C18 C10 H7 CONECT C10 3 N17 C11 N7 CONECT C11 3 C10 C9 H8 CONECT C9 3 C11 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H9 H10 H11 CONECT C14 4 C12 H12 H13 H14 CONECT C13 4 C12 H15 H16 H17 CONECT N8 2 C9 N7 CONECT N7 3 C10 N8 C4 CONECT C4 3 N7 C2 C6 CONECT C2 3 C4 C1 H18 CONECT C6 3 C4 C5 H19 CONECT C5 3 C6 C3 H20 CONECT C3 3 C5 C16 C1 CONECT C16 4 C3 H21 H22 H23 CONECT C1 3 C2 C3 H24 CONECT H1 1 N19 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 O22 CONECT H7 1 N17 CONECT H8 1 C11 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C2 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C1 END HET 0SU 47 HETNAM 0SU 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 0SU 2-hydroxyethyl)urea FORMUL 0SU C17 H24 N4 O2 RESIDUE 0SV 56 CONECT O20 1 C18 CONECT C18 3 O20 N19 N17 CONECT N19 3 C18 C21 H1 CONECT C21 4 N19 C22 H2 H3 CONECT C22 4 C21 C23 H4 H5 CONECT C23 4 C22 C24 H6 H7 CONECT C24 4 C23 C25 H8 H9 CONECT C25 4 C24 O26 H10 H11 CONECT O26 2 C25 H12 CONECT N17 3 C18 C1 H13 CONECT C1 3 N17 N5 C2 CONECT N5 3 C1 N4 C6 CONECT N4 2 N5 C3 CONECT C3 3 N4 C12 C2 CONECT C12 4 C3 C15 C14 C13 CONECT C15 4 C12 H14 H15 H16 CONECT C14 4 C12 H17 H18 H19 CONECT C13 4 C12 H20 H21 H22 CONECT C2 3 C1 C3 H23 CONECT C6 3 N5 C11 C10 CONECT C11 3 C6 C9 H24 CONECT C9 3 C11 C7 H25 CONECT C7 3 C9 C16 C8 CONECT C16 4 C7 H26 H27 H28 CONECT C8 3 C7 C10 H29 CONECT C10 3 C6 C8 H30 CONECT H1 1 N19 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 O26 CONECT H13 1 N17 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C2 CONECT H24 1 C11 CONECT H25 1 C9 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C8 CONECT H30 1 C10 END HET 0SV 56 HETNAM 0SV 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 0SV 5-hydroxypentyl)urea FORMUL 0SV C20 H30 N4 O2 RESIDUE 0SW 34 CONECT N11 3 C10 C12 H1 CONECT C10 3 N11 C2 N8 CONECT C2 3 C10 C4 C1 CONECT C4 3 C2 C6 H2 CONECT C6 3 C4 C5 H3 CONECT C5 3 C6 C3 H4 CONECT C3 3 C5 C1 H5 CONECT N8 2 C10 C7 CONECT C7 3 N8 N9 H6 CONECT N9 2 C7 C1 CONECT C1 3 C2 C3 N9 CONECT C12 4 N11 C13 H7 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 3 C13 C19 C17 CONECT C19 3 C14 C18 H11 CONECT C18 3 C19 C16 H12 CONECT C16 3 C18 C15 H13 CONECT C15 3 C16 C17 H14 CONECT C17 3 C14 C15 H15 CONECT H1 1 N11 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C17 END HET 0SW 34 HETNAM 0SW N-(2-phenylethyl)quinazolin-4-amine FORMUL 0SW C16 H15 N3 RESIDUE 0SX 32 CONECT CAH 4 CAF CAT H1 H2 CONECT CAF 4 CAH CAG H3 H4 CONECT CAG 4 CAF NAJ H5 H6 CONECT NAJ 3 CAG CAT H7 CONECT CAT 4 CAH NAJ CAN H9 CONECT CAN 3 CAT NAI NAK CONECT NAI 2 CAN CAR CONECT CAR 3 NAI CAQ CAS CONECT CAQ 3 CAR CAE CAP CONECT CAE 3 CAQ CAM H10 CONECT CAM 3 CAE CL CAC CONECT CL 1 CAM CONECT CAC 3 CAM CAD H11 CONECT CAD 3 CAC CAP H12 CONECT CAP 3 CAQ CAD OAL CONECT OAL 2 CAP CAS CONECT CAS 3 CAR OAL CAO CONECT CAO 3 CAS OAA NAK CONECT OAA 1 CAO CONECT NAK 3 CAN CAO H13 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 NAJ CONECT H9 1 CAT CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAD CONECT H13 1 NAK END HET 0SX 32 HETNAM 0SX 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyr HETNAM 2 0SX imidin-4(3H)-one FORMUL 0SX C14 H12 Cl1 N3 O2 RESIDUE 0SY 27 CONECT CAF 3 CAO CAN H1 CONECT CAO 3 CAF CAL CAP CONECT CAL 3 CAO OAA NAJ CONECT OAA 1 CAL CONECT NAJ 3 CAL CAG H2 CONECT CAG 4 NAJ CAH H3 H10 CONECT CAH 4 CAG CAP H4 H11 CONECT CAP 3 CAO CAH NAK CONECT NAK 3 CAP CAN H5 CONECT CAN 3 CAF NAK CAM CONECT CAM 3 CAN CAD CAE CONECT CAD 3 CAM CAB H6 CONECT CAB 3 CAD NAI H7 CONECT NAI 2 CAB CAC CONECT CAC 3 NAI CAE H8 CONECT CAE 3 CAM CAC H9 CONECT H1 1 CAF CONECT H2 1 NAJ CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 NAK CONECT H6 1 CAD CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAH END HET 0SY 27 HETNAM 0SY 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]py HETNAM 2 0SY ridin-4-one FORMUL 0SY C12 H11 N3 O1 RESIDUE 0SZ 37 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAD CAQ CONECT OAD 1 CAP CONECT CAQ 3 CAP CAL CAH CONECT CAL 3 CAQ CAT H2 CONECT CAH 3 CAQ CAG H3 CONECT CAG 3 CAH CAK H4 CONECT CAK 3 CAG CAT H5 CONECT CAT 3 CAL CAK SAV CONECT SAV 4 CAT OAB OAC NAU CONECT OAB 1 SAV CONECT OAC 1 SAV CONECT NAU 3 SAV CAN CAO CONECT CAN 4 NAU CAM H6 H7 CONECT CAM 4 CAN CAR H8 H9 CONECT CAR 3 CAM CAI CAS CONECT CAI 3 CAR CAE H10 CONECT CAE 3 CAI CAF H11 CONECT CAF 3 CAE CAJ H12 CONECT CAJ 3 CAF CAS H13 CONECT CAS 3 CAR CAJ CAO CONECT CAO 4 NAU CAS H14 H15 CONECT H1 1 OAA CONECT H2 1 CAL CONECT H3 1 CAH CONECT H4 1 CAG CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAI CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAJ CONECT H14 1 CAO CONECT H15 1 CAO END HET 0SZ 37 HETNAM 0SZ 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid FORMUL 0SZ C16 H15 N1 O4 S1 RESIDUE 0T0 41 CONECT CAN 4 CAM NAV H1 H2 CONECT CAM 4 CAN CAT H3 H4 CONECT CAT 3 CAM CAJ CAU CONECT CAJ 3 CAT CAE H5 CONECT CAE 3 CAJ CAF H6 CONECT CAF 3 CAE CAK H7 CONECT CAK 3 CAF CAU H8 CONECT CAU 3 CAT CAK CAO CONECT CAO 4 CAU NAV H9 H10 CONECT NAV 3 CAN CAO SAW CONECT SAW 4 NAV OAC OAD CAS CONECT OAC 1 SAW CONECT OAD 1 SAW CONECT CAS 3 SAW CAL CAI CONECT CAL 3 CAS CAR H11 CONECT CAI 3 CAS CAG H12 CONECT CAG 3 CAI CAH H13 CONECT CAH 3 CAG CAR H14 CONECT CAR 3 CAL CAH CAQ CONECT CAQ 3 CAR OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ CAA H15 CONECT CAA 4 NAP H16 H17 H18 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAJ CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAK CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAH CONECT H15 1 NAP CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 0T0 41 HETNAM 0T0 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylben HETNAM 2 0T0 zamide FORMUL 0T0 C17 H18 N2 O3 S1 RESIDUE 0T1 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5M N9A CONECT C5M 3 C4A C6A N7A CONECT C6A 3 N1A C5M N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5M C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 1 P3B CONECT O9A 2 P3B H10 CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A H14 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H15 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P C1P H34 H35 CONECT C1P 4 C2P H36 H37 H38 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A xxCONECT H10 1 O9A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B xxCONECT H14 1 O2A xxCONECT H15 1 O4A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 C1P CONECT H37 1 C1P CONECT H38 1 C1P END HET 0T1 86 HETSYN 0T1 DETHIACOENZYME A HETNAM 0T1 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0T1 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0T1 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0T1 idene-3-(propylamino)propyl]amino]butyl] hydrogen phosp HETNAM 5 0T1 hate FORMUL 0T1 C22 H38 N7 O16 P3 RESIDUE 0T3 30 CONECT C01 4 C02 C09 H1 H2 CONECT C02 4 C01 C03 H3 H4 CONECT C03 4 C02 N04 C10 H5 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 N06 H6 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H7 CONECT C08 3 N04 C07 C09 CONECT C09 4 C01 C08 H8 H9 CONECT C10 3 C03 C11 C15 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H12 CONECT C15 3 C10 C14 H13 CONECT C16 2 C13 N17 CONECT N17 1 C16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C05 CONECT H7 1 C07 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C15 END HET 0T3 30 HETSYN 0T3 fadrozole HETNAM 0T3 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]be HETNAM 2 0T3 nzonitrile FORMUL 0T3 C14 H13 N3 RESIDUE 0T4 38 CONECT O15 1 C14 CONECT C14 3 O15 C4 N13 CONECT C4 3 C14 C5 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 F29 F27 F28 CONECT F29 1 C7 CONECT F27 1 C7 CONECT F28 1 C7 CONECT C1 3 C6 C2 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N8 CONECT N8 3 C2 O10 H141 CONECT O10 2 N8 H151 CONECT N13 3 C14 C12 H6 CONECT C12 4 N13 C13 C20 H7 CONECT C13 4 C12 H8 H9 H10 CONECT C20 3 C12 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C20 C24 H15 CONECT H1 1 C5 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H6 1 N13 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H141 1 N8 CONECT H151 1 O10 END HET 0T4 38 HETNAM 0T4 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromet HETNAM 2 0T4 hyl)benzamide FORMUL 0T4 C16 H15 F3 N2 O2 RESIDUE 0T5 37 CONECT O38 1 N8 CONECT N8 3 O38 O10 C2 CONECT O10 1 N8 CONECT C2 3 N8 C1 C3 CONECT C1 3 C2 C6 H11 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 F28 F27 F29 CONECT F28 1 C7 CONECT F27 1 C7 CONECT F29 1 C7 CONECT C5 3 C6 C4 H51 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 C14 CONECT C14 3 C4 O15 N13 CONECT O15 1 C14 CONECT N13 3 C14 C12 H131 CONECT C12 4 N13 C13 C20 H121 CONECT C13 4 C12 H132 H134 H133 CONECT C20 3 C12 C25 C21 CONECT C25 3 C20 C24 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C24 C22 H231 CONECT C22 3 C23 C21 H221 CONECT C21 3 C20 C22 H211 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H31 1 C3 CONECT H131 1 N13 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H134 1 C13 CONECT H133 1 C13 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H231 1 C23 CONECT H221 1 C22 CONECT H211 1 C21 END HET 0T5 37 HETNAM 0T5 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benza HETNAM 2 0T5 mide FORMUL 0T5 C16 H13 F3 N2 O3 RESIDUE 0T6 40 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 N2 CONECT N2 2 N1 C4 CONECT C4 3 N2 C5 C16 CONECT C5 3 C4 N3 C13 CONECT N3 3 C3 C5 C6 CONECT C6 3 N3 N4 C7 CONECT N4 2 C2 C6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 CL1 CONECT CL1 1 C12 CONECT C13 3 C5 C14 H8 CONECT C14 3 C13 C15 O2 CONECT C15 3 C14 C16 H9 CONECT C16 3 C4 C15 O1 CONECT O1 2 C16 C17 CONECT C17 4 O1 H10 H11 H12 CONECT O2 2 C14 C18 CONECT C18 4 O2 H13 H14 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 END HET 0T6 40 HETNAM 0T6 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c] HETNAM 2 0T6 [1,2,4]benzotriazine FORMUL 0T6 C18 H15 Cl1 N4 O2 RESIDUE 0T7 54 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 3 C3 N1 N2 CONECT N1 2 C4 C5 CONECT C5 3 N1 C6 C25 CONECT C6 3 C5 N2 C13 CONECT N2 3 C4 C6 C7 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O1 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 N3 CONECT N3 2 C12 C13 CONECT C13 3 C6 N3 C14 CONECT C14 4 C13 H11 H12 H13 CONECT O1 2 C10 C15 CONECT C15 4 O1 C16 H14 H15 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 N4 CONECT N4 2 C16 C24 CONECT C25 4 C5 H22 H23 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 END HET 0T7 54 HETNAM 0T7 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1 HETNAM 2 0T7 ,5-a]quinoxaline FORMUL 0T7 C25 H24 N4 O1 RESIDUE 0T8 66 CONECT N1 2 C5 C1 CONECT N3 2 C5 C3 CONECT C4 3 N4 O1 C2 CONECT C5 3 N1 N3 N5 CONECT C6 4 C7 C8 N2 H6 CONECT C7 4 C6 C11 H7 H7A CONECT C8 4 C6 C12 H8 H8A CONECT C10 4 N5 C14 H10 H10A CONECT C13 4 C15 C9 H13 H13A CONECT C15 4 C13 N6 H15 H15A CONECT C20 3 C24 O25 N6 CONECT C21 4 C26 N6 H21 H21A CONECT C22 3 N7 C18 H22 CONECT C24 4 C20 C26 H24 H24A CONECT C26 4 C21 C24 H26 H26A CONECT O25 1 C20 CONECT N6 3 C15 C20 C21 CONECT C9 4 C13 N4 H9 H9A CONECT N4 3 C4 C9 HN4 CONECT O1 1 C4 CONECT C2 3 C4 C1 C3 CONECT C1 3 N1 C2 N2 CONECT N2 3 C6 C1 HN2 CONECT C12 4 C8 C11 H12 H12A CONECT C11 4 C7 C12 H11 H11A CONECT C3 3 N3 C2 H3 CONECT N5 3 C5 C10 HN5 CONECT C14 4 C10 C16 H14 H14A CONECT C16 3 C14 C19 C18 CONECT C19 3 C16 C23 H19 CONECT C23 3 C19 N7 H23 CONECT N7 2 C22 C23 CONECT C18 3 C22 C16 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H18 1 C18 END HET 0T8 66 HETNAM 0T8 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl] HETNAM 2 0T8 -2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxami HETNAM 3 0T8 de FORMUL 0T8 C24 H33 N7 O2 RESIDUE 0T9 75 CONECT C2 4 C6 C1 H1 H2 CONECT C4 3 C5 C3 C11 CONECT C5 4 C4 C6 C8 C7 CONECT C6 4 C2 C5 H3 H4 CONECT C8 4 C5 C12 C9 H5 CONECT C16 4 C14 H6 H7 H8 CONECT C14 4 C16 C13 C15 C17 CONECT C13 4 C14 C12 H9 H10 CONECT C12 4 C8 C13 H11 H12 CONECT C7 4 C5 H13 H14 H15 CONECT C1 4 C2 O1 C3 H16 CONECT O1 2 C1 H17 CONECT C3 4 C4 C1 H18 H19 CONECT C11 3 C4 C10 H20 CONECT C10 4 C11 C9 H21 H22 CONECT C9 4 C8 C10 C15 H23 CONECT C15 4 C14 C9 C21 H24 CONECT C21 4 C15 C18 H25 H26 CONECT C18 3 C21 O2 C17 CONECT O2 1 C18 CONECT C17 4 C14 C18 C19 H27 CONECT C19 4 C17 C22 C20 H28 CONECT C22 4 C19 H29 H30 H31 CONECT C20 3 C19 O3 C23 CONECT O3 1 C20 CONECT C23 4 C20 C24 H32 H33 CONECT C24 4 C23 C25 H34 H35 CONECT C25 4 C24 C27 C26 H36 CONECT C27 4 C25 H37 H38 H39 CONECT C26 4 C25 C28 H40 H41 CONECT C28 4 C26 H42 H43 H44 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C1 CONECT H17 1 O1 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C11 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C9 CONECT H24 1 C15 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C17 CONECT H28 1 C19 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 C25 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 C28 END HET 0T9 75 HETNAM 0T9 (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17 HETNAM 2 0T9 -[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11 HETNAM 3 0T9 ,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenant HETNAM 4 0T9 hren-16-one FORMUL 0T9 C28 H44 O3 RESIDUE 0TA 41 CONECT N1 3 C2 H5 H4 CONECT N3 3 C4 C9 C3 CONECT C4 4 N3 C5 C8 H6 CONECT C5 4 C4 C6 H8 H7 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H12 H11 CONECT C8 4 C4 C7 H13 H14 CONECT C10 3 C13 C9 C11 CONECT C13 3 C10 C15 C14 CONECT C15 3 C13 N5 H17 CONECT O 1 C9 CONECT C9 3 N3 C10 O CONECT N5 3 C15 N4 H CONECT N4 2 N5 C14 CONECT C14 3 C13 N4 H16 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C1 C3 CONECT C1 3 C12 C N CONECT C 4 C1 H2 H1 H3 CONECT C3 3 N3 C12 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N CONECT N 2 C1 C2 CONECT H5 1 N1 CONECT H4 1 N1 CONECT H6 1 C4 CONECT H8 1 C5 CONECT H7 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C7 CONECT H11 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H17 1 C15 CONECT H 1 N5 CONECT H16 1 C14 CONECT H15 1 C11 CONECT H2 1 C CONECT H1 1 C CONECT H3 1 C END HET 0TA 41 HETNAM 0TA 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrid HETNAM 2 0TA o[2,3-d]pyrimidin-7(8H)-one FORMUL 0TA C16 H18 N6 O1 RESIDUE 0TB 46 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 C8 CONECT C8 4 C6 H1 H2 H3 CONECT C13 3 C15 C11 C12 CONECT C15 3 C13 C20 C16 CONECT C17 3 C16 C18 F27 CONECT C20 3 C15 N19 H4 CONECT C22 4 O21 H5 H6 H7 CONECT C24 4 C23 C25 H8 H9 CONECT C26 4 N10 C25 H10 H11 CONECT C2 3 N1 N3 N7 CONECT N7 3 C2 H12 H13 CONECT N9 3 C4 N10 C12 CONECT N10 3 C26 N9 C23 CONECT C11 3 C5 C13 H14 CONECT C12 3 C13 N9 O14 CONECT O14 1 C12 CONECT C16 3 C15 C17 H15 CONECT C18 3 C17 N19 O21 CONECT N19 2 C20 C18 CONECT O21 2 C22 C18 CONECT C23 4 C24 N10 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT F27 1 C17 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C20 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H14 1 C11 CONECT H15 1 C16 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 END HET 0TB 46 HETNAM 0TB 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-( HETNAM 2 0TB pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 0TB C18 H19 F1 N6 O2 RESIDUE 0TD 20 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CSB 4 SB H3 H5 H8 CONECT SB 2 CSB CB CONECT CB 4 CA SB CG H6 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG H7 CONECT OD1 1 CG CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 OD2 CONECT OXT 2 C H9 CONECT H3 1 CSB CONECT H5 1 CSB CONECT H8 1 CSB CONECT H9 1 OXT END HET 0TD 20 HETNAM 0TD (3S)-3-(methylsulfanyl)-L-aspartic acid FORMUL 0TD C5 H9 N1 O4 S1 RESIDUE 0TE 32 CONECT CL1 1 CU1 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 CU1 CONECT S1 2 C12 CU1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C7 C11 CONECT S2 2 C12 C13 CONECT C3 3 C2 C4 H3 CONECT N3 3 N4 C6 CU1 CONECT C4 3 C3 C5 H4 CONECT N4 2 N3 C12 CONECT C5 3 N1 C4 C6 CONECT C6 3 N3 C5 C7 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 N2 C10 H8 CONECT C12 3 S1 S2 N4 CONECT C13 4 S2 H9 H10 H11 CONECT CU1 4 CL1 N1 S1 N3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 END HET 0TE 32 HETNAM 0TE chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl HETNAM 2 0TE (pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydra HETNAM 3 0TE zonate}copper FORMUL 0TE C13 H11 Cl1 Cu1 N4 S2 RESIDUE 0TF 42 CONECT O18 1 C11 CONECT C11 3 O18 C12 N6 CONECT C12 4 C11 C14 N13 H1 CONECT C14 4 C12 C15 H2 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 4 C15 N17 H6 H7 CONECT N17 3 C16 H8 H9 CONECT N13 3 C12 H11 H12 CONECT N6 3 C11 C5 H14 CONECT C5 4 N6 C4 H15 H16 CONECT C4 4 C5 C3 H17 H18 CONECT C3 4 C4 C2 H19 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N7 C8 H23 CONECT N7 3 C1 H24 H25 CONECT C8 3 C1 O10 O9 CONECT O10 2 C8 H27 CONECT O9 1 C8 CONECT H1 1 C12 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H11 1 N13 CONECT H12 1 N13 CONECT H14 1 N6 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 N7 CONECT H25 1 N7 CONECT H27 1 O10 END HET 0TF 42 HETNAM 0TF N~6~-D-ornithyl-L-lysine FORMUL 0TF C11 H24 N4 O3 RESIDUE 0TH 29 CONECT C15 3 O1 C5 OXT CONECT O1 1 C15 CONECT C1 4 O2 C5 C3 H1 CONECT O2 2 C1 HO2 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 H71 H72 H73 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT OXT 2 C15 HXT CONECT HXT 1 OXT END HET 0TH 29 HETNAM 0TH N-(propylsulfonyl)-D-threonine FORMUL 0TH C7 H15 N1 O5 S1 RESIDUE 0TJ 39 CONECT BR1 1 CAM CONECT CAM 3 BR1 CAK CAO CONECT CAK 3 CAM BR2 CAL CONECT BR2 1 CAK CONECT CAL 3 CAK BR3 CAN CONECT BR3 1 CAL CONECT CAN 3 CAL BR4 CAP CONECT BR4 1 CAN CONECT CAP 3 CAN CAO N CONECT CAO 3 CAM CAP NAI CONECT NAI 2 CAO CAG CONECT CAG 3 NAI N H1 CONECT N 3 CAP CAG CA CONECT CA 4 N C H2 H3 CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C H4 C1 CONECT H1 1 CAG CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 NAA CONECT C1 4 NAA C2 H5 H6 CONECT C2 4 C1 C3 H7 H8 CONECT C3 4 C2 C4 H9 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 H13 H14 C6 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT C6 3 C5 O1 H15 CONECT O1 1 C6 CONECT H15 1 C6 END HET 0TJ 39 HETNAM 0TJ N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1- HETNAM 2 0TJ yl)acetamide FORMUL 0TJ C15 H15 Br4 N3 O2 RESIDUE 0TK 26 CONECT C1 4 C2 C8 N7 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT O12 2 P11 H6 CONECT P11 4 O12 O13 O14 O10 CONECT O13 2 P11 H7 CONECT O14 1 P11 CONECT O10 2 P11 C8 CONECT C8 3 C1 O10 O9 CONECT O9 1 C8 CONECT N7 3 C1 H8 H9 CONECT C4 4 C3 N5 H11 H12 CONECT N5 3 C4 H13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O12 CONECT H7 1 O13 CONECT H8 1 N7 CONECT H9 1 N7 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N5 CONECT H14 1 N5 END HET 0TK 26 HETSYN 0TK phosphorylated D-ornithine HETNAM 0TK (2R)-2,5-diaminopentanoyl dihydrogen phosphate FORMUL 0TK C5 H13 N2 O5 P1 RESIDUE 0TM 47 CONECT C14 4 O1 H1 H2 H3 CONECT O1 2 C14 C5 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 O2 C1 CONECT O2 2 C6 C17 CONECT C17 4 O2 H5 H6 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 CL C3 CONECT CL 1 C2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 N1 C9 CONECT N1 2 C7 C8 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 C11 CONECT C13 2 C12 N4 CONECT N4 1 C13 CONECT C11 3 C12 N3 H9 CONECT N3 3 C11 C10 H10 CONECT C10 3 C9 N3 N2 CONECT N2 2 C10 C8 CONECT C8 3 N1 N2 S CONECT S 2 C8 C15 CONECT C15 4 S C16 H11 H12 CONECT C16 3 C15 O3 N5 CONECT O3 1 C16 CONECT N5 3 C16 C18 C19 CONECT C18 4 N5 H13 H14 H15 CONECT C19 4 N5 H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C4 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C1 CONECT H9 1 C11 CONECT H10 1 N3 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 END HET 0TM 47 HETNAM 0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo HETNAM 2 0TM [2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide FORMUL 0TM C19 H18 Cl1 N5 O3 S1 RESIDUE 0TN 77 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H1 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H2 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H3 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H4 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT C11 3 C9 C12 H5 CONECT C12 3 N1 C11 H6 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H7 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C14 C17 H10 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H11 CONECT C21 3 C20 C41 H12 CONECT C22 3 C19 C23 C41 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 C42 CONECT C26 3 N8 C19 C25 CONECT C27 3 C28 C42 H15 CONECT C28 3 N8 C27 H16 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H17 CONECT C31 3 C30 C43 H18 CONECT C32 3 C29 C33 C43 CONECT C33 3 C32 C34 H19 CONECT C34 3 C33 C35 H20 CONECT C35 3 C34 C36 C44 CONECT C36 3 N12 C29 C35 CONECT C37 3 C38 C44 H21 CONECT C38 3 N12 C37 H22 CONECT C41 3 C21 C22 H23 CONECT C42 3 C25 C27 H24 CONECT C43 3 C31 C32 H25 CONECT C44 3 C35 C37 H26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C37 CONECT H22 1 C38 CONECT H23 1 C41 CONECT H24 1 C42 CONECT H25 1 C43 CONECT H26 1 C44 END HET 0TN 77 HETNAM 0TN Delta-Ru(phen)2(dppz) complex FORMUL 0TN C42 H26 N8 Ru1 RESIDUE 0TO 36 CONECT C21 3 C20 C19 H1 CONECT C20 3 C21 CL C18 CONECT CL 1 C20 CONECT C18 3 C20 C7 H2 CONECT C19 3 C21 C17 H3 CONECT C17 3 C19 C7 H4 CONECT C7 3 C18 C17 N6 CONECT N6 3 C7 C4 H5 CONECT C4 3 N6 N5 C2 CONECT N5 2 C4 C8 CONECT C8 3 N5 N9 H6 CONECT N9 2 C8 C1 CONECT C2 3 C4 C1 C3 CONECT C1 3 N9 C2 C15 CONECT C3 3 C2 C10 H7 CONECT C10 3 C3 O11 C12 CONECT O11 2 C10 C14 CONECT C14 4 O11 H8 H9 H10 CONECT C12 3 C10 C15 O13 CONECT C15 3 C1 C12 H11 CONECT O13 2 C12 C16 CONECT C16 4 O13 H12 H13 H14 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C17 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C3 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 END HET 0TO 36 HETNAM 0TO N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine FORMUL 0TO C16 H14 Cl1 N3 O2 RESIDUE 0TP 46 CONECT C1 4 O1 C6 H1 H1A CONECT N1 2 C10 C13 CONECT O1 2 C1 C3 CONECT S1 2 C9 C14 CONECT C2 3 C16 C17 H2 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C12 CONECT C3 4 O1 C4 H3 H3A CONECT N3 3 C12 C15 HN3 CONECT C4 4 C3 N4 H4 H4A CONECT N4 3 C4 C6 C18 CONECT C5 3 C18 C19 H5 CONECT C6 4 C1 N4 H6 H6A CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 N2 C8 CONECT C11 3 C9 C12 C13 CONECT C12 3 O2 N3 C11 CONECT C13 3 N1 C11 H13 CONECT C14 3 S1 C7 C16 CONECT C15 4 N3 H15 H15A H15B CONECT C16 3 C2 C14 C19 CONECT C17 3 C2 C18 H17 CONECT C18 3 N4 C5 C17 CONECT C19 3 C5 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET 0TP 46 HETNAM 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2 HETNAM 2 0TP -c]pyridine-7-carboxamide FORMUL 0TP C19 H20 N4 O2 S1 RESIDUE 0TQ 87 CONECT O8 1 C34 CONECT C34 3 O8 N3 C35 CONECT N3 3 C34 C31 H1 CONECT C35 3 C34 C36 C32 CONECT C36 3 C35 C37 N4 CONECT C37 4 C36 H2 H3 H4 CONECT N4 3 C36 C38 H5 CONECT C38 4 N4 H6 H7 H8 CONECT C32 3 C35 C31 C33 CONECT C31 3 N3 C32 C30 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C33 3 C32 C28 H11 CONECT C28 3 C29 C33 S1 CONECT S1 4 C28 O4 O5 N2 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N2 3 S1 C15 C14 CONECT C15 4 N2 C16 H12 H13 CONECT C16 4 C15 C24 C23 H14 CONECT C24 4 C16 H15 H16 H17 CONECT C23 4 C16 H18 H19 H20 CONECT C14 4 N2 C6 H21 H22 CONECT C6 4 C14 O3 C5 H23 CONECT O3 2 C6 H24 CONECT C5 4 C6 C7 N1 H25 CONECT C7 4 C5 C8 H26 H27 CONECT C8 3 C7 C10 C9 CONECT C10 3 C8 C12 H28 CONECT C12 3 C10 C13 H29 CONECT C13 3 C12 C11 H30 CONECT C11 3 C13 C9 H31 CONECT C9 3 C8 C11 H32 CONECT N1 3 C5 C3 H33 CONECT C3 3 N1 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 C4 CONECT C4 4 O1 C2 C1 H34 CONECT C2 4 C4 C26 C25 H35 CONECT C26 4 C2 C27 H36 H37 CONECT C27 4 C26 O7 H38 H39 CONECT O7 2 C27 C25 CONECT C25 4 C2 O7 O6 H40 CONECT O6 2 C25 C1 CONECT C1 4 C4 O6 H41 H42 CONECT H1 1 N3 CONECT H2 1 C37 CONECT H3 1 C37 CONECT H4 1 C37 CONECT H5 1 N4 CONECT H6 1 C38 CONECT H7 1 C38 CONECT H8 1 C38 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C33 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C6 CONECT H24 1 O3 CONECT H25 1 C5 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C10 CONECT H29 1 C12 CONECT H30 1 C13 CONECT H31 1 C11 CONECT H32 1 C9 CONECT H33 1 N1 CONECT H34 1 C4 CONECT H35 1 C2 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C25 CONECT H41 1 C1 CONECT H42 1 C1 END HET 0TQ 87 HETNAM 0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3- HETNAM 2 0TQ hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2 HETNAM 3 0TQ ,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino HETNAM 4 0TQ ]-1-phenylbutan-2-yl}carbamate FORMUL 0TQ C32 H42 N4 O8 S1 RESIDUE 0TR 15 CONECT CA1 3 OA1 CA2 CA6 CONECT OA1 1 CA1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 CB3 HA3 CONECT CB3 3 CA3 CAE HB3 CONECT CA5 3 CA6 CAE HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CAE 3 CB3 CA5 HAE CONECT HA6 1 CA6 CONECT HA2 1 OA2 CONECT HAE 1 CAE CONECT HA5 1 CA5 CONECT HA3 1 CA3 CONECT HB3 1 CB3 END HET 0TR 15 HETSYN 0TR TROPOLONE HETNAM 0TR 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE FORMUL 0TR C7 H6 O2 RESIDUE 0TS 108 CONECT C1A 4 C2A O5A S1A H1 CONECT C2A 4 C1A C3A O2A H2 CONECT C3A 4 C2A C4A O3A H3 CONECT C4A 4 C3A C5A O4A H4 CONECT C5A 4 C4A C6A O5A H5 CONECT C6A 4 C5A O6A H6 H7 CONECT O2A 2 C2A H8 CONECT O3A 2 C3A H9 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H10 CONECT C1B 4 O4A C2B O5B H11 CONECT C2B 4 C1B C3B O2B H12 CONECT C3B 4 C2B C4B O3B H13 CONECT C4B 4 C3B C5B S4B H14 CONECT C5B 4 C4B C6B O5B H15 CONECT C6B 4 C5B O6B H16 H17 CONECT O2B 2 C2B H18 CONECT O3B 2 C3B H19 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H20 CONECT C1C 4 C2C O5C S4B H21 CONECT C2C 4 C1C C3C O2C H22 CONECT C3C 4 C2C C4C O3C H23 CONECT C4C 4 C3C C5C O4C H24 CONECT C5C 4 C4C C6C O5C H25 CONECT C6C 4 C5C O6C H26 H27 CONECT O2C 2 C2C H28 CONECT O3C 2 C3C H29 CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C H30 CONECT C1D 4 O4C C2D O5D H31 CONECT C2D 4 C1D C3D O2D H32 CONECT C3D 4 C2D C4D O3D H33 CONECT C4D 4 C3D C5D S4D H34 CONECT C5D 4 C4D C6D O5D H35 CONECT C6D 4 C5D O6D H36 H37 CONECT O2D 2 C2D H38 CONECT O3D 2 C3D H39 CONECT O5D 2 C1D C5D CONECT O6D 2 C6D H40 CONECT O4E 2 C4E H41 CONECT C4E 4 O4E C5E C3E H42 CONECT C5E 4 C4E O5E C6E H43 CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H44 H45 CONECT O6E 2 C6E H46 CONECT C3E 4 C4E O3E C2E H47 CONECT O3E 2 C3E H48 CONECT C2E 4 C3E O2E C1E H49 CONECT O2E 2 C2E H50 CONECT C1E 4 O5E C2E S4D H51 CONECT S4B 2 C4B C1C CONECT S4D 2 C4D C1E CONECT S1A 2 C1A H52 CONECT H1 1 C1A CONECT H2 1 C2A CONECT H3 1 C3A CONECT H4 1 C4A CONECT H5 1 C5A CONECT H6 1 C6A CONECT H7 1 C6A CONECT H8 1 O2A CONECT H9 1 O3A CONECT H10 1 O6A CONECT H11 1 C1B CONECT H12 1 C2B CONECT H13 1 C3B CONECT H14 1 C4B CONECT H15 1 C5B CONECT H16 1 C6B CONECT H17 1 C6B CONECT H18 1 O2B CONECT H19 1 O3B CONECT H20 1 O6B CONECT H21 1 C1C CONECT H22 1 C2C CONECT H23 1 C3C CONECT H24 1 C4C CONECT H25 1 C5C CONECT H26 1 C6C CONECT H27 1 C6C CONECT H28 1 O2C CONECT H29 1 O3C CONECT H30 1 O6C CONECT H31 1 C1D CONECT H32 1 C2D CONECT H33 1 C3D CONECT H34 1 C4D CONECT H35 1 C5D CONECT H36 1 C6D CONECT H37 1 C6D CONECT H38 1 O2D CONECT H39 1 O3D CONECT H40 1 O6D CONECT H41 1 O4E CONECT H42 1 C4E CONECT H43 1 C5E CONECT H44 1 C6E CONECT H45 1 C6E CONECT H46 1 O6E CONECT H47 1 C3E CONECT H48 1 O3E CONECT H49 1 C2E CONECT H50 1 O2E CONECT H51 1 C1E CONECT H52 1 S1A END HET 0TS 108 HETSYN 0TS hemithiocellodextrin HETNAM 0TS beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranos HETNAM 2 0TS yl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-gl HETNAM 3 0TS ucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose FORMUL 0TS C30 H52 O23 S3 RESIDUE 0TT 62 CONECT O8 2 C6 H1 CONECT C6 4 O8 C5 H2 H3 CONECT C5 4 C6 O7 C4 H4 CONECT O7 2 C5 C2 CONECT C4 4 C5 O9 C3 H5 CONECT O9 2 C4 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 O7 C3 N3 H9 CONECT N3 3 C2 CJ CK CONECT CJ 4 N3 CI H10 H11 CONECT CK 3 N3 O5 N4 CONECT O5 1 CK CONECT N4 3 CK CL H12 CONECT CL 3 N4 O6 CI CONECT O6 1 CL CONECT CI 4 CJ CL C1 CH CONECT C1 4 CI H13 H14 H15 CONECT CH 4 CI CF H16 H17 CONECT CF 3 CH CE CG CONECT CE 3 CF N1 H18 CONECT CG 3 CF O4 N2 CONECT O4 1 CG CONECT N2 3 CG CB H19 CONECT CB 3 N2 O3 N1 CONECT O3 1 CB CONECT N1 3 CE CB CD CONECT CD 4 N1 OB CM H20 CONECT OB 2 CD C9 CONECT CM 4 CD CA H21 H22 CONECT CA 4 CM O1 C9 H23 CONECT O1 2 CA H24 CONECT C9 4 OB CA C8 H25 CONECT C8 4 C9 OA H26 H27 CONECT OA 2 C8 H28 CONECT H1 1 O8 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O9 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 CJ CONECT H11 1 CJ CONECT H12 1 N4 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 CH CONECT H17 1 CH CONECT H18 1 CE CONECT H19 1 N2 CONECT H20 1 CD CONECT H21 1 CM CONECT H22 1 CM CONECT H23 1 CA CONECT H24 1 O1 CONECT H25 1 C9 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 OA END HET 0TT 62 HETNAM 0TT 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl] HETNAM 2 0TT -5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-ox HETNAM 3 0TT olan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan HETNAM 4 0TT -5-yl]methyl]pyrimidine-2,4-dione FORMUL 0TT C20 H28 N4 O10 RESIDUE 0TX 48 CONECT CL 1 C7 CONECT N1 2 C1 C9 CONECT C1 3 N1 C2 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 CL C6 C8 CONECT C8 3 C7 C9 H81 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 HN21 CONECT C10 4 N2 C11 C18 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H132 H131 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 H142 H141 CONECT C15 4 C14 H151 H153 H152 CONECT C16 4 N3 C17 H162 H161 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C10 H182 H181 H183 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT HN21 1 N2 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H183 1 C18 END HET 0TX 48 HETNAM 0TX (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpent HETNAM 2 0TX ane-1,4-diamine FORMUL 0TX C18 H26 Cl1 N3 RESIDUE 0TZ 36 CONECT N8 3 N9 C11 H1 CONECT N9 2 N8 C12 CONECT C12 3 N9 C13 H2 CONECT C13 3 C12 C11 H3 CONECT C11 3 N8 C13 N7 CONECT N7 3 C11 C6 H4 CONECT C6 3 N7 N6 C4 CONECT N6 2 C6 C5 CONECT C5 3 N6 C10 N5 CONECT C10 3 C5 C9 H5 CONECT C9 3 C10 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 N5 H8 CONECT N5 3 C5 C7 C4 CONECT C4 3 C6 N5 C3 CONECT C3 3 C4 N3 N1 CONECT N3 2 C3 C2 CONECT N1 2 C3 C1 CONECT C1 3 N1 C14 N2 CONECT C14 4 C1 H9 H10 H11 CONECT N2 2 C1 C2 CONECT C2 3 N3 N2 N4 CONECT N4 3 C2 H12 H13 CONECT H1 1 N8 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 N7 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N4 CONECT H13 1 N4 END HET 0TZ 36 HETNAM 0TZ 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5 HETNAM 2 0TZ -yl)imidazo[1,2-a]pyridin-2-amine FORMUL 0TZ C14 H13 N9 RESIDUE 0U 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0U 34 HETNAM 0U L-URIDINE-5'-MONOPHOSPHATE FORMUL 0U C9 H13 N2 O9 P1 RESIDUE 0U0 44 CONECT C15 3 N10 C14 H1 CONECT N10 2 C15 C16 CONECT C16 3 N10 C17 H2 CONECT C17 3 C16 N11 H3 CONECT N11 2 C17 C14 CONECT C14 3 C15 N11 N7 CONECT N7 3 C14 C9 H4 CONECT C9 3 N7 C8 N5 CONECT C8 3 C9 C7 H5 CONECT N5 2 C9 C10 CONECT C10 3 N5 C18 N6 CONECT C18 4 C10 H6 H7 H8 CONECT N6 2 C10 C7 CONECT C7 3 C8 N6 C5 CONECT C5 3 C7 N2 C6 CONECT N2 3 C5 N1 C3 CONECT N1 2 N2 C2 CONECT C2 3 N1 C1 H9 CONECT C1 3 C2 C4 H10 CONECT C4 3 C1 C3 H11 CONECT C3 3 N2 C4 N3 CONECT N3 2 C3 C6 CONECT C6 3 C5 N3 N4 CONECT N4 3 C6 C11 H12 CONECT C11 3 N4 C13 N8 CONECT C13 3 C11 C12 H13 CONECT C12 3 C13 N9 H14 CONECT N9 3 C12 N8 H15 CONECT N8 2 C11 N9 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C4 CONECT H12 1 N4 CONECT H13 1 C13 CONECT H14 1 C12 CONECT H15 1 N9 END HET 0U0 44 HETNAM 0U0 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H- HETNAM 2 0U0 pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine FORMUL 0U0 C18 H15 N11 RESIDUE 0U3 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O19 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C18 CONECT C9 4 C7 C12 H4 H5 CONECT C10 4 C7 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C9 H11 H12 H13 CONECT C13 3 C8 C14 H14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 O30 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C15 C18 H18 CONECT C18 3 C8 C17 H19 CONECT O19 2 C2 C20 CONECT O22 2 N23 H20 CONECT C20 4 O19 C21 H21 H22 CONECT C21 3 C20 N23 O24 CONECT N23 3 O22 C21 H23 CONECT O24 1 C21 CONECT C25 4 C26 C27 C28 C31 CONECT C26 4 C25 H24 H25 H26 CONECT C27 4 C25 H27 H28 H29 CONECT C28 4 C25 H30 H31 H32 CONECT C29 4 O30 C31 H33 H34 CONECT O30 2 C15 C29 CONECT C31 4 C25 C29 O32 H35 CONECT O32 2 C31 H36 CONECT C33 4 C3 H37 H38 H39 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 O22 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 N23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C31 CONECT H36 1 O32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET 0U3 72 HETNAM 0U3 N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl HETNAM 2 0U3 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta HETNAM 3 0U3 mide FORMUL 0U3 C27 H39 N1 O5 RESIDUE 0U4 106 CONECT CAV 3 CAP CBS H1 CONECT CAP 3 CAV CAK H2 CONECT CAK 3 CAP CAQ H3 CONECT CAQ 3 CAK CAW H4 CONECT CAW 3 CAQ CBS H5 CONECT CBS 3 CAV CAW CBU CONECT CBU 4 CBS CAA NBK H6 CONECT CAA 4 CBU H7 H8 H9 CONECT NBK 3 CBU CBM H10 CONECT CBM 3 NBK OAD CBQ CONECT OAD 1 CBM CONECT CBQ 3 CBM CAX CAY CONECT CAX 3 CBQ CBR H11 CONECT CAY 3 CBQ CBT H12 CONECT CBT 3 CAY NBY CAZ CONECT NBY 3 CBT CAB SCA CONECT CAB 4 NBY H13 H14 H15 CONECT SCA 4 NBY CAC OAG OAF CONECT CAC 4 SCA H16 H17 H18 CONECT OAG 1 SCA CONECT OAF 1 SCA CONECT CAZ 3 CBT CBR H19 CONECT CBR 3 CAX CAZ CBN CONECT CBN 3 CBR OAE NBL CONECT OAE 1 CBN CONECT NBL 3 CBN CBX H20 CONECT CBX 4 NBL CBH CBV H21 CONECT CBH 4 CBX CBO H22 H23 CONECT CBO 3 CBH CAR CAS CONECT CAR 3 CBO CAL H24 CONECT CAL 3 CAR CAI H25 CONECT CAI 3 CAL CAM H26 CONECT CAM 3 CAI CAS H27 CONECT CAS 3 CBO CAM H28 CONECT CBV 4 CBX OAH CBE H29 CONECT OAH 2 CBV H30 CONECT CBE 4 CBV NBJ H31 H32 CONECT NBJ 3 CBE CBA H33 CONECT CBA 4 NBJ CBB H35 H36 CONECT CBB 4 CBA CBW H37 H38 CONECT CBW 4 CBB CBD CBC H39 CONECT CBD 4 CBW CBG H40 H41 CONECT CBG 4 CBD NBZ H42 H43 CONECT CBC 4 CBW CBF H44 H45 CONECT CBF 4 CBC NBZ H46 H47 CONECT NBZ 3 CBG CBF CBI CONECT CBI 4 NBZ CBP H49 H50 CONECT CBP 3 CBI CAT CAU CONECT CAT 3 CBP CAN H51 CONECT CAN 3 CAT CAJ H52 CONECT CAJ 3 CAN CAO H53 CONECT CAO 3 CAJ CAU H54 CONECT CAU 3 CBP CAO H55 CONECT H1 1 CAV CONECT H2 1 CAP CONECT H3 1 CAK CONECT H4 1 CAQ CONECT H5 1 CAW CONECT H6 1 CBU CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NBK CONECT H11 1 CAX CONECT H12 1 CAY CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAC CONECT H19 1 CAZ CONECT H20 1 NBL CONECT H21 1 CBX CONECT H22 1 CBH CONECT H23 1 CBH CONECT H24 1 CAR CONECT H25 1 CAL CONECT H26 1 CAI CONECT H27 1 CAM CONECT H28 1 CAS CONECT H29 1 CBV CONECT H30 1 OAH CONECT H31 1 CBE CONECT H32 1 CBE CONECT H33 1 NBJ CONECT H35 1 CBA CONECT H36 1 CBA CONECT H37 1 CBB CONECT H38 1 CBB CONECT H39 1 CBW CONECT H40 1 CBD CONECT H41 1 CBD CONECT H42 1 CBG CONECT H43 1 CBG CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBF CONECT H47 1 CBF CONECT H49 1 CBI CONECT H50 1 CBI CONECT H51 1 CAT CONECT H52 1 CAN CONECT H53 1 CAJ CONECT H54 1 CAO CONECT H55 1 CAU END HET 0U4 106 HETNAM 0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3 HETNAM 2 0U4 -hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)a HETNAM 3 0U4 mino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide FORMUL 0U4 C42 H53 N5 O5 S1 RESIDUE 0U5 76 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H23 H23A H22 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 C38 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C32 C39 H38 H38A CONECT C39 4 C38 C40 H39 H36 CONECT C40 4 C39 H40 H40A H391 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H36 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H391 1 C40 CONECT H21 1 C21 CONECT H19 1 C19 END HET 0U5 76 HETNAM 0U5 (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]- HETNAM 2 0U5 2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl) HETNAM 3 0U5 phthalazin-2(1H)-yl]prop-2-en-1-one FORMUL 0U5 C31 H36 N6 O3 RESIDUE 0U6 73 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H23 H23A H33 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 C38 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C32 C39 H38 H38A CONECT C39 4 C38 H39 H39A H39B CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H33 1 C23 CONECT H19 1 C19 END HET 0U6 73 HETNAM 0U6 (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2 HETNAM 2 0U6 ,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)p HETNAM 3 0U6 hthalazin-2(1H)-yl]prop-2-en-1-one FORMUL 0U6 C30 H34 N6 O3 RESIDUE 0U7 30 CONECT C7 3 C8 S3 C12 CONECT C8 3 C7 C9 H1 CONECT O4 1 S3 CONECT O5 1 S3 CONECT S3 4 C7 O4 O5 F1 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H6 CONECT C13 3 C11 O14 N17 CONECT O14 2 C13 C15 CONECT C15 3 O14 N16 C19 CONECT N16 2 C15 N17 CONECT N17 2 C13 N16 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H7 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 C23 H8 CONECT C23 3 C22 C24 CL2 CONECT C24 3 C19 C23 H9 CONECT CL1 1 C21 CONECT CL2 1 C23 CONECT H1 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C20 CONECT H8 1 C22 CONECT H9 1 C24 CONECT F1 1 S3 END HET 0U7 30 HETNAM 0U7 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenes HETNAM 2 0U7 ulfonyl fluoride FORMUL 0U7 C14 H7 Cl2 F1 N2 O3 S1 RESIDUE 0U8 42 CONECT O1' 2 C1' H1 CONECT C1' 4 O1' C2' H2 H3 CONECT C2' 4 C1' O6 O5' C3' CONECT O6 2 C2' C6 CONECT C6 4 O6 C5 H4 H5 CONECT C5 4 C6 O5 C4 H6 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H7 H8 CONECT O1 2 C1 H9 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H10 H11 CONECT C5' 4 C6' O5' C4' H12 CONECT O5' 2 C2' C5' CONECT C4' 4 C5' O4' C3' H13 CONECT O4' 2 C4' H14 CONECT C3' 4 C2' C4' O3' H15 CONECT O3' 2 C3' H16 CONECT C3 4 C2 O3 C4 H17 CONECT O3 2 C3 H18 CONECT C4 4 C5 C3 O4 H19 CONECT O4 2 C4 H20 CONECT H1 1 O1' CONECT H2 1 C1' CONECT H3 1 C1' CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 O1 CONECT H10 1 C6' CONECT H11 1 C6' CONECT H12 1 C5' CONECT H13 1 C4' CONECT H14 1 O4' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 C4 CONECT H20 1 O4 END HET 0U8 42 HETNAM 0U8 (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8 HETNAM 2 0U8 ,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11 HETNAM 3 0U8 ,12-tetrol FORMUL 0U8 C12 H20 O10 RESIDUE 0U9 43 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C7 CONECT C6 3 C5 C12 H1 CONECT C7 3 C5 C8 C10 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT C10 3 C7 C11 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C6 C11 N13 CONECT N13 3 C12 C14 H4 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 O17 C18 C19 CONECT O17 2 C16 H5 CONECT C18 4 C16 H6 H7 H8 CONECT C19 4 C16 S20 H9 H10 CONECT S20 4 C19 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 S20 C24 C25 CONECT C24 3 C23 C29 H11 CONECT C25 3 C23 C26 H12 CONECT C26 3 C25 C27 H13 CONECT C27 3 C26 F28 C29 CONECT F28 1 C27 CONECT C29 3 C24 C27 H14 CONECT H1 1 C6 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N13 CONECT H5 1 O17 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C29 END HET 0U9 43 HETSYN 0U9 (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluoro HETSYN 2 0U9 phenyl)sulfonyl]-2-hydroxy-2-methylpropanamide HETNAM 0U9 S-bicalutamide FORMUL 0U9 C18 H14 F4 N2 O4 S1 RESIDUE 0UA 31 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT CL8 1 C7 CONECT C7 3 C2 C6 CL8 CONECT CL9 1 C3 CONECT C10 3 C5 O11 N14 CONECT O11 2 C10 C12 CONECT N14 2 C10 N13 CONECT N13 2 N14 C12 CONECT C12 3 O11 N13 C15 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C19 H6 CONECT C20 3 C15 C19 H7 CONECT C19 3 C18 C20 S21 CONECT S21 4 C19 O23 O22 F1 CONECT O23 1 S21 CONECT O22 1 S21 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C20 CONECT F1 1 S21 END HET 0UA 31 HETNAM 0UA 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-y HETNAM 2 0UA l]benzenesulfonyl fluoride FORMUL 0UA C14 H7 Cl2 F1 N2 O4 S1 RESIDUE 0UB 66 CONECT O6A 2 C6A H1 CONECT C6A 4 O6A C5A H2 H3 CONECT C5A 4 C6A O5A C4A H4 CONECT O5A 2 C5A C2A CONECT C2A 4 O5A C1A O2A C3A CONECT C1A 4 C2A O1A H5 H6 CONECT O1A 2 C1A H7 CONECT O2A 2 C2A C6 CONECT C6 4 O2A C5 H8 H9 CONECT C5 4 C6 O5 C4 H10 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 H13 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H14 H15 CONECT C5' 4 C6' O5' C4' H16 CONECT O5' 2 C5' C2' CONECT C2' 4 O5' O2' C1' C3' CONECT O2' 2 C2' H17 CONECT C1' 4 C2' O1' H18 H19 CONECT O1' 2 C1' H20 CONECT C3' 4 C2' O3' C4' H21 CONECT O3' 2 C3' H22 CONECT C4' 4 C5' C3' O4' H23 CONECT O4' 2 C4' H24 CONECT C3 4 C2 O3 C4 H25 CONECT O3 2 C3 H26 CONECT C4 4 C5 C3 O4 H27 CONECT O4 2 C4 H28 CONECT C3A 4 C2A O3A C4A H29 CONECT O3A 2 C3A H30 CONECT C4A 4 C5A C3A O4A H31 CONECT O4A 2 C4A H32 CONECT H1 1 O6A CONECT H2 1 C6A CONECT H3 1 C6A CONECT H4 1 C5A CONECT H5 1 C1A CONECT H6 1 C1A CONECT H7 1 O1A CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 C6' CONECT H15 1 C6' CONECT H16 1 C5' CONECT H17 1 O2' CONECT H18 1 C1' CONECT H19 1 C1' CONECT H20 1 O1' CONECT H21 1 C3' CONECT H22 1 O3' CONECT H23 1 C4' CONECT H24 1 O4' CONECT H25 1 C3 CONECT H26 1 O3 CONECT H27 1 C4 CONECT H28 1 O4 CONECT H29 1 C3A CONECT H30 1 O3A CONECT H31 1 C4A CONECT H32 1 O4A END HET 0UB 66 HETSYN 0UB Levantriose HETNAM 0UB beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2 HETNAM 2 0UB ->6)-beta-D-fructofuranose FORMUL 0UB C18 H32 O16 RESIDUE 0UC 31 CONECT CL8 1 C7 CONECT C7 3 CL8 C2 C6 CONECT C2 3 C7 O1 C3 CONECT O1 2 C2 H1 CONECT C3 3 C2 CL9 C4 CONECT CL9 1 C3 CONECT C4 3 C3 C5 H2 CONECT C6 3 C7 C5 H3 CONECT C5 3 C4 C6 C10 CONECT C10 3 C5 O11 N14 CONECT O11 2 C10 C12 CONECT N14 2 C10 N13 CONECT N13 2 N14 C12 CONECT C12 3 O11 N13 C15 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 BR1 CONECT C17 3 C16 C18 H4 CONECT C18 3 C17 C19 H5 CONECT C20 3 C15 C19 H6 CONECT C19 3 C18 C20 S21 CONECT S21 4 C19 O23 O22 F1 CONECT O23 1 S21 CONECT O22 1 S21 CONECT BR1 1 C16 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C20 CONECT F1 1 S21 END HET 0UC 31 HETNAM 0UC 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadi HETNAM 2 0UC azol-2-yl]benzenesulfonyl fluoride FORMUL 0UC C14 H6 Br1 Cl2 F1 N2 O4 S1 RESIDUE 0UE 85 CONECT O11 2 FE N11 CONECT O12 2 FE C11 CONECT O21 2 FE N21 CONECT O22 2 FE C21 CONECT O31 2 FE N31 CONECT O32 2 FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 H2 H3 CONECT C13 4 C12 C14 H4 H5 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 H6 CONECT C15 4 N12 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C17 4 C16 C18 H13 H14 CONECT C19 4 C18 N21 H15 H16 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 H18 H19 CONECT C23 4 C22 C24 H20 H21 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 H22 CONECT C25 4 N22 C26 H23 H24 CONECT C26 4 C25 C27 H25 H26 CONECT C27 4 C26 C28 H27 H28 CONECT C28 4 C27 C29 H29 H30 CONECT C29 4 C28 N31 H31 H32 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 H34 H35 H36 CONECT C39 4 N11 C40 H37 H38 CONECT C40 4 C39 C41 H39 H40 CONECT C41 4 C40 C42 H41 H42 CONECT C42 4 C41 C43 H43 H44 CONECT C43 4 C42 N44 H45 H46 CONECT N44 3 C43 H47 H48 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 N12 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 N22 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C39 CONECT H38 1 C39 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C42 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 N44 CONECT H48 1 N44 END HET 0UE 85 HETNAM 0UE Ferrioxamine B FORMUL 0UE C25 H45 Fe1 N6 O8 RESIDUE 0UF 70 CONECT O5 1 S1 CONECT S1 4 O5 O4 O6 C13 CONECT O4 1 S1 CONECT O6 2 S1 H38 CONECT C13 4 S1 C4 H1 H2 CONECT C4 4 C13 C1 H3 H4 CONECT C1 4 C4 N1 H5 H6 CONECT N1 3 C1 C8 C9 CONECT C8 3 N1 C17 C14 CONECT C17 3 C8 C23 H7 CONECT C23 3 C17 C26 H8 CONECT C26 3 C23 C20 H9 CONECT C20 3 C26 C14 H10 CONECT C14 3 C8 C20 O1 CONECT O1 2 C14 C9 CONECT C9 3 N1 O1 C18 CONECT C18 3 C9 C24 H11 CONECT C24 3 C18 C25 H13 CONECT C25 3 C24 C19 H15 CONECT C19 3 C25 C10 H17 CONECT C10 3 C19 C12 C11 CONECT C12 3 C10 O3 N3 CONECT O3 1 C12 CONECT C11 3 C10 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C2 C7 CONECT C2 4 N2 C5 H20 H21 CONECT C5 4 C2 C15 H22 H23 CONECT C15 4 C5 C21 H24 H25 CONECT C21 4 C15 H26 H27 H28 CONECT C7 3 N2 S2 N3 CONECT S2 1 C7 CONECT N3 3 C12 C7 C3 CONECT C3 4 N3 C6 H29 H30 CONECT C6 4 C3 C16 H31 H32 CONECT C16 4 C6 C22 H33 H34 CONECT C22 4 C16 H35 H36 H37 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C17 CONECT H8 1 C23 CONECT H9 1 C26 CONECT H10 1 C20 CONECT H11 1 C18 CONECT H13 1 C24 CONECT H15 1 C25 CONECT H17 1 C19 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C6 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 O6 END HET 0UF 70 HETNAM 0UF 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrah HETNAM 2 0UF ydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-ben HETNAM 3 0UF zoxazol-3(2H)-yl]propane-1-sulfonic acid FORMUL 0UF C26 H33 N3 O6 S2 RESIDUE 0UH 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT OP3 2 P H1 CONECT H1 1 OP3 END HET 0UH 37 HETNAM 0UH 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate) FORMUL 0UH C10 H14 N5 O7 P1 RESIDUE 0UJ 46 CONECT C4 4 C5 N3 H1 H2 CONECT C14 4 C7 C12 H3 H4 CONECT C5 3 C4 N6 N27 CONECT C11 4 C9 C12 H5 H6 CONECT C7 4 C14 C9 N6 H7 CONECT C9 4 C11 C7 C15 H8 CONECT C12 4 C14 C11 C16 H9 CONECT N3 3 C4 S2 H10 CONECT C1 4 S2 H11 H12 H13 CONECT S2 4 N3 C1 O28 O29 CONECT N6 3 C5 C7 C17 CONECT C15 4 C9 C16 H14 H15 CONECT C16 4 C12 C15 H16 H17 CONECT C17 3 N6 C18 C26 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 N21 H19 CONECT N21 3 C20 C23 H20 CONECT C23 3 C18 N21 N24 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H21 CONECT C26 3 C17 C25 N27 CONECT N27 2 C5 C26 CONECT O28 1 S2 CONECT O29 1 S2 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 N21 CONECT H21 1 C25 END HET 0UJ 46 HETNAM 0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroi HETNAM 2 0UJ midazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanes HETNAM 3 0UJ ulfonamide FORMUL 0UJ C17 H21 N5 O2 S1 RESIDUE 0UK 125 CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C35 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 4 C12 C14 C48 H13 CONECT C14 4 C13 C15 N23 H14 CONECT C15 4 C14 C16 C64 H15 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H19 CONECT C20 4 C1 H20 H20A H20B CONECT N21 2 C1 C4 CONECT N22 2 C6 C9 CONECT N23 3 C11 C14 HN23 CONECT N24 2 C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 HO33 CONECT O34 1 C32 CONECT C35 4 C5 H35 H35A H35B CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 HO40 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 O59 CONECT O58 2 C57 HO58 CONECT O59 1 C57 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 O63 CONECT O62 2 C61 HO62 CONECT O63 1 C61 CONECT C64 4 C15 H64 H64A H64B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO33 1 O33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO40 1 O40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO45 1 O45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HO52 1 O52 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HO58 1 O58 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HO62 1 O62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 0UK 125 HETNAM 0UK 3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13, HETNAM 2 0UK 18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3- HETNAM 3 0UK oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12, HETNAM 4 0UK 17,22-octahydrocorrin-7-yl]propanoic acid FORMUL 0UK C45 H62 N4 O14 RESIDUE 0UL 25 CONECT CAE 3 CAC CAM H1 CONECT CAC 3 CAE CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAF H4 CONECT CAF 3 CAD CAM H5 CONECT CAM 3 CAE CAF CAN CONECT CAN 3 CAM NAI CAH CONECT NAI 2 CAN CAG CONECT CAG 3 NAI CAO H6 CONECT CAO 3 CAG NAJ NAP CONECT NAJ 2 CAO CAL CONECT CAL 3 NAJ NAA NAK CONECT NAA 3 CAL H7 H8 CONECT NAK 2 CAL NAP CONECT NAP 3 CAO NAK CAH CONECT CAH 3 CAN NAP H9 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 NAA CONECT H8 1 NAA CONECT H9 1 CAH END HET 0UL 25 HETNAM 0UL 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine FORMUL 0UL C11 H9 N5 RESIDUE 0UM 59 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT O 2 C H2 CONECT C 3 O CA OXT CONECT CA 4 C N CB H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CAM H7 H8 CONECT CAM 4 CB CAY H9 H10 CONECT CAY 4 CAM NAR CAN H11 CONECT NAR 3 CAY CAK H12 CONECT CAK 4 NAR CAJ H14 H15 CONECT CAJ 4 CAK CAA H16 H17 CONECT CAA 4 CAJ H18 H19 H20 CONECT CAN 4 CAY CBB H21 H22 CONECT CBB 4 CAN OAS CAZ H23 CONECT OAS 2 CBB CBC CONECT CAZ 4 CBB OAF CBA H24 CONECT OAF 2 CAZ H25 CONECT CBA 4 CAZ OAG CBC H26 CONECT OAG 2 CBA H27 CONECT CBC 4 OAS CBA N9 H28 CONECT N9 3 C4 C8 CBC CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H29 CONECT N6 3 C6 H30 H31 CONECT OXT 1 C CONECT H1 1 C8 CONECT H2 1 O CONECT H3 1 CA CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAY CONECT H12 1 NAR CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CBB CONECT H24 1 CAZ CONECT H25 1 OAF CONECT H26 1 CBA CONECT H27 1 OAG CONECT H28 1 CBC CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 END HET 0UM 59 HETNAM 0UM (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9- HETNAM 2 0UM yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)h HETNAM 3 0UM exanoic acid FORMUL 0UM C18 H29 N7 O5 RESIDUE 0UN 62 CONECT CAT 4 CAR NBO HAT HATA CONECT CAR 4 CAT NBN HAR HARA CONECT NBN 3 CAR CAB CAS CONECT CAB 4 NBN HAB HABA HABB CONECT CAS 4 NBN CAU HAS HASA CONECT CAU 4 CAS NBO HAU HAUA CONECT NBO 3 CAT CAU CBH CONECT CBH 3 NBO CAO CAK CONECT CAO 3 CBH CBK HAO CONECT CBK 3 CAO OBA CBJ CONECT OBA 2 CBK CAA CONECT CAA 4 OBA HAA HAAA HAAB CONECT CAK 3 CBH CAL HAK CONECT CAL 3 CAK CBJ HAL CONECT CBJ 3 CBK CAL NAZ CONECT NAZ 3 CBJ C2 HNAZ CONECT C2 3 NAZ N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 CL5 C4 CONECT CL5 1 C5 CONECT C4 3 N3 C5 OBB CONECT OBB 2 C4 CBG CONECT CBG 3 OBB CAN CAJ CONECT CAN 3 CBG CBF HAN CONECT CAJ 3 CBG CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CBF HAI CONECT CBF 3 CAN CAI NAY CONECT NAY 3 CBF CBD HNAY CONECT CBD 3 NAY OAE CAQ CONECT OAE 1 CBD CONECT CAQ 3 CBD CAP HAQ CONECT CAP 3 CAQ HAP HAPA CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAZ 1 NAZ CONECT H6 1 C6 CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAY 1 NAY CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 0UN 62 HETNAM 0UN N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl HETNAM 2 0UN )phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide FORMUL 0UN C25 H27 Cl1 N6 O3 RESIDUE 0UO 31 CONECT O3 2 C17 C19 CONECT C11 3 C10 N6 H7 CONECT C13 3 C14 C18 N6 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 O3 C16 C18 CONECT C18 3 C13 C17 C10 CONECT C19 4 O3 H11 H12 H13 CONECT C 3 CA O OXT CONECT CA 4 C C9 N H28 CONECT C9 4 CA C10 H29 H30 CONECT C10 3 C11 C18 C9 CONECT N 3 CA H35 H2 CONECT O 1 C CONECT N6 3 C11 C13 H41 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H28 1 CA CONECT H29 1 C9 CONECT H30 1 C9 CONECT H35 1 N CONECT H41 1 N6 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 0UO 31 HETNAM 0UO 4-methoxy-L-tryptophan FORMUL 0UO C12 H14 N2 O3 RESIDUE 0UP 65 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C1 C12 H5 CONECT C6 3 C8 C11 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C2 C6 C23 CONECT C9 3 C3 C7 N25 CONECT C10 3 C4 C11 O30 CONECT C11 3 C6 C10 O31 CONECT C12 3 C5 C7 F32 CONECT C13 4 C16 C18 H8 H9 CONECT C14 4 C17 C18 H10 H11 CONECT C15 4 C18 N26 H12 H13 CONECT C16 4 C13 N27 H14 H15 CONECT C17 4 C14 C19 N27 H16 CONECT C18 4 C13 C14 C15 N25 CONECT C19 4 C17 H17 H18 H19 CONECT C20 4 C24 H20 H21 H22 CONECT C21 4 C24 H23 H24 H25 CONECT C22 4 N26 H26 H27 H28 CONECT C23 4 C8 N27 H29 H30 CONECT C24 4 C20 C21 O31 H31 CONECT N25 3 C9 C18 S33 CONECT N26 3 C15 C22 S33 CONECT N27 3 C16 C17 C23 CONECT O28 1 S33 CONECT O29 1 S33 CONECT O30 2 C10 H33 CONECT O31 2 C11 C24 CONECT F32 1 C12 CONECT S33 4 N25 N26 O28 O29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H33 1 O30 END HET 0UP 65 HETNAM 0UP 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido HETNAM 2 0UP -2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propa HETNAM 3 0UP n-2-yloxy)phenol FORMUL 0UP C24 H32 F1 N3 O4 S1 RESIDUE 0UQ 64 CONECT C1 4 C2 C5 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 C14 CONECT C3 4 N1 C4 C6 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C1 C4 N2 C7 CONECT C6 4 C3 H9 H10 H11 CONECT N2 3 C5 C8 S1 CONECT C7 4 C5 N3 H12 H13 CONECT C8 3 N2 C9 C13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 F1 CONECT C13 3 C8 C12 H17 CONECT F1 1 C12 CONECT C14 4 N1 C15 H18 H19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H20 CONECT C17 3 C16 C18 O1 CONECT C18 3 C17 C19 H21 CONECT C19 3 C18 C20 H22 CONECT C20 3 C15 C19 H23 CONECT O1 2 C17 C21 CONECT C21 4 O1 C22 C23 H24 CONECT C22 4 C21 H25 H26 H27 CONECT C23 4 C21 H28 H29 H30 CONECT S1 4 N2 N3 O2 O3 CONECT N3 3 C7 S1 C24 CONECT O2 1 S1 CONECT C24 4 N3 H31 H32 H33 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C24 END HET 0UQ 64 HETNAM 0UQ (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2- HETNAM 2 0UQ yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-d HETNAM 3 0UQ ioxide FORMUL 0UQ C24 H32 F1 N3 O3 S1 RESIDUE 0US 79 CONECT C16 3 C15 H16 H16A CONECT C15 3 C16 C21 H15 CONECT C21 4 C15 N5 H21 H21A CONECT N5 3 C21 S1 HN5 CONECT S1 4 N5 O1 O2 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 S1 C7 C22 CONECT C7 3 C5 C6 H7 CONECT C22 3 C5 C26 H22 CONECT C26 3 C22 C23 H26 CONECT C23 3 C26 C6 H23 CONECT C6 3 C7 C23 C4 CONECT C4 3 C6 O3 N3 CONECT O3 1 C4 CONECT N3 3 C4 C1 HN3 CONECT C1 3 N3 N1 N2 CONECT N1 2 C1 C2 CONECT C2 3 N1 C10 C3 CONECT C10 3 C2 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 4 C11 N4 H12 H12A CONECT N4 3 C12 C24 C25 CONECT C24 4 N4 C29 H24 H24A CONECT C29 4 C24 C30 H29 H29A CONECT C30 4 C29 C28 H30 H30A CONECT C28 4 C30 C25 H28 H28A CONECT C25 4 N4 C28 H25 H25A CONECT C17 3 C11 C9 H17 CONECT C9 3 C17 C3 H9 CONECT C3 3 C2 C9 N2 CONECT N2 3 C1 C3 C8 CONECT C8 4 N2 C14 C13 H8 CONECT C14 4 C8 C19 H14 H14A CONECT C19 4 C14 C20 H19 H19A CONECT C13 4 C8 C18 H13 H13A CONECT C18 4 C13 C20 H18 H18A CONECT C20 4 C19 C18 C27 H20 CONECT C27 4 C20 O4 H27 H27A CONECT O4 2 C27 HO4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO4 1 O4 END HET 0US 79 HETNAM 0US N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-y HETNAM 2 0US lmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamo HETNAM 3 0US yl)benzamide FORMUL 0US C30 H39 N5 O4 S1 RESIDUE 0UT 29 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 4 C02 O05 C07 C06 CONECT O05 2 C04 H2 CONECT C07 3 C04 C6 C10 CONECT H1 1 O03 CONECT H2 1 O05 CONECT C1 3 C2 C06 H9 CONECT C2 3 C1 C3 H10 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C06 H13 CONECT C06 3 C04 C1 C5 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT C6 3 C07 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C07 C9 H7 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 END HET 0UT 29 HETSYN 0UT Benzillic acid HETNAM 0UT hydroxy(diphenyl)acetic acid FORMUL 0UT C14 H12 O3 RESIDUE 0UU 69 CONECT C28 4 O2 H1 H2 H3 CONECT O2 2 C28 C27 CONECT C27 3 O2 O3 C15 CONECT O3 1 C27 CONECT C15 4 C27 C16 C14 H4 CONECT C16 4 C15 C17 H5 H6 CONECT C17 4 C16 C12 H7 H8 CONECT C14 4 C15 C13 H9 H10 CONECT C13 4 C14 C12 H11 H12 CONECT C12 4 C17 C13 N2 H13 CONECT N2 3 C12 C3 C19 CONECT C3 3 N2 C5 C1 CONECT C5 3 C3 C6 H14 CONECT C6 3 C5 C18 C4 CONECT C18 4 C6 N3 H15 H16 CONECT N3 3 C18 C7 C11 CONECT C7 4 N3 C8 H18 H19 CONECT C8 4 C7 C9 H20 H21 CONECT C9 4 C8 C10 H22 H23 CONECT C10 4 C9 C11 H24 H25 CONECT C11 4 N3 C10 H26 H27 CONECT C4 3 C6 C2 H28 CONECT C2 3 C4 C1 H29 CONECT C1 3 C3 C2 N1 CONECT N1 2 C1 C19 CONECT C19 3 N2 N1 N4 CONECT N4 3 C19 C20 H30 CONECT C20 3 N4 O1 C21 CONECT O1 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H31 CONECT C23 3 C22 C24 H32 CONECT C24 3 C23 C25 H33 CONECT C25 3 C24 C26 H34 CONECT C26 3 C21 C25 H35 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C5 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C4 CONECT H29 1 C2 CONECT H30 1 N4 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 END HET 0UU 69 HETNAM 0UU methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl) HETNAM 2 0UU -1H-benzimidazol-1-yl]cyclohexanecarboxylate FORMUL 0UU C28 H34 N4 O3 RESIDUE 0UV 86 CONECT C24 4 C23 H1 H2 H3 CONECT C23 4 C24 C25 N5 H4 CONECT C25 4 C23 H5 H6 H7 CONECT N5 3 C23 C22 H8 CONECT C22 3 N5 O2 C19 CONECT O2 1 C22 CONECT C19 4 C22 C20 C18 H9 CONECT C20 4 C19 C21 H10 H11 CONECT C21 4 C20 C16 H12 H13 CONECT C18 4 C19 C17 H14 H15 CONECT C17 4 C18 C16 H16 H17 CONECT C16 4 C21 C17 N1 H18 CONECT N1 3 C16 C4 C7 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H19 CONECT C2 3 C3 C15 C1 CONECT C15 4 C2 N4 H20 H21 CONECT N4 3 C15 C30 C26 CONECT C30 4 N4 C29 H23 H24 CONECT C29 4 C30 C28 H25 H26 CONECT C26 4 N4 C27 H27 H28 CONECT C27 4 C26 C28 H29 H30 CONECT C28 4 C29 C27 C31 H31 CONECT C31 4 C28 C32 C33 O3 CONECT C32 4 C31 H32 H33 H34 CONECT C33 4 C31 H35 H36 H37 CONECT O3 2 C31 H38 CONECT C1 3 C2 C6 H39 CONECT C6 3 C1 C5 H40 CONECT C5 3 C4 C6 N2 CONECT N2 3 C5 C7 H22 CONECT C7 3 N1 N2 N3 CONECT N3 2 C7 C8 CONECT C8 3 N3 O1 C9 CONECT O1 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H42 CONECT C11 3 C10 C12 H43 CONECT C12 3 C11 F1 C13 CONECT F1 1 C12 CONECT C13 3 C12 C14 H44 CONECT C14 3 C9 C13 H45 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 N5 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C16 CONECT H19 1 C3 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C33 CONECT H38 1 O3 CONECT H39 1 C1 CONECT H40 1 C6 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H44 1 C13 CONECT H45 1 C14 CONECT H22 1 N2 END HET 0UV 86 HETNAM 0UV 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin- HETNAM 2 0UV 1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl] HETNAM 3 0UV -1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide FORMUL 0UV C33 H44 F1 N5 O3 RESIDUE 0UX 62 CONECT N1 3 C1 C4 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 C8 CONECT N2 2 C3 C4 CONECT C4 3 N1 N2 N3 CONECT N3 3 C4 H2 H3 CONECT C5 3 C2 C6 H4 CONECT C6 3 C5 C7 N5 CONECT C7 3 C6 C8 N7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 C10 H5 H6 CONECT C10 4 C9 N4 H7 H8 CONECT N4 3 C10 C11 H9 CONECT C11 4 N4 C14 H11 H12 CONECT N5 3 C6 C12 H13 CONECT C12 3 N5 N6 N7 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 H17 CONECT N7 2 C7 C12 CONECT C14 4 C11 C15 C19 C21 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 C22 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 C20 H24 CONECT C19 4 C14 C18 H25 H26 CONECT C20 4 C18 C23 H27 H28 CONECT C21 4 C14 C23 H29 H30 CONECT C22 4 C16 C23 H31 H32 CONECT C23 4 C20 C21 C22 H33 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N5 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 END HET 0UX 62 HETNAM 0UX 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3. HETNAM 2 0UX 1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imi HETNAM 3 0UX dazo[4,5-g]quinazolin-8-one FORMUL 0UX C23 H31 N7 O1 RESIDUE 0UZ 21 CONECT N 3 CA H1 H2 CONECT CA 4 N C C1 H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H6 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C1 C5 H9 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 C2 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT O1 2 C H3 CONECT H3 1 O1 END HET 0UZ 21 HETNAM 0UZ (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid FORMUL 0UZ C8 H8 Cl1 N1 O3 RESIDUE 0V2 76 CONECT N1 2 C1 C42 CONECT C1 3 N1 C2 C40 CONECT C2 3 C1 C3 C26 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 N2 H4 H5 CONECT N2 3 C4 C5 H6 CONECT C5 4 N2 C6 H8 H9 CONECT C6 4 C5 C7 C25 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C24 H15 C10 CONECT C24 4 C9 C25 H17 H18 CONECT C25 4 C6 C24 H19 H20 CONECT C26 3 C2 C27 N5 CONECT C27 3 C26 N3 C30 CONECT N3 3 C27 C28 H21 CONECT C28 3 N3 N4 N5 CONECT N4 3 C28 C29 H22 CONECT C29 4 N4 H23 H24 H25 CONECT N5 2 C26 C28 CONECT C30 3 C27 C40 H27 CONECT C40 3 C1 C30 C41 CONECT C41 3 C40 O1 N6 CONECT O1 1 C41 CONECT N6 3 C41 C42 H351 CONECT C42 3 N1 N6 N7 CONECT N7 3 C42 H28 H29 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H22 1 N4 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H27 1 C30 CONECT H28 1 N7 CONECT H29 1 N7 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H30 CONECT C17 3 C12 C16 H31 CONECT H7 1 C13 CONECT H16 1 C14 CONECT H30 1 C16 CONECT H31 1 C17 CONECT C18 3 C15 C19 C23 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H32 CONECT C21 3 C20 C22 H33 CONECT C22 3 C21 C23 H34 CONECT C23 3 C18 C22 H35 CONECT H26 1 C19 CONECT H32 1 C20 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H351 1 N6 END HET 0V2 76 HETNAM 0V2 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexy HETNAM 2 0V2 l]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-im HETNAM 3 0V2 idazo[4,5-g]quinazolin-8-one FORMUL 0V2 C33 H35 N7 O1 RESIDUE 0V3 65 CONECT N2 2 C1 C26 CONECT C1 3 N2 C2 C8 CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N3 C7 CONECT N3 3 C4 C5 H3 CONECT C5 3 N3 N4 N5 CONECT N4 3 C5 C6 H4 CONECT C6 4 N4 H5 H6 H7 CONECT N5 2 C5 C7 CONECT C7 3 C4 N5 C8 CONECT C8 3 C1 C7 C9 CONECT C9 4 C8 C10 H9 H10 CONECT C10 4 C9 N6 H11 H12 CONECT N6 3 C10 C11 H13 CONECT C11 4 N6 C12 H15 H16 CONECT C12 4 C11 C13 C24 H17 CONECT C13 4 C12 C14 H18 H19 CONECT C14 4 C13 C15 H20 H21 CONECT C15 4 C14 C16 C23 H22 CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C23 4 C15 C24 H24 H25 CONECT C24 4 C12 C23 H26 H27 CONECT C25 3 C2 O1 N8 CONECT O1 1 C25 CONECT N8 3 C25 C26 H1 CONECT C26 3 N2 N8 N9 CONECT N9 3 C26 H28 H29 CONECT H2 1 C3 CONECT H3 1 N3 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N6 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 N9 CONECT H29 1 N9 CONECT C18 3 C17 C19 C27 CONECT C19 3 C18 N1 H8 CONECT N1 2 C19 C21 CONECT C21 3 N1 C22 H14 CONECT C22 3 C21 C27 H23 CONECT C27 3 C18 C22 H30 CONECT H8 1 C19 CONECT H14 1 C21 CONECT H23 1 C22 CONECT H30 1 C27 CONECT H1 1 N8 END HET 0V3 65 HETNAM 0V3 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylet HETNAM 2 0V3 hynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imi HETNAM 3 0V3 dazo[4,5-g]quinazolin-8-one FORMUL 0V3 C26 H30 N8 O1 RESIDUE 0V4 79 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAH CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAP CBI CONECT CAB 4 CAC CAI CAQ HAB CONECT CAC 4 CAB CAD CAM HAC CONECT CAD 3 CAC CAE CAO CONECT CAE 3 CAD CAF HAE CONECT CAF 4 CAE CAG CAJ CAW CONECT CAG 3 CAF CAH CAL CONECT CAH 4 O1 CAG CAI HAH CONECT CAI 4 CAB CAH OAR HAI CONECT CAJ 4 CAF CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 3 CAG CAK CAT CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAD CAN CAP HAO CONECT CAP 4 OAA CAO HAP HAPA CONECT CAQ 4 CAB HAQ HAQA HAQB CONECT OAR 2 CAI HOAR CONECT CAT 4 CAL CAU CAV HAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT CAV 4 CAT HAV HAVA HAVB CONECT CAW 4 CAF HAW HAWA HAWB CONECT CBI 4 OAA HBI HBIA HBIB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI END HET 0V4 79 HETSYN 0V4 16-O-Me-Fusicoccin H HETNAM 0V4 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)- HETNAM 2 0V4 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0V4 ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucop HETNAM 4 0V4 yranoside FORMUL 0V4 C27 H44 O8 RESIDUE 0V5 17 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H3 H4 H5 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H6 CONECT O3P 2 P H7 CONECT H1 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O2P CONECT H7 1 O3P END HET 0V5 17 HETNAM 0V5 (2R)-2-(phosphonooxy)propanoic acid FORMUL 0V5 C3 H7 O6 P1 RESIDUE 0V6 42 CONECT C2 3 S1 C3 C11 CONECT S1 2 C2 C5 CONECT C3 3 C2 C4 CL CONECT C4 3 C3 C5 H1 CONECT C5 3 S1 C4 C14 CONECT C6 4 C7 C11 H2 H3 CONECT C7 3 C6 N8 O21 CONECT N8 3 C7 C9 C22 CONECT C9 3 N8 N10 N20 CONECT N10 3 C9 C11 H4 CONECT C11 4 C2 C6 N10 C12 CONECT C12 4 C11 H5 H6 H7 CONECT CL 1 C3 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 N18 H12 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H13 CONECT N20 2 C9 H14 CONECT O21 1 C7 CONECT C22 4 N8 H15 H16 H17 CONECT C23 2 C16 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 H18 H19 H20 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 N20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 0V6 42 HETNAM 0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]t HETNAM 2 0V6 hiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4 HETNAM 3 0V6 (1H)-one FORMUL 0V6 C18 H17 Cl1 N4 O1 S1 RESIDUE 0V7 27 CONECT OAC 2 SAO H13 CONECT SAO 4 OAC OAA OAB CAJ CONECT OAA 1 SAO CONECT OAB 1 SAO CONECT CAJ 4 SAO CAI H1 H2 CONECT CAI 4 CAJ NAL H3 H4 CONECT NAL 3 CAI CAK H5 CONECT CAK 4 NAL CAN H7 H8 CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H9 CONECT CAM 3 CAH FAD CAF CONECT FAD 1 CAM CONECT CAF 3 CAM CAE H10 CONECT CAE 3 CAF CAG H11 CONECT CAG 3 CAN CAE H12 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 NAL CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAF CONECT H11 1 CAE CONECT H12 1 CAG CONECT H13 1 OAC END HET 0V7 27 HETNAM 0V7 2-[(3-fluorobenzyl)amino]ethanesulfonic acid FORMUL 0V7 C9 H12 F1 N1 O3 S1 RESIDUE 0V8 27 CONECT CAE 3 CAF CAG H1 CONECT CAF 3 CAE CAM H2 CONECT CAG 3 CAE CAN H3 CONECT CAH 3 CAM CAN H4 CONECT CAI 4 CAJ NAL H5 H6 CONECT CAJ 4 CAI SAO H7 H8 CONECT CAK 4 CAN NAL H9 H10 CONECT CAM 3 CAF CAH BR CONECT CAN 3 CAG CAH CAK CONECT NAL 3 CAI CAK H11 CONECT OAA 2 SAO H12 CONECT OAB 1 SAO CONECT OAC 1 SAO CONECT SAO 4 CAJ OAA OAB OAC CONECT BR 1 CAM CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 NAL CONECT H12 1 OAA END HET 0V8 27 HETNAM 0V8 2-[(3-bromobenzyl)amino]ethanesulfonic acid FORMUL 0V8 C9 H12 Br1 N1 O3 S1 RESIDUE 0VA 49 CONECT C01 3 C03 C07 H1 CONECT C02 3 C04 C07 H2 CONECT C03 3 C01 C11 H3 CONECT C04 3 C02 C11 H4 CONECT C05 3 C09 C12 H5 CONECT C06 3 C09 C13 H6 CONECT C07 3 C01 C02 C14 CONECT C08 3 C14 C15 C16 CONECT C09 3 C05 C06 C20 CONECT C10 3 C12 C13 N23 CONECT C11 3 C03 C04 O27 CONECT C12 3 C05 C10 CL1 CONECT C13 3 C06 C10 CL2 CONECT C14 3 C07 C08 N21 CONECT C15 3 C08 C18 S28 CONECT C16 3 C08 N22 O26 CONECT C17 3 N22 N24 N25 CONECT C18 4 C15 H7 H8 H9 CONECT C19 4 O27 H10 H11 H12 CONECT C20 4 C09 N25 H13 H14 CONECT N21 2 C14 S28 CONECT N22 3 C16 C17 H15 CONECT N23 3 C10 H16 H17 CONECT N24 2 C17 H18 CONECT N25 3 C17 C20 H19 CONECT O26 1 C16 CONECT O27 2 C11 C19 CONECT S28 2 C15 N21 CONECT CL1 1 C12 CONECT CL2 1 C13 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N22 CONECT H16 1 N23 CONECT H17 1 N23 CONECT H18 1 N24 CONECT H19 1 N25 END HET 0VA 49 HETNAM 0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-me HETNAM 2 0VA thoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide FORMUL 0VA C20 H19 Cl2 N5 O2 S1 RESIDUE 0VB 57 CONECT C01 3 C03 C07 H1 CONECT C02 3 C04 C07 H2 CONECT C03 3 C01 C12 H3 CONECT C04 3 C02 C12 H4 CONECT C05 3 C09 C10 H5 CONECT C06 3 C09 C13 H6 CONECT C07 3 C01 C02 C14 CONECT C08 3 C14 C15 C16 CONECT C09 3 C05 C06 C23 CONECT C10 3 C05 C11 C19 CONECT C11 3 C10 C13 N27 CONECT C12 3 C03 C04 O31 CONECT C13 3 C06 C11 CL1 CONECT C14 3 C07 C08 N24 CONECT C15 3 C08 C20 S32 CONECT C16 3 C08 N25 O29 CONECT C17 3 C21 N27 O30 CONECT C18 3 N25 N26 N28 CONECT C19 4 C10 H7 H8 H9 CONECT C20 4 C15 H10 H11 H12 CONECT C21 4 C17 H13 H14 H15 CONECT C22 4 O31 H16 H17 H18 CONECT C23 4 C09 N28 H19 H20 CONECT N24 2 C14 S32 CONECT N25 3 C16 C18 H21 CONECT N26 2 C18 H22 CONECT N27 3 C11 C17 H23 CONECT N28 3 C18 C23 H24 CONECT O29 1 C16 CONECT O30 1 C17 CONECT O31 2 C12 C22 CONECT S32 2 C15 N24 CONECT CL1 1 C13 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 N25 CONECT H22 1 N26 CONECT H23 1 N27 CONECT H24 1 N28 END HET 0VB 57 HETNAM 0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimi HETNAM 2 0VB doyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbo HETNAM 3 0VB xamide FORMUL 0VB C23 H24 Cl1 N5 O3 S1 RESIDUE 0VC 41 CONECT C18 4 O17 H1 H2 H3 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 H4 H5 CONECT C15 4 C16 C13 H6 H7 CONECT C13 4 C15 C12 C14 H8 CONECT C12 4 C13 C14 C6 H9 CONECT C14 4 C13 C12 H10 H11 CONECT C6 3 C12 C5 C1 CONECT C5 3 C6 N4 H12 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H13 CONECT C2 3 C3 C1 O7 CONECT C1 3 C6 C2 H14 CONECT O7 2 C2 C39 CONECT C39 4 O7 C8 H15 H16 CONECT C8 4 C39 C9 N11 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 N11 H20 H21 CONECT N11 3 C8 C10 H22 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C5 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C39 CONECT H16 1 C39 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 N11 END HET 0VC 41 HETNAM 0VC 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyet HETNAM 2 0VC hyl)cyclopropyl]pyridine FORMUL 0VC C15 H22 N2 O2 RESIDUE 0VD 46 CONECT C1 3 N1 C3 H1 CONECT N1 3 C1 C2 H2 CONECT C2 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C12 3 C13 C11 H5 CONECT C13 3 C12 C8 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C5 4 C4 C6 N3 H9 CONECT C6 3 C5 C7 O1 CONECT C8 3 C13 C9 C7 CONECT C10 3 C9 C11 H10 CONECT C9 3 C8 C10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C11 3 C12 C10 O2 CONECT C19 3 C18 C20 H14 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C16 H16 CONECT C20 3 C19 C15 H17 CONECT C16 3 C17 C15 H18 CONECT C15 3 C20 C16 C14 CONECT C14 4 C15 O2 H19 H20 CONECT N3 3 C5 H21 H22 CONECT C3 3 C1 N2 C4 CONECT O1 1 C6 CONECT O2 2 C11 C14 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C20 CONECT H18 1 C16 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 N3 CONECT H22 1 N3 END HET 0VD 46 HETNAM 0VD (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-y HETNAM 2 0VD l)butan-2-one FORMUL 0VD C20 H21 N3 O2 RESIDUE 0VE 52 CONECT N1 3 C2 C4 C10 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 N5 N9 CONECT C4 3 N1 C6 C8 CONECT N5 2 C3 C6 CONECT C6 3 C4 N5 H1 CONECT N7 2 C2 C11 CONECT C8 3 C4 C13 C22 CONECT N9 3 C3 C15 H2 CONECT C10 3 N1 C11 H3 CONECT C11 3 N7 C10 H4 CONECT C12 3 N14 C16 C17 CONECT C13 3 C8 C18 H5 CONECT N14 3 C12 C25 C26 CONECT C15 3 N9 C19 C20 CONECT C16 3 C12 C19 H6 CONECT C17 3 C12 C20 H7 CONECT C18 3 C13 O21 C27 CONECT C19 3 C15 C16 H8 CONECT C20 3 C15 C17 H9 CONECT O21 2 C18 H10 CONECT C22 3 C8 C24 H11 CONECT O23 2 C28 H12 CONECT C24 3 C22 C27 H13 CONECT C25 4 N14 C28 H14 H15 CONECT C26 4 N14 C29 H16 H17 CONECT C27 3 C18 C24 H18 CONECT C28 4 O23 C25 H19 H20 CONECT C29 4 C26 H21 H22 H23 CONECT H1 1 C6 CONECT H2 1 N9 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 O21 CONECT H11 1 C22 CONECT H12 1 O23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 0VE 52 HETNAM 0VE 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imida HETNAM 2 0VE zo[1,2-a]pyrazin-5-yl]phenol FORMUL 0VE C22 H23 N5 O2 RESIDUE 0VF 61 CONECT C1 3 N2 N3 N7 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 S9 CONECT C6 3 C4 C5 N8 CONECT N7 3 C1 C17 C21 CONECT N8 2 C6 C12 CONECT S9 2 C5 C12 CONECT C10 3 N13 C18 O24 CONECT N11 3 C4 C19 H1 CONECT C12 3 N8 S9 H2 CONECT N13 3 C10 C22 H3 CONECT C14 3 C20 O25 O32 CONECT C15 3 C16 C19 H4 CONECT C16 3 C15 C23 O34 CONECT C17 4 N7 C22 H5 H6 CONECT C18 3 C10 C27 C28 CONECT C19 3 N11 C15 C33 CONECT C20 3 C14 C29 C30 CONECT C21 4 N7 C26 H7 H8 CONECT C22 4 N13 C17 C26 H9 CONECT C23 3 C16 C31 O35 CONECT O24 1 C10 CONECT O25 1 C14 CONECT C26 4 C21 C22 H10 H11 CONECT C27 3 C18 C30 H12 CONECT C28 3 C18 C29 H13 CONECT C29 3 C20 C28 H14 CONECT C30 3 C20 C27 H15 CONECT C31 3 C23 C33 H16 CONECT O32 2 C14 H17 CONECT C33 3 C19 C31 H18 CONECT O34 2 C16 C36 CONECT O35 2 C23 C37 CONECT C36 4 O34 H19 H20 H21 CONECT C37 4 O35 H22 H23 H24 CONECT H1 1 N11 CONECT H2 1 C12 CONECT H3 1 N13 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 O32 CONECT H18 1 C33 CONECT H19 1 C36 CONECT H20 1 C36 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C37 END HET 0VF 61 HETNAM 0VF 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo HETNAM 2 0VF [5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic HETNAM 3 0VF acid FORMUL 0VF C25 H24 N6 O5 S1 RESIDUE 0VG 50 CONECT C1 3 N2 C3 N10 CONECT N2 3 C1 N4 C13 CONECT C3 3 C1 C5 N11 CONECT N4 2 N2 C6 CONECT C5 3 C3 C6 H1 CONECT C6 3 N4 C5 C15 CONECT N7 2 C8 C12 CONECT C8 3 N7 N9 C18 CONECT N9 3 C8 C16 C17 CONECT N10 2 C1 C14 CONECT N11 3 C3 C12 H2 CONECT C12 3 N7 N11 C19 CONECT C13 3 N2 C14 H3 CONECT C14 3 N10 C13 H4 CONECT C15 3 C6 C23 C24 CONECT C16 4 N9 C22 C25 H5 CONECT C17 4 N9 C21 H6 H7 CONECT C18 3 C8 C20 H8 CONECT C19 3 C12 C20 H9 CONECT C20 3 C18 C19 H10 CONECT C21 4 C17 C22 H11 H12 CONECT C22 4 C16 C21 H13 H14 CONECT C23 3 C15 C26 H15 CONECT C24 3 C15 C27 H16 CONECT C25 4 C16 H17 H18 H19 CONECT C26 3 C23 C28 H20 CONECT C27 3 C24 C28 H21 CONECT C28 3 C26 C27 H22 CONECT H1 1 C5 CONECT H2 1 N11 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 END HET 0VG 50 HETNAM 0VG N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phen HETNAM 2 0VG ylimidazo[1,2-b]pyridazin-8-amine FORMUL 0VG C22 H22 N6 RESIDUE 0VH 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C9 H4 CONECT C8 4 C4 C26 H5 H6 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 N12 N18 CONECT N12 2 C11 N13 CONECT N13 2 N12 C14 CONECT C14 3 C9 N13 C15 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H8 H9 CONECT N18 3 C11 C19 H10 CONECT C19 4 N18 C20 C24 H11 CONECT C20 4 C19 C21 N25 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C24 4 C19 C23 H19 H20 CONECT N25 3 C20 H21 H22 CONECT C26 4 C8 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H10 1 N18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 N25 CONECT H22 1 N25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 END HET 0VH 51 HETNAM 0VH 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin HETNAM 2 0VH -2-yl)amino]pyridazine-3-carboxamide FORMUL 0VH C18 H25 N7 O1 RESIDUE 0VJ 36 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C10 CONECT C06 3 C01 C05 H4 CONECT C07 3 C04 C08 O03 CONECT C08 3 C07 C09 O CONECT C09 3 C08 C10 C11 CONECT C10 3 C05 C09 O02 CONECT C11 4 C09 C12 H5 H6 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 O01 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT O01 2 C15 C CONECT O02 1 C10 CONECT O03 1 C07 CONECT O 2 C08 H11 CONECT C 4 O01 H12 H13 H14 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 O CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C END HET 0VJ 36 HETNAM 0VJ 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione FORMUL 0VJ C18 H14 O4 RESIDUE 0VK 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C48 4 C3 O49 H4 H5 CONECT O49 2 C48 H6 CONECT C52 4 C2 O53 H7 H8 CONECT O53 2 C52 H9 CONECT C10 4 C5 O1 H10 H11 CONECT O1 2 C10 C14 CONECT C14 3 O1 C17 C21 CONECT C17 3 C14 C18 H12 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H13 CONECT C21 3 C14 C20 H14 CONECT C8 4 C19 H15 H16 H17 CONECT C7 3 C18 C9 C11 CONECT C9 3 C7 C13 H18 CONECT C11 3 C7 C12 C15 CONECT C12 3 C11 C16 H19 CONECT C13 3 C9 C16 H20 CONECT C16 3 C12 C13 C24 CONECT C15 4 C11 C22 H21 H22 CONECT C22 4 C15 C23 H23 H24 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H25 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C23 4 C22 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C48 CONECT H5 1 C48 CONECT H6 1 O49 CONECT H7 1 C52 CONECT H8 1 C52 CONECT H9 1 O53 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C17 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 END HET 0VK 72 HETNAM 0VK 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-p HETNAM 2 0VK ropylbiphenyl-4-yl)pentan-3-ol FORMUL 0VK C30 H38 O4 RESIDUE 0VM 41 CONECT C8 3 C9 C14 C7 CONECT C9 3 C8 C10 H1 CONECT C10 3 C9 C11 N3 CONECT C11 3 C10 C13 N4 CONECT C13 3 C11 C14 H2 CONECT C14 3 C8 C13 H3 CONECT N3 3 C10 C12 H4 CONECT C12 3 N3 N4 N1 CONECT N4 2 C11 C12 CONECT C15 3 C16 C20 O1 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 N1 CONECT C19 3 C18 C20 H8 CONECT C20 3 C15 C19 H9 CONECT N1 3 C12 C18 H10 CONECT C7 2 C8 N2 CONECT N2 1 C7 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 N5 O1 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H13 CONECT O1 2 C15 C4 CONECT C5 4 C3 F1 F3 F2 CONECT F1 1 C5 CONECT F3 1 C5 CONECT F2 1 C5 CONECT H1 1 C9 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 N3 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 N1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C6 END HET 0VM 41 HETNAM 0VM 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amin HETNAM 2 0VM o]-1H-benzimidazole-6-carbonitrile FORMUL 0VM C20 H12 F3 N5 O1 RESIDUE 0VN 40 CONECT C4 3 C5 C10 C7 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C8 N3 CONECT C8 3 C6 C9 N4 CONECT C9 3 C8 C10 H2 CONECT C10 3 C4 C9 H3 CONECT N3 3 C6 C11 H4 CONECT C11 3 N3 N4 N1 CONECT N4 2 C8 C11 CONECT N1 3 C11 C15 H6 CONECT C7 2 C4 N2 CONECT N2 1 C7 CONECT C12 3 C13 C17 C18 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT C18 4 C12 C1 C2 C3 CONECT C1 4 C18 H11 H12 H13 CONECT C2 4 C18 H14 H15 H16 CONECT C3 4 C18 H17 H18 H19 CONECT H1 1 C5 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 N3 CONECT H6 1 N1 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C3 END HET 0VN 40 HETNAM 0VN 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbon HETNAM 2 0VN itrile FORMUL 0VN C18 H18 N4 RESIDUE 0VO 64 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C10 C4 CONECT C6 3 C1 C5 H2 CONECT C7 3 C9 C11 C18 CONECT C9 4 C7 C8 H4 H5 CONECT C10 4 C5 O1 H6 H7 CONECT C11 3 C7 C12 H8 CONECT C12 3 C11 C16 H10 CONECT C16 3 C12 C24 H12 CONECT C18 3 C7 C19 C17 CONECT C19 3 C18 C20 H14 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H15 H16 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C5 C3 H17 CONECT C48 4 C3 O49 H18 H19 CONECT O49 2 C48 H20 CONECT C52 4 C2 O53 H21 H22 CONECT O53 2 C52 H23 CONECT O1 2 C10 C14 CONECT C14 3 O1 C17 C21 CONECT C17 3 C18 C14 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C14 C20 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C8 4 C9 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H10 1 C12 CONECT H12 1 C16 CONECT H14 1 C19 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C4 CONECT H18 1 C48 CONECT H19 1 C48 CONECT H20 1 O49 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 O53 CONECT H24 1 C17 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C8 CONECT H37 1 C8 CONECT H38 1 C8 END HET 0VO 64 HETNAM 0VO (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl) HETNAM 2 0VO -3-ethylnona-4,6-dien-3-ol FORMUL 0VO C26 H34 O4 RESIDUE 0VP 75 CONECT O1 2 C10 C14 CONECT O2 2 C24 H1 CONECT C9 3 C13 C7 H2 CONECT C10 4 O1 C5 H3 H4 CONECT C11 3 C12 C15 C7 CONECT C12 3 C11 C16 H5 CONECT C13 3 C9 C16 H6 CONECT C14 3 O1 C17 C21 CONECT C15 4 C11 C22 H7 H8 CONECT C16 3 C12 C13 C24 CONECT C17 3 C14 C18 H9 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H10 CONECT C21 3 C14 C20 H11 CONECT C22 4 C15 C23 H12 H13 CONECT C23 4 C22 H14 H15 H16 CONECT C24 4 O2 C16 C25 C26 CONECT C25 4 C24 C29 H17 H18 CONECT C26 4 C24 C28 H19 H20 CONECT C27 4 C8 H21 H22 H23 CONECT C28 4 C26 H24 H25 H26 CONECT C29 4 C25 H27 H28 H29 CONECT C1 3 C2 C6 H30 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H31 CONECT C5 3 C10 C4 C6 CONECT C6 3 C1 C5 H32 CONECT C48 4 C3 O49 H33 H34 CONECT O49 2 C48 H35 CONECT C52 4 C2 O53 H36 H37 CONECT O53 2 C52 H38 CONECT C8 4 C19 C27 H39 H40 CONECT C7 3 C9 C11 C18 CONECT H1 1 O2 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C1 CONECT H31 1 C4 CONECT H32 1 C6 CONECT H33 1 C48 CONECT H34 1 C48 CONECT H35 1 O49 CONECT H36 1 C52 CONECT H37 1 C52 CONECT H38 1 O53 CONECT H39 1 C8 CONECT H40 1 C8 END HET 0VP 75 HETNAM 0VP 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-pr HETNAM 2 0VP opylbiphenyl-4-yl)pentan-3-ol FORMUL 0VP C31 H40 O4 RESIDUE 0VQ 60 CONECT C10 4 C5 C11 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H5 CONECT C5 3 C10 C4 C6 CONECT C26 3 C27 C34 C18 CONECT C27 4 C26 C28 H6 H7 CONECT C28 4 C27 H8 H9 H10 CONECT C34 3 C26 C35 H11 CONECT C35 3 C34 C37 H12 CONECT C37 3 C35 C38 H13 CONECT C38 4 C37 O39 C40 C44 CONECT O39 2 C38 H14 CONECT C40 4 C38 F41 F42 F43 CONECT F41 1 C40 CONECT F42 1 C40 CONECT F43 1 C40 CONECT C44 4 C38 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C14 3 C17 C21 C11 CONECT C17 3 C14 C18 H15 CONECT C18 3 C26 C17 C19 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C14 C20 H18 CONECT C11 4 C10 C14 H19 H20 CONECT C48 4 C3 O49 H21 H22 CONECT O49 2 C48 H23 CONECT C52 4 C2 O53 H24 H25 CONECT O53 2 C52 H26 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C34 CONECT H12 1 C35 CONECT H13 1 C37 CONECT H14 1 O39 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C48 CONECT H22 1 C48 CONECT H23 1 O49 CONECT H24 1 C52 CONECT H25 1 C52 CONECT H26 1 O53 END HET 0VQ 60 HETNAM 0VQ (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phe HETNAM 2 0VQ nyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2 HETNAM 3 0VQ -ol FORMUL 0VQ C25 H26 F6 O3 RESIDUE 0VR 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H1 CONECT O3P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' H6 CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 C2' NH H11 H12 CONECT NH 3 C1' C2 H13 CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H14 CONECT C4 3 C3 C5 H15 CONECT C5 3 C4 C6 H16 CONECT C6 3 C1 C5 H17 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 H18 CONECT O72 1 C7 CONECT H1 1 O2P CONECT H2 1 O3P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C1' CONECT H13 1 NH CONECT H14 1 C3 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 O71 END HET 0VR 41 HETSYN 0VR 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribi HETSYN 2 0VR tol HETNAM 0VR 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphat HETNAM 2 0VR e FORMUL 0VR C12 H18 N1 O9 P1 RESIDUE 0VS 56 CONECT C13 4 C12 C14 H1 H2 CONECT C15 3 C14 O16 O17 CONECT C20 3 C09 N21 O26 CONECT C22 4 N21 C23 H3 H4 CONECT C28 4 C27 H5 H6 H7 CONECT O01 1 C02 CONECT C02 3 O01 C03 C27 CONECT C03 3 C02 C04 C33 CONECT C04 3 C03 C05 C30 CONECT C05 3 C04 C06 O29 CONECT C06 3 C05 S07 C27 CONECT S07 2 C06 C08 CONECT C08 4 S07 C09 H8 H9 CONECT C09 4 C20 C08 N10 H10 CONECT N10 3 C09 C11 H11 CONECT C11 3 N10 C12 O19 CONECT C12 4 C13 C11 H12 H13 CONECT C14 4 C13 C15 N18 H14 CONECT O16 2 C15 H15 CONECT O17 1 C15 CONECT N18 3 C14 H16 H17 CONECT O19 1 C11 CONECT N21 3 C20 C22 H19 CONECT C23 3 C22 O24 O25 CONECT O24 2 C23 H20 CONECT O25 1 C23 CONECT O26 1 C20 CONECT C27 3 C28 C02 C06 CONECT O29 1 C05 CONECT C30 3 C04 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 C31 C33 H23 CONECT C33 3 C03 C32 H24 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 N10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 O16 CONECT H16 1 N18 CONECT H17 1 N18 CONECT H19 1 N21 CONECT H20 1 O24 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C33 END HET 0VS 56 HETNAM 0VS L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronapht HETNAM 2 0VS halen-2-yl)-L-cysteinylglycine FORMUL 0VS C21 H23 N3 O8 S1 RESIDUE 0VT 23 CONECT C4 4 C5 C3 H42 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C8 O9 CONECT C7 4 C2 H73 H72 H71 CONECT C8 4 C6 H83 H82 H81 CONECT C1 4 C2 H11 H13 H12 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H31 CONECT O9 1 C6 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H11 1 C1 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 END HET 0VT 23 HETSYN 0VT 6-methyl-5-hepten-2-one HETNAM 0VT 6-methylhept-5-en-2-one FORMUL 0VT C8 H14 O1 RESIDUE 0VU 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 N1 O1 CONECT N1 3 C7 C8 C12 CONECT N2 2 C15 C16 CONECT N3 2 C13 C16 CONECT N4 3 C16 C17 H5 CONECT C8 4 N1 C9 H6 H7 CONECT O1 1 C7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 N1 C11 H14 H15 CONECT C13 3 C3 N3 C14 CONECT C14 3 C13 C15 H16 CONECT C15 3 N2 C14 H17 CONECT C16 3 N2 N3 N4 CONECT C17 3 N4 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S1 CONECT C21 3 C20 C22 H20 CONECT C22 3 C17 C21 H21 CONECT S1 4 C20 O2 O3 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N5 3 S1 H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 N4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 N5 CONECT H23 1 N5 END HET 0VU 54 HETNAM 0VU 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl} HETNAM 2 0VU amino)benzenesulfonamide FORMUL 0VU C22 H23 N5 O3 S1 RESIDUE 0VV 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 H4 H5 CONECT C10 3 N7 N9 N11 CONECT C4 3 C3 C5 N7 CONECT C5 3 C8 C4 C6 CONECT C6 3 C1 C5 H6 CONECT N7 3 C10 C4 H7 CONECT N9 3 C8 C10 H11 CONECT N11 2 C10 S12 CONECT S12 4 N11 N13 O14 O15 CONECT N13 3 S12 H9 H10 CONECT O14 1 S12 CONECT O15 1 S12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H9 1 N13 CONECT H10 1 N13 CONECT H11 1 N9 END HET 0VV 25 HETNAM 0VV N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric di HETNAM 2 0VV amide FORMUL 0VV C8 H10 N4 O2 S1 RESIDUE 0VW 21 CONECT C1 3 N2 N3 N7 CONECT N2 2 C1 S8 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 N7 H6 H7 CONECT N7 3 C1 C6 H8 CONECT S8 4 N2 N9 O10 O11 CONECT N9 3 S8 H9 H10 CONECT O10 1 S8 CONECT O11 1 S8 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 N7 CONECT H9 1 N9 CONECT H10 1 N9 CONECT H1 1 N3 END HET 0VW 21 HETNAM 0VW N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide FORMUL 0VW C4 H10 N4 O2 S1 RESIDUE 0VX 17 CONECT C2 3 O4 N1 N3 CONECT O4 2 C2 C6 CONECT N1 3 C2 C5 H1 CONECT N3 2 C2 S7 CONECT C5 4 N1 C6 H2 H3 CONECT C6 4 O4 C5 H4 H5 CONECT S7 4 N3 N8 O9 O10 CONECT N8 3 S7 H6 H7 CONECT O9 1 S7 CONECT O10 1 S7 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 N8 CONECT H7 1 N8 END HET 0VX 17 HETNAM 0VX N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide FORMUL 0VX C3 H7 N3 O3 S1 RESIDUE 0VY 24 CONECT C2 3 N1 N3 N4 CONECT C7 4 C8 C6 H1 H9 CONECT C8 4 C7 N1 H2 H10 CONECT N1 3 C2 C8 C5 CONECT N3 2 C2 S9 CONECT N4 3 C2 H4 H3 CONECT C5 4 N1 C6 H5 H11 CONECT C6 4 C7 C5 H6 H12 CONECT S9 4 N3 N10 O11 O12 CONECT N10 3 S9 H7 H8 CONECT O11 1 S9 CONECT O12 1 S9 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N10 CONECT H8 1 N10 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H3 1 N4 CONECT H11 1 C5 CONECT H12 1 C6 END HET 0VY 24 HETNAM 0VY N'-sulfamoylpyrrolidine-1-carboximidamide FORMUL 0VY C5 H12 N4 O2 S1 RESIDUE 0VZ 26 CONECT C2 3 S1 N3 N4 CONECT C11 3 C5 O12 O13 CONECT C14 4 C15 O13 H1 H2 CONECT C15 4 C14 H3 H4 H5 CONECT S1 2 C2 C6 CONECT N3 2 C2 S7 CONECT N4 3 C2 C5 H6 CONECT C5 4 C11 N4 C6 H7 CONECT C6 4 S1 C5 H8 H9 CONECT S7 4 N3 N8 O9 O10 CONECT N8 3 S7 H10 H11 CONECT O9 1 S7 CONECT O10 1 S7 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 N4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 N8 CONECT H11 1 N8 END HET 0VZ 26 HETNAM 0VZ ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-car HETNAM 2 0VZ boxylate FORMUL 0VZ C6 H11 N3 O4 S2 RESIDUE 0W0 69 CONECT C 3 CA O H1 CONECT CA 4 C N C23 H2 CONECT N 3 CA C24 H3 CONECT O 1 C CONECT C2 3 C1 C3 H4 CONECT C21 3 C35 S20 H5 CONECT C1 3 C2 C6 N5 CONECT C35 3 C21 C26 N18 CONECT C3 3 C2 C14 O4 CONECT C19 3 N18 N36 S20 CONECT C11 3 C6 C10 H6 CONECT C8 3 C9 N7 H7 CONECT C6 3 C1 C11 N7 CONECT C9 3 C8 C10 O13 CONECT C10 3 C11 C9 O12 CONECT C26 3 C35 C24 N27 CONECT C14 3 C3 N15 O16 CONECT C24 3 N C26 O25 CONECT C30 3 C29 O34 O33 CONECT C31 4 C29 H8 H9 H10 CONECT C32 4 C29 H11 H12 H13 CONECT C37 4 C23 N15 H14 H15 CONECT C23 4 CA C37 N22 H16 CONECT C29 4 C30 C31 C32 O28 CONECT N5 2 C1 O4 CONECT N18 2 C35 C19 CONECT N27 2 C26 O28 CONECT N7 3 C8 C6 O17 CONECT N36 3 C19 H17 H18 CONECT N15 3 C14 C37 H19 CONECT N22 3 C23 S38 H20 CONECT O34 2 C30 H21 CONECT O41 2 S38 H24 CONECT O12 1 C10 CONECT O16 1 C14 CONECT O25 1 C24 CONECT O33 1 C30 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O4 2 C3 N5 CONECT O13 2 C9 H22 CONECT O17 2 N7 H23 CONECT O28 2 C29 N27 CONECT S20 2 C21 C19 CONECT S38 4 N22 O41 O39 O40 CONECT H1 1 C CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 C2 CONECT H5 1 C21 CONECT H6 1 C11 CONECT H7 1 C8 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C23 CONECT H17 1 N36 CONECT H18 1 N36 CONECT H19 1 N15 CONECT H20 1 N22 CONECT H21 1 O34 CONECT H22 1 O13 CONECT H23 1 O17 CONECT H24 1 O41 END HET 0W0 69 HETNAM 0W0 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihyd HETNAM 2 0W0 roxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5- HETNAM 3 0W0 formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2 HETNAM 4 0W0 ,6,9-triazadodec-8-en-12-oic acid FORMUL 0W0 C22 H24 N8 O13 S2 RESIDUE 0W1 21 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAJ CONECT OAD 2 CAH H1 CONECT CAJ 3 CAH CAE SAG CONECT CAE 3 CAJ CAK H2 CONECT SAG 2 CAJ CAL CONECT CAL 3 SAG CAK NAM CONECT CAK 3 CAE CAL CAI CONECT CAI 3 CAK CAA NAF CONECT CAA 4 CAI H3 H4 H5 CONECT NAF 2 CAI NAM CONECT NAM 3 CAL NAF CAB CONECT CAB 4 NAM H6 H7 H8 CONECT H1 1 OAD CONECT H2 1 CAE CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB END HET 0W1 21 HETNAM 0W1 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid FORMUL 0W1 C8 H8 N2 O2 S1 RESIDUE 0W2 71 CONECT C5 4 N3 C4 C66 H1 CONECT C6 3 N3 N4 O1 CONECT N1 3 C11 N2 C1 CONECT C2 4 C1 C3 H2 H3 CONECT N3 3 C5 C6 H4 CONECT C4 3 C5 O2 N2 CONECT C11 3 N1 C12 C16 CONECT C12 3 C11 C13 F1 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C31 4 N4 C36 C32 H9 CONECT N4 3 C6 C31 H10 CONECT O1 1 C6 CONECT C66 4 C5 H11 H12 H13 CONECT O2 1 C4 CONECT N2 3 N1 C4 C3 CONECT F1 1 C12 CONECT C1 4 N1 C2 C21 H14 CONECT C21 3 C1 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C24 3 C25 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C21 C23 CL1 CONECT CL1 1 C22 CONECT C3 4 C2 N2 H19 H20 CONECT C36 4 C31 C37 C35 H21 CONECT C37 4 C36 C38 H22 H23 CONECT C38 4 C37 C40 C39 H24 CONECT C40 4 C38 C32 H25 H26 CONECT C32 4 C31 C40 C33 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 4 C33 C39 C35 H30 CONECT C39 4 C38 C34 H31 H32 CONECT C35 4 C36 C34 H33 H34 CONECT H1 1 C5 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C31 CONECT H10 1 N4 CONECT H11 1 C66 CONECT H12 1 C66 CONECT H13 1 C66 CONECT H14 1 C1 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C38 CONECT H25 1 C40 CONECT H26 1 C40 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C35 CONECT H34 1 C35 END HET 0W2 71 HETNAM 0W2 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)py HETNAM 2 0W2 razolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tric HETNAM 3 0W2 yclo[3.3.1.1~3,7~]dec-2-yl]urea FORMUL 0W2 C29 H34 Cl1 F1 N4 O2 RESIDUE 0W3 122 CONECT O0 2 C2 C4 CONECT O1 2 C3 C5 CONECT C2 4 O0 C3 C6 H2 CONECT O2 2 C11 HO2 CONECT C3 4 O1 C2 C7 C10 CONECT O3 2 C14 HO3 CONECT C4 4 O0 C8 C11 C13 CONECT O4 2 C17 HO4 CONECT C5 4 O1 C9 C12 H5 CONECT O5 1 C26 CONECT C6 4 C2 C8 H6 H6A CONECT O6 1 C27 CONECT C7 4 C3 C9 H7 H7A CONECT O7 1 C42 CONECT C8 4 C4 C6 H8 H8A CONECT O8 2 C42 HO8 CONECT C9 4 C5 C7 H9 H9A CONECT C10 4 C3 H10 H10A H10B CONECT C11 4 O2 C4 C15 H11 CONECT C12 4 C5 C14 H12 H12A CONECT C13 4 C4 H13 H13A H13B CONECT C14 4 O3 C12 C16 H14 CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 O4 C16 C19 H17 CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C17 C20 C21 H19 CONECT C20 3 C19 C22 H20 CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C28 C33 H24 CONECT C25 4 C26 C28 C34 H25 CONECT C26 3 O5 C25 C30 CONECT C27 3 O6 C29 C30 CONECT C28 4 C24 C25 H28 H28A CONECT C29 4 C27 C31 C36 H29 CONECT C30 4 C26 C27 H30 H30A CONECT C31 4 C29 C32 H31 H31A CONECT C32 4 C31 C35 C38 H32 CONECT C33 4 C24 H33 H33A H33B CONECT C34 4 C25 H34 H34A H34B CONECT C35 4 C32 C37 H35 H35A CONECT C36 4 C29 H36 H36A H36B CONECT C37 4 C35 C39 C40 H37 CONECT C38 4 C32 H38 H38A H38B CONECT C39 4 C37 C41 H39 H39A CONECT C40 4 C37 H40 H40A H40B CONECT C41 4 C39 C42 H41 H41A CONECT C42 3 O7 O8 C41 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 END HET 0W3 122 HETSYN 0W3 Ionomycin HETNAM 0W3 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy- HETNAM 2 0W3 22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimet HETNAM 3 0W3 hyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-hepta HETNAM 4 0W3 methyl-9,11-dioxodocos-16-enoic acid FORMUL 0W3 C41 H72 O9 RESIDUE 0W5 37 CONECT O1 1 C2 CONECT C2 3 O1 C27 OXT CONECT C27 3 C2 C28 H28 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C31 H31 CONECT C31 4 C30 C32 H32 H33 CONECT C32 4 C31 C33 H34 H35 CONECT C33 4 C32 C34 H36 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 C38 H42 CONECT C37 4 C36 H43 H44 H45 CONECT C38 4 C36 H46 H47 H48 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C33 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C37 CONECT H44 1 C37 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 0W5 37 HETNAM 0W5 (2E,4E)-11-methyldodeca-2,4-dienoic acid FORMUL 0W5 C13 H22 O2 RESIDUE 0W6 19 CONECT N14 3 C15 H10 H2 CONECT C15 4 N14 C16 C17 H11 CONECT C16 4 C15 H12 H13 H14 CONECT C17 4 C15 C18 H15 H16 CONECT C18 4 C17 C19 H17 H18 CONECT C19 3 C18 O20 OXT CONECT O20 1 C19 CONECT H10 1 N14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT OXT 2 C19 HXT CONECT HXT 1 OXT CONECT H2 1 N14 END HET 0W6 19 HETSYN 0W6 (2E,4S)-4-aminopent-2-enoic acid, Bound form HETNAM 0W6 (4S)-4-aminopentanoic acid FORMUL 0W6 C5 H11 N1 O2 RESIDUE 0W7 41 CONECT O17 1 C14 CONECT C14 3 O17 N15 C13 CONECT N15 3 C14 C16 H1 CONECT C16 3 N15 C19 C23 CONECT C19 3 C16 C20 H2 CONECT C20 3 C19 C21 H3 CONECT C23 3 C16 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C20 C22 H6 CONECT C13 4 C14 C2 H7 H8 CONECT C2 3 C13 N3 N1 CONECT N3 3 C2 C4 H9 CONECT C4 3 N3 O18 C5 CONECT O18 1 C4 CONECT C5 3 C4 C6 H10 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 C8 C12 CONECT C8 4 N7 C9 H11 H12 CONECT C12 4 N7 C11 H13 H14 CONECT C11 4 C12 O10 H15 H16 CONECT O10 2 C11 C9 CONECT C9 4 C8 O10 H17 H18 CONECT H1 1 N15 CONECT H2 1 C19 CONECT H3 1 C20 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N3 CONECT H10 1 C5 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C9 END HET 0W7 41 HETNAM 0W7 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]- HETNAM 2 0W7 N-phenylacetamide FORMUL 0W7 C16 H18 N4 O3 RESIDUE 0W8 22 CONECT O 1 C8 CONECT C8 3 O N N1 CONECT N 3 C8 C1 C2 CONECT C1 4 N C H3 H4 CONECT C 4 C1 H2 H H1 CONECT N1 3 C8 C7 H9 CONECT C7 3 N1 C2 C6 CONECT C2 3 N C7 C3 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C2 C4 H8 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C CONECT H 1 C CONECT H1 1 C CONECT H9 1 N1 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 END HET 0W8 22 HETNAM 0W8 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one FORMUL 0W8 C9 H10 N2 O1 RESIDUE 0WA 30 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C7 F6 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C2 N9 CONECT C10 3 N9 N11 S14 CONECT C13 3 C12 S14 H3 CONECT C15 3 C20 C12 C16 CONECT C17 3 C16 N18 H4 CONECT C20 3 C15 C19 H5 CONECT O1 2 C2 H6 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H7 CONECT F6 1 C5 CONECT N9 3 C8 C10 H8 CONECT N11 2 C10 C12 CONECT C12 3 C13 C15 N11 CONECT S14 2 C10 C13 CONECT C16 3 C15 C17 H9 CONECT N18 2 C17 C19 CONECT C19 3 C20 N18 H10 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 O1 CONECT H7 1 C3 CONECT H8 1 N9 CONECT H9 1 C16 CONECT H10 1 C19 END HET 0WA 30 HETNAM 0WA 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}ph HETNAM 2 0WA enol FORMUL 0WA C14 H10 F1 N3 O1 S1 RESIDUE 0WB 32 CONECT C7 3 C5 C8 H1 CONECT C2 3 O1 C3 C8 CONECT C10 3 N9 N11 S14 CONECT C4 3 C3 C5 H2 CONECT O1 2 C2 H3 CONECT C3 3 C2 C4 H4 CONECT C5 3 C7 C4 F6 CONECT F6 1 C5 CONECT C8 3 C7 C2 N9 CONECT N9 3 C10 C8 H5 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C15 CONECT C13 3 C12 S14 H6 CONECT S14 2 C10 C13 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H8 CONECT C19 3 C18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT C21 2 C17 N22 CONECT N22 1 C21 CONECT H1 1 C7 CONECT H2 1 C4 CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 N9 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 END HET 0WB 32 HETNAM 0WB 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl HETNAM 2 0WB }benzonitrile FORMUL 0WB C16 H10 F1 N3 O1 S1 RESIDUE 0WC 43 CONECT C4 2 C5 C2 CONECT C5 2 C4 C6 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 H1 CONECT C8 3 C7 C9 H2 CONECT C10 4 C9 C11 H3 H4 CONECT N12 3 C13 C15 C11 CONECT C13 3 N12 C9 C14 CONECT C15 3 N12 C21 N16 CONECT C17 3 N16 N18 N19 CONECT C20 3 C21 N19 H5 CONECT C21 3 C15 C20 CL CONECT C26 3 C25 S27 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C2 4 C4 C1 O3 C23 CONECT O3 2 C2 H10 CONECT C9 3 C8 C10 C13 CONECT C11 4 C10 N12 H11 H12 CONECT C14 3 C6 C13 H13 CONECT N16 2 C15 C17 CONECT N18 3 C17 H14 H15 CONECT N19 2 C17 C20 CONECT CL 1 C21 CONECT C23 3 C2 N24 S27 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H16 CONECT S27 2 C26 C23 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C20 CONECT H6 1 C26 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C14 CONECT H14 1 N18 CONECT H15 1 N18 CONECT H16 1 C25 END HET 0WC 43 HETNAM 0WC (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro- HETNAM 2 0WC 1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol FORMUL 0WC C19 H16 Cl1 N5 O1 S1 RESIDUE 0WD 78 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H1 H2 CONECT C3N 3 C7N C2N C4N CONECT C2N 3 C3N N1N H3 CONECT C4N 4 C3N C5N H4 H30 CONECT C5N 3 C4N C6N H5 CONECT C6N 3 C5N N1N H6 CONECT N1N 3 C2N C6N C1M CONECT C1M 4 N1N C2M O4M H7 CONECT C2M 4 C1M O2M C3M H8 CONECT O2M 2 C2M H9 CONECT C3M 4 C2M O3M C4M H10 CONECT O3M 2 C3M H11 CONECT O4M 2 C1M C4M CONECT C4M 4 C3M O4M C5M H12 CONECT C5M 4 C4M O5M H13 H14 CONECT O5M 2 C5M PN CONECT PN 4 O5M O1N O2N O3P CONECT O1N 2 PN H15 CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA H16 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H17 H18 CONECT C4B 4 C5B C3B O4B H19 CONECT C3B 4 C4B O3B C2B H20 CONECT O3B 2 C3B P2' CONECT P2' 4 O3B OP2 OP1 OP3 CONECT OP2 2 P2' H21 CONECT OP1 2 P2' H22 CONECT OP3 1 P2' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H23 CONECT C2B 4 C3B C1B O2B H24 CONECT O2B 2 C2B H25 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H26 CONECT N1A 2 C2A C6A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H27 H28 CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H29 CONECT H1 1 N7N CONECT H2 1 N7N CONECT H3 1 C2N CONECT H4 1 C4N CONECT H5 1 C5N CONECT H6 1 C6N CONECT H7 1 C1M CONECT H8 1 C2M CONECT H9 1 O2M CONECT H10 1 C3M CONECT H11 1 O3M CONECT H12 1 C4M CONECT H13 1 C5M CONECT H14 1 C5M xxCONECT H15 1 O1N xxCONECT H16 1 O2A CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C4B CONECT H20 1 C3B xxCONECT H21 1 OP2 xxCONECT H22 1 OP1 CONECT H23 1 C1B CONECT H24 1 C2B CONECT H25 1 O2B CONECT H26 1 C2A CONECT H27 1 N6A CONECT H28 1 N6A CONECT H29 1 C8A CONECT H30 1 C4N END HET 0WD 78 HETNAM 0WD [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4 HETNAM 2 0WD -bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] HETNAM 3 0WD [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosp HETNAM 4 0WD honooxy-oxolan-2-yl]methyl hydrogen phosphate FORMUL 0WD C21 H30 N7 O17 P3 RESIDUE 0WE 51 CONECT O2 1 C1 CONECT C1 3 O2 C17 N3 CONECT C17 4 C1 C18 H1 H2 CONECT C18 4 C17 C19 H3 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H5 CONECT C23 3 C24 C26 C22 CONECT C26 4 C23 C25 H6 H7 CONECT C25 4 C26 C37 H8 H9 CONECT C20 3 C19 N21 H10 CONECT N21 2 C20 C22 CONECT C22 3 C23 N21 N36 CONECT N36 3 C22 C37 H11 CONECT C37 3 C25 N36 O28 CONECT O28 1 C37 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 O10 C7 CONECT O10 2 C6 C9 CONECT C9 3 O10 C8 C14 CONECT C8 3 C9 C7 C11 CONECT C7 3 C6 C8 C38 CONECT C38 4 C7 H17 H18 H19 CONECT C14 3 C9 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C8 C12 H23 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C24 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C20 CONECT H11 1 N36 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 C38 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0WE 51 HETNAM 0WE N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-ox HETNAM 2 0WE o-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide FORMUL 0WE C22 H23 N3 O3 RESIDUE 0WF 53 CONECT C1 4 C2 H3 H4 H2 CONECT C2 4 C1 C3 N5 H5 CONECT C3 3 C2 N1 N4 CONECT N1 3 C3 C4 H1 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N2 H6 CONECT N2 2 C6 N3 CONECT N3 3 N2 C7 C8 CONECT C7 3 C5 N3 N4 CONECT N4 2 C3 C7 CONECT C8 4 N3 C9 C12 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C8 C11 H15 H14 CONECT N5 3 C2 C13 C15 CONECT C13 4 N5 C14 H17 H16 CONECT C14 4 C13 C15 O2 H18 CONECT C15 4 N5 C14 H19 H20 CONECT O2 2 C14 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C12 CONECT H14 1 C12 CONECT H17 1 C13 CONECT H16 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 END HET 0WF 53 HETNAM 0WF 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]- HETNAM 2 0WF 1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL 0WF C21 H25 N5 O2 RESIDUE 0WG 40 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C23 CONECT C3 3 N2 N4 C18 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C7 CONECT N6 3 C5 H4 H5 CONECT C7 3 C5 C8 C10 CONECT C8 4 C7 N9 H6 H7 CONECT N9 3 C8 H8 H9 CONECT C10 3 C7 C11 C18 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 BR1 CONECT BR1 1 C16 CONECT C18 3 C3 C10 C19 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H15 H16 H17 CONECT C23 3 N2 N21 O24 CONECT O24 1 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N6 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N9 CONECT H9 1 N9 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET 0WG 40 HETNAM 0WG 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylp HETNAM 2 0WG yrido[2,3-d]pyrimidine-2,4(1H,3H)-dione FORMUL 0WG C16 H16 Br1 N5 O2 RESIDUE 0WH 53 CONECT C 3 N N01 C21 CONECT F 1 C20 CONECT N 2 C C23 CONECT O 1 C12 CONECT C01 4 N01 H01 H01A H01B CONECT F01 1 C20 CONECT N01 3 C C01 C02 CONECT C02 3 N01 C03 H02 CONECT F02 1 C20 CONECT N02 3 C07 C08 C12 CONECT C03 3 C02 C04 C21 CONECT N03 3 C22 HN03 HN0A CONECT C04 3 C03 C05 C11 CONECT N04 2 C22 C23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 N02 C06 C10 CONECT C08 4 N02 C09 H08 H191 CONECT C09 4 C08 C10 H09 H20 CONECT C10 3 C07 C09 C11 CONECT C11 3 C04 C10 H11 CONECT C12 3 O N02 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 4 F F01 F02 C18 CONECT C21 3 C C03 C22 CONECT C22 3 N03 N04 C21 CONECT C23 3 N N04 H23 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H191 1 C08 CONECT H20 1 C09 END HET 0WH 53 HETNAM 0WH 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl) HETNAM 2 0WH -2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)pheny HETNAM 3 0WH l]ethanone FORMUL 0WH C24 H20 F3 N5 O1 RESIDUE 0WK 28 CONECT C1 4 C2 O5 H1 H2 CONECT C2 4 C1 C3 O2 H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O2 2 C2 H9 CONECT O3 2 C3 H10 CONECT O4 2 C4 H11 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H12 CONECT O3P 2 P H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O2 CONECT H10 1 O3 CONECT H11 1 O4 xxCONECT H12 1 O2P xxCONECT H13 1 O3P END HET 0WK 28 HETNAM 0WK 1,5-anhydro-6-O-phosphono-D-glucitol FORMUL 0WK C6 H13 O8 P1 RESIDUE 0WL 50 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 N20 H2 CONECT C3 3 C1 N21 H3 CONECT C4 3 C5 N22 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 N23 N24 CONECT C7 3 C16 N20 N21 CONECT C8 3 C5 N25 O27 CONECT C9 3 C19 N23 N25 CONECT C10 4 C11 C12 H5 H6 CONECT C11 4 C10 C13 H7 H8 CONECT C12 4 C10 C17 H9 H10 CONECT C13 4 C11 C17 H11 H12 CONECT C14 4 C16 N26 H13 H14 CONECT C15 4 C16 N26 H15 H16 CONECT C16 4 C7 C14 C15 H17 CONECT C17 4 C12 C13 N24 H18 CONECT C18 4 C19 H19 H20 H21 CONECT C19 4 C9 C18 N26 H22 CONECT N20 2 C2 C7 CONECT N21 2 C3 C7 CONECT N22 2 C4 N24 CONECT N23 2 C6 C9 CONECT N24 3 C6 C17 N22 CONECT N25 3 C8 C9 H23 CONECT N26 3 C14 C15 C19 CONECT O27 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 N25 END HET 0WL 50 HETNAM 0WL 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-y HETNAM 2 0WL l]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL 0WL C19 H23 N7 O1 RESIDUE 0WM 59 CONECT C1 3 N2 N3 H1 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 N26 CONECT C8 3 C6 C7 H8 CONECT C9 3 C7 C10 O20 CONECT C10 3 C5 C9 H10 CONECT N11 3 C4 C16 HN11 CONECT C12 3 C13 C14 CL1 CONECT C13 3 C12 C15 F18 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 N11 C14 C17 CONECT C17 3 C15 C16 H17 CONECT F18 1 C13 CONECT CL1 1 C12 CONECT O20 2 C9 C21 CONECT C21 4 O20 C22 C25 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C21 C24 H25 H25A CONECT N26 3 C7 C27 HN26 CONECT C27 3 N26 C28 O29 CONECT C28 3 C27 C30 H28 CONECT O29 1 C27 CONECT C30 3 C28 C31 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 0WM 59 HETSYN 0WM Afatinib HETNAM 0WM (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetr HETNAM 2 0WM ahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)b HETNAM 3 0WM ut-2-enamide FORMUL 0WM C24 H25 Cl1 F1 N5 O3 RESIDUE 0WN 61 CONECT C1 3 N2 N3 H1 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 N26 CONECT C8 3 C6 C7 H2 CONECT C9 3 C7 C10 O20 CONECT C10 3 C5 C9 H3 CONECT N11 3 C4 C16 H4 CONECT C12 3 C13 C14 CL1 CONECT C13 3 C12 C15 F18 CONECT C14 3 C12 C16 H5 CONECT C15 3 C13 C17 H6 CONECT C16 3 N11 C14 C17 CONECT C17 3 C15 C16 H7 CONECT F18 1 C13 CONECT CL1 1 C12 CONECT O20 2 C9 C21 CONECT C21 4 O20 C22 C25 H8 CONECT C22 4 C21 O23 H9 H10 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H11 H12 CONECT C25 4 C21 C24 H13 H14 CONECT N26 3 C7 C27 H15 CONECT C27 3 N26 C28 O29 CONECT C28 4 C27 C30 H16 H17 CONECT O29 1 C27 CONECT C30 4 C28 C31 H18 H19 CONECT C31 4 C30 N32 H20 H21 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H23 H24 H25 CONECT C34 4 N32 H26 H27 H28 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 N11 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 N26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C34 END HET 0WN 61 HETSYN 0WN Afatinib, bound form HETNAM 0WN N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydr HETNAM 2 0WN ofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butana HETNAM 3 0WN mide FORMUL 0WN C24 H27 Cl1 F1 N5 O3 RESIDUE 0WO 50 CONECT C 3 O CA OXT CONECT N 3 CA CAU HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA NAP SAR HB CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT OAH 2 CAT HOAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAK CAW HAM CONECT NAN 2 OAQ CAX CONECT NAP 3 CB CBB HNAP CONECT OAQ 2 NAN CAV CONECT SAR 2 CB CBC CONECT CAT 3 OAE OAH CBB CONECT CAU 3 N OAF CAY CONECT CAV 3 CAA OAQ CAY CONECT CAW 3 CAL CAM CAX CONECT CAX 3 NAN CAW CAY CONECT CAY 3 CAU CAV CAX CONECT CBB 4 NAP CAT CBC HBB CONECT CBC 4 CAB CAC SAR CBB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HBB 1 CBB END HET 0WO 50 HETSYN 0WO Oxacillin, hydroxylated form HETNAM 0WO (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4 HETNAM 2 0WO -yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidin HETNAM 3 0WO e-4-carboxylic acid FORMUL 0WO C19 H21 N3 O6 S1 RESIDUE 0WP 56 CONECT C1 3 C2 O3 N12 CONECT C2 3 C1 C4 C8 CONECT O3 1 C1 CONECT C4 3 C2 C5 F10 CONECT C5 3 C4 C6 N11 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C8 H2 CONECT C8 3 C2 C7 F9 CONECT F9 1 C8 CONECT F10 1 C4 CONECT N11 3 C5 C13 H3 CONECT N12 3 C1 C24 H4 CONECT C13 3 N11 C14 O15 CONECT C14 3 C13 C16 C20 CONECT O15 1 C13 CONECT C16 3 C14 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 C21 CONECT C20 3 C14 C19 H8 CONECT C21 4 C19 C22 C23 C33 CONECT C22 4 C21 H9 H10 H11 CONECT C23 4 C21 H12 H13 H14 CONECT C24 3 N12 C25 C29 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 N28 N32 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 H16 CONECT C30 3 C26 N31 O35 CONECT N31 3 C30 N32 H17 CONECT N32 2 C27 N31 CONECT C33 2 C21 N34 CONECT N34 1 C33 CONECT O35 2 C30 C36 CONECT C36 4 O35 H18 H19 H20 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 N11 CONECT H4 1 N12 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 N31 CONECT H18 1 C36 CONECT H19 1 C36 CONECT H20 1 C36 END HET 0WP 56 HETNAM 0WP 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N HETNAM 2 0WP -(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide FORMUL 0WP C25 H20 F2 N6 O3 RESIDUE 0WR 78 CONECT C1 4 C2 H1 H2 H3 CONECT N1 3 C6 C7 C9 CONECT O1 2 C17 C18 CONECT C2 4 C1 O2 C3 C4 CONECT N2 2 C10 C11 CONECT O2 2 C2 H5 CONECT C3 4 C2 H6 H7 H8 CONECT N3 3 C10 C12 C13 CONECT C4 4 C2 C5 C8 H9 CONECT N4 2 C12 C14 CONECT C5 4 C4 C6 H10 H11 CONECT N5 2 C14 C15 CONECT C6 4 N1 C5 H12 H13 CONECT N6 3 C15 C16 C19 CONECT C7 4 N1 C8 H14 H15 CONECT C8 4 C4 C7 H16 H17 CONECT C9 4 N1 C10 H18 H19 CONECT C10 3 N2 N3 C9 CONECT C11 3 N2 C12 C15 CONECT C12 3 N3 N4 C11 CONECT C13 4 N3 H20 H21 H22 CONECT C14 3 N4 N5 N7 CONECT C15 3 N5 N6 C11 CONECT C16 4 N6 C17 H23 H24 CONECT C17 4 O1 C16 H25 H26 CONECT C18 4 O1 C19 H27 H28 CONECT C19 4 N6 C18 H29 H30 CONECT N7 3 C14 C20 C26 CONECT C20 3 N7 C21 C25 CONECT C21 3 C20 C22 H31 CONECT C22 3 C21 C23 H32 CONECT C23 3 C22 C24 H33 CONECT C24 3 C23 C25 H34 CONECT C25 3 C20 C24 N8 CONECT N8 2 C25 C26 CONECT C26 3 N7 N8 N9 CONECT N9 3 C26 C27 C28 CONECT C27 4 N9 H35 H36 H37 CONECT C28 4 N9 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 O2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C28 CONECT H39 1 C28 CONECT H40 1 C28 END HET 0WR 78 HETNAM 0WR 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-met HETNAM 2 0WR hyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4 HETNAM 3 0WR -yl]propan-2-ol FORMUL 0WR C28 H39 N9 O2 RESIDUE 0WS 21 CONECT C5 3 C4 C1 H4 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C6 N CONECT C4 3 C5 N H3 CONECT C6 3 C3 C8 N1 CONECT O 2 C H1 CONECT C1 3 C5 C2 C CONECT O1 1 C CONECT C 3 O C1 O1 CONECT N 2 C3 C4 CONECT C8 3 C6 C7 H6 CONECT C7 3 C8 N2 H5 CONECT N2 3 C7 N1 H CONECT N1 2 C6 N2 CONECT H4 1 C5 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H1 1 O CONECT H6 1 C8 CONECT H5 1 C7 CONECT H 1 N2 END HET 0WS 21 HETNAM 0WS 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid FORMUL 0WS C9 H7 N3 O2 RESIDUE 0WT 44 CONECT CL1 1 C4 CONECT C4 3 CL1 C5 C3 CONECT C5 3 C4 C10 N1 CONECT C10 4 C5 C11 H1 H2 CONECT C11 4 C10 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 N13 N7 CONECT N13 3 C6 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 C18 C15 H9 CONECT C18 4 C16 N19 C15 H10 CONECT N19 3 C18 H11 H12 CONECT C15 4 C16 C18 C14 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 O20 CONECT N9 2 C8 C2 CONECT C2 3 N1 C3 N9 CONECT O20 2 C8 C21 CONECT C21 3 O20 C26 C22 CONECT C26 3 C21 N25 H17 CONECT N25 2 C26 C24 CONECT C24 3 N25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C26 CONECT H18 1 C24 CONECT H19 1 C22 END HET 0WT 44 HETNAM 0WT (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H HETNAM 2 0WT -pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan HETNAM 3 0WT -6-amine FORMUL 0WT C17 H18 Cl1 N7 O1 RESIDUE 0WU 25 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 C8 H3 CONECT C6 4 C5 C1 H4 H5 CONECT C7 4 C2 H6 H7 H8 CONECT C8 3 C5 C9 C10 CONECT C9 3 C8 H9 H10 CONECT C10 4 C8 H11 H12 H13 CONECT C3 3 C4 C2 H14 CONECT C1 3 C6 O1 C2 CONECT O1 1 C1 CONECT C2 3 C7 C3 C1 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C3 END HET 0WU 25 HETSYN 0WU S-carvone HETNAM 0WU (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 0WU C10 H14 O1 RESIDUE 0WV 23 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H2 CONECT C7 4 C2 H3 H4 H5 CONECT C8 3 C5 C9 C10 CONECT C9 3 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C3 3 C4 C2 H11 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 H12 CONECT C2 3 C7 C3 C1 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C3 CONECT H12 1 O1 END HET 0WV 23 HETNAM 0WV 2-methyl-5-(prop-1-en-2-yl)phenol FORMUL 0WV C10 H12 O1 RESIDUE 0WW 59 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 C23 H15 H16 CONECT O1 1 C7 CONECT C14 4 C1 C15 C19 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C15 C17 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C19 4 C14 C18 H26 H27 CONECT S1 2 C20 C23 CONECT C20 3 S1 C21 H28 CONECT C21 3 C20 C22 H29 CONECT C22 3 C21 C23 H30 CONECT C23 3 C13 S1 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C22 END HET 0WW 59 HETNAM 0WW 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylm HETNAM 2 0WW ethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8- HETNAM 3 0WW one FORMUL 0WW C23 H28 N6 O1 S1 RESIDUE 0WX 68 CONECT C2 3 O14 N3 C1 CONECT O14 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N5 H2 CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H3 H4 CONECT C19 4 C18 N20 H5 H26 CONECT N20 3 C19 C21 H27 CONECT C21 4 N20 C22 H6 H7 CONECT C22 4 C21 C27 C23 H8 CONECT C27 4 C22 C26 H9 H10 CONECT C26 4 C27 C25 H11 H12 CONECT C25 4 C26 C24 H13 H14 CONECT C24 4 C25 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C9 3 C10 N11 C8 CONECT N11 3 C9 C12 H19 CONECT C12 3 N11 N16 N13 CONECT N16 3 C12 C17 H20 CONECT C17 4 N16 H21 H22 C3 CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H25 CONECT C1 3 C2 C6 C7 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 N11 CONECT H20 1 N16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H25 1 C7 CONECT C3 4 C17 N1 H23 H24 CONECT N1 3 C3 C11 C16 CONECT C11 4 N1 C13 H28 H29 CONECT C13 4 C11 O1 H30 H31 CONECT O1 2 C13 C15 CONECT C15 4 O1 C16 H32 H33 CONECT C16 4 N1 C15 H34 H35 CONECT H26 1 C19 CONECT H27 1 N20 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C13 CONECT H31 1 C13 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C16 CONECT H35 1 C16 END HET 0WX 68 HETNAM 0WX 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4 HETNAM 2 0WX -yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazoli HETNAM 3 0WX n-8-one FORMUL 0WX C24 H35 N7 O2 RESIDUE 0WY 67 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 N7 CONECT N3 3 C6 C7 H9 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H11 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H13 CONECT C13 4 N6 C20 H14 H15 CONECT O1 1 C7 CONECT C14 4 C1 C15 C19 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C14 C18 H25 H26 CONECT N7 3 C6 H27 H28 CONECT C20 4 C13 C21 H29 H30 CONECT C21 3 C20 C23 C25 CONECT C22 3 C23 C24 H31 CONECT C23 3 C21 C22 H32 CONECT C24 3 C22 C26 H33 CONECT C25 3 C21 C26 H34 CONECT C26 3 C24 C25 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 N4 CONECT H13 1 N6 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 N7 CONECT H28 1 N7 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 END HET 0WY 67 HETNAM 0WY 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phen HETNAM 2 0WY ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin- HETNAM 3 0WY 8-one FORMUL 0WY C26 H33 N7 O1 RESIDUE 0WZ 31 CONECT C4 3 C3 C5 H1 CONECT C3 3 C4 N2 H2 CONECT N2 3 C3 N1 CE2 CONECT C5 3 C4 N1 H3 CONECT N1 2 N2 C5 CONECT N 3 CA H4 H5 CONECT CA 4 N CB C H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CE1 3 CD1 CZ H11 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ H12 CONECT CE2 3 N2 CZ CD2 CONECT CD2 3 CG CE2 H13 CONECT C 3 CA O1 OXT CONECT O1 1 C CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CD1 CONECT H11 1 CE1 CONECT H12 1 OH CONECT H13 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0WZ 31 HETNAM 0WZ 3-(1H-pyrazol-1-yl)-L-tyrosine FORMUL 0WZ C12 H13 N3 O3 RESIDUE 0X1 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 O28 CONECT C3 3 C8 C9 H3 CONECT C4 3 C7 N18 H4 CONECT C5 3 C7 C10 C13 CONECT C6 3 C1 C8 C14 CONECT C7 3 C4 C5 C17 CONECT C8 3 C3 C6 N20 CONECT C9 3 C2 C3 H9 CONECT C10 3 C5 C11 O24 CONECT C11 3 C10 C16 N18 CONECT C12 3 C15 N20 N37 CONECT C13 4 C5 N19 H113 H213 CONECT C14 3 C6 C15 H14 CONECT C15 3 C12 C14 N19 CONECT C16 4 C11 H116 H216 H316 CONECT C17 4 C7 O26 H117 H217 CONECT N18 2 C4 C11 CONECT N19 3 C13 C15 HN19 CONECT N20 3 C8 C12 C25 CONECT O21 2 P27 H21 CONECT O22 1 P27 CONECT O23 2 P27 H22 CONECT O24 2 C10 HO24 CONECT C25 3 N20 N35 O36 CONECT O26 2 C17 P27 CONECT P27 4 O21 O22 O23 O26 CONECT O28 2 C2 C29 CONECT C29 3 O28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT N35 3 C25 N37 HN35 CONECT O36 1 C25 CONECT N37 2 C12 N35 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H14 1 C14 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HN19 1 N19 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN35 1 N35 xxCONECT H21 1 O21 xxCONECT H22 1 O23 END HET 0X1 59 HETNAM 0X1 (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1, HETNAM 2 0X1 2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3 HETNAM 3 0X1 -yl)methyl dihydrogen phosphate FORMUL 0X1 C24 H22 N5 O7 P1 RESIDUE 0X2 26 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C1 H1 CONECT C11 3 C12 N2 O2 CONECT C7 3 C4 N1 O1 CONECT C8 3 C9 C12 N1 CONECT C9 4 C8 C10 H2 H3 CONECT C10 3 C9 N2 H4 CONECT C12 3 C11 C8 H5 CONECT N1 3 C7 C8 H6 CONECT N2 2 C11 C10 CONECT C3 3 C4 CL2 C2 CONECT O2 1 C11 CONECT O1 1 C7 CONECT CL2 1 C3 CONECT C2 3 C3 C1 H7 CONECT CL1 1 C5 CONECT C1 3 C6 C2 H8 CONECT H1 1 C6 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 N1 CONECT H7 1 C2 CONECT H8 1 C1 END HET 0X2 26 HETNAM 0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide FORMUL 0X2 C12 H8 Cl2 N2 O2 RESIDUE 0X3 27 CONECT CL1 1 CAH CONECT CAH 3 CL1 CAG CAI CONECT CAG 3 CAH CAO HAG CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAI FAR CAP CONECT FAR 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAG CAP NAN CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM NAT CAK CONECT NAT 3 CAL OAS OAU CONECT OAS 1 NAT CONECT OAU 1 NAT CONECT CAF 3 CAM CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAK NAC CONECT CAK 3 CAL CAD NAJ CONECT NAC 2 CAD OAB CONECT OAB 2 NAC NAJ CONECT NAJ 2 CAK OAB CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 0X3 27 HETNAM 0X3 N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol HETNAM 2 0X3 -5-amine FORMUL 0X3 C12 H6 Cl1 F1 N4 O3 RESIDUE 0X5 36 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C1 H1 CONECT C11 3 C12 N10 C16 CONECT C8 3 C4 O9 N10 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 N14 H3 CONECT C3 3 C4 C2 CL2 CONECT C1 3 C6 C2 H4 CONECT C2 3 C3 C1 H5 CONECT CL1 1 C5 CONECT O9 1 C8 CONECT N10 3 C11 C8 H6 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H7 CONECT N17 3 C15 C18 H8 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 C22 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C20 C21 H12 H13 CONECT CL2 1 C3 CONECT H1 1 C6 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 N10 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 END HET 0X5 36 HETNAM 0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4 HETNAM 2 0X5 -yl}benzamide FORMUL 0X5 C16 H13 Cl2 N3 O2 RESIDUE 0X6 37 CONECT C4 3 C5 N3 N20 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 N7 CONECT C11 3 C10 C12 CL2 CONECT C8 3 C10 N7 O9 CONECT C10 3 C11 C8 C15 CONECT C12 3 C11 C13 H3 CONECT C13 3 C14 C12 C17 CONECT N3 2 C4 C2 CONECT C1 3 C6 C2 H4 CONECT C2 3 N3 C1 H5 CONECT N7 3 C6 C8 H6 CONECT O9 1 C8 CONECT C15 3 C14 C10 CL1 CONECT CL1 1 C15 CONECT C17 2 C13 N18 CONECT N18 1 C17 CONECT CL2 1 C11 CONECT N20 3 C4 C21 H7 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C25 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C25 4 C23 C24 H11 H12 CONECT H1 1 C14 CONECT H2 1 C5 CONECT H3 1 C12 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 N7 CONECT H7 1 N20 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 END HET 0X6 37 HETNAM 0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]p HETNAM 2 0X6 yridin-4-yl}benzamide FORMUL 0X6 C17 H12 Cl2 N4 O2 RESIDUE 0X9 31 CONECT O15 1 C14 CONECT C14 3 O15 O16 C13 CONECT O16 2 C14 H1 CONECT C13 4 C14 N17 C12 H2 CONECT N17 3 C13 S18 H3 CONECT S18 4 N17 O20 N19 O21 CONECT O20 1 S18 CONECT N19 3 S18 H4 H5 CONECT O21 1 S18 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C30 H8 H9 CONECT C30 4 C11 N13 H10 H11 CONECT N13 3 C30 C31 H12 CONECT C31 3 N13 N16 N15 CONECT N16 2 C31 H13 CONECT N15 3 C31 H15 H16 CONECT H1 1 O16 CONECT H2 1 C13 CONECT H3 1 N17 CONECT H4 1 N19 CONECT H5 1 N19 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 N13 CONECT H13 1 N16 CONECT H15 1 N15 CONECT H16 1 N15 END HET 0X9 31 HETNAM 0X9 N~2~-sulfamoyl-L-arginine FORMUL 0X9 C6 H15 N5 O4 S1 RESIDUE 0XA 78 CONECT O21 1 C18 CONECT C18 3 O21 C3 N19 CONECT C3 3 C18 C2 C4 CONECT C2 3 C3 C1 H1 CONECT N19 3 C18 C20 H2 CONECT C20 4 N19 C22 C16 H3 CONECT C22 4 C20 O28 C23 H4 CONECT O28 2 C22 H5 CONECT C23 4 C22 N24 H6 H7 CONECT N24 3 C23 C25 H8 CONECT C25 4 N24 C27 C29 C26 CONECT C27 4 C25 H10 H11 H12 CONECT C29 3 C25 O33 N30 CONECT O33 2 C29 C32 CONECT C32 3 O33 C34 C31 CONECT C34 4 C32 C37 C36 C35 CONECT C37 4 C34 H13 H14 H15 CONECT C36 4 C34 H16 H17 H18 CONECT C35 4 C34 H19 H20 H21 CONECT C31 3 C32 N30 H22 CONECT N30 2 C29 C31 CONECT C26 4 C25 H23 H24 H25 CONECT C16 4 C20 O15 H26 H27 CONECT O15 2 C16 C14 CONECT C14 4 O15 C13 H28 H29 CONECT C13 3 C14 C12 H30 CONECT C12 3 C13 C11 H31 CONECT C11 4 C12 C10 H32 H33 CONECT C10 4 C11 C9 H34 H35 CONECT C9 4 C10 C8 H36 H37 CONECT C8 3 C9 O17 C5 CONECT O17 1 C8 CONECT C5 3 C8 C4 C6 CONECT C4 3 C3 C5 H38 CONECT C6 3 C5 C1 H39 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 H40 H41 H42 CONECT H1 1 C2 CONECT H2 1 N19 CONECT H3 1 C20 CONECT H4 1 C22 CONECT H5 1 O28 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 N24 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C37 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C35 CONECT H21 1 C35 CONECT H22 1 C31 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C13 CONECT H31 1 C12 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C10 CONECT H35 1 C10 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H38 1 C4 CONECT H39 1 C6 CONECT H40 1 C7 CONECT H41 1 C7 CONECT H42 1 C7 END HET 0XA 78 HETNAM 0XA (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)pro HETNAM 2 0XA pan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabi HETNAM 3 0XA cyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione FORMUL 0XA C29 H41 N3 O5 RESIDUE 0XB 27 CONECT CAH 3 CAG CAI HAH CONECT CAG 3 CAH CAO HAG CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAI FAR CAP CONECT FAR 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAG CAP NAN CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM NAT CAK CONECT NAT 3 CAL OAS OAU CONECT OAS 1 NAT CONECT OAU 1 NAT CONECT CAF 3 CAM CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAK NAC CONECT CAK 3 CAL CAD NAJ CONECT NAC 2 CAD OAB CONECT OAB 2 NAC NAJ CONECT NAJ 2 CAK OAB CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 0XB 27 HETNAM 0XB N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine FORMUL 0XB C12 H7 F1 N4 O3 RESIDUE 0XC 22 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 3 C N CB CONECT N 2 CA H3 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG CE H10 H11 CONECT CE 4 CD NZ H12 H13 CONECT NZ 3 CE H14 H15 CONECT H1 1 O CONECT H3 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 CE CONECT H13 1 CE CONECT H14 1 NZ CONECT H15 1 NZ END HET 0XC 22 HETNAM 0XC (2E)-6-amino-2-iminohexanoic acid FORMUL 0XC C6 H12 N2 O2 RESIDUE 0XD 18 CONECT CE 4 SD H1 H2 H3 CONECT SD 2 CE CG CONECT CG 4 SD CB H4 H5 CONECT CB 4 CG CA H6 H7 CONECT CA 3 CB C N CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H9 CONECT N 2 CA H10 CONECT H1 1 CE CONECT H2 1 CE CONECT H3 1 CE CONECT H4 1 CG CONECT H5 1 CG CONECT H6 1 CB CONECT H7 1 CB CONECT H9 1 O CONECT H10 1 N END HET 0XD 18 HETNAM 0XD (2E)-2-imino-4-(methylsulfanyl)butanoic acid FORMUL 0XD C5 H9 N1 O2 S1 RESIDUE 0XE 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H5 CONECT C7 3 C5 C8 O12 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT O12 2 C7 C11 CONECT C11 3 O12 C10 C14 CONECT C10 3 C9 C11 C17 CONECT C17 3 C10 O17 C16 CONECT O17 2 C17 H8 CONECT C16 3 C17 O16 C15 CONECT O16 2 C16 H9 CONECT C14 3 C11 C15 H10 CONECT C15 3 C16 C14 O18 CONECT O18 2 C15 C18 CONECT C18 4 O18 O22 C19 H11 CONECT O22 2 C18 C22 CONECT C22 4 O22 C23 C21 H12 CONECT C23 3 C22 O24 O23 CONECT O24 1 C23 CONECT O23 2 C23 H13 CONECT C19 4 C18 O19 C20 H14 CONECT O19 2 C19 H15 CONECT C20 4 C19 O20 C21 H16 CONECT O20 2 C20 H17 CONECT C21 4 C22 C20 O21 H18 CONECT O21 2 C21 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H8 1 O17 CONECT H9 1 O16 CONECT H10 1 C14 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 O23 CONECT H14 1 C19 CONECT H15 1 O19 CONECT H16 1 C20 CONECT H17 1 O20 CONECT H18 1 C21 CONECT H19 1 O21 END HET 0XE 50 HETSYN 0XE Baicalin HETNAM 0XE 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glu HETNAM 2 0XE copyranosiduronic acid FORMUL 0XE C21 H18 O11 RESIDUE 0XF 51 CONECT N3 2 C1 N4 CONECT C5 3 C6 N4 C9 CONECT C6 3 C5 C8 N7 CONECT C8 3 C6 C1 H1 CONECT C13 4 C12 H2 H3 H4 CONECT C15 3 C14 C16 H5 CONECT C20 4 C21 C26 H6 H7 CONECT C21 4 C20 C22 H8 H9 CONECT C22 4 C21 C23 H10 H11 CONECT C24 4 C26 C23 N25 H12 CONECT C26 4 C20 C24 H13 H14 CONECT C1 3 N3 C8 N2 CONECT N2 3 C1 C23 H15 CONECT N4 2 N3 C5 CONECT N7 3 C6 C16 H16 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 H17 H18 CONECT C12 3 C13 C14 C18 CONECT C14 3 C15 C12 H19 CONECT C16 3 C15 N7 N17 CONECT N17 2 C16 C18 CONECT C18 3 C12 N17 C19 CONECT C19 4 C18 H20 H21 H22 CONECT C23 4 C22 C24 N2 H23 CONECT N25 3 C24 H24 H25 CONECT H1 1 C8 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 N2 CONECT H16 1 N7 CONECT H17 1 N11 CONECT H18 1 N11 CONECT H19 1 C14 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C23 CONECT H24 1 N25 CONECT H25 1 N25 END HET 0XF 51 HETNAM 0XF 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpy HETNAM 2 0XF ridin-2-yl)amino]pyridazine-3-carboxamide FORMUL 0XF C18 H25 N7 O1 RESIDUE 0XG 46 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 N2 H4 H5 H6 CONECT O5 1 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C13 3 N18 N12 N14 CONECT C15 3 C16 N14 H11 CONECT C16 3 C15 C21 C17 CONECT N18 2 C13 C17 CONECT C20 4 O19 H12 H13 H14 CONECT C21 3 C16 C22 S25 CONECT C22 3 C21 C23 H15 CONECT C24 3 C23 S25 H16 CONECT O28 1 C26 CONECT N2 3 C1 C3 C4 CONECT C4 3 O5 N2 C6 CONECT C6 3 C7 C11 C4 CONECT N12 3 C9 C13 H17 CONECT N14 2 C13 C15 CONECT C17 3 C16 N18 O19 CONECT O19 2 C20 C17 CONECT C23 3 C22 C24 C26 CONECT S25 2 C21 C24 CONECT C26 3 O28 C23 O27 CONECT O27 2 C26 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 N12 CONECT H18 1 O27 END HET 0XG 46 HETNAM 0XG 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyri HETNAM 2 0XG midin-5-yl)thiophene-3-carboxylic acid FORMUL 0XG C19 H18 N4 O4 S1 RESIDUE 0XH 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 H3 CONECT CL1 1 C5 CONECT C8 3 C4 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 N14 H6 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H7 CONECT N17 3 C15 C18 H8 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C22 C23 H21 CONECT C22 4 C20 C23 H9 H10 CONECT C23 4 C20 C22 F1 H24 CONECT F1 1 C23 CONECT CL2 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H21 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H24 1 C23 END HET 0XH 36 HETNAM 0XH 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbon HETNAM 2 0XH yl}amino)pyridin-4-yl]benzamide FORMUL 0XH C16 H12 Cl2 F1 N3 O2 RESIDUE 0XJ 57 CONECT C8 4 C14 C9 C7 H1 CONECT C5 3 C6 C4 C10 CONECT C6 4 C5 C7 O H2 CONECT C2 3 C1 C3 H3 CONECT C4 3 C5 C3 H4 CONECT O2 1 C17 CONECT C17 3 O2 C13 C16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H5 H6 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C9 H10 H11 CONECT C16 4 C17 C15 H12 H13 CONECT C15 4 C16 C14 H14 H15 CONECT C14 4 C8 C13 C15 H16 CONECT C9 4 C8 C11 C10 H17 CONECT C7 4 C8 C6 H18 H19 CONECT C10 4 C5 C9 C19 C1 CONECT C19 4 C10 H20 H21 H22 CONECT C1 3 C2 C10 H23 CONECT C3 3 C2 C4 O1 CONECT O1 1 C3 CONECT O 2 C6 C20 CONECT C20 4 O C21 H24 H25 CONECT C21 2 C20 C22 CONECT C22 2 C21 C23 CONECT C23 4 C22 C24 H26 H27 CONECT C24 4 C23 H28 H29 H30 CONECT H1 1 C8 CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C1 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 END HET 0XJ 57 HETNAM 0XJ (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene HETNAM 2 0XJ -3,17-dione FORMUL 0XJ C24 H30 O3 RESIDUE 0XL 22 CONECT CAD 4 CAE CAZ NAC CBA CONECT CAE 3 CAD OAG OXT CONECT CAZ 4 CAD CBE H8 H9 CONECT NAC 3 CAD H10 H2 CONECT OAG 1 CAE CONECT CBA 4 CAD CBD H14 H15 CONECT CBD 4 CBA H20 H21 H22 CONECT CBE 4 CAZ H23 H24 H25 CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H10 1 NAC CONECT H14 1 CBA CONECT H15 1 CBA CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBD CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 CBE CONECT H2 1 NAC CONECT OXT 2 CAE HXT CONECT HXT 1 OXT END HET 0XL 22 HETNAM 0XL 2-amino-2-ethylbutanoic acid FORMUL 0XL C6 H13 N1 O2 RESIDUE 0XM 27 CONECT NAV 3 CBF H12 H2 CONECT CBF 4 NAV CBG CBH H26 CONECT CBG 3 CBF CBN CBR CONECT CBH 3 CBF CBI CBM CONECT CBI 3 CBH CBJ H27 CONECT CBJ 3 CBI CBK H28 CONECT CBK 3 CBJ CBL H29 CONECT CBL 3 CBK CBM H30 CONECT CBM 3 CBH CBL H31 CONECT CBN 3 CBG CBO H32 CONECT CBO 3 CBN CBP H33 CONECT CBP 3 CBO CBQ H34 CONECT CBQ 3 CBP CBR H35 CONECT CBR 3 CBG CBQ H36 CONECT H12 1 NAV CONECT H26 1 CBF CONECT H27 1 CBI CONECT H28 1 CBJ CONECT H29 1 CBK CONECT H30 1 CBL CONECT H31 1 CBM CONECT H32 1 CBN CONECT H33 1 CBO CONECT H34 1 CBP CONECT H35 1 CBQ CONECT H36 1 CBR CONECT H2 1 NAV END HET 0XM 27 HETNAM 0XM 1,1-diphenylmethanamine FORMUL 0XM C13 H13 N1 RESIDUE 0XN 27 CONECT NAV 3 CBF H12 H2 CONECT CBF 4 NAV CBG CBH H27 CONECT CBG 3 CBF CBN CBR CONECT CBH 3 CBF CBI CBM CONECT CBI 3 CBH CBJ H28 CONECT CBJ 3 CBI CBK H29 CONECT CBK 3 CBJ CBL F01 CONECT CBL 3 CBK CBM H30 CONECT CBM 3 CBH CBL H31 CONECT CBN 3 CBG CBO H32 CONECT CBO 3 CBN CBP H33 CONECT CBP 3 CBO CBQ F02 CONECT CBQ 3 CBP CBR H34 CONECT CBR 3 CBG CBQ H35 CONECT F01 1 CBK CONECT F02 1 CBP CONECT H12 1 NAV CONECT H27 1 CBF CONECT H28 1 CBI CONECT H29 1 CBJ CONECT H30 1 CBL CONECT H31 1 CBM CONECT H32 1 CBN CONECT H33 1 CBO CONECT H34 1 CBQ CONECT H35 1 CBR CONECT H2 1 NAV END HET 0XN 27 HETNAM 0XN 1,1-bis(4-fluorophenyl)methanamine FORMUL 0XN C13 H11 F2 N1 RESIDUE 0XP 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N20 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 CL2 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H6 CONECT C15 3 C10 C14 CL1 CONECT CL1 1 C15 CONECT C17 2 C13 N18 CONECT N18 1 C17 CONECT CL2 1 C11 CONECT N20 3 C4 C21 H7 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C25 C26 H24 CONECT C25 4 C23 C26 H8 H9 CONECT C26 4 C23 C25 F1 H27 CONECT F1 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 N20 CONECT H24 1 C23 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H27 1 C26 END HET 0XP 37 HETNAM 0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropy HETNAM 2 0XP l]carbonyl}amino)pyridin-4-yl]benzamide FORMUL 0XP C17 H11 Cl2 F1 N4 O2 RESIDUE 0XR 27 CONECT C5' 4 C4' H1 H2 H3 CONECT C4' 4 C5' O2' H4 H5 CONECT O2' 2 C4' C3' CONECT C3' 3 O2' O1' C2' CONECT O1' 1 C3' CONECT C2' 3 C3' C1' H6 CONECT C1' 3 C2' C1 H8 CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H10 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 H12 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H13 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 H14 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C4' CONECT H6 1 C2' CONECT H8 1 C1' CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 O4 CONECT H14 1 O3 END HET 0XR 27 HETSYN 0XR ethyl caffeate HETNAM 0XR ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate FORMUL 0XR C11 H12 O4 RESIDUE 0XS 25 CONECT C4 3 C7 C2 H1 CONECT C6 4 C3 F9 F10 F11 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 N13 N5 CONECT C12 3 C7 C14 H2 CONECT C14 3 C12 C15 C16 CONECT C15 3 C14 N17 N13 CONECT O18 1 C16 CONECT C16 3 C14 O18 N19 CONECT N19 3 C16 H3 H4 CONECT C2 3 C4 BR1 C3 CONECT BR1 1 C2 CONECT N17 3 C15 H5 H6 CONECT N13 2 C8 C15 CONECT N5 2 C8 C3 CONECT C3 3 C6 C2 N5 CONECT F9 1 C6 CONECT F10 1 C6 CONECT F11 1 C6 CONECT H1 1 C4 CONECT H2 1 C12 CONECT H3 1 N19 CONECT H4 1 N19 CONECT H5 1 N17 CONECT H6 1 N17 END HET 0XS 25 HETNAM 0XS 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3 HETNAM 2 0XS -carboxamide FORMUL 0XS C10 H6 Br1 F3 N4 O1 RESIDUE 0XT 25 CONECT C5 3 C8 C2 N7 CONECT C6 3 C10 N4 N9 CONECT C8 4 C5 H1 H2 H3 CONECT C10 3 C6 C12 N7 CONECT C11 3 N14 N13 N9 CONECT C12 3 C10 N13 N15 CONECT N4 2 C6 C2 CONECT N14 3 C11 H4 H5 CONECT N13 2 C11 C12 CONECT N9 2 C6 C11 CONECT C2 3 C5 N4 O1 CONECT O1 2 C2 C3 CONECT C3 4 O1 H6 H7 H8 CONECT N7 2 C5 C10 CONECT N15 3 C12 H9 H10 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N14 CONECT H5 1 N14 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N15 CONECT H10 1 N15 END HET 0XT 25 HETNAM 0XT 7-methoxy-6-methylpteridine-2,4-diamine FORMUL 0XT C8 H10 N6 O1 RESIDUE 0XU 48 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H5 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE C5' H10 CONECT NE 3 CD H11 H12 CONECT C5' 3 CD C4' H14 CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H15 CONECT O3' 2 C3' H16 CONECT C2' 4 C3' O2' C1' H17 CONECT O2' 2 C2' H18 CONECT C1' 4 O4' C2' N9 H19 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H20 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H21 H22 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 OXT CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NE CONECT H12 1 NE CONECT H14 1 C5' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C2' CONECT H18 1 O2' CONECT H19 1 C1' CONECT H20 1 C8 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 C2 END HET 0XU 48 HETNAM 0XU (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-puri HETNAM 2 0XU n-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoi HETNAM 3 0XU c acid FORMUL 0XU C15 H21 N7 O5 RESIDUE 0XV 37 CONECT CAV 4 CAI H1 H2 H3 CONECT CAI 3 CAV OAH CAG CONECT OAH 2 CAI CAB CONECT CAB 3 OAH CAC CAA CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAD CAF H6 CONECT CAF 3 CAE CAA H7 CONECT CAA 3 CAB CAF CAG CONECT CAG 3 CAI CAA CAJ CONECT CAJ 3 CAG OAK CAL CONECT OAK 1 CAJ CONECT CAL 3 CAJ CAM CAU CONECT CAM 3 CAL CAN H8 CONECT CAN 3 CAM CAO CAP CONECT CAO 4 CAN H9 H10 H11 CONECT CAP 3 CAN OAW CAQ CONECT OAW 2 CAP H12 CONECT CAQ 3 CAP CAT CAU CONECT CAT 4 CAQ H13 H14 H15 CONECT CAU 3 CAL CAQ H16 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAM CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 OAW CONECT H13 1 CAT CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAU END HET 0XV 37 HETNAM 0XV (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3- HETNAM 2 0XV yl)methanone FORMUL 0XV C18 H16 O3 RESIDUE 0XW 24 CONECT C01 4 N02 H1 H2 H3 CONECT N02 4 C01 C03 C04 C08 CONECT C03 4 N02 H4 H5 H6 CONECT C04 4 N02 C05 H7 H8 CONECT C05 4 C04 O06 C07 H9 CONECT O06 2 C05 H10 CONECT C07 4 C05 C08 H11 H12 CONECT C08 4 N02 C07 C09 H13 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 1 C09 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 O06 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C08 END HET 0XW 24 HETSYN 0XW Betonicine, L-4-Hydroxyproline betaine HETNAM 0XW (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxyla HETNAM 2 0XW te FORMUL 0XW C7 H13 N1 O3 RESIDUE 0XX 144 CONECT C2 3 C3 C7 S1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 H8 CONECT N16 3 C20 O17 S1 CONECT O78 1 C75 CONECT C75 3 O78 N76 C54 CONECT N76 3 C75 O77 H9 CONECT O77 2 N76 H10 CONECT C54 4 C75 N55 C51 H11 CONECT N55 3 C54 S60 O56 CONECT S60 4 N55 O62 C63 O61 CONECT O62 1 S60 CONECT C63 3 S60 C68 C64 CONECT C68 3 C63 C67 H12 CONECT C67 3 C68 C66 H13 CONECT C66 3 C67 C69 C65 CONECT C69 3 C66 C74 C70 CONECT C74 3 C69 C73 H14 CONECT C73 3 C74 C72 H15 CONECT C72 3 C73 C71 H16 CONECT C71 3 C72 C70 H17 CONECT C70 3 C69 C71 H18 CONECT C65 3 C66 C64 H19 CONECT C64 3 C63 C65 H20 CONECT O61 1 S60 CONECT O56 2 N55 C57 CONECT C57 4 O56 C59 C58 H21 CONECT C59 4 C57 H22 H23 H24 CONECT C58 4 C57 H25 H26 H27 CONECT C51 4 C54 C50 H28 H29 CONECT C50 4 C51 N49 H30 H31 CONECT N49 3 C50 C48 H32 CONECT C48 3 N49 O53 C47 CONECT O53 1 C48 CONECT C47 4 C48 C46 H33 H34 CONECT C46 4 C47 C45 H35 H36 CONECT C45 4 C46 N44 H37 H38 CONECT N44 3 C45 C43 H39 CONECT C43 3 N44 O52 C39 CONECT O52 1 C43 CONECT C39 3 C43 C38 C40 CONECT C38 3 C39 C37 H40 CONECT C40 3 C39 C41 H41 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C37 H43 CONECT C37 3 C38 C42 C34 CONECT C34 3 C37 O35 N33 CONECT O35 1 C34 CONECT N33 3 C34 C32 H44 CONECT C32 4 N33 C31 H45 H46 CONECT C31 4 C32 C30 H47 H48 CONECT C30 4 C31 C29 H49 H50 CONECT C29 3 C30 O36 N28 CONECT O36 1 C29 CONECT N28 3 C29 C27 H51 CONECT C27 4 N28 C26 H52 H53 CONECT C26 4 C27 C20 H54 H55 CONECT C20 4 N16 C26 C21 H56 CONECT C21 3 C20 O25 N22 CONECT O25 1 C21 CONECT N22 3 C21 O23 H57 CONECT O23 2 N22 H58 CONECT O17 2 N16 C19 CONECT C19 4 O17 C24 C23 H59 CONECT C24 4 C19 H60 H61 H62 CONECT C23 4 C19 H63 H64 H65 CONECT S1 4 C2 N16 O14 O15 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C10 3 C9 C11 H66 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N76 CONECT H10 1 O77 CONECT H11 1 C54 CONECT H12 1 C68 CONECT H13 1 C67 CONECT H14 1 C74 CONECT H15 1 C73 CONECT H16 1 C72 CONECT H17 1 C71 CONECT H18 1 C70 CONECT H19 1 C65 CONECT H20 1 C64 CONECT H21 1 C57 CONECT H22 1 C59 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C58 CONECT H26 1 C58 CONECT H27 1 C58 CONECT H28 1 C51 CONECT H29 1 C51 CONECT H30 1 C50 CONECT H31 1 C50 CONECT H32 1 N49 CONECT H33 1 C47 CONECT H34 1 C47 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C45 CONECT H38 1 C45 CONECT H39 1 N44 CONECT H40 1 C38 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 N33 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C31 CONECT H48 1 C31 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C26 CONECT H55 1 C26 CONECT H56 1 C20 CONECT H57 1 N22 CONECT H58 1 O23 CONECT H59 1 C19 CONECT H60 1 C24 CONECT H61 1 C24 CONECT H62 1 C24 CONECT H63 1 C23 CONECT H64 1 C23 CONECT H65 1 C23 CONECT H66 1 C10 END HET 0XX 144 HETNAM 0XX N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)a HETNAM 2 0XX mino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N' HETNAM 3 0XX -(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)am HETNAM 4 0XX ino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benz HETNAM 5 0XX ene-1,3-dicarboxamide FORMUL 0XX C54 H66 N8 O14 S2 RESIDUE 0XY 30 CONECT N2 3 C2 C7 H1 CONECT C1 4 C2 O5 H2 O1 CONECT C2 4 N2 C1 C3 H4 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 O4 H6 CONECT C5 4 C4 C6 O5 F CONECT C6 4 C5 O6 H7 H8 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 H9 H10 H11 CONECT O3 2 C3 H12 CONECT O4 2 C4 H13 CONECT O5 2 C1 C5 CONECT O6 2 C6 H14 CONECT O7 1 C7 CONECT F 1 C5 CONECT H1 1 N2 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 O3 CONECT H13 1 O4 CONECT H14 1 O6 CONECT O1 2 C1 HO1 CONECT HO1 1 O1 END HET 0XY 30 HETNAM 0XY N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydrox HETNAM 2 0XY ymethyl)tetrahydro-2H-pyran-3-yl]acetamide FORMUL 0XY C8 H14 F1 N1 O6 RESIDUE 0XZ 55 CONECT CL3 1 C27 CONECT C27 3 CL3 C26 C28 CONECT C26 3 C27 C25 H1 CONECT C25 3 C26 C24 H2 CONECT C28 3 C27 C29 H3 CONECT C29 3 C28 C24 H4 CONECT C24 3 C25 C29 C20 CONECT C20 4 C24 C21 N19 H5 CONECT C21 4 C20 C22 H6 H7 CONECT C22 4 C21 O23 H8 H9 CONECT O23 2 C22 H10 CONECT N19 3 C20 C17 H11 CONECT C17 3 N19 O18 C13 CONECT O18 1 C17 CONECT C13 4 C17 C12 N16 C14 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 N10 H14 H15 CONECT N16 3 C13 H16 H17 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 N10 H21 H22 CONECT N10 3 C11 C15 C3 CONECT C3 3 N10 N5 C1 CONECT N5 2 C3 C6 CONECT C6 3 N5 N4 H23 CONECT N4 2 C6 C2 CONECT C1 3 C3 C9 C2 CONECT C9 3 C1 C8 H24 CONECT C8 3 C9 N7 H25 CONECT N7 3 C8 C2 H26 CONECT C2 3 N4 C1 N7 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C28 CONECT H4 1 C29 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 O23 CONECT H11 1 N19 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N16 CONECT H17 1 N16 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C6 CONECT H24 1 C9 CONECT H25 1 C8 CONECT H26 1 N7 END HET 0XZ 55 HETNAM 0XZ 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-( HETNAM 2 0XZ 7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamid HETNAM 3 0XZ e FORMUL 0XZ C21 H25 Cl1 N6 O2 RESIDUE 0Y3 144 CONECT C2 3 C3 C7 S1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 H8 CONECT N16 3 C20 O17 S1 CONECT O78 1 C75 CONECT C75 3 O78 N76 C54 CONECT N76 3 C75 O77 H9 CONECT O77 2 N76 H10 CONECT C54 4 C75 N55 C51 H11 CONECT N55 3 C54 S60 O56 CONECT S60 4 N55 O62 C63 O61 CONECT O62 1 S60 CONECT C63 3 S60 C68 C64 CONECT C68 3 C63 C67 H12 CONECT C67 3 C68 C66 H13 CONECT C66 3 C67 C69 C65 CONECT C69 3 C66 C74 C70 CONECT C74 3 C69 C73 H14 CONECT C73 3 C74 C72 H15 CONECT C72 3 C73 C71 H16 CONECT C71 3 C72 C70 H17 CONECT C70 3 C69 C71 H18 CONECT C65 3 C66 C64 H19 CONECT C64 3 C63 C65 H20 CONECT O61 1 S60 CONECT O56 2 N55 C57 CONECT C57 4 O56 C59 C58 H21 CONECT C59 4 C57 H22 H23 H24 CONECT C58 4 C57 H25 H26 H27 CONECT C51 4 C54 C50 H28 H29 CONECT C50 4 C51 N49 H30 H31 CONECT N49 3 C50 C48 H32 CONECT C48 3 N49 O53 C47 CONECT O53 1 C48 CONECT C47 4 C48 C46 H33 H34 CONECT C46 4 C47 C45 H35 H36 CONECT C45 4 C46 N44 H37 H38 CONECT N44 3 C45 C43 H39 CONECT C43 3 N44 O52 C39 CONECT O52 1 C43 CONECT C39 3 C43 C38 C40 CONECT C38 3 C39 C37 H40 CONECT C40 3 C39 C41 H41 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C37 H43 CONECT C37 3 C38 C42 C34 CONECT C34 3 C37 O35 N33 CONECT O35 1 C34 CONECT N33 3 C34 C32 H44 CONECT C32 4 N33 C31 H45 H46 CONECT C31 4 C32 C30 H47 H48 CONECT C30 4 C31 C29 H49 H50 CONECT C29 3 C30 O36 N28 CONECT O36 1 C29 CONECT N28 3 C29 C27 H51 CONECT C27 4 N28 C26 H52 H53 CONECT C26 4 C27 C20 H54 H55 CONECT C20 4 N16 C26 C21 H56 CONECT C21 3 C20 O25 N22 CONECT O25 1 C21 CONECT N22 3 C21 O23 H57 CONECT O23 2 N22 H58 CONECT O17 2 N16 C19 CONECT C19 4 O17 C24 C23 H59 CONECT C24 4 C19 H60 H61 H62 CONECT C23 4 C19 H63 H64 H65 CONECT S1 4 C2 N16 O14 O15 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C10 3 C9 C11 H66 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N76 CONECT H10 1 O77 CONECT H11 1 C54 CONECT H12 1 C68 CONECT H13 1 C67 CONECT H14 1 C74 CONECT H15 1 C73 CONECT H16 1 C72 CONECT H17 1 C71 CONECT H18 1 C70 CONECT H19 1 C65 CONECT H20 1 C64 CONECT H21 1 C57 CONECT H22 1 C59 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C58 CONECT H26 1 C58 CONECT H27 1 C58 CONECT H28 1 C51 CONECT H29 1 C51 CONECT H30 1 C50 CONECT H31 1 C50 CONECT H32 1 N49 CONECT H33 1 C47 CONECT H34 1 C47 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C45 CONECT H38 1 C45 CONECT H39 1 N44 CONECT H40 1 C38 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 N33 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C31 CONECT H48 1 C31 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C26 CONECT H55 1 C26 CONECT H56 1 C20 CONECT H57 1 N22 CONECT H58 1 O23 CONECT H59 1 C19 CONECT H60 1 C24 CONECT H61 1 C24 CONECT H62 1 C24 CONECT H63 1 C23 CONECT H64 1 C23 CONECT H65 1 C23 CONECT H66 1 C10 END HET 0Y3 144 HETNAM 0Y3 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-y HETNAM 2 0Y3 loxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobut HETNAM 3 0Y3 yl)benzene-1,3-dicarboxamide FORMUL 0Y3 C54 H66 N8 O14 S2 RESIDUE 0Y4 49 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C7 3 C2 C6 N8 CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 H5 H6 H7 CONECT C13 3 C14 N18 N12 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 N24 CONECT N18 2 C13 C17 CONECT C19 3 C20 C22 C17 CONECT C20 3 C19 N21 H9 CONECT C22 2 C19 N23 CONECT N23 1 C22 CONECT N29 2 C25 C28 CONECT C30 4 N27 H10 H11 H12 CONECT C4 3 C3 C5 H13 CONECT C5 3 C4 C6 N12 CONECT C6 3 C7 C5 H14 CONECT N8 3 C7 C9 H15 CONECT O10 1 C9 CONECT N12 3 C13 C5 H16 CONECT N16 3 C15 C17 N21 CONECT C17 3 N18 C19 N16 CONECT N21 2 C20 N16 CONECT N24 3 C15 C25 H17 CONECT C25 3 N29 N24 C26 CONECT C26 3 C25 N27 H18 CONECT N27 3 C30 C26 C28 CONECT C28 3 N29 N27 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C20 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C4 CONECT H14 1 C6 CONECT H15 1 N8 CONECT H16 1 N12 CONECT H17 1 N24 CONECT H18 1 C26 CONECT H19 1 C28 END HET 0Y4 49 HETNAM 0Y4 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyra HETNAM 2 0Y4 zolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetami HETNAM 3 0Y4 de FORMUL 0Y4 C20 H19 N9 O1 RESIDUE 0Y5 60 CONECT C26 3 C27 C25 H1 CONECT C19 3 C18 C20 H2 CONECT C27 3 C26 C28 H3 CONECT C18 3 C19 C17 H4 CONECT C25 3 C26 C24 H5 CONECT C22 3 C17 C21 H6 CONECT C29 3 C28 C24 H7 CONECT C20 3 C19 C21 C34 CONECT C17 3 C18 C22 C16 CONECT C28 3 C27 C29 C30 CONECT C24 3 C25 C29 O23 CONECT C21 3 C22 C20 O23 CONECT C3 3 C2 N4 H8 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C34 3 C20 O35 O36 CONECT C12 4 C11 C13 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C13 4 C12 N14 H13 H14 CONECT C15 4 C10 N14 H15 H16 CONECT C10 4 C11 C15 N4 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C16 4 C17 N14 H21 H22 CONECT C30 4 C28 F31 F32 F33 CONECT N7 3 C8 C5 H23 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O35 2 C34 H25 CONECT O36 1 C34 CONECT O23 2 C24 C21 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C26 CONECT H2 1 C19 CONECT H3 1 C27 CONECT H4 1 C18 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C29 CONECT H8 1 C3 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C10 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 N7 CONECT H25 1 O35 END HET 0Y5 60 HETNAM 0Y5 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 0Y5 H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phen HETNAM 3 0Y5 oxy]benzoic acid FORMUL 0Y5 C25 H24 F3 N3 O5 RESIDUE 0Y7 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C4 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 H2 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C16 H5 CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 C10 H6 CONECT C9 4 C8 O4 H7 H8 CONECT O4 2 C9 H9 CONECT C11 3 N1 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H13 CONECT O3 1 C14 CONECT C15 4 C12 C16 H14 H15 CONECT C16 4 C7 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H20 CONECT C10 4 C8 C23 H21 H22 CONECT C23 4 C10 H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 O4 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O2 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C22 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 END HET 0Y7 55 HETNAM 0Y7 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2 HETNAM 2 0Y7 S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid FORMUL 0Y7 C23 H25 Cl2 N1 O4 RESIDUE 0Y8 33 CONECT C1 3 N2 C3 H1 CONECT N2 2 C1 C4 CONECT C3 3 C1 C5 H2 CONECT C4 3 N2 C6 O12 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 BR1 CONECT C8 3 C6 C7 H3 CONECT C9 3 C7 C10 H4 CONECT C10 3 C5 C9 H5 CONECT BR1 1 C7 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 C17 H6 CONECT C14 4 C13 C15 H7 H8 CONECT C15 4 C14 N16 C18 H9 CONECT N16 3 C15 C17 H12 CONECT C17 4 C13 N16 H10 H11 CONECT C18 3 C15 O19 OXT CONECT O19 1 C18 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 N16 CONECT OXT 2 C18 HXT CONECT HXT 1 OXT END HET 0Y8 33 HETNAM 0Y8 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline FORMUL 0Y8 C14 H13 Br1 N2 O3 RESIDUE 0Y9 18 CONECT N20 3 C21 H12 H2 CONECT C21 4 N20 C22 C23 C26 CONECT C22 4 C21 C23 C24 H13 CONECT C23 4 C21 C22 H14 H15 CONECT C24 3 C22 C25 H16 CONECT C25 3 C24 H17 H18 CONECT C26 3 C21 O27 OXT CONECT O27 1 C26 CONECT H12 1 N20 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H2 1 N20 CONECT OXT 2 C26 HXT CONECT HXT 1 OXT END HET 0Y9 18 HETNAM 0Y9 (1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid FORMUL 0Y9 C6 H9 N1 O2 RESIDUE 0YA 14 CONECT N28 3 S29 H19 H2 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 C33 C34 H20 CONECT C33 4 C32 C34 H21 H22 CONECT C34 4 C32 C33 H23 H24 CONECT H19 1 N28 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C34 CONECT H2 1 N28 END HET 0YA 14 HETNAM 0YA cyclopropanesulfonamide FORMUL 0YA C3 H7 N1 O2 S1 RESIDUE 0YB 72 CONECT C31 3 C30 C32 H1 CONECT C24 3 C23 C25 H2 CONECT C23 3 C24 C22 H3 CONECT C30 3 C31 C29 H4 CONECT C32 3 C31 C33 H5 CONECT C27 3 C22 C26 H6 CONECT C34 3 C29 C33 H7 CONECT C25 3 C24 C26 C36 CONECT C22 3 C23 C27 C16 CONECT C29 3 C30 C34 O28 CONECT C26 3 C27 C25 O28 CONECT C33 3 C32 C34 BR3 CONECT C3 3 C2 N4 H8 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C36 3 C25 O37 O38 CONECT C12 4 C11 C13 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C13 4 C12 N14 H13 H14 CONECT C15 4 C10 N14 H15 H16 CONECT C10 4 C11 C15 N4 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C19 4 C18 H21 H22 H23 CONECT C20 4 C18 H24 H25 H26 CONECT C21 4 C18 H27 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C16 4 C22 C17 N14 H32 CONECT C18 4 C19 C20 C21 C17 CONECT N7 3 C8 C5 H33 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O37 1 C36 CONECT O38 2 C36 H35 CONECT O28 2 C29 C26 CONECT BR3 1 C33 CONECT H1 1 C31 CONECT H2 1 C24 CONECT H3 1 C23 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C27 CONECT H7 1 C34 CONECT H8 1 C3 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C10 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C16 CONECT H33 1 N7 CONECT H35 1 O38 END HET 0YB 72 HETNAM 0YB 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-me HETNAM 2 0YB thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin- HETNAM 3 0YB 1-yl]butyl}benzoic acid FORMUL 0YB C29 H34 Br1 N3 O5 RESIDUE 0YC 16 CONECT N16 3 C17 H13 H2 CONECT C17 4 N16 C18 H14 H15 CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C18 C25 H25 CONECT H13 1 N16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H2 1 N16 END HET 0YC 16 HETNAM 0YC 1-(pyridin-3-yl)methanamine FORMUL 0YC C6 H8 N2 RESIDUE 0YD 37 CONECT C1 4 C2 C12 H1 H2 CONECT CL1 1 C20 CONECT C2 4 C1 C3 H4 H5 CONECT O2 1 C12 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 H13 CONECT C12 3 C1 O2 OXT CONECT N12 2 C5 O12 CONECT O12 2 C3 N12 CONECT C18 3 C9 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL1 C19 C21 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 H21 CONECT C23 3 C18 C22 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 0YD 37 HETNAM 0YD 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic HETNAM 2 0YD acid FORMUL 0YD C18 H14 Cl1 N1 O3 RESIDUE 0YE 27 CONECT O2 1 C11 CONECT N3 2 O5 C16 CONECT O5 2 N3 C27 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C27 H18 H19 CONECT C14 3 C16 C27 H20 CONECT C16 3 N3 C14 C21 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 O5 C13 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 0YE 27 HETNAM 0YE 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid FORMUL 0YE C12 H11 N1 O3 RESIDUE 0YF 31 CONECT C1 4 C2 C14 H1 H2 CONECT C2 3 C1 O2 OXT CONECT O2 1 C2 CONECT C14 4 C1 C18 H16 H17 CONECT C15 3 C16 C18 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C19 C30 CONECT C18 3 C14 C15 C31 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT C22 3 C23 C27 H22 CONECT C23 3 C19 C22 H23 CONECT C27 3 C21 C22 H24 CONECT C30 3 C17 C31 H25 CONECT C31 3 C18 C30 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C27 CONECT H25 1 C30 CONECT H26 1 C31 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 0YF 31 HETNAM 0YF 3-(biphenyl-4-yl)propanoic acid FORMUL 0YF C15 H14 O2 RESIDUE 0YG 29 CONECT C 3 O CA3 O4 CONECT O 1 C CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 HN2 HN2A CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT O4 2 C H12 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HOH 1 OH CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H12 1 O4 END HET 0YG 29 HETNAM 0YG N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine FORMUL 0YG C11 H12 N2 O4 RESIDUE 0YH 64 CONECT C1 4 C16 H1 H2 H3 CONECT C2 4 C17 H4 H5 H6 CONECT C3 4 C26 H7 H8 H9 CONECT C4 4 C26 H10 H11 H12 CONECT C5 4 C26 H13 H14 H15 CONECT C6 4 O34 H16 H17 H18 CONECT C7 3 C9 C16 H19 CONECT C8 3 C10 C16 H20 CONECT C9 3 C7 C18 H21 CONECT C10 3 C8 C18 H22 CONECT C11 3 C12 C19 H23 CONECT C12 3 C11 C20 H24 CONECT C13 3 C17 C19 H25 CONECT C14 3 C21 C23 H26 CONECT C15 3 C22 C24 H27 CONECT C16 3 C1 C7 C8 CONECT C17 3 C2 C13 C20 CONECT C18 3 C9 C10 N32 CONECT C19 3 C11 C13 O34 CONECT C20 3 C12 C17 C21 CONECT C21 3 C14 C20 N28 CONECT C22 3 C15 C26 N29 CONECT C23 3 C14 N27 N30 CONECT C24 3 C15 N31 N32 CONECT C25 3 N30 N31 O33 CONECT C26 4 C3 C4 C5 C22 CONECT N27 3 C23 N28 H28 CONECT N28 2 C21 N27 CONECT N29 2 C22 N32 CONECT N30 3 C23 C25 H29 CONECT N31 3 C24 C25 H30 CONECT N32 3 C18 C24 N29 CONECT O33 1 C25 CONECT O34 2 C6 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 N27 CONECT H29 1 N30 CONECT H30 1 N31 END HET 0YH 64 HETNAM 0YH 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0YH 3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 0YH C26 H30 N6 O2 RESIDUE 0YJ 67 CONECT C1 4 C16 H1 H2 H3 CONECT C2 4 C24 H4 H5 H6 CONECT C3 4 C24 H7 H8 H9 CONECT C4 4 C27 H10 H11 H12 CONECT C5 4 C27 H13 H14 H15 CONECT C6 4 C27 H16 H17 H18 CONECT C7 3 C8 C9 H19 CONECT C8 3 C7 C18 H20 CONECT C9 3 C7 C19 H21 CONECT C10 3 C12 C16 H22 CONECT C11 3 C13 C16 H23 CONECT C12 3 C10 C17 H24 CONECT C13 3 C11 C17 H25 CONECT C14 3 C18 C20 H26 CONECT C15 3 C21 C22 H27 CONECT C16 3 C1 C10 C11 CONECT C17 3 C12 C13 N33 CONECT C18 3 C8 C14 C23 CONECT C19 3 C9 C23 N30 CONECT C20 3 C14 C25 N28 CONECT C21 3 C15 C27 N29 CONECT C22 3 C15 N31 N33 CONECT C23 3 C18 C19 N28 CONECT C24 4 C2 C3 N32 H28 CONECT C25 3 C20 N32 O34 CONECT C26 3 N30 N31 O35 CONECT C27 4 C4 C5 C6 C21 CONECT N28 3 C20 C23 H29 CONECT N29 2 C21 N33 CONECT N30 3 C19 C26 H30 CONECT N31 3 C22 C26 H31 CONECT N32 3 C24 C25 H32 CONECT N33 3 C17 C22 N29 CONECT O34 1 C25 CONECT O35 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C24 CONECT H29 1 N28 CONECT H30 1 N30 CONECT H31 1 N31 CONECT H32 1 N32 END HET 0YJ 67 HETNAM 0YJ 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca HETNAM 2 0YJ rbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide FORMUL 0YJ C27 H32 N6 O2 RESIDUE 0YL 54 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 OXT CONECT C17 4 C25 C16 C18 H10 CONECT C16 4 C17 C15 H8 H9 CONECT C14 3 C13 C15 H7 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H17 CONECT C10 3 C11 C7 H18 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H5 CONECT C9 3 C12 C8 H6 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H1 CONECT C3 3 C1 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H12 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H31 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT H10 1 C17 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H7 1 C14 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H12 1 C18 CONECT H11 1 C18 xxCONECT H31 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 0YL 54 HETNAM 0YL (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-( HETNAM 2 0YL 3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoi HETNAM 3 0YL c acid FORMUL 0YL C25 H20 Br1 Cl1 N1 O5 P1 RESIDUE 0YN 35 CONECT C2A 4 C2' H1 H2 H3 CONECT C35 4 C5' C3 H4 H5 CONECT C2 3 S1 C3 H6 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 C5 C4A C3 CONECT C4A 4 C4 H7 H8 H9 CONECT C5A 4 C5 C5B H10 H11 CONECT C5B 4 C5A O5G H12 H13 CONECT O5G 2 C5B H14 CONECT N1' 2 C2' C6' CONECT C2' 3 C2A N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H15 H16 CONECT C5' 3 C35 C4' C6' CONECT C6' 3 N1' C5' H17 CONECT C3 3 C35 C2 C4 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C2A CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C2 CONECT H7 1 C4A CONECT H8 1 C4A CONECT H9 1 C4A CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O5G CONECT H15 1 N4' CONECT H16 1 N4' CONECT H17 1 C6' END HET 0YN 35 HETNAM 0YN 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylt HETNAM 2 0YN hiophen-2-yl}ethanol FORMUL 0YN C13 H17 N3 O1 S1 RESIDUE 0YO 45 CONECT C1 3 N2 N1 C5 CONECT C2 3 C3 N1 H1 CONECT C3 3 C2 C4 O2 CONECT C7 3 C8 C5 H2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C8 C12 H6 CONECT C14 3 C15 N4 C4 CONECT C15 3 C14 C17 H7 CONECT C16 3 C20 C17 N4 CONECT C19 4 C20 N5 H8 H16 CONECT C20 4 C16 C19 H9 H10 CONECT C21 4 O2 H11 H12 H13 CONECT C17 3 C15 C16 C18 CONECT C18 3 C17 O1 N5 CONECT O1 1 C18 CONECT N5 3 C19 C18 H17 CONECT N4 3 C14 C16 H14 CONECT C4 3 C3 C14 N2 CONECT N2 2 C1 C4 CONECT N1 2 C1 C2 CONECT C5 3 C1 C7 C6 CONECT N3 2 C9 C6 CONECT C6 3 C5 N3 H15 CONECT O2 2 C3 C21 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 N4 CONECT H15 1 C6 CONECT H16 1 C19 CONECT H17 1 N5 END HET 0YO 45 HETNAM 0YO 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-t HETNAM 2 0YO etrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 0YO C21 H17 N5 O2 RESIDUE 0YP 53 CONECT C1 3 N1 O1 C16 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT C2 3 N1 C3 C9 CONECT N2 3 C3 C4 C8 CONECT O2 1 C3 CONECT C3 3 C2 N2 O2 CONECT C4 4 N2 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 N2 C7 H11 H12 CONECT C9 3 C2 C10 BR1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 O03 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C10 C14 H17 CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C20 N01 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N01 3 C19 O01 O02 CONECT O01 1 N01 CONECT C02 4 O03 H01 H04 H05 CONECT O02 1 N01 CONECT O03 2 C11 C02 CONECT BR1 1 C9 CONECT H1 1 N1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H01 1 C02 CONECT H04 1 C02 CONECT H05 1 C02 END HET 0YP 53 HETNAM 0YP N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin- HETNAM 2 0YP 1-yl)prop-1-en-2-yl]-4-nitrobenzamide FORMUL 0YP C22 H22 Br1 N3 O5 RESIDUE 0YQ 56 CONECT O33 1 C31 CONECT C31 3 O33 O32 C30 CONECT O32 2 C31 H1 CONECT C30 4 C31 N25 H2 H3 CONECT N25 3 C30 C26 C23 CONECT C26 4 N25 C27 H5 H6 CONECT C27 3 C26 O29 O28 CONECT O29 1 C27 CONECT O28 2 C27 H7 CONECT C23 4 N25 C22 H8 H9 CONECT C22 3 C23 O24 N21 CONECT O24 1 C22 CONECT N21 3 C22 C20 H10 CONECT C20 4 N21 C19 H11 H12 CONECT C19 4 C20 N17 H13 H14 CONECT N17 3 C19 C16 H15 CONECT C16 3 N17 O18 C12 CONECT O18 1 C16 CONECT C12 4 C16 C11 O13 H16 CONECT C11 4 C12 O15 C10 H17 CONECT O15 2 C11 H18 CONECT C10 4 C11 O14 C9 H19 CONECT O14 2 C10 H20 CONECT O13 2 C12 C9 CONECT C9 4 C10 O13 N5 H21 CONECT N5 3 C9 C6 C4 CONECT C6 3 N5 C1 H22 CONECT C1 3 C6 C2 H23 CONECT C4 3 N5 O8 N3 CONECT O8 1 C4 CONECT N3 3 C4 C2 H24 CONECT C2 3 C1 N3 O7 CONECT O7 1 C2 CONECT H1 1 O32 CONECT H2 1 C30 CONECT H3 1 C30 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 O28 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 N21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 N17 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O15 CONECT H19 1 C10 CONECT H20 1 O14 CONECT H21 1 C9 CONECT H22 1 C6 CONECT H23 1 C1 CONECT H24 1 N3 END HET 0YQ 56 HETNAM 0YQ 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydrop HETNAM 2 0YQ yrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ca HETNAM 3 0YQ rbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic aci HETNAM 4 0YQ d (non-preferred name) FORMUL 0YQ C17 H23 N5 O11 RESIDUE 0YR 23 CONECT CAG 4 CAJ OAB H1 H2 CONECT NAH 3 CAI OAC H3 CONECT CAI 3 NAH CAK OAA CONECT CAJ 4 CAG CAL OAD H4 CONECT CAK 4 CAI CAL OAE H5 CONECT CAL 4 CAJ CAK OAF H6 CONECT OAB 2 CAG H7 CONECT OAD 2 CAJ H8 CONECT OAF 2 CAL H9 CONECT OAE 2 CAK H10 CONECT OAA 1 CAI CONECT OAC 2 NAH H11 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 NAH CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 CAL CONECT H7 1 OAB CONECT H8 1 OAD CONECT H9 1 OAF CONECT H10 1 OAE CONECT H11 1 OAC END HET 0YR 23 HETSYN 0YR D-ribonohydroxamate HETNAM 0YR (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide FORMUL 0YR C5 H11 N1 O6 RESIDUE 0YS 53 CONECT O7 1 C17 CONECT C17 3 O7 O8 C9 CONECT O8 2 C17 H1 CONECT C9 4 C17 N1 C8 H2 CONECT N1 3 C9 C10 H3 CONECT C10 3 N1 C11 O5 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H4 CONECT C15 3 C16 CL1 C14 CONECT CL1 1 C15 CONECT C14 3 C15 O6 C13 CONECT O6 2 C14 H5 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C11 C13 H6 CONECT O5 1 C10 CONECT C8 4 C9 C7 H7 H8 CONECT C7 4 C8 C6 N2 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C5 4 C6 C3 H12 H13 CONECT N2 3 C7 C3 H14 CONECT C3 4 C5 N2 C4 C2 CONECT C4 3 C3 O4 O3 CONECT O4 2 C4 H16 CONECT O3 1 C4 CONECT C2 4 C3 O2 C H17 CONECT O2 2 C2 H18 CONECT C 4 C2 N C1 H19 CONECT N 3 C H20 H21 CONECT C1 3 C O O1 CONECT O 2 C1 H23 CONECT O1 1 C1 CONECT H1 1 O8 CONECT H2 1 C9 CONECT H3 1 N1 CONECT H4 1 C16 CONECT H5 1 O6 CONECT H6 1 C12 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 N2 CONECT H16 1 O4 CONECT H17 1 C2 CONECT H18 1 O2 CONECT H19 1 C CONECT H20 1 N CONECT H21 1 N CONECT H23 1 O END HET 0YS 53 HETSYN 0YS (-)-kaitocephalin HETNAM 0YS (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2 HETNAM 2 0YS S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]et HETNAM 3 0YS hyl}-L-proline FORMUL 0YS C18 H21 Cl2 N3 O9 RESIDUE 0YT 30 CONECT C1 4 C2 S5 O1 H1 CONECT C2 4 C1 N2 C3 H3 CONECT N2 3 C2 C7 H4 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H5 H6 H7 CONECT C3 4 C2 O3 C4 H8 CONECT O3 2 C3 H9 CONECT C4 4 C3 O4 C5 H10 CONECT O4 2 C4 H11 CONECT C5 4 C4 C6 S5 H12 CONECT C6 4 C5 O6 H13 H14 CONECT O6 2 C6 H15 CONECT S5 2 C1 C5 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C4 CONECT H11 1 O4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 O6 CONECT O1 2 C1 H2 CONECT H1 1 C1 CONECT H2 1 O1 END HET 0YT 30 HETNAM 0YT 2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose FORMUL 0YT C8 H15 N1 O5 S1 RESIDUE 0YU 58 CONECT NAU 3 CAQ CBC H1 CONECT CAQ 3 NAU CAS H2 CONECT CAS 3 CAQ NAY H3 CONECT NAY 2 CAS CBC CONECT CBC 3 NAU NAY CBG CONECT CBG 3 CBC CAL CAK CONECT CAL 3 CBG CAH H5 CONECT CAH 3 CAL CBE H6 CONECT CAK 3 CBG CAG H7 CONECT CAG 3 CAK CBE H8 CONECT CBE 3 CAH CAG NAW CONECT NAW 3 CBE CBA H9 CONECT CBA 3 NAW OAB CBI CONECT OAB 1 CBA CONECT CBI 3 CBA CBJ CAN CONECT CBJ 3 CBI CAO NBK CONECT CAO 3 CBJ CBH H10 CONECT NBK 3 CBJ OAD OAC CONECT OAD 1 NBK CONECT OAC 1 NBK CONECT CAN 3 CBI CAM H11 CONECT CAM 3 CAN CBH H12 CONECT CBH 3 CAO CAM CAZ CONECT CAZ 3 CBH OAA NAV CONECT OAA 1 CAZ CONECT NAV 3 CAZ CBD H13 CONECT CBD 3 NAV CAF CAE CONECT CAF 3 CBD CAJ H14 CONECT CAJ 3 CAF CBF H15 CONECT CAE 3 CBD CAI H16 CONECT CAI 3 CAE CBF H17 CONECT CBF 3 CAJ CAI CBB CONECT CBB 3 CBF NAX NAT CONECT NAX 2 CBB CAR CONECT CAR 4 NAX CAP H21 H22 CONECT CAP 4 CAR NAT H23 H24 CONECT NAT 3 CBB CAP H25 CONECT H1 1 NAU CONECT H2 1 CAQ CONECT H3 1 CAS CONECT H5 1 CAL CONECT H6 1 CAH CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 NAW CONECT H10 1 CAO CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 NAV CONECT H14 1 CAF CONECT H15 1 CAJ CONECT H16 1 CAE CONECT H17 1 CAI CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 NAT END HET 0YU 58 HETNAM 0YU N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-( HETNAM 2 0YU 1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxami HETNAM 3 0YU de FORMUL 0YU C26 H21 N7 O4 RESIDUE 0YV 52 CONECT NAA 3 CAS H1 H2 CONECT CAS 4 NAA CAU H4 H5 CONECT CAU 4 CAS CBC H6 H7 CONECT CBC 3 CAU CAQ CAN CONECT CAQ 3 CBC CBA H8 CONECT CAN 3 CBC CAW H9 CONECT CAW 3 CAN BRC CAL CONECT BRC 1 CAW CONECT CAL 3 CAW CBA H10 CONECT CBA 3 CAQ CAL CAG CONECT CAG 2 CBA CAE CONECT CAE 2 CAG CAY CONECT CAY 3 CAE CAP CAJ CONECT CAP 3 CAY CAZ H11 CONECT CAJ 3 CAY CAI H12 CONECT CAI 3 CAJ CAK H13 CONECT CAK 3 CAI CAZ H14 CONECT CAZ 3 CAP CAK CAF CONECT CAF 2 CAZ CAH CONECT CAH 2 CAF CBB CONECT CBB 3 CAH CAR CAM CONECT CAR 3 CBB CBD H15 CONECT CAM 3 CBB CAX H16 CONECT CAX 3 CAM BRD CAO CONECT BRD 1 CAX CONECT CAO 3 CAX CBD H17 CONECT CBD 3 CAR CAO CAV CONECT CAV 4 CBD CAT H18 H19 CONECT CAT 4 CAV NAB H20 H21 CONECT NAB 3 CAT H22 H23 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAQ CONECT H9 1 CAN CONECT H10 1 CAL CONECT H11 1 CAP CONECT H12 1 CAJ CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAR CONECT H16 1 CAM CONECT H17 1 CAO CONECT H18 1 CAV CONECT H19 1 CAV CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 NAB CONECT H23 1 NAB END HET 0YV 52 HETNAM 0YV 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzen HETNAM 2 0YV e-3,1-diyl)]}diethanamine FORMUL 0YV C26 H22 Br2 N2 RESIDUE 0YW 62 CONECT OAB 1 CAY CONECT CAY 3 OAB OAE CBE CONECT OAE 2 CAY H1 CONECT CBE 3 CAY CAM CBD CONECT CAM 3 CBE CBC H2 CONECT CBC 3 CAM NBF CAJ CONECT NBF 3 CBC OAF OAD CONECT OAF 1 NBF CONECT OAD 1 NBF CONECT CAJ 3 CBC CAK H3 CONECT CAK 3 CAJ CBD H4 CONECT CBD 3 CBE CAK NAW CONECT NAW 3 CBD CAZ H5 CONECT CAZ 3 NAW OAC CBB CONECT OAC 1 CAZ CONECT CBB 3 CAZ CAL CAI CONECT CAL 3 CBB CBA H6 CONECT CAI 3 CBB CAG H7 CONECT CAG 3 CAI CAH H8 CONECT CAH 3 CAG CBA H9 CONECT CBA 3 CAL CAH OAX CONECT OAX 2 CBA CAV CONECT CAV 4 OAX CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAA H26 H27 CONECT CAA 4 CAN H28 H29 H30 CONECT H1 1 OAE CONECT H2 1 CAM CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 NAW CONECT H6 1 CAL CONECT H7 1 CAI CONECT H8 1 CAG CONECT H9 1 CAH CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAA END HET 0YW 62 HETNAM 0YW 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid FORMUL 0YW C24 H30 N2 O6 RESIDUE 0YX 56 CONECT OAC 2 PBB H1 CONECT PBB 4 OAC OAD OAB CBA CONECT OAD 2 PBB H2 CONECT OAB 1 PBB CONECT CBA 3 PBB CAL CAZ CONECT CAL 3 CBA CAW H3 CONECT CAW 3 CAL BRE CAI CONECT BRE 1 CAW CONECT CAI 3 CAW CAJ H4 CONECT CAJ 3 CAI CAZ H5 CONECT CAZ 3 CBA CAJ OAV CONECT OAV 2 CAZ CAT CONECT CAT 4 OAV CAX H6 H7 CONECT CAX 3 CAT CAK CAG CONECT CAK 3 CAX CAY H8 CONECT CAG 3 CAX CAF H9 CONECT CAF 3 CAG CAH H10 CONECT CAH 3 CAF CAY H11 CONECT CAY 3 CAK CAH OAU CONECT OAU 2 CAY CAS CONECT CAS 4 OAU CAR H12 H13 CONECT CAR 4 CAS CAQ H14 H15 CONECT CAQ 4 CAR CAP H16 H17 CONECT CAP 4 CAQ CAO H18 H19 CONECT CAO 4 CAP CAN H20 H21 CONECT CAN 4 CAO CAM H22 H23 CONECT CAM 4 CAN CAA H24 H25 CONECT CAA 4 CAM H26 H27 H28 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAL CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAT CONECT H7 1 CAT CONECT H8 1 CAK CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAR CONECT H15 1 CAR CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAP CONECT H19 1 CAP CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA END HET 0YX 56 HETNAM 0YX (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic a HETNAM 2 0YX cid FORMUL 0YX C21 H28 Br1 O5 P1 RESIDUE 0YY 47 CONECT OAB 1 CAS CONECT CAS 3 OAB OAD CAU CONECT OAD 2 CAS H1 CONECT CAU 3 CAS OAE CAF CONECT OAE 2 CAU H2 CONECT CAF 3 CAU CAT H3 CONECT CAT 3 CAF OAC CAW CONECT OAC 1 CAT CONECT CAW 3 CAT CAJ CAI CONECT CAJ 3 CAW CAH H4 CONECT CAH 3 CAJ CAV H5 CONECT CAI 3 CAW CAG H6 CONECT CAG 3 CAI CAV H7 CONECT CAV 3 CAH CAG OAR CONECT OAR 2 CAV CAQ CONECT CAQ 4 OAR CAP H8 H9 CONECT CAP 4 CAQ CAO H10 H11 CONECT CAO 4 CAP CAN H12 H13 CONECT CAN 4 CAO CAM H14 H15 CONECT CAM 4 CAN CAL H16 H17 CONECT CAL 4 CAM CAK H18 H19 CONECT CAK 4 CAL CAA H20 H21 CONECT CAA 4 CAK H22 H23 H24 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAA END HET 0YY 47 HETNAM 0YY (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic HETNAM 2 0YY acid FORMUL 0YY C18 H24 O5 RESIDUE 0YZ 53 CONECT OAB 1 CAU CONECT CAU 3 OAB OAD CAW CONECT OAD 2 CAU H1 CONECT CAW 3 CAU OAE CAF CONECT OAE 2 CAW H2 CONECT CAF 3 CAW CAV H3 CONECT CAV 3 CAF OAC CAY CONECT OAC 1 CAV CONECT CAY 3 CAV CAJ CAI CONECT CAJ 3 CAY CAX H4 CONECT CAI 3 CAY CAG H5 CONECT CAG 3 CAI CAH H6 CONECT CAH 3 CAG CAX H7 CONECT CAX 3 CAJ CAH OAT CONECT OAT 2 CAX CAS CONECT CAS 4 OAT CAR H8 H9 CONECT CAR 4 CAS CAQ H10 H11 CONECT CAQ 4 CAR CAP H12 H13 CONECT CAP 4 CAQ CAO H14 H15 CONECT CAO 4 CAP CAN H16 H17 CONECT CAN 4 CAO CAM H18 H19 CONECT CAM 4 CAN CAL H20 H21 CONECT CAL 4 CAM CAK H22 H23 CONECT CAK 4 CAL CAA H24 H25 CONECT CAA 4 CAK H26 H27 H28 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA END HET 0YZ 53 HETNAM 0YZ (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic HETNAM 2 0YZ acid FORMUL 0YZ C20 H28 O5 RESIDUE 0Z0 52 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN1 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN1 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0Z0 52 HETSYN 0Z0 TFAP HETNAM 0Z0 N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethy HETNAM 2 0Z0 l)phenyl]-L-alaninamide FORMUL 0Z0 C21 H19 F6 N3 O3 RESIDUE 0Z1 64 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 CD1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 N1 CG1 HD21 HD31 CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z1 64 HETNAM 0Z1 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z1 lethyl)phenyl]-L-prolinamide FORMUL 0Z1 C22 H32 F3 N4 O3 1+ RESIDUE 0Z2 51 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN1 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN1 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0Z2 51 HETSYN 0Z2 TFLA HETNAM 0Z2 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phen HETNAM 2 0Z2 yl]-L-alaninamide FORMUL 0Z2 C18 H21 F6 N3 O3 RESIDUE 0Z3 70 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z3 70 HETNAM 0Z3 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z3 lethyl)phenyl]-L-phenylalaninamide FORMUL 0Z3 C26 H34 F3 N4 O3 1+ RESIDUE 0Z4 69 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z4 69 HETNAM 0Z4 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z4 lethyl)phenyl]-L-leucinamide FORMUL 0Z4 C23 H36 F3 N4 O3 1+ RESIDUE 0Z6 71 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H35 CONECT O2 2 C2 H36 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 4 CG2 NE HD22 HD3 CONECT NE 3 CD CZ2 HE CONECT CZ2 3 NE NH1 NH2 CONECT NH1 3 CZ2 HH11 HH12 CONECT NH2 3 CZ2 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HD22 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H35 1 C2 CONECT H36 1 O2 END HET 0Z6 71 HETSYN 0Z6 FFRCK HETNAM 0Z6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0Z6 }-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide FORMUL 0Z6 C25 H36 Cl1 N6 O3 1+ RESIDUE 0Z9 50 CONECT O4 2 C11 C10 CONECT O5 1 C10 CONECT C11 4 O4 C12 H19 H20 CONECT C12 3 C11 C15 C16 CONECT C13 3 C14 C17 H21 CONECT C14 3 C13 C15 H22 CONECT C15 3 C12 C14 H23 CONECT C16 3 C12 C17 H24 CONECT C17 3 C13 C16 H25 CONECT C10 3 O4 O5 N CONECT N 3 C10 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 OH HN2 CONECT OH 2 N2 HO CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN2 1 N2 CONECT HO 1 OH END HET 0Z9 50 HETNAM 0Z9 N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamid HETNAM 2 0Z9 e FORMUL 0Z9 C17 H25 N3 O5 RESIDUE 0ZA 49 CONECT CL1 1 C6 CONECT C6 3 CL1 C5 C1 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C2 3 C3 C1 C7 CONECT C1 3 C6 C2 H3 CONECT C10 3 C3 N9 N13 CONECT N9 2 C10 C8 CONECT C8 4 N9 C11 C12 C7 CONECT C11 4 C8 H4 H5 H6 CONECT C12 4 C8 H7 H8 H9 CONECT C7 4 C2 C8 H10 H11 CONECT N13 3 C10 C14 H12 CONECT C14 4 N13 C25 C18 H13 CONECT C25 3 C14 N24 N27 CONECT N24 2 C25 C29 CONECT C29 3 N24 O28 O26 CONECT O28 1 C29 CONECT O26 2 C29 N27 CONECT N27 3 C25 O26 H14 CONECT C18 4 C14 C19 H15 H16 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C23 C21 H19 CONECT C21 3 C22 C20 H20 CONECT C20 3 C19 C21 H21 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 N27 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C22 CONECT H20 1 C21 CONECT H21 1 C20 END HET 0ZA 49 HETNAM 0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 0ZA n-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one FORMUL 0ZA C21 H21 Cl1 N4 O2 RESIDUE 0ZB 52 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 OD2 CONECT OD1 1 CG1 CONECT OD2 2 CG1 HD2 CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C11 H1 H2A CONECT C11 3 C3 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD2 1 OD2 CONECT HN2 1 N2 CONECT H1 1 C3 CONECT H2A 1 C3 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0ZB 52 HETNAM 0ZB N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentan HETNAM 2 0ZB oyl]-L-alpha-asparagine FORMUL 0ZB C18 H25 N3 O6 RESIDUE 0ZC 56 CONECT N 3 CA C2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT C2 3 N O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 O8 C5 CONECT O8 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O8 C6 H7 CONECT N1 3 C CA1 C9 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 3 CB1 CD21 CD11 CONECT CD21 3 CG1 CE2 CE3 CONECT CE2 3CD21 NE1 CZ2 CONECT CE3 3CD21 CZ3 HE3 CONECT CD11 3 CG1 NE1 C9 CONECT NE1 3 CE2 CD11 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C9 4 N1 CD11 H91 H92 CONECT C1 3 CA1 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET 0ZC 56 HETSYN 0ZC Furoyl-LeusycloTrp; Po1656 HETNAM 0ZC (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrah HETNAM 2 0ZC ydro-1H-beta-carboline-3-carboxylic acid FORMUL 0ZC C23 H25 N3 O5 RESIDUE 0ZD 112 CONECT O62 2 C60 H1 CONECT C60 3 O62 O61 C56 CONECT O61 1 C60 CONECT C56 4 C60 C57 N40 H2 CONECT C57 4 C56 C59 C58 H3 CONECT C59 4 C57 H4 H5 H6 CONECT C58 4 C57 H7 H8 H9 CONECT N40 3 C56 S41 C39 CONECT S41 4 N40 O43 C45 O42 CONECT O43 1 S41 CONECT C45 3 S41 C5A C46 CONECT C5A 3 C45 C49 H10 CONECT C49 3 C5A C48 H11 CONECT C48 3 C49 C50 C47 CONECT C50 3 C48 C55 C51 CONECT C55 3 C50 C54 H12 CONECT C54 3 C55 C53 H13 CONECT C53 3 C54 C52 H14 CONECT C52 3 C53 C51 H15 CONECT C51 3 C50 C52 H16 CONECT C47 3 C48 C46 H17 CONECT C46 3 C45 C47 H18 CONECT O42 1 S41 CONECT C39 4 N40 C38 H19 H20 CONECT C38 4 C39 N37 H21 H22 CONECT N37 3 C38 C35 H23 CONECT C35 3 N37 O36 C33 CONECT O36 1 C35 CONECT C33 3 C35 C32 C34 CONECT C32 3 C33 C31 H24 CONECT C31 3 C32 C30 H25 CONECT C30 3 C31 C29 H26 CONECT C34 3 C33 C29 H27 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 O28 N26 CONECT O28 1 C27 CONECT N26 3 C27 C25 H28 CONECT C25 4 N26 C24 H29 H30 CONECT C24 4 C25 N16 H31 H32 CONECT N16 3 C24 C17 S13 CONECT C17 4 N16 C21 C18 H33 CONECT C21 3 C17 O23 O22 CONECT O23 2 C21 H34 CONECT O22 1 C21 CONECT C18 4 C17 C20 C19 H35 CONECT C20 4 C18 H36 H37 H38 CONECT C19 4 C18 H39 H40 H41 CONECT S13 4 N16 O14 O15 C10 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C10 3 S13 C9 C11 CONECT C9 3 C10 C8 H42 CONECT C8 3 C9 C7 H43 CONECT C11 3 C10 C12 H44 CONECT C12 3 C11 C7 H45 CONECT C7 3 C8 C12 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H46 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C1 C3 H50 CONECT H1 1 O62 CONECT H2 1 C56 CONECT H3 1 C57 CONECT H4 1 C59 CONECT H5 1 C59 CONECT H6 1 C59 CONECT H7 1 C58 CONECT H8 1 C58 CONECT H9 1 C58 CONECT H10 1 C5A CONECT H11 1 C49 CONECT H12 1 C55 CONECT H13 1 C54 CONECT H14 1 C53 CONECT H15 1 C52 CONECT H16 1 C51 CONECT H17 1 C47 CONECT H18 1 C46 CONECT H19 1 C39 CONECT H20 1 C39 CONECT H21 1 C38 CONECT H22 1 C38 CONECT H23 1 N37 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C30 CONECT H27 1 C34 CONECT H28 1 N26 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C17 CONECT H34 1 O23 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C19 CONECT H42 1 C9 CONECT H43 1 C8 CONECT H44 1 C11 CONECT H45 1 C12 CONECT H46 1 C6 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 END HET 0ZD 112 HETNAM 0ZD N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-met HETNAM 2 0ZD hyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxam HETNAM 3 0ZD ide FORMUL 0ZD C46 H50 N4 O10 S2 RESIDUE 0ZE 78 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 C10 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C2 C5 C9 CONECT N2 3 C8 HN21 HN22 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA O C17 H37 CONECT O 2 C H38 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C17 3 C N11 S1 CONECT N11 2 C17 C21 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H3 CONECT C41 3 C31 C51 H4 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H6 CONECT C71 3 C21 C61 S1 CONECT S1 2 C17 C71 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT H4 1 C41 CONECT H51 1 C51 CONECT H6 1 C61 CONECT H37 1 C CONECT H38 1 O END HET 0ZE 78 HETSYN 0ZE MOL-168 HETNAM 0ZE [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmeth HETNAM 2 0ZE yl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino] HETNAM 3 0ZE -5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azan HETNAM 4 0ZE yl-methylidene]azanium FORMUL 0ZE C29 H38 N7 O3 S1 1+ RESIDUE 0ZG 58 CONECT S 4 O1S O2S C1 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C4 H1 H2A H3A CONECT N1 3 C21 C61 C7 CONECT C21 4 N1 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N1 C51 H61 H62 CONECT N 3 S CA H CONECT CA 4 N C7 CB HA CONECT C7 3 N1 CA O CONECT O 1 C7 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CF 3 CE1 NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET 0ZG 58 HETSYN 0ZG 4-TAPAP HETNAM 0ZG 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-pip HETNAM 2 0ZG eridin-1-ylpropyl]benzenecarboximidamide FORMUL 0ZG C22 H28 N4 O3 S1 RESIDUE 0ZI 74 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N11 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N11 3 C C21 C61 CONECT C21 4 N11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 C1' H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C41 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 0ZI 74 HETSYN 0ZI DAPA HETNAM 0ZI amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo HETNAM 2 0ZI nyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino} HETNAM 3 0ZI methaniminium FORMUL 0ZI C25 H39 N6 O3 S1 1+ RESIDUE 0ZJ 71 CONECT C1 3 O2 C2 N CONECT O2 1 C1 CONECT C2 4 C1 S2 H21 H22 CONECT S2 2 C2 HS2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O1 N2 CONECT O1 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C3 CA2 H1 CONECT CA2 4 N2 C4 CB2 HA2 CONECT C4 4 CA2 O3 CM H35 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH1 H34 CONECT NH2 3 CZ1 HH21 HH22 CONECT O3 2 C4 H36 CONECT CM 4 C4 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS2 1 S2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT H35 1 C4 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H36 1 O3 CONECT H34 1 NH1 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0ZJ 71 HETSYN 0ZJ ATA-FPR-CH2Cl, ATA-PPACK HETNAM 0ZJ N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino( HETNAM 2 0ZJ iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-pr HETNAM 3 0ZJ olinamide FORMUL 0ZJ C23 H36 Cl1 N6 O4 S1 1+ RESIDUE 0ZL 93 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O3 N2 CONECT O3 1 C2 CONECT CB1 4 CA1 CG1 HB2 HB3 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT C11 4 N2 C21 C7' H11 CONECT N2 3 C2 C11 HN2 CONECT C21 4 C11 O21 C31 H2 CONECT O21 2 C21 HO2 CONECT C31 4 C21 O31 C41 H3 CONECT O31 2 C31 HO3 CONECT C41 4 C31 C5 H411 H421 CONECT C5 4 C41 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C7' 4 C11 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD24 1CD21 CONECT HD25 1CD21 CONECT HD26 1CD21 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT HO2 1 O21 CONECT H3 1 C31 CONECT HO3 1 O31 CONECT H411 1 C41 CONECT H421 1 C41 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET 0ZL 93 HETNAM 0ZL N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexyl HETNAM 2 0ZL methyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide FORMUL 0ZL C29 H55 N3 O6 RESIDUE 0ZN 68 CONECT CA 4 CB1 CB2 N HA2 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT N 3 CA CA1 H CONECT CA1 4 N C CB HA CONECT C 3 CA1 O N1 CONECT O 1 C CONECT CB 4 CA1 CG1 HB2 HB3 CONECT CG1 4 CB CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N1 3 C CA2 H1 CONECT CA2 4 N1 C1 CB3 HA1 CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB3 4 CA2 CG2 HB21 HB31 CONECT CG2 3 CB3 CD11 CD21 CONECT CD11 3 CG2 NE1 HD1 CONECT CD21 3 CG2 CE21 CE3 CONECT NE1 3CD11 CE21 HE11 CONECT CE21 3CD21 NE1 CZ21 CONECT CE3 3CD21 CZ3 HE3 CONECT CZ21 3CE21 CH2 HZ21 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA2 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA2 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HD1 1CD11 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0ZN 68 HETNAM 0ZN N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan FORMUL 0ZN C27 H33 N3 O5 RESIDUE 0ZO 72 CONECT C6 3 O4 C4 N CONECT O4 1 C6 CONECT C4 4 C6 C7 H5 H6 CONECT C7 4 C4 C8 H7 H8 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 H9 CONECT N 3 C6 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT N2 3 C1 CA2 CD CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG HB22 HB32 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 N2 CG HD2 HD3 CONECT C3 4 O3 CA3 CM H2 CONECT O3 2 C3 H4 CONECT CA3 4 C3 N3 CB3 HA3 CONECT N3 3 C2 CA3 H3 CONECT CB3 4 CA3 CG1 HB23 HB33 CONECT CG1 3 CB3 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C3 CL1 HM1 HM2 CONECT CL1 1 CM CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 O6 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H4 1 O3 CONECT HA3 1 CA3 CONECT H3 1 N3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0ZO 72 HETSYN 0ZO AAPF-chloromethylketone, AAPF-cmk HETNAM 0ZO N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c HETNAM 2 0ZO hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide FORMUL 0ZO C25 H35 Cl1 N4 O7 RESIDUE 0ZP 128 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB11 HB12 CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB21 HB22 CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB23 HB31 CONECT CG1 4 CB3 CD1 CD21 HG CONECT CD1 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE2 HD23 HD22 CONECT CE11 4 CD1 CZ HE12 HE13 CONECT CE2 4CD21 CZ HE23 HE22 CONECT CZ 4CE11 CE2 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C2 HA21 CONECT CB21 4CA21 CG2 HB24 HB25 CONECT CG2 4CB21 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C2 3CA21 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN1 CONECT CA3 4 N2 CB4 HA11 HA22 CONECT CB4 4 CA3 CG11 CG21 HB CONECT CG11 4 CB4 CD11 HG11 HG12 CONECT CG21 4 CB4 HG21 HG22 HG23 CONECT CD11 4CG11 HD11 HD21 HD3 CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H 1 N CONECT HA1 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H1 1 N1 CONECT HA2 1 CA2 CONECT HB23 1 CB3 CONECT HB31 1 CB3 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1CD21 CONECT HD22 1CD21 CONECT HE12 1CE11 CONECT HE13 1CE11 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1CA21 CONECT HB24 1CB21 CONECT HB25 1CB21 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN1 1 N2 CONECT HA11 1 CA3 CONECT HA22 1 CA3 CONECT HB 1 CB4 CONECT HG11 1CG11 CONECT HG12 1CG11 CONECT HG21 1CG21 CONECT HG22 1CG21 CONECT HG23 1CG21 CONECT HD11 1CD11 CONECT HD21 1CD11 CONECT HD3 1CD11 END HET 0ZP 128 HETSYN 0ZP PD125967 HETNAM 0ZP N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4 HETNAM 2 0ZP -{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol- HETNAM 3 0ZP 3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylm HETNAM 4 0ZP ethyl)propanoyl]-L-alaninamide FORMUL 0ZP C51 H68 N5 O4 1+ RESIDUE 0ZQ 99 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA CM HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3CD12 CZ2 HE12 CONECT CE22 3CD22 CZ2 HE23 CONECT CZ2 3CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC1 1 C4 CONECT HC2 1 C4 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1CD12 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE23 1CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZQ 99 HETNAM 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L HETNAM 2 0ZQ -phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide FORMUL 0ZQ C38 H49 N5 O7 RESIDUE 0ZR 101 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OS CM HC CONECT OS 2 C4 HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE22 HE23 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3CD12 CZ2 HE12 CONECT CE22 3CD22 CZ2 HE24 CONECT CZ2 3CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1CD12 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE24 1CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZR 101 HETNAM 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZR henylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalanina HETNAM 3 0ZR mide FORMUL 0ZR C38 H50 N6 O7 RESIDUE 0ZS 100 CONECT O1 1 C CONECT C 3 O1 O2 N1 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 4 CA1 OXT CM HC CONECT OXT 2 C5 HOR CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT CM 4 C5 N HM1 HM2 CONECT N 3 CM CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N2 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C4 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB33 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3CD12 CZ2 HE12 CONECT CE22 3CD22 CZ2 HE23 CONECT CZ2 3CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HC 1 C5 CONECT HOR 1 OXT CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HD12 1CD12 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE23 1CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZS 100 HETNAM 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZS henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala HETNAM 3 0ZS ninamide FORMUL 0ZS C38 H49 N5 O8 RESIDUE 0ZT 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OS CM HC CONECT OS 2 C4 HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3CD12 CZ2 HE12 CONECT CE22 3CD22 CZ2 HE23 CONECT CZ2 3CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1CD12 CONECT HD22 1CD22 CONECT HE12 1CE12 CONECT HE23 1CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZT 100 HETNAM 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZT henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala HETNAM 3 0ZT ninamide FORMUL 0ZT C38 H49 N5 O8 RESIDUE 0ZW 77 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 HN1 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG HB11 HB21 CONECT CG 4 CB2 CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT B 3 CA2 O4 O11 CONECT O4 2 B HO CONECT C11 4 O11 C21 H111 H121 CONECT O11 2 B C11 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 O31 H311 H321 CONECT O31 2 C31 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN1 1 N2 CONECT HA2 1 CA2 CONECT HB11 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO 1 O4 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT HO3 1 O31 END HET 0ZW 77 HETNAM 0ZW N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[h HETNAM 2 0ZW ydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide FORMUL 0ZW C21 H44 B1 N4 O7 1+ RESIDUE 0ZX 78 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 H2N CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG H1B H2B CONECT CG 4 CB2 CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA2 OXT O4 CONECT OXT 2 B C11 CONECT C11 4 OXT C21 H111 H211 CONECT C21 4 C11 H121 H221 H321 CONECT O4 2 B C31 CONECT C31 4 O4 C51 H131 H231 CONECT C51 4 C31 H15 H25 H35 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H2N 1 N2 CONECT HA2 1 CA2 CONECT H1B 1 CB2 CONECT H2B 1 CB2 CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H111 1 C11 CONECT H211 1 C11 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H15 1 C51 CONECT H25 1 C51 CONECT H35 1 C51 END HET 0ZX 78 HETNAM 0ZX N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(die HETNAM 2 0ZX thoxyboranyl)pentyl]-L-valinamide FORMUL 0ZX C22 H45 B1 N4 O6 RESIDUE 0ZY 70 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 HN CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG HB4 HBA CONECT CG 4 CB2 CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE HNZ HNZA HNZB CONECT B 3 CA2 O4 O21 CONECT O4 2 B HO CONECT O21 2 B C6 CONECT C6 4 O21 H2 HC HF CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN 1 N2 CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HNZB 1 NZ CONECT HO 1 O4 CONECT HA2 1 CA2 CONECT HB4 1 CB2 CONECT HBA 1 CB2 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT H2 1 C6 CONECT HC 1 C6 CONECT HF 1 C6 END HET 0ZY 70 HETNAM 0ZY N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[h HETNAM 2 0ZY ydroxy(methoxy)boranyl]pentyl}-L-valinamide FORMUL 0ZY C19 H40 B1 N4 O6 1+ RESIDUE 0ZZ 69 CONECT C2 3 C3 O1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 C1 H6 CONECT O1 2 C2 C7 CONECT C7 4 O1 H71 H72 H73 CONECT BR1 1 C5 CONECT C1 3 C2 C6 CH3 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C1 C H1 H2 CONECT N 3 C CA H CONECT CA 4 N C8 CB HA CONECT C8 3 CA O2 N1 CONECT O2 1 C8 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C8 CA1 H5 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 4 CA1 O3 C11 H80 CONECT O3 2 C9 H81 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C11 4 C9 S2 H11 H12 CONECT S2 2 C11 C31 CONECT C31 4 S2 C41 H31 H32 CONECT C41 3 C31 C51 C91 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 C61 C81 H7 CONECT C81 3 C71 C91 H8 CONECT C91 3 C41 C81 H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H5 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD2 1 OD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H7 1 C71 CONECT H8 1 C81 CONECT H9 1 C91 CONECT H80 1 C9 CONECT H81 1 O3 END HET 0ZZ 69 HETNAM 0ZZ 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-va HETNAM 2 0ZZ lyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid FORMUL 0ZZ C26 H33 Br1 N2 O6 S1 RESIDUE 100 28 CONECT N1 3 N3 N2 HN1 CONECT N3 2 N1 C3 CONECT C3 3 N3 N4 C8 CONECT N4 2 C3 N2 CONECT N2 2 N1 N4 CONECT C8 3 C3 C9 O1 CONECT C9 3 C8 C11 H9 CONECT O1 2 C8 HO1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C10 CL1 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 C7 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C12 C11 CONECT C12 3 C7 N9 H12 CONECT N9 3 C5 C12 HN9 CONECT C11 3 C9 C7 O2 CONECT O2 1 C11 CONECT CL1 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN9 1 N9 END HET 100 28 HETNAM 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P HETNAM 2 100 ROPENONE FORMUL 100 C12 H8 Cl1 N5 O2 RESIDUE 101 36 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 101 36 HETNAM 101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 101 C10 H14 N5 O6 P1 RESIDUE 102 48 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 102 48 HETNAM 102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 102 C10 H16 N5 O13 P3 S1 RESIDUE 103 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 103 35 HETNAM 103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 103 C10 H14 N5 O5 P1 RESIDUE 104 28 CONECT N1 3 C2 H11 H12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 104 28 HETSYN 104 TRIENTINE HETNAM 104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE FORMUL 104 C6 H18 N4 RESIDUE 105 32 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT N11 2 O10 C12 CONECT O10 2 N11 C8 CONECT C8 3 C7 O10 C9 CONECT C12 3 C7 N11 C13 CONECT C9 4 C8 H91 H92 H93 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET 105 32 HETSYN 105 CLOXACILLIN DERIVATIVE HETNAM 105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE HETNAM 2 105 ] BORONIC ACID FORMUL 105 C12 H12 B1 Cl1 N2 O4 RESIDUE 106 32 CONECT N1 2 C2 C8 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 BR4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N17 CONECT BR4 1 C5 CONECT N17 2 N12 C19 CONECT C19 3 N17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT S27 4 C22 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 H301 H302 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H301 1 N30 CONECT H302 1 N30 END HET 106 32 HETNAM 106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE FORMUL 106 C14 H9 Br1 N4 O3 S1 RESIDUE 107 46 CONECT O1 1 C2 CONECT C2 3 O1 N3 C13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 2 C7 C9 CONECT C9 3 N8 S10 H9 CONECT S10 2 C9 C11 CONECT C11 3 C7 S10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 3 C2 C12 C14 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT S22 4 C19 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 C31 H25 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 N25 N30 C32 CONECT C32 3 C27 C31 H32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 END HET 107 46 HETNAM 107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N- HETNAM 2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE FORMUL 107 C21 H15 N5 O3 S2 RESIDUE 108 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C4 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 108 32 HETNAM 108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 108 D FORMUL 108 C11 H15 N3 O3 RESIDUE 109 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C3 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 109 32 HETNAM 109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 109 D FORMUL 109 C11 H15 N3 O3 RESIDUE 10A 71 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N1 H101 H102 CONECT N1 4 C10 C11 C12 C13 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 10A 71 HETNAM 10A DIDECYL-DIMETHYL-AMMONIUM FORMUL 10A C22 H48 N1 1+ RESIDUE 10B 45 CONECT O14 1 S13 CONECT S13 4 O14 O13 N12 C28 CONECT O13 1 S13 CONECT N12 3 S13 O15 C31 CONECT O15 2 N12 C67 CONECT C67 4 O15 C69 C68 H1 CONECT C69 4 C67 H2 H3 H4 CONECT C68 4 C67 H5 H6 H7 CONECT C31 4 N12 C11 H8 H9 CONECT C11 3 C31 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 O7 H10 CONECT O7 2 N2 H11 CONECT C28 3 S13 C14 C29 CONECT C14 3 C28 C17 H12 CONECT C17 3 C14 C16 H13 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C29 H14 CONECT C29 3 C28 C15 H15 CONECT C21 3 C16 C26 C30 CONECT C26 3 C21 C25 H16 CONECT C25 3 C26 C24 H17 CONECT C24 3 C25 C23 H18 CONECT C23 3 C24 C30 H19 CONECT C30 3 C21 C23 H20 CONECT H1 1 C67 CONECT H2 1 C69 CONECT H3 1 C69 CONECT H4 1 C69 CONECT H5 1 C68 CONECT H6 1 C68 CONECT H7 1 C68 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 N2 CONECT H11 1 O7 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C29 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C24 CONECT H19 1 C23 CONECT H20 1 C30 END HET 10B 45 HETSYN 10B N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-y HETSYN 2 10B loxy)glycinamide HETNAM 10B N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohyd HETNAM 2 10B roxamic acid FORMUL 10B C17 H20 N2 O5 S1 RESIDUE 10C 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT O3P 1 P CONECT P 4 O5' O3P O1P O2P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 xxCONECT HOP1 1 O1P xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2'1 1 C2' CONECT H3T 1 O3' END HET 10C 36 HETNAM 10C 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L HETNAM 2 10C -LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE FORMUL 10C C10 H14 N3 O8 P1 RESIDUE 10D 26 CONECT O14 2 P10 H1 CONECT P10 4 O14 O11 O15 O9 CONECT O11 1 P10 CONECT O15 2 P10 H2 CONECT O9 2 P10 P8 CONECT P8 4 O9 O12 O13 O7 CONECT O12 1 P8 CONECT O13 2 P8 H3 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H9 H10 H11 CONECT C1 4 C3 F2 H12 H13 CONECT F2 1 C1 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O13 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C1 CONECT H13 1 C1 END HET 10D 26 HETNAM 10D (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosp HETNAM 2 10D hate FORMUL 10D C5 H11 F1 O7 P2 RESIDUE 10E 28 CONECT O13 1 P12 CONECT P12 4 O13 O14 O15 O11 CONECT O14 2 P12 H1 CONECT O15 2 P12 H2 CONECT O11 2 P12 P8 CONECT P8 4 O11 O9 O10 O7 CONECT O9 1 P8 CONECT O10 2 P8 H3 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H7 H8 H9 CONECT C1 4 C3 N2 H10 H11 CONECT N2 3 C1 H12 H13 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O10 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 N2 CONECT H13 1 N2 END HET 10E 28 HETNAM 10E (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosph HETNAM 2 10E ate FORMUL 10E C5 H13 N1 O7 P2 RESIDUE 10F 63 CONECT N1 3 C2 C8A HN1 CONECT C2 4 N1 NA2 N3 H2 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4A H4 CONECT O4 2 C4 HO4 CONECT C4A 4 C4 N5 C8A H4A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 4 N1 C4A N8 H8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 C14 C18 CONECT C11 3 C12 C16 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C11 N O CONECT N 3 C17 CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT CT 3 CA O2 O1 CONECT O2 1 CT CONECT O1 2 CT HO1 CONECT C18 3 N10 O5 H18 CONECT O5 1 C18 CONECT O 1 C17 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H4A 1 C4A CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 CONECT HO1 1 O1 CONECT H18 1 C18 END HET 10F 63 HETNAM 10F N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydrop HETNAM 2 10F teridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-gl HETNAM 3 10F utamic acid FORMUL 10F C20 H29 N7 O7 RESIDUE 10G 27 CONECT O13 1 P12 CONECT P12 4 O13 O14 O15 O11 CONECT O14 2 P12 H1 CONECT O15 2 P12 H2 CONECT O11 2 P12 P8 CONECT P8 4 O11 O9 O10 O7 CONECT O9 2 P8 H3 CONECT O10 1 P8 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H7 H8 H9 CONECT C1 4 C3 S2 H10 H11 CONECT S2 2 C1 H12 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O9 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 S2 END HET 10G 27 HETNAM 10G (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen dipho HETNAM 2 10G sphate FORMUL 10G C5 H12 O7 P2 S1 RESIDUE 10H 42 CONECT CAA 4 CAS H1 H2 H3 CONECT CAS 4 CAA CAM NAU H4 CONECT CAM 4 CAS CAI H5 H6 CONECT CAI 4 CAM CAJ H7 H8 CONECT CAJ 4 CAI CAO H9 H10 CONECT CAO 4 CAJ NAU H11 H12 CONECT NAU 3 CAS CAO SAV CONECT SAV 4 NAU OAC OAD CAR CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAR 3 SAV CAH CAG CONECT CAH 3 CAR CAF H13 CONECT CAF 3 CAH CAQ H14 CONECT CAG 3 CAR CAE H15 CONECT CAE 3 CAG CAQ H16 CONECT CAQ 3 CAF CAE NAT CONECT NAT 3 CAQ CAN CAP CONECT CAN 3 NAT CAK H17 CONECT CAK 3 CAN CAL H18 CONECT CAL 4 CAK CAP H19 H20 CONECT CAP 3 NAT CAL OAB CONECT OAB 1 CAP CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAS CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 CAE CONECT H17 1 CAN CONECT H18 1 CAK CONECT H19 1 CAL CONECT H20 1 CAL END HET 10H 42 HETNAM 10H 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3 HETNAM 2 10H -dihydro-2H-pyrrol-2-one FORMUL 10H C16 H20 N2 O3 S1 RESIDUE 10J 54 CONECT C1 4 C2 N6 C8 C9 CONECT C2 4 C1 C5 C11 H1 CONECT N3 3 C4 C5 C29 CONECT C4 3 N3 N6 N21 CONECT C5 3 C2 N3 O23 CONECT N6 3 C1 C4 H22 CONECT N7 3 C9 C10 C11 CONECT C8 3 C1 C12 S14 CONECT C9 4 C1 N7 H2 H3 CONECT C10 3 N7 C17 O25 CONECT C11 4 C2 N7 H4 H5 CONECT C12 3 C8 C13 H6 CONECT C13 3 C12 C15 C18 CONECT S14 2 C8 C15 CONECT C15 3 C13 S14 H7 CONECT C16 3 C20 C22 C24 CONECT C17 3 C10 C26 C31 CONECT C18 3 C13 C22 C27 CONECT N19 1 C20 CONECT C20 2 C16 N19 CONECT N21 2 C4 H8 CONECT C22 3 C16 C18 H10 CONECT O23 1 C5 CONECT C24 3 C16 C28 H11 CONECT O25 1 C10 CONECT C26 3 C17 C30 H12 CONECT C27 3 C18 C28 H13 CONECT C28 3 C24 C27 H14 CONECT C29 4 N3 H15 H16 H17 CONECT C30 3 C26 C33 H18 CONECT C31 3 C17 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C30 C32 H21 CONECT H1 1 C2 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C15 CONECT H8 1 N21 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 N6 END HET 10J 54 HETNAM 10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxoocta HETNAM 2 10J hydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}b HETNAM 3 10J enzonitrile FORMUL 10J C25 H21 N5 O2 S1 RESIDUE 10K 40 CONECT O 1 C12 CONECT S 2 C1 C4 CONECT C1 3 S C2 H1 CONECT N1 3 C12 C13 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C13 HN2 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C14 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 O N1 C11 CONECT C13 3 N1 N2 C15 CONECT C14 3 N3 C15 C16 CONECT C15 3 C13 C14 H15 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN2 1 N2 END HET 10K 40 HETNAM 10K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)p HETNAM 2 10K henyl]acetamide FORMUL 10K C18 H17 N3 O1 S1 RESIDUE 10L 17 CONECT N3 3 C3 H31N H32N CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C1' CONECT C1' 3 C1 N1' H1' CONECT N1' 2 C1' N9 CONECT N9 3 C2 N1' H9 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H4 1 C4 CONECT H9 1 N9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' END HET 10L 17 HETNAM 10L 1H-indazol-7-amine FORMUL 10L C7 H7 N3 RESIDUE 10M 75 CONECT O10 2 C22 HO10 CONECT C22 4 O10 C21 C11 H22 CONECT C21 4 C22 O9 C14 H21 CONECT O9 2 C21 HO9 CONECT C14 4 C21 O3 C12 H14 CONECT O3 2 C14 C15 CONECT C15 4 O3 C20 O4 H15 CONECT C20 4 C15 O8 C19 H20 CONECT O8 2 C20 HO8 CONECT C19 4 C20 O7 C18 H19 CONECT O7 2 C19 HO7 CONECT C18 4 C19 O6 C16 H18 CONECT O6 2 C18 HO6 CONECT C16 4 C18 C17 O4 H16 CONECT C17 4 C16 O5 H17 H17A CONECT O5 2 C17 HO5 CONECT O4 2 C15 C16 CONECT C12 4 C14 C13 O1 H12 CONECT C13 4 C12 O2 H13 H13A CONECT O2 2 C13 HO2 CONECT O1 2 C12 C11 CONECT C11 4 C22 O1 S H11 CONECT S 2 C11 C10 CONECT C10 4 S C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HO9 1 O9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT HO7 1 O7 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO5 1 O5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 10M 75 HETSYN 10M (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4, HETSYN 2 10M 5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6 HETSYN 3 10M -hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-be HETSYN 4 10M ta-D-thiomaltoside HETNAM 10M decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyr HETNAM 2 10M anoside FORMUL 10M C22 H42 O10 S1 RESIDUE 10N 51 CONECT N1 2 C2 C20 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 N5 C19 CONECT N5 3 C4 C6 H2 CONECT C6 4 N5 C7 H3 H4 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 N11 H7 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 S14 C18 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 4 S14 H8 H9 H10 CONECT C18 4 N13 H11 H12 H13 CONECT C19 3 C4 C20 C23 CONECT C20 3 N1 C19 N21 CONECT N21 3 C20 C22 H14 CONECT C22 3 N21 C23 C24 CONECT C23 3 C19 C22 H15 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H16 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C24 C28 H20 CONECT C30 2 C3 N31 CONECT N31 1 C30 CONECT H1 1 C2 CONECT H2 1 N5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 N21 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 END HET 10N 51 HETNAM 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl) HETNAM 2 10N amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide FORMUL 10N C22 H20 N6 O2 S1 RESIDUE 10O 55 CONECT C1 4 C2 N2 C5 C6 CONECT C2 4 C1 C4 C7 H1 CONECT N1 3 C3 C4 C15 CONECT C3 3 N1 N2 N5 CONECT C4 3 C2 N1 O1 CONECT N2 3 C1 C3 H23 CONECT C5 3 C1 C8 S1 CONECT N3 3 C6 C7 C11 CONECT C6 4 C1 N3 H2 H3 CONECT C7 4 C2 N3 H4 H5 CONECT C8 3 C5 C9 H6 CONECT C9 3 C8 C10 C12 CONECT S1 2 C5 C10 CONECT C10 3 C9 S1 H7 CONECT C11 3 N3 N6 C18 CONECT N4 1 C13 CONECT N5 2 C3 H8 CONECT C12 3 C9 C14 C17 CONECT C13 2 N4 C16 CONECT O1 1 C4 CONECT N6 2 C11 C20 CONECT C14 3 C12 C16 H10 CONECT C15 4 N1 H11 H12 H13 CONECT C16 3 C13 C14 C21 CONECT C17 3 C12 C19 H14 CONECT C18 3 C11 C22 H15 CONECT C19 3 C17 C21 H16 CONECT C20 3 N6 C23 O2 CONECT C21 3 C16 C19 H17 CONECT C22 3 C18 C23 H18 CONECT C23 3 C20 C22 H19 CONECT O2 2 C20 C24 CONECT C24 4 O2 H20 H21 H22 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N5 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 N2 END HET 10O 55 HETNAM 10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3- HETNAM 2 10O methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl HETNAM 3 10O ]thiophen-3-yl}benzonitrile FORMUL 10O C24 H22 N6 O2 S1 RESIDUE 10P 54 CONECT N22 3 C3 HN22 HN2A CONECT C3 4 N22 C4 C2 H3 CONECT C4 3 C3 O24 N23 CONECT O24 1 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C5 C9 CONECT C5 3 C1 C6 H5 CONECT C9 3 C1 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N23 3 C4 C10 C16 CONECT C10 4 N23 C11 C14 H10 CONECT C11 3 C10 O25 N26 CONECT O25 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N23 C15 H16 H16A CONECT C12 4 C13 N26 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N27 H17 CONECT C18 4 N27 H18 H18A H18B CONECT C19 3 C20 N27 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N26 3 C11 C12 HN26 CONECT N27 3 C17 C18 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN26 1 N26 END HET 10P 54 HETNAM 10P D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-pr HETNAM 2 10P olinamide FORMUL 10P C21 H27 N4 O2 1+ RESIDUE 10Q 52 CONECT C1 4 C2 N2 C5 C6 CONECT C2 4 C1 C4 C7 H1 CONECT N1 3 C3 C4 C17 CONECT C3 3 N1 N2 N5 CONECT C4 3 C2 N1 O1 CONECT N2 3 C1 C3 H20 CONECT C5 3 C1 C8 S1 CONECT N3 3 C6 C7 C11 CONECT C6 4 C1 N3 H2 H3 CONECT C7 4 C2 N3 H4 H5 CONECT C8 3 C5 C9 H6 CONECT C9 3 C8 C10 C12 CONECT S1 2 C5 C10 CONECT C10 3 C9 S1 H7 CONECT C11 3 N3 C13 N6 CONECT N4 1 C14 CONECT N5 2 C3 H8 CONECT C12 3 C9 C16 C19 CONECT C13 3 C11 C15 C24 CONECT C14 2 N4 C18 CONECT O1 1 C4 CONECT C15 3 C13 C22 H10 CONECT C16 3 C12 C18 H11 CONECT C17 4 N1 H12 H13 H14 CONECT C18 3 C14 C16 C23 CONECT N6 2 C11 C20 CONECT C19 3 C12 C21 H15 CONECT C20 3 N6 C22 H16 CONECT C21 3 C19 C23 H17 CONECT C22 3 C15 C20 H18 CONECT C23 3 C18 C21 H19 CONECT C24 2 C13 N7 CONECT N7 1 C24 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N5 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 N2 END HET 10Q 52 HETNAM 10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-i HETNAM 2 10Q mino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin HETNAM 3 10Q -6-yl}pyridine-3-carbonitrile FORMUL 10Q C24 H19 N7 O1 S1 RESIDUE 10R 73 CONECT O1 2 C9 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C23 C24 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C27 HO4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 4 C9 C10 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 O1 C5 C6 C7 CONECT C10 4 C6 H10 H10A H10B CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 O2 C22 H23 H23A CONECT C24 4 O2 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O4 C26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HB10 1 B10 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H2A 1 C2 CONECT H22A 1 C22 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H3A 1 C3 CONECT H23A 1 C23 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H4A 1 C4 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H6A 1 C6 CONECT H26A 1 C26 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H7A 1 C7 CONECT H27A 1 C27 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 10R 73 HETNAM 10R 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr HETNAM 2 10R oxyheptyl)-1,12-dicarba-closo-dodecaborane FORMUL 10R C17 H42 B10 O4 RESIDUE 10S 73 CONECT O1 2 C9 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C23 C24 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C27 HO4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 4 C9 C10 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 O1 C5 C6 C7 CONECT C10 4 C6 H10 H10A H10B CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 O2 C22 H23 H23A CONECT C24 4 O2 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O4 C26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HB10 1 B10 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H2A 1 C2 CONECT H22A 1 C22 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H3A 1 C3 CONECT H23A 1 C23 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H4A 1 C4 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H6A 1 C6 CONECT H26A 1 C26 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H7A 1 C7 CONECT H27A 1 C27 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 10S 73 HETNAM 10S 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr HETNAM 2 10S oxyheptyl)-1,12-dicarba-closo-dodecaborane FORMUL 10S C17 H42 B10 O4 RESIDUE 10T 47 CONECT C4 4 C5 C2 H4 H4A CONECT C5 3 C4 C17 N6 CONECT C7 3 C8 C12 N6 CONECT C8 4 C7 H8 H8A H8B CONECT C13 3 O14 O15 C12 CONECT C17 3 C5 C16 C18 CONECT C20 3 C21 C26 C16 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT C12 3 C7 C13 C16 CONECT C16 3 C17 C20 C12 CONECT C23 3 C22 C24 C25 CONECT C25 3 C26 C23 H25 CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 HN19 HN1A CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C2 H3 H3A H3B CONECT N6 2 C5 C7 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO15 1 O15 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 10T 47 HETSYN 10T TAK-986 HETNAM 10T 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methyl HETNAM 2 10T propyl)pyridine-3-carboxic acid FORMUL 10T C19 H24 N2 O2 RESIDUE 10U 56 CONECT C14 3 O32 C15 N1 CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N1 3 C14 C2 C5 CONECT C2 4 N1 C7 C3 H2 CONECT C7 3 C2 O22 N23 CONECT O22 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H27 1 C27 CONECT H26 1 C26 END HET 10U 56 HETSYN 10U (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methy HETSYN 2 10U l]benzyl}pyrrolidine-2-carboxamide HETNAM 10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)et HETNAM 2 10U hanoyl)pyrrolidine-2-carboxamide FORMUL 10U C20 H29 N5 O2 RESIDUE 10V 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 S1 C11 CONECT S1 2 C9 C10 CONECT C10 3 C7 S1 H6 CONECT C11 4 C9 C12 N2 C15 CONECT C12 4 C11 C13 C18 H7 CONECT C13 3 C12 N1 O1 CONECT N1 3 C13 C14 C16 CONECT C14 3 N1 N2 N3 CONECT N2 3 C11 C14 H23 CONECT N3 2 C14 H8 CONECT C15 4 C11 N5 H10 H11 CONECT C16 4 N1 H12 H13 H14 CONECT O1 1 C13 CONECT C17 2 C3 N4 CONECT N4 1 C17 CONECT C18 4 C12 N5 H15 H16 CONECT N5 3 C15 C18 C21 CONECT C19 3 C20 C24 H17 CONECT C20 3 C19 C21 O2 CONECT C21 3 N5 C20 N6 CONECT C23 3 C24 N6 H18 CONECT C24 3 C19 C23 H19 CONECT C25 4 O2 H20 H21 H22 CONECT O2 2 C20 C25 CONECT N6 2 C21 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 N3 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 N2 END HET 10V 55 HETNAM 10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3- HETNAM 2 10V methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl HETNAM 3 10V ]thiophen-3-yl}benzonitrile FORMUL 10V C24 H22 N6 O2 S1 RESIDUE 10W 52 CONECT C1 3 N1 O1 C4 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C5 H21 CONECT N3 2 C2 H1 CONECT C3 4 N1 H3 H4 H5 CONECT O1 1 C1 CONECT C4 4 C1 C5 C7 H6 CONECT C5 4 N2 C4 C6 C8 CONECT C6 4 C5 N4 H7 H8 CONECT N4 3 C6 C7 C19 CONECT C7 4 C4 N4 H9 H10 CONECT C8 3 C5 C9 S1 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 S1 C12 CONECT S1 2 C8 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 F1 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 2 C14 N5 CONECT N5 1 C18 CONECT F1 1 C15 CONECT C19 3 N4 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 H20 CONECT H1 1 N3 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 N2 END HET 10W 52 HETNAM 10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-ph HETNAM 2 10W enyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophe HETNAM 3 10W n-2-yl}benzonitrile FORMUL 10W C24 H20 F1 N5 O1 S1 RESIDUE 10X 51 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAD H4 H5 CONECT CAD 3 CAH CAF H6 CONECT CAF 3 CAD CAO H7 CONECT CAO 4 CAF CAT H8 H9 CONECT CAT 4 CAO OAR CAU H10 CONECT OAR 2 CAT CAU CONECT CAU 4 CAT OAR CAP H11 CONECT CAP 4 CAU CAG H12 H13 CONECT CAG 3 CAP CAE H14 CONECT CAE 3 CAG CAI H15 CONECT CAI 4 CAE CAJ H16 H17 CONECT CAJ 4 CAI CAK H18 H19 CONECT CAK 4 CAJ CAL H20 H21 CONECT CAL 4 CAK CAM H22 H23 CONECT CAM 4 CAL CAN H24 H25 CONECT CAN 4 CAM CAQ H26 H27 CONECT CAQ 4 CAN CAS H28 H29 CONECT CAS 3 CAQ OAC OAB CONECT OAC 1 CAS CONECT OAB 2 CAS H30 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAT CONECT H11 1 CAU CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAI CONECT H17 1 CAI CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAQ CONECT H29 1 CAQ CONECT H30 1 OAB END HET 10X 51 HETNAM 10X (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und HETNAM 2 10X ec-9-enoic acid FORMUL 10X C18 H30 O3 RESIDUE 10Y 51 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 O3 C13 H20 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H21 CONECT C14 4 C13 C15 H22 H23 CONECT C15 3 C14 C16 H24 CONECT C16 3 C15 C17 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C17 H28 H29 H30 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C18 END HET 10Y 51 HETNAM 10Y (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und HETNAM 2 10Y ec-9-enoic acid FORMUL 10Y C18 H30 O3 RESIDUE 10Z 52 CONECT C29 4 O28 H1 H2 H3 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H4 H5 CONECT C26 4 C27 N25 H6 H7 CONECT N25 3 C26 C24 H8 CONECT C24 4 N25 C18 H10 H11 CONECT C18 3 C24 C20 C19 CONECT C20 3 C18 C22 H12 CONECT C22 3 C20 C23 H13 CONECT C23 3 C22 C21 N17 CONECT C21 3 C23 C19 H14 CONECT C19 3 C18 C21 H15 CONECT N17 3 C23 C8 H16 CONECT C8 3 N17 N10 N7 CONECT N10 2 C8 C12 CONECT C12 3 N10 C14 C11 CONECT C14 3 C12 C13 H17 CONECT C13 3 C14 C15 H18 CONECT C15 3 C13 C16 C2 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 N7 H20 CONECT N7 2 C8 C9 CONECT C2 3 C15 C4 C1 CONECT C4 3 C2 C6 H21 CONECT C6 3 C4 N5 H22 CONECT N5 2 C6 C3 CONECT C3 3 N5 C1 H23 CONECT C1 3 C2 C3 H24 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 N25 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C19 CONECT H16 1 N17 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C16 CONECT H20 1 C9 CONECT H21 1 C4 CONECT H22 1 C6 CONECT H23 1 C3 CONECT H24 1 C1 END HET 10Z 52 HETNAM 10Z N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin- HETNAM 2 10Z 4-yl)quinazolin-2-amine FORMUL 10Z C23 H23 N5 O1 RESIDUE 110 78 CONECT N1 3 C1 C14 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT O3 2 C10 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C9 3 O3 O2 C3 CONECT O2 1 C9 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 N3 C19 CONECT N3 3 C18 C15 C20 CONECT C15 3 C14 N3 C16 CONECT C16 3 C17 C15 H16 CONECT C21 4 C20 N4 H211 H212 CONECT C20 3 N3 C21 O5 CONECT S1 4 O6 O7 C22 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT C24 3 C23 C29 H24 CONECT C23 3 C24 C22 C26 CONECT C22 4 S1 C23 H221 H222 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O5 1 C20 CONECT C19 4 C18 N4 H191 H192 CONECT N4 3 C21 S1 C19 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C2 4 C1 C4 C8 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 C7 H6 CONECT N2 3 C6 HD21 HD22 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 H81 H82 CONECT C3 4 C1 C9 O1 H3 CONECT O1 2 C3 HO1 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HD21 1 N2 CONECT HD22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT HO1 1 O1 END HET 110 78 HETSYN 110 BCH-10556 HETNAM 110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH HETNAM 2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6 HETNAM 3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER FORMUL 110 C28 H38 N4 O7 S1 RESIDUE 111 53 CONECT O5 1 S2 CONECT S2 4 O5 O4 C13 N2 CONECT O4 1 S2 CONECT C13 4 S2 H131 H132 H133 CONECT N2 3 S2 C17 HN2 CONECT C17 4 N2 C11 C9 H17 CONECT C11 4 C17 N1 H111 H112 CONECT C9 4 C17 C8 H91 H92 CONECT C8 4 C9 C20 N1 H8 CONECT C20 3 C8 OB NA CONECT OB 1 C20 CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT N1 3 C11 C8 S1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C4 C7 CONECT C7 4 O3 C10 H71 H72 CONECT C10 4 C7 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 4 C12 H141 H142 H143 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 111 53 HETNAM 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO HETNAM 2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE FORMUL 111 C16 H25 N3 O7 S2 RESIDUE 112 54 CONECT NS 3 C2S HNS1 HNS2 CONECT C2S 3 NS O2S C1S CONECT O2S 1 C2S CONECT C1S 4 C2S S1G H1S1 H1S2 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 2 C1S PG CONECT O2G 2 PG HOG2 CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT H1S1 1 C1S CONECT H1S2 1 C1S xxCONECT HOG2 1 O2G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 112 54 HETNAM 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE HETNAM 2 112 TAMIDYL-DIESTER FORMUL 112 C12 H19 N6 O13 P3 S1 RESIDUE 113 37 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 O16 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C12 CONECT C10 3 C9 C11 C15 CONECT C11 3 C4 C10 O31 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 C26 H13 CONECT O14 2 C13 C15 CONECT C15 4 C10 O14 O20 H15 CONECT O16 2 C6 H16 CONECT O17 2 C1 H17 CONECT C18 3 C5 O19 O30 CONECT O19 2 C18 H19 CONECT O20 2 C15 C22 CONECT C22 4 O20 H221 H222 H223 CONECT C26 4 C13 H261 H262 H263 CONECT O30 1 C18 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H19 1 O19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 113 37 HETNAM 113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H HETNAM 2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID FORMUL 113 C15 H14 O8 RESIDUE 114 65 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 114 65 HETSYN 114 MEVASTATIN HETNAM 114 COMPACTIN FORMUL 114 C23 H36 O6 RESIDUE 115 58 CONECT C10 3 C15 C11 C8 CONECT C15 3 C10 C14 N1 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C8 3 C10 C9 C81 CONECT C9 3 C8 N1 C7 CONECT N1 3 C15 C9 C91 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C9 C6 H71 H72 CONECT C91 4 N1 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 115 58 HETSYN 115 FLUVASTATIN HETNAM 115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-D HETNAM 2 115 IHYDROXY-HEPTANOIC ACID FORMUL 115 C24 H28 F1 N1 O4 RESIDUE 116 69 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C13 CONECT C13 4 O13 C11 H131 H132 CONECT C15 4 C17 C16 C12 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C8 3 C10 C11 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N1 C91 CONECT N1 2 C9 C12 CONECT C12 3 C15 N1 C11 CONECT C11 3 C13 C8 C12 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 1 C1 CONECT O1A 2 C1 H1A CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1A 1 O1A CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 116 69 HETSYN 116 CERIVASTATIN HETNAM 116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL- HETNAM 2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 116 C26 H36 F1 N1 O5 RESIDUE 117 76 CONECT C17 3 C12 C16 H17 CONECT C12 3 C17 C13 C10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C82 C86 C8 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT C8 3 C81 N1 C10 CONECT C19 3 C20 C24 N2 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C8 C7 C9 CONECT C10 3 C12 C8 C11 CONECT C11 3 C10 C18 C9 CONECT C18 3 C11 N2 O18 CONECT N2 3 C19 C18 HN2 CONECT O18 1 C18 CONECT C9 3 N1 C11 C91 CONECT C91 4 C9 C93 C92 H91 CONECT C93 4 C91 H931 H932 H933 CONECT C92 4 C91 H921 H922 H923 CONECT O5 2 C5 HO5 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C91 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HO5 1 O5 END HET 117 76 HETSYN 117 ATORVASTATIN HETNAM 117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR HETNAM 2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 117 C33 H35 F1 N2 O5 RESIDUE 118 45 CONECT SB 4 C1A C1C C1D C1B CONECT C1A 3 SB C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 SB C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 SB C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 SB C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 118 45 HETNAM 118 TETRAPHENYLANTIMONIUM ION FORMUL 118 C24 H20 Sb1 1+ RESIDUE 119 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 119 45 HETNAM 119 TETRAPHENYLPHOSPHONIUM ION FORMUL 119 C24 H20 P1 1+ RESIDUE 11A 35 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 3 CAL OAC OAB CONECT OAC 2 CAM HAC CONECT OAB 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 OAC END HET 11A 35 HETNAM 11A UNDECANOIC ACID FORMUL 11A C11 H22 O2 RESIDUE 11B 66 CONECT C39 3 C40 C38 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C38 H43 CONECT C38 3 C39 C43 C35 CONECT C35 4 C38 O34 H351 H352 CONECT O34 2 C35 C32 CONECT C32 3 O34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C25 HN31 CONECT C25 4 N31 C26 P24 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT P24 4 C25 O36 O37 O23 CONECT O36 1 P24 CONECT O37 2 P24 HO37 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN31 1 N31 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 xxCONECT HO37 1 O37 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 11B 66 HETNAM 11B (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY HETNAM 2 11B DROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHA HETNAM 3 11B NONAN-9-OIC ACID 6-OXIDE FORMUL 11B C23 H31 N4 O7 P1 RESIDUE 11C 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAF HB HBA CONECT OAB 2 CAI HOAB CONECT OAD 1 CAI CONECT CAF 4 CB CAG HAF HAFA CONECT CAG 4 CAF CAI HAG HAGA CONECT CAI 3 OAB OAD CAG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HOXT 1 OXT END HET 11C 22 HETSYN 11C D-2-aminoadipate HETNAM 11C (2R)-2-aminohexanedioic acid FORMUL 11C C6 H11 N1 O4 RESIDUE 11D 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 S14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT N11 3 C7 C12 C13 CONECT C12 4 N11 H12 H12A H12B CONECT C13 4 N11 H13 H13A H13B CONECT S14 4 C4 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO30 1 O30 END HET 11D 64 HETSYN 11D 11-(Dansylamino)undecanoic acid HETNAM 11D 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)u HETNAM 2 11D ndecanoic acid FORMUL 11D C23 H34 N2 O4 S1 RESIDUE 11E 26 CONECT O3 2 C9 H1 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 4 C9 N1 H2 H3 CONECT N1 3 C8 C7 H4 CONECT C7 3 N1 O1 C3 CONECT O1 1 C7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 S1 C6 CONECT S1 2 C5 C10 CONECT C6 3 C5 C1 N2 CONECT C1 3 C2 C6 H7 CONECT N2 2 C6 C10 CONECT C10 3 S1 N2 N3 CONECT N3 3 C10 H8 H9 CONECT H1 1 O3 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C1 CONECT H8 1 N3 CONECT H9 1 N3 END HET 11E 26 HETNAM 11E N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine FORMUL 11E C10 H9 N3 O3 S1 RESIDUE 11F 49 CONECT C1K 3 C1I C1V H1K CONECT C1I 3 C1K C1H H1I CONECT C1H 3 C1I C1J H1H CONECT C1J 3 C1H C1L H1J CONECT C1L 3 C1J C1V H1L CONECT C1V 3 C1K C1L C1Z CONECT C1Z 3 C1V C1Y C1N CONECT C1Y 3 C1Z C1O O1R CONECT C1O 3 C1Y C1W H1O CONECT O1R 2 C1Y C1A CONECT C1A 4 O1R H1A H1AA H1AB CONECT C1N 3 C1Z C1M H1N CONECT C1M 3 C1N C1W H1M CONECT C1W 3 C1O C1M C2A CONECT C2A 4 C1W C1C C1G H2A CONECT C1C 4 C2A H1C H1CA H1CB CONECT C1G 2 C2A C1F CONECT C1F 2 C1G C5 CONECT C5 3 C1F C6 C4 CONECT C6 3 C5 C1B N1 CONECT C1B 4 C6 H1B H1BA H1BB CONECT N1 2 C6 C2 CONECT C2 3 N1 N1D N3 CONECT N1D 3 C2 HN1D HN1A CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N1E CONECT N1E 3 C4 HN1E HN1B CONECT H1K 1 C1K CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1J 1 C1J CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1N 1 C1N CONECT H1M 1 C1M CONECT H2A 1 C2A CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HN1D 1 N1D CONECT HN1A 1 N1D CONECT HN1E 1 N1E CONECT HN1B 1 N1E END HET 11F 49 HETSYN 11F 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl] HETSYN 2 11F -6-methylpyrimidine HETNAM 11F 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth HETNAM 2 11F ylpyrimidine-2,4-diamine FORMUL 11F C22 H22 N4 O1 RESIDUE 11G 39 CONECT O18 1 C8 CONECT C8 3 O18 N7 C9 CONECT N7 3 C8 C19 C2 CONECT C19 4 N7 H1 H2 H3 CONECT C2 3 N7 C3 C1 CONECT C9 4 C8 C16 N10 H4 CONECT C16 4 C9 C17 H5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT N10 3 C9 C11 C3 CONECT C11 4 N10 C15 C12 H10 CONECT C15 4 C11 C14 H11 H12 CONECT C14 4 C15 C13 H13 H14 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C3 3 C2 N10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H19 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H20 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C9 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C5 CONECT H20 1 C1 END HET 11G 39 HETNAM 11G (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin HETNAM 2 11G -6(5H)-one FORMUL 11G C14 H20 N4 O1 RESIDUE 11H 32 CONECT O01 1 S02 CONECT S02 4 O01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 2 S02 H7 CONECT C05 3 S02 C06 C24 CONECT C06 3 C05 C07 H1 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 C23 CONECT C09 3 C08 O10 C11 CONECT O10 1 C09 CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 C21 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 S17 CONECT C16 3 C11 C15 H5 CONECT S17 4 C15 O18 O19 O20 CONECT O18 1 S17 CONECT O19 2 S17 H8 CONECT O20 1 S17 CONECT C21 3 C12 O22 C23 CONECT O22 1 C21 CONECT C23 3 C08 C21 C24 CONECT C24 3 C05 C23 H6 CONECT H1 1 C06 CONECT H2 1 C07 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C24 CONECT H7 1 O04 CONECT H8 1 O19 END HET 11H 32 HETNAM 11H 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid FORMUL 11H C14 H8 O8 S2 RESIDUE 11J 36 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 11J 36 HETNAM 11J N-biphenyl-3-yl-2-iodobenzamide FORMUL 11J C19 H14 I1 N1 O1 RESIDUE 11K 52 CONECT N1 3 N2 CAX HN1 CONECT N2 2 N1 CAW CONECT N3 3 CAT CAW HN3 CONECT N4 3 CAL CAM CAN CONECT OAA 1 CAT CONECT CAB 3 CAD CAU HAB CONECT CAC 3 CAE CAU HAC CONECT CAD 3 CAB CAV HAD CONECT CAE 3 CAC CAV HAE CONECT CAF 3 CAW CAX HAF CONECT CAG 4 CAH CAL HAG HAGA CONECT CAH 4 CAG CAM HAH HAHA CONECT CAI 4 CAN OAS HAI HAIA CONECT CAJ 4 CAK CAY HAJ HAJA CONECT CAK 4 CAJ CAY HAK HAKA CONECT CAL 4 N4 CAG HAL HALA CONECT CAM 4 N4 CAH HAM HAMA CONECT CAN 4 N4 CAI HAN HANA CONECT CAO 4 CAT CAU HAO HAOA CONECT OAS 2 CAI CAV CONECT CAT 3 N3 OAA CAO CONECT CAU 3 CAB CAC CAO CONECT CAV 3 CAD CAE OAS CONECT CAW 3 N2 N3 CAF CONECT CAX 3 N1 CAF CAY CONECT CAY 4 CAJ CAK CAX HAY CONECT HN3 1 N3 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAY 1 CAY CONECT HN1 1 N1 END HET 11K 52 HETNAM 11K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1- HETNAM 2 11K ylethoxy)phenyl]acetamide FORMUL 11K C20 H26 N4 O2 RESIDUE 11M 53 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C30 CONECT C8 4 C15 O13 H8 H8A CONECT C10 4 C15 C11 H10 H10A CONECT C13 4 N22 C14 H13 H13A CONECT C15 4 C8 C10 C2 C14 CONECT C17 3 N22 O61 C39 CONECT C22 3 C42 S44 S59 CONECT C24 3 C42 C25 H24 CONECT C26 3 C25 C27 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C15 C1 C3 CONECT C3 3 C4 C2 O13 CONECT O13 2 C8 C3 CONECT C11 4 C10 N22 H11 H11A CONECT N22 3 C13 C17 C11 CONECT C14 4 C13 C15 H14 H14A CONECT O61 1 C17 CONECT C30 4 C6 N64 H30 H30A CONECT N64 3 C30 HN64 HN6A CONECT C39 3 C17 C41 S44 CONECT C41 3 C39 C42 C27 CONECT C42 3 C22 C24 C41 CONECT S44 2 C22 C39 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C41 H27 CONECT S59 2 C22 C29 CONECT C29 4 S59 H29 H29A H29B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 11M 53 HETNAM 11M 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbony HETNAM 2 11M l}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine FORMUL 11M C23 H24 N2 O2 S2 RESIDUE 11N 50 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C1 H6 CONECT C7 4 C8 C10 C3 C14 CONECT C8 4 C7 O15 H8 H8A CONECT C10 4 C7 C11 H10 H10A CONECT C13 4 N22 C14 H13 H13A CONECT C15 4 C5 N33 H15 H15A CONECT C17 3 N22 O37 C19 CONECT C20 3 C19 C41 H20 CONECT C22 3 C41 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 3 C41 C25 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 O15 CONECT C3 3 C4 C7 C2 CONECT O15 2 C8 C2 CONECT C11 4 C10 N22 H11 H11A CONECT N22 3 C13 C17 C11 CONECT C14 4 C7 C13 H14 H14A CONECT N33 3 C15 HN33 HN3A CONECT O37 1 C17 CONECT C19 3 C17 C20 H19 CONECT C41 3 C20 C22 C26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 END HET 11N 50 HETNAM 11N 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperid HETNAM 2 11N in]-5-yl]methanamine FORMUL 11N C22 H24 N2 O2 RESIDUE 11O 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 C10 C12 O21 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H2O1 CONECT O21 2 C11 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2O1 1 O20 CONECT H211 1 O21 END HET 11O 54 HETNAM 11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID FORMUL 11O C18 H32 O4 RESIDUE 11P 32 CONECT O5 2 P4 HO5 CONECT O6 1 P4 CONECT O7 2 P4 HO7 CONECT O8 2 P1 HO8 CONECT P4 4 O5 O6 O7 C1 CONECT C1 4 P4 O2 P1 C3 CONECT O2 2 C1 HO2 CONECT P1 4 O8 C1 O10 O9 CONECT O10 1 P1 CONECT O9 2 P1 HO9 CONECT C3 4 C1 C16 C27 H3 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C23 H171 H172 CONECT C23 3 C17 C26 C27 CONECT C26 3 C23 C29 H26 CONECT C29 3 C26 N25 H29 CONECT N25 2 C29 C28 CONECT C28 3 N25 C27 H28 CONECT C27 3 C3 C23 C28 xxCONECT HO5 1 O5 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT HO2 1 O2 xxCONECT HO9 1 O9 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 END HET 11P 32 HETNAM 11P [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy) HETNAM 2 11P methylene]bis(phosphonic acid) FORMUL 11P C9 H13 N1 O7 P2 RESIDUE 11Q 36 CONECT N 3 CA CX CD CONECT CA 4 N C CB H2 CONECT C 3 CA O OXT CONECT CB 4 CA CG H4 H5 CONECT O 1 C CONECT CX 4 N C1 H6 H7 CONECT C1 4 CX C6 C2 H8 CONECT C6 4 C1 C5 H9 H10 CONECT C5 4 C6 C4 H11 H12 CONECT C4 4 C5 C3 H13 H14 CONECT C3 4 C4 C2 H15 H16 CONECT C2 4 C1 C3 H17 H18 CONECT CD 4 N CG H19 H20 CONECT CG 4 CB CD H21 H22 CONECT H2 1 CA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CX CONECT H7 1 CX CONECT H8 1 C1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 CD CONECT H20 1 CD CONECT H21 1 CG CONECT H22 1 CG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 11Q 36 HETNAM 11Q 1-(cyclohexylmethyl)-L-proline FORMUL 11Q C12 H21 N1 O2 RESIDUE 11R 135 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CX6 CONECT CX6 4 OL5 CX5 HX61 HX62 CONECT CX5 4 CX6 CX4 HX51 HX52 CONECT CX4 4 CX5 CX3 HX41 HX42 CONECT CX3 4 CX4 CX2 HX31 HX32 CONECT CX2 4 CX3 CL6 HX21 HX22 CONECT CL6 4 CX2 CL5 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 4 CAL CAJ CAB HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET 11R 135 HETSYN 11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~ HETSYN 3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM 11R RUTHENIUM WIRE, 11 CARBON LINKER FORMUL 11R C51 H75 N7 O1 Ru1 RESIDUE 11S 16 CONECT C8 3 C9 N7 H8 CONECT C9 3 C8 C5 H9 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 N7 CONECT CL10 1 C3 CONECT N7 3 C8 C6 HN7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 END HET 11S 16 HETNAM 11S 5-chloro-1H-indole FORMUL 11S C8 H6 Cl1 N1 RESIDUE 11U 59 CONECT C14 3 O32 C15 N1 CONECT O32 1 C14 CONECT C15 4 C14 N5 H15 H15A CONECT N5 3 C15 C16 H20 CONECT C16 4 N5 C21 C17 H21 CONECT C21 4 C16 C20 H301 H31 CONECT C20 4 C21 C19 H28 H291 CONECT C19 4 C20 C18 H261 H271 CONECT C18 4 C19 C17 H241 H25 CONECT C17 4 C16 C18 H22 H23 CONECT N1 3 C14 C2 C5 CONECT C2 4 N1 C7 C3 H2 CONECT C7 3 C2 O22 N23 CONECT O22 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C31 C29 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 N5 CONECT H21 1 C16 CONECT H301 1 C21 CONECT H31 1 C21 CONECT H28 1 C20 CONECT H291 1 C20 CONECT H261 1 C19 CONECT H271 1 C19 CONECT H241 1 C18 CONECT H25 1 C18 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H29 1 C29 CONECT H30 1 C30 END HET 11U 59 HETSYN 11U (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl HETSYN 2 11U ]benzyl}pyrrolidine-2-carboxamide HETNAM 11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)eth HETNAM 2 11U anoyl)pyrrolidine-2-carboxamide FORMUL 11U C21 H31 N5 O2 RESIDUE 11W 48 CONECT CAK 3 CAI CAX H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAX H5 CONECT CAX 3 CAK CAL NAS CONECT NAS 2 CAX NAT CONECT NAT 2 NAS CAY CONECT CAY 3 NAT CAP CAO CONECT CAP 3 CAY CAN H6 CONECT CAN 3 CAP CAW H7 CONECT CAO 3 CAY CAM H8 CONECT CAM 3 CAO CAW H9 CONECT CAW 3 CAN CAM CAG CONECT CAG 3 CAW CAF H10 CONECT CAF 3 CAG CD1 H11 CONECT CD1 4 CAF CG H12 H13 CONECT CG 4 CD1 CD2 CB H14 CONECT CD2 3 CG OAE OAC CONECT OAE 1 CD2 CONECT OAC 2 CD2 H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 CB C N H18 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H19 CONECT N 3 CA H20 H21 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 CAP CONECT H7 1 CAN CONECT H8 1 CAO CONECT H9 1 CAM CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CD1 CONECT H13 1 CD1 CONECT H14 1 CG CONECT H15 1 OAC CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 O CONECT H20 1 N CONECT H21 1 N END HET 11W 48 HETSYN 11W trans-GluAzo HETNAM 11W (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en- HETNAM 2 11W 1-yl]-L-glutamic acid FORMUL 11W C20 H21 N3 O4 RESIDUE 11X 26 CONECT N1 2 C2 C6 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C9 3 C10 C14 N8 CONECT C14 3 C9 C13 H14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT C2 3 N1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 N8 H7 H7A CONECT C3 3 C2 C4 C7 CONECT N8 3 C9 C7 HN8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 END HET 11X 26 HETSYN 11X PHENYL-PYRIDIN-3-YLMETHYL-AMINE HETNAM 11X N-(pyridin-3-ylmethyl)aniline FORMUL 11X C12 H12 N2 RESIDUE 120 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' N5' HC4' CONECT N5' 3 C4' C6' HN5' CONECT C6' 3 C1' N5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HN5' 1 N5' END HET 120 31 HETNAM 120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 120 CARBOXAMIDINE FORMUL 120 C13 H12 N5 O1 1+ RESIDUE 121 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 121 31 HETNAM 121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM HETNAM 2 121 IDINE FORMUL 121 C13 H12 N5 O1 1+ RESIDUE 122 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 122 32 HETNAM 122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 122 C14 H13 N4 O1 1+ RESIDUE 123 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3 CONECT CM3 4 O3' H3'1 H3'2 H3'3 CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H3'1 1 CM3 CONECT H3'2 1 CM3 CONECT H3'3 1 CM3 CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 123 36 HETNAM 123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB HETNAM 2 123 OXAMIDINE FORMUL 123 C15 H15 N4 O2 1+ RESIDUE 124 33 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 124 33 HETNAM 124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE FORMUL 124 C15 H14 N3 O1 1+ RESIDUE 125 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' FC' HB'1 HB'2 CONECT FC' 1 CB' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET 125 43 HETNAM 125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 125 C12 H18 F1 N2 O9 P1 RESIDUE 126 61 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' HD'1 HD'2 CONECT CE' 4 CD' OF' HE'1 HE'2 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' HG'1 HG'2 CONECT CH' 4 CG' OI' HH'1 HH'2 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' HK'1 HK'2 HK'3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HH'1 1 CH' CONECT HH'2 1 CH' CONECT HK'1 1 CK' CONECT HK'2 1 CK' CONECT HK'3 1 CK' END HET 126 61 HETNAM 126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO HETNAM 2 126 SPHATE FORMUL 126 C17 H29 N2 O12 P1 RESIDUE 127 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' ND' CONECT ND' 3 OC' HD'1 HD'2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET 127 46 HETNAM 127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 127 C12 H20 N3 O10 P1 RESIDUE 128 63 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C1F CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C1F CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1F 4 O3' O2' C2F C6F CONECT C2F 3 C1F C3F N2F CONECT C3F 3 C2F C4F H3F CONECT C4F 4 C3F C5F N4F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F N6F CONECT N2F 3 C2F O2F O3F CONECT N4F 3 C4F O4F O5F CONECT N6F 3 C6F O6F O7F CONECT O2F 1 N2F CONECT O3F 1 N2F CONECT O4F 1 N4F CONECT O5F 1 N4F CONECT O6F 1 N6F CONECT O7F 1 N6F xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F END HET 128 63 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE HETNAM 2 128 NINE-TRIPHOSPHATE FORMUL 128 C16 H17 N8 O19 P3 RESIDUE 129 18 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 4 P C3 H41 H42 CONECT C3 4 C4 N2 H31 H32 CONECT N2 3 C3 C1 O2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT O2 2 N2 HO2 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 END HET 129 18 HETNAM 129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID FORMUL 129 C3 H8 N1 O5 P1 RESIDUE 12A 58 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CC HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S2 2 C2 C2M CONECT C2M 4 S2 H2M1 H2M2 H2M3 CONECT CC 3 N6 OO N CONECT OO 1 CC CONECT N 3 CC CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 END HET 12A 58 HETNAM 12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5' HETNAM 2 12A -MONOPHOSPHATE FORMUL 12A C16 H23 N6 O11 P1 S1 RESIDUE 12B 20 CONECT CAA 3 CAB CAD CAC CONECT CAB 3 CAA CAF NAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF CAJ HAK CONECT CAJ 3 CAK CAD HAJ CONECT CAD 3 CAA CAJ CAI CONECT CAI 3 CAD CAM HAI CONECT CAM 3 CAI CAH HAM CONECT CAH 3 CAM CAC HAH CONECT CAC 3 CAA CAH CAG CONECT CAG 3 CAC OAL NAE CONECT OAL 1 CAG CONECT NAE 3 CAB CAG HAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAE 1 NAE END HET 12B 20 HETNAM 12B BENZO[CD]INDOL-2(1H)-ONE FORMUL 12B C11 H7 N1 O1 RESIDUE 12C 52 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 HN1 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N3 N4 CONECT C10 3 C1 C8 N2 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C18 C23 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 3 N3 C13 C14 CONECT C13 3 C12 N4 C17 CONECT N4 2 C9 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 C11 N5 H181 H182 CONECT N5 3 C18 C19 C21 CONECT C19 4 N5 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C11 C20 C22 H23 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET 12C 52 HETNAM 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI HETNAM 2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE FORMUL 12C C23 H22 Cl1 N5 O1 RESIDUE 12D 58 CONECT P1 4 O1 O2 O3 O6 CONECT O1 2 P1 H14 CONECT O2 1 P1 CONECT O3 2 P1 H15 CONECT P2 4 O4 O5 O6 O7 CONECT O4 1 P2 CONECT O5 2 P2 H16 CONECT O6 2 P1 P2 CONECT O7 2 P2 C1 CONECT C1 4 O7 C2 H1 H2 CONECT C2 4 C1 O8 C3 H3 CONECT O8 2 C2 C5 CONECT C3 4 C2 O9 C4 H4 CONECT O9 2 C3 C11 CONECT C4 4 C3 O10 C5 H5 CONECT O10 2 C4 C11 CONECT C5 4 O8 C4 N1 H6 CONECT N1 3 C5 C6 C10 CONECT C6 3 N1 N2 H7 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C10 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 H8 H9 CONECT N4 2 C8 C9 CONECT C9 3 N4 N5 H10 CONECT N5 2 C9 C10 CONECT C10 3 N1 C7 N5 CONECT C11 4 O9 O10 C12 C16 CONECT C12 4 C11 C13 N6 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 N7 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 N8 CONECT N6 3 C12 O11 O12 CONECT N7 3 C14 O13 O14 CONECT N8 3 C16 O15 O16 CONECT O11 1 N6 CONECT O12 1 N6 CONECT O13 1 N7 CONECT O14 1 N7 CONECT O15 1 N8 CONECT O16 1 N8 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C15 xxCONECT H14 1 O1 xxCONECT H15 1 O3 xxCONECT H16 1 O5 END HET 12D 58 HETNAM 12D 2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1- HETNAM 2 12D diyl]adenosine 5'-(trihydrogen diphosphate) FORMUL 12D C16 H16 N8 O16 P2 RESIDUE 12E 41 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT N4 2 C11 C12 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 N4 C10 H11 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 12E 41 HETSYN 12E 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thio HETSYN 2 12E semicarbazone HETNAM 12E N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonoth HETNAM 2 12E ioyl}-beta-D-glucopyranosylamine FORMUL 12E C13 H18 N4 O5 S1 RESIDUE 12F 120 CONECT C01 3 C02 C06 C07 CONECT O01 2 C07 CAO CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 O01 H07 H07A CONECT C1' 4 C2' O4' NBS H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCR CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO CBL CONECT CAN 3 CAL CAP HAN CONECT CAO 3 O01 CAM CAQ CONECT CAP 3 CAN CAQ HAP CONECT CAQ 3 CAO CAP FBR CONECT CAR 3 CAU NBS NBT CONECT CAS 3 NBT NBU HAS CONECT CAT 3 CAU NBU NBV CONECT CAU 3 CAR CAT NBW CONECT CAV 3 NBS NBW HAV CONECT CAW 4 CAX OCK HAW HAWA CONECT CAX 4 CAW CAY OCL HAX CONECT CAY 4 CAX CAZ OCM HAY CONECT CAZ 4 CAY CBA OCN HAZ CONECT CBA 4 CAZ NBX HBA HBAA CONECT CBB 3 CBE NBX NBY CONECT CBC 3 NBY NBZ OCO CONECT CBD 3 CBE NBZ OCP CONECT CBE 4 CBB CBD CBL NCA CONECT CBF 3 CBG CBH NBX CONECT CBG 3 CBF CBI NCA CONECT CBH 3 CBF CBP HBH CONECT CBI 3 CBG CBJ HBI CONECT CBJ 3 CBI CBK CBP CONECT CBK 4 CBJ HBK HBKA HBKB CONECT CBL 4 CAM CBE CBM HBL CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM NCA OCQ HCBN CONECT CBO 4 CBP HBO HBOA HBOB CONECT CBP 3 CBH CBJ CBO CONECT FBR 1 CAQ CONECT NBS 3 C1' CAR CAV CONECT NBT 2 CAR CAS CONECT NBU 2 CAS CAT CONECT NBV 3 CAT HNBV HNBA CONECT NBW 2 CAU CAV CONECT NBX 3 CBA CBB CBF CONECT NBY 2 CBB CBC CONECT NBZ 3 CBC CBD HNBZ CONECT NCA 3 CBE CBG CBN CONECT OCF 2 PCR HOCF CONECT OCG 1 PCR CONECT OCH 2 PCR PCS CONECT OCI 1 PCS CONECT OCJ 2 PCS HOCJ CONECT OCK 2 CAW PCS CONECT OCL 2 CAX HOCL CONECT OCM 2 CAY HOCM CONECT OCN 2 CAZ HOCN CONECT OCO 1 CBC CONECT OCP 1 CBD CONECT OCQ 2 CBN HOCQ CONECT PCR 4 O5' OCF OCG OCH CONECT PCS 4 OCH OCI OCJ OCK CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBOB 1 CBO CONECT HNBV 1 NBV CONECT HNBA 1 NBV CONECT HNBZ 1 NBZ CONECT HOCL 1 OCL CONECT HOCM 1 OCM CONECT HOCN 1 OCN xxCONECT HOCF 1 OCF xxCONECT HOCJ 1 OCJ CONECT HOCQ 1 OCQ CONECT HCBN 1 CBN END HET 12F 120 HETSYN 12F [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETSYN 2 12F ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1- HETSYN 3 12F HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOX HETSYN 4 12F YPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]P HETSYN 5 12F TERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIP HETSYN 6 12F HOSPHATE HETNAM 12F [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 12F etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3- HETNAM 3 12F [2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl HETNAM 4 12F -4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e] HETNAM 5 12F pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen di HETNAM 6 12F phosphate FORMUL 12F C43 H48 F1 N9 O17 P2 RESIDUE 12H 39 CONECT C1 4 C2 O13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O14 O15 CONECT O13 2 C1 H13 CONECT O14 1 C12 CONECT O15 2 C12 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 RESIDUE 12I 33 CONECT N1 2 C2 C3 CONECT C2 3 N1 N9 H2 CONECT C3 3 N1 C4 C17 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C11 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C17 H7 CONECT C8 3 N3 C4 N9 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 N4 C9 H101 H102 CONECT C11 4 N4 C12 H111 H112 CONECT C17 3 C3 C7 H17 CONECT C12 4 N3 C11 H121 H122 CONECT N9 2 C2 C8 CONECT C13 4 N4 H131 H132 H133 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H7 1 C7 END HET 12I 33 HETNAM 12I 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE FORMUL 12I C13 H16 N4 RESIDUE 12J 36 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT C1 3 I C2 C6 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT O2 2 C10 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O1 C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 O2 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O2 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 12J 36 HETSYN 12J 2-Iodo-N-(3-isopropoxyphenyl)benzamide HETNAM 12J 2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide FORMUL 12J C16 H16 I1 N1 O2 RESIDUE 12K 26 CONECT C1 3 O2 N3 OXT CONECT O2 1 C1 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 H2 H3 H4 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C4 C9 H13 H14 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 12K 26 HETNAM 12K (1-methylcyclohexyl)carbamic acid FORMUL 12K C8 H15 N1 O2 RESIDUE 12L 24 CONECT N19 3 C20 C21 H2 CONECT C20 4 N19 C23 H26 H27 CONECT C21 4 N19 C22 C27 H28 CONECT C22 4 C21 C23 C24 H29 CONECT C23 4 C20 C22 C24 H30 CONECT C24 4 C22 C23 C25 C26 CONECT C25 4 C24 H31 H32 H33 CONECT C26 4 C24 H34 H35 H36 CONECT C27 3 C21 O28 OXT CONECT O28 1 C27 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H2 1 N19 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 12L 24 HETNAM 12L (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-car HETNAM 2 12L boxylic acid FORMUL 12L C8 H13 N1 O2 RESIDUE 12M 22 CONECT CAH 4 CAD HAH1 HAH2 HAH3 CONECT CAD 4 CAH CAA HAD1 HAD2 CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE CAF CONECT CAF 4 CAB OAJ HAF1 HAF2 CONECT OAJ 2 CAF HAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ 1 OAJ END HET 12M 22 HETNAM 12M (2-ETHYLPHENYL)METHANOL FORMUL 12M C9 H12 O1 RESIDUE 12N 27 CONECT N29 3 C30 H37 H2 CONECT C30 4 N29 C31 C37 H38 CONECT C31 4 C30 C32 H39 H40 CONECT C32 4 C31 C33 C34 H41 CONECT C33 4 C32 C35 H42 H43 CONECT C34 4 C32 C35 H44 H45 CONECT C35 4 C33 C34 H46 H47 CONECT O36 2 C37 H48 CONECT C37 4 C30 O36 C40 H49 CONECT O38 1 C40 CONECT C40 3 C37 O38 OXT CONECT H37 1 N29 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C32 CONECT H42 1 C33 CONECT H43 1 C33 CONECT H44 1 C34 CONECT H45 1 C34 CONECT H46 1 C35 CONECT H47 1 C35 CONECT H48 1 O36 CONECT H49 1 C37 CONECT H2 1 N29 CONECT OXT 2 C40 HXT CONECT HXT 1 OXT END HET 12N 27 HETNAM 12N (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid FORMUL 12N C8 H15 N1 O3 RESIDUE 12P 87 CONECT O37 2 C36 H37 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H37 1 O37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 12P 87 HETSYN 12P POLYETHYLENE GLYCOL PEG400 HETNAM 12P DODECAETHYLENE GLYCOL FORMUL 12P C24 H50 O13 RESIDUE 12Q 21 CONECT CAH 4 NAC HAH1 HAH2 HAH3 CONECT NAC 3 CAH CAA CAG CONECT CAA 3 NAC CAD CAB CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAK HAI CONECT CAK 3 CAI CAF HAK CONECT CAF 3 CAK CAB HAF CONECT CAB 3 CAA CAF CAE CONECT CAE 3 CAB CAJ HAE CONECT CAJ 3 CAE CAG HAJ CONECT CAG 3 NAC CAJ OAL CONECT OAL 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAJ 1 CAJ END HET 12Q 21 HETSYN 12Q 1-METHYL-2-QUINOLONE HETNAM 12Q 1-METHYLQUINOLIN-2(1H)-ONE FORMUL 12Q C10 H9 N1 O1 RESIDUE 12R 27 CONECT C4 3 C5 N3 N11 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N7 CONECT C10 3 C5 N9 H2 CONECT C13 3 C14 N12 C18 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H3 CONECT N7 3 C6 N9 H4 CONECT N9 2 C10 N7 CONECT N11 3 C4 N12 H5 CONECT N12 3 C13 N11 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 H10 CONECT H1 1 C14 CONECT H2 1 C10 CONECT H3 1 C2 CONECT H4 1 N7 CONECT H5 1 N11 CONECT H6 1 N12 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 END HET 12R 27 HETNAM 12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine FORMUL 12R C11 H10 N6 RESIDUE 12S 63 CONECT N26 3 C26 H1 H2 CONECT C26 3 N26 C25 N21 CONECT C25 3 C26 C24 H3 CONECT C24 3 C25 C27 C23 CONECT C27 4 C24 H4 H5 H6 CONECT C23 3 C24 C22 H7 CONECT N21 2 C26 C22 CONECT C22 3 C23 N21 C28 CONECT C28 4 C22 C29 H8 H9 CONECT C29 4 C28 C5 H10 H11 CONECT C5 3 C29 C4 C6 CONECT C4 3 C5 C3 H12 CONECT C6 3 C5 C1 H13 CONECT C1 3 C6 C7 C2 CONECT C7 4 C1 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 N10 H18 H19 CONECT N10 3 C9 H20 H21 CONECT C2 3 C1 C3 H23 CONECT C3 3 C4 C2 C19 CONECT C19 4 C3 C18 H24 H25 CONECT C18 4 C19 C12 H26 H27 CONECT C12 3 C18 C13 N11 CONECT C13 3 C12 C14 H28 CONECT N11 2 C12 C16 CONECT C16 3 N11 N16 C15 CONECT N16 3 C16 H29 H30 CONECT C15 3 C16 C14 H31 CONECT C14 3 C13 C15 C17 CONECT C17 4 C14 H32 H33 H34 CONECT H1 1 N26 CONECT H2 1 N26 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C23 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C4 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 N10 CONECT H21 1 N10 CONECT H23 1 C2 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C13 CONECT H29 1 N16 CONECT H30 1 N16 CONECT H31 1 C15 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C17 END HET 12S 63 HETNAM 12S 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d HETNAM 2 12S iyl}bis(4-methylpyridin-2-amine) FORMUL 12S C25 H33 N5 RESIDUE 12T 20 CONECT NAA 3 CAK HNAA HNAB CONECT OAB 2 CAI HOAB CONECT OAC 1 CAJ CONECT OAD 1 CAI CONECT OAE 2 CAJ HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAK CAL HAH CONECT CAI 3 OAB OAD CAL CONECT CAJ 3 OAC OAE CAM CONECT CAK 3 NAA CAH CAM CONECT CAL 3 CAF CAH CAI CONECT CAM 3 CAG CAJ CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 12T 20 HETNAM 12T 2-aminobenzene-1,4-dicarboxylic acid FORMUL 12T C8 H7 N1 O4 RESIDUE 12U 62 CONECT C14 3 O32 C5 N1 CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C50 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C52 H46 H46A CONECT C52 4 C46 C51 H52 H52A CONECT C51 4 C52 C50 H51 H51A CONECT C50 4 C49 C51 H50 H50A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C9 C27 CONECT C9 3 C28 N10 N11 CONECT N10 2 C9 HN10 CONECT N11 3 C9 HN11 HN1A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H27 1 C27 CONECT H26 1 C26 END HET 12U 62 HETSYN 12U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohepty HETSYN 2 12U lamino)ethanoyl]pyrrolidine-2-carboxamide HETNAM 12U N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolina HETNAM 2 12U mide FORMUL 12U C22 H33 N5 O2 RESIDUE 12V 66 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' S5' H1' CONECT O1' 2 PB C1' CONECT O1A 1 PA CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' S5' C6' H5' CONECT S5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A CONECT H2B 1 C2B xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET 12V 66 HETSYN 12V URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE HETNAM 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETNAM 2 12V xymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5- HETNAM 3 12V (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy HETNAM 4 12V tetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL 12V C17 H27 N3 O16 P2 S1 RESIDUE 12W 19 CONECT C25 3 O26 O27 OXT CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 12W 19 HETNAM 12W cyclopentyl hydrogen carbonate FORMUL 12W C6 H10 O3 RESIDUE 12X 56 CONECT C10 3 O11 C12 OXT CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C12 C15 H2 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 BR44 CONECT BR44 1 C43 CONECT O45 2 C42 C46 CONECT C46 4 O45 H38 H39 H40 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H41 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H42 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H43 CONECT C56 4 C55 H44 H45 H46 CONECT C57 4 C55 H47 H48 H49 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C48 CONECT H42 1 N52 CONECT H43 1 C55 CONECT H44 1 C56 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H2 1 N16 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 12X 56 HETNAM 12X (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)ami HETNAM 2 12X no]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline FORMUL 12X C22 H23 Br1 N4 O5 S1 RESIDUE 12Y 56 CONECT C10 3 O11 C12 OXT CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C12 C15 H2 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 H38 CONECT O45 2 C42 C46 CONECT C46 4 O45 H39 H40 H41 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H42 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H43 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H44 CONECT C56 4 C55 H45 H46 H47 CONECT C57 4 C55 H48 H49 H50 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C43 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C46 CONECT H42 1 C48 CONECT H43 1 N52 CONECT H44 1 C55 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C56 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H50 1 C57 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT CONECT H2 1 N16 END HET 12Y 56 HETNAM 12Y (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3- HETNAM 2 12Y thiazol-4-yl}quinolin-4-yl)oxy]-L-proline FORMUL 12Y C22 H24 N4 O5 S1 RESIDUE 12Z 39 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 C13 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C18 HN8 CONECT O9 1 C6 CONECT C10 3 N11 C15 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C6 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C17 C21 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N8 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET 12Z 39 HETNAM 12Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin- HETNAM 2 12Z 3-yl)methanone FORMUL 12Z C15 H18 N4 O1 S1 RESIDUE 130 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 130 41 HETNAM 130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN HETNAM 2 130 E FORMUL 130 C20 H16 N4 O1 RESIDUE 132 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT CL2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 132 43 HETNAM 132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX HETNAM 2 132 AMIDINE FORMUL 132 C21 H17 Cl1 N3 O1 1+ RESIDUE 133 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H101 H102 CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C40 4 C20 H401 H402 H403 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET 133 44 HETNAM 133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA HETNAM 2 133 ZOLE-5-CARBOXAMIDINE FORMUL 133 C18 H19 F1 N4 O2 RESIDUE 134 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B CM H1' CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B H3'1 H3'2 CONECT C4B 4 C3B C5B H4'1 H4'2 CONECT C5B 4 C4B C6B H5'1 H5'2 CONECT C6B 4 O5' C1B C5B H6' CONECT CM 4 C1B HM1 HM2 HM3 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H1' 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6' 1 C6B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 134 52 HETNAM 134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL HETNAM 2 134 ]-1H-INDOLE-5-CARBOXAMIDINE FORMUL 134 C22 H24 F1 N3 O2 RESIDUE 135 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 END HET 135 32 HETNAM 135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE FORMUL 135 C14 H13 N3 O2 RESIDUE 136 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C21 C12 CONECT C21 4 C11 H211 H212 H213 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 I13 C14 CONECT I13 1 C13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H12 1 C12 CONECT H14 1 O14 END HET 136 35 HETNAM 136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M HETNAM 2 136 ETHYL-BENZAMIDE FORMUL 136 C15 H13 Cl1 I1 N3 O2 RESIDUE 137 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 C2' NH H1'1 H1'2 CONECT NH 3 C1' C2 HNH CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 HO7 CONECT O72 1 C7 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HNH 1 NH CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O71 END HET 137 41 HETNAM 137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT HETNAM 2 137 E FORMUL 137 C12 H18 N1 O9 P1 RESIDUE 138 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 HO4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C9 C5 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 OA2 CA1 C14 CONECT OA2 2 C10 HA2 CONECT CA1 4 C10 N18 HA11 HA12 CONECT C5 3 C4A C6 H5 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C17 C16 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C10 C13 C15 CONECT N 3 C17 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HE1 CONECT C24 4 O24 C23 C25 H24 CONECT O24 2 C24 HO5 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO3 CONECT C22 4 C23 O26 N21 H22 CONECT O26 2 C22 C25 CONECT C25 4 C24 O26 C27 H25 CONECT C27 4 C25 O28 H271 H272 CONECT O28 2 C27 P29 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O20 C19 CONECT O20 1 C20 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 CA1 C19 H18 CONECT P29 4 O28 O30 O31 O32 CONECT O30 2 P29 HO0 CONECT O31 2 P29 HO1 CONECT O32 1 P29 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA2 1 OA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT H24 1 C24 CONECT HO5 1 O24 CONECT H23 1 C23 CONECT HO3 1 O23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H21 1 N21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 xxCONECT HO0 1 O30 xxCONECT HO1 1 O31 END HET 138 89 HETNAM 138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU HETNAM 2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN HETNAM 3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE FORMUL 138 C30 H37 N6 O15 P1 RESIDUE 139 67 CONECT PA 4 O1A O2A O5D O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT N9A 3 C4A C8A C1D CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5D 4 O5D C4D HA51 HA52 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 N9A O4D C2D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HD2 CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HD3 CONECT O5B 2 C5B HB5 CONECT C5B 4 O5B C4B HU51 HU52 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N1U H1B CONECT C2B 4 C1B C3B HU21 HU22 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 PB C3B CONECT N1U 3 C1B C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT HA51 1 C5D CONECT HA52 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HD2 1 O2D CONECT H3D 1 C3D CONECT HD3 1 O3D CONECT HB5 1 O5B CONECT HU51 1 C5B CONECT HU52 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT HU21 1 C2B CONECT HU22 1 C2B CONECT H3B 1 C3B CONECT H6U 1 C6U CONECT HN3U 1 N3U CONECT H5U 1 C5U END HET 139 67 HETNAM 139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH HETNAM 2 139 2'-DEOXYURIDINE FORMUL 139 C19 H25 N7 O14 P2 RESIDUE 13A 33 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C8 H2 CONECT C8 4 C2 O9 H81 H82 CONECT O9 2 C8 HO9 CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET 13A 33 HETNAM 13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)- HETNAM 2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6 HETNAM 3 13A ]THIADIAZIN-4S-ONE FORMUL 13A C9 H12 N4 O7 S1 RESIDUE 13C 43 CONECT C1 3 C2 O2 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N1 H171 H172 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT N1 3 C1 C17 H1 CONECT O5 1 C9 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET 13C 43 HETNAM 13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2 HETNAM 2 13C -BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE FORMUL 13C C17 H20 Cl1 N1 O4 RESIDUE 13D 15 CONECT CA 4 CB NAA HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB ND HCC1 HCC2 CONECT ND 3 CC HDN1 HDN2 CONECT NAA 3 CA HAA1 HAA2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDN1 1 ND CONECT HDN2 1 ND CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 13D 15 HETNAM 13D 1,3-DIAMINOPROPANE FORMUL 13D C3 H10 N2 RESIDUE 13E 41 CONECT N 3 C1 H1 H2 CONECT C1 4 N C2 C9 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H7 CONECT C5 3 C3 C7 H8 CONECT C6 3 C4 C8 H9 CONECT C7 3 C5 C8 H10 CONECT C8 3 C6 C7 H11 CONECT C9 4 C1 N2 H12 H13 CONECT N2 3 C9 C10 H14 CONECT C10 4 N2 C11 C H16 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 SD H19 H20 CONECT SD 2 C12 C13 CONECT C13 4 SD H21 H22 H23 CONECT C 3 C10 O O1 CONECT O 1 C CONECT O1 2 C H24 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 N2 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 O1 END HET 13E 41 HETNAM 13E N-[(2S)-2-amino-3-phenylpropyl]-L-methionine FORMUL 13E C14 H22 N2 O2 S1 RESIDUE 13F 37 CONECT C4 3 C5 C3 H1 CONECT C14 4 C13 N H2 H3 CONECT C5 3 C4 C12 S CONECT C6 3 C11 C7 N2 CONECT C11 3 C6 C10 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C11 C9 H8 CONECT C12 3 C5 C13 H9 CONECT C13 3 C14 C12 C2 CONECT N1 3 C1 C2 H10 CONECT N2 3 C6 S H11 CONECT C3 3 C4 C2 H12 CONECT O2 1 C1 CONECT C1 3 N1 O2 N CONECT C2 3 C13 N1 C3 CONECT N 3 C14 C1 C CONECT C 4 N H13 H14 H15 CONECT S 4 C5 N2 O O1 CONECT O 1 S CONECT O1 1 S CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C11 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 C3 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C END HET 13F 37 HETNAM 13F 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6 HETNAM 2 13F -sulfonamide FORMUL 13F C15 H15 N3 O3 S1 RESIDUE 13H 53 CONECT C18 4 C17 H118 H218 H318 CONECT C17 4 C18 C16 H117 H217 CONECT C16 4 C17 C15 H116 H216 CONECT C15 4 C16 C14 H115 H215 CONECT C14 4 C15 C13 H114 H214 CONECT C13 4 C14 O3 C12 H13 CONECT O3 2 C13 H3 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 H18C H28C CONECT C7 4 C8 C6 H17C H27C CONECT C6 4 C7 C5 H16C H26C CONECT C5 4 C6 C4 H15C H25C CONECT C4 4 C5 C3 H14C H24C CONECT C3 4 C4 C2 H13C H23C CONECT C2 4 C3 C1 H12C H22C CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H13 1 C13 CONECT H3 1 O3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H18C 1 C8 CONECT H28C 1 C8 CONECT H17C 1 C7 CONECT H27C 1 C7 CONECT H16C 1 C6 CONECT H26C 1 C6 CONECT H15C 1 C5 CONECT H25C 1 C5 CONECT H14C 1 C4 CONECT H24C 1 C4 CONECT H13C 1 C3 CONECT H23C 1 C3 CONECT H12C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 END HET 13H 53 HETNAM 13H (9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID FORMUL 13H C18 H32 O3 RESIDUE 13I 54 CONECT C01 3 C02 C06 O28 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 O27 CONECT C04 3 C03 C05 CL CONECT C05 3 C04 C06 C19 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 3 C17 C19 O20 CONECT C19 4 C05 C18 H191 H192 CONECT O20 1 C18 CONECT C21 4 C17 O22 O23 H21 CONECT O22 2 C21 H22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT CL 1 C04 CONECT O27 2 C03 H27 CONECT O28 2 C01 H28 CONECT H02 1 C02 CONECT H28 1 O28 CONECT H27 1 O27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H09 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 13I 54 HETNAM 13I (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4, HETNAM 2 13I 7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE- HETNAM 3 13I 10-CARBOXYLATE FORMUL 13I C20 H26 Cl1 N1 O6 RESIDUE 13J 71 CONECT C4 3 C6 C13 H1 CONECT C7 3 C5 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C9 3 N30 N31 H4 CONECT C13 3 C4 C5 C29 CONECT C20 4 C21 C22 H5 H6 CONECT C21 4 C20 C24 H7 H8 CONECT C8 3 C11 C12 H9 CONECT C18 3 C12 N36 O37 CONECT C16 3 C10 N30 N33 CONECT C19 3 C28 N34 O38 CONECT C26 4 C29 H10 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C11 H14 CONECT C3 3 C1 C12 H15 CONECT C5 3 C7 C13 H16 CONECT C10 3 C16 C15 C17 CONECT C11 3 C8 C2 C15 CONECT C12 3 C8 C18 C3 CONECT C14 3 C7 C6 N36 CONECT C15 3 C10 C11 N32 CONECT C17 3 C10 N31 N35 CONECT C22 4 C20 N34 H17 H18 CONECT C23 4 C24 N34 H19 H20 CONECT C24 4 C21 C23 N33 H21 CONECT C25 4 C28 H22 H23 H24 CONECT C27 4 C29 H25 H26 H27 CONECT C28 4 C19 C25 H28 H29 CONECT C29 4 C13 C26 C27 H30 CONECT N30 2 C9 C16 CONECT N31 2 C9 C17 CONECT N32 2 C15 N33 CONECT N33 3 C16 C24 N32 CONECT N34 3 C19 C22 C23 CONECT N35 3 C17 H31 H32 CONECT N36 3 C18 C14 H33 CONECT O37 1 C18 CONECT O38 1 C19 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C8 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 N35 CONECT H32 1 N35 CONECT H33 1 N36 END HET 13J 71 HETNAM 13J 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazo HETNAM 2 13J lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza HETNAM 3 13J mide FORMUL 13J C29 H33 N7 O2 RESIDUE 13K 53 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 N05 CONECT N03 2 C02 C04 CONECT C04 3 N03 C07 H04 CONECT N05 2 C02 C06 CONECT C06 3 N05 C07 H06 CONECT C07 3 C04 C06 C08 CONECT C08 3 C07 C09 N10 CONECT C09 3 C08 C19 H09 CONECT N10 2 C08 C11 CONECT C11 3 N10 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 N12 C16 H17 H17A CONECT N18 2 C11 C19 CONECT C19 3 C09 N18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C24 3 C21 C25 H24 CONECT C25 3 C24 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H27 H27A H27B CONECT C28 3 C23 C25 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H30 H30A H30B CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 13K 53 HETNAM 13K N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipy HETNAM 2 13K rimidine-2',6-diamine FORMUL 13K C20 H23 N7 O3 RESIDUE 13L 71 CONECT C4 3 C6 C13 H1 CONECT C7 3 C5 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C9 3 N30 N31 H4 CONECT C13 3 C4 C5 C29 CONECT C20 4 C21 C22 H5 H6 CONECT C21 4 C20 C24 H7 H8 CONECT C8 3 C11 C12 H9 CONECT C18 3 C12 N36 O37 CONECT C16 3 C10 N30 N33 CONECT C19 3 C28 N34 O38 CONECT C26 4 C29 H10 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C11 H14 CONECT C3 3 C1 C12 H15 CONECT C5 3 C7 C13 H16 CONECT C10 3 C16 C15 C17 CONECT C11 3 C8 C2 C15 CONECT C12 3 C8 C18 C3 CONECT C14 3 C7 C6 N36 CONECT C15 3 C10 C11 N32 CONECT C17 3 C10 N31 N35 CONECT C22 4 C20 N34 H17 H18 CONECT C23 4 C24 N34 H19 H20 CONECT C24 4 C21 C23 N33 H21 CONECT C25 4 C28 H22 H23 H24 CONECT C27 4 C29 H25 H26 H27 CONECT C28 4 C19 C25 H28 H29 CONECT C29 4 C13 C26 C27 H30 CONECT N30 2 C9 C16 CONECT N31 2 C9 C17 CONECT N32 2 C15 N33 CONECT N33 3 C16 C24 N32 CONECT N34 3 C19 C22 C23 CONECT N35 3 C17 H31 H32 CONECT N36 3 C18 C14 H33 CONECT O37 1 C18 CONECT O38 1 C19 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C8 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 N35 CONECT H32 1 N35 CONECT H33 1 N36 END HET 13L 71 HETNAM 13L 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazo HETNAM 2 13L lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza HETNAM 3 13L mide FORMUL 13L C29 H33 N7 O2 RESIDUE 13M 62 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 H12 H12A H12B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 C93 CONECT C19 3 C17 C96 C98 CONECT C22 3 C87 C99 H22 CONECT C85 3 C86 C95 H85 CONECT C86 3 C85 C88 H86 CONECT C87 3 C17 C22 C97 CONECT C88 3 C86 C89 H88 CONECT C89 3 C88 C91 C96 CONECT C91 3 C89 C92 H91 CONECT C92 3 C91 C98 H92 CONECT C93 3 C17 C94 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C85 C94 C96 CONECT C96 3 C19 C89 C95 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C92 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H22 1 C22 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H88 1 C88 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H99 1 C99 CONECT HN99 1 N99 END HET 13M 62 HETNAM 13M (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl} HETNAM 2 13M benzyl)butanoic acid FORMUL 13M C30 H27 N1 O4 RESIDUE 13N 60 CONECT CAL 3 CAJ CBC HAL CONECT CAJ 3 CAL CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CBC 3 CAL CAM CAT CONECT CAT 4 CBC NAW HAT1 HAT2 CONECT NAW 3 CAT CAZ HAW CONECT CAZ 3 NAW OAC CBG CONECT OAC 1 CAZ CONECT CBG 4 CAZ CAS CAX HBG CONECT CAS 4 CBG CAQ HAS1 HAS2 CONECT CAQ 4 CAS CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAG HAO1 HAO2 CONECT CAG 3 CAO CAH HAG CONECT CAH 3 CAG CAP HAH CONECT CAP 4 CAH CAR HAP1 HAP2 CONECT CAR 4 CAP NAV HAR1 HAR2 CONECT NAV 3 CAR CAY HAV CONECT CAY 3 NAV OAB CBF CONECT OAB 1 CAY CONECT CBF 3 CAY CBB CBE CONECT CBB 3 CBF OAE CAN CONECT OAE 2 CBB HAE CONECT CAN 3 CBB CBA HAN CONECT CBA 3 CAN OAD CBD CONECT OAD 2 CBA HAD CONECT CBD 3 CBA CL1 CBE CONECT CL1 1 CBD CONECT CBE 3 CBF CBD CAU CONECT CAU 4 CBE CAX HAU1 HAU2 CONECT CAX 3 CBG CAU OAA CONECT OAA 1 CAX CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAW 1 NAW CONECT HBG 1 CBG CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAV 1 NAV CONECT HAE 1 OAE CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAU1 1 CAU CONECT HAU2 1 CAU END HET 13N 60 HETNAM 13N (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO- HETNAM 2 13N 1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADEC HETNAM 3 13N INE-10-CARBOXAMIDE FORMUL 13N C25 H27 Cl1 N2 O5 RESIDUE 13P 17 CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 13P 17 HETNAM 13P 1,3-DIHYDROXYACETONEPHOSPHATE FORMUL 13P C3 H7 O6 P1 RESIDUE 13Q 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N1 C11 H5 CONECT N1 3 C7 C8 C18 CONECT O1 1 C8 CONECT C8 3 N1 O1 C9 CONECT O2 1 C23 CONECT C9 4 C8 C10 C22 H6 CONECT C10 4 C9 C11 H8 H7 CONECT C11 4 C7 C10 C12 H9 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C17 H10 CONECT C14 3 C12 C15 H11 CONECT C15 3 C14 C16 CL2 CONECT O3 2 C23 H23 CONECT C16 3 C15 C17 H12 CONECT C17 3 C13 C16 H13 CONECT C18 4 N1 C19 H15 H14 CONECT C19 4 C18 C20 C21 H16 CONECT C20 4 C19 C21 H18 H17 CONECT C21 4 C19 C20 H20 H19 CONECT C22 4 C9 C23 H22 H21 CONECT C23 3 O2 O3 C22 CONECT CL1 1 C3 CONECT CL2 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H8 1 C10 CONECT H7 1 C10 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H23 1 O3 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H15 1 C18 CONECT H14 1 C18 CONECT H16 1 C19 CONECT H18 1 C20 CONECT H17 1 C20 CONECT H20 1 C21 CONECT H19 1 C21 CONECT H22 1 C22 CONECT H21 1 C22 END HET 13Q 52 HETNAM 13Q [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cy HETNAM 2 13Q clopropylmethyl)-2-oxopiperidin-3-yl]acetic acid FORMUL 13Q C23 H23 Cl2 N1 O3 RESIDUE 13R 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13R 54 HETNAM 13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13R C18 H32 O4 RESIDUE 13S 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13S 54 HETNAM 13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13S C18 H32 O4 RESIDUE 13T 92 CONECT O1 2 C1 C29 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 2 C3 C32 CONECT O5 1 C5 CONECT O6 2 C7 HO6 CONECT O7 1 C11 CONECT O9 1 C15 CONECT O10 2 C17 HO10 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 O4 C2 C4 H3 CONECT C4 4 C3 C5 C24 H4 CONECT C5 3 O5 C4 C6 CONECT C6 4 C5 C7 C25 H6 CONECT C7 4 O6 C6 C8 H7 CONECT C8 3 C7 C9 C26 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C27 H10 CONECT C11 3 O7 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 3 O9 C14 C16 CONECT C16 4 C15 C17 C29 H16 CONECT C17 4 O10 C16 C18 H17 CONECT C18 4 C17 C19 C30 O11 CONECT C19 4 C18 C20 O11 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C6 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O1 C16 H291 H292 CONECT C30 4 C18 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 O4 H321 H322 H323 CONECT O11 2 C18 C19 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 13T 92 HETNAM 13T 13-DEOXYTEDANOLIDE FORMUL 13T C32 H50 O10 RESIDUE 13U 65 CONECT C14 3 O32 C5 N1 CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C42 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C46 C44 H45 H45A CONECT C44 4 C45 C43 H44 H44A CONECT C43 4 C44 C42 H43 H43A CONECT C42 4 C49 C43 H42 H42A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 13U 65 HETSYN 13U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctyl HETSYN 2 13U amino)ethanoyl]pyrrolidine-2-carboxamide HETNAM 13U N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinam HETNAM 2 13U ide FORMUL 13U C23 H35 N5 O2 RESIDUE 13V 49 CONECT N3 3 C15 H1 H2 CONECT C15 3 N3 N2 N4 CONECT N2 2 C15 C14 CONECT N4 2 C15 C16 CONECT C16 3 N4 C17 H3 CONECT C17 3 C16 O2 C14 CONECT O2 2 C17 C18 CONECT C18 4 O2 C19 H4 H5 CONECT C19 4 C18 O3 H6 H7 CONECT O3 2 C19 C20 CONECT C20 4 O3 H8 H9 H10 CONECT C14 3 N2 C17 C11 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 N1 H11 CONECT N1 3 C10 C9 H12 CONECT C12 3 C11 C9 C13 CONECT C9 3 N1 C12 C8 CONECT C8 3 C9 C7 H13 CONECT C7 3 C8 C6 H14 CONECT C13 3 C12 C6 H15 CONECT C6 3 C7 C13 C5 CONECT C5 2 C6 C4 CONECT C4 2 C5 C1 CONECT C1 4 C4 C3 C2 O1 CONECT C3 4 C1 H16 H17 H18 CONECT C2 4 C1 H19 H20 H21 CONECT O1 2 C1 H22 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C16 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C10 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C13 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 O1 END HET 13V 49 HETNAM 13V 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-ind HETNAM 2 13V ol-5-yl}-2-methylbut-3-yn-2-ol FORMUL 13V C20 H22 N4 O3 RESIDUE 13W 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 S1 C11 CONECT S1 2 C9 C10 CONECT C10 3 C7 S1 H6 CONECT C11 4 C9 C12 N2 C15 CONECT C12 4 C11 C13 H7 H8 CONECT C13 3 C12 N1 O1 CONECT N1 3 C13 C14 C16 CONECT C14 3 N1 N2 N3 CONECT N2 3 C11 C14 H17 CONECT N3 2 C14 H9 CONECT C15 4 C11 H11 H12 H13 CONECT C16 4 N1 H14 H15 H16 CONECT O1 1 C13 CONECT C17 2 C3 N4 CONECT N4 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N3 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N2 END HET 13W 39 HETNAM 13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimi HETNAM 2 13W din-4-yl]thiophen-3-yl}benzonitrile FORMUL 13W C17 H16 N4 O1 S1 RESIDUE 13X 15 CONECT O9 2 C4 H1 CONECT C4 3 O9 C3 C5 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 O7 C1 CONECT O7 2 C6 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 O9 CONECT H2 1 C3 CONECT H3 1 O8 CONECT H4 1 C5 CONECT H5 1 O7 CONECT H6 1 C1 END HET 13X 15 HETSYN 13X Phloroglucinol HETNAM 13X benzene-1,3,5-triol FORMUL 13X C6 H6 O3 RESIDUE 13Y 69 CONECT C2 3 CL1 C3 C7 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 O8 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H4 CONECT O8 2 C6 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 C37 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H7 CONECT C15 4 C13 C16 N20 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 C19 H11 CONECT C18 4 C17 H12 H13 H14 CONECT C19 4 C17 H15 H16 H17 CONECT N20 3 C15 C22 C26 CONECT C22 4 N20 C23 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 C25 H23 H24 CONECT C25 4 C24 C26 N27 H25 CONECT C26 4 N20 C25 H26 H27 CONECT N27 3 C25 C28 C34 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 C30 C36 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C34 H29 CONECT C34 3 N27 N32 O35 CONECT O35 1 C34 CONECT C36 4 C29 H30 H31 H32 CONECT C37 3 C10 O38 O39 CONECT O38 2 C37 H33 CONECT O39 1 C37 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C28 CONECT H29 1 N32 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 O38 END HET 13Y 69 HETNAM 13Y 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methy HETNAM 2 13Y l-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-y HETNAM 3 13Y l]butyl}benzoic acid FORMUL 13Y C28 H32 Cl1 N3 O5 RESIDUE 13Z 55 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 F1 H3 CONECT C4 4 C3 N1 H4 H4A CONECT C5 3 C6 N1 O1 CONECT C6 4 C5 N4 H6 H6A CONECT C7 4 C1 C8 O2 H7 CONECT N1 3 C1 C4 C5 CONECT N2 2 N3 C8 CONECT N3 2 N2 C9 CONECT N4 3 C6 C11 HN4 CONECT C8 3 C7 N2 O3 CONECT C10 4 C9 C12 C14 C16 CONECT F1 1 C3 CONECT O1 1 C5 CONECT O2 2 C7 HO2 CONECT C9 3 N3 C10 O3 CONECT O3 2 C8 C9 CONECT C12 4 C10 H12 H12A H12B CONECT C14 4 C10 H14 H14A H14B CONECT C16 4 C10 H16 H16A H16B CONECT C11 4 N4 C13 C15 C17 CONECT C13 4 C11 H13 H13A H13B CONECT C15 4 C11 O4 H15 H15A CONECT C17 4 C11 H17 H17A H17B CONECT O4 2 C15 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN4 1 N4 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO4 1 O4 END HET 13Z 55 HETNAM 13Z 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-y HETNAM 2 13Z l)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl) HETNAM 3 13Z amino]-2-methylpropan-1-ol FORMUL 13Z C17 H29 F1 N4 O4 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT N 3 C2 C3 HN CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 140 57 HETSYN 140 N-HEXADECANOYLGLYCINE HETNAM 140 N-PALMITOYLGLYCINE FORMUL 140 C18 H35 N1 O3 RESIDUE 141 13 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 N8 H7 CONECT N8 2 C7 N9 CONECT N9 2 N8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT O2 1 C2 CONECT C2 3 N3 O2 N1 CONECT N1 3 C6 C2 H1 CONECT H7 1 C7 CONECT H1 1 N1 END HET 141 13 HETNAM 141 PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE FORMUL 141 C5 H2 N4 O2 RESIDUE 142 30 CONECT NN 3 N CA HNN CONECT N 3 NN HN1 HN2 CONECT CA 4 NN CB CB1 C CONECT CB 4 CA CG HB1 HB2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ OE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 2 CE1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX CONECT HNN 1 NN CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE1 1 OE1 CONECT HOX 1 OXT END HET 142 30 HETSYN 142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P HETSYN 2 142 ROPIONIC ACID HETNAM 142 CARBIDOPA FORMUL 142 C10 H14 N2 O4 RESIDUE 143 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HI1 HI2 CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 3 CI OF CE CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 3 CF CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HI1 1 NI CONECT HI2 1 NI CONECT HJ1 1 OJ1 CONECT HX 1 NX CONECT HD 1 CD CONECT HE 1 CE CONECT HXT 1 OXT END HET 143 30 HETSYN 143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO HETSYN 2 143 L-3-YLSULFANYL]-PROPIONIC ACID HETNAM 143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE FORMUL 143 C8 H13 N3 O5 S1 RESIDUE 144 20 CONECT C1 4 N H11 H12 H13 CONECT N 4 C1 C2 C3 C4 CONECT C2 4 N O2 H21 H22 CONECT O2 2 C2 HO2 CONECT C3 4 N O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 N O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET 144 20 HETNAM 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM FORMUL 144 C4 H12 N1 O3 1+ RESIDUE 145 36 CONECT C1 4 C2 O5 O1' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1' 2 C1 C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' N1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C2' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 145 36 HETNAM 145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE FORMUL 145 C12 H15 N1 O8 RESIDUE 146 106 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N3 N27 CONECT C9 3 C11 C29 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C28 H14 CONECT C28 3 C14 C29 N27 CONECT C29 3 C9 C28 N3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N1 N77 CONECT C15 3 C8 C79 H15 CONECT C8 3 C15 C10 H8 CONECT C10 3 C8 C12 H10 CONECT C12 3 C10 C78 H12 CONECT C78 3 C12 C79 N77 CONECT C79 3 C15 C78 N1 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N3 3 C27 C29 HN3 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N1 2 C77 C79 CONECT N77 3 C77 C78 HN77 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN6 1 N26 CONECT HN3 1 N3 CONECT HN7 1 N76 CONECT HN77 1 N77 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 146 106 HETSYN 146 SD146 HETNAM 146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5, HETNAM 2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN HETNAM 3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y HETNAM 4 146 LBENZAMIDE] FORMUL 146 C49 H44 N8 O5 RESIDUE 147 36 CONECT C1 4 C2 O5 O1' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1' 2 C1 C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C4' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 147 36 HETNAM 147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE FORMUL 147 C12 H15 N1 O8 RESIDUE 148 33 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 2 C6 HO4 CONECT O5 2 C8 HO5 CONECT N1 3 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 148 33 HETNAM 148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 148 -1,3-DIOL FORMUL 148 C8 H19 N1 O5 RESIDUE 149 22 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 149 22 HETSYN 149 (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- HETSYN 2 149 one HETNAM 149 D-galactonolactone FORMUL 149 C6 H10 O6 RESIDUE 14A 54 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 O5 HN4 CONECT O5 2 N4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C10 C14 H15 CONECT CL16 1 C12 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 4 N19 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 14A 54 HETNAM 14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN HETNAM 2 14A TYLBENZAMIDE FORMUL 14A C19 H27 Cl1 N4 O3 RESIDUE 14B 23 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAJ HAB HABA HABB CONECT NAC 3 CAK HNAC HNAA CONECT OAD 2 CAH HOAD CONECT OAE 1 CAH CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAI CAL HAG CONECT CAH 3 OAD OAE CAL CONECT CAI 3 CAA CAF CAG CONECT CAJ 3 CAB CAF CAK CONECT CAK 3 NAC CAJ CAL CONECT CAL 3 CAG CAH CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 14B 23 HETNAM 14B 2-amino-3,5-dimethylbenzoic acid FORMUL 14B C9 H11 N1 O2 RESIDUE 14C 28 CONECT C10 3 C13 C8 C1 CONECT C13 4 C10 H13 H13A H13B CONECT CL39 1 C30 CONECT C30 3CL39 C28 N32 CONECT C28 3 C30 C26 H28 CONECT N32 2 C30 C34 CONECT C34 3 N32 C36 H34 CONECT C36 3 C34 C26 H36 CONECT C26 3 C28 C36 N19 CONECT N19 3 C26 C21 C15 CONECT C21 3 N19 O23 C6 CONECT O23 1 C21 CONECT C6 3 C21 C4 C8 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C15 3 N19 O17 C8 CONECT O17 1 C15 CONECT C8 3 C10 C6 C15 CONECT C1 3 C10 C2 H1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET 14C 28 HETNAM 14C 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)- HETNAM 2 14C dione FORMUL 14C C14 H9 Cl1 N2 O2 RESIDUE 14D 57 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 H4 CONECT N1 3 C3 C4 C6 CONECT C4 3 N1 O1 N2 CONECT O1 1 C4 CONECT N2 3 C4 C5 H5 CONECT C5 3 C2 N2 O2 CONECT O2 1 C5 CONECT C6 4 N1 C7 C10 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 N3 H11 H12 CONECT N3 3 C9 C10 C11 CONECT C10 4 C6 N3 H14 H15 CONECT C11 4 N3 C12 H16 H17 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 O3 CONECT C17 3 C12 C16 H21 CONECT O3 2 C16 C18 CONECT C18 3 O3 C19 C23 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H25 CONECT C24 4 C22 F1 F2 F3 CONECT F1 1 C24 CONECT F2 1 C24 CONECT F3 1 C24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C23 END HET 14D 57 HETNAM 14D 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzy HETNAM 2 14D l}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione FORMUL 14D C24 H24 F3 N3 O3 RESIDUE 14E 44 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 OXT CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H12 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 xxCONECT H12 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 14E 44 HETNAM 14E (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-p HETNAM 2 14E henyl-1,2-oxazol-5-yl)methyl]propanoic acid FORMUL 14E C19 H17 Br1 N1 O5 P1 RESIDUE 14F 25 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 4 OAI HAB HABA HABB CONECT NAC 3 CAK HNAC HNAA CONECT OAD 2 CAJ HOAD CONECT OAE 1 CAJ CONECT CAF 3 CAK CAL HAF CONECT CAG 3 CAM CAN HAG CONECT OAH 2 CAA CAL CONECT OAI 2 CAB CAM CONECT CAJ 3 OAD OAE CAN CONECT CAK 3 NAC CAF CAN CONECT CAL 3 CAF OAH CAM CONECT CAM 3 CAG OAI CAL CONECT CAN 3 CAG CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 14F 25 HETNAM 14F 2-amino-4,5-dimethoxybenzoic acid FORMUL 14F C9 H11 N1 O4 RESIDUE 14H 69 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 14H 69 HETNAM 14H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t HETNAM 2 14H etradecanamide FORMUL 14H C24 H41 N1 O3 RESIDUE 14I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE CAK CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAD CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 2 CAR HOAS CONECT OAT 1 CAQ CONECT OAU 2 CAQ HOAU CONECT OAV 1 CAR CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAS 1 OAS CONECT HOAU 1 OAU END HET 14I 30 HETNAM 14I naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid FORMUL 14I C16 H8 O6 RESIDUE 14J 12 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 O03 C07 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 BR1 CONECT C05 3 C01 C04 H2 CONECT BR1 1 C04 CONECT C07 3 C02 O08 O09 CONECT O08 1 C07 CONECT O09 2 C07 H3 CONECT H1 1 C01 CONECT H2 1 C05 CONECT H3 1 O09 END HET 14J 12 HETNAM 14J 5-bromofuran-2-carboxylic acid FORMUL 14J C5 H3 Br1 O3 RESIDUE 14K 64 CONECT C15 4 O14 H1 H2 H3 CONECT O14 2 C15 C11 CONECT C11 3 O14 C12 N10 CONECT C12 3 C11 C13 F16 CONECT C13 3 C12 C8 H4 CONECT F16 1 C12 CONECT N10 2 C11 C9 CONECT C9 3 N10 C8 H5 CONECT C8 3 C13 C9 N7 CONECT N7 3 C8 C2 H6 CONECT C2 3 N7 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H7 CONECT C5 3 C6 C25 C4 CONECT C25 4 C5 C36 N26 H8 CONECT C36 4 C25 H9 H10 H11 CONECT N26 3 C25 C31 C27 CONECT C31 4 N26 C30 H13 H14 CONECT C30 4 C31 N29 H15 H16 CONECT C27 4 N26 C28 H17 H18 CONECT C28 4 C27 N29 H19 H20 CONECT N29 3 C30 C28 S32 CONECT S32 4 N29 C33 O35 O34 CONECT C33 4 S32 H21 H22 H23 CONECT O35 1 S32 CONECT O34 1 S32 CONECT C4 3 C5 C3 H24 CONECT C3 3 C2 C4 C17 CONECT C17 3 C3 N22 N18 CONECT N22 2 C17 C21 CONECT N18 2 C17 C19 CONECT C19 3 N18 C23 N20 CONECT C23 4 C19 H25 H26 H27 CONECT N20 2 C19 C21 CONECT C21 3 N22 N20 N24 CONECT N24 3 C21 H28 H29 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C13 CONECT H5 1 C9 CONECT H6 1 N7 CONECT H7 1 C6 CONECT H8 1 C25 CONECT H9 1 C36 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H13 1 C31 CONECT H14 1 C31 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C33 CONECT H24 1 C4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 N24 CONECT H29 1 N24 END HET 14K 64 HETNAM 14K 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1- HETNAM 2 14K [4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6 HETNAM 3 14K -methyl-1,3,5-triazin-2-amine FORMUL 14K C22 H28 F1 N9 O3 S1 RESIDUE 14L 45 CONECT C14 4 C13 C15 H14 H15 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O11 C16 H11 CONECT O11 2 C11 HO11 CONECT C16 3 C11 C10 C15 CONECT C10 3 C16 C17 H10 CONECT C17 3 C10 C18 C9 CONECT C18 3 C17 C21 C19 CONECT C9 3 C17 C8 H9 CONECT C8 3 C9 C20 H8 CONECT C20 3 C8 C21 C7 CONECT C21 3 C18 C20 C22 CONECT C7 3 C20 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C22 H5 CONECT C22 3 C21 C5 C23 CONECT C23 3 C22 C4 C24 CONECT C4 3 C23 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C24 H1 CONECT C24 3 C23 C1 C19 CONECT C19 3 C18 C24 C15 CONECT C15 3 C14 C16 C19 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 14L 45 HETNAM 14L (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr HETNAM 2 14L ]tetraphene-11,12,13-triol FORMUL 14L C24 H18 O3 RESIDUE 14M 62 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C7 C4 H3 CONECT C7 4 C3 C6 H4 H5 CONECT C8 3 C12 N1 N2 CONECT C9 3 C10 S1 N2 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H6 CONECT C12 3 C8 C11 H7 CONECT C13 3 C10 O3 N3 CONECT C14 4 C15 C19 N3 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 C15 C17 H11 H12 CONECT C19 4 C14 C18 H13 H14 CONECT C20 4 C21 S1 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 H19 H20 H21 CONECT S1 2 C9 C20 CONECT O1 1 C1 CONECT O2 2 C1 H22 CONECT O3 1 C13 CONECT N1 3 C8 C4 C5 CONECT N2 2 C8 C9 CONECT N3 3 C13 C14 H23 CONECT C4 4 C3 N1 H24 H25 CONECT C5 4 N1 C6 H26 H27 CONECT C6 4 C7 C5 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C19 C17 H32 H33 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 O2 CONECT H23 1 N3 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C6 CONECT H29 1 C6 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 END HET 14M 62 HETNAM 14M {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyri HETNAM 2 14M din-2-yl]piperidin-3-yl}acetic acid FORMUL 14M C22 H33 N3 O3 S1 RESIDUE 14N 32 CONECT C3 4 C2 N2 H1 H2 CONECT C2 4 C3 N1 H3 H4 CONECT N1 3 C2 C1 C5 CONECT C1 4 N1 H6 H7 H8 CONECT C5 4 N1 C4 H9 H10 CONECT C4 4 C5 N2 H11 H12 CONECT N2 3 C3 C4 C6 CONECT C6 3 N2 C7 C11 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 H14 CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 O2 O1 CONECT O2 1 C12 CONECT O1 2 C12 H15 CONECT C10 3 C9 C11 H16 CONECT C11 3 C6 C10 H17 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 O1 CONECT H16 1 C10 CONECT H17 1 C11 END HET 14N 32 HETNAM 14N 4-(4-methylpiperazin-1-yl)benzoic acid FORMUL 14N C12 H16 N2 O2 RESIDUE 14O 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 N7 CONECT C8 3 C9 N7 H8 CONECT C9 3 C5 C8 H9 CONECT F10 1 C3 CONECT N7 3 C6 C8 HN7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN7 1 N7 END HET 14O 16 HETNAM 14O 5-fluoro-1H-indole FORMUL 14O C8 H6 F1 N1 RESIDUE 14Q 52 CONECT CAY 4 CAH H1 H2 H3 CONECT CAH 4 CAY C4 H4 H5 CONECT C4 3 CAH N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAG N1 CONECT NAG 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAI C5 CONECT NAI 3 C6 H8 H9 CONECT C5 3 C4 C6 CAJ CONECT CAJ 2 C5 CAK CONECT CAK 2 CAJ CAL CONECT CAL 4 CAK CAM H10 H11 CONECT CAM 3 CAL CAR CAN CONECT CAR 3 CAM CAQ H12 CONECT CAN 3 CAM CAO H13 CONECT CAO 3 CAN OAZ CAP CONECT OAZ 2 CAO CBA CONECT CBA 4 OAZ H14 H15 H16 CONECT CAP 3 CAO CAQ H17 CONECT CAQ 3 CAR CAP CAS CONECT CAS 3 CAQ CAX CAT CONECT CAX 3 CAS CAW H18 CONECT CAW 3 CAX OBB CAV CONECT OBB 2 CAW CBC CONECT CBC 4 OBB OBD H19 H20 CONECT OBD 2 CBC CAV CONECT CAV 3 CAW OBD CAU CONECT CAU 3 CAV CAT H21 CONECT CAT 3 CAS CAU H22 CONECT H1 1 CAY CONECT H2 1 CAY CONECT H3 1 CAY CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 NAG CONECT H7 1 NAG CONECT H8 1 NAI CONECT H9 1 NAI CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAR CONECT H13 1 CAN CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CAP CONECT H18 1 CAX CONECT H19 1 CBC CONECT H20 1 CBC CONECT H21 1 CAU CONECT H22 1 CAT END HET 14Q 52 HETNAM 14Q 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-y HETNAM 2 14Q n-1-yl}-6-ethylpyrimidine-2,4-diamine FORMUL 14Q C23 H22 N4 O3 RESIDUE 14R 66 CONECT C1 4 C2 H5 H3 H4 CONECT C2 4 C1 C3 H7 H6 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 C4 CONECT C4 3 N1 C5 C8 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 N2 H9 CONECT N2 3 C6 C7 C25 CONECT C7 3 N2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C4 C7 N3 CONECT N3 3 C3 C8 C9 CONECT C9 4 N3 C10 C13 H1 CONECT C10 4 C9 C11 H11 H10 CONECT C11 4 C10 C12 H13 H12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C18 C22 C24 CONECT C24 3 C23 N4 N7 CONECT N4 3 C24 N5 H2 CONECT N5 2 N4 N6 CONECT N6 2 N5 N7 CONECT N7 2 C24 N6 CONECT C25 4 N2 C26 H22 H21 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 C31 H26 CONECT C31 3 C26 C30 H27 CONECT H5 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H7 1 C2 CONECT H6 1 C2 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H1 1 C9 CONECT H11 1 C10 CONECT H10 1 C10 CONECT H13 1 C11 CONECT H12 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H2 1 N4 CONECT H22 1 C25 CONECT H21 1 C25 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 END HET 14R 66 HETNAM 14R 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl] HETNAM 2 14R -2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5- HETNAM 3 14R c]pyridin-4-one FORMUL 14R C31 H27 N7 O1 RESIDUE 14S 68 CONECT O33 1 C28 CONECT C28 3 O33 C32 N24 CONECT C32 4 C28 C34 H1 H2 CONECT C34 4 C32 C29 H3 H4 CONECT C29 4 C34 N24 H5 H6 CONECT N24 3 C28 C29 C21 CONECT C21 4 N24 C19 H7 H8 CONECT C19 4 C21 C15 H9 H10 CONECT C15 4 C19 N10 H11 H12 CONECT N10 3 C15 C6 H13 CONECT C6 3 N10 O11 C2 CONECT O11 1 C6 CONECT C2 3 C6 C1 C5 CONECT C1 3 C2 N4 N3 CONECT N4 3 C1 C8 H14 CONECT C8 4 N4 C14 C13 H15 CONECT C14 4 C8 C18 H16 H17 CONECT C18 4 C14 C17 H18 H19 CONECT C17 4 C18 C13 H20 H21 CONECT C13 4 C8 C17 H22 H23 CONECT C5 3 C2 N9 H24 CONECT N9 2 C5 C7 CONECT C7 3 N9 N3 N12 CONECT N3 2 C1 C7 CONECT N12 3 C7 C16 H25 CONECT C16 4 N12 C20 H26 H27 CONECT C20 3 C16 C23 C22 CONECT C23 3 C20 C27 H28 CONECT C27 3 C23 C30 H29 CONECT C30 3 C27 C25 H30 CONECT C25 3 C30 C22 H31 CONECT C22 3 C20 C25 O26 CONECT O26 2 C22 C31 CONECT C31 4 O26 H32 H33 H34 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C34 CONECT H4 1 C34 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 N10 CONECT H14 1 N4 CONECT H15 1 C8 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C5 CONECT H25 1 N12 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C23 CONECT H29 1 C27 CONECT H30 1 C30 CONECT H31 1 C25 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 END HET 14S 68 HETNAM 14S 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2 HETNAM 2 14S -oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide FORMUL 14S C25 H34 N6 O3 RESIDUE 14T 40 CONECT F1 1 C7 CONECT C7 4 F1 F2 C8 H7 CONECT F2 1 C7 CONECT C8 3 C7 O5 N1 CONECT O5 1 C8 CONECT N1 3 C8 C5 H1 CONECT C5 4 N1 C6 C1 H5 CONECT C6 4 C5 O3 C2 H6 CONECT O3 2 C6 H3 CONECT C2 4 C6 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 C4 O1 HC CONECT C4 4 C3 O4 H41C H42C CONECT O4 2 C4 H4 CONECT O1 2 C3 C1 CONECT C1 4 C5 O1 O6 HA CONECT O6 2 C1 C10 CONECT C10 3 O6 C9 C11 CONECT C9 3 C10 C14 H9 CONECT C14 3 C9 F3 C13 CONECT F3 1 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 F4 CONECT F4 1 C13 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 C1 CONECT H3 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT HC 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H4 1 O4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET 14T 40 HETNAM 14T 3,4-DIFLUOROPHENYL 2-DEOXY-2-[(DIFLUOROACETYL)AMINO]-BE HETNAM 2 14T TA-D-GLUCOPYRANOSIDE FORMUL 14T C14 H15 F4 N1 O6 RESIDUE 14U 58 CONECT CAA 4 CAF HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 1 CAE CONECT OAD 1 CAT CONECT CAE 3 OAC CAU O3 CONECT CAF 4 CAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 OAD CAS CAU CONECT CAU 4 CAB CAE CAT HAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT O3 2 CAE H36 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT H36 1 O3 END HET 14U 58 HETNAM 14U (2S)-2-methyl-3-oxooctadecanoic acid FORMUL 14U C19 H36 O3 RESIDUE 14V 60 CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAB 1 CAE CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT CAE 3 OAB CAS O4 CONECT CAF 4 CAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAT HAR HARA CONECT CAS 4 CAE CAV HAS HASA CONECT CAT 4 CAR CAW HAT HATA CONECT CAU 4 CAV CAW HAU HAUA CONECT CAV 3 OAC CAS CAU CONECT CAW 3 OAD CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT O4 2 CAE H36 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT H36 1 O4 END HET 14V 60 HETNAM 14V 3,5-dioxoicosanoic acid FORMUL 14V C20 H36 O4 RESIDUE 14W 28 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 N11 CONECT C10 4 C9 H101 H102 H103 CONECT N11 2 C9 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 14W 28 HETNAM 14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE FORMUL 14W C10 H15 N3 RESIDUE 14X 37 CONECT C4 3 C5 C3 S CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C7 3 C6 N1 C2 CONECT C8 3 N1 O N CONECT C9 4 C10 N2 H5 H6 CONECT C10 4 C11 C9 H7 H8 CONECT C12 4 C11 N2 H9 H10 CONECT N1 3 C7 C8 H11 CONECT N2 3 C9 C12 S CONECT C3 3 C4 C2 H12 CONECT O2 1 S CONECT S 4 C4 N2 O2 O1 CONECT O1 1 S CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 N H13 H14 CONECT O 1 C8 CONECT N 3 C8 C1 C CONECT C 4 N H15 H16 H17 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 N1 CONECT H12 1 C3 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 14X 37 HETNAM 14X 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazo HETNAM 2 14X lin-2(1H)-one FORMUL 14X C13 H17 N3 O3 S1 RESIDUE 14Y 57 CONECT O2 2 C1 CA4 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT CA4 4 O2 HA41 HA42 HA43 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 14Y 57 HETNAM 14Y METHYL(E)-OCTADEC-9-ENOATE FORMUL 14Y C19 H36 O2 RESIDUE 14Z 33 CONECT CAO 4 CAN H1 H2 H3 CONECT CAN 4 CAO NAM H4 H5 CONECT NAM 3 CAN SAP H6 CONECT SAP 4 NAM OAQ OAR CAA CONECT OAQ 1 SAP CONECT OAR 1 SAP CONECT CAA 3 SAP CAF CAB CONECT CAF 3 CAA CAE H7 CONECT CAE 3 CAF CAJ CAD CONECT CAJ 4 CAE NAI H8 H9 CONECT NAI 3 CAJ CAL CAH CONECT CAL 4 NAI H10 H11 H12 CONECT CAH 3 NAI OAK NAG CONECT OAK 1 CAH CONECT NAG 3 CAH CAD H13 CONECT CAD 3 CAE NAG CAC CONECT CAC 3 CAD CAB H14 CONECT CAB 3 CAA CAC H15 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 NAM CONECT H7 1 CAF CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 NAG CONECT H14 1 CAC CONECT H15 1 CAB END HET 14Z 33 HETNAM 14Z N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6- HETNAM 2 14Z sulfonamide FORMUL 14Z C11 H15 N3 O3 S1 RESIDUE 150 22 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT C1 3 N1 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 150 22 HETNAM 150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE FORMUL 150 C8 H12 N2 RESIDUE 151 60 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C26 C8 CONECT C26 4 N1 C28 H261 H262 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 N2 C8 H29 CONECT N2 3 C29 S1 H2 CONECT S1 4 N2 C3 O1 O2 CONECT C3 4 S1 H3C1 H3C2 H3C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 4 N1 C29 C7 H8 CONECT C7 4 C8 C27 C30 H7 CONECT C27 4 C7 C1 C17 H27 CONECT C1 4 C27 H1C1 H1C2 H1C3 CONECT C17 4 C27 H171 H172 H173 CONECT C30 3 C7 O5 O51 CONECT O5 1 C30 CONECT C4 3 C2 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 O4 C9 CONECT O4 2 C5 C6 CONECT C6 3 C4 O4 H6 CONECT C9 4 C5 N4 H9C1 H9C2 CONECT N4 3 C9 C11 C12 CONECT C11 4 N4 C13 H111 H112 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 N4 C14 H121 H122 CONECT O51 2 C30 HO' CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO' 1 O51 END HET 151 60 HETNAM 151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[ HETNAM 2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR HETNAM 3 151 OLIDIN-2-YL)BUTANOIC ACID FORMUL 151 C19 H30 N4 O6 S1 RESIDUE 152 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5A C5B C5C CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT H1B 1 O1B CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET 152 27 HETSYN 152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM HETNAM 152 CARNITINE FORMUL 152 C7 H16 N1 O3 1+ RESIDUE 153 51 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 153 51 HETNAM 153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY HETNAM 2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 153 C24 H18 Cl2 F3 N1 O3 RESIDUE 154 58 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 S28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 S28 C29 CONECT S28 2 C24 C27 CONECT C29 3 C27 C30 O37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 O37 CONECT O37 2 C29 C36 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 154 58 HETNAM 154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI HETNAM 2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 154 C29 H21 Cl2 N1 O4 S1 RESIDUE 155 53 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C3 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C20 3 C1 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 2 C33 C35 CONECT C35 3 C27 N34 C40 CONECT C40 4 C35 C41 C45 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C45 4 C40 H451 H452 H453 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 155 53 HETSYN 155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL] HETSYN 2 155 -2-NAPHTHALENECARBOXAMIDINE HETNAM 155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS HETNAM 2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 155 C24 H24 N4 O1 RESIDUE 156 53 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 C21 C22 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C24 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C21 4 C14 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C17 H231 H232 H233 CONECT C24 4 C17 H241 H242 H243 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO2 1 O2 END HET 156 53 HETNAM 156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID FORMUL 156 C24 H26 O3 RESIDUE 157 38 CONECT C1 4 C2 C16 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 HN61 HN62 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O9 2 C13 HO9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 4 C12 C14 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H141 H142 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 C16 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 END HET 157 38 HETSYN 157 GR157368 HETNAM 157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE FORMUL 157 C12 H22 N2 O2 RESIDUE 158 24 CONECT O13 1 C5 CONECT C5 3 O13 C6 N4 CONECT C6 4 C5 S7 H61 H62 CONECT S7 2 C6 H7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C2 C9 H3 CONECT C2 3 C3 O8 C1 CONECT O8 1 C2 CONECT C1 4 C2 H11 H12A H13 CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 S7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 END HET 158 24 HETNAM 158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID FORMUL 158 C7 H11 N1 O4 S1 RESIDUE 159 28 CONECT O5 2 C12 HO5 CONECT C12 3 O5 O4 C8 CONECT O4 1 C12 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT O3 2 C9 HO3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S2 CONECT S2 4 C6 O1 O2 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N1 3 S2 C5 H1 CONECT C5 4 N1 C4 H51 H52 CONECT C4 4 C5 S1 H41 H42 CONECT S1 2 C4 HS1 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS1 1 S1 END HET 159 28 HETNAM 159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID FORMUL 159 C9 H11 N1 O5 S2 RESIDUE 15A 32 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT N5 3 C5 C1 HA CONECT C1 3 C2 N5 N1 CONECT N1 2 C1 C7 CONECT C7 4 N1 C8 H7C1 H7C2 CONECT C8 4 C7 N2 H8C1 H8C2 CONECT N2 3 C8 H2N1 H2N2 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 N5 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET 15A 32 HETNAM 15A (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymeth HETNAM 2 15A yl)piperidine-3,4,5-triol FORMUL 15A C8 H17 N3 O4 RESIDUE 15B 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 END HET 15B 74 HETNAM 15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE FORMUL 15B C23 H37 N5 O9 RESIDUE 15C 34 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 O11 CONECT C8 3 C5 N9 O12 CONECT N9 3 C7 C8 C13 CONECT C10 4 C1 H10 H10A H10B CONECT O11 1 C7 CONECT O12 1 C8 CONECT C13 3 N9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 C20 O21 CONECT C20 4 C19 H20 H20A H20B CONECT O21 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 15C 34 HETNAM 15C 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione FORMUL 15C C17 H13 N1 O3 RESIDUE 15E 22 CONECT OAM 1 CAH CONECT CAH 3 OAM NAG NAI CONECT NAG 3 CAH CAD H1 CONECT CAD 3 NAG CAC CAE CONECT CAC 3 CAD CAB H2 CONECT CAB 3 CAC CAA H3 CONECT CAA 3 CAB BR CAF CONECT BR 1 CAA CONECT CAF 3 CAA CAE H4 CONECT CAE 3 CAD CAF CAJ CONECT CAJ 4 CAE NAI H5 H6 CONECT NAI 3 CAH CAJ CAL CONECT CAL 4 NAI H7 H8 H9 CONECT H1 1 NAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAL END HET 15E 22 HETNAM 15E 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL 15E C9 H9 Br1 N2 O1 RESIDUE 15F 35 CONECT CAR 3 CAK CAJ CAN CONECT CAK 3 CAR CAM HAK CONECT CAM 3 CAK NAT HAM CONECT CAJ 3 CAR CAL HAJ CONECT CAL 3 CAJ NAT HAL CONECT NAT 3 CAM CAL CAO CONECT CAO 4 NAT CAS HAO1 HAO2 CONECT CAS 3 CAO CAH CAI CONECT CAH 3 CAS CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAS CAG HAI CONECT CLB 1 CAU CONECT CAU 4 CLB CLC CLD CAQ CONECT CLC 1 CAU CONECT CLD 1 CAU CONECT CAQ 3 CAU NAA OAP CONECT NAA 2 CAQ HAA CONECT OAP 2 CAQ CAN CONECT CAN 4 CAR OAP HAN1 HAN2 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAA 1 NAA END HET 15F 35 HETNAM 15F 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METH HETNAM 2 15F YL)PYRIDINIUM FORMUL 15F C15 H14 Cl3 N2 O1 1+ RESIDUE 15G 45 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 4 O2 H3 H4 H5 CONECT C8 3 C9 C14 H6 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 O1 N2 CONECT C11 4 C12 N2 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 3 C9 C12 N3 CONECT C14 3 C8 C15 N3 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C19 H11 CONECT C19 3 C16 C20 N1 CONECT C20 4 C19 O3 H12 H13 CONECT O1 1 C10 CONECT N2 3 C10 C11 H14 CONECT N3 3 C13 C14 H15 CONECT C17 3 C15 C18 O2 CONECT C18 3 C17 N1 H16 CONECT N1 2 C19 C18 CONECT O2 2 C7 C17 CONECT O3 2 C20 C4 CONECT C4 3 C3 O3 C5 CONECT C5 3 C4 C6 H17 CONECT C6 3 C1 C5 F2 CONECT F1 1 C1 CONECT F2 1 C6 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N2 CONECT H15 1 N3 CONECT H16 1 C18 CONECT H17 1 C5 END HET 15G 45 HETNAM 15G 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-y HETNAM 2 15G l}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 15G C20 H17 F2 N3 O3 RESIDUE 15H 57 CONECT N4 2 C13 C11 CONECT C13 3 N4 C17 C12 CONECT C17 3 C13 C16 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C12 H4 CONECT C12 3 C13 C14 S1 CONECT S1 2 C12 C11 CONECT C11 3 N4 S1 N3 CONECT N3 3 C11 C8 H5 CONECT C8 3 N3 C9 C7 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C5 H7 CONECT C7 3 C8 C6 H8 CONECT C6 3 C7 C5 H9 CONECT C5 3 C10 C6 O1 CONECT O1 2 C5 C3 CONECT C3 3 O1 N2 C4 CONECT N2 2 C3 C2 CONECT C2 3 N2 C1 H10 CONECT C1 3 C2 N1 H11 CONECT N1 2 C1 C4 CONECT C4 3 C3 N1 N5 CONECT N5 3 C4 C22 C18 CONECT C22 4 N5 C21 H12 H13 CONECT C21 4 C22 C20 H14 H15 CONECT C18 4 N5 C19 H16 H17 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C21 C19 C23 H20 CONECT C23 4 C20 C24 O2 H21 CONECT C24 4 C23 H22 H23 H24 CONECT O2 2 C23 H25 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 N3 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C2 CONECT H11 1 C1 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 O2 END HET 15H 57 HETNAM 15H (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyr HETNAM 2 15H azin-2-yl}piperidin-4-yl)ethanol FORMUL 15H C24 H25 N5 O2 S1 RESIDUE 15I 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C9 H101 H102 CONECT C9 4 C10 C4 H91C H92C CONECT C4 4 C9 C3 C8 C5 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT C8 4 C4 N2 H81C H82C CONECT N2 3 C8 C7 H2 CONECT C7 4 N2 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 N2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET 15I 40 HETNAM 15I 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine FORMUL 15I C14 H20 N6 RESIDUE 15J 56 CONECT O2 2 C24 H1 CONECT C24 4 O2 C21 H2 H3 CONECT C21 4 C24 C22 C20 H4 CONECT C22 4 C21 C23 H5 H6 CONECT C23 4 C22 N2 H7 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C19 4 C20 N2 H11 H12 CONECT N2 3 C23 C19 C4 CONECT C4 3 N2 N1 C5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C5 H15 CONECT C5 3 C4 C1 O1 CONECT O1 2 C5 C6 CONECT C6 3 O1 C11 C7 CONECT C11 3 C6 C10 H16 CONECT C10 3 C11 C9 H17 CONECT C7 3 C6 C8 H18 CONECT C8 3 C7 C9 H19 CONECT C9 3 C10 C8 N3 CONECT N3 3 C9 C12 H20 CONECT C12 3 N3 N5 N4 CONECT N5 3 C12 C14 H21 CONECT C14 3 N5 C18 C13 CONECT C18 3 C14 C17 H22 CONECT C17 3 C18 C16 H23 CONECT C16 3 C17 C15 H24 CONECT C15 3 C16 C13 H25 CONECT C13 3 C14 C15 N4 CONECT N4 2 C12 C13 CONECT H1 1 O2 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 N3 CONECT H21 1 N5 CONECT H22 1 C18 CONECT H23 1 C17 CONECT H24 1 C16 CONECT H25 1 C15 END HET 15J 56 HETNAM 15J (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-y HETNAM 2 15J l}piperidin-4-yl)methanol FORMUL 15J C24 H25 N5 O2 RESIDUE 15L 21 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H8 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H8 1 O6B END HET 15L 21 HETSYN 15L (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-oxidotetrahydro-2H- HETSYN 2 15L pyran-2-carboxylate HETNAM 15L galactaro-1,5-lactone FORMUL 15L C6 H8 O7 RESIDUE 15M 67 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C25 H241 H242 H243 CONECT C25 4 C24 N H251 H252 CONECT N 3 C1 C25 HN CONECT O1 1 C1 CONECT O9 2 C9 HO9 CONECT O11 2 C11 H1 CONECT O15 2 C15 H2 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN 1 N CONECT HO9 1 O9 CONECT H1 1 O11 CONECT H2 1 O15 END HET 15M 67 HETSYN 15M BIMATOPROST HETNAM 15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX HETNAM 2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID HETNAM 3 15M E FORMUL 15M C25 H37 N1 O4 RESIDUE 15N 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 15N 21 HETNAM 15N (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 15N C9 H8 O4 RESIDUE 15O 18 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C04 C09 CL1 CONECT CL1 1 C10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 END HET 15O 18 HETNAM 15O 1-chloronaphthalene FORMUL 15O C10 H7 Cl1 RESIDUE 15P 244 CONECT OXT 2 C1 HXT CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 O1 H12 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H13 H23 CONECT C4 4 C3 O2 H14 H24 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H15 H25 CONECT C6 4 C5 O3 H16 H26 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H17 H27 CONECT C8 4 C7 O4 H18 H28 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H19 H29 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 O8 H161 H162 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 H171 H172 CONECT C18 4 C17 O9 H181 H182 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 H191 H192 CONECT C20 4 C19 O10 H201 H202 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 H211 H212 CONECT C22 4 C21 O11 H221 H222 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 H231 H232 CONECT C24 4 C23 O12 H241 H242 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 H251 H252 CONECT C26 4 C25 O13 H261 H262 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 H271 H272 CONECT C28 4 C27 O14 H281 H282 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 H291 H292 CONECT C30 4 C29 O15 H301 H302 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 H311 H312 CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 H331 H332 CONECT C34 4 C33 O17 H341 H342 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 H351 H352 CONECT C36 4 C35 O18 H361 H362 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 H371 H372 CONECT C38 4 C37 O19 H381 H382 CONECT O19 2 C38 C39 CONECT C39 4 O19 C40 H391 H392 CONECT C40 4 C39 O20 H401 H402 CONECT O20 2 C40 C41 CONECT C41 4 O20 C42 H411 H412 CONECT C42 4 C41 O21 H421 H422 CONECT O21 2 C42 C43 CONECT C43 4 O21 C44 H431 H432 CONECT C44 4 C43 O22 H441 H442 CONECT O22 2 C44 C45 CONECT C45 4 O22 C46 H451 H452 CONECT C46 4 C45 O23 H461 H462 CONECT O23 2 C46 C47 CONECT C47 4 O23 C48 H471 H472 CONECT C48 4 C47 O24 H481 H482 CONECT O24 2 C48 C49 CONECT C49 4 O24 C50 H491 H492 CONECT C50 4 C49 O25 H501 H502 CONECT O25 2 C50 C51 CONECT C51 4 O25 C52 H511 H512 CONECT C52 4 C51 O26 H521 H522 CONECT O26 2 C52 C53 CONECT C53 4 O26 C54 H531 H532 CONECT C54 4 C53 O27 H541 H542 CONECT O27 2 C54 C55 CONECT C55 4 O27 C56 H551 H552 CONECT C56 4 C55 O28 H561 H562 CONECT O28 2 C56 C57 CONECT C57 4 O28 C58 H571 H572 CONECT C58 4 C57 O29 H581 H582 CONECT O29 2 C58 C59 CONECT C59 4 O29 C60 H591 H592 CONECT C60 4 C59 O30 H601 H602 CONECT O30 2 C60 C61 CONECT C61 4 O30 C62 H611 H612 CONECT C62 4 C61 O31 H621 H622 CONECT O31 2 C62 C63 CONECT C63 4 O31 C64 H631 H632 CONECT C64 4 C63 O32 H641 H642 CONECT O32 2 C64 C65 CONECT C65 4 O32 C66 H651 H652 CONECT C66 4 C65 O33 H661 H662 CONECT O33 2 C66 C67 CONECT C67 4 O33 C68 H671 H672 CONECT C68 4 C67 O34 H681 H682 CONECT O34 2 C68 CM CONECT CM 4 O34 HCM1 HCM2 HCM3 CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM END HET 15P 244 HETSYN 15P PEG 1500 HETNAM 15P POLYETHYLENE GLYCOL (N=34) FORMUL 15P C69 H140 O35 RESIDUE 15Q 28 CONECT CAK 3 CAO CAR H1 CONECT CAO 3 CAK FAD CAM CONECT FAD 1 CAO CONECT CAM 3 CAO OAB CAG CONECT OAB 2 CAM H2 CONECT CAG 3 CAM CAI H3 CONECT CAI 3 CAG CAR H4 CONECT CAR 3 CAK CAI CAS CONECT CAS 3 CAR CAP CAJ CONECT CAP 3 CAS CL CAQ CONECT CL 1 CAP CONECT CAJ 3 CAS CAH H5 CONECT CAH 3 CAJ CAN H6 CONECT CAN 3 CAH OAC CAQ CONECT OAC 2 CAN H7 CONECT CAQ 3 CAP CAN CAF CONECT CAF 3 CAQ NAL H8 CONECT NAL 2 CAF OAA CONECT OAA 2 NAL H11 CONECT H1 1 CAK CONECT H2 1 OAB CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAH CONECT H7 1 OAC CONECT H8 1 CAF CONECT H11 1 OAA END HET 15Q 28 HETNAM 15Q 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl HETNAM 2 15Q -4,4'-diol FORMUL 15Q C13 H9 Cl1 F1 N1 O3 RESIDUE 15R 73 CONECT OAA 1 CBA CONECT CBA 3 OAA NAY CBG CONECT NAY 3 CBA CAV H29 CONECT CAV 4 NAY CBO H1 H30 CONECT CBO 4 CAV CBJ NBQ H2 CONECT CBJ 3 CBO CBG CBF CONECT CBG 3 CBA CBJ CAJ CONECT CAJ 3 CBG CAH H3 CONECT CAH 3 CAJ CAI H4 CONECT CAI 3 CAH CBF H5 CONECT CBF 3 CBJ CAI CAP CONECT CAP 4 CBF CAS H6 H7 CONECT CAS 4 CAP NBQ H8 H9 CONECT NBQ 3 CBO CAS CBC CONECT CBC 3 NBQ OAC CBN CONECT OAC 1 CBC CONECT CBN 4 CBC CAR CAQ H10 CONECT CAR 4 CBN CAU H11 H12 CONECT CAU 4 CAR NBP H13 H14 CONECT CAQ 4 CBN CAT H15 H16 CONECT CAT 4 CAQ NBP H17 H18 CONECT NBP 3 CAU CAT CBB CONECT CBB 3 NBP OAB CBH CONECT OAB 1 CBB CONECT CBH 3 CBB CAO CBE CONECT CAO 3 CBH CBD H19 CONECT CBE 3 CBH FAE CAL CONECT FAE 1 CBE CONECT CAL 3 CBE CAK H20 CONECT CAK 3 CAL CBD H21 CONECT CBD 3 CAO CAK CAW CONECT CAW 4 CBD CBI H22 H23 CONECT CBI 3 CAW NAX CBL CONECT NAX 2 CBI NAZ CONECT NAZ 3 NAX CBK H24 CONECT CBK 3 NAZ OAD CBM CONECT OAD 1 CBK CONECT CBM 3 CBK CBL CAN CONECT CBL 3 CBI CBM CAM CONECT CAM 3 CBL CAF H25 CONECT CAF 3 CAM CAG H26 CONECT CAG 3 CAF CAN H27 CONECT CAN 3 CBM CAG H28 CONECT H1 1 CAV CONECT H2 1 CBO CONECT H3 1 CAJ CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CBN CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAQ CONECT H16 1 CAQ CONECT H17 1 CAT CONECT H18 1 CAT CONECT H19 1 CAO CONECT H20 1 CAL CONECT H21 1 CAK CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 NAZ CONECT H25 1 CAM CONECT H26 1 CAF CONECT H27 1 CAG CONECT H28 1 CAN CONECT H29 1 NAY CONECT H30 1 CAV END HET 15R 73 HETNAM 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1 HETNAM 2 15R -yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9 HETNAM 3 15R a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one FORMUL 15R C33 H30 F1 N5 O4 RESIDUE 15S 64 CONECT OAC 1 CAX CONECT CAX 3 OAC NAU CBD CONECT NAU 3 CAX CAS H3 CONECT CAS 4 NAU CBG H5 H6 CONECT CBG 4 CAS CBE NBI H7 CONECT CBE 3 CBG CBD CBC CONECT CBD 3 CAX CBE CAI CONECT CAI 3 CBD CAG H8 CONECT CAG 3 CAI CAH H9 CONECT CAH 3 CAG CBC H10 CONECT CBC 3 CBE CAH CAP CONECT CAP 4 CBC CAR H11 H12 CONECT CAR 4 CAP NBI H13 H14 CONECT NBI 3 CBG CAR CAT CONECT CAT 4 NBI CAW H16 H17 CONECT CAW 3 CAT OAB N CONECT OAB 1 CAW CONECT N 3 CAW CA H18 CONECT CA 4 N CB C H19 CONECT CB 4 CA H20 H21 H22 CONECT C 3 CA O NBH CONECT O 1 C CONECT NBH 3 C CAQ CAN CONECT CAQ 4 NBH CAO H23 H24 CONECT CAO 3 CAQ CAY H25 CONECT CAN 4 NBH CAF H27 H28 CONECT CAF 4 CAN CAY H29 H30 CONECT CAY 3 CAO CAF CBB CONECT CBB 3 CAY CAL CAM CONECT CAL 3 CBB CAJ H32 CONECT CAJ 3 CAL CBA H33 CONECT CBA 3 CAJ FAE CAK CONECT FAE 1 CBA CONECT CAK 3 CBA CAM H34 CONECT CAM 3 CBB CAK H35 CONECT H3 1 NAU CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CBG CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAR CONECT H14 1 CAR CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 N CONECT H19 1 CA CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CB CONECT H23 1 CAQ CONECT H24 1 CAQ CONECT H25 1 CAO CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 CAF CONECT H30 1 CAF CONECT H32 1 CAL CONECT H33 1 CAJ CONECT H34 1 CAK CONECT H35 1 CAM END HET 15S 64 HETNAM 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)- HETNAM 2 15S yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexah HETNAM 3 15S ydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide FORMUL 15S C27 H29 F1 N4 O3 RESIDUE 15T 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 4 C22 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 2 C27 N29 CONECT N29 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H7 1 N16 END HET 15T 48 HETNAM 15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrol HETNAM 2 15T o[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile FORMUL 15T C19 H23 N5 O1 RESIDUE 15U 71 CONECT S 4 O1 O2 C8 N1 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H2 CONECT C2 4 C1 C3 C10 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H9 H10 H11 CONECT N 3 C1 C9 H12 CONECT N1 3 S CA H13 CONECT CA 4 N1 C CB H14 CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 4 CB CD H17 H18 CONECT CD 4 CG NE H19 H20 CONECT NE 3 CD CZ H21 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H22 H23 CONECT NH2 2 CZ H24 CONECT N2 3 C C11 C51 CONECT C11 4 N2 C21 C61 H26 CONECT C21 4 C11 C31 H27 H28 CONECT C31 4 C21 C41 C71 H29 CONECT C41 4 C31 C51 H30 H31 CONECT C51 4 N2 C41 H32 H33 CONECT C61 3 C11 O11 O21 CONECT O11 1 C61 CONECT O21 2 C61 H34 CONECT C71 4 C31 H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT H13 1 N1 CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CG CONECT H18 1 CG CONECT H19 1 CD CONECT H20 1 CD CONECT H21 1 NE CONECT H22 1 NH1 CONECT H23 1 NH1 CONECT H24 1 NH2 CONECT H26 1 C11 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C31 CONECT H30 1 C41 CONECT H31 1 C41 CONECT H32 1 C51 CONECT H33 1 C51 CONECT H34 1 O21 CONECT H35 1 C71 CONECT H36 1 C71 CONECT H37 1 C71 END HET 15U 71 HETSYN 15U S-argatroban HETNAM 15U (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrah HETNAM 2 15U ydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carb HETNAM 3 15U oxylic acid FORMUL 15U C23 H36 N6 O5 S1 RESIDUE 15V 38 CONECT C4 3 N2 C1 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C6 C7 C3 CONECT C6 3 C5 N3 H3 CONECT C11 3 C13 C17 N5 CONECT C7 3 C5 N6 O1 CONECT C8 3 C9 C12 N4 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N5 N6 CONECT C12 4 C8 H5 H6 H7 CONECT C13 3 C14 C11 H8 CONECT N1 2 C3 C2 CONECT N2 3 C4 C3 N3 CONECT C3 3 C5 N1 N2 CONECT N3 2 C6 N2 CONECT CL1 1 C16 CONECT C16 3 CL1 C15 C17 CONECT C15 3 C14 C16 H9 CONECT C17 3 C11 C16 H10 CONECT N5 3 C11 C10 N4 CONECT N4 2 C8 N5 CONECT N6 3 C7 C10 H11 CONECT O1 1 C7 CONECT C2 3 N1 C1 H12 CONECT C1 3 C4 C2 H13 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N6 CONECT H12 1 C2 CONECT H13 1 C1 END HET 15V 38 HETNAM 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo HETNAM 2 15V [1,5-a]pyrimidine-3-carboxamide FORMUL 15V C17 H13 Cl1 N6 O1 RESIDUE 15W 32 CONECT CAS 4 OAR H1 H2 H3 CONECT OAR 2 CAS CAP CONECT CAP 3 OAR CAO CAL CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAL 3 CAP CAM H6 CONECT CAM 3 CAL CAK H7 CONECT CAK 3 CAN CAM CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB H8 CONECT CAB 3 CAA OAT CAC CONECT OAT 2 CAB H9 CONECT CAC 3 CAB CAD H10 CONECT CAD 3 CAC CAE H11 CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG H12 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAL CONECT H7 1 CAM CONECT H8 1 CAA CONECT H9 1 OAT CONECT H10 1 CAC CONECT H11 1 CAD CONECT H12 1 CAH END HET 15W 32 HETSYN 15W 7-hydroxy-4'-methoxyflavone HETNAM 15W 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one FORMUL 15W C16 H12 O4 RESIDUE 15X 47 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N47 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 C26 CONECT C15 3 C14 C16 F59 CONECT C16 3 C1 C15 C17 CONECT C17 3 C16 C18 O43 CONECT C18 3 C13 C17 H18 CONECT C26 4 C14 C28 H26 H26A CONECT C28 3 C26 C30 C34 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 N51 CONECT C33 3 C32 C34 H33 CONECT C34 3 C28 C33 H34 CONECT C43 4 O43 H43 H43A H43B CONECT O43 2 C17 C43 CONECT N47 3 C3 O49 O51 CONECT O49 1 N47 CONECT N51 3 C32 C53 HN51 CONECT O51 1 N47 CONECT C53 3 N51 N55 O57 CONECT N55 3 C53 HN55 HN5A CONECT O57 1 C53 CONECT F59 1 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN51 1 N51 CONECT HN55 1 N55 CONECT HN5A 1 N55 END HET 15X 47 HETNAM 15X 1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl] HETNAM 2 15X phenyl}urea FORMUL 15X C21 H18 F1 N3 O4 RESIDUE 15Y 28 CONECT S 4 O1 O2 C8 O3 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H2 CONECT C2 4 C1 C3 C10 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H9 H10 H11 CONECT N 3 C1 C9 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT O3 2 S HXT CONECT HXT 1 O3 END HET 15Y 28 HETNAM 15Y (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic ac HETNAM 2 15Y id FORMUL 15Y C10 H13 N1 O3 S1 RESIDUE 15Z 30 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAT CAP CONECT OAT 2 CAL H2 CONECT CAP 3 CAL OAS CAO CONECT OAS 2 CAP H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAJ CONECT CAJ 3 CAK OAG CAI CONECT OAG 2 CAJ CAF CONECT CAF 3 OAG CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA OAR CAC CONECT OAR 2 CAB H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAH CONECT CAH 3 CAE OAQ CAI CONECT OAQ 1 CAH CONECT CAI 3 CAJ CAH H10 CONECT H1 1 CAM CONECT H2 1 OAT CONECT H3 1 OAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 OAR CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAI END HET 15Z 30 HETSYN 15Z 7,3',4'-Trihydroxyflavone HETNAM 15Z 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one FORMUL 15Z C15 H10 O5 RESIDUE 160 59 CONECT O35 1 C18 CONECT C18 3 O35 C19 N17 CONECT C19 3 C18 S20 C23 CONECT S20 2 C19 C21 CONECT C21 3 S20 S24 C22 CONECT S24 4 C21 O33 O34 C25 CONECT O33 1 S24 CONECT O34 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 S14 H151 H152 CONECT S14 2 C15 S13 CONECT S13 2 S14 C12 CONECT C12 4 S13 C8 H121 H122 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S5 CONECT S5 4 C6 O27 O28 N4 CONECT O27 1 S5 CONECT O28 1 S5 CONECT N4 3 S5 C3 H4 CONECT C3 4 N4 C2 C29 H3 CONECT C2 3 C3 O26 C1 CONECT O26 1 C2 CONECT C1 4 C2 H11A H12 H13 CONECT C29 4 C3 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET 160 59 HETNAM 160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO HETNAM 2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P HETNAM 3 160 ENTANOIC ACID FORMUL 160 C20 H24 N2 O8 S5 RESIDUE 161 52 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 O24 C3 CONECT O24 1 C2 CONECT C3 4 C2 C25 N4 H3 CONECT C25 4 C3 C26 H251 H252 CONECT C26 3 C25 O28 O27 CONECT O28 2 C26 H28 CONECT O27 1 C26 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O29 C6 CONECT O29 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C12 CONECT C12 4 C9 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O30 O31 C15 CONECT O30 1 S14 CONECT O31 1 S14 CONECT C15 3 S14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O23 C17 CONECT O23 2 C18 H23 CONECT C17 3 C16 C18 C21 CONECT C21 3 C17 O32 O22 CONECT O32 2 C21 H32 CONECT O22 1 C21 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H32 1 O32 END HET 161 52 HETNAM 161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF HETNAM 2 161 AMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 161 C20 H20 N2 O9 S1 RESIDUE 162 65 CONECT C12 3 O1 C13 N4 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT O 1 C7 CONECT C7 3 O C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C12 C8 C11 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C7 C6 HN3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 END HET 162 65 HETNAM 162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)- HETNAM 2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 162 AMINO)-ACETIC ACID FORMUL 162 C23 H32 N6 O4 RESIDUE 163 65 CONECT C12 3 O1 C13 N4 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT O 1 C7 CONECT C7 3 O C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C12 C8 C11 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C7 C6 HN3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 END HET 163 65 HETNAM 163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)- HETNAM 2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 163 AMINO)-ACETIC ACID FORMUL 163 C23 H32 N6 O4 RESIDUE 164 29 CONECT O1 1 C7 CONECT C7 3 O1 O2 C2 CONECT O2 2 C7 HO2 CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C4 O9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O9 2 C3 HO9 CONECT C1 3 C2 C6 C8 CONECT C8 3 C1 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 O4 CONECT O5 2 C11 HO5 CONECT O4 1 C11 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET 164 29 HETNAM 164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA HETNAM 2 164 RBOXYLIC ACID FORMUL 164 C11 H12 O6 RESIDUE 165 74 CONECT C7 4 S8 C5 H71 H72 CONECT S8 4 C7 O36 O37 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT O36 1 S8 CONECT O37 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 3 C10 O38 N19 CONECT O38 1 C18 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C17 4 C12 C16 H171 H172 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N19 3 C18 C23 C20 CONECT C23 4 N19 C24 C22 H23 CONECT C24 3 C23 O39 N25 CONECT O39 1 C24 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 N19 C21 H201 H202 CONECT N25 3 C24 C26 H25 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H151 1 C15 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 END HET 165 74 HETNAM 165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE HETNAM 2 165 NZOTHIAZOL-6-YL)PROLINAMIDE FORMUL 165 C28 H35 N5 O4 S2 RESIDUE 166 54 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8A CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C11 C38 H39 CONECT C43 3 C37 C44 C8 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C6 H45 CONECT C6 3 C45 C7 O54 CONECT C7 3 C6 C8 H7 CONECT C8 3 C43 C7 H8 CONECT O54 2 C6 H54 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8A 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H54 1 O54 CONECT H16 1 C16 END HET 166 54 HETSYN 166 GR166081 HETNAM 166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN HETNAM 2 166 -1-YL]-HEXANOIC ACID FORMUL 166 C22 H26 N2 O4 RESIDUE 167 57 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8 CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C11 C38 H39 CONECT C43 3 C38 C44 C6 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C24 O54 CONECT C24 3 C45 C25 H24 CONECT C25 3 C24 C6 H25 CONECT C6 3 C43 C25 H6 CONECT C53 4 O54 H533 H532 H531 CONECT O54 2 C45 C53 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H16 1 C16 END HET 167 57 HETSYN 167 GR167088 HETNAM 167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN HETNAM 2 167 -1-YL]-HEXANOIC ACID FORMUL 167 C23 H28 N2 O4 RESIDUE 168 59 CONECT C2 4 C1 H21 H22 H23 CONECT C1 3 C2 O1 OP1 CONECT O1 1 C1 CONECT OP1 2 C1 CP2 CONECT CP2 4 OP1 CP3 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HPA0 CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT3 CT4 CT5 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HPA0 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET 168 59 HETNAM 168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID FORMUL 168 C18 H32 N2 O7 RESIDUE 169 63 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 C4 N7 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT N1 3 C5 C7 C18 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 O1 N2 N3 CONECT O1 1 C9 CONECT N2 3 C6 C8 C9 CONECT C10 4 C11 C12 C13 H10 CONECT C11 3 C10 O2 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 4 C10 N3 C17 H12 CONECT O2 1 C11 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 HN4 CONECT C16 3 N4 N5 N6 CONECT N5 3 C16 HN51 HN55 CONECT N6 2 C16 HN6 CONECT C17 3 C12 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT C18 3 N1 O5 N7 CONECT O5 1 C18 CONECT N7 3 C2 C18 HN7 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN55 1 N5 CONECT HN6 1 N6 CONECT HO3 1 O3 CONECT HN7 1 N7 END HET 169 63 HETNAM 169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU HETNAM 2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID FORMUL 169 C18 H33 N7 O5 RESIDUE 16A 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 4 C16 C17 C18 C19 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 N1 H181 H182 H183 CONECT C19 4 N1 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 16A 62 HETNAM 16A CETYL-TRIMETHYL-AMMONIUM FORMUL 16A C19 H42 N1 1+ RESIDUE 16B 36 CONECT OAA 1 PAE CONECT PAE 4 OAA OAD OAF O5' CONECT OAD 2 PAE H1 CONECT OAF 2 PAE H2 CONECT O5' 2 PAE C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAM H10 CONECT NAM 3 C1' CAL CAN CONECT CAL 3 NAM OAK NAG CONECT OAK 1 CAL CONECT NAG 2 CAL CAH CONECT CAN 3 NAM CAI H11 CONECT CAI 3 CAN CAH H12 CONECT CAH 3 NAG CAI NAB CONECT NAB 3 CAH OAC H13 CONECT OAC 2 NAB H14 CONECT H1 1 OAD CONECT H2 1 OAF CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 CAN CONECT H12 1 CAI CONECT H13 1 NAB CONECT H14 1 OAC END HET 16B 36 HETNAM 16B N-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL 16B C9 H14 N3 O9 P1 RESIDUE 16C 105 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 16C 105 HETSYN 16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R HETSYN 2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E) HETSYN 3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE FORMUL 16C C34 H67 N1 O3 RESIDUE 16D 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT N2 3 C6 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 16D 24 HETSYN 16D 1,6-DIAMINOHEXANE HETNAM 16D HEXANE-1,6-DIAMINE FORMUL 16D C6 H16 N2 RESIDUE 16E 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C12 CONECT N03 3 C02 C04 H03 CONECT C04 4 N03 C05 C09 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 O08 OXT CONECT O08 1 C07 CONECT C09 3 C04 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H11 CONECT C12 4 C02 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT OXT 2 C07 HXT CONECT H03 1 N03 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HXT 1 OXT CONECT H11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 END HET 16E 66 HETNAM 16E N-(16-Carboxyhexadecanoyl)-L-glutamic acid FORMUL 16E C21 H37 N1 O7 RESIDUE 16F 43 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 2 C11 HO7 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 16F 43 HETSYN 16F 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 16F icarbazone HETNAM 16F N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 16F onothioyl)-beta-D-glucopyranosylamine FORMUL 16F C14 H19 N3 O6 S1 RESIDUE 16G 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O7 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET 16G 35 HETNAM 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE FORMUL 16G C8 H16 N1 O9 P1 RESIDUE 16H 75 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 16H 75 HETNAM 16H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]h HETNAM 2 16H exadecanamide FORMUL 16H C26 H45 N1 O3 RESIDUE 16I 38 CONECT O 1 C4 CONECT C4 3 O C3 N CONECT C3 3 C4 C1 S CONECT C1 3 C3 C H1 CONECT C 3 C1 C19 HA CONECT N 3 C4 C5 H CONECT C5 3 N C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT C19 3 C S H19 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT S 2 C3 C19 CONECT H 1 N CONECT H1 1 C1 CONECT HA 1 C CONECT H19 1 C19 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET 16I 38 HETNAM 16I N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE HETNAM 2 16I -2-CARBOXAMIDE FORMUL 16I C19 H13 N3 O2 S1 RESIDUE 16J 41 CONECT CAI 4 CAG NAS H1 H2 CONECT CAG 4 CAI OAO H3 H4 CONECT OAO 2 CAG CAH CONECT CAH 4 OAO CAJ H5 H6 CONECT CAJ 4 CAH NAS H7 H8 CONECT NAS 3 CAI CAJ CAP CONECT CAP 3 NAS OAA NAT CONECT OAA 1 CAP CONECT NAT 3 CAP CAL CAK CONECT CAL 4 NAT CAN H9 H10 CONECT CAN 4 CAL NAU H11 H12 CONECT CAK 4 NAT CAM H13 H14 CONECT CAM 4 CAK NAU H15 H16 CONECT NAU 3 CAN CAM CAR CONECT CAR 3 NAU CAE CAF CONECT CAE 3 CAR CAC H17 CONECT CAC 3 CAE CAQ H18 CONECT CAQ 3 CAC CLA CAD CONECT CLA 1 CAQ CONECT CAD 3 CAQ CAF H19 CONECT CAF 3 CAR CAD H20 CONECT H1 1 CAI CONECT H2 1 CAI CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAE CONECT H18 1 CAC CONECT H19 1 CAD CONECT H20 1 CAF END HET 16J 41 HETNAM 16J [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)metha HETNAM 2 16J none FORMUL 16J C15 H20 Cl1 N3 O2 RESIDUE 16K 36 CONECT S 2 C1 C13 CONECT C1 3 S C2 C12 CONECT N1 2 C2 C3 CONECT O1 1 N4 CONECT C2 3 C1 N1 C5 CONECT N2 2 C3 C4 CONECT O2 1 N4 CONECT C3 3 N1 N2 N3 CONECT N3 3 C3 C6 HN3 CONECT C4 3 N2 C5 H4 CONECT N4 3 O1 O2 C8 CONECT C5 3 C2 C4 H5 CONECT N5 2 C12 C13 CONECT C6 3 N3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C1 N5 C15 CONECT C13 3 S N5 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 16K 36 HETNAM 16K 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyri HETNAM 2 16K midin-2-amine FORMUL 16K C15 H13 N5 O2 S1 RESIDUE 16L 41 CONECT CAB 4 CAQ H1 H2 H3 CONECT CAQ 3 CAB CAL CAV CONECT CAL 3 CAQ CAT H4 CONECT CAV 3 CAQ OAE CAR CONECT OAE 2 CAV H5 CONECT CAR 3 CAV CAC CAM CONECT CAC 4 CAR H6 H7 H8 CONECT CAM 3 CAR CAT H9 CONECT CAT 3 CAL CAM CAH CONECT CAH 3 CAT CAG H10 CONECT CAG 3 CAH CAS H11 CONECT CAS 3 CAG CAN CAJ CONECT CAN 3 CAS CAU H12 CONECT CAJ 3 CAS CAI H13 CONECT CAI 3 CAJ CAK H14 CONECT CAK 3 CAI CAU H15 CONECT CAU 3 CAN CAK NAO CONECT NAO 3 CAU CAP H16 CONECT CAP 3 NAO OAD CAF CONECT OAD 1 CAP CONECT CAF 3 CAP CAA H17 CONECT CAA 3 CAF H19 H20 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 OAE CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAM CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAN CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 NAO CONECT H17 1 CAF CONECT H19 1 CAA CONECT H20 1 CAA END HET 16L 41 HETNAM 16L N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 16L l}prop-2-enamide FORMUL 16L C19 H19 N1 O2 RESIDUE 16M 19 CONECT C9 4 C8 H1 H2 H3 CONECT C8 4 C9 S7 H4 H5 CONECT S7 2 C8 C4 CONECT C4 3 S7 C3 C5 CONECT C3 3 C4 C2 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C6 C2 H9 CONECT C2 3 C3 C1 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C1 CONECT H10 1 C2 END HET 16M 19 HETSYN 16M "ethy lphenyl sulfide" HETNAM 16M (ethylsulfanyl)benzene FORMUL 16M C8 H10 S1 RESIDUE 16N 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C5 3 C6 C9 C4 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C4 CONECT H10 1 C3 END HET 16N 19 HETSYN 16N indan HETNAM 16N 2,3-dihydro-1H-indene FORMUL 16N C9 H10 RESIDUE 16O 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT BR1 1 C12 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 BR1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 16O 42 HETSYN 16O 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 16O arbazone HETNAM 16O N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbon HETNAM 2 16O othioyl)-beta-D-glucopyranosylamine FORMUL 16O C14 H18 Br1 N3 O5 S1 RESIDUE 16P 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H51 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 16P 50 HETNAM 16P 3,6,9,12,15,18-HEXAOXAICOSANE FORMUL 16P C14 H30 O6 RESIDUE 16Q 19 CONECT C9 4 C8 H1 H2 H3 CONECT C8 4 C9 O7 H4 H5 CONECT O7 2 C8 C1 CONECT C1 3 O7 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 3 C1 C5 H7 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C4 CONECT H10 1 C3 END HET 16Q 19 HETNAM 16Q ethoxybenzene FORMUL 16Q C8 H10 O1 RESIDUE 16R 16 CONECT C8 4 S7 H1 H2 H3 CONECT S7 2 C8 C4 CONECT C4 3 S7 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C3 C1 H8 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C2 END HET 16R 16 HETNAM 16R (methylsulfanyl)benzene FORMUL 16R C7 H8 S1 RESIDUE 16S 29 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAR CAP CONECT OAR 2 CAL H2 CONECT CAP 3 CAL OAS CAO CONECT OAS 2 CAP H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAJ CONECT CAJ 3 CAK OAG CAI CONECT OAG 2 CAJ CAF CONECT CAF 3 OAG CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA CAC H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAH CONECT CAH 3 CAE OAQ CAI CONECT OAQ 1 CAH CONECT CAI 3 CAJ CAH H10 CONECT H1 1 CAM CONECT H2 1 OAR CONECT H3 1 OAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAI END HET 16S 29 HETSYN 16S 3',4'-Dihydroxyflavone HETNAM 16S 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one FORMUL 16S C15 H10 O4 RESIDUE 16T 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 H5 CONECT C8 3 C2 N7 O9 CONECT O9 1 C8 CONECT C10 4 N4 C11 C15 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 C15 S16 CONECT C15 4 C10 N14 H13 H14 CONECT S16 4 N14 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C24 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C23 O33 CONECT C23 3 C22 C24 O25 CONECT C24 3 C19 C23 H17 CONECT O25 2 C23 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C29 C31 CL1 CONECT C31 3 C26 C30 H21 CONECT CL1 1 C30 CONECT O33 2 C22 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C31 CONECT H22 1 O33 END HET 16T 55 HETNAM 16T 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfony HETNAM 2 16T l}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione FORMUL 16T C22 H22 Cl1 N3 O6 S1 RESIDUE 16U 48 CONECT C15 4 C10 C14 H15 H15A CONECT C10 4 C15 C11 H10 H10A CONECT C11 4 C10 C12 C18 H11 CONECT C12 4 C11 H12 H12A H12B CONECT C18 4 C11 H18 H18A H18B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 16U 48 HETNAM 16U N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide FORMUL 16U C18 H25 Cl1 N2 O2 RESIDUE 16V 38 CONECT OAC 1 CAO CONECT CAO 3 OAC OAD CAS CONECT OAD 2 CAO H1 CONECT CAS 3 CAO CAH CAG CONECT CAH 3 CAS CAT H2 CONECT CAG 3 CAS CAF H3 CONECT CAF 3 CAG CAR H4 CONECT CAR 3 CAF FAE CAT CONECT FAE 1 CAR CONECT CAT 3 CAH CAR OAN CONECT OAN 2 CAT CAJ CONECT CAJ 4 OAN CAI H5 H6 CONECT CAI 4 CAJ CAK H7 H8 CONECT CAK 4 CAI CAU H9 H10 CONECT CAU 3 CAK CAP CAQ CONECT CAP 3 CAU CAA NAL CONECT CAA 4 CAP H11 H12 H13 CONECT NAL 3 CAP NAM H14 CONECT NAM 2 NAL CAQ CONECT CAQ 3 CAU NAM CAB CONECT CAB 4 CAQ H15 H16 H17 CONECT H1 1 OAD CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 NAL CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB END HET 16V 38 HETNAM 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoroben HETNAM 2 16V zoic acid FORMUL 16V C15 H17 F1 N2 O3 RESIDUE 16W 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H2 CONECT C7 3 N2 N4 H3 CONECT C8 3 C9 N2 N5 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 N4 N3 CONECT C11 3 C9 C12 N1 CONECT C12 4 C11 O2 H4 H5 CONECT C13 4 O1 C17 H6 H7 CONECT C14 4 C15 O1 H8 H9 CONECT C15 4 C14 C16 H10 H11 CONECT C16 4 C15 N5 C17 H12 CONECT N2 2 C7 C8 CONECT N4 2 C7 C10 CONECT N5 3 C8 C16 N1 CONECT N1 2 C11 N5 CONECT N3 3 C10 H13 H14 CONECT O2 2 C2 C12 CONECT O1 2 C13 C14 CONECT C17 4 C13 C16 H15 H16 CONECT C4 3 C3 C5 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 C1 C5 CL1 CONECT CL1 1 C6 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 N3 CONECT H14 1 N3 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C4 CONECT H18 1 C5 END HET 16W 43 HETNAM 16W 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl HETNAM 2 16W )-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 16W C17 H18 Cl1 N5 O2 RESIDUE 16X 35 CONECT N7A 3 C3A H7A1 H7A2 CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C3A C5A CONECT C5A 3 C1A S4A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C1B H7 CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B N7B C4B CONECT N7B 3 C3B O8B O9B CONECT O8B 2 N7B O9B CONECT O9B 2 N7B O8B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B H5B CONECT H7A1 1 N7A CONECT H7A2 1 N7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H4B 1 C4B END HET 16X 35 HETNAM 16X 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin HETNAM 2 16X -3-ylphenyl)pyrimidin-2-amine FORMUL 16X C14 H12 N6 O2 S1 RESIDUE 16Y 51 CONECT O19 1 C17 CONECT C17 3 O19 O18 C16 CONECT O18 2 C17 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H31 CONECT C13 4 C14 C12 H7 H32 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 C1 H12 H13 CONECT C1 4 C10 C2 H14 H15 CONECT C2 4 C1 C3 H16 H17 CONECT C3 4 C2 C4 H18 H19 CONECT C4 4 C3 C5 H20 H21 CONECT C5 4 C4 C6 H22 H23 CONECT C6 4 C5 C7 H24 H25 CONECT C7 4 C6 C8 H26 H27 CONECT C8 4 C7 O9 H28 H29 CONECT O9 2 C8 H30 CONECT H1 1 O18 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 O9 CONECT H31 1 C14 CONECT H32 1 C13 END HET 16Y 51 HETNAM 16Y 16-hydroxyhexadecanoic acid FORMUL 16Y C16 H32 O3 RESIDUE 16Z 36 CONECT CAQ 4 OAP H1 H2 H3 CONECT OAP 2 CAQ CAM CONECT CAM 3 OAP CAN CAL CONECT CAN 3 CAM CAO H4 CONECT CAO 3 CAN CAJ H5 CONECT CAL 3 CAM CAK H6 CONECT CAK 3 CAL CAJ H7 CONECT CAJ 3 CAO CAK CAE CONECT CAE 4 CAJ CAG NAH H8 CONECT CAG 4 CAE OAD CAA H9 CONECT OAD 2 CAG H10 CONECT CAA 4 CAG OAC CAF H11 CONECT OAC 2 CAA H12 CONECT CAF 4 CAA CAB NAH H13 CONECT CAB 4 CAF H14 H15 H16 CONECT NAH 3 CAE CAF CAI CONECT CAI 4 NAH H18 H19 H20 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAL CONECT H7 1 CAK CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 OAD CONECT H11 1 CAA CONECT H12 1 OAC CONECT H13 1 CAF CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H18 1 CAI CONECT H19 1 CAI CONECT H20 1 CAI END HET 16Z 36 HETSYN 16Z 4-epi-(+)-Codonopsinine HETNAM 16Z (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidi HETNAM 2 16Z ne-3,4-diol FORMUL 16Z C13 H19 N1 O3 RESIDUE 170 54 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 HN1 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C47 H45 CONECT C50 3 C40 C47 N11 CONECT C47 3 C45 C50 H47 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT N14 2 N13 C46 CONECT N13 2 N14 N12 CONECT N12 2 N13 N11 CONECT N11 3 C50 N12 C46 CONECT C46 3 N14 N11 H46 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H46 1 C46 END HET 170 54 HETNAM 170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET HETNAM 2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET HETNAM 3 170 RAZOL-1-YL)BENZYL]ACETAMIDE FORMUL 170 C21 H17 Cl2 F2 N9 O3 RESIDUE 171 24 CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' N CONECT C6' 3 C1' C5' H6' CONECT N 3 C1' C1 HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O3 CONECT H5' 1 C5' CONECT H4' 1 C4' END HET 171 24 HETNAM 171 2-PHENYLAMINO-ETHANESULFONIC ACID FORMUL 171 C8 H11 N1 O3 S1 RESIDUE 172 18 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 N14 CONECT N12 3 C4 C11 H12 CONECT N14 3 C11 H141 H142 CONECT O17 2 C1 H17 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H17 1 O17 END HET 172 18 HETNAM 172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE FORMUL 172 C7 H7 N3 O1 RESIDUE 173 17 CONECT O1B 2 C1 HOX CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 3 C1 O2 C1G CONECT O2 1 C2 CONECT C1G 3 C2 C2D C1D CONECT C2D 3 C1G C2E H2D CONECT C2E 3 C2D C3 H2E CONECT C3 3 C2E C1E H3 CONECT C1E 3 C3 C1D H1E CONECT C1D 3 C1G C1E H1D CONECT HOX 1 O1B CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H3 1 C3 CONECT H1E 1 C1E CONECT H1D 1 C1D END HET 173 17 HETSYN 173 OXO(PHENYL)ACETIC ACID HETNAM 173 BENZOYL-FORMIC ACID FORMUL 173 C8 H6 O3 RESIDUE 174 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 174 15 HETNAM 174 4-CHLORO-BENZOIC ACID FORMUL 174 C7 H5 Cl1 O2 RESIDUE 175 31 CONECT N 3 C0 H H2 CONECT C0 4 N C2 CB HC0 CONECT C2 4 C0 N2 N0 HC2 CONECT CB 4 C0 HB1 HB2 HB3 CONECT N2 3 C2 C3 HN2A CONECT C3 4 N2 C5 C4 H3 CONECT C5 3 C3 O6 N0 CONECT O6 1 C5 CONECT C4 4 C3 N5 H41 H42 CONECT N0 3 C2 C5 CA CONECT CA 4 N0 C HA1 HA2 CONECT N5 3 C4 HN51 HN52 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC0 1 C0 CONECT HC2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HXT 1 OXT END HET 175 31 HETNAM 175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON FORMUL 175 C8 H16 N4 O3 RESIDUE 176 61 CONECT CD1 3 CE1 CG1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CD2 HE2 CONECT CD2 3 CE2 CG1 HD2 CONECT CG1 3 CD1 CD2 CB0 CONECT CB0 4 CG1 CA0 CG2 HB0 CONECT CA0 4 CB0 C0 N0 HA0 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N0 3 CA0 HN01 HN02 CONECT CG2 3 CB0 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE3 CE4 HZ2 CONECT CE4 3 CZ2 CD4 HE4 CONECT CD4 3 CG2 CE4 HD4 CONECT N 3 C0 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O N' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1A HD2A CONECT N' 3 C CA' HN' CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB0 1 CB0 CONECT HA0 1 CA0 CONECT HN01 1 N0 CONECT HN02 1 N0 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB END HET 176 61 HETNAM 176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX HETNAM 2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE FORMUL 176 C27 H27 Cl2 N3 O2 RESIDUE 177 68 CONECT N0 3 CA0 H01 H02 CONECT CA0 4 N0 CB0 C0 HA0 CONECT CB0 4 CA0 CG1 CG2 HB0 CONECT CG1 4 CB0 CD1 HG11 HG12 CONECT CD1 4 CG1 CE0 HD11 HD12 CONECT CE0 4 CD1 CD2 HE01 HE02 CONECT CD2 4 CE0 CG2 HD21 HD22 CONECT CG2 4 CB0 CD2 HG21 HG22 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N 3 C0 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O N' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT N' 3 C CA' H' CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH N2 CONECT OH 1 CH CONECT N2 3 CH CM HN2 CONECT CM 4 N2 CN HM1 HM2 CONECT CN 4 CM HN1 HN2A HN3 CONECT H01 1 N0 CONECT H02 1 N0 CONECT HA0 1 CA0 CONECT HG11 1 CG1 CONECT HD11 1 CD1 CONECT HE01 1 CE0 CONECT HD21 1 CD2 CONECT HG21 1 CG2 CONECT HB0 1 CB0 CONECT HG12 1 CG1 CONECT HG22 1 CG2 CONECT HD12 1 CD1 CONECT HD22 1 CD2 CONECT HE02 1 CE0 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2A 1 CN CONECT HN3 1 CN END HET 177 68 HETNAM 177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI HETNAM 2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE FORMUL 177 C24 H35 Cl1 N4 O4 RESIDUE 178 43 CONECT O 2 C1 HO CONECT C1 3 O C2 C6 CONECT C2 3 C1 C2A C3 CONECT C2A 4 C2 C2B C2G H2A CONECT C2B 4 C2A H2B1 H2B2 H2B3 CONECT C2G 4 C2A H2G1 H2G2 H2G3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C4' CONECT O' 2 C1' HO' CONECT C1' 3 O' C2' C6' CONECT C2' 3 C1' C2X C3' CONECT C2X 4 C2' C2Y C2Z H2X CONECT C2Y 4 C2X H2Y1 H2Y2 H2Y3 CONECT C2Z 4 C2X H2Z1 H2Z2 H2Z3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 S C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO 1 O CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2G3 1 C2G CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO' 1 O' CONECT H2X 1 C2X CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H2Y3 1 C2Y CONECT H2Z1 1 C2Z CONECT H2Z2 1 C2Z CONECT H2Z3 1 C2Z CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 178 43 HETNAM 178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL FORMUL 178 C18 H22 O2 S1 RESIDUE 179 47 CONECT C18 3 C17 C9 H18 CONECT C17 3 C18 C16 C12 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 179 47 HETNAM 179 N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyran HETNAM 2 179 osylamine FORMUL 179 C18 H20 N2 O7 RESIDUE 17A 67 CONECT C41 3 C42 C40 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C41 C45 C37 CONECT C37 3 C40 C38 C36 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C39 C35 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 17A 67 HETNAM 17A (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENY HETNAM 2 17A L-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORY HETNAM 3 17A L]PROPANOIC ACID FORMUL 17A C26 H31 N2 O6 P1 S1 RESIDUE 17B 38 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT N5 3 C5 C1 H1N3 CONECT O6 2 C6 H6 CONECT N1 3 C7 H1N1 H1N2 CONECT C7 4 C8 N1 H7C1 H7C2 CONECT C10 4 C9 N2 H101 H102 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT N2 2 C10 C1 CONECT C1 3 C2 N5 N2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1N3 1 N5 END HET 17B 38 HETNAM 17B (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymeth HETNAM 2 17B yl)piperidine-3,4,5-triol FORMUL 17B C10 H21 N3 O4 RESIDUE 17C 30 CONECT OAA 2 CAN HOAA CONECT OAB 2 CAO HOAB CONECT OAC 1 CAN CONECT OAD 1 CAO CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAE CAP HAI CONECT CAJ 3 CAF CAQ HAJ CONECT CAK 3 CAG CAR HAK CONECT CAL 3 CAH CAS HAL CONECT NAM 3 CAP CAQ HNAM CONECT CAN 3 OAA OAC CAR CONECT CAO 3 OAB OAD CAS CONECT CAP 3 CAI NAM CAR CONECT CAQ 3 CAJ NAM CAS CONECT CAR 3 CAK CAN CAP CONECT CAS 3 CAL CAO CAQ CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAM 1 NAM END HET 17C 30 HETNAM 17C 2,2'-iminodibenzoic acid FORMUL 17C C14 H11 N1 O4 RESIDUE 17D 28 CONECT OAA 1 CAM CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAG CAJ HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAO HAJ CONECT CAK 3 CAG CAP HAK CONECT CAL 4 CAN CAO HAL HALA CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAH CAI CAL CONECT CAO 3 CAJ CAL CAP CONECT CAP 3 CAK CAM CAO CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET 17D 28 HETNAM 17D 2-benzylbenzoic acid FORMUL 17D C14 H12 O2 RESIDUE 17F 132 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT C2 4 C1 N1 C3 H2 CONECT O2 2 P1 HO2 CONECT C3 3 C2 O4 O5 CONECT O3 2 C1 P1 CONECT C4 4 C5 O6 H4 H4A CONECT O4 1 C3 CONECT C5 4 C4 C6 O9 H5 CONECT O5 2 C3 HO5 CONECT C6 4 C5 O7 H6 H6A CONECT O6 2 P1 C4 CONECT C7 3 O7 C8 O8 CONECT O7 2 C6 C7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 1 C7 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C5 C17 CONECT C10 4 C9 C11 H10 H10A CONECT O10 1 C17 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C1X H12 H12A CONECT C17 3 O9 O10 C18 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C1Y H20 H20A CONECT C1X 4 C12 C2X H29 H30 CONECT C1Y 4 C20 C1Z H31 H32 CONECT C1Z 4 C1Y C31 H33 H34 CONECT C2X 4 C1X C21 H35 H36 CONECT C21 3 C2X C22 H37 CONECT C22 3 C21 C23 H38 CONECT C23 4 C22 C24 H39 H40 CONECT C24 4 C23 C25 H41 H42 CONECT C25 4 C24 C26 H43 H44 CONECT C26 4 C25 C27 H45 H46 CONECT C27 4 C26 C28 H47 H48 CONECT C28 4 C27 C29 H49 H50 CONECT C29 4 C28 C30 H51 H52 CONECT C30 4 C29 H53 H54 H55 CONECT C31 4 C1Z C32 H56 H57 CONECT C32 4 C31 C33 H58 H59 CONECT C33 3 C32 C34 H60 CONECT C34 3 C33 C35 H61 CONECT C35 4 C34 C36 H62 H63 CONECT C36 4 C35 C37 H64 H65 CONECT C37 4 C36 C38 H66 H67 CONECT C38 4 C37 C39 H68 H69 CONECT C39 4 C38 C40 H70 H71 CONECT C40 4 C39 C41 H72 H73 CONECT C41 4 C40 C42 H74 H75 CONECT C42 4 C41 H76 H77 H78 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 xxCONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H29 1 C1X CONECT H30 1 C1X CONECT H31 1 C1Y CONECT H32 1 C1Y CONECT H33 1 C1Z CONECT H34 1 C1Z CONECT H35 1 C2X CONECT H36 1 C2X CONECT H37 1 C21 CONECT H38 1 C22 CONECT H39 1 C23 CONECT H40 1 C23 CONECT H41 1 C24 CONECT H42 1 C24 CONECT H43 1 C25 CONECT H44 1 C25 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C30 CONECT H55 1 C30 CONECT H56 1 C31 CONECT H57 1 C31 CONECT H58 1 C32 CONECT H59 1 C32 CONECT H60 1 C33 CONECT H61 1 C34 CONECT H62 1 C35 CONECT H63 1 C35 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C37 CONECT H67 1 C37 CONECT H68 1 C38 CONECT H69 1 C38 CONECT H70 1 C39 CONECT H71 1 C39 CONECT H72 1 C40 CONECT H73 1 C40 CONECT H74 1 C41 CONECT H75 1 C41 CONECT H76 1 C42 CONECT H77 1 C42 CONECT H78 1 C42 END HET 17F 132 HETSYN 17F 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine HETNAM 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}ox HETNAM 2 17F y)(hydroxy)phosphoryl]-L-serine FORMUL 17F C42 H78 N1 O10 P1 RESIDUE 17G 47 CONECT O5 1 C27 CONECT C27 3 O5 N8 C32 CONECT N8 3 C27 C19 C23 CONECT C19 3 N8 C21 C20 CONECT C21 3 C19 C18 H1 CONECT C18 3 C21 C15 H2 CONECT C15 3 C18 C16 H3 CONECT C20 3 C19 C16 H4 CONECT C16 3 C15 C20 C24 CONECT C24 4 C16 F3 F2 F1 CONECT F3 1 C24 CONECT F2 1 C24 CONECT F1 1 C24 CONECT C32 3 C27 C31 H5 CONECT C31 3 C32 C26 H6 CONECT C26 3 C31 C34 C23 CONECT C34 3 C26 N9 H7 CONECT N9 2 C34 C29 CONECT C23 3 N8 C26 C25 CONECT C25 3 C23 C30 C29 CONECT C30 3 C25 C33 H8 CONECT C33 3 C30 C36 C37 CONECT C36 3 C33 C35 H9 CONECT C35 3 C36 C29 H10 CONECT C29 3 N9 C25 C35 CONECT C37 3 C33 C39 C38 CONECT C39 3 C37 N10 H11 CONECT C38 3 C37 C40 H12 CONECT C40 3 C38 C41 H13 CONECT C41 3 C40 N10 N43 CONECT N10 2 C39 C41 CONECT N43 3 C41 H14 H15 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C15 CONECT H4 1 C20 CONECT H5 1 C32 CONECT H6 1 C31 CONECT H7 1 C34 CONECT H8 1 C30 CONECT H9 1 C36 CONECT H10 1 C35 CONECT H11 1 C39 CONECT H12 1 C38 CONECT H13 1 C40 CONECT H14 1 N43 CONECT H15 1 N43 END HET 17G 47 HETNAM 17G 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]be HETNAM 2 17G nzo[h][1,6]naphthyridin-2(1H)-one FORMUL 17G C24 H15 F3 N4 O1 RESIDUE 17H 51 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 C8 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C9 3 C11 C8 C10 CONECT C11 3 C9 C12 H11 CONECT C1 4 C2 C10 H11A H12A CONECT C3 3 C2 C4 O3 CONECT C5 3 C4 C6 C10 CONECT C8 4 C7 C9 C14 H8 CONECT C10 3 C9 C1 C5 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C22 H181 H182 CONECT C22 4 C18 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C17 C21 H201 H202 CONECT O3 1 C3 CONECT O17 2 C17 H17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 O17 END HET 17H 51 HETNAM 17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN- HETNAM 2 17H 3-ONE FORMUL 17H C21 H28 O2 RESIDUE 17J 44 CONECT C2 3 O1 N10 N1 CONECT O1 1 C2 CONECT N10 3 C2 C15 C11 CONECT C15 4 N10 C14 H2 H3 CONECT C14 4 C15 N13 H4 H5 CONECT N13 3 C14 C12 C16 CONECT C12 4 N13 C11 H6 H7 CONECT C11 4 N10 C12 H8 H9 CONECT C16 3 N13 S20 N17 CONECT S20 2 C16 N19 CONECT N19 2 S20 C18 CONECT C18 3 N19 N17 C21 CONECT N17 2 C16 C18 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H10 CONECT C25 3 C26 C24 H11 CONECT C24 3 C25 C23 H12 CONECT C23 3 C24 C22 H13 CONECT C22 3 C21 C23 H14 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C26 CONECT H11 1 C25 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C22 CONECT C3 3 N1 C4 C7 CONECT N1 3 C2 C3 H1 CONECT C4 3 C3 C1 H15 CONECT C1 3 C4 C5 H16 CONECT C5 3 C1 N2 H17 CONECT N2 2 C5 C7 CONECT C7 3 C3 N2 H18 CONECT H1 1 N1 CONECT H15 1 C4 CONECT H16 1 C1 CONECT H17 1 C5 CONECT H18 1 C7 END HET 17J 44 HETNAM 17J 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)pipe HETNAM 2 17J razine-1-carboxamide FORMUL 17J C18 H18 N6 O1 S1 RESIDUE 17K 54 CONECT CAN 3 CAJ CAY H1 CONECT CAJ 3 CAN CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAO H4 CONECT CAO 3 CAK CAY H5 CONECT CAY 3 CAN CAO CAS CONECT CAS 4 CAY CAX H6 H7 CONECT CAX 3 CAS OAD OAV CONECT OAD 1 CAX CONECT OAV 2 CAX CG1 CONECT CG1 4 OAV CB H8 H9 CONECT CB 4 CG1 SBE CG2 CA CONECT SBE 3 CB OAE OAF CONECT OAE 1 SBE CONECT OAF 2 SBE H11 CONECT CG2 4 CB H12 H13 H14 CONECT CA 4 CB C N H15 CONECT C 3 CA OXT O CONECT OXT 2 C H16 CONECT O 1 C CONECT N 3 CA CBA H17 CONECT CBA 3 N NBD CAZ CONECT NBD 3 CBA CAQ CBB CONECT CAQ 3 NBD CAM H18 CONECT CAM 3 CAQ CAL H19 CONECT CAL 3 CAM CAP H20 CONECT CAP 3 CAL CBB H21 CONECT CBB 3 NBD CAP CAR CONECT CAR 3 CBB CAZ H22 CONECT CAZ 3 CBA CAR CAH CONECT CAH 3 CAZ OAB H23 CONECT OAB 1 CAH CONECT H1 1 CAN CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAO CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H11 1 OAF CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H15 1 CA CONECT H16 1 OXT CONECT H17 1 N CONECT H18 1 CAQ CONECT H19 1 CAM CONECT H20 1 CAL CONECT H21 1 CAP CONECT H22 1 CAR CONECT H23 1 CAH END HET 17K 54 HETSYN 17K penam sulfone SA1-204, open form HETNAM 17K (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3 HETNAM 2 17K -sulfino-D-valine FORMUL 17K C22 H22 N2 O7 S1 RESIDUE 17L 66 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C21 CONECT C11 3 C10 C12 O35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 O20 CONECT O14 1 C6 CONECT C15 3 C1 C16 O17 CONECT C16 4 C15 H16 H16A H16B CONECT O17 1 C15 CONECT O18 2 C2 HO18 CONECT C19 4 C5 H19 H19A H19B CONECT O20 2 C13 HO20 CONECT C21 3 C10 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 H34 CONECT O35 2 C11 C36 CONECT C36 4 O35 H36 H36A H36B CONECT O37 2 C27 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 H39 H39A H39B CONECT H3 1 C3 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET 17L 66 HETNAM 17L (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7- HETNAM 2 17L dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo HETNAM 3 17L [b,d]furan-4-carboxamide FORMUL 17L C30 H27 N1 O8 RESIDUE 17M 43 CONECT CAR 4 CAB HAR1 HAR2 HAR3 CONECT CAB 4 CAR CAP CAD CAA CONECT CAP 4 CAB CAJ HAP1 HAP2 CONECT CAJ 4 CAP CAF HAJ1 HAJ2 CONECT CAF 3 CAJ CAG CAE CONECT CAG 3 CAF CAK CAH CONECT CAK 3 CAG CAN HAK CONECT CAN 3 CAK CAO HAN CONECT CAO 3 CAN OAT CAL CONECT OAT 2 CAO HAT CONECT CAL 3 CAO CAH HAL CONECT CAH 3 CAG CAL CAM CONECT CAM 3 CAH CAI HAM CONECT CAI 3 CAM CAE HAI CONECT CAE 3 CAF CAI CAD CONECT CAD 4 CAB CAE CAQ HAD CONECT CAQ 4 CAD CAC HAQ1 HAQ2 CONECT CAC 4 CAQ CAA HAC1 HAC2 CONECT CAA 4 CAB CAC CAS OAU CONECT CAS 4 CAA HAS1 HAS2 HAS3 CONECT OAU 2 CAA HAU CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAT 1 OAT CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 OAU END HET 17M 43 HETNAM 17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN FORMUL 17M C19 H22 O2 RESIDUE 17N 37 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 1 CAY CONECT OAD 2 CAO HOAD CONECT OAE 2 CAY HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAP CAR HAI CONECT CAJ 3 CAS CAU HAJ CONECT CAK 4 OAM OAN HAK HAKA CONECT OAL 2 CAA CAQ CONECT OAM 2 CAK CAP CONECT OAN 2 CAK CAT CONECT CAO 3 OAB OAD CAR CONECT CAP 3 CAI OAM CAT CONECT CAQ 3 CAG OAL CAU CONECT CAR 3 CAI CAO CAW CONECT CAS 3 CAJ CAW CAY CONECT CAT 3 OAN CAP CAX CONECT CAU 3 CAJ CAQ CAV CONECT CAV 3 CAH CAU CAX CONECT CAW 3 CAR CAS CAX CONECT CAX 3 CAT CAV CAW CONECT CAY 3 OAC OAE CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 17N 37 HETNAM 17N 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic HETNAM 2 17N acid FORMUL 17N C18 H12 O7 RESIDUE 17O 31 CONECT OAC 1 CAN CONECT CAN 3 OAC OAB CAP CONECT OAB 2 CAN H1 CONECT CAP 3 CAN NAK CAF CONECT NAK 3 CAP CAE H2 CONECT CAE 3 NAK CAO H3 CONECT CAF 3 CAP SAM H5 CONECT SAM 2 CAF CAS CONECT CAS 4 SAM CAO CAQ H6 CONECT CAO 3 CAE CAS CAD CONECT CAD 3 CAO OAA H8 CONECT OAA 1 CAD CONECT CAQ 3 CAS NAJ CAG CONECT NAJ 2 CAQ NAT CONECT NAT 3 NAJ CAI CAR CONECT CAI 4 NAT SAL H9 H13 CONECT SAL 2 CAI CAH CONECT CAH 4 SAL CAR H10 H11 CONECT CAR 3 NAT CAH CAG CONECT CAG 3 CAQ CAR H12 CONECT H1 1 OAB CONECT H2 1 NAK CONECT H5 1 CAF CONECT H6 1 CAS CONECT H8 1 CAD CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 CAI CONECT H3 1 CAE END HET 17O 31 HETNAM 17O (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4 HETNAM 2 17O ,7-dihydro-1,4-thiazepine-3-carboxylic acid FORMUL 17O C12 H11 N3 O3 S2 RESIDUE 17P 53 CONECT C 3 C1 C3 C8 CONECT C1 3 C N C11 CONECT N 3 C1 C2 HN CONECT C2 3 N C3 C4 CONECT C3 3 C C2 C7 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 C3 N6 N13 CONECT C8 3 C C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C1 C10 H11 CONECT C12 3 C4 N20 O CONECT N13 3 C7 C14 HN13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT N20 3 C12 HN20 HN2A CONECT O 1 C12 CONECT C21 3 C10 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 3 C22 N24 C26 CONECT N24 2 N23 C25 CONECT C25 3 C21 N24 H25 CONECT C26 4 N23 H26 H26A H26B CONECT HN 1 N CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 17P 53 HETNAM 17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyr HETNAM 2 17P ido[4,3-b]indole-4-carboxamide FORMUL 17P C22 H24 N6 O1 RESIDUE 17R 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N1 H3 H3A CONECT N1 3 C3 C4 C14 CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C2 C5 S1 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N3 CONECT C11 3 C6 C10 H11 CONECT N3 3 C10 C12 N5 CONECT C12 3 N3 N4 H12 CONECT N4 2 C12 C13 CONECT C13 3 N4 N5 H13 CONECT N5 2 N3 C13 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 F4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 F1 F2 F3 CONECT F1 1 C20 CONECT F2 1 C20 CONECT F3 1 C20 CONECT F4 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 END HET 17R 51 HETSYN 17R (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fl HETSYN 2 17R uoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine HETNAM 17R (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1- HETNAM 2 17R {[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine FORMUL 17R C20 H19 F4 N5 O2 S1 RESIDUE 17S 46 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 2 C12 C15 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O7 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O7 H15 H15A H15B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 17S 46 HETSYN 17S 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 17S icarbazone HETNAM 17S N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carb HETNAM 2 17S onothioyl)-beta-D-glucopyranosylamine FORMUL 17S C15 H21 N3 O6 S1 RESIDUE 17T 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C12 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 17T 42 HETNAM 17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 17T nothioyl)-beta-D-glucopyranosylamine FORMUL 17T C14 H18 Cl1 N3 O5 S1 RESIDUE 17V 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 N4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT N4 3 C2 C5 N8 CONECT C5 3 N4 N6 C9 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H8 CONECT N8 2 N4 C7 CONECT C9 3 C5 C10 S13 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 S13 C14 CONECT S13 2 C9 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H13 H14 CONECT C22 4 C11 C21 H15 H16 CONECT C23 3 C17 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 H17 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C18 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 N25 CONECT H18 1 N25 END HET 17V 43 HETNAM 17V 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydroth HETNAM 2 17V ieno[3,2-d][1]benzoxepine-8-carboxamide FORMUL 17V C18 H18 N4 O2 S1 RESIDUE 17W 33 CONECT C19 3 C18 C14 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C14 H5 CONECT C14 3 C19 C15 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H6 H7 CONECT C11 4 C12 S10 H8 H9 CONECT S10 2 C11 C8 CONECT C8 3 S10 N9 N7 CONECT N9 3 C8 C2 H10 CONECT C2 3 N9 C3 C1 CONECT N7 2 C8 C3 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C1 H14 CONECT C1 3 C2 C6 H15 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N9 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C1 END HET 17W 33 HETNAM 17W 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole FORMUL 17W C15 H14 N2 O1 S1 RESIDUE 17X 90 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAG CONECT CAG 4 CAH NAD H6 H7 CONECT NAD 3 CAG CAC CAB CONECT CAC 3 NAD CAF CAV CONECT CAF 3 CAC CAE H8 CONECT CAE 3 CAF CAX H9 CONECT CAX 3 CAE CAW H10 CONECT CAW 3 CAX CAV H11 CONECT CAV 3 CAC CAW NAY CONECT NAY 2 CAV CAB CONECT CAB 3 NAD NAY NAA CONECT NAA 3 CAB CAR CAN CONECT CAR 4 NAA CAQ H12 H13 CONECT CAQ 4 CAR CAP H14 H15 CONECT CAN 4 NAA CAO H16 H17 CONECT CAO 4 CAN CAP H18 H19 CONECT CAP 4 CAQ CAO CAS H20 CONECT CAS 3 CAP OAT OAU CONECT OAT 1 CAS CONECT OAU 2 CAS CBP CONECT CBP 4 OAU CBO H21 H22 CONECT CBO 4 CBP CBQ NBH H23 CONECT CBQ 4 CBO CBR CBU H24 CONECT CBR 4 CBQ CBS H25 H26 CONECT CBS 4 CBR NBV H27 H28 CONECT NBV 3 CBS CBT H29 CONECT CBT 4 NBV CBU H31 H32 CONECT CBU 4 CBQ CBT H33 H34 CONECT NBH 3 CBO CBD CBG CONECT CBD 3 NBH CBE CBC CONECT CBE 3 CBD CAZ H35 CONECT CAZ 3 CBE CBA H36 CONECT CBA 3 CAZ CBB H37 CONECT CBB 3 CBA CBC H38 CONECT CBC 3 CBD CBB NBF CONECT NBF 2 CBC CBG CONECT CBG 3 NBH NBF CBI CONECT CBI 3 CBG CBJ CBN CONECT CBJ 3 CBI CBK H39 CONECT CBK 3 CBJ CBL H40 CONECT CBL 3 CBK CBM H41 CONECT CBM 3 CBL CBN H42 CONECT CBN 3 CBI CBM H43 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAF CONECT H9 1 CAE CONECT H10 1 CAX CONECT H11 1 CAW CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAP CONECT H21 1 CBP CONECT H22 1 CBP CONECT H23 1 CBO CONECT H24 1 CBQ CONECT H25 1 CBR CONECT H26 1 CBR CONECT H27 1 CBS CONECT H28 1 CBS CONECT H29 1 NBV CONECT H31 1 CBT CONECT H32 1 CBT CONECT H33 1 CBU CONECT H34 1 CBU CONECT H35 1 CBE CONECT H36 1 CAZ CONECT H37 1 CBA CONECT H38 1 CBB CONECT H39 1 CBJ CONECT H40 1 CBK CONECT H41 1 CBL CONECT H42 1 CBM CONECT H43 1 CBN END HET 17X 90 HETNAM 17X (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-y HETNAM 2 17X l)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-c HETNAM 3 17X arboxylate FORMUL 17X C40 H42 N6 O2 RESIDUE 17Z 23 CONECT C8 3 C13 C9 H1 CONECT C13 3 C8 O20 C12 CONECT O20 2 C13 H2 CONECT C12 3 C13 C17 C11 CONECT C17 3 C12 C16 H3 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C14 H5 CONECT C14 3 C15 C11 H6 CONECT C11 3 C12 C14 C10 CONECT C10 3 C11 O19 C9 CONECT O19 2 C10 H7 CONECT C9 3 C8 C10 C18 CONECT C18 4 C9 H8 H9 H10 CONECT H1 1 C8 CONECT H2 1 O20 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 O19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 END HET 17Z 23 HETSYN 17Z Menadione, bound form HETNAM 17Z 2-methylnaphthalene-1,4-diol FORMUL 17Z C11 H10 O2 RESIDUE 180 60 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 3 C4 C6 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C14 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT S1 2 C9 C17 CONECT C17 3 C7 S1 S2 CONECT S2 2 C5 C17 CONECT N3 3 C2 S3 HN3 CONECT S3 4 N3 O4 O5 C18 CONECT O4 1 S3 CONECT O5 1 S3 CONECT C18 3 S3 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N4 H21 CONECT N4 2 C21 C22 CONECT C22 3 C18 N4 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 180 60 HETSYN 180 MERCK L739758 HETNAM 180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2- HETNAM 2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]- HETNAM 3 180 PROPIONIC ACID FORMUL 180 C22 H26 N4 O5 S3 RESIDUE 181 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SAO CONECT SAO 2 CAQ CAP CONECT CAP 3 SAO CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 181 34 HETNAM 181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2, HETNAM 2 181 4(1H,3H)-DIONE FORMUL 181 C13 H14 N2 O4 S1 RESIDUE 182 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SE CONECT SE 2 CAQ CAP CONECT CAP 3 SE CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 182 34 HETNAM 182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE HETNAM 2 182 -2,4(1H,3H)-DIONE FORMUL 182 C13 H14 N2 O4 Se1 RESIDUE 183 50 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ HAY CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAY 1 CAY CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI END HET 183 50 HETNAM 183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI HETNAM 2 183 MIDINE-2,4(1H,3H)-DIONE FORMUL 183 C21 H22 N2 O5 RESIDUE 184 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 4 C7 C13 O3 H12 CONECT O3 2 C12 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT HO3 1 O3 END HET 184 57 HETSYN 184 BMS184394 HETNAM 184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 184 C26 H28 O3 RESIDUE 185 45 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 C18 C14 CONECT C18 4 C15 O18 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT O18 2 C18 H18 CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H18 1 O18 END HET 185 45 HETNAM 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME HETNAM 2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL FORMUL 185 C21 H16 Br1 N5 O2 RESIDUE 186 54 CONECT O34 1 C18 CONECT C18 3 O34 O26 N17 CONECT O26 2 C18 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT N17 3 C18 C13 H17 CONECT C13 4 N17 C16 C12 H13 CONECT C16 4 C13 C20 H161 H162 CONECT C20 3 C16 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT C12 3 C13 O19 N11 CONECT O19 1 C12 CONECT N11 3 C12 C8 H11 CONECT C8 4 N11 C14 C7 H8 CONECT C14 4 C8 H141 H142 H143 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O10 C4 CONECT O10 1 C5 CONECT C4 3 C5 O9 H4 CONECT O9 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 N11 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 END HET 186 54 HETNAM 186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E HETNAM 2 186 THYL]-CARBAMIC ACID BENZYL ESTER FORMUL 186 C23 H24 N2 O5 RESIDUE 187 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT N1 3 C4 N6 C13 CONECT N6 2 N1 C10 CONECT N5 3 C7 C8 HN5 CONECT C7 3 N5 C44 C22 CONECT C44 3 C7 C14 F4 CONECT C14 3 C44 C16 H14 CONECT C16 3 C14 N7 C18 CONECT N7 3 C16 C9 C15 CONECT C18 3 C16 C22 H18 CONECT C22 3 C7 C18 H22 CONECT C9 3 N7 C23 C27 CONECT C15 3 N7 N2 H15 CONECT C23 3 C9 N2 C17 CONECT N2 2 C15 C23 CONECT C13 3 N1 C12 C8 CONECT C12 3 C13 C10 H12 CONECT C8 3 N5 C13 O3 CONECT C10 3 N6 C12 C11 CONECT O3 1 C8 CONECT C11 4 C10 F1 F3 F2 CONECT F1 1 C11 CONECT F3 1 C11 CONECT F2 1 C11 CONECT C17 3 C23 C21 H17 CONECT C21 3 C17 C25 H21 CONECT C25 3 C21 C27 H25 CONECT C27 3 C9 C25 H27 CONECT F4 1 C44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 END HET 187 54 HETNAM 187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL- HETNAM 2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5 HETNAM 3 187 -CARBOXAMIDE FORMUL 187 C25 H17 F4 N7 O1 RESIDUE 188 36 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT O1 2 C1 FE3 CONECT N1 3 C12 C14 FE3 CONECT N2 4 C15 C17 C18 FE3 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 S1 N1 C6 CONECT C13 4 S1 C14 H131 H132 CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 S2 N2 C14 H15 CONECT C16 4 S2 C17 H161 H162 CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H181 H182 H183 CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 FE3 CONECT FE3 4 O1 N1 N2 O21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 188 36 HETNAM 188 PYOCHELIN FE(III) FORMUL 188 C14 H14 Fe1 N2 O3 S2 RESIDUE 189 84 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 S10 C3 CONECT S10 4 C4 O15 O14 N13 CONECT O15 1 S10 CONECT O14 1 S10 CONECT N13 3 S10 C20 C19 CONECT C20 4 N13 C21 H201 H202 CONECT C21 4 C20 C25 C22 H21 CONECT C25 4 C21 C26 C24 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C35 C28 CONECT C35 3 N27 O46 C36 CONECT O46 1 C35 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 3 O37 C43 C39 CONECT C43 3 C38 C45 C42 CONECT C45 4 C43 H451 H452 H453 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C38 C40 C44 CONECT C44 4 C39 H441 H442 H443 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C22 H23 CONECT C22 4 C21 N23 H221 H222 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 C19 C18 H17 CONECT C19 4 N13 C17 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C34 C30 CONECT C34 3 C29 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 H30 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET 189 84 HETNAM 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT HETNAM 2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A HETNAM 3 189 CETAMIDE FORMUL 189 C33 H43 N3 O4 S1 RESIDUE 18A 43 CONECT C2 4 C3 C1 H1 H2 CONECT C3 3 C2 O4 N5 CONECT C4 3 C5 C13 C17 CONECT O4 1 C3 CONECT C5 3 C4 C14 H3 CONECT C6 3 C7 N5 C11 CONECT C7 3 C6 C8 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C8 3 C7 C9 H8 CONECT N5 3 C3 C6 H9 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C9 C13 H12 CONECT C13 3 C4 C12 H13 CONECT C14 3 C5 C15 C21 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 C19 CONECT C17 3 C4 C16 H14 CONECT O18 2 C15 H15 CONECT C19 4 C16 H16 H17 H18 CONECT C21 4 C14 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C8 CONECT H9 1 N5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 END HET 18A 43 HETSYN 18A (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionam HETSYN 2 18A ide, bound form HETNAM 18A N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 18A l}propanamide FORMUL 18A C19 H21 N1 O2 RESIDUE 18B 79 CONECT NA 3 C1A C4A HNA CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 C1C CONECT ND 2 C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC OC C2C CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD HO2D CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 4 C3B CBB HAB HABA CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNA 1 NA CONECT HNB 1 NB CONECT HNC 1 NC CONECT HO1A 1 O1A CONECT HO2D 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET 18B 79 HETSYN 18B 181,182-dihydrobiliverdin HETNAM 18B 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy HETNAM 2 18B l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid HETNAM 3 18B ene]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-yli HETNAM 4 18B dene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL 18B C33 H36 N4 O6 RESIDUE 18C 111 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 18C 111 HETSYN 18C C18-CERAMIDE, N-STEAROYL-D-ERYTHRO-SPHINGOSINE, (2S,3R, HETSYN 2 18C 4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2 HETSYN 3 18C -STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 18C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE FORMUL 18C C36 H71 N1 O3 RESIDUE 18D 43 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91C H92C CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 C22 H111 H112 CONECT N5 3 C5 C10 HD CONECT O1 2 C1 H1 CONECT O3 1 C1 CONECT O2 2 C2 H2 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT O7 2 C7 HB CONECT O8 2 C8 HC CONECT O9 2 C9 H9 CONECT C22 4 C11 H221 H222 H223 CONECT O10 1 C10 CONECT H2 1 O2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HB 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HC 1 O8 CONECT H9 1 O9 CONECT HD 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 O1 END HET 18D 43 HETNAM 18D 3,5-DIDEOXY-5-(PROPANOYLAMINO)-D-GLYCERO-ALPHA-D-GALACT HETNAM 2 18D O-NON-2-ULOPYRANOSONIC ACID FORMUL 18D C12 H21 N1 O9 RESIDUE 18E 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 C13 C14 CONECT C13 3 C8 C12 C18 CONECT C14 3 C12 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 CL18 CONECT CL18 1 C18 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN11 1 N11 END HET 18E 31 HETNAM 18E 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol FORMUL 18E C16 H11 Cl1 N2 O1 RESIDUE 18F 38 CONECT CAR 3 CAS CAQ H1 CONECT CAS 3 CAR CAT H2 CONECT CAT 3 CAS CAU H3 CONECT CAU 3 CAT CAV H4 CONECT CAV 3 CAU CAQ H5 CONECT CAQ 3 CAR CAV CAP CONECT CAP 4 CAQ NAE H6 H7 CONECT NAE 3 CAP CAD CAA CONECT CAD 3 NAE CAI CAC CONECT CAI 3 CAD CAH H8 CONECT CAH 3 CAI CAG H9 CONECT CAG 3 CAH CAF H10 CONECT CAF 3 CAG CAC H11 CONECT CAC 3 CAD CAF NAB CONECT NAB 2 CAC CAA CONECT CAA 3 NAE NAB CAJ CONECT CAJ 3 CAA CAK CAO CONECT CAK 3 CAJ CAL H12 CONECT CAL 3 CAK CAM H13 CONECT CAM 3 CAL CAN H14 CONECT CAN 3 CAM CAO H15 CONECT CAO 3 CAJ CAN H16 CONECT H1 1 CAR CONECT H2 1 CAS CONECT H3 1 CAT CONECT H4 1 CAU CONECT H5 1 CAV CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAO END HET 18F 38 HETNAM 18F 1-benzyl-2-phenyl-1H-benzimidazole FORMUL 18F C20 H16 N2 RESIDUE 18I 59 CONECT C1 3 C2 C5 H1 CONECT F1 1 C17 CONECT N1 2 C2 C3 CONECT O1 1 C8 CONECT C2 3 C1 N1 H2 CONECT F2 1 C20 CONECT N2 3 C5 C6 HN2 CONECT O2 1 C6 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C8 HN3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C23 C24 HN4 CONECT C5 3 C1 N2 C4 CONECT C6 3 N2 O2 C7 CONECT C7 4 N3 C6 C21 H7 CONECT C8 3 O1 N3 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 F1 C16 C18 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 H19 CONECT C20 3 F2 C9 C19 CONECT C21 4 C7 C22 H21 H21A CONECT C22 3 C21 C23 C29 CONECT C23 3 N4 C22 H23 CONECT C24 3 N4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C24 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 18I 59 HETNAM 18I 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridi HETNAM 2 18I n-4-ylamino)propan-2-yl]biphenyl-4-carboxamide FORMUL 18I C29 H22 F2 N4 O2 RESIDUE 18J 44 CONECT C2 3 C3 C7 O1 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 H3 H4 H5 CONECT C25 4 C24 H6 H7 H8 CONECT C24 4 C25 S21 H9 H10 CONECT S21 4 C24 O23 O22 N20 CONECT O23 1 S21 CONECT O22 1 S21 CONECT N20 3 S21 C17 H11 CONECT C17 3 N20 C18 C16 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C14 H13 CONECT C14 3 C19 C15 C12 CONECT C15 3 C14 C16 H14 CONECT C16 3 C17 C15 H15 CONECT C12 3 C14 C11 H16 CONECT C11 3 C5 C12 H17 CONECT O1 2 C2 H18 CONECT C10 4 C3 H19 H20 H21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 N20 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O1 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 END HET 18J 44 HETSYN 18J (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMID HETSYN 2 18J E, bound form HETNAM 18J N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 18J l}ethanesulfonamide FORMUL 18J C18 H21 N1 O3 S1 RESIDUE 18K 41 CONECT S 2 C3 C4 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT C2 3 C1 N1 C4 CONECT N2 3 C3 HN2 HN2A CONECT C3 3 S N1 N2 CONECT N3 2 C7 C8 CONECT C4 3 S C2 C5 CONECT N4 3 C8 C9 HN4 CONECT C5 3 C4 C6 N6 CONECT N5 3 C12 C13 C14 CONECT C6 3 C5 C7 H6 CONECT N6 2 C5 C8 CONECT C7 3 N3 C6 H7 CONECT C8 3 N3 N4 N6 CONECT C9 3 N4 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N5 C11 C15 CONECT C13 4 N5 H13 H13A H13B CONECT C14 4 N5 H14 H14A H14B CONECT C15 3 C12 C16 H15 CONECT C16 3 C9 C15 H16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 18K 41 HETNAM 18K N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl HETNAM 2 18K ]-N,N-dimethylbenzene-1,4-diamine FORMUL 18K C16 H18 N6 S1 RESIDUE 18L 68 CONECT C1 4 C2 O4 H1 H1A CONECT O1 2 P1 HO1 CONECT P1 4 O1 O2 O3 O4 CONECT C2 4 C1 C3 O5 H2 CONECT O2 1 P1 CONECT C3 4 C2 O6 H3 H3A CONECT O3 2 P1 HO3 CONECT C4 3 C5 O6 O7 CONECT O4 2 C1 P1 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C2 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C3 C4 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C4 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 xxCONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 xxCONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 18L 68 HETSYN 18L D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate HETNAM 18L (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca HETNAM 2 18L -9,12-dienoate FORMUL 18L C21 H39 O7 P1 RESIDUE 18M 46 CONECT P 4 O5' OP1 OP2 OP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O11 O12 O13 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT CM2 4 O2' HM2 HM2A HM2B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 xxCONECT HO11 1 O11 xxCONECT HO13 1 O13 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET 18M 46 HETNAM 18M 2'-O-methylguanosine 3',5'-bis(dihydrogen phosphate) FORMUL 18M C11 H17 N5 O11 P2 RESIDUE 18N 22 CONECT CAO 3 CAM CAL CAN CONECT CAM 3 CAO CAG CAJ CONECT CAG 3 CAM CAC HAG CONECT CAC 3 CAG CAE HAC CONECT CAE 3 CAC CAL HAE CONECT CAL 3 CAO CAE CAF CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAH HAD CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAO CAH CAK CONECT CAK 3 CAN OAB NAI CONECT OAB 1 CAK CONECT NAI 3 CAK CAJ HNAI CONECT CAJ 3 CAM NAI OAA CONECT OAA 1 CAJ CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HNAI 1 NAI END HET 18N 22 HETSYN 18N 1,8-NAPHTHALIMIDE HETNAM 18N 1H-benzo[de]isoquinoline-1,3(2H)-dione FORMUL 18N C12 H7 N1 O2 RESIDUE 18O 44 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT N4 3 O7 O8 C12 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 1 N4 CONECT C8 3 N3 C9 H8 CONECT O8 1 N4 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 18O 44 HETSYN 18O 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 18O arbazone HETNAM 18O N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbon HETNAM 2 18O othioyl)-beta-D-glucopyranosylamine FORMUL 18O C14 H18 N4 O7 S1 RESIDUE 18P 44 CONECT C 3 N C17 H CONECT N 2 C C14 CONECT O 1 C13 CONECT CL 1 C17 CONECT C01 4 N01 H01 H01A H01B CONECT N01 3 C01 C02 C06 CONECT O01 1 C06 CONECT C02 4 N01 C03 H02 H02A CONECT N02 3 C03 HN02 HN0A CONECT C03 3 C02 N02 N03 CONECT N03 2 C03 C04 CONECT C04 4 N03 C05 C06 C07 CONECT N04 3 C11 C13 HN04 CONECT C05 4 C04 H05 H05A H05B CONECT C06 3 N01 O01 C04 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 N04 C10 C12 CONECT C12 3 C07 C11 H12 CONECT C13 3 O N04 C14 CONECT C14 3 N C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C CL C16 CONECT H 1 C CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 END HET 18P 44 HETNAM 18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydr HETNAM 2 18P opyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide FORMUL 18P C18 H18 Cl1 N5 O2 RESIDUE 18Q 47 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 S26 C29 CONECT S26 2 C25 C27 CONECT C27 3 S26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET 18Q 47 HETNAM 18Q 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-( HETNAM 2 18Q dihydrogen phosphate) FORMUL 18Q C15 H18 N3 O9 P1 S1 RESIDUE 18R 72 CONECT C1 3 N1 O1 C15 CONECT N1 3 C1 C25 H1 CONECT O1 1 C1 CONECT N2 3 C2 C6 C7 CONECT C2 3 N2 O2 C19 CONECT O2 1 C2 CONECT C3 4 C4 C7 N5 H2 CONECT C4 4 C3 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 N2 C5 H7 H8 CONECT C7 4 N2 C3 H9 H10 CONECT N3 2 C8 C9 CONECT C8 3 N3 N4 H11 CONECT N4 2 C8 C12 CONECT C9 3 N3 C11 N7 CONECT N5 3 C3 N6 C12 CONECT N6 2 N5 C10 CONECT C10 3 N6 C11 C13 CONECT C11 3 C9 C10 C12 CONECT C12 3 N4 N5 C11 CONECT N7 3 C9 H12 H13 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C1 C14 C16 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 H17 CONECT C19 3 C2 C20 H18 CONECT C20 3 C19 H19 H20 CONECT C21 3 C22 C23 C24 CONECT C22 3 C21 C25 H21 CONECT C23 3 C21 C26 H22 CONECT C24 4 C21 C27 C28 C29 CONECT C25 3 N1 C22 C30 CONECT C26 3 C23 C30 H23 CONECT C27 4 C24 H24 H25 H26 CONECT C28 4 C24 H27 H28 H29 CONECT C29 4 C24 H30 H31 H32 CONECT C30 3 C25 C26 H33 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C30 END HET 18R 72 HETNAM 18R 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazol HETNAM 2 18R o[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide FORMUL 18R C30 H33 N7 O2 RESIDUE 18S 45 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 H15 H15A H15B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 18S 45 HETSYN 18S 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 18S carbazone HETNAM 18S N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbo HETNAM 2 18S nothioyl)-beta-D-glucopyranosylamine FORMUL 18S C15 H21 N3 O5 S1 RESIDUE 18T 61 CONECT C2 4 C3 O2 C1 H1 CONECT C3 4 C2 O3 C4 H2 CONECT C5 4 C6 C4 O5 H3 CONECT C6 4 C5 H4 H5 H6 CONECT O1 2 P2 C1 CONECT O2 2 C2 H7 CONECT O41 1 C41 CONECT C41 3 O41 C51 N31 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H8 H9 H10 CONECT C61 3 C51 N11 H11 CONECT N31 3 C41 C21 H12 CONECT C21 3 N31 O21 N11 CONECT O21 1 C21 CONECT N11 3 C61 C21 C1, CONECT C1, 4 N11 O4, C2, H13 CONECT O4, 2 C1, C4, CONECT C2, 4 C1, C3, H14 H15 CONECT C3, 4 C2, O3, C4, H16 CONECT O3, 2 C3, H17 CONECT C4, 4 O4, C3, C5, H18 CONECT C5, 4 C4, O5, H19 H20 CONECT O5, 2 C5, P CONECT P 4 O5, O1P O2P OPP CONECT O1P 2 P H21 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 O1 OPP O3P O4P CONECT O3P 2 P2 H22 CONECT O4P 1 P2 CONECT C1 4 C2 O1 O5 H23 CONECT O3 2 C3 H24 CONECT C4 4 C3 C5 O4 H25 CONECT O4 2 C4 H26 CONECT O5 2 C5 C1 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 O2 CONECT H8 1 C5A CONECT H9 1 C5A CONECT H10 1 C5A CONECT H11 1 C61 CONECT H12 1 N31 CONECT H13 1 C1, CONECT H14 1 C2, CONECT H15 1 C2, CONECT H16 1 C3, CONECT H17 1 O3, CONECT H18 1 C4, CONECT H19 1 C5, CONECT H20 1 C5, xxCONECT H21 1 O1P xxCONECT H22 1 O3P CONECT H23 1 C1 CONECT H24 1 O3 CONECT H25 1 C4 CONECT H26 1 O4 END HET 18T 61 HETSYN 18T dTDP-6-deoxy-d-allose HETNAM 18T [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro HETNAM 2 18T pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4 HETNAM 3 18T S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2 HETNAM 4 18T -yl dihydrogen diphosphate FORMUL 18T C16 H26 N2 O15 P2 RESIDUE 18W 53 CONECT O3A 1 C9A CONECT C9A 3 O3A O4A C8A CONECT O4A 2 C9A H1 CONECT C8A 4 C9A C7A H2 H3 CONECT C7A 4 C8A C3A H4 H5 CONECT C3A 3 C7A C2A C4A CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A C6A H6 H7 CONECT C6A 3 C5A O2A O1A CONECT O2A 2 C6A H8 CONECT O1A 1 C6A CONECT C1A 3 C2A CHA NA CONECT CHA 4 C1A H9 H10 H11 CONECT NA 3 C1A C4A H12 CONECT C4A 3 C3A NA CHB CONECT CHB 3 C4A C1B H13 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C5B C3B CONECT C5B 4 C2B C6B H15 H16 CONECT C6B 3 C5B O2B O1B CONECT O2B 1 C6B CONECT O1B 2 C6B H17 CONECT NB 3 C1B C4B H14 CONECT C4B 3 NB O5B C3B CONECT O5B 1 C4B CONECT C3B 3 C2B C4B C7B CONECT C7B 4 C3B C8B H18 H19 CONECT C8B 4 C7B C9B H20 H21 CONECT C9B 3 C8B O4B O3B CONECT O4B 2 C9B H22 CONECT O3B 1 C9B CONECT H1 1 O4A CONECT H2 1 C8A CONECT H3 1 C8A CONECT H4 1 C7A CONECT H5 1 C7A CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 O2A CONECT H9 1 CHA CONECT H10 1 CHA CONECT H11 1 CHA CONECT H12 1 NA CONECT H13 1 CHB CONECT H15 1 C5B CONECT H16 1 C5B CONECT H17 1 O1B CONECT H18 1 C7B CONECT H19 1 C7B CONECT H20 1 C8B CONECT H21 1 C8B CONECT H22 1 O4B CONECT H14 1 NB END HET 18W 53 HETNAM 18W 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth HETNAM 2 18W yl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo- HETNAM 3 18W 2,5-dihydro-1H-pyrrol-3-yl]propanoic acid FORMUL 18W C20 H22 N2 O9 RESIDUE 18Y 87 CONECT C3 4 C2 C4 H3A H3B CONECT C5 3 C6 C23 H5 CONECT O1 1 C1 CONECT C7' 3 O7' C8' C4' CONECT O7' 1 C7' CONECT C8' 4 C7' H81' H82' H83' CONECT C1 3 O1 C2 C20 CONECT C2 4 C3 C1 H2B H2A CONECT C4 4 C3 C21 H4A H4B CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 C11 CONECT O8 2 C8 C13 CONECT C8 3 C7 O8 C22 CONECT O9 2 C9 H9 CONECT C9 3 O9 C20 C22 CONECT O10 2 C19 C24 CONECT C19 3 O10 C21 C23 CONECT O11 2 C11 C15 CONECT C11 4 C7 O11 C12 H11 CONECT O12 2 C12 C15 CONECT C12 4 C11 O12 C13 H12 CONECT O13 2 C13 C1' CONECT C13 4 O8 C12 O13 C14 CONECT O14 2 C14 H1 CONECT C14 4 C13 O14 C15 C17 CONECT C15 4 O11 O12 C14 C25 CONECT C25 4 C15 O26 O16 H16 CONECT O1' 2 C1' C5' CONECT C1' 4 O13 O1' C2' H1' CONECT C2' 4 C1' C3' H2' H2 CONECT O3' 2 C3' HO3 CONECT C3' 4 C2' O3' C4' H3' CONECT O4' 2 C4' H4' CONECT C4' 4 C7' C3' O4' C5' CONECT C5' 4 O1' C4' C6' H5' CONECT C6' 4 C5' H61' H62' H63' CONECT C20 3 C1 C9 C21 CONECT C21 3 C4 C19 C20 CONECT C18 4 C6 H61A H63A H62A CONECT C22 3 C8 C9 C23 CONECT C23 3 C5 C19 C22 CONECT C24 4 O10 H111 H112 H113 CONECT O26 2 C25 C27 CONECT C27 4 O26 H62B H63B H61B CONECT C28 4 O16 H63C H61C H62C CONECT C17 4 C14 H171 H172 H3 CONECT O16 2 C25 C28 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H81' 1 C8' CONECT H82' 1 C8' CONECT H83' 1 C8' CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H1 1 O14 CONECT H16 1 C25 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 C2' CONECT HO3 1 O3' CONECT H3' 1 C3' CONECT H4' 1 O4' CONECT H5' 1 C5' CONECT H61' 1 C6' CONECT H62' 1 C6' CONECT H63' 1 C6' CONECT H61A 1 C18 CONECT H63A 1 C18 CONECT H62A 1 C18 CONECT H111 1 C24 CONECT H112 1 C24 CONECT H113 1 C24 CONECT H62B 1 C27 CONECT H63B 1 C27 CONECT H61B 1 C27 CONECT H63C 1 C28 CONECT H61C 1 C28 CONECT H62C 1 C28 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 C17 END HET 18Y 87 HETSYN 18Y (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy- HETSYN 2 18Y 7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahy HETSYN 3 18Y dro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a- HETSYN 4 18Y yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside HETNAM 18Y Trioxacarcin A analogue, bound form FORMUL 18Y C33 H40 O14 RESIDUE 18Z 55 CONECT N01 3 C16 HN01 HN0A CONECT N02 3 C14 C22 HN02 CONECT N03 3 C12 C17 HN03 CONECT N04 2 C19 C20 CONECT N05 2 C20 C21 CONECT N06 3 C20 HN06 HN0B CONECT N07 3 C23 C24 C27 CONECT N08 3 C25 C26 HN08 CONECT N09 3 C15 O29 O30 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N03 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 N02 C13 C15 CONECT C15 3 N09 C10 C14 CONECT C16 3 N01 C11 O28 CONECT C17 4 N03 C18 H17 H17A CONECT C18 3 C17 C19 C21 CONECT C19 3 N04 C18 H19 CONECT C20 3 N04 N05 N06 CONECT C21 3 N05 C18 H21 CONECT C22 4 N02 C23 H22 H22A CONECT C23 4 N07 C22 H23 H23A CONECT C24 4 N07 C25 H24 H24A CONECT C25 4 N08 C24 H25 H25A CONECT C26 4 N08 C27 H26 H26A CONECT C27 4 N07 C26 H27 H27A CONECT O28 1 C16 CONECT O29 1 N09 CONECT O30 1 N09 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT HN08 1 N08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET 18Z 55 HETNAM 18Z 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2- HETNAM 2 18Z (piperazin-1-yl)ethyl]amino}benzamide FORMUL 18Z C18 H25 N9 O3 RESIDUE 190 77 CONECT C4 3 C3 C5 O9 CONECT C3 3 C4 C8 C2 CONECT C8 4 C3 H81 H82 H83 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 H71 H72 H73 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C16 C23 H14 CONECT C16 4 C14 C15 H161 H162 CONECT C15 3 C16 C42 C46 CONECT C42 3 C15 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT BR17 1 C45 CONECT C45 3 C44 BR17 C46 CONECT C46 3 C15 C45 H46 CONECT C23 4 C14 O38 C24 H23 CONECT O38 2 C23 H38 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 S30 C26 H25 CONECT S30 4 C25 O39 O40 C31 CONECT O39 1 S30 CONECT O40 1 S30 CONECT C31 3 S30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 F37 C35 CONECT F37 1 C34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H23 1 C23 CONECT H38 1 O38 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 190 77 HETNAM 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6 HETNAM 2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE FORMUL 190 C31 H37 Br1 F1 N1 O5 S1 RESIDUE 191 93 CONECT C3 4 C2 H31 H32A H33A CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 S4 CONECT O1 1 C1 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 4 C14 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 O20 H191 H192 CONECT O20 2 C19 P21 CONECT P21 4 O20 O22 O23 O24 CONECT O22 2 P21 H22 CONECT O23 1 P21 CONECT O24 2 P21 P25 CONECT O27 2 P25 H27 CONECT P25 4 O24 O27 O26 O5' CONECT O26 1 P25 CONECT O5' 2 P25 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P28 CONECT P28 4 O3' O32 O31 O33 CONECT O32 2 P28 H32 CONECT O31 1 P28 CONECT O33 2 P28 H33 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N29 H1' CONECT N29 3 C1' C30 C36 CONECT C30 3 N29 N34 H30 CONECT N34 2 C30 C35 CONECT C35 3 N34 C36 C40 CONECT C36 3 N29 C35 N37 CONECT N37 2 C36 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C38 C40 H39 CONECT C40 3 C35 N39 N41 CONECT N41 3 C40 H411 H412 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33A 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 xxCONECT H22 1 O22 xxCONECT H27 1 O27 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H30 1 C30 CONECT H38 1 C38 CONECT H39 1 N39 CONECT H411 1 N41 CONECT H412 1 N41 END HET 191 93 HETNAM 191 PROPIONYL COENZYME A FORMUL 191 C24 H41 N7 O17 P3 S1 1+ RESIDUE 192 17 CONECT N 3 CA H HN2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CB2 HG1 HG2 CONECT CB2 4 CA CG HB21 HB22 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET 192 17 HETNAM 192 1-AMINOCYCLOBUTANECARBOXLIC ACID FORMUL 192 C5 H9 N1 O2 RESIDUE 193 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB ND HG2 HG1 CONECT ND 3 CG CE HD CONECT CE 3 ND OE CZ CONECT OE 1 CE CONECT CZ 4 CE CT HZ2 HZ1 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD 1 ND CONECT HZ2 1 CZ CONECT HZ1 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET 193 28 HETNAM 193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID FORMUL 193 C7 H15 N3 O3 RESIDUE 194 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O1 O2 CONECT O1 2 C10 HO1 CONECT O2 1 C10 CONECT C20 3 C5 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT O3 2 C3 C31 CONECT C31 3 O3 C34 C38 CONECT C34 3 C31 C35 N1 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT N1 3 C34 C44 HN1 CONECT C44 3 N1 O6 C51 CONECT O6 1 C44 CONECT C51 3 C44 C53 C57 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 N2 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C51 C56 H57 CONECT N2 3 C54 O7 O8 CONECT O7 1 N2 CONECT O8 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN1 1 N1 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET 194 45 HETNAM 194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 194 C21 H14 N2 O8 RESIDUE 195 61 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 O2 O3 CONECT O2 1 C13 CONECT O3 2 C13 HO3 CONECT C14 3 C9 O4 O5 CONECT O4 1 C14 CONECT O5 2 C14 HO5 CONECT N1 3 C2 C15 HN1 CONECT C15 3 N1 C16 O6 CONECT C16 3 C15 C17 C21 CONECT O6 1 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N4 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N4 3 C18 O7 O8 CONECT O7 1 N4 CONECT O8 1 N4 CONECT N2 3 C4 C22 HN2 CONECT C22 3 N2 O9 C23 CONECT O9 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N3 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 3 C25 O10 O11 CONECT O10 1 N3 CONECT O11 1 N3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN2 1 N2 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 195 61 HETNAM 195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 195 C28 H18 N4 O11 RESIDUE 196 31 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 F11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C1 H10 CONECT F11 1 C2 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 C27 CONECT C17 3 C12 C16 H17 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O29 CONECT C23 3 C15 C22 H23 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT O29 2 C22 H29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 O29 END HET 196 31 HETNAM 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE FORMUL 196 C17 H10 F1 N1 O2 RESIDUE 197 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C68 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71A H72 CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C46 C50 CONECT O25 1 C22 CONECT C46 3 C24 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C24 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C3 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 3 C4 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H71 1 C71 END HET 197 74 HETSYN 197 RU82197 HETNAM 197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID FORMUL 197 C32 H33 N3 O6 RESIDUE 198 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 F18 C19 CONECT F18 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S14 CONECT S14 4 C15 O14 O15 C13 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C13 4 S14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C1 HN9 CONECT C1 3 N9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 2 C4 N8 CONECT N8 1 C8 CONECT C3 3 C2 C4 C7 CONECT C7 4 C3 F7B F7C F7A CONECT F7B 1 C7 CONECT F7C 1 C7 CONECT F7A 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET 198 43 HETSYN 198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO HETSYN 2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE HETNAM 198 R-BICALUTAMIDE FORMUL 198 C18 H14 F4 N2 O4 S1 RESIDUE 199 55 CONECT C01 3 C02 C09 H01 CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C09 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N10 CONECT C09 3 C01 C05 C08 CONECT N10 3 C08 C17 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 N30 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 N10 O18 C23 CONECT O18 1 C17 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C17 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C26 N30 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C31 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C12 C25 C29 CONECT C31 4 N27 H311 H312 H313 CONECT H01 1 C01 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H07 1 C07 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 199 55 HETNAM 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3- HETNAM 2 199 B]PYRIDIN-3-YL}NICOTINAMIDE FORMUL 199 C24 H24 N6 O1 RESIDUE 19A 37 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 N10 H9 CONECT N10 3 C6 C9 HN10 CONECT C12 3 C8 N13 C17 CONECT N13 2 C12 N14 CONECT N14 3 N13 C16 HN14 CONECT C16 3 N14 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 19A 37 HETNAM 19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2- HETNAM 2 19A CARBOXAMIDE FORMUL 19A C16 H16 N4 O1 RESIDUE 19B 69 CONECT O25 1 C22 CONECT C22 3 O25 N24 C19 CONECT N24 3 C22 C26 HN24 CONECT C26 3 N24 C27 C28 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C32 N31 CONECT C32 3 C29 C30 H32 CONECT C30 3 C32 C28 H30 CONECT C28 3 C26 C30 H28 CONECT N31 3 C29 C33 C34 CONECT C33 4 N31 C35 H33 H33A CONECT C35 4 C33 O37 H35 H35A CONECT O37 2 C35 C36 CONECT C36 4 O37 C34 H36 H36A CONECT C34 4 N31 C36 H34 H34A CONECT C19 3 C22 C23 C17 CONECT C23 3 C19 C20 H23 CONECT C20 3 C23 C18 H20 CONECT C18 3 C20 C21 C15 CONECT C21 4 C18 H21 H21A H21B CONECT C15 3 C18 C17 C12 CONECT C17 3 C19 C15 H17 CONECT C12 3 C15 C9 C7 CONECT C9 3 C12 C4 H9 CONECT C4 3 C9 C1 H4 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 O8 C7 CONECT O8 2 C3 N6 CONECT C7 3 C12 C3 H7 CONECT C2 3 C1 N6 C5 CONECT N6 2 O8 C2 CONECT C5 4 C2 C10 C11 H5 CONECT C10 4 C5 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C14 HN16 CONECT C14 4 N16 C11 H14 H14A CONECT C11 4 C5 C14 H11 H11A CONECT HN24 1 N24 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN16 1 N16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 19B 69 HETNAM 19B 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl HETNAM 2 19B -1,2-benzisoxazol-6-yl)benzamide FORMUL 19B C30 H32 N4 O3 RESIDUE 19C 32 CONECT OAA 1 CAM CONECT OAB 2 CAN HOAB CONECT OAC 2 CAP HOAC CONECT FAD 1 CAO CONECT CLA 1 CAQ CONECT CAF 3 CAI CAN HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAR HAH CONECT CAI 3 CAF CAS HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAR NAU HAK HAKA CONECT CAL 4 CAS NAU HAL1 HAL2 CONECT CAM 3 OAA CAT NAU CONECT CAN 3 OAB CAF CAP CONECT CAO 3 FAD CAG CAQ CONECT CAP 3 OAC CAN CAT CONECT CAQ 3 CLA CAJ CAO CONECT CAR 3 CAH CAJ CAK CONECT CAS 3 CAI CAL CAT CONECT CAT 3 CAM CAP CAS CONECT NAU 3 CAK CAL CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL END HET 19C 32 HETNAM 19C 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxid HETNAM 2 19C anyl)isoindol-1-one FORMUL 19C C15 H11 Cl1 F1 N1 O3 RESIDUE 19E 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N11 CONECT C10 3 C4 C9 C13 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C14 CONECT C13 3 C10 C12 C18 CONECT C14 3 C12 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 CL18 CONECT CL18 1 C18 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN11 1 N11 END HET 19E 31 HETNAM 19E 11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol FORMUL 19E C16 H11 Cl1 N2 O1 RESIDUE 19F 67 CONECT CAB 4 OAW H1 H2 H3 CONECT OAW 2 CAB CBC CONECT CBC 3 OAW CAN CBB CONECT CAN 3 CBC CAY H4 CONECT CBB 3 CBC OAV CAM CONECT OAV 2 CBB CAA CONECT CAA 4 OAV H5 H6 H7 CONECT CAM 3 CBB CAL H8 CONECT CAL 3 CAM CAY H9 CONECT CAY 3 CAN CAL CAR CONECT CAR 4 CAY CBA H10 H11 CONECT CBA 3 CAR NAU NAT CONECT NAU 3 CBA CBE H12 CONECT CBE 3 NAU OAE CBF CONECT OAE 1 CBE CONECT NAT 2 CBA NBI CONECT NBI 3 NAT CBF CBD CONECT CBF 3 CBE NBI CAZ CONECT CAZ 3 CBF CAC NAS CONECT CAC 4 CAZ H13 H14 H15 CONECT NAS 2 CAZ CBD CONECT CBD 3 NBI NAS CBH CONECT CBH 4 CBD CBG CAQ H16 CONECT CBG 4 CBH CAD OAF H17 CONECT CAD 4 CBG H18 H19 H20 CONECT OAF 2 CBG H21 CONECT CAQ 4 CBH CAO H22 H23 CONECT CAO 4 CAQ CAP H24 H25 CONECT CAP 4 CAO CAX H26 H27 CONECT CAX 3 CAP CAJ CAK CONECT CAJ 3 CAX CAH H28 CONECT CAH 3 CAJ CAG H29 CONECT CAG 3 CAH CAI H30 CONECT CAI 3 CAG CAK H31 CONECT CAK 3 CAX CAI H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAN CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAM CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 NAU CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CBH CONECT H17 1 CBG CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CAD CONECT H21 1 OAF CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAP CONECT H27 1 CAP CONECT H28 1 CAJ CONECT H29 1 CAH CONECT H30 1 CAG CONECT H31 1 CAI CONECT H32 1 CAK END HET 19F 67 HETSYN 19F BAY60-7550 HETNAM 19F 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhe HETNAM 2 19F xan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-on HETNAM 3 19F e FORMUL 19F C27 H32 N4 O4 RESIDUE 19G 44 CONECT OAC 1 CAQ CONECT CAQ 3 OAC OAD CAW CONECT OAD 2 CAQ H1 CONECT CAW 3 CAQ S CAV CONECT S 2 CAW CAX CONECT CAX 3 S CAH CAY CONECT CAH 3 CAX CAF H2 CONECT CAF 3 CAH CAG H3 CONECT CAG 3 CAF CAI H4 CONECT CAI 3 CAG CAY H5 CONECT CAY 3 CAX CAI CAV CONECT CAV 3 CAW CAY CAN CONECT CAN 4 CAV CAL H6 H7 CONECT CAL 4 CAN CAM H8 H9 CONECT CAM 4 CAL OAO H10 H11 CONECT OAO 2 CAM CAT CONECT CAT 3 OAO CAJ CAK CONECT CAJ 3 CAT CAR H12 CONECT CAR 3 CAJ CAA CAU CONECT CAA 4 CAR H13 H14 H15 CONECT CAU 3 CAR CL CAS CONECT CL 1 CAU CONECT CAS 3 CAU CAB CAK CONECT CAB 4 CAS H16 H17 H18 CONECT CAK 3 CAT CAS H19 CONECT H1 1 OAD CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAI CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAJ CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAK END HET 19G 44 HETNAM 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiop HETNAM 2 19G hene-2-carboxylic acid FORMUL 19G C20 H19 Cl1 O3 S1 RESIDUE 19H 45 CONECT OAC 2 CAQ H1 CONECT CAQ 3 OAC OAD CAW CONECT OAD 1 CAQ CONECT CAW 3 CAQ NAO CAX CONECT NAO 3 CAW CAY H2 CONECT CAY 3 NAO CAK CAZ CONECT CAK 3 CAY CAT H3 CONECT CAT 3 CAK CL2 CAG CONECT CL2 1 CAT CONECT CAG 3 CAT CAH H4 CONECT CAH 3 CAG CAZ H5 CONECT CAZ 3 CAY CAH CAX CONECT CAX 3 CAW CAZ CAN CONECT CAN 4 CAX CAL H6 H7 CONECT CAL 4 CAN CAM H8 H9 CONECT CAM 4 CAL OAP H10 H11 CONECT OAP 2 CAM CAU CONECT CAU 3 OAP CAI CAJ CONECT CAI 3 CAU CAR H12 CONECT CAR 3 CAI CAA CAV CONECT CAA 4 CAR H13 H14 H15 CONECT CAV 3 CAR CL1 CAS CONECT CL1 1 CAV CONECT CAS 3 CAV CAB CAJ CONECT CAB 4 CAS H16 H17 H18 CONECT CAJ 3 CAU CAS H19 CONECT H1 1 OAC CONECT H2 1 NAO CONECT H3 1 CAK CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAI CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ END HET 19H 45 HETNAM 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H- HETNAM 2 19H indole-2-carboxylic acid FORMUL 19H C20 H19 Cl2 N1 O3 RESIDUE 19J 34 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H1 H2 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H11 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H10 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H9 CONECT C8 4 N6 C9 H7 H8 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H6 CONECT C10 4 N7 C11 H4 H5 CONECT C11 3 C10 O5 O4 CONECT O5 1 C11 CONECT O4 2 C11 H3 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H11 1 N3 CONECT H10 1 C6 CONECT H9 1 N6 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H6 1 N7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H3 1 O4 END HET 19J 34 HETNAM 19J 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbon HETNAM 2 19J ylamino]ethanoylamino]ethanoic acid FORMUL 19J C11 H11 N7 O5 RESIDUE 19K 44 CONECT S 2 C2 C5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT O1 1 N5 CONECT C2 3 S C1 N1 CONECT N2 2 C8 C9 CONECT C3 3 N1 C4 C5 CONECT N3 3 C9 C10 HN3 CONECT C4 4 C3 H4 H4A H4B CONECT N4 3 C13 C14 C15 CONECT C5 3 S C3 C6 CONECT N5 3 O1 C16 O2 CONECT C6 3 C5 N6 C7 CONECT N6 2 C6 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 N3 N6 CONECT C10 3 N3 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C16 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 N4 H15 H15A H15B CONECT C16 3 N5 C13 C17 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT O2 1 N5 END HET 19K 44 HETNAM 19K N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]- HETNAM 2 19K N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine FORMUL 19K C17 H18 N6 O2 S1 RESIDUE 19L 55 CONECT C 3 N N1 N2 CONECT N 3 C H1 H2 CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 2 C C1 CONECT C2 3 C1 C3 N4 CONECT N2 3 C C3 H20 CONECT O1 1 C6 CONECT C3 3 C2 N2 N3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 C6 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 H19 CONECT C6 3 O1 C4 N5 CONECT N5 3 C6 C7 H18 CONECT C7 4 N5 C9 C8 H14 CONECT C9 3 C7 O3 N6 CONECT O3 1 C9 CONECT C8 4 C7 O2 H15 H16 CONECT O2 2 C8 H17 CONECT N6 3 C9 C10 H13 CONECT C10 4 N6 C20 C11 H4 CONECT C20 3 C10 O4 O5 CONECT O4 1 C20 CONECT C11 4 C10 C12 H5 H6 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N7 H12 CONECT C15 3 C12 C14 C16 CONECT N7 3 C13 C14 H11 CONECT C14 3 C15 N7 C19 CONECT C16 3 C15 C17 H7 CONECT C19 3 C14 C18 H10 CONECT C17 3 C16 C18 H8 CONECT C18 3 C19 C17 H9 CONECT O5 2 C20 H3 CONECT H1 1 N CONECT H2 1 N CONECT H20 1 N2 CONECT H19 1 C5 CONECT H18 1 N5 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 O2 CONECT H13 1 N6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H12 1 C13 CONECT H11 1 N7 CONECT H7 1 C16 CONECT H10 1 C19 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H3 1 O5 END HET 19L 55 HETNAM 19L (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin- HETNAM 2 19L 7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-i HETNAM 3 19L ndol-3-yl)propanoic acid FORMUL 19L C21 H20 N8 O6 RESIDUE 19M 67 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H2 H3 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H4 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H1 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H26 CONECT C8 4 N6 C9 H5 H6 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H25 CONECT C10 4 N7 C18 C11 H17 CONECT C18 3 C10 O4 N8 CONECT O4 1 C18 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H24 CONECT C17 3 C12 C16 H20 CONECT C14 3 C13 C15 H23 CONECT C16 3 C17 C15 H21 CONECT C15 3 C14 C16 H22 CONECT N8 3 C18 C19 H16 CONECT C19 4 N8 C27 C20 H8 CONECT C27 3 C19 O6 O5 CONECT O6 1 C27 CONECT C20 4 C19 C21 H9 H10 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H15 CONECT C26 3 C21 C25 H11 CONECT C23 3 C22 C24 H14 CONECT C25 3 C26 C24 H12 CONECT C24 3 C23 C25 H13 CONECT O5 2 C27 H7 CONECT H2 1 N1 CONECT H3 1 N1 CONECT H4 1 N3 CONECT H1 1 C6 CONECT H26 1 N6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H25 1 N7 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H24 1 C13 CONECT H20 1 C17 CONECT H23 1 C14 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H16 1 N8 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H15 1 C22 CONECT H11 1 C26 CONECT H14 1 C23 CONECT H12 1 C25 CONECT H13 1 C24 CONECT H7 1 O5 END HET 19M 67 HETNAM 19M (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pterid HETNAM 2 19M in-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl HETNAM 3 19M ]amino]-3-phenyl-propanoic acid FORMUL 19M C27 H26 N8 O6 RESIDUE 19N 31 CONECT N1 3 C1 H1 H2 CONECT C1 3 N1 N2 N3 CONECT N2 2 C1 H3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 N4 P H13 CONECT N4 3 C6 H14 H15 CONECT P 4 C6 O1 O3 O2 CONECT O1 2 P H17 CONECT O3 1 P CONECT O2 2 P H18 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 N4 CONECT H15 1 N4 xxCONECT H17 1 O1 xxCONECT H18 1 O2 END HET 19N 31 HETNAM 19N [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid FORMUL 19N C6 H17 N4 O3 P1 RESIDUE 19O 88 CONECT OAC 2 P1 H1 CONECT P1 4 OAC OAD OAA CAW CONECT OAD 2 P1 H2 CONECT OAA 1 P1 CONECT CAW 4 P1 CBK H3 H4 CONECT CBK 3 CAW CBM CBO CONECT CBM 3 CBK CBU CBN CONECT CBU 4 CBM CAU CBG H5 CONECT CAU 4 CBU CBV H6 H7 CONECT CBG 3 CBU CAO CBH CONECT CAO 3 CBG CBC H8 CONECT CBC 3 CAO CBQ CBD CONECT CBQ 4 CBC CAS CAY H9 CONECT CAS 4 CBQ CBR H10 H11 CONECT CAY 3 CBQ CAK CAZ CONECT CAK 3 CAY CAG H12 CONECT CAG 3 CAK CAH H13 CONECT CAH 3 CAG CAL H14 CONECT CAL 3 CAH CAZ H15 CONECT CAZ 3 CAY CAL CBR CONECT CBR 4 CAS CAZ CBD H16 CONECT CBD 3 CBC CBR CAP CONECT CAP 3 CBD CBH H17 CONECT CBH 3 CBG CAP CBV CONECT CBV 4 CAU CBH CBN H18 CONECT CBN 3 CBM CBV CBL CONECT CBL 3 CBN CAX CBP CONECT CAX 4 CBL P2 H19 H20 CONECT P2 4 CAX OAE OAF OAB CONECT OAE 2 P2 H21 CONECT OAF 1 P2 CONECT OAB 2 P2 H22 CONECT CBP 3 CBL CBO CBX CONECT CBO 3 CBK CBP CBW CONECT CBW 4 CBO CAV CBI H23 CONECT CAV 4 CBW CBX H24 H25 CONECT CBX 4 CBP CAV CBJ H26 CONECT CBJ 3 CBX CBI CAR CONECT CBI 3 CBW CBJ CAQ CONECT CAQ 3 CBI CBE H27 CONECT CBE 3 CAQ CBS CBF CONECT CBS 4 CBE CAT CBA H28 CONECT CAT 4 CBS CBT H29 H30 CONECT CBA 3 CBS CAM CBB CONECT CAM 3 CBA CAI H31 CONECT CAI 3 CAM CAJ H32 CONECT CAJ 3 CAI CAN H33 CONECT CAN 3 CAJ CBB H34 CONECT CBB 3 CBA CAN CBT CONECT CBT 4 CAT CBB CBF H35 CONECT CBF 3 CBE CBT CAR CONECT CAR 3 CBJ CBF H36 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CBU CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAO CONECT H9 1 CBQ CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAK CONECT H13 1 CAG CONECT H14 1 CAH CONECT H15 1 CAL CONECT H16 1 CBR CONECT H17 1 CAP CONECT H18 1 CBV CONECT H19 1 CAX CONECT H20 1 CAX xxCONECT H21 1 OAE xxCONECT H22 1 OAB CONECT H23 1 CBW CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CBX CONECT H27 1 CAQ CONECT H28 1 CBS CONECT H29 1 CAT CONECT H30 1 CAT CONECT H31 1 CAM CONECT H32 1 CAI CONECT H33 1 CAJ CONECT H34 1 CAN CONECT H35 1 CBT CONECT H36 1 CAR END HET 19O 88 HETSYN 19O [(1R,5S,9S,16R,20R,24S,28S,35R)-tridecacyclo[22.14.1.1~ HETSYN 2 19O 5,20~.1~9,16~.1~28,35~.0~2,23~.0~4,21~.0~6,19~.0~8,17~. HETSYN 3 19O 0~10,15~.0~25,38~.0~27,36~.0~29,34~]dotetraconta-2(23), HETSYN 4 19O 3,6(19),7,10,12,14,17,21,25(38),26,29,31,33,36-pentadec HETSYN 5 19O aene-3,22-diyldimethanediyl]bis(phosphonic acid) HETNAM 19O Natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20 HETNAM 2 19O ,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen- HETNAM 3 19O 8,19-bisphosphate FORMUL 19O C44 H36 O6 P2 RESIDUE 19P 59 CONECT C1 3 C2 N6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H3 CONECT C9 3 C8 C10 N18 CONECT C10 3 C5 C9 N20 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 N13 H4 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H5 CONECT C16 3 C11 C15 H6 CONECT C17 4 C14 H7 H8 H9 CONECT N18 3 C9 C19 C28 CONECT C19 3 N18 N20 O27 CONECT N20 3 C10 C19 C21 CONECT C21 4 N20 C22 C26 H10 CONECT C22 4 C21 C23 H11 H12 CONECT C23 4 C22 N24 H13 H14 CONECT N24 3 C23 C25 C29 CONECT C25 4 N24 C26 H15 H16 CONECT C26 4 C21 C25 H17 H18 CONECT O27 1 C19 CONECT C28 4 N18 H19 H20 H21 CONECT C29 3 N24 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 O32 C33 H22 CONECT O32 2 C31 H23 CONECT C33 4 C31 H24 H25 H26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C12 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C31 CONECT H23 1 O32 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C33 END HET 19P 59 HETNAM 19P 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl- HETNAM 2 19P 8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][ HETNAM 3 19P 1,5]naphthyridin-2-one FORMUL 19P C24 H26 N6 O3 RESIDUE 19Q 41 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 N3 H1 CONECT N3 3 C2 C5 H2 CONECT C4 3 C1 C5 N9 CONECT C5 3 N3 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H3 CONECT C8 3 C7 N9 C19 CONECT N9 2 C4 C8 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 C13 H4 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H5 CONECT C14 4 C13 H6 H7 H8 CONECT C15 4 C13 C16 C17 O18 CONECT C16 4 C15 H9 H10 H11 CONECT C17 4 C15 H12 H13 H14 CONECT O18 2 C15 H15 CONECT C19 4 C8 C20 C21 H16 CONECT C20 4 C19 C21 H17 H18 CONECT C21 4 C19 C20 H19 H20 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C7 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 END HET 19Q 41 HETNAM 19Q 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H- HETNAM 2 19Q pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19Q C15 H20 N4 O2 RESIDUE 19R 41 CONECT C1 3 C2 N4 H1 CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 C6 CONECT N4 2 C1 C5 CONECT C5 3 N4 C6 N9 CONECT C6 3 N3 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 3 C7 O11 N13 CONECT O11 1 C10 CONECT C12 4 C2 C14 C15 H4 CONECT N13 3 C10 C16 H5 CONECT C14 4 C12 C15 H6 H7 CONECT C15 4 C12 C14 H8 H9 CONECT C16 4 N13 C17 C21 H10 CONECT C17 4 C16 C18 C19 O20 CONECT C18 4 C17 H11 H12 H13 CONECT C19 4 C17 H14 H15 H16 CONECT O20 2 C17 H17 CONECT C21 4 C16 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 C12 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 O20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET 19R 41 HETNAM 19R 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H- HETNAM 2 19R pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19R C15 H20 N4 O2 RESIDUE 19S 48 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 N1 C5 H9 H10 CONECT N7 2 C9 C12 CONECT C8 3 C9 N10 C20 CONECT C9 3 N7 C8 H11 CONECT N10 2 C8 C11 CONECT C11 3 N10 C12 C15 CONECT C12 3 N7 C11 N13 CONECT N13 3 C12 C14 H12 CONECT C14 3 N13 C15 H13 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 H14 CONECT O18 1 C16 CONECT C19 4 N17 C23 C24 H15 CONECT C20 4 C8 C21 C22 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C20 C21 H19 H20 CONECT C23 3 N1 C19 O25 CONECT C24 4 C19 H21 H22 H23 CONECT O25 1 C23 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 N17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 END HET 19S 48 HETNAM 19S 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2- HETNAM 2 19S yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19S C18 H23 N5 O2 RESIDUE 19U 44 CONECT N 3 C15 HN HNA CONECT C15 4 N C14 C1 H15 CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT C1 4 C15 C17 H1 H1A CONECT C17 4 C1 H17 H17A H17B CONECT N1 3 C14 C12 C4 CONECT C12 4 N1 C7 C2 H12 CONECT C7 3 C12 O22 N23 CONECT O22 1 C7 CONECT C2 4 C12 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 19U 44 HETNAM 19U 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinami HETNAM 2 19U de FORMUL 19U C16 H22 Cl1 N3 O2 RESIDUE 19V 87 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 C9 C11 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C1 C5 C8 H7 CONECT C8 4 C6 C10 H8 H9 CONECT C9 4 C4 C10 H10 H11 CONECT C10 4 C8 C9 C7 H12 CONECT C11 3 C4 O1 N2 CONECT C15 3 C16 C12 H13 CONECT C16 3 C15 C17 N4 CONECT C18 4 N3 C19 H14 H15 CONECT C20 3 C21 N5 N3 CONECT C21 3 C20 C22 H16 CONECT C24 3 C23 N5 H17 CONECT C25 4 C26 N6 H18 H19 CONECT C26 4 C25 N7 H20 H21 CONECT C28 4 C27 N6 H22 H23 CONECT C29 4 C31 C32 N7 C30 CONECT C31 4 C29 H24 H25 H26 CONECT C32 4 C29 H27 H28 H29 CONECT N7 3 C26 C29 C27 CONECT C30 4 C29 H31 H32 H33 CONECT C27 4 C28 N7 H34 H35 CONECT N6 3 C25 C28 C23 CONECT C23 3 C24 N6 C22 CONECT C22 3 C21 C23 H36 CONECT N5 2 C20 C24 CONECT N3 3 C18 C20 C17 CONECT C19 4 C18 N4 H37 H38 CONECT C17 3 C16 N3 C14 CONECT C14 3 C17 C13 H39 CONECT C13 3 C14 C12 H40 CONECT C12 3 C15 C13 H41 CONECT N4 3 C16 C19 C33 CONECT C33 3 N4 O2 N1 CONECT O2 1 C33 CONECT N1 3 C1 C33 H42 CONECT C7 4 C2 C10 H43 H44 CONECT O1 1 C11 CONECT N2 3 C11 H45 H46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C15 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C22 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C14 CONECT H40 1 C13 CONECT H41 1 C12 CONECT H42 1 N1 CONECT H43 1 C7 CONECT H44 1 C7 CONECT H45 1 N2 CONECT H46 1 N2 END HET 19V 87 HETNAM 19V 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2 HETNAM 2 19V S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]- HETNAM 3 19V 3,4-dihydroquinoxaline-1(2H)-carboxamide FORMUL 19V C33 H45 N7 O2 RESIDUE 19W 22 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG OE H10 H11 CONECT OE 2 CD NZ CONECT NZ 3 OE H12 H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NZ CONECT H13 1 NZ CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 19W 22 HETNAM 19W 5-(aminooxy)-L-norvaline FORMUL 19W C5 H12 N2 O3 RESIDUE 19X 48 CONECT O29 1 C28 CONECT C28 3 O29 C22 N27 CONECT C22 3 C28 C21 C23 CONECT C21 3 C22 C20 H1 CONECT N27 2 C28 C26 CONECT C26 3 N27 C23 H2 CONECT C23 3 C22 C26 C24 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C20 H4 CONECT C20 3 C21 C25 S19 CONECT S19 2 C20 C10 CONECT C10 3 S19 N11 N9 CONECT N11 2 C10 C2 CONECT C2 3 N11 C3 N1 CONECT N9 2 C10 C8 CONECT C8 3 N9 N13 C3 CONECT N13 3 C8 C17 C14 CONECT C17 4 N13 C16 H5 H6 CONECT C16 4 C17 N18 C15 H7 CONECT N18 3 C16 H8 H9 CONECT C15 4 C16 C14 H11 H12 CONECT C14 4 N13 C15 H13 H14 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 N1 C6 CONECT N1 3 C2 C5 H15 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 H18 H19 H20 CONECT H1 1 C21 CONECT H2 1 C26 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 N18 CONECT H9 1 N18 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 N1 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C7 END HET 19X 48 HETNAM 19X 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H HETNAM 2 19X -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-o HETNAM 3 19X ne FORMUL 19X C20 H19 Cl1 N6 O1 S1 RESIDUE 19Y 36 CONECT O20 1 C19 CONECT C19 3 O20 C5 H1 CONECT C5 3 C19 C1 C4 CONECT C1 3 C5 C21 N2 CONECT C21 4 C1 C22 H2 H3 CONECT C22 4 C21 H4 H5 H6 CONECT C4 3 C5 C6 C3 CONECT C6 3 C4 O17 N7 CONECT O17 2 C6 C18 CONECT C18 4 O17 H7 H8 H9 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 S10 CONECT N9 2 C8 C3 CONECT C3 3 C4 N9 N2 CONECT N2 3 C1 C3 H10 CONECT S10 2 C8 C11 CONECT C11 3 S10 C16 C12 CONECT C16 3 C11 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 N13 H13 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H14 CONECT H1 1 C19 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 N2 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C12 END HET 19Y 36 HETNAM 19Y 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2 HETNAM 2 19Y ,3-d]pyrimidine-5-carbaldehyde FORMUL 19Y C15 H14 N4 O2 S1 RESIDUE 19Z 34 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 HN02 HN0A CONECT N03 3 C09 O20 O21 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C04 C08 CONECT C10 3 N02 C05 O18 CONECT C11 4 N01 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C10 CONECT O19 2 C15 HO19 CONECT O20 1 N03 CONECT O21 1 N03 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET 19Z 34 HETNAM 19Z 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide FORMUL 19Z C14 H13 N3 O4 RESIDUE 1A0 48 CONECT CL1 1 C4 CONECT C4 3 CL1 C5 C3 CONECT C5 3 C4 C6 N1 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C8 C2 CONECT C8 3 C3 N13 N9 CONECT N13 3 C8 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 N18 C15 H9 CONECT N18 3 C16 H10 H11 CONECT C15 4 C16 C14 H13 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S19 CONECT N11 2 C10 C2 CONECT C2 3 N1 C3 N11 CONECT S19 2 C10 C20 CONECT C20 3 S19 C25 C21 CONECT C25 3 C20 N24 H17 CONECT N24 2 C25 C23 CONECT C23 3 N24 N26 C22 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 H18 CONECT C28 3 C27 N29 H19 CONECT N29 2 C28 C22 CONECT C22 3 C23 N29 C21 CONECT C21 3 C20 C22 H20 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 N18 CONECT H11 1 N18 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C21 END HET 1A0 48 HETNAM 1A0 (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsu HETNAM 2 1A0 lfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-am HETNAM 3 1A0 ine FORMUL 1A0 C19 H19 Cl1 N8 S1 RESIDUE 1A1 39 CONECT O9 1 C8 CONECT C8 3 O9 C10 N7 CONECT C10 4 C8 C12 C11 H1 CONECT C12 4 C10 C11 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT N7 3 C8 C6 H6 CONECT C6 3 N7 N1 N5 CONECT N1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 N22 C3 CONECT N22 3 C4 C26 C23 CONECT C26 3 N22 C25 H7 CONECT C25 3 C26 N24 H8 CONECT N24 2 C25 C23 CONECT C23 3 N22 N24 H9 CONECT C3 3 C4 N13 C2 CONECT N13 2 C3 C14 CONECT C14 3 N13 S15 C16 CONECT S15 2 C14 C2 CONECT C2 3 N1 C3 S15 CONECT C16 3 C14 C21 C17 CONECT C21 3 C16 N20 H10 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H11 CONECT C18 3 C19 C17 H12 CONECT C17 3 C16 C18 H13 CONECT H1 1 C10 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C17 END HET 1A1 39 HETNAM 1A1 N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5 HETNAM 2 1A1 ,4-d]pyrimidin-5-yl]cyclopropanecarboxamide FORMUL 1A1 C17 H13 N7 O1 S1 RESIDUE 1A2 52 CONECT C8 4 N8 C13 H81 H82 CONECT C5 3 N6 C4A N18 CONECT N6 2 C5 C7 CONECT C2 3 C1 C3 H2 CONECT C4 3 C3 C4A F9 CONECT C1 3 C2 C8A F10 CONECT C3 3 C2 C4 H3 CONECT C4A 3 C5 C4 C8A CONECT C7 4 N6 N8 C11 C15 CONECT N8 3 C8 C7 C8A CONECT C8A 3 C1 C4A N8 CONECT F9 1 C4 CONECT F10 1 C1 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C7 C14 H151 H152 CONECT C16 3 N13 O17 C19 CONECT O17 1 C16 CONECT N18 3 C5 H181 H182 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C25 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C13 4 C8 H131 H132 H133 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 1A2 52 HETNAM 1A2 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDIN HETNAM 2 1A2 E-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE FORMUL 1A2 C21 H22 F2 N6 O1 RESIDUE 1A3 37 CONECT CAH 3 CAE CAR H1 CONECT CAE 3 CAH CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAI H4 CONECT CAI 3 CAF CAR H5 CONECT CAR 3 CAH CAI CAN CONECT CAN 4 CAR SAW H6 H7 CONECT SAW 4 CAN OAB OAC NAO CONECT OAB 1 SAW CONECT OAC 1 SAW CONECT NAO 3 SAW CAS H8 CONECT CAS 3 NAO CAM CAJ CONECT CAM 3 CAS CAT H9 CONECT CAJ 3 CAS CAG H10 CONECT CAG 3 CAJ CAK H11 CONECT CAK 3 CAG CAT H12 CONECT CAT 3 CAM CAK CAU CONECT CAU 3 CAT CAL NAP CONECT CAL 3 CAU SAQ H13 CONECT SAQ 2 CAL CAV CONECT CAV 3 SAQ OAA NAP CONECT OAA 1 CAV CONECT NAP 3 CAU CAV H14 CONECT H1 1 CAH CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAI CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 NAO CONECT H9 1 CAM CONECT H10 1 CAJ CONECT H11 1 CAG CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 NAP END HET 1A3 37 HETNAM 1A3 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phen HETNAM 2 1A3 ylmethanesulfonamide FORMUL 1A3 C16 H14 N2 O3 S2 RESIDUE 1A4 31 CONECT CAI 3 CAD CAS H1 CONECT CAD 3 CAI CAF H2 CONECT CAF 3 CAD SAN H3 CONECT SAN 2 CAF CAS CONECT CAS 3 CAI SAN SAU CONECT SAU 4 CAS OAB OAC NAL CONECT OAB 1 SAU CONECT OAC 1 SAU CONECT NAL 3 SAU CAP H4 CONECT CAP 3 NAL CAK CAG CONECT CAK 3 CAP CAQ H5 CONECT CAG 3 CAP CAE H6 CONECT CAE 3 CAG CAH H7 CONECT CAH 3 CAE CAQ H8 CONECT CAQ 3 CAK CAH CAR CONECT CAR 3 CAQ CAJ NAM CONECT CAJ 3 CAR SAO H9 CONECT SAO 2 CAJ CAT CONECT CAT 3 SAO OAA NAM CONECT OAA 1 CAT CONECT NAM 3 CAR CAT H10 CONECT H1 1 CAI CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAG CONECT H7 1 CAE CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 NAM END HET 1A4 31 HETNAM 1A4 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophe HETNAM 2 1A4 ne-2-sulfonamide FORMUL 1A4 C13 H10 N2 O3 S3 RESIDUE 1A5 25 CONECT OAC 1 CAL CONECT CAL 3 OAC OAJ NAO CONECT OAJ 2 CAL CAH CONECT CAH 4 OAJ CAI H1 H2 CONECT CAI 4 CAH NAO H3 H4 CONECT NAO 3 CAL CAI CAN CONECT CAN 3 NAO CAF CAG CONECT CAF 3 CAN CAD H5 CONECT CAD 3 CAF CAM H6 CONECT CAM 3 CAD CAK CAE CONECT CAK 3 CAM OAB NAA CONECT OAB 1 CAK CONECT NAA 3 CAK H7 H8 CONECT CAE 3 CAM CAG H9 CONECT CAG 3 CAN CAE H10 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 NAA CONECT H8 1 NAA CONECT H9 1 CAE CONECT H10 1 CAG END HET 1A5 25 HETNAM 1A5 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide FORMUL 1A5 C10 H10 N2 O3 RESIDUE 1A6 27 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAF NAJ CONECT CAF 3 CAM CAN H4 CONECT NAJ 2 CAM OAK CONECT OAK 2 NAJ CAN CONECT CAN 3 CAF OAK CAG CONECT CAG 4 CAN SAL H5 H6 CONECT SAL 2 CAG CAO CONECT CAO 3 SAL NAH NAQ CONECT NAH 2 CAO NAI CONECT NAI 2 NAH CAP CONECT CAP 3 NAI NAQ CAD CONECT NAQ 3 CAO CAP CAE CONECT CAE 3 NAQ CAC H7 CONECT CAC 3 CAE CAB H8 CONECT CAB 3 CAC CAD H9 CONECT CAD 3 CAP CAB H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAE CONECT H8 1 CAC CONECT H9 1 CAB CONECT H10 1 CAD END HET 1A6 27 HETNAM 1A6 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]tr HETNAM 2 1A6 iazolo[4,3-a]pyridine FORMUL 1A6 C11 H10 N4 O1 S1 RESIDUE 1A7 19 CONECT FAB 1 CAJ CONECT CAJ 3 FAB CAE CAL CONECT CAE 3 CAJ CAC H1 CONECT CAC 3 CAE CAD H2 CONECT CAD 3 CAC CAF H3 CONECT CAF 3 CAD CAL H4 CONECT CAL 3 CAJ CAF CAK CONECT CAK 3 CAL CAG NAH CONECT CAG 3 CAK SAI H5 CONECT SAI 2 CAG CAM CONECT CAM 3 SAI OAA NAH CONECT OAA 1 CAM CONECT NAH 3 CAK CAM H6 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 NAH END HET 1A7 19 HETNAM 1A7 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one FORMUL 1A7 C9 H6 F1 N1 O1 S1 RESIDUE 1A8 44 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 4 CAA CAN H4 H5 CONECT CAN 4 CAM CAT H6 H7 CONECT CAT 3 CAN OAB NAO CONECT OAB 1 CAT CONECT NAO 3 CAT CAU H8 CONECT CAU 3 NAO CAJ CAK CONECT CAJ 3 CAU CAV H9 CONECT CAK 3 CAU CAW H10 CONECT CAW 3 CAK CAX CAL CONECT CAX 3 CAW CAI NAQ CONECT CAI 3 CAX SAS H11 CONECT SAS 2 CAI CAZ CONECT CAZ 3 SAS OAC NAQ CONECT OAC 1 CAZ CONECT NAQ 3 CAX CAZ H17 CONECT CAL 3 CAW CAV H12 CONECT CAV 3 CAJ CAL NAP CONECT NAP 3 CAV SBA H13 CONECT SBA 4 NAP OAD OAE CAY CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT CAY 3 SBA SAR CAH CONECT SAR 2 CAY CAG CONECT CAG 3 SAR CAF H14 CONECT CAF 3 CAG CAH H15 CONECT CAH 3 CAY CAF H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 NAO CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAI CONECT H12 1 CAL CONECT H13 1 NAP CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAH CONECT H17 1 NAQ END HET 1A8 44 HETNAM 1A8 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen- HETNAM 2 1A8 2-ylsulfonyl)amino]phenyl}butanamide FORMUL 1A8 C17 H17 N3 O4 S3 RESIDUE 1A9 57 CONECT CAP 4 CAM CBE H1 H2 CONECT CAM 4 CAP CAL H3 H4 CONECT CAL 4 CAM CAN H5 H6 CONECT CAN 4 CAL CAQ H7 H23 CONECT CAQ 4 CAN CBE H8 H24 CONECT CBE 4 CAP CAQ CAR H9 CONECT CAR 4 CBE CAO H10 H11 CONECT CAO 4 CAR CAX H12 H13 CONECT CAX 3 CAO OAA NAS CONECT OAA 1 CAX CONECT NAS 3 CAX CAY H14 CONECT CAY 3 NAS CAI CAJ CONECT CAI 3 CAY CAZ H15 CONECT CAJ 3 CAY CBA H16 CONECT CBA 3 CAJ CBB CAK CONECT CBB 3 CBA CAH NAU CONECT CAH 3 CBB SAW H17 CONECT SAW 2 CAH CBD CONECT CBD 3 SAW OAB NAU CONECT OAB 1 CBD CONECT NAU 3 CBB CBD H25 CONECT CAK 3 CBA CAZ H18 CONECT CAZ 3 CAI CAK NAT CONECT NAT 3 CAZ SBF H19 CONECT SBF 4 NAT OAC OAD CBC CONECT OAC 1 SBF CONECT OAD 1 SBF CONECT CBC 3 SBF SAV CAG CONECT SAV 2 CBC CAF CONECT CAF 3 SAV CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CBC CAE H22 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAQ CONECT H9 1 CBE CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 NAS CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 CAK CONECT H19 1 NAT CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG CONECT H23 1 CAN CONECT H24 1 CAQ CONECT H25 1 NAU END HET 1A9 57 HETNAM 1A9 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)- HETNAM 2 1A9 5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide FORMUL 1A9 C22 H25 N3 O4 S3 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9' CONECT C9' 3 N4 N3 C8' CONECT N3 3 C9' HN31 HN32 CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' N2 H7' CONECT N2 3 C1 C7' C2 CONECT C2 4 N2 O2' C3 H2 CONECT O2' 2 C2 C5 CONECT C3 4 C2 O4' C4 H3 CONECT O4' 2 C3 H4' CONECT C4 4 C3 O3' C5 H4 CONECT O3' 2 C4 H6 CONECT C5 4 O2' C4 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 P1 CONECT P1 4 O2 O1' O9 O3 CONECT O1' 1 P1 CONECT O9 2 P1 HO9 CONECT O3 2 P1 P2 CONECT P2 4 O3 O8 O7 O4 CONECT O8 1 P2 CONECT O7 2 P2 HO7 CONECT O4 2 P2 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C1' CONECT O6 1 C9 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H1 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N1 CONECT N1 3 C6' HN11 HN12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4' 1 O4' CONECT H4 1 C4 CONECT H6 1 O3' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HO9 1 O9 xxCONECT HO7 1 O7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 C4' CONECT H5' 1 C5' CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 1AA 61 HETNAM 1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO HETNAM 2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE FORMUL 1AA C18 H24 N4 O13 P2 RESIDUE 1AB 20 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 C5 HN1 CONECT C5 4 C4 N1 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1AB 20 HETNAM 1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL FORMUL 1AB C5 H11 N1 O3 RESIDUE 1AC 14 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CA HG1 HG2 CONECT CA 4 CB CG C N CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET 1AC 14 HETNAM 1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID FORMUL 1AC C4 H7 N1 O2 RESIDUE 1AD 44 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 C15 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1AD 44 HETNAM 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI HETNAM 2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL 1AD C15 H25 N3 O1 RESIDUE 1AE 24 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O7 H62 CONECT O7 2 C6 P CONECT P 4 O7 O8 O9 O10 CONECT O8 2 P HO8 CONECT O9 1 P CONECT O10 2 P HO10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H62 1 C6 xxCONECT HO10 1 O10 xxCONECT HO8 1 O8 END HET 1AE 24 HETSYN 1AE 2,3-DIKETOHEXANE 1-PHOSPHATE HETNAM 1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE FORMUL 1AE C6 H11 O6 P1 RESIDUE 1AF 69 CONECT C1 4 C2 C5 H34 H35 CONECT C2 4 C1 C3 H37 H36 CONECT C3 4 C2 C4 H39 H38 CONECT C4 4 C3 C5 H41 H40 CONECT C5 4 C1 C4 N6 H42 CONECT N6 3 C5 C7 H43 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H44 H45 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H48 CONECT C13 3 C12 C14 H49 CONECT C10 3 C9 C11 H46 CONECT C11 3 C10 C14 H47 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 C17 C16 CONECT C17 3 C15 O18 H51 CONECT O18 2 C17 C19 CONECT C16 3 C15 C19 H50 CONECT C19 3 O18 C16 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H54 CONECT C24 3 C23 C25 H55 CONECT C21 3 C20 C22 H52 CONECT C22 3 C21 C25 H53 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H56 H57 CONECT N28 3 C26 C29 H58 CONECT C29 4 N28 C30 C33 H59 CONECT C30 4 C29 C31 H60 H61 CONECT C31 4 C30 C32 H62 H63 CONECT C32 4 C31 C33 H64 H65 CONECT C33 4 C29 C32 H67 H66 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H37 1 C2 CONECT H36 1 C2 CONECT H39 1 C3 CONECT H38 1 C3 CONECT H41 1 C4 CONECT H40 1 C4 CONECT H42 1 C5 CONECT H43 1 N6 CONECT H7 1 C7 CONECT H44 1 N8 CONECT H45 1 N8 CONECT H48 1 C12 CONECT H49 1 C13 CONECT H46 1 C10 CONECT H47 1 C11 CONECT H51 1 C17 CONECT H50 1 C16 CONECT H54 1 C23 CONECT H55 1 C24 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H26 1 C26 CONECT H56 1 N27 CONECT H57 1 N27 CONECT H58 1 N28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT H61 1 C30 CONECT H62 1 C31 CONECT H63 1 C31 CONECT H64 1 C32 CONECT H65 1 C32 CONECT H67 1 C33 CONECT H66 1 C33 END HET 1AF 69 HETNAM 1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL 1AF C28 H36 N4 O1 RESIDUE 1AG 65 CONECT C01 3 O01 C02 O03 CONECT O01 2 C01 C21 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT O03 1 C01 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 4 C09 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 O01 C22 H21 H21A CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 O27 H23 H38 CONECT O26 2 C22 HO26 CONECT O27 2 C23 H37 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT H37 1 O27 CONECT H38 1 C23 END HET 1AG 65 HETNAM 1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,1 HETNAM 2 1AG 4-tetraenoate FORMUL 1AG C23 H38 O4 RESIDUE 1AH 86 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT BR 1 C36 CONECT C86 4 C42 H861 H862 H863 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 END HET 1AH 86 HETNAM 1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL 1AH C34 H41 Br1 N4 O6 RESIDUE 1AJ 27 CONECT CAH 4 CAG NAO H1 H9 CONECT CAG 4 CAH CAN H2 H10 CONECT CAN 3 CAG SAK CAM CONECT SAK 2 CAN CAC CONECT CAC 3 SAK CAD H3 CONECT CAD 3 CAC CAM H4 CONECT CAM 3 CAN CAD CAI CONECT CAI 4 CAM NAO H5 H11 CONECT NAO 3 CAH CAI CAL CONECT CAL 3 NAO OAA NAP CONECT OAA 1 CAL CONECT NAP 3 CAL CAE CAF CONECT CAE 3 NAP CAB H6 CONECT CAB 3 CAE NAJ H7 CONECT NAJ 2 CAB CAF CONECT CAF 3 NAP NAJ H8 CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAI CONECT H6 1 CAE CONECT H7 1 CAB CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAI END HET 1AJ 27 HETNAM 1AJ 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1- HETNAM 2 1AJ yl)methanone FORMUL 1AJ C11 H11 N3 O1 S1 RESIDUE 1AK 53 CONECT CL1 1 C06 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N08 CONECT C06 3 CL1 C01 C05 CONECT N08 3 C05 C09 C12 CONECT C09 3 N08 N10 C28 CONECT N10 2 C09 N11 CONECT N11 2 N10 C12 CONECT C12 3 N08 N11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 O27 CONECT N16 2 C15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 O27 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT O27 2 C15 C18 CONECT C28 3 C09 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S34 CONECT C32 3 C31 N33 H32 CONECT N33 2 C28 C32 CONECT S34 4 C31 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H37 H37A H37B CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET 1AK 53 HETNAM 1AK 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)py HETNAM 2 1AK ridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadia HETNAM 3 1AK zol-2-yl}benzonitrile FORMUL 1AK C25 H16 Cl1 N7 O3 S1 RESIDUE 1AL 19 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C8 HN4 CONECT C5 3 O6 O7 C8 CONECT O6 1 C5 CONECT O7 1 C5 CONECT C8 4 N4 C5 N12 H8 CONECT C9 3 O10 N11 N12 CONECT O10 1 C9 CONECT N11 3 C9 H111 H112 CONECT N12 3 C8 C9 H12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 END HET 1AL 19 HETSYN 1AL DIUREIDO-ACETATE HETNAM 1AL ALLANTOATE ION FORMUL 1AL C4 H7 N4 O4 1- RESIDUE 1AM 54 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H3 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H4 H5 CONECT C09 4 C08 N10 H6 H7 CONECT N10 3 C09 C11 H8 CONECT C11 4 N10 C12 H10 H11 CONECT C12 4 N07 C11 H12 H13 CONECT N13 3 C04 C14 H14 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 N21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H15 CONECT N21 3 C18 C22 C25 CONECT C22 3 N21 C23 O30 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 4 N21 C24 H16 H17 CONECT C26 3 C23 C27 H18 CONECT C27 3 C26 C28 O31 CONECT C28 3 C27 C29 H19 CONECT C29 3 C24 C28 H20 CONECT O30 1 C22 CONECT O31 2 C27 C32 CONECT C32 4 O31 H21 H22 H23 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 N10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 N13 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C32 END HET 1AM 54 HETNAM 1AM 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-( HETNAM 2 1AM piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide FORMUL 1AM C22 H22 N6 O3 S1 RESIDUE 1AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 HC3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 F2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET 1AN 14 HETNAM 1AN 2-FLUOROANILINE FORMUL 1AN C6 H6 F1 N1 RESIDUE 1AO 49 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 N21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT N21 3 C18 N22 C29 CONECT N22 2 N21 C23 CONECT C23 3 N22 C24 H17 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 H21 CONECT C29 3 N21 C24 C28 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C28 END HET 1AO 49 HETNAM 1AO 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-th HETNAM 2 1AO iazole-4-carboxamide FORMUL 1AO C21 H20 N6 O1 S1 RESIDUE 1AP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H81 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H52 H51 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H11 CONECT C2' 4 C1' C3' H21 H22 CONECT C3' 4 C4' C2' O3' H31 CONECT O3' 2 C3' HO31 CONECT OP3 2 P H3P CONECT H81 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 xxCONECT H1P 1 OP1 CONECT H52 1 C5' CONECT H51 1 C5' CONECT H4 1 C4' CONECT H11 1 C1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H31 1 C3' CONECT HO31 1 O3' xxCONECT H3P 1 OP3 END HET 1AP 38 HETNAM 1AP 2,6-DIAMINOPURINE NUCLEOTIDE FORMUL 1AP C10 H15 N6 O6 P1 RESIDUE 1AQ 88 CONECT N40 3 C41 C37 H34 CONECT C41 4 N40 H36 H37 H38 CONECT C37 4 N40 C39 C35 H30 CONECT C39 4 C37 H31 H32 H33 CONECT C35 3 C37 O36 N34 CONECT O36 1 C35 CONECT C30 3 O31 C32 N10 CONECT O31 1 C30 CONECT C32 4 C30 N34 C42 H28 CONECT N34 3 C35 C32 H29 CONECT C42 4 C32 C43 C49 H39 CONECT C43 4 C42 C44 H40 H41 CONECT C44 4 C43 C45 H42 H43 CONECT C45 4 C44 F46 F47 C48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT C48 4 C45 C49 H44 H45 CONECT C49 4 C42 C48 H46 H47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O3 H4 H5 CONECT O3 2 C2 C4 CONECT C4 4 O3 C6 C15 H6 CONECT C6 4 C4 C7 H7 H8 CONECT C7 4 C6 C9 N14 H9 CONECT C9 4 C7 N10 H10 H11 CONECT N10 3 C30 C9 C11 CONECT C11 4 N10 C13 C16 H12 CONECT C13 4 C11 N14 H13 H14 CONECT N14 3 C7 C13 C15 CONECT C15 4 C4 N14 H16 H17 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C21 C29 H19 CONECT C21 4 C19 C22 H20 H21 CONECT C22 4 C21 O23 H22 H23 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C27 C29 H27 CONECT C29 3 C19 C24 C28 CONECT H34 1 N40 CONECT H36 1 C41 CONECT H37 1 C41 CONECT H38 1 C41 CONECT H30 1 C37 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H28 1 C32 CONECT H29 1 N34 CONECT H39 1 C42 CONECT H40 1 C43 CONECT H41 1 C43 CONECT H42 1 C44 CONECT H43 1 C44 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 C49 CONECT H47 1 C49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 END HET 1AQ 88 HETNAM 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-me HETNAM 2 1AQ thyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chro HETNAM 3 1AQ men-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-car HETNAM 4 1AQ boxamide FORMUL 1AQ C31 H45 F2 N5 O5 RESIDUE 1AR 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 HM31 HM32 HM33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT HM31 1 CC3 CONECT HM32 1 CC3 CONECT HM33 1 CC3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1AR 30 HETNAM 1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP HETNAM 2 1AR YRANOSE FORMUL 1AR C9 H16 O5 RESIDUE 1AT 74 CONECT C5N 4 C4N H1 H2 C7 CONECT C4N 4 C5N C3N H4 H5 CONECT C3N 4 C4N C2N H6 H7 CONECT C2N 4 C3N C1N H8 H9 CONECT C1N 3 C2N O1N O6 CONECT O1N 1 C1N CONECT O6 2 C1N C6 CONECT C6 4 O6 C5 H10 H11 CONECT C5 4 C6 C4 O5 H12 CONECT C4 4 C5 C3 O4 H13 CONECT C3 4 C4 C2 O3 H14 CONECT C2 4 C3 C1 O2 H15 CONECT C1 4 C2 O5 O1 H16 CONECT O5 2 C5 C1 CONECT O1 2 C1 C2' CONECT C2' 4 O1 C3' O2' C1' CONECT C3' 4 C2' C4' O3' H17 CONECT C4' 4 C3' C5' O4' H18 CONECT C5' 4 C4' O2' C6' H19 CONECT O2' 2 C2' C5' CONECT C6' 4 C5' O6' H20 H21 CONECT O6' 2 C6' H22 CONECT O4' 2 C4' H23 CONECT O3' 2 C3' H24 CONECT C1' 4 C2' O1' H25 H26 CONECT O1' 2 C1' H27 CONECT O2 2 C2 H28 CONECT O3 2 C3 H29 CONECT O4 2 C4 H30 CONECT H1 1 C5N CONECT H2 1 C5N CONECT H4 1 C4N CONECT H5 1 C4N CONECT H6 1 C3N CONECT H7 1 C3N CONECT H8 1 C2N CONECT H9 1 C2N CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C3' CONECT H18 1 C4' CONECT H19 1 C5' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 O6' CONECT H23 1 O4' CONECT H24 1 O3' CONECT H25 1 C1' CONECT H26 1 C1' CONECT H27 1 O1' CONECT H28 1 O2 CONECT H29 1 O3 CONECT H30 1 O4 CONECT C7 4 C5N C8 H3 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 H38 H39 H40 CONECT H3 1 C7 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 END HET 1AT 74 HETNAM 1AT beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyrano HETNAM 2 1AT side FORMUL 1AT C22 H40 O12 RESIDUE 1AU 55 CONECT CBB 3 CAO CBA CAX CONECT CAO 3 CBB CAG HAO CONECT CAG 3 CAO CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAF CBA HAM CONECT CBA 3 CBB CAM CAN CONECT CAN 3 CBA CAI HAN CONECT CAI 3 CAN CAL HAI CONECT CAL 3 CAI CAX HAL CONECT CAX 3 CBB CAL NAS CONECT NAS 3 CAX CAU HNAS CONECT CAU 3 NAS OAE NAT CONECT OAE 1 CAU CONECT NAT 3 CAU CAZ HNAT CONECT CAZ 3 NAT CAQ NBC CONECT CAQ 3 CAZ CAY HAQ CONECT CAY 3 CAQ CBD NAR CONECT CBD 4 CAY CAB CAC CAA CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT CAA 4 CBD HAA HAAA HAAB CONECT NAR 2 CAY NBC CONECT NBC 3 CAZ NAR CAW CONECT CAW 3 NBC CAP CAK CONECT CAP 3 CAW CAV HAP CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAP CAJ NAD CONECT NAD 3 CAV HNAD HNAA CONECT HAO 1 CAO CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HAQ 1 CAQ CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET 1AU 55 HETSYN 1AU 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-n HETSYN 2 1AU aphthalen-1-yl-urea HETNAM 1AU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-na HETNAM 2 1AU phthalen-1-ylurea FORMUL 1AU C24 H25 N5 O1 RESIDUE 1AV 30 CONECT N7 3 C6 H1 H2 CONECT C6 3 N7 N1 N5 CONECT N1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 N8 C3 CONECT N8 3 C4 C12 C9 CONECT C12 3 N8 C11 H3 CONECT C11 3 C12 N10 H4 CONECT N10 2 C11 C9 CONECT C9 3 N8 N10 H5 CONECT C3 3 C4 N13 C2 CONECT N13 2 C3 C14 CONECT C14 3 N13 S15 C16 CONECT S15 2 C14 C2 CONECT C2 3 N1 C3 S15 CONECT C16 3 C14 C21 C17 CONECT C21 3 C16 N20 H6 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C16 C18 H9 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C21 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 END HET 1AV 30 HETNAM 1AV 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4- HETNAM 2 1AV d]pyrimidin-5-amine FORMUL 1AV C13 H9 N7 S1 RESIDUE 1AW 49 CONECT CBB 3 CBA CAX HBB CONECT CBA 3 CBB CAN HBA CONECT CAN 3 CBA CAI HAN CONECT CAI 3 CAN CAL HAI CONECT CAL 3 CAI CAX HAL CONECT CAX 3 CBB CAL NAS CONECT NAS 3 CAX CAU HNAS CONECT CAU 3 NAS OAE NAT CONECT OAE 1 CAU CONECT NAT 3 CAU CAZ HNAT CONECT CAZ 3 NAT CAQ NBC CONECT CAQ 3 CAZ CAY HAQ CONECT CAY 3 CAQ CBD NAR CONECT CBD 4 CAY CAB CAC CAA CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT CAA 4 CBD HAA HAAA HAAB CONECT NAR 2 CAY NBC CONECT NBC 3 CAZ NAR CAW CONECT CAW 3 NBC CAP CAK CONECT CAP 3 CAW CAV HAP CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAP CAJ NAD CONECT NAD 3 CAV HNAD HNAA CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HAQ 1 CAQ CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET 1AW 49 HETSYN 1AW 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-p HETSYN 2 1AW henyl-urea HETNAM 1AW 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-ph HETNAM 2 1AW enylurea FORMUL 1AW C20 H23 N5 O1 RESIDUE 1AX 25 CONECT OAA 2 CAE H1 CONECT CAE 4 OAA CAJ H2 H3 CONECT CAJ 4 CAE OAC CAG H4 CONECT OAC 2 CAJ H5 CONECT CAG 4 CAJ OAI H6 H7 CONECT OAI 2 CAG CAH CONECT CAH 4 OAI CAK H8 H9 CONECT CAK 4 CAH OAD CAF H10 CONECT OAD 2 CAK H11 CONECT CAF 4 CAK OAB H12 H13 CONECT OAB 2 CAF H14 CONECT H1 1 OAA CONECT H2 1 CAE CONECT H3 1 CAE CONECT H4 1 CAJ CONECT H5 1 OAC CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAK CONECT H11 1 OAD CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 OAB END HET 1AX 25 HETNAM 1AX (2R,2'R)-3,3'-oxydipropane-1,2-diol FORMUL 1AX C6 H14 O5 RESIDUE 1AY 70 CONECT C3 3 C5 C4 N2 CONECT C5 3 C3 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C4 3 C3 N25 N9 CONECT N2 2 C3 C1 CONECT CL8 4 C7 H3 H4 H5 CONECT C7 3 C6 CL8 C1 CONECT C1 3 N2 C7 H6 CONECT N25 2 C4 C23 CONECT C23 3 N25 C24 C21 CONECT C24 4 C23 H7 H8 H9 CONECT N9 2 C4 C10 CONECT C10 3 N9 C21 N11 CONECT C21 3 C23 C10 CL2 CONECT CL2 4 C21 H10 H11 H12 CONECT N11 3 C10 C12 H13 CONECT C12 4 N11 C13 H14 H15 CONECT C13 4 C12 C14 N15 H16 CONECT C14 3 C13 C26 C30 CONECT C26 3 C14 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C14 C29 H21 CONECT N15 3 C13 C16 H22 CONECT C16 4 N15 C17 H24 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C17 C19 H28 H29 CONECT C19 4 C18 C31 H30 H31 CONECT C31 3 C19 C36 C32 CONECT C36 3 C31 C35 H32 CONECT C35 3 C36 C34 H33 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H35 CONECT C32 3 C31 C33 H36 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 CL8 CONECT H4 1 CL8 CONECT H5 1 CL8 CONECT H6 1 C1 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 CL2 CONECT H11 1 CL2 CONECT H12 1 CL2 CONECT H13 1 N11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 N15 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C36 CONECT H33 1 C35 CONECT H34 1 C34 CONECT H35 1 C33 CONECT H36 1 C32 END HET 1AY 70 HETNAM 1AY 5-chloro-2-(5-chloropyridin-2-yl)-6-methyl-N-((R)-2-phe HETNAM 2 1AY nyl-2-(4-phenylbutylamino)ethyl)pyrimidin-4-amine FORMUL 1AY C30 H35 N5 RESIDUE 1AZ 47 CONECT O1 1 C5 CONECT C5 3 O1 N1 C6 CONECT N1 3 C5 C4 C15 CONECT C4 4 N1 C3 H41C H42C CONECT C3 3 C4 C2 C16 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C18 CONECT CL1 1 C1 CONECT C16 3 C3 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C1 C17 CL2 CONECT CL2 1 C18 CONECT C6 3 C5 N2 C13 CONECT N2 3 C6 C7 C8 CONECT C7 4 N2 H71C H72C H73C CONECT C8 3 N2 N4 N3 CONECT N4 2 C8 C13 CONECT C13 3 C6 N4 N5 CONECT N5 3 C13 C14 C15 CONECT C14 4 N5 H141 H142 H143 CONECT C15 3 N1 N5 O3 CONECT O3 1 C15 CONECT N3 3 C8 C9 C12 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 C9 O2 H101 H102 CONECT O2 2 C10 C11 CONECT C11 4 O2 C12 H111 H112 CONECT C12 4 N3 C11 H121 H122 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 1AZ 47 HETNAM 1AZ 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3, HETNAM 2 1AZ 7-dihydro-1H-purine-2,6-dione FORMUL 1AZ C18 H19 Cl2 N5 O3 RESIDUE 1B0 59 CONECT O24 1 C23 CONECT C23 3 O24 N4 C25 CONECT N4 3 C23 C5 H4 CONECT C5 4 N4 C13 C6 H5 CONECT C13 3 C5 N15 O14 CONECT N15 3 C13 C17 C16 CONECT C17 3 N15 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 4 N15 H161 H162 H163 CONECT O14 1 C13 CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C25 4 C23 C1 H251 H252 CONECT C1 3 C25 C26 C2 CONECT C26 3 C1 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 N3 CONECT N3 3 C27 C2 H3 CONECT C2 3 C1 N3 C32 CONECT C32 4 C2 H321 H322 H323 CONECT H4 1 N4 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H3 1 N3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 1B0 59 HETNAM 1B0 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHEN HETNAM 2 1B0 YL-L-PHENYLALANINAMIDE FORMUL 1B0 C27 H27 N3 O2 RESIDUE 1B1 45 CONECT C1 4 N1 C4 C5 N17 CONECT N1 2 C1 C2 CONECT C2 3 N1 N3 C18 CONECT C4 4 C1 C13 C12 H4 CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N3 3 C2 H31N H32N CONECT C11 4 C18 H111 H112 H113 CONECT C13 4 C4 C12 H131 H132 CONECT C12 4 C4 C13 H121 H122 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N5 H17 CONECT C19 3 C14 N5 H19 CONECT C21 2 C16 C22 CONECT N17 2 C1 C18 CONECT N5 2 C17 C19 CONECT C18 3 C2 C11 N17 CONECT C22 2 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT H4 1 C4 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 1B1 45 HETNAM 1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyrid HETNAM 2 1B1 in-3-yl)phenyl]-2H-imidazol-4-amine FORMUL 1B1 C21 H20 N4 RESIDUE 1B2 44 CONECT O8 1 C4 CONECT C4 3 O8 C3 N5 CONECT C3 4 C4 C2 N7 H1 CONECT C2 4 C3 C1 O6 H2 CONECT C1 4 C2 H3 H4 H5 CONECT O6 2 C2 H6 CONECT N7 3 C3 H7 H8 CONECT N5 3 C4 S9 H10 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C26 C21 CONECT C26 3 C20 N25 H16 CONECT N25 3 C26 N24 H17 CONECT N24 2 N25 C21 CONECT C21 3 C20 N24 C22 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 N7 CONECT H10 1 N5 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C26 CONECT H17 1 N25 CONECT H18 1 C22 CONECT H19 1 C23 END HET 1B2 44 HETNAM 1B2 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide FORMUL 1B2 C17 H18 N4 O4 S1 RESIDUE 1B3 47 CONECT CL2 1 C25 CONECT C25 3 CL2 N24 N26 CONECT N24 2 C25 C22 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 C21 CONECT N28 3 C27 H1 H2 CONECT C21 3 C27 C22 C20 CONECT C22 3 N24 C21 C23 CONECT C23 3 C22 C18 H3 CONECT C20 3 C21 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C23 C19 C16 CONECT C16 3 C18 C17 C15 CONECT C17 3 C16 C12 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C14 C12 H9 CONECT C12 3 C17 C13 S9 CONECT S9 4 C12 O10 O11 N5 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N5 3 S9 C4 H10 CONECT C4 3 N5 O8 C3 CONECT O8 1 C4 CONECT C3 4 C4 N7 C2 H11 CONECT N7 3 C3 H12 H13 CONECT C2 4 C3 C1 O6 H15 CONECT C1 4 C2 H16 H17 H18 CONECT O6 2 C2 H19 CONECT H1 1 N28 CONECT H2 1 N28 CONECT H3 1 C23 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C17 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 N5 CONECT H11 1 C3 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 O6 END HET 1B3 47 HETNAM 1B3 N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl} HETNAM 2 1B3 -L-threoninamide FORMUL 1B3 C18 H18 Cl1 N5 O4 S1 RESIDUE 1B4 49 CONECT C1 3 C4 C11 C15 CONECT N2 2 C3 C6 CONECT C3 3 N2 C4 H1 CONECT C4 3 C1 C3 N5 CONECT N5 2 C4 C7 CONECT C6 3 N2 C7 N10 CONECT C7 3 N5 C6 C8 CONECT C8 3 C7 C9 C22 CONECT C9 3 C8 N10 H2 CONECT N10 3 C6 C9 H3 CONECT C11 3 C1 C12 H4 CONECT C12 3 C11 C13 O16 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 O20 CONECT C15 3 C1 C14 H5 CONECT O16 2 C12 C17 CONECT C17 4 O16 H6 H7 H8 CONECT O18 2 C13 C19 CONECT C19 4 O18 H9 H10 H11 CONECT O20 2 C14 C21 CONECT C21 4 O20 H12 H13 H14 CONECT C22 3 C8 N23 O24 CONECT N23 3 C22 C25 H15 CONECT O24 1 C22 CONECT C25 4 N23 C26 C27 H16 CONECT C26 4 C25 H17 H18 H19 CONECT C27 4 C25 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C9 CONECT H3 1 N10 CONECT H4 1 C11 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N23 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 END HET 1B4 49 HETNAM 1B4 N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2 HETNAM 2 1B4 ,3-b]pyrazine-7-carboxamide FORMUL 1B4 C19 H22 N4 O4 RESIDUE 1B5 43 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 N3 C10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 3 C2 N15 C18 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H4 CONECT C14 4 N13 C25 C26 H5 CONECT N15 2 C10 N16 CONECT N16 3 N15 C17 C23 CONECT C17 3 N16 C18 C19 CONECT C18 3 C10 C17 C22 CONECT C19 3 C17 C20 H6 CONECT C20 3 C19 C21 CL2 CONECT C21 3 C20 C22 H7 CONECT C22 3 C18 C21 H8 CONECT C23 4 N16 H9 H10 H11 CONECT CL2 1 C20 CONECT C25 4 C14 H12 H13 H14 CONECT C26 4 C14 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N13 CONECT H5 1 C14 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 END HET 1B5 43 HETNAM 1B5 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5 HETNAM 2 1B5 H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 1B5 C18 H17 Cl1 N6 O1 RESIDUE 1B6 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 N4 C10 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 N1 C5 N9 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 N9 H2 CONECT N9 3 C6 C8 H3 CONECT C10 3 C3 N17 C20 CONECT C11 3 C7 N12 O13 CONECT N12 3 C11 C14 H4 CONECT O13 1 C11 CONECT C14 4 N12 C15 C16 C21 CONECT C15 4 C14 H5 H6 H7 CONECT C16 4 C14 H8 H9 H10 CONECT N17 2 C10 C18 CONECT C18 3 N17 N19 H11 CONECT N19 3 C18 C20 C22 CONECT C20 3 C10 N19 C25 CONECT C21 4 C14 H12 H13 H14 CONECT C22 4 N19 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C24 4 C23 C25 H19 H20 CONECT C25 4 C20 C24 H21 H22 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N12 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1B6 47 HETNAM 1B6 N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin HETNAM 2 1B6 -1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 1B6 C18 H22 N6 O1 RESIDUE 1B7 52 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C10 C2 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 CL1 CONECT C7 4 C8 C2 H4 H5 CONECT C8 4 C7 C11 C12 N9 CONECT C10 3 C3 N9 N13 CONECT C11 4 C8 H6 H7 H8 CONECT C12 4 C8 H9 H10 H11 CONECT C15 3 C14 O17 O16 CONECT C18 4 C19 C14 H12 H13 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 H14 CONECT C23 3 C19 C22 C24 CONECT CL1 1 C6 CONECT C2 3 C1 C3 C7 CONECT N9 2 C8 C10 CONECT N13 3 C10 C14 H15 CONECT C14 4 C15 C18 N13 H16 CONECT O17 1 C15 CONECT O16 2 C15 H17 CONECT S21 2 C20 C22 CONECT C22 3 C23 S21 H18 CONECT C24 4 C23 C26 H19 H20 CONECT C26 4 C24 C27 H21 H22 CONECT C27 4 C26 H23 H24 H25 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 N13 CONECT H16 1 C14 CONECT H17 1 O16 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 END HET 1B7 52 HETNAM 1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1B7 -(4-propylthiophen-3-yl)-L-alanine FORMUL 1B7 C21 H25 Cl1 N2 O2 S1 RESIDUE 1B8 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C11 CONECT C5 3 C4 C6 C8 CONECT C11 4 C6 C10 H4 H5 CONECT C10 4 C11 C29 C28 N9 CONECT C29 4 C10 H6 H7 H8 CONECT C28 4 C10 H9 H10 H11 CONECT N9 2 C10 C8 CONECT C8 3 C5 N9 N12 CONECT N12 3 C8 C13 H12 CONECT C13 4 N12 C25 C14 H13 CONECT C25 3 C13 O26 O27 CONECT O26 2 C25 H14 CONECT O27 1 C25 CONECT C14 4 C13 C15 H15 H16 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 BR1 S17 CONECT BR1 1 C16 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H17 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 H18 CONECT N22 3 C21 N23 H19 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H20 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C29 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O26 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C18 CONECT H18 1 C21 CONECT H19 1 N22 CONECT H20 1 C24 END HET 1B8 50 HETNAM 1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chlor HETNAM 2 1B8 o-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine FORMUL 1B8 C21 H20 Br1 Cl1 N4 O2 S1 RESIDUE 1B9 43 CONECT CL1 1 C6 CONECT C6 3 CL1 C5 C1 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C4 C2 C10 CONECT C7 4 C2 C8 H4 H5 CONECT C8 4 C7 C11 C12 N9 CONECT C11 4 C8 H6 H7 H8 CONECT C12 4 C8 H9 H10 H11 CONECT N9 2 C8 C10 CONECT C10 3 C3 N9 N13 CONECT N13 3 C10 C14 H12 CONECT C14 4 N13 C15 C18 H13 CONECT C15 3 C14 O17 O16 CONECT O17 1 C15 CONECT O16 2 C15 H14 CONECT C18 4 C14 C19 H15 H16 CONECT C19 3 C18 C23 C20 CONECT C23 3 C19 BR2 C22 CONECT BR2 1 C23 CONECT C20 3 C19 S21 H17 CONECT S21 2 C20 C22 CONECT C22 3 C23 S21 H18 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 O16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C22 END HET 1B9 43 HETNAM 1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-d HETNAM 2 1B9 ihydroisoquinolin-1-yl)-L-alanine FORMUL 1B9 C18 H18 Br1 Cl1 N2 O2 S1 RESIDUE 1BA 41 CONECT N1 3 C8 N2 HN1 CONECT C4 3 C5 C17 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C16 CONECT C8 4 N1 C7 H81 H82 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 O2 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C4 C16 H17 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C4 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 N1 C9 HN2 CONECT C9 3 C10 N2 O1 CONECT O1 1 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT O2 2 C13 HO2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C7 C17 H16 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H16 1 C16 END HET 1BA 41 HETNAM 1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE FORMUL 1BA C17 H20 N2 O2 RESIDUE 1BB 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C9 4 C3 C10 H4 H5 CONECT C10 4 C9 N11 C27 C28 CONECT N11 2 C10 C12 CONECT C12 3 C4 N11 N13 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 C15 C7 H7 CONECT C15 4 C14 C26 H8 H9 CONECT C27 4 C10 H10 H11 H12 CONECT C28 4 C10 H13 H14 H15 CONECT C7 3 C14 N8 N24 CONECT N8 3 C7 C11 H16 CONECT C11 3 N8 C13 H17 CONECT C13 3 C11 C19 C8 CONECT C19 3 C13 N24 O25 CONECT N24 2 C7 C19 CONECT O25 1 C19 CONECT C26 3 C15 C29 C33 CONECT C29 3 C26 C30 H18 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 C33 H21 CONECT C33 3 C26 C32 H22 CONECT C8 2 C13 N9 CONECT N9 1 C8 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 N13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 N8 CONECT H17 1 C11 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C32 CONECT H22 1 C33 END HET 1BB 53 HETNAM 1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 1BB n-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidin HETNAM 3 1BB e-5-carbonitrile FORMUL 1BB C24 H22 Cl1 N5 O1 RESIDUE 1BC 65 CONECT CL1 1 C1 CONECT C1 3 CL1 C6 C2 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C12 C3 CONECT C12 3 C4 N11 N13 CONECT N11 3 C12 C10 H3 CONECT C10 4 N11 C28 C27 C9 CONECT C28 4 C10 H4 H5 H6 CONECT C27 4 C10 H7 H8 H9 CONECT C9 4 C10 C3 H10 H11 CONECT C3 3 C4 C9 C2 CONECT C2 3 C1 C3 H12 CONECT N13 2 C12 C14 CONECT C14 4 N13 C15 C30 H13 CONECT C15 4 C14 C11 H14 H15 CONECT C11 3 C15 C13 C18 CONECT C13 3 C11 C16 C23 CONECT C16 3 C13 S17 H16 CONECT S17 2 C16 C18 CONECT C18 3 C11 S17 C19 CONECT C19 4 C18 C20 H17 H18 CONECT C20 4 C19 C21 H19 H20 CONECT C21 4 C20 H21 H22 H23 CONECT C23 3 C13 C24 C29 CONECT C24 3 C23 N25 H24 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C29 CONECT C29 3 C23 N26 H26 CONECT C30 3 C14 N31 N35 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 O36 CONECT C33 4 C32 C34 H27 H28 CONECT C34 3 C33 N35 H29 CONECT N35 2 C30 C34 CONECT O36 1 C32 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 N11 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C2 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C29 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 END HET 1BC 65 HETNAM 1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoqu HETNAM 2 1BC inolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4 HETNAM 3 1BC -yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one FORMUL 1BC C27 H29 Cl1 N6 O1 S1 RESIDUE 1BD 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT C15 4 C4 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO14 1 O14 END HET 1BD 28 HETSYN 1BD (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic HETSYN 2 1BD acid HETNAM 1BD 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino) HETNAM 2 1BD oxy]propanoic acid FORMUL 1BD C11 H10 F3 N1 O3 RESIDUE 1BE 59 CONECT CL1 1 C1 CONECT C1 3 CL1 C6 C2 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C12 C3 CONECT C12 3 C4 N11 N13 CONECT N11 2 C12 C10 CONECT C10 4 N11 C28 C27 C9 CONECT C28 4 C10 H3 H4 H5 CONECT C27 4 C10 H6 H7 H8 CONECT C9 4 C10 C3 H9 H10 CONECT C3 3 C4 C9 C2 CONECT C2 3 C1 C3 H11 CONECT N13 3 C12 C14 H12 CONECT C14 4 N13 C15 C7 H13 CONECT C15 4 C14 C11 H14 H15 CONECT C7 3 C14 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 H16 CONECT C11 3 C15 C13 C18 CONECT C13 3 C11 C16 C23 CONECT C16 3 C13 S17 H17 CONECT S17 2 C16 C18 CONECT C18 3 C11 S17 C19 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 4 C20 H22 H23 H24 CONECT C23 3 C13 C24 C29 CONECT C24 3 C23 N25 H25 CONECT N25 3 C24 N26 H26 CONECT N26 2 N25 C29 CONECT C29 3 C23 N26 H27 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C28 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C2 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 O9 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C24 CONECT H26 1 N25 CONECT H27 1 C29 END HET 1BE 59 HETNAM 1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1BE -[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine FORMUL 1BE C24 H27 Cl1 N4 O2 S1 RESIDUE 1BF 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C11 CONECT C5 3 C4 C6 C8 CONECT C11 4 C6 C10 H4 H5 CONECT C10 4 C11 C28 C29 N9 CONECT C28 4 C10 H6 H7 H8 CONECT C29 4 C10 H9 H10 H11 CONECT N9 2 C10 C8 CONECT C8 3 C5 N9 N12 CONECT N12 3 C8 C13 H12 CONECT C13 4 N12 C25 C14 H13 CONECT C25 3 C13 O26 O27 CONECT O26 2 C25 H14 CONECT O27 1 C25 CONECT C14 4 C13 C15 H15 H16 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 S17 H17 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 H19 CONECT N22 3 C21 N23 H20 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H21 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C29 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O26 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 N22 CONECT H21 1 C24 END HET 1BF 50 HETNAM 1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1BF -[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine FORMUL 1BF C21 H21 Cl1 N4 O2 S1 RESIDUE 1BG 83 CONECT N2 3 C1 C3 H4 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C17 C11 H11 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C16 C12 H12 CONECT C16 4 C11 C15 H21 H22 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C13 H17 H18 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H13 H14 CONECT N19 3 C17 C20 C28 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H36 CONECT C33 4 N32 C34 C42 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 H42 H43 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H44 CONECT C39 3 C38 C40 H45 CONECT C40 3 C39 C41 H46 CONECT C41 3 C40 C42 H47 CONECT C42 3 C33 C37 C41 CONECT H4 1 N2 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C40 CONECT H47 1 C41 END HET 1BG 83 HETNAM 1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)ami HETNAM 2 1BG no]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oc HETNAM 3 1BG tahydropyrrolo[1,2-a]pyrazine-3-carboxamide FORMUL 1BG C30 H45 N5 O3 RESIDUE 1BH 67 CONECT C1 4 C21 O1 H11 H12 CONECT C3 3 N1 O1 O2 CONECT O4 1 C7 CONECT O5 2 C9 HO5 CONECT C7 3 O4 C6 N3 CONECT C8 4 C9 N3 C81 H8 CONECT C9 4 O5 C8 CC H9 CONECT C21 3 C1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C41 C5 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 CD C6 CONECT CD 4 N2 CG HD1 HD2 CONECT C6 4 C7 N2 C61 H6 CONECT C61 4 C6 CG H611 H612 CONECT CG 4 CD C61 HG1 HG2 CONECT N3 3 C7 C8 HN3 CONECT C81 4 C8 C82 H811 H812 CONECT C82 3 C81 C83 C87 CONECT C83 3 C82 C84 H83 CONECT C87 3 C82 C86 H87 CONECT C84 3 C83 C85 H84 CONECT C86 3 C87 C85 H86 CONECT C85 3 C84 C86 H85 CONECT CC 4 C9 HC1 HC2 HC3 CONECT O1 2 C1 C3 CONECT C26 3 C21 C25 H26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT O2 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HD1 1 CD CONECT HD2 1 CD CONECT H6 1 C6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN3 1 N3 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H83 1 C83 CONECT H87 1 C87 CONECT H84 1 C84 CONECT H86 1 C86 CONECT H85 1 C85 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 END HET 1BH 67 HETNAM 1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL FORMUL 1BH C26 H33 N3 O5 RESIDUE 1BI 74 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N7 3 C3 C8 C24 CONECT C8 3 N7 C9 C16 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C15 H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 4 C13 C15 H11 H12 CONECT C15 4 C10 C14 H13 H14 CONECT C16 3 C8 C17 C20 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 O19 H16 CONECT O19 2 C18 C20 CONECT C20 3 C16 O19 H17 CONECT C21 3 C1 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 S36 H18 CONECT C24 4 N7 C25 H19 H20 CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C32 CONECT C28 4 N27 C29 H21 H22 CONECT C29 4 C28 O30 H23 H24 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H25 H26 CONECT C32 4 N27 C31 H27 H28 CONECT S36 4 N23 O37 O38 C39 CONECT O37 1 S36 CONECT O38 1 S36 CONECT C39 3 S36 C40 C44 CONECT C40 3 C39 C41 H29 CONECT C41 3 C40 C42 H30 CONECT C42 3 C41 C43 H31 CONECT C43 3 C42 C44 H32 CONECT C44 3 C39 C43 H33 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 N23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C40 CONECT H30 1 C41 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C44 END HET 1BI 74 HETNAM 1BI 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxo HETNAM 2 1BI ethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide FORMUL 1BI C31 H33 N3 O6 S1 RESIDUE 1BJ 42 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N8 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 N17 C19 CONECT N8 3 C2 C9 H3 CONECT C9 4 N8 C10 C14 H4 CONECT C10 4 C9 C11 H5 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 O15 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C9 C13 H12 H13 CONECT O15 2 C12 H14 CONECT C16 3 N17 C18 H15 CONECT N17 2 N7 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 N7 C18 C20 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 O15 CONECT H15 1 C16 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 END HET 1BJ 42 HETNAM 1BJ trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclo HETNAM 2 1BJ hexanol FORMUL 1BJ C17 H19 N5 O1 RESIDUE 1BK 58 CONECT N1 3 C2 C17 H1 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N7 N8 CONECT N7 2 C2 C6 CONECT N8 3 C6 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H4 CONECT C11 3 N8 C12 C16 CONECT C12 3 C10 C11 C13 CONECT C13 3 C12 C14 O24 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C11 C15 H7 CONECT C17 4 N1 C18 C22 H8 CONECT C18 4 C17 C19 H9 H10 CONECT C19 4 C18 C20 H11 H12 CONECT C20 4 C19 C21 O23 H13 CONECT C21 4 C20 C22 H14 H15 CONECT C22 4 C17 C21 H16 H17 CONECT O23 2 C20 H18 CONECT O24 2 C13 C25 CONECT C25 4 O24 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT C27 4 C26 S28 H23 H24 CONECT S28 4 C27 C29 O30 O31 CONECT C29 4 S28 H25 H26 H27 CONECT O30 1 S28 CONECT O31 1 S28 CONECT H1 1 N1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C10 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 O23 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C29 END HET 1BK 58 HETNAM 1BK trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1 HETNAM 2 1BK -yl}pyrimidin-2-yl)amino]cyclohexanol FORMUL 1BK C21 H27 N5 O4 S1 RESIDUE 1BL 82 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 C9 CONECT C5 3 C4 C6 F8 CONECT C4 3 C3 C5 H2 CONECT C10 4 C11 C9 N16 H3 CONECT C11 4 C10 C12 O40 H4 CONECT C12 4 C11 N13 H5 H6 CONECT C9 4 C3 C10 H7 H8 CONECT C1 3 C2 C6 F7 CONECT C6 3 C5 C1 H9 CONECT O24 1 C17 CONECT C17 3 O24 C18 N16 CONECT C18 4 C17 C19 H10 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 4 C19 O41 C21 H14 CONECT O41 2 C20 H15 CONECT C21 3 C20 O23 O22 CONECT O23 1 C21 CONECT O22 2 C21 H16 CONECT N16 3 C10 C17 H17 CONECT F8 1 C5 CONECT F7 1 C1 CONECT O40 2 C11 H18 CONECT N13 3 C12 C14 H19 CONECT C14 4 N13 C29 C25 C30 CONECT C29 4 C14 C28 H21 H22 CONECT C28 4 C29 C27 H23 H24 CONECT C27 4 C28 C26 H25 H26 CONECT C26 4 C27 C25 H27 H28 CONECT C25 4 C14 C26 H29 H30 CONECT C30 3 C14 C35 C31 CONECT C35 3 C30 C34 H31 CONECT C34 3 C35 C36 C33 CONECT C36 4 C34 C39 C38 C37 CONECT C39 4 C36 H32 H33 H34 CONECT C38 4 C36 H35 H36 H37 CONECT C37 4 C36 H38 H39 H40 CONECT C33 3 C34 C32 H41 CONECT C32 3 C33 C31 H42 CONECT C31 3 C30 C32 H43 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C6 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O41 CONECT H16 1 O22 CONECT H17 1 N16 CONECT H18 1 O40 CONECT H19 1 N13 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C35 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H34 1 C39 CONECT H35 1 C38 CONECT H36 1 C38 CONECT H37 1 C38 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C37 CONECT H41 1 C33 CONECT H42 1 C32 CONECT H43 1 C31 END HET 1BL 82 HETNAM 1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]a HETNAM 2 1BL mino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino} HETNAM 3 1BL -2-hydroxy-5-oxopentanoic acid FORMUL 1BL C31 H42 F2 N2 O5 RESIDUE 1BM 61 CONECT O21 2 C17 HO21 CONECT C17 3 O21 C13 C14 CONECT C13 3 C17 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C16 C19 C11 CONECT C19 4 C15 H191 H192 H193 CONECT C14 3 C17 C11 H14 CONECT C11 3 C15 C14 N3 CONECT N3 3 C11 C2 HN3 CONECT C2 3 N3 N1 C9 CONECT N1 2 C2 C5 CONECT C9 3 C2 C8 H9 CONECT C8 3 C9 N10 N6 CONECT N10 3 C8 C27 HN10 CONECT C27 4 N10 C30 H271 H272 CONECT C30 4 C27 N34 H301 H302 CONECT N34 3 C30 C36 C35 CONECT C36 4 N34 C42 H361 H362 CONECT C42 4 C36 H421 H422 H423 CONECT C35 4 N34 C38 H351 H352 CONECT C38 4 C35 H381 H382 H383 CONECT N6 2 C8 C5 CONECT C5 3 N1 N6 N7 CONECT N7 3 C5 C49 C50 CONECT C49 3 N7 C54 C53 CONECT C54 3 C49 C58 H54 CONECT C53 3 C49 N51 C55 CONECT N51 2 C53 C50 CONECT C50 3 N7 N51 H50 CONECT C55 3 C53 C56 H55 CONECT C56 3 C55 C58 H56 CONECT C58 3 C54 C56 H58 CONECT HO21 1 O21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H54 1 C54 CONECT H50 1 C50 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H58 1 C58 END HET 1BM 61 HETNAM 1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL] HETNAM 2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL FORMUL 1BM C24 H29 N7 O1 RESIDUE 1BN 22 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 N2 H2 CONECT N1 3 C1 C3 C4 CONECT C3 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1BN 22 HETSYN 1BN 1-BENZYLIMIDAZOLE HETNAM 1BN 1-BENZYL-1H-IMIDAZOLE FORMUL 1BN C10 H10 N2 RESIDUE 1BO 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 OH H41 H42 CONECT OH 2 C4 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO 1 OH END HET 1BO 15 HETSYN 1BO BUTAN-1-OL HETNAM 1BO 1-BUTANOL FORMUL 1BO C4 H10 O1 RESIDUE 1BP 12 CONECT BR 1 C1 CONECT C1 4 BR C2 H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO21 1 O2 END HET 1BP 12 HETNAM 1BP 1-BROMOPROPANE-2-OL FORMUL 1BP C3 H7 Br1 O1 RESIDUE 1BQ 59 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 S15 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 N10 C14 CONECT N10 3 C9 N12 H7 CONECT N12 2 N10 C13 CONECT C13 3 N12 C14 H8 CONECT C14 3 C9 C13 S15 CONECT S15 4 N2 C14 O16 O17 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 C6 C19 C23 CONECT C19 3 C18 C20 H9 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H11 CONECT C23 3 C18 C22 H12 CONECT C24 3 C21 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C34 CONECT C27 4 N26 C28 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C29 4 C28 C30 C33 H17 CONECT C30 4 C29 C31 H18 H19 CONECT C31 4 C30 O32 H20 H21 CONECT O32 2 C31 H22 CONECT C33 4 C29 C34 H23 H24 CONECT C34 4 N26 C33 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 N10 CONECT H8 1 C13 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 O32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C34 END HET 1BQ 59 HETNAM 1BQ [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-diox HETNAM 2 1BQ ido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)ph HETNAM 3 1BQ enyl]methanone FORMUL 1BQ C24 H26 N4 O4 S1 RESIDUE 1BR 55 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 S27 CONECT C3 3 N2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 3 C6 C8 H6 CONECT C8 4 N7 C9 H7 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C9 C13 H12 CONECT C15 4 C12 C16 C17 C18 CONECT C16 4 C15 H13 H14 H15 CONECT C17 4 C15 H16 H17 H18 CONECT C18 4 C15 H19 H20 H21 CONECT C19 3 C6 C20 H22 CONECT C20 3 C3 C19 C21 CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 N25 CONECT N25 3 C21 N24 C26 CONECT C26 4 N25 H24 H25 H26 CONECT S27 4 N2 C22 O28 O29 CONECT O28 1 S27 CONECT O29 1 S27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 END HET 1BR 55 HETNAM 1BR N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo HETNAM 2 1BR [4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide FORMUL 1BR C22 H26 N4 O2 S1 RESIDUE 1BS 57 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C9 4 C3 C10 H4 H5 CONECT C10 4 C9 N11 C27 C28 CONECT N11 2 C10 C12 CONECT C12 3 C4 N11 N13 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 C15 C7 H7 CONECT C15 4 C14 C26 H8 H9 CONECT C27 4 C10 H10 H11 H12 CONECT C28 4 C10 H13 H14 H15 CONECT C7 3 C14 N8 N24 CONECT N8 3 C7 C16 H16 CONECT C19 3 N24 O25 C8 CONECT N24 2 C7 C19 CONECT O25 1 C19 CONECT C26 3 C15 C29 C33 CONECT C29 3 C26 C30 H17 CONECT C30 3 C29 C31 H18 CONECT C31 3 C30 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C26 C32 H21 CONECT C8 3 C19 C16 C21 CONECT C16 3 N8 C8 C17 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 N20 H23 CONECT N20 2 C18 C21 CONECT C21 3 C8 N20 H24 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 N13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 N8 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C21 END HET 1BS 57 HETNAM 1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 1BS n-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H HETNAM 3 1BS )-one FORMUL 1BS C26 H24 Cl1 N5 O1 RESIDUE 1BT 50 CONECT N01 1 C02 CONECT C02 2 N01 C03 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 C12 CONECT C08 4 C07 H4 H5 H6 CONECT C09 3 C05 C10 H7 CONECT C10 3 C09 C11 C12 CONECT C11 4 C10 H8 H9 H10 CONECT C12 3 C07 C10 N13 CONECT N13 3 C12 C14 H11 CONECT C14 3 N13 N15 N32 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 C20 CONECT N17 3 C16 C18 H12 CONECT C18 3 N17 N19 H13 CONECT N19 2 C18 C20 CONECT C20 3 C16 N19 C21 CONECT C21 3 C20 N22 N32 CONECT N22 3 C21 C23 H15 CONECT C23 3 N22 C24 C31 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 N26 C29 CONECT N26 2 C25 C27 CONECT C27 3 N26 S28 H17 CONECT S28 2 C27 C29 CONECT C29 3 C25 S28 C30 CONECT C30 3 C29 C31 H18 CONECT C31 3 C23 C30 H19 CONECT N32 2 C14 C21 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 N13 CONECT H12 1 N17 CONECT H13 1 C18 CONECT H15 1 N22 CONECT H16 1 C24 CONECT H17 1 C27 CONECT H18 1 C30 CONECT H19 1 C31 END HET 1BT 50 HETNAM 1BT (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-y HETNAM 2 1BT l]amino}-3,5-dimethylphenyl)prop-2-enenitrile FORMUL 1BT C23 H18 N8 S1 RESIDUE 1BU 68 CONECT C4 3 C5 N3 CAP CONECT C5 3 C4 C6 CAS CONECT C6 3 C5 N1 NAY CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAQ CAI CONECT CAQ 3 CBA CBE HAQ CONECT CAI 3 CBA CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CBE HAJ CONECT CBE 3 CAQ CAJ NBK CONECT NBK 3 CBE NAV CBG CONECT NAV 2 NBK CBF CONECT CBF 3 NAV CBL CAR CONECT CBL 4 CBF CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAR 3 CBF CBG HAR CONECT CBG 3 NBK CAR NAX CONECT NAX 3 CBG CAZ HNAX CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAL CAK CONECT CAL 3 CBC CAN HAL CONECT CAN 3 CAL CBD HAN CONECT CAK 3 CBC CAM HAK CONECT CAM 3 CAK CBD HAM CONECT CBD 3 CAN CAM NAY CONECT NAY 3 C6 CBD HNAY CONECT CAS 3 C5 CBB HAS CONECT CBB 3 CAS NAE CAO CONECT NAE 3 CBB HNAE HNAA CONECT CAO 3 CBB CAP HAO CONECT CAP 3 C4 CAO HAP CONECT C2 3 N1 N3 H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAQ 1 CAQ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAR 1 CAR CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HNAY 1 NAY CONECT HAS 1 CAS CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H2 1 C2 END HET 1BU 68 HETSYN 1BU 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-b HETSYN 2 1BU utyl-2-m-tolyl-2H-pyrazol-3-yl)-urea HETNAM 1BU 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 1BU utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 1BU C29 H30 N8 O1 RESIDUE 1BV 109 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C1 C2 S4 C40 CONECT S4 4 C3 O5 O6 N7 CONECT O5 1 S4 CONECT O6 1 S4 CONECT N7 3 S4 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 C12 N15 CONECT C11 4 C10 C12 H6 H7 CONECT C12 4 C10 C11 C13 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 4 C13 C30 H11 H12 CONECT N15 3 C10 C16 H13 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 N22 H14 CONECT C19 4 C18 C20 H15 H16 CONECT C20 4 C19 C21 O41 H17 CONECT C21 4 C20 N22 H18 H19 CONECT N22 3 C18 C21 C23 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N31 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C26 C28 H22 CONECT C28 4 C27 C29 H23 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C14 C29 H26 CONECT N31 3 C25 C32 H27 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 3 C32 N35 C38 CONECT N35 2 C34 N36 CONECT N36 3 N35 C37 C39 CONECT C37 3 N36 C38 H28 CONECT C38 3 C34 C37 H29 CONECT C39 4 N36 H30 H31 H32 CONECT C40 4 C3 H33 H34 H35 CONECT O41 2 C20 C42 CONECT C42 3 O41 C43 C47 CONECT C43 3 C42 C44 H36 CONECT C44 3 C43 N45 O52 CONECT N45 2 C44 C46 CONECT C46 3 N45 C47 C51 CONECT C47 3 C42 C46 C48 CONECT C48 3 C47 C49 H37 CONECT C49 3 C48 C50 H38 CONECT C50 3 C49 C51 O56 CONECT C51 3 C46 C50 C58 CONECT O52 2 C44 C53 CONECT C53 4 O52 C54 C55 H39 CONECT C54 4 C53 H40 H41 H42 CONECT C55 4 C53 H43 H44 H45 CONECT O56 2 C50 C57 CONECT C57 4 O56 H46 H47 H48 CONECT C58 4 C51 H49 H50 H51 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 N15 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 N31 CONECT H28 1 C37 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C40 CONECT H34 1 C40 CONECT H35 1 C40 CONECT H36 1 C43 CONECT H37 1 C48 CONECT H38 1 C49 CONECT H39 1 C53 CONECT H40 1 C54 CONECT H41 1 C54 CONECT H42 1 C54 CONECT H43 1 C55 CONECT H44 1 C55 CONECT H45 1 C55 CONECT H46 1 C57 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C58 CONECT H50 1 C58 CONECT H51 1 C58 END HET 1BV 109 HETNAM 1BV (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2- HETNAM 2 1BV (propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopro HETNAM 3 1BV pyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]am HETNAM 4 1BV ino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodeca HETNAM 5 1BV hydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadec HETNAM 6 1BV ine-14a(5H)-carboxamide FORMUL 1BV C41 H51 N7 O9 S1 RESIDUE 1BW 36 CONECT C1 4 C2 N5 H1 H2 CONECT C2 4 C1 N2 C3 H3 CONECT N2 3 C2 C7 H4 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 C9 H5 H6 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 4 C3 O4 C5 H9 CONECT O4 2 C4 H10 CONECT C5 4 C4 C6 N5 H11 CONECT C6 4 C5 O6 H12 H13 CONECT O6 2 C6 H14 CONECT N5 3 C1 C5 H15 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 H19 H20 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 O6 CONECT H15 1 N5 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 END HET 1BW 36 HETNAM 1BW N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid HETNAM 2 1BW in-3-yl]butanamide FORMUL 1BW C10 H20 N2 O4 RESIDUE 1BX 30 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C07 N CONECT C03 3 C04 N O01 CONECT C04 3 C03 C05 H2 CONECT C05 3 C01 C04 C06 CONECT C06 4 C05 H3 H4 H5 CONECT C07 4 C02 C08 H6 H7 CONECT C08 3 C07 C09 C CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 C12 O02 CONECT C12 3 C11 C H10 CONECT C 3 C08 C12 H11 CONECT N 3 C02 C03 O CONECT O01 1 C03 CONECT O02 2 C11 H12 CONECT O 2 N H13 CONECT H1 1 C01 CONECT H2 1 C04 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C CONECT H12 1 O02 CONECT H13 1 O END HET 1BX 30 HETNAM 1BX 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one FORMUL 1BX C13 H13 N1 O3 RESIDUE 1BY 29 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 C3 CONECT C3 3 C4 N2 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 4 N1 C1 H21 H22 CONECT C1 4 C2 P1 P2 H1 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P2 4 C1 O4 O5 O6 CONECT O4 2 P2 HO4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 END HET 1BY 29 HETNAM 1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC HETNAM 2 1BY ID) FORMUL 1BY C7 H12 N2 O6 P2 RESIDUE 1BZ 29 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N1 C6 CONECT N1 3 C2 C3 O2 CONECT C3 3 N1 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C1 C4 C13 CONECT O1 1 C3 CONECT C6 4 C2 C10 H5 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT C13 4 C5 H12 H13 H14 CONECT O2 2 N1 H15 CONECT H1 1 C1 CONECT H3 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 O2 END HET 1BZ 29 HETNAM 1BZ 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one FORMUL 1BZ C13 H13 N1 O2 RESIDUE 1C0 65 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 3 C03 C06 C30 CONECT C06 3 C05 O07 C34 CONECT O07 2 C06 C08 CONECT C08 3 O07 C09 C30 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 N11 C28 CONECT N11 3 C10 C12 S24 CONECT C12 4 N11 C13 H6 H7 CONECT C13 3 C12 C14 C23 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 C20 CONECT C16 4 C15 O17 H9 H10 CONECT O17 2 C16 B18 CONECT B18 3 O17 O19 C20 CONECT O19 2 B18 H11 CONECT C20 3 C15 B18 C21 CONECT C21 3 C20 F22 C23 CONECT F22 1 C21 CONECT C23 3 C13 C21 H12 CONECT S24 4 N11 C25 O26 O27 CONECT C25 4 S24 H13 H14 H15 CONECT O26 1 S24 CONECT O27 1 S24 CONECT C28 3 C10 C29 C31 CONECT C29 3 C28 C30 H16 CONECT C30 3 C05 C08 C29 CONECT C31 4 C28 C32 C33 H17 CONECT C32 4 C31 C33 H18 H19 CONECT C33 4 C31 C32 H20 H21 CONECT C34 3 C06 C35 C40 CONECT C35 3 C34 C36 H22 CONECT C36 3 C35 C37 H23 CONECT C37 3 C36 F38 C39 CONECT F38 1 C37 CONECT C39 3 C37 C40 H24 CONECT C40 3 C34 C39 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C09 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 O19 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C39 CONECT H25 1 C40 END HET 1C0 65 HETNAM 1C0 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-b HETNAM 2 1C0 enzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-flu HETNAM 3 1C0 orophenyl)-N-methyl-1-benzofuran-3-carboxamide FORMUL 1C0 C28 H25 B1 F2 N2 O6 S1 RESIDUE 1C1 48 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 N03 N28 CONECT N03 3 C02 C04 H3 CONECT C04 4 N03 C05 H4 H5 CONECT C05 4 C04 C06 C13 H6 CONECT C06 4 C05 C07 H7 H8 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H9 CONECT C09 3 C08 C10 H10 CONECT C10 3 C09 C11 H11 CONECT C11 3 C10 C12 H12 CONECT C12 3 C07 C11 C13 CONECT C13 4 C05 C12 N14 H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H15 CONECT C20 3 N19 C21 C27 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 F23 C24 CONECT F23 1 C22 CONECT C24 3 C22 CL1 C26 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H17 CONECT C27 3 C20 C26 H18 CONECT N28 3 C02 H19 H20 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 N03 CONECT H4 1 C04 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H15 1 N19 CONECT H16 1 C21 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 N28 CONECT H20 1 N28 END HET 1C1 48 HETSYN 1C1 [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoy HETSYN 2 1C1 l]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)me HETSYN 3 1C1 thylidene]azanium HETNAM 1C1 amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](ox HETNAM 2 1C1 o)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino) HETNAM 3 1C1 methaniminium FORMUL 1C1 C19 H20 Cl1 F1 N5 O2 1+ RESIDUE 1C2 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C7 C4 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 C10 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 END HET 1C2 49 HETNAM 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL 1C2 C16 H23 N3 O6 S1 RESIDUE 1C3 42 CONECT C2 3 C1 C3 H1 CONECT O2 2 C9 C8 CONECT C4 4 C3 N H2 H3 CONECT C5 3 C6 C3 H4 CONECT C6 3 C5 C8 O1 CONECT C9 4 O2 H5 H6 H7 CONECT C8 3 O2 C6 C1 CONECT C1 3 C2 C8 O20 CONECT O20 2 C1 C10 CONECT C10 4 O20 H8 H9 H10 CONECT O1 2 C6 C7 CONECT C7 4 O1 H11 H12 H13 CONECT C3 3 C2 C4 C5 CONECT N 3 C4 CD CA CONECT CD 4 N CG H15 H16 CONECT CA 4 N CB C H17 CONECT CB 4 CA CG H18 H19 CONECT CG 4 CD CB H20 H21 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H15 1 CD CONECT H16 1 CD CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1C3 42 HETNAM 1C3 1-(3,4,5-trimethoxybenzyl)-L-proline FORMUL 1C3 C15 H21 N1 O5 RESIDUE 1C4 106 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 1 P3B CONECT O9A 2 P3B H10 CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H14 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H15 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P S1P H34 H35 CONECT S1P 2 C2P C8 CONECT CA 4 C CB N2 H36 CONECT C 3 CA OXT O CONECT OXT 2 C H37 CONECT O 1 C CONECT CB 4 CA CG H38 H39 CONECT CG 4 CB CD H40 H41 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H42 CONECT OE2 1 CD CONECT C7 3 C8 O7 N2 CONECT C8 4 S1P C7 H43 H44 CONECT O7 1 C7 CONECT N2 3 CA C7 H45 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A xxCONECT H10 1 O9A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B xxCONECT H14 1 O1A xxCONECT H15 1 O5A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 CA CONECT H37 1 OXT CONECT H38 1 CB CONECT H39 1 CB CONECT H40 1 CG CONECT H41 1 CG CONECT H42 1 OE1 CONECT H43 1 C8 CONECT H44 1 C8 CONECT H45 1 N2 END HET 1C4 106 HETNAM 1C4 (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-puri HETNAM 2 1C4 n-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl] HETNAM 3 1C4 -3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-tri HETNAM 4 1C4 oxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda HETNAM 5 1C4 ~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non- HETNAM 6 1C4 preferred name) FORMUL 1C4 C28 H45 N8 O21 P3 S1 RESIDUE 1C5 80 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N2 H9 CONECT C10 3 C9 N1 O1 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 N3 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O3 O4 CONECT C16 3 C17 N3 O5 CONECT C17 4 C16 C18 N4 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4P CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C26 N4 O6 CONECT C26 4 C25 H261 H262 H263 CONECT N1 3 C10 HN11 HN12 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C12 C16 HN3 CONECT N4 3 C17 C25 HN4 CONECT O1 1 C10 CONECT O2 1 C11 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT O5 1 C16 CONECT O6 1 C25 CONECT O4P 2 C22 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 O4P O1P O2P O3P CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET 1C5 80 HETNAM 1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL HETNAM 2 1C5 METHYL]ALANINYL]-AMINE FORMUL 1C5 C26 H39 N4 O10 P1 RESIDUE 1C6 42 CONECT S 2 CB CF1 CONECT CB 4 S CG H1 H2 CONECT CG 3 CB CD1 N1 CONECT CD1 3 CG C3 CE1 CONECT C3 4 CD1 H3 H4 H5 CONECT CE1 3 CD1 O2 CZ CONECT O2 2 CE1 C2 CONECT C2 4 O2 H6 H7 H8 CONECT CZ 3 CE1 C1 CE2 CONECT C1 4 CZ H9 H10 H11 CONECT CE2 3 CZ N1 H12 CONECT N1 2 CG CE2 CONECT CF1 3 S NV NE1 CONECT NV 3 CF1 CX2 H13 CONECT CX2 3 NV CS2 CE3 CONECT CS2 3 CX2 NE1 CZ2 CONECT NE1 2 CF1 CS2 CONECT CE3 3 CX2 CZ3 H15 CONECT CZ3 3 CE3 O3 CH2 CONECT O3 2 CZ3 C4 CONECT C4 4 O3 H16 H17 H18 CONECT CH2 3 CZ3 CZ2 H19 CONECT CZ2 3 CS2 CH2 H20 CONECT H1 1 CB CONECT H2 1 CB CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 CE2 CONECT H13 1 NV CONECT H15 1 CE3 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 CH2 CONECT H20 1 CZ2 END HET 1C6 42 HETSYN 1C6 omeprazole, prilosec HETNAM 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methy HETNAM 2 1C6 l]sulfanyl}-1H-benzimidazole FORMUL 1C6 C17 H19 N3 O2 S1 RESIDUE 1C7 56 CONECT O18 1 C8 CONECT C8 3 O18 N7 C9 CONECT N7 3 C8 C19 C2 CONECT C19 4 N7 H1 H2 H3 CONECT C2 3 N7 C3 C1 CONECT C9 4 C8 C16 N10 H4 CONECT C16 4 C9 C17 H5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT N10 3 C9 C11 C3 CONECT C11 4 N10 C15 C12 H10 CONECT C15 4 C11 C14 H11 H12 CONECT C14 4 C15 C13 H13 H14 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C3 3 C2 N10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N20 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H19 CONECT N20 3 C5 C24 C21 CONECT C24 3 N20 C23 H20 CONECT C23 3 C24 N22 H21 CONECT N22 2 C23 C21 CONECT C21 3 N20 N22 C25 CONECT C25 3 C21 C30 C26 CONECT C30 3 C25 C29 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C29 C27 H24 CONECT C27 3 C28 C26 H25 CONECT C26 3 C25 C27 H26 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C9 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C1 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C30 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C27 CONECT H26 1 C26 END HET 1C7 56 HETNAM 1C7 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imid HETNAM 2 1C7 azol-1-yl)-7,8-dihydropteridin-6(5H)-one FORMUL 1C7 C23 H26 N6 O1 RESIDUE 1C8 52 CONECT O12 1 C9 CONECT C9 3 O12 N10 C8 CONECT N10 3 C9 C11 C2 CONECT C11 4 N10 H1 H2 H3 CONECT C2 3 N10 C3 C1 CONECT C8 4 C9 C13 N7 H4 CONECT C13 4 C8 C14 H5 H6 CONECT C14 4 C13 H7 H8 H9 CONECT N7 3 C8 C15 C3 CONECT C15 4 N7 C19 C16 H10 CONECT C19 4 C15 C18 H11 H12 CONECT C18 4 C19 C17 H13 H14 CONECT C17 4 C18 C16 H15 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C3 3 C2 N7 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N20 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H19 CONECT N20 3 C5 C24 C21 CONECT C24 3 N20 C23 H20 CONECT C23 3 C24 N22 H21 CONECT N22 2 C23 C21 CONECT C21 3 N20 N22 C25 CONECT C25 3 C21 C29 N26 CONECT C29 3 C25 S28 H22 CONECT S28 2 C29 C27 CONECT C27 3 S28 N26 H23 CONECT N26 2 C25 C27 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C1 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C29 CONECT H23 1 C27 END HET 1C8 52 HETNAM 1C8 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4 HETNAM 2 1C8 -yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one FORMUL 1C8 C20 H23 N7 O1 S1 RESIDUE 1C9 58 CONECT C1 3 C2 C6 N13 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N14 CONECT N14 3 C10 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 CL CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT F21 1 C18 CONECT CL 1 C17 CONECT O11 2 C2 C12 CONECT C12 4 O11 H12 H12A H12B CONECT N13 3 C1 C26 HN13 CONECT C26 3 N13 C24 O27 CONECT C24 3 C26 C23 H24 CONECT C23 3 C24 C25 H23 CONECT C25 4 C23 N33 H25 H25A CONECT N33 3 C25 C30 C34 CONECT O27 1 C26 CONECT C30 4 N33 C31 H161 H17 CONECT C31 4 C30 C32 H18 H191 CONECT C32 4 C31 C33 H201 H21 CONECT C33 4 C32 C34 H22 H231 CONECT C34 4 N33 C33 H241 H251 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN14 1 N14 CONECT HN13 1 N13 CONECT H161 1 C30 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H191 1 C31 CONECT H201 1 C32 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H231 1 C33 CONECT H241 1 C34 CONECT H251 1 C34 END HET 1C9 58 HETSYN 1C9 Dacomitinib HETNAM 1C9 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyqui HETNAM 2 1C9 nazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide FORMUL 1C9 C24 H25 Cl1 F1 N5 O2 RESIDUE 1CA 54 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 O21 H211 H212 CONECT O3 1 C3 CONECT O20 1 C20 CONECT O21 2 C21 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO 1 O21 END HET 1CA 54 HETSYN 1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE HETNAM 1CA DESOXYCORTICOSTERONE FORMUL 1CA C21 H30 O3 RESIDUE 1CB 17 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 C4 N2 H1 CONECT C4 4 C1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C2 C5 H31 H32 CONECT N2 3 C1 HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1CB 17 HETNAM 1CB CYCLOPENTANAMINE FORMUL 1CB C5 H11 N1 RESIDUE 1CC 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' C3' O4' H5 CONECT C3' 4 C4' C2' O3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C4 C21 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H11 H12 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C21 3 C5 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H13 CONECT O3' 2 C3' H14 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 N4 CONECT H12 1 N4 CONECT H13 1 O23 CONECT H14 1 O3' CONECT OP3 2 P H16 xxCONECT H16 1 OP3 END HET 1CC 37 HETNAM 1CC 5-carboxy-2'-deoxycytidine monophosphate FORMUL 1CC C10 H14 N3 O9 P1 RESIDUE 1CD 51 CONECT C1 4 C6 H11A H12 H13A CONECT N2 3 C3 C6 C30 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 O12 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 N2 C5 H6 CONECT C7 3 C8 C9 N10 CONECT C8 3 C7 C11 O12 CONECT C9 3 C7 C13 N14 CONECT N10 2 C7 C15 CONECT C11 3 C8 C16 H11 CONECT O12 2 C4 C8 CONECT C13 3 C9 C16 H13 CONECT N14 3 C9 C17 H14 CONECT C15 3 N10 C17 C18 CONECT C16 3 C11 C13 H16 CONECT C17 3 N14 C15 O19 CONECT C18 3 C15 C20 C21 CONECT O19 1 C17 CONECT C20 3 C18 C22 N23 CONECT C21 3 C18 C24 H21 CONECT C22 3 C20 C25 C26 CONECT N23 3 C20 N27 H23 CONECT C24 3 C21 C26 H24 CONECT C25 3 C22 N27 O29 CONECT C26 3 C22 C24 H26 CONECT N27 3 N23 C25 C28 CONECT C28 4 N27 C30 H281 H282 CONECT O29 1 C25 CONECT C30 4 N2 C28 H301 H302 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1CD 51 HETSYN 1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B, HETSYN 2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7 HETSYN 3 1CD ,8,11,12-TETRAHYDRO-10-METHYL-,(10R,12S) HETNAM 1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC HETNAM 2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2, HETNAM 3 1CD 4,6,17(25),18,20-HEPTAENE-23,26-DIONE FORMUL 1CD C22 H21 N5 O3 RESIDUE 1CE 32 CONECT O20 1 C12 CONECT C12 3 O20 N7 C11 CONECT N7 3 C12 C6 C8 CONECT C6 4 N7 C3 H6 H6A CONECT C3 3 C6 N2 N4 CONECT N2 2 C3 N1 CONECT N4 3 C3 N5 HN4 CONECT N5 2 N4 N1 CONECT N1 2 N2 N5 CONECT C11 3 C12 C13 C10 CONECT C13 3 C11 C16 C14 CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C14 H19 H19A CONECT C14 3 C13 C19 S15 CONECT S15 2 C14 C10 CONECT C10 3 C11 S15 N9 CONECT N9 2 C10 C8 CONECT C8 3 N7 N9 H8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 END HET 1CE 32 HETNAM 1CE 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzoth HETNAM 2 1CE ieno[2,3-d]pyrimidin-4(3H)-one FORMUL 1CE C12 H12 N6 O1 S1 RESIDUE 1CG 52 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C1 H2 CONECT C13 3 C12 O30 N27 CONECT C15 3 C20 C16 C14 CONECT C17 3 C18 C16 H3 CONECT C20 3 C15 C19 H4 CONECT C22 3 C23 O24 N21 CONECT C28 3 C29 C31 N27 CONECT O26 2 C23 H5 CONECT C23 3 C22 O26 O25 CONECT O25 1 C23 CONECT O24 1 C22 CONECT N21 3 C22 C18 H6 CONECT C18 3 C17 N21 C19 CONECT C16 3 C15 C17 H7 CONECT C19 3 C20 C18 H8 CONECT C14 4 C15 C12 H9 H10 CONECT C12 4 C13 C14 S9 H11 CONECT S9 4 C12 O10 O11 N8 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N8 3 C5 S9 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 F7 C1 CONECT F7 1 C2 CONECT C1 3 C6 C2 H14 CONECT O30 2 C13 C29 CONECT C29 3 C28 O30 C34 CONECT C34 3 C29 C33 H15 CONECT C33 3 C34 C32 H16 CONECT C32 3 C33 C31 H17 CONECT C31 3 C28 C32 H18 CONECT N27 2 C13 C28 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 O26 CONECT H6 1 N21 CONECT H7 1 C16 CONECT H8 1 C19 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C12 CONECT H12 1 N8 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C34 CONECT H16 1 C33 CONECT H17 1 C32 CONECT H18 1 C31 END HET 1CG 52 HETNAM 1CG [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)su HETNAM 2 1CG lfamoyl]ethyl}phenyl)amino](oxo)acetic acid FORMUL 1CG C23 H18 F1 N3 O6 S1 RESIDUE 1CH 46 CONECT O17 2 C15 H1 CONECT C15 3 O17 O16 C14 CONECT O16 1 C15 CONECT C14 4 C15 C18 N13 H2 CONECT C18 4 C14 C19 H3 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C23 C21 H7 CONECT C21 3 C22 C20 H8 CONECT C20 3 C19 C21 H9 CONECT N13 3 C14 C10 H10 CONECT C10 3 N13 N9 C3 CONECT N9 2 C10 C8 CONECT C8 4 N9 C12 C11 C7 CONECT C12 4 C8 H11 H12 H13 CONECT C11 4 C8 H14 H15 H16 CONECT C7 4 C8 C2 H17 H18 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H19 CONECT C5 3 C4 C6 H20 CONECT C6 3 C5 C1 H21 CONECT C1 3 C2 C6 H22 CONECT H1 1 O17 CONECT H2 1 C14 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 C21 CONECT H9 1 C20 CONECT H10 1 N13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C1 END HET 1CH 46 HETNAM 1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylal HETNAM 2 1CH anine FORMUL 1CH C20 H22 N2 O2 RESIDUE 1CI 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C5 C2 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET 1CI 19 HETNAM 1CI 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE FORMUL 1CI C9 H7 Cl1 N2 RESIDUE 1CJ 26 CONECT O1 2 C1 H1 CONECT C1 4 O1 O2 C2 H2 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H3 H4 CONECT C10 4 C9 H5 H6 H7 CONECT C2 3 C1 C8 C3 CONECT C8 3 C2 N2 H8 CONECT N2 2 C8 N1 CONECT N1 3 N2 C3 C7 CONECT C3 3 C2 N1 C4 CONECT C7 3 N1 C6 H9 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 C4 H11 CONECT C4 3 C3 C5 H12 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C4 END HET 1CJ 26 HETNAM 1CJ (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol FORMUL 1CJ C10 H12 N2 O2 RESIDUE 1CK 26 CONECT N1I 2 N1K CAP CONECT N1J 3 CAL CAP HN1J CONECT N1K 3 N1I CAM H10 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 1 CAL CONECT BRAC 1 CAN CONECT CAD 3 CAF CAN HAD CONECT CAE 3 CAG CAN HAE CONECT CAF 3 CAD CAO HAF CONECT CAG 3 CAE CAO HAG CONECT CAH 3 CAM CAP HAH CONECT CAL 3 N1J OAB CAO CONECT CAM 3 N1K CAA CAH CONECT CAN 3BRAC CAD CAE CONECT CAO 3 CAF CAG CAL CONECT CAP 3 N1I N1J CAH CONECT HN1J 1 N1J CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT H10 1 N1K END HET 1CK 26 HETNAM 1CK 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide FORMUL 1CK C11 H10 Br1 N3 O1 RESIDUE 1CL 15 CONECT S1 4 FE1 FE2 FE4 FE8 CONECT FE1 3 S1 S2A S3A CONECT FE2 3 S1 S2A S4A CONECT FE3 3 S2A S3A S4A CONECT FE4 3 S1 S3A S4A CONECT FE5 2 S2B S4B CONECT FE6 2 S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1 S3B S4B CONECT S2A 3 FE1 FE2 FE3 CONECT S2B 3 FE5 FE6 FE7 CONECT S3A 3 FE1 FE3 FE4 CONECT S3B 3 FE6 FE7 FE8 CONECT S4A 3 FE2 FE3 FE4 CONECT S4B 3 FE5 FE7 FE8 END HET 1CL 15 HETNAM 1CL FE(8)-S(7) CLUSTER, OXIDIZED FORMUL 1CL Fe8 S7 RESIDUE 1CM 34 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT C33 3 C32 C11 H33 CONECT C32 3 C31 C33 C10 CONECT C41 3 C42 C10 H41 CONECT C42 3 C41 C11 H42 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C11 3 C33 C42 H11 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C10 3 C32 C41 H10 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H33 1 C33 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H13 1 C13 END HET 1CM 34 HETNAM 1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE FORMUL 1CM C15 H16 N2 O1 RESIDUE 1CN 29 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 S3 HN4 CONECT S3 4 N4 O3 O4 C3 CONECT O3 1 S3 CONECT O4 1 S3 CONECT C4 3 C5 C3 H4 CONECT C8 3 C6 C3 H8 CONECT C5 3 C4 C7 F CONECT C7 3 C5 C6 N5 CONECT C6 3 C8 C7 CL CONECT C3 3 S3 C4 C8 CONECT F 1 C5 CONECT CL 1 C6 CONECT N5 3 C7 HN51 HN52 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 1CN 29 HETNAM 1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1, HETNAM 2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1CN C8 H7 Cl1 F1 N5 O4 S3 RESIDUE 1CO 22 CONECT C2 4 C3 C1 H1 H2 CONECT C6 4 C3 H3 H4 H5 CONECT C5 3 C4 O4 O3 CONECT C4 4 C5 C3 H6 H7 CONECT C3 4 C2 C6 C4 O7 CONECT C1 4 C2 S2 H8 H9 CONECT O4 2 C5 H10 CONECT O3 1 C5 CONECT O7 2 C3 H11 CONECT S2 2 C1 H12 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O4 CONECT H11 1 O7 CONECT H12 1 S2 END HET 1CO 22 HETNAM 1CO (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid FORMUL 1CO C6 H12 O3 S1 RESIDUE 1CP 92 CONECT O18 2 C43 H18 CONECT C43 3 O18 O28 C42 CONECT O28 1 C43 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C8 H411 H412 CONECT C8 3 C41 C7 C9 CONECT C7 3 C8 C7A C6 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C9 3 C8 C10 N22 CONECT C10 4 C9 C11 H101 H102 CONECT N22 3 C9 C6 H22 CONECT C6 3 C7 N22 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C4 C1 H21 CONECT C3 3 C4 C31 C2 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O23 O13 CONECT O23 1 C33 CONECT O13 2 C33 H13 CONECT C2 3 C3 C2A C1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C1 3 N21 C2 C20 CONECT C20 4 C1 C19 H201 H202 CONECT C19 3 C20 N24 C18 CONECT N24 3 C19 C16 H24 CONECT C18 3 C19 C61 C17 CONECT C61 4 C18 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O1R O2R CONECT O1R 2 C63 H1R CONECT O2R 1 C63 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 H23 CONECT C11 3 C10 N23 C12 CONECT C12 3 C11 C81 C13 CONECT C81 4 C12 H811 H812 H813 CONECT C13 3 C14 C12 C91 CONECT C91 4 C13 C92 H911 H912 CONECT C92 4 C91 C53 H921 H922 CONECT C53 3 C92 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT H18 1 O18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H22 1 N22 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H13 1 O13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H1R 1 O1R CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 N23 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H1M 1 O1M END HET 1CP 92 HETNAM 1CP COPROPORPHYRIN I FORMUL 1CP C36 H44 N4 O8 RESIDUE 1CQ 44 CONECT CAO 3 CAP CAF H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAY CAR CONECT OAY 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAF H5 CONECT CAF 3 CAO CAS CAB CONECT CAB 3 CAF CAC CAA CONECT CAC 3 CAB CAG NAD CONECT CAG 3 CAC CAT CAX CONECT CAT 3 CAG CAU H6 CONECT CAU 3 CAT CAV H7 CONECT CAV 3 CAU OAZ CAW CONECT OAZ 2 CAV H8 CONECT CAW 3 CAV CAX H9 CONECT CAX 3 CAG CAW H10 CONECT NAD 3 CAC NAE H11 CONECT NAE 2 NAD CAA CONECT CAA 3 CAB NAE NAH CONECT NAH 3 CAA CAI H12 CONECT CAI 3 NAH CAJ CAN CONECT CAJ 3 CAI CAK H13 CONECT CAK 3 CAJ CAL H14 CONECT CAL 3 CAK OBA CAM CONECT OBA 2 CAL H15 CONECT CAM 3 CAL CAN H16 CONECT CAN 3 CAI CAM H17 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAY CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 CAT CONECT H7 1 CAU CONECT H8 1 OAZ CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 NAD CONECT H12 1 NAH CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 OBA CONECT H16 1 CAM CONECT H17 1 CAN END HET 1CQ 44 HETNAM 1CQ 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}d HETNAM 2 1CQ iphenol FORMUL 1CQ C21 H17 N3 O3 RESIDUE 1CR 177 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 O04 H46 H46A H46B CONECT C47 4 C51 O06 H47 H47A CONECT C51 4 C47 O05 H51 H51A CONECT C52 4 C60 O08 H52 H52A CONECT C56 4 C58 O03 H56 H56A CONECT C57 4 O01 H57 H57A H57B CONECT C58 4 C56 O02 H58 H58A CONECT C59 4 O07 H59 H59A H59B CONECT C60 4 C52 O09 H60 H60A CONECT O01 2 C04 C57 CONECT O02 2 C05 C58 CONECT O03 2 C32 C56 CONECT O04 2 C11 C46 CONECT O05 2 C12 C51 CONECT O06 2 C39 C47 CONECT O07 2 C18 C59 CONECT O08 2 C19 C52 CONECT O09 2 C25 C60 CONECT O10 2 C26 C70 CONECT O11 2 C33 CT5 CONECT O12 2 C40 CT3 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT N1 3 S1 HN1 HN1A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 C61 N1 O13 O14 CONECT C70 4 O10 C71 H70 H70A CONECT C71 3 C70 C72 N2 CONECT C72 3 C71 N4 H72 CONECT N2 2 C71 N3 CONECT N3 2 N2 N4 CONECT N4 3 C69 C72 N3 CONECT CT5 4 O11 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 1 CO5 CONECT O52 2 CO5 HO52 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O12 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO52 1 O52 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 END HET 1CR 177 HETSYN 1CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 1CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 1CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3 HETSYN 4 1CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta HETSYN 5 1CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4 HETSYN 6 1CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2 HETSYN 7 1CR ,3-triazole-4,1-diyl)}dipropanoic acid HETNAM 1CR PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 1CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 1CR iazol-1-yl)propanoic acid]-cryptophane-A FORMUL 1CR C74 H74 N10 O18 S1 RESIDUE 1CS 35 CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT O4' 2 C5' C4' CONECT C4' 3 O4' N5' N3' CONECT N5' 2 C4' C6' CONECT C6' 3 N5' C7' N1' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' N10 N3' CONECT N10 3 C2' C9 H10 CONECT C9 3 N10 O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S7 HN8 CONECT S7 4 N8 O7A O7B C2 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT C2 3 S7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL11 CONECT N3' 2 C4' C2' CONECT CL11 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H10 1 N10 CONECT HN8 1 N8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1CS 35 HETNAM 1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5- HETNAM 2 1CS TRIAZIN-2-YL)UREA FORMUL 1CS C12 H12 Cl1 N5 O4 S1 RESIDUE 1CT 38 CONECT OAA 1 CAS CONECT OAB 1 PAY CONECT OAC 2 PAY HOAC CONECT OAD 2 PAY HOAD CONECT FAE 1 CAX CONECT FAF 1 CAX CONECT FAG 1 CAX CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAH CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAH CAT HAL CONECT CAM 3 CAI CAU HAM CONECT CAN 3 CAJ CAV HAN CONECT CAO 3 CAK CAW HAO CONECT CAP 4 OAR CAS HAP HAPA CONECT NAQ 3 CAS CAT HNAQ CONECT OAR 2 CAP CAU CONECT CAS 3 OAA CAP NAQ CONECT CAT 3 CAL NAQ CAV CONECT CAU 3 CAM OAR CAW CONECT CAV 3 CAN CAT CAX CONECT CAW 3 CAO CAU PAY CONECT CAX 4 FAE FAF FAG CAV CONECT PAY 4 OAB OAC OAD CAW xxCONECT HOAC 1 OAC xxCONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ END HET 1CT 38 HETNAM 1CT [2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)ph HETNAM 2 1CT enyl]phosphonic acid FORMUL 1CT C15 H13 F3 N1 O5 P1 RESIDUE 1CU 4 CONECT CU 1 O1 CONECT O1 3 CU HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET 1CU 4 HETNAM 1CU COPPER ION, 1 WATER COORDINATED FORMUL 1CU Cu1 H2 O1 2+ RESIDUE 1CV 104 CONECT C1 4 C2 S2 S1P H1 CONECT C2 4 C1 C3 H2 H2A CONECT S2 2 C1 HS2 CONECT C3 4 C2 C4 C6 O7 CONECT O3 1 C5 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C5 HO4 CONECT C5 3 O3 C4 O4 CONECT C6 4 C3 H6 H6A H6B CONECT O7 2 C3 HO7 CONECT C1' 4 C2' O4' N9A H1' CONECT C10 4 O10 C11 C9P H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5' CONECT S1P 2 C1 C2P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2P 4 S1P C3P H2P H2PA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O7A O8A O9A CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT N4P 3 C3P C5P HN4P CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1A C5' CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3' CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3' HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1' C4A C8A CONECT O9A 2 P3' HO9A CONECT C9P 3 C10 N8P O9P CONECT O9P 1 C9P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HS2 1 S2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO7 1 O7 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2AA 1 C2A xxCONECT HO2A 1 O2A CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3' 1 C3' CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4' 1 C4' xxCONECT HO4A 1 O4A CONECT HN4P 1 N4P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A xxCONECT HO8A 1 O8A CONECT HN8P 1 N8P xxCONECT HO9A 1 O9A END HET 1CV 104 HETNAM 1CV (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin HETNAM 2 1CV -9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]- HETNAM 3 1CV 3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-s HETNAM 4 1CV ulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat HETNAM 5 1CV ricosan-23-oic acid 3,5-dioxide FORMUL 1CV C27 H46 N7 O19 P3 S2 RESIDUE 1CW 18 CONECT O 1 C5 CONECT C5 3 O O1 C4 CONECT O1 2 C5 H1 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C2 C H4 CONECT C6 3 C4 O2 C CONECT O2 2 C6 H5 CONECT C 3 C1 C6 N CONECT N 3 C H6 H7 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 O2 CONECT H6 1 N CONECT H7 1 N END HET 1CW 18 HETNAM 1CW 3-amino-2-hydroxybenzoic acid FORMUL 1CW C7 H7 N1 O3 RESIDUE 1CX 36 CONECT N1 2 C3 C12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 I1 CONECT C7 3 C8 C13 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 F1 CONECT C13 3 C7 O1 N2 CONECT C15 4 C14 O3 H15 H15A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F3 CONECT C3 3 N1 C4 C2 CONECT I1 1 C6 CONECT C9 3 C8 C10 H9 CONECT C11 4 C10 C12 F2 H11 CONECT C12 3 N1 C7 C11 CONECT F1 1 C10 CONECT F2 1 C11 CONECT F3 1 C2 CONECT O1 1 C13 CONECT N2 3 C13 O2 HN2 CONECT O2 2 N2 C14 CONECT C14 4 C15 O2 H14 H14A CONECT O3 2 C15 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO3 1 O3 END HET 1CX 36 HETNAM 1CX (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2 HETNAM 2 1CX -hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide FORMUL 1CX C15 H12 F3 I1 N2 O3 RESIDUE 1CY 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 3 C4 C6 C11 CONECT C6 4 N1 N5 C9 C10 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT C9 4 C6 H9 H9A H9B CONECT C10 4 C6 H10 H10A H10B CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CL17 1 C14 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 1CY 31 HETSYN 1CY Cycloguanil HETNAM 1CY 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triaz HETNAM 2 1CY ine-2,4-diamine FORMUL 1CY C11 H14 Cl1 N5 RESIDUE 1CZ 102 CONECT O4 2 C5 H1 CONECT C5 3 O4 O3 C4 CONECT O3 1 C5 CONECT C4 4 C5 C3 H2 H3 CONECT C3 4 C4 O7 C6 C2 CONECT O7 2 C3 H4 CONECT C6 4 C3 H5 H6 H7 CONECT C2 4 C3 C1 H8 H9 CONECT C1 3 C2 S2P S1P CONECT S2P 1 C1 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H10 H11 CONECT C3P 4 C2P N4P H12 H13 CONECT N4P 3 C3P C5P H14 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H15 H16 CONECT C7P 4 C6P N8P H17 H18 CONECT N8P 3 C7P C9P H19 CONECT C9P 3 N8P O9P C10 CONECT O9P 1 C9P CONECT C10 4 C9P O10 C11 H20 CONECT O10 2 C10 H21 CONECT C11 4 C10 C13 C14 C12 CONECT C13 4 C11 H22 H23 H24 CONECT C14 4 C11 H25 H26 H27 CONECT C12 4 C11 O6A H28 H29 CONECT O6A 2 C12 P2A CONECT P2A 4 O6A O5A O4A O3A CONECT O5A 1 P2A CONECT O4A 2 P2A H30 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5' CONECT O1A 2 P1A H31 CONECT O2A 1 P1A CONECT O5' 2 P1A C5' CONECT C5' 4 O5' C4' H32 H33 CONECT C4' 4 C5' C3' O4' H34 CONECT C3' 4 C4' O3' C2' H35 CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O9A O8A O7A CONECT O9A 1 P3' CONECT O8A 2 P3' H36 CONECT O7A 2 P3' H37 CONECT C2' 4 C3' O2' C1' H38 CONECT O2' 2 C2' H39 CONECT C1' 4 C2' O4' N9A H40 CONECT O4' 2 C4' C1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H41 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H42 H43 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H44 CONECT N3A 2 C4A C2A CONECT H1 1 O4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 O7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C2P CONECT H11 1 C2P CONECT H12 1 C3P CONECT H13 1 C3P CONECT H14 1 N4P CONECT H15 1 C6P CONECT H16 1 C6P CONECT H17 1 C7P CONECT H18 1 C7P CONECT H19 1 N8P CONECT H20 1 C10 CONECT H21 1 O10 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C12 CONECT H29 1 C12 xxCONECT H30 1 O4A xxCONECT H31 1 O1A CONECT H32 1 C5' CONECT H33 1 C5' CONECT H34 1 C4' CONECT H35 1 C3' xxCONECT H36 1 O8A xxCONECT H37 1 O7A CONECT H38 1 C2' CONECT H39 1 O2' CONECT H40 1 C1' CONECT H41 1 C8A CONECT H42 1 N6A CONECT H43 1 N6A CONECT H44 1 C2A END HET 1CZ 102 HETNAM 1CZ (3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9- HETNAM 2 1CZ yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5 HETNAM 3 1CZ ,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thio HETNAM 4 1CZ xo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos HETNAM 5 1CZ an-23-oic acid 3,5-dioxide FORMUL 1CZ C27 H44 N7 O19 P3 S2 RESIDUE 1D2 63 CONECT O2 2 C10 H22O CONECT C10 4 O2 C9 C11 H10 CONECT C9 4 C10 O3 O1 H9 CONECT O3 2 C9 C15 CONECT C15 4 O3 C16 C14 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C14 4 C15 C11 H141 H142 CONECT C11 4 C10 C14 N H11 CONECT N 3 C11 C12 C13 CONECT C12 4 N H121 H122 H123 CONECT C13 4 N H131 H132 H133 CONECT O1 2 C9 C8 CONECT C8 4 O1 C7 C17 H8 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C20 H11C H12C CONECT C20 4 C1 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C8 C18 H171 H172 CONECT H22O 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H123 1 C12 END HET 1D2 63 HETNAM 1D2 CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XY HETNAM 2 1D2 LO-HEXOPYRANOSIDE FORMUL 1D2 C20 H39 N1 O3 RESIDUE 1D4 66 CONECT O3 2 C12 H3 CONECT C12 4 O3 C5 C9 H12 CONECT C5 4 C12 O2 O1 H5 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 C8 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 C9 H81C H82C CONECT C9 4 C12 C8 N H9 CONECT N 3 C9 C10 C11 CONECT C10 4 N H101 H102 H103 CONECT C11 4 N H111 H112 H113 CONECT O1 2 C5 C4 CONECT C4 4 O1 C13 C3 H4 CONECT C13 4 C4 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C1 H211 H212 CONECT C1 4 C21 C2 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C4 C2 H31C H32C CONECT H3 1 O3 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET 1D4 66 HETNAM 1D4 CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-X HETNAM 2 1D4 YLO-HEXOPYRANOSIDE FORMUL 1D4 C21 H41 N1 O3 RESIDUE 1DA 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 C1 CONECT N6 3 C6 HN61 HN62 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1 1 C1 CONECT H2 1 C2 END HET 1DA 33 HETNAM 1DA 1-DEAZA-ADENOSINE FORMUL 1DA C11 H14 N4 O4 RESIDUE 1DB 36 CONECT O3 1 S CONECT S 4 O3 O1 O2 C1 CONECT O1 2 S H1 CONECT O2 1 S CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 1DB 36 HETSYN 1DB DECANE-1-SULFONIC ACID HETNAM 1DB 1-DECANE-SULFONIC-ACID FORMUL 1DB C10 H22 O3 S1 RESIDUE 1DF 22 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 H1 CONECT CO2 3 C1 CM2 H2 CONECT CM1 3 CO1 CZ N CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM H3 H4 H5 CONECT O1 2 CC H6 CONECT O2 1 CC CONECT O3 2 CZ H7 CONECT N 3 CM1 O11 O22 CONECT O11 1 N CONECT O22 1 N CONECT H1 1 CO1 CONECT H2 1 CO2 CONECT H3 1 CV CONECT H4 1 CV CONECT H5 1 CV CONECT H6 1 O1 CONECT H7 1 O3 END HET 1DF 22 HETNAM 1DF 4-hydroxy-3-methoxy-5-nitrobenzoic acid FORMUL 1DF C8 H7 N1 O6 RESIDUE 1DG 89 CONECT CAT 3 CAR CBN HAT CONECT CAR 3 CAT NAZ HAR CONECT NAZ 2 CAR CAS CONECT CAS 3 NAZ CAU HAS CONECT CAU 3 CAS CBN HAU CONECT CBN 3 CAT CAU CBK CONECT CBK 3 CBN OAD CBT CONECT OAD 1 CBK CONECT CBT 4 CBK CBL CAO HBT CONECT CBL 3 CBT CAQ CBJ CONECT CAQ 3 CBL NBZ HAQ CONECT CBJ 3 CBL OAC NAA CONECT OAC 1 CBJ CONECT NAA 3 CBJ HAA1 HAA2 CONECT CAO 3 CBT CAP HAO CONECT CAP 3 CAO NBZ HAP CONECT NBZ 3 CAQ CAP C1' CONECT C1' 4 NBZ O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAM OAF OBI CONECT OAM 2 PCC HAM CONECT OAF 1 PCC CONECT OBI 2 PCC PCD CONECT PCD 4 OBI OAN OAG OBE CONECT OAN 2 PCD HAN CONECT OAG 1 PCD CONECT OBE 2 PCD CAY CONECT CAY 4 OBE CBV HAY1 HAY2 CONECT CBV 4 CAY OBG CBS HBV CONECT OBG 2 CBV CBY CONECT CBS 4 CBV OAJ CBW HBS CONECT OAJ 2 CBS HAJ CONECT CBW 4 CBS OBH CBY HBW CONECT OBH 2 CBW PCB CONECT PCB 4 OBH OAK OAL OAE CONECT OAK 2 PCB HAK CONECT OAL 2 PCB HAL CONECT OAE 1 PCB CONECT CBY 4 OBG CBW N9 HBY CONECT N9 3 CBY C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HAM 1 OAM xxCONECT HAN 1 OAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAJ 1 OAJ CONECT HBW 1 CBW xxCONECT HAK 1 OAK xxCONECT HAL 1 OAL CONECT HBY 1 CBY CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 1DG 89 HETNAM 1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT HETNAM 2 1DG IDE FORMUL 1DG C27 H33 N8 O18 P3 RESIDUE 1DH 10 CONECT NAD 2 CAC CAF CONECT CAC 3 NAD CAG H1 CONECT CAG 3 CAC CLG SAE CONECT CLG 1 CAG CONECT SAE 2 CAG CAF CONECT CAF 3 NAD SAE NAA CONECT NAA 3 CAF H2 H3 CONECT H1 1 CAC CONECT H2 1 NAA CONECT H3 1 NAA END HET 1DH 10 HETNAM 1DH 5-chloro-1,3-thiazol-2-amine FORMUL 1DH C3 H3 Cl1 N2 S1 RESIDUE 1DI 38 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C12 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 CL11 CONECT CL11 1 C10 CONECT C12 3 C2 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C22 CONECT C15 4 N14 C16 H15 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 N14 C21 H22 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H16 1 C22 END HET 1DI 38 HETNAM 1DI (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-i HETNAM 2 1DI soindol-2-yl)propan-1-one FORMUL 1DI C17 H16 Cl2 N2 O1 RESIDUE 1DJ 18 CONECT CAG 3 CAE CAI H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAF CAI H5 CONECT CAI 3 CAG CAH CAJ CONECT CAJ 4 CAI OAB CAC H6 CONECT OAB 2 CAJ H7 CONECT CAC 2 CAJ CAA CONECT CAA 2 CAC H8 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 OAB CONECT H8 1 CAA END HET 1DJ 18 HETNAM 1DJ (1R)-1-phenylprop-2-yn-1-ol FORMUL 1DJ C9 H8 O1 RESIDUE 1DM 75 CONECT C21 4 C22 N20 H211 H212 CONECT C22 4 C21 O22 H221 H222 CONECT O22 2 C22 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 N20 H241 H242 CONECT N20 3 C21 C24 C20 CONECT C20 4 N20 C19 H201 H202 CONECT C19 4 C20 C30 N18 H19 CONECT C30 4 C19 N19 H301 H302 CONECT N19 3 C30 C25 C28 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 O23 H261 H262 CONECT O23 2 C26 C27 CONECT C27 4 O23 C28 H271 H272 CONECT C28 4 N19 C27 H281 H282 CONECT N18 3 C19 C13 H18 CONECT C13 3 N18 O17 C11 CONECT O17 1 C13 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 C8 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 1DM 75 HETNAM 1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT HETNAM 2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN HETNAM 3 1DM -2-YLOXY)-BENZAMIDE FORMUL 1DM C24 H36 N4 O11 RESIDUE 1DO 39 CONECT O2S 2 C1 H2S CONECT C1 4 O2S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H2S 1 O2S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 1DO 39 HETNAM 1DO 1-DODECANOL FORMUL 1DO C12 H26 O1 RESIDUE 1DP 38 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 1DP 38 HETSYN 1DP 3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b HETSYN 2 1DP ]pyridin-7-amine HETNAM 1DP N1-deaza-adenosine-5'-monophosphate FORMUL 1DP C11 H15 N4 O7 P1 RESIDUE 1DQ 12 CONECT FAA 1 CAI CONECT CAI 4 FAA FAB FAC CAH CONECT FAB 1 CAI CONECT FAC 1 CAI CONECT CAH 3 CAI CAE NAF CONECT CAE 3 CAH NAG H1 CONECT NAG 2 CAE CAD CONECT CAD 3 NAG NAF H3 CONECT NAF 3 CAH CAD H4 CONECT H1 1 CAE CONECT H3 1 CAD CONECT H4 1 NAF END HET 1DQ 12 HETNAM 1DQ 5-(trifluoromethyl)-1H-imidazole FORMUL 1DQ C4 H3 F3 N2 RESIDUE 1DR 28 CONECT CAA 3 CAB CAF NAI CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH CAJ CONECT CAH 3 CAG NAI CAM CONECT NAI 3 CAA CAH HNAI CONECT CAJ 3 CAG CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM CAN CONECT CAM 3 CAH CAL NAP CONECT CAN 3 CAL CAO CAQ CONECT CAO 3 CAN NAP HAO CONECT NAP 3 CAM CAO HNAP CONECT CAQ 3 CAN OAR HAQ CONECT OAR 1 CAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HAQ 1 CAQ END HET 1DR 28 HETNAM 1DR 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde FORMUL 1DR C15 H10 N2 O1 RESIDUE 1DS 74 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 C4 O5 H4 CONECT C4 4 C5 C3 O4 H5 CONECT C3 4 C4 C2 O3 H6 CONECT C2 4 C3 C1 O2 H7 CONECT C1 4 C2 O5 O1 H8 CONECT O5 2 C5 C1 CONECT O1 2 C1 C2' CONECT C2' 4 O1 C3' O2' C1' CONECT C3' 4 C2' C4' O3' H9 CONECT C4' 4 C3' C5' O4' H10 CONECT C5' 4 C4' O2' C6' H11 CONECT O2' 2 C2' C5' CONECT C6' 4 C5' O6' H12 H13 CONECT O6' 2 C6' H14 CONECT O4' 2 C4' H15 CONECT O3' 2 C3' H16 CONECT C1' 4 C2' O1' H17 H18 CONECT O1' 2 C1' C1N CONECT O2 2 C2 H19 CONECT O3 2 C3 H20 CONECT O4 2 C4 H21 CONECT C1N 3 O1' C2N O1N CONECT C2N 4 C1N C3N H22 H23 CONECT O1N 1 C1N CONECT C3N 4 C2N C4N H24 H25 CONECT C4N 4 C3N C5N H26 H27 CONECT C5N 4 C4N H28 H29 C7 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C6' CONECT H13 1 C6' CONECT H14 1 O6' CONECT H15 1 O4' CONECT H16 1 O3' CONECT H17 1 C1' CONECT H18 1 C1' CONECT H19 1 O2 CONECT H20 1 O3 CONECT H21 1 O4 CONECT H22 1 C2N CONECT H23 1 C2N CONECT H24 1 C3N CONECT H25 1 C3N CONECT H26 1 C4N CONECT H27 1 C4N CONECT H28 1 C5N CONECT H29 1 C5N CONECT C7 4 C5N C8 H30 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 H38 H39 H40 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 END HET 1DS 74 HETNAM 1DS 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranosi HETNAM 2 1DS de FORMUL 1DS C22 H40 O12 RESIDUE 1DT 42 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 N3 H1 CONECT N3 3 C2 C5 H2 CONECT C4 3 C1 C5 N9 CONECT C5 3 N3 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H3 CONECT C8 3 C7 N9 O18 CONECT N9 2 C4 C8 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 C13 H4 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H5 CONECT C14 4 C13 C16 C17 H6 CONECT C15 4 C13 H7 H8 H9 CONECT C16 4 C14 C17 H10 H11 CONECT C17 4 C14 C16 H12 H13 CONECT O18 2 C8 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C19 C23 H18 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C7 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 1DT 42 HETNAM 1DT N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b] HETNAM 2 1DT pyrazine-7-carboxamide FORMUL 1DT C18 H18 N4 O2 RESIDUE 1DU 16 CONECT CAD 3 CAB NAH H1 CONECT CAB 3 CAD CAC H2 CONECT CAC 3 CAB NAG H3 CONECT NAG 2 CAC NAH CONECT NAH 3 CAD NAG CAF CONECT CAF 4 NAH CAE H4 H5 CONECT CAE 4 CAF OAA H6 H7 CONECT OAA 2 CAE H8 CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 OAA END HET 1DU 16 HETNAM 1DU 2-(1H-pyrazol-1-yl)ethanol FORMUL 1DU C5 H8 N2 O1 RESIDUE 1DV 15 CONECT FAB 1 CAJ CONECT CAJ 4 FAB FAC FAD CAI CONECT FAC 1 CAJ CONECT FAD 1 CAJ CONECT CAI 3 CAJ CAE NAF CONECT CAE 3 CAI CAH H1 CONECT CAH 3 CAE CAA NAG CONECT CAA 4 CAH H2 H3 H4 CONECT NAG 3 CAH NAF H5 CONECT NAF 2 CAI NAG CONECT H1 1 CAE CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 NAG END HET 1DV 15 HETNAM 1DV 5-methyl-3-(trifluoromethyl)-1H-pyrazole FORMUL 1DV C5 H5 F3 N2 RESIDUE 1DW 15 CONECT OAA 1 CAD CONECT CAD 3 OAA CAJ H1 CONECT CAJ 3 CAD CAI CAG CONECT CAI 3 CAJ BR1 CAF CONECT BR1 1 CAI CONECT CAF 3 CAI CAE H2 CONECT CAE 3 CAF CAH H3 CONECT CAH 3 CAE OAB CAG CONECT OAB 2 CAH H4 CONECT CAG 3 CAJ CAH H5 CONECT H1 1 CAD CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 OAB CONECT H5 1 CAG END HET 1DW 15 HETNAM 1DW 2-bromo-5-hydroxybenzaldehyde FORMUL 1DW C7 H5 Br1 O2 RESIDUE 1DX 78 CONECT FAA 1 CAC CONECT OAA 1 CBG CONECT CAB 3 CAC CAE HAB CONECT OAB 2 CBH H2 CONECT CAC 3 FAA CAB CAD CONECT OAC 2 CBG H3 CONECT CAD 3 CAC CBN HAD CONECT OAD 1 CBH CONECT CAE 3 CAB CBO HAE CONECT FAE 1 CAI CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAI CZD CONECT CAI 4 FAE CAH FAJ FAK CONECT CAJ 3 CAG CBI HAJ CONECT FAJ 1 CAI CONECT CAK 3 CBI CZD HAK CONECT FAK 1 CAI CONECT CAN 3 CAP CBJ HAN CONECT CAO 3 CAQ CBJ HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAO CBK HAQ CONECT CAR 3 CAT CBL HAR CONECT CAS 3 CAU CBL HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CAS CBM HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBB HAW HAWA CONECT CAX 4 CAV CBG HAX HAXA CONECT CBA 4 CBC CBN HBA HBAA CONECT CBB 4 CAW NBP HBB HBBA CONECT CBC 4 CBA NBP HBC HBCA CONECT CBD 4 OBF CBK HBD HBDA CONECT CBE 4 CBL NBP HBE HBEA CONECT OBF 2 CBD CBO CONECT CBG 3 OAA OAC CAX CONECT CBH 3 OAB OAD CBM CONECT CBI 3 CAJ CAK CBJ CONECT CBJ 3 CAN CAO CBI CONECT CBK 3 CAP CAQ CBD CONECT CBL 3 CAR CAS CBE CONECT CBM 3 CAT CAU CBH CONECT CBN 3 CAD CBA CBO CONECT CBO 3 CAE OBF CBN CONECT NBP 3 CBB CBC CBE CONECT CZD 3 CAH CAK HZD CONECT HAB 1 CAB CONECT H2 1 OAB CONECT H3 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HZD 1 CZD END HET 1DX 78 HETNAM 1DX 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethy HETNAM 2 1DX l)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzo HETNAM 3 1DX ic acid FORMUL 1DX C35 H33 F4 N1 O5 RESIDUE 1DY 55 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 C9 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 H10 CONECT C12 3 N3 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C17 H12 CONECT C15 3 C12 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 O3 N4 CONECT O3 1 C18 CONECT N4 3 C18 C19 H15 CONECT C19 3 N4 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 O4 CONECT O4 2 C24 C25 CONECT C25 4 O4 H20 H21 H22 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 N4 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1DY 55 HETNAM 1DY N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin- HETNAM 2 1DY 2-yl)propanoyl]amino}benzamide FORMUL 1DY C25 H22 N4 O4 RESIDUE 1DZ 35 CONECT C01 3 N02 C05 C06 CONECT N02 3 C01 N03 C07 CONECT N03 2 N02 C04 CONECT C04 3 N03 C05 C19 CONECT C05 3 C01 C04 H051 CONECT C06 3 C01 C08 C12 CONECT C07 3 N02 C13 C17 CONECT C08 3 C06 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C06 C11 H121 CONECT C13 3 C07 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 C18 CONECT C17 3 C07 C16 H171 CONECT C18 4 C16 H181 H183 H182 CONECT C19 3 C04 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H1 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H1 1 O21 END HET 1DZ 35 HETNAM 1DZ 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic ac HETNAM 2 1DZ id FORMUL 1DZ C17 H14 N2 O2 RESIDUE 1E1 25 CONECT N26 3 C27 H32 H2 CONECT C27 4 N26 C28 C33 H33 CONECT C28 4 C27 C29 H34 H35 CONECT C29 4 C28 C30 C31 H36 CONECT C30 4 C29 C31 H37 H38 CONECT C31 4 C29 C30 H39 H40 CONECT O32 2 C33 H41 CONECT C33 4 C27 O32 C36 H42 CONECT O34 1 C36 CONECT N35 3 C36 H43 H44 CONECT C36 3 C33 O34 N35 CONECT H32 1 N26 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 O32 CONECT H42 1 C33 CONECT H43 1 N35 CONECT H44 1 N35 CONECT H2 1 N26 END HET 1E1 25 HETNAM 1E1 (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide FORMUL 1E1 C7 H14 N2 O2 RESIDUE 1E2 43 CONECT C2 4 C1 O2 C3 H1 CONECT C4 4 C5 C3 O4 H2 CONECT C6 4 C5 S H3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O10 1 C23 CONECT C23 3 O10 C24 O48 CONECT C24 4 C23 H6 H7 H8 CONECT O48 2 C23 C46 CONECT C46 4 O48 C45 H9 H10 CONECT C45 4 C46 O47 C44 H11 CONECT O47 2 C45 H12 CONECT C44 4 C45 O6 H13 H14 CONECT O6 2 C44 C1 CONECT C1 4 C2 O6 O5 H15 CONECT O2 2 C2 H16 CONECT C3 4 C2 C4 O3 H17 CONECT O3 2 C3 H18 CONECT O4 2 C4 H19 CONECT O5 2 C5 C1 CONECT S 4 C6 O9 O7 O8 CONECT O9 1 S CONECT O7 1 S CONECT O8 2 S H20 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C46 CONECT H10 1 C46 CONECT H11 1 C45 CONECT H12 1 O47 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 C1 CONECT H16 1 O2 CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 O4 CONECT H20 1 O8 END HET 1E2 43 HETNAM 1E2 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta HETNAM 2 1E2 -D-glucopyranoside FORMUL 1E2 C11 H20 O11 S1 RESIDUE 1E3 33 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CAJ H5 H6 CONECT CAJ 4 CB CAI H7 H8 CONECT CAI 4 CAJ CAH H9 H10 CONECT CAH 4 CAI CAG H11 H12 CONECT CAG 4 CAH CAF H13 H14 CONECT CAF 4 CAG CAE H15 H16 CONECT CAE 4 CAF NAA H17 H18 CONECT NAA 3 CAE H19 H20 CONECT OXT 2 C HXT CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAF CONECT H17 1 CAE CONECT H18 1 CAE CONECT H19 1 NAA CONECT H20 1 NAA CONECT HXT 1 OXT END HET 1E3 33 HETNAM 1E3 (2S)-2,9-diaminononanoic acid FORMUL 1E3 C9 H20 N2 O2 RESIDUE 1E4 82 CONECT C1 3 C2 C6 N47 CONECT C2 3 C1 C3 O42 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 CL4 CONECT C6 3 C1 C5 H2 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H3 H4 CONECT C11 4 C10 C14 O71 H5 CONECT C14 4 C11 C40 O75 H6 CONECT C15 4 C16 C40 O77 H7 CONECT C16 4 C15 O17 H8 H9 CONECT O17 2 C16 C20 CONECT C20 3 O17 C21 C25 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 F30 CONECT C25 3 C20 C24 H12 CONECT C29 3 C22 C31 N35 CONECT F30 1 C24 CONECT C31 3 C29 C32 H13 CONECT C32 3 C31 C33 H14 CONECT C33 3 C32 C34 C39 CONECT C34 3 C33 N35 H15 CONECT N35 2 C29 C34 CONECT C39 3 C33 O65 O67 CONECT C40 4 C14 C15 O74 H16 CONECT CL4 1 C5 CONECT O42 2 C2 C43 CONECT C43 4 O42 H17 H18 H19 CONECT N47 3 C1 C48 H20 CONECT C48 3 N47 C49 O50 CONECT C49 4 C48 S51 H21 H22 CONECT O50 1 C48 CONECT S51 2 C49 C54 CONECT C54 3 S51 C55 N59 CONECT C55 3 C54 C56 H23 CONECT C56 3 C55 C57 H24 CONECT C57 3 C56 C58 C63 CONECT C58 3 C57 N59 H25 CONECT N59 2 C54 C58 CONECT C63 3 C57 O64 O66 CONECT O64 1 C63 CONECT O65 2 C39 H26 CONECT O66 2 C63 H27 CONECT O67 1 C39 CONECT O71 2 C11 H28 CONECT O74 2 C40 H29 CONECT O75 2 C14 H30 CONECT O77 2 C15 H31 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C31 CONECT H14 1 C32 CONECT H15 1 C34 CONECT H16 1 C40 CONECT H17 1 C43 CONECT H18 1 C43 CONECT H19 1 C43 CONECT H20 1 N47 CONECT H21 1 C49 CONECT H22 1 C49 CONECT H23 1 C55 CONECT H24 1 C56 CONECT H25 1 C58 CONECT H26 1 O65 CONECT H27 1 O66 CONECT H28 1 O71 CONECT H29 1 O74 CONECT H30 1 O75 CONECT H31 1 O77 END HET 1E4 82 HETNAM 1E4 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-( HETNAM 2 1E4 {[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chlor HETNAM 3 1E4 o-5-methoxyphenyl]-D-mannitol FORMUL 1E4 C33 H31 Cl1 F1 N3 O12 S1 RESIDUE 1E5 31 CONECT C1 3 C2 C6 C17 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F31 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H3 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 H4 H5 CONECT C9 3 C8 O12 O13 CONECT O12 1 C9 CONECT O13 2 C9 H6 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H8 CONECT C22 3 C17 C21 H9 CONECT C23 3 C20 O24 O25 CONECT O24 2 C23 H10 CONECT O25 1 C23 CONECT F31 1 C3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 O13 CONECT H7 1 C19 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 O24 END HET 1E5 31 HETNAM 1E5 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxy HETNAM 2 1E5 lic acid FORMUL 1E5 C14 H10 F1 N1 O5 RESIDUE 1E6 48 CONECT C1 3 C2 O3 O4 CONECT C2 3 C1 C5 C9 CONECT O3 2 C1 H1 CONECT O4 1 C1 CONECT C5 3 C2 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 S10 CONECT C8 3 C7 C9 H3 CONECT C9 3 C2 C8 H4 CONECT S10 2 C7 C11 CONECT C11 4 S10 C12 H5 H6 CONECT C12 3 C11 N15 O43 CONECT N15 3 C12 C16 H7 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 CL3 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H9 CONECT C21 3 C16 C20 O37 CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H10 H11 CONECT C24 4 C23 C27 O44 H12 CONECT C27 4 C24 O28 H13 H14 CONECT O28 2 C27 H15 CONECT CL3 1 C18 CONECT O37 2 C21 C38 CONECT C38 4 O37 H16 H17 H18 CONECT O43 1 C12 CONECT O44 2 C24 H19 CONECT H1 1 O3 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 O28 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 O44 END HET 1E6 48 HETNAM 1E6 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-me HETNAM 2 1E6 thoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carbo HETNAM 3 1E6 xylic acid FORMUL 1E6 C18 H19 Cl1 N2 O7 S1 RESIDUE 1E7 36 CONECT C1 3 N2 O4 C6 CONECT N2 3 C1 C3 H1 CONECT C3 3 N2 C23 C27 CONECT O4 1 C1 CONECT C6 4 C1 S7 H2 H3 CONECT S7 2 C6 C10 CONECT C10 3 S7 C11 N15 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 N15 H6 CONECT N15 2 C10 C14 CONECT C19 3 C13 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H7 CONECT C23 3 C3 C24 H8 CONECT C24 3 C23 C25 CL3 CONECT C25 3 C24 C26 H9 CONECT C26 3 C25 C27 H10 CONECT C27 3 C3 C26 O31 CONECT O31 2 C27 C33 CONECT CL3 1 C24 CONECT C33 4 O31 H11 H12 H13 CONECT H1 1 N2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 O21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C26 CONECT H11 1 C33 CONECT H12 1 C33 CONECT H13 1 C33 END HET 1E7 36 HETNAM 1E7 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulf HETNAM 2 1E7 anyl)pyridine-3-carboxylic acid FORMUL 1E7 C15 H13 Cl1 N2 O4 S1 RESIDUE 1E9 103 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C4 N2 H3 CONECT C3 4 C1 N1 H4 H5 CONECT C4 4 C2 S1 H6 H7 CONECT S1 2 C4 C5 CONECT C5 3 S1 C8 C12 CONECT N1 3 C3 C6 C7 CONECT C6 4 N1 H9 H10 H11 CONECT C7 4 N1 H12 H13 H14 CONECT C8 3 C5 C9 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C5 C11 H19 CONECT N2 3 C2 C17 H20 CONECT C13 3 C14 C18 H21 CONECT C14 3 C13 C15 S2 CONECT C15 3 C14 C16 H22 CONECT C16 3 C15 C17 N7 CONECT C17 3 N2 C16 C18 CONECT C18 3 C13 C17 H23 CONECT S2 4 C14 O1 O2 N6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C19 3 C20 C24 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C23 C31 CONECT C23 3 C22 C24 H26 CONECT C24 3 C19 C23 H27 CONECT C25 3 C21 C26 C30 CONECT C26 3 C25 C27 H28 CONECT C27 3 C26 C28 H29 CONECT C28 3 C27 C29 CL1 CONECT C29 3 C28 C30 H30 CONECT C30 3 C25 C29 H31 CONECT C31 4 C22 N3 H32 H33 CONECT N3 3 C31 C32 C35 CONECT C32 4 N3 C33 H35 H36 CONECT C33 4 C32 N4 H37 H38 CONECT N4 3 C33 C34 C36 CONECT C34 4 N4 C35 H39 H40 CONECT C35 4 N3 C34 H41 H42 CONECT C36 3 N4 C37 C39 CONECT C37 3 C36 C41 H43 CONECT C38 3 C39 C40 H44 CONECT C39 3 C36 C38 H45 CONECT C40 3 C38 C41 C42 CONECT C41 3 C37 C40 S3 CONECT S3 4 C41 N5 O3 O4 CONECT N5 2 S3 C42 CONECT C42 3 C40 N5 N6 CONECT N6 3 S2 C42 H46 CONECT O3 1 S3 CONECT O4 1 S3 CONECT CL1 1 C28 CONECT N7 3 C16 O5 O6 CONECT O5 1 N7 CONECT O6 1 N7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 N2 CONECT H21 1 C13 CONECT H22 1 C15 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 N6 END HET 1E9 103 HETNAM 1E9 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl} HETNAM 2 1E9 -1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethy HETNAM 3 1E9 lamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenz HETNAM 4 1E9 enesulfonamide FORMUL 1E9 C42 H44 Cl1 N7 O6 S3 RESIDUE 1EA 53 CONECT O1 1 C22 CONECT C22 3 O1 O2 C3 CONECT O2 2 C22 H1 CONECT C3 3 C22 C4 C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F1 C7 CONECT F1 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 N1 CONECT N1 2 C9 C1 CONECT C1 3 N1 C2 C10 CONECT C2 3 C3 C1 H2 CONECT C10 3 C1 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C24 C13 CONECT C24 4 C14 C26 C25 H3 CONECT C26 4 C24 H262 H261 H263 CONECT C25 4 C24 H252 H251 H4 CONECT C13 3 C14 C12 O3 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 C23 CONECT C23 4 C11 H232 H233 H231 CONECT O3 2 C13 C16 CONECT C16 3 O3 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H1 1 O2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H3 1 C24 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H263 1 C26 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H4 1 C25 CONECT H12 1 C12 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H231 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 1EA 53 HETNAM 1EA 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]qu HETNAM 2 1EA inoline-4-carboxylic acid FORMUL 1EA C26 H22 F1 N1 O3 RESIDUE 1EB 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 C12 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C10 C11 H9 H10 CONECT N13 3 C3 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 END HET 1EB 25 HETNAM 1EB N-(4-nitrophenyl)cyclopropanecarboxamide FORMUL 1EB C10 H10 N2 O3 RESIDUE 1EC 38 CONECT O3 2 C1 H1 CONECT C1 3 O3 O2 C5 CONECT O2 1 C1 CONECT C5 4 C1 N16 C15 C6 CONECT N16 3 C5 H2 H3 CONECT C15 4 C5 C19 H5 H6 CONECT C19 4 C15 C20 H7 H8 CONECT C20 4 C19 O21 H9 H10 CONECT O21 2 C20 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 B10 H18 H19 CONECT B10 4 C9 O23 O13 O11 CONECT O23 2 B10 H20 CONECT O13 2 B10 H21 CONECT O11 2 B10 H22 CONECT H1 1 O3 CONECT H2 1 N16 CONECT H3 1 N16 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 O21 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 O23 CONECT H21 1 O13 CONECT H22 1 O11 END HET 1EC 38 HETNAM 1EC [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)bora HETNAM 2 1EC te(1-) FORMUL 1EC C9 H21 B1 N1 O6 1- RESIDUE 1ED 41 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD1 CD2 CONECT CD1 3 CGA CE1 H14 CONECT CE1 3 CD1 CZA H15 CONECT CZA 3 CE1 CE2 H16 CONECT CE2 3 CZA CD2 H17 CONECT CD2 3 CGA CE2 H18 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CD1 CONECT H15 1 CE1 CONECT H16 1 CZA CONECT H17 1 CE2 CONECT H18 1 CD2 END HET 1ED 41 HETNAM 1ED (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dion HETNAM 2 1ED e FORMUL 1ED C18 H18 N2 O3 RESIDUE 1EE 50 CONECT O3 2 C1 H1 CONECT C1 3 O3 O2 C4 CONECT O2 1 C1 CONECT C4 4 C1 N5 C6 C13 CONECT N5 3 C4 H2 H3 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 B10 H11 H12 CONECT B10 4 C9 O22 O12 O11 CONECT O22 2 B10 H13 CONECT O12 2 B10 H14 CONECT O11 2 B10 H15 CONECT C13 4 C4 C14 H16 H17 CONECT C14 4 C13 N15 H18 H19 CONECT N15 3 C14 C20 C16 CONECT C20 4 N15 C19 H21 H22 CONECT C19 4 C20 C18 H23 H24 CONECT C18 4 C19 O21 C17 H25 CONECT O21 2 C18 H26 CONECT C17 4 C18 C16 H27 H28 CONECT C16 4 N15 C17 H29 H30 CONECT H1 1 O3 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O22 CONECT H14 1 O12 CONECT H15 1 O11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C18 CONECT H26 1 O21 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C16 END HET 1EE 50 HETNAM 1EE [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)hept HETNAM 2 1EE yl](trihydroxy)borate(1-) FORMUL 1EE C13 H28 B1 N2 O6 1- RESIDUE 1EH 42 CONECT CAB 3 CAE CAA H1 CONECT CAE 3 CAB CL NAH CONECT CL 1 CAE CONECT NAH 2 CAE CAF CONECT CAF 3 NAH CAC H2 CONECT CAC 3 CAF CAA H3 CONECT CAA 3 CAB CAC CAD CONECT CAD 4 CAA NAG H4 H5 CONECT NAG 3 CAD CAM H6 CONECT CAM 3 NAG OAP CAL CONECT OAP 1 CAM CONECT CAL 3 CAM SAK CAO CONECT SAK 2 CAL CAJ CONECT CAO 3 CAL CAN H7 CONECT CAN 3 CAO CAJ H8 CONECT CAJ 3 SAK CAN CAV CONECT CAV 3 CAJ CAY CAR CONECT CAY 3 CAV CAX H9 CONECT CAX 3 CAY CAT H10 CONECT CAT 3 CAX CAQ H11 CONECT CAQ 3 CAT SAS CAR CONECT SAS 2 CAQ CAW CONECT CAR 3 CAV CAQ CAU CONECT CAU 3 CAR CAW H12 CONECT CAW 3 SAS CAU CAZ CONECT CAZ 3 CAW OBB NBA CONECT OBB 1 CAZ CONECT NBA 3 CAZ H13 H14 CONECT H1 1 CAB CONECT H2 1 CAF CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 NAG CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 CAY CONECT H10 1 CAX CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 NBA CONECT H14 1 NBA END HET 1EH 42 HETNAM 1EH 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen- HETNAM 2 1EH 2-yl)-1-benzothiophene-2-carboxamide FORMUL 1EH C20 H14 Cl1 N3 O2 S2 RESIDUE 1EJ 35 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 F26 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H061 CONECT C07 3 C05 N08 N11 CONECT N08 3 C07 C09 C12 CONECT C09 3 N08 N10 S18 CONECT N10 2 C09 N11 CONECT N11 2 C07 N10 CONECT C12 3 N08 C13 C17 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H161 CONECT C17 3 C12 C16 H171 CONECT S18 2 C09 H181 CONECT S19 2 C14 C20 CONECT C20 3 S19 C21 C22 CONECT C21 3 C15 C20 CL2 CONECT C22 3 C20 O23 O24 CONECT O23 2 C22 H1 CONECT O24 1 C22 CONECT CL2 1 C21 CONECT F26 1 C02 CONECT H011 1 C01 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H061 1 C06 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 S18 CONECT H1 1 O23 END HET 1EJ 35 HETNAM 1EJ 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-tria HETNAM 2 1EJ zol-4-yl]-1-benzothiophene-2-carboxylic acid FORMUL 1EJ C17 H9 Cl1 F1 N3 O2 S2 RESIDUE 1EK 38 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 S07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT S07 2 C03 C08 CONECT C08 3 S07 C09 C10 CONECT C09 3 C04 C08 CL2 CONECT C10 3 C08 N11 N14 CONECT N11 3 C10 C12 C20 CONECT C12 3 N11 N13 S15 CONECT N13 2 C12 N14 CONECT N14 2 C10 N13 CONECT S15 2 C12 C16 CONECT C16 4 S15 C17 H5 H6 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H7 CONECT O19 1 C17 CONECT C20 3 N11 C21 C25 CONECT C21 3 C20 C22 H8 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C20 C24 H12 CONECT CL2 1 C09 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 O18 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1EK 38 HETNAM 1EK {[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-t HETNAM 2 1EK riazol-3-yl]sulfanyl}acetic acid FORMUL 1EK C18 H12 Cl1 N3 O2 S2 RESIDUE 1EL 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 C14 CONECT C10 3 C8 C11 C12 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C12 C17 H16 H16A CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C13 N18 O19 CONECT O19 1 C19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN7 1 N7 END HET 1EL 35 HETNAM 1EL 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]car HETNAM 2 1EL bazol-1-one FORMUL 1EL C17 H14 N2 O2 RESIDUE 1EM 81 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET 1EM 81 HETNAM 1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE FORMUL 1EM C26 H50 O5 RESIDUE 1EP 45 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H1 CONECT C5 4 N4 C6 C8 H2 CONECT C6 3 N1 C5 O7 CONECT O7 1 C6 CONECT C8 4 C5 C9 C10 H3 CONECT C9 4 C8 H4 H5 H6 CONECT C10 4 C8 H7 H8 H9 CONECT C11 4 N1 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 4 C15 C19 C20 C21 CONECT C19 4 C18 H16 H17 H18 CONECT C20 4 C18 H19 H20 H21 CONECT C21 4 C18 H22 H23 H24 CONECT H1 1 N4 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 END HET 1EP 45 HETNAM 1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidin HETNAM 2 1EP e-2,4-dione FORMUL 1EP C17 H24 N2 O2 RESIDUE 1ER 34 CONECT O 1 C13 CONECT C13 3 O N C9 CONECT N 3 C13 C12 H4 CONECT C12 3 N C11 H1 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C13 C10 C8 CONECT C8 3 C9 C7 C14 CONECT C7 3 C8 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C14 3 C8 C4 H8 CONECT C4 3 C5 C14 C1 CONECT C1 4 C4 C3 C2 C CONECT C3 4 C1 H9 H10 H11 CONECT C2 4 C1 H12 H13 H14 CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C14 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C CONECT H4 1 N END HET 1ER 34 HETNAM 1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one FORMUL 1ER C15 H17 N1 O1 RESIDUE 1ET 57 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H8 H9 CONECT C29 4 C28 C15 H10 H11 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 C13 H12 CONECT C13 3 C14 C17 C12 CONECT C17 4 C13 N18 H13 H14 CONECT N18 3 C17 H15 H16 CONECT C12 3 C13 C11 H18 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H20 H21 CONECT C08 4 C09 C06 H22 H23 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H24 H25 CONECT C03 3 C02 C04 H26 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H27 CONECT C07 4 C04 H28 H29 H30 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 N18 CONECT H16 1 N18 CONECT H18 1 C12 CONECT H19 1 C16 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 N02 CONECT H25 1 N02 CONECT H26 1 C03 CONECT H27 1 C05 CONECT H28 1 C07 CONECT H29 1 C07 CONECT H30 1 C07 END HET 1ET 57 HETNAM 1ET 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diy HETNAM 2 1ET l}bis(4-methylpyridin-2-amine) FORMUL 1ET C23 H29 N5 RESIDUE 1EU 41 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 N8 N18 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H16 H16A H16B CONECT C17 3 C9 C13 N18 CONECT N18 2 C7 C17 CONECT C20 3 C11 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN8 1 N8 END HET 1EU 41 HETNAM 1EU 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethy HETNAM 2 1EU lurea FORMUL 1EU C17 H17 N5 O2 RESIDUE 1EV 53 CONECT N10 1 C10 CONECT C10 2 N10 C11 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C09 C14 CONECT C09 4 C13 C08 H3 H4 CONECT C08 4 C09 C06 H5 H6 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H7 H8 CONECT C03 3 C02 C04 H9 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H10 CONECT C07 4 C04 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 C29 CONECT C29 4 C15 C28 H15 H16 CONECT C28 4 C29 C26 H17 H18 CONECT C26 3 C28 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H19 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H22 H23 H24 CONECT C25 3 C26 C24 H25 CONECT H1 1 C16 CONECT H2 1 C12 CONECT H3 1 C09 CONECT H4 1 C09 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 N02 CONECT H8 1 N02 CONECT H9 1 C03 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C14 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 N22 CONECT H20 1 N22 CONECT H21 1 C23 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C25 END HET 1EV 53 HETNAM 1EV 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitr HETNAM 2 1EV ile FORMUL 1EV C23 H25 N5 RESIDUE 1EW 63 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H8 H9 CONECT C29 4 C28 C15 H10 H11 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 N20 H16 H17 CONECT N20 3 C19 H18 H19 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C16 3 C15 C11 H23 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H24 H25 CONECT C08 4 C09 C06 H26 H27 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H28 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H29 H30 CONECT C03 3 C02 C04 H31 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 H32 H33 H34 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 N20 CONECT H19 1 N20 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C16 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C08 CONECT H27 1 C08 CONECT H28 1 C05 CONECT H29 1 N02 CONECT H30 1 N02 CONECT H31 1 C03 CONECT H32 1 C07 CONECT H33 1 C07 CONECT H34 1 C07 END HET 1EW 63 HETNAM 1EW 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d HETNAM 2 1EW iyl}bis(4-methylpyridin-2-amine) FORMUL 1EW C25 H33 N5 RESIDUE 1EX 47 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAF H4 H5 CONECT CAF 3 CAH CAD H6 CONECT CAD 3 CAF CAE H7 CONECT CAE 3 CAD CAG H8 CONECT CAG 3 CAE CAJ H9 CONECT CAJ 4 CAG CAL H10 H11 CONECT CAL 4 CAJ CAN H12 H13 CONECT CAN 4 CAL CAP H14 H15 CONECT CAP 4 CAN CAQ H16 H17 CONECT CAQ 4 CAP CAO H18 H19 CONECT CAO 4 CAQ CAM H20 H21 CONECT CAM 4 CAO CAK H22 H23 CONECT CAK 4 CAM CAI H24 H25 CONECT CAI 4 CAK CAC H26 H27 CONECT CAC 4 CAI OAB H28 H29 CONECT OAB 2 CAC H30 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAF CONECT H7 1 CAD CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAI CONECT H27 1 CAI CONECT H28 1 CAC CONECT H29 1 CAC CONECT H30 1 OAB END HET 1EX 47 HETNAM 1EX (11Z,13Z)-hexadeca-11,13-dien-1-ol FORMUL 1EX C16 H30 O1 RESIDUE 1EY 45 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAE H4 H5 CONECT CAE 3 CAG CAC H6 CONECT CAC 3 CAE CAD H7 CONECT CAD 3 CAC CAF H8 CONECT CAF 3 CAD CAI H9 CONECT CAI 4 CAF CAK H10 H11 CONECT CAK 4 CAI CAM H12 H13 CONECT CAM 4 CAK CAO H14 H15 CONECT CAO 4 CAM CAQ H16 H17 CONECT CAQ 4 CAO CAP H18 H19 CONECT CAP 4 CAQ CAN H20 H21 CONECT CAN 4 CAP CAL H22 H23 CONECT CAL 4 CAN CAJ H24 H25 CONECT CAJ 4 CAL CAH H26 H27 CONECT CAH 3 CAJ OAB H28 CONECT OAB 1 CAH CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAF CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAL CONECT H25 1 CAL CONECT H26 1 CAJ CONECT H27 1 CAJ CONECT H28 1 CAH END HET 1EY 45 HETNAM 1EY (11Z,13Z)-hexadeca-11,13-dienal FORMUL 1EY C16 H28 O1 RESIDUE 1EZ 48 CONECT C10 3 N09 O11 C12 CONECT C13 4 C21 C22 C12 C14 CONECT C15 4 C20 C14 C16 H1 CONECT C17 4 C22 C16 C18 H2 CONECT C20 4 C15 C19 H3 H4 CONECT C21 4 C13 C19 H5 H6 CONECT C22 4 C13 C17 H7 H8 CONECT C24 3 C05 C23 H9 CONECT N01 3 S02 H10 H11 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 C24 S02 C06 CONECT C06 3 C05 C07 H12 CONECT C07 3 C06 C08 H13 CONECT C08 3 C07 N09 C23 CONECT N09 3 C10 C08 H14 CONECT O11 1 C10 CONECT C12 4 C10 C13 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C20 C21 C18 H23 CONECT C23 3 C24 C08 H24 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 N09 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C23 END HET 1EZ 48 HETNAM 1EZ N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3, HETNAM 2 1EZ 7~]dec-1-yl]acetamide FORMUL 1EZ C18 H24 N2 O3 S1 RESIDUE 1F0 97 CONECT N1 3 C5 C2 C10 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H1 H2 H3 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H4 H5 H6 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 3 C2 C22 C26 CONECT C56 3 C51 C55 H10 CONECT C55 3 C56 C54 H11 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H12 CONECT C52 3 C51 C53 H13 CONECT C42 3 C41 C43 H14 CONECT C43 3 C42 C44 H15 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H16 CONECT C46 3 C41 C45 H17 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C14 C11 CONECT C14 4 N10 C13 H18 H19 CONECT C13 4 C14 N12 H20 H21 CONECT N12 3 C13 C12 C15 CONECT C12 4 N12 C11 H23 H24 CONECT C11 4 N10 C12 H25 H26 CONECT C22 3 C21 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C30 C25 CONECT C30 4 C24 C33 C31 C32 CONECT C33 4 C30 H29 H30 H31 CONECT C31 4 C30 H32 H33 H34 CONECT C25 3 C24 C26 H35 CONECT C26 3 C21 C25 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H36 H37 CONECT C29 4 C28 H38 H39 H40 CONECT C32 4 C30 H41 H42 H43 CONECT C16 4 C17 C15 H44 H45 CONECT C17 4 C16 S17 H46 H47 CONECT S17 4 C17 C19 O17 O18 CONECT C19 4 S17 H48 H49 H50 CONECT O17 1 S17 CONECT O18 1 S17 CONECT C15 4 N12 C16 H51 H52 CONECT H1 1 C57 CONECT H2 1 C57 CONECT H3 1 C57 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H10 1 C56 CONECT H11 1 C55 CONECT H12 1 C53 CONECT H13 1 C52 CONECT H14 1 C42 CONECT H15 1 C43 CONECT H16 1 C45 CONECT H17 1 C46 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C25 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H41 1 C32 CONECT H42 1 C32 CONECT H43 1 C32 CONECT H44 1 C16 CONECT H45 1 C16 CONECT H46 1 C17 CONECT H47 1 C17 CONECT H48 1 C19 CONECT H49 1 C19 CONECT H50 1 C19 CONECT H51 1 C15 CONECT H52 1 C15 END HET 1F0 97 HETSYN 1F0 RO5045337, RG7112 HETNAM 1F0 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlo HETNAM 2 1F0 rophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4- HETNAM 3 1F0 [3-(methylsulfonyl)propyl]piperazin-1-yl}methanone FORMUL 1F0 C38 H48 Cl2 N4 O4 S1 RESIDUE 1F1 19 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 C7 N10 C12 CONECT C12 3 C4 C11 H12 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN10 1 N10 END HET 1F1 19 HETNAM 1F1 1H-indole-6-carboxylic acid FORMUL 1F1 C9 H7 N1 O2 RESIDUE 1F2 120 CONECT O1 2 C14 C44 CONECT C2 4 C4 C5 C17 H1 CONECT C3 4 C4 C8 C20 H2 CONECT C4 3 C2 C3 O16 CONECT C5 4 C2 C6 N29 H3 CONECT C6 4 C5 C7 O18 C25 CONECT C7 4 C6 O11 C24 H4 CONECT C8 4 C3 C10 H5 H6 CONECT C9 4 C10 C15 O21 H7 CONECT C10 4 C8 C9 O19 C23 CONECT O11 2 C7 C12 CONECT C12 3 O11 C13 O27 CONECT C13 4 C12 C14 C28 H8 CONECT C14 4 O1 C13 C15 H9 CONECT C15 4 C9 C14 C22 H10 CONECT O16 1 C4 CONECT C17 4 C2 H11 H12 H13 CONECT O18 2 C6 C30 CONECT O19 2 C10 C43 CONECT C20 4 C3 H14 H15 H16 CONECT O21 2 C9 C32 CONECT C22 4 C15 H17 H18 H19 CONECT C23 4 C10 H20 H21 H22 CONECT C24 4 C7 C26 H23 H24 CONECT C25 4 C6 H25 H26 H27 CONECT C26 4 C24 H28 H29 H30 CONECT O27 1 C12 CONECT C28 4 C13 H31 H32 H33 CONECT N29 3 C5 C30 H34 CONECT C30 3 O18 N29 O31 CONECT O31 1 C30 CONECT C32 4 O21 O33 C37 H35 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 C42 H36 CONECT C35 4 C34 C36 H37 H38 CONECT C36 4 C35 C37 N38 H39 CONECT C37 4 C32 C36 O41 H40 CONECT N38 3 C36 C39 C40 CONECT C39 4 N38 H42 H43 H44 CONECT C40 4 N38 H45 H46 H47 CONECT O41 2 C37 H48 CONECT C42 4 C34 H49 H50 H51 CONECT C43 4 O19 H52 H53 H54 CONECT C44 3 O1 N45 O46 CONECT N45 3 C44 C47 C50 CONECT O46 1 C44 CONECT C47 4 N45 C48 C51 H55 CONECT C48 4 C47 C49 H56 H57 CONECT C49 4 C48 C50 H58 H59 CONECT C50 4 N45 C49 H60 H61 CONECT C51 3 C47 C52 C56 CONECT C52 3 C51 C53 H62 CONECT C53 3 C52 C54 H63 CONECT C54 3 C53 N55 H64 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H65 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 N29 CONECT H35 1 C32 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C35 CONECT H39 1 C36 CONECT H40 1 C37 CONECT H42 1 C39 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C40 CONECT H47 1 C40 CONECT H48 1 O41 CONECT H49 1 C42 CONECT H50 1 C42 CONECT H51 1 C42 CONECT H52 1 C43 CONECT H53 1 C43 CONECT H54 1 C43 CONECT H55 1 C47 CONECT H56 1 C48 CONECT H57 1 C48 CONECT H58 1 C49 CONECT H59 1 C49 CONECT H60 1 C50 CONECT H61 1 C50 CONECT H62 1 C52 CONECT H63 1 C53 CONECT H64 1 C54 CONECT H65 1 C56 END HET 1F2 120 HETNAM 1F2 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho HETNAM 2 1F2 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F2 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F2 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F2 ol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate FORMUL 1F2 C41 H64 N4 O11 RESIDUE 1F3 126 CONECT C52 3 C53 C51 H1 CONECT C56 3 C55 C51 H2 CONECT C53 3 C52 C54 H3 CONECT C55 3 C56 C54 H4 CONECT C51 3 C52 C56 C47 CONECT C54 3 C53 C55 N57 CONECT C3 3 C2 C1 O15 CONECT C11 3 C12 O26 O10 CONECT C41 3 N40 O42 O17 CONECT C58 3 C59 N57 O60 CONECT C44 3 N45 O46 O43 CONECT C49 3 C48 C50 H5 CONECT C48 4 C49 C47 H6 H7 CONECT C7 4 C2 C9 H8 H9 CONECT C31 4 C32 C30 H10 H11 CONECT C50 3 C49 N45 H12 CONECT C47 4 C51 C48 N45 H13 CONECT C2 4 C3 C7 C19 H14 CONECT C1 4 C3 C4 C16 H15 CONECT C12 4 C11 C13 C27 H16 CONECT C14 4 C13 C8 C21 H17 CONECT C4 4 C1 C5 N40 H18 CONECT C32 4 C31 C33 N34 H19 CONECT C13 4 C12 C14 O43 H20 CONECT C8 4 C14 C9 O20 H21 CONECT C33 4 C32 C28 O37 H22 CONECT C30 4 C31 C38 O29 H23 CONECT C6 4 C5 C23 O10 H24 CONECT C28 4 C33 O29 O20 H25 CONECT C5 4 C4 C6 C24 O17 CONECT C9 4 C7 C8 C22 O18 CONECT C59 4 C58 H26 H27 H28 CONECT C19 4 C2 H29 H30 H31 CONECT C16 4 C1 H32 H33 H34 CONECT C27 4 C12 H35 H36 H37 CONECT C21 4 C14 H38 H39 H40 CONECT C38 4 C30 H41 H42 H43 CONECT C24 4 C5 H44 H45 H46 CONECT C22 4 C9 H47 H48 H49 CONECT C25 4 C23 H50 H51 H52 CONECT C35 4 N34 H53 H54 H55 CONECT C36 4 N34 H56 H57 H58 CONECT C39 4 O18 H59 H60 H61 CONECT C23 4 C6 C25 H62 H63 CONECT N40 3 C41 C4 H64 CONECT N45 3 C44 C50 C47 CONECT N57 3 C54 C58 H65 CONECT N34 3 C32 C35 C36 CONECT O15 1 C3 CONECT O26 1 C11 CONECT O42 1 C41 CONECT O60 1 C58 CONECT O46 1 C44 CONECT O10 2 C11 C6 CONECT O17 2 C41 C5 CONECT O29 2 C30 C28 CONECT O37 2 C33 H67 CONECT O43 2 C44 C13 CONECT O20 2 C8 C28 CONECT O18 2 C9 C39 CONECT H1 1 C52 CONECT H2 1 C56 CONECT H3 1 C53 CONECT H4 1 C55 CONECT H5 1 C49 CONECT H6 1 C48 CONECT H7 1 C48 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C50 CONECT H13 1 C47 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C4 CONECT H19 1 C32 CONECT H20 1 C13 CONECT H21 1 C8 CONECT H22 1 C33 CONECT H23 1 C30 CONECT H24 1 C6 CONECT H25 1 C28 CONECT H26 1 C59 CONECT H27 1 C59 CONECT H28 1 C59 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C21 CONECT H41 1 C38 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C22 CONECT H48 1 C22 CONECT H49 1 C22 CONECT H50 1 C25 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C35 CONECT H54 1 C35 CONECT H55 1 C35 CONECT H56 1 C36 CONECT H57 1 C36 CONECT H58 1 C36 CONECT H59 1 C39 CONECT H60 1 C39 CONECT H61 1 C39 CONECT H62 1 C23 CONECT H63 1 C23 CONECT H64 1 N40 CONECT H65 1 N57 CONECT H67 1 O37 END HET 1F3 126 HETNAM 1F3 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho HETNAM 2 1F3 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F3 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F3 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F3 ol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-p HETNAM 6 1F3 yrrole-1-carboxylate FORMUL 1F3 C44 H66 N4 O12 RESIDUE 1F4 126 CONECT C1 4 C3 C4 C16 H1 CONECT C2 4 C3 C7 C19 H2 CONECT C3 3 C1 C2 O15 CONECT C4 4 C1 C5 N40 H3 CONECT C5 4 C4 C6 O17 C24 CONECT C6 4 C5 O10 C23 H4 CONECT C7 4 C2 C9 H5 H6 CONECT C8 4 C9 C14 O20 H7 CONECT C9 4 C7 C8 O18 C22 CONECT O10 2 C6 C11 CONECT C11 3 O10 C12 O26 CONECT C12 4 C11 C13 C27 H8 CONECT C13 4 C12 C14 O43 H9 CONECT C14 4 C8 C13 C21 H10 CONECT O15 1 C3 CONECT C16 4 C1 H11 H12 H13 CONECT O17 2 C5 C41 CONECT O18 2 C9 C39 CONECT C19 4 C2 H14 H15 H16 CONECT O20 2 C8 C28 CONECT C21 4 C14 H17 H18 H19 CONECT C22 4 C9 H20 H21 H22 CONECT C23 4 C6 C25 H23 H24 CONECT C24 4 C5 H25 H26 H27 CONECT C25 4 C23 H28 H29 H30 CONECT O26 1 C11 CONECT C27 4 C12 H31 H32 H33 CONECT C28 4 O20 O29 C33 H34 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 C38 H35 CONECT C31 4 C30 C32 H36 H37 CONECT C32 4 C31 C33 N34 H38 CONECT C33 4 C28 C32 O37 H39 CONECT N34 3 C32 C35 C36 CONECT C35 4 N34 H41 H42 H43 CONECT C36 4 N34 H44 H45 H46 CONECT O37 2 C33 H47 CONECT C38 4 C30 H48 H49 H50 CONECT C39 4 O18 H51 H52 H53 CONECT N40 3 C4 C41 H54 CONECT C41 3 O17 N40 O42 CONECT O42 1 C41 CONECT O43 2 C13 C44 CONECT C44 3 O43 N45 O46 CONECT N45 3 C44 C47 C50 CONECT O46 1 C44 CONECT C47 4 N45 C48 C51 H55 CONECT C48 4 C47 C49 H56 H57 CONECT C49 4 C48 C50 C57 C58 CONECT C50 4 N45 C49 H58 H59 CONECT C51 3 C47 C52 C56 CONECT C52 3 C51 C53 H60 CONECT C53 3 C52 C54 H61 CONECT C54 3 C53 N55 H62 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H63 CONECT C57 4 C49 H64 H65 H66 CONECT C58 4 C49 H67 H68 H69 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H45 1 C36 CONECT H46 1 C36 CONECT H47 1 O37 CONECT H48 1 C38 CONECT H49 1 C38 CONECT H50 1 C38 CONECT H51 1 C39 CONECT H52 1 C39 CONECT H53 1 C39 CONECT H54 1 N40 CONECT H55 1 C47 CONECT H56 1 C48 CONECT H57 1 C48 CONECT H58 1 C50 CONECT H59 1 C50 CONECT H60 1 C52 CONECT H61 1 C53 CONECT H62 1 C54 CONECT H63 1 C56 CONECT H64 1 C57 CONECT H65 1 C57 CONECT H66 1 C57 CONECT H67 1 C58 CONECT H68 1 C58 CONECT H69 1 C58 END HET 1F4 126 HETNAM 1F4 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-metho HETNAM 2 1F4 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F4 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F4 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F4 ol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1 HETNAM 6 1F4 -carboxylate FORMUL 1F4 C43 H68 N4 O11 RESIDUE 1F5 94 CONECT CBP 4 OBQ CBO H1 H2 CONECT OBQ 2 CBP CBO CONECT CBO 4 CBP OBQ CBM H3 CONECT CBM 4 CBO CBN OBJ CBI CONECT CBN 4 CBM H4 H5 H6 CONECT OBJ 2 CBM CBG CONECT CBG 4 OBJ CBA OBH CBF CONECT CBA 4 CBG OAZ CBB H7 CONECT OAZ 2 CBA CAY CONECT CBB 4 CBA OBC H8 H9 CONECT OBC 2 CBB CBD CONECT CBD 4 OBC H10 H11 H12 CONECT OBH 2 CBG CBI CONECT CBI 4 CBM OBH OBL H13 CONECT OBL 2 CBI CBF CONECT CBF 4 CBG OBL CBE H14 CONECT CBE 4 CBF OBK CAY H15 CONECT OBK 2 CBE H16 CONECT CAY 4 OAZ CBE OAX H17 CONECT OAX 2 CAY CAW CONECT CAW 4 OAX CAB CAV H18 CONECT CAB 4 CAW OAA CAC H19 CONECT OAA 2 CAB H20 CONECT CAC 4 CAB CAD CAE H21 CONECT CAD 4 CAC H22 H23 H24 CONECT CAV 3 CAW CAQ CAN CONECT CAQ 3 CAV CAR CAP CONECT CAR 4 CAQ CAT CAS H25 CONECT CAT 4 CAR H26 H27 H28 CONECT CAS 4 CAR H29 H30 H31 CONECT CAP 4 CAQ CAO H32 H33 CONECT CAO 4 CAP CAN H34 H35 CONECT CAN 4 CAV CAO CAU CAM CONECT CAU 4 CAN H36 H37 H38 CONECT CAM 3 CAN CAL H39 CONECT CAL 3 CAM CAE CAH CONECT CAE 4 CAC CAL CAF H40 CONECT CAF 4 CAE CAG H41 H42 CONECT CAG 4 CAF CAH H43 H44 CONECT CAH 4 CAL CAG OBR CAI CONECT OBR 2 CAH H45 CONECT CAI 4 CAH OAJ H46 H47 CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ H48 H49 H50 CONECT H1 1 CBP CONECT H2 1 CBP CONECT H3 1 CBO CONECT H4 1 CBN CONECT H5 1 CBN CONECT H6 1 CBN CONECT H7 1 CBA CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CBD CONECT H13 1 CBI CONECT H14 1 CBF CONECT H15 1 CBE CONECT H16 1 OBK CONECT H17 1 CAY CONECT H18 1 CAW CONECT H19 1 CAB CONECT H20 1 OAA CONECT H21 1 CAC CONECT H22 1 CAD CONECT H23 1 CAD CONECT H24 1 CAD CONECT H25 1 CAR CONECT H26 1 CAT CONECT H27 1 CAT CONECT H28 1 CAT CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CAS CONECT H32 1 CAP CONECT H33 1 CAP CONECT H34 1 CAO CONECT H35 1 CAO CONECT H36 1 CAU CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAM CONECT H40 1 CAE CONECT H41 1 CAF CONECT H42 1 CAF CONECT H43 1 CAG CONECT H44 1 CAG CONECT H45 1 OBR CONECT H46 1 CAI CONECT H47 1 CAI CONECT H48 1 CAK CONECT H49 1 CAK CONECT H50 1 CAK END HET 1F5 94 HETSYN 1F5 Cotylenin A HETNAM 1F5 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5- HETNAM 2 1F5 hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl] HETNAM 3 1F5 -3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy HETNAM 4 1F5 )-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3 HETNAM 5 1F5 ,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene- HETNAM 6 1F5 1,5-diol FORMUL 1F5 C33 H50 O11 RESIDUE 1F6 50 CONECT C1 3 C2 C6 C25 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N7 3 C3 C8 C18 CONECT C8 3 N7 C9 O29 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 N11 O30 CONECT N11 3 C4 C10 C24 CONECT C12 3 C9 N13 H5 CONECT N13 3 C12 C14 H4 CONECT C14 4 N13 C15 H6 H7 CONECT C15 4 C14 O16 H8 H9 CONECT O16 2 C15 C17 CONECT C17 4 O16 H10 H11 H12 CONECT C18 3 N7 C19 C23 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 4 N11 H18 H19 H20 CONECT C25 4 C1 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT O29 1 C8 CONECT O30 1 C10 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H4 1 N13 END HET 1F6 50 HETNAM 1F6 (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5- HETNAM 2 1F6 phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H HETNAM 3 1F6 ,5H)-dione FORMUL 1F6 C21 H20 F3 N3 O3 RESIDUE 1F7 87 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O1 CONECT O2P 2 P H1 CONECT O3P 2 P C28 CONECT C1 3 O1C C2 S44 CONECT O1C 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 O3C C4 H4 CONECT O3C 2 C3 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C28 4 O3P C29 H29 H30 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H31 H32 H33 CONECT C31 4 C29 H34 H35 H36 CONECT C32 4 C29 O33 C34 H37 CONECT O33 2 C32 H38 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H39 CONECT C37 4 N36 C38 H40 H41 CONECT C38 4 C37 C39 H42 H43 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H44 CONECT C42 4 N41 C43 H45 H46 CONECT C43 4 C42 S44 H47 H48 CONECT S44 2 C1 C43 CONECT O1 2 P H49 CONECT H1 1 O2P CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O3C CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 O33 CONECT H39 1 N36 CONECT H40 1 C37 CONECT H41 1 C37 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 N41 CONECT H45 1 C42 CONECT H46 1 C42 CONECT H47 1 C43 CONECT H48 1 C43 xxCONECT H49 1 O1 END HET 1F7 87 HETNAM 1F7 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 1F7 utanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetrade HETNAM 3 1F7 canethioate FORMUL 1F7 C25 H49 N2 O9 P1 S1 RESIDUE 1F8 29 CONECT SD 2 C15 HSD CONECT C15 4 SD C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C24 CONECT C21 3 C20 C22 C28 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 3 C20 O23 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C21 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT HSD 1 SD CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 1F8 29 HETNAM 1F8 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide FORMUL 1F8 C12 H13 N1 O2 S1 RESIDUE 1FA 69 CONECT F25 1 C24 CONECT C24 4 F25 F27 F26 C21 CONECT F27 1 C24 CONECT F26 1 C24 CONECT C21 3 C24 C22 C20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 C17 CONECT C17 2 C18 C16 CONECT C16 2 C17 C3 CONECT C3 3 C16 C4 N2 CONECT C4 3 C3 C5 H4 CONECT N2 2 C3 C1 CONECT C1 3 N2 C7 C6 CONECT C7 2 C1 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S28 CONECT S28 2 C5 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C34 3 C29 C35 C33 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C33 H371 H372 CONECT C33 3 C34 C37 C32 CONECT C32 3 C31 C33 O38 CONECT O38 2 C32 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 3 C39 O42 O41 CONECT O42 1 C40 CONECT O41 2 C40 HO41 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO41 1 O41 END HET 1FA 69 HETSYN 1FA {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETH HETSYN 2 1FA YL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY} HETSYN 3 1FA -ACETIC ACID HETNAM 1FA [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUO HETNAM 2 1FA ROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO- HETNAM 3 1FA 1H-INDEN-4-YL)OXY]ACETIC ACID FORMUL 1FA C32 H27 F3 N2 O4 S1 RESIDUE 1FC 37 CONECT F24 1 C2' CONECT C2' 4 F24 C3' C1' H1 CONECT C3' 4 C2' O3' C4' H2 CONECT O3' 2 C3' H3 CONECT C4' 4 C3' C5' O4' H4 CONECT C5' 4 C4' O5' H5 H6 CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P H7 CONECT OP1 1 P CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C21 C4 CONECT C21 3 C5 O23 O22 CONECT O23 2 C21 H11 CONECT O22 1 C21 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H12 H13 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 C2' CONECT H2 1 C3' CONECT H3 1 O3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 OP2 CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 O23 CONECT H12 1 N4 CONECT H13 1 N4 CONECT OP3 2 P H8 CONECT H8 1 OP3 END HET 1FC 37 HETNAM 1FC 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 1FC ofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic ac HETNAM 3 1FC id FORMUL 1FC C10 H13 F1 N3 O9 P1 RESIDUE 1FD 21 CONECT F3 1 C1 CONECT C1 4 F3 F1 F2 O CONECT F1 1 C1 CONECT F2 1 C1 CONECT O 2 C1 C2 CONECT C2 3 O C7 C3 CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 C8 C4 CONECT C8 4 C5 N H3 H4 CONECT N 3 C8 H5 H6 CONECT C4 3 C5 C3 H8 CONECT C3 3 C2 C4 H9 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 N CONECT H6 1 N CONECT H8 1 C4 CONECT H9 1 C3 END HET 1FD 21 HETNAM 1FD 1-[4-(trifluoromethoxy)phenyl]methanamine FORMUL 1FD C8 H8 F3 N1 O1 RESIDUE 1FE 25 CONECT O2 1 C6 CONECT C6 3 O2 N2 N3 CONECT N2 3 C6 C5 H1 CONECT N3 3 C6 C7 H2 CONECT C7 3 N3 C5 C8 CONECT C5 3 N2 C7 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C8 3 C7 C2 H5 CONECT C2 3 C3 C8 N1 CONECT N1 3 C2 C1 H6 CONECT C1 3 N1 O1 C9 CONECT O1 1 C1 CONECT C9 4 C1 N4 H7 H8 CONECT N4 3 C9 H9 H10 CONECT H1 1 N2 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C8 CONECT H6 1 N1 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 N4 CONECT H10 1 N4 END HET 1FE 25 HETNAM 1FE N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide FORMUL 1FE C9 H10 N4 O2 RESIDUE 1FF 25 CONECT O1 2 C11 H1 CONECT C11 3 O1 O2 C1 CONECT O2 1 C11 CONECT C1 3 C11 C3 C2 CONECT C3 3 C1 N2 H2 CONECT N2 2 C3 N1 CONECT N1 3 N2 C4 C2 CONECT C4 4 N1 H3 H4 H5 CONECT C2 3 C1 N1 C5 CONECT C5 3 C2 C10 C6 CONECT C10 3 C5 C9 H6 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H9 CONECT C6 3 C5 C7 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 END HET 1FF 25 HETNAM 1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid FORMUL 1FF C11 H10 N2 O2 RESIDUE 1FG 49 CONECT O2 1 C15 CONECT C15 3 O2 N3 C16 CONECT N3 2 C15 C14 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 N4 CONECT C20 3 C21 C19 H1 CONECT C19 3 C20 C18 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C16 C18 H4 CONECT N4 3 C21 C14 H5 CONECT C14 3 N3 N4 C13 CONECT C13 4 C14 N1 H6 H7 CONECT N1 3 C13 C1 C2 CONECT C1 4 N1 H9 H10 H11 CONECT C2 4 N1 C3 H12 H13 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C12 C4 CONECT C12 3 N2 C11 C7 CONECT C11 3 C12 C10 H14 CONECT C10 3 C11 C9 H15 CONECT C9 3 C10 C8 H16 CONECT C8 3 C9 C7 H17 CONECT C7 3 C12 C8 C6 CONECT C6 4 C7 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 N2 C5 H22 H23 CONECT H1 1 C20 CONECT H2 1 C19 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 N4 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C8 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 END HET 1FG 49 HETNAM 1FG 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methy HETNAM 2 1FG l)amino}methyl)quinazolin-4(1H)-one FORMUL 1FG C21 H22 N4 O2 RESIDUE 1FH 87 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B CG CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 4 C1C CMC C3C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 4 C4C C2C CAC H3C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHC CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1FH 87 HETNAM 1FH 12-PHENYLHEME FORMUL 1FH C40 H38 Fe1 N4 O4 2+ RESIDUE 1FJ 38 CONECT C10 3 C03 N11 O19 CONECT C13 3 C17 C05 H1 CONECT C17 3 C13 S12 H2 CONECT C20 3 C24 C16 C25 CONECT C21 3 C22 C14 H3 CONECT C22 3 C21 C24 H4 CONECT C24 3 C20 C22 H5 CONECT N01 3 C02 C04 C05 CONECT C02 3 N01 C03 N07 CONECT C03 3 C10 C02 S08 CONECT C04 3 N01 S08 S15 CONECT C05 3 C13 N01 C06 CONECT C06 3 C05 C09 S12 CONECT N07 2 C02 C09 CONECT S08 3 C03 C04 H13 CONECT C09 3 C06 N07 O18 CONECT N11 3 C10 C14 H6 CONECT S12 2 C17 C06 CONECT C14 3 C21 N11 C16 CONECT S15 1 C04 CONECT C16 3 C20 C14 C23 CONECT O18 1 C09 CONECT O19 1 C10 CONECT C23 4 C16 H7 H8 H9 CONECT C25 4 C20 H10 H11 H12 CONECT H1 1 C13 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 N11 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 S08 END HET 1FJ 38 HETNAM 1FJ N-(2,3-dimethylphenyl)-5-oxo-1-thioxo-1,5-dihydro-2lamb HETNAM 2 1FJ da~4~-[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-car HETNAM 3 1FJ boxamide FORMUL 1FJ C17 H13 N3 O2 S3 RESIDUE 1FK 31 CONECT O 1 C1 CONECT C1 3 O C C2 CONECT C 4 C1 H1 H2 H3 CONECT C2 3 C1 N3 C3 CONECT N3 3 C2 C13 C9 CONECT C13 3 N3 C12 H4 CONECT C12 3 C13 C11 H5 CONECT C11 3 C12 N2 C10 CONECT N2 3 C11 H6 H7 CONECT C10 3 C11 C9 H8 CONECT C9 3 N3 C10 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C2 C4 H9 CONECT C5 3 C4 N1 N CONECT N1 2 C5 C8 CONECT C8 3 N1 C7 H10 CONECT C7 3 C8 C6 H11 CONECT C6 3 C7 N H12 CONECT N 2 C5 C6 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 N2 CONECT H7 1 N2 CONECT H8 1 C10 CONECT H9 1 C3 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C6 END HET 1FK 31 HETNAM 1FK 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone FORMUL 1FK C14 H12 N4 O1 RESIDUE 1FL 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAK HAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAL 1 OAL END HET 1FL 26 HETSYN 1FL Diflunisal HETNAM 1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID FORMUL 1FL C13 H8 F2 O3 RESIDUE 1FM 48 CONECT C2 3 C3 C11 C26 CONECT C3 3 C2 C14 C23 CONECT C11 3 C2 C16 O46 CONECT C14 3 C3 C15 H14 CONECT C15 3 C14 C16 O48 CONECT O15 2 C26 C31 CONECT C16 3 C11 C15 H16 CONECT C17 3 C23 C34 H17 CONECT C18 4 C31 C42 H18 H18A CONECT C23 3 C3 C17 H23 CONECT C24 4 C34 C39 O42 H24 CONECT C26 3 C2 O15 O38 CONECT C31 4 O15 C18 C62 H31 CONECT C34 4 C17 C24 H34 H34A CONECT O38 1 C26 CONECT C39 4 C24 C40 O44 H39 CONECT C40 3 C39 O40 C41 CONECT O40 1 C40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C18 C41 H42 CONECT O42 2 C24 HO42 CONECT O44 2 C39 HO44 CONECT O46 2 C11 HO46 CONECT O48 2 C15 C59 CONECT C59 4 O48 H59 H59A H59B CONECT C62 4 C31 H62 H62A H62B CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT HO44 1 O44 CONECT HO46 1 O46 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 END HET 1FM 48 HETSYN 1FM (5Z)-7-Oxozeaenol HETNAM 1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl HETNAM 2 1FM -3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8 HETNAM 3 1FM H)-dione FORMUL 1FM C19 H22 O7 RESIDUE 1FN 50 CONECT C13 3 C12 C8 F14 CONECT C18 3 C17 C20 C24 CONECT C17 3 C18 N15 O19 CONECT C20 3 C18 N21 O25 CONECT C22 3 C23 N21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C11 3 C12 C10 N15 CONECT C12 3 C13 C11 H12 CONECT C34 3 C33 C26 H34 CONECT C27 3 C1 C28 H27 CONECT C33 3 C34 C32 H33 CONECT C1 3 C27 C2 C6 CONECT C2 3 C1 N3 N29 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 C13 O7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT F14 1 C13 CONECT N15 3 C17 C11 HN15 CONECT O19 1 C17 CONECT N21 3 C20 C22 C26 CONECT O25 1 C20 CONECT C26 3 C34 N21 C30 CONECT C28 3 C27 N29 H28 CONECT N29 3 C2 C28 HN29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 F35 CONECT F35 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H12 1 C12 CONECT H34 1 C34 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H28 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 1FN 50 HETNAM 1FN 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyri HETNAM 2 1FN din-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxa HETNAM 3 1FN mide FORMUL 1FN C25 H16 F2 N4 O3 RESIDUE 1FO 36 CONECT OAA 1 CAQ CONECT OAB 1 CAR CONECT OAC 1 CAT CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS H12 CONECT FAF 1 CAU CONECT CAG 3 CAH CAQ HAG CONECT CAH 3 CAG CAV HAH CONECT CAI 3 CAQ CAS HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 NAP CAX HAM CONECT CAN 3 CAU CAW HAN CONECT CAO 3 CAV CAX HAO CONECT NAP 3 CAM CAV HNAP CONECT CAQ 3 OAA CAG CAI CONECT CAR 3 OAB OAD CAS CONECT CAS 3 OAE CAI CAR CONECT CAT 3 OAC CAW CAX CONECT CAU 3 FAF CAK CAN CONECT CAV 3 CAH CAO NAP CONECT CAW 3 CAL CAN CAT CONECT CAX 3 CAM CAO CAT CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT H12 1 OAE END HET 1FO 36 HETNAM 1FO 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxoh HETNAM 2 1FO exa-2,5-dienoic acid FORMUL 1FO C17 H12 F1 N1 O5 RESIDUE 1FP 18 CONECT OAA 1 CAB CONECT CAB 3 OAA NAH HAB CONECT CAC 4 CAE NAG HAC HACA CONECT CAD 4 CAF NAG HAD HADA CONECT CAE 4 CAC NAH HAE HAEA CONECT CAF 4 CAD NAH HAF HAFA CONECT NAG 3 CAC CAD HNAG CONECT NAH 3 CAB CAE CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET 1FP 18 HETNAM 1FP piperazine-1-carbaldehyde FORMUL 1FP C5 H10 N2 O1 RESIDUE 1FQ 36 CONECT OAA 1 CAQ CONECT OAB 2 CAR HOAB CONECT OAC 1 CAT CONECT OAD 1 CAR CONECT OAE 2 CAS H12 CONECT FAF 1 CAU CONECT CAG 3 CAH CAQ HAG CONECT CAH 3 CAG CAV HAH CONECT CAI 3 CAQ CAS HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAM CAU HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAK CAW HAM CONECT CAN 3 NAP CAX HAN CONECT CAO 3 CAV CAX HAO CONECT NAP 3 CAN CAV HNAP CONECT CAQ 3 OAA CAG CAI CONECT CAR 3 OAB OAD CAS CONECT CAS 3 OAE CAI CAR CONECT CAT 3 OAC CAW CAX CONECT CAU 3 FAF CAJ CAK CONECT CAV 3 CAH CAO NAP CONECT CAW 3 CAL CAM CAT CONECT CAX 3 CAN CAO CAT CONECT HOAB 1 OAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT H12 1 OAE END HET 1FQ 36 HETNAM 1FQ (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydrox HETNAM 2 1FQ y-4-oxohexa-2,5-dienoic acid FORMUL 1FQ C17 H12 F1 N1 O5 RESIDUE 1FR 51 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 C25 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 N7 C29 H22 CONECT C17 4 C14 C18 H17 H17A CONECT C15 3 C14 C10 H15 CONECT C12 3 C13 C11 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C17 C15 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 3 C10 C4 N9 CONECT C4 3 C8 C5 C3 CONECT C5 3 C4 C6 O21 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 N7 CONECT CL 1 C12 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 O20 H19 H19A CONECT O20 2 C19 HO20 CONECT O21 2 C5 N9 CONECT N9 2 C8 O21 CONECT N1 2 C6 C2 CONECT N7 3 C22 C2 HN7 CONECT C29 4 C22 H29 H29A H29B CONECT C25 3 C26 C24 H25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 C25 END HET 1FR 51 HETSYN 1FR 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c] HETSYN 2 1FR pyridin-3-yl]-phenyl}-propan-1-ol HETNAM 1FR 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5 HETNAM 2 1FR ,4-c]pyridin-3-yl)phenyl]propan-1-ol FORMUL 1FR C23 H22 Cl1 N3 O2 RESIDUE 1FT 50 CONECT OAH 2 PBA H1 CONECT PBA 4 OAH OAI OAJ O6 CONECT OAI 1 PBA CONECT OAJ 2 PBA H2 CONECT O6 2 PBA C6 CONECT C6 4 O6 C5 H3 H4 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H6 CONECT O4 2 C4 H7 CONECT C3 4 C4 O3 C2 H8 CONECT O3 2 C3 H9 CONECT C2 4 C3 O2 C1 H10 CONECT O2 2 C2 H11 CONECT C1 4 O5 C2 SAP H12 CONECT SAP 2 C1 CAZ CONECT CAZ 4 SAP CAX CAR H13 CONECT CAX 4 CAZ OAG CAT H14 CONECT OAG 2 CAX H15 CONECT CAT 4 CAX OAC CAQ H16 CONECT OAC 2 CAT H17 CONECT CAQ 4 CAT OAB OAN H18 CONECT OAB 2 CAQ H19 CONECT OAN 2 CAQ CAR CONECT CAR 4 CAZ OAN CAK H20 CONECT CAK 4 CAR OAA H21 H22 CONECT OAA 2 CAK H23 CONECT H1 1 OAH CONECT H2 1 OAJ CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C2 CONECT H11 1 O2 CONECT H12 1 C1 CONECT H13 1 CAZ CONECT H14 1 CAX CONECT H15 1 OAG CONECT H16 1 CAT CONECT H17 1 OAC CONECT H18 1 CAQ CONECT H19 1 OAB CONECT H20 1 CAR CONECT H21 1 CAK CONECT H22 1 CAK CONECT H23 1 OAA END HET 1FT 50 HETSYN 1FT thiocellobiose-6P HETNAM 1FT 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D- HETNAM 2 1FT glucopyranose FORMUL 1FT C12 H23 O13 P1 S1 RESIDUE 1FV 70 CONECT CAM 4 CAH CBF H1 H2 CONECT CAH 4 CAM CAN H3 H4 CONECT CAN 4 CAH CBF H5 H6 CONECT CBF 4 CAM CAN CAZ H7 CONECT CAZ 3 CBF OAA NAV CONECT OAA 1 CAZ CONECT NAV 3 CAZ CAI H8 CONECT CAI 4 NAV CAG H9 H10 CONECT CAG 4 CAI CAJ H11 H12 CONECT CAJ 4 CAG NAW H13 H14 CONECT NAW 3 CAJ C4 H15 CONECT C4 3 NAW N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CBG C6 CONECT CBG 4 C5 CAO CAP H16 CONECT CAO 4 CBG CAP H17 H18 CONECT CAP 4 CBG CAO H19 H20 CONECT C6 3 C5 N1 H21 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAX CONECT NAX 3 C2 CBB H22 CONECT CBB 3 NAX CAF CAD CONECT CAF 3 CBB CBA H23 CONECT CAD 3 CBB CAB H24 CONECT CAB 3 CAD CAC H25 CONECT CAC 3 CAB CBA H26 CONECT CBA 3 CAF CAC CAS CONECT CAS 4 CBA NBH H27 H28 CONECT NBH 3 CAS CAQ CAR CONECT CAQ 4 NBH CAK H30 H31 CONECT CAK 4 CAQ OAY H32 H33 CONECT OAY 2 CAK CAL CONECT CAL 4 OAY CAR H34 H35 CONECT CAR 4 NBH CAL H36 H37 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAN CONECT H6 1 CAN CONECT H7 1 CBF CONECT H8 1 NAV CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 NAW CONECT H16 1 CBG CONECT H17 1 CAO CONECT H18 1 CAO CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 C6 CONECT H22 1 NAX CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAB CONECT H26 1 CAC CONECT H27 1 CAS CONECT H28 1 CAS CONECT H30 1 CAQ CONECT H31 1 CAQ CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAL CONECT H35 1 CAL CONECT H36 1 CAR CONECT H37 1 CAR END HET 1FV 70 HETSYN 1FV MRT67307 HETNAM 1FV N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl HETNAM 2 1FV ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami HETNAM 3 1FV de FORMUL 1FV C26 H36 N6 O2 RESIDUE 1FW 49 CONECT O26 1 C25 CONECT C25 3 O26 C27 N8 CONECT C27 3 C25 C28 C5 CONECT C28 3 C27 C2 H1 CONECT C5 3 C27 N6 C4 CONECT N6 2 C5 C7 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C28 C3 F1 CONECT F1 1 C2 CONECT N8 3 C25 C7 C9 CONECT C7 3 N6 N8 H4 CONECT C9 4 N8 C17 C10 H5 CONECT C17 3 C9 N19 O18 CONECT N19 3 C17 C20 H6 CONECT C20 3 N19 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H7 CONECT C23 3 C22 S24 H8 CONECT S24 2 C20 C23 CONECT O18 1 C17 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 4 C12 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C11 C15 H20 H21 CONECT H1 1 C28 CONECT H2 1 C4 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N19 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 END HET 1FW 49 HETNAM 1FW (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl) HETNAM 2 1FW -N-(1,3-thiazol-2-yl)propanamide FORMUL 1FW C20 H21 F1 N4 O2 S1 RESIDUE 1FX 50 CONECT O28 1 C27 CONECT C27 3 O28 C29 N10 CONECT C29 3 C27 C30 C5 CONECT C30 3 C29 C2 H1 CONECT C5 3 C29 N6 C4 CONECT N6 3 C5 C8 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C30 C3 F1 CONECT F1 1 C2 CONECT N10 3 C27 C8 C11 CONECT C8 3 N6 N10 O9 CONECT O9 1 C8 CONECT C11 4 N10 C19 C12 H5 CONECT C19 3 C11 N21 O20 CONECT N21 3 C19 C22 H6 CONECT C22 3 N21 N23 S26 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H7 CONECT C25 3 C24 S26 H8 CONECT S26 2 C22 C25 CONECT O20 1 C19 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 C14 C18 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C13 C17 H20 H21 CONECT H1 1 C30 CONECT H2 1 N6 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 N21 CONECT H7 1 C24 CONECT H8 1 C25 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 END HET 1FX 50 HETNAM 1FX (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquin HETNAM 2 1FX azolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide FORMUL 1FX C20 H21 F1 N4 O3 S1 RESIDUE 1FY 53 CONECT O18 1 C17 CONECT C17 3 O18 N19 C9 CONECT N19 3 C17 C20 H1 CONECT C20 3 N19 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H2 CONECT C23 3 C22 S24 H3 CONECT S24 2 C20 C23 CONECT C9 4 C17 N8 C10 H4 CONECT N8 3 C9 C7 C25 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 N5 H7 H8 CONECT N5 3 C6 S2 C27 CONECT S2 4 N5 O4 C1 O3 CONECT O4 1 S2 CONECT C1 4 S2 H9 H10 H11 CONECT O3 1 S2 CONECT C27 4 N5 C25 H12 H13 CONECT C25 3 N8 C27 O26 CONECT O26 1 C25 CONECT C10 4 C9 C11 H14 H15 CONECT C11 4 C10 C12 C16 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C14 C16 H23 H24 CONECT C16 4 C11 C15 H25 H26 CONECT H1 1 N19 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C9 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 END HET 1FY 53 HETNAM 1FY (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin- HETNAM 2 1FY 1-yl]-N-(1,3-thiazol-2-yl)propanamide FORMUL 1FY C17 H26 N4 O4 S2 RESIDUE 1FZ 47 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 C5M CONECT C6 3 C5 N1 H1 CONECT C5M 4 C5 H2 H3 H4 CONECT N3 3 C4 C2 H5 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H6 CONECT C2' 4 C1' C3' H7 H8 CONECT C3' 4 C2' O3' C4' H9 CONECT O3' 2 C3' H10 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H11 CONECT C5' 4 C4' O5' H12 H13 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT N3A 3 PA PB H15 CONECT PB 4 N3A O1B O2B O3B CONECT O1B 2 PB H16 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG H17 CONECT O3G 1 PG CONECT O2G 2 PG H18 CONECT H1 1 C6 CONECT H2 1 C5M CONECT H3 1 C5M CONECT H4 1 C5M CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C4' CONECT H12 1 C5' CONECT H13 1 C5' xxCONECT H14 1 O2A CONECT H15 1 N3A xxCONECT H16 1 O1B xxCONECT H17 1 O1G xxCONECT H18 1 O2G END HET 1FZ 47 HETNAM 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 1FZ amino}phosphoryl]thymidine FORMUL 1FZ C10 H18 N3 O13 P3 RESIDUE 1G0 48 CONECT O1 2 C2 H1 CONECT C2 4 O1 C4 C7 H2 CONECT C4 4 C2 C5 H3 H4 CONECT C5 4 C4 C7 C8 H5 CONECT C7 4 C2 C5 H6 H7 CONECT C8 3 C5 N9 N17 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C18 CONECT C11 3 C10 C12 N17 CONECT C12 3 C11 N13 N14 CONECT N13 3 C12 H8 H9 CONECT N14 2 C12 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C15 N17 H11 CONECT N17 3 C8 C11 C16 CONECT C18 3 C10 C19 C30 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 O22 C29 CONECT O22 2 C21 C23 CONECT C23 3 O22 C24 C28 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C26 C28 H17 CONECT C28 3 C23 C27 H18 CONECT C29 3 C21 C30 H19 CONECT C30 3 C18 C29 H20 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N13 CONECT H9 1 N13 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 END HET 1G0 48 HETNAM 1G0 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin HETNAM 2 1G0 -3-yl]cyclobutanol FORMUL 1G0 C22 H20 N4 O2 RESIDUE 1G1 95 CONECT C12 3 O13 C8 N14 CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H43 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H45 H46 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H47 CONECT C1 3 C2 C6 H48 CONECT C4 3 C3 C5 H49 CONECT C5 3 C4 C6 H50 CONECT C6 3 C1 C5 H51 CONECT N14 3 C12 C15 H42 CONECT C15 4 N14 C25 C16 H32 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT C16 4 C15 C17 H33 H34 CONECT C17 4 C16 C18 C19 H35 CONECT C18 4 C17 H39 H40 H41 CONECT C19 4 C17 H36 H37 H38 CONECT N27 3 C25 C28 H31 CONECT C28 4 N27 C33 C29 H21 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT C29 4 C28 C30 H22 H23 CONECT C30 4 C29 C31 C32 H24 CONECT C31 4 C30 H28 H29 H30 CONECT C32 4 C30 H25 H26 H27 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C33 C36 H20 CONECT H43 1 C8 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT H42 1 N14 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H31 1 N27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 END HET 1G1 95 HETNAM 1G1 N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound HETNAM 2 1G1 form FORMUL 1G1 C33 H49 N7 O5 S1 RESIDUE 1G2 23 CONECT C12 3 O13 C8 OXT CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H43 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H45 H46 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H47 CONECT C1 3 C2 C6 H48 CONECT C4 3 C3 C5 H49 CONECT C5 3 C4 C6 H50 CONECT C6 3 C1 C5 H51 CONECT H43 1 C8 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 1G2 23 HETNAM 1G2 (2S)-2-azido-3-phenylpropanoic acid FORMUL 1G2 C9 H9 N3 O2 RESIDUE 1G3 37 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C36 H20 H21 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 CONECT H21 1 N35 END HET 1G3 37 HETNAM 1G3 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan- HETNAM 2 1G3 2-amine FORMUL 1G3 C12 H20 N2 O2 S1 RESIDUE 1G4 43 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 4 NB CAA H11 H12 CONECT CAA 4 CA NA CBA H13 CONECT NA 3 CB CAA H14 CONECT CBA 4 CAA CGA H15 H16 CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 H17 CONECT CE2 3 CD2 CZA H18 CONECT CZA 3 CE2 OHA CE1 CONECT OHA 2 CZA H19 CONECT CE1 3 CZA CD1 H20 CONECT CD1 3 CGA CE1 H21 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H11 1 CA CONECT H12 1 CA CONECT H13 1 CAA CONECT H14 1 NA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CD2 CONECT H18 1 CE2 CONECT H19 1 OHA CONECT H20 1 CE1 CONECT H21 1 CD1 END HET 1G4 43 HETNAM 1G4 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one FORMUL 1G4 C18 H20 N2 O3 RESIDUE 1G5 80 CONECT C1 3 C6 C2 H5 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 C9 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 O8 CONECT C7 4 C3 H1 H2 H3 CONECT C9 3 C4 O32 N10 CONECT O8 2 C2 H4 CONECT O32 1 C9 CONECT N10 3 C9 C11 H8 CONECT C11 4 N10 C15 C12 H9 CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT C12 4 C11 C13 C14 H10 CONECT C13 4 C12 H11 H12 H13 CONECT C14 4 C12 H14 H15 H16 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C40 H18 CONECT C19 3 C18 O33 N20 CONECT O33 1 C19 CONECT C40 4 C18 O41 H19 H20 CONECT O41 2 C40 H21 CONECT O38 1 S36 CONECT S36 4 O38 O37 C39 C35 CONECT O37 1 S36 CONECT C39 4 S36 H28 H29 H30 CONECT C35 4 S36 C23 H26 H27 CONECT C23 4 C35 C21 H24 H25 CONECT C21 4 C23 C22 N20 H23 CONECT C22 4 C21 C24 H31 H32 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H33 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C30 C28 CONECT C30 4 C27 N31 H35 H36 CONECT N31 3 C30 H37 H38 CONECT C28 3 C27 C29 H40 CONECT C29 3 C24 C28 H41 CONECT N20 3 C19 C21 H22 CONECT H5 1 C1 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 O8 CONECT H8 1 N10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 O41 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 CONECT H26 1 C35 CONECT H27 1 C35 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H23 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 N31 CONECT H38 1 N31 CONECT H40 1 C28 CONECT H41 1 C29 CONECT H22 1 N20 END HET 1G5 80 HETNAM 1G5 HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound f HETNAM 2 1G5 orm FORMUL 1G5 C28 H40 N4 O7 S1 RESIDUE 1G6 101 CONECT C12 3 O13 C8 N14 CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H45 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H47 H48 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H49 CONECT C1 3 C2 C6 H53 CONECT C4 3 C3 C5 H50 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H52 CONECT C25 3 O26 C15 N27 CONECT O26 1 C25 CONECT C15 4 C25 C16 N14 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H35 CONECT C21 3 C22 C20 H36 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 N24 H37 H38 CONECT N24 3 C23 H39 H40 CONECT C19 3 C20 C18 H42 CONECT C18 3 C17 C19 H43 CONECT N14 3 C12 C15 H44 CONECT N27 3 C25 C28 H31 CONECT C28 4 N27 C33 C29 H21 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT C29 4 C28 C30 H22 H23 CONECT C30 4 C29 C31 C32 H24 CONECT C31 4 C30 H28 H29 H30 CONECT C32 4 C30 H25 H26 H27 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C33 C36 H20 CONECT H45 1 C8 CONECT H47 1 C7 CONECT H48 1 C7 CONECT H49 1 C2 CONECT H53 1 C1 CONECT H50 1 C4 CONECT H51 1 C5 CONECT H52 1 C6 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 N24 CONECT H40 1 N24 CONECT H42 1 C19 CONECT H43 1 C18 CONECT H44 1 N14 CONECT H31 1 N27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 END HET 1G6 101 HETNAM 1G6 N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulf HETNAM 2 1G6 one, bound form FORMUL 1G6 C37 H50 N8 O5 S1 RESIDUE 1G7 43 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 OH4 CZB CONECT OH4 2 CE4 H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD1 CD2 CONECT CD1 3 CGA CE1 H14 CONECT CE1 3 CD1 CZA H15 CONECT CZA 3 CE1 OHA CE2 CONECT OHA 2 CZA H16 CONECT CE2 3 CZA CD2 H17 CONECT CD2 3 CGA CE2 H18 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 OH4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CD1 CONECT H15 1 CE1 CONECT H16 1 OHA CONECT H17 1 CE2 CONECT H18 1 CD2 END HET 1G7 43 HETNAM 1G7 (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)pipe HETNAM 2 1G7 razine-2,5-dione FORMUL 1G7 C18 H18 N2 O5 RESIDUE 1G8 28 CONECT C25 3 O26 C15 OXT CONECT O26 1 C25 CONECT C15 4 C25 C16 N14 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H35 CONECT C21 3 C22 C20 H36 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 N24 H37 H38 CONECT N24 3 C23 H39 H40 CONECT C19 3 C20 C18 H42 CONECT C18 3 C17 C19 H43 CONECT N14 3 C15 H44 H2 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 N24 CONECT H40 1 N24 CONECT H42 1 C19 CONECT H43 1 C18 CONECT H44 1 N14 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT CONECT H2 1 N14 END HET 1G8 28 HETNAM 1G8 4-(aminomethyl)-D-phenylalanine FORMUL 1G8 C10 H14 N2 O2 RESIDUE 1G9 31 CONECT OB 1 CB CONECT CB 3 OB NA CAB CONECT NA 3 CB CAA H1 CONECT CAA 4 NA CBA CA H2 CONECT CBA 4 CAA H3 H4 H5 CONECT CAB 4 CB NB CBB H6 CONECT NB 3 CAB CA H7 CONECT CA 3 CAA NB OA CONECT OA 1 CA CONECT CBB 4 CAB CGB H8 H9 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H10 CONECT CE4 3 CD4 CZB H11 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H12 CONECT CE3 3 CZB CD3 H13 CONECT CD3 3 CGB CE3 H14 CONECT H1 1 NA CONECT H2 1 CAA CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CAB CONECT H7 1 NB CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CD4 CONECT H11 1 CE4 CONECT H12 1 OHB CONECT H13 1 CE3 CONECT H14 1 CD3 END HET 1G9 31 HETNAM 1G9 (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dion HETNAM 2 1G9 e FORMUL 1G9 C12 H14 N2 O3 RESIDUE 1GA 38 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 C04 H5 CONECT C04 4 C03 C05 H7 H8 CONECT C05 3 C04 C06 C17 CONECT C06 3 C05 C07 H9 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 N09 C16 CONECT N09 3 C08 C10 H11 CONECT C10 4 N09 C11 H12 H13 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H15 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C02 C13 H19 H20 CONECT C15 4 C11 H21 H22 H23 CONECT C16 3 C08 C17 H24 CONECT C17 3 C05 C16 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H5 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 N09 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H15 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 END HET 1GA 38 HETSYN 1GA (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13) HETSYN 2 1GA ,4,8,11,14-pentaene HETNAM 1GA Geraniline FORMUL 1GA C16 H21 N1 RESIDUE 1GB 45 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 CE1 CONECT CE2 3 CD2 CZ3 H14 CONECT CZ3 3 CE2 CH2 H15 CONECT CH2 3 CZ3 CZ2 H16 CONECT CZ2 3 CH2 CE1 H17 CONECT CE1 3 CD2 CZ2 NE1 CONECT NE1 3 CE1 CD1 H18 CONECT CD1 3 CGA NE1 H19 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CE2 CONECT H15 1 CZ3 CONECT H16 1 CH2 CONECT H17 1 CZ2 CONECT H18 1 NE1 CONECT H19 1 CD1 END HET 1GB 45 HETNAM 1GB (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)pipe HETNAM 2 1GB razine-2,5-dione FORMUL 1GB C20 H19 N3 O3 RESIDUE 1GC 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 1GC 49 HETNAM 1GC 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)ph HETNAM 2 1GC osphoryl]methyl}phosphoryl]guanosine FORMUL 1GC C11 H18 N5 O12 P3 RESIDUE 1GE 65 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 C16 CONECT C6 3 C1 C5 H3 CONECT C10 3 C1 N11 N12 CONECT N11 2 C10 H4 CONECT N12 3 C10 H5 H6 CONECT N13 3 C4 C14 H7 CONECT C14 4 N13 C15 C32 H8 CONECT C15 4 C14 C16 C17 H9 CONECT C16 4 C5 C15 C19 H10 CONECT C17 4 C15 C18 H11 H12 CONECT C18 3 C17 C19 C24 CONECT C19 3 C16 C18 C27 CONECT C24 3 C18 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C19 C26 H16 CONECT C32 3 C14 C34 C38 CONECT C34 3 C32 C35 C41 CONECT C35 3 C34 C36 H17 CONECT C36 3 C35 C37 O59 CONECT C37 3 C36 C38 O54 CONECT C38 3 C32 C37 H18 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 H19 CONECT C43 3 C42 C44 H20 CONECT C44 3 C43 C45 C51 CONECT C45 3 C44 C46 H21 CONECT C46 3 C41 C45 H22 CONECT C51 3 C44 O52 O53 CONECT O52 2 C51 H23 CONECT O53 1 C51 CONECT O54 2 C37 C55 CONECT C55 4 O54 H24 H25 H26 CONECT O59 2 C36 H27 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N11 CONECT H5 1 N12 CONECT H6 1 N12 CONECT H7 1 N13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C35 CONECT H18 1 C38 CONECT H19 1 C42 CONECT H20 1 C43 CONECT H21 1 C45 CONECT H22 1 C46 CONECT H23 1 O52 CONECT H24 1 C55 CONECT H25 1 C55 CONECT H26 1 C55 CONECT H27 1 O59 END HET 1GE 65 HETNAM 1GE 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro HETNAM 2 1GE -5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybi HETNAM 3 1GE phenyl-4-carboxylic acid FORMUL 1GE C31 H27 N3 O4 RESIDUE 1GG 64 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT CL4 1 C42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C1 N12 N13 CONECT N12 2 C11 HN12 CONECT N13 3 C11 HN13 HN1A CONECT C14 4 C4 N15 H14 H14A CONECT N15 3 C14 C18 HN15 CONECT C18 3 N15 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 N24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C28 C29 CONECT C23 3 C22 N24 C42 CONECT N24 3 C20 C23 C45 CONECT C28 4 C22 C30 H28 H27 CONECT C29 4 C22 C36 H29 H281 CONECT C30 4 C28 H30 H30A H291 CONECT C36 4 C29 H36 H36A H301 CONECT C42 3 CL4 C23 N43 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 N48 CONECT C45 3 N24 C44 O46 CONECT O46 1 C45 CONECT N48 3 C44 C49 H31 CONECT C49 4 N48 C50 C52 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C49 C51 H52 H52A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H27 1 C28 CONECT H281 1 C29 CONECT H291 1 C30 CONECT H301 1 C36 CONECT H31 1 N48 END HET 1GG 64 HETNAM 1GG (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylam HETNAM 2 1GG ino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a] HETNAM 3 1GG pyrazine-6-carboxamide FORMUL 1GG C24 H31 Cl1 N6 O2 RESIDUE 1GH 52 CONECT O2 1 C13 CONECT C13 3 O2 N1 N3 CONECT N1 3 C13 C6 C5 CONECT C6 4 N1 C8 C7 H6 CONECT C8 3 C6 N2 C9 CONECT N2 2 C8 C12 CONECT C12 3 N2 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C7 4 C6 H71C H72C H73C CONECT N3 3 C13 C14 H3 CONECT C14 3 N3 C5 C15 CONECT C5 3 N1 C14 C4 CONECT C15 3 C14 N4 H15 CONECT N4 2 C15 C16 CONECT C16 3 N4 C4 C17 CONECT C4 3 C5 C16 C3 CONECT C3 3 C4 C2 HA CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C2 C19 CONECT C2 3 C3 C18 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11C H12C H13C CONECT C19 3 C18 C22 C20 CONECT C22 3 C19 C23 O3 CONECT C23 4 C22 H231 H232 H233 CONECT O3 2 C22 N5 CONECT N5 2 O3 C20 CONECT C20 3 C19 N5 C21 CONECT C21 4 C20 H211 H212 H213 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HA 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 1GH 52 HETNAM 1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(P HETNAM 2 1GH YRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ON HETNAM 3 1GH E FORMUL 1GH C23 H21 N5 O3 RESIDUE 1GJ 43 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C28 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 C26 CONECT C06 3 C05 C07 N18 CONECT C07 3 C06 C08 C16 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 C16 CONECT C12 4 C11 F13 F14 F15 CONECT F13 1 C12 CONECT F14 1 C12 CONECT F15 1 C12 CONECT C16 3 C07 C11 N17 CONECT N17 2 C16 N18 CONECT N18 3 C06 N17 C19 CONECT C19 4 N18 C20 H7 H8 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C20 C24 H13 CONECT C26 3 C05 O27 C28 CONECT O27 2 C26 H14 CONECT C28 3 C02 C26 H15 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 O27 CONECT H15 1 C28 END HET 1GJ 43 HETNAM 1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene HETNAM 2 1GJ -1,3-diol FORMUL 1GJ C21 H15 F3 N2 O2 RESIDUE 1GK 39 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 C15 CONECT C14 3 C10 C13 H14 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 O23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O23 H22 CONECT O23 2 C19 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN12 1 N12 END HET 1GK 39 HETNAM 1GK N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-py HETNAM 2 1GK rrole-2-carboxamide FORMUL 1GK C18 H16 N2 O3 RESIDUE 1GL 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1GL 25 HETNAM 1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 1GL C7 H14 O4 RESIDUE 1GM 36 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 N01 H4 H5 CONECT N01 3 C02 N02 C10 CONECT N02 2 N01 C03 CONECT C03 3 N02 C04 C09 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 F01 F02 F03 CONECT F01 1 C05 CONECT F02 1 C05 CONECT F03 1 C05 CONECT C06 3 C04 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C03 C08 C10 CONECT C10 3 N01 C09 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 O01 C15 CONECT O01 2 C14 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 O02 CONECT O02 2 C16 H13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 O01 CONECT H12 1 C15 CONECT H13 1 O02 END HET 1GM 36 HETNAM 1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene- HETNAM 2 1GM 1,3-diol FORMUL 1GM C16 H13 F3 N2 O2 RESIDUE 1GN 25 CONECT C2 4 C3 C1 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O5 2 C1 C5 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1GN 25 HETNAM 1GN 2-DEOXY-2-AMINOGALACTOSE FORMUL 1GN C6 H13 N1 O5 RESIDUE 1GO 26 CONECT C10 3 N09 O11 C12 CONECT C13 3 C12 C14 S17 CONECT C15 3 C14 C16 H1 CONECT N01 3 S02 H2 H3 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 N06 S18 CONECT N06 2 C05 N07 CONECT N07 2 N06 C08 CONECT C08 3 N07 N09 S18 CONECT N09 3 C10 C08 H4 CONECT O11 1 C10 CONECT C12 4 C10 C13 H5 H6 CONECT C14 3 C13 C15 H7 CONECT C16 3 C15 S17 H8 CONECT S17 2 C13 C16 CONECT S18 2 C05 C08 CONECT H1 1 C15 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 N09 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 END HET 1GO 26 HETNAM 1GO N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl) HETNAM 2 1GO acetamide FORMUL 1GO C8 H8 N4 O3 S3 RESIDUE 1GP 19 CONECT C3 4 C2 O2 H31 H32 CONECT O3 2 C2 HO3 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C1 4 C2 O1P H11 H12 CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P HO4P CONECT P 4 O1P O2P O3P O4P CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO3P 1 O3P xxCONECT HO4P 1 O4P END HET 1GP 19 HETNAM 1GP SN-GLYCEROL-1-PHOSPHATE FORMUL 1GP C3 H9 O6 P1 RESIDUE 1GQ 42 CONECT C10 3 C09 C11 H1 CONECT C13 3 C11 C14 H2 CONECT C17 3 C16 C18 H3 CONECT C20 3 C21 C19 C25 CONECT C21 4 C20 F22 F23 F24 CONECT C01 4 C02 H4 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 4 C02 C04 H9 H10 CONECT C04 4 C03 N05 H11 H12 CONECT N05 3 C04 N06 C25 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C14 CONECT C09 3 C10 C08 H13 CONECT C11 3 C10 C13 O12 CONECT O12 2 C11 H14 CONECT C14 3 C13 C08 O15 CONECT O15 2 C14 H15 CONECT C16 3 C17 C07 C25 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C25 3 C20 N05 C16 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C09 CONECT H14 1 O12 CONECT H15 1 O15 CONECT H16 1 C18 CONECT H17 1 C19 END HET 1GQ 42 HETNAM 1GQ 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene- HETNAM 2 1GQ 1,3-diol FORMUL 1GQ C18 H17 F3 N2 O2 RESIDUE 1GR 42 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 4 C02 N01 H8 H9 CONECT N01 3 C04 N02 C05 CONECT N02 2 N01 C12 CONECT C05 3 N01 C06 C11 CONECT C06 3 C05 C07 C08 CONECT C07 4 C06 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT C08 3 C06 C09 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C11 H12 CONECT C11 3 C05 C10 C12 CONECT C12 3 N02 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 O01 C17 CONECT O01 2 C16 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 O02 CONECT O02 2 C18 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 O01 CONECT H16 1 C17 CONECT H17 1 O02 END HET 1GR 42 HETNAM 1GR 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3- HETNAM 2 1GR yl]benzene-1,3-diol FORMUL 1GR C18 H17 F3 N2 O2 RESIDUE 1GS 42 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 4 C02 N01 H8 H9 CONECT N01 3 C04 N02 C12 CONECT N02 2 N01 C05 CONECT C05 3 N02 C06 C11 CONECT C06 3 C05 C07 C08 CONECT C07 4 C06 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT C08 3 C06 C09 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C11 H12 CONECT C11 3 C05 C10 C12 CONECT C12 3 N01 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 O01 C17 CONECT O01 2 C16 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 O02 CONECT O02 2 C18 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 O01 CONECT H16 1 C17 CONECT H17 1 O02 END HET 1GS 42 HETNAM 1GS 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3- HETNAM 2 1GS yl]benzene-1,3-diol FORMUL 1GS C18 H17 F3 N2 O2 RESIDUE 1GT 40 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H4 CONECT C03 4 C02 C04 H5 H3 CONECT C04 4 C03 N05 H6 H7 CONECT N05 3 C04 N06 C25 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C14 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H10 CONECT C13 3 C11 C14 H11 CONECT C14 3 C08 C13 O15 CONECT O15 2 C14 H12 CONECT C16 3 C07 C17 C25 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 C25 CONECT C21 4 C20 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C25 3 N05 C16 C20 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 O12 CONECT H11 1 C13 CONECT H12 1 O15 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H3 1 C03 END HET 1GT 40 HETNAM 1GT 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-y HETNAM 2 1GT l]benzene-1,3-diol FORMUL 1GT C18 H15 F3 N2 O2 RESIDUE 1GU 40 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H4 CONECT C03 4 C02 C04 H6 H7 CONECT C04 4 C03 N05 H8 H9 CONECT N05 3 C04 N06 C17 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C13 CONECT C09 4 C08 F10 F11 F12 CONECT F10 1 C09 CONECT F11 1 C09 CONECT F12 1 C09 CONECT C13 3 C08 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C07 C15 C17 CONECT C17 3 N05 C16 C18 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 H15 CONECT C23 3 C21 C24 H16 CONECT C24 3 C18 C23 O25 CONECT O25 2 C24 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H4 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O22 CONECT H16 1 C23 CONECT H17 1 O25 END HET 1GU 40 HETNAM 1GU 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-y HETNAM 2 1GU l]benzene-1,3-diol FORMUL 1GU C18 H15 F3 N2 O2 RESIDUE 1GV 37 CONECT C01 3 C02 C06 O02 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C18 CONECT C06 3 C01 C05 H3 CONECT C07 3 C04 S01 C10 CONECT S01 2 C07 C08 CONECT C08 3 S01 C09 C11 CONECT C09 3 C08 C10 H4 CONECT C10 3 C07 C09 H5 CONECT C11 3 C08 C12 C16 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 O01 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 C17 CONECT O01 2 C14 H9 CONECT O02 2 C01 H10 CONECT C17 4 C16 H11 H12 H13 CONECT C18 4 C05 H14 H15 H16 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 O01 CONECT H10 1 O02 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 END HET 1GV 37 HETNAM 1GV 4,4'-thiene-2,5-diylbis(3-methylphenol) FORMUL 1GV C18 H16 O2 S1 RESIDUE 1GW 69 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CBF CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C6' 4 C5' O6' H6' H22 CONECT O6' 2 C6' H23 CONECT OAB 1 CBA CONECT CAP 3 CAQ CBE HAP CONECT CAQ 3 CAP CBF HAQ CONECT SAZ 2 CBE CBF CONECT CBA 3 OAB CBE HBA CONECT CBE 3 CAP SAZ CBA CONECT CBF 3 C5 CAQ SAZ CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H6' 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBA 1 CBA END HET 1GW 69 HETNAM 1GW 5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-G HETNAM 2 1GW ALACTOSE FORMUL 1GW C20 H26 N2 O18 P2 S1 RESIDUE 1GZ 94 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 SBK H2 H3 H4 CONECT SBK 2 CAA CAQ CONECT CAQ 3 SBK CAR H5 CONECT CAR 3 CAQ CBM H7 CONECT CBM 3 CAR OAE SBL CONECT OAE 1 CBM CONECT SBL 2 CBM CAV CONECT CAV 4 SBL CAT H9 H10 CONECT CAT 4 CAV NBC H11 H12 CONECT NBC 3 CAT CBN H13 CONECT CBN 3 NBC OAF CAW CONECT OAF 1 CBN CONECT CAW 4 CBN CAU H14 H15 CONECT CAU 4 CAW NBD H16 H17 CONECT NBD 3 CAU CBO H18 CONECT CBO 3 NBD OAG CBT CONECT OAG 1 CBO CONECT CBT 4 CBO OAL CBY H19 CONECT OAL 2 CBT H20 CONECT CBY 4 CBT CAB CAC CAZ CONECT CAB 4 CBY H21 H22 H23 CONECT CAC 4 CBY H24 H25 H26 CONECT CAZ 4 CBY OBG H27 H28 CONECT OBG 2 CAZ PCB CONECT PCB 4 OBG OAP OAJ OBJ CONECT OAP 1 PCB CONECT OAJ 2 PCB H29 CONECT OBJ 2 PCB PCA CONECT PCA 4 OBJ OAO OAI O5' CONECT OAO 1 PCA CONECT OAI 2 PCA H30 CONECT O5' 2 PCA C5' CONECT C5' 4 O5' C4' H31 H32 CONECT C4' 4 C5' O4' C3' H33 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H34 CONECT O3' 2 C3' PBZ CONECT PBZ 4 O3' OAM OAN OAH CONECT OAM 1 PBZ CONECT OAN 2 PBZ H35 CONECT OAH 2 PBZ H36 CONECT C2' 4 C3' O2' C1' H37 CONECT O2' 2 C2' H38 CONECT C1' 4 O4' C2' N9 H39 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H40 CONECT N6 3 C6 H41 H42 CONECT H1 1 C8 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H9 1 CAV CONECT H10 1 CAV CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 NBC CONECT H14 1 CAW CONECT H15 1 CAW CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 NBD CONECT H19 1 CBT CONECT H20 1 OAL CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H27 1 CAZ CONECT H28 1 CAZ xxCONECT H29 1 OAJ xxCONECT H30 1 OAI CONECT H31 1 C5' CONECT H32 1 C5' CONECT H33 1 C4' CONECT H34 1 C3' xxCONECT H35 1 OAN xxCONECT H36 1 OAH CONECT H37 1 C2' CONECT H38 1 O2' CONECT H39 1 C1' CONECT H40 1 C2 CONECT H41 1 N6 CONECT H42 1 N6 END HET 1GZ 94 HETNAM 1GZ methylthioacryloyl-CoA FORMUL 1GZ C25 H40 N7 O17 P3 S2 RESIDUE 1H1 22 CONECT O2 1 C3 CONECT C3 3 O2 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H1 H2 CONECT C1 4 C2 H3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 O3 C6 H8 CONECT O3 2 C5 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 2 C6 N CONECT N 1 C7 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 O3 CONECT H10 1 C6 CONECT H11 1 C6 END HET 1H1 22 HETNAM 1H1 ethyl (3R)-4-cyano-3-hydroxybutanoate FORMUL 1H1 C7 H11 N1 O3 RESIDUE 1H2 39 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H3 CONECT C11 3 C10 C12 H4 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C3 H5 CONECT C9 4 C5 C10 O1 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C3 3 C4 C8 C2 CONECT O1 2 C9 H9 CONECT C15 3 C14 C10 H10 CONECT O 2 C7 H11 CONECT C2 3 C3 C16 C1 CONECT C16 3 C2 C17 O2 CONECT C17 4 C16 H12 H13 H14 CONECT O2 2 C16 N CONECT N 2 O2 C1 CONECT C1 3 C2 N C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 O CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 1H2 39 HETNAM 1H2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl) HETNAM 2 1H2 methyl]phenol FORMUL 1H2 C18 H17 N1 O3 RESIDUE 1H3 39 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H3 CONECT C11 3 C10 C12 H4 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C3 H5 CONECT C9 4 C5 C10 O1 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C3 3 C4 C8 C2 CONECT O1 2 C9 H9 CONECT C15 3 C14 C10 H10 CONECT O 2 C7 H11 CONECT C2 3 C3 C16 C1 CONECT C16 3 C2 C17 O2 CONECT C17 4 C16 H12 H13 H14 CONECT O2 2 C16 N CONECT N 2 O2 C1 CONECT C1 3 C2 N C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 O CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 1H3 39 HETNAM 1H3 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl) HETNAM 2 1H3 methyl]phenol FORMUL 1H3 C18 H17 N1 O3 RESIDUE 1H4 65 CONECT C14 4 C13 C15 H1 H2 CONECT C11 3 C12 N04 H3 CONECT C10 3 N03 N04 N05 CONECT C12 3 C11 C13 C09 CONECT C13 4 C14 C12 C15 H4 CONECT C01 4 C02 C04 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 4 C02 C04 H9 H10 CONECT C04 4 C01 C03 C05 H11 CONECT C05 3 C04 O01 N01 CONECT O01 1 C05 CONECT N01 3 C05 C06 H12 CONECT C06 4 N01 C07 H13 H14 CONECT C07 4 C06 C08 H15 H16 CONECT C08 4 C07 N02 H17 H18 CONECT N02 3 C08 C09 H19 CONECT C09 3 C12 N02 N03 CONECT N03 2 C10 C09 CONECT N04 2 C11 C10 CONECT C15 4 C14 C13 H20 H21 CONECT N05 3 C10 C16 H22 CONECT C16 3 N05 C17 C21 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 N CONECT C19 3 C18 C20 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C16 C20 H26 CONECT N 3 C18 C22 C CONECT C22 4 N C23 H27 H31 CONECT C23 4 C22 C24 H28 H32 CONECT C24 4 C23 C H29 H30 CONECT C 3 N C24 O CONECT O 1 C CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 N01 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C07 CONECT H17 1 C08 CONECT H18 1 C08 CONECT H19 1 N02 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 N05 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C22 CONECT H32 1 C23 END HET 1H4 65 HETNAM 1H4 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl HETNAM 2 1H4 ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami HETNAM 3 1H4 de FORMUL 1H4 C25 H32 N6 O2 RESIDUE 1H5 42 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H3 CONECT C8 4 C5 C9 C10 N14 CONECT C9 4 C8 F28 H4 H5 CONECT C10 4 C8 C11 F15 H6 CONECT C11 4 C10 O12 H7 H8 CONECT C13 3 N14 O12 N16 CONECT N14 2 C8 C13 CONECT C1 3 C2 C6 N17 CONECT F7 1 C4 CONECT O12 2 C11 C13 CONECT F15 1 C10 CONECT N16 3 C13 H9 H10 CONECT N17 3 C1 C18 H11 CONECT C18 3 N17 C19 O20 CONECT C19 3 C18 N21 C25 CONECT O20 1 C18 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 H12 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C19 C24 H14 CONECT C26 2 C23 N27 CONECT N27 1 C26 CONECT F28 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 N16 CONECT H10 1 N16 CONECT H11 1 N17 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 END HET 1H5 42 HETNAM 1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dih HETNAM 2 1H5 ydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridin HETNAM 3 1H5 e-2-carboxamide FORMUL 1H5 C18 H14 F3 N5 O2 RESIDUE 1H6 42 CONECT C13 3 O12 N14 N16 CONECT C3 3 C2 C4 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 N17 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H3 CONECT C10 4 C8 C11 F15 H4 CONECT C9 4 C8 H5 H6 H7 CONECT C8 4 C5 C10 C9 N14 CONECT C11 4 C10 O12 H8 H9 CONECT F7 1 C4 CONECT O12 2 C13 C11 CONECT N14 2 C13 C8 CONECT F15 1 C10 CONECT N16 3 C13 H10 H11 CONECT N17 3 C1 C18 H12 CONECT C18 3 N17 C19 O20 CONECT C19 3 C18 N21 C25 CONECT O20 1 C18 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 H13 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H14 CONECT C25 3 C19 C24 H15 CONECT C26 2 C23 N27 CONECT N27 1 C26 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H12 1 N17 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C25 END HET 1H6 42 HETNAM 1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H- HETNAM 2 1H6 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb HETNAM 3 1H6 oxamide FORMUL 1H6 C18 H15 F2 N5 O2 RESIDUE 1H7 42 CONECT C2 3 C1 C3 H1 CONECT C4 3 C7 C3 N5 CONECT C6 3 C1 N5 H2 CONECT C7 3 C4 N8 O9 CONECT C10 2 C1 N11 CONECT C1 3 C2 C6 C10 CONECT C3 3 C2 C4 H3 CONECT N5 2 C4 C6 CONECT N8 3 C7 C12 H4 CONECT O9 1 C7 CONECT N11 1 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 F27 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H7 CONECT C18 4 C16 C19 N23 C25 CONECT C19 4 C18 H8 H9 H10 CONECT C20 4 O21 C25 H11 H12 CONECT O21 2 C20 C22 CONECT C22 3 O21 N23 N24 CONECT N23 2 C18 C22 CONECT N24 3 C22 H13 H14 CONECT C25 4 C18 C20 F26 H15 CONECT F26 1 C25 CONECT F27 1 C15 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 N8 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 N24 CONECT H14 1 N24 CONECT H15 1 C25 END HET 1H7 42 HETNAM 1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H- HETNAM 2 1H7 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb HETNAM 3 1H7 oxamide FORMUL 1H7 C18 H15 F2 N5 O2 RESIDUE 1HA 103 CONECT OAJ 2 CBT H1 CONECT CBT 3 OAJ CBW CBU CONECT CBW 3 CBT CAV CBV CONECT CAV 3 CBW CAR H2 CONECT CAR 3 CAV CAQ H3 CONECT CAQ 3 CAR CAU H4 CONECT CAU 3 CAQ CBV H5 CONECT CBV 3 CBW CAU CAW CONECT CAW 3 CBV CAT H6 CONECT CAT 3 CAW CBU H7 CONECT CBU 3 CBT CAT CBR CONECT CBR 3 CBU OAF SBO CONECT OAF 1 CBR CONECT SBO 2 CBR CBA CONECT CBA 4 SBO CAY H8 H9 CONECT CAY 4 CBA NBH H10 H11 CONECT NBH 3 CAY CBP H12 CONECT CBP 3 NBH OAD CBB CONECT OAD 1 CBP CONECT CBB 4 CBP CAZ H13 H14 CONECT CAZ 4 CBB NBI H15 H16 CONECT NBI 3 CAZ CBQ H17 CONECT CBQ 3 NBI OAE CBZ CONECT OAE 1 CBQ CONECT CBZ 4 CBQ OAK CCF H18 CONECT OAK 2 CBZ H19 CONECT CCF 4 CBZ CAA CAB CBD CONECT CAA 4 CCF H20 H21 H22 CONECT CAB 4 CCF H23 H24 H25 CONECT CBD 4 CCF OBK H26 H27 CONECT OBK 2 CBD PCI CONECT PCI 4 OBK OAP OAI OBN CONECT OAP 2 PCI H28 CONECT OAI 1 PCI CONECT OBN 2 PCI PCH CONECT PCH 4 OBN OAO OAH O5' CONECT OAO 1 PCH CONECT OAH 2 PCH H29 CONECT O5' 2 PCH C5' CONECT C5' 4 O5' C4' H30 H31 CONECT C4' 4 C5' O4' C3' H32 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H33 CONECT O3' 2 C3' PCG CONECT PCG 4 O3' OAM OAN OAG CONECT OAM 1 PCG CONECT OAN 2 PCG H34 CONECT OAG 2 PCG H35 CONECT C2' 4 C3' O2' C1' H36 CONECT O2' 2 C2' H37 CONECT C1' 4 O4' C2' N9 H38 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H39 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H40 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H41 H42 CONECT H1 1 OAJ CONECT H2 1 CAV CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAU CONECT H6 1 CAW CONECT H7 1 CAT CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 CAY CONECT H11 1 CAY CONECT H12 1 NBH CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 CAZ CONECT H16 1 CAZ CONECT H17 1 NBI CONECT H18 1 CBZ CONECT H19 1 OAK CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CBD CONECT H27 1 CBD xxCONECT H28 1 OAP xxCONECT H29 1 OAH CONECT H30 1 C5' CONECT H31 1 C5' CONECT H32 1 C4' CONECT H33 1 C3' xxCONECT H34 1 OAN xxCONECT H35 1 OAG CONECT H36 1 C2' CONECT H37 1 O2' CONECT H38 1 C1' CONECT H39 1 C8 CONECT H40 1 C2 CONECT H41 1 N6 CONECT H42 1 N6 END HET 1HA 103 HETNAM 1HA 1-hydroxy-2-naphthoyl-CoA FORMUL 1HA C32 H42 N7 O18 P3 S1 RESIDUE 1HB 27 CONECT C 4 CA O H16 H17 CONECT CD 3 CG OE1 NE2 CONECT CG 4 CD CB H1 H2 CONECT N 3 CA H3 H4 CONECT OE1 1 CD CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 H6 H7 H8 CONECT CH2 4 NE2 H9 H10 H11 CONECT CA 4 C N CB H12 CONECT CB 4 CG CA H13 H14 CONECT O 2 C H15 CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CH1 CONECT H7 1 CH1 CONECT H8 1 CH1 CONECT H9 1 CH2 CONECT H10 1 CH2 CONECT H11 1 CH2 CONECT H12 1 CA CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 O CONECT H16 1 C CONECT H17 1 C END HET 1HB 27 HETSYN 1HB N,N-dimethyl-L-glutamine aldehyde, bound form HETNAM 1HB (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide FORMUL 1HB C7 H16 N2 O2 RESIDUE 1HD 21 CONECT C 4 CA O1 H12 H13 CONECT CD 3 OE1 C1 N1 CONECT N 3 CA H1 H2 CONECT OE1 1 CD CONECT CA 4 C N CB H4 CONECT CB 4 CA N1 H5 H6 CONECT C1 4 CD H7 H8 H9 CONECT N1 3 CD CB H10 CONECT O1 2 C H11 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 N1 CONECT H11 1 O1 CONECT H12 1 C CONECT H13 1 C END HET 1HD 21 HETNAM 1HD N-[(2S)-2-amino-3-hydroxypropyl]acetamide FORMUL 1HD C5 H12 N2 O2 RESIDUE 1HE 96 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NBC 3 CBN CAT H2 CONECT CBN 3 NBC OAF CAW CONECT OAF 1 CBN CONECT CAW 4 CBN CAU H3 H4 CONECT CAU 4 CAW NBD H5 H6 CONECT NBD 3 CAU CBO H7 CONECT CBO 3 NBD OAG CBT CONECT OAG 1 CBO CONECT CBT 4 CBO OAL CBY H8 CONECT OAL 2 CBT H9 CONECT CBY 4 CBT CAB CAC CAZ CONECT CAB 4 CBY H10 H11 H12 CONECT CAC 4 CBY H13 H14 H15 CONECT CAZ 4 CBY OBG H16 H17 CONECT OBG 2 CAZ PCB CONECT PCB 4 OBG OAP OAJ OBJ CONECT OAP 2 PCB H18 CONECT OAJ 1 PCB CONECT OBJ 2 PCB PCA CONECT PCA 4 OBJ OAO OAI O5' CONECT OAO 2 PCA H19 CONECT OAI 1 PCA CONECT O5' 2 PCA C5' CONECT C5' 4 O5' C4' H20 H21 CONECT C4' 4 C5' O4' C3' H22 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H23 CONECT O3' 2 C3' PBZ CONECT PBZ 4 O3' OAM OAN OAH CONECT OAM 2 PBZ H24 CONECT OAN 1 PBZ CONECT OAH 2 PBZ H25 CONECT C2' 4 C3' O2' C1' H26 CONECT O2' 2 C2' H27 CONECT C1' 4 O4' C2' N9 H28 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H29 CONECT N6 3 C6 H30 H31 CONECT CAA 4 SBK H32 H33 H34 CONECT SBK 2 CAA CAQ CONECT CAQ 4 SBK CAR H35 H36 CONECT CAR 4 CAQ CBM H37 H38 CONECT CBM 3 CAR OAE SBL CONECT OAE 1 CBM CONECT SBL 2 CBM CAV CONECT CAV 4 SBL CAT H39 H40 CONECT CAT 4 NBC CAV H41 H42 CONECT H1 1 C8 CONECT H2 1 NBC CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CAU CONECT H6 1 CAU CONECT H7 1 NBD CONECT H8 1 CBT CONECT H9 1 OAL CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAZ CONECT H17 1 CAZ xxCONECT H18 1 OAP xxCONECT H19 1 OAO CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C3' xxCONECT H24 1 OAM xxCONECT H25 1 OAH CONECT H26 1 C2' CONECT H27 1 O2' CONECT H28 1 C1' CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H35 1 CAQ CONECT H36 1 CAQ CONECT H37 1 CAR CONECT H38 1 CAR CONECT H39 1 CAV CONECT H40 1 CAV CONECT H41 1 CAT CONECT H42 1 CAT END HET 1HE 96 HETNAM 1HE 3-methylmercaptopropionate-CoA (MMPA-CoA) FORMUL 1HE C25 H42 N7 O17 P3 S2 RESIDUE 1HF 38 CONECT C9 3 C10 S C12 CONECT C10 3 C9 C11 H9 CONECT C13 3 O2 C14 H12 CONECT C6 3 C5 N C8 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 C2 S1 CONECT N1 2 N C7 CONECT C2 3 C3 C1 H6 CONECT C 3 C1 C5 N2 CONECT C1 3 C2 C H7 CONECT C5 3 C6 C4 C CONECT N 2 C6 N1 CONECT C7 3 N1 S N3 CONECT C8 3 C6 O N2 CONECT O 1 C8 CONECT N2 3 C C8 H1 CONECT S 2 C9 C7 CONECT C11 3 C10 O2 C15 CONECT C12 3 C9 O1 N3 CONECT O1 1 C12 CONECT N3 3 C7 C12 H8 CONECT O2 2 C13 C11 CONECT C14 3 C13 C15 H11 CONECT C15 3 C11 C14 H10 CONECT S1 4 C3 O3 O4 O5 CONECT O3 1 S1 CONECT O4 2 S1 H2 CONECT O5 1 S1 CONECT H9 1 C10 CONECT H12 1 C13 CONECT H4 1 C4 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H1 1 N2 CONECT H8 1 N3 CONECT H11 1 C14 CONECT H10 1 C15 CONECT H2 1 O4 END HET 1HF 38 HETNAM 1HF (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3- HETNAM 2 1HF thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydr HETNAM 3 1HF o-1H-indole-5-sulfonic acid FORMUL 1HF C16 H10 N4 O6 S2 RESIDUE 1HG 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 F31 H2 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H6 H7 CONECT C15 4 C6 H8 H9 H10 CONECT N16 3 C9 C17 H11 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C18 C23 H14 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N14 CONECT H7 1 N14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N16 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 END HET 1HG 45 HETNAM 1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoro HETNAM 2 1HG methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl} HETNAM 3 1HG -5-cyanopyridine-2-carboxamide FORMUL 1HG C19 H14 F5 N5 O2 RESIDUE 1HH 45 CONECT C8 3 C9 C7 H1 CONECT C3 4 C2 O4 C31 H2 CONECT C5 3 O4 N6 N19 CONECT C9 3 C8 C10 H3 CONECT C11 3 C14 C7 H4 CONECT C14 3 C11 C10 C1 CONECT C7 3 C8 C11 N20 CONECT C2 4 C3 C1 F18 H5 CONECT C21 3 C22 N20 O23 CONECT C22 3 C21 C24 N28 CONECT C12 4 C1 H6 H7 H8 CONECT C10 3 C9 C14 F13 CONECT C1 4 C14 C2 C12 N6 CONECT O4 2 C3 C5 CONECT N6 2 C5 C1 CONECT F13 1 C10 CONECT F15 1 C31 CONECT F16 1 C31 CONECT F17 1 C31 CONECT F18 1 C2 CONECT N19 3 C5 H9 H10 CONECT N20 3 C7 C21 H11 CONECT O23 1 C21 CONECT C24 3 C22 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 N28 H14 CONECT N28 2 C22 C27 CONECT C29 2 C26 N30 CONECT N30 1 C29 CONECT C31 4 C3 F15 F16 F17 CONECT H1 1 C8 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C2 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N19 CONECT H10 1 N19 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C27 END HET 1HH 45 HETNAM 1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoro HETNAM 2 1HH methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl} HETNAM 3 1HH -5-cyanopyridine-2-carboxamide FORMUL 1HH C19 H14 F5 N5 O2 RESIDUE 1HJ 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H7 H8 CONECT C15 4 C6 H9 H10 H11 CONECT N16 3 C9 C17 H12 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H13 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H14 CONECT C24 3 C18 C23 H15 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1HJ 45 HETNAM 1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6- HETNAM 2 1HJ dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri HETNAM 3 1HJ dine-2-carboxamide FORMUL 1HJ C19 H15 F4 N5 O2 RESIDUE 1HK 41 CONECT O1 2 C1 H2 CONECT C1 3 O1 C18 C2 CONECT C18 3 C1 O2 C17 CONECT O2 2 C18 C19 CONECT C19 4 O2 H192 H191 H193 CONECT C17 3 C18 C4 H13 CONECT C4 3 C17 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C5 4 C4 C6 H5 H14 CONECT C6 4 C5 C7 H6 H15 CONECT C7 3 C6 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H7 H8 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C8 C15 CONECT C8 3 C9 C16 N2 CONECT N2 2 C8 N1 CONECT N1 3 C7 N2 H1 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H10 CONECT C12 3 C11 C13 H9 CONECT H2 1 O1 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H193 1 C19 CONECT H13 1 C17 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H14 1 C5 CONECT H6 1 C6 CONECT H15 1 C6 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H1 1 N1 CONECT H12 1 C15 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 END HET 1HK 41 HETNAM 1HK 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-met HETNAM 2 1HK hoxyphenol FORMUL 1HK C19 H18 N2 O2 RESIDUE 1HL 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H7 H8 CONECT C15 4 C6 H9 H10 H11 CONECT N16 3 C9 C17 H12 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H13 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H14 CONECT C24 3 C18 C23 H15 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1HL 45 HETNAM 1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6- HETNAM 2 1HL dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri HETNAM 3 1HL dine-2-carboxamide FORMUL 1HL C19 H15 F4 N5 O2 RESIDUE 1HM 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT C4 3 O3 N5 N14 CONECT C6 4 C2 C15 N5 C7 CONECT C12 3 C7 C11 F13 CONECT C15 4 C6 F31 H4 H5 CONECT C17 3 C18 N16 O19 CONECT C18 3 C17 N20 C24 CONECT O3 2 C1 C4 CONECT N5 2 C4 C6 CONECT C7 3 C6 C12 C8 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H7 CONECT C11 3 C12 C10 H8 CONECT F13 1 C12 CONECT N14 3 C4 H9 H10 CONECT N16 3 C17 C9 H11 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C18 C23 H14 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N14 CONECT H10 1 N14 CONECT H11 1 N16 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 END HET 1HM 45 HETNAM 1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluorometh HETNAM 2 1HM yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-c HETNAM 3 1HM yanopyridine-2-carboxamide FORMUL 1HM C19 H14 F5 N5 O2 RESIDUE 1HN 22 CONECT C1 3 O1 C2 C8A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C9 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT O3 2 C9 HO3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C9 3 C2 O2 O3 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 C1 C8 C4A CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 1HN 22 HETNAM 1HN 1-hydroxynaphthalene-2-carboxylic acid FORMUL 1HN C11 H8 O3 RESIDUE 1HO 42 CONECT C27 3 C26 C21 H1 CONECT C28 2 C25 N29 CONECT C26 3 C27 C25 H2 CONECT O22 1 C20 CONECT C20 3 O22 N19 C21 CONECT N19 3 C20 C14 H3 CONECT C15 3 C16 C14 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C8 F18 CONECT C1 3 N2 O6 N7 CONECT C3 4 C8 C4 C9 N2 CONECT C8 3 C17 C3 C13 CONECT C4 4 C3 C5 F11 F12 CONECT C5 4 C4 O6 H6 H7 CONECT C9 4 C3 F10 H8 H9 CONECT N2 2 C1 C3 CONECT O6 2 C1 C5 CONECT N7 3 C1 H10 H11 CONECT F10 1 C9 CONECT F11 1 C4 CONECT F12 1 C4 CONECT C13 3 C8 C14 H12 CONECT C14 3 N19 C15 C13 CONECT F18 1 C17 CONECT C21 3 C27 C20 N23 CONECT N23 2 C21 C24 CONECT C24 3 N23 C25 H13 CONECT C25 3 C28 C26 C24 CONECT N29 1 C28 CONECT H1 1 C27 CONECT H2 1 C26 CONECT H3 1 N19 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N7 CONECT H11 1 N7 CONECT H12 1 C13 CONECT H13 1 C24 END HET 1HO 42 HETNAM 1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-di HETNAM 2 1HO hydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridi HETNAM 3 1HO ne-2-carboxamide FORMUL 1HO C18 H13 F4 N5 O2 RESIDUE 1HP 30 CONECT CAI 3 CAQ CAO HAI CONECT CAQ 3 CAI NAR CAP CONECT NAR 3 CAQ CAA CAM CONECT CAA 4 NAR HAA1 HAA2 HAA3 CONECT CAM 3 NAR NAB NAK CONECT NAB 3 CAM HAB1 HAB2 CONECT NAK 2 CAM CAP CONECT CAP 3 CAQ NAK NAJ CONECT NAJ 2 CAP CAH CONECT CAH 3 NAJ CAO HAH CONECT CAO 3 CAI CAH CAN CONECT CAN 3 CAO CAF CAG CONECT CAF 3 CAN CAD HAF CONECT CAD 3 CAF CAL HAD CONECT CAL 3 CAD OAC CAE CONECT OAC 2 CAL HOAC CONECT CAE 3 CAL CAG HAE CONECT CAG 3 CAN CAE HAG CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 1HP 30 HETNAM 1HP 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pheno HETNAM 2 1HP l FORMUL 1HP C13 H12 N4 O1 RESIDUE 1HQ 42 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H3 CONECT N9 3 C7 C12 H4 CONECT C15 3 C14 C16 F18 CONECT C1 3 C2 C6 C10 CONECT C7 3 C4 N9 O8 CONECT O8 1 C7 CONECT C10 2 C1 N11 CONECT N11 1 C10 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C16 3 C15 C17 C19 CONECT C17 3 C12 C16 H7 CONECT F18 1 C15 CONECT C19 4 C16 C20 N24 C25 CONECT C20 4 C19 C21 H8 H9 CONECT C21 4 C20 O22 H10 H11 CONECT O22 2 C21 C23 CONECT C23 3 O22 N24 N28 CONECT N24 2 C19 C23 CONECT C25 4 C19 F26 F27 H12 CONECT F26 1 C25 CONECT F27 1 C25 CONECT N28 3 C23 H13 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N9 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C17 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C25 CONECT H13 1 N28 CONECT H14 1 N28 END HET 1HQ 42 HETNAM 1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1, HETNAM 2 1HQ 3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carbox HETNAM 3 1HQ amide FORMUL 1HQ C18 H14 F3 N5 O2 RESIDUE 1HR 24 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAC CAO CONECT OAC 1 CAJ CONECT CAO 4 CAJ CAI CAP H2 CONECT CAI 4 CAO CAP H3 H4 CONECT CAP 4 CAO CAI CAK H5 CONECT CAK 3 CAP OAB CAN CONECT OAB 1 CAK CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H6 CONECT CAM 3 CAH CL2 CAL CONECT CL2 1 CAM CONECT CAL 3 CAM CLA CAF CONECT CLA 1 CAL CONECT CAF 3 CAL CAG H7 CONECT CAG 3 CAN CAF H8 CONECT H1 1 OAA CONECT H2 1 CAO CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAP CONECT H6 1 CAH CONECT H7 1 CAF CONECT H8 1 CAG END HET 1HR 24 HETNAM 1HR (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic a HETNAM 2 1HR cid FORMUL 1HR C11 H8 Cl2 O3 RESIDUE 1HS 23 CONECT CAK 4 CAJ H1 H2 H3 CONECT CAJ 4 CAK OAC CAI H4 CONECT OAC 2 CAJ H5 CONECT CAI 4 CAJ SAH H6 H7 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF H8 H9 CONECT CAF 4 CAG SAE H10 H11 CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 1 SAE CONECT OAB 2 SAE H12 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAJ CONECT H5 1 OAC CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 OAB END HET 1HS 23 HETNAM 1HS 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid FORMUL 1HS C5 H12 O4 S2 RESIDUE 1HT 107 CONECT CAB 4 CAR H1 H2 H3 CONECT CAR 4 CAB CAU H4 H5 CONECT CAU 4 CAR CAV H6 H63 CONECT CAV 4 CAU CAW H7 H64 CONECT CAW 4 CAV CAX H8 H9 CONECT CAX 4 CAW CBA H10 H11 CONECT CBA 4 CAX CBL H12 H13 CONECT CBL 3 CBA OAL OBD CONECT OAL 1 CBL CONECT OBD 2 CBL CBT CONECT CBT 4 OBD CBV CBS H14 CONECT CBV 4 CBT CBX CBQ H15 CONECT CBX 4 CBV OBG CAI CBB CONECT OBG 2 CBX CBI CONECT CBI 3 OBG OAJ CAE CONECT OAJ 1 CBI CONECT CAE 4 CBI H16 H17 H18 CONECT CAI 4 CBX H19 H20 H21 CONECT CBB 4 CBX CBR H22 H23 CONECT CBR 4 CBB OBC CBY H24 CONECT OBC 2 CBR CBK CONECT CBK 3 OBC OAK CAY CONECT OAK 1 CBK CONECT CAY 4 CBK CAS H27 H28 CONECT CAS 4 CAY CAC H29 H30 CONECT CAC 4 CAS H31 H32 H33 CONECT CBY 4 CBR OBH CBW CBU CONECT OBH 2 CBY CBM CONECT CBM 3 OBH OAM CAZ CONECT OAM 1 CBM CONECT CAZ 4 CBM CAT H36 H25 CONECT CAT 4 CAZ CAD H37 H26 CONECT CAD 4 CAT H38 H39 H40 CONECT CBW 4 CBY CAH OAP CBP CONECT CAH 4 CBW H41 H42 H43 CONECT OAP 2 CBW H44 CONECT CBP 3 CBW OAO OBF CONECT OAO 1 CBP CONECT OBF 2 CBP CBU CONECT CBU 4 CBY OBF CBQ H47 CONECT CBQ 3 CBV CBU CBN CONECT CBN 3 CBQ CAG CBS CONECT CAG 4 CBN H50 H51 H52 CONECT CBS 4 CBT CBN OBE H53 CONECT OBE 2 CBS CBO CONECT CBO 3 OBE OAN CBJ CONECT OAN 1 CBO CONECT CBJ 3 CBO CAF CAQ CONECT CAF 4 CBJ H55 H56 H57 CONECT CAQ 3 CBJ CAA H58 CONECT CAA 4 CAQ H60 H61 H62 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAU CONECT H7 1 CAV CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 CAX CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CBT CONECT H15 1 CBV CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAE CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CBR CONECT H27 1 CAY CONECT H28 1 CAY CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CAC CONECT H32 1 CAC CONECT H33 1 CAC CONECT H36 1 CAZ CONECT H37 1 CAT CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAD CONECT H41 1 CAH CONECT H42 1 CAH CONECT H43 1 CAH CONECT H44 1 OAP CONECT H47 1 CBU CONECT H50 1 CAG CONECT H51 1 CAG CONECT H52 1 CAG CONECT H53 1 CBS CONECT H55 1 CAF CONECT H56 1 CAF CONECT H57 1 CAF CONECT H58 1 CAQ CONECT H60 1 CAA CONECT H61 1 CAA CONECT H62 1 CAA CONECT H63 1 CAU CONECT H64 1 CAV CONECT H25 1 CAZ CONECT H26 1 CAT END HET 1HT 107 HETNAM 1HT (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(but HETNAM 2 1HT anoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbu HETNAM 3 1HT t-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroaz HETNAM 4 1HT uleno[4,5-b]furan-7-yl octanoate FORMUL 1HT C38 H56 O13 RESIDUE 1HW 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 O24 CONECT C10 3 C3 C9 N13 CONECT C11 4 C9 C14 N12 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C2 C8 H6 H7 CONECT C9 4 C10 C11 C8 H8 CONECT F31 1 C28 CONECT C28 4 F31 F29 F30 O27 CONECT F29 1 C28 CONECT F30 1 C28 CONECT O27 2 C28 C17 CONECT C17 3 O27 C16 C18 CONECT C16 3 C17 F26 C15 CONECT F26 1 C16 CONECT C15 3 C16 C14 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C14 H11 CONECT C14 3 C11 C15 C19 CONECT C8 4 C7 C9 H12 H13 CONECT N12 3 C11 C20 N13 CONECT C20 3 N12 O23 C21 CONECT O23 1 C20 CONECT C21 4 C20 O22 H14 H15 CONECT O22 2 C21 H16 CONECT N13 2 C10 N12 CONECT O24 2 C5 C25 CONECT C25 4 O24 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H4 1 C11 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 O22 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 1HW 49 HETNAM 1HW 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-m HETNAM 2 1HW ethoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-h HETNAM 3 1HW ydroxyethanone FORMUL 1HW C21 H18 F4 N2 O4 RESIDUE 1HX 34 CONECT C4 3 C3 C5 C7 CONECT C6 3 C1 C5 H1 CONECT C1 3 C6 C2 H2 CONECT C3 3 C4 C2 F20 CONECT C2 3 C1 C3 H3 CONECT C5 3 C4 C6 CL2 CONECT C7 4 C4 C10 N8 H4 CONECT C9 3 N8 O11 C12 CONECT CL2 1 C5 CONECT F20 1 C3 CONECT C10 4 C7 H5 H6 H7 CONECT N8 3 C7 C9 H8 CONECT O11 1 C9 CONECT C12 3 C9 C16 N13 CONECT C16 3 C12 C15 H9 CONECT C15 3 C16 C14 H10 CONECT C14 3 C15 C18 N13 CONECT C18 2 C14 N19 CONECT N19 1 C18 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 H11 H12 H13 CONECT H1 1 C6 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 N8 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 END HET 1HX 34 HETNAM 1HX N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-met HETNAM 2 1HX hyl-1H-pyrrole-2-carboxamide FORMUL 1HX C15 H13 Cl1 F1 N3 O1 RESIDUE 1HZ 54 CONECT O1P 1 S CONECT S 4 O1P O2P C22 N5' CONECT O2P 1 S CONECT C22 4 S C21 H1 H2 CONECT C21 4 C22 C19 H3 H4 CONECT C19 3 C21 C18 C14 CONECT C18 3 C19 C17 H5 CONECT C17 3 C18 C16 H6 CONECT C16 3 C17 C15 H7 CONECT C15 3 C16 O15 C14 CONECT O15 2 C15 H8 CONECT C14 3 C19 C15 O14 CONECT O14 2 C14 H9 CONECT N5' 3 S C5' H10 CONECT C5' 4 N5' C4' H11 H12 CONECT C4' 4 C5' O4' C3' H13 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H14 CONECT C2' 4 C1' O2' C3' H15 CONECT O2' 2 C2' H16 CONECT C3' 4 C4' C2' O3' H17 CONECT O3' 2 C3' H18 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H19 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H20 H21 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C18 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 O15 CONECT H9 1 O14 CONECT H10 1 N5' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 C4' CONECT H14 1 C1' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C8 CONECT H20 1 N6 CONECT H21 1 N6 CONECT H22 1 C2 END HET 1HZ 54 HETNAM 1HZ 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}am HETNAM 2 1HZ ino)adenosine FORMUL 1HZ C18 H22 N6 O7 S1 RESIDUE 1IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT S1 2 C9 C14 CONECT C14 4 S1 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 1IG 55 HETNAM 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET HETNAM 3 1IG AMIDE FORMUL 1IG C20 H26 N6 O2 S1 RESIDUE 1IN 96 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 C28 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 N1 C26 CONECT C32 3 C33 C28 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N5 H34 CONECT C35 3 C28 N5 H35 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT C26 4 C27 C31 H261 H262 CONECT C28 3 C27 C32 C35 CONECT N5 2 C34 C35 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 END HET 1IN 96 HETSYN 1IN L-738,317 HETNAM 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL HETNAM 2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI HETNAM 3 1IN NE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL 1IN C35 H51 N5 O5 RESIDUE 1IP 27 CONECT OAG 1 PAP CONECT PAP 4 OAG OAH OAE CAJ CONECT OAH 2 PAP HOAH CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAM HAJ1 HAJ2 CONECT CAM 3 CAJ OAC N CONECT OAC 1 CAM CONECT N 3 CAM CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 xxCONECT HOAH 1 OAH xxCONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 1IP 27 HETNAM 1IP N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE FORMUL 1IP C6 H11 N2 O7 P1 RESIDUE 1IQ 40 CONECT C5' 3 C6' CA' C4' CONECT C6' 3 C5' C7' N1' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C8' CA' H9' CONECT CA' 3 C5' C9' H10' CONECT N1' 2 C6' C2' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' CB' CONECT C2' 3 N1' C3' C2 CONECT CB' 3 C3' OC' OD' CONECT OC' 2 CB' H12' CONECT OD' 1 CB' CONECT N3 2 C2 C4 CONECT C2 3 C2' N3 N1 CONECT N1 3 C2 C5 HN1 CONECT C5 3 N1 C4 O6 CONECT C4 4 N3 C5 C8 C7 CONECT O6 1 C5 CONECT C8 4 C4 C10 C9 H8 CONECT C7 4 C4 H71 H72 H73 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CA' CONECT H4' 1 C4' CONECT H12' 1 OC' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 1IQ 40 HETSYN 1IQ IMAZAQUIN HETNAM 1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2 HETNAM 2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID FORMUL 1IQ C17 H17 N3 O3 RESIDUE 1IT 21 CONECT C13 3 C1 C12 H13 CONECT C1 3 C13 C9 C2 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C1 C10 O8 CONECT O8 2 C9 C7 CONECT C7 3 O8 C2 C6 CONECT C2 3 C1 C7 C3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET 1IT 21 HETNAM 1IT DIBENZOFURAN FORMUL 1IT C12 H8 O1 RESIDUE 1IU 62 CONECT NAS 2 NAR CBB CONECT NAR 2 NAS NAW CONECT NAW 2 NAR NAT CONECT NAT 3 NAW CBB HAT CONECT CBB 3 NAS NAT CAP CONECT CAP 4 CBB CBE HAP1 HAP2 CONECT CBE 4 CAP NAD CAZ HBE CONECT NAD 3 CBE HAD1 HAD2 CONECT CAZ 3 CBE OAG NAV CONECT OAG 1 CAZ CONECT NAV 3 CAZ CBF HAV CONECT CBF 4 NAV CAO PBG HBF CONECT CAO 4 CBF CBA HAO1 HAO2 CONECT CBA 3 CAO CAM CAN CONECT CAM 3 CBA CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CBA CAL HAN CONECT PBG 4 CBF OAI OAH CAQ CONECT OAI 1 PBG CONECT OAH 2 PBG HOAH CONECT CAQ 4 PBG CBC HAQ1 HAQ2 CONECT CBC 4 CAQ CAA CAY HBC CONECT CAA 4 CBC HAA1 HAA2 HAA3 CONECT CAY 3 CBC OAF N CONECT OAF 1 CAY CONECT N 3 CAY CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAC CONECT O 1 C CONECT NAC 3 C HAC1 HAC2 CONECT HAT 1 NAT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HBE 1 CBE CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAV 1 NAV CONECT HBF 1 CBF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC 1 CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAC1 1 NAC CONECT HAC2 1 NAC xxCONECT HOAH 1 OAH END HET 1IU 62 HETNAM 1IU [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2 HETNAM 2 1IU -methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl HETNAM 3 1IU -3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl- HETNAM 4 1IU ethyl]phosphinic acid FORMUL 1IU C19 H29 N8 O5 P1 RESIDUE 1J1 36 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 H3 H4 CONECT C6 4 C5 N7 H5 H6 CONECT C10 3 N7 O16 C11 CONECT C13 4 C12 C14 H7 H8 CONECT O8 1 C1 CONECT C1 3 O8 O9 C2 CONECT O9 2 C1 H9 CONECT C2 4 C1 N18 C3 H10 CONECT N18 3 C2 H11 H12 CONECT C3 4 C4 C2 H14 H15 CONECT N7 3 C6 C10 H16 CONECT O16 1 C10 CONECT C11 4 C10 C12 N17 H17 CONECT C12 4 C13 C11 H18 H19 CONECT C14 3 C13 N17 H20 CONECT N17 2 C11 C14 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 O9 CONECT H10 1 C2 CONECT H11 1 N18 CONECT H12 1 N18 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 N7 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 END HET 1J1 36 HETSYN 1J1 pyrroline-carboxy-lysine, PCL HETNAM 1J1 N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine FORMUL 1J1 C11 H19 N3 O3 RESIDUE 1J3 77 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C31 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 H7 CONECT C10 3 N9 N11 N28 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H8 CONECT C13 3 C12 N14 C27 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 H9 H10 H11 CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 F19 C20 C29 CONECT F19 1 C18 CONECT C20 4 C18 N21 H12 H13 CONECT N21 3 C20 C22 C27 CONECT C22 4 N21 C23 C26 H14 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C22 C25 H21 H22 CONECT C27 3 C13 N21 N28 CONECT N28 2 C10 C27 CONECT C29 3 C18 C30 H23 CONECT C30 3 C29 H24 H25 CONECT C31 3 C5 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 N34 H26 CONECT N34 3 N33 C35 C40 CONECT C35 4 N34 C36 H27 H28 CONECT C36 4 C35 N37 H29 H30 CONECT N37 3 C36 C38 C39 CONECT C38 4 N37 H32 H33 H34 CONECT C39 4 N37 C40 H35 H36 CONECT C40 4 N34 C39 H37 H38 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 N9 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 N33 CONECT H27 1 C35 CONECT H28 1 C35 CONECT H29 1 C36 CONECT H30 1 C36 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 END HET 1J3 77 HETNAM 1J3 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-ox HETNAM 2 1J3 o-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2- HETNAM 3 1J3 yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide FORMUL 1J3 C28 H37 F1 N8 O3 RESIDUE 1J4 74 CONECT O7 1 C6 CONECT C6 3 O7 N8 C5 CONECT N8 3 C6 C9 H1 CONECT C9 4 N8 C10 C15 H2 CONECT C10 4 C9 C11 H3 H4 CONECT C11 4 C10 N12 H5 H6 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H8 H9 H10 CONECT C14 4 N12 C15 H11 H12 CONECT C15 4 C9 C14 H13 H14 CONECT C5 3 C6 C4 C16 CONECT C4 3 C5 C3 H15 CONECT C3 3 C4 O2 C19 CONECT O2 2 C3 C1 CONECT C1 4 O2 H16 H17 H18 CONECT C16 3 C5 F17 C18 CONECT F17 1 C16 CONECT C18 3 C16 C19 H19 CONECT C19 3 C3 C18 N20 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N22 N40 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H21 CONECT C24 3 C23 N25 C39 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H22 H23 H24 CONECT C27 3 N25 O28 C29 CONECT O28 1 C27 CONECT N40 2 C21 C39 CONECT C39 3 C24 N40 N33 CONECT N33 3 C39 C32 C34 CONECT C32 4 N33 C29 H25 H26 CONECT C29 4 C27 C32 F30 F31 CONECT F30 1 C29 CONECT F31 1 C29 CONECT C34 4 N33 C35 C38 H27 CONECT C35 4 C34 C36 H28 H29 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 C36 C38 H32 H33 CONECT C38 4 C34 C37 H34 H35 CONECT H1 1 N8 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C4 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C18 CONECT H20 1 N20 CONECT H21 1 C23 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C38 END HET 1J4 74 HETNAM 1J4 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-t HETNAM 2 1J4 etrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2 HETNAM 3 1J4 -fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide FORMUL 1J4 C27 H34 F3 N7 O3 RESIDUE 1J5 42 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 2 C22 N27 CONECT N27 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H7 1 N16 END HET 1J5 42 HETNAM 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2 HETNAM 2 1J5 ,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile FORMUL 1J5 C17 H19 N5 O1 RESIDUE 1J6 45 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 4 C22 C27 H20 H21 CONECT C27 2 C26 N28 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H7 1 N16 END HET 1J6 45 HETNAM 1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[ HETNAM 2 1J6 2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile FORMUL 1J6 C18 H21 N5 O1 RESIDUE 1J9 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL2 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H4 CONECT N1 3 C5 C7 N2 CONECT C7 3 N1 C8 N4 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N2 H5 CONECT N2 2 N1 C9 CONECT C10 3 C8 N3 O1 CONECT N3 2 C10 C11 CONECT C11 3 N3 N4 H6 CONECT N4 2 C7 C11 CONECT O1 2 C10 C12 CONECT C12 4 O1 C13 C16 H7 CONECT C13 4 C12 O2 H8 H9 CONECT O2 2 C13 C14 CONECT C14 4 O2 C15 H10 H11 CONECT C15 4 C14 O3 H12 H13 CONECT O3 2 C15 H14 CONECT C16 3 C12 O4 N5 CONECT O4 1 C16 CONECT N5 3 C16 C17 H15 CONECT C17 3 N5 C18 N6 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 CL1 CONECT C21 3 C20 N6 H18 CONECT N6 2 C17 C21 CONECT CL1 1 C20 CONECT CL2 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O3 CONECT H15 1 N5 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C21 END HET 1J9 51 HETNAM 1J9 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin HETNAM 2 1J9 -4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy) HETNAM 3 1J9 propanamide FORMUL 1J9 C21 H18 Cl2 N6 O4 RESIDUE 1JB 61 CONECT N1 3 C6 C1X C2 CONECT N3 3 C4 C2 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H2 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H3 CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H4 CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H5 CONECT C6Q 4 C5Q H6 H7 H8 CONECT C4Q 4 C5Q O4Q C3Q H9 CONECT O4Q 2 C4Q H10 CONECT C3Q 4 C4Q O3Q C2Q H11 CONECT O3Q 2 C3Q H12 CONECT C2Q 4 C1Q C3Q O2Q H13 CONECT O2Q 2 C2Q H14 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5X CONECT O1A 2 PA H15 CONECT O2A 1 PA CONECT O5X 2 PA C5X CONECT C5X 4 O5X C4X H16 H17 CONECT C4X 4 C5X O4X C3X H18 CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H19 CONECT O3X 2 C3X H20 CONECT C2X 4 C3X C1X H21 H22 CONECT C1X 4 N1 O4X C2X H23 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C5M 4 C5 H24 H25 H26 CONECT O4 1 C4 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 O2B CONECT H4 1 C1Q CONECT H5 1 C5Q CONECT H6 1 C6Q CONECT H7 1 C6Q CONECT H8 1 C6Q CONECT H9 1 C4Q CONECT H10 1 O4Q CONECT H11 1 C3Q CONECT H12 1 O3Q CONECT H13 1 C2Q CONECT H14 1 O2Q xxCONECT H15 1 O1A CONECT H16 1 C5X CONECT H17 1 C5X CONECT H18 1 C4X CONECT H19 1 C3X CONECT H20 1 O3X CONECT H21 1 C2X CONECT H22 1 C2X CONECT H23 1 C1X CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M END HET 1JB 61 HETSYN 1JB dTDP-fucose HETNAM 1JB [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidi HETNAM 2 1JB n-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 1JB ryl] [(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxa HETNAM 4 1JB n-2-yl] hydrogen phosphate FORMUL 1JB C16 H26 N2 O15 P2 RESIDUE 1JC 67 CONECT C 3 C1 C4 C18 CONECT C1 3 C N H1 CONECT N 2 C1 C2 CONECT C2 3 N C3 C5 CONECT C3 3 C2 C4 C9 CONECT C4 3 C C3 H2 CONECT C5 3 C2 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C3 C8 O CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H7 CONECT C14 4 C12 S H8 H9 CONECT S 4 C14 N15 O16 O17 CONECT N15 3 S C23 H10 CONECT O 1 C9 CONECT O16 1 S CONECT O17 1 S CONECT C18 3 C C19 C22 CONECT C19 3 C18 N20 H11 CONECT N20 3 C19 N21 C30 CONECT N21 2 N20 C22 CONECT C22 3 C18 N21 H12 CONECT C23 4 N15 C24 H13 H14 CONECT C24 3 C23 N25 C29 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C24 C28 H18 CONECT C30 4 N20 C31 C35 H19 CONECT C31 4 C30 C32 H20 H21 CONECT C32 4 C31 N33 H22 H23 CONECT N33 3 C32 C34 H24 CONECT C34 4 N33 C35 H26 H27 CONECT C35 4 C30 C34 H28 H29 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 N15 CONECT H11 1 C19 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 N33 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 END HET 1JC 67 HETNAM 1JC 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz HETNAM 2 1JC o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet HETNAM 3 1JC hyl)methanesulfonamide FORMUL 1JC C29 H28 N6 O3 S1 RESIDUE 1JD 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 N1 N2 CONECT N1 2 C5 C6 CONECT C6 3 C2 N1 H6 CONECT N2 3 C5 C7 H7 CONECT C7 3 N2 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9 O3 H8 CONECT C9 4 C8 O2 H9 H10 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H11 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 H15 H16 H17 CONECT O3 2 C8 C13 CONECT C13 3 O3 C14 N6 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N3 H18 CONECT N3 2 C15 N4 CONECT N4 3 N3 C16 C18 CONECT C16 3 C14 N4 N5 CONECT N5 2 C16 C17 CONECT C17 3 N5 N6 H19 CONECT N6 2 C13 C17 CONECT C18 3 N4 C19 N7 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N7 H22 CONECT N7 2 C18 C22 CONECT CL1 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 1JD 55 HETNAM 1JD (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyr HETNAM 2 1JD imidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-y HETNAM 3 1JD loxy)propanamide FORMUL 1JD C22 H22 Cl1 N7 O3 RESIDUE 1JE 39 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 C9 CONECT N7 3 C1 C8 H3 CONECT C8 3 N7 C9 C10 CONECT C9 3 C6 C8 C13 CONECT C10 4 C8 O11 C16 C20 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H4 H5 CONECT C13 4 C9 C12 H6 H7 CONECT CL1 1 C2 CONECT CL2 1 C5 CONECT C16 4 C10 C17 H8 H9 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H10 CONECT C20 4 C10 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 H15 H16 H17 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 N7 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 O19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET 1JE 39 HETNAM 1JE [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3, HETNAM 2 1JE 4-b]indol-1-yl]acetic acid FORMUL 1JE C16 H17 Cl2 N1 O3 RESIDUE 1JF 30 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 CL2 CONECT C5 3 C4 C6 CL3 CONECT C6 3 C1 C5 H2 CONECT S7 4 C1 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 CL4 CONECT C16 3 C11 C15 H6 CONECT CL1 1 C2 CONECT CL2 1 C4 CONECT CL3 1 C5 CONECT C20 3 C12 O21 O22 CONECT O21 2 C20 H7 CONECT O22 1 C20 CONECT CL4 1 C15 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 O21 END HET 1JF 30 HETNAM 1JF 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benz HETNAM 2 1JF oic acid FORMUL 1JF C13 H7 Cl4 N1 O4 S1 RESIDUE 1JG 27 CONECT BR1 1 C3 CONECT S2 2 C3 C6 CONECT C3 3 BR1 S2 C4 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 S2 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C11 C15 H6 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H7 CONECT O19 1 C17 CONECT CL1 1 C15 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 O18 END HET 1JG 27 HETNAM 1JG 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzo HETNAM 2 1JG ic acid FORMUL 1JG C11 H7 Br1 Cl1 N1 O4 S2 RESIDUE 1JH 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H9 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C21 C25 H14 CONECT C28 4 C3 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 O19 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET 1JH 44 HETNAM 1JH 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic ac HETNAM 2 1JH id FORMUL 1JH C20 H17 N1 O5 S1 RESIDUE 1JJ 17 CONECT C1 4 C2 P1 O3 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 H4 H5 H6 CONECT O1 2 P1 H7 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O4 CONECT O3 2 C1 H8 CONECT O4 2 P1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O1 CONECT H8 1 O3 CONECT H9 1 O4 END HET 1JJ 17 HETNAM 1JJ [(1S)-1-hydroxypropyl]phosphonic acid FORMUL 1JJ C3 H9 O4 P1 RESIDUE 1JK 30 CONECT OAC 1 CBN CONECT CAJ 3 CAO CAP HAJ CONECT CAO 3 CAJ CAU HAO CONECT CAP 3 CAJ CAV HAP CONECT CAU 3 CAO CBT HAU CONECT CAV 3 CAP CBT HAV CONECT CBA 3 CBS CBU HBAA CONECT CBC 4 CBS CBV HBC HBCA CONECT CBF 4 CBV HBF HBFA H2 CONECT NBG 2 OBK CBU CONECT OBK 2 NBG CBS CONECT CBN 3 OAC CBV OXT CONECT CBS 3 CBA CBC OBK CONECT CBT 3 CAU CAV CBU CONECT CBU 3 CBA NBG CBT CONECT CBV 4 CBC CBF CBN HBV CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBV 1 CBV CONECT OXT 2 CBN HXT CONECT HXT 1 OXT CONECT H2 1 CBF END HET 1JK 30 HETNAM 1JK (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci HETNAM 2 1JK d FORMUL 1JK C13 H13 N1 O3 RESIDUE 1JL 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C27 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H9 CONECT O19 1 C17 CONECT O20 2 C15 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C21 C25 H14 CONECT C27 4 C3 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 O18 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 END HET 1JL 44 HETNAM 1JL 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic ac HETNAM 2 1JL id FORMUL 1JL C20 H17 N1 O5 S1 RESIDUE 1JM 29 CONECT CAA 4 N H1 H2 H3 CONECT N 3 CAA CA H4 CONECT CA 4 N C CB H6 CONECT C 3 CA O O1 CONECT O 2 C H5 CONECT CB 4 CA CG H10 H11 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CE1 3 CD1 CZ H13 CONECT CZ 3 CE1 CAL CE2 CONECT CAL 3 CZ OAB OAD CONECT OAB 2 CAL H14 CONECT OAD 1 CAL CONECT CE2 3 CZ CD2 H15 CONECT CD2 3 CG CE2 H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 N CONECT H6 1 CA CONECT H10 1 CB CONECT H11 1 CB CONECT H12 1 CD1 CONECT H13 1 CE1 CONECT H14 1 OAB CONECT H15 1 CE2 CONECT H16 1 CD2 CONECT O1 1 C CONECT H5 1 O END HET 1JM 29 HETNAM 1JM 4-carboxy-N-methyl-D-phenylalanine FORMUL 1JM C11 H13 N1 O4 RESIDUE 1JQ 30 CONECT CBC 4 CBS CBV HBC1 HBC2 CONECT CBS 3 CBC CBA OBK CONECT CBA 3 CBS CBU HBA CONECT OBK 2 CBS NBG CONECT NBG 2 OBK CBU CONECT CBU 3 CBA NBG CBT CONECT CBT 3 CBU CAU CAV CONECT CAU 3 CBT CAO HAU CONECT CAO 3 CAU CAJ HAO CONECT CAJ 3 CAO CAP HAJ CONECT CAP 3 CAJ CAV HAP CONECT CAV 3 CBT CAP HAV CONECT CBF 4 CBV HBF1 HBF2 HBF3 CONECT CBV 4 CBC CBF CBN HBV CONECT CBN 3 CBV OAC OX0 CONECT OAC 1 CBN CONECT OX0 2 CBN HX0 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBV 1 CBV CONECT HBA 1 CBA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HX0 1 OX0 END HET 1JQ 30 HETNAM 1JQ (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci HETNAM 2 1JQ d FORMUL 1JQ C13 H13 N1 O3 RESIDUE 1JR 33 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C3 C10 H6 CONECT C7 3 C4 C11 H7 CONECT C8 3 C4 N17 H8 CONECT C9 3 C11 N17 H9 CONECT C10 3 C5 C6 C13 CONECT C11 3 C7 C9 C16 CONECT C12 3 C13 C14 C16 CONECT C13 3 C10 C12 N18 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 N20 O21 CONECT C16 4 C11 C12 N20 H10 CONECT N17 2 C8 C9 CONECT N18 3 C13 N19 H11 CONECT N19 2 C14 N18 CONECT N20 3 C15 C16 H12 CONECT O21 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C16 CONECT H11 1 N18 CONECT H12 1 N20 END HET 1JR 33 HETNAM 1JR (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c HETNAM 2 1JR ]pyrazol-6(2H)-one FORMUL 1JR C16 H12 N4 O1 RESIDUE 1JS 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 2 C8 C4 CONECT C8 2 C7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H6 CONECT C14 3 C9 C13 H7 CONECT C15 3 C12 O16 N17 CONECT C20 4 C21 C18 H8 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 3 C21 O23 N24 CONECT C27 4 O28 C26 H12 H13 CONECT O28 2 C27 H14 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H15 CONECT C6 3 C1 C5 H16 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 C20 N17 C29 H18 CONECT O23 1 C22 CONECT N24 3 C22 C25 H19 CONECT C25 4 N24 C26 H20 H21 CONECT C26 4 C27 C25 H22 H23 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 O32 H24 CONECT O32 2 N31 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 O28 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 N24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 N31 CONECT H25 1 O32 END HET 1JS 56 HETNAM 1JS N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethy HETNAM 2 1JS nyl)benzoyl]-L-glutamamide FORMUL 1JS C23 H25 N3 O5 RESIDUE 1JV 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 O4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT O4 2 C2 H7 CONECT C5 4 C2 N6 H8 H9 CONECT N6 3 C5 C7 N10 CONECT C7 3 N6 C8 H10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N10 H11 CONECT N10 2 N6 C9 CONECT C11 3 C8 C12 C34 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 O16 C34 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H14 H15 CONECT C18 4 C17 C19 H16 H17 CONECT C19 3 C18 C20 S23 CONECT C20 3 C14 C19 N21 CONECT N21 2 C20 C22 CONECT C22 3 N21 S23 C24 CONECT S23 2 C19 C22 CONECT C24 3 C22 N25 N28 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 H18 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C29 CONECT C29 4 N28 C30 H19 H20 CONECT C30 4 C29 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT C34 3 C11 C15 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C26 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C34 END HET 1JV 55 HETNAM 1JV 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-tri HETNAM 2 1JV azol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol HETNAM 3 1JV -8-yl}-1H-pyrazol-1-yl)propan-2-ol FORMUL 1JV C22 H21 F3 N6 O2 S1 RESIDUE 1JX 21 CONECT O 1 C CONECT C 3 O NAG CA CONECT NAG 3 C CAK H1 CONECT CAK 3 NAG NAF CAJ CONECT NAF 2 CAK CAD CONECT CAD 3 NAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAJ H4 CONECT CAJ 3 CAK CAE N CONECT N 3 CAJ CA H5 CONECT CA 4 C N CB H6 CONECT CB 4 CA H7 H8 H9 CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CB END HET 1JX 21 HETNAM 1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one FORMUL 1JX C8 H9 N3 O1 RESIDUE 1JZ 23 CONECT C10 3 N3 N4 N5 CONECT C12 3 C6 C11 H12 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C5 4 O2 C6 H5 H5A CONECT O2 2 C5 HO2 CONECT C6 3 C12 C7 C5 CONECT C9 3 C8 C11 N3 CONECT C11 3 C12 C9 H11 CONECT N3 3 C10 C9 HN3 CONECT N4 3 C10 HN4 HN4A CONECT N5 2 C10 HN5 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 END HET 1JZ 23 HETNAM 1JZ 1-[4-(hydroxymethyl)phenyl]guanidine FORMUL 1JZ C8 H11 N3 O1 RESIDUE 1K0 49 CONECT O1 2 C1 C2 CONECT C1 4 O1 H1 H2 H3 CONECT C2 3 O1 C3 C20 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 O2 C6 CONECT N1 3 C7 C8 H5 CONECT C5 4 O2 H6 H7 H8 CONECT O2 2 C4 C5 CONECT C6 3 C4 C7 C19 CONECT O3 2 C13 C14 CONECT N2 2 C8 C19 CONECT C7 3 N1 C6 O5 CONECT C8 3 N1 N2 C9 CONECT O4 2 C15 H9 CONECT O5 1 C7 CONECT C9 3 C8 C18 C10 CONECT C18 3 C9 C16 H10 CONECT C16 3 C18 C17 C13 CONECT C17 4 C16 H11 H12 H13 CONECT C13 3 O3 C16 C11 CONECT C14 4 O3 C15 H14 H15 CONECT C15 4 O4 C14 H16 H17 CONECT C11 3 C13 C12 C10 CONECT C12 4 C11 H18 H19 H20 CONECT C10 3 C9 C11 H21 CONECT C19 3 C6 N2 C20 CONECT C20 3 C2 C19 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 O4 CONECT H10 1 C18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C10 CONECT H22 1 C20 END HET 1K0 49 HETNAM 1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethox HETNAM 2 1K0 yquinazolin-4(3H)-one FORMUL 1K0 C20 H22 N2 O5 RESIDUE 1K3 57 CONECT C24 4 O1 H1 H2 H3 CONECT O1 2 C24 C10 CONECT C10 3 O1 C9 C11 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 C7 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C7 H7 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C2 N1 CONECT C2 3 C3 C1 H8 CONECT N1 3 C3 N2 C4 CONECT N2 2 N1 C6 CONECT C6 3 N2 N3 N4 CONECT N3 2 C6 C4 CONECT C4 3 N1 N3 C5 CONECT C5 3 C4 C1 H9 CONECT C1 3 C2 C5 H10 CONECT N4 3 C6 C13 H11 CONECT C13 3 N4 C18 C14 CONECT C18 3 C13 C17 H12 CONECT C17 3 C18 C16 H13 CONECT C16 3 C17 C15 N5 CONECT C15 3 C16 C14 H14 CONECT C14 3 C13 C15 H15 CONECT N5 3 C16 C22 C19 CONECT C22 4 N5 C21 H16 H17 CONECT C21 4 C22 N6 H18 H19 CONECT N6 3 C21 C23 C20 CONECT C23 4 N6 H21 H22 H23 CONECT C20 4 N6 C19 H24 H25 CONECT C19 4 N5 C20 H26 H27 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C2 CONECT H9 1 C5 CONECT H10 1 C1 CONECT H11 1 N4 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C19 CONECT H27 1 C19 END HET 1K3 57 HETNAM 1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl HETNAM 2 1K3 ][1,2,4]triazolo[1,5-a]pyridin-2-amine FORMUL 1K3 C24 H26 N6 O1 RESIDUE 1K4 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C CB N H2 CONECT CB 4 CA CAG H3 H4 CONECT CAG 4 CB OAD H5 H6 CONECT OAD 2 CAG H7 CONECT N 3 CA CAQ H8 CONECT CAQ 3 N OAB CAN CONECT OAB 1 CAQ CONECT CAN 4 CAQ CAM H9 H10 CONECT CAM 4 CAN CAL H11 H12 CONECT CAL 4 CAM CAK H13 H14 CONECT CAK 4 CAL CAJ H15 H16 CONECT CAJ 4 CAK CAI H17 H18 CONECT CAI 4 CAJ CAH H19 H20 CONECT CAH 4 CAI CAF H21 H22 CONECT CAF 4 CAH CAA H23 H24 CONECT CAA 4 CAF H25 H26 H27 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 OAD CONECT H8 1 N CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAJ CONECT H18 1 CAJ CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAH CONECT H22 1 CAH CONECT H23 1 CAF CONECT H24 1 CAF CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 CAA END HET 1K4 46 HETNAM 1K4 N-decanoyl-L-homoserine FORMUL 1K4 C14 H27 N1 O4 RESIDUE 1K5 30 CONECT C10 3 N07 C09 C11 CONECT C13 3 C12 C14 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C08 CONECT C06 3 C01 C05 N07 CONECT N07 3 C10 C06 C16 CONECT C08 3 C05 C09 O15 CONECT C09 3 C10 C08 C12 CONECT C11 3 C10 C14 H6 CONECT C12 3 C13 C09 H7 CONECT C14 3 C13 C11 H8 CONECT O15 1 C08 CONECT C16 4 N07 C19 H9 H10 CONECT O17 2 C19 H11 CONECT O18 1 C19 CONECT C19 3 C16 O17 O18 CONECT H1 1 C13 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 O17 END HET 1K5 30 HETNAM 1K5 (9-oxoacridin-10(9H)-yl)acetic acid FORMUL 1K5 C15 H11 N1 O3 RESIDUE 1K6 26 CONECT O40 1 C39 CONECT C39 3 O40 C34 H2 CONECT C34 4 C39 C35 C32 H4 CONECT C35 4 C34 C37 C36 H5 CONECT C37 4 C35 C38 H6 H7 CONECT C38 4 C37 H8 H9 H10 CONECT C36 4 C35 H11 H12 H13 CONECT C32 4 C34 O33 C30 H14 CONECT O33 2 C32 H15 CONECT C30 3 C32 O31 OXT CONECT O31 1 C30 CONECT H2 1 C39 CONECT H4 1 C34 CONECT H5 1 C35 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 C38 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C32 CONECT H15 1 O33 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1K6 26 HETNAM 1K6 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid FORMUL 1K6 C8 H14 O4 RESIDUE 1K7 35 CONECT N29 3 C28 H22 H1 CONECT C28 4 N29 C27 C26 H23 CONECT C27 4 C28 C26 H24 H25 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 C9 H27 H28 CONECT C9 4 C25 C8 N10 H29 CONECT C8 4 C9 C7 H30 H3 CONECT C7 4 C8 C6 H31 H4 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H32 CONECT C2 3 C1 C3 H33 CONECT C3 3 C2 C4 H34 CONECT C4 3 C3 C5 H35 CONECT C5 3 C6 C4 H36 CONECT N10 3 C9 H37 H2 CONECT H22 1 N29 CONECT H23 1 C28 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C26 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C9 CONECT H30 1 C8 CONECT H31 1 C7 CONECT H32 1 C1 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C4 CONECT H36 1 C5 CONECT H37 1 N10 CONECT H2 1 N10 CONECT H1 1 N29 CONECT H3 1 C8 CONECT H4 1 C7 END HET 1K7 35 HETNAM 1K7 (1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-a HETNAM 2 1K7 mine FORMUL 1K7 C13 H20 N2 RESIDUE 1K9 50 CONECT FAD 1 CBE CONECT CBE 4 FAD FAE FAF CAZ CONECT FAE 1 CBE CONECT FAF 1 CBE CONECT CAZ 3 CBE CAO CAJ CONECT CAO 3 CAZ CAX H1 CONECT CAJ 3 CAZ CAG H2 CONECT CAG 3 CAJ CAI H3 CONECT CAI 3 CAG CAX H4 CONECT CAX 3 CAO CAI NAS CONECT NAS 3 CAX CAW H5 CONECT CAW 3 NAS OAA NAT CONECT OAA 1 CAW CONECT NAT 3 CAW CBB H6 CONECT CBB 3 NAT CAP CBC CONECT CAP 3 CBB CBA H7 CONECT CBA 3 CAP SBF CAL CONECT SBF 4 CBA OAB OAC NAU CONECT OAB 1 SBF CONECT OAC 1 SBF CONECT NAU 3 SBF CBD H8 CONECT CBD 4 NAU CAQ CAR H9 CONECT CAQ 4 CBD CAR H10 H11 CONECT CAR 4 CBD CAQ H12 H13 CONECT CAL 3 CBA CAM H14 CONECT CAM 3 CAL CBC H15 CONECT CBC 3 CBB CAM CAY CONECT CAY 3 CBC CAK CAN CONECT CAK 3 CAY CAH H16 CONECT CAH 3 CAK SAV H17 CONECT SAV 2 CAH CAN CONECT CAN 3 CAY SAV H18 CONECT H1 1 CAO CONECT H2 1 CAJ CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 NAS CONECT H6 1 NAT CONECT H7 1 CAP CONECT H8 1 NAU CONECT H9 1 CBD CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAN END HET 1K9 50 HETNAM 1K9 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[ HETNAM 2 1K9 3-(trifluoromethyl)phenyl]urea FORMUL 1K9 C21 H18 F3 N3 O3 S2 RESIDUE 1KA 15 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H2 H3 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 O4 H6 H7 CONECT O4 2 C4 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 O4 END HET 1KA 15 HETNAM 1KA (2-hydroxyethoxy)acetaldehyde FORMUL 1KA C4 H8 O3 RESIDUE 1KH 27 CONECT O5 2 C4 H1 CONECT C4 4 O5 O4 C3 H14 CONECT O4 2 C4 H2 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 H4 CONECT C2 4 C3 O2 C1 H5 CONECT O2 2 C2 H6 CONECT C1 4 C2 O1 C1P H7 CONECT O1 2 C1 H8 CONECT C1P 4 C1 AS H9 H10 CONECT AS 4 C1P O2P O4P O3P CONECT O2P 1 AS CONECT O4P 2 AS H12 CONECT O3P 2 AS H13 CONECT H1 1 O5 CONECT H2 1 O4 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C1 CONECT H8 1 O1 CONECT H9 1 C1P CONECT H10 1 C1P CONECT H12 1 O4P CONECT H13 1 O3P CONECT H14 1 C4 END HET 1KH 27 HETNAM 1KH arsenoribose FORMUL 1KH C5 H13 As1 O8 RESIDUE 1KJ 30 CONECT OA2 2 C H1 CONECT C 3 OA2 OA1 CA CONECT OA1 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H13 CONECT NH1 3 CZ OH H15 CONECT OH 2 NH1 C1 CONECT C1 4 OH H16 H17 H18 CONECT H1 1 OA2 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH2 CONECT H15 1 NH1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 END HET 1KJ 30 HETNAM 1KJ N~5~-(N-methoxycarbamimidoyl)-L-ornithine FORMUL 1KJ C7 H16 N4 O3 RESIDUE 1KM 29 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA SAJ H6 H7 CONECT SAJ 2 CB CAN CONECT CAN 4 SAJ PAO CAL H8 CONECT PAO 4 CAN OAG OAH OAF CONECT OAG 2 PAO H9 CONECT OAH 1 PAO CONECT OAF 2 PAO H10 CONECT CAL 4 CAN CAA OAE H11 CONECT CAA 4 CAL H12 H13 H14 CONECT OAE 2 CAL H15 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAN CONECT H9 1 OAG xxCONECT H10 1 OAF CONECT H11 1 CAL CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 OAE END HET 1KM 29 HETNAM 1KM (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl] HETNAM 2 1KM sulfanyl-propanoic acid FORMUL 1KM C6 H14 N1 O6 P1 S1 RESIDUE 1KN 33 CONECT CAP 4 OAO H1 H2 H3 CONECT OAO 2 CAP CAL CONECT CAL 3 OAO CAM CAK CONECT CAM 3 CAL CAN H4 CONECT CAN 3 CAM CAI H5 CONECT CAK 3 CAL CAJ H6 CONECT CAJ 3 CAK CAI H7 CONECT CAI 3 CAN CAJ CAC CONECT CAC 4 CAI NAD CAB H8 CONECT NAD 3 CAC CAE H9 CONECT CAE 4 NAD CAF CAA H11 CONECT CAF 4 CAE H12 H13 H14 CONECT CAA 4 CAE OAH CAB H15 CONECT OAH 2 CAA H16 CONECT CAB 4 CAC CAA OAG H17 CONECT OAG 2 CAB H18 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAM CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAC CONECT H9 1 NAD CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAF CONECT H15 1 CAA CONECT H16 1 OAH CONECT H17 1 CAB CONECT H18 1 OAG END HET 1KN 33 HETSYN 1KN N-desmethyl-4-epi-(+)-Codonopsinine HETNAM 1KN (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3 HETNAM 2 1KN ,4-diol FORMUL 1KN C12 H17 N1 O3 RESIDUE 1KO 45 CONECT N01 2 C02 C05 CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 N04 H1 CONECT N04 3 C03 C05 C06 CONECT C05 3 N01 N04 C09 CONECT C06 3 N04 N07 C12 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H2 CONECT C09 3 C05 C08 N10 CONECT N10 3 C09 C13 H3 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H4 CONECT C14 4 C13 N15 H5 H6 CONECT N15 3 C14 C16 H7 CONECT C16 4 N15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C13 C17 H13 H14 CONECT C19 3 C11 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 CL CONECT C22 3 C21 C23 H17 CONECT C23 3 C11 C22 H18 CONECT CL 1 C21 CONECT N25 3 C12 H19 H20 CONECT O26 1 C12 CONECT H1 1 C03 CONECT H2 1 C08 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 N15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 N25 CONECT H20 1 N25 END HET 1KO 45 HETNAM 1KO 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[ HETNAM 2 1KO 1,2-c]pyrimidine-5-carboxamide FORMUL 1KO C18 H19 Cl1 N6 O1 RESIDUE 1KP 18 CONECT CL1 1 C4 CONECT C4 3 CL1 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 CL C6 CONECT CL 1 C5 CONECT C6 3 C5 C1 N1 CONECT C1 3 C2 C6 C CONECT N1 3 C6 C7 H3 CONECT C7 3 N1 O1 C CONECT O1 1 C7 CONECT C 3 C1 C7 N CONECT N 2 C O CONECT O 2 N H6 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H6 1 O END HET 1KP 18 HETNAM 1KP (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol HETNAM 2 1KP -2-one FORMUL 1KP C8 H4 Cl2 N2 O2 RESIDUE 1KR 84 CONECT C16 3 O17 O24 N15 CONECT O17 1 C16 CONECT O24 2 C16 C41 CONECT C41 4 O24 C18 H37 H38 CONECT C18 3 C41 C19 C23 CONECT C19 3 C18 C20 H39 CONECT C20 3 C19 C21 H40 CONECT C21 3 C20 C22 H41 CONECT C22 3 C21 C23 H42 CONECT C23 3 C18 C22 H43 CONECT N15 3 C16 C13 H36 CONECT C13 4 N15 C11 C14 H32 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 H33 H34 H35 CONECT N29 3 C28 C30 H16 CONECT C28 4 N29 C27 C26 H17 CONECT C27 4 C28 C26 H18 H19 CONECT C26 4 C28 C27 C25 H20 CONECT C25 4 C26 C9 H21 H22 CONECT C9 4 C25 C8 N10 H23 CONECT C8 4 C9 C7 H24 H1 CONECT C7 4 C8 C6 H25 H3 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H26 CONECT C2 3 C1 C3 H27 CONECT C3 3 C2 C4 H28 CONECT C4 3 C3 C5 H29 CONECT C5 3 C6 C4 H30 CONECT N10 3 C11 C9 H31 CONECT O40 1 C39 CONECT C39 3 O40 C34 H2 CONECT C34 4 C39 C35 C32 H4 CONECT C35 4 C34 C37 C36 H5 CONECT C37 4 C35 C38 H6 H7 CONECT C38 4 C37 H8 H9 H10 CONECT C36 4 C35 H11 H12 H13 CONECT C32 4 C34 O33 C30 H14 CONECT O33 2 C32 H15 CONECT C30 3 N29 C32 O31 CONECT O31 1 C30 CONECT H37 1 C41 CONECT H38 1 C41 CONECT H39 1 C19 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C23 CONECT H36 1 N15 CONECT H32 1 C13 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C14 CONECT H16 1 N29 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C9 CONECT H24 1 C8 CONECT H25 1 C7 CONECT H26 1 C1 CONECT H27 1 C2 CONECT H28 1 C3 CONECT H29 1 C4 CONECT H30 1 C5 CONECT H31 1 N10 CONECT H1 1 C8 CONECT H3 1 C7 CONECT H2 1 C39 CONECT H4 1 C34 CONECT H5 1 C35 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 C38 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C32 CONECT H15 1 O33 END HET 1KR 84 HETNAM 1KR benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formy HETNAM 2 1KR l-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-pheny HETNAM 3 1KR lbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate FORMUL 1KR C32 H43 N3 O6 RESIDUE 1KS 61 CONECT F1 1 C1 CONECT C1 3 F1 C2 C7 CONECT O1 1 C8 CONECT N1 3 C10 C8 C9 CONECT C10 4 N1 C11 C14 H1 CONECT C11 4 C10 C12 H2 H3 CONECT C12 4 C11 N2 H4 H5 CONECT C13 4 C14 N2 H6 H7 CONECT C14 4 C10 C13 H8 H9 CONECT C15 3 C16 N2 N4 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C2 3 C1 C3 H12 CONECT F2 1 C4 CONECT N2 3 C12 C13 C15 CONECT C20 3 C19 C21 H13 CONECT C21 3 C16 C20 H14 CONECT C22 3 C17 C23 N3 CONECT C23 3 C22 C24 N6 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 N5 H16 CONECT C26 4 N6 H17 H18 H19 CONECT C3 3 C2 C4 C5 CONECT F3 1 C4 CONECT N3 2 C22 N4 CONECT C4 4 F2 C3 F3 F4 CONECT F4 1 C4 CONECT N4 2 C15 N3 CONECT C5 3 C3 C6 C8 CONECT N5 2 C25 N6 CONECT C6 3 C5 C7 H20 CONECT N6 3 C23 C26 N5 CONECT C7 3 C1 C6 H21 CONECT C8 3 O1 N1 C5 CONECT C9 4 N1 H22 H23 H24 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C9 END HET 1KS 61 HETNAM 1KS 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)pht HETNAM 2 1KS halazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzami HETNAM 3 1KS de FORMUL 1KS C26 H24 F4 N6 O1 RESIDUE 1KT 70 CONECT O3 1 C11 CONECT C11 3 O3 C12 N10 CONECT C12 4 C11 C13 N17 H1 CONECT N10 3 C11 C9 C1 CONECT C9 4 N10 C8 H2 H3 CONECT C8 4 C9 C7 H4 H5 CONECT C7 3 C8 C6 C2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 C27 CONECT C27 4 O2 H7 H8 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 O1 C2 CONECT O1 2 C3 C26 CONECT C26 4 O1 H11 H12 H13 CONECT C2 3 C7 C3 C1 CONECT C1 4 N10 C2 C16 H14 CONECT C16 4 C1 C15 N17 H15 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT N17 3 C12 C16 C18 CONECT C18 3 N17 O4 C19 CONECT O4 1 C18 CONECT C19 3 C18 O5 C20 CONECT O5 1 C19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H22 CONECT C25 3 C20 C24 H23 CONECT C24 3 C25 O8 C23 CONECT O8 2 C24 C30 CONECT C30 4 O8 H24 H25 H26 CONECT C23 3 C24 O7 C22 CONECT O7 2 C23 C29 CONECT C29 4 O7 H27 H28 H29 CONECT C22 3 C21 C23 O6 CONECT O6 2 C22 C28 CONECT C28 4 O6 H30 H31 H32 CONECT H1 1 C12 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C4 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C1 CONECT H15 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C21 CONECT H23 1 C25 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 END HET 1KT 70 HETNAM 1KT 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13, HETNAM 2 1KT 13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin- HETNAM 3 1KT 14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione FORMUL 1KT C28 H32 N2 O8 RESIDUE 1KU 65 CONECT C 3 O CA NAN CONECT N 3 CA CAS SAY CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAU HB HBA CONECT CAA 4 OAB HAA HAAA HAAB CONECT OAB 2 CAA CAC CONECT CAC 3 OAB CAD CAE CONECT CAD 3 CAC CAJ HAD CONECT CAE 3 CAC OAF CAH CONECT OAF 2 CAE CAG CONECT CAG 4 OAF HAG HAGA HAGB CONECT CAH 3 CAE CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAD CAI OAK CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL HALA CONECT CAM 4 CAL NAN HAM HAMA CONECT NAN 3 C CAM CAQ CONECT CAQ 4 NAN CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 N CAR CAT HAS CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CB CAT HAU HAUA CONECT SAY 4 N OAZ OBA CBB CONECT OAZ 1 SAY CONECT OBA 1 SAY CONECT CBB 3 SAY CBC CBJ CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC SBE CBH CONECT SBE 2 CBD CBF CONECT CBF 3 SBE NBG HBF CONECT NBG 2 CBF CBH CONECT CBH 3 CBD NBG CBI CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBB CBI HBJ CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET 1KU 65 HETNAM 1KU (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-di HETNAM 2 1KU methoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-o HETNAM 3 1KU ne FORMUL 1KU C25 H29 N3 O6 S2 RESIDUE 1KV 63 CONECT CAB 4 OAS H1 H2 H3 CONECT OAS 2 CAB CBB CONECT CBB 4 OAS CAH CBA H4 CONECT CAH 4 CBB CAG H5 H6 CONECT CAG 4 CAH CAZ H7 H8 CONECT CAZ 4 CAG OAR CAO H9 CONECT OAR 2 CAZ CAA CONECT CAA 4 OAR H10 H11 H12 CONECT CAO 4 CAZ CBA H13 H14 CONECT CBA 4 CBB CAO NAQ H15 CONECT NAQ 3 CBA C H16 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N H17 H18 CONECT N 3 CA CAK CAJ CONECT CAK 4 N CAM H20 H21 CONECT CAM 4 CAK NBD H22 H23 CONECT CAJ 4 N CAL H24 H25 CONECT CAL 4 CAJ NBD H26 H27 CONECT NBD 3 CAM CAL CAP CONECT CAP 4 NBD CAW H29 H30 CONECT CAW 3 CAP CAF CAD CONECT CAF 3 CAW CAY H31 CONECT CAY 3 CAF OAU CAX CONECT OAU 2 CAY CAI CONECT CAI 4 OAU OAT H32 H33 CONECT OAT 2 CAI CAX CONECT CAX 3 CAY OAT CAE CONECT CAE 3 CAX CAD H34 CONECT CAD 3 CAW CAE H35 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CBB CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAZ CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CBA CONECT H16 1 NAQ CONECT H17 1 CA CONECT H18 1 CA CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAJ CONECT H25 1 CAJ CONECT H26 1 CAL CONECT H27 1 CAL CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAF CONECT H32 1 CAI CONECT H33 1 CAI CONECT H34 1 CAE CONECT H35 1 CAD END HET 1KV 63 HETNAM 1KV 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S HETNAM 2 1KV ,2S,5S)-2,5-dimethoxycyclohexyl]acetamide FORMUL 1KV C22 H33 N3 O5 RESIDUE 1KX 39 CONECT C 4 C12 C13 H HA CONECT N 3 C10 C12 HN CONECT O 2 C08 H16 CONECT C01 3 N01 C02 N03 CONECT N01 2 C01 C11 CONECT C02 3 C01 N02 C10 CONECT N02 2 C02 C03 CONECT C03 3 N02 N03 H03 CONECT N03 3 C01 C03 C04 CONECT C04 4 N03 C05 C09 H04 CONECT N04 2 C10 C11 CONECT C05 3 C04 C06 H05 CONECT N05 3 C11 HN05 HN0A CONECT C06 3 C05 C07 H06 CONECT C07 4 C06 C08 C09 H07 CONECT C08 4 O C07 H08 H18 CONECT C09 4 C04 C07 H09 H09A CONECT C10 3 N C02 N04 CONECT C11 3 N01 N04 N05 CONECT C12 4 C N C13 H12 CONECT C13 4 C C12 H13 H13A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 O CONECT H08 1 C08 CONECT H18 1 C08 END HET 1KX 39 HETSYN 1KX Abacavir HETNAM 1KX {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl] HETNAM 2 1KX cyclopent-2-en-1-yl}methanol FORMUL 1KX C14 H18 N6 O1 RESIDUE 1KY 63 CONECT C 3 O CA NBH CONECT N 3 CA CBF SBJ CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 OAU HAB HABA HABB CONECT OAD 1 CBC CONECT OAE 1 SBJ CONECT OAF 1 SBJ CONECT CAG 3 CAH CAY HAG CONECT CAH 3 CAG CBA HAH CONECT CAI 3 CAJ CAZ HAI CONECT CAJ 3 CAI CBD HAJ CONECT CAK 3 CAY CBB HAK CONECT CAL 3 CAZ CBE HAL CONECT CAM 4 CB CAO HAM HAMA CONECT CAN 4 CAQ OAV HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAQ 4 CAN NBH HAQ HAQA CONECT CAR 4 CBF NBH HAR HARA CONECT NAS 3 CBC CBD HNAS CONECT OAT 2 CAA CBA CONECT OAU 2 CAB CBB CONECT OAV 2 CAN CAY CONECT SAW 2 CBC CBE CONECT CAY 3 CAG CAK OAV CONECT CAZ 3 CAI CAL SBJ CONECT CBA 3 CAH OAT CBB CONECT CBB 3 CAK OAU CBA CONECT CBC 3 OAD NAS SAW CONECT CBD 3 CAJ NAS CBE CONECT CBE 3 CAL SAW CBD CONECT CBF 4 N CAO CAR HBF CONECT NBH 3 C CAQ CAR CONECT SBJ 4 N OAE OAF CAZ CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HBF 1 CBF END HET 1KY 63 HETNAM 1KY 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9 HETNAM 2 1KY -diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol HETNAM 3 1KY -2(3H)-one FORMUL 1KY C24 H27 N3 O7 S2 RESIDUE 1KZ 61 CONECT CAB 4 OAU H1 H2 H3 CONECT OAU 2 CAB CBC CONECT CBC 3 OAU CAK CBB CONECT CAK 3 CBC CAZ H4 CONECT CBB 3 CBC OAT CAH CONECT OAT 2 CBB CAA CONECT CAA 4 OAT H5 H6 H7 CONECT CAH 3 CBB CAG H8 CONECT CAG 3 CAH CAZ H9 CONECT CAZ 3 CAK CAG OAW CONECT OAW 2 CAZ CAP CONECT CAP 4 OAW CAO H10 H11 CONECT CAO 4 CAP OAV H12 H13 CONECT OAV 2 CAO C CONECT C 3 OAV O CA CONECT O 1 C CONECT CA 4 C CB N H14 CONECT CB 4 CA CAM H15 H16 CONECT CAM 4 CB CAN H17 H18 CONECT CAN 4 CAM CAR H19 H20 CONECT CAR 4 CAN N H21 H22 CONECT N 3 CA CAR S1 CONECT S1 4 N OAE OAF CBA CONECT OAE 1 S1 CONECT OAF 1 S1 CONECT CBA 3 S1 CAL CAI CONECT CAL 3 CBA CBF H25 CONECT CBF 3 CAL SAX CBE CONECT SAX 2 CBF CBD CONECT CBD 3 SAX OAD NAS CONECT OAD 1 CBD CONECT NAS 3 CBD CBE H26 CONECT CBE 3 CBF NAS CAJ CONECT CAJ 3 CBE CAI H27 CONECT CAI 3 CBA CAJ H28 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAN CONECT H20 1 CAN CONECT H21 1 CAR CONECT H22 1 CAR CONECT H25 1 CAL CONECT H26 1 NAS CONECT H27 1 CAJ CONECT H28 1 CAI END HET 1KZ 61 HETNAM 1KZ 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydr HETNAM 2 1KZ o-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxyla HETNAM 3 1KZ te FORMUL 1KZ C23 H26 N2 O8 S2 RESIDUE 1L1 34 CONECT C17 3 C18 O21 OXT CONECT C18 4 C17 N19 C20 H15 CONECT N19 3 C18 S28 H16 CONECT C20 4 C18 C25 H17 H18 CONECT O21 1 C17 CONECT C22 4 C23 C27 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 C25 H23 H24 CONECT C25 4 C20 C24 C26 H25 CONECT C26 4 C25 C27 H26 H27 CONECT C27 4 C22 C26 H28 H29 CONECT S28 4 N19 N29 O30 O31 CONECT N29 3 S28 H30 H31 CONECT O30 1 S28 CONECT O31 1 S28 CONECT H15 1 C18 CONECT H16 1 N19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 N29 CONECT H31 1 N29 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT END HET 1L1 34 HETNAM 1L1 3-cyclohexyl-N-sulfamoyl-D-alanine FORMUL 1L1 C9 H18 N2 O4 S1 RESIDUE 1L2 135 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAL CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C54 4 C55 CBE H54 H54A CONECT C55 4 C54 H55 H55A H55B CONECT CAL 4 O1 CAM HAL HALA CONECT CAM 4 CAL OAN CBF HAM CONECT OAN 2 CAM CAO CONECT CAO 3 OAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 4 CAO CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 C54 CBD HBE HBEA CONECT CBF 4 CAM OBG HBF HBFA CONECT OBG 2 CBF CBH CONECT CBH 3 OBG OBI CBJ CONECT OBI 1 CBH CONECT CBJ 4 CBH CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 3 CBS CBU HBT CONECT CBU 3 CBT CBV HBU CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBZ HBX HBXA CONECT CBZ 4 CBX CCA HBZ HBZA CONECT CCA 4 CBZ HCA HCAA HCAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA END HET 1L2 135 HETSYN 1L2 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn- HETSYN 2 1L2 glycerol HETNAM 1L2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9- HETNAM 2 1L2 enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate FORMUL 1L2 C45 H80 O10 RESIDUE 1L4 57 CONECT NAA 1 CAF CONECT CAF 2 NAA CAX CONECT CAX 3 CAF CD2 CAH CONECT CD2 3 CAX CG H1 CONECT CAH 3 CAX CAG H2 CONECT CAG 3 CAH CD1 H3 CONECT CD1 3 CAG CG H4 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H5 H6 CONECT CA 4 CB C N H7 CONECT C 3 CA O NBE CONECT O 1 C CONECT NBE 3 C CAR CAS CONECT CAR 4 NBE CAM H8 H9 CONECT CAM 4 CAR CAN H10 H11 CONECT CAN 4 CAM CAS H12 H13 CONECT CAS 4 NBE CAN H14 H15 CONECT N 3 CA S1 H16 CONECT S1 4 N OAC OAD CBB CONECT OAC 1 S1 CONECT OAD 1 S1 CONECT CBB 3 S1 CAL CAK CONECT CAL 3 CBB CBA H19 CONECT CBA 3 CAL CAP CBC CONECT CAP 4 CBA CAO H20 H21 CONECT CAO 4 CAP NAU H22 H23 CONECT NAU 3 CAO CAQ H24 CONECT CAQ 4 NAU CBC H26 H27 CONECT CBC 3 CBA CAQ CAY CONECT CAY 3 CBC FAE CAK CONECT FAE 1 CAY CONECT CAK 3 CBB CAY H28 CONECT H1 1 CD2 CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CD1 CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 N CONECT H19 1 CAL CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 NAU CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAK END HET 1L4 57 HETNAM 1L4 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)prop HETNAM 2 1L4 an-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulf HETNAM 3 1L4 onamide FORMUL 1L4 C23 H25 F1 N4 O3 S1 RESIDUE 1L5 21 CONECT C1 3 C2 C8 C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C2 C6 H5 CONECT C8 3 C1 N H6 CONECT O1 1 N CONECT N 3 C8 O1 O CONECT O 1 N CONECT C 4 C1 H7 H8 H9 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C END HET 1L5 21 HETNAM 1L5 [(1E)-1-nitroprop-1-en-2-yl]benzene FORMUL 1L5 C9 H9 N1 O2 RESIDUE 1L6 59 CONECT N3 2 N4 C2 CONECT C7 4 C5 H1 H2 H3 CONECT C6 4 C5 H4 H5 H6 CONECT C9 4 C8 H7 H8 H9 CONECT C13 3 C18 C14 H10 CONECT C20 3 C21 N19 H11 CONECT C21 3 C20 N22 H12 CONECT C8 4 C9 C5 H13 H14 CONECT C18 3 C13 C17 H15 CONECT C16 3 C17 C15 H16 CONECT C26 3 O31 C1 N27 CONECT O31 1 C26 CONECT C1 3 C26 N4 C12 CONECT N4 3 N3 C1 C10 CONECT C10 4 N4 C11 H17 H18 CONECT C11 4 C10 O25 H19 H20 CONECT O25 2 C11 H21 CONECT N27 3 C26 C28 H22 CONECT C28 4 N27 C29 H23 H24 CONECT C29 3 C28 N30 C17 CONECT N30 2 C29 C12 CONECT C12 3 C1 N30 C2 CONECT C2 3 N3 C12 C5 CONECT C5 4 C7 C6 C8 C2 CONECT C17 3 C18 C16 C29 CONECT C15 3 C16 C14 H27 CONECT C14 3 C13 C15 N19 CONECT N19 3 C20 C14 C23 CONECT C23 3 N19 C24 N22 CONECT C24 4 C23 H28 H29 H30 CONECT N22 2 C21 C23 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C13 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C18 CONECT H16 1 C16 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 O25 CONECT H22 1 N27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H27 1 C15 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 END HET 1L6 59 HETNAM 1L6 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methy HETNAM 2 1L6 l-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1 HETNAM 3 1L6 ,4]diazepin-8(1H)-one FORMUL 1L6 C23 H28 N6 O2 RESIDUE 1L7 33 CONECT C10 3 C13 C09 C11 CONECT N12 1 C11 CONECT C13 3 C10 C14 H2 CONECT C15 3 C14 C16 H4 CONECT C01 3 C02 C06 H5 CONECT C02 3 C01 C03 H6 CONECT C03 3 C02 C04 H7 CONECT C04 3 C03 C05 H8 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H9 CONECT C07 4 C05 N08 H10 H11 CONECT N08 3 C07 C09 H12 CONECT C09 3 C10 N08 O20 CONECT C11 2 C10 N12 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 N17 H13 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H14 CONECT C19 3 C14 C18 H15 CONECT O20 1 C09 CONECT H2 1 C13 CONECT H4 1 C15 CONECT H5 1 C01 CONECT H6 1 C02 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 N08 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1L7 33 HETNAM 1L7 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide FORMUL 1L7 C16 H13 N3 O1 RESIDUE 1L8 59 CONECT FAE 1 CBG CONECT CBG 4 FAE FAF FAG CBB CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT CBB 3 CBG CD2 CAJ CONECT CD2 3 CBB CG H1 CONECT CAJ 3 CBB CAH H2 CONECT CAH 3 CAJ CD1 H3 CONECT CD1 3 CAH CG H4 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H5 H6 CONECT CA 4 CB C N H7 CONECT C 3 CA O NBF CONECT O 1 C CONECT NBF 3 C CAR CAS CONECT CAR 4 NBF CAN H8 H9 CONECT CAN 4 CAR CAO H10 H11 CONECT CAO 4 CAN CAS H12 H13 CONECT CAS 4 NBF CAO H14 H15 CONECT N 3 CA SBH H16 CONECT SBH 4 N OAB OAC CBC CONECT OAB 1 SBH CONECT OAC 1 SBH CONECT CBC 3 SBH CAM CAL CONECT CAM 3 CBC CBA H17 CONECT CBA 3 CAM CAQ CBD CONECT CAQ 4 CBA CAP H18 H19 CONECT CAP 4 CAQ NAV H20 H21 CONECT NAV 3 CAP CAT H22 CONECT CAT 4 NAV CBD H24 H25 CONECT CBD 3 CBA CAT CAZ CONECT CAZ 3 CBD FAD CAL CONECT FAD 1 CAZ CONECT CAL 3 CBC CAZ H26 CONECT H1 1 CD2 CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CD1 CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 N CONECT H17 1 CAM CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 NAV CONECT H24 1 CAT CONECT H25 1 CAT CONECT H26 1 CAL END HET 1L8 59 HETNAM 1L8 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(triflu HETNAM 2 1L8 oromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquin HETNAM 3 1L8 oline-6-sulfonamide FORMUL 1L8 C23 H25 F4 N3 O3 S1 RESIDUE 1L9 173 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ CAX H4 H5 CONECT CAX 4 CAY CAW H6 H7 CONECT CAW 4 CAX CAV H8 H9 CONECT CAV 4 CAW CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAM H26 H27 CONECT CAM 4 CAN CAL H28 H29 CONECT CAL 4 CAM CAK H30 H31 CONECT CAK 4 CAL CAJ H32 H33 CONECT CAJ 4 CAK CAI H34 H35 CONECT CAI 4 CAJ CAH H36 H37 CONECT CAH 4 CAI CAG H38 H39 CONECT CAG 4 CAH CAF H40 H41 CONECT CAF 4 CAG CAE H42 H43 CONECT CAE 4 CAF CAD H44 H45 CONECT CAD 4 CAE CAC H46 H47 CONECT CAC 4 CAD CAB H48 H49 CONECT CAB 4 CAC CAA H50 H51 CONECT CAA 3 CAB OAA N2 CONECT OAA 1 CAA CONECT N2 3 CAA C2 H52 CONECT C2 4 N2 C3 C1 H53 CONECT C3 4 C2 O3 C4 H54 CONECT O3 2 C3 H55 CONECT C4 4 C3 O4 C5 H56 CONECT O4 2 C4 H57 CONECT C5 4 C4 C6 H58 H59 CONECT C6 4 C5 C7 H60 H61 CONECT C7 4 C6 C8 H62 H63 CONECT C8 4 C7 C9 H64 H65 CONECT C9 4 C8 C10 H66 H67 CONECT C10 4 C9 C11 H68 H69 CONECT C11 4 C10 C12 H70 H71 CONECT C12 4 C11 C13 H72 H73 CONECT C13 4 C12 C14 H74 H75 CONECT C14 4 C13 C15 H76 H77 CONECT C15 4 C14 C16 H78 H79 CONECT C16 4 C15 C17 H80 H81 CONECT C17 4 C16 C18 H82 H83 CONECT C18 4 C17 H84 H85 H86 CONECT C1 4 C2 O1A H87 H88 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H89 CONECT O6A 2 C1A C5M CONECT C2A 4 C1A O2A C3A H90 CONECT O2A 2 C2A H91 CONECT C3A 4 C2A O3A C4A H92 CONECT O3A 2 C3A H93 CONECT C4A 4 C3A O4A C5M H94 CONECT O4A 2 C4A H95 CONECT C5M 4 O6A C4A C6A H96 CONECT C6A 4 C5M OAZ H97 H98 CONECT OAZ 2 C6A CCI CONECT CCI 3 OAZ OCK NCJ CONECT OCK 1 CCI CONECT NCJ 3 CCI CCU H99 CONECT CCU 3 NCJ CCL CCT CONECT CCL 3 CCU CCQ H100 CONECT CCQ 3 CCL CCR H101 CONECT CCR 3 CCQ CL1 CCS CONECT CL1 1 CCR CONECT CCS 3 CCR CCT H102 CONECT CCT 3 CCU CCS H103 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAJ CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAI CONECT H38 1 CAH CONECT H39 1 CAH CONECT H40 1 CAG CONECT H41 1 CAG CONECT H42 1 CAF CONECT H43 1 CAF CONECT H44 1 CAE CONECT H45 1 CAE CONECT H46 1 CAD CONECT H47 1 CAD CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAB CONECT H51 1 CAB CONECT H52 1 N2 CONECT H53 1 C2 CONECT H54 1 C3 CONECT H55 1 O3 CONECT H56 1 C4 CONECT H57 1 O4 CONECT H58 1 C5 CONECT H59 1 C5 CONECT H60 1 C6 CONECT H61 1 C6 CONECT H62 1 C7 CONECT H63 1 C7 CONECT H64 1 C8 CONECT H65 1 C8 CONECT H66 1 C9 CONECT H67 1 C9 CONECT H68 1 C10 CONECT H69 1 C10 CONECT H70 1 C11 CONECT H71 1 C11 CONECT H72 1 C12 CONECT H73 1 C12 CONECT H74 1 C13 CONECT H75 1 C13 CONECT H76 1 C14 CONECT H77 1 C14 CONECT H78 1 C15 CONECT H79 1 C15 CONECT H80 1 C16 CONECT H81 1 C16 CONECT H82 1 C17 CONECT H83 1 C17 CONECT H84 1 C18 CONECT H85 1 C18 CONECT H86 1 C18 CONECT H87 1 C1 CONECT H88 1 C1 CONECT H89 1 C1A CONECT H90 1 C2A CONECT H91 1 O2A CONECT H92 1 C3A CONECT H93 1 O3A CONECT H94 1 C4A CONECT H95 1 O4A CONECT H96 1 C5M CONECT H97 1 C6A CONECT H98 1 C6A CONECT H99 1 NCJ CONECT H100 1 CCL CONECT H101 1 CCQ CONECT H102 1 CCS CONECT H103 1 CCT END HET 1L9 173 HETNAM 1L9 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha HETNAM 2 1L9 -D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]he HETNAM 3 1L9 xacosanamide FORMUL 1L9 C57 H103 Cl1 N2 O10 RESIDUE 1LA 172 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ CAX H4 H5 CONECT CAX 4 CAY CAW H6 H7 CONECT CAW 4 CAX CAV H8 H9 CONECT CAV 4 CAW CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAM H26 H27 CONECT CAM 4 CAN CAL H28 H29 CONECT CAL 4 CAM CAK H30 H31 CONECT CAK 4 CAL CAJ H32 H33 CONECT CAJ 4 CAK CAI H34 H35 CONECT CAI 4 CAJ CAH H36 H37 CONECT CAH 4 CAI CAG H38 H39 CONECT CAG 4 CAH CAF H40 H41 CONECT CAF 4 CAG CAE H42 H43 CONECT CAE 4 CAF CAD H44 H45 CONECT CAD 4 CAE CAC H46 H47 CONECT CAC 4 CAD CAB H48 H49 CONECT CAB 4 CAC CAA H50 H51 CONECT CAA 3 CAB OAA N2 CONECT OAA 1 CAA CONECT N2 3 CAA C2 H52 CONECT C2 4 N2 C3 C1 H53 CONECT C3 4 C2 O3 C4 H54 CONECT O3 2 C3 H55 CONECT C4 4 C3 O4 C5 H56 CONECT O4 2 C4 H57 CONECT C5 4 C4 C6 H58 H59 CONECT C6 4 C5 C7 H60 H61 CONECT C7 4 C6 C8 H62 H63 CONECT C8 4 C7 C9 H64 H65 CONECT C9 4 C8 C10 H66 H67 CONECT C10 4 C9 C11 H68 H69 CONECT C11 4 C10 C12 H70 H71 CONECT C12 4 C11 C13 H72 H73 CONECT C13 4 C12 C14 H74 H75 CONECT C14 4 C13 C15 H76 H77 CONECT C15 4 C14 C16 H78 H79 CONECT C16 4 C15 C17 H80 H81 CONECT C17 4 C16 C18 H82 H83 CONECT C18 4 C17 H84 H85 H86 CONECT C1 4 C2 O1A H87 H88 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H89 CONECT O6A 2 C1A C5M CONECT C2A 4 C1A O2A C3A H90 CONECT O2A 2 C2A H91 CONECT C3A 4 C2A O3A C4A H92 CONECT O3A 2 C3A H93 CONECT C4A 4 C3A O4A C5M H94 CONECT O4A 2 C4A H95 CONECT C5M 4 O6A C4A C6A H96 CONECT C6A 4 C5M OAZ H97 H98 CONECT OAZ 2 C6A CCI CONECT CCI 3 OAZ OCK NCJ CONECT OCK 1 CCI CONECT NCJ 3 CCI CCU H99 CONECT CCU 3 NCJ CCL CCT CONECT CCL 3 CCU CCQ H100 CONECT CCQ 3 CCL N H101 CONECT N 2 CCQ CCS CONECT CCS 3 N CCT H102 CONECT CCT 3 CCU CCS H103 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAJ CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAI CONECT H38 1 CAH CONECT H39 1 CAH CONECT H40 1 CAG CONECT H41 1 CAG CONECT H42 1 CAF CONECT H43 1 CAF CONECT H44 1 CAE CONECT H45 1 CAE CONECT H46 1 CAD CONECT H47 1 CAD CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAB CONECT H51 1 CAB CONECT H52 1 N2 CONECT H53 1 C2 CONECT H54 1 C3 CONECT H55 1 O3 CONECT H56 1 C4 CONECT H57 1 O4 CONECT H58 1 C5 CONECT H59 1 C5 CONECT H60 1 C6 CONECT H61 1 C6 CONECT H62 1 C7 CONECT H63 1 C7 CONECT H64 1 C8 CONECT H65 1 C8 CONECT H66 1 C9 CONECT H67 1 C9 CONECT H68 1 C10 CONECT H69 1 C10 CONECT H70 1 C11 CONECT H71 1 C11 CONECT H72 1 C12 CONECT H73 1 C12 CONECT H74 1 C13 CONECT H75 1 C13 CONECT H76 1 C14 CONECT H77 1 C14 CONECT H78 1 C15 CONECT H79 1 C15 CONECT H80 1 C16 CONECT H81 1 C16 CONECT H82 1 C17 CONECT H83 1 C17 CONECT H84 1 C18 CONECT H85 1 C18 CONECT H86 1 C18 CONECT H87 1 C1 CONECT H88 1 C1 CONECT H89 1 C1A CONECT H90 1 C2A CONECT H91 1 O2A CONECT H92 1 C3A CONECT H93 1 O3A CONECT H94 1 C4A CONECT H95 1 O4A CONECT H96 1 C5M CONECT H97 1 C6A CONECT H98 1 C6A CONECT H99 1 NCJ CONECT H100 1 CCL CONECT H101 1 CCQ CONECT H102 1 CCS CONECT H103 1 CCT END HET 1LA 172 HETNAM 1LA N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbam HETNAM 2 1LA oyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexaco HETNAM 3 1LA sanamide FORMUL 1LA C56 H103 N3 O10 RESIDUE 1LB 26 CONECT C01 4 C02 C04 C07 H011 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT C04 3 C01 N05 O06 CONECT N05 3 C04 H051 H052 CONECT O06 1 C04 CONECT C07 4 C01 C08 H071 H072 CONECT C08 3 C07 C09 C16 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 N12 C15 CONECT N12 3 C11 N13 H121 CONECT N13 2 N12 C14 CONECT C14 3 N13 C15 H141 CONECT C15 3 C11 C14 C16 CONECT C16 3 C08 C15 H161 CONECT H011 1 C01 CONECT H051 1 N05 CONECT H052 1 N05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H141 1 C14 CONECT H161 1 C16 END HET 1LB 26 HETNAM 1LB (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide FORMUL 1LB C11 H10 N4 O1 RESIDUE 1LC 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 C16 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 C13 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 C08 C10 H071 CONECT C08 2 C07 N09 CONECT N09 1 C08 CONECT C10 3 C07 N11 O12 CONECT N11 3 C10 H112 H111 CONECT O12 1 C10 CONECT C13 3 C05 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C03 C14 H151 CONECT C16 3 C02 C17 C24 CONECT C17 3 C16 N18 H171 CONECT N18 3 C17 C19 H181 CONECT C19 3 N18 N20 C24 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H211 CONECT C22 3 C21 C23 H1 CONECT C23 3 C22 C24 H231 CONECT C24 3 C16 C19 C23 CONECT H041 1 C04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H112 1 N11 CONECT H111 1 N11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 N18 CONECT H211 1 C21 CONECT H1 1 C22 CONECT H231 1 C23 END HET 1LC 38 HETNAM 1LC (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbony HETNAM 2 1LC l)phenyl]propanamide FORMUL 1LC C18 H14 N4 O2 RESIDUE 1LE 61 CONECT O01 1 C02 CONECT C02 3 O01 N03 C09 CONECT N03 3 C02 C04 H031 CONECT C04 4 N03 C05 C06 C07 CONECT C05 4 C04 H052 H053 H051 CONECT C06 4 C04 H063 H061 H062 CONECT C07 4 C04 O08 H071 H072 CONECT O08 2 C07 H081 CONECT C09 4 C02 C10 C12 H091 CONECT C10 2 C09 N11 CONECT N11 1 C10 CONECT C12 4 C09 C13 H121 H122 CONECT C13 3 C12 C14 C33 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 N17 C32 CONECT N17 3 C16 N18 H171 CONECT N18 2 N17 C19 CONECT C19 3 N18 C20 C32 CONECT C20 3 C19 C21 C31 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H242 H243 H241 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H272 H273 H271 CONECT C28 3 C25 O29 C31 CONECT O29 2 C28 C30 CONECT C30 4 O29 H302 H303 H301 CONECT C31 3 C20 C28 H311 CONECT C32 3 C16 C19 C33 CONECT C33 3 C13 C32 H331 CONECT H031 1 N03 CONECT H052 1 C05 CONECT H053 1 C05 CONECT H051 1 C05 CONECT H063 1 C06 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 O08 CONECT H091 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 N17 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H241 1 C24 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H271 1 C27 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H331 1 C33 END HET 1LE 61 HETNAM 1LE (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3, HETNAM 2 1LE 4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide FORMUL 1LE C24 H28 N4 O5 RESIDUE 1LF 52 CONECT N1 3 C11 C12 H1 CONECT C10 4 N05 C09 H2 H3 CONECT C13 3 C12 C14 C18 CONECT C15 3 C14 C16 H4 CONECT C17 3 C16 C18 H5 CONECT C01 4 N01 H6 H7 H8 CONECT N01 3 C01 C02 H9 CONECT C02 3 N01 N02 N04 CONECT N02 2 C02 C03 CONECT C03 3 N02 C04 N03 CONECT C04 4 C03 H10 H11 H12 CONECT N03 2 C03 C05 CONECT C05 3 N03 N04 N05 CONECT N04 2 C02 C05 CONECT N05 3 C10 C05 C06 CONECT C06 4 N05 C07 H13 H14 CONECT C07 4 C06 C08 H15 H16 CONECT C08 4 C07 C09 C11 H17 CONECT C09 4 C10 C08 H18 H19 CONECT C11 3 N1 C08 O1 CONECT O1 1 C11 CONECT C12 4 N1 C13 H20 H21 CONECT C14 3 C13 C15 H22 CONECT C16 3 C15 C17 H23 CONECT C18 3 C13 C17 C1 CONECT C1 4 C18 F01 F02 F CONECT F01 1 C1 CONECT F02 1 C1 CONECT F 1 C1 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 N01 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C07 CONECT H17 1 C08 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C16 END HET 1LF 52 HETNAM 1LF 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(t HETNAM 2 1LF rifluoromethyl)benzyl]piperidine-4-carboxamide FORMUL 1LF C19 H23 F3 N6 O1 RESIDUE 1LG 50 CONECT C4 4 C1 C9 H41 H42 CONECT C5 3 C2 S7 N10 CONECT C6 2 C2 N11 CONECT C8 4 C3 C12 H81 H82 CONECT C13 3 N10 C14 O15 CONECT C17 3 C14 C19 CL20 CONECT C22 3 C18 C19 CL26 CONECT C28 4 N23 C30 H281 H282 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 S7 CONECT S7 2 C5 C3 CONECT C9 4 C4 C12 H91 H92 CONECT N10 3 C5 C13 H10 CONECT N11 1 C6 CONECT C12 4 C8 C9 H121 H122 CONECT C14 3 C13 C17 C16 CONECT O15 1 C13 CONECT C16 3 C14 C18 H16 CONECT C18 3 C22 C16 S21 CONECT C19 3 C17 C22 H19 CONECT CL20 1 C17 CONECT S21 4 C18 N23 O24 O25 CONECT N23 3 C28 S21 C27 CONECT O24 1 S21 CONECT O25 1 S21 CONECT CL26 1 C22 CONECT C27 4 N23 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C29 C30 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1LG 50 HETNAM 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE HETNAM 2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE FORMUL 1LG C20 H19 Cl2 N3 O4 S2 RESIDUE 1LH 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N5 C21 H3 CONECT N5 4 C3 C8 HN5 HN5A CONECT C8 4 N5 C10 C11 H8 CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 4 C16 HN17 HN1A HN1B CONECT C21 3 C3 C22 C34 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 CL2 C26 CONECT CL2 1 C24 CONECT C26 3 C24 O27 C34 CONECT O27 2 C26 C28 CONECT C28 3 O27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C21 C26 F35 CONECT F35 1 C34 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN1B 1 N17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 1LH 57 HETNAM 1LH (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fl HETNAM 2 1LH uoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium FORMUL 1LH C21 H29 Cl1 F1 N3 O2 2+ RESIDUE 1LI 72 CONECT C4 3 N6 O5 C3 CONECT C7 4 C17 C31 O18 H7 CONECT C8 4 C9 C31 H8 H8A CONECT C10 3 C11 C9 H10 CONECT C13 3 F16 C14 C12 CONECT C17 4 C7 N19 H17 H17A CONECT C20 4 C21 C24 N19 C32 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C34 H22 H22A CONECT C24 3 C20 C28 C23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C24 C27 H28 CONECT F16 1 C13 CONECT C14 3 C13 C9 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 F15 CONECT F15 1 C11 CONECT C9 3 C8 C10 C14 CONECT C31 4 C7 C8 N6 H31 CONECT N6 3 C4 C31 HN6 CONECT O5 1 C4 CONECT C3 4 C4 H3 H3A H3B CONECT O18 2 C7 HO18 CONECT N19 3 C17 C20 HN19 CONECT C34 4 C22 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C20 C33 H32 H32A CONECT C23 3 C24 C25 H23 CONECT C27 3 C26 C28 C29 CONECT C25 3 C26 C23 H25 CONECT C29 4 C27 C30 C2 C1 CONECT C30 4 C29 H30 H30A H30B CONECT C2 4 C29 H2 H2A H2B CONECT C1 4 C29 H1 H1A H1B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H31 1 C31 CONECT HN6 1 N6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO18 1 O18 CONECT HN19 1 N19 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 1LI 72 HETNAM 1LI N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}- HETNAM 2 1LI 1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide FORMUL 1LI C28 H38 F2 N2 O2 RESIDUE 1LJ 45 CONECT C4 3 C5 C3 S7 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C10 3 C15 S7 C11 CONECT C13 3 C12 C14 N16 CONECT C15 3 C10 C14 H3 CONECT C17 3 N16 O18 N19 CONECT C20 4 C21 N19 H4 H5 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H6 CONECT C24 3 C23 N25 N27 CONECT C26 3 C21 N25 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C4 C2 H10 CONECT S7 4 C4 C10 O8 O9 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H13 CONECT N16 3 C13 C17 H14 CONECT O18 1 C17 CONECT N19 3 C17 C20 H15 CONECT C23 3 C22 C24 H16 CONECT N25 2 C24 C26 CONECT N27 3 C24 H17 H18 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C15 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C26 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 N16 CONECT H15 1 N19 CONECT H16 1 C23 CONECT H17 1 N27 CONECT H18 1 N27 END HET 1LJ 45 HETNAM 1LJ 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)ph HETNAM 2 1LJ enyl]urea FORMUL 1LJ C19 H18 N4 O3 S1 RESIDUE 1LL 45 CONECT C4 4 C5 C3 O4 H1 CONECT C5 4 C4 C6 O5 H2 CONECT C6 4 C5 O6 H3 H4 CONECT O2 2 C2 H5 CONECT C2 4 O2 C3 C1 H6 CONECT C3 4 C4 C2 O3 H7 CONECT O3 2 C3 H8 CONECT O4 2 C4 H9 CONECT O6 2 C6 H10 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAW H11 CONECT SAW 2 C1 CAL CONECT CAL 4 SAW OAM CAQ H12 CONECT OAM 2 CAL CAN CONECT CAN 4 OAM CAU CAO H13 CONECT CAU 4 CAN OAV H14 H15 CONECT OAV 2 CAU H16 CONECT CAO 4 CAN OAT CAP H17 CONECT OAT 2 CAO H18 CONECT CAP 4 CAO OAS CAQ H19 CONECT OAS 2 CAP H20 CONECT CAQ 4 CAL CAP OAR H21 CONECT OAR 2 CAQ H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 O2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 O4 CONECT H10 1 O6 CONECT H11 1 C1 CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 CAU CONECT H15 1 CAU CONECT H16 1 OAV CONECT H17 1 CAO CONECT H18 1 OAT CONECT H19 1 CAP CONECT H20 1 OAS CONECT H21 1 CAQ CONECT H22 1 OAR END HET 1LL 45 HETSYN 1LL beta-D-talopyranosyl 1-thio-beta-D-talopyranoside HETNAM 1LL thioditaloside FORMUL 1LL C12 H22 O10 S1 RESIDUE 1LM 19 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 C08 N11 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 N10 H6 CONECT N10 2 C04 C09 CONECT N11 3 C07 H7 H8 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 N11 CONECT H8 1 N11 END HET 1LM 19 HETNAM 1LM quinolin-4-amine FORMUL 1LM C9 H8 N2 RESIDUE 1LN 21 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 H3 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 H5 H6 CONECT C08 4 N04 C09 H7 H8 CONECT C09 4 C08 O10 H9 H10 CONECT O10 2 C09 H11 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 N07 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C09 CONECT H11 1 O10 END HET 1LN 21 HETNAM 1LN 2-(2-aminopyridin-1-ium-1-yl)ethanol FORMUL 1LN C7 H11 N2 O1 1+ RESIDUE 1LP 20 CONECT O2 1 C1 CONECT C1 3 O2 C2 H1C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET 1LP 20 HETSYN 1LP (2S)-2-PHENYLPROPANAL HETNAM 1LP TRANYLCYPROMINE FORMUL 1LP C9 H10 O1 RESIDUE 1LQ 18 CONECT CAE 3 CAB C4 H1 CONECT CAB 3 CAE CAC H2 CONECT CAC 3 CAB CAF H3 CONECT CAF 3 CAC C5 H4 CONECT C5 3 CAF C4 C6 CONECT C4 3 CAE C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H5 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAA CONECT NAA 3 C6 H6 H7 CONECT H1 1 CAE CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 C2 CONECT H6 1 NAA CONECT H7 1 NAA END HET 1LQ 18 HETNAM 1LQ quinazolin-4-amine FORMUL 1LQ C8 H7 N3 RESIDUE 1LS 48 CONECT C4 3 C3 N5 H1 CONECT C6 3 C1 N5 H2 CONECT C7 4 C3 N8 H3 H4 CONECT C13 3 C12 C14 H5 CONECT C15 3 C14 C16 S18 CONECT C17 3 C12 C16 H6 CONECT C22 4 N21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 N21 C25 H11 H12 CONECT C1 3 C6 C2 H13 CONECT C2 3 C1 C3 H14 CONECT C3 3 C4 C7 C2 CONECT N5 2 C4 C6 CONECT N8 3 C7 C9 H15 CONECT C9 3 N8 S10 N11 CONECT S10 1 C9 CONECT N11 3 C9 C12 H16 CONECT C12 3 C13 C17 N11 CONECT C14 3 C13 C15 H17 CONECT C16 3 C15 C17 H18 CONECT S18 4 C15 O19 O20 N21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N21 3 C22 C26 S18 CONECT C23 4 C22 C24 H19 H20 CONECT C25 4 C24 C26 H21 H22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 N8 CONECT H16 1 N11 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1LS 48 HETNAM 1LS 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmet HETNAM 2 1LS hyl)thiourea FORMUL 1LS C18 H22 N4 O2 S2 RESIDUE 1LU 21 CONECT OS 2 CA HOS CONECT CA 4 OS C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HOS 1 OS CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 1LU 21 HETNAM 1LU (2S)-2-hydroxy-4-methyl-pentanoic acid FORMUL 1LU C6 H12 O3 RESIDUE 1LW 26 CONECT C01 3 C02 C05 H011 CONECT C02 3 C01 S03 H021 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 N09 CONECT C05 3 C01 C04 C06 CONECT C06 3 C05 C07 N14 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 N09 C10 CONECT N09 2 C04 C08 CONECT C10 4 C08 C11 H101 H102 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C07 C12 H132 H131 CONECT N14 3 C06 H142 H141 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 N14 CONECT H141 1 N14 END HET 1LW 26 HETNAM 1LW 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine FORMUL 1LW C11 H12 N2 S1 RESIDUE 1LX 17 CONECT C01 3 C02 C09 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 N10 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 C06 H3 CONECT C06 3 C05 N07 H4 CONECT N07 2 C06 C08 CONECT C08 3 N04 N07 C09 CONECT C09 3 C01 C08 H5 CONECT N10 3 C03 H6 H7 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 N10 CONECT H7 1 N10 END HET 1LX 17 HETNAM 1LX imidazo[1,2-a]pyridin-5-amine FORMUL 1LX C7 H7 N3 RESIDUE 1LY 17 CONECT CAC 3 CAD CAH H1 CONECT CAD 3 CAC CAI H2 CONECT CAI 3 CAD NAG NAJ CONECT NAG 2 CAI CAB CONECT CAB 3 NAG CAE H3 CONECT CAE 3 CAB NAJ H4 CONECT NAJ 3 CAI CAE CAF CONECT CAF 3 NAJ CAH H5 CONECT CAH 3 CAC CAF NAA CONECT NAA 3 CAH H6 H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 CAB CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 NAA CONECT H7 1 NAA END HET 1LY 17 HETNAM 1LY imidazo[1,2-a]pyridin-6-amine FORMUL 1LY C7 H7 N3 RESIDUE 1LZ 19 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 N03 H2 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 C09 CONECT C05 3 C01 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H4 CONECT C08 3 C07 C09 C10 CONECT C09 3 C04 C08 H5 CONECT C10 4 C08 O11 H6 H7 CONECT O11 2 C10 H8 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N03 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O11 END HET 1LZ 19 HETNAM 1LZ 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol FORMUL 1LZ C8 H8 N2 O1 RESIDUE 1M0 75 CONECT CBK 3 CBL CBI H1 CONECT CBL 3 CBK CBM H2 CONECT CBM 3 CBL CBN H3 CONECT CBN 3 CBM CBO H4 CONECT CBO 3 CBN CBI H5 CONECT CBI 3 CBK CBO CBH CONECT CBH 4 CBI NBC H6 H7 CONECT NBC 3 CBH CBB CAY CONECT CBB 3 NBC CBG CBA CONECT CBG 3 CBB CBF H8 CONECT CBF 3 CBG CBE H9 CONECT CBE 3 CBF CBD H10 CONECT CBD 3 CBE CBA H11 CONECT CBA 3 CBB CBD NAZ CONECT NAZ 2 CBA CAY CONECT CAY 3 NBC NAZ CAV CONECT CAV 3 CAY CAU CAW CONECT CAU 3 CAV CAT H12 CONECT CAT 3 CAU CAS H13 CONECT CAW 3 CAV CAX H14 CONECT CAX 3 CAW CAS H15 CONECT CAS 3 CAT CAX OAR CONECT OAR 2 CAS CAQ CONECT CAQ 4 OAR CAJ H16 H17 CONECT CAJ 4 CAQ CBJ NAI H18 CONECT CBJ 4 CAJ CBP H19 H20 CONECT CBP 3 CBJ CBQ H21 CONECT CBQ 3 CBP H23 H24 CONECT NAI 3 CAJ CAE CAH CONECT CAE 3 NAI CAF CAD CONECT CAF 3 CAE CAA H26 CONECT CAA 3 CAF CAB H27 CONECT CAB 3 CAA CAC H28 CONECT CAC 3 CAB CAD H29 CONECT CAD 3 CAE CAC NAG CONECT NAG 2 CAD CAH CONECT CAH 3 NAI NAG CAK CONECT CAK 3 CAH CAL CAP CONECT CAL 3 CAK CAM H30 CONECT CAM 3 CAL CAN H31 CONECT CAN 3 CAM CAO H32 CONECT CAO 3 CAN CAP H33 CONECT CAP 3 CAK CAO H34 CONECT H1 1 CBK CONECT H2 1 CBL CONECT H3 1 CBM CONECT H4 1 CBN CONECT H5 1 CBO CONECT H6 1 CBH CONECT H7 1 CBH CONECT H8 1 CBG CONECT H9 1 CBF CONECT H10 1 CBE CONECT H11 1 CBD CONECT H12 1 CAU CONECT H13 1 CAT CONECT H14 1 CAW CONECT H15 1 CAX CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAJ CONECT H19 1 CBJ CONECT H20 1 CBJ CONECT H21 1 CBP CONECT H23 1 CBQ CONECT H24 1 CBQ CONECT H26 1 CAF CONECT H27 1 CAA CONECT H28 1 CAB CONECT H29 1 CAC CONECT H30 1 CAL CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAO CONECT H34 1 CAP END HET 1M0 75 HETNAM 1M0 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)p HETNAM 2 1M0 ent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole FORMUL 1M0 C38 H32 N4 O1 RESIDUE 1M1 37 CONECT CAS 3 CAT CAR H1 CONECT CAT 3 CAS CAU H2 CONECT CAU 3 CAT CAV H3 CONECT CAV 3 CAU NAW H4 CONECT NAW 2 CAV CAR CONECT CAR 3 CAS NAW CAQ CONECT CAQ 4 CAR NAE NAP H5 CONECT NAE 3 CAQ CAD CAA CONECT CAD 3 NAE CAI CAC CONECT CAI 3 CAD CAH H6 CONECT CAH 3 CAI CAG H7 CONECT CAG 3 CAH CAF H8 CONECT CAF 3 CAG CAC H9 CONECT CAC 3 CAD CAF NAB CONECT NAB 2 CAC CAA CONECT CAA 3 NAE NAB CAJ CONECT CAJ 3 CAA CAK CAO CONECT CAK 3 CAJ CAL H10 CONECT CAL 3 CAK CAM H11 CONECT CAM 3 CAL CAN H12 CONECT CAN 3 CAM CAO H13 CONECT CAO 3 CAJ CAN NAP CONECT NAP 3 CAQ CAO H14 CONECT H1 1 CAS CONECT H2 1 CAT CONECT H3 1 CAU CONECT H4 1 CAV CONECT H5 1 CAQ CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 NAP END HET 1M1 37 HETNAM 1M1 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quin HETNAM 2 1M1 azoline FORMUL 1M1 C19 H14 N4 RESIDUE 1M2 20 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 N04 N11 CONECT N04 3 C03 C05 H5 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 N04 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C09 END HET 1M2 20 HETNAM 1M2 N-methyl-1H-benzimidazol-2-amine FORMUL 1M2 C8 H9 N3 RESIDUE 1M3 71 CONECT O2 1 S1 CONECT S1 4 O2 O1 N7 C21 CONECT O1 1 S1 CONECT N7 3 S1 C23 H1 CONECT C23 4 N7 C26 C25 C24 CONECT C26 4 C23 H2 H3 H4 CONECT C25 4 C23 H5 H6 H7 CONECT C24 4 C23 H8 H9 H10 CONECT C21 3 S1 C20 C22 CONECT C20 3 C21 C19 H11 CONECT C19 3 C20 C18 H12 CONECT C18 3 C19 C17 H13 CONECT C22 3 C21 C17 H14 CONECT C17 3 C18 C22 N1 CONECT N1 3 C17 C1 H15 CONECT C1 3 N1 N3 C2 CONECT N3 2 C1 C4 CONECT C4 3 N3 N2 N4 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H16 CONECT C2 3 C1 C3 C5 CONECT C5 4 C2 H17 H18 H19 CONECT N4 3 C4 C6 H20 CONECT C6 3 N4 C11 C7 CONECT C11 3 C6 C10 H21 CONECT C10 3 C11 C9 H22 CONECT C9 3 C10 C8 N5 CONECT C8 3 C9 C7 H23 CONECT C7 3 C6 C8 H24 CONECT N5 3 C9 C15 C12 CONECT C15 4 N5 C14 H25 H26 CONECT C14 4 C15 N6 H27 H28 CONECT N6 3 C14 C16 C13 CONECT C16 4 N6 H30 H31 H32 CONECT C13 4 N6 C12 H33 H34 CONECT C12 4 N5 C13 H35 H36 CONECT H1 1 N7 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C20 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C22 CONECT H15 1 N1 CONECT H16 1 C3 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 N4 CONECT H21 1 C11 CONECT H22 1 C10 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C12 CONECT H36 1 C12 END HET 1M3 71 HETNAM 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl HETNAM 2 1M3 )phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide FORMUL 1M3 C26 H35 N7 O2 S1 RESIDUE 1M4 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 C8 C11 N14 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 O10 C18 C19 CONECT O10 2 C2 C9 CONECT C11 3 C7 N12 O15 CONECT N12 3 C11 C13 C17 CONECT C13 3 N12 N14 N16 CONECT N14 2 C7 C13 CONECT O15 1 C11 CONECT N16 3 C13 H6 H7 CONECT C17 4 N12 H8 H9 H10 CONECT BR1 1 C5 CONECT C18 4 C9 H11 H12 H13 CONECT C19 4 C9 H14 H15 H16 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 N16 CONECT H7 1 N16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 END HET 1M4 36 HETNAM 1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro HETNAM 2 1M4 [chromene-4,4'-imidazol]-5'(1'H)-one FORMUL 1M4 C14 H16 Br1 N3 O2 RESIDUE 1M5 46 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C12 C13 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C5 C9 C14 N17 CONECT C11 3 C1 C21 C25 CONECT C12 4 C8 H6 H7 H8 CONECT C13 4 C8 H9 H10 H11 CONECT C14 3 C10 N15 O19 CONECT N15 3 C14 C16 C20 CONECT C16 3 N15 N17 N18 CONECT N17 2 C10 C16 CONECT N18 3 C16 H12 H13 CONECT O19 1 C14 CONECT C20 4 N15 H14 H15 H16 CONECT C21 3 C11 C22 H17 CONECT C22 3 C21 C23 CL1 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C11 C24 H20 CONECT CL1 1 C22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N18 CONECT H13 1 N18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 END HET 1M5 46 HETNAM 1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-d HETNAM 2 1M5 ihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one FORMUL 1M5 C20 H20 Cl1 N3 O2 RESIDUE 1M6 47 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C24 C25 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C5 C9 C11 N14 CONECT C11 3 C10 N12 O23 CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 N14 N17 CONECT N14 2 C10 C13 CONECT C15 3 C1 C18 C22 CONECT C16 4 N12 H6 H7 H8 CONECT N17 3 C13 H9 H10 CONECT C18 3 C15 C19 H11 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C15 C21 H14 CONECT O23 1 C11 CONECT C24 4 C8 H15 H16 H17 CONECT C25 4 C8 H18 H19 H20 CONECT C26 2 C19 N27 CONECT N27 1 C26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 N17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 1M6 47 HETNAM 1M6 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetr HETNAM 2 1M6 ahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile FORMUL 1M6 C21 H20 N4 O2 RESIDUE 1M7 46 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C7 4 C4 C8 H4 H5 CONECT C8 4 C7 C9 C24 C25 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C5 C9 C12 N15 CONECT C11 3 C1 C19 C23 CONECT C12 3 C10 N13 O16 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 N15 N18 CONECT N15 2 C10 C14 CONECT O16 1 C12 CONECT C17 4 N13 H8 H9 H10 CONECT N18 3 C14 H11 H12 CONECT C19 3 C11 N20 H13 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H14 CONECT N22 2 C21 C23 CONECT C23 3 C11 N22 H15 CONECT C24 4 C8 H16 H17 H18 CONECT C25 4 C8 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 N18 CONECT H12 1 N18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 END HET 1M7 46 HETNAM 1M7 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4 HETNAM 2 1M7 '-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-on HETNAM 3 1M7 e FORMUL 1M7 C19 H21 N5 O1 RESIDUE 1M8 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 N8 CONECT C7 4 C5 H4 H5 H6 CONECT N8 3 C6 C15 H7 CONECT C9 3 C2 N10 O11 CONECT N10 3 C9 C12 H8 CONECT O11 1 C9 CONECT C12 4 N10 C13 C14 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C12 C13 H12 H13 CONECT C15 3 N8 C16 O21 CONECT C16 3 C15 C17 S20 CONECT C17 3 C16 C18 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C18 S20 C22 CONECT S20 2 C16 C19 CONECT O21 1 C15 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C22 C26 CL1 CONECT CL1 1 C27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N8 CONECT H8 1 N10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 END HET 1M8 47 HETNAM 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl HETNAM 2 1M8 phenyl]thiophene-2-carboxamide FORMUL 1M8 C22 H19 Cl1 N2 O2 S1 RESIDUE 1M9 61 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C28 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 C7 H10 CONECT C7 3 C6 O8 N10 CONECT O8 1 C7 CONECT C9 4 N10 C29 C30 H11 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H15 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F31 F32 F33 CONECT C28 4 C3 H20 H21 H22 CONECT C29 4 C9 H23 H24 H25 CONECT C30 4 C9 H26 H27 H28 CONECT F31 1 C27 CONECT F32 1 C27 CONECT F33 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 O19 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C30 END HET 1M9 61 HETNAM 1M9 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami HETNAM 2 1M9 no}-5-[2-(trifluoromethyl)phenoxy]benzoic acid FORMUL 1M9 C25 H28 F3 N1 O4 RESIDUE 1MA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN61 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 END HET 1MA 40 HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 1MA C11 H16 N5 O7 P1 RESIDUE 1MB 43 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H4 H5 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H6 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 H9 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1MB 43 HETNAM 1MB 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2 HETNAM 2 1MB -yl]oxy}quinazolin-4(1H)-one FORMUL 1MB C21 H12 F5 N3 O2 RESIDUE 1MC 16 CONECT N3 2 C4 C2 CONECT C4 3 N3 N4 C5 CONECT N1 3 CN1 C2 C6 CONECT CN1 4 N1 H11 H12 H13 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1MC 16 HETNAM 1MC 1-METHYLCYTOSINE FORMUL 1MC C5 H7 N3 O1 RESIDUE 1MD 47 CONECT C1 3 C2 C4 C14 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 C13 CONECT N4 2 C3 C6 CONECT C4 3 C1 C6 C9 CONECT C6 3 N4 C4 C5 CONECT C5 4 C6 N1 H1 H2 CONECT N1 3 C5 C9 C10 CONECT C9 3 C4 N1 O1 CONECT C10 4 N1 C7 H3 H4 CONECT C7 3 C10 N2 O2 CONECT C13 4 C3 H5 H6 H7 CONECT C14 3 C1 C17 C21 CONECT C15 4 C2 N16 H8 H9 CONECT N16 3 C15 H10 H11 CONECT C17 3 C14 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C19 C21 H15 CONECT C21 3 C14 C20 CL1 CONECT CL1 1 C21 CONECT CL2 1 C19 CONECT N2 3 C7 C25 C8 CONECT C25 4 N2 H16 H17 H18 CONECT O2 1 C7 CONECT O1 1 C9 CONECT C8 4 N2 H19 H20 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C8 END HET 1MD 47 HETNAM 1MD 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-ox HETNAM 2 1MD o-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimeth HETNAM 3 1MD ylacetamide FORMUL 1MD C19 H20 Cl2 N4 O2 RESIDUE 1ME 20 CONECT CAN 4 SAM HAN1 HAN2 HAN3 CONECT SAM 2 CAN CAK CONECT CAK 4 SAM CAO CAJ HAK CONECT CAO 4 CAK HAO1 HAO2 HAO3 CONECT CAJ 4 CAK CAP NAI HAJ CONECT CAP 3 CAJ OAR OAQ CONECT OAR 2 CAP HAR CONECT OAQ 1 CAP CONECT NAI 3 CAJ HAI H2 CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAJ 1 CAJ CONECT HAI 1 NAI CONECT HAR 1 OAR CONECT H2 1 NAI END HET 1ME 20 HETNAM 1ME (2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID FORMUL 1ME C5 H11 N1 O2 S1 RESIDUE 1MF 86 CONECT OAD 2 CBK H1 CONECT CBK 3 OAD OAB CBP CONECT OAB 1 CBK CONECT CBP 3 CBK CAU CAT CONECT CAU 3 CBP CAM H2 CONECT CAM 3 CAU CBM H3 CONECT CAT 3 CBP CAL H4 CONECT CAL 3 CAT CBM H5 CONECT CBM 3 CAM CAL CBG CONECT CBG 4 CBM NBU H6 H7 CONECT NBU 3 CBG CBD CBE CONECT CBD 4 NBU CBA H9 H10 CONECT CBA 4 CBD CAZ H11 H12 CONECT CAZ 4 CBA CBB H13 H14 CONECT CBB 4 CAZ CBJ H15 H16 CONECT CBJ 3 CBB OAC OAA CONECT OAC 1 CBJ CONECT OAA 2 CBJ H17 CONECT CBE 4 NBU CBC H18 H19 CONECT CBC 4 CBE CBS H20 H21 CONECT CBS 3 CBC CAP CBT CONECT CAP 3 CBS CAH H22 CONECT CAH 3 CAP CAI H23 CONECT CAI 3 CAH CAQ H24 CONECT CAQ 3 CAI CBT H25 CONECT CBT 3 CBS CAQ OBH CONECT OBH 2 CBT CBF CONECT CBF 4 OBH CBL H26 H27 CONECT CBL 3 CBF CAO CAN CONECT CAO 3 CBL CAW H28 CONECT CAW 3 CAO CBQ H29 CONECT CBQ 3 CAW CAV CBR CONECT CAV 3 CBQ CAN H30 CONECT CAN 3 CBL CAV H31 CONECT CBR 3 CBQ CAY CAX CONECT CAY 3 CBR CAS H32 CONECT CAS 3 CAY CBO H33 CONECT CBO 3 CAS CAR OBI CONECT CAR 3 CBO CAX H34 CONECT CAX 3 CBR CAR H35 CONECT OBI 2 CBO CBN CONECT CBN 3 OBI CAJ CAK CONECT CAJ 3 CBN CAF H36 CONECT CAF 3 CAJ CAE H37 CONECT CAE 3 CAF CAG H38 CONECT CAG 3 CAE CAK H39 CONECT CAK 3 CBN CAG H40 CONECT H1 1 OAD CONECT H2 1 CAU CONECT H3 1 CAM CONECT H4 1 CAT CONECT H5 1 CAL CONECT H6 1 CBG CONECT H7 1 CBG CONECT H9 1 CBD CONECT H10 1 CBD CONECT H11 1 CBA CONECT H12 1 CBA CONECT H13 1 CAZ CONECT H14 1 CAZ CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 OAA CONECT H18 1 CBE CONECT H19 1 CBE CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CAP CONECT H23 1 CAH CONECT H24 1 CAI CONECT H25 1 CAQ CONECT H26 1 CBF CONECT H27 1 CBF CONECT H28 1 CAO CONECT H29 1 CAW CONECT H30 1 CAV CONECT H31 1 CAN CONECT H32 1 CAY CONECT H33 1 CAS CONECT H34 1 CAR CONECT H35 1 CAX CONECT H36 1 CAJ CONECT H37 1 CAF CONECT H38 1 CAE CONECT H39 1 CAG CONECT H40 1 CAK END HET 1MF 86 HETNAM 1MF 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)met HETNAM 2 1MF hoxy]phenyl}ethyl)amino]methyl}benzoic acid FORMUL 1MF C40 H39 N1 O6 RESIDUE 1MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1MG 41 HETNAM 1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 1MG C11 H16 N5 O8 P1 RESIDUE 1MH 22 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA C6 H5 H6 CONECT C6 3 CB C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 H10 CONECT O1 2 C H11 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 O1 END HET 1MH 22 HETNAM 1MH 3-pyridin-3-yl-L-alanine FORMUL 1MH C8 H10 N2 O2 RESIDUE 1MJ 17 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 N03 H2 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 C09 CONECT C05 3 C01 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H4 CONECT C08 3 C07 C09 C10 CONECT C09 3 C04 C08 H5 CONECT C10 3 C08 O11 H7 CONECT O11 1 C10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N03 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H7 1 C10 END HET 1MJ 17 HETNAM 1MJ 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde FORMUL 1MJ C8 H6 N2 O1 RESIDUE 1MK 51 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 S1 N2 CONECT N1 3 C1 C5 OS1 CONECT C7 3 C8 C12 N2 CONECT S1 2 C6 OS1 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 F1 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 H8 CONECT C13 4 OS1 C14 C18 C19 CONECT C14 4 OS1 C13 C15 H201 CONECT C15 4 OS1 C14 C16 H211 CONECT C16 4 OS1 C15 C17 C20 CONECT C17 4 OS1 C16 C18 H221 CONECT N2 3 C6 C7 H12 CONECT C18 4 OS1 C13 C17 H231 CONECT C19 4 C13 H14 H15 H16 CONECT C20 4 C16 C21 C22 H17 CONECT C21 4 C20 H18 H19 H20 CONECT C22 4 C20 H21 H22 H23 CONECT F1 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H12 1 N2 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H201 1 C14 CONECT H211 1 C15 CONECT H221 1 C17 CONECT H231 1 C18 CONECT CL1 1 OS1 END HET 1MK 51 HETNAM 1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbo HETNAM 2 1MK thioamide)osmium(II) FORMUL 1MK C22 H23 Cl1 F1 N2 Os1 S1 RESIDUE 1ML 76 CONECT C01 3 C02 C06 C14 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O07 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N17 CONECT O07 2 C03 C08 CONECT C08 3 O07 C09 C13 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 N30 CONECT C12 3 C11 C13 H6 CONECT C13 3 C08 C12 H7 CONECT C14 3 C01 O15 O16 CONECT O15 2 C14 H8 CONECT O16 1 C14 CONECT N17 3 C06 C18 C21 CONECT C18 4 N17 C19 C20 H9 CONECT C19 4 C18 H10 H11 H12 CONECT C20 4 C18 H13 H14 H15 CONECT C21 3 N17 C23 O22 CONECT C23 4 C21 C24 C28 H16 CONECT O22 1 C21 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C25 C27 C29 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 4 C23 C27 H24 H25 CONECT C29 4 C26 H26 H27 H28 CONECT N30 3 C11 C31 H29 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C38 CONECT C34 3 C33 C35 H30 CONECT C35 3 C34 C36 H31 CONECT C36 3 C35 C37 O39 CONECT C37 3 C36 C38 H32 CONECT C38 3 C33 C37 H33 CONECT O39 2 C36 C40 CONECT C40 4 O39 H34 H35 H36 CONECT H1 1 C02 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 O15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 N30 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C37 CONECT H33 1 C38 CONECT H34 1 C40 CONECT H35 1 C40 CONECT H36 1 C40 END HET 1ML 76 HETNAM 1ML 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-met HETNAM 2 1ML hylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid FORMUL 1ML C32 H36 N2 O6 RESIDUE 1MM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1MM 41 HETSYN 1MM METSULFURON METHYL HETNAM 1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI HETNAM 2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1MM C14 H15 N5 O6 S1 RESIDUE 1MN 50 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 BR1 C4 CONECT BR1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 H6 H7 H8 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 BR2 C23 CONECT BR2 1 C22 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 END HET 1MN 50 HETNAM 1MN (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorp HETNAM 2 1MN holin-3-one FORMUL 1MN C24 H21 Br2 N1 O2 RESIDUE 1MO 50 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C4 CONECT CL1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 H6 H7 H8 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 END HET 1MO 50 HETNAM 1MO (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmor HETNAM 2 1MO pholin-3-one FORMUL 1MO C24 H21 Cl2 N1 O2 RESIDUE 1MQ 60 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C4 CONECT CL1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 C25 C26 H6 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H7 CONECT C11 4 C10 C12 H8 H9 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 F1 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H14 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H17 CONECT C24 3 C19 C23 H18 CONECT C25 3 C8 C27 H19 CONECT C26 3 C8 O3 O4 CONECT O3 1 C26 CONECT O4 2 C26 H20 CONECT C27 3 C25 C28 H21 CONECT C28 4 C27 H22 H23 H24 CONECT F1 1 C15 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 O4 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C28 END HET 1MQ 60 HETNAM 1MQ (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluo HETNAM 2 1MQ robenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid FORMUL 1MQ C28 H24 Cl2 F1 N1 O4 RESIDUE 1MR 17 CONECT CAA 4 NAG HAA1 HAA2 HAA3 CONECT NAG 3 CAA CAH HNAG CONECT CAH 3 NAG CAE CAF CONECT CAE 3 CAH CAC HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAH CAD HAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HNAG 1 NAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 1MR 17 HETNAM 1MR N-METHYLANILINE FORMUL 1MR C7 H9 N1 RESIDUE 1MS 34 CONECT O8 1 N7 CONECT N7 3 O8 O9 C1 CONECT O9 1 N7 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 S10 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 C14 HN13 CONECT C14 3 N13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C18 HN16 CONECT C18 3 N16 N17 N19 CONECT N17 2 C18 C23 CONECT C23 3 N17 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C22 C21 N19 CONECT C21 4 C20 H21 H21A H21B CONECT N19 2 C18 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 1MS 34 HETNAM 1MS N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesul HETNAM 2 1MS fonamide FORMUL 1MS C12 H11 N5 O5 S1 RESIDUE 1MT 63 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 F1 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C2 C5 C7 CONECT C7 4 C6 C8 C18 H4 CONECT C8 4 C7 C15 N4 H5 CONECT C9 4 C10 C18 N4 H6 CONECT C10 4 C9 C11 H7 H8 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H9 H10 H11 CONECT C13 4 C11 H12 H13 H14 CONECT C14 4 C11 H15 H16 H17 CONECT C15 3 C8 O1 N1 CONECT O1 1 C15 CONECT N1 3 C15 C17 H18 CONECT C17 4 N1 C16 H19 H20 CONECT C18 4 C7 C9 C19 C25 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 N2 CONECT N2 3 C24 C25 H24 CONECT C25 3 C18 N2 O2 CONECT O2 1 C25 CONECT F1 1 C2 CONECT C16 4 C17 N3 H25 H26 CONECT N3 3 C16 H27 H28 CONECT N4 3 C8 C9 H30 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 N1 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H24 1 N2 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 N3 CONECT H28 1 N3 CONECT H30 1 N4 END HET 1MT 63 HETNAM 1MT (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro HETNAM 2 1MT -2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihy HETNAM 3 1MT drospiro[indole-3,3'-pyrrolidine]-5'-carboxamide FORMUL 1MT C25 H29 Cl2 F1 N4 O2 RESIDUE 1MY 53 CONECT C20 3 C19 C10 H1 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C10 H4 CONECT C10 3 C20 C16 C6 CONECT C6 4 C10 O1 C5 H5 CONECT O1 2 C6 C7 CONECT C7 4 O1 C21 C8 H6 CONECT C21 4 C7 C22 H7 H8 CONECT C22 3 C21 O5 O4 CONECT O5 2 C22 H9 CONECT O4 1 C22 CONECT C8 3 C7 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C1 C5 CONECT C1 4 N1 C3 C2 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 4 C3 H13 H14 H15 CONECT C2 4 C1 O3 H16 H17 CONECT O3 2 C2 H18 CONECT C5 4 C6 N1 C9 H19 CONECT C9 3 C5 C11 C15 CONECT C11 3 C9 C12 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H22 CONECT C15 3 C9 C14 H23 CONECT H1 1 C20 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 O5 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 O3 CONECT H19 1 C5 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C15 END HET 1MY 53 HETNAM 1MY {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2 HETNAM 2 1MY S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid FORMUL 1MY C22 H23 Cl2 N1 O5 RESIDUE 1MZ 13 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 END HET 1MZ 13 HETNAM 1MZ 1-METHYLIMIDAZOLE FORMUL 1MZ C4 H7 N2 1+ RESIDUE 1N0 40 CONECT O20 1 C15 CONECT C15 3 O20 C16 N14 CONECT C16 4 C15 C17 H1 H17 CONECT C17 4 C16 C18 H2 H18 CONECT C18 3 C17 O19 N14 CONECT O19 1 C18 CONECT N14 3 C15 C18 C13 CONECT C13 4 N14 C12 H3 H4 CONECT C12 4 C13 C11 H5 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 4 C9 N4 H13 H14 CONECT N4 3 C8 C3 C5 CONECT C3 3 N4 O7 C2 CONECT O7 1 C3 CONECT C2 4 C3 C1 H15 H19 CONECT C5 3 N4 O6 C1 CONECT O6 1 C5 CONECT C1 4 C2 C5 H16 H20 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C2 CONECT H20 1 C1 END HET 1N0 40 HETSYN 1N0 bis(maleimido)hexane, bound form HETNAM 1N0 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione FORMUL 1N0 C14 H20 N2 O4 RESIDUE 1N1 59 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 N2 O CONECT N6 3 C20 C17 C18 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C12 N N4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 N5 CONECT C14 3 C15 N3 N4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N5 C17 H161 H162 CONECT C19 4 N5 C18 H191 H192 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 C20 O1 H211 H212 CONECT N 3 C11 C HN CONECT C 3 N N1 S CONECT N1 2 C1 C CONECT S 2 C2 C CONECT N2 3 C3 C4 HN2 CONECT C4 3 C9 N2 C5 CONECT C5 3 C4 C6 CL CONECT C6 3 C7 C5 H6 CONECT CL 1 C5 CONECT O 1 C3 CONECT N3 2 C13 C14 CONECT N4 2 C11 C14 CONECT N5 3 C13 C16 C19 CONECT C17 4 N6 C16 H171 H172 CONECT C18 4 N6 C19 H181 H182 CONECT O1 2 C21 HO1 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN 1 N CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO1 1 O1 END HET 1N1 59 HETSYN 1N1 Dasatinib HETNAM 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI HETNAM 2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL HETNAM 3 1N1 E-5-CARBOXAMIDE FORMUL 1N1 C22 H26 Cl1 N7 O2 S1 RESIDUE 1N3 55 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 H7 CONECT C9 3 C6 N10 N13 CONECT N10 3 C9 C11 H8 CONECT C11 3 N10 C12 N17 CONECT C12 3 C11 N13 C14 CONECT N13 2 C9 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 N17 H10 CONECT N17 2 C11 C16 CONECT BR1 1 C15 CONECT N19 3 C14 C20 H11 CONECT C20 4 N19 C21 H12 H13 CONECT C21 4 C20 C22 H14 H15 CONECT C22 4 C21 N23 H16 H17 CONECT N23 3 C22 C24 H18 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 C28 C29 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C26 C27 H21 H22 CONECT C29 4 C26 N30 H23 H24 CONECT N30 3 C29 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N10 CONECT H10 1 C16 CONECT H11 1 N19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 N23 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 N30 CONECT H26 1 N30 END HET 1N3 55 HETNAM 1N3 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-i HETNAM 2 1N3 midazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarb HETNAM 3 1N3 oxamide FORMUL 1N3 C21 H25 Br1 N6 O2 RESIDUE 1N4 27 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAH H4 H5 CONECT CAH 4 CAG CAK H6 H7 CONECT CAK 3 CAH CAF CAL CONECT CAF 3 CAK NAI H8 CONECT NAI 2 CAF NAN CONECT NAN 3 NAI OAE CAL CONECT OAE 2 NAN H9 CONECT CAL 3 CAK NAN CA CONECT CA 4 CAL C N H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT N 3 CA H12 H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 OAE CONECT H10 1 CA CONECT H11 1 O CONECT H12 1 N CONECT H13 1 N END HET 1N4 27 HETNAM 1N4 (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic HETNAM 2 1N4 acid FORMUL 1N4 C8 H13 N3 O3 RESIDUE 1N5 26 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H3 H3A CONECT O4 2 C4 HO4 CONECT C7 4 C6 O7 H7 H7A CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT O2 2 C2 HO2 CONECT O7 2 C7 HO7 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO7 1 O7 CONECT HO1A 1 O1A END HET 1N5 26 HETNAM 1N5 (2R,4S)-2,4,7-trihydroxyheptanoic acid FORMUL 1N5 C7 H14 O5 RESIDUE 1N6 51 CONECT FAC 1 CBD CONECT CBD 4 FAC FAD FAE CAV CONECT FAD 1 CBD CONECT FAE 1 CBD CONECT CAV 3 CBD CAK CAI CONECT CAK 3 CAV CAU H1 CONECT CAI 3 CAV CAF H2 CONECT CAF 3 CAI CAH H3 CONECT CAH 3 CAF CAU H4 CONECT CAU 3 CAK CAH NAR CONECT NAR 3 CAU C6 H5 CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAY C4 CONECT CAY 3 C5 OAB NAT CONECT OAB 1 CAY CONECT NAT 3 CAY CAG H23 CONECT CAG 3 NAT CAJ H6 CONECT CAJ 3 CAG C4 H7 CONECT C4 3 C5 CAJ N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAS CONECT NAS 3 C2 CBC H9 CONECT CBC 4 NAS CAN CAO H10 CONECT CAN 4 CBC CAL H11 H12 CONECT CAL 4 CAN CBB H13 H14 CONECT CBB 4 CAL NAA CAM H15 CONECT NAA 3 CBB H16 H17 CONECT CAM 4 CBB CAO H19 H20 CONECT CAO 4 CBC CAM H21 H22 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 NAR CONECT H6 1 CAG CONECT H7 1 CAJ CONECT H9 1 NAS CONECT H10 1 CBC CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CBB CONECT H16 1 NAA CONECT H17 1 NAA CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 NAT END HET 1N6 51 HETNAM 1N6 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluorometh HETNAM 2 1N6 yl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one FORMUL 1N6 C20 H21 F3 N6 O1 RESIDUE 1N7 102 CONECT C1 4 C2 C12 H1 H2 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C5 C8 C20 H11 CONECT C10 4 C5 H12 H13 H14 CONECT C11 4 C2 H15 H16 H17 CONECT C12 4 C1 C13 H18 H19 CONECT C13 4 C12 C14 O2 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C2 C14 C16 H23 CONECT C16 4 C15 C17 H24 H25 CONECT C17 4 C16 C18 O3 H26 CONECT C18 4 C6 C17 C19 H27 CONECT C19 4 C2 C3 C18 H28 CONECT C20 4 C9 C21 C22 H29 CONECT C21 4 C20 H30 H31 H32 CONECT C22 4 C20 C23 H33 H34 CONECT C23 4 C22 C24 H35 H36 CONECT C24 3 C23 N1 O1 CONECT N1 3 C24 H41 C25 CONECT O1 1 C24 CONECT O2 2 C13 H43 CONECT O3 2 C17 H44 CONECT O4 2 C4 H45 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H41 1 N1 CONECT H43 1 O2 CONECT H44 1 O3 CONECT H45 1 O4 CONECT C25 4 N1 C26 H37 H38 CONECT C26 4 C25 C27 H39 H40 CONECT C27 4 C26 N2 H42 H46 CONECT N2 4 C27 C28 C29 C30 CONECT C28 4 N2 C31 H47 H48 CONECT C29 4 N2 H49 H50 H51 CONECT C30 4 N2 H52 H53 H54 CONECT C31 4 C28 C32 O5 H55 CONECT C32 4 C31 S1 H56 H57 CONECT O5 2 C31 H58 CONECT S1 4 C32 O7 O8 O6 CONECT O7 1 S1 CONECT O8 2 S1 H59 CONECT O6 1 S1 CONECT H37 1 C25 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H42 1 C27 CONECT H46 1 C27 CONECT H47 1 C28 CONECT H48 1 C28 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C29 CONECT H52 1 C30 CONECT H53 1 C30 CONECT H54 1 C30 CONECT H55 1 C31 CONECT H56 1 C32 CONECT H57 1 C32 CONECT H58 1 O5 CONECT H59 1 O8 END HET 1N7 102 HETSYN 1N7 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7bet HETSYN 2 1N7 a,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}pr HETSYN 3 1N7 opyl)propan-1-aminium HETNAM 1N7 CHAPSO FORMUL 1N7 C32 H59 N2 O8 S1 1+ RESIDUE 1N8 72 CONECT C22 3 C23 C24 H22 CONECT C23 3 C22 C11 H23 CONECT C11 3 C23 C14 C12 CONECT C14 3 C11 N3 O1 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C20 C16 CONECT C20 3 C15 C19 N4 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C21 4 C17 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT O1 1 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C24 C8 CONECT C24 3 C22 C13 C25 CONECT C25 4 C24 H251 H252 H253 CONECT N4 3 C20 C26 HN4 CONECT C26 3 N4 C27 O2 CONECT C27 4 C26 N6 H271 H272 CONECT N6 3 C27 C28 C29 CONECT C28 4 N6 C30 H281 H282 CONECT C29 4 N6 C5 H291 H292 CONECT C30 4 C28 H301 H302 H303 CONECT C5 4 C29 H51 H52 H53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 C10 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N2 CONECT C7 3 C3 C8 H7 CONECT C8 3 C13 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 H10 CONECT N2 3 C6 C1 HN2 CONECT C1 4 N2 H11 H12A H13 CONECT O2 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN4 1 N4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 END HET 1N8 72 HETSYN 1N8 AMINOQUINAZOLINE 36 HETNAM 1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN HETNAM 2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID HETNAM 3 1N8 E FORMUL 1N8 C30 H31 F3 N6 O2 RESIDUE 1N9 96 CONECT C13 3 N1 N3 N4 CONECT N1 2 C13 C19 CONECT C19 3 N1 C20 N6 CONECT C20 3 C19 C5 H20 CONECT C5 3 C20 N3 H5 CONECT N3 2 C13 C5 CONECT N4 3 C13 C9 HN4 CONECT C9 3 N4 C18 C24 CONECT N6 3 C19 C10 C12 CONECT C10 3 N6 C11 C14 CONECT C11 3 C10 C17 O4 CONECT C12 3 N6 O1 O2 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C11 C16 H17 CONECT C18 3 C9 C21 H18 CONECT C21 3 C18 C22 O7 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 3 C9 C23 H24 CONECT O1 2 C12 C25 CONECT C25 3 O1 C26 C30 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C26 H321 H322 H323 CONECT O6 2 C23 C33 CONECT C33 4 O6 H331 H332 H333 CONECT O2 1 C12 CONECT O3 2 C16 C37 CONECT O4 2 C11 C36 CONECT C36 4 O4 H361 H362 H363 CONECT C37 4 O3 H371 H372 H373 CONECT O5 2 C22 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C35 H81 H82 CONECT C35 4 C8 N5 H351 H352 CONECT O7 2 C21 C34 CONECT C34 4 O7 H341 H342 H343 CONECT C1 4 N2 C6 H11 H12 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C35 C4 C6 CONECT C6 4 C1 N5 H61 H62 CONECT C2 4 N2 H21 H22 H23 CONECT H20 1 C20 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET 1N9 96 HETNAM 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER HETNAM 2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET HETNAM 3 1N9 HOXYPHENYL)CARBAMATE FORMUL 1N9 C37 H46 N6 O7 RESIDUE 1NA 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT CM 4 O1 HM1 HM2 HM3 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 1NA 33 HETSYN 1NA 1NA HETNAM 1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE FORMUL 1NA C9 H17 N1 O6 RESIDUE 1NB 28 CONECT C7 4 C8 C27 C30 H7 CONECT C8 4 C7 C9 C29 H8 CONECT C9 4 C8 C26 H91 H92 CONECT C17 3 C27 C19 H17 CONECT O5 1 C30 CONECT O4 2 C29 HO4 CONECT C26 4 C9 C28 H261 H262 CONECT C29 4 C8 O4 C28 H29 CONECT C27 4 C7 C17 H271 H272 CONECT C28 4 C26 C29 H281 H282 CONECT C19 3 C17 H191 H192 CONECT C30 3 C7 O5 H30 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H30 1 C30 END HET 1NB 28 HETSYN 1NB GR143783 HETNAM 1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL FORMUL 1NB C10 H16 O2 RESIDUE 1ND 46 CONECT O 1 C15 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 2 C2 N2 CONECT C2 3 C1 N1 C8 CONECT F2 1 C1 CONECT N2 3 N1 C3 C9 CONECT C3 3 N2 C4 C8 CONECT F3 1 C1 CONECT N3 3 C15 C16 C19 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C2 C3 C7 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O N3 C12 CONECT C16 4 N3 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 N3 C18 H19 H19A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET 1ND 46 HETNAM 1ND 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL HETNAM 2 1ND )-4,5,6,7-TETRAHYDRO-1H-INDAZOLE FORMUL 1ND C19 H20 F3 N3 O1 RESIDUE 1NE 42 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N12 3 C9 N13 C20 CONECT N13 2 N12 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 C20 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 N12 C15 C19 CONECT C21 4 C14 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1NE 42 HETNAM 1NE N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO- HETNAM 2 1NE 1H-INDAZOL-1-YL]BENZAMIDE FORMUL 1NE C17 H18 F3 N3 O1 RESIDUE 1NF 46 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT F2 1 C19 CONECT N2 3 C3 N3 C18 CONECT C3 3 C2 N2 C4 CONECT F3 1 C19 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H4 CONECT F4 1 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 N1 C6 H7 H7A CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 N1 O1 C10 CONECT C12 3 N3 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 N2 C13 C17 CONECT C19 4 F2 F3 F4 C12 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 1NF 46 HETNAM 1NF N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO- HETNAM 2 1NF 1H-INDAZOL-1-YL]BENZAMIDE FORMUL 1NF C19 H19 F4 N3 O1 RESIDUE 1NG 49 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C13 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C5 C8 C12 CONECT C14 3 N7 C15 C27 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C26 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N21 C24 H25 H25A CONECT C26 3 C17 C27 H26 CONECT C27 3 C14 C26 H27 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 1NG 49 HETNAM 1NG 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUO HETNAM 2 1NG ROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE FORMUL 1NG C20 H22 F3 N3 O1 RESIDUE 1NH 65 CONECT C4 4 C1 H41 H42 H43 CONECT C1 3 C4 C3 C2 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 O8 H91 H92 CONECT O8 2 C9 C11 CONECT C11 4 O8 C17 H111 H112 CONECT C17 3 C11 C18 C16 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C16 3 C17 C14 H16 CONECT C15 3 C14 O9 C19 CONECT O9 1 C15 CONECT C19 3 C15 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C2 3 C1 C10 H2 CONECT C10 4 C2 O3 H101 H102 CONECT O3 2 C10 P2 CONECT P2 4 O3 O7 O1 O2 CONECT O7 1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 P2 P1 CONECT P1 4 O2 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 xxCONECT HO1 1 O1 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 END HET 1NH 65 HETNAM 1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D HETNAM 2 1NH IENYL TRIHYDROGEN DIPHOSPHATE FORMUL 1NH C24 H30 O9 P2 RESIDUE 1NI 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN3 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN' CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN3 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN' 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET 1NI 116 HETSYN 1NI LP-130 HETNAM 1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3 HETNAM 2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID HETNAM 3 1NI [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP HETNAM 4 1NI YL]-AMIDE FORMUL 1NI C45 H58 N6 O7 RESIDUE 1NJ 70 CONECT O1 1 C2 CONECT C2 3 O1 N3 C21 CONECT N3 3 C2 C5 H1 CONECT C5 3 N3 C6 C19 CONECT C6 3 C5 C8 H2 CONECT C8 3 C6 C10 H3 CONECT C10 3 C8 C11 C17 CONECT C11 3 C10 N12 N15 CONECT N12 3 C11 H4 H5 CONECT N15 2 C11 H6 CONECT C17 3 C10 C19 H7 CONECT C19 3 C5 C17 H8 CONECT C21 3 C2 N22 C33 CONECT N22 2 C21 C23 CONECT C23 3 N22 O24 C29 CONECT O24 2 C23 C25 CONECT C25 4 O24 H9 H10 H11 CONECT C29 3 C23 C31 H12 CONECT C31 3 C29 C33 H13 CONECT C33 3 C21 C31 C34 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C37 H14 CONECT C37 3 C35 C46 H15 CONECT C39 3 C34 C40 C44 CONECT C40 3 C39 O41 O43 CONECT O41 1 C40 CONECT O43 2 C40 H16 CONECT C44 3 C39 C46 H17 CONECT C46 3 C37 C44 C47 CONECT C47 3 C46 O48 N49 CONECT O48 1 C47 CONECT N49 3 C47 C51 H18 CONECT C51 4 N49 C53 C58 H19 CONECT C53 4 C51 O56 H20 H21 CONECT O56 2 C53 H22 CONECT C58 4 C51 C59 C63 C67 CONECT C59 4 C58 H23 H24 H25 CONECT C63 4 C58 H26 H27 H28 CONECT C67 4 C58 H29 H30 H31 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 N12 CONECT H5 1 N12 CONECT H6 1 N15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C29 CONECT H13 1 C31 CONECT H14 1 C35 CONECT H15 1 C37 CONECT H16 1 O43 CONECT H17 1 C44 CONECT H18 1 N49 CONECT H19 1 C51 CONECT H20 1 C53 CONECT H21 1 C53 CONECT H22 1 O56 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C59 CONECT H26 1 C63 CONECT H27 1 C63 CONECT H28 1 C63 CONECT H29 1 C67 CONECT H30 1 C67 CONECT H31 1 C67 END HET 1NJ 70 HETNAM 1NJ 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridi HETNAM 2 1NJ n-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carba HETNAM 3 1NJ moyl}benzoic acid FORMUL 1NJ C28 H31 N5 O6 RESIDUE 1NK 72 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 4 C2 C6 N8 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 H13 CONECT N8 3 C5 C9 H14 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H17 CONECT C17 3 C15 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 N24 O40 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H21 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 C38 CONECT C33 3 C32 C34 C35 CONECT C34 3 C29 C33 H24 CONECT C35 3 C33 C36 H25 CONECT C36 3 C35 N37 H26 CONECT N37 2 C36 C38 CONECT C38 3 C32 N37 N39 CONECT N39 3 C38 H27 H28 CONECT O40 2 C23 C41 CONECT C41 4 O40 H29 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O7 CONECT H14 1 N8 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 O18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 N39 CONECT H28 1 N39 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C41 END HET 1NK 72 HETNAM 1NK 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyri HETNAM 2 1NK din-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]car HETNAM 3 1NK bamoyl}benzoic acid FORMUL 1NK C30 H31 N5 O6 RESIDUE 1NL 69 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 4 C2 C6 N8 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 H13 CONECT N8 3 C5 C9 H14 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H17 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H18 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 N24 O38 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H21 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 H24 CONECT C33 3 C32 C34 C35 CONECT C34 3 C29 C33 H25 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H26 H27 CONECT O38 2 C23 C39 CONECT C39 4 O38 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O7 CONECT H14 1 N8 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 O19 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C34 CONECT H26 1 N37 CONECT H27 1 N37 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 END HET 1NL 69 HETNAM 1NL 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3- HETNAM 2 1NL yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl HETNAM 3 1NL }benzoic acid FORMUL 1NL C28 H30 N4 O7 RESIDUE 1NO 48 CONECT FAN 1 CAM CONECT CAM 4 FAN CAL H1 H2 CONECT CAL 4 CAM OAK H3 H4 CONECT OAK 2 CAL CAV CONECT CAV 3 OAK CAU CAW CONECT CAU 3 CAV CAT H5 CONECT CAW 3 CAV OAX CBB CONECT OAX 2 CAW CAY CONECT CAY 4 OAX H6 H7 H8 CONECT CBB 3 CAW CBA H9 CONECT CBA 3 CBB CAT H10 CONECT CAT 3 CAU CBA CAS CONECT CAS 3 CAT NAR SAZ CONECT NAR 2 CAS CAQ CONECT SAZ 2 CAS CAP CONECT CAP 3 SAZ CAO CAQ CONECT CAO 4 CAP H11 H12 H13 CONECT CAQ 3 NAR CAP CAJ CONECT CAJ 4 CAQ SAI H14 H15 CONECT SAI 2 CAJ C2 CONECT C2 3 SAI N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAF C5 CONECT NAF 3 C4 H16 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 N1 C5 NAA CONECT NAA 3 C6 H19 H20 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAU CONECT H6 1 CAY CONECT H7 1 CAY CONECT H8 1 CAY CONECT H9 1 CBB CONECT H10 1 CBA CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 NAF CONECT H17 1 NAF CONECT H18 1 C5 CONECT H19 1 NAA CONECT H20 1 NAA END HET 1NO 48 HETNAM 1NO 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1, HETNAM 2 1NO 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NO C18 H20 F1 N5 O2 S2 RESIDUE 1NP 19 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C8A C2 CONECT C8A 3 C1 C8 C4A CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C8A C4 C5 CONECT C5 3 C4A C6 H5 CONECT C6 3 C7 C5 H6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1NP 19 HETSYN 1NP naphthalen-1-ol HETNAM 1NP 1-NAPHTHOL FORMUL 1NP C10 H8 O1 RESIDUE 1NQ 59 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA NAS H4 H5 CONECT NAS 3 CAJ CAX H6 CONECT CAX 3 NAS OAD CAZ CONECT OAD 1 CAX CONECT CAZ 3 CAX SAU CAG CONECT SAU 2 CAZ CBA CONECT CAG 3 CAZ CAH H7 CONECT CAH 3 CAG CBA H8 CONECT CBA 3 SAU CAH CAY CONECT CAY 3 CBA OAE NAT CONECT OAE 1 CAY CONECT NAT 3 CAY CAK H9 CONECT CAK 4 NAT CAL H10 H11 CONECT CAL 4 CAK CBF H12 H13 CONECT CBF 4 CAL CAN CAM H14 CONECT CAN 4 CBF CAP H15 H16 CONECT CAP 4 CAN NBG H17 H18 CONECT CAM 4 CBF CAO H19 H20 CONECT CAO 4 CAM NBG H21 H22 CONECT NBG 3 CAP CAO C6 CONECT C6 3 NBG N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H23 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAI C5 CONECT CAI 3 C4 CBB H24 CONECT C5 3 C6 C4 SAV CONECT SAV 2 C5 CBB CONECT CBB 3 CAI SAV CAW CONECT CAW 3 CBB OAC NAB CONECT OAC 1 CAW CONECT NAB 3 CAW H25 H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 NAS CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 NAT CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CBF CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAP CONECT H18 1 CAP CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 C2 CONECT H24 1 CAI CONECT H25 1 NAB CONECT H26 1 NAB END HET 1NQ 59 HETNAM 1NQ N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperid HETNAM 2 1NQ in-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide FORMUL 1NQ C22 H26 N6 O3 S2 RESIDUE 1NR 54 CONECT CAY 4 CAX H1 H2 H3 CONECT CAX 4 CAY CAZ CBA CAA CONECT CAZ 4 CAX H4 H5 H6 CONECT CBA 4 CAX H7 H8 H9 CONECT CAA 3 CAX OAC NAB CONECT OAC 1 CAA CONECT NAB 3 CAA CAD H10 CONECT CAD 4 NAB CAE H11 H12 CONECT CAE 4 CAD CAF H13 H14 CONECT CAF 4 CAE CAK CAG H15 CONECT CAK 4 CAF CAJ H16 H17 CONECT CAJ 4 CAK NAI H18 H19 CONECT CAG 4 CAF CAH H20 H21 CONECT CAH 4 CAG NAI H22 H23 CONECT NAI 3 CAJ CAH C6 CONECT C6 3 NAI N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H24 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAR C5 CONECT CAR 3 C4 CAS H25 CONECT C5 3 C6 C4 SAT CONECT SAT 2 C5 CAS CONECT CAS 3 CAR SAT CAU CONECT CAU 3 CAS OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU H27 H28 CONECT H1 1 CAY CONECT H2 1 CAY CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 CAZ CONECT H6 1 CAZ CONECT H7 1 CBA CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 NAB CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAF CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAG CONECT H21 1 CAG CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 C2 CONECT H25 1 CAR CONECT H27 1 NAW CONECT H28 1 NAW END HET 1NR 54 HETNAM 1NR 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1 HETNAM 2 1NR -yl)thieno[3,2-d]pyrimidine-6-carboxamide FORMUL 1NR C19 H27 N5 O2 S1 RESIDUE 1NS 46 CONECT C01 4 S02 H1 H2 H3 CONECT S02 4 C01 N03 O24 O25 CONECT N03 3 S02 C04 H4 CONECT C04 4 N03 C05 H5 H6 CONECT C05 4 C04 C06 H7 H8 CONECT C06 4 C05 C07 C23 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 4 C07 N09 H12 H13 CONECT N09 3 C08 C10 C22 CONECT C10 3 N09 C11 N21 CONECT C11 3 C10 C12 S18 CONECT C12 3 C11 C13 N19 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 S18 CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 H15 H16 CONECT O17 1 C15 CONECT S18 2 C11 C14 CONECT N19 2 C12 C20 CONECT C20 3 N19 N21 H17 CONECT N21 2 C10 C20 CONECT C22 4 N09 C23 H18 H19 CONECT C23 4 C06 C22 H20 H21 CONECT O24 1 S02 CONECT O25 1 S02 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C13 CONECT H15 1 N16 CONECT H16 1 N16 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 END HET 1NS 46 HETNAM 1NS 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thi HETNAM 2 1NS eno[3,2-d]pyrimidine-6-carboxamide FORMUL 1NS C15 H21 N5 O3 S2 RESIDUE 1NT 43 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O2 CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O2 2 P C2 CONECT C2 4 O2 C1 O3 CI3 CONECT C1 3 C2 O1 O2' CONECT O1 2 C1 HO1 CONECT O2' 1 C1 CONECT O3 2 C2 HO3 CONECT CI3 4 C2 CA1 HI31 HI32 CONECT CA1 4 CI3 OA1 CA2 HA1 CONECT OA1 2 CA1 HOA1 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 HOA2 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 HOA3 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 HOA4 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP3 OP1 OP2 CONECT OP3 2 PA HOP3 CONECT OP1 2 PA HOP1 CONECT OP2 1 PA xxCONECT HO2P 1 O2P xxCONECT HO1P 1 O1P CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HA1 1 CA1 CONECT HOA1 1 OA1 CONECT HA2 1 CA2 CONECT HOA2 1 OA2 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HOA4 1 OA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 END HET 1NT 43 HETNAM 1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO HETNAM 2 1NT NOOXY)OCTANOIC ACID FORMUL 1NT C8 H18 O15 P2 RESIDUE 1NU 44 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1NU 44 HETNAM 1NU 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy HETNAM 2 1NU ]quinazolin-4(1H)-one FORMUL 1NU C22 H12 F6 N2 O2 RESIDUE 1NV 48 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 H12 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 N35 CONECT H13 1 N35 END HET 1NV 48 HETNAM 1NV 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol HETNAM 2 1NV in-6-yl]oxy}-2-(trifluoromethyl)benzamide FORMUL 1NV C23 H13 F6 N3 O3 RESIDUE 1NW 57 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C36 H12 CONECT C36 3 N35 C37 C41 CONECT C37 3 C36 N38 H13 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H14 CONECT C40 3 C39 C41 H15 CONECT C41 3 C36 C40 H16 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 N35 CONECT H13 1 C37 CONECT H14 1 C39 CONECT H15 1 C40 CONECT H16 1 C41 END HET 1NW 57 HETNAM 1NW 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol HETNAM 2 1NW in-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzam HETNAM 3 1NW ide FORMUL 1NW C28 H16 F6 N4 O3 RESIDUE 1NX 56 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N4 C31 H2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C15 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 C15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 O16 CONECT N14 2 C13 C15 CONECT C15 3 C7 C10 N14 CONECT O16 2 C13 C17 CONECT C17 3 O16 C18 C30 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N22 C26 H20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 H241 H242 H243 CONECT O25 1 C23 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C19 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C17 C29 H30 CONECT C31 4 C2 C32 C33 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C31 C32 H331 H332 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H4 1 N4 CONECT H31 1 C31 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 1NX 56 HETNAM 1NX 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[ HETNAM 2 1NX (1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-ca HETNAM 3 1NX rboxamide FORMUL 1NX C23 H25 N5 O3 RESIDUE 1NZ 55 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 2 C33 C37 CONECT N35 2 C33 C36 CONECT C36 3 N35 C37 N41 CONECT C37 3 O34 C36 C38 CONECT C38 3 C37 C39 H12 CONECT C39 3 C38 C40 H13 CONECT C40 3 C39 N41 H14 CONECT N41 2 C36 C40 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C38 CONECT H13 1 C39 CONECT H14 1 C40 END HET 1NZ 55 HETNAM 1NZ 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluorometh HETNAM 2 1NZ yl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-o HETNAM 3 1NZ ne FORMUL 1NZ C28 H14 F6 N4 O3 RESIDUE 1O0 53 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 C34 N35 CONECT C34 3 C33 C38 H12 CONECT N35 2 C33 C36 CONECT C36 3 N35 C37 H13 CONECT C37 3 C36 C38 H14 CONECT C38 3 C34 C37 H15 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C34 CONECT H13 1 C36 CONECT H14 1 C37 CONECT H15 1 C38 END HET 1O0 53 HETNAM 1O0 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4, HETNAM 2 1O0 6-trifluorobenzyl)quinazolin-4(1H)-one FORMUL 1O0 C27 H15 F6 N3 O2 RESIDUE 1O1 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H9 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT C27 3 C24 O29 O30 CONECT C28 4 C3 H14 H15 H16 CONECT O29 2 C27 H17 CONECT O30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 O19 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 O29 END HET 1O1 47 HETNAM 1O1 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino HETNAM 2 1O1 }benzoic acid FORMUL 1O1 C21 H17 N1 O7 S1 RESIDUE 1O2 133 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAL CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 4 O1 CAM HAL HALA CONECT CAM 4 CAL OAN CBF HAM CONECT OAN 2 CAM CAO CONECT CAO 3 OAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 4 CAO CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD HBE HBEA HBEB CONECT CBF 4 CAM OBG HBF HBFA CONECT OBG 2 CBF CBH CONECT CBH 3 OBG OBI CBJ CONECT OBI 1 CBH CONECT CBJ 4 CBH CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBZ HBX HBXA CONECT CBZ 4 CBX CCA HBZ HBZA CONECT CCA 4 CBZ HCA HCAA HCAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA END HET 1O2 133 HETSYN 1O2 1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-g HETSYN 2 1O2 lycerol HETNAM 1O2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy HETNAM 2 1O2 )propyl (9Z)-octadec-9-enoate FORMUL 1O2 C43 H80 O10 RESIDUE 1O3 41 CONECT C1 3 C2 C6 F27 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 BR1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H6 CONECT C16 3 C11 C15 H7 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H8 CONECT O19 1 C17 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT F27 1 C1 CONECT BR1 1 C3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 N10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 O18 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C26 END HET 1O3 41 HETNAM 1O3 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybe HETNAM 2 1O3 nzoic acid FORMUL 1O3 C19 H13 Br1 F1 N1 O5 S1 RESIDUE 1O5 50 CONECT O3 1 S CONECT S 4 O3 O2 N3 C12 CONECT O2 1 S CONECT N3 3 S H1 H2 CONECT C12 3 S C11 C13 CONECT C11 3 C12 C10 H3 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H4 H5 H6 CONECT C15 3 C13 C16 H7 CONECT C16 3 C15 C10 H8 CONECT C10 3 C11 C16 C7 CONECT C7 3 C10 N2 C8 CONECT N2 2 C7 N1 CONECT N1 3 N2 C6 H9 CONECT C8 3 C7 C9 C6 CONECT C9 3 C8 C3 H10 CONECT C3 3 C9 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H11 H12 CONECT C1 4 C2 H13 H14 H15 CONECT C6 3 N1 C8 C5 CONECT C5 3 C6 C4 H16 CONECT C4 3 C3 C5 C17 CONECT C17 3 C4 C20 C18 CONECT C20 3 C17 N5 H17 CONECT N5 2 C20 N4 CONECT N4 3 N5 C19 C18 CONECT C19 4 N4 H18 H19 H20 CONECT C18 3 C17 N4 H21 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H10 1 C9 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C5 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C18 CONECT H9 1 N1 END HET 1O5 50 HETNAM 1O5 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-y HETNAM 2 1O5 l]-2-methylbenzenesulfonamide FORMUL 1O5 C20 H21 N5 O3 S1 RESIDUE 1O6 58 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C28 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 C7 H10 CONECT C7 3 C6 O8 N10 CONECT O8 1 C7 CONECT C9 4 N10 C29 C30 H11 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H15 CONECT O19 1 C17 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 H20 CONECT C28 4 C3 H21 H22 H23 CONECT C29 4 C9 H24 H25 H26 CONECT C30 4 C9 H27 H28 H29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 O18 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 END HET 1O6 58 HETNAM 1O6 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami HETNAM 2 1O6 no}-5-phenoxybenzoic acid FORMUL 1O6 C24 H29 N1 O4 RESIDUE 1O8 44 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C5 H5 H6 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C6 H10 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H12 H13 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H18 H19 H20 CONECT C14 3 C13 C15 H21 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H22 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C8 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C14 CONECT H22 1 O2 END HET 1O8 44 HETNAM 1O8 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3 HETNAM 2 1O8 ,7-dimethylocta-2,4,6-trienoic acid FORMUL 1O8 C20 H22 O2 RESIDUE 1OA 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F26 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 N12 H6 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C18 CONECT C14 3 C10 N13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C20 CONECT C17 3 C16 C18 H7 CONECT C18 3 N13 C17 O19 CONECT O19 2 C18 H8 CONECT C20 4 C16 C21 C25 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C21 N23 H12 H13 CONECT N23 3 C22 C24 H14 CONECT C24 4 N23 C25 H16 H17 CONECT C25 4 C20 C24 H18 H19 CONECT F26 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N7 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 N23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H8 1 O19 END HET 1OA 44 HETNAM 1OA N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo HETNAM 2 1OA [1,5-a]pyrimidine-3-carboxamide FORMUL 1OA C18 H18 F1 N5 O2 RESIDUE 1OB 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H5 H6 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H7 CONECT C10 3 C9 N11 O27 CONECT N11 3 C10 C12 N16 CONECT C12 3 N11 N13 C14 CONECT N13 2 C8 C12 CONECT C14 3 C12 C15 C17 CONECT C15 3 C14 N16 H9 CONECT N16 2 N11 C15 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H10 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 F26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C20 C24 H14 CONECT F26 1 C23 CONECT O27 2 C10 H8 CONECT C28 2 C3 N29 CONECT N29 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H9 1 C15 CONECT H10 1 N19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H8 1 O27 END HET 1OB 43 HETNAM 1OB 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[ HETNAM 2 1OB 1,5-a]pyrimidine-3-carboxamide FORMUL 1OB C21 H14 F1 N5 O2 RESIDUE 1OC 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F38 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C16 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N17 CONECT C11 3 C10 N12 H6 CONECT N12 3 C11 C14 H7 CONECT C14 3 C9 N12 N15 CONECT N15 2 C14 C16 CONECT C16 3 C7 N15 H8 CONECT N17 3 C10 C18 H9 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C24 CONECT C21 3 C20 N22 H10 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 C28 CONECT C24 3 C20 N23 N25 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 N29 CONECT C27 3 C26 C28 H11 CONECT C28 3 N23 C27 H12 CONECT N29 3 C26 C30 H13 CONECT C30 4 N29 C31 H14 H15 CONECT C31 4 C30 C32 C36 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 C35 H21 CONECT C35 4 N34 C36 H23 H24 CONECT C36 4 C31 C35 F37 H25 CONECT F37 1 C36 CONECT F38 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 N12 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 C21 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 N29 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C36 END HET 1OC 61 HETNAM 1OC N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5- HETNAM 2 1OC ({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo HETNAM 3 1OC [1,5-a]pyrimidine-3-carboxamide FORMUL 1OC C26 H24 F2 N8 O1 RESIDUE 1OD 79 CONECT O34 1 C33 CONECT C33 3 O34 C35 N32 CONECT C35 3 C33 C40 C36 CONECT C40 3 C35 C39 H1 CONECT C39 3 C40 C38 H2 CONECT C38 3 C39 C37 H3 CONECT C37 3 C38 O41 C36 CONECT O41 2 C37 H4 CONECT C36 3 C35 C37 O42 CONECT O42 2 C36 H5 CONECT N32 3 C33 C31 H6 CONECT C31 4 N32 C30 H7 H8 CONECT C30 4 C31 C29 H9 H10 CONECT C29 4 C30 N14 H11 H12 CONECT N14 3 C29 C12 C15 CONECT C12 3 N14 O13 C10 CONECT O13 1 C12 CONECT C10 4 C12 C9 N11 H13 CONECT C9 4 C10 C43 O8 H14 CONECT C43 4 C9 H15 H16 H17 CONECT O8 2 C9 C7 CONECT N11 2 C10 C7 CONECT C7 3 O8 N11 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 O44 C5 CONECT O44 2 C6 H18 CONECT C5 3 C6 O45 C4 CONECT O45 2 C5 H19 CONECT C4 3 C5 C3 H20 CONECT C3 3 C4 C2 H21 CONECT C2 3 C1 C3 H22 CONECT C15 4 N14 C16 H23 H24 CONECT C16 4 C15 C17 H25 H26 CONECT C17 4 C16 N18 H27 H28 CONECT N18 3 C17 C19 H29 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C26 C22 CONECT C26 3 C21 O27 C25 CONECT O27 2 C26 H30 CONECT C25 3 C26 O28 C24 CONECT O28 2 C25 H31 CONECT C24 3 C25 C23 H32 CONECT C23 3 C24 C22 H33 CONECT C22 3 C21 C23 H34 CONECT H1 1 C40 CONECT H2 1 C39 CONECT H3 1 C38 CONECT H4 1 O41 CONECT H5 1 O42 CONECT H6 1 N32 CONECT H7 1 C31 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C10 CONECT H14 1 C9 CONECT H15 1 C43 CONECT H16 1 C43 CONECT H17 1 C43 CONECT H18 1 O44 CONECT H19 1 O45 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 N18 CONECT H30 1 O27 CONECT H31 1 O28 CONECT H32 1 C24 CONECT H33 1 C23 CONECT H34 1 C22 END HET 1OD 79 HETSYN 1OD fluvibactin HETNAM 1OD (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}- HETNAM 2 1OD 2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol HETNAM 3 1OD e-4-carboxamide FORMUL 1OD C31 H34 N4 O10 RESIDUE 1OG 48 CONECT CAB 4 CBA H1 H2 H3 CONECT CBA 4 CAB CAC CAD OAS CONECT CAC 4 CBA H4 H5 H6 CONECT CAD 4 CBA H7 H8 H9 CONECT OAS 2 CBA CAW CONECT CAW 3 OAS OAH CAN CONECT OAH 1 CAW CONECT CAN 4 CAW CAV SAZ H10 CONECT CAV 4 CAN CAL CAM H11 CONECT CAL 3 CAV OAE H12 CONECT OAE 1 CAL CONECT CAM 3 CAV NAQ H13 CONECT NAQ 2 CAM CAY CONECT CAY 3 NAQ CAU CAX CONECT CAU 3 CAY OAK OAG CONECT OAK 2 CAU H15 CONECT OAG 1 CAU CONECT CAX 3 CAY CAP CAO CONECT CAP 4 CAX SAZ H16 H17 CONECT SAZ 4 CAN CAP OAI OAJ CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT CAO 4 CAX OAR H18 H14 CONECT OAR 2 CAO CAT CONECT CAT 3 OAR CAA OAF CONECT CAA 4 CAT H19 H20 H21 CONECT OAF 1 CAT CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAN CONECT H11 1 CAV CONECT H12 1 CAL CONECT H13 1 CAM CONECT H15 1 OAK CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAO CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAA CONECT H14 1 CAO END HET 1OG 48 HETSYN 1OG (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbo HETSYN 2 1OG nyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxyli HETSYN 3 1OG c acid 1,1-dioxide HETNAM 1OG 7-alkylidenecephalosporin DCM-1-10, bound form FORMUL 1OG C16 H21 N1 O9 S1 RESIDUE 1OH 32 CONECT O2 2 C13 H2 CONECT C13 3 O2 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C4 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C4 H11 CONECT C4 3 C15 C11 C2 CONECT C2 4 C4 C5 C3 C1 CONECT C5 4 C2 H51 H52 H53 CONECT C3 4 C2 H31 H32 H33 CONECT C1 3 C2 C6 C10 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT H2 1 O2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1OH 32 HETSYN 1OH 2-(4'-Hydroxyphenyl)-2-phenylpropane, 4-alpha-Cumylphen HETSYN 2 1OH ol HETNAM 1OH 4-(1-methyl-1-phenylethyl)phenol FORMUL 1OH C15 H16 O1 RESIDUE 1OJ 71 CONECT C13 3 C12 O14 N15 CONECT C18 3 C17 C19 O23 CONECT C17 3 C18 C16 H1 CONECT C16 3 C17 C21 C12 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H2 CONECT C21 3 C16 C20 H3 CONECT C24 4 O23 C25 H4 H5 CONECT C12 4 C13 C16 N11 H6 CONECT C34 3 C33 C35 H7 CONECT C27 4 C26 H8 H9 H10 CONECT C33 3 C34 C32 H11 CONECT C1 3 N2 C6 H12 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H14 CONECT C7 3 C4 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H17 CONECT N11 3 C12 C9 H18 CONECT O14 1 C13 CONECT N15 3 C13 S29 H19 CONECT O22 2 C19 C26 CONECT O23 2 C18 C24 CONECT C25 4 C24 H20 H21 H22 CONECT C26 4 C27 O22 C28 H23 CONECT C28 4 C26 H24 H25 H26 CONECT S29 4 N15 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 3 C33 S29 C37 CONECT C35 3 C34 C36 H27 CONECT C36 3 C35 C37 S38 CONECT C37 3 C32 C36 H28 CONECT S38 4 C36 O39 O40 N41 CONECT O39 1 S38 CONECT O40 1 S38 CONECT N41 3 S38 H29 H30 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C12 CONECT H7 1 C34 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C33 CONECT H12 1 C1 CONECT H13 1 C3 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C10 CONECT H18 1 N11 CONECT H19 1 N15 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C35 CONECT H28 1 C37 CONECT H29 1 N41 CONECT H30 1 N41 END HET 1OJ 71 HETNAM 1OJ (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinol HETNAM 2 1OJ in-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide FORMUL 1OJ C28 H30 N4 O7 S2 RESIDUE 1OK 68 CONECT C13 3 C18 C12 C14 CONECT C18 3 C13 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C15 N20 CONECT C15 3 C16 C12 H3 CONECT C21 4 C22 C23 N20 H4 CONECT C22 3 C21 C24 C28 CONECT C23 3 C21 N1 O36 CONECT C24 3 C22 C25 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C13 C15 C11 CONECT C34 4 C33 H7 H8 H9 CONECT C27 3 C26 C28 H10 CONECT C33 4 C34 O29 C35 H11 CONECT N1 3 C23 S2 H12 CONECT S2 4 N1 C3 O37 O38 CONECT C3 3 S2 C4 C8 CONECT C4 3 C3 C5 H13 CONECT C5 3 C4 C6 H14 CONECT C6 3 C5 C7 H15 CONECT C7 3 C6 C8 H16 CONECT C8 3 C3 C7 H17 CONECT N9 2 C10 C14 CONECT C10 3 C11 N9 H18 CONECT C14 3 C13 N9 N19 CONECT N19 3 C14 H19 H20 CONECT N20 3 C16 C21 H21 CONECT C25 3 C24 C26 O30 CONECT C26 3 C27 C25 O29 CONECT C28 3 C22 C27 H22 CONECT O29 2 C33 C26 CONECT O30 2 C25 C31 CONECT C31 4 O30 C32 H23 H24 CONECT C32 4 C31 H25 H26 H27 CONECT C35 4 C33 H28 H29 H30 CONECT O36 1 C23 CONECT O37 1 S2 CONECT O38 1 S2 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 C24 CONECT H6 1 C11 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C34 CONECT H10 1 C27 CONECT H11 1 C33 CONECT H12 1 N1 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C10 CONECT H19 1 N19 CONECT H20 1 N19 CONECT H21 1 N20 CONECT H22 1 C28 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C35 END HET 1OK 68 HETNAM 1OK (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-( HETNAM 2 1OK propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide FORMUL 1OK C28 H30 N4 O5 S1 RESIDUE 1OL 35 CONECT C1 4 C3 H1 H20 H3 CONECT C2 4 C3 H4 H5 H6 CONECT C3 4 C1 C2 C4 H7 CONECT C4 4 C3 C5 H8 H9 CONECT N 3 C5 H10 H2 CONECT C5 4 C4 N C6 H11 CONECT C6 4 C5 O1 C7 H12 CONECT O1 2 C6 H13 CONECT C7 4 C6 CA H14 H15 CONECT CA 4 C7 C9 C H16 CONECT C9 4 CA H17 H18 H19 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H20 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 O1 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 CA CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C9 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 1OL 35 HETSYN 1OL Leu*Ala HETNAM 1OL (2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid FORMUL 1OL C10 H21 N1 O3 RESIDUE 1OM 52 CONECT O1 2 C5 H1 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C1 4 C2 C14 C8 H27 CONECT C14 3 C1 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 N2 C16 CONECT N2 3 C17 C23 C22 CONECT C23 4 N2 H9 H10 H11 CONECT C22 4 N2 H12 H13 H14 CONECT C16 3 C17 C15 H15 CONECT C15 3 C14 C16 H16 CONECT C8 3 C1 C13 C9 CONECT C13 3 C8 C12 H17 CONECT C12 3 C13 C11 H18 CONECT C11 3 C12 N1 C10 CONECT N1 3 C11 C21 C20 CONECT C21 4 N1 H19 H20 H21 CONECT C20 4 N1 H22 H23 H24 CONECT C10 3 C11 C9 H25 CONECT C9 3 C8 C10 H26 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C16 CONECT H16 1 C15 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C1 END HET 1OM 52 HETNAM 1OM 4-{bis[4-(dimethylamino)phenyl]methyl}phenol FORMUL 1OM C23 H26 N2 O1 RESIDUE 1ON 18 CONECT O10 1 C7 CONECT C7 3 O10 C8 C6 CONECT C8 4 C7 C9 H1 H7 CONECT C9 4 C8 C5 H2 H8 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C5 3 C9 C6 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C9 END HET 1ON 18 HETSYN 1ON 1-indanone HETNAM 1ON 2,3-dihydro-1H-inden-1-one FORMUL 1ON C9 H8 O1 RESIDUE 1OP 40 CONECT C10 4 C11 C09 H1 H2 CONECT C11 4 C10 O2 H3 H4 CONECT N 3 CA H5 H6 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H9 CONECT CD2 3 CG CE2 H10 CONECT CE1 3 CD1 CZ H11 CONECT CE2 3 CD2 CZ H12 CONECT CZ 3 CE1 CE2 O1 CONECT O1 2 CZ C07 CONECT C07 4 O1 C08 H13 H14 CONECT C08 4 C07 C09 H15 H16 CONECT C09 4 C10 C08 H17 H18 CONECT O2 2 C11 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 N CONECT H6 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H9 1 CD1 CONECT H10 1 CD2 CONECT H11 1 CE1 CONECT H12 1 CE2 CONECT H13 1 C07 CONECT H14 1 C07 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1OP 40 HETNAM 1OP O-(5-hydroxypentyl)-L-tyrosine FORMUL 1OP C14 H21 N1 O4 RESIDUE 1OR 52 CONECT P 4 O1P O2P O5' O3' CONECT O1P 2 P H1 CONECT O2P 1 P CONECT C5' 4 O5' C4' H2 H3 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H10 CONECT N9 3 C1' C4 C8 CONECT N6 3 C6 C26 C23 CONECT C26 4 N6 C27 H11 H12 CONECT C27 4 C26 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT C23 4 N6 C24 H18 H19 CONECT C24 4 C23 C25 H20 H21 CONECT C25 4 C24 H22 H23 H24 CONECT H1 1 O1P CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C2 CONECT H10 1 C8 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 END HET 1OR 52 HETNAM 1OR (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]t HETNAM 2 1OR etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-dio HETNAM 3 1OR l 2-oxide FORMUL 1OR C16 H24 N5 O6 P1 RESIDUE 1OS 27 CONECT O1 1 P CONECT P 4 O1 O2 O3 C6 CONECT O2 2 P H1 CONECT O3 2 P H2 CONECT C6 4 P N3 C5 H3 CONECT N3 3 C6 H4 H5 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C8 C1 C3 CONECT C1 3 C2 N1 N2 CONECT N1 3 C1 H9 H10 CONECT N2 2 C1 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C5 C3 H13 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N1 CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 C3 CONECT H13 1 C4 END HET 1OS 27 HETNAM 1OS [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid FORMUL 1OS C8 H12 N3 O3 P1 RESIDUE 1OT 29 CONECT O1 2 P H1 CONECT P 4 O1 O2 O3 C1 CONECT O2 2 P H2 CONECT O3 1 P CONECT C1 4 P N1 C2 H3 CONECT N1 3 C1 H4 H5 CONECT C2 3 C1 C10 C3 CONECT C10 3 C2 C9 H7 CONECT C9 3 C10 C5 H8 CONECT C5 3 C9 C4 N2 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT N2 3 C5 N3 C6 CONECT N3 2 N2 C8 CONECT C8 3 N3 C7 H11 CONECT C7 3 C8 C6 H12 CONECT C6 3 N2 C7 H13 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 C1 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C6 END HET 1OT 29 HETNAM 1OT {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic HETNAM 2 1OT acid FORMUL 1OT C10 H12 N3 O3 P1 RESIDUE 1OU 29 CONECT O1 1 P CONECT P 4 O1 O2 O3 C6 CONECT O2 2 P H1 CONECT O3 2 P H2 CONECT C6 4 P N4 C5 H3 CONECT N4 3 C6 H4 H5 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C8 C3 N3 CONECT C3 3 C2 C4 H9 CONECT C4 3 C5 C3 H10 CONECT N3 3 C2 C1 H11 CONECT C1 3 N3 N1 N2 CONECT N1 2 C1 H12 CONECT N2 3 C1 H13 H14 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 N3 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N2 END HET 1OU 29 HETNAM 1OU [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic ac HETNAM 2 1OU id FORMUL 1OU C8 H13 N4 O3 P1 RESIDUE 1OV 28 CONECT N1 2 C1 H1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C1 H2 H3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N4 P H11 CONECT N4 3 C5 H12 H13 CONECT P 4 C5 O1 O3 O2 CONECT O1 1 P CONECT O3 2 P H15 CONECT O2 2 P H16 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 N4 CONECT H13 1 N4 xxCONECT H15 1 O3 xxCONECT H16 1 O2 END HET 1OV 28 HETNAM 1OV [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid FORMUL 1OV C5 H15 N4 O3 P1 RESIDUE 1OX 33 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C2 C7 H4 CONECT C5 3 N17 N19 H5 CONECT C6 3 C3 C7 N17 CONECT C7 3 C4 C6 N19 CONECT C8 3 C9 C10 H6 CONECT C9 3 C8 C14 H7 CONECT C10 3 C8 C12 H8 CONECT C11 3 C13 C15 H9 CONECT C12 3 C10 N20 H11 CONECT C13 3 C11 C16 N18 CONECT C14 3 C9 N18 N20 CONECT C15 3 C11 N20 O21 CONECT C16 4 C13 N19 H12 H13 CONECT N17 2 C5 C6 CONECT N18 2 C13 C14 CONECT N19 3 C5 C7 C16 CONECT N20 3 C12 C14 C15 CONECT O21 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H11 1 C12 CONECT H12 1 C16 CONECT H13 1 C16 END HET 1OX 33 HETNAM 1OX 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidi HETNAM 2 1OX n-4-one FORMUL 1OX C16 H12 N4 O1 RESIDUE 1OY 68 CONECT C1 4 C10 N1 C2 H1 CONECT C10 3 C1 N11 O10 CONECT N11 3 C10 C12 H2 CONECT C12 4 N11 C13 H3 H4 CONECT C13 4 C12 C14 H5 H6 CONECT C14 4 C13 O14 C15 H7 CONECT O14 2 C14 H8 CONECT C15 4 C14 O15 H9 H10 CONECT O15 2 C15 H11 CONECT O10 1 C10 CONECT N1 3 C1 C4 H12 CONECT C2 4 C1 C21 C3 H14 CONECT C21 3 C2 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C22 3 C21 F2 C23 CONECT F2 1 C22 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C25 C23 H17 CONECT C3 4 C2 C37 C31 C4 CONECT C37 2 C3 N37 CONECT N37 1 C37 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 F3 C33 CONECT F3 1 C32 CONECT C33 3 C32 C34 H18 CONECT C36 3 C31 C35 H19 CONECT C35 3 C36 C34 H20 CONECT C34 3 C33 C35 CL3 CONECT CL3 1 C34 CONECT C4 4 N1 C3 C41 H21 CONECT C41 4 C4 C42 H22 H23 CONECT C42 4 C41 C45 C44 C43 CONECT C45 4 C42 H24 H25 H26 CONECT C44 4 C42 H27 H28 H29 CONECT C43 4 C42 H30 H31 H32 CONECT H1 1 C1 CONECT H2 1 N11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 O15 CONECT H12 1 N1 CONECT H14 1 C2 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C33 CONECT H19 1 C36 CONECT H20 1 C35 CONECT H21 1 C4 CONECT H22 1 C41 CONECT H23 1 C41 CONECT H24 1 C45 CONECT H25 1 C45 CONECT H26 1 C45 CONECT H27 1 C44 CONECT H28 1 C44 CONECT H29 1 C44 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 C43 END HET 1OY 68 HETNAM 1OY (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fl HETNAM 2 1OY uorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2- HETNAM 3 1OY dimethylpropyl)-D-prolinamide FORMUL 1OY C27 H31 Cl2 F2 N3 O3 RESIDUE 1P1 146 CONECT C 3 N O C5 CONECT N 3 C C25 HN CONECT O 1 C CONECT C1 3 C2 N2 C3 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 C1 C6 HN2 CONECT O2 1 C12 CONECT C3 3 C1 N1 H3 CONECT N3 3 C8 C9 C10 CONECT O3 1 C17 CONECT C4 4 N1 H4 H4A H4B CONECT N4 3 C7 C12 HN4 CONECT O4 1 C22 CONECT C5 3 C N1 C2 CONECT N5 3 C14 C15 C16 CONECT O5 1 C26 CONECT C6 3 O1 N2 C10 CONECT N6 2 C13 C16 CONECT O6 1 C32 CONECT C7 3 N4 C8 C11 CONECT N7 3 C13 C17 HN7 CONECT O7 1 C38 CONECT C8 3 N3 C7 H8 CONECT N8 3 C18 C20 C21 CONECT O8 1 C43 CONECT C9 4 N3 H9 H9A H9B CONECT N9 2 C18 C19 CONECT O9 1 C48 CONECT C10 3 N3 C6 C11 CONECT N10 3 C19 C22 HN10 CONECT C11 3 C7 C10 H11 CONECT N11 3 C23 HN11 HN1A CONECT C12 3 O2 N4 C16 CONECT N12 3 C26 C51 HN12 CONECT C13 3 N6 N7 C14 CONECT N13 3 C29 C30 C31 CONECT C14 3 N5 C13 H14 CONECT N14 3 C27 C32 HN14 CONECT C15 4 N5 H15 H15A H15B CONECT N15 3 C35 C36 C37 CONECT C16 3 N5 N6 C12 CONECT N16 3 C34 C38 HN16 CONECT C17 3 O3 N7 C18 CONECT N17 3 C40 C41 C42 CONECT C18 3 N8 N9 C17 CONECT N18 2 C39 C42 CONECT C19 3 N9 N10 C20 CONECT N19 3 C39 C43 HN19 CONECT C20 3 N8 C19 H20 CONECT N20 3 C44 C46 C47 CONECT C21 4 N8 H21 H21A H21B CONECT N21 2 C44 C45 CONECT C22 3 O4 N10 C49 CONECT N22 3 C45 C48 HN22 CONECT C23 4 N11 C24 C48 H23 CONECT N23 3 C49 HN23 HN2A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N C24 H25 H25A CONECT C26 3 O5 N12 C31 CONECT C27 3 N14 C28 C29 CONECT C28 3 C27 C31 H28 CONECT C29 3 N13 C27 H29 CONECT C30 4 N13 H30 H30A H30B CONECT C31 3 N13 C26 C28 CONECT C32 3 O6 N14 C37 CONECT C33 3 C34 C37 H33 CONECT C34 3 N16 C33 C35 CONECT C35 3 N15 C34 H35 CONECT C36 4 N15 H36 H36A H36B CONECT C37 3 N15 C32 C33 CONECT C38 3 O7 N16 C42 CONECT C39 3 N18 N19 C40 CONECT C40 3 N17 C39 H40 CONECT C41 4 N17 H41 H41A H41B CONECT C42 3 N17 N18 C38 CONECT C43 3 O8 N19 C44 CONECT C44 3 N20 N21 C43 CONECT C45 3 N21 N22 C46 CONECT C46 3 N20 C45 H46 CONECT C47 4 N20 H47 H47A H47B CONECT C48 3 O9 N22 C23 CONECT C49 4 C22 N23 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 N12 C50 H51 H51A CONECT HN 1 N CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET 1P1 146 HETSYN 1P1 Cyclic Polyamide HETNAM 1P1 (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octameth HETNAM 2 1P1 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6 HETNAM 3 1P1 0,61,64,65-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~ HETNAM 4 1P1 16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexacont HETNAM 5 1P1 a-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35 HETNAM 6 1P1 ,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32 HETNAM 7 1P1 ,38,44,50,55-decone FORMUL 1P1 C52 H60 N24 O10 RESIDUE 1P2 148 CONECT C 3 N O C5 CONECT N 3 C C25 HN CONECT O 1 C CONECT C1 3 C2 N2 C3 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 C1 C6 HN2 CONECT O2 1 C12 CONECT C3 3 C1 N1 H3 CONECT N3 3 C8 C9 C10 CONECT O3 1 C17 CONECT C4 4 N1 H4 H4A H4B CONECT N4 3 C7 C12 HN4 CONECT O4 1 C22 CONECT C5 3 C N1 C2 CONECT N5 3 C14 C15 C16 CONECT O5 1 C26 CONECT C6 3 O1 N2 C10 CONECT O6 1 C32 CONECT C7 3 N4 C8 C11 CONECT N7 3 C13 C17 HN7 CONECT O7 1 C38 CONECT C8 3 N3 C7 H8 CONECT N8 3 C18 C20 C21 CONECT O8 1 C43 CONECT C9 4 N3 H9 H9A H9B CONECT N9 2 C18 C19 CONECT O9 1 C48 CONECT C10 3 N3 C6 C11 CONECT N10 3 C19 C22 HN10 CONECT C11 3 C7 C10 H11 CONECT N11 3 C24 HN11 HN1A CONECT C12 3 O2 N4 C16 CONECT N12 3 C26 C51 HN12 CONECT C13 3 N7 C14 C60 CONECT N13 3 C29 C30 C31 CONECT C14 3 N5 C13 H14 CONECT N14 3 C27 C32 HN14 CONECT C15 4 N5 H15 H15A H15B CONECT N15 3 C35 C36 C37 CONECT C16 3 N5 C12 C60 CONECT N16 3 C34 C38 HN16 CONECT C17 3 O3 N7 C18 CONECT N17 3 C40 C41 C42 CONECT C18 3 N8 N9 C17 CONECT C19 3 N9 N10 C20 CONECT N19 3 C39 C43 HN19 CONECT C20 3 N8 C19 H20 CONECT N20 3 C44 C46 C47 CONECT C21 4 N8 H21 H21A H21B CONECT N21 2 C44 C45 CONECT C22 3 O4 N10 C49 CONECT N22 3 C45 C48 HN22 CONECT C23 4 C24 C48 H23 H23A CONECT N23 3 C50 HN23 HN2A CONECT C24 4 N11 C23 C25 H24 CONECT C25 4 N C24 H25 H25A CONECT C26 3 O5 N12 C31 CONECT C27 3 N14 C28 C29 CONECT C28 3 C27 C31 H28 CONECT C29 3 N13 C27 H29 CONECT C30 4 N13 H30 H30A H30B CONECT C31 3 N13 C26 C28 CONECT C32 3 O6 N14 C37 CONECT C33 3 C34 C37 H33 CONECT C34 3 N16 C33 C35 CONECT C35 3 N15 C34 H35 CONECT C36 4 N15 H36 H36A H36B CONECT C37 3 N15 C32 C33 CONECT C38 3 O7 N16 C42 CONECT C39 3 N19 C40 C61 CONECT C40 3 N17 C39 H40 CONECT C41 4 N17 H41 H41A H41B CONECT C42 3 N17 C38 C61 CONECT C43 3 O8 N19 C44 CONECT C44 3 N20 N21 C43 CONECT C45 3 N21 N22 C46 CONECT C46 3 N20 C45 H46 CONECT C47 4 N20 H47 H47A H47B CONECT C48 3 O9 N22 C23 CONECT C49 4 C22 C50 H49 H49A CONECT C50 4 N23 C49 C51 H50 CONECT C51 4 N12 C50 H51 H51A CONECT C60 3 C13 C16 H60 CONECT C61 3 C39 C42 H61 CONECT HN 1 N CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H60 1 C60 CONECT H61 1 C61 END HET 1P2 148 HETNAM 1P2 (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octameth HETNAM 2 1P2 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6 HETNAM 3 1P2 0,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~. HETNAM 4 1P2 1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58) HETNAM 5 1P2 ,4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61) HETNAM 6 1P2 ,41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44, HETNAM 7 1P2 50,55-decone FORMUL 1P2 C54 H62 N22 O10 RESIDUE 1P3 25 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C20 C4 H3 CONECT C20 4 C3 N1 H201 H202 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT N1 3 C20 C6 C10 CONECT C6 4 C5 N1 H6C1 H6C2 CONECT C7 4 C10 H7C1 H7C2 H7C3 CONECT C10 3 N1 C7 O11 CONECT O11 1 C10 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3 1 C3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 1P3 25 HETNAM 1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE FORMUL 1P3 C8 H15 N1 O1 RESIDUE 1P5 55 CONECT N3 3 C4 C6 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 N3 C8 O7 CONECT C8 4 C6 C10 C14 H8 CONECT C10 4 C8 C11 H10 H10A CONECT C15 3 N13 C16 N20 CONECT C17 3 C21 C16 N18 CONECT C21 3 C17 C22 C29 CONECT C22 3 C21 N23 N27 CONECT C24 3 N23 C25 H24 CONECT C26 3 C25 N27 H26 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 N3 C1 H2 H2A CONECT O7 1 C6 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C15 C12 C14 CONECT C14 4 C8 N13 H14 H14A CONECT C16 3 C15 C17 H16 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C15 C19 CONECT N23 2 C22 C24 CONECT C25 3 C24 C26 H25 CONECT N27 3 C22 C26 N28 CONECT N28 2 N27 C29 CONECT C29 3 C21 N28 N30 CONECT N30 3 C29 HN30 HN3A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H25 1 C25 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET 1P5 55 HETNAM 1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid HETNAM 2 1P5 in-4-yl]-N,N-diethylpiperidine-3-carboxamide FORMUL 1P5 C20 H26 N8 O1 RESIDUE 1P6 42 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N4 C21 H2 CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 C10 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 N13 N17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C12 C16 N18 CONECT N18 2 N17 C19 CONECT C19 3 C11 N18 N20 CONECT N20 3 C19 HN20 HN2A CONECT C21 3 C2 C22 C27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 F25 C26 CONECT F25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET 1P6 42 HETNAM 1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-y HETNAM 2 1P6 l)pyrazolo[1,5-a]pyrimidin-2-amine FORMUL 1P6 C18 H16 F1 N7 RESIDUE 1P7 17 CONECT O9 1 C8 CONECT C8 3 O9 N7 C10 CONECT N7 3 C8 C6 H5 CONECT C6 4 N7 C5 H1 H6 CONECT C10 3 C8 C11 C5 CONECT C11 3 C10 C2 H2 CONECT C2 3 C11 CL1 C3 CONECT CL1 1 C2 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H4 CONECT H1 1 C6 CONECT H2 1 C11 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C6 END HET 1P7 17 HETNAM 1P7 6-chloro-2,3-dihydro-1H-isoindol-1-one FORMUL 1P7 C8 H6 Cl1 N1 O1 RESIDUE 1P8 17 CONECT O8 1 C7 CONECT C7 3 O8 C6 N9 CONECT C6 4 C7 C5 H1 H2 CONECT N9 3 C7 C10 H3 CONECT C10 3 N9 C11 C5 CONECT C11 3 C10 C2 H4 CONECT C2 3 C11 BR1 C3 CONECT BR1 1 C2 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 N9 CONECT H4 1 C11 CONECT H5 1 C4 CONECT H6 1 C3 END HET 1P8 17 HETNAM 1P8 6-bromo-1,3-dihydro-2H-indol-2-one FORMUL 1P8 C8 H6 Br1 N1 O1 RESIDUE 1P9 52 CONECT O22 1 C21 CONECT C21 3 O22 N20 C23 CONECT N20 3 C21 C19 H1 CONECT C23 4 C21 C24 H2 H3 CONECT C24 3 C23 C19 C14 CONECT C19 3 N20 C24 C18 CONECT C18 3 C19 C16 H4 CONECT C16 3 C18 BR1 C15 CONECT BR1 1 C16 CONECT C15 3 C16 C14 H5 CONECT C14 3 C24 C15 C13 CONECT C13 4 C14 N12 H6 H7 CONECT N12 3 C13 C10 C25 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT C25 3 N12 C30 C26 CONECT C30 3 C25 C29 N9 CONECT C29 3 C30 C28 H8 CONECT C28 3 C29 C27 H9 CONECT C27 3 C28 C26 H10 CONECT C26 3 C25 C27 H11 CONECT N9 3 C10 C30 C4 CONECT C4 4 N9 C5 C3 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 H15 CONECT C3 4 C4 C2 H16 H17 CONECT C2 4 C3 C1 H18 H19 CONECT C1 4 C2 H20 H21 H22 CONECT H1 1 N20 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C18 CONECT H5 1 C15 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C29 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 O7 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C1 END HET 1P9 52 HETNAM 1P9 (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)met HETNAM 2 1P9 hyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic ac HETNAM 3 1P9 id FORMUL 1P9 C22 H22 Br1 N3 O4 RESIDUE 1PA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ CO HH2 HH3 CONECT CO 3 CH O1 O2 CONECT O1 2 CO HO1 CONECT O2 1 CO CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO1 1 O1 CONECT HXT 1 OXT END HET 1PA 29 HETSYN 1PA p-(carboxymethyl)phenylalanine HETNAM 1PA 4-(carboxymethyl)-L-phenylalanine FORMUL 1PA C11 H13 N1 O4 RESIDUE 1PB 32 CONECT CP 3 CO CQ HP CONECT CA 3 CB CG HA CONECT CB 3 CA CC HB CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC C1 HDC1 HDC2 CONECT CG 3 CA CH CL CONECT CH 3 CG CI HH CONECT CI 3 CH CJ HI CONECT C1 3 CD CN CR CONECT CJ 3 CI CK HJ CONECT CK 3 CJ CL HK CONECT CL 3 CG CK HL CONECT CN 3 C1 CO HN CONECT CO 3 CP CN HO CONECT CQ 3 CP CR HQ CONECT CR 3 C1 CQ HR CONECT HP 1 CP CONECT HA 1 CA CONECT HB 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH 1 CH CONECT HI 1 CI CONECT HJ 1 CJ CONECT HK 1 CK CONECT HL 1 CL CONECT HN 1 CN CONECT HO 1 CO CONECT HQ 1 CQ CONECT HR 1 CR END HET 1PB 32 HETSYN 1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE HETNAM 1PB 1,4-DIPHENYL-2-BUTENE FORMUL 1PB C16 H16 RESIDUE 1PC 43 CONECT CP 4 CO CQ HP1 HP2 CONECT CA 3 CB CF CG CONECT CB 3 CA CC HB CONECT CC 3 CB CD HC CONECT CD 3 CC CE HD CONECT CE 3 CD CF HE CONECT CF 3 CA CE HF CONECT CG 4 CA CH CL NM CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CG CK HL1 HL2 CONECT NM 3 CG CN CR CONECT CN 4 NM CO HN1 HN2 CONECT CO 4 CP CN HO1 HO2 CONECT CQ 4 CP CR HQ1 HQ2 CONECT CR 4 NM CQ HR1 HR2 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HF 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HR1 1 CR CONECT HR2 1 CR END HET 1PC 43 HETSYN 1PC PHENCYCLIDINE HETNAM 1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE FORMUL 1PC C17 H25 N1 RESIDUE 1PD 57 CONECT O31 1 S35 CONECT S35 4 O31 O30 C8 N25 CONECT O30 1 S35 CONECT C8 3 S35 C3 C6 CONECT C3 3 C8 C7 H3 CONECT C7 3 C3 O33 C2 CONECT O33 2 C7 C18 CONECT C18 4 O33 C15 H18 H18A CONECT C15 3 C18 O29 N27 CONECT O29 1 C15 CONECT N27 3 C15 HN27 HN2A CONECT C2 3 C7 C1 H2 CONECT N25 3 S35 C13 HN25 CONECT C13 3 N25 N23 C11 CONECT N23 2 C13 C6 CONECT C6 3 C8 N23 C1 CONECT C1 3 C2 C6 H1 CONECT C11 3 C13 C12 C14 CONECT C12 3 C11 O32 C10 CONECT O32 2 C12 HO32 CONECT C14 3 C11 O28 N26 CONECT O28 1 C14 CONECT N26 3 C14 C20 N24 CONECT C20 4 N26 C19 H20 H20A CONECT C19 4 C20 C21 H19 H19A CONECT C21 4 C19 C17 C16 H21 CONECT C17 4 C21 H17 H17A H17B CONECT C16 4 C21 H16 H16A H16B CONECT N24 2 N26 C10 CONECT C10 3 C12 N24 C9 CONECT C9 3 C10 S34 C4 CONECT S34 2 C9 C5 CONECT C5 3 S34 N22 H5 CONECT N22 2 C5 C4 CONECT C4 3 C9 N22 H4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H2 1 C2 CONECT HN25 1 N25 CONECT H1 1 C1 CONECT HO32 1 O32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 END HET 1PD 57 HETSYN 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol HETSYN 2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-be HETSYN 3 1PD nzothiadiazin-7-yl}oxy)acetamide HETNAM 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol HETNAM 2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4- HETNAM 3 1PD benzothiadiazin-7-yl}oxy)acetamide FORMUL 1PD C21 H22 N6 O6 S2 RESIDUE 1PE 38 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C16 4 C26 OH7 H161 H162 CONECT C26 4 OH6 C16 H261 H262 CONECT OH7 2 C16 HO7 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO7 1 OH7 END HET 1PE 38 HETSYN 1PE PEG400 HETNAM 1PE PENTAETHYLENE GLYCOL FORMUL 1PE C10 H22 O6 RESIDUE 1PG 41 CONECT C2 4 O1 C3 H21 H22 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C2 C1 CONECT O2 2 C3 C4 CONECT C3 4 C2 O2 H31 H32 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO6 1 O6 END HET 1PG 41 HETNAM 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E HETNAM 2 1PG THANOL FORMUL 1PG C11 H24 O6 RESIDUE 1PI 32 CONECT C 3 O CA H4 CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 CG H1 H1A CONECT C2 4 C1 C3 H2B H2A CONECT C3 4 C2 NE H3 H3A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C3 CD CZ CONECT CG 4 C1 CB CD HG CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H4 1 C CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 END HET 1PI 32 HETNAM 1PI (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi HETNAM 2 1PI damide FORMUL 1PI C9 H18 N4 O1 RESIDUE 1PJ 26 CONECT C6 3 C2 C10 H1 CONECT C5 3 O8 O9 C1 CONECT C4 4 C1 C3 H2 H3 CONECT C2 3 C6 C1 C7 CONECT O8 2 C5 H4 CONECT O9 1 C5 CONECT C1 4 C5 C4 C2 C3 CONECT C3 4 C4 C1 H5 H6 CONECT C10 3 C6 C12 H7 CONECT C12 3 C10 O13 C11 CONECT O13 2 C12 C14 CONECT C14 4 O13 H8 H9 H10 CONECT C11 3 C12 C7 H11 CONECT C7 3 C2 C11 H12 CONECT H1 1 C6 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 O8 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C11 CONECT H12 1 C7 END HET 1PJ 26 HETNAM 1PJ 1-(4-methoxyphenyl)cyclopropanecarboxylic acid FORMUL 1PJ C11 H12 O3 RESIDUE 1PK 23 CONECT N14 3 C11 H1 H2 CONECT C11 3 N14 N5 N7 CONECT N5 3 C11 C2 H3 CONECT N7 2 C11 C3 CONECT C3 3 N7 C8 C1 CONECT C8 3 C3 C13 H4 CONECT C13 3 C8 C10 H5 CONECT C10 3 C13 C4 H6 CONECT C4 3 C10 C1 C9 CONECT C1 3 C3 C4 C2 CONECT C9 3 C4 C12 H7 CONECT C12 3 C9 C6 H8 CONECT C6 3 C12 C2 H9 CONECT C2 3 N5 C1 C6 CONECT H1 1 N14 CONECT H2 1 N14 CONECT H3 1 N5 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C6 END HET 1PK 23 HETNAM 1PK 1H-perimidin-2-amine FORMUL 1PK C11 H9 N3 RESIDUE 1PL 39 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C11 C4 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C5 H121 H122 CONECT C5 4 C12 C4 C6 H5 CONECT C4 4 C9 C5 C3 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C14 C15 C1 CONECT C14 4 C2 H141 H142 H143 CONECT C15 4 C2 H151 H152 H153 CONECT C1 4 C2 C8 H11 H12 CONECT C8 4 C4 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 C13 CONECT C13 3 C6 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 1PL 39 HETNAM 1PL (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octa HETNAM 2 1PL hydrocyclopenta[c]pentalene-4-carboxylic acid FORMUL 1PL C15 H22 O2 RESIDUE 1PM 60 CONECT N3 3 C4 C2 C11 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT C11 3 N3 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C11 C15 CONECT N21 3 C13 C22 C26 CONECT C22 4 N21 C23 H22 H221 CONECT C23 4 C22 N24 H23 H231 CONECT N24 3 C23 C25 C27 CONECT C25 4 N24 C26 H25 H24 CONECT C26 4 N21 C25 C31 H251 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 H301 H302 H303 CONECT C31 4 C26 C32 H311 H312 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C36 H35 CONECT C36 4 N34 C41 H361 H362 CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 O47 CONECT C45 3 C44 C46 O49 CONECT C46 3 C41 C45 H46 CONECT O47 2 C44 C48 CONECT C48 4 O47 O49 H481 H482 CONECT O49 2 C45 C48 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 N34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H24 1 C25 CONECT H251 1 C26 END HET 1PM 60 HETNAM 1PM methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2- HETNAM 2 1PM oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperaz HETNAM 3 1PM ine-1-carboxylate FORMUL 1PM C23 H25 N7 O5 RESIDUE 1PN 37 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 C15 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 H14 H14A CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H20 H20A H20B CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 1PN 37 HETSYN 1PN "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROP HETSYN 2 1PN ANE, Bound form" HETNAM 1PN prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan HETNAM 2 1PN -2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate FORMUL 1PN C13 H17 N1 O5 S1 RESIDUE 1PP 47 CONECT O27 1 C17 CONECT C17 3 O27 N18 N16 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N16 3 C17 C11 H16 CONECT C11 3 N16 C10 N7 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT N8 2 C9 N7 CONECT N7 3 C11 N8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H16 1 N16 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 1PP 47 HETNAM 1PP 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlo HETNAM 2 1PP rophenyl)urea FORMUL 1PP C20 H20 Cl2 N4 O1 RESIDUE 1PQ 40 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C15 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N1 C10 CONECT N1 3 C4 C5 H5 CONECT C5 4 N1 C6 C7 H6 CONECT C6 4 C5 H7 H8 H9 CONECT C7 4 C5 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 N2 H14 H15 CONECT N2 3 C9 H16 H17 CONECT C10 3 C4 N3 C14 CONECT N3 2 C10 C11 CONECT C11 3 N3 C12 H19 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C14 3 C10 C13 C15 CONECT C15 3 C2 C14 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N2 CONECT H17 1 N2 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C15 END HET 1PQ 40 HETSYN 1PQ primaquine HETNAM 1PQ (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine FORMUL 1PQ C15 H21 N3 O1 RESIDUE 1PR 66 CONECT O9' 2 P7' H9' CONECT O8' 2 P7' H8' CONECT O'1 1 P7' CONECT O6' 2 C5' P7' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C9 C5 CONECT C9 3 C4 O9 N9 CONECT O9 1 C9 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C5 C7 HN6 CONECT C5 3 N1 C4 N6 CONECT C7 4 N6 N8 H71 H72 CONECT C1B 4 C2B N8 H'1 H'2 CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O6B H5A1 H5A2 CONECT N8 3 C7 C1B HN8 CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C5B P7B CONECT P7B 4 O6B O'L O8B O9B CONECT O'L 1 P7B CONECT O8B 2 P7B H8B CONECT O9B 2 P7B H9B CONECT P7' 4 O9' O8' O'1 O6' xxCONECT H9' 1 O9' xxCONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H'1 1 C1B CONECT H'2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT HN8 1 N8 CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B xxCONECT H8B 1 O8B xxCONECT H9B 1 O9B END HET 1PR 66 HETNAM 1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX HETNAM 2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL HETNAM 3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER FORMUL 1PR C15 H29 N5 O15 P2 RESIDUE 1PS 24 CONECT N1 3 C1 C3 C6 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 4 N1 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 4 C8 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 1PS 24 HETSYN 1PS 1-(3-SULFOPROPYL) PYRIDINIUM, PPS HETNAM 1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE FORMUL 1PS C8 H11 N1 O3 S1 RESIDUE 1PT 23 CONECT PT 2 N1 N2 CONECT N1 4 PT C1 H11 H12 CONECT N2 4 PT C2 H21 H22 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 N2 C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 1PT 23 HETSYN 1PT OXALIPLATIN HETNAM 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) FORMUL 1PT C6 H14 N2 Pt1 2+ RESIDUE 1PU 39 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C6 N5 H2 CONECT C3 3 C1 C7 C8 CONECT C7 3 C3 N5 O13 CONECT C6 4 C2 C12 H61 H62 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 C22 CONECT C21 3 C19 C23 H21 CONECT C22 3 N20 C23 H22 CONECT C23 3 C21 C22 H23 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1PU 39 HETSYN 1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN- HETSYN 2 1PU 2-YL)UREA HETNAM 1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA FORMUL 1PU C17 H16 N4 O2 RESIDUE 1PV 64 CONECT C1 4 N2 H1 H2 H3 CONECT C3 3 C5 O4 N2 CONECT C5 3 C3 C6 C29 CONECT C6 3 C5 C33 O7 CONECT C8 3 C9 C29 O7 CONECT C9 3 C8 C10 H4 CONECT C13 3 C22 C12 C14 CONECT C15 3 C16 C14 H5 CONECT C16 3 C15 C20 B17 CONECT O19 2 B17 H6 CONECT C20 3 C16 C22 F21 CONECT C22 3 C13 C20 H7 CONECT C24 4 S23 H8 H9 H10 CONECT C27 3 C28 C30 C10 CONECT C28 3 C27 C29 H11 CONECT C29 3 C5 C8 C28 CONECT C30 4 C27 C31 C32 H12 CONECT C31 4 C30 C32 H13 H14 CONECT C32 4 C30 C31 H15 H16 CONECT C33 3 C6 C34 C39 CONECT C34 3 C33 C35 H17 CONECT C35 3 C34 C36 H18 CONECT C36 3 C35 F37 C38 CONECT F37 1 C36 CONECT C38 3 C36 C39 H19 CONECT C39 3 C33 C38 H20 CONECT O7 2 C6 C8 CONECT O4 1 C3 CONECT N2 3 C1 C3 H21 CONECT C10 3 C9 C27 N11 CONECT N11 3 C10 S23 C12 CONECT S23 4 C24 N11 O25 O26 CONECT O25 1 S23 CONECT O26 1 S23 CONECT C12 4 C13 N11 H22 H23 CONECT F21 1 C20 CONECT B17 3 C16 O19 O18 CONECT O18 2 B17 H24 CONECT C14 3 C13 C15 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 O19 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C28 CONECT H12 1 C30 CONECT H13 1 C31 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C34 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C39 CONECT H21 1 N2 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 O18 CONECT H25 1 C14 END HET 1PV 64 HETSYN 1PV GSK5852 HETNAM 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamo HETNAM 2 1PV yl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-f HETNAM 3 1PV luorophenyl]boronic acid FORMUL 1PV C27 H25 B1 F2 N2 O6 S1 RESIDUE 1PW 68 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAL H4 H5 CONECT CAL 4 CAJ CAN H6 H7 CONECT CAN 4 CAL CAP H8 H9 CONECT CAP 4 CAN CAR H10 H11 CONECT CAR 4 CAP CAT H12 H13 CONECT CAT 4 CAR CAU H14 H15 CONECT CAU 4 CAT CAS H16 H17 CONECT CAS 4 CAU CAQ H18 H19 CONECT CAQ 4 CAS CAO H20 H21 CONECT CAO 4 CAQ CAM H22 H23 CONECT CAM 4 CAO CAK H24 H25 CONECT CAK 4 CAM CAH H26 H27 CONECT CAH 3 CAK CAI H28 CONECT CAI 3 CAH CAZ H29 CONECT CAZ 4 CAI OAE CBA H30 CONECT OAE 2 CAZ H31 CONECT CBA 4 CAZ NAW CAV H32 CONECT NAW 3 CBA CAY H33 CONECT CAY 3 NAW CAB OAC CONECT CAB 4 CAY H34 H35 H36 CONECT OAC 1 CAY CONECT CAV 4 CBA OAX H37 H38 CONECT OAX 2 CAV PBB CONECT PBB 4 OAX OAF OAG OAD CONECT OAF 2 PBB H39 CONECT OAG 1 PBB CONECT OAD 2 PBB H40 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAK CONECT H27 1 CAK CONECT H28 1 CAH CONECT H29 1 CAI CONECT H30 1 CAZ CONECT H31 1 OAE CONECT H32 1 CBA CONECT H33 1 NAW CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAB CONECT H37 1 CAV CONECT H38 1 CAV xxCONECT H39 1 OAF xxCONECT H40 1 OAD END HET 1PW 68 HETNAM 1PW (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl d HETNAM 2 1PW ihydrogen phosphate FORMUL 1PW C20 H40 N1 O6 P1 RESIDUE 1PX 110 CONECT CAB 4 CAK H1 H2 H3 CONECT CAK 4 CAB CAN H4 H5 CONECT CAN 4 CAK CAQ H6 H7 CONECT CAQ 4 CAN CAT H8 H9 CONECT CAT 4 CAQ CAW H10 H11 CONECT CAW 4 CAT CAZ H12 H13 CONECT CAZ 4 CAW CBB H14 H15 CONECT CBB 4 CAZ CBC H16 H17 CONECT CBC 4 CBB CBD H18 H19 CONECT CBD 4 CBC CBE H20 H21 CONECT CBE 4 CBD CBF H22 H23 CONECT CBF 4 CBE CBG H24 H25 CONECT CBG 4 CBF CBH H26 H27 CONECT CBH 4 CBG CBI H28 H29 CONECT CBI 4 CBH CBM H30 H31 CONECT CBM 3 CBI OAC NBK CONECT OAC 1 CBM CONECT NBK 3 CBM CBO H32 CONECT CBO 4 NBK CBJ CBN H33 CONECT CBJ 4 CBO OBL H34 H35 CONECT OBL 2 CBJ PBP CONECT PBP 4 OBL OAF OAG OAD CONECT OAF 2 PBP H36 CONECT OAG 2 PBP H37 CONECT OAD 1 PBP CONECT CBN 4 CBO OAE CAI H38 CONECT OAE 2 CBN H39 CONECT CAI 3 CBN CAH H40 CONECT CAH 3 CAI CAL H41 CONECT CAL 4 CAH CAO H42 H43 CONECT CAO 4 CAL CAR H44 H45 CONECT CAR 4 CAO CAU H46 H47 CONECT CAU 4 CAR CAX H48 H49 CONECT CAX 4 CAU CBA H50 H51 CONECT CBA 4 CAX CAY H52 H53 CONECT CAY 4 CBA CAV H54 H55 CONECT CAV 4 CAY CAS H56 H57 CONECT CAS 4 CAV CAP H58 H59 CONECT CAP 4 CAS CAM H60 H61 CONECT CAM 4 CAP CAJ H62 H63 CONECT CAJ 4 CAM CAA H64 H65 CONECT CAA 4 CAJ H66 H67 H68 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAT CONECT H11 1 CAT CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAZ CONECT H15 1 CAZ CONECT H16 1 CBB CONECT H17 1 CBB CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBF CONECT H25 1 CBF CONECT H26 1 CBG CONECT H27 1 CBG CONECT H28 1 CBH CONECT H29 1 CBH CONECT H30 1 CBI CONECT H31 1 CBI CONECT H32 1 NBK CONECT H33 1 CBO CONECT H34 1 CBJ CONECT H35 1 CBJ xxCONECT H36 1 OAF xxCONECT H37 1 OAG CONECT H38 1 CBN CONECT H39 1 OAE CONECT H40 1 CAI CONECT H41 1 CAH CONECT H42 1 CAL CONECT H43 1 CAL CONECT H44 1 CAO CONECT H45 1 CAO CONECT H46 1 CAR CONECT H47 1 CAR CONECT H48 1 CAU CONECT H49 1 CAU CONECT H50 1 CAX CONECT H51 1 CAX CONECT H52 1 CBA CONECT H53 1 CBA CONECT H54 1 CAY CONECT H55 1 CAY CONECT H56 1 CAV CONECT H57 1 CAV CONECT H58 1 CAS CONECT H59 1 CAS CONECT H60 1 CAP CONECT H61 1 CAP CONECT H62 1 CAM CONECT H63 1 CAM CONECT H64 1 CAJ CONECT H65 1 CAJ CONECT H66 1 CAA CONECT H67 1 CAA CONECT H68 1 CAA END HET 1PX 110 HETNAM 1PX (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en- HETNAM 2 1PX 1-yl dihydrogen phosphate FORMUL 1PX C34 H68 N1 O6 P1 RESIDUE 1PY 20 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 1 CA CONECT CA 3 O CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 O1 O2 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 1PY 20 HETNAM 1PY 2-OXO-3-PHENYLPROPIONIC ACID FORMUL 1PY C9 H8 O3 RESIDUE 1PZ 98 CONECT CAS 4 CAF H1 H2 H3 CONECT CAF 4 CAS CAG H4 H5 CONECT CAG 4 CAF CAH H6 H7 CONECT CAH 4 CAG CAI H8 H9 CONECT CAI 4 CAH CAJ H10 H11 CONECT CAJ 4 CAI CAK H12 H13 CONECT CAK 4 CAJ CAL H14 H15 CONECT CAL 4 CAK CAM H16 H17 CONECT CAM 4 CAL CAN H18 H19 CONECT CAN 4 CAM CAO H20 H21 CONECT CAO 4 CAN CAP H22 H23 CONECT CAP 4 CAO CAQ H24 H25 CONECT CAQ 4 CAP CAE H26 H27 CONECT CAE 3 CAQ CAD H28 CONECT CAD 3 CAE CAC H30 CONECT CAC 4 CAD OAR CAB H32 CONECT OAR 2 CAC H33 CONECT CAB 4 CAC CAA NAW H34 CONECT CAA 4 CAB OBB H35 H36 CONECT OBB 2 CAA PAX CONECT PAX 4 OBB OAZ OBA OAY CONECT OAZ 1 PAX CONECT OBA 2 PAX H37 CONECT OAY 2 PAX H38 CONECT NAW 3 CAB CAU H39 CONECT CAU 3 NAW OAV CAT CONECT OAV 1 CAU CONECT CAT 4 CAU CBC H40 H41 CONECT CBC 4 CAT CBD H42 H43 CONECT CBD 4 CBC CBE H44 H45 CONECT CBE 4 CBD CBF H46 H47 CONECT CBF 4 CBE CBG H48 H49 CONECT CBG 4 CBF CBH H50 H51 CONECT CBH 4 CBG CBI H52 H53 CONECT CBI 4 CBH CBJ H54 H55 CONECT CBJ 4 CBI CBK H56 H57 CONECT CBK 4 CBJ CBL H58 H59 CONECT CBL 4 CBK H60 H61 H62 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAS CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAN CONECT H21 1 CAN CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAE CONECT H30 1 CAD CONECT H32 1 CAC CONECT H33 1 OAR CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA xxCONECT H37 1 OBA xxCONECT H38 1 OAY CONECT H39 1 NAW CONECT H40 1 CAT CONECT H41 1 CAT CONECT H42 1 CBC CONECT H43 1 CBC CONECT H44 1 CBD CONECT H45 1 CBD CONECT H46 1 CBE CONECT H47 1 CBE CONECT H48 1 CBF CONECT H49 1 CBF CONECT H50 1 CBG CONECT H51 1 CBG CONECT H52 1 CBH CONECT H53 1 CBH CONECT H54 1 CBI CONECT H55 1 CBI CONECT H56 1 CBJ CONECT H57 1 CBJ CONECT H58 1 CBK CONECT H59 1 CBK CONECT H60 1 CBL CONECT H61 1 CBL CONECT H62 1 CBL END HET 1PZ 98 HETNAM 1PZ (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1- HETNAM 2 1PZ yl dihydrogen phosphate FORMUL 1PZ C30 H60 N1 O6 P1 RESIDUE 1Q0 114 CONECT CAB 4 CAM H1 H2 H3 CONECT CAM 4 CAB CAR H4 H5 CONECT CAR 4 CAM CAW H6 H65 CONECT CAW 4 CAR CBB H7 H66 CONECT CBB 4 CAW CBE H8 H67 CONECT CBE 4 CBB CBG H9 H68 CONECT CBG 4 CBE CBH H10 H11 CONECT CBH 4 CBG CBF H12 H13 CONECT CBF 4 CBH CBC H14 H15 CONECT CBC 4 CBF CAZ H16 H17 CONECT CAZ 4 CBC CAU H18 H19 CONECT CAU 4 CAZ CAP H20 H21 CONECT CAP 4 CAU CAJ H22 H23 CONECT CAJ 3 CAP CAK H24 CONECT CAK 3 CAJ CBP H26 CONECT CBP 4 CAK OAE CBQ H25 CONECT OAE 2 CBP H27 CONECT CBQ 4 CBP CBL NBM H28 CONECT CBL 4 CBQ OBN H29 H30 CONECT OBN 2 CBL PBR CONECT PBR 4 OBN OAF OAG OAD CONECT OAF 2 PBR H31 CONECT OAG 1 PBR CONECT OAD 2 PBR H32 CONECT NBM 3 CBQ CBO H33 CONECT CBO 3 NBM OAC CBK CONECT OAC 1 CBO CONECT CBK 4 CBO CBJ H34 H35 CONECT CBJ 4 CBK CBI H36 H69 CONECT CBI 4 CBJ CBD H37 H70 CONECT CBD 4 CBI CAY H38 H39 CONECT CAY 4 CBD CAT H40 H41 CONECT CAT 4 CAY CAO H42 H43 CONECT CAO 4 CAT CAI H44 H45 CONECT CAI 3 CAO CAH H46 CONECT CAH 3 CAI CAN H48 CONECT CAN 4 CAH CAS H50 H51 CONECT CAS 4 CAN CAX H52 H53 CONECT CAX 4 CAS CBA H54 H55 CONECT CBA 4 CAX CAV H56 H47 CONECT CAV 4 CBA CAQ H57 H49 CONECT CAQ 4 CAV CAL H58 H59 CONECT CAL 4 CAQ CAA H60 H61 CONECT CAA 4 CAL H62 H63 H64 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAR CONECT H7 1 CAW CONECT H8 1 CBB CONECT H9 1 CBE CONECT H10 1 CBG CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBH CONECT H14 1 CBF CONECT H15 1 CBF CONECT H16 1 CBC CONECT H17 1 CBC CONECT H18 1 CAZ CONECT H19 1 CAZ CONECT H20 1 CAU CONECT H21 1 CAU CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAJ CONECT H26 1 CAK CONECT H28 1 CBQ CONECT H29 1 CBL CONECT H30 1 CBL xxCONECT H31 1 OAF xxCONECT H32 1 OAD CONECT H33 1 NBM CONECT H34 1 CBK CONECT H35 1 CBK CONECT H36 1 CBJ CONECT H37 1 CBI CONECT H38 1 CBD CONECT H39 1 CBD CONECT H40 1 CAY CONECT H41 1 CAY CONECT H42 1 CAT CONECT H43 1 CAT CONECT H44 1 CAO CONECT H45 1 CAO CONECT H46 1 CAI CONECT H48 1 CAH CONECT H50 1 CAN CONECT H51 1 CAN CONECT H52 1 CAS CONECT H53 1 CAS CONECT H54 1 CAX CONECT H55 1 CAX CONECT H56 1 CBA CONECT H57 1 CAV CONECT H58 1 CAQ CONECT H59 1 CAQ CONECT H60 1 CAL CONECT H61 1 CAL CONECT H62 1 CAA CONECT H63 1 CAA CONECT H64 1 CAA CONECT H65 1 CAR CONECT H66 1 CAW CONECT H67 1 CBB CONECT H68 1 CBE CONECT H25 1 CBP CONECT H27 1 OAE CONECT H69 1 CBJ CONECT H70 1 CBI CONECT H47 1 CBA CONECT H49 1 CAV END HET 1Q0 114 HETNAM 1Q0 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octad HETNAM 2 1Q0 ec-4-en-1-yl dihydrogen phosphate FORMUL 1Q0 C36 H70 N1 O6 P1 RESIDUE 1Q3 39 CONECT C1 4 C2 C8 H1 H2 CONECT C2 3 C1 N3 H3 CONECT N3 2 C2 C5 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 N12 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 N10 N19 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 C13 CONECT N12 2 C7 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 N15 H4 CONECT N15 3 C14 N17 H5 CONECT N17 2 N15 C18 CONECT C18 3 C13 N17 H6 CONECT N19 3 C9 C20 H7 CONECT C20 4 N19 C21 C24 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 4 C21 C23 H11 H12 CONECT C23 4 C22 C24 H13 H14 CONECT C24 4 C20 C23 C25 H15 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C14 CONECT H5 1 N15 CONECT H6 1 C18 CONECT H7 1 N19 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1Q3 39 HETNAM 1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido HETNAM 2 1Q3 [3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile FORMUL 1Q3 C16 H15 N7 O1 RESIDUE 1Q4 34 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 N3 H3 CONECT N3 3 C2 C5 H2 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 N12 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 N10 N13 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 H4 CONECT N12 2 C7 C11 CONECT N13 3 C9 C14 H5 CONECT C14 4 N13 C15 C19 H6 CONECT C15 4 C14 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C11 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H2 1 N3 END HET 1Q4 34 HETNAM 1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one FORMUL 1Q4 C13 H16 N4 O1 RESIDUE 1Q5 54 CONECT C18 4 C13 H1 H2 H3 CONECT C20 4 C23 C21 N19 H4 CONECT C1 3 C6 C2 O10 CONECT C17 4 C16 H5 H6 H7 CONECT C16 3 C17 C15 C11 CONECT C15 3 C16 C14 N19 CONECT C14 3 C15 C13 H8 CONECT C13 3 C18 C14 N12 CONECT C11 3 C16 N12 O10 CONECT C6 3 C1 C8 C5 CONECT C7 4 C4 H9 H10 H11 CONECT C8 4 C6 H12 H13 H14 CONECT C9 4 C2 H15 H16 H17 CONECT C5 3 C6 C4 H18 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 C2 H19 CONECT C2 3 C1 C9 C3 CONECT C24 4 C23 H20 H21 H22 CONECT C23 4 C20 C24 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C21 H27 H28 H29 CONECT N19 3 C20 C15 H30 CONECT N12 2 C13 C11 CONECT O10 2 C1 C11 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C20 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C14 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C5 CONECT H19 1 C3 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 N19 END HET 1Q5 54 HETNAM 1Q5 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy) HETNAM 2 1Q5 pyridin-4-amine FORMUL 1Q5 C21 H30 N2 O1 RESIDUE 1Q6 49 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 O29 H8 H9 CONECT O29 2 C28 C11 CONECT C11 4 O29 C12 C10 H10 CONECT C12 4 C11 N13 H11 H12 CONECT N13 3 C12 H13 H14 CONECT C10 4 C11 O09 H16 H17 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H18 H19 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H20 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H21 H22 CONECT C03 3 C02 C04 H23 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 H24 H25 H26 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H14 1 N13 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 C05 CONECT H21 1 N02 CONECT H22 1 N02 CONECT H23 1 C03 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C07 END HET 1Q6 49 HETNAM 1Q6 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl) HETNAM 2 1Q6 }bis(4-methylpyridin-2-amine) FORMUL 1Q6 C17 H25 N5 O2 RESIDUE 1Q7 49 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C15 CONECT C15 4 C26 O14 H8 H9 CONECT O14 2 C15 C11 CONECT C11 4 O14 C12 C10 H10 CONECT C12 4 C11 N13 H11 H12 CONECT N13 3 C12 H13 H14 CONECT C10 4 C11 O09 H16 H17 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H18 H19 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H20 H21 CONECT C03 3 C02 C04 H22 CONECT C05 3 C06 C04 H23 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H24 H25 H26 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H14 1 N13 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 N02 CONECT H21 1 N02 CONECT H22 1 C03 CONECT H23 1 C05 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C07 END HET 1Q7 49 HETNAM 1Q7 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl) HETNAM 2 1Q7 }bis(4-methylpyridin-2-amine) FORMUL 1Q7 C17 H25 N5 O2 RESIDUE 1Q8 20 CONECT O6 1 C2 CONECT C2 3 O6 N5 C1 CONECT N5 3 C2 C9 H1 CONECT C9 4 N5 O11 H2 H3 CONECT O11 2 C9 H4 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C8 H5 CONECT C8 3 C4 C10 H6 CONECT C10 3 C8 C7 H7 CONECT C7 3 C10 C3 H8 CONECT C3 3 C1 C7 H9 CONECT H1 1 N5 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 O11 CONECT H5 1 C4 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C3 END HET 1Q8 20 HETNAM 1Q8 N-(hydroxymethyl)benzamide FORMUL 1Q8 C8 H9 N1 O2 RESIDUE 1Q9 35 CONECT C1 3 N1 N3 N6 CONECT C2 4 N6 CG H1 H2 CONECT N1 3 C1 N5 H3 CONECT C3 4 O1 C4 H4 H5 CONECT O1 2 C3 CD2 CONECT C4 4 C3 H6 H7 H8 CONECT N3 2 C1 N4 CONECT N4 2 N3 N5 CONECT N5 2 N1 N4 CONECT N6 3 C1 C2 H9 CONECT CG 3 C2 CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CE1 3 CD1 CZ CL1 CONECT CZ 3 CE1 CE2 H11 CONECT CE2 3 CZ CD2 CL2 CONECT CD2 3 O1 CG CE2 CONECT CL1 4 CE1 H12 H13 H14 CONECT CL2 4 CE2 H15 H16 H17 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N6 CONECT H10 1 CD1 CONECT H11 1 CZ CONECT H12 1 CL1 CONECT H13 1 CL1 CONECT H14 1 CL1 CONECT H15 1 CL2 CONECT H16 1 CL2 CONECT H17 1 CL2 END HET 1Q9 35 HETNAM 1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine FORMUL 1Q9 C12 H17 N5 O1 RESIDUE 1QA 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C27 CONECT C3 3 C2 N4 H2 CONECT C7 3 C5 N8 S11 CONECT C9 3 C10 C12 N8 CONECT C10 3 C9 S11 H3 CONECT C12 4 C9 C13 H4 H5 CONECT C13 3 C12 N14 O25 CONECT C15 4 C16 C19 N14 H6 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H7 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C24 3 C19 C23 H11 CONECT C27 2 C2 N28 CONECT N4 2 C3 C5 CONECT C5 3 C7 N4 C6 CONECT C6 3 C1 C5 O26 CONECT N8 2 C7 C9 CONECT S11 2 C7 C10 CONECT N14 3 C13 C15 H12 CONECT O18 1 C16 CONECT C23 3 C22 C24 H13 CONECT O25 1 C13 CONECT O26 2 C6 H14 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 O17 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 N14 CONECT H13 1 C23 CONECT H14 1 O26 END HET 1QA 42 HETNAM 1QA (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4 HETNAM 2 1QA -yl]acetyl}amino)(phenyl)ethanoic acid FORMUL 1QA C19 H14 N4 O4 S1 RESIDUE 1QB 26 CONECT O13 1 C11 CONECT C11 3 O13 C12 N10 CONECT C12 4 C11 H1 H2 H3 CONECT N10 3 C11 C7 H4 CONECT C7 3 N10 C3 C9 CONECT C3 4 C7 C1 H5 H6 CONECT C9 3 C7 C5 H7 CONECT C5 4 C9 C2 H8 H9 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C8 H10 CONECT C8 3 C6 C4 H11 CONECT C4 4 C8 C1 H12 H13 CONECT C1 3 C3 C2 C4 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 N10 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C9 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C4 CONECT H13 1 C4 END HET 1QB 26 HETNAM 1QB N-(4,7-dihydro-1H-inden-6-yl)acetamide FORMUL 1QB C11 H13 N1 O1 RESIDUE 1QG 44 CONECT N3 2 C13 C14 CONECT C4 3 N2 C3 C5 CONECT N2 2 C4 N1 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H8 CONECT C13 3 N3 C12 H11 CONECT C8 3 C7 C9 F1 CONECT C18 4 C19 O1 H15 H16 CONECT C16 4 C14 C17 N4 H1 CONECT C19 4 C18 N4 H17 H18 CONECT C1 4 N1 H3 H4 H2 CONECT N1 3 N2 C1 C2 CONECT C2 3 N1 C3 H5 CONECT C3 3 C4 C2 C11 CONECT C5 3 C4 C6 C10 CONECT C10 3 C9 C5 H9 CONECT F1 1 C8 CONECT C11 3 C3 C12 C15 CONECT C12 3 C13 C11 H10 CONECT C14 3 N3 C16 C15 CONECT C15 3 C11 C14 H12 CONECT C17 4 C16 O1 H14 H13 CONECT O1 2 C18 C17 CONECT N4 3 C16 C19 H19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C9 CONECT H11 1 C13 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H1 1 C16 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H12 1 C15 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H19 1 N4 END HET 1QG 44 HETNAM 1QG (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl] HETNAM 2 1QG pyridin-2-yl}morpholine FORMUL 1QG C19 H19 F1 N4 O1 RESIDUE 1QJ 32 CONECT N3 2 C13 C12 CONECT C4 3 C3 C5 H4 CONECT N2 2 C7 N1 CONECT C7 3 N2 C6 C8 CONECT C6 3 C7 C1 C5 CONECT C9 3 C8 N1 H6 CONECT C13 3 N3 C14 C15 CONECT C8 3 C7 C9 C10 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C4 C2 F1 CONECT C5 3 C4 C6 H5 CONECT N1 3 N2 C9 H1 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 H7 CONECT C12 3 N3 C11 H8 CONECT C14 3 C13 C10 H9 CONECT C15 4 C13 O1 H10 H11 CONECT O1 2 C15 H12 CONECT F1 1 C3 CONECT H4 1 C4 CONECT H6 1 C9 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 O1 END HET 1QJ 32 HETNAM 1QJ {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}met HETNAM 2 1QJ hanol FORMUL 1QJ C15 H12 F1 N3 O1 RESIDUE 1QK 58 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C11 H2 CONECT C13 4 N12 C14 H3 H4 CONECT C15 3 C14 C16 H5 CONECT C17 3 C16 N18 H6 CONECT C22 4 N21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 N21 C25 C27 H11 CONECT C28 4 C27 O29 H12 H13 CONECT C01 4 C02 H14 H15 H16 CONECT C02 4 C01 C03 H17 H18 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 H19 CONECT N05 2 C04 N06 CONECT N06 3 N05 C07 C11 CONECT C07 3 C03 N06 N08 CONECT N08 2 C07 C09 CONECT C09 3 C10 N08 N21 CONECT C11 3 C10 N12 N06 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 C17 H20 CONECT N18 3 C17 C19 O20 CONECT C19 3 C14 N18 H21 CONECT O20 2 N18 H22 CONECT N21 3 C22 C26 C09 CONECT C23 4 C22 C24 H23 H24 CONECT C25 4 C24 C26 H25 H26 CONECT C27 4 C26 C28 H27 H28 CONECT O29 2 C28 H29 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C01 CONECT H17 1 C02 CONECT H18 1 C02 CONECT H19 1 C04 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 O20 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 O29 END HET 1QK 58 HETNAM 1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]p HETNAM 2 1QK yrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyr HETNAM 3 1QK idinium FORMUL 1QK C21 H29 N6 O2 1+ RESIDUE 1QM 41 CONECT N3 3 N2 C13 C12 CONECT C4 3 C1 C5 C12 CONECT N2 2 N3 C5 CONECT C7 3 C6 C8 H3 CONECT C6 3 C7 C5 C11 CONECT C9 3 C8 C10 F1 CONECT C13 4 N3 H8 H10 H9 CONECT C8 3 C7 C9 H4 CONECT C18 4 C14 N4 H17 H16 CONECT C16 4 O1 C17 H11 H12 CONECT C1 3 C4 C2 C15 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 N1 H2 CONECT N1 2 C3 C14 CONECT C5 3 C4 N2 C6 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT F1 1 C9 CONECT C12 3 N3 C4 H7 CONECT C14 3 C18 N1 C15 CONECT C15 3 C1 C14 O1 CONECT O1 2 C16 C15 CONECT N4 3 C18 C17 H13 CONECT C17 4 C16 N4 H14 H15 CONECT H3 1 C7 CONECT H8 1 C13 CONECT H10 1 C13 CONECT H9 1 C13 CONECT H4 1 C8 CONECT H17 1 C18 CONECT H16 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H13 1 N4 CONECT H14 1 C17 CONECT H15 1 C17 END HET 1QM 41 HETNAM 1QM 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5 HETNAM 2 1QM -tetrahydropyrido[2,3-f][1,4]oxazepine FORMUL 1QM C18 H17 F1 N4 O1 RESIDUE 1QN 39 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H3 CONECT N2 3 N3 C16 C14 CONECT C7 3 C13 C8 C11 CONECT C6 3 C1 C5 H4 CONECT C9 3 C8 N1 H6 CONECT C13 3 C7 C12 C14 CONECT C8 3 C7 C9 H5 CONECT C16 4 N2 H13 H12 H14 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F1 CONECT C3 3 C4 C2 H2 CONECT C5 3 C4 C6 C12 CONECT F1 1 C2 CONECT N1 2 C9 C10 CONECT C10 3 N1 C11 C15 CONECT C11 3 C7 C10 H7 CONECT C12 3 N3 C13 C5 CONECT C14 3 N2 C13 H8 CONECT C15 4 C10 N4 H9 H10 CONECT N4 3 C15 C17 H11 CONECT C17 4 N4 H15 H16 H17 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H6 1 C9 CONECT H5 1 C8 CONECT H13 1 C16 CONECT H12 1 C16 CONECT H14 1 C16 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N4 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C17 END HET 1QN 39 HETNAM 1QN 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyrid HETNAM 2 1QN in-2-yl}-N-methylmethanamine FORMUL 1QN C17 H17 F1 N4 RESIDUE 1QO 34 CONECT N1 3 C2 C1 H3 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C5 CONECT C4 3 C5 C3 H5 CONECT N4 2 C9 C10 CONECT C5 3 N3 C4 C6 CONECT C6 3 C5 C7 C10 CONECT C11 3 C12 C1 C16 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C1 4 N1 C11 H2 H1 CONECT N2 2 C2 C3 CONECT C3 3 C4 N2 H4 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 N4 C8 H8 CONECT C10 3 N4 C6 H9 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT H3 1 N1 CONECT H5 1 C4 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H4 1 C3 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 END HET 1QO 34 HETNAM 1QO N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine FORMUL 1QO C16 H14 N4 RESIDUE 1QP 24 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H1 H2 CONECT C10 4 C9 H3 H4 H5 CONECT C2 3 C1 C8 C3 CONECT C8 3 C2 N2 H6 CONECT N2 2 C8 N1 CONECT N1 3 N2 C3 C7 CONECT C3 3 C2 N1 C4 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C3 C5 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C4 END HET 1QP 24 HETNAM 1QP ethyl pyrazolo[1,5-a]pyridine-3-carboxylate FORMUL 1QP C10 H10 N2 O2 RESIDUE 1QQ 19 CONECT C42 3 C44 O43 OXT CONECT C44 3 C42 C46 O45 CONECT C46 4 C44 C48 C47 H46 CONECT C48 4 C46 H481 H482 H483 CONECT C47 4 C46 C49 H471 H472 CONECT C49 4 C47 H491 H492 H493 CONECT O45 1 C44 CONECT O43 1 C42 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT OXT 2 C42 HXT CONECT HXT 1 OXT END HET 1QQ 19 HETNAM 1QQ (3S)-3-methyl-2-oxopentanoic acid FORMUL 1QQ C6 H10 O3 RESIDUE 1QR 50 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 C18 CONECT C17 3 C16 C18 H5 CONECT C26 4 C25 C27 H6 H7 CONECT C28 4 C27 C29 H8 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S21 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 N19 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 C17 N15 H15 CONECT C18 3 C13 C17 N19 CONECT N19 3 C11 C18 H16 CONECT S21 4 C3 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C25 C29 CONECT C25 4 C26 N24 H17 H18 CONECT C27 4 C26 C28 H19 H20 CONECT C29 4 C28 N24 H21 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C17 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 N19 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 END HET 1QR 50 HETNAM 1QR N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]p HETNAM 2 1QR yridine-2-carboxamide FORMUL 1QR C20 H22 N4 O3 S1 RESIDUE 1QS 45 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 H5 CONECT C17 3 C16 N18 H6 CONECT C24 3 C23 C25 H7 CONECT C26 3 C25 C27 H8 CONECT C28 3 C23 C27 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C19 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 N15 N18 CONECT N15 2 C14 C16 CONECT C16 3 C17 N15 H14 CONECT N18 3 C17 C14 C19 CONECT C19 3 C11 N18 H15 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C24 C28 S20 CONECT C25 3 C24 C26 F30 CONECT C27 3 C26 C28 F29 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C16 CONECT H15 1 C19 END HET 1QS 45 HETNAM 1QS N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a HETNAM 2 1QS ]pyridine-6-carboxamide FORMUL 1QS C21 H15 F2 N3 O3 S1 RESIDUE 1QT 81 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C24 O3 CONECT C24 4 C1 C23 H7 H8 CONECT O3 2 C1 C26 CONECT C26 3 O3 C27 C25 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C31 C30 CONECT C31 4 C29 C32 H11 H12 CONECT C32 4 C31 H13 H14 H15 CONECT C30 3 C29 C25 H16 CONECT C25 3 C26 C30 C23 CONECT C23 4 C24 C25 N2 H17 CONECT N2 3 C23 C22 H18 CONECT C22 4 N2 C21 H20 H21 CONECT C21 4 C22 O2 C5 H22 CONECT O2 2 C21 H23 CONECT C5 4 C21 C20 N1 H24 CONECT C20 4 C5 C18 H25 H26 CONECT C18 3 C20 C19 C17 CONECT C19 3 C18 C14 H27 CONECT C17 3 C18 C16 H28 CONECT C16 3 C17 C15 H29 CONECT C15 3 C16 C14 H30 CONECT C14 3 C19 C15 C13 CONECT C13 4 C14 C12 H31 H32 CONECT C12 4 C13 C11 H33 H34 CONECT C11 4 C12 C10 H35 H36 CONECT C10 4 C11 C9 H37 H38 CONECT C9 4 C10 C8 H39 H40 CONECT C8 4 C9 C7 H41 H42 CONECT C7 4 C8 C6 H43 H44 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C5 C6 H45 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C30 CONECT H17 1 C23 CONECT H18 1 N2 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C21 CONECT H23 1 O2 CONECT H24 1 C5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C19 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C15 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C12 CONECT H34 1 C12 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C10 CONECT H38 1 C10 CONECT H39 1 C9 CONECT H40 1 C9 CONECT H41 1 C8 CONECT H42 1 C8 CONECT H43 1 C7 CONECT H44 1 C7 CONECT H45 1 N1 END HET 1QT 81 HETNAM 1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene HETNAM 2 1QT -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy HETNAM 3 1QT clo[11.3.1]heptadeca-1(17),13,15-trien-5-one FORMUL 1QT C32 H44 N2 O3 RESIDUE 1QU 81 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 N1 H5 H6 CONECT N1 3 C1 C4 C33 CONECT C33 3 N1 C13 C5 CONECT C13 3 C33 C12 H7 CONECT C5 3 C33 O4 N2 CONECT O4 1 C5 CONECT N2 3 C5 C6 C11 CONECT C6 4 N2 C7 C10 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 C6 C9 H15 H16 CONECT C11 3 N2 C12 H17 CONECT C12 3 C13 C11 C26 CONECT C26 3 C12 O2 N3 CONECT O2 1 C26 CONECT N3 3 C26 C27 H18 CONECT C27 4 N3 C31 C28 H19 CONECT C31 4 C27 C20 H20 H21 CONECT C20 3 C31 C21 C25 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C20 C24 H26 CONECT C28 4 C27 O3 C29 H27 CONECT O3 2 C28 H28 CONECT C29 4 C28 N4 H29 H30 CONECT N4 3 C29 C30 H31 CONECT C30 4 N4 C14 H33 H34 CONECT C14 3 C30 C15 C19 CONECT C15 3 C14 C16 H35 CONECT C19 3 C14 C18 H36 CONECT C18 3 C19 C17 H37 CONECT C17 3 C18 C16 H38 CONECT C16 3 C15 C17 C32 CONECT C32 4 C16 F2 F3 F1 CONECT F2 1 C32 CONECT F3 1 C32 CONECT F1 1 C32 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 N3 CONECT H19 1 C27 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C28 CONECT H28 1 O3 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N4 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C15 CONECT H36 1 C19 CONECT H37 1 C18 CONECT H38 1 C17 END HET 1QU 81 HETSYN 1QU N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)ben HETSYN 2 1QU zyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrol HETSYN 3 1QU idinyl)-1,6-dihydro-3-pyridinecarboxamide HETNAM 1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trif HETNAM 2 1QU luoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrr HETNAM 3 1QU olidin-1-yl)-1,6-dihydropyridine-3-carboxamide FORMUL 1QU C33 H37 F3 N4 O4 RESIDUE 1QV 19 CONECT C01 3 C02 C06 F01 CONECT C02 3 C01 C03 F02 CONECT C03 3 C02 C04 F03 CONECT C04 3 C03 C05 S02 CONECT C05 3 C04 C06 N01 CONECT C06 3 C01 C05 F04 CONECT C07 3 N01 S01 S02 CONECT F01 1 C01 CONECT F02 1 C02 CONECT F03 1 C03 CONECT F04 1 C06 CONECT N01 2 C05 C07 CONECT N02 3 S01 H1 H2 CONECT O01 1 S01 CONECT O02 1 S01 CONECT S01 4 C07 N02 O01 O02 CONECT S02 2 C04 C07 CONECT H1 1 N02 CONECT H2 1 N02 END HET 1QV 19 HETNAM 1QV 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide FORMUL 1QV C7 H2 F4 N2 O2 S2 RESIDUE 1QW 49 CONECT CH1 4 CH2 OH1 H1 H2 CONECT CH2 4 CH1 CH3 OH2 H3 CONECT CH3 4 CH2 OH3 H4 H5 CONECT OH1 2 CH1 C1 CONECT OH2 2 CH2 H6 CONECT OH3 2 CH3 H7 CONECT C1 3 OH1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT C4 4 C3 C5 H12 H29 CONECT C5 4 C4 C6 H13 H30 CONECT C6 4 C5 C7 H14 H25 CONECT C7 4 C6 C8 H15 H26 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H27 CONECT C11 4 C10 C12 H21 H28 CONECT C12 4 C11 H22 H23 H24 CONECT H1 1 CH1 CONECT H2 1 CH1 CONECT H3 1 CH2 CONECT H4 1 CH3 CONECT H5 1 CH3 CONECT H6 1 OH2 CONECT H7 1 OH3 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C10 CONECT H28 1 C11 CONECT H29 1 C4 CONECT H30 1 C5 END HET 1QW 49 HETSYN 1QW 1-Lauroyl-rac-glycerol HETNAM 1QW (2R)-2,3-dihydroxypropyl dodecanoate FORMUL 1QW C15 H30 O4 RESIDUE 1QX 54 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C10 H4 H5 CONECT C10 4 C11 C9 H6 H7 CONECT C9 4 C10 C8 H8 H9 CONECT C8 4 C9 C7 H10 H11 CONECT C7 4 C8 C6 H12 H13 CONECT C6 4 C7 C5 H14 H15 CONECT C5 4 C6 C4 H16 H17 CONECT C4 4 C5 C3 H18 H19 CONECT C3 4 C4 C2 H20 H21 CONECT C2 4 C3 C1 H22 H23 CONECT C1 4 C2 O1 H24 H25 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H27 H28 CONECT C2H 4 C1H C3H H29 H30 CONECT C3H 4 C2H N1 H31 H32 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C3 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H27 1 C1H CONECT H28 1 C1H CONECT H29 1 C2H CONECT H30 1 C2H CONECT H31 1 C3H CONECT H32 1 C3H CONECT O3 2 P1 H26 xxCONECT H26 1 O3 END HET 1QX 54 HETNAM 1QX dodecyl hydrogen (S)-(3-azidopropyl)phosphonate FORMUL 1QX C15 H32 N3 O3 P1 RESIDUE 1QY 60 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 C9 H10 H11 CONECT C9 4 C10 C8 H12 H13 CONECT C8 4 C9 C7 H14 H15 CONECT C7 4 C8 C6 H16 H17 CONECT C6 4 C7 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 C5 C3 H22 H23 CONECT C3 4 C4 C2 H24 H25 CONECT C2 4 C3 C1 H26 H27 CONECT C1 4 C2 O1 H28 H29 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H31 H32 CONECT C2H 4 C1H C3H H33 H34 CONECT C3H 4 C2H N1 H35 H36 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C2 CONECT H27 1 C2 CONECT H28 1 C1 CONECT H29 1 C1 CONECT H31 1 C1H CONECT H32 1 C1H CONECT H33 1 C2H CONECT H34 1 C2H CONECT H35 1 C3H CONECT H36 1 C3H CONECT O3 2 P1 H30 xxCONECT H30 1 O3 END HET 1QY 60 HETNAM 1QY tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate FORMUL 1QY C17 H36 N3 O3 P1 RESIDUE 1QZ 57 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA C4 H4 H5 CONECT C4 3 CAQ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAD N1 CONECT NAD 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBF CONECT CBF 4 CAG CAC CAZ H10 CONECT CAC 4 CBF H11 H12 H13 CONECT CAZ 3 CBF CAP CAO CONECT CAP 3 CAZ CAY H14 CONECT CAO 3 CAZ CAX H15 CONECT CAX 3 CAO OAU CAN CONECT OAU 2 CAX CAB CONECT CAN 3 CAX CAY H16 CONECT CAY 3 CAP CAN CBC CONECT CBC 3 CAY CBE CAJ CONECT CBE 3 CBC CAL CBD CONECT CAL 3 CBE CAI H17 CONECT CAI 3 CAL NAR H18 CONECT NAR 2 CAI CAM CONECT CAM 3 NAR CBD H19 CONECT CBD 3 CBE CAM CAK CONECT CAK 3 CBD CAH H20 CONECT CAH 3 CAK CAJ H21 CONECT CAJ 3 CBC CAH H22 CONECT CAB 4 OAU H23 H24 H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 NAD CONECT H7 1 NAD CONECT H8 1 NAE CONECT H9 1 NAE CONECT H10 1 CBF CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAP CONECT H15 1 CAO CONECT H16 1 CAN CONECT H17 1 CAL CONECT H18 1 CAI CONECT H19 1 CAM CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAJ CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB END HET 1QZ 57 HETNAM 1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl HETNAM 2 1QZ ]but-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 1QZ C26 H25 N5 O1 RESIDUE 1R0 54 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 4 CAA C4 H4 H5 CONECT C4 3 CAP N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAC N1 CONECT NAC 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAE CONECT CAE 2 CAF CAQ CONECT CAQ 4 CAE CAW H10 H11 CONECT CAW 3 CAQ CAN CAM CONECT CAN 3 CAW CAZ H12 CONECT CAM 3 CAW CAY H13 CONECT CAY 3 CAM OAU CAO CONECT OAU 2 CAY CAB CONECT CAB 4 OAU H14 H15 H16 CONECT CAO 3 CAY CAZ H17 CONECT CAZ 3 CAN CAO CBC CONECT CBC 3 CAZ CBE CAI CONECT CBE 3 CBC CAK CBD CONECT CAK 3 CBE CAH H18 CONECT CAH 3 CAK NAR H19 CONECT NAR 2 CAH CAL CONECT CAL 3 NAR CBD H20 CONECT CBD 3 CBE CAL CAJ CONECT CAJ 3 CBD CAG H21 CONECT CAG 3 CAJ CAI H22 CONECT CAI 3 CBC CAG H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 NAC CONECT H7 1 NAC CONECT H8 1 NAD CONECT H9 1 NAD CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAO CONECT H18 1 CAK CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 CAJ CONECT H22 1 CAG CONECT H23 1 CAI END HET 1R0 54 HETNAM 1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop HETNAM 2 1R0 -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 1R0 C25 H23 N5 O1 RESIDUE 1R1 66 CONECT C16 4 C15 H1 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C12 C10 H12 H13 CONECT C10 4 C11 C9 H14 H15 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C7 H18 H19 CONECT C7 4 C8 C6 H20 H21 CONECT C6 4 C7 C5 H22 H23 CONECT C5 4 C6 C4 H24 H25 CONECT C4 4 C5 C3 H26 H27 CONECT C3 4 C4 C2 H28 H29 CONECT C2 4 C3 C1 H30 H31 CONECT C1 4 C2 O1 H32 H33 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H35 H36 CONECT C2H 4 C1H C3H H37 H38 CONECT C3H 4 C2H N1 H39 H40 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H35 1 C1H CONECT H36 1 C1H CONECT H37 1 C2H CONECT H38 1 C2H CONECT H39 1 C3H CONECT H40 1 C3H CONECT O3 2 P1 H34 xxCONECT H34 1 O3 END HET 1R1 66 HETNAM 1R1 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate FORMUL 1R1 C19 H40 N3 O3 P1 RESIDUE 1R4 54 CONECT O01 1 C02 CONECT C02 3 O01 C03 N28 CONECT C03 4 C02 N04 C14 H031 CONECT N04 3 C03 C05 H041 CONECT C05 3 N04 C06 O13 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 C08 H072 H071 CONECT C08 4 C07 C09 N01 H081 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H1 CONECT O13 1 C05 CONECT C14 4 C03 S15 H141 H142 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H161 H162 CONECT C17 3 C16 C18 O27 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 N22 C25 CONECT N22 3 C21 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT C25 3 C21 C26 H251 CONECT C26 3 C18 C25 H261 CONECT O27 1 C17 CONECT N28 3 C02 C29 H281 CONECT C29 4 N28 C30 H292 H291 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H2 CONECT O32 1 C30 CONECT N01 3 C08 H01 H011 CONECT H031 1 C03 CONECT H041 1 N04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H1 1 O11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 N28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H2 1 O31 CONECT H01 1 N01 CONECT H011 1 N01 END HET 1R4 54 HETSYN 1R4 S-(4-nitrophenacyl)glutathione HETNAM 1R4 L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cys HETNAM 2 1R4 teinylglycine FORMUL 1R4 C18 H22 N4 O9 S1 RESIDUE 1R5 29 CONECT F 1 C10 CONECT C10 3 F C9 C11 CONECT C9 3 C10 C8 H1 CONECT C8 3 C9 C7 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C11 C7 H4 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C5 C13 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N C3 CONECT N 3 C4 C H6 CONECT C 3 N O C1 CONECT O 1 C CONECT C13 3 C6 C14 H7 CONECT C14 3 C13 C3 H8 CONECT C3 3 C4 C14 C2 CONECT C2 3 C3 C1 H9 CONECT C1 3 C C2 O1 CONECT O1 2 C1 H10 CONECT H1 1 C9 CONECT H2 1 C8 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C5 CONECT H6 1 N CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C2 CONECT H10 1 O1 END HET 1R5 29 HETNAM 1R5 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one FORMUL 1R5 C15 H10 F1 N1 O2 RESIDUE 1R6 82 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C19 O1 CONECT C19 4 C1 C18 H7 H8 CONECT O1 2 C1 C21 CONECT C21 3 O1 C22 C20 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C26 C25 CONECT C26 4 C24 C27 H11 H12 CONECT C27 4 C26 H13 H14 H15 CONECT C25 3 C24 C20 H16 CONECT C20 3 C21 C25 C18 CONECT C18 4 C19 C20 N2 H17 CONECT N2 3 C18 C17 H18 CONECT C17 4 N2 C16 H20 H21 CONECT C16 4 C17 O2 C12 H22 CONECT O2 2 C16 H23 CONECT C12 4 C16 C11 N1 H24 CONECT C11 4 C12 C9 H25 H26 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 C5 H27 CONECT C8 3 C9 C7 H28 CONECT C7 3 C8 C6 H29 CONECT C6 3 C7 C5 H30 CONECT C5 3 C10 C6 C13 CONECT C13 4 C5 C14 H31 H32 CONECT C14 4 C13 C15 H33 H34 CONECT C15 4 C14 C34 H35 H36 CONECT C34 4 C15 N3 H37 H38 CONECT N3 3 C34 C33 C32 CONECT C33 3 N3 C29 H39 CONECT C32 3 N3 O4 C31 CONECT O4 1 C32 CONECT C31 3 C32 C30 H40 CONECT C30 3 C31 C29 H41 CONECT C29 3 C33 C30 C28 CONECT C28 3 C29 O3 N1 CONECT O3 1 C28 CONECT N1 3 C12 C28 H42 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C25 CONECT H17 1 C18 CONECT H18 1 N2 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 O2 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C10 CONECT H28 1 C8 CONECT H29 1 C7 CONECT H30 1 C6 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C15 CONECT H36 1 C15 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C33 CONECT H40 1 C31 CONECT H41 1 C30 CONECT H42 1 N1 END HET 1R6 82 HETNAM 1R6 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chrome HETNAM 2 1R6 ne-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-di HETNAM 3 1R6 azatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pe HETNAM 4 1R6 ntaene-14,18-dione FORMUL 1R6 C34 H41 N3 O4 RESIDUE 1R7 64 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 C18 CONECT C15 3 C14 N16 H5 CONECT C17 3 N16 C18 H6 CONECT C24 4 C23 C25 H7 H8 CONECT C28 4 C23 C27 H9 H10 CONECT C1 3 C6 C2 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H13 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C19 CONECT C12 3 C13 N11 H14 CONECT C14 3 C13 C15 H15 CONECT N16 2 C15 C17 CONECT C18 3 C13 C17 C19 CONECT C19 3 N11 C18 H16 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 4 C24 C28 S20 H17 CONECT C25 4 C24 N26 H18 H19 CONECT N26 3 C25 C27 C29 CONECT C27 4 C28 N26 H21 H22 CONECT C29 4 N26 C30 C34 H23 CONECT C30 4 C29 C31 H24 H25 CONECT C31 4 C30 O32 H26 H27 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H28 H29 CONECT C34 4 C29 C33 H30 H31 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 N8 CONECT H14 1 C12 CONECT H15 1 C14 CONECT H16 1 C19 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 END HET 1R7 64 HETNAM 1R7 N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfo HETNAM 2 1R7 nyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide FORMUL 1R7 C25 H30 N4 O4 S1 RESIDUE 1R8 78 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C12 O13 CONECT C12 4 C1 C11 H7 H8 CONECT O13 2 C1 C15 CONECT C15 3 O13 C16 C14 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C20 C19 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C19 3 C18 C14 H16 CONECT C14 3 C15 C19 C11 CONECT C11 4 C12 C14 N10 H17 CONECT N10 3 C11 C9 H18 CONECT C9 4 N10 C6 H20 H21 CONECT C6 4 C9 O8 C5 H22 CONECT O8 2 C6 H23 CONECT C5 4 C6 C22 N7 H24 CONECT C22 4 C5 C23 H25 H26 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H27 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H29 CONECT C26 3 C27 C25 H30 CONECT C25 3 C24 C26 C29 CONECT C29 4 C25 C30 H31 H32 CONECT C30 4 C29 C33 H33 H34 CONECT C33 4 C30 C34 H35 H36 CONECT C34 4 C33 C35 H37 H38 CONECT C35 4 C34 C36 H39 H40 CONECT C36 4 C35 C31 H41 H42 CONECT C31 3 C36 O32 N7 CONECT O32 1 C31 CONECT N7 3 C5 C31 H43 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C19 CONECT H17 1 C11 CONECT H18 1 N10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C6 CONECT H23 1 O8 CONECT H24 1 C5 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C24 CONECT H28 1 C28 CONECT H29 1 C27 CONECT H30 1 C26 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C35 CONECT H40 1 C35 CONECT H41 1 C36 CONECT H42 1 C36 CONECT H43 1 N7 END HET 1R8 78 HETNAM 1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene HETNAM 2 1R8 -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy HETNAM 3 1R8 clo[10.3.1]hexadeca-1(16),12,14-trien-5-one FORMUL 1R8 C31 H42 N2 O3 RESIDUE 1R9 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N26 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 H4 H5 H6 CONECT C8 3 C4 N9 O10 CONECT N9 3 C8 C11 H7 CONECT O10 1 C8 CONECT C11 4 N9 C12 C13 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C11 C12 H11 H12 CONECT C14 3 C15 N26 O27 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 N17 H13 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C20 CONECT S19 2 C15 C18 CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C20 C24 CL1 CONECT N26 3 C2 C14 H18 CONECT O27 1 C14 CONECT CL1 1 C25 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N9 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C16 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 N26 END HET 1R9 46 HETNAM 1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl HETNAM 2 1R9 phenyl]-1,3-thiazole-5-carboxamide FORMUL 1R9 C21 H18 Cl1 N3 O2 S1 RESIDUE 1RA 53 CONECT C1 3 C2 C6 C7 CONECT N10 3 C11 C8 H1 CONECT C11 4 N10 C12 C13 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C11 C12 H5 H6 CONECT N14 3 C16 C2 H7 CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C21 CONECT C19 3 C18 C23 H8 CONECT C2 3 C1 N14 C3 CONECT C20 3 C21 C22 H9 CONECT C21 3 C18 C20 H10 CONECT C22 3 C20 C23 C26 CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 C27 CONECT C25 3 N24 C26 H11 CONECT C26 3 C22 C25 H12 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C3 3 C2 C4 H13 CONECT C30 4 O29 C31 H14 H15 CONECT C31 4 C30 H16 H17 H18 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H19 CONECT C6 3 C1 C5 H20 CONECT C7 4 C1 H21 H22 H23 CONECT C8 3 N10 C4 O9 CONECT O9 1 C8 CONECT H1 1 N10 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 N14 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C3 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C7 END HET 1RA 53 HETNAM 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carba HETNAM 2 1RA moyl}-1H-indole-1-carboxylate FORMUL 1RA C23 H23 N3 O4 RESIDUE 1RB 37 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C7A C6 H7 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO23 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO22 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO23 1 O3' CONECT H2' 1 C2' CONECT HO22 1 O2' CONECT H1' 1 C1' END HET 1RB 37 HETSYN 1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE HETNAM 1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE FORMUL 1RB C12 H15 N2 O7 P1 RESIDUE 1RC 42 CONECT N1 3 C7 C8 C9 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C3 CONECT C7 4 N1 C6 H7 H7A CONECT C8 4 N1 C5 C16 H8 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 O2 CONECT C15 3 C10 C14 O1 CONECT C17 4 N2 C18 H17 H17A CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT C9 3 N1 C10 O3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 CL1 CONECT C14 3 C13 C15 H14 CONECT O1 2 C15 HO1 CONECT O2 2 C13 HO2 CONECT CL1 1 C12 CONECT O3 1 C9 CONECT C16 3 C8 N2 O4 CONECT N2 3 C17 C16 HN2 CONECT C18 4 C17 H18 H18A H18B CONECT O4 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 1RC 42 HETSYN 1RC (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoli HETSYN 2 1RC ne-1-carboxamide HETNAM 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl HETNAM 2 1RC -2,3-dihydro-1H-isoindole-1-carboxamide FORMUL 1RC C18 H17 Cl1 N2 O4 RESIDUE 1RD 71 CONECT O23 1 C22 CONECT C22 3 O23 O24 N21 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H1 H2 CONECT C26 3 C25 S30 C27 CONECT S30 2 C26 C29 CONECT C29 3 S30 N28 H3 CONECT N28 2 C29 C27 CONECT C27 3 C26 N28 H4 CONECT N21 3 C22 C20 H5 CONECT C20 4 N21 C19 H6 H7 CONECT C19 4 C20 C18 H8 H9 CONECT C18 4 C19 C17 H10 H11 CONECT C17 4 C18 N16 H12 H13 CONECT N16 3 C17 C14 H14 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C31 N12 H15 CONECT C31 4 C13 C33 C32 H16 CONECT C33 4 C31 H17 H18 H19 CONECT C32 4 C31 H20 H21 H22 CONECT N12 3 C13 C10 H23 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H24 H25 H26 CONECT C07 4 N08 C06 H27 H28 CONECT C06 3 C07 N05 C34 CONECT N05 2 C06 C04 CONECT C34 3 C06 S35 H29 CONECT S35 2 C34 C04 CONECT C04 3 N05 S35 C02 CONECT C02 4 C04 C03 C01 H30 CONECT C03 4 C02 H31 H32 H33 CONECT C01 4 C02 H34 H35 H36 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C29 CONECT H4 1 C27 CONECT H5 1 N21 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N16 CONECT H15 1 C13 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 N12 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C09 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C34 CONECT H30 1 C02 CONECT H31 1 C03 CONECT H32 1 C03 CONECT H33 1 C03 CONECT H34 1 C01 CONECT H35 1 C01 CONECT H36 1 C01 END HET 1RD 71 HETNAM 1RD N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 1RD arbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amin HETNAM 3 1RD o}butyl)-L-valinamide FORMUL 1RD C23 H36 N6 O4 S2 RESIDUE 1RE 62 CONECT CAC 4 CAY H1 H2 H3 CONECT CAY 4 CAC CAB CAF H4 CONECT CAB 4 CAY H5 H6 H7 CONECT CAF 4 CAY CAJ H8 H9 CONECT CAJ 4 CAF OAW H10 H11 CONECT OAW 2 CAJ CBE CONECT CBA 3 CAH CAI NAT CONECT CAH 3 CBA CAG H12 CONECT CAG 3 CAH CAZ H13 CONECT CAZ 3 CAG CBE CAE CONECT CBE 3 OAW CAZ CAI CONECT CAI 3 CBA CBE H14 CONECT CAE 2 CAZ NAD CONECT NAD 1 CAE CONECT NAT 3 CBA CBB H15 CONECT NAR 2 CBB CBD CONECT CBB 3 NAT NAR NAQ CONECT NAQ 2 CBB CBC CONECT CBC 3 NAQ NAS OAU CONECT NAS 2 CBC CBD CONECT CBD 3 NAR NAS OAX CONECT OAU 2 CBC CAA CONECT CAA 4 OAU H16 H17 H18 CONECT OAX 2 CBD CAM CONECT CAM 4 OAX CAP H19 H20 CONECT CAP 4 CAM NBF H21 H22 CONECT NBF 3 CAP CAO CAN CONECT CAO 4 NBF CAL H24 H25 CONECT CAL 4 CAO OAV H26 H27 CONECT OAV 2 CAL CAK CONECT CAK 4 OAV CAN H28 H29 CONECT CAN 4 NBF CAK H30 H31 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAY CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAF CONECT H9 1 CAF CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 CAI CONECT H15 1 NAT CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAP CONECT H22 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 CAK CONECT H29 1 CAK CONECT H30 1 CAN CONECT H31 1 CAN END HET 1RE 62 HETNAM 1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazi HETNAM 2 1RE n-2-yl}amino)-2-(3-methylbutoxy)benzonitrile FORMUL 1RE C22 H30 N6 O4 RESIDUE 1RG 60 CONECT C 3 O CA NAX CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT CAA 3 CAB OAC HAA CONECT CAB 4 CAA CAD CAE HAB CONECT OAC 1 CAA CONECT CAD 4 CAB CAH NAJ HAD CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAH 4 CAD CAI CAS HAH CONECT CAI 3 CAH SAK CAL CONECT NAJ 3 CAD CAL HNAJ CONECT SAK 2 CG CAI CONECT CAL 3 CAI NAJ CAM CONECT CAM 3 CAL OAT OAU CONECT CAS 4 CAH HAS HASA HASB CONECT OAT 1 CAM CONECT OAU 2 CAM HOAU CONECT NAX 3 C CAY HNAX CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB CBE CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT CBE 3 CBA OBF OBG CONECT OBF 2 CBE HOBF CONECT OBG 1 CBE CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HNAX 1 NAX CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOAU 1 OAU CONECT HOBF 1 OBF END HET 1RG 60 HETSYN 1RG ERTAPENEM, bound form PRE-ISOMERIZED HETNAM 1RG (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrro HETNAM 2 1RG lidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy HETNAM 3 1RG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL 1RG C22 H27 N3 O7 S1 RESIDUE 1RH 74 CONECT C28 4 O27 H1 H2 H3 CONECT O27 2 C28 C26 CONECT C26 3 O27 C25 C21 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C37 C22 CONECT C37 3 C23 C38 H6 CONECT C38 3 C37 C39 H7 CONECT C39 3 C38 C40 H8 CONECT C40 3 C39 C22 H9 CONECT C22 3 C23 C40 C21 CONECT C21 3 C26 C22 C20 CONECT C20 4 C21 N11 H10 H11 CONECT N11 3 C20 C9 C12 CONECT C9 3 N11 O10 C7 CONECT O10 1 C9 CONECT C7 4 C9 C15 N6 H12 CONECT C15 4 C7 N14 H13 H14 CONECT N6 3 C7 C5 H15 CONECT C5 3 N6 O8 C3 CONECT O8 1 C5 CONECT C3 4 C5 C4 N2 H16 CONECT C4 4 C3 H17 H18 H19 CONECT N2 3 C3 C1 H20 CONECT C1 4 N2 H22 H23 H24 CONECT C12 3 N11 C16 C13 CONECT C16 3 C12 C18 H25 CONECT C18 3 C16 C17 H26 CONECT C17 3 C18 C19 H27 CONECT C19 3 C17 C13 H28 CONECT C13 3 C12 C19 N14 CONECT N14 3 C15 C13 C29 CONECT C29 3 N14 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H29 CONECT C33 3 C32 C34 H30 CONECT C34 3 C33 N41 C35 CONECT N41 3 C34 H31 H32 CONECT C35 3 C34 C36 H33 CONECT C36 3 C31 C35 H34 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C37 CONECT H7 1 C38 CONECT H8 1 C39 CONECT H9 1 C40 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C7 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 N6 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 N2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C16 CONECT H26 1 C18 CONECT H27 1 C17 CONECT H28 1 C19 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 N41 CONECT H32 1 N41 CONECT H33 1 C35 CONECT H34 1 C36 END HET 1RH 74 HETNAM 1RH N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl HETNAM 2 1RH )methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin- HETNAM 3 1RH 3-yl}-N~2~-methyl-L-alaninamide FORMUL 1RH C32 H33 N5 O4 RESIDUE 1RK 73 CONECT C29 4 O28 H1 H2 H3 CONECT O28 2 C29 C27 CONECT C27 3 O28 C30 C15 CONECT C30 3 C27 C31 H4 CONECT C31 3 C30 C32 H5 CONECT C32 3 C31 C34 C33 CONECT C34 3 C32 C35 H6 CONECT C35 3 C34 C38 C36 CONECT C38 3 C35 O40 O39 CONECT O40 1 C38 CONECT O39 2 C38 H7 CONECT C36 3 C35 C37 H8 CONECT C37 3 C36 C33 H9 CONECT C33 3 C32 C37 C15 CONECT C15 3 C27 C33 C14 CONECT C14 4 C15 N13 H10 H11 CONECT N13 3 C14 C16 C12 CONECT C16 3 N13 O17 C7 CONECT O17 1 C16 CONECT C12 3 N13 C21 C11 CONECT C21 3 C12 C19 H12 CONECT C19 3 C21 C20 H13 CONECT C20 3 C19 C18 H14 CONECT C18 3 C20 C11 H15 CONECT C11 3 C12 C18 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C22 C26 C7 CONECT C22 4 C9 C23 H16 H17 CONECT C23 4 C22 O24 H18 H19 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H20 H21 CONECT C26 4 C9 C25 H22 H23 CONECT C7 4 C16 C9 N6 H24 CONECT N6 3 C7 C5 H25 CONECT C5 3 N6 O8 C3 CONECT O8 1 C5 CONECT C3 4 C5 C4 N1 H26 CONECT C4 4 C3 H27 H28 H29 CONECT N1 3 C3 C2 H30 CONECT C2 4 N1 H32 H33 H34 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C34 CONECT H7 1 O39 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C21 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C18 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C7 CONECT H25 1 N6 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 N1 CONECT H32 1 C2 CONECT H33 1 C2 CONECT H34 1 C2 END HET 1RK 73 HETNAM 1RK 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2 HETNAM 2 1RK ',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4 HETNAM 3 1RK '-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid FORMUL 1RK C30 H33 N3 O7 RESIDUE 1RL 126 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 O01 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H143 H141 H142 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 4 C19 C21 C31 H201 CONECT C21 4 C20 C22 O10 H211 CONECT C22 4 C21 C23 C32 H221 CONECT C23 4 C22 C24 O9 H231 CONECT C24 4 C23 C25 C33 H241 CONECT C25 4 C24 C26 O7 H251 CONECT C26 4 C25 C27 C34 H261 CONECT C27 4 C26 C28 O6 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 O5 H291 CONECT C30 4 C16 H302 H303 H301 CONECT C31 4 C20 H313 H312 H311 CONECT C32 4 C22 H323 H321 H322 CONECT C33 4 C24 H331 H333 H332 CONECT C34 4 C26 H341 H343 H342 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H362 H361 H363 CONECT C37 4 O6 H373 H371 H372 CONECT N1 3 C2 C15 H11 CONECT O01 2 C3 C01 CONECT C01 3 O01 C02 C03 CONECT C02 3 C01 N3 C06 CONECT N3 2 C4 C02 CONECT O1 1 C1 CONECT O2 2 C8 H21 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H91 CONECT O10 2 C21 H101 CONECT O11 1 C15 CONECT C03 3 C01 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C02 C05 O CONECT O 2 C06 C07 CONECT C07 4 O C08 H072 H071 CONECT C08 4 C07 N H081 H082 CONECT N 3 C08 C09 C39 CONECT C09 4 N C38 H092 H091 CONECT C38 4 C09 H382 H383 H381 CONECT C39 4 N C H391 H392 CONECT C 4 C39 HC2 HC1 HC3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H323 1 C32 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H343 1 C34 CONECT H342 1 C34 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H363 1 C36 CONECT H373 1 C37 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H11 1 N1 CONECT H21 1 O2 CONECT H91 1 O9 CONECT H101 1 O10 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HC2 1 C CONECT HC1 1 C CONECT HC3 1 C END HET 1RL 126 HETNAM 1RL Benzoxazinorifamycin-2b FORMUL 1RL C49 H61 N3 O13 RESIDUE 1RM 145 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 O01 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H01 H02 H03 CONECT C14 4 C7 H06 H04 H05 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H07 CONECT C18 3 C17 C19 H08 CONECT C19 3 C18 C20 H09 CONECT C20 4 C19 C21 C31 H10 CONECT C21 4 C20 C22 O10 H11 CONECT C22 4 C21 C23 C32 H12 CONECT C23 4 C22 C24 O9 H13 CONECT C24 4 C23 C25 C33 H14 CONECT C25 4 C24 C26 O7 H15 CONECT C26 4 C25 C27 C34 H16 CONECT C27 4 C26 C28 O6 H17 CONECT C28 3 C27 C29 H18 CONECT C29 3 C28 O5 H19 CONECT C30 4 C16 H20 H22 H21 CONECT C31 4 C20 H23 H24 H25 CONECT C32 4 C22 H28 H27 H26 CONECT C33 4 C24 H29 H30 H31 CONECT C34 4 C26 H34 H32 H33 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H36 H35 H37 CONECT C37 4 O6 H40 H39 H38 CONECT N1 3 C2 C15 H41 CONECT O01 2 C3 C01 CONECT C01 3 O01 C02 C03 CONECT C02 3 C01 N3 C06 CONECT N3 2 C4 C02 CONECT O1 1 C1 CONECT O2 2 C8 H42 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H43 CONECT O10 2 C21 H44 CONECT O11 1 C15 CONECT C03 3 C01 C04 H45 CONECT C04 3 C03 C05 H46 CONECT C05 3 C04 C06 H64 CONECT C06 3 C02 C05 O CONECT O 2 C06 C07 CONECT C07 4 O C08 H53 H54 CONECT C08 4 C07 C09 H48 H47 CONECT C09 4 C08 C38 H50 H49 CONECT C38 4 C09 N02 H52 H51 CONECT N01 3 C39 C41 C44 CONECT C39 4 N01 C40 H3 H56 CONECT C40 4 C39 N H57 H55 CONECT C41 4 N01 C42 H59 H58 CONECT C42 4 C41 N02 H61 H60 CONECT N02 3 C38 C42 C43 CONECT C43 4 N02 C44 H63 H62 CONECT C44 4 N01 C43 H2 H1 CONECT N03 2 C45 C CONECT C45 3 N03 C46 H65 CONECT C46 3 C45 N H66 CONECT N 3 C40 C46 C CONECT C 3 N03 N H CONECT H01 1 C13 CONECT H02 1 C13 CONECT H03 1 C13 CONECT H06 1 C14 CONECT H04 1 C14 CONECT H05 1 C14 CONECT H07 1 C17 CONECT H08 1 C18 CONECT H09 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H22 1 C30 CONECT H21 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H28 1 C32 CONECT H27 1 C32 CONECT H26 1 C32 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H34 1 C34 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H36 1 C36 CONECT H35 1 C36 CONECT H37 1 C36 CONECT H40 1 C37 CONECT H39 1 C37 CONECT H38 1 C37 CONECT H41 1 N1 CONECT H42 1 O2 CONECT H43 1 O9 CONECT H44 1 O10 CONECT H45 1 C03 CONECT H46 1 C04 CONECT H64 1 C05 CONECT H53 1 C07 CONECT H54 1 C07 CONECT H48 1 C08 CONECT H47 1 C08 CONECT H50 1 C09 CONECT H49 1 C09 CONECT H52 1 C38 CONECT H51 1 C38 CONECT H3 1 C39 CONECT H56 1 C39 CONECT H57 1 C40 CONECT H55 1 C40 CONECT H59 1 C41 CONECT H58 1 C41 CONECT H61 1 C42 CONECT H60 1 C42 CONECT H63 1 C43 CONECT H62 1 C43 CONECT H2 1 C44 CONECT H1 1 C44 CONECT H65 1 C45 CONECT H66 1 C46 CONECT H 1 C END HET 1RM 145 HETNAM 1RM Benzoxazinorifamycin-2c FORMUL 1RM C56 H70 N6 O13 RESIDUE 1RN 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 H16 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C3 CONECT C6 3 N1 C5 H1 CONECT C1' 4 N1 C2' O4' H2 CONECT O2' 2 C2' H3 CONECT C2' 4 C1' O2' C3' H4 CONECT O3' 2 C3' H5 CONECT C3' 4 C2' O3' C4' H6 CONECT C4' 4 C3' O4' C5' H7 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 2 P H10 CONECT OP2 1 P CONECT C3 3 C5 N2 H12 CONECT N2 2 C3 C7 CONECT C7 4 N2 C1 H13 H14 CONECT C1 3 C7 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H15 CONECT H1 1 C6 CONECT H2 1 C1' CONECT H3 1 O2' CONECT H4 1 C2' CONECT H5 1 O3' CONECT H6 1 C3' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' xxCONECT H10 1 OP1 CONECT H12 1 C3 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 O1 CONECT H16 1 N3 CONECT OP3 2 P H18 xxCONECT H18 1 OP3 END HET 1RN 43 HETNAM 1RN (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl) HETNAM 2 1RN -2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene} HETNAM 3 1RN glycine FORMUL 1RN C12 H16 N3 O10 P1 S1 RESIDUE 1RO 37 CONECT O1 1 C13 CONECT C13 3 O1 N2 C12 CONECT N2 2 C13 C15 CONECT C15 3 N2 N3 S1 CONECT N3 3 C15 C18 H1 CONECT C18 4 N3 C19 H2 H3 CONECT C19 3 C18 C23 S2 CONECT C23 3 C19 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C22 S2 H6 CONECT S2 2 C19 C21 CONECT S1 2 C15 C12 CONECT C12 3 C13 S1 C11 CONECT C11 3 C12 C1 H7 CONECT C1 3 C11 C6 C2 CONECT C6 3 C1 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 N1 C3 CONECT N1 2 C4 C9 CONECT C9 3 N1 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C8 C3 H12 CONECT C3 3 C4 C7 C2 CONECT C2 3 C1 C3 H13 CONECT H1 1 N3 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C11 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C2 END HET 1RO 37 HETNAM 1RO (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth HETNAM 2 1RO yl)amino]-1,3-thiazol-4(5H)-one FORMUL 1RO C18 H13 N3 O1 S2 RESIDUE 1RP 37 CONECT OAG 2 PAX H1 CONECT PAX 4 OAG OAH OAC O5' CONECT OAH 2 PAX H2 CONECT OAC 1 PAX CONECT O5' 2 PAX C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAW H10 CONECT NAW 3 C1' CAQ CAJ CONECT CAQ 3 NAW OAD CAR CONECT OAD 1 CAQ CONECT CAJ 3 NAW CAP H11 CONECT CAP 3 CAJ FAI NAL CONECT FAI 1 CAP CONECT NAL 2 CAP CAR CONECT CAR 3 CAQ NAL CAO CONECT CAO 3 CAR OAB NAA CONECT OAB 1 CAO CONECT NAA 3 CAO H14 H15 CONECT H1 1 OAG CONECT H2 1 OAH CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 CAJ CONECT H14 1 NAA CONECT H15 1 NAA END HET 1RP 37 HETNAM 1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3 HETNAM 2 1RP ,4-dihydropyrazine-2-carboxamide FORMUL 1RP C10 H13 F1 N3 O9 P1 RESIDUE 1RS 33 CONECT C2 3 N3 N10 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N19 CONECT C8 3 C7 C9 C17 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 C16 H4 CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 N14 H7 H8 CONECT N14 3 C13 C15 H9 CONECT C15 4 N14 C16 H11 H12 CONECT C16 4 C11 C15 H13 H14 CONECT C17 3 C8 C18 H15 CONECT C18 3 C17 N19 H16 CONECT N19 3 C7 C18 H3 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H3 1 N19 END HET 1RS 33 HETNAM 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3 HETNAM 2 1RS -b]pyridine FORMUL 1RS C13 H15 N5 RESIDUE 1RT 16 CONECT N1 3 C2 C6 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H4 CONECT C21 3 C5 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H5 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H4 1 C6 CONECT H5 1 O23 CONECT H6 1 N1 END HET 1RT 16 HETNAM 1RT 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid FORMUL 1RT C5 H5 N3 O3 RESIDUE 1RV 27 CONECT N01 3 C01 H1 H2 CONECT C01 3 N01 O01 C02 CONECT O01 1 C01 CONECT C02 3 C01 C05 C03 CONECT C05 3 C02 N02 S02 CONECT N02 3 C05 C06 H3 CONECT C06 3 N02 O02 C07 CONECT O02 1 C06 CONECT C07 4 C06 S01 H4 H5 CONECT S01 2 C07 C08 CONECT C08 3 S01 N03 N05 CONECT N03 3 C08 N04 H6 CONECT N04 2 N03 C09 CONECT C09 3 N04 N05 H7 CONECT N05 2 C08 C09 CONECT S02 2 C05 C04 CONECT C04 3 S02 C03 H8 CONECT C03 3 C02 C04 H9 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 N02 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 N03 CONECT H7 1 C09 CONECT H8 1 C04 CONECT H9 1 C03 END HET 1RV 27 HETNAM 1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophe HETNAM 2 1RV ne-3-carboxamide FORMUL 1RV C9 H9 N5 O2 S2 RESIDUE 1S1 38 CONECT C3 3 N1 N5 N2 CONECT C4 3 N6 N2 N8 CONECT C7 3 N13 N5 N6 CONECT N10 2 C12 C9 CONECT C12 3 N10 N11 H1 CONECT N13 3 C7 C14 H2 CONECT C15 4 C16 C18 C20 N1 CONECT C16 4 C15 C17 H3 H4 CONECT C17 4 C16 H5 H6 H7 CONECT C18 4 C15 C19 H8 H9 CONECT C19 4 C18 H10 H11 H12 CONECT N21 1 C20 CONECT C20 2 C15 N21 CONECT N1 3 C3 C15 H13 CONECT N5 2 C3 C7 CONECT C14 4 N13 H14 H15 H16 CONECT N6 2 C4 C7 CONECT N2 2 C3 C4 CONECT N8 3 C4 N11 C9 CONECT N11 2 C12 N8 CONECT C9 3 N10 N8 H17 CONECT H1 1 C12 CONECT H2 1 N13 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 N1 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C9 END HET 1S1 38 HETNAM 1S1 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1 HETNAM 2 1S1 ,3,5-triazin-2-yl]amino}butanenitrile FORMUL 1S1 C12 H17 N9 RESIDUE 1S3 26 CONECT C1 4 O1 O5 C2 H1 CONECT O1 2 C1 P CONECT P 4 O1 O2P O3P O2 CONECT O2P 2 P H2 CONECT O3P 1 P CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H3 CONECT C6 4 C5 O6 H4 H5 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H7 CONECT O4 2 C4 H8 CONECT C3 4 C4 O3 C2 H9 CONECT O3 2 C3 H10 CONECT C2 4 C1 C3 O2 H11 CONECT O2 2 P C2 CONECT H1 1 C1 CONECT H2 1 O2P CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 C3 CONECT H10 1 O3 CONECT H11 1 C2 END HET 1S3 26 HETSYN 1S3 Glucose1,2cyclic phosphate HETNAM 1S3 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[ HETNAM 2 1S3 1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide FORMUL 1S3 C6 H11 O8 P1 RESIDUE 1S6 49 CONECT C 3 CA OXT H1 CONECT N 3 CA CAU H2 CONECT CA 4 C N CB H3 CONECT CB 4 CA NAP SAR H4 CONECT CAA 4 CAV H5 H6 H7 CONECT CAB 4 CBC H8 H9 H10 CONECT CAC 4 CBC H11 H12 H13 CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT OAH 2 CAT H14 CONECT CAI 3 CAJ CAK H15 CONECT CAJ 3 CAI CAL H16 CONECT CAK 3 CAI CAM H17 CONECT CAL 3 CAJ CAW H18 CONECT CAM 3 CAK CAW H19 CONECT NAN 2 OAQ CAX CONECT NAP 3 CB CBB H20 CONECT OAQ 2 NAN CAV CONECT SAR 2 CB CBC CONECT CAT 3 OAE OAH CBB CONECT CAU 3 N OAF CAY CONECT CAV 3 CAA OAQ CAY CONECT CAW 3 CAL CAM CAX CONECT CAX 3 NAN CAW CAY CONECT CAY 3 CAU CAV CAX CONECT CBB 4 NAP CAT CBC H22 CONECT CBC 4 CAB CAC SAR CBB CONECT OXT 1 C CONECT H1 1 C CONECT H2 1 N CONECT H3 1 CA CONECT H4 1 CB CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 OAH CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 NAP CONECT H22 1 CBB END HET 1S6 49 HETSYN 1S6 Oxacillin, bound form HETNAM 1S6 (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2 HETNAM 2 1S6 -oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidi HETNAM 3 1S6 ne-4-carboxylic acid FORMUL 1S6 C19 H21 N3 O5 S1 RESIDUE 1SA 14 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 1SA 14 HETNAM 1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1SA C2 H4 N4 O2 S2 RESIDUE 1SB 37 CONECT C1 3 C2 C6 C11 CONECT N1 3 N2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 N1 C4 CONECT O2 2 C9 C10 CONECT C3 3 N1 O1 C2 CONECT O3 2 C14 HO3 CONECT C4 3 N2 C5 H4 CONECT C5 3 C4 C12 C16 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C8 C11 CONECT C10 4 O2 H10 H10A H10B CONECT C11 3 C1 C9 H11 CONECT C12 3 C5 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C5 C15 H16 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 1SB 37 HETNAM 1SB N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphen HETNAM 2 1SB yl)acetohydrazide FORMUL 1SB C16 H16 N2 O3 RESIDUE 1SC 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O5' S CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 P HS xxCONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET 1SC 35 HETNAM 1SC 5'-O-THIOPHOSPHONOCYTIDINE FORMUL 1SC C9 H14 N3 O7 P1 S1 RESIDUE 1SD 28 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAI H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ END HET 1SD 28 HETSYN 1SD (1S)-D-Galactopyranosylsulfonamide HETNAM 1SD (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan HETNAM 2 1SD e-2-sulfonamide FORMUL 1SD C6 H13 N1 O7 S1 RESIDUE 1SH 19 CONECT O4 2 P1 H1 CONECT P1 4 O4 O1 O3 O2 CONECT O1 1 P1 CONECT O3 2 P1 H2 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H3 H4 CONECT C2 4 C1 N1 H5 H6 CONECT N1 3 C2 C3 H7 CONECT C3 4 N1 H9 H10 H11 CONECT H1 1 O4 CONECT H2 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 N1 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 END HET 1SH 19 HETNAM 1SH 2-(methylamino)ethyl dihydrogen phosphate FORMUL 1SH C3 H10 N1 O4 P1 RESIDUE 1SJ 49 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAT H4 H5 CONECT CAT 4 CAJ CAK OAO H6 CONECT CAK 4 CAT CAB H7 H8 CONECT CAB 4 CAK H9 H10 H11 CONECT OAO 2 CAT CAV CONECT CAV 4 OAO CAL CAW H12 CONECT CAL 4 CAV CAS H13 H14 CONECT CAS 3 CAL CAR CAI CONECT CAR 3 CAS OAH OAG CONECT OAH 2 CAR H16 CONECT OAG 1 CAR CONECT CAI 3 CAS CAU H17 CONECT CAU 4 CAI NAM CAW H19 CONECT NAM 3 CAU CAQ H20 CONECT CAQ 3 NAM NAE NAD CONECT NAE 2 CAQ H21 CONECT NAD 3 CAQ H22 H23 CONECT CAW 4 CAV CAU NAN H24 CONECT NAN 3 CAW CAP H25 CONECT CAP 3 NAN OAF CAC CONECT OAF 1 CAP CONECT CAC 4 CAP H26 H27 H28 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAT CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAV CONECT H13 1 CAL CONECT H14 1 CAL CONECT H16 1 OAH CONECT H17 1 CAI CONECT H19 1 CAU CONECT H20 1 NAM CONECT H21 1 NAE CONECT H22 1 NAD CONECT H23 1 NAD CONECT H24 1 CAW CONECT H25 1 NAN CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC END HET 1SJ 49 HETNAM 1SJ (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan- HETNAM 2 1SJ 3-yloxy)cyclohex-1-ene-1-carboxylic acid FORMUL 1SJ C15 H26 N4 O4 RESIDUE 1SL 58 CONECT CAA 4 CAK H1 H2 H3 CONECT CAK 4 CAA CAX H4 H5 CONECT CAX 4 CAK CAL OAS H6 CONECT CAL 4 CAX CAB H7 H8 CONECT CAB 4 CAL H9 H10 H11 CONECT OAS 2 CAX CAZ CONECT CAZ 4 OAS CBA CAO H12 CONECT CBA 4 CAZ NAR CAY H13 CONECT NAR 3 CBA CAT H14 CONECT CAT 3 NAR CAC OAD CONECT CAC 4 CAT H15 H16 H17 CONECT OAD 1 CAT CONECT CAO 4 CAZ CAV H18 H19 CONECT CAV 3 CAO CAU CAH CONECT CAU 3 CAV OAG OAE CONECT OAG 2 CAU H21 CONECT OAE 1 CAU CONECT CAH 3 CAV CAY H22 CONECT CAY 4 CBA CAH NBB H24 CONECT NBB 3 CAY CAI NAQ CONECT CAI 3 NBB CAW H25 CONECT NAQ 2 NBB NAP CONECT NAP 2 NAQ CAW CONECT CAW 3 CAI NAP CAN CONECT CAN 4 CAW CAM H26 H27 CONECT CAM 4 CAN CAJ H28 H29 CONECT CAJ 4 CAM OAF H30 H31 CONECT OAF 2 CAJ H32 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAX CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 NAR CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAO CONECT H19 1 CAO CONECT H21 1 OAG CONECT H22 1 CAH CONECT H24 1 CAY CONECT H25 1 CAI CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAJ CONECT H31 1 CAJ CONECT H32 1 OAF END HET 1SL 58 HETNAM 1SL (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1, HETNAM 2 1SL 2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-ca HETNAM 3 1SL rboxylic acid FORMUL 1SL C19 H30 N4 O5 RESIDUE 1SM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' C7' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' N3' C8' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT C8' 4 C4' H8'1 H8'2 H8'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H5' 1 C5' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1SM 41 HETSYN 1SM SULFOMETURON METHYL HETNAM 1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL HETNAM 2 1SM }AMINO)SULFONYL]BENZOATE FORMUL 1SM C15 H16 N4 O5 S1 RESIDUE 1SN 58 CONECT CAB 4 CAL H1 H2 H3 CONECT CAL 4 CAB CAX H4 H5 CONECT CAX 4 CAL CAM OAR H6 CONECT CAM 4 CAX CAC H7 H8 CONECT CAC 4 CAM H9 H10 H11 CONECT OAR 2 CAX CAZ CONECT CAZ 4 OAR CBA CAN H12 CONECT CBA 4 CAZ NAQ CAY H13 CONECT NAQ 3 CBA CAS H14 CONECT CAS 3 NAQ CAD OAE CONECT CAD 4 CAS H15 H16 H17 CONECT OAE 1 CAS CONECT CAN 4 CAZ CAU H18 H19 CONECT CAU 3 CAN CAT CAI CONECT CAT 3 CAU OAG OAF CONECT OAG 1 CAT CONECT OAF 2 CAT H21 CONECT CAI 3 CAU CAY H22 CONECT CAY 4 CBA CAI NBB H24 CONECT NBB 3 CAY CAJ NAP CONECT CAJ 3 NBB CAV H25 CONECT NAP 2 NBB NAO CONECT NAO 2 NAP CAV CONECT CAV 3 CAJ NAO CAW CONECT CAW 4 CAV CAK OAH H26 CONECT CAK 4 CAW CAA H27 H28 CONECT CAA 4 CAK H29 H30 H31 CONECT OAH 2 CAW H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAX CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 NAQ CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAN CONECT H19 1 CAN CONECT H21 1 OAF CONECT H22 1 CAI CONECT H24 1 CAY CONECT H25 1 CAJ CONECT H26 1 CAW CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 OAH END HET 1SN 58 HETNAM 1SN (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]- HETNAM 2 1SN 1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene HETNAM 3 1SN -1-carboxylic acid FORMUL 1SN C19 H30 N4 O5 RESIDUE 1SO 58 CONECT CAD 4 CBB H1 H2 H3 CONECT CBB 4 CAD CAE OAI CAV CONECT CAE 4 CBB H4 H5 H6 CONECT OAI 2 CBB H7 CONECT CAV 3 CBB CAK NAO CONECT CAK 3 CAV NBA H8 CONECT NAO 2 CAV NAP CONECT NAP 2 NAO NBA CONECT NBA 3 CAK NAP CAX CONECT CAX 4 NBA CAZ CAJ H9 CONECT CAZ 4 CAX NAQ CAY H10 CONECT NAQ 3 CAZ CAS H11 CONECT CAS 3 NAQ OAF CAC CONECT OAF 1 CAS CONECT CAC 4 CAS H12 H13 H14 CONECT CAJ 3 CAX CAU H15 CONECT CAU 3 CAJ CAT CAN CONECT CAT 3 CAU OAH OAG CONECT OAH 1 CAT CONECT OAG 2 CAT H17 CONECT CAN 4 CAU CAY H18 H16 CONECT CAY 4 CAZ CAN OAR H19 CONECT OAR 2 CAY CAW CONECT CAW 4 OAR CAM CAL H20 CONECT CAM 4 CAW CAB H21 H22 CONECT CAB 4 CAM H23 H24 H25 CONECT CAL 4 CAW CAA H26 H27 CONECT CAA 4 CAL H28 H29 H30 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 OAI CONECT H8 1 CAK CONECT H9 1 CAX CONECT H10 1 CAZ CONECT H11 1 NAQ CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAJ CONECT H17 1 OAG CONECT H18 1 CAN CONECT H19 1 CAY CONECT H20 1 CAW CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAA CONECT H16 1 CAN END HET 1SO 58 HETNAM 1SO (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)- HETNAM 2 1SO 1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene HETNAM 3 1SO -1-carboxylic acid FORMUL 1SO C19 H30 N4 O5 RESIDUE 1SP 19 CONECT C3 4 C4 C2 H31C H32C CONECT O2 2 C2 H2 CONECT C4 4 C3 C5 H41C H42C CONECT C1 4 O1 C2 H11C H12C CONECT O1 2 C1 H1 CONECT C5 4 C4 H51C H52C H53C CONECT C2 4 C3 O2 C1 HA CONECT H2 1 O2 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H1 1 O1 END HET 1SP 19 HETNAM 1SP (2S)-pentane-1,2-diol FORMUL 1SP C5 H12 O2 RESIDUE 1SQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1SQ 19 HETSYN 1SQ 1-AMINO-ISOQUINOLINE HETNAM 1SQ ISOQUINOLIN-1-AMINE FORMUL 1SQ C9 H8 N2 RESIDUE 1SS 41 CONECT C1 4 C2 N1 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 C5 C6 C11 CONECT C5 4 C4 C9 N1 H7 CONECT C6 4 C4 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C12 H12 CONECT C9 4 C5 C8 H13 H14 CONECT C10 4 N1 H15 H16 H17 CONECT C11 4 C4 H18 H19 H20 CONECT C12 3 C8 C13 C14 CONECT C13 4 C12 H21 H22 H23 CONECT C14 3 C12 H24 H25 CONECT N1 4 C1 C5 C10 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 N1 END HET 1SS 41 HETNAM 1SS (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahyd HETNAM 2 1SS roquinolinium FORMUL 1SS C14 H26 N1 1+ RESIDUE 1ST 60 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O36 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN31 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT O36 2 C13 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO36 1 O36 END HET 1ST 60 HETSYN 1ST 3-HYDROXYSTAUROSPORINE HETNAM 1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM HETNAM 2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ HETNAM 3 1ST ADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IND HETNAM 4 1ST ACEN-14-ONE FORMUL 1ST C28 H24 N4 O4 RESIDUE 1SU 57 CONECT C4 3 C13 C2 H1 CONECT C5 3 C6 C14 H2 CONECT C6 3 C5 C17 H3 CONECT C7 3 C8 C16 H4 CONECT C8 3 C7 C18 H5 CONECT C10 3 C15 C16 H6 CONECT C13 3 C4 C9 C27 CONECT C15 3 C10 C18 N30 CONECT C17 3 C6 C11 O34 CONECT C20 3 N29 N31 S39 CONECT C21 3 C25 N31 O32 CONECT C22 3 C26 N30 O33 CONECT C24 4 C23 C25 H7 H8 CONECT C26 4 C22 C12 H9 H10 CONECT C1 2 C11 N28 CONECT C2 3 C4 C3 H11 CONECT C3 3 C2 C12 H12 CONECT C9 3 C13 C12 H13 CONECT C11 3 C17 C1 C19 CONECT C12 3 C26 C3 C9 CONECT C14 3 C5 C19 N29 CONECT C16 3 C7 C10 O34 CONECT C18 3 C8 C15 F35 CONECT C19 3 C11 C14 S39 CONECT C23 4 C24 C25 H14 H15 CONECT C25 4 C21 C24 C23 H16 CONECT C27 4 C13 F36 F37 F38 CONECT N28 1 C1 CONECT N29 2 C20 C14 CONECT N30 3 C15 C22 H17 CONECT N31 3 C20 C21 H18 CONECT O32 1 C21 CONECT O33 1 C22 CONECT O34 2 C17 C16 CONECT F35 1 C18 CONECT F36 1 C27 CONECT F37 1 C27 CONECT F38 1 C27 CONECT S39 2 C20 C19 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C9 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 N30 CONECT H18 1 N31 END HET 1SU 57 HETNAM 1SU N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]a HETNAM 2 1SU cetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropane HETNAM 3 1SU carboxamide FORMUL 1SU C27 H18 F4 N4 O3 S1 RESIDUE 1SV 36 CONECT C2 4 C1 C3 H1 H2 CONECT C1 4 C2 N1 H3 H4 CONECT N1 3 C1 C9 H22 CONECT C9 3 N1 C4 C8 CONECT C4 4 C9 C3 C5 C10 CONECT C3 4 C2 C4 H5 H6 CONECT C8 4 C9 C7 H7 H8 CONECT C7 4 C8 C6 C11 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C5 4 C4 C6 H12 H13 CONECT C10 4 C4 H14 H15 H16 CONECT C11 3 C7 C12 C13 CONECT C12 4 C11 H17 H18 H19 CONECT C13 3 C11 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N1 END HET 1SV 36 HETNAM 1SV (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8- HETNAM 2 1SV octahydroquinolinium FORMUL 1SV C13 H22 N1 1+ RESIDUE 1SW 56 CONECT F1 1 C2 CONECT C2 3 F1 C3 C25 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C24 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 C21 CONECT C21 3 C7 C20 C22 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT C24 3 C5 C25 H11 CONECT C25 3 C2 C24 N26 CONECT N26 3 C25 C27 H12 CONECT C27 3 N26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H13 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H14 CONECT C32 3 C31 C33 H15 CONECT C33 3 C32 C34 H16 CONECT C34 3 C33 C35 C36 CONECT C35 3 C30 C34 H17 CONECT C36 4 C34 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C24 CONECT H12 1 N26 CONECT H13 1 N29 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C33 CONECT H17 1 C35 END HET 1SW 56 HETNAM 1SW N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]c HETNAM 2 1SW arbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cycloprop HETNAM 3 1SW anecarboxamide FORMUL 1SW C26 H17 F4 N5 O3 S1 RESIDUE 1SX 39 CONECT C2 4 S1 C5 H1 H2 CONECT C12 3 N8 N11 N13 CONECT C15 3 C17 N13 O16 CONECT C17 3 C15 C18 C25 CONECT C18 3 C17 C20 H3 CONECT C20 3 C18 C22 H4 CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C25 H5 CONECT C25 3 C17 C23 H6 CONECT C27 4 C22 C28 C32 C36 CONECT C28 4 C27 H7 H8 H9 CONECT S1 2 C2 C9 CONECT C5 4 C2 N8 H10 H11 CONECT N8 3 C12 C5 C9 CONECT C9 3 S1 N8 N10 CONECT N10 2 C9 N11 CONECT N11 2 C12 N10 CONECT N13 3 C12 C15 H12 CONECT O16 1 C15 CONECT C32 4 C27 H13 H14 H15 CONECT C36 4 C27 H16 H17 H18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C18 CONECT H4 1 C20 CONECT H5 1 C23 CONECT H6 1 C25 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N13 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C36 END HET 1SX 39 HETNAM 1SX 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]t HETNAM 2 1SX riazol-3-yl)benzamide FORMUL 1SX C15 H18 N4 O1 S1 RESIDUE 1SY 69 CONECT C2 3 N1 N3 H1 CONECT N01 3 C6 H2 H3 CONECT C6 3 N01 N1 C5 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H5 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' C4' O28 H8 CONECT C4' 4 C3' C16 O4' H9 CONECT C16 4 C4' O17 H10 H11 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O44 CONECT O19 2 P18 H12 CONECT O20 2 P18 C21 CONECT C21 4 O20 C22 C32 H13 CONECT C22 4 C21 O23 C24 H14 CONECT O23 2 C22 H15 CONECT C24 4 C22 C25 O31 H16 CONECT C25 4 C24 O26 H17 H18 CONECT O26 2 C25 P27 CONECT P27 4 O26 O28 O29 O30 CONECT O28 2 C3' P27 CONECT O29 1 P27 CONECT O30 2 P27 H19 CONECT O31 2 C24 C32 CONECT C32 4 C21 O31 N33 H20 CONECT N33 3 C32 C34 C36 CONECT C34 3 N33 N35 H21 CONECT N35 2 C34 C37 CONECT C36 3 N33 C37 N42 CONECT C37 3 N35 C36 C38 CONECT C38 3 C37 N39 O43 CONECT N39 2 C38 C40 CONECT C40 3 N39 N41 N42 CONECT N41 3 C40 H22 H23 CONECT N42 3 C36 C40 H24 CONECT O43 1 C38 CONECT O44 1 P18 CONECT O4' 2 C1' C4' CONECT H1 1 C2 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C16 CONECT H11 1 C16 xxCONECT H12 1 O19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 O23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 xxCONECT H19 1 O30 CONECT H20 1 C32 CONECT H21 1 C34 CONECT H22 1 N41 CONECT H23 1 N41 CONECT H24 1 N42 END HET 1SY 69 HETNAM 1SY cGAMP FORMUL 1SY C20 H24 N10 O13 P2 RESIDUE 1SZ 160 CONECT C1 3 N1 C2 H1 CONECT N1 2 C1 C3 CONECT C2 3 C1 N2 H2 CONECT C3 3 N1 N2 C5 CONECT N2 3 C2 C3 C4 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C3 O1 N3 CONECT O1 1 C5 CONECT N3 3 C5 C6 H6 CONECT C6 3 N3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 N4 H8 CONECT C9 3 C7 N4 C11 CONECT N4 3 C8 C9 C10 CONECT C10 4 N4 H10 H11 H9 CONECT C11 3 C9 O2 N5 CONECT O2 1 C11 CONECT N5 3 C11 C12 H12 CONECT C12 3 N5 N6 C13 CONECT N6 2 C12 C14 CONECT C13 3 C12 N7 H13 CONECT C14 3 N6 N7 C16 CONECT N7 3 C13 C14 C15 CONECT C15 4 N7 H14 H15 H16 CONECT C16 3 C14 O3 N8 CONECT O3 1 C16 CONECT N8 3 C16 C17 H17 CONECT C17 3 N8 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 N9 H19 CONECT C20 3 C18 N9 C22 CONECT N9 3 C19 C20 C21 CONECT C21 4 N9 H20 H21 H22 CONECT C22 3 C20 O4 N10 CONECT O4 1 C22 CONECT N10 3 C22 C23 H23 CONECT C23 4 N10 C24 H24 H25 CONECT C24 4 C23 C25 H26 H27 CONECT C25 4 C24 C26 H28 H29 CONECT C26 3 C25 O5 N11 CONECT O5 1 C26 CONECT N11 3 C26 C27 H30 CONECT C27 3 N11 C28 C29 CONECT C28 3 C27 C30 H31 CONECT C29 3 C27 N12 H32 CONECT C30 3 C28 N12 C32 CONECT N12 3 C29 C30 C31 CONECT C31 4 N12 H33 H34 H35 CONECT C32 3 C30 O6 N13 CONECT O6 1 C32 CONECT N13 3 C32 C33 H36 CONECT C33 3 N13 C34 C35 CONECT C34 3 C33 C36 H37 CONECT C35 3 C33 N14 H38 CONECT C36 3 C34 N14 C38 CONECT N14 3 C35 C36 C37 CONECT C37 4 N14 H39 H40 H41 CONECT C38 3 C36 O7 N15 CONECT O7 1 C38 CONECT N15 3 C38 C39 H42 CONECT C39 3 N15 C40 C41 CONECT C40 3 C39 C42 H43 CONECT C41 3 C39 N16 H44 CONECT C42 3 C40 N16 C44 CONECT N16 3 C41 C42 C43 CONECT C43 4 N16 H45 H46 H47 CONECT C44 3 C42 O8 N17 CONECT O8 1 C44 CONECT N17 3 C44 C45 H48 CONECT C45 3 N17 C46 C47 CONECT C46 3 C45 C48 H49 CONECT C47 3 C45 N18 H50 CONECT C48 3 C46 N18 C50 CONECT N18 3 C47 C48 C49 CONECT C49 4 N18 H51 H52 H53 CONECT C50 3 C48 O9 N19 CONECT O9 1 C50 CONECT N19 3 C50 C51 H54 CONECT C51 4 N19 C52 H56 H55 CONECT C52 4 C51 C53 H57 H58 CONECT C53 3 C52 O10 N20 CONECT O10 1 C53 CONECT N20 3 C53 C54 H71 CONECT C54 4 N20 C55 H59 H72 CONECT C55 4 C54 C56 H60 H61 CONECT C56 4 C55 N21 H62 H63 CONECT N21 3 C56 C57 C58 CONECT C57 4 N21 H65 H66 H67 CONECT C58 4 N21 H68 H69 H70 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H1 1 C1 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H9 1 C10 CONECT H12 1 N5 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 N8 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 N10 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N11 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 N13 CONECT H37 1 C34 CONECT H38 1 C35 CONECT H39 1 C37 CONECT H40 1 C37 CONECT H41 1 C37 CONECT H42 1 N15 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 N17 CONECT H49 1 C46 CONECT H50 1 C47 CONECT H51 1 C49 CONECT H52 1 C49 CONECT H53 1 C49 CONECT H54 1 N19 CONECT H56 1 C51 CONECT H55 1 C51 CONECT H57 1 C52 CONECT H58 1 C52 CONECT H59 1 C54 CONECT H60 1 C55 CONECT H61 1 C55 CONECT H62 1 C56 CONECT H63 1 C56 CONECT H65 1 C57 CONECT H66 1 C57 CONECT H67 1 C57 CONECT H68 1 C58 CONECT H69 1 C58 CONECT H70 1 C58 CONECT H71 1 N20 CONECT H72 1 C54 END HET 1SZ 160 HETSYN 1SZ PYRROLE-IMIDAZOLE POLYAMIDE HETNAM 1SZ N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylam HETNAM 2 1SZ ino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol- HETNAM 3 1SZ 3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methy HETNAM 4 1SZ l-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4- HETNAM 5 1SZ oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1- HETNAM 6 1SZ methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonyla HETNAM 7 1SZ mino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide FORMUL 1SZ C58 H71 N21 O10 RESIDUE 1T9 86 CONECT CAI 4 CAJ H1 H2 C1 CONECT CAJ 4 CAI CAK H4 H5 CONECT CAK 4 CAJ CAL H6 H7 CONECT CAL 4 CAK CAM H8 H9 CONECT CAM 4 CAL CAN H10 H11 CONECT CAN 4 CAM CAO H12 H13 CONECT CAO 4 CAN CAP H14 H15 CONECT CAP 4 CAO CAQ H16 H17 CONECT CAQ 4 CAP CAE H18 H19 CONECT CAE 3 CAQ CAD H20 CONECT CAD 3 CAE CAC H21 CONECT CAC 4 CAD OAR CAB H22 CONECT OAR 2 CAC H23 CONECT CAB 4 CAC CAA NAW H24 CONECT CAA 4 CAB OBB H25 H26 CONECT OBB 2 CAA PAX CONECT PAX 4 OBB OAY OAZ OBA CONECT OAY 1 PAX CONECT OAZ 2 PAX H27 CONECT OBA 2 PAX H28 CONECT NAW 3 CAB CAU H29 CONECT CAU 3 NAW OAV CAT CONECT OAV 1 CAU CONECT CAT 4 CAU CBC H30 H31 CONECT CBC 4 CAT CBD H32 H33 CONECT CBD 4 CBC CBE H34 H35 CONECT CBE 4 CBD CBF H36 H37 CONECT CBF 4 CBE CBG H38 H39 CONECT CBG 4 CBF CBH H40 H41 CONECT CBH 4 CBG H42 H43 H44 CONECT H1 1 CAI CONECT H2 1 CAI CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 OAR CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAA xxCONECT H27 1 OAZ xxCONECT H28 1 OBA CONECT H29 1 NAW CONECT H30 1 CAT CONECT H31 1 CAT CONECT H32 1 CBC CONECT H33 1 CBC CONECT H34 1 CBD CONECT H35 1 CBD CONECT H36 1 CBE CONECT H37 1 CBE CONECT H38 1 CBF CONECT H39 1 CBF CONECT H40 1 CBG CONECT H41 1 CBG CONECT H42 1 CBH CONECT H43 1 CBH CONECT H44 1 CBH CONECT C1 4 CAI C2 H3 H45 CONECT C2 4 C1 C3 H46 H47 CONECT C3 4 C2 C4 H48 H49 CONECT C4 4 C3 H50 H51 H52 CONECT H3 1 C1 CONECT H45 1 C1 CONECT H46 1 C2 CONECT H47 1 C2 CONECT H48 1 C3 CONECT H49 1 C3 CONECT H50 1 C4 CONECT H51 1 C4 CONECT H52 1 C4 END HET 1T9 86 HETNAM 1T9 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl HETNAM 2 1T9 dihydrogen phosphate FORMUL 1T9 C26 H52 N1 O6 P1 RESIDUE 1TB 44 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT N10 3 C9 C2' C10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT C10 4 N10 H101 H102 H103 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1TB 44 HETSYN 1TB TRIBENURON METHYL HETNAM 1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C HETNAM 2 1TB ARBAMOYLSULFAMOYL]BENZOATE FORMUL 1TB C15 H17 N5 O6 S1 RESIDUE 1TJ 36 CONECT OAD 1 CAV CONECT CAV 3 OAD CAT CAW CONECT CAT 3 CAV CAS CAR CONECT CAS 3 CAT CAO CAQ CONECT CAO 3 CAS OAE CAJ CONECT OAE 2 CAO H1 CONECT CAJ 3 CAO CAN H2 CONECT CAN 3 CAJ CAA CAK CONECT CAA 4 CAN H3 H4 H5 CONECT CAK 3 CAN CAQ H6 CONECT CAQ 3 CAS CAK CAL CONECT CAL 4 CAQ CAM H7 H8 CONECT CAM 3 CAL OAB CAR CONECT OAB 1 CAM CONECT CAR 3 CAT CAM CAU CONECT CAU 3 CAR OAC CAX CONECT OAC 1 CAU CONECT CAX 3 CAU CAW CAP CONECT CAW 3 CAV CAX CAI CONECT CAI 3 CAW CAG H9 CONECT CAG 3 CAI CAH H10 CONECT CAH 3 CAG CAP H11 CONECT CAP 3 CAX CAH OAF CONECT OAF 2 CAP H12 CONECT H1 1 OAE CONECT H2 1 CAJ CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAK CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 OAF END HET 1TJ 36 HETSYN 1TJ 11-DEOXY-6-OXYLANDOMYCINONE HETNAM 1TJ 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione FORMUL 1TJ C19 H12 O5 RESIDUE 1TL 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET 1TL 38 HETNAM 1TL 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L HETNAM 2 1TL -mannofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL 1TL C11 H15 N2 O9 P1 RESIDUE 1TM 33 CONECT CAO 3 CAP CAN H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAT CAR CONECT OAT 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAN H5 CONECT CAN 3 CAO CAS CAJ CONECT CAJ 3 CAN CAK CAB CONECT CAK 3 CAJ NAM NAL CONECT NAM 3 CAK H6 H7 CONECT NAL 2 CAK NAA CONECT NAA 3 NAL CAB H8 CONECT CAB 3 CAJ NAA CAC CONECT CAC 3 CAB CAD CAH CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAD CAF H10 CONECT CAF 3 CAE OAI CAG CONECT OAI 2 CAF H11 CONECT CAG 3 CAF CAH H12 CONECT CAH 3 CAC CAG H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAT CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAD CONECT H10 1 CAE CONECT H11 1 OAI CONECT H12 1 CAG CONECT H13 1 CAH CONECT H8 1 NAA END HET 1TM 33 HETNAM 1TM 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol FORMUL 1TM C15 H13 N3 O2 RESIDUE 1TP 58 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 4 N3 S1 C15 H2 CONECT S1 2 C2 C5 CONECT C5 4 S1 C4 C5A H5 CONECT C4 4 N3 C5 C4A H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H6B1 CONECT O23 2 P2 HO23 CONECT C15 4 C2 O25 C35 C25 CONECT O25 2 C15 H25 CONECT C35 4 C15 H351 H352 H353 CONECT C25 3 C15 O35 O45 CONECT O35 1 C25 CONECT O45 2 C25 H45 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT HO13 1 O13 xxCONECT H6B1 1 O22 xxCONECT HO23 1 O23 CONECT H25 1 O25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H45 1 O45 END HET 1TP 58 HETNAM 1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET HETNAM 2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI HETNAM 3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D HETNAM 4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE FORMUL 1TP C15 H26 N4 O10 P2 S1 RESIDUE 1TQ 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT OXT 2 C HXT CONECT O2 2 CZ2 HO2 CONECT CH3 3 N2 O1 HH3 CONECT N2 3 CH2 CH3 HN2 CONECT O1 1 CH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT CONECT HO2 1 O2 CONECT HH3 1 CH3 CONECT HN2 1 N2 END HET 1TQ 32 HETNAM 1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN FORMUL 1TQ C12 H13 N3 O4 RESIDUE 1TS 81 CONECT S8 4 C35 O1 O10 N11 CONECT CL 1 C4 CONECT C35 3 S8 C7 C3 CONECT C10 4 O9 H110 H210 H310 CONECT O9 2 C10 C5 CONECT C5 3 O9 C6 C4 CONECT O1 1 S8 CONECT O10 1 S8 CONECT C7 3 C35 C6 H7 CONECT C3 3 C35 C4 H3 CONECT C6 3 C5 C7 H6 CONECT C4 3 CL C5 C3 CONECT C13 3 O14 C45 N15 CONECT N11 3 S8 C45 HN11 CONECT O14 1 C13 CONECT C15 4 C31 N14 H115 H215 CONECT C31 3 C15 C32 C9 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C44 H33 CONECT C44 3 C33 C8 C40 CONECT C8 3 C44 C9 H8 CONECT C9 3 C31 C8 H9 CONECT C40 2 C44 N63 CONECT N63 1 C40 CONECT C45 4 C13 N11 C12 H45 CONECT C12 4 C45 C46 H112 H212 CONECT C46 3 C12 O22 N14 CONECT O22 1 C46 CONECT N14 3 C15 C46 HN14 CONECT N15 3 C13 C16 C2 CONECT C16 4 N15 C17 C34 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C34 4 C16 C1 H134 H234 CONECT C1 4 C34 C2 H11 H21 CONECT C2 4 N15 C1 H12 H22 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H120 H220 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C27 C23 CONECT C27 3 C24 N29 N28 CONECT N29 2 C27 H129 CONECT N28 3 C27 H128 H228 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22A CONECT H110 1 C10 CONECT H210 1 C10 CONECT H310 1 C10 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H45 1 C45 CONECT H112 1 C12 CONECT H212 1 C12 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H134 1 C34 CONECT H234 1 C34 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT HN19 1 N19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H129 1 N29 CONECT H128 1 N28 CONECT H228 1 N28 CONECT H23 1 C23 CONECT H22A 1 C22 END HET 1TS 81 HETNAM 1TS (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-ch HETNAM 2 1TS loro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)m HETNAM 3 1TS ethyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide FORMUL 1TS C32 H34 Cl1 N7 O6 S1 RESIDUE 1TW 41 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' SE2 C3' H6 CONECT SE2 2 C2' CA' CONECT CA' 4 SE2 H7 H8 H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 O4' C3' C5' H12 CONECT C5' 4 C4' O5' H13 H14 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H16 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 CA' CONECT H8 1 CA' CONECT H9 1 CA' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 C5' CONECT H14 1 C5' xxCONECT H16 1 OP2 CONECT OP3 2 P H15 xxCONECT H15 1 OP3 END HET 1TW 41 HETNAM 1TW 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-ar HETNAM 2 1TW abinofuranosyl)-1,9-dihydro-6H-purin-6-one FORMUL 1TW C11 H16 N5 O7 P1 Se1 RESIDUE 1TX 28 CONECT C13 3 O8 C14 OXT CONECT C21 4 C22 C14 H5 H6 CONECT C22 4 C21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 O14 H11 H12 H13 CONECT O8 1 C13 CONECT C14 4 C13 C21 N7 H24 CONECT N7 3 C14 H25 H2 CONECT C23 4 C22 C24 H34 H35 CONECT C25 3 C24 O13 O14 CONECT O13 1 C25 CONECT O14 2 C26 C25 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H24 1 C14 CONECT H25 1 N7 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H2 1 N7 CONECT OXT 2 C13 HXT CONECT HXT 1 OXT END HET 1TX 28 HETNAM 1TX (2S)-2-amino-7-methoxy-7-oxoheptanoic acid FORMUL 1TX C8 H15 N1 O4 RESIDUE 1TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NX1 C2 H11 H12 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HXT 1 OXT END HET 1TY 41 HETNAM 1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE HETNAM 2 1TY XA-1,4-DIEN-1-YL}ALANINE FORMUL 1TY C17 H18 N2 O4 RESIDUE 1U0 53 CONECT O3B 2 PB H1 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H3 CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H4 H5 CONECT C6 4 C7 C5 H6 H7 CONECT C5 3 C6 C4 S1 CONECT C4 3 C5 CM4 C3 CONECT CM4 4 C4 H8 H9 H10 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 C3 CONECT C8 4 C2 O9 C9 H11 CONECT O9 2 C8 H12 CONECT C3 3 C4 C2 C7' CONECT C7' 4 C3 C5' H13 H14 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H15 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' H16 H17 H18 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H19 H20 CONECT C9 4 C8 O10 H21 H22 CONECT O10 2 C9 H23 CONECT H1 1 O3B CONECT H2 1 O2B CONECT H3 1 O2A CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 CM4 CONECT H9 1 CM4 CONECT H10 1 CM4 CONECT H11 1 C8 CONECT H12 1 O9 CONECT H13 1 C7' CONECT H14 1 C7' CONECT H15 1 C6' CONECT H16 1 CM2 CONECT H17 1 CM2 CONECT H18 1 CM2 CONECT H19 1 N4' CONECT H20 1 N4' CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 O10 END HET 1U0 53 HETNAM 1U0 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1 HETNAM 2 1U0 ,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydro HETNAM 3 1U0 gen diphosphate FORMUL 1U0 C15 H23 N3 O9 P2 S1 RESIDUE 1U2 39 CONECT O 1 C8 CONECT C8 3 O N4 N3 CONECT N4 3 C8 C9 H8 CONECT C9 3 N4 C14 C10 CONECT C14 3 C9 C13 H13 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C11 H11 CONECT C11 3 C12 C10 H10 CONECT C10 3 C9 C11 H9 CONECT N3 3 C8 C7 H7 CONECT C7 3 N3 C6 C15 CONECT C6 3 C7 C5 H6 CONECT C15 3 C7 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C5 C18 CONECT C5 3 C6 C17 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H4 CONECT C18 3 C17 C2 H16 CONECT C2 3 C3 C18 C1 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 H3 H2 CONECT N1 2 C1 H1 CONECT H8 1 N4 CONECT H13 1 C14 CONECT H12 1 C13 CONECT H11 1 C12 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H7 1 N3 CONECT H6 1 C6 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H16 1 C18 CONECT H3 1 N2 CONECT H2 1 N2 CONECT H1 1 N1 END HET 1U2 39 HETNAM 1U2 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide FORMUL 1U2 C18 H16 N4 O1 RESIDUE 1U4 67 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C6 H7 H7A CONECT C6 3 C7 C4 C61 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C63 H1 CONECT C63 3 C1 C61 H63 CONECT C61 3 C6 C63 H61 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 P13 H12 H12A CONECT P13 4 C12 O54 O55 N14 CONECT O54 1 P13 CONECT O55 2 P13 HO55 CONECT N14 3 P13 C15 HN14 CONECT C15 4 N14 C16 C38 H15 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT C38 4 C15 C41 H38 H38A CONECT C41 3 C38 C42 C50 CONECT C42 3 C41 C44 H42 CONECT C50 3 C41 C48 H50 CONECT C44 3 C42 C46 H44 CONECT C48 3 C50 C46 H48 CONECT C46 3 C44 C48 H46 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C33 C20 H19 CONECT C33 3 C19 O34 O35 CONECT O34 1 C33 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C26 C22 H21 CONECT C26 4 C21 H26 H26A H26B CONECT C22 4 C21 H22 H22A H22B CONECT O35 2 C33 HO35 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H63 1 C63 CONECT H61 1 C61 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 xxCONECT HO55 1 O55 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H42 1 C42 CONECT H50 1 C50 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H46 1 C46 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO35 1 O35 END HET 1U4 67 HETNAM 1U4 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 1U4 sphoryl]-L-phenylalanyl-L-leucine FORMUL 1U4 C24 H32 N3 O7 P1 RESIDUE 1U8 37 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O C9 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H7 CONECT C9 4 C H8 H9 O1 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 OD2 CONECT H8 1 C9 CONECT H9 1 C9 CONECT O1 2 C9 C2 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 C3 C7 CONECT C3 3 C1 C4 C10 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C7 H12 CONECT C7 3 C1 C6 C8 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT C8 4 C7 H3 H13 H14 CONECT C10 4 C3 H15 H16 H17 CONECT H3 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 END HET 1U8 37 HETNAM 1U8 (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoi HETNAM 2 1U8 c acid FORMUL 1U8 C14 H17 N1 O5 RESIDUE 1U9 44 CONECT O 2 C16 H16 CONECT C16 4 O C15 H14 H15 CONECT C15 4 C16 C14 H13 H12 CONECT C14 3 C15 C13 C17 CONECT C13 3 C14 C12 H11 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H9 CONECT C17 3 C14 C10 H17 CONECT C10 3 C11 C17 C9 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 C18 CONECT C6 3 C7 C5 H6 CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C5 C21 CONECT C5 3 C6 C20 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H4 CONECT C21 3 C20 C2 H20 CONECT C2 3 C3 C21 C1 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 H3 H2 CONECT N1 2 C1 H1 CONECT H16 1 O CONECT H14 1 C16 CONECT H15 1 C16 CONECT H13 1 C15 CONECT H12 1 C15 CONECT H11 1 C13 CONECT H10 1 C12 CONECT H9 1 C11 CONECT H17 1 C17 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H20 1 C21 CONECT H3 1 N2 CONECT H2 1 N2 CONECT H1 1 N1 END HET 1U9 44 HETNAM 1U9 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene- HETNAM 2 1U9 2-carboximidamide FORMUL 1U9 C21 H20 N2 O1 RESIDUE 1UF 50 CONECT OE1 2 CD H1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB C N H6 CONECT C 3 CA O OXT CONECT O 2 C H7 CONECT OXT 1 C CONECT N 3 CA CAV H8 CONECT CAV 3 N OAE CBA CONECT OAE 1 CAV CONECT CBA 3 CAV CAZ CAK CONECT CAZ 3 CBA CL1 CAL CONECT CL1 1 CAZ CONECT CAL 3 CAZ CAY H9 CONECT CAK 3 CBA CAJ H10 CONECT CAJ 3 CAK CAY H11 CONECT CAY 3 CAL CAJ SAS CONECT SAS 2 CAY CBB CONECT CBB 3 SAS CBE CAX CONECT CBE 3 CBB CBC CBD CONECT CBC 3 CBE OAF NAQ CONECT OAF 1 CBC CONECT NAQ 3 CBC CAW H12 CONECT CAW 3 NAQ NAB NAO CONECT NAB 3 CAW H13 H14 CONECT NAO 2 CAW CBD CONECT CBD 3 CBE NAO NAR CONECT NAR 3 CBD CAX H15 CONECT CAX 3 CBB NAR CAA CONECT CAA 4 CAX H16 H17 H18 CONECT H1 1 OE1 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O CONECT H8 1 N CONECT H9 1 CAL CONECT H10 1 CAK CONECT H11 1 CAJ CONECT H12 1 NAQ CONECT H13 1 NAB CONECT H14 1 NAB CONECT H15 1 NAR CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 1UF 50 HETNAM 1UF N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2, HETNAM 2 1UF 3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutami HETNAM 3 1UF c acid FORMUL 1UF C19 H18 Cl1 N5 O6 S1 RESIDUE 1UH 51 CONECT N19 3 C18 H1 H2 CONECT C18 3 N19 C12 N17 CONECT C12 3 C18 O11 C13 CONECT O11 2 C12 C10 CONECT N17 2 C18 C16 CONECT C16 3 N17 C15 H3 CONECT C15 3 C16 C13 C20 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H4 CONECT C10 3 O11 C14 C3 CONECT C3 3 C10 C5 C1 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H7 CONECT C1 3 C3 S9 C2 CONECT S9 2 C1 C8 CONECT C8 3 S9 C7 H8 CONECT C7 3 C8 C2 H9 CONECT C2 3 C4 C1 C7 CONECT C20 3 C15 C24 C21 CONECT C24 3 C20 N23 H10 CONECT N23 3 C24 N22 C25 CONECT N22 2 N23 C21 CONECT C21 3 C20 N22 H11 CONECT C25 4 N23 C30 C26 H12 CONECT C30 4 C25 C29 H13 H14 CONECT C29 4 C30 N28 H15 H16 CONECT N28 3 C29 C27 H17 CONECT C27 4 N28 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT H1 1 N19 CONECT H2 1 N19 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C4 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C24 CONECT H11 1 C21 CONECT H12 1 C25 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 N28 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C26 CONECT H22 1 C26 END HET 1UH 51 HETNAM 1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyraz HETNAM 2 1UH ol-4-yl]furo[2,3-c]pyridin-7-amine FORMUL 1UH C23 H21 N5 O1 S1 RESIDUE 1UJ 27 CONECT O2 1 C7 CONECT C7 3 O2 C8 N1 CONECT C8 4 C7 H1 H2 H3 CONECT N1 3 C7 C6 H4 CONECT C6 3 N1 N S CONECT N 2 C6 C5 CONECT S 2 C6 C9 CONECT C9 3 S C5 C10 CONECT C5 3 N C9 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H6 CONECT C10 3 C9 C2 H7 CONECT C2 3 C3 C10 C1 CONECT C1 3 C2 O1 O CONECT O1 1 C1 CONECT O 2 C1 C CONECT C 4 O H8 H9 H10 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 1UJ 27 HETNAM 1UJ methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate FORMUL 1UJ C11 H10 N2 O3 S1 RESIDUE 1UK 36 CONECT F2 1 C14 CONECT C14 4 F2 F F1 C12 CONECT F 1 C14 CONECT F1 1 C14 CONECT C12 3 C14 C11 C13 CONECT C11 3 C12 N4 N3 CONECT N4 3 C11 H1 H2 CONECT N3 2 C11 C10 CONECT C10 3 N3 C9 H3 CONECT C13 3 C12 C9 H4 CONECT C9 3 C10 C13 C5 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 N1 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 N2 CONECT N1 3 C4 C8 C3 CONECT C3 3 N1 C2 H8 CONECT N2 2 C8 C2 CONECT C2 3 C3 N2 N CONECT N 3 C2 C1 H9 CONECT C1 3 N O C CONECT O 1 C1 CONECT C 4 C1 H10 H11 H12 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C3 CONECT H9 1 N CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C END HET 1UK 36 HETNAM 1UK N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1 HETNAM 2 1UK ,2-a]pyridin-2-yl}acetamide FORMUL 1UK C15 H12 F3 N5 O1 RESIDUE 1UL 54 CONECT O1 1 C1 CONECT C1 3 O1 C23 N1 CONECT C23 4 C1 H1 H2 H3 CONECT N1 3 C1 C22 C2 CONECT C22 4 N1 C21 H4 H5 CONECT C21 4 C22 C4 H6 H7 CONECT C4 4 C21 C3 N2 H8 CONECT C3 4 C4 C2 H9 H10 CONECT C2 4 N1 C3 H11 H12 CONECT N2 3 C4 C7 N3 CONECT C7 3 N2 C6 H13 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 N3 H14 CONECT N3 2 N2 C5 CONECT C8 3 C6 C14 C9 CONECT C14 3 C8 N4 H15 CONECT N4 2 C14 C13 CONECT C13 3 N4 N5 C12 CONECT N5 3 C13 H16 H17 CONECT C12 3 C13 C9 O2 CONECT C9 3 C8 C12 C10 CONECT O2 2 C12 C11 CONECT C11 3 O2 C10 C15 CONECT C10 3 C9 C11 H18 CONECT C15 3 C11 C20 C16 CONECT C20 3 C15 S C19 CONECT S 2 C20 N7 CONECT N7 2 S N6 CONECT N6 2 N7 C19 CONECT C19 3 C20 N6 C18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C16 H20 CONECT C16 3 C15 C17 H21 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C7 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 N5 CONECT H17 1 N5 CONECT H18 1 C10 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C16 END HET 1UL 54 HETNAM 1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3 HETNAM 2 1UL -c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanon HETNAM 3 1UL e FORMUL 1UL C23 H21 N7 O2 S1 RESIDUE 1UN 85 CONECT C1 4 C2 C6 C10 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C10 C18 CONECT C8 4 N7 C9 C11 H8 CONECT C9 4 C2 C8 H91 H92 CONECT C10 4 C1 N7 H101 H102 CONECT C11 3 C8 N12 O17 CONECT N12 3 C11 C13 HNC CONECT C13 4 N12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 H161 H162 H163 CONECT O17 1 C11 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 N22 C23 H20 CONECT O21 2 C19 HOL CONECT N22 3 C20 C24 HNM CONECT C23 4 C20 S74 H231 H232 CONECT C24 3 N22 O25 C29 CONECT O25 1 C24 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O38 CONECT C34 3 C29 C33 C39 CONECT O38 2 C33 HO CONECT C39 4 C34 H391 H392 H393 CONECT S74 2 C23 C77 CONECT C77 3 S74 C78 C82 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C82 H81 CONECT C82 3 C77 C81 H82 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNC 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOL 1 O21 CONECT HNM 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO 1 O38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H81 1 C81 CONECT H82 1 C82 END HET 1UN 85 HETSYN 1UN NELFINAVIR MESYLATE AG1343 HETNAM 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC HETNAM 3 1UN ACID TERT-BUTYLAMIDE FORMUL 1UN C32 H45 N3 O4 S1 RESIDUE 1UO 51 CONECT O1 2 C2 H1 CONECT C2 4 O1 C4 C9 H2 CONECT C4 4 C2 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C8 N10 H7 CONECT C8 4 C6 C9 H8 H9 CONECT C9 4 C2 C8 H10 H11 CONECT N10 3 C6 C11 N14 CONECT C11 3 N10 C12 H12 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N14 H13 CONECT N14 2 N10 C13 CONECT C15 3 C12 C16 C34 CONECT C16 3 C15 N17 H14 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 C20 CONECT N19 3 C18 H15 H16 CONECT C20 3 C18 O21 C34 CONECT O21 2 C20 C22 CONECT C22 3 O21 C23 C32 CONECT C23 3 C22 C24 C31 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 N29 C31 CONECT C31 3 C23 C27 S30 CONECT C32 3 C22 CL3 C34 CONECT CL3 1 C32 CONECT C34 3 C15 C20 C32 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 N19 CONECT H16 1 N19 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 END HET 1UO 51 HETNAM 1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-ch HETNAM 2 1UO lorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan HETNAM 3 1UO ol FORMUL 1UO C22 H19 Cl1 N6 O2 S1 RESIDUE 1UP 35 CONECT O3 1 C13 CONECT C13 3 O3 N1 C12 CONECT N1 3 C13 H1 H2 CONECT C12 4 C13 O2 H3 H4 CONECT O2 2 C12 C11 CONECT C11 3 O2 C2 C10 CONECT C2 3 C11 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H5 H6 H7 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H8 CONECT C3 3 C2 C4 H9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C14 C7 CONECT C14 3 C8 N3 N2 CONECT N3 3 C14 H11 H12 CONECT N2 2 C14 H13 CONECT C7 3 C8 C6 H14 CONECT C6 3 C5 C7 H15 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C9 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H13 1 N2 CONECT H14 1 C7 CONECT H15 1 C6 END HET 1UP 35 HETNAM 1UP 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetam HETNAM 2 1UP ide FORMUL 1UP C14 H15 N3 O3 RESIDUE 1UQ 32 CONECT C2 3 C6 O1 N3 CONECT O4 2 N3 H1 CONECT C5 4 N3 H2 H3 H4 CONECT C6 4 C2 S7 H5 H6 CONECT C19 3 C15 C17 H7 CONECT C15 3 C19 C14 H8 CONECT C14 3 C15 C13 H9 CONECT C17 3 C19 C16 H10 CONECT C16 3 C17 C13 H11 CONECT C13 3 C14 C16 C8 CONECT C8 4 C13 P9 S7 H12 CONECT P9 4 C8 O12 O11 O10 CONECT O12 2 P9 H13 CONECT O11 1 P9 CONECT O10 2 P9 H14 CONECT S7 2 C6 C8 CONECT O1 1 C2 CONECT N3 3 C2 O4 C5 CONECT H1 1 O4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C19 CONECT H8 1 C15 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C16 CONECT H12 1 C8 xxCONECT H13 1 O12 xxCONECT H14 1 O10 END HET 1UQ 32 HETNAM 1UQ [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(ph HETNAM 2 1UQ enyl)methyl]phosphonic acid FORMUL 1UQ C10 H14 N1 O5 P1 S1 RESIDUE 1UR 30 CONECT CAK 3 CAL CAJ H1 CONECT CAL 3 CAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP H2 CONECT CAP 3 CAO CAQ H3 CONECT CAQ 3 CAP CAR H4 CONECT CAR 3 CAQ CAS H5 CONECT CAS 3 CAN CAR OAT CONECT OAT 2 CAS CAJ CONECT CAJ 3 CAK OAT CAG CONECT CAG 3 CAJ CAF CAH CONECT CAF 3 CAG CAE H6 CONECT CAE 3 CAF CAD H7 CONECT CAD 3 CAE CAB CAI CONECT CAB 3 CAD OAC OAA CONECT OAC 1 CAB CONECT OAA 2 CAB H8 CONECT CAI 3 CAD CAH H9 CONECT CAH 3 CAG CAI H10 CONECT H1 1 CAK CONECT H2 1 CAO CONECT H3 1 CAP CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAF CONECT H7 1 CAE CONECT H8 1 OAA CONECT H9 1 CAI CONECT H10 1 CAH END HET 1UR 30 HETNAM 1UR 4-(4-oxo-4H-chromen-2-yl)benzoic acid FORMUL 1UR C16 H10 O4 RESIDUE 1UT 35 CONECT CAA 4 NAB H1 H2 H3 CONECT NAB 3 CAA CAC CAD CONECT CAC 4 NAB H4 H5 H6 CONECT CAD 3 NAB CAI CAE CONECT CAI 3 CAD CAH H7 CONECT CAH 3 CAI CAG H8 CONECT CAE 3 CAD CAF H9 CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAH CAF CAJ CONECT CAJ 3 CAG OAT CAK CONECT OAT 2 CAJ CAS CONECT CAS 3 OAT CAR CAN CONECT CAR 3 CAS CAQ H11 CONECT CAQ 3 CAR CAP H12 CONECT CAP 3 CAQ CAO H13 CONECT CAO 3 CAP CAN H14 CONECT CAN 3 CAS CAO CAL CONECT CAL 3 CAN OAM CAK CONECT OAM 1 CAL CONECT CAK 3 CAJ CAL H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAP CONECT H14 1 CAO CONECT H15 1 CAK END HET 1UT 35 HETNAM 1UT 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one FORMUL 1UT C17 H15 N1 O2 RESIDUE 1UW 36 CONECT CAV 4 CAS H1 H2 H3 CONECT CAS 4 CAV OAP H4 H5 CONECT OAP 2 CAS CAG CONECT CAG 3 OAP OAK CAI CONECT OAK 1 CAG CONECT CAI 3 CAG CAO CAN CONECT CAO 3 CAI CAM H6 CONECT CAM 3 CAO CAH H7 CONECT CAN 3 CAI CAL H8 CONECT CAL 3 CAN CAH H9 CONECT CAH 3 CAM CAL CAA CONECT CAA 3 CAH OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAR CAE CONECT CAR 3 CAF CAU H10 CONECT CAU 3 CAR CAT H11 CONECT CAT 3 CAU CAQ H12 CONECT CAQ 3 CAT CAE H13 CONECT CAE 3 CAF CAQ CAD CONECT CAD 3 CAE OAJ CAB CONECT OAJ 1 CAD CONECT CAB 3 CAA CAD H14 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAO CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 CAU CONECT H12 1 CAT CONECT H13 1 CAQ CONECT H14 1 CAB END HET 1UW 36 HETNAM 1UW ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL 1UW C18 H14 O4 RESIDUE 1UX 61 CONECT CAC 4 CBF H1 H2 H3 CONECT CBF 4 CAC CAD OAG CAN CONECT CAD 4 CBF H4 H5 H6 CONECT OAG 2 CBF H7 CONECT CAN 4 CBF OAT H8 H9 CONECT OAT 2 CAN CBB CONECT CBB 3 OAT CAK CBA CONECT CAK 3 CBB CAY H10 CONECT CBA 3 CBB OAS CAI CONECT OAS 2 CBA CAB CONECT CAB 4 OAS H11 H12 H13 CONECT CAI 3 CBA CAH H14 CONECT CAH 3 CAI CAY H15 CONECT CAY 3 CAK CAH CBE CONECT CBE 3 CAY NAR SAV CONECT NAR 2 CBE CBC CONECT SAV 2 CBE CBD CONECT CBD 3 SAV CAM CBC CONECT CAM 4 CBD CAL H16 H17 CONECT CAL 4 CAM CAA H18 H19 CONECT CAA 4 CAL H20 H21 H22 CONECT CBC 3 NAR CBD CAO CONECT CAO 4 CBC SAU H23 H24 CONECT SAU 2 CAO C2 CONECT C2 3 SAU N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H25 H26 CONECT C5 3 C6 C4 H27 CONECT C4 3 N3 C5 NAF CONECT NAF 3 C4 H28 H29 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 OAG CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAK CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAI CONECT H15 1 CAH CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 NAE CONECT H26 1 NAE CONECT H27 1 C5 CONECT H28 1 NAF CONECT H29 1 NAF END HET 1UX 61 HETNAM 1UX 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5 HETNAM 2 1UX -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro HETNAM 3 1UX pan-2-ol FORMUL 1UX C22 H29 N5 O3 S2 RESIDUE 1UZ 28 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC OAA CAK CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI H2 CONECT CAI 3 CAJ CAH H3 CONECT CAH 3 CAI CAG H4 CONECT CAG 3 CAH CAF H5 CONECT CAF 3 CAK CAG OAE CONECT OAE 2 CAF CAD CONECT CAD 3 CAC OAE CAL CONECT CAL 3 CAD CAM CAQ CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAO H7 CONECT CAO 3 CAN CAR CAP CONECT CAR 2 CAO NAS CONECT NAS 1 CAR CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAL CAP H9 CONECT H1 1 CAC CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAQ END HET 1UZ 28 HETNAM 1UZ 4-(4-oxo-4H-chromen-2-yl)benzonitrile FORMUL 1UZ C16 H9 N1 O2 RESIDUE 1V0 29 CONECT CAC 3 CAE CAA H1 CONECT CAE 3 CAC OAL CAF CONECT OAL 1 CAE CONECT CAF 3 CAE CAQ CAG CONECT CAQ 3 CAF CAS H2 CONECT CAS 3 CAQ CAT H3 CONECT CAT 3 CAS CAR H4 CONECT CAR 3 CAT CAG H5 CONECT CAG 3 CAF CAR OAD CONECT OAD 2 CAG CAA CONECT CAA 3 CAC OAD CAI CONECT CAI 3 CAA CAO CAP CONECT CAO 3 CAI CAM H6 CONECT CAM 3 CAO CAH H7 CONECT CAH 3 CAM NAB CAN CONECT NAB 3 CAH OAK OAJ CONECT OAK 1 NAB CONECT OAJ 1 NAB CONECT CAN 3 CAH CAP H8 CONECT CAP 3 CAI CAN H9 CONECT H1 1 CAC CONECT H2 1 CAQ CONECT H3 1 CAS CONECT H4 1 CAT CONECT H5 1 CAR CONECT H6 1 CAO CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAP END HET 1V0 29 HETNAM 1V0 2-(4-nitrophenyl)-4H-chromen-4-one FORMUL 1V0 C15 H9 N1 O4 RESIDUE 1V1 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAO CAF CONECT CAO 3 CAE CAQ H2 CONECT CAQ 3 CAO CAR H3 CONECT CAR 3 CAQ CAP H4 CONECT CAP 3 CAR CAF H5 CONECT CAF 3 CAE CAP OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAM H6 CONECT CAM 3 CAI CAK H7 CONECT CAK 3 CAM CL1 CAL CONECT CL1 1 CAK CONECT CAL 3 CAK CAJ H8 CONECT CAJ 3 CAG CAL H9 CONECT H1 1 CAB CONECT H2 1 CAO CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAI CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAJ END HET 1V1 27 HETNAM 1V1 2-(4-chlorophenyl)-4H-chromen-4-one FORMUL 1V1 C15 H9 Cl1 O2 RESIDUE 1V2 56 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C12 H3 CONECT C12 3 C13 C17 C11 CONECT C11 3 C12 N3 C10 CONECT N3 2 C11 C9 CONECT C10 3 C11 S1 H4 CONECT S1 2 C10 C9 CONECT C9 3 N3 S1 N1 CONECT N1 3 C9 C1 H5 CONECT C1 3 N1 C3 C2 CONECT C3 3 C1 C5 H6 CONECT C5 3 C3 C6 H7 CONECT C2 3 C1 C4 H8 CONECT C4 3 C2 C6 H9 CONECT C6 3 C5 C4 C7 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 N2 H12 H13 CONECT N2 3 C8 C22 C18 CONECT C22 4 N2 C21 H15 H16 CONECT C21 4 C22 C20 H17 H18 CONECT C20 4 C21 O2 C19 H19 CONECT O2 2 C20 H20 CONECT C19 4 C20 C18 H21 H22 CONECT C18 4 N2 C19 C23 H23 CONECT C23 4 C18 O1 H24 H25 CONECT O1 2 C23 H26 CONECT H1 1 C13 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C10 CONECT H5 1 N1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C20 CONECT H20 1 O2 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C18 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 O1 END HET 1V2 56 HETNAM 1V2 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2- HETNAM 2 1V2 yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol FORMUL 1V2 C23 H25 Cl2 N3 O2 S1 RESIDUE 1V3 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAI CAC CONECT OAI 1 CAD CONECT CAC 3 CAD CAG CAF CONECT CAG 3 CAC CAK H2 CONECT CAK 3 CAG CL1 CAL CONECT CL1 1 CAK CONECT CAL 3 CAK CAJ H3 CONECT CAJ 3 CAL CAF H4 CONECT CAF 3 CAC CAJ OAE CONECT OAE 2 CAF CAA CONECT CAA 3 CAB OAE CAH CONECT CAH 3 CAA CAN CAO CONECT CAN 3 CAH CAP H5 CONECT CAP 3 CAN CAR H6 CONECT CAR 3 CAP CAQ H7 CONECT CAQ 3 CAR CAO H8 CONECT CAO 3 CAH CAQ H9 CONECT H1 1 CAB CONECT H2 1 CAG CONECT H3 1 CAL CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAP CONECT H7 1 CAR CONECT H8 1 CAQ CONECT H9 1 CAO END HET 1V3 27 HETNAM 1V3 6-chloro-2-phenyl-4H-chromen-4-one FORMUL 1V3 C15 H9 Cl1 O2 RESIDUE 1V4 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAI CAC CONECT OAI 1 CAD CONECT CAC 3 CAD CAG CAF CONECT CAG 3 CAC CAK H2 CONECT CAK 3 CAG F1 CAL CONECT F1 1 CAK CONECT CAL 3 CAK CAJ H3 CONECT CAJ 3 CAL CAF H4 CONECT CAF 3 CAC CAJ OAE CONECT OAE 2 CAF CAA CONECT CAA 3 CAB OAE CAH CONECT CAH 3 CAA CAN CAO CONECT CAN 3 CAH CAP H5 CONECT CAP 3 CAN CAR H6 CONECT CAR 3 CAP CAQ H7 CONECT CAQ 3 CAR CAO H8 CONECT CAO 3 CAH CAQ H9 CONECT H1 1 CAB CONECT H2 1 CAG CONECT H3 1 CAL CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAP CONECT H7 1 CAR CONECT H8 1 CAQ CONECT H9 1 CAO END HET 1V4 27 HETNAM 1V4 6-fluoro-2-phenyl-4H-chromen-4-one FORMUL 1V4 C15 H9 F1 O2 RESIDUE 1V5 60 CONECT F60 1 C53 CONECT C53 3 F60 C52 C54 CONECT C52 3 C53 C51 H57 CONECT C51 3 C52 C50 H56 CONECT C54 3 C53 C55 H58 CONECT C55 3 C54 C50 H59 CONECT C50 3 C51 C55 C16 CONECT C16 4 C50 C47 C31 N48 CONECT C47 4 C16 C31 H12 H15 CONECT C31 4 C16 C47 H9 H1 CONECT N48 3 C16 C27 H49 CONECT C27 3 N48 O30 C39 CONECT O30 1 C27 CONECT C39 3 C27 C45 C40 CONECT C45 3 C39 C37 H38 CONECT C37 3 C45 C33 H23 CONECT C40 3 C39 C32 H24 CONECT C32 3 C40 N41 C33 CONECT N41 3 C32 C44 C18 CONECT C44 3 N41 N28 C43 CONECT N28 2 C44 C46 CONECT C46 3 N28 C18 H25 CONECT C18 3 N41 C46 H22 CONECT C43 3 C44 N42 N34 CONECT N42 2 C43 C33 CONECT C33 3 C37 C32 N42 CONECT N34 3 C43 C26 H14 CONECT C26 4 N34 C35 C21 H10 CONECT C35 4 C26 C19 H8 H13 CONECT C19 4 C35 C20 H29 H7 CONECT C21 4 C26 C36 H2 H5 CONECT C36 4 C21 C20 H3 H6 CONECT C20 4 C19 C36 O17 H4 CONECT O17 2 C20 H11 CONECT H57 1 C52 CONECT H56 1 C51 CONECT H58 1 C54 CONECT H59 1 C55 CONECT H12 1 C47 CONECT H15 1 C47 CONECT H9 1 C31 CONECT H1 1 C31 CONECT H49 1 N48 CONECT H38 1 C45 CONECT H23 1 C37 CONECT H24 1 C40 CONECT H25 1 C46 CONECT H22 1 C18 CONECT H14 1 N34 CONECT H10 1 C26 CONECT H8 1 C35 CONECT H13 1 C35 CONECT H29 1 C19 CONECT H7 1 C19 CONECT H2 1 C21 CONECT H5 1 C21 CONECT H3 1 C36 CONECT H6 1 C36 CONECT H4 1 C20 CONECT H11 1 O17 END HET 1V5 60 HETNAM 1V5 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycy HETNAM 2 1V5 clohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide FORMUL 1V5 C26 H26 F1 N5 O2 RESIDUE 1V8 30 CONECT CAI 3 CAH CAG H1 CONECT CAH 3 CAI OAK CAJ CONECT OAK 2 CAH CAM CONECT CAM 4 OAK OAL H2 H3 CONECT OAL 2 CAM CAJ CONECT CAJ 3 CAH OAL CAP CONECT CAP 3 CAJ CAO H4 CONECT CAO 3 CAP CAG H5 CONECT CAG 3 CAI CAO CAA CONECT CAA 3 CAG OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAR CAE CONECT CAR 3 CAF CAT H6 CONECT CAT 3 CAR CAS H7 CONECT CAS 3 CAT CAQ H8 CONECT CAQ 3 CAS CAE H9 CONECT CAE 3 CAF CAQ CAD CONECT CAD 3 CAE OAN CAB CONECT OAN 1 CAD CONECT CAB 3 CAA CAD H10 CONECT H1 1 CAI CONECT H2 1 CAM CONECT H3 1 CAM CONECT H4 1 CAP CONECT H5 1 CAO CONECT H6 1 CAR CONECT H7 1 CAT CONECT H8 1 CAS CONECT H9 1 CAQ CONECT H10 1 CAB END HET 1V8 30 HETNAM 1V8 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one FORMUL 1V8 C16 H10 O4 RESIDUE 1VF 46 CONECT CAD 4 CAC NAE H1 H2 CONECT CAC 4 CAD NAB H3 H4 CONECT NAB 3 CAC CAA CAG CONECT CAA 4 NAB H6 H7 H8 CONECT CAG 4 NAB CAF H9 H10 CONECT CAF 4 CAG NAE H11 H12 CONECT NAE 3 CAD CAF CAH CONECT CAH 3 NAE OAI CAJ CONECT OAI 1 CAH CONECT CAJ 3 CAH CAO CAK CONECT CAO 3 CAJ CAN H13 CONECT CAN 3 CAO CAM H14 CONECT CAK 3 CAJ CAL H15 CONECT CAL 3 CAK CAM H16 CONECT CAM 3 CAN CAL CAP CONECT CAP 3 CAM OAZ CAQ CONECT OAZ 2 CAP CAY CONECT CAY 3 OAZ CAX CAT CONECT CAX 3 CAY CAW H17 CONECT CAW 3 CAX CAV H18 CONECT CAV 3 CAW CAU H19 CONECT CAU 3 CAV CAT H20 CONECT CAT 3 CAY CAU CAR CONECT CAR 3 CAT OAS CAQ CONECT OAS 1 CAR CONECT CAQ 3 CAP CAR H21 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAC CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAO CONECT H14 1 CAN CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAX CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAU CONECT H21 1 CAQ END HET 1VF 46 HETNAM 1VF 2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chrom HETNAM 2 1VF en-4-one FORMUL 1VF C21 H20 N2 O3 RESIDUE 1VG 32 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC OAA CAK CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI H3 CONECT CAI 3 CAJ CAH H4 CONECT CAH 3 CAI CAG H5 CONECT CAG 3 CAH CAF H6 CONECT CAF 3 CAK CAG OAE CONECT OAE 2 CAF CAD CONECT CAD 3 CAC OAE CAL CONECT CAL 3 CAD CAQ CAM CONECT CAQ 3 CAL CAP H8 CONECT CAP 3 CAQ CAO H9 CONECT CAM 3 CAL CAN H10 CONECT CAN 3 CAM CAO H11 CONECT CAO 3 CAP CAN CAR CONECT CAR 3 CAO NAV NAS CONECT NAV 3 CAR NAU H12 CONECT NAU 2 NAV NAT CONECT NAT 2 NAU NAS CONECT NAS 2 CAR NAT CONECT H1 1 CAC CONECT H3 1 CAJ CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAG CONECT H8 1 CAQ CONECT H9 1 CAP CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 NAV END HET 1VG 32 HETNAM 1VG 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one FORMUL 1VG C16 H10 N4 O2 RESIDUE 1VP 51 CONECT C5 3 C4 O N CONECT C4 4 C5 C3 H19 H20 CONECT C3 3 C4 C16 C2 CONECT C16 3 C3 C17 H23 CONECT C17 3 C16 C H24 CONECT C 3 C17 C1 H25 CONECT C1 3 C C2 H22 CONECT C2 3 C3 C1 H21 CONECT O 1 C5 CONECT N 3 C5 C6 H18 CONECT C6 4 N C7 H16 H17 CONECT C7 3 C6 O1 N1 CONECT O1 1 C7 CONECT O2 1 C13 CONECT C13 3 O2 C14 N2 CONECT C14 4 C13 H12 H13 H14 CONECT N2 3 C13 C12 H11 CONECT C12 4 N2 C11 H9 H10 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H5 H6 CONECT C9 4 C10 C8 H3 H4 CONECT C8 4 C9 N1 C15 H2 CONECT N1 3 C7 C8 H15 CONECT C15 3 C8 O3 O4 CONECT O3 1 C15 CONECT O4 2 C15 H1 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C CONECT H22 1 C1 CONECT H21 1 C2 CONECT H18 1 N CONECT H16 1 C6 CONECT H17 1 C6 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H11 1 N2 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H2 1 C8 CONECT H15 1 N1 CONECT H1 1 O4 END HET 1VP 51 HETNAM 1VP N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine FORMUL 1VP C18 H25 N3 O5 RESIDUE 1VR 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA N CG HB CONECT N 3 CB H H1 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG H3 H4 H5 CONECT CD1 4 CG H6 H7 H8 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT H 1 N CONECT H1 1 N CONECT HG 1 CG CONECT H3 1 CD2 CONECT H4 1 CD2 CONECT H5 1 CD2 CONECT H6 1 CD1 CONECT H7 1 CD1 CONECT H8 1 CD1 CONECT HXT 1 OXT END HET 1VR 22 HETSYN 1VR beta-3-homovaline HETNAM 1VR (3R)-3-amino-4-methylpentanoic acid FORMUL 1VR C6 H13 N1 O2 RESIDUE 1VU 92 CONECT O14 1 P2 CONECT P2 4 O14 O15 O16 O13 CONECT O15 2 P2 H1 CONECT O16 2 P2 H2 CONECT O13 2 P2 C23 CONECT C23 4 O13 C22 C15 H3 CONECT C22 4 C23 O12 C16 H4 CONECT O12 2 C22 H5 CONECT C16 4 C22 N2 O11 H6 CONECT N2 3 C16 C21 C17 CONECT C21 3 N2 N6 C18 CONECT N6 2 C21 C20 CONECT C20 3 N6 N5 H7 CONECT N5 2 C20 C19 CONECT C19 3 N5 N4 C18 CONECT N4 3 C19 H8 H9 CONECT C18 3 C21 C19 N3 CONECT N3 2 C18 C17 CONECT C17 3 N2 N3 H10 CONECT O11 2 C16 C15 CONECT C15 4 C23 O11 C14 H11 CONECT C14 4 C15 O10 H12 H13 CONECT O10 2 C14 P1 CONECT P1 4 O10 O8 O9 O7 CONECT O8 2 P1 H14 CONECT O9 1 P1 CONECT O7 2 P1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 1 P CONECT O6 2 P H15 CONECT O4 2 P C13 CONECT C13 4 O4 C10 H16 H17 CONECT C10 4 C13 C11 C12 C9 CONECT C11 4 C10 H18 H19 H20 CONECT C12 4 C10 H21 H22 H23 CONECT C9 4 C10 O3 C8 H24 CONECT O3 2 C9 H25 CONECT C8 3 C9 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C7 H26 CONECT C7 4 N1 C6 H27 H28 CONECT C6 4 C7 C5 H29 H30 CONECT C5 3 C6 O1 N CONECT O1 1 C5 CONECT N 3 C5 C4 H31 CONECT C4 4 N C3 H32 H33 CONECT C3 4 C4 S H34 H35 CONECT S 2 C3 C2 CONECT C2 3 S O C1 CONECT O 1 C2 CONECT C1 4 C2 C H36 H37 CONECT C 4 C1 H38 H39 H40 CONECT H1 1 O15 CONECT H2 1 O16 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 O12 CONECT H6 1 C16 CONECT H7 1 C20 CONECT H8 1 N4 CONECT H9 1 N4 CONECT H10 1 C17 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 xxCONECT H14 1 O8 xxCONECT H15 1 O6 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C9 CONECT H25 1 O3 CONECT H26 1 N1 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C6 CONECT H30 1 C6 CONECT H31 1 N CONECT H32 1 C4 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C CONECT H39 1 C CONECT H40 1 C END HET 1VU 92 HETNAM 1VU propionyl Coenzyme A FORMUL 1VU C24 H40 N7 O17 P3 S1 RESIDUE 1VY 39 CONECT O7 2 C7 H17 CONECT C7 3 O7 C6 N8 CONECT C6 3 C7 C9 N5 CONECT C9 4 C6 H1 H2 H3 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H5 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C7 C8A C1' CONECT C1' 4 N8 C2' H6 H7 CONECT C2' 4 C1' O2' C3' H8 CONECT O2' 2 C2' H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 C3' O4' C5' H12 CONECT O4' 2 C4' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' H16 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C1' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 O4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 O5' CONECT H17 1 O7 END HET 1VY 39 HETNAM 1VY 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropter HETNAM 2 1VY idin-8(2H)-yl)-D-ribitol FORMUL 1VY C12 H16 N4 O7 RESIDUE 1VZ 57 CONECT CAN 4 CAG NAX H1 H2 CONECT CAG 4 CAN CAH H3 H4 CONECT CAH 4 CAG CAO H5 H6 CONECT CAO 4 CAH NAX H7 H8 CONECT NAX 3 CAN CAO CAU CONECT CAU 4 NAX CAK CAJ H10 CONECT CAK 4 CAU CAR H11 H12 CONECT CAR 4 CAK NAW H13 H14 CONECT CAJ 4 CAU CAQ H15 H16 CONECT CAQ 4 CAJ NAW H17 H18 CONECT NAW 3 CAR CAQ CAT CONECT CAT 3 NAW CAD CAC CONECT CAD 3 CAT CAB H19 CONECT CAB 3 CAD CAS H20 CONECT CAC 3 CAT CAA H21 CONECT CAA 3 CAC CAS H22 CONECT CAS 3 CAB CAA CAI CONECT CAI 4 CAS CAP H23 H24 CONECT CAP 4 CAI NAV H25 H26 CONECT NAV 3 CAP CAL CAM CONECT CAL 4 NAV CAE H28 H29 CONECT CAE 4 CAL CAF H30 H31 CONECT CAF 4 CAE CAM H32 H33 CONECT CAM 4 NAV CAF H34 H35 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAU CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAR CONECT H14 1 CAR CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAD CONECT H20 1 CAB CONECT H21 1 CAC CONECT H22 1 CAA CONECT H23 1 CAI CONECT H24 1 CAI CONECT H25 1 CAP CONECT H26 1 CAP CONECT H28 1 CAL CONECT H29 1 CAL CONECT H30 1 CAE CONECT H31 1 CAE CONECT H32 1 CAF CONECT H33 1 CAF CONECT H34 1 CAM CONECT H35 1 CAM END HET 1VZ 57 HETNAM 1VZ 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phen HETNAM 2 1VZ yl}piperidine FORMUL 1VZ C21 H33 N3 RESIDUE 1W0 38 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H2 CONECT C7 4 C5 C8 C12 N15 CONECT C8 4 C7 C9 H3 H4 CONECT C17 3 C22 C3 C18 CONECT C20 3 N19 N21 H5 CONECT C22 3 C17 N21 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 H8 CONECT C3 3 C4 C17 C2 CONECT C9 4 C8 O10 H9 H10 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H12 CONECT C12 4 C7 C11 O13 H13 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C7 C14 CONECT N16 3 C14 H14 H15 CONECT C18 3 C17 N19 H16 CONECT N19 2 C20 C18 CONECT N21 2 C20 C22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N16 CONECT H15 1 N16 CONECT H16 1 C18 END HET 1W0 38 HETNAM 1W0 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetra HETNAM 2 1W0 hydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine FORMUL 1W0 C16 H16 N4 O2 RESIDUE 1W1 41 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H1 CONECT C8 4 N7 C9 H2 H3 CONECT C10 4 C17 C9 C11 N15 CONECT C17 3 C10 C22 C18 CONECT C20 3 C21 C19 F24 CONECT C21 3 C20 C22 H4 CONECT C22 3 C17 C21 F23 CONECT C1 3 C6 C2 H5 CONECT C2 3 C1 C3 H6 CONECT C3 3 C4 C2 C25 CONECT N5 2 C4 C6 CONECT N7 3 C4 C8 C12 CONECT C9 4 C8 C10 H7 H8 CONECT C11 4 C10 C12 O13 H9 CONECT C12 4 N7 C11 H10 H11 CONECT O13 2 C11 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C10 C14 CONECT N16 3 C14 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT F23 1 C22 CONECT F24 1 C20 CONECT C25 2 C3 N26 CONECT N26 1 C25 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C21 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N16 CONECT H13 1 N16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1W1 41 HETNAM 1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a- HETNAM 2 1W1 tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine- HETNAM 3 1W1 3-carbonitrile FORMUL 1W1 C18 H15 F2 N5 O1 RESIDUE 1W2 41 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H1 CONECT C8 4 N7 C9 H2 H3 CONECT C10 4 C9 C11 O15 H4 CONECT C17 3 C22 C11 C18 CONECT C20 3 C21 C19 F24 CONECT C21 3 C20 C22 H5 CONECT C22 3 C17 C21 F23 CONECT C1 3 C6 C2 H6 CONECT C2 3 C1 C3 H7 CONECT C3 3 C4 C2 C25 CONECT N5 2 C4 C6 CONECT N7 3 C4 C8 C12 CONECT C9 4 C8 C10 H8 H9 CONECT C11 4 C10 C17 C12 N13 CONECT C12 4 N7 C11 H10 H11 CONECT N13 2 C11 C14 CONECT C14 3 N13 O15 N16 CONECT O15 2 C10 C14 CONECT N16 3 C14 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT F23 1 C22 CONECT F24 1 C20 CONECT C25 2 C3 N26 CONECT N26 1 C25 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N16 CONECT H13 1 N16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1W2 41 HETNAM 1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a- HETNAM 2 1W2 tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine- HETNAM 3 1W2 3-carbonitrile FORMUL 1W2 C18 H15 F2 N5 O1 RESIDUE 1W3 42 CONECT CAC 4 CAR H1 H2 H3 CONECT CAR 3 CAC CAX CAU CONECT CAX 3 CAR CAJ CAW CONECT CAJ 3 CAX CAI H4 CONECT CAI 3 CAJ CAQ H5 CONECT CAQ 3 CAI OAE CAM CONECT OAE 2 CAQ H6 CONECT CAM 3 CAQ CAW H7 CONECT CAW 3 CAX CAM OAN CONECT OAN 2 CAW CAV CONECT CAV 3 OAN OAD CAU CONECT OAD 1 CAV CONECT CAU 3 CAR CAV CAH CONECT CAH 3 CAU CAG H8 CONECT CAG 3 CAH CAS H9 CONECT CAS 3 CAG CAK CAL CONECT CAK 3 CAS CAO H10 CONECT CAO 3 CAK CAA CAT CONECT CAA 4 CAO H11 H12 H13 CONECT CAT 3 CAO OAF CAP CONECT OAF 2 CAT H14 CONECT CAP 3 CAT CAB CAL CONECT CAB 4 CAP H15 H16 H17 CONECT CAL 3 CAS CAP H18 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 OAE CONECT H7 1 CAM CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAK CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 OAF CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAL END HET 1W3 42 HETSYN 1W3 (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl HETSYN 2 1W3 -2H-chromen-2-one HETNAM 1W3 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)etheny HETNAM 2 1W3 l]-4-methyl-2H-chromen-2-one FORMUL 1W3 C20 H18 O4 RESIDUE 1W4 54 CONECT C1 3 O2 C3 S1 CONECT O2 1 C1 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C12 CONECT C8 3 C3 C7 H3 CONECT N9 3 C5 C10 C11 CONECT C10 4 N9 H4 H5 H6 CONECT C11 4 N9 H7 H8 H9 CONECT C12 3 C7 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 O28 CONECT C18 3 C17 C19 C27 CONECT C19 3 C14 C18 H13 CONECT C26 4 C16 H14 H15 H16 CONECT C27 4 C18 H17 H18 H19 CONECT O28 2 C17 H20 CONECT S1 2 C1 C2 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 O28 CONECT C2 3 S1 C9 C23 CONECT C9 3 C2 C20 H21 CONECT C20 3 C9 C21 H22 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H23 CONECT C23 3 C2 C22 H24 CONECT F1 1 C21 CONECT H21 1 C9 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C23 END HET 1W4 54 HETNAM 1W4 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydrox HETNAM 2 1W4 y-3,5-dimethylphenyl)ethenyl]benzenecarbothioate FORMUL 1W4 C25 H24 F1 N1 O2 S1 RESIDUE 1W6 38 CONECT O12 1 C12 CONECT C12 3 O12 C26 N13 CONECT C26 3 C12 S27 N30 CONECT S27 2 C26 C28 CONECT C28 3 S27 C34 C29 CONECT C34 3 C28 C33 H1 CONECT C33 3 C34 C32 H2 CONECT C32 3 C33 C31 H3 CONECT C31 3 C32 C29 H4 CONECT C29 3 C28 C31 N30 CONECT N30 2 C26 C29 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 O19 N20 CONECT O19 1 C19 CONECT N20 3 C19 C21 H8 CONECT C21 3 N20 O22 O21 CONECT O22 1 C21 CONECT O21 2 C21 C37 CONECT C37 4 O21 C38 H9 H10 CONECT C38 4 C37 H11 H12 H13 CONECT H1 1 C34 CONECT H2 1 C33 CONECT H3 1 C32 CONECT H4 1 C31 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 N20 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H13 1 C38 END HET 1W6 38 HETNAM 1W6 ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophe HETNAM 2 1W6 n-3-yl}carbonyl)carbamate FORMUL 1W6 C16 H13 N3 O4 S2 RESIDUE 1W7 44 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C7 3 C2 C5 H3 CONECT C8 4 N2 H4 H5 H6 CONECT C9 4 C2 C12 H7 H8 CONECT C10 3 C11 C18 H9 CONECT C11 3 C10 C19 C20 CONECT C12 4 C9 C13 H10 H11 CONECT C13 3 C12 N2 O2 CONECT C15 4 C16 S1 H12 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H14 CONECT C18 3 C10 C16 H15 CONECT C19 3 C11 C17 H16 CONECT N1 3 C5 S1 H17 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT C20 4 C11 H18 H19 H20 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N1 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 1W7 44 HETNAM 1W7 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4 HETNAM 2 1W7 -methylphenyl)methanesulfonamide FORMUL 1W7 C18 H20 N2 O3 S1 RESIDUE 1W8 60 CONECT N 2 O C2 CONECT C 4 C1 HC1 HC2 HC3 CONECT O 2 N C1 CONECT C1 4 C O H11C H12C CONECT N1 2 C3 S CONECT O1 1 C5 CONECT S1 2 C7 C11 CONECT C2 3 N C3 C5 CONECT N2 2 C3 C4 CONECT O2 1 C8 CONECT S2 2 C10 C12 CONECT C3 3 N1 C2 N2 CONECT N3 3 C4 H31N H32N CONECT O3 1 C21 CONECT S3 2 C12 C14 CONECT C4 3 N2 N3 S CONECT N4 3 C5 C6 H4 CONECT O4 2 C21 HA CONECT C5 3 O1 C2 N4 CONECT N5 3 C7 C8 C9 CONECT C6 4 N4 C7 C8 H6 CONECT N6 2 C12 C13 CONECT C7 4 S1 N5 C6 H7 CONECT N7 3 C17 C18 C20 CONECT C8 3 O2 N5 C6 CONECT C9 3 N5 C10 C21 CONECT C10 3 S2 C9 C11 CONECT C11 4 S1 C10 H111 H112 CONECT C12 3 S2 S3 N6 CONECT C13 3 N6 C14 C15 CONECT C14 3 S3 C13 H14 CONECT C15 3 C13 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 N7 C16 H17 CONECT C18 3 N7 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 4 N7 H201 H202 H203 CONECT C21 3 O3 O4 C9 CONECT S 2 N1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 END HET 1W8 60 HETNAM 1W8 Ceftaroline FORMUL 1W8 C22 H21 N8 O5 S4 1+ RESIDUE 1WE 23 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 4 CA H5 H6 H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CD2 3 CG CE2 H11 CONECT CE1 3 CD1 CZ H12 CONECT CE2 3 CD2 CZ H13 CONECT CZ 3 CE1 CE2 H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CE1 CONECT H13 1 CE2 CONECT H14 1 CZ END HET 1WE 23 HETSYN 1WE Dextroamphetamine, D-amphetamine, Dexamphetamine, Dexed HETSYN 2 1WE rine, Dextrostat HETNAM 1WE (2S)-1-phenylpropan-2-amine FORMUL 1WE C9 H13 N1 RESIDUE 1WF 27 CONECT C 4 CA H1 H2 H3 CONECT OH 2 CZ H4 CONECT CZ 3 OH CE1 CE2 CONECT CE1 3 CZ CD1 H5 CONECT CD1 3 CE1 CG H6 CONECT CE2 3 CZ CD2 H7 CONECT CD2 3 CE2 CG H8 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H9 H10 CONECT CA 4 C CB N H11 CONECT N 3 CA C10 H12 CONECT C10 4 N H14 H15 H16 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 OH CONECT H5 1 CE1 CONECT H6 1 CD1 CONECT H7 1 CE2 CONECT H8 1 CD2 CONECT H9 1 CB CONECT H10 1 CB CONECT H11 1 CA CONECT H12 1 N CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 END HET 1WF 27 HETSYN 1WF 4-Hydroxymethamphetamine HETNAM 1WF 4-[(2S)-2-(methylamino)propyl]phenol FORMUL 1WF C10 H15 N1 O1 RESIDUE 1WG 14 CONECT O01 1 C02 CONECT C02 3 O01 C03 C10 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C06 O09 C10 CONECT O09 2 C08 H3 CONECT C10 3 C02 C08 H4 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 O09 CONECT H4 1 C10 END HET 1WG 14 HETSYN 1WG 2,5-dihydroxybenzoquinone HETNAM 1WG 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione FORMUL 1WG C6 H4 O4 RESIDUE 1WH 44 CONECT C 3 C7A N2 O2 CONECT C7A 3 C C2 C3A CONECT N 3 C1 H1 H2 CONECT C1 4 N C3 H4 H5 CONECT C2 3 C7A C3 C14 CONECT C3 3 C1 C2 C5 CONECT C4 4 C5 H6 H7 H8 CONECT C5 3 C3 C4 N1 CONECT N1 2 C5 C3A CONECT C3A 3 C7A N1 C6 CONECT C6 4 C3A N2 H9 H10 CONECT N2 3 C C6 C7 CONECT C7 4 N2 C8 H11 H12 CONECT C8 4 C7 O1 H13 H14 CONECT O1 2 C8 C10 CONECT C10 4 O1 H15 H16 H17 CONECT C14 3 C2 C15 C19 CONECT C15 3 C14 CL C16 CONECT CL 1 C15 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H19 CONECT C19 3 C14 C18 H20 CONECT O2 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C16 CONECT H19 1 C18 CONECT H20 1 C19 END HET 1WH 44 HETNAM 1WH 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy HETNAM 2 1WH l)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one FORMUL 1WH C18 H19 Cl2 N3 O2 RESIDUE 1WL 50 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H1 CONECT O04 2 N03 H2 CONECT C05 4 C02 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 C27 H15 H16 CONECT C27 3 C26 N28 C31 CONECT N28 3 C27 C29 H17 CONECT C29 3 N28 N30 H18 CONECT N30 2 C29 C31 CONECT C31 3 C27 N30 H20 CONECT H1 1 N03 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 N28 CONECT H18 1 C29 CONECT H20 1 C31 END HET 1WL 50 HETNAM 1WL Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl} HETNAM 2 1WL -N-hydroxy-L-histidinamide FORMUL 1WL C23 H19 N5 O3 RESIDUE 1WM 55 CONECT O01 2 N02 H1 CONECT N02 3 O01 C03 H2 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 O27 C29 H15 CONECT O27 2 C26 H16 CONECT C29 3 C26 C30 C35 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 O33 C34 CONECT O33 2 C32 H19 CONECT C34 3 C32 C35 H20 CONECT C35 3 C29 C34 H21 CONECT H1 1 O01 CONECT H2 1 N02 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 O27 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 O33 CONECT H20 1 C34 CONECT H21 1 C35 END HET 1WM 55 HETNAM 1WM (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl] HETNAM 2 1WM benzoyl}-N,beta-dihydroxy-L-tyrosinamide FORMUL 1WM C26 H21 N3 O5 RESIDUE 1WN 58 CONECT O01 2 N02 H1 CONECT N02 3 O01 C03 H2 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 O27 C28 C29 CONECT O27 2 C26 H15 CONECT C28 4 C26 H16 H17 H18 CONECT C29 3 C26 C30 C35 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 O33 C34 CONECT O33 2 C32 H21 CONECT C34 3 C32 C35 H22 CONECT C35 3 C29 C34 H23 CONECT H1 1 O01 CONECT H2 1 N02 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 O27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 O33 CONECT H22 1 C34 CONECT H23 1 C35 END HET 1WN 58 HETNAM 1WN (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl] HETNAM 2 1WN benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide FORMUL 1WN C27 H23 N3 O5 RESIDUE 1WP 41 CONECT C1 4 C2 C6 N7 C10 CONECT C2 4 C1 C3 O9 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C1 C5 H8 H9 CONECT N7 2 C1 C8 CONECT C8 3 N7 O9 N17 CONECT O9 2 C2 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H14 CONECT C16 3 C14 C18 C22 CONECT N17 3 C8 H15 H10 CONECT C18 3 C16 N19 H16 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H17 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C16 C21 H18 CONECT CL1 1 C21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 N17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H10 1 N17 END HET 1WP 41 HETNAM 1WP (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6, HETNAM 2 1WP 7,7a-hexahydro-1,3-benzoxazol-2-amine FORMUL 1WP C18 H18 Cl1 N3 O1 RESIDUE 1WQ 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C26 H4 CONECT O4 2 C2 C5 CONECT C5 3 O4 C6 C24 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 C23 CONECT C9 4 C8 N10 H7 H8 CONECT N10 3 C9 C11 C15 CONECT C11 4 N10 C12 H10 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 4 N10 C14 H15 H16 CONECT C16 3 C13 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 CL C21 CONECT CL 1 C19 CONECT C21 3 C19 C22 H19 CONECT C22 3 C16 C21 H20 CONECT C23 3 C8 C24 H21 CONECT C24 3 C5 C23 N25 CONECT N25 3 C24 C26 H22 CONECT C26 3 C2 N25 O27 CONECT O27 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 N25 END HET 1WQ 47 HETNAM 1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl HETNAM 2 1WQ ]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one FORMUL 1WQ C21 H21 Cl1 N2 O2 RESIDUE 1WS 47 CONECT O23 1 C21 CONECT C21 3 O23 N22 C8 CONECT N22 3 C21 C24 H22 CONECT C24 4 N22 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 H271 H272 CONECT C8 3 C21 C7 N9 CONECT C7 3 C8 C4 C6 CONECT C4 4 C7 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT N9 2 C8 N10 CONECT N10 3 N9 C6 H10 CONECT C6 3 C7 N10 C1 CONECT C1 3 C6 C11 C2 CONECT C11 3 C1 N12 N13 CONECT N12 3 C11 N5 H12 CONECT N5 2 N12 C2 CONECT C2 3 C3 C1 N5 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 F20 C17 CONECT F20 1 C18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 END HET 1WS 47 HETNAM 1WS N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tet HETNAM 2 1WS rahydropyrazolo[3,4-e]indazole-3-carboxamide FORMUL 1WS C18 H20 F1 N7 O1 RESIDUE 1WT 57 CONECT N1 2 C2 C11 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C4A H3 CONECT C4A 3 C4 N5 C11 CONECT N5 3 C4A C6 C12 CONECT C6 3 N5 C6A O13 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H4 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 N10 H5 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 N11 CONECT N11 3 C10 C11 C14 CONECT C11 3 N1 C4A N11 CONECT C12 4 N5 H6 H7 H8 CONECT O13 1 C6 CONECT C14 4 N11 C15 H9 H10 CONECT C15 4 C14 H11 H12 H13 CONECT C16 4 C8 C17 H14 H15 CONECT C17 4 C16 O18 H16 H17 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C25 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 N22 H19 CONECT N22 3 C21 O23 C24 CONECT O23 2 N22 H20 CONECT C24 3 N22 C25 C26 CONECT C25 3 C19 C24 C29 CONECT C26 3 C24 C27 H21 CONECT C27 3 C26 C28 H22 CONECT C28 3 C27 C29 H23 CONECT C29 3 C25 C28 H24 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 O23 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C29 END HET 1WT 57 HETNAM 1WT 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethy HETNAM 2 1WT l]dipyrido[3,2-[1,4]diazepin-6-one FORMUL 1WT C25 H24 N5 O3 RESIDUE 1WU 33 CONECT F7 1 C3 CONECT C3 3 F7 C5 C1 CONECT C5 3 C3 C6 H1 CONECT C6 3 C5 C8 C4 CONECT C8 4 C6 N9 H2 H3 CONECT N9 3 C8 H4 H5 CONECT C4 3 C6 C2 H7 CONECT C2 3 C4 C1 H8 CONECT C1 3 C3 C2 O10 CONECT O10 2 C1 C15 CONECT C15 3 O10 C13 C16 CONECT C13 3 C15 C11 H9 CONECT C16 3 C15 C14 H10 CONECT C14 3 C16 C12 H11 CONECT C12 3 C14 C18 C11 CONECT C18 4 C12 O19 H12 H6 CONECT O19 2 C18 B17 CONECT B17 3 O19 C11 O20 CONECT C11 3 C13 C12 B17 CONECT O20 2 B17 H13 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N9 CONECT H5 1 N9 CONECT H7 1 C4 CONECT H8 1 C2 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 O20 CONECT H6 1 C18 END HET 1WU 33 HETSYN 1WU 6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaboro HETSYN 2 1WU l-1(3H)-ol HETNAM 1WU 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1( HETNAM 2 1WU 3H)-ol FORMUL 1WU C14 H13 B1 F1 N1 O3 RESIDUE 1WV 53 CONECT C10 4 C09 C11 H1 H7 CONECT C13 4 C12 C14 H2 H9 CONECT C17 4 O16 C18 H3 H4 CONECT C20 4 C18 O21 H5 H6 CONECT C07 3 C08 H8 C1 CONECT C08 3 C07 C09 H10 CONECT C09 4 C10 C08 H12 H13 CONECT C11 4 C10 C12 H14 H11 CONECT C12 4 C13 C11 H15 H19 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C17 C14 CONECT C18 4 C17 C20 O19 H16 CONECT O19 2 C18 H17 CONECT O21 2 C20 H18 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H8 1 C07 CONECT H10 1 C08 CONECT H12 1 C09 CONECT H13 1 C09 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C18 CONECT H17 1 O19 CONECT H18 1 O21 CONECT C1 4 C07 C2 H20 H21 CONECT C2 4 C1 C3 H22 H23 CONECT C3 4 C2 C4 H24 H25 CONECT C4 4 C3 C5 H26 H27 CONECT C5 4 C4 C6 H28 H29 CONECT C6 4 C5 H30 H31 H32 CONECT H7 1 C10 CONECT H9 1 C13 CONECT H11 1 C11 CONECT H19 1 C12 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C6 END HET 1WV 53 HETNAM 1WV (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate FORMUL 1WV C17 H32 O4 RESIDUE 1WY 50 CONECT C2 3 N1 N4 N7 CONECT C3 3 C5 C22 N1 CONECT C5 3 C3 C6 CL1 CONECT C6 3 C5 N4 H1 CONECT C8 3 N7 C10 C9 CONECT C11 3 C13 C9 N16 CONECT C12 3 C10 C13 H2 CONECT O14 2 C15 C10 CONECT C15 4 O14 H3 H4 H5 CONECT C17 3 C19 N16 O18 CONECT C19 4 C17 C20 H6 H7 CONECT C23 3 C22 N25 H8 CONECT C24 3 C27 C22 C26 CONECT C27 3 C24 C28 H9 CONECT C30 3 C28 C29 H10 CONECT CL1 1 C5 CONECT C22 3 C3 C23 C24 CONECT C28 3 C27 C30 H11 CONECT C29 3 C30 C26 H12 CONECT C26 3 C24 C29 N25 CONECT N25 3 C23 C26 H13 CONECT N1 2 C2 C3 CONECT N4 2 C2 C6 CONECT N7 3 C2 C8 H14 CONECT C10 3 C8 C12 O14 CONECT C13 3 C11 C12 H15 CONECT C9 3 C8 C11 H16 CONECT N16 3 C11 C17 H17 CONECT O18 1 C17 CONECT C20 4 C19 H18 H19 H20 CONECT H1 1 C6 CONECT H2 1 C12 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C23 CONECT H9 1 C27 CONECT H10 1 C30 CONECT H11 1 C28 CONECT H12 1 C29 CONECT H13 1 N25 CONECT H14 1 N7 CONECT H15 1 C13 CONECT H16 1 C9 CONECT H17 1 N16 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 1WY 50 HETNAM 1WY N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}- HETNAM 2 1WY 4-methoxyphenyl)propanamide FORMUL 1WY C22 H20 Cl1 N5 O2 RESIDUE 1WZ 44 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAJ CAT CONECT CAJ 3 CAP CAR H4 CONECT CAT 3 CAP OAG CAQ CONECT OAG 2 CAT H5 CONECT CAQ 3 CAT CAB CAK CONECT CAB 4 CAQ H6 H7 H8 CONECT CAK 3 CAQ CAR H9 CONECT CAR 3 CAJ CAK CAH CONECT CAH 3 CAR CAI H10 CONECT CAI 3 CAH CAS H11 CONECT CAS 3 CAI CAM CAL CONECT CAM 3 CAS CAV H12 CONECT CAL 3 CAS CAU H13 CONECT CAU 3 CAL CAO CAN CONECT CAO 3 CAU OAF OAE CONECT OAF 2 CAO H14 CONECT OAE 1 CAO CONECT CAN 3 CAU CAV H15 CONECT CAV 3 CAM CAN NAW CONECT NAW 3 CAV CAD CAC CONECT CAD 4 NAW H16 H17 H18 CONECT CAC 4 NAW H19 H20 H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 OAG CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAK CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 OAF CONECT H15 1 CAN CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAC END HET 1WZ 44 HETSYN 1WZ (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)b HETSYN 2 1WZ enzoic acid HETNAM 1WZ 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylpheny HETNAM 2 1WZ l)ethenyl]benzoic acid FORMUL 1WZ C19 H21 N1 O3 RESIDUE 1X0 26 CONECT C17 3 C18 O19 OXT CONECT C18 4 C17 N20 C24 H14 CONECT O19 1 C17 CONECT N20 3 C18 H15 H1 CONECT C24 4 C18 C25 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C25 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 3 C27 H24 C1 CONECT H14 1 C18 CONECT H15 1 N20 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT CONECT H1 1 N20 CONECT C1 3 C28 H2 H3 CONECT H2 1 C1 CONECT H3 1 C1 END HET 1X0 26 HETNAM 1X0 (2S)-2-aminooct-7-enoic acid FORMUL 1X0 C8 H15 N1 O2 RESIDUE 1X1 24 CONECT C30 3 N31 O32 OXT CONECT N31 3 C30 C33 C37 CONECT O32 1 C30 CONECT C33 4 N31 C34 H28 H29 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 N31 C36 H32 H33 CONECT C38 3 C34 C39 H34 CONECT C39 3 C38 C40 H35 CONECT C40 3 C39 C41 H36 CONECT C41 3 C35 C40 H37 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C40 CONECT H37 1 C41 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1X1 24 HETNAM 1X1 3,4-dihydroisoquinoline-2(1H)-carboxylic acid FORMUL 1X1 C10 H11 N1 O2 RESIDUE 1X3 103 CONECT C21 3 O22 O23 N20 CONECT O22 1 C21 CONECT O23 2 C21 C42 CONECT C42 4 O23 C46 C43 H38 CONECT C46 4 C42 C45 H45 H46 CONECT C45 4 C46 C44 H43 H44 CONECT C44 4 C45 C43 H41 H42 CONECT C43 4 C42 C44 H39 H40 CONECT C17 3 C18 O19 N10 CONECT C18 4 C17 N20 C24 H14 CONECT O19 1 C17 CONECT N20 3 C21 C18 H15 CONECT C24 4 C18 C25 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C25 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 4 C27 C29 H24 H25 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C3 N4 C6 CONECT C3 4 C1 C2 C8 H3 CONECT N4 3 C2 C14 H4 CONECT O5 1 C6 CONECT C6 3 C2 O5 N7 CONECT C8 4 C3 C29 H6 H7 CONECT C29 4 C28 C8 H26 H27 CONECT N7 3 C6 S47 H5 CONECT S47 4 N7 O49 O50 C48 CONECT O49 1 S47 CONECT O50 1 S47 CONECT C48 4 S47 C52 C51 H47 CONECT C52 4 C48 C51 H50 H51 CONECT C51 4 C48 C52 H48 H49 CONECT N10 3 C17 C11 C9 CONECT C11 4 N10 C14 C12 H10 CONECT C14 3 N4 C11 O15 CONECT O15 1 C14 CONECT C12 4 C11 C13 H11 H12 CONECT C13 4 C12 C9 O16 H13 CONECT C9 4 N10 C13 H8 H9 CONECT O16 2 C13 C30 CONECT C30 3 O16 N31 O32 CONECT N31 3 C30 C33 C37 CONECT O32 1 C30 CONECT C33 4 N31 C34 H28 H29 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 N31 C36 H32 H33 CONECT C38 3 C34 C39 H34 CONECT C39 3 C38 C40 H35 CONECT C40 3 C39 C41 H36 CONECT C41 3 C35 C40 H37 CONECT H38 1 C42 CONECT H45 1 C46 CONECT H46 1 C46 CONECT H43 1 C45 CONECT H44 1 C45 CONECT H41 1 C44 CONECT H42 1 C44 CONECT H39 1 C43 CONECT H40 1 C43 CONECT H14 1 C18 CONECT H15 1 N20 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H5 1 N7 CONECT H47 1 C48 CONECT H50 1 C52 CONECT H51 1 C52 CONECT H48 1 C51 CONECT H49 1 C51 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C40 CONECT H37 1 C41 END HET 1X3 103 HETNAM 1X3 (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]ami HETNAM 2 1X3 no}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxoocta HETNAM 3 1X3 decahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopent HETNAM 4 1X3 adecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate FORMUL 1X3 C37 H51 N5 O9 S1 RESIDUE 1X4 23 CONECT O1P 2 P H1 CONECT P 4 O1P O2P O3P O5' CONECT O2P 1 P CONECT O3P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O1' C3' H5 CONECT O1' 2 C4' C1' CONECT C3' 4 C4' C2' H6 H7 CONECT C2' 4 C3' C1' H8 H9 CONECT C1' 4 O1' C2' O1 H10 CONECT O1 2 C1' H11 CONECT H1 1 O1P CONECT H2 1 O3P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C3' CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 C1' CONECT H11 1 O1 END HET 1X4 23 HETNAM 1X4 2,3-dideoxyribose-5-phosphate FORMUL 1X4 C5 H11 O6 P1 RESIDUE 1X5 43 CONECT CAA 3 CAB CAC NAD CONECT CAB 3 CAA CAE CAF CONECT CAC 3 CAA CAG HAC CONECT NAD 3 CAA CAU HNAD CONECT CAE 3 CAB CAH HAE CONECT CAF 3 CAB OAI OAJ CONECT CAG 3 CAC CAH HAG CONECT CAH 3 CAE CAG NAQ CONECT OAI 2 CAF HOAI CONECT OAJ 1 CAF CONECT CAK 3 CAL CAM CAN CONECT CAL 3 CAK CAO HAL CONECT CAM 3 CAK NAP HAM CONECT CAN 4 CAK NAQ HAN HANA CONECT CAO 3 CAL CAR HAO CONECT NAP 2 CAM CAR CONECT NAQ 3 CAH CAN CAS CONECT CAR 3 CAO NAP HAR CONECT CAS 4 NAQ HAS HASA HASB CONECT CAT 4 CAU CAV CAW HAT CONECT CAU 3 NAD CAT OAX CONECT CAV 4 CAT CAW HAV HAVA CONECT CAW 4 CAT CAV HAW HAWA CONECT OAX 1 CAU CONECT HAC 1 CAC CONECT HNAD 1 NAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HOAI 1 OAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW END HET 1X5 43 HETNAM 1X5 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylme HETNAM 2 1X5 thyl)amino]benzoic acid FORMUL 1X5 C18 H19 N3 O3 RESIDUE 1X6 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB C7 CONECT C7 3 OG O8 C6 CONECT O8 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 3 C5 H41N H42N CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT HXT 1 OXT END HET 1X6 22 HETNAM 1X6 O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE FORMUL 1X6 C6 H10 N2 O4 RESIDUE 1XA 23 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAD CONECT CAD 3 CAH CAE CAC CONECT CAE 3 CAD CAG NAA CONECT CAG 4 CAE H6 H7 H8 CONECT NAA 2 CAE OAB CONECT OAB 2 NAA CAC CONECT CAC 3 CAD OAB NAF CONECT NAF 3 CAC H9 H10 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 NAF CONECT H10 1 NAF END HET 1XA 23 HETNAM 1XA 3-methyl-4-phenyl-1,2-oxazol-5-amine FORMUL 1XA C10 H10 N2 O1 RESIDUE 1XB 45 CONECT C23 3 C24 C22 H1 CONECT C28 3 C27 C22 H2 CONECT C24 3 C23 C25 H3 CONECT C27 3 C28 C25 H4 CONECT C8 3 C6 C9 C12 CONECT C22 3 C23 C28 C21 CONECT C5 3 C3 C6 C21 CONECT C3 3 C5 C2 C4 CONECT C25 3 C24 C27 CL2 CONECT C6 3 C8 C5 S7 CONECT C9 3 C8 C14 O10 CONECT C12 3 C8 C13 N11 CONECT C2 3 C3 C1 S7 CONECT C21 3 C22 C5 N20 CONECT C17 3 C16 N18 O19 CONECT C14 4 C9 C16 N20 H5 CONECT C4 4 C3 H6 H7 H8 CONECT C13 4 C12 H9 H10 H11 CONECT C1 4 C2 H12 H13 H14 CONECT C16 4 C17 C14 H15 H16 CONECT N11 2 C12 O10 CONECT N20 2 C21 C14 CONECT N18 3 C17 H17 H18 CONECT O19 1 C17 CONECT O10 2 C9 N11 CONECT S7 2 C6 C2 CONECT CL2 1 C25 CONECT H1 1 C23 CONECT H2 1 C28 CONECT H3 1 C24 CONECT H4 1 C27 CONECT H5 1 C14 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N18 CONECT H18 1 N18 END HET 1XB 45 HETNAM 1XB 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxaz HETNAM 2 1XB olo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide FORMUL 1XB C20 H18 Cl1 N3 O2 S1 RESIDUE 1XE 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 3 N9A C2B O4B CONECT C2B 3 C1B O2B C3B CONECT O2B 2 C2B H5 CONECT C3B 3 C2B O3B C4B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H6 CONECT O8A 2 P3B H7 CONECT O9A 1 P3B CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H8 H9 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H10 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H11 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H12 H13 CONECT CDP 4 CBP H14 H15 H16 CONECT CEP 4 CBP H17 H18 H19 CONECT CAP 4 CBP OAP C9P H20 CONECT OAP 2 CAP H21 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H22 CONECT C7P 4 N8P C6P H23 H24 CONECT C6P 4 C7P C5P H25 H26 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H27 CONECT C3P 3 N4P C2P H28 CONECT C2P 3 C3P S1P H29 CONECT S1P 2 C2P C1 CONECT C1 4 S1P C2 H30 H31 CONECT C2 4 C1 O21 O1 H34 CONECT O21 2 C2 H32 CONECT O1 2 C2 H33 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 O2B CONECT H6 1 O7A CONECT H7 1 O8A CONECT H8 1 C5B CONECT H9 1 C5B xxCONECT H10 1 O1A xxCONECT H11 1 O5A CONECT H12 1 CCP CONECT H13 1 CCP CONECT H14 1 CDP CONECT H15 1 CDP CONECT H16 1 CDP CONECT H17 1 CEP CONECT H18 1 CEP CONECT H19 1 CEP CONECT H20 1 CAP CONECT H21 1 OAP CONECT H22 1 N8P CONECT H23 1 C7P CONECT H24 1 C7P CONECT H25 1 C6P CONECT H26 1 C6P CONECT H27 1 N4P CONECT H28 1 C3P CONECT H29 1 C2P CONECT H30 1 C1 CONECT H31 1 C1 CONECT H32 1 O21 CONECT H33 1 O1 CONECT H34 1 C2 END HET 1XE 86 HETNAM 1XE [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)fu HETNAM 2 1XE ran-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl HETNAM 3 1XE )sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2 HETNAM 4 1XE ,2-dimethyl-4-oxobutyl dihydrogen diphosphate FORMUL 1XE C23 H34 N7 O18 P3 S1 RESIDUE 1XJ 120 CONECT C4 3 C17 C14 H1 CONECT C5 3 C15 C17 H2 CONECT C6 3 C8 C18 H3 CONECT C7 3 C9 C18 H4 CONECT C8 3 C6 C19 H5 CONECT C10 3 C13 C20 H6 CONECT C13 3 C10 C22 H7 CONECT C15 3 C5 C24 H8 CONECT C17 3 C4 C5 C25 CONECT C20 3 C10 C23 N51 CONECT C21 3 C11 C12 S62 CONECT C22 3 C13 C16 S64 CONECT C24 3 C15 C14 CL6 CONECT C26 3 C25 C29 C42 CONECT C28 4 C25 C30 H9 H10 CONECT C1 3 C2 C3 H11 CONECT C2 3 C1 C11 H12 CONECT C3 3 C1 C12 H13 CONECT C9 3 C7 C19 H14 CONECT C11 3 C21 C2 H15 CONECT C12 3 C21 C3 H16 CONECT C14 3 C4 C24 H17 CONECT C16 3 C22 C23 H18 CONECT C18 3 C6 C7 C27 CONECT C19 3 C8 C9 N48 CONECT C23 3 C20 C16 S63 CONECT C25 3 C17 C26 C28 CONECT C27 3 C18 N52 O53 CONECT C29 4 C26 C39 H19 H20 CONECT C30 4 C28 C39 H21 H22 CONECT C31 4 C33 N48 H23 H24 CONECT C32 4 C34 N48 H25 H26 CONECT C33 4 C31 N49 H27 H28 CONECT C34 4 C32 N49 H29 H30 CONECT C35 4 C37 N50 H31 H32 CONECT C36 4 C38 N50 H33 H34 CONECT C37 4 C35 O58 H35 H36 CONECT C38 4 C36 O58 H37 H38 CONECT C39 4 C29 C30 C40 C41 CONECT C40 4 C39 H39 H40 H41 CONECT C41 4 C39 H42 H43 H44 CONECT C42 4 C26 N49 H45 H46 CONECT C43 4 C44 C46 H47 H48 CONECT C44 4 C43 N50 H49 H50 CONECT C45 4 C46 S62 H51 H52 CONECT C46 4 C43 C45 N51 H53 CONECT C47 4 F59 F60 F61 S63 CONECT N48 3 C19 C31 C32 CONECT N51 3 C20 C46 H54 CONECT N52 3 C27 S64 H55 CONECT N49 3 C33 C34 C42 CONECT N50 3 C35 C36 C44 CONECT O53 1 C27 CONECT O54 1 S63 CONECT O55 1 S63 CONECT O56 1 S64 CONECT O57 1 S64 CONECT O58 2 C37 C38 CONECT F59 1 C47 CONECT F60 1 C47 CONECT F61 1 C47 CONECT S62 2 C21 C45 CONECT S63 4 C23 C47 O54 O55 CONECT S64 4 C22 N52 O56 O57 CONECT CL6 1 C24 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C36 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H44 1 C41 CONECT H45 1 C42 CONECT H46 1 C42 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C45 CONECT H52 1 C45 CONECT H53 1 C46 CONECT H54 1 N51 CONECT H55 1 N52 END HET 1XJ 120 HETNAM 1XJ 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-y HETNAM 2 1XJ l]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl HETNAM 3 1XJ )-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluorometh HETNAM 4 1XJ yl)sulfonyl]phenyl)sulfonyl]benzamide FORMUL 1XJ C47 H55 Cl1 F3 N5 O6 S3 RESIDUE 1XL 39 CONECT OAD 2 CAJ H1 CONECT CAJ 4 OAD CAT H2 H3 CONECT CAT 4 CAJ OAE CAV H4 CONECT OAE 2 CAT H5 CONECT CAV 4 CAT OAG CAU H6 CONECT OAG 2 CAV H7 CONECT CAU 4 CAV OAF CAK H8 CONECT OAF 2 CAU H9 CONECT CAK 4 CAU N8 H10 H11 CONECT N8 3 CAK C7 C8A CONECT C7 3 N8 C6 H12 CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H14 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C4A C6 CONECT C6 3 C7 N5 CAI CONECT CAI 4 C6 OAC H15 H16 CONECT OAC 2 CAI H17 CONECT H1 1 OAD CONECT H2 1 CAJ CONECT H3 1 CAJ CONECT H4 1 CAT CONECT H5 1 OAE CONECT H6 1 CAV CONECT H7 1 OAG CONECT H8 1 CAU CONECT H9 1 OAF CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 C7 CONECT H14 1 N3 CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 OAC END HET 1XL 39 HETNAM 1XL 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteri HETNAM 2 1XL din-8(2H)-yl]-D-arabinitol FORMUL 1XL C12 H16 N4 O7 RESIDUE 1XO 50 CONECT S1 2 C2 C7 CONECT C2 3 S1 C3 C9 CONECT C3 3 C2 C5 H1 CONECT C5 3 C3 C7 H2 CONECT C7 3 S1 C5 H3 CONECT C9 4 C2 N12 H4 H5 CONECT N12 3 C9 C13 C32 CONECT C13 4 N12 C16 H6 H7 CONECT C16 3 C13 N17 N29 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 C26 CONECT C19 3 C18 C20 C28 CONECT C20 3 C19 C22 H8 CONECT C22 3 C20 C24 H9 CONECT C24 3 C22 C26 H10 CONECT C26 3 C18 C24 H11 CONECT C28 3 C19 N29 O31 CONECT N29 3 C16 C28 H12 CONECT O31 1 C28 CONECT C32 3 N12 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C37 H13 H14 CONECT C37 4 C34 C40 H15 H16 CONECT C40 3 C37 C41 C49 CONECT C41 3 C40 C43 H17 CONECT C43 3 C41 C45 H18 CONECT C45 3 C43 C47 H19 CONECT C47 3 C45 C49 H20 CONECT C49 3 C40 C47 H21 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 N29 CONECT H13 1 C34 CONECT H14 1 C34 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C41 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C47 CONECT H21 1 C49 END HET 1XO 50 HETNAM 1XO N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N HETNAM 2 1XO -(thiophen-2-ylmethyl)propanamide FORMUL 1XO C23 H21 N3 O2 S1 RESIDUE 1XP 54 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O1 CONECT C3 3 C1 C6 H1 CONECT C4 3 C1 N1 O2 CONECT C5 3 C2 C7 H2 CONECT O1 2 C2 C8 CONECT C6 3 C3 C7 C9 CONECT N1 3 C4 C10 H3 CONECT O2 1 C4 CONECT C7 3 C5 C6 CL1 CONECT C8 4 O1 H4 H5 H6 CONECT C9 2 C6 N2 CONECT C10 4 N1 C11 H7 H8 CONECT CL1 1 C7 CONECT N2 1 C9 CONECT C11 4 C10 N3 H9 H10 CONECT N3 3 C11 C12 C13 CONECT C12 4 N3 C14 H12 H13 CONECT C13 4 N3 C15 H14 H15 CONECT C14 4 C12 C16 H16 H17 CONECT C15 4 C13 C16 H18 H19 CONECT C16 4 C14 C15 C17 H20 CONECT C17 3 C16 C18 O3 CONECT C18 3 C17 C19 C20 CONECT O3 1 C17 CONECT C19 3 C18 C21 H21 CONECT C20 3 C18 C22 H22 CONECT C21 3 C19 C23 H23 CONECT C22 3 C20 C23 H24 CONECT C23 3 C21 C22 F1 CONECT F1 1 C23 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C22 END HET 1XP 54 HETNAM 1XP 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-y HETNAM 2 1XP l]ethyl}-2-methoxybenzamide FORMUL 1XP C23 H23 Cl1 F1 N3 O3 RESIDUE 1XQ 66 CONECT O1 2 C1 C3 CONECT C1 4 O1 C2 H1 H2 CONECT C2 4 C1 C5 H3 H4 CONECT C3 4 O1 C4 H5 H6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C2 C4 N1 CONECT N1 2 C5 C6 CONECT C6 3 N1 N2 C8 CONECT N2 3 C6 C7 H7 CONECT C7 3 C4 N2 O2 CONECT C8 4 C6 N3 H8 H9 CONECT N3 3 C8 C9 C23 CONECT O2 1 C7 CONECT C9 3 N3 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 N4 H10 H11 CONECT N4 3 C10 C11 C15 CONECT C11 4 N4 C12 H13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 C16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N4 C14 H20 H21 CONECT C16 3 C13 O4 C17 CONECT O4 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C21 H22 CONECT C19 3 C20 C21 F1 CONECT C20 3 C19 C22 H23 CONECT C21 3 C18 C19 H24 CONECT C22 3 C17 C20 H25 CONECT F1 1 C19 CONECT C23 4 N3 C24 H26 H27 CONECT C24 3 C23 C25 S1 CONECT C25 3 C24 C26 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C26 S1 H30 CONECT S1 2 C24 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 N2 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 END HET 1XQ 66 HETNAM 1XQ 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8 HETNAM 2 1XQ -tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(t HETNAM 3 1XQ hiophen-2-ylmethyl)acetamide FORMUL 1XQ C27 H29 F1 N4 O4 S1 RESIDUE 1XS 22 CONECT O01 2 C02 C03 CONECT C02 3 O01 C04 C06 CONECT C03 3 O01 C05 C07 CONECT C04 3 C02 C05 H041 CONECT C05 3 C03 C04 H051 CONECT C06 3 C02 O11 O15 CONECT C07 3 C03 C09 C12 CONECT C08 3 C09 C10 CL1 CONECT C09 3 C07 C08 H091 CONECT C10 3 C08 C13 F16 CONECT O11 2 C06 H1 CONECT C12 3 C07 C13 H121 CONECT C13 3 C10 C12 H131 CONECT CL1 1 C08 CONECT O15 1 C06 CONECT F16 1 C10 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H1 1 O11 CONECT H121 1 C12 CONECT H131 1 C13 END HET 1XS 22 HETNAM 1XS 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid FORMUL 1XS C11 H6 Cl1 F1 O3 RESIDUE 1XT 59 CONECT C01 3 O02 O03 C04 CONECT O02 2 C01 H1 CONECT O03 1 C01 CONECT C04 3 C01 C05 O08 CONECT C05 3 C04 C06 H2 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 O08 C09 CONECT O08 2 C04 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H6 CONECT C14 3 C09 C13 H7 CONECT C15 4 C12 O16 H8 H9 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H12 CONECT C22 3 C17 C21 H13 CONECT C23 3 C20 C24 N27 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 N26 C35 CONECT N26 2 C25 N27 CONECT N27 3 C23 N26 C28 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H15 CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C28 C32 H18 CONECT C34 4 C30 H19 H20 H21 CONECT C35 3 C25 O36 O37 CONECT O36 2 C35 H22 CONECT O37 1 C35 CONECT H1 1 O02 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C29 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C34 CONECT H22 1 O36 END HET 1XT 59 HETNAM 1XT 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-m HETNAM 2 1XT ethylphenyl)-1H-pyrazole-3-carboxylic acid FORMUL 1XT C29 H22 N2 O6 RESIDUE 1XU 56 CONECT C01 3 C02 N05 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 C07 CONECT N04 3 C03 N05 C06 CONECT N05 2 C01 N04 CONECT C06 3 N04 C08 C12 CONECT C07 3 C03 C15 C19 CONECT C08 3 C06 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 CL2 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C06 C11 H5 CONECT CL1 1 C11 CONECT CL2 1 C10 CONECT C15 3 C07 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H8 CONECT C19 3 C07 C18 H9 CONECT C20 4 C17 N21 H10 H11 CONECT N21 3 C20 C22 H12 CONECT C22 3 N21 C23 S29 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 H15 CONECT C28 3 C23 C27 CL3 CONECT S29 1 C22 CONECT C30 3 C26 C31 O34 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C32 O34 C35 CONECT O34 2 C30 C33 CONECT C35 3 C33 O36 O37 CONECT O36 2 C35 H18 CONECT O37 1 C35 CONECT CL3 1 C28 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 N21 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 O36 END HET 1XU 56 HETNAM 1XU 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5- HETNAM 2 1XU yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid FORMUL 1XU C28 H18 Cl3 N3 O3 S1 RESIDUE 1XV 86 CONECT C1 3 C9 C12 H1 CONECT C2 3 C10 C12 H2 CONECT C3 3 C5 C13 H3 CONECT C4 3 C6 C13 H4 CONECT CL4 1 C18 CONECT C5 3 C3 C14 H5 CONECT C6 3 C4 C14 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C17 H8 CONECT C9 3 C1 C18 H9 CONECT C10 3 C2 C18 H10 CONECT C11 3 C16 C17 H11 CONECT C12 3 C1 C2 C19 CONECT C13 3 C3 C4 C21 CONECT C14 3 C5 C6 N35 CONECT C15 3 C7 C16 N37 CONECT C16 3 C11 C15 N39 CONECT C17 3 C8 C11 S47 CONECT C18 3 CL4 C9 C10 CONECT C19 3 C12 C20 C22 CONECT C20 3 C19 C23 C34 CONECT C21 3 C13 N38 O41 CONECT C22 4 C19 C30 H22 H22A CONECT C23 4 C20 O45 H23 H23A CONECT C24 4 C31 C33 H24 H24A CONECT C25 4 C32 C33 H25 H25A CONECT C26 4 C28 N35 H26 H26A CONECT C27 4 C29 N35 H27 H27A CONECT C28 4 C26 N36 H28 H28A CONECT C29 4 C27 N36 H29 H29A CONECT C30 4 C22 O45 H30 H30A CONECT C31 4 C24 O46 H31 H31A CONECT C32 4 C25 O46 H32 H32A CONECT C33 4 C24 C25 N37 H33 CONECT C34 4 C20 N36 H34 H34A CONECT N35 3 C14 C26 C27 CONECT N36 3 C28 C29 C34 CONECT N37 3 C15 C33 HN37 CONECT N38 3 C21 S47 HN38 CONECT N39 3 C16 O40 O42 CONECT O40 1 N39 CONECT O41 1 C21 CONECT O42 1 N39 CONECT O43 1 S47 CONECT O44 1 S47 CONECT O45 2 C23 C30 CONECT O46 2 C31 C32 CONECT S47 4 C17 N38 O43 O44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN37 1 N37 CONECT HN38 1 N38 END HET 1XV 86 HETNAM 1XV 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]met HETNAM 2 1XV hyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran- HETNAM 3 1XV 4-ylamino)phenyl]sulfonyl}benzamide FORMUL 1XV C34 H38 Cl1 N5 O7 S1 RESIDUE 1XW 27 CONECT N19 3 C20 C30 H2 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N28 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C26 C27 H28 CONECT C26 4 C24 C27 H29 H30 CONECT C27 4 C24 C26 N28 H31 CONECT N28 3 C21 C27 C29 CONECT C29 4 N28 C30 H33 H34 CONECT C30 4 N19 C29 C32 H35 CONECT C32 3 C30 O33 OXT CONECT O33 1 C32 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT CONECT H2 1 N19 END HET 1XW 27 HETNAM 1XW (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1, HETNAM 2 1XW 2-a]pyrazine-4-carboxylic acid FORMUL 1XW C9 H14 N2 O2 RESIDUE 1XX 17 CONECT CAA 4 CAF H1 H2 H3 CONECT CAF 3 CAA OAE CAH CONECT OAE 2 CAF CAI CONECT CAI 4 OAE CAB CAG H4 CONECT CAB 4 CAI H5 H6 H7 CONECT CAG 3 CAI OAC CAH CONECT OAC 1 CAG CONECT CAH 3 CAF CAG OAD CONECT OAD 2 CAH H8 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 OAD END HET 1XX 17 HETNAM 1XX (2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one FORMUL 1XX C6 H8 O3 RESIDUE 1XY 22 CONECT N34 3 C35 H36 H2 CONECT C35 4 N34 C37 C45 H37 CONECT C37 4 C35 C38 H38 H39 CONECT C38 4 C37 O39 H40 H41 CONECT O39 2 C38 C40 CONECT C40 3 O39 C41 C45 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C43 H43 CONECT C43 3 C42 C44 H44 CONECT C44 3 C43 C45 H45 CONECT C45 3 C35 C40 C44 CONECT H36 1 N34 CONECT H37 1 C35 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C44 CONECT H2 1 N34 END HET 1XY 22 HETNAM 1XY (4R)-3,4-dihydro-2H-chromen-4-amine FORMUL 1XY C9 H11 N1 O1 RESIDUE 1Y0 82 CONECT N2 3 C1 C3 H1 CONECT C1 4 N2 H3 H4 H5 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C17 C11 H11 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C12 C16 H12 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H15 H16 CONECT C16 4 C11 C15 H13 H14 CONECT N19 3 C17 C20 C30 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N28 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C26 C27 H28 CONECT C26 4 C24 C27 H29 H30 CONECT C27 4 C24 C26 N28 H31 CONECT N28 3 C21 C27 C29 CONECT C29 4 N28 C30 H33 H34 CONECT C30 4 N19 C29 C32 H35 CONECT C32 3 C30 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H36 CONECT C35 4 N34 C37 C45 H37 CONECT C37 4 C35 C38 H38 H39 CONECT C38 4 C37 O39 H40 H41 CONECT O39 2 C38 C40 CONECT C40 3 O39 C41 C45 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C43 H43 CONECT C43 3 C42 C44 H44 CONECT C44 3 C43 C45 H45 CONECT C45 3 C35 C40 C44 CONECT H1 1 N2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 N34 CONECT H37 1 C35 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C44 END HET 1Y0 82 HETNAM 1Y0 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alan HETNAM 2 1Y0 yl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]oc HETNAM 3 1Y0 tahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carb HETNAM 4 1Y0 oxamide FORMUL 1Y0 C30 H43 N5 O4 RESIDUE 1Y1 117 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C21 H2 CONECT C3 3 C12 C20 H3 CONECT C4 3 C13 C20 H4 CONECT C5 3 C7 C22 H5 CONECT C6 3 C10 C24 H6 CONECT CL6 1 C32 CONECT C7 3 C5 C25 H7 CONECT C8 3 C11 C26 H8 CONECT C9 3 C1 C29 H9 CONECT C10 3 C6 C28 H10 CONECT C11 3 C8 C31 H11 CONECT C12 3 C3 C32 H12 CONECT C13 3 C4 C32 H13 CONECT C14 3 C18 C19 H14 CONECT C15 3 C19 C28 H15 CONECT C16 3 C25 C30 H16 CONECT C17 3 C27 C31 H17 CONECT C18 3 C14 N49 H18 CONECT C19 3 C14 C15 C24 CONECT C20 3 C3 C4 C21 CONECT C21 3 C2 C20 C23 CONECT C22 3 C5 C30 C33 CONECT C23 3 C21 C29 C45 CONECT C24 3 C6 C19 N49 CONECT C25 3 C7 C16 N50 CONECT C26 3 C8 C27 N52 CONECT C27 3 C17 C26 N55 CONECT C28 3 C10 C15 O62 CONECT C29 3 C9 C23 O63 CONECT C30 3 C16 C22 O62 CONECT C31 3 C11 C17 S64 CONECT C32 3 CL6 C12 C13 CONECT C33 3 C22 N53 O57 CONECT C34 4 C40 C42 H34 H34A CONECT C35 4 C41 C42 H35 H35A CONECT C36 4 C38 N50 H36 H36A CONECT C37 4 C39 N50 H37 H37A CONECT C38 4 C36 N51 H38 H38A CONECT C39 4 C37 N51 H39 H39A CONECT C40 4 C34 O61 H40 H40A CONECT C41 4 C35 O61 H41 H41A CONECT C42 4 C34 C35 C46 H42 CONECT C43 4 N54 H43 H43A H43B CONECT C44 4 N54 H44 H44A H44B CONECT C45 4 C23 N51 H45 H45A CONECT C46 4 C42 N52 H46 H46A CONECT C47 4 C48 N54 H47 H47A CONECT C48 4 C47 O63 H48 H48A CONECT N49 3 C18 C24 HN49 CONECT N50 3 C25 C36 C37 CONECT N51 3 C38 C39 C45 CONECT N52 3 C26 C46 HN52 CONECT N53 3 C33 S64 HN53 CONECT N54 3 C43 C44 C47 CONECT N55 3 C27 O56 O58 CONECT O56 1 N55 CONECT O57 1 C33 CONECT O58 1 N55 CONECT O59 1 S64 CONECT O60 1 S64 CONECT O61 2 C40 C41 CONECT O62 2 C28 C30 CONECT O63 2 C29 C48 CONECT S64 4 C31 N53 O59 O60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN49 1 N49 CONECT HN52 1 N52 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN53 1 N53 END HET 1Y1 117 HETNAM 1Y1 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2- HETNAM 2 1Y1 yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-ni HETNAM 3 1Y1 tro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sul HETNAM 4 1Y1 fonyl)benzamide FORMUL 1Y1 C48 H52 Cl1 N7 O8 S1 RESIDUE 1Y2 26 CONECT C30 3 O31 C32 OXT CONECT O31 1 C30 CONECT C32 4 C30 N34 C42 H28 CONECT N34 3 C32 H29 H2 CONECT C42 4 C32 C43 C49 H39 CONECT C43 4 C42 C44 H40 H41 CONECT C44 4 C43 C45 H42 H43 CONECT C45 4 C44 F46 F47 C48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT C48 4 C45 C49 H44 H45 CONECT C49 4 C42 C48 H46 H47 CONECT H28 1 C32 CONECT H29 1 N34 CONECT H39 1 C42 CONECT H40 1 C43 CONECT H41 1 C43 CONECT H42 1 C44 CONECT H43 1 C44 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 C49 CONECT H47 1 C49 CONECT H2 1 N34 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1Y2 26 HETNAM 1Y2 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid FORMUL 1Y2 C8 H13 F2 N1 O2 RESIDUE 1Y3 33 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O3 H4 H5 CONECT O3 2 C2 C4 CONECT C4 4 O3 C6 C15 H6 CONECT C6 4 C4 C7 H7 H8 CONECT C7 4 C6 C9 N14 H9 CONECT C9 4 C7 N10 H10 H11 CONECT N10 3 C9 C11 H18 CONECT C11 4 N10 C13 C16 H12 CONECT C13 4 C11 N14 H13 H14 CONECT N14 3 C7 C13 C15 CONECT C15 4 C4 N14 H16 H17 CONECT C16 3 C11 O17 OXT CONECT O17 1 C16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 N10 CONECT OXT 2 C16 HXT CONECT HXT 1 OXT END HET 1Y3 33 HETNAM 1Y3 (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-c HETNAM 2 1Y3 arboxylic acid FORMUL 1Y3 C10 H18 N2 O3 RESIDUE 1Y4 26 CONECT N19 3 C20 C28 H2 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 OXT CONECT O31 1 C30 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT CONECT H2 1 N19 END HET 1Y4 26 HETNAM 1Y4 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic a HETNAM 2 1Y4 cid FORMUL 1Y4 C8 H14 N2 O2 RESIDUE 1Y5 24 CONECT N32 3 C33 H36 H2 CONECT C33 4 N32 C34 C42 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 H42 H43 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H44 CONECT C39 3 C38 C40 H45 CONECT C40 3 C39 C41 H46 CONECT C41 3 C40 C42 H47 CONECT C42 3 C33 C37 C41 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C40 CONECT H47 1 C41 CONECT H2 1 N32 END HET 1Y5 24 HETNAM 1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine FORMUL 1Y5 C10 H13 N1 RESIDUE 1Y7 35 CONECT O8 2 P1 H1 CONECT P1 4 O8 O9 O10 O7 CONECT O9 1 P1 CONECT O10 2 P1 H2 CONECT O7 2 P1 C7 CONECT C7 4 O7 C6 H3 H4 CONECT C6 4 C7 O6 C5 H5 CONECT O6 2 C6 H6 CONECT C5 4 C6 O5 C4 H7 CONECT O5 2 C5 H8 CONECT C4 4 C5 O4 C3 H9 CONECT O4 2 C4 H10 CONECT C3 4 C4 O3 C2 H11 CONECT O3 2 C3 H12 CONECT C2 4 C3 O2 C1 H13 CONECT O2 2 C2 H14 CONECT C1 4 C2 O1 H15 H16 CONECT O1 2 C1 H17 CONECT H1 1 O8 CONECT H2 1 O10 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C3 CONECT H12 1 O3 CONECT H13 1 C2 CONECT H14 1 O2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 O1 END HET 1Y7 35 HETNAM 1Y7 (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrog HETNAM 2 1Y7 en phosphate FORMUL 1Y7 C7 H17 O10 P1 RESIDUE 1YA 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 H1 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 H5 CONECT C6 4 N5 C7 C9 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C8A H4 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H10 H11 CONECT N10 3 C9 C14 C18 CONECT C11 3 C12 C16 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 H15 CONECT C17 3 C11 N O CONECT N 3 C17 CA H16 CONECT CA 4 N CB CT H17 CONECT CB 4 CA CG H18 H19 CONECT CG 4 CB CD H20 H21 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H22 CONECT OE2 1 CD CONECT CT 3 CA O2 O1 CONECT O2 1 CT CONECT O1 2 CT H23 CONECT C18 3 N10 O5 H24 CONECT O5 1 C18 CONECT O 1 C17 CONECT H1 1 NA2 CONECT H2 1 NA2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 N CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT H22 1 OE1 CONECT H23 1 O1 CONECT H24 1 C18 CONECT H4 1 N8 END HET 1YA 57 HETNAM 1YA N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 1YA n-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid FORMUL 1YA C20 H23 N7 O7 RESIDUE 1YC 69 CONECT OAC 1 CBC CONECT CBC 3 OAC NAT CBE CONECT NAT 3 CBC CBA H1 CONECT CBA 3 NAT NAA NAS CONECT NAA 3 CBA H2 H3 CONECT NAS 2 CBA CBG CONECT CBG 3 NAS CBE NBQ CONECT CBE 3 CBC CBG NAR CONECT NAR 2 CBE CAL CONECT CAL 3 NAR NBQ H4 CONECT NBQ 3 CBG CAL CBO CONECT CBO 4 NBQ OAX CBM H5 CONECT OAX 2 CBO CBK CONECT CBK 4 OAX CAN CBI H6 CONECT CAN 4 CBK OP3 H7 H8 CONECT OP3 2 CAN P2' CONECT P2' 4 OP3 O2' OP2 OP1 CONECT O2' 2 P2' C2' CONECT OP2 2 P2' H9 CONECT OP1 1 P2' CONECT CBI 4 CBK OAE CBM H10 CONECT OAE 2 CBI H11 CONECT CBM 4 CBO CBI OAZ H12 CONECT OAZ 2 CBM PBS CONECT PBS 4 OAZ OAH OAI O5' CONECT OAH 2 PBS H13 CONECT OAI 1 PBS CONECT O5' 2 PBS C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H17 CONECT O3' 2 C3' H18 CONECT C2' 4 O2' C3' C1' H19 CONECT C1' 4 O4' C2' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 NAT CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAL CONECT H5 1 CBO CONECT H6 1 CBK CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 OP2 CONECT H10 1 CBI CONECT H11 1 OAE CONECT H12 1 CBM xxCONECT H13 1 OAH CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C2' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET 1YC 69 HETNAM 1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-a HETNAM 2 1YC mino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxid HETNAM 3 1YC o-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1. HETNAM 4 1YC 1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one FORMUL 1YC C20 H24 N10 O13 P2 RESIDUE 1YD 69 CONECT OAC 1 CBC CONECT CBC 3 OAC NAT CBE CONECT NAT 3 CBC CBA H1 CONECT CBA 3 NAT NAA NAS CONECT NAA 3 CBA H2 H3 CONECT NAS 2 CBA CBG CONECT CBG 3 NAS CBE NBQ CONECT CBE 3 CBC CBG NAR CONECT NAR 2 CBE CAL CONECT CAL 3 NAR NBQ H4 CONECT NBQ 3 CBG CAL CBO CONECT CBO 4 NBQ CBI OAX H5 CONECT CBI 4 CBO OAG CBM H6 CONECT OAG 2 CBI H7 CONECT OAX 2 CBO CBK CONECT CBK 4 OAX CAN CBM H8 CONECT CAN 4 CBK OAV H9 H10 CONECT OAV 2 CAN PBR CONECT PBR 4 OAV O3' OAH OAD CONECT O3' 2 PBR C3' CONECT OAH 1 PBR CONECT OAD 2 PBR H11 CONECT CBM 4 CBI CBK OAZ H12 CONECT OAZ 2 CBM PBS CONECT PBS 4 OAZ OAI OAE O5' CONECT OAI 2 PBS H13 CONECT OAE 1 PBS CONECT O5' 2 PBS C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 O3' C4' C2' H17 CONECT C2' 4 C3' O2' C1' H18 CONECT O2' 2 C2' H19 CONECT C1' 4 O4' C2' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 NAT CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAL CONECT H5 1 CBO CONECT H6 1 CBI CONECT H7 1 OAG CONECT H8 1 CBK CONECT H9 1 CAN CONECT H10 1 CAN xxCONECT H11 1 OAD CONECT H12 1 CBM xxCONECT H13 1 OAI CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 C2' CONECT H19 1 O2' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET 1YD 69 HETNAM 1YD 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6 HETNAM 2 1YD -amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxi HETNAM 3 1YD dooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tet HETNAM 4 1YD raoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6 HETNAM 5 1YD -one FORMUL 1YD C20 H24 N10 O13 P2 RESIDUE 1YE 35 CONECT OAD 1 CAQ CONECT CAQ 3 OAD CAS CAR CONECT CAS 3 CAQ CAJ CAT CONECT CAJ 3 CAS CAH H1 CONECT CAH 3 CAJ CAN H2 CONECT CAN 3 CAH CAA CAO CONECT CAA 4 CAN H3 H4 H5 CONECT CAO 3 CAN CAB CAT CONECT CAB 4 CAO H6 H7 H8 CONECT CAT 3 CAS CAO OAL CONECT OAL 2 CAT CAU CONECT CAU 3 OAL CAR CAP CONECT CAR 3 CAQ CAU CAI CONECT CAI 3 CAR CAF H9 CONECT CAF 3 CAI CAG H10 CONECT CAG 3 CAF CAP H11 CONECT CAP 3 CAU CAG CAK CONECT CAK 4 CAP CAM H12 H13 CONECT CAM 3 CAK OAE OAC CONECT OAE 2 CAM H14 CONECT OAC 1 CAM CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAI CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 OAE END HET 1YE 35 HETNAM 1YE (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid FORMUL 1YE C17 H14 O4 RESIDUE 1YF 64 CONECT O1F 1 C1F CONECT C1F 3 O1F N3Q H2 CONECT N3Q 3 C1F C3Q H1 CONECT C3Q 4 N3Q C2Q C4Q H3 CONECT C2Q 4 C3Q O2Q C1Q H4 CONECT O2Q 2 C2Q H5 CONECT C4Q 4 C3Q O4Q C5Q H6 CONECT O4Q 2 C4Q H7 CONECT C5Q 4 C4Q C6Q O5Q H8 CONECT C6Q 4 C5Q H9 H10 H11 CONECT O5Q 2 C5Q C1Q CONECT C1Q 4 C2Q O5Q O3B H12 CONECT O3B 2 C1Q PB CONECT PB 4 O3B O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB H13 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H15 H16 CONECT C4' 4 C5' O4' C3' H17 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H18 CONECT O3' 2 C3' H19 CONECT C2' 4 C3' C1' H20 H21 CONECT C1' 4 O4' C2' N1 H22 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H23 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H24 H25 H26 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H27 CONECT O4 1 C4 CONECT H2 1 C1F CONECT H3 1 C3Q CONECT H4 1 C2Q CONECT H5 1 O2Q CONECT H6 1 C4Q CONECT H7 1 O4Q CONECT H8 1 C5Q CONECT H9 1 C6Q CONECT H10 1 C6Q CONECT H11 1 C6Q CONECT H12 1 C1Q xxCONECT H13 1 O1B xxCONECT H14 1 O2A CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C1' CONECT H23 1 C6 CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M CONECT H27 1 N3 CONECT H1 1 N3Q END HET 1YF 64 HETNAM 1YF [(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidany HETNAM 2 1YF l)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanyli HETNAM 3 1YF dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi HETNAM 4 1YF danyl-phosphoryl] hydrogen phosphate FORMUL 1YF C17 H27 N3 O15 P2 RESIDUE 1YG 50 CONECT C5 3 C7 C8 O2 CONECT C7 3 C5 N4 H1 CONECT C8 4 C5 C10 C11 C12 CONECT C9 3 C14 S6 S13 CONECT C10 4 C8 H2 H3 H4 CONECT C11 4 C8 H5 H6 H7 CONECT C12 4 C8 H8 H9 H10 CONECT C14 3 C9 N16 H11 CONECT C15 3 N16 N17 S13 CONECT N4 2 C7 C1 CONECT C1 3 N4 O2 C3 CONECT O2 2 C5 C1 CONECT C3 4 C1 S6 H12 H13 CONECT S6 2 C9 C3 CONECT N16 2 C14 C15 CONECT N17 3 C15 C18 H14 CONECT C18 3 N17 O20 C19 CONECT O20 1 C18 CONECT C19 4 C18 C22 C21 H15 CONECT C22 4 C19 H16 H17 H18 CONECT C21 3 C19 C24 C23 CONECT C24 3 C21 C26 H19 CONECT C26 3 C24 C27 H20 CONECT C27 3 C26 C25 H21 CONECT C25 3 C27 C23 H22 CONECT C23 3 C21 C25 H23 CONECT S13 2 C9 C15 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N17 CONECT H15 1 C19 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C25 CONECT H23 1 C23 END HET 1YG 50 HETNAM 1YG (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfan HETNAM 2 1YG yl}-1,3-thiazol-2-yl)-2-phenylpropanamide FORMUL 1YG C20 H23 N3 O2 S2 RESIDUE 1YH 81 CONECT N2 3 C1 C3 H1 CONECT C1 4 N2 H3 H4 H5 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H14 CONECT C9 4 N8 C17 C11 H15 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C12 C16 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 C16 H12 H13 CONECT C16 4 C11 C15 H21 H22 CONECT N19 3 C17 C20 C28 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H36 CONECT C33 4 N32 C35 C43 H37 CONECT C35 4 C33 C36 H38 H39 CONECT C36 4 C35 O37 H40 H41 CONECT O37 2 C36 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H42 CONECT C40 3 C39 C41 H43 CONECT C41 3 C40 C42 H44 CONECT C42 3 C41 C43 H45 CONECT C43 3 C33 C38 C42 CONECT H1 1 N2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H14 1 N8 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H42 1 C39 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C42 END HET 1YH 81 HETNAM 1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S HETNAM 2 1YH )-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1, HETNAM 3 1YH 2-a]pyrazine-3-carboxamide FORMUL 1YH C29 H43 N5 O4 RESIDUE 1YJ 55 CONECT N3 3 C2 C4 H23 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A N8 CONECT C4A 3 C8A C4 N5 CONECT C4 3 N3 C4A O4 CONECT N8 3 C8A C7 H1 CONECT C7 4 N8 C6 H3 H4 CONECT C6 4 C7 N5 C9 H5 CONECT N5 3 C4A C6 H6 CONECT C9 4 C6 N10 H8 H2 CONECT N10 3 C9 C4' H7 CONECT C4' 3 N10 C3' C5' CONECT C3' 3 C4' C2' H9 CONECT C2' 3 C3' C1' H10 CONECT C1' 3 C2' C6' C11 CONECT C6' 3 C1' C5' H11 CONECT C5' 3 C4' C6' H12 CONECT C11 3 C1' N O11 CONECT N 3 C11 CA H13 CONECT CA 4 N C CB H14 CONECT C 3 CA OX2 OX1 CONECT OX2 2 C H15 CONECT OX1 1 C CONECT CB 4 CA CG H16 H17 CONECT CG 4 CB CD H18 H19 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H20 CONECT O11 1 C11 CONECT O4 1 C4 CONECT N2 3 C2 H21 H22 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 N5 CONECT H8 1 C9 CONECT H9 1 C3' CONECT H10 1 C2' CONECT H11 1 C6' CONECT H12 1 C5' CONECT H13 1 N CONECT H14 1 CA CONECT H15 1 OX2 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 OE2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N3 CONECT H1 1 N8 CONECT H2 1 C9 CONECT H7 1 N10 END HET 1YJ 55 HETNAM 1YJ N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 1YJ n-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL 1YJ C19 H23 N7 O6 RESIDUE 1YK 72 CONECT C26 4 C14 H1 H2 H3 CONECT C14 4 C26 C15 C13 O8 CONECT C15 4 C14 C16 H4 H5 CONECT C16 4 C15 C17 H6 H7 CONECT C17 4 C16 C18 C22 O2 CONECT C18 4 C17 C13 C19 C25 CONECT C13 4 C14 C18 C12 O9 CONECT C12 4 C13 C11 H8 H9 CONECT C11 3 C12 C10 C7 CONECT C10 3 C11 C9 O8 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 O6 C1 CONECT O6 2 C8 C7 CONECT C7 3 C11 O6 O7 CONECT O7 1 C7 CONECT C1 3 C8 C6 C2 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 O5 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 O3 CONECT C2 3 C1 C3 H12 CONECT O3 2 C3 C27 CONECT C27 4 O3 H13 H14 H15 CONECT O4 2 C4 C28 CONECT C28 4 O4 H16 H17 H18 CONECT O5 2 C5 C29 CONECT C29 4 O5 H19 H20 H21 CONECT O8 2 C14 C10 CONECT O9 2 C13 H22 CONECT C19 3 C18 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 4 C17 C21 C24 C23 CONECT C24 4 C22 H25 H26 H27 CONECT C23 4 C22 H28 H29 H30 CONECT C25 4 C18 H31 H32 H33 CONECT O2 2 C17 H34 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C9 CONECT H11 1 C6 CONECT H12 1 C2 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 O9 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 O2 END HET 1YK 72 HETSYN 1YK (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetrame HETSYN 2 1YK thyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexa HETSYN 3 1YK hydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dio HETSYN 4 1YK ne HETNAM 1YK territrem B FORMUL 1YK C29 H34 O9 RESIDUE 1YL 35 CONECT C18 4 C4 H1 H2 H3 CONECT C4 3 C18 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C10 H6 CONECT C10 3 C1 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C14 CONECT C9 3 C10 C8 C11 CONECT C11 3 C9 O21 C12 CONECT O21 1 C11 CONECT C12 3 C11 O20 C13 CONECT O20 1 C12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 O19 CONECT O19 2 C14 C16 CONECT C16 4 O19 C15 H11 H12 CONECT C15 4 C13 C16 C17 H13 CONECT C17 4 C15 H14 H15 H16 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C17 END HET 1YL 35 HETSYN 1YL (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10, HETSYN 2 1YL 11-dione HETNAM 1YL Dihydrotanshinone I FORMUL 1YL C18 H14 O3 RESIDUE 1YM 44 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT O5 1 C4 CONECT N6 3 C7 C4 H6 CONECT C7 3 N6 C8 N12 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N12 H8 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 H10 CONECT C19 3 C15 O20 O21 CONECT C22 3 C9 N23 S26 CONECT N23 2 C22 C24 CONECT C24 3 N23 C27 C25 CONECT C27 4 C24 F28 F29 F30 CONECT N3 3 C2 C4 H11 CONECT C4 3 O5 N6 N3 CONECT N12 2 C7 C11 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H12 CONECT O20 1 C19 CONECT O21 2 C19 H13 CONECT C25 3 C24 S26 H14 CONECT S26 2 C22 C25 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 N3 CONECT H12 1 C18 CONECT H13 1 O21 CONECT H14 1 C25 END HET 1YM 44 HETNAM 1YM 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3- HETNAM 2 1YM thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid FORMUL 1YM C18 H14 F3 N5 O3 S1 RESIDUE 1YP 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N1 H4 H5 CONECT C3 3 N1 O1 N2 CONECT N6 3 C15 N5 H6 CONECT C7 3 C8 C9 C6 CONECT C8 3 C7 N3 H7 CONECT C9 3 C7 C10 C13 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 N4 H9 CONECT C13 3 C9 N4 H10 CONECT C14 3 C11 N5 O3 CONECT C15 3 N6 O2 O3 CONECT C16 3 C6 N7 S1 CONECT C19 4 C17 F1 F2 F3 CONECT N1 3 C2 C3 H11 CONECT O1 1 C3 CONECT N2 3 C3 C4 H12 CONECT C4 3 N2 C5 N3 CONECT C5 3 C4 C6 H13 CONECT C6 3 C7 C16 C5 CONECT N3 2 C8 C4 CONECT N4 2 C12 C13 CONECT N5 2 N6 C14 CONECT O2 1 C15 CONECT O3 2 C14 C15 CONECT N7 2 C16 C17 CONECT C17 3 C19 N7 C18 CONECT C18 3 C17 S1 H14 CONECT S1 2 C16 C18 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 N1 CONECT H12 1 N2 CONECT H13 1 C5 CONECT H14 1 C18 END HET 1YP 47 HETNAM 1YP 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)- HETNAM 2 1YP 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin HETNAM 3 1YP -6-yl}urea FORMUL 1YP C19 H14 F3 N7 O3 S1 RESIDUE 1YS 70 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 F68 F69 F70 CONECT F68 1 C67 CONECT F69 1 C67 CONECT F70 1 C67 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 END HET 1YS 70 HETNAM 1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf HETNAM 2 1YS luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami HETNAM 3 1YS no]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YS C26 H31 F7 N2 O3 S1 RESIDUE 1YT 74 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 O70 H34 H35 CONECT O70 2 C67 C71 CONECT C71 4 O70 H36 H37 H38 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 CONECT H34 1 C67 CONECT H35 1 C67 CONECT H36 1 C71 CONECT H37 1 C71 CONECT H38 1 C71 END HET 1YT 74 HETNAM 1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-triflu HETNAM 2 1YT oro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbe HETNAM 3 1YT nzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YT C27 H36 F4 N2 O4 S1 RESIDUE 1YU 70 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 F68 F69 F70 CONECT F68 1 C67 CONECT F69 1 C67 CONECT F70 1 C67 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 END HET 1YU 70 HETNAM 1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf HETNAM 2 1YU luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami HETNAM 3 1YU no]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YU C26 H31 F7 N2 O3 S1 RESIDUE 1YV 46 CONECT O23 1 S24 CONECT S24 4 O23 O22 C18 N21 CONECT O22 1 S24 CONECT C18 4 S24 C2 C1 H1 CONECT C2 4 C18 H2 H3 H4 CONECT C1 4 C18 H5 H6 H7 CONECT N21 3 S24 C12 H8 CONECT C12 4 N21 C19 H9 H10 CONECT C19 4 C12 C3 C17 H11 CONECT C3 4 C19 H12 H13 H14 CONECT C17 3 C19 C10 C11 CONECT C10 3 C17 C8 H15 CONECT C11 3 C17 C9 H16 CONECT C9 3 C11 C16 H17 CONECT C16 3 C9 C8 C15 CONECT C8 3 C10 C16 H18 CONECT C15 3 C16 C6 C7 CONECT C6 3 C15 C4 H19 CONECT C7 3 C15 C5 H20 CONECT C5 3 C7 C14 H21 CONECT C14 3 C5 C4 C13 CONECT C4 3 C6 C14 H22 CONECT C13 2 C14 N20 CONECT N20 1 C13 CONECT H1 1 C18 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N21 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C19 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C5 CONECT H22 1 C4 END HET 1YV 46 HETNAM 1YV N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo HETNAM 2 1YV namide FORMUL 1YV C19 H22 N2 O2 S1 RESIDUE 1YW 42 CONECT O21 1 C22 CONECT C22 3 O21 C20 N19 CONECT C20 4 C22 H1 H2 H3 CONECT N19 3 C22 C18 H4 CONECT C18 4 N19 C17 H5 H6 CONECT C17 4 C18 O8 C9 H7 CONECT O8 2 C17 N10 CONECT C9 4 C17 C6 H8 H9 CONECT C6 3 C9 N10 C4 CONECT N10 2 O8 C6 CONECT C4 3 C6 C2 C5 CONECT C2 3 C4 C1 H10 CONECT C5 3 C4 C3 H11 CONECT C3 3 C5 F7 C11 CONECT F7 1 C3 CONECT C11 3 C3 C1 N15 CONECT C1 3 C2 C11 H12 CONECT N15 3 C11 C13 C14 CONECT C13 4 N15 C12 H13 H14 CONECT C14 4 N15 C16 H15 H16 CONECT C16 4 C14 C12 H17 H18 CONECT C12 4 C13 C16 H19 H20 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 N19 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C2 CONECT H11 1 C5 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C12 CONECT H20 1 C12 END HET 1YW 42 HETNAM 1YW N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dih HETNAM 2 1YW ydro-1,2-oxazol-5-yl}methyl)acetamide FORMUL 1YW C16 H20 F1 N3 O2 RESIDUE 1YX 56 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 S1 H4 CONECT C3 4 C2 H5 H6 H7 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C4 H8 CONECT C4 4 N1 C5 H9 H10 CONECT C5 4 C4 C6 O3 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 3 C6 N2 C8 CONECT N2 2 C7 O3 CONECT O3 2 C5 N2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C13 F1 CONECT C13 3 C8 C12 H16 CONECT F1 1 C12 CONECT N3 3 C11 C14 C17 CONECT C14 4 N3 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 N4 H21 CONECT C17 4 N3 C16 H22 H23 CONECT N4 3 C16 C18 H24 CONECT C18 3 N4 O4 C19 CONECT O4 1 C18 CONECT C19 4 C18 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 N1 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 N4 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C19 END HET 1YX 56 HETNAM 1YX N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)am HETNAM 2 1YX ino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolid HETNAM 3 1YX in-3-yl]acetamide FORMUL 1YX C19 H27 F1 N4 O4 S1 RESIDUE 1YY 65 CONECT C22 4 C21 H1 H2 H3 CONECT C21 4 C22 C20 N3 H4 CONECT C20 4 C21 O4 H5 H6 CONECT O4 2 C20 C19 CONECT C19 4 O4 C18 H7 H8 CONECT C18 4 C19 N3 H9 H10 CONECT N3 3 C21 C18 C5 CONECT C5 4 N3 C3 H12 H13 CONECT C3 4 C5 C2 N2 H14 CONECT C2 4 C3 N1 H15 H16 CONECT N1 3 C2 S1 C1 CONECT S1 4 N1 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 S2 CONECT C7 3 C6 C8 H17 CONECT C8 3 C7 C9 H18 CONECT C9 3 C8 S2 H19 CONECT S2 2 C6 C9 CONECT C1 4 N1 C4 H20 H21 CONECT C4 4 C1 N2 H22 H23 CONECT N2 3 C3 C4 C10 CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H24 CONECT C14 3 C15 C13 H25 CONECT C11 3 C10 C12 H26 CONECT C12 3 C11 C13 H27 CONECT C13 3 C14 C12 C16 CONECT C16 4 C13 C23 C17 O3 CONECT C23 4 C16 F2 F3 F1 CONECT F2 1 C23 CONECT F3 1 C23 CONECT F1 1 C23 CONECT C17 4 C16 H28 H29 H30 CONECT O3 2 C16 H31 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C15 CONECT H25 1 C14 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 O3 END HET 1YY 65 HETNAM 1YY (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpho HETNAM 2 1YY lin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-y HETNAM 3 1YY l]phenyl}propan-2-ol FORMUL 1YY C23 H30 F3 N3 O4 S2 RESIDUE 1Z0 77 CONECT N 3 C3 C1 H CONECT C3 4 N C C' H3 CONECT C 3 C3 O N1 CONECT O 1 C CONECT C' 4 C3 C1' H'C1 H'C2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C6' 3 C1' C5' H6' CONECT C3' 3 C2' C4' H3' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C1 4 N H1C1 H1C2 H1C3 CONECT N1 3 C CA CD CONECT CA 4 N1 C2 CB HA CONECT C2 3 CA O1 N2 CONECT O1 1 C2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C2 CA1 H1 CONECT CA1 4 N2 CB1 C4 HA1 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD1 HG1 HG21 CONECT CD1 4 CG1 NE HD1 HD21 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT N5 2 C5 C61 CONECT S5 2 C5 C62 CONECT C5 3 N5 S5 C4 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 C11 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C11 3 C64 O11 O2 CONECT O11 1 C11 CONECT O2 2 C11 HO21 CONECT O3 1 C4 CONECT C4 3 CA1 C5 O3 CONECT H 1 N CONECT H3 1 C3 CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG21 1 CG1 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HO21 1 O2 END HET 1Z0 77 HETSYN 1Z0 RWJ-51438 HETNAM 1Z0 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6 HETNAM 2 1Z0 -carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolin HETNAM 3 1Z0 amide FORMUL 1Z0 C29 H35 N7 O5 S1 RESIDUE 1Z1 104 CONECT N 3 CA C HN1 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD1 HD2 HD3 CONECT N1 3 CA1 C1 HN11 CONECT CA1 4 N1 CB1 CH HA CONECT CB1 4 CA1 CG HB1 HB2 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA1 OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 N CM O CONECT O 1 C CONECT N2 3 CA2 C3 H CONECT CA2 4 N2 C1 CB2 HA3 CONECT C1 3 N1 CA2 O1 CONECT O1 1 C1 CONECT CB2 4 CA2 CG3 HB21 HB3 CONECT CG3 4 CB2 CD HG2 HG3 CONECT CD 4 CG3 CE HD24 HD31 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C2 HZ1 CONECT C2 3 NZ S N3 CONECT S 1 C2 CONECT N3 3 C2 CM1 HN CONECT CM1 4 N3 HM11 HM21 HM3 CONECT N4 3 CA3 S1 H1 CONECT CA3 4 N4 C3 CB3 HA4 CONECT C3 3 N2 CA3 O2 CONECT O2 1 C3 CONECT CB3 4 CA3 CG4 HB22 HB31 CONECT CG4 3 CB3 CD12 CD21 CONECT CD12 3 CG4 CE1 HD14 CONECT CD21 3 CG4 CE2 HD25 CONECT CE1 3CD12 CZ HE1 CONECT CE2 3CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT S1 4 N4 O11 O21 N5 CONECT O11 1 S1 CONECT O21 1 S1 CONECT N5 3 S1 C11 C21 CONECT C11 4 N5 H11 H12 H13 CONECT C21 4 N5 H21 H22 H23 CONECT HN1 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HN11 1 N1 CONECT HA 1 CA1 CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HG 1 CG CONECT HD11 1CD11 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT H 1 N2 CONECT HA3 1 CA2 CONECT HB21 1 CB2 CONECT HG2 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HN 1 N3 CONECT HM11 1 CM1 CONECT HM21 1 CM1 CONECT HM3 1 CM1 CONECT H1 1 N4 CONECT HA4 1 CA3 CONECT HB22 1 CB3 CONECT HB31 1 CB3 CONECT HD14 1CD12 CONECT HD25 1CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT HB3 1 CB2 CONECT HD31 1 CD END HET 1Z1 104 HETNAM 1Z1 N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydro HETNAM 2 1Z1 xy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-o HETNAM 3 1Z1 xobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide FORMUL 1Z1 C32 H57 N7 O6 S2 RESIDUE 1Z7 92 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 C2 CB2 HA3 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT CB2 4 CA2 CG12 CG22 HB2 CONECT CG12 4 CB2 HG17 HG18 HG19 CONECT CG22 4 CB2 HG27 HG28 HG29 CONECT CA3 4 CB3 N2 P HA4 CONECT CB3 4 CA3 CG HB11 HB21 CONECT CG 4 CB3 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C2 CA3 HN1 CONECT P 4 CA3 O11 O21 OP CONECT O11 1 P CONECT O21 2 P HO2 CONECT CA4 4 CB4 C3 OP HA5 CONECT CB4 4 CA4 CG3 HB12 HB22 CONECT CG3 3 CB4 CD11 CD21 CONECT CD11 3 CG3 CE1 HD1 CONECT CD21 3 CG3 CE2 HD2 CONECT CE1 3CD11 CZ HE1 CONECT CE2 3CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C3 3 CA4 OS O3 CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA4 CONECT OS 2 C3 CS CONECT O3 1 C3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1CG11 CONECT HG15 1CG11 CONECT HG16 1CG11 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HG17 1CG12 CONECT HG18 1CG12 CONECT HG19 1CG12 CONECT HG27 1CG22 CONECT HG28 1CG22 CONECT HG29 1CG22 CONECT HA4 1 CA3 CONECT HB11 1 CB3 CONECT HB21 1 CB3 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N2 xxCONECT HO2 1 O21 CONECT HA5 1 CA4 CONECT HB12 1 CB4 CONECT HB22 1 CB4 CONECT HD1 1CD11 CONECT HD2 1CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET 1Z7 92 HETSYN 1Z7 IVA-VAL-VAL-LP(0)FOMe HETNAM 1Z7 N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-ben HETNAM 2 1Z7 zyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methyl HETNAM 3 1Z7 butyl}-L-valinamide FORMUL 1Z7 C30 H50 N3 O8 P1 RESIDUE 1ZB 32 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB HA CONECT C1 3 CA1 O1 C2 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C2 3 C1 N3 H11 CONECT N3 2 C2 N4 CONECT N4 1 N3 CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C2 END HET 1ZB 32 HETNAM 1ZB N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glyc HETNAM 2 1ZB inamide FORMUL 1ZB C12 H14 N4 O2 RESIDUE 1ZD 122 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG21 HB1 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 N3 HC31 HC32 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT N3 3 C3 CA3 H6 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O3 N4 CONECT O3 1 C4 CONECT CB3 4 CA3 CG3 HB21 HB31 CONECT CG3 4 CB3 CD2 HG27 HG31 CONECT CD2 4 CG3 CE1 HD21 HD31 CONECT CE1 4 CD2 HE11 HE21 HE31 CONECT N4 3 C4 CA4 H7 CONECT CA4 4 N4 C5 CB4 HA4 CONECT C5 3 CA4 O4 N5 CONECT O4 1 C5 CONECT CB4 4 CA4 CG4 HB22 HB32 CONECT CG4 4 CB4 CD3 HG28 HG32 CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HE22 HE23 CONECT N5 3 C5 CA5 H8 CONECT CA5 4 N5 C6 CB5 HA5 CONECT C6 3 CA5 O5 N6 CONECT O5 1 C6 CONECT CB5 4 CA5 CG5 HB23 HB33 CONECT CG5 4 CB5 CD4 HG29 HG33 CONECT CD4 4 CG5 NE HD22 HD32 CONECT NE 3 CD4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N6 3 C6 HN1 HN2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H6 1 N3 CONECT HA3 1 CA3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HG27 1 CG3 CONECT HG31 1 CG3 CONECT HD21 1 CD2 CONECT HD31 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE1 CONECT HE31 1 CE1 CONECT H7 1 N4 CONECT HA4 1 CA4 CONECT HB22 1 CB4 CONECT HB32 1 CB4 CONECT HG28 1 CG4 CONECT HG32 1 CG4 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H8 1 N5 CONECT HA5 1 CA5 CONECT HB23 1 CB5 CONECT HB33 1 CB5 CONECT HG29 1 CG5 CONECT HG33 1 CG5 CONECT HD22 1 CD4 CONECT HD32 1 CD4 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N6 CONECT HN2 1 N6 END HET 1ZD 122 HETSYN 1ZD Peptide Inhibitor p2/NC HETNAM 1ZD N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl HETNAM 2 1ZD }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L HETNAM 3 1ZD -ornithinamide FORMUL 1ZD C35 H68 N11 O8 1+ RESIDUE 1ZG 66 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N CONECT O3 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O4 N2 CONECT O4 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P OGG CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 3 CB2 CD1 CD2 CONECT CD1 3 CG3 CE1 HD1 CONECT CD2 3 CG3 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OGG 2 P H1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT H1 1 OGG xxCONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1ZG 66 HETNAM 1ZG N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(o HETNAM 2 1ZG xido)phosphanyl]-2-phenylethyl}-L-prolinamide FORMUL 1ZG C22 H32 N3 O8 P1 RESIDUE 1ZK 121 CONECT C 3 CA O N CONECT CA 4 C O1 HA1 HA2 CONECT C1 3 C2 C1A O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A H8 CONECT C1A 3 C1 C4A C8 CONECT O 1 C CONECT O1 2 CA C1 CONECT N 3 C CA1 H CONECT CA1 4 N C9 CB HA CONECT C9 3 CA1 O2 N1 CONECT O2 1 C9 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT N1 3 C9 CA2 H1 CONECT CA2 4 N1 CB1 CH HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD21 HG CONECT CD1 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE2 HD23 HD22 CONECT CE11 4 CD1 CZ HE12 HE13 CONECT CE2 4CD21 CZ HE23 HE22 CONECT CZ 4CE11 CE2 HZ2 HZ3 CONECT CH 4 CA2 OH CB11 HH CONECT OH 2 CH HO CONECT CB11 4 CH CA' OB1 HB1 CONECT CA' 4CB11 CB' CC HA' CONECT CB' 4 CA' CG11 CG2 HB' CONECT CG11 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT OB1 2CB11 HOB1 CONECT CC 3 CA' O3 N2 CONECT O3 1 CC CONECT N2 3 CC CA3 H9 CONECT CA3 4 N2 CD CB2 HA4 CONECT CD 3 CA3 O4 N3 CONECT O4 1 CD CONECT CB2 4 CA3 CG12 CG21 HB CONECT CG12 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4CG12 HD11 HD14 HD15 CONECT N3 3 CD CM HN1 CONECT CM 4 N3 C21 HM1 HM2 CONECT C21 3 CM C31 N11 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 N11 H61 CONECT N11 2 C21 C61 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1CD21 CONECT HD22 1CD21 CONECT HE12 1CE11 CONECT HE13 1CE11 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1CB11 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1CG11 CONECT HG12 1CG11 CONECT HG13 1CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB1 1 OB1 CONECT H9 1 N2 CONECT HA4 1 CA3 CONECT HB 1 CB2 CONECT HG14 1CG12 CONECT HG15 1CG12 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT HD11 1CD11 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HN1 1 N3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 1ZK 121 HETSYN 1ZK U75875 HETNAM 1ZK 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihy HETNAM 2 1ZK droxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmet HETNAM 3 1ZK hyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphtha HETNAM 4 1ZK len-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-iu HETNAM 5 1ZK m FORMUL 1ZK C45 H62 N7 O7 1+ RESIDUE 1ZN 53 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C10 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C4 C8 H11 CONECT C10 4 C2 C11 C12 H12 CONECT C11 4 C10 H13 H14 H15 CONECT C12 3 C10 C13 H16 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H17 H18 H19 CONECT C15 3 C13 C16 H20 CONECT C16 3 C15 C17 H21 CONECT C17 4 C16 N1 C18 H22 CONECT N1 3 C17 H23 H24 CONECT C18 4 C17 C19 C20 H25 CONECT C19 4 C18 H26 H27 H28 CONECT C20 3 C18 OXT O3 CONECT OXT 2 C20 HXT CONECT O3 1 C20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 N1 CONECT H24 1 N1 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C19 CONECT HXT 1 OXT END HET 1ZN 53 HETNAM 1ZN (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-1 HETNAM 2 1ZN 0-phenyldeca-4,6-dienoic acid FORMUL 1ZN C20 H29 N1 O3 RESIDUE 1ZQ 33 CONECT O01 2 C02 H12 CONECT C02 3 O01 C03 N22 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H6 CONECT C13 3 C07 C12 H7 CONECT C14 3 C06 C15 N22 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H10 CONECT C21 3 C15 C20 H11 CONECT N22 2 C02 C14 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 O01 END HET 1ZQ 33 HETNAM 1ZQ 5,6-bis(4-fluorophenyl)pyridine-2,3-diol FORMUL 1ZQ C17 H11 F2 N1 O2 RESIDUE 1ZT 19 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 OXT CONECT O1 1 C1 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C1 HXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET 1ZT 19 HETNAM 1ZT N-acetyl-L-cysteine FORMUL 1ZT C5 H9 N1 O3 S1 RESIDUE 1ZV 92 CONECT N 3 CA C81 H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C1 HG2 HG3 CONECT C1 3 CG C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C7 CB1 HA1 CONECT C7 3 CA1 O1 N2 CONECT O1 1 C7 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG21 HG31 CONECT CD 4 N1 CG1 HD2 HD3 CONECT N2 3 C7 CA2 H1 CONECT CA2 4 N2 C8 CB2 HA2 CONECT C8 3 CA2 O2 C9 CONECT O2 1 C8 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD1 HG22 HG32 CONECT CD1 4 CG2 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C9 4 C8 O3 N3 H11 CONECT O3 2 C9 HO CONECT N3 3 C9 C11 HN CONECT C11 4 N3 C21 H111 H12 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 C51 C71 H61 H62 CONECT C71 4 C61 C81 H71 H72 CONECT C81 4 N C71 O8 H81 CONECT O8 2 C81 HO8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG22 1 CG2 CONECT HG32 1 CG2 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C9 CONECT HO 1 O3 CONECT HN 1 N3 CONECT H111 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H81 1 C81 CONECT HO8 1 O8 END HET 1ZV 92 HETNAM 1ZV amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-tr HETNAM 2 1ZV ioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4 HETNAM 3 1ZV ,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methanim HETNAM 4 1ZV inium FORMUL 1ZV C30 H50 N7 O5 1+ RESIDUE 1ZZ 72 CONECT P 4 O2 O3 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C18 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C18 C19 CONECT O2 2 P C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C20 C21 CONECT O3 1 P CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C21 C22 CONECT O4 2 P HO4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C22 HN5 HN5A CONECT O5 2 P C13 CONECT C6 4 C5 C7 H6 H34 CONECT O6 2 C14 C17 CONECT C7 4 C6 C8 H7 H36 CONECT O7 2 C16 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C15 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 O1 O2 C11 CONECT C13 4 O5 C14 H13 H13A CONECT C14 4 O6 C13 C15 H14 CONECT C15 4 O8 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 N1 O6 C16 H17 CONECT C18 3 N1 N2 H18 CONECT C19 3 N2 C20 C22 CONECT C20 3 N1 N3 C19 CONECT C21 3 N3 N4 H21 CONECT C22 3 N4 N5 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 xxCONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H34 1 C6 CONECT H7 1 C7 CONECT H36 1 C7 END HET 1ZZ 72 HETNAM 1ZZ 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine FORMUL 1ZZ C22 H36 N5 O8 P1 RESIDUE 200 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CL CONECT CL 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET 200 23 HETNAM 200 4-CHLORO-L-PHENYLALANINE FORMUL 200 C9 H10 Cl1 N1 O2 RESIDUE 201 39 CONECT C4 3 C2 C6 C5 CONECT C2 3 C4 C3 H2 CONECT C3 3 C2 C1 C23 CONECT C1 3 C3 C7 H1 CONECT C7 3 C1 C6 C11 CONECT C6 3 C4 C7 H6 CONECT C23 3 C3 C8 C9 CONECT C8 3 C23 C12 H8 CONECT C12 3 C8 C16 H12 CONECT C16 3 C12 C13 C17 CONECT C13 3 C16 C9 H13 CONECT C9 3 C23 C13 H9 CONECT C17 3 C16 C19 C18 CONECT C19 3 C17 C22 H19 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C17 C20 H18 CONECT C5 3 C4 O1 O2 CONECT C11 3 C7 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 HN11 HN12 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 END HET 201 39 HETSYN 201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC HETSYN 2 201 ID HETNAM 201 3-AMIDO-5-BIPHENYL-BENZOIC ACID FORMUL 201 C20 H15 N1 O3 RESIDUE 202 5 CONECT BR 3 O1 O2 O3 CONECT O1 2 BR H1 CONECT O2 1 BR CONECT O3 1 BR CONECT H1 1 O1 END HET 202 5 HETNAM 202 BROMIC ACID FORMUL 202 Br1 H1 O3 RESIDUE 203 16 CONECT O19 1 C18 CONECT C18 3 O19 N17 C13 CONECT N17 3 C18 S16 H17 CONECT C13 3 C18 C14 N12 CONECT C14 3 C13 N15 N10 CONECT N15 3 C14 S16 H15 CONECT S16 4 N17 N15 O20 O21 CONECT O20 1 S16 CONECT O21 1 S16 CONECT N10 2 C14 C11 CONECT C11 3 N10 N12 H11 CONECT N12 3 C13 C11 H12 CONECT H17 1 N17 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H12 1 N12 END HET 203 16 HETNAM 203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2, HETNAM 2 203 2-DIOXIDE FORMUL 203 C4 H4 N4 O3 S1 RESIDUE 204 22 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 C6 N11 O13 CONECT O13 2 C12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 O13 END HET 204 22 HETNAM 204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST HETNAM 2 204 ER FORMUL 204 C7 H9 N3 O3 RESIDUE 205 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N17 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C18 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 O17 CONECT C11 3 C10 C12 CL17 CONECT C10 3 C11 C8 C15 CONECT C8 3 C10 O17 N17 CONECT C12 3 C11 C13 H12 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 CL16 CONECT C18 3 C5 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O17 2 C3 C8 CONECT N17 2 C2 C8 CONECT CL16 1 C15 CONECT CL17 1 C11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H19 1 O19 END HET 205 27 HETNAM 205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI HETNAM 2 205 D FORMUL 205 C14 H7 Cl2 N1 O3 RESIDUE 207 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 207 36 HETNAM 207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE FORMUL 207 C13 H18 N4 O1 RESIDUE 208 54 CONECT C30 4 C28 H301 H302 H303 CONECT C28 4 C30 O25 H281 H282 CONECT O25 2 C28 C15 CONECT C15 4 O25 C13 C19 H15 CONECT C13 3 C15 O22 O20 CONECT O22 2 C13 HO22 CONECT O20 1 C13 CONECT C19 4 C15 C18 H191 H192 CONECT C18 3 C19 C21 C17 CONECT C21 3 C18 C14 H21 CONECT C17 3 C18 C11 H17 CONECT C11 3 C17 C12 C8 CONECT C12 3 C11 C10 H12 CONECT C10 3 C12 N4 H10 CONECT C8 3 C11 C14 N4 CONECT C14 3 C21 C8 H14 CONECT N4 3 C10 C8 C9 CONECT C9 4 N4 C3 H91 H92 CONECT C3 3 C9 C7 N2 CONECT C7 3 C3 C26 O5 CONECT C26 4 C7 H261 H262 H263 CONECT O5 2 C7 C1 CONECT N2 2 C3 C1 CONECT C1 3 O5 N2 C6 CONECT C6 3 C1 C16 C24 CONECT C16 3 C6 CL23 C27 CONECT CL23 1 C16 CONECT C27 3 C16 C31 H27 CONECT C31 3 C27 C29 H31 CONECT C29 3 C31 C24 H29 CONECT C24 3 C6 C29 H24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H15 1 C15 CONECT HO22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H24 1 C24 END HET 208 54 HETNAM 208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL HETNAM 2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID FORMUL 208 C24 H23 Cl1 N2 O4 RESIDUE 209 23 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 2 C3 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C4 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 209 23 HETNAM 209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE FORMUL 209 C7 H9 N5 O2 RESIDUE 20A 53 CONECT O14 1 C8 CONECT C8 3 O14 N5 C3 CONECT N5 3 C8 C18 HN5 CONECT C18 4 N5 C22 H18 H18A CONECT C22 3 C18 C24 C25 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C4 H26 CONECT C4 3 C26 C27 H4 CONECT C27 3 C4 C25 H27 CONECT C25 3 C22 C27 H25 CONECT C3 3 C8 C7 C1 CONECT C7 3 C3 N11 H7 CONECT N11 2 C7 C13 CONECT C13 3 N11 N10 C2 CONECT N10 3 C13 C17 N12 CONECT C17 4 N10 C21 H17 H17A CONECT C21 4 C17 H21 H21A H21B CONECT N12 2 N10 C6 CONECT C2 3 C13 C6 C1 CONECT C6 3 N12 C2 H6 CONECT C1 3 C3 C2 N4 CONECT N4 3 C1 C9 HN4 CONECT C9 4 N4 C15 C16 H9 CONECT C15 4 C9 C19 H15 H15A CONECT C19 4 C15 O23 H19 H19A CONECT O23 2 C19 C20 CONECT C20 4 O23 C16 H20 H20A CONECT C16 4 C9 C20 H16 H16A CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 20A 53 HETSYN 20A N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-p HETSYN 2 20A yrazolo[3,4-b]pyridine-5-carboxamide HETNAM 20A 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylami HETNAM 2 20A no)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide FORMUL 20A C21 H25 N5 O2 RESIDUE 20B 28 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAR CAP CONECT OAR 2 CAL H2 CONECT CAP 3 CAL CAO H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA CAC H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG H10 CONECT H1 1 CAM CONECT H2 1 OAR CONECT H3 1 CAP CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAH END HET 20B 28 HETSYN 20B 3'-hydroxyflavone HETNAM 20B 2-(3-hydroxyphenyl)-4H-chromen-4-one FORMUL 20B C15 H10 O3 RESIDUE 20C 33 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C9 CONECT C7 3 C5 N8 O12 CONECT N8 3 C7 C9 C10 CONECT C9 3 C6 N8 O11 CONECT C10 3 N8 C14 C18 CONECT O11 1 C9 CONECT O12 1 C7 CONECT C13 4 C1 H13 H13A H13B CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 O19 CONECT C18 3 C10 C17 H18 CONECT O19 2 C17 HO19 CONECT C20 3 C16 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT HO19 1 O19 CONECT HO22 1 O22 END HET 20C 33 HETSYN 20C 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindo HETSYN 2 20C l-2-yl)benzoic acid HETNAM 20C 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol HETNAM 2 20C -2-yl)benzoic acid FORMUL 20C C16 H11 N1 O5 RESIDUE 20D 27 CONECT CAJ 3 CAG CAI H1 CONECT CAG 3 CAJ OAK CAF CONECT OAK 1 CAG CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H2 CONECT CAB 3 CAA CAC H3 CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAF CAD OAH CONECT OAH 2 CAE CAI CONECT CAI 3 CAJ OAH CAL CONECT CAL 3 CAI CAM CAQ CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAO H7 CONECT CAO 3 CAN FAR CAP CONECT FAR 1 CAO CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAL CAP H9 CONECT H1 1 CAJ CONECT H2 1 CAA CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAQ END HET 20D 27 HETSYN 20D 4'-fluoroflavone HETNAM 20D 2-(4-fluorophenyl)-4H-chromen-4-one FORMUL 20D C15 H9 F1 O2 RESIDUE 20E 78 CONECT C19 4 C10 H191 H192 H193 CONECT C10 4 C19 C1 C5 C9 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C10 C4 C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C10 C8 C11 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 O20 C21 C22 CONECT O20 2 C20 HO20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O25 2 C25 HO25 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO25 1 O25 END HET 20E 78 HETSYN 20E 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-e HETSYN 2 20E n-6- one HETNAM 20E (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxychol HETNAM 2 20E est-7-en-6-one FORMUL 20E C27 H44 O7 RESIDUE 20F 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 N26 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 F13 CONECT C11 3 C10 C12 H5 CONECT C12 3 C07 C11 H6 CONECT F13 1 C10 CONECT C14 3 C06 C15 N26 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT C21 3 C18 N22 N25 CONECT N22 3 C21 N23 H11 CONECT N23 2 N22 N24 CONECT N24 2 N23 N25 CONECT N25 2 C21 N24 CONECT N26 3 C02 C14 H12 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 N22 CONECT H12 1 N26 END HET 20F 38 HETNAM 20F 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phe HETNAM 2 20F nyl]pyridin-2(1H)-one FORMUL 20F C18 H12 F1 N5 O2 RESIDUE 20G 47 CONECT CL1 1 C02 CONECT CL2 1 C04 CONECT C02 3 CL1 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 CL2 C03 C06 CONECT C06 3 C04 O07 C24 CONECT O07 2 C06 C08 CONECT C08 4 O07 C09 H08 H08A CONECT C09 3 C08 N10 O23 CONECT N10 3 C09 C11 C22 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 C21 H13 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O20 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 S19 H18 H18A CONECT S19 2 C18 HS19 CONECT O20 1 C15 CONECT C21 4 C13 C22 H21 H21A CONECT C22 4 N10 C21 H22 H22A CONECT O23 1 C09 CONECT C24 3 C06 C25 H24 CONECT C25 3 C02 C24 H25 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H11A 1 C11 CONECT H21A 1 C21 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H12A 1 C12 CONECT H22A 1 C22 CONECT H03 1 C03 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H08 1 C08 CONECT H18 1 C18 CONECT H08A 1 C08 CONECT H18A 1 C18 CONECT HS19 1 S19 END HET 20G 47 HETNAM 20G N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sul HETNAM 2 20G fanylbutanamide FORMUL 20G C17 H22 Cl2 N2 O3 S1 RESIDUE 20H 44 CONECT CL1 1 C02 CONECT CL2 1 C22 CONECT C02 3 CL1 C03 C24 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C22 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H07 H07A CONECT C08 3 C07 N09 O21 CONECT N09 3 C08 C10 C20 CONECT C10 4 N09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C19 H12 CONECT C13 3 C12 N14 O18 CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 S17 H16 H16A CONECT S17 2 C16 HS17 CONECT O18 1 C13 CONECT C19 4 C12 C20 H19 H19A CONECT C20 4 N09 C19 H20 H20A CONECT O21 1 C08 CONECT C22 3 CL2 C05 C24 CONECT C24 3 C02 C22 H24 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H10A 1 C10 CONECT H20A 1 C20 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS17 1 S17 END HET 20H 44 HETNAM 20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)pipe HETNAM 2 20H ridine-4-carboxamide FORMUL 20H C16 H20 Cl2 N2 O3 S1 RESIDUE 20J 21 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 S10 CONECT S10 4 C9 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 C2 S10 H7 CONECT CL1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 N13 END HET 20J 21 HETNAM 20J 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide FORMUL 20J C8 H7 Cl1 N2 O2 S1 RESIDUE 20K 42 CONECT S 2 C2 C5 CONECT CL 1 C16 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT C2 3 S C1 N1 CONECT N2 2 C8 C9 CONECT C3 3 N1 C4 C5 CONECT N3 3 C9 C10 HN3 CONECT C4 4 C3 H4 H4A H4B CONECT N4 3 C13 C14 C15 CONECT C5 3 S C3 C6 CONECT N5 2 C6 C9 CONECT C6 3 C5 N5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 N3 N5 CONECT C10 3 N3 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C16 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 N4 H15 H15A H15B CONECT C16 3 CL C13 C17 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 END HET 20K 42 HETNAM 20K 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimid HETNAM 2 20K in-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine FORMUL 20K C17 H18 Cl1 N5 S1 RESIDUE 20L 29 CONECT N13 4 C15 H19 H29 H39 CONECT C15 4 N13 C23 H51 H52 CONECT C22 3 C21 C17 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O10 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 H17 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O10 2 C19 C26 CONECT H19 1 N13 CONECT H29 1 N13 CONECT H39 1 N13 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H51 1 C15 CONECT H52 1 C15 END HET 20L 29 HETNAM 20L (4-phenoxyphenyl)methylazanium FORMUL 20L C13 H14 N1 O1 1+ RESIDUE 20M 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S21 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H5 H6 CONECT N8 3 C7 C9 H7 CONECT C9 3 N8 N10 N20 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 N14 H9 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C11 C15 S17 CONECT S17 4 C16 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 C9 S17 H11 CONECT S21 4 C3 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C25 C29 CONECT C25 4 N24 C26 H12 H13 CONECT C26 4 C25 C27 H14 H15 CONECT C27 4 C26 C28 N30 H16 CONECT C28 4 C27 C29 H17 H18 CONECT C29 4 N24 C28 H19 H20 CONECT N30 3 C27 C31 C34 CONECT C31 4 N30 C32 H22 H23 CONECT C32 4 C31 C33 H24 H25 CONECT C33 4 C32 C34 H26 H27 CONECT C34 4 N30 C33 H28 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N8 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 N20 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C34 END HET 20M 62 HETNAM 20M N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzy HETNAM 2 20M l)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxid HETNAM 3 20M e FORMUL 20M C22 H28 N6 O4 S2 RESIDUE 20N 30 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H7 CONECT C10 3 C5 C9 H8 CONECT N11 3 C8 C12 H9 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C15 C16 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C14 C15 H13 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 N11 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 END HET 20N 30 HETNAM 20N N-[4-(acetylamino)phenyl]cyclopropanecarboxamide FORMUL 20N C12 H14 N2 O2 RESIDUE 20O 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT S7 4 C4 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT N16 3 C13 C17 H10 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C21 H11 CONECT C20 4 C19 C21 H12 H13 CONECT C21 4 C19 C20 C22 H14 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 N26 H17 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C27 END HET 20O 45 HETNAM 20O (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cy HETNAM 2 20O clopropanecarboxamide FORMUL 20O C21 H18 N2 O3 S1 RESIDUE 20P 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C4 C9 C10 H6 CONECT C9 4 C7 C10 H7 H8 CONECT C10 4 C7 C9 C12 H9 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H10 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 N18 H12 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H13 CONECT C20 3 C15 C19 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 N14 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 END HET 20P 32 HETNAM 20P (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamid HETNAM 2 20P e FORMUL 20P C15 H14 N2 O1 RESIDUE 20R 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT S7 4 C4 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT C16 4 C13 N17 H10 H11 CONECT N17 3 C16 C18 H12 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C29 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 N24 H14 CONECT N24 3 C23 N25 H15 CONECT N25 2 N24 C27 CONECT C27 3 C22 N25 N28 CONECT N28 2 C27 C29 CONECT C29 3 C20 N28 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 N17 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 N24 CONECT H16 1 C29 END HET 20R 44 HETNAM 20R N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine HETNAM 2 20R -5-carboxamide FORMUL 20R C20 H16 N4 O3 S1 RESIDUE 20S 68 CONECT C4 3 C7 O17 O7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H4 H11 CONECT C12 4 C11 C31 H5 H12 CONECT C1 4 C2 O2 C17 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 C18 O6 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 H171 H172 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 H181 H182 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C27 HO11 CONECT O13 2 C16 HO13 CONECT O15 2 C21 C29 CONECT O6 2 C13 C21 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C4 C32 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 C11 CONECT H11 1 C11 CONECT H5 1 C12 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 20S 68 HETNAM 20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO HETNAM 2 20S SIDE FORMUL 20S C20 H36 O12 RESIDUE 20T 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C46 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 S7 CONECT C6 3 C1 C5 H4 CONECT S7 4 C5 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 H8 CONECT C16 4 C13 N17 H9 H10 CONECT N17 3 C16 C18 H11 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N24 H13 CONECT N24 2 C23 N25 CONECT N25 3 N24 C26 C29 CONECT C26 3 C22 N25 N27 CONECT N27 2 C26 C28 CONECT C28 3 C20 N27 H14 CONECT C29 4 N25 C31 O37 H15 CONECT C31 4 C29 C33 O45 H16 CONECT C33 4 C31 C35 O44 H17 CONECT C35 4 C33 O37 C38 H18 CONECT O37 2 C29 C35 CONECT C38 4 C35 O39 H19 H20 CONECT O39 2 C38 P40 CONECT P40 4 O39 O41 O42 O43 CONECT O41 2 P40 H21 CONECT O42 2 P40 H22 CONECT O43 1 P40 CONECT O44 2 C33 H23 CONECT O45 2 C31 H24 CONECT C46 4 C3 F47 F48 F49 CONECT F47 1 C46 CONECT F48 1 C46 CONECT F49 1 C46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 N17 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C38 xxCONECT H21 1 O41 xxCONECT H22 1 O42 CONECT H23 1 O44 CONECT H24 1 O45 END HET 20T 69 HETNAM 20T 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(triflu HETNAM 2 20T oromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyr HETNAM 3 20T idine-5-carboxamide FORMUL 20T C26 H24 F3 N4 O10 P1 S1 RESIDUE 20X 42 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C12 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O6 H3 CONECT N3 2 N2 C8 CONECT O3 2 C6 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O3 C5 H6 H6A CONECT O6 2 C3 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 F1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 20X 42 HETSYN 20X 4-fluorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemi HETSYN 2 20X carbazone HETNAM 20X N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbo HETNAM 2 20X nothioyl)-beta-D-glucopyranosylamine FORMUL 20X C14 H18 F1 N3 O5 S1 RESIDUE 20Y 42 CONECT C14 3 N13 C15 C19 CONECT C5 3 C6 C10 N4 CONECT C6 3 C5 C7 H1 CONECT C11 3 C8 O12 N13 CONECT C7 3 C6 C8 H2 CONECT C8 3 C11 C7 C9 CONECT C9 3 C8 C10 H3 CONECT C10 3 C5 C9 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C5 C2 H8 CONECT O12 1 C11 CONECT N13 3 C14 C11 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 N20 CONECT N20 3 C19 H13 H14 CONECT C21 3 C16 C22 S25 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 S25 H17 CONECT S25 2 C21 C24 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N4 CONECT H9 1 N13 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 N20 CONECT H14 1 N20 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 END HET 20Y 42 HETNAM 20Y 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benz HETNAM 2 20Y amide FORMUL 20Y C19 H17 N3 O2 S1 RESIDUE 20Z 45 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S29 HN04 HN0B CONECT C05 3 C06 C09 S28 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S28 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O25 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C24 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C14 C23 H24 CONECT O25 1 C09 CONECT O26 1 S29 CONECT O27 1 S29 CONECT S28 2 C05 C07 CONECT S29 4 N04 C18 O26 O27 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 20Z 45 HETNAM 20Z 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-y HETNAM 2 20Z l]amino}benzenesulfonamide FORMUL 20Z C20 H16 N4 O3 S2 RESIDUE 210 24 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 H221 H222 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 xxCONECT HO10 1 O10 xxCONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 END HET 210 24 HETSYN 210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID HETNAM 210 PAMIDRONATE FORMUL 210 C3 H11 N1 O7 P2 RESIDUE 211 25 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C1 4 C2 N1 H11 H12 CONECT C2 4 O1 C1 H21 H22 CONECT O3 2 C6 HO3 CONECT C3 4 C4 N1 H31 H32 CONECT C4 4 O2 C3 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 O3 C5 H61 H62 CONECT N1 3 C1 C3 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 211 25 HETNAM 211 2,2',2''-NITRILOTRIETHANOL FORMUL 211 C6 H15 N1 O3 RESIDUE 213 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C61 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 1 P55 CONECT O58 2 P55 H58 CONECT C61 3 C24 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 P71 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT P71 4 C63 O72 O73 O74 CONECT O72 1 P71 CONECT O73 2 P71 H73 CONECT O74 2 P71 H74 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 xxCONECT H56 1 O56 xxCONECT H58 1 O58 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 xxCONECT H73 1 O73 xxCONECT H74 1 O74 END HET 213 76 HETNAM 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO( HETNAM 2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL- HETNAM 3 213 3-YLPHOSPHONIC ACID FORMUL 213 C34 H29 F2 N3 O6 P2 RESIDUE 214 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C71 4 C67 H711 H712 H713 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 C71 N66 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 xxCONECT H56 1 O56 xxCONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H63 1 C63 CONECT H69 1 C69 xxCONECT H80 1 O80 xxCONECT H81 1 O81 END HET 214 84 HETNAM 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET HETNAM 3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID FORMUL 214 C38 H32 F2 N4 O6 P2 RESIDUE 215 61 CONECT C3 3 C8 C2 N4 CONECT C5 3 C6 N4 N1 CONECT C6 3 C5 C21 C17 CONECT C21 3 C6 C20 H21 CONECT C23 4 O22 C24 H231 H232 CONECT C31 4 C32 C30 H311 H312 CONECT C32 3 C31 N33 C28 CONECT O34 2 N33 H34 CONECT N33 2 C32 O34 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C9 C28 CONECT C9 3 C29 C8 H9 CONECT C28 3 C32 C29 C10 CONECT C10 3 C28 C11 H10 CONECT C11 3 C10 C8 H11 CONECT C8 3 C3 C9 C11 CONECT C2 3 C3 C7 N1 CONECT C7 3 C2 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT N4 2 C3 C5 CONECT N1 3 C5 C2 HN1 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C6 C18 H17 CONECT O22 2 C23 C19 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C27 C26 CONECT C27 4 N25 H271 H272 H273 CONECT C26 4 N25 H261 H262 H263 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 O34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 215 61 HETNAM 215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN HETNAM 2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME FORMUL 215 C27 H27 N5 O2 RESIDUE 216 60 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N2 3 C1 C3 C21 CONECT N7 3 C1 C6 C71 CONECT C1 3 O1 N2 N7 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C21 4 N2 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 H231 H232 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C71 4 N7 C72 H711 H712 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 H731 H732 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H72 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 END HET 216 60 HETSYN 216 XK216 HETNAM 216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)- HETNAM 2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL 216 C25 H30 N2 O3 RESIDUE 217 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET 217 20 HETNAM 217 (2S)-HEX-5-ENE-1,2-DIOL FORMUL 217 C6 H12 O2 RESIDUE 218 38 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 HOM7 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HOM7 1 OM7 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET 218 38 HETNAM 218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY HETNAM 2 218 ETHYL)-2-METHYLPYRIDINIUM FORMUL 218 C14 H19 N4 O1 1+ RESIDUE 219 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O17 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O19 CONECT O10 2 P9 C12 CONECT O11 1 P9 CONECT C12 4 O10 C21 H121 H122 CONECT O17 1 C7 CONECT O19 2 P9 H19 CONECT C21 4 C12 C24 C28 H21 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C21 C27 H281 H282 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT H19 1 O19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET 219 39 HETSYN 219 PAS219 HETNAM 219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL 219 C14 H19 O5 P1 RESIDUE 21A 38 CONECT O01 2 C02 H13 CONECT C02 3 O01 C03 N19 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H2 CONECT C05 3 C03 C06 H3 CONECT C06 3 C05 C07 C18 CONECT C07 3 C06 C08 C17 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 C16 CONECT C11 3 C10 N12 N15 CONECT N12 3 C11 N13 H6 CONECT N13 2 N12 N14 CONECT N14 2 N13 N15 CONECT N15 2 C11 N14 CONECT C16 3 C10 C17 H7 CONECT C17 3 C07 C16 H8 CONECT C18 3 C06 N19 C20 CONECT N19 2 C02 C18 CONECT C20 3 C18 C21 C26 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C23 C26 H11 CONECT C26 3 C20 C25 H12 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 N12 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 O01 END HET 21A 38 HETNAM 21A 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridi HETNAM 2 21A ne-2,3-diol FORMUL 21A C18 H12 F1 N5 O2 RESIDUE 21B 41 CONECT C16 4 N H1 H2 H3 CONECT N 3 C16 C15 H4 CONECT C15 4 N C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 3 C14 C4 H10 CONECT C4 3 C13 C3 C5 CONECT C3 3 C4 C17 C2 CONECT C17 3 C3 C18 H11 CONECT C18 3 C17 C H12 CONECT C 3 C18 C1 H13 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H14 CONECT C9 3 C10 C8 H15 CONECT C8 3 C9 C7 H16 CONECT C7 3 C8 C6 H17 CONECT C6 3 C5 C7 C11 CONECT C11 4 C6 C12 H18 H19 CONECT C12 4 C11 C2 H20 H21 CONECT C2 3 C3 C12 C1 CONECT C1 3 C C2 H22 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 N CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C1 END HET 21B 41 HETSYN 21B 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N HETSYN 2 21B -methylpropan-1-amine HETNAM 21B Nortriptyline FORMUL 21B C19 H21 N1 RESIDUE 21C 46 CONECT C13 4 C20 C12 N14 H131 CONECT C17 4 S15 C18 H171 H172 CONECT C20 4 C13 C21 H201 H202 CONECT C21 4 C20 N10 H211 H212 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C25 CONECT C03 3 C02 CL2 C05 CONECT CL2 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 N07 C23 CONECT N07 3 C06 C08 H071 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 N10 O22 CONECT N10 3 C21 C09 C11 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 S15 H141 CONECT S15 4 C17 N14 O16 O19 CONECT O16 1 S15 CONECT C18 4 C17 H182 H183 H2 CONECT O19 1 S15 CONECT O22 1 C09 CONECT C23 3 C06 O24 C25 CONECT O24 2 C23 H241 CONECT C25 3 C02 C23 H251 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H051 1 C05 CONECT H071 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C18 CONECT H241 1 O24 CONECT H251 1 C25 END HET 21C 46 HETNAM 21C N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin- HETNAM 2 21C 4-yl}ethanesulfonamide FORMUL 21C C15 H21 Cl2 N3 O4 S1 RESIDUE 21E 42 CONECT CAI 3 CAL CAQ H1 CONECT CAL 3 CAI CAT H2 CONECT CAT 3 CAL CAJ CAU CONECT CAJ 3 CAT CAG H3 CONECT CAG 3 CAJ CAH H4 CONECT CAH 3 CAG CAK H5 CONECT CAK 3 CAH CAU H6 CONECT CAU 3 CAT CAK NAM CONECT NAM 2 CAU CAQ CONECT CAQ 3 CAI NAM CAR CONECT CAR 3 CAQ NAN CAS CONECT NAN 2 CAR NAV CONECT NAV 3 NAN CAW CAP CONECT CAW 4 NAV CAB CAC CAA CONECT CAB 4 CAW H7 H8 H9 CONECT CAC 4 CAW H10 H11 H12 CONECT CAA 4 CAW H13 H14 H15 CONECT CAP 3 NAV NAE CAS CONECT NAE 3 CAP H16 H17 CONECT CAS 3 CAR CAP CAO CONECT CAO 3 CAS OAF NAD CONECT OAF 1 CAO CONECT NAD 3 CAO H18 H19 CONECT H1 1 CAI CONECT H2 1 CAL CONECT H3 1 CAJ CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 NAE CONECT H17 1 NAE CONECT H18 1 NAD CONECT H19 1 NAD END HET 21E 42 HETNAM 21E 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-ca HETNAM 2 21E rboxamide FORMUL 21E C17 H19 N5 O1 RESIDUE 21F 49 CONECT C13 4 C20 C12 N14 H131 CONECT C17 4 C16 H171 H172 H1 CONECT C20 4 C13 C21 H201 H202 CONECT C21 4 C20 N10 H211 H212 CONECT C26 3 C02 C23 H261 CONECT CL1 1 C02 CONECT C02 3 C26 CL1 C03 CONECT C03 3 C02 I04 C05 CONECT I04 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 N07 C23 CONECT N07 3 C06 C08 H071 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 N10 O22 CONECT N10 3 C21 C09 C11 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 S15 H141 CONECT S15 4 N14 C16 O18 O19 CONECT C16 4 C17 S15 H161 H162 CONECT O18 1 S15 CONECT O19 1 S15 CONECT O22 1 C09 CONECT C23 3 C26 C06 O24 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H1 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H261 1 C26 CONECT H051 1 C05 CONECT H071 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 21F 49 HETNAM 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperid HETNAM 2 21F in-4-yl}ethanesulfonamide FORMUL 21F C16 H23 Cl1 I1 N3 O4 S1 RESIDUE 21J 53 CONECT C13 3 C12 O14 C19 CONECT C15 4 C17 O14 C16 O18 CONECT C17 4 C15 H171 H172 H173 CONECT C21 3 C22 C19 H211 CONECT C22 3 C21 C11 CL2 CONECT C26 4 C04 C25 H261 H262 CONECT C28 4 C27 H282 H283 H1 CONECT O01 1 S02 CONECT S02 4 O01 N03 C27 O29 CONECT N03 3 S02 C04 H031 CONECT C04 4 C26 N03 C05 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C06 C08 C25 CONECT C08 3 N07 C09 O24 CONECT C09 4 C08 O10 H091 H092 CONECT O10 2 C09 C11 CONECT C11 3 C22 O10 C12 CONECT C12 3 C13 C11 O18 CONECT O14 2 C13 C15 CONECT C16 4 C15 H161 H162 H163 CONECT O18 2 C15 C12 CONECT C19 3 C13 C21 CL1 CONECT CL1 1 C19 CONECT CL2 1 C22 CONECT O24 1 C08 CONECT C25 4 C26 N07 H251 H252 CONECT C27 4 C28 S02 H271 H272 CONECT O29 1 S02 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H211 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C28 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 END HET 21J 53 HETNAM 21J N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl) HETNAM 2 21J oxy]acetyl}piperidin-4-yl)ethanesulfonamide FORMUL 21J C18 H24 Cl2 N2 O6 S1 RESIDUE 21K 45 CONECT C13 3 C12 C14 H131 CONECT C17 3 C11 C16 CL2 CONECT C20 4 C21 N07 H201 H202 CONECT C21 4 C20 C04 H211 H212 CONECT C22 4 S02 C23 H221 H222 CONECT O01 1 S02 CONECT S02 4 C22 O01 N03 O24 CONECT N03 3 S02 C04 H031 CONECT C04 4 C21 N03 C05 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C20 C06 C08 CONECT C08 3 N07 C09 O19 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 C11 H101 CONECT C11 3 C17 N10 C12 CONECT C12 3 C13 C11 H121 CONECT C14 3 C13 CL1 C16 CONECT CL1 1 C14 CONECT C16 3 C17 C14 H161 CONECT CL2 1 C17 CONECT O19 1 C08 CONECT C23 4 C22 H231 H232 H2 CONECT O24 1 S02 CONECT H131 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 C23 END HET 21K 45 HETNAM 21K N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethan HETNAM 2 21K esulfonamide FORMUL 21K C15 H21 Cl2 N3 O3 S1 RESIDUE 21L 71 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C8 C12 H5 CONECT C6 3 C12 C13 H6 CONECT C7 3 C15 C16 H7 CONECT C8 3 C3 C5 C9 CONECT C9 3 C4 C8 C13 CONECT C10 3 C14 C15 C22 CONECT C11 3 C14 C16 C25 CONECT C12 3 C5 C6 C30 CONECT C13 3 C6 C9 C31 CONECT C14 3 C10 C11 O38 CONECT C15 3 C7 C10 O41 CONECT C16 3 C7 C11 O39 CONECT C17 3 C19 C20 H17 CONECT C18 3 C19 C21 C23 CONECT C19 3 C17 C18 O40 CONECT C20 3 C17 C25 O38 CONECT C21 3 C18 C25 O34 CONECT C22 3 C10 N33 O35 CONECT C23 3 C18 C26 O36 CONECT C24 3 C32 O37 O42 CONECT C25 4 C11 C20 C21 C27 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 O41 H28 H28A H28B CONECT C29 4 O42 H29 H29A H29B CONECT C30 4 C12 C32 H30 H30A CONECT C31 4 C13 N33 H31 H31A CONECT C32 4 C24 C30 H32 H32A CONECT N33 3 C22 C31 HN33 CONECT O34 1 C21 CONECT O35 1 C22 CONECT O36 1 C23 CONECT O37 1 C24 CONECT O38 2 C14 C20 CONECT O39 2 C16 HO39 CONECT O40 2 C19 HO40 CONECT O41 2 C15 C28 CONECT O42 2 C24 C29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HO39 1 O39 CONECT HO40 1 O40 END HET 21L 71 HETNAM 21L methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy- HETNAM 2 21L 9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carb HETNAM 3 21L onyl}amino)methyl]naphthalen-2-yl}propanoate FORMUL 21L C32 H29 N1 O9 RESIDUE 21M 44 CONECT CL1 1 C02 CONECT CL2 1 C22 CONECT C02 3 CL1 C03 C24 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 O06 C22 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H072 H071 CONECT C08 3 C07 N09 O21 CONECT N09 3 C08 C10 C20 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 C19 H121 CONECT N13 3 C12 S14 H131 CONECT S14 4 N13 C15 O17 O18 CONECT C15 4 S14 C16 H151 H152 CONECT C16 4 C15 H162 H161 H1 CONECT O17 1 S14 CONECT O18 1 S14 CONECT C19 4 C12 C20 H192 H191 CONECT C20 4 N09 C19 H202 H201 CONECT O21 1 C08 CONECT C22 3 CL2 C05 C24 CONECT C24 3 C02 C22 H241 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H1 1 C16 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H241 1 C24 END HET 21M 44 HETNAM 21M N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethane HETNAM 2 21M sulfonamide FORMUL 21M C15 H20 Cl2 N2 O4 S1 RESIDUE 21N 45 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C15 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT F2 1 C15 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C15 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 F1 F2 F3 C12 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 21N 45 HETSYN 21N 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl) HETSYN 2 21N -thiosemicarbazone HETNAM 21N N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydr HETNAM 2 21N azino]carbonothioyl}-beta-D-glucopyranosylamine FORMUL 21N C15 H18 F3 N3 O5 S1 RESIDUE 21O 42 CONECT O43 1 C41 CONECT C41 3 O43 O42 CAW CONECT O42 2 C41 H42 CONECT CAW 4 C41 CAR CAX HAW CONECT CAR 3 CAW OAE OAB CONECT OAE 2 CAR HAE CONECT OAB 1 CAR CONECT CAX 4 CAW CAV CAP HAX CONECT CAV 3 CAX CAJ CAK CONECT CAJ 3 CAV CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAV CAI HAK CONECT CAP 4 CAX CAS HAP1 HAP2 CONECT CAS 3 CAP OAC CAU CONECT OAC 1 CAS CONECT CAU 3 CAS CAO CAN CONECT CAO 3 CAU CAM HAO CONECT CAM 3 CAO CAT HAM CONECT CAT 3 CAM C36 CAL CONECT C36 4 CAT F39 F38 F37 CONECT F39 1 C36 CONECT F38 1 C36 CONECT F37 1 C36 CONECT CAL 3 CAT CAN HAL CONECT CAN 3 CAU CAL HAN CONECT H42 1 O42 CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL END HET 21O 42 HETNAM 21O {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propy HETNAM 2 21O l}propanedioic acid FORMUL 21O C19 H15 F3 O5 RESIDUE 21P 53 CONECT C11 3 C12 C10 H11 CONECT C14 4 C15 O3 H14 H14A CONECT C9 3 C8 C10 H9 CONECT C13 4 C10 C16 O4 O3 CONECT C8 3 C9 SI1 C7 CONECT C5 4 SI2 H5 H5A H5B CONECT C1 4 SI1 H1 H1A H1B CONECT C12 3 C11 C7 H12 CONECT C19 3 C18 C20 C22 CONECT C3 4 SI1 SI2 H3 H3A CONECT C6 4 SI2 H6 H6A H6B CONECT C18 3 C19 C17 H18 CONECT C21 3 C20 C16 H21 CONECT C20 3 C19 C21 H20 CONECT C10 3 C11 C9 C13 CONECT C16 3 C13 C21 C17 CONECT C17 3 C18 C16 H17 CONECT O2 1 C22 CONECT C22 3 C19 O2 O1 CONECT O1 2 C22 HO1 CONECT O4 2 C13 C15 CONECT C15 4 C14 O4 H15 H15A CONECT O3 2 C14 C13 CONECT SI1 4 C8 C1 C3 C2 CONECT C2 4 SI1 H2 H2A H2B CONECT C7 3 C8 C12 SI2 CONECT SI2 4 C5 C3 C6 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET 21P 53 HETNAM 21P 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisil HETNAM 2 21P ol-5-yl)-1,3-dioxolan-2-yl]benzoic acid FORMUL 21P C21 H26 O4 Si2 RESIDUE 21R 51 CONECT C13 3 C15 C12 CL1 CONECT C15 3 C13 C17 CL2 CONECT C17 3 C15 C18 H171 CONECT C20 4 C19 H201 H202 H203 CONECT C22 4 N07 C23 H221 H222 CONECT C24 4 S02 C25 H241 H242 CONECT O01 1 S02 CONECT S02 4 C24 O01 N03 O26 CONECT N03 3 S02 C04 H031 CONECT C04 4 N03 C05 C23 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C22 C06 C08 CONECT C08 3 N07 C09 O21 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 C11 H101 CONECT C11 3 N10 C12 C18 CONECT C12 3 C13 C11 H121 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT C18 3 C17 C11 C19 CONECT C19 4 C20 C18 H191 H192 CONECT O21 1 C08 CONECT C23 4 C22 C04 H231 H232 CONECT C25 4 C24 H251 H253 H2 CONECT O26 1 S02 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H2 1 C25 END HET 21R 51 HETNAM 21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4- HETNAM 2 21R yl}ethanesulfonamide FORMUL 21R C17 H25 Cl2 N3 O3 S1 RESIDUE 21S 46 CONECT C10 4 C17 C09 N11 H101 CONECT C13 4 S12 C14 H131 H132 CONECT C17 4 C10 C18 H171 H172 CONECT C20 3 C24 C03 N21 CONECT C24 3 C20 N23 C25 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C27 CONECT C03 3 C20 C02 N04 CONECT N04 3 C03 C05 H041 CONECT C05 4 N04 C06 H051 H052 CONECT C06 3 C05 N07 O19 CONECT N07 3 C06 C08 C18 CONECT C08 4 N07 C09 H081 H082 CONECT C09 4 C10 C08 H091 H092 CONECT N11 3 C10 S12 H111 CONECT S12 4 C13 N11 O15 O16 CONECT C14 4 C13 H141 H142 H1 CONECT O15 1 S12 CONECT O16 1 S12 CONECT C18 4 C17 N07 H181 H182 CONECT O19 1 C06 CONECT N21 2 C20 S22 CONECT S22 2 N21 N23 CONECT N23 2 C24 S22 CONECT C25 3 C24 CL2 C27 CONECT CL2 1 C25 CONECT C27 3 C02 C25 H271 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H041 1 N04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H111 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H1 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H271 1 C27 END HET 21S 46 HETNAM 21S N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl HETNAM 2 21S ]piperidin-4-yl}ethanesulfonamide FORMUL 21S C15 H19 Cl2 N5 O3 S2 RESIDUE 21U 50 CONECT N2 3 C15 HN2 HN2A CONECT C15 4 N2 C16 C14 H15 CONECT C16 4 C15 C12 H16 H16A CONECT C12 4 C16 C13 C18 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C18 4 C12 H18 H18A H18B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 21U 50 HETNAM 21U D-leucyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 21U C18 H26 Cl1 N3 O2 RESIDUE 21V 57 CONECT OE2 2 CD H1 CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB CT N H6 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT H7 CONECT N 3 CA C H8 CONECT C 3 N O C11 CONECT O 1 C CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C16 3 C11 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C13 C15 C10 CONECT C10 4 C14 C9 H13 H14 CONECT C9 4 C10 C6 H15 H16 CONECT C6 4 C9 C7 C5 H17 CONECT C7 4 C6 N8 H18 H19 CONECT N8 3 C7 C8A H26 CONECT C5 4 C6 C4A H20 H21 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT C8A 3 N8 C4A N1 CONECT N1 3 C8A C2 H22 CONECT C2 3 N1 N3 NA2 CONECT N3 2 C4 C2 CONECT NA2 3 C2 H24 H25 CONECT H1 1 OE2 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O2 CONECT H8 1 N CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H24 1 NA2 CONECT H25 1 NA2 CONECT H26 1 N8 CONECT H22 1 N1 END HET 21V 57 HETSYN 21V 5,10-dideazatetrahydrofolic acid HETNAM 21V N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido HETNAM 2 21V [2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid FORMUL 21V C21 H25 N5 O6 RESIDUE 21W 46 CONECT C2 3 C1 C3 H1 CONECT C4 3 C5 C3 H2 CONECT C1 3 C2 C6 H3 CONECT C5 3 C4 C6 H4 CONECT C13 3 C12 N14 H5 CONECT C12 3 C13 N11 H6 CONECT C20 3 C19 S21 H7 CONECT C23 3 C19 C22 C24 CONECT C19 3 C20 C23 C17 CONECT C3 3 C2 C4 C15 CONECT C6 3 C1 C5 C7 CONECT C22 3 C23 N28 S21 CONECT C10 3 C9 N14 N11 CONECT C27 3 N28 N26 H8 CONECT C24 3 C23 N26 O25 CONECT C17 3 C19 N16 O18 CONECT C15 4 C3 N16 H9 H10 CONECT C7 4 C6 N8 H11 H12 CONECT C9 4 C10 N8 H13 H14 CONECT N14 3 C13 C10 H15 CONECT N28 2 C22 C27 CONECT N11 2 C12 C10 CONECT N26 3 C27 C24 H17 CONECT N16 3 C17 C15 H18 CONECT N8 3 C7 C9 H19 CONECT O25 1 C24 CONECT O18 1 C17 CONECT S21 2 C20 C22 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C20 CONECT H8 1 C27 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 N14 CONECT H17 1 N26 CONECT H18 1 N16 CONECT H19 1 N8 END HET 21W 46 HETNAM 21W N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-o HETNAM 2 21W xo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide FORMUL 21W C19 H18 N6 O2 S1 RESIDUE 21X 36 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H2 CONECT C2 3 C1 C3 H3 CONECT C4 3 C5 C3 H4 CONECT C14 3 C13 S15 H5 CONECT C17 3 C13 C16 C18 CONECT C13 3 C14 C17 C11 CONECT C6 3 C1 C5 C7 CONECT C3 3 C2 C4 C9 CONECT C16 3 C17 N22 S15 CONECT C21 3 N22 N20 H6 CONECT C18 3 C17 N20 O19 CONECT C11 3 C13 N10 O12 CONECT C7 4 C6 N8 H7 H8 CONECT C9 4 C3 N10 H9 H10 CONECT N22 2 C16 C21 CONECT N20 3 C21 C18 H11 CONECT N8 3 C7 H12 H13 CONECT N10 3 C11 C9 H15 CONECT O19 1 C18 CONECT O12 1 C11 CONECT S15 2 C14 C16 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C14 CONECT H6 1 C21 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 N20 CONECT H12 1 N8 CONECT H13 1 N8 CONECT H15 1 N10 END HET 21X 36 HETNAM 21X N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d HETNAM 2 21X ]pyrimidine-5-carboxamide FORMUL 21X C15 H14 N4 O2 S1 RESIDUE 21Y 45 CONECT C17 4 C16 N18 H171 H172 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C20 H213 H212 H1 CONECT C24 4 N15 C23 H241 H242 CONECT O01 1 C02 CONECT C02 3 O01 C03 N15 CONECT C03 4 C02 N04 H031 H032 CONECT N04 3 C03 C05 H041 CONECT C05 3 N04 C06 C12 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 CL1 C09 CONECT CL1 1 C07 CONECT C09 3 C07 CL2 C11 CONECT CL2 1 C09 CONECT C11 3 C09 C12 H111 CONECT C12 3 C05 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 H143 H141 H142 CONECT N15 3 C24 C02 C16 CONECT C16 4 C17 N15 H162 H161 CONECT N18 3 C17 C19 C23 CONECT C19 3 C20 N18 O22 CONECT O22 1 C19 CONECT C23 4 C24 N18 H232 H231 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H1 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 N04 CONECT H061 1 C06 CONECT H111 1 C11 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H232 1 C23 CONECT H231 1 C23 END HET 21Y 45 HETNAM 21Y 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piper HETNAM 2 21Y azin-1-yl)propan-1-one FORMUL 21Y C16 H21 Cl2 N3 O3 RESIDUE 21Z 39 CONECT N01 2 C06 C07 CONECT N02 3 C07 C09 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S25 HN04 HN0B CONECT C05 3 C06 C08 S24 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S24 CONECT C08 3 C05 C10 O21 CONECT C09 3 N02 C11 C15 CONECT C10 3 C08 C16 C20 CONECT C11 3 C09 C12 H11 CONECT C12 3 C11 C13 S25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C09 C14 H15 CONECT C16 3 C10 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT O21 1 C08 CONECT O22 1 S25 CONECT O23 1 S25 CONECT S24 2 C05 C07 CONECT S25 4 N04 C12 O22 O23 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 21Z 39 HETNAM 21Z 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 21Z fonamide FORMUL 21Z C16 H14 N4 O3 S2 RESIDUE 220 39 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O2 H13 CONECT O2 1 C13 CONECT C14 3 C10 O3 H14 CONECT O3 1 C14 CONECT C15 3 C6 O4 H15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 220 39 HETNAM 220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE FORMUL 220 C15 H20 O4 RESIDUE 221 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C7 4 C2 F18 F19 F20 CONECT C8 4 C6 F21 F22 F23 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 S14 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 N13 O15 CONECT N13 3 C12 H131 H132 CONECT S14 2 C10 HS CONECT O15 1 C12 CONECT C16 2 C11 N17 CONECT N17 1 C16 CONECT F18 1 C7 CONECT F19 1 C7 CONECT F20 1 C7 CONECT F21 1 C8 CONECT F22 1 C8 CONECT F23 1 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 N13 CONECT H132 1 N13 CONECT HS 1 S14 CONECT H10 1 C10 END HET 221 32 HETNAM 221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA HETNAM 2 221 NO-3-THIOXOPROPANAMIDE FORMUL 221 C12 H9 F6 N3 O1 S1 RESIDUE 222 56 CONECT C13 3 C14 N11 O18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C14 3 C13 C15 H14 CONECT N11 3 C13 C2 N17 CONECT CL1 1 C3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 N21 CONECT N17 2 N11 C16 CONECT O18 1 C13 CONECT N21 3 C16 C22 C23 CONECT C22 4 N21 C24 H221 H222 CONECT C23 3 N21 C33 C37 CONECT C33 3 C23 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 F42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C23 C36 CL2 CONECT CL2 1 C37 CONECT F42 1 C35 CONECT C24 4 C22 C27 H241 H242 CONECT C27 4 C24 N30 H271 H272 CONECT N30 3 C27 C43 C46 CONECT C43 3 N30 C44 O55 CONECT C44 3 C43 C45 C47 CONECT C45 3 C44 C46 C50 CONECT C46 3 N30 C45 O56 CONECT C47 3 C44 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT O55 1 C43 CONECT O56 1 C46 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 222 56 HETNAM 222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX HETNAM 2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE- HETNAM 3 222 1,3(2H)-DIONE FORMUL 222 C27 H19 Cl2 F1 N4 O3 RESIDUE 223 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N3 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 C9 N7 H8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 N1' H101 H102 CONECT N1' 3 C10 C6' C2' CONECT C6' 4 N1' C4' H6'1 H6'2 CONECT C4' 4 C6' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 223 36 HETSYN 223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A HETNAM 223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL FORMUL 223 C12 H17 N5 O2 RESIDUE 224 37 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C3 C4 CONECT C2 3 C1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C7 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 H61 H62 CONECT C7 4 O1 C6 H71 H72 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C14 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C14 CL CONECT CL 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 224 37 HETSYN 224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL HETSYN 2 224 ]-1,3-DIOXOLANE HETNAM 224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY HETNAM 2 224 L)-1H-IMIDAZOLE FORMUL 224 C15 H17 Cl1 N2 O2 RESIDUE 225 44 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 3 O2 O1 C2 CONECT O1 1 C13 CONECT C2 3 C13 C1 C3 CONECT C1 3 C2 C12 N1 CONECT C12 4 C1 H121 H122 H123 CONECT N1 3 C1 C5 H18 CONECT C5 3 N1 C18 C4 CONECT C18 4 C5 H181 H182 H183 CONECT C4 3 C5 C16 C3 CONECT C16 3 C4 O3 O4 CONECT O3 1 C16 CONECT O4 2 C16 C17 CONECT C17 4 O4 H171 H172 H173 CONECT C3 4 C2 C4 C6 H19 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C6 C10 CL2 CONECT CL2 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 N1 CONECT H19 1 C3 END HET 225 44 HETSYN 225 ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1 HETSYN 2 225 ,4-dihydropyridine-3,5-dicarboxylate HETNAM 225 FELODIPINE FORMUL 225 C18 H19 Cl2 N1 O4 RESIDUE 226 23 CONECT OAB 2 CAM HOAB CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HOAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HOAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 2 CAL HOAA CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HOAD CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HOAD 1 OAD END HET 226 23 HETNAM 226 naphthalene-1,2,4,5,7-pentol FORMUL 226 C10 H8 O5 RESIDUE 227 63 CONECT C34 4 N33 H341 H342 H343 CONECT C32 4 C30 N33 H321 H322 CONECT C4 3 C9 C1 H4 CONECT C7 3 C13 C3 H7 CONECT C9 3 C4 C13 O14 CONECT C13 3 C7 C9 O17 CONECT C20 3 C16 C15 C24 CONECT C21 4 O17 H211 H212 H213 CONECT N5 3 C10 C11 C2 CONECT C18 4 O14 H181 H182 H183 CONECT C16 4 C20 C11 H161 H162 CONECT O17 2 C13 C21 CONECT C19 3 S22 C23 C15 CONECT O26 1 S22 CONECT S22 4 C19 O26 O27 N25 CONECT O27 1 S22 CONECT N25 3 S22 C30 C29 CONECT C30 4 C32 N25 H301 H302 CONECT N33 3 C34 C32 C31 CONECT C31 4 N33 C29 H311 H312 CONECT C29 4 N25 C31 H291 H292 CONECT C23 3 C19 C28 H23 CONECT C28 3 C23 C24 H28 CONECT C15 3 C20 C19 C10 CONECT C10 4 N5 C15 H101 H102 CONECT C24 3 C20 C28 H24 CONECT C11 4 N5 C16 H111 H112 CONECT C2 3 N5 C1 N6 CONECT C1 3 C4 C2 C3 CONECT N6 2 C2 C12 CONECT C12 3 N6 N8 H12 CONECT N8 2 C12 C3 CONECT C3 3 C7 C1 N8 CONECT O14 2 C9 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H24 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 END HET 227 63 HETNAM 227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3 HETNAM 2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE FORMUL 227 C24 H29 N5 O4 S1 RESIDUE 228 55 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 C30 CONECT C30 4 O31 O29 H301 H302 CONECT O29 2 C30 C26 CONECT C26 3 C27 O29 C25 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C21 C18 HN20 CONECT C18 3 N20 O19 C17 CONECT O19 1 C18 CONECT C17 4 C18 C16 N13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C17 C14 C1 CONECT C1 3 N13 N1 C6 CONECT N1 2 C1 C3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C12 N4 CONECT C12 4 C5 H121 H122 H123 CONECT N4 2 C5 C3 CONECT C3 3 N1 N4 N7 CONECT N7 3 C3 C8 C11 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 NFE H9 CONECT NFE 2 C9 C11 CONECT C11 3 N7 NFE H11 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN20 1 N20 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET 228 55 HETNAM 228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y HETNAM 2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE FORMUL 228 C22 H24 N6 O3 RESIDUE 229 35 CONECT O4 2 C11 HO4 CONECT C11 4 O4 C6 H111 H112 CONECT C6 4 C11 O3 C8 H6 CONECT O3 2 C6 HO3 CONECT C8 4 C6 C3 N2 H8 CONECT C3 4 C8 O2 H31 H32 CONECT O2 2 C3 HO2 CONECT N2 3 C8 C10 HN2 CONECT C10 4 N2 C4 H101 H102 CONECT C4 3 C10 C1 C9 CONECT C1 3 C4 N4 C2 CONECT N4 2 C1 C7 CONECT C7 3 N4 N3 H7 CONECT N3 3 C7 C5 HN3 CONECT C9 3 C4 N1 H9 CONECT N1 3 C9 C2 HN1 CONECT C2 3 C1 N1 C5 CONECT C5 3 N3 C2 O1 CONECT O1 1 C5 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN1 1 N1 END HET 229 35 HETNAM 229 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMIN HETNAM 2 229 O}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE FORMUL 229 C11 H16 N4 O4 RESIDUE 22A 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 H14 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT N1' 3 C10 C2' HN1' CONECT C10 4 C9 N1' H10 H10A CONECT C2' 4 N1' C3' C4' H2' CONECT C3' 4 C2' O6' H3' H3'A CONECT C4' 4 C2' O5' H4' H4'A CONECT O5' 2 C4' HO5' CONECT O6' 2 C3' HO6' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT HO5' 1 O5' CONECT HO6' 1 O6' CONECT H14 1 N7 END HET 22A 31 HETNAM 22A 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5 HETNAM 2 22A -dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one FORMUL 22A C10 H14 N4 O3 RESIDUE 22B 130 CONECT C1 4 C2 C16 C17 O26 CONECT C2 4 C1 C3 C21 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C45 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 O27 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT O26 2 C1 H26 CONECT O27 2 C23 H27 CONECT C38 3 C39 C27 H38 CONECT C39 3 C38 C40 C26 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C50 CONECT C44 3 C43 C45 H44 CONECT C45 3 C15 C44 H45 CONECT C50 4 C43 H501 H502 H503 CONECT C26 4 C39 H261 H262 H263 CONECT C27 3 C38 C28 H1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C34 C47 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C46 O1 CONECT C37 4 C36 H371 H372 H373 CONECT C46 4 C36 H461 H462 H463 CONECT O1 2 C36 HO1 CONECT C47 4 C33 C48 C49 O2 CONECT C48 4 C47 H481 H482 H483 CONECT C49 4 C47 H491 H492 H493 CONECT O2 2 C47 HO2 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H26 1 O26 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H38 1 C38 CONECT H1 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO1 1 O1 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT HO2 1 O2 END HET 22B 130 HETNAM 22B BACTERIORUBERIN FORMUL 22B C50 H76 O4 RESIDUE 22C 40 CONECT C10 4 O09 C11 H1 H2 CONECT N12 3 C13 C21 C11 CONECT C13 4 N12 C14 H3 H4 CONECT C17 4 C16 C18 H5 H6 CONECT C20 4 C21 N15 H7 H8 CONECT C21 4 N12 C20 H9 H10 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C08 CONECT C03 3 C02 C04 H11 CONECT C04 3 C03 CL2 C06 CONECT CL2 1 C04 CONECT C06 3 C04 C07 H12 CONECT C07 3 C06 C08 H13 CONECT C08 3 C02 C07 O09 CONECT O09 2 C10 C08 CONECT C11 3 C10 N12 O22 CONECT C14 4 C13 N15 H14 H15 CONECT N15 3 C20 C14 C16 CONECT C16 3 C17 N15 O19 CONECT C18 4 C17 H16 H17 H18 CONECT O19 1 C16 CONECT O22 1 C11 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C03 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 END HET 22C 40 HETNAM 22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan HETNAM 2 22C -1-one FORMUL 22C C15 H18 Cl2 N2 O3 RESIDUE 22E 47 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAC 1 CAR CONECT OAD 1 CAW CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAE CAJ HAG CONECT CAH 3 CAL NAO HAH CONECT CAI 3 CAF CAT HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAH CAY HAL CONECT CAM 3 CAK CAX HAM CONECT CAN 3 CAS CAZ HAN CONECT NAO 3 CAH CAW HNAO CONECT NAP 2 CAX CBA CONECT OAQ 2 CAR CAS CONECT CAR 3 OAC OAQ CAT CONECT CAS 3 CAK CAN OAQ CONECT CAT 3 CAI CAJ CAR CONECT CAU 3 CAA CAY CBA CONECT CAV 3 CAB CBB CBC CONECT CAW 3 OAD NAO CBB CONECT CAX 3 CAM NAP CAZ CONECT CAY 3 CAL CAU CBB CONECT CAZ 3 CAN CAX CBC CONECT CBA 3 NAP CAU CBC CONECT CBB 4 CAV CAW CAY HBB CONECT CBC 3 CAV CAZ CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAO 1 NAO CONECT HBB 1 CBB END HET 22E 47 HETNAM 22E 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazo HETNAM 2 22E l-9-yl benzoate FORMUL 22E C24 H18 N2 O3 RESIDUE 22F 23 CONECT F15 1 C12 CONECT C12 3 F15 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C7 CONECT C7 3 C9 O8 C1 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET 22F 23 HETSYN 22F 4-(4-fluorobenzoyl)pyridine HETNAM 22F (4-fluorophenyl)(pyridin-4-yl)methanone FORMUL 22F C12 H8 F1 N1 O1 RESIDUE 22J 26 CONECT OA1 1 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 2 CA1 H1 CONECT CA2 3 CA1 OA3 CA3 CONECT OA3 1 CA2 CONECT CA3 3 CA2 CA4 H3 CONECT CA4 3 CA3 CA5 H5 CONECT CA5 4 CA4 FA5 CA6 H6 CONECT FA5 1 CA5 CONECT CA6 3 CA5 OA4 CB1 CONECT OA4 1 CA6 CONECT CB1 3 CA6 CB6 CB2 CONECT CB6 3 CB1 CB3 H7 CONECT CB3 3 CB6 CB4 H8 CONECT CB4 3 CB3 CB5 H9 CONECT CB5 3 CB4 CB2 H10 CONECT CB2 3 CB1 CB5 FB2 CONECT FB2 1 CB2 CONECT H1 1 OA2 CONECT H3 1 CA3 CONECT H5 1 CA4 CONECT H6 1 CA5 CONECT H7 1 CB6 CONECT H8 1 CB3 CONECT H9 1 CB4 CONECT H10 1 CB5 END HET 22J 26 HETNAM 22J (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoi HETNAM 2 22J c acid FORMUL 22J C12 H8 F2 O4 RESIDUE 22K 44 CONECT C01 3 C02 C05 C12 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C18 CONECT C08 3 C07 C09 BR10 CONECT C09 3 N03 C08 N11 CONECT BR10 1 C08 CONECT N11 3 C09 HN11 HN1A CONECT C12 3 C01 C13 C16 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 N15 CONECT N15 3 N14 C16 C17 CONECT C16 3 C12 N15 H16 CONECT C17 4 N15 H17 H17A H17B CONECT C18 4 C07 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 N24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT N24 3 C20 HN24 HN2A CONECT H05 1 C05 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 22K 44 HETNAM 22K 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-py HETNAM 2 22K razol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine FORMUL 22K C16 H20 Br1 N7 RESIDUE 22L 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C8 C11 C4 CONECT C8 3 C7 S9 H4 CONECT C10 3 C11 S9 N16 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 O13 N14 CONECT C15 3 N14 N16 H5 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 H7 CONECT S9 2 C8 C10 CONECT O13 1 C12 CONECT N14 3 C12 C15 H8 CONECT N16 2 C10 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C15 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N14 END HET 22L 24 HETNAM 22L 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one FORMUL 22L C12 H8 N2 O1 S1 RESIDUE 22M 34 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 N5 CONECT N4 2 C3 HN4 CONECT N5 3 C3 HN51 HN52 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 N19 CONECT C8 3 C7 C9 C10 CONECT C9 3 C1 C8 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 4 C17 H181 H182 H183 CONECT N19 3 C7 C11 HN19 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 END HET 22M 34 HETNAM 22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE FORMUL 22M C16 H15 N3 RESIDUE 22O 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT BR1 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 BR1 C12 C14 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET 22O 42 HETSYN 22O 3-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 22O arbazone HETNAM 22O N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbon HETNAM 2 22O othioyl)-beta-D-glucopyranosylamine FORMUL 22O C14 H18 Br1 N3 O5 S1 RESIDUE 22P 30 CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C21 HN9 HN9A CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 OXT CONECT C52 4 C22 C23 H52 H52A CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT OXT 2 C29 HXT CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HXT 1 OXT END HET 22P 30 HETNAM 22P (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid FORMUL 22P C11 H15 N1 O3 RESIDUE 22S 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O6 H3 CONECT N3 2 N2 C8 CONECT O3 2 C6 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O3 C5 H6 H6A CONECT O6 2 C3 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 22S 42 HETSYN 22S 2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 22S carbazone HETNAM 22S N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 22S nothioyl)-beta-D-glucopyranosylamine FORMUL 22S C14 H18 Cl1 N3 O5 S1 RESIDUE 22T 31 CONECT CL21 1 C14 CONECT C14 3CL21 C13 C7 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 O13 N20 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 3 N20 C15 H12 CONECT C9 3 C10 C8 C15 CONECT C8 3 C9 C7 H8 CONECT C7 3 C14 C8 O9 CONECT O9 2 C7 C5 CONECT C5 4 O9 C6 C4 H5 CONECT C6 4 C5 N1 H61C H62C CONECT C15 3 C12 C9 H15 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 N1 H31C H32C CONECT N1 3 C6 C3 H1 CONECT H13 1 C13 CONECT H20 1 N20 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H1 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 END HET 22T 31 HETNAM 22T 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin- HETNAM 2 22T 1-one FORMUL 22T C13 H13 Cl1 N2 O2 RESIDUE 22U 51 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C16 H1 H1A CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C21 3 C16 C20 H21 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT CL1 1 C12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 END HET 22U 51 HETSYN 22U (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chloroph HETSYN 2 22U enyl)methyl]pyrrolidine-2-carboxamide HETNAM 22U D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 22U C21 H24 Cl1 N3 O2 RESIDUE 22X 81 CONECT C1 4 O1 C2 C8 C25 CONECT N1 3 C10 C11 HN1 CONECT O1 2 C1 HO1 CONECT CL1 1 C6 CONECT C2 3 C1 C3 C4 CONECT N2 3 C14 C28 HN2 CONECT O2 1 C22 CONECT C3 3 C2 C5 H3 CONECT N3 3 C13 C22 HN3 CONECT O3 1 C11 CONECT C4 3 C2 C6 H4 CONECT N4 3 C22 C26 C27 CONECT C5 3 C3 C7 H5 CONECT C6 3 CL1 C4 C7 CONECT C7 3 C5 C6 H7 CONECT C8 4 C1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N1 C9 H10 H10A CONECT C11 3 N1 O3 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 N3 C14 C15 H13 CONECT C14 4 N2 C13 H14 H14A CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 C20 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C21 H19 H19A CONECT C20 4 C16 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 3 O2 N3 N4 CONECT C23 4 C24 C27 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C1 C24 C26 H25 CONECT C26 4 N4 C25 H26 H26A CONECT C27 4 N4 C23 H27 H27A CONECT C28 4 N2 H28 H28A H28B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 22X 81 HETNAM 22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydro HETNAM 2 22X xybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]et HETNAM 3 22X hyl}piperidine-1-carboxamide FORMUL 22X C28 H45 Cl1 N4 O3 RESIDUE 22Y 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C4 N10 H4 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N10 3 C2 C11 H10 CONECT C11 3 N10 C12 N16 CONECT C12 3 C11 N13 N27 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H11 CONECT C15 3 C14 N16 C17 CONECT N16 2 C11 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C17 C21 CL1 CONECT CL1 1 C22 CONECT C24 3 C19 O25 O26 CONECT O25 2 C24 H15 CONECT O26 1 C24 CONECT N27 3 C12 H16 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 O25 CONECT H16 1 N27 CONECT H17 1 N27 END HET 22Y 43 HETNAM 22Y 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4 HETNAM 2 22Y -chlorobenzoic acid FORMUL 22Y C19 H17 Cl1 N4 O2 RESIDUE 22Z 52 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 HN02 HN0A CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O26 O27 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O25 CONECT C13 4 N01 C14 H13 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C12 CONECT O26 1 N05 CONECT O27 1 N05 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 22Z 52 HETNAM 22Z 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]ben HETNAM 2 22Z zamide FORMUL 22Z C19 H25 N5 O3 RESIDUE 230 56 CONECT N1 3 C4 C7 HN1 CONECT N3 3 C15 C1 C14 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 C1 H6 CONECT C7 3 N1 C21 O1 CONECT C8 3 C13 C9 CL1 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C15 3 N3 C16 O2 CONECT C17 3 C16 C18 H17 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C7 C20 N4 H21 CONECT C22 4 C19 N4 H221 H222 CONECT C24 4 O3 H241 H242 H243 CONECT C1 3 N3 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT F1 1 C5 CONECT O1 1 C7 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 N2 CONECT C12 3 C13 C11 H12 CONECT CL1 1 C8 CONECT N2 3 C11 C23 HN2 CONECT C14 3 N3 C18 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C14 H18 CONECT O2 1 C15 CONECT C19 4 C20 C22 O3 H19 CONECT N4 3 C21 C22 C23 CONECT O3 2 C24 C19 CONECT C23 3 N2 N4 O4 CONECT O4 1 C23 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET 230 56 HETSYN 230 PD-0348292 HETNAM 230 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPY HETNAM 2 230 RIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBO HETNAM 3 230 XAMIDE FORMUL 230 C24 H22 Cl1 F1 N4 O4 RESIDUE 232 113 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C15 C10 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C19 4 N2 C20 H191 H192 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C18 CONECT C18 4 O10 H181 H182 H183 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C27 CR' H281 H282 CONECT C1' 3 N2' CH' H1' CONECT N2' 3 C1' C3' CJ' CONECT C3' 3 N2' C4' H3' CONECT C4' 3 C3' CC' H4' CONECT C5' 3 C6' CC' H5' CONECT C6' 3 C5' CD' H6' CONECT N7' 3 CD' CE' H7' CONECT C8' 3 C9' CE' H8' CONECT C9' 3 C8' CA' H9' CONECT CB' 3 CF' CA' H11' CONECT CC' 3 C4' C5' CH' CONECT CD' 3 C6' N7' CG' CONECT CE' 3 N7' C8' CF' CONECT CF' 3 CB' CE' CG' CONECT CG' 3 CD' CF' CH' CONECT CH' 3 C1' CC' CG' CONECT CJ' 4 N2' CK' H193 H194 CONECT CA' 3 C9' CB' OA' CONECT OA' 2 CA' CI' CONECT CI' 4 OA' H184 H185 H186 CONECT CK' 4 CJ' NL' H203 H204 CONECT NL' 3 CK' CM' CQ' CONECT CM' 4 NL' CN' H223 H224 CONECT CN' 4 CM' CO' H233 H234 CONECT CO' 4 CN' CP' CR' H24' CONECT CP' 4 CO' CQ' H253 H254 CONECT CQ' 4 NL' CP' H263 H264 CONECT CR' 4 C28 CO' H273 H274 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 N7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H11' 1 CB' CONECT H193 1 CJ' CONECT H194 1 CJ' CONECT H184 1 CI' CONECT H185 1 CI' CONECT H186 1 CI' CONECT H203 1 CK' CONECT H204 1 CK' CONECT H223 1 CM' CONECT H224 1 CM' CONECT H233 1 CN' CONECT H234 1 CN' CONECT H24' 1 CO' CONECT H253 1 CP' CONECT H254 1 CP' CONECT H263 1 CQ' CONECT H264 1 CQ' CONECT H273 1 CR' CONECT H274 1 CR' END HET 232 113 HETSYN 232 BIS INTERCALATOR D232 HETNAM 232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E HETNAM 2 232 THYL]-PIPERIDIN-4-YL]-PROPANE FORMUL 232 C49 H56 N6 O2 2+ RESIDUE 233 50 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H9 H10 CONECT O2 2 C2 H6 CONECT O3 2 C3 H7 CONECT O4 2 C4 H8 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT N1 3 C1 C7 H12 CONECT O7 1 C7 CONECT C7 3 N1 O7 C8 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 N13 H21 H22 CONECT N13 3 C12 C14 H23 CONECT C14 3 N13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 C17 CONECT C17 4 O16 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H6 1 O2 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H11 1 O6 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 N13 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 END HET 233 50 HETSYN 233 BMSC-0013 HETNAM 233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2 HETNAM 2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER FORMUL 233 C14 H26 N2 O8 RESIDUE 234 46 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 H15 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT F1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 END HET 234 46 HETSYN 234 COMPOUND 9 HETNAM 234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)- HETNAM 2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID FORMUL 234 C21 H16 F1 N1 O7 RESIDUE 235 57 CONECT C35 3 C36 C34 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C34 3 C35 C39 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 235 57 HETNAM 235 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-ME HETNAM 2 235 THYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANO HETNAM 3 235 IC ACID FORMUL 235 C20 H27 N2 O6 P1 S1 RESIDUE 237 62 CONECT N1 3 C1 C23 HN1 CONECT N3 3 C2 C12 HN3 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C8 4 C9 C11 O3 H8 CONECT C10 4 C1 C9 N2 H10 CONECT C13 3 C26 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 S1 H201 H202 H203 CONECT C22 3 C23 C27 H22 CONECT C24 3 C23 C25 F1 CONECT C26 3 C13 C25 C27 CONECT C1 3 N1 C10 O1 CONECT O1 1 C1 CONECT C2 3 N3 C7 C3 CONECT C3 3 C4 C2 H3 CONECT C9 4 C8 C10 H91 H92 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N3 N2 O2 CONECT O2 1 C12 CONECT CL1 1 C5 CONECT O3 2 C8 C19 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C13 C17 S1 CONECT S1 4 C20 C18 O4 O5 CONECT C19 4 O3 H191 H192 H193 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C23 3 N1 C22 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C22 C26 H27 CONECT F1 1 C24 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H27 1 C27 END HET 237 62 HETNAM 237 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYL HETNAM 2 237 SULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARB HETNAM 3 237 OXAMIDE FORMUL 237 C26 H25 Cl1 F1 N3 O5 S1 RESIDUE 238 43 CONECT F1 1 C19 CONECT C19 3 F1 C22 C17 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C20 C17 H18 CONECT C17 3 C19 C18 C16 CONECT C16 3 C17 C12 C13 CONECT C12 3 C16 C8 H12 CONECT C13 3 C16 C9 H13 CONECT C9 3 C13 C23 H9 CONECT C23 3 C9 C8 C3 CONECT C8 3 C12 C23 H8 CONECT C3 3 C23 N1 C2 CONECT N1 2 C3 C7 CONECT C7 3 N1 C11 C6 CONECT C11 3 C7 C15 H11 CONECT C15 3 C11 C14 H15 CONECT C14 3 C15 CL1 C10 CONECT CL1 1 C14 CONECT C10 3 C14 C6 H10 CONECT C6 3 C7 C10 C4 CONECT C4 3 C6 C5 C2 CONECT C5 3 C4 O2 O1 CONECT O2 1 C5 CONECT O1 2 C5 HO1 CONECT C2 3 C3 C4 C1 CONECT C1 4 C2 H11A H12A H13A CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 END HET 238 43 HETNAM 238 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4 HETNAM 2 238 -CARBOXYLIC ACID FORMUL 238 C23 H15 Cl1 F1 N1 O2 RESIDUE 239 42 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C3 H13 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C23 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C10 CONECT C10 3 C2 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C23 3 C6 O35 N24 CONECT O35 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 C37 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C37 4 C28 N38 H371 H372 CONECT N38 3 C37 H381 H382 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 N38 CONECT H382 1 N38 END HET 239 42 HETSYN 239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB HETSYN 2 239 OXAMIDINE HETNAM 239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2- HETNAM 2 239 NAPHTHAMIDE FORMUL 239 C19 H18 N4 O1 RESIDUE 23A 16 CONECT C7 3 O8 C1 H7 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 H4 CONECT O3 2 C3 HO3 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 END HET 23A 16 HETNAM 23A 2,3-DIHYDROXYBENZALDEHYDE FORMUL 23A C7 H6 O3 RESIDUE 23B 19 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C5 CONECT O2 1 C1 CONECT C3 4 C2 C4 O4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT O4 2 C3 HO4 CONECT C5 4 C2 H5 H5A H5B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET 23B 19 HETNAM 23B (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid FORMUL 23B C5 H10 O4 RESIDUE 23C 44 CONECT CD2 3 CAN CAX CG CONECT CAN 3 CD2 CAH HAN CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAX HAL CONECT CAX 3 CD2 CAL CAM CONECT CAM 3 CAX CAI HAM CONECT CAI 3 CAM CD1 HAI CONECT CD1 3 CAI CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C H14 CONECT O 1 C CONECT N 3 CA CAW CAV CONECT CAW 3 N OAD CBA CONECT OAD 1 CAW CONECT CBA 3 CAW CAP CAZ CONECT CAP 3 CBA CAT HAP CONECT CAT 3 CAP CAR CAK CONECT CAR 3 CAT OAE OAA CONECT OAE 1 CAR CONECT OAA 2 CAR H15 CONECT CAK 3 CAT CAO HAK CONECT CAO 3 CAK CAZ HAO CONECT CAZ 3 CBA CAO CAV CONECT CAV 3 N CAZ OAC CONECT OAC 1 CAV CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H14 1 OXT CONECT H15 1 OAA END HET 23C 44 HETNAM 23C 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3 HETNAM 2 23C -dihydro-1H-isoindole-5-carboxylic acid FORMUL 23C C22 H15 N1 O6 RESIDUE 23D 51 CONECT CAS 3 CAQ CAM HAS CONECT CAQ 3 CAS CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAS CAN N6 CONECT N6 3 CAM C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAZ C4 CONECT CAZ 4 N9 CBA HAZ1 HAZ2 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAG HN2 CONECT CAG 4 N2 CAF CAA HAG CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAA HAC1 HAC2 CONECT CAA 4 CAG CAC NAB HAA CONECT NAB 3 CAA HAB1 HAB2 CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HN2 1 N2 CONECT HAG 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAA 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET 23D 51 HETNAM 23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET HETNAM 2 23D HYL-9H-PURINE-2,6-DIAMINE FORMUL 23D C19 H24 Cl1 N7 RESIDUE 23E 85 CONECT N1 3 C2 C21 HN1 CONECT C2 4 N1 C3 C16 C17 CONECT C3 3 C2 N4 O6 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C7 C11 CONECT O6 1 C3 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 O20 CONECT O15 1 C14 CONECT C16 4 C2 C18 H16 H16A CONECT C17 4 C2 C19 H17 H17A CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C17 C18 H19 H19A CONECT O20 2 C14 HO20 CONECT C21 3 N1 C22 O38 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C28 H24 CONECT C25 3 C22 C27 H25 CONECT N26 3 C27 C30 C44 CONECT C27 3 C25 N26 C28 CONECT C28 3 C24 C27 C29 CONECT C29 3 C28 C30 C31 CONECT C30 3 N26 C29 C32 CONECT C31 4 C29 C33 C37 H31 CONECT C32 3 C30 C39 C43 CONECT C33 4 C31 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C31 C36 H37 H37A CONECT O38 1 C21 CONECT C39 3 C32 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C32 C42 N45 CONECT C44 4 N26 C46 H44 H44A CONECT N45 3 C43 C46 HN45 CONECT C46 3 C44 N45 O47 CONECT O47 1 C46 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HN45 1 N45 END HET 23E 85 HETNAM 23E (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-in HETNAM 2 23E dolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cycl HETNAM 3 23E opentyl)carbonyl]amino}phenyl)prop-2-enoic acid FORMUL 23E C38 H38 N4 O5 RESIDUE 23F 21 CONECT N 3 CA H H2 CONECT CA 3 N C CB CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HO 1 OXT CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 23F 21 HETSYN 23F DEHYDROPHENYLALANINE HETNAM 23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID FORMUL 23F C9 H9 N1 O2 RESIDUE 23G 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PC 4 O2' O3' OC1 OC2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 PC C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 PC C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OC1 2 PC H11 CONECT OC2 1 PC CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP3 2 P HOP3 xxCONECT H11 1 OC1 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 23G 40 HETNAM 23G GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL 23G C10 H13 N5 O10 P2 RESIDUE 23H 71 CONECT O1 1 C1 CONECT C1 3 O1 N1 C4 CONECT N1 3 C1 C2 C11 CONECT C2 4 N1 C3 C19 H1 CONECT C3 3 C2 O2 N2 CONECT O2 1 C3 CONECT N2 3 C3 C24 H2 CONECT C24 4 N2 C25 C27 C26 CONECT C25 4 C24 H3 H4 H5 CONECT C27 4 C24 C28 H6 H7 CONECT C28 4 C27 H8 H9 H10 CONECT C26 4 C24 H11 H12 H13 CONECT C19 3 C2 C20 N7 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 N7 H16 CONECT N7 3 C19 C22 C23 CONECT C23 4 N7 H17 H18 H19 CONECT C11 3 N1 C12 C16 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C16 3 C11 C15 H22 CONECT C15 3 C16 C14 H23 CONECT C14 3 C13 C15 N6 CONECT N6 3 C14 C17 H24 CONECT C17 3 N6 C18 O3 CONECT C18 4 C17 H25 H26 H27 CONECT O3 1 C17 CONECT C4 4 C1 N3 H28 H29 CONECT N3 3 C4 N4 C5 CONECT N4 2 N3 N5 CONECT N5 2 N4 C10 CONECT C10 3 N5 C5 C9 CONECT C5 3 N3 C10 C6 CONECT C9 3 C10 C8 H30 CONECT C8 3 C9 C7 H31 CONECT C7 3 C8 C6 H32 CONECT C6 3 C5 C7 H33 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 N6 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 C9 CONECT H31 1 C8 CONECT H32 1 C7 CONECT H33 1 C6 END HET 23H 71 HETNAM 23H N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[( HETNAM 2 23H 1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol HETNAM 3 23H -2-yl)-2-oxoethyl]acetamide FORMUL 23H C28 H33 N7 O3 RESIDUE 23I 104 CONECT O4 1 C45 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C20 4 S2 H201 H202 H203 CONECT C21 3 N21 O21 C23 CONECT C22 3 C27 O22 N3 CONECT C24 3 C23 C25 H24 CONECT C27 3 C22 C26 C28 CONECT C30 3 C38 O32 N4 CONECT C31 4 C32 C33 N3 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C17 4 C16 C18 N21 H17 CONECT C18 4 C17 H181 H182 H183 CONECT N21 3 C21 C17 HN21 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 N22 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 H291 H292 H293 CONECT S2 4 C20 N22 O23 O24 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 C22 CONECT N3 3 C22 C31 HN3 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C30 C37 C39 H38 CONECT C39 4 C38 H391 H392 H393 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 O4 C41 N5 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C53 C52 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C52 4 C51 H521 H522 H523 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N3 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 23I 104 HETNAM 23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROP HETNAM 2 23I YLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOP HETNAM 3 23I ENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENY HETNAM 4 23I LETHYL]ISOPHTHALAMIDE FORMUL 23I C36 H55 N5 O7 S1 RESIDUE 23M 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 23M 34 HETNAM 23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL 23M C16 H15 N3 RESIDUE 23N 26 CONECT CAH 3 CAF CAM HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAG CAM HAI CONECT CAM 3 CAH CAI CAJ CONECT CAJ 4 CAM CAN HAJ1 HAJ2 CONECT CAN 4 CAJ CAL CAK HAN CONECT CAL 3 CAN OAD OAA CONECT OAD 1 CAL CONECT OAA 2 CAL HOAA CONECT CAK 4 CAN NAO HAK1 HAK2 CONECT NAO 3 CAK OAC OAB CONECT OAC 1 NAO CONECT OAB 1 NAO CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAN 1 CAN CONECT HOAA 1 OAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK END HET 23N 26 HETNAM 23N (2R)-2-benzyl-3-nitropropanoic acid FORMUL 23N C10 H11 N1 O4 RESIDUE 23P 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA NG H5 H6 CONECT NG 3 CB CD H7 CONECT CD 3 NG CE OE CONECT CE 4 CD CZ H8 H9 CONECT CZ 4 CE H10 H11 H12 CONECT C 3 CA O O1 CONECT O 1 C CONECT OE 1 CD CONECT O1 2 C H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 NG CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 CZ CONECT H11 1 CZ CONECT H12 1 CZ CONECT H13 1 O1 END HET 23P 23 HETNAM 23P 3-(propanoylamino)-L-alanine FORMUL 23P C6 H12 N2 O3 RESIDUE 23Q 54 CONECT N1 3 C6 C2 C14 CONECT C4 4 C6 C8 C10 H4 CONECT C5 4 C8 C2 H5 H5A CONECT C6 4 N1 C4 H6 H6A CONECT C7 3 C3 C16 C12 CONECT C8 4 C4 C5 N17 H8 CONECT C10 3 C4 C15 C22 CONECT C13 3 C12 O20 C11 CONECT C15 3 C10 C18 H15 CONECT C22 3 C10 C23 H22 CONECT C24 4 F21 C18 H24 H24A CONECT C26 4 O20 H26 H26A H26B CONECT F21 1 C24 CONECT C18 3 C15 C24 C25 CONECT C25 3 C18 C23 H25 CONECT C23 3 C22 C25 H23 CONECT N17 3 C8 HN17 HN1A CONECT C2 4 N1 C5 C3 H2 CONECT C3 3 C7 C2 C9 CONECT C9 3 C3 C11 H9 CONECT C16 4 C7 C14 H16 H16A CONECT C14 4 N1 C16 H14 H14A CONECT C12 3 C7 C13 H12 CONECT O20 2 C13 C26 CONECT C11 3 C13 C9 O19 CONECT O19 2 C11 C27 CONECT C27 4 O19 H27 H27A H27B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 23Q 54 HETNAM 23Q (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy- HETNAM 2 23Q 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-a HETNAM 3 23Q mine FORMUL 23Q C22 H27 F1 N2 O2 RESIDUE 23R 79 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 C29 C1 H2 CONECT C29 4 C2 H29 H29A H29B CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C10 3 C1 C19 C5 CONECT C19 3 C10 H19 H19A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H18 H18A H18B CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C22 C21 O20 CONECT C22 4 C20 C23 H22 H22A CONECT C21 4 C20 H21 H21A H21B CONECT O20 2 C20 C24 CONECT C24 4 O20 C23 H24 H24A CONECT C23 4 C22 C24 C25 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C28 C27 O26 CONECT C28 4 C26 H28 H28A H28B CONECT C27 4 C26 H27 H27A H27B CONECT O26 2 C26 HO26 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO26 1 O26 END HET 23R 79 HETNAM 23R (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-met HETNAM 2 23R hylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-t HETNAM 3 23R riene-1,3-diol FORMUL 23R C29 H46 O4 RESIDUE 23S 24 CONECT CD2 3 CE2 CG CZ3 CONECT CE2 3 CD2 NE1 SEL CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT SEL 2 CE2 CZ2 CONECT CZ2 3 SEL CZ3 HZ2 CONECT CZ3 3 CD2 CZ2 HZ3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 23S 24 HETNAM 23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI HETNAM 2 23S C ACID FORMUL 23S C9 H10 N2 O2 Se1 RESIDUE 23T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G xxCONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' xxCONECT HO2B 1 O2B xxCONECT HO1G 1 O1G xxCONECT HO3G 1 O3G END HET 23T 45 HETNAM 23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL 23T C10 H17 N2 O13 P3 RESIDUE 23U 61 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C23 C27 CONECT C8 4 C1 C7 C9 H8 CONECT C9 4 C8 N2 C10 H9 CONECT N2 3 C9 HN2 HN2A CONECT C10 3 C9 O32 N1 CONECT O32 1 C10 CONECT N1 3 C10 C11 C14 CONECT C11 4 N1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 N23 O22 CONECT N23 3 C15 C16 HN23 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C17 C21 H22 CONECT CL1 1 C21 CONECT O22 1 C15 CONECT C23 3 C7 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C7 C26 H27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 23U 61 HETNAM 23U beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolina HETNAM 2 23U mide FORMUL 23U C27 H28 Cl1 N3 O2 RESIDUE 23V 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O6 H3 CONECT N3 2 N2 C8 CONECT O3 2 C6 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O3 C5 H6 H6A CONECT O6 2 C3 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 23V 42 HETSYN 23V 3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 23V carbazone HETNAM 23V N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 23V nothioyl)-beta-D-glucopyranosylamine FORMUL 23V C14 H18 Cl1 N3 O5 S1 RESIDUE 23X 83 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET 23X 83 HETNAM 23X N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony HETNAM 2 23X l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2- HETNAM 3 23X yl]-L-isoleucinamide FORMUL 23X C30 H42 N4 O5 S2 RESIDUE 23Y 77 CONECT CG1 3 CG9 OG2 CG5 CONECT CG9 3 CG1 CG8 HCG9 CONECT CG8 3 CG9 CG7 OF1 CONECT OG2 2 CG1 CG3 CONECT CG3 4 OG2 CG4 CB6 HCG3 CONECT CG5 3 CG1 CG6 CG4 CONECT CG6 3 CG5 CG7 CD1 CONECT CG7 3 CG8 CG6 HCG7 CONECT CG4 4 CG3 CG5 CC6 HCG4 CONECT CB1 3 CB2 CB6 HCB1 CONECT CB2 3 CB1 CB3 HCB2 CONECT CB3 3 CB2 OB3 CB4 CONECT OB3 2 CB3 HOB3 CONECT CB4 3 CB3 CB5 HCB4 CONECT CB5 3 CB4 CB6 HCB5 CONECT CB6 3 CG3 CB1 CB5 CONECT CC1 3 CC2 CC6 HCC1 CONECT CC2 3 CC1 OC2 CC3 CONECT OC2 2 CC2 HOC2 CONECT CC3 3 CC2 CC4 HCC3 CONECT CC4 3 CC3 OC4 CC5 CONECT OC4 2 CC4 HOC4 CONECT CC5 3 CC4 CC6 HCC5 CONECT CC6 3 CG4 CC1 CC5 CONECT CD1 3 CG6 CD2 HCD1 CONECT CD2 3 CD1 CE5 HCD2 CONECT CE1 3 CE2 CE6 HCE1 CONECT CE2 3 CE1 OE2 CE3 CONECT OE2 2 CE2 HOE2 CONECT CE3 3 CE2 CE4 HCE3 CONECT CE4 3 CE3 CE5 HCE4 CONECT CE5 3 CD2 CE4 CE6 CONECT CE6 3 CE1 CE5 HCE6 CONECT CF5 4 OF CF4 CF6 HCF5 CONECT OF 2 CF5 CF1 CONECT CF1 4 OF OF1 CF2 HCF1 CONECT OF1 2 CG8 CF1 CONECT CF2 4 CF1 OF2 CF3 HCF2 CONECT OF2 2 CF2 HOF2 CONECT CF3 4 CF2 OF3 CF4 HCF3 CONECT OF3 2 CF3 HOF3 CONECT CF4 4 CF5 CF3 OF4 HCF4 CONECT OF4 2 CF4 HOF4 CONECT CF6 4 CF5 OF6 HF61 HF62 CONECT OF6 2 CF6 HCF6 CONECT HCG9 1 CG9 CONECT HCG3 1 CG3 CONECT HCG7 1 CG7 CONECT HCG4 1 CG4 CONECT HCB1 1 CB1 CONECT HCB2 1 CB2 CONECT HOB3 1 OB3 CONECT HCB4 1 CB4 CONECT HCB5 1 CB5 CONECT HCC1 1 CC1 CONECT HOC2 1 OC2 CONECT HCC3 1 CC3 CONECT HOC4 1 OC4 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HOE2 1 OE2 CONECT HCE3 1 CE3 CONECT HCE4 1 CE4 CONECT HCE6 1 CE6 CONECT HCF5 1 CF5 CONECT HCF1 1 CF1 CONECT HCF2 1 CF2 CONECT HOF2 1 OF2 CONECT HCF3 1 CF3 CONECT HOF3 1 OF3 CONECT HCF4 1 CF4 CONECT HOF4 1 OF4 CONECT HF61 1 CF6 CONECT HF62 1 CF6 CONECT HCF6 1 OF6 END HET 23Y 77 HETSYN 23Y POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE HETNAM 23Y (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[ HETNAM 2 23Y (E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofura HETNAM 3 23Y n-6-yl beta-D-glucopyranoside FORMUL 23Y C34 H32 O11 RESIDUE 23Z 85 CONECT C1 3 O2 N3 C43 CONECT O2 1 C1 CONECT N3 3 C1 C4 C8 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 N11 CONECT C7 3 C6 C8 C9 CONECT C8 4 N3 C7 H8 H8A CONECT C9 3 C7 N10 C23 CONECT N10 2 C9 N11 CONECT N11 3 C6 N10 C12 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 4 C13 N16 H15 H15A CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 4 C19 O42 C44 C45 CONECT C23 3 C9 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 C28 S29 CONECT C28 3 C23 C27 H28 CONECT S29 2 C27 C30 CONECT C30 4 S29 C31 H30 H30A CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 C37 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 N33 C36 H37 CONECT C38 4 C26 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT O42 2 C22 HO42 CONECT C43 4 C1 H43 H43A H43B CONECT C44 4 C22 H44 H44A H44B CONECT C45 4 C22 H45 H45A H45B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET 23Z 85 HETSYN 23Z Thioether Acetamide P3 inhibitor HETNAM 23Z (2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]s HETNAM 2 23Z ulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro- HETNAM 3 23Z 1H-pyrazolo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-methy HETNAM 4 23Z lethyl)piperidin-1-yl]propan-2-ol FORMUL 23Z C32 H40 F3 N5 O4 S1 RESIDUE 240 62 CONECT OAD 2 CAY HOAD CONECT CAY 3 OAD OAF CBJ CONECT OAF 1 CAY CONECT CBJ 4 CAY CAC OAW HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT OAW 2 CBJ CBF CONECT CBF 3 OAW CAO CBE CONECT CAO 3 CBF CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAN HAJ CONECT CAN 3 CAJ CBE HAN CONECT CBE 3 CBF CAN CAU CONECT CAU 4 CBE CBG HAU1 HAU2 CONECT CBG 3 CAU CBA CBH CONECT CBA 3 CBG CAB NBK CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CBH 3 CBG CAT CBI CONECT CAT 3 CBH CBC HAT CONECT CBC 3 CAT OAX CAR CONECT OAX 2 CBC CBL CONECT CBL 4 OAX FAG FAI FAH CONECT FAG 1 CBL CONECT FAI 1 CBL CONECT FAH 1 CBL CONECT CAR 3 CBC CAS HAR CONECT CAS 3 CAR CBI HAS CONECT CBI 3 CBH CAS NBK CONECT NBK 3 CBA CBI CAZ CONECT CAZ 3 NBK OAE CBD CONECT OAE 1 CAZ CONECT CBD 3 CAZ CAQ CAP CONECT CAQ 3 CBD CAM HAQ CONECT CAM 3 CAQ CBB HAM CONECT CAP 3 CBD CAL HAP CONECT CAL 3 CAP CBB HAL CONECT CBB 3 CAM CAL OAV CONECT OAV 2 CBB CAA CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT HOAD 1 OAD CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 240 62 HETSYN 240 MRL20 HETNAM 240 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 240 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 240 C28 H24 F3 N1 O6 RESIDUE 241 62 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT OAV 2 CAA CBC CONECT CBC 3 OAV CAM CAN CONECT CAM 3 CBC CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CAN 3 CBC CAP HAN CONECT CAP 3 CAN CBF HAP CONECT CBF 3 CAO CAP CAZ CONECT CAZ 3 CBF OAE NBK CONECT OAE 1 CAZ CONECT NBK 3 CAZ CBB CBI CONECT CBB 3 NBK CAB CBG CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CBI 3 NBK CAR CBH CONECT CAR 3 CBI CAQ HAR CONECT CAQ 3 CAR CBE HAQ CONECT CBE 3 CAQ OAX CAT CONECT OAX 2 CBE CBL CONECT CBL 4 OAX FAI FAG FAH CONECT FAI 1 CBL CONECT FAG 1 CBL CONECT FAH 1 CBL CONECT CAT 3 CBE CBH HAT CONECT CBH 3 CBI CAT CBG CONECT CBG 3 CBB CBH CAU CONECT CAU 4 CBG CBA HAU1 HAU2 CONECT CBA 3 CAU CAS CAK CONECT CAS 3 CBA CBD HAS CONECT CAK 3 CBA CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CBD HAL CONECT CBD 3 CAS CAL OAW CONECT OAW 2 CBD CBJ CONECT CBJ 4 OAW CAC CAY HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT CAY 3 CBJ OAD OAF CONECT OAD 2 CAY HOAD CONECT OAF 1 CAY CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS 1 CAS CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAD 1 OAD END HET 241 62 HETSYN 241 MRL24 HETNAM 241 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 241 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 241 C28 H24 F3 N1 O6 RESIDUE 242 48 CONECT C4 3 C2 N3 H4 CONECT C2 3 C4 C3 C8 CONECT C3 3 C2 N2 C11 CONECT N2 2 C3 C1 CONECT C1 3 N2 N3 N15 CONECT N3 2 C4 C1 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT N15 3 C1 H151 H152 CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C25 CONECT C25 4 C21 H251 H252 H253 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 HN31 CONECT C32 3 N31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C5 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C5 4 C34 F3 F1 F2 CONECT F3 1 C5 CONECT F1 1 C5 CONECT F2 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 242 48 HETSYN 242 AMINOQUINAZOLINE 1 HETNAM 242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH HETNAM 2 242 YL)PHENYL]BENZAMIDE FORMUL 242 C23 H17 F3 N4 O1 RESIDUE 243 53 CONECT OAS 2 CAA HOAS CONECT CAA 3 OAS OAT CAB CONECT OAT 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL OAU CAN HAM CONECT OAU 2 CAM HOAU CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ HAR HARA HARB CONECT HOAS 1 OAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HOAU 1 OAU CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR END HET 243 53 HETNAM 243 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid FORMUL 243 C18 H32 O3 RESIDUE 244 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O12 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C18 CONECT C11 3 C4 C10 H11 CONECT O12 2 C6 H12 CONECT C13 4 C2 C14 H131 H132 CONECT C14 2 C13 N17 CONECT N17 1 C14 CONECT C18 3 C10 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O28 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O28 2 C21 H28 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 O28 END HET 244 31 HETNAM 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON HETNAM 2 244 ITRILE FORMUL 244 C16 H11 N1 O3 RESIDUE 245 27 CONECT CL7 1 C7 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 CL7 N6 C8 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 245 27 HETNAM 245 1-(2-chloropyridin-4-yl)-3-phenylurea FORMUL 245 C12 H10 Cl1 N3 O1 RESIDUE 246 30 CONECT CL5 1 C5 CONECT C1 3 O1 N2 N3 CONECT O1 1 C1 CONECT N2 3 C1 C9 HN2 CONECT C3 3 N3 C4 C8 CONECT N3 3 C1 C3 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 CL5 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 N2 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 246 30 HETNAM 246 1-benzyl-3-(2-chloropyridin-4-yl)urea FORMUL 246 C13 H12 Cl1 N3 O1 RESIDUE 247 24 CONECT CAB 3 CAD CAA HAB CONECT CAD 3 CAB CAE HAD CONECT CAE 3 CAD OAK CAF CONECT OAK 2 CAE HOAK CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAA HAC CONECT CAA 3 CAB CAC CAG CONECT CAG 4 CAA NAJ CAH HAG CONECT NAJ 3 CAG HAJ1 HAJ2 CONECT CAH 4 CAG CAI F1 F2 CONECT CAI 3 CAH OAM OAL CONECT OAM 1 CAI CONECT OAL 2 CAI HOAL CONECT F1 1 CAH CONECT F2 1 CAH CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ CONECT HOAL 1 OAL END HET 247 24 HETNAM 247 (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic HETNAM 2 247 acid FORMUL 247 C9 H9 F2 N1 O3 RESIDUE 24A 61 CONECT C0A 4 C1A H0A1 H0A2 H0A3 CONECT C1A 4 C0A N9A H1A1 H1A2 CONECT N9A 3 C1A C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A CS4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A CR1 H6A CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 OA2 CAB CONECT OA1 2 PA HA1 CONECT OA2 1 PA CONECT CAB 4 PA PB HAB1 HAB2 CONECT PB 4 CAB OB1 OB2 OB3 CONECT OB1 2 PB HB1 CONECT OB2 2 PB HB2 CONECT OB3 1 PB CONECT NS1 3 CS1 HS11 HS12 CONECT CS1 4 NS1 CS2 CS6 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 C2A CS3 CS5 HS4 CONECT CS5 4 CS4 CS6 HS51 HS52 CONECT CS6 4 CS1 CS5 HS61 HS62 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 xxCONECT HA1 1 OA1 CONECT HAB1 1 CAB CONECT HAB2 1 CAB xxCONECT HB1 1 OB1 xxCONECT HB2 1 OB2 CONECT HS11 1 NS1 CONECT HS12 1 NS1 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS4 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS61 1 CS6 CONECT HS62 1 CS6 END HET 24A 61 HETNAM 24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN HETNAM 2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID FORMUL 24A C20 H28 N6 O5 P2 RESIDUE 24B 16 CONECT F2 1 C2 CONECT F4 1 C4 CONECT O1 2 C7 HO1 CONECT C1 3 C2 C6 C7 CONECT C2 3 F2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 F4 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 C1 H71 H72 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET 24B 16 HETSYN 24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY HETSYN 2 24B L)BENZENE HETNAM 24B (2,4-DIFLUOROPHENYL)METHANOL FORMUL 24B C7 H6 F2 O1 RESIDUE 24D 43 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C25 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT O16 2 C13 C17 CONECT C17 3 O16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT C23 3 C5 CL24 C25 CONECT CL24 1 C23 CONECT C25 3 C2 C23 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 END HET 24D 43 HETSYN 24D 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4- HETSYN 2 24D dichloro-benzylamide HETNAM 24D N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine- HETNAM 2 24D 1-carboxamide FORMUL 24D C17 H18 Cl2 N4 O2 RESIDUE 24F 64 CONECT C01 3 C02 C06 O07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT O07 2 C01 C08 CONECT C08 4 O07 C28 H08 H08A CONECT C09 3 C04 C10 S13 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 S14 CONECT S13 2 C09 C12 CONECT S14 4 C12 N15 O16 O17 CONECT N15 3 S14 C18 HN15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 4 N15 C19 C22 H18 CONECT C19 3 C18 OM0 O21 CONECT OM0 2 C19 HOM0 CONECT O21 1 C19 CONECT C22 4 C18 C23 C27 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C22 C26 H27 H27A CONECT C28 4 C08 H28 H28A H28B CONECT C29 3 N25 O30 O31 CONECT O30 2 C29 C32 CONECT O31 1 C29 CONECT C32 4 O30 C33 C34 H32 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C32 H34 H34A H34B CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT HOM0 1 OM0 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 24F 64 HETNAM 24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino) HETNAM 2 24F {1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic ac HETNAM 3 24F id FORMUL 24F C23 H30 N2 O7 S2 RESIDUE 24G 103 CONECT C36 3 C37 C35 H1 CONECT C37 3 C36 N32 H2 CONECT C35 3 C36 N34 O39 CONECT C33 3 N34 N32 O38 CONECT C13 3 C14 O15 O10 CONECT C3 4 C2 C4 N11 H3 CONECT C2 4 C3 C1 O10 H4 CONECT C1 4 C2 C6 O9 H5 CONECT C26 4 C27 C25 O30 H6 CONECT C27 4 C26 C28 O31 H7 CONECT C25 4 C26 C24 O29 H8 CONECT C6 4 C1 C7 O5 H9 CONECT C28 4 C27 N32 O29 H10 CONECT C4 4 C3 O5 O12 H11 CONECT C52 4 C51 H12 H13 H14 CONECT C14 4 C13 C40 H15 H16 CONECT C24 4 C25 O23 H17 H18 CONECT C7 4 C6 O8 H19 H20 CONECT C51 4 C52 C50 H21 H22 CONECT C50 4 C51 C49 H23 H24 CONECT C49 4 C50 C48 H25 H26 CONECT C48 4 C49 C47 H27 H28 CONECT C47 4 C48 C46 H29 H30 CONECT C46 4 C47 C45 H31 H32 CONECT C45 4 C46 C44 H33 H34 CONECT C44 4 C45 C43 H35 H36 CONECT C43 4 C44 C42 H37 H38 CONECT C42 4 C43 C40 H39 H40 CONECT C40 4 C14 C42 O41 H41 CONECT N34 3 C35 C33 H42 CONECT N32 3 C37 C33 C28 CONECT N11 3 C3 H43 H44 CONECT O39 1 C35 CONECT O38 1 C33 CONECT O15 1 C13 CONECT O18 2 P16 H46 CONECT O21 2 P20 H47 CONECT O29 2 C25 C28 CONECT O5 2 C6 C4 CONECT O9 2 C1 H48 CONECT O30 2 C26 H49 CONECT O31 2 C27 H50 CONECT O8 2 C7 H51 CONECT O41 2 C40 H52 CONECT O17 1 P16 CONECT O22 1 P20 CONECT O10 2 C13 C2 CONECT O12 2 C4 P16 CONECT O23 2 C24 P20 CONECT O19 2 P16 P20 CONECT P16 4 O18 O17 O12 O19 CONECT P20 4 O21 O22 O23 O19 CONECT H1 1 C36 CONECT H2 1 C37 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C26 CONECT H7 1 C27 CONECT H8 1 C25 CONECT H9 1 C6 CONECT H10 1 C28 CONECT H11 1 C4 CONECT H12 1 C52 CONECT H13 1 C52 CONECT H14 1 C52 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C51 CONECT H22 1 C51 CONECT H23 1 C50 CONECT H24 1 C50 CONECT H25 1 C49 CONECT H26 1 C49 CONECT H27 1 C48 CONECT H28 1 C48 CONECT H29 1 C47 CONECT H30 1 C47 CONECT H31 1 C46 CONECT H32 1 C46 CONECT H33 1 C45 CONECT H34 1 C45 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C43 CONECT H38 1 C43 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C40 CONECT H42 1 N34 CONECT H43 1 N11 CONECT H44 1 N11 xxCONECT H46 1 O18 xxCONECT H47 1 O21 CONECT H48 1 O9 CONECT H49 1 O30 CONECT H50 1 O31 CONECT H51 1 O8 CONECT H52 1 O41 END HET 24G 103 HETSYN 24G (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)- HETSYN 2 24G 5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydro HETSYN 3 24G xytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy} HETSYN 4 24G (hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tet HETSYN 5 24G rahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate HETNAM 24G uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-gluco HETNAM 2 24G samine FORMUL 24G C29 H51 N3 O18 P2 RESIDUE 24H 35 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT C8 3 N7 N9 H8 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 CAJ CONECT CAJ 4 N9 CAS HAJ HAJA CONECT CAS 4 CAJ CAH OAN HAS CONECT CAH 4 CAS OAD HAH HAHA CONECT OAD 2 CAH HOAD CONECT OAN 2 CAS CAI CONECT CAI 4 OAN PAU HAI HAIA CONECT PAU 4 CAI OAE OAF OAC CONECT OAE 1 PAU CONECT OAF 2 PAU HOAF CONECT OAC 2 PAU HOAC CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAS 1 CAS CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAIA 1 CAI xxCONECT HOAF 1 OAF xxCONECT HOAC 1 OAC END HET 24H 35 HETNAM 24H {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(h HETNAM 2 24H ydroxymethyl)ethoxy]methyl}phosphonic acid FORMUL 24H C9 H14 N5 O6 P1 RESIDUE 24I 37 CONECT O5 1 C14 CONECT C14 3 O5 O6 C13 CONECT O6 2 C14 H6 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C10 H121 H122 CONECT C10 4 C12 C9 C7 H10 CONECT C9 3 C10 O4 O3 CONECT O4 2 C9 H4 CONECT O3 1 C9 CONECT C7 4 C10 P1 H7C1 H7C2 CONECT P1 4 C7 O1 O2 C6 CONECT O1 1 P1 CONECT O2 2 P1 H20 CONECT C6 4 P1 C8 H6C1 H6C2 CONECT C8 3 C6 C5 C4 CONECT C5 3 C8 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C4 3 C8 C2 HA CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 I CONECT I 1 C1 CONECT H6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 xxCONECT H20 1 O2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H2 1 C2 END HET 24I 37 HETNAM 24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE HETNAM 2 24I DIOIC ACID FORMUL 24I C13 H16 I1 O6 P1 RESIDUE 24K 52 CONECT C01 4 C02 H013 H012 H011 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C03 N05 H042 H041 CONECT N05 3 C04 C06 H051 CONECT C06 3 N05 N07 N19 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H081 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 N11 N19 CONECT N11 3 C10 C12 H111 CONECT C12 4 N11 C13 C18 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 O16 C17 H151 CONECT O16 2 C15 H161 CONECT C17 4 C15 C18 H172 H171 CONECT C18 4 C12 C17 H181 H182 CONECT N19 2 C06 C10 CONECT C20 3 C09 C21 N25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 N25 H241 CONECT N25 2 C20 C24 CONECT H013 1 C01 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 N05 CONECT H081 1 C08 CONECT H111 1 N11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 O16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET 24K 52 HETNAM 24K trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl HETNAM 2 24K ]amino}cyclohexanol FORMUL 24K C19 H27 N5 O1 RESIDUE 24L 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 O18 CONECT C6 4 C5 C7 C12 C17 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O19 CONECT O10 2 C7 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O21 CONECT C16 3 C11 C15 C23 CONECT C17 4 C6 H17 H17A H17B CONECT O18 1 C5 CONECT O19 2 C9 HO19 CONECT O20 2 C13 HO20 CONECT O21 2 C15 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 3 C16 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C36 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C37 CONECT C32 3 C27 C31 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C28 C35 H36 CONECT C37 4 C31 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 3 C39 O41 O42 CONECT O41 2 C40 H41 CONECT O42 1 C40 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H8 1 C8 CONECT H41 1 O41 END HET 24L 71 HETNAM 24L 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-meth HETNAM 2 24L yl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}am HETNAM 3 24L ino)methyl]naphthalen-2-yl}butanoic acid FORMUL 24L C32 H29 N1 O9 RESIDUE 24M 39 CONECT N1 3 C3 HN1 H2 CONECT C3 4 N1 C5 C36 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C11 C19 H9 CONECT C11 4 C9 C13 C22 H11 CONECT C13 4 C11 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C9 C16 H191 H192 CONECT C22 3 C11 O23 OXT CONECT O23 1 C22 CONECT C36 4 C3 C39 H361 H362 CONECT C39 4 C36 C41 C45 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C45 4 C39 H451 H452 H453 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2 1 N1 CONECT OXT 2 C22 HXT CONECT HXT 1 OXT END HET 24M 39 HETNAM 24M (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyc HETNAM 2 24M lopentanecarboxylic acid FORMUL 24M C12 H23 N1 O3 RESIDUE 24O 38 CONECT N 3 C41 H39 H2 CONECT C41 4 N C43 C92 H41 CONECT C43 4 C41 O45 C47 H43 CONECT O45 2 C43 H45 CONECT C47 4 C43 C49 C55 H47 CONECT C49 4 C47 C51 C59 H49 CONECT C51 4 C49 C54 H511 H512 CONECT C54 3 C51 C55 O58 CONECT C55 4 C47 C54 H551 H552 CONECT O58 1 C54 CONECT C59 3 C49 O60 OXT CONECT O60 1 C59 CONECT C92 4 C41 C95 H921 H922 CONECT C95 4 C92 C97 C98 H95 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT H39 1 N CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 O45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H2 1 N CONECT OXT 2 C59 HXT CONECT HXT 1 OXT END HET 24O 38 HETNAM 24O (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4- HETNAM 2 24O oxocyclopentanecarboxylic acid FORMUL 24O C12 H21 N1 O4 RESIDUE 24P 41 CONECT CAB 3 CAA CAC HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAB CAD CAG CONECT CAG 4 CAC CAH HAG HAGA CONECT CAH 3 CAG CAM CAI CONECT CAM 3 CAH CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAL CAJ OAN CONECT OAN 2 CAK CAO CONECT CAO 4 OAN CAP HAO HAOA CONECT CAP 4 CAO CAQ NAT HAP CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR NAT HAS HASA CONECT NAT 3 CAP CAS HNAT CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT END HET 24P 41 HETNAM 24P (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine FORMUL 24P C18 H21 N1 O1 RESIDUE 24S 44 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT NAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT NAX 3 CAS OAY OAZ CONECT OAY 1 NAX CONECT OAZ 1 NAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW END HET 24S 44 HETSYN 24S 2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 24S arbazone HETNAM 24S N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbon HETNAM 2 24S othioyl)-beta-D-glucopyranosylamine FORMUL 24S C14 H18 N4 O7 S1 RESIDUE 24T 13 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CM CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT CM 4 C4 HM1 HM2 HM3 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 24T 13 HETNAM 24T 2-AMINO-4-METHYLTHIAZOLE FORMUL 24T C4 H6 N2 S1 RESIDUE 24U 47 CONECT C17 4 C33 H17 H17A H17B CONECT C33 4 C17 C15 H33 H33A CONECT C15 4 C33 C14 H15 H15A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N47 N46 CONECT N47 2 C21 HN47 CONECT N46 3 C21 HN46 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN47 1 N47 CONECT HN46 1 N46 CONECT HN4A 1 N46 CONECT H29 1 C29 CONECT H30 1 C30 END HET 24U 47 HETNAM 24U 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide FORMUL 24U C17 H24 N4 O2 RESIDUE 24X 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N2 CONECT C7 4 N2 C24 H71 H72 CONECT N2 3 C6 C7 HN2 CONECT C8 3 C17 C29 C27 CONECT C17 3 C8 C21 H17 CONECT C21 3 C17 C23 H21 CONECT C23 3 C21 C26 C10 CONECT C26 3 C23 C29 H26 CONECT C29 3 C8 C26 C9 CONECT C9 3 C29 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 HO1 CONECT C10 3 C23 N3 O4 CONECT N3 3 C10 C11 HN3 CONECT O4 1 C10 CONECT C11 4 N3 C18 H111 H112 CONECT C18 4 C11 C12 C13 H18 CONECT C12 4 C18 H121 H122 H123 CONECT C13 4 C18 H131 H132 H133 CONECT C14 3 C3 N4 N5 CONECT N4 3 C14 HN41 HN42 CONECT N5 2 C14 HN5 CONECT C15 3 C19 C30 H15 CONECT C19 3 C15 C22 C20 CONECT C22 3 C19 C24 H22 CONECT C24 3 C7 C22 C27 CONECT C27 3 C8 C24 C30 CONECT C30 3 C15 C27 H30 CONECT C16 3 C20 H161 H162 CONECT C20 3 C19 C16 H20 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H30 1 C30 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 24X 64 HETNAM 24X 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUT HETNAM 2 24X YLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID FORMUL 24X C27 H29 N5 O3 RESIDUE 24Y 40 CONECT CL 1 C9 CONECT C9 3 CL C8 C10 CONECT C8 3 C9 C7 H1 CONECT C10 3 C9 O N2 CONECT O 1 C10 CONECT N2 3 C10 C11 H15 CONECT C11 3 N2 C7 H2 CONECT C7 3 C8 C11 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C12 CONECT C12 3 N3 C13 N4 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C17 C15 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C13 C15 H8 CONECT N4 2 C12 N1 CONECT N1 3 C6 N4 C5 CONECT C5 3 N1 C1 N CONECT C1 3 C5 C C2 CONECT C 4 C1 H9 H10 H11 CONECT N 2 C5 C4 CONECT C4 3 N C3 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C1 C3 H14 CONECT H1 1 C8 CONECT H2 1 C11 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C4 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 N2 END HET 24Y 40 HETNAM 24Y 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4- HETNAM 2 24Y triazol-5-yl]pyridin-2(1H)-one FORMUL 24Y C19 H14 Cl1 N5 O1 RESIDUE 24Z 46 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O26 O27 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O23 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 C22 H121 H221 CONECT C22 3 C21 O24 O25 CONECT O23 1 C12 CONECT O24 2 C22 H19 CONECT O25 1 C22 CONECT O26 1 N05 CONECT O27 1 N05 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H19 1 O24 END HET 24Z 46 HETNAM 24Z 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]ph HETNAM 2 24Z enyl}amino)butanoic acid FORMUL 24Z C17 H19 N5 O5 RESIDUE 250 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 O3 C1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 HO4 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C6 H71 H72 CONECT C6 4 C7 N2 H61 H62 CONECT N2 3 C6 C5 C8 CONECT C5 4 N2 C4 H51 H52 CONECT C4 4 N1 C5 H41 H42 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 HO5 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO5 1 O5 END HET 250 37 HETNAM 250 (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop HETNAM 2 250 ane-1-sulfonic acid FORMUL 250 C9 H20 N2 O5 S1 RESIDUE 251 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 N16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C17 CONECT N16 3 C12 C15 C28 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C28 4 N16 C29 H281 H282 CONECT C29 3 C28 N32 O33 CONECT N32 3 C29 C34 HN32 CONECT O33 1 C29 CONECT C34 3 N32 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 H361 H362 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN32 1 N32 CONECT HN35 1 N35 CONECT H361 1 N36 CONECT H362 1 N36 END HET 251 42 HETNAM 251 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)a HETNAM 2 251 cetamide FORMUL 251 C19 H18 N4 O1 RESIDUE 252 40 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO P1P P1R OAD CONECT P1P 4 CAP OAE OAF OAB CONECT OAE 2 P1P HOAE CONECT OAF 2 P1P HOAF CONECT OAB 1 P1P CONECT P1R 4 CAP OAG OAH OAC CONECT OAG 2 P1R HOAG CONECT OAH 1 P1R CONECT OAC 2 P1R HOAC CONECT OAD 2 CAP HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO xxCONECT HOAE 1 OAE xxCONECT HOAF 1 OAF xxCONECT HOAG 1 OAG xxCONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET 252 40 HETNAM 252 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 252 C9 H22 O7 P2 RESIDUE 253 43 CONECT C1 4 O2 H11 H12 H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C23 C4 CONECT C23 3 C3 O24 C22 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C11 C5 CONECT C11 3 C21 C12 C8 CONECT C12 3 C11 C19 C13 CONECT C19 3 C12 N20 C17 CONECT N20 2 C19 C9 CONECT C17 3 C19 C18 C15 CONECT C18 4 C17 H181 H182 H183 CONECT C15 3 C17 N16 C14 CONECT N16 3 C15 H161 H162 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C8 3 C11 C9 C7 CONECT C9 3 N20 C8 N1 CONECT N1 3 C9 HN11 HN12 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C21 N6 C4 CONECT C4 3 C3 C5 H4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H4 1 C4 END HET 253 43 HETNAM 253 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine- HETNAM 2 253 3,6-diamine FORMUL 253 C19 H18 N4 O2 RESIDUE 254 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 N1 CONECT N1 2 C12 O3 CONECT O3 2 N1 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 END HET 254 57 HETSYN 254 SR11254 HETNAM 254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO HETNAM 2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 254 C26 H27 N1 O3 RESIDUE 255 55 CONECT O25 1 S31 CONECT S31 4 O25 O26 N24 C20 CONECT O26 1 S31 CONECT N24 3 S31 C30 HN24 CONECT C30 4 N24 C01 C02 C03 CONECT C01 4 C30 H011 H012 H013 CONECT C02 4 C30 H021 H022 H023 CONECT C03 4 C30 H031 H032 H033 CONECT C20 3 S31 C13 C12 CONECT C13 3 C20 C11 H13 CONECT C11 3 C13 C17 H11 CONECT C17 3 C11 C10 C18 CONECT C10 3 C17 C12 H10 CONECT C12 3 C20 C10 H12 CONECT C18 3 C17 C15 C16 CONECT C15 3 C18 N22 H15 CONECT N22 2 C15 C28 CONECT C28 3 N22 C14 C29 CONECT C14 3 C28 C06 H14 CONECT C06 3 C14 C09 H06 CONECT C09 3 C06 C27 H09 CONECT C27 3 C09 C29 N23 CONECT C29 3 C28 C27 C16 CONECT C16 3 C18 C29 H16 CONECT N23 3 C27 C19 HN23 CONECT C19 3 N23 N21 C08 CONECT N21 2 C19 C07 CONECT C07 3 N21 C04 H07 CONECT C04 3 C07 C05 H04 CONECT C05 3 C04 C08 H05 CONECT C08 3 C19 C05 H08 CONECT HN24 1 N24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H16 1 C16 CONECT HN23 1 N23 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 END HET 255 55 HETNAM 255 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]be HETNAM 2 255 nzenesulfonamide FORMUL 255 C24 H24 N4 O2 S1 RESIDUE 256 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 S10 H7 CONECT C8 3 C7 O9 O13 CONECT O9 2 C8 H9 CONECT S10 4 C7 O12 O14 O15 CONECT O12 2 S10 H12 CONECT O13 1 C8 CONECT O14 1 S10 CONECT O15 1 S10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 O9 CONECT H12 1 O12 END HET 256 22 HETSYN 256 RU79256 HETNAM 256 PHENYL(SULFO)ACETIC ACID FORMUL 256 C8 H8 O5 S1 RESIDUE 258 19 CONECT CAE 3 CAC CAJ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAE CAF OAI CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH CLAA HAG1 HAG2 CONECT CLAA 1 CAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET 258 19 HETNAM 258 (2-chloroethoxy)benzene FORMUL 258 C8 H9 Cl1 O1 RESIDUE 259 18 CONECT CAA 4 SAH HAA1 HAA2 HAA3 CONECT SAH 2 CAA CAI CONECT CAI 3 SAH CAD CAE CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF NAK CAG CONECT NAK 3 CAJ OAC OAB CONECT OAC 1 NAK CONECT OAB 1 NAK CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAI CAG HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE END HET 259 18 HETNAM 259 1-(methylsulfanyl)-4-nitrobenzene FORMUL 259 C7 H7 N1 O2 S1 RESIDUE 25A 105 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C6 C2 CONECT P1 4 O2' OBP OCP OF' CONECT OBP 2 P1 H11P CONECT OCP 1 P1 CONECT OF' 2 P1 CF' CONECT CF' 4 OF' CE' H151 H152 CONECT CE' 4 CF' OE' CD' H14' CONECT OE' 2 CE' CB' CONECT CB' 4 OE' N19 CC' H11' CONECT N19 3 CB' C18 C14 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 N17 C14 C16 CONECT C14 3 N19 C15 N13 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 C15 N11 N16 CONECT N16 3 C16 H161 H162 CONECT CC' 4 CB' OC' CD' H12' CONECT OC' 2 CC' P2 CONECT CD' 4 CE' CC' OD' H13' CONECT OD' 2 CD' H1 CONECT P2 4 OC' OLP OMP OP' CONECT OLP 2 P2 H21P CONECT OMP 1 P2 CONECT OP' 2 P2 CP' CONECT CP' 4 OP' CO' H251 H252 CONECT CO' 4 CP' OO' CN' H24' CONECT OO' 2 CO' CL' CONECT CL' 4 OO' N29 CM' H21' CONECT N29 3 CL' C28 C24 CONECT C28 3 N29 N27 H28 CONECT N27 2 C28 C25 CONECT C25 3 N27 C24 C26 CONECT C24 3 N29 C25 N23 CONECT N23 2 C24 C22 CONECT C22 3 N23 N21 H22 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 N26 CONECT N26 3 C26 H261 H262 CONECT CM' 4 CL' OM' CN' H22' CONECT OM' 2 CM' H5 CONECT CN' 4 CO' CM' ON' H23' CONECT ON' 2 CN' H4 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 xxCONECT H11P 1 OBP CONECT H151 1 CF' CONECT H152 1 CF' CONECT H14' 1 CE' CONECT H11' 1 CB' CONECT H18 1 C18 CONECT H12 1 C12 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H12' 1 CC' CONECT H13' 1 CD' CONECT H1 1 OD' xxCONECT H21P 1 OLP CONECT H251 1 CP' CONECT H252 1 CP' CONECT H24' 1 CO' CONECT H21' 1 CL' CONECT H28 1 C28 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H22' 1 CM' CONECT H5 1 OM' CONECT H23' 1 CN' CONECT H4 1 ON' END HET 25A 105 HETNAM 25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN HETNAM 2 25A OSINE FORMUL 25A C30 H38 N15 O19 P3 RESIDUE 25B 68 CONECT O38 1 S29 CONECT S29 4 O38 O37 C29 C37 CONECT O37 1 S29 CONECT C29 3 S29 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C37 4 S29 C10 H37 H37A CONECT C10 4 C37 C11 H10 H10A CONECT C11 4 C10 C20 N12 H11 CONECT C20 4 C11 C21 H20 H20A CONECT C21 4 C20 C23 H21 H21A CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O39 C14 CONECT O39 1 C13 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 C39 H19 CONECT C39 3 C19 O41 C40 CONECT O41 1 C39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 CL22 C42 CONECT CL22 1 C43 CONECT C42 3 C41 C43 H42 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 END HET 25B 68 HETSYN 25B (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl) HETSYN 2 25B hept-1-en-3-yl)cyclohexanecarboxamide HETNAM 25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phen HETNAM 2 25B ylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide FORMUL 25B C27 H34 Cl1 N1 O4 S1 RESIDUE 25D 72 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C37 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C4 N7 C35 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 C26 C32 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 C27 C31 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C26 C30 H31 H31A CONECT C32 3 C24 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO34 CONECT C35 3 C6 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 3 C2 C35 H37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN7 1 N7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO34 1 O34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 END HET 25D 72 HETNAM 25D 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a HETNAM 2 25D mino}naphthalen-2-yl)carbonyl]-D-alanine FORMUL 25D C30 H35 N3 O4 RESIDUE 25E 43 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV OAX CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT OAX 2 CAU HOAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAX 1 OAX END HET 25E 43 HETSYN 25E 4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 25E icarbazone HETNAM 25E N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 25E onothioyl)-beta-D-glucopyranosylamine FORMUL 25E C14 H19 N3 O6 S1 RESIDUE 25F 27 CONECT C 3 BR C1 C5 CONECT N 2 C6 C7 CONECT O 1 C13 CONECT BR 1 C CONECT C1 3 C C2 H1 CONECT N1 3 C6 C13 HN1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 N N1 C3 CONECT C7 3 N C8 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 O N1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 25F 27 HETNAM 25F 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one FORMUL 25F C14 H9 Br1 N2 O1 RESIDUE 25H 34 CONECT N1 3 C6 C2 HN1 CONECT C8 3 N7 N9 H8 CONECT C6 3 N1 C5 O6 CONECT N7 2 C8 C5 CONECT C5 3 C6 N7 C4 CONECT C2 3 N1 N3 N2 CONECT OAD 2 PAT HOAD CONECT PAT 4 OAD OAE OAC CAJ CONECT OAE 2 PAT HOAE CONECT OAC 1 PAT CONECT CAJ 4 PAT CAH HAJ HAJA CONECT CAH 4 CAJ OAN HAH HAHA CONECT OAN 2 CAH CAG CONECT CAG 4 OAN CAI HAG HAGA CONECT CAI 4 CAG N9 HAI HAIA CONECT N9 3 C8 CAI C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT O6 1 C6 CONECT HN1 1 N1 CONECT H8 1 C8 xxCONECT HOAD 1 OAD xxCONECT HOAE 1 OAE CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET 25H 34 HETSYN 25H 9-(2-phosphonoethoxyethyl)guanine HETNAM 25H {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]e HETNAM 2 25H thyl}phosphonic acid FORMUL 25H C9 H14 N5 O5 P1 RESIDUE 25K 37 CONECT C10 4 C9 H1 H2 H3 CONECT C9 3 C10 C8 N1 CONECT C8 3 C9 C7 H4 CONECT N1 2 C9 C11 CONECT C11 3 N1 N4 N2 CONECT N4 3 C11 N3 C7 CONECT N3 2 N4 C12 CONECT C12 3 N3 N2 H5 CONECT N2 2 C11 C12 CONECT C7 3 C8 N4 N CONECT N 3 C7 C6 C5 CONECT C6 4 N H6 H7 H8 CONECT C5 4 N C4 H9 H10 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 C1 H14 CONECT C1 3 C2 C14 C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C12 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 25K 37 HETNAM 25K N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]py HETNAM 2 25K rimidin-7-amine FORMUL 25K C15 H17 N5 RESIDUE 25O 28 CONECT C4 3 C5 C9 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 3 N2 N3 N4 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C4 C8 H5 CONECT C10 3 N1 N2 N CONECT N1 2 C10 C1 CONECT N2 2 C11 C10 CONECT C3 3 C4 N C2 CONECT N3 3 C11 H6 H7 CONECT C1 3 N1 C C2 CONECT C 4 C1 H8 H9 H10 CONECT N4 2 C11 N CONECT N 3 C10 C3 N4 CONECT C2 3 C3 C1 H11 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C2 END HET 25O 28 HETNAM 25O 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin HETNAM 2 25O e FORMUL 25O C12 H11 N5 RESIDUE 25P 50 CONECT CAD 3 CAC CAE HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CLAG CAA CONECT CLAG 1 CAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF OAH CONECT OAH 2 CAE CAI CONECT CAI 3 OAH CAN CAJ CONECT CAN 3 CAI CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAM CAK OAO CONECT OAO 2 CAL CAP CONECT CAP 4 OAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR NAU HAQ CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS NAU HAT HATA CONECT NAU 3 CAQ CAT CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 3 CAX OBA OAZ CONECT OBA 1 CAY CONECT OAZ 1 CAY CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET 25P 50 HETNAM 25P 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidi HETNAM 2 25P n-1-yl]butanoate FORMUL 25P C21 H23 Cl1 N1 O4 1- RESIDUE 25R 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 3 N1 C5 H6 CONECT C7 4 C2 H7 H7A H7B CONECT C8 4 C5 H8 H8A H8B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 25R 16 HETNAM 25R 2,5-dimethylpyrazine FORMUL 25R C6 H8 N2 RESIDUE 25T 14 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 CM CONECT N 3 C2 HN1 HN2 CONECT CM 4 C5 HM1 HM2 HM3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 25T 14 HETNAM 25T 2-AMINO-5-METHYLTHIAZOLE FORMUL 25T C4 H7 N2 S1 1+ RESIDUE 25U 43 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 4 CAA C4 H4 H5 CONECT C4 3 CAO N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAD N1 CONECT NAD 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBB CONECT CBB 4 CAG CAY H10 H11 CONECT CAY 3 CBB CAN CAM CONECT CAN 3 CAY CAX H12 CONECT CAM 3 CAY CAV H13 CONECT CAV 3 CAM CAL H14 CONECT CAL 3 CAV CAX H15 CONECT CAX 3 CAN CAL CAW CONECT CAW 3 CAX CAJ CAK CONECT CAJ 3 CAW NAO H16 CONECT NAO 2 CAJ CAI CONECT CAI 3 NAO NAP H17 CONECT NAP 2 CAI CAK CONECT CAK 3 CAW NAP H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAD CONECT H7 1 NAD CONECT H8 1 NAE CONECT H9 1 NAE CONECT H10 1 CBB CONECT H11 1 CBB CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAV CONECT H15 1 CAL CONECT H16 1 CAJ CONECT H17 1 CAI CONECT H18 1 CAK END HET 25U 43 HETNAM 25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}p HETNAM 2 25U yrimidine-2,4-diamine FORMUL 25U C19 H18 N6 RESIDUE 25V 38 CONECT O1 1 C1 CONECT C1 3 O1 C N CONECT C 4 C1 H1 H2 H3 CONECT N 3 C1 C2 H4 CONECT C2 3 N C17 C3 CONECT C17 3 C2 C16 H5 CONECT C16 3 C17 C15 H6 CONECT C15 3 C16 C4 H7 CONECT C4 3 C15 C3 C5 CONECT C3 3 C2 C4 H8 CONECT C5 3 C4 C14 C6 CONECT C14 3 C5 C13 C9 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H12 CONECT C9 3 C14 C10 N1 CONECT N1 3 C9 O C7 CONECT O 1 N1 CONECT C7 3 N1 C8 C6 CONECT C8 4 C7 H14 H15 H16 CONECT C6 3 C5 C7 H17 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 N CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C3 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C6 END HET 25V 38 HETNAM 25V N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide FORMUL 25V C18 H16 N2 O2 RESIDUE 25W 24 CONECT O1 2 C3 H1 CONECT O2 2 C4 H2 CONECT O3 2 C5 H3 CONECT C5 4 O3 C C4 H4 CONECT C 4 C5 N C1 H5 CONECT N 3 C H6 H7 CONECT C4 4 O2 C5 C3 H9 CONECT C3 4 O1 C4 C2 H10 CONECT C2 4 C3 O C1 H11 CONECT O 2 C2 H12 CONECT C1 4 C C2 H13 H14 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C5 CONECT H5 1 C CONECT H6 1 N CONECT H7 1 N CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 O CONECT H13 1 C1 CONECT H14 1 C1 END HET 25W 24 HETNAM 25W (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol FORMUL 25W C6 H13 N1 O4 RESIDUE 25Z 37 CONECT C1 3 C2 C6 H1 CONECT F1 1 C7 CONECT N1 2 C10 C11 CONECT O1 1 C8 CONECT S1 2 C9 C10 CONECT C2 3 C1 C3 C7 CONECT F2 1 C7 CONECT N2 3 C10 C12 HN2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C7 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 F1 C2 F2 F3 CONECT C8 3 O1 C4 C9 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 S1 N2 CONECT C11 3 N1 N3 C9 CONECT C12 3 N2 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 25Z 37 HETNAM 25Z [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoro HETNAM 2 25Z methyl)phenyl]methanone FORMUL 25Z C17 H12 F3 N3 O1 S1 RESIDUE 260 15 CONECT BRAC 1 CAG CONECT CAG 4BRAC CAJ HAG1 HAG2 CONECT CAJ 3 CAG CAH CAI CONECT CAH 3 CAJ FAA CAE CONECT FAA 1 CAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAJ CAF FAB CONECT FAB 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 260 15 HETNAM 260 2-(bromomethyl)-1,3-difluorobenzene FORMUL 260 C7 H5 Br1 F2 RESIDUE 261 20 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 4 CAA OAH HAG1 HAG2 CONECT OAH 2 CAG CAJ CONECT CAJ 3 OAH CAF CAI CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAJ CAE OAB CONECT OAB 2 CAI HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAB 1 OAB END HET 261 20 HETNAM 261 2-ethoxyphenol FORMUL 261 C8 H10 O2 RESIDUE 262 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O12 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O14 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O14 1 P9 CONECT O12 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 xxCONECT H10 1 O10 xxCONECT H11 1 O11 END HET 262 20 HETSYN 262 RU78262 HETNAM 262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 262 C7 H7 O5 P1 RESIDUE 263 20 CONECT C4 3 C14 C7 H4 CONECT C14 3 C4 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 H6 CONECT C11 3 C6 C7 H11 CONECT C7 3 C4 C11 C8 CONECT C8 4 C7 H81 H82 H83 CONECT C13 4 C14 N1 H131 H132 CONECT N1 2 C13 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 END HET 263 20 HETNAM 263 1-(azidomethyl)-3-methylbenzene FORMUL 263 C8 H9 N3 RESIDUE 264 18 CONECT CAF 3 CAD CAJ HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAF CAG NAI CONECT NAI 3 CAJ CAH HAI CONECT CAH 4 NAI CAB HAH1 HAH2 CONECT CAB 2 CAH NAA CONECT NAA 1 CAB CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 NAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET 264 18 HETNAM 264 (phenylamino)acetonitrile FORMUL 264 C8 H8 N2 RESIDUE 265 11 CONECT CAE 3 CAC CAG HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC SAF HAD CONECT SAF 2 CAD CAG CONECT CAG 3 CAE SAF NAH CONECT NAH 3 CAG OAB OAA CONECT OAB 1 NAH CONECT OAA 1 NAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD END HET 265 11 HETNAM 265 2-nitrothiophene FORMUL 265 C4 H3 N1 O2 S1 RESIDUE 266 19 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC SAG HAE1 HAE2 CONECT SAG 2 CAE CAF CONECT CAF 4 SAG CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET 266 19 HETNAM 266 2-(propylsulfanyl)ethanol FORMUL 266 C5 H12 O1 S1 RESIDUE 267 20 CONECT C4 3 C14 C7 H4 CONECT C14 3 C4 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 H6 CONECT C11 3 C6 C7 H11 CONECT C7 3 C4 C11 C8 CONECT C8 4 C7 H81 H82 H83 CONECT C13 4 C14 N1 H131 H132 CONECT N1 2 C13 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 END HET 267 20 HETNAM 267 1-(azidomethyl)-3-methylbenzene FORMUL 267 C8 H9 N3 RESIDUE 268 20 CONECT CAE 3 CAC CAJ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAE CAF OAI CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH OAA HAG1 HAG2 CONECT OAA 2 CAG HAA CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA 1 OAA END HET 268 20 HETNAM 268 2-phenoxyethanol FORMUL 268 C8 H10 O2 RESIDUE 269 22 CONECT CAF 3 CAD CAJ HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAF CAG CAK CONECT CAK 4 CAJ OAA CAI HAK CONECT OAA 2 CAK HAA CONECT CAI 4 CAK CAH HAI1 HAI2 CONECT CAH 4 CAI CLAB HAH1 HAH2 CONECT CLAB 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET 269 22 HETNAM 269 (1R)-3-chloro-1-phenylpropan-1-ol FORMUL 269 C9 H11 Cl1 O1 RESIDUE 26A 38 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 H91 H92 H93 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET 26A 38 HETNAM 26A 6N-DIMETHYLADENOSINE FORMUL 26A C12 H17 N5 O4 RESIDUE 26B 72 CONECT N 3 CA C8 HN CONECT CA 4 N C C2 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 CA C1 O3 H2 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT C7 4 C4 H7 H7A H7B CONECT C8 3 N O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H29 H29A H29B CONECT C30 3 C28 C31 H30 CONECT C31 3 C24 C30 C32 CONECT C32 4 C31 H32 H32A H32B CONECT HN 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET 26B 72 HETNAM 26B O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a HETNAM 2 26B mino}naphthalen-2-yl)carbonyl]-L-threonine FORMUL 26B C29 H35 N3 O5 RESIDUE 26C 25 CONECT O17 1 C15 CONECT C15 3 O17 O16 C6 CONECT O16 2 C15 H16 CONECT C6 3 C15 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C7 3 C3 C12 C8 CONECT C12 3 C7 F2 C11 CONECT F2 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 F1 CONECT F1 1 C8 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 26C 25 HETNAM 26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL 26C C13 H8 F2 O2 RESIDUE 26D 15 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N3 C5 CONECT N3 2 C3 C2 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 N3 C4 N2 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 26D 15 HETNAM 26D PYRIDINE-2,6-DIAMINE FORMUL 26D C5 H7 N3 RESIDUE 26F 70 CONECT C1 3 C3 C10 H1 CONECT C2 3 C4 C10 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C11 H4 CONECT C5 3 C7 C12 H5 CONECT C6 3 C8 C12 H6 CONECT C7 3 C5 C13 H7 CONECT C8 3 C6 C13 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C1 C2 C25 CONECT C11 3 C3 C4 O35 CONECT C12 3 C5 C6 O36 CONECT C13 3 C7 C8 S42 CONECT C14 3 C9 N27 N29 CONECT C15 3 C9 N28 O37 CONECT C16 3 N27 N28 O38 CONECT C17 3 C21 N31 O32 CONECT C18 4 C19 N29 H18 H18A CONECT C19 4 C18 N30 H19 H19A CONECT C20 4 C21 N29 H20 H20A CONECT C21 4 C17 C20 N30 H21 CONECT C22 4 O35 H22 H22A H22B CONECT C23 4 O37 H23 H23A H23B CONECT C24 4 O38 H24 H24A H24B CONECT C25 4 C10 N31 H25 H25A CONECT C26 4 O36 F39 F40 F41 CONECT N27 2 C14 C16 CONECT N28 2 C15 C16 CONECT N29 3 C14 C18 C20 CONECT N30 3 C19 C21 S42 CONECT N31 3 C17 C25 HN31 CONECT O32 1 C17 CONECT O33 1 S42 CONECT O34 1 S42 CONECT O35 2 C11 C22 CONECT O36 2 C12 C26 CONECT O37 2 C15 C23 CONECT O38 2 C16 C24 CONECT F39 1 C26 CONECT F40 1 C26 CONECT F41 1 C26 CONECT S42 4 C13 N30 O33 O34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN31 1 N31 END HET 26F 70 HETNAM 26F (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl HETNAM 2 26F )-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2- HETNAM 3 26F carboxamide FORMUL 26F C26 H28 F3 N5 O7 S1 RESIDUE 26K 37 CONECT N1 3 C2 C1 C3 CONECT N3 3 C7 C8 N6 CONECT C4 4 C3 N2 H2 H3 CONECT C5 3 C6 N2 N7 CONECT C6 3 C5 C7 H4 CONECT C7 3 N3 C6 H5 CONECT C8 3 N3 N7 C9 CONECT C10 3 C9 C12 C11 CONECT C13 3 C9 N6 H6 CONECT C2 4 N1 H7 H8 H9 CONECT C1 4 N1 H10 H11 H12 CONECT C3 4 N1 C4 H13 H14 CONECT N2 3 C4 C5 H15 CONECT N7 2 C5 C8 CONECT C9 3 C8 C10 C13 CONECT C12 3 C10 N5 H16 CONECT N5 3 C12 N4 H17 CONECT N4 2 N5 C11 CONECT C11 3 C10 N4 H18 CONECT N6 2 N3 C13 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C13 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 N2 CONECT H16 1 C12 CONECT H17 1 N5 CONECT H18 1 C11 END HET 26K 37 HETNAM 26K N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyri HETNAM 2 26K midin-5-yl]ethane-1,2-diamine FORMUL 26K C13 H17 N7 RESIDUE 26L 50 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C6 C2 H4 CONECT C6 4 C1 C5 N2 H5 CONECT C5 4 C6 C4 H6 H7 CONECT C4 4 C5 C3 H8 H9 CONECT C3 4 C4 C2 H10 H11 CONECT C2 4 C1 C3 H12 H13 CONECT N2 3 C6 C7 H14 CONECT C7 3 N2 C22 N3 CONECT C22 3 C7 C21 H15 CONECT C21 3 C22 N5 H16 CONECT N5 3 C21 C8 N4 CONECT C8 3 N5 N3 C9 CONECT N3 2 C7 C8 CONECT N4 2 N5 C20 CONECT C20 3 N4 C9 H17 CONECT C9 3 C8 C20 C10 CONECT C10 3 C9 C19 C11 CONECT C19 3 C10 C18 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C11 3 C10 C12 H20 CONECT C16 3 C17 C15 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C13 H23 CONECT C13 3 C12 C14 H24 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H4 1 C1 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N2 CONECT H15 1 C22 CONECT H16 1 C21 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C11 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C13 END HET 26L 50 HETNAM 26L (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin- HETNAM 2 26L 5-yl]cyclohexane-1,2-diamine FORMUL 26L C22 H23 N5 RESIDUE 26O 43 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT OAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT OAX 2 CAS HOAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAX 1 OAX END HET 26O 43 HETSYN 26O 2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 26O icarbazone HETNAM 26O N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 26O onothioyl)-beta-D-glucopyranosylamine FORMUL 26O C14 H19 N3 O6 S1 RESIDUE 26P 24 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT HOC 1 O12 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O72 END HET 26P 24 HETNAM 26P 2-AMINO-6-OXOPIMELIC ACID FORMUL 26P C7 H11 N1 O5 RESIDUE 26S 72 CONECT C1 3 C5 C11 H1 CONECT C2 3 C6 C11 H2 CONECT C3 3 C7 C10 H3 CONECT C4 3 C8 C10 H4 CONECT C5 3 C1 C12 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C4 C13 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C3 C4 C26 CONECT C11 3 C1 C2 C27 CONECT C12 3 C5 C6 O36 CONECT C13 3 C7 C8 S39 CONECT C14 3 C9 N28 N30 CONECT C15 3 C9 N29 O37 CONECT C16 3 N28 N29 O38 CONECT C17 3 C21 N32 O33 CONECT C18 4 C19 N30 H18 H18A CONECT C19 4 C18 N31 H19 H19A CONECT C20 4 C21 N30 H20 H20A CONECT C21 4 C17 C20 N31 H21 CONECT C22 4 C26 H22 H22A H22B CONECT C23 4 O36 H23 H23A H23B CONECT C24 4 O37 H24 H24A H24B CONECT C25 4 O38 H25 H25A H25B CONECT C26 4 C10 C22 H26 H26A CONECT C27 4 C11 N32 H27 H27A CONECT N28 2 C14 C16 CONECT N29 2 C15 C16 CONECT N30 3 C14 C18 C20 CONECT N31 3 C19 C21 S39 CONECT N32 3 C17 C27 HN32 CONECT O33 1 C17 CONECT O34 1 S39 CONECT O35 1 S39 CONECT O36 2 C12 C23 CONECT O37 2 C15 C24 CONECT O38 2 C16 C25 CONECT S39 4 C13 N31 O34 O35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN32 1 N32 END HET 26S 72 HETNAM 26S (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl) HETNAM 2 26S sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide FORMUL 26S C27 H33 N5 O6 S1 RESIDUE 26U 53 CONECT C15 4 C33 C14 H15 H15A CONECT C33 4 C15 C17 H33 H33A CONECT C17 4 C33 C12 C49 H17 CONECT C12 4 C17 H12 H12A H12B CONECT C49 4 C17 H49 H49A H49B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 26U 53 HETNAM 26U N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-proli HETNAM 2 26U namide FORMUL 26U C19 H28 N4 O2 RESIDUE 26Z 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 HN03 HN0A CONECT N04 3 C15 HN04 HN0B CONECT N05 3 S26 HN05 HN0C CONECT C06 3 C07 C10 S25 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S25 CONECT C09 3 N02 C17 C21 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N04 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C09 C20 H21 CONECT O22 1 C10 CONECT O23 1 S26 CONECT O24 1 S26 CONECT S25 2 C06 C08 CONECT S26 4 N05 C19 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT HN05 1 N05 CONECT HN0C 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 26Z 41 HETNAM 26Z 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 26Z enzenesulfonamide FORMUL 26Z C16 H15 N5 O3 S2 RESIDUE 270 17 CONECT N1 2 C1 C2 CONECT C1 4 N1 N3 N2 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N3 CONECT N3 2 C1 C7 CONECT N2 3 C1 H21 H22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET 270 17 HETSYN 270 ZK-800270 HETNAM 270 2H-BENZOIMIDAZOL-2-YLAMINE FORMUL 270 C7 H7 N3 RESIDUE 271 20 CONECT N03 3 C04 C23 H03 CONECT C04 4 N03 H041 H042 H043 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H03 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 271 20 HETNAM 271 N-methyl-1-phenylmethanamine FORMUL 271 C8 H11 N1 RESIDUE 272 27 CONECT C1 3 C2 C6 O24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 N11 CONECT N11 2 O10 C12 CONECT C12 3 C4 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O22 2 C16 H22 CONECT O23 2 C14 H23 CONECT O24 2 C1 H24 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H23 1 O23 CONECT H24 1 O24 END HET 272 27 HETNAM 272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL FORMUL 272 C13 H9 N1 O4 RESIDUE 273 20 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 3 C5 N7 N8 CONECT N7 3 C6 H71 H72 CONECT N8 2 C6 H8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 N8 END HET 273 20 HETNAM 273 cyclopentanecarboximidamide FORMUL 273 C6 H12 N2 RESIDUE 274 69 CONECT C22 3 O4 C19 N4 CONECT O4 1 C22 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C20 3 C19 C23 N3 CONECT C23 4 C20 H231 H232 H233 CONECT N3 3 C20 C17 H3 CONECT C17 3 C18 N3 C16 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 C15 CONECT C12 3 C14 C9 C13 CONECT C9 3 C12 C8 H9 CONECT C15 3 C14 O3 N2 CONECT O3 1 C15 CONECT N2 3 C15 C13 H2 CONECT C13 3 C12 N2 C11 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C9 C10 S1 CONECT S1 4 C8 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 C3 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT C3 3 N1 C1 C6 CONECT C1 3 C3 C2 H1 CONECT C2 3 C1 CL1 C4 CONECT CL1 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C24 4 C27 N4 H241 H242 CONECT C27 4 C24 N5 H271 H272 CONECT N5 3 C27 C28 C26 CONECT C28 4 N5 H281 H282 H283 CONECT C26 4 N5 C25 H261 H262 CONECT C25 4 C26 N4 H251 H252 CONECT N4 3 C22 C24 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 END HET 274 69 HETSYN 274 MET KINASE INHIBITOR HETNAM 274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI HETNAM 2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH HETNAM 3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE FORMUL 274 C28 H30 Cl1 N5 O4 S1 RESIDUE 275 20 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C7 CONECT N6 3 C5 H61 H62 CONECT C7 3 C5 N8 H7 CONECT N8 3 C2 C7 C9 CONECT C9 4 N8 H91 H92 H93 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 275 20 HETNAM 275 5-amino-1,2-dimethylpyridinium FORMUL 275 C7 H11 N2 1+ RESIDUE 276 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT C10 3 C4 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 H131 H132 H133 CONECT O17 2 C6 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 N29 N32 CONECT N29 2 C21 C28 CONECT N32 3 C28 C33 HN32 CONECT C33 3 N32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C43 CONECT C36 3 C35 C37 CL44 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C43 4 C35 F45 F46 F47 CONECT CL44 1 C36 CONECT F45 1 C43 CONECT F46 1 C43 CONECT F47 1 C43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET 276 47 HETNAM 276 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-be HETNAM 2 276 nzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide FORMUL 276 C21 H15 Cl1 F3 N5 O2 RESIDUE 277 53 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C15 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N20 H6 CONECT C15 4 C3 C17 C35 H15 CONECT C17 4 C15 C18 N33 H17 CONECT C18 3 C17 N19 O32 CONECT N19 3 C18 C42 C45 CONECT N20 3 C6 C22 C23 CONECT C22 3 N20 C27 O31 CONECT C23 4 N20 H231 H232 H233 CONECT C27 4 C22 H271 H272 H273 CONECT O31 1 C22 CONECT O32 1 C18 CONECT N33 3 C17 H331 H332 CONECT C35 4 C15 H351 H352 H353 CONECT C42 4 N19 C43 H421 H422 CONECT C43 4 C42 C44 F52 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 N19 C44 H451 H452 CONECT F52 1 C43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 END HET 277 53 HETNAM 277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN- HETNAM 2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID HETNAM 3 277 E FORMUL 277 C17 H30 F1 N3 O2 RESIDUE 278 18 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C7 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 H81 H82 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 N8 CONECT H82 1 N8 END HET 278 18 HETNAM 278 1-(1-methyl-1H-pyrrol-2-yl)methanamine FORMUL 278 C6 H10 N2 RESIDUE 279 50 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C5 C9 H3 CONECT C4 3 C6 N22 H4 CONECT C5 3 C1 C3 C13 CONECT C6 3 C4 C8 C14 CONECT C7 3 C2 C9 C15 CONECT C8 3 C6 C10 C16 CONECT C9 3 C3 C7 N23 CONECT C10 3 C8 C12 N22 CONECT C11 3 N20 N21 H11 CONECT C12 3 C10 N21 N23 CONECT C13 3 C5 N25 O26 CONECT C14 3 C6 N24 O27 CONECT C15 4 C7 H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C19 H171 H172 H173 CONECT C18 4 O28 H181 H182 H183 CONECT C19 4 C17 N24 H191 H192 CONECT N20 2 C11 N22 CONECT N21 2 C11 C12 CONECT N22 3 C4 C10 N20 CONECT N23 3 C9 C12 H23 CONECT N24 3 C14 C19 H24 CONECT N25 3 C13 O28 H25 CONECT O26 1 C13 CONECT O27 1 C14 CONECT O28 2 C18 N25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 N23 CONECT H24 1 N24 CONECT H25 1 N25 END HET 279 50 HETNAM 279 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}- HETNAM 2 279 5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide FORMUL 279 C19 H22 N6 O3 RESIDUE 27A 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 N1 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT C9 4 C10 N2 H9 H9A CONECT C10 4 C9 N1 H10 H10A CONECT C11 4 N2 H11 H11A H11B CONECT C12 4 C4 N3 H12 H12A CONECT C13 3 N5 S1 N4 CONECT N5 3 C13 HN5 HN5A CONECT S1 1 C13 CONECT N4 2 C13 N3 CONECT N3 2 C12 N4 CONECT N1 3 C3 C7 C10 CONECT N2 3 C8 C9 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 27A 38 HETNAM 27A (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothi HETNAM 2 27A oamide FORMUL 27A C13 H19 N5 S1 RESIDUE 27B 21 CONECT O14 1 C12 CONECT C12 3 O14 O13 C11 CONECT O13 2 C12 H1 CONECT C11 3 C12 C2 C10 CONECT C2 3 C11 BR1 C3 CONECT BR1 1 C2 CONECT C10 3 C11 C9 H2 CONECT C9 3 C10 C8 H3 CONECT C8 3 C9 C3 C7 CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C3 C5 H7 CONECT H1 1 O13 CONECT H2 1 C10 CONECT H3 1 C9 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 END HET 27B 21 HETNAM 27B 1-bromonaphthalene-2-carboxylic acid FORMUL 27B C11 H7 Br1 O2 RESIDUE 27C 36 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT C1C 4 C2C OP3 H1C H1CA CONECT C2C 4 C1C C3C H2C H2CA CONECT C3C 4 C2C C4C H3C H3CA CONECT C4C 4 C3C H4C H4CA H4CB CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P C1C CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H4C 1 C4C CONECT H4CA 1 C4C CONECT H4CB 1 C4C xxCONECT HOP1 1 OP1 END HET 27C 36 HETSYN 27C Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 27C otinamide mononucleotide, bound form HETNAM 27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-al HETNAM 2 27C pha-D-arabinofuranose FORMUL 27C C9 H18 F1 O7 P1 RESIDUE 27F 28 CONECT CAB 3 OAA CAK N CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAK CAG N1 CONECT CAD 3 CAL N N1 CONECT CAL 3 CAD CAQ CAM CONECT CAQ 3 CAL CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAR CAN CONECT CAR 2 CAO NAS CONECT NAS 1 CAR CONECT CAN 3 CAO CAM HAN CONECT N 3 CAB CAD H CONECT CAM 3 CAL CAN HAM CONECT N1 2 CAF CAD CONECT H 1 N CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HAP 1 CAP END HET 27F 28 HETNAM 27F 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE FORMUL 27F C15 H9 N3 O1 RESIDUE 27O 43 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C13 CONECT C7 4 C6 C8 C12 H3 CONECT C8 4 C7 C9 H4 H21 CONECT C10 4 C11 C9 H5 H6 CONECT C13 3 C6 C18 C14 CONECT C15 3 C16 C14 H7 CONECT C17 3 C18 C16 H8 CONECT O1 1 C2 CONECT C2 3 O1 O C1 CONECT O 2 C2 H9 CONECT C1 4 C2 C C3 H10 CONECT C 4 C1 H11 H12 H13 CONECT C3 3 C4 C1 C18 CONECT C18 3 C13 C17 C3 CONECT C16 3 C15 C17 H14 CONECT C14 3 C13 C15 H15 CONECT C12 4 C7 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C9 4 C8 C10 H20 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 O CONECT H10 1 C1 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C16 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C9 CONECT H21 1 C8 CONECT H22 1 C9 END HET 27O 43 HETSYN 27O (R)-Vedaprofen HETNAM 27O (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid FORMUL 27O C19 H22 O2 RESIDUE 27P 44 CONECT CAR 4 CAS NAA HAR HARA CONECT CAS 4 CAR CAU HAS HASA CONECT CAU 4 CAS CAT HAU HAUA CONECT CAT 4 CAU NAA HAT HATA CONECT NAA 3 CAR CAT CAB CONECT CAB 4 NAA CAC HAB HABA CONECT CAC 4 CAB OAD HAC HACA CONECT OAD 2 CAC CAE CONECT CAE 3 OAD CAJ CAF CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAI CAG CAK CONECT CAK 4 CAH CAL HAK HAKA CONECT CAL 3 CAK CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET 27P 44 HETNAM 27P 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine FORMUL 27P C19 H23 N1 O1 RESIDUE 27R 32 CONECT C4 3 C5 BR C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C7 3 C8 C14 C CONECT C8 3 C7 C9 H3 CONECT C10 3 C11 C9 H4 CONECT C13 3 O2 O1 C12 CONECT O2 1 C13 CONECT O1 2 C13 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 3 C10 C12 C14 CONECT C9 3 C8 C10 H8 CONECT C14 3 C7 C11 N CONECT N 3 C14 H9 H10 CONECT C 3 C7 O C1 CONECT O 1 C CONECT C1 3 C6 C C2 CONECT BR 1 C4 CONECT C3 3 C4 C2 H11 CONECT C2 3 C1 C3 H12 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 O1 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 N CONECT H10 1 N CONECT H11 1 C3 CONECT H12 1 C2 END HET 27R 32 HETSYN 27R Bromfenac HETNAM 27R [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid FORMUL 27R C15 H12 Br1 N1 O3 RESIDUE 27U 54 CONECT C3 3 O1 C2 N1 CONECT O1 1 C3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C17 H1 H1A CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C8 C6 H7 CONECT C8 3 C7 O2 N2 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N1 C5 H4 H4A CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C16 C12 CONECT C16 3 C13 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 HN4 HN4A CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H12 1 C12 CONECT H11 1 C11 END HET 27U 54 HETNAM 27U N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-proli HETNAM 2 27U namide FORMUL 27U C22 H26 N4 O2 RESIDUE 27X 32 CONECT C01 3 C02 C06 N15 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 N16 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 N12 CONECT N07 3 C04 C08 C13 CONECT C08 3 N07 C09 O10 CONECT C09 3 C05 C08 C11 CONECT O10 1 C08 CONECT C11 3 C09 C14 H11 CONECT N12 2 C06 C14 CONECT C13 4 N07 H131 H132 H133 CONECT C14 3 C11 N12 C17 CONECT N15 3 C01 H151 H152 CONECT N16 3 C03 H161 H162 CONECT C17 3 C14 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H02 1 C02 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 27X 32 HETNAM 27X AMMOSAMIDE 272 FORMUL 27X C13 H12 N4 O3 RESIDUE 27Y 13 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C08 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 BR C06 CONECT BR 1 C04 CONECT C06 3 C04 N07 H4 CONECT N07 3 C06 C08 H3 CONECT C08 3 C02 N07 O09 CONECT O09 1 C08 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H4 1 C06 CONECT H3 1 N07 END HET 27Y 13 HETNAM 27Y 5-bromo-3-hydroxypyridin-2(1H)-one FORMUL 27Y C5 H4 Br1 N1 O2 RESIDUE 27Z 31 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT N3 3 C14 C15 HN3 CONECT N4 3 S2 HN4 HN4A CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 27Z 31 HETNAM 27Z 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-car HETNAM 2 27Z boxamide FORMUL 27Z C10 H11 N5 O3 S2 RESIDUE 280 14 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 END HET 280 14 HETNAM 280 1-methyl-1H-imidazole-5-carbaldehyde FORMUL 280 C5 H6 N2 O1 RESIDUE 281 58 CONECT C35 3 N42 C36 C34 CONECT N42 2 C35 S41 CONECT S41 2 N42 N40 CONECT N40 2 S41 C36 CONECT C36 3 C35 N40 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C34 3 C35 C39 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 281 58 HETNAM 281 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-B HETNAM 2 281 ENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDR HETNAM 3 281 OXY)PHOSPHORYL]PROPANOIC ACID FORMUL 281 C20 H25 N4 O6 P1 S2 RESIDUE 282 15 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 C3 N7 H8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 END HET 282 15 HETNAM 282 3-methoxypyridine FORMUL 282 C6 H7 N1 O1 RESIDUE 283 37 CONECT C 3 C1 C4 H CONECT C1 3 C C9 H1 CONECT C2 3 C3 C9 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C C3 O CONECT O 2 C4 C5 CONECT C5 4 O C8 H51 H52 CONECT C6 4 C7 H61 H62 H63 CONECT C7 2 C6 C8 CONECT C8 2 C5 C7 CONECT C9 3 C1 C2 S CONECT O1 1 S CONECT O2 1 S CONECT S 4 C9 O1 O2 N CONECT C10 4 N C13 H101 H102 CONECT N 3 S C10 C11 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 S1 C13 H12 CONECT S1 2 C12 HS1 CONECT C13 4 C10 C12 H131 H132 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HS1 1 S1 CONECT H131 1 C13 CONECT H132 1 C13 END HET 283 37 HETNAM 283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDIN HETNAM 2 283 E-3-THIOL FORMUL 283 C14 H17 N1 O3 S2 RESIDUE 284 20 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C7 C5 H4 CONECT C7 4 C4 H71 H72 H73 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71A H72A CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H5 1 C5 CONECT H71A 1 N7 CONECT H72A 1 N7 END HET 284 20 HETNAM 284 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine FORMUL 284 C6 H12 N2 RESIDUE 285 21 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C2M C3 H2 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 4 C2 C3M O4 H3 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT O4 2 C3 C5 CONECT C5 4 N1 O4 C5M H5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3 1 C3 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5 1 C5 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET 285 21 HETNAM 285 (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine FORMUL 285 C6 H13 N1 O1 RESIDUE 286 19 CONECT C1N 4 N1 H1N1 H1N2 H1N3 CONECT N1 3 C1N C2 C6 CONECT C2 3 N1 C3 C21 CONECT C3 3 C2 C4 H3 CONECT C21 3 C2 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H3 1 C3 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 286 19 HETNAM 286 2-ethenyl-1-methylpyridinium FORMUL 286 C8 H10 N1 1+ RESIDUE 287 60 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C4 C13 H7 CONECT C8 3 C10 C15 H8 CONECT C9 3 C11 N28 H9 CONECT C10 3 C4 C8 C19 CONECT C11 3 C9 C14 C20 CONECT C12 3 C5 C6 C25 CONECT C13 3 C7 C15 C21 CONECT C14 3 C11 C16 C22 CONECT C15 3 C8 C13 N29 CONECT C16 3 C14 C18 N28 CONECT C17 3 N26 N27 H17 CONECT C18 3 C16 N27 N29 CONECT C19 3 C10 N31 O32 CONECT C20 3 C11 N30 O33 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C25 H231 H232 H233 CONECT C24 4 O34 H241 H242 H243 CONECT C25 4 C12 C23 N30 H25 CONECT N26 2 C17 N28 CONECT N27 2 C17 C18 CONECT N28 3 C9 C16 N26 CONECT N29 3 C15 C18 H29 CONECT N30 3 C20 C25 H30 CONECT N31 3 C19 O34 H31 CONECT O32 1 C19 CONECT O33 1 C20 CONECT O34 2 C24 N31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H29 1 N29 CONECT H30 1 N30 CONECT H31 1 N31 END HET 287 60 HETNAM 287 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl HETNAM 2 287 -N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6- HETNAM 3 287 carboxamide FORMUL 287 C25 H26 N6 O3 RESIDUE 288 49 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT N5 3 C2 C7 HN5 CONECT C6 3 C2 C9 H6 CONECT C7 3 C3 N5 C10 CONECT C8 3 C4 C9 CL11 CONECT C9 3 C6 C8 H9 CONECT C10 3 C7 N12 O13 CONECT CL11 1 C8 CONECT N12 3 C10 C14 H12 CONECT O13 1 C10 CONECT C14 4 N12 C15 H141 H142 CONECT C15 4 C14 N16 O17 H15 CONECT N16 3 C15 C18 C19 CONECT O17 2 C15 H17 CONECT C18 4 N16 C20 C21 H18 CONECT C19 4 N16 C22 H191 H192 CONECT C20 4 C18 C23 H201 H202 CONECT C21 4 C18 C24 H211 H212 CONECT C22 4 C19 O25 H221 H222 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C21 C23 H241 H242 CONECT O25 2 C22 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET 288 49 HETNAM 288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY HETNAM 2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE FORMUL 288 C18 H24 Cl1 N3 O3 RESIDUE 289 28 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 H7 H7A CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET 289 28 HETNAM 289 D-glycero-alpha-D-manno-heptopyranose FORMUL 289 C7 H14 O7 RESIDUE 28A 27 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C15 CONECT C03 3 C02 C04 H2 CONECT C04 4 C03 C05 H3 H4 CONECT C05 3 C04 C06 N14 CONECT C06 3 C05 C07 C13 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 O09 C11 CONECT O09 2 C08 C10 CONECT C10 4 O09 H6 H7 H8 CONECT C11 3 C08 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C06 C12 H11 CONECT N14 2 C05 C15 CONECT C15 3 C02 N14 O16 CONECT O16 1 C15 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 END HET 28A 27 HETNAM 28A 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one FORMUL 28A C12 H11 N1 O3 RESIDUE 28B 24 CONECT O01 1 C02 CONECT C02 3 O01 C03 N16 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C15 CONECT C07 3 C06 C08 C14 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C07 C11 H6 CONECT C15 3 C06 N16 H7 CONECT N16 3 C02 C15 H8 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 N16 END HET 28B 24 HETNAM 28B 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile FORMUL 28B C12 H8 N2 O2 RESIDUE 28E 35 CONECT OAB 2 CAT H1 CONECT CAT 3 OAB CAK CAN CONECT CAK 3 CAT CAY H2 CONECT CAY 3 CAK OAG CBD CONECT OAG 2 CAY H3 CONECT CBD 3 CAY CAP CBC CONECT CAP 4 CBD CBE H4 H5 CONECT CAN 3 CAT CBC H6 CONECT CBC 3 CBD CAN OAR CONECT OAR 2 CBC CBF CONECT CBF 4 OAR CBE CBA H7 CONECT CBE 4 CAP CBF OAQ H8 CONECT OAQ 2 CBE H9 CONECT CBA 3 CBF CAO CAJ CONECT CAO 3 CBA CAV H10 CONECT CAV 3 CAO OAD CAU CONECT OAD 2 CAV H11 CONECT CAU 3 CAV OAC CAI CONECT OAC 2 CAU H12 CONECT CAI 3 CAU CAJ H13 CONECT CAJ 3 CBA CAI H14 CONECT H1 1 OAB CONECT H2 1 CAK CONECT H3 1 OAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CBF CONECT H8 1 CBE CONECT H9 1 OAQ CONECT H10 1 CAO CONECT H11 1 OAD CONECT H12 1 OAC CONECT H13 1 CAI CONECT H14 1 CAJ END HET 28E 35 HETSYN 28E Epicatechin HETNAM 28E (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene HETNAM 2 28E -3,5,7-triol FORMUL 28E C15 H14 O6 RESIDUE 28F 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT O5 1 C4 CONECT N6 3 C7 C4 H6 CONECT C7 3 N6 N8 S15 CONECT C9 3 C10 C14 N8 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 N13 O16 CONECT C14 3 C9 N13 S15 CONECT C19 4 C20 C18 H8 H9 CONECT C20 4 C19 O21 H10 H11 CONECT C22 4 C18 O21 H12 H13 CONECT C24 3 N25 C23 H14 CONECT N25 2 C24 C26 CONECT N3 3 C2 C4 H15 CONECT C4 3 O5 N6 N3 CONECT N8 2 C7 C9 CONECT N13 2 C12 C14 CONECT S15 2 C7 C14 CONECT O16 2 C12 C17 CONECT C17 4 O16 C18 H16 H17 CONECT C18 4 C19 C22 C17 H18 CONECT O21 2 C20 C22 CONECT C23 3 C11 C24 C28 CONECT C26 3 N25 N27 H19 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C10 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 N3 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C26 CONECT H20 1 C28 END HET 28F 48 HETNAM 28F 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3 HETNAM 2 28F -ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea FORMUL 28F C18 H20 N6 O3 S1 RESIDUE 28G 55 CONECT C1 3 C2 H1 H2 CONECT C2 3 C1 C3 H3 CONECT C3 4 C2 N4 H4 H5 CONECT C8 3 N9 N7 S16 CONECT C10 3 C11 C15 N9 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C26 CONECT C13 3 C12 O17 N14 CONECT C15 3 C10 N14 S16 CONECT O17 2 C13 C18 CONECT C19 4 C18 N20 H7 H8 CONECT C21 4 C22 N20 H9 H10 CONECT C22 4 C21 O23 H11 H12 CONECT C24 4 C25 O23 H13 H14 CONECT C27 3 C28 C26 H15 CONECT C31 3 C26 N30 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C28 N30 H18 CONECT C26 3 C12 C27 C31 CONECT C5 3 N7 N4 O6 CONECT C25 4 C24 N20 H19 H20 CONECT C18 4 O17 C19 H21 H22 CONECT N30 2 C31 C29 CONECT N9 2 C8 C10 CONECT N14 2 C13 C15 CONECT N20 3 C19 C21 C25 CONECT N7 3 C8 C5 H24 CONECT N4 3 C3 C5 H25 CONECT O6 1 C5 CONECT O23 2 C22 C24 CONECT S16 2 C8 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C31 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H24 1 N7 CONECT H25 1 N4 END HET 28G 55 HETNAM 28G 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]th HETNAM 2 28G iazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea FORMUL 28G C21 H24 N6 O3 S1 RESIDUE 28N 20 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 O6 C14 CONECT C7 4 C8 O6 H7 H7A CONECT C8 3 C7 N9 N13 CONECT C15 3 C14 C2 H15 CONECT O12 1 C11 CONECT C11 3 O12 O10 N13 CONECT O10 2 C11 N9 CONECT N9 2 C8 O10 CONECT N13 3 C8 C11 C14 CONECT O6 2 C5 C7 CONECT C14 3 C5 C15 N13 CONECT C2 3 C15 BR1 C3 CONECT BR1 1 C2 CONECT C3 3 C4 C2 H3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H3 1 C3 END HET 28N 20 HETNAM 28N 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-on HETNAM 2 28N e FORMUL 28N C9 H5 Br1 N2 O3 RESIDUE 28O 38 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 4 C7 H4 H5 H6 CONECT C9 4 C7 H7 H8 H9 CONECT C10 4 C7 H10 H11 H12 CONECT O11 2 C4 C12 CONECT C12 4 O11 H13 H14 H15 CONECT C13 3 C1 C14 C20 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C18 H17 CONECT C18 3 N16 C19 H16 CONECT C19 3 C18 C20 H18 CONECT C20 3 C13 C19 H19 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H17 1 N16 CONECT H16 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 END HET 28O 38 HETNAM 28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one FORMUL 28O C16 H19 N1 O2 RESIDUE 28P 49 CONECT CAQ 3 CAR CAP HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAP HAU CONECT CAP 3 CAQ CAU CAO CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 3 CAO CAV CAM CONECT CAV 3 CAN CAW HAV CONECT CAW 3 CAV CAK HAW CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAW CAL OAJ CONECT OAJ 2 CAK CAI CONECT CAI 4 OAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH HAHA CONECT CAG 4 CAH N1 HAG HAGA CONECT N1 3 CAG CAX CAB CONECT CAX 4 N1 HAX HAXA HAXB CONECT CAB 4 N1 CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 3 CAC OAF OAE CONECT OAF 1 CAD CONECT OAE 2 CAD HOAE CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HOAE 1 OAE END HET 28P 49 HETNAM 28P N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine FORMUL 28P C20 H25 N1 O3 RESIDUE 28Q 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 O28 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 H5 CONECT N11 3 C10 C13 H6 CONECT C13 3 C7 N11 O14 CONECT O14 1 C13 CONECT C15 4 C4 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 N23 CONECT C21 3 C20 C22 H13 CONECT C22 3 C17 C21 H14 CONECT N23 3 C20 S24 H15 CONECT S24 4 N23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 4 S24 H16 H17 H18 CONECT O28 2 C3 C29 CONECT C29 4 O28 H19 H20 H21 CONECT C30 4 C2 C31 C32 C33 CONECT C31 4 C30 H22 H23 H24 CONECT C32 4 C30 H25 H26 H27 CONECT C33 4 C30 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N11 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 N23 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C33 END HET 28Q 62 HETNAM 28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyr HETNAM 2 28Q idin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide FORMUL 28Q C25 H30 N2 O4 S1 RESIDUE 28R 58 CONECT C1 3 C2 C6 C27 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 O21 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H2 CONECT C7 3 C5 N8 O11 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C15 CONECT C10 3 C9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 N16 CONECT C15 3 C9 C14 H5 CONECT N16 3 C14 S17 H6 CONECT S17 4 N16 O18 O19 C20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C20 4 S17 H7 H8 H9 CONECT O21 2 C4 C22 CONECT C22 4 O21 H10 H11 H12 CONECT C23 4 C3 C24 C25 C26 CONECT C24 4 C23 H13 H14 H15 CONECT C25 4 C23 H16 H17 H18 CONECT C26 4 C23 H19 H20 H21 CONECT C27 3 C1 C28 C34 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C32 H22 CONECT C32 3 N30 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C27 C33 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 N30 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 END HET 28R 58 HETNAM 28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi HETNAM 2 28R n-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide FORMUL 28R C24 H25 N3 O5 S1 RESIDUE 28S 25 CONECT C1 3 BR1 C2 C6 CONECT N1 2 C7 C8 CONECT BR1 1 C1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C4 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C7 C9 HN3 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N3 C5 CONECT C8 3 N1 N2 H8 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 28S 25 HETSYN 28S SMER28 HETNAM 28S 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine FORMUL 28S C11 H10 Br1 N3 RESIDUE 28V 59 CONECT S1 4 O2 O3 N4 C33 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C5 H1 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H4 CONECT C10 3 C5 C9 H5 CONECT C11 3 C8 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O31 CONECT C15 3 C14 C16 C27 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H9 CONECT C19 3 C17 C20 C26 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 N24 H10 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H11 CONECT C26 3 C19 C25 H12 CONECT C27 4 C15 C28 C29 C30 CONECT C28 4 C27 H13 H14 H15 CONECT C29 4 C27 H16 H17 H18 CONECT C30 4 C27 H19 H20 H21 CONECT O31 2 C14 C32 CONECT C32 4 O31 H22 H23 H24 CONECT C33 4 S1 H25 H26 H27 CONECT H1 1 N4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C16 CONECT H9 1 C18 CONECT H10 1 N22 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C33 END HET 28V 59 HETNAM 28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydr HETNAM 2 28V opyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamid HETNAM 3 28V e FORMUL 28V C24 H27 N3 O4 S1 RESIDUE 28W 63 CONECT CAL 3 CAJ CBB H1 CONECT CAJ 3 CAL CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAM H4 CONECT CAM 3 CAK CBB H5 CONECT CBB 3 CAL CAM CAQ CONECT CAQ 4 CBB NAU H6 H7 CONECT NAU 3 CAQ CAZ H8 CONECT CAZ 3 NAU OAE CBI CONECT OAE 1 CAZ CONECT CBI 4 CAZ N CBD H9 CONECT N 3 CBI CA H10 CONECT CA 4 N CB C H12 CONECT CB 4 CA CG H13 H14 CONECT CG 4 CB CD2 CD1 H15 CONECT CD2 4 CG H16 H17 H18 CONECT CD1 4 CG H19 H20 H21 CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C OAG H22 CONECT OAG 2 NAT H23 CONECT CBD 3 CBI CBF CBC CONECT CBF 3 CBD CAO CBE CONECT CAO 3 CBF CAN H24 CONECT CAN 3 CAO CBA H25 CONECT CBA 3 CAN CLH CAP CONECT CLH 1 CBA CONECT CAP 3 CBA CBE H26 CONECT CBE 3 CBF CAP NAW CONECT NAW 3 CBE CBC H27 CONECT CBC 3 CBD NAW CAX CONECT CAX 3 CBC OAC NAS CONECT OAC 1 CAX CONECT NAS 3 CAX OAF H28 CONECT OAF 2 NAS H29 CONECT H1 1 CAL CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 NAU CONECT H9 1 CBI CONECT H10 1 N CONECT H12 1 CA CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CG CONECT H16 1 CD2 CONECT H17 1 CD2 CONECT H18 1 CD2 CONECT H19 1 CD1 CONECT H20 1 CD1 CONECT H21 1 CD1 CONECT H22 1 NAT CONECT H23 1 OAG CONECT H24 1 CAO CONECT H25 1 CAN CONECT H26 1 CAP CONECT H27 1 NAW CONECT H28 1 NAS CONECT H29 1 OAF END HET 28W 63 HETNAM 28W 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-met HETNAM 2 28W hyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydr HETNAM 3 28W oxy-1H-indole-2-carboxamide FORMUL 28W C24 H28 Cl1 N5 O5 RESIDUE 28X 36 CONECT C 3 CA O OXT CONECT CA 4 C N CB HA CONECT N 3 CA H2 H CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB P59 CONECT P59 4 OG1 O60 O69 O61 CONECT O60 1 P59 CONECT O69 2 P59 H58 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O 1 C CONECT O61 2 P59 C62 CONECT C62 4 O61 C63 H64 H65 CONECT C63 4 C62 C64 H66 H67 CONECT C64 4 C63 O66 C67 H68 CONECT O66 2 C64 H69 CONECT C67 4 C64 O68 H70 H71 CONECT O68 2 C67 H72 CONECT HA 1 CA CONECT H2 1 N CONECT HB 1 CB xxCONECT H58 1 O69 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H64 1 C62 CONECT H65 1 C62 CONECT H66 1 C63 CONECT H67 1 C63 CONECT H68 1 C64 CONECT H69 1 O66 CONECT H70 1 C67 CONECT H71 1 C67 CONECT H72 1 O68 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 28X 36 HETNAM 28X O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphory HETNAM 2 28X l]-L-threonine FORMUL 28X C8 H18 N1 O8 P1 RESIDUE 290 17 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 C61 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 3 C4 C2 HN3 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT C61 4 C6 H61 H61A H61B CONECT N9 3 C4 C8 HN9 CONECT N7 2 C5 C8 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H61B 1 C61 CONECT HN9 1 N9 END HET 290 17 HETNAM 290 6-methyl-3,9-dihydro-2H-purin-2-one FORMUL 290 C6 H6 N4 O1 RESIDUE 291 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O1 2 C1 C9 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C8 CONECT C8 3 O7 N1 O8 CONECT N1 3 C8 HN1 HN1A CONECT O8 1 C8 CONECT C9 4 O1 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 291 39 HETNAM 291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he HETNAM 2 291 ptopyranoside FORMUL 291 C11 H19 N1 O8 RESIDUE 292 39 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 N9 CONECT N7 3 C6 N8 H7 CONECT N8 2 C4 N7 CONECT N9 3 C6 C10 H9 CONECT C10 3 N9 C11 O22 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 C21 H18 CONECT C19 3 C14 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 H21 CONECT O22 1 C10 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 292 39 HETSYN 292 PNU-292137 INHIBITOR HETNAM 292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI HETNAM 2 292 DE FORMUL 292 C18 H17 N3 O1 RESIDUE 293 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET 293 27 HETSYN 293 2-deoxy-L-glycero-D-manno-heptose HETNAM 293 (2S,4R,5S,6R)-6-((S)-1,2-dihydroxyethyl)tetrahydro-2H-p HETNAM 2 293 yran-2,4,5-triol FORMUL 293 C7 H14 O6 RESIDUE 294 48 CONECT C10 4 C5 C9 H10 H10A CONECT C14 3 C15 C19 S11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 C26 O20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 F28 F29 F30 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C10 C3 C6 S11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 4 C10 O8 H9 H9A CONECT S11 4 C14 C5 O12 O13 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O20 2 C17 C21 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 END HET 294 48 HETNAM 294 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulf HETNAM 2 294 onyl)tetrahydro-2H-pyran-4-carboxamide FORMUL 294 C19 H18 F3 N1 O6 S1 RESIDUE 295 23 CONECT C1 3 C C2 H1 CONECT C 3 C1 C5 H CONECT C5 3 C C4 F1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C6 CONECT C6 4 C2 O4 C7 H6 CONECT O4 2 C6 HO4 CONECT C7 4 C6 C8 O3 H7 CONECT C8 3 C7 O1 O CONECT O1 1 C8 CONECT O 2 C8 HO CONECT O3 2 C7 HO3 CONECT F1 1 C5 CONECT H1 1 C1 CONECT H 1 C CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HO 1 O CONECT HO3 1 O3 END HET 295 23 HETNAM 295 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid FORMUL 295 C9 H9 F1 O4 RESIDUE 296 27 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 C9 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 HN10 HN1A CONECT C11 4 C9 C12 F1 F2 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT F1 1 C11 CONECT F2 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HO14 1 O14 END HET 296 27 HETNAM 296 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic HETNAM 2 296 acid FORMUL 296 C10 H11 F2 N1 O3 RESIDUE 297 42 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 HN14 HN1B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT HN1B 1 N14 END HET 297 42 HETNAM 297 dodecane-1,12-diamine FORMUL 297 C12 H28 N2 RESIDUE 298 34 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 298 34 HETNAM 298 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylid HETNAM 2 298 ene]butane-1,4-diamine FORMUL 298 C12 H20 N2 RESIDUE 299 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 O13 CONECT C6 3 C1 C5 C12 CONECT C7 4 C2 H71 H72 H73 CONECT C11 3 C4 O20 H11 CONECT C12 3 C6 O22 H12 CONECT O13 2 C5 P14 CONECT P14 4 O13 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT O20 1 C11 CONECT O22 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 xxCONECT H15 1 O15 xxCONECT H16 1 O16 END HET 299 25 HETSYN 299 RU78299 HETNAM 299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 299 C9 H9 O6 P1 RESIDUE 29A 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 N14 CONECT C10 3 C9 C11 CL23 CONECT C11 3 C10 N12 O24 CONECT N12 3 C11 C13 C15 CONECT C13 3 N12 N14 H13 CONECT N14 2 C9 C13 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C26 CONECT C20 3 C15 C19 H20 CONECT F21 1 C2 CONECT F22 1 C4 CONECT CL23 1 C10 CONECT O24 1 C11 CONECT C25 4 C16 H25 H25A H25B CONECT C26 3 C19 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT HN28 1 N28 CONECT HO31 1 O31 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET 29A 49 HETNAM 29A 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin- HETNAM 2 29A 1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide FORMUL 29A C21 H18 Cl1 F2 N3 O4 RESIDUE 29B 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 N10 CONECT N10 3 N9 C11 HN10 CONECT C11 3 C7 N10 H11 CONECT C12 3 C8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F18 1 C2 CONECT HN10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET 29B 28 HETNAM 29B 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine FORMUL 29B C14 H10 F1 N3 RESIDUE 29E 40 CONECT C 4 N H1 H2 H3 CONECT N 3 C C1 H4 CONECT C1 4 N C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C14 O H10 CONECT C14 3 C3 S C15 CONECT S 2 C14 C17 CONECT C17 3 S C16 H11 CONECT C16 3 C17 C15 H12 CONECT C15 3 C14 C16 H13 CONECT O 2 C3 C4 CONECT C4 3 O C13 C5 CONECT C13 3 C4 C12 C8 CONECT C12 3 C13 C11 H14 CONECT C11 3 C12 C10 H15 CONECT C10 3 C11 C9 H16 CONECT C9 3 C10 C8 H17 CONECT C8 3 C13 C9 C7 CONECT C7 3 C8 C6 H18 CONECT C6 3 C7 C5 H19 CONECT C5 3 C4 C6 H20 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C17 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C6 CONECT H20 1 C5 END HET 29E 40 HETNAM 29E (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)p HETNAM 2 29E ropan-1-amine FORMUL 29E C18 H19 N1 O1 S1 RESIDUE 29F 39 CONECT C 4 C1 H HA HB CONECT N 3 C10 C11 HN CONECT O 1 C11 CONECT C1 4 C C2 C3 C4 CONECT N1 2 C10 C17 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 H3 H3A H3B CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 N N1 C7 CONECT C11 3 N O C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N1 C12 C16 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 29F 39 HETNAM 29F 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one FORMUL 29F C18 H18 N2 O1 RESIDUE 29J 44 CONECT O1 2 C5 H1 CONECT C5 4 O1 C C4 C6 CONECT C 4 C5 C1 H2 H3 CONECT C4 4 C5 C3 H4 H5 CONECT C3 4 C4 C2 H6 H7 CONECT C2 4 C3 C1 H8 H9 CONECT C1 4 C C2 H10 H11 CONECT C6 4 C5 C13 C7 H12 CONECT C13 4 C6 N H13 H14 CONECT N 3 C13 C15 C14 CONECT C15 4 N H16 H17 H18 CONECT C14 4 N H19 H20 H21 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H22 CONECT C11 3 C12 C10 H23 CONECT C10 3 C11 O C9 CONECT O 2 C10 H24 CONECT C9 3 C10 C8 H25 CONECT C8 3 C7 C9 H26 CONECT H1 1 O1 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C6 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 O CONECT H25 1 C9 CONECT H26 1 C8 END HET 29J 44 HETNAM 29J 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl] HETNAM 2 29J phenol FORMUL 29J C16 H25 N1 O2 RESIDUE 29K 63 CONECT C10 3 C02 C09 C11 CONECT C13 3 C12 C14 N21 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H1 CONECT C20 3 C15 C19 H2 CONECT C22 4 N21 C23 H3 H4 CONECT C24 4 C23 C25 H5 H6 CONECT C28 3 N27 C29 C33 CONECT O01 1 C02 CONECT C02 3 C10 O01 N03 CONECT N03 3 C02 C04 H7 CONECT C04 4 N03 C05 C09 H8 CONECT C05 4 C04 C06 H9 H10 CONECT C06 4 C05 C07 C08 H11 CONECT C07 4 C06 H12 H13 H14 CONECT C08 4 C06 H15 H16 H17 CONECT C09 3 C10 C04 C14 CONECT C11 3 C10 C12 C33 CONECT C12 3 C13 C11 N27 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 C17 N21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N21 3 C13 C22 C16 CONECT C23 4 C22 C24 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 H24 H25 CONECT N27 3 C28 C12 H27 CONECT C29 3 C28 C30 H28 CONECT C30 3 C29 C31 H29 CONECT C31 3 C30 C32 H30 CONECT C32 3 C31 C33 H31 CONECT C33 3 C28 C11 C32 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 N03 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C07 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H25 1 N26 CONECT H27 1 N27 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C32 END HET 29K 63 HETNAM 29K (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tet HETNAM 2 29K rahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one FORMUL 29K C28 H30 N4 O1 RESIDUE 29Q 33 CONECT CL 1 C13 CONECT C13 3 CL C12 C14 CONECT C12 3 C13 C11 H1 CONECT C11 3 C12 C10 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C10 H4 CONECT C10 3 C11 C15 C CONECT C 4 C10 O C5 N CONECT O 2 C H5 CONECT C5 3 C C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C5 C9 C1 CONECT C1 3 C4 N N1 CONECT N 3 C C1 C3 CONECT C3 4 N C2 H10 H12 CONECT C2 4 C3 N1 H11 H13 CONECT N1 2 C1 C2 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 O CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C2 END HET 29Q 33 HETNAM 29Q (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]is HETNAM 2 29Q oindol-5-ol FORMUL 29Q C16 H13 Cl1 N2 O1 RESIDUE 29R 50 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C31 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C11 CONECT C11 4 N9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H17 CONECT C31 4 N2 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT H17 1 O17 CONECT H37 1 O37 END HET 29R 50 HETNAM 29R 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE FORMUL 29R C16 H24 N5 O5 1+ RESIDUE 29T 45 CONECT C10 3 C14 C0V H1 CONECT C11 3 C14 N0W H2 CONECT C14 3 C10 C11 C16 CONECT C16 2 C14 N19 CONECT C00 3 C01 C05 H3 CONECT C01 3 C00 C02 H4 CONECT C02 3 C01 C03 H5 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT O0A 2 C04 C0C CONECT C0C 3 O0A C0V C0Z CONECT C0V 3 C10 C0C N0W CONECT N0W 3 C11 C0V C0X CONECT C0X 3 N0W C0Y H7 CONECT C0Y 3 C0X C0Z H8 CONECT C0Z 3 C0C C0Y H9 CONECT N19 1 C16 CONECT O0B 2 C05 C0D CONECT C0D 4 O0B C0E H10 H11 CONECT C0E 4 C0D N0H H12 H13 CONECT N0H 3 C0E C0K C0P CONECT C0K 3 N0H N0M O0Q CONECT N0M 3 C0K C0N H14 CONECT C0N 3 N0M C0O O0S CONECT C0O 3 C0N C0P H15 CONECT C0P 3 N0H C0O H16 CONECT O0Q 1 C0K CONECT O0S 1 C0N CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C00 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C0X CONECT H8 1 C0Y CONECT H9 1 C0Z CONECT H10 1 C0D CONECT H11 1 C0D CONECT H12 1 C0E CONECT H13 1 C0E CONECT H14 1 N0M CONECT H15 1 C0O CONECT H16 1 C0P END HET 29T 45 HETNAM 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy HETNAM 2 29T ]phenoxy}indolizine-2-carbonitrile FORMUL 29T C21 H16 N4 O4 RESIDUE 29U 49 CONECT N13 3 C5 HN13 HN1A CONECT C5 4 N13 C14 C33 H5 CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT C33 4 C5 C48 H33 H33A CONECT C48 4 C33 H48 H48A H48B CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H5 1 C5 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 29U 49 HETNAM 29U 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-pr HETNAM 2 29U olinamide FORMUL 29U C17 H25 N5 O2 RESIDUE 29Y 53 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H13 CONECT C10 3 C5 C9 H14 CONECT C11 4 C8 C13 C14 H12 CONECT C13 4 C11 C14 H16 H17 CONECT C14 4 C11 C13 C16 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 3 N18 N20 S27 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H21 CONECT C26 3 C21 C25 S27 CONECT S27 2 C19 C26 CONECT C28 3 C24 C29 C33 CONECT C29 3 C28 N30 H22 CONECT N30 3 C29 N32 H31 CONECT N32 2 N30 C33 CONECT C33 3 C28 N32 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H12 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H15 1 C14 CONECT H18 1 N18 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C29 CONECT H31 1 N30 CONECT H23 1 C33 END HET 29Y 53 HETNAM 29Y (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-py HETNAM 2 29Y razol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxami HETNAM 3 29Y de FORMUL 29Y C23 H23 N5 O1 S1 RESIDUE 29Z 55 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C5 C9 H13 CONECT C11 4 C8 C12 C13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C11 C12 C14 H17 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H18 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT C26 3 C22 C27 C31 CONECT C27 3 C26 C28 H22 CONECT C28 3 C27 C29 H23 CONECT C29 3 C28 N30 H24 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 N16 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C31 END HET 29Z 55 HETNAM 29Z (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyrid HETNAM 2 29Z in-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide FORMUL 29Z C25 H24 N4 O1 S1 RESIDUE 2A0 42 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 H11 H12 H13 CONECT N2 3 C2 C7 H14 CONECT C7 4 N2 C C9 H15 CONECT C 3 C7 O OXT CONECT O 1 C CONECT C9 4 C7 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 H22 H23 H24 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 N2 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT HXT 1 OXT CONECT H2 1 N END HET 2A0 42 HETNAM 2A0 N-[(2S)-2-aminohexyl]-L-norleucine FORMUL 2A0 C12 H26 N2 O2 RESIDUE 2A1 14 CONECT C1 4 O1 C2 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C2 H3 H3A H3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 2A1 14 HETNAM 2A1 (2S)-2-aminopropan-1-ol FORMUL 2A1 C3 H9 N1 O1 RESIDUE 2A2 38 CONECT C1 4 SD C15 H1 H1A CONECT SD 2 C1 HSD CONECT C15 4 C1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT C25 3 N22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL99 CONECT C30 3 C25 C29 H30 CONECT CL99 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HSD 1 SD CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 2A2 38 HETNAM 2A2 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thio HETNAM 2 2A2 l FORMUL 2A2 C14 H19 Cl1 N2 O1 S1 RESIDUE 2A3 14 CONECT C1 4 O1 C2 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C2 H3 H3A H3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 2A3 14 HETNAM 2A3 (2R)-2-aminopropan-1-ol FORMUL 2A3 C3 H9 N1 O1 RESIDUE 2A5 48 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 2 PB HO1B CONECT O3B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C01 C3' H2' CONECT C01 4 C2' C02 H01 H01A CONECT C02 4 C01 O01 H02 H02A CONECT O01 2 C02 HO01 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO1B 1 O1B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HO01 1 O01 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 2A5 48 HETNAM 2A5 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen d HETNAM 2 2A5 iphosphate) FORMUL 2A5 C12 H19 N5 O10 P2 RESIDUE 2A6 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 2A6 45 HETNAM 2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE FORMUL 2A6 C18 H21 N5 O1 RESIDUE 2A7 18 CONECT C7 4 O3 H71C H72C H73C CONECT O3 2 C7 C6 CONECT C6 3 O3 C5 C4 CONECT C5 3 C6 C3 H5 CONECT C3 3 C5 O1 C1 CONECT O1 2 C3 H1 CONECT C1 3 C3 C2 HA CONECT C2 3 C1 C4 O8 CONECT C4 3 C6 C2 H4 CONECT O8 2 C2 H8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H8 1 O8 END HET 2A7 18 HETNAM 2A7 5-METHOXY-BENZENE-1,3-DIOL FORMUL 2A7 C7 H8 O3 RESIDUE 2A8 42 CONECT NAA 3 CAR HAA1 HAA2 CONECT OAB 1 CAQ CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAD CA0 CAT CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 CAN CAS HAK CONECT CAL 3 CAO CAS HAL CONECT CAM 3 CAG CAV HAM CONECT CAN 3 CAK CA1 CAU CONECT CAO 3 CAL CAU HAO CONECT CA0 4 CAI CA1 HA01 HA02 CONECT NAP 3 CAS CAV HAP CONECT CAQ 3 OAB CAT CAU CONECT CA1 4 CAN CA0 HA11 HA12 CONECT CAR 3 NAA CAH CAV CONECT CAS 3 CAK CAL NAP CONECT CAT 3 CAI CAJ CAQ CONECT CAU 3 CAN CAO CAQ CONECT CAV 3 CAM NAP CAR CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HAP 1 NAP END HET 2A8 42 HETNAM 2A8 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE FORMUL 2A8 C21 H18 N2 O1 RESIDUE 2A9 21 CONECT O7 2 C11 H7 CONECT C11 4 O7 C6 H111 H112 CONECT C6 3 C11 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 O6 CONECT O8 2 C2 H8 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O6 2 C3 C10 CONECT C10 4 O6 H101 H102 H103 CONECT H7 1 O7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H8 1 O8 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 2A9 21 HETNAM 2A9 5-(HYDROXYMETHYL)-2-METHOXYPHENOL FORMUL 2A9 C8 H10 O3 RESIDUE 2AA 75 CONECT C13 4 N5 H131 H132 H133 CONECT N5 3 C13 C12 C11 CONECT C12 4 N5 H121 H122 H123 CONECT C11 3 N5 C10 C6' CONECT C10 3 C11 C9' H10 CONECT C9' 3 C10 C8' H9' CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' C2' CONECT C6' 3 C11 C7' C5' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C7' C3' S1 CONECT S1 4 C2' O3' O4' N4 CONECT O3' 1 S1 CONECT O4' 1 S1 CONECT N4 3 S1 C1' HN4 CONECT C1' 4 N4 C9 H1'1 H1'2 CONECT C9 4 C1' O2' H91 H92 CONECT O2' 2 C9 P2 CONECT P2 4 O2' O1' O9 O8 CONECT O1' 1 P2 CONECT O9 2 P2 HO9 CONECT O8 2 P2 P1 CONECT P1 4 O8 O7 O6 O5 CONECT O7 1 P1 CONECT O6 2 P1 HO6 CONECT O5 2 P1 C14 CONECT C14 4 O5 C8 H141 H142 CONECT C8 4 C14 O2 C7 H8 CONECT O2 2 C8 C5 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C7 O3 C5 H6 CONECT O3 2 C6 HO3 CONECT C5 4 O2 C6 N3 H5 CONECT N3 3 C5 C4 C1 CONECT C4 3 N3 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C1 CONECT C1 3 N3 N1 O1 CONECT O1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN4 1 N4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 xxCONECT HO9 1 O9 xxCONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2AA 75 HETNAM 2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY HETNAM 2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT FORMUL 2AA C23 H31 N5 O13 P2 S1 RESIDUE 2AB 23 CONECT C1 4 C2 N9 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C7 CONECT N9 3 C1 HN91 HN92 CONECT S10 3 C6 O12 O11 CONECT O12 2 S10 H12 CONECT O11 1 S10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 CONECT H7 1 C7 CONECT H8 1 C8 END HET 2AB 23 HETNAM 2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID FORMUL 2AB C8 H11 N1 O2 S1 RESIDUE 2AC 18 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C8 4 C5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2AC 18 HETNAM 2AC 2-AMINO-P-CRESOL FORMUL 2AC C7 H9 N1 O1 RESIDUE 2AD 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' N H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C2' HN1 HN2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AD 33 HETNAM 2AD 2'-AMINO-2'-DEOXYADENOSINE FORMUL 2AD C10 H14 N6 O3 RESIDUE 2AE 18 CONECT C1 3 C6 C2 C CONECT C6 3 C1 C5 N2 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C 3 C1 O1 N CONECT O1 1 C CONECT N 3 C HN1 HN2 CONECT N2 3 C6 H21N H22N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AE 18 HETNAM 2AE 2-AMINO-BENZAMIDE FORMUL 2AE C7 H8 N2 O1 RESIDUE 2AF 15 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2AF 15 HETNAM 2AF 2-AMINOPHENOL FORMUL 2AF C6 H7 N1 O1 RESIDUE 2AG 17 CONECT C1A 3 C1E H1A H1AA CONECT C1E 3 C1A CB H1E CONECT CB 4 C1E CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1E 1 C1E CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET 2AG 17 HETSYN 2AG L-allylglycine HETNAM 2AG (2S)-2-aminopent-4-enoic acid FORMUL 2AG C5 H9 N1 O2 RESIDUE 2AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C96 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C94 C96 H95 CONECT C96 3 C81 C95 N97 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H95 1 C95 CONECT H98 1 C98 END HET 2AH 95 HETNAM 2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 2AH ACID METHYL ESTER FORMUL 2AH C39 H45 N5 O6 RESIDUE 2AI 11 CONECT CG 3 CD2 ND1 HG CONECT CD2 3 CG NE2 HD2 CONECT NE2 2 CD2 CE1 CONECT CE1 3 NE2 ND1 NT CONECT ND1 3 CG CE1 HND1 CONECT NT 3 CE1 HNT HNTA CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HND1 1 ND1 CONECT HNT 1 NT CONECT HNTA 1 NT END HET 2AI 11 HETNAM 2AI 1H-imidazol-2-amine FORMUL 2AI C3 H5 N3 RESIDUE 2AL 15 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 2 C4 C8 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 2AL 15 HETSYN 2AL ALLANTOIN HETNAM 2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA FORMUL 2AL C4 H4 N4 O3 RESIDUE 2AM 37 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2AM 37 HETNAM 2AM ADENOSINE-2'-MONOPHOSPHATE FORMUL 2AM C10 H14 N5 O7 P1 RESIDUE 2AN 34 CONECT C1 3 C2 N C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT N 3 C1 C11 HN CONECT S 4 C9 O1 O2 O3 CONECT C9 3 C8 S C10 CONECT C10 3 C1 C5 C9 CONECT C11 3 N C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO3 1 O3 END HET 2AN 34 HETNAM 2AN 8-ANILINO-1-NAPHTHALENE SULFONATE FORMUL 2AN C16 H13 N1 O3 S1 RESIDUE 2AO 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET 2AO 23 HETNAM 2AO (2S)-2-AMINOHEXAN-1-OL FORMUL 2AO C6 H15 N1 O1 RESIDUE 2AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 N CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N 3 C2 HN1A HN2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N END HET 2AP 14 HETNAM 2AP 2-AMINOPYRIDINE FORMUL 2AP C5 H7 N2 1+ RESIDUE 2AQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N11 CONECT N11 2 C2 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 2AQ 19 HETSYN 2AQ 2-AMINOQUINOLINE HETNAM 2AQ QUINOLIN-2-AMINE FORMUL 2AQ C9 H8 N2 RESIDUE 2AR 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' CX' C3' H4' CONECT CX' 4 C4' C1' HX'1 HX'2 CONECT C1' 4 CX' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT HX'1 1 CX' CONECT HX'2 1 CX' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2AR 38 HETSYN 2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS HETSYN 2 2AR PHATE HETNAM 2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE FORMUL 2AR C11 H16 N5 O5 P1 RESIDUE 2AS 19 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG C4 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HD2 CONECT C4 4 CB H4 H4A H4B CONECT OD2 1 CG CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HD2 1 OD1 CONECT HXT 1 OXT END HET 2AS 19 HETNAM 2AS (2S,3S)-3-methyl-aspartic acid FORMUL 2AS C5 H9 N1 O4 RESIDUE 2AT 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 3 CB' CD' HC' CONECT CD' 3 CC' HD'1 HD'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET 2AT 44 HETNAM 2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2AT C13 H19 N2 O9 P1 RESIDUE 2AU 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 O5' OP2 CONECT OP1 2 P H1P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' N2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N2' 3 C2' HA1 H2'' xxCONECT H1P1 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 N2' CONECT H2'' 1 N2' CONECT OP2 2 P H2P1 xxCONECT H2P1 1 OP2 END HET 2AU 35 HETNAM 2AU 2'-AMINOURIDINE FORMUL 2AU C9 H14 N3 O8 P1 RESIDUE 2AY 61 CONECT N1 3 S2 C6 H1 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 H2 H3 H4 CONECT C6 3 N1 C7 C16 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 O12 C17 CONECT O12 2 C11 C13 CONECT C13 3 O12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C9 C13 C16 CONECT C16 3 C6 C15 H8 CONECT C17 3 C11 C18 C22 CONECT C18 3 C17 C19 O35 CONECT C19 3 C18 C20 C31 CONECT C20 3 C19 C21 H9 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H10 CONECT C23 3 C21 C24 C30 CONECT C24 3 C23 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C28 H11 CONECT C28 3 N26 C29 H12 CONECT C29 3 C28 C30 H13 CONECT C30 3 C23 C29 H14 CONECT C31 4 C19 C32 C33 C34 CONECT C32 4 C31 H15 H16 H17 CONECT C33 4 C31 H18 H19 H20 CONECT C34 4 C31 H21 H22 H23 CONECT O35 2 C18 C36 CONECT C36 4 O35 H24 H25 H26 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 N26 CONECT H12 1 C28 CONECT H13 1 C29 CONECT H14 1 C30 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 END HET 2AY 61 HETNAM 2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi HETNAM 2 2AY n-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonam HETNAM 3 2AY ide FORMUL 2AY C26 H26 N2 O6 S1 RESIDUE 2AZ 66 CONECT C1 4 C4 C6 H11 H12 CONECT C9 4 C11 C4 N38 H9 CONECT C11 3 C9 N12 N22 CONECT C14 3 C15 C21 N13 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C18 H16 CONECT C21 3 C14 N22 O37 CONECT C27 3 C26 C29 H27 CONECT C31 3 C33 C29 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C26 H35 CONECT C4 4 C1 C9 C6 H4 CONECT C6 4 C1 C4 H61A H62 CONECT N12 2 C11 N13 CONECT N13 3 C14 N12 C18 CONECT C18 3 C16 N13 H18 CONECT CL2 1 C15 CONECT N22 3 C11 C21 C23 CONECT C23 4 N22 C26 H231 H232 CONECT C26 3 C27 C35 C23 CONECT C29 3 C27 C31 H29 CONECT O37 1 C21 CONECT N38 3 C9 C39 C51 CONECT C39 4 N38 C42 H391 H392 CONECT C42 4 C39 C45 H421 H422 CONECT C45 4 C42 N48 H451 H452 CONECT N48 3 C45 H481 H482 CONECT C51 3 N38 O52 C53 CONECT O52 1 C51 CONECT C53 3 C51 C54 C61 CONECT C54 3 C53 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C56 C59 C63 CONECT C59 3 C58 C61 H59 CONECT C61 3 C53 C59 H61 CONECT C63 4 C58 H631 H632 H633 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H4 1 C4 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 N48 CONECT H482 1 N48 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 END HET 2AZ 66 HETNAM 2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D HETNAM 2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME HETNAM 3 2AZ THYL]-4-METHYLBENZAMIDE FORMUL 2AZ C28 H30 Cl1 N5 O2 RESIDUE 2B4 22 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C6 3 C1 C5 O7 CONECT C3 3 C2 C4 BR1 CONECT C9 3 C8 O10 O11 CONECT C12 3 C8 O13 O14 CONECT C8 4 C9 C12 O7 H8 CONECT O10 1 C9 CONECT O13 1 C12 CONECT O11 2 C9 H11 CONECT O14 2 C12 H14 CONECT O7 2 C6 C8 CONECT BR1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H14 1 O14 END HET 2B4 22 HETNAM 2B4 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID FORMUL 2B4 C9 H7 Br1 O5 RESIDUE 2B5 46 CONECT C 3 O CA OXT CONECT N 3 CA CAV CBA CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAQ HAAA HAAB HAAC CONECT OAC 1 CAT CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CAU HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 3 CAF CAZ HAI CONECT CAJ 3 CAG CBA HAJ CONECT CAK 3 CAU CAY HAK CONECT CAL 3 CAV CAY HAL CONECT CAM 3 CAW CAX HAM CONECT CAN 4 NAP CAV HAN HANA CONECT NAP 3 CAN CAT HNAP CONECT OAQ 2 CAA CAU CONECT OAR 2 CAW CAZ CONECT CAT 3 OAC NAP CAW CONECT CAU 3 CAG CAK OAQ CONECT CAV 3 N CAL CAN CONECT CAW 3 CAM OAR CAT CONECT CAX 3 CAH CAM CAZ CONECT CAY 3 CAK CAL CBA CONECT CAZ 3 CAI OAR CAX CONECT CBA 3 N CAJ CAY CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP CONECT HOXT 1 OXT END HET 2B5 46 HETNAM 2B5 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-in HETNAM 2 2B5 dol-1-yl)acetic acid FORMUL 2B5 C21 H18 N2 O5 RESIDUE 2B7 51 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT N6 3 C7 C12 C5 CONECT C7 3 N6 C9 O8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 N15 CONECT C12 3 N6 C11 S13 CONECT C14 3 S13 N15 N16 CONECT C20 4 C21 N19 H9 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 H12 H13 CONECT C24 3 C23 C25 H14 CONECT C4 4 C2 C5 H15 H16 CONECT C5 4 N6 C4 H17 H18 CONECT O8 1 C7 CONECT S13 2 C12 C14 CONECT N15 2 C11 C14 CONECT N16 3 C14 C17 H19 CONECT C17 3 N16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 H20 CONECT C23 3 C9 C24 C28 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 N27 H22 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C10 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 N16 CONECT H20 1 N19 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C28 END HET 2B7 51 HETNAM 2B7 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro HETNAM 2 2B7 [1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea FORMUL 2B7 C20 H23 N5 O2 S1 RESIDUE 2BA 68 CONECT P 4 O1P O2P O5' O3'1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O1P1 O2P1 O5'1 CONECT O1P1 1 P1 CONECT O2P1 2 P1 H2OP CONECT O5'1 2 P1 C5'1 CONECT C5'1 4O5'1 C4'1 HC5' HC5A CONECT C4'1 4C5'1 O4'1 C3'1 HC4' CONECT O4'1 2C4'1 C1'1 CONECT C3'1 4C4'1 O3'1 C2'1 HC3' CONECT O3'1 2 P C3'1 CONECT C2'1 4C3'1 O2'1 C1'1 HC2' CONECT O2'1 2C2'1 HO2A CONECT C1'1 4O4'1 C2'1 N91 HC1' CONECT N91 3C1'1 C81 C41 CONECT C81 3 N91 N71 HC8 CONECT N71 2 C81 C51 CONECT C51 3 N71 C61 C41 CONECT C61 3 C51 N61 N11 CONECT N61 3 C61 H1N6 H1NA CONECT N11 2 C61 C21 CONECT C21 3 N11 N31 HC2 CONECT N31 2 C21 C41 CONECT C41 3 N91 C51 N31 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HC5' 1C5'1 CONECT HC5A 1C5'1 CONECT HC4' 1C4'1 CONECT HC3' 1C3'1 CONECT HC2' 1C2'1 CONECT HO2A 1O2'1 CONECT HC1' 1C1'1 CONECT HC8 1 C81 CONECT H1N6 1 N61 CONECT H1NA 1 N61 CONECT HC2 1 C21 xxCONECT H2P 1 O2P CONECT H2OP 1O2P1 END HET 2BA 68 HETSYN 2BA bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate HETNAM 2BA (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino HETNAM 2 2BA -9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1, HETNAM 3 2BA 3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetr HETNAM 4 2BA ol 5,12-dioxide FORMUL 2BA C20 H24 N10 O12 P2 RESIDUE 2BB 55 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 O3 C7 HN1 CONECT O1 2 C6 HO1 CONECT C2 4 C1 C3 C4 H2 CONECT N2 3 C8 C9 HN2 CONECT O2 1 C7 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C10 C11 C12 CONECT O3 2 N1 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C8 CONECT C5 4 C4 C6 C8 H5 CONECT O5 1 C10 CONECT C6 4 O1 C5 C7 H6 CONECT C7 3 N1 O2 C6 CONECT C8 3 N2 O4 C5 CONECT C9 4 N2 C10 C13 H9 CONECT C10 3 N3 O5 C9 CONECT C11 4 N3 H11 H11A H11B CONECT C12 4 N3 H12 H12A H12B CONECT C13 4 C9 C14 C15 C16 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 2BB 55 HETNAM 2BB (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpr HETNAM 2 2BB opyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 2BB C16 H31 N3 O5 RESIDUE 2BC 37 CONECT CAN 3 CAY CAV HAN CONECT CAY 3 CAN CAK CAX CONECT CAK 3 CAY CAH HAK CONECT CAH 3 CAK CAG HAH CONECT CAG 3 CAH CAJ HAG CONECT CAJ 3 CAG CAX HAJ CONECT CAX 3 CAY CAJ CAL CONECT CAL 3 CAX CAI HAL CONECT CAI 3 CAL CAV HAI CONECT CAV 3 CAN CAI CAQ CONECT CAQ 3 CAV OAA NAP CONECT OAA 1 CAQ CONECT NAP 3 CAQ NAO HNAP CONECT NAO 2 NAP CAF CONECT CAF 3 NAO CAU HAF CONECT CAU 3 CAF CAM CAT CONECT CAM 3 CAU CAR HAM CONECT CAR 3 CAM BRAD CAS CONECT BRAD 1 CAR CONECT CAS 3 CAR OAB CAW CONECT OAB 2 CAS HOAB CONECT CAW 3 CAS BRAE CAT CONECT BRAE 1 CAW CONECT CAT 3 CAU CAW OAC CONECT OAC 2 CAT HOAC CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HNAP 1 NAP CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 2BC 37 HETNAM 2BC N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]n HETNAM 2 2BC aphthalene-2-carbohydrazide FORMUL 2BC C18 H12 Br2 N2 O3 RESIDUE 2BD 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C6 C2 CAN CONECT CAN 4 N1 CAL CAO HAN CONECT CAL 3 CAN CAM HAL2 CONECT CAM 3 CAL HAM1 HAM2 CONECT CAO 4 CAN OAP HAO1 HAO2 CONECT OAP 2 CAO HAP CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HAN 1 CAN CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP 1 OAP CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BD 46 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO HETNAM 2 2BD SPHORIC ACID FORMUL 2BD C14 H19 N4 O8 P1 RESIDUE 2BE 31 CONECT CAJ 3 CAH CAT HAJ CONECT CAH 3 CAJ CAP HAH CONECT CAP 3 CAH CLAD CAI CONECT CLAD 1 CAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAJ CAK CAO CONECT CAO 3 CAT OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAU HAG CONECT CAU 3 CAG CAL CAR CONECT CAL 3 CAU CAS HAL CONECT CAS 3 CAL BRAE CAQ CONECT BRAE 1 CAS CONECT CAQ 3 CAS OAB CAV CONECT OAB 2 CAQ HOAB CONECT CAV 3 CAQ BRAF CAR CONECT BRAF 1 CAV CONECT CAR 3 CAU CAV OAC CONECT OAC 2 CAR HOAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 2BE 31 HETNAM 2BE 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)meth HETNAM 2 2BE ylidene]benzohydrazide FORMUL 2BE C14 H9 Br2 Cl1 N2 O3 RESIDUE 2BF 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 P N H7 CONECT C8 3 C9 C13 C19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C7 C19 HN CONECT C19 4 C8 N H191 H192 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 END HET 2BF 35 HETNAM 2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID FORMUL 2BF C14 H16 N1 O3 P1 RESIDUE 2BH 26 CONECT NP1 3 C02 HP12 HP11 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 B H09 CONECT B 4 C09 O11 O12 O13 CONECT O11 2 B H11 CONECT O12 2 B H12 CONECT O13 2 B H13 CONECT HP12 1 NP1 CONECT HP11 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H13 1 O13 END HET 2BH 26 HETSYN 2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID HETNAM 2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT HETNAM 2 2BH E(1-) FORMUL 2BH C6 H13 B1 N1 O5 1- RESIDUE 2BI 26 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 CL7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 CL8 CONECT C5 3 C4 C6 CL9 CONECT C6 3 C1 C5 H2 CONECT S7 4 C1 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 N12 C15 CONECT N12 2 C11 O13 CONECT O13 2 N12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C11 C14 H4 CONECT C16 4 C14 H5 H6 H7 CONECT CL7 1 C2 CONECT CL8 1 C4 CONECT CL9 1 C5 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 END HET 2BI 26 HETNAM 2BI 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulf HETNAM 2 2BI onamide FORMUL 2BI C10 H7 Cl3 N2 O3 S1 RESIDUE 2BJ 48 CONECT C1 3 C2 C6 C8 CONECT N1 3 O1 O2 C5 CONECT O1 1 N1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C8 C9 HN2 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 C3 C5 H4 CONECT O4 2 C7 HO4 CONECT C5 3 N1 C4 C6 CONECT O5 1 C8 CONECT C6 3 C1 C5 H6 CONECT O6 2 C13 C14 CONECT C7 3 C2 O3 O4 CONECT C8 3 C1 N2 O5 CONECT C9 3 N2 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 H12 CONECT C13 3 O6 C16 C22 CONECT C14 3 O6 C12 C15 CONECT C15 3 C9 C14 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C18 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C13 C20 H22 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 END HET 2BJ 48 HETNAM 2BJ 2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitroben HETNAM 2 2BJ zoic acid FORMUL 2BJ C22 H18 N2 O6 RESIDUE 2BK 42 CONECT C 3 CA O OT CONECT CG 4 CB H1 H2 H3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H4 H5 H6 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H7 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H8 H9 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H10 H11 CONECT C6 3 N1 C5 H12 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P H13 CONECT O3P 2 P H14 CONECT O4P 2 C5A P CONECT N 3 C4A CA H15 CONECT CA 4 C N CB H17 CONECT CB 4 CG CA OB H18 CONECT OB 2 CB H19 CONECT O 2 C H20 CONECT OT 1 C CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 C2A CONECT H5 1 C2A CONECT H6 1 C2A CONECT H7 1 O3 CONECT H8 1 C4A CONECT H9 1 C4A CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 C6 xxCONECT H13 1 O2P xxCONECT H14 1 O3P CONECT H15 1 N CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 OB CONECT H20 1 O END HET 2BK 42 HETNAM 2BK N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 2BK 4-yl}methyl)-L-allothreonine FORMUL 2BK C12 H19 N2 O8 P1 RESIDUE 2BL 38 CONECT C1 3 C2 O5 O6 CONECT C2 4 C1 C3 C5 HA CONECT C3 4 C2 C4 N1 HB CONECT C4 3 C3 O1 O2 CONECT C5 4 C2 C6 HD1 HD2 CONECT C6 4 C5 HE1 HE2 HE3 CONECT C7 3 C8 C9 S1 CONECT C8 3 C7 C10 HG1 CONECT C9 3 C7 C11 HG2 CONECT C10 3 C8 C12 HH1 CONECT C11 3 C9 C12 HH2 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 HJ1 HJ2 HJ3 CONECT O1 1 C4 CONECT O2 2 C4 HOB CONECT O3 1 S1 CONECT O4 1 S1 CONECT S1 4 C7 O3 O4 N1 CONECT N1 3 C3 S1 H16 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HD1 1 C5 CONECT HD2 1 C5 CONECT HE1 1 C6 CONECT HE2 1 C6 CONECT HE3 1 C6 CONECT HG1 1 C8 CONECT HG2 1 C9 CONECT HH1 1 C10 CONECT HH2 1 C11 CONECT HJ1 1 C13 CONECT HJ2 1 C13 CONECT HJ3 1 C13 CONECT HOB 1 O2 CONECT O5 1 C1 CONECT O6 2 C1 H17 CONECT H16 1 N1 CONECT H17 1 O6 END HET 2BL 38 HETNAM 2BL (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic ac HETNAM 2 2BL id FORMUL 2BL C13 H17 N1 O6 S1 RESIDUE 2BM 5 CONECT C 4 BR1 BR2 H1 H2 CONECT BR1 1 C CONECT BR2 1 C CONECT H1 1 C CONECT H2 1 C END HET 2BM 5 HETNAM 2BM DIBROMOMETHANE FORMUL 2BM C1 H2 Br2 RESIDUE 2BN 27 CONECT C2 4 N3 C7 C8 C11 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT HN3 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 2BN 27 HETNAM 2BN (1R,4S)-2-AZABORNANE FORMUL 2BN C9 H17 N1 RESIDUE 2BO 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H1 H2 H3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H4 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H5 H6 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H7 H8 CONECT C6 3 N1 C5 H9 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P H10 CONECT O3P 2 P H11 CONECT O4P 2 C5A P CONECT N 3 C4A CA H12 CONECT CA 4 N CB C H14 CONECT CB 4 CA OB CG H15 CONECT OB 2 CB H16 CONECT C 3 CA O OT CONECT O 2 C H17 CONECT OT 1 C CONECT CG 4 CB H18 H19 H20 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C2A CONECT H4 1 O3 CONECT H5 1 C4A CONECT H6 1 C4A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C6 xxCONECT H10 1 O2P xxCONECT H11 1 O3P CONECT H12 1 N CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 OB CONECT H17 1 O CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 CG END HET 2BO 42 HETNAM 2BO N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 2BO 4-yl}methyl)-L-threonine FORMUL 2BO C12 H19 N2 O8 P1 RESIDUE 2BP 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN9 1 N9 END HET 2BP 15 HETSYN 2BP 2-AMINOPURINE HETNAM 2BP 9H-purin-2-amine FORMUL 2BP C5 H5 N5 RESIDUE 2BQ 28 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H4 CONECT C7 4 C6 O4 C8 C9 CONECT O4 2 C7 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C9 4 C7 S H11 H12 CONECT S 4 C9 O1 O2 O3 CONECT O1 2 S H10 CONECT O2 1 S CONECT O3 1 S CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 O4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C9 CONECT H12 1 C9 CONECT H10 1 O1 END HET 2BQ 28 HETSYN 2BQ (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulf HETSYN 2 2BQ onic acid HETNAM 2BQ 2-hydroxysaclofen FORMUL 2BQ C9 H12 Cl1 N1 O4 S1 RESIDUE 2BR 13 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO3 1 O3 END HET 2BR 13 HETSYN 2BR BROMOPHENOL HETNAM 2BR 2-BROMOPHENOL FORMUL 2BR C6 H5 Br1 O1 RESIDUE 2BS 25 CONECT C1 3 O2 C4 O01 CONECT S1 2 C6 C7 CONECT C2 4 O2 C3 H2 H2A CONECT N2 2 C7 C8 CONECT O2 2 C1 C2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C1 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 S1 C5 C8 CONECT C7 3 S1 N2 N02 CONECT C8 3 N2 C6 C9 CONECT C9 3 C8 C10 H9 CONECT O01 1 C1 CONECT N02 3 C7 HN02 HN0A CONECT C10 3 C4 C9 H10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H10 1 C10 END HET 2BS 25 HETSYN 2BS 2-amino-benzothiazole-6-carboxylic acid ethyl ester HETNAM 2BS ethyl 2-amino-1,3-benzothiazole-6-carboxylate FORMUL 2BS C10 H10 N2 O2 S1 RESIDUE 2BT 49 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2BT 49 HETSYN 2BT 2'-O-BUTYL-5-METHYLURIDINE HETNAM 2BT 2'-O-BUTYL-THYMIDINE FORMUL 2BT C14 H23 N2 O9 P1 RESIDUE 2BU 51 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB12 HB11 CONECT CB2 4 CB1 OH2 CB3 HB2 CONECT OH2 2 CB2 HO2 CONECT CB3 4 CB2 OH3 CB4 HB3 CONECT OH3 2 CB3 HO3 CONECT CB4 4 CB3 OH4 HB41 HB42 CONECT OH4 2 CB4 HO4 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB12 1 CB1 CONECT HB11 1 CB1 CONECT HB2 1 CB2 CONECT HO2 1 OH2 CONECT HB3 1 CB3 CONECT HO3 1 OH3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HO4 1 OH4 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BU 51 HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO HETNAM 2 2BU NO PHOSPHORIC ACID FORMUL 2BU C14 H22 N5 O9 P1 RESIDUE 2BV 53 CONECT O1 1 P CONECT P 4 O1 O2 C12 C11 CONECT O2 2 P H1 CONECT C12 4 P C13 H2 H3 CONECT C13 4 C12 C18 C14 H4 CONECT C18 4 C13 C17 H5 H6 CONECT C17 4 C18 C16 H7 H8 CONECT C16 4 C17 C15 H9 H28 CONECT C15 4 C16 C14 H10 H29 CONECT C14 4 C13 C15 H11 H12 CONECT C11 4 P C10 H13 H14 CONECT C10 4 C11 O3 C9 H15 CONECT O3 2 C10 H16 CONECT C9 4 C10 N H17 H18 CONECT N 3 C9 C2 H19 CONECT C2 4 N C1 C3 H21 CONECT C1 4 C2 H22 H23 H24 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H25 CONECT C7 3 C8 C6 H26 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C5 3 C6 CL2 C4 CONECT CL2 1 C5 CONECT C4 3 C3 C5 H27 CONECT H1 1 O2 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 O3 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 N CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C8 CONECT H26 1 C7 CONECT H27 1 C4 CONECT H28 1 C16 CONECT H29 1 C15 END HET 2BV 53 HETSYN 2BV CGP 54626 HETNAM 2BV (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophe HETNAM 2 2BV nyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid FORMUL 2BV C18 H28 Cl2 N1 O3 P1 RESIDUE 2BW 34 CONECT O3 2 P H1 CONECT P 4 O3 O4 C6 C3 CONECT O4 1 P CONECT C6 4 P C7 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C3 4 P O2 O1 H11 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H12 H13 CONECT C5 4 C4 H14 H15 H16 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H17 H18 CONECT C1 4 C2 H19 H20 H21 CONECT H1 1 O3 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 END HET 2BW 34 HETSYN 2BW CGP 35348 HETNAM 2BW (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid FORMUL 2BW C8 H20 N1 O4 P1 RESIDUE 2BX 27 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C6 O3 H4 CONECT C6 4 C3 N H5 H6 CONECT N 3 C6 C5 H7 CONECT C5 4 N C8 C7 C4 CONECT C8 4 C5 H9 H10 H11 CONECT C7 4 C5 H12 H13 H14 CONECT C4 4 C5 O3 H15 H16 CONECT O3 2 C3 C4 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 N CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C4 CONECT H16 1 C4 END HET 2BX 27 HETSYN 2BX SCH50911 HETNAM 2BX [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid FORMUL 2BX C8 H15 N1 O3 RESIDUE 2BY 28 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H4 CONECT C7 4 C6 C8 C9 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C9 4 C7 P H11 H12 CONECT P 4 C9 O1 O3 O2 CONECT O1 2 P H13 CONECT O3 1 P CONECT O2 2 P H14 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C9 CONECT H12 1 C9 xxCONECT H13 1 O1 xxCONECT H14 1 O2 END HET 2BY 28 HETSYN 2BY [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid HETNAM 2BY phaclofen FORMUL 2BY C9 H13 Cl1 N1 O3 P1 RESIDUE 2BZ 35 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C20 C24 CONECT C10 3 C9 C11 H10 CONECT C13 3 C1 C14 N15 CONECT C20 3 C7 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C7 C23 CL25 CONECT C1 3 C13 C2 N8 CONECT C2 3 N3 C1 N16 CONECT N8 2 C6 C1 CONECT C9 3 C4 C10 H9 CONECT C11 3 C10 C12 N17 CONECT C12 3 C5 C11 H12 CONECT C14 4 C13 H14 H14A H14B CONECT N15 2 C13 N16 CONECT N16 2 C2 N15 CONECT N17 3 C11 O18 O19 CONECT O18 1 N17 CONECT O19 1 N17 CONECT C23 3 C22 C24 H23 CONECT CL25 1 C24 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H23 1 C23 END HET 2BZ 35 HETNAM 2BZ 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4] HETNAM 2 2BZ benzodiazepine FORMUL 2BZ C17 H10 Cl1 N5 O2 RESIDUE 2C0 26 CONECT CL 1 C8 CONECT C8 3 CL C7 C9 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C5 H4 CONECT C5 3 C6 C10 C2 CONECT C2 4 C5 C1 C3 H5 CONECT C1 4 C2 N H6 H7 CONECT N 3 C1 H8 H9 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 O2 O1 CONECT O2 2 C4 H13 CONECT O1 1 C4 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 O2 END HET 2C0 26 HETSYN 2C0 (3R)-4-amino-3-(4-chlorophenyl)butanoic acid HETNAM 2C0 baclofen FORMUL 2C0 C10 H12 Cl1 N1 O2 RESIDUE 2C1 49 CONECT N3 3 C5 S1 H1 CONECT C5 3 N3 N11 O20 CONECT C6 3 C15 N9 N11 CONECT C7 3 N12 N9 C16 CONECT C8 3 C13 C2 H2 CONECT C10 3 C13 S4 C23 CONECT N12 3 C7 C14 H3 CONECT C13 3 C8 C10 C25 CONECT C15 3 C6 C19 H4 CONECT C28 4 N22 H5 H6 H7 CONECT S1 4 N3 C2 O17 O18 CONECT C2 3 C8 S1 S4 CONECT S4 2 C10 C2 CONECT N9 2 C6 C7 CONECT N11 3 C5 C6 H8 CONECT C14 3 N12 O21 N22 CONECT C16 3 C7 C19 H9 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 C15 C16 BR1 CONECT O20 1 C5 CONECT O21 1 C14 CONECT N22 3 C28 C14 H10 CONECT C23 4 C10 C27 H11 H12 CONECT BR1 1 C19 CONECT C25 4 C13 H13 H14 H15 CONECT O26 2 C27 C29 CONECT C27 4 C23 O26 H16 H17 CONECT C29 4 O26 H18 H19 H20 CONECT H1 1 N3 CONECT H2 1 C8 CONECT H3 1 N12 CONECT H4 1 C15 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 N11 CONECT H9 1 C16 CONECT H10 1 N22 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 END HET 2C1 49 HETNAM 2C1 N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carb HETNAM 2 2C1 amoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonami HETNAM 3 2C1 de FORMUL 2C1 C16 H20 Br1 N5 O5 S2 RESIDUE 2C2 22 CONECT O10 2 C10 HO10 CONECT C10 3 O10 O11 C9 CONECT O11 1 C10 CONECT C9 4 C10 O8 O2 C8 CONECT O8 2 C9 HO8 CONECT O2 2 C9 C2 CONECT C2 3 O2 C1 C3 CONECT C1 3 C2 C7 C6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO10 1 O10 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2C2 22 HETNAM 2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID FORMUL 2C2 C10 H8 O4 RESIDUE 2C3 59 CONECT N3 2 C4 C2 CONECT C4 3 N3 N7 O5 CONECT C6 4 O5 H1 H2 H3 CONECT C8 3 N9 N7 C1 CONECT C10 3 O11 N9 C12 CONECT C13 3 C1 C12 H4 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C17 C21 CL2 CONECT C24 3 C19 O25 N26 CONECT C28 4 C27 C29 H7 H8 CONECT O11 1 C10 CONECT N9 3 C8 C10 H9 CONECT N7 2 C4 C8 CONECT O5 2 C4 C6 CONECT C2 3 N3 C1 H10 CONECT C1 3 C8 C13 C2 CONECT C12 3 C10 C13 C14 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H11 CONECT C18 3 C17 C19 H12 CONECT CL2 1 C22 CONECT C19 3 C20 C24 C18 CONECT O25 1 C24 CONECT N26 3 C24 C27 H13 CONECT C27 4 C28 N26 C31 H14 CONECT C29 4 C28 N30 H15 H16 CONECT N30 3 C29 H17 H18 CONECT C31 3 C27 C32 C37 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 CL3 C35 CONECT CL3 1 C33 CONECT C35 3 C33 C36 H21 CONECT C36 3 C35 C37 H22 CONECT C37 3 C31 C36 H23 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 N9 CONECT H10 1 C2 CONECT H11 1 N16 CONECT H12 1 C18 CONECT H13 1 N26 CONECT H14 1 C27 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 N30 CONECT H18 1 N30 CONECT H20 1 C32 CONECT H21 1 C35 CONECT H22 1 C36 CONECT H23 1 C37 END HET 2C3 59 HETNAM 2C3 N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl} HETNAM 2 2C3 -2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3- HETNAM 3 2C3 d]pyrimidine-6-carboxamide FORMUL 2C3 C25 H22 Cl2 N6 O4 RESIDUE 2C4 40 CONECT N3 2 C4 C2 CONECT C4 3 N3 N7 O5 CONECT C6 4 O5 H1 H2 H3 CONECT C8 3 N9 N7 C1 CONECT C10 3 O11 N9 C12 CONECT C13 3 C1 C12 H4 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C17 C21 CL2 CONECT C24 3 C19 O25 O26 CONECT O11 1 C10 CONECT N9 3 C8 C10 H7 CONECT N7 2 C4 C8 CONECT O5 2 C4 C6 CONECT C2 3 N3 C1 H8 CONECT C1 3 C8 C13 C2 CONECT C12 3 C10 C13 C14 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H9 CONECT C18 3 C17 C19 H10 CONECT CL2 1 C22 CONECT C19 3 C20 C24 C18 CONECT O25 1 C24 CONECT O26 2 C24 C27 CONECT C27 4 O26 H11 H12 H13 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 N9 CONECT H8 1 C2 CONECT H9 1 N16 CONECT H10 1 C18 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C27 END HET 2C4 40 HETNAM 2C4 methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[ HETNAM 2 2C4 2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate FORMUL 2C4 C17 H13 Cl1 N4 O5 RESIDUE 2C5 50 CONECT O2 2 C38 C1 CONECT C38 4 O2 C40 C12 HC38 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 HC46 CONECT C47 3 C40 C46 HC47 CONECT C52 3 C53 C2 HC52 CONECT C53 3 C52 CL1 C7 CONECT CL1 1 C53 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 C13 CONECT C4 3 C2 C3 HC4 CONECT C1 4 O2 C11 HC11 HC12 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C38 C10 N4 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT N2 2 C11 C6 CONECT C11 3 C1 N2 C13 CONECT C13 3 C3 C11 C14 CONECT C14 3 C13 C17 HC14 CONECT C17 3 C14 C6 C9 CONECT C6 3 N2 C17 CL2 CONECT C9 2 C17 N5 CONECT N5 1 C9 CONECT CL2 1 C6 CONECT HC38 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC46 1 C46 CONECT HC47 1 C47 CONECT HC52 1 C52 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC14 1 C14 END HET 2C5 50 HETNAM 2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET HETNAM 2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE FORMUL 2C5 C25 H17 Cl2 N5 O1 RESIDUE 2C7 45 CONECT CAE 4 CAA CAF HAE HAEA CONECT CAA 4 CAE CAB HAA HAAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAG HAD HADA CONECT CAG 4 CAD CAF HAG HAGA CONECT CAF 4 CAE CAG CAH HAF CONECT CAH 4 CAF CAI HAH HAHA CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAK HAJ CONECT SAP 4 CAI OAO OAW CAQ CONECT OAO 1 SAP CONECT OAW 1 SAP CONECT CAQ 3 SAP CAR CAK CONECT CAR 3 CAQ CAS HAR CONECT CAK 3 CAJ CAQ CAL CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAS HAM CONECT CAS 3 CAR CAM OAT CONECT OAT 2 CAS SAU CONECT SAU 4 OAT OAA OAN NAV CONECT OAA 1 SAU CONECT OAN 1 SAU CONECT NAV 3 SAU HNAV HNAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAV 1 NAV CONECT HNAA 1 NAV END HET 2C7 45 HETNAM 2C7 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl HETNAM 2 2C7 sulfamate FORMUL 2C7 C16 H21 N1 O5 S2 RESIDUE 2CA 67 CONECT S1 4 O1 O2 C23 N05 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 1 C8 CONECT O5 1 C14 CONECT O6 2 C15 C21 CONECT N2 3 C8 C01 HN2 CONECT N3 3 C9 C14 HN3 CONECT N4 2 C23 C27 CONECT C8 3 O4 N2 C9 CONECT C9 4 N3 C8 C10 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 3 O5 N3 C15 CONECT C15 3 O6 C14 C16 CONECT C16 3 C15 C22 H16 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 C22 CONECT C22 3 C16 C17 C21 CONECT C23 3 S1 N4 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 H27 CONECT C01 4 N2 C02 C07 H01 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 S1 C04 C06 CONECT C06 4 N05 C07 H061 H062 CONECT O08 1 C07 CONECT C07 3 C01 C06 O08 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 END HET 2CA 67 HETNAM 2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-( HETNAM 2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE FORMUL 2CA C26 H30 N4 O6 S1 RESIDUE 2CB 57 CONECT CAN 4 CAL NAZ HAN1 HAN2 CONECT CAL 4 CAN NAY HAL1 HAL2 CONECT NAY 3 CAL CAC CAM CONECT CAC 4 NAY HAC1 HAC2 HAC3 CONECT CAM 4 NAY CAO HAM1 HAM2 CONECT CAO 4 CAM NAZ HAO1 HAO2 CONECT NAZ 3 CAN CAO CAK CONECT CAK 4 NAZ CAJ HAK1 HAK2 CONECT CAJ 4 CAK NAR HAJ1 HAJ2 CONECT NAR 3 CAJ CAU HAR CONECT CAU 3 NAR CAG NAP CONECT CAG 3 CAU CAH HAG CONECT CAH 3 CAG CAV HAH CONECT NAP 2 CAU CAI CONECT CAI 3 NAP CAV HAI CONECT CAV 3 CAH CAI SBB CONECT SBB 4 CAV OAE OAF NAS CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT NAS 3 SBB CAX HAS CONECT CAX 3 NAS CAW CAT CONECT CAW 3 CAX CAB NBA CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT NBA 3 CAW CAD NAQ CONECT CAD 4 NBA HAD1 HAD2 HAD3 CONECT NAQ 2 NBA CAT CONECT CAT 3 CAX NAQ CAA CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAR 1 NAR CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAS 1 NAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 2CB 57 HETNAM 2CB 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRI HETNAM 2 2CB METHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE FORMUL 2CB C18 H29 N7 O2 S1 RESIDUE 2CC 44 CONECT CL1 1 C16 CONECT C16 3 CL1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C11 CONECT C17 3 C16 C12 N2 CONECT N2 3 C17 C18 HN2 CONECT C18 3 N2 C11 H18 CONECT C11 3 C12 C18 C10 CONECT C10 3 C11 C9 C7 CONECT C9 3 C10 C26 N1 CONECT C26 3 C9 O28 O27 CONECT O28 1 C26 CONECT O27 2 C26 HO27 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C29 C7 CONECT C29 3 C8 O32 O30 CONECT O32 2 C29 HO32 CONECT O30 1 C29 CONECT C7 3 C10 C8 C6 CONECT C6 3 C7 C19 C5 CONECT C19 3 C6 N3 H19 CONECT N3 3 C19 C20 HN3 CONECT C20 3 N3 C5 C1 CONECT C5 3 C6 C20 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C20 C2 CL2 CONECT CL2 1 C1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HO27 1 O27 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN3 1 N3 END HET 2CC 44 HETSYN 2CC 11,11'-Dichlorochromopyrrolic Acid HETNAM 2CC 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarbox HETNAM 2 2CC ylic acid FORMUL 2CC C22 H13 Cl2 N3 O4 RESIDUE 2CD 60 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CLF 1 CAW CONECT CLG 1 CAX CONECT CAH 3 CAI C14 HAH CONECT CAI 3 CAH CAY HAI CONECT CAJ 3 CAW CAZ HAJ CONECT CAK 3 CAX CAZ HAK CONECT CAL 3 CAY CBA HAL CONECT CAN 4 CAP NAS HAN1 HAN2 CONECT CAM 4 CAO NAS HAM1 HAM2 CONECT CAP 4 CAN HAP1 HAP2 HAP3 CONECT CAO 4 CAM HAO1 HAO2 HAO3 CONECT NAR 2 CAU NBE CONECT NAS 3 CAN CAM C16 CONECT NAT 3 CBB SBF HAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CLF CAJ CBC CONECT CAX 3 CLG CAK CBC CONECT CAY 3 CAI CAL CAZ CONECT CAZ 3 CAJ CAK CAY CONECT CBA 3 CAL C14 C16 CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT C14 3 CAH CBA H14 CONECT NBE 3 CAC NAR CAV CONECT C16 4 NAS CBA H161 H162 CONECT SBF 4 OAD OAE NAT CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT H14 1 C14 CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT H161 1 C16 CONECT H162 1 C16 CONECT HAT 1 NAT END HET 2CD 60 HETNAM 2CD 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETH HETNAM 2 2CD YL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE FORMUL 2CD C23 H28 Cl2 N4 O2 S1 RESIDUE 2CE 68 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H371 H372 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H372 1 N37 END HET 2CE 68 HETNAM 2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO- HETNAM 2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO HETNAM 3 2CE PIONAMIDE FORMUL 2CE C24 H31 Cl1 N6 O5 S1 RESIDUE 2CF 52 CONECT F 1 C1 CONECT C1 3 F C2 C15 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 C5 H3 H3A CONECT C4 4 C2 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT PA 4 O1A O2A O3A OB4 CONECT PB 4 OB1 OB2 OB3 OB4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C7 H14 H14A H14B CONECT C15 4 C1 O1A H15 H15A CONECT O1A 2 PA C15 CONECT O2A 1 PA CONECT O3A 2 PA HO3A CONECT OB1 2 PB HOB1 CONECT OB2 1 PB CONECT OB3 2 PB HOB3 CONECT OB4 2 PA PB CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 xxCONECT HO3A 1 O3A xxCONECT HOB1 1 OB1 xxCONECT HOB3 1 OB3 END HET 2CF 52 HETNAM 2CF (2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1- HETNAM 2 2CF yl trihydrogen diphosphate FORMUL 2CF C15 H27 F1 O7 P2 RESIDUE 2CG 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 CG2 HG1 CONECT CD1 3 CG1 O11 O12 CONECT O11 1 CD1 CONECT O12 2 CD1 HO12 CONECT CG2 4 CB CG1 CD2 HG2 CONECT CD2 3 CG2 O21 O22 CONECT O21 2 CD2 HO21 CONECT O22 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HO21 1 O21 END HET 2CG 23 HETSYN 2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine, DCG HETSYN 2 2CG IV HETNAM 2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di HETNAM 2 2CG carboxylic acid FORMUL 2CG C7 H9 N1 O6 RESIDUE 2CH 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL8 CONECT O 2 C1 H CONECT CL8 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H 1 O END HET 2CH 13 HETNAM 2CH 2-CHLOROPHENOL FORMUL 2CH C6 H5 Cl1 O1 RESIDUE 2CJ 63 CONECT OAA 1 CAX CONECT OAB 1 CAY CONECT OAC 2 CAX H32 CONECT CAD 3 CAF CAG HAD CONECT CAE 3 CAH CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAE CAL HAH CONECT CAI 3 CAE CAM HAI CONECT CAJ 3 CAF CAZ HAJ CONECT CAK 3 CAG CAZ HAK CONECT CAL 3 CAH CBA HAL CONECT CAM 3 CAI CBA HAM CONECT CAN 4 CAO CAT HAN HANA CONECT CAO 4 CAN CAU HAO HAOA CONECT CAP 4 CAR NBC HAP HAPA CONECT CAQ 4 CAS NBC HAQ HAQA CONECT CAR 4 CAP NBD HAR HARA CONECT CAS 4 CAQ NBD HAS HASA CONECT CAT 4 CAN CBE HAT HATA CONECT CAU 4 CAO CBE HAU HAUA CONECT CAV 4 CAX CBE HAV HAVA CONECT CAW 4 CAY CBE HAW HAWA CONECT CAX 3 OAA OAC CAV CONECT CAY 3 OAB CAW NBC CONECT CAZ 3 CAJ CAK CBB CONECT CBA 3 CAL CAM CBB CONECT CBB 4 CAZ CBA NBD HBB CONECT NBC 3 CAP CAQ CAY CONECT NBD 3 CAR CAS CBB CONECT CBE 4 CAT CAU CAV CAW CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBB 1 CBB CONECT H32 1 OAC END HET 2CJ 63 HETNAM 2CJ (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyc HETNAM 2 2CJ lopentyl)acetic acid FORMUL 2CJ C26 H32 N2 O3 RESIDUE 2CL 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT CL1 1 C2 CONECT CL2 1 C6 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 END HET 2CL 18 HETNAM 2CL (2,6-DICHLOROPHENYL)ACETIC ACID FORMUL 2CL C8 H6 Cl2 O2 RESIDUE 2CM 17 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 CL8 CONECT N4 3 C1 HN41 HN42 CONECT C5 3 C2 C9 HC5 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C7 3 C3 C9 HC7 CONECT CL8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET 2CM 17 HETNAM 2CM 2-CHLORO-6-METHYL-ANILINE FORMUL 2CM C7 H8 Cl1 N1 RESIDUE 2CN 54 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 CAV H27 CONECT OAC 1 CAV CONECT BRAD 1 CAW CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAX HAF CONECT CAG 3 CAI CAW HAG CONECT CAH 3 CAE CAY HAH CONECT CAI 3 CAG CAZ HAI CONECT CAJ 3 CAX CAY HAJ CONECT CAK 3 CAW CBA HAK CONECT CAL 4 CAA CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ OAT HAR HARA CONECT CAS 4 SAU CAX HAS HASA CONECT OAT 2 CAR CAY CONECT SAU 2 CAS CAZ CONECT CAV 3 OAB OAC CBA CONECT CAW 3BRAD CAG CAK CONECT CAX 3 CAF CAJ CAS CONECT CAY 3 CAH CAJ OAT CONECT CAZ 3 CAI SAU CBA CONECT CBA 3 CAK CAV CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT H27 1 OAB END HET 2CN 54 HETNAM 2CN 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid FORMUL 2CN C22 H27 Br1 O3 S1 RESIDUE 2CO 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB OD CONECT OD 2 SG OE CONECT OE 2 OD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 OE CONECT HXT 1 OXT END HET 2CO 16 HETNAM 2CO S-HYDROPEROXYCYSTEINE FORMUL 2CO C3 H7 N1 O4 S1 RESIDUE 2CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 RESIDUE 2CS 76 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C7 C6 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C36 N9 CONECT C10 4 C11 N9 H101 H102 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C13 C15 CL17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C18 C36 CONECT C22 3 C21 C23 H22 CONECT C27 3 C28 C26 H27 CONECT C30 3 C31 C29 N35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C28 3 C27 C29 H28 CONECT C29 3 C30 C34 C28 CONECT N35 2 C30 C26 CONECT C26 3 C27 N35 C25 CONECT C25 4 C26 O24 H251 H252 CONECT O24 2 C25 C23 CONECT C23 3 C20 C22 O24 CONECT C18 3 C19 C21 N9 CONECT C36 3 C8 C21 S37 CONECT S37 2 C36 C38 CONECT C38 4 S37 C41 C39 C40 CONECT C41 4 C38 H411 H412 H413 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C6 4 C2 H61 H62 H63 CONECT N9 3 C8 C10 C18 CONECT CL17 1 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2CS 76 HETNAM 2CS 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2- HETNAM 2 2CS YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID FORMUL 2CS C34 H35 Cl1 N2 O3 S1 RESIDUE 2CT 43 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 OAQ HAB HABA HABB CONECT OAC 1 CAS CONECT OAD 2 PAY HOAD CONECT OAE 2 PAY HOAE CONECT OAF 1 PAY CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAK HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAL CAT HAJ CONECT CAK 3 CAH CAX HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 OAR CAS HAN HANA CONECT NAO 3 CAS CAU HNAO CONECT OAP 2 CAA CAT CONECT OAQ 2 CAB CAV CONECT OAR 2 CAN CAW CONECT CAS 3 OAC CAN NAO CONECT CAT 3 CAJ CAM OAP CONECT CAU 3 CAM NAO CAV CONECT CAV 3 CAL OAQ CAU CONECT CAW 3 CAI OAR CAX CONECT CAX 3 CAK CAW PAY CONECT PAY 4 OAD OAE OAF CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB xxCONECT HOAD 1 OAD xxCONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO END HET 2CT 43 HETNAM 2CT (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)p HETNAM 2 2CT hosphonic acid FORMUL 2CT C16 H18 N1 O7 P1 RESIDUE 2CU 53 CONECT C15 3 C16 C13 C17 CONECT C16 4 C15 H1 H2 H3 CONECT C18 3 C20 C17 N19 CONECT C20 3 C18 C24 S21 CONECT C24 3 C20 O25 N26 CONECT C22 3 C17 S21 N23 CONECT C10 4 C08 O11 H4 H5 CONECT C01 4 N02 H6 H7 H8 CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H10 H11 CONECT C04 4 C03 N05 H12 H13 CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H14 H15 CONECT C07 4 N02 C06 H16 H17 CONECT C08 3 C10 N05 O09 CONECT O09 1 C08 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 N23 CONECT C13 3 C15 C12 CL1 CONECT CL1 1 C13 CONECT C17 3 C15 C18 C22 CONECT N19 3 C18 H18 H19 CONECT S21 2 C20 C22 CONECT N23 2 C22 C12 CONECT O25 1 C24 CONECT N26 3 C24 C27 H20 CONECT C27 4 N26 C28 C29 H21 CONECT C28 4 C27 C29 H22 H23 CONECT C29 4 C27 C28 H24 H25 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C06 CONECT H15 1 C06 CONECT H16 1 C07 CONECT H17 1 C07 CONECT H18 1 N19 CONECT H19 1 N19 CONECT H20 1 N26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 END HET 2CU 53 HETNAM 2CU 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylp HETNAM 2 2CU iperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carb HETNAM 3 2CU oxamide FORMUL 2CU C19 H24 Cl1 N5 O3 S1 RESIDUE 2CV 63 CONECT C9 4 C12 C1 H91C H92C CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 C0 H11C H12C CONECT C0 4 C1 H01C H02C H03C CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H47 1 O47 CONECT H41 1 C41 CONECT H49 1 O49 CONECT H42 1 C42 CONECT H51 1 O51 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H53 1 O53 CONECT H44 1 O44 CONECT H63 1 O63 CONECT H01C 1 C0 CONECT H02C 1 C0 CONECT H03C 1 C0 END HET 2CV 63 HETNAM 2CV HEGA-10 FORMUL 2CV C18 H37 N1 O7 RESIDUE 2CW 48 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C26 C29 CONECT N06 3 C05 C07 H3 CONECT C07 3 N06 C08 O25 CONECT C08 3 C07 C09 C24 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 C23 CONECT C12 2 C11 C13 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H8 CONECT C21 3 C16 C20 H9 CONECT N22 3 C19 H10 H11 CONECT C23 3 C11 C24 H12 CONECT C24 3 C08 C23 H13 CONECT O25 1 C07 CONECT C26 4 C05 O27 C28 H14 CONECT O27 2 C26 H15 CONECT C28 4 C26 H16 H17 H18 CONECT C29 4 C05 H19 H20 H21 CONECT H3 1 N06 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 N22 CONECT H11 1 N22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 O27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 END HET 2CW 48 HETNAM 2CW 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 2CW droxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL 2CW C22 H19 N3 O4 RESIDUE 2CX 50 CONECT C10 3 C09 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H3 CONECT C20 3 C15 C19 H4 CONECT C21 4 C22 N03 H5 H6 CONECT C22 3 C21 C23 O26 CONECT C24 3 C23 C25 H7 CONECT O01 1 S02 CONECT S02 4 O01 N03 C27 O28 CONECT N03 3 C21 S02 C04 CONECT C04 4 N03 C05 H8 H9 CONECT C05 4 C04 O06 C07 H10 CONECT O06 2 C05 H11 CONECT C07 4 C05 N08 H12 H13 CONECT N08 3 C07 C09 C16 CONECT C09 3 C10 N08 C14 CONECT C11 3 C10 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 C17 N08 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT C23 3 C22 C24 H18 CONECT C25 3 C24 O26 H19 CONECT O26 2 C22 C25 CONECT C27 4 S02 H20 H21 H22 CONECT O28 1 S02 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C24 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 O06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C25 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 END HET 2CX 50 HETNAM 2CX N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan- HETNAM 2 2CX 2-ylmethyl)methanesulfonamide FORMUL 2CX C21 H22 N2 O4 S1 RESIDUE 2CY 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C10 CONECT C7 3 C5 C8 O13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C2 HN11 HN1A CONECT N12 3 C4 HN12 HN1B CONECT O13 2 C7 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F24 CONECT C23 3 C18 C22 H23 CONECT F24 1 C22 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET 2CY 41 HETNAM 2CY 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine FORMUL 2CY C17 H17 F1 N4 O2 RESIDUE 2CZ 30 CONECT N1 3 C2 C7 H02 CONECT C2 4 N1 C3 H14 H03 CONECT N2 3 C3 C8 H04 CONECT C3 4 C2 N2 C4 H05 CONECT C4 4 C3 O4 C5 H06 CONECT O4 2 C4 H07 CONECT C5 4 C4 O5 C6 H08 CONECT O5 2 C5 H09 CONECT C6 4 C5 O6 C7 H10 CONECT O6 2 C6 H11 CONECT C7 4 N1 C6 H15 H12 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 H16 H13 H01 CONECT H02 1 N1 CONECT H14 1 C2 CONECT H03 1 C2 CONECT H04 1 N2 CONECT H05 1 C3 CONECT H06 1 C4 CONECT H07 1 O4 CONECT H08 1 C5 CONECT H09 1 O5 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H15 1 C7 CONECT H12 1 C7 CONECT H16 1 C9 CONECT H13 1 C9 CONECT H01 1 C9 END HET 2CZ 30 HETNAM 2CZ N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide FORMUL 2CZ C8 H16 N2 O4 RESIDUE 2D3 24 CONECT CAA 4 OAI HAA1 HAA2 HAA3 CONECT OAI 2 CAA CAK CONECT CAK 3 OAI OAC CAO CONECT OAC 1 CAK CONECT CAO 3 CAK CAL CAN CONECT CAL 3 CAO CAB NAG CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT NAG 3 CAL NAH HAG CONECT NAH 2 NAG CAN CONECT CAN 3 CAO NAH CAM CONECT CAM 3 CAN CAE OAJ CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE NAF HAD CONECT NAF 2 CAD OAJ CONECT OAJ 2 CAM NAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 NAG CONECT HAE 1 CAE CONECT HAD 1 CAD END HET 2D3 24 HETNAM 2D3 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLA HETNAM 2 2D3 TE FORMUL 2D3 C9 H9 N3 O3 RESIDUE 2D4 42 CONECT C8 3 C11 C1 H8 CONECT C11 3 C8 C10 H11 CONECT C10 3 C11 S2 H10 CONECT S2 2 C10 C1 CONECT C1 3 C8 S2 S1 CONECT S1 4 C1 O2 O1 N CONECT O2 1 S1 CONECT O1 1 S1 CONECT N 3 S1 C9 H CONECT C9 3 N C6 C16 CONECT C6 3 C9 C2 H6 CONECT C16 3 C9 C15 H16 CONECT C15 3 C16 C5 H15 CONECT C5 3 C15 O3 C2 CONECT O3 2 C5 H3 CONECT C2 3 C6 C5 C3 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C17 C12 CONECT C17 3 C4 C19 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C18 H20 CONECT C18 3 C20 C12 H18 CONECT C12 3 C4 C18 C14 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C7 H13 CONECT C7 3 C3 C13 O4 CONECT O4 2 C7 H4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H 1 N CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H3 1 O3 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H4 1 O4 END HET 2D4 42 HETNAM 2D4 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHE HETNAM 2 2D4 NE-2-SULFONAMIDE FORMUL 2D4 C20 H15 N1 O4 S2 RESIDUE 2D7 40 CONECT O6 1 C17 CONECT C17 3 O6 C18 C14 CONECT C18 4 C17 H181 H182 H183 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 N1 H9 CONECT N1 2 C9 N2 CONECT N2 3 N1 C7 H2 CONECT C7 3 C8 N2 C5 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 O4 CONECT O4 2 C4 H4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H6 1 C6 CONECT HA 1 O2 CONECT HB 1 C3 CONECT H4 1 O4 END HET 2D7 40 HETNAM 2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H- HETNAM 2 2D7 PYRAZOLE-4-CARBOXAMIDE FORMUL 2D7 C18 H14 Cl1 N3 O4 RESIDUE 2D8 26 CONECT C4 4 C5 P H1 H2 CONECT C5 4 C4 C6 C7 H3 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H4 H5 H6 CONECT N1 3 C2 H7 H8 CONECT P 4 C4 C2 O31 O32 CONECT C1 4 C2 H10 H11 H12 CONECT C2 4 N1 P C1 H13 CONECT O31 1 P CONECT O32 2 P H14 CONECT O61 2 C6 H15 CONECT O62 1 C6 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 xxCONECT H14 1 O32 CONECT H15 1 O61 END HET 2D8 26 HETNAM 2D8 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-m HETNAM 2 2D8 ethylpropanoic acid FORMUL 2D8 C6 H14 N1 O4 P1 RESIDUE 2D9 54 CONECT C31 4 S28 H311 H312 H313 CONECT S28 4 C31 O29 O30 C25 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C25 3 S28 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C19 H27 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C27 C23 C18 CONECT C18 4 C19 N15 H181 H182 CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N12 H171 H172 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C17 C13 C3 CONECT C3 3 N12 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL20 C9 CONECT CL20 1 C8 CONECT C9 3 C8 O21 C10 CONECT O21 2 C9 H21 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O22 CONECT O22 2 C11 H22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H21 1 O21 CONECT H10 1 C10 CONECT H22 1 O22 END HET 2D9 54 HETNAM 2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1- HETNAM 2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL FORMUL 2D9 C21 H23 Cl1 N4 O4 S1 RESIDUE 2DA 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2DA 35 HETNAM 2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 2DA C10 H14 N5 O5 P1 RESIDUE 2DB 20 CONECT B 4 O6 O4 O5 O1 CONECT O6 2 B HO6 CONECT O4 2 B HO4 CONECT O5 2 B HO5 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 B C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 2DB 20 HETNAM 2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE FORMUL 2DB C3 H10 B1 O6 1- RESIDUE 2DC 76 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C20 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT O3 2 C22 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 O2 C17 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 O3 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 2DC 76 HETNAM 2DC (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol FORMUL 2DC C27 H46 O3 RESIDUE 2DD 43 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT O2 2 C2 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N2 C8 CONECT N2 3 C7 N1 HA CONECT N1 2 N2 C9 CONECT C9 3 N1 C8 H9 CONECT C8 3 C7 C9 C10 CONECT C10 3 C8 O5 N3 CONECT O5 1 C10 CONECT N3 3 C10 C17 HB CONECT C17 4 N3 C11 H171 H172 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 S1 CONECT S1 4 C14 O6 O7 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT N4 3 S1 H4N1 H4N2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H2 1 O2 CONECT H6 1 C6 CONECT HA 1 N2 CONECT H9 1 C9 CONECT HB 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET 2DD 43 HETSYN 2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH HETSYN 2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE HETNAM 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY HETNAM 2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE FORMUL 2DD C17 H15 Cl1 N4 O5 S1 RESIDUE 2DE 49 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT O1A 1 PA CONECT O1B 1 PB CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO3B 1 O3B END HET 2DE 49 HETNAM 2DE (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrog HETNAM 2 2DE en diphosphate FORMUL 2DE C14 H26 O7 P2 RESIDUE 2DF 27 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 H1 CONECT C2 3 N1 O2 H2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' H3T xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3T 1 O3' END HET 2DF 27 HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO HETNAM 2 2DF RMAMIDE FORMUL 2DF C6 H12 N1 O7 P1 RESIDUE 2DG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2DG 23 HETNAM 2DG 2-DEOXY-BETA-D-GALACTOSE FORMUL 2DG C6 H12 O5 RESIDUE 2DI 29 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DI 29 HETSYN 2DI 2',3'-DIDEOXYINOSINE; Didanosine HETNAM 2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D HETNAM 2 2DI IHYDRO-6H-PURIN-6-ONE FORMUL 2DI C10 H12 N4 O3 RESIDUE 2DL 33 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 H7 CONECT C9 4 C10 H91C H92C H93C CONECT C10 4 C9 N3 H101 H102 CONECT C12 4 C13 N3 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C4 O15 N3 CONECT O15 1 C14 CONECT O16 2 C2 C15 CONECT N3 3 C10 C12 C14 CONECT C15 4 O16 H151 H152 H153 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 2DL 33 HETNAM 2DL 2-METHYL-4-DIETHYLAMIDE-PHENOL FORMUL 2DL C12 H17 N1 O3 RESIDUE 2DM 46 CONECT P 4 OP1 OP2 O1' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O1' 2 P C1' CONECT O3' 2 C2' HO3' CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 O3' C1' C3' H2' CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C4' CONECT C4' 4 O4' C1 H4'1 H4'2 CONECT C1 3 C4' C2 C11 CONECT C2 3 C1 C3 H2 CONECT C11 3 C1 C15 C10 CONECT C15 3 C11 C12 C16 CONECT C3 3 C2 C12 H3 CONECT C12 3 C15 C3 C4 CONECT C16 3 C15 C14 C13 CONECT C5 3 C4 C13 H5 CONECT C4 3 C12 C5 H4 CONECT C10 3 C11 C9 H10 CONECT C14 3 C16 C9 C8 CONECT C9 3 C10 C14 H9 CONECT C8 3 C14 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C13 H6 CONECT C13 3 C16 C5 C6 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 xxCONECT HOP3 1 OP3 END HET 2DM 46 HETNAM 2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH HETNAM 2 2DM ATE FORMUL 2DM C20 H19 O6 P1 RESIDUE 2DO 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA O OXT HC CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT O 2 C HO CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO 1 O CONECT HXT 1 OXT END HET 2DO 24 HETNAM 2DO (2S)-2-AMINOHEXANE-1,1-DIOL FORMUL 2DO C6 H15 N1 O2 RESIDUE 2DP 158 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HOA CONECT O11 2 P2 CM CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT CM 4 O11 HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 xxCONECT HO5 1 O5 CONECT HO7 1 O7 xxCONECT HOA 1 O10 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 2DP 158 HETNAM 2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2, HETNAM 2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL FORMUL 2DP C47 H98 O11 P2 RESIDUE 2DR 19 CONECT C2 4 C3 C1 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51C H52C CONECT O1 2 C1 HB CONECT O3 2 C3 HA CONECT O4 2 C4 C1 CONECT O5 2 C5 H5 CONECT C1 4 C2 O1 O4 H1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H5 1 O5 CONECT HB 1 O1 END HET 2DR 19 HETNAM 2DR 2-deoxy-beta-D-erythro-pentofuranose FORMUL 2DR C5 H10 O4 RESIDUE 2DS 53 CONECT C1 3 O1 C4 C16 CONECT N1 3 C19 C22 HN1 CONECT O1 2 C1 HO1 CONECT C3 3 O3 C6 C18 CONECT N3 3 C21 C24 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 C1 O4 C7 CONECT O4 2 C4 HO4 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C7 3 C4 C10 H7 CONECT O7 1 C19 CONECT C9 3 C6 C12 H9 CONECT O9 1 C21 CONECT C10 3 C7 C13 H10 CONECT O10 1 C25 CONECT C12 3 C9 C15 H12 CONECT O12 1 C27 CONECT C13 3 C10 C16 H13 CONECT O14 2 C27 HO14 CONECT C15 3 C12 C18 H15 CONECT O15 2 C25 C30 CONECT C16 3 C1 C13 C19 CONECT C18 3 C3 C15 C21 CONECT C19 3 N1 O7 C16 CONECT C21 3 N3 O9 C18 CONECT C22 4 N1 C25 C20 H22 CONECT C24 4 N3 C27 C30 H24 CONECT C25 3 O10 O15 C22 CONECT C27 3 O12 O14 C24 CONECT C30 4 O15 C24 H30 H30A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT C20 4 C22 O11 H18 H19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT O11 2 C20 H20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 O11 END HET 2DS 53 HETNAM 2DS N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihy HETNAM 2 2DS droxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serin HETNAM 3 2DS e FORMUL 2DS C20 H20 N2 O11 RESIDUE 2DT 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' H3'1 H3'2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DT 35 HETSYN 2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE HETNAM 2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL 2DT C10 H15 N2 O7 P1 RESIDUE 2DX 84 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N5 C7 H6 CONECT N5 3 C3 C6 H7 CONECT C6 4 N5 H9 H10 H11 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H12 CONECT C10 4 N9 C12 C18 H13 CONECT C12 4 C10 C13 C17 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C12 C16 H23 H24 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C29 CONECT C21 4 N20 C22 H25 H26 CONECT C22 4 C21 C24 N27 H27 CONECT C24 4 C22 C25 H28 H29 CONECT C25 4 C24 C26 H30 H31 CONECT C26 4 C25 N27 H32 H33 CONECT N27 3 C22 C26 C28 CONECT C28 4 N27 C29 H35 H36 CONECT C29 4 N20 C28 C31 H37 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H38 CONECT C34 4 N33 C35 C43 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 O37 H42 H43 CONECT O37 2 C36 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H44 CONECT C40 3 C39 C41 H45 CONECT C41 3 C40 C42 H46 CONECT C42 3 C41 C43 H47 CONECT C43 3 C34 C38 C42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N9 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 N33 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C41 CONECT H47 1 C42 END HET 2DX 84 HETNAM 2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)b HETNAM 2 2DX utanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4- HETNAM 3 2DX yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide FORMUL 2DX C30 H45 N5 O4 RESIDUE 2DY 88 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N5 C7 H6 CONECT N5 3 C3 C6 H7 CONECT C6 4 N5 H9 H10 H11 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H12 CONECT C10 4 N9 C12 C18 H13 CONECT C12 4 C10 C13 C17 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C12 C16 H23 H24 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C33 CONECT C21 4 N20 C22 H25 H26 CONECT C22 4 C21 C24 N31 H27 CONECT C24 4 C22 C25 H28 H29 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H30 CONECT C27 3 C26 C28 H31 CONECT C28 3 C27 C29 H32 CONECT C29 3 C28 C30 H33 CONECT C30 3 C25 C29 N31 CONECT N31 3 C22 C30 C32 CONECT C32 4 N31 C33 H34 H35 CONECT C33 4 N20 C32 C35 H36 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H37 CONECT C38 4 N37 C40 C48 H38 CONECT C40 4 C38 C41 H39 H40 CONECT C41 4 C40 O42 H41 H42 CONECT O42 2 C41 C43 CONECT C43 3 O42 C44 C48 CONECT C44 3 C43 C45 H43 CONECT C45 3 C44 C46 H44 CONECT C46 3 C45 C47 H45 CONECT C47 3 C46 C48 H46 CONECT C48 3 C38 C43 C47 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N9 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C33 CONECT H37 1 N37 CONECT H38 1 C38 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C44 CONECT H44 1 C45 CONECT H45 1 C46 CONECT H46 1 C47 END HET 2DY 88 HETNAM 2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino) HETNAM 2 2DY butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4 HETNAM 3 2DY -yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-ca HETNAM 4 2DY rboxamide FORMUL 2DY C34 H45 N5 O4 RESIDUE 2E1 45 CONECT C19 4 C20 N24 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT C17 4 C16 N21 H171 H172 CONECT C16 4 C17 N24 H161 H162 CONECT N21 3 C20 C17 C3 CONECT C3 3 N21 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT N24 3 C19 C16 H24 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 HA CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 N24 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT HA 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2E1 45 HETNAM 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1- HETNAM 2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL 2E1 C16 H20 Cl1 N5 O3 RESIDUE 2E3 55 CONECT CAA 4 CAS HAA HAAA HAAB CONECT CAS 3 CAA CAN CAV CONECT CAN 3 CAS CAX HAN CONECT CAX 3 CAN CAZ CAY CONECT CAZ 4 CAX CAB CAC CAP CONECT CAB 4 CAZ HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAP 4 CAZ CAQ HAP HAPA CONECT CAQ 4 CAP CBA HAQ HAQA CONECT CBA 4 CAQ CAD CAE CAY CONECT CAD 4 CBA HAD HADA HADB CONECT CAE 4 CBA HAE HAEA HAEB CONECT CAY 3 CAX CBA CAO CONECT CAO 3 CAY CAV HAO CONECT CAV 3 CAS CAO CAW CONECT CAW 3 CAV CAM CAU CONECT CAM 3 CAW CAT HAM CONECT CAU 3 CAW OAH CAL CONECT OAH 2 CAU HOAH CONECT CAL 3 CAU CAK HAL CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAM CAK CAJ CONECT CAJ 3 CAT CAI HAJ CONECT CAI 3 CAJ CAR HAI CONECT CAR 3 CAI OAG OAF CONECT OAG 2 CAR HOAG CONECT OAF 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAN 1 CAN CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HOAG 1 OAG END HET 2E3 55 HETNAM 2E3 (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetr HETNAM 2 2E3 ahydronaphthalen-2-yl)phenyl]prop-2-enoic acid FORMUL 2E3 C24 H28 O3 RESIDUE 2E8 59 CONECT CAL 4 CAN CBC H1 H2 CONECT CAN 4 CAL NBD H3 H4 CONECT NBD 3 CAN CAB CAO CONECT CAB 4 NBD H6 H7 H8 CONECT CAO 4 NBD CAM H9 H10 CONECT CAM 4 CAO CBC H11 H12 CONECT CBC 4 CAL CAM CAP H13 CONECT CAP 4 CBC NBE H14 H15 CONECT NBE 3 CAP NAS C4 CONECT NAS 2 NBE CAX CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H17 H18 CONECT C5 3 C4 C6 CAX CONECT CAX 3 NAS C5 CAV CONECT CAV 3 CAX CAJ CAE CONECT CAJ 3 CAV CAZ H19 CONECT CAE 3 CAV CAG H20 CONECT CAG 3 CAE CAY H21 CONECT CAY 3 CAG CAI CAZ CONECT CAI 3 CAY CAU H22 CONECT CAZ 3 CAJ CAY CAF CONECT CAF 3 CAZ CAD H23 CONECT CAD 3 CAF CAU H24 CONECT CAU 3 CAI CAD OAT CONECT OAT 2 CAU CAK CONECT CAK 4 OAT CAA H25 H26 CONECT CAA 4 CAK H27 H28 H29 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAN CONECT H4 1 CAN CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CBC CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 C2 CONECT H17 1 NAC CONECT H18 1 NAC CONECT H19 1 CAJ CONECT H20 1 CAE CONECT H21 1 CAG CONECT H22 1 CAI CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAK CONECT H26 1 CAK CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 2E8 59 HETNAM 2E8 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl) HETNAM 2 2E8 methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 2E8 C24 H28 N6 O1 RESIDUE 2EA 52 CONECT C1 3 C2 C6 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 2 C12 C16 CONECT C16 3 N2 C17 H16 CONECT C17 4 C13 C16 C25 H17 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2EA 52 HETNAM 2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3 HETNAM 2 2EA -YL)OXY]METHYL}ETHYLAMINE FORMUL 2EA C25 H22 N4 O1 RESIDUE 2EC 21 CONECT N6 3 C6 H61N H62N CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 C50 H9M1 H9M2 CONECT N3 2 C4 C2 CONECT C50 4 C9M H501 H502 H503 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H8 1 C8 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H2 1 C2 END HET 2EC 21 HETNAM 2EC 9-ETHYL-9H-PURIN-6-YLAMINE FORMUL 2EC C7 H9 N5 RESIDUE 2ED 63 CONECT O2 1 C18 CONECT O3 2 C HO3 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N C H1 CONECT C2 4 O1 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A C10 CONECT C18 3 O2 C19 N CONECT C19 4 C18 H19 H19A H19B CONECT N 3 C1 C18 HN CONECT C 4 O3 C1 H HA CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN 1 N CONECT H 1 C CONECT HA 1 C CONECT C10 4 C6 C11 H17 H18 CONECT C11 4 C10 C12 H191 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C181 H31 H32 CONECT C181 4 C17 C191 H33 H34 CONECT C191 4C181 C20 H35 H36 CONECT C20 4C191 H37 H38 H39 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H191 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1C181 CONECT H34 1C181 CONECT H35 1C191 CONECT H36 1C191 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C20 END HET 2ED 63 HETSYN 2ED C2-ceramide HETNAM 2ED N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en- HETNAM 2 2ED 1-yl]acetamide FORMUL 2ED C20 H39 N1 O3 RESIDUE 2EG 43 CONECT OP3 1 P CONECT OP1 2 P HO3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO1 1 O3' xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP1 END HET 2EG 43 HETNAM 2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE FORMUL 2EG C12 H18 N5 O7 P1 RESIDUE 2EH 27 CONECT C7 4 C7A O7C H7 H7A CONECT C8 4 C9 C7A H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C12 4 CBA CCA H12 H12A CONECT C7A 4 C7 C8 CBA H7AA CONECT O7C 2 C7 HO7C CONECT CBA 4 C12 C7A HBA HBAA CONECT CCA 4 C12 CCB HCA HCAA CONECT CCB 4 CCA HCB HCBA HCBB CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7AA 1 C7A CONECT HO7C 1 O7C CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCBB 1 CCB END HET 2EH 27 HETNAM 2EH (2S)-2-ethylhexan-1-ol FORMUL 2EH C8 H18 O1 RESIDUE 2EL 50 CONECT OAY 2 CAX H1 CONECT CAX 4 OAY CAW H2 H3 CONECT CAW 4 CAX OAV H4 H5 CONECT OAV 2 CAW CAU CONECT CAU 4 OAV CAI H6 H7 CONECT CAI 4 CAU SAH H8 H9 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF H10 H11 CONECT CAF 4 CAG CAE CAB H12 CONECT CAE 4 CAF NAD H13 H14 CONECT CAB 4 CAF OAA CAC H15 CONECT OAA 2 CAB H16 CONECT CAC 4 CAB NAD H17 H18 CONECT NAD 3 CAE CAC CAJ CONECT CAJ 4 NAD CAK H20 H21 CONECT CAK 3 CAJ CAN C6 CONECT CAN 3 CAK NAO H22 CONECT NAO 3 CAN C5 H23 CONECT C5 3 NAO C6 C4 CONECT C6 3 CAK C5 N1 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H24 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAR CONECT NAR 3 C4 H25 H26 CONECT H1 1 OAY CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAG CONECT H12 1 CAF CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAB CONECT H16 1 OAA CONECT H17 1 CAC CONECT H18 1 CAC CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAN CONECT H23 1 NAO CONECT H24 1 C2 CONECT H25 1 NAR CONECT H26 1 NAR END HET 2EL 50 HETSYN 2EL DIETGLYCOL-THIO-DADME-IMMUCILLIN-A HETNAM 2EL (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 2EL hyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrr HETNAM 3 2EL olidin-3-ol FORMUL 2EL C16 H25 N5 O3 S1 RESIDUE 2EP 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2EP 23 HETNAM 2EP 2-ETHYLPIPERIDINE FORMUL 2EP C7 H15 N1 RESIDUE 2EQ 56 CONECT C20 4 C21 N4 H201 H202 CONECT C21 4 C20 O4 H211 H212 CONECT O4 2 C21 C22 CONECT C22 4 O4 C23 H221 H222 CONECT C23 4 C22 N4 H231 H232 CONECT N4 3 C20 C23 C19 CONECT C19 4 N4 C16 H191 H192 CONECT C16 3 C19 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C9 CONECT C9 3 C13 C8 C7 CONECT C8 3 C9 C10 N2 CONECT C10 3 C8 O3 N3 CONECT O3 1 C10 CONECT N3 3 C10 C11 H3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N2 2 C8 O5 CONECT O5 2 N2 C7 CONECT C7 3 C9 O5 C5 CONECT C5 3 C7 C6 C1 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 H2 CONECT C2 3 C3 C1 HA CONECT C1 3 C5 C2 O1 CONECT O1 2 C1 H1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H1 1 O1 END HET 2EQ 56 HETNAM 2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholi HETNAM 2 2EQ n-4-ylmethyl)phenyl]isoxazole-3-carboxamide FORMUL 2EQ C23 H24 Cl1 N3 O5 RESIDUE 2ER 62 CONECT N1 3 C2 C5 C1' CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C1B CONECT C9 3 C4 N9 O9 CONECT N9 3 C9 HN9 HN9A CONECT O9 1 C9 CONECT O'1 1 P7' CONECT O'L 1 P7B CONECT C1' 4 N1 C2' O4' H1' CONECT C1B 4 N8 C2'' H1B H1BA CONECT C2'' 3 C1B O2B C3'' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2B 1C2'' CONECT C3'' 4C2'' O3B C4B H3'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3B 2C3'' HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4B 4C3'' O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5' 4 C4' O6' H5' H5'A CONECT C5B 4 C4B O6B H5B H5BA CONECT O6' 2 C5' P7' CONECT O6B 2 C5B P7B CONECT P7' 4 O'1 O6' O8' O9' CONECT P7B 4 O'L O6B O8B O9B CONECT O8' 2 P7' HO8' CONECT O8B 2 P7B HO8B CONECT O9' 2 P7' HO9' CONECT O9B 2 P7B HO9B CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3'' 1C3'' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B xxCONECT HO8' 1 O8' xxCONECT HO8B 1 O8B xxCONECT HO9' 1 O9' xxCONECT HO9B 1 O9B END HET 2ER 62 HETNAM 2ER [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4- HETNAM 2 2ER DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO HETNAM 3 2ER ]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDR HETNAM 4 2ER OGEN PHOSPHATE FORMUL 2ER C15 H25 N5 O15 P2 RESIDUE 2EZ 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 2EZ 15 HETNAM 2EZ 2-ETHYLIMIDAZOLE FORMUL 2EZ C5 H8 N2 RESIDUE 2F3 50 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H1 CONECT C7 3 C8 C9 C20 CONECT C8 3 C2 C7 H2 CONECT C9 3 C7 N1 CL1 CONECT C10 3 C16 C21 C24 CONECT C11 3 C12 C13 H4 CONECT C12 3 C11 C17 C25 CONECT C13 3 C11 C14 C16 CONECT C14 3 C13 N2 C18 CONECT C15 3 C16 C19 N2 CONECT C16 3 C10 C13 C15 CONECT C19 3 C15 O1 O3 CONECT C20 4 C7 N2 H5 H6 CONECT C21 3 C10 N3 O2 CONECT C22 3 N3 C23 H7 CONECT C24 3 C10 C23 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 H10 CONECT C6 3 C1 C5 H11 CONECT N1 2 C1 C9 CONECT N2 3 C14 C15 C20 CONECT C17 3 C12 C18 F1 CONECT C18 3 C14 C17 H12 CONECT O1 2 C19 H13 CONECT N3 3 C21 C22 H14 CONECT C23 3 C22 C24 H15 CONECT O2 1 C21 CONECT O3 1 C19 CONECT C25 4 C12 H16 H17 H18 CONECT F1 1 C17 CONECT H1 1 C3 CONECT H2 1 C8 CONECT H4 1 C11 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C18 CONECT H13 1 O1 CONECT H14 1 N3 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT CL1 1 C9 END HET 2F3 50 HETNAM 2F3 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-( HETNAM 2 2F3 2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic a HETNAM 3 2F3 cid FORMUL 2F3 C25 H17 Cl1 F1 N3 O3 RESIDUE 2F4 51 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 C04 N08 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 N08 H7 CONECT N08 2 C03 C07 CONECT C09 3 C05 C10 C14 CONECT C10 3 C09 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 N13 H10 CONECT N13 2 C12 C14 CONECT C14 3 C09 N13 O15 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C33 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 N20 C32 CONECT N20 3 C19 C21 H13 CONECT C21 3 N20 N22 N31 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C30 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 C26 H16 CONECT C26 3 C25 F27 C28 CONECT F27 1 C26 CONECT C28 3 C26 F29 C30 CONECT F29 1 C28 CONECT C30 3 C23 C28 N31 CONECT N31 3 C21 C30 H17 CONECT C32 3 C19 C33 H18 CONECT C33 3 C16 C32 H19 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 N20 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 N31 CONECT H18 1 C32 CONECT H19 1 C33 END HET 2F4 51 HETNAM 2F4 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy} HETNAM 2 2F4 -N-methyl-3,4'-bipyridin-2'-amine FORMUL 2F4 C24 H18 F2 N6 O1 RESIDUE 2F5 49 CONECT O01 1 C02 CONECT C02 3 O01 C03 C12 CONECT C03 3 C02 N04 N11 CONECT N04 3 C03 C05 H1 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT C12 3 C02 C13 C30 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O16 C29 CONECT O16 2 C15 C17 CONECT C17 3 O16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H9 CONECT C20 3 C19 N21 H10 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N23 CONECT N23 3 C22 C24 C28 CONECT C24 4 N23 C25 H11 H12 CONECT C25 4 C24 O26 H13 H14 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H15 H16 CONECT C28 4 N23 C27 H17 H18 CONECT C29 3 C15 C30 H19 CONECT C30 3 C12 C29 H20 CONECT H1 1 N04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 END HET 2F5 49 HETNAM 2F5 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl HETNAM 2 2F5 ]oxy}phenyl)methanone FORMUL 2F5 C22 H19 N5 O3 RESIDUE 2F8 33 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 H6 H7 H8 CONECT C2 4 C1 N2 C3 H9 CONECT N2 3 C2 C7 H10 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H11 H12 H13 CONECT C3 4 C2 O3 C4 H14 CONECT O3 2 C3 H15 CONECT C4 4 C5 C3 O4 H16 CONECT O4 2 C4 H17 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C1 CONECT H6 1 CM CONECT H7 1 CM CONECT H8 1 CM CONECT H9 1 C2 CONECT H10 1 N2 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C3 CONECT H15 1 O3 CONECT H16 1 C4 CONECT H17 1 O4 END HET 2F8 33 HETNAM 2F8 methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside FORMUL 2F8 C9 H17 N1 O6 RESIDUE 2FA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET 2FA 32 HETSYN 2FA 2-FLUOROADENOSINE HETNAM 2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY HETNAM 2 2FA DRO-FURAN-3,4-DIOL FORMUL 2FA C10 H12 F1 N5 O4 RESIDUE 2FB 49 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 N3 S6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 S6 C7 CONECT S6 2 C2 C5 CONECT C7 4 C5 N8 C11 C19 CONECT N8 2 C7 C9 CONECT C9 3 C4 N8 N10 CONECT N10 3 C9 H101 H102 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 3 C7 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H28 1 C28 END HET 2FB 49 HETNAM 2FB (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylph HETNAM 2 2FB enyl)pyrrolo[3,4-d][1,3]thiazol-4-amine FORMUL 2FB C23 H19 N5 O1 S1 RESIDUE 2FD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 2FD 31 HETSYN 2FD 2-FLUORO-2'-DEOXYADENOSINE HETNAM 2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY HETNAM 2 2FD DRO-FURAN-3-OL FORMUL 2FD C10 H12 F1 N5 O3 RESIDUE 2FE 38 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT F1' 1 C2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 C10 CONECT C6 3 C5 N1 N6 CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 N6 H11 CONECT N6 2 C6 C11 CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT H8 1 C8 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2FE 38 HETSYN 2FE 3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETSYN 2 2FE yl)-3H-imidazo[2,1-i]purine HETNAM 2FE 2'-fluoro-2'-deoxy-1,N6-ethenoadenine FORMUL 2FE C12 H13 F1 N5 O6 P1 RESIDUE 2FF 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C30 CONECT O13 2 C3 C8 CONECT C8 4 O13 C7 H81 H82 CONECT C7 4 C2 C8 C10 C14 CONECT C10 4 C7 C11 H101 H102 CONECT C11 4 C10 N22 H111 H112 CONECT N22 3 C11 C13 C15 CONECT C13 4 N22 C14 H131 H132 CONECT C14 4 C7 C13 H141 H142 CONECT C15 3 N22 C32 O61 CONECT C32 3 C15 O35 C20 CONECT O35 2 C32 C18 CONECT C18 3 O35 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C32 C19 H20 CONECT C21 2 C18 C22 CONECT C22 2 C21 C46 CONECT C46 3 C22 C24 C28 CONECT C24 3 C46 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C46 C27 H28 CONECT O61 1 C15 CONECT C30 4 C6 N64 H301 H302 CONECT N64 3 C30 H641 H642 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H641 1 N64 CONECT H642 1 N64 END HET 2FF 55 HETNAM 2FF (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1 HETNAM 2 2FF '-yl)(5-(phenylethynyl)furan-2-yl)methanone FORMUL 2FF C26 H24 N2 O3 RESIDUE 2FG 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET 2FG 23 HETNAM 2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE FORMUL 2FG C6 H11 F1 O5 RESIDUE 2FH 85 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D CG CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H1A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O2A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 2FH 85 HETNAM 2FH 2-PHENYLHEME FORMUL 2FH C40 H36 Fe1 N4 O4 2+ RESIDUE 2FI 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT F1' 1 C2' CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2FI 35 HETSYN 2FI 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETSYN 2 2FI yl)-1,9-dihydro-6H-purin-6-one HETNAM 2FI 2'-fluoro-2'-deoxyinosine FORMUL 2FI C10 H12 F1 N4 O7 P1 RESIDUE 2FJ 124 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 RU1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C11 RU1 CONECT C3 3 C2 C4 H3 CONECT N3 3 C13 C17 RU1 CONECT C4 3 C3 C5 C6 CONECT N4 3 C18 C22 RU1 CONECT C5 3 N1 C4 C11 CONECT N5 3 C23 C27 RU1 CONECT C6 3 C4 N8 C12 CONECT N6 3 C28 C32 RU1 CONECT C7 3 N2 C8 H4 CONECT N7 3 C33 C37 RU2 CONECT C8 3 C7 C9 H5 CONECT N8 2 C6 C38 CONECT C9 3 C8 C10 H6 CONECT N9 3 C39 C43 RU2 CONECT C10 3 C9 C11 C12 CONECT N10 2 C12 C44 CONECT C11 3 N2 C5 C10 CONECT N11 3 C45 C49 RU2 CONECT C12 3 C6 C10 N10 CONECT N12 3 C50 C54 RU2 CONECT C13 3 N3 C14 H7 CONECT N13 3 C55 C59 RU2 CONECT C14 3 C13 C15 H8 CONECT N14 3 C60 C64 RU2 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 N3 C16 C22 CONECT C18 3 N4 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 N4 C17 C21 CONECT C23 3 N5 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 N5 C26 C32 CONECT C28 3 N6 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C29 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 N6 C27 C31 CONECT C33 3 N7 C34 H23 CONECT C34 3 C33 C35 H24 CONECT C35 3 C34 C36 H25 CONECT C36 3 C35 C37 C38 CONECT C37 3 N7 C36 C43 CONECT C38 3 N8 C36 C44 CONECT C39 3 N9 C40 H26 CONECT C40 3 C39 C41 H27 CONECT C41 3 C40 C42 H28 CONECT C42 3 C41 C43 C44 CONECT C43 3 N9 C37 C42 CONECT C44 3 N10 C38 C42 CONECT C45 3 N11 C46 H29 CONECT C46 3 C45 C47 H30 CONECT C47 3 C46 C48 H31 CONECT C48 3 C47 C49 H32 CONECT C49 3 N11 C48 C54 CONECT C50 3 N12 C51 H33 CONECT C51 3 C50 C52 H34 CONECT C52 3 C51 C53 H35 CONECT C53 3 C52 C54 H36 CONECT C54 3 N12 C49 C53 CONECT C55 3 N13 C56 H37 CONECT C56 3 C55 C57 H38 CONECT C57 3 C56 C58 H39 CONECT C58 3 C57 C59 H40 CONECT C59 3 N13 C58 C64 CONECT C60 3 N14 C61 H41 CONECT C61 3 C60 C62 H42 CONECT C62 3 C61 C63 H43 CONECT C63 3 C62 C64 H44 CONECT C64 3 N14 C59 C63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C33 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C39 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C45 CONECT H30 1 C46 CONECT H31 1 C47 CONECT H32 1 C48 CONECT H33 1 C50 CONECT H34 1 C51 CONECT H35 1 C52 CONECT H36 1 C53 CONECT H37 1 C55 CONECT H38 1 C56 CONECT H39 1 C57 CONECT H40 1 C58 CONECT H41 1 C60 CONECT H42 1 C61 CONECT H43 1 C62 CONECT H44 1 C63 CONECT H11 1 C18 END HET 2FJ 124 HETNAM 2FJ tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy HETNAM 2 2FJ rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap HETNAM 3 2FJ pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L e HETNAM 4 2FJ nantiomer FORMUL 2FJ C64 H44 N14 Ru2 4+ RESIDUE 2FK 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET 2FK 2 HETNAM 2FK SUPEROXO ION FORMUL 2FK O2 1- RESIDUE 2FL 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT F2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET 2FL 44 HETSYN 2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY HETSYN 2 2FL RANOSE HETNAM 2FL 2-FLUORO-2-DEOXY-LACTOSE FORMUL 2FL C12 H21 F1 O10 RESIDUE 2FM 20 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 HE CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE 1 CE END HET 2FM 20 HETSYN 2FM DIFLUOROMETHIONINE HETNAM 2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE FORMUL 2FM C5 H9 F2 N1 O2 S1 RESIDUE 2FN 89 CONECT C2 3 C4 S3 CL1 CONECT C4 3 C2 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 S3 CONECT O8 2 C7 N9 CONECT C7 3 C6 O8 C10 CONECT O31 1 C21 CONECT C21 3 O31 C22 N20 CONECT C22 4 C21 C30 C23 H3 CONECT C30 4 C22 C29 H4 H5 CONECT C29 4 C30 N25 H6 H7 CONECT N25 3 C29 C26 C24 CONECT C26 4 N25 C28 C27 H9 CONECT C28 4 C26 H10 H11 H12 CONECT C27 4 C26 H13 H14 H15 CONECT C24 4 N25 C23 H16 H17 CONECT C23 4 C22 C24 H18 H19 CONECT N20 3 C21 C19 H20 CONECT C19 3 N20 C14 C18 CONECT C14 3 C19 O13 C15 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H21 H22 CONECT C11 3 C12 N9 C10 CONECT N9 2 O8 C11 CONECT C10 3 C7 C11 H23 CONECT S3 2 C2 C6 CONECT CL1 1 C2 CONECT C18 3 C19 C17 O32 CONECT C17 3 C18 C16 H24 CONECT C16 3 C17 C15 H25 CONECT C15 3 C14 C16 H26 CONECT O32 2 C18 C33 CONECT C33 4 O32 C34 H27 H28 CONECT C34 4 C33 C35 H29 H30 CONECT C35 4 C34 O36 H31 H32 CONECT O36 2 C35 C37 CONECT C37 4 O36 C46 O38 H33 CONECT C46 4 C37 O47 C44 H34 CONECT O47 2 C46 H35 CONECT C44 4 C46 O45 C42 H36 CONECT O45 2 C44 H37 CONECT C42 4 C44 O42 C39 H38 CONECT O42 2 C42 H39 CONECT C39 4 C42 O38 C40 H40 CONECT O38 2 C37 C39 CONECT C40 4 C39 O41 H41 H42 CONECT O41 2 C40 H43 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C29 CONECT H7 1 C29 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 N20 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C10 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 C15 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C37 CONECT H34 1 C46 CONECT H35 1 O47 CONECT H36 1 C44 CONECT H37 1 O45 CONECT H38 1 C42 CONECT H39 1 O42 CONECT H40 1 C39 CONECT H41 1 C40 CONECT H42 1 C40 CONECT H43 1 O41 END HET 2FN 89 HETNAM 2FN N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox HETNAM 2 2FN y}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(pr HETNAM 3 2FN opan-2-yl)piperidine-4-carboxamide FORMUL 2FN C32 H42 Cl1 N3 O10 S1 RESIDUE 2FP 34 CONECT P6 4 O6 O61 O62 O63 CONECT O6 2 P6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12A CONECT O1 2 C1 P1 CONECT O61 2 P6 HO61 CONECT O62 2 P6 HO62 CONECT O63 1 P6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O13 2 P1 H13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12A 1 C1 xxCONECT HO61 1 O61 xxCONECT HO62 1 O62 xxCONECT H12 1 O12 xxCONECT H13 1 O13 END HET 2FP 34 HETNAM 2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) FORMUL 2FP C6 H14 O12 P2 RESIDUE 2FR 55 CONECT C30 3 C25 C29 H30 CONECT C28 3 C27 C29 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 4 C23 H24 H24A H24B CONECT C23 4 C24 N7 C25 H23 CONECT N21 3 C20 HN21 HN2A CONECT C16 3 C17 C15 C18 CONECT C17 3 C16 C12 H17 CONECT C20 3 N21 O22 C19 CONECT C15 3 C16 C14 H15 CONECT C12 3 C17 C13 N8 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C11 4 C10 H11 H11A H11B CONECT C10 3 C11 C5 N9 CONECT C4 3 C5 C3 N8 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 N7 CONECT O22 1 C20 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C16 C19 H18 H18A CONECT N8 3 C12 C4 N9 CONECT N9 2 C10 N8 CONECT N1 2 C6 C2 CONECT N7 3 C23 C2 HN7 CONECT C25 3 C30 C26 C23 CONECT C29 3 C30 C28 H29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT H29 1 C29 END HET 2FR 55 HETSYN 2FR 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]p HETSYN 2 2FR yridin-1-yl]-phenyl}-propionamide HETNAM 2FR 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazol HETNAM 2 2FR o[4,3-c]pyridin-1-yl)phenyl]propanamide FORMUL 2FR C24 H25 N5 O1 RESIDUE 2FT 17 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 F07 F08 C09 CONECT F07 1 C06 CONECT F08 1 C06 CONECT C09 3 C06 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 HO11 CONECT HO01 1 O01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HO11 1 O11 END HET 2FT 17 HETNAM 2FT 2,2-difluoropentanedioic acid FORMUL 2FT C5 H6 F2 O4 RESIDUE 2FU 10 CONECT C1 3 C2 C5 H1 CONECT O3 1 C2 CONECT C2 3 C1 O3 H2 CONECT C7 3 C5 O8 H7 CONECT C5 3 C1 C7 H5 CONECT O8 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 END HET 2FU 10 HETNAM 2FU BUT-2-ENEDIAL FORMUL 2FU C4 H4 O2 RESIDUE 2FX 21 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C13 CONECT O3 1 C2 CONECT C4 3 C5 S12 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 S12 CONECT S12 2 C4 C11 CONECT C13 4 C2 C4 H13 H13A CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 2FX 21 HETNAM 2FX 1-benzothiophen-2-ylacetic acid FORMUL 2FX C10 H8 O2 S1 RESIDUE 2FY 22 CONECT C5 3 C4 C10 O8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C6 3 O1 C9 C10 CONECT C7 4 C9 H71C H72C H73C CONECT O1 1 C6 CONECT O2 2 C3 HA CONECT C9 4 C6 C7 H91C H92C CONECT C10 3 C5 C1 C6 CONECT O8 2 C5 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HA 1 O2 CONECT H8 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET 2FY 22 HETNAM 2FY 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE FORMUL 2FY C9 H10 O3 RESIDUE 2G0 83 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 O6 N1 CONECT O6 1 C8 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 C9 O7 N3 CONECT O7 1 C10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N2 H14 H14A CONECT N2 3 C14 HN2 HN2A CONECT N3 3 C10 C15 C19 CONECT C15 4 N3 C16 C17 H15 CONECT C16 3 C15 O8 N4 CONECT O8 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 N3 C18 H19 H19A CONECT N4 3 C16 C20 HN4 CONECT C20 4 N4 C21 C22 H20 CONECT C21 3 C20 O9 N5 CONECT O9 1 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT N5 3 C21 HN5 HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 2G0 83 HETNAM 2G0 (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihyd HETNAM 2 2G0 roxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexa HETNAM 3 2G0 noyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-c HETNAM 4 2G0 arboxamide FORMUL 2G0 C25 H45 N5 O8 RESIDUE 2GA 25 CONECT C14 4 C10 H141 H142 H143 CONECT C10 3 C14 N4 C1 CONECT N4 3 C10 N8 H4 CONECT N8 2 N4 C9 CONECT C9 3 N8 C13 C1 CONECT C13 4 C9 H131 H132 H133 CONECT C1 3 C10 C9 S11 CONECT S11 2 C1 C2 CONECT C2 3 S11 S3 N5 CONECT S3 2 C2 C6 CONECT N5 2 C2 N7 CONECT N7 2 N5 C6 CONECT C6 3 S3 N7 S12 CONECT S12 2 C6 C15 CONECT C15 4 S12 H151 H152 H153 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 2GA 25 HETNAM 2GA 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULF HETNAM 2 2GA ANYL-1,3,4-THIADIAZOLE FORMUL 2GA C8 H10 N4 S3 RESIDUE 2GF 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' O3' C2' CONECT O3' 1 C3' CONECT C2' 4 C3' C1' H2'2 H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H42 H41 CONECT C5 3 C4 C6 CL CONECT C6 3 N1 C5 H6 CONECT CL 1 C5 CONECT H1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2'2 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H42 1 N4 CONECT H41 1 N4 CONECT H6 1 C6 CONECT OP3 2 P H4 CONECT H4 1 OP3 END HET 2GF 32 HETSYN 2GF 5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE HETNAM 2GF [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3 HETNAM 2 2GF -oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate FORMUL 2GF C9 H11 Cl1 N3 O7 P1 RESIDUE 2GG 44 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 O3 CONECT C4 3 C3 C6 O3 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT O3 2 N1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2GG 44 HETNAM 2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GG C19 H17 Cl1 N2 O5 RESIDUE 2GJ 65 CONECT C25 4 C26 N24 H251 H252 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 N24 H291 H292 CONECT N24 3 C25 C29 C23 CONECT C23 4 N24 C20 H231 H232 CONECT C20 3 C23 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C7 H22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C7 H18 CONECT C7 3 C22 C18 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N1 2 C2 O5 CONECT O5 2 N1 C4 CONECT C4 3 C3 O5 C6 CONECT C6 3 C4 C13 C17 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 C32 C31 H30 CONECT C32 4 C30 H321 H322 H323 CONECT C31 4 C30 H311 H312 H313 CONECT C15 3 C14 O34 C16 CONECT O34 2 C15 H34 CONECT C16 3 C15 C17 H16 CONECT C17 3 C6 C16 O33 CONECT O33 2 C17 H33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H34 1 O34 CONECT H16 1 C16 CONECT H33 1 O33 END HET 2GJ 65 HETNAM 2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4- HETNAM 2 2GJ (MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GJ C26 H31 N3 O5 RESIDUE 2GL 27 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 O5 C4 C6 H5 CONECT O1 2 C1 HO1 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2GL 27 HETNAM 2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 2GL C8 H14 O5 RESIDUE 2GM 80 CONECT C10 4 C11 C9 H1 H2 CONECT C11 4 C10 C12 C5 H3 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 C3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C17 C15 N1 CONECT N1 3 C16 C2 H7 CONECT C2 3 N1 C3 H8 CONECT C3 3 C17 C2 C4 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C11 C4 N6 H11 CONECT N6 3 C5 C7 C8 CONECT C7 4 N6 H13 H14 H15 CONECT C8 4 N6 C9 H16 H17 CONECT C9 4 C10 C8 C18 H18 CONECT C18 3 C9 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H19 CONECT C21 4 N20 C22 O43 C23 CONECT C22 4 C21 H20 H21 H22 CONECT O43 2 C21 C41 CONECT C23 3 C21 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C41 C26 CONECT C41 4 O43 N25 O42 C40 CONECT O42 2 C41 H23 CONECT C40 4 C41 C39 N36 H24 CONECT C39 4 C40 C38 H25 H26 CONECT C38 4 C39 C37 H27 H28 CONECT C37 4 C38 N36 H29 H30 CONECT N36 3 C40 C37 C34 CONECT C34 3 N36 O35 C26 CONECT O35 1 C34 CONECT C26 4 N25 C34 C27 H31 CONECT C27 4 C26 C28 H32 H33 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H34 CONECT C30 3 C29 C31 H35 CONECT C31 3 C30 C32 H36 CONECT C32 3 C31 C33 H37 CONECT C33 3 C28 C32 H38 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 N1 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 N20 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 O42 CONECT H24 1 C40 CONECT H25 1 C39 CONECT H26 1 C39 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C26 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 C33 END HET 2GM 80 HETNAM 2GM Dihydroergotamine FORMUL 2GM C33 H37 N5 O5 RESIDUE 2GN 67 CONECT O25 1 S21 CONECT S21 4 O25 O24 N23 C18 CONECT O24 1 S21 CONECT N23 3 S21 C28 C27 CONECT C28 4 N23 C30 H281 H282 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 C29 CONECT C29 4 O31 C27 H291 H292 CONECT C27 4 N23 C29 H271 H272 CONECT C18 3 S21 C16 C22 CONECT C16 3 C18 C14 H16 CONECT C22 3 C18 CL2 C19 CONECT CL2 1 C22 CONECT C19 3 C22 C17 H19 CONECT C17 3 C19 CL1 C14 CONECT CL1 1 C17 CONECT C14 3 C16 C17 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 H10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C8 C1 CONECT C8 4 C3 N12 H81 H82 CONECT N12 3 C8 C9 C32 CONECT C9 4 N12 C4 H91 H92 CONECT C4 4 C9 C1 H41 H42 CONECT C1 3 C2 C3 C4 CONECT C32 4 N12 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 C06 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C06 3 C36 N01 N02 CONECT N01 2 C06 N04 CONECT N02 2 C06 N05 CONECT N05 2 N02 N04 CONECT N04 3 N01 N05 H04 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H10 1 N10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H04 1 N04 END HET 2GN 67 HETNAM 2GN N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetra HETNAM 2 2GN hydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morphol HETNAM 3 2GN inosulfonyl)benzamide FORMUL 2GN C27 H24 Cl2 N8 O4 S2 RESIDUE 2GP 38 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2GP 38 HETNAM 2GP GUANOSINE-2'-MONOPHOSPHATE FORMUL 2GP C10 H14 N5 O8 P1 RESIDUE 2GS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O2 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2GS 27 HETNAM 2GS 2-O-METHYL-ALPHA-D-GALACTOPYRANOSE FORMUL 2GS C7 H14 O6 RESIDUE 2GT 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 2 CB' CD' CONECT CD' 2 CC' HD' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD' 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET 2GT 42 HETNAM 2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2GT C13 H17 N2 O9 P1 RESIDUE 2GU 56 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 H2 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 N3 CONECT N2 3 C4 H3 H4 CONECT N3 2 C4 C5 CONECT C5 3 C2 N3 C6 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C14 H7 CONECT C11 3 C9 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 O1 N4 CONECT O1 1 C15 CONECT N4 3 C15 C16 H10 CONECT C16 3 N4 C17 C18 CONECT C17 3 C16 C21 H11 CONECT C18 3 C16 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 C24 CONECT C21 3 C17 C20 N5 CONECT N5 3 C21 C22 H14 CONECT C22 3 N5 O2 C23 CONECT O2 1 C22 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C20 C23 C25 C26 CONECT C25 4 C24 H17 H18 H19 CONECT C26 4 C24 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 N4 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 N5 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 END HET 2GU 56 HETNAM 2GU 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3, HETNAM 2 2GU 4-tetrahydroquinolin-7-yl)-2-fluorobenzamide FORMUL 2GU C26 H22 F1 N5 O2 RESIDUE 2GV 56 CONECT C12 3 C13 C17 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C12 C16 C7 CONECT C7 4 C17 C8 N2 H6 CONECT C8 4 C7 C9 C10 O1 CONECT C9 4 C8 H7 H8 H9 CONECT C10 4 C8 H10 H11 H12 CONECT O1 2 C8 C11 CONECT C11 3 O1 O2 N2 CONECT O2 1 C11 CONECT N2 3 C7 C11 C19 CONECT C18 3 C19 C22 H13 CONECT C19 3 N2 C18 C20 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C5 H15 CONECT C5 3 C21 C22 C1 CONECT C22 3 C18 C5 H16 CONECT C1 3 C5 C23 C26 CONECT C23 3 C1 C24 H17 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 N3 N4 CONECT N3 2 C25 C26 CONECT C26 3 C1 N3 H18 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H19 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 N5 H21 CONECT N5 2 C4 C6 CONECT C6 3 C24 N1 N5 CONECT N4 3 C25 H22 H23 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C26 CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 N4 CONECT H23 1 N4 END HET 2GV 56 HETNAM 2GV (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]pheny HETNAM 2 2GV l}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one FORMUL 2GV C26 H23 N5 O2 RESIDUE 2GW 70 CONECT CAP 3 CAN CBA H1 CONECT CAN 3 CAP CAM H2 CONECT CAM 3 CAN CAO H3 CONECT CAO 3 CAM CAQ H4 CONECT CAQ 3 CAO CBA H5 CONECT CBA 3 CAP CAQ CBB CONECT CBB 3 CBA CAR CBC CONECT CAR 3 CBB NBN H6 CONECT CBC 3 CBB OAA NAU CONECT OAA 1 CBC CONECT NAU 3 CBC CBD H7 CONECT CBD 3 NAU OAB NBN CONECT OAB 1 CBD CONECT NBN 3 CAR CBD C1' CONECT C1' 4 NBN O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' PBO CONECT PBO 4 O5' OAK OAC OAZ CONECT OAK 2 PBO H16 CONECT OAC 1 PBO CONECT OAZ 2 PBO PBP CONECT PBP 4 OAZ OAL OAD O1 CONECT OAL 2 PBP H17 CONECT OAD 1 PBP CONECT O1 2 PBP C1 CONECT C1 4 O1 O5 C2 H18 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H19 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT C4 4 C5 O4 C3 H23 CONECT O4 2 C4 H24 CONECT C3 4 C4 O3 C2 H25 CONECT O3 2 C3 H26 CONECT C2 4 C1 C3 O2 H27 CONECT O2 2 C2 H28 CONECT H1 1 CAP CONECT H2 1 CAN CONECT H3 1 CAM CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAR CONECT H7 1 NAU CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' xxCONECT H16 1 OAK xxCONECT H17 1 OAL CONECT H18 1 C1 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 CONECT H23 1 C4 CONECT H24 1 O4 CONECT H25 1 C3 CONECT H26 1 O3 CONECT H27 1 C2 CONECT H28 1 O2 END HET 2GW 70 HETNAM 2GW 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate FORMUL 2GW C21 H28 N2 O17 P2 RESIDUE 2GY 62 CONECT C5 3 C7 C12 H1 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C12 H5 CONECT C12 3 C5 C10 C13 CONECT C13 4 C12 C14 N2 H6 CONECT C14 4 C13 C15 C16 O1 CONECT C15 4 C14 H7 H8 H9 CONECT C16 4 C14 H10 H11 H12 CONECT O1 2 C14 C11 CONECT C11 3 O1 O2 N2 CONECT O2 1 C11 CONECT N2 3 C13 C11 C17 CONECT C17 4 N2 C18 C22 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 C21 C1 H18 CONECT C21 4 C20 C22 H19 H20 CONECT C22 4 C17 C21 H21 H22 CONECT C1 3 C20 C23 C26 CONECT C23 3 C1 C24 H23 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 N3 N4 CONECT N3 2 C25 C26 CONECT C26 3 C1 N3 H24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H25 CONECT C3 3 C2 C4 H26 CONECT C4 3 C3 N5 H27 CONECT N5 2 C4 C6 CONECT C6 3 C24 N1 N5 CONECT N4 3 C25 H28 H29 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C2 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 N4 CONECT H29 1 N4 END HET 2GY 62 HETNAM 2GY (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl HETNAM 2 2GY ]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one FORMUL 2GY C26 H29 N5 O2 RESIDUE 2H8 44 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 4 CAA CAR H4 H5 CONECT CAR 4 CAI CAJ OAM H6 CONECT CAJ 4 CAR CAB H7 H8 CONECT CAB 4 CAJ H9 H10 H11 CONECT OAM 2 CAR CAS CONECT CAS 4 OAM CAK CAT H12 CONECT CAK 4 CAS CAP H13 H14 CONECT CAP 3 CAK CAO CAH CONECT CAO 3 CAP OAG OAF CONECT OAG 1 CAO CONECT OAF 2 CAO H15 CONECT CAH 3 CAP CAQ H16 CONECT CAQ 4 CAH NAD CAT H17 CONECT NAD 3 CAQ H18 H19 CONECT CAT 4 CAS CAQ NAL H21 CONECT NAL 3 CAT CAN H22 CONECT CAN 3 NAL OAE CAC CONECT OAE 1 CAN CONECT CAC 4 CAN H23 H24 H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 CAR CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAS CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 OAF CONECT H16 1 CAH CONECT H17 1 CAQ CONECT H18 1 NAD CONECT H19 1 NAD CONECT H21 1 CAT CONECT H22 1 NAL CONECT H23 1 CAC CONECT H24 1 CAC CONECT H25 1 CAC END HET 2H8 44 HETNAM 2H8 (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cy HETNAM 2 2H8 clohex-1-ene-1-carboxylic acid FORMUL 2H8 C14 H24 N2 O4 RESIDUE 2HA 12 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 3 O2 C1 C3 CONECT C3 4 O3 C2 H3C1 H3C2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 2HA 12 HETNAM 2HA DIHYDROXYACETONE FORMUL 2HA C3 H6 O3 RESIDUE 2HC 20 CONECT CA 3 C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HOH CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HOH 1 OH END HET 2HC 20 HETSYN 2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID HETNAM 2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID FORMUL 2HC C9 H8 O3 RESIDUE 2HE 14 CONECT O3 2 P HO3 CONECT P 4 O3 O1 O2 CA CONECT O1 1 P CONECT O2 2 P HO2 CONECT CA 4 P CB HA HAA CONECT CB 4 CA O4 HB HBA CONECT O4 2 CB HO4 xxCONECT HO3 1 O3 xxCONECT HO2 1 O2 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO4 1 O4 END HET 2HE 14 HETNAM 2HE (2-hydroxyethyl)phosphonic acid FORMUL 2HE C2 H7 O4 P1 RESIDUE 2HF 21 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT F1 1 CE1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 F1 ND1 NE2 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND1 1 ND1 CONECT HD2 1 CD2 CONECT HXT 1 OXT CONECT HE2 1 NE2 END HET 2HF 21 HETNAM 2HF 2-fluoro-L-histidine FORMUL 2HF C6 H9 F1 N3 O2 1+ RESIDUE 2HG 18 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 O3 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 1 C5 CONECT C5 3 C4 O4 O5 CONECT O5 2 C5 HO5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 END HET 2HG 18 HETNAM 2HG (2R)-2-hydroxypentanedioic acid FORMUL 2HG C5 H8 O5 RESIDUE 2HI 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O5 CONECT O1 2 C4 C9 CONECT C7 3 C3 O2 C8 CONECT O2 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 O1 C8 O3 H9 CONECT O3 2 C9 HO3 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O4 2 C13 HO4 CONECT O5 2 C6 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 2HI 32 HETSYN 2HI 2,7,4'-TRIHYDROXYISOFLAVANONE HETNAM 2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4 HETNAM 2 2HI H-CHROMEN-4-ONE FORMUL 2HI C15 H12 O5 RESIDUE 2HK 67 CONECT O3 2 C28 H29 CONECT C28 3 O3 C27 C29 CONECT C27 3 C28 C26 H28 CONECT C26 3 C27 C25 H27 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C25 H31 CONECT C25 3 C26 C30 C22 CONECT C22 3 C25 C21 C23 CONECT C21 3 C22 C20 H24 CONECT C20 3 C21 C19 H23 CONECT C23 3 C22 C24 H25 CONECT C24 3 C23 C19 H26 CONECT C19 3 C20 C24 C18 CONECT C18 3 C19 N3 C16 CONECT N3 3 C18 N2 H32 CONECT N2 3 N3 C17 H22 CONECT C17 3 N2 C10 C16 CONECT C10 3 C17 C9 C11 CONECT C9 3 C10 C8 H16 CONECT C16 3 C18 C17 C15 CONECT C15 3 C16 C11 H21 CONECT C11 3 C10 C15 C12 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 O2 C8 CONECT O2 2 C13 C14 CONECT C14 4 O2 H18 H20 H19 CONECT C8 3 C9 C13 O1 CONECT O1 2 C8 C1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 N1 H5 H4 CONECT N1 3 C2 C7 C3 CONECT C7 4 N1 C6 H15 H14 CONECT C6 4 C7 C5 H13 H12 CONECT C5 4 C6 C4 H11 H10 CONECT C4 4 C5 C3 H9 H8 CONECT C3 4 N1 C4 H7 H6 CONECT H29 1 O3 CONECT H28 1 C27 CONECT H27 1 C26 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H24 1 C21 CONECT H23 1 C20 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H32 1 N3 CONECT H22 1 N2 CONECT H16 1 C9 CONECT H21 1 C15 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H20 1 C14 CONECT H19 1 C14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C2 CONECT H4 1 C2 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H13 1 C6 CONECT H12 1 C6 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H7 1 C3 CONECT H6 1 C3 END HET 2HK 67 HETNAM 2HK 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroi HETNAM 2 2HK ndeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol FORMUL 2HK C30 H31 N3 O3 RESIDUE 2HM 28 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C 3 O C2 OXT CONECT O 1 C CONECT C2 4 C11 C C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 2HM 28 HETNAM 2HM (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic HETNAM 2 2HM acid FORMUL 2HM C8 H15 N1 O4 RESIDUE 2HN 36 CONECT FAK 1 CAT CONECT CAT 3 FAK CAR CAU CONECT CAR 3 CAT FAI CAP CONECT FAI 1 CAR CONECT CAP 3 CAR FAG CAQ CONECT FAG 1 CAP CONECT CAQ 3 CAP FAH CAS CONECT FAH 1 CAQ CONECT CAS 3 CAQ FAJ CAU CONECT FAJ 1 CAS CONECT CAU 3 CAT CAS CAL CONECT CAL 4 CAU CAX HAL1 HAL2 CONECT CAX 4 CAL CAY CAO HAX CONECT CAY 4 CAX OAF CAN CAM CONECT OAF 2 CAY HAF CONECT CAN 3 CAY OAC OAA CONECT OAC 2 CAN HAC CONECT OAA 1 CAN CONECT CAO 3 CAX OAB CAW CONECT OAB 1 CAO CONECT CAW 4 CAO OAE CAV HAW CONECT OAE 2 CAW HAE CONECT CAV 4 CAW OAD CAM HAV CONECT OAD 2 CAV HAD CONECT CAM 4 CAY CAV HAM1 HAM2 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAX 1 CAX CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC 1 OAC CONECT HAW 1 CAW CONECT HAE 1 OAE CONECT HAV 1 CAV CONECT HAD 1 OAD END HET 2HN 36 HETSYN 2HN (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydrox HETSYN 2 2HN y-3-oxocyclohexane-1-carboxylic acid HETNAM 2HN (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4 HETNAM 2 2HN ,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid FORMUL 2HN C14 H11 F5 O6 RESIDUE 2HO 16 CONECT N1 3 C2 H1 H2 CONECT C4 3 C5 C11 C2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C9 F8 CONECT F10 1 C9 CONECT C9 3 C7 F10 C11 CONECT F8 1 C7 CONECT C11 3 C4 C9 H5 CONECT C2 3 N1 C4 O3 CONECT O3 1 C2 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 END HET 2HO 16 HETNAM 2HO 3,4-difluorobenzamide FORMUL 2HO C7 H5 F2 N1 O1 RESIDUE 2HP 7 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 END HET 2HP 7 HETNAM 2HP DIHYDROGENPHOSPHATE ION FORMUL 2HP H2 O4 P1 1- RESIDUE 2HQ 16 CONECT OAL 1 CAI CONECT CAI 3 OAL CAE CAJ CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA H1 CONECT CAA 3 CAF CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CAC H2 CONECT CAC 3 CAB CAD H3 CONECT CAD 3 CAE CAC NAH CONECT NAH 3 CAD CAJ H4 CONECT CAJ 3 CAI NAH OAK CONECT OAK 1 CAJ CONECT H1 1 CAF CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 NAH END HET 2HQ 16 HETNAM 2HQ 5-chloro-1H-indole-2,3-dione FORMUL 2HQ C8 H4 Cl1 N1 O2 RESIDUE 2HR 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HR 47 HETNAM 2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HR C16 H27 O3 P1 RESIDUE 2HS 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HS 47 HETNAM 2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HS C16 H27 O3 P1 RESIDUE 2HT 16 CONECT C24 3 C25 C31 C23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 C31 CONECT N30 1 C29 CONECT C29 2 C28 N30 CONECT C27 3 C26 C28 H27 CONECT C25 3 C24 C26 H25 CONECT C31 3 C24 C28 H31 CONECT C23 4 C24 H23 H23A H23B CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 2HT 16 HETNAM 2HT 3-methylbenzonitrile FORMUL 2HT C8 H7 N1 RESIDUE 2HU 18 CONECT O1 1 N2 CONECT N2 3 O1 O3 C4 CONECT O3 1 N2 CONECT C4 3 N2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C4 C11 H12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET 2HU 18 HETNAM 2HU 5-nitro-1H-indole FORMUL 2HU C8 H6 N2 O2 RESIDUE 2HV 44 CONECT O1 1 C5 CONECT C5 3 O1 C3 N2 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C4 3 C3 S H4 CONECT S 2 C4 C2 CONECT C2 3 N1 S N CONECT N 3 C2 C1 H3 CONECT C1 3 N O C CONECT O 1 C1 CONECT C 4 C1 H1 H2 H CONECT N2 3 C5 C6 H5 CONECT C6 3 N2 C11 C7 CONECT C11 3 C6 C10 N3 CONECT C10 3 C11 C9 H9 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C6 C8 H6 CONECT N3 3 C11 C16 C12 CONECT C16 4 N3 C15 H18 H19 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 C14 C12 H12 H13 CONECT C12 4 N3 C13 H11 H10 CONECT H4 1 C4 CONECT H3 1 N CONECT H1 1 C CONECT H2 1 C CONECT H 1 C CONECT H5 1 N2 CONECT H9 1 C10 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C7 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H11 1 C12 CONECT H10 1 C12 END HET 2HV 44 HETNAM 2HV 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazo HETNAM 2 2HV le-4-carboxamide FORMUL 2HV C17 H20 N4 O2 S1 RESIDUE 2HW 42 CONECT O 1 C10 CONECT C10 3 O C11 N3 CONECT C11 3 C10 C14 N4 CONECT C14 3 C11 N6 N5 CONECT N6 3 C14 H18 H17 CONECT N5 2 C14 C13 CONECT C13 3 N5 C12 H16 CONECT C12 3 C13 N4 H15 CONECT N4 2 C11 C12 CONECT N3 3 C10 C9 H14 CONECT C9 3 N3 C8 C5 CONECT C8 3 C9 N2 H13 CONECT N2 2 C8 C7 CONECT C7 3 N2 C6 H12 CONECT C6 3 C7 C5 H11 CONECT C5 3 C9 C6 N1 CONECT N1 3 C5 C3 C4 CONECT C3 4 N1 C2 H7 H8 CONECT C2 4 C3 C1 H5 H6 CONECT C1 4 C2 C H4 H3 CONECT C4 4 N1 C H10 H9 CONECT C 4 C1 C4 N H CONECT N 3 C H1 H2 CONECT H18 1 N6 CONECT H17 1 N6 CONECT H16 1 C13 CONECT H15 1 C12 CONECT H14 1 N3 CONECT H13 1 C8 CONECT H12 1 C7 CONECT H11 1 C6 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H10 1 C4 CONECT H9 1 C4 CONECT H 1 C CONECT H1 1 N CONECT H2 1 N END HET 2HW 42 HETNAM 2HW 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}p HETNAM 2 2HW yrazine-2-carboxamide FORMUL 2HW C15 H19 N7 O1 RESIDUE 2HX 55 CONECT C1 4 C2 C6 C14 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 C7 CONECT C4 4 N3 C5 H4 H5 CONECT C5 4 C4 C6 N25 H6 CONECT C6 4 C1 C5 O33 H7 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H10 CONECT C12 3 C7 C11 N13 CONECT N13 3 C12 C15 H11 CONECT C14 4 C1 H12 H13 H14 CONECT C15 3 N13 C16 O17 CONECT C16 3 C15 C18 N22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H15 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 F24 CONECT C21 3 C20 N22 C23 CONECT N22 2 C16 C21 CONECT C23 3 C21 C26 C30 CONECT F24 1 C20 CONECT N25 3 C5 H17 H18 CONECT C26 3 C23 C27 F32 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 H21 CONECT C29 3 C28 C30 H22 CONECT C30 3 C23 C29 F31 CONECT F31 1 C30 CONECT F32 1 C26 CONECT O33 2 C6 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 N13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N25 CONECT H18 1 N25 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 O33 END HET 2HX 55 HETNAM 2HX N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1- HETNAM 2 2HX yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridin HETNAM 3 2HX e-2-carboxamide FORMUL 2HX C23 H22 F3 N5 O2 RESIDUE 2HY 50 CONECT C1 3 N1 O1 N2 CONECT F1 1 C11 CONECT N1 3 C1 C4 C5 CONECT O1 1 C1 CONECT C2 4 N2 C3 C13 H2 CONECT F2 1 C11 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C20 CONECT C3 3 C2 C4 C20 CONECT F3 1 C11 CONECT N3 1 C19 CONECT O3 2 C20 C21 CONECT C4 3 N1 C3 C23 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 F3 C7 CONECT C13 3 C2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 2 N3 C16 CONECT C20 3 O2 C3 O3 CONECT C21 4 O3 C22 H21 H21A CONECT C22 4 C21 O33 H22 H22A CONECT C23 4 C4 H23 H23A H23B CONECT O33 2 C22 HO33 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO33 1 O33 END HET 2HY 50 HETNAM 2HY 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1- HETNAM 2 2HY [3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin HETNAM 3 2HY e-5-carboxylate FORMUL 2HY C22 H18 F3 N3 O4 RESIDUE 2IA 36 CONECT I 1 C2' CONECT P 4 O2P O3P O5' O1P CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O2P 2 P HO2P CONECT C2' 4 I C1' C3' H2' CONECT O3P 2 P HO3P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H1 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO2P 1 O2P CONECT H2' 1 C2' xxCONECT HO3P 1 O3P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O1P 1 P CONECT H1 1 C4' END HET 2IA 36 HETNAM 2IA 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) FORMUL 2IA C10 H13 I1 N5 O6 P1 RESIDUE 2IB 15 CONECT C 4 C1 H1 H2 H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I2 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2IB 15 HETNAM 2IB 2-IODOBENZYL GROUP FORMUL 2IB C7 H7 I1 RESIDUE 2IC 57 CONECT C2 3 C3 C9 CL1 CONECT C3 3 C2 C5 H3 CONECT C8 3 C9 C6 N11 CONECT C9 3 C2 C8 H9 CONECT C12 3 N11 N13 O56 CONECT C14 4 C15 C22 N13 C50 CONECT C15 4 C14 N18 H151 H152 CONECT N18 3 C15 C19 C36 CONECT C19 4 N18 C22 H191 H192 CONECT C22 4 C14 C19 C24 H22 CONECT C24 3 C22 C32 C25 CONECT C27 3 C25 C29 H27 CONECT C30 3 C32 C29 H30 CONECT C32 3 C24 C30 H32 CONECT C34 2 C29 N35 CONECT CL1 1 C2 CONECT C5 3 C3 C6 CL57 CONECT C6 3 C8 C5 H6 CONECT N11 3 C8 C12 C50 CONECT N13 3 C12 C14 C52 CONECT C25 3 C24 C27 H25 CONECT C29 3 C27 C30 C34 CONECT N35 1 C34 CONECT C36 4 N18 C39 H361 H362 CONECT C39 3 C36 S40 C44 CONECT S40 2 C39 C41 CONECT C41 3 S40 C43 H41 CONECT C43 3 C41 C44 C46 CONECT C44 3 C39 C43 H44 CONECT C46 3 C43 O47 O48 CONECT O47 1 C46 CONECT O48 2 C46 HO48 CONECT C50 3 C14 N11 O51 CONECT O51 1 C50 CONECT C52 4 N13 H521 H522 H523 CONECT O56 1 C12 CONECT CL57 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H41 1 C41 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 2IC 57 HETNAM 2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M HETNAM 2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL] HETNAM 3 2IC -3-THIOPHENECARBOXYLICACID FORMUL 2IC C26 H20 Cl2 N4 O4 S1 RESIDUE 2IG 53 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT N5 3 C10 C13 C18 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 C16 CONECT C16 4 O1 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 N5 C17 C19 CONECT C19 3 C9 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 2IG 53 HETNAM 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID HETNAM 2 2IG INE-2,4-DIAMINE FORMUL 2IG C22 H25 N5 O1 RESIDUE 2IH 34 CONECT C1 3 C5 N2 H1 CONECT C5 3 C1 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 H3 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 N15 H16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C16 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 END HET 2IH 34 HETSYN 2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE HETNAM 2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) FORMUL 2IH C12 H18 N4 RESIDUE 2IM 17 CONECT N2 2 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C5 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET 2IM 17 HETNAM 2IM PIPERIDIN-2-IMINE FORMUL 2IM C5 H10 N2 RESIDUE 2IN 56 CONECT N4 3 C18 HN41 HN42 CONECT N5 2 C18 HN5 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 HN3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 H81 H82 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 HO3 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O2 O1 C1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H11 H12A CONECT C4 3 C1 C3 C19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C21 H2 CONECT C21 3 C2 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C4 C20 H19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 2IN 56 HETNAM 2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN HETNAM 2 2IN ZYL}GLYCINAMIDE FORMUL 2IN C20 H25 N5 O5 S1 RESIDUE 2IP 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 END HET 2IP 34 HETNAM 2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE FORMUL 2IP C6 H14 O12 P2 RESIDUE 2IW 53 CONECT C1 4 C2 C3 C4 H1 CONECT N1 3 C4 C5 C23 CONECT O1 1 C4 CONECT C2 4 C1 C7 C8 H2 CONECT N2 2 C15 C16 CONECT O2 1 C5 CONECT C3 4 C1 C5 C6 H3 CONECT N3 3 C10 C11 HN3 CONECT O3 1 C11 CONECT C4 3 C1 N1 O1 CONECT C5 3 N1 O2 C3 CONECT C6 4 C3 C8 C9 H6 CONECT C7 3 C2 C9 H7 CONECT C8 4 C2 C6 H8 H8A CONECT C9 3 C6 C7 H9 CONECT C10 3 N3 C15 C19 CONECT C11 3 N3 O3 C26 CONECT C12 3 C13 C16 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 C17 CONECT C15 3 N2 C10 C14 CONECT C16 3 N2 C12 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 H19 CONECT C20 4 C13 H20 H20A H20B CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N1 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C11 C21 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET 2IW 53 HETSYN 2IW IWR-2 HETNAM 2IW 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H HETNAM 2 2IW -4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)ben HETNAM 3 2IW zamide FORMUL 2IW C26 H21 N3 O3 RESIDUE 2J1 29 CONECT CL 1 C1 CONECT C1 3 CL C2 C12 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 C7 C5 CONECT C7 4 C6 C8 H2 H3 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C5 H8 H9 CONECT C5 3 C6 C10 N CONECT N 3 C5 C4 H10 CONECT C4 3 C3 N C11 CONECT C11 3 C4 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C12 O2 O1 CONECT O2 2 C13 H12 CONECT O1 1 C13 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N CONECT H11 1 C11 CONECT H12 1 O2 END HET 2J1 29 HETNAM 2J1 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic a HETNAM 2 2J1 cid FORMUL 2J1 C13 H12 Cl1 N1 O2 RESIDUE 2J2 29 CONECT C4 3 C5 C9 N CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C10 3 O1 O C9 CONECT O1 2 C10 H7 CONECT O 1 C10 CONECT C9 4 C4 C8 C10 H8 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H9 CONECT N 3 C4 C3 H10 CONECT C3 3 C2 N C11 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C H12 CONECT C 3 C1 C12 CL CONECT CL 1 C CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 O1 CONECT H8 1 C9 CONECT H9 1 C1 CONECT H10 1 N CONECT H11 1 C11 CONECT H12 1 C12 END HET 2J2 29 HETNAM 2J2 (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxy HETNAM 2 2J2 lic acid FORMUL 2J2 C13 H12 Cl1 N1 O2 RESIDUE 2J8 66 CONECT SE1 2 C05 C07 CONECT SE2 2 C12 C14 CONECT SE3 2 C19 C21 CONECT C01 3 C02 C21 N22 CONECT C02 3 C01 N03 O25 CONECT N03 3 C02 C04 HN03 CONECT C04 4 N03 C05 C28 H04 CONECT C05 3 SE1 C04 N24 CONECT C07 3 SE1 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 3 C08 N10 O26 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C31 H11 CONECT C12 3 SE2 C11 N23 CONECT C14 3 SE2 C15 H14 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 N17 O27 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 SE3 C18 N22 CONECT C21 3 SE3 C01 H21 CONECT N22 2 C01 C19 CONECT N23 2 C12 C15 CONECT N24 2 C05 C08 CONECT O25 1 C02 CONECT O26 1 C09 CONECT O27 1 C16 CONECT C28 4 C04 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 4 C11 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C18 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT HN03 1 N03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 2J8 66 HETSYN 2J8 cyclic-tris-(S)-valineselenazole, QZ59-SSS HETNAM 2J8 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena HETNAM 2 2J8 -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12, HETNAM 3 2J8 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2, HETNAM 4 2J8 9,16-trione FORMUL 2J8 C24 H30 N6 O3 Se3 RESIDUE 2J9 27 CONECT CAG 4 CAH CAN H1 H2 CONECT CAH 4 CAG CAN H3 H4 CONECT CAN 4 CAG CAH NAO H5 CONECT NAO 3 CAN CAI CAL CONECT CAI 4 NAO NAJ H6 H7 CONECT NAJ 3 CAI SAP H8 CONECT SAP 4 NAJ OAA OAB CAM CONECT OAA 1 SAP CONECT OAB 1 SAP CONECT CAM 3 SAP CAL CAF CONECT CAL 3 NAO CAM CAE CONECT CAE 3 CAL CAD H9 CONECT CAD 3 CAE CAK H10 CONECT CAK 3 CAD FAC CAF CONECT FAC 1 CAK CONECT CAF 3 CAM CAK H11 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAN CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 NAJ CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 CAF END HET 2J9 27 HETNAM 2J9 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadi HETNAM 2 2J9 azine 1,1-dioxide FORMUL 2J9 C10 H11 F1 N2 O2 S1 RESIDUE 2JC 16 CONECT N 3 CA C3 H1 CONECT CA 4 N C H3 H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT C1 4 C3 H5 H6 H2 CONECT C3 4 N C1 H7 H8 CONECT O1 2 C H9 CONECT H1 1 N CONECT H3 1 CA CONECT H4 1 CA CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 O1 CONECT H2 1 C1 END HET 2JC 16 HETNAM 2JC N-ethylglycine FORMUL 2JC C4 H9 N1 O2 RESIDUE 2JH 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C1 H4 CONECT CB 4 CA CG H5 H6 CONECT C1 3 CA O O1 CONECT O 1 C1 CONECT CG 4 CB CD1 CD2 H8 CONECT CD1 4 CG CE H9 H10 CONECT CD2 4 CG CE H11 H12 CONECT CE 4 CD1 CD2 H13 H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H8 1 CG CONECT H9 1 CD1 CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CD2 CONECT H13 1 CE CONECT H14 1 CE CONECT O1 2 C1 H3 CONECT H3 1 O1 END HET 2JH 23 HETNAM 2JH 3-cyclobutyl-L-alanine FORMUL 2JH C7 H13 N1 O2 RESIDUE 2JZ 64 CONECT C4 3 C7 C3 H4 CONECT C5 3 C8 C13 H5 CONECT C6 3 C21 C3 H6 CONECT C7 3 C4 C24 H7 CONECT C8 3 C5 C18 H8 CONECT C10 3 C20 C12 H10 CONECT C13 3 C5 N29 H13 CONECT C15 3 C20 C25 H15 CONECT C17 4 C16 N33 H17 H17A CONECT C20 3 C10 C15 N35 CONECT C21 3 C6 C24 C16 CONECT C22 3 C11 C18 N29 CONECT C24 3 C7 C21 F38 CONECT C26 3 N30 N31 N33 CONECT C28 3 N31 N32 N35 CONECT C1 4 O36 H1 H1A H1B CONECT C2 4 O37 H2 H2A H2B CONECT C3 3 C4 C6 H3 CONECT C9 3 C11 C19 H9 CONECT C11 3 C22 C9 H11 CONECT C12 3 C10 C23 H12 CONECT C14 3 C18 C19 H14 CONECT C16 4 C17 C21 H16 H16A CONECT C18 3 C8 C22 C14 CONECT C19 3 C9 C14 N34 CONECT C23 3 C12 C25 O36 CONECT C25 3 C15 C23 O37 CONECT C27 3 N30 N32 N34 CONECT N29 2 C13 C22 CONECT N30 2 C26 C27 CONECT N31 2 C26 C28 CONECT N32 2 C28 C27 CONECT N33 3 C17 C26 HN33 CONECT N34 3 C19 C27 HN34 CONECT N35 3 C20 C28 HN35 CONECT O36 2 C1 C23 CONECT O37 2 C2 C25 CONECT F38 1 C24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN33 1 N33 CONECT HN34 1 N34 CONECT HN35 1 N35 END HET 2JZ 64 HETNAM 2JZ N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethy HETNAM 2 2JZ l]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine FORMUL 2JZ C28 H26 F1 N7 O2 RESIDUE 2K4 16 CONECT C5 3 C2 C9 H5 CONECT C2 3 C5 N6 C1 CONECT N6 3 C2 N7 H6 CONECT N7 2 N6 C3 CONECT C3 3 N7 C1 H3 CONECT C1 3 C2 C3 C4 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 O10 CONECT O10 2 C9 H10 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 O10 END HET 2K4 16 HETNAM 2K4 1H-INDAZOL-6-OL FORMUL 2K4 C7 H6 N2 O1 RESIDUE 2KD 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 C07 CONECT C06 3 N01 C05 C10 CONECT C07 3 C05 C08 H2 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H3 CONECT C10 3 C06 C09 H4 CONECT C11 3 C02 O14 N15 CONECT C12 3 C04 O23 O24 CONECT C13 3 C08 C25 C29 CONECT O14 1 C11 CONECT N15 3 C11 C16 H5 CONECT C16 4 N15 C17 C19 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 3 C17 C30 C34 CONECT C19 3 C16 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 H9 H10 H11 CONECT O23 1 C12 CONECT O24 2 C12 H12 CONECT C25 3 C13 C26 H13 CONECT C26 3 C25 C27 CL CONECT C27 3 C26 C28 H14 CONECT C28 3 C27 C29 H15 CONECT C29 3 C13 C28 H16 CONECT C30 3 C18 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 C33 O36 CONECT C33 3 C32 C34 H19 CONECT C34 3 C18 C33 H20 CONECT CL 1 C26 CONECT O36 2 C32 H21 CONECT H1 1 C03 CONECT H2 1 C07 CONECT H3 1 C09 CONECT H4 1 C10 CONECT H5 1 N15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 O24 CONECT H13 1 C25 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 O36 END HET 2KD 57 HETNAM 2KD 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-metho HETNAM 2 2KD xy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic ac HETNAM 3 2KD id FORMUL 2KD C27 H21 Cl1 N2 O6 RESIDUE 2KJ 33 CONECT OA2 1 C CONECT C 3 OA2 OA1 CA CONECT OA1 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H13 CONECT NH1 3 CZ OH H15 CONECT OH 2 NH1 C2 CONECT C2 4 OH C1 H16 H17 CONECT C1 4 C2 H18 H19 H20 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH2 CONECT H15 1 NH1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 END HET 2KJ 33 HETNAM 2KJ N~5~-(N-ethoxycarbamimidoyl)-L-ornithine FORMUL 2KJ C8 H18 N4 O3 RESIDUE 2KL 54 CONECT O13 1 C12 CONECT C12 3 O13 N14 C8 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C8 3 C12 S7 C9 CONECT S7 2 C8 C6 CONECT C9 3 C8 C5 H9 CONECT C5 3 C9 C6 C4 CONECT C6 3 S7 C5 N3 CONECT N3 2 C6 C2 CONECT C2 3 N3 N11 N1 CONECT N11 3 C2 H111 H112 CONECT N1 2 C2 C4 CONECT C4 3 C5 N1 C10 CONECT C10 3 C4 C17 C21 CONECT C17 3 C10 C18 H17 CONECT C21 3 C10 CL1 C20 CONECT CL1 1 C21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C17 C19 O24 CONECT O24 2 C18 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C31 CONECT C28 4 N27 C29 H281 H282 CONECT C31 4 N27 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET 2KL 54 HETNAM 2KL 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phen HETNAM 2 2KL yl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide FORMUL 2KL C21 H23 Cl2 N5 O2 S1 RESIDUE 2KT 13 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C3 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O1 END HET 2KT 13 HETSYN 2KT 2-OXOBUTANOIC ACID HETNAM 2KT 2-KETOBUTYRIC ACID FORMUL 2KT C4 H6 O3 RESIDUE 2KU 28 CONECT C15 4 O12 H151 H152 H153 CONECT C13 4 C12 O12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 H111 H112 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N10 3 C11 C6 H10 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT O12 2 C15 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 END HET 2KU 28 HETNAM 2KU N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE FORMUL 2KU C9 H13 N5 O1 RESIDUE 2L8 73 CONECT N1 3 C2 C6 C1' CONECT P1 4O5'1 OP3 OP1 OP2 CONECT N11 3 C21 C61 C1'1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N3 3 C2 C4 H3 CONECT N31 3 C21 C41 H1N3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C5 3 C4 C6 C7 CONECT C51 3 C41 C61 C71 CONECT C6 3 N1 C5 H6 CONECT C61 3 N11 C51 H1C6 CONECT C7 4 C5 H71 H73 H72 CONECT C71 4 C51 H1C7 H1CA H1CB CONECT C1' 4 N1 C2' O4' H1' CONECT C1'1 4 N11 C2'1 O4'1 H11' CONECT C1A 4 C2A O3'1 H1A H1AA CONECT C2' 4 C1' C3' H2' H2'A CONECT C2'1 4C1'1 C3'1 HC2' H12' CONECT C2A 3 C1A C3A N4A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3'1 4C2'1 O3'1 C4'1 H13' CONECT O3'1 2 C1A C3'1 CONECT C3A 3 C2A N6A H3A CONECT C4' 4 C3' O4' C7A H4' CONECT O4' 2 C1' C4' CONECT C4'1 4C3'1 O4'1 C5'1 H14' CONECT O4'1 2C1'1 C4'1 CONECT N4A 2 C2A N5A CONECT C5'1 4C4'1 O5'1 HC5' H15' CONECT O5'1 2 P1 C5'1 CONECT N5A 2 N4A N6A CONECT N6A 3 C3A N5A C7A CONECT C7A 4 C4' N6A H7AA H7AB CONECT OP3 2 P1 HOP3 CONECT OP1 1 P1 CONECT H3 1 N3 CONECT H1N3 1 N31 CONECT H6 1 C6 CONECT H1C6 1 C61 CONECT HC2' 1C2'1 CONECT H2' 1 C2' CONECT HC5' 1C5'1 CONECT H1' 1 C1' CONECT H11' 1C1'1 CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H2'A 1 C2' CONECT H12' 1C2'1 CONECT H3' 1 C3' CONECT H13' 1C3'1 CONECT H3A 1 C3A CONECT H4' 1 C4' CONECT H14' 1C4'1 CONECT H15' 1C5'1 CONECT H71 1 C7 CONECT H1C7 1 C71 CONECT H73 1 C7 CONECT H1CA 1 C71 CONECT H72 1 C7 CONECT H1CB 1 C71 CONECT H7AA 1 C7A CONECT H7AB 1 C7A CONECT OP2 2 P1 HOP2 CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET 2L8 73 HETNAM 2L8 [(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2, HETNAM 2 2L8 4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2 HETNAM 3 2L8 -yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl- HETNAM 4 2L8 2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran HETNAM 5 2L8 -2-yl]methyl dihydrogen phosphate FORMUL 2L8 C23 H30 N7 O12 P1 RESIDUE 2LA 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT N1 3 C2 C6 H1N1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C7 N11 H10 H10A CONECT N11 3 C10 HN11 HN1A CONECT OP1 1 P CONECT C2' 4 C1' C3' H12' H22' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT H1N1 1 N1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1' 1 C1' CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET 2LA 43 HETNAM 2LA 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D HETNAM 2 2LA -erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]p HETNAM 3 2LA yrimidin-4-one FORMUL 2LA C12 H18 N5 O7 P1 RESIDUE 2LD 29 CONECT C4 3 C6 C2 H1 CONECT C5 3 C6 C3 H2 CONECT C6 3 C4 C5 C12 CONECT C7 3 C10 C9 H3 CONECT C8 3 C9 N14 H4 CONECT C10 3 C7 C11 O16 CONECT C13 4 C9 C12 H5 H6 CONECT C1 3 C2 C3 H7 CONECT C2 3 C4 C1 H8 CONECT C3 3 C5 C1 H9 CONECT C9 3 C7 C8 C13 CONECT C11 3 C10 N14 O15 CONECT C12 4 C6 C13 H11 H12 CONECT N14 3 C8 C11 H10 CONECT O15 1 C11 CONECT O16 2 C10 H13 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 O16 CONECT H10 1 N14 END HET 2LD 29 HETNAM 2LD 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one FORMUL 2LD C13 H13 N1 O2 RESIDUE 2LE 29 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 H19 H29 H39 CONECT H1 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT HO1 1 O1 CONECT H3A 1 C3 END HET 2LE 29 HETNAM 2LE (2R,5S)-5-pentyltetrahydrofuran-2-ol FORMUL 2LE C9 H18 O2 RESIDUE 2LF 35 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 C5' CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H'2' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C8 C4' O5' H5' CONECT O5' 2 P C5' CONECT HN1 1 N1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H'2' 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P END HET 2LF 35 HETNAM 2LF (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hex HETNAM 2 2LF ahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen HETNAM 3 2LF phosphate FORMUL 2LF C10 H12 N5 O7 P1 RESIDUE 2LG 48 CONECT C4 4 C1 C9 H41 H42 CONECT C6 4 C2 C9 H61 H62 CONECT C7 3 C3 S5 N10 CONECT C8 2 C3 N11 CONECT C13 3 C15 C12 C16 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C21 S20 CONECT C21 3 C17 C18 H21 CONECT C26 4 C28 N22 H261 H262 CONECT C28 4 C26 H281 H282 H283 CONECT C1 3 C4 C2 C3 CONECT C2 3 C6 C1 S5 CONECT C3 3 C7 C8 C1 CONECT S5 2 C7 C2 CONECT C9 4 C4 C6 H91 H92 CONECT N10 3 C7 C12 H10 CONECT N11 1 C8 CONECT C12 3 C13 N10 O14 CONECT O14 1 C12 CONECT C16 3 C13 C18 CL19 CONECT C18 3 C21 C16 H18 CONECT CL19 1 C16 CONECT S20 4 C17 N22 O23 O24 CONECT N22 3 C26 S20 C25 CONECT O23 1 S20 CONECT O24 1 S20 CONECT C25 4 N22 C27 H251 H252 CONECT C27 4 C25 H271 H272 H273 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 2LG 48 HETNAM 2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHE HETNAM 2 2LG N-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE FORMUL 2LG C19 H20 Cl1 N3 O3 S2 RESIDUE 2LI 73 CONECT C4 3 C5 C35 C3 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 N17 C1 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 4 C15 C11 C16 C14 CONECT C15 4 C13 H15 H15A H15B CONECT C20 4 C26 N21 C19 H20 CONECT C22 3 N21 C23 O25 CONECT C26 4 C20 C27 H26 H26A CONECT C28 3 C29 C27 H28 CONECT F34 1 C29 CONECT C29 3 C28 F34 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 F33 C32 CONECT F33 1 C31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C26 C28 C32 CONECT N21 3 C20 C22 HN21 CONECT C23 4 C22 H23 H23A H23B CONECT O25 1 C22 CONECT C19 4 C20 O24 C18 H19 CONECT O24 2 C19 HO24 CONECT C18 4 C19 N17 H18 H18A CONECT N17 3 C6 C18 HN17 CONECT C35 3 C4 N36 H35 CONECT C3 3 C4 N37 C2 CONECT N37 3 C3 N36 HN37 CONECT N36 2 C35 N37 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C13 C12 CONECT C12 3 C7 C11 H12 CONECT C16 4 C13 H16 H16A H16B CONECT C14 4 C13 H14 H14A H14B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT HO24 1 O24 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN17 1 N17 CONECT H35 1 C35 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN37 1 N37 END HET 2LI 73 HETNAM 2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetr HETNAM 2 2LI ahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2- HETNAM 3 2LI hydroxypropyl]acetamide FORMUL 2LI C29 H36 F2 N4 O2 RESIDUE 2LM 43 CONECT C 3 O1 CA O2 CONECT N 2 CA C4A CONECT O1 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 4 CA CG HB HBA CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT C2A 4 C2 H2A H2A1 H2A2 CONECT C4A 4 N C4 H4A H4A1 CONECT C5A 4 C5 OP4 H5A H5A1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT O2 2 C H2 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5A1 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H4A1 1 C4A CONECT H2 1 O2 END HET 2LM 43 HETNAM 2LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 2LM ridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic aci HETNAM 3 2LM d FORMUL 2LM C13 H19 N2 O7 P1 S1 RESIDUE 2LP 20 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C8 HC5 CONECT O6 2 C2 HO6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 H141 H142 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 2LP 20 HETNAM 2LP 2-ALLYLPHENOL FORMUL 2LP C9 H10 O1 RESIDUE 2LU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA HC1 HC2 HC3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 2LU 22 HETSYN 2LU LEUCINE - REDUCED CARBONYL HETNAM 2LU 2-AMINO-4-METHYL-PENTANYL GROUP FORMUL 2LU C6 H15 N1 RESIDUE 2M3 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H2 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N3 N7 CONECT C8 3 N7 C9 C10 CONECT C11 4 C12 C15 C9 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C15 4 C11 N14 H15 H15A CONECT C16 3 C17 N14 O18 CONECT C17 4 C16 C19 C25 C26 CONECT C19 3 C17 C24 N20 CONECT C21 3 N20 C22 H21 CONECT C23 3 C24 C22 H23 CONECT C24 3 C19 C23 H24 CONECT N3 2 C2 C6 CONECT N7 3 C6 C8 HN7 CONECT C9 3 C5 C8 C11 CONECT C10 4 C8 H10 H10A H10B CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C15 C16 C13 CONECT O18 1 C16 CONECT N20 2 C19 C21 CONECT C22 3 C21 C23 H22 CONECT C25 4 C17 C26 H25 H25A CONECT C26 4 C17 C25 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 2M3 48 HETNAM 2M3 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl HETNAM 2 2M3 ]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine FORMUL 2M3 C21 H22 N4 O1 RESIDUE 2M4 45 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C12 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C4 H3 CONECT O3 2 C3 H22 CONECT C4 4 C3 O4 C11 H4 CONECT O4 2 C4 C5 CONECT C5 4 O4 O5 C10 H5 CONECT O5 2 C5 C6 CONECT C6 4 O5 C7 C8 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 H7 H7A CONECT O7 2 C8 HO7 CONECT C8 4 C6 O7 C9 H8 CONECT O8 2 C9 HO8 CONECT C9 4 C8 O8 C10 H9 CONECT O9 2 C10 HO9 CONECT C10 4 C5 C9 O9 H10 CONECT O10 2 C11 HO10 CONECT C11 4 C4 O10 C12 H11 CONECT O11 2 C12 HO11 CONECT C12 4 C2 C11 O11 H12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H22 1 O3 END HET 2M4 45 HETNAM 2M4 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose FORMUL 2M4 C12 H22 O11 RESIDUE 2M5 30 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAN CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 CAI H6 CONECT O6 2 C6 HO6 CONECT CAI 4 C6 HAI HAIA HAIB CONECT CAN 4 O1 HAN HANA HANB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN END HET 2M5 30 HETNAM 2M5 methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside FORMUL 2M5 C8 H16 O6 RESIDUE 2M6 90 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBJ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 CBT H6 CONECT O6 2 C6 HO6 CONECT CAL 4 CAM CAQ OBG HAL CONECT CAM 4 CAL CAN OAS HAM CONECT CAN 4 CAM CAO OAT HAN CONECT CAO 4 CAN OAP OBS HAO CONECT OAP 2 CAO CAQ CONECT CAQ 4 CAL OAP CAR HAQ CONECT CAR 4 CAQ OBF HAR HARA CONECT OAS 2 CAM CAX CONECT OAT 2 CAN HOAT CONECT CAU 4 CAV CAZ OBB HAU CONECT CAV 4 CAU CAW OBC HAV CONECT CAW 4 CAV CAX OBE HAW CONECT CAX 4 OAS CAW OAY HAX CONECT OAY 2 CAX CAZ CONECT CAZ 4 CAU OAY CBA HAZ CONECT CBA 4 CAZ OBD HBA HBAA CONECT OBB 2 CAU HOBB CONECT OBC 2 CAV HOBC CONECT OBD 2 CBA HOBD CONECT OBE 2 CAW CBK CONECT OBF 2 CAR HOBF CONECT OBG 2 CAL HOBG CONECT CBH 4 CBI CBM OBO HBH CONECT CBI 4 CBH CBJ OBP HBI CONECT CBJ 4 O1 CBI CBK HBJ CONECT CBK 4 OBE CBJ OBL HBK CONECT OBL 2 CBK CBM CONECT CBM 4 CBH OBL CBN HBM CONECT CBN 4 CBM OBQ HBN HBNA CONECT OBO 2 CBH HOBO CONECT OBP 2 CBI HOBP CONECT OBQ 2 CBN HOBQ CONECT OBS 2 CAO H44 CONECT CBT 4 C6 HBT HBTA HBTB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HOAT 1 OAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HOBB 1 OBB CONECT HOBC 1 OBC CONECT HOBD 1 OBD CONECT HOBF 1 OBF CONECT HOBG 1 OBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HOBO 1 OBO CONECT HOBP 1 OBP CONECT HOBQ 1 OBQ CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBTB 1 CBT CONECT H44 1 OBS END HET 2M6 90 HETSYN 2M6 C-6''' methyl tetramannose HETNAM 2M6 7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-a HETNAM 2 2M6 lpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1- HETNAM 3 2M6 >3)-alpha-D-mannopyranose FORMUL 2M6 C25 H44 O21 RESIDUE 2M8 34 CONECT C1 4 O3A C2 O5 H1 CONECT O3A 2 C1 C22 CONECT C22 4 O3A C23 C21 H22 CONECT C23 4 C22 O13 H231 H232 CONECT O13 2 C23 H13 CONECT C21 3 C22 O1A O1B CONECT O1A 1 C21 CONECT O1B 2 C21 H1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H13 1 O13 CONECT H1B 1 O1B CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET 2M8 34 HETNAM 2M8 2-O-ALPHA-MANNOSYL-D-GLYCERATE FORMUL 2M8 C9 H16 O9 RESIDUE 2MA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2MA 40 HETNAM 2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 2MA C11 H16 N5 O7 P1 RESIDUE 2MB 15 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C2' CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2MB 15 HETNAM 2MB 2-METHYL BUT-2-ENE FORMUL 2MB C5 H10 RESIDUE 2MC 93 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C2M CONECT C3 3 C2 H11 H12 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B xxCONECT HO8 1 O8A xxCONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO2 1 O2A xxCONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H10 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C3 CONECT H12 1 C3 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M END HET 2MC 93 HETNAM 2MC METHACRYLYL-COENZYME A FORMUL 2MC C25 H40 N7 O17 P3 S1 RESIDUE 2MD 75 CONECT PB 4 O3B O1B O2B O3A CONECT O3B 2 PB PA CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C7 CONECT C12 4 C11 S12 C13 H12 CONECT S12 2 C12 HS2 CONECT C13 4 C12 S13 C14 H13 CONECT S13 2 C13 HS3 CONECT C14 4 C13 N15 C7 H14 CONECT N15 3 C14 C16 HNF CONECT C16 3 N15 C15 C20 CONECT C15 3 C16 O14 N17 CONECT O14 1 C15 CONECT N17 3 C15 C17 HNH CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 HNG1 HNG2 CONECT N18 2 C17 C20 CONECT C20 3 C16 N18 N8 CONECT N8 3 C20 C7 HN8 CONECT C7 4 O11 C14 N8 H7 CONECT PA 4 O3B O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO2B 1 O2B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HS2 1 S12 CONECT H13 1 C13 CONECT HS3 1 S13 CONECT H14 1 C14 CONECT HNF 1 N15 CONECT HNH 1 N17 CONECT HNG1 1 N16 CONECT HNG2 1 N16 CONECT HN8 1 N8 CONECT H7 1 C7 xxCONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2MD 75 HETSYN 2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEO HETSYN 2 2MD TIDE) HETNAM 2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAP HETNAM 2 2MD TO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,1 HETNAM 3 2MD 0-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER FORMUL 2MD C20 H28 N10 O13 P2 S2 RESIDUE 2ME 12 CONECT CA' 4 CB' HA'1 HA'2 HA'3 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2ME 12 HETNAM 2ME METHOXYETHANE FORMUL 2ME C3 H8 O1 RESIDUE 2MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 HN2 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2MG 41 HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 2MG C11 H16 N5 O8 P1 RESIDUE 2MH 23 CONECT N1 3 C5 HN11 HN12 CONECT C5 4 N1 C6 C4 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 C7 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C7 4 C6 C2 H71 H72 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 END HET 2MH 23 HETNAM 2MH cis-4-methylcyclohexanamine FORMUL 2MH C7 H15 N1 RESIDUE 2MI 19 CONECT CAJ 4 CAG HAJ1 HAJ2 HAJ3 CONECT CAG 3 CAJ CAC NAE CONECT CAC 3 CAG CAA HAC CONECT CAA 3 CAC CAD CAB CONECT CAD 3 CAA CAH HAD CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAF HAI CONECT CAF 3 CAI CAB HAF CONECT CAB 3 CAA CAF NAE CONECT NAE 3 CAG CAB HAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 NAE END HET 2MI 19 HETNAM 2MI 2-METHYL-1H-INDOLE FORMUL 2MI C9 H9 N1 RESIDUE 2ML 25 CONECT N 3 CA H2 H CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 2ML 25 HETNAM 2ML 2-METHYLLEUCINE FORMUL 2ML C7 H15 N1 O2 RESIDUE 2MM 26 CONECT CE 4 SD HE HEA HEB CONECT SD 2 CE CG CONECT CG 4 SD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA CN2 CN1 CONECT CN2 4 N HN2 HN2A HN2B CONECT CN1 4 N HN1 HN1A HN1B CONECT OXT 2 C HOXT CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN2 1 CN2 CONECT HN2A 1 CN2 CONECT HN2B 1 CN2 CONECT HN1 1 CN1 CONECT HN1A 1 CN1 CONECT HN1B 1 CN1 CONECT HOXT 1 OXT END HET 2MM 26 HETNAM 2MM N,N-dimethyl-L-methionine FORMUL 2MM C7 H15 N1 O2 S1 RESIDUE 2MN 21 CONECT OHD 2 CB6 HHD CONECT CB6 4 OHD CB5 HB6 H6 CONECT CB5 4 CB6 NC1 HB5 H5 CONECT NC1 3 CB5 CC3 CC2 CONECT CC3 3 NC1 CA5 NC4 CONECT CA5 4 CC3 HA51 HA52 HA53 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC4 CC2 HC5 CONECT CC2 3 NC1 CC5 NO CONECT NO 3 CC2 OB OA CONECT OB 1 NO CONECT OA 1 NO CONECT HHD 1 OHD CONECT HB6 1 CB6 CONECT H6 1 CB6 CONECT HB5 1 CB5 CONECT H5 1 CB5 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HC5 1 CC5 END HET 2MN 21 HETNAM 2MN 2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL FORMUL 2MN C6 H9 N3 O3 RESIDUE 2MO 3 CONECT MO 2 OT1 OT2 CONECT OT1 1 MO CONECT OT2 1 MO END HET 2MO 3 HETNAM 2MO MOLYBDENUM (IV)OXIDE FORMUL 2MO Mo1 O2 RESIDUE 2MP 19 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2MP 19 HETNAM 2MP 3,4-DIMETHYLPHENOL FORMUL 2MP C8 H10 O1 RESIDUE 2MQ 35 CONECT C2 3 O19 N3 C1 CONECT O19 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N20 N5 CONECT N20 3 C4 HN20 HN2A CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C16 C9 CONECT C16 4 C10 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 HN18 HN1A CONECT C9 3 C10 N11 C8 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 N14 N13 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 H15 H15A H15B CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT HN3 1 N3 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN11 1 N11 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H7 1 C7 END HET 2MQ 35 HETNAM 2MQ 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H HETNAM 2 2MQ -imidazo[4,5-g]quinazolin-8-one FORMUL 2MQ C12 H15 N7 O1 RESIDUE 2MR 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ CQ1 CONECT CQ1 4 NH1 HQ11 HQ12 HQ13 CONECT NH2 3 CZ CQ2 HH2 CONECT CQ2 4 NH2 HQ21 HQ22 HQ23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HQ11 1 CQ1 CONECT HQ12 1 CQ1 CONECT HQ13 1 CQ1 CONECT HH2 1 NH2 CONECT HQ21 1 CQ2 CONECT HQ22 1 CQ2 CONECT HQ23 1 CQ2 CONECT HXT 1 OXT END HET 2MR 32 HETNAM 2MR N3, N4-DIMETHYLARGININE FORMUL 2MR C8 H18 N4 O2 RESIDUE 2MT 21 CONECT N 3 CA CD1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD1 CONECT CD1 4 N SG CD2 CD3 CONECT CD2 4 CD1 HD21 HD22 HD23 CONECT CD3 4 CD1 HD31 HD32 HD33 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HXT 1 OXT END HET 2MT 21 HETSYN 2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)THIAZOL HETSYN 2 2MT IDINE HETNAM 2MT (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL 2MT C6 H11 N1 O2 S1 RESIDUE 2MU 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C6' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT C6' 4 O2' H6'1 H6'2 H6'3 CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 2MU 40 HETNAM 2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE FORMUL 2MU C11 H17 N2 O9 P1 RESIDUE 2MV 79 CONECT O26 2 C26 HO26 CONECT C26 4 O26 C27 C28 C25 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT C25 4 C26 C23 H25 H25A CONECT C23 4 C25 C22 C24 H23 CONECT C22 4 C23 C20 H22 H22A CONECT C24 4 C23 O20 H24 H24A CONECT O20 2 C24 C20 CONECT C20 4 C22 O20 C21 C17 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C13 C16 H17 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C11 C8 H9 H9A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 3 C5 C19 C1 CONECT C19 3 C10 H19 H19A CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 C29 H2 CONECT C29 4 C2 H29 H29A H29B CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 2MV 79 HETNAM 2MV (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydrox HETNAM 2 2MV y-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methy HETNAM 3 2MV l-9,10-secoandrosta-5,7,10-triene-1,3-diol FORMUL 2MV C29 H46 O4 RESIDUE 2MX 137 CONECT C 3 O CA OXT CONECT N 3 CA CCD HN CONECT O 2 C HO CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN4 HN4A CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 NE2 CONECT CG 4 CB CD HG HGA CONECT N10 3 C9 CAA CCN CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT CAA 4 N10 HAA HAAA HAAB CONECT CAB 4 NCW HAB HABA HABB CONECT NAD 3 CCG HNAD HNAA CONECT NAF 3 CCI HNAF HNAB CONECT OAH 1 CCA CONECT OAJ 2 CCC HOAJ CONECT OAK 1 CCD CONECT OAL 1 CCE CONECT OAN 1 CCC CONECT CAO 3 CAS CCL HAO CONECT CAP 3 CAT CCL HAP CONECT CAQ 3 CAU CCM HAQ CONECT CAR 3 CAV CCM HAR CONECT CAS 3 CAO CCN HAS CONECT CAT 3 CAP CCN HAT CONECT CAU 3 CAQ CCO HAU CONECT CAV 3 CAR CCO HAV CONECT CAX 3 NBO CCK HAX CONECT CAY 4 CAZ CBA HAY HAYA CONECT CAZ 4 CAY CBB HAZ HAZA CONECT CBA 4 CAY CBC HBAA HBAB CONECT CBB 4 CAZ CBD HBB HBBA CONECT CBC 4 CBA CBE HBC HBCA CONECT CBD 4 CBB CBF HBD HBDA CONECT CBE 4 CBC CBG HBE HBEA CONECT CBF 4 CBD NE2 HBF HBFA CONECT CBG 4 CBE NBW HBG H61 CONECT CBI 4 CBK CCA HBI HBIA CONECT CBK 4 CBI CCU HBK HBKA CONECT CBM 4 CCK NCW HBM HBMA CONECT NBO 2 CAX CCQ CONECT NBQ 2 CCG CCI CONECT NBS 2 CCG CCQ CONECT NBU 2 CCK CCS CONECT NBW 3 CBG CCA H62 CONECT NBY 3 CCE CCU HNBY CONECT CCA 3 OAH CBI NBW CONECT CCC 3 OAJ OAN CCU CONECT CCD 3 N OAK CCL CONECT CCE 3 OAL NBY CCM CONECT CCG 3 NAD NBQ NBS CONECT CCI 3 NAF NBQ CCS CONECT CCK 3 CAX CBM NBU CONECT CCL 3 CAO CAP CCD CONECT CCM 3 CAQ CAR CCE CONECT CCN 3 N10 CAS CAT CONECT CCO 3 CAU CAV NCW CONECT CCQ 3 NBO NBS CCS CONECT CCS 3 NBU CCI CCQ CONECT CCU 4 CBK NBY CCC HCU CONECT NCW 3 CAB CBM CCO CONECT OE1 1 CD CONECT NE2 3 CD CBF HNE2 CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAF 1 NAF CONECT HNAB 1 NAF CONECT HOAJ 1 OAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HNBY 1 NBY CONECT HCU 1 CCU CONECT HNE2 1 NE2 CONECT H61 1 CBG CONECT H62 1 NBW END HET 2MX 137 HETNAM 2MX (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4 HETNAM 2 2MX -diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbo HETNAM 3 2MX nyl]amino}-5-oxopentanoic acid) (non-preferred name) FORMUL 2MX C49 H62 N18 O8 RESIDUE 2MY 19 CONECT C8 4 C6 H8 H8A H8B CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 4 C2 H7 H7A H7B CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO1 1 O1 END HET 2MY 19 HETNAM 2MY 2,6-dimethylphenol FORMUL 2MY C8 H10 O1 RESIDUE 2MZ 12 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 H61 H62 H63 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2MZ 12 HETNAM 2MZ 2-METHYLIMIDAZOLE FORMUL 2MZ C4 H6 N2 RESIDUE 2N6 35 CONECT C19 4 C17 H1 H2 H3 CONECT C17 3 C19 C16 C5 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C18 C14 CONECT C18 4 C15 H5 H6 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C14 C5 H9 CONECT C5 3 C17 C13 C4 CONECT C4 3 C5 C8 N1 CONECT C8 3 C4 C9 C12 CONECT N1 2 C4 C2 CONECT C2 3 N1 S6 N3 CONECT S6 2 C2 C7 CONECT C7 4 S6 H10 H11 H12 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N10 CONECT N10 3 C9 C11 H13 CONECT C11 3 N10 C12 H14 CONECT C12 3 C8 C11 C20 CONECT C20 2 C12 N21 CONECT N21 1 C20 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C16 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 N10 CONECT H14 1 C11 END HET 2N6 35 HETNAM 2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2, HETNAM 2 2N6 3-d]pyrimidine-5-carbonitrile FORMUL 2N6 C16 H14 N4 S1 RESIDUE 2NA 22 CONECT C1 3 C2 C6 C30 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C30 H9 CONECT C30 3 C1 C9 H30 CONECT C31 4 C3 O31 H31 H31A CONECT O31 2 C31 HO31 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO31 1 O31 END HET 2NA 22 HETSYN 2NA Naphthalenemethanol HETNAM 2NA naphthalen-2-ylmethanol FORMUL 2NA C11 H10 O1 RESIDUE 2NC 122 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG21 HB1 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 N3 HC31 HC32 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT N3 3 C3 CA3 H6 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O3 N4 CONECT O3 1 C4 CONECT CB3 4 CA3 CG3 HB21 HB31 CONECT CG3 4 CB3 CD2 HG27 HG31 CONECT CD2 4 CG3 CE1 HD21 HD31 CONECT CE1 4 CD2 HE11 HE21 HE31 CONECT N4 3 C4 CA4 H7 CONECT CA4 4 N4 C5 CB4 HA4 CONECT C5 3 CA4 O4 N5 CONECT O4 1 C5 CONECT CB4 4 CA4 CG4 HB22 HB32 CONECT CG4 4 CB4 CD3 HG28 HG32 CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HE22 HE23 CONECT N5 3 C5 CA5 H8 CONECT CA5 4 N5 C6 CB5 HA5 CONECT C6 3 CA5 O5 N6 CONECT O5 1 C6 CONECT CB5 4 CA5 CG5 HB23 HB33 CONECT CG5 4 CB5 CD4 HG29 HG33 CONECT CD4 4 CG5 NE HD22 HD32 CONECT NE 3 CD4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N6 3 C6 HN1 HN2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H6 1 N3 CONECT HA3 1 CA3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HG27 1 CG3 CONECT HG31 1 CG3 CONECT HD21 1 CD2 CONECT HD31 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE1 CONECT HE31 1 CE1 CONECT H7 1 N4 CONECT HA4 1 CA4 CONECT HB22 1 CB4 CONECT HB32 1 CB4 CONECT HG28 1 CG4 CONECT HG32 1 CG4 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H8 1 N5 CONECT HA5 1 CA5 CONECT HB23 1 CB5 CONECT HB33 1 CB5 CONECT HG29 1 CG5 CONECT HG33 1 CG5 CONECT HD22 1 CD4 CONECT HD32 1 CD4 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N6 CONECT HN2 1 N6 END HET 2NC 122 HETSYN 2NC p2/NC HETNAM 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl HETNAM 2 2NC }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L HETNAM 3 2NC -ornithinamide FORMUL 2NC C35 H68 N11 O8 1+ RESIDUE 2ND 30 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET 2ND 30 HETNAM 2ND 2'-DEOXYINOSINE FORMUL 2ND C10 H12 N4 O4 RESIDUE 2NE 97 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 C36 CONECT C03 4 C02 H4 H5 H6 CONECT C04 4 C02 O05 H7 H8 CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 2 P06 H9 CONECT O08 1 P06 CONECT O09 2 P06 P10 CONECT P10 4 O09 O11 O12 O13 CONECT O11 2 P10 H10 CONECT O12 1 P10 CONECT O13 2 P10 C14 CONECT C14 4 O13 C15 H11 H12 CONECT C15 4 C14 O16 C20 H13 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 N26 H14 CONECT C18 4 C17 O19 C20 H15 CONECT O19 2 C18 H16 CONECT C20 4 C15 C18 O21 H17 CONECT O21 2 C20 P22 CONECT P22 4 O21 O23 O24 O25 CONECT O23 1 P22 CONECT O24 2 P22 H18 CONECT O25 2 P22 H19 CONECT N26 3 C17 C27 C35 CONECT C27 3 N26 N28 H20 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 C35 CONECT C30 3 C29 N31 N32 CONECT N31 3 C30 H21 H22 CONECT N32 2 C30 C33 CONECT C33 3 N32 N34 H23 CONECT N34 2 C33 C35 CONECT C35 3 N26 C29 N34 CONECT C36 4 C02 O37 C38 H24 CONECT O37 2 C36 H25 CONECT C38 3 C36 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H26 CONECT C41 4 N40 C42 H27 H28 CONECT C42 4 C41 C43 H29 H30 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 H31 CONECT C46 4 N45 C47 H32 H33 CONECT C47 4 C46 S48 H34 H35 CONECT S48 2 C47 C49 CONECT C49 3 S48 O50 C51 CONECT O50 1 C49 CONECT C51 3 C49 C52 C57 CONECT C52 3 C51 O53 C54 CONECT O53 2 C52 H36 CONECT C54 3 C52 C55 H37 CONECT C55 3 C54 C56 H38 CONECT C56 3 C55 C57 H39 CONECT C57 3 C51 C56 H40 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 O07 xxCONECT H10 1 O11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 xxCONECT H18 1 O24 xxCONECT H19 1 O25 CONECT H20 1 C27 CONECT H21 1 N31 CONECT H22 1 N31 CONECT H23 1 C33 CONECT H24 1 C36 CONECT H25 1 O37 CONECT H26 1 N40 CONECT H27 1 C41 CONECT H28 1 C41 CONECT H29 1 C42 CONECT H30 1 C42 CONECT H31 1 N45 CONECT H32 1 C46 CONECT H33 1 C46 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 O53 CONECT H37 1 C54 CONECT H38 1 C55 CONECT H39 1 C56 CONECT H40 1 C57 END HET 2NE 97 HETNAM 2NE Salicylyl CoA FORMUL 2NE C28 H40 N7 O18 P3 S1 RESIDUE 2NF 70 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N HN7N HN7A CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1D CONECT C2D 4 C1D F2D C3D H2D CONECT F2D 1 C2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4D CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B H5BA CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT HN7N 1 N7N CONECT HN7A 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H5DA 1 C5D xxCONECT HO2A 1 O2A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H8A 1 C8A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A END HET 2NF 70 HETSYN 2NF nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine di HETSYN 2 2NF nucleotide HETNAM 2NF [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxol HETNAM 2 2NF an-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3- HETNAM 3 2NF carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan HETNAM 4 2NF -2-yl]methyl phosphate FORMUL 2NF C21 H26 F1 N7 O13 P2 RESIDUE 2NH 110 CONECT CD1 4 CG4 HD11 HD12 HD13 CONECT CG4 4 CD1 CB4 HG41 HG42 CONECT CB4 4 CG4 CG3 CA4 HB4 CONECT CG3 4 CB4 HG31 HG32 HG33 CONECT CA4 4 CB4 N3 C22 HA4 CONECT N3 3 CA4 C19 HN3 CONECT C19 3 N3 O20 CA3 CONECT O20 1 C19 CONECT CA3 4 C19 N2 CB3 HA3 CONECT N2 3 CA3 C17 HN2 CONECT C17 3 N2 O18 CA2 CONECT O18 1 C17 CONECT CA2 4 C17 CB2 N HA2 CONECT CB2 4 CA2 SG HB21 HB22 CONECT SG 2 CB2 C CONECT C 4 SG C2 H1 H2A CONECT C2 3 C C1 H2 CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 H41 H42 H43 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT N 3 CA2 C15 HN CONECT C15 3 N CA O16 CONECT CA 4 C15 HA1 HA2A HA3A CONECT O16 1 C15 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT C22 3 CA4 O23 N4 CONECT O23 1 C22 CONECT N4 3 C22 CA5 HN4 CONECT CA5 4 N4 CB5 C24 HA5 CONECT CB5 4 CA5 CG HB51 HB52 CONECT CG 4 CB5 SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C24 3 CA5 OT1 OT2 CONECT OT1 1 C24 CONECT OT2 2 C24 HT2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HB4 1 CB4 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA4 1 CA4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2A 1 CA CONECT HA3A 1 CA CONECT HB3 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN4 1 N4 CONECT HA5 1 CA5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HT2 1 OT2 END HET 2NH 110 HETNAM 2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN HETNAM 2 2NH YL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE FORMUL 2NH C36 H62 N4 O6 S2 RESIDUE 2NI 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 2 C10 N1 CONECT N1 1 C13 CONECT O1 2 C3 C14 CONECT C14 4 O1 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 C17 CONECT C16 4 N2 H161 H162 H163 CONECT C17 3 N2 O2 N3 CONECT O2 1 C17 CONECT N3 3 C17 O3 HN3 CONECT O3 2 N3 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN3 1 N3 CONECT HO3 1 O3 END HET 2NI 40 HETNAM 2NI N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROX HETNAM 2 2NI Y-N-METHYLUREA FORMUL 2NI C17 H17 N3 O3 RESIDUE 2NO 3 CONECT N 2 O1 O2 CONECT O1 1 N CONECT O2 1 N END HET 2NO 3 HETNAM 2NO NITROGEN DIOXIDE FORMUL 2NO N1 O2 RESIDUE 2NP 26 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 N2 C3 H21 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 H81 H82 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H12 1 O12 CONECT H21 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H72 1 O72 END HET 2NP 26 HETNAM 2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID FORMUL 2NP C8 H13 N1 O4 RESIDUE 2NQ 54 CONECT N1 2 C21 C22 CONECT N2 2 C8 C17 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C22 N4 CONECT C3 3 C4 S1 C24 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C23 H3 CONECT C6 3 C23 C24 H4 CONECT C7 3 C18 C19 H5 CONECT C8 3 N2 C15 C18 CONECT C9 3 C15 C19 H6 CONECT C10 3 N3 C15 C16 CONECT C11 4 C12 N3 H7 H8 CONECT C12 4 C11 O1 H9 H10 CONECT C13 4 C14 N3 H11 H12 CONECT O1 2 C12 C14 CONECT C14 4 C13 O1 H13 H14 CONECT N3 3 C10 C11 C13 CONECT C15 3 C8 C9 C10 CONECT C16 3 C10 C17 H15 CONECT C17 3 N2 C16 H16 CONECT C18 3 C7 C8 H17 CONECT C19 3 C7 C9 C20 CONECT C20 3 C1 C19 C21 CONECT C21 3 N1 C20 H18 CONECT C22 3 N1 C2 CL1 CONECT CL1 1 C22 CONECT N4 3 C2 S1 H19 CONECT S1 4 C3 N4 O2 O3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C23 3 C5 C6 F1 CONECT F1 1 C23 CONECT C24 3 C3 C6 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C21 CONECT H19 1 N4 CONECT H20 1 C24 END HET 2NQ 54 HETNAM 2NQ N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin- HETNAM 2 2NQ 3-yl}-4-fluorobenzenesulfonamide FORMUL 2NQ C24 H20 Cl1 F1 N4 O3 S1 RESIDUE 2NT 50 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' HE' CONECT CF' 4 NE' OG' HF'1 HF'2 CONECT OG' 2 CF' HG' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE' 1 NE' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HG' 1 OG' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2NT 50 HETNAM 2NT 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'- HETNAM 2 2NT MONOPHOSPHATE FORMUL 2NT C13 H22 N3 O11 P1 RESIDUE 2O7 43 CONECT C1 4 C9 C14 N2 C29 CONECT C3 4 N2 C6 H31 H32 CONECT C9 4 C1 C6 H91 H92 CONECT C12 3 C13 O28 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C1 C13 C15 CONECT C15 2 C14 N16 CONECT C20 3 C21 C18 CL27 CONECT C21 3 C20 C23 H21 CONECT C24 3 C17 C23 H24 CONECT O28 1 C12 CONECT C32 3 C33 C29 C40 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 C37 H35 CONECT N2 3 C1 C3 C12 CONECT C6 4 C3 C9 H61 H62 CONECT N16 1 C15 CONECT C17 3 C13 C24 C18 CONECT C18 3 C20 C17 H18 CONECT C23 3 C21 C24 CL26 CONECT CL26 1 C23 CONECT CL27 1 C20 CONECT C29 4 C1 C32 H291 H292 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT C42 2 C37 N43 CONECT N43 1 C42 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H38 1 C38 CONECT H40 1 C40 END HET 2O7 43 HETSYN 2O7 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2 HETSYN 2 2O7 ,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile HETNAM 2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo HETNAM 2 2O7 -2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carboni HETNAM 3 2O7 trile FORMUL 2O7 C22 H15 Cl2 N3 O1 RESIDUE 2OA 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2OA 46 HETNAM 2OA 2'DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 2OA C10 H16 N5 O12 P3 RESIDUE 2OB 125 CONECT O2 1 C48 CONECT C48 3 O2 O1 C47 CONECT O1 2 C48 C3 CONECT C3 4 O1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 4 C5 C9 C19 C1 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C17 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C17 4 C13 C20 C16 H17 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C21 4 C20 H211 H212 H213 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C8 H14 CONECT C8 4 C9 C14 C7 H8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C5 C7 H6 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C2 C10 H11 H12 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 H311 H312 H313 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 2OB 125 HETSYN 2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCT HETSYN 2 2OB ADEC-9-ENOATE HETNAM 2OB CHOLESTERYL OLEATE FORMUL 2OB C45 H78 O2 RESIDUE 2OF 7 CONECT FE 2 O1 O2 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET 2OF 7 HETNAM 2OF FERROUS ION, 2 WATERS COORDINATED FORMUL 2OF Fe1 H4 O2 2+ RESIDUE 2OG 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 O2' CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O2' 1 C2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET 2OG 16 HETNAM 2OG 2-OXO-GLUTARIC ACID FORMUL 2OG C5 H6 O5 RESIDUE 2OH 33 CONECT O2 2 C13 HO2 CONECT C13 3 O2 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C4 H11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C4 H15 CONECT C4 3 C11 C15 C2 CONECT C2 4 C4 C3 C5 C1 CONECT C3 4 C2 H31 H32 H33 CONECT C5 4 C2 H51 H52 H53 CONECT C1 3 C2 C10 C6 CONECT C10 3 C1 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 O1 CONECT O1 2 C8 HO1 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 2OH 33 HETSYN 2OH 4,4'-ISOPROPYLIDENEDIPHENOL, BISPHENOL A HETNAM 2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL FORMUL 2OH C15 H16 O2 RESIDUE 2OM 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N1 C5 C7 H6 CONECT P 4 O5' OP2 OP3 OP1 CONECT O2 1 C2 CONECT O4 1 C4 CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO72 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO72 1 O72 END HET 2OM 39 HETNAM 2OM 5,6-dihydroorotidine 5'-monophosphate FORMUL 2OM C10 H15 N2 O11 P1 RESIDUE 2OP 12 CONECT C 3 O CA OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OHN 2 CA HHN CONECT CA 4 C CB OHN HA CONECT OXT 2 C HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HHN 1 OHN CONECT HA 1 CA CONECT HXT 1 OXT END HET 2OP 12 HETNAM 2OP (2S)-2-HYDROXYPROPANOIC ACID FORMUL 2OP C3 H6 O3 RESIDUE 2OS 68 CONECT C4 3 C7 O11 O7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C31 H121 H122 CONECT C1 4 C2 O2 C17 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 C18 O6 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 H171 H172 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 H181 H182 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C4 C27 CONECT O13 2 C16 H13 CONECT O15 2 C21 C29 CONECT O6 2 C13 C21 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C32 H17 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT H13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H17 1 O17 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 2OS 68 HETSYN 2OS 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE HETNAM 2OS 3-N-OCTANOYLSUCROSE FORMUL 2OS C20 H36 O12 RESIDUE 2OT 52 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' CG' CONECT CF' 4 NE' HF'1 HF'2 HF'3 CONECT CG' 4 NE' HG'1 HG'2 HG'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HF'3 1 CF' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HG'3 1 CG' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET 2OT 52 HETNAM 2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOP HETNAM 2 2OT HOSPHATE FORMUL 2OT C14 H24 N3 O10 P1 RESIDUE 2P0 33 CONECT C 3 O CA OXT CONECT N 3 CA CD CAP CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT OAB 1 CAP CONECT OAC 2 PAS HOAC CONECT OAD 1 PAT CONECT OAF 2 PAS HOAF CONECT OAG 1 PAS CONECT OAH 2 PAT HOAH CONECT CAK 4 OAM CAP HAK HAKA CONECT OAM 2 CAK PAT CONECT OAN 2 PAS PAT CONECT CAP 3 N OAB CAK CONECT PAS 4 OAC OAF OAG OAN CONECT PAT 4 OAD OAH OAM OAN CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG xxCONECT HOAC 1 OAC xxCONECT HOAF 1 OAF xxCONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 2P0 33 HETSYN 2P0 diphosphoglycolylproline HETNAM 2P0 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L- HETNAM 2 2P0 proline FORMUL 2P0 C7 H13 N1 O10 P2 RESIDUE 2P2 69 CONECT C23 4 C24 C21 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C31 3 C26 C20 H31 CONECT C28 3 C27 C29 H28 CONECT C20 3 C31 C29 H20 CONECT C29 3 C28 C20 H29 CONECT C21 3 C23 O22 N20 CONECT O22 1 C21 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 N20 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 N20 H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT N20 3 C21 C12 C15 CONECT C1 4 O2 C3 C5 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C1 C6 N9 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C10 C5 C8 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET 2P2 69 HETNAM 2P2 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxye HETNAM 2 2P2 thyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenyl HETNAM 3 2P2 butan-1-one FORMUL 2P2 C25 H38 N2 O4 RESIDUE 2P4 52 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 C16 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 C17 CONECT C1 4 O2 C3 C5 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C1 C6 N9 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C10 C5 C8 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 2P4 52 HETNAM 2P4 (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro HETNAM 2 2P4 lidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide FORMUL 2P4 C20 H26 N2 O4 RESIDUE 2P6 50 CONECT C17 4 C18 C15 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C25 3 C20 C24 H25 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT C15 3 C17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C10 C13 CONECT C10 4 N14 C8 C11 H10 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N14 C12 H13 H13A CONECT C1 2 N2 C3 CONECT N2 1 C1 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C8 C3 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET 2P6 50 HETNAM 2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-car HETNAM 2 2P6 bonitrile FORMUL 2P6 C20 H25 N3 O2 RESIDUE 2P7 36 CONECT C5 3 C6 C4 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 I1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 F24 CONECT N8 3 C5 C9 H8 CONECT C9 3 N8 C14 C10 CONECT C14 3 C9 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 F22 CONECT C10 3 C9 C11 F23 CONECT C15 3 C14 N17 O16 CONECT N17 3 C15 C20 C18 CONECT O16 1 C15 CONECT C19 4 C20 O21 C18 H19 CONECT C20 4 N17 C19 H201 H202 CONECT O21 2 C19 H21 CONECT I1 1 C2 CONECT C18 4 N17 C19 H181 H182 CONECT F24 1 C4 CONECT F23 1 C10 CONECT F22 1 C11 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 O21 END HET 2P7 36 HETNAM 2P7 [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM HETNAM 2 2P7 INO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE FORMUL 2P7 C16 H12 F3 I1 N2 O2 RESIDUE 2P8 53 CONECT C17 3 O18 N19 N16 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C17 C12 C15 CONECT C12 4 N16 C10 C13 H12 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N16 C14 H15 H15A CONECT C1 4 O2 C3 C5 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C1 C6 N9 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C10 C5 C8 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET 2P8 53 HETNAM 2P8 (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro HETNAM 2 2P8 lidin-1-yl}carbonyl)pyrrolidine-1-carboxamide FORMUL 2P8 C19 H27 N3 O4 RESIDUE 2PA 10 CONECT N4 3 P2 HN41 HN42 CONECT N5 3 P2 HN51 HN52 CONECT O1 1 P2 CONECT P2 4 N4 N5 O1 O3 CONECT O3 2 P2 HO31 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 xxCONECT HO31 1 O3 END HET 2PA 10 HETNAM 2PA DIAMIDOPHOSPHATE FORMUL 2PA H5 N2 O2 P1 RESIDUE 2PB 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O8 O12 CONECT O8 1 C7 CONECT O9 2 C5 P1 CONECT P1 4 O9 O11 O13 HP1 CONECT O11 1 P1 CONECT O12 1 C7 CONECT O13 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HP1 1 P1 END HET 2PB 18 HETNAM 2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE FORMUL 2PB C7 H5 O5 P1 2- RESIDUE 2PC 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 C6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 1 C6 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 END HET 2PC 15 HETNAM 2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE FORMUL 2PC C5 H7 N1 O2 RESIDUE 2PD 57 CONECT O30 1 S33 CONECT S33 4 O30 O29 C12 N26 CONECT O29 1 S33 CONECT C12 3 S33 C8 C10 CONECT C8 3 C12 C11 H8 CONECT C11 3 C8 O32 C7 CONECT O32 2 C11 C20 CONECT C20 4 O32 H20 H20A H20B CONECT C7 3 C11 C6 H7 CONECT N26 3 S33 C16 HN26 CONECT C16 3 N26 N24 C14 CONECT N24 2 C16 C10 CONECT C10 3 C12 N24 C6 CONECT C6 3 C7 C10 H6 CONECT C14 3 C16 C15 C17 CONECT C15 3 C14 O31 C13 CONECT O31 2 C15 HO31 CONECT C17 3 C14 O28 N27 CONECT O28 1 C17 CONECT N27 3 C17 C22 N25 CONECT C22 4 N27 C21 H22 H22A CONECT C21 4 C22 C23 H21 H21A CONECT C23 4 C21 C19 C18 H23 CONECT C19 4 C23 H19 H19A H19B CONECT C18 4 C23 H18 H18A H18B CONECT N25 2 N27 C13 CONECT C13 3 C15 N25 C9 CONECT C9 3 C13 C4 C5 CONECT C4 3 C9 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C5 3 C9 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 H1 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H7 1 C7 CONECT HN26 1 N26 CONECT H6 1 C6 CONECT HO31 1 O31 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H1 1 C1 END HET 2PD 57 HETSYN 2PD 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiaz HETSYN 2 2PD in-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one HETNAM 2PD 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadi HETNAM 2 2PD azin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-on HETNAM 3 2PD e FORMUL 2PD C23 H24 N4 O5 S1 RESIDUE 2PE 66 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 HO2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO2 1 O28 END HET 2PE 66 HETNAM 2PE NONAETHYLENE GLYCOL FORMUL 2PE C18 H38 O10 RESIDUE 2PF 106 CONECT C1' 4 C2' O4' NAI H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAA CONECT CAA 3 FAA CAB CAC CONECT FAA 1 CAA CONECT PAA 4 O5' OAB OAC OAW CONECT CAB 3 CAA CAD CBZ CONECT FAB 1 CAD CONECT OAB 2 PAA HOAB CONECT CAC 3 CAA FAC CAE CONECT FAC 1 CAC CONECT OAC 1 PAA CONECT CAD 3 CAB FAB CAF CONECT FAD 1 CAF CONECT CAE 3 CAC FAE CAF CONECT FAE 1 CAE CONECT CAF 3 CAD FAD CAE CONECT NAI 3 C1' CAJ CAR CONECT CAJ 3 NAI NAK CAP CONECT NAK 2 CAJ CAL CONECT CAL 3 NAK NAM HAL CONECT NAM 2 CAL CAN CONECT CAN 3 NAM NAO CAP CONECT NAO 3 CAN HNAO HNAA CONECT CAP 3 CAJ CAN NAQ CONECT NAQ 2 CAP CAR CONECT CAR 3 NAI NAQ HAR CONECT OAW 2 PAA PAX CONECT PAX 4 OAW OAY OAZ OBA CONECT OAY 1 PAX CONECT OAZ 2 PAX HOAZ CONECT OBA 2 PAX CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB OBD CBE HBC CONECT OBD 2 CBC HOBD CONECT CBE 4 CBC OBF CBG HBE CONECT OBF 2 CBE HOBF CONECT CBG 4 CBE OBH CBI HBG CONECT OBH 2 CBG HOBH CONECT CBI 4 CBG NBJ HBI HBIA CONECT NBJ 3 CBI CBK CBT CONECT CBK 3 NBJ NBL CBR CONECT NBL 2 CBK CBM CONECT CBM 3 NBL OBN NBO CONECT OBN 1 CBM CONECT NBO 3 CBM CBP HNBO CONECT CBP 3 NBO OBQ CBR CONECT OBQ 1 CBP CONECT CBR 4 CBK CBP NBS CBZ CONECT NBS 3 CBR CBU CCB CONECT CBT 3 NBJ CBU CBV CONECT CBU 3 NBS CBT CBW CONECT CBV 3 CBT CCE HBV CONECT CBW 3 CBU CBX HBW CONECT CBX 3 CBW CBY CCE CONECT CBY 4 CBX HBY HBYA HBYB CONECT CBZ 4 CAB CBR CCA HBZ CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 NBS CCA OCC HCB CONECT OCC 2 CCB HOCC CONECT CCD 4 CCE HCD HCDA HCDB CONECT CCE 3 CBV CBX CCD CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOAB 1 OAB CONECT HAL 1 CAL CONECT HNAO 1 NAO CONECT HNAA 1 NAO CONECT HAR 1 CAR xxCONECT HOAZ 1 OAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HOBD 1 OBD CONECT HBE 1 CBE CONECT HOBF 1 OBF CONECT HBG 1 CBG CONECT HOBH 1 OBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HNBO 1 NBO CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBYB 1 CBY CONECT HBZ 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HOCC 1 OCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCDB 1 CCD END HET 2PF 106 HETNAM 2PF [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 2PF etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy- HETNAM 3 2PF 5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pe HETNAM 4 2PF ntafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[ HETNAM 5 2PF 2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate FORMUL 2PF C36 H38 F5 N9 O16 P2 RESIDUE 2PG 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O3 H31 H32 CONECT P 4 O1P O2P O3P O4P CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C3 H3 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT H3 1 O3 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET 2PG 18 HETNAM 2PG 2-PHOSPHOGLYCERIC ACID FORMUL 2PG C3 H7 O7 P1 RESIDUE 2PH 33 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT HOP2 1 O2P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET 2PH 33 HETNAM 2PH [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE FORMUL 2PH C7 H11 N5 O8 P2 RESIDUE 2PI 19 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET 2PI 19 HETNAM 2PI 2-AMINO-PENTANOIC ACID FORMUL 2PI C5 H11 N1 O2 RESIDUE 2PL 14 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O1P H21 H22 CONECT P 4 O1P O2P O3P O4P CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H12 1 O12 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET 2PL 14 HETNAM 2PL PHOSPHOGLYCOLIC ACID FORMUL 2PL C2 H5 O6 P1 RESIDUE 2PM 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 O1 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O1 2 C7 C14 CONECT C14 4 O1 C15 H141 H142 CONECT C15 4 C14 N1 H151 H152 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 2PM 40 HETSYN 2PM DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE HETNAM 2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE FORMUL 2PM C17 H21 N1 O1 RESIDUE 2PN 14 CONECT P1 4 O1 O2 O3 N1 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT N1 3 P1 P2 HN1 CONECT P2 4 N1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 CONECT HN1 1 N1 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 END HET 2PN 14 HETNAM 2PN IMIDODIPHOSPHORIC ACID FORMUL 2PN H5 N1 O6 P2 RESIDUE 2PO 5 CONECT P 4 O1P O2P O3P HP CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT HP 1 P END HET 2PO 5 HETNAM 2PO PHOSPHONATE FORMUL 2PO H1 O3 P1 2- RESIDUE 2PP 26 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO2 1 O2 END HET 2PP 26 HETNAM 2PP 2-PROPYL-PENTANOIC ACID FORMUL 2PP C8 H16 O2 RESIDUE 2PQ 85 CONECT CAB 3 CAC CAA HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAB CAF CAJ CONECT CAJ 3 CAA CAK CAI CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAG HAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAL CAH CBP CONECT CBP 3 CAG OBQ CAP CONECT OBQ 1 CBP CONECT CAP 3 CBP CAO CAQ CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CBM CAM CONECT CBM 4 CAN CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN HBO HBOA HBOB CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAM HAR CONECT CAM 3 CAN CAR OBL CONECT OBL 2 CAM CBK CONECT CBK 4 OBL CBJ HBK HBKA CONECT CBJ 4 CBK CBI HBJ HBJA CONECT CBI 4 CBJ NAX HBI HBIA CONECT NAX 3 CBI CAY CAW CONECT CAY 4 NAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CAV HBA HBAA CONECT CAV 3 CBA CAW CAU CONECT CAW 3 NAX CAV CBH CONECT CBH 3 CAW CAT HBH CONECT CAT 3 CBH CAS HAT CONECT CAS 3 CAT CAU HAS CONECT CAU 3 CAV CAS OBE CONECT OBE 2 CAU CBD CONECT CBD 4 OBE CBF CBG CBB CONECT CBF 4 CBD HBF HBFA HBFB CONECT CBG 4 CBD HBG HBGA HBGB CONECT CBB 3 CBD OBR OBC CONECT OBR 1 CBB CONECT OBC 2 CBB HOBC CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBOB 1 CBO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBH 1 CBH CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBGB 1 CBG CONECT HOBC 1 OBC END HET 2PQ 85 HETNAM 2PQ 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]pro HETNAM 2 2PQ pyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropa HETNAM 3 2PQ noic acid FORMUL 2PQ C38 H41 N1 O5 RESIDUE 2PR 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2PR 36 HETSYN 2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE HETNAM 2PR 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSP HETNAM 2 2PR HATE FORMUL 2PR C10 H14 N5 O6 P1 RESIDUE 2PS 43 CONECT C1 4 C9 C2 H11 H12 CONECT C9 4 C1 C32 N10 H91 CONECT C32 4 C9 C33 H321 H322 CONECT C33 4 C32 S34 H331 H332 CONECT S34 4 C33 O37 O36 O35 CONECT O37 1 S34 CONECT O36 1 S34 CONECT O35 2 S34 C36 CONECT N10 3 C9 H10 H2 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C36 3 O35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H91 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H10 1 N10 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H2 1 N10 END HET 2PS 43 HETNAM 2PS phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate FORMUL 2PS C17 H21 N1 O3 S1 RESIDUE 2PT 58 CONECT S 2 C7 PT CONECT N6 3 C7 C8 C23 CONECT N7 3 C7 C24 H7N CONECT N8 3 C9 C10 H8 CONECT N9 3 C16 C17 H9 CONECT C7 4 S N6 N7 H7 CONECT C8 4 N6 C9 H81 H82 CONECT C9 4 N8 C8 H91 H92 CONECT C10 3 N8 C11 C22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N9 C11 C15 CONECT C17 3 N9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C10 C17 C21 CONECT C23 4 N6 H231 H232 H233 CONECT C24 4 N7 H241 H242 H243 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 N5 H61 H62 CONECT N5 4 C6 PT HN51 HN52 CONECT PT 3 S N5 N4 CONECT N4 4 C5 PT H41 H42 CONECT H7N 1 N7 CONECT H8 1 N8 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN51 1 N5 CONECT H41 1 N4 CONECT HN52 1 N5 CONECT H42 1 N4 END HET 2PT 58 HETNAM 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLA HETNAM 2 2PT TINUM(II)-ETHANE-1,2-DIAMINE FORMUL 2PT C20 H30 N6 Pt1 S1 3+ RESIDUE 2PU 49 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H2 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C6 4 C2 C12 H61 H62 CONECT C7 3 C3 N5 O13 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 N22 CONECT C21 3 C19 N22 C23 CONECT N22 3 N20 C21 H22 CONECT C23 4 C21 C24 N25 H23 CONECT C24 4 C23 C26 H241 H242 CONECT N25 3 C23 C27 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 N25 C26 H271 H272 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 2PU 49 HETSYN 2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRRO HETSYN 2 2PU LIDIN-2-YL)PYRAZOL-3-YL)UREA HETNAM 2PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 2PU 9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA FORMUL 2PU C19 H22 N6 O2 RESIDUE 2PY 50 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C3 H8 CONECT C10 3 C15 C11 H10 CONECT C13 3 C17 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 HN5 CONECT C11 3 C10 C12 H11 CONECT C12 4 C13 C11 N2 H12 CONECT C14 3 C13 C15 H14 CONECT N2 2 C12 C16 CONECT C16 3 C17 N2 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT O1 2 C22 C24 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2PY 50 HETNAM 2PY (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)- HETNAM 2 2PY 7AH-INDOL-3-YL]PROPAN-2-AMINE FORMUL 2PY C23 H21 N5 O1 RESIDUE 2RA 15 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB HG1 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HXT 1 OXT END HET 2RA 15 HETNAM 2RA 3-amino-D-alanine FORMUL 2RA C3 H8 N2 O2 RESIDUE 2RB 35 CONECT CAA 4 OAO HAA HAAA HAAB CONECT OAO 2 CAA CAR CONECT CAR 3 OAO CAI CAH CONECT CAI 3 CAR CAK HAI CONECT CAK 3 CAI CAV HAK CONECT CAH 3 CAR CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAK CAJ CAP CONECT CAP 3 CAV OAB NAN CONECT OAB 1 CAP CONECT NAN 3 CAP NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAS HAG CONECT CAS 3 CAG CAL CAU CONECT CAL 3 CAS CAQ HAL CONECT CAQ 3 CAL BRAE CAT CONECT BRAE 1 CAQ CONECT CAT 3 CAQ OAC CAW CONECT OAC 2 CAT HOAC CONECT CAW 3 CAT BRAF CAU CONECT BRAF 1 CAW CONECT CAU 3 CAS CAW OAD CONECT OAD 2 CAU HOAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET 2RB 35 HETNAM 2RB N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]- HETNAM 2 2RB 4-methoxybenzohydrazide FORMUL 2RB C15 H12 Br2 N2 O4 RESIDUE 2RD 48 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM SAR HAN1 HAN2 CONECT SAR 2 CAN CAU CONECT CAU 3 SAR NAQ CAT CONECT NAQ 3 CAU NAO HNAQ CONECT NAO 2 NAQ NAP CONECT NAP 2 NAO CAT CONECT CAT 3 CAU NAP CAS CONECT CAS 3 CAT OAC OAB CONECT OAC 1 CAS CONECT OAB 2 CAS HOAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HNAQ 1 NAQ CONECT HOAB 1 OAB END HET 2RD 48 HETSYN 2RD 4-carboxy-5-dodecylsulfanyl-1,2,3-triazole HETNAM 2RD 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid FORMUL 2RD C15 H27 N3 O2 S1 RESIDUE 2RG 60 CONECT C 3 O CA NAX CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT CAA 3 CAB OAC HAA CONECT CAB 4 CAA CAD CAE HAB CONECT OAC 1 CAA CONECT CAD 4 CAB CAH NAJ HAD CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAH 4 CAD CAI CAS HAH CONECT CAI 4 CAH SAK CAL HAI CONECT NAJ 2 CAD CAL CONECT SAK 2 CG CAI CONECT CAL 3 CAI NAJ CAM CONECT CAM 3 CAL OAT OAU CONECT CAS 4 CAH HAS HASA HASB CONECT OAT 2 CAM HOAT CONECT OAU 1 CAM CONECT NAX 3 C CAY HNAX CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB CBE CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT CBE 3 CBA OBF OBG CONECT OBF 1 CBE CONECT OBG 2 CBE HOBG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HOAT 1 OAT CONECT HNAX 1 NAX CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOBG 1 OBG END HET 2RG 60 HETSYN 2RG ERTAPENEM, bound form POST-ISOMERIZED HETNAM 2RG (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]py HETNAM 2 2RG rrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypr HETNAM 3 2RG opyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL 2RG C22 H27 N3 O7 S1 RESIDUE 2RH 21 CONECT C1 4 C2 C3 O3 H1 CONECT O1 1 C3 CONECT C2 4 C1 C4 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 3 C1 O1 O2 CONECT O3 2 C1 HO3 CONECT C4 4 C2 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET 2RH 21 HETSYN 2RH (R)-2-hydroxyisocaproate HETNAM 2RH (2R)-2-hydroxy-4-methylpentanoic acid FORMUL 2RH C6 H12 O3 RESIDUE 2RL 57 CONECT C1 3 C2 C6 O34 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O33 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 O11 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O25 CONECT C15 3 C14 C16 N28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O25 2 C14 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C15 C27 C35 CONECT O33 2 C6 C49 CONECT O34 2 C1 C53 CONECT C35 3 N28 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN37 CONECT C38 3 N37 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 CL48 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT CL48 1 C41 CONECT C49 4 O33 H49 H49A H49B CONECT C53 4 O34 H53 H53A H53B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN37 1 N37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 END HET 2RL 57 HETNAM 2RL N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]- HETNAM 2 2RL 2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE FORMUL 2RL C26 H22 Cl1 N3 O5 RESIDUE 2RO 43 CONECT OAD 1 CAP CONECT CAP 3 OAD OAG CAS CONECT OAG 2 CAP H1 CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H2 CONECT CAU 3 NAN OAE NAO CONECT OAE 1 CAU CONECT NAO 3 CAU CAV H3 CONECT CAV 3 NAO OAF CAT CONECT OAF 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAH CAI CONECT CAH 3 CAQ CAJ H8 CONECT CAJ 3 CAH CAR H9 CONECT CAR 3 CAJ CAW CAK CONECT CAW 4 CAR CAB CAC CAA CONECT CAB 4 CAW H10 H11 H12 CONECT CAC 4 CAW H13 H14 H15 CONECT CAA 4 CAW H16 H17 H18 CONECT CAK 3 CAR CAI H19 CONECT CAI 3 CAQ CAK H20 CONECT H1 1 OAG CONECT H2 1 NAN CONECT H3 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAK CONECT H20 1 CAI END HET 2RO 43 HETNAM 2RO 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra HETNAM 2 2RO hydropyrimidine-4-carboxylic acid FORMUL 2RO C17 H20 N2 O4 RESIDUE 2S2 34 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC OAB CAR CONECT OAB 1 CAN CONECT CAR 4 CAN CAL CAO HAR CONECT CAL 4 CAR CAK HAL HALA CONECT CAK 4 CAL CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ HAI HAIA HAIB CONECT CAO 3 CAR CAQ CAH CONECT CAQ 3 CAO CAG CAP CONECT CAG 3 CAQ CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAP HAF CONECT CAP 3 CAQ CAF NM CONECT NM 3 CAP CAH HNM CONECT CAH 3 CAO NM HAH CONECT HOAC 1 OAC CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNM 1 NM END HET 2S2 34 HETNAM 2S2 (2S)-2-(1H-indol-3-yl)hexanoic acid FORMUL 2S2 C14 H17 N1 O2 RESIDUE 2S3 31 CONECT OAC 2 CAM H15 CONECT CAM 3 OAC OAB CAQ CONECT OAB 1 CAM CONECT CAQ 4 CAM CAK CAN HAQ CONECT CAK 4 CAQ CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ HAI HAIA HAIB CONECT CAN 3 CAQ CAP CAH CONECT CAP 3 CAN CAG CAO CONECT CAG 3 CAP CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAO HAF CONECT CAO 3 CAP CAF NL CONECT NL 3 CAO CAH HNL CONECT CAH 3 CAN NL HAH CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HNL 1 NL CONECT HAH 1 CAH CONECT H15 1 OAC END HET 2S3 31 HETNAM 2S3 (2S)-2-(1H-indol-3-yl)pentanoic acid FORMUL 2S3 C13 H15 N1 O2 RESIDUE 2S8 57 CONECT OAD 2 CAU HOAD CONECT CAU 3 OAD OAF CAZ CONECT OAF 1 CAU CONECT CAZ 4 CAU CAW CAQ HAZ CONECT CAW 3 CAZ CAK CAY CONECT CAK 3 CAW NAS HAK CONECT NAS 3 CAK CAX HNAS CONECT CAX 3 NAS CAI CAY CONECT CAI 3 CAX CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAJ HAH CONECT CAJ 3 CAH CAY HAJ CONECT CAY 3 CAW CAX CAJ CONECT CAQ 4 CAZ CAO HAQ HAQA CONECT CAO 4 CAQ CAM HAO HAOA CONECT CAM 4 CAO CAL HAM HAMA CONECT CAL 4 CAM CAN HAL HALA CONECT CAN 4 CAL CAP HAN HANA CONECT CAP 4 CAN NAR HAP HAPA CONECT NAR 3 CAP CAV HNAR CONECT CAV 3 NAR OAE OAT CONECT OAE 1 CAV CONECT OAT 2 CAV CBA CONECT CBA 4 OAT CAC CAB CAA CONECT CAC 4 CBA HAC HACA HACB CONECT CAB 4 CBA HAB HABA HABB CONECT CAA 4 CBA HAA HAAA HAAB CONECT HOAD 1 OAD CONECT HAZ 1 CAZ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAS 1 NAS END HET 2S8 57 HETNAM 2S8 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)oc HETNAM 2 2S8 tanoic acid FORMUL 2S8 C21 H30 N2 O4 RESIDUE 2SA 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1 CONECT O2A 2 PA H2A CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' HC4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C61 HN6 CONECT C61 4 N6 C62 C63 H61 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 H631 H632 CONECT C64 3 C63 O67 O68 CONECT O65 1 C62 CONECT O66 2 C62 H66 CONECT O67 2 C64 H67 CONECT O68 1 C64 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' HC3 CONECT O3' 2 C3' HO3 xxCONECT HO1 1 O1A xxCONECT H2A 1 O2A CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HC4 1 C4' CONECT HC1 1 C1' CONECT HC2 1 C2 CONECT HN6 1 N6 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H66 1 O66 CONECT H67 1 O67 CONECT HC8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HC3 1 C3' CONECT HO3 1 O3' END HET 2SA 49 HETSYN 2SA ADENYLOSUCCINIC ACID HETNAM 2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FUR HETNAM 2 2SA AN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID FORMUL 2SA C14 H18 N5 O11 P1 RESIDUE 2SB 35 CONECT C1 3 C2 C6 C10 CONECT N1 3 C2 HN1 HN1A CONECT O1 1 C3 CONECT BR1 1 C12 CONECT C2 4 C1 N1 C3 H2 CONECT N2 3 C3 N3 HN2 CONECT O2 2 C13 HO2 CONECT C3 3 O1 C2 N2 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C11 C15 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C5 C12 H11 CONECT C12 3 BR1 C11 C13 CONECT C13 3 O2 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C5 C14 H15 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 END HET 2SB 35 HETNAM 2SB (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid HETNAM 2 2SB ene]-2-phenylethanehydrazide FORMUL 2SB C15 H14 Br1 N3 O2 RESIDUE 2SC 42 CONECT C01 3 C02 C05 C24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT C24 4 C01 O25 H241 H242 CONECT O25 2 C24 HO25 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO25 1 O25 END HET 2SC 42 HETNAM 2SC (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyr HETNAM 2 2SC imidin-3-yl)methanol FORMUL 2SC C19 H17 N5 O1 RESIDUE 2SD 49 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C9 C7 H8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H12 H12A CONECT O12 2 C12 HO12 CONECT O11 2 C11 C7 CONECT C7 4 C8 O11 O4 H7 CONECT O4 2 C7 C4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 SAI O5 H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET 2SD 49 HETSYN 2SD alpha-D-Glucopyranosyl-(1->4)-1-thio-beta-D-glucopyrano HETSYN 2 2SD sylsulfonamide HETNAM 2SD (2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R HETNAM 2 2SD ,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- HETNAM 3 2SD yl]oxy-oxane-2-sulfonamide FORMUL 2SD C12 H23 N1 O12 S1 RESIDUE 2SI 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 H1O1 CONECT O2 2 C2 S CONECT O3 2 C3 H3O1 CONECT O5 2 C1 C5 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT O4 2 C4 H4O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1O1 1 O1 CONECT H3O1 1 O3 CONECT HO61 1 O61 CONECT HOS3 1 O3S CONECT H4O1 1 O4 END HET 2SI 27 HETNAM 2SI 2-O-SULFO-A-L-IDURONIC ACID FORMUL 2SI C6 H10 O10 S1 RESIDUE 2SK 37 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 C8 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 S6 H1 CONECT S6 2 C1 C7 CONECT C7 4 S6 H71 H72 H73 CONECT C8 4 N5 C9 H81 H82 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 2SK 37 HETNAM 2SK (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPEN HETNAM 2 2SK TANE-1,2,3-TRIOL FORMUL 2SK C13 H19 N1 O3 S1 RESIDUE 2SM 38 CONECT C24 4 O23 H24 H24A H24B CONECT O23 2 C24 C22 CONECT C22 3 O23 O25 C4 CONECT O25 1 C22 CONECT C4 3 C22 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S7 CONECT S7 4 C5 O18 O17 N8 CONECT O18 1 S7 CONECT O17 1 S7 CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O20 N10 CONECT O20 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C28 C14 CONECT C28 4 C13 H28 H28A H28B CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C11 C15 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H14 1 C14 CONECT H15 1 C15 END HET 2SM 38 HETNAM 2SM methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl} HETNAM 2 2SM benzoate FORMUL 2SM C14 H14 N4 O5 S1 RESIDUE 2SP 125 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O4P O3P CONECT O2P 1 P CONECT O4P 2 P H4P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 xxCONECT H1P 1 O1P xxCONECT H4P 1 O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 2SP 125 HETNAM 2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEA HETNAM 2 2SP RATE FORMUL 2SP C39 H77 O8 P1 RESIDUE 2SS 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O38 CONECT C12 3 C8 C11 O37 CONECT C13 3 C14 H131 H132 CONECT C14 3 C13 C26 H14 CONECT C15 3 C7 N30 O34 CONECT C16 3 C8 O32 O35 CONECT C17 3 C27 O33 O36 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C23 O37 H211 H212 CONECT C22 4 C19 C20 C28 H22 CONECT C23 4 C21 C29 O38 H23 CONECT C24 4 C9 N31 H241 H242 CONECT C25 4 C10 N31 H251 H252 CONECT C26 4 C14 N31 H261 H262 CONECT C27 4 C17 C29 H271 H272 CONECT C28 4 C22 N30 H281 H282 CONECT C29 4 C23 C27 H291 H292 CONECT N30 3 C15 C28 H30 CONECT N31 3 C24 C25 C26 CONECT O32 2 C16 H32 CONECT O33 2 C17 H33 CONECT O34 1 C15 CONECT O35 1 C16 CONECT O36 1 C17 CONECT O37 2 C12 C21 CONECT O38 2 C11 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 N30 CONECT H32 1 O32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 O33 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET 2SS 72 HETNAM 2SS (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-pr HETNAM 2 2SS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d HETNAM 3 2SS ihydro-1,4-benzodioxine-5-carboxylic acid FORMUL 2SS C29 H34 N2 O7 RESIDUE 2ST 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' C3' SE H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT SE 2 C2' CA' CONECT CA' 4 SE HA'1 HA'2 HA'3 CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT HO3' 1 O3' END HET 2ST 40 HETNAM 2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN P HETNAM 2 2ST HOSPHATE) FORMUL 2ST C11 H17 N2 O8 P1 Se1 RESIDUE 2T0 30 CONECT C1 3 C2 C6 O18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C52 C21 CONECT C52 3 C4 C6 C10 CONECT C6 3 C1 C52 H6 CONECT P8 4 O18 O26 O27 O28 CONECT C9 3 C10 S11 C20 CONECT C10 3 C52 C9 N13 CONECT S11 2 C9 C12 CONECT C12 3 S11 N13 N14 CONECT N13 2 C10 C12 CONECT N14 3 C12 HN14 HN1A CONECT O18 2 C1 P8 CONECT C20 4 C9 C21 H20 H7 CONECT C21 4 C4 C20 H21 H9 CONECT O26 2 P8 HO26 CONECT O27 1 P8 CONECT O28 2 P8 HO28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H20 1 C20 CONECT H7 1 C20 CONECT H21 1 C21 CONECT H9 1 C21 xxCONECT HO26 1 O26 xxCONECT HO28 1 O28 END HET 2T0 30 HETNAM 2T0 2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihy HETNAM 2 2T0 drogen phosphate FORMUL 2T0 C11 H11 N2 O4 P1 S1 RESIDUE 2T1 47 CONECT N1 3 C10 C14 C9 CONECT N3 3 C13 C14 HN3 CONECT C4 3 C5 C3 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C8 C11 C3 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 N1 C11 H10 H10A CONECT C13 3 N3 C15 C17 CONECT C15 3 C13 C21 C16 CONECT C17 3 C13 C18 H17 CONECT C21 3 C15 O3 O2 CONECT O3 2 C21 HO3 CONECT O2 1 C21 CONECT C16 3 C15 C19 H16 CONECT C19 3 C16 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C14 3 N1 N3 O1 CONECT O1 1 C14 CONECT C11 4 C7 C10 H11 H11A CONECT C9 4 N1 C8 H9 H9A CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C12 4 C4 F1 F3 F2 CONECT F1 1 C12 CONECT F3 1 C12 CONECT F2 1 C12 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 END HET 2T1 47 HETNAM 2T1 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbon HETNAM 2 2T1 yl)amino]benzoic acid FORMUL 2T1 C20 H19 F3 N2 O3 RESIDUE 2T3 27 CONECT O4 2 C4 HO4 CONECT C4 3 O4 O41 C3 CONECT O41 1 C4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O11 N1 CONECT O11 1 C1 CONECT N1 3 C1 C16 HN1 CONECT C16 3 N1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 2T3 27 HETNAM 2T3 (2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID FORMUL 2T3 C10 H11 N1 O5 RESIDUE 2T4 30 CONECT C1 3 C2 C6 O14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C9 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 C9 S10 CONECT C9 3 C6 C8 N12 CONECT S10 2 C8 C11 CONECT C11 3 S10 N12 N13 CONECT N12 2 C9 C11 CONECT N13 3 C11 HN13 HN1A CONECT O14 2 C1 C15 CONECT C15 4 O14 P16 H15 H15A CONECT P16 4 C15 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H15 1 C15 CONECT H15A 1 C15 xxCONECT HO17 1 O17 xxCONECT HO18 1 O18 END HET 2T4 30 HETNAM 2T4 {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl HETNAM 2 2T4 }phosphonic acid FORMUL 2T4 C11 H11 N2 O4 P1 S1 RESIDUE 2T5 28 CONECT P1 4 O2 O3 O4 C5 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT C5 4 P1 O6 H5 H5A CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C9 C14 H13 H13A CONECT C14 3 C13 C15 S16 CONECT C15 3 C8 C14 N18 CONECT S16 2 C14 C17 CONECT C17 3 S16 N18 H17 CONECT N18 2 C15 C17 xxCONECT HO2 1 O2 xxCONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 END HET 2T5 28 HETNAM 2T5 [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphoni HETNAM 2 2T5 c acid FORMUL 2T5 C11 H10 N1 O4 P1 S1 RESIDUE 2T6 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C16 CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 C9 S10 CONECT C9 3 C2 C8 N12 CONECT S10 2 C8 C11 CONECT C11 3 S10 N12 H11 CONECT N12 2 C9 C11 CONECT O13 2 C3 C14 CONECT C14 4 O13 P19 H14 H14A CONECT O15 1 P19 CONECT C16 3 C6 N17 O18 CONECT N17 3 C16 HN17 HN1A CONECT O18 1 C16 CONECT P19 4 C14 O15 O20 O21 CONECT O20 2 P19 HO20 CONECT O21 2 P19 HO21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT HN1A 1 N17 xxCONECT HO20 1 O20 xxCONECT HO21 1 O21 END HET 2T6 32 HETNAM 2T6 {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]me HETNAM 2 2T6 thyl}phosphonic acid FORMUL 2T6 C12 H11 N2 O5 P1 S1 RESIDUE 2TB 27 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 HN11 HN12 HN13 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2TB 27 HETNAM 2TB 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE FORMUL 2TB C6 H16 N2 O3 2+ RESIDUE 2TC 53 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 2 C2 N21 CONECT N21 1 C21 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C43 C42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51C H52C CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C62 O6 C61 CONECT C62 4 C6 H621 H622 H623 CONECT O6 2 C6 C11 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 CL7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C61 C10 C11 CONECT O11 1 C11 CONECT C1B 4 C51 C12 H1B H2B CONECT C12 3 C1B O12 C1C CONECT O12 1 C12 CONECT C1C 4 C1 C41 C12 O1C CONECT CL7 1 C7 CONECT C11 3 O6 C1A O11 CONECT O1C 2 C1C H1C CONECT H3 1 O3 CONECT H4 1 C4 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H51 1 C51 CONECT H1B 1 C1B CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H2B 1 C1B CONECT H1C 1 O1C END HET 2TC 53 HETSYN 2TC 7-CHLOR-2-CYANO-ISO-TETRACYCLINE HETNAM 2TC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O HETNAM 2 2TC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8 HETNAM 3 2TC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH HETNAM 4 2TC ALENE-2-CARBONITRILE FORMUL 2TC C22 H21 Cl1 N2 O7 RESIDUE 2TD 38 CONECT O1 1 C2 CONECT C2 3 O1 C1 C3 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H13 H13A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 2TD 38 HETNAM 2TD tridec-12-en-2-one FORMUL 2TD C13 H24 O1 RESIDUE 2TH 35 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C9 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C3 C9 H81 H82 CONECT C9 4 C1 C8 N1 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 S1 N2 CONECT S1 2 C14 C15 CONECT C15 3 S1 C16 CL1 CONECT C16 3 C13 C15 H16 CONECT CL1 1 C15 CONECT N2 3 C11 C14 HN2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H16 1 C16 CONECT HN2 1 N2 END HET 2TH 35 HETNAM 2TH 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL HETNAM 2 2TH ]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 2TH C16 H13 Cl1 N2 O2 S1 RESIDUE 2TL 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET 2TL 17 HETNAM 2TL D-allothreonine FORMUL 2TL C4 H9 N1 O3 RESIDUE 2TN 41 CONECT O1 1 C11 CONECT C11 3 O1 N2 C10 CONECT N2 3 C11 HN21 HN22 CONECT C10 4 C11 C7 H101 H102 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT O2 2 C4 C1 CONECT C1 4 O2 C2 H11 H12A CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C12 HN1 CONECT C12 4 N1 C14 C13 H12 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 2TN 41 HETSYN 2TN ATENOLOL HETNAM 2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANA HETNAM 2 2TN MIDE FORMUL 2TN C14 H22 N2 O3 RESIDUE 2TP 46 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' O4' H4' CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 HO2 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 HO1 CONECT O22 1 P2 CONECT O23 2 P2 HO3 CONECT O4' 2 N4' H4 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4' 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4 1 O4' xxCONECT HO1 1 O21 xxCONECT HO2 1 O12 xxCONECT HO3 1 O23 END HET 2TP 46 HETNAM 2TP 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}- HETNAM 2 2TP 4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN HETNAM 3 2TP DIPHOSPHATE FORMUL 2TP C12 H19 N4 O8 P2 S1 1+ RESIDUE 2TS 75 CONECT C1 4 S19 C55 H1 H1A CONECT S19 4 C1 O27 O28 N29 CONECT C55 3 C1 C50 C54 CONECT C50 3 C55 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C55 C53 H54 CONECT O27 1 S19 CONECT O28 1 S19 CONECT N29 3 S19 C28 HN29 CONECT C28 4 N29 C42 C27 H28 CONECT C42 4 C28 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 N45 H44 H44A CONECT N45 3 C44 C34 HN45 CONECT C34 3 N45 N39 N38 CONECT N39 3 C34 HN39 HN3C CONECT N38 2 C34 HN38 CONECT C27 3 C28 O38 N25 CONECT O38 1 C27 CONECT N25 3 C27 C26 C24 CONECT C26 4 N25 C21 C22 H26 CONECT C21 3 C26 O39 N19 CONECT O39 1 C21 CONECT C22 4 C26 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N25 C23 H24 H24A CONECT N19 3 C21 C10 HN19 CONECT C10 4 N19 C6 H10 H10A CONECT C6 3 C10 C5 C7 CONECT C5 3 C6 C32 C4 CONECT C32 4 C5 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C7 CONECT CL1 1 C2 CONECT C7 3 C6 C2 H7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT HN29 1 N29 CONECT H28 1 C28 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HN45 1 N45 CONECT HN39 1 N39 CONECT HN3C 1 N39 CONECT HN38 1 N38 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN19 1 N19 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 END HET 2TS 75 HETSYN 2TS (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pen HETSYN 2 2TS tanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-ch HETSYN 3 2TS loro-benzylamide HETNAM 2TS (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R HETNAM 2 2TS )-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentan HETNAM 3 2TS oyl]pyrrolidine-2-carboxamide FORMUL 2TS C26 H36 Cl1 N7 O4 S1 RESIDUE 2TU 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 2TU 29 HETSYN 2TU 2-thiouridine HETNAM 2TU 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin- HETNAM 2 2TU 4(1H)-one FORMUL 2TU C9 H12 N2 O5 S1 RESIDUE 2TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 2 CD1 HX1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C1' 3 C6' C2' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C2 4 C1' C1 H21 H22 CONECT C1 3 NX1 C2 H1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HX1 1 OX1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HXT 1 OXT END HET 2TY 41 HETNAM 2TY 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE FORMUL 2TY C17 H18 N2 O4 RESIDUE 2UA 36 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C1 C2 H4 H5 CONECT C4 3 C1 C5 O2 CONECT C5 4 C4 C6 H6 H18 CONECT C6 4 C5 C7 H7 H19 CONECT C7 4 C6 C8 N H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 C12 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 4 C10 N1 H14 H15 CONECT N1 3 C11 C12 H16 CONECT C12 3 C9 N1 O1 CONECT O1 1 C12 CONECT O2 1 C4 CONECT N 3 C7 H17 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N1 CONECT H17 1 N CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 N END HET 2UA 36 HETNAM 2UA (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolid HETNAM 2 2UA in-2-one FORMUL 2UA C12 H20 N2 O2 RESIDUE 2UN 49 CONECT O7 1 S1 CONECT S1 4 O7 O5 O6 N1 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C1 C19 CONECT C1 3 C4 C3 H1 CONECT C19 4 C3 C7 H191 H192 CONECT C7 4 C19 C8 C9 C10 CONECT C8 3 C7 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 C17 CONECT C17 4 O1 H171 H172 H173 CONECT C9 3 C7 O4 O3 CONECT O4 2 C9 C18 CONECT C18 4 O4 H181 H182 H183 CONECT O3 1 C9 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 C13 C14 CONECT C13 3 C11 C16 H13 CONECT C16 3 C13 C12 H16 CONECT C12 3 C16 C15 H12 CONECT C15 3 C12 C14 H15 CONECT C14 3 C11 C15 H14 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 END HET 2UN 49 HETNAM 2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL] HETNAM 2 2UN PHENYL}SULFAMIC ACID FORMUL 2UN C19 H21 N1 O7 S1 RESIDUE 2UP 23 CONECT CAI 3 CAM CAK H1 CONECT CAM 3 CAI CAG CAL CONECT CAG 3 CAM CAD H2 CONECT CAD 3 CAG CAC H3 CONECT CAC 3 CAD CAF H4 CONECT CAF 3 CAC CAL H5 CONECT CAL 3 CAM CAF CAH CONECT CAH 3 CAL CAE H6 CONECT CAE 3 CAH CAK H7 CONECT CAK 3 CAI CAE CAJ CONECT CAJ 3 CAK NAB NAA CONECT NAB 2 CAJ H8 CONECT NAA 3 CAJ H9 H10 CONECT H1 1 CAI CONECT H2 1 CAG CONECT H3 1 CAD CONECT H4 1 CAC CONECT H5 1 CAF CONECT H6 1 CAH CONECT H7 1 CAE CONECT H8 1 NAB CONECT H9 1 NAA CONECT H10 1 NAA END HET 2UP 23 HETNAM 2UP naphthalene-2-carboximidamide FORMUL 2UP C11 H10 N2 RESIDUE 2VA 49 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O NAZ CONECT O 1 C CONECT NAZ 3 C C2' HAZ CONECT C2' 4 NAZ C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HAZ 1 NAZ CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 2VA 49 HETNAM 2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE FORMUL 2VA C15 H23 N7 O4 RESIDUE 2VQ 27 CONECT S1 4 O1 O2 N5 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N5 3 S1 C1 H1 CONECT C1 4 N5 C2 H2 H3 CONECT C2 4 C1 N2 H4 H5 CONECT N3 2 C4 C5 CONECT N4 3 C3 O4 O5 CONECT C3 3 N4 C4 N2 CONECT C4 3 N3 C3 H6 CONECT C5 3 N3 C6 N2 CONECT C6 4 C5 H7 H8 H9 CONECT N2 3 C2 C3 C5 CONECT O4 1 N4 CONECT O5 1 N4 CONECT N1 3 S1 H10 H11 CONECT H1 1 N5 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 N1 CONECT H11 1 N1 END HET 2VQ 27 HETNAM 2VQ N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide FORMUL 2VQ C6 H11 N5 O4 S1 RESIDUE 2X7 14 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT C2 3 C1 N C3 CONECT N 2 C2 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 O2 H5 CONECT O2 2 C1 C6 CONECT H1 1 N CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 END HET 2X7 14 HETSYN 2X7 (4Z,6Z)-3-iminooxepin-2(3H)-one HETNAM 2X7 (3E)-3-iminooxepin-2(3H)-one FORMUL 2X7 C6 H5 N1 O2 RESIDUE 2X9 38 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C5 N8 CONECT C3 3 C6 C7 C12 CONECT F4 1 C33 CONECT C5 3 C2 C6 C9 CONECT C6 3 C3 C5 H4 CONECT C7 3 C3 N8 C11 CONECT N8 2 C2 C7 CONECT C9 4 C5 C20 H5 H6 CONECT C11 4 C7 H7 H8 H9 CONECT C12 4 C3 C28 H10 H11 CONECT F13 1 C36 CONECT C20 3 C9 O23 O24 CONECT O23 2 C20 H12 CONECT O24 1 C20 CONECT C28 3 C12 N29 S30 CONECT N29 2 C28 C35 CONECT S30 2 C28 C32 CONECT C32 3 S30 C34 C35 CONECT C33 3 F4 C36 C37 CONECT C34 3 C32 C37 F38 CONECT C35 3 N29 C32 C36 CONECT C36 3 F13 C33 C35 CONECT C37 3 C33 C34 H13 CONECT F38 1 C34 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 O23 CONECT H13 1 C37 END HET 2X9 38 HETNAM 2X9 {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl HETNAM 2 2X9 )methyl]pyridin-3-yl}acetic acid FORMUL 2X9 C17 H13 F3 N2 O2 S1 RESIDUE 2XA 47 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1C HB2C CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT SG 2 CB CAZ CONECT CAM 3 CAG CAV HAM CONECT CAG 3 CAM CAD HAG CONECT CAD 3 CAG CAH CL CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAH CAV HAN CONECT CAV 3 CAM CAN CAZ CONECT CAF 3 CAL CAK HAF CONECT CAL 3 CAF CAR HAL CONECT CAR 3 CAL CAX HAR CONECT CAX 3 CAR CAQ HAX CONECT CAQ 3 CAX CAK HAQ CONECT CAK 3 CAF CAQ CAZ CONECT CAE 3 CAJ CAI HAE CONECT CAJ 3 CAE CAP HAJ CONECT CAP 3 CAJ CAW HAP CONECT CAW 3 CAP CAO HAW CONECT CAO 3 CAW CAI HAO CONECT CAI 3 CAE CAO CAZ CONECT CL 1 CAD CONECT CAZ 4 SG CAV CAK CAI CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAW 1 CAW CONECT HAO 1 CAO END HET 2XA 47 HETNAM 2XA (2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFAN HETNAM 2 2XA YL-PROPANOIC ACID FORMUL 2XA C22 H20 Cl1 N1 O2 S1 RESIDUE 2XP 17 CONECT O3 1 C1 CONECT C1 3 O3 O2 C2 CONECT O2 2 C1 H1 CONECT C2 3 C1 N C3 CONECT N 2 C2 H2 CONECT C3 4 C2 C4 H3 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 H6 CONECT O1 1 C6 CONECT H1 1 O2 CONECT H2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C3 END HET 2XP 17 HETNAM 2XP (2Z,4Z)-2-imino-6-oxohex-4-enoic acid FORMUL 2XP C6 H7 N1 O3 RESIDUE 2XX 20 CONECT OAC 1 CAH CONECT CAH 3 OAC CAI CAJ CONECT CAI 3 CAH OAD CAG CONECT OAD 2 CAI H1 CONECT CAG 3 CAI CAB OAF CONECT CAB 4 CAG H2 H3 H4 CONECT OAF 2 CAG CAJ CONECT CAJ 4 CAH OAF CAE H5 CONECT CAE 4 CAJ CAA H6 H7 CONECT CAA 4 CAE H8 H9 H10 CONECT H1 1 OAD CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAJ CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA END HET 2XX 20 HETNAM 2XX (2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one FORMUL 2XX C7 H10 O3 RESIDUE 2XY 32 CONECT C4 4 C3 N1 H4 H4A CONECT C1 4 C2 N1 H1 H1A CONECT C2 4 C1 O1 H2 H2A CONECT O2 1 N3 CONECT C3 4 C4 O1 H3 H3A CONECT O3 1 N3 CONECT C5 3 N2 C6 C11 CONECT O1 2 C2 C3 CONECT N1 3 C4 C1 N2 CONECT N2 3 C5 N1 HN2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 F2 F3 F1 CONECT F2 1 C9 CONECT F3 1 C9 CONECT F1 1 C9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C5 C10 N3 CONECT N3 3 O2 O3 C11 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 END HET 2XY 32 HETNAM 2XY N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine FORMUL 2XY C11 H12 F3 N3 O3 RESIDUE 2Y2 93 CONECT N2 2 C1 C2 CONECT C1 3 N2 N1 C8 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C6 C2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 N2 C7 C3 CONECT C8 3 C1 O1 N3 CONECT O1 1 C8 CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 C12 H9 CONECT C10 4 C9 S1 H10 H10A CONECT S1 2 C10 C11 CONECT C11 4 S1 H11 H11A H11B CONECT C12 3 C9 O2 N4 CONECT O2 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C14 C21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 C18 H16 H16A CONECT C17 4 C15 C19 H17 H17A CONECT C18 4 C16 C20 H18 H18A CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C18 C19 H20 H20A CONECT C21 4 C13 O3 C22 H21 CONECT O3 2 C21 HO3 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C27 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 2 C24 C26 CONECT C26 2 C25 H26 CONECT C27 3 C23 O4 N6 CONECT O4 1 C27 CONECT O5 2 C28 C31 CONECT C28 4 O5 C29 H28 H28A CONECT C29 4 C28 N5 H29 H29A CONECT N5 3 C29 C30 C32 CONECT C30 4 N5 C31 H30 H30A CONECT C31 4 O5 C30 H31 H31A CONECT C32 4 N5 C33 H32 H32A CONECT C33 4 C32 N6 H33 H33A CONECT N6 3 C27 C33 HN6 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HO3 1 O3 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN6 1 N6 END HET 2Y2 93 HETSYN 2Y2 CP-108,420 HETNAM 2Y2 N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(mo HETNAM 2 2Y2 rpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(me HETNAM 3 2Y2 thylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carb HETNAM 4 2Y2 oxamide FORMUL 2Y2 C33 H48 N6 O5 S1 RESIDUE 2Y3 107 CONECT O1 1 C1 CONECT C1 3 O1 O2 N1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C5 C4 C3 CONECT C5 4 C2 H5 H5A H5B CONECT C4 4 C2 H4 H4A H4B CONECT C3 4 C2 H3 H3A H3B CONECT N1 3 C1 C6 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT C8 4 C6 C9 H8 H8A CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C12 C13 H14 CONECT N2 3 C7 C15 HN2 CONECT C15 4 N2 C16 C17 H15 CONECT C16 3 C15 O4 N5 CONECT O4 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 3 C17 N3 C19 CONECT N3 3 C18 C20 HN3 CONECT C19 3 C18 N4 H19 CONECT C20 3 N3 N4 H20 CONECT N4 2 C19 C20 CONECT N5 3 C16 C21 HN5 CONECT O5 2 C29 HO5 CONECT N6 3 C36 C37 H55 CONECT O6 1 C36 CONECT C21 4 N5 C22 C29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C28 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C26 C27 H28 H28A CONECT C29 4 O5 C21 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 3 N6 O6 C31 CONECT C37 4 N6 H37 H37A H58 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H55 1 N6 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H58 1 C37 END HET 2Y3 107 HETNAM 2Y3 N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1- HETNAM 2 2Y3 cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan- HETNAM 3 2Y3 2-yl]-L-histidinamide FORMUL 2Y3 C37 H58 N6 O6 RESIDUE 2Y4 94 CONECT O1 2 C4 C1 CONECT C4 4 O1 C3 H4 H4A CONECT C3 4 C4 N1 H3 H3A CONECT N1 3 C3 C2 C5 CONECT C2 4 N1 C1 H2 H2A CONECT C1 4 O1 C2 H1 H1A CONECT C5 3 N1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 C8 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT C8 4 C6 C9 H8 H8A CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C12 C13 H14 CONECT N3 3 C7 C15 HN3 CONECT C15 4 N3 C16 C17 H15 CONECT C16 3 C15 O4 N4 CONECT O4 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT F1 1 C30 CONECT F2 1 C30 CONECT N4 3 C16 C21 HN4 CONECT N5 3 C31 C32 H48 CONECT O5 2 C29 HO5 CONECT O6 1 C31 CONECT C21 4 N4 C22 C29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C28 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C26 C27 H28 H28A CONECT C29 4 O5 C21 C30 H29 CONECT C30 4 F1 F2 C29 C31 CONECT C31 3 N5 O6 C30 CONECT C32 4 N5 H32 H32A H51 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN4 1 N4 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H51 1 C32 CONECT H48 1 N5 END HET 2Y4 94 HETSYN 2Y4 CP-81,198 HETNAM 2Y4 N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro- HETNAM 2 2Y4 3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-ox HETNAM 3 2Y4 o-hexan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholi HETNAM 4 2Y4 ne-4-carboxamide FORMUL 2Y4 C32 H49 F2 N5 O6 RESIDUE 2Z0 79 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C2 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N2 3 C CA1 H2 CONECT CA1 4 N2 C9 HA2 HA3 CONECT C9 3 CA1 O1 N3 CONECT O1 1 C9 CONECT O2 1 CC CONECT N3 3 C9 CA2 H5 CONECT CA2 4 N3 CC CB1 HA1 CONECT CC 3 O2 CA2 CE CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 3 CZ HH11 HH12 CONECT CE 4 CC CL1 H11 H21 CONECT CL1 1 CE CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H2 1 N2 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H5 1 N3 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH21 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH22 1 NH2 CONECT H11 1 CE CONECT H21 1 CE END HET 2Z0 79 HETSYN 2Z0 dansyl-Glu-Gly-Arg-chloromethyl-ketone HETNAM 2Z0 N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha- HETNAM 2 2Z0 glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chlo HETNAM 3 2Z0 roacetyl)butyl]glycinamide FORMUL 2Z0 C26 H37 Cl1 N7 O7 S1 1+ RESIDUE 2Z3 95 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 C4 CB1 HA1 CONECT C4 3 CA1 O3 N2 CONECT O3 1 C4 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 CG1 CE HD21 HD3 CONECT CE 4 CD HE11 HE21 HE3 CONECT N2 3 C4 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD21 HG CONECT CD11 4 CG2 CE11 HD12 HD13 CONECT CD21 4 CG2 CE21 HD23 HD22 CONECT CE11 4CD11 CZ1 HE12 HE13 CONECT CE21 4CD21 CZ1 HE23 HE22 CONECT CZ1 4CE11 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C7 CONECT F1 1 CM CONECT F2 1 CM CONECT C7 3 CM O4 N3 CONECT O4 1 C7 CONECT N3 3 C7 C8 HN1 CONECT C8 4 N3 H11 H23 H3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT HE11 1 CE CONECT HE21 1 CE CONECT HE3 1 CE CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1CD11 CONECT HD13 1CD11 CONECT HD23 1CD21 CONECT HD22 1CD21 CONECT HE12 1CE11 CONECT HE13 1CE11 CONECT HE23 1CE21 CONECT HE22 1CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HN1 1 N3 CONECT H11 1 C8 CONECT H23 1 C8 CONECT H3 1 C8 END HET 2Z3 95 HETSYN 2Z3 CP-81,282 HETNAM 2Z3 N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cy HETNAM 2 2Z3 clohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylami HETNAM 3 2Z3 no)-4-oxobutyl]-L-norleucinamide FORMUL 2Z3 C32 H49 F2 N5 O7 RESIDUE 2Z4 119 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 CB1 CM HA1 CONECT CB1 4 CA1 CG11 HB11 HB12 CONECT CG11 3 CB1 CD1 CD2 CONECT CD1 3CG11 CE1 HD1 CONECT CD2 3CG11 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CM 4 CA1 OH CA2 HM CONECT OH 2 CM HOH CONECT N2 3 CA2 CB2 HN2 CONECT CA2 4 CM N2 C9 HA2 CONECT CB2 4 N2 CG21 HB21 HB22 CONECT CG21 3 CB2 CD4 CD3 CONECT CD4 3CG21 CE3 HD4 CONECT CE3 3 CD4 CZ2 HE3 CONECT CD3 3CG21 CE4 HD3 CONECT CE4 3 CD3 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OE2 CONECT OE2 2 CZ2 CM2 CONECT CM2 4 OE2 HM21 HM22 HM23 CONECT C9 3 CA2 O3 N3 CONECT O3 1 C9 CONECT N3 3 C9 CA3 H1 CONECT CA3 4 N3 CC CB3 HA3 CONECT CC 3 CA3 O4 N4 CONECT O4 1 CC CONECT CB3 4 CA3 CG12 CG22 HB CONECT CG12 4 CB3 HG14 HG15 HG16 CONECT CG22 4 CB3 HG24 HG25 HG26 CONECT N4 3 CC CB4 HN11 CONECT CB4 4 N4 CG HB1 HB2 CONECT CG 3 CB4 CD11 CD21 CONECT CD11 3 CG CE11 OH1 CONECT CE11 3CD11 CZ HE11 CONECT CD21 3 CG CE21 HD21 CONECT CE21 3CD21 CZ HE21 CONECT CZ 3CE11 CE21 OE CONECT OE 2 CZ CM1 CONECT CM1 4 OE HM1 HM2 HM3 CONECT OH1 2CD11 HOH1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HM 1 CM CONECT HOH 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE4 1 CE4 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1 1 N3 CONECT HA3 1 CA3 CONECT HB 1 CB3 CONECT HG14 1CG12 CONECT HG15 1CG12 CONECT HG16 1CG12 CONECT HG24 1CG22 CONECT HG25 1CG22 CONECT HG26 1CG22 CONECT HN11 1 N4 CONECT HB1 1 CB4 CONECT HB2 1 CB4 CONECT HE11 1CE11 CONECT HD21 1CD21 CONECT HE21 1CE21 CONECT HM1 1 CM1 CONECT HM2 1 CM1 CONECT HM3 1 CM1 CONECT HOH1 1 OH1 END HET 2Z4 119 HETSYN 2Z4 SDZ283-910 HETNAM 2Z4 benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S) HETNAM 2 2Z4 -1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropy HETNAM 3 2Z4 l}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoy HETNAM 4 2Z4 l)-2,2-dimethylpropyl]carbamate FORMUL 2Z4 C46 H59 N5 O9 RESIDUE 2Z5 54 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN2 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2Z5 54 HETNAM 2Z5 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluo HETNAM 2 2Z5 romethyl)phenyl]-L-alaninamide FORMUL 2Z5 C18 H23 F6 N4 O3 1+ RESIDUE 2ZF 68 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N2 3 C5 CA2 H14 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O4 CD3 CONECT O4 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB1 CONECT CG2 4 CB2 F1 F2 HG1 CONECT F1 1 CG2 CONECT F2 1 CG2 CONECT CD3 3 C6 OE11 OE21 CONECT OE11 2 CD3 HE1 CONECT OE21 1 CD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H14 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB1 1 CB2 CONECT HG1 1 CG2 CONECT HE1 1OE11 END HET 2ZF 68 HETNAM 2ZF N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(car HETNAM 2 2ZF boxycarbonyl)-3,3-difluoropropyl]-L-leucinamide FORMUL 2ZF C21 H33 F2 N3 O9 RESIDUE 2ZS 91 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 CB1 C4 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 CS CONECT CS 4 SG HCS1 HCS2 HCS3 CONECT C4 3 CA1 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 CA2 HN1 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG1 HB1 HB22 CONECT CG1 4 CB2 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD11 HD12 CONECT CD21 4 CG1 CE21 HD21 HD22 CONECT CE11 4CD11 CZ1 HE11 HE12 CONECT CE21 4CD21 CZ1 HE21 HE22 CONECT CZ1 4CE11 CE21 HZ1 HZ2 CONECT CH 4 CA2 OH C7 HC CONECT OH 2 CH HH CONECT C7 3 CH O11 O21 CONECT O11 1 C7 CONECT O21 2 C7 CM CONECT CM 4 O21 CM1 CM2 HM CONECT CM1 4 CM HM11 HM12 HM13 CONECT CM2 4 CM HM21 HM22 HM23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HN1 1 N2 CONECT HA2 1 CA2 CONECT HB1 1 CB2 CONECT HB22 1 CB2 CONECT HG 1 CG1 CONECT HD11 1CD11 CONECT HD12 1CD11 CONECT HD21 1CD21 CONECT HD22 1CD21 CONECT HE11 1CE11 CONECT HE12 1CE11 CONECT HE21 1CE21 CONECT HE22 1CE21 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ1 CONECT HC 1 CH CONECT HH 1 OH CONECT HM 1 CM CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2ZS 91 HETSYN 2ZS CP-80,794 HETNAM 2ZS N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1- HETNAM 2 2ZS (cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopr HETNAM 3 2ZS opyl]-S-methyl-L-cysteinamide FORMUL 2ZS C31 H48 N4 O7 S1 RESIDUE 300 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O21 H10 CONECT O11 2 C5 P17 CONECT O12 2 C4 C13 CONECT C13 4 O12 H131 H132 H133 CONECT P17 4 O11 O18 O19 O20 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H20 CONECT O21 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 xxCONECT H18 1 O18 xxCONECT H20 1 O20 END HET 300 24 HETSYN 300 RU78300 HETNAM 300 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE FORMUL 300 C8 H9 O6 P1 RESIDUE 301 26 CONECT C15 4 C14 H15 H15A H15B CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 N10 H11 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N10 2 C11 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 301 26 HETSYN 301 N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine HETNAM 301 N6-(penta-2,3-dienyl)adenine FORMUL 301 C10 H11 N5 RESIDUE 302 39 CONECT C1 3 C6 N2 C9 CONECT C3 3 N2 N4 O8 CONECT C5 3 C6 N4 O7 CONECT C6 3 C1 C5 H6 CONECT N2 3 C1 C3 HN2 CONECT N4 3 C3 C5 HN4 CONECT O37 2 C35 HO37 CONECT C35 3 O37 O36 C28 CONECT O36 1 C35 CONECT C28 3 C35 C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C24 H26 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C24 H30 CONECT C24 3 C26 C30 C20 CONECT C20 3 C24 N19 H20 CONECT N19 2 C20 O16 CONECT O16 2 N19 C13 CONECT C13 4 O16 C12 H131 H132 CONECT C12 4 C13 O11 H121 H122 CONECT O11 2 C12 N10 CONECT N10 2 O11 C9 CONECT C9 3 C1 N10 H9 CONECT O7 1 C5 CONECT O8 1 C3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HO37 1 O37 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 END HET 302 39 HETNAM 302 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-Y HETNAM 2 302 L)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID FORMUL 302 C15 H14 N4 O6 RESIDUE 303 55 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 H191 H192 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C1 H13 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 H34 CONECT C35 4 C27 N34 C40 H35 CONECT C40 4 C35 C42 C46 H40 CONECT C42 4 C40 H421 H422 H423 CONECT C46 4 C40 H461 H462 H463 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET 303 55 HETSYN 303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CA HETSYN 2 303 RBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRA HETNAM 2 303 HYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 303 C24 H26 N4 O1 RESIDUE 304 46 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C5 C7 H3 CONECT C4 3 C8 N18 H4 CONECT C5 3 C1 C3 C10 CONECT C6 3 C2 C7 C12 CONECT C7 3 C3 C6 N19 CONECT C8 3 C4 C11 S24 CONECT C9 3 N18 N20 S24 CONECT C10 3 C5 N21 O22 CONECT C11 3 C8 N19 O23 CONECT C12 4 C6 H12 H12A H12B CONECT C13 4 C16 H13 H13A H13B CONECT C14 4 C17 H14 H14A H14B CONECT C15 4 N21 H15 H15A H15B CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C14 C16 N20 H17 CONECT N18 2 C4 C9 CONECT N19 3 C7 C11 HN19 CONECT N20 3 C9 C17 HN20 CONECT N21 3 C10 C15 HN21 CONECT O22 1 C10 CONECT O23 1 C11 CONECT S24 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT HN20 1 N20 CONECT HN21 1 N21 END HET 304 46 HETNAM 304 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methy HETNAM 2 304 lpropyl]amino}-1,3-thiazole-5-carboxamide FORMUL 304 C17 H22 N4 O2 S1 RESIDUE 306 57 CONECT C 3 C1 N3 H CONECT C1 3 C C2 C14 CONECT C2 3 C1 N H2 CONECT N 3 C2 N3 HN CONECT N3 2 C N CONECT C4 3 C5 N6 C22 CONECT C5 3 C4 C7 H5 CONECT N6 3 C4 C8 HN6 CONECT C7 3 C5 C8 C12 CONECT C8 3 N6 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 4 C11 N24 H131 H132 CONECT C14 3 C1 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 O CONECT C22 3 C4 C21 C23 CONECT C23 3 C18 C22 H23 CONECT O 1 C21 CONECT N24 3 C13 C25 C29 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 N24 C28 H291 H292 CONECT H 1 C CONECT H2 1 C2 CONECT HN 1 N CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET 306 57 HETNAM 306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZO HETNAM 2 306 L-4-YL)QUINOLIN-2(1H)-ONE FORMUL 306 C26 H25 N5 O1 RESIDUE 307 72 CONECT F9 1 C7 CONECT C7 4 F9 F10 F8 C6 CONECT F10 1 C7 CONECT F8 1 C7 CONECT C6 3 C7 C11 C5 CONECT C11 3 C6 C1 H11 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C1 H3 CONECT C1 3 C11 C3 N2 CONECT N2 3 C1 C12 C16 CONECT C12 3 N2 C13 H12 CONECT C16 3 N2 C20 C15 CONECT C20 3 C16 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C15 3 C16 C17 C13 CONECT C17 3 C18 C15 H17 CONECT C13 3 C12 C15 C14 CONECT C14 4 C13 N21 H141 H142 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 H281 H282 H283 CONECT C26 4 N25 C27 H261 H262 CONECT C27 3 C26 C29 C33 CONECT C29 3 C27 O30 H29 CONECT O30 2 C29 C31 CONECT C31 3 O30 C32 C40 CONECT C32 3 C31 C35 C33 CONECT C35 3 C32 C36 H35 CONECT C33 3 C27 C32 O34 CONECT O34 1 C33 CONECT C40 3 C31 C38 H40 CONECT C38 3 C40 C39 C36 CONECT C39 4 C38 H391 H392 H393 CONECT C36 3 C35 C38 C37 CONECT C37 4 C36 H371 H372 H373 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 307 72 HETNAM 307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHY HETNAM 2 307 L)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL HETNAM 3 307 ]-4H-CHROMEN-4-ONE FORMUL 307 C32 H32 F3 N3 O2 RESIDUE 308 28 CONECT N1 3 C10 HN1 HN1A CONECT C10 4 N1 C7 C8 C9 CONECT C7 4 C10 C1 H7 H7A CONECT C1 4 C7 C6 C2 H1 CONECT C8 4 C10 C5 H8 H8A CONECT C5 4 C8 C6 C4 H5 CONECT C6 4 C1 C5 H6 H6A CONECT C4 4 C5 C3 H4 H4A CONECT C9 4 C10 C3 H9 H9A CONECT C3 4 C4 C9 C2 H3 CONECT C2 4 C1 C3 H2 H2A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 END HET 308 28 HETSYN 308 Amantadine HETNAM 308 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine FORMUL 308 C10 H17 N1 RESIDUE 30A 31 CONECT CL 1 C16 CONECT C1 3 C2 C4 C20 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT C4 3 C1 N5 N18 CONECT O4 2 C2 H4 CONECT N5 3 C4 C6 N19 CONECT C6 3 N5 O7 C8 CONECT O7 2 C6 H7 CONECT C8 3 C6 C9 C16 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 CL C8 N18 CONECT N18 2 C4 C16 CONECT N19 2 N5 C20 CONECT C20 3 C1 N19 H20 CONECT H20 1 C20 CONECT H4 1 O4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H7 1 O7 END HET 30A 31 HETNAM 30A 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3- HETNAM 2 30A CARBOXYLIC ACID FORMUL 30A C14 H10 Cl1 N3 O3 RESIDUE 30B 99 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C1 C4 O23 H5 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C16 HN8 CONECT C9 3 C2 O10 N13 CONECT O10 1 C9 CONECT C11 4 C16 C17 C18 H11 CONECT C12 3 C16 N45 O46 CONECT N13 3 C9 C14 C15 CONECT C14 4 N13 C19 H14 H14A CONECT C15 4 N13 H15 H15A H15B CONECT C16 4 N8 C11 C12 C17 CONECT C17 4 C11 C16 H17 H17A CONECT C18 3 C11 C22 H18 CONECT C19 4 C14 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C18 C21 H22 CONECT O23 2 C5 C30 CONECT C24 3 C25 C29 O42 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 N33 CONECT C29 3 C24 C28 C44 CONECT C30 3 O23 C27 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 C34 CONECT N33 2 C28 C32 CONECT C34 3 C32 S35 N38 CONECT S35 2 C34 C36 CONECT C36 3 S35 C37 H36 CONECT C37 3 C36 N38 C39 CONECT N38 2 C34 C37 CONECT C39 4 C37 C40 C41 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C41 4 C39 H41 H41A H41B CONECT O42 2 C24 C43 CONECT C43 4 O42 H43 H43A H43B CONECT C44 4 C29 H44 H44A H44B CONECT N45 3 C12 S47 HN45 CONECT O46 1 C12 CONECT S47 4 N45 C48 O49 O50 CONECT C48 4 S47 C51 C52 H48 CONECT O49 1 S47 CONECT O50 1 S47 CONECT C51 4 C48 C52 H51 H51A CONECT C52 4 C48 C51 H52 H52A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT HN45 1 N45 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 END HET 30B 99 HETNAM 30B (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-( HETNAM 2 30B {7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2- HETNAM 3 30B yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6, HETNAM 4 30B 7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclo HETNAM 5 30B propa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide FORMUL 30B C38 H47 N5 O7 S2 RESIDUE 30E 58 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 C27 H03 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 C25 CONECT C06 3 N05 N07 C23 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C21 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C11 O15 C17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C17 3 C14 O18 C20 CONECT O18 2 C17 C19 CONECT C19 4 O18 H191 H192 H193 CONECT C20 3 C09 C17 H20 CONECT C21 3 C08 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C06 N22 N24 CONECT N24 3 C23 H241 H242 CONECT C25 4 N05 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C03 C26 C28 H27 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H03 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H27 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 O30 END HET 30E 58 HETNAM 30E (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2- HETNAM 2 30E yl]-3-ethylpiperidine-4-carboxylic acid FORMUL 30E C21 H28 N4 O5 RESIDUE 30K 68 CONECT O1 1 C11 CONECT C11 3 O1 N1 C10 CONECT N1 3 C11 C8 H1 CONECT C8 3 N1 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N4 C4 CONECT N4 3 C5 C23 HA CONECT C23 4 N4 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N5 H251 H252 CONECT N5 3 C25 C29 C26 CONECT C29 4 N5 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT C26 4 N5 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT C4 3 C9 C5 H4 CONECT C10 3 C11 C7 C2 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C12 C16 CONECT C12 3 C1 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C1 C15 H16 CONECT C3 3 C2 N2 N3 CONECT N2 2 C3 C17 CONECT C17 3 N2 C19 C18 CONECT C19 3 C17 C20 H19 CONECT C18 3 C17 N3 C22 CONECT N3 3 C3 C18 H3 CONECT C22 3 C18 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 O2 CONECT O2 2 C20 C28 CONECT C28 4 O2 H281 H282 H283 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 N4 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H3 1 N3 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 30K 68 HETNAM 30K (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H- HETNAM 2 30K benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-i HETNAM 3 30K ndol-2-one FORMUL 30K C30 H31 N5 O2 RESIDUE 30X 40 CONECT C10 3 C9 C11 H10 CONECT C13 2 C12 N14 CONECT C15 3 C16 C17 C12 CONECT C16 3 C15 C9 H16 CONECT C17 4 C15 F18 F19 F20 CONECT C24 4 N23 H24 H24A H24B CONECT C25 4 N23 H25 H25A H25B CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 C21 H2 CONECT N3 3 C2 C4 C9 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 F6 F7 F8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT F8 1 C5 CONECT C9 3 C10 C16 N3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C15 C11 CONECT N14 1 C13 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT C21 3 C2 O22 N23 CONECT O22 1 C21 CONECT N23 3 C24 C25 C21 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H11 1 C11 END HET 30X 40 HETNAM 30X N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N HETNAM 2 30X ~2~-(2,2,2-trifluoroethyl)-L-alaninamide FORMUL 30X C15 H15 F6 N3 O1 RESIDUE 30Z 44 CONECT O25 2 C19 H25 CONECT C19 3 O25 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 O23 C21 CONECT O23 2 C20 H23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C18 C22 C15 CONECT C15 4 C17 C14 H151 H152 CONECT C14 4 C15 C16 C12 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C3 H111 H112 CONECT C3 3 C11 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O9 C6 CONECT O9 2 C5 H9 CONECT C6 3 C5 C1 O7 CONECT C1 3 C2 C6 H1 CONECT O7 2 C6 H7 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H9 1 O9 CONECT H7 1 O7 END HET 30Z 44 HETNAM 30Z 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTY HETNAM 2 30Z L]BENZENE-1,2-DIOL FORMUL 30Z C18 H22 O4 RESIDUE 310 58 CONECT C23 3 C22 C24 H23 CONECT C22 3 C23 C27 C18 CONECT C21 3 N2 N3 N4 CONECT C20 3 C19 O3 N2 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C27 3 C22 C26 CL1 CONECT C18 3 C22 C17 N1 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C5 3 C6 C4 H5 CONECT C6 3 C7 C5 O2 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C15 3 C12 C16 N1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 H17 CONECT O1 1 C2 CONECT C8 3 C7 C3 H8 CONECT O2 2 C6 C9 CONECT C9 3 C10 C14 O2 CONECT N1 3 C18 C15 C19 CONECT C19 4 C20 N1 H19 H19A CONECT O3 1 C20 CONECT N2 3 C21 C20 HN2 CONECT N3 2 C21 HN3 CONECT N4 3 C21 HN4 HN4A CONECT C25 3 C24 C26 H25 CONECT CL1 1 C27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H25 1 C25 END HET 310 58 HETNAM 310 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylp HETNAM 2 310 henoxy)phenyl]pyrrol-1-yl]ethanamide FORMUL 310 C27 H23 Cl1 N4 O3 RESIDUE 311 47 CONECT C13 4 C20 N22 H13 H13A CONECT C18 3 C9 C14 F24 CONECT C17 3 C19 C6 N21 CONECT C16 3 C15 C5 N21 CONECT C15 3 C16 C8 C9 CONECT C19 3 C17 N22 O23 CONECT C20 4 C13 C11 C2 C3 CONECT C11 4 C20 C10 H11 H11A CONECT C12 4 C10 N22 H12 H12A CONECT C1 4 C14 H1 H1A H1B CONECT C2 4 C20 H2 H2A H2B CONECT C3 4 C20 H3 H3A H3B CONECT C4 3 C5 C6 H4 CONECT C5 3 C16 C4 H5 CONECT C6 3 C17 C4 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C15 C7 H8 CONECT C9 3 C18 C15 H9 CONECT C10 4 C11 C12 H10 H10A CONECT C14 3 C18 C1 C7 CONECT N21 2 C17 C16 CONECT N22 3 C13 C19 C12 CONECT O23 1 C19 CONECT F24 1 C18 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET 311 47 HETNAM 311 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl HETNAM 2 311 )pyridin-2-yl)methanone FORMUL 311 C20 H23 F1 N2 O1 RESIDUE 312 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B O2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT O2B 2 C2B CME CONECT CME 4 O2B HME1 HME2 HME3 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME END HET 312 55 HETSYN 312 CRA_17312 HETNAM 312 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'- HETNAM 2 312 METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 312 C25 H20 N4 O6 2- RESIDUE 313 17 CONECT O3 2 C2 HO3 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 S5 H4 H4A CONECT S5 4 C4 C7 C6 HS5 CONECT C7 4 S5 H7 H7A H7B CONECT C6 4 S5 H6 H6A H6B CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HS5 1 S5 END HET 313 17 HETNAM 313 (dimethyl-lambda~4~-sulfanyl)acetic acid FORMUL 313 C4 H10 O2 S1 RESIDUE 314 89 CONECT F1 1 C21 CONECT F2 1 C23 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C2 N1 O1 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C8 4 N1 C12 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 C4 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C16 HN2 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 O3 C25 H17 CONECT O3 2 C17 HO3 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 C26 N3 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C30 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 N3 H29 H29A CONECT N3 3 C25 C29 HN3 CONECT C30 4 C27 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN3 1 N3 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET 314 89 HETNAM 314 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-d HETNAM 2 314 ifluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylben HETNAM 3 314 zene-1,3-dicarboxamide FORMUL 314 C36 H45 F2 N3 O3 RESIDUE 315 59 CONECT C1 4 C2 C8 C33 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 N4 O5 CONECT N4 3 C3 C11 C14 CONECT O5 1 C3 CONECT N6 3 C2 HN6 HN6A CONECT C8 4 C1 C23 H8 H8A CONECT C11 4 N4 C12 H11 H11A CONECT C12 4 C11 C13 F21 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N4 C13 H14 H14A CONECT F21 1 C12 CONECT C23 4 C8 C26 C27 H23 CONECT C26 4 C23 C27 H26 H26A CONECT C27 4 C23 C26 H27 H27A CONECT C33 4 C1 N35 O38 H25 CONECT N35 3 C33 C36 H261 CONECT C36 4 N35 N37 C39 H271 CONECT N37 3 C36 O38 H28 CONECT O38 2 C33 N37 CONECT C39 3 C36 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 S49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C39 C43 F48 CONECT F48 1 C44 CONECT S49 4 C42 O50 O51 C52 CONECT O50 1 S49 CONECT O51 1 S49 CONECT C52 4 S49 H52 H52A H52B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H25 1 C33 CONECT H261 1 N35 CONECT H271 1 C36 CONECT H28 1 N37 END HET 315 59 HETNAM 315 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methyls HETNAM 2 315 ulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-flu HETNAM 3 315 oropyrrolidin-1-yl]-1-oxobutan-2-amine FORMUL 315 C20 H28 F2 N4 O4 S1 RESIDUE 316 87 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C2 N1 O1 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C8 4 N1 C12 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 C4 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C16 HN2 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 O3 C25 H17 CONECT O3 2 C17 HO3 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F2 CONECT C24 3 C19 C23 H24 CONECT F1 1 C21 CONECT F2 1 C23 CONECT C25 4 C17 C26 N3 H25 CONECT C26 3 C25 N4 O4 CONECT N4 3 C26 C28 C27 CONECT C28 4 N4 C29 H28 H28A CONECT C29 4 C28 N3 H29 H29A CONECT N3 3 C25 C29 HN3 CONECT O4 1 C26 CONECT C27 4 N4 C31 H27 H27A CONECT C31 3 C27 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET 316 87 HETNAM 316 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3, HETNAM 2 316 5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropyl HETNAM 3 316 benzene-1,3-dicarboxamide FORMUL 316 C35 H42 F2 N4 O4 RESIDUE 317 55 CONECT C1 4 C2 C7 C26 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 C4 F5 CONECT C4 3 C3 C8 C11 CONECT F5 1 C3 CONECT N6 3 C2 HN6 HN6A CONECT C7 4 C1 C18 H7 H7A CONECT C8 4 C4 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C4 C10 H11 H11A CONECT C18 4 C7 C19 C20 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C18 C19 H20 H20A CONECT C26 3 C1 N27 O30 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 C31 CONECT N29 2 C28 O30 CONECT O30 2 C26 N29 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 S40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 CL47 CONECT S40 4 C34 O41 O42 C43 CONECT O41 1 S40 CONECT O42 1 S40 CONECT C43 4 S40 H43 H43A H43B CONECT CL47 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 317 55 HETNAM 317 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4- HETNAM 2 317 oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluo HETNAM 3 317 robutan-2-amine FORMUL 317 C21 H25 Cl1 F1 N3 O3 S1 RESIDUE 318 84 CONECT F1 1 C19 CONECT F2 1 C17 CONECT N1 3 C1 C7 HN1 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HO1 CONECT C3 4 C2 N2 C5 H3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 N3 H4 H4A CONECT N3 3 C4 C5 C8 CONECT C5 3 C3 N3 O2 CONECT C6 4 C1 C15 H6 H6A CONECT C7 3 N1 O3 C21 CONECT O2 1 C5 CONECT C8 4 N3 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C6 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 F2 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 F1 C18 C20 CONECT C20 3 C15 C19 H20 CONECT O3 1 C7 CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 H27 H27A H27B CONECT C28 3 C23 O4 N4 CONECT O4 1 C28 CONECT N4 3 C28 C29 C32 CONECT C29 4 N4 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 N4 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 318 84 HETNAM 318 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1- HETNAM 2 318 (3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipro HETNAM 3 318 pylbenzene-1,3-dicarboxamide FORMUL 318 C34 H40 F2 N4 O4 RESIDUE 319 45 CONECT C1 3 C5 C11 H1 CONECT C2 3 C6 C11 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C1 C15 H5 CONECT C6 3 C2 C15 H6 CONECT C7 3 C10 C14 H7 CONECT C8 3 C12 C16 H8 CONECT C9 3 C14 C17 H9 CONECT C10 3 C7 N21 H10 CONECT C11 3 C1 C2 C20 CONECT C12 3 C3 C8 N23 CONECT C13 3 C4 C16 O27 CONECT C14 3 C7 C9 O27 CONECT C15 3 C5 C6 F28 CONECT C16 3 C8 C13 F29 CONECT C17 3 C9 N21 N22 CONECT C18 3 C20 N24 O25 CONECT C19 3 N23 N24 O26 CONECT C20 4 C11 C18 H20 H20A CONECT N21 2 C10 C17 CONECT N22 3 C17 HN22 HN2A CONECT N23 3 C12 C19 HN23 CONECT N24 3 C18 C19 HN24 CONECT O25 1 C18 CONECT O26 1 C19 CONECT O27 2 C13 C14 CONECT F28 1 C15 CONECT F29 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN23 1 N23 CONECT HN24 1 N24 END HET 319 45 HETNAM 319 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamo HETNAM 2 319 yl)-2-(4-fluorophenyl)acetamide FORMUL 319 C20 H16 F2 N4 O3 RESIDUE 31F 32 CONECT OAB 1 S CONECT OAD 1 S CONECT CAE 3 CAF CAJ S CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI CAK CONECT CAK 3 CAH N1 N CONECT CAT 3 CAS CAO N CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO N1 OAN CONECT N10 3 S H101 H102 CONECT N1 3 CAK CAM H1 CONECT OAN 1 CAM CONECT N 2 CAK CAT CONECT S 4 OAB OAD CAE N10 CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT H1 1 N1 CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT H101 1 N10 CONECT H102 1 N10 END HET 31F 32 HETNAM 31F 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamid HETNAM 2 31F e FORMUL 31F C14 H11 N3 O3 S1 RESIDUE 31I 66 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H1 CONECT C25 3 C19 C26 C24 CONECT C26 3 C25 C27 H2 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT C24 3 C25 C29 C20 CONECT C20 4 N17 C24 C11 H6 CONECT C11 4 C20 C08 C01 H7 CONECT C08 4 C11 H8 H9 H10 CONECT C01 4 C11 H11 H12 H13 CONECT C15 3 C16 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H16 H17 H18 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H19 H20 H21 CONECT C06 3 C07 C05 H22 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H23 H24 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H25 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H26 H27 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H28 H29 CONECT C31 3 C13 C05 H30 CONECT H1 1 C19 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C20 CONECT H7 1 C11 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C06 CONECT H23 1 C04 CONECT H24 1 C04 CONECT H25 1 C32 CONECT H26 1 N35 CONECT H27 1 N35 CONECT H28 1 N01 CONECT H29 1 N01 CONECT H30 1 C31 END HET 31I 66 HETSYN 31I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 31I thoxyphenyl)-1-(1-isopropylphthalazin-2(1H)-yl)prop-2-e HETSYN 3 31I n-1-one HETNAM 31I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 31I hoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl] HETNAM 3 31I prop-2-en-1-one FORMUL 31I C27 H30 N6 O3 RESIDUE 31U 55 CONECT N5 3 C4 HN5 HN5A CONECT C4 4 N5 C33 C14 H4 CONECT C33 4 C4 C17 H33 H33A CONECT C17 4 C33 C12 C49 H17 CONECT C12 4 C17 H12 H12A H12B CONECT C49 4 C17 H49 H49A H49B CONECT C14 3 C4 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C32 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C32 H3 H3A CONECT C32 4 N1 C3 H32 H32A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H4 1 C4 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 31U 55 HETNAM 31U D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide FORMUL 31U C19 H29 N5 O2 RESIDUE 320 47 CONECT F31 1 C28 CONECT C28 3 F31 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C23 H26 CONECT C23 3 C30 C26 C22 CONECT C22 4 C23 C21 H22 H22A CONECT C21 3 C22 O25 N20 CONECT O25 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 3 N20 O24 N18 CONECT O24 1 C19 CONECT N18 3 C19 C14 HN18 CONECT C14 3 N18 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F17 C11 CONECT F17 1 C16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 O10 CONECT O10 2 C11 C6 CONECT C6 3 O10 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 N9 CONECT C1 3 C6 C2 C7 CONECT N9 3 C2 C8 HN9 CONECT C8 3 N9 C7 H8 CONECT C7 3 C1 C8 H7 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN20 1 N20 CONECT HN18 1 N18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H7 1 C7 END HET 320 47 HETNAM 320 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyr HETNAM 2 320 idin-4-yloxy)phenyl]carbamoyl}acetamide FORMUL 320 C22 H16 F2 N4 O3 RESIDUE 321 59 CONECT O31 1 S35 CONECT S35 4 O31 O30 C19 N26 CONECT O30 1 S35 CONECT C19 4 S35 H19 H19A H19B CONECT N26 3 S35 C8 HN26 CONECT C8 3 N26 C3 C5 CONECT C3 3 C8 C2 H3 CONECT C5 3 C8 C9 H5 CONECT C9 3 C5 S34 C7 CONECT S34 4 C9 O28 O29 C11 CONECT O28 1 S34 CONECT O29 1 S34 CONECT C11 4 S34 C14 H11 H11A CONECT C14 3 C11 N24 C13 CONECT N24 2 C14 C7 CONECT C7 3 C9 N24 C2 CONECT C2 3 C3 C7 H2 CONECT C13 3 C14 C15 C16 CONECT C15 3 C13 O32 C12 CONECT O32 2 C15 HO32 CONECT C16 3 C13 O27 N25 CONECT O27 1 C16 CONECT N25 3 C16 C21 N23 CONECT C21 4 N25 C20 H21 H21A CONECT C20 4 C21 C22 H20 H20A CONECT C22 4 C20 C18 C17 H22 CONECT C18 4 C22 H18 H18A H18B CONECT C17 4 C22 H17 H17A H17B CONECT N23 2 N25 C12 CONECT C12 3 C15 N23 C10 CONECT C10 3 C12 C4 S33 CONECT C4 3 C10 C1 H4 CONECT S33 2 C10 C6 CONECT C6 3 S33 C1 H6 CONECT C1 3 C4 C6 H1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN26 1 N26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT HO32 1 O32 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 END HET 321 59 HETNAM 321 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl HETNAM 2 321 -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothi HETNAM 3 321 azin-7-yl}methanesulfonamide FORMUL 321 C22 H24 N4 O6 S3 RESIDUE 322 37 CONECT C10 3 C9 O2 O3 CONECT C8 3 N1 S1 S2 CONECT C9 4 C10 N1 H9 H9A CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C12 CONECT C6 4 C5 C7 H6 H6A CONECT C3 3 C4 O1 C14 CONECT C2 4 C1 O1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT C7 4 C6 S1 C11 H7 CONECT BR1 1 C12 CONECT BR2 1 C13 CONECT N1 3 C8 C9 C11 CONECT S1 2 C8 C7 CONECT O1 2 C3 C2 CONECT C11 3 C7 N1 O4 CONECT C12 3 C5 BR1 C13 CONECT C13 3 BR2 C12 C14 CONECT C14 3 C3 C13 O5 CONECT O2 1 C10 CONECT S2 1 C8 CONECT O3 2 C10 HO3 CONECT O4 1 C11 CONECT O5 2 C14 HO5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET 322 37 HETNAM 322 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2- HETNAM 2 322 thioxo-1,3-thiazolidin-3-yl]acetic acid FORMUL 322 C14 H13 Br2 N1 O5 S2 RESIDUE 323 53 CONECT C1 3 C18 C2 C5 CONECT O1 2 C3 C4 CONECT N1 3 C12 C16 C17 CONECT C10 3 C11 C2 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C11 C13 CONECT C13 3 C12 C3 H13 CONECT C14 4 N2 H114 H214 H314 CONECT C15 4 N2 H115 H215 H315 CONECT C16 4 N1 H116 H216 H316 CONECT C17 4 N1 H117 H217 H317 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT O2 1 C24 CONECT N2 3 C14 C15 C7 CONECT C2 3 C1 C10 C3 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C24 CONECT C24 3 O2 C23 O3 CONECT C25 3 C21 O4 H25 CONECT O3 1 C24 CONECT C3 3 O1 C13 C2 CONECT O4 1 C25 CONECT C4 3 O1 C5 C6 CONECT C5 3 C1 C4 C9 CONECT C6 3 C4 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C5 C8 H9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H314 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H315 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET 323 53 HETSYN 323 5-Carboxy-N,N'-tetramethyl rhodamine HETNAM 323 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benz HETNAM 2 323 oate FORMUL 323 C25 H22 N2 O4 RESIDUE 324 41 CONECT O24 1 S22 CONECT S22 4 O24 O23 C25 N21 CONECT O23 1 S22 CONECT C25 4 S22 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT N21 3 S22 C17 HN21 CONECT C17 3 N21 C18 C16 CONECT C18 3 C17 F20 C13 CONECT F20 1 C18 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 F19 C13 CONECT F19 1 C14 CONECT C13 3 C18 C14 C11 CONECT C11 3 C13 O12 C9 CONECT O12 1 C11 CONECT C9 3 C11 C8 C2 CONECT C8 3 C9 N7 H8 CONECT C2 3 C9 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 N7 N4 CONECT N7 3 C8 C3 H14 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 CL10 CONECT CL10 1 C6 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN21 1 N21 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H14 1 N7 END HET 324 41 HETNAM 324 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl] HETNAM 2 324 -2,4-difluorophenyl}propane-1-sulfonamide FORMUL 324 C17 H14 Cl1 F2 N3 O3 S1 RESIDUE 325 47 CONECT O30 1 C16 CONECT C16 3 O30 C17 C13 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 F28 C21 CONECT F28 1 C22 CONECT C21 3 C22 N23 C20 CONECT N23 3 C21 S24 HN23 CONECT S24 4 N23 C26 O27 O25 CONECT C26 4 S24 C31 H26 H26A CONECT C31 4 C26 H31 H31A H31B CONECT O27 1 S24 CONECT O25 1 S24 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 F29 CONECT F29 1 C18 CONECT C13 3 C16 C11 C14 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C10 3 C11 N15 N9 CONECT N15 3 C10 C14 H16 CONECT C14 3 C13 N15 H14 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 H8 CONECT C7 3 C12 C8 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H16 1 N15 END HET 325 47 HETSYN 325 PLX3203 HETNAM 325 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyr HETNAM 2 325 idin-3-yl)carbonyl]phenyl}ethanesulfonamide FORMUL 325 C21 H16 F2 N4 O3 S1 RESIDUE 326 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 C17 CONECT S7 4 C2 O8 O9 O10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT O10 2 S7 H10 CONECT N11 3 C5 N12 C15 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 C15 N20 CONECT C15 3 N11 C14 O17 CONECT C17 4 C6 H171 H172 H173 CONECT O17 2 C15 H17 CONECT N19 2 N20 C25 CONECT N20 2 C14 N19 CONECT C21 4 C13 H211 H212 H213 CONECT O22 2 C23 H22 CONECT C23 3 O22 C24 O26 CONECT C24 3 C23 C25 C27 CONECT C25 3 N19 C24 C30 CONECT O26 1 C23 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 S31 CONECT C30 3 C25 C29 H30 CONECT S31 4 C29 O32 O33 O34 CONECT O32 1 S31 CONECT O33 1 S31 CONECT O34 2 S31 H34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 O10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 O22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H34 1 O34 END HET 326 49 HETSYN 326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PY HETSYN 2 326 RAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID HETNAM 326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1 HETNAM 2 326 H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID FORMUL 326 C18 H16 N4 O9 S2 RESIDUE 327 28 CONECT C1 4 C7 C8 N1 H1 CONECT C2 3 N1 N2 C4 CONECT C3 3 C4 C6 O1 CONECT C7 4 C1 O1 H7 H7A CONECT C8 4 C1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT N1 3 C1 C2 HN1 CONECT N2 2 C2 HN2 CONECT C4 3 C2 C3 S1 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 H5 CONECT C6 3 C3 C5 H6 CONECT O1 2 C3 C7 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET 327 28 HETNAM 327 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin- HETNAM 2 327 5(2H)-imine FORMUL 327 C10 H14 N2 O1 S1 RESIDUE 328 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C7 2 C3 N25 CONECT C9 4 O18 H9 H9A H9B CONECT C10 4 C15 N11 H10 H10A CONECT C12 4 C13 N11 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 N17 H14 CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 C6 N11 O8 CONECT C19 3 C20 C24 O18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT C24 3 C19 C23 H24 CONECT N25 1 C7 CONECT C6 3 C1 C16 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N17 3 C14 C23 HN17 CONECT N11 3 C10 C12 C16 CONECT O8 1 C16 CONECT O18 2 C9 C19 CONECT C23 3 C24 N17 N22 CONECT N22 2 C21 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN17 1 N17 END HET 328 45 HETNAM 328 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carb HETNAM 2 328 onyl)benzonitrile FORMUL 328 C19 H20 N4 O2 RESIDUE 329 22 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 O1 C6 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 C8 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N1 2 C5 C8 CONECT C5 3 N1 N2 C6 CONECT N2 3 C5 HN2 HN2A CONECT C6 3 C2 C5 S1 CONECT S1 2 C6 C7 CONECT C7 3 C1 S1 H7 CONECT C8 4 C3 N1 H8 H8A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET 329 22 HETNAM 329 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-a HETNAM 2 329 mine FORMUL 329 C8 H10 N2 O1 S1 RESIDUE 32A 36 CONECT C1 3 C2 C5 O1 CONECT C2 3 C1 N1 O2 CONECT C3 3 N2 N3 S1 CONECT C4 3 C6 C8 O1 CONECT C5 3 C1 C8 H5 CONECT C6 2 C4 C7 CONECT C7 2 C6 C9 CONECT N1 3 C2 N2 HN1 CONECT N2 3 C3 N1 HN2 CONECT N3 3 C3 C10 HN3 CONECT C9 4 C7 C11 H9 H9A CONECT C8 3 C4 C5 H8 CONECT O2 1 C2 CONECT C10 4 N3 H10 H10A H10B CONECT S1 1 C3 CONECT O1 2 C1 C4 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET 32A 36 HETNAM 32A 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazi HETNAM 2 32A necarbothioamide FORMUL 32A C13 H17 N3 O2 S1 RESIDUE 32D 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 F7 CONECT C6 3 C1 C5 H6 CONECT F7 1 C5 CONECT C8 3 C4 N9 N34 CONECT N9 2 C8 C10 CONECT C10 4 C3 N9 C11 C24 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT C24 3 C10 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 H30 CONECT F31 1 C30 CONECT F32 1 C30 CONECT N34 3 C8 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H30 1 C30 END HET 32D 48 HETNAM 32D (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-p HETNAM 2 32D yrimidin-5-ylphenyl)-1H-isoindol-3-amine FORMUL 32D C24 H16 F3 N5 RESIDUE 32F 34 CONECT O22 2 C20 H22 CONECT C20 3 O22 O21 C18 CONECT O21 1 C20 CONECT C18 4 C20 O2 H181 H182 CONECT C8 3 N11 N9 C5 CONECT N11 3 C8 C10 H11 CONECT C10 3 N11 O19 C12 CONECT O19 1 C10 CONECT C12 3 C10 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N9 CONECT N9 2 C8 C13 CONECT C3 3 C2 C5 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C4 O2 CONECT C4 3 C1 C6 H4 CONECT O2 2 C18 C1 CONECT C5 3 C8 C3 C6 CONECT C6 3 C4 C5 H6 CONECT H22 1 O22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 END HET 32F 34 HETNAM 32F 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethano HETNAM 2 32F ic acid FORMUL 32F C16 H12 N2 O4 RESIDUE 32G 63 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAN CONECT OAB 1 CAX CONECT CAE 3 CAY NBD HAE CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CAF CAK HAG HAGA CONECT CAH 4 CAF CAL HAH HAHA CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAK 4 CAG CAY HAK HAKA CONECT CAL 4 CAH CBC HAL HALA CONECT CAM 4 CAI NBD HAM HAMA CONECT CAN 4 N9 CAJ HAN HANA CONECT CAO 4 SAW CBF HAO HAOA CONECT NAS 2 NAT CAY CONECT NAT 2 NAS NBD CONECT NAU 3 CAX CBF HNAU CONECT NAV 3 CAX CBG HNAV CONECT SAW 2 CAO CBC CONECT CAX 3 OAB NAU NAV CONECT CAY 3 CAE CAK NAS CONECT CBC 4 CAL SAW CBG HBC CONECT NBD 3 CAE CAM NAT CONECT CBF 4 CAO NAU CBG HBF CONECT CBG 4 NAV CBC CBF HBG CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBG 1 CBG END HET 32G 63 HETNAM 32G (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1 HETNAM 2 32G H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d] HETNAM 3 32G imidazol-2(3H)-one FORMUL 32G C21 H30 N10 O1 S1 RESIDUE 32P 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT S1 4 O1 O2 O3 C7 CONECT O1 2 S1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C7 4 C5 S1 H71 H72 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT O4 2 C10 C15 CONECT C14 3 C12 N2 O6 CONECT C15 4 O4 C16 H151 H152 CONECT C16 3 C15 N1 O5 CONECT N1 3 C16 C22 HN1 CONECT O5 1 C16 CONECT N2 3 C14 C17 HN2 CONECT O6 1 C14 CONECT C17 4 N2 C18 C25 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C20 C23 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N1 C21 H221 H222 CONECT N3 3 C23 HN31 HN32 CONECT C23 4 C19 N3 H231 H232 CONECT C24 3 C25 C29 H24 CONECT C25 3 C17 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 F1 CONECT C29 3 C24 C28 H29 CONECT F1 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 32P 74 HETNAM 32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUO HETNAM 2 32P ROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFO HETNAM 3 32P NATE FORMUL 32P C29 H34 F1 N3 O6 S1 RESIDUE 32S 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 SEL CONECT CE2 3 CD2 NE1 CZ2 CONECT SEL 2 CD2 CZ3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CZ3 HZ2 CONECT CZ3 3 SEL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 32S 24 HETNAM 32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONI HETNAM 2 32S C ACID FORMUL 32S C9 H10 N2 O2 Se1 RESIDUE 32T 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 SUL CONECT CE2 3 CD2 NE1 CZ2 CONECT SUL 2 CD2 CZ3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CZ3 HZ2 CONECT CZ3 3 SUL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 32T 24 HETNAM 32T (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC HETNAM 2 32T ACID FORMUL 32T C9 H10 N2 O2 S1 RESIDUE 32U 57 CONECT N13 3 C5 H113 H213 CONECT C5 4 N13 C14 C33 H5 CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT C33 4 C5 C6 H133 H233 CONECT C6 3 C33 C8 C12 CONECT C8 3 C6 C9 H8 CONECT C12 3 C6 C11 H12A CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H13 H23 CONECT C4 4 N1 C3 H14 H24 CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H124 H224 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N46 N47 CONECT N46 3 C21 H146 H246 CONECT N47 3 C21 H147 H247 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H113 1 N13 CONECT H213 1 N13 CONECT H5 1 C5 CONECT H133 1 C33 CONECT H233 1 C33 CONECT H8 1 C8 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT HN23 1 N23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H146 1 N46 CONECT H147 1 N47 CONECT H247 1 N47 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H246 1 N46 END HET 32U 57 HETNAM 32U D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prol HETNAM 2 32U inamide FORMUL 32U C22 H28 N5 O2 1+ RESIDUE 32W 51 CONECT O1 1 C3 CONECT C3 3 O1 N C4 CONECT N 3 C3 C2 H CONECT C2 4 N C1 H21C H22C CONECT C1 4 C2 O H11C H12C CONECT O 2 C1 C CONECT C 4 O HC1 HC2 HC3 CONECT C4 3 C3 C22 C5 CONECT C22 3 C4 C21 H22 CONECT C21 3 C22 C7 H21 CONECT C7 3 C21 C6 N1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N1 3 C7 C8 H1 CONECT C8 3 N1 N3 N2 CONECT N3 2 C8 C15 CONECT C15 3 N3 C10 C14 CONECT C10 3 C15 C9 C11 CONECT C9 3 C10 N2 H9 CONECT N2 2 C8 C9 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C16 3 C12 C20 C17 CONECT C20 3 C16 C19 H20 CONECT C19 3 C20 N4 H19 CONECT N4 2 C19 C18 CONECT C18 3 N4 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H 1 N CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H22 1 C22 CONECT H5 1 C5 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H18 1 C18 END HET 32W 51 HETNAM 32W N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)am HETNAM 2 32W ino]benzamide FORMUL 32W C23 H21 N5 O2 RESIDUE 330 51 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 O1 N1 CONECT C6 3 C3 N1 O2 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 O5 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C4 C14 C15 CONECT C14 3 C1 C13 N2 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 C18 N2 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 O3 CONECT C20 3 C18 C19 H20 CONECT C21 4 C22 N2 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O4 H231 H232 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT O2 1 C6 CONECT O3 2 C19 HO3 CONECT O5 2 C8 C24 CONECT C24 4 O5 H241 H242 H243 CONECT N2 3 C14 C16 C21 CONECT O4 2 C23 HO4 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO4 1 O4 END HET 330 51 HETNAM 330 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROL HETNAM 2 330 O[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE FORMUL 330 C24 H20 N2 O5 RESIDUE 331 71 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 H36 CONECT C3 3 C1 C6 F7 CONECT C4 3 C1 C8 H37 CONECT C5 3 N2 N9 O10 CONECT C6 3 C3 C11 H38 CONECT F7 1 C3 CONECT C8 3 C4 C11 H39 CONECT N9 3 C5 C12 C13 CONECT O10 1 C5 CONECT C11 3 C6 C8 F14 CONECT C12 4 N9 C15 H40 H41 CONECT C13 4 N9 C16 H42 H43 CONECT F14 1 C11 CONECT C15 4 C12 C17 H44 H45 CONECT C16 4 C13 C18 H46 H47 CONECT C17 3 C15 C19 C20 CONECT C18 4 C16 C21 H48 H49 CONECT C19 3 C17 C22 H50 CONECT C20 3 C17 C23 H51 CONECT C21 4 C18 C24 H52 H53 CONECT C22 3 C19 C25 H54 CONECT C23 3 C20 C25 H55 CONECT C24 4 C21 C26 H56 H57 CONECT C25 3 C22 C23 O27 CONECT C26 4 C24 C28 H58 H59 CONECT O27 2 C25 C29 CONECT C28 4 C26 H60 H61 H62 CONECT C29 4 O27 C30 C31 C32 CONECT C30 3 C29 O33 O34 CONECT C31 4 C29 C35 H63 H64 CONECT C32 4 C29 H65 H66 H67 CONECT O33 2 C30 H33 CONECT O34 1 C30 CONECT C35 4 C31 H69 H70 H71 CONECT H36 1 N2 CONECT H37 1 C4 CONECT H38 1 C6 CONECT H39 1 C8 CONECT H40 1 C12 CONECT H41 1 C12 CONECT H42 1 C13 CONECT H43 1 C13 CONECT H44 1 C15 CONECT H45 1 C15 CONECT H46 1 C16 CONECT H47 1 C16 CONECT H48 1 C18 CONECT H49 1 C18 CONECT H50 1 C19 CONECT H51 1 C20 CONECT H52 1 C21 CONECT H53 1 C21 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C24 CONECT H57 1 C24 CONECT H58 1 C26 CONECT H59 1 C26 CONECT H60 1 C28 CONECT H61 1 C28 CONECT H62 1 C28 CONECT H63 1 C31 CONECT H64 1 C31 CONECT H65 1 C32 CONECT H66 1 C32 CONECT H67 1 C32 CONECT H33 1 O33 CONECT H69 1 C35 CONECT H70 1 C35 CONECT H71 1 C35 END HET 331 71 HETSYN 331 GW2331 HETNAM 331 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETH HETNAM 2 331 YL]PHENOXY)-2-METHYLBUTYRIC ACID FORMUL 331 C27 H36 F2 N2 O4 RESIDUE 332 42 CONECT C9 4 O10 C11 H9 H9A CONECT O10 2 C9 C3 CONECT C3 3 O10 C4 C2 CONECT C4 3 C3 C6 S5 CONECT C6 3 C4 N23 N7 CONECT N23 3 C6 HN23 HN2A CONECT N7 2 C6 C11 CONECT C8 4 C11 O12 H8 H8A CONECT C11 4 C9 N7 C8 H11 CONECT O12 2 C8 C13 CONECT C13 3 O12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C22 C15 CONECT C22 4 C16 C21 H22 H22A CONECT C21 4 C22 N20 H21 H21A CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C15 H19 H19A CONECT C15 3 C16 C19 C14 CONECT C14 3 C13 C15 H14 CONECT S5 2 C4 C1 CONECT C1 3 S5 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 END HET 332 42 HETNAM 332 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]- HETNAM 2 332 2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine FORMUL 332 C17 H19 N3 O2 S1 RESIDUE 333 42 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 O28 CONECT O28 2 C31 C23 CONECT C23 3 O28 N22 C24 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C21 CONECT C21 3 N22 N26 O17 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 333 42 HETNAM 333 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN HETNAM 2 333 OXY]PYRIMIDINE FORMUL 333 C20 H14 N4 O4 RESIDUE 334 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' H32' H33' H34' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H32' 1 CV' CONECT H33' 1 CV' CONECT H34' 1 CV' CONECT HC4' 1 C4' END HET 334 34 HETSYN 334 CRA_9334 HETNAM 334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROM HETNAM 2 334 O-4-METHYLBENZENOLATE FORMUL 334 C15 H13 Br1 N4 O1 RESIDUE 335 69 CONECT C32 4 C33 C1 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 2 P40 H42 CONECT O43 1 P40 CONECT C1 4 C32 C12 C51 N61 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C1A C1B CONECT C1A 3 C13 C2A H1A CONECT C1B 3 C13 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B C17 CONECT C17 4 C16 F18 F19 P20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT P20 4 C17 O21 O22 O23 CONECT O21 2 P20 H21 CONECT O22 2 P20 H22 CONECT O23 1 P20 CONECT C51 3 C1 C6A C6B CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C53 C54 H55 CONECT C53 3 C6A C55 H53 CONECT C54 3 C6B C55 H54 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B xxCONECT H41 1 O41 xxCONECT H42 1 O42 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B xxCONECT H21 1 O21 xxCONECT H22 1 O22 CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H55 1 C55 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B END HET 335 69 HETNAM 335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSP HETNAM 2 335 HONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)MET HETNAM 3 335 HYLPHOSPHONIC ACID FORMUL 335 C29 H25 F4 N3 O6 P2 RESIDUE 336 67 CONECT C1 4 N12 C13 H11 H12 CONECT C4 4 C6 C13 C33 H4 CONECT C6 4 C4 C9 H61 H62 CONECT C9 4 C6 N12 H91 H92 CONECT N12 3 C1 C9 C65 CONECT C13 4 C1 C4 H131 H132 CONECT CL16 1 C19 CONECT C17 3 C29 C41 H17 CONECT C19 3CL16 C20 C35 CONECT C20 3 C19 C42 H20 CONECT C22 4 C25 C42 H221 H222 CONECT C25 4 C22 C41 H251 H252 CONECT C28 3 C35 BR38 C40 CONECT C29 3 C17 C30 BR37 CONECT C30 3 C29 N32 H30 CONECT N32 2 C30 C39 CONECT C33 4 C4 C39 C40 H33 CONECT C35 3 C19 C28 H35 CONECT BR37 1 C29 CONECT BR38 1 C28 CONECT C39 3 N32 C33 C41 CONECT C40 3 C28 C33 C42 CONECT C41 3 C17 C25 C39 CONECT C42 3 C20 C22 C40 CONECT C43 4 C46 C49 H431 H432 CONECT C46 4 C43 N54 H461 H462 CONECT C49 4 C43 C51 C61 H49 CONECT C51 4 C49 C58 H511 H512 CONECT N54 3 C46 C55 C58 CONECT C55 3 N54 N56 O57 CONECT N56 3 C55 H561 H562 CONECT O57 1 C55 CONECT C58 4 C51 N54 H581 H582 CONECT C61 4 C49 C65 H611 H612 CONECT O64 1 C65 CONECT C65 3 N12 C61 O64 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H561 1 N56 CONECT H562 1 N56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 END HET 336 67 HETSYN 336 SCH66336 HETNAM 336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5, HETNAM 2 336 6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOE HETNAM 3 336 THYL}PIPERIDINE-1-CARBOXAMIDE FORMUL 336 C27 H31 Br2 Cl1 N4 O2 RESIDUE 337 76 CONECT N1 3 C2 C14 HN1 CONECT C4 3 C7 C10 C3 CONECT C5 3 C6 C2 O8 CONECT C6 3 C5 C7 N16 CONECT C7 3 C4 C6 H7 CONECT C8 3 C15 C1 H8 CONECT C10 4 C4 C13 C11 C12 CONECT C13 4 C10 H13 H13A H13B CONECT C15 3 C8 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 S17 H20 H20A H20B CONECT C22 3 C23 C25 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C14 C25 C47 CONECT C1 3 C8 C18 C76 CONECT C2 3 N1 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C9 4 O8 H9 H9A H9B CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C10 H12 H12A H12B CONECT C14 3 N1 C26 O15 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C1 H18 CONECT C23 3 C22 C24 C48 CONECT C25 3 C22 C26 H25 CONECT O8 2 C5 C9 CONECT O15 1 C14 CONECT N16 3 C6 S17 HN16 CONECT S17 4 C20 N16 O18 O19 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C47 3 C26 C48 H47 CONECT C48 3 C23 C47 N49 CONECT N49 3 C48 C50 N51 CONECT C50 3 N49 C53 H50 CONECT N51 2 N49 N52 CONECT N52 2 N51 C53 CONECT C53 3 C50 N52 C61 CONECT C61 3 C53 O62 N75 CONECT O62 1 C61 CONECT N75 3 C61 C76 HN75 CONECT C76 4 C1 N75 H76 H76A CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H47 1 C47 CONECT H50 1 C50 CONECT HN75 1 N75 CONECT H76 1 C76 CONECT H76A 1 C76 END HET 337 76 HETNAM 337 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfon HETNAM 2 337 yl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-tri HETNAM 3 337 azole-4-carboxamide FORMUL 337 C30 H34 N6 O5 S1 RESIDUE 338 32 CONECT C1 3 C2 C6 O30 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 C11 CONECT C11 3 O10 N12 C13 CONECT N12 2 C4 C11 CONECT C13 3 C11 C15 C19 CONECT C15 3 C13 C16 C23 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C23 3 C15 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 O31 CONECT O30 2 C1 H30 CONECT O31 2 C26 H31 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 O30 CONECT H31 1 O31 END HET 338 32 HETNAM 338 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL FORMUL 338 C17 H11 N1 O3 RESIDUE 339 91 CONECT CX 3 CY CZ OX CONECT CY 4 CX N1 C2 HY CONECT CZ 3 CX N9 S12 CONECT OX 1 CX CONECT N1 3 CY C15 HN1 CONECT C2 4 CY C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 N7 N8 H6 CONECT N7 3 C6 HN71 HN72 CONECT N8 3 C6 HN81 HN82 CONECT N9 2 CZ C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 S12 H11 CONECT S12 2 CZ C11 CONECT N13 3 C14 C22 H13 CONECT C14 4 N13 C15 C17 H14 CONECT C15 3 N1 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT N20 3 C21 C31 H20 CONECT C21 4 N20 C22 C24 H21 CONECT C22 3 N13 C21 O23 CONECT O23 1 C22 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 N29 O30 CONECT N29 3 C28 H291 H292 CONECT O30 1 C28 CONECT C31 3 N20 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C42 H34 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 BR41 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT BR41 1 C38 CONECT C42 4 C34 H421 H422 H423 CONECT HY 1 CY CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 339 91 HETNAM 339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-( HETNAM 2 339 (S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO) HETNAM 3 339 -3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE FORMUL 339 C29 H45 Br1 N10 O5 S1 RESIDUE 33A 44 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 C9 C13 CONECT CL1 1 C2 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 N12 HN10 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C18 HN16 CONECT C18 3 N16 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 33A 44 HETNAM 33A N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRR HETNAM 2 33A OLE-2-CARBOXAMIDE FORMUL 33A C21 H17 Cl1 N4 O1 RESIDUE 33B 46 CONECT C1 4 C2 CL1 H1 H1A CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C6 3 C4 S6 C8 CONECT S6 4 C6 O61 O62 O63 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 N10 CONECT N10 2 C9 N11 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 S17 CONECT C17 3 C15 C16 N18 CONECT S17 4 C16 O71 O72 O73 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 O19 C20 CONECT O19 1 C19 CONECT C20 4 C19 CL2 H20 H20A CONECT O61 1 S6 CONECT O62 2 S6 HO62 CONECT O63 1 S6 CONECT O71 1 S17 CONECT O72 2 S17 HO72 CONECT O73 1 S17 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT CL1 1 C1 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT CL2 1 C20 CONECT H20 1 C20 CONECT H1A 1 C1 CONECT H20A 1 C20 CONECT HO62 1 O62 CONECT HO72 1 O72 END HET 33B 46 HETNAM 33B 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]ben HETNAM 2 33B zenesulfonic acid} FORMUL 33B C16 H14 Cl2 N4 O8 S2 RESIDUE 33D 21 CONECT C1 4 O1 C2 HC1 HC2 CONECT O1 2 C1 H1 CONECT C3 4 C5 C4 C2 C6 CONECT C5 4 C3 H51 H52 H53 CONECT C4 4 C3 H41 H42 H43 CONECT C2 4 C1 C3 HC3 HC4 CONECT C6 4 C3 H61 H62 H63 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT H1 1 O1 CONECT HC3 1 C2 CONECT HC4 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 33D 21 HETNAM 33D 3,3-DIMETHYLBUTAN-1-OL FORMUL 33D C6 H14 O1 RESIDUE 33F 78 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C7 C13 H5 CONECT C6 3 C8 C13 H6 CONECT C7 3 C5 C14 H7 CONECT C8 3 C6 C14 H8 CONECT C9 3 C10 C15 H9 CONECT C10 3 C9 C16 H10 CONECT C11 3 C1 C2 C25 CONECT C12 3 C3 C4 O40 CONECT C13 3 C5 C6 O41 CONECT C14 3 C7 C8 S48 CONECT C15 3 C9 C17 N30 CONECT C16 3 C10 N31 N32 CONECT C17 3 C15 N34 O36 CONECT C18 3 C22 N35 O37 CONECT C19 4 C20 N32 H19 H19A CONECT C20 4 C19 N33 H20 H20A CONECT C21 4 C22 N32 H21 H21A CONECT C22 4 C18 C21 N33 H22 CONECT C23 4 C26 H23 H23A H23B CONECT C24 4 C27 H24 H24A H24B CONECT C25 4 C11 N35 H25 H25A CONECT C26 4 C23 C27 H26 H26A CONECT C27 4 C24 C26 N34 H27 CONECT C28 4 O40 F42 F43 F44 CONECT C29 4 O41 F45 F46 F47 CONECT N30 2 C15 N31 CONECT N31 2 C16 N30 CONECT N32 3 C16 C19 C21 CONECT N33 3 C20 C22 S48 CONECT N34 3 C17 C27 HN34 CONECT N35 3 C18 C25 HN35 CONECT O36 1 C17 CONECT O37 1 C18 CONECT O38 1 S48 CONECT O39 1 S48 CONECT O40 2 C12 C28 CONECT O41 2 C13 C29 CONECT F42 1 C28 CONECT F43 1 C28 CONECT F44 1 C28 CONECT F45 1 C29 CONECT F46 1 C29 CONECT F47 1 C29 CONECT S48 4 C14 N33 O38 O39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT HN34 1 N34 CONECT HN35 1 N35 END HET 33F 78 HETNAM 33F N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)ben HETNAM 2 33F zyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl} HETNAM 3 33F piperazin-1-yl]pyridazine-3-carboxamide FORMUL 33F C29 H30 F6 N6 O6 S1 RESIDUE 33N 44 CONECT C4 4 C9 C1 H4 H4A CONECT C5 3 C10 C2 H5 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C12 H7 CONECT C8 3 C13 C3 H8 CONECT C10 3 C5 C15 H10 CONECT C13 3 C8 C16 H13 CONECT C15 3 C10 C11 H15 CONECT C17 3 O19 C18 N14 CONECT C20 3 C22 C18 H20 CONECT C21 3 C18 N23 H21 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 N23 H24 CONECT O19 1 C17 CONECT C18 3 C17 C20 C21 CONECT N23 2 C21 C24 CONECT N14 3 C17 C9 HN14 CONECT C9 4 C4 N14 H9 H9A CONECT C1 4 C4 C3 C2 H1 CONECT C3 3 C7 C8 C1 CONECT C16 3 C13 C12 H16 CONECT C12 3 C7 C16 H12 CONECT C2 3 C5 C6 C1 CONECT C11 3 C6 C15 H11 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN14 1 N14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H11 1 C11 END HET 33N 44 HETSYN 33N N-(3,3-Diphenyl-propyl)-nicotinamide HETNAM 33N N-(3,3-diphenylpropyl)pyridine-3-carboxamide FORMUL 33N C21 H20 N2 O1 RESIDUE 33P 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N7 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4A H5A1 H5A2 CONECT O4A 2 C5A PA CONECT PA 4 O4A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT PB 4 O1B O2B O3B O4B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT N7 3 C4A C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O4B C10 H9 CONECT O4B 2 PB C9 CONECT C10 4 C9 H101 H102 H103 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOA2 1 O2A xxCONECT HOA3 1 O3A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 33P 44 HETNAM 33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 33P YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID FORMUL 33P C11 H20 N2 O9 P2 RESIDUE 33T 49 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N1 H3 H3A CONECT N1 3 C3 C4 C13 CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C2 C5 S1 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 CL1 CONECT CL1 1 C11 CONECT C12 3 C9 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 HN3 HN3A CONECT C13 3 N1 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F4 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 4 C18 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT F4 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET 33T 49 HETNAM 33T 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl HETNAM 2 33T ]-2-methylpiperazin-1-yl}sulfonyl)benzamide FORMUL 33T C19 H18 Cl1 F4 N3 O3 S1 RESIDUE 33U 66 CONECT C37 3 C26 C7 H37 CONECT C26 3 C37 C25 H26 CONECT C25 3 C26 C34 H25 CONECT C34 3 C25 C23 H34 CONECT C23 3 C34 C7 H23 CONECT C7 3 C37 C23 C8 CONECT C8 4 C7 C9 C1 H8 CONECT C9 4 C8 C10 N2 H9 CONECT C10 3 C9 O32 N1 CONECT O32 1 C10 CONECT N2 3 C9 HN2 HN2A CONECT C1 3 C8 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT N1 3 C10 C14 C11 CONECT C14 4 N1 C15 C13 H14 CONECT C15 3 C14 O22 N23 CONECT O22 1 C15 CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 N1 C12 H11 H11A CONECT N23 3 C15 C16 HN23 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C24 H21 CONECT C24 3 C21 C27 C19 CONECT C27 3 C24 N35 N34 CONECT N35 2 C27 HN35 CONECT N34 3 C27 HN34 HN3A CONECT C19 3 C24 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H37 1 C37 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H23 1 C23 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN35 1 N35 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H19 1 C19 CONECT H18 1 C18 END HET 33U 66 HETNAM 33U beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L- HETNAM 2 33U prolinamide FORMUL 33U C28 H31 N5 O2 RESIDUE 33Y 56 CONECT F32 1 C24 CONECT C24 3 F32 C23 C25 CONECT C23 3 C24 F26 C22 CONECT F26 1 C23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C18 CONECT C18 3 C20 O19 N12 CONECT O19 1 C18 CONECT N12 3 C18 C13 C11 CONECT C13 4 N12 C14 H113 H213 CONECT C14 4 C13 C27 C28 C9 CONECT C27 4 C14 H127 H227 H327 CONECT C28 4 C14 H128 H228 H328 CONECT C9 3 C14 C5 C8 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C11 3 N12 C10 H11 CONECT C10 3 C11 C15 C8 CONECT C15 3 C10 O17 O16 CONECT O17 2 C15 C29 CONECT C29 4 O17 C31 C30 H29 CONECT C31 4 C29 H131 H231 H331 CONECT C30 4 C29 H130 H230 H330 CONECT O16 1 C15 CONECT C8 3 C9 C10 N7 CONECT N7 3 C8 C4 HN7 CONECT C4 3 C5 N7 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H328 1 C28 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H29 1 C29 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H331 1 C31 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H330 1 C30 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 END HET 33Y 56 HETNAM 33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dime HETNAM 2 33Y thyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxyla HETNAM 3 33Y te FORMUL 33Y C25 H24 F2 N2 O3 RESIDUE 33Z 82 CONECT C49 3 C50 C48 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C48 H53 CONECT C48 3 C49 C53 C47 CONECT C47 4 C48 O46 H471 H472 CONECT O46 2 C47 C44 CONECT C44 3 O46 O45 N43 CONECT O45 1 C44 CONECT N43 3 C44 C34 HN43 CONECT C34 4 N43 C35 C32 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C36 C40 H39 CONECT C32 3 C34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C23 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C23 4 P24 C1 H231 H232 CONECT C1 4 C23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 2 C2 HO14 CONECT O13 1 C2 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN43 1 N43 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO26 1 O26 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H1 1 C1 CONECT HO14 1 O14 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 33Z 82 HETNAM 33Z (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1 HETNAM 2 33Z R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2- HETNAM 3 33Z METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID FORMUL 33Z C31 H38 N5 O7 P1 RESIDUE 340 40 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 O44 CONECT N7 3 C3 C8 C12 CONECT C8 3 N7 C9 C37 CONECT C9 3 C4 C8 C19 CONECT O10 1 C5 CONECT O11 1 C2 CONECT C12 4 N7 H121 H122 H123 CONECT C19 4 C9 O20 H191 H192 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C24 C28 H291 CONECT C37 4 C8 H371 H372 H373 CONECT O44 2 C6 C45 CONECT C45 4 O44 H451 H452 H453 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 340 40 HETNAM 340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DION HETNAM 2 340 E FORMUL 340 C18 H17 N1 O4 RESIDUE 341 16 CONECT C3 3 C4 C2 F7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 F8 CONECT C2 3 C3 C1 H2 CONECT F8 1 C1 CONECT C9 4 C5 O10 H9 H9A CONECT O10 2 C9 HO10 CONECT F7 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO10 1 O10 END HET 341 16 HETNAM 341 (3,5-difluorophenyl)methanol FORMUL 341 C7 H6 F2 O1 RESIDUE 342 51 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 C27 CONECT C27 4 C31 N23 H271 H272 CONECT N23 3 C27 C22 C24 CONECT C22 4 N23 C21 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C21 H261 H262 CONECT C21 4 C22 C26 O17 H21 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H21 1 C21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 342 51 HETNAM 342 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1 HETNAM 2 342 -YL)PHENOXY]PIPERIDINE FORMUL 342 C22 H23 N3 O3 RESIDUE 343 81 CONECT C49 3 C50 C48 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C48 H53 CONECT C48 3 C49 C53 C47 CONECT C47 4 C48 O46 H471 H472 CONECT O46 2 C47 C44 CONECT C44 3 O46 O45 N43 CONECT O45 1 C44 CONECT N43 3 C44 C34 HN43 CONECT C34 4 N43 C35 C32 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 O42 C40 CONECT O42 2 C41 HO42 CONECT C40 3 C41 C39 H40 CONECT C39 3 C36 C40 H39 CONECT C32 3 C34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 O23 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN43 1 N43 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO42 1 O42 CONECT H40 1 C40 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO26 1 O26 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 343 81 HETNAM 343 (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1 HETNAM 2 343 -({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPRO HETNAM 3 343 PYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID FORMUL 343 C30 H36 N5 O9 P1 RESIDUE 344 22 CONECT N4 2 C9 C6 CONECT C9 3 N4 N5 H9 CONECT N5 3 C9 C1 HN5 CONECT C1 3 N5 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 END HET 344 22 HETNAM 344 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL 344 C9 H7 N5 O1 RESIDUE 345 48 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O11 2 C1 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S22 4 C15 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 C30 C39 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT C39 4 C25 C40 H391 H392 CONECT C40 3 C39 N43 O44 CONECT N43 3 C40 O45 HN CONECT O44 1 C40 CONECT O45 2 N43 HO CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN 1 N43 CONECT HO 1 O45 END HET 345 48 HETNAM 345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRA HETNAM 2 345 HYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE FORMUL 345 C19 H20 Cl1 N1 O6 S1 RESIDUE 346 54 CONECT F30 1 C12 CONECT C12 3 F30 C13 C11 CONECT C13 3 C12 O25 C8 CONECT O25 2 C13 C26 CONECT C26 4 O25 C27 C31 H26 CONECT C27 4 C26 C29 H272 H271 CONECT C29 4 C27 O28 H292 H291 CONECT O28 2 C29 C31 CONECT C31 4 C26 O28 H312 H311 CONECT C8 3 C13 C9 H8 CONECT C9 3 C8 O23 C10 CONECT O23 2 C9 C24 CONECT C24 4 O23 C30 H241 H242 CONECT C30 4 C24 H303 H302 H301 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C14 CONECT C14 4 C11 C15 N3 H14 CONECT C15 3 C14 O2 O1 CONECT O2 1 C15 CONECT O1 2 C15 H1 CONECT N3 3 C14 C1 H33 CONECT C1 3 N3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 H12 H11 CONECT N2 2 C7 H21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H26 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H1 1 O1 CONECT H33 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H21 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET 346 54 HETSYN 346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-F HETSYN 2 346 LUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACI HETSYN 3 346 D HETNAM 346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3- HETNAM 2 346 [(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID FORMUL 346 C21 H24 F1 N3 O5 RESIDUE 347 63 CONECT C1 4 C2 H11 H12 H13 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C5 HN1 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S1 4 C8 O1 O2 C11 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C11 4 S1 C12 H111 H112 CONECT C12 4 C11 C13 C16 C22 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C14 C15 C17 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT C17 3 N2 O3 O4 CONECT O3 1 C17 CONECT O4 2 C17 C18 CONECT C18 4 O4 C19 C20 C21 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C18 H211 H212 H213 CONECT C22 3 C12 O5 N3 CONECT O5 1 C22 CONECT N3 3 C22 O6 HN3 CONECT O6 2 N3 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN3 1 N3 CONECT HO6 1 O6 END HET 347 63 HETNAM 347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}M HETNAM 2 347 ETHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLA HETNAM 3 347 TE FORMUL 347 C22 H31 N3 O6 S1 RESIDUE 348 67 CONECT N1 3 C3 H1N1 H1N2 CONECT C3 3 N1 N2 C4 CONECT N2 2 C3 H2N CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 H281 H282 H283 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H411 H412 H413 CONECT C42 4 C18 H421 H422 H423 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2N 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 348 67 HETNAM 348 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)- HETNAM 2 348 3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARB HETNAM 3 348 OXIMIDAMIDE FORMUL 348 C27 H34 N4 O2 RESIDUE 349 58 CONECT O32 1 S30 CONECT S30 4 O32 O31 N33 C29 CONECT O31 1 S30 CONECT N33 3 S30 C34 C37 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 N33 C36 H37 H37A CONECT C29 3 S30 C28 C24 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 N22 H23 H23A CONECT N22 3 C23 C21 HN22 CONECT C21 3 N22 N20 C5 CONECT N20 2 C21 C8 CONECT C8 3 N20 N7 N9 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 H6 CONECT C5 3 C21 C6 C2 CONECT C2 4 C5 F4 F3 F1 CONECT F4 1 C2 CONECT F3 1 C2 CONECT F1 1 C2 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C18 3 C13 C19 C17 CONECT C19 3 C10 C18 H19 CONECT C17 3 C18 C15 H17 CONECT C15 3 N14 C17 O16 CONECT O16 1 C15 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN22 1 N22 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H17 1 C17 END HET 349 58 HETNAM 349 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(tri HETNAM 2 349 fluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol HETNAM 3 349 -2-one FORMUL 349 C24 H21 F3 N6 O3 S1 RESIDUE 34A 20 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 34A 20 HETNAM 34A 3,4-DIMETHYLANILINE FORMUL 34A C8 H11 N1 RESIDUE 34B 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 H2'2 CONECT N4' 3 C4 H4'1 H4'2 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C5' 4 C5 C1C H5'1 H5'2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 34B 42 HETNAM 34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE FORMUL 34B C8 H20 B10 N4 RESIDUE 34C 28 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 O1 CONECT C7 4 C3 C8 HC71 HC72 CONECT C8 3 C7 O2 O3 CONECT C9 4 C10 O1 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O1 2 C6 C9 CONECT O2 1 C8 CONECT O3 2 C8 HXT CONECT HC21 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HXT 1 O3 END HET 34C 28 HETNAM 34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID FORMUL 34C C11 H13 Cl1 O3 RESIDUE 34D 17 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C1 3 C2 C6 C CONECT C6 3 C5 C1 H6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HA CONECT O5 2 C5 H5 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O2 CONECT H5 1 O5 END HET 34D 17 HETNAM 34D 3,5-DIHYDROXYBENZOATE FORMUL 34D C7 H6 O4 RESIDUE 34F 31 CONECT C1 3 N1 O1 H1 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT CL1 1 C8 CONECT C2 4 N1 C3 H2 H2A CONECT O2 2 N1 HO2 CONECT CL2 1 C9 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C6 PA1 H4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 CL1 C7 C9 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 HP1 CONECT OP2 2 PA1 HP2 CONECT OP3 1 PA1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 xxCONECT HP1 1 OP1 xxCONECT HP2 1 OP2 END HET 34F 31 HETNAM 34F (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PRO HETNAM 2 34F PYL}PHOSPHONIC ACID FORMUL 34F C10 H12 Cl2 N1 O5 P1 RESIDUE 34H 23 CONECT O4 2 C2 H4 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT O3 2 C7 HO3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 O4 C3 C1 H2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 O4 CONECT H2 1 C2 END HET 34H 23 HETNAM 34H (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID FORMUL 34H C9 H10 O4 RESIDUE 34I 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 N10 O26 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 H17 CONECT C18 3 C17 C19 C25 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 N21 N24 CONECT N21 3 C20 N22 HN21 CONECT N22 2 N21 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C20 C23 CONECT C25 2 C18 N27 CONECT O26 1 C9 CONECT N27 1 C25 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT HN21 1 N21 END HET 34I 41 HETNAM 34I N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2 HETNAM 2 34I -oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide FORMUL 34I C18 H14 N6 O2 S1 RESIDUE 34M 48 CONECT S1 2 C2 C25 CONECT C2 4 S1 C5 H2 H2A CONECT C5 3 C2 N6 O9 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 C10 CONECT N8 2 C7 O9 CONECT O9 2 C5 N8 CONECT C10 3 C7 C11 C18 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 O20 CONECT C16 3 C15 C18 H16 CONECT C18 3 C10 C16 H18 CONECT O20 2 C15 C21 CONECT C21 4 O20 H21 H21A H21B CONECT C25 3 S1 N26 N29 CONECT N26 3 C25 C27 C34 CONECT C27 3 N26 N28 C30 CONECT N28 2 C27 N29 CONECT N29 2 C25 N28 CONECT C30 4 C27 H30 H30A H30B CONECT C34 3 N26 C35 C42 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C40 O44 CONECT C40 3 C39 C42 H40 CONECT C42 3 C34 C40 H42 CONECT O44 2 C39 C45 CONECT C45 4 O44 H45 H45A H45B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET 34M 48 HETNAM 34M 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4 HETNAM 2 34M H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole FORMUL 34M C20 H19 N5 O3 S1 RESIDUE 34N 52 CONECT C5 3 C6 C10 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C11 C9 CONECT C10 3 C5 C9 H10 CONECT C13 4 C12 N14 H13 H13A CONECT C15 3 C17 N14 O16 CONECT C17 3 C15 C22 C18 CONECT C20 3 C21 C23 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C26 3 C27 C25 H26 CONECT C28 3 F29 C27 C30 CONECT F29 1 C28 CONECT C27 3 C26 C28 H27 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C25 H31 CONECT C25 3 C26 C31 C11 CONECT C11 4 C8 C25 C12 H11 CONECT C9 3 C8 C10 H9 CONECT S2 4 C5 O3 O4 C1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C1 4 S2 H1 H1A H1B CONECT C12 4 C13 C11 H12 H12A CONECT N14 3 C13 C15 HN14 CONECT O16 1 C15 CONECT C23 2 C20 N24 CONECT N24 1 C23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H18 1 C18 END HET 34N 52 HETNAM 34N 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl HETNAM 2 34N )phenyl]propyl}benzamide FORMUL 34N C24 H21 F1 N2 O3 S1 RESIDUE 34O 38 CONECT C8 4 O7 O9 H8 H8A CONECT C10 3 C3 N14 O11 CONECT C6 3 C5 C1 O7 CONECT C5 3 C6 C4 O9 CONECT C4 3 C5 C3 H4 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C10 C4 C2 CONECT F25 1 C19 CONECT C19 3 F25 C20 C18 CONECT C20 3 C19 O23 C21 CONECT O23 2 C20 C24 CONECT C24 4 O23 H24 H24A H24B CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 C16 CONECT C16 4 C17 S15 H16 H16A CONECT S15 2 C16 C12 CONECT C12 3 S15 N13 O11 CONECT N13 2 C12 N14 CONECT N14 2 C10 N13 CONECT O11 2 C10 C12 CONECT O7 2 C8 C6 CONECT O9 2 C8 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 34O 38 HETNAM 34O 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)s HETNAM 2 34O ulfanyl]-1,3,4-oxadiazole FORMUL 34O C17 H13 F1 N2 O4 S1 RESIDUE 34P 64 CONECT C16 3 O17 C18 N15 CONECT O17 1 C16 CONECT C18 4 C16 C21 N19 H18 CONECT C21 4 C18 C22 H211 H212 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C30 H201 H202 CONECT C30 3 C20 O32 O31 CONECT O32 2 C30 HO32 CONECT O31 1 C30 CONECT N15 3 C16 C11 C14 CONECT C11 4 N15 C9 C12 H11 CONECT C9 3 C11 O10 N8 CONECT O10 1 C9 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N15 C13 H141 H142 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C9 C7 HN8 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO32 1 O32 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 END HET 34P 64 HETNAM 34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMIN HETNAM 2 34P O(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE FORMUL 34P C21 H32 N6 O4 S1 RESIDUE 34Q 46 CONECT N1 3 C10 C1 C9 CONECT N3 3 C3 HN3 HN3A CONECT C4 3 C2 O1 N2 CONECT C5 4 C6 N2 H5 H5A CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C8 N2 H7 H7A CONECT C8 4 C6 C7 H8 H8A CONECT C10 3 N1 C17 O2 CONECT C13 3 N5 C14 C12 CONECT C15 3 C14 C16 H15 CONECT C17 3 C10 C18 N4 CONECT O2 1 C10 CONECT C18 3 C17 N5 H18 CONECT N5 2 C13 C18 CONECT C14 3 C13 C15 N4 CONECT N4 2 C17 C14 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 H11 CONECT C1 4 N1 C2 H1 H1A CONECT C2 4 C4 C1 C3 H2 CONECT C3 4 N3 C2 C9 H3 CONECT C9 4 N1 C3 H9 H9A CONECT O1 1 C4 CONECT N2 3 C4 C5 C7 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 END HET 34Q 46 HETNAM 34Q (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylc HETNAM 2 34Q arbonyl)pyrrolidin-3-amine FORMUL 34Q C18 H21 N5 O2 RESIDUE 34R 67 CONECT O30 1 C16 CONECT C16 3 O30 C15 N17 CONECT C15 3 C16 C14 H1 CONECT C14 3 C15 C13 H2 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H3 H4 H5 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H6 H7 H8 CONECT C06 3 C07 C05 H9 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H10 H11 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H12 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H13 H14 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H15 H16 CONECT C31 3 C13 C05 H17 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C22 H18 CONECT C22 3 C19 C40 C21 CONECT C40 3 C22 C38 H19 CONECT C38 3 C40 C37 H20 CONECT C37 3 C38 C23 H21 CONECT C23 3 C37 C21 H22 CONECT C21 3 C22 C23 C20 CONECT C20 4 N17 C21 C24 H23 CONECT C24 3 C20 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C27 C29 H27 CONECT C29 3 C24 C28 H28 CONECT H1 1 C15 CONECT H2 1 C14 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C06 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C32 CONECT H13 1 N35 CONECT H14 1 N35 CONECT H15 1 N01 CONECT H16 1 N01 CONECT H17 1 C31 CONECT H18 1 C19 CONECT H19 1 C40 CONECT H20 1 C38 CONECT H21 1 C37 CONECT H22 1 C23 CONECT H23 1 C20 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C29 END HET 34R 67 HETSYN 34R (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 34R thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1 HETSYN 3 34R -one HETNAM 34R (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 34R hoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2- HETNAM 3 34R en-1-one FORMUL 34R C30 H28 N6 O3 RESIDUE 34S 67 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C22 H1 CONECT C22 3 C19 C40 C21 CONECT C40 3 C22 C38 H2 CONECT C38 3 C40 C37 H3 CONECT C37 3 C38 C23 H4 CONECT C23 3 C37 C21 H5 CONECT C21 3 C22 C23 C20 CONECT C20 4 N17 C21 C24 H6 CONECT C24 3 C20 C25 C29 CONECT C25 3 C24 C26 H7 CONECT C26 3 C25 C27 H8 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C24 C28 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 C13 H13 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H14 H15 H16 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H17 H18 H19 CONECT C06 3 C07 C05 H20 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H21 H22 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H23 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H24 H25 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H26 H27 CONECT C31 3 C13 C05 H28 CONECT H1 1 C19 CONECT H2 1 C40 CONECT H3 1 C38 CONECT H4 1 C37 CONECT H5 1 C23 CONECT H6 1 C20 CONECT H7 1 C25 CONECT H8 1 C26 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C06 CONECT H21 1 C04 CONECT H22 1 C04 CONECT H23 1 C32 CONECT H24 1 N35 CONECT H25 1 N35 CONECT H26 1 N01 CONECT H27 1 N01 CONECT H28 1 C31 END HET 34S 67 HETSYN 34S (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 34S thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1 HETSYN 3 34S -one HETNAM 34S (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 34S hoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2- HETNAM 3 34S en-1-one FORMUL 34S C30 H28 N6 O3 RESIDUE 34T 27 CONECT S 4 HS O1 C8 O2 CONECT HS 1 S CONECT O1 1 S CONECT C1 4 C2 N H1 H1A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H10 H10A H10B CONECT N 3 C1 C9 HN CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT O2 1 S END HET 34T 27 HETNAM 34T (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroqui HETNAM 2 34T noline FORMUL 34T C10 H13 N1 O2 S1 RESIDUE 34X 37 CONECT FAP 1 CAO CONECT CAO 3 FAP CAN CAC CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAN CAA HAM CONECT CAA 3 CAM CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAO CAB NAD CONECT NAD 3 CAC CAE HAD CONECT CAE 3 NAD OAQ NAF CONECT OAQ 1 CAE CONECT NAF 3 CAE NAG HAF CONECT NAG 3 NAF CAH CAR CONECT CAH 3 NAG CAI HAH CONECT CAR 3 NAG NAW NAS CONECT NAW 3 CAR HAW1 HAW2 CONECT NAS 2 CAR CAI CONECT CAI 3 CAH NAS CAJ CONECT CAJ 3 CAI CAK CAT CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAV HAL CONECT CAV 3 CAL CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAJ CAU HAT CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 NAD CONECT HAF 1 NAF CONECT HAH 1 CAH CONECT HAW1 1 NAW CONECT HAW2 1 NAW CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAL 1 CAL CONECT HAV 1 CAV CONECT HAU 1 CAU END HET 34X 37 HETNAM 34X 1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)URE HETNAM 2 34X A FORMUL 34X C16 H14 F1 N5 O1 RESIDUE 34Z 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 CL3 C2 CONECT CL3 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O2 O1 CONECT O2 1 C CONECT O1 2 C H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 O1 END HET 34Z 15 HETNAM 34Z 3,4-dichlorobenzoate FORMUL 34Z C7 H4 Cl2 O2 RESIDUE 351 67 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C6 C10 C40 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C39 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 C39 CONECT C16 3 C15 C17 C38 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C38 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 O31 CONECT O31 2 C30 C32 CONECT C32 3 O31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C38 3 C16 C20 H38 CONECT C39 3 C12 C15 C40 CONECT C40 3 C9 C39 H40 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 END HET 351 67 HETNAM 351 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridi HETNAM 2 351 n-3-yl}phenyl)-3-(2-phenoxyphenyl)urea FORMUL 351 C33 H27 N5 O2 RESIDUE 352 40 CONECT C1 4 C2 C13 O20 C21 CONECT C2 4 C1 H2 H2A H2B CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT N9 3 C10 C11 HN9 CONECT C10 4 C8 N9 C19 H10 CONECT C11 3 N9 S12 N15 CONECT S12 2 C11 C13 CONECT C13 4 C1 S12 C14 C17 CONECT C14 3 C13 N15 O16 CONECT N15 2 C11 C14 CONECT O16 1 C14 CONECT C17 4 C13 H17 H17A H17B CONECT F18 1 C5 CONECT C19 4 C10 H19 H19A H19B CONECT O20 2 C1 HO20 CONECT C21 4 C1 H21 H21A H21B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 352 40 HETNAM 352 (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydro HETNAM 2 352 xy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one FORMUL 352 C15 H19 F1 N2 O2 S1 RESIDUE 353 55 CONECT C1 3 C5 C10 H1 CONECT C2 3 C6 C10 H2 CONECT C3 3 C4 C11 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C1 C14 H5 CONECT C6 3 C2 C14 H6 CONECT C7 3 C9 C13 H7 CONECT C8 3 C11 C15 H8 CONECT C9 3 C7 N26 H9 CONECT C10 3 C1 C2 N27 CONECT C11 3 C3 C8 N29 CONECT C12 3 C4 C15 O32 CONECT C13 3 C7 C16 O32 CONECT C14 3 C5 C6 F34 CONECT C15 3 C8 C12 F35 CONECT C16 3 C13 C17 CL36 CONECT C17 3 C16 N26 N28 CONECT C18 3 C19 C21 H18 CONECT C19 3 C18 N27 H19 CONECT C20 3 C21 C22 C23 CONECT C21 3 C18 C20 O33 CONECT C22 3 C20 N27 O30 CONECT C23 3 C20 N29 O31 CONECT C24 4 C25 H24 H24A H24B CONECT C25 4 C24 O33 H25 H25A CONECT N26 2 C9 C17 CONECT N27 3 C10 C19 C22 CONECT N28 3 C17 HN28 HN2A CONECT N29 3 C11 C23 HN29 CONECT O30 1 C22 CONECT O31 1 C23 CONECT O32 2 C12 C13 CONECT O33 2 C21 C25 CONECT F34 1 C14 CONECT F35 1 C15 CONECT CL36 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 END HET 353 55 HETNAM 353 N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl HETNAM 2 353 }-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine HETNAM 3 353 -3-carboxamide FORMUL 353 C25 H19 Cl1 F2 N4 O4 RESIDUE 354 57 CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A C8 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 S9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C8A C7 H8 CONECT S9 4 C6 O91 O9 N10 CONECT O91 2 S9 H91 CONECT O9 2 S9 HO9 CONECT N10 3 S9 C11 H10 CONECT C11 3 N10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 C17 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C17 4 C14 O17 N H17 CONECT O17 2 C17 H1 CONECT N 3 C17 CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT C4 3 C4A O4 N3 CONECT O4 2 C4 HO4 CONECT N3 2 C2 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 O91 CONECT HO9 1 O9 CONECT H10 1 N10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H1 1 O17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HO 1 O CONECT HO4 1 O4 END HET 354 57 HETNAM 354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROX HETNAM 2 354 Y)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-G HETNAM 3 354 LUTAMIC ACID FORMUL 354 C20 H23 N5 O8 S1 RESIDUE 356 63 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 C6 CONECT C3 3 C1 N7 N8 CONECT C4 3 C1 N9 O10 CONECT C5 3 N2 N7 N11 CONECT C6 4 N2 C12 H61 H62 CONECT N7 2 C3 C5 CONECT N8 3 C3 C13 C14 CONECT N9 3 C4 C13 C15 CONECT O10 1 C4 CONECT N11 3 C5 C16 C17 CONECT C12 2 C6 C18 CONECT C13 3 N8 N9 O19 CONECT C14 4 N8 H141 H142 H143 CONECT C15 4 N9 C20 H151 H152 CONECT C16 4 N11 C21 H161 H162 CONECT C17 4 N11 C22 H171 H172 CONECT C18 2 C12 C23 CONECT O19 1 C13 CONECT C20 3 C15 N24 N25 CONECT C21 4 C16 C26 N27 H21 CONECT C22 4 C17 C26 H221 H222 CONECT C23 4 C18 H231 H232 H233 CONECT N24 2 C20 C28 CONECT N25 2 C20 C29 CONECT C26 4 C21 C22 H261 H262 CONECT N27 3 C21 H271 H272 CONECT C28 3 N24 C30 C31 CONECT C29 3 N25 C30 C32 CONECT C30 3 C28 C29 C33 CONECT C31 3 C28 C34 H31 CONECT C32 4 C29 H321 H322 H323 CONECT C33 3 C30 C35 H33 CONECT C34 3 C31 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 356 63 HETNAM 356 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl HETNAM 2 356 -1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-pur HETNAM 3 356 ine-2,6-dione FORMUL 356 C25 H28 N8 O2 RESIDUE 357 52 CONECT C2 3 C3 O8 N1 CONECT C3 3 C2 C4 N1' CONECT C4 3 C3 C5 C7' CONECT C5 3 C4 C10 C6 CONECT O8 1 C2 CONECT C10 4 C5 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C1' 3 C7' C6B C2B CONECT C7' 4 C4 C1' H7'1 H7'2 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 H71 H72 H73 CONECT N1 3 C2 C6 HN1 CONECT N1' 3 C3 C6' C2' CONECT C6' 4 N1' H6'1 H6'2 H6'3 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C6B 3 C1' C5B H6' CONECT C5B 3 C6B C4' H5' CONECT C4' 3 C5B C3B H4' CONECT C3B 3 C4' C8' C2B CONECT C8' 4 C3B H8'1 H8'2 H8'3 CONECT C2B 3 C1' C3B H2' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H6' 1 C6B CONECT H5' 1 C5B CONECT H4' 1 C4' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H2' 1 C2B END HET 357 52 HETNAM 357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-M HETNAM 2 357 ETHYLBENZYL)PYRIDIN-2(1H)-ONE FORMUL 357 C20 H28 N2 O2 RESIDUE 358 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL2 C6 CONECT CL2 1 C5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 C11 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F1 C20 CONECT F1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 F2 CONECT F2 1 C21 CONECT C22 4 C13 C23 C26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N2 H241 H242 CONECT N2 3 C24 C25 HN2 CONECT C25 4 N2 C26 H251 H252 CONECT C26 4 C22 C25 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN2 1 N2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 358 55 HETNAM 358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERID HETNAM 2 358 IN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 358 C26 H22 Cl2 F2 N2 O1 RESIDUE 359 89 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H18 H18A CONECT C19 4 C18 C2 H19 H19A CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H21 H21A CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 HN3A CONECT C1 4 C5 C28 H1 H1A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H9 H9A CONECT C8 4 C9 H8 H8A H8B CONECT N2 3 C26 HN2 HN2A CONECT C13 3 C12 C6 H13 CONECT C12 3 C13 C3 H12 CONECT C3 3 C12 C4 N7 CONECT C4 3 C3 C27 C28 CONECT C27 3 C4 C6 H27 CONECT C6 3 C13 C27 O6 CONECT N7 3 C3 C29 HN7 CONECT C29 3 N7 C28 H29 CONECT C28 3 C1 C4 C29 CONECT O6 2 C6 C7 CONECT C7 4 O6 C32 H7 H7A CONECT C11 3 C10 C33 H11 CONECT C10 3 C11 C31 H10 CONECT C31 3 C10 C32 H31 CONECT C32 3 C7 C31 C30 CONECT C30 3 C32 C33 H30 CONECT C33 3 C11 C30 C34 CONECT C34 3 C33 O8 O7 CONECT O8 2 C34 HO8 CONECT O7 1 C34 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H27 1 C27 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H30 1 C30 CONECT HO8 1 O8 END HET 359 89 HETNAM 359 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl) HETNAM 2 359 methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfo HETNAM 3 359 nylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic HETNAM 4 359 acid FORMUL 359 C34 H39 N7 O8 S1 RESIDUE 35A 65 CONECT C 3 C1 C4 C17 CONECT C1 3 C C15 H1 CONECT C2 3 C3 C8 H2 CONECT C3 3 C2 C5 H3 CONECT O 2 C4 C25 CONECT C4 4 C O H41 H42 CONECT C5 3 C3 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C25 C27 N28 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT C11 4 C12 C16 H111 H112 CONECT C12 4 C11 C13 C24 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT C15 3 C1 C16 N CONECT C16 4 C11 C15 H161 H162 CONECT N 2 C15 C18 CONECT C17 3 C C18 H17 CONECT C18 3 N C17 N19 CONECT N19 3 C18 S C23 CONECT S 4 N19 C20 O21 O22 CONECT C20 4 S H201 H202 H203 CONECT O21 1 S CONECT O22 1 S CONECT C23 4 N19 H231 H232 H233 CONECT C24 4 C12 H241 H242 H243 CONECT C25 3 O C7 O26 CONECT O26 1 C25 CONECT C27 4 C7 H271 H272 H273 CONECT N28 3 C7 H281 H282 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 N28 CONECT H282 1 N28 END HET 35A 65 HETNAM 35A N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRI HETNAM 2 35A CYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXA HETNAM 3 35A EN-19-YL]-N-METHYLMETHANESULFONAMIDE FORMUL 35A C24 H33 N3 O4 S1 RESIDUE 35B 54 CONECT C1 4 N1 H1 H1A H1B CONECT C2 3 N1 O1 N2 CONECT C3 3 C4 C8 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT N1 3 C1 C2 HN CONECT C7 3 C6 C8 C9 CONECT O1 1 C2 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 S1 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C10 C12 O4 CONECT C12 3 C11 C13 S1 CONECT C13 3 C12 O2 O3 CONECT C14 4 C15 O4 H14 H14A CONECT C15 3 C14 O5 O6 CONECT C16 4 C17 C21 N2 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT N2 3 C2 C3 C16 CONECT S1 2 C9 C12 CONECT O2 2 C13 HO2 CONECT O3 1 C13 CONECT O4 2 C11 C14 CONECT O5 2 C15 HO5 CONECT O6 1 C15 CONECT BR1 1 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H1B 1 C1 CONECT HN 1 N1 END HET 35B 54 HETNAM 35B 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarba HETNAM 2 35B moyl)amino]phenyl}thiophene-2-carboxylic acid FORMUL 35B C21 H23 Br1 N2 O6 S1 RESIDUE 35C 14 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL10 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT CL9 1 C3 CONECT CL10 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 35C 14 HETNAM 35C 3,5-dichlorobenzene-1,2-diol FORMUL 35C C6 H4 Cl2 O2 RESIDUE 35F 42 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 C3 CONECT C10 3 C15 C11 C9 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C17 3 C1 N21 N18 CONECT C20 3 N21 N19 H20 CONECT C22 3 C24 O23 N16 CONECT C24 3 C22 O28 C25 CONECT C26 3 C27 C25 H26 CONECT O23 1 C22 CONECT O28 2 C24 C27 CONECT C27 3 C26 O28 H27 CONECT C25 3 C24 C26 H25 CONECT N16 3 C22 C12 HN16 CONECT C12 3 C13 N16 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C13 C15 H14 CONECT C9 3 C5 C10 N8 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 H141 CONECT C3 3 C6 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C4 C17 C2 CONECT N21 2 C17 C20 CONECT N19 3 C20 N18 HN19 CONECT N18 2 C17 N19 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN19 1 N19 CONECT H141 1 N7 END HET 35F 42 HETNAM 35F N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl} HETNAM 2 35F furan-2-carboxamide FORMUL 35F C20 H14 N6 O2 RESIDUE 35G 35 CONECT P 4 O1P O2P O5' O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 35G 35 HETNAM 35G GUANOSINE-3',5'-MONOPHOSPHATE FORMUL 35G C10 H12 N5 O7 P1 RESIDUE 35I 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C19 CONECT N03 3 C02 N04 C12 CONECT N04 2 N03 C05 CONECT C05 3 N04 C06 H1 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C06 C10 C12 CONECT C12 4 N03 C11 C13 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 C13 C15 H9 H10 CONECT C15 4 C14 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 C02 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 C39 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H13 H14 H15 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H16 H17 H18 CONECT C28 3 C25 C29 H19 CONECT C29 3 C28 C30 C39 CONECT C30 4 C29 C31 H20 H21 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 N33 H22 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H23 H24 CONECT N36 2 C34 C37 CONECT C37 3 C31 N36 N38 CONECT N38 3 C37 H25 H26 CONECT C39 3 C21 C29 H27 CONECT H1 1 C05 CONECT H2 1 C07 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C32 CONECT H23 1 N35 CONECT H24 1 N35 CONECT H25 1 N38 CONECT H26 1 N38 CONECT H27 1 C39 END HET 35I 66 HETSYN 35I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 35I thoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1 HETSYN 3 35I H)-yl)prop-2-en-1-one HETNAM 35I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 35I hoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin HETNAM 3 35I -2(1H)-yl]prop-2-en-1-one FORMUL 35I C27 H27 F3 N6 O3 RESIDUE 35Y 22 CONECT O1 1 C7 CONECT O 1 C CONECT N3 3 C6 C7 HN3 CONECT C 3 O CA OXT CONECT N4 2 N5 C8 CONECT CA 4 C C6 N HA CONECT N5 2 N4 N6 CONECT C6 4 N3 CA H6 H6A CONECT N6 2 N5 N7 CONECT C7 3 O1 N3 C8 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N4 C7 N7 CONECT N 3 CA H H2 CONECT HN3 1 N3 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 35Y 22 HETNAM 35Y 3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine FORMUL 35Y C5 H8 N6 O3 RESIDUE 361 36 CONECT F21 1 C5 CONECT C5 3 F21 C6 C4 CONECT C6 3 C5 F27 C1 CONECT F27 1 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C9 CONECT C2 3 C3 F22 C1 CONECT F22 1 C2 CONECT C1 3 C6 C2 H1 CONECT C9 4 C3 C14 C10 H9 CONECT C14 4 C9 N23 C13 H14 CONECT N23 3 C14 HN23 HN2A CONECT C13 4 C14 N12 H13 H13A CONECT N12 3 C13 C29 C11 CONECT C29 3 N12 C19 C23 CONECT C19 3 C29 N18 C20 CONECT N18 2 C19 C11 CONECT C11 3 N12 N18 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C29 C22 H23 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET 361 36 HETNAM 361 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimi HETNAM 2 361 dazo[1,2-a:4,5-c']dipyridin-7-amine FORMUL 361 C16 H13 F3 N4 RESIDUE 364 49 CONECT CAM 3 CAI CAV HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CAV HAN CONECT CAV 3 CAM CAN CAW CONECT CAW 3 CAV CAS CAO CONECT CAS 3 CAW CAX HAS CONECT CAO 3 CAW CAK HAO CONECT CAK 3 CAO CAP HAK CONECT CAP 3 CAK CAX HAP CONECT CAX 3 CAS CAP CAY CONECT CAY 3 CAX CAT CAQ CONECT CAT 3 CAY NAZ HAT CONECT CAQ 3 CAY CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL NAZ HAR CONECT NAZ 3 CAT CAR CAU CONECT CAU 4 NAZ CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 1 PBB CONECT OAE 2 PBB HOAE CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 2 PBC HOAF CONECT OAG 2 PBC HOAG CONECT OAB 1 PBC CONECT OAC 2 CBA HOAC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU xxCONECT HOAE 1 OAE xxCONECT HOAA 1 OAA xxCONECT HOAF 1 OAF xxCONECT HOAG 1 OAG CONECT HOAC 1 OAC END HET 364 49 HETSYN 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-P HETSYN 2 364 YRIDINIUM HETNAM 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRID HETNAM 2 364 INIUM FORMUL 364 C19 H20 N1 O7 P2 1+ RESIDUE 365 66 CONECT O3P 2 P HOP3 CONECT B 4 O1 C12 O2' O3' CONECT P 4 O3P O1P O2P O5' CONECT N1 2 C2 C6 CONECT O1 2 B C10 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 O1 C11 C17 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 B C11 C16 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 O19 CONECT C17 4 C10 N18 H17 H17A CONECT N18 3 C17 HN18 HN1A CONECT O19 2 C16 C20 CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 B C2' CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 HO23 CONECT O2P 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 B C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HO23 1 O23 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P END HET 365 66 HETSYN 365 3-AMINOMETHYL-7-(3-HYDROXY-PROPOXY)-3H-BENZO[C][1,2]OXA HETSYN 2 365 BOROL-1-OL modified adenosine HETNAM 365 [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-y HETNAM 2 365 l)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuida HETNAM 3 365 bicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3. HETNAM 4 365 0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphat HETNAM 5 365 e FORMUL 365 C21 H27 B1 N6 O10 P1 1- RESIDUE 367 51 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 N20 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C13 CONECT C10 3 C01 C11 H10 CONECT C11 3 C10 C14 C17 CONECT C13 3 C06 C14 H13 CONECT C14 3 C11 C13 H14 CONECT C17 3 C11 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT N20 3 C02 C21 H20 CONECT C21 3 N20 O22 C27 CONECT O22 1 C21 CONECT C27 3 C21 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S36 CONECT C32 3 C27 C31 H32 CONECT S36 4 C31 O38 O42 O43 CONECT O38 2 S36 C44 CONECT O42 1 S36 CONECT O43 1 S36 CONECT C44 4 O38 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 H47 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H20 1 N20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 O47 END HET 367 51 HETNAM 367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL} HETNAM 2 367 AMINO)CARBONYL]BENZENESULFONATE FORMUL 367 C21 H21 N3 O5 S1 RESIDUE 368 49 CONECT C01 3 C02 C06 B07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT B07 3 C01 O08 O11 CONECT O08 2 B07 C09 CONECT C09 4 O08 C10 H091 H092 CONECT C10 4 C09 O11 C27 H10 CONECT O11 2 B07 C10 CONECT C12 4 C04 C13 O18 H12 CONECT C13 4 C12 NP4 H131 H132 CONECT NP4 3 C13 C15 HP4 CONECT C15 3 NP4 NP6 NP7 CONECT NP6 3 C15 HP61 HP62 CONECT NP7 2 C15 HP7 CONECT O18 2 C12 C19 CONECT C19 3 O18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 NP5 H24 CONECT NP5 2 C24 C26 CONECT C26 3 C21 NP5 H26 CONECT C27 4 C10 O28 H271 H272 CONECT O28 2 C27 H28 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HP4 1 NP4 CONECT HP61 1 NP6 CONECT HP62 1 NP6 CONECT HP7 1 NP7 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 O28 END HET 368 49 HETNAM 368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROX HETNAM 2 368 YMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINAT HETNAM 3 368 E FORMUL 368 C18 H21 B1 N4 O5 RESIDUE 369 45 CONECT C10 3 C9 O2 C17 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C18 H23 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C17 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 C7 CONECT O1 2 C6 HO1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C4 C8 CONECT O2 2 C10 C11 CONECT C11 3 C12 O2 C16 CONECT C14 3 C13 C15 O3 CONECT O3 2 C14 HO3 CONECT C16 3 C15 C11 H16 CONECT C17 3 C10 C2 C18 CONECT C18 3 C19 C23 C17 CONECT C20 3 C19 C21 H20 CONECT O4 2 C22 HO4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H20 1 C20 CONECT HO4 1 O4 END HET 369 45 HETNAM 369 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphth HETNAM 2 369 alen-2-ol FORMUL 369 C23 H18 O4 RESIDUE 36A 59 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C27 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 SD C4' HD HDA CONECT SD 2 CD CG CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C27 4 N6 C28 H27 H27A CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 CL34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT CL34 1 C30 CONECT C4' 4 CD C3' O4' H4' CONECT O4' 2 C1' C4' CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H4' 1 C4' CONECT HOXT 1 OXT END HET 36A 59 HETNAM 36A (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino HETNAM 2 36A )-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)meth HETNAM 3 36A ylthio)butanoic acid FORMUL 36A C21 H25 Cl1 N6 O5 S1 RESIDUE 36E 18 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAG HAB CONECT FAC 1 CAI CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG NAK CONECT CAG 3 CAB CAF NAL CONECT FAH 1 CAI CONECT CAI 4 FAC FAH CAJ FAM CONECT CAJ 3 CAI NAK NAL CONECT NAK 3 CAF CAJ HNAK CONECT NAL 2 CAG CAJ CONECT FAM 1 CAI CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAK 1 NAK END HET 36E 18 HETNAM 36E 2-(trifluoromethyl)-1H-benzimidazole FORMUL 36E C8 H5 F3 N2 RESIDUE 36F 66 CONECT CAA 4 CAY HAA HAAA HAAB CONECT OAB 1 CAX CONECT OAC 1 CBA CONECT CAD 3 CAE CAY HAD CONECT CAE 3 CAD CBB HAE CONECT CAF 3 CAY CBC HAF CONECT CAG 3 CAZ NBE HAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAM HAI HAIA CONECT CAJ 4 CAH CAN HAJ HAJA CONECT CAK 4 CAL CAO HAK HAKA CONECT CAL 4 CAK CAP HAL HALA CONECT CAM 4 CAI CAZ HAM HAMA CONECT CAN 4 CAJ CBD HAN HANA CONECT CAO 4 CAK NBE HAO HAOA CONECT CAP 4 CAL NBF HAP HAPA CONECT CAQ 4 SAW CBG HAQ HAQA CONECT NAR 2 NAS CAZ CONECT NAS 2 NAR NBE CONECT NAT 3 CAX CBG HNAT CONECT NAU 3 CAX CBH HNAU CONECT OAV 2 CBA CBB CONECT SAW 2 CAQ CBD CONECT CAX 3 OAB NAT NAU CONECT CAY 3 CAA CAD CAF CONECT CAZ 3 CAG CAM NAR CONECT CBA 3 OAC OAV NBF CONECT CBB 3 CAE OAV CBC CONECT CBC 3 CAF CBB NBF CONECT CBD 4 CAN SAW CBH HBD CONECT NBE 3 CAG CAO NAS CONECT NBF 3 CAP CBA CBC CONECT CBG 4 CAQ NAT CBH HBG CONECT CBH 4 NAU CBD CBG HBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT CONECT HNAU 1 NAU CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBH 1 CBH END HET 36F 66 HETNAM 36F 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi HETNAM 2 36F eno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)b HETNAM 3 36F utyl]-1,3-benzoxazol-2(3H)-one FORMUL 36F C24 H32 N6 O3 S1 RESIDUE 36G 39 CONECT CAF 4 CAE NAH HAF1 HAF2 CONECT CAE 4 CAF CA0 HAE1 HAE2 CONECT CAC 3 CAB CAK CA0 CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAI HAA CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAC CAJ NAH CONECT CAO 3 OAT NAP NAH CONECT OAT 1 CAO CONECT NAP 3 CAO CAQ HAP CONECT CA0 4 CAE CAC HA01 HA02 CONECT CAQ 3 NAP CAU CAR CONECT CAU 3 CAQ CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAS HAW CONECT CAS 3 CAW CAR HAS CONECT CAR 3 CAQ CAS OAG CONECT NAH 3 CAF CAK CAO CONECT OAG 2 CAR CAH CONECT CAH 4 OAG HAH1 HAH2 HAH3 CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 NAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH END HET 36G 39 HETNAM 36G N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxam HETNAM 2 36G ide FORMUL 36G C17 H18 N2 O2 RESIDUE 36I 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAE CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 SAI CONECT C6 3 N1 C5 CAA CONECT CAA 3 C6 CAH HAA CONECT CAE 3 C2 CAF CAM CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAO HAG CONECT CAH 3 CAA SAI HAH CONECT SAI 2 C5 CAH CONECT CAM 3 CAE CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAG CAN HAO CONECT CAP 4 NAQ CAS HAP HAPA CONECT NAQ 3 C4 CAP CAR CONECT CAR 4 NAQ CAU HAR HARA CONECT CAS 4 CAP OAT HAS HASA CONECT OAT 2 CAS CAU CONECT CAU 4 CAR OAT HAU HAUA CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU END HET 36I 36 HETNAM 36I 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine FORMUL 36I C16 H15 N3 O1 S1 RESIDUE 36K 41 CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT CAE 4 CAF NAD HAE1 HAE2 CONECT NAD 3 CAE CAC CAM CONECT CAC 3 NAD CAB CAK CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAI HAA CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAC CAJ NAL CONECT NAL 2 CAK CAM CONECT CAM 3 NAD NAL NAN CONECT NAN 3 CAM CAO HAN CONECT CAO 3 NAN OAT NAP CONECT OAT 1 CAO CONECT NAP 3 CAO CAQ HAP CONECT CAQ 3 NAP CAU CAR CONECT CAU 3 CAQ CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAS HAW CONECT CAS 3 CAW CAR HAS CONECT CAR 3 CAQ CAS OAG CONECT OAG 2 CAR CAH CONECT CAH 4 OAG HAH1 HAH2 HAH3 CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 NAN CONECT HAP 1 NAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH END HET 36K 41 HETNAM 36K 1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea FORMUL 36K C17 H18 N4 O2 RESIDUE 36P 33 CONECT CAO 4 CAS NAE HAO1 HAO2 CONECT CAS 4 CAO CAN HAS1 HAS2 CONECT CAN 3 CAS CAM CAD CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAB HAL CONECT CAB 3 CAL CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAN CAC NAE CONECT NAE 3 CAO CAD CAF CONECT CAF 3 NAE OAA CAG CONECT OAA 1 CAF CONECT CAG 3 CAF NAH CAP CONECT NAH 2 CAG CAI CONECT CAP 3 CAG SAQ HAP CONECT SAQ 2 CAP CAI CONECT CAI 3 NAH SAQ CAJ CONECT CAJ 3 CAI CAK CAT CONECT CAK 3 CAJ CAR HAK CONECT CAR 3 CAK SAU HAR CONECT SAU 2 CAR CAT CONECT CAT 3 CAJ SAU HAT CONECT HAO1 1 CAO CONECT HAS1 1 CAS CONECT HAO2 1 CAO CONECT HAS2 1 CAS CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAR 1 CAR END HET 36P 33 HETNAM 36P 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl HETNAM 2 36P )methanone FORMUL 36P C16 H12 N2 O1 S2 RESIDUE 371 45 CONECT O1 2 C1 C8 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 C3 O3 CONECT C3 3 C2 C9 O2 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 C16 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N1 CONECT C8 3 O1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O2 1 C3 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O5 CONECT C14 3 C13 C15 O4 CONECT C15 3 C10 C14 H15 CONECT C16 4 C5 H161 H162 H163 CONECT O3 2 C2 HO3 CONECT O4 2 C14 HO4 CONECT O5 2 C13 HO5 CONECT C17 4 C18 C19 H171 H172 CONECT C18 4 C17 N1 H181 H182 CONECT N1 3 C7 C18 S1 CONECT S1 4 N1 C19 O7 O6 CONECT C19 4 C17 S1 H191 H192 CONECT O7 1 S1 CONECT O6 1 S1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 371 45 HETNAM 371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2- HETNAM 2 371 YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE FORMUL 371 C19 H17 N1 O7 S1 RESIDUE 372 31 CONECT N14 1 C13 CONECT C13 2 N14 C12 CONECT C12 4 C13 C7 H1 H2 CONECT C7 4 C12 C8 C2 H3 CONECT C8 3 C7 O11 N9 CONECT O11 1 C8 CONECT N9 3 C8 C10 C3 CONECT C10 4 N9 H4 H5 H6 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 H7 CONECT C3 3 N9 C2 C4 CONECT C4 3 C3 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C6 3 C1 C5 N15 CONECT N15 3 C6 C16 H10 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H11 H12 H13 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C1 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 N15 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 END HET 372 31 HETNAM 372 N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-i HETNAM 2 372 ndol-5-yl]acetamide FORMUL 372 C13 H13 N3 O2 RESIDUE 373 55 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT N11 3 C6 C12 HN11 CONECT C12 3 N11 C13 O1 CONECT C13 3 C12 C14 C16 CONECT C14 3 C1 C13 H14 CONECT C16 3 C13 N17 C20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 C20 C27 CONECT C20 3 C16 C19 H20 CONECT C24 3 C18 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C19 C26 H27 CONECT C31 4 C26 N32 H311 H312 CONECT N32 3 C31 C35 C39 CONECT C35 4 N32 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 C48 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N32 C38 H391 H392 CONECT C48 4 C37 N50 H481 H482 CONECT N50 3 C48 H501 H502 CONECT O1 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H501 1 N50 CONECT H502 1 N50 END HET 373 55 HETNAM 373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2 HETNAM 2 373 -YL)QUINOLIN-2(1H)-ONE FORMUL 373 C24 H26 N4 O1 RESIDUE 376 47 CONECT C18 3 C17 C13 C9 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 376 47 HETNAM 376 N-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-D-glucopyran HETNAM 2 376 osylamine FORMUL 376 C18 H20 N2 O7 RESIDUE 37A 49 CONECT O6 1 C9 CONECT C9 3 O6 C6 N3 CONECT C6 4 C9 O2 C5 H6 CONECT O2 2 C6 C1 CONECT C5 4 C6 C7 O3 H5 CONECT C7 4 C5 N1 H71 H72 CONECT N1 3 C7 C21 C3 CONECT C21 3 N1 O1 N2 CONECT O1 1 C21 CONECT N2 3 C21 O4 HN2 CONECT O4 2 N2 HO4 CONECT C3 4 N1 C1 H31 H32 CONECT O3 2 C5 C1 CONECT C1 4 O2 C3 O3 H1 CONECT N3 3 C9 C12 HN3 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 C19 H15 CONECT C19 3 C15 C17 H19 CONECT C17 3 C19 C16 C18 CONECT C16 3 C17 C14 H16 CONECT C14 3 C13 C16 H14 CONECT C18 3 C17 C11 C20 CONECT C11 3 C18 C2 H11 CONECT C2 3 C11 C4 H2 CONECT C20 3 C18 C10 H20 CONECT C10 3 C20 C4 H10 CONECT C4 3 C2 C10 H4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H4 1 C4 END HET 37A 49 HETSYN 37A (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DIC HETSYN 2 37A ARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROX HETSYN 3 37A YAMIDE HETNAM 37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8- HETNAM 2 37A DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE FORMUL 37A C20 H21 N3 O5 RESIDUE 37D 25 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 O3 H2 CONECT C4 3 C5 C6 O3 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C10 N7 CONECT C9 3 C10 C15 N8 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O14 O12 CONECT C13 4 O12 H13 H13A H13B CONECT C15 4 C9 H15 H15A H15B CONECT O14 1 C11 CONECT O12 2 C11 C13 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 HN7 CONECT O3 2 C2 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN7 1 N7 END HET 37D 25 HETNAM 37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate FORMUL 37D C10 H10 N2 O3 RESIDUE 37G 58 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C14 C18 C25 CONECT C20 3 C21 C24 C19 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 N23 H22 CONECT C24 3 C20 N23 C25 CONECT C26 3 C21 O27 O28 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 H02 CONECT C03 4 C02 H03 H03A H03B CONECT C04 3 C02 O05 C08 CONECT O05 2 C04 N06 CONECT N06 2 O05 C07 CONECT C07 3 N06 C08 C29 CONECT C08 3 C04 C07 C09 CONECT C09 4 C08 O10 H09 H09A CONECT O10 2 C09 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 C17 CONECT C16 3 C15 C11 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C17 C24 H25 CONECT O27 1 C26 CONECT O28 2 C26 H221 CONECT C29 3 C07 C30 C35 CONECT C30 3 C29 CL31 C32 CONECT CL31 1 C30 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 CL36 CONECT CL36 1 C35 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H221 1 O28 END HET 37G 58 HETNAM 37G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 37G l-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid FORMUL 37G C28 H22 Cl2 N2 O4 RESIDUE 37T 21 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C13 C8 CONECT C13 4 N7 H131 H132 H133 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C12 C2 CONECT C12 4 N3 H121 H122 H123 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 37T 21 HETSYN 37T 3,7-DIMETHYLXANTHINE, 3,7-DIMETHYLPURINE-2,6-DIONE HETNAM 37T THEOBROMINE FORMUL 37T C7 H8 N4 O2 RESIDUE 37U 51 CONECT N25 3 C7 HN25 HN2A CONECT C7 4 N25 C6 C8 H7 CONECT C6 3 C7 O27 N15 CONECT O27 1 C6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C14 3 C9 C13 H14 CONECT C11 3 C10 C12 H11 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N15 3 C6 C5 C15 CONECT C5 4 N15 C4 C17 H5 CONECT C4 3 C5 O26 N9 CONECT O26 1 C4 CONECT C17 4 C5 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 N15 C16 H15 H15A CONECT C1 3 C2 C21 H1 CONECT C2 3 C1 C3 C18 CONECT C3 4 C2 N9 H3 H3A CONECT N9 3 C4 C3 HN9 CONECT C18 3 C2 C19 H18 CONECT C19 3 C18 F7 C20 CONECT F7 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN9 1 N9 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 37U 51 HETSYN 37U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluoroph HETSYN 2 37U enyl)methyl)pyrrolidine-2-carboxamide HETNAM 37U D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide FORMUL 37U C21 H24 F1 N3 O2 RESIDUE 380 57 CONECT C1 3 N1 N2 C2 CONECT N1 3 C1 H1N1 H1N2 CONECT N2 2 C1 HN2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C6 CONECT N3 3 C5 C11 HA CONECT C11 4 N3 C22 C12 H11 CONECT C22 3 C11 N24 O23 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O23 1 C22 CONECT C12 3 C11 C17 C16 CONECT C17 3 C12 C19 H17 CONECT C19 3 C17 O2 C20 CONECT O2 2 C19 C24 CONECT C24 4 O2 H241 H242 H243 CONECT C20 3 C19 O3 C18 CONECT O3 2 C20 C32 CONECT C32 4 O3 H321 H322 H323 CONECT C16 3 C12 C18 H16 CONECT C18 3 C20 C16 H18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 END HET 380 57 HETNAM 380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2 HETNAM 2 380 -(3,4-DIMETHOXYPHENYL)ACETAMIDE FORMUL 380 C24 H26 N4 O3 RESIDUE 381 36 CONECT O1 2 P H1 CONECT P 4 O1 C3 O2 C4 CONECT C3 4 P C2 H2 H3 CONECT C2 4 C3 C1 H4 H5 CONECT C1 4 C2 N H6 H7 CONECT N 3 C1 H8 H9 CONECT O2 1 P CONECT C4 4 P C5 H11 H12 CONECT C5 4 C4 C10 C6 H13 CONECT C10 4 C5 C9 H14 H15 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C7 H18 H19 CONECT C7 4 C8 C6 H20 H21 CONECT C6 4 C5 C7 H22 H23 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C6 CONECT H23 1 C6 END HET 381 36 HETSYN 381 CGP 46381 HETNAM 381 (S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid FORMUL 381 C10 H22 N1 O2 P1 RESIDUE 382 55 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 H51 H52A CONECT C6 4 C1 C5 H61 H62 CONECT C15 4 C4 F17 F18 C19 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 4 C15 N20 H191 H192 CONECT N20 3 C19 C23 H20 CONECT C23 3 N20 C24 N28 CONECT C24 3 C23 C25 N31 CONECT C25 3 C24 C26 O33 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C23 C27 CONECT N31 2 C24 C32 CONECT C32 3 N31 O33 C34 CONECT O33 2 C25 C32 CONECT C34 4 C32 C36 H341 H342 CONECT C36 3 C34 C39 C43 CONECT C39 3 C36 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C36 C42 N48 CONECT N48 3 C43 N49 C52 CONECT N49 2 N48 C50 CONECT C50 3 N49 N51 H50 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H50 1 C50 CONECT H52 1 C52 END HET 382 55 HETSYN 382 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H- HETSYN 2 382 1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4- HETSYN 3 382 AMINE HETNAM 382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO HETNAM 2 382 -2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE FORMUL 382 C22 H23 F2 N7 O1 RESIDUE 383 52 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H23 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 O31 H4 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C4 C30 CONECT O32 2 C3 H32 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 O32 CONECT H64 1 O64 CONECT H13 1 O13 END HET 383 52 HETSYN 383 SB-219383 HETNAM 383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8 HETNAM 2 383 -TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACET HETNAM 3 383 IC ACID FORMUL 383 C17 H23 N3 O9 RESIDUE 385 89 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 O5 O6 H2 CONECT C3 4 C1 C7 O8 H3 CONECT C4 4 C1 C9 H41 H42 CONECT O5 2 C2 C7 CONECT O6 2 C2 C9 CONECT C7 4 C3 O5 H71 H72 CONECT O8 2 C3 C10 CONECT C9 4 C4 O6 H91 H92 CONECT C10 3 O8 N11 O12 CONECT N11 3 C10 C13 HN11 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H13 CONECT C14 4 C13 C16 H141 H142 CONECT C15 4 C13 C17 O18 H15 CONECT C16 3 C14 C19 C20 CONECT C17 4 C15 N21 H171 H172 CONECT O18 2 C15 HO18 CONECT C19 3 C16 C22 H19 CONECT C20 3 C16 C23 H20 CONECT N21 3 C17 S24 C25 CONECT C22 3 C19 C26 H22 CONECT C23 3 C20 C26 H23 CONECT S24 4 N21 C27 O28 O29 CONECT C25 4 N21 C30 H251 H252 CONECT C26 3 C22 C23 O31 CONECT C27 3 S24 C32 C33 CONECT O28 1 S24 CONECT O29 1 S24 CONECT C30 4 C25 C34 C35 H30 CONECT O31 2 C26 C36 CONECT C32 3 C27 C37 H32 CONECT C33 3 C27 C38 H33 CONECT C34 4 C30 H341 H342 H343 CONECT C35 4 C30 H351 H352 H353 CONECT C36 4 O31 C39 H361 H362 CONECT C37 3 C32 C40 O41 CONECT C38 3 C33 C40 H38 CONECT C39 3 C36 N42 C43 CONECT C40 3 C37 C38 O44 CONECT O41 2 C37 C45 CONECT N42 2 C39 C46 CONECT C43 3 C39 S47 H43 CONECT O44 2 C40 C45 CONECT C45 4 O41 O44 H451 H452 CONECT C46 3 N42 S47 C48 CONECT S47 2 C43 C46 CONECT C48 4 C46 H481 H482 H483 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET 385 89 HETNAM 385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3- HETNAM 2 385 [(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDRO HETNAM 3 385 XY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROP HETNAM 4 385 YL]CARBAMATE FORMUL 385 C33 H41 N3 O10 S2 RESIDUE 387 43 CONECT CAI 3 CAU CAW H1 CONECT CAU 3 CAI CLC CAH CONECT CLC 1 CAU CONECT CAH 3 CAU CAV H2 CONECT CAV 3 CAH CLD CAJ CONECT CLD 1 CAV CONECT CAJ 3 CAV CAW H3 CONECT CAW 3 CAI CAJ CAO CONECT CAO 4 CAW NAP H4 H18 CONECT NAP 3 CAO CAM H19 CONECT CAM 4 NAP CAL H5 H6 CONECT CAL 4 CAM CAN H7 H8 CONECT CAN 4 CAL NAQ H9 H10 CONECT NAQ 3 CAN CAS H11 CONECT CAS 3 NAQ OAA NAR CONECT OAA 1 CAS CONECT NAR 3 CAS CAX H12 CONECT CAX 3 NAR CAK CAG CONECT CAK 3 CAX CAT H13 CONECT CAG 3 CAX CAE H14 CONECT CAE 3 CAG CAF H15 CONECT CAF 3 CAE CAT H16 CONECT CAT 3 CAK CAF OAB CONECT OAB 2 CAT H17 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAJ CONECT H4 1 CAO CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 NAQ CONECT H12 1 NAR CONECT H13 1 CAK CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAF CONECT H17 1 OAB CONECT H18 1 CAO CONECT H19 1 NAP END HET 387 43 HETNAM 387 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphe HETNAM 2 387 nyl)urea FORMUL 387 C17 H19 Cl2 N3 O2 RESIDUE 388 36 CONECT C1 4 N10 C2 H11 H12 CONECT N10 3 C1 C11 HN10 CONECT C11 3 N10 O12 C8 CONECT O12 1 C11 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 F9 C6 CONECT F9 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 BR8 C4 CONECT BR8 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C8 3 C11 C9 C15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C8 C14 O20 CONECT O20 2 C15 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O24 O23 CONECT O24 1 C22 CONECT O23 2 C22 HO23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO23 1 O23 END HET 388 36 HETSYN 388 IDD388 HETNAM 388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPH HETNAM 2 388 ENOXY)ACETIC ACID FORMUL 388 C16 H12 Br1 Cl1 F1 N1 O4 RESIDUE 389 70 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C11 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 C17 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 N13 C16 H17 H17A CONECT C18 3 C14 O19 N21 CONECT O19 1 C18 CONECT C20 4 N21 C22 H20 H20A CONECT N21 3 C18 C20 HN21 CONECT C22 4 C20 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C22 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 389 70 HETNAM 389 L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide FORMUL 389 C27 H36 N4 O3 RESIDUE 38I 60 CONECT CL2 1 C26 CONECT C26 3 CL2 C25 C27 CONECT C25 3 C26 CL1 C24 CONECT CL1 1 C25 CONECT C24 3 C25 C23 H1 CONECT C23 3 C24 C22 H2 CONECT C27 3 C26 C22 H3 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 N16 H4 H5 CONECT N16 3 C21 C17 C15 CONECT C17 4 N16 C19 C18 H7 CONECT C19 4 C17 C20 H8 H9 CONECT C20 4 C19 C15 H10 H11 CONECT C15 4 N16 C20 C14 H12 CONECT C14 4 C15 C7 H13 H14 CONECT C18 4 C17 C7 H15 H16 CONECT C7 4 C14 C18 C4 H17 CONECT C4 4 C7 C1 N6 C5 CONECT C1 3 C4 O3 O2 CONECT O3 2 C1 H18 CONECT O2 1 C1 CONECT N6 3 C4 H19 H20 CONECT C5 4 C4 C8 H22 H23 CONECT C8 4 C5 C9 H24 H25 CONECT C9 4 C8 C10 H26 H27 CONECT C10 4 C9 B11 H28 H29 CONECT B11 4 C10 O30 O13 O12 CONECT O30 2 B11 H30 CONECT O13 2 B11 H31 CONECT O12 2 B11 H32 CONECT H1 1 C24 CONECT H2 1 C23 CONECT H3 1 C27 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C7 CONECT H18 1 O3 CONECT H19 1 N6 CONECT H20 1 N6 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C8 CONECT H25 1 C8 CONECT H26 1 C9 CONECT H27 1 C9 CONECT H28 1 C10 CONECT H29 1 C10 CONECT H30 1 O30 CONECT H31 1 O13 CONECT H32 1 O12 END HET 38I 60 HETNAM 38I {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenz HETNAM 2 38I yl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)bora HETNAM 3 38I te(1-) FORMUL 38I C20 H30 B1 Cl2 N2 O5 1- RESIDUE 38M 72 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C6 CONECT C5 3 C C4 H5 CONECT C6 3 C4 O N CONECT O 1 C6 CONECT N 3 C6 C8 C9 CONECT N7 2 C3 C8 CONECT C8 3 N N7 S CONECT S 2 C8 C15 CONECT C15 4 S C16 C17 H15 CONECT C16 3 C15 O18 N19 CONECT C17 4 C15 C20 H17 H17A CONECT O18 1 C16 CONECT N19 3 C16 C23 C27 CONECT C20 4 C17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N19 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 C7 C18 CONECT C27 4 N19 C26 H27 H27A CONECT C7 4 C26 N1 H7 H7A CONECT C18 4 C26 C19 H18 H18A CONECT C19 4 C18 C35 H19 H19A CONECT N1 3 C7 C35 HN1 CONECT C35 4 C19 N1 H35 H35A CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C9 C13 H14 CONECT CL 1 C13 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN1 1 N1 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET 38M 72 HETNAM 38M 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5] HETNAM 2 38M undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one FORMUL 38M C29 H35 Cl1 N4 O2 S1 RESIDUE 38P 56 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 C10 CONECT C9 3 N1 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 H16 H16A H16B CONECT N17 3 C5 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 C30 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C29 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C27 C28 H29 H29A CONECT C30 4 C19 H30 H30A H30B CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 38P 56 HETNAM 38P 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-me HETNAM 2 38P thyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamid HETNAM 3 38P e FORMUL 38P C22 H26 N6 O2 RESIDUE 38R 48 CONECT C4 3 C5 N3 N1G CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C1U 4 C1T C01 H1U1 H1U2 CONECT C1T 4 C1U C1R C03 H1T CONECT C1R 3 C1T C1S N1Q CONECT C1S 3 C1R C1H H1S CONECT N1Q 2 C1R N1P CONECT N1P 3 N1Q C1H H1P CONECT C1H 3 C1S N1P N1G CONECT N1G 3 C4 C1H H1G CONECT C1Y 4 C01 C03 H1Y1 H1Y2 CONECT C2 3 N1 N3 N1I CONECT N1I 3 C2 C1J H1I CONECT C1J 3 N1I C1K C1O CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1O 3 C1J C1N H1O CONECT C1N 3 C1O C1M H1N CONECT C1M 3 C1L C1N C1V CONECT C1V 4 C1M C1Z H1V1 H1V2 CONECT C01 4 C1U C1Y H011 H012 CONECT C1Z 2 C1V N1A CONECT C03 4 C1T C1Y H031 H032 CONECT N1A 1 C1Z CONECT H5 1 C5 CONECT H1G 1 N1G CONECT H6 1 C6 CONECT H1U1 1 C1U CONECT H1U2 1 C1U CONECT H1T 1 C1T CONECT H011 1 C01 CONECT H012 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H1S 1 C1S CONECT H1P 1 N1P CONECT H1Y1 1 C1Y CONECT H1Y2 1 C1Y CONECT H1I 1 N1I CONECT H1O 1 C1O CONECT H1K 1 C1K CONECT H1N 1 C1N CONECT H1L 1 C1L CONECT H1V1 1 C1V CONECT H1V2 1 C1V END HET 38R 48 HETNAM 38R [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin- HETNAM 2 38R 2-yl}amino)phenyl]acetonitrile FORMUL 38R C20 H21 N7 RESIDUE 391 45 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 O28 CONECT O28 2 C31 C23 CONECT C23 3 O28 N22 C24 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 N26 CONECT C27 4 C25 H271 H272 H273 CONECT N26 2 C25 C21 CONECT C21 3 N22 N26 O17 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 391 45 HETNAM 391 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN HETNAM 2 391 OXY]-6-METHYLPYRIMIDINE FORMUL 391 C21 H16 N4 O4 RESIDUE 392 43 CONECT CAJ 3 CAT CAW H1 CONECT CAT 3 CAJ CLC CAI CONECT CLC 1 CAT CONECT CAI 3 CAT CAU H2 CONECT CAU 3 CAI CLD CAK CONECT CLD 1 CAU CONECT CAK 3 CAU CAW H3 CONECT CAW 3 CAJ CAK CAO CONECT CAO 4 CAW NAP H4 H5 CONECT NAP 3 CAO CAM H6 CONECT CAM 4 NAP CAL H8 H9 CONECT CAL 4 CAM CAN H10 H11 CONECT CAN 4 CAL NAQ H12 H13 CONECT NAQ 3 CAN CAS H14 CONECT CAS 3 NAQ OAA NAR CONECT OAA 1 CAS CONECT NAR 3 CAS CAX H15 CONECT CAX 3 NAR CAH CAV CONECT CAH 3 CAX CAF H16 CONECT CAF 3 CAH CAE H17 CONECT CAE 3 CAF CAG H18 CONECT CAG 3 CAE CAV H19 CONECT CAV 3 CAX CAG OAB CONECT OAB 2 CAV H20 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 CAK CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAP CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAQ CONECT H15 1 NAR CONECT H16 1 CAH CONECT H17 1 CAF CONECT H18 1 CAE CONECT H19 1 CAG CONECT H20 1 OAB END HET 392 43 HETNAM 392 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphe HETNAM 2 392 nyl)urea FORMUL 392 C17 H19 Cl2 N3 O2 RESIDUE 393 38 CONECT C1 3 N2 C5 C25 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT C5 3 C1 C6 H5 CONECT C6 3 C5 C7 C23 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O22 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CL1 C15 CONECT CL1 1 C13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 O20 O21 CONECT O20 2 C19 HO20 CONECT O21 1 C19 CONECT O22 1 C9 CONECT C23 3 C6 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C1 C24 H25 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 393 38 HETSYN 393 IDD393 HETNAM 393 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACE HETNAM 2 393 TIC ACID FORMUL 393 C16 H13 Cl1 N2 O6 RESIDUE 394 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 394 55 HETSYN 394 BMS270394 HETNAM 394 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8, HETNAM 2 394 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 394 C23 H26 F1 N1 O4 RESIDUE 395 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 395 55 HETSYN 395 BMS270395 HETNAM 395 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8, HETNAM 2 395 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 395 C23 H26 F1 N1 O4 RESIDUE 396 62 CONECT C26 4 C27 N4 H26 H26A CONECT C27 4 C26 C29 H27 H27A CONECT C29 4 C27 C25 H29 H29A CONECT C25 4 C29 N4 H25 H25A CONECT N4 3 C26 C25 C24 CONECT C24 4 N4 C23 H24 H24A CONECT C23 4 C24 N3 H23 H23A CONECT N3 3 C23 C22 HN3 CONECT C22 3 N3 O4 C20 CONECT O4 1 C22 CONECT C20 3 C22 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C16 C13 CONECT C16 3 C18 C15 N2 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 N2 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C13 3 C15 C14 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C4 C6 C2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 CL5 CONECT CL5 1 C8 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN3 1 N3 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 396 62 HETNAM 396 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-py HETNAM 2 396 rrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamid HETNAM 3 396 e FORMUL 396 C28 H25 Cl1 N4 O4 RESIDUE 397 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT O10 2 C3 C11 CONECT C11 3 O10 C12 C13 CONECT C12 3 C4 C11 H12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H24 1 O24 END HET 397 27 HETNAM 397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL FORMUL 397 C14 H10 O3 RESIDUE 398 94 CONECT O53 1 C42 CONECT C42 3 O53 N43 C1 CONECT N43 3 C42 C48 C44 CONECT C48 4 N43 C47 H481 H482 CONECT C47 3 C48 C49 C46 CONECT C49 3 C47 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C46 H52 CONECT C46 3 C47 C52 C45 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 N43 C45 H441 H442 CONECT C1 3 C42 C6 C2 CONECT C6 3 C1 N7 C5 CONECT N7 3 C6 N11 C8 CONECT N11 2 N7 C10 CONECT C10 3 N11 C12 C9 CONECT C12 3 C10 O22 N13 CONECT O22 1 C12 CONECT N13 3 C12 C18 C14 CONECT C18 4 N13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C9 3 C10 CL23 C8 CONECT CL23 1 C9 CONECT C8 3 N7 C9 C24 CONECT C24 4 C8 H241 H242 H243 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C25 CONECT C2 3 C1 C3 H2 CONECT C25 3 C3 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 S28 H27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 3 S28 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C37 C34 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 I41 C39 CONECT I41 1 C38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C34 H40 CONECT C34 3 C35 C40 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H4 1 C4 CONECT H27 1 N27 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H33 1 C33 END HET 398 94 HETNAM 398 N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinoli HETNAM 2 398 n-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylca HETNAM 3 398 rbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide FORMUL 398 C40 H41 Cl1 I1 N5 O5 S1 RESIDUE 39A 22 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 H9M1 H9M2 H9M3 CONECT N3 3 C4 C3M C2 CONECT C3M 4 N3 H3M1 H3M2 H3M3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H2 1 C2 END HET 39A 22 HETSYN 39A 3,9-DIMETHYLADENINE HETNAM 39A 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM FORMUL 39A C7 H10 N5 1+ RESIDUE 39B 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 H2'2 CONECT N4' 3 C4 H4'1 H4'2 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C5' 4 C5 C1C H5'1 H5'2 CONECT B4 4 C1C B5 B10 HB4 CONECT B9 4 B10 B12 HB9 HB9A CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB9 2 B8 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT HB8 1 B8 CONECT HB9A 1 B9 CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 39B 41 HETNAM 39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL) HETNAM 2 39B -6-METHYLPYRIMIDINE FORMUL 39B C8 H20 B9 N4 RESIDUE 39E 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 HA2 CONECT N4' 3 C4 HA1 HB2 CONECT C6' 4 C6 HC1 HD2 HE3 CONECT C5' 4 C5 C1C HB1 HC2 CONECT B4 4 C1C B5 B10 HB4 CONECT B9 4 B10 B12 HB9 HB9A CONECT H2'1 1 N2' CONECT HA2 1 N2' CONECT HA1 1 N4' CONECT HB2 1 N4' CONECT HB1 1 C5' CONECT HC2 1 C5' CONECT HC1 1 C6' CONECT HD2 1 C6' CONECT HE3 1 C6' CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB9 2 B8 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT HB8 1 B8 CONECT HB9A 1 B9 CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 39E 41 HETNAM 39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL) HETNAM 2 39E -6-METHYLPYRIMIDINE FORMUL 39E C8 H20 B9 N4 RESIDUE 39J 14 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 CL2 H2 CONECT O2 1 C1 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 H41C H42C H43C CONECT CL2 1 C2 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET 39J 14 HETNAM 39J (2S)-2-chlorobutanoic acid FORMUL 39J C4 H7 Cl1 O2 RESIDUE 39P 55 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 C10 CONECT C9 3 N1 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 H16 H16A H16B CONECT N17 3 C5 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 C32 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 3 N26 N28 C31 CONECT N28 2 C27 O29 CONECT O29 2 N28 C30 CONECT C30 3 O29 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 4 C19 H32 H32A H32B CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET 39P 55 HETNAM 39P 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5- HETNAM 2 39P methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxam HETNAM 3 39P ide FORMUL 39P C22 H23 N7 O3 RESIDUE 39Z 30 CONECT C3 3 C5 O4 N1 CONECT C5 3 C3 C7 C19 CONECT C6 3 C7 C11 N1 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C19 4 C5 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 C26 N22 CONECT O4 1 C3 CONECT N1 2 C3 C6 CONECT O12 2 C9 HO12 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N22 H24 CONECT N22 3 C21 C24 HN22 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO12 1 O12 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HN22 1 N22 END HET 39Z 30 HETNAM 39Z 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-O HETNAM 2 39Z NE FORMUL 39Z C14 H12 N2 O2 RESIDUE 3A1 83 CONECT C11 3 C7 O12 N13 CONECT C7 4 C11 C1 H7 H7A CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O12 1 C11 CONECT N13 3 C11 C15 HN13 CONECT C15 4 N13 C16 P33 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT P33 4 C15 O36 C37 OP3 CONECT O36 2 P33 HO36 CONECT C37 4 P33 C39 H37 H37A CONECT C39 4 C37 C40 C45 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C45 3 C39 O46 N48 CONECT O46 1 C45 CONECT OP3 1 P33 CONECT N48 3 C45 C50 HN48 CONECT C50 4 N48 C67 C52 H50 CONECT C67 3 C50 O68 N70 CONECT O68 1 C67 CONECT C52 4 C50 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 4 C54 N56 H55 H33 CONECT N56 3 C55 HN56 H35 CONECT N70 3 C67 C72 HN70 CONECT C72 4 N70 C79 C74 H72 CONECT C79 3 C72 O81 O80 CONECT O81 1 C79 CONECT O80 2 C79 HO80 CONECT C74 4 C72 O75 H74 H74A CONECT O75 2 C74 HO75 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 xxCONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HN48 1 N48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H33 1 C55 CONECT HN56 1 N56 CONECT H35 1 N56 CONECT HN70 1 N70 CONECT H72 1 C72 CONECT HO80 1 O80 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT HO75 1 O75 END HET 3A1 83 HETNAM 3A1 N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacety HETNAM 2 3A1 l)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D- HETNAM 3 3A1 serine FORMUL 3A1 C29 H41 N4 O8 P1 RESIDUE 3A2 87 CONECT N1 3 C2 HN1 H43 CONECT C2 4 N1 C3 H2 H44 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 C9 CONECT C6 4 N5 C10 C7 H6 CONECT C10 3 C6 O11 N12 CONECT O11 1 C10 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N5 C8 H9 H9A CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 P21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT P21 4 C13 O22 O23 C24 CONECT O22 2 P21 HO22 CONECT O23 1 P21 CONECT C24 4 P21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 C32 CONECT C29 4 N28 C33 C30 H29 CONECT C33 3 C29 O34 N35 CONECT O34 1 C33 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N28 C31 H32 H32A CONECT N35 3 C33 C36 HN35 CONECT C36 4 N35 C41 C37 H36 CONECT C41 3 C36 O43 O42 CONECT O43 1 C41 CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 H40 H40A H40B CONECT O42 2 C41 HO42 CONECT HN1 1 N1 CONECT H43 1 N1 CONECT H2 1 C2 CONECT H44 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 xxCONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HO42 1 O42 END HET 3A2 87 HETNAM 3A2 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethy HETNAM 2 3A2 l}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine FORMUL 3A2 C29 H44 N5 O8 P1 RESIDUE 3A3 38 CONECT O24 2 C11 H24 CONECT C11 3 O24 O14 C19 CONECT O14 1 C11 CONECT C19 4 C11 O17 H191 H192 CONECT O17 2 C19 C15 CONECT C15 3 O17 C10 C22 CONECT C10 3 C15 C3 H10 CONECT C22 3 C15 C8 H22 CONECT C8 3 C22 C4 H8 CONECT C4 3 C8 C3 C5 CONECT C3 3 C10 C4 C1 CONECT C1 3 C3 N6 C2 CONECT N6 2 C1 O23 CONECT O23 2 N6 H23 CONECT C2 3 C1 C9 C5 CONECT C9 3 C2 C16 H9 CONECT C5 3 C4 C2 C7 CONECT C7 3 C5 C21 H7 CONECT C21 3 C7 C16 H21 CONECT C16 3 C9 C21 O18 CONECT O18 2 C16 C20 CONECT C20 4 O18 C12 H201 H202 CONECT C12 3 C20 O25 O13 CONECT O25 2 C12 H25 CONECT O13 1 C12 CONECT H24 1 O24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H8 1 C8 CONECT H23 1 O23 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 O25 END HET 3A3 38 HETNAM 3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}D HETNAM 2 3A3 IACETIC ACID FORMUL 3A3 C17 H13 N1 O7 RESIDUE 3A5 26 CONECT CA 3 CB C N CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H22 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N C4 H3 CONECT N 2 CA C3 CONECT C4 3 C3 O4 O45 CONECT O4 1 C4 CONECT O45 2 C4 C5 CONECT C5 4 O45 H51 H52 H53 CONECT OXT 2 C HXO CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXO 1 OXT CONECT H22 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 3A5 26 HETNAM 3A5 (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT- HETNAM 2 3A5 2-ENOYL FORMUL 3A5 C8 H11 N1 O6 RESIDUE 3A6 51 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 2 C2 C6 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 N23 CONECT C15 3 C14 C16 N32 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 N23 CONECT N23 2 C14 C22 CONECT F24 1 C19 CONECT C25 3 C16 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 S28 H27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 H311 H312 H313 CONECT N32 3 C15 H321 H322 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 N27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 3A6 51 HETNAM 3A6 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-( HETNAM 2 3A6 METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE FORMUL 3A6 C23 H19 F1 N4 O3 S1 RESIDUE 3AA 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA HA1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H'4 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H'1 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H'2 CONECT O2B 2 C2B P2B CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B H0P2 CONECT O3X 2 P2B H0P3 CONECT C3B 4 C4B C2B O3B H'3 CONECT O3B 2 C3B HA3' CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HN1 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H15' H25' CONECT C4D 4 C5D O4D C3D HC4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N1N H1' CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HC2 CONECT C4N 3 C5N C3N HC4 CONECT C5N 3 C4N C6N HC5 CONECT C6N 3 N1N C5N HC6 CONECT C3N 3 C2N C4N N7N CONECT N7N 3 C3N HN71 HN72 xxCONECT HA1 1 O1A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H'4 1 C4B CONECT H'1 1 C1B CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H'2 1 C2B xxCONECT H0P2 1 O2X xxCONECT H0P3 1 O3X CONECT H'3 1 C3B CONECT HA3' 1 O3B xxCONECT HN1 1 O2N CONECT H15' 1 C5D CONECT H25' 1 C5D CONECT HC4' 1 C4D CONECT H3' 1 C3D CONECT HO3' 1 O3D CONECT H2' 1 C2D CONECT HO2' 1 O2D CONECT H1' 1 C1D CONECT HC2 1 C2N CONECT HC4 1 C4N CONECT HC5 1 C5N CONECT HC6 1 C6N CONECT HN71 1 N7N CONECT HN72 1 N7N END HET 3AA 75 HETSYN 3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN P HETSYN 2 3AA HOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYR HETSYN 3 3AA IDINIUM INNER SALT HETNAM 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL 3AA C20 H29 N7 O16 P3 1+ RESIDUE 3AB 18 CONECT N3 3 C3 HN3 HN3A CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C1' CONECT C1' 3 C1 O1' N1' CONECT O1' 1 C1' CONECT N1' 3 C1' HN1' HN1A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1' 1 N1' CONECT HN1A 1 N1' END HET 3AB 18 HETNAM 3AB 3-aminobenzamide FORMUL 3AB C7 H8 N2 O1 RESIDUE 3AC 37 CONECT O11 2 C11 C21 CONECT C11 3 O11 C12 C16 CONECT C12 3 C11 I12 C13 CONECT I12 1 C12 CONECT C13 3 C12 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C51 C16 CONECT C51 4 C15 H511 H512 H513 CONECT C16 3 C11 C15 C61 CONECT C61 4 C16 C62 H611 H612 CONECT C62 4 C61 H621 H622 H623 CONECT C21 3 O11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT N29 1 C29 CONECT C29 2 C28 N29 CONECT H14 1 N14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3AC 37 HETNAM 3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPY HETNAM 2 3AC RIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE FORMUL 3AC C17 H15 I1 N2 O2 RESIDUE 3AD 31 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 3AD 31 HETNAM 3AD 3'-DEOXYADENOSINE FORMUL 3AD C10 H13 N5 O3 RESIDUE 3AF 73 CONECT C1 4 C2 H34 H35 H36 CONECT C2 4 C1 C3 H37 H38 CONECT C3 4 C2 C4 H40 H39 CONECT C4 4 C3 C5 N6 H41 CONECT C5 4 C4 H43 H42 H44 CONECT N6 3 C4 C7 H45 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H47 H46 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H50 CONECT C13 3 C12 C14 H51 CONECT C10 3 C9 C11 H48 CONECT C11 3 C10 C14 H49 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 O18 C16 CONECT O18 2 C15 C19 CONECT C16 3 C15 C17 H52 CONECT C17 3 C16 C19 H53 CONECT C19 3 O18 C17 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H56 CONECT C24 3 C23 C25 H57 CONECT C21 3 C20 C22 H54 CONECT C22 3 C21 C25 H55 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H59 H58 CONECT N28 3 C26 C29 H60 CONECT C29 4 N28 C30 C31 H61 CONECT C30 4 C29 H63 H62 H64 CONECT C31 4 C29 C32 H66 H65 CONECT C32 4 C31 C33 H68 H67 CONECT C33 4 C32 H71 H69 H70 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C2 CONECT H40 1 C3 CONECT H39 1 C3 CONECT H41 1 C4 CONECT H43 1 C5 CONECT H42 1 C5 CONECT H44 1 C5 CONECT H45 1 N6 CONECT H7 1 C7 CONECT H47 1 N8 CONECT H46 1 N8 CONECT H50 1 C12 CONECT H51 1 C13 CONECT H48 1 C10 CONECT H49 1 C11 CONECT H52 1 C16 CONECT H53 1 C17 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H54 1 C21 CONECT H55 1 C22 CONECT H26 1 C26 CONECT H59 1 N27 CONECT H58 1 N27 CONECT H60 1 N28 CONECT H61 1 C29 CONECT H63 1 C30 CONECT H62 1 C30 CONECT H64 1 C30 CONECT H66 1 C31 CONECT H65 1 C31 CONECT H68 1 C32 CONECT H67 1 C32 CONECT H71 1 C33 CONECT H69 1 C33 CONECT H70 1 C33 END HET 3AF 73 HETNAM 3AF 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL 3AF C28 H40 N4 O1 RESIDUE 3AG 37 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C4 3 C2 C5 HC4 CONECT O1 1 P1 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 N1 HC61 HC62 CONECT N1 3 C6 C7 C9 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 C7 O2 HC81 HC82 CONECT C9 4 N1 HC91 HC92 HC93 CONECT O2 2 C8 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 P2 CONECT O4 1 P1 CONECT P2 4 O3 O5 O6 O7 CONECT O5 1 P2 CONECT O6 1 P2 CONECT O7 1 P2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 END HET 3AG 37 HETSYN 3AG 3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE HETNAM 3AG 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHA HETNAM 2 3AG TE FORMUL 3AG C9 H18 N1 O7 P2 3- RESIDUE 3AH 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N3A CONECT N4 2 C3 C5 CONECT C5 3 NE2 N1 N4 CONECT N3A 3 C3 HN31 HN32 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN1 1 N1 CONECT HN31 1 N3A CONECT HN32 1 N3A CONECT HXT 1 OXT END HET 3AH 28 HETNAM 3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE FORMUL 3AH C8 H11 N7 O2 RESIDUE 3AI 70 CONECT O 1 C1 CONECT C1 3 O CA1 N2 CONECT N1 3 CA1 C HN1 CONECT SD 2 CE CG1 CONECT CE 4 SD HE HEA HEB CONECT CA1 4 C1 N1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 SD CB1 HG1 HG1A CONECT C 4 N1 CA H HA CONECT N 3 CA HN HNA CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O1 N3 CONECT O1 1 C2 CONECT CB2 4 CA2 HB2 HB2A HB2B CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O2 OXT CONECT O2 1 C3 CONECT CB3 4 CA3 CG2 CG3 HB3 CONECT CG2 4 CB3 CD3 HG2 HG2A CONECT CG3 4 CB3 HG3 HG3A HG3B CONECT CD3 4 CG2 HD3 HD3A HD3B CONECT OXT 2 C3 H38 CONECT HN1 1 N1 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 CONECT H38 1 OXT END HET 3AI 70 HETNAM 3AI N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L- HETNAM 2 3AI isoleucine FORMUL 3AI C23 H38 N4 O4 S1 RESIDUE 3AL 17 CONECT C4 4 C5 N9 N3 H4 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 HN9 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 3AL 17 HETSYN 3AL (S)-ALLANTOIN HETNAM 3AL 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA FORMUL 3AL C4 H6 N4 O3 RESIDUE 3AM 37 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O3' CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 P C3' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 3AM 37 HETSYN 3AM 3'-AMP HETNAM 3AM [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydro HETNAM 2 3AM xymethyl)oxolan-3-yl] dihydrogen phosphate FORMUL 3AM C10 H14 N5 O7 P1 RESIDUE 3AN 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' HC'3 CONECT N3' 3 C3' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' HC'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 HC'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA1 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC'4 1 C4' CONECT HC'3 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' CONECT HC'2 1 C2' CONECT HO'2 1 O2' CONECT HC'1 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 END HET 3AN 43 HETNAM 3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE FORMUL 3AN C10 H16 N6 O9 P2 RESIDUE 3AO 19 CONECT CAA 4 CAH HAA HAAA HAAB CONECT NAB 3 CAI HNAB HNAA CONECT OAC 1 CAH CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAI CAJ HAG CONECT CAH 3 CAA OAC CAJ CONECT CAI 3 NAB CAE CAG CONECT CAJ 3 CAF CAG CAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 3AO 19 HETNAM 3AO 1-(3-aminophenyl)ethanone FORMUL 3AO C8 H9 N1 O1 RESIDUE 3AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N3 3 C3 HN31 HN32 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 3AP 14 HETNAM 3AP 3-AMINOPYRIDINE FORMUL 3AP C5 H7 N2 1+ RESIDUE 3AR 36 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ C1 HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C1 4 NH1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HXT 1 OXT END HET 3AR 36 HETNAM 3AR N-OMEGA-PROPYL-L-ARGININE FORMUL 3AR C9 H21 N4 O2 1+ RESIDUE 3AS 46 CONECT C1 3 C2 C20 O29 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C26 CONECT C4 3 C3 O5 C19 CONECT O5 2 C4 C6 CONECT C6 4 O5 C8 C15 H6 CONECT C8 3 C6 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT C15 4 C6 C17 C25 H15 CONECT C17 4 C15 C19 C21 H17 CONECT C19 3 C4 C17 C20 CONECT C20 3 C1 C19 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 F23 F24 C25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT C25 4 C15 C22 H251 H252 CONECT C26 4 C3 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT O29 2 C1 H29 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 O29 END HET 3AS 46 HETNAM 3AS (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methox HETNAM 2 3AS ymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8- HETNAM 3 3AS ol FORMUL 3AS C20 H20 F2 O4 RESIDUE 3AT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 3AT 46 HETSYN 3AT CORDYCEPIN TRIPHOSPHATE HETNAM 3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 3AT C10 H16 N5 O12 P3 RESIDUE 3AU 48 CONECT P 4 O5' OP1 OP2 O11 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 N3 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 N40 H12 CONECT C13 3 C12 O30 O31 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O30 1 C13 CONECT O31 2 C13 H18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT N40 3 C12 HN40 HN4A CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN40 1 N40 CONECT HN4A 1 N40 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O11 2 P H20 CONECT H18 1 O31 xxCONECT H19 1 OP2 xxCONECT H20 1 O11 END HET 3AU 48 HETSYN 3AU None HETNAM 3AU 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen HETNAM 2 3AU phosphate) FORMUL 3AU C13 H20 N3 O11 P1 RESIDUE 3AW 16 CONECT N1 2 C6 C2 CONECT C6 3 N1 C5 NAA CONECT C5 4 C6 H51C H52C H53C CONECT NAA 2 C6 CAI CONECT C2 3 N1 NAH N3 CONECT CAI 3 NAA NAH NAI CONECT NAH 2 C2 CAI CONECT NAI 3 CAI HAI1 HAI2 CONECT N3 3 C2 H31N H32N CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 3AW 16 HETSYN 3AW ACETOGUANAMINE HETNAM 3AW 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL 3AW C4 H7 N5 RESIDUE 3AX 11 CONECT N2 3 C1 H1 H2 CONECT C1 3 N2 N1 C2 CONECT N1 3 C1 N3 H3 CONECT N3 2 N1 C3 CONECT C3 3 N3 C2 H4 CONECT C2 3 C1 C3 H5 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C2 END HET 3AX 11 HETSYN 3AX 3-Aminopyrazole HETNAM 3AX 1H-pyrazol-5-amine FORMUL 3AX C3 H5 N3 RESIDUE 3AY 16 CONECT NAA 3 C6 HAA1 HAA2 CONECT C6 3 NAA C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAH N3 CONECT NAH 3 C2 HAH1 HAH2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAI CONECT NAI 3 C4 HAI1 HAI2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT H5 1 C5 CONECT HAH1 1 NAH CONECT HAH2 1 NAH CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 3AY 16 HETNAM 3AY PYRIMIDINE-2,4,6-TRIAMINE FORMUL 3AY C4 H7 N5 RESIDUE 3AZ 20 CONECT C 3 O C3 OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 4 N C1 HA HAA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HAA 1 CA CONECT HXT 1 OXT END HET 3AZ 20 HETNAM 3AZ 3-(aminomethyl)benzoic acid FORMUL 3AZ C8 H9 N1 O2 RESIDUE 3B3 33 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C4B C1A CONECT C4B 3 C4A N5 C8A CONECT N5 3 C4B C6 H5 CONECT C6 4 N5 CB H6C1 H6C2 CONECT C8A 3 C4B C9 H8A CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A N1 CONECT C1A 3 C1 C4A C10 CONECT CB 4 C6 CA O16 HB CONECT CA 4 CB N HAC1 HAC2 CONECT N 3 CA HN1 HN2 CONECT O 1 N1 CONECT OXT 1 N1 CONECT N1 3 C10 O OXT CONECT O16 2 CB H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HB 1 CB CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H16 1 O16 END HET 3B3 33 HETNAM 3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL FORMUL 3B3 C12 H14 N4 O3 RESIDUE 3B4 33 CONECT CAJ 4 CAH CAP HAJ HAJA CONECT CAH 4 CAJ CAG HAH HAHA CONECT CAG 4 CAH CAI HAG HAGA CONECT CAI 4 CAG CAK HAI HAIA CONECT CAK 4 CAI CAP HAK HAKA CONECT CAP 4 CAJ CAK NAL HAP CONECT NAL 3 CAP CAN HNAL CONECT CAN 3 NAL CAE CAO CONECT CAE 3 CAN CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAF HAD CONECT CAF 3 CAD CAO HAF CONECT CAO 3 CAN CAF CAM CONECT CAM 3 CAO OAB OAA CONECT OAB 2 CAM HOAB CONECT OAA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAP 1 CAP CONECT HNAL 1 NAL CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HOAB 1 OAB END HET 3B4 33 HETNAM 3B4 2-(cyclohexylamino)benzoic acid FORMUL 3B4 C13 H17 N1 O2 RESIDUE 3B6 39 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 I7 C3 CONECT I7 1 C4 CONECT C3 3 C4 C8 C2 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N9 CONECT N9 3 C6 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 C12 C13 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C16 CONECT C16 3 O14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C22 2 C19 N22 CONECT N22 1 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 3B6 39 HETNAM 3B6 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydr HETNAM 2 3B6 oxy-2-methylpropanamide FORMUL 3B6 C18 H14 I1 N3 O3 RESIDUE 3B8 28 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 C8 CONECT C1 3 C6 C2 O7 CONECT O11 1 C20 CONECT C4 3 C5 C3 F9 CONECT O7 2 C1 C17 CONECT C8 3 C2 O10 C16 CONECT F9 1 C4 CONECT O10 1 C8 CONECT N12 3 C20 HN12 HN1A CONECT C13 3 C14 N18 N19 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 C17 CONECT C17 3 O7 C16 N18 CONECT N18 2 C13 C17 CONECT N19 3 C13 HN19 HN1B CONECT C20 3 O11 N12 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT HN1B 1 N19 END HET 3B8 28 HETSYN 3B8 2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-ca HETSYN 2 3B8 rboxylic acid amide HETNAM 3B8 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-car HETNAM 2 3B8 boxamide FORMUL 3B8 C13 H8 F1 N3 O3 RESIDUE 3B9 56 CONECT C15 3 C14 C16 H15 CONECT C1 3 N1 N2 N4 CONECT C2 3 C4 N1 N5 CONECT C3 3 C4 N2 N3 CONECT C8 4 C7 C9 C10 C11 CONECT C4 3 C2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N3 CONECT C9 4 C8 N6 H9 H9A CONECT N1 2 C1 C2 CONECT N2 2 C1 C3 CONECT N3 2 C3 C7 CONECT N4 3 C1 HN4 HN4A CONECT N5 3 C2 HN5 HN5A CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT N6 3 C9 C12 HN6 CONECT C12 3 N6 O1 C13 CONECT O1 1 C12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C15 C13 H14 CONECT C16 3 C15 C17 O2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O2 2 C16 C19 CONECT C19 3 O2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 3B9 56 HETNAM 3B9 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylp HETNAM 2 3B9 ropyl]-4-phenoxybenzamide FORMUL 3B9 C24 H24 N6 O2 RESIDUE 3BA 48 CONECT N1 2 C4 C1 CONECT C3 3 C5 C2 H3 CONECT N2 2 C7 C6 CONECT C4 3 N1 C5 N3 CONECT C9 4 C8 H9 H9A H9B CONECT C8 4 C9 C7 C10 C11 CONECT C7 3 N2 C8 N3 CONECT C6 3 N2 C5 N6 CONECT C5 3 C3 C4 C6 CONECT C10 4 C8 H10 H10A H10B CONECT C12 3 C2 O1 N5 CONECT C13 4 C14 N6 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C17 N7 CONECT C16 3 N7 N8 H16 CONECT C17 3 C15 N8 H17 CONECT C1 3 N1 C2 N4 CONECT C2 3 C3 C12 C1 CONECT N3 2 C4 C7 CONECT N4 3 C1 HN4 HN4A CONECT C11 4 C8 H11 H11A H11B CONECT O1 1 C12 CONECT N5 3 C12 HN5 HN5A CONECT N6 3 C6 C13 HN6 CONECT N7 2 C15 C16 CONECT N8 3 C16 C17 HN8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN6 1 N6 CONECT HN8 1 N8 END HET 3BA 48 HETNAM 3BA 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amin HETNAM 2 3BA o}pyrido[2,3-d]pyrimidine-6-carboxamide FORMUL 3BA C17 H22 N8 O1 RESIDUE 3BB 13 CONECT BR1 1 C2 CONECT C1 3 C2 H11 H12 CONECT C2 3 BR1 C1 C3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 END HET 3BB 13 HETSYN 3BB 3-BROMO-3-BUTEN-1-OL HETNAM 3BB 3-BROMOBUT-3-EN-1-OL FORMUL 3BB C4 H7 Br1 O1 RESIDUE 3BC 108 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C39 CONECT O34 1 C39 CONECT N35 3 C36 C39 HN35 CONECT C36 4 N35 C37 H361 H362 CONECT C37 3 C36 O38 N40 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT N40 3 C37 C41 HN40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 N50 CONECT O49 1 C48 CONECT N50 3 C48 C51 C52 CONECT C51 4 N50 H511 H512 H513 CONECT C52 4 N50 H521 H522 H523 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 3BC 108 HETSYN 3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A HETSYN 2 3BC RGININE-N-PHENYLAMIDE HETNAM 3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPRO HETNAM 2 3BC PYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9, HETNAM 3 3BC 12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3. HETNAM 4 3BC 1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE FORMUL 3BC C38 H56 N6 O8 RESIDUE 3BD 55 CONECT C12 3 O1 C2 N5 CONECT C13 4 C14 N6 H13 H13A CONECT C8 4 C9 C10 C11 C7 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C14 4 C13 N7 H14 H14A CONECT C15 4 N7 C16 H15 H15A CONECT O1 1 C12 CONECT N3 2 C4 C7 CONECT C1 3 C2 N1 N4 CONECT C2 3 C12 C1 C3 CONECT C3 3 C2 C5 H3 CONECT C4 3 N3 N1 C5 CONECT C7 3 C8 N3 N2 CONECT N1 2 C1 C4 CONECT N2 2 C7 C6 CONECT C5 3 C3 C4 C6 CONECT C6 3 N2 C5 N6 CONECT N4 3 C1 HN4 HN4A CONECT N5 3 C12 HN5 HN5A CONECT N6 3 C13 C6 C16 CONECT N7 3 C14 C15 C17 CONECT C16 4 C15 N6 H16 H16A CONECT C17 3 N7 N8 N9 CONECT N8 2 C17 C18 CONECT C18 3 N8 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N9 H20 CONECT N9 2 C17 C20 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 3BD 55 HETNAM 3BD 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl) HETNAM 2 3BD pyrido[2,3-d]pyrimidine-6-carboxamide FORMUL 3BD C20 H25 N9 O1 RESIDUE 3BE 31 CONECT CAK 3 CAP CAU HAK CONECT CAP 3 CAK BRAD CAI CONECT BRAD 1 CAP CONECT CAI 3 CAP CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAU HAJ CONECT CAU 3 CAK CAJ CAO CONECT CAO 3 CAU OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAT HAG CONECT CAT 3 CAG CAL CAS CONECT CAL 3 CAT CAQ HAL CONECT CAQ 3 CAL BRAE CAR CONECT BRAE 1 CAQ CONECT CAR 3 CAQ OAB CAV CONECT OAB 2 CAR HOAB CONECT CAV 3 CAR BRAF CAS CONECT BRAF 1 CAV CONECT CAS 3 CAT CAV OAC CONECT OAC 2 CAS HOAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 3BE 31 HETNAM 3BE 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy HETNAM 2 3BE lidene]benzohydrazide FORMUL 3BE C14 H9 Br3 N2 O3 RESIDUE 3BH 34 CONECT O15 2 C8 HO15 CONECT C8 4 O15 C14 C3 H8 CONECT C14 4 C8 O19 C13 H14 CONECT O19 2 C14 HO19 CONECT C13 4 C14 C18 O7 H13 CONECT C18 4 C13 O20 H18 H18A CONECT O20 2 C18 HO20 CONECT O7 2 C13 C3 CONECT C3 4 C8 O7 N1 H3 CONECT N1 3 C3 C2 C4 CONECT C2 3 N1 N6 C5 CONECT N6 2 C2 C12 CONECT C12 3 N6 N16 H12 CONECT N16 2 C12 C11 CONECT C11 3 N16 N17 C5 CONECT N17 3 C11 HN17 HN1A CONECT C5 3 C2 C11 N9 CONECT N9 2 C5 C4 CONECT C4 3 N1 N9 N10 CONECT N10 3 C4 HN10 HN1B CONECT HO15 1 O15 CONECT H8 1 C8 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO20 1 O20 CONECT H3 1 C3 CONECT H12 1 C12 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN10 1 N10 CONECT HN1B 1 N10 END HET 3BH 34 HETSYN 3BH 8-aminoadenosine HETNAM 3BH (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethy HETNAM 2 3BH l)oxolane-3,4-diol FORMUL 3BH C10 H14 N6 O4 RESIDUE 3BI 74 CONECT N1 3 C HN1 HN1A CONECT C2 3 N4 C5 C1 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 N5 C3 H4 CONECT N5 2 C4 C5 CONECT C6 4 N6 C3 H6 H6A CONECT C7 4 N6 H7 H7A H7B CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 N6 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C14 3 O N7 C8 CONECT C15 4 C16 C17 N7 H15 CONECT C16 3 C15 O1 O2 CONECT C 3 N1 N N2 CONECT O 1 C14 CONECT N 2 C C5 CONECT O1 2 C16 H29 CONECT O2 1 C16 CONECT O8 1 P CONECT P 4 O8 O7 C19 C18 CONECT O7 2 P H28 CONECT C19 4 P C20 H19 H19A CONECT C20 4 C19 C24 C21 H20 CONECT C24 3 C20 O6 O5 CONECT O6 1 C24 CONECT O5 2 C24 H30 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 O4 O3 CONECT O4 2 C23 H27 CONECT O3 1 C23 CONECT C18 4 P C17 H18 H18A CONECT C17 4 C15 C18 H17 H17A CONECT N7 3 C14 C15 HN7 CONECT C8 3 C9 C13 C14 CONECT C10 3 C9 C11 H10 CONECT N6 3 C6 C7 C11 CONECT C3 3 C4 C6 N4 CONECT N4 2 C2 C3 CONECT C5 3 C2 N5 N CONECT C1 3 C2 N3 N2 CONECT N2 2 C C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H27 1 O4 xxCONECT H28 1 O7 CONECT H29 1 O1 CONECT H30 1 O5 CONECT H7B 1 C7 END HET 3BI 74 HETNAM 3BI (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteri HETNAM 2 3BI din-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}pro HETNAM 3 3BI pyl](hydroxy)phosphoryl]methyl}pentanedioic acid FORMUL 3BI C25 H31 N8 O9 P1 RESIDUE 3BK 47 CONECT C18 3 C19 C17 H18 CONECT C19 3 C18 CL28 C20 CONECT CL28 1 C19 CONECT C20 3 C19 CL29 C21 CONECT CL29 1 C20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C18 C22 C16 CONECT C16 4 C17 N15 H16 H16A CONECT N15 3 C16 C6 HN15 CONECT C6 3 N15 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 C4 C9 CONECT C4 3 C8 N27 N1 CONECT N27 3 C4 HN27 HN2A CONECT N1 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N5 CONECT N5 3 C6 C9 C10 CONECT C10 4 N5 O11 C14 H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C23 C13 H12 CONECT C23 4 C12 O26 H23 H23A CONECT O26 2 C23 HO26 CONECT C13 4 C12 O25 C14 H13 CONECT O25 2 C13 HO25 CONECT C14 4 C10 C13 O24 H14 CONECT O24 2 C14 HO24 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN15 1 N15 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO26 1 O26 CONECT H13 1 C13 CONECT HO25 1 O25 CONECT H14 1 C14 CONECT HO24 1 O24 END HET 3BK 47 HETSYN 3BK 8-[(3,4-dichlorobenzyl)amino]adenosine HETNAM 3BK (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methyla HETNAM 2 3BK mino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol FORMUL 3BK C17 H18 Cl2 N6 O4 RESIDUE 3BM 40 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 I23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 CL24 CONECT N07 3 C01 C08 HN07 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F26 CONECT C13 3 C08 C12 F25 CONECT C14 3 C09 N15 O16 CONECT N15 3 C14 O17 HN15 CONECT O16 1 C14 CONECT O17 2 N15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 O22 H20 H20A CONECT O21 2 C19 HO21 CONECT O22 2 C20 HO22 CONECT I23 1 C04 CONECT CL24 1 C06 CONECT F25 1 C13 CONECT F26 1 C12 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HN07 1 N07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 END HET 3BM 40 HETNAM 3BM 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxy HETNAM 2 3BM propyl]oxy}-3,4-difluorobenzamide FORMUL 3BM C16 H14 Cl1 F2 I1 N2 O4 RESIDUE 3BN 71 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C1 C2 H31 H32 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 H81 H82 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 O4 C22 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C17 C21 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 H231 H232 H233 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C24 C28 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3BN 71 HETNAM 3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HY HETNAM 2 3BN DROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE FORMUL 3BN C29 H33 N3 O5 S1 RESIDUE 3BP 78 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H1 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C20 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C7 H11A H12A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 3 C26 HN21 HN22 CONECT C11 3 C7 C6 H11 CONECT C7 3 C1 C11 C3 CONECT C3 3 C7 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C13 3 C4 C6 C21 CONECT C6 3 C11 C13 H6 CONECT C12 3 C10 C29 H12 CONECT C10 3 C12 C21 H10 CONECT C21 3 C13 C10 C27 CONECT C27 3 C21 C14 H27 CONECT C14 3 C27 C29 H14 CONECT C29 3 C12 C14 H29 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H1 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H29 1 C29 END HET 3BP 78 HETNAM 3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO HETNAM 2 3BP )-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAM HETNAM 3 3BP IDE) FORMUL 3BP C30 H36 N6 O5 S1 RESIDUE 3BR 11 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET 3BR 11 HETNAM 3BR 1-BROMOPROPANE FORMUL 3BR C3 H7 Br1 RESIDUE 3BS 51 CONECT CAQ 4 CAR CAP HAQ HAQA CONECT CAR 4 CAQ CAS CAH NAX CONECT CAS 4 CAR HAS HASA HASB CONECT CAH 4 CAR HAH HAHA HAHB CONECT NAX 3 CAR OAY CAW CONECT OAY 2 NAX HOAY CONECT CAW 4 NAX CAV CAZ CAU CONECT CAV 4 CAW HAV HAVA HAVB CONECT CAZ 4 CAW HAZ HAZA HAZB CONECT CAU 4 CAW CAP HAU HAUA CONECT CAP 4 CAQ CAU NAO HAP CONECT NAO 3 CAP CAN HNAO CONECT CAN 3 NAO SAT NAM CONECT SAT 1 CAN CONECT NAM 3 CAN CAL HNAM CONECT CAL 3 NAM CAF CAK CONECT CAF 3 CAL CAE CLAG CONECT CAE 3 CAF CAD HAE CONECT CLAG 1 CAF CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAD HAJ CONECT CAD 3 CAE CAJ SAC CONECT SAC 4 CAD OAI OAA NAB CONECT OAI 1 SAC CONECT OAA 1 SAC CONECT NAB 3 SAC HNAB HNAA CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HOAY 1 OAY CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAP 1 CAP CONECT HNAO 1 NAO CONECT HNAM 1 NAM CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET 3BS 51 HETSYN 3BS (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2 HETSYN 2 3BS ,2,6,6-tetramethylpiperidin-1-yl)oxidanyl HETNAM 3BS 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4- HETNAM 2 3BS yl)carbamothioyl]amino}benzenesulfonamide FORMUL 3BS C16 H25 Cl1 N4 O3 S2 RESIDUE 3BT 36 CONECT CA 4 CB S HCA1 HCA2 CONECT CB 4 CA C1 HCB1 HCB2 CONECT N1 3 C HN11 HN12 CONECT N2 2 C HN21 CONECT C 3 N1 N2 S CONECT S 2 CA C CONECT C3 3 C2 C4 CD CONECT C2 3 C3 C1 H21 CONECT C1 3 CB C2 C6 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C3 C5 H41 CONECT CC 4 CD S' HCC1 HCC2 CONECT CD 4 C3 CC HCD1 HCD2 CONECT N1' 3 C' H1'1 H1'2 CONECT N2' 2 C' HN2' CONECT C' 3 N1' N2' S' CONECT S' 2 CC C' CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT H21 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN2' 1 N2' END HET 3BT 36 HETSYN 3BT S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA HETNAM 3BT 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}- HETNAM 2 3BT ISOTHIOUREA FORMUL 3BT C12 H18 N4 S2 RESIDUE 3BZ 15 CONECT CL3 1 C3 CONECT C3 3 CL3 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O2 O1 CONECT O2 1 C CONECT O1 2 C H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 O1 END HET 3BZ 15 HETNAM 3BZ 3-chlorobenzoate FORMUL 3BZ C7 H5 Cl1 O2 RESIDUE 3C3 35 CONECT N16 3 C8 H161 H162 CONECT C8 3 N16 N10 C4 CONECT N10 3 C8 O14 H10 CONECT O14 2 N10 N12 CONECT N12 3 O14 C4 H12 CONECT C4 3 C8 N12 C1 CONECT C1 3 C4 N3 N7 CONECT N3 2 C1 C2 CONECT N7 3 C1 C18 N5 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT N5 2 N7 C2 CONECT C2 3 N3 N5 C6 CONECT C6 3 C2 N13 C9 CONECT N13 3 C6 O15 H13 CONECT O15 2 N13 N11 CONECT N11 3 O15 C9 H11 CONECT C9 3 C6 N11 N17 CONECT N17 3 C9 H171 H172 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT H171 1 N17 CONECT H172 1 N17 END HET 3C3 35 HETNAM 3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYD HETNAM 2 3C3 RO-1,2,5-OXADIAZOL-3-AMINE) FORMUL 3C3 C9 H15 N9 O2 RESIDUE 3C4 19 CONECT O2 1 C CONECT C 3 O2 O1 CG CONECT O1 2 C HO1 CONECT CG 4 C CA HG1 HG2 CONECT CA 3 CG CD2 CD1 CONECT CD2 3 CA CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CL 1 CE1 CONECT CE1 3 CZ CL CD1 CONECT CD1 3 CA CE1 HD1 CONECT HO1 1 O1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HD1 1 CD1 END HET 3C4 19 HETNAM 3C4 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID FORMUL 3C4 C8 H7 Cl1 O3 RESIDUE 3CA 26 CONECT O1 1 C9 CONECT C9 3 O1 O91 C8 CONECT O91 2 C9 H91 CONECT C8 3 C9 C10 C7 CONECT C10 3 C8 O10 C11 CONECT O10 2 C10 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C7 C3 CONECT C7 3 C8 C13 H7 CONECT C3 3 C13 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 CL C5 CONECT CL 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C2 C6 H1 CONECT H91 1 O91 CONECT H10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H1 1 C1 END HET 3CA 26 HETNAM 3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACI HETNAM 2 3CA D FORMUL 3CA C13 H8 Cl2 O3 RESIDUE 3CB 78 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H2 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C20 N5 N3 CONECT N5 3 C2 HN51 HN52 CONECT N3 2 C2 HN3 CONECT C1 4 C4 C5 C3 H1 CONECT C4 4 C1 C6 H41 H42 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C6 4 C4 H61 H62 H63 CONECT C8 3 C9 C7 C13 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C10 C14 CONECT C10 3 C12 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C13 3 C8 C11 H13 CONECT N2 3 C26 HN21 HN22 CONECT C14 3 C12 O2 O5 CONECT O2 2 C14 HO2 CONECT O5 1 C14 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H2 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET 3CB 78 HETSYN 3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMO HETSYN 2 3CB YL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-B HETSYN 3 3CB ENZOIC ACID HETNAM 3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(I HETNAM 2 3CB MINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE FORMUL 3CB C27 H37 N7 O6 S1 RESIDUE 3CC 49 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C4 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 H8 CONECT C9 4 C5 C8 H91 H92 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C8 C10 HN2 CONECT C10 3 N2 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 3CC 49 HETNAM 3CC N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2- HETNAM 2 3CC propylpentanamide FORMUL 3CC C17 H26 N2 O3 S1 RESIDUE 3CD 73 CONECT O1A 2 PA H1A CONECT PA 4 O1A O2A O3 O5B CONECT O2A 1 PA CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H2N CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D C3D O4D H4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HA CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HB CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1N H1D CONECT N1N 3 C1D C6N C2N CONECT C6N 3 N1N C5N H6N CONECT C5N 3 C6N C4N H5N CONECT C4N 3 C5N C3N H4N CONECT C2N 3 N1N C3N HC CONECT C3N 3 C4N C2N C7N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N CL1 H89 H8N CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HD CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HE CONECT C1B 4 C2B O4B N9A H1B CONECT O4B 2 C4B C1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H66 H67 CONECT CL1 1 C8N CONECT H89 1 C8N xxCONECT H1A 1 O1A xxCONECT H2N 1 O2N CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HA 1 O3D CONECT H2D 1 C2D CONECT HB 1 O2D CONECT H1D 1 C1D CONECT H6N 1 C6N CONECT HC 1 C2N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H8N 1 C8N CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HD 1 O3B CONECT H2B 1 C2B CONECT HE 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H66 1 N6A CONECT H67 1 N6A END HET 3CD 73 HETSYN 3CD 3-CAPAD HETNAM 3CD 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE FORMUL 3CD C22 H28 Cl1 N6 O14 P2 1+ RESIDUE 3CE 14 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT CL1 1 C3 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 CL1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 3CE 14 HETNAM 3CE 3-chlorobenzene-1,2-diol FORMUL 3CE C6 H5 Cl1 O2 RESIDUE 3CF 24 CONECT C 3 OXT CA O CONECT N 3 CA HN HNA CONECT OXT 2 C HXT CONECT C1 2 N1 CE1 CONECT N1 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 C1 CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET 3CF 24 HETNAM 3CF 3-cyano-L-phenylalanine FORMUL 3CF C10 H10 N2 O2 RESIDUE 3CH 13 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 CL CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C6 C2 OH CONECT OH 2 C1 HO CONECT CL 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HO 1 OH END HET 3CH 13 HETNAM 3CH 3-CHLOROPHENOL FORMUL 3CH C6 H5 Cl1 O1 RESIDUE 3CL 12 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CL5 H41 H42 CONECT CL5 1 C4 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET 3CL 12 HETNAM 3CL 3-CHLOROPROPANOL FORMUL 3CL C3 H7 Cl1 O1 RESIDUE 3CM 70 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O1 2 C1 C40 CONECT O4 2 C4 HO4 CONECT C10 4 C20 O10 O50 H10 CONECT C20 4 C10 C30 O20 H20 CONECT C30 4 C20 C40 O30 H30 CONECT C40 4 O1 C30 C50 H40 CONECT C50 4 C40 C60 O50 H50 CONECT C60 4 C50 O60 H601 H602 CONECT O10 2 C10 C11 CONECT O20 2 C20 HO20 CONECT O30 2 C30 HO30 CONECT O50 2 C10 C50 CONECT O60 2 C60 HO60 CONECT C11 4 O10 C21 H111 H112 CONECT C21 4 C11 C31 H211 H212 CONECT C31 4 C21 C12 H311 H312 CONECT C12 4 C31 C22 C62 H12 CONECT C22 4 C12 C32 H6 H22 CONECT C32 4 C22 C42 H7 H32 CONECT C42 4 C32 C52 H421 H422 CONECT C52 4 C42 C62 H8 H52 CONECT C62 4 C12 C52 H9 H62 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H12 1 C12 CONECT H6 1 C22 CONECT H7 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H8 1 C52 CONECT H9 1 C62 CONECT H50 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT HO60 1 O60 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H52 1 C52 CONECT H62 1 C62 END HET 3CM 70 HETSYN 3CM CYMAL-3 HETNAM 3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL HETNAM 2 3CM UCOPYRANOSIDE FORMUL 3CM C21 H38 O11 RESIDUE 3CN 13 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB ND HC1 HC2 CONECT ND 3 CC HND1 HND2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HND1 1 ND CONECT HND2 1 ND END HET 3CN 13 HETNAM 3CN 3-AMINOPROPANE FORMUL 3CN C3 H9 N1 RESIDUE 3CO 1 END HET 3CO 1 HETNAM 3CO COBALT (III) ION FORMUL 3CO Co1 3+ RESIDUE 3CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HOS5 1 OS5 END HET 3CP 96 HETNAM 3CP 3-CARBOXYPROPYL-COENZYME A FORMUL 3CP C25 H42 N7 O18 P3 S1 RESIDUE 3CS 80 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N26 CONECT C10 4 C9 O27 H101 H102 CONECT C11 3 C12 C13 O27 CONECT C12 3 C11 C16 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C12 C15 C28 CONECT C19 3 C20 C18 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT C22 3 C24 C23 H22 CONECT C24 3 C21 C22 I25 CONECT N26 2 C9 C6 CONECT C30 4 C33 C29 H301 H302 CONECT C31 4 C33 H311 H312 H313 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 C30 C31 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N26 C5 CONECT N17 3 C15 C18 C36 CONECT C18 4 C19 N17 H181 H182 CONECT C23 3 C19 C22 H23 CONECT I25 1 C24 CONECT O27 2 C10 C11 CONECT C28 3 C16 C29 C36 CONECT C29 3 C30 C28 O35 CONECT O35 1 C29 CONECT C36 3 N17 C28 C37 CONECT C37 4 C36 C40 H371 H372 CONECT C38 4 C40 H381 H382 H383 CONECT C39 4 C40 H391 H392 H393 CONECT C40 4 C37 C38 C39 C41 CONECT C41 3 C40 O42 O43 CONECT O42 1 C41 CONECT O43 2 C41 HO43 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO43 1 O43 END HET 3CS 80 HETNAM 3CS 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLI HETNAM 2 3CS N-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACI HETNAM 3 3CS D FORMUL 3CS C36 H37 I1 N2 O4 RESIDUE 3CU 29 CONECT O7 2 C7 H7 CONECT C7 4 O7 C7A C6 HA CONECT C7A 4 C7 C1 N4 H7A CONECT C1 4 C7A O1 C2 H1 CONECT O1 2 C1 HB CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HC CONECT C3 4 C2 C8 N4 H3 CONECT C8 4 C3 O8 H8C1 H8C2 CONECT O8 2 C8 H8 CONECT N4 3 C7A C3 C5 CONECT C5 4 N4 C6 H5C1 H5C2 CONECT C6 4 C7 C5 OXT H6 CONECT OXT 2 C6 HOT CONECT H7 1 O7 CONECT HA 1 C7 CONECT H7A 1 C7A CONECT H6 1 C6 CONECT H1 1 C1 CONECT HB 1 O1 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8 1 O8 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HOT 1 OXT END HET 3CU 29 HETSYN 3CU (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrr HETSYN 2 3CU olizine-1,2,6,7-tetrol HETNAM 3CU CASUARINE FORMUL 3CU C8 H15 N1 O5 RESIDUE 3CX 34 CONECT OAA 1 SAO CONECT OAB 1 SAO CONECT OAC 2 CAM HOAC CONECT OAD 2 SAO HOAD CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAH HAF HAFA CONECT CAG 4 CAE CAI HAG HAGA CONECT CAH 4 CAF CAN HAH HAHA CONECT CAI 4 CAG CAN HAI HAIA CONECT CAJ 4 NAL CAM HAJ HAJA CONECT CAK 4 CAM SAO HAK HAKA CONECT NAL 3 CAJ CAN HNAL CONECT CAM 4 OAC CAJ CAK HAM CONECT CAN 4 CAH CAI NAL HAN CONECT SAO 4 OAA OAB OAD CAK CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAN 1 CAN END HET 3CX 34 HETNAM 3CX (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac HETNAM 2 3CX id FORMUL 3CX C9 H19 N1 O4 S1 RESIDUE 3CY 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 S1 H71 H72 CONECT S1 2 C7 C8 CONECT C8 4 S1 C9 H81 H82 CONECT C9 3 C8 C10 O1 CONECT C10 4 C9 N1 C11 H10 CONECT O1 1 C9 CONECT N1 3 C10 C13 HN1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 3 N1 O4 C14 CONECT O4 1 C13 CONECT C21 3 N2 C16 C20 CONECT N2 3 C21 C14 C25 CONECT C14 4 C13 N2 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C21 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C21 C19 C22 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 N3 H24 CONECT C25 3 N2 C24 O5 CONECT O5 1 C25 CONECT N3 3 C24 C26 HN3 CONECT C26 3 N3 C27 O6 CONECT C27 4 C26 N4 C28 H27 CONECT O6 1 C26 CONECT N4 3 C27 C30 HN4 CONECT C30 3 N4 C31 O9 CONECT C31 4 C30 H311 H312 H313 CONECT O9 1 C30 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 O8 O7 CONECT O8 2 C29 HO8 CONECT O7 1 C29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO8 1 O8 END HET 3CY 79 HETNAM 3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-O HETNAM 2 3CY XO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CAR HETNAM 3 3CY BONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID FORMUL 3CY C31 H34 N4 O9 S1 RESIDUE 3CZ 56 CONECT O3 1 N2 CONECT N2 3 O3 O4 C5 CONECT O4 1 N2 CONECT C5 3 N2 C12 C13 CONECT C12 3 C5 C14 H12 CONECT C14 3 C12 C6 H14 CONECT C13 3 C5 C15 H13 CONECT C15 3 C13 C6 H15 CONECT C6 3 C14 C15 N3 CONECT N3 3 C6 C4 C7 CONECT C4 4 N3 C1 H4 H4A CONECT C1 4 C4 C22 N1 H1 CONECT C22 4 C1 H22 H22A H22B CONECT C7 4 N3 C2 H7 H7A CONECT C2 4 C7 N1 H2 H2A CONECT N1 3 C1 C2 S1 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C10 C11 CONECT C10 3 C3 C17 H10 CONECT C17 3 C10 C9 H17 CONECT C11 3 C3 C16 H11 CONECT C16 3 C11 C9 H16 CONECT C9 3 C17 C16 C8 CONECT C8 4 C9 C21 C20 C19 CONECT C21 4 C8 H21 H21A H21B CONECT C20 4 C8 H20 H20A H20B CONECT C19 4 C8 H19 H19A H19B CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET 3CZ 56 HETNAM 3CZ (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nit HETNAM 2 3CZ rophenyl)piperazine FORMUL 3CZ C21 H27 N3 O4 S1 RESIDUE 3D1 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 3D1 31 HETSYN 3D1 2'-DEOXYADENOSINE HETNAM 3D1 (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr HETNAM 2 3D1 oxymethyl)furan-3-ol FORMUL 3D1 C10 H13 N5 O3 RESIDUE 3D3 23 CONECT N1 2 C3 C5 CONECT C3 3 N1 N7 C2 CONECT N7 2 C3 C9 CONECT C9 3 N7 N8 H9 CONECT N8 2 C9 C6 CONECT C6 3 N8 N13 C2 CONECT N13 3 C6 H131 H132 CONECT C2 3 C3 C6 N4 CONECT N4 3 C2 C5 H4 CONECT C5 3 N1 N4 S10 CONECT S10 2 C5 C14 CONECT C14 4 S10 C11 H141 H142 CONECT C11 3 C14 O12 N15 CONECT O12 1 C11 CONECT N15 3 C11 H151 H152 CONECT H9 1 C9 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H4 1 N4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 END HET 3D3 23 HETNAM 3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE FORMUL 3D3 C7 H8 N6 O1 S1 RESIDUE 3DA 36 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' xxCONECT HOP3 1 O3P END HET 3DA 36 HETNAM 3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 3DA C10 H14 N5 O6 P1 RESIDUE 3DB 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT S1 4 C6 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 HN1 CONECT C7 3 N1 S2 N2 CONECT S2 2 C7 C8 CONECT N2 2 C7 N3 CONECT N3 2 N2 C8 CONECT C8 3 S2 N3 S3 CONECT S3 4 C8 O3 O4 N4 CONECT O3 1 S3 CONECT O4 1 S3 CONECT N4 3 S3 HN4 HN4A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET 3DB 27 HETNAM 3DB 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami HETNAM 2 3DB de FORMUL 3DB C8 H8 N4 O4 S3 RESIDUE 3DD 30 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N9 C5 C3 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 3 C3' O4A O4B CONECT O4A 2 C4' HO4A CONECT O4B 1 C4' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO4A 1 O4A END HET 3DD 30 HETNAM 3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-D HETNAM 2 3DD IHYDROXYBUTANOIC ACID FORMUL 3DD C10 H12 N4 O4 RESIDUE 3DE 35 CONECT C14 3 O15 C10 O1 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C10 3 C14 C11 C8 CONECT C11 3 C10 N13 C12 CONECT N13 3 C11 N1 H13 CONECT C12 4 C11 H121 H122 H123 CONECT C8 3 C10 C9 N1 CONECT C9 4 C8 H91 H92 H93 CONECT N1 3 N13 C8 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O1 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 3DE 35 HETNAM 3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH HETNAM 2 3DE YL ESTER FORMUL 3DE C14 H17 N2 O2 1+ RESIDUE 3DG 32 CONECT N9 3 C1' C8 C4 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O2' 2 C2' H1 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1 1 O2' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 3DG 32 HETSYN 3DG 3-DEOXYGUANOSINE HETNAM 3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE FORMUL 3DG C10 H13 N5 O4 RESIDUE 3DH 38 CONECT CB 4 CG HB HBA HBB CONECT CG 4 CB SD HG HGA CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 3DH 38 HETSYN 3DH S-adenosylethane HETNAM 3DH 5'-S-ethyl-5'-thioadenosine FORMUL 3DH C12 H17 N5 O3 S1 RESIDUE 3DK 45 CONECT F29 1 C24 CONECT C24 3 F29 C23 C25 CONECT C23 3 C24 C22 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C27 H3 CONECT C27 3 C26 F28 C22 CONECT F28 1 C27 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 N17 H4 H5 CONECT N17 3 C21 C16 N18 CONECT C16 3 N17 C10 H6 CONECT N18 2 N17 C19 CONECT C19 3 N18 C10 H7 CONECT C10 3 C16 C19 C9 CONECT C9 3 C10 C8 C5 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C4 H9 CONECT C4 3 N7 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H10 CONECT C5 3 C9 C4 C6 CONECT C6 3 C5 C1 H11 CONECT C1 3 C2 C6 C11 CONECT C11 3 C1 C15 C12 CONECT C15 3 C11 N14 H12 CONECT N14 3 C15 C20 N13 CONECT C20 4 N14 H13 H14 H15 CONECT N13 2 N14 C12 CONECT C12 3 C11 N13 H16 CONECT H1 1 C23 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C16 CONECT H7 1 C19 CONECT H8 1 C8 CONECT H9 1 N7 CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C15 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C12 END HET 3DK 45 HETNAM 3DK 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl- HETNAM 2 3DK 1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine FORMUL 3DK C21 H16 F2 N6 RESIDUE 3DM 21 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 H7 H7A H7B CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O3 2 C6 C8 CONECT C8 4 O3 H8 H8A H8B CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 3DM 21 HETNAM 3DM 2,6-dimethoxyphenol FORMUL 3DM C8 H10 O3 RESIDUE 3DP 47 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 4 CAA CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAN HAL1 HAL2 CONECT CAN 4 CAL NAQ HAN1 HAN2 CONECT NAQ 4 CAN CAB CAC CAO CONECT CAB 4 NAQ HAB1 HAB2 HAB3 CONECT CAC 4 NAQ HAC1 HAC2 HAC3 CONECT CAO 4 NAQ CAM HAO1 HAO2 CONECT CAM 4 CAO CAP HAM1 HAM2 CONECT CAP 4 CAM SAR HAP1 HAP2 CONECT SAR 4 CAP OAF OAE OAD CONECT OAF 1 SAR CONECT OAE 1 SAR CONECT OAD 1 SAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP END HET 3DP 47 HETNAM 3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE FORMUL 3DP C13 H29 N1 O3 S1 RESIDUE 3DQ 40 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAJ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAR CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAI CAH CAL CONECT CAL 4 CAQ CAU HAL1 HAL2 CONECT CAU 4 CAL CAP CAV HAU CONECT CAP 3 CAU OAC CAT CONECT OAC 1 CAP CONECT CAT 4 CAP OAF CAS HAT CONECT OAF 2 CAT HAF CONECT CAS 4 CAT OAE CAM HAS CONECT OAE 2 CAS HAE CONECT CAM 4 CAS CAV HAM1 HAM2 CONECT CAV 4 CAU CAM CAO OAG CONECT CAO 3 CAV OAB OAD CONECT OAB 1 CAO CONECT OAD 2 CAO HAD CONECT OAG 2 CAV HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAS 1 CAS CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 OAG CONECT HAD 1 OAD END HET 3DQ 40 HETNAM 3DQ (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox HETNAM 2 3DQ y-3-oxocyclohexane-1-carboxylic acid FORMUL 3DQ C15 H18 O7 RESIDUE 3DR 23 CONECT O5' 2 P C5' CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' H1'1 H1'2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4'1 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 3DR 23 HETSYN 3DR ABASIC DIDEOXYRIBOSE HETNAM 3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL 3DR C5 H11 O6 P1 RESIDUE 3DS 20 CONECT OAA 1 CAH CONECT OAB 1 CAI CONECT OAC 2 CAH HOAC CONECT OAD 2 CAK HOAD CONECT OAE 2 CAL HOAE CONECT CAF 3 CAI CAJ HAF CONECT CAG 4 CAJ CAK HAG HAGA CONECT CAH 3 OAA OAC CAJ CONECT CAI 3 OAB CAF CAL CONECT CAJ 3 CAF CAG CAH CONECT CAK 4 OAD CAG CAL HAK CONECT CAL 4 OAE CAI CAK HAL CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAK 1 CAK CONECT HAL 1 CAL END HET 3DS 20 HETSYN 3DS 3-dehydroshikimate HETNAM 3DS (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic HETNAM 2 3DS acid FORMUL 3DS C7 H8 O5 RESIDUE 3DT 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 CN CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT CN 4 N3 HN HNA HNB CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN 1 CN CONECT HNA 1 CN CONECT HNB 1 CN CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 3DT 34 HETNAM 3DT 3-methylthymidine FORMUL 3DT C11 H16 N2 O5 RESIDUE 3EA 57 CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 O4 C6 CONECT O4 2 C5 N3 CONECT N3 2 O4 C2 CONECT C2 3 N3 C1 C6 CONECT C1 4 C2 F34 F33 F32 CONECT F34 1 C1 CONECT F33 1 C1 CONECT F32 1 C1 CONECT C6 3 C5 C2 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 O14 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 N27 CONECT C21 3 C20 C22 C25 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 3 C22 C26 C28 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 O31 O30 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 O31 END HET 3EA 57 HETNAM 3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-Y HETNAM 2 3EA LOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID FORMUL 3EA C24 H23 F3 N2 O5 RESIDUE 3EB 24 CONECT C 3 O CA OXT CONECT O 2 C H CONECT CA 4 C C2 HA1C HA2C CONECT OAB 1 CAL CONECT OAD 2 CAL HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAM C2 CONECT CAH 3 CAF CAN HAH CONECT CAL 3 OAB OAD CAN CONECT CAM 3 CAG CAN HAM CONECT CAN 3 CAH CAL CAM CONECT OXT 1 C CONECT C2 4 CA CAG H21C H22C CONECT H 1 O CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAM 1 CAM END HET 3EB 24 HETNAM 3EB 3-(2-CARBOXYETHYL)BENZOIC ACID FORMUL 3EB C10 H10 O4 RESIDUE 3EF 89 CONECT OAB 1 CBM CONECT CAH 3 CAK CAL HAH CONECT CAK 3 CAH CAQ HAK CONECT CAL 3 CAH CAR HAL CONECT CAQ 3 CAK CBP HAQ CONECT CAR 3 CAL CBP HAR CONECT CBB 4 OBJ CBP HBB HBBA CONECT OBJ 2 CBB CBM CONECT CBM 3 OAB OBJ NBI CONECT CBP 3 CAQ CAR CBB CONECT OAD 1 PBY CONECT PBY 4 OAD OAG CBX CBF CONECT OAG 2 PBY HOAG CONECT CBX 4 PBY NBI CBE HBX CONECT NBI 3 CBM CBX HNBI CONECT CBE 4 CBX CBQ HBE HBEA CONECT CBQ 3 CBE CAS CAT CONECT CAS 3 CBQ CAM HAS CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAI CAT HAN CONECT CAT 3 CBQ CAN HAT CONECT OAC 1 CBN CONECT CAJ 3 CAO CAP HAJ CONECT CAO 3 CAJ CAU HAO CONECT CAP 3 CAJ CAV HAP CONECT CAU 3 CAO CBT HAU CONECT CAV 3 CAP CBT HAV CONECT CBA 3 CBS CBU HBAA CONECT CBC 4 CBS CBV HBC HBCA CONECT CBF 4 PBY CBV HBF HBFA CONECT NBG 2 OBK CBU CONECT OBK 2 NBG CBS CONECT CBN 3 OAC CBV N CONECT CBS 3 CBA CBC OBK CONECT CBT 3 CAU CAV CBU CONECT CBU 3 CBA NBG CBT CONECT CBV 4 CBC CBF CBN HBV CONECT N 3 CBN CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HOXT CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBB 1 CBB CONECT HBBA 1 CBB xxCONECT HOAG 1 OAG CONECT HBX 1 CBX CONECT HNBI 1 NBI CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HAS 1 CAS CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBV 1 CBV CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HOXT 1 OXT END HET 3EF 89 HETNAM 3EF N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-p HETNAM 2 3EF henylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol HETNAM 3 3EF -5-yl)methyl]propanoyl}-L-tyrosine FORMUL 3EF C38 H38 N3 O9 P1 RESIDUE 3EG 16 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT FAC 1 CG CONECT FAD 1 CG CONECT FAE 1 CG CONECT CG 4 CB FAC FAD FAE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET 3EG 16 HETNAM 3EG (2S)-2-amino-4,4,4-trifluorobutanoic acid FORMUL 3EG C4 H6 F3 N1 O2 RESIDUE 3EJ 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT C10 4 C5 N11 H10 H10A CONECT N11 3 C10 N12 N15 CONECT N12 2 N11 N13 CONECT N13 2 N12 C14 CONECT C14 3 N13 N15 C16 CONECT N15 2 N11 C14 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 C22 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 O26 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C27 C31 CONECT O26 1 C22 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F32 CONECT C31 3 C25 C30 H31 CONECT F32 1 C30 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 END HET 3EJ 49 HETNAM 3EJ 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-te HETNAM 2 3EJ trazol-2-yl)methyl]benzoic acid FORMUL 3EJ C22 H17 F1 N6 O3 RESIDUE 3EK 59 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C30 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 N9 N11 C13 CONECT N11 2 C10 C12 CONECT C12 3 N8 N11 H12 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 H19 H19A H19B CONECT C20 3 C17 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H23 H23A CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 F32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C4 O31 O33 CONECT O31 1 C30 CONECT F32 1 C27 CONECT O33 2 C30 HO33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO33 1 O33 END HET 3EK 59 HETSYN 3EK (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyr HETSYN 2 3EK idin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarb HETSYN 3 3EK oxylic acid HETNAM 3EK trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyri HETNAM 2 3EK din-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarbo HETNAM 3 3EK xylic acid FORMUL 3EK C24 H26 F1 N5 O3 RESIDUE 3EP 22 CONECT P1 3 C1 C3 C5 CONECT C1 4 P1 C2 H12 H11 CONECT C2 4 C1 H23 H22 H21 CONECT C3 4 P1 C4 H32 H31 CONECT C4 4 C3 H43 H42 H41 CONECT C5 4 P1 C6 H52 H51 CONECT C6 4 C5 H63 H62 H61 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H63 1 C6 CONECT H62 1 C6 CONECT H61 1 C6 END HET 3EP 22 HETNAM 3EP TRIETHYLPHOSPHANE FORMUL 3EP C6 H15 P1 RESIDUE 3EQ 69 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 S21 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 C10 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S17 C19 CONECT S17 2 C16 C18 CONECT C18 4 S17 H18 H18A H18B CONECT C19 3 C16 C20 H19 CONECT C20 3 C13 C19 H20 CONECT S21 4 N5 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 3 S21 C25 C38 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O28 C33 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 3 C29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 HO32 CONECT C33 3 C27 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C24 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO32 1 O32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 3EQ 69 HETNAM 3EQ [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]su HETNAM 2 3EQ lfamoyl}naphthalen-1-yl)oxy]acetic acid FORMUL 3EQ C30 H31 N1 O5 S2 RESIDUE 3ES 89 CONECT CBM 3 OAB OBJ NBI CONECT OAB 1 CBM CONECT OBJ 2 CBM CBB CONECT CBB 4 OBJ CBP HBB1 HBB2 CONECT CBP 3 CBB CAQ CAR CONECT CAQ 3 CBP CAK HAQ CONECT CAK 3 CAQ CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CBP CAL HAR CONECT OAD 1 PBY CONECT PBY 4 OAD OAG CBX CBF CONECT OAG 2 PBY HAG CONECT CBX 4 PBY NBI CBE HBX CONECT NBI 3 CBM CBX HBI CONECT CBE 4 CBX CBQ HBE1 HBE2 CONECT CBQ 3 CBE CAS CAT CONECT CAS 3 CBQ CAM HAS CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAI CAT HAN CONECT CAT 3 CBQ CAN HAT CONECT CBC 4 CBS CBV HBC1 HBC2 CONECT CBS 3 CBC CBA OBK CONECT CBA 3 CBS CBU HBA CONECT OBK 2 CBS NBG CONECT NBG 2 OBK CBU CONECT CBU 3 CBA NBG CBT CONECT CBT 3 CBU CAU CAV CONECT CAU 3 CBT CAO HAU CONECT CAO 3 CAU CAJ HAO CONECT CAJ 3 CAO CAP HAJ CONECT CAP 3 CAJ CAV HAP CONECT CAV 3 CBT CAP HAV CONECT CBF 4 PBY CBV HBF1 HBF2 CONECT CBV 4 CBC CBF CBN HBV CONECT CBN 3 CBV OAC N CONECT OAC 1 CBN CONECT N 3 CBN CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR xxCONECT HAG 1 OAG CONECT HBX 1 CBX CONECT HBI 1 NBI CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAS 1 CAS CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBV 1 CBV CONECT HBA 1 CBA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET 3ES 89 HETNAM 3ES [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S HETNAM 2 3ES )-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL HETNAM 3 3ES )PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PR HETNAM 4 3ES OPYL}AMINO)-3-(4-HYDROXY-PHENYL) FORMUL 3ES C38 H38 N3 O9 P1 RESIDUE 3ET 50 CONECT O35 1 C34 CONECT C34 3 O35 C36 O33 CONECT C36 4 C34 C38 N37 H36 CONECT C38 4 C36 O39 H38 H38A CONECT O39 2 C38 HO39 CONECT N37 3 C36 HN37 HN3A CONECT O33 2 C34 C32 CONECT C32 4 O33 C22 H32 H32A CONECT C22 4 C32 N1 C25 H22 CONECT N1 3 C22 HN1 HN1A CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 C30 CONECT C30 4 O15 C24 H30 H30A CONECT C24 4 C30 C27 N3 H24 CONECT C27 3 C24 O14 O12 CONECT O14 1 C27 CONECT O12 2 C27 HO12 CONECT N3 3 C24 C21 HN3 CONECT C21 3 N3 O9 C18 CONECT O9 1 C21 CONECT C18 3 C21 C3 C15 CONECT C3 3 C18 O3 C6 CONECT O3 2 C3 HO3 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C9 3 C6 C12 H9 CONECT C12 3 C9 C15 H12 CONECT C15 3 C18 C12 H15 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT HN37 1 N37 CONECT HN3A 1 N37 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H24 1 C24 CONECT HO12 1 O12 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 END HET 3ET 50 HETNAM 3ET O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydr HETNAM 2 3ET oxyphenyl)carbonyl]-L-serine FORMUL 3ET C16 H21 N3 O10 RESIDUE 3EV 74 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 3EV 74 HETSYN 3EV 1alpha,25-dihydroxy-3-epi-vitamin D3 HETNAM 3EV (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-t HETNAM 2 3EV riene-1,3,25-triol FORMUL 3EV C27 H44 O3 RESIDUE 3F1 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT O5 1 S10 CONECT C6 4 S12 H6 H6A H6B CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 S10 CONECT S10 4 O5 C9 N11 O16 CONECT N11 2 S10 S12 CONECT S12 3 C6 N11 C13 CONECT C13 3 S12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 H15 CONECT O16 1 S10 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 3F1 48 HETSYN 3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzen HETSYN 2 3F1 esulfonamide HETNAM 3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanyliden HETNAM 2 3F1 e}-4-methylbenzenesulfonamide FORMUL 3F1 C21 H21 N1 O3 S2 RESIDUE 3F4 28 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C 3 C5 O C1 CONECT O 2 C H CONECT C1 3 C C2 HA CONECT C2 3 C3 C1 H2 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H 1 O CONECT HA 1 C1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET 3F4 28 HETNAM 3F4 2-(4-hydroxyphenyl)-3H-quinazolin-4-one FORMUL 3F4 C14 H10 N2 O2 RESIDUE 3F5 44 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C4 3 N1 C8 N10 CONECT N5 3 C6 C9 C11 CONECT C6 3 N5 N7 N20 CONECT N7 2 C6 C8 CONECT C8 3 C4 N7 C9 CONECT C9 3 N3 N5 C8 CONECT N10 3 C4 HN10 HN1A CONECT C11 4 N5 O12 C15 H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C16 H13 CONECT C14 4 C13 C15 O19 H14 CONECT C15 4 C11 C14 O18 H15 CONECT C16 4 C13 O17 H16 H16A CONECT O17 2 C16 C22 CONECT O18 2 C15 HO18 CONECT O19 2 C14 HO19 CONECT N20 3 C6 C21 HN20 CONECT C21 4 N20 H21 H21A H21B CONECT C22 4 O17 C23 H22 H22A CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 HN25 HN2A CONECT H2 1 C2 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET 3F5 44 HETNAM 3F5 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine FORMUL 3F5 C13 H19 N7 O5 RESIDUE 3FA 14 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C3 C2 CONECT C3 3 C1 F1 C5 CONECT F1 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 C1 C4 O2 CONECT O2 2 C2 HO2 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO2 1 O2 END HET 3FA 14 HETSYN 3FA 3-FLUOROCATECHOL HETNAM 3FA 3-FLUOROBENZENE-1,2-DIOL FORMUL 3FA C6 H5 F1 O2 RESIDUE 3FB 26 CONECT N 3 CA H HN2 CONECT CA 4 N CB CCC HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CH HE1 CONECT CH 3 CE1 CE2 HH CONECT CE2 3 CH CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CCC 4 CA C HC1 HC2 CONECT C 3 CCC O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 CH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HC1 1 CCC CONECT HC2 1 CCC CONECT HXT 1 OXT END HET 3FB 26 HETNAM 3FB (3S)-3-AMINO-4-PHENYLBUTANOIC ACID FORMUL 3FB C10 H13 N1 O2 RESIDUE 3FC 73 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C31 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 C27 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 N13 O16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT C15 3 N14 O16 C17 CONECT O16 2 C12 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C20 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT C27 4 C10 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 C27 H301 H302 H303 CONECT C33 3 O34 N35 C31 CONECT O34 1 C33 CONECT N35 3 C33 N36 H35 CONECT N36 3 N35 C37 C40 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 O39 H381 H382 CONECT O39 2 C38 C40 CONECT C40 3 N36 O39 O41 CONECT O41 1 C40 CONECT C31 3 C5 C33 O32 CONECT O32 1 C31 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H35 1 N35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET 3FC 73 HETNAM 3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3 HETNAM 2 3FC ,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3- HETNAM 3 3FC OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE FORMUL 3FC C26 H32 F3 N5 O7 RESIDUE 3FD 61 CONECT C18 3 C17 C13 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 CL20 C15 CONECT CL20 1 C16 CONECT C15 3 C16 C14 CL21 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 N11 H12 H12A CONECT N11 3 C12 C6 HN11 CONECT C6 3 N11 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 C4 C9 CONECT C4 3 C8 N10 N1 CONECT N10 3 C4 HN10 HN1A CONECT N1 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N5 CONECT N5 3 C6 C9 C21 CONECT C21 4 N5 O22 C24 H21 CONECT O22 2 C21 C23 CONECT C24 4 C21 O26 C25 H24 CONECT O26 2 C24 HO26 CONECT C25 4 C24 O27 C23 H25 CONECT O27 2 C25 HO27 CONECT C23 4 O22 C25 C28 H23 CONECT C28 4 C23 O29 H28 H28A CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 C35 CONECT C37 2 C34 N38 CONECT N38 1 C37 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT CL21 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN11 1 N11 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET 3FD 61 HETNAM 3FD 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)met HETNAM 2 3FD hylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxym HETNAM 3 3FD ethyl]benzonitrile FORMUL 3FD C25 H23 Cl2 N7 O4 RESIDUE 3FF 52 CONECT OAA 1 CAU CONECT OAB 2 CAO HOAB CONECT OAC 2 CBE HOAC CONECT FAD 1 CAV CONECT FAE 1 CAX CONECT CAF 3 CAJ CAV HAF CONECT CAG 3 CAK CAW HAG CONECT CAH 3 CAI CAY HAH CONECT CAI 3 CAH CAZ HAI CONECT CAJ 3 CAF CBB HAJ CONECT CAK 3 CAG CBC HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAW CBA HAM CONECT CAN 3 CAY CBD HAN CONECT CAO 4 OAB CBE HAO HAOA CONECT CAP 4 CAQ CAZ HAP HAPA CONECT CAQ 4 CAP CBA HAQ HAQA CONECT CAR 4 OAT CBE HAR HARA CONECT NAS 3 CAW CBB HNAS CONECT OAT 2 CAR CAY CONECT CAU 3 OAA CBC CBD CONECT CAV 3 FAD CAF CAL CONECT CAW 3 CAG CAM NAS CONECT CAX 3 FAE CAL CBB CONECT CAY 3 CAH CAN OAT CONECT CAZ 3 CAI CAP CBD CONECT CBA 3 CAM CAQ CBC CONECT CBB 3 CAJ NAS CAX CONECT CBC 3 CAK CAU CBA CONECT CBD 3 CAN CAU CAZ CONECT CBE 4 OAC CAO CAR HBE CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HBE 1 CBE END HET 3FF 52 HETNAM 3FF 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypro HETNAM 2 3FF pyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one FORMUL 3FF C24 H21 F2 N1 O4 RESIDUE 3FG 22 CONECT N 3 CA HN1 HN2 CONECT OD1 2 CD1 HD1 CONECT CD1 3 OD1 CG1 CZ CONECT CG1 3 CD1 CB HG1 CONECT CZ 3 CD1 CD2 HZ CONECT CD2 3 CZ OD2 CG2 CONECT OD2 2 CD2 HD2 CONECT CG2 3 CD2 CB HG2 CONECT CB 3 CG1 CG2 CA CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HD1 1 OD1 CONECT HG1 1 CG1 CONECT HZ 1 CZ CONECT HD2 1 OD2 CONECT HG2 1 CG2 CONECT HOT 1 OXT END HET 3FG 22 HETNAM 3FG (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid FORMUL 3FG C8 H9 N1 O4 RESIDUE 3FI 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C38 CONECT C6 3 C1 C5 H6 CONECT O40 2 C38 HO40 CONECT C38 3 C5 O40 O39 CONECT O39 1 C38 CONECT C9 3 C3 N18 H9 CONECT N18 2 C9 O1 CONECT O1 2 N18 C22 CONECT C22 4 O1 C23 H22 H22A CONECT C23 4 C22 C8 H23 H23A CONECT C8 4 C23 N31 H8 H8A CONECT N31 3 C8 C30 HN31 CONECT C30 4 N31 C16 H30 H30A CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 HN11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO40 1 O40 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN31 1 N31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT HN13 1 N13 END HET 3FI 43 HETNAM 3FI 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y HETNAM 2 3FI l)methyl]amino}propoxy)imino]methyl}benzoic acid FORMUL 3FI C16 H18 N4 O5 RESIDUE 3FL 47 CONECT C8 4 C23 N31 H8 H8A CONECT C5 3 C6 C4 C38 CONECT C6 3 C5 C1 H6 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT O40 2 C38 HO40 CONECT C38 3 C5 O40 O39 CONECT O39 1 C38 CONECT C1 3 C6 C2 H1 CONECT C3 3 C2 C4 C17 CONECT C17 4 C3 N18 H17 H17A CONECT N18 3 C17 C7 HN18 CONECT C7 4 N18 C22 H7 H7A CONECT C22 4 C7 C23 H22 H22A CONECT C23 4 C8 C22 H23 H23A CONECT N31 3 C8 C30 HN31 CONECT C30 4 N31 C16 H30 H30A CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 H21 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO40 1 O40 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN31 1 N31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN13 1 N13 CONECT H21 1 N11 CONECT H15 1 C15 END HET 3FL 47 HETNAM 3FL 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)me HETNAM 2 3FL thyl]amino}butyl)amino]methyl}benzoic acid FORMUL 3FL C17 H22 N4 O4 RESIDUE 3FM 28 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CA CONECT CA 3 O3 OCA NCA CONECT OCA 1 CA CONECT NCA 3 CA HNC1 HNC2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HNC1 1 NCA CONECT HNC2 1 NCA CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6 1 O6 END HET 3FM 28 HETNAM 3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE FORMUL 3FM C7 H13 N1 O7 RESIDUE 3FN 46 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 O3 H2 H2A CONECT C4 4 C5 O3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C24 3 C25 C23 H24 CONECT O3 2 C2 C4 CONECT C15 3 C16 O19 N14 CONECT C25 3 C24 C20 F2 CONECT C8 3 N7 N12 N13 CONECT C6 4 C1 C5 N13 H6 CONECT C10 3 C17 C9 C11 CONECT C17 3 C10 C16 H17 CONECT C23 3 C24 C22 F1 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C9 3 C10 N14 N12 CONECT C11 3 C10 N7 H11 CONECT C16 3 C15 C17 O26 CONECT C20 3 C25 C21 O26 CONECT C18 4 N14 H18 H18A H18B CONECT F2 1 C25 CONECT F1 1 C23 CONECT O26 2 C16 C20 CONECT N7 2 C8 C11 CONECT O19 1 C15 CONECT N14 3 C15 C9 C18 CONECT N12 2 C8 C9 CONECT N13 3 C8 C6 HN13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN13 1 N13 END HET 3FN 46 HETNAM 3FN 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran HETNAM 2 3FN -4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 3FN C19 H18 F2 N4 O3 RESIDUE 3FP 56 CONECT C1 3 C2 N N2 CONECT N1 2 C3 C CONECT C2 3 C1 C3 H2 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C9 N2 CONECT C3 3 N1 C2 N3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C15 N3 CONECT C9 3 C4 C8 H9 CONECT C8 3 C7 C9 C21 CONECT C12 3 C11 C13 H12 CONECT C16 4 O C17 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 O CONECT C15 3 C10 C14 H15 CONECT C 3 N1 N H CONECT N 2 C1 C CONECT N2 3 C1 C4 HA CONECT F1 1 C5 CONECT N3 3 C3 C10 H3 CONECT O 2 C16 C13 CONECT C21 4 C8 F2 F3 F4 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F4 1 C21 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 N4 H181 H182 CONECT C19 4 N4 H191 H192 H193 CONECT C20 4 N4 H201 H202 H203 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H 1 C CONECT HA 1 N2 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 O1 END HET 3FP 56 HETSYN 3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY HETSYN 2 3FP L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL HETNAM 3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO HETNAM 2 3FP METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN HETNAM 3 3FP -2-OL FORMUL 3FP C22 H23 F4 N5 O2 RESIDUE 3FQ 59 CONECT C1 4 C2 N N2 O1L CONECT N1 3 C3 C HN1 CONECT C2 3 C1 C3 H2 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C9 N2 CONECT C3 3 N1 C2 N3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C15 N3 CONECT C9 3 C4 C8 H9 CONECT C8 3 C7 C9 C21 CONECT C12 3 C11 C13 H12 CONECT C16 4 O C17 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 O CONECT C15 3 C10 C14 H15 CONECT C 3 N1 N H CONECT N 2 C1 C CONECT N2 3 C1 C4 HA CONECT F1 1 C5 CONECT N3 3 C3 C10 H3 CONECT O 2 C16 C13 CONECT C21 4 C8 F2 F3 F4 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F4 1 C21 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 N4 H181 H182 CONECT C19 4 N4 H191 H192 H193 CONECT C20 4 N4 H201 H202 H203 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT O1L 2 C1 H1L CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H 1 C CONECT HA 1 N2 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 O1 CONECT H1L 1 O1L END HET 3FQ 59 HETSYN 3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY HETSYN 2 3FQ L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL HETNAM 3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO HETNAM 2 3FQ METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN HETNAM 3 3FQ -2-OL FORMUL 3FQ C22 H25 F4 N5 O3 RESIDUE 3FR 59 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C22 C33 C29 CONECT C26 4 C17 H26 H26A H26B CONECT C24 4 C7 H24 H24A H24B CONECT C23 3 C22 C18 H23 CONECT C22 3 C28 C23 C21 CONECT C17 3 C26 C12 N16 CONECT C20 3 C21 CL C19 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 N14 H13 CONECT C11 3 C12 C10 N15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 N8 CONECT C7 4 C24 C5 N8 H7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C7 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT O36 1 C34 CONECT C34 3 O36 N35 C33 CONECT N35 3 C34 HN35 HN3A CONECT C33 3 C28 C34 C32 CONECT C32 3 C31 C33 H32 CONECT C29 3 C30 C28 H29 CONECT C21 3 C22 C20 H21 CONECT CL 1 C20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 N15 CONECT N15 3 C11 C18 N16 CONECT N16 2 C17 N15 CONECT N14 2 C13 C9 CONECT N8 3 C9 C7 HN8 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H19 1 C19 CONECT HN8 1 N8 END HET 3FR 59 HETSYN 3FR 3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo HETSYN 2 3FR [4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide HETNAM 3FR 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H HETNAM 2 3FR -pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide FORMUL 3FR C28 H24 Cl1 N5 O1 RESIDUE 3FT 44 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C9 CONECT O4 2 C3 C5 CONECT C5 4 O4 F6 F7 F8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT F8 1 C5 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 C19 CONECT C12 3 C1 C10 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 F15 C16 CONECT F15 1 C14 CONECT C16 3 C14 N17 C18 CONECT N17 3 C16 C20 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C11 C18 H19 CONECT C20 3 N17 C21 O22 CONECT C21 3 C20 C23 C26 CONECT O22 1 C20 CONECT C23 3 C21 C24 C27 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C27 3 C23 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 O29 END HET 3FT 44 HETNAM 3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO} HETNAM 2 3FT CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL 3FT C20 H15 F4 N1 O4 RESIDUE 3FX 34 CONECT OAA 1 SAO CONECT OAB 2 SAO HOAB CONECT OAC 2 CAM HOAC CONECT OAD 1 SAO CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAH HAF HAFA CONECT CAG 4 CAE CAI HAG HAGA CONECT CAH 4 CAF CAN HAH HAHA CONECT CAI 4 CAG CAN HAI HAIA CONECT CAJ 4 NAL CAM HAJ HAJA CONECT CAK 4 CAM SAO HAK HAKA CONECT NAL 3 CAJ CAN HNAL CONECT CAM 4 OAC CAJ CAK HAM CONECT CAN 4 CAH CAI NAL HAN CONECT SAO 4 OAA OAB OAD CAK CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAN 1 CAN END HET 3FX 34 HETNAM 3FX (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac HETNAM 2 3FX id FORMUL 3FX C9 H19 N1 O4 S1 RESIDUE 3FY 64 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 NBG HAB HABA HABB CONECT CAC 4 NBH HAC HACA HACB CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT BRAF 1 CAZ CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAL HAH CONECT CAI 3 CAG CAY HAI CONECT CAJ 3 CAM CAZ HAJ CONECT CAK 3 CAN CAZ HAK CONECT CAL 3 CAH CBB HAL CONECT CAM 3 CAJ CBA HAM CONECT CAN 3 CAK CBA HAN CONECT CAO 3 NAW CBC HAO CONECT CAP 3 NAW NBH HAP CONECT CAQ 3 NAX NBG HAQ CONECT CAR 3 CBD NBG HAR CONECT CAS 4 CAT NBE HAS HASA CONECT CAT 4 CAS NBF HAT HATA CONECT CAU 4 CBB NBF HAU HAUA CONECT CAV 4 CBC NBE HAV HAVA CONECT NAW 2 CAO CAP CONECT NAX 2 CAQ CBD CONECT CAY 3 CAA CAI CBB CONECT CAZ 3BRAF CAJ CAK CONECT CBA 3 CAM CAN NBE CONECT CBB 3 CAL CAU CAY CONECT CBC 3 CAO CAV NBH CONECT CBD 3 CAR NAX SBI CONECT NBE 3 CAS CAV CBA CONECT NBF 3 CAT CAU SBI CONECT NBG 3 CAB CAQ CAR CONECT NBH 3 CAC CAP CBC CONECT SBI 4 OAD OAE CBD NBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 3FY 64 HETNAM 3FY N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl HETNAM 2 3FY ]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole- HETNAM 3 3FY 4-sulfonamide FORMUL 3FY C25 H29 Br1 N6 O2 S1 RESIDUE 3FZ 19 CONECT O 1 C7 CONECT C1 3 N1 C2 N2 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C8 CONECT N2 2 C1 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 O C6 H7 CONECT C8 3 C2 C6 H8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 END HET 3FZ 19 HETNAM 3FZ 3-formylbenzenecarboximidamide FORMUL 3FZ C8 H8 N2 O1 RESIDUE 3G3 27 CONECT O18 1 C12 CONECT C12 3 O18 C11 N8 CONECT C11 3 C12 C13 C10 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C10 H16 CONECT C10 3 C11 C16 C9 CONECT N8 3 C12 C9 C7 CONECT C9 3 C10 N8 O17 CONECT O17 1 C9 CONECT C7 4 N8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 3 C6 N4 N1 CONECT N4 2 C5 N3 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 3 C5 N2 HN1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN1 1 N1 END HET 3G3 27 HETNAM 3G3 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dion HETNAM 2 3G3 e FORMUL 3G3 C11 H9 N5 O2 RESIDUE 3G4 48 CONECT CL7 1 C1 CONECT C1 3 CL7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C8 C5 CONECT C8 4 C6 H8 H8A H8B CONECT C5 3 C4 C6 S9 CONECT S9 4 C5 O11 O12 N10 CONECT O11 1 S9 CONECT O12 1 S9 CONECT N10 3 S9 C13 HN10 CONECT C13 3 N10 N14 C18 CONECT N14 2 C13 C15 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 N14 C16 C19 CONECT C19 4 C15 C20 H19 H19A CONECT C20 3 C19 O22 N21 CONECT O22 1 C20 CONECT N21 3 C20 C23 C24 CONECT C23 4 N21 C26 H23 H23A CONECT C26 4 C23 H26 H26A H26B CONECT C24 4 N21 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN10 1 N10 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 3G4 48 HETNAM 3G4 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin- HETNAM 2 3G4 2-yl)-N,N-diethylacetamide FORMUL 3G4 C18 H22 Cl1 N3 O3 S1 RESIDUE 3GA 32 CONECT C2 4 C3 C1 H21 H22 CONECT C3 4 C2 NE H31 H32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O H3 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT C1 4 C2 CG H11 H12 CONECT CG 4 CB C1 CD HG CONECT CD 4 NE CG HD1 HD2 CONECT NH1 2 CZ HN11 CONECT NH2 3 CZ HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT HG 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN11 1 NH1 CONECT H2 1 N CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H3 1 C END HET 3GA 32 HETNAM 3GA (3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi HETNAM 2 3GA damide FORMUL 3GA C9 H18 N4 O1 RESIDUE 3GB 198 CONECT C 4 O CA CBW H CONECT N 3 CA CCC HN CONECT O 2 C HO CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAO CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CA 4 C N CB HA CONECT CB 4 CA OBC HB HBA CONECT CAL 4 CAM OAU OBF HAL CONECT CAM 4 CAL CAN OAR HAM CONECT CAN 4 CAM CAO OAS HAN CONECT CAO 4 O1 CAN CAP HAO CONECT CAP 4 CAO CAQ OAU HAP CONECT CAQ 4 CAP OAV HAQ HAQA CONECT OAR 2 CAM HOAR CONECT OAS 2 CAN HOAS CONECT OAU 2 CAL CAP CONECT OAV 2 CAQ HOAV CONECT CAW 4 CAX CBB OBD HAW CONECT CAX 4 CAW CAY OBE HAX CONECT CAY 4 CAX CAZ OBF HAY CONECT CAZ 4 CAY CBA OBG HAZ CONECT CBA 4 CAZ OBH HBAA HBAB CONECT CBB 4 CAW OBC OBG HBB CONECT OBC 2 CB CBB CONECT OBD 2 CAW HOBD CONECT OBE 2 CAX HOBE CONECT OBF 2 CAL CAY CONECT OBG 2 CAZ CBB CONECT OBH 2 CBA HOBH CONECT CBI 4 CBJ HBI HBIA HBIB CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 3 CBU CBW HBV CONECT CBW 3 C CBV HBW CONECT CCC 3 N OCD CCE CONECT OCD 1 CCC CONECT CCE 4 CCC CCF HCE HCEA CONECT CCF 4 CCE CCG HCF HCFA CONECT CCG 4 CCF CCH HCG HCGA CONECT CCH 4 CCG CCI HCH HCHA CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ CCL HCK HCKA CONECT CCL 4 CCK CCM HCL HCLA CONECT CCM 4 CCL CCN HCM HCMA CONECT CCN 4 CCM CCO HCN HCNA CONECT CCO 4 CCN CCP HCO HCOA CONECT CCP 4 CCO CCQ HCP HCPA CONECT CCQ 4 CCP CCR HCQ HCQA CONECT CCR 4 CCQ CCS HCR HCRA CONECT CCS 4 CCR CCT HCS HCSA CONECT CCT 4 CCS CCU HCT HCTA CONECT CCU 4 CCT CCV HCU HCUA CONECT CCV 4 CCU CCW HCV HCVA CONECT CCW 4 CCV CCX HCW HCWA CONECT CCX 4 CCW CCY HCX HCXA CONECT CCY 4 CCX CCZ HCY HCYA CONECT CCZ 4 CCY CDA HCZ HCZA CONECT CDA 4 CCZ CDB HDA HDAA CONECT CDB 4 CDA CDC HDB HDBA CONECT CDC 4 CDB HDC HDCA HDCB CONECT H 1 C CONECT HN 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAV 1 OAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HOBH 1 OBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCJA 1 CCJ CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HCN 1 CCN CONECT HCNA 1 CCN CONECT HCO 1 CCO CONECT HCOA 1 CCO CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HCQ 1 CCQ CONECT HCQA 1 CCQ CONECT HCR 1 CCR CONECT HCRA 1 CCR CONECT HCS 1 CCS CONECT HCSA 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HCU 1 CCU CONECT HCUA 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCW 1 CCW CONECT HCWA 1 CCW CONECT HCX 1 CCX CONECT HCXA 1 CCX CONECT HCY 1 CCY CONECT HCYA 1 CCY CONECT HCZ 1 CCZ CONECT HCZA 1 CCZ CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HDB 1 CDB CONECT HDBA 1 CDB CONECT HDC 1 CDC CONECT HDCA 1 CDC CONECT HDCB 1 CDC CONECT HCLA 1 CCL CONECT HCKA 1 CCK END HET 3GB 198 HETSYN 3GB Globotrihexosylceramide HETNAM 3GB N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta- HETNAM 2 3GB D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3- HETNAM 3 3GB hydroxyoctadec-4-en-2-yl]hexacosanamide FORMUL 3GB C62 H117 N1 O18 RESIDUE 3GC 30 CONECT N1 3 CA1 H11 H22 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT O3 2 C2 H3 CONECT H11 1 N1 CONECT H22 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 O3 END HET 3GC 30 HETNAM 3GC GAMMA-GLUTAMYLCYSTEINE FORMUL 3GC C8 H14 N2 O5 S1 RESIDUE 3GD 165 CONECT C 4 O CA CBW H CONECT N 3 CA CCC HN CONECT O 2 C HO CONECT O1 2 CAO HO1 CONECT CA 4 C N CB HA CONECT CB 4 CA OBC HB HBA CONECT CAL 4 CAM OAU OBF HAL CONECT CAM 4 CAL CAN OAR HAM CONECT CAN 4 CAM CAO OAS HAN CONECT CAO 4 O1 CAN CAP HAO CONECT CAP 4 CAO CAQ OAU HAP CONECT CAQ 4 CAP OAV HAQ HAQA CONECT OAR 2 CAM HOAR CONECT OAS 2 CAN HOAS CONECT OAU 2 CAL CAP CONECT OAV 2 CAQ HOAV CONECT CAW 4 CAX CBB OBD HAW CONECT CAX 4 CAW CAY OBE HAX CONECT CAY 4 CAX CAZ OBF HAY CONECT CAZ 4 CAY CBA OBG HAZ CONECT CBA 4 CAZ OBH HBAA HBAB CONECT CBB 4 CAW OBC OBG HBB CONECT OBC 2 CB CBB CONECT OBD 2 CAW HOBD CONECT OBE 2 CAX HOBE CONECT OBF 2 CAL CAY CONECT OBG 2 CAZ CBB CONECT OBH 2 CBA HOBH CONECT CBI 4 CBJ HBI HBIA HBIB CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 3 CBU CBW HBV CONECT CBW 3 C CBV HBW CONECT CCC 3 N OCD CCE CONECT OCD 1 CCC CONECT CCE 4 CCC CCF HCE HCEA CONECT CCF 4 CCE CCG HCF HCFA CONECT CCG 4 CCF CCH HCG HCGA CONECT CCH 4 CCG CCI HCH HCHA CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ CCL HCK HCKA CONECT CCL 4 CCK CCM HCL HCLA CONECT CCM 4 CCL CCN HCM HCMA CONECT CCN 4 CCM CCO HCN HCNA CONECT CCO 4 CCN CCP HCO HCOA CONECT CCP 4 CCO CCQ HCP HCPA CONECT CCQ 4 CCP CCR HCQ HCQA CONECT CCR 4 CCQ CCS HCR HCRA CONECT CCS 4 CCR CCT HCS HCSA CONECT CCT 4 CCS CCU HCT HCTA CONECT CCU 4 CCT CCV HCU HCUA CONECT CCV 4 CCU CCW HCV HCVA CONECT CCW 4 CCV CCX HCW HCWA CONECT CCX 4 CCW CCY HCX HCXA CONECT CCY 4 CCX HCY HCYA HCYB CONECT H 1 C CONECT HN 1 N CONECT HO 1 O CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAV 1 OAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HOBH 1 OBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT HCNA 1 CCN CONECT HCO 1 CCO CONECT HCOA 1 CCO CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HCQ 1 CCQ CONECT HCQA 1 CCQ CONECT HCR 1 CCR CONECT HCRA 1 CCR CONECT HCS 1 CCS CONECT HCSA 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HCU 1 CCU CONECT HCUA 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCW 1 CCW CONECT HCWA 1 CCW CONECT HCX 1 CCX CONECT HCXA 1 CCX CONECT HCY 1 CCY CONECT HCYA 1 CCY CONECT HCYB 1 CCY CONECT HCJA 1 CCJ CONECT HCKA 1 CCK CONECT HCLA 1 CCL CONECT HCMA 1 CCM CONECT HBUA 1 CBU END HET 3GD 165 HETNAM 3GD N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D- HETNAM 2 3GD glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosana HETNAM 3 3GD mide FORMUL 3GD C52 H99 N1 O13 RESIDUE 3GH 157 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A C4A H3A H3AA CONECT C4A 4 C3A O4A C5M H4AA CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4AA 1 C4A CONECT HO4A 1 O4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET 3GH 157 HETNAM 3GH N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]- HETNAM 2 3GH 3-hydroxyoctadecan-2-yl}hexacosanamide FORMUL 3GH C50 H99 N1 O7 RESIDUE 3GL 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB OH CD HG CONECT OH 2 CG HH CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG 1 CG CONECT HH 1 OH CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET 3GL 20 HETSYN 3GL 4-HYDROXY-GLUTAMIC-ACID HETNAM 3GL (2S,4S)-2-amino-4-hydroxy-pentanedioic acid FORMUL 3GL C5 H9 N1 O5 RESIDUE 3GM 65 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C16 CONECT C9 3 C4 C8 C18 CONECT C10 3 C5 C7 C21 CONECT C11 3 C6 C12 O35 CONECT C12 3 C7 C11 O34 CONECT C13 3 C7 O29 O31 CONECT C14 3 C22 N27 O32 CONECT C15 3 C23 O30 O33 CONECT C16 4 C8 C19 H161 H162 CONECT C17 4 C20 O34 H171 H172 CONECT C18 4 C9 C19 C21 H18 CONECT C19 4 C16 C18 N27 H19 CONECT C20 4 C17 C24 O35 H20 CONECT C21 4 C10 C18 H211 H212 CONECT C22 4 C14 C25 H221 H222 CONECT C23 4 C15 C24 H231 H232 CONECT C24 4 C20 C23 H241 H242 CONECT C25 4 C22 C26 H251 H252 CONECT C26 4 C25 N28 H261 H262 CONECT N27 3 C14 C19 H27 CONECT N28 3 C26 H281 H282 CONECT O29 1 C13 CONECT O30 2 C15 H30 CONECT O31 2 C13 H31 CONECT O32 1 C14 CONECT O33 1 C15 CONECT O34 2 C12 C17 CONECT O35 2 C11 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 O31 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H27 1 N27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 O30 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 N28 CONECT H282 1 N28 END HET 3GM 65 HETNAM 3GM (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro- HETNAM 2 3GM 1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih HETNAM 3 3GM ydro-1,4-benzodioxine-5-carboxylic acid FORMUL 3GM C26 H30 N2 O7 RESIDUE 3GN 34 CONECT C4 3 C5 C3 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H6 CONECT C8 3 C13 N7 N9 CONECT C10 3 C5 N11 O12 CONECT C13 4 C8 C17 N14 C18 CONECT C15 4 N14 C16 H15 H15A CONECT C17 4 C13 C16 H17 H17A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N7 CONECT N7 2 C8 C3 CONECT N9 3 C4 C8 HN9 CONECT N11 3 C10 HN11 HN1A CONECT O12 1 C10 CONECT N14 3 C13 C15 HN14 CONECT C16 4 C15 C17 H16 H16A CONECT C18 4 C13 H18 H18A H18B CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 3GN 34 HETNAM 3GN 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-car HETNAM 2 3GN boxamide FORMUL 3GN C13 H16 N4 O1 RESIDUE 3GO 66 CONECT C28 3 C35 C25 H28 CONECT C35 3 C28 C40 C36 CONECT C40 3 C35 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 N37 H38 CONECT N37 2 C38 C36 CONECT C36 3 C35 N37 C27 CONECT C27 3 C36 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C28 C26 C24 CONECT C24 4 C25 N23 H24 H24A CONECT N23 3 C24 C6 HN23 CONECT C6 3 N23 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 C4 C9 CONECT C4 3 C8 N10 N1 CONECT N10 3 C4 HN10 HN1A CONECT N1 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N5 CONECT N5 3 C6 C9 C11 CONECT C11 4 N5 O12 C31 H11 CONECT O12 2 C11 C13 CONECT C31 4 C11 O34 C32 H31 CONECT O34 2 C31 HO34 CONECT C32 4 C31 O33 C13 H32 CONECT O33 2 C32 HO33 CONECT C13 4 O12 C32 C14 H13 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C29 C21 CONECT C29 2 C20 N30 CONECT N30 1 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H28 1 C28 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN23 1 N23 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H31 1 C31 CONECT HO34 1 O34 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET 3GO 66 HETSYN 3GO 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]aden HETSYN 2 3GO osine HETNAM 3GO 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamin HETNAM 2 3GO o)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]b HETNAM 3 3GO enzonitrile FORMUL 3GO C28 H26 N8 O4 RESIDUE 3GP 38 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 3GP 38 HETNAM 3GP GUANOSINE-3'-MONOPHOSPHATE FORMUL 3GP C10 H14 N5 O8 P1 RESIDUE 3GR 12 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 3 C2 O3 H3 CONECT O3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 END HET 3GR 12 HETSYN 3GR (2R)-2,3-DIHYDROXYPROPANAL HETNAM 3GR GLYCERALDEHYDE FORMUL 3GR C3 H6 O3 RESIDUE 3GU 45 CONECT C1 4 N6 C21 C24 H1 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C1 C6 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 4 C1 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C1 C23 H24 H24A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 3GU 45 HETNAM 3GU N6-cyclopentyladenosine FORMUL 3GU C15 H21 N5 O4 RESIDUE 3GV 27 CONECT O13 1 C9 CONECT C9 3 O13 C10 N8 CONECT C10 4 C9 C11 H10 H10A CONECT N8 3 C9 C12 C4 CONECT C12 4 N8 C11 H12 H12A CONECT C11 4 C10 C12 C14 H11 CONECT C14 3 C11 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT C4 3 N8 C5 C3 CONECT C5 3 C4 O7 C6 CONECT O7 2 C5 HO7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT HO15 1 O15 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET 3GV 27 HETNAM 3GV (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic HETNAM 2 3GV acid FORMUL 3GV C11 H11 N1 O4 RESIDUE 3GW 75 CONECT CBD 3 OAD CBE H1 CONECT OAD 1 CBD CONECT CBE 3 CBD SBB CAP CONECT SBB 2 CBE CBF CONECT CAP 3 CBE CAQ H4 CONECT CAQ 3 CAP CBF H5 CONECT CBF 3 SBB CAQ CBG CONECT CBG 3 CBF CAR CBH CONECT CAR 3 CBG NBS H7 CONECT CBH 3 CBG OAE NAV CONECT OAE 1 CBH CONECT NAV 3 CBH CBI H8 CONECT CBI 3 NAV OAF NBS CONECT OAF 1 CBI CONECT NBS 3 CAR CBI C1' CONECT C1' 4 NBS O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 O4' C3' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PBT CONECT PBT 4 O5' OAN OAG OBA CONECT OAN 2 PBT H17 CONECT OAG 1 PBT CONECT OBA 2 PBT PBU CONECT PBU 4 OBA OAO OAH O1 CONECT OAO 1 PBU CONECT OAH 2 PBU H18 CONECT O1 2 PBU C1 CONECT C1 4 O1 O5 C2 H19 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H20 CONECT C6 4 C5 O6 H21 H22 CONECT O6 2 C6 H23 CONECT C4 4 C5 O4 C3 H24 CONECT O4 2 C4 H25 CONECT C3 4 C4 O3 C2 H26 CONECT O3 2 C3 H27 CONECT C2 4 C1 C3 N2 H28 CONECT N2 3 C2 CBC H29 CONECT CBC 3 N2 CAA OAC CONECT CAA 4 CBC H30 H31 H32 CONECT OAC 1 CBC CONECT H1 1 CBD CONECT H4 1 CAP CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H8 1 NAV CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' xxCONECT H17 1 OAN xxCONECT H18 1 OAH CONECT H19 1 C1 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 O6 CONECT H24 1 C4 CONECT H25 1 O4 CONECT H26 1 C3 CONECT H27 1 O3 CONECT H28 1 C2 CONECT H29 1 N2 CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 CAA END HET 3GW 75 HETNAM 3GW 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-d HETNAM 2 3GW eoxy-alpha-D-galactosyl)-diphosphate FORMUL 3GW C22 H29 N3 O18 P2 S1 RESIDUE 3H1 57 CONECT C01 3 C02 C06 O09 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 C08 CONECT C04 3 C03 C05 CL12 CONECT C05 3 C04 C06 O11 CONECT C06 3 C01 C05 C13 CONECT C07 3 C02 O10 H07 CONECT C08 4 C03 H08 H08A H08B CONECT O09 2 C01 HO09 CONECT O10 1 C07 CONECT O11 2 C05 HO11 CONECT CL12 1 C04 CONECT C13 4 C06 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C15 C18 H29 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 C24 C28 CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 O26 CONECT C24 4 C19 C23 C27 H24 CONECT C25 4 C20 H25 H25A H25B CONECT O26 1 C23 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C19 H28 H28A H28B CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT HO09 1 O09 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C17 END HET 3H1 57 HETSYN 3H1 ASCOCHLORIN HETNAM 3H1 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[ HETNAM 2 3H1 (1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-di HETNAM 3 3H1 en-1-yl}benzaldehyde FORMUL 3H1 C23 H29 Cl1 O4 RESIDUE 3H9 98 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2AA CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H1B 1 C1B CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET 3H9 98 HETNAM 3H9 (S)-3-Hydroxyhexanoyl-CoA FORMUL 3H9 C27 H42 N7 O18 P3 S1 4- RESIDUE 3HA 18 CONECT O8 2 C7 HO8 CONECT C7 3 O8 O9 C2 CONECT O9 1 C7 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O11 C3 CONECT O11 2 C4 H11 CONECT C3 3 C2 C4 N10 CONECT N10 3 C3 H101 H102 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 O11 CONECT H101 1 N10 CONECT H102 1 N10 END HET 3HA 18 HETSYN 3HA 2-AMINO-3-HYDROXYBENZOIC ACID HETNAM 3HA 3-HYDROXYANTHRANILIC ACID FORMUL 3HA C7 H7 N1 O3 RESIDUE 3HB 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 HO3 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET 3HB 16 HETNAM 3HB 3-HYDROXYBENZOIC ACID FORMUL 3HB C7 H6 O3 RESIDUE 3HC 96 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET 3HC 96 HETSYN 3HC 3-HYDROXYBUTYRYL-COENZYME A HETNAM 3HC 3-HYDROXYBUTANOYL-COENZYME A FORMUL 3HC C25 H42 N7 O18 P3 S1 RESIDUE 3HD 26 CONECT C1 4 C2 O5 H1 HC1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CH3 CONECT CH3 4 O3 H31 H32 H33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HC1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT H33 1 CH3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 3HD 26 HETNAM 3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL FORMUL 3HD C7 H14 O5 RESIDUE 3HF 90 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C7 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C11 H5 CONECT C6 3 C10 C12 H6 CONECT C7 3 C2 C15 H7 CONECT C8 3 C3 C17 H8 CONECT C9 3 C4 C17 H9 CONECT C10 3 C6 C18 H10 CONECT C11 3 C5 C19 H11 CONECT C12 3 C6 C20 H12 CONECT C13 3 C18 C20 H13 CONECT C14 3 C16 N37 H14 CONECT C15 3 C7 C16 C19 CONECT C16 3 C14 C15 C21 CONECT C17 3 C8 C9 C26 CONECT C18 3 C10 C13 C27 CONECT C19 3 C11 C15 N37 CONECT C20 3 C12 C13 O44 CONECT C21 3 C16 N38 O41 CONECT C22 3 N37 N40 O42 CONECT C23 4 C28 H23 H23A H23B CONECT C24 4 C29 H24 H24A H24B CONECT C25 4 O44 H25 H25A H25B CONECT C26 4 C17 C35 H26 H26A CONECT C27 4 C18 N39 H27 H27A CONECT C28 4 C23 C30 H28 H28A CONECT C29 4 C24 C31 H29 H29A CONECT C30 4 C28 C32 H30 H30A CONECT C31 4 C29 C33 H31 H31A CONECT C32 4 C30 N40 H32 H32A CONECT C33 4 C31 N40 H33 H33A CONECT C34 4 C36 N39 H34 H34A CONECT C35 4 C26 C36 N38 H35 CONECT C36 4 C34 C35 O43 H36 CONECT N37 3 C14 C19 C22 CONECT N38 3 C21 C35 HN38 CONECT N39 3 C27 C34 HN39 CONECT N40 3 C22 C32 C33 CONECT O41 1 C21 CONECT O42 1 C22 CONECT O43 2 C36 HO43 CONECT O44 2 C20 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN38 1 N38 CONECT HN39 1 N39 CONECT HO43 1 O43 END HET 3HF 90 HETNAM 3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)am HETNAM 2 3HF ino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxami HETNAM 3 3HF de FORMUL 3HF C36 H46 N4 O4 RESIDUE 3HG 18 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 END HET 3HG 18 HETSYN 3HG 3-HYDROXYGLUTARIC ACID HETNAM 3HG 3-HYDROXYPENTANEDIOIC ACID FORMUL 3HG C5 H8 O5 RESIDUE 3HH 82 CONECT C1 3 C4 C10 H1 CONECT F1 1 C56 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 C3 H2 CONECT F2 1 C54 CONECT N2 1 C7 CONECT C3 3 C2 C4 C34 CONECT C4 3 C1 C3 C6 CONECT C5 3 C6 C9 H5 CONECT C6 3 N1 C4 C5 CONECT C7 2 N2 C10 CONECT C8 4 C18 H8 H8A H8B CONECT C9 3 C5 C10 H9 CONECT C10 3 C1 C7 C9 CONECT C11 3 N1 N12 O33 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H13 H13A H13B CONECT C14 4 N12 C15 H14 H14A CONECT C15 4 C14 C18 H15 H15A CONECT C18 4 C8 C15 H18 H18A CONECT O33 1 C11 CONECT C34 3 C3 N35 O46 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C37 C48 H36 CONECT C37 4 C36 C38 O63 H37 CONECT C38 4 C37 N39 H38 H38A CONECT N39 3 C38 C42 HN39 CONECT C42 4 N39 C43 H42 H42A CONECT C43 3 C42 C67 C71 CONECT O46 1 C34 CONECT C48 4 C36 C50 H48 H48A CONECT C50 3 C48 C53 C57 CONECT C53 3 C50 C54 H53 CONECT C54 3 F2 C53 C55 CONECT C55 3 C54 C56 H55 CONECT C56 3 F1 C55 C57 CONECT C57 3 C50 C56 H57 CONECT O63 2 C37 HO63 CONECT C67 3 C43 C68 H67 CONECT C68 3 C67 C69 O76 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C43 C70 H71 CONECT O76 2 C68 C77 CONECT C77 4 O76 H77 H77A H77B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT HO63 1 O63 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 END HET 3HH 82 HETNAM 3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl) HETNAM 2 3HH -2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methy HETNAM 3 3HH l-1H-indole-1,3-dicarboxamide FORMUL 3HH C34 H37 F2 N5 O4 RESIDUE 3HI 77 CONECT N1 3 C5 C7 C12 CONECT C5 3 N1 C27 C1 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C11 C9 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 O2 C23 CONECT C28 3 C22 C19 H28 CONECT O7 1 C36 CONECT C36 3 O7 O6 C35 CONECT O6 2 C36 HO6 CONECT C35 4 C36 C11 H35 H35A CONECT C11 4 C10 C35 O3 H11 CONECT O3 2 C11 HO3 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C2 3 C12 C1 C3 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT O2 2 C26 HO2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT HO6 1 O6 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H23 1 C23 CONECT H29 1 C29 END HET 3HI 77 HETNAM 3HI (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carba HETNAM 2 3HI moyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-di HETNAM 3 3HI hydroxyheptanoic acid FORMUL 3HI C33 H35 F1 N2 O6 RESIDUE 3HK 58 CONECT N4 1 C21 CONECT C21 2 N4 C18 CONECT C18 3 C21 C17 C19 CONECT C17 3 C18 C16 H21 CONECT C16 3 C17 C15 H20 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C15 H23 CONECT C15 3 C16 C20 C14 CONECT C14 3 C15 C12 N3 CONECT C12 3 C14 C11 C13 CONECT C11 4 C12 C10 H18 H19 CONECT N3 2 C14 N2 CONECT N2 3 N3 C13 H2 CONECT C13 3 C12 N2 C22 CONECT C22 3 C13 C10 C23 CONECT C10 3 C11 C22 C9 CONECT C9 3 C10 C8 H17 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 O3 C8 CONECT O3 2 C24 C25 CONECT C25 4 O3 H25 H27 H26 CONECT C8 3 C9 C24 O2 CONECT O2 2 C8 C7 CONECT C7 4 O2 C6 H15 H16 CONECT C6 4 C7 C5 H13 H14 CONECT C5 4 C6 N1 H12 H11 CONECT N1 3 C5 C2 C3 CONECT C2 4 N1 C1 H6 H5 CONECT C1 4 C2 O1 H4 H3 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 O1 H10 H9 CONECT O1 2 C1 C4 CONECT H21 1 C17 CONECT H20 1 C16 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H2 1 N2 CONECT H17 1 C9 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H27 1 C25 CONECT H26 1 C25 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H12 1 C5 CONECT H11 1 C5 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H10 1 C4 CONECT H9 1 C4 END HET 3HK 58 HETNAM 3HK 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroi HETNAM 2 3HK ndeno[1,2-c]pyrazol-3-yl}benzonitrile FORMUL 3HK C25 H26 N4 O3 RESIDUE 3HL 15 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HOG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA OA OB CONECT OA 1 C CONECT OB 2 C HOB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HOG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB 1 OB END HET 3HL 15 HETNAM 3HL (3S)-3-HYDROXYBUTANOIC ACID FORMUL 3HL C4 H8 O3 RESIDUE 3HM 18 CONECT CAH 4 CAI HAH HAHA HAHB CONECT CAI 3 CAH NAJ CAC CONECT NAJ 2 CAI CAK CONECT CAK 3 NAJ CAE HAK CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE OAA OAG CONECT OAA 2 CAF HOAA CONECT OAG 1 CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAI CAD OAB CONECT OAB 2 CAC HOAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAK 1 CAK CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HOAB 1 OAB END HET 3HM 18 HETSYN 3HM 2-methyl-3-hydroxypyridine-5-carboxylic acid HETNAM 3HM 5-hydroxy-6-methylpyridine-3-carboxylic acid FORMUL 3HM C7 H7 N1 O3 RESIDUE 3HO 27 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 3HO 27 HETNAM 3HO (3S)-3-hydroxyoctanoic acid FORMUL 3HO C8 H16 O3 RESIDUE 3HP 19 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET 3HP 19 HETNAM 3HP 3-HYDROXYPHENYLACETATE FORMUL 3HP C8 H8 O3 RESIDUE 3HR 15 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C1 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET 3HR 15 HETNAM 3HR (3R)-3-hydroxybutanoic acid FORMUL 3HR C4 H8 O3 RESIDUE 3HT 35 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C10 3 N11 N9 H10 CONECT C13 3 C14 C12 H13 CONECT C15 3 C18 C14 C16 CONECT C17 3 C16 C12 N9 CONECT C21 3 S22 N20 O32 CONECT S22 1 C21 CONECT N20 3 C21 N19 HN20 CONECT N19 2 N20 C18 CONECT O32 2 C21 C18 CONECT C18 3 C15 N19 O32 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C12 3 C13 C17 N11 CONECT N11 2 C10 C12 CONECT N9 3 C6 C10 C17 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H1 H1A H1B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN20 1 N20 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 3HT 35 HETNAM 3HT 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxad HETNAM 2 3HT iazole-2(3H)-thione FORMUL 3HT C16 H12 N4 O2 S1 RESIDUE 3HU 39 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA NAZ HB HBA CONECT OAB 1 CAP CONECT OAD 1 CAT CONECT OAE 1 CAU CONECT OAF 2 CAP HOAF CONECT CAH 3 CAI SAO HAH CONECT CAI 3 CAH CAR HAI CONECT CAJ 3 SAN CAV HAJ CONECT CAK 3 SAN CAW HAK CONECT CAL 4 CAR NAY HAL HALA CONECT SAN 2 CAJ CAK CONECT SAO 2 CAH CAS CONECT CAP 3 OAB OAF CAS CONECT CAR 3 CAI CAL CAS CONECT CAS 3 SAO CAP CAR CONECT CAT 3 OAD CAV NAY CONECT CAU 3 OAE NAY NAZ CONECT CAV 3 CAJ CAT CAW CONECT CAW 3 CAK CAV NAZ CONECT NAY 3 CAL CAT CAU CONECT NAZ 3 CB CAU CAW CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET 3HU 39 HETNAM 3HU (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-Y HETNAM 2 3HU L)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE FORMUL 3HU C15 H13 N3 O6 S2 RESIDUE 3HX 39 CONECT NO 3 O2 O3 NH1 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA NA H1 H2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT NA 3 C O1' C1' CONECT O1' 2 NA HO1' CONECT NB 3 C2' HNB1 HNB2 CONECT C1' 4 NA C2' H1'1 H1'2 CONECT C2' 4 NB C1' H2'1 H2'2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HO1' 1 O1' CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 3HX 39 HETNAM 3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL} HETNAM 2 3HX -N'-NITROGUANIDINE FORMUL 3HX C8 H21 N7 O3 RESIDUE 3HY 17 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 O2 CONECT C8 3 C7 C3 H4 CONECT C2 4 O1 C3 H5 H6 CONECT O1 2 C2 H7 CONECT C3 3 C4 C8 C2 CONECT O2 2 C7 H8 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 O1 CONECT H8 1 O2 END HET 3HY 17 HETNAM 3HY 3-(hydroxymethyl)phenol FORMUL 3HY C7 H8 O2 RESIDUE 3I6 39 CONECT O15 2 C14 H15 CONECT C14 4 O15 C13 H141 H142 CONECT C13 4 C14 C15 N9 H13 CONECT C15 4 C13 H151 H152 H153 CONECT N9 3 C13 C9 H9 CONECT C9 3 N9 N10 C8 CONECT N10 2 C9 C11 CONECT C8 3 C9 BR1 C7 CONECT BR1 1 C8 CONECT C7 3 C8 N12 H7 CONECT N12 2 C7 C11 CONECT C11 3 N10 N12 N1 CONECT N1 3 C11 C2 H1 CONECT C2 3 N1 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C1 3 C2 C6 HA CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S1 CONECT S1 4 C5 O2 O3 N4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 H41N H42N CONECT H15 1 O15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H41N 1 N4 CONECT H42N 1 N4 END HET 3I6 39 HETNAM 3I6 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO HETNAM 2 3I6 )BENZENESULFONAMIDE FORMUL 3I6 C13 H16 Br1 N5 O3 S1 RESIDUE 3IB 28 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 O1 END HET 3IB 28 HETNAM 3IB 3-INDOLEBUTYRIC ACID FORMUL 3IB C12 H13 N1 O2 RESIDUE 3ID 18 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O1 2 C5 H1O CONECT O2 2 C6 H2O CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H1O 1 O1 CONECT H2O 1 O2 END HET 3ID 18 HETNAM 3ID 3H-INDOLE-5,6-DIOL FORMUL 3ID C8 H7 N1 O2 RESIDUE 3IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 3IG 55 HETNAM 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 3IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAM HETNAM 3 3IG IDE FORMUL 3IG C20 H26 N6 O3 RESIDUE 3IH 97 CONECT N1 2 C1 O1 CONECT C1 3 N1 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C35 CONECT O1 2 N1 C3 CONECT C4 3 C1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C9 C12 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 3 C8 O4 N4 CONECT O4 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C19 4 C20 C25 N5 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 C24 H231 H232 CONECT C24 3 C23 C30 C34 CONECT C25 4 C19 C26 H251 H252 CONECT C26 4 C25 C27 C29 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N6 H281 H282 CONECT N6 3 C28 C29 HN6 CONECT C29 3 C26 N6 O8 CONECT O8 1 C29 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C24 C33 H34 CONECT C35 4 C3 H351 H352 H353 CONECT C18 3 C13 O5 N5 CONECT O5 1 C18 CONECT N5 3 C19 C18 HN5 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN6 1 N6 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HN5 1 N5 END HET 3IH 97 HETSYN 3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHY HETSYN 2 3IH L-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLA HETSYN 3 3IH MINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-E HETSYN 4 3IH NOIC ACID BENZYL ESTER HETNAM 3IH N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~- HETNAM 2 3IH ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3 HETNAM 3 3IH -YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL 3IH C35 H48 N6 O8 RESIDUE 3II 77 CONECT C1 3 C2 C19 H1 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 O7 N8 CONECT C4 3 C2 C15 O17 CONECT O5 2 C6 C16 CONECT C6 4 O5 H6 H6A H6B CONECT O7 1 C3 CONECT N8 3 C3 C10 C11 CONECT C9 4 C10 C12 H9 H9A CONECT C10 4 N8 C9 H10 H10A CONECT C11 4 N8 C13 H11 H11A CONECT C12 4 C9 C13 C14 N20 CONECT C13 4 C11 C12 H13 H13A CONECT C14 3 C12 N21 O22 CONECT C15 3 C4 C16 H15 CONECT C16 3 O5 C15 C19 CONECT O17 2 C4 C18 CONECT C18 4 O17 H18 H18A H18B CONECT C19 3 C1 C16 H19 CONECT N20 3 C12 C23 C24 CONECT N21 3 C14 C23 C25 CONECT O22 1 C14 CONECT C23 4 N20 N21 H23 H23A CONECT C24 3 N20 C26 C27 CONECT C25 4 N21 C29 H25 H25A CONECT C26 3 C24 C31 H26 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C30 H28 CONECT C29 3 C25 O32 N33 CONECT C30 3 C28 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O32 1 C29 CONECT N33 3 C29 C34 HN33 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 3 C35 C37 C42 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 CL40 C41 CONECT CL40 1 C39 CONECT C41 3 C39 C42 H41 CONECT C42 3 C36 C41 CL43 CONECT CL43 1 C42 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 END HET 3II 77 HETNAM 3II N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphe HETNAM 2 3II nyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec- HETNAM 3 3II 3-yl}acetamide FORMUL 3II C32 H34 Cl2 N4 O5 RESIDUE 3IL 26 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C15 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 O11 O12 C13 CONECT O11 2 C10 H11 CONECT O12 1 C10 CONECT C13 4 C10 O14 C15 H13 CONECT O14 2 C13 H14 CONECT C15 4 C3 C13 H151 H152 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 3IL 26 HETSYN 3IL (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID HETNAM 3IL 3-(INDOL-3-YL) LACTATE FORMUL 3IL C11 H11 N1 O3 RESIDUE 3IN 106 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT N6 2 C32 C33 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 N8 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 C32 N1 CONECT C32 3 N6 C31 C36 CONECT C33 3 N6 C34 CL1 CONECT C34 3 C33 N7 N5 CONECT C35 4 N8 C37 H351 H352 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT N7 2 C34 C36 CONECT C36 3 C32 N7 H36 CONECT CL1 1 C33 CONECT C26 4 C27 N5 H261 H262 CONECT N8 3 C27 C35 C28 CONECT C37 4 C35 N5 H371 H372 CONECT N5 3 C34 C26 C37 CONECT C28 4 N8 H281 H282 H283 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 3IN 106 HETNAM 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-T HETNAM 2 3IN ERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZ HETNAM 3 3IN INYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-H HETNAM 4 3IN YDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE FORMUL 3IN C37 H55 Cl1 N8 O5 RESIDUE 3IO 24 CONECT CAO 3 CAG CAN CAM CONECT CAG 3 CAO CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAN HAF CONECT CAN 3 CAO CAF NAJ CONECT NAJ 3 CAN CAH HNAJ CONECT CAH 3 NAJ CAM HAH CONECT CAM 3 CAO CAH CAI CONECT CAI 4 CAM CAL HAI1 HAI2 CONECT CAL 3 CAI OAB CAK CONECT OAB 1 CAL CONECT CAK 3 CAL OAC OAA CONECT OAC 2 CAK HOAC CONECT OAA 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HNAJ 1 NAJ CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HOAC 1 OAC END HET 3IO 24 HETNAM 3IO 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID FORMUL 3IO C11 H9 N1 O3 RESIDUE 3IP 27 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 3IP 27 HETNAM 3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE FORMUL 3IP C12 H12 N2 O1 RESIDUE 3J8 26 CONECT C4 3 C5 C3 N8 CONECT C5 3 C4 C6 O19 CONECT C6 3 C5 C1 H6 CONECT C10 3 N7 C9 C11 CONECT C13 3 C11 C14 H13 CONECT C15 3 C9 C14 H15 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N7 CONECT N7 3 C10 C3 C16 CONECT N8 2 C4 C9 CONECT C9 3 C10 C15 N8 CONECT C11 3 C10 C13 H11 CONECT C14 3 C13 C15 H14 CONECT C16 4 N7 H16 H16A H16B CONECT O19 1 C5 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 END HET 3J8 26 HETSYN 3J8 Pyocyanin; Pyrocyanine; Sanasin; Sanazin HETNAM 3J8 5-methylphenazin-1(5H)-one FORMUL 3J8 C13 H10 N2 O1 RESIDUE 3JZ 56 CONECT C35 4 N30 H35 H35A H35B CONECT C34 4 S31 H34 H34A H34B CONECT N2 2 C7 C3 CONECT C7 3 N2 C6 H7 CONECT C6 3 C7 C8 C5 CONECT C13 3 C20 C17 C12 CONECT C20 3 C13 N30 C1 CONECT C21 3 C22 C15 N25 CONECT C8 4 C6 F29 F28 F27 CONECT C18 3 C19 C17 H18 CONECT C16 3 C11 C15 H16 CONECT C19 3 C18 C1 H19 CONECT O33 1 S31 CONECT S31 4 C34 O33 O32 N30 CONECT O32 1 S31 CONECT N30 3 C35 C20 S31 CONECT C17 3 C13 C18 H17 CONECT C1 3 C20 C19 H1 CONECT C12 4 C13 N10 H12 H12A CONECT N10 3 C12 C5 HN10 CONECT C5 3 C6 N10 N4 CONECT F29 1 C8 CONECT F28 1 C8 CONECT F27 1 C8 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N9 CONECT N9 3 C3 C11 HN9 CONECT C11 3 C16 N9 C14 CONECT C14 3 C11 C22 H14 CONECT C22 3 C21 C14 C23 CONECT C23 4 C22 C24 H23 H23A CONECT C15 3 C21 C16 H15 CONECT N25 3 C21 C24 HN25 CONECT C24 3 C23 N25 O26 CONECT O26 1 C24 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN10 1 N10 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H15 1 C15 CONECT HN25 1 N25 END HET 3JZ 56 HETNAM 3JZ N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am HETNAM 2 3JZ ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phe HETNAM 3 3JZ nyl}methanesulfonamide FORMUL 3JZ C22 H21 F3 N6 O3 S1 RESIDUE 3KC 37 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C8 CL7 CONECT C8 3 C6 C2 H8 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C26 C16 C18 CONECT C21 3 C26 N20 N22 CONECT C24 3 N22 C25 H24 CONECT C26 3 C17 C21 C25 CONECT O1 2 C2 HO1 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT C9 3 C5 N10 C25 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C11 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C21 C19 CONECT N22 3 C21 C24 HN22 CONECT C25 3 C24 C26 C9 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H24 1 C24 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN22 1 N22 END HET 3KC 37 HETNAM 3KC 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phe HETNAM 2 3KC nol FORMUL 3KC C20 H12 Cl1 N3 O1 RESIDUE 3KE 54 CONECT C3 3 C22 C2 H3 CONECT C22 3 C3 C23 C5 CONECT C7 3 N2 C8 O3 CONECT N2 3 C7 C11 HN2 CONECT C11 4 N2 C20 H11 H11A CONECT C9 3 C12 C18 C24 CONECT C12 3 C9 C14 H12 CONECT C14 3 C12 C20 H14 CONECT C20 3 C11 C14 C16 CONECT C16 3 C20 C18 H16 CONECT C18 3 C9 C16 H18 CONECT C2 3 C3 C6 H2 CONECT C23 3 C22 C8 H23 CONECT C8 3 C7 C23 C6 CONECT C6 3 C2 C8 H6 CONECT O3 1 C7 CONECT C24 3 C9 O4 O5 CONECT O4 2 C24 HO4 CONECT O5 1 C24 CONECT N1 2 N5 C5 CONECT N5 3 N1 N3 C1 CONECT N3 2 N5 N4 CONECT N4 2 N3 C5 CONECT C5 3 C22 N1 N4 CONECT C1 4 N5 C4 H1 H1A CONECT C21 3 C15 C17 O1 CONECT C15 3 C21 C10 H15 CONECT C10 3 C15 C4 H10 CONECT C4 3 C1 C10 C19 CONECT C19 3 C4 C17 H19 CONECT C17 3 C21 C19 H17 CONECT O1 2 C21 C13 CONECT C13 4 O1 H13 H13A H13B CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H23 1 C23 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET 3KE 54 HETSYN 3KE 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)m HETSYN 2 3KE ethyl)benzoic acid HETNAM 3KE 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}ca HETNAM 2 3KE rbonyl)amino]methyl}benzoic acid FORMUL 3KE C24 H21 N5 O4 RESIDUE 3KJ 30 CONECT OA1 2 C H1 CONECT C 3 OA1 OA2 CA CONECT OA2 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ H13 CONECT NH2 3 CZ C1 OH CONECT C1 4 NH2 H15 H16 H17 CONECT OH 2 NH2 H18 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 OH END HET 3KJ 30 HETNAM 3KJ N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine FORMUL 3KJ C7 H16 N4 O3 RESIDUE 3KL 65 CONECT C2 4 C3 C1 H1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H3 H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C1 4 C2 C10 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C14 H12 CONECT C9 4 C8 C10 C11 H13 CONECT C10 4 C5 C1 C9 C19 CONECT C11 4 C9 C12 H14 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C13 C16 C20 H23 CONECT C18 4 C13 H24 H25 H26 CONECT C19 4 C10 H27 H28 H29 CONECT C20 4 C17 C21 C22 H30 CONECT C21 4 C20 H31 H32 H33 CONECT C22 4 C20 C23 H34 H35 CONECT C23 4 C22 C24 H36 H37 CONECT C24 3 C23 OT1 OT2 CONECT OT1 2 C24 H38 CONECT OT2 1 C24 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 OT1 END HET 3KL 65 HETSYN 3KL 3-keto-lithocholic acid HETNAM 3KL (5beta,9beta)-3-oxocholan-24-oic acid FORMUL 3KL C24 H38 O3 RESIDUE 3KP 11 CONECT CL 1 C1 CONECT C1 4 CL C2 C3 H1 CONECT CL1 1 C3 CONECT C2 4 C1 CL2 H2 H2A CONECT CL2 1 C2 CONECT C3 4 C1 CL1 H3 H3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 END HET 3KP 11 HETNAM 3KP 1,2,3-trichloropropane FORMUL 3KP C3 H5 Cl3 RESIDUE 3KR 58 CONECT S1 4 C2 C8 O12 O13 CONECT C2 3 S1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 S1 C9 C15 C19 CONECT C9 3 C8 N10 O14 CONECT N10 2 C9 O11 CONECT O11 1 N10 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O14 1 C9 CONECT C15 4 C8 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C8 C18 H19 H19A CONECT C20 4 N17 C21 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT O24 2 C5 C25 CONECT C25 3 O24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 C32 CONECT C32 4 O31 F33 F34 F35 CONECT F33 1 C32 CONECT F34 1 C32 CONECT F35 1 C32 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET 3KR 58 HETNAM 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phe HETNAM 2 3KR noxy]phenyl}sulfonyl)piperidine-4-carboxamide FORMUL 3KR C22 H23 F3 N2 O7 S1 RESIDUE 3L1 31 CONECT N6 3 C6 HN6 HN6A CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 3L1 31 HETSYN 3L1 L-2'-deoxyadenosine HETNAM 3L1 (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr HETNAM 2 3L1 oxymethyl)furan-3-ol FORMUL 3L1 C10 H13 N5 O3 RESIDUE 3LA 37 CONECT O21 1 C21 CONECT O22 2 C21 H22 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 O15 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT O15 1 C23 CONECT H22 1 O22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 3LA 37 HETSYN 3LA 3-OXO-LAURIC ACID HETNAM 3LA 3-OXODODECANOIC ACID FORMUL 3LA C12 H22 O3 RESIDUE 3LD 28 CONECT C4 3 C6 C2 H1 CONECT C5 3 C6 C3 H2 CONECT C6 3 C4 C5 C11 CONECT C7 3 C8 C9 H3 CONECT C8 3 C7 C12 N14 CONECT C10 3 C9 N13 O16 CONECT C1 3 C2 C3 H4 CONECT C2 3 C4 C1 H5 CONECT C3 3 C5 C1 H6 CONECT C9 3 C7 C10 O15 CONECT C11 4 C6 C12 H7 H8 CONECT C12 4 C8 C11 H9 H10 CONECT N13 2 C10 N14 CONECT N14 3 C8 N13 H11 CONECT O15 1 C9 CONECT O16 2 C10 H12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 N14 CONECT H12 1 O16 END HET 3LD 28 HETNAM 3LD 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one FORMUL 3LD C12 H12 N2 O2 RESIDUE 3LG 77 CONECT C1 4 O1 H11A H12A H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C24 C15 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT N1 3 C9 C12 C17 CONECT C9 3 N1 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C11 H12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O6 C14 C16 CONECT C16 3 C10 C15 H16 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HO4 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO4 1 O4 END HET 3LG 77 HETNAM 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL) HETNAM 2 3LG -6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID FORMUL 3LG C32 H35 N3 O7 RESIDUE 3LI 77 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 HN02 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 3 C03 C06 C11 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C11 CONECT C10 4 C09 H10 H10A H10B CONECT C11 3 C05 C09 N12 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 N32 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N19 CONECT N18 2 C13 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT C25 3 N22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 CL31 CONECT CL31 1 C30 CONECT N32 3 C15 C33 C36 CONECT C33 4 N32 S34 H33 H33A CONECT S34 2 C33 C35 CONECT C35 4 S34 C36 H35 H35A CONECT C36 4 N32 C35 C37 H36 CONECT C37 3 C36 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 HN39 CONECT C40 4 N39 C41 H40 H40A CONECT C41 3 C40 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 O44 HN43 CONECT O44 2 N43 HO44 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN02 1 N02 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN12 1 N12 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HN43 1 N43 CONECT HO44 1 O44 END HET 3LI 77 HETNAM 3LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth HETNAM 2 3LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl) HETNAM 3 3LI -N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-car HETNAM 4 3LI boxamide FORMUL 3LI C28 H33 Cl1 N10 O4 S1 RESIDUE 3LM 43 CONECT C 3 O1 CA O2 CONECT N 3 CA C4A HN CONECT O1 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 3 CA CG HB CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT C2A 4 C2 H2A H2A1 H2A2 CONECT C4A 4 N C4 H4A H4A1 CONECT C5A 4 C5 OP4 H5A H5A1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT O2 2 C H2 CONECT HN 1 N CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H4A 1 C4A CONECT H4A1 1 C4A CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT H2 1 O2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 3LM 43 HETNAM 3LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 3LM ridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic HETNAM 3 3LM acid FORMUL 3LM C13 H19 N2 O7 P1 S1 RESIDUE 3LP 57 CONECT OAB 2 CAW HAB CONECT CAW 4 OAB CAO CAP HAW CONECT CAO 4 CAW NAQ HAO1 HAO2 CONECT NAQ 3 CAO CAX HAQ CONECT CAX 4 NAQ CAN CAM HAX CONECT CAN 4 CAX CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAF HAJ1 HAJ2 CONECT CAF 4 CAJ CAI HAF1 HAF2 CONECT CAI 4 CAF CAM HAI1 HAI2 CONECT CAM 4 CAX CAI HAM1 HAM2 CONECT CAP 4 CAW NAY HAP1 HAP2 CONECT NAY 3 CAP CAV CAT CONECT CAV 3 NAY CAD CAU CONECT CAD 3 CAV CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAA CAE CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAE 3 CAR CAU HAE CONECT CAU 3 CAV CAE CAS CONECT CAS 3 CAU CAT CAK CONECT CAT 3 NAY CAS CAL CONECT CAK 4 CAS CAG HAK1 HAK2 CONECT CAG 4 CAK CAH HAG1 HAG2 CONECT CAH 4 CAG CAL HAH1 HAH2 CONECT CAL 4 CAT CAH HAL1 HAL2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW 1 CAW CONECT HAB 1 OAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ 1 NAQ CONECT HAX 1 CAX CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN END HET 3LP 57 HETNAM 3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL HETNAM 2 3LP -9(2H)-YL)PROPAN-2-OL FORMUL 3LP C22 H32 N2 O1 RESIDUE 3LR 23 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT O5 2 C5 HO5 CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO5 1 O5 END HET 3LR 23 HETSYN 3LR 3-deoxy-L-rhamnonic acid HETNAM 3LR 3,6-dideoxy-L-arabino-hexonic acid FORMUL 3LR C6 H12 O5 RESIDUE 3LV 57 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT O2 1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 C15 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C4 N8 H8 H8A CONECT N8 3 C8 C9 C12 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 N8 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N5 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N5 C17 C19 C20 CONECT C19 4 C18 O19 H19 H19A CONECT O19 2 C19 HO19 CONECT C20 4 C18 O20 H20 H20A CONECT O20 2 C20 HO20 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO20 1 O20 END HET 3LV 57 HETNAM 3LV 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dip HETNAM 2 3LV ropylamino)methyl]benzoic acid FORMUL 3LV C20 H30 N2 O5 RESIDUE 3M1 28 CONECT OAA 1 CAM CONECT OAB 1 NAT CONECT OAC 2 CAN HOAC CONECT OAD 2 CAP HOAD CONECT OAE 1 NAT CONECT FAF 1 CAO CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 3 CAN CAQ HAK CONECT CAL 3 CAQ CAS HAL CONECT CAM 3 OAA CAQ CAR CONECT CAN 3 OAC CAK CAP CONECT CAO 3 FAF CAI CAR CONECT CAP 3 OAD CAN CAS CONECT CAQ 3 CAK CAL CAM CONECT CAR 3 CAJ CAM CAO CONECT CAS 3 CAL CAP NAT CONECT NAT 3 OAB OAE CAS CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET 3M1 28 HETNAM 3M1 (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone FORMUL 3M1 C13 H8 F1 N1 O5 RESIDUE 3M2 27 CONECT CAA 4 NAR HAA HAAA HAAB CONECT NAB 3 CAO HNAB HNAA CONECT OAC 1 CAP CONECT OAD 2 CAK HOAD CONECT BRAE 1 CAM CONECT BRAF 1 CAN CONECT CAG 3 CAL CAQ HAG CONECT CAH 3 CAL CAM HAH CONECT CAI 3 CAL CAN HAI CONECT NAJ 2 CAO CAP CONECT CAK 3 OAD CAM CAN CONECT CAL 3 CAG CAH CAI CONECT CAM 3BRAE CAH CAK CONECT CAN 3BRAF CAI CAK CONECT CAO 3 NAB NAJ NAR CONECT CAP 3 OAC NAJ CAQ CONECT CAQ 3 CAG CAP NAR CONECT NAR 3 CAA CAO CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET 3M2 27 HETNAM 3M2 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-met HETNAM 2 3M2 hyl-1,5-dihydro-4H-imidazol-4-one FORMUL 3M2 C11 H9 Br2 N3 O2 RESIDUE 3M3 35 CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 CAP HAB HABA HABB CONECT FAC 1 CAN CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH OAM HAI HAIA CONECT CAJ 4 CAH CAR HAJ HAJA CONECT NAK 3 NAL CAO HNAK CONECT NAL 2 NAK CAP CONECT OAM 2 CAI CAQ CONECT CAN 3 FAC CAF CAQ CONECT CAO 3 CAA NAK CAR CONECT CAP 3 CAB NAL CAR CONECT CAQ 3 CAG OAM CAN CONECT CAR 3 CAJ CAO CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK END HET 3M3 35 HETNAM 3M3 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole FORMUL 3M3 C14 H17 F1 N2 O1 RESIDUE 3M4 33 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAB 3 CAC CAF HAB CONECT CAC 3 CAB CAG HAC CONECT CAD 3 CAH NAK HAD CONECT CAE 3 CAI NAK HAE CONECT CAF 3 CAB CAQ HAF CONECT CAG 3 CAC CAS HAG CONECT CAH 3 CAD CAP HAH CONECT CAI 3 CAE CAP HAI CONECT CAJ 4 CAA OAN HAJ HAJA CONECT NAK 2 CAD CAE CONECT NAL 2 OAO CAR CONECT NAM 2 CAR CAT CONECT OAN 2 CAJ CAQ CONECT OAO 2 NAL CAT CONECT CAP 3 CAH CAI CAR CONECT CAQ 3 CAF OAN CAS CONECT CAR 3 NAL NAM CAP CONECT CAS 3 CAG CAQ CAT CONECT CAT 3 NAM OAO CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 3M4 33 HETNAM 3M4 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine FORMUL 3M4 C15 H13 N3 O2 RESIDUE 3MA 19 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 CN3 C2 CONECT CN3 4 N3 H31 H32 H33 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT H31 1 CN3 CONECT H32 1 CN3 CONECT H33 1 CN3 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET 3MA 19 HETNAM 3MA 6-AMINO-3-METHYLPURINE FORMUL 3MA C6 H8 N5 1+ RESIDUE 3MB 20 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 END HET 3MB 20 HETNAM 3MB 3-METHOXYBENZAMIDE FORMUL 3MB C8 H9 N1 O2 RESIDUE 3MC 17 CONECT N3 3 CN3 C2 C4 CONECT CN3 4 N3 H31 H32 H33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H31 1 CN3 CONECT H32 1 CN3 CONECT H33 1 CN3 CONECT HN1 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 3MC 17 HETNAM 3MC 3-METHYLCYTOSINE FORMUL 3MC C5 H8 N3 O1 1+ RESIDUE 3MD 19 CONECT N 3 CA H H2 CONECT CB 4 CG CA CB1 HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT CA 4 N CB C HA CONECT CB1 4 CB HB11 HB12 HB13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HD2 1 OD2 CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HXT 1 OXT END HET 3MD 19 HETNAM 3MD 2S,3S-3-METHYLASPARTIC ACID FORMUL 3MD C5 H9 N1 O4 RESIDUE 3ME 58 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' HE'1 HE'2 CONECT CF' 4 CE' NG' HF'1 HF'2 CONECT NG' 3 CF' CI' CJ' CONECT CI' 4 NG' HI'1 HI'2 HI'3 CONECT CJ' 4 NG' HJ'1 HJ'2 HJ'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HC6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HI'1 1 CI' CONECT HI'2 1 CI' CONECT HI'3 1 CI' CONECT HJ'1 1 CJ' CONECT HJ'2 1 CJ' CONECT HJ'3 1 CJ' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT OXT 2 P HXT xxCONECT HXT 1 OXT END HET 3ME 58 HETNAM 3ME 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine HETNAM 2 3ME 5'-(dihydrogen phosphate) FORMUL 3ME C16 H28 N3 O10 P1 RESIDUE 3MF 27 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 C7 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 3MF 27 HETNAM 3MF 3-O-METHYLFRUCTOSE IN LINEAR FORM FORMUL 3MF C7 H14 O6 RESIDUE 3MG 27 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET 3MG 27 HETNAM 3MG 3-O-methyl-beta-D-glucopyranose FORMUL 3MG C7 H14 O6 RESIDUE 3MI 27 CONECT OAA 2 CAM HOAA CONECT OAB 1 CAM CONECT CAE 3 CAF CAP HAE CONECT CAF 3 CAE CAS HAF CONECT CAG 3 CAN CAO HAG CONECT CAH 3 CAN CAQ HAH CONECT CAI 3 CAO CAQ HAI CONECT CAJ 3 CAP CAT HAJ CONECT NAK 2 CAR CAS CONECT OAL 2 CAR CAT CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAG CAH CLC CONECT CAO 3 CAG CAI CLD CONECT CAP 3 CAE CAJ CAM CONECT CAQ 3 CAH CAI CAR CONECT CAR 3 NAK OAL CAQ CONECT CAS 3 CAF NAK CAT CONECT CAT 3 CAJ OAL CAS CONECT CLC 1 CAN CONECT CLD 1 CAO CONECT HOAA 1 OAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET 3MI 27 HETSYN 3MI Tafamidis HETNAM 3MI 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic aci HETNAM 2 3MI d FORMUL 3MI C14 H7 Cl2 N1 O3 RESIDUE 3ML 19 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAI 3 CAA CAE CAK CONECT CAE 3 CAI CAJ HAE CONECT CAJ 3 CAE OAC OAG CONECT OAC 1 CAJ CONECT OAG 2 CAJ CAK CONECT CAK 4 CAI OAG CAF HAK CONECT CAF 4 CAK CAH HAF HAFA CONECT CAH 3 CAF OAD OAB CONECT OAD 1 CAH CONECT OAB 2 CAH HOAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HOAB 1 OAB END HET 3ML 19 HETSYN 3ML 3-methylmuconolactone HETNAM 3ML [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid FORMUL 3ML C7 H8 O4 RESIDUE 3MM 30 CONECT CAA 4 SAI H1AA H2AA H3AA CONECT SAI 2 CAA CAG CONECT CAG 4 SAI CAH H1AG H2AG CONECT CAH 4 CAG CAK H1AH H2AH CONECT CAK 4 CAH CAJ NAL HAK CONECT CAJ 3 CAK OAF OXT CONECT OAF 1 CAJ CONECT NAL 4 CAK CAB CAC CAD CONECT CAB 4 NAL H1AB H2AB H3AB CONECT CAC 4 NAL H1AC H2AC H3AC CONECT CAD 4 NAL H1AD H2AD H3AD CONECT OXT 2 CAJ HOXT CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AG 1 CAG CONECT H2AG 1 CAG CONECT H1AH 1 CAH CONECT H2AH 1 CAH CONECT HAK 1 CAK CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT HOXT 1 OXT END HET 3MM 30 HETSYN 3MM N,N,N-TRIMETHYL-L-METHIONINE HETNAM 3MM (1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN HETNAM 2 3MM -1-AMINIUM FORMUL 3MM C8 H18 N1 O2 S1 1+ RESIDUE 3MN 60 CONECT C2 4 N4 C1 H21A H22 CONECT N4 3 C2 C29 C21 CONECT C29 3 N4 N5 H29 CONECT C21 3 N4 C30 H21 CONECT C30 3 C21 N5 H30 CONECT N5 2 C29 C30 CONECT C1 4 C2 C16 H11 H12A CONECT C16 4 C1 N1 H161 H162 CONECT C18 3 N2 N1 O1 CONECT N2 3 C18 C14 C11 CONECT C14 4 N2 C4 C25 C28 CONECT C4 3 C14 N1 O2 CONECT N1 3 C16 C18 C4 CONECT O1 1 C18 CONECT O2 1 C4 CONECT C11 4 N2 C19 H111 H112 CONECT C19 3 C11 C12 C6 CONECT C12 3 C19 C15 H12 CONECT C15 3 C12 C23 C7 CONECT C23 3 C15 C5 H23 CONECT C5 3 C23 C6 H5 CONECT C6 3 C19 C5 H6 CONECT C7 2 C15 N3 CONECT N3 1 C7 CONECT C20 3 C13 C26 H20 CONECT C13 3 C20 C17 H13 CONECT C17 3 C13 C24 C27 CONECT C24 3 C17 C25 C10 CONECT C25 3 C14 C24 C26 CONECT C26 3 C20 C25 H26 CONECT C27 3 C17 C8 H27 CONECT C8 3 C27 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C24 C9 H10 CONECT C28 4 C14 H281 H282 H283 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 3MN 60 HETNAM 3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTH HETNAM 2 3MN YL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE FORMUL 3MN C28 H25 N5 O2 RESIDUE 3MO 14 CONECT N2 3 C1 C3 C7 CONECT C4 4 O5 C3 H41 H42 CONECT O6 1 C1 CONECT C1 3 N2 O6 O5 CONECT O5 2 C4 C1 CONECT C3 4 N2 C4 H31 H32 CONECT C7 4 N2 H71 H72 H73 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 3MO 14 HETSYN 3MO 3-METHYL-2-OXAZOLIDINONE HETNAM 3MO 3-METHYL-1,3-OXAZOLIDIN-2-ONE FORMUL 3MO C4 H7 N1 O2 RESIDUE 3MP 14 CONECT CB 4 CG HB1 HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 NE2 HZ CONECT NE2 2 CD2 CZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ END HET 3MP 14 HETNAM 3MP 3-METHYLPYRIDINE FORMUL 3MP C6 H7 N1 RESIDUE 3MQ 19 CONECT C10 3 S09 C11 H10 CONECT C01 3 C02 O05 C08 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 N04 C06 CONECT N04 2 C03 O05 CONECT O05 2 C01 N04 CONECT C06 4 C03 O07 H06 H06A CONECT O07 2 C06 HO07 CONECT C08 3 C01 S09 C12 CONECT S09 2 C10 C08 CONECT C11 3 C10 C12 H11 CONECT C12 3 C08 C11 H12 CONECT H10 1 C10 CONECT H02 1 C02 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO07 1 O07 CONECT H11 1 C11 CONECT H12 1 C12 END HET 3MQ 19 HETNAM 3MQ (5-thiophen-2-ylisoxazol-3-yl)methanol FORMUL 3MQ C8 H7 N1 O2 S1 RESIDUE 3MR 79 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C33 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 N15 H7 CONECT C9 4 C7 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N15 3 C7 C16 C31 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C29 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O20 C27 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C19 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C17 C28 N30 CONECT N30 2 C29 C31 CONECT C31 3 N15 N30 N32 CONECT N32 3 C31 H321 H322 CONECT C33 4 N2 C34 C38 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C33 C37 H381 H382 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET 3MR 79 HETNAM 3MR (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYC HETNAM 2 3MR LOHEXYL-N-METHYLBUTANAMIDE FORMUL 3MR C31 H42 N4 O2 RESIDUE 3MS 56 CONECT C4 3 C10 C1 H4 CONECT C5 3 C8 C9 H5 CONECT C6 3 N22 C1 H6 CONECT C7 3 C9 N21 C2 CONECT C8 3 C5 N25 C3 CONECT C10 3 C4 C11 N22 CONECT C13 3 N23 N21 C12 CONECT C15 4 C20 H15 H15A H15B CONECT C17 4 S33 H17 H17A H17B CONECT C20 4 C15 C18 C16 H20 CONECT O30 1 S33 CONECT S33 4 C17 O30 O29 N25 CONECT O29 1 S33 CONECT N25 3 C8 S33 HN25 CONECT C3 3 C8 C2 H3 CONECT C9 3 C5 C7 S32 CONECT S32 4 C9 O27 O28 N23 CONECT O27 1 S32 CONECT O28 1 S32 CONECT N23 3 C13 S32 HN23 CONECT N21 2 C7 C13 CONECT C2 3 C7 C3 H2 CONECT C12 3 C13 C11 C14 CONECT C11 3 C10 C12 O31 CONECT O31 2 C11 HO31 CONECT C14 3 C12 O26 N24 CONECT O26 1 C14 CONECT N24 3 C14 N22 C19 CONECT N22 3 C6 C10 N24 CONECT C1 3 C4 C6 H1 CONECT C19 4 N24 C18 H19 H19A CONECT C18 4 C20 C19 H18 H18A CONECT C16 4 C20 H16 H16A H16B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT H3 1 C3 CONECT HN23 1 N23 CONECT H2 1 C2 CONECT HO31 1 O31 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 3MS 56 HETSYN 3MS N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-py HETSYN 2 3MS rrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lamb HETSYN 3 3MS da6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide HETNAM 3MS N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrr HETNAM 2 3MS olo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothi HETNAM 3 3MS adiazin-7-yl}methanesulfonamide FORMUL 3MS C20 H23 N5 O6 S2 RESIDUE 3MT 12 CONECT C1 4 N7 H11A H12 H13 CONECT N7 3 C1 C5 C8 CONECT C5 3 N7 C11 H5 CONECT C11 3 C5 S10 H11 CONECT S10 2 C11 C8 CONECT C8 3 N7 S10 H8 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H8 1 C8 END HET 3MT 12 HETNAM 3MT 3-METHYLTHIAZOLIUM ION FORMUL 3MT C4 H6 N1 S1 1+ RESIDUE 3MU 37 CONECT P 4 O5' OP1 OP2 O9 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 N3 H10 H10A H10B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O9 2 P H15 xxCONECT H14 1 OP2 xxCONECT H15 1 O9 END HET 3MU 37 HETNAM 3MU 3-methyluridine 5'-(dihydrogen phosphate) FORMUL 3MU C10 H15 N2 O9 P1 RESIDUE 3MY 24 CONECT OBD 2 CZ HBD CONECT CZ 3 OBD CE2 CE1 CONECT CE2 3 CZ CD2 CL CONECT CD2 3 CE2 CG HD2 CONECT CL 1 CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT HBD 1 OBD CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 3MY 24 HETNAM 3MY 3-chloro-D-tyrosine FORMUL 3MY C9 H10 Cl1 N1 O3 RESIDUE 3N1 24 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C23 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 S7 C21 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 C14 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT C14 4 C8 C17 H14 H14A CONECT C17 3 C14 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C21 3 C6 C23 H21 CONECT C23 3 C2 C21 H23 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO18 1 O18 CONECT H21 1 C21 CONECT H23 1 C23 END HET 3N1 24 HETNAM 3N1 (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid FORMUL 3N1 C11 H9 Cl1 O2 S1 RESIDUE 3N2 21 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C20 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 S7 C18 CONECT S7 2 C6 C8 CONECT C8 3 S7 C10 H8 CONECT C10 3 C5 C8 C11 CONECT C11 4 C10 C14 H11 H11A CONECT C14 3 C11 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 HO16 CONECT C18 3 C6 C20 H18 CONECT C20 3 C2 C18 H20 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO16 1 O16 CONECT H18 1 C18 CONECT H20 1 C20 END HET 3N2 21 HETNAM 3N2 (5-chloro-1-benzothiophen-3-yl)acetic acid FORMUL 3N2 C10 H7 Cl1 O2 S1 RESIDUE 3N3 37 CONECT N1 3 C2 C8 C21 CONECT C2 4 N1 C4 C17 H2 CONECT C4 4 C2 C7 H4 H4A CONECT C7 3 C4 C8 C15 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C17 3 C2 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 HO19 CONECT C21 3 N1 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C27 H24 H24A CONECT C27 3 C24 C28 C36 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C27 C34 H36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 END HET 3N3 37 HETNAM 3N3 (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca HETNAM 2 3N3 rboxylic acid FORMUL 3N3 C17 H15 N1 O4 RESIDUE 3N4 27 CONECT S1 2 C2 C19 CONECT C2 3 S1 C3 C8 CONECT C3 3 C2 C4 C18 CONECT C4 3 C3 C5 C16 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C8 H6 CONECT C8 3 C2 C6 H8 CONECT C10 3 C5 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C4 C14 H16 CONECT C18 3 C3 C19 C21 CONECT C19 3 S1 C18 H19 CONECT C21 4 C18 C24 H21 H21A CONECT C24 3 C21 O25 O26 CONECT O25 2 C24 HO25 CONECT O26 1 C24 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO25 1 O25 END HET 3N4 27 HETNAM 3N4 naphtho[2,1-b]thiophen-1-ylacetic acid FORMUL 3N4 C14 H10 O2 S1 RESIDUE 3N5 37 CONECT N1 3 C2 C8 C21 CONECT C2 4 N1 C4 C17 H2 CONECT C4 4 C2 C7 H4 H4A CONECT C7 3 C4 C8 C15 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C17 3 C2 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 HO19 CONECT C21 3 N1 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C27 H24 H24A CONECT C27 3 C24 C28 C36 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C27 C34 H36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 END HET 3N5 37 HETNAM 3N5 (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca HETNAM 2 3N5 rboxylic acid FORMUL 3N5 C17 H15 N1 O4 RESIDUE 3N6 101 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N8 C43 H6 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C13 N23 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 BR17 C18 CONECT BR17 1 C16 CONECT C18 3 C16 O19 C20 CONECT O19 2 C18 HO19 CONECT C20 3 C18 BR21 C22 CONECT BR21 1 C20 CONECT C22 3 C14 C20 H22 CONECT N23 3 C11 C24 HN23 CONECT C24 3 N23 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C31 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 N32 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 N26 C30 H31 H31A CONECT N32 3 C29 C33 C41 CONECT C33 4 N32 C34 H33 H33A CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 N40 CONECT N40 3 C39 C41 HN40 CONECT C41 3 N32 N40 O42 CONECT O42 1 C41 CONECT C43 3 C6 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 C50 CONECT C46 4 N45 C47 H46 H46A CONECT C47 4 C46 N48 H47 H47A CONECT N48 3 C47 C49 C51 CONECT C49 4 N48 C50 H49 H49A CONECT C50 4 N45 C49 H50 H50A CONECT C51 3 N48 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 N54 H53 CONECT N54 2 C53 C55 CONECT C55 3 N54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN40 1 N40 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 END HET 3N6 101 HETSYN 3N6 Olcegepant HETNAM 3N6 N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbon HETNAM 2 3N6 yl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroqui HETNAM 3 3N6 nazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamid HETNAM 4 3N6 e FORMUL 3N6 C38 H47 Br2 N9 O5 RESIDUE 3N7 44 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 N28 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 N15 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C12 CONECT N9 3 C8 N10 HN9 CONECT N10 2 C6 N9 CONECT C12 4 C8 C13 C14 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C12 C13 H14 H14A CONECT N15 2 C4 C16 CONECT C16 3 N15 N17 N28 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 C26 CONECT N22 3 C21 N24 HN22 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 3 C18 C26 H27 CONECT N28 2 C2 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN9 1 N9 CONECT HN22 1 N22 END HET 3N7 44 HETNAM 3N7 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5- HETNAM 2 3N7 yl-6-methylpyrimidine-2,4-diamine FORMUL 3N7 C18 H18 N8 RESIDUE 3NA 37 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 N15 CONECT C5 3 C2 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C11 3 C7 C16 C17 CONECT C13 3 S14 C17 N36 CONECT S14 2 C13 C27 CONECT N15 3 C4 C16 C20 CONECT C16 3 C11 N15 H16 CONECT C17 4 C11 C13 H171 H172 CONECT F19 1 C28 CONECT C20 4 N15 C32 H201 H202 CONECT F22 1 C26 CONECT F23 1 C29 CONECT C24 3 C26 C27 N36 CONECT C25 3 C28 C29 H25 CONECT C26 3 F22 C24 C29 CONECT C27 3 S14 C24 C28 CONECT C28 3 F19 C25 C27 CONECT C29 3 F23 C25 C26 CONECT C32 3 C20 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H34 CONECT N36 2 C13 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H34 1 O34 END HET 3NA 37 HETSYN 3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-AC HETSYN 2 3NA ETIC ACID HETNAM 3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-I HETNAM 2 3NA NDOL-1-YL}ACETIC ACID FORMUL 3NA C18 H11 F3 N2 O2 S1 RESIDUE 3NC 40 CONECT C1 4 C2 C6 C20 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 N22 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C7 3 C8 C12 C13 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 3 C10 C12 HN11 CONECT C12 3 C7 N11 O17 CONECT C13 3 C7 C14 H13 CONECT C14 3 C13 C15 CL18 CONECT C15 3 C14 C16 N19 CONECT C16 3 C8 C15 H16 CONECT O17 1 C12 CONECT CL18 1 C14 CONECT N19 3 C15 C20 HN19 CONECT C20 3 C1 N19 O21 CONECT O21 1 C20 CONECT N22 3 C4 HN22 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET 3NC 40 HETNAM 3NC cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6- HETNAM 2 3NC yl)cyclohexanecarboxamide FORMUL 3NC C16 H18 Cl1 N3 O2 RESIDUE 3ND 44 CONECT C1 3 N2 C4 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C6 O25 CONECT C4 4 C1 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL26 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H10 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 O27 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C13 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT CL24 1 C21 CONECT O25 1 C3 CONECT CL26 1 C8 CONECT O27 1 C12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET 3ND 44 HETNAM 3ND (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)- HETNAM 2 3ND 4-(4-chlorophenyl)pyrrolidine-3-carboxamide FORMUL 3ND C20 H17 Cl2 N3 O2 RESIDUE 3NE 31 CONECT C4 3 C6 C7 H4 CONECT C5 3 C8 C9 H5 CONECT C6 3 C4 C2 C11 CONECT C7 3 C4 C13 C3 CONECT C8 3 C5 C10 C14 CONECT C10 3 C8 C11 C12 CONECT C13 4 C7 F19 F20 F21 CONECT C1 3 C2 C3 H1 CONECT C2 3 C6 C1 H2 CONECT C3 3 C7 C1 H3 CONECT C9 3 C5 N16 O18 CONECT C11 3 C6 C10 N17 CONECT C12 3 C10 N15 N16 CONECT C14 4 C8 F22 F23 F24 CONECT N15 3 C12 N17 HN15 CONECT N16 3 C9 C12 HN16 CONECT N17 2 C11 N15 CONECT O18 1 C9 CONECT F19 1 C13 CONECT F20 1 C13 CONECT F21 1 C13 CONECT F22 1 C14 CONECT F23 1 C14 CONECT F24 1 C14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN16 1 N16 CONECT HN15 1 N15 END HET 3NE 31 HETNAM 3NE 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-d HETNAM 2 3NE ihydro-6H-pyrazolo[3,4-b]pyridin-6-one FORMUL 3NE C14 H7 F6 N3 O1 RESIDUE 3NF 29 CONECT O1 1 C2 CONECT C2 3 O1 C3 N4 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 C5 H2 CONECT C5 4 N4 C6 C9 H5 CONECT C6 3 C5 O7 OXT CONECT O7 1 C6 CONECT OXT 2 C6 HXT CONECT C9 4 C5 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O16 2 C13 HO16 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 N4 CONECT H5 1 C5 CONECT HXT 1 OXT CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO16 1 O16 END HET 3NF 29 HETNAM 3NF N-acetyl-L-tyrosine FORMUL 3NF C11 H13 N1 O4 RESIDUE 3NG 37 CONECT C1 3 C2 C6 N9 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C10 C14 CONECT C8 3 C2 C7 C13 CONECT N9 2 C1 C10 CONECT C10 3 C7 N9 N15 CONECT C11 3 N12 C14 H11 CONECT N12 2 C11 C13 CONECT C13 3 C8 N12 H13 CONECT C14 3 C7 C11 H14 CONECT N15 3 C10 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 CL22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL22 1 C18 CONECT C23 3 C5 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 HO25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO25 1 O25 END HET 3NG 37 HETNAM 3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-c HETNAM 2 3NG arboxylic acid FORMUL 3NG C19 H12 Cl1 N3 O2 RESIDUE 3NH 89 CONECT O2 2 C1 HO2 CONECT C1 4 O2 O1 N1 H1 CONECT O1 2 C1 C20 CONECT C20 4 O1 C22 C19 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C19 CONECT C19 4 C20 C28 C35 H19 CONECT C35 4 C19 C17 C30 H35 CONECT C17 3 C35 O18 C09 CONECT O18 1 C17 CONECT C09 4 C17 N29 C10 C08 CONECT N29 3 C09 C30 H29 CONECT C30 4 C35 N29 H301 H302 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C08 4 C09 C06 H081 H082 CONECT C06 4 C08 O07 C05 H06 CONECT O07 2 C06 H07 CONECT C05 4 C06 NP4 C36 H05 CONECT NP4 3 C05 C02 HP4 CONECT C02 3 NP4 O03 O01 CONECT O03 1 C02 CONECT O01 2 C02 C44 CONECT C44 4 O01 C45 C48 H44 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C44 C47 H481 H482 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT N1 3 C1 HN11 HN12 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H35 1 C35 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H05 1 C05 CONECT HP4 1 NP4 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 3NH 89 HETNAM 3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AM HETNAM 2 3NH INO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BE HETNAM 3 3NH NZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARB HETNAM 4 3NH AMATE FORMUL 3NH C36 H43 N3 O7 RESIDUE 3NI 1 END HET 3NI 1 HETNAM 3NI NICKEL (III) ION FORMUL 3NI Ni1 3+ RESIDUE 3NK 32 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C12 ONA CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 O11 C2 CONECT O11 1 C11 CONECT C2 3 C11 C1 C3 CONECT C1 3 C2 C9 H1 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 O6 C5 CONECT O6 2 C6 C15 CONECT C15 4 O6 H151 H152 H153 CONECT C5 3 C6 C10 H5 CONECT C10 3 C9 C5 C4 CONECT C4 3 C10 C3 H4 CONECT C3 3 C2 C4 H3 CONECT ONA 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H4 1 C4 CONECT H153 1 C15 END HET 3NK 32 HETNAM 3NK 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE FORMUL 3NK C15 H14 O3 RESIDUE 3NM 26 CONECT N 2 C2 C3 CONECT P 4 O3 O4 O5 O6 CONECT S 2 C3 C5 CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C4 CONECT C2 3 N C1 C5 CONECT O2 2 C4 HO2 CONECT C3 3 N S C4 CONECT O3 2 P C7 CONECT C4 3 O1 O2 C3 CONECT O4 1 P CONECT C5 3 S C2 C6 CONECT O5 2 P HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 P HO6 CONECT C7 4 O3 C6 H7 H7A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 xxCONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 3NM 26 HETNAM 3NM 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carbo HETNAM 2 3NM xylic acid FORMUL 3NM C7 H10 N1 O6 P1 S1 RESIDUE 3NP 13 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 O4 O3 C3 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET 3NP 13 HETNAM 3NP 3-NITROPROPANOIC ACID FORMUL 3NP C3 H5 N1 O4 RESIDUE 3NS 60 CONECT C1 4 C2 N4 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C3 HN1 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 N4 CONECT N3 2 C14 C20 CONECT N4 3 C1 C19 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 C8 C9 H6 CONECT C7 3 C5 O2 N2 CONECT O2 1 C7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C13 4 O5 C10 H13 H13A CONECT N2 3 C7 C10 HN2 CONECT O5 2 C13 HO5 CONECT C10 4 C13 N2 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O3 O4 CONECT O3 2 C12 HO3 CONECT O4 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO3 1 O3 END HET 3NS 60 HETNAM 3NS (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol HETNAM 2 3NS -1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amin HETNAM 3 3NS o}butanoic acid FORMUL 3NS C21 H30 N4 O5 RESIDUE 3NT 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT N3 3 C3 O1N O2N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 3NT 17 HETNAM 3NT 3-NITROTOLUENE FORMUL 3NT C7 H7 N1 O2 RESIDUE 3NU 46 CONECT C1 3 C2 C3 C5 CONECT N1 3 C2 N2 HN1 CONECT C2 3 C1 N1 H2 CONECT N2 2 N1 C3 CONECT C3 3 C1 N2 C8 CONECT N3 2 C4 C7 CONECT C4 3 N3 N4 N5 CONECT N4 2 C4 C5 CONECT C5 3 C1 N4 C6 CONECT N5 3 C4 C11 HN5 CONECT C6 3 C5 C7 H6 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 C6 H7 CONECT C8 4 C3 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 N5 C12 C15 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 H16 H16A H16B CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN1 1 N1 END HET 3NU 46 HETSYN 3NU 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4- HETSYN 2 3NU yl)pyrimidin-2-amine HETNAM 3NU 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperi HETNAM 2 3NU din-4-yl)pyrimidin-2-amine FORMUL 3NU C16 H24 N6 RESIDUE 3NV 51 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C4 C6 CONECT CL1 1 C11 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT N3 2 C5 C9 CONECT C4 4 N1 C3 H4 H4A CONECT N4 3 C9 C19 HN4 CONECT C5 3 N3 C6 H5 CONECT N5 3 N6 C11 HN5 CONECT C6 3 N1 C5 C7 CONECT N6 2 N5 C12 CONECT C7 3 C6 C8 H7 CONECT N7 2 C18 C19 CONECT C8 3 C7 C9 H8 CONECT N8 2 C16 C19 CONECT C9 3 N3 N4 C8 CONECT C10 3 C11 C12 C16 CONECT C11 3 CL1 N5 C10 CONECT C12 3 N6 C10 C13 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 3 N8 C10 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 N7 C17 H18 CONECT C19 3 N4 N7 N8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN5 1 N5 END HET 3NV 51 HETSYN 3NV 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazi HETSYN 2 3NV n-1-yl)pyridin-2-yl)pyrimidin-2-amine HETNAM 3NV 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-pip HETNAM 2 3NV erazin-1-ylpyridin-2-yl)pyrimidin-2-amine FORMUL 3NV C19 H23 Cl1 N8 RESIDUE 3NW 68 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N16 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 C18 CONECT C7 3 C2 C8 S11 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 S11 N12 CONECT S11 2 C7 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT N16 3 C4 C27 HN16 CONECT C17 3 C20 C21 H17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C17 C19 H20 CONECT C21 3 C17 C22 H21 CONECT C22 3 C18 C21 H22 CONECT C23 4 C19 N29 H23 H23A CONECT C24 4 N25 H24 H24A H24B CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 N16 C26 H27 H27A CONECT C28 4 N25 H28 H28A H28B CONECT N29 3 C23 C30 HN29 CONECT C30 3 N29 N31 O32 CONECT N31 3 C30 C33 HN31 CONECT O32 1 C30 CONECT C33 4 N31 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT H1 1 C1 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN29 1 N29 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 3NW 68 HETNAM 3NW 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methyl HETNAM 2 3NW ethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3- HETNAM 3 3NW ethylurea FORMUL 3NW C24 H34 N8 O1 S1 RESIDUE 3NY 16 CONECT N1 3 N2 C7A HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 C3A CONECT C4 3 C5 C3A H4 CONECT C5 3 C4 C6 NO1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT O11 1 NO1 CONECT O21 1 NO1 CONECT C3A 3 N3 C4 C7A CONECT C7A 3 N1 C7 C3A CONECT NO1 3 C5 O11 O21 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET 3NY 16 HETNAM 3NY 5-nitro-1H-benzotriazole FORMUL 3NY C6 H4 N4 O2 RESIDUE 3O0 36 CONECT CLA 1 CAL CONECT NAA 3 CAH HNAA HNAB CONECT CAC 3 CAD CAM HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAO CONECT CAF 3 CAE CAG OAP CONECT CAG 3 CAF CAH SAQ CONECT CAH 3 NAA CAG NAI CONECT NAI 2 CAH CAR CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CLA CAK CAV CONECT CAM 3 CAC CAN HAM CONECT CAN 3 CAM CAO NAX CONECT CAO 3 CAE CAN HAO CONECT OAP 1 CAF CONECT SAQ 2 CAG CAR CONECT CAR 3 NAI SAQ NAS CONECT NAS 3 CAR CAT HNAS CONECT CAT 3 CAJ NAS CAU CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAL CAU HAV CONECT OAW 1 NAX CONECT NAX 3 CAN OAW OAY CONECT OAY 1 NAX CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HNAS 1 NAS CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 3O0 36 HETNAM 3O0 {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3- HETNAM 2 3O0 nitrophenyl)methanone FORMUL 3O0 C16 H11 Cl1 N4 O3 S1 RESIDUE 3O2 74 CONECT C1 4 S1 C4 C5 C6 CONECT F1 1 C26 CONECT N1 3 C2 C3 C7 CONECT O1 2 C8 C9 CONECT S1 4 C1 O2 O3 C10 CONECT C2 4 N1 C5 H2 H2A CONECT F2 1 C26 CONECT N2 3 C6 O6 HN2 CONECT O2 1 S1 CONECT C3 4 N1 C4 H3 H3A CONECT F3 1 C26 CONECT N3 3 N4 N6 C18 CONECT O3 1 S1 CONECT C4 4 C1 C3 H4 H4A CONECT N4 2 N3 N5 CONECT O4 2 C11 C16 CONECT C5 4 C1 C2 H5 H5A CONECT N5 2 N4 C19 CONECT O5 1 C6 CONECT C6 3 C1 N2 O5 CONECT N6 2 N3 C19 CONECT O6 2 N2 HO6 CONECT C7 4 N1 C8 H7 H7A CONECT O7 2 C21 C26 CONECT C8 4 O1 C7 H8 H8A CONECT C9 4 O1 H9 H9A H9B CONECT C10 3 S1 C12 C13 CONECT C11 3 O4 C14 C15 CONECT C12 3 C10 C15 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C11 C13 H14 CONECT C15 3 C11 C12 H15 CONECT C16 4 O4 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N3 C17 H18 H18A CONECT C19 3 N5 N6 C20 CONECT C20 3 C19 C22 C23 CONECT C21 3 O7 C24 C25 CONECT C22 3 C20 C25 H22 CONECT C23 3 C20 C24 H23 CONECT C24 3 C21 C23 H24 CONECT C25 3 C21 C22 H25 CONECT C26 4 F1 F2 F3 O7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 3O2 74 HETNAM 3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluorom HETNAM 2 3O2 ethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl HETNAM 3 3O2 }piperidine-4-carboxamide FORMUL 3O2 C26 H31 F3 N6 O7 S1 RESIDUE 3O3 33 CONECT N2 3 C4 HN2 HNXT CONECT N3 3 C7 C8 HN3 CONECT O3 1 C5 CONECT C4 4 N2 C5 C6 H4 CONECT OXT 2 C5 HXT CONECT C5 3 O3 C4 OXT CONECT O5 2 C11 HO5 CONECT C6 4 C4 C7 H6 H6A CONECT O6 1 C11 CONECT C7 4 N3 C6 H7 H7A CONECT O7 2 C12 HO7 CONECT C8 4 N3 C9 C11 H8 CONECT O8 1 C12 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C12 H10 H10A CONECT C11 3 O5 O6 C8 CONECT C12 3 O7 O8 C10 CONECT HN2 1 N2 CONECT HNXT 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HXT 1 OXT CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET 3O3 33 HETNAM 3O3 N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid FORMUL 3O3 C9 H16 N2 O6 RESIDUE 3O4 52 CONECT O23 1 C22 CONECT C22 3 O23 N24 C19 CONECT N24 3 C22 C25 H24 CONECT C25 3 N24 C26 C90 CONECT C26 3 C25 C13 H26 CONECT C19 4 C22 H191 H192 H193 CONECT C17 3 C16 C90 H17 CONECT C16 3 C17 C12 C13 CONECT C12 3 C16 C11 N13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N15 H10 CONECT N15 2 C10 C14 CONECT C14 3 N15 N13 N7 CONECT N13 2 C12 C14 CONECT N7 3 C14 C1 H7 CONECT C1 3 N7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C90 3 C25 C17 H90 CONECT N8 3 C4 C9 C28 CONECT C13 3 C26 C16 H13 CONECT C9 4 N8 C31 H91C H92C CONECT C31 4 C9 O30 H311 H312 CONECT O30 2 C31 C29 CONECT C29 4 O30 C28 H291 H292 CONECT C28 4 N8 C29 H281 H282 CONECT H24 1 N24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H26 1 C26 CONECT H90 1 C90 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H7 1 N7 END HET 3O4 52 HETNAM 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]p HETNAM 2 3O4 henyl]ethanamide FORMUL 3O4 C22 H23 N5 O2 RESIDUE 3OB 56 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C10 CONECT C8 2 C1 N21 CONECT CL9 1 C3 CONECT C10 3 O7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 O17 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C18 C19 CONECT O17 1 C14 CONECT C18 4 N16 H18 H18A H18B CONECT C19 4 N16 H19 H19A H19B CONECT C20 4 C12 C22 H20 H20A CONECT N21 1 C8 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C27 CONECT C25 4 N24 C29 H25 H25A CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 N24 C26 H27 H27A CONECT C28 3 C26 C29 C33 CONECT C29 3 C25 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 3OB 56 HETNAM 3OB 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-o HETNAM 2 3OB xoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-y HETNAM 3 3OB l}oxy)benzonitrile FORMUL 3OB C25 H23 Cl1 N4 O3 RESIDUE 3OC 20 CONECT CAF 4 CAD CAJ HAF HAFA CONECT CAD 4 CAF CAE HAD HADA CONECT CAE 4 CAD CAH HAE HAEA CONECT CAH 3 CAE OAA CAG CONECT OAA 1 CAH CONECT CAG 4 CAH CAJ HAG HAGA CONECT CAJ 4 CAF CAG CAI HAJ CONECT CAI 3 CAJ OAC OAB CONECT OAC 1 CAI CONECT OAB 2 CAI HOAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAJ 1 CAJ CONECT HOAB 1 OAB END HET 3OC 20 HETNAM 3OC (1R)-3-oxocyclohexanecarboxylic acid FORMUL 3OC C7 H10 O3 RESIDUE 3OD 64 CONECT O15 1 C16 CONECT C16 3 O15 C17 O13 CONECT C17 4 C16 H171 H172 H173 CONECT O13 2 C16 C13 CONECT C13 4 O13 C14 C12 H13 CONECT C14 4 C13 O10 C15 H14 CONECT O10 2 C14 HO10 CONECT C15 4 C14 O14 O12 H15 CONECT O14 2 C15 HO14 CONECT O12 2 C15 C12 CONECT C12 4 C13 O12 C11 H12 CONECT C11 4 C12 O11 H111 H112 CONECT O11 2 C11 P2 CONECT P2 4 O11 O8 O9 O7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O7 2 P2 P1 CONECT P1 4 O7 O2 O1 O3 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 O4 N1 H5 CONECT O4 2 C2 C5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 C7 N5 CONECT C7 3 C10 N2 C8 CONECT N2 2 C7 C6 CONECT C6 3 N1 N2 H6 CONECT N5 2 C10 C9 CONECT C9 3 N5 N4 H9 CONECT N4 2 C9 C8 CONECT C8 3 C7 N4 N3 CONECT N3 3 C8 HN31 HN32 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO10 1 O10 CONECT H15 1 C15 CONECT HO14 1 O14 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT HO8 1 O8 xxCONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 3OD 64 HETNAM 3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO HETNAM 2 3OD -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO HETNAM 3 3OD XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH HETNAM 4 3OD YL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE FORMUL 3OD C17 H25 N5 O15 P2 RESIDUE 3OE 80 CONECT C8 3 C27 C34 C30 CONECT C27 3 C8 O28 N18 CONECT O28 1 C27 CONECT C34 3 C8 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C30 3 C8 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 O35 CONECT O35 2 C32 C36 CONECT C36 4 O35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT N18 3 C27 C17 HN18 CONECT C17 4 N18 C15 C19 H17 CONECT C15 3 C17 O16 N13 CONECT O16 1 C15 CONECT C19 4 C17 O20 C43 H19 CONECT O20 2 C19 HO20 CONECT C43 4 C19 H43 H43A H43B CONECT N13 3 C15 C11 HN13 CONECT C11 4 N13 C9 C12 H11 CONECT C9 3 C11 O10 N29 CONECT O10 1 C9 CONECT C12 4 C11 C14 H12 H12A CONECT C14 4 C12 C21 H14 H14A CONECT C21 3 C14 C22 C23 CONECT C22 3 C21 C24 H22 CONECT C23 3 C21 C26 H23 CONECT C24 3 C22 C25 H24 CONECT C26 3 C23 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C4 3 C5 S3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 H7 H7A H7B CONECT S3 2 C4 C1 CONECT C1 3 C6 S3 C2 CONECT C2 4 C1 N29 H2 H2A CONECT N29 3 C9 C2 HN29 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN18 1 N18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN13 1 N13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN29 1 N29 END HET 3OE 80 HETNAM 3OE 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-meth HETNAM 2 3OE ylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl] HETNAM 3 3OE amino}-1-oxobutan-2-yl]benzamide FORMUL 3OE C34 H37 N3 O5 S1 RESIDUE 3OF 7 CONECT FE 2 O1 O2 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET 3OF 7 HETNAM 3OF HYDRATED FE (III) ION, 2 WATERS COORDINATED FORMUL 3OF Fe1 H4 O2 3+ RESIDUE 3OG 54 CONECT OAA 1 CAC CONECT OAB 2 CAC CAH CONECT CAC 3 OAA OAB CAD CONECT CAD 4 CAC HAD HADA HADB CONECT CAE 4 CAF CAS HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH OAU HAG CONECT CAH 4 OAB CAG CAI HAH CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ HAR HARA HARB CONECT CAS 4 CAE CAT HAS HASA CONECT CAT 3 CAS OAU OAV CONECT OAU 2 CAG CAT CONECT OAV 1 CAT CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET 3OG 54 HETSYN 3OG (5R,6S)-6-acetoy-5-hexadecanolide HETNAM 3OG (1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acet HETNAM 2 3OG ate FORMUL 3OG C18 H32 O4 RESIDUE 3OH 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 3OH 12 HETNAM 3OH 3-HYDROXY-PROPANOIC ACID FORMUL 3OH C3 H6 O3 RESIDUE 3OJ 30 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 O7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C18 CONECT C6 3 C4 C5 C19 CONECT O7 2 C2 C13 CONECT C8 3 C9 C10 B16 CONECT C9 3 C8 C11 C14 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 O7 C11 C12 CONECT C14 4 C9 O15 H14 H14A CONECT O15 2 C14 B16 CONECT B16 3 C8 O15 O17 CONECT O17 2 B16 HO17 CONECT C18 2 C5 N20 CONECT C19 2 C6 N21 CONECT N20 1 C18 CONECT N21 1 C19 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO17 1 O17 END HET 3OJ 30 HETNAM 3OJ 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]ben HETNAM 2 3OJ zene-1,2-dicarbonitrile FORMUL 3OJ C15 H9 B1 N2 O3 RESIDUE 3OL 25 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C3 H21 CONECT C3 4 C2 O1 C4 H31 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 3OL 25 HETNAM 3OL 1-OCTEN-3-OL FORMUL 3OL C8 H16 O1 RESIDUE 3ON 74 CONECT O1 2 C5 H1 CONECT C5 4 O1 C4 C6 H5 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 3 C4 C11 C2 CONECT C11 4 C3 H111 H112 H113 CONECT C6 4 C5 C1 H6C1 H6C2 CONECT C1 4 C6 C9 C8 C2 CONECT C9 4 C1 H9C1 H9C2 H9C3 CONECT C8 4 C1 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C12 H7 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 C25 CONECT C26 4 C24 H261 H262 H263 CONECT C25 3 C24 C27 H25 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 O2 H311 H312 CONECT O2 2 C31 H2 CONECT H1 1 O1 CONECT H5 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2 1 O2 END HET 3ON 74 HETSYN 3ON (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12, HETSYN 2 3ON 16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL] HETSYN 3 3ON -3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL HETNAM 3ON (3R)-3-HYDROXY-8'-APOCAROTENOL FORMUL 3ON C30 H42 O2 RESIDUE 3OP 21 CONECT C4 3 C6 C2 O13 CONECT C5 3 C7 C3 H1 CONECT C6 3 C4 C8 H2 CONECT C7 3 C5 C9 H3 CONECT C8 3 C6 C10 H4 CONECT C9 3 C7 N11 H5 CONECT C10 3 C8 N12 H6 CONECT N12 2 C10 C2 CONECT C2 3 C4 N12 H7 CONECT O13 2 C4 C3 CONECT C3 3 C5 O13 C1 CONECT N11 2 C9 C1 CONECT C1 3 C3 N11 H8 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C2 CONECT H8 1 C1 END HET 3OP 21 HETNAM 3OP 3,3'-oxydipyridine FORMUL 3OP C10 H8 N2 O1 RESIDUE 3OQ 42 CONECT C4 3 C5 C7 C3 CONECT C5 2 C4 N6 CONECT C7 3 C4 C8 H1 CONECT C8 3 C7 C1 C9 CONECT C10 4 C9 F11 H2 H3 CONECT C15 3 C27 C16 S12 CONECT C17 3 C18 C16 H4 CONECT C21 4 C19 H5 H6 H7 CONECT C22 4 F23 F24 F25 C19 CONECT C26 3 C18 C27 H8 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C19 4 C21 C22 O20 C18 CONECT O20 2 C19 H9 CONECT C18 3 C17 C26 C19 CONECT C27 3 C15 C26 H10 CONECT C16 3 C15 C17 H11 CONECT S12 4 C15 O13 O14 C1 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C1 3 C8 S12 C2 CONECT C2 3 C1 C3 H12 CONECT C3 3 C4 C2 H13 CONECT N6 1 C5 CONECT C9 4 C8 C10 H14 H15 CONECT F11 1 C10 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C17 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C26 CONECT H9 1 O20 CONECT H10 1 C27 CONECT H11 1 C16 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C9 CONECT H15 1 C9 END HET 3OQ 42 HETNAM 3OQ 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxy HETNAM 2 3OQ propan-2-yl]phenyl}sulfonyl)benzonitrile FORMUL 3OQ C18 H15 F4 N1 O3 S1 RESIDUE 3OR 51 CONECT C4 3 C5 C26 C1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 4 C6 N8 H7 H7A CONECT C13 3 C3 C14 H13 CONECT C15 3 C17 C14 I16 CONECT C17 3 C15 C18 H17 CONECT C20 3 C22 N8 O21 CONECT C22 4 C20 C23 H22 H22A CONECT C24 4 C23 O25 H24 H24A CONECT C26 3 C4 O27 N28 CONECT C1 3 C4 N2 C11 CONECT N2 3 C1 C3 HN2 CONECT C3 3 C13 N2 C18 CONECT N8 3 C7 C20 O25 CONECT C9 3 C6 F10 C11 CONECT F10 1 C9 CONECT C11 3 C1 C9 F12 CONECT F12 1 C11 CONECT C14 3 C13 C15 H14 CONECT I16 1 C15 CONECT C18 3 C17 C3 F19 CONECT F19 1 C18 CONECT O21 1 C20 CONECT C23 4 C22 C24 H23 H23A CONECT O25 2 C24 N8 CONECT O27 1 C26 CONECT N28 3 C26 O29 HN28 CONECT O29 2 N28 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 HO32 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 END HET 3OR 51 HETNAM 3OR 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr HETNAM 2 3OR oxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide FORMUL 3OR C20 H19 F3 I1 N3 O5 RESIDUE 3OS 49 CONECT C4 3 C5 C1 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C19 CONECT C7 3 C6 F8 C9 CONECT C13 3 C12 C14 C16 CONECT C15 2 C14 H15 CONECT C17 3 C3 C16 F18 CONECT C22 4 O21 C23 H22 H22A CONECT C1 3 C4 N2 C9 CONECT N2 3 C1 C3 HN2 CONECT C3 3 C17 N2 C11 CONECT F8 1 C7 CONECT C9 3 C7 C1 F10 CONECT F10 1 C9 CONECT C11 3 C3 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 2 C13 C15 CONECT C16 3 C13 C17 H16 CONECT F18 1 C17 CONECT C19 3 C6 N20 H19 CONECT N20 2 C19 O21 CONECT O21 2 C22 N20 CONECT C23 4 C22 O24 H23 H23A CONECT O24 2 C23 HO24 CONECT C25 3 C4 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 O28 HN27 CONECT O28 2 N27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 CONECT HN27 1 N27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 END HET 3OS 49 HETNAM 3OS 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-h HETNAM 2 3OS ydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzami HETNAM 3 3OS de FORMUL 3OS C20 H18 F3 N3 O5 RESIDUE 3OW 97 CONECT N1 3 C2 C25 HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 O8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 3 C5 O12 N18 CONECT C7 4 C2 O13 H7 H7A CONECT O8 2 C3 HO8 CONECT C9 4 C5 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT O12 1 C6 CONECT O13 2 C7 C43 CONECT C14 4 C15 N18 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT N18 3 C6 C14 HN18 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C19 C23 H24 CONECT C25 3 N1 C19 O32 CONECT C26 3 C23 O31 N35 CONECT N27 3 C21 C28 S29 CONECT C28 4 N27 H28 H28A H28B CONECT S29 4 N27 C30 O33 O34 CONECT C30 4 S29 H30 H30A H30B CONECT O31 1 C26 CONECT O32 1 C25 CONECT O33 1 S29 CONECT O34 1 S29 CONECT N35 3 C26 C36 HN35 CONECT C36 4 N35 C37 C44 H36 CONECT C37 3 C36 C41 C42 CONECT C38 3 C39 C42 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C37 C40 H41 CONECT C42 3 C37 C38 H42 CONECT C43 4 O13 C38 H43 H43A CONECT C44 3 C36 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET 3OW 97 HETNAM 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[met HETNAM 2 3OW hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3, HETNAM 3 3OW 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8 HETNAM 4 3OW ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide FORMUL 3OW C37 H48 N4 O7 S1 RESIDUE 3OX 97 CONECT N1 3 C2 C25 HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 O8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 3 C5 O12 N18 CONECT C7 4 C2 O13 H7 H7A CONECT O8 2 C3 HO8 CONECT C9 4 C5 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT O12 1 C6 CONECT O13 2 C7 C43 CONECT C14 4 C15 N18 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT N18 3 C6 C14 HN18 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C19 C23 H24 CONECT C25 3 N1 C19 O32 CONECT C26 3 C23 O31 N35 CONECT N27 3 C21 C28 S29 CONECT C28 4 N27 H28 H28A H28B CONECT S29 4 N27 C30 O33 O34 CONECT C30 4 S29 H30 H30A H30B CONECT O31 1 C26 CONECT O32 1 C25 CONECT O33 1 S29 CONECT O34 1 S29 CONECT N35 3 C26 C36 HN35 CONECT C36 4 N35 C37 C44 H36 CONECT C37 3 C36 C41 C42 CONECT C38 3 C39 C42 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C37 C40 H41 CONECT C42 3 C37 C38 H42 CONECT C43 4 O13 C38 H43 H43A CONECT C44 3 C36 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET 3OX 97 HETNAM 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[met HETNAM 2 3OX hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3, HETNAM 3 3OX 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8 HETNAM 4 3OX ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide FORMUL 3OX C37 H48 N4 O7 S1 RESIDUE 3OY 77 CONECT C1 3 N2 C3 H1 CONECT N2 2 C1 C4 CONECT C3 3 C1 C5 H3 CONECT C4 3 N2 C6 O12 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 BR11 CONECT C8 3 C6 C7 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C5 C9 H10 CONECT BR11 1 C7 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 C17 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 C18 H15 CONECT N16 3 C15 C17 C35 CONECT C17 4 C13 N16 H17 H17A CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN20 CONECT C21 4 N20 C22 C23 C26 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C21 C22 H23 H23A CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 H25 H25A CONECT C26 3 C21 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 S29 HN28 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 C33 C34 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C32 C33 H34 H34A CONECT C35 3 N16 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 N38 C39 H37 CONECT N38 3 C37 C40 HN38 CONECT C39 4 C37 H39 H39A H39B CONECT C40 3 N38 O41 C42 CONECT O41 1 C40 CONECT C42 4 C40 C43 H42 H42A CONECT C43 4 C42 H43 H43A H43B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 3OY 77 HETNAM 3OY N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)o HETNAM 2 3OY xy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-eth HETNAM 3 3OY enylcyclopropyl}-L-prolinamide FORMUL 3OY C29 H34 Br1 N5 O7 S1 RESIDUE 3OZ 55 CONECT C1 3 C2 C3 N9 CONECT C2 3 C1 C4 CL8 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 CL7 CONECT CL7 1 C6 CONECT CL8 1 C2 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 C11 O12 CONECT C11 4 C10 C13 N16 H11 CONECT O12 1 C10 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 C21 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C11 C15 C17 CONECT C17 4 N16 C26 H17 H17A CONECT C18 3 C13 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C22 3 C23 C24 C28 CONECT C23 3 C22 C25 O29 CONECT C24 3 C22 C26 H24 CONECT C25 3 C23 C27 H25 CONECT C26 3 C17 C24 C27 CONECT C27 3 C25 C26 H27 CONECT C28 4 C22 H28 H28A H28B CONECT O29 2 C23 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 3 C30 O32 O33 CONECT O32 2 C31 HO32 CONECT O33 1 C31 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO32 1 O32 END HET 3OZ 55 HETNAM 3OZ [4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro HETNAM 2 3OZ -2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid FORMUL 3OZ C25 H22 Cl2 N2 O4 RESIDUE 3P1 52 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C4 3 N1 C8 N15 CONECT N5 3 C6 C9 C10 CONECT C6 3 N5 N7 N16 CONECT N7 2 C6 C8 CONECT C8 3 C4 N7 C9 CONECT C9 3 N3 N5 C8 CONECT C10 4 N5 O11 C14 H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C28 H12 CONECT C13 4 C12 C14 O30 H13 CONECT C14 4 C10 C13 O31 H14 CONECT N15 3 C4 HN15 HN1A CONECT N16 3 C6 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 N19 C21 CONECT N19 2 C18 C23 CONECT C20 3 C21 C22 H20 CONECT C21 3 C18 C20 H21 CONECT C22 3 C20 C23 C27 CONECT C23 3 N19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C12 O29 H28 H28A CONECT O29 2 C28 HO29 CONECT O30 2 C13 HO30 CONECT O31 2 C14 HO31 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT HO30 1 O30 CONECT HO31 1 O31 END HET 3P1 52 HETNAM 3P1 8-[(quinolin-2-ylmethyl)amino]adenosine FORMUL 3P1 C20 H21 N7 O4 RESIDUE 3P3 45 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 HN03 CONECT O04 2 N03 HO04 CONECT C05 4 C02 N06 C25 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT C15 2 C12 C16 CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C18 2 C17 C19 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C05 C26 O27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT O27 2 C25 HO27 CONECT HN03 1 N03 CONECT HO04 1 O04 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 END HET 3P3 45 HETNAM 3P3 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-p HETNAM 2 3P3 henylbuta-1,3-diyn-1-yl)benzamide FORMUL 3P3 C21 H18 N2 O4 RESIDUE 3P4 61 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 N2 C4 CONECT C3 3 C1 N3 C5 CONECT N1 2 C1 C6 CONECT N2 3 C2 N3 C7 CONECT C4 4 C2 C8 H4C1 H4C2 CONECT N3 3 C3 N2 H3 CONECT C5 3 C3 N4 O1 CONECT C6 3 N1 N4 C9 CONECT C7 4 N2 C10 C11 H7 CONECT C8 4 C4 H8C1 H8C2 H8C3 CONECT N4 3 C5 C6 H4 CONECT O1 1 C5 CONECT C9 3 C6 C12 C13 CONECT C10 4 C7 N5 H101 H102 CONECT C11 4 C7 N5 H111 H112 CONECT C12 3 C9 N6 O2 CONECT C13 3 C9 C14 H13 CONECT N5 3 C10 C11 C15 CONECT N6 2 C12 C16 CONECT O2 2 C12 C17 CONECT C14 3 C13 C16 C20 CONECT C15 4 N5 C18 H151 H152 CONECT C16 3 N6 C14 H16 CONECT C17 4 O2 C19 H171 H172 CONECT C20 3 C14 O3 C23 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C17 C21 H191 H192 CONECT O3 2 C20 HA CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 3 C20 H231 H232 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 N3 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H4 1 N4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 O3 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET 3P4 61 HETSYN 3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3- HETSYN 2 3P4 AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7 HETSYN 3 3P4 -ONE HETNAM 3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL] HETNAM 2 3P4 -3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7 HETNAM 3 3P4 H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE FORMUL 3P4 C23 H29 N6 O3 1+ RESIDUE 3P5 55 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C9 CONECT C3 3 C2 C4 O54 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C9 C11 CONECT C9 3 C2 C8 H9 CONECT C11 4 C8 C14 H11 H11A CONECT C14 4 C11 C16 C24 H14 CONECT C16 4 C14 C18 O52 H16 CONECT C18 4 C16 C20 N29 H18 CONECT C20 4 C18 S23 H20 H20A CONECT S23 4 C20 C24 O27 O28 CONECT C24 4 C14 S23 H24 H24A CONECT O27 1 S23 CONECT O28 1 S23 CONECT N29 3 C18 C31 HN29 CONECT C31 4 N29 C34 H31 H31A CONECT C34 3 C31 C35 C42 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C38 C44 CONECT C38 3 C37 C40 H38 CONECT C40 3 C38 C42 H40 CONECT C42 3 C34 C40 H42 CONECT C44 4 C37 C46 C49 H44 CONECT C46 4 C44 C49 H46 H46A CONECT C49 4 C44 C46 H49 H49A CONECT O52 2 C16 HO52 CONECT O54 2 C3 HO54 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HO52 1 O52 CONECT HO54 1 O54 END HET 3P5 55 HETNAM 3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropy HETNAM 2 3P5 lbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL 3P5 C22 H26 Br1 N1 O4 S1 RESIDUE 3PA 24 CONECT C1A 4 C2A C5A H11 H21 CONECT C2A 4 C1A C3A H12 H22 CONECT C3A 4 C2A C4A C6A HC3 CONECT C4A 4 C3A C5A H14 H24 CONECT C5A 4 C1A C4A H15 H25 CONECT C6A 4 C3A C7A H16 H26 CONECT C7A 4 C6A C8A H17 H27 CONECT C8A 3 C7A O9A O10 CONECT O9A 1 C8A CONECT O10 2 C8A H10 CONECT H11 1 C1A CONECT H21 1 C1A CONECT H12 1 C2A CONECT H22 1 C2A CONECT HC3 1 C3A CONECT H14 1 C4A CONECT H24 1 C4A CONECT H15 1 C5A CONECT H25 1 C5A CONECT H16 1 C6A CONECT H26 1 C6A CONECT H17 1 C7A CONECT H27 1 C7A CONECT H10 1 O10 END HET 3PA 24 HETNAM 3PA 3-CYCLOPENTYL-PROPIONIC ACID FORMUL 3PA C8 H14 O2 RESIDUE 3PB 20 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O1P H3 CONECT C4 4 C3 H4 H4A H4B CONECT O1P 2 C3 P CONECT P 4 O1P O4P O2P O3P CONECT O4P 2 P HO4P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 xxCONECT HO4P 1 O4P xxCONECT HO3P 1 O3P END HET 3PB 20 HETNAM 3PB (3R)-3-(phosphonooxy)butanoic acid FORMUL 3PB C4 H9 O6 P1 RESIDUE 3PC 72 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 C8 H91 H92 CONECT C8 4 C9 O5 C7 H8 CONECT O5 2 C8 C16 CONECT C16 3 O5 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 P1 H61 H62 CONECT P1 4 C6 O2 O3 O1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 H51 H52 CONECT C4 4 C5 N1 H41 H42 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET 3PC 72 HETNAM 3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE FORMUL 3PC C21 H42 N1 O7 P1 RESIDUE 3PD 37 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT P 4 O3' O1P O2P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 1 P CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET 3PD 37 HETSYN 3PD 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE HETNAM 3PD 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIH HETNAM 2 3PD YDRO-6H-PURIN-6-ONE FORMUL 3PD C10 H14 N5 O7 P1 RESIDUE 3PE 133 CONECT P 4 O11 O12 O13 O14 CONECT N 4 C12 HN1 HN2 HN3 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I END HET 3PE 133 HETSYN 3PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 3PE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 3PE C41 H82 N1 O8 P1 RESIDUE 3PF 22 CONECT CAA 4 NAL HAA HAAA HAAB CONECT OAB 1 CAI CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAD CAK HAF CONECT CAG 4 CAJ NAL HAG HAGA CONECT NAH 3 CAI CAK HNAH CONECT CAI 3 OAB NAH NAL CONECT CAJ 3 CAE CAG CAK CONECT CAK 3 CAF NAH CAJ CONECT NAL 3 CAA CAG CAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAH 1 NAH END HET 3PF 22 HETNAM 3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL 3PF C9 H10 N2 O1 RESIDUE 3PG 18 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT P 4 O1P O2P O3P O4P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET 3PG 18 HETNAM 3PG 3-PHOSPHOGLYCERIC ACID FORMUL 3PG C3 H7 O7 P1 RESIDUE 3PH 125 CONECT O13 2 P H13 CONECT P 4 O13 O14 O12 O11 CONECT O14 2 P H77 CONECT O12 1 P CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 xxCONECT H13 1 O13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I xxCONECT H77 1 O14 END HET 3PH 125 HETSYN 3PH PHOSPHATIDIC ACID HETNAM 3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE FORMUL 3PH C39 H77 O8 P1 RESIDUE 3PI 74 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 P3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 H52 CONECT O53 2 P5 H53 CONECT C7 4 O13 C8 H71 H72 CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H91 H92 CONECT C10 4 C11 O15 O16 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 2 C10 H16 CONECT O17 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 xxCONECT H11 1 O11 xxCONECT H32 1 O32 xxCONECT H33 1 O33 xxCONECT H52 1 O52 xxCONECT H53 1 O53 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H16 1 O16 END HET 3PI 74 HETNAM 3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2, HETNAM 2 3PI 4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOS HETNAM 3 3PI PHORYL)OXY]METHYL}ETHYL BUTYRATE FORMUL 3PI C17 H35 O19 P3 RESIDUE 3PJ 69 CONECT N1 3 C12 HN1 HN1A CONECT C2 3 CAV CBV H2 CONECT C4 3 C5 CAV CBW CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CBV H6 CONECT C8 4 F21 F22 F23 CBZ CONECT C10 4 C12 C32 H10 H10A CONECT O10 2 CBZ HO10 CONECT C12 3 N1 C10 OAI CONECT N12 3 C14 C15 CBW CONECT O13 1 CBW CONECT C14 4 N12 C16 C20 H14 CONECT C15 4 N12 C24 C25 H15 CONECT C16 4 C14 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C26 C32 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C14 C19 H20 H20A CONECT F21 1 C8 CONECT F22 1 C8 CONECT F23 1 C8 CONECT C24 4 C15 C25 H24 H24A CONECT C25 4 C15 C24 H25 H25A CONECT C26 3 C18 C27 CAW CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CAW H30 CONECT C32 4 C10 C18 H32 H32A CONECT OAI 1 C12 CONECT CAV 3 C2 C4 HAV CONECT CAW 3 C26 C30 HAW CONECT CBU 4 CBZ HBU HBUA HBUB CONECT CBV 3 C2 C6 CBZ CONECT CBW 3 C4 N12 O13 CONECT CBZ 4 C8 O10 CBU CBV CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO10 1 O10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBUB 1 CBU END HET 3PJ 69 HETSYN 3PJ N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)- HETSYN 2 3PJ N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2- HETSYN 3 3PJ yl)benzamide HETNAM 3PJ N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N- HETNAM 2 3PJ cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle HETNAM 3 3PJ thyl]benzamide FORMUL 3PJ C28 H33 F3 N2 O3 RESIDUE 3PK 44 CONECT CA1 3 OA1 CA2 OG1 CONECT OA1 1 CA1 CONECT CA2 4 CA1 CA3 H1A2 H2A2 CONECT CA3 4 CA2 CA4 H1A3 H2A3 CONECT CA4 4 CA3 CA5 H1A4 H2A4 CONECT CA5 4 CA4 H1A5 H2A5 H3A5 CONECT CB1 3 OB1 CB2 OG2 CONECT OB1 1 CB1 CONECT CB2 4 CB1 CB3 H1B2 H2B2 CONECT CB3 4 CB2 CB4 H1B3 H2B3 CONECT CB4 4 CB3 CB5 HB4 H25 CONECT CB5 4 CB4 CB6 HB5 H26 CONECT CB6 4 CB5 H1B6 H2B6 H3B6 CONECT CG1 4 OG1 CG2 H1G1 H2G1 CONECT OG1 2 CA1 CG1 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 H1G3 H2G3 H3G3 CONECT H1A2 1 CA2 CONECT H2A2 1 CA2 CONECT H1A3 1 CA3 CONECT H2A3 1 CA3 CONECT H1A4 1 CA4 CONECT H2A4 1 CA4 CONECT H1A5 1 CA5 CONECT H2A5 1 CA5 CONECT H3A5 1 CA5 CONECT H1B2 1 CB2 CONECT H2B2 1 CB2 CONECT H1B3 1 CB3 CONECT H2B3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT H1B6 1 CB6 CONECT H2B6 1 CB6 CONECT H3B6 1 CB6 CONECT H1G1 1 CG1 CONECT H2G1 1 CG1 CONECT HG2 1 CG2 CONECT H1G3 1 CG3 CONECT H2G3 1 CG3 CONECT H3G3 1 CG3 CONECT H25 1 CB4 CONECT H26 1 CB5 END HET 3PK 44 HETNAM 3PK (2S)-1-(pentanoyloxy)propan-2-yl hexanoate FORMUL 3PK C14 H26 O4 RESIDUE 3PL 20 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 3PL 20 HETNAM 3PL 3-PHENYLPROPANAL FORMUL 3PL C9 H10 O1 RESIDUE 3PM 26 CONECT N 3 CA HN9 H2 CONECT CA 4 N C11 C H10 CONECT C11 4 CA O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C15 C16 C14 CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT C14 4 C13 H14 H14A H14B CONECT C 3 CA O OXT CONECT O 1 C CONECT HN9 1 N CONECT H10 1 CA CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3PM 26 HETNAM 3PM O-tert-butyl-D-serine FORMUL 3PM C7 H15 N1 O3 RESIDUE 3PO 18 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA HO5' xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A xxCONECT HO5' 1 O5' END HET 3PO 18 HETNAM 3PO TRIPHOSPHATE FORMUL 3PO H5 O10 P3 RESIDUE 3PP 16 CONECT CB 4 CG P HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT P 4 CB O1 O2 O3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HE2 1 OE2 xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 END HET 3PP 16 HETSYN 3PP 2-CARBOXYETHYLPHOSPHONIC ACID HETNAM 3PP 3-PHOSPHONOPROPANOIC ACID FORMUL 3PP C3 H7 O5 P1 RESIDUE 3PS 38 CONECT C1 4 C9 H1 H1A H1B CONECT N2 2 C3 C9 CONECT C3 3 N2 N4 C5 CONECT N4 3 C3 HN4 HN4A CONECT C5 3 C3 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C11 C13 CONECT N8 2 C6 C9 CONECT C9 3 C1 N2 N8 CONECT C10 3 C11 C12 H10 CONECT C11 3 C7 C10 H11 CONECT C12 3 C5 C10 H12 CONECT C13 3 C7 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 O22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C19 C23 CONECT C23 4 O22 H23 H23A H23B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 3PS 38 HETNAM 3PS 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8 HETNAM 2 3PS -carboxamide FORMUL 3PS C16 H15 N5 O2 RESIDUE 3PT 72 CONECT O0H 1 C0G CONECT C0G 3 O0H C0I O0D CONECT C0I 4 C0G C0J H1 H2 CONECT C0J 4 C0I C0K H3 H4 CONECT C0K 4 C0J H5 H6 H7 CONECT O0D 2 C0G C0C CONECT C0C 4 O0D C0E C0B H8 CONECT C0E 4 C0C O0F H9 H10 CONECT O0F 2 C0E C0L CONECT C0L 3 O0F C0N O0M CONECT C0N 4 C0L C0P H11 H12 CONECT C0P 4 C0N C0Q H13 H14 CONECT C0Q 4 C0P H15 H16 H17 CONECT O0M 1 C0L CONECT C0B 4 C0C OP1 H18 H19 CONECT OP1 2 C0B P1 CONECT P1 4 OP1 OP3 OP2 O1 CONECT OP3 2 P1 H20 CONECT OP2 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H21 CONECT C2 4 C1 O2 C3 H22 CONECT O2 2 C2 H23 CONECT C3 4 C2 O3 C4 H24 CONECT O3 2 C3 P3 CONECT P3 4 O3 O12 O10 O11 CONECT O12 2 P3 H25 CONECT O10 1 P3 CONECT O11 2 P3 H26 CONECT C4 4 C3 O4 C5 H27 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP4 OP6 OP5 CONECT OP4 2 P4 H28 CONECT OP6 2 P4 H29 CONECT OP5 1 P4 CONECT C5 4 C4 O5 C6 H30 CONECT O5 2 C5 H31 CONECT C6 4 C1 C5 O6 H32 CONECT O6 2 C6 H33 CONECT H1 1 C0I CONECT H2 1 C0I CONECT H3 1 C0J CONECT H4 1 C0J CONECT H5 1 C0K CONECT H6 1 C0K CONECT H7 1 C0K CONECT H8 1 C0C CONECT H9 1 C0E CONECT H10 1 C0E CONECT H11 1 C0N CONECT H12 1 C0N CONECT H13 1 C0P CONECT H14 1 C0P CONECT H15 1 C0Q CONECT H16 1 C0Q CONECT H17 1 C0Q CONECT H18 1 C0B CONECT H19 1 C0B xxCONECT H20 1 OP3 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 O2 CONECT H24 1 C3 xxCONECT H25 1 O12 xxCONECT H26 1 O11 CONECT H27 1 C4 xxCONECT H28 1 OP4 xxCONECT H29 1 OP6 CONECT H30 1 C5 CONECT H31 1 O5 CONECT H32 1 C6 CONECT H33 1 O6 END HET 3PT 72 HETNAM 3PT (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydr HETNAM 2 3PT oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy} HETNAM 3 3PT propane-1,2-diyl dibutanoate FORMUL 3PT C17 H33 O19 P3 RESIDUE 3PX 27 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG OB1 HB CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT OB1 2 CB CB2 CONECT CB2 4 OB1 CB3 CB4 HB2 CONECT CB3 4 CB2 HB3 HB3A HB3B CONECT CB4 4 CB2 HB4 HB4A HB4B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HB3B 1 CB3 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HB4B 1 CB4 CONECT HXT 1 OXT END HET 3PX 27 HETNAM 3PX (3S)-3-(propan-2-yloxy)-L-proline FORMUL 3PX C8 H15 N1 O3 RESIDUE 3PY 11 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 HO4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 END HET 3PY 11 HETNAM 3PY 3-HYDROXYPYRUVIC ACID FORMUL 3PY C3 H4 O4 RESIDUE 3PZ 67 CONECT C1 3 C2 N2 C6 CONECT N1 3 S1 C7 C8 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C25 CONECT C2 3 C1 C3 C7 CONECT N2 3 C1 C9 C10 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT N3 2 C12 C13 CONECT O3 2 C22 C28 CONECT C4 3 C3 C5 C29 CONECT N4 3 C11 C13 C14 CONECT C5 3 C4 C6 H5 CONECT N5 1 C29 CONECT C6 3 C1 C5 H6 CONECT C7 4 N1 C2 H7 H7A CONECT C8 4 N1 C9 C15 H8 CONECT C9 4 N2 C8 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 3 N4 C10 C12 CONECT C12 3 N3 C11 H12 CONECT C13 3 N3 N4 H13 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 C8 C19 H15 H15A CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 O3 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 S1 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 O3 H28 H28A H28B CONECT C29 2 C4 N5 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 3PZ 67 HETNAM 3PZ (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methy HETNAM 2 3PZ l-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-be HETNAM 3 3PZ nzodiazepine-7-carbonitrile FORMUL 3PZ C29 H29 N5 O3 S1 RESIDUE 3Q0 35 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C20 3 C11 C19 H20 CONECT C5 3 C6 C4 H5 CONECT C14 3 C13 C19 C15 CONECT C11 3 C12 C20 C6 CONECT C19 3 C20 C14 N18 CONECT C6 3 C5 C11 N7 CONECT C4 3 C5 N10 N3 CONECT C15 3 C14 N17 N16 CONECT C8 3 N7 N10 N9 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N7 2 C6 C8 CONECT N10 2 C4 C8 CONECT N17 3 C15 N18 HN17 CONECT N18 2 C19 N17 CONECT N16 3 C15 HN16 HN1A CONECT N9 3 C8 HN9 HN9A CONECT N3 3 C4 C2 HN3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT HN3 1 N3 CONECT HN17 1 N17 END HET 3Q0 35 HETNAM 3Q0 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-di HETNAM 2 3Q0 amine FORMUL 3Q0 C13 H15 N7 RESIDUE 3Q1 40 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 H8 CONECT C6 3 C7 C5 H6 CONECT C12 3 C11 C13 H12 CONECT C10 3 C9 C5 C2 CONECT C7 3 C8 C6 C11 CONECT C5 3 C6 C10 N4 CONECT C11 3 C12 C7 N17 CONECT C13 3 C12 N14 N18 CONECT C2 3 C10 N3 N1 CONECT C15 3 N17 N14 N16 CONECT C19 4 C20 N18 H19 H19A CONECT C23 4 C22 N18 H23 H23A CONECT C20 4 C19 O21 H20 H20A CONECT C22 4 C23 O21 H22 H22A CONECT N17 2 C11 C15 CONECT N14 2 C13 C15 CONECT N3 3 C2 N4 HN3 CONECT N4 2 C5 N3 CONECT N18 3 C13 C19 C23 CONECT N1 3 C2 HN1 HN1A CONECT N16 3 C15 HN16 HN1B CONECT O21 2 C20 C22 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN16 1 N16 CONECT HN1B 1 N16 CONECT HN3 1 N3 END HET 3Q1 40 HETNAM 3Q1 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol HETNAM 2 3Q1 -3-amine FORMUL 3Q1 C15 H17 N7 O1 RESIDUE 3Q2 43 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C8 C9 H4 CONECT C5 3 C1 C7 C10 CONECT C6 3 C2 C3 C8 CONECT C7 3 C3 C5 N20 CONECT C8 3 C4 C6 N17 CONECT C9 3 C4 N18 N21 CONECT C10 3 C5 N19 N22 CONECT C11 3 N17 N18 N23 CONECT C12 4 C13 N21 H12 H12A CONECT C13 4 C12 O24 H13 H13A CONECT C14 4 C15 O24 H14 H14A CONECT C15 4 C14 C16 N21 H15 CONECT C16 4 C15 H16 H16A H16B CONECT N17 2 C8 C11 CONECT N18 2 C9 C11 CONECT N19 3 C10 N20 HN19 CONECT N20 2 C7 N19 CONECT N21 3 C9 C12 C15 CONECT N22 3 C10 HN22 HN2A CONECT N23 3 C11 HN23 HN2B CONECT O24 2 C13 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN23 1 N23 CONECT HN2B 1 N23 CONECT HN19 1 N19 END HET 3Q2 43 HETNAM 3Q2 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-y HETNAM 2 3Q2 l}-2H-indazol-3-amine FORMUL 3Q2 C16 H19 N7 O1 RESIDUE 3Q3 54 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C4 C12 C16 CONECT C11 3 C5 C8 C14 CONECT C12 3 C8 C10 N26 CONECT C13 3 C6 C7 N30 CONECT C14 3 C9 C11 N23 CONECT C15 3 C9 N24 N27 CONECT C16 3 C10 N25 N28 CONECT C17 3 N23 N24 N29 CONECT C18 3 C22 N30 O31 CONECT C19 4 C21 N27 H19 H19A CONECT C20 4 C22 N27 H20 H20A CONECT C21 4 C19 O32 H21 H21A CONECT C22 4 C18 C20 O32 H22 CONECT N23 2 C14 C17 CONECT N24 2 C15 C17 CONECT N25 3 C16 N26 HN25 CONECT N26 2 C12 N25 CONECT N27 3 C15 C19 C20 CONECT N28 3 C16 HN28 HN2A CONECT N29 3 C17 HN29 HN2B CONECT N30 3 C13 C18 HN30 CONECT O31 1 C18 CONECT O32 2 C21 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN30 1 N30 CONECT HN25 1 N25 END HET 3Q3 54 HETNAM 3Q3 (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4- HETNAM 2 3Q3 yl]-N-phenylmorpholine-2-carboxamide FORMUL 3Q3 C22 H22 N8 O2 RESIDUE 3Q4 59 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C4 C12 C16 CONECT C11 3 C5 C8 C14 CONECT C12 3 C8 C10 N28 CONECT C13 3 C6 C7 N32 CONECT C14 3 C9 C11 N25 CONECT C15 3 C9 N26 N29 CONECT C16 3 C10 N27 N30 CONECT C17 3 N25 N26 N31 CONECT C18 3 C22 N32 O33 CONECT C19 4 C20 C22 H19 H19A CONECT C20 4 C19 C23 H20 H20A CONECT C21 4 C22 N29 H21 H21A CONECT C22 4 C18 C19 C21 H22 CONECT C23 4 C20 C24 N29 H23 CONECT C24 4 C23 H24 H24A H24B CONECT N25 2 C14 C17 CONECT N26 2 C15 C17 CONECT N27 3 C16 N28 HN27 CONECT N28 2 C12 N27 CONECT N29 3 C15 C21 C23 CONECT N30 3 C16 HN30 HN3A CONECT N31 3 C17 HN31 HN3B CONECT N32 3 C13 C18 HN32 CONECT O33 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HN31 1 N31 CONECT HN3B 1 N31 CONECT HN32 1 N32 CONECT HN27 1 N27 END HET 3Q4 59 HETNAM 3Q4 (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin HETNAM 2 3Q4 -4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide FORMUL 3Q4 C24 H26 N8 O1 RESIDUE 3Q5 62 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C8 C9 H4 CONECT C5 3 C1 C7 C10 CONECT C6 3 C2 C3 C8 CONECT C7 3 C3 C5 N26 CONECT C8 3 C4 C6 N23 CONECT C9 3 C4 N24 N27 CONECT C10 3 C5 N25 N28 CONECT C11 3 N23 N24 N29 CONECT C12 3 N30 O31 O32 CONECT C13 4 C14 C16 H13 H13A CONECT C14 4 C13 C17 H14 H14A CONECT C15 4 C16 N27 H15 H15A CONECT C16 4 C13 C15 N30 H16 CONECT C17 4 C14 C18 N27 H17 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C22 H19 H19A H19B CONECT C20 4 C22 H20 H20A H20B CONECT C21 4 C22 H21 H21A H21B CONECT C22 4 C19 C20 C21 O32 CONECT N23 2 C8 C11 CONECT N24 2 C9 C11 CONECT N25 3 C10 N26 HN25 CONECT N26 2 C7 N25 CONECT N27 3 C9 C15 C17 CONECT N28 3 C10 HN28 HN2A CONECT N29 3 C11 HN29 HN2B CONECT N30 3 C12 C16 HN30 CONECT O31 1 C12 CONECT O32 2 C12 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN30 1 N30 CONECT HN25 1 N25 END HET 3Q5 62 HETNAM 3Q5 tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6- HETNAM 2 3Q5 yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate FORMUL 3Q5 C22 H30 N8 O2 RESIDUE 3Q6 62 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C8 C9 H4 CONECT C5 3 C1 C7 C10 CONECT C6 3 C2 C3 C8 CONECT C7 3 C3 C5 N26 CONECT C8 3 C4 C6 N23 CONECT C9 3 C4 N24 N27 CONECT C10 3 C5 N25 N28 CONECT C11 3 N23 N24 N29 CONECT C12 3 N30 O31 O32 CONECT C13 4 C16 C17 H13 H13A CONECT C14 4 C16 N27 H14 H14A CONECT C15 4 C17 N27 H15 H15A CONECT C16 4 C13 C14 C18 H16 CONECT C17 4 C13 C15 N30 H17 CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C22 H19 H19A H19B CONECT C20 4 C22 H20 H20A H20B CONECT C21 4 C22 H21 H21A H21B CONECT C22 4 C19 C20 C21 O32 CONECT N23 2 C8 C11 CONECT N24 2 C9 C11 CONECT N25 3 C10 N26 HN25 CONECT N26 2 C7 N25 CONECT N27 3 C9 C14 C15 CONECT N28 3 C10 HN28 HN2A CONECT N29 3 C11 HN29 HN2B CONECT N30 3 C12 C17 HN30 CONECT O31 1 C12 CONECT O32 2 C12 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN30 1 N30 CONECT HN25 1 N25 END HET 3Q6 62 HETNAM 3Q6 tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6- HETNAM 2 3Q6 yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate FORMUL 3Q6 C22 H30 N8 O2 RESIDUE 3QC 48 CONECT C1 3 C2 C14 C6 CONECT C2 4 C1 N3 H21A H22A CONECT C11 3 C12 C6 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C29 CONECT C14 3 C1 C13 C33 CONECT C19 3 C20 C17 H19 CONECT C20 3 C19 C21 O28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT O28 2 C20 H28 CONECT C33 4 C14 H331 H332 H333 CONECT N3 3 C2 C4 C38 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 C17 H5 CONECT C6 3 C1 C11 C5 CONECT C17 3 C19 C5 C23 CONECT C23 3 C22 C17 H23 CONECT C29 4 C13 H291 H292 H293 CONECT C38 3 N3 N39 O48 CONECT N39 3 C38 C40 C44 CONECT C40 4 N39 H401 H402 H403 CONECT C44 4 N39 H441 H442 H443 CONECT O48 1 C38 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 O28 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET 3QC 48 HETNAM 3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDR HETNAM 2 3QC OISOQUINOLINE-2(1H)-CARBOXAMIDE FORMUL 3QC C20 H24 N2 O2 RESIDUE 3QI 33 CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAN HAC HACA HACB CONECT OAD 1 CAQ CONECT SAE 2 CAP HSAE CONECT CAF 3 CAG NAI HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAL CAO HAH CONECT NAI 2 CAF CAO CONECT NAJ 2 CAP CAR CONECT SAK 2 CAM CAR CONECT CAL 3 CAA CAG CAH CONECT CAM 3 CAB SAK CAN CONECT CAN 3 CAC CAM CAS CONECT CAO 3 CAH NAI NAT CONECT CAP 3 SAE NAJ NAT CONECT CAQ 3 OAD CAS NAT CONECT CAR 3 NAJ SAK CAS CONECT CAS 3 CAN CAQ CAR CONECT NAT 3 CAO CAP CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HSAE 1 SAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 3QI 33 HETNAM 3QI 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHY HETNAM 2 3QI DROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE FORMUL 3QI C14 H13 N3 O1 S2 RESIDUE 3QN 48 CONECT C1 3 O1 C8 OXT CONECT N1 3 C8 H1 H2 CONECT O1 1 C1 CONECT P1 4 O3 O4 O5 O6 CONECT C2 3 C3 C7 H3 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 O2 C5 CONECT O2 2 C4 H23 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 C15 CONECT C7 3 C2 C6 H4 CONECT C8 4 C1 N1 C9 H5 CONECT C9 4 C8 C12 H6 H7 CONECT C10 4 C11 C12 H8 H22 CONECT C11 4 C10 N2 H9 H10 CONECT C12 4 C9 C10 H11 H12 CONECT N2 2 C11 C14 CONECT O3 2 P1 H13 CONECT C13 4 C3 H14 H15 H16 CONECT O4 1 P1 CONECT O5 2 P1 H17 CONECT C14 3 C5 N2 H18 CONECT O6 2 P1 C15 CONECT C15 4 C6 O6 H19 H20 CONECT OXT 2 C1 HXT CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 xxCONECT H13 1 O3 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 xxCONECT H17 1 O5 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT HXT 1 OXT CONECT H22 1 C10 CONECT H23 1 O2 END HET 3QN 48 HETNAM 3QN (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]be HETNAM 2 3QN nzylidene}-L-lysine FORMUL 3QN C15 H23 N2 O7 P1 RESIDUE 3QO 24 CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAF HAB CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAH NAK HAD CONECT CAE 3 CAI NAK HAE CONECT CAF 3 CAB CAL HAF CONECT CAG 3 CAC CAL HAG CONECT CAH 3 CAD CAM HAH CONECT CAI 3 CAE CAM HAI CONECT CAJ 4 CAL CAM HAJ HAJA CONECT NAK 2 CAD CAE CONECT CAL 3 CAF CAG CAJ CONECT CAM 3 CAH CAI CAJ CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 3QO 24 HETNAM 3QO 4-benzylpyridine FORMUL 3QO C12 H11 N1 RESIDUE 3QP 40 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 HO04 CONECT C05 3 C03 C06 C15 CONECT C06 3 C05 C07 C13 CONECT C07 4 C06 O08 H07 H07A CONECT O08 2 C07 P09 CONECT P09 4 O08 O10 O11 O12 CONECT O10 2 P09 HO10 CONECT O11 1 P09 CONECT O12 2 P09 HO12 CONECT C13 3 C06 C14 H13 CONECT C14 3 C02 C13 H14 CONECT C15 3 C05 N16 H15 CONECT N16 2 C15 C17 CONECT C17 4 N16 C18 C22 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT C22 3 C17 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HO04 1 O04 CONECT H07 1 C07 CONECT H07A 1 C07 xxCONECT HO10 1 O10 xxCONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO21 1 O21 CONECT HO24 1 O24 END HET 3QP 40 HETNAM 3QP (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzy HETNAM 2 3QP lidene}-L-aspartic acid FORMUL 3QP C13 H16 N1 O9 P1 RESIDUE 3QT 42 CONECT C1 3 N1 C2 C17 CONECT N1 2 C1 C20 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C6 C14 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C7 CONECT C4 3 C3 C5 C16 CONECT N4 2 N5 C9 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 N4 C10 C11 CONECT C6 3 N2 C5 C15 CONECT N6 2 C14 C15 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 C10 CONECT C9 3 N4 C8 H9 CONECT C10 3 N5 C8 H10 CONECT C11 4 N5 H11 H11A H11B CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N2 N6 C13 CONECT C15 3 C6 N6 H15 CONECT C16 3 C4 C17 H16 CONECT C17 3 C1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 H20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 3QT 42 HETNAM 3QT 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin HETNAM 2 3QT -3-yl]methyl}quinoline FORMUL 3QT C20 H16 N6 RESIDUE 3QU 26 CONECT OAA 1 NAP CONECT OAB 1 NAP CONECT CAC 3 CAE NAL HAC CONECT CAD 3 CAF NAL HAD CONECT CAE 3 CAC CAM HAE CONECT CAF 3 CAD CAM HAF CONECT CAG 3 CAI CAN HAG CONECT CAH 3 CAJ CAN HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 3 CAH CAO HAJ CONECT CAK 4 CAM CAN HAK HAKA CONECT NAL 2 CAC CAD CONECT CAM 3 CAE CAF CAK CONECT CAN 3 CAG CAH CAK CONECT CAO 3 CAI CAJ NAP CONECT NAP 3 OAA OAB CAO CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 3QU 26 HETNAM 3QU 4-(4-nitrobenzyl)pyridine FORMUL 3QU C12 H10 N2 O2 RESIDUE 3QV 19 CONECT C1 3 O1 C2 C10 CONECT N1 1 C7 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C8 CONECT C3 3 C2 C4 H3 CONECT O3 2 C8 C9 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 2 N1 C6 CONECT C8 3 O2 O3 C6 CONECT C9 3 O3 C4 C10 CONECT C10 3 C1 C9 H10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 END HET 3QV 19 HETNAM 3QV 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile FORMUL 3QV C10 H5 N1 O3 RESIDUE 3QZ 54 CONECT CAA 4 CAP HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT OAD 1 CAP CONECT OAE 1 CAQ CONECT OAF 2 CAX HOAF CONECT CAG 3 CAQ CAR HAG CONECT CAH 4 CAJ CAR HAH HAHA CONECT CAI 4 CAM CAQ HAI HAIA CONECT CAJ 4 CAH CAS HAJ HAJA CONECT CAK 4 CAN CAT HAK HAKA CONECT CAL 4 CAO CAU HAL HALA CONECT CAM 4 CAI CAV HAM HAMA CONECT CAN 4 CAK CAW HAN HANA CONECT CAO 4 CAL CAX HAO HAOA CONECT CAP 3 CAA OAD CAX CONECT CAQ 3 OAE CAG CAI CONECT CAR 3 CAG CAH CAV CONECT CAS 4 CAJ CAT CAU HAS CONECT CAT 4 CAK CAS CAV HAT CONECT CAU 4 CAL CAS CAW HAU CONECT CAV 4 CAB CAM CAR CAT CONECT CAW 4 CAC CAN CAU CAX CONECT CAX 4 OAF CAO CAP CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET 3QZ 54 HETNAM 3QZ (9beta)-17-hydroxypregn-4-ene-3,20-dione FORMUL 3QZ C21 H30 O3 RESIDUE 3R5 31 CONECT C1 3 C2 O18 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O8 CONECT C7 3 C2 C6 H7 CONECT O8 2 C6 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O10 2 C3 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 3R5 31 HETNAM 3R5 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde FORMUL 3R5 C14 H13 N1 O3 RESIDUE 3RA 36 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE NAG CONECT NAG 3 CAF CAH HNAG CONECT CAH 3 NAG NAI NAL CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK CAN CONECT CAK 3 CAJ NAL OAM CONECT NAL 2 CAH CAK CONECT OAM 1 CAK CONECT CAN 4 CAJ CAO HAN HANA CONECT CAO 3 CAN CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OAU CONECT CAR 3 CAQ CAS OAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAO CAS HAT CONECT OAU 2 CAQ CAV CONECT CAV 4 OAU OAW HAV HAVA CONECT OAW 2 CAR CAV CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAG 1 NAG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 3RA 36 HETNAM 3RA 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imida HETNAM 2 3RA zol-4-one FORMUL 3RA C17 H13 N3 O3 RESIDUE 3RC 34 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C6 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 C9 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 C9 H5 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 N12 CONECT N12 2 N11 N13 CONECT N13 3 N12 C14 C15 CONECT C14 3 C10 N13 H6 CONECT C15 4 N13 C16 H7 H8 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 END HET 3RC 34 HETNAM 3RC 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyr HETNAM 2 3RC idine FORMUL 3RC C16 H13 N5 RESIDUE 3RD 41 CONECT N1 2 N3 C9 CONECT C1 3 C2 C5 O2 CONECT C2 3 C1 N2 C7 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 O1 H1 CONECT O1 1 C6 CONECT O2 2 C1 H2 CONECT C7 4 C2 H3 H4 H5 CONECT C8 4 C4 O3 H6 H7 CONECT O3 2 C8 P1 CONECT P1 4 O3 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 H8 CONECT O6 2 P1 H9 CONECT N3 2 N1 C3 CONECT H1 1 C6 CONECT H2 1 O2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 O5 CONECT H9 1 O6 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H12 CONECT C14 3 C9 C13 H13 CONECT C15 3 C12 O7 O8 CONECT O7 2 C15 H14 CONECT O8 1 C15 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 O7 END HET 3RD 41 HETSYN 3RD FOBISIN101 HETNAM 3RD 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me HETNAM 2 3RD thyl]pyridin-2-yl}diazenyl]benzoic acid FORMUL 3RD C15 H14 N3 O8 P1 RESIDUE 3RE 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C12 CONECT N7 3 C4 C8 C14 CONECT C8 3 N7 C9 O13 CONECT C9 3 C8 C10 C21 CONECT C10 3 C5 C9 H10 CONECT N11 3 C2 HN11 HN1A CONECT C12 4 C6 H12 H12A H12B CONECT O13 1 C8 CONECT C14 4 N7 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 O20 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT O20 2 C17 C26 CONECT C21 3 C9 C22 N25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 N25 HN24 CONECT N25 2 C21 N24 CONECT C26 4 O20 H26 H26A H26B CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HN24 1 N24 END HET 3RE 48 HETNAM 3RE 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-py HETNAM 2 3RE razol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 3RE C18 H22 N6 O2 RESIDUE 3RG 23 CONECT C 3 O CA OXT CONECT N 3 CA CAM HN CONECT O 1 C CONECT CA 4 C N HA HAA CONECT OAB 2 CAL HOAB CONECT OAD 1 CAL CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAM HAG CONECT CAH 3 CAF CAN HAH CONECT CAL 3 OAB OAD CAN CONECT CAM 3 N CAG CAN CONECT CAN 3 CAH CAL CAM CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HOXT 1 OXT END HET 3RG 23 HETNAM 3RG 2-[(carboxymethyl)amino]benzoic acid FORMUL 3RG C9 H9 N1 O4 RESIDUE 3RH 36 CONECT C1 3 C2 N3 C12 CONECT C2 3 C1 C7 C8 CONECT N3 2 C1 C4 CONECT C4 3 N3 N5 N6 CONECT N5 3 C4 HN5 HN5A CONECT N6 2 C4 C7 CONECT C7 3 C2 N6 H7 CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C9 C13 C17 CONECT C11 3 C9 C12 C18 CONECT C12 3 C1 C11 C21 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C10 C16 H17 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C12 C20 H21 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 3RH 36 HETNAM 3RH (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine FORMUL 3RH C18 H15 N3 RESIDUE 3RI 31 CONECT OAA 2 CAF HOAA CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT OAD 2 CAL HOAD CONECT OAE 2 CAM HOAE CONECT CAF 4 OAA CAG HAF HAFA CONECT CAG 4 CAF NAN HAG HAGA CONECT CAH 4 CAJ NAN HAH HAHA CONECT CAI 4 CAK NAN HAI HAIA CONECT CAJ 4 OAB CAH CAL HAJ CONECT CAK 4 OAC CAI CAM HAK CONECT CAL 4 OAD CAJ CAM HAL CONECT CAM 4 OAE CAK CAL HAM CONECT NAN 3 CAG CAH CAI CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM END HET 3RI 31 HETNAM 3RI (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol FORMUL 3RI C8 H17 N1 O5 RESIDUE 3RK 24 CONECT OAA 2 CAH HOAA CONECT OAB 2 CAI HOAB CONECT OAC 2 CAJ HOAC CONECT OAD 2 CAK HOAD CONECT CAE 4 NAG CAH HAE HAEA CONECT CAF 4 NAG CAI HAF HAFA CONECT NAG 3 CAE CAF HNAG CONECT CAH 4 OAA CAE CAJ HAH CONECT CAI 4 OAB CAF CAK HAI CONECT CAJ 4 OAC CAH CAK HAJ CONECT CAK 4 OAD CAI CAJ HAK CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET 3RK 24 HETNAM 3RK (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol FORMUL 3RK C6 H13 N1 O4 RESIDUE 3RM 41 CONECT C1 3 C2 C6 H1 CONECT N1 3 C8 C9 C12 CONECT O1 2 C6 C7 CONECT BR1 1 C3 CONECT C2 3 C1 C3 H2 CONECT N2 3 C10 C11 C13 CONECT C3 3 BR1 C2 C4 CONECT N3 2 N4 C13 CONECT C4 3 C3 C5 H4 CONECT N4 2 N3 C14 CONECT C5 3 C4 C6 H5 CONECT N5 3 C13 C14 HN5 CONECT C6 3 C1 O1 C5 CONECT N6 3 C14 HN6 HN6A CONECT C7 4 O1 C8 H7 H7A CONECT C8 4 N1 C7 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 N2 C9 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 N1 C11 H12 H12A CONECT C13 3 N2 N3 N5 CONECT C14 3 N4 N5 N6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET 3RM 41 HETNAM 3RM 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4- HETNAM 2 3RM triazol-3-amine FORMUL 3RM C14 H19 Br1 N6 O1 RESIDUE 3RN 16 CONECT C1 3 O1 C2 C5 CONECT O1 1 C1 CONECT C2 3 C1 C3 C6 CONECT O2 2 C6 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H4 H7 CONECT C5 4 C1 C4 H5 H8 CONECT C6 4 C2 O2 H6 H6A CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C4 CONECT H8 1 C5 END HET 3RN 16 HETNAM 3RN 2-(hydroxymethyl)cyclopent-2-en-1-one FORMUL 3RN C6 H8 O2 RESIDUE 3RO 31 CONECT OAA 2 CAN H1 CONECT CAN 3 OAA OAD CAQ CONECT OAD 1 CAN CONECT CAQ 3 CAN NAL CAR CONECT NAL 3 CAQ CAS H12 CONECT CAS 3 NAL OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAT H2 CONECT CAT 3 NAM OAC CAR CONECT OAC 1 CAT CONECT CAR 3 CAQ CAT CAK CONECT CAK 4 CAR CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAI CAH CONECT CAI 3 CAP CAO H8 CONECT CAO 3 CAI CL1 CAG CONECT CL1 1 CAO CONECT CAG 3 CAO CAF H9 CONECT CAF 3 CAG CAH H10 CONECT CAH 3 CAP CAF H11 CONECT H1 1 OAA CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 NAL END HET 3RO 31 HETNAM 3RO 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr HETNAM 2 3RO opyrimidine-4-carboxylic acid FORMUL 3RO C13 H11 Cl1 N2 O4 RESIDUE 3RP 29 CONECT N1 2 C4 C1 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 N1 C5 C3 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C7 C11 C2 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 C9 O1 CONECT C11 3 C6 C10 H11 CONECT C3 3 C4 C2 H3 CONECT C9 3 C8 C10 CL2 CONECT C2 3 C6 C3 N2 CONECT C1 3 N1 N3 N2 CONECT C12 4 O1 H12 H12A H12B CONECT N2 2 C2 C1 CONECT O1 2 C10 C12 CONECT CL1 1 C7 CONECT CL2 1 C9 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET 3RP 29 HETNAM 3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-am HETNAM 2 3RP ine FORMUL 3RP C12 H11 Cl2 N3 O1 RESIDUE 3RQ 32 CONECT N1 2 C11 C9 CONECT N3 3 C14 C11 HN3 CONECT C4 3 C5 C3 CL2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL1 CONECT C7 4 O1 H7 H7A H7B CONECT C8 3 C12 C3 N2 CONECT C10 4 C9 H10 H10A H10B CONECT C13 3 C15 C14 C12 CONECT C15 2 C13 N4 CONECT C2 3 C3 C1 H2 CONECT C14 3 N3 C13 H14 CONECT C12 3 C8 C13 C11 CONECT C3 3 C4 C8 C2 CONECT C1 3 C6 C2 O1 CONECT C11 3 N1 N3 C12 CONECT C9 3 N1 C10 N2 CONECT N4 1 C15 CONECT N2 2 C8 C9 CONECT O1 2 C7 C1 CONECT CL2 1 C4 CONECT CL1 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2 1 C2 CONECT H14 1 C14 CONECT HN3 1 N3 END HET 3RQ 32 HETNAM 3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2, HETNAM 2 3RQ 3-d]pyrimidine-5-carbonitrile FORMUL 3RQ C15 H10 Cl2 N4 O1 RESIDUE 3RR 35 CONECT N1 2 C3 C1 CONECT N3 3 C6 C3 HN3 CONECT C4 3 C5 C2 C3 CONECT C5 3 C4 C6 C15 CONECT C6 3 N3 C5 C16 CONECT C7 4 C1 H7 H7A H7B CONECT C8 3 C13 C9 C2 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C15 2 C5 N4 CONECT C12 3 C13 C11 O1 CONECT C9 3 C8 C10 CL2 CONECT C11 3 C10 C12 CL1 CONECT C2 3 C4 C8 N2 CONECT C3 3 N1 N3 C4 CONECT C1 3 N1 C7 N2 CONECT C16 4 C6 H16 H16A H16B CONECT C14 4 O1 H14 H14A H14B CONECT N4 1 C15 CONECT N2 2 C2 C1 CONECT O1 2 C12 C14 CONECT CL2 1 C9 CONECT CL1 1 C11 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN3 1 N3 END HET 3RR 35 HETNAM 3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrol HETNAM 2 3RR o[2,3-d]pyrimidine-5-carbonitrile FORMUL 3RR C16 H12 Cl2 N4 O1 RESIDUE 3RS 65 CONECT C26 4 C27 C25 H26 H26A CONECT C27 4 C26 C31 C32 O28 CONECT C31 4 C27 H31 H31A H31B CONECT C32 4 C27 H32 H32A H32B CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C25 H30 H30A CONECT C25 4 C26 C30 N15 H25 CONECT N15 3 C25 C14 HN15 CONECT C14 3 N15 O16 C13 CONECT O16 1 C14 CONECT C13 4 C14 C17 C12 H13 CONECT C17 4 C13 H17 H17A H17B CONECT C12 4 C13 C9 H12 H12A CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 N7 N11 CONECT N7 2 C8 C4 CONECT N11 3 C8 HN11 HN1A CONECT C10 3 C9 C5 H10 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 N7 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C18 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C24 CONECT C24 4 C23 H24 H24A H24B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H25 1 C25 CONECT HN15 1 N15 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 3RS 65 HETNAM 3RS (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R HETNAM 2 3RS )-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropana HETNAM 3 3RS mide FORMUL 3RS C27 H33 N3 O2 RESIDUE 3RU 48 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C3 N7 CONECT C8 3 C9 N7 N11 CONECT C10 3 C5 C9 H10 CONECT C13 4 C14 C12 H13 H13A CONECT C17 4 C18 N15 H17 H17A CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C19 4 C20 C18 H19 H19A CONECT C23 4 C22 C18 H23 H23A CONECT C18 4 C17 C19 C23 H18 CONECT N15 3 C17 C14 HN15 CONECT C14 3 C13 N15 O16 CONECT O16 1 C14 CONECT C12 4 C13 C9 H12 H12A CONECT C9 3 C8 C10 C12 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT N7 2 C6 C8 CONECT N11 3 C8 HN11 HN1A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H18 1 C18 CONECT HN15 1 N15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N11 CONECT HN1A 1 N11 END HET 3RU 48 HETNAM 3RU 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamid HETNAM 2 3RU e FORMUL 3RU C19 H25 N3 O1 RESIDUE 3RW 52 CONECT C1 3 N2 N3 H1 CONECT N1 3 C13 C20 HN1 CONECT O1 1 C9 CONECT C2 3 N2 C5 N5 CONECT N2 2 C1 C2 CONECT C3 3 C4 N4 H3 CONECT N3 2 C1 C6 CONECT C4 3 C3 C5 C9 CONECT N4 3 C3 C6 C7 CONECT C5 3 C2 C4 C6 CONECT N5 3 C2 HN5 HN5A CONECT C6 3 N3 N4 C5 CONECT N6 2 C11 C12 CONECT C7 4 N4 C8 C14 H7 CONECT N7 2 C10 C13 CONECT C8 4 C7 H8 H8A H8B CONECT N8 2 C17 C21 CONECT C9 3 O1 C4 C10 CONECT C10 3 N7 C9 C11 CONECT C11 3 N6 C10 H11 CONECT C12 3 N6 C13 H12 CONECT C13 3 N1 N7 C12 CONECT C14 4 C7 H14 H14A H14B CONECT C15 3 C16 C17 C18 CONECT C16 3 C15 C19 H16 CONECT C17 3 N8 C15 H17 CONECT C18 4 C15 C20 H18 H18A CONECT C19 3 C16 C21 H19 CONECT C20 4 N1 C18 H20 H20A CONECT C21 3 N8 C19 H21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 END HET 3RW 52 HETNAM 3RW [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y HETNAM 2 3RW l](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methano HETNAM 3 3RW ne FORMUL 3RW C21 H22 N8 O1 RESIDUE 3RX 62 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT CAC 4 CAS HAC HACA HACB CONECT CAD 3 CAF CAR HAD CONECT CAE 3 CAG CAS HAE CONECT CAF 4 CAD CAJ HAF HAFA CONECT CAG 4 CAE NAP HAG HAGA CONECT CAH 4 CAI NAP HAH HAHA CONECT CAI 4 CAH NAQ HAI HAIA CONECT CAJ 4 CAF CAS HAJ HAJA CONECT CAK 4 CAT CAU HAK HAKA CONECT CAL 4 CAT CAV HAL HALA CONECT CAM 4 CAU CAV HAM HAMA CONECT CAN 4 CAT CAW HAN HANA CONECT CAO 4 CAU CAW HAO HAOA CONECT NAP 3 CAG CAH HNAP CONECT NAQ 3 CAI CAX HNAQ CONECT CAR 3 CAA CAB CAD CONECT CAS 3 CAC CAE CAJ CONECT CAT 4 CAK CAL CAN HAT CONECT CAU 4 CAK CAM CAO HAU CONECT CAV 4 CAL CAM CAX HAV CONECT CAW 4 CAN CAO CAX HAW CONECT CAX 4 NAQ CAV CAW HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET 3RX 62 HETNAM 3RX N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7 HETNAM 2 3RX R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine FORMUL 3RX C22 H38 N2 RESIDUE 3RZ 32 CONECT C1 4 C9 H1 H1A H1B CONECT N2 2 C3 C9 CONECT C3 3 N2 N4 C5 CONECT N4 3 C3 HN4 HN4A CONECT C5 3 C3 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C11 C13 CONECT N8 2 C6 C9 CONECT C9 3 C1 N2 N8 CONECT C10 3 C11 C12 H10 CONECT C11 3 C7 C10 H11 CONECT C12 3 C5 C10 H12 CONECT C13 3 C7 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 N20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 3 C18 N20 HN19 CONECT N20 2 C16 N19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 END HET 3RZ 32 HETNAM 3RZ 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carbo HETNAM 2 3RZ xamide FORMUL 3RZ C13 H12 N6 O1 RESIDUE 3S1 32 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C3 3 C4 C2 H3 CONECT C16 3 C8 C15 H16 CONECT C8 3 C9 C16 C7 CONECT C7 3 C6 C8 C2 CONECT C11 3 C10 C15 C12 CONECT C15 3 C16 C11 C14 CONECT C2 3 C3 C7 C1 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N1 H13 CONECT C12 3 C11 N1 O2 CONECT C1 4 C2 O1 H1 H1A CONECT N1 3 C13 C12 H141 CONECT O2 1 C12 CONECT O1 2 C1 HO1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H141 1 N1 END HET 3S1 32 HETNAM 3S1 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one FORMUL 3S1 C16 H13 N1 O2 RESIDUE 3S2 43 CONECT C4 4 C5 C6 H4 H4A CONECT C5 4 C4 C7 H5 H5A CONECT C6 4 C4 N12 H6 H6A CONECT C7 4 C5 N13 H7 H7A CONECT C8 3 C10 O17 H8 CONECT C10 4 C8 C9 N15 H10 CONECT N12 3 C6 C1 HN12 CONECT C1 4 N12 H1 H1A H1B CONECT C2 4 C3 C9 H2 H2A CONECT C3 4 C2 N15 H3 H3A CONECT C9 4 C10 C2 N14 H9 CONECT C11 3 N13 N15 O18 CONECT N13 3 C7 C11 HN13 CONECT N14 3 C9 S21 HN14 CONECT N15 3 C10 C3 C11 CONECT O16 1 S21 CONECT O17 1 C8 CONECT O18 1 C11 CONECT O19 2 S21 HO19 CONECT O20 1 S21 CONECT S21 4 N14 O16 O19 O20 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT HN13 1 N13 CONECT HN14 1 N14 CONECT HO19 1 O19 END HET 3S2 43 HETNAM 3S2 [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}py HETNAM 2 3S2 rrolidin-3-yl]sulfamic acid FORMUL 3S2 C11 H22 N4 O5 S1 RESIDUE 3SA 66 CONECT C1X 4 C2X O1X O5X H1X CONECT C2X 4 C1X C3X O2X H2X CONECT C3X 4 C2X C4X O3X H3X CONECT C4X 4 C3X C5X O4X H4X CONECT C5X 4 C4X C6X O5X H5X CONECT C6X 4 C5X O6X H6X1 H6X2 CONECT O1X 2 C1X H6 CONECT O2X 2 C2X H5 CONECT O3X 2 C3X H4 CONECT O4X 2 C4X C1Y CONECT O5X 2 C1X C5X CONECT O6X 2 C6X H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y O2Y H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT C4Y 4 C3Y C5Y N4Y H1 CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT O2Y 2 C2Y H3 CONECT O3Y 2 C3Y H2 CONECT N4Y 3 C4Y C1Z H4Y CONECT O5Y 2 C1Y C5Y CONECT C1Z 4 N4Y C2Z C6Z H1Z CONECT C2Z 4 C1Z O2Z C3Z H2Z CONECT O2Z 2 C2Z H7 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z H8 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z H9 CONECT C5Z 3 C4Z C6Z C7Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z H7Z1 H7Z2 CONECT O7Z 2 C7Z H7Z CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H6 1 O1X CONECT H5 1 O2X CONECT H4 1 O3X CONECT H6X 1 O6X CONECT H1Y 1 C1Y CONECT H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT H1 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H3 1 O2Y CONECT H2 1 O3Y CONECT H4Y 1 N4Y CONECT H1Z 1 C1Z CONECT H2Z 1 C2Z CONECT H7 1 O2Z CONECT H3Z 1 C3Z CONECT H8 1 O3Z CONECT H4Z 1 C4Z CONECT H9 1 O4Z CONECT H6Z 1 C6Z CONECT H7Z1 1 C7Z CONECT H7Z2 1 C7Z CONECT H7Z 1 O7Z END HET 3SA 66 HETSYN 3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL) HETSYN 2 3SA CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-AL HETSYN 3 3SA PHA-D-ERYTHRO-HEXOPYRANOSE HETNAM 3SA ACARBOSE DERIVED TRISACCHARIDE FORMUL 3SA C19 H33 N1 O13 RESIDUE 3SB 39 CONECT C1 3 C2 C6 C10 CONECT N1 3 C2 HN1 HN1A CONECT O1 1 C3 CONECT C2 4 C1 N1 C3 H2 CONECT N2 3 C3 N3 HN2 CONECT O2 2 C14 HO2 CONECT C3 3 O1 C2 N2 CONECT N3 2 N2 C4 CONECT O3 2 C16 HO3 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C11 C16 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C5 C12 C13 CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 C11 C14 H13 CONECT C14 3 O2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 O3 C5 C15 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET 3SB 39 HETNAM 3SB (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)met HETNAM 2 3SB hylidene]-2-phenylethanehydrazide FORMUL 3SB C16 H17 N3 O3 RESIDUE 3SC 40 CONECT C01 3 C02 C05 S24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 CL27 CONECT C20 3 C19 C21 CL28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT S24 2 C01 C25 CONECT C25 2 S24 N26 CONECT N26 1 C25 CONECT CL27 1 C19 CONECT CL28 1 C20 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 3SC 40 HETNAM 3SC 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocya HETNAM 2 3SC natopyrazolo[1,5-a]pyrimidin-7-amine FORMUL 3SC C19 H12 Cl2 N6 S1 RESIDUE 3SD 83 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O1 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 N2 CONECT N2 2 O1 C3 CONECT C3 3 C4 N2 C41 CONECT C41 3 C3 O42 N7 CONECT O42 1 C41 CONECT C8 4 C10 N7 C9 H8 CONECT C10 3 C8 O11 N13 CONECT N7 3 C41 C8 HN7 CONECT C9 4 C8 C33 H9 H9A CONECT C33 3 C9 O35 N34 CONECT O35 1 C33 CONECT N34 3 C33 C36 HN34 CONECT C36 4 N34 C37 H36 H36A CONECT C37 4 C36 C40 C38 C39 CONECT C40 4 C37 H40 H40A H40B CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O11 1 C10 CONECT N13 3 C10 C12 HN13 CONECT C12 4 N13 C15 C14 H12 CONECT C15 3 C12 O19 N16 CONECT O19 1 C15 CONECT C14 4 C12 C17 H14 H14A CONECT C17 4 C14 C18 H17 H17A CONECT C18 3 C17 C28 C32 CONECT C28 3 C18 C29 H28 CONECT C32 3 C18 C31 H32 CONECT C29 3 C28 C30 H29 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 H30 CONECT C20 4 C21 N16 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C27 C25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C15 C20 HN16 CONECT C23 3 C22 C24 H23 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C24 C26 H25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN34 1 N34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HN13 1 N13 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H25 1 C25 END HET 3SD 83 HETNAM 3SD N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl HETNAM 2 3SD )amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-o HETNAM 3 3SD xazol-3-yl)carbonyl]-L-aspartamide FORMUL 3SD C32 H41 N5 O5 RESIDUE 3SE 39 CONECT O 1 C3 CONECT C3 3 O C2 N CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C H1 H1A CONECT C 4 C1 F2 F1 F CONECT F2 1 C CONECT F1 1 C CONECT F 1 C CONECT N 3 C3 C8 C4 CONECT C8 4 N C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 C9 H6 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N C5 H4 H4A CONECT C9 3 C6 N2 O1 CONECT N2 2 C9 C10 CONECT C10 3 N2 N1 C11 CONECT N1 2 C10 O1 CONECT O1 2 C9 N1 CONECT C11 3 C10 S N3 CONECT S 2 C11 C13 CONECT C13 3 S C12 H13 CONECT C12 3 C13 N3 H12 CONECT N3 2 C11 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 END HET 3SE 39 HETNAM 3SE 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia HETNAM 2 3SE zol-5-yl]piperidin-1-yl}butan-1-one FORMUL 3SE C14 H15 F3 N4 O2 S1 RESIDUE 3SF 42 CONECT C 4 F C1 F1 F2 CONECT F 1 C CONECT N 3 C4 C5 C9 CONECT O 1 C4 CONECT S 2 C12 C14 CONECT C1 4 C C2 H1 H1A CONECT F1 1 C CONECT N1 2 O1 C11 CONECT O1 2 N1 C10 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C CONECT N2 2 C10 C11 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C12 C13 CONECT C4 3 N O C3 CONECT C5 4 N C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N C8 H9 H9A CONECT C10 3 O1 N2 C7 CONECT C11 3 N1 N2 C12 CONECT C12 3 S N3 C11 CONECT C13 3 N3 C14 H13 CONECT C14 3 S C13 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 END HET 3SF 42 HETNAM 3SF 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia HETNAM 2 3SF zol-5-yl]piperidin-1-yl}pentan-1-one FORMUL 3SF C15 H17 F3 N4 O2 S1 RESIDUE 3SL 16 CONECT O11 2 C1 H11 CONECT C1 3 O11 O12 C2 CONECT O12 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S H31 H32 CONECT S 4 C3 O3S O1S O2S CONECT O3S 1 S CONECT O1S 1 S CONECT O2S 2 S H2S CONECT H11 1 O11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2S 1 O2S END HET 3SL 16 HETSYN 3SL (R)-2-HYDROXY-3-SULFOPROPANOIC ACID HETNAM 3SL (2R)-3-SULFOLACTIC ACID FORMUL 3SL C3 H6 O6 S1 RESIDUE 3SP 65 CONECT C18 3 O19 C20 N17 CONECT O19 1 C18 CONECT C20 4 C18 C24 N21 H20 CONECT C24 4 C20 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O31 O32 CONECT O31 2 C23 HO31 CONECT O32 1 C23 CONECT N17 3 C18 C13 C16 CONECT C13 4 N17 C11 C14 H13 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N17 C15 H161 H162 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C11 C9 HN10 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO31 1 O31 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 END HET 3SP 65 HETNAM 3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMIN HETNAM 2 3SP O(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE FORMUL 3SP C22 H33 N5 O4 S1 RESIDUE 3SS 13 CONECT C1 4 C2 C4 H1 H2 CONECT C2 4 C1 S7 H3 H4 CONECT C4 3 C1 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 H5 CONECT S7 2 C2 S1 CONECT S1 2 S7 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 O6 CONECT H6 1 S1 END HET 3SS 13 HETNAM 3SS 3-disulfanylpropanoic acid FORMUL 3SS C3 H6 O2 S2 RESIDUE 3SZ 53 CONECT NAA 3 CAV HNAA HNAB CONECT OAB 1 SBC CONECT OAC 1 SBC CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAV HAG CONECT CAH 3 CAF CAW HAH CONECT CAI 3 CAJ CAX HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAK 3 CAV CAW HAK CONECT CAL 3 CAX CAZ HAL CONECT CAM 4 CAP CAQ HAM HAMA CONECT CAN 4 CAO OAT HAN HANA CONECT CAO 4 CAN OAU HAO HAOA CONECT CAP 4 CAM NBA HAP HAPA CONECT CAQ 4 CAM NBB HAQ HAQA CONECT CAR 4 CAS NBA HAR HARA CONECT CAS 4 CAR NBB HAS HASA CONECT OAT 2 CAN CAY CONECT OAU 2 CAO CAZ CONECT CAV 3 NAA CAG CAK CONECT CAW 3 CAH CAK SBC CONECT CAX 3 CAI CAL SBD CONECT CAY 3 CAJ OAT CAZ CONECT CAZ 3 CAL OAU CAY CONECT NBA 3 CAP CAR SBC CONECT NBB 3 CAQ CAS SBD CONECT SBC 4 OAB OAC CAW NBA CONECT SBD 4 OAD OAE CAX NBB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET 3SZ 53 HETNAM 3SZ 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-di HETNAM 2 3SZ azepan-1-yl]sulfonyl}aniline FORMUL 3SZ C19 H23 N3 O6 S2 RESIDUE 3T0 41 CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 CAQ HAB HABA HABB CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT BRAE 1 CAR CONECT CAF 3 CAT CAX HAF CONECT CAG 3 CAJ CAQ HAG CONECT CAH 3 CAK CAQ HAH CONECT CAI 3 CAL CAR HAI CONECT CAJ 3 CAG CAS HAJ CONECT CAK 3 CAH CAS HAK CONECT CAL 3 CAI CAU HAL CONECT CAM 3 CAR CAT HAM CONECT CAN 4 CAS NAY HAN HANA CONECT OAO 2 CAA CAU CONECT SAP 2 CAV CAX CONECT CAQ 3 CAB CAG CAH CONECT CAR 3BRAE CAI CAM CONECT CAS 3 CAJ CAK CAN CONECT CAT 3 CAF CAM CAU CONECT CAU 3 CAL OAO CAT CONECT CAV 3 OAC SAP NAY CONECT CAW 3 OAD CAX NAY CONECT CAX 3 CAF SAP CAW CONECT NAY 3 CAN CAV CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN END HET 3T0 41 HETNAM 3T0 (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl HETNAM 2 3T0 )-1,3-thiazolidine-2,4-dione FORMUL 3T0 C19 H16 Br1 N1 O3 S1 RESIDUE 3T1 55 CONECT C1 3 O1 C2 C28 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C12 H3 CONECT C4 4 C3 C25 H4 H4A CONECT N5 3 C25 C26 H61 CONECT C6 3 C7 C26 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C27 H9 CONECT N10 3 C11 C27 HN10 CONECT C11 4 N10 C18 C28 H11 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C11 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C21 3 C20 O21 C22 CONECT O21 2 C21 HO21 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C24 CONECT C23 3 C18 C22 H23 CONECT C24 4 O22 H24 H24A H24B CONECT C25 3 C4 N5 C28 CONECT C26 3 N5 C6 C27 CONECT C27 3 C9 N10 C26 CONECT C28 3 C1 C11 C25 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H61 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 3T1 55 HETNAM 3T1 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phen HETNAM 2 3T1 yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin HETNAM 3 3T1 -1-one FORMUL 3T1 C26 H23 Cl1 N2 O3 RESIDUE 3T4 39 CONECT C1 3 N2 C5 C25 CONECT CL1 1 C13 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT C5 3 C1 C6 H5 CONECT C6 3 C5 C7 C23 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O22 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 CL1 C12 C15 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H121 CONECT O22 1 C9 CONECT C23 3 C6 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C1 C24 C26 CONECT C26 2 C25 N27 CONECT N27 1 C26 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H121 1 O21 END HET 3T4 39 HETNAM 3T4 {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}a HETNAM 2 3T4 cetic acid FORMUL 3T4 C17 H12 Cl1 N3 O6 RESIDUE 3T5 62 CONECT F 1 C5 CONECT P 4 O5 O6 O7 O8 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C4 HO1 CONECT C2 4 C1 C3 C17 C21 CONECT O2 1 C11 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C21 HO3 CONECT C4 4 O1 C3 C5 H4 CONECT O4 1 C22 CONECT C5 4 F C4 C7 C16 CONECT O5 2 P C23 CONECT O6 1 P CONECT C7 4 C5 C8 C9 C13 CONECT O7 2 P HO7 CONECT C8 4 C7 H8 H8A H8B CONECT O8 2 P HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C7 C12 C14 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C5 C15 C17 H16 CONECT C17 4 C2 C16 C18 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C2 O3 C19 C22 CONECT C22 3 O4 C21 C23 CONECT C23 4 O5 C22 H23 H23A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 xxCONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 END HET 3T5 62 HETSYN 3T5 Dexamethasone 21-phosphate HETNAM 3T5 (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3, HETNAM 2 3T5 20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate FORMUL 3T5 C22 H30 F1 O8 P1 RESIDUE 3T8 67 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 C8 C14 S16 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C19 CONECT C18 3 C14 C17 H18 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 3 N21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 CL29 CONECT CL29 1 C28 CONECT C30 3 C26 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 C37 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 C36 C38 CONECT C36 4 N35 C37 H36 H36A CONECT C37 4 N32 C36 H37 H37A CONECT C38 4 N35 H38 H38A H38B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET 3T8 67 HETNAM 3T8 N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phen HETNAM 2 3T8 yl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzo HETNAM 3 3T8 xepine-2,8-dicarboxamide FORMUL 3T8 C28 H29 Cl1 N4 O4 S1 RESIDUE 3T9 39 CONECT N1 3 C4 N5 HN1 CONECT C2 3 C3 C4 C8 CONECT C3 3 C2 N5 N6 CONECT C4 3 N1 C2 C13 CONECT N5 2 N1 C3 CONECT N6 2 C3 C7 CONECT C7 3 N6 C9 C14 CONECT C8 3 C2 C14 H8 CONECT C9 3 C7 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O17 CONECT C12 3 C11 C16 O18 CONECT C13 3 C4 C19 C20 CONECT C14 3 C7 C8 H14 CONECT C15 3 C9 C16 H15 CONECT C16 3 C12 C15 H16 CONECT O17 2 C11 C21 CONECT O18 2 C12 HO18 CONECT C19 3 C13 C23 H19 CONECT C20 3 C13 C22 H20 CONECT C21 4 O17 H21 H21A H21B CONECT C22 3 C20 C24 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C22 C23 H24 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 END HET 3T9 39 HETNAM 3T9 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)ph HETNAM 2 3T9 enol FORMUL 3T9 C19 H15 N3 O2 RESIDUE 3TA 56 CONECT C1 3 C2 C6 C11 CONECT CL1 1 C13 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N18 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 C8 CONECT C7 3 C8 N9 C14 CONECT C8 3 C6 C7 C15 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 C11 S16 CONECT C11 4 C1 C10 H11 H11A CONECT C12 3 C13 C15 H12 CONECT C13 3 CL1 C12 C14 CONECT C14 3 C7 C13 H14 CONECT C15 3 C8 C12 H15 CONECT S16 1 C10 CONECT N18 3 C4 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 C19 N23 C31 CONECT C25 4 C21 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H29 H29A H29B CONECT C30 4 N28 H30 H30A H30B CONECT C31 4 C24 H31 H31A H31B CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 3TA 56 HETSYN 3TA MLN0905 HETNAM 3TA 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridi HETNAM 2 3TA n-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazep HETNAM 3 3TA ine-6-thione FORMUL 3TA C23 H25 Cl1 N6 S1 RESIDUE 3TB 77 CONECT N 3 C23 HN HNA CONECT P 4 O1P O2P O3P O4P CONECT N0 3 C20 C22 HN0 CONECT O0 1 C22 CONECT C1 3 C2 C20 H1 CONECT N1 3 C7 C9 HN1 CONECT C2 3 C1 C3 C6 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C7 CONECT C3 4 C2 C4 C7 H3 CONECT N3 3 C13 C14 HN3 CONECT O3 1 C10 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C14 HN4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C14 HN5 HN5A CONECT C6 4 C2 C5 H6 H6A CONECT C7 3 N1 O2 C3 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 N2 O3 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N3 C12 H13 H13A CONECT C14 3 N3 N4 N5 CONECT O1P 2 P HO1P CONECT C20 4 N0 C1 C21 H20 CONECT C21 4 C20 O4P H21 H21A CONECT C22 3 N0 O0 C23 CONECT C23 4 N C22 C31 H23 CONECT O2P 1 P CONECT C31 4 C23 C32 H31 H31A CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O3P 2 P HO3P CONECT O4P 2 P C21 CONECT HN 1 N CONECT HNA 1 N CONECT HN0 1 N0 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 xxCONECT HO1P 1 O1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 xxCONECT HO3P 1 O3P END HET 3TB 77 HETNAM 3TB N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1 HETNAM 2 3TB -oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphon HETNAM 3 3TB ooxy)propan-2-yl]-L-phenylalaninamide FORMUL 3TB C24 H38 N7 O7 P1 RESIDUE 3TC 26 CONECT O1 1 C1 CONECT C1 3 O1 N2 N1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C5 CONECT N3 3 C3 HN31 HN32 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 C6 O2 H4 CONECT C6 4 C4 S1 H61 H62 CONECT O2 2 C4 C2 CONECT C2 4 O2 S1 C8 H2 CONECT S1 2 C6 C2 CONECT C8 4 C2 O3 H81 H82 CONECT O3 2 C8 HO3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO3 1 O3 END HET 3TC 26 HETSYN 3TC (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR HETNAM 3TC 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-Y HETNAM 2 3TC L]PYRIMIDIN-2(1H)-ONE FORMUL 3TC C8 H11 N3 O3 S1 RESIDUE 3TD 37 CONECT P 4 O5' OP1 OP2 O9 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C1' 4 C5 C2' O4' H1' CONECT C10 4 N3 H10 H10A H10B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P H14 CONECT OP2 1 P CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O9 2 P H15 xxCONECT H14 1 OP1 xxCONECT H15 1 O9 END HET 3TD 37 HETNAM 3TD (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahyd HETNAM 2 3TD ropyrimidin-5-yl)-5-O-phosphono-D-ribitol FORMUL 3TD C10 H15 N2 O9 P1 RESIDUE 3TF 133 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H7 H7A CONECT O7 2 C9 C10 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 C26 CONECT C9 4 O7 C8 H9 H9A CONECT O9 1 C26 CONECT C10 3 O7 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 3 O8 O9 C27 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 H43 H43A H43B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 3TF 133 HETNAM 3TF (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)p HETNAM 2 3TF ropan-2-yl (11Z)-octadec-11-enoate FORMUL 3TF C43 H80 O10 RESIDUE 3TG 40 CONECT C 3 O CA CAO CONECT N 3 CA CAM CAN CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAI HAD CONECT CAE 3 CAB CAJ HAE CONECT CAF 3 CAC CAK HAF CONECT CAG 3 CAC CAL HAG CONECT CAH 3 CAM NAQ HAH CONECT CAI 3 CAD CAS HAI CONECT CAJ 3 CAE CAS HAJ CONECT CAK 3 CAF CAT HAK CONECT CAL 3 CAG CAT HAL CONECT CAM 3 N CAH HAM CONECT CAN 3 N NAQ HAN CONECT CAO 4 C CAU HAO HAOA CONECT NAQ 2 CAH CAN CONECT CAS 3 CAI CAJ CAU CONECT CAT 3 CAK CAL CAU CONECT CAU 4 CAO CAS CAT HAU CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAU 1 CAU END HET 3TG 40 HETNAM 3TG 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one FORMUL 3TG C19 H18 N2 O1 RESIDUE 3TH 35 CONECT CL 1 C2 CONECT C2 3 CL C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C11 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C4 N7 S10 CONECT S10 2 C2 C9 CONECT C11 3 C6 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C23 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 N22 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C14 N22 O24 CONECT O24 1 C23 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 END HET 3TH 35 HETNAM 3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL] HETNAM 2 3TH -6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 3TH C16 H12 Cl1 N3 O2 S1 RESIDUE 3TI 33 CONECT N01 2 C02 C08 CONECT C02 3 N01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 O19 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 N01 C09 H08 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 O20 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C05 HO19 CONECT O20 2 C10 HO20 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO19 1 O19 CONECT HO20 1 O20 END HET 3TI 33 HETNAM 3TI 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol FORMUL 3TI C17 H13 N1 O2 RESIDUE 3TJ 26 CONECT CAA 4 CAH HAA HAAA H10 CONECT OAB 1 SAO CONECT OAC 1 SAO CONECT FAD 1 CAK CONECT CAE 3 CAF CAK HAE CONECT CAF 3 CAE CAL HAF CONECT CAG 3 CAK CAM HAG CONECT CAH 4 CAA NAN HAH H11 CONECT CAI 4 NAJ NAN HAI HAIA CONECT NAJ 3 CAI SAO HNAJ CONECT CAK 3 FAD CAE CAG CONECT CAL 3 CAF CAM NAN CONECT CAM 3 CAG CAL SAO CONECT NAN 3 CAH CAI CAL CONECT SAO 4 OAB OAC NAJ CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT H10 1 CAA CONECT H11 1 CAH END HET 3TJ 26 HETNAM 3TJ 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine HETNAM 2 3TJ 1,1-dioxide FORMUL 3TJ C9 H11 F1 N2 O2 S1 RESIDUE 3TL 130 CONECT C31 3 O8 O9 N4 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C HA1 HA2 CONECT C 3 CA C13 C17 CONECT C13 3 C C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C C16 H17 CONECT N4 3 C31 C18 HN4 CONECT C18 4 N4 C19 C20 H18 CONECT C19 3 C18 O4 N2 CONECT O4 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT N2 3 C19 C10 HN2 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 C10 O2 N1 CONECT O2 1 C11 CONECT C12 4 C10 CG2 CG1 H12 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT CG1 4 C12 HG11 HG12 HG13 CONECT C2 4 O1 C1 C52 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N1 C3 H1 CONECT N1 3 C11 C1 HN1 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N51 3 C51 C61 HN51 CONECT C51 4 N51 C52 C53 H51 CONECT C52 4 C2 C51 O51 H52 CONECT O51 2 C52 HO51 CONECT C53 4 C51 C54 H531 H532 CONECT C54 3 C53 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C59 3 C54 C58 H59 CONECT C56 3 C55 C57 H56 CONECT C58 3 C59 C57 H58 CONECT C57 3 C56 C58 H57 CONECT N52 3 C60 C69 HN52 CONECT C60 4 N52 C61 C62 H60 CONECT C61 3 N51 C60 O52 CONECT O52 1 C61 CONECT C62 4 C60 CG6 CG5 H62 CONECT CG6 4 C62 HG61 HG62 HG63 CONECT CG5 4 C62 HG51 HG52 HG53 CONECT N54 3 C68 C81 HN54 CONECT C68 4 N54 C69 C70 H68 CONECT C69 3 N52 C68 O54 CONECT O54 1 C69 CONECT C70 4 C68 H701 H702 H703 CONECT C81 3 N54 O58 O59 CONECT O58 1 C81 CONECT O59 2 C81 CA5 CONECT CA5 4 O59 C50 HA51 HA52 CONECT C50 3 CA5 C63 C67 CONECT C63 3 C50 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C50 C66 H67 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HN51 1 N51 CONECT H51 1 C51 CONECT H52 1 C52 CONECT HO51 1 O51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H57 1 C57 CONECT HN52 1 N52 CONECT H60 1 C60 CONECT H62 1 C62 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT HN54 1 N54 CONECT H68 1 C68 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 END HET 3TL 130 HETSYN 3TL TL-3, C2 symmetric inhibitor HETNAM 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9- HETNAM 2 3TL dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12, HETNAM 3 3TL 15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaic HETNAM 4 3TL os-1-yl]carbamate FORMUL 3TL C50 H64 N6 O10 RESIDUE 3TN 56 CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT OAR 2 CAA CAV CONECT CAV 3 OAR CAN CAX CONECT CAN 3 CAV CAY HAN CONECT CAY 3 CAN CBA CAZ CONECT CBA 4 CAY CAB CAC CAP CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CAP 4 CBA CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBB HAQ1 HAQ2 CONECT CBB 4 CAQ CAD CAE CAZ CONECT CAD 4 CBB HAD1 HAD2 HAD3 CONECT CAE 4 CBB HAE1 HAE2 HAE3 CONECT CAZ 3 CAY CBB CAO CONECT CAO 3 CAZ CAX HAO CONECT CAX 3 CAV CAO CAW CONECT CAW 3 CAX CAM CAU CONECT CAM 3 CAW CAT HAM CONECT CAU 3 CAW OAH CAL CONECT OAH 2 CAU HAH CONECT CAL 3 CAU CAK HAL CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAM CAK CAJ CONECT CAJ 3 CAT CAI HAJ CONECT CAI 3 CAJ CAS HAI CONECT CAS 3 CAI OAG OAF CONECT OAG 2 CAS HAG CONECT OAF 1 CAS CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 3TN 56 HETNAM 3TN (2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6, HETNAM 2 3TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID FORMUL 3TN C24 H28 O4 RESIDUE 3TO 47 CONECT C1 3 C2 C5 H1 CONECT N1 2 C2 C3 CONECT O1 2 C15 C19 CONECT C2 3 C1 N1 H2 CONECT N2 3 C3 HN2 HN2A CONECT C3 3 N1 N2 C4 CONECT N3 3 C14 C16 C20 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 N3 C10 H14 H14A CONECT C15 3 O1 C16 C17 CONECT C16 4 N3 C15 H16 H16A CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 O1 C18 H19 CONECT C20 4 N3 H20 H20A H20B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 3TO 47 HETNAM 3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl HETNAM 2 3TO )ethyl]pyridin-2-amine FORMUL 3TO C20 H23 N3 O1 RESIDUE 3TP 48 CONECT C2 4 C3 C1 N6 H2 CONECT C3 3 C2 O5 N4 CONECT O5 1 C3 CONECT C10 4 C11 N4 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N4 H13 H13A CONECT C20 3 C1 N21 O24 CONECT C22 3 C25 N21 N23 CONECT C25 3 C22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C29 3 C30 C28 H29 CONECT C30 3 C25 C29 H30 CONECT C1 4 C2 C20 C44 H1 CONECT N4 3 C3 C10 C13 CONECT N6 3 C2 HN61 HN62 CONECT N21 2 C20 C22 CONECT N23 2 C22 O24 CONECT O24 2 C20 N23 CONECT C28 3 C27 C29 S34 CONECT S34 4 C28 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H371 H372 H373 CONECT C44 4 C1 H441 H442 H443 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H1 1 C1 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H10A 1 C10 CONECT H11A 1 C11 CONECT H12A 1 C12 CONECT H13A 1 C13 END HET 3TP 48 HETNAM 3TP (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL HETNAM 2 3TP -5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE FORMUL 3TP C17 H22 N4 O4 S1 RESIDUE 3TR 10 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N3A CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT N3A 3 C3 H3A1 H3A2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H3A1 1 N3A CONECT H3A2 1 N3A END HET 3TR 10 HETSYN 3TR AMITROLE HETNAM 3TR 3-AMINO-1,2,4-TRIAZOLE FORMUL 3TR C2 H4 N4 RESIDUE 3TS 100 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBV CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAN 3 CAP CBD HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAN CBE HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAU 4 O4 CBE HAU HAUA CONECT CBD 3 CAN CAO CLA CONECT CBE 3 CAP CAQ CAU CONECT CLA 1 CBD CONECT CBF 4 CAV CBK NAB HBF CONECT CAV 4 CBF CBG HAV HAVA CONECT CBG 4 CAV CBV NAC HBG CONECT CBV 4 O1 CBG CBX HBV CONECT CBX 4 CBV CBK O1' HBX CONECT CBK 4 CBF CBX OAI HBK CONECT NAB 3 CBF HNAC HNAD CONECT NAC 3 CBG HNAE HNAF CONECT O1' 2 CBX C1' CONECT OAI 2 CBK HOAI CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O1' O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' CBR CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CBO 4 OAX CBL CAR HBO CONECT OAX 2 CBO CBR CONECT CBR 4 O3' OAX CBH HBR CONECT CBH 4 CBR NAD CBJ HBH CONECT NAD 3 CBH HNAG HNAH CONECT CBJ 4 CBH OAH CBL HBJ CONECT OAH 2 CBJ HOAH CONECT CBL 4 CBO CBJ OAJ HBL CONECT OAJ 2 CBL HOAJ CONECT CAR 4 CBO NAA HAR HARA CONECT NAA 3 CAR HNAA HNAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBF 1 CBF CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBG 1 CBG CONECT HBV 1 CBV CONECT HBX 1 CBX CONECT HBK 1 CBK CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAE 1 NAC CONECT HNAF 1 NAC CONECT HOAI 1 OAI CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HBO 1 CBO CONECT HBR 1 CBR CONECT HBH 1 CBH CONECT HNAG 1 NAD CONECT HNAH 1 NAD CONECT HBJ 1 CBJ CONECT HOAH 1 OAH CONECT HBL 1 CBL CONECT HOAJ 1 OAJ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET 3TS 100 HETNAM 3TS (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R, HETNAM 2 3TS 5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S HETNAM 3 3TS ,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymet HETNAM 4 3TS hyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy HETNAM 5 3TS -2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4 HETNAM 6 3TS -diol FORMUL 3TS C30 H50 Cl1 N5 O14 RESIDUE 3TU 57 CONECT C 3 O CA OXT CONECT N 3 CA CAQ CAX CONECT O 1 C CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAU CONECT C5 3 C4 C6 CBH CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT NAA 3 C2 HNAA HNAB CONECT OAD 1 CAX CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK CAZ HAI CONECT CAJ 3 CAH CBC HAJ CONECT CAK 3 CAI CBD HAK CONECT CAL 3 CAH CBE HAL CONECT CAM 3 CAZ CBB HAM CONECT CAP 4 NAT CBC HAP HAPA CONECT CAQ 4 N CBB HAQ HAQA CONECT NAT 3 CAP CAZ HNAT CONECT SAU 2 C4 CBE CONECT CAX 3 N OAD CBD CONECT CAZ 3 CAI CAM NAT CONECT CBB 3 CAM CAQ CBD CONECT CBC 3 CAJ CAP CBH CONECT CBD 3 CAK CAX CBB CONECT CBE 3 CAL SAU CBH CONECT CBH 3 C5 CBC CBE CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT OXT 2 C HOXT CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT CONECT HOE2 1 OE2 CONECT HOXT 1 OXT END HET 3TU 57 HETNAM 3TU (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2, HETNAM 2 3TU 3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-i HETNAM 3 3TU soindol-2-yl)pentanedioic acid FORMUL 3TU C24 H21 N5 O6 S1 RESIDUE 3TY 40 CONECT N 3 CA HN1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA C1 HB2 HB1 CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HD CONECT C5 3 C4 N5 C6 CONECT N5 2 C5 NB1 CONECT NB1 3 N5 CT3 HNB CONECT CT3 4 NB1 CT4 HT31 HT32 CONECT CT4 3 CT3 CT5 CT9 CONECT CT5 3 CT4 CT6 HB8 CONECT CT6 3 CT5 CT7 HB7 CONECT CT7 3 CT6 CT8 HB6 CONECT CT8 3 CT7 CT9 HB5 CONECT CT9 3 CT4 CT8 HB4 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB1 1 CB CONECT H3 1 C3 CONECT HD 1 O4 CONECT HNB 1 NB1 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HB8 1 CT5 CONECT HB7 1 CT6 CONECT HB6 1 CT7 CONECT HB5 1 CT8 CONECT HB4 1 CT9 CONECT H6 1 C6 END HET 3TY 40 HETNAM 3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1, HETNAM 2 3TY 4-DIEN-1-YL]-L-ALANINE FORMUL 3TY C16 H17 N3 O4 RESIDUE 3TZ 56 CONECT C 3 O CA OXT CONECT N 3 CA CAY HN CONECT O 2 C HO CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAV CONECT C5 3 C4 C6 CBG CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT NAA 3 C2 HNAA HNAB CONECT OAD 1 CAY CONECT CAH 3 CAI CAN HAH CONECT CAI 3 CAH CBD HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 3 CAK CBB HAM CONECT CAN 3 CAH CBE HAN CONECT CAQ 4 NAT CBD HAQ HAQA CONECT NAT 3 CAQ CBA HNAT CONECT SAV 2 C4 CBE CONECT CAY 3 N OAD CBB CONECT CBA 3 CAJ CAK NAT CONECT CBB 3 CAL CAM CAY CONECT CBD 3 CAI CAQ CBG CONECT CBE 3 CAN SAV CBG CONECT CBG 3 C5 CBD CBE CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT CONECT HOE1 1 OE1 END HET 3TZ 56 HETNAM 3TZ N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d] HETNAM 2 3TZ pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic HETNAM 3 3TZ acid FORMUL 3TZ C23 H21 N5 O6 S1 RESIDUE 3UB 40 CONECT O2P 1 P CONECT P 4 O2P C4 O1P O3P CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 P C5 NC H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 NC O1C O2C CONECT C7 4 O2C C71 H7 H7A CONECT NC 3 C4 C6 HNC CONECT O1C 1 C6 CONECT O1P 2 P C1 CONECT O2C 2 C6 C7 CONECT O3P 2 P HO3P CONECT C71 3 C7 C72 C76 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 H76 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HNC 1 NC xxCONECT HO3P 1 O3P CONECT H72 1 C72 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 END HET 3UB 40 HETNAM 3UB propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl] HETNAM 2 3UB amino}ethyl]phosphonate FORMUL 3UB C13 H20 N1 O5 P1 RESIDUE 3UN 65 CONECT N 3 C1 S12 HN CONECT O48 1 C36 CONECT C36 3 O48 O49 C11 CONECT O49 2 C36 C51 CONECT C51 4 O49 C54 H511 H512 CONECT C54 4 C51 H541 H542 H543 CONECT C11 4 C36 C15 C14 C35 CONECT C15 4 C11 C44 H151 H152 CONECT C44 4 C15 N39 H441 H442 CONECT N39 3 C44 C37 H39 CONECT C37 3 N39 O38 O19 CONECT O38 1 C37 CONECT O19 2 C37 C20 CONECT C20 4 O19 C23 C22 C21 CONECT C23 4 C20 H231 H232 H233 CONECT C22 4 C20 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C14 3 C11 O47 O46 CONECT O47 2 C14 C50 CONECT C50 4 O47 C60 H501 H502 CONECT C60 4 C50 H601 H602 H603 CONECT O46 1 C14 CONECT C35 4 C11 C2 H351 H352 CONECT C2 3 C35 C5 C6 CONECT C5 3 C2 C4 H5 CONECT C4 3 C5 C1 H4 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C1 H3 CONECT C1 3 N C4 C3 CONECT S12 4 N O17 O18 O34 CONECT O17 1 S12 CONECT O18 1 S12 CONECT O34 2 S12 H34 CONECT HN 1 N CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H39 1 N39 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H34 1 O34 END HET 3UN 65 HETNAM 3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBON HETNAM 2 3UN YL)BUTYL}PHENYL)SULFAMIC ACID FORMUL 3UN C21 H32 N2 O9 S1 RESIDUE 3V0 42 CONECT C1 3 N1 C2 H1 CONECT F1 1 C14 CONECT I1 1 C12 CONECT N1 2 C1 C3 CONECT O1 2 C5 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 O3 C8 HN2 CONECT O2 1 C8 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C9 HN3 CONECT O3 2 N2 C15 CONECT C4 3 C3 C5 C7 CONECT O4 2 C16 HO4 CONECT C5 3 O1 C2 C4 CONECT O5 2 C17 HO5 CONECT C6 3 O1 C7 C8 CONECT C7 3 N3 C4 C6 CONECT C8 3 N2 O2 C6 CONECT C9 3 N3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 I1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 F1 C9 C13 CONECT C15 4 O3 C16 H15 H15A CONECT C16 4 O4 C15 C17 H16 CONECT C17 4 O5 C16 H17 H17A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 3V0 42 HETNAM 3V0 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodoph HETNAM 2 3V0 enyl)amino]furo[3,2-c]pyridine-2-carboxamide FORMUL 3V0 C17 H15 F1 I1 N3 O5 RESIDUE 3W4 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 C13 O1 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 C11 C15 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N1 C14 H151 H152 CONECT O1 2 C9 HA CONECT O2 2 C3 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O3 N2 CONECT O3 1 C22 CONECT N2 3 C22 C23 HB CONECT C23 4 N2 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 S1 H261 H262 CONECT S1 4 C26 O4 O5 C27 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C27 4 C23 S1 H271 H272 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HA 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HB 1 N2 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 3W4 65 HETNAM 3W4 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{ HETNAM 2 3W4 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe HETNAM 3 3W4 noxy)benzamide FORMUL 3W4 C27 H30 N2 O5 S1 RESIDUE 3W5 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 C13 O1 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 C11 C15 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N1 C14 H151 H152 CONECT O1 2 C9 HA CONECT O2 2 C3 C16 CONECT C16 3 O2 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 C22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C22 3 C19 O3 N2 CONECT O3 1 C22 CONECT N2 3 C22 C23 HB CONECT C23 4 N2 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 S1 H261 H262 CONECT S1 4 C26 O5 O4 C27 CONECT O5 1 S1 CONECT O4 1 S1 CONECT C27 4 C23 S1 H271 H272 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HA 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HB 1 N2 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 3W5 65 HETNAM 3W5 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{ HETNAM 2 3W5 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe HETNAM 3 3W5 noxy)benzamide FORMUL 3W5 C27 H30 N2 O5 S1 RESIDUE 3WC 34 CONECT C4 3 C5 C11 H4 CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 H61C H62C H63C CONECT C8 4 C10 N10 H81C H82C CONECT C10 4 C8 N12 H101 H102 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C15 H131 H132 CONECT C15 4 C13 N10 H151 H152 CONECT C11 3 C4 N10 N11 CONECT C20 3 C2 C28 H20 CONECT C22 3 C24 N11 C2 CONECT N10 3 C8 C15 C11 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT N11 2 C11 C22 CONECT C2 3 C5 C20 C22 CONECT C28 3 C20 C26 H28 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H26 1 C26 END HET 3WC 34 HETNAM 3WC 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE FORMUL 3WC C14 H17 N3 RESIDUE 3X3 38 CONECT CAB 3 CAA CAC HAB CONECT CAA 3 CAB CAG HAA CONECT CAG 3 CAA CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAC HAI CONECT CAC 3 CAB CAI NAD CONECT NAD 3 CAC NAJ NAE CONECT NAJ 2 NAD CAK CONECT NAE 2 NAD NAF CONECT NAF 2 NAE CAK CONECT CAK 3 NAJ NAF CAN CONECT CAN 3 CAK CAO CAV CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAX HAP CONECT CAX 3 CAP CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAN CAW OAU CONECT OAU 2 CAV CAT CONECT CAT 4 OAU CAS HAT1 HAT2 CONECT CAS 3 CAT OAR CAM CONECT OAR 2 CAS CAQ CONECT CAQ 3 OAR CAL HAQ CONECT CAM 3 CAS CAL HAM CONECT CAL 3 CAQ CAM HAL CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAL 1 CAL END HET 3X3 38 HETNAM 3X3 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE FORMUL 3X3 C18 H14 N4 O2 RESIDUE 3XA 56 CONECT O1 2 C2 C3' CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 F7 F8 C11 CONECT F7 1 C6 CONECT F8 1 C6 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5AA CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5AA 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XA 56 HETNAM 3XA 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl HETNAM 2 3XA ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 3XA -amine FORMUL 3XA C21 H27 F3 N4 O1 RESIDUE 3XB 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XB 56 HETNAM 3XB 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl HETNAM 2 3XB ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 3XB -amine FORMUL 3XB C21 H27 F3 N4 O1 RESIDUE 3XC 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F14 C15 CONECT F14 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XC 56 HETNAM 3XC 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl HETNAM 2 3XC ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 3XC -amine FORMUL 3XC C21 H27 F3 N4 O1 RESIDUE 3XD 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XD 56 HETNAM 3XD 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]eth HETNAM 2 3XD oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL 3XD C21 H28 F2 N4 O1 RESIDUE 3XE 60 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 4 N1A C3A C7A H2AA CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 4 C2A C4A H3AA H3AB CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 4 C3A C5A C8A H4A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 4 C4A C6A H5A H5AA CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2AA 1 C2A CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H4' 1 C4' CONECT H4A 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XE 60 HETNAM 3XE (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)a HETNAM 2 3XE mino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-te HETNAM 3 3XE trahydropyridin-2-amine FORMUL 3XE C21 H32 F2 N4 O1 RESIDUE 3XF 61 CONECT O1 2 C2 C3' CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 F7 F8 C12 CONECT F7 1 C6 CONECT F8 1 C6 CONECT N1' 3 C2' C5' HN1' CONECT N11 3 C12 C16 HN11 CONECT C12 4 C6 N11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5AA CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN1' 1 N1' CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5AA 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XF 61 HETNAM 3XF 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl] HETNAM 2 3XF ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyri HETNAM 3 3XF din-2-amine FORMUL 3XF C20 H33 F2 N5 O1 RESIDUE 3XH 23 CONECT O11 1 C10 CONECT C10 3 O11 O12 C9 CONECT O12 2 C10 HO12 CONECT C9 4 C10 N8 H9 H9A CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O14 C6 CONECT O14 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O13 C1 CONECT O13 2 C2 HO13 CONECT C1 3 C6 C2 H1 CONECT HO12 1 O12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO13 1 O13 CONECT H1 1 C1 END HET 3XH 23 HETSYN 3XH N-[(3-hydroxyphenyl)carbonyl]glycine HETNAM 3XH 3-Hydroxyhippuric acid FORMUL 3XH C9 H9 N1 O4 RESIDUE 3XX 18 CONECT OAC 1 CAI CONECT CAI 3 OAC CAH CAJ CONECT CAH 3 CAI OAD CAG CONECT OAD 2 CAH H1 CONECT CAG 3 CAH CAB OAF CONECT CAB 4 CAG H2 H3 H4 CONECT OAF 2 CAG CAJ CONECT CAJ 3 CAI OAF CAE CONECT CAE 3 CAJ CAA H5 CONECT CAA 4 CAE H6 H7 H8 CONECT H1 1 OAD CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAE CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA END HET 3XX 18 HETNAM 3XX (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one FORMUL 3XX C7 H8 O3 RESIDUE 3YH 52 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 C11 N39 CONECT C11 3 C10 C12 C41 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 S27 CONECT S27 4 C26 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 HN30 HN3B CONECT N39 2 C10 O40 CONECT O40 2 N39 C41 CONECT C41 3 C11 O40 H41 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN30 1 N30 CONECT HN3B 1 N30 CONECT H41 1 C41 END HET 3YH 52 HETNAM 3YH 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl) HETNAM 2 3YH -1,2-oxazole-4-carboxamide FORMUL 3YH C23 H19 N5 O4 S1 RESIDUE 3YM 28 CONECT CAN 4 OAM H1 H11 H3 CONECT OAM 2 CAN CAJ CONECT CAJ 3 OAM CD2 CAK CONECT CD2 3 CAJ CG H4 CONECT CAK 3 CAJ OAL CAI CONECT OAL 2 CAK H5 CONECT CAI 3 CAK CD1 H6 CONECT CD1 3 CAI CG H7 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H8 H9 CONECT CA 4 CB C N H10 CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT H1 1 CAN CONECT H11 1 CAN CONECT H3 1 CAN CONECT H4 1 CD2 CONECT H5 1 OAL CONECT H6 1 CAI CONECT H7 1 CD1 CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CA CONECT H 1 N CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3YM 28 HETNAM 3YM 3-methoxy-L-tyrosine FORMUL 3YM C10 H13 N1 O4 RESIDUE 3YP 26 CONECT CAF 4 CAC CAK HAF1 HAF2 CONECT CAC 4 CAF CAD HAC1 HAC2 CONECT CAD 4 CAC CAG HAD1 HAD2 CONECT CAG 4 CAD CAK HAG1 HAG2 CONECT CAK 4 CAF CAG CAH HAK CONECT CAH 4 CAK CAE HAH1 HAH2 CONECT CAE 4 CAH CAJ HAE1 HAE2 CONECT CAJ 3 CAE OAA NAI CONECT OAA 1 CAJ CONECT NAI 3 CAJ OAB HAI CONECT OAB 2 NAI HAB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAI 1 NAI CONECT HAB 1 OAB END HET 3YP 26 HETNAM 3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE FORMUL 3YP C8 H15 N1 O2 RESIDUE 3YY 38 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C8 C11 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C4 C14 H8 CONECT C9 3 C5 C14 H9 CONECT C10 3 C12 N20 H10 CONECT C11 3 C4 C5 C15 CONECT C12 3 C10 C15 C18 CONECT C13 3 C6 C7 N20 CONECT C14 3 C8 C9 F25 CONECT C15 3 C11 C12 N19 CONECT C16 3 C18 N21 O23 CONECT C17 3 N21 N22 O24 CONECT C18 4 C12 C16 N22 H18 CONECT N19 2 C15 N20 CONECT N20 3 C10 C13 N19 CONECT N21 3 C16 C17 HN21 CONECT N22 3 C17 C18 HN22 CONECT O23 1 C16 CONECT O24 1 C17 CONECT F25 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT HN22 1 N22 END HET 3YY 38 HETNAM 3YY (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imi HETNAM 2 3YY dazolidine-2,4-dione FORMUL 3YY C18 H13 F1 N4 O2 RESIDUE 3ZA 33 CONECT O6 2 N2 H1 CONECT C5 4 C8 C4 H2 H3 CONECT C3 4 C7 C2 C4 H4 CONECT O2 2 C6 H5 CONECT O1 1 C6 CONECT C7 3 C3 O3 O4 CONECT C8 3 C5 O5 N2 CONECT C1 4 C2 N1 C6 H6 CONECT C2 4 C3 C1 H7 H8 CONECT C4 4 C5 C3 H9 H10 CONECT N1 3 C1 H11 H12 CONECT C6 3 O2 O1 C1 CONECT O3 1 C7 CONECT O4 2 C7 H14 CONECT O5 1 C8 CONECT N2 3 O6 C8 C9 CONECT C9 4 N2 H15 H16 H17 CONECT H1 1 O6 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H14 1 O4 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 END HET 3ZA 33 HETNAM 3ZA (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutami HETNAM 2 3ZA c acid FORMUL 3ZA C9 H16 N2 O6 RESIDUE 3ZZ 75 CONECT CHA 3 C1A C4D H1 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA H2 H3 CONECT CBA 4 CAA CGA H4 H5 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H6 CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A H7 H8 H9 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A IN CONECT CHB 3 C4A C1B H10 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B H11 H12 H13 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB H14 CONECT CBB 3 CAB H15 H16 CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B IN CONECT CHC 3 C4B C1C H17 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C H18 H19 H20 CONECT C3C 3 C2C CAC C4C CONECT CAC 3 C3C CBC H21 CONECT CBC 3 CAC H22 H23 CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C IN CONECT CHD 3 C4C C1D H24 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D H25 H26 H27 CONECT C3D 3 C2D CAD C4D CONECT CAD 4 C3D CBD H28 H29 CONECT CBD 4 CAD CGD H30 H31 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H32 CONECT O2D 1 CGD CONECT C4D 3 CHA C3D ND CONECT ND 3 C1D C4D IN CONECT IN 4 NA NB NC ND CONECT H1 1 CHA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 O2A CONECT H7 1 CMA CONECT H8 1 CMA CONECT H9 1 CMA CONECT H10 1 CHB CONECT H11 1 CMB CONECT H12 1 CMB CONECT H13 1 CMB CONECT H14 1 CAB CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CHC CONECT H18 1 CMC CONECT H19 1 CMC CONECT H20 1 CMC CONECT H21 1 CAC CONECT H22 1 CBC CONECT H23 1 CBC CONECT H24 1 CHD CONECT H25 1 CMD CONECT H26 1 CMD CONECT H27 1 CMD CONECT H28 1 CAD CONECT H29 1 CAD CONECT H30 1 CBD CONECT H31 1 CBD CONECT H32 1 O1D END HET 3ZZ 75 HETNAM 3ZZ PROTOPORPHYRIN IX CONTAINING INDIUM FORMUL 3ZZ C34 H32 In1 N4 O4 RESIDUE 400 66 CONECT C1 3 N2 C4 N9 CONECT N2 2 C1 N3 CONECT N3 3 N2 C5 H3 CONECT C4 3 C1 C5 S8 CONECT C5 3 N3 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S8 C25 CONECT S8 2 C4 C7 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 3 C10 C13 C17 CONECT O12 1 C10 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT N18 3 C15 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C24 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 N18 C22 H231 H232 CONECT C24 4 N21 H241 H242 H243 CONECT C25 3 C7 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 C30 H28 CONECT C29 3 C28 C31 C35 CONECT C30 4 C28 C36 H301 H302 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 H35 CONECT C36 4 C30 H361 H362 H363 CONECT H9 1 N9 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 400 66 HETSYN 400 PHA-828300 HETNAM 400 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N HETNAM 2 400 -[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBO HETNAM 3 400 XAMIDE FORMUL 400 C27 H30 N6 O2 S1 RESIDUE 401 51 CONECT O22 2 C1 HO22 CONECT O23 1 C1 CONECT C1 3 O22 O23 C2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O30 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O30 2 C9 C21 CONECT C21 4 O30 H21 H21A H21B CONECT C12 4 C8 N24 H12 H12A CONECT N24 3 C12 C13 HN24 CONECT C13 3 N24 O25 C14 CONECT O25 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 F26 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 F27 F28 F29 CONECT F26 1 C15 CONECT F27 1 C20 CONECT F28 1 C20 CONECT F29 1 C20 CONECT HO22 1 O22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN24 1 N24 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET 401 51 HETSYN 401 (S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methy HETSYN 2 401 l]-4-methoxybenzyl} butyric acid HETNAM 401 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbon HETNAM 2 401 yl}amino)methyl]-4-methoxybenzyl}butanoic acid FORMUL 401 C21 H21 F4 N1 O4 RESIDUE 403 53 CONECT C1 4 C2 C3 O21 H1 CONECT C2 3 C1 N4 O10 CONECT C3 4 C1 C6 O22 H3 CONECT N4 3 C2 C11 C12 CONECT N5 3 C13 C14 C151 CONECT C6 3 C3 O17 N20 CONECT S8 2 C9 C15 CONECT C9 3 S8 C18 C23 CONECT O10 1 C2 CONECT C11 4 N4 C14 H11 H11A CONECT C12 4 N4 C13 H12 H12A CONECT C13 4 N5 C12 H13 H13A CONECT C14 4 N5 C11 H14 H14A CONECT C15 3 S8 C19 H15 CONECT O17 1 C6 CONECT C18 3 C9 C19 H18 CONECT C19 3 C15 C18 H19 CONECT N20 3 C6 C25 HN20 CONECT O21 2 C1 HO21 CONECT O22 2 C3 HO22 CONECT C23 4 C9 C25 H23 H23A CONECT C25 4 N20 C23 H25 H25A CONECT H1 1 C1 CONECT H3 1 C3 CONECT C151 3 N5 C181 C191 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT C16 3 C17 C20 H21 CONECT C17 3 C16 C181 H22 CONECT C181 3C151 C17 H231 CONECT C191 3C151 C20 CL1 CONECT C20 3 C16 C191 H24 CONECT CL1 1C191 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H231 1C181 CONECT H24 1 C20 END HET 403 53 HETNAM 403 (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydr HETNAM 2 403 oxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide FORMUL 403 C20 H24 Cl1 N3 O4 S1 RESIDUE 404 52 CONECT C1 3 C2 N6 N13 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 N4 C9 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N21 CONECT N6 2 C1 C5 CONECT N7 3 C2 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C3 N8 C10 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C10 H12 H12A H12B CONECT N13 3 C1 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C5 C22 HN21 CONECT C22 4 N21 C23 C25 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C22 O26 H25 H25A CONECT O26 2 C25 HO26 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HO26 1 O26 CONECT HN7 1 N7 END HET 404 52 HETNAM 404 (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4, HETNAM 2 404 3-d]pyrimidin-5-yl]amino}butan-1-ol FORMUL 404 C19 H26 N6 O1 RESIDUE 406 73 CONECT C1 3 C2 C6 C41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT C11 4 C4 N12 H111 H112 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N17 H15 CONECT C16 4 N12 C15 H161 H162 CONECT N17 3 C15 C18 C19 CONECT C18 4 N17 H181 H182 H183 CONECT C19 4 N17 H191 H192 H193 CONECT N20 2 C21 C25 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 N20 C24 H25 CONECT C26 3 C24 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 N32 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N32 3 C28 C38 H32 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 N40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 3 N32 C33 C37 CONECT C39 4 C37 H391 H392 H393 CONECT N40 3 C34 C41 H40 CONECT C41 3 C1 N40 O42 CONECT O42 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H32 1 N32 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H40 1 N40 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 END HET 406 73 HETSYN 406 INNO-406 HETNAM 406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[( HETNAM 2 406 3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUO HETNAM 3 406 ROMETHYL)BENZAMIDE FORMUL 406 C30 H31 F3 N8 O1 RESIDUE 409 47 CONECT O8 1 C4 CONECT C4 3 O8 C3 N5 CONECT C3 4 C4 C2 N7 H1 CONECT C2 4 C3 C1 O6 H2 CONECT C1 4 C2 H3 H4 H5 CONECT O6 2 C2 H6 CONECT N7 3 C3 H7 H8 CONECT N5 3 C4 S9 H10 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H17 CONECT C27 3 C21 N28 N26 CONECT N28 3 C27 H18 H19 CONECT N26 2 C27 C25 CONECT C25 3 N26 N24 H20 CONECT N24 2 C22 C25 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 N7 CONECT H10 1 N5 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 N28 CONECT H19 1 N28 CONECT H20 1 C25 END HET 409 47 HETNAM 409 N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threon HETNAM 2 409 inamide FORMUL 409 C18 H19 N5 O4 S1 RESIDUE 40A 39 CONECT C' 3 O1' C5' OXT CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C8' CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N9 C7' H18' H28' CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H18' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40A 39 HETNAM 40A N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl HETNAM 2 40A ]glycine FORMUL 40A C12 H17 N7 O3 RESIDUE 40C 37 CONECT C' 3 O1' C5' OXT CONECT N1 3 C2 C6 C8' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N1 C7' H18' H28' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H18' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40C 37 HETNAM 40C N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-a HETNAM 2 40C minopropyl]glycine FORMUL 40C C11 H17 N5 O4 RESIDUE 40G 40 CONECT C' 3 O1' C5' OXT CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C8' CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N9 C7' H18' H28' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H18' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40G 40 HETNAM 40G N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[ HETNAM 2 40G (2S)-2-aminopropyl]glycine FORMUL 40G C12 H17 N7 O4 RESIDUE 40T 39 CONECT C' 3 O1' C5' OXT CONECT N1 3 C2 C6 C8' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N1 C7' HXT' H28' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HXT' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40T 39 HETNAM 40T N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihyd HETNAM 2 40T ropyrimidin-1(2H)-yl)acetyl]glycine FORMUL 40T C12 H18 N4 O5 RESIDUE 410 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C8 C21 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 C15 S1 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O4 CONECT C17 3 C16 S1 C18 CONECT S1 2 C14 C17 CONECT C18 3 C17 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT O4 2 C16 C19 CONECT C19 4 O4 C20 H19 H19A CONECT C20 3 C19 O5 O6 CONECT O5 1 C20 CONECT O6 2 C20 HO6 CONECT BR1 1 C15 CONECT C21 4 N1 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO6 1 O6 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 410 59 HETNAM 410 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbo HETNAM 2 410 nyl)amino]phenyl}thiophene-2-carboxylic acid FORMUL 410 C26 H24 Br1 N1 O6 S1 RESIDUE 411 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N1 C14 CONECT N1 3 C7 C10 C11 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 C11 O1 N2 CONECT O1 1 C12 CONECT N2 3 C12 C13 HN2 CONECT C13 3 N2 N3 N4 CONECT N3 2 C13 HN3 CONECT N4 3 C13 HN4 HN4A CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N5 3 C17 C20 HN5 CONECT C20 3 N5 O2 C21 CONECT O2 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 BR CONECT C26 3 C21 C25 H26 CONECT BR 1 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET 411 56 HETNAM 411 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-pheny HETNAM 2 411 l-pyrrol-2-yl]phenyl]benzamide FORMUL 411 C26 H22 Br1 N5 O2 RESIDUE 412 37 CONECT C01 3 C02 C06 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 C08 H071 H072 CONECT C08 4 C07 N16 H081 H082 CONECT B 3 C04 O10 O13 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 B C12 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT N16 3 C08 C17 H16 CONECT C17 3 N16 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 412 37 HETNAM 412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE HETNAM 2 412 NETHYL)GUANIDINE FORMUL 412 C12 H18 B1 N3 O3 RESIDUE 413 70 CONECT O31 1 C31 CONECT C31 3 O31 N4 C8 CONECT N4 3 C31 C23 H4 CONECT C23 4 N4 C24 C30 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C23 O30 O40 CONECT O30 1 C30 CONECT O40 2 C30 H40 CONECT C8 4 C31 N3 C9 H8 CONECT N3 3 C8 C5 H3 CONECT C5 3 N3 C4 C6 CONECT C4 3 C5 C3 HA CONECT C3 3 C4 C2 HB CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 N2 N1 CONECT N2 2 C1 HN2 CONECT N1 3 C1 H1N1 H1N2 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 O3 C12 CONECT O3 2 C13 C15 CONECT C15 4 O3 H151 H152 H153 CONECT C12 3 C13 C11 O4 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O4 2 C12 C16 CONECT C16 4 O4 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H4 1 N4 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H40 1 O40 CONECT H8 1 C8 CONECT H3 1 N3 CONECT HA 1 C4 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET 413 70 HETNAM 413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIM HETNAM 2 413 IDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID FORMUL 413 C31 H30 N4 O5 RESIDUE 414 67 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C36 H41 CONECT C36 3 C37 C41 C33 CONECT C33 4 C36 O32 H331 H332 CONECT O32 2 C33 C30 CONECT C30 3 O32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C25 HN29 CONECT C25 4 N29 C50 P24 H25 CONECT C50 4 C25 C51 C55 H50 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C50 C54 H551 H552 CONECT P24 4 C25 O34 O35 O23 CONECT O34 2 P24 HO34 CONECT O35 1 P24 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 2 C2 HO14 CONECT O13 1 C2 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN29 1 N29 CONECT H25 1 C25 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 xxCONECT HO34 1 O34 CONECT H1 1 C1 CONECT HO14 1 O14 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 414 67 HETNAM 414 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY HETNAM 2 414 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO HETNAM 3 414 SPHANONAN-9-OIC ACID 6-OXIDE FORMUL 414 C24 H31 N4 O7 P1 RESIDUE 415 46 CONECT CAA 4 OAS H1 H2 H3 CONECT OAS 2 CAA CAX CONECT CAX 3 OAS CAK CAJ CONECT CAK 3 CAX CAV H4 CONECT CAJ 3 CAX CAU H5 CONECT CAU 3 CAJ CLC CAI CONECT CLC 1 CAU CONECT CAI 3 CAU CAV H6 CONECT CAV 3 CAK CAI CAO CONECT CAO 4 CAV NAP H7 H8 CONECT NAP 3 CAO CAM H9 CONECT CAM 4 NAP CAL H11 H12 CONECT CAL 4 CAM CAN H13 H14 CONECT CAN 4 CAL NAQ H15 H16 CONECT NAQ 3 CAN CAT H17 CONECT CAT 3 NAQ OAB NAR CONECT OAB 1 CAT CONECT NAR 3 CAT CAW H18 CONECT CAW 3 NAR CAG CAH CONECT CAG 3 CAW CAE H19 CONECT CAE 3 CAG CAD H20 CONECT CAD 3 CAE CAF H21 CONECT CAF 3 CAD CAH H22 CONECT CAH 3 CAW CAF H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAJ CONECT H6 1 CAI CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 NAP CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 NAQ CONECT H18 1 NAR CONECT H19 1 CAG CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAF CONECT H23 1 CAH END HET 415 46 HETNAM 415 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylu HETNAM 2 415 rea FORMUL 415 C18 H22 Cl1 N3 O2 RESIDUE 416 36 CONECT C1 3 C3 C4 H1 CONECT F1 1 C15 CONECT O1 2 C6 C14 CONECT CL1 1 C4 CONECT C2 3 C5 C6 H2 CONECT F2 1 C15 CONECT O2 1 C13 CONECT C3 3 C1 C6 C7 CONECT F3 1 C15 CONECT O3 2 C13 H141 CONECT C4 3 C1 CL1 C5 CONECT C5 3 C2 C4 C8 CONECT C6 3 O1 C2 C3 CONECT C7 3 C3 C12 H7 CONECT C8 4 C5 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C12 3 C7 C13 C14 CONECT C13 3 O2 O3 C12 CONECT C14 4 O1 C12 C15 H14 CONECT C15 4 F1 F2 F3 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H141 1 O3 END HET 416 36 HETNAM 416 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chrom HETNAM 2 416 ene-3-carboxylic acid FORMUL 416 C15 H14 Cl1 F3 O3 RESIDUE 417 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F37 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F36 CONECT C6 3 C1 C5 F43 CONECT C9 4 C3 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 N21 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 N38 H14 CONECT N21 3 C12 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 C33 CONECT C25 3 N24 C26 N35 CONECT C26 4 N21 C25 H261 H262 CONECT C33 3 N24 N34 C39 CONECT N34 2 C33 N35 CONECT N35 2 C25 N34 CONECT F36 1 C5 CONECT F37 1 C2 CONECT N38 3 C14 H381 H382 CONECT C39 4 C33 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT F43 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H381 1 N38 CONECT H382 1 N38 END HET 417 48 HETNAM 417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI HETNAM 2 417 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL) HETNAM 3 417 CYCLOHEXANAMINE FORMUL 417 C18 H19 F6 N5 RESIDUE 418 84 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C2 C26 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 O23 CONECT O4 1 C10 CONECT O23 2 C10 C40 CONECT C40 4 O23 C41 H401 H402 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 H421 H422 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 O1 H141 H142 CONECT O1 2 C14 C32 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 O13 C37 CONECT O13 2 C36 H13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 END HET 418 84 HETSYN 418 COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)- HETSYN 2 418 2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY HETSYN 3 418 -(6-HYDROXY-BENZOIC ACID METHYL ESTER) HETNAM 418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHEN HETNAM 2 418 YL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYD HETNAM 3 418 ROXY-BENZOIC ACID METHYL ESTER FORMUL 418 C34 H35 N3 O12 RESIDUE 419 80 CONECT O6 1 C5 CONECT C5 3 O6 C3 N7 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT C4 4 C3 H4 H4A H4B CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C13 H8 CONECT C9 4 C8 C10 C11 C12 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 C9 H12 H12A H12B CONECT C13 3 C8 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 C19 CONECT C16 4 N15 C17 C22 H16 CONECT C19 4 N15 C18 H19 H19A CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C16 C18 C20 H17 CONECT C20 4 C17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C16 C21 N25 H22 CONECT N25 3 C22 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 C29 C35 H28 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C28 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 419 80 HETNAM 419 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o HETNAM 2 419 ctahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide FORMUL 419 C31 H42 N4 O3 RESIDUE 41A 36 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 C08 CONECT C03 4 C02 H03 H03A H03B CONECT C04 4 C02 C05 H04 H04A CONECT C05 3 C04 C06 N18 CONECT C06 3 C05 C07 S10 CONECT C07 3 C06 C08 O09 CONECT C08 4 C02 C07 H08 H08A CONECT O09 1 C07 CONECT S10 2 C06 C11 CONECT C11 3 S10 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 N12 C16 H17 H17A CONECT N18 2 C05 C11 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 41A 36 HETNAM 41A 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothia HETNAM 2 41A zol-7(4H)-one FORMUL 41A C13 H18 N2 O2 S1 RESIDUE 41G 39 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CG 3 C2' CD1 CD2 CONECT OH 2 CZ HH CONECT CN 3 ON2 ON CE2 CONECT ON2 2 CN HN2 CONECT CZ 3 OH CE1 CE2 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 3 CG C1' O2' CONECT O2' 1 C2' CONECT CD1 3 CG CE1 HD1 CONECT ON 1 CN CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CN CZ CD2 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT H1 1 N1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H8 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HN2 1 ON2 CONECT HE1 1 CE1 CONECT HH 1 OH END HET 41G 39 HETNAM 41G 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium- HETNAM 2 41G 9-yl)ethanoyl]-2-oxidanyl-benzoic acid FORMUL 41G C15 H14 N5 O5 1+ RESIDUE 41L 32 CONECT C1 3 C2 C7 C11 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 N4 O6 CONECT N4 3 C3 N5 HN4 CONECT N5 3 N4 C12 C15 CONECT O6 1 C3 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C1 C10 H11 CONECT C12 3 N5 C13 C16 CONECT C13 3 C12 N14 C19 CONECT N14 2 C13 C15 CONECT C15 3 N5 N14 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 41L 32 HETNAM 41L N-(1H-benzimidazol-1-yl)-2-phenylacetamide FORMUL 41L C15 H13 N3 O1 RESIDUE 420 44 CONECT C1 4 C2 I H11C H12C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 H51C H52C CONECT C6 4 C5 N7 H61C H62C CONECT N7 3 C6 S8 H7 CONECT S8 4 N7 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N21 CONECT N21 3 C20 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 H231 H232 H233 CONECT I 1 C1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 N4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 420 44 HETNAM 420 N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO HETNAM 2 420 )ETHYL]-2-IODOACETAMIDE FORMUL 420 C16 H20 I1 N3 O3 S1 RESIDUE 421 47 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C25 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 H121 H122 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O24 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 C21 H24 CONECT C25 3 C9 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 O24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 421 47 HETSYN 421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBEN HETSYN 2 421 ZOYL)AMINO]-2-NAPHTHOATE HETNAM 421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAP HETNAM 2 421 HTHALENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL 421 C21 H19 N3 O4 RESIDUE 422 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 N13 C14 CONECT N13 3 C4 C12 HN13 CONECT C14 3 C12 C15 N18 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 C22 CONECT N17 3 C16 N18 HN17 CONECT N18 2 C14 N17 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C16 C21 H22 CONECT C23 2 C21 N1 CONECT C7 4 C1 N2 H71 H72 CONECT N2 3 C7 C8 C9 CONECT C8 4 N2 C13 H81 H82 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 C17 H101 H102 CONECT C13 4 C8 C17 H131 H132 CONECT C17 4 C10 C13 C18 H17 CONECT C18 4 C17 N3 H181 H182 CONECT N3 3 C18 HN31 HN32 CONECT N1 1 C23 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 422 53 HETNAM 422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2 HETNAM 2 422 -YL)-1H-INDAZOLE-6-CARBONITRILE FORMUL 422 C23 H24 N6 RESIDUE 424 60 CONECT S1 4 C4 C7 O18 O19 CONECT N2 3 C5 C6 C8 CONECT CL2 1 C23 CONECT C3 4 C5 C11 C12 C17 CONECT CL3 1 C27 CONECT C4 4 S1 C8 C9 H4 CONECT C5 3 N2 C3 O22 CONECT C6 4 N2 C9 C10 H6 CONECT C7 3 S1 C23 C29 CONECT C8 4 N2 C4 H8 H8A CONECT C9 4 C4 C6 H9 H9A CONECT C10 3 C6 N14 O24 CONECT C11 4 C3 C12 H11 H11A CONECT C12 4 C3 C11 H12 H12A CONECT C13 4 N14 C15 C20 C21 CONECT N14 3 C10 C13 HN14 CONECT C15 3 C13 N16 H15 CONECT N16 2 C15 HN16 CONECT C17 3 C3 C25 C26 CONECT O18 1 S1 CONECT O19 1 S1 CONECT C20 4 C13 C21 H20 H20A CONECT C21 4 C13 C20 H21 H21A CONECT O22 1 C5 CONECT C23 3 CL2 C7 C33 CONECT O24 1 C10 CONECT C25 3 C17 C30 H25 CONECT C26 3 C17 C31 H26 CONECT C27 3 CL3 C30 C31 CONECT C29 3 C7 C34 H29 CONECT C30 3 C25 C27 H30 CONECT C31 3 C26 C27 H31 CONECT C33 3 C23 C35 H33 CONECT C34 3 C29 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 424 60 HETNAM 424 (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2- HETNAM 2 424 chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyr HETNAM 3 424 rolidine-2-carboxamide FORMUL 424 C25 H25 Cl2 N3 O4 S1 RESIDUE 426 51 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 H191 H192 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C1 H13 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O23 N21 CONECT O23 1 C20 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C28 C24 CONECT C28 3 C22 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O33 C24 CONECT O33 2 C25 C34 CONECT C34 4 O33 C38 C35 H34 CONECT C38 4 C34 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C34 C36 H351 H352 CONECT C24 3 C22 C25 H24 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H21 1 N21 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H24 1 C24 END HET 426 51 HETSYN 426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECAR HETSYN 2 426 BOXAMIDINE HETNAM 426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL] HETNAM 2 426 -2-NAPHTHAMIDE FORMUL 426 C23 H23 N3 O2 RESIDUE 427 31 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C01 C08 H07 CONECT C08 3 N07 N16 N17 CONECT B 3 C04 O10 O13 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 B C12 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT N16 2 C08 H16 CONECT N17 3 C08 H171 H172 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 N07 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H171 1 N17 CONECT H172 1 N17 END HET 427 31 HETNAM 427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE HETNAM 2 427 NYL)GUANIDINE FORMUL 427 C10 H14 B1 N3 O3 RESIDUE 428 24 CONECT CAA 3 NAB NAC CAD CONECT NAB 3 CAA CAE NAF CONECT NAC 2 CAA CAG CONECT CAD 3 CAA CAH HAD CONECT CAE 3 NAB CAG HAE CONECT NAF 2 NAB CAI CONECT CAG 3 NAC CAE CAJ CONECT CAH 3 CAD CAI HAH CONECT CAI 3 NAF CAH OAK CONECT CAJ 4 CAG CAL CAM HAJ CONECT OAK 2 CAI HOAK CONECT CAL 4 CAJ H1AL H2AL H3AL CONECT CAM 4 CAJ H1AM H2AM H3AM CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HOAK 1 OAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT H3AL 1 CAL CONECT H1AM 1 CAM CONECT H2AM 1 CAM CONECT H3AM 1 CAM END HET 428 24 HETNAM 428 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol FORMUL 428 C9 H11 N3 O1 RESIDUE 429 67 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 O5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT O5 2 C2 C8 CONECT C9 4 N1 C11 C7 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 C15 O1 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C8 4 O5 C24 H81 H82 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT C24 3 C8 O6 O7 CONECT O6 2 C24 HO6 CONECT O7 1 C24 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT O13 2 C36 H13 CONECT O2 2 C1 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H13 1 O13 CONECT HO2 1 O2 END HET 429 67 HETSYN 429 COMPOUND 20 HETNAM 429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENY HETNAM 2 429 L)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHY HETNAM 3 429 L ESTER FORMUL 429 C25 H30 N2 O10 RESIDUE 42B 17 CONECT N1 3 C6 H1N1 H1N2 CONECT C3 3 O3 C4 O31 CONECT O3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT O31 2 C3 HO' CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HO' 1 O31 END HET 42B 17 HETNAM 42B 4-AMINO-2-HYDROXYBUTANOIC ACID FORMUL 42B C4 H9 N1 O3 RESIDUE 42C 21 CONECT C1 3 C2 N10 N6 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 N4 N9 CONECT C5 3 N6 N4 H5 CONECT C8 3 N9 N7 H8 CONECT C11 4 N10 H11 H11A H11B CONECT C12 4 N10 H12 H12A H12B CONECT N10 3 C1 C11 C12 CONECT N6 2 C1 C5 CONECT N4 2 C3 C5 CONECT N9 2 C3 C8 CONECT N7 3 C2 C8 HN7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN7 1 N7 END HET 42C 21 HETNAM 42C N,N-dimethyl-7H-purin-6-amine FORMUL 42C C7 H9 N5 RESIDUE 42D 41 CONECT O3 2 C1 H3 CONECT C1 3 O3 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT O8 2 C8 HC CONECT O7 2 C7 HB CONECT C5 4 C4 C6 N5 H5 CONECT N5 3 C5 C10 HD CONECT C10 3 N5 O10 O11 CONECT O10 1 C10 CONECT O11 2 C10 C22 CONECT C22 4 O11 H221 H222 H223 CONECT H3 1 O3 CONECT H2 1 O2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HB 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HC 1 O8 CONECT H9 1 O9 CONECT HD 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 42D 41 HETNAM 42D 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha- HETNAM 2 42D D-galacto-non-2-ulopyranosonic acid FORMUL 42D C11 H19 N1 O10 RESIDUE 42K 36 CONECT N1 3 CAS CAV HN1 CONECT N2 3 N3 CAU HN2 CONECT N3 2 N2 N4 CONECT N4 2 N3 CAW CONECT N5 2 N6 CAT CONECT N6 3 N5 CAQ HN6 CONECT N7 3 SAY HN7 HN7A CONECT OAB 1 CAS CONECT OAC 1 SAY CONECT OAD 1 SAY CONECT CAE 3 CAG CAQ HAE CONECT CAF 3 CAH CAQ HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAJ CAU HAI CONECT CAJ 3 CAI CAV HAJ CONECT CAQ 3 N6 CAE CAF CONECT CAR 3 CAG CAH SAY CONECT CAS 3 N1 OAB CAT CONECT CAT 3 N5 CAS CAX CONECT CAU 3 N2 CAI CAW CONECT CAV 3 N1 CAJ CAX CONECT CAW 3 N4 CAU CAX CONECT CAX 3 CAT CAV CAW CONECT SAY 4 N7 OAC OAD CAR CONECT HN1 1 N1 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HN2 1 N2 END HET 42K 36 HETNAM 42K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl) HETNAM 2 42K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i HETNAM 3 42K ndol-7-one FORMUL 42K C14 H11 N7 O3 S1 RESIDUE 42M 37 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAS CONECT CAK 3 CAR CAP HAK CONECT CAP 3 CAK CAM CAG CONECT CAM 4 CAP OAD HAM1 HAM2 CONECT OAD 2 CAM HAD CONECT CAG 3 CAP CAI HAG CONECT CAI 3 CAG CAS HAI CONECT CAS 3 CAR CAI OAO CONECT OAO 2 CAS CAT CONECT CAT 3 OAO CAJ CAU CONECT CAJ 3 CAT CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAH NAV CAL CONECT NAV 3 CAQ OAE OAB CONECT OAE 2 NAV HAE CONECT OAB 1 NAV CONECT CAL 3 CAQ CAU HAL CONECT CAU 3 CAT CAL NAW CONECT NAW 3 CAU OAF OAC CONECT OAF 2 NAW HAF CONECT OAC 1 NAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 CAG CONECT HAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAF 1 OAF CONECT HAE 1 OAE END HET 42M 37 HETNAM 42M {4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl HETNAM 2 42M }bis[hydroxy(oxo)ammonium] FORMUL 42M C14 H14 N2 O7 2+ RESIDUE 42Q 47 CONECT C1 3 N2 C6 C10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 O17 CONECT C6 3 C1 C5 N8 CONECT N8 3 C6 C9 C11 CONECT C9 3 N8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 4 N8 H11 H11A H11B CONECT O17 2 C5 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 F34 CONECT C23 3 C18 C22 H23 CONECT N27 3 C21 C28 HN27 CONECT C28 3 N27 N29 O31 CONECT N29 3 C28 C30 HN29 CONECT C30 3 N29 C35 C39 CONECT O31 1 C28 CONECT F34 1 C22 CONECT C35 3 C30 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C44 CONECT C39 3 C30 C38 H39 CONECT C44 4 C38 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN29 1 N29 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 END HET 42Q 47 HETNAM 42Q 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-y HETNAM 2 42Q l)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL 42Q C21 H15 F4 N5 O2 RESIDUE 42Z 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N13 CONECT CL3 1 C6 CONECT C4 3 C3 C5 H4 CONECT CL4 1 C5 CONECT C5 3 C4 CL4 C6 CONECT C6 3 C1 CL3 C5 CONECT N13 3 C3 C14 HN13 CONECT C14 3 N13 N15 C24 CONECT N15 2 C2 C14 CONECT C24 3 C14 N26 O34 CONECT N26 3 C24 C43 HN26 CONECT C28 3 O30 O32 C43 CONECT O30 2 C28 HO30 CONECT O32 1 C28 CONECT O34 1 C24 CONECT C43 4 N26 C28 H43 H43A CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN26 1 N26 CONECT HO30 1 O30 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN13 1 N13 END HET 42Z 25 HETNAM 42Z N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine FORMUL 42Z C10 H7 Cl2 N3 O3 RESIDUE 430 46 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C21 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C17 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 S16 CONECT N07 3 C06 C08 C15 CONECT C08 3 N07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N07 C10 C14 CONECT S16 2 C06 C17 CONECT C17 3 C04 S16 C18 CONECT C18 3 C17 N19 O20 CONECT N19 3 C18 H191 H192 CONECT O20 1 C18 CONECT C21 3 C02 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 430 46 HETNAM 430 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl) HETNAM 2 430 phenyl]ethoxy}thiophene-2-carboxamide FORMUL 430 C21 H16 F3 N3 O2 S1 RESIDUE 431 30 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAN CAF CONECT CAN 3 CAE CAQ H2 CONECT CAQ 3 CAN CAR H3 CONECT CAR 3 CAQ CAO H4 CONECT CAO 3 CAR CAF H5 CONECT CAF 3 CAE CAO OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAK H6 CONECT CAK 3 CAI CAM H7 CONECT CAM 3 CAK CAP CAL CONECT CAP 4 CAM H8 H9 H10 CONECT CAL 3 CAM CAJ H11 CONECT CAJ 3 CAG CAL H12 CONECT H1 1 CAB CONECT H2 1 CAN CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAO CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAL CONECT H12 1 CAJ END HET 431 30 HETSYN 431 4'-methylflavone HETNAM 431 2-(4-methylphenyl)-4H-chromen-4-one FORMUL 431 C16 H12 O2 RESIDUE 433 66 CONECT C1A 3 O1C O1B C1D CONECT O1C 1 C1A CONECT O1B 2 C1A HOB1 CONECT C1D 4 C1A C1X C1Y O1E CONECT C1X 4 C1D H1X1 H1X2 H1X3 CONECT C1Y 4 C1D H1Y1 H1Y2 H1Y3 CONECT O1E 2 C1D C1F CONECT C1F 3 O1E C1G C1H CONECT C1G 3 C1F C1I H1G1 CONECT C1I 3 C1G C1K H1I1 CONECT C1K 3 C1I C1J C1L CONECT C1J 3 C1K C1H H1J1 CONECT C1H 3 C1F C1J H1H1 CONECT C1L 4 C1K C1M H1L1 H1L2 CONECT C1M 4 C1L C1N H1M1 H1M2 CONECT C1N 4 C1M N2B H1N1 H1N2 CONECT N2B 3 C1N C2C C2A CONECT C2C 4 N2B C2D H2C1 H2C2 CONECT C2A 3 N2B O2A N3A CONECT O2A 1 C2A CONECT N3A 3 C2A C3B HN31 CONECT C3B 3 N3A C3C C3D CONECT C3C 3 C3B C3E H3C1 CONECT C3E 3 C3C C3G H3E1 CONECT C3G 3 C3E C3F H3G1 CONECT C3F 3 C3G CL3F C3D CONECT CL3F 1 C3F CONECT C3D 3 C3B C3F CL3D CONECT CL3D 1 C3D CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 3 C2D C2F C2G CONECT C2F 3 C2E CL2F C2H CONECT CL2F 1 C2F CONECT C2H 3 C2F C2J H2H1 CONECT C2J 3 C2H C2I H2J1 CONECT C2I 3 C2J C2G H2I1 CONECT C2G 3 C2E C2I F2G CONECT F2G 1 C2G CONECT HOB1 1 O1B CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H1X3 1 C1X CONECT H1Y1 1 C1Y CONECT H1Y2 1 C1Y CONECT H1Y3 1 C1Y CONECT H1G1 1 C1G CONECT H1I1 1 C1I CONECT H1J1 1 C1J CONECT H1H1 1 C1H CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT HN31 1 N3A CONECT H3C1 1 C3C CONECT H3E1 1 C3E CONECT H3G1 1 C3G CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2H1 1 C2H CONECT H2J1 1 C2J CONECT H2I1 1 C2I END HET 433 66 HETSYN 433 GW2433 HETNAM 433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3- HETNAM 2 433 DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROP HETNAM 3 433 IONIC ACID FORMUL 433 C28 H28 Cl3 F1 N2 O4 RESIDUE 434 60 CONECT C1 4 C2 O4 C8 H1 CONECT C2 3 C1 C49 C57 CONECT O4 2 C1 C5 CONECT C5 4 O4 C6 C10 C13 CONECT C6 4 C5 C8 C24 H6 CONECT C8 4 C1 C6 C28 H8 CONECT C10 3 C5 C11 O12 CONECT C11 3 C10 C15 C23 CONECT O12 1 C10 CONECT C13 3 C5 O14 C23 CONECT O14 1 C13 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C19 C3 CONECT C19 3 C17 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C11 C13 C21 CONECT C24 3 C6 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H26 CONECT C28 3 C8 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 H30 CONECT C31 3 N30 C33 C41 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C35 C38 C39 CONECT C38 3 C37 N43 C47 CONECT C39 3 C37 C41 H39 CONECT C41 3 C31 C39 H41 CONECT N43 2 C38 N44 CONECT N44 2 N43 S46 CONECT S46 2 N44 C47 CONECT C47 3 C38 S46 H47 CONECT C49 3 C2 C51 H49 CONECT C51 3 C49 C53 CL1 CONECT C53 3 C51 C55 CL2 CONECT C55 3 C53 C57 H55 CONECT C57 3 C2 C55 H57 CONECT C3 4 C17 H31 H32 H33A CONECT CL1 1 C51 CONECT CL2 1 C53 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 END HET 434 60 HETSYN 434 BILH 434 HETNAM 434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AM HETNAM 2 434 INO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN- HETNAM 3 434 2,2'-5-METHYL-INDAN-1,3-DIONE] FORMUL 434 C29 H19 Cl2 N3 O6 S1 RESIDUE 437 57 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 C31 CONECT C5 3 C4 C6 C28 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H261 CONECT C11 3 N10 C12 N19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N18 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT N18 2 C13 N19 CONECT N19 3 C11 N18 C20 CONECT C20 3 N19 C21 C22 CONECT C21 3 C20 C26 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 O27 H25 H25A CONECT C26 3 C21 C24 H26 CONECT O27 2 C25 HO27 CONECT C28 3 C5 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C4 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H261 1 N10 END HET 437 57 HETNAM 437 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol- HETNAM 2 437 5-yl}-3-naphthalen-1-ylurea FORMUL 437 C25 H26 N4 O2 RESIDUE 438 79 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C7 H2 H2A CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C3 C7 H8 CONECT C9 3 C3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C11 C17 CONECT N16 2 C17 C21 CONECT C17 3 O15 N16 C18 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 N23 CONECT C20 3 C19 C21 F24 CONECT C21 3 N16 C20 O25 CONECT F22 1 C18 CONECT N23 3 C19 C38 C41 CONECT F24 1 C20 CONECT O25 2 C21 C26 CONECT C26 3 O25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 C30 CONECT N29 3 C28 C36 C37 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 C32 O34 O35 CONECT O34 2 C33 H35 CONECT O35 1 C33 CONECT C36 4 N29 H36 H36A H36B CONECT C37 4 N29 H37 H37A H37B CONECT C38 4 N23 C39 H38 H38A CONECT C39 4 C38 C40 N42 H39 CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 N23 C40 H41 H41A CONECT N42 3 C39 C43 C44 CONECT C43 4 N42 H43 H43A H43B CONECT C44 4 N42 H44 H44A H44B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H35 1 O34 END HET 438 79 HETNAM 438 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(d HETNAM 2 438 imethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl) HETNAM 3 438 oxy]-4-(dimethylamino)benzoic acid FORMUL 438 C33 H35 F2 N5 O4 RESIDUE 439 59 CONECT O3 1 C25 CONECT C25 3 O3 N2 C14 CONECT N2 3 C25 C8 C12 CONECT C8 3 N2 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 C3 CONECT C6 3 C7 C11 C5 CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C11 C4 N1 H3 CONECT N1 3 C3 C2 C1 CONECT C2 4 N1 H21C H22C H23C CONECT C1 4 N1 H11C H12C H13C CONECT C14 4 C25 C13 N3 H14 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N2 C13 H121 H122 CONECT N3 3 C14 S1 HA CONECT S1 4 N3 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C24 C16 CONECT C24 3 C15 C23 H24 CONECT C23 3 C24 C18 C22 CONECT C18 3 C23 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 CL1 C19 CONECT CL1 1 C20 CONECT C19 3 C18 C20 H19 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HA 1 N3 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET 439 59 HETNAM 439 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO- HETNAM 2 439 1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFO HETNAM 3 439 NAMIDE FORMUL 439 C25 H26 Cl1 N3 O3 S1 RESIDUE 43A 41 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 C9 CONECT C9 4 O8 H91 H92 H93 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C12 C17 H16 CONECT C17 3 N16 C18 O19 CONECT C18 3 C13 C17 C20 CONECT O19 1 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 N22 C25 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 H25 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 43A 41 HETNAM 43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMET HETNAM 2 43A HYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL 43A C20 H16 N2 O3 RESIDUE 43B 78 CONECT C8 4 C9 C4 HD1 HD2 CONECT C9 4 C8 C10 HE1 HE2 CONECT C10 3 C9 S11 N14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C18 CONECT C13 3 C12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 HF CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 HG CONECT C18 3 C12 C17 HH CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 HI1 CONECT C21 3 C20 C22 HJ1 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 HJ2 CONECT C24 3 C19 C23 HI2 CONECT C25 3 C22 N26 O29 CONECT N26 3 C25 S27 H26 CONECT S27 4 N26 C28 O30 O31 CONECT C28 3 S27 C32 C36 CONECT O29 1 C25 CONECT O30 1 S27 CONECT O31 1 S27 CONECT C32 3 C28 C33 HK CONECT C33 3 C32 C34 N37 CONECT C34 3 C33 C35 N40 CONECT C35 3 C34 C36 HL CONECT C36 3 C28 C35 HM CONECT N37 3 C33 O38 O39 CONECT O38 1 N37 CONECT O39 1 N37 CONECT N40 3 C34 C41 H40 CONECT C41 4 N40 C42 HN1 HN2 CONECT C42 4 C41 S43 HO1 HO2 CONECT S43 2 C42 C44 CONECT C44 3 S43 C45 C49 CONECT C45 3 C44 C46 HP1 CONECT C46 3 C45 C47 HQ1 CONECT C47 3 C46 C48 HR CONECT C48 3 C47 C49 HQ2 CONECT C49 3 C44 C48 HP2 CONECT C1 3 C2 C6 HA CONECT C2 3 C1 C3 HB1 CONECT C3 3 C2 C4 HC1 CONECT C4 3 C8 C3 C5 CONECT C5 3 C4 C6 HC2 CONECT C6 3 C1 C5 HB2 CONECT HD1 1 C8 CONECT HD2 1 C8 CONECT HE1 1 C9 CONECT HE2 1 C9 CONECT HF 1 C15 CONECT HG 1 C17 CONECT HH 1 C18 CONECT HI1 1 C20 CONECT HJ1 1 C21 CONECT HJ2 1 C23 CONECT HI2 1 C24 CONECT H26 1 N26 CONECT HK 1 C32 CONECT HL 1 C35 CONECT HM 1 C36 CONECT H40 1 N40 CONECT HN1 1 C41 CONECT HN2 1 C41 CONECT HO1 1 C42 CONECT HO2 1 C42 CONECT HP1 1 C45 CONECT HQ1 1 C46 CONECT HR 1 C47 CONECT HQ2 1 C48 CONECT HP2 1 C49 CONECT HA 1 C1 CONECT HB1 1 C2 CONECT HC1 1 C3 CONECT HC2 1 C5 CONECT HB2 1 C6 END HET 43B 78 HETNAM 43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]B HETNAM 2 43B ENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFON HETNAM 3 43B AMIDE FORMUL 43B C36 H30 N4 O5 S3 RESIDUE 43E 39 CONECT CAH 3 CAS CAU H1 CONECT CAS 3 CAH CLB CAG CONECT CLB 1 CAS CONECT CAG 3 CAS CAT H2 CONECT CAT 3 CAG CLC CAI CONECT CLC 1 CAT CONECT CAI 3 CAT CAU H3 CONECT CAU 3 CAH CAI CAM CONECT CAM 4 CAU NAN H4 H5 CONECT NAN 3 CAM CAK H6 CONECT CAK 4 NAN CAJ H8 H9 CONECT CAJ 4 CAK CAL H10 H11 CONECT CAL 4 CAJ NAO H12 H13 CONECT NAO 3 CAL CAR H14 CONECT CAR 3 NAO OAA NAP CONECT OAA 1 CAR CONECT NAP 3 CAR CAV H15 CONECT CAV 3 NAP CAE CAF CONECT CAE 3 CAV CAD H16 CONECT CAD 3 CAE SAQ H17 CONECT SAQ 2 CAD CAF CONECT CAF 3 CAV SAQ H18 CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 NAN CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAO CONECT H15 1 NAP CONECT H16 1 CAE CONECT H17 1 CAD CONECT H18 1 CAF END HET 43E 39 HETNAM 43E 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-yl HETNAM 2 43E urea FORMUL 43E C15 H17 Cl2 N3 O1 S1 RESIDUE 43F 30 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 CL1 H141 H142 CONECT CL1 1 C14 CONECT CL2 1 C11 CONECT CL3 1 C9 CONECT O18 2 C2 CAA CONECT CAA 4 O18 HAA1 HAA2 HAA3 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 43F 30 HETNAM 43F 2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZE HETNAM 2 43F NE FORMUL 43F C14 H11 Cl3 O2 RESIDUE 43M 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C7 C4 CONECT C7 4 C3 H71 H72 H73 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C2 CONECT O1 2 C5 HO1 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO1 1 O1 END HET 43M 16 HETNAM 43M 4-CHLORO-3-METHYLPHENOL FORMUL 43M C7 H7 Cl1 O1 RESIDUE 43P 34 CONECT OAQ 2 CAF HAQ CONECT CAF 3 OAQ CAJ CAC CONECT CAJ 3 CAF CAL HAJ CONECT CAL 3 CAJ OAR CAM CONECT OAR 2 CAL HAR CONECT CAM 3 CAL CAS CAG CONECT CAS 4 CAM CAT HAS1 HAS2 CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT CAG 3 CAM CAC HAG CONECT CAC 3 CAF CAG CAB CONECT CAB 3 CAC NAE CAA CONECT NAE 2 CAB NAI CONECT NAI 3 NAE CAK HAI CONECT CAK 3 NAI CAA HAK CONECT CAA 3 CAB CAK CAD CONECT CAD 3 CAA CAP NAH CONECT CAP 3 CAD NAN HAP CONECT NAN 3 CAP CAO HAN CONECT CAO 3 NAN NAH HAO CONECT NAH 2 CAD CAO CONECT HAQ 1 OAQ CONECT HAJ 1 CAJ CONECT HAR 1 OAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAG 1 CAG CONECT HAI 1 NAI CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAN 1 NAN CONECT HAO 1 CAO END HET 43P 34 HETNAM 43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1 HETNAM 2 43P H-PYRAZOLE FORMUL 43P C14 H14 N4 O2 RESIDUE 440 34 CONECT C 3 C1 C4 H' CONECT C1 3 C C9 H1 CONECT C2 3 C3 C9 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C C3 O CONECT O 2 C4 C5 CONECT C5 4 O C8 H51 H52 CONECT C6 4 C7 H61 H62 H63 CONECT C7 2 C6 C8 CONECT C8 2 C5 C7 CONECT C9 3 C1 C2 S CONECT O1 1 S CONECT O2 1 S CONECT S 4 C9 O1 O2 C10 CONECT C10 4 S C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 S1 H121 H122 CONECT S1 2 C12 H1A CONECT H' 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 S1 END HET 440 34 HETNAM 440 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol FORMUL 440 C13 H16 O3 S2 RESIDUE 442 54 CONECT O3 2 C8 HO3 CONECT C8 4 O3 O2 C7 H8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 BR2 C2 CONECT BR2 1 C3 CONECT C2 3 C3 C1 O4 CONECT C1 3 C6 C2 BR1 CONECT BR1 1 C1 CONECT O4 2 C2 C11 CONECT C11 3 O4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 O CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O 2 C14 HO CONECT C17 4 C13 O1 N28 H17 CONECT O1 2 C17 HO1 CONECT N28 3 C17 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO 1 O CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 442 54 HETSYN 442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY) HETSYN 2 442 -PHENYL]-ACETIC ACID HETNAM 442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)A HETNAM 2 442 MINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL FORMUL 442 C23 H23 Br2 N1 O5 RESIDUE 443 58 CONECT C4 4 C2 S5 H4 H4A CONECT C8 3 S5 C9 C18 CONECT C10 3 C9 C11 H10 CONECT C13 3 C15 C12 CL14 CONECT C15 3 C13 C16 H15 CONECT C17 3 C11 C16 C18 CONECT C22 4 N21 C23 H22 H22A CONECT C24 4 C23 C25 N27 H24 CONECT C26 4 N21 C25 H26 H26A CONECT C28 4 N27 C29 H28 H28A CONECT O1 2 C2 HO1 CONECT C2 4 C4 O1 C19 H2 CONECT S5 4 C4 C8 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C17 C12 CONECT C12 3 C13 C11 H12 CONECT CL14 1 C13 CONECT C16 3 C15 C17 H16 CONECT C18 3 C8 C17 H18 CONECT C19 3 C2 O20 N21 CONECT O20 1 C19 CONECT N21 3 C22 C26 C19 CONECT C23 4 C22 C24 H23 H23A CONECT C25 4 C24 C26 H25 H25A CONECT N27 3 C24 C28 C32 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 C32 HN31 CONECT C32 3 N27 N31 O33 CONECT O33 1 C32 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN31 1 N31 END HET 443 58 HETNAM 443 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydr HETNAM 2 443 oxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-o HETNAM 3 443 ne FORMUL 443 C22 H26 Cl1 N3 O5 S1 RESIDUE 444 43 CONECT O13 1 S12 CONECT S12 4 O13 O14 C01 N15 CONECT O14 1 S12 CONECT C01 3 S12 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N15 3 S12 C16 C23 CONECT C16 4 N15 C19 H161 H162 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT C23 3 N15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 C33 CONECT C33 4 C26 C34 O42 C38 CONECT C34 4 C33 F36 F37 F35 CONECT F36 1 C34 CONECT F37 1 C34 CONECT F35 1 C34 CONECT O42 2 C33 H42 CONECT C38 4 C33 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H42 1 O42 END HET 444 43 HETNAM 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROX HETNAM 2 444 Y-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE FORMUL 444 C17 H12 F9 N1 O3 S1 RESIDUE 445 41 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 445 41 HETNAM 445 N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine FORMUL 445 C14 H18 N2 O7 RESIDUE 446 60 CONECT C4 3 C5 C13 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 C15 C3 C11 CONECT N12 3 C13 C11 C16 CONECT C13 3 C4 N12 O24 CONECT C15 3 C10 C28 C32 CONECT C17 3 C11 O18 O23 CONECT C28 3 C15 C29 H28 CONECT C1 3 C6 C2 BR14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C10 C2 CONECT C11 3 C10 N12 C17 CONECT BR14 1 C1 CONECT C16 4 N12 C25 H16 H16A CONECT O18 2 C17 C19 CONECT C19 4 O18 H19 H19A H19B CONECT O23 1 C17 CONECT O24 1 C13 CONECT C25 3 C16 C38 C42 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C15 C31 H32 CONECT C38 3 C25 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 N47 CONECT C41 3 C40 C42 H41 CONECT C42 3 C25 C41 H42 CONECT N47 3 C40 C48 HN47 CONECT C48 3 N47 C49 O56 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C53 H50 H50A CONECT C53 3 C50 O57 O58 CONECT O56 1 C48 CONECT O57 1 C53 CONECT O58 2 C53 HO58 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H28 1 C28 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN47 1 N47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT HO58 1 O58 END HET 446 60 HETNAM 446 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoqu HETNAM 2 446 inolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid FORMUL 446 C28 H23 Br1 N2 O6 RESIDUE 447 69 CONECT CAT 4 CAQ NBL HAT1 HAT2 CONECT CAQ 4 CAT OBA HAQ1 HAQ2 CONECT OBA 2 CAQ CAR CONECT CAR 4 OBA CAU HAR1 HAR2 CONECT CAU 4 CAR NBL HAU1 HAU2 CONECT NBL 3 CAT CAU CAS CONECT CAS 4 NBL CAO HAS1 HAS2 CONECT CAO 4 CAS CAP HAO1 HAO2 CONECT CAP 4 CAO OBB HAP1 HAP2 CONECT OBB 2 CAP CBH CONECT CBH 3 OBB CAM CBG CONECT CAM 3 CBH C4 HAM CONECT CBG 3 CBH OAZ CAN CONECT OAZ 2 CBG CAA CONECT CAA 4 OAZ HAA1 HAA2 HAA3 CONECT CAN 3 CBG C5 HAN CONECT C5 3 CAN C4 C6 CONECT C4 3 CAM C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAY CONECT NAY 3 C6 CBE HAY CONECT CBE 3 NAY CAK CAJ CONECT CAK 3 CBE CAI HAK CONECT CAI 3 CAK CBD HAI CONECT CAJ 3 CBE CAH HAJ CONECT CAH 3 CAJ CBD HAH CONECT CBD 3 CAI CAH NAX CONECT NAX 3 CBD CBC HAX CONECT CBC 3 NAX OAB CBF CONECT OAB 1 CBC CONECT CBF 3 CBC CAF CAG CONECT CAF 3 CBF CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CBF CAE HAG CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H2 1 C2 CONECT HAY 1 NAY CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAX 1 NAX CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET 447 69 HETNAM 447 N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin- HETNAM 2 447 4-yl]amino}phenyl)benzamide FORMUL 447 C29 H31 N5 O4 RESIDUE 448 46 CONECT F9 1 C6 CONECT C6 3 F9 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 F10 C3 CONECT F10 1 C2 CONECT C5 3 C6 F8 C4 CONECT F8 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C11 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 N20 C15 H12 CONECT N20 3 C12 H201 H202 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O22 N19 CONECT O22 1 C16 CONECT N19 3 C16 C25 C29 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 N19 C34 C28 H29 CONECT C34 4 C29 H341 H342 H343 CONECT C28 3 C29 N27 N41 CONECT N27 3 C26 C28 N39 CONECT N39 2 N27 C40 CONECT N41 2 C28 C40 CONECT C40 3 N39 N41 C41 CONECT C41 4 C40 F29 F27 F28 CONECT F29 1 C41 CONECT F27 1 C41 CONECT F28 1 C41 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 448 46 HETNAM 448 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1 HETNAM 2 448 ,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TR HETNAM 3 448 IFLUOROPHENYL)BUTAN-2-AMINE FORMUL 448 C17 H17 F6 N5 O1 RESIDUE 44A 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CCN CONECT OAL 1 CCC CONECT OAN 2 CCK HOAN CONECT OAO 2 CCL HOAO CONECT OBV 2 CCM CCN CONECT CCC 3 OAL CCM O5 CONECT CCK 4 OAN CCL CCM HCK CONECT CCL 4 OAO CCK CCN HCL CONECT CCM 4 OBV CCC CCK HCM CONECT CCN 4 N9 OBV CCL HCN CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT O5 2 CCC H11 CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT H11 1 O5 END HET 44A 31 HETNAM 44A 9-beta-D-ribofuranuronosyl-9H-purin-6-amine FORMUL 44A C10 H11 N5 O5 RESIDUE 44B 30 CONECT F35 1 C34 CONECT C34 4 F35 F37 F36 C33 CONECT F37 1 C34 CONECT F36 1 C34 CONECT C33 4 C34 O42 C38 C26 CONECT O42 2 C33 H42 CONECT C38 4 C33 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT C26 3 C33 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 N15 CONECT N15 3 C23 C16 H15 CONECT C16 4 N15 C19 H161 H162 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT H42 1 O42 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 END HET 44B 30 HETNAM 44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMIN HETNAM 2 44B O]PHENYL}PROPAN-2-OL FORMUL 44B C11 H8 F9 N1 O1 RESIDUE 44C 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C13 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C6 O14 O15 CONECT O14 2 C13 H14 CONECT O15 1 C13 CONECT O16 2 C10 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 C20 H181 H182 CONECT C19 4 C20 O21 H191 H192 CONECT C20 4 C18 C19 H201 H202 CONECT O21 2 C19 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 C29 H28 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 O14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 O37 END HET 44C 64 HETNAM 44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-B HETNAM 2 44C IPHENYL-4-CARBOXYLIC ACID FORMUL 44C C30 H27 N1 O6 RESIDUE 44D 83 CONECT C1 3 C2 C15 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C16 HC4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 HC7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1B CONECT O9 2 C9 HO9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 H14 CONECT C1B 4 O7 C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B O3' H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6'1 H6'2 H6'3 CONECT O3' 2 C3B H3'O CONECT O4B 2 C4B C1' CONECT O5B 2 C1B C5B CONECT C1' 4 O4B C2' O5' H1' CONECT C2' 4 C1' C3' H2B H2D CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6B H6D H6E CONECT O4' 2 C4' H4'O CONECT O5' 2 C1' C5' CONECT N3' 3 C3' H3'1 H3'2 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H11 1 O11 CONECT H14 1 O14 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'1 1 C6B CONECT H6'2 1 C6B CONECT H6'3 1 C6B CONECT H3'O 1 O3' CONECT H1' 1 C1' CONECT H2B 1 C2' CONECT H2D 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6B 1 C6' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H4'O 1 O4' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET 44D 83 HETSYN 44D 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN HETNAM 44D 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLO HETNAM 2 44D XY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11 HETNAM 3 44D -TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NA HETNAM 4 44D PHTHACENE-5,12-DIONE FORMUL 44D C32 H37 N1 O13 RESIDUE 44F 43 CONECT CAA 4 OAQ H1 H2 H3 CONECT OAQ 2 CAA CAW CONECT CAW 3 OAQ CAI CAH CONECT CAI 3 CAW CAU H4 CONECT CAH 3 CAW CAT H5 CONECT CAT 3 CAH CLC CAG CONECT CLC 1 CAT CONECT CAG 3 CAT CAU H6 CONECT CAU 3 CAI CAG CAM CONECT CAM 4 CAU NAN H7 H8 CONECT NAN 3 CAM CAK H9 CONECT CAK 4 NAN CAJ H11 H12 CONECT CAJ 4 CAK CAL H13 H14 CONECT CAL 4 CAJ NAO H15 H16 CONECT NAO 3 CAL CAS H17 CONECT CAS 3 NAO OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAV H18 CONECT CAV 3 NAP CAE CAF CONECT CAE 3 CAV CAD H19 CONECT CAD 3 CAE SAR H20 CONECT SAR 2 CAD CAF CONECT CAF 3 CAV SAR H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAG CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 NAN CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 NAO CONECT H18 1 NAP CONECT H19 1 CAE CONECT H20 1 CAD CONECT H21 1 CAF END HET 44F 43 HETNAM 44F 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophe HETNAM 2 44F n-3-ylurea FORMUL 44F C16 H20 Cl1 N3 O2 S1 RESIDUE 44P 41 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN3 1 N3 END HET 44P 41 HETNAM 44P 5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE FORMUL 44P C10 H16 N2 O11 P2 RESIDUE 44U 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT C7 4 C9 C5 N12 H7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT C13 3 C15 N12 O14 CONECT C15 4 C13 C17 N30 H15 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C17 C25 C29 CONECT C27 3 C26 C28 H27 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C7 N4 O6 CONECT O6 1 C5 CONECT N12 3 C7 C11 C13 CONECT O14 1 C13 CONECT C17 4 C15 C24 C18 H17 CONECT C18 3 C19 C17 C23 CONECT C23 3 C22 C18 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C15 HN30 HN3A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET 44U 57 HETNAM 44U beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide FORMUL 44U C23 H29 N3 O2 RESIDUE 450 78 CONECT C1 4 O1 N2 N7 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 H71A H72 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C28 3 C23 N29 C29 CONECT N29 3 C28 HN21 HN22 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 N79 C77 CONECT N79 3 C72 HN71 HN72 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN21 1 N29 CONECT HN22 1 N29 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT HN71 1 N79 CONECT HN72 1 N79 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 END HET 450 78 HETSYN 450 DMP450 HETNAM 450 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 450 S(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENY HETNAM 3 450 LMETHYL)-2H-1,3-DIAZEPINONE FORMUL 450 C33 H38 N4 O3 RESIDUE 451 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O22 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C23 CONECT C15 3 C14 O16 C26 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 O19 H18 H18A CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C4 C21 CONECT C23 3 C14 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C15 C25 H26 CONECT N27 3 C2 C28 HN27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 H30 H30A H30B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 451 57 HETSYN 451 N-(Dibenzo-18-crown-6-ether)-acetamide HETNAM 451 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10, HETNAM 2 451 13,16]hexaoxacyclooctadecin-2-yl)acetamide FORMUL 451 C22 H27 N1 O7 RESIDUE 452 39 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT CL1 1 C6 CONECT F1 1 C5 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO3 1 O3 END HET 452 39 HETNAM 452 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BE HETNAM 2 452 NZOIC ACID FORMUL 452 C17 H14 Cl1 F1 N2 O4 RESIDUE 454 40 CONECT C1 3 C2 C6 H1 CONECT N1 2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C11 C12 CONECT C3 3 C2 C4 H3 CONECT N3 2 C7 C12 CONECT C4 3 C3 C5 C7 CONECT N4 3 C12 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 N3 C4 C8 C13 CONECT C8 3 N1 N2 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 N2 C10 H11 H11A CONECT C12 3 N2 N3 N4 CONECT C13 3 C7 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET 454 40 HETNAM 454 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin- HETNAM 2 454 6-amine FORMUL 454 C18 H18 N4 RESIDUE 455 57 CONECT S1 4 N4 O17 O18 N29 CONECT C2 4 C3 C5 C9 H2 CONECT C3 4 C2 C7 C8 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O20 CONECT N6 3 C10 C11 C19 CONECT C7 3 C3 N14 O21 CONECT C8 4 C3 N4 H81C H82C CONECT C9 4 C2 N4 H91C H92C CONECT C10 3 N6 C22 O23 CONECT C11 3 N6 C13 C24 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C28 H14 CONECT C15 3 N12 C16 C25 CONECT C16 3 C13 C15 F30 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 N6 C26 H19 CONECT O20 1 C5 CONECT O21 1 C7 CONECT C22 3 C10 C27 H22 CONECT O23 1 C10 CONECT C24 3 C11 C25 H24 CONECT C25 3 C15 C24 H25 CONECT C26 3 C19 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N14 C33 C34 CONECT N29 3 S1 H291 H292 CONECT F30 1 C16 CONECT C31 3 CL C35 C36 CONECT CL 1 C31 CONECT C33 3 C28 C36 H33 CONECT C34 3 C28 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 C33 H36 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET 455 57 HETNAM 455 (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3 HETNAM 2 455 -[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYR HETNAM 3 455 IDIN-1-YL)-PHENYL]-AMIDE} FORMUL 455 C23 H21 Cl1 F1 N5 O5 S1 RESIDUE 458 39 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAR CAQ CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAL HAP1 HAP2 CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU HAT1 HAT2 CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU 1 OAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 458 39 HETNAM 458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3 HETNAM 2 458 .3.1]NON-7-EN-2-YL]PHENOL FORMUL 458 C16 H20 O3 RESIDUE 459 44 CONECT CAT 4 CAK HAT1 HAT2 HAT3 CONECT CAK 4 CAT CAJ CAL HAK CONECT CAJ 4 CAK CAN CAI HAJ CONECT CAN 4 CAJ CAQ CAP HAN CONECT CAQ 4 CAN HAQ1 HAQ2 HAQ3 CONECT CAP 4 CAN CAO HAP1 HAP2 CONECT CAO 4 CAP CAL HAO1 HAO2 CONECT CAL 4 CAK CAO CAR CAM CONECT CAR 4 CAL OAS HAR1 HAR2 CONECT OAS 2 CAR HAS CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 OAS CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 459 44 HETNAM 459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABI HETNAM 2 459 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 459 C17 H24 O3 RESIDUE 45B 72 CONECT CL1 1 C13 CONECT C13 3 CL1 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N1 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O2 C6 CONECT O2 1 C7 CONECT C6 3 C7 C4 C14 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C2 H15 CONECT C2 3 C3 C15 N5 CONECT N5 3 C2 C1 HN5 CONECT C1 3 N5 N6 C16 CONECT N6 2 C1 C5 CONECT C16 3 C1 F4 C17 CONECT F4 1 C16 CONECT C17 3 C16 N4 H17 CONECT N4 2 C17 C5 CONECT C5 3 N6 N4 N8 CONECT N8 3 C5 C HN8 CONECT C 3 N8 C30 C18 CONECT C30 3 C C29 H30 CONECT C29 3 C30 C20 H29 CONECT C20 3 C29 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C C19 H18 CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O1 N CONECT O1 1 C22 CONECT N 3 C22 C28 C23 CONECT C28 4 N C27 H28 H28A CONECT C27 4 C28 N2 H27 H27A CONECT N2 3 C27 C24 C25 CONECT C24 4 N2 C23 H24 H24A CONECT C23 4 N C24 H23 H23A CONECT C25 3 N2 O3 C26 CONECT O3 1 C25 CONECT C26 4 C25 H26 H26A H26B CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT H17 1 C17 CONECT HN8 1 N8 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 45B 72 HETNAM 45B 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl HETNAM 2 45B }amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl HETNAM 3 45B )benzamide FORMUL 45B C31 H29 Cl1 F1 N7 O3 RESIDUE 45C 14 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL9 CONECT C5 3 C4 C6 CL10 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT CL9 1 C4 CONECT CL10 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 45C 14 HETNAM 45C 4,5-dichlorobenzene-1,2-diol FORMUL 45C C6 H4 Cl2 O2 RESIDUE 45K 39 CONECT N1 2 CAI CAV CONECT N2 3 CAD CAQ H14 CONECT N3 3 CAT CAW H1 CONECT OAA 1 CAT CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT CAD 3 N2 CAU H2 CONECT CAE 3 CAF CAQ H3 CONECT CAF 3 CAE CAR H4 CONECT CAG 3 CAH CAV H5 CONECT CAH 3 CAG CAW H6 CONECT CAI 3 N1 SAP H7 CONECT CAJ 3 CAQ CAS H8 CONECT CAK 4 CAR SAZ H9 H10 CONECT CAL 4 CAS SAZ H11 H12 CONECT SAP 2 CAI CAX CONECT CAQ 3 N2 CAE CAJ CONECT CAR 3 CAF CAK CAS CONECT CAS 3 CAJ CAL CAR CONECT CAT 3 N3 OAA CAU CONECT CAU 3 CAD CAT CAY CONECT CAV 3 N1 CAG CAX CONECT CAW 3 N3 CAH CAY CONECT CAX 3 SAP CAV CAY CONECT CAY 3 CAU CAW CAX CONECT SAZ 4 OAB OAC CAK CAL CONECT H1 1 N3 CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAL CONECT H14 1 N2 END HET 45K 39 HETNAM 45K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl) HETNAM 2 45K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i HETNAM 3 45K ndol-7-one FORMUL 45K C18 H13 N3 O3 S2 RESIDUE 45P 42 CONECT N1 3 C2 H30 H31 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 H32 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H34 CONECT C14 3 C13 C15 H33 CONECT C15 3 C14 C16 H36 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H35 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H37 CONECT C21 4 N20 C22 H38 H39 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H42 CONECT C24 3 C23 CL1 C26 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H41 CONECT C27 3 C26 CL2 C29 CONECT CL2 1 C27 CONECT C29 3 C22 C27 H40 CONECT H30 1 N1 CONECT H31 1 N1 CONECT H32 1 O5 CONECT H34 1 C13 CONECT H33 1 C14 CONECT H36 1 C15 CONECT H35 1 C17 CONECT H37 1 N20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H42 1 C23 CONECT H41 1 C26 CONECT H40 1 C29 END HET 45P 42 HETNAM 45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 45P YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE FORMUL 45P C18 H13 Cl2 N7 O2 RESIDUE 45U 55 CONECT O32 1 C14 CONECT C14 3 O32 C5 N1 CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C45 H47 H47A CONECT C45 4 C44 C47 H45 H45A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N47 N46 CONECT N47 2 C21 HN47 CONECT N46 3 C21 HN46 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN47 1 N47 CONECT HN46 1 N46 CONECT HN4A 1 N46 CONECT H27 1 C27 CONECT H26 1 C26 END HET 45U 55 HETNAM 45U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)etha HETNAM 2 45U noyl)pyrrolidine-2-carboxamide FORMUL 45U C20 H28 N4 O3 RESIDUE 460 37 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 C13 CONECT N9 3 C8 N10 HN9 CONECT N10 3 N9 C12 H10 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 N23 CONECT N23 2 C14 C22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 460 37 HETSYN 460 NAPHTHYRIDINE INHIBITOR HETNAM 460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL HETNAM 2 460 ]-1,5-NAPHTHYRIDINE FORMUL 460 C17 H15 N5 RESIDUE 461 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT S2 2 C1 C4 CONECT C4 3 C3 S2 C5 CONECT C5 3 C4 C6 H51C CONECT C6 3 C5 S1 H61C CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C50 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C50 3 C12 O3 N2 CONECT O3 1 C50 CONECT N2 3 C14 C50 C15 CONECT C15 3 N2 C21 C22 CONECT C21 3 C15 F1 C24 CONECT F1 1 C21 CONECT C22 3 C15 C26 H22 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C24 C28 CONECT C24 3 C21 C27 H24 CONECT C28 4 C27 C7 N3 H28 CONECT C7 4 C28 H71C H72C H73C CONECT N3 3 C28 C11 C10 CONECT C11 4 N3 H111 H112 H113 CONECT C10 4 N3 H101 H102 H103 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H61C 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 461 53 HETNAM 461 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIM HETNAM 2 461 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL] HETNAM 3 461 ETHENESULFONAMIDE FORMUL 461 C20 H23 Cl1 F1 N3 O3 S2 RESIDUE 462 51 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 C4 CONECT C4 3 O1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 C13 CONECT C11 3 C10 S1 H11 CONECT S1 2 C11 C12 CONECT C12 3 S1 C13 C17 CONECT C13 3 C10 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O2 N1 CONECT O2 1 C15 CONECT N1 3 C15 C16 HN1 CONECT C16 3 N1 N2 N3 CONECT N2 2 C16 HN2 CONECT N3 3 C16 HN31 HN32 CONECT C17 3 C12 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 CL1 CONECT CL1 1 C22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 462 51 HETNAM 462 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propo HETNAM 2 462 xyphenyl)-3-thienyl]acetamide FORMUL 462 C22 H22 Cl1 N3 O2 S1 RESIDUE 464 67 CONECT C38 4 C39 N37 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N37 H421 H422 CONECT N37 3 C38 C42 C36 CONECT C36 4 N37 C35 H361 H362 CONECT C35 4 C36 N33 H351 H352 CONECT N33 3 C35 C31 HN33 CONECT C31 3 N33 O32 C29 CONECT O32 1 C31 CONECT C29 3 C31 C30 C28 CONECT C30 3 C29 C25 H30 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 C23 CONECT C23 3 C25 C24 C22 CONECT C24 3 C23 C19 H24 CONECT C22 3 C23 N20 H22 CONECT N20 3 C22 C19 HN20 CONECT C19 3 C24 N20 C18 CONECT C18 4 C19 C4 H181 H182 CONECT C4 3 C18 C6 C2 CONECT C6 3 C4 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 2 C2 C5 CONECT C5 3 C6 N1 C10 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N11 CONECT N11 3 C8 C13 HN11 CONECT C13 3 N11 O17 N14 CONECT O17 1 C13 CONECT N14 3 C13 H141 H142 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN33 1 N33 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT HN20 1 N20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H141 1 N14 CONECT H142 1 N14 END HET 464 67 HETNAM 464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}MET HETNAM 2 464 HYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE FORMUL 464 C28 H30 N6 O3 RESIDUE 465 31 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 N17 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 N15 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C19 CONECT N10 2 C3 C9 CONECT N11 3 C1 C12 C14 CONECT C12 3 C7 N11 O13 CONECT O13 1 C12 CONECT C14 4 N11 H14 H14A H14B CONECT N15 3 C6 HN15 HN1A CONECT CL1 1 C5 CONECT N17 2 C4 C18 CONECT C18 3 N17 H18 H18A CONECT C19 3 C9 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 HN21 HN2A CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET 465 31 HETNAM 465 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1, HETNAM 2 465 2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide FORMUL 465 C13 H10 Cl1 N5 O2 RESIDUE 468 46 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 CL1 CONECT C16 3 C15 C17 C23 CONECT C23 4 C16 H231 H232 H233 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 468 46 HETNAM 468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR HETNAM 2 468 OLIDINE-3-CARBOXAMIDE FORMUL 468 C18 H23 Cl1 N2 O2 RESIDUE 469 66 CONECT CAC 4 NBG HAC HACA HACB CONECT NBG 3 CAC CAD CAV CONECT CAD 4 NBG HAD HADA HADB CONECT CAV 3 NBG OAG CAU CONECT OAG 1 CAV CONECT CAU 3 CAV OAF CBB CONECT OAF 1 CAU CONECT CBB 3 CAU CBC CAQ CONECT CBC 3 CBB CAP CBD CONECT CAP 3 CBC CBA HAP CONECT CAQ 3 CBB NBJ HAQ CONECT NBJ 3 CAQ CAE CBD CONECT CAE 4 NBJ HAE HAEA HAEB CONECT CBD 3 CBC NBJ CAO CONECT CAO 3 CBD CAY HAO CONECT CAY 3 CAO CLA CBA CONECT CLA 1 CAY CONECT CBA 3 CAP CAY CAW CONECT CAW 3 CBA OAH NBI CONECT OAH 1 CAW CONECT NBI 3 CAW CBF CAT CONECT CBF 4 NBI CAS CAB HBF CONECT CAS 4 CBF NBH HAS HASA CONECT CAB 4 CBF HAB HABA HABB CONECT CAT 4 NBI CBE HAT HATA CONECT CBE 4 CAT CAA NBH HBE CONECT CAA 4 CBE HAA HAAA HAAB CONECT NBH 3 CAS CBE CAR CONECT CAR 4 NBH CAZ HAR HARA CONECT CAZ 3 CAR CAM CAN CONECT CAM 3 CAZ CAK HAM CONECT CAK 3 CAM CAX HAK CONECT CAX 3 CAK FAI CAL CONECT FAI 1 CAX CONECT CAL 3 CAX CAN HAL CONECT CAN 3 CAZ CAL HAN CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAO 1 CAO CONECT HBF 1 CBF CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBE 1 CBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN END HET 469 66 HETNAM 469 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethyl HETNAM 2 469 piperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-di HETNAM 3 469 methyl-2-oxoacetamide FORMUL 469 C27 H30 Cl1 F1 N4 O3 RESIDUE 46A 58 CONECT N1 2 C23 C25 CONECT C5 4 C6 N H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 C18 CONECT C28 3 C23 C27 H28 CONECT C 4 C2 C31 H HA CONECT C2 4 C C3 H2 H2A CONECT C3 4 C2 N H3 H3A CONECT N 3 C5 C3 C25 CONECT C9 3 C8 C10 C12 CONECT C11 3 C6 C10 H11 CONECT C12 3 C13 C17 C9 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 N19 N22 CONECT N19 2 C18 N20 CONECT N20 2 N19 N21 CONECT N21 3 N20 N22 H27 CONECT N22 2 C18 N21 CONECT C23 3 N1 C28 C30 CONECT C25 3 N1 N N2 CONECT N2 2 C25 C27 CONECT C27 3 C28 N2 C29 CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C23 H30 H30A H30B CONECT C31 4 C H31 H31A H31B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H28 1 C28 CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H27 1 N21 END HET 46A 58 HETNAM 46A N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl- HETNAM 2 46A 4-yl]methyl}pyrimidin-2-amine FORMUL 46A C24 H27 N7 RESIDUE 46B 46 CONECT O19 2 C18 H19 CONECT C18 3 O19 O20 C17 CONECT O20 1 C18 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C13 CONECT C13 3 O16 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C2 CONECT C2 3 C10 N1 C3 CONECT N1 2 C2 C9 CONECT C9 3 N1 C8 N4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C3 3 C2 N4 N21 CONECT N4 3 C9 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C7 C5 BR1 CONECT BR1 1 C6 CONECT N21 3 C3 C22 H121 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H19 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H121 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 46B 46 HETNAM 46B {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PH HETNAM 2 46B ENOXY}ACETIC ACID FORMUL 46B C19 H20 Br1 N3 O3 RESIDUE 46C 52 CONECT C4 3 C5 C13 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 C15 C3 C11 CONECT N12 3 C13 C26 C11 CONECT C13 3 C4 N12 O16 CONECT C15 3 C10 C39 C43 CONECT C17 3 C11 O18 C19 CONECT C20 4 C19 H20 H20A H20B CONECT C26 4 N12 C27 H26 H26A CONECT C1 3 C6 C2 CL14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C10 C2 CONECT C11 3 C10 N12 C17 CONECT CL14 1 C1 CONECT O16 1 C13 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C27 3 C26 C30 C34 CONECT C30 3 C27 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C49 CONECT C33 3 C32 C34 H33 CONECT C34 3 C27 C33 H34 CONECT C39 3 C15 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C15 C42 H43 CONECT C49 3 C32 O50 O51 CONECT O50 1 C49 CONECT O51 2 C49 HO51 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HO51 1 O51 END HET 46C 52 HETNAM 46C 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H HETNAM 2 46C )-yl)methyl]benzoic acid FORMUL 46C C26 H20 Cl1 N1 O4 RESIDUE 46D 51 CONECT O6A 2 C6 H6A CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 OP1 H4 CONECT OP1 2 C4 CP1 CONECT CP1 4 OP1 OP5 CP2 HP1 CONECT OP5 2 CP1 CP5 CONECT CP5 4 OP5 CP6 CP4 HP5 CONECT CP6 4 CP5 OP6 HP61 HP62 CONECT OP6 2 CP6 CP7 CONECT CP7 4 OP6 CP9 CP8 OP4 CONECT CP9 3 CP7 OP7 OP8 CONECT OP7 1 CP9 CONECT OP8 2 CP9 HP8 CONECT CP8 4 CP7 HP81 HP82 HP83 CONECT OP4 2 CP7 CP4 CONECT CP4 4 CP5 OP4 CP3 HP4 CONECT CP3 4 CP4 OP3 CP2 HP3 CONECT OP3 2 CP3 H6 CONECT CP2 4 CP1 CP3 OP2 HP2 CONECT OP2 2 CP2 H7 CONECT O1 2 C1 HO1 CONECT H6A 1 O6A CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HP1 1 CP1 CONECT HP5 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP8 1 OP8 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP4 1 CP4 CONECT HP3 1 CP3 CONECT H6 1 OP3 CONECT HP2 1 CP2 CONECT H7 1 OP2 CONECT HO1 1 O1 END HET 46D 51 HETSYN 46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA- HETSYN 2 46D D-GLUCURONIC ACID HETNAM 46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5, HETNAM 2 46D 6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY- HETNAM 3 46D 2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID) FORMUL 46D C15 H22 O14 RESIDUE 46F 62 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C7 C13 H5 CONECT C6 3 C8 C13 H6 CONECT C7 3 C5 C14 H7 CONECT C8 3 C6 C14 H8 CONECT C9 3 C10 C15 H9 CONECT C10 3 C9 C16 H10 CONECT C11 3 C1 C2 C23 CONECT C12 3 C3 C4 O33 CONECT C13 3 C5 C6 O34 CONECT C14 3 C7 C8 S38 CONECT C15 3 C9 N25 N27 CONECT C16 3 C10 N26 CL39 CONECT C17 3 C21 N29 O30 CONECT C18 4 C19 N27 H18 H18A CONECT C19 4 C18 N28 H19 H19A CONECT C20 4 C21 N27 H20 H20A CONECT C21 4 C17 C20 N28 H21 CONECT C22 4 O33 H22 H22A H22B CONECT C23 4 C11 N29 H23 H23A CONECT C24 4 O34 F35 F36 F37 CONECT N25 2 C15 N26 CONECT N26 2 C16 N25 CONECT N27 3 C15 C18 C20 CONECT N28 3 C19 C21 S38 CONECT N29 3 C17 C23 HN29 CONECT O30 1 C17 CONECT O31 1 S38 CONECT O32 1 S38 CONECT O33 2 C12 C22 CONECT O34 2 C13 C24 CONECT F35 1 C24 CONECT F36 1 C24 CONECT F37 1 C24 CONECT S38 4 C14 N28 O31 O32 CONECT CL39 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN29 1 N29 END HET 46F 62 HETNAM 46F (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{ HETNAM 2 46F [4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carbo HETNAM 3 46F xamide FORMUL 46F C24 H23 Cl1 F3 N5 O5 S1 RESIDUE 46K 42 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 S1 C2 HN1 CONECT O1 1 C2 CONECT S1 4 N1 O2 C3 O3 CONECT C2 3 C1 N1 O1 CONECT N2 3 C6 C7 HN2 CONECT O2 1 S1 CONECT S2 2 C14 C15 CONECT C3 3 S1 C4 C18 CONECT N3 3 C9 C10 HN3 CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT N4 2 C13 C14 CONECT O4 1 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C17 CONECT C7 3 N2 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 N3 O4 C8 CONECT C10 3 N3 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C15 CONECT C14 3 S2 N4 H14 CONECT C15 3 S2 C13 C16 CONECT C16 3 C8 C10 C15 CONECT C17 3 C6 C18 H17 CONECT C18 3 C3 C17 H18 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN2 1 N2 END HET 46K 42 HETNAM 46K N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]i HETNAM 2 46K ndol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide FORMUL 46K C18 H14 N4 O4 S2 RESIDUE 46M 31 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C7 4 O4 C9 C8 O6 CONECT C9 3 C7 O7 O8 CONECT O7 2 C9 HO7 CONECT O8 1 C9 CONECT C8 4 C7 H81 H82 H83 CONECT O6 2 C7 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 46M 31 HETSYN 46M [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] HETNAM 46M (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLP HETNAM 2 46M YRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID FORMUL 46M C9 H14 O8 RESIDUE 46U 58 CONECT O32 1 C14 CONECT C14 3 O32 C5 N1 CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C44 C46 H45 H45A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 46U 58 HETNAM 46U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethan HETNAM 2 46U oyl)pyrrolidine-2-carboxamide FORMUL 46U C21 H30 N4 O3 RESIDUE 46Z 37 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 O5 H4 CONECT O4 2 C1 C4 CONECT O5 2 P C4 CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 4 CAK OP3 HAJ HAJA CONECT CAK 4 CAJ CAP HAK HAKA CONECT CAP 3 CAH CAI CAK CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P CAJ CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK xxCONECT HOP2 1 OP2 END HET 46Z 37 HETSYN 46Z Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 46Z otinamide mononucleotide, bound form HETNAM 46Z (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-y HETNAM 2 46Z l 2-phenylethyl hydrogen (S)-phosphate FORMUL 46Z C12 H16 F1 O7 P1 RESIDUE 470 64 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C23 HN1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C5 C10 C22 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 N1 C10 C18 C21 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C17 C20 C22 H21 CONECT C22 4 C9 C21 H22 H22A CONECT C23 3 N1 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 470 64 HETNAM 470 (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a- HETNAM 2 470 tetrahydropentalen-3a(1H)-amine FORMUL 470 C28 H35 N1 RESIDUE 471 81 CONECT N 3 CA C1A HN CONECT CA 4 N CB C4A HCA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HCD1 CONECT CD2 3 CG CE2 HCD2 CONECT CE1 3 CD1 CZ HCE1 CONECT CE2 3 CD2 CZ HCE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1G HC1F CONECT C1B 4 C1A H1B1 H1B2 HIB3 CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J HC1I CONECT C1J 3 C1I C1K HC1J CONECT C1K 3 C1J C1N C1L CONECT C1N 4 C1K F1Q F1P F1O CONECT F1Q 1 C1N CONECT F1P 1 C1N CONECT F1O 1 C1N CONECT C1L 3 C1K C1M HC1L CONECT C1M 3 C1H C1L HC1M CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M HC3N CONECT C3M 3 C3N C3L HC3M CONECT C3L 3 C3M C3K HC3L CONECT C3K 3 C3L C3J HC3K CONECT C3J 3 C3I C3K HC3J CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT C4A 4 CA N4B H4A1 H4A2 CONECT N4B 3 C4A C4C HN4B CONECT C4C 3 N4B O4C C4D CONECT O4C 1 C4C CONECT C4D 4 C4C C4E H4D1 H4D2 CONECT C4E 4 C4D H4E1 H4E2 H4E3 CONECT HN 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HCE2 1 CE2 CONECT HC1F 1 C1F CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT HIB3 1 C1B CONECT HC1I 1 C1I CONECT HC1J 1 C1J CONECT HC1L 1 C1L CONECT HC1M 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT HC3N 1 C3N CONECT HC3M 1 C3M CONECT HC3L 1 C3L CONECT HC3K 1 C3K CONECT HC3J 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4B 1 N4B CONECT H4D1 1 C4D CONECT H4D2 1 C4D CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H4E3 1 C4E END HET 471 81 HETNAM 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) HETNAM 2 471 PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1, HETNAM 3 471 3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE FORMUL 471 C35 H36 F3 N3 O4 RESIDUE 472 43 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT N2 2 C3 C4 CONECT C3 4 C2 N2 C5 C10 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT N4 2 C7 C8 CONECT C5 3 C3 C6 C9 CONECT N5 2 C19 C20 CONECT C6 3 C5 C7 H6 CONECT C7 3 N4 C6 H7 CONECT C8 3 N4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 C3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 N5 C18 H19 CONECT C20 3 N5 C16 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 472 43 HETNAM 472 (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylp HETNAM 2 472 henyl)-3,5-dihydro-4H-imidazol-4-one FORMUL 472 C20 H17 N5 O1 RESIDUE 474 62 CONECT C1 4 C2 C5 C32 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 N4 O7 CONECT N4 3 C3 C18 C21 CONECT C5 3 C1 O8 N9 CONECT N6 3 C2 HN61 HN62 CONECT O7 1 C3 CONECT O8 1 C5 CONECT N9 3 C5 C10 C14 CONECT C10 4 N9 H101 H102 H103 CONECT C14 4 N9 H141 H142 H143 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 F28 F62 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N4 C20 H211 H212 CONECT F28 1 C19 CONECT C29 4 C30 C34 C51 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C1 C31 C33 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C48 3 C49 N53 N56 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C29 C50 C52 CONECT C52 3 C51 N53 H52 CONECT N53 3 C48 C52 N54 CONECT N54 2 N53 C55 CONECT C55 3 N54 N56 H55 CONECT N56 2 C48 C55 CONECT F62 1 C19 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 END HET 474 62 HETSYN 474 6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL) HETSYN 2 474 -1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1 HETSYN 3 474 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM HETNAM 474 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIM HETNAM 2 474 ETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6- HETNAM 3 474 YLCYCLOHEXYL)BUTANAMIDE FORMUL 474 C22 H30 F2 N6 O2 RESIDUE 475 40 CONECT C2 4 C3 C1 O2 H2 CONECT N2 3 C9 C8 HN2 CONECT C3 4 C2 C4 O3 H3 CONECT C5 4 C4 O5 C6 H5 CONECT O6 2 C6 HO6 CONECT C4 4 C3 C5 O4 H4 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 H13 CONECT N3 2 C13 C9 CONECT C9 3 N2 C10 N3 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 C2 N1 O5 H1 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H6 H6A CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET 475 40 HETNAM 475 N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosyla HETNAM 2 475 mine FORMUL 475 C13 H17 N3 O7 RESIDUE 477 45 CONECT CAU 4 CAT H1 H2 H3 CONECT CAT 4 CAU CAR H4 H5 CONECT CAR 4 CAT CAW OAS CAJ CONECT CAW 4 CAR CAX H6 H7 CONECT CAX 4 CAW H8 H9 H10 CONECT OAS 2 CAR H11 CONECT CAJ 3 CAR CAI CAK CONECT CAI 3 CAJ CAH H12 CONECT CAK 3 CAJ CAL H13 CONECT CAL 3 CAK CAG H14 CONECT CAG 3 CAL CAF CAH CONECT CAF 3 CAG CAD H15 CONECT CAH 3 CAI CAG NAE CONECT NAE 3 CAH CAD H16 CONECT CAD 3 CAF NAE CAC CONECT CAC 3 CAD NAB CAN CONECT NAB 3 CAC NAA H17 CONECT NAA 2 NAB CAM CONECT CAM 3 NAA CAQ CAN CONECT CAQ 3 CAM CAP H18 CONECT CAN 3 CAC CAM SAO CONECT SAO 2 CAN CAP CONECT CAP 3 CAQ SAO CAV CONECT CAV 4 CAP FAZ FAY H19 CONECT FAZ 1 CAV CONECT FAY 1 CAV CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAX CONECT H11 1 OAS CONECT H12 1 CAI CONECT H13 1 CAK CONECT H14 1 CAL CONECT H15 1 CAF CONECT H16 1 NAE CONECT H17 1 NAB CONECT H18 1 CAQ CONECT H19 1 CAV END HET 477 45 HETNAM 477 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]- HETNAM 2 477 1H-indol-6-yl}pentan-3-ol FORMUL 477 C19 H19 F2 N3 O1 S1 RESIDUE 478 70 CONECT C1 4 C4 O6 H11A H12A CONECT C2 4 C4 C25 H21A H22A CONECT C3 3 N1 O1 O2 CONECT C4 4 C1 C2 O1 H4 CONECT C5 4 C6 C7 N1 H5 CONECT C6 4 C5 C14 O3 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C11 C12 H13 CONECT C14 4 C6 N2 H141 H142 CONECT C15 4 C16 N2 H151 H152 CONECT C16 4 C15 C23 C24 H16 CONECT C17 3 C18 C22 S1 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C2 O6 H251 H252 CONECT N1 3 C3 C5 HN1 CONECT N2 3 C14 C15 S1 CONECT N3 3 C20 HN31 HN32 CONECT O1 2 C3 C4 CONECT O2 1 C3 CONECT O3 2 C6 HO3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT O6 2 C1 C25 CONECT S1 4 C17 N2 O4 O5 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO3 1 O3 END HET 478 70 HETSYN 478 Amprenavir HETNAM 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL- HETNAM 2 478 2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL E HETNAM 3 478 STER FORMUL 478 C25 H35 N3 O6 S1 RESIDUE 47C 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 O H4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT CM2 4 O CD HM21 HM22 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H55 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O 2 N4 CM2 CONECT CD 3 CM2 CE HD CONECT CE 3 CD HE5 HE6 CONECT OP3 2 P H3P CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H4 1 N4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HD 1 CD CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2P 1 OP2 CONECT H55 1 O3' CONECT HE5 1 CE CONECT HE6 1 CE xxCONECT H3P 1 OP3 END HET 47C 42 HETNAM 47C 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN P HETNAM 2 47C HOSPHATE) FORMUL 47C C12 H18 N3 O8 P1 RESIDUE 47D 33 CONECT C1 3 N C10 C15 CONECT N 2 C1 C2 CONECT C2 3 N C3 S CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 C9 CONECT C4 3 N2 O1 N3 CONECT O1 1 C4 CONECT N3 3 C4 C5 C7 CONECT C5 4 N3 C6 H51 H52 CONECT C6 3 C5 O2 O3 CONECT O2 2 C6 HO2 CONECT O3 1 C6 CONECT C7 3 N3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 O4 CONECT O4 1 C9 CONECT S 2 C2 C10 CONECT C10 3 C1 S C12 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 CL C15 CONECT CL 1 C14 CONECT C15 3 C1 C14 H15 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET 47D 33 HETNAM 47D {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3 HETNAM 2 47D ,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID FORMUL 47D C14 H10 Cl1 N3 O4 S1 RESIDUE 47N 42 CONECT OAG 2 CAB HAG CONECT CAB 4 OAG CAC CAA HAB CONECT CAC 4 CAB CAD OAH HAC CONECT CAD 4 CAC OAI CAE HAD CONECT OAI 2 CAD HAI CONECT OAH 2 CAC CAF CONECT CAF 4 OAH CAE HAF1 HAF2 CONECT CAE 4 CAD CAF OAJ HAE CONECT OAJ 2 CAE CAA CONECT CAA 4 CAB OAJ O3 HAA CONECT O3 2 CAA C3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HB CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HC CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAI 1 OAI CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HB 1 O1 CONECT HC 1 O2 END HET 47N 42 HETNAM 47N NEOAGAROBIOSE FORMUL 47N C12 H20 O10 RESIDUE 47X 30 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC OAS CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAC CAE OAG CONECT OAG 2 CAF CAH CONECT CAH 3 OAG CAI HAH CONECT CAI 3 CAH CAJ CAK CONECT CAJ 3 CAE CAI OAT CONECT CAK 3 CAI CAL CAP CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN OAR CONECT CAN 3 CAM CAO OAQ CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO HAP CONECT OAQ 2 CAN HOAQ CONECT OAR 2 CAM HOAR CONECT OAS 2 CAB HOAS CONECT OAT 1 CAJ CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS END HET 47X 30 HETNAM 47X 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one FORMUL 47X C15 H10 O5 RESIDUE 484 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C48 4 C3 O49 H4 H5 CONECT O49 2 C48 H6 CONECT C52 4 C2 O53 H7 H8 CONECT O53 2 C52 H9 CONECT C10 4 C5 C27 H10 H11 CONECT C27 4 C10 C14 H12 H13 CONECT C14 3 C27 C17 C21 CONECT C17 3 C14 C18 H14 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H15 CONECT C21 3 C14 C20 H16 CONECT C8 4 C19 H17 H18 H19 CONECT C7 3 C18 C9 C11 CONECT C9 3 C7 C13 H20 CONECT C11 3 C7 C12 C15 CONECT C12 3 C11 C16 H21 CONECT C13 3 C9 C16 H22 CONECT C16 3 C12 C13 C24 CONECT C15 4 C11 C22 H23 H24 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H25 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C22 4 C15 C23 H36 H37 CONECT C23 4 C22 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C48 CONECT H5 1 C48 CONECT H6 1 O49 CONECT H7 1 C52 CONECT H8 1 C52 CONECT H9 1 O53 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C17 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C23 END HET 484 74 HETNAM 484 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl HETNAM 2 484 -2-propylbiphenyl-4-yl)pentan-3-ol FORMUL 484 C31 H40 O3 RESIDUE 485 51 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C18 4 C14 C19 O23 H18 CONECT C19 4 C18 C20 O24 H19 CONECT C20 4 C19 C21 O25 H20 CONECT C21 4 C20 C22 O26 H21 CONECT C22 4 C21 O23 C27 H2 CONECT O23 2 C18 C22 CONECT O24 2 C19 H24 CONECT O25 2 C20 H25 CONECT O26 2 C21 H26 CONECT C27 4 C22 H271 H272 H273 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C22 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 485 51 HETSYN 485 SB-284485 HETNAM 485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-T HETNAM 2 485 RIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID FORMUL 485 C17 H24 N2 O8 RESIDUE 486 67 CONECT O30 1 C2 CONECT C2 3 O30 C1 C3 CONECT C1 4 C2 C6 HC1A HC12 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 C8 HC71 HC72 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 HC61 HC62 CONECT C10 3 C5 C14 C9 CONECT C14 4 C10 C18 C13 HC14 CONECT C18 3 C14 C22 C26 CONECT C22 3 C18 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 N27 C25 CONECT N27 3 C24 C29 C28 CONECT C29 4 N27 H291 H292 H293 CONECT C28 4 N27 H281 H282 H283 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C18 C25 HC26 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C19 C17 C11 CONECT C19 4 C12 H191 H192 H193 CONECT C17 4 C12 C31 O3 C16 CONECT C31 2 C17 C30 CONECT C30 2 C31 C32 CONECT C32 4 C30 H321 H322 H323 CONECT O3 2 C17 HO3 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C11 H151 H152 CONECT C11 4 C12 C15 C9 HC11 CONECT C9 4 C10 C11 C8 HC9 CONECT C8 4 C7 C9 HC81 HC82 CONECT HC1A 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC14 1 C14 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO3 1 O3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HC11 1 C11 CONECT HC9 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 END HET 486 67 HETSYN 486 RU-486, MIFEPRISTONE HETNAM 486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PRO HETNAM 2 486 P-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CY HETNAM 3 486 CLOPENTA[A]PHENANTHREN-3-ONE FORMUL 486 C29 H35 N1 O2 RESIDUE 488 37 CONECT C1 3 O1 C2 C6 CONECT N1 2 C12 C14 CONECT O1 2 C1 HO1 CONECT S1 2 C12 C13 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C17 C18 CONECT S2 2 C15 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 N1 S1 C6 CONECT C13 4 S1 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 N2 S2 C14 H15 CONECT C16 4 S2 C17 H16 H16A CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H18 H18A H18B CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H161 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H161 1 O21 END HET 488 37 HETSYN 488 Pyochelin HETNAM 488 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thi HETNAM 2 488 azol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid FORMUL 488 C14 H16 N2 O3 S2 RESIDUE 48B 49 CONECT F23 1 C17 CONECT C17 3 F23 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N24 N21 CONECT N24 3 C20 C30 HN24 CONECT C30 3 N24 C29 C25 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 HO31 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 H25 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N16 CONECT N16 3 C22 C11 HN16 CONECT C11 3 N16 C10 C12 CONECT C10 3 C11 C15 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N9 CONECT C15 3 C10 C14 H15 CONECT N9 3 C14 C7 HN9 CONECT C7 3 N9 O8 C4 CONECT O8 1 C7 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 CL1 C6 CONECT CL1 1 C5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H18 1 C18 CONECT HN24 1 N24 CONECT H29 1 C29 CONECT H28 1 C28 CONECT HO31 1 O31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 48B 49 HETNAM 48B 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyri HETNAM 2 48B midin-4-yl}amino)phenyl]benzamide FORMUL 48B C23 H17 Cl1 F1 N5 O2 RESIDUE 48D 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 C11 H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C2 C19 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET 48D 48 HETNAM 48D (4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot HETNAM 2 48D etradeca-4,9-dien-1-one FORMUL 48D C17 H28 O3 RESIDUE 48K 49 CONECT S 4 O1 N2 O2 C5 CONECT C1 4 H1 H1A H1B N1 CONECT O1 1 S CONECT C2 4 H2 H2A H2B N1 CONECT N2 3 S C4 HN2 CONECT O2 1 S CONECT C3 4 C4 H3 H3A N1 CONECT N3 3 C8 C9 HN3 CONECT O3 1 C11 CONECT C4 4 N2 C3 H4 H4A CONECT N4 3 C11 C12 HN4 CONECT C5 3 S C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 C18 CONECT C9 3 N3 C10 H9 CONECT C10 3 C9 C11 C17 CONECT C11 3 O3 N4 C10 CONECT C12 3 N4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C10 C12 C16 CONECT C18 3 C8 C19 H18 CONECT C19 3 C5 C18 H19 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT N1 3 C1 C2 C3 END HET 48K 49 HETNAM 48K N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3 HETNAM 2 48K H-indol-3-ylidene)methyl]amino}benzenesulfonamide FORMUL 48K C19 H22 N4 O3 S1 RESIDUE 48T 62 CONECT N1 3 CA1 H11N H12N CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT O12 1 C1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C13 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CE4 3 CZ4 CD4 HE4 CONECT CD4 3 CE4 CG4 HD4 CONECT CG4 3 CD4 CB4 HG4 CONECT CB4 3 CG4 CH4 HB4 CONECT CH4 3 CZ4 CB4 CH5 CONECT CH5 3 CH4 CB5 CZ5 CONECT CB5 3 CH5 CG5 HB5 CONECT CG5 3 CB5 CD5 HG5 CONECT CD5 3 CG5 CE5 C14 CONECT CE5 3 CD5 CZ5 HE5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT O5 1 C14 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT C13 4 SG2 C14 H131 H132 CONECT O31 1 C3 CONECT C14 3 CD5 O5 C13 CONECT O32 2 C3 H32 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H11 1 O11 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HB4 1 CB4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HB5 1 CB5 CONECT HE5 1 CE5 CONECT HG5 1 CG5 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET 48T 62 HETNAM 48T L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cyste HETNAM 2 48T inylglycine FORMUL 48T C24 H27 N3 O7 S1 RESIDUE 48Z 24 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 SP3 CONECT C1 4 O1 C2 O4 H10 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT SP3 2 P HSP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT HOP2 1 OP2 CONECT HSP3 1 SP3 CONECT HO1 1 O1 CONECT H10 1 C1 END HET 48Z 24 HETSYN 48Z Inhibitor CZ-48 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 48Z otinamide mononucleotide, bound form HETNAM 48Z 2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuran HETNAM 2 48Z ose FORMUL 48Z C5 H10 F1 O6 P1 S1 RESIDUE 492 21 CONECT N18 3 C17 HN18 HN1A CONECT C17 4 N18 C8 H17 H17A CONECT C8 3 C17 S7 C9 CONECT S7 2 C8 C6 CONECT C6 3 S7 C10 C1 CONECT C10 3 C6 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C1 3 C6 S2 C5 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 492 21 HETSYN 492 (5-thiophen-2-ylthiophen-2-yl)methylamine HETNAM 492 1-(2,2'-bithiophen-5-yl)methanamine FORMUL 492 C9 H9 N1 S2 RESIDUE 493 81 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O28 CONECT C4 3 C3 C5 P71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 C8 O28 H71 H72A CONECT C8 3 C7 O79 O80 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 N13 H10 CONECT C11 3 C10 N12 O17 CONECT N12 3 C11 C18 H12 CONECT N13 3 C10 C14 H13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H151 H152 H153 CONECT O16 1 C14 CONECT O17 1 C11 CONECT C18 4 N12 C19 C24 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C25 CONECT C24 3 C18 N23 O27 CONECT C25 4 N23 C26 H251 H252 CONECT C26 3 C25 C49 C53 CONECT O27 1 C24 CONECT O28 2 C3 C7 CONECT C49 3 C26 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 C58 CONECT C52 3 C51 C53 H52 CONECT C53 3 C26 C52 H53 CONECT C58 3 C51 C59 C63 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C58 C62 H63 CONECT P71 4 C4 O72 O73 O74 CONECT O72 2 P71 H72 CONECT O73 1 P71 CONECT O74 2 P71 H74 CONECT O79 2 C8 H79 CONECT O80 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72A 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 xxCONECT H72 1 O72 xxCONECT H74 1 O74 CONECT H79 1 O79 END HET 493 81 HETSYN 493 RU85493 HETNAM 493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN HETNAM 2 493 -3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID FORMUL 493 C32 H36 N3 O9 P1 RESIDUE 494 45 CONECT C00 3 C01 C05 H1 CONECT C01 3 C00 C02 CL7 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT CL7 1 C01 CONECT O0A 2 C04 C0C CONECT O0B 2 C05 C0O CONECT C0C 3 O0A C0D C0H CONECT C0D 3 C0C C0E H4 CONECT C0E 3 C0D C0F CL0 CONECT C0F 3 C0E C0G H5 CONECT C0G 3 C0F C0H C0M CONECT C0H 3 C0C C0G H6 CONECT CL0 1 C0E CONECT C0M 3 C0G C15 H7 CONECT C0O 4 O0B C0P H8 H9 CONECT C0P 4 C0O N0S H10 H11 CONECT N0S 3 C0P C0V C0Z CONECT C0V 3 N0S N0W O10 CONECT N0W 3 C0V C0X H12 CONECT C0X 3 N0W C0Y O12 CONECT C0Y 3 C0X C0Z H13 CONECT C0Z 3 N0S C0Y H14 CONECT O10 1 C0V CONECT O12 1 C0X CONECT C15 3 C0M C17 H15 CONECT C17 2 C15 N19 CONECT N19 1 C17 CONECT H1 1 C00 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C0D CONECT H5 1 C0F CONECT H6 1 C0H CONECT H7 1 C0M CONECT H8 1 C0O CONECT H9 1 C0O CONECT H10 1 C0P CONECT H11 1 C0P CONECT H12 1 N0W CONECT H13 1 C0Y CONECT H14 1 C0Z CONECT H15 1 C15 END HET 494 45 HETNAM 494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydr HETNAM 2 494 opyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenit HETNAM 3 494 rile FORMUL 494 C21 H15 Cl2 N3 O4 RESIDUE 495 17 CONECT CL 1 C8 CONECT C8 3 CL N2 C5 CONECT N2 2 C8 N1 CONECT N1 3 N2 C7 H1 CONECT C7 3 N1 O C6 CONECT O 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C8 C6 C4 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C5 C3 H5 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 END HET 495 17 HETNAM 495 4-chlorophthalazin-1(2H)-one FORMUL 495 C8 H5 Cl1 N2 O1 RESIDUE 496 44 CONECT O1 1 C2 CONECT C2 3 O1 N3 C4 CONECT N3 3 C2 H1 H2 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 C10 H3 H4 CONECT C10 4 C6 C9 H5 H6 CONECT C9 4 C10 C8 H7 H8 CONECT C8 4 C9 C7 H9 H10 CONECT C7 3 C5 C8 S11 CONECT S11 2 C7 C12 CONECT C12 3 C4 S11 N13 CONECT N13 3 C12 C14 H11 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 N17 H12 H13 CONECT N17 3 C16 C24 N18 CONECT C24 3 N17 C25 H14 CONECT C25 3 C24 C26 C19 CONECT C26 4 C25 O29 H15 H16 CONECT O29 2 C26 H17 CONECT C19 3 C25 N18 C20 CONECT N18 2 N17 C19 CONECT C20 4 C19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 N13 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 O29 END HET 496 44 HETNAM 496 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1 HETNAM 2 496 -yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3 HETNAM 3 496 -carboxamide FORMUL 496 C16 H17 F3 N4 O3 S1 RESIDUE 497 52 CONECT C47 4 C45 H471 H472 H473 CONECT C45 4 C47 C39 H451 H452 CONECT C39 4 C45 C38 C27 H39 CONECT C38 4 C39 N37 H381 H382 CONECT N37 3 C38 C36 H37 CONECT C36 4 N37 C26 H361 H362 CONECT C26 3 C36 C27 C25 CONECT C27 3 C39 C26 C28 CONECT C28 3 C27 C22 H28 CONECT C22 3 C28 N21 C24 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O23 C11 CONECT O23 1 C20 CONECT C11 3 C20 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C17 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C11 C3 H10 CONECT C17 3 C6 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C17 H19 CONECT C24 3 C22 C25 H24 CONECT C25 3 C26 C24 H25 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 N37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H28 1 C28 CONECT H21 1 N21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H19 1 N19 CONECT H24 1 C24 CONECT H25 1 C25 END HET 497 52 HETSYN 497 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAM HETSYN 2 497 YL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYD HETNAM 2 497 ROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE FORMUL 497 C23 H24 N4 O1 RESIDUE 498 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT S7 4 C3 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 HN10 HN1A CONECT N11 3 C6 C12 N15 CONECT C12 3 N11 C13 C19 CONECT C13 3 C12 N14 H13 CONECT C14 4 RU1 C15 C18 H14 CONECT N14 2 C13 N15 CONECT C15 3 RU1 C14 C16 CONECT N15 2 N11 N14 CONECT C16 3 RU1 C15 C17 CONECT C17 3 RU1 C16 C18 CONECT C18 3 RU1 C14 C17 CONECT C19 4 RU1 C12 C20 C23 CONECT C20 3 RU1 C19 C21 CONECT C21 3 RU1 C20 C22 CONECT C22 3 RU1 C21 C23 CONECT C23 3 RU1 C19 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 END HET 498 34 HETNAM 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 498 ide FORMUL 498 C18 H8 N4 O2 Ru1 S1 RESIDUE 49A 39 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT N4 3 C4 HN41 HN42 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 HN91 HN92 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET 49A 39 HETNAM 49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACI HETNAM 2 49A D FORMUL 49A C11 H19 N3 O6 RESIDUE 49U 57 CONECT C47 4 C45 C48 H47 H47A CONECT C45 4 C47 C44 H45 H45A CONECT C44 4 C45 C49 C21 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C47 C49 H48 H48A CONECT C21 4 C44 C5 H21 H21A CONECT C5 4 C21 C14 H5 H5A CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C9 C27 CONECT C9 3 C28 N46 N47 CONECT N46 2 C9 HN46 CONECT N47 3 C9 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 49U 57 HETNAM 49U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl HETNAM 2 49U )pyrrolidine-2-carboxamide FORMUL 49U C21 H30 N4 O2 RESIDUE 4A2 50 CONECT FAA 1 CAC CONECT CAC 4 FAA FAB FAG CAD CONECT FAB 1 CAC CONECT FAG 1 CAC CONECT CAD 3 CAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAF CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAD CAJ CAH CONECT CAH 4 CAI NAP HAH1 HAH2 CONECT NAP 3 CAH CAO CBA CONECT CAO 3 NAP CAN CAY CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAN CAW HAM CONECT CAW 3 CAM CAV CAX CONECT CAV 3 CAW OAL OBG CONECT OAL 2 CAV HAL CONECT OBG 1 CAV CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAO CAX NAZ CONECT NAZ 3 CAY CBA HAZ CONECT CBA 3 NAP NAZ NBB CONECT NBB 2 CBA CBC CONECT CBC 3 NBB CBD CAQ CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD FBF CAS CONECT FBF 1 CBE CONECT CAS 3 CBE OAT CAR CONECT OAT 2 CAS CAU CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CBC CAR HAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAX 1 CAX CONECT HAL 1 OAL CONECT HAZ 1 NAZ CONECT HBD 1 CBD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU END HET 4A2 50 HETNAM 4A2 (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifl HETNAM 2 4A2 uoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic HETNAM 3 4A2 acid FORMUL 4A2 C23 H17 F4 N3 O3 RESIDUE 4A3 18 CONECT C3 3 C2 C4 H3 CONECT C5 3 C8 C4 C6 CONECT C8 3 C5 O10 O11 CONECT O9 2 C7 HO9 CONECT C2 3 C3 C7 N1 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 O9 C2 C6 CONECT O10 1 C8 CONECT O11 2 C8 HO11 CONECT N1 3 C2 HN11 HN12 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 4A3 18 HETNAM 4A3 4-AMINO-3-HYDROXYBENZOIC ACID FORMUL 4A3 C7 H7 N1 O3 RESIDUE 4AA 18 CONECT OAB 2 CAH HAB CONECT CAH 3 OAB OAC CAL CONECT OAC 1 CAH CONECT CAL 3 CAH CAG CAI CONECT CAG 3 CAL CAF HAG CONECT CAF 3 CAG CAJ HAF CONECT CAJ 3 CAF CLAE CAK CONECT CLAE 1 CAJ CONECT CAK 3 CAJ OAD CAI CONECT OAD 2 CAK HAD CONECT CAI 3 CAL CAK NAA CONECT NAA 3 CAI HAA1 HAA2 CONECT HAB 1 OAB CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAD 1 OAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 4AA 18 HETSYN 4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID HETNAM 4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID FORMUL 4AA C7 H6 Cl1 N1 O3 RESIDUE 4AB 33 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H22 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 NH4 C4A CONECT NH4 3 C4 HH41 HH42 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 H5 CONECT N8 3 C8A C7 H8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 H9O1 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H113 H112 H111 CONECT O10 2 C10 H1O1 CONECT H22 1 N2 CONECT H21 1 N2 CONECT HH41 1 NH4 CONECT HH42 1 NH4 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H9O1 1 O9 CONECT H10 1 C10 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H1O1 1 O10 END HET 4AB 33 HETSYN 4AB 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN HETNAM 4AB 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHY HETNAM 2 4AB DROPTERIDINE FORMUL 4AB C9 H16 N6 O2 RESIDUE 4AC 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 N4 O7 CM7 CONECT O7 1 C7 CONECT CM7 4 C7 HM71 HM72 HM73 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 END HET 4AC 40 HETNAM 4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4AC C11 H16 N3 O9 P1 RESIDUE 4AD 52 CONECT O2P 1 P CONECT P 4 O2P O1P O3P O5' CONECT O1P 2 P HOP1 CONECT O3P 2 P C CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 xxCONECT HOP1 1 O1P CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET 4AD 52 HETSYN 4AD ASNAMP HETNAM 4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSP HETNAM 2 4AD HATE FORMUL 4AD C14 H21 N7 O9 P1 1+ RESIDUE 4AF 28 CONECT C11 4 C8 H111 H112 H113 CONECT C8 3 C11 O2 C7 CONECT O2 1 C8 CONECT C7 3 C8 C9 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C4 H10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C10 C5 C3 CONECT C3 4 C4 C1 H31 H32 CONECT C1 4 C3 C2 N H1 CONECT C2 3 C1 OX1 O CONECT OX1 2 C2 HX1 CONECT O 1 C2 CONECT N 3 C1 HN1 HN2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HX1 1 OX1 CONECT HN1 1 N CONECT HN2 1 N END HET 4AF 28 HETSYN 4AF P-ACETYLPHENYLALANINE HETNAM 4AF 4-ACETYL-L-PHENYLALANINE FORMUL 4AF C11 H13 N1 O3 RESIDUE 4AG 108 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O17 O39 CONECT O17 2 C16 C18 CONECT C18 4 O17 C6 H181 H182 CONECT C20 4 C6 O8 H201 H202 CONECT O21 2 C22 C6 CONECT C22 3 O21 C23 O38 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 1 C22 CONECT C6 4 C18 C20 O21 H6 CONECT O39 1 C16 CONECT O8 2 C20 H8 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H8 1 O8 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 4AG 108 HETSYN 4AG SN-1,2-DIPALMITOYL DIACYLGLYCEROL HETNAM 4AG (2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE FORMUL 4AG C35 H68 O5 RESIDUE 4AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C95 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C81 C94 C96 CONECT C96 3 C95 N97 H96 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H96 1 C96 CONECT H98 1 C98 END HET 4AH 95 HETNAM 4AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 4AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 4AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 4AH ACID METHYL ESTER FORMUL 4AH C39 H45 N5 O6 RESIDUE 4AL 21 CONECT C 4 O C1 H HA CONECT N 3 C7 HN HNA CONECT O 2 C HO CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 N C4 H7 H7A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 4AL 21 HETNAM 4AL [4-(aminomethyl)phenyl]methanol FORMUL 4AL C8 H11 N1 O1 RESIDUE 4AM 38 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 H5N CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 H7O CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 H8O CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT HOB1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H5N 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7O 1 O7 CONECT H8 1 C8 CONECT H8O 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET 4AM 38 HETNAM 4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAMINIC ACID FORMUL 4AM C11 H18 N2 O7 RESIDUE 4AN 24 CONECT C1A 3 O1A C1 N9 CONECT O1A 1 C1A CONECT C1 3 C1A C2 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C10 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A C9 CONECT C8A 3 C8 O8A N9 CONECT O8A 1 C8A CONECT N9 3 C1A C8A HN9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN9 1 N9 END HET 4AN 24 HETSYN 4AN 4-AMINO-1,8-NAPHTHALIMIDE HETNAM 4AN 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE FORMUL 4AN C12 H8 N2 O2 RESIDUE 4AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N4 3 C4 HN41 HN42 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 4AP 14 HETNAM 4AP 4-AMINOPYRIDINE FORMUL 4AP C5 H7 N2 1+ RESIDUE 4AR 48 CONECT N1 3 C1 H H2 CONECT C1 4 N1 C2 C3 HA CONECT C2 3 C1 O1 C7 CONECT O1 1 C2 CONECT C3 4 C1 C4 HB2 HB3 CONECT C4 4 C3 C5 HG2 HG3 CONECT C5 4 C4 N2 HD2 HD3 CONECT N2 3 C5 C6 HE CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 HH11 HH12 CONECT N4 3 C6 HH21 HH22 CONECT C7 4 C2 O2 H15 H16 CONECT O2 2 C7 C8 CONECT C8 3 O2 C9 O3 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H17 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C9 C13 C16 CONECT O3 1 C8 CONECT C15 4 C10 H20 H21 H22 CONECT C16 4 C14 H23 H24 H25 CONECT H 1 N1 CONECT H2 1 N1 CONECT HA 1 C1 CONECT HB2 1 C3 CONECT HB3 1 C3 CONECT HG2 1 C4 CONECT HG3 1 C4 CONECT HD2 1 C5 CONECT HD3 1 C5 CONECT HE 1 N2 CONECT HH11 1 N3 CONECT HH12 1 N3 CONECT HH21 1 N4 CONECT HH22 1 N4 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C16 END HET 4AR 48 HETNAM 4AR amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxoh HETNAM 2 4AR exyl}amino)methaniminium FORMUL 4AR C16 H25 N4 O3 1+ RESIDUE 4AT 19 CONECT C 3 O1 O2 CA CONECT O1 1 C CONECT O2 2 C HO2 CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB C1A HG1 HG2 CONECT C2A 4 C1A H2A1 H2A2 H2A3 CONECT C1A 3 CG C2A OAC CONECT OAC 1 C1A CONECT HO2 1 O2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A END HET 4AT 19 HETSYN 4AT 4-ACETYLBUTYRIC ACID HETNAM 4AT 5-OXOHEXANOIC ACID FORMUL 4AT C6 H10 O3 RESIDUE 4AU 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C8 3 N17 C10 N9 CONECT N17 3 C3 C8 H26 CONECT C10 3 C8 C11 O16 CONECT C11 3 C10 C12 N7 CONECT C12 3 C11 C13 H23 CONECT C13 3 C12 C14 H24 CONECT C14 3 C13 N7 H25 CONECT N7 3 C11 C14 H21 CONECT N9 2 C4 C8 CONECT O16 1 C10 CONECT H21 1 N7 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 N17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET 4AU 25 HETNAM 4AU 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone FORMUL 4AU C12 H9 N3 O1 RESIDUE 4AW 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 NE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE3 2 CD2 CZ3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 NE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4AW 26 HETNAM 4AW 4-AZATRYPTOPHAN FORMUL 4AW C10 H11 N3 O2 RESIDUE 4AX 13 CONECT OG 1 C3 CONECT O 2 NXT CB CONECT N 3 CA H HN2 CONECT NXT 3 O C3 HXT CONECT CA 4 N CB C3 HA CONECT CB 4 O CA HB1 HB2 CONECT C3 3 OG NXT CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 NXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB END HET 4AX 13 HETNAM 4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE FORMUL 4AX C3 H6 N2 O2 RESIDUE 4AZ 20 CONECT C 3 O C1 OXT CONECT O 2 C HO CONECT C1 3 C C2 C6 CONECT N1 3 C7 HN1 HN1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 N1 C4 H7 H7A CONECT OXT 1 C CONECT HO 1 O CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 4AZ 20 HETNAM 4AZ 4-(aminomethyl)benzoic acid FORMUL 4AZ C8 H9 N1 O2 RESIDUE 4B0 24 CONECT OAA 2 CAF HOAA CONECT BRAB 1 CAK CONECT BRAC 1 CAL CONECT BRAD 1 CAM CONECT BRAE 1 CAN CONECT CAF 4 OAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG NAQ HAH HAHA CONECT NAI 2 NAJ CAO CONECT NAJ 2 NAI NAQ CONECT CAK 3BRAB CAL CAM CONECT CAL 3BRAC CAK CAN CONECT CAM 3BRAD CAK CAO CONECT CAN 3BRAE CAL CAP CONECT CAO 3 NAI CAM CAP CONECT CAP 3 CAN CAO NAQ CONECT NAQ 3 CAH NAJ CAP CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET 4B0 24 HETNAM 4B0 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol FORMUL 4B0 C9 H7 Br4 N3 O1 RESIDUE 4B3 59 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR1 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR1 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N27 3 C11 C28 HN27 CONECT C28 4 N27 C30 C34 H28 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 C42 C46 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C50 C54 CONECT C34 4 C28 C33 H341 H342 CONECT C42 4 C31 H421 H422 H423 CONECT C46 4 C31 H461 H462 H463 CONECT C50 4 C33 H501 H502 H503 CONECT C54 4 C33 H541 H542 H543 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET 4B3 59 HETNAM 4B3 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCY HETNAM 2 4B3 CLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID FORMUL 4B3 C23 H28 Br1 N1 O5 S1 RESIDUE 4BA 29 CONECT N4C 3 C5C C7D HN4 CONECT C5C 4 N4C C6C H15 H25 CONECT C6C 4 C5C C7C H16 H26 CONECT C7C 3 C6C O8C O9C CONECT O8C 2 C7C HO8 CONECT O9C 1 C7C CONECT C1D 3 C2D C6D C7D CONECT C2D 3 C1D C3D HC2 CONECT C3D 3 C2D C4D HC3 CONECT C4D 3 C3D C5D C CONECT C5D 3 C4D C6D HC5 CONECT C6D 3 C1D C5D HC6 CONECT C7D 4 N4C C1D H17 H27 CONECT C 3 C4D O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HN4 1 N4C CONECT H15 1 C5C CONECT H25 1 C5C CONECT H16 1 C6C CONECT H26 1 C6C CONECT HO8 1 O8C CONECT HC2 1 C2D CONECT HC3 1 C3D CONECT HC5 1 C5D CONECT HC6 1 C6D CONECT H17 1 C7D CONECT H27 1 C7D CONECT HO2 1 O2 END HET 4BA 29 HETNAM 4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID FORMUL 4BA C11 H13 N1 O4 RESIDUE 4BB 43 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAY 4 CAA CAB CAC CAW CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAW 3 CAY CAM CAL CONECT CAM 3 CAW CAK HAM CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAW CAJ HAL CONECT CAJ 3 CAL CAS HAJ CONECT CAS 3 CAK CAJ CAQ CONECT CAQ 3 CAS OAD NAP CONECT OAD 1 CAQ CONECT NAP 3 CAQ NAO HNAP CONECT NAO 2 NAP CAI CONECT CAI 3 NAO CAT HAI CONECT CAT 3 CAI CAN CAV CONECT CAN 3 CAT CAR HAN CONECT CAR 3 CAN BRAG CAU CONECT BRAG 1 CAR CONECT CAU 3 CAR OAE CAX CONECT OAE 2 CAU HOAE CONECT CAX 3 CAU BRAH CAV CONECT BRAH 1 CAX CONECT CAV 3 CAT CAX OAF CONECT OAF 2 CAV HOAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HNAP 1 NAP CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAE 1 OAE CONECT HOAF 1 OAF END HET 4BB 43 HETNAM 4BB 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl) HETNAM 2 4BB methylidene]benzohydrazide FORMUL 4BB C18 H18 Br2 N2 O3 RESIDUE 4BC 43 CONECT C15 3 C12 C8 H15 CONECT C12 3 C15 O17 C16 CONECT O17 2 C12 C19 CONECT C19 4 O17 O18 H191 H192 CONECT O18 2 C19 C16 CONECT C16 3 C12 O18 C22 CONECT C22 3 C16 C20 H22 CONECT C20 3 C22 C8 H20 CONECT C8 3 C15 C20 C4 CONECT C4 3 C8 C1 C2 CONECT C1 3 C4 C7 N5 CONECT C7 3 C1 O21 O23 CONECT O21 2 C7 H21 CONECT O23 1 C7 CONECT N5 3 C1 N3 HN5 CONECT C2 3 C4 N3 C6 CONECT N3 2 N5 C2 CONECT C6 3 C2 C10 C9 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C26 C13 CONECT C26 4 C14 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C13 3 C14 O25 C11 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H21 1 O21 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 O25 CONECT H11 1 C11 CONECT H24 1 O24 END HET 4BC 43 HETNAM 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL HETNAM 2 4BC )-2H-PYRAZOLE-3-CARBOXYLIC ACID FORMUL 4BC C19 H16 N2 O6 RESIDUE 4BD 48 CONECT PA 4 O1A O2A C3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT C3A 4 PA F1A F2A PB CONECT F1A 1 C3A CONECT F2A 1 C3A CONECT O5' 2 PA C5' CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M H5MA H5MB CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B xxCONECT HO1G 1 O1G xxCONECT HO3G 1 O3G CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 4BD 48 HETNAM 4BD 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl HETNAM 2 4BD ]methyl}(hydroxy)phosphoryl]thymidine FORMUL 4BD C11 H17 F2 N2 O13 P3 RESIDUE 4BE 31 CONECT CAJ 3 CAH CAU HAJ CONECT CAH 3 CAJ CAP HAH CONECT CAP 3 CAH BRAD CAI CONECT BRAD 1 CAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAU HAK CONECT CAU 3 CAJ CAK CAO CONECT CAO 3 CAU OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAT HAG CONECT CAT 3 CAG CAL CAS CONECT CAL 3 CAT CAQ HAL CONECT CAQ 3 CAL BRAE CAR CONECT BRAE 1 CAQ CONECT CAR 3 CAQ OAB CAV CONECT OAB 2 CAR HOAB CONECT CAV 3 CAR BRAF CAS CONECT BRAF 1 CAV CONECT CAS 3 CAT CAV OAC CONECT OAC 2 CAS HOAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 4BE 31 HETNAM 4BE 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy HETNAM 2 4BE lidene]benzohydrazide FORMUL 4BE C14 H9 Br3 N2 O3 RESIDUE 4BF 23 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 BR CE2 CONECT BR 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HCA CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HT1 CONECT O 1 C CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HT1 1 OXT END HET 4BF 23 HETSYN 4BF P-BROMO-L-PHENYLALANINE HETNAM 4BF 4-BROMO-L-PHENYLALANINE FORMUL 4BF C9 H10 Br1 N1 O2 RESIDUE 4BG 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C12 C10 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C14 H11 CONECT C14 3 C13 C11 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N19 H18 H18A CONECT N19 3 C18 HN19 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 END HET 4BG 35 HETSYN 4BG 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide HETNAM 4BG N-[4-(benzyloxy)phenyl]glycinamide FORMUL 4BG C15 H16 N2 O2 RESIDUE 4BH 35 CONECT CL 1 C1 CONECT C1 3 CL C2 C5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C6 CONECT O4 2 C4 H4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 N1 C9 CONECT N1 3 C7 N2 H1 CONECT N2 2 N1 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C7 C8 N3 CONECT N3 3 C9 C11 C15 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 N4 H141 H142 CONECT N4 3 C12 C14 HA CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N4 END HET 4BH 35 HETNAM 4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1, HETNAM 2 4BH 3-DIOL FORMUL 4BH C13 H15 Cl1 N4 O2 RESIDUE 4BL 22 CONECT C1 3 N2 C3 C5 CONECT N2 3 C1 C4 HN2 CONECT C3 3 C1 C6 H3 CONECT C4 3 N2 C6 C7 CONECT C5 3 C1 O8 O10 CONECT C6 3 C3 C4 C9 CONECT C7 3 C4 C11 H7 CONECT O8 2 C5 HO8 CONECT C9 3 C6 C12 H9 CONECT O10 1 C5 CONECT C11 3 C7 C12 C13 CONECT C12 3 C9 C11 H12 CONECT C13 4 C11 H13 H13A H13B CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2 1 N2 END HET 4BL 22 HETNAM 4BL 6-methyl-1H-indole-2-carboxylic acid FORMUL 4BL C10 H9 N1 O2 RESIDUE 4BM 40 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 I23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F24 CONECT N07 3 C01 C08 HN07 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F26 CONECT C13 3 C08 C12 F25 CONECT C14 3 C09 N15 O16 CONECT N15 3 C14 O17 HN15 CONECT O16 1 C14 CONECT O17 2 N15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 O22 H20 H20A CONECT O21 2 C19 HO21 CONECT O22 2 C20 HO22 CONECT I23 1 C04 CONECT F24 1 C06 CONECT F25 1 C13 CONECT F26 1 C12 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HN07 1 N07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 END HET 4BM 40 HETNAM 4BM N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fl HETNAM 2 4BM uoro-4-iodophenyl)amino]benzamide FORMUL 4BM C16 H14 F3 I1 N2 O4 RESIDUE 4BO 41 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C24 3 C23 C19 H24 CONECT C11 3 C12 C16 N9 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT O1 1 C2 CONECT C2 3 O1 C4 O3 CONECT C4 4 C2 C5 H4 H4A CONECT C7 3 C5 N9 O8 CONECT C5 4 C4 C7 N6 H5 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 O17 H18 H18A CONECT O17 2 C14 C18 CONECT C16 3 C11 C15 H16 CONECT N9 3 C11 C7 HN9 CONECT O8 1 C7 CONECT N6 3 C5 HN6 HN6A CONECT O3 2 C2 HO3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT HN9 1 N9 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HO3 1 O3 END HET 4BO 41 HETNAM 4BO (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]buta HETNAM 2 4BO noic acid FORMUL 4BO C17 H18 N2 O4 RESIDUE 4BP 28 CONECT C12 4 C11 H1 H2 BR2 CONECT C11 3 C12 C10 C13 CONECT C10 3 C11 C09 H4 CONECT C09 3 C10 C08 H5 CONECT C13 3 C11 C14 H6 CONECT C14 3 C13 C08 H7 CONECT C08 3 C09 C14 C05 CONECT C05 3 C08 C04 C06 CONECT C04 3 C05 C03 H8 CONECT C03 3 C04 C02 H9 CONECT C06 3 C05 C07 H10 CONECT C07 3 C06 C02 H11 CONECT C02 3 C03 C07 C01 CONECT C01 4 C02 H12 H13 BR1 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H4 1 C10 CONECT H5 1 C09 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C04 CONECT H9 1 C03 CONECT H10 1 C06 CONECT H11 1 C07 CONECT H12 1 C01 CONECT H13 1 C01 CONECT BR1 1 C01 CONECT BR2 1 C12 END HET 4BP 28 HETNAM 4BP 4,4'-bis(bromomethyl)biphenyl FORMUL 4BP C14 H12 Br2 RESIDUE 4BQ 44 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C19 CONECT C19 4 C20 O18 H19 H19A CONECT O18 2 C19 C15 CONECT C15 3 O18 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 N10 CONECT N10 3 C12 C8 HN10 CONECT C8 3 N10 O9 C7 CONECT O9 1 C8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C4 H6 H6A CONECT C4 4 C6 C2 N5 H4 CONECT C2 3 C4 O3 O1 CONECT O3 1 C2 CONECT O1 2 C2 HO1 CONECT N5 3 C4 HN5 HN5A CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 4BQ 44 HETSYN 4BQ N-[4-(phenylmethoxy)phenyl]-L-glutamine HETNAM 4BQ (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pent HETNAM 2 4BQ anoic acid FORMUL 4BQ C18 H20 N2 O4 RESIDUE 4BR 25 CONECT CA1 3 CB1 CB2 HA1 CONECT CB1 3 CA1 CG1 HB1 CONECT CG1 3 CB1 CD CH2 CONECT CD 3 CG1 CG2 HD CONECT CG2 3 CD CB2 HG2 CONECT CB2 3 CA1 CG2 O CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 HZ21 HZ22 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT CH2 4 CG1 HH21 HH22 HH23 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HD 1 CD CONECT HG2 1 CG2 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HP1 1 P END HET 4BR 25 HETNAM 4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE FORMUL 4BR C9 H12 O3 P1 1- RESIDUE 4BS 41 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C9 HN7 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 4BS 41 HETNAM 4BS 4-amino-N-[4-(benzyloxy)phenyl]butanamide FORMUL 4BS C17 H20 N2 O2 RESIDUE 4BT 36 CONECT CA 4 CB S HCA1 HCA2 CONECT CB 4 CA C1 HCB1 HCB2 CONECT C4 3 C5 C3 CD CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C1 H61 CONECT C1 3 CB C6 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C4 C2 H31 CONECT CD 4 C4 CC HCD1 HCD2 CONECT CC 4 CD S' HCC1 HCC2 CONECT N1' 3 C' H1'1 H1'2 CONECT C' 3 N1' S' N2' CONECT S' 2 CC C' CONECT N2' 2 C' HN2' CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 CA C CONECT N2 2 C HN21 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT H51 1 C5 CONECT H61 1 C6 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN2' 1 N2' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 END HET 4BT 36 HETSYN 4BT S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA HETNAM 4BT 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}- HETNAM 2 4BT ISOTHIOUREA FORMUL 4BT C12 H18 N4 S2 RESIDUE 4BU 48 CONECT O9 1 C8 CONECT C8 3 O9 C7 N10 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C4 H6 H6A CONECT C4 4 C6 N5 C2 H4 CONECT N5 3 C4 HN5 HN5A CONECT C2 3 C4 O3 O1 CONECT O3 1 C2 CONECT O1 2 C2 HO1 CONECT N10 3 C8 C12 HN10 CONECT C12 3 N10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C15 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 4 C19 O21 C23 H20 CONECT O21 2 C20 HO21 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HO1 1 O1 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 4BU 48 HETNAM 4BU (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phen HETNAM 2 4BU yl]amino]-5-oxo-pentanoic acid FORMUL 4BU C19 H22 N2 O5 RESIDUE 4BX 24 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C6 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO14 1 O14 CONECT HN5 1 N5 END HET 4BX 24 HETNAM 4BX 3-(1H-benzimidazol-2-yl)propanoic acid FORMUL 4BX C10 H10 N2 O2 RESIDUE 4BY 22 CONECT C1 3 N2 C3 C6 CONECT N2 3 C1 C5 HN2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N2 C4 C9 CONECT C6 3 C1 O8 O10 CONECT C7 3 C4 C11 H7 CONECT O8 1 C6 CONECT C9 3 C5 C12 H9 CONECT O10 2 C6 HO10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C9 C11 H12 CONECT C13 4 C11 H13 H13A H13B CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2 1 N2 END HET 4BY 22 HETNAM 4BY 5-methyl-1H-indole-2-carboxylic acid FORMUL 4BY C10 H9 N1 O2 RESIDUE 4BZ 21 CONECT OA 2 CB HA CONECT CB 4 OA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 3 CZ NQ1 NQ2 CONECT NQ1 3 CH HQ11 HQ12 CONECT NQ2 2 CH HQ21 CONECT HA 1 OA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HQ11 1 NQ1 CONECT HQ12 1 NQ1 CONECT HQ21 1 NQ2 END HET 4BZ 21 HETNAM 4BZ 4-(HYDROXYMETHYL)BENZAMIDINE FORMUL 4BZ C8 H10 N2 O1 RESIDUE 4C0 44 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 N12 C23 H11 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C11 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 HO25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO25 1 O25 CONECT HN7 1 N7 END HET 4C0 44 HETSYN 4C0 (R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamin HETSYN 2 4C0 o)-propionic acid HETNAM 4C0 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanin HETNAM 2 4C0 e FORMUL 4C0 C19 H19 N3 O3 RESIDUE 4CA 98 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1B CONECT C1B 4 S1P C2B H11 H12 CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B HO2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1B CONECT H12 1 C1B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B END HET 4CA 98 HETNAM 4CA 4-HYDROXYBENZYL COENZYME A FORMUL 4CA C28 H42 N7 O17 P3 S1 RESIDUE 4CB 19 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CX CP5 CONECT CX 3 CP4 OX1 OX2 CONECT OX1 2 CX HOX1 CONECT OX2 1 CX CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HOX1 1 OX1 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET 4CB 19 HETNAM 4CB 4-CARBOXYPHENYLBORONIC ACID FORMUL 4CB C7 H7 B1 O4 RESIDUE 4CD 41 CONECT N1 3 C4 C3 C18 CONECT C4 4 N1 C5 C1 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 C11 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 O2 CONECT C17 3 C12 C16 O1 CONECT C1 4 C4 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 N1 C2 H3 H3A CONECT C9 3 C8 C10 H9 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C13 C17 C18 CONECT C14 3 C13 C15 CL1 CONECT C16 3 C15 C17 H16 CONECT O1 2 C17 HO1 CONECT O2 2 C15 HO2 CONECT C18 3 N1 C12 O3 CONECT O3 1 C18 CONECT CL1 1 C14 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET 4CD 41 HETNAM 4CD 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]car HETNAM 2 4CD bonyl}benzene-1,3-diol FORMUL 4CD C18 H18 Cl1 N1 O3 RESIDUE 4CF 24 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 2 N1 CZ CONECT N1 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 C1 CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOXT 1 OXT END HET 4CF 24 HETNAM 4CF 4-cyano-L-phenylalanine FORMUL 4CF C10 H10 N2 O2 RESIDUE 4CH 13 CONECT CL9 1 C4 CONECT C4 3 CL9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 HO7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT H3 1 C3 END HET 4CH 13 HETNAM 4CH 4-chlorophenol FORMUL 4CH C6 H5 Cl1 O1 RESIDUE 4CK 33 CONECT N1 3 N2 CAS HN1 CONECT N2 2 N1 CAR CONECT N3 3 CAO CAR HN3 CONECT OAA 1 CAN CONECT OAB 1 CAO CONECT OAC 2 CAN HOAC CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAR CAS HAH CONECT CAI 4 CAJ CAT HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAN 3 OAA OAC CAP CONECT CAO 3 N3 OAB CAQ CONECT CAP 3 CAD CAE CAN CONECT CAQ 3 CAF CAG CAO CONECT CAR 3 N2 N3 CAH CONECT CAS 3 N1 CAH CAT CONECT CAT 4 CAI CAJ CAS HAT CONECT HN3 1 N3 CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HN1 1 N1 END HET 4CK 33 HETNAM 4CK 4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]benzoic aci HETNAM 2 4CK d FORMUL 4CK C14 H13 N3 O3 RESIDUE 4CL 14 CONECT CL9 1 C4 CONECT C4 3 CL9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 HO7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C4 C2 H3 CONECT O8 2 C2 HO8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO8 1 O8 END HET 4CL 14 HETNAM 4CL 4-CHLOROBENZENE-1,2-DIOL FORMUL 4CL C6 H5 Cl1 O2 RESIDUE 4CM 24 CONECT C1 3 C2 C6 C7 CONECT O1 2 P1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 P1 CONECT C3 3 C2 C4 H3 CONECT N1 3 C7 HN11 HN12 CONECT N2 2 C7 HN2 CONECT C4 3 C3 C5 P1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT P1 4 O1 O2 C4 C8 CONECT C8 4 P1 H81 H82 H83 xxCONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 4CM 24 HETNAM 4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID FORMUL 4CM C8 H11 N2 O2 P1 RESIDUE 4CO 100 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P CB CONECT O1B 1 C1B CONECT C1B 3 O1B C2B CB CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B H2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT CB 4 S1P C1B H1B H2BX CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H1B 1 CB CONECT H2BX 1 CB END HET 4CO 100 HETNAM 4CO 4-HYDROXYPHENACYL COENZYME A FORMUL 4CO C29 H42 N7 O18 P3 S1 RESIDUE 4CP 47 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H271 1 N27 CONECT H272 1 N27 END HET 4CP 47 HETNAM 4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANID HETNAM 2 4CP INO-PHENYL)-PROPIONAMIDE FORMUL 4CP C18 H20 Cl1 N5 O2 S1 RESIDUE 4CR 44 CONECT O4A 1 C4A CONECT C4A 3 O4A N4 O4 CONECT N4 3 C4A C4B CN4 CONECT C4B 4 N4 C4C H4B1 H4B2 CONECT C4C 4 C4B H4C1 H4C2 H4C3 CONECT CN4 4 N4 HN41 HN42 HN43 CONECT O4 2 C4A C4 CONECT C4 3 O4 C3 C5 CONECT C3 3 C4 C2 C8 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C2 C9 H1C1 H1C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C1 C8 N10 H9 CONECT N10 3 C9 C10 C11 CONECT C10 4 N10 H101 H102 H103 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT HN41 1 CN4 CONECT HN42 1 CN4 CONECT HN43 1 CN4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET 4CR 44 HETNAM 4CR (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[ HETNAM 2 4CR (1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM FORMUL 4CR C17 H23 N2 O2 1+ RESIDUE 4CS 20 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAD HB1 HB2 CONECT CAD 4 CB NAG HAD1 HAD2 CONECT NAG 3 CAD CAI HNAG CONECT CAI 3 NAG CAA N CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT N 2 CA CAI CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HNAG 1 NAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 4CS 20 HETSYN 4CS ECTOINE HETNAM 4CS (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC HETNAM 2 4CS ACID FORMUL 4CS C6 H10 N2 O2 RESIDUE 4CT 46 CONECT N1 2 C2 C6 CONECT CL1 1 C11 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C1' 4 N1' C4' H1' H1'A CONECT N1' 3 C1' C10 C2' CONECT C10 4 C9 N1' H10 H10A CONECT C11 3 CL1 C13 C9' CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C7' H14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C1' C3' C5' H4' CONECT C5' 4 C4' S6' H5' H5'A CONECT S6' 2 C5' C7' CONECT C7' 3 C14 S6' C8' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C11 C8' H9' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H8' 1 C8' CONECT H9' 1 C9' END HET 4CT 46 HETNAM 4CT (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 4CT hyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-o HETNAM 3 4CT l FORMUL 4CT C18 H20 Cl1 N5 O1 S1 RESIDUE 4CY 18 CONECT C 3 O CA OXT CONECT N 3 CA HN HNXT CONECT O 1 C CONECT CA 4 C N CB H8 CONECT CB 4 CA CG HB HBA CONECT CCS 2 SD NSC CONECT SD 2 CCS CG CONECT CG 4 CB SD HG HGA CONECT NSC 1 CCS CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOXT 1 OXT CONECT HNXT 1 N CONECT H8 1 CA END HET 4CY 18 HETNAM 4CY nitrilo-L-methionine FORMUL 4CY C5 H8 N2 O2 S1 RESIDUE 4D7 38 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C6 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 N15 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 HO13 CONECT O14 1 C12 CONECT N15 3 C11 C16 HN15 CONECT C16 3 N15 C17 O18 CONECT C17 3 C16 C19 C22 CONECT O18 1 C16 CONECT C19 3 C17 O20 C23 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C19 H23 H23A H23B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT HN15 1 N15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN5 1 N5 END HET 4D7 38 HETSYN 4D7 (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carb HETSYN 2 4D7 onyl)-amino]-propionic acid HETNAM 4D7 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbony HETNAM 2 4D7 l]-D-alanine FORMUL 4D7 C16 H15 N3 O4 RESIDUE 4D9 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C1 N5 C7 CONECT C7 3 C4 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 N13 H11 CONECT C12 3 C11 O14 O15 CONECT N13 3 C11 C16 HN13 CONECT O14 1 C12 CONECT O15 2 C12 HO15 CONECT C16 3 N13 C17 O18 CONECT C17 3 C16 C19 S20 CONECT O18 1 C16 CONECT C19 3 C17 C22 H19 CONECT S20 2 C17 C21 CONECT C21 3 S20 C22 C26 CONECT C22 3 C19 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HO15 1 O15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN5 1 N5 END HET 4D9 41 HETSYN 4D9 (R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benz HETSYN 2 4D9 oimidazol-2-yl)-propionic acid HETNAM 4D9 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbony HETNAM 2 4D9 l)-D-alanine FORMUL 4D9 C19 H15 N3 O3 S1 RESIDUE 4DB 38 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAR HB HBA CONECT CAD 4 NAN HAD HADA HADB CONECT CAE 4 NAN HAE HAEA HAEB CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAI CAM HAH CONECT CAI 3 CAF CAH NAN CONECT CAJ 3 CAL NAO OAP CONECT CAK 3 CAM NAO OAQ CONECT CAL 3 CAG CAJ CAM CONECT CAM 3 CAH CAK CAL CONECT NAN 3 CAD CAE CAI CONECT NAO 3 CAJ CAK CAR CONECT OAP 1 CAJ CONECT OAQ 1 CAK CONECT CAR 4 CB NAO HAR HARA CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HOXT 1 OXT END HET 4DB 38 HETNAM 4DB (2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro HETNAM 2 4DB -2H-isoindol-2-yl]butanoic acid FORMUL 4DB C14 H17 N3 O4 RESIDUE 4DC 47 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C8 C17 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C1 C8 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C12 C15 H16 H16A CONECT C17 3 N7 S18 N21 CONECT S18 2 C17 C19 CONECT C19 3 S18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C17 C20 CONECT S22 4 C4 C23 O24 O25 CONECT C23 4 S22 H23 H23A H23B CONECT O24 1 S22 CONECT O25 1 S22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 4DC 47 HETNAM 4DC (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3- HETNAM 2 4DC thiazol-2-yl)propanamide FORMUL 4DC C18 H22 N2 O3 S2 RESIDUE 4DE 38 CONECT O3 1 C2 CONECT C2 3 O3 O4 C1 CONECT O4 2 C2 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C1 3 C2 C7 C12 CONECT C7 3 C1 C8 N9 CONECT C8 4 C7 H81 H82 H83 CONECT N9 2 C7 N10 CONECT N10 3 N9 C12 C11 CONECT C12 3 C1 N10 C13 CONECT C13 4 C12 H131 H132 H133 CONECT C11 3 N10 C14 C20 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 O17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C11 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 4DE 38 HETNAM 4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYL HETNAM 2 4DE IC ACID ETHYL ESTER FORMUL 4DE C15 H18 N2 O3 RESIDUE 4DG 32 CONECT P 4 O5' OP1 OP2 O61 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' H1' H1'A CONECT C4' 4 O4' C5' H4' H4'A CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H11 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O61 2 P H12 xxCONECT H11 1 OP2 xxCONECT H12 1 O61 END HET 4DG 32 HETSYN 4DG acyclic guanosine monophosphate HETNAM 4DG 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth HETNAM 2 4DG yl dihydrogen phosphate FORMUL 4DG C8 H12 N5 O6 P1 RESIDUE 4DH 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C6 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 N15 H11 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT N15 3 C11 C16 HN15 CONECT C16 3 N15 C17 O18 CONECT C17 3 C16 N19 C22 CONECT O18 1 C16 CONECT N19 3 C17 N20 C23 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 C24 CONECT C22 3 C17 C21 H22 CONECT C23 4 N19 H23 H23A H23B CONECT C24 3 C21 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO14 1 O14 CONECT HN15 1 N15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN5 1 N5 END HET 4DH 48 HETSYN 4DH (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H- HETSYN 2 4DH pyrazole-3-carbonyl)-amino]-propionic acid HETNAM 4DH 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyraz HETNAM 2 4DH ol-5-yl)carbonyl]-D-alanine FORMUL 4DH C21 H19 N5 O3 RESIDUE 4DI 28 CONECT C1 3 S N2 N3 CONECT S 2 C1 C2 CONECT C2 4 S C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C5 C6 C7 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT N2 3 C1 HN21 HN22 CONECT N3 2 C1 HN3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 END HET 4DI 28 HETSYN 4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHY HETSYN 2 4DI LAMINO)BUTYLISOTHIOUREA HETNAM 4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE FORMUL 4DI C7 H17 N3 S1 RESIDUE 4DM 45 CONECT C4 4 C3 C41 H4 H4A CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 C21 CONECT C1 3 C2 C1C O1 CONECT C5 4 C51 C41 H5 H5A CONECT C6 3 C61 C62 C51 CONECT O12 1 C12 CONECT C12 3 O12 C1B C1C CONECT C1B 3 C12 C11 C51 CONECT C11 3 C1B O11 C1A CONECT O11 2 C11 HO11 CONECT C1A 3 C11 C10 C61 CONECT C10 3 C1A O10 C9 CONECT O10 2 C10 HO10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 H7 CONECT C61 3 C6 C1A C7 CONECT C62 4 C6 H62 H62A H62B CONECT C51 3 C5 C6 C1B CONECT C1C 4 C1 C12 O1C C41 CONECT O1 1 C1 CONECT O1C 2 C1C HO1C CONECT C41 4 C4 C5 C1C H41 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN2A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO11 1 O11 CONECT HO10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT HO1C 1 O1C CONECT H41 1 C41 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET 4DM 45 HETNAM 4DM (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo HETNAM 2 4DM -1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide FORMUL 4DM C20 H17 N1 O7 RESIDUE 4DP 35 CONECT OAP 1 CAJ CONECT CAJ 3 OAP CAL NAN CONECT CAL 3 CAJ CAG CAK CONECT CAG 3 CAL CAH HAG CONECT CAH 3 CAG NAM CAE CONECT NAM 3 CAH CAD CAC CONECT CAD 4 NAM HAD1 HAD2 HAD3 CONECT CAC 4 NAM HAC1 HAC2 HAC3 CONECT CAE 3 CAH CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAL CAF CAI CONECT CAI 3 CAK OAO NAN CONECT OAO 1 CAI CONECT NAN 3 CAJ CAI CB CONECT CB 4 NAN CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HAG 1 CAG CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 4DP 35 HETSYN 4DP 4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA HETNAM 4DP 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL- HETNAM 2 4DP 2-YL]-L-ALANINE FORMUL 4DP C13 H15 N3 O4 RESIDUE 4DU 37 CONECT OP2 1 P CONECT P 4 OP2 OP1 O5' O1 CONECT OP1 2 P H1T CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N9 H9 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C3 C5 CONECT C3 3 C4 C2 H10 CONECT C2 3 C3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H12 H13 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H14 CONECT O1 2 P H15 xxCONECT H1T 1 OP1 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C8 xxCONECT H15 1 O1 END HET 4DU 37 HETNAM 4DU 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 4DU -1H-imidazo[4,5-c]pyridin-4-amine FORMUL 4DU C11 H15 N4 O6 P1 RESIDUE 4DX 22 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C2 C6 O8 H7 CONECT O8 2 C7 HO8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 END HET 4DX 22 HETSYN 4DX trans-2-methylcyclohexanol HETNAM 4DX (1S,2S)-2-methylcyclohexanol FORMUL 4DX C7 H14 O1 RESIDUE 4E6 44 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 H16 H16A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 4E6 44 HETNAM 4E6 (4E,6E)-hexadeca-1,4,6-triene FORMUL 4E6 C16 H28 RESIDUE 4EA 50 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C9 H4 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 3 C12 C16 HN2 CONECT C16 3 N2 C17 H16 CONECT C17 3 C13 C16 C25 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 4EA 50 HETNAM 4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL] HETNAM 2 4EA PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE FORMUL 4EA C23 H22 N4 O1 RESIDUE 4EB 66 CONECT C1 4 C2 H4 H5 H6 CONECT C2 3 C1 C3 C40 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 S6 C38 CONECT S6 2 C5 C7 CONECT C7 4 S6 C8 H10 H11 CONECT C8 4 C7 N9 H12 H13 CONECT N9 3 C8 C10 H14 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 S19 CONECT C14 3 C13 C15 H17 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT S19 4 C13 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 C23 H18 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H20 CONECT C30 3 C25 C29 H19 CONECT C31 3 C28 C32 C37 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 F35 C36 CONECT F35 1 C34 CONECT C36 3 C34 C37 H24 CONECT C37 3 C31 C36 H23 CONECT C38 3 C5 C39 C40 CONECT C39 4 C38 H7 H8 H9 CONECT C40 3 C2 C38 H3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 N9 CONECT H16 1 C11 CONECT H15 1 C12 CONECT H17 1 C14 CONECT H18 1 N22 CONECT H22 1 C26 CONECT H21 1 C27 CONECT H20 1 C29 CONECT H19 1 C30 CONECT H26 1 C32 CONECT H25 1 C33 CONECT H24 1 C36 CONECT H23 1 C37 CONECT H7 1 C39 CONECT H8 1 C39 CONECT H9 1 C39 CONECT H3 1 C40 END HET 4EB 66 HETNAM 4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4' HETNAM 2 4EB -FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULF HETNAM 3 4EB ONAMIDE FORMUL 4EB C29 H26 F1 N3 O5 S2 RESIDUE 4F3 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N9 CONECT C7 3 C1 C8 C11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C6 C8 H9 CONECT F10 1 C2 CONECT C11 4 C7 C12 H111 H112 CONECT C12 3 C11 N13 C16 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C22 CONECT N15 3 C14 C16 C18 CONECT C16 3 C12 N15 O17 CONECT O17 2 C16 H17 CONECT C18 4 N15 C H181 H182 CONECT C 3 C18 O OXT CONECT O 1 C CONECT C22 4 C14 C23 N H22 CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 HO42 CONECT C25 4 C23 H251 H252 H253 CONECT N 3 C22 H HN2 CONECT OXT 2 C HXT CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO42 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 4F3 45 HETNAM 4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YL HETNAM 2 4F3 METHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID FORMUL 4F3 C17 H19 F1 N4 O4 RESIDUE 4F8 25 CONECT N4C 2 C5C C7D CONECT C5C 3 N4C C6C C6 CONECT C6C 3 C5C C7C N3 CONECT C7C 3 C6C O8C O9C CONECT O8C 1 C7C CONECT O9C 2 C7C H9C CONECT C1D 3 C2D C6D C7D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C3D C5D H4D CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D H6D CONECT C7D 3 N4C C1D N3 CONECT O 1 C6 CONECT O2 2 C6 H2 CONECT N3 3 C6C C7D H3 CONECT C6 3 C5C O O2 CONECT H3 1 N3 CONECT H9C 1 O9C CONECT H2D 1 C2D CONECT H6D 1 C6D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H2 1 O2 END HET 4F8 25 HETNAM 4F8 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID FORMUL 4F8 C11 H8 N2 O4 RESIDUE 4FA 19 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 C6 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C7 HC5 CONECT C6 3 C3 C7 HC6 CONECT C7 3 C5 C6 F8 CONECT F8 1 C7 CONECT C13 4 C4 O14 H131 H132 CONECT O14 2 C13 H14 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 O14 END HET 4FA 19 HETNAM 4FA 4-FLUOROPHENETHYL ALCOHOL FORMUL 4FA C8 H9 F1 O1 RESIDUE 4FB 17 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CBX N HA CONECT CBX 4 CA CGX HBX1 HBX2 CONECT CGX 4 CBX FGX CDX HGX CONECT FGX 1 CGX CONECT CDX 4 CGX N HDX1 HDX2 CONECT N 3 CA CDX HT1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HGX 1 CGX CONECT HDX1 1 CDX CONECT HDX2 1 CDX CONECT HT1 1 N CONECT HXT 1 OXT END HET 4FB 17 HETNAM 4FB (4S)-4-FLUORO-L-PROLINE FORMUL 4FB C5 H8 F1 N1 O2 RESIDUE 4FC 25 CONECT C1 3 C2 C6 HA1 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 HA2 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 HB2 CONECT C7 3 C8 C12 HC2 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD2 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 HD1 CONECT F1 1 C2 CONECT C13 3 C11 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HB2 1 C6 CONECT HC2 1 C7 CONECT HC1 1 C9 CONECT HD2 1 C10 CONECT HD1 1 C12 CONECT HO1 1 O1 END HET 4FC 25 HETNAM 4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID FORMUL 4FC C13 H9 F1 O2 RESIDUE 4FE 24 CONECT C8 4 O4 H8 H8A H8B CONECT O4 2 C8 C5 CONECT C5 3 O4 C6 C1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C10 CONECT C3 3 C2 C1 H3 CONECT O3 2 C1 HO3 CONECT C1 3 C5 C3 O3 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C9 H4 CONECT C9 3 C4 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 HO1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H4 1 C4 CONECT HO1 1 O1 END HET 4FE 24 HETSYN 4FE 3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID HETNAM 4FE (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid FORMUL 4FE C10 H10 O4 RESIDUE 4FF 25 CONECT O14 2 C12 H14 CONECT C12 3 O14 O13 C10 CONECT O13 1 C12 CONECT C10 3 C12 C9 N11 CONECT C9 3 C10 N8 C15 CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 N11 C6 CONECT N11 2 C10 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C15 4 C9 H151 H152 H153 CONECT H14 1 O14 CONECT H8 1 N8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET 4FF 25 HETNAM 4FF 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL 4FF C11 H10 N2 O2 RESIDUE 4FI 51 CONECT C1 3 C11 C25 H1 CONECT C2 3 C3 C4 C11 CONECT C3 3 C2 C26 H3 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 C6 N7 H5 CONECT C6 3 C5 O8 O9 CONECT N7 3 C5 C10 HN7 CONECT O8 1 C6 CONECT O9 2 C6 HO9 CONECT C10 3 N7 O12 C13 CONECT C11 3 C1 C2 H11 CONECT O12 1 C10 CONECT C13 3 C10 N14 C17 CONECT N14 3 C13 N15 C24 CONECT N15 2 N14 C16 CONECT C16 3 N15 C17 C18 CONECT C17 3 C13 C16 H17 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 N14 H24 H24A H24B CONECT C25 3 C1 C26 C30 CONECT C26 3 C3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET 4FI 51 HETNAM 4FI (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]- HETNAM 2 4FI 3-naphthalen-2-yl-propanoic acid FORMUL 4FI C24 H21 N3 O3 RESIDUE 4FJ 68 CONECT C11 4 C8 H1 H2 H3 CONECT C13 3 C14 C12 H4 CONECT C14 3 C13 C15 H5 CONECT C16 4 C17 N2 H6 H7 CONECT C17 4 C16 C23 C26 C18 CONECT C19 3 C22 C18 N2 CONECT C21 3 C22 C20 N5 CONECT C22 3 C19 C21 H8 CONECT C23 4 C17 C24 H9 H10 CONECT C24 4 C23 O1 H11 H12 CONECT C25 4 O1 C26 H13 H14 CONECT C27 4 C28 N5 H15 H16 CONECT C28 4 C27 O2 H17 H18 CONECT C30 4 N5 C29 H19 H20 CONECT O1 2 C24 C25 CONECT C26 4 C17 C25 H21 H22 CONECT C18 3 C17 C19 N4 CONECT N4 2 C18 C20 CONECT C20 3 C21 N4 H23 CONECT N5 3 C21 C27 C30 CONECT O2 2 C28 C29 CONECT C29 4 C30 O2 H24 H25 CONECT N2 3 C16 C19 C7 CONECT C7 3 N2 C8 C1 CONECT C8 3 C11 C7 C9 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H26 CONECT C5 3 C6 C4 H27 CONECT C4 3 C5 F1 C3 CONECT F1 1 C4 CONECT C3 3 C4 C2 H28 CONECT C2 3 C1 C3 N1 CONECT N1 2 C2 C9 CONECT C9 3 C8 N1 C10 CONECT C10 3 C9 C12 N3 CONECT C12 3 C13 C10 H29 CONECT C15 3 C14 N3 H30 CONECT N3 2 C10 C15 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C20 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C6 CONECT H27 1 C5 CONECT H28 1 C3 CONECT H29 1 C12 CONECT H30 1 C15 END HET 4FJ 68 HETNAM 4FJ 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6' HETNAM 2 4FJ -(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4, HETNAM 3 4FJ 3'-pyrrolo[3,2-b]pyridine] FORMUL 4FJ C30 H30 F1 N5 O2 RESIDUE 4FP 30 CONECT F1 1 C2 CONECT C2 3 F1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 4FP 30 HETNAM 4FP 4-(4-FLUOROBENZYL)PIPERIDINE FORMUL 4FP C12 H16 F1 N1 RESIDUE 4FR 79 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C22 C33 C29 CONECT C26 4 C17 H26 H26A H26B CONECT C23 3 C22 C18 H23 CONECT C22 3 C28 C23 C21 CONECT C17 3 C26 C12 N16 CONECT C20 3 C19 CL C21 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 N14 H13 CONECT C11 3 C12 C10 N15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N8 N14 CONECT O40 1 C41 CONECT C41 3 O40 N42 C50 CONECT N42 3 C41 C43 HN42 CONECT C43 4 N42 C45 C44 H43 CONECT C45 4 C43 C46 H45 H45A CONECT C46 4 C45 N47 H46 H46A CONECT N47 3 C46 C48 C49 CONECT C48 4 N47 H48 H48A H48B CONECT C49 4 N47 C44 H49 H49A CONECT C44 4 C43 C49 H44 H44A CONECT C50 3 C41 C55 C51 CONECT C55 3 C50 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C52 N8 CONECT C52 3 C57 O53 C51 CONECT O53 2 C52 C54 CONECT C54 4 O53 H54 H54A H54B CONECT C51 3 C50 C52 H51 CONECT N8 3 C9 C57 HN8 CONECT N14 2 C13 C9 CONECT N16 2 C17 N15 CONECT N15 3 C11 N16 C18 CONECT C18 3 C23 N15 C19 CONECT C19 3 C20 C18 H19 CONECT CL 1 C20 CONECT C21 3 C22 C20 H21 CONECT C33 3 C28 C34 C32 CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 HN36 HN3A CONECT C29 3 C30 C28 H29 CONECT C32 3 C31 C33 H32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H10 1 C10 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H51 1 C51 CONECT HN8 1 N8 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H29 1 C29 CONECT H32 1 C32 END HET 4FR 79 HETSYN 4FR 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylca HETSYN 2 4FR rbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1 HETSYN 3 4FR -yl}-biphenyl-2-carboxylic acid amide HETNAM 4FR 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl) HETNAM 2 4FR carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyri HETNAM 3 4FR din-1-yl]biphenyl-2-carboxamide FORMUL 4FR C34 H34 Cl1 N7 O3 RESIDUE 4FW 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 F CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT F 1 CE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4FW 27 HETNAM 4FW 4-FLUOROTRYPTOPHANE FORMUL 4FW C11 H11 F1 N2 O2 RESIDUE 4FY 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C2 4 C1 O4 H21C H22C CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 C9 CONECT C9 3 C12 N10 N8 CONECT N10 2 C9 C11 CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 C20 C11 CONECT C20 3 C7 O22 O21 CONECT O22 1 C20 CONECT O21 2 C20 H21 CONECT C11 3 N10 C7 C18 CONECT C18 3 C11 O19 N3 CONECT O19 1 C18 CONECT N3 3 C18 C1 C5 CONECT C1 4 C2 N3 H11C H12C CONECT C5 4 N3 C6 H51C H52C CONECT C6 4 C5 O4 H61C H62C CONECT O4 2 C2 C6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H8 1 N8 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4FY 37 HETNAM 4FY 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARB HETNAM 2 4FY OXYLIC ACID FORMUL 4FY C15 H15 N3 O4 RESIDUE 4FZ 19 CONECT O 1 C6 CONECT C1 3 N1 C2 N2 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C8 CONECT N2 2 C1 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 O C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C2 C7 H8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 4FZ 19 HETSYN 4FZ 4-formylbenzimidamide HETNAM 4FZ 4-formylbenzenecarboximidamide FORMUL 4FZ C8 H8 N2 O1 RESIDUE 4G2 25 CONECT O14 1 C12 CONECT C12 3 O14 O13 C10 CONECT O13 2 C12 H13 CONECT C10 3 C12 C9 N11 CONECT C9 3 C10 N8 C15 CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 N11 C6 CONECT N11 2 C10 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT CL1 1 C2 CONECT C15 4 C9 H151 H152 H153 CONECT H13 1 O13 CONECT H8 1 N8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 END HET 4G2 25 HETNAM 4G2 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC HETNAM 2 4G2 ACID FORMUL 4G2 C11 H9 Cl1 N2 O2 RESIDUE 4G5 36 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C5 CONECT C5 3 C9 N1 N4 CONECT N1 2 C5 C2 CONECT N4 3 C5 C3 H4 CONECT C3 3 N4 C15 C2 CONECT C15 3 C3 O17 O16 CONECT O17 2 C15 H17 CONECT O16 1 C15 CONECT C2 3 N1 C3 C6 CONECT C6 3 C2 O8 N7 CONECT O8 1 C6 CONECT N7 3 C6 C22 C18 CONECT C22 4 N7 H221 H222 H223 CONECT C18 4 N7 C19 H181 H182 CONECT C19 3 C18 O21 N20 CONECT O21 1 C19 CONECT N20 3 C19 H201 H202 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H17 1 O17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 N20 CONECT H202 1 N20 END HET 4G5 36 HETNAM 4G5 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-i HETNAM 2 4G5 midazole-5-carboxylic acid FORMUL 4G5 C14 H14 N4 O4 RESIDUE 4G8 45 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 C18 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C25 C15 CONECT C25 4 N17 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT C15 3 N17 O16 C9 CONECT O16 1 C15 CONECT C9 3 C15 N8 C10 CONECT N8 2 C9 C1 CONECT C10 3 C9 C12 N11 CONECT C12 3 C10 O14 O13 CONECT O14 1 C12 CONECT O13 2 C12 H13 CONECT N11 3 C10 C1 H11 CONECT C1 3 N8 N11 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H11 1 N11 CONECT H13 1 O13 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4G8 45 HETNAM 4G8 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOL HETNAM 2 4G8 E-5-CARBOXYLIC ACID FORMUL 4G8 C20 H17 N3 O5 RESIDUE 4GA 39 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 PAS HOAB CONECT OAC 2 PAT HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 PAS HOAE CONECT OAF 1 PAS CONECT OAG 2 PAT HOAG CONECT OAH 1 PAT CONECT CAI 3 CAJ NAP HAI CONECT CAJ 3 CAI NAQ HAJ CONECT CAK 3 NAP NAQ HAK CONECT CAL 4 CAA CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM NAP HAN HANA CONECT CAO 4 NAQ CAR HAO HAOA CONECT NAP 3 CAI CAK CAN CONECT NAQ 3 CAJ CAK CAO CONECT CAR 4 OAD CAO PAS PAT CONECT PAS 4 OAB OAE OAF CAR CONECT PAT 4 OAC OAG OAH CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA xxCONECT HOAB 1 OAB xxCONECT HOAC 1 OAC CONECT HOAD 1 OAD xxCONECT HOAE 1 OAE xxCONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 4GA 39 HETNAM 4GA 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol- HETNAM 2 4GA 3-ium FORMUL 4GA C9 H19 N2 O7 P2 1+ RESIDUE 4GC 87 CONECT C1A 4 C2A O1Y O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1Y 2 C1A H1Y CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C4D HOD4 CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1Y 1 O1Y CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD4 1 O4D CONECT HOD6 1 O6D CONECT H1A 1 C1A END HET 4GC 87 HETNAM 4GC Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1-> HETNAM 2 4GC 4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose FORMUL 4GC C24 H42 O21 RESIDUE 4GE 42 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 N8 N11 CONECT N8 3 C7 C9 H8 CONECT N11 2 C7 C10 CONECT C10 3 N11 C13 C9 CONECT C13 3 C10 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 H14 CONECT C9 3 N8 C10 C16 CONECT C16 3 C9 O18 N17 CONECT O18 1 C16 CONECT N17 3 C16 C21 C19 CONECT C21 4 N17 H211 H212 H213 CONECT C19 4 N17 C20 H191 H192 CONECT C20 3 C19 C22 C26 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 N8 CONECT H14 1 O14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 4GE 42 HETNAM 4GE 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDA HETNAM 2 4GE ZOLE-4-CARBOXYLIC ACID FORMUL 4GE C19 H16 Cl1 N3 O3 RESIDUE 4GH 157 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A C5M H4AA H4AB CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET 4GH 157 HETNAM 4GH N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]- HETNAM 2 4GH 3-hydroxyoctadecan-2-yl}hexacosanamide FORMUL 4GH C50 H99 N1 O7 RESIDUE 4GI 54 CONECT C 3 C1 C5 H1 CONECT N 3 S C6 C10 CONECT O 1 S CONECT S 4 N O O1 C4 CONECT C1 3 C C2 H2 CONECT O1 1 S CONECT C2 3 C1 C3 N1 CONECT O2 1 C11 CONECT C3 3 C2 C4 H4 CONECT O3 2 C11 C12 CONECT C4 3 S C3 C5 CONECT C5 3 C C4 H5 CONECT C6 4 N C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 N C9 C11 H14 CONECT C11 3 O2 O3 C10 CONECT C12 4 O3 C13 H15 H16 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C13 H19 H20 C15 CONECT H1 1 C CONECT H2 1 C1 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H21 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 C19 H23 CONECT C19 3 C18 C20 H24 CONECT C20 3 C15 C19 H25 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT N1 3 C2 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 END HET 4GI 54 HETNAM 4GI hydroxy(oxo)[3-({(2S)-2-[(3-phenylpropoxy)carbonyl]pipe HETNAM 2 4GI ridin-1-yl}sulfonyl)phenyl]ammonium FORMUL 4GI C21 H24 N2 O6 S1 RESIDUE 4GP 30 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT C8 3 C7 O8 O9 CONECT O7 1 C7 CONECT O8 2 C8 HO8 CONECT O9 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HO8 1 O8 END HET 4GP 30 HETNAM 4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID FORMUL 4GP C8 H13 N1 O8 RESIDUE 4GU 25 CONECT C1 3 C2 N4 N6 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 N7 N8 CONECT N4 3 C1 C9 HN4 CONECT N5 2 N8 C11 CONECT N6 2 C1 C10 CONECT N7 2 C3 C10 CONECT N8 3 C3 N5 HN8 CONECT C9 3 N4 C12 C14 CONECT C10 3 N6 N7 H10 CONECT C11 3 C2 N5 H11 CONECT C12 3 C9 F13 C15 CONECT F13 1 C12 CONECT C14 3 C9 C16 H14 CONECT C15 3 C12 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 4GU 25 HETNAM 4GU N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 4GU C11 H8 F1 N5 RESIDUE 4GW 48 CONECT CBD 3 OAD CBE H1 CONECT OAD 1 CBD CONECT CBE 3 CBD SBB CAP CONECT SBB 2 CBE CBF CONECT CAP 3 CBE CAQ H4 CONECT CAQ 3 CAP CBF H5 CONECT CBF 3 SBB CAQ CBG CONECT CBG 3 CBF CAR CBH CONECT CAR 3 CBG NBS H7 CONECT CBH 3 CBG OAE NAV CONECT OAE 1 CBH CONECT NAV 3 CBH CBI H8 CONECT CBI 3 NAV OAF NBS CONECT OAF 1 CBI CONECT NBS 3 CAR CBI C1' CONECT C1' 4 NBS O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 O4' C3' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PBT CONECT PBT 4 O5' OAN OAG OBA CONECT OAN 1 PBT CONECT OAG 2 PBT H17 CONECT OBA 2 PBT PBU CONECT PBU 4 OBA OAO OAH O1 CONECT OAO 2 PBU H18 CONECT OAH 2 PBU H19 CONECT O1 1 PBU CONECT H1 1 CBD CONECT H4 1 CAP CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H8 1 NAV CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' xxCONECT H17 1 OAG xxCONECT H18 1 OAO xxCONECT H19 1 OAH END HET 4GW 48 HETNAM 4GW 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphos HETNAM 2 4GW phate) FORMUL 4GW C14 H16 N2 O13 P2 S1 RESIDUE 4H0 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O C5 CONECT O 1 C CONECT C5 4 C O4 H5 H8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT H2 1 N CONECT O4 2 C5 C6 CONECT H5 1 C5 CONECT H8 1 C5 CONECT C6 3 O4 C7 C11 CONECT C7 3 C6 C8 F1 CONECT C8 3 C7 C9 F2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 F3 CONECT C11 3 C6 C10 F4 CONECT F1 1 C7 CONECT F2 1 C8 CONECT H9 1 C9 CONECT F3 1 C10 CONECT F4 1 C11 END HET 4H0 29 HETNAM 4H0 (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentan HETNAM 2 4H0 oic acid FORMUL 4H0 C11 H9 F4 N1 O4 RESIDUE 4HA 18 CONECT OA 2 CB HA CONECT CB 4 OA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT HA 1 OA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ END HET 4HA 18 HETNAM 4HA 4-HYDROXYBUTAN-1-AMINIUM FORMUL 4HA C4 H12 N1 O1 1+ RESIDUE 4HB 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 OA4 CA5 CONECT OA4 2 CA4 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 OAM CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT OAM 2 CB4 HAM CONECT HA2 1 CA2 CONECT HA6 1 CA6 CONECT HA3 1 CA3 CONECT HA4 1 OA4 CONECT HA5 1 CA5 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HAM 1 OAM END HET 4HB 24 HETNAM 4HB 4,4'-DIHYDROXYBIPHENYL FORMUL 4HB C12 H10 O2 RESIDUE 4HC 18 CONECT CA 3 CA2 CA6 HA CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HA6 CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HA6 1 OA6 END HET 4HC 18 HETSYN 4HC 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN HETNAM 4HC 4-HYDROXY-2H-CHROMEN-2-ONE FORMUL 4HC C9 H6 O3 RESIDUE 4HD 57 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 O3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT O3 2 C4 H3 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 4HD 57 HETNAM 4HD (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16 HETNAM 2 4HD ,19-hexaenoic acid FORMUL 4HD C22 H32 O3 RESIDUE 4HF 54 CONECT C5 4 C4A C6 H51 H52 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C5 C7 C9 H6 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C3' H101 H102 CONECT C3' 3 C10 S2' C4' CONECT S2' 2 C3' C1' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C1' H5' CONECT C1' 3 S2' C5' C11 CONECT C11 3 C1' O11 N CONECT O11 1 C11 CONECT N 3 C11 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OX1 OX2 CONECT OX1 2 C HX1 CONECT OX2 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN 1 N CONECT HA 1 CA CONECT HX1 1 OX1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET 4HF 54 HETSYN 4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY30 HETSYN 2 4HF 9887 HETNAM 4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRID HETNAM 2 4HF O[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLU HETNAM 3 4HF TAMIC ACID FORMUL 4HF C19 H23 N5 O6 S1 RESIDUE 4HG 28 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 I1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N1 H7 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 C10 CONECT C9 3 C5 C8 O1 CONECT I1 1 C3 CONECT O1 2 C9 HO1 CONECT C10 3 C8 O3 N2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O2 O4 CONECT O2 2 C12 HO2 CONECT O3 1 C10 CONECT O4 1 C12 CONECT N2 3 C10 C11 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 CONECT HN2 1 N2 END HET 4HG 28 HETNAM 4HG N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE FORMUL 4HG C12 H9 I1 N2 O4 RESIDUE 4HI 68 CONECT N1 3 C5 C7 C12 CONECT N3 2 C5 C2 CONECT C4 4 N2 C32 H4 H4A CONECT C5 3 N1 N3 C27 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C4 C3 HN2 CONECT C32 3 C4 C17 C26 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT C2 3 N3 C3 C12 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 2 C36 HO6 CONECT O7 1 C36 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET 4HI 68 HETNAM 4HI (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1- HETNAM 2 4HI methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic a HETNAM 3 4HI cid FORMUL 4HI C27 H32 F1 N3 O5 RESIDUE 4HK 48 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 C6 CONECT C6 3 N2 C5 H4 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H2 CONECT C7 3 C5 C9 N3 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H5 H6 CONECT C11 3 C10 C22 C12 CONECT C22 3 C11 C8 C21 CONECT C8 3 C9 C22 N4 CONECT N4 2 C8 N3 CONECT N3 3 C7 N4 H1 CONECT C21 3 C22 C18 H17 CONECT C18 3 C21 C19 C13 CONECT C19 4 C18 C20 H16 H15 CONECT C20 4 C19 H201 H202 H203 CONECT C13 3 C18 C12 O1 CONECT C12 3 C11 C13 H7 CONECT O1 2 C13 C14 CONECT C14 4 O1 C17 C15 H8 CONECT C17 4 C14 O2 H14 H13 CONECT O2 2 C17 C16 CONECT C16 4 O2 C15 H12 H11 CONECT C15 4 C14 C16 H9 H10 CONECT H4 1 C6 CONECT H3 1 C4 CONECT H2 1 C3 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H1 1 N3 CONECT H17 1 C21 CONECT H16 1 C19 CONECT H15 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H12 1 C16 CONECT H11 1 C16 CONECT H9 1 C15 CONECT H10 1 C15 END HET 4HK 48 HETNAM 4HK 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydro HETNAM 2 4HK indeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile FORMUL 4HK C22 H20 N4 O2 RESIDUE 4HL 41 CONECT C1 4 NX1 C3' H11 H12 CONECT NX1 3 C1 NX2 H3 CONECT NX2 3 NX1 CE2 H4 CONECT C4' 3 C5' C3' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' OH' CONECT C1' 3 C6' C2' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C1 C4' C2' CONECT OH' 2 C6' H5 CONECT OX1 1 CD1 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OX1 CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 NX2 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 1 CZ CONECT OXT 2 C HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 NX1 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H5 1 OH' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT CONECT H4 1 NX2 END HET 4HL 41 HETNAM 4HL (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxyben HETNAM 2 4HL zyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate FORMUL 4HL C16 H17 N3 O5 RESIDUE 4HM 19 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 O8 CONECT O8 2 O7 H8 CONECT O9 2 C2 C11 CONECT O10 2 C1 H10 CONECT C11 4 O9 HC1 HC2 HC3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 O8 CONECT H10 1 O10 CONECT HC1 1 C11 CONECT HC2 1 C11 CONECT HC3 1 C11 END HET 4HM 19 HETNAM 4HM 4-HYDROPEROXY-2-METHOXY-PHENOL FORMUL 4HM C7 H8 O4 RESIDUE 4HN 45 CONECT C1 2 C13 N24 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C2 C17 H4 CONECT C5 3 C7 C15 H5 CONECT C6 3 C8 C15 H6 CONECT C7 3 C5 C16 H7 CONECT C8 3 C6 C16 H8 CONECT C9 3 C3 C19 H9 CONECT C10 3 C11 C18 H10 CONECT C11 3 C10 N25 H11 CONECT C12 3 C14 N25 H12 CONECT C13 3 C1 C20 C21 CONECT C14 3 C12 C18 C20 CONECT C15 3 C5 C6 C17 CONECT C16 3 C7 C8 C21 CONECT C17 3 C4 C15 C19 CONECT C18 3 C10 C14 N26 CONECT C19 3 C9 C17 O28 CONECT C20 3 C13 C14 O27 CONECT C21 3 C13 C16 N26 CONECT C22 4 C23 H221 H222 H223 CONECT C23 4 C22 O28 H231 H232 CONECT N24 1 C1 CONECT N25 2 C11 C12 CONECT N26 2 C18 C21 CONECT O27 2 C20 H27 CONECT O28 2 C19 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 O27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET 4HN 45 HETNAM 4HN 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE- HETNAM 2 4HN 3-CARBONITRILE FORMUL 4HN C23 H17 N3 O2 RESIDUE 4HP 19 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET 4HP 19 HETNAM 4HP 4-HYDROXYPHENYLACETATE FORMUL 4HP C8 H8 O3 RESIDUE 4HT 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 OE3 CZ3 CONECT OE3 2 CE3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 OE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 4HT 28 HETNAM 4HT 4-HYDROXYTRYPTOPHAN FORMUL 4HT C11 H12 N2 O3 RESIDUE 4HV 52 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C6 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 O15 H14 CONECT O15 2 C11 C14 CONECT C16 3 C13 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C21 C30 H19 CONECT C21 4 C19 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H27 CONECT C28 2 C26 N29 CONECT N29 1 C28 CONECT C30 4 C19 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 END HET 4HV 52 HETNAM 4HV N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4- HETNAM 2 4HV dimethoxyphenyl)furan-3-carboxamide FORMUL 4HV C23 H22 N2 O5 RESIDUE 4HX 46 CONECT NO 3 O2 O3 NH1 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT N1' 3 C' H1'1 H1'2 CONECT N2' 3 C O2' CG' CONECT O2' 2 N2' HO2' CONECT N' 3 CA' CD' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 N1' CA' O' CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 N2' CB' CD' HG' CONECT CD' 4 N' CG' HD'1 HD'2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HO2' 1 O2' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG' 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' END HET 4HX 46 HETSYN 4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLI HETSYN 2 4HX NE AMIDE HETNAM 4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITH HETNAM 2 4HX YL}AMINO)-L-PROLINAMIDE FORMUL 4HX C11 H22 N8 O5 RESIDUE 4HY 30 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 HC31 CONECT C4 3 C2 C6 HC41 CONECT C5 3 C3 C7 I1 CONECT C6 3 C4 C8 I2 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 I3 CONECT C10 3 C8 C12 H101 CONECT C11 3 C1 C9 H111 CONECT C12 3 C2 C10 H121 CONECT C13 4 C1 C14 H131 H132 CONECT C14 3 C13 O3 O4 CONECT I1 1 C5 CONECT I2 1 C6 CONECT I3 1 C9 CONECT O3 1 C14 CONECT O2 2 C2 C7 CONECT O1 2 C8 HO11 CONECT O4 2 C14 HO41 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO11 1 O1 CONECT HO41 1 O4 END HET 4HY 30 HETNAM 4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC HETNAM 2 4HY ACID FORMUL 4HY C14 H9 I3 O4 RESIDUE 4I4 56 CONECT C14 4 C15 C12 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C18 3 C17 C19 H18 CONECT C21 3 C22 C20 H21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C21 C19 H20 CONECT C12 3 C14 O13 N11 CONECT O13 1 C12 CONECT O9 1 C8 CONECT C8 3 O9 C10 N7 CONECT C10 4 C8 C25 N11 H10 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C25 N26 C23 H24 CONECT N26 2 C24 N27 CONECT N27 2 N26 N28 CONECT N28 2 N27 H28 CONECT C23 4 C24 N11 H231 H232 CONECT N11 3 C12 C10 C23 CONECT N7 3 C8 C6 C3 CONECT C6 4 N7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 N7 C4 C1 H3 CONECT C1 3 C3 N2 OXT CONECT N2 2 C1 H21N CONECT OXT 2 C1 HXT CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 N28 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT HXT 1 OXT END HET 4I4 56 HETNAM 4I4 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY HETNAM 2 4I4 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO HETNAM 3 4I4 SPHANONAN-9-OIC ACID 6-OXIDE FORMUL 4I4 C20 H27 N6 O3 1+ RESIDUE 4I5 33 CONECT C1 3 CL1 C2 C6 CONECT N1 3 C14 HN1 HN1A CONECT O1 1 C14 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C4 C8 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C13 CONECT C8 3 N2 C7 C9 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C7 C12 H13 H13A CONECT C14 3 N1 O1 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 4I5 33 HETNAM 4I5 (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole HETNAM 2 4I5 -6-carboxamide FORMUL 4I5 C14 H15 Cl1 N2 O1 RESIDUE 4IC 19 CONECT O01 2 C02 H1 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C06 H2 H3 CONECT C06 3 C04 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 N12 CONECT C09 3 C08 N10 H6 CONECT N10 3 C09 C11 H7 CONECT C11 3 N10 N12 H8 CONECT N12 2 C08 C11 CONECT H1 1 O01 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C09 CONECT H7 1 N10 CONECT H8 1 C11 END HET 4IC 19 HETNAM 4IC (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid FORMUL 4IC C7 H8 N2 O2 RESIDUE 4ID 51 CONECT C1 3 N1 O1 C13 CONECT F1 1 C7 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C2 C3 CONECT C2 3 N1 S1 N3 CONECT F2 1 C7 CONECT N2 3 C4 C5 HN2 CONECT O2 1 C4 CONECT S2 4 O3 O4 C13 C14 CONECT C3 4 S1 C4 H3 H3A CONECT F3 1 C7 CONECT N3 2 C2 C12 CONECT O3 1 S2 CONECT C4 3 N2 O2 C3 CONECT O4 1 S2 CONECT C5 3 N2 C6 C11 CONECT C6 3 C5 C7 C8 CONECT C7 4 F1 F2 F3 C6 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 N3 C13 H12 CONECT C13 3 C1 S2 C12 CONECT C14 3 S2 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 C21 CONECT C21 4 C20 H21 H21A H21B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 4ID 51 HETNAM 4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydrop HETNAM 2 4ID yrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]ac HETNAM 3 4ID etamide FORMUL 4ID C21 H18 F3 N3 O4 S2 RESIDUE 4IG 59 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C22 H14 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT O4 1 C15 CONECT C20 3 C21 C25 F2 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C20 C24 H25 CONECT F2 1 C20 CONECT F1 1 C24 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET 4IG 59 HETNAM 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU HETNAM 2 4IG OROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)- HETNAM 3 4IG ONE FORMUL 4IG C24 H25 F2 N5 O3 RESIDUE 4IK 53 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H62 H61 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT NZ 3 CE HZ2 HZ3 CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' HO2' CONECT CE 4 NZ CD HE3 HE2 CONECT CG 4 CB CD HG2 HG3 CONECT C5' 4 CD C4' H5'' H5' CONECT O4' 2 C4' C1' CONECT CD 4 CE CG C5' HD CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 O2' C3' C1' H2' CONECT C4' 4 C5' O4' C3' H4' CONECT C1' 4 N9 O4' C2' H1' CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H2A 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT HE3 1 CE CONECT HE2 1 CE CONECT HG2 1 CG CONECT HG3 1 CG CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT HD 1 CD CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HXT 1 OXT END HET 4IK 53 HETNAM 4IK (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-pur HETNAM 2 4IK in-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexan HETNAM 3 4IK oic acid FORMUL 4IK C16 H25 N7 O5 RESIDUE 4IN 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 N16 CD2 CONECT N16 3 CE3 H161 H162 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HO1 1 OXT END HET 4IN 29 HETSYN 4IN 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID HETNAM 4IN 4-AMINO-L-TRYPTOPHAN FORMUL 4IN C11 H13 N3 O2 RESIDUE 4IP 44 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 HO3P CONECT P3 4 O3 O4P O5P O6P CONECT O4P 1 P3 CONECT O5P 2 P3 HO5P CONECT O6P 2 P3 HO6P CONECT P4 4 O4 O7P O8P O9P CONECT O7P 2 P4 HO7P CONECT O8P 2 P4 HO8P CONECT O9P 1 P4 CONECT P5 4 O5 OPF OPG OPH CONECT OPF 2 P5 HOP1 CONECT OPG 1 P5 CONECT OPH 2 P5 HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P xxCONECT HO5P 1 O5P xxCONECT HO6P 1 O6P xxCONECT HO7P 1 O7P xxCONECT HO8P 1 O8P xxCONECT HOP1 1 OPF xxCONECT HOP3 1 OPH END HET 4IP 44 HETNAM 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE FORMUL 4IP C6 H16 O18 P4 RESIDUE 4IR 86 CONECT CL1 1 IR1 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C3 C5 CONECT C2 4 N1 C3 C4 H2 CONECT N2 3 C1 C4 HN2 CONECT O2 1 C10 CONECT S2 4 O3 N4 O4 C16 CONECT C3 4 S1 C2 H3 H3A CONECT N3 3 C10 C11 HN3 CONECT O3 1 S2 CONECT C4 4 C2 N2 C5 H4 CONECT N4 4 IR1 S2 C27 HN4 CONECT O4 1 S2 CONECT C5 4 S1 C4 C6 H5 CONECT N5 4 IR1 C28 HN5 HN5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 O2 N3 C9 CONECT C11 3 N3 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C13 C15 CONECT C17 4 IR1 C18 C21 C22 CONECT C21 4 IR1 C17 C20 C26 CONECT C22 4 C17 H22 H22A H22B CONECT C23 4 C18 H23 H23A H23B CONECT C24 4 C19 H24 H24A H24B CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C21 H26 H26A H26B CONECT C27 4 N4 C28 H27 H27A CONECT C28 4 N5 C27 H28 H28A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET 4IR 86 HETSYN 4IR N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S, HETSYN 2 4IR 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA HETSYN 3 4IR NAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-I HETSYN 4 4IR RIDIUM(III) HETNAM 4IR {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)- HETNAM 2 4IR 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol HETNAM 3 4IR -4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pe HETNAM 4 4IR ntamethylcyclopentadienyl]iridium(III) FORMUL 4IR C28 H45 Cl1 Ir1 N5 O4 S2 2+ RESIDUE 4JP 15 CONECT C01 3 C02 C09 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 N07 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 N07 H4 CONECT N07 3 C03 C06 H5 CONECT N08 2 C04 C09 CONECT C09 3 C01 N08 H6 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C09 END HET 4JP 15 HETNAM 4JP 1H-pyrrolo[3,2-b]pyridine FORMUL 4JP C7 H6 N2 RESIDUE 4JR 58 CONECT N1 3 C4 C1 C2 CONECT N3 3 C5 C6 C25 CONECT C4 3 N1 C5 N2 CONECT C5 4 N3 C4 H2 H3 CONECT C6 4 N3 C7 H4 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 C24 C11 C9 CONECT C10 4 C9 N4 H8 H9 CONECT C13 3 C12 C14 H10 CONECT C15 3 C14 C16 C18 CONECT C17 3 C12 C16 H11 CONECT C20 3 C21 C19 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C24 4 C8 C25 H15 H16 CONECT C1 4 N1 H17 H18 H19 CONECT C2 3 N1 C3 H20 CONECT C3 3 C2 N2 H21 CONECT N2 2 C4 C3 CONECT C25 4 N3 C24 H22 H23 CONECT C11 3 C8 O N4 CONECT O 1 C11 CONECT C9 4 C8 C10 H24 H25 CONECT N4 3 C10 C11 C12 CONECT C12 3 C13 C17 N4 CONECT C14 3 C13 C15 H26 CONECT C16 3 C15 C17 H27 CONECT C18 3 C15 C23 C19 CONECT C23 3 C22 C18 H28 CONECT C19 3 C20 C18 H29 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C3 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C9 CONECT H25 1 C9 CONECT H26 1 C14 CONECT H27 1 C16 CONECT H28 1 C23 CONECT H29 1 C19 END HET 4JR 58 HETNAM 4JR 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl] HETNAM 2 4JR -2,8-diazaspiro[4.5]decan-1-one FORMUL 4JR C25 H28 N4 O1 RESIDUE 4JZ 60 CONECT C4 4 C24 H4 H4A H4B CONECT C7 3 C9 C16 H7 CONECT C6 3 C18 C5 H6 CONECT C9 3 C7 C17 H9 CONECT C13 3 C20 C22 H13 CONECT C20 3 C13 C24 N28 CONECT C21 3 C12 N25 N29 CONECT C8 3 C16 C10 H8 CONECT C18 3 C6 C14 O33 CONECT C16 3 C7 C8 C1 CONECT C19 3 C12 C15 N27 CONECT C1 4 C16 H1 H1A H1B CONECT C2 4 C24 H2 H2A H2B CONECT C3 4 C24 H3 H3A H3B CONECT C5 3 C6 C11 H5 CONECT C10 3 C8 C17 H10 CONECT C11 3 C5 N26 H11 CONECT C12 3 C21 C19 H12 CONECT C14 3 C18 N26 H14 CONECT C15 4 C19 O33 H15 H15A CONECT C17 3 C9 C10 N31 CONECT C22 3 C13 N30 N31 CONECT C23 3 N29 N30 O32 CONECT C24 4 C4 C20 C2 C3 CONECT N25 3 C21 N27 HN25 CONECT N26 2 C11 C14 CONECT N27 2 C19 N25 CONECT N28 3 C20 N31 HN28 CONECT N29 3 C21 C23 HN29 CONECT N30 2 C22 C23 CONECT N31 3 C17 C22 N28 CONECT O32 1 C23 CONECT O33 2 C18 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN25 1 N25 CONECT HN28 1 N28 CONECT HN29 1 N29 END HET 4JZ 60 HETNAM 4JZ 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyraz HETNAM 2 4JZ ol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol HETNAM 3 4JZ -5-yl}urea FORMUL 4JZ C24 H27 N7 O2 RESIDUE 4K0 39 CONECT N23 1 C22 CONECT C22 2 N23 C19 CONECT C19 3 C22 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 C12 CONECT C21 3 C20 C16 H21 CONECT C12 3 C16 N15 C13 CONECT N15 2 C12 N7 CONECT N7 3 N15 C8 C11 CONECT C8 3 N7 N14 N9 CONECT N14 2 C8 C13 CONECT C13 3 C12 N14 H13 CONECT C11 3 N7 N10 C24 CONECT N10 2 C11 N9 CONECT N9 2 C8 N10 CONECT C24 4 C11 C25 H241 H242 CONECT C25 3 C24 C26 C1 CONECT C26 3 C25 N27 H26 CONECT C1 3 C25 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 N27 N3 CONECT N27 3 C26 C2 H27 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 H4 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 N27 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 END HET 4K0 39 HETNAM 4K0 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triaz HETNAM 2 4K0 olo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile FORMUL 4K0 C19 H12 N8 RESIDUE 4KA 15 CONECT C1 3 C2 C5 N7 CONECT C2 3 C1 N4 C8 CONECT N3 2 N4 C5 CONECT N4 3 C2 N3 H1 CONECT C5 3 C1 N3 C9 CONECT N6 3 N7 C8 H2 CONECT N7 2 C1 N6 CONECT C8 3 C2 N6 H3 CONECT C9 4 C5 H4 H5 H6 CONECT H1 1 N4 CONECT H2 1 N6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 END HET 4KA 15 HETNAM 4KA 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole FORMUL 4KA C5 H6 N4 RESIDUE 4KE 39 CONECT C01 4 C02 C06 H1 H2 CONECT C02 4 C01 C03 O12 H3 CONECT C03 4 C02 C04 O11 H4 CONECT C04 4 C03 C05 O10 H5 CONECT C05 3 C04 C06 H6 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 O09 CONECT O08 2 C07 H7 CONECT O09 1 C07 CONECT O10 2 C04 H8 CONECT O11 2 C03 H9 CONECT O12 2 C02 C13 CONECT C13 3 O12 C14 O17 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C18 C22 CONECT O17 1 C13 CONECT C18 3 C16 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H14 CONECT C22 3 C16 C21 H15 CONECT O23 2 C20 H16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 O08 CONECT H8 1 O10 CONECT H9 1 O11 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 O23 END HET 4KE 39 HETNAM 4KE (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)pr HETNAM 2 4KE op-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid FORMUL 4KE C16 H16 O7 RESIDUE 4KJ 31 CONECT OD2 2 C H1 CONECT C 3 OD2 OD1 CA CONECT OD1 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG NE H10 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ H11 CONECT NH2 3 CZ C2 OH CONECT C2 4 NH2 H12 H13 H14 CONECT OH 2 NH2 C1 CONECT C1 4 OH H15 H16 H17 CONECT H1 1 OD2 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NH1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 END HET 4KJ 31 HETNAM 4KJ (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norva HETNAM 2 4KJ line FORMUL 4KJ C8 H16 N4 O3 RESIDUE 4KO 47 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 N4 CONECT O1 1 C8 CONECT S1 2 C2 C3 CONECT C2 3 N1 S1 N2 CONECT N2 2 C2 N3 CONECT O2 1 C9 CONECT S2 2 C10 C11 CONECT C3 4 S1 C4 H3 H3A CONECT N3 2 N2 N4 CONECT O3 2 C7 C13 CONECT S3 2 C6 C14 CONECT C4 3 C3 C5 C14 CONECT N4 2 N1 N3 CONECT O4 2 C15 HO4 CONECT C5 3 C4 N5 C15 CONECT N5 3 C5 C6 C8 CONECT O5 1 C15 CONECT C6 4 S3 N5 C7 H6 CONECT N6 3 C7 C9 HN6 CONECT C7 4 O3 C6 N6 C8 CONECT N7 1 C12 CONECT C8 3 O1 N5 C7 CONECT C9 3 O2 N6 C10 CONECT C10 4 S2 C9 H10 H10A CONECT C11 4 S2 C12 H11 H11A CONECT C12 2 N7 C11 CONECT C13 4 O3 H13 H13A H13B CONECT C14 4 S3 C4 H14 H14A CONECT C15 3 O4 C5 O5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET 4KO 47 HETSYN 4KO Cefmetazole HETNAM 4KO (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-meth HETNAM 2 4KO oxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-o HETNAM 3 4KO xo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic aci HETNAM 4 4KO d FORMUL 4KO C15 H17 N7 O5 S3 RESIDUE 4KR 30 CONECT C 4 C1 H HA HB CONECT C1 3 C O2 O3 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 3 C2 C4 C13 CONECT O3 2 C1 C13 CONECT C4 3 C3 N5 C10 CONECT O4 2 C10 HO4 CONECT N5 3 C4 C6 C8 CONECT O5 1 C10 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N14 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT C10 3 C4 O4 O5 CONECT C13 4 C3 O3 H13 H13A CONECT N14 3 C7 HN14 HN1A CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT HN1A 1 N14 END HET 4KR 30 HETSYN 4KR (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-az HETSYN 2 4KR abicyclo[4.2.0]oct-2-ene-2-carboxylic acid HETNAM 4KR 7-aminocephalosporanic acid FORMUL 4KR C10 H12 N2 O5 S1 RESIDUE 4LG 80 CONECT C1 4 O1 H11 H12 H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C10 C14 O6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N1 3 C11 C15 C17 CONECT C15 3 N1 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 2 C18 C19 CONECT O4 1 C18 CONECT C19 4 O3 H191 H192 H193 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C9 C24 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 4LG 80 HETNAM 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY} HETNAM 2 4LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACET HETNAM 3 4LG ATE FORMUL 4LG C33 H37 N3 O7 RESIDUE 4LI 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C4 C5 H3 CONECT C4 3 C3 C8 H4 CONECT C5 3 C3 C9 H5 CONECT C6 3 C1 C10 H6 CONECT C7 3 C2 C12 H7 CONECT C8 3 C4 C11 C16 CONECT C9 3 C5 C11 C25 CONECT C10 3 C6 C12 N31 CONECT C11 3 C8 C9 N34 CONECT C12 3 C7 C10 CL40 CONECT C13 3 N28 N29 N32 CONECT C14 3 N28 N30 N33 CONECT C15 3 N29 N30 N34 CONECT C16 3 C8 N35 O37 CONECT C17 3 C24 N36 O38 CONECT C18 4 C20 N31 H18 H18A CONECT C19 4 C21 N31 H19 H19A CONECT C20 4 C18 N32 H20 H20A CONECT C21 4 C19 N32 H21 H21A CONECT C22 4 C24 S39 H22 H22A CONECT C23 4 N33 S39 H23 H23A CONECT C24 4 C17 C22 N33 H24 CONECT C25 4 C9 H25 H25A H25B CONECT C26 4 N35 H26 H26A H26B CONECT C27 4 N36 H27 H27A H27B CONECT N28 2 C13 C14 CONECT N29 2 C13 C15 CONECT N30 2 C14 C15 CONECT N31 3 C10 C18 C19 CONECT N32 3 C13 C20 C21 CONECT N33 3 C14 C23 C24 CONECT N34 3 C11 C15 HN34 CONECT N35 3 C16 C26 HN35 CONECT N36 3 C17 C27 HN36 CONECT O37 1 C16 CONECT O38 1 C17 CONECT S39 2 C22 C23 CONECT CL40 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN34 1 N34 CONECT HN35 1 N35 CONECT HN36 1 N36 END HET 4LI 72 HETNAM 4LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth HETNAM 2 4LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl) HETNAM 3 4LI -N-methyl-1,3-thiazolidine-4-carboxamide FORMUL 4LI C27 H32 Cl1 N9 O2 S1 RESIDUE 4LL 32 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 N05 H04 H04A CONECT N05 3 C04 C06 HN05 CONECT C06 3 N05 N07 C16 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C15 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 O14 CONECT O14 2 C13 HO14 CONECT C15 3 C09 C16 H15 CONECT C16 3 C06 C15 H16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT HN05 1 N05 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4LL 32 HETNAM 4LL 2-(butylamino)quinolin-8-ol FORMUL 4LL C13 H16 N2 O1 RESIDUE 4LM 37 CONECT C 3 O1 CA O2 CONECT N 2 CA C4A CONECT O1 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 3 CA CG HB CONECT CG 4 CB HG HGA HGB CONECT C2A 4 C2 H2A H2A1 H2A2 CONECT C4A 3 N C4 H4A CONECT C5A 4 C5 OP4 H5A H5A1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT O2 2 C H2 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT H2A 1 C2A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5A1 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H2 1 O2 END HET 4LM 37 HETNAM 4LM (2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)meth HETNAM 2 4LM yl]pyridin-4-yl}methylidene]amino}but-2-enoic acid FORMUL 4LM C12 H15 N2 O7 P1 RESIDUE 4MA 18 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C1 CONECT O2 1 C7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C8 4 C4 H81 H82 H83 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4MA 18 HETSYN 4MA P-METHYLBENZOIC ACID HETNAM 4MA 4-METHYLBENZOIC ACID FORMUL 4MA C8 H8 O2 RESIDUE 4MB 23 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 C9 CONECT N1 3 C2 S11 HN1 CONECT C2 3 C3 N1 C10 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 O7 O8 CONECT C9 3 C5 C10 H9 CONECT C12 4 S11 H121 H122 H123 CONECT C10 3 C2 C9 H10 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT S11 4 N1 C12 O14 O13 CONECT O14 1 S11 CONECT O13 1 S11 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT HO8 1 O8 END HET 4MB 23 HETNAM 4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID FORMUL 4MB C8 H9 N1 O4 S1 RESIDUE 4MC 82 CONECT O5 1 S1 CONECT S1 4 O5 O4 CAB C28 CONECT O4 1 S1 CONECT CAB 3 S1 CAD CAA CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAE HAF CONECT CAE 3 CAF CAC HAE CONECT CAC 3 CAE CAA HAC CONECT CAA 3 CAB CAC HAA CONECT C28 3 S1 C27 H28 CONECT C27 3 C28 C18 H27 CONECT C18 4 C27 C19 N2 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT N2 3 C18 C17 HN2 CONECT C17 3 N2 O3 C9 CONECT O3 1 C17 CONECT C9 4 C17 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C01 H111 H112 CONECT C01 4 C11 N01 H011 H012 CONECT N01 3 C01 C02 H01 CONECT C02 3 N01 N03 N02 CONECT N03 2 C02 H03 CONECT N02 3 C02 H021 H022 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 O2 N3 CONECT O2 1 C8 CONECT N3 3 C8 C39 C48 CONECT C39 4 N3 C40 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT C48 4 N3 C49 H481 H482 CONECT C49 4 C48 N4 H491 H492 CONECT N4 3 C40 C49 C33 CONECT C33 4 N4 H331 H332 H333 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H01 1 N01 CONECT H03 1 N03 CONECT H021 1 N02 CONECT H022 1 N02 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD END HET 4MC 82 HETSYN 4MC 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULF HETSYN 2 4MC ONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMID HETSYN 3 4MC E HETNAM 4MC (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL) HETNAM 2 4MC PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-C HETNAM 3 4MC ARBOXAMIDE FORMUL 4MC C29 H41 N7 O4 S1 RESIDUE 4MD 38 CONECT C1S 3 C1V C1P H1S CONECT C1V 3 C1S C1Q H1V CONECT C1Q 3 C1V CL1R C1U CONECT CL1R 1 C1Q CONECT C1U 3 C1Q C1T H1U CONECT C1T 3 C1U C1P H1T CONECT C1P 3 C1S C1T C1J CONECT C1J 4 C1P N1C H1J H1JA CONECT N1C 3 C1J C1W S1A CONECT C1W 4 N1C H1W H1WA H1WB CONECT S1A 4 N1C O1F O1G C1D CONECT O1F 1 S1A CONECT O1G 1 S1A CONECT C1D 3 S1A C1M C1L CONECT C1M 3 C1D C1N H1M CONECT C1N 3 C1M C1E H1N CONECT C1L 3 C1D C1O H1L CONECT C1O 3 C1L C1E H1O CONECT C1E 3 C1N C1O S1B CONECT S1B 4 C1E O1H O1I N1K CONECT O1H 1 S1B CONECT O1I 1 S1B CONECT N1K 3 S1B HN1K HN1A CONECT H1S 1 C1S CONECT H1V 1 C1V CONECT H1U 1 C1U CONECT H1T 1 C1T CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1W 1 C1W CONECT H1WA 1 C1W CONECT H1WB 1 C1W CONECT H1M 1 C1M CONECT H1N 1 C1N CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT HN1K 1 N1K CONECT HN1A 1 N1K END HET 4MD 38 HETNAM 4MD N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide FORMUL 4MD C14 H15 Cl1 N2 O4 S2 RESIDUE 4ME 22 CONECT CAJ 4 OAM HAJ1 HAJ2 HAJ3 CONECT OAM 2 CAJ CAI CONECT CAI 3 OAM OAL CAG CONECT OAL 1 CAI CONECT CAG 3 CAI CAB CAF CONECT CAB 3 CAG CAA HAB CONECT CAA 3 CAB CAC HAA CONECT CAC 3 CAA CAH HAC CONECT CAH 3 CAC CAF NAK CONECT CAF 3 CAG CAH CAD CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD NAK HAE CONECT NAK 3 CAH CAE HAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAK 1 NAK CONECT HAD 1 CAD CONECT HAE 1 CAE END HET 4ME 22 HETNAM 4ME methyl 1H-indole-4-carboxylate FORMUL 4ME C10 H9 N1 O2 RESIDUE 4MF 40 CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT P 4 O3P O2P O1P O5' CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C7A C2 CONECT C7A 3 N1 C7 C3A CONECT C7 3 C7A C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C4M C3A CONECT C4M 4 C4 H4M1 H4M2 H4M3 CONECT C3A 3 C7A C4 C3 CONECT C3 3 C3A C2 H3 CONECT C2 3 N1 C3 H2 xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H3 1 C3 CONECT H2 1 C2 END HET 4MF 40 HETNAM 4MF 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4MF -4-METHYL-1H-INDOLE FORMUL 4MF C14 H18 N1 O6 P1 RESIDUE 4ML 19 CONECT CAF 3 CAE CAK HAF CONECT CAE 3 CAF CAJ HAE CONECT CAJ 3 CAE OAC OAH CONECT OAC 1 CAJ CONECT OAH 2 CAJ CAK CONECT CAK 4 CAF OAH CAA CAG CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAG 4 CAK CAI HAG HAGA CONECT CAI 3 CAG OAD OAB CONECT OAD 1 CAI CONECT OAB 2 CAI HOAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HOAB 1 OAB END HET 4ML 19 HETSYN 4ML 4-methylmuconolactone HETNAM 4ML [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid FORMUL 4ML C7 H8 O4 RESIDUE 4MM 30 CONECT OXT 2 CAJ HOXT CONECT CAA 4 SAI HAA HAAA HAAB CONECT SAI 2 CAA CAG CONECT CAG 4 SAI CAH HAG HAGA CONECT CAH 4 CAG CAK HAH HAHA CONECT CAK 4 CAH CAJ NAL HAK CONECT CAJ 3 OXT CAK O CONECT NAL 4 CAK CAB CAC CAD CONECT CAB 4 NAL HAB HABA HABB CONECT CAC 4 NAL HAC HACA HACB CONECT CAD 4 NAL HAD HADA HADB CONECT O 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOXT 1 OXT END HET 4MM 30 HETNAM 4MM (1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan HETNAM 2 4MM -1-aminium FORMUL 4MM C8 H18 N1 O2 S1 1+ RESIDUE 4MO 1 END HET 4MO 1 HETNAM 4MO MOLYBDENUM(IV) ION FORMUL 4MO Mo1 4+ RESIDUE 4MP 29 CONECT O1 1 C1 CONECT O2 1 C5 CONECT O3 2 C9 C12 CONECT N1 3 C1 C4 C5 CONECT C1 3 O1 N1 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 H121 H122 H123 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 4MP 29 HETSYN 4MP ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE HETNAM 4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE FORMUL 4MP C12 H13 N1 O3 RESIDUE 4MQ 36 CONECT N1 2 C2 C3 CONECT C2 3 N1 N9 H2 CONECT C3 3 N1 C4 C17 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C13 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C17 H7 CONECT C8 3 N3 C4 N9 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 N4 C9 H101 H102 CONECT C17 3 C3 C7 H17 CONECT C12 4 N3 C16 H121 H122 CONECT N9 2 C2 C8 CONECT C13 4 N4 H131 H132 H133 CONECT C15 4 N4 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 END HET 4MQ 36 HETNAM 4MQ 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE FORMUL 4MQ C14 H18 N4 RESIDUE 4MR 56 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAA CAE OAG CONECT OAG 2 CAD CAJ CONECT CAJ 3 OAG CAM CAI CONECT CAM 3 CAJ CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAK HAH CONECT CAK 3 CAL CAH CAY CONECT CAY 4 CAK CAZ CBD NAX CONECT CAZ 3 CAY OAS NBA CONECT OAS 1 CAZ CONECT NBA 3 CAZ CBF HNBA CONECT CBF 3 NBA OBG NBE CONECT OBG 1 CBF CONECT NBE 3 CBF CBD HNBE CONECT CBD 3 CAY NBE OBH CONECT OBH 1 CBD CONECT NAX 3 CAY CAR CBC CONECT CAR 4 NAX CAQ HAR1 HAR2 CONECT CAQ 4 CAR NAW HAQ1 HAQ2 CONECT CBC 4 NAX CBB HBC1 HBC2 CONECT CBB 4 CBC NAW HBB1 HBB2 CONECT NAW 3 CAQ CBB CAV CONECT CAV 3 NAW NAU NAP CONECT NAU 2 CAV CAT CONECT CAT 3 NAU CAN HAT CONECT CAN 3 CAT CAO HAN CONECT CAO 3 CAN NAP HAO CONECT NAP 2 CAV CAO CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HNBA 1 NBA CONECT HNBE 1 NBE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAT 1 CAT CONECT HAN 1 CAN CONECT HAO 1 CAO END HET 4MR 56 HETNAM 4MR 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)P HETNAM 2 4MR YRIMIDINE-2,4,6(2H,3H)-TRIONE FORMUL 4MR C24 H22 N6 O4 RESIDUE 4MS 62 CONECT C4 3 C5 C8 H4 CONECT C5 3 C4 C10 H5 CONECT C6 3 C8 C12 H6 CONECT C7 3 C13 C2 C11 CONECT C8 3 C4 C6 C22 CONECT C10 3 C5 C12 F34 CONECT C13 3 C7 C14 N25 CONECT C15 3 C17 O33 C14 CONECT C17 4 C15 C24 N26 H17 CONECT C20 4 C24 H20 H20A H20B CONECT C21 4 S36 H21 H21A H21B CONECT C22 4 C8 N26 H22 H22A CONECT C24 4 C17 C20 C19 C18 CONECT CL37 1 C12 CONECT C12 3 C6 C10 CL37 CONECT F34 1 C10 CONECT N26 3 C17 C22 C16 CONECT C19 4 C24 H19 H19A H19B CONECT C18 4 C24 H18 H18A H18B CONECT O33 2 C15 HO33 CONECT C16 3 N26 O28 C14 CONECT O28 1 C16 CONECT C14 3 C13 C15 C16 CONECT C2 3 C7 C1 H2 CONECT N25 2 C13 S35 CONECT S35 4 N25 O29 O30 C11 CONECT O29 1 S35 CONECT O30 1 S35 CONECT C11 3 C7 S35 C9 CONECT C9 3 C11 C3 C23 CONECT C3 3 C9 C1 H3 CONECT C1 3 C2 C3 H1 CONECT C23 4 C9 N27 H23 H23A CONECT N27 3 C23 S36 HN27 CONECT S36 4 C21 N27 O31 O32 CONECT O31 1 S36 CONECT O32 1 S36 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO33 1 O33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN27 1 N27 END HET 4MS 62 HETSYN 4MS N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydro HETSYN 2 4MS xy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lamb HETSYN 3 4MS da6-benzo[d]isothiazol-7-ylmethyl}-methanesulfonamide HETNAM 4MS N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4- HETNAM 2 4MS hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1 HETNAM 3 4MS ,2-benzisothiazol-7-yl}methyl)methanesulfonamide FORMUL 4MS C24 H25 Cl1 F1 N3 O6 S2 RESIDUE 4MU 21 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O1' CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT O2 1 C2 CONECT O1 2 C2 C8A CONECT CM4 4 C4 HM4 HM4A HM4B CONECT C4A 3 C5 C4 C8A CONECT C8A 3 O1 C4A C8 CONECT C8 3 C7 C8A H8 CONECT O1' 2 C7 HO1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 CONECT H8 1 C8 CONECT HO1' 1 O1' END HET 4MU 21 HETSYN 4MU 4-methylumbelliferone HETNAM 4MU 7-hydroxy-4-methyl-2H-chromen-2-one FORMUL 4MU C10 H8 O3 RESIDUE 4MV 20 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 4MV 20 HETNAM 4MV 4-METHYL VALERIC ACID FORMUL 4MV C6 H12 O2 RESIDUE 4MY 44 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT P3 4 O13 O23 O33 O43 CONECT C4 4 C3 C5 O14 H4 CONECT P4 4 O14 O24 O34 O44 CONECT C5 4 C4 C6 O15 H5 CONECT P5 4 O15 O25 O35 O45 CONECT C6 4 C1 C5 O16 H6 CONECT P6 4 O16 O26 O36 O46 CONECT O11 2 C1 HO11 CONECT O12 2 C2 HO12 CONECT O13 2 C3 P3 CONECT O14 2 C4 P4 CONECT O15 2 C5 P5 CONECT O16 2 C6 P6 CONECT O23 1 P3 CONECT O24 2 P4 HO24 CONECT O25 2 P5 HO25 CONECT O26 2 P6 HO26 CONECT O33 2 P3 HO33 CONECT O34 2 P4 HO34 CONECT O35 1 P5 CONECT O36 2 P6 HO36 CONECT O43 2 P3 HO43 CONECT O44 1 P4 CONECT O45 2 P5 HO45 CONECT O46 1 P6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT HO12 1 O12 xxCONECT HO24 1 O24 xxCONECT HO25 1 O25 xxCONECT HO26 1 O26 xxCONECT HO33 1 O33 xxCONECT HO34 1 O34 xxCONECT HO36 1 O36 xxCONECT HO43 1 O43 xxCONECT HO45 1 O45 END HET 4MY 44 HETNAM 4MY Myo inositol 3,4,5,6 tetrakisphosphate FORMUL 4MY C6 H16 O18 P4 RESIDUE 4MZ 12 CONECT CG 3 ND1 CD2 C4 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C4 4 CG H41 H42 H43 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET 4MZ 12 HETNAM 4MZ 4-METHYLIMIDAZOLE FORMUL 4MZ C4 H6 N2 RESIDUE 4NA 30 CONECT C1 3 C2 C6 O28 CONECT C2 3 C1 C3 CL27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O26 2 C19 H26 CONECT CL27 1 C2 CONECT O28 2 C1 H28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H28 1 O28 END HET 4NA 30 HETNAM 4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL FORMUL 4NA C16 H11 Cl1 O2 RESIDUE 4NB 17 CONECT C 3 O1 O2 C1 CONECT O1 2 C HO1 CONECT O2 1 C CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C4 O1' O2' CONECT O1' 1 N CONECT O2' 1 N CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4NB 17 HETSYN 4NB PARA NITROBENZOIC ACID HETNAM 4NB 4-NITROBENZOIC ACID FORMUL 4NB C7 H5 N1 O4 RESIDUE 4NC 16 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT N9 3 C4 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 4NC 16 HETNAM 4NC 4-NITROCATECHOL FORMUL 4NC C6 H5 N1 O4 RESIDUE 4ND 35 CONECT C1 3 O1 N5 N4 CONECT O1 1 C1 CONECT N5 3 C1 C3 C9 CONECT C3 3 N5 C4 C8 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C5 C7 HC61 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C3 C7 HC81 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT N4 3 C1 N3 HN41 CONECT N3 3 N4 C15 HN31 CONECT N2 3 C15 HN21 HN22 CONECT N1 2 C15 HN11 CONECT C15 3 N3 N2 N1 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT HN41 1 N4 CONECT HN31 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 END HET 4ND 35 HETNAM 4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE FORMUL 4ND C14 H15 N5 O1 RESIDUE 4NF 18 CONECT N2 3 C4 C5 H1 CONECT S2 1 C4 CONECT C4 3 N2 S2 H3 CONECT O4 1 N3 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 N3 CONECT C9 3 C8 C10 H7 CONECT C10 3 C5 C9 H8 CONECT N3 3 O4 C8 O3 CONECT O3 1 N3 CONECT H1 1 N2 CONECT H3 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C10 END HET 4NF 18 HETSYN 4NF 4-NITROPHENYL ISOTHIOCYANATE, bound form HETNAM 4NF N-(4-nitrophenyl)thioformamide FORMUL 4NF C7 H6 N2 O2 S1 RESIDUE 4NH 50 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 C3 S1 C17 CONECT C3 4 C2 N1 C16 H3 CONECT N1 3 C3 C4 S2 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C2 C5 CONECT S2 4 N1 O1 O2 C6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C6 3 S2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 HN21 HN22 CONECT C16 3 C3 O4 N3 CONECT O4 1 C16 CONECT N3 3 C16 O5 HN3 CONECT O5 2 N3 HO5 CONECT C17 4 C2 H171 H172 H173 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 4NH 50 HETNAM 4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROX HETNAM 2 4NH Y-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL 4NH C17 H23 N3 O5 S2 RESIDUE 4NI 16 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT N5 3 C4 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO12 1 O12 END HET 4NI 16 HETNAM 4NI 4-nitrobutanoic acid FORMUL 4NI C4 H7 N1 O4 RESIDUE 4NL 15 CONECT C2 3 C3 C1 H1 CONECT C6 3 C5 C1 H4 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O1 CONECT C5 3 C6 C4 H3 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 H6 H7 CONECT O1 2 C4 H5 CONECT H2 1 C3 CONECT H6 1 N1 CONECT H3 1 C5 CONECT H5 1 O1 CONECT H4 1 C6 CONECT H1 1 C2 CONECT H7 1 N1 END HET 4NL 15 HETNAM 4NL 4-AMINOPHENOL FORMUL 4NL C6 H7 N1 O1 RESIDUE 4NM 19 CONECT CAA 4 SAH C1 HAA1 HAA2 CONECT SAH 2 CAA HAH CONECT CAD 3 CAF C1 HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF NAK CAG CONECT NAK 3 CAJ OAC OAB CONECT OAC 2 NAK HOA CONECT OAB 1 NAK CONECT CAG 3 CAJ CAE HAG CONECT C1 3 CAA CAD CAE CONECT CAE 3 CAG C1 HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAH 1 SAH CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOA 1 OAC END HET 4NM 19 HETNAM 4NM 4-NITROPHENYL METHANETHIOL FORMUL 4NM C7 H8 N1 O2 S1 1+ RESIDUE 4NN 25 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C7 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 4NN 25 HETNAM 4NN N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydr HETNAM 2 4NN o-2H-pyran-3-yl]acetamide FORMUL 4NN C8 H11 N1 O5 RESIDUE 4NP 20 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 P C1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT N 3 C4 O5 O6 CONECT O5 1 N CONECT O6 1 N xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 END HET 4NP 20 HETNAM 4NP 4-NITROPHENYL PHOSPHATE FORMUL 4NP C6 H6 N1 O6 P1 RESIDUE 4NS 19 CONECT O6 1 N CONECT N 3 O6 O5 C4 CONECT O5 1 N CONECT C4 3 N C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 S CONECT S 4 O1 O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S H4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H4 1 O4 END HET 4NS 19 HETSYN 4NS 4-nitrophenyl hydrogen sulfate HETNAM 4NS 4-nitrophenyl sulfate FORMUL 4NS C6 H5 N1 O6 S1 RESIDUE 4NZ 19 CONECT S 4 N1 O1 O2 C4 CONECT C1 3 C2 C6 N7 CONECT N1 3 S HN1 HN1A CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C1 O12 O13 CONECT O12 1 N7 CONECT O13 1 N7 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4NZ 19 HETNAM 4NZ 4-nitrobenzenesulfonamide FORMUL 4NZ C6 H6 N2 O4 S1 RESIDUE 4OA 67 CONECT C1 4 C10 C2 H1 H1A CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT O1B 2 C3 HO1B CONECT C2 4 C1 C3 H2 H2A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C24 HO4 CONECT O4A 1 C24 CONECT C5 4 C10 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 4OA 67 HETSYN 4OA Lithocholic acid HETNAM 4OA (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic aci HETNAM 2 4OA d FORMUL 4OA C24 H40 O3 RESIDUE 4OC 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 CM2 C2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CM4 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CM4 4 N4 HM41 HM42 HM43 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP3 1 OP3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 xxCONECT HOP2 1 OP2 END HET 4OC 41 HETNAM 4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4OC C11 H18 N3 O8 P1 RESIDUE 4OH 46 CONECT CAA 4 CAB CAC CAD HAA CONECT CAB 4 CAA CAE CAF HAB CONECT CAC 4 CAA CAG CAH HAC CONECT CAD 4 CAA CAI HAD HADA CONECT CAE 4 CAB CAJ CAK CAL CONECT CAF 4 CAB CAM OAN HAF CONECT CAG 3 CAC CAO CAP CONECT CAH 4 CAC CAK HAH HAHA CONECT CAI 4 CAD CAO HAI HAIA CONECT CAJ 4 CAE CAM OAQ HAJ CONECT CAK 4 CAE CAH HAK HAKA CONECT CAL 4 CAE HAL HALA HALB CONECT CAM 4 CAF CAJ OAR HAM CONECT OAN 2 CAF HOAN CONECT CAO 3 CAG CAI CAS CONECT CAP 3 CAG CAT HAP CONECT OAQ 2 CAJ HOAQ CONECT OAR 2 CAM HOAR CONECT CAS 3 CAO CAU HAS CONECT CAT 3 CAP CAU HAT CONECT CAU 3 CAS CAT OAV CONECT OAV 2 CAU HOAV CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HOAN 1 OAN CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HOAV 1 OAV END HET 4OH 46 HETSYN 4OH Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetro HETSYN 2 4OH l HETNAM 4OH (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene HETNAM 2 4OH -3,15,16,17-tetrol FORMUL 4OH C18 H24 O4 RESIDUE 4OJ 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 C7 CONECT O12 2 C5 P13 CONECT P13 4 O12 O1P O2P O3P CONECT O1P 1 P13 CONECT O2P 2 P13 HO2P CONECT C7 4 C6 H71C H72C H73C CONECT O3P 2 P13 HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET 4OJ 21 HETSYN 4OJ o-cresyl-phosphate HETNAM 4OJ (2-methylphenyl) dihydrogen phosphate FORMUL 4OJ C7 H9 O4 P1 RESIDUE 4OP 25 CONECT CN1 4 N H1 H2 H3 CONECT N 4 CN1 CD CA CN2 CONECT CD 4 N CG H4 H5 CONECT CG 4 CD CB OG H6 CONECT CB 4 CG CA H7 H8 CONECT CA 4 N CB C H9 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT OG 2 CG H11 CONECT CN2 4 N H12 H13 H14 CONECT H1 1 CN1 CONECT H2 1 CN1 CONECT H3 1 CN1 CONECT H4 1 CD CONECT H5 1 CD CONECT H6 1 CG CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CA CONECT HXT 1 OXT CONECT H11 1 OG CONECT H12 1 CN2 CONECT H13 1 CN2 CONECT H14 1 CN2 END HET 4OP 25 HETSYN 4OP CIS-4OH-D-PROLINE BETAINE HETNAM 4OP (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium FORMUL 4OP C7 H14 N1 O3 1+ RESIDUE 4OS 20 CONECT S 4 OB1 OB2 CG OXT CONECT OB1 1 S CONECT OB2 1 S CONECT CG 3 S CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ CH CONECT CH 4 OH HH1 HH2 HH3 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT OXT 2 S HXT CONECT HXT 1 OXT END HET 4OS 20 HETNAM 4OS 4-methoxybenzenesulfonic acid FORMUL 4OS C7 H8 O4 S1 RESIDUE 4OX 31 CONECT C7 4 C8 C6 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 3 C9 OT1 OT2 CONECT OT1 2 C10 HT1 CONECT OT2 1 C10 CONECT O1 1 C1 CONECT C1 3 O1 OH1 C2 CONECT OH1 2 C1 HH1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 3 C3 C5 O4L CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C7 C5 HC61 HC62 CONECT O4L 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HT1 1 OT1 CONECT HH1 1 OH1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 END HET 4OX 31 HETSYN 4OX 4-OXOSEBACIC ACID HETNAM 4OX 4-OXODECANEDIOIC ACID FORMUL 4OX C10 H16 O5 RESIDUE 4P5 16 CONECT C2 3 C3 C6 O1 CONECT C3 3 C2 N8 C4 CONECT C5 3 O1 C4 H5 CONECT C7 3 C9 N8 C6 CONECT C9 3 C7 O11 O10 CONECT O11 1 C9 CONECT O10 2 C9 HO10 CONECT N8 3 C3 C7 HN8 CONECT C6 3 C2 C7 H6 CONECT O1 2 C2 C5 CONECT C4 3 C3 C5 H4 CONECT H5 1 C5 CONECT HO10 1 O10 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN8 1 N8 END HET 4P5 16 HETNAM 4P5 4H-furo[3,2-b]pyrrole-5-carboxylic acid FORMUL 4P5 C7 H5 N1 O3 RESIDUE 4PA 17 CONECT CAI 3 OAD CAC OAH CONECT OAD 1 CAI CONECT CAC 4 CAI HAC1 HAC2 HAC3 CONECT OAH 2 CAI CAF CONECT CAF 4 OAH CAE HAF1 HAF2 CONECT CAE 4 CAF CAA HAE1 HAE2 CONECT CAA 4 CAE HAA1 HAA2 HAA3 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 4PA 17 HETNAM 4PA PROPYL ACETATE FORMUL 4PA C5 H10 O2 RESIDUE 4PB 19 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 P H41 H42 CONECT N 3 C1 ON HN CONECT O1 1 C1 CONECT ON 2 N HON CONECT P 4 C4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN 1 N CONECT HON 1 ON END HET 4PB 19 HETNAM 4PB N-HYDROXY-4-PHOSPHONO-BUTANAMIDE FORMUL 4PB C4 H8 N1 O5 P1 2- RESIDUE 4PC 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 3 C4 C15 H17 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 N17 xxCONECT HOP3 1 OP3 END HET 4PC 39 HETNAM 4PC 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL HETNAM 2 4PC )-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE FORMUL 4PC C12 H16 N3 O7 P1 RESIDUE 4PD 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H19 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C4 C15 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H19 1 N3 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 xxCONECT HOP3 1 OP3 END HET 4PD 39 HETNAM 4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4PD -6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE FORMUL 4PD C12 H16 N3 O7 P1 RESIDUE 4PE 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C14 C4 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C15 C4 CONECT C4 3 N3 C5 N17 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H2 1 O2 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 xxCONECT HOP3 1 OP3 END HET 4PE 39 HETNAM 4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4PE -6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL FORMUL 4PE C12 H16 N3 O7 P1 RESIDUE 4PG 34 CONECT C1 3 N1 N2 N3 CONECT C2 3 C3 C7 N1 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 C5 H81 H82 CONECT C9 3 C8 C10 O1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 2 C1 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C8 C4 C6 CONECT C6 3 C7 C5 H6 CONECT O1 1 C9 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 END HET 4PG 34 HETNAM 4PG 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine FORMUL 4PG C15 H15 N3 O1 RESIDUE 4PH 26 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE2 CE1 C33 CONECT C 3 CA O OXT CONECT C33 4 CZ H33 H33A H33B CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 4PH 26 HETNAM 4PH 4-methyl-L-phenylalanine FORMUL 4PH C10 H13 N1 O2 RESIDUE 4PI 45 CONECT C1 3 C2 C27 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C8 N12 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C37 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT C21 3 C22 C26 C37 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C27 4 C1 H271 H272 H273 CONECT C31 3 N12 O32 C4 CONECT N12 3 C7 C11 C31 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O32 1 C31 CONECT C37 4 C9 C21 H371 H372 CONECT C4 3 C3 C31 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4PI 45 HETSYN 4PI (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE HETNAM 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE FORMUL 4PI C20 H23 N1 O1 RESIDUE 4PL 19 CONECT CAA 4 CAI HAA HAAA HAAB CONECT OAB 1 CAH CONECT OAC 2 CAK HOAC CONECT CAD 3 NAF CAJ HAD CONECT CAE 4 OAG CAJ HAE HAEA CONECT NAF 2 CAD CAI CONECT OAG 2 CAE CAH CONECT CAH 3 OAB OAG CAL CONECT CAI 3 CAA NAF CAK CONECT CAJ 3 CAD CAE CAL CONECT CAK 3 OAC CAI CAL CONECT CAL 3 CAH CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE END HET 4PL 19 HETSYN 4PL 4-Pyridoxolactone HETNAM 4PL 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one FORMUL 4PL C8 H7 N1 O3 RESIDUE 4PN 32 CONECT C8 4 C9 N7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT N7 3 C8 C12 C4 CONECT C4 4 N7 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 C2 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C4 C2 H31 H32 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET 4PN 32 HETNAM 4PN 4-PIPERIDINO-PIPERIDINE FORMUL 4PN C10 H20 N2 RESIDUE 4PO 28 CONECT C1 4 C4 H1 H1A H1B CONECT N1 3 O1 C4 C5 CONECT O1 1 N1 CONECT C2 4 C4 H2 H2A H2B CONECT N2 3 O2 C8 C9 CONECT O2 1 N2 CONECT C3 4 C4 H3 H3A H3B CONECT C4 4 C1 N1 C2 C3 CONECT C5 3 N1 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 C10 H9 CONECT C10 3 C6 C9 H10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 4PO 28 HETSYN 4PO 4-POBN HETNAM 4PO alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone FORMUL 4PO C10 H14 N2 O2 RESIDUE 4PP 53 CONECT C1C 3 O2 O3 C1 CONECT O2 1 C1C CONECT O3 2 C1C HO3 CONECT N1P 2 C2P C6P CONECT C2P 3 N1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P N1 CONECT C5P 3 C4P C6P H5P CONECT C6P 3 N1P C5P H6P CONECT N1 3 C4P C4 H1N CONECT C1 4 C1C C2 C4D H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT N1A 2 C1A HN1 CONECT N2A 3 C1A HN21 HN22 CONECT C1A 3 N1A N2A C5B CONECT C1D 3 C2D C6D H1D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C1 C3D C5D CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D C3B CONECT C1B 3 C2B C6B H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C6D C2B C4B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C1A C4B C6B CONECT C6B 3 C1B C5B H6B CONECT HO3 1 O3 CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H5P 1 C5P CONECT H6P 1 C6P CONECT H1N 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H5D 1 C5D CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H6B 1 C6B END HET 4PP 53 HETNAM 4PP (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOI HETNAM 2 4PP C ACID FORMUL 4PP C23 H24 N4 O2 RESIDUE 4PR 80 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 C19 H5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C10 H7 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 C9 C13 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 N2 O3 N3 CONECT O3 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 C15 C17 CONECT C15 3 C14 C16 N4 CONECT C16 4 C15 H161 H162 H163 CONECT N4 2 C15 O4 CONECT O4 2 N4 C17 CONECT C17 3 C14 O4 C18 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C5 O5 C20 H19 CONECT O5 2 C19 HO5 CONECT C20 3 C19 O6 N5 CONECT O6 1 C20 CONECT N5 3 C20 C21 HN5 CONECT C21 4 N5 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 4PR 80 HETNAM 4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4 HETNAM 2 4PR -DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1 HETNAM 3 4PR R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE FORMUL 4PR C28 H41 N5 O6 RESIDUE 4PS 50 CONECT O19 2 P20 HO19 CONECT P20 4 O19 O21 O22 O23 CONECT O21 1 P20 CONECT O22 2 P20 HO22 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S44 H43 H43A CONECT S44 2 C43 HS44 xxCONECT HO19 1 O19 xxCONECT HO22 1 O22 xxCONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HS44 1 S44 END HET 4PS 50 HETSYN 4PS N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp HETSYN 2 4PS horyl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-be HETSYN 3 4PS ta-alaninamide HETNAM 4PS 4'-diphospho pantetheine FORMUL 4PS C11 H24 N2 O10 P2 S1 RESIDUE 4PT 79 CONECT O0F 2 C0E C0L CONECT C0E 4 O0F C0C H0E1 H0E2 CONECT C0C 4 C0E O0D C0B H0C CONECT O0D 2 C0C C0G CONECT C0B 4 C0C OP1 H0B1 H0B2 CONECT OP1 2 C0B P1 CONECT P1 4 OP1 OP3 OP2 O1 CONECT OP3 2 P1 HP3 CONECT OP2 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT P3 4 O3 O11 O10 O12 CONECT O11 2 P3 H11 CONECT O10 2 P3 H10 CONECT O12 1 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP5 OP6 OP4 CONECT OP5 2 P4 HP5 CONECT OP6 2 P4 HP6 CONECT OP4 1 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 OP8 OP7 OP9 CONECT OP8 2 P5 HP8 CONECT OP7 2 P5 HP7 CONECT OP9 1 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HB CONECT C0L 3 O0F O0M C0N CONECT O0M 1 C0L CONECT C0N 4 C0L C0P H0N1 H0N2 CONECT C0P 4 C0N C0Q H0P1 H0P2 CONECT C0Q 4 C0P H0Q1 H0Q2 H0Q3 CONECT C0G 4 O0D O0H C0I H0G CONECT O0H 2 C0G H0H CONECT C0I 4 C0G C0J H0I1 H0I2 CONECT C0J 4 C0I C0K H0J1 H0J2 CONECT C0K 4 C0J H0K1 H0K2 H0K3 CONECT H0E1 1 C0E CONECT H0E2 1 C0E CONECT H0C 1 C0C CONECT H0B1 1 C0B CONECT H0B2 1 C0B xxCONECT HP3 1 OP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 xxCONECT H11 1 O11 xxCONECT H10 1 O10 CONECT H4 1 C4 xxCONECT HP5 1 OP5 xxCONECT HP6 1 OP6 CONECT H5 1 C5 xxCONECT HP8 1 OP8 xxCONECT HP7 1 OP7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT H0N1 1 C0N CONECT H0N2 1 C0N CONECT H0P1 1 C0P CONECT H0P2 1 C0P CONECT H0Q1 1 C0Q CONECT H0Q2 1 C0Q CONECT H0Q3 1 C0Q CONECT H0G 1 C0G CONECT H0H 1 O0H CONECT H0I1 1 C0I CONECT H0I2 1 C0I CONECT H0J1 1 C0J CONECT H0J2 1 C0J CONECT H0K1 1 C0K CONECT H0K2 1 C0K CONECT H0K3 1 C0K END HET 4PT 79 HETSYN 4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE HETNAM 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(P HETNAM 2 4PT HOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-( HETNAM 3 4PT 1-HYDROXYBUTOXY)PROPYL BUTYRATE FORMUL 4PT C17 H36 O22 P4 RESIDUE 4PY 49 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 N7 H5 CONECT C6 4 C10 C2 H61 H62 CONECT C8 3 C3 C11 H8 CONECT C10 4 C6 C12 N13 H10 CONECT C15 3 C17 O14 C16 CONECT C17 3 C15 N19 H17 CONECT C20 3 C22 C18 N23 CONECT C21 3 C18 N19 H21 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C26 C27 CONECT C26 3 C24 C25 N28 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 N7 CONECT N7 2 C5 C3 CONECT C9 3 C4 C11 H9 CONECT C11 4 C8 C9 H111 H112 CONECT C12 4 C10 O14 H121 H122 CONECT N13 3 C10 H131 H132 CONECT O14 2 C15 C12 CONECT C16 3 C15 C18 H16 CONECT C18 3 C20 C21 C16 CONECT N19 2 C17 C21 CONECT N23 2 C20 C25 CONECT C25 4 C26 N23 H251 H252 CONECT C27 3 C24 N29 H27 CONECT N28 2 C26 N29 CONECT N29 2 C27 N28 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 END HET 4PY 49 HETNAM 4PY (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN HETNAM 2 4PY -5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL 4PY C22 H20 N6 O1 RESIDUE 4PZ 12 CONECT C3 3 N2 C4 H3 CONECT N2 3 C3 N1 HN2 CONECT N1 2 N2 C5 CONECT C4 3 C3 C19 C5 CONECT C19 4 C4 H19 H19A H19B CONECT C5 3 N1 C4 H5 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H5 1 C5 END HET 4PZ 12 HETNAM 4PZ 4-methyl-1H-pyrazole FORMUL 4PZ C4 H6 N2 RESIDUE 4QB 68 CONECT O37 1 C6 CONECT C6 3 O37 O35 C7 CONECT O35 2 C6 H35 CONECT C7 4 C6 C28 H71 H72 CONECT C28 4 C7 C18 N5 H28 CONECT C18 3 C28 O33 H18 CONECT O33 1 C18 CONECT N5 3 C28 C16 HN5 CONECT C16 3 N5 O34 C10 CONECT O34 1 C16 CONECT C10 4 C16 C9 C11 H10 CONECT C9 4 C10 C31 H91 H92 CONECT C31 4 C9 H311 H312 H313 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N4 H141 H142 CONECT N4 3 C14 C19 HN4 CONECT C19 3 N4 O36 C17 CONECT O36 1 C19 CONECT C17 3 C19 C20 C24 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N3 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 H24 CONECT N3 3 C22 C26 HN3 CONECT C26 3 N3 N1 C27 CONECT N1 2 C26 C30 CONECT C27 3 C26 N2 H27 CONECT N2 2 C27 C29 CONECT C29 3 N2 C25 C30 CONECT C25 3 C29 C8 H25 CONECT C8 3 C25 C32 H8 CONECT C30 3 N1 C29 C15 CONECT C15 3 C30 C32 H15 CONECT C32 3 C8 C15 H32 CONECT H35 1 O35 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H28 1 C28 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H32 1 C32 END HET 4QB 68 HETNAM 4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HE HETNAM 2 4QB XANOYLAMINO}-4-OXO-BUTYRIC ACID FORMUL 4QB C27 H31 N5 O5 RESIDUE 4QC 65 CONECT C1 3 C2 C C6 CONECT C2 3 C1 O2 N1 CONECT C3 3 C C4 H3 CONECT C7 3 C8 C10 N3 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C13 N2 CONECT C10 4 C7 F F1 F2 CONECT C11 4 C25 N7 H111 H112 CONECT C12 4 C24 N4 H121 H122 CONECT C13 3 C9 O1 N4 CONECT C14 3 C15 C19 N4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C20 4 N7 H201 H202 H203 CONECT C21 3 C22 C27 H21 CONECT C22 3 C21 C28 H22 CONECT C24 4 C8 C12 H241 H242 CONECT C27 3 C21 C17 C25 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O1 1 C13 CONECT N2 3 C9 N3 C5 CONECT N3 2 C7 N2 CONECT N4 3 C12 C13 C14 CONECT C 3 C1 C3 H CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C17 3 C16 C27 C18 CONECT C18 3 C19 C17 H18 CONECT C25 3 C11 C27 C29 CONECT N7 3 C11 C20 C23 CONECT C23 4 N7 H231 H232 H233 CONECT O2 1 C2 CONECT N1 3 C2 HN11 HN12 CONECT C28 3 C22 C29 H28 CONECT C29 3 C25 C28 H29 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H 1 C CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H28 1 C28 CONECT H29 1 C29 END HET 4QC 65 HETNAM 4QC 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3- HETNAM 2 4QC (TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C] HETNAM 3 4QC PYRIDIN-1-YL]BENZAMIDE FORMUL 4QC C29 H26 F3 N5 O2 RESIDUE 4QS 83 CONECT CAB 4 OAW HAB1 HAB2 HAB3 CONECT OAW 2 CAB CBL CONECT CBL 4 OAW CAQ CBO HBL CONECT CAQ 3 CBL CAO HAQ CONECT CAO 3 CAQ CAP HAO CONECT CAP 3 CAO CBA HAP1 CONECT CBA 3 CAP CAD CBC CONECT CAD 4 CBA HAD1 HAD2 HAD3 CONECT CBC 3 CBA OAK NAU CONECT OAK 1 CBC CONECT NAU 3 CBC CBF HAU CONECT CBF 3 NAU CBI CBD CONECT CBI 3 CBF OAM CBE CONECT OAM 1 CBI CONECT CBD 3 CBF CAF CBH CONECT CAF 4 CBD HAF1 HAF2 HAF3 CONECT CBH 3 CBD OAL CBG CONECT OAL 1 CBH CONECT CBG 3 CBH OAV CBE CONECT OAV 2 CBG CAA CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT CBE 3 CBI CBG CAS CONECT CAS 4 CBE CBJ HAS1 HAS2 CONECT CBJ 4 CAS CAG CAT HBJ CONECT CAG 4 CBJ HAG1 HAG2 HAG3 CONECT CAT 4 CBJ CBM HAT1 HAT2 CONECT CBM 4 CAT OAX CBN HBM CONECT OAX 2 CBM CAC CONECT CAC 4 OAX HAC1 HAC2 HAC3 CONECT CBN 4 CBM OAN CBK HBN CONECT OAN 2 CBN HAN CONECT CBK 4 CBN CAH CAR HBK CONECT CAH 4 CBK HAH1 HAH2 HAH3 CONECT CAR 3 CBK CBB HAR1 CONECT CBB 3 CAR CAE CBO CONECT CAE 4 CBB HAE1 HAE2 HAE3 CONECT CBO 4 CBL CBB OAY HBO CONECT OAY 2 CBO CAZ CONECT CAZ 3 OAY OAJ NAI CONECT OAJ 1 CAZ CONECT NAI 3 CAZ HAI1 HAI2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBL 1 CBL CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAP1 1 CAP CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAU 1 NAU CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBJ 1 CBJ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAN 1 OAN CONECT HBK 1 CBK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAR1 1 CAR CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HBO 1 CBO CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 4QS 83 HETNAM 4QS [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15, HETNAM 2 4QS 19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)- HETNAM 3 4QS 17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10 HETNAM 4 4QS -yl] carbamate FORMUL 4QS C30 H42 N2 O9 RESIDUE 4R8 57 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8 HOT CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 O3 C3 CONECT O3 1 C4 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HOT 1 C8 END HET 4R8 57 HETSYN 4R8 4-OXODOCOSAHEXAENOIC ACID HETNAM 4R8 (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaeno HETNAM 2 4R8 ic acid FORMUL 4R8 C22 H32 O3 RESIDUE 4RB 42 CONECT C1G 3 C1E C1S H1G CONECT C1E 3 C1G C1R H1E CONECT C1R 3 C1E C1Q C1F CONECT C1Q 3 C1R O1D O1B CONECT O1D 2 C1Q H18 CONECT O1B 1 C1Q CONECT C1F 3 C1R C1H H1F CONECT C1H 3 C1F C1S H1H CONECT C1S 3 C1G C1H C1U CONECT C1U 3 C1S C1K N1X CONECT C1K 3 C1U N1N H1K CONECT N1N 2 C1K C1V CONECT C1V 3 N1N C1J N1X CONECT C1J 3 C1V C1I H1J CONECT C1I 3 C1J C1T H1I CONECT N1X 3 C1U C1V N1O CONECT N1O 2 N1X C1T CONECT C1T 3 C1I N1O N1P CONECT N1P 3 C1T C1W HN1P CONECT C1W 4 N1P C1L C1M H1W CONECT C1L 4 C1W C1A H1L H1LA CONECT C1A 4 C1L H1A H1AA H1AB CONECT C1M 4 C1W O1C H1M H1MA CONECT O1C 2 C1M HO1C CONECT H1G 1 C1G CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1K 1 C1K CONECT H1J 1 C1J CONECT H1I 1 C1I CONECT HN1P 1 N1P CONECT H1W 1 C1W CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HO1C 1 O1C CONECT H18 1 O1D END HET 4RB 42 HETNAM 4RB 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b HETNAM 2 4RB ]pyridazin-3-yl)benzoic acid FORMUL 4RB C17 H18 N4 O3 RESIDUE 4RG 29 CONECT CAA 3 CAB OAH OAI CONECT CAB 3 CAA CAC CAG CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAJ CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAB CAF HAG CONECT OAH 2 CAA HOAH CONECT OAI 1 CAA CONECT CAJ 4 CAD OAK HAJ HAJA CONECT OAK 2 CAJ CAL CONECT CAL 3 OAK CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET 4RG 29 HETNAM 4RG 3-(phenoxymethyl)benzoic acid FORMUL 4RG C14 H12 O3 RESIDUE 4RR 41 CONECT O3 1 C2 CONECT C2 3 O3 C1 N4 CONECT C1 4 C2 C6 H11A H12 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 O10 CONECT C16 3 C9 C19 O17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C7 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C11 C14 H151 H152 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT H11A 1 C1 CONECT H12 1 C1 END HET 4RR 41 HETSYN 4RR (R)-ROLIPRAM HETNAM 4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2 HETNAM 2 4RR -ONE FORMUL 4RR C16 H21 N1 O3 RESIDUE 4SB 41 CONECT C 4 N C16 H HA CONECT N 3 C HN HNA CONECT O 2 C08 HO CONECT BR 1 C09 CONECT C01 3 C02 C06 C10 CONECT N01 2 C02 N02 CONECT O01 1 C03 CONECT C02 3 C01 N01 H02 CONECT N02 3 N01 C03 HN02 CONECT C03 3 O01 N02 C04 CONECT C04 4 C03 C05 C16 H04 CONECT C05 3 C04 C11 C15 CONECT C06 3 C01 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 O C07 C09 CONECT C09 3 BR C08 C10 CONECT C10 3 C01 C09 H10 CONECT C11 3 C05 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C05 C14 H15 CONECT C16 4 C C04 H16 H16A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H02 1 C02 CONECT HN02 1 N02 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 4SB 41 HETNAM 4SB (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid HETNAM 2 4SB ene]-2-phenylbutanehydrazide FORMUL 4SB C17 H18 Br1 N3 O2 RESIDUE 4SC 36 CONECT P 3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 S4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 C6 C5M H5 CONECT C6 4 N1 C5 H61 H62 CONECT C5M 4 C5 H71 H72 H73 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M END HET 4SC 36 HETNAM 4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP FORMUL 4SC C10 H16 N3 O5 P1 S1 RESIDUE 4SH 56 CONECT C8 3 O2 C9 N3 CONECT O2 1 C8 CONECT C9 4 C8 N4 H9 H9A CONECT N4 3 C9 C14 C17 CONECT O3 2 C15 C16 CONECT C14 4 N4 C15 H14 H14A CONECT C17 4 N4 C16 H17 H17A CONECT C15 4 O3 C14 H15 H15A CONECT C16 4 O3 C17 H16 H16A CONECT C1 3 C2 C5 C7 CONECT O1 1 C2 CONECT S1 2 C6 C7 CONECT C2 3 C1 O1 N2 CONECT N3 3 C8 C7 HN3 CONECT C5 3 C1 C6 C10 CONECT C6 3 S1 C5 C13 CONECT C7 3 C1 S1 N3 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C6 C12 H13 H13A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 C22 C18 CONECT C22 3 C4 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C4 C19 H18 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET 4SH 56 HETNAM 4SH N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrah HETNAM 2 4SH ydro-1-benzothiophene-3-carboxamide FORMUL 4SH C22 H27 N3 O3 S1 RESIDUE 4SM 5 CONECT S1 1 MO1 CONECT MO1 4 S1 S2 S3 S4 CONECT S2 1 MO1 CONECT S3 1 MO1 CONECT S4 1 MO1 END HET 4SM 5 HETNAM 4SM TETRATHIOMOLYBDATE FORMUL 4SM Mo1 S4 2- RESIDUE 4SO 20 CONECT OAA 1 SAF CONECT OAB 1 CAH CONECT CAC 3 CAD CAI HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD SAF CAK CONECT SAF 4 OAA CAE NAG OAL CONECT NAG 3 SAF HNAG HNAA CONECT CAH 3 OAB CAI OAM CONECT CAI 3 CAC CAH CAJ CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAE CAJ HAK CONECT OAL 1 SAF CONECT OAM 2 CAH HOAM CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HOAM 1 OAM END HET 4SO 20 HETNAM 4SO 4-sulfamoylbenzoic acid FORMUL 4SO C7 H7 N1 O4 S1 RESIDUE 4SP 50 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N26 3 S23 H261 H262 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O24 O25 CONECT O24 1 S23 CONECT O25 1 S23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET 4SP 50 HETNAM 4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE FORMUL 4SP C18 H22 N6 O3 S1 RESIDUE 4SR 41 CONECT O15 1 C14 CONECT C14 3 O15 C16 N13 CONECT C16 4 C14 C11 H161 H162 CONECT C11 4 C16 C12 C10 H11 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C14 C12 H13 CONECT C10 3 C11 C17 C9 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C1 H18 CONECT C1 3 C18 O19 C2 CONECT O19 2 C1 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C2 3 C1 C9 O3 CONECT C9 3 C10 C2 H9 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 4SR 41 HETSYN 4SR (S)-ROLIPRAM HETNAM 4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2 HETNAM 2 4SR -ONE FORMUL 4SR C16 H21 N1 O3 RESIDUE 4ST 65 CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT OAQ 2 CAB CBF CONECT CBF 4 OAQ CBD CBI HBF CONECT CBD 4 CBF NAO CAN HBD CONECT NAO 3 CBD CAA HNO CONECT CAA 4 NAO HAA1 HAA2 HAA3 CONECT CAN 4 CBD CBE HAN1 HAN2 CONECT CBE 4 CAN OAR NBG HBE CONECT OAR 2 CBE CBI CONECT CBI 4 CBF OAR CAC NBH CONECT CAC 4 CBI HAC1 HAC2 HAC3 CONECT NBH 3 CBI CAY CBC CONECT CAY 3 NBH CAH CAX CONECT CAH 3 CAY CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAX HAG CONECT CAX 3 CAY CAG CBA CONECT CBA 3 CAX CBC CAU CONECT CBC 3 NBH CBA CBB CONECT CBB 3 CBC NBG CAZ CONECT NBG 3 CBE CBB CAV CONECT CAV 3 NBG CAL CAT CONECT CAL 4 CAV CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAK HAI1 HAI2 CONECT CAK 4 CAI CAT HAK1 HAK2 CONECT CAT 3 CAV CAK CAZ CONECT CAZ 3 CBB CAT CAW CONECT CAW 3 CAZ CAU CAS CONECT CAU 3 CBA CAW CAM CONECT CAM 4 CAU NAP HAM1 HAM2 CONECT NAP 3 CAM CAS HAP CONECT CAS 3 CAW NAP OAD CONECT OAD 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBF 1 CBF CONECT HBD 1 CBD CONECT HNO 1 NAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBE 1 CBE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP 1 NAP END HET 4ST 65 HETSYN 4ST AFN941 HETNAM 4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE FORMUL 4ST C28 H30 N4 O3 RESIDUE 4SU 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 S4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT S4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 4SU 34 HETNAM 4SU 4-THIOURIDINE-5'-MONOPHOSPHATE FORMUL 4SU C9 H13 N2 O8 P1 S1 RESIDUE 4T9 42 CONECT C3 4 O1 H31C H32C H33C CONECT O1 2 C3 C2 CONECT C2 3 O1 C4 C1 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C17 N CONECT C17 3 C6 C1 H17 CONECT C1 3 C2 C17 O CONECT O 2 C1 C CONECT C 4 O HC1 HC2 HC3 CONECT N 3 C6 C7 H CONECT C7 3 N C16 N1 CONECT C16 3 C7 C10 H16 CONECT C10 3 C16 N2 C9 CONECT N2 3 C10 C11 H2 CONECT C11 3 N2 C15 C12 CONECT C15 3 C11 C9 H15 CONECT C9 3 C10 C15 C8 CONECT C8 3 C9 N1 H8 CONECT N1 2 C7 C8 CONECT C12 3 C11 C14 C13 CONECT C14 3 C12 N4 H14 CONECT N4 3 C14 N3 HA CONECT N3 2 N4 C13 CONECT C13 3 C12 N3 H13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H16 1 C16 CONECT H2 1 N2 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HA 1 N4 END HET 4T9 42 HETNAM 4T9 N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[ HETNAM 2 4T9 3,2-c]pyridin-6-amine FORMUL 4T9 C18 H17 N5 O2 RESIDUE 4TA 76 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C5 3 C5M C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1B C2 CONECT C1B 4 N1 C2B O4' H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H1 CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PD CONECT PD 4 O5' O2D O1D OCD CONECT O2D 1 PD CONECT O1D 1 PD CONECT OCD 2 PD PC CONECT PC 4 OCD O1C O2C OBC CONECT O1C 1 PC CONECT O2C 1 PC CONECT OBC 2 PC PB CONECT PB 4 OBC O2B O1B OAB CONECT O2B 1 PB CONECT O1B 1 PB CONECT OAB 2 PB PA CONECT PA 4 OAB O1A O2A OA CONECT O1A 1 PA CONECT O2A 1 PA CONECT OA 2 PA C5' CONECT C5' 4 OA C4' H5B H5D CONECT C4' 4 C5' O1' C3' H4' CONECT O1' 2 C4' C1' CONECT C1' 4 O1' C2' N9A H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT O4' 2 C1B C4B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT H1 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT HN3 1 N3 END HET 4TA 76 HETNAM 4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHA HETNAM 2 4TA TE FORMUL 4TA C20 H25 N7 O20 P4 4- RESIDUE 4TB 21 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 END HET 4TB 21 HETNAM 4TB 4-(2-THIENYL)BUTYRIC ACID FORMUL 4TB C8 H10 O2 S1 RESIDUE 4TC 80 CONECT O1G 2 PG H1G CONECT PG 4 O1G O3G O3P C3B CONECT O3G 1 PG CONECT O3P 2 PG P CONECT P 4 O3P O5U O2P O1P CONECT O5U 2 P C5U CONECT C5U 4 O5U C4U H5U1 H5U2 CONECT C4U 4 C5U O4U C3U H4U CONECT O4U 2 C4U C1U CONECT C1U 4 O4U N1V C2U H1U CONECT N1V 3 C1U C2V C6V CONECT C2V 3 N1V O2V N3V CONECT O2V 1 C2V CONECT N3V 3 C2V C4V H3V CONECT C4V 3 N3V O4V C5V CONECT O4V 1 C4V CONECT C5V 3 C4V C6V H5V CONECT C6V 3 N1V C5V H6V CONECT C2U 4 C1U O2U C3U H2U CONECT O2U 2 C2U HA CONECT C3U 4 C4U C2U O3U H3U CONECT O3U 2 C3U HB CONECT O2P 1 P CONECT O1P 2 P H1P CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HD CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H5U1 1 C5U CONECT H5U2 1 C5U CONECT H4U 1 C4U CONECT H3U 1 C3U CONECT H1U 1 C1U CONECT H2U 1 C2U CONECT H6V 1 C6V CONECT H3V 1 N3V CONECT H5V 1 C5V CONECT HA 1 O2U CONECT HB 1 O3U CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 xxCONECT H1P 1 O1P xxCONECT H1A 1 O1A xxCONECT H2B 1 O2B xxCONECT H1G 1 O1G END HET 4TC 80 HETNAM 4TC P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE T HETNAM 2 4TC ETRAPHOSPHATE FORMUL 4TC C20 H29 N7 O20 P4 RESIDUE 4TN 59 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA OAS HAP1 HAP2 CONECT OAS 2 CAP CAW CONECT CAW 3 OAS CAN CAY CONECT CAN 3 CAW CAZ HAN CONECT CAZ 3 CAN CBB CBA CONECT CBB 4 CAZ CAB CAC CAQ CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAC 4 CBB HAC1 HAC2 HAC3 CONECT CAQ 4 CBB CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CBC HAR1 HAR2 CONECT CBC 4 CAR CAD CAE CBA CONECT CAD 4 CBC HAD1 HAD2 HAD3 CONECT CAE 4 CBC HAE1 HAE2 HAE3 CONECT CBA 3 CAZ CBC CAO CONECT CAO 3 CBA CAY HAO CONECT CAY 3 CAW CAO CAX CONECT CAX 3 CAY CAM CAV CONECT CAM 3 CAX CAU HAM CONECT CAV 3 CAX OAH CAL CONECT OAH 2 CAV HAH CONECT CAL 3 CAV CAK HAL CONECT CAK 3 CAL CAU HAK CONECT CAU 3 CAM CAK CAJ CONECT CAJ 3 CAU CAI HAJ CONECT CAI 3 CAJ CAT HAI CONECT CAT 3 CAI OAG OAF CONECT OAG 2 CAT HAG CONECT OAF 1 CAT CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 4TN 59 HETNAM 4TN (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHY HETNAM 2 4TN DRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID FORMUL 4TN C25 H30 O4 RESIDUE 4TP 23 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB OP4 HG21 HG22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OP4 2 CG2 P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HXT 1 OXT xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 4TP 23 HETNAM 4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE FORMUL 4TP C4 H10 N1 O7 P1 RESIDUE 4TR 40 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR CONECT C7 4 C4 N3 H71 H72 CONECT C8 2 N2 C9 CONECT N2 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C7 C12 N6 CONECT N4 2 N5 C15 CONECT N5 2 N4 C17 CONECT C17 3 N5 N6 H17 CONECT N6 3 N3 C17 C15 CONECT C15 3 N4 N6 H15 CONECT BR 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 END HET 4TR 40 HETSYN 4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4 HETSYN 2 4TR H-[1,2,4]-TRIAZOLE HETNAM 4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO HETNAM 2 4TR ]METHYL}PHENYL SULFAMATE FORMUL 4TR C16 H13 Br1 N6 O3 S1 RESIDUE 4TT 30 CONECT C5 3 C10 C9 C2 CONECT C6 4 C2 C11 H6 H6A CONECT C7 3 C13 C3 C12 CONECT C10 3 C5 C16 H10 CONECT C13 3 C7 N14 H13 CONECT C15 3 C17 C9 H15 CONECT C17 3 C15 C16 H17 CONECT N4 3 C9 C1 HN4 CONECT C9 3 C5 C15 N4 CONECT C16 3 C10 C17 H16 CONECT C1 3 N4 C3 C2 CONECT C3 3 C7 C1 N8 CONECT N8 3 C3 N14 HN8 CONECT N14 2 C13 N8 CONECT C2 3 C5 C6 C1 CONECT C11 4 C6 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET 4TT 30 HETNAM 4TT 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1, HETNAM 2 4TT 2-b]indole FORMUL 4TT C14 H13 N3 RESIDUE 4TZ 40 CONECT S2 4 O1 O2 O3 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT O3 2 S2 C14 CONECT N1 3 S2 HN11 HN12 CONECT N2 3 N3 C3 C10 CONECT N3 3 N2 C1 C2 CONECT N4 2 N5 C1 CONECT N5 2 N4 C2 CONECT N6 1 C9 CONECT C1 3 N3 N4 H1 CONECT C2 3 N3 N5 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 2 N6 C6 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4TZ 40 HETSYN 4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4 HETSYN 2 4TZ ]-TRIAZOLE HETNAM 4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL} HETNAM 2 4TZ PHENYL SULFAMATE FORMUL 4TZ C16 H14 N6 O3 S1 RESIDUE 4U7 31 CONECT B1 4 O2 O3 O4 C6 CONECT C1 4 N1 C2 C3 C9 CONECT F1 1 C9 CONECT N1 3 C1 H1N1 H2N1 CONECT O1 2 C2 H151 CONECT C2 3 C1 O1 O5 CONECT F2 1 C9 CONECT O2 2 B1 HO2 CONECT C3 4 C1 C4 H13 H23 CONECT O3 2 B1 HO3 CONECT C4 4 C3 C5 H14 H24 CONECT O4 2 B1 HO4 CONECT C5 4 C4 C6 H15 H25 CONECT O5 1 C2 CONECT C6 4 B1 C5 H16 H26 CONECT C9 4 C1 F1 F2 H9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT HO2 1 O2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT HO3 1 O3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT HO4 1 O4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H9 1 C9 CONECT H151 1 O1 END HET 4U7 31 HETNAM 4U7 [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)b HETNAM 2 4U7 orate(1-) FORMUL 4U7 C7 H15 B1 F2 N1 O5 1- RESIDUE 4UB 31 CONECT C1 3 C2 CAO H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CAO H5 CONECT C8 3 N9 C13 H8 CONECT N9 2 C8 N10 CONECT N10 3 N9 C12 H10 CONECT C12 3 N10 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 NAT H15 CONECT C17 3 N18 NAT C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 CAO NAT CONECT CAO 3 C1 C5 C20 CONECT NAT 3 C15 C17 C20 CONECT C22 3 C17 N23 H22 CONECT N23 2 C14 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H19 1 C19 END HET 4UB 31 HETNAM 4UB 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE FORMUL 4UB C15 H11 N5 RESIDUE 4UN 53 CONECT O16 1 S13 CONECT S13 4 O16 O14 O15 N8 CONECT O14 1 S13 CONECT O15 2 S13 H15 CONECT N8 3 S13 C4 HN8 CONECT C4 3 N8 C5 C1 CONECT C5 3 C4 C2 H5 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C49 CONECT C3 3 C6 C1 H3 CONECT C1 3 C4 C3 H1 CONECT C49 4 C6 C10 H491 H492 CONECT C10 4 C49 C17 C18 C19 CONECT C17 3 C10 N22 N23 CONECT N22 2 C17 O29 CONECT O29 2 N22 C27 CONECT C27 3 O29 C28 N23 CONECT C28 4 C27 H281 H282 H283 CONECT N23 2 C17 C27 CONECT C18 3 C10 N20 N21 CONECT N20 2 C18 O25 CONECT O25 2 N20 C26 CONECT C26 3 O25 C24 N21 CONECT C24 4 C26 H241 H242 H243 CONECT N21 2 C18 C26 CONECT C19 4 C10 C36 H191 H192 CONECT C36 3 C19 C40 C41 CONECT C40 3 C36 C43 H40 CONECT C43 3 C40 C39 H43 CONECT C39 3 C43 C42 H39 CONECT C42 3 C39 C41 H42 CONECT C41 3 C36 C42 H41 CONECT H15 1 O15 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H41 1 C41 END HET 4UN 53 HETNAM 4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROP HETNAM 2 4UN YL]PHENYL}SULFAMIC ACID FORMUL 4UN C21 H21 N5 O5 S1 RESIDUE 4UP 38 CONECT N2 3 C1 H1 H2 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 H3 CONECT C2 3 C1 C11 C3 CONECT C11 3 C2 C10 H4 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C12 CONECT C6 3 C5 C7 H9 CONECT C12 4 C7 C13 O H10 CONECT C13 4 C12 O C14 H11 CONECT O 2 C12 C13 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H12 CONECT C18 3 C19 C17 H13 CONECT C17 3 C18 C16 H14 CONECT C16 3 C17 C15 H15 CONECT C15 3 C14 C16 H16 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C11 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C6 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C17 CONECT H15 1 C16 CONECT H16 1 C15 END HET 4UP 38 HETNAM 4UP 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximid HETNAM 2 4UP amide FORMUL 4UP C19 H16 N2 O1 RESIDUE 4V2 19 CONECT OAA 2 CAJ HAA CONECT CAJ 3 OAA CAF CAD CONECT CAF 3 CAJ CAL HAF CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAL HAE CONECT CAL 3 CAF CAE CAM CONECT CAM 3 CAL OAI NAH CONECT OAI 2 CAM CAK CONECT NAH 2 CAM NAG CONECT NAG 2 NAH CAK CONECT CAK 3 OAI NAG SAB CONECT SAB 2 CAK HAB CONECT HAA 1 OAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAB 1 SAB END HET 4V2 19 HETNAM 4V2 3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL FORMUL 4V2 C8 H6 N2 O2 S1 RESIDUE 4VA 48 CONECT F 1 C28 CONECT CL 1 C18 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N5 C15 H3 CONECT N5 4 C3 C8 HN5 HN5A CONECT C8 4 N5 C10 C11 H8 CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 HN14 HN1A CONECT C15 3 C3 C16 C28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL C17 C20 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 F C15 C20 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 4VA 48 HETNAM 4VA (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphen HETNAM 2 4VA yl)propyl]-4-oxobutan-2-aminium FORMUL 4VA C19 H23 Cl1 F1 N2 O2 1+ RESIDUE 4VQ 50 CONECT CAD 4 CAT HAD1 HAD2 HAD3 CONECT CAT 3 CAD CAK CBA CONECT CAK 3 CAT CAV HAK CONECT CBA 3 CAT CAS CAI CONECT CAS 3 CBA OAG OAF CONECT OAG 1 CAS CONECT OAF 2 CAS HAF CONECT CAI 3 CBA CAH HAI CONECT CAH 3 CAI CAV HAH CONECT CAV 3 CAK CAH CBB CONECT CBB 3 CAV NAO CAU CONECT NAO 2 CBB CAX CONECT CAU 3 CBB NAE NAN CONECT NAE 3 CAU HAE1 HAE2 CONECT NAN 2 CAU CAJ CONECT CAJ 3 NAN CAX HAJ CONECT CAX 3 NAO CAJ CAW CONECT CAW 3 CAX CAM CAL CONECT CAM 3 CAW CAZ HAM CONECT CAL 3 CAW CAY HAL CONECT CAY 3 CAL OAP CBC CONECT OAP 2 CAY CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT CBC 3 CAY OAR CAZ CONECT OAR 2 CBC CAC CONECT CAC 4 OAR HAC1 HAC2 HAC3 CONECT CAZ 3 CAM CBC OAQ CONECT OAQ 2 CAZ CAB CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 OAF CONECT HAH 1 CAH CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET 4VQ 50 HETNAM 4VQ 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me HETNAM 2 4VQ thylbenzoic acid FORMUL 4VQ C21 H21 N3 O5 RESIDUE 4WF 28 CONECT C 3 O CA NAL CONECT N 3 CA HN1 HN2 CONECT O 2 C HO CONECT CA 3 C N CB CONECT CB 3 CA OAN NAB CONECT OAC 1 CA0 CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CA0 3 OAC NAL NAB CONECT CAJ 4 NAL CAQ HAJ1 HAJ2 CONECT NAL 3 C CA0 CAJ CONECT OAN 1 CB CONECT NAB 3 CB CA0 HAB CONECT CAQ 3 CAH CAI CAJ CONECT HN1 1 N CONECT HN2 1 N CONECT HAB 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HO 1 O END HET 4WF 28 HETNAM 4WF 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dion HETNAM 2 4WF e FORMUL 4WF C11 H11 N3 O3 RESIDUE 4WL 16 CONECT O2 1 C1 CONECT C1 3 O2 O3 C4 CONECT O3 2 C1 H3 CONECT C4 3 C1 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 S11 CONECT C7 3 C6 N8 C9 CONECT N8 3 C4 C7 H8 CONECT S11 2 C6 C10 CONECT C10 3 S11 C9 H10 CONECT C9 3 C7 C10 H9 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 4WL 16 HETNAM 4WL 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID FORMUL 4WL C7 H5 N1 O2 S1 RESIDUE 4X4 46 CONECT N1 3 C2 C6 HN1 CONECT O1 2 C21 C24 CONECT C2 3 N1 C3 C7 CONECT N2 3 C3 C8 C10 CONECT O2 1 C20 CONECT C3 3 C2 N2 C4 CONECT N3 2 C12 C14 CONECT O3 2 C6 C28 CONECT C4 3 C3 C5 H4 CONECT N4 3 C18 C20 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 O3 C5 CONECT C7 3 C2 C8 C17 CONECT C8 3 N2 C7 C12 CONECT C10 3 N2 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N3 C8 C11 CONECT C14 3 N3 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C7 C18 H17 H17A CONECT C18 4 N4 C17 H18 H18A CONECT C20 3 O2 N4 C21 CONECT C21 3 O1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 O1 C23 H24 CONECT C28 4 O3 H28 H28A H28B CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN1 1 N1 END HET 4X4 46 HETNAM 4X4 N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11 HETNAM 2 4X4 -yl)ethyl]furan-2-carboxamide FORMUL 4X4 C21 H18 N4 O3 RESIDUE 4XB 54 CONECT C 4 C1 H HA HB CONECT N 3 C10 C11 HN CONECT O 2 C2 C3 CONECT C1 3 C C2 C13 CONECT O1 2 C7 C8 CONECT C2 3 O C1 C14 CONECT O2 1 C14 CONECT C3 3 O C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C6 C13 CONECT C8 4 O1 C9 C12 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N C9 H10 H10A CONECT C11 4 N C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C13 3 C1 C3 C7 CONECT C14 3 C2 O2 OAR CONECT C15 4 OAQ H15 H15A H15B CONECT C19 4 C20 OAR H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 OAQ CONECT C25 3 C20 C24 H25 CONECT OAQ 2 C15 C24 CONECT OAR 2 C14 C19 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET 4XB 54 HETNAM 4XB 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzof HETNAM 2 4XB uran-2-carboxylate FORMUL 4XB C23 H25 N1 O5 RESIDUE 4XX 14 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 3 CAA OAE CAH CONECT OAE 2 CAG CAD CONECT CAD 4 OAE CAF H4 H5 CONECT CAF 3 CAD OAB CAH CONECT OAB 1 CAF CONECT CAH 3 CAG CAF OAC CONECT OAC 2 CAH H6 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 OAC END HET 4XX 14 HETNAM 4XX 4-hydroxy-5-methylfuran-3(2H)-one FORMUL 4XX C5 H6 O3 RESIDUE 4YM 52 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 O03 H02 H02A CONECT O03 2 C02 C04 CONECT C04 3 O03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C22 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C21 CONECT N10 3 C09 N11 HN10 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 C21 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 2 C17 N19 CONECT N19 1 C18 CONECT C20 3 C13 C17 H20 CONECT C21 3 C09 C12 C22 CONECT C22 3 C06 C21 N23 CONECT N23 3 C22 C24 C30 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 C30 H27 CONECT C28 4 C27 N29 H28 H28A CONECT N29 3 C28 HN29 HN2A CONECT C30 4 N23 C27 H30 H30A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET 4YM 52 HETNAM 4YM ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyano HETNAM 2 4YM phenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate FORMUL 4YM C21 H22 N6 O3 RESIDUE 501 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C42 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL41 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 C11 H10 CONECT C11 3 N10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N16 CONECT N14 3 C13 N15 C19 CONECT N15 2 C11 N14 CONECT N16 2 C13 C17 CONECT C17 3 N16 C18 C37 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 N21 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C26 H291 H292 H293 CONECT C37 4 C17 H371 H372 H373 CONECT CL41 1 C5 CONECT C42 4 C2 H421 H422 H423 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 501 45 HETNAM 501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TR HETNAM 2 501 IAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE FORMUL 501 C17 H21 Cl1 N6 RESIDUE 505 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 N3 C4 H2 CONECT N3 3 C2 H3N1 H3N2 CONECT C4 4 C2 O5 H4C1 H4C2 CONECT O5 2 C4 C6 CONECT C6 3 O5 C7 C12 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C13 CONECT C13 4 C12 H131 H132 H133 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 505 30 HETNAM 505 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine FORMUL 505 C11 H17 N1 O1 RESIDUE 506 45 CONECT OAC 1 CBC CONECT CBC 3 OAC NAS NBD CONECT NAS 3 CBC CBB H1 CONECT CBB 3 NAS OAB CAK CONECT OAB 1 CBB CONECT CAK 3 CBB CAL H2 CONECT CAL 3 CAK NBD H3 CONECT NBD 3 CBC CAL CAR CONECT CAR 4 NBD CAQ H4 H5 CONECT CAQ 4 CAR OAT H6 H7 CONECT OAT 2 CAQ CBA CONECT CBA 3 OAT CAO CAZ CONECT CAO 3 CBA CAV H8 CONECT CAV 3 CAO FAD CAI CONECT FAD 1 CAV CONECT CAI 3 CAV CAJ H9 CONECT CAJ 3 CAI CAZ H10 CONECT CAZ 3 CBA CAJ OAU CONECT OAU 2 CAZ CAY CONECT CAY 3 OAU CAP CAN CONECT CAP 3 CAY CAX H11 CONECT CAN 3 CAY CAW H12 CONECT CAW 3 CAN FAE CAM CONECT FAE 1 CAW CONECT CAM 3 CAW CAX H13 CONECT CAX 3 CAP CAM CAH CONECT CAH 3 CAX CAG H14 CONECT CAG 3 CAH CAF H15 CONECT CAF 2 CAG NAA CONECT NAA 1 CAF CONECT H1 1 NAS CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 CAO CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAP CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAH CONECT H15 1 CAG END HET 506 45 HETNAM 506 (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-y HETNAM 2 506 l)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenit HETNAM 3 506 rile FORMUL 506 C21 H15 F2 N3 O4 RESIDUE 507 45 CONECT CAA 4 CAR HAA HAAA HAAB CONECT OAB 1 CAR CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAS HAD CONECT CAE 3 CAC CAT HAE CONECT CAF 3 CAG CAU HAF CONECT CAG 3 CAF CAW HAG CONECT CAH 3 NAN CAV HAH CONECT CAI 3 CAS CAT HAI CONECT CAJ 4 CAL OAQ HAJ HAJA CONECT CAK 4 CAM OAQ HAK HAKA CONECT CAL 4 CAJ CAX HAL HALA CONECT CAM 4 CAK CAX HAM HAMA CONECT NAN 2 CAH CAW CONECT NAO 2 CAU NAY CONECT NAP 3 CAU CAX HNAP CONECT OAQ 2 CAJ CAK CONECT CAR 3 CAA OAB CAS CONECT CAS 3 CAD CAI CAR CONECT CAT 3 CAE CAI CAV CONECT CAU 3 CAF NAO NAP CONECT CAV 3 CAH CAT NAY CONECT CAW 3 CAG NAN NAY CONECT CAX 4 CAL CAM NAP HAX CONECT NAY 3 NAO CAV CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAP 1 NAP CONECT HAX 1 CAX END HET 507 45 HETNAM 507 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]py HETNAM 2 507 ridazin-3-yl]phenyl}ethanone FORMUL 507 C19 H20 N4 O2 RESIDUE 508 68 CONECT C 4 C1 C3 C17 C21 CONECT C1 4 C N H1 H2 CONECT N 3 C1 C2 H3 CONECT C2 4 N C3 H5 H6 CONECT C3 4 C C2 C4 H7 CONECT C4 3 C3 O N5 CONECT O 1 C4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C11 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 N5 C9 C26 H15 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 H19 CONECT C16 3 C11 C15 H20 CONECT C17 4 C C18 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C18 C20 H25 H26 CONECT C20 3 C19 C21 C22 CONECT C21 3 C C20 C25 CONECT C22 3 C20 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C25 H29 CONECT C25 3 C21 C24 H30 CONECT C26 3 C10 C27 C31 CONECT C27 3 C26 C28 H31 CONECT C28 3 C27 C29 H32 CONECT C29 3 C28 C30 H33 CONECT C30 3 C29 C31 H34 CONECT C31 3 C26 C30 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C31 END HET 508 68 HETNAM 508 (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolid HETNAM 2 508 in]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone FORMUL 508 C31 H34 N2 O1 RESIDUE 509 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S1 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 3 C12 O4 O5 CONECT O4 1 C13 CONECT O5 2 C13 HO5 CONECT BR1 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 END HET 509 29 HETNAM 509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYL HETNAM 2 509 IC ACID FORMUL 509 C13 H9 Br1 O5 S1 RESIDUE 50A 24 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 50A 24 HETSYN 50A Inhibitor CZ-50b based on arabinosyl-2-fluoro-2-deoxyni HETSYN 2 50A cotinamide mononucleotide, bound form HETNAM 50A 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose FORMUL 50A C5 H10 F1 O7 P1 RESIDUE 50Q 25 CONECT C10 3 C09 C11 H10 CONECT C13 3 C15 C11 CL5 CONECT C15 3 C13 C16 H15 CONECT O05 2 C04 H05 CONECT C04 3 O05 C03 C06 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 O01 C19 CONECT O01 2 C02 H01 CONECT C19 3 C02 C18 H19 CONECT C09 3 C10 C16 H09 CONECT C11 3 C10 C13 CL6 CONECT C16 3 C15 C09 O17 CONECT CL6 1 C11 CONECT O17 2 C16 C18 CONECT CL5 1 C13 CONECT C18 3 C19 O17 C06 CONECT C06 3 C04 C18 H06 CONECT H10 1 C10 CONECT H09 1 C09 CONECT H15 1 C15 CONECT H01 1 O01 CONECT H03 1 C03 CONECT H19 1 C19 CONECT H05 1 O05 CONECT H06 1 C06 END HET 50Q 25 HETNAM 50Q 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol FORMUL 50Q C12 H8 Cl2 O3 RESIDUE 50T 45 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C2 C6 CONECT O3B 2 VB H3B CONECT O2' 2 C2' H2' CONECT O2B 2 VB H2B CONECT O3' 2 C3' H3' CONECT C3' 4 O3' C4' C2' HB CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA CONECT O3A 2 PA VB CONECT O1B 2 VB H1B CONECT O4B 2 VB H4B CONECT C2' 4 O2' C3' C1' HA CONECT O4' 2 C4' C1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H61N H62N CONECT N3 2 C2 C4 CONECT C1' 4 C2' O4' N9 H1' CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H8 1 C8 CONECT H3B 1 O3B CONECT H2' 1 O2' CONECT HA 1 C2' CONECT H3' 1 O3' CONECT HB 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1B 1 O1B CONECT H4B 1 O4B CONECT H2B 1 O2B CONECT H1' 1 C1' xxCONECT HOA 1 O2A END HET 50T 45 HETNAM 50T ADENOSINE-5'-PHOSPHOVANADATE FORMUL 50T C10 H17 N5 O11 P1 V1 RESIDUE 50U 60 CONECT C44 4 C45 C49 C43 H44 CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C44 C48 H49 H49A CONECT C43 4 C44 C5 H43 H43A CONECT C5 4 C43 C14 H5 H5A CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H29 1 C29 CONECT H30 1 C30 END HET 50U 60 HETNAM 50U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl) HETNAM 2 50U pyrrolidine-2-carboxamide FORMUL 50U C22 H32 N4 O2 RESIDUE 50X 67 CONECT N1 3 C2 C5 C20 CONECT C2 4 N1 C3 C35 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT C6 3 C7 C11 N12 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N12 3 C6 C13 C30 CONECT C13 3 N12 N14 C31 CONECT N14 2 C7 C13 CONECT C15 3 S16 C19 C27 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C30 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 3 N1 C21 O29 CONECT C21 4 C20 C22 O26 H21 CONECT C22 4 C21 C23 O28 H22 CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C27 HN25 CONECT O26 2 C21 HO26 CONECT C27 4 C15 N25 H27 H27A CONECT O28 2 C22 HO28 CONECT O29 1 C20 CONECT C30 4 N12 C17 H30 H30A CONECT C31 4 C13 F32 F33 F34 CONECT F32 1 C31 CONECT F33 1 C31 CONECT F34 1 C31 CONECT C35 3 C2 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 CL41 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT CL41 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 50X 67 HETNAM 50X (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3- HETNAM 2 50X dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimid HETNAM 3 50X azol-1-yl]methyl}thiophen-2-yl)methyl]butanamide FORMUL 50X C28 H26 Cl1 F3 N4 O4 S1 RESIDUE 50Z 30 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 N8 C11 CONECT C8 3 N8 C9 H8 CONECT N8 2 C6 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 50Z 30 HETNAM 50Z [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri HETNAM 2 50Z din-2-yl)methanone FORMUL 50Z C12 H12 N4 O1 S1 RESIDUE 511 38 CONECT CL1 1 C17 CONECT N01 3 C02 C09 C13 CONECT C02 3 N01 C03 H1 CONECT O01 2 C11 H2 CONECT C03 3 C02 C08 C10 CONECT O02 1 C11 CONECT C04 3 C05 C08 H3 CONECT O03 2 C05 C12 CONECT C05 3 C04 O03 C06 CONECT O04 1 C13 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C09 H5 CONECT C08 3 C03 C04 C09 CONECT C09 3 N01 C07 C08 CONECT C10 4 C03 C11 H6 H7 CONECT C11 3 O01 O02 C10 CONECT C12 4 O03 H8 H9 H10 CONECT C13 3 N01 O04 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 CL1 C16 C18 CONECT C18 3 C17 C19 H13 CONECT C19 3 C14 C18 H14 CONECT H1 1 C02 CONECT H2 1 O01 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 END HET 511 38 HETSYN 511 2'-desmethyl-indomethacin HETNAM 511 [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic aci HETNAM 2 511 d FORMUL 511 C18 H14 Cl1 N1 O4 RESIDUE 512 19 CONECT C1 3 C2 S3 H1 CONECT C2 3 C1 C5 BR19 CONECT S3 2 C1 C4 CONECT C4 3 S3 C5 C6 CONECT C5 3 C2 C4 O8 CONECT C6 3 C4 O7 O14 CONECT O7 1 C6 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 3 C9 O13 O15 CONECT O13 1 C10 CONECT O14 2 C6 HO14 CONECT O15 2 C10 HO15 CONECT BR19 1 C2 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO14 1 O14 CONECT HO15 1 O15 END HET 512 19 HETNAM 512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID FORMUL 512 C7 H5 Br1 O5 S1 RESIDUE 513 20 CONECT C4 3 S3 C5 H4 CONECT N7 3 C6 H71N H72N CONECT S3 2 C4 C2 CONECT C2 3 S3 C1 C8 CONECT C1 3 C2 C5 C11 CONECT C5 3 C4 C1 C6 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C6 4 N7 C5 H61C H62C CONECT C10 3 C9 C11 BR1 CONECT C11 3 C1 C10 H11 CONECT BR1 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71N 1 N7 CONECT H72N 1 N7 END HET 513 20 HETSYN 513 FRAGMENT CC33513 HETNAM 513 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE FORMUL 513 C9 H8 Br1 N1 S1 RESIDUE 514 31 CONECT O1 1 C19 CONECT C2 3 N4 N12 C15 CONECT N3 2 N4 C14 CONECT N4 2 C2 N3 CONECT C5 3 C6 C7 C8 CONECT C6 3 C5 C9 H6 CONECT C7 3 C5 C10 H7 CONECT C8 3 C5 O11 N12 CONECT C9 3 C6 C13 H9 CONECT C10 3 C7 C13 H10 CONECT O11 1 C8 CONECT N12 2 C2 C8 CONECT C13 3 C9 C10 H13 CONECT C14 3 N3 C15 C18 CONECT C15 3 C2 C14 C16 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C19 CONECT C18 4 C14 N17 H181 H182 CONECT C19 3 O1 N17 C20 CONECT C20 4 C19 H201 H202 H203 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 514 31 HETNAM 514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C HETNAM 2 514 ]PYRAZOL-5-IUM FORMUL 514 C14 H11 N4 O2 1+ RESIDUE 515 90 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C19 CONECT N4 3 C2 C8 C26 CONECT C9 4 N1 C11 C7 H91 CONECT N1 3 C9 C10 H1 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 H2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 O1 C20 H141 H142 CONECT C15 4 C13 C20 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C8 3 N4 O5 C24 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT O5 1 C8 CONECT C24 3 C8 O6 O2 CONECT O6 1 C24 CONECT C25 3 C26 C30 C31 CONECT C26 3 N4 C25 C27 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C25 C29 H301 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT C31 3 C25 O9 O10 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C44 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 2 C38 H11 CONECT O12 1 C38 CONECT C16 3 C1 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C6 C18 H191 CONECT C20 4 C14 C15 H201 H202 CONECT O2 2 C24 H21 CONECT C41 3 C34 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C35 C43 H441 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H91 1 C9 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H10 1 O10 CONECT H331 1 C33 CONECT H361 1 C36 CONECT H11 1 O11 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O2 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 END HET 515 90 HETSYN 515 COMPOUND 23 HETNAM 515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENY HETNAM 2 515 L)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHT HETNAM 3 515 HOIC ACID FORMUL 515 C40 H37 N3 O10 RESIDUE 516 72 CONECT O16 1 C15 CONECT C15 3 O16 C8 N17 CONECT C8 4 C15 C9 N7 H8 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C4 N2 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT N17 3 C15 C18 C21 CONECT C18 4 N17 C19 C22 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N17 C20 H21 H21A CONECT C22 3 C18 S23 N26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H24 CONECT C25 3 C24 N26 C27 CONECT N26 2 C22 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C33 C32 CONECT C33 3 C31 C34 H33 CONECT C32 3 C27 C31 C36 CONECT C36 3 C32 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 END HET 516 72 HETNAM 516 N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-t HETNAM 2 516 hiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L- HETNAM 3 516 alaninamide FORMUL 516 C29 H36 N4 O2 S1 RESIDUE 517 35 CONECT N22 3 C24 C21 HN22 CONECT C24 3 N22 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 N22 C26 C19 CONECT C19 4 C21 C20 C5 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C5 3 C19 C7 C3 CONECT C7 3 C5 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C3 3 C5 O4 N1 CONECT O4 1 C3 CONECT N1 2 C3 C6 CONECT C6 3 C7 N1 C11 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 N12 CONECT N12 3 C9 C14 HN12 CONECT C14 3 N12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 H161 H162 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H161 1 N16 CONECT H162 1 N16 END HET 517 35 HETNAM 517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL HETNAM 2 517 }UREA FORMUL 517 C15 H14 N4 O2 RESIDUE 518 66 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 3 C15 N18 O19 CONECT C17 4 C15 C22 C26 H17 CONECT N18 3 C16 C21 H28 CONECT O19 1 C16 CONECT N20 3 C1 C27 HN20 CONECT C21 4 N18 H21 H21A H29 CONECT C22 4 C17 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C17 C25 H26 H26A CONECT C27 3 N20 C28 O29 CONECT C28 3 C27 O30 C31 CONECT O29 1 C27 CONECT O30 2 C28 C33 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 C37 CONECT C33 3 O30 C32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H28 1 N18 CONECT H29 1 C21 END HET 518 66 HETNAM 518 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl] HETNAM 2 518 carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide FORMUL 518 C29 H29 N3 O5 RESIDUE 51K 35 CONECT F26 1 C23 CONECT C23 4 F26 F24 F25 C17 CONECT F24 1 C23 CONECT F25 1 C23 CONECT C17 3 C23 C16 C18 CONECT C16 3 C17 C15 H1 CONECT C18 3 C17 C13 H2 CONECT C13 3 C18 C14 C10 CONECT C14 3 C13 C15 H3 CONECT C15 3 C16 C14 C19 CONECT C19 4 C15 F22 F20 F21 CONECT F22 1 C19 CONECT F20 1 C19 CONECT F21 1 C19 CONECT C10 3 C13 N9 N11 CONECT N9 2 C10 N8 CONECT N8 3 N9 C12 C7 CONECT C12 3 N8 N11 H4 CONECT N11 2 C10 C12 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 C5 H7 H8 CONECT C5 3 C6 N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 H9 CONECT O1 2 C5 C2 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C14 CONECT H4 1 C12 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C2 END HET 51K 35 HETSYN 51K KPT-251 HETNAM 51K 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triaz HETNAM 2 51K ol-1-yl}ethyl)-1,3,4-oxadiazole FORMUL 51K C14 H9 F6 N5 O1 RESIDUE 51P 38 CONECT C'1 3 C'2 C'6 C11 CONECT C'2 3 C'1 C'3 O13 CONECT C'3 3 C'2 C'4 H'3 CONECT C'4 3 C'3 C'5 H'4 CONECT C'5 3 C'4 C'6 H'5 CONECT C'6 3 C'1 C'5 H'6 CONECT N1' 2 C2' C8' CONECT C10 4 C11 H10 H10A H10B CONECT C11 3 C'1 C10 C9' CONECT C13 4 O13 H13 H13A H13B CONECT O13 2 C'2 C13 CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C8' CONECT C6' 3 C5' C7' C9' CONECT C7' 3 C6' O8' H7' CONECT C8' 3 N1' C5' O8' CONECT O8' 2 C7' C8' CONECT C9' 3 C11 C6' H9' CONECT H'3 1 C'3 CONECT H'4 1 C'4 CONECT H'5 1 C'5 CONECT H'6 1 C'6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H7' 1 C7' CONECT H9' 1 C9' END HET 51P 38 HETNAM 51P 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py HETNAM 2 51P rimidine-2,4-diamine FORMUL 51P C16 H16 N4 O2 RESIDUE 51U 54 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C17 H1 H1A CONECT C17 3 C1 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C23 3 C17 C22 H23 CONECT C19 3 C18 C20 H19 CONECT C22 3 C23 C20 H22 CONECT C20 3 C19 C22 H20 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 51U 54 HETNAM 51U D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide FORMUL 51U C22 H27 N3 O2 RESIDUE 521 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S1 CONECT N1 3 C9 C11 S2 CONECT N2 3 C12 S2 HN2 CONECT C9 3 N1 C8 C10 CONECT C8 3 C7 C9 CL1 CONECT C10 3 C9 S1 H10 CONECT S1 2 C7 C10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 3 N2 C11 O1 CONECT O1 1 C12 CONECT S2 4 N1 N2 O2 O3 CONECT O2 1 S2 CONECT O3 1 S2 CONECT CL1 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 521 29 HETNAM 521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3- HETNAM 2 521 ONE 1,1-DIOXIDE FORMUL 521 C12 H9 Cl1 N2 O3 S2 RESIDUE 523 48 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B xxCONECT HO2G 1 O2G xxCONECT HO3G 1 O3G END HET 523 48 HETSYN 523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE HETNAM 523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHAT HETNAM 2 523 E) FORMUL 523 C10 H19 N3 O13 P3 1+ RESIDUE 524 62 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 N6 C43 CONECT C1 3 C2 N6 N9 CONECT C3 3 C2 C4 H3 CONECT N6 3 C5 C1 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C1 C8 CONECT C14 4 C15 C18 C46 H14 CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 N17 O20 CONECT N17 3 C16 C31 C34 CONECT C18 3 C14 O21 N22 CONECT N19 3 C15 H191 H192 CONECT O20 1 C16 CONECT O21 1 C18 CONECT N22 3 C18 C23 C27 CONECT C23 4 N22 H231 H232 H233 CONECT C27 4 N22 H271 H272 H273 CONECT C31 4 N17 C32 H311 H312 CONECT C32 4 C31 C33 F41 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 N17 C33 H341 H342 CONECT F41 1 C32 CONECT C43 4 C5 C44 C48 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C14 C45 C47 H46 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C43 C47 H481 H482 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H15 1 C15 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H46 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H43 1 C43 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 END HET 524 62 HETSYN 524 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[ HETSYN 2 524 (3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1 HETSYN 3 524 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM HETNAM 524 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DI HETNAM 2 524 METHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5 HETNAM 3 524 -YLCYCLOHEXYL)BUTANAMIDE FORMUL 524 C22 H31 F1 N6 O2 RESIDUE 527 62 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 1 C22 CONECT O26 2 C22 HO26 CONECT N29 3 C11 C30 HN29 CONECT C30 4 N29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 S46 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT S46 4 N33 O47 O48 C49 CONECT O47 1 S46 CONECT O48 1 S46 CONECT C49 4 S46 C50 H491 H492 CONECT C50 3 C49 C53 C57 CONECT C53 3 C50 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C50 C56 H57 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO26 1 O26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET 527 62 HETNAM 527 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4 HETNAM 2 527 -BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID FORMUL 527 C25 H25 Br1 N2 O7 S2 RESIDUE 528 66 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C36 H39 CONECT C36 3 C37 C39 C35 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 528 66 HETNAM 528 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-ME HETNAM 2 528 THYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHOR HETNAM 3 528 YL}PROPANOIC ACID FORMUL 528 C23 H33 N2 O6 P1 S1 RESIDUE 529 44 CONECT N1 3 C2 C5 C21 CONECT C2 4 N1 C3 H2 H21 CONECT C3 4 C2 N4 H3 H31 CONECT N4 3 C3 C5 H4 CONECT C5 3 N1 N4 O24 CONECT N6 2 N7 C10 CONECT N7 2 N6 C8 CONECT C8 3 N7 C9 N14 CONECT C9 3 C8 C10 H9 CONECT C10 3 N6 C9 C11 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT N14 2 C8 C15 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 C18 C25 H16 CONECT O17 1 C15 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 1 C5 CONECT C25 4 C16 H251 H252 H253 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 N4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 529 44 HETNAM 529 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-( HETNAM 2 529 2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE FORMUL 529 C18 H19 N5 O2 RESIDUE 52A 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA NG2 HB21 HB22 CONECT CG1 4 CB1 NG2 CD HG1 CONECT NG2 3 CB2 CG1 HNG2 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG1 CONECT HNG2 1 NG2 CONECT HOE2 1 OE2 END HET 52A 22 HETSYN 52A 2R,4R-APDC HETNAM 52A (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid FORMUL 52A C6 H10 N2 O4 RESIDUE 52B 24 CONECT C1 3 C3 C4 H1 CONECT F1 1 C14 CONECT CL1 1 C4 CONECT C2 3 CL2 C5 C6 CONECT F2 1 C14 CONECT CL2 1 C2 CONECT C3 3 C1 C6 C7 CONECT F3 1 C14 CONECT C4 3 C1 CL1 C5 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 O11 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 O11 C14 H9 CONECT C10 3 C8 O12 O13 CONECT O11 2 C6 C9 CONECT O12 2 C10 H51 CONECT O13 1 C10 CONECT C14 4 F1 F2 F3 C9 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H51 1 O12 END HET 52B 24 HETNAM 52B (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-car HETNAM 2 52B boxylic acid FORMUL 52B C11 H5 Cl2 F3 O3 RESIDUE 52C 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 N8 N11 CONECT N8 2 C7 N9 CONECT N9 2 N8 N10 CONECT N10 2 N9 N11 CONECT N11 3 C7 N10 H11 CONECT CL1 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 N11 END HET 52C 17 HETNAM 52C 5-(2-CHLOROPHENYL)-1H-TETRAZOLE FORMUL 52C C7 H5 Cl1 N4 RESIDUE 52D 42 CONECT O8 1 C7 CONECT C7 3 O8 C9 C6 CONECT C9 3 C7 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 N12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O15 CONECT C2 3 C1 C3 H2 CONECT O15 2 C3 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 C16 N23 H17 H17A CONECT N23 3 C17 C19 C22 CONECT C19 4 N23 C20 H19 H19A CONECT C22 4 N23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C19 C21 H20 H20A CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 END HET 52D 42 HETNAM 52D pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanon HETNAM 2 52D e FORMUL 52D C18 H20 N2 O2 RESIDUE 52H 55 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBB HAA HAAA HAAB CONECT CBB 4 CAA CAB CAC CAX CONECT CAB 4 CBB HAB HABA HABB CONECT CAC 4 CBB HAC HACA HACB CONECT CAX 4 CBB OAH CAT HAX CONECT OAH 2 CAX HOAH CONECT CAT 3 CAX OAE NAQ CONECT OAE 1 CAT CONECT NAQ 3 CAT SBE HNAQ CONECT SBE 4 NAQ OAF OAG O5' CONECT OAF 1 SBE CONECT OAG 1 SBE CONECT O5' 2 SBE C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAX 1 CAX CONECT HOAH 1 OAH CONECT HNAQ 1 NAQ CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 52H 55 HETSYN 52H 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine HETNAM 52H 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}ad HETNAM 2 52H enosine FORMUL 52H C16 H24 N6 O8 S1 RESIDUE 52I 69 CONECT C10 3 C07 O11 C13 CONECT C12 4 O11 H1 H2 H3 CONECT N01 3 C02 H4 H5 CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H6 H7 CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H8 CONECT C07 3 C10 C06 O08 CONECT O08 2 C07 C09 CONECT C09 4 O08 H9 H10 H11 CONECT O11 2 C10 C12 CONECT C13 3 C10 C31 C14 CONECT C31 3 C05 C13 H12 CONECT C32 3 C03 N33 H13 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H14 H15 CONECT N36 2 C02 C34 CONECT C14 3 C13 C15 H16 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C25 3 C19 C26 C24 CONECT C26 3 C25 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C28 C24 H23 CONECT C24 3 C25 C29 C20 CONECT C20 4 N17 C24 C21 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C15 3 C14 C16 H27 CONECT C22 4 C21 C23 C37 H28 CONECT C23 4 C22 H29 H30 H31 CONECT C37 4 C22 H32 H33 H34 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 N01 CONECT H5 1 N01 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C06 CONECT H9 1 C09 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 N35 CONECT H15 1 N35 CONECT H16 1 C14 CONECT H19 1 C19 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C15 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C37 END HET 52I 69 HETSYN 52I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 52I thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en HETSYN 3 52I -1-one HETNAM 52I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 52I hoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)- HETNAM 3 52I yl]prop-2-en-1-one FORMUL 52I C28 H32 N6 O3 RESIDUE 52J 69 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H3 H4 CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H5 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H6 H7 H8 CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H9 H10 H11 CONECT C13 3 C10 C31 C14 CONECT O30 1 C16 CONECT C31 3 C05 C13 H12 CONECT C32 3 C03 N33 H13 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H14 H15 CONECT N36 2 C02 C34 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C16 3 O30 C15 N17 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H21 CONECT C21 4 C20 C22 H22 H23 CONECT C22 4 C21 C23 C37 H24 CONECT C23 4 C22 H25 H26 H27 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H28 CONECT C27 3 C26 C28 H29 CONECT C28 3 C27 C29 H30 CONECT C29 3 C24 C28 H31 CONECT C37 4 C22 H32 H33 H34 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C06 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 N35 CONECT H15 1 N35 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H19 1 C19 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C37 END HET 52J 69 HETSYN 52J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 52J thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en HETSYN 3 52J -1-one HETNAM 52J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 52J hoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)- HETNAM 3 52J yl]prop-2-en-1-one FORMUL 52J C28 H32 N6 O3 RESIDUE 52P 37 CONECT F1 1 C2 CONECT C2 3 F1 C3 C28 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C26 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 N25 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N24 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 CL14 C15 CONECT CL14 1 C13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 CL19 CONECT CL19 1 C18 CONECT C20 3 C11 O21 N22 CONECT O21 1 C20 CONECT N22 2 C20 C23 CONECT C23 3 N22 N24 H23 CONECT N24 3 C10 C23 N25 CONECT N25 2 C7 N24 CONECT C26 3 C5 F27 C28 CONECT F27 1 C26 CONECT C28 3 C2 C26 H28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H28 1 C28 END HET 52P 37 HETNAM 52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl] HETNAM 2 52P -6H-pyrimido[1,6-b]pyridazin-6-one FORMUL 52P C19 H9 Cl2 F2 N3 O1 S1 RESIDUE 52V 55 CONECT C1 3 C6 N2 N9 CONECT C2 4 O17 H2 H2A H2B CONECT C3 3 N4 N7 N2 CONECT C6 3 C1 C10 C5 CONECT C12 4 C13 C14 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C25 C19 CONECT C26 4 C20 H26 H26A H26B CONECT C20 3 C26 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C18 C20 C24 CONECT C19 3 C14 C18 H19 CONECT O17 2 C2 C16 CONECT C11 2 C12 C10 CONECT C10 2 C6 C11 CONECT C5 3 C6 C8 N4 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C3 C5 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C1 C3 CONECT N9 3 C1 HN9 HN9A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 52V 55 HETNAM 52V 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1- HETNAM 2 52V yn-1-yl]-6-methylpyrimidine-2,4-diamine FORMUL 52V C24 H26 N4 O1 RESIDUE 52X 37 CONECT C1 3 N1 C2 C6 CONECT I1 1 C8 CONECT N1 3 C1 C8 HN1 CONECT O1 1 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 C14 HN2 CONECT O2 2 C18 C33 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C18 HN3 CONECT O3 1 C18 CONECT C4 3 C3 N3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 I1 N1 C7 CONECT C11 4 C7 C12 H11 H11A CONECT C12 4 N2 C11 H12 H12A CONECT C14 3 O1 N2 C15 CONECT C15 4 C14 H15 H15A H15B CONECT C18 3 O2 N3 O3 CONECT C33 4 O2 H33 H33A H33B CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT HN1 1 N1 END HET 52X 37 HETNAM 52X methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}c HETNAM 2 52X arbamate FORMUL 52X C14 H16 I1 N3 O3 RESIDUE 530 40 CONECT F25 1 C21 CONECT C21 3 F25 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C12 H19 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F24 C12 CONECT F24 1 C23 CONECT C12 3 C19 C23 O11 CONECT O11 2 C12 C3 CONECT C3 3 O11 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C6 CONECT C6 3 N4 N7 C5 CONECT N7 3 C6 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 N8 C5 N10 CONECT C5 3 C6 C9 C1 CONECT C1 3 N2 C5 H1 CONECT N10 3 C9 C13 HN10 CONECT C13 4 N10 C18 C14 H13 CONECT C18 4 C13 C17 H18 H18A CONECT C17 4 C18 O16 H17 H17A CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H15 H15A CONECT C14 4 C13 C15 H14 H14A CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 END HET 530 40 HETNAM 530 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H HETNAM 2 530 -pyrazolo[3,4-d]pyrimidin-3-amine FORMUL 530 C16 H15 F2 N5 O2 RESIDUE 532 41 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT S1 2 C18 C19 CONECT C2 3 N1 O1 C3 CONECT N2 2 C3 C4 CONECT C3 4 C2 N2 C5 C16 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT N4 2 C14 C15 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N4 C13 H14 CONECT C15 3 N4 C11 H15 CONECT C16 3 C3 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 S1 C17 H18 CONECT C19 3 S1 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 532 41 HETSYN 532 WAY-253284 HETNAM 532 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thi HETNAM 2 532 ophen-3-yl)-3,5-dihydro-4H-imidazol-4-one FORMUL 532 C19 H16 N4 O1 S1 RESIDUE 533 46 CONECT F23 1 C19 CONECT C19 3 F23 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F22 C16 CONECT F22 1 C21 CONECT C16 3 C17 C21 O15 CONECT O15 2 C16 C12 CONECT C12 3 O15 C11 C13 CONECT C11 3 C12 O14 N10 CONECT O14 1 C11 CONECT N10 3 C11 C24 C9 CONECT C24 4 N10 H24 H24A H24B CONECT C9 3 N10 N5 C8 CONECT N5 2 C9 C4 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C6 CONECT C6 3 C8 N7 H6 CONECT N7 2 C6 C4 CONECT C4 3 N5 N7 N1 CONECT N1 3 C4 C2 HN1 CONECT C2 4 N1 C26 C3 H2 CONECT C26 4 C2 H26 H26A H26B CONECT C3 4 C2 N25 H3 H3A CONECT N25 3 C3 N30 N27 CONECT N30 2 N25 C29 CONECT C29 3 N30 N28 H29 CONECT N28 2 C29 N27 CONECT N27 2 N25 N28 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H13 1 C13 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H29 1 C29 END HET 533 46 HETNAM 533 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2 HETNAM 2 533 H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H HETNAM 3 533 )-one FORMUL 533 C18 H16 F2 N8 O2 RESIDUE 534 66 CONECT C26 4 C25 H261 H262 H263 CONECT C25 4 C26 C27 C12 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C12 3 C25 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C5 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C5 H10 CONECT C5 3 C14 C10 C3 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 H2 CONECT C1 3 C2 N2 H1 CONECT N2 2 C1 C4 CONECT C4 3 C3 N2 N3 CONECT N3 3 C4 C9 C6 CONECT C9 4 N3 C8 H91C H92C CONECT C8 4 C9 N4 H81C H82C CONECT C6 4 N3 C7 H61C H62C CONECT C7 4 C6 N4 H71C H72C CONECT N4 3 C8 C7 S1 CONECT S1 4 N4 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 C21 CONECT C21 3 C19 C22 C24 CONECT C22 3 C21 N5 H22 CONECT N5 2 C22 C23 CONECT C23 3 N5 N7 N6 CONECT N7 3 C23 H71N H72N CONECT N6 2 C23 C24 CONECT C24 3 C21 N6 H24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H71N 1 N7 CONECT H72N 1 N7 END HET 534 66 HETNAM 534 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piper HETNAM 2 534 azin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine FORMUL 534 C27 H29 N7 O2 S1 RESIDUE 535 24 CONECT N1 2 C2 C5 CONECT C2 3 N1 N3 S8 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N3 C7 C9 CONECT C7 3 C6 S8 C10 CONECT S8 2 C2 C7 CONECT C9 4 C6 H9 H9A H9B CONECT C10 3 C7 O11 O14 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT O14 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET 535 24 HETSYN 535 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate HETNAM 535 ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2 HETNAM 2 535 -carboxylate FORMUL 535 C9 H10 N2 O2 S1 RESIDUE 537 25 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C21 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C11 3 C12 C16 C21 CONECT C12 3 C11 C13 N24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C20 CONECT C20 3 C4 C16 O22 CONECT C21 3 C3 C11 N23 CONECT O22 1 C20 CONECT N23 2 C21 N24 CONECT N24 3 C12 N23 H24 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H24 1 N24 END HET 537 25 HETNAM 537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE FORMUL 537 C14 H8 N2 O1 RESIDUE 538 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 C34 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C33 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C32 CONECT N11 3 C10 C12 C28 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT C28 3 N11 C29 C30 CONECT C29 4 C28 H29 H29A H29B CONECT C30 3 C28 C31 C32 CONECT C31 4 C30 H31 H31A H31B CONECT C32 3 C10 C30 C33 CONECT C33 3 C7 C32 H33 CONECT C34 3 C3 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 538 71 HETNAM 538 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H HETNAM 2 538 -indol-1-yl)methyl]biphenyl-2-carboxylic acid FORMUL 538 C34 H32 N2 O3 RESIDUE 53A 48 CONECT N1 3 N3 C6 C1 CONECT N3 3 N1 N4 HN3 CONECT C4 3 C5 S1 N2 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 C12 CONECT O2 1 C9 CONECT N4 3 N3 C3 HN4 CONECT O3 1 C10 CONECT C10 3 O3 C13 C7 CONECT C13 4 C10 H13 H13A H13B CONECT C7 4 C10 C9 S1 H7 CONECT C9 3 O2 C7 O5 CONECT O5 2 C9 C15 CONECT C15 4 O5 C19 H15 H15A CONECT C19 4 C15 H19 H19A H19B CONECT S1 2 C4 C7 CONECT N2 2 C4 C1 CONECT C11 3 C5 C16 H11 CONECT C16 3 C11 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C6 C17 H12 CONECT C3 3 N4 C1 C8 CONECT C1 3 N1 N2 C3 CONECT C8 3 C3 O1 O4 CONECT O1 1 C8 CONECT O4 2 C8 C14 CONECT C14 4 O4 C18 H14 H14A CONECT C18 4 C14 H18 H18A H18B CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 53A 48 HETNAM 53A ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl} HETNAM 2 53A -1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxy HETNAM 3 53A late FORMUL 53A C18 H20 N4 O5 S1 RESIDUE 53H 56 CONECT C1 3 C3 N2 O1 CONECT C2 3 N1 N3 H2 CONECT C3 4 C1 C7 N4 H3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C7 4 C3 C9 C10 C11 CONECT N1 2 C2 C6 CONECT N2 3 C1 S1 HN2 CONECT O1 1 C1 CONECT C8 3 N9 N7 H8 CONECT O2 2 C22 HO2 CONECT N3 2 C2 C4 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C7 H11 H11A H11B CONECT N4 3 C3 HN4 HN4A CONECT S1 4 N2 O1A O2A O5 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT O5 2 S1 C25 CONECT C25 4 O5 C24 H25 H25A CONECT C24 4 C25 C23 O4 H24 CONECT C23 4 C24 O3 C22 H23 CONECT O3 2 C23 HO3 CONECT C22 4 O2 C23 C21 H22 CONECT C21 4 C22 O4 N9 H21 CONECT O4 2 C24 C21 CONECT N9 3 C4 C8 C21 CONECT N7 2 C5 C8 CONECT N6 3 C6 HN6 HN6A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO3 1 O3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 53H 56 HETSYN 53H 5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine HETNAM 53H 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine FORMUL 53H C16 H25 N7 O7 S1 RESIDUE 53I 67 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H1 CONECT C25 3 C19 C26 C24 CONECT C26 3 C25 C27 H2 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT C24 3 C25 C29 C20 CONECT C20 4 N17 C24 C21 H6 CONECT C21 3 C20 C22 H7 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H8 H9 H10 CONECT C37 4 C22 H11 H12 H13 CONECT C15 3 C16 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H16 H17 H18 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H19 H20 H21 CONECT C06 3 C07 C05 H22 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H23 H24 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H25 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H26 H27 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H28 H29 CONECT C31 3 C13 C05 H30 CONECT H1 1 C19 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C37 CONECT H12 1 C37 CONECT H13 1 C37 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C06 CONECT H23 1 C04 CONECT H24 1 C04 CONECT H25 1 C32 CONECT H26 1 N35 CONECT H27 1 N35 CONECT H28 1 N01 CONECT H29 1 N01 CONECT H30 1 C31 END HET 53I 67 HETSYN 53I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 53I thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2( HETSYN 3 53I 1H)-yl)prop-2-en-1-one HETNAM 53I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 53I hoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazi HETNAM 3 53I n-2(1H)-yl]prop-2-en-1-one FORMUL 53I C28 H30 N6 O3 RESIDUE 53J 67 CONECT C10 3 C13 C07 O11 CONECT C12 4 O11 H1 H2 H3 CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 N17 O30 CONECT C19 3 N18 C25 H6 CONECT N01 3 C02 H8 H9 CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H10 H11 CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H12 CONECT C07 3 C10 C06 O08 CONECT O08 2 C07 C09 CONECT C09 4 O08 H13 H14 H15 CONECT O11 2 C10 C12 CONECT N17 3 C16 N18 C20 CONECT N18 2 C19 N17 CONECT C20 4 N17 C21 C24 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H21 H22 H23 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H24 CONECT C27 3 C26 C28 H25 CONECT C28 3 C27 C29 H26 CONECT C29 3 C24 C28 H27 CONECT O30 1 C16 CONECT C31 3 C13 C05 H28 CONECT C32 3 C03 N33 H29 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H30 H31 CONECT N36 2 C02 C34 CONECT C37 4 C22 H32 H33 H34 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C19 CONECT H8 1 N01 CONECT H9 1 N01 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C06 CONECT H13 1 C09 CONECT H14 1 C09 CONECT H15 1 C09 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 N35 CONECT H31 1 N35 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C37 END HET 53J 67 HETSYN 53J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 53J thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2( HETSYN 3 53J 1H)-yl)prop-2-en-1-one HETNAM 53J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 53J hoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazi HETNAM 3 53J n-2(1H)-yl]prop-2-en-1-one FORMUL 53J C28 H30 N6 O3 RESIDUE 53N 30 CONECT C5 3 C6 C1 H5 CONECT C6 3 C5 C7 C17 CONECT C7 3 C6 S8 C16 CONECT C10 4 C9 C11 H10 H10A CONECT C15 3 C9 C16 H15 CONECT C17 3 C6 C18 H17 CONECT C1 3 C5 N2 C19 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT S8 2 C7 C9 CONECT C9 3 C10 C15 S8 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C16 3 C7 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C1 C18 H19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H13 1 O13 END HET 53N 30 HETNAM 53N 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid FORMUL 53N C13 H11 N1 O4 S1 RESIDUE 53R 49 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C18 CONECT C18 3 C25 C19 C17 CONECT C19 3 C18 C14 H19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O17 C15 CONECT O17 2 C16 C2 CONECT C2 4 O17 H2 H2A H2B CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C12 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C11 2 C12 C10 CONECT C10 2 C11 C6 CONECT C6 3 C10 C5 C1 CONECT C5 3 C6 C8 N4 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 N2 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C3 C1 CONECT C1 3 C6 N2 N9 CONECT N9 3 C1 HN9 HN9A CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53R 49 HETNAM 53R 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-meth HETNAM 2 53R ylpyrimidine-2,4-diamine FORMUL 53R C22 H22 N4 O1 RESIDUE 53S 52 CONECT C6 3 C5 C10 C1 CONECT C5 3 C6 C8 N4 CONECT C2 4 O17 H2 H2A H2B CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C26 C23 CONECT C26 4 C22 H26 H26A H26B CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C18 CONECT C18 3 C25 C19 C17 CONECT C19 3 C18 C14 H19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O17 C15 CONECT O17 2 C2 C16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C12 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C11 2 C12 C10 CONECT C10 2 C6 C11 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 N2 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C3 C1 CONECT C1 3 C6 N2 N9 CONECT N9 3 C1 HN9 HN9A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53S 52 HETNAM 53S 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1- HETNAM 2 53S yl]-6-methylpyrimidine-2,4-diamine FORMUL 53S C23 H24 N4 O1 RESIDUE 53T 55 CONECT N2 2 C1 C3 CONECT C8 4 C5 H8 H8A H8B CONECT C10 2 C11 C6 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C1 3 N2 C6 N9 CONECT C2 4 O17 H2 H2A H2B CONECT C3 3 N2 N4 N7 CONECT C5 3 C8 C6 N4 CONECT C6 3 C10 C1 C5 CONECT C26 4 C21 H26 H26A H26B CONECT C21 3 C26 C20 C22 CONECT C20 3 C21 C25 H20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C27 C24 CONECT C27 4 C23 H27 H27A H27B CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C18 CONECT C18 3 C25 C19 C17 CONECT C19 3 C18 C14 H19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O17 C15 CONECT O17 2 C2 C16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C12 C19 C15 CONECT N4 2 C3 C5 CONECT N7 3 C3 HN7 HN7A CONECT N9 3 C1 HN9 HN9A CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53T 55 HETNAM 53T 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1- HETNAM 2 53T yn-1-yl]-6-methylpyrimidine-2,4-diamine FORMUL 53T C24 H26 N4 O1 RESIDUE 53U 51 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C16 H1 H1A CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C21 3 C16 C20 H21 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 53U 51 HETSYN 53U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethy HETSYN 2 53U l)pyrrolidine-2-carboxamide HETNAM 53U D-phenylalanyl-N-benzyl-L-prolinamide FORMUL 53U C21 H25 N3 O2 RESIDUE 53V 55 CONECT C1 3 C6 N2 N9 CONECT C2 4 O17 H2 H2A H2B CONECT C3 3 N4 N7 N2 CONECT C6 3 C1 C10 C5 CONECT C12 4 C13 C14 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C25 C19 CONECT C26 4 C20 H26 H26A H26B CONECT C20 3 C26 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C18 C20 C24 CONECT C19 3 C14 C18 H19 CONECT O17 2 C2 C16 CONECT C11 2 C12 C10 CONECT C10 2 C6 C11 CONECT C5 3 C6 C8 N4 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C3 C5 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C1 C3 CONECT N9 3 C1 HN9 HN9A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53V 55 HETNAM 53V 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1- HETNAM 2 53V yn-1-yl]-6-methylpyrimidine-2,4-diamine FORMUL 53V C24 H26 N4 O1 RESIDUE 540 42 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C12 CONECT N1 2 C3 C4 CONECT O1 2 C14 C18 CONECT C2 3 C1 C3 C6 CONECT N2 2 C7 C8 CONECT C3 3 N1 C2 H3 CONECT N3 3 C7 C9 C10 CONECT C4 3 N1 C5 H4 CONECT N4 2 C15 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 N2 N3 C6 CONECT C8 3 N2 C9 C19 CONECT C9 3 N3 C8 C16 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 F1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O1 C13 C15 CONECT C15 3 N4 C10 C14 CONECT C16 3 N4 C9 C17 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 O1 H18 H18A H18B CONECT C19 4 C8 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET 540 42 HETNAM 540 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl HETNAM 2 540 )imidazo[1,5-a]quinoxaline FORMUL 540 C19 H17 F1 N4 O1 RESIDUE 541 59 CONECT C20 3 C1 C22 H20 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C21 H3 CONECT C21 3 C3 C22 C7 CONECT C22 3 C20 C21 N1 CONECT N1 2 C22 C5 CONECT C4 4 C5 H41 H42 H43 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C21 C6 C8 CONECT C8 4 C7 O2 H81 H82 CONECT C9 3 O2 C10 C14 CONECT O2 2 C8 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C16 C19 H151 H152 CONECT C16 4 C12 C15 C17 C18 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O3 N3 CONECT O3 1 C18 CONECT C19 4 C15 N3 H191 H192 CONECT C23 4 C24 C25 N3 H23 CONECT C24 3 C23 N2 O4 CONECT N2 3 C24 O1 HN2 CONECT O1 2 N2 HO1 CONECT O4 1 C24 CONECT C25 4 C23 H251 H252 H253 CONECT N3 3 C18 C19 C23 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 541 59 HETNAM 541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN HETNAM 2 541 -4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE FORMUL 541 C25 H27 N3 O4 RESIDUE 542 64 CONECT F30 1 C29 CONECT C29 3 F30 C26 C28 CONECT C26 3 C29 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 C22 CONECT C22 3 C24 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C33 H23 CONECT C33 3 C23 O34 C31 CONECT O34 2 C33 HO34 CONECT C31 3 C33 O32 C20 CONECT O32 2 C31 HO32 CONECT C20 3 C21 C31 C18 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C16 HN17 CONECT C16 4 N17 C15 H16 H16A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C6 H14 CONECT C6 4 C14 C4 O13 H6 CONECT C4 4 C6 O5 C2 H4 CONECT O5 2 C4 HO5 CONECT C2 4 C4 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT O13 2 C6 C1 CONECT C1 4 C2 O13 N10 H1 CONECT N10 3 C1 C9 C11 CONECT C9 3 N10 N8 H9 CONECT C11 3 N10 N40 C12 CONECT N40 2 C11 C39 CONECT C39 3 N40 N38 H39 CONECT N38 2 C39 C35 CONECT C35 3 N38 C12 N7 CONECT C12 3 C11 C35 N8 CONECT N8 2 C9 C12 CONECT N7 3 C35 C36 HN7 CONECT C36 4 N7 H36 H36A H36B CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO32 1 O32 CONECT HN17 1 N17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H39 1 C39 CONECT HN7 1 N7 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 542 64 HETNAM 542 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminop HETNAM 2 542 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2 HETNAM 3 542 ,3-dihydroxy-benzamide FORMUL 542 C26 H25 F1 N6 O6 RESIDUE 543 28 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT C1 4 C2 O H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O 3 CA C1 HO CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO 1 O END HET 543 28 HETNAM 543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED FORMUL 543 C2 H18 Ca1 O7 2+ RESIDUE 544 68 CONECT N 3 CA C1A HN CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1G H1F1 CONECT C1B 4 C1A H1B1 H1B2 H1B3 CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J H1I1 CONECT C1J 3 C1I C1K H1J1 CONECT C1K 3 C1J C1L H1K1 CONECT C1L 3 C1K C1M H1L1 CONECT C1M 3 C1H C1L H1M1 CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M H3N1 CONECT C3M 3 C3N C3L H3M1 CONECT C3L 3 C3M C3K H3L1 CONECT C3K 3 C3L C3J H3K1 CONECT C3J 3 C3I C3K H3J1 CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT O2 1 C CONECT O1 2 C HO11 CONECT C 3 CA O2 O1 CONECT HN 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT H1F1 1 C1F CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1I1 1 C1I CONECT H1J1 1 C1J CONECT H1K1 1 C1K CONECT H1L1 1 C1L CONECT H1M1 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT H3N1 1 C3N CONECT H3M1 1 C3M CONECT H3L1 1 C3L CONECT H3K1 1 C3K CONECT H3J1 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO11 1 O1 END HET 544 68 HETSYN 544 GW409544 HETNAM 544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METH HETNAM 2 544 YL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 544 C31 H30 N2 O5 RESIDUE 545 66 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 H41 H42 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O32 2 C3 H32 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H32 1 O32 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H64 1 O64 CONECT H13 1 O13 END HET 545 66 HETSYN 545 SB-243545 HETNAM 545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5- HETNAM 2 545 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC HETNAM 3 545 ID BUTYL ESTER FORMUL 545 C21 H33 N3 O9 RESIDUE 546 41 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C4 C5 CONECT O1 2 C14 C15 CONECT C2 3 C1 C3 C6 CONECT N2 2 C7 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C7 C9 C10 CONECT C4 3 N1 C3 H4 CONECT N4 2 C10 C14 CONECT C5 3 N1 C6 H5 CONECT N5 2 C11 C16 CONECT C6 3 C2 C5 C7 CONECT C7 3 N2 N3 C6 CONECT C8 3 N2 C9 C18 CONECT C9 3 N3 C8 C16 CONECT C10 3 N3 N4 C11 CONECT C11 3 N5 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O1 N4 C13 CONECT C15 4 O1 H15 H15A H15B CONECT C16 3 N5 C9 C17 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C8 H18 H18A H18B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 546 41 HETNAM 546 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[ HETNAM 2 546 1,5-a]pyrido[3,2-e]pyrazine FORMUL 546 C18 H17 N5 O1 RESIDUE 547 56 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 N34 CONECT C6 3 C1 C5 H6 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C23 CONECT C11 3 C4 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C23 3 C10 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N34 3 C5 C35 HN34 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 N39 H361 H362 CONECT N39 3 C36 C42 C46 CONECT C42 4 N39 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 N39 C45 H461 H462 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN34 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HN44 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET 547 56 HETSYN 547 FURANOPYRIDINE 8 HETNAM 547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDI HETNAM 2 547 N-4-AMINE FORMUL 547 C25 H26 N4 O1 RESIDUE 548 41 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C18 CONECT N1 2 C3 C4 CONECT CL1 1 C14 CONECT C2 3 C1 C3 C6 CONECT F2 1 C18 CONECT N2 2 C7 C8 CONECT C3 3 N1 C2 H3 CONECT F3 1 C18 CONECT N3 3 C7 C9 C10 CONECT C4 3 N1 C5 H4 CONECT N4 2 C15 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 N2 N3 C6 CONECT C8 3 N2 C9 C19 CONECT C9 3 N3 C8 C16 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 CL1 C13 C15 CONECT C15 3 N4 C10 C14 CONECT C16 3 N4 C9 C17 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 F1 F2 F3 C12 CONECT C19 4 C8 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET 548 41 HETNAM 548 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifl HETNAM 2 548 uoromethyl)imidazo[1,5-a]quinoxaline FORMUL 548 C19 H14 Cl1 F3 N4 RESIDUE 54D 15 CONECT O8 1 C6 CONECT C6 3 O8 O7 C2 CONECT O7 2 C6 C9 CONECT C9 4 O7 H9 H9A H9B CONECT C2 3 C6 S3 C1 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 H4 CONECT C5 3 C4 C1 H5 CONECT C1 3 C2 C5 H1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET 54D 15 HETNAM 54D methyl thiophene-2-carboxylate FORMUL 54D C6 H6 O2 S1 RESIDUE 54F 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 OAK CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N8 3 C9 HN8 HN8A CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 OAK CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT OAK 2 C2 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 54F 24 HETNAM 54F 3-(pyridin-2-yloxy)aniline FORMUL 54F C11 H10 N2 O1 RESIDUE 54H 53 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CG2 4 CB HG2 HG2A HG2B CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAP CONECT O 1 C CONECT NAP 3 C SBD HNAP CONECT SBD 4 NAP OAF OAG O5' CONECT OAF 1 SBD CONECT OAG 1 SBD CONECT O5' 2 SBD C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAP 1 NAP CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 54H 53 HETSYN 54H 5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine HETNAM 54H 5'-O-(D-valylsulfamoyl)adenosine FORMUL 54H C15 H23 N7 O7 S1 RESIDUE 54M 46 CONECT C15 4 O14 H151 H152 H153 CONECT O14 2 C15 C2 CONECT C2 3 O14 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 C19 N16 C8 CONECT C19 4 C7 C14 H191 H192 CONECT C17 3 N16 N20 C14 CONECT N16 2 C7 C17 CONECT N20 3 C17 H201 H202 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C21 CONECT C21 3 C12 C26 C22 CONECT C14 4 C19 C17 H141 H142 CONECT C26 3 C21 N21 H26 CONECT N21 2 C26 C24 CONECT C24 3 N21 N23 H24 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H24 1 C24 END HET 54M 46 HETNAM 54M (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4 HETNAM 2 54M -dihydropyrrol-2-amine FORMUL 54M C21 H20 N4 O1 RESIDUE 550 55 CONECT O1 1 C6 CONECT O2 2 N1 HO2 CONECT O3 2 C4 C7 CONECT O4 1 C4 CONECT O5 2 C11 C14 CONECT C1 4 C2 C3 C6 H1 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C1 C2 H3 H3A CONECT C4 3 O3 O4 C2 CONECT C5 4 C2 C8 H5 H5A CONECT C6 3 O1 C1 N1 CONECT N1 3 O2 C6 HN1 CONECT C7 4 O3 H7 H7A H7B CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 O5 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O5 C15 H14 H14A CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N2 C24 CONECT N2 2 C17 C19 CONECT C18 3 C15 C19 C23 CONECT C19 3 N2 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C17 H24 H24A H24B CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 550 55 HETNAM 550 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquin HETNAM 2 550 olin-4-yl)methoxy]benzyl}cyclopropanecarboxylate FORMUL 550 C24 H24 N2 O5 RESIDUE 552 44 CONECT CL11 1 C10 CONECT C10 3CL11 N09 C12 CONECT N09 2 C10 C08 CONECT C12 3 C10 N23 C13 CONECT N23 3 C12 C15 C24 CONECT C15 4 N23 C16 C14 H15 CONECT C16 3 C15 N18 O17 CONECT N18 3 C16 C22 C19 CONECT C22 4 N18 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 N18 C20 H19 H19A CONECT O17 1 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C24 3 N23 O25 C08 CONECT O25 1 C24 CONECT C08 3 N09 C24 O07 CONECT O07 2 C08 C06 CONECT C06 4 O07 C05 H06 H06A CONECT C05 3 C06 C04 C26 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C26 3 C05 C27 H26 CONECT C27 3 C26 C02 H27 CONECT C02 3 C03 C27 F01 CONECT F01 1 C02 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H26 1 C26 CONECT H27 1 C27 END HET 552 44 HETNAM 552 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-y HETNAM 2 552 lcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one FORMUL 552 C19 H17 Cl1 F1 N3 O3 RESIDUE 553 34 CONECT O19 1 C15 CONECT C15 3 O19 N14 C10 CONECT N14 3 C15 C13 HN14 CONECT C13 4 N14 C12 H13 H13A CONECT C12 4 C13 C16 C11 H12 CONECT C16 4 C12 C17 H16 H16A CONECT C17 4 C16 F18 H17 H17A CONECT F18 1 C17 CONECT C11 3 C12 N8 C10 CONECT N8 3 C11 C7 HN8 CONECT C10 3 C15 C11 C9 CONECT C9 3 C10 C7 H9 CONECT C7 3 N8 C9 C5 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 N2 H1 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 N20 CONECT N2 2 C1 C3 CONECT N20 3 C3 HN20 HN2A CONECT HN14 1 N14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN8 1 N8 END HET 553 34 HETNAM 553 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6, HETNAM 2 553 7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 553 C13 H14 F1 N5 O1 RESIDUE 555 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C14 HO1 CONECT C17 3 C7 N1 H17 CONECT N1 2 C17 O2 CONECT O2 2 N1 HO2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT H17 1 C17 CONECT HO2 1 O2 END HET 555 33 HETNAM 555 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME FORMUL 555 C17 H13 N1 O2 RESIDUE 557 49 CONECT C1 3 C5 C12 H1 CONECT C2 3 C3 C12 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 C7 C9 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 S11 HN10 CONECT S11 4 N10 O24 C25 O28 CONECT C12 3 C1 C2 N13 CONECT N13 3 C12 N14 C17 CONECT N14 2 N13 C15 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 C17 C23 CONECT C17 3 N13 C16 H17 CONECT C18 4 C15 F19 F20 F21 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT O22 2 C23 HO22 CONECT C23 4 C16 O22 H23 H23A CONECT O24 1 S11 CONECT C25 4 S11 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O28 1 S11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H17 1 C17 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 557 49 HETSYN 557 (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-p HETSYN 2 557 yrazol-1-yl)phenyl)propyl)propane-2-sulfonamide HETNAM 557 N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H- HETNAM 2 557 pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide FORMUL 557 C17 H22 F3 N3 O3 S1 RESIDUE 55A 83 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 H23 H23A CONECT C25 4 C23 C24 C26 H25 CONECT C24 4 C25 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET 55A 83 HETNAM 55A N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony HETNAM 2 55A l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2- HETNAM 3 55A yl]-L-leucinamide FORMUL 55A C30 H42 N4 O5 S2 RESIDUE 55E 35 CONECT O3 1 C2 CONECT C2 3 O3 N4 N1 CONECT N4 2 C2 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C5 C21 C15 CONECT C21 3 C6 C19 H21 CONECT C19 3 C21 C20 C17 CONECT C20 4 C19 H20 H20A H20B CONECT C17 3 C19 O18 C16 CONECT O18 2 C17 HO18 CONECT C16 3 C17 C15 H16 CONECT C15 3 C6 C16 H15 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 N1 C9 CONECT N1 2 C2 C8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET 55E 35 HETNAM 55E 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-on HETNAM 2 55E e FORMUL 55E C17 H14 N2 O2 RESIDUE 55F 42 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 N15 CONECT C12 3 C11 N13 C16 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N22 CONECT N15 3 C11 C14 H15 CONECT C16 3 C12 C17 N21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F24 CONECT C20 3 C19 N21 C23 CONECT N21 2 C16 C20 CONECT N22 3 C14 C25 HN22 CONECT C23 4 C20 H23 H23A H23B CONECT F24 1 C19 CONECT C25 3 N22 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H15 1 N15 END HET 55F 42 HETNAM 55F N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl- HETNAM 2 55F 1H-imidazol-2-yl]acetamide FORMUL 55F C19 H15 F1 N6 O1 RESIDUE 55V 50 CONECT C1P 4 O1O H1P H1PA H1PB CONECT O1O 2 C1P C1N CONECT C1N 3 O1O C1M C1Q CONECT C1M 3 C1N C1L H1M CONECT C1Q 3 C1N O1V C1R CONECT O1V 2 C1Q C1W CONECT C1W 4 O1V H1W H1WA H1WB CONECT C1R 3 C1Q O1T C1S CONECT O1T 2 C1R C1U CONECT C1U 4 O1T H1U H1UA H1UB CONECT C1S 3 C1R C1L H1S CONECT C1L 3 C1M C1S C1J CONECT C1J 4 C1L C1K C1X C1I CONECT C1K 4 C1J H1K H1KA H1KB CONECT C1X 4 C1J H1X H1XA H1XB CONECT C1I 2 C1J C1H CONECT C1H 2 C1I C5 CONECT C5 3 C1H C4 C6 CONECT C4 3 C5 C1Y N3 CONECT C1Y 4 C4 H1Y H1YA H1YB CONECT N3 2 C4 C2 CONECT C2 3 N3 N1Z N1 CONECT N1Z 3 C2 HN1Z HN1A CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N1G CONECT N1G 3 C6 HN1G HN1B CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT H1M 1 C1M CONECT H1W 1 C1W CONECT H1WA 1 C1W CONECT H1WB 1 C1W CONECT H1U 1 C1U CONECT H1UA 1 C1U CONECT H1UB 1 C1U CONECT H1S 1 C1S CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1KB 1 C1K CONECT H1X 1 C1X CONECT H1XA 1 C1X CONECT H1XB 1 C1X CONECT H1Y 1 C1Y CONECT H1YA 1 C1Y CONECT H1YB 1 C1Y CONECT HN1Z 1 N1Z CONECT HN1A 1 N1Z CONECT HN1G 1 N1G CONECT HN1B 1 N1G END HET 55V 50 HETSYN 55V 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6 HETSYN 2 55V -methylpyrimidine HETNAM 55V 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn HETNAM 2 55V -1-yl]pyrimidine-2,4-diamine FORMUL 55V C19 H24 N4 O3 RESIDUE 561 58 CONECT C1 3 C2 C3 C6 CONECT C2 3 C1 C5 O2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C7 C21 CONECT C5 3 C2 C7 H5 CONECT C6 3 C1 C8 C9 CONECT C7 3 C4 C5 O1 CONECT C8 3 C6 O2 H8 CONECT O1 2 C7 HO1 CONECT O2 2 C2 C8 CONECT C21 3 C4 O4 O5 CONECT O4 1 C21 CONECT O5 2 C21 HO5 CONECT C9 4 C6 N3 C10 H9 CONECT N3 3 C9 N1 HN3 CONECT N1 3 N3 N2 HN1 CONECT N2 3 N1 C10 C33 CONECT C10 4 C9 N2 H101 H102 CONECT C31 4 C32 C33 H311 H312 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 N2 C31 H331 H332 CONECT C34 3 C32 O11 N11 CONECT O11 1 C34 CONECT N11 3 C34 C42 HN11 CONECT C41 3 C46 C50 H41 CONECT C42 3 N11 C44 C45 CONECT C43 3 C44 C47 H43 CONECT C44 3 C42 C43 H44 CONECT C45 3 C42 C46 C48 CONECT C46 3 C41 C45 C47 CONECT C47 3 C43 C46 H47 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C41 C49 H50 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN11 1 N11 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 561 58 HETNAM 561 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1, HETNAM 2 561 2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID FORMUL 561 C25 H24 N4 O5 RESIDUE 564 55 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 O3 CONECT O3 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 END HET 564 55 HETSYN 564 CD564 HETNAM 564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2- HETNAM 2 564 CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 564 C26 H26 O3 RESIDUE 565 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F44 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O42 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 H371 H372 H373 CONECT O42 1 C29 CONECT F44 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 565 44 HETNAM 565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL] HETNAM 2 565 -3-METHYL-1,4-DIAZEPAN-2-ONE FORMUL 565 C16 H20 F3 N3 O2 RESIDUE 566 43 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N19 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C15 3 C16 N19 O38 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C3 C15 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N35 CONECT C33 3 C17 N35 O37 CONECT N35 3 C29 C33 HN35 CONECT O37 1 C33 CONECT O38 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN35 1 N35 END HET 566 43 HETNAM 566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMI HETNAM 2 566 DE FORMUL 566 C17 H22 N2 O2 RESIDUE 567 72 CONECT C4 3 C11 C3 C12 CONECT C14 3 C5 O1 N5 CONECT C5 4 C14 C1 N4 H5 CONECT C6 3 C11 C10 H6 CONECT C11 3 C4 C6 H11 CONECT C7 3 C10 C3 H7 CONECT C8 3 C9 O7 O6 CONECT C13 3 N7 C12 H13 CONECT N1 3 C26 HN1 HN1A CONECT N2 2 C26 HN2 CONECT N3 3 C2 HN3 HN3A CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H18 H18A CONECT C19 4 C18 C2 H19 H19A CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H21 H21A CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 N1 N2 C22 CONECT C2 3 N3 C19 O2 CONECT O2 1 C2 CONECT C1 4 C5 C12 H1 H1A CONECT N4 3 C5 S1 HN4 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 C8 S1 H9 H9A CONECT O7 2 C8 HO7 CONECT O6 1 C8 CONECT C10 3 C6 C7 H10 CONECT C3 3 C4 C7 N7 CONECT N7 3 C13 C3 HN7 CONECT C12 3 C4 C13 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO7 1 O7 CONECT H10 1 C10 CONECT HN7 1 N7 END HET 567 72 HETNAM 567 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)met HETNAM 2 567 hylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl HETNAM 3 567 )-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid FORMUL 567 C26 H31 N7 O7 S1 RESIDUE 568 85 CONECT O1 2 C2 C5 CONECT C2 4 O1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N8 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 O1 C4 C6 H5 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 H7 CONECT N8 3 C3 C9 H8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 O12 C20 H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C11 O21 C22 H20 CONECT O21 2 C20 H21 CONECT C22 4 C20 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 O38 H24 CONECT C25 3 C24 N26 O37 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 O36 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C27 C30 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O36 2 C28 H36 CONECT O37 1 C25 CONECT O38 2 C24 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 O7 CONECT H8 1 N8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 END HET 568 85 HETNAM 568 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] FORMUL 568 C34 H40 N2 O9 RESIDUE 569 47 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C11 CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT F2 1 C11 CONECT N2 2 C3 C4 CONECT O2 2 C8 C11 CONECT C3 4 C2 N2 C5 C12 CONECT F3 1 C11 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT F4 1 C15 CONECT N4 2 C19 C20 CONECT C5 3 C3 C6 C10 CONECT N5 2 C20 C21 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O2 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 O2 F3 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F4 C14 C16 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 C19 C21 CONECT C19 3 N4 C18 H19 CONECT C20 3 N4 N5 H20 CONECT C21 3 N5 C18 H21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 569 47 HETNAM 569 (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-meth HETNAM 2 569 yl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidaz HETNAM 3 569 ol-4-one FORMUL 569 C21 H15 F4 N5 O2 RESIDUE 56A 54 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT C27 4 C28 ND1 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT ND1 3 CG C27 CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET 56A 54 HETNAM 56A 3-(8-phenyloctyl)-L-histidine FORMUL 56A C20 H29 N3 O2 RESIDUE 56Z 43 CONECT C1 3 C2 C5 O6 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT O6 2 C1 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 56Z 43 HETNAM 56Z 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino HETNAM 2 56Z }benzenesulfonamide FORMUL 56Z C17 H16 N4 O4 S2 RESIDUE 570 71 CONECT N 3 CA C1A HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1E C1G CONECT C1E 3 C1F C1D H1E CONECT C1D 3 C1E C1C H1D CONECT C1C 3 C1D C1B H1C CONECT C1B 3 C1A C1C H1B CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K H1J CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1M 3 C1H C1L H1M CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M H3N CONECT C3M 3 C3N C3L H3M CONECT C3L 3 C3M C3K H3L CONECT C3K 3 C3L C3J H3K CONECT C3J 3 C3I C3K H3J CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT O2 1 C CONECT O1 2 C HO1 CONECT C 3 CA O2 O1 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H1E 1 C1E CONECT H1D 1 C1D CONECT H1C 1 C1C CONECT H1B 1 C1B CONECT H1I 1 C1I CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT H3N 1 C3N CONECT H3M 1 C3M CONECT H3L 1 C3L CONECT H3K 1 C3K CONECT H3J 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO1 1 O1 END HET 570 71 HETSYN 570 GI262570 HETNAM 570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OX HETNAM 2 570 AZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 570 C34 H30 N2 O5 RESIDUE 571 61 CONECT N1 3 C15 C16 C25 CONECT N2 3 N4 C13 H2 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 3 C3 C6 H5 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 4 N1 C13 H161 H162 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 C20 CONECT O26 1 C25 CONECT C27 3 C29 C28 C20 CONECT C29 3 C27 C33 H29 CONECT C28 3 C27 C31 H28 CONECT C33 3 C29 C35 H33 CONECT C31 3 C28 C35 H31 CONECT C20 4 C25 C27 O34 H20 CONECT C35 3 C33 C31 H35 CONECT O34 2 C20 H34 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 N2 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H34 1 O34 END HET 571 61 HETNAM 571 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiper HETNAM 2 571 azin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4 HETNAM 3 571 -c]pyrazol-5-ium FORMUL 571 C25 H27 N6 O3 1+ RESIDUE 572 39 CONECT O30 2 C14 H30 CONECT C14 4 O30 C7 H141 H142 CONECT C7 3 C14 N4 N3 CONECT N4 2 C7 C2 CONECT C2 3 N4 C5 N1 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 N3 H6 CONECT N3 2 C7 C6 CONECT N1 3 C2 C19 C18 CONECT C19 4 N1 C15 H191 H192 CONECT C15 4 C19 N17 H151 H152 CONECT N17 3 C15 S28 C16 CONECT S28 4 N17 O25 N22 O12 CONECT O25 1 S28 CONECT N22 3 S28 C13 C11 CONECT C13 4 N22 H131 H132 H133 CONECT C11 4 N22 H111 H112 H113 CONECT O12 1 S28 CONECT C16 4 N17 C18 H161 H162 CONECT C18 4 N1 C16 H181 H182 CONECT H30 1 O30 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 END HET 572 39 HETSYN 572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFON HETSYN 2 572 YL-1-PIPERAZINO)-PYRIMIDINE HETNAM 572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZ HETNAM 2 572 INE-1-SULFONAMIDE FORMUL 572 C11 H19 N5 O3 S1 RESIDUE 574 56 CONECT B 3 C12 O2' O3' CONECT P 4 O1P O2P O5' O3P CONECT N1 2 C2 C6 CONECT O1 2 C10 HO1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 O1 C11 C17 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 B C11 C16 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 C10 N18 H17 H17A CONECT N18 3 C17 HN18 HN1A CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 B C2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 B C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 xxCONECT HO1P 1 O1P CONECT H2' 1 C2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O3P 1 P END HET 574 56 HETNAM 574 [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phen HETNAM 2 574 yl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3, HETNAM 3 574 2]dioxaborol-4-yl]methyl dihydrogen phosphite FORMUL 574 C18 H22 B1 N6 O8 P1 RESIDUE 575 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N1 H7 H7A CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 N1 C10 H11 H11A CONECT N2 3 C3 C12 HN2 CONECT C12 3 N2 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 BR1 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O1 N3 CONECT O1 1 C20 CONECT N3 3 C20 C21 HN3 CONECT C21 3 C13 N3 O2 CONECT O2 1 C21 CONECT BR1 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN3 1 N3 END HET 575 47 HETNAM 575 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino HETNAM 2 575 }methylidene)isoquinoline-1,3(2H,4H)-dione FORMUL 575 C21 H20 Br1 N3 O2 RESIDUE 576 39 CONECT O1 2 C2 H1 CONECT C2 4 O1 C17 C3 H2 CONECT C17 4 C2 C18 H171 H172 CONECT C18 3 C17 O20 O19 CONECT O20 1 C18 CONECT O19 2 C18 H19 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C1 C8 CONECT C1 4 C7 C16 H11C H12C CONECT C16 3 C1 C15 C11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C8 CONECT C8 3 C7 C11 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H19 1 O19 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 END HET 576 39 HETNAM 576 (3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID FORMUL 576 C18 H18 O3 RESIDUE 577 43 CONECT N2 3 C2 C5 HN2 CONECT C2 3 N2 N1 C1 CONECT N1 2 C2 C4 CONECT C4 3 N1 C5 C13 CONECT C5 3 N2 C4 C7 CONECT C14 3 C7 C18 H14 CONECT C7 3 C5 C14 C16 CONECT C16 3 C7 C10 H16 CONECT C10 3 C16 N5 H10 CONECT N5 2 C10 C18 CONECT C18 3 C14 N5 H18 CONECT C15 3 C8 C19 H15 CONECT C8 3 C15 C17 F1 CONECT C17 3 C8 C11 H17 CONECT C11 3 C17 C13 H11 CONECT C13 3 C4 C11 C19 CONECT C19 3 C15 C13 H19 CONECT F1 1 C8 CONECT C1 3 C2 C9 C6 CONECT C9 3 C1 C3 H9 CONECT C3 3 C9 C12 H3 CONECT C12 3 C3 C20 S1 CONECT C20 3 C12 C6 H20 CONECT C6 3 C1 C20 H6 CONECT S1 3 C12 O1 C21 CONECT O1 1 S1 CONECT C21 4 S1 H211 H212 H213 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 577 43 HETSYN 577 SB202190 HETNAM 577 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H- HETNAM 2 577 IMIDAZOL-4-YL]-PYRIDINE FORMUL 577 C21 H16 F1 N3 O1 S1 RESIDUE 578 58 CONECT C27 3 C28 C26 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C26 H31 CONECT C26 3 C27 C31 C23 CONECT C23 4 C26 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C15 HN19 CONECT C15 4 N19 C16 P14 H15 CONECT C16 4 C15 C18 C17 H16 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C16 H171 H172 H173 CONECT P14 4 C15 O24 O25 O13 CONECT O24 1 P14 CONECT O25 2 P14 HO25 CONECT O13 2 P14 C1 CONECT C1 4 O13 C2 C3 H1 CONECT C2 3 C1 O12 O11 CONECT O12 1 C2 CONECT O11 2 C2 HO11 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN19 1 N19 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 xxCONECT HO25 1 O25 CONECT H1 1 C1 CONECT HO11 1 O11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 578 58 HETNAM 578 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPRO HETNAM 2 578 PYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC HETNAM 3 578 ACID 6-OXIDE FORMUL 578 C21 H27 N2 O7 P1 RESIDUE 57D 29 CONECT C2 3 C3 O1 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 O1 CONECT O1 2 C2 C10 CONECT O4 1 C4 CONECT O5 2 C6 HO5 CONECT O7 2 C8 HO7 CONECT C2' 3 C3' C1' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2 C2' C6' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 57D 29 HETSYN 57D 5,7-dihydroxy-2-phenyl-4H-chromen-4-one HETNAM 57D chrysin FORMUL 57D C15 H10 O4 RESIDUE 580 38 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C15 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C6 CONECT C5 3 C1 N4 C8 CONECT C6 4 N4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C5 C7 H81 H82 CONECT C15 3 C2 C26 N30 CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F34 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C26 3 C15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 C35 CONECT N30 2 C15 C29 CONECT F34 1 C19 CONECT C35 4 C29 H351 H352 H353 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET 580 38 HETNAM 580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO HETNAM 2 580 -4H-PYRROLO[1,2-B]PYRAZOLE FORMUL 580 C18 H16 F1 N3 RESIDUE 581 32 CONECT O5 1 C12 CONECT C12 3 O5 C13 N3 CONECT C13 4 C12 H1 H2 H3 CONECT N3 3 C12 C3 H4 CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H8 CONECT C7 3 C5 N2 N1 CONECT N2 3 C7 C10 H12 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 3 C10 O2 C8 CONECT O2 2 C9 H9 CONECT C8 3 C9 N1 C11 CONECT N1 2 C7 C8 CONECT C11 3 C8 O3 O4 CONECT O3 2 C11 H11 CONECT O4 1 C11 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 O2 CONECT H11 1 O3 CONECT H12 1 N2 END HET 581 32 HETNAM 581 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropy HETNAM 2 581 rimidine-4-carboxylic acid FORMUL 581 C13 H11 N3 O5 RESIDUE 582 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C3 C12 C18 CONECT C12 3 N11 C13 O2 CONECT C13 3 C12 C14 C23 CONECT C14 3 C4 C13 N1 CONECT O2 1 C12 CONECT C18 4 N11 C7 H181 H182 CONECT N1 3 C14 N2 HN1 CONECT C23 3 C13 C9 N2 CONECT C9 4 C23 H91 H92 H93 CONECT N2 2 N1 C23 CONECT C7 4 C18 H71 H72 H73 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 582 30 HETNAM 582 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN HETNAM 2 582 -4-ONE FORMUL 582 C13 H13 N3 O1 RESIDUE 585 57 CONECT N1 3 C3 C5 HN1 CONECT N2 2 C4 C7 CONECT C3 3 N1 N6 C13 CONECT C4 3 N2 N10 C11 CONECT C5 3 N1 C9 O23 CONECT N6 2 C3 C14 CONECT C7 3 N2 N17 N21 CONECT O8 2 C9 C13 CONECT C9 4 C5 O8 C30 C31 CONECT N10 3 C4 C14 HN10 CONECT C11 3 C4 C22 F25 CONECT C12 3 C15 C16 O27 CONECT C13 3 C3 O8 C24 CONECT C14 3 N6 N10 C26 CONECT C15 3 C12 C19 O29 CONECT C16 3 C12 C20 O28 CONECT N17 2 C7 C22 CONECT C18 3 C19 C20 N21 CONECT C19 3 C15 C18 H19 CONECT C20 3 C16 C18 H20 CONECT N21 3 C7 C18 HN21 CONECT C22 3 C11 N17 H22 CONECT O23 1 C5 CONECT C24 3 C13 C26 H24 CONECT F25 1 C11 CONECT C26 3 C14 C24 H26 CONECT O27 2 C12 C32 CONECT O28 2 C16 C33 CONECT O29 2 C15 C34 CONECT C30 4 C9 H30 H30A H30B CONECT C31 4 C9 H31 H31A H31B CONECT C32 4 O27 H32 H32A H32B CONECT C33 4 O28 H33 H33A H33B CONECT C34 4 O29 H34 H34A H34B CONECT HN1 1 N1 CONECT HN10 1 N10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 585 57 HETNAM 585 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin HETNAM 2 585 -4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3 HETNAM 3 585 (4H)-one FORMUL 585 C22 H23 F1 N6 O5 RESIDUE 586 111 CONECT O6 1 C34 CONECT C34 3 O6 N4 C30 CONECT N4 3 C34 C35 HN4 CONECT C35 4 N4 C36 C37 H35 CONECT C36 3 C35 C42 C38 CONECT C42 3 C36 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C36 C39 H38 CONECT C37 4 C35 H37 H37A H37B CONECT C30 3 C34 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N5 C33 CONECT N5 3 C32 S C43 CONECT S 4 N5 O8 C44 O7 CONECT O8 1 S CONECT C44 4 S H44 H44A H44B CONECT O7 1 S CONECT C43 4 N5 H43 H43A H43B CONECT C33 3 C32 C27 H33 CONECT C29 3 C30 C27 H29 CONECT C27 3 C33 C29 C28 CONECT C28 3 C27 O5 N1 CONECT O5 1 C28 CONECT N1 3 C28 C5 HN1 CONECT C5 4 N1 C6 C1 H5 CONECT C6 4 C5 O2 H6 H6A CONECT O2 2 C6 C21 CONECT C21 3 O2 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 F54 C24 CONECT F54 1 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F55 C22 CONECT F55 1 C23 CONECT C22 3 C21 C23 H22 CONECT C1 4 C5 O1 C3 H1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 C2 H3 H3A CONECT C2 4 C3 O9 C4 H2 CONECT O9 2 C2 C45 CONECT C45 4 O9 H45 H45A H45B CONECT C4 3 C2 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C8 HN2 CONECT C8 4 N2 C10 C9 H8 CONECT C10 4 C8 C12 C11 H10 CONECT C12 4 C10 H12 H12A H12B CONECT C11 4 C10 H11 H11A H11B CONECT C9 3 C8 O4 N3 CONECT O4 1 C9 CONECT N3 3 C9 C13 HN3 CONECT C13 4 N3 C14 H13 H13A CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT HN4 1 N4 CONECT H35 1 C35 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H31 1 C31 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET 586 111 HETSYN 586 N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylprop HETSYN 2 586 yl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-m HETSYN 3 586 ethoxy-5-oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'- HETSYN 4 586 [(1R)-1-phenylethyl]benzene-1,3-dicarboxamide HETNAM 586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3, HETNAM 2 586 5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5- HETNAM 3 586 (METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPH HETNAM 4 586 THALAMIDE FORMUL 586 C43 H51 F2 N5 O9 S1 RESIDUE 587 143 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62A CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 O13 H18 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT C58 3 C59 C60 O12 CONECT C59 3 C58 C62 H59 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 C63 H62 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 C66 H64 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 H671 H672 H673 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT O13 2 C18 HO13 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO13 1 O13 END HET 587 143 HETSYN 587 L-709,587 HETNAM 587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN FORMUL 587 C52 H76 N2 O13 RESIDUE 588 73 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C2 C26 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C17 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O1 N3 CONECT O1 1 C19 CONECT N3 3 C19 HN31 HN32 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 S1 HN1 CONECT S1 4 N1 O4 O2 C20 CONECT O4 1 S1 CONECT O2 1 S1 CONECT C20 4 S1 H201 H202 H203 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 C16 H141 H142 CONECT C16 4 C14 H161 H162 H163 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 END HET 588 73 HETSYN 588 COMPOUND 17 HETNAM 588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-P HETNAM 2 588 ENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACI HETNAM 3 588 D FORMUL 588 C27 H32 N4 O9 S1 RESIDUE 589 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT N11 3 C8 C12 C15 CONECT C12 3 N11 N13 C23 CONECT N13 2 C12 N14 CONECT N14 3 N13 C15 C17 CONECT C15 3 N11 N14 O16 CONECT O16 1 C15 CONECT C17 4 N14 C18 C22 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 O20 H19 H19A CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C17 C21 H22 H22A CONECT C23 3 C12 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 N29 CONECT C28 3 C23 C27 H28 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C35 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C30 C34 H35 H35A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 END HET 589 66 HETNAM 589 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2 HETNAM 2 589 -(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazo HETNAM 3 589 l-3-one FORMUL 589 C28 H31 N5 O2 RESIDUE 58Z 41 CONECT O21 1 C19 CONECT C19 3 O21 O20 C16 CONECT O20 2 C19 HO20 CONECT C16 4 C19 C15 C17 H16 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 N13 H14 H14A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N13 H18 H18A CONECT N13 3 C14 C18 C12 CONECT C12 4 N13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C3 CONECT C3 3 O10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 C5 N9 C1 CONECT C1 3 C2 C6 H1 CONECT HO20 1 O20 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HN9 1 N9 END HET 58Z 41 HETNAM 58Z 1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic ac HETNAM 2 58Z id FORMUL 58Z C16 H20 N2 O3 RESIDUE 591 46 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 N2 C3 CONECT O1 1 C7 CONECT C2 4 C1 N1 H2 H2A CONECT N2 2 N1 C5 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C8 C9 CONECT C4 3 C3 C5 C6 CONECT N4 2 C6 C8 CONECT C5 3 N2 C4 H5 CONECT N5 3 C8 HN5 HN5A CONECT C6 4 C4 N4 C7 C10 CONECT N6 2 C17 C18 CONECT C7 3 O1 N3 C6 CONECT N7 2 C18 C19 CONECT C8 3 N3 N4 N5 CONECT C9 4 N3 H9 H9A H9B CONECT C10 3 C6 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C19 CONECT C17 3 N6 C16 H17 CONECT C18 3 N6 N7 H18 CONECT C19 3 N7 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 591 46 HETSYN 591 WAY-256591 HETNAM 591 (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3- HETNAM 2 591 (pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one FORMUL 591 C19 H19 N7 O1 RESIDUE 592 68 CONECT C20 4 C13 H201 H202 H203 CONECT C13 3 C20 C14 C12 CONECT C14 3 C13 O2 C15 CONECT O2 2 C14 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C1 H16 CONECT C1 3 C16 C12 H1 CONECT C12 3 C13 C1 C10 CONECT C10 3 C12 O1 N1 CONECT O1 1 C10 CONECT N1 3 C10 C4 HA CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 C6 H51C H52C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C8 N4 H2 CONECT C8 4 C2 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C5 C7 N4 H6 CONECT N4 3 C2 C6 C21 CONECT C21 3 N4 C26 N2 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT N2 2 C21 C23 CONECT C23 3 N2 C24 H23 CONECT C24 3 C25 C23 C27 CONECT C27 3 C24 O3 N3 CONECT O3 1 C27 CONECT N3 3 C27 C11 H3 CONECT C11 4 N3 C17 H111 H112 CONECT C17 3 C11 C18 C29 CONECT C18 3 C17 C22 H18 CONECT C22 3 C18 C28 H22 CONECT C28 3 C22 C9 H28 CONECT C9 3 C28 C29 H9 CONECT C29 3 C17 C9 H29 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H16 1 C16 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H29 1 C29 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H9 1 C9 END HET 592 68 HETNAM 592 N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carb HETNAM 2 592 onyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carb HETNAM 3 592 oxamide FORMUL 592 C29 H32 N4 O3 RESIDUE 593 49 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT N2 2 C3 C4 CONECT C3 4 C2 N2 C5 C11 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C3 C12 C16 C20 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C19 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C11 C15 H16 H16A CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C13 C18 H19 H19A CONECT C20 4 C11 C18 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET 593 49 HETNAM 593 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3 HETNAM 2 593 .3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one FORMUL 593 C20 H25 N3 O1 RESIDUE 595 92 CONECT C 3 N C1 C5 CONECT N 3 C HN HNA CONECT O 1 S CONECT S 4 O C3 N6 O7 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 S C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT N6 3 S C8 C10 CONECT O7 1 S CONECT C8 4 N6 C9 C26 H8 CONECT C9 4 C8 C15 H9 H9A CONECT C10 4 N6 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C9 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 C41 H17 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 O28 CONECT C20 4 C19 N21 C42 H20 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 O23 O25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H24 H24A H24B CONECT O25 1 C22 CONECT C26 3 C8 O27 H26 CONECT O27 1 C26 CONECT O28 1 C19 CONECT C29 3 C36 C40 C42 CONECT C30 3 C31 C35 C42 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C29 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C29 C39 H40 CONECT C41 4 C17 H41 H41A H41B CONECT C42 4 C20 C29 C30 H42 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 END HET 595 92 HETNAM 595 N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)a HETNAM 2 595 mino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-bet HETNAM 3 595 a-phenyl-L-phenylalaninamide FORMUL 595 C35 H46 N4 O6 S1 RESIDUE 596 51 CONECT C1 4 C2 N6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C7 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 HN6 CONECT C7 4 N3 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 O16 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C9 C17 CONECT C17 3 O16 C18 C20 CONECT C18 3 C10 C17 O19 CONECT O19 1 C18 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 N22 C25 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 HN23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 596 51 HETNAM 596 (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(pipera HETNAM 2 596 zin-1-ylmethyl)-1-benzofuran-3(2H)-one FORMUL 596 C22 H22 N4 O3 RESIDUE 598 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 S18 CONECT C5 3 S1 C4 C20 CONECT C6 3 C2 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT O9 2 C3 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O14 O15 CONECT O14 2 C11 H14 CONECT O15 1 C11 CONECT S18 2 C4 C19 CONECT C19 3 S18 C20 C21 CONECT C20 3 C5 C19 C24 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 N28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 H24 CONECT N28 3 C22 C29 H28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT S44 4 N32 C45 O59 O60 CONECT C45 4 S44 C46 H451 H452 CONECT C46 3 C45 C49 C53 CONECT C49 3 C46 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C46 C52 H53 CONECT O59 1 S44 CONECT O60 1 S44 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 O14 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 END HET 598 61 HETNAM 598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYM HETNAM 2 598 ETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID FORMUL 598 C25 H24 N2 O7 S3 RESIDUE 599 68 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C13 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 H6 H6A CONECT C13 4 N2 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 N21 C24 CONECT N21 2 N16 C22 CONECT C22 3 N21 C23 C39 CONECT C23 3 C22 C24 C33 CONECT C24 3 N16 C23 C30 CONECT C30 4 C24 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C69 CONECT C33 4 C23 N32 H33 H33A CONECT C39 3 C22 C41 C45 CONECT C41 3 C39 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 CL81 CONECT C44 3 C43 C45 C52 CONECT C45 3 C39 C44 H45 CONECT C52 2 C44 C53 CONECT C53 2 C52 C54 CONECT C54 3 C53 C58 C62 CONECT C58 3 C54 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 CL83 CONECT C61 3 C60 C62 H61 CONECT C62 3 C54 C61 H62 CONECT C69 3 N32 C70 O77 CONECT C70 4 C69 O71 H70 H70A CONECT O71 2 C70 HO71 CONECT O77 1 C69 CONECT CL81 1 C43 CONECT CL83 1 C60 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT HO71 1 O71 END HET 599 68 HETNAM 599 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3- HETNAM 2 599 morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4, HETNAM 3 599 3-c]pyridin-5-yl]-2-oxoethanol FORMUL 599 C29 H30 Cl2 N4 O3 RESIDUE 59A 38 CONECT C2 4 O1 C3 C7 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 3 C5 O5 OA CONECT O5 2 C6 HO5 CONECT C10 4 C5 C12 C11 H10 CONECT C12 4 C10 C13 H121 H122 CONECT C11 4 C10 H111 H112 H113 CONECT C13 4 C12 H131 H132 H133 CONECT OA 1 C6 CONECT C7 3 C2 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 59A 38 HETSYN 59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 59A -ISOLEUCINE HETNAM 59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 59A SOLEUCINE FORMUL 59A C12 H19 N1 O6 RESIDUE 59C 88 CONECT CAA 3 CAO H1AA H2AA CONECT CAB 4 OAY H1AB H2AB H3AB CONECT CAC 4 OAZ H1AC H2AC H3AC CONECT CAD 4 CBC H1AD H2AD H3AD CONECT CAE 4 CBD H1AE H2AE H3AE CONECT CAF 4 CBF H1AF H2AF H3AF CONECT CAG 4 CBL H1AG H2AG H3AG CONECT CAH 4 CBM H1AH H2AH H3AH CONECT NAI 3 CBB H1AI H2AI CONECT OAJ 1 CBB CONECT OAK 1 CBE CONECT OAL 1 CBJ CONECT OAM 1 CBK CONECT OAN 2 CBP HOAN CONECT CAO 3 CAA CAT HAO CONECT CAP 3 CAQ CAR HAP CONECT CAQ 3 CAP CBC HAQ CONECT CAR 3 CAP CBN HAR CONECT CAS 3 CBD CBM HAS CONECT CAT 4 CAO NAW H1AT H2AT CONECT CAU 4 CBG CBL H1AU H2AU CONECT CAV 4 CBL CBO H1AV H2AV CONECT NAW 3 CAT CBH HNAW CONECT NAX 3 CBE CBI HNAX CONECT OAY 2 CAB CBN CONECT OAZ 2 CAC CBO CONECT OBA 2 CBB CBQ CONECT CBB 3 NAI OAJ OBA CONECT CBC 3 CAD CAQ CBE CONECT CBD 3 CAE CAS CBQ CONECT CBE 3 OAK NAX CBC CONECT CBF 3 CAF CBI CBJ CONECT CBG 3 CAU CBH CBK CONECT CBH 3 NAW CBG CBJ CONECT CBI 3 NAX CBF CBK CONECT CBJ 3 OAL CBF CBH CONECT CBK 3 OAM CBG CBI CONECT CBL 4 CAG CAU CAV HBL CONECT CBM 4 CAH CAS CBP HBM CONECT CBN 4 CAR OAY CBQ HBN CONECT CBO 4 CAV OAZ CBP HBO CONECT CBP 4 OAN CBM CBO HBP CONECT CBQ 4 OBA CBD CBN HBQ CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT H1AE 1 CAE CONECT H2AE 1 CAE CONECT H3AE 1 CAE CONECT H1AF 1 CAF CONECT H2AF 1 CAF CONECT H3AF 1 CAF CONECT H1AG 1 CAG CONECT H2AG 1 CAG CONECT H3AG 1 CAG CONECT H1AH 1 CAH CONECT H2AH 1 CAH CONECT H3AH 1 CAH CONECT H1AI 1 NAI CONECT H2AI 1 NAI CONECT HOAN 1 OAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBN 1 CBN CONECT HBQ 1 CBQ END HET 59C 88 HETNAM 59C [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentameth HETNAM 2 59C yl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-e HETNAM 3 59C nylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18- HETNAM 4 59C pentaen-10-yl] carbamate FORMUL 59C C32 H45 N3 O8 RESIDUE 59G 57 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C14 C18 C25 CONECT C20 3 C21 C24 C19 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 S23 H22 CONECT C24 3 C20 S23 C25 CONECT C26 3 C21 O27 O28 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 H02 CONECT C03 4 C02 H03 H03A H03B CONECT C04 3 C02 O05 C08 CONECT O05 2 C04 N06 CONECT N06 2 O05 C07 CONECT C07 3 N06 C08 C29 CONECT C08 3 C04 C07 C09 CONECT C09 4 C08 O10 H09 H09A CONECT O10 2 C09 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 C17 CONECT C16 3 C15 C11 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT S23 2 C22 C24 CONECT C25 3 C17 C24 H25 CONECT O27 2 C26 H21 CONECT O28 1 C26 CONECT C29 3 C07 C30 C35 CONECT C30 3 C29 CL31 C32 CONECT CL31 1 C30 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 CL36 CONECT CL36 1 C35 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H21 1 O27 END HET 59G 57 HETNAM 59G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 59G l-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic ac HETNAM 3 59G id FORMUL 59G C28 H21 Cl2 N1 O4 S1 RESIDUE 59R 53 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A H4AA CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H4AA 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A END HET 59R 53 HETNAM 59R 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 59R )pyrrolidin-3-yl]methyl}pyridin-2-amine FORMUL 59R C20 H27 F1 N4 O1 RESIDUE 59W 53 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A H4AA CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H4AA 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A END HET 59W 53 HETNAM 59W 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 59W )pyrrolidin-3-yl]methyl}pyridin-2-amine FORMUL 59W C20 H27 F1 N4 O1 RESIDUE 5AA 44 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C9 C10 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' H3'1 H3'2 CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET 5AA 44 HETSYN 5AA PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE HETNAM 5AA N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 5AA C12 H19 N6 O6 P1 RESIDUE 5AB 31 CONECT B1 4 O2 O3 O4 C6 CONECT C1 4 N1 C2 C3 C9 CONECT N1 3 C1 H1N1 H2N1 CONECT O1 2 C2 H17 CONECT C2 3 C1 O1 O5 CONECT O2 2 B1 HO2 CONECT C3 4 C1 C4 H13 H23 CONECT O3 2 B1 HO3 CONECT C4 4 C3 C5 H14 H24 CONECT O4 2 B1 HO4 CONECT C5 4 C4 C6 H15 H25 CONECT O5 1 C2 CONECT C6 4 B1 C5 H16 H26 CONECT C9 4 C1 H19 H29 H39 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT HO2 1 O2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT HO3 1 O3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT HO4 1 O4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT H17 1 O1 END HET 5AB 31 HETNAM 5AB [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate FORMUL 5AB C7 H17 B1 N1 O5 1- RESIDUE 5AC 15 CONECT NAA 3 CAG HNAA HNAB CONECT CAG 3 NAA OAC CAI CONECT OAC 1 CAG CONECT CAI 3 CAG CAH NAE CONECT CAH 3 CAI NAB NAF CONECT NAB 3 CAH HNAC HNAD CONECT NAF 3 CAH CAD HNAF CONECT CAD 3 NAF NAE HAD CONECT NAE 2 CAI CAD CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAF 1 NAF CONECT HAD 1 CAD END HET 5AC 15 HETNAM 5AC 5-amino-1H-imidazole-4-carboxamide FORMUL 5AC C4 H6 N4 O1 RESIDUE 5AD 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT HO2' 1 O2' CONECT HO3' 1 O3' END HET 5AD 31 HETNAM 5AD 5'-DEOXYADENOSINE FORMUL 5AD C10 H13 N5 O3 RESIDUE 5AF 73 CONECT C1 4 C5 H2 H4 H3 CONECT C5 4 C1 C8 H6 H7 CONECT C8 4 C5 C9 N17 H16 CONECT C9 4 C8 C10 H15 H14 CONECT C10 4 C9 H11 H13 H12 CONECT N17 3 C8 C19 H18 CONECT C19 4 N17 N20 C23 H19 CONECT N20 3 C19 H21 H22 CONECT C23 3 C19 C28 C24 CONECT C28 3 C23 C30 H29 CONECT C30 3 C28 C32 H31 CONECT C24 3 C23 C26 H25 CONECT C26 3 C24 C32 H27 CONECT C32 3 C30 C26 C33 CONECT C33 3 C32 O38 C34 CONECT O38 2 C33 C39 CONECT C34 3 C33 C36 H35 CONECT C36 3 C34 C39 H37 CONECT C39 3 O38 C36 C40 CONECT C40 3 C39 C45 C41 CONECT C45 3 C40 C47 H46 CONECT C47 3 C45 C49 H48 CONECT C41 3 C40 C43 H42 CONECT C43 3 C41 C49 H44 CONECT C49 3 C47 C43 C50 CONECT C50 4 C49 N51 N54 H50 CONECT N51 3 C50 H52 H53 CONECT N54 3 C50 C56 H55 CONECT C56 4 N54 C65 C58 H57 CONECT C65 4 C56 C68 H67 H66 CONECT C68 4 C65 H70 H69 H71 CONECT C58 4 C56 C61 H59 H60 CONECT C61 4 C58 H64 H62 H63 CONECT H2 1 C1 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H16 1 C8 CONECT H15 1 C9 CONECT H14 1 C9 CONECT H11 1 C10 CONECT H13 1 C10 CONECT H12 1 C10 CONECT H18 1 N17 CONECT H19 1 C19 CONECT H21 1 N20 CONECT H22 1 N20 CONECT H29 1 C28 CONECT H31 1 C30 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H35 1 C34 CONECT H37 1 C36 CONECT H46 1 C45 CONECT H48 1 C47 CONECT H42 1 C41 CONECT H44 1 C43 CONECT H50 1 C50 CONECT H52 1 N51 CONECT H53 1 N51 CONECT H55 1 N54 CONECT H57 1 C56 CONECT H67 1 C65 CONECT H66 1 C65 CONECT H70 1 C68 CONECT H69 1 C68 CONECT H71 1 C68 CONECT H59 1 C58 CONECT H60 1 C58 CONECT H64 1 C61 CONECT H62 1 C61 CONECT H63 1 C61 END HET 5AF 73 HETNAM 5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL 5AF C28 H40 N4 O1 RESIDUE 5AH 98 CONECT C1 4 C47 H11C H12C H13C CONECT C2 3 N3 C7 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C37 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 O11 C12 C19 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 N32 H101 H102 CONECT O11 2 C8 H11 CONECT C12 4 C8 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C8 N20 O31 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C30 H21 CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C21 C25 C29 CONECT O31 1 C19 CONECT N32 3 C10 C33 N40 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C4 C36 C38 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT N40 3 N32 C41 H40 CONECT C41 3 N40 C42 O50 CONECT C42 4 C41 N51 C47 H42 CONECT N51 3 C42 C43 H51 CONECT C43 3 N51 O44 O46 CONECT O44 2 C43 C45 CONECT C45 4 O44 H451 H452 H453 CONECT O46 1 C43 CONECT C47 4 C1 C42 C48 C49 CONECT C48 4 C47 H481 H482 H483 CONECT C49 4 C47 H491 H492 H493 CONECT O50 1 C41 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H40 1 N40 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H51 1 N51 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET 5AH 98 HETNAM 5AH METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R) HETNAM 2 5AH -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL] HETNAM 3 5AH -2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETH HETNAM 4 5AH YLPROPYL]CARBAMATE FORMUL 5AH C40 H47 N5 O6 RESIDUE 5AL 47 CONECT C 3 O CA O3A CONECT N 3 CA HN H18 CONECT O 1 C CONECT P 4 O1A O2A O3A O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB H19 CONECT CB 4 CA HB HBA HBB CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 P HO1A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 C P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H18 1 N CONECT H19 1 CA END HET 5AL 47 HETSYN 5AL Alanyl Adenylate HETNAM 5AL 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphor HETNAM 2 5AL yl]adenosine FORMUL 5AL C13 H19 N6 O8 P1 RESIDUE 5AM 84 CONECT C1 4 C8 O2 H11A H12A CONECT C3 3 O2 N4 O14 CONECT C7 3 N23 N20 C6 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 4 C16 C5 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C22 3 N23 O21 C25 CONECT N23 2 C7 C22 CONECT N26 3 C27 C31 C25 CONECT C27 4 N26 C28 H271 H272 CONECT N29 3 C30 C32 C28 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 3 N29 C33 O34 CONECT C33 4 C32 C35 H331 H332 CONECT C35 4 C33 C36 H351 H352 CONECT O2 2 C1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C15 N4 C6 H5 CONECT O14 1 C3 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT N20 2 C7 O21 CONECT O21 2 C22 N20 CONECT O24 2 C6 HO24 CONECT C25 4 C22 N26 H251 H252 CONECT C28 4 C27 N29 H281 H282 CONECT O34 1 C32 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C39 CONECT C38 3 C37 C40 H38 CONECT C39 3 C37 C41 H39 CONECT C40 3 C38 C42 H40 CONECT C41 3 C39 C42 H41 CONECT C42 3 C40 C41 H42 CONECT C6 4 C7 C5 O24 H6 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HO24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H6 1 C6 END HET 5AM 84 HETNAM 5AM BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTA HETNAM 2 5AM NOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL HETNAM 3 5AM ]PENTYL}CARBAMATE FORMUL 5AM C31 H42 N6 O5 RESIDUE 5AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 F5 CONECT C3 3 C4 C2 F3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F5 1 C5 CONECT F3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 5AN 14 HETNAM 5AN 3,5-DIFLUOROANILINE FORMUL 5AN C6 H5 F2 N1 RESIDUE 5AO 20 CONECT NAA 3 CAJ HNAA HNAB CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAJ HAC CONECT CAD 3 CAB CAK HAD CONECT CAE 3 NAH OAI HAE CONECT CAF 3 NAH CAL HAF CONECT CAG 3 CAJ CAK HAG CONECT NAH 2 CAE CAF CONECT OAI 2 CAE CAL CONECT CAJ 3 NAA CAC CAG CONECT CAK 3 CAD CAG CAL CONECT CAL 3 CAF OAI CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 5AO 20 HETNAM 5AO 3-(1,3-oxazol-5-yl)aniline FORMUL 5AO C9 H8 N2 O1 RESIDUE 5AP 45 CONECT CL2 1 C17 CONECT C17 3 CL2 C16 C11 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 CL1 C13 CONECT CL1 1 C14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C17 C12 C10 CONECT C10 3 C11 C19 N9 CONECT C19 3 C10 C20 C22 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C19 N23 N1 CONECT N23 3 C22 H231 H232 CONECT N9 2 C10 C2 CONECT C2 3 N9 N1 C3 CONECT N1 2 C22 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O25 C6 CONECT O25 2 C5 C28 CONECT C28 4 O25 H281 H282 H283 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O26 CONECT C8 3 C3 C7 H8 CONECT O26 2 C7 C29 CONECT C29 4 O26 H291 H292 H293 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H4 1 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 5AP 45 HETNAM 5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXY HETNAM 2 5AP PHENYL)PYRIMIDIN-4-AMINE FORMUL 5AP C19 H18 Cl2 N4 O2 RESIDUE 5AS 43 CONECT S 4 N1S O2S O3S O5' CONECT N1S 3 S C10 H1S CONECT O2S 1 S CONECT O3S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N1S C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H1S 1 N1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5AS 43 HETNAM 5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE FORMUL 5AS C12 H18 N6 O6 S1 RESIDUE 5AT 32 CONECT N5' 3 C5' HN51 HN52 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 N5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN51 1 N5' CONECT HN52 1 N5' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 5AT 32 HETNAM 5AT 5'-AMINO-5'-DEOXYTHYMIDINE FORMUL 5AT C10 H15 N3 O4 RESIDUE 5AW 77 CONECT O25 1 C24 CONECT C24 3 O25 O26 N23 CONECT O26 2 C24 C27 CONECT C27 4 O26 C28 H1 H2 CONECT C28 3 C27 S32 C29 CONECT S32 2 C28 C31 CONECT C31 3 S32 N30 H3 CONECT N30 2 C31 C29 CONECT C29 3 C28 N30 H4 CONECT N23 3 C24 C21 H5 CONECT C21 4 N23 C22 C20 H6 CONECT C22 4 C21 H7 H8 H9 CONECT C20 4 C21 C19 H10 H11 CONECT C19 4 C20 C17 H12 H13 CONECT C17 4 C19 C18 N16 H14 CONECT C18 4 C17 H15 H16 H17 CONECT N16 3 C17 C14 H18 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C33 N12 H19 CONECT C33 4 C13 C35 C34 H20 CONECT C35 4 C33 H21 H22 H23 CONECT C34 4 C33 H24 H25 H26 CONECT N12 3 C13 C10 H27 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H28 H29 H30 CONECT C07 4 N08 C06 H31 H32 CONECT C06 3 C07 N05 C36 CONECT N05 2 C06 C04 CONECT C36 3 C06 S37 H33 CONECT S37 2 C36 C04 CONECT C04 3 N05 S37 C02 CONECT C02 4 C04 C03 C01 H34 CONECT C03 4 C02 H35 H36 H37 CONECT C01 4 C02 H38 H39 H40 CONECT H1 1 C27 CONECT H2 1 C27 CONECT H3 1 C31 CONECT H4 1 C29 CONECT H5 1 N23 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 N16 CONECT H19 1 C13 CONECT H20 1 C33 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 C35 CONECT H24 1 C34 CONECT H25 1 C34 CONECT H26 1 C34 CONECT H27 1 N12 CONECT H28 1 C09 CONECT H29 1 C09 CONECT H30 1 C09 CONECT H31 1 C07 CONECT H32 1 C07 CONECT H33 1 C36 CONECT H34 1 C02 CONECT H35 1 C03 CONECT H36 1 C03 CONECT H37 1 C03 CONECT H38 1 C01 CONECT H39 1 C01 CONECT H40 1 C01 END HET 5AW 77 HETNAM 5AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 5AW arbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbo HETNAM 3 5AW nyl]amino}hexan-2-yl]-D-valinamide FORMUL 5AW C25 H40 N6 O4 S2 RESIDUE 5AX 29 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C4 C2 O3 H3 CONECT N2 3 C7 C2 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 5AX 29 HETNAM 5AX 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL FORMUL 5AX C8 H15 N1 O5 RESIDUE 5AZ 12 CONECT C1 3 N2 N6 O8 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C1 C5 CONECT N7 3 C3 H1N7 H2N7 CONECT O8 1 C1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H1N7 1 N7 CONECT H2N7 1 N7 END HET 5AZ 12 HETSYN 5AZ 5-Azacytosine HETNAM 5AZ 6-amino-1,3,5-triazin-2(1H)-one FORMUL 5AZ C3 H4 N4 O1 RESIDUE 5B1 17 CONECT C7 3 C6 C1 C2 CONECT C6 3 C7 C5 H6 CONECT C1 3 C7 N1 N2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 BR1 CONECT C4 3 C5 C3 H4 CONECT BR1 1 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 N3 CONECT N3 3 C2 N2 HN3 CONECT N2 2 C1 N3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 END HET 5B1 17 HETNAM 5B1 5-bromo-1H-indazol-3-amine FORMUL 5B1 C7 H6 Br1 N3 RESIDUE 5B2 27 CONECT C7 3 C6 C1 C2 CONECT C6 3 C7 C5 H6 CONECT C1 3 C7 N1 N2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 N3 CONECT N3 3 C2 N2 HN3 CONECT N2 2 C1 N3 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 5B2 27 HETNAM 5B2 5-phenyl-1H-indazol-3-amine FORMUL 5B2 C13 H11 N3 RESIDUE 5B3 44 CONECT O1 1 S1 CONECT C7 3 C6 C8 H7 CONECT O2 1 S1 CONECT C6 3 C7 C5 H6 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 S1 HN1 CONECT C5 3 C6 S1 C10 CONECT C4 4 C2 H4 H4A H4B CONECT C3 4 C2 H3 H3A H3B CONECT C2 4 C1 N1 C4 C3 CONECT S1 4 O1 O2 N1 C5 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 C17 C12 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C15 C14 CONECT C15 3 C16 N4 N3 CONECT N4 3 C15 HN4 HN4A CONECT N3 2 C15 N2 CONECT N2 3 N3 C14 HN2 CONECT C14 3 C16 N2 C13 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 END HET 5B3 44 HETNAM 5B3 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonam HETNAM 2 5B3 ide FORMUL 5B3 C17 H20 N4 O2 S1 RESIDUE 5BC 74 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C37 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C16 C17 C37 CONECT C14 3 C15 C18 O36 CONECT C15 3 C14 C16 C39 CONECT C16 3 C13 C15 H16 CONECT C17 3 C13 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 C23 C24 O32 CONECT C20 3 C21 C24 C27 CONECT C21 3 C20 C22 N26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT C24 3 C19 C20 H24 CONECT C25 3 N26 C27 H25 CONECT N26 3 C21 C25 C31 CONECT C27 3 C20 C25 H27 CONECT C28 3 O29 O30 C31 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT C31 4 N26 C28 H31 H31A CONECT O32 2 C19 C33 CONECT C33 4 O32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 O36 H35 H35A CONECT O36 2 C14 C35 CONECT C37 3 C7 C13 O38 CONECT O38 1 C37 CONECT C39 4 C15 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET 5BC 74 HETNAM 5BC (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propox HETNAM 2 5BC y}-1H-indol-1-yl)acetic acid FORMUL 5BC C35 H33 N1 O5 RESIDUE 5BD 54 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 C4 CONECT C5 3 C6 C16 H5 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 O1 N1 C17 CONECT C11 3 C1 C12 C14 CONECT C12 3 C11 C13 C4 CONECT C13 3 C12 O2 C16 CONECT C14 3 C11 O3 C15 CONECT O1 1 C9 CONECT N1 3 C3 C9 H81 CONECT C4 3 C3 C12 H4 CONECT O2 1 C13 CONECT O3 1 C14 CONECT C15 3 C8 C14 C16 CONECT C16 3 C5 C13 C15 CONECT N2 3 C6 C10 HN2 CONECT C10 3 N2 O4 C18 CONECT O4 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT C17 4 C9 H9 N3 H10 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT C18 4 C10 H11 H12 N4 CONECT H81 1 N1 CONECT H9 1 C17 CONECT N3 3 C17 C19 C20 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT N4 3 C18 C21 C22 CONECT C19 4 N3 H16 H17 H18 CONECT C20 4 N3 H13 H14 H15 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT C21 4 N4 H19 H20 H21 CONECT C22 4 N4 H22 H23 H24 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C22 END HET 5BD 54 HETNAM 5BD N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2- HETNAM 2 5BD (dimethylamino)acetamide] FORMUL 5BD C22 H24 N4 O4 RESIDUE 5BE 56 CONECT C1 4 C13 N14 H1 H1A CONECT C2 3 C3 N17 N18 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N6 C8 CONECT N6 2 C5 N7 CONECT N7 3 C3 N6 HN7 CONECT C8 4 C5 H8 H8A H8B CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C1 C12 H13 H13A CONECT N14 3 C1 C15 C28 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C12 C15 H16 H16A CONECT N17 2 C2 C20 CONECT N18 3 C2 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 N17 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C22 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 N14 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 5BE 56 HETNAM 5BE 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-( HETNAM 2 5BE 1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide FORMUL 5BE C21 H28 N6 O1 RESIDUE 5BM 42 CONECT C01 3 C02 C04 C21 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT C04 3 C01 N05 S06 CONECT N05 3 C04 HN05 HN0A CONECT S06 2 C04 C07 CONECT C07 3 S06 C08 C12 CONECT C08 3 C07 C09 N13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT N13 3 C08 HN13 HN1A CONECT C21 3 C01 C22 C24 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT C24 3 C21 N25 S26 CONECT N25 3 C24 HN25 HN2A CONECT S26 2 C24 C27 CONECT C27 3 S26 C28 C32 CONECT C28 3 C27 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N33 3 C28 HN33 HN3A CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET 5BM 42 HETNAM 5BM (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}buta HETNAM 2 5BM nedinitrile FORMUL 5BM C18 H16 N6 S2 RESIDUE 5BN 38 CONECT N22 3 C21 H221 H222 CONECT C21 4 N22 C20 H211 H212 CONECT C20 4 C21 N19 H201 H202 CONECT N19 3 C20 C7 H19 CONECT C7 3 N19 C8 C4 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C15 N18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C14 C17 H18 CONECT C10 3 C9 C11 C5 CONECT C11 3 C10 O13 N12 CONECT O13 1 C11 CONECT N12 3 C11 C6 H12 CONECT C6 3 N12 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 F C4 CONECT F 1 C3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C10 C6 C4 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 N19 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H12 1 N12 CONECT H1 1 C1 CONECT H2 1 C2 END HET 5BN 38 HETNAM 5BN 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZ HETNAM 2 5BN O[CD]INDOL-2(1H)-ONE FORMUL 5BN C17 H15 F1 N4 O1 RESIDUE 5BO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT BRAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3BRAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5BO 57 HETNAM 5BO 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl] HETNAM 2 5BO -2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5BO C20 H27 Br1 N4 O4 S1 RESIDUE 5BP 31 CONECT N1 2 C2 N9 CONECT C4 3 C5 C3 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 H7 CONECT C10 3 C15 C3 N11 CONECT C15 3 C10 C14 H15 CONECT C17 4 N16 C18 C19 H17 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C10 C2 CONECT N8 2 C7 N9 CONECT N9 3 N1 C4 N8 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N16 CONECT N13 2 C12 C14 CONECT C14 3 C15 N13 H14 CONECT N16 3 C17 C12 HN16 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C17 C18 H19 H19A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET 5BP 31 HETNAM 5BP N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin- HETNAM 2 5BP 2-amine FORMUL 5BP C13 H12 N6 RESIDUE 5BR 17 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 5BR 17 HETNAM 5BR 1-BROMOPENTANE FORMUL 5BR C5 H11 Br1 RESIDUE 5BT 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 5BT 29 HETSYN 5BT 5-bromo-2'-doxy-D-cytidine HETNAM 5BT 5-bromo-2'-deoxycytidine FORMUL 5BT C9 H12 Br1 N3 O4 RESIDUE 5BU 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 END HET 5BU 34 HETNAM 5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE FORMUL 5BU C9 H12 Br1 N2 O9 P1 RESIDUE 5C1 23 CONECT CAA 3 CAE NAI OAN CONECT OAB 2 NAL HOAB CONECT CAC 3 CAD NAI HAC CONECT CAD 3 CAC CAF OAN CONECT CAE 3 CAA NAL OAO CONECT CAF 3 CAD CAG CAK CONECT CAG 3 CAF CAH CL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT NAI 2 CAA CAC CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAF CAJ HAK CONECT NAL 3 OAB CAE HNAL CONECT OAN 2 CAA CAD CONECT OAO 1 CAE CONECT CL 1 CAG CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAL 1 NAL END HET 5C1 23 HETNAM 5C1 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide FORMUL 5C1 C10 H7 Cl1 N2 O3 RESIDUE 5CA 48 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT C 3 CA O N3S CONECT O 1 C CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT H3S 1 N3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET 5CA 48 HETNAM 5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE FORMUL 5CA C13 H19 N7 O7 S2 RESIDUE 5CB 55 CONECT O1 2 C20 H1 CONECT CL2 1 C6 CONECT CL3 1 C17 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 CL2 C4 C8 CONECT C7 3 C5 C9 S10 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 C12 CONECT S10 2 C7 C11 CONECT C11 3 S10 C12 H11 CONECT C12 3 C9 C11 C13 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 O32 CONECT C16 4 C15 N18 H161 H162 CONECT C17 4 CL3 N18 C19 H117 CONECT N18 3 C16 C17 C20 CONECT C19 4 C17 N21 H19 H191 CONECT C20 4 O1 N18 C22 H220 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C27 H251 H252 CONECT C26 3 C27 C28 H26 CONECT C27 3 C25 C26 N29 CONECT C28 3 C26 C30 H28 CONECT N29 2 C27 C31 CONECT C30 3 C28 C31 H30 CONECT C31 3 N29 C30 H31 CONECT O32 1 C15 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H117 1 C17 CONECT H19 1 C19 CONECT H191 1 C19 CONECT H220 1 C20 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET 5CB 55 HETNAM 5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OX HETNAM 2 5CB O-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAM HETNAM 3 5CB IDE FORMUL 5CB C22 H23 Cl2 N5 O2 S1 RESIDUE 5CD 31 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT O2' 2 C2' H2' CONECT C2' 4 O2' C3' C1' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' CL H5'1 H5'2 CONECT CL 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 O2' CONECT HA 1 C2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' END HET 5CD 31 HETNAM 5CD 5'-CHLORO-5'-DEOXYADENOSINE FORMUL 5CD C10 H12 Cl1 N5 O3 RESIDUE 5CF 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P xxCONECT HOP3 1 OP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 END HET 5CF 35 HETNAM 5CF 5-fluorocytidine 5'-(dihydrogen phosphate) FORMUL 5CF C9 H13 F1 N3 O8 P1 RESIDUE 5CG 32 CONECT CL5' 1 C5' CONECT C5' 4CL5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 5CG 32 HETNAM 5CG 5'-CHLORO-5'-DEOXY-GUANOSINE FORMUL 5CG C10 H12 Cl1 N5 O4 RESIDUE 5CH 39 CONECT N9 2 C10 C8 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O24 1 S21 CONECT S21 4 O24 O23 C22 C1 CONECT O23 1 S21 CONECT C22 4 S21 H22 H22A H22B CONECT C1 3 C2 C6 S21 CONECT C3 3 C2 C4 H3 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 CL20 C10 CONECT CL20 1 C11 CONECT C10 3 N9 C11 H10 CONECT C8 3 N9 C7 C13 CONECT C13 3 C8 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C19 N15 CONECT C19 4 C16 H19 H19A H19B CONECT N15 2 C16 C14 CONECT C14 3 C13 N15 H14 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H14 1 C14 END HET 5CH 39 HETNAM 5CH 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bi HETNAM 2 5CH pyridine FORMUL 5CH C18 H15 Cl1 N2 O2 S1 RESIDUE 5CI 51 CONECT O41 2 C51 H1 CONECT C51 3 O41 O31 C41 CONECT O31 1 C51 CONECT C41 4 C51 C31 H2 H3 CONECT C31 4 C41 C21 O71 C61 CONECT C21 4 C31 C11 H4 H5 CONECT C11 3 C21 O21 O11 CONECT O21 1 C11 CONECT O11 2 C11 H6 CONECT O71 2 C31 H7 CONECT C61 3 C31 O51 N5' CONECT O51 1 C61 CONECT N5' 3 C61 C5' H8 CONECT C5' 4 N5' C4' H9 H10 CONECT C4' 4 C5' O4' C3' H11 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C3' O2' C1' H14 CONECT O2' 2 C2' H15 CONECT C1' 4 O4' C2' N9 H16 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H17 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H18 H19 CONECT H1 1 O41 CONECT H2 1 C41 CONECT H3 1 C41 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 O11 CONECT H7 1 O71 CONECT H8 1 N5' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 C4' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C1' CONECT H17 1 C2 CONECT H18 1 N6 CONECT H19 1 N6 END HET 5CI 51 HETNAM 5CI 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropa HETNAM 2 5CI noyl]amino}-5'-deoxyadenosine FORMUL 5CI C16 H19 Br1 N6 O9 RESIDUE 5CL 12 CONECT C1 3 C2 C6 CL5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL4 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 CL3 CONECT CL1 1 C4 CONECT CL2 1 C5 CONECT CL3 1 C6 CONECT CL4 1 C3 CONECT CL5 1 C1 CONECT H2 1 C2 END HET 5CL 12 HETNAM 5CL 1,2,3,4,5-PENTACHLOROBENZENE FORMUL 5CL C6 H1 Cl5 RESIDUE 5CM 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 5CM 37 HETNAM 5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5CM C10 H16 N3 O7 P1 RESIDUE 5CN 46 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C8 C11 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT C9 4 C10 N1 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C4 O1 H131 H132 CONECT C14 3 C15 N2 O2 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 H16 CONECT C19 2 C18 N3 CONECT C4 3 C3 C13 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N2 CONECT N1 3 C1 C8 C9 CONECT O1 2 C13 HO1 CONECT N2 3 C14 C6 HN2 CONECT O2 1 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 O3 CONECT O3 2 C15 C18 CONECT N3 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H17 1 C17 END HET 5CN 46 HETNAM 5CN 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-M HETNAM 2 5CN ETHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE FORMUL 5CN C19 H21 N3 O3 RESIDUE 5CO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT CLAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3CLAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5CO 57 HETNAM 5CO 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl HETNAM 2 5CO ]-2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5CO C20 H27 Cl1 N4 O4 S1 RESIDUE 5CP 47 CONECT C4 3 C5 N3 N1G CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 N1X CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C1U 4 C1W C1T H1U H1UA CONECT C1W 4 C1U C1T H1W H1WA CONECT C1T 4 C1U C1W C1R H1T CONECT C1R 3 C1T C1S N1Q CONECT C1S 3 C1R C1H H1S CONECT N1Q 3 C1R N1P HN1Q CONECT N1P 2 N1Q C1H CONECT C1H 3 C1S N1P N1G CONECT N1G 3 C4 C1H HN1G CONECT N1X 3 C6 C1Y HN1X CONECT C1Y 4 N1X H1Y H1YA H1YB CONECT C2 3 N1 N3 N1I CONECT N1I 3 C2 C1J HN1I CONECT C1J 3 N1I C1O C1K CONECT C1O 3 C1J C1N H1O CONECT C1N 3 C1O C1M H1N CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1M 3 C1N C1L C1V CONECT C1V 4 C1M C1Z H1V H1VA CONECT C1Z 2 C1V N1A CONECT N1A 1 C1Z CONECT H5 1 C5 CONECT H1U 1 C1U CONECT H1UA 1 C1U CONECT H1W 1 C1W CONECT H1WA 1 C1W CONECT H1T 1 C1T CONECT H1S 1 C1S CONECT HN1Q 1 N1Q CONECT HN1G 1 N1G CONECT HN1X 1 N1X CONECT H1Y 1 C1Y CONECT H1YA 1 C1Y CONECT H1YB 1 C1Y CONECT HN1I 1 N1I CONECT H1O 1 C1O CONECT H1N 1 C1N CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1V 1 C1V CONECT H1VA 1 C1V END HET 5CP 47 HETNAM 5CP [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methyl HETNAM 2 5CP amino)pyrimidin-2-yl}amino)phenyl]acetonitrile FORMUL 5CP C19 H20 N8 RESIDUE 5CS 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HN1 HN2A CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 4 CI OF CE HF CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 4 CF CD HE3 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HN1 1 NI CONECT HN2A 1 NI CONECT HJ1 1 OJ1 CONECT HF 1 CF CONECT HX 1 NX CONECT HD 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HXT 1 OXT END HET 5CS 32 HETNAM 5CS 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID FORMUL 5CS C8 H15 N3 O5 S1 RESIDUE 5CU 15 CONECT O53 1 C51 CONECT C51 3 O53 O52 C5 CONECT O52 2 C51 H1 CONECT C5 3 C51 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 C5 N1 H4 CONECT H1 1 O52 CONECT H3 1 N3 CONECT H4 1 C6 CONECT H2 1 N1 END HET 5CU 15 HETNAM 5CU 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic aci HETNAM 2 5CU d FORMUL 5CU C5 H4 N2 O4 RESIDUE 5CY 74 CONECT N1 3 C10 C11 C14 CONECT C1 4 C2 H1 H2 H3 CONECT O1 2 C13 H4 CONECT C10 3 N1 C20 C9 CONECT C11 4 N1 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 O1 C12 H9 H10 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C14 C18 C20 CONECT O2 2 C25 H15 CONECT C2 4 C1 C3 C31 C4 CONECT N2 3 C23 C26 C4 CONECT C20 4 C10 C19 C21 C22 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C20 H19 H20 H21 CONECT C23 4 N2 C24 H22 H23 CONECT C24 4 C23 C25 H24 H25 CONECT C25 4 O2 C24 H26 H27 CONECT C26 3 N2 C27 C31 CONECT C27 3 C26 C28 H28 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C3 4 C2 H31 H32 H33 CONECT C30 3 C29 C31 H34 CONECT C31 3 C2 C26 C30 CONECT C4 3 C2 N2 C5 CONECT C5 3 C4 C6 H36 CONECT C6 3 C5 C7 H37 CONECT C7 3 C6 C8 H38 CONECT C8 3 C7 C9 H39 CONECT C9 3 C10 C8 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 O1 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 O2 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H34 1 C30 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 C8 CONECT H40 1 C9 END HET 5CY 74 HETSYN 5CY N,N'-(dipropyl)-tetramethylindodicarbocyanine HETNAM 5CY 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl HETNAM 2 5CY )-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3 HETNAM 3 5CY -dien-1-yl}-3,3-dimethyl-3H-indolium FORMUL 5CY C31 H39 N2 O2 1+ RESIDUE 5DE 36 CONECT O19 1 C15 CONECT C15 3 O19 O16 C7 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C7 3 C15 C8 C5 CONECT C8 3 C7 N10 C9 CONECT N10 2 C8 N4 CONECT C9 4 C8 H91 H92 H93 CONECT C5 3 C7 C6 N4 CONECT C6 4 C5 H61 H62 H63 CONECT N4 3 N10 C5 C3 CONECT C3 3 N4 C2 C11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C13 H1 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 N14 CONECT N14 3 C13 H141 H142 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 END HET 5DE 36 HETNAM 5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC HETNAM 2 5DE ACID ETHYL ESTER FORMUL 5DE C14 H17 N3 O2 RESIDUE 5DI 21 CONECT C1 4 C2 O5 H11C H12C CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3C CONECT O3 2 C3 H3O CONECT C4 4 C3 O4 C5 H4C CONECT O4 2 C4 H4O CONECT C5 4 C4 O5 C6 F1 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6O CONECT F1 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H3C 1 C3 CONECT H3O 1 O3 CONECT H4C 1 C4 CONECT H4O 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6O 1 O6 END HET 5DI 21 HETNAM 5DI 2-OXO-1,2,DIDEOXY-5F-D-IDOPYRANOSE FORMUL 5DI C6 H9 F1 O5 RESIDUE 5DM 41 CONECT O 1 C1 CONECT C1 3 O CA1 OXT CONECT N1 3 CA1 C HN1 CONECT SD 2 CE CG1 CONECT CE 4 SD HE HEA HEB CONECT CA1 4 C1 N1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 SD CB1 HG1 HG1A CONECT C 4 N1 CA H HA CONECT N 3 CA HN HNA CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN1 1 N1 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 5DM 41 HETNAM 5DM N-[(2S)-2-amino-3-phenylpropyl]-D-methionine FORMUL 5DM C14 H22 N2 O2 S1 RESIDUE 5DP 91 CONECT C1 4 C2 C30 O3 H1 CONECT C2 4 C1 O4 C28 H2 CONECT C3 4 C4 C7 O8 H3 CONECT O1 2 C29 C30 CONECT O2 2 C31 HO2 CONECT O14 1 C15 CONECT C15 3 O14 C16 N1 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N2 H19 H19A CONECT N2 3 C19 C23 C20 CONECT C23 3 N2 O15 C22 CONECT O15 1 C23 CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 3 N2 C21 O16 CONECT O16 1 C20 CONECT N1 3 C15 C14 HN1 CONECT C14 4 N1 C13 H14 H14A CONECT C13 4 C14 O13 H13 H13A CONECT O13 2 C13 C12 CONECT C12 4 O13 C11 H12 H12A CONECT C11 4 C12 O12 H11 H11A CONECT O12 2 C11 C10 CONECT C10 4 O12 C9 H10 H10A CONECT C9 4 C10 O11 H9 H9A CONECT O11 2 C9 C6 CONECT C6 4 O11 C5 O6 H6 CONECT C5 4 C6 O10 C4 H5 CONECT O10 2 C5 HO10 CONECT C4 4 C3 C5 O9 H4 CONECT O9 2 C4 HO9 CONECT C7 4 C3 C8 O6 H7 CONECT C8 4 C7 O7 H8 H8A CONECT O7 2 C8 HO7 CONECT O6 2 C6 C7 CONECT O8 2 C3 C29 CONECT C29 4 O1 O8 C28 H29 CONECT C30 4 C1 O1 C31 H30 CONECT C31 4 O2 C30 H31 H31A CONECT O3 2 C1 HO3 CONECT O4 2 C2 HO4 CONECT C28 4 C2 C29 O5 H28 CONECT O5 2 C28 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO7 1 O7 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H28 1 C28 CONECT HO5 1 O5 END HET 5DP 91 HETNAM 5DP 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-i HETNAM 2 5DP dopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)et HETNAM 3 5DP hyl]pentanamide FORMUL 5DP C27 H46 N2 O16 RESIDUE 5DR 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAO CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAP CONECT CAF 2 C5 CAE CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAI CAV HAK CONECT CAL 3 CAM CAW HAL CONECT CAM 3 CAL CAZ HAM CONECT CAN 3 CAW CAX HAN CONECT CAO 4 C4 CAA HAO HAOA CONECT CAP 4 CAE CAX HAP HAPA CONECT OAS 2 CAB CAZ CONECT CAV 3 CAJ CAK CAW CONECT CAW 3 CAL CAN CAV CONECT CAX 3 CAN CAP CAZ CONECT CAZ 3 CAM OAS CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 5DR 49 HETNAM 5DR 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr HETNAM 2 5DR imidine-2,4-diamine FORMUL 5DR C22 H22 N4 O1 RESIDUE 5DS 25 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 3 N1 S1 N2 CONECT S1 2 C3 C4 CONECT N2 2 C3 N3 CONECT N3 2 N2 C4 CONECT C4 3 S1 N3 C5 CONECT C5 4 C4 N4 S2 H5 CONECT N4 3 C5 HN41 HN42 CONECT S2 4 C5 O2 O3 N5 CONECT O2 1 S2 CONECT O3 1 S2 CONECT N5 3 S2 HN51 HN52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 5DS 25 HETNAM 5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL] HETNAM 2 5DS METHANESULFONAMIDE FORMUL 5DS C5 H11 N5 O2 S2 RESIDUE 5EA 50 CONECT I1 1 C23 CONECT C23 3 I1 C21 C19 CONECT C21 3 C23 C16 H21 CONECT C16 3 C21 C10 H16 CONECT C19 3 C23 C15 H19 CONECT C15 3 C19 F20 C10 CONECT F20 1 C15 CONECT C10 3 C16 C15 N5 CONECT N5 3 C10 C2 HN5 CONECT C2 3 N5 C6 C1 CONECT C6 3 C2 F1 C11 CONECT F1 1 C6 CONECT C11 3 C6 F17 C9 CONECT F17 1 C11 CONECT C9 3 C11 C4 H9 CONECT C4 3 C9 C1 H4 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 O7 N8 CONECT O7 2 C3 C13 CONECT C13 3 O7 N14 N18 CONECT N14 2 C13 N8 CONECT N8 2 C3 N14 CONECT N18 3 C13 C22 H18 CONECT C22 4 N18 C24 H221 H222 CONECT C24 4 C22 N26 H241 H242 CONECT N26 3 C24 C27 C28 CONECT C27 4 N26 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N26 C30 H281 H282 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H18 1 N18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 END HET 5EA 50 HETNAM 5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL} HETNAM 2 5EA -N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE FORMUL 5EA C20 H19 F3 I1 N5 O2 RESIDUE 5EE 35 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 S3 C30 CONECT S3 2 C24 C27 CONECT C27 3 S3 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11 H12 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C8 C3 CL2 CONECT C8 3 C5 C6 CL1 CONECT CL1 1 C8 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT C3 3 C2 C6 H3 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT CL2 1 C6 CONECT H22 1 N22 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H3 1 C3 END HET 5EE 35 HETNAM 5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMI HETNAM 2 5EE NO)-4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5EE C14 H10 Cl2 N2 O3 S4 RESIDUE 5EH 42 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C04 CONECT C03 4 N02 H03 H03A H03B CONECT C04 4 N02 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C21 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 C14 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C07 C16 C20 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 5EH 42 HETNAM 5EH (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl HETNAM 2 5EH propan-1-amine FORMUL 5EH C19 H21 N1 O1 RESIDUE 5EL 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 C13 O1 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 C11 C15 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N1 C14 H151 H152 CONECT O1 2 C9 HA CONECT O2 2 C3 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O3 N2 CONECT O3 1 C22 CONECT N2 3 C22 C23 HB CONECT C23 4 N2 C24 H231 H232 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N3 H26 CONECT N3 2 C26 C27 CONECT C27 3 N3 C28 H27 CONECT C28 3 C24 C27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HA 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HB 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 END HET 5EL 61 HETNAM 5EL 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYN HETNAM 2 5EL YL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE FORMUL 5EL C28 H27 N3 O3 RESIDUE 5EO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBA HAC HACA HACB CONECT OAD 1 CAZ CONECT OAE 1 SBC CONECT OAF 1 SBC CONECT CAG 3 CAH CAV HAG CONECT CAH 3 CAG CAW HAH CONECT CAI 3 CAV CAX HAI CONECT CAJ 3 CAU CAZ HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAU HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBA HAN HANA CONECT CAO 4 CAQ NBA HAO HAOA CONECT CAP 4 CAN NBB HAP HAPA CONECT CAQ 4 CAO NBB HAQ HAQA CONECT NAR 2 CAU CAY CONECT NAS 3 CAY CAZ HNAS CONECT OAT 2 CAM CAW CONECT CAU 3 CAJ CAL NAR CONECT CAV 3 CAG CAI SBC CONECT CAW 3 CAH OAT CAX CONECT CAX 3 CAI CAW CAY CONECT CAY 3 NAR NAS CAX CONECT CAZ 3 OAD CAJ NAS CONECT NBA 3 CAC CAN CAO CONECT NBB 3 CAP CAQ SBC CONECT SBC 4 OAE OAF CAV NBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5EO 57 HETNAM 5EO 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propo HETNAM 2 5EO xyphenyl}pyrimidin-4(3H)-one FORMUL 5EO C20 H28 N4 O4 S1 RESIDUE 5EY 49 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 HA CONECT C4 3 C3 C5 H4 CONECT C12 3 C13 C11 H12 CONECT C1 3 C2 C6 H1 CONECT C13 3 C12 C14 H13 CONECT C5 3 C4 C6 C9 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 C15 C17 CONECT C6 3 C1 C5 C7 CONECT C14 3 C13 C15 O23 CONECT C15 3 C16 C14 O20 CONECT C9 3 C5 C10 C8 CONECT C10 3 C11 C9 H10 CONECT C17 3 C16 O19 O18 CONECT C26 3 C25 O28 O27 CONECT C7 4 C6 C8 H71C H72C CONECT C22 4 C21 O23 H22A H22B CONECT C8 4 C9 C7 O29 H8 CONECT C21 4 C22 C24 O20 H21 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C21 C25 H241 H242 CONECT O19 2 C17 H19 CONECT O28 2 C26 H28 CONECT O18 1 C17 CONECT O27 1 C26 CONECT O23 2 C14 C22 CONECT O20 2 C15 C21 CONECT O29 2 C8 H29 CONECT H3 1 C3 CONECT HA 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H19 1 O19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H21 1 C21 CONECT H29 1 O29 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22A 1 C22 CONECT H12 1 C12 CONECT H22B 1 C22 END HET 5EY 49 HETNAM 5EY (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl- HETNAM 2 5EY 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz HETNAM 3 5EY odioxine-5-carboxylic acid FORMUL 5EY C22 H20 O7 RESIDUE 5EZ 34 CONECT N1 3 C2 C3 H1 CONECT C2 4 N1 C4 H21C H22C CONECT C3 4 N1 C5 H31C H32C CONECT C4 4 C2 C5 C6 H4 CONECT C5 4 C3 C4 H51C H52C CONECT C6 4 C4 O7 H61C H62C CONECT O7 2 C6 C11 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C11 CL2 CONECT C11 3 O7 C9 C13 CONECT C13 3 C11 C15 H131 CONECT C14 3 C8 C15 C19 CONECT C15 3 C13 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 C14 N18 O21 CONECT O21 1 C19 CONECT CL2 1 C9 CONECT H1 1 N1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 END HET 5EZ 34 HETNAM 5EZ 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H HETNAM 2 5EZ )-one FORMUL 5EZ C14 H15 Cl1 N2 O2 RESIDUE 5F1 30 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HA CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' F19 H5'1 H5'2 CONECT F19 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 5F1 30 HETNAM 5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE FORMUL 5F1 C10 H12 F1 N5 O2 RESIDUE 5FA 57 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N9 O4' C2' H1' CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD H2D CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O3E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE H3E CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H1G 1 O1G xxCONECT H2D 1 O2D xxCONECT H2E 1 O2E xxCONECT H3E 1 O3E END HET 5FA 57 HETNAM 5FA ADENOSINE-5'-PENTAPHOSPHATE FORMUL 5FA C10 H18 N5 O19 P5 RESIDUE 5FB 42 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 C24 CONECT C22 2 C21 N23 CONECT C24 3 C21 C25 H24 CONECT C26 4 C25 F27 F28 F29 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C16 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C14 CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 S08 C12 H07 CONECT S08 2 C07 C09 CONECT C09 3 S08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 HN11 CONECT C12 3 C07 N11 O13 CONECT O13 1 C12 CONECT C14 3 C15 C05 H14 CONECT C16 3 C15 C03 O17 CONECT O17 2 C16 C18 CONECT C18 3 O17 C19 C25 CONECT C19 3 C20 C18 H19 CONECT N23 1 C22 CONECT C25 3 C24 C26 C18 CONECT F27 1 C26 CONECT F28 1 C26 CONECT F29 1 C26 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H19 1 C19 END HET 5FB 42 HETNAM 5FB 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-me HETNAM 2 5FB thoxyphenoxy)-3-(trifluoromethyl)benzonitrile FORMUL 5FB C19 H13 F3 N2 O4 S1 RESIDUE 5FC 36 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 C5A CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5A 3 C5 O5A H5A CONECT O5A 1 C5A CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5A 1 C5A xxCONECT HOP3 1 OP3 END HET 5FC 36 HETSYN 5FC 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE HETNAM 5FC 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5FC C10 H14 N3 O8 P1 RESIDUE 5FD 33 CONECT O2' 2 C2' HO2 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3'' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' F19 H5'1 H5'2 CONECT F19 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 4 N7 C4 C6 H55 CONECT C4 4 N9 C5 N3 H44 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N6 CONECT N6 2 C6 HN2 CONECT HO2 1 O2' CONECT H2' 1 C2' CONECT H3'' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT H55 1 C5 CONECT H44 1 C4 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N6 END HET 5FD 33 HETNAM 5FD 5'-FLUORO-5'-DEOXYADENOSINE FORMUL 5FD C10 H14 F1 N5 O3 RESIDUE 5FE 96 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT C21 3 C22 O21 N20 CONECT O21 1 C21 CONECT N20 3 C21 C19 H20 CONECT C19 4 N20 C18 C36 H19 CONECT C18 3 C19 O18 N17 CONECT O18 1 C18 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 C33 H16 CONECT C15 3 C16 O15 N14 CONECT O15 1 C15 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT N14 3 C15 C12 H14 CONECT C9 3 C10 O9 N8 CONECT F1 1 C13 CONECT C10 4 C9 C11 H101 H102 CONECT F2 1 C13 CONECT O9 1 C9 CONECT C11 4 C10 O11 C12 H11 CONECT F3 1 C13 CONECT O11 2 C11 H1 CONECT C12 4 N14 C11 C13 H12 CONECT C13 4 F1 F2 F3 C12 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C6 C29 H7 CONECT C6 3 C7 O6 N5 CONECT O6 1 C6 CONECT C29 4 C7 H291 H292 H293 CONECT N5 3 C6 C4 HN5 CONECT C1 3 O1 C2 O2 CONECT F4 1 C25 CONECT O1 2 C1 CA CONECT C2 4 C1 C3 H21 H22 CONECT F5 1 C25 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F6 1 C25 CONECT O3 2 C3 HO3 CONECT C4 4 N5 C3 C25 H4 CONECT C25 4 F4 F5 F6 C4 CONECT CA 4 O1 HA1 HA2 HA3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H17 1 N17 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H14 1 N14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN5 1 N5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA END HET 5FE 96 HETNAM 5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO HETNAM 2 5FE XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU HETNAM 3 5FE TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN HETNAM 4 5FE O]-PENTANOIC ACID METHYL ESTER FORMUL 5FE C29 H47 F6 N5 O9 RESIDUE 5FH 24 CONECT N1 3 C1 C3 H1 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 H2 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 4 N1 C2 C4 H3 CONECT C4 4 C3 C5 H41C H42C CONECT C5 3 C4 C7 C10 CONECT C6 3 C9 C10 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C6 C8 H9 CONECT C10 3 C5 C6 H10 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H2 1 N2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 END HET 5FH 24 HETNAM 5FH (5S)-5-benzylimidazolidine-2,4-dione FORMUL 5FH C10 H10 N2 O2 RESIDUE 5FI 49 CONECT C4 3 C5 N3 NBA CONECT C5 3 C4 C6 CAJ CONECT C6 3 C5 N1 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT FAB 1 CBB CONECT CBB 4 FAB FAC FAD CAU CONECT FAC 1 CBB CONECT FAD 1 CBB CONECT CAU 3 CBB CAE CAI CONECT CAE 3 CAU CAF H2 CONECT CAF 3 CAE CAY H3 CONECT CAI 3 CAU CAX H4 CONECT CAX 3 CAI CAY NAR CONECT CAY 3 CAF CAX NAS CONECT NAS 3 CAY CAV H5 CONECT NAR 2 CAX CAV CONECT CAV 3 NAS NAR CAO CONECT CAO 4 CAV NAZ H7 H8 CONECT NAZ 3 CAO CAL CAK CONECT CAL 4 NAZ CAN H10 H11 CONECT CAN 4 CAL NBA H12 H13 CONECT CAK 4 NAZ CAM H14 H15 CONECT CAM 4 CAK NBA H16 H17 CONECT NBA 3 C4 CAN CAM CONECT CAJ 4 C5 CAA H18 H19 CONECT CAA 4 CAJ H20 H21 H22 CONECT C2 3 N1 N3 H23 CONECT H1 1 C6 CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAI CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 C2 CONECT H5 1 NAS END HET 5FI 49 HETNAM 5FI 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-( HETNAM 2 5FI trifluoromethyl)-1H-benzimidazole FORMUL 5FI C19 H21 F3 N6 RESIDUE 5FN 27 CONECT F1 1 C5 CONECT C5 4 F1 C6 C4 O23 CONECT C6 4 C5 O24 H61C H62C CONECT O24 2 C6 H24 CONECT C4 4 C5 O22 C3 H4 CONECT O22 2 C4 H22 CONECT C3 4 C4 O21 C2 H3 CONECT O21 2 C3 H21 CONECT O23 2 C5 C1 CONECT C1 4 O23 O1 C2 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C9 N1 CONECT C9 4 C7 H91C H92C H93C CONECT N1 2 C7 C2 CONECT C2 4 C3 C1 N1 H2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H24 1 O24 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H21 1 O21 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET 5FN 27 HETNAM 5FN (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL- HETNAM 2 5FN 5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-D HETNAM 3 5FN IOL FORMUL 5FN C8 H12 F1 N1 O5 RESIDUE 5FO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT FAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3 FAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5FO 57 HETNAM 5FO 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl HETNAM 2 5FO ]-2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5FO C20 H27 F1 N4 O4 S1 RESIDUE 5FP 93 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT C21 3 C22 O21 N20 CONECT O21 1 C21 CONECT N20 3 C21 C19 H20 CONECT C19 4 N20 C18 C36 H19 CONECT C18 3 C19 O18 N17 CONECT O18 1 C18 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 C33 H16 CONECT C15 3 C16 O15 N14 CONECT O15 1 C15 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT N14 3 C15 C12 H14 CONECT C9 3 C10 O9 N8 CONECT F1 1 C13 CONECT C10 4 C9 C11 H101 H102 CONECT F2 1 C13 CONECT O9 1 C9 CONECT C11 4 C10 O11 C12 H11 CONECT F3 1 C13 CONECT O11 2 C11 H1 CONECT C12 4 N14 C11 C13 H12 CONECT C13 4 F1 F2 F3 C12 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C6 C29 H7 CONECT C6 3 C7 O6 N5 CONECT O6 1 C6 CONECT C29 4 C7 H291 H292 H293 CONECT N5 3 C6 C4 HN5 CONECT C1 3 O2 C2 O1 CONECT F4 1 C25 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT F5 1 C25 CONECT O1 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F6 1 C25 CONECT O3 2 C3 HO3 CONECT C4 4 N5 C3 C25 H4 CONECT C25 4 F4 F5 F6 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H17 1 N17 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H14 1 N14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN5 1 N5 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 END HET 5FP 93 HETNAM 5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO HETNAM 2 5FP XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU HETNAM 3 5FP TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN HETNAM 4 5FP O]-PENTANOIC ACID FORMUL 5FP C28 H45 F6 N5 O9 RESIDUE 5FR 75 CONECT C26 4 C17 H126 H226 H326 CONECT C17 3 C26 C12 N16 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 N14 H13 CONECT C11 3 C12 C10 N15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 N8 CONECT CL 1 C61 CONECT C61 3 CL C68 C62 CONECT C68 3 C61 C67 H68 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C69 C66 CONECT C69 4 C63 C70 H169 H269 CONECT C70 4 C69 C71 H170 H270 CONECT C71 3 C70 O73 N72 CONECT O73 1 C71 CONECT N72 3 C71 H172 H272 CONECT C66 3 C63 C67 H66 CONECT C67 3 C68 C66 N15 CONECT N15 3 C11 C67 N16 CONECT N16 2 C17 N15 CONECT N14 2 C13 C9 CONECT N8 3 C9 C57 HN8 CONECT C57 3 N8 C56 C52 CONECT C56 3 C57 C55 H56 CONECT C55 3 C56 C50 H55 CONECT C52 3 C57 O53 C51 CONECT O53 2 C52 C54 CONECT C54 4 O53 H154 H254 H354 CONECT C51 3 C52 C50 H51 CONECT C50 3 C55 C51 C41 CONECT C41 3 C50 O40 N42 CONECT O40 1 C41 CONECT N42 3 C41 C43 HN42 CONECT C43 4 N42 C44 C45 H43 CONECT C44 4 C43 C49 H144 H244 CONECT C49 4 C44 N47 H149 H249 CONECT N47 3 C49 C48 C46 CONECT C48 4 N47 H148 H248 H348 CONECT C46 4 N47 C45 H146 H246 CONECT C45 4 C43 C46 H145 H245 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H326 1 C26 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H68 1 C68 CONECT H62 1 C62 CONECT H169 1 C69 CONECT H269 1 C69 CONECT H170 1 C70 CONECT H270 1 C70 CONECT H172 1 N72 CONECT H272 1 N72 CONECT H66 1 C66 CONECT HN8 1 N8 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H154 1 C54 CONECT H254 1 C54 CONECT H354 1 C54 CONECT H51 1 C51 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H144 1 C44 CONECT H244 1 C44 CONECT H149 1 C49 CONECT H249 1 C49 CONECT H148 1 C48 CONECT H248 1 C48 CONECT H348 1 C48 CONECT H146 1 C46 CONECT H246 1 C46 CONECT H145 1 C45 CONECT H245 1 C45 END HET 5FR 75 HETSYN 5FR 4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1 HETSYN 2 5FR H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-meth HETSYN 3 5FR yl-piperidin-4-yl)-benzamide HETNAM 5FR 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl HETNAM 2 5FR -1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-m HETNAM 3 5FR ethylpiperidin-4-yl)benzamide FORMUL 5FR C30 H34 Cl1 N7 O3 RESIDUE 5FU 34 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO'2 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H6 1 C6 CONECT H3 1 N3 END HET 5FU 34 HETNAM 5FU 5-FLUORO-URIDINE-5'-MONOPHOSPHATE FORMUL 5FU C9 H12 F1 N2 O9 P1 RESIDUE 5FW 32 CONECT CAI 4 CAG HAI1 HAI2 HAI3 CONECT CAG 4 CAI CAJ NAD HAG CONECT CAJ 4 CAG HAJ1 HAJ2 HAJ3 CONECT NAD 3 CAG CAF HAD CONECT CAF 4 NAD CAE HAF1 HAF2 CONECT CAE 4 CAF OAA CAH HAE CONECT OAA 2 CAE HAA CONECT CAH 3 CAE CAK CAL CONECT CAK 3 CAH CAM HAK CONECT CAL 3 CAH CAN HAL CONECT CAN 3 CAL CAO HAN CONECT CAO 3 CAN OAC CAM CONECT OAC 2 CAO HAC CONECT CAM 3 CAK CAO OAB CONECT OAB 2 CAM HAB CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAG 1 CAG CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAD 1 NAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE 1 CAE CONECT HAA 1 OAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAC 1 OAC CONECT HAB 1 OAB END HET 5FW 32 HETNAM 5FW ISOPRENALINE FORMUL 5FW C11 H17 N1 O3 RESIDUE 5FX 19 CONECT C1 4 O1 C2 H11C H12C CONECT O1 2 C1 H1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 F H51C H52C CONECT F 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET 5FX 19 HETNAM 5FX 5-deoxy-5-fluoro-D-xylulose FORMUL 5FX C5 H9 F1 O4 RESIDUE 5GF 24 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1 H1 CONECT F 1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C6 4 O6 C5 H61 H62 CONECT O6 2 C6 HO6 CONECT C5 4 O5 F C4 C6 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 5GF 24 HETNAM 5GF 5-FLUORO-BETA-D-GLUCOPYRANOSE FORMUL 5GF C6 H11 F1 O6 RESIDUE 5GP 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 5GP 38 HETNAM 5GP GUANOSINE-5'-MONOPHOSPHATE FORMUL 5GP C10 H14 N5 O8 P1 RESIDUE 5GW 49 CONECT CAM 3 CAK CAU H1 CONECT CAK 3 CAM CAJ H2 CONECT CAJ 3 CAK CAL H3 CONECT CAL 3 CAJ CAN H4 CONECT CAN 3 CAL CAU H5 CONECT CAU 3 CAM CAN CAV CONECT CAV 3 CAU CAO CAW CONECT CAO 3 CAV NBC H6 CONECT CAW 3 CAV OAA NAQ CONECT OAA 1 CAW CONECT NAQ 3 CAW CAX H7 CONECT CAX 3 NAQ OAB NBC CONECT OAB 1 CAX CONECT NBC 3 CAO CAX C1' CONECT C1' 4 NBC O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' PBE CONECT PBE 4 O5' OAI OAD OAT CONECT OAI 2 PBE H16 CONECT OAD 1 PBE CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAG OAH OAC CONECT OAG 2 PBD H17 CONECT OAH 1 PBD CONECT OAC 2 PBD H18 CONECT H1 1 CAM CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAN CONECT H6 1 CAO CONECT H7 1 NAQ CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' xxCONECT H16 1 OAI xxCONECT H17 1 OAG xxCONECT H18 1 OAC END HET 5GW 49 HETNAM 5GW 5-phenyluridine 5'-(trihydrogen diphosphate) FORMUL 5GW C15 H18 N2 O12 P2 RESIDUE 5GZ 50 CONECT CL 1 C18 CONECT O01 1 S02 CONECT S02 4 O01 C03 N20 O28 CONECT C03 3 S02 C04 C06 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C08 H05 CONECT C06 3 C03 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C05 C07 O09 CONECT O09 2 C08 C10 CONECT C10 3 O09 C11 C18 CONECT C11 3 C10 N12 C15 CONECT N12 3 C11 O13 O14 CONECT O13 1 N12 CONECT O14 1 N12 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL C10 C17 CONECT N20 3 S02 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 N23 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 S02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 5GZ 50 HETNAM 5GZ 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]be HETNAM 2 5GZ nzenesulfonamide FORMUL 5GZ C18 H22 Cl1 N3 O5 S1 RESIDUE 5H 38 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11 H12 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C8 C3 H6 CONECT C8 3 C5 C6 BR1 CONECT BR1 1 C8 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT C3 3 C2 C6 H3 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT H22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H3 1 C3 END HET 5H 38 HETNAM 5H 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO HETNAM 2 5H -2-THIONOTHIAZOLIDINE FORMUL 5H C16 H13 Br1 N2 O3 S3 RESIDUE 5H1 17 CONECT O10 2 C5 HO10 CONECT C5 3 O10 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C9 CONECT N1 3 C8 C2 HN1 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 C3 CONECT C3 3 C9 C2 H3 CONECT C2 3 N1 C3 H2 CONECT HO10 1 O10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 END HET 5H1 17 HETSYN 5H1 5-hydroxyindole HETNAM 5H1 1H-indol-5-ol FORMUL 5H1 C8 H7 N1 O1 RESIDUE 5HA 79 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C1 C2 H31A H32A CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 H81 H82 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 O4 N4 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 H161 H162 H163 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 H231 H232 H233 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C24 C28 CONECT N4 3 C15 C17 HN4 CONECT C17 4 N4 C18 C30 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 5HA 79 HETNAM 5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY HETNAM 2 5HA L]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETH HETNAM 3 5HA YL]ISOPHTHALAMIDE FORMUL 5HA C31 H38 N4 O5 S1 RESIDUE 5HC 38 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 O5 H5M2 H5M1 CONECT O5 2 C5M HO5 CONECT C6 3 N1 C5 H6 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT HO5 1 O5 CONECT H6 1 C6 xxCONECT HOP3 1 OP3 END HET 5HC 38 HETNAM 5HC 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosp HETNAM 2 5HC hate) FORMUL 5HC C10 H16 N3 O8 P1 RESIDUE 5HD 38 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O14 2 C13 HO14 CONECT C13 4 O14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C6 H10 H10A CONECT C6 4 C10 C7 C5 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O9 H8 H8A CONECT O9 2 C8 HO9 CONECT C5 4 C1 C6 H5 H5A CONECT O4 2 C3 HO4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO14 1 O14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO4 1 O4 END HET 5HD 38 HETNAM 5HD 5-(2-hydroxyethyl)nonane-1,9-diol FORMUL 5HD C11 H24 O3 RESIDUE 5HE 53 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 O3 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT O3 2 C18 HA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 O23 END HET 5HE 53 HETNAM 5HE (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pent HETNAM 2 5HE aenoic acid FORMUL 5HE C20 H30 O3 RESIDUE 5HG 30 CONECT O36 1 P30 CONECT P30 4 O36 O32 O34 C28 CONECT O32 2 P30 HO32 CONECT O34 2 P30 HO34 CONECT C28 4 P30 O26 H281 H282 CONECT O26 2 C28 C24 CONECT C24 4 O26 C22 H241 H242 CONECT C22 4 C24 N17 H221 H222 CONECT N17 3 C22 C15 C3 CONECT C15 3 N17 N13 H15 CONECT N13 2 C15 C2 CONECT C2 3 N13 C3 C1 CONECT C3 3 N17 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 N20 CONECT N20 3 C1 H201 H202 xxCONECT HO32 1 O32 xxCONECT HO34 1 O34 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H201 1 N20 CONECT H202 1 N20 END HET 5HG 30 HETNAM 5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACI HETNAM 2 5HG D FORMUL 5HG C8 H12 N5 O4 P1 RESIDUE 5HI 72 CONECT N1 3 C5 C7 C19 CONECT N3 2 C5 C2 CONECT C5 3 N1 N3 C27 CONECT C6 4 C13 C19 C12 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 C14 C32 H1 CONECT C14 4 C1 O5 H14 H14A CONECT O5 2 C14 HO5 CONECT C32 3 C17 C26 C1 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT C2 3 N3 C3 C19 CONECT C19 3 N1 C6 C2 CONECT C12 4 C6 H12 H12A H12B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 2 C36 HO6 CONECT O7 1 C36 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET 5HI 72 HETNAM 5HI (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phen HETNAM 2 5HI ylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]- HETNAM 3 5HI 3,5-dihydroxyheptanoic acid FORMUL 5HI C28 H34 F1 N3 O6 RESIDUE 5HK 55 CONECT O5 1 C17 CONECT C17 3 O5 N3 C16 CONECT N3 3 C17 C19 C18 CONECT C19 4 N3 H191 H193 H192 CONECT C18 4 N3 H182 H181 H183 CONECT C16 4 C17 C15 H9 H8 CONECT C15 3 C16 C14 C20 CONECT C14 3 C15 C13 H7 CONECT C20 3 C15 C21 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C13 N4 CONECT C13 3 C14 C22 N2 CONECT N2 3 C13 C12 H6 CONECT C12 3 N2 O4 C11 CONECT O4 1 C12 CONECT N4 3 C22 C23 H12 CONECT C23 3 N4 C11 C24 CONECT C11 3 C12 C23 C10 CONECT C10 3 C11 C9 H5 CONECT C9 3 C10 C8 H4 CONECT C24 3 C23 C8 H13 CONECT C8 3 C9 C24 C4 CONECT C4 3 C8 C5 C3 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 O3 C1 CONECT O3 2 C6 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H1 CONECT C1 3 C6 C2 N1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H191 1 C19 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H183 1 C18 CONECT H9 1 C16 CONECT H8 1 C16 CONECT H7 1 C14 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H6 1 N2 CONECT H12 1 N4 CONECT H5 1 C10 CONECT H4 1 C9 CONECT H13 1 C24 CONECT H3 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C3 CONECT H1 1 C2 END HET 5HK 55 HETNAM 5HK 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H- HETNAM 2 5HK dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide FORMUL 5HK C24 H22 N4 O5 RESIDUE 5HN 15 CONECT OAA 2 CAH H1 CONECT CAH 3 OAA OAB CAJ CONECT OAB 1 CAH CONECT CAJ 3 CAH CAF CAE CONECT CAF 3 CAJ CAI H2 CONECT CAI 3 CAF OAC CAD CONECT OAC 2 CAI H3 CONECT CAD 3 CAI NAG H4 CONECT NAG 2 CAD CAE CONECT CAE 3 CAJ NAG H5 CONECT H1 1 OAA CONECT H2 1 CAF CONECT H3 1 OAC CONECT H4 1 CAD CONECT H5 1 CAE END HET 5HN 15 HETSYN 5HN 5-Hydroxynicotinic Acid HETNAM 5HN 5-hydroxypyridine-3-carboxylic acid FORMUL 5HN C6 H5 N1 O3 RESIDUE 5HP 16 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 N CG OD CONECT OD 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT END HET 5HP 16 HETNAM 5HP PYROGLUTAMIC ACID FORMUL 5HP C5 H7 N1 O3 RESIDUE 5HT 34 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M O5 C6 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 H61 H62 CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 5HT 34 HETNAM 5HT 5-HYDROXY-THYMIDINE FORMUL 5HT C10 H16 N2 O6 RESIDUE 5HU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT OP3 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' HC4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 HC1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O5B H5A1 H5A2 CONECT C6 3 N1 C5 HC6 CONECT O5B 2 C5A HO5B xxCONECT HO2P 1 OP2 xxCONECT HO3P 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HC1' 1 C1' CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HC6 1 C6 CONECT HO5B 1 O5B END HET 5HU 37 HETNAM 5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE FORMUL 5HU C10 H15 N2 O9 P1 RESIDUE 5HY 17 CONECT C 3 O CA NAF CONECT N 3 CA CAI HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OAB 1 CAI CONECT NAF 3 C CAI HNAF CONECT CAI 3 N OAB NAF CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAF 1 NAF CONECT HOD1 1 OD1 END HET 5HY 17 HETSYN 5HY Hydantoin-5-acetic acid HETNAM 5HY [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid FORMUL 5HY C5 H6 N2 O4 RESIDUE 5I5 32 CONECT N1 2 C1 C4 CONECT C1 3 N1 C2 N4 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 N3 CONECT N2 2 C3 C4 CONECT C4 3 N1 N2 H4 CONECT C5 3 C2 C6 I CONECT C6 3 C5 N3 H6 CONECT N3 3 C3 C6 C9 CONECT I 1 C5 CONECT N4 3 C1 HN41 HN42 CONECT C7 4 C8 C10 O2 H7 CONECT C8 4 C7 C9 O1 H8 CONECT C9 4 N3 C8 O3 H9 CONECT O3 2 C9 C10 CONECT C10 4 C7 O3 C11 H10 CONECT O2 2 C7 HO2 CONECT O1 2 C8 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5I5 32 HETSYN 5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-I HETSYN 2 5I5 ODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYD HETSYN 3 5I5 ROFURAN-3,4-DIOL HETNAM 5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3- HETNAM 2 5I5 D]PYRIMIDIN-4-AMINE FORMUL 5I5 C11 H13 I1 N4 O3 RESIDUE 5IC 35 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 I C4 CONECT I 1 C5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP3 OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET 5IC 35 HETNAM 5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5IC C9 H13 I1 N3 O8 P1 RESIDUE 5ID 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C5 IAE CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 H6N1 H6N2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT IAE 1 C7 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' END HET 5ID 33 HETSYN 5ID 5-IODOTUBERCIDIN HETNAM 5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMI HETNAM 2 5ID DIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL FORMUL 5ID C11 H13 I1 N4 O4 RESIDUE 5IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C6 4 C3 C5 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT C5 4 C6 H51 H52 H53 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 5IG 55 HETNAM 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPY HETNAM 2 5IG L)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL 5IG C20 H27 N5 O3 RESIDUE 5IN 73 CONECT C1 4 O2 C35 H11 H12A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31A H32 CONECT C4 4 C3 N5 C22 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 N8 C19 H7 CONECT N8 3 C7 S9 HN8 CONECT S9 4 N8 C10 O17 O18 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 S9 CONECT O18 1 S9 CONECT C19 4 C7 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 H341 H342 CONECT C35 3 C1 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 5IN 73 HETNAM 5IN N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL] HETNAM 2 5IN BENZYL}-O-BENZYL-L-SERINAMIDE FORMUL 5IN C28 H33 N5 O6 S1 RESIDUE 5IO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT IAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3 IAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5IO 57 HETNAM 5IO 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]- HETNAM 2 5IO 2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5IO C20 H27 I1 N4 O4 S1 RESIDUE 5IP 49 CONECT O46 2 P6 HO46 CONECT P6 4 O46 O26 O36 O16 CONECT O26 2 P6 HO26 CONECT O36 1 P6 CONECT O16 2 P6 C6 CONECT C6 4 O16 C1 C5 H6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 1 P1 CONECT O31 2 P1 HO31 CONECT O21 2 P1 HO21 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 1 P5 CONECT O35 2 P5 HO35 CONECT O25 2 P5 HO25 CONECT C4 4 C5 O14 C3 H4 CONECT O14 2 C4 HO14 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 1 P3 CONECT O33 2 P3 HO33 CONECT O23 2 P3 HO23 CONECT C2 4 C1 C3 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 2 P2 HO22 CONECT O32 1 P2 CONECT O42 2 P2 HO42 xxCONECT HO46 1 O46 xxCONECT HO26 1 O26 CONECT H6 1 C6 CONECT H1 1 C1 xxCONECT HO31 1 O31 xxCONECT HO21 1 O21 CONECT H5 1 C5 xxCONECT HO35 1 O35 xxCONECT HO25 1 O25 CONECT H4 1 C4 CONECT HO14 1 O14 CONECT H3 1 C3 xxCONECT HO33 1 O33 xxCONECT HO23 1 O23 CONECT H2 1 C2 xxCONECT HO22 1 O22 xxCONECT HO42 1 O42 END HET 5IP 49 HETSYN 5IP D-MYO-INS(1,2,3,5,6)P5 HETNAM 5IP (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT HETNAM 2 5IP AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] FORMUL 5IP C6 H17 O21 P5 RESIDUE 5IQ 19 CONECT CAB 3 CAF CAA CAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF NAH HAK CONECT NAH 2 CAK CAD CONECT CAD 3 NAH CAA HAD CONECT CAA 3 CAB CAD CAC CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAB CAI NAJ CONECT NAJ 3 CAE HAJ1 HAJ2 CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ END HET 5IQ 19 HETSYN 5IQ 5-AMINOISOQUINOLINE HETNAM 5IQ ISOQUINOLIN-5-AMINE FORMUL 5IQ C9 H8 N2 RESIDUE 5IT 33 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET 5IT 33 HETNAM 5IT 5-IODO-THYMIDINE-5'-PHOSPHATE FORMUL 5IT C9 H12 I1 N2 O8 P1 RESIDUE 5IU 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT I5 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 5IU 33 HETNAM 5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL 5IU C9 H12 I1 N2 O8 P1 RESIDUE 5JZ 87 CONECT C4 4 N41 H4 H4A H4B CONECT C5 3 C6 C7 H5 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C23 H7 CONECT C8 3 C6 C25 H8 CONECT C10 3 C22 C11 C33 CONECT C13 3 C21 C27 H13 CONECT C15 3 N37 N43 H15 CONECT C17 4 C16 C23 H17 H17A CONECT C20 4 C21 C36 H20 H20A CONECT C21 3 C13 C20 C9 CONECT C22 3 C10 C14 H22 CONECT C24 3 C28 C11 N43 CONECT C26 3 C12 C27 O49 CONECT C28 3 C24 C14 N37 CONECT C32 4 C1 H32 H32A H32B CONECT C2 4 C35 H2 H2A H2B CONECT C3 4 C35 H3 H3A H3B CONECT C9 3 C21 C12 H9 CONECT C14 3 C22 C28 H14 CONECT C12 3 C26 C9 H12 CONECT C11 3 C10 C24 H11 CONECT C16 4 C17 C18 H16 H16A CONECT C18 4 C16 N44 H18 H18A CONECT C19 4 C27 O48 H19 H19A CONECT C1 4 C32 O45 H1 H1A CONECT C23 3 C7 C17 C25 CONECT C25 3 C8 C23 N44 CONECT C27 3 C13 C26 C19 CONECT C30 3 N40 N38 N42 CONECT C31 3 N40 N39 N43 CONECT C29 3 N38 N39 O45 CONECT C36 4 C20 C34 N42 H36 CONECT C33 3 C10 N44 O46 CONECT C34 3 C36 N41 O47 CONECT C35 4 C2 C3 O48 O49 CONECT N37 2 C15 C28 CONECT N40 2 C30 C31 CONECT N38 2 C30 C29 CONECT N39 2 C31 C29 CONECT N41 3 C4 C34 HN41 CONECT N42 3 C30 C36 HN42 CONECT N43 3 C15 C24 C31 CONECT N44 3 C18 C25 C33 CONECT O46 1 C33 CONECT O47 1 C34 CONECT O48 2 C19 C35 CONECT O49 2 C26 C35 CONECT O45 2 C1 C29 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H36 1 C36 CONECT HN41 1 N41 CONECT HN42 1 N42 END HET 5JZ 87 HETNAM 5JZ N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-be HETNAM 2 5JZ nzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-di HETNAM 3 5JZ methyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide FORMUL 5JZ C36 H38 N8 O5 RESIDUE 5KJ 30 CONECT OA2 1 C CONECT C 3 OA2 OA1 CA CONECT OA1 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD C1 CZ CONECT C1 4 NE H12 H13 H14 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ H15 CONECT NH2 3 CZ OH H17 CONECT OH 2 NH2 H18 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 NH1 CONECT H17 1 NH2 CONECT H18 1 OH END HET 5KJ 30 HETNAM 5KJ N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine FORMUL 5KJ C7 H16 N4 O3 RESIDUE 5LI 27 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C8 CONECT C5 3 C3 C6 CL16 CONECT C6 3 C4 C5 CL17 CONECT C7 3 N12 O13 H7 CONECT C8 3 C4 N11 O14 CONECT C9 4 C10 N11 H9 H9A CONECT C10 4 C9 N12 H10 H10A CONECT N11 3 C8 C9 HN11 CONECT N12 3 C7 C10 O15 CONECT O13 1 C7 CONECT O14 1 C8 CONECT O15 2 N12 HO15 CONECT CL16 1 C5 CONECT CL17 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT HO15 1 O15 END HET 5LI 27 HETNAM 5LI 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide FORMUL 5LI C10 H10 Cl2 N2 O3 RESIDUE 5LK 56 CONECT N1 3 N2 C6 C11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C5 H3 CONECT C5 3 C3 C6 C27 CONECT C6 3 N1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C10 H8 CONECT C10 4 C8 C11 C15 H10 CONECT C11 4 N1 C10 N12 H25 CONECT N12 3 C11 HN12 H26 CONECT C15 3 C10 C16 C23 CONECT C16 3 C15 C18 H16 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C21 O25 CONECT C21 3 C20 C23 H21 CONECT C23 3 C15 C21 H23 CONECT O25 2 C20 HO25 CONECT C27 3 C5 C28 C35 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C31 N37 CONECT C31 3 C30 C33 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C27 C33 H35 CONECT N37 3 C30 C38 C48 CONECT C38 4 N37 C41 H38 H38A CONECT C41 4 C38 N44 H41 H41A CONECT N44 3 C41 C45 C51 CONECT C45 4 N44 C48 H45 H45A CONECT C48 4 N37 C45 H48 H48A CONECT C51 4 N44 H51 H51A H51B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H25 1 C11 CONECT H26 1 N12 END HET 5LK 56 HETNAM 5LK 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl] HETNAM 2 5LK -6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol FORMUL 5LK C23 H26 N6 O1 RESIDUE 5MA 45 CONECT C 3 C1 CL1 C5 CONECT N 3 C3 N12 C14 CONECT O 2 C5 C7 CONECT C1 3 C C2 H1 CONECT CL1 1 C CONECT C2 3 C1 C3 H2 CONECT CL2 1 C11 CONECT C3 3 N C2 C4 CONECT CL3 1 C8 CONECT C4 3 C3 C5 N13 CONECT C5 3 C O C4 CONECT C6 3 C7 C11 H6 CONECT C7 3 O C6 C8 CONECT C8 3 CL3 C7 C9 CONECT C9 3 C8 C10 C24 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL2 C6 C10 CONECT N12 2 N N13 CONECT N13 2 C4 N12 CONECT C14 4 N C15 H14 H14A CONECT C15 3 C14 N16 C19 CONECT N16 3 C15 N17 HN16 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 N20 CONECT C19 3 C15 C18 C23 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT C24 4 C9 N26 H24 H24A CONECT N26 3 C24 HN26 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT HN16 1 N16 END HET 5MA 45 HETNAM 5MA 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyrid HETNAM 2 5MA in-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanam HETNAM 3 5MA ine FORMUL 5MA C20 H14 Cl3 N7 O1 RESIDUE 5MB 18 CONECT N3 3 C2 C3A HN31 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT HN31 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 5MB 18 HETNAM 5MB 5-METHYLBENZIMIDAZOLE FORMUL 5MB C8 H8 N2 RESIDUE 5MC 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 HM51 HM52 HM53 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET 5MC 38 HETNAM 5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 5MC C10 H16 N3 O8 P1 RESIDUE 5MD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C1 C2' H1' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 N5 H6 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 H51 H52 H53 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3'A CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H3' 1 C3' CONECT H3'A 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 5MD 31 HETNAM 5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE FORMUL 5MD C10 H14 N2 O5 RESIDUE 5ME 42 CONECT CAJ 3 CAF CAU H1 CONECT CAF 3 CAJ CAE H2 CONECT CAE 3 CAF CAI H3 CONECT CAI 3 CAE NAO H4 CONECT NAO 2 CAI CAU CONECT CAU 3 CAJ NAO CAY CONECT CAY 4 CAU CAA NAQ H5 CONECT CAA 4 CAY H6 H7 H8 CONECT NAQ 3 CAY CAS H9 CONECT CAS 3 NAQ OAC CAM CONECT OAC 1 CAS CONECT CAM 4 CAS CAN H10 H11 CONECT CAN 4 CAM CAT H12 H13 CONECT CAT 3 CAN NAP NAR CONECT NAP 2 CAT CAW CONECT CAW 3 NAP CAK CAX CONECT CAK 3 CAW CAG H15 CONECT CAG 3 CAK CAH H16 CONECT CAH 3 CAG CAL H17 CONECT CAL 3 CAH CAX H18 CONECT CAX 3 CAW CAL CAV CONECT CAV 3 CAX OAD NAR CONECT OAD 1 CAV CONECT NAR 3 CAT CAV H14 CONECT H1 1 CAJ CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAY CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAQ CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H15 1 CAK CONECT H16 1 CAG CONECT H17 1 CAH CONECT H18 1 CAL CONECT H14 1 NAR END HET 5ME 42 HETNAM 5ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin HETNAM 2 5ME -2-yl)ethyl]propanamide FORMUL 5ME C18 H18 N4 O2 RESIDUE 5MI 19 CONECT C5 3 C6 C4 CAJ CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C9 CONECT N1 3 C8 C2 H1 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 C3 CONECT C3 3 C9 C2 H3 CONECT C2 3 N1 C3 H2 CONECT CAJ 4 C5 HAJ1 HAJ2 HAJ3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT H7 1 C7 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 END HET 5MI 19 HETNAM 5MI 5-METHYL INDOLE FORMUL 5MI C9 H9 N1 RESIDUE 5MM 39 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 4 O02 C04 C10 H03 CONECT C04 4 C03 O05 H04 H04A CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 1 P06 CONECT O08 2 P06 HO08 CONECT O09 2 P06 HO09 CONECT C10 4 C03 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C10 O13 C14 H12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 O15 C16 H14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 O17 H16 H16A CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 HO19 CONECT O20 2 P18 HO20 CONECT O21 1 P18 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 xxCONECT HO08 1 O08 xxCONECT HO09 1 O09 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 xxCONECT HO19 1 O19 xxCONECT HO20 1 O20 END HET 5MM 39 HETNAM 5MM 2-O-methyl-1,6-di-O-phosphono-D-mannitol FORMUL 5MM C7 H18 O12 P2 RESIDUE 5MP 13 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 N6 HC3 CONECT C4 4 C1 HC41 HC42 HC43 CONECT C5 3 C2 N6 HC5 CONECT N6 3 C3 C5 HN6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC5 1 C5 CONECT HN6 1 N6 END HET 5MP 13 HETNAM 5MP 5-METHYLPYRROLE FORMUL 5MP C5 H7 N1 RESIDUE 5MR 69 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C HAA1 HAA2 CONECT N 3 CA CBD HN CONECT CBD 3 N OAC CBL CONECT OAC 1 CBD CONECT CBL 4 CBD CAX CAV HBL CONECT CAX 4 CBL PBN HAX1 HAX2 CONECT PBN 4 CAX OAE OAD CBG CONECT OAE 2 PBN HOAE CONECT OAD 1 PBN CONECT CBG 3 PBN CAP CAQ CONECT CAP 3 CBG CAJ HAP CONECT CAJ 3 CAP CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAQ HAK CONECT CAQ 3 CBG CAK HAQ CONECT CAV 4 CBL CBF HAV1 HAV2 CONECT CBF 3 CAV CAU OBB CONECT CAU 3 CBF CBH HAU CONECT OBB 2 CBF NAY CONECT NAY 2 OBB CBH CONECT CBH 3 CAU NAY CBE CONECT CBE 3 CBH CAN CAO CONECT CAN 3 CBE CAH HAN CONECT CAH 3 CAN CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAO HAI CONECT CAO 3 CBE CAI HAO CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HN 1 N CONECT HBL 1 CBL CONECT HAX1 1 CAX CONECT HAX2 1 CAX xxCONECT HOAE 1 OAE CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 CAU CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAO 1 CAO END HET 5MR 69 HETNAM 5MR NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PH HETNAM 2 5MR ENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE FORMUL 5MR C30 H29 N4 O5 P1 RESIDUE 5MS 43 CONECT C 3 C1 C5 C18 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 N19 CONECT N 3 C3 C6 HN CONECT C6 3 N C7 N11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 H10 CONECT N11 2 C6 C10 CONECT C12 3 C8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C H18 H18A H18B CONECT N19 3 C5 S HN19 CONECT S 4 N19 C20 O O21 CONECT C20 4 S H20 H20A H20B CONECT O 1 S CONECT O21 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN 1 N CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 5MS 43 HETNAM 5MS N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}met HETNAM 2 5MS hanesulfonamide FORMUL 5MS C18 H18 N4 O2 S1 RESIDUE 5MU 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 5MU 37 HETNAM 5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL 5MU C10 H15 N2 O9 P1 RESIDUE 5MY 49 CONECT O31 2 P1 H31 CONECT P1 4 O31 O21 O41 O11 CONECT O21 2 P1 H21 CONECT O41 1 P1 CONECT O11 2 P1 C1 CONECT C1 4 O11 C2 C6 H1 CONECT C2 4 C1 O12 C3 H2 CONECT O12 2 C2 H12 CONECT C3 4 C2 O13 C4 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 2 P3 H23 CONECT O33 1 P3 CONECT O43 2 P3 H43 CONECT C6 4 C1 O16 C5 H6 CONECT O16 2 C6 P6 CONECT P6 4 O16 O26 O36 O46 CONECT O26 2 P6 H26 CONECT O36 1 P6 CONECT O46 2 P6 H46 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 2 P5 H25 CONECT O35 1 P5 CONECT O45 2 P5 H45 CONECT C4 4 C3 C5 O14 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O34 O44 O24 CONECT O34 1 P4 CONECT O44 2 P4 H44 CONECT O24 2 P4 H24 xxCONECT H31 1 O31 xxCONECT H21 1 O21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H4 1 C4 xxCONECT H23 1 O23 xxCONECT H43 1 O43 CONECT H5 1 C5 xxCONECT H26 1 O26 xxCONECT H46 1 O46 xxCONECT H25 1 O25 xxCONECT H45 1 O45 xxCONECT H44 1 O44 xxCONECT H24 1 O24 END HET 5MY 49 HETNAM 5MY MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE FORMUL 5MY C6 H17 O21 P5 RESIDUE 5MZ 22 CONECT NAA 3 CAK HNAA HNAB CONECT CLAB 1 CAG CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAK HAD CONECT CAE 3 CAC CAL HAE CONECT CAF 3 CAK CAL HAF CONECT CAG 4CLAB CAM HAG HAGA CONECT NAH 2 OAJ CAN CONECT NAI 2 CAM CAN CONECT OAJ 2 NAH CAM CONECT CAK 3 NAA CAD CAF CONECT CAL 3 CAE CAF CAN CONECT CAM 3 CAG NAI OAJ CONECT CAN 3 NAH NAI CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET 5MZ 22 HETNAM 5MZ 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline FORMUL 5MZ C9 H8 Cl1 N3 O1 RESIDUE 5N5 33 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2 CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' H4 CONECT C4' 4 C3' C5' O4' H5 CONECT C5' 4 C4' N5' H6 H7 CONECT N5' 3 C5' H8 H9 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H11 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H12 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H14 H15 CONECT H1 1 O2' CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 O3' CONECT H5 1 C4' CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 N5' CONECT H9 1 N5' CONECT H11 1 C1' CONECT H12 1 C8 CONECT H13 1 C2 CONECT H14 1 N6 CONECT H15 1 N6 END HET 5N5 33 HETNAM 5N5 5'-amino-5'-deoxyadenosine FORMUL 5N5 C10 H14 N6 O3 RESIDUE 5NA 25 CONECT C1A 3 C1B C1F H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D C1O CONECT C1D 3 C1C C1E C1G CONECT C1E 3 C1D C1F C1J CONECT C1F 3 C1A C1E H1F CONECT C1G 3 C1D C1H H1G CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J O1K CONECT C1J 3 C1E C1I C1L CONECT O1K 2 C1I HO1K CONECT C1L 3 C1J O1M O1N CONECT O1M 1 C1L CONECT O1N 2 C1L HO1N CONECT C1O 4 C1C H1O H1OA H1OB CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT HO1K 1 O1K CONECT HO1N 1 O1N CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1OB 1 C1O END HET 5NA 25 HETSYN 5NA 2-hydroxy-5-methylnaphthalene-1-carboxylic acid HETNAM 5NA 2-hydroxy-5-methyl naphthoic acid FORMUL 5NA C12 H10 O3 RESIDUE 5NB 33 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2 CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' H4 CONECT C4' 4 C3' C5' O4' H5 CONECT C5' 4 C4' N5' H6 H7 CONECT N5' 3 C5' H8 H9 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H11 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H12 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H13 H14 CONECT H1 1 O2' CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 O3' CONECT H5 1 C4' CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 N5' CONECT H9 1 N5' CONECT H11 1 C1' CONECT H12 1 C2 CONECT H13 1 N6 CONECT H14 1 N6 END HET 5NB 33 HETNAM 5NB 5'-amino-8-bromo-5'-deoxyadenosine FORMUL 5NB C10 H13 Br1 N6 O3 RESIDUE 5NC 33 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1'1 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 N5 CONECT N4 3 C4 HN41 HN42 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1'1 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 END HET 5NC 33 HETNAM 5NC 5-AZA-CYTIDINE-5'MONOPHOSPHATE FORMUL 5NC C8 H13 N4 O7 P1 RESIDUE 5NH 111 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C9 O17 N20 CONECT O17 1 C16 CONECT C18 3 O19 C21 N27 CONECT O19 1 C18 CONECT N20 3 C16 C21 C25 CONECT C21 4 C18 N20 C22 H21 CONECT C22 4 C21 C23 C26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N20 C24 C26 H25 CONECT C26 4 C22 C25 H261 H262 CONECT N27 3 C18 C28 H27 CONECT C28 4 N27 C29 C34 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT O33 1 C34 CONECT C34 3 C28 O33 C40 CONECT O35 1 C40 CONECT N36 3 C37 C40 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 O39 N41 CONECT O39 1 C38 CONECT C40 3 C34 O35 N36 CONECT N41 3 C38 C42 H41 CONECT C42 4 N41 C43 C49 H42 CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C49 3 C42 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C52 C53 CONECT C52 4 N51 H521 H522 H523 CONECT C53 4 N51 H531 H532 H533 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 N41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET 5NH 111 HETNAM 5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(D HETNAM 2 5NH IMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMI HETNAM 3 5NH NO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[ HETNAM 4 5NH 2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE FORMUL 5NH C39 H58 N6 O8 RESIDUE 5NI 17 CONECT C6 3 C7 C5 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H41 CONECT C5 3 C6 C4 N10 CONECT N1 3 C8 N2 HN11 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 H31 CONECT N10 3 C5 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H41 1 C4 CONECT HN11 1 N1 CONECT H31 1 C3 END HET 5NI 17 HETNAM 5NI 5-NITROINDAZOLE FORMUL 5NI C7 H5 N3 O2 RESIDUE 5NS 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 S11 CONECT C9 3 C10 C8 H9 CONECT C10 3 C5 C9 H10 CONECT O14 2 S11 HO14 CONECT S11 4 C6 O14 O12 O13 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C8 3 C9 C7 H8 CONECT C7 3 C4 C8 N15 CONECT N15 3 C7 HN15 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO14 1 O14 CONECT H8 1 C8 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET 5NS 24 HETNAM 5NS 5-aminonaphthalene-1-sulfonic acid FORMUL 5NS C10 H9 N1 O3 S1 RESIDUE 5NU 14 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H4 CONECT C6 3 N1 C5 H2 CONECT C5 3 C4 C6 N51 CONECT N51 3 C5 O53 O52 CONECT O53 1 N51 CONECT O52 1 N51 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H4 1 N1 END HET 5NU 14 HETNAM 5NU 5-nitrouracil FORMUL 5NU C4 H3 N3 O4 RESIDUE 5OB 19 CONECT N3 3 C2 C3A H31N CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT O10 2 C5 C11 CONECT C11 4 O10 H111 H112 H113 CONECT H31N 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5OB 19 HETNAM 5OB 5-METHOXYBENZIMIDAZOLE FORMUL 5OB C8 H8 N2 O1 RESIDUE 5OC 35 CONECT P 4 O5' OP1 OP3 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H13 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP3 1 P CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 CONECT OP2 2 P HOP2 CONECT H13 1 O5 xxCONECT HOP2 1 OP2 END HET 5OC 35 HETNAM 5OC 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL 5OC C9 H14 N3 O8 P1 RESIDUE 5OH 25 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NP CR HP CONECT NP 3 CB CQ HNP CONECT CQ 3 NP NQ NR CONECT NQ 3 CQ HNQ HNQA CONECT CR 4 CB CS HR HRA CONECT NR 2 CQ CS CONECT CS 4 CR NR OS HS CONECT OS 2 CS HOS CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HP 1 CB CONECT HNP 1 NP CONECT HNQ 1 NQ CONECT HNQA 1 NQ CONECT HR 1 CR CONECT HRA 1 CR CONECT HS 1 CS CONECT HOS 1 OS CONECT HXT 1 OXT END HET 5OH 25 HETNAM 5OH (2S)-amino[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydro HETNAM 2 5OH pyrimidin-4-yl]ethanoic acid FORMUL 5OH C6 H12 N4 O3 RESIDUE 5OP 55 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 O4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 O1 C11 H10 CONECT O1 2 C10 HO1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 C13 CONECT O2 1 C12 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O3 O5 CONECT O3 2 C20 HO3 CONECT O4 1 C6 CONECT O5 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO3 1 O3 END HET 5OP 55 HETSYN 5OP 15-OXO-PGE2 HETNAM 5OP (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC AC HETNAM 2 5OP ID FORMUL 5OP C20 H30 O5 RESIDUE 5P3 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL11 CONECT C6 3 C1 C5 O10 CONECT C7 3 C1 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT O10 2 C6 HO10 CONECT CL11 1 C5 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 5P3 26 HETSYN 5P3 5-Phenyl,3-chlorosalicylic acid HETNAM 5P3 5-chloro-4-hydroxybiphenyl-3-carboxylic acid FORMUL 5P3 C13 H9 Cl1 O3 RESIDUE 5P5 67 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 O51 O52 O53 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H9 H9A CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 P1 HO11 CONECT C12 4 C11 C13 H12 H12A CONECT O12 1 P1 CONECT C13 4 C12 H13 H13A H13B CONECT O13 2 P1 C7 CONECT C14 3 O14 C15 O17 CONECT O14 2 C8 C14 CONECT C15 4 C14 C16 H15 H15A CONECT O15 2 C9 C10 CONECT C16 4 C15 C17 H16 H16A CONECT O16 1 C10 CONECT C17 4 C16 H17 H17A H17B CONECT O17 1 C14 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 CONECT H12A 1 C12 CONECT H13B 1 C13 CONECT H16A 1 C16 CONECT H17B 1 C17 END HET 5P5 67 HETNAM 5P5 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetra HETNAM 2 5P5 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 5P5 ropane-1,2-diyl dibutanoate FORMUL 5P5 C17 H32 O16 P2 RESIDUE 5PA 39 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N H4A1 H4A2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C4 C5A C6 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT N 3 C4A C8 HN CONECT C8 4 N C7 C9 C10 CONECT C7 3 C8 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C8 C9 H101 H102 CONECT H4A1 1 C4A CONECT H4A2 1 C4A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT HN 1 N CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET 5PA 39 HETSYN 5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOP HETSYN 2 5PA HOSPHATE HETNAM 5PA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y- HETNAM 2 5PA LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID FORMUL 5PA C12 H17 N2 O7 P1 RESIDUE 5PB 49 CONECT N1 2 C2 N5 CONECT C2 3 N1 N3 S33 CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 N5 O6 CONECT N5 3 N1 C4 HN5 CONECT O6 1 C4 CONECT C8 3 N3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O18 2 C11 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 3 C19 C23 C27 CONECT C23 3 C20 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C20 C26 H27 CONECT S33 2 C2 C34 CONECT C34 4 S33 C35 H34 H34A CONECT C35 3 C34 O38 C39 CONECT O38 1 C35 CONECT C39 3 C35 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 CL49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C39 C43 H44 CONECT CL49 1 C42 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 END HET 5PB 49 HETNAM 5PB 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoeth HETNAM 2 5PB yl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL 5PB C23 H18 Cl1 N3 O3 S1 RESIDUE 5PC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C5' 4 O5' C4' H5' H5'' CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 H91 H92 H93 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 5PC 39 HETNAM 5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL 5PC C12 H16 N3 O7 P1 RESIDUE 5PG 24 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HN1C HN2C HN3C CONECT CB 3 CA CC1 CC2 CONECT CC1 3 CB CD1 HC1 CONECT CC2 3 CB CD2 HC2 CONECT CD1 3 CC1 CE HD1 CONECT CD2 3 CC2 CE HD2 CONECT CE 3 CD1 CD2 OH CONECT OH 2 CE HH CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HN1C 1 CN CONECT HN2C 1 CN CONECT HN3C 1 CN CONECT HXT 1 OXT CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH END HET 5PG 24 HETSYN 5PG N-METHYL-4-HYDROXY-PHENYLGLYCINE HETNAM 5PG (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid FORMUL 5PG C9 H11 N1 O3 RESIDUE 5PH 64 CONECT O32 1 C16 CONECT C16 3 O32 N13 C19 CONECT N13 3 C16 C9 H13 CONECT C9 4 N13 C25 C35 H9 CONECT C25 4 C9 C26 H251 H252 CONECT C26 3 C25 O30 O28 CONECT O30 2 C26 H30 CONECT O28 1 C26 CONECT C35 3 C9 C36 O5 CONECT C36 4 C35 H361 H362 H363 CONECT O5 1 C35 CONECT C19 4 C16 C20 C4 H19 CONECT C20 3 C19 C22 C31 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C34 H24 CONECT C34 3 C24 C33 H34 CONECT C33 3 C34 C31 H33 CONECT C31 3 C20 C33 H31 CONECT C4 4 C19 C1 H41 H42 CONECT C1 4 C4 C12 H11 H12 CONECT C12 4 C1 C8 H121 H122 CONECT C8 4 C12 N2 H81 H82 CONECT N2 3 C8 S7 HN2 CONECT S7 4 N2 O3 O6 C11 CONECT O3 1 S7 CONECT O6 1 S7 CONECT C11 3 S7 C21 C27 CONECT C21 3 C11 C23 H21 CONECT C23 3 C21 C29 C15 CONECT C29 3 C23 O17 O14 CONECT O17 2 C29 H17 CONECT O14 1 C29 CONECT C15 3 C23 O10 C18 CONECT O10 2 C15 H10 CONECT C18 3 C15 C27 H18 CONECT C27 3 C11 C18 H27 CONECT H13 1 N13 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 O30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H17 1 O17 CONECT H10 1 O10 CONECT H18 1 C18 CONECT H27 1 C27 END HET 5PH 64 HETNAM 5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-P HETNAM 2 5PH ENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 5PH C24 H28 N2 O9 S1 RESIDUE 5PI 82 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C2 H191 H192 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H211 H212 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 3 C26 HN11 HN12 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C28 H11 H12A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 2 C26 HN2 CONECT C13 3 C12 C6 H13 CONECT C12 3 C13 C3 H12 CONECT C3 3 C12 C4 N7 CONECT C4 3 C3 C27 C28 CONECT C27 3 C4 C6 H27 CONECT C6 3 C13 C27 O6 CONECT N7 3 C3 C29 HN7 CONECT C29 3 N7 C28 H29 CONECT C28 3 C1 C4 C29 CONECT O6 2 C6 C7 CONECT C7 4 O6 C10 H71 H72 CONECT C10 4 C7 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H27 1 C27 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5PI 82 HETSYN 5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PR HETSYN 2 5PI OPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMID HETSYN 3 5PI OYL-BENZYLAMIDE) HETNAM 5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO HETNAM 2 5PI (IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE FORMUL 5PI C29 H39 N7 O6 S1 RESIDUE 5PL 214 CONECT OCO 1 CBL CONECT CBL 3 OCO CBM OCL CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT OCL 2 CBL CBI CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CAA HBP1 HBP2 CONECT CAA 4 CBP CBR HAA1 HAA2 CONECT CBR 4 CAA CBS HBR1 HBR2 CONECT CBS 4 CBR CBT HBS1 HBS2 CONECT CBT 4 CBS CAL HBT1 HBT2 CONECT CAL 4 CBT CAO HAL1 HAL2 CONECT CAO 4 CAL CAS HAO1 HAO2 CONECT CAS 4 CAO C7 HAS1 HAS2 CONECT C7 4 CAS C8 H71C H72C CONECT CBI 4 OCL CBH HBI1 HBI2 CONECT CBH 4 CBI CAW OCK HBH CONECT CAW 4 CBH OCJ HAW1 HAW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CAE 4 CAF CBZ HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAK HAG1 HAG2 CONECT CAK 4 CAG CBK HAK1 HAK2 CONECT CBK 4 CAK CBQ HBK1 HBK2 CONECT CBQ 4 CBK C13 HBQ1 HBQ2 CONECT C13 4 CBQ C14 H131 H132 CONECT OCJ 2 CAW PCR CONECT PCR 4 OCJ OCI OCM OCG CONECT OCI 2 PCR HCI CONECT OCM 1 PCR CONECT OCG 2 PCR CAN CONECT CAN 4 OCG CAM CAP HAN CONECT CAM 4 CAN O1 HAM1 HAM2 CONECT CBZ 4 CBY CAE HBZ1 HBZ2 CONECT CBU 3 CBV OCK OCN CONECT O1 2 CAM C1 CONECT OCK 2 CBH CBU CONECT C1 4 O1 C2 O5 H1 CONECT OCN 1 CBU CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAQ HA CONECT CAQ 3 N2 OCP CAR CONECT OCP 1 CAQ CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT CAP 3 CAN OCH NCB CONECT OCH 1 CAP CONECT NCB 3 CAP CAX HCB CONECT CAX 4 NCB CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY CBA HAZ1 HAZ2 CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CAT HBG1 HBG2 CONECT CAT 4 CBG CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CBJ HAV1 HAV2 CONECT CBJ 4 CAV C18 HBJ1 HBJ2 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C9 H121 H122 H123 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 CBJ C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HBH 1 CBH CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 xxCONECT HCI 1 OCI CONECT HAN 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H3 1 C3 CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT HCB 1 NCB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT H181 1 C18 CONECT H182 1 C18 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 5PL 214 HETNAM 5PL (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPY HETNAM 2 5PL RANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOY HETNAM 3 5PL L)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHE HETNAM 4 5PL PTACOS-1-YL 15-METHYLHEXADECANOATE FORMUL 5PL C67 H129 N2 O15 P1 RESIDUE 5PM 47 CONECT N11 2 C1A C1E CONECT N12 2 C1F C1G CONECT N13 2 C1Q C1T CONECT N14 2 C1U C1Y CONECT C1A 3 N11 C1B H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D H1C CONECT C1D 3 C1C C1E H1D CONECT C1E 3 N11 C1D C1F CONECT C1F 3 N12 C1E H1F CONECT C1G 3 N12 C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K S1M CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1G C1K H1L CONECT S1M 2 C1J C1N CONECT C1N 3 S1M C1O C1S CONECT C1O 3 C1N C1P H1O CONECT C1P 3 C1O C1Q H1P CONECT C1Q 3 N13 C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1N C1R H1S CONECT C1T 3 N13 C1U H1T CONECT C1U 3 N14 C1T C1V CONECT C1V 3 C1U C1W H1V CONECT C1W 3 C1V C1X H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 N14 C1X H1Y CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT H1P 1 C1P CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H1T 1 C1T CONECT H1V 1 C1V CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y END HET 5PM 47 HETSYN 5PM 1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether HETNAM 5PM 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]ani HETNAM 2 5PM line} FORMUL 5PM C24 H18 N4 S1 RESIDUE 5PP 39 CONECT O17 2 C6 H17 CONECT C6 3 O17 C5 C1 CONECT C5 3 C6 O7 C4 CONECT O7 2 C5 C8 CONECT C8 3 O7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C14 CONECT C1 3 C6 C2 H1 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 5PP 39 HETNAM 5PP 5-PENTYL-2-PHENOXYPHENOL FORMUL 5PP C17 H20 O2 RESIDUE 5PR 22 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C2A 4 C2 H2A H2AA H2AB CONECT C4A 4 C4 O4A H4A H4AA CONECT O4A 2 C4A HO4A CONECT O51 2 C5A HO51 CONECT O52 1 C5A CONECT C5A 3 C5 O51 O52 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT HO4A 1 O4A CONECT HO51 1 O51 END HET 5PR 22 HETSYN 5PR 5-Pyridoxic acid HETNAM 5PR 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxyl HETNAM 2 5PR ic acid FORMUL 5PR C8 H9 N1 O4 RESIDUE 5PV 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 END HET 5PV 27 HETNAM 5PV 5-PHENYLVALERIC ACID FORMUL 5PV C11 H14 O2 RESIDUE 5PY 35 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 5PY 35 HETNAM 5PY 1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSY HETNAM 2 5PY L)-5-METHYLPYRIMIDIN-2(1H)-ONE FORMUL 5PY C10 H15 N2 O7 P1 RESIDUE 5QC 70 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O3 2 N C CONECT O1 1 C13 CONECT N 2 O3 C2 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 N3 C5 C9 CONECT N3 2 N2 C7 CONECT N4 3 C13 C14 C29 CONECT C 3 O3 C1 C3 CONECT C1 3 C C2 C6 CONECT C2 3 N N1 C1 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 C8 C10 CONECT C8 3 C7 C9 C31 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 3 C17 C25 C12 CONECT C25 3 C24 C11 C22 CONECT C11 4 C25 N7 H111 H112 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 C28 H201 H202 CONECT C23 4 N7 C27 H231 H232 CONECT C12 3 C24 C21 H12 CONECT C21 3 C12 C26 H21 CONECT C22 3 C25 C26 H22 CONECT C26 3 C21 C22 H26 CONECT C27 4 C23 C28 O2 H27 CONECT C28 4 C20 C27 H281 H282 CONECT O2 2 C27 HO2 CONECT C29 4 N4 C31 H291 H292 CONECT C31 4 C8 C29 H311 H312 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO2 1 O2 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 END HET 5QC 70 HETNAM 5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROX HETNAM 2 5QC YPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETH HETNAM 3 5QC YL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE FORMUL 5QC C31 H27 F3 N6 O3 RESIDUE 5R1 51 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C27 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C25 CONECT C06 3 C05 N07 C23 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C21 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C11 O15 C17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C17 3 C14 O18 C20 CONECT O18 2 C17 C19 CONECT C19 4 O18 H191 H192 H193 CONECT C20 3 C09 C17 H20 CONECT C21 3 C08 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C06 N22 N24 CONECT N24 3 C23 H241 H242 CONECT C25 3 C05 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C03 C26 C28 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H26 1 C26 CONECT H30 1 O30 END HET 5R1 51 HETNAM 5R1 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me HETNAM 2 5R1 thoxybenzoic acid FORMUL 5R1 C21 H21 N3 O6 RESIDUE 5RG 17 CONECT NAA 3 CAI HNAA HNAB CONECT OAB 2 CAH HOAB CONECT OAC 1 CAH CONECT FAD 1 CAJ CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAJ CAK HAG CONECT CAH 3 OAB OAC CAK CONECT CAI 3 NAA CAE CAK CONECT CAJ 3 FAD CAF CAG CONECT CAK 3 CAG CAH CAI CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HOAB 1 OAB END HET 5RG 17 HETNAM 5RG 2-amino-5-fluorobenzoic acid FORMUL 5RG C7 H6 F1 N1 O2 RESIDUE 5RM 38 CONECT O19 1 C4 CONECT C4 3 O19 O5 N3 CONECT O5 2 C4 C1 CONECT N3 3 C4 C2 H18 CONECT C2 4 N3 C1 H2 H19 CONECT C1 4 O5 C2 C18 C6 CONECT C18 4 C1 H181 H182 H183 CONECT C6 3 C1 C7 C17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C12 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C12 3 C9 C17 O13 CONECT C17 3 C6 C12 H17 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H17 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 N3 CONECT H19 1 C2 END HET 5RM 38 HETSYN 5RM (R)-MESOPRAM HETNAM 5RM (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazoli HETNAM 2 5RM din-2-one FORMUL 5RM C14 H19 N1 O4 RESIDUE 5RP 25 CONECT C2 4 C3 O1 H21 H22 CONECT C3 3 C2 C5 O4 CONECT C5 4 C3 O13 C6 H5 CONECT O13 2 C5 H13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 H14 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 P9 CONECT P9 4 O8 O12 O11 O10 CONECT O12 1 P9 CONECT O11 2 P9 H11 CONECT O10 2 P9 H10 CONECT O4 1 C3 CONECT O1 2 C2 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H11 1 O11 xxCONECT H10 1 O10 CONECT HO1 1 O1 END HET 5RP 25 HETNAM 5RP RIBULOSE-5-PHOSPHATE FORMUL 5RP C5 H11 O8 P1 RESIDUE 5SA 108 CONECT CR1 4 CR2 OR1 OR5 HR1 CONECT CR2 4 CR1 CR3 OR2 HR2 CONECT CR3 4 CR2 CR4 OR3 HR3 CONECT CR4 4 CR3 CR5 OR4 HR4 CONECT CR5 4 CR4 CR6 OR5 HR5 CONECT CR6 4 CR5 OR6 HR61 HR62 CONECT OR1 2 CR1 H6 CONECT OR2 2 CR2 H5 CONECT OR3 2 CR3 H4 CONECT OR4 2 CR4 CV1 CONECT OR5 2 CR1 CR5 CONECT OR6 2 CR6 HR6 CONECT CV1 4 OR4 CV2 OV5 HV1 CONECT CV2 4 CV1 CV3 OV2 HV2 CONECT CV3 4 CV2 CV4 OV3 HV3 CONECT CV4 4 CV3 CV5 NV4 H1 CONECT CV5 4 CV4 CV6 OV5 HV5 CONECT CV6 4 CV5 HV61 HV62 HV63 CONECT OV2 2 CV2 H3 CONECT OV3 2 CV3 H2 CONECT NV4 3 CV4 CY1 HV4 CONECT OV5 2 CV1 CV5 CONECT CQ1 4 CQ2 OQ5 OY4 HQ1 CONECT CQ2 4 CQ1 CQ3 OQ2 HQ2 CONECT CQ3 4 CQ2 CQ4 OQ3 HQ3 CONECT CQ4 4 CQ3 CQ5 OQ4 HQ4 CONECT CQ5 4 CQ4 CQ6 OQ5 HQ5 CONECT CQ6 4 CQ5 OQ6 HQ61 HQ62 CONECT OQ2 2 CQ2 H13 CONECT OQ3 2 CQ3 H12 CONECT OQ4 2 CQ4 CW1 CONECT OQ5 2 CQ1 CQ5 CONECT OQ6 2 CQ6 HQ6 CONECT CW1 4 OQ4 CW2 OW5 HW1 CONECT CW2 4 CW1 CW3 OW2 HW2 CONECT CW3 4 CW2 CW4 OW3 HW3 CONECT CW4 4 CW3 CW5 OW4 HW4 CONECT CW5 4 CW4 CW6 OW5 HW5 CONECT CW6 4 CW5 OW6 HW61 HW62 CONECT OW2 2 CW2 H11 CONECT OW3 2 CW3 H10 CONECT OW4 2 CW4 H9 CONECT OW5 2 CW1 CW5 CONECT OW6 2 CW6 HW6 CONECT CY1 4 NV4 CY2 CY6 HY1 CONECT CY2 4 CY1 OY2 CY3 HY2 CONECT OY2 2 CY2 H7 CONECT CY3 4 CY2 OY3 CY4 HY3 CONECT OY3 2 CY3 H8 CONECT CY4 4 CY3 OY4 CY5 HY4 CONECT OY4 2 CQ1 CY4 CONECT CY5 3 CY4 CY6 CY7 CONECT CY6 3 CY1 CY5 HY6 CONECT CY7 4 CY5 OY7 HY71 HY72 CONECT OY7 2 CY7 HY7 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT H6 1 OR1 CONECT H5 1 OR2 CONECT H4 1 OR3 CONECT HR6 1 OR6 CONECT HV1 1 CV1 CONECT HV2 1 CV2 CONECT HV3 1 CV3 CONECT H1 1 CV4 CONECT HV5 1 CV5 CONECT HV61 1 CV6 CONECT HV62 1 CV6 CONECT HV63 1 CV6 CONECT H3 1 OV2 CONECT H2 1 OV3 CONECT HV4 1 NV4 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ5 1 CQ5 CONECT HQ61 1 CQ6 CONECT HQ62 1 CQ6 CONECT H13 1 OQ2 CONECT H12 1 OQ3 CONECT HQ6 1 OQ6 CONECT HW1 1 CW1 CONECT HW2 1 CW2 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW61 1 CW6 CONECT HW62 1 CW6 CONECT H11 1 OW2 CONECT H10 1 OW3 CONECT H9 1 OW4 CONECT HW6 1 OW6 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT H7 1 OY2 CONECT HY3 1 CY3 CONECT H8 1 OY3 CONECT HY4 1 CY4 CONECT HY6 1 CY6 CONECT HY71 1 CY7 CONECT HY72 1 CY7 CONECT HY7 1 OY7 END HET 5SA 108 HETSYN 5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANO HETSYN 2 5SA SYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3- HETSYN 3 5SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HE HETSYN 4 5SA XOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE HETNAM 5SA ACARBOSE DERIVED PENTASACCHARIDE FORMUL 5SA C31 H53 N1 O23 RESIDUE 5SC 42 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 O26 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT C25 4 C19 H251 H252 H253 CONECT O26 1 N15 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 5SC 42 HETNAM 5SC 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino HETNAM 2 5SC )methyl)pyridine 1-oxide FORMUL 5SC C19 H16 Br1 N5 O1 RESIDUE 5SD 49 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 5SD 49 HETNAM 5SD 5ALPHA-ANDROSTAN-3,17-DIONE FORMUL 5SD C19 H28 O2 RESIDUE 5SE 38 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 SE5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CA5 4 SE5 HA5 HA5A HA5B CONECT SE5 2 C5 CA5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HA5B 1 CA5 CONECT OP1 1 P END HET 5SE 38 HETNAM 5SE 2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosp HETNAM 2 5SE hate) FORMUL 5SE C10 H16 N3 O7 P1 Se1 RESIDUE 5SI 52 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C37 CONECT C5 3 C4 C6 C40 CONECT C6 3 N1 C5 S36 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT S36 1 C6 CONECT C37 3 C4 C38 H37 CONECT C38 3 C37 C39 C41 CONECT C39 3 C38 C40 H39 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 3 C5 C39 H40 CONECT C41 4 C38 H41 H41A H41B CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H37 1 C37 CONECT H39 1 C39 xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 5SI 52 HETNAM 5SI 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p HETNAM 2 5SI hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 5SI }-6-methylisoquinoline-1(2H)-thione FORMUL 5SI C15 H20 N1 O12 P3 S1 RESIDUE 5SP 25 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 3 C2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 O13 H5 CONECT C6 4 C5 C7 O14 H6 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 P9 CONECT P9 4 O8 O10 O11 O12 CONECT O10 1 P9 CONECT O11 2 P9 HO11 CONECT O12 2 P9 HO12 CONECT O13 2 C5 HO13 CONECT O14 2 C6 HO14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HO11 1 O11 xxCONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET 5SP 25 HETSYN 5SP D-xylulose 5-phosphate HETNAM 5SP 5-O-phosphono-D-xylulose FORMUL 5SP C5 H11 O8 P1 RESIDUE 5TF 43 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N24 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 N23 CONECT N9 2 C8 N10 CONECT N10 2 N9 C11 CONECT C11 3 N10 C12 N23 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 C22 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C17 C21 CONECT N23 3 C8 C11 N24 CONECT N24 2 C5 N23 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 5TF 43 HETNAM 5TF (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopro HETNAM 2 5TF pyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine FORMUL 5TF C17 H19 N7 RESIDUE 5TN 62 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAQ HAP1 HAP2 CONECT CAQ 4 CAP OAT HAQ1 HAQ2 CONECT OAT 2 CAQ CAX CONECT CAX 3 OAT CAN CAZ CONECT CAN 3 CAX CBA HAN CONECT CBA 3 CAN CBC CBB CONECT CBC 4 CBA CAB CAC CAR CONECT CAB 4 CBC HAB1 HAB2 HAB3 CONECT CAC 4 CBC HAC1 HAC2 HAC3 CONECT CAR 4 CBC CAS HAR1 HAR2 CONECT CAS 4 CAR CBD HAS1 HAS2 CONECT CBD 4 CAS CAD CAE CBB CONECT CAD 4 CBD HAD1 HAD2 HAD3 CONECT CAE 4 CBD HAE1 HAE2 HAE3 CONECT CBB 3 CBA CBD CAO CONECT CAO 3 CBB CAZ HAO CONECT CAZ 3 CAX CAO CAY CONECT CAY 3 CAZ CAM CAW CONECT CAM 3 CAY CAV HAM CONECT CAW 3 CAY OAH CAL CONECT OAH 2 CAW HAH CONECT CAL 3 CAW CAK HAL CONECT CAK 3 CAL CAV HAK CONECT CAV 3 CAM CAK CAJ CONECT CAJ 3 CAV CAI HAJ CONECT CAI 3 CAJ CAU HAI CONECT CAU 3 CAI OAG OAF CONECT OAG 2 CAU HAG CONECT OAF 1 CAU CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 5TN 62 HETNAM 5TN (2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6, HETNAM 2 5TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID FORMUL 5TN C26 H32 O4 RESIDUE 5TP 31 CONECT N11 3 C21 C61 H2 CONECT C21 4 N11 C31 C1' H21 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C21 C2' H1'1 H1'2 CONECT C2' 4 C1' C2'1 H2'1 H2'2 CONECT S1 2 C52 C22 CONECT O2 1C2'1 CONECT C52 3 S1 C42 H5 CONECT C22 3 S1 C2'1 N3 CONECT C2'1 3 C2' O2 C22 CONECT C42 3 C52 N3 H43 CONECT N3 2 C22 C42 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C52 CONECT H43 1 C42 CONECT H2 1 N11 END HET 5TP 31 HETNAM 5TP 3-[(2R)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-on HETNAM 2 5TP e FORMUL 5TP C11 H16 N2 O1 S1 RESIDUE 5TS 19 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 C3 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C7 CONECT C3 3 O1 C2 C4 CONECT C4 3 C1 C3 H4 CONECT C5 3 S1 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 OXT CONECT O9 1 S8 CONECT O10 1 S8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT OXT 2 S8 HXT CONECT HXT 1 OXT END HET 5TS 19 HETNAM 5TS 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid FORMUL 5TS C7 H5 N1 O4 S2 RESIDUE 5UA 34 CONECT OP1 2 C6' HP1 CONECT O5' 2 C5' C6' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' HO3' CONECT C6' 3 OP1 O5' OP3 CONECT OP3 1 C6' CONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 CONECT HO3' 1 O3' END HET 5UA 34 HETNAM 5UA 5'-O-CARBOXY-2'-DEOXYADENOSINE FORMUL 5UA C11 H13 N5 O5 RESIDUE 5UD 29 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET 5UD 29 HETNAM 5UD 5-FLUOROURIDINE FORMUL 5UD C9 H11 F1 N2 O6 RESIDUE 5UM 31 CONECT C01 3 S01 C02 C06 CONECT F01 1 C03 CONECT N01 3 S01 HN01 HN0A CONECT O01 1 S01 CONECT S01 4 C01 N01 O01 O02 CONECT C02 3 C01 C03 H02 CONECT O02 1 S01 CONECT C03 3 F01 C02 C04 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C04 C08 HN07 CONECT C08 3 N07 O08 C09 CONECT O08 1 C08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT S14 2 C10 C13 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN07 1 N07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 5UM 31 HETNAM 5UM N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetami HETNAM 2 5UM de FORMUL 5UM C12 H11 F1 N2 O3 S2 RESIDUE 5UN 31 CONECT C01 3 S01 C02 C06 CONECT N01 3 S01 HN01 HN0A CONECT O01 1 S01 CONECT S01 4 C01 N01 O01 O02 CONECT C02 3 C01 C03 H02 CONECT O02 1 S01 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C04 C08 HN07 CONECT C08 3 N07 O08 C09 CONECT O08 1 C08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT S14 2 C10 C13 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN07 1 N07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 5UN 31 HETNAM 5UN N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide FORMUL 5UN C12 H12 N2 O3 S2 RESIDUE 5WA 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N1E CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N1F CONECT C5 3 C4 C6 C1H CONECT C6 3 N1 C5 C1D CONECT C1A 4 O1N H1A H1AA H1AB CONECT C1B 4 O1O H1B H1BA H1BB CONECT C1C 4 O1P H1C H1CA H1CB CONECT C1D 4 C6 H1D H1DA H1DB CONECT N1E 3 C2 HN1E HN1A CONECT N1F 3 C4 HN1F HN1B CONECT O1G 2 C1Y HO1G CONECT C1H 2 C5 C1I CONECT C1I 2 C1H C1Y CONECT C1J 3 C1U C1V H1J CONECT C1K 3 C1U C1W H1K CONECT O1N 2 C1A C1V CONECT O1O 2 C1B C1W CONECT O1P 2 C1C C1X CONECT C1U 3 C1J C1K C1Y CONECT C1V 3 C1J O1N C1X CONECT C1W 3 C1K O1O C1X CONECT C1X 3 O1P C1V C1W CONECT C1Y 4 O1G C1I C1U H1Y CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT HN1E 1 N1E CONECT HN1A 1 N1E CONECT HN1F 1 N1F CONECT HN1B 1 N1F CONECT HO1G 1 O1G CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1Y 1 C1Y END HET 5WA 45 HETSYN 5WA (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl) HETSYN 2 5WA prop-1-ynyl)-6-methylpyrimidine HETNAM 5WA (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr HETNAM 2 5WA imethoxyphenyl)prop-2-yn-1-ol FORMUL 5WA C17 H20 N4 O4 RESIDUE 5WB 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N1F CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N1G CONECT C5 3 C4 C6 C1H CONECT C6 3 N1 C5 C1E CONECT C1A 4 O1N H1A H1AA H1AB CONECT C1B 4 O1O H1B H1BA H1BB CONECT C1C 4 O1P H1C H1CA H1CB CONECT C1D 4 O1Q H1D H1DA H1DB CONECT C1E 4 C6 H1E H1EA H1EB CONECT N1F 3 C2 HN1F HN1A CONECT N1G 3 C4 HN1G HN1B CONECT C1H 2 C5 C1I CONECT C1I 2 C1H C1Z CONECT C1J 3 C1U C1W H1J CONECT C1K 3 C1U C1X H1K CONECT O1N 2 C1A C1W CONECT O1O 2 C1B C1X CONECT O1P 2 C1C C1Y CONECT O1Q 2 C1D C1Z CONECT C1U 3 C1J C1K C1Z CONECT C1W 3 C1J O1N C1Y CONECT C1X 3 C1K O1O C1Y CONECT C1Y 3 O1P C1W C1X CONECT C1Z 4 C1I O1Q C1U H1Z CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT H1EB 1 C1E CONECT HN1F 1 N1F CONECT HN1A 1 N1F CONECT HN1G 1 N1G CONECT HN1B 1 N1G CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1Z 1 C1Z END HET 5WB 48 HETSYN 5WB (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl) HETSYN 2 5WB prop-1-ynyl)-6-methylpyrimidine HETNAM 5WB 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1 HETNAM 2 5WB -yl]-6-methylpyrimidine-2,4-diamine FORMUL 5WB C18 H22 N4 O4 RESIDUE 5X 45 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11A H12 CONECT C2 3 C1 C3 C4 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT C3 3 C2 C5 H3 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 C3 C6 C8 CONECT C6 3 C5 C11 H6 CONECT C8 3 C5 C10 H8 CONECT C10 3 C8 C13 H10 CONECT C11 3 C6 C13 H11 CONECT C13 3 C10 C11 H13 CONECT H22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET 5X 45 HETNAM 5X 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)- HETNAM 2 5X 4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5X C19 H18 N2 O3 S3 RESIDUE 5Y0 40 CONECT C13 3 C14 C18 N9 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 I20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 F19 CONECT N9 3 C13 C5 H9 CONECT C5 3 N9 C6 C4 CONECT C6 3 C5 C1 C10 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F8 CONECT C4 3 C5 C3 F7 CONECT C10 3 C6 N12 O11 CONECT N12 3 C10 O21 H12 CONECT O11 1 C10 CONECT O21 2 N12 C22 CONECT C22 4 O21 C25 H221 H222 CONECT C24 4 O23 C25 H241 H242 CONECT O26 2 C25 H26 CONECT O23 2 C24 H23 CONECT C25 4 C22 C24 O26 H25 CONECT I20 1 C16 CONECT F19 1 C18 CONECT F7 1 C4 CONECT F8 1 C3 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H9 1 N9 CONECT H15 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H23 1 O23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 O26 END HET 5Y0 40 HETSYN 5Y0 N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IO HETSYN 2 5Y0 DOPHENYL)AMINO]BENZAMIDE HETNAM 5Y0 N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2- HETNAM 2 5Y0 [(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide FORMUL 5Y0 C16 H14 F3 I1 N2 O4 RESIDUE 5YI 77 CONECT C12 4 C13 C11 H1 H2 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C08 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 3 C15 C17 H6 CONECT C21 4 C20 H8 H9 H10 CONECT C23 4 C24 S22 H11 H12 CONECT C24 4 C23 C27 C26 O03 CONECT C29 4 C27 H13 H14 H15 CONECT C27 4 C24 C29 H16 H17 CONECT C26 4 C24 C28 H18 H19 CONECT C28 4 C26 H20 H21 H22 CONECT O03 2 C24 H23 CONECT S22 2 C23 C20 CONECT C20 4 C21 S22 C17 H24 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H26 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C08 H31 H32 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H33 CONECT C06 3 C07 C05 H34 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H35 H36 CONECT C01 4 C10 O01 C02 H37 CONECT O01 2 C01 H38 CONECT C04 4 C05 C03 H39 H40 CONECT C03 4 C04 O02 C02 H41 CONECT O02 2 C03 H42 CONECT C02 3 C01 C03 C30 CONECT C30 3 C02 C31 H43 CONECT C31 4 C30 O04 H44 H45 CONECT O04 2 C31 H46 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O03 CONECT H24 1 C20 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C09 CONECT H33 1 C07 CONECT H34 1 C06 CONECT H35 1 C10 CONECT H36 1 C10 CONECT H37 1 C01 CONECT H38 1 O01 CONECT H39 1 C04 CONECT H40 1 C04 CONECT H41 1 C03 CONECT H42 1 O02 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C31 CONECT H46 1 O04 END HET 5YI 77 HETNAM 5YI (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su HETNAM 2 5YI lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5, HETNAM 3 5YI 7,16-triene-1,3-diol FORMUL 5YI C28 H44 O4 S1 RESIDUE 5YL 53 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P C17 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT C17 4 P C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C5 H131 H132 CONECT C5 3 C13 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H91 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H101 CONECT O10 2 C10 H10O CONECT C11 4 C10 O11 C12 H111 CONECT O11 2 C11 H11O CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 H12O xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT H10O 1 O10 CONECT H111 1 C11 CONECT H11O 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12O 1 O12 END HET 5YL 53 HETNAM 5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PEN HETNAM 2 5YL TYL-1-PHOSPHONIC ACID FORMUL 5YL C14 H26 N3 O9 P1 RESIDUE 5Z5 39 CONECT C17 4 N3 H171 H172 H173 CONECT N3 3 C17 C16 H3 CONECT C16 3 N3 O2 C12 CONECT O2 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C13 3 C12 C15 N2 CONECT C15 4 C13 H151 H152 H153 CONECT N2 3 C13 C10 H2 CONECT C10 3 C11 N2 C9 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 C5 C8 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C6 HB CONECT C6 3 C5 C3 N1 CONECT N1 3 C6 C8 H1 CONECT C8 3 C7 N1 O1 CONECT O1 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2 1 N2 CONECT H9 1 C9 CONECT H4 1 C4 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H1 1 N1 END HET 5Z5 39 HETNAM 5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M HETNAM 2 5Z5 ETHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3 HETNAM 3 5Z5 -CARBOXAMIDE FORMUL 5Z5 C17 H16 Cl1 N3 O2 RESIDUE 5ZA 45 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 H261 H262 CONECT C14 3 C22 N13 N15 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 C16 CONECT C11 3 C12 C7 H11 CONECT C7 3 C11 C8 C1 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N10 C1 CONECT N10 3 C2 H101 H102 CONECT C1 3 C7 C6 C2 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C14 C16 C18 CONECT C18 4 N15 C19 H181 H182 CONECT C19 3 C18 O21 OXT CONECT O21 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT OXT 2 C19 HXT CONECT HXT 1 OXT END HET 5ZA 45 HETNAM 5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H HETNAM 2 5ZA -INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4 HETNAM 3 5ZA H-IMIDAZOL-4-ONE FORMUL 5ZA C17 H19 N5 O4 RESIDUE 600 100 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 N66 C71 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT C76 4 O77 H761 H762 H763 CONECT O77 2 C76 C71 CONECT C71 4 C67 O77 C72 H71 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 C75 H73 CONECT C74 4 C73 H741 H742 H743 CONECT C75 4 C73 H751 H752 H753 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 xxCONECT H56 1 O56 xxCONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H69 1 C69 xxCONECT H80 1 O80 xxCONECT H81 1 O81 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H71 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H73 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 END HET 600 100 HETNAM 600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 600 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1 HETNAM 3 600 S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID FORMUL 600 C43 H42 F2 N4 O7 P2 RESIDUE 605 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F35 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F34 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C14 N15 H11 CONECT C14 3 C11 C17 C21 CONECT N15 3 C11 HN15 HN1A CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C26 3 C19 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C40 CONECT C31 3 C26 C30 H31 CONECT F34 1 C5 CONECT F35 1 C2 CONECT C40 3 C30 N41 O42 CONECT N41 3 C40 HN41 HN4A CONECT O42 1 C40 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN41 1 N41 CONECT HN4A 1 N41 END HET 605 44 HETNAM 605 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3 HETNAM 2 605 -carboxamide FORMUL 605 C21 H18 F2 N2 O1 RESIDUE 606 51 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 P24 H251 H252 CONECT P24 4 C25 O34 O35 C23 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT C23 4 P24 C1 H231 H232 CONECT C1 4 C23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 3 C10 H121 H122 CONECT N11 2 C10 HN11 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 xxCONECT HO35 1 O35 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN11 1 N11 END HET 606 51 HETNAM 606 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYD HETNAM 2 606 ROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID FORMUL 606 C19 H24 N3 O4 P1 RESIDUE 607 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B N2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N2B 3 C2B HN2A HN2B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN2A 1 N2B CONECT HN2B 1 N2B END HET 607 53 HETSYN 607 CRA_18607 HETNAM 607 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL- HETNAM 2 607 2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 607 C24 H19 N5 O5 2- RESIDUE 608 50 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O2 CONECT C16 3 N4 C17 H16 CONECT N4 2 C16 C9 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C8 C7 CONECT C8 3 C18 C9 H8 CONECT C9 3 N4 C8 H9 CONECT C19 3 C20 C23 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N3 H22 CONECT N3 2 C22 C23 CONECT C23 3 C19 N3 N1 CONECT N1 3 C23 C7 HN1 CONECT C7 4 C18 N1 H71 H72 CONECT C24 3 C19 N2 O1 CONECT N2 3 C12 C24 HN2 CONECT O1 1 C24 CONECT O2 2 C15 C5 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET 608 50 HETNAM 608 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicoti HETNAM 2 608 namide FORMUL 608 C24 H20 N4 O2 RESIDUE 609 34 CONECT CAW 3 CAR CAS CAT CONECT CAR 3 CAW CAI CAO CONECT CAI 3 CAR CAF HAI CONECT CAF 3 CAI CAJ HAF CONECT CAJ 3 CAF CAS HAJ CONECT CAS 3 CAW CAJ CAP CONECT CAP 3 CAS OAB NAX CONECT OAB 1 CAP CONECT NAX 3 CAP CAU CAV CONECT CAU 3 NAX CAK CAQ CONECT CAK 3 CAU CAE HAK CONECT CAE 3 CAK CAD HAE CONECT CAD 3 CAE CAH HAD CONECT CAH 3 CAD CAQ HAH CONECT CAQ 3 CAU CAH NAM CONECT NAM 2 CAQ CAV CONECT CAV 3 NAX NAM CAT CONECT CAT 3 CAW CAV CAL CONECT CAL 3 CAT CAG HAL CONECT CAG 3 CAL CAO HAG CONECT CAO 3 CAR CAG CAN CONECT CAN 3 CAO OAC OAA CONECT OAC 2 CAN HOAC CONECT OAA 1 CAN CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HOAC 1 OAC END HET 609 34 HETNAM 609 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carbo HETNAM 2 609 xylic acid FORMUL 609 C19 H10 N2 O3 RESIDUE 60K 37 CONECT S 4 C1 N1 O1 O2 CONECT C1 3 S C2 C15 CONECT N1 3 S HN1 HN1A CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C4 HN2 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C5 CONECT O3 1 C6 CONECT C4 3 N2 C3 C14 CONECT N4 3 C6 C7 HN4 CONECT O4 1 C11 CONECT C5 3 N3 C6 C13 CONECT O5 2 C11 HO5 CONECT C6 3 O3 N4 C5 CONECT C7 3 N4 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 O4 O5 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C5 C7 C12 CONECT C14 3 C4 C15 H14 CONECT C15 3 C1 C14 H15 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 60K 37 HETNAM 60K (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3 HETNAM 2 60K -dihydro-1H-indole-5-carboxylic acid FORMUL 60K C15 H12 N4 O5 S1 RESIDUE 610 51 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 N7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT N7 3 C3 C11 C28 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C13 H10 CONECT C11 3 N7 N12 H11 CONECT N12 2 C11 C29 CONECT C13 4 C10 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O25 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 O23 CONECT C18 3 C17 C19 O24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N22 CONECT C21 3 C16 C20 H21 CONECT N22 3 C20 O26 O27 CONECT O23 2 C17 HO23 CONECT O24 2 C18 HO24 CONECT O25 1 C15 CONECT O26 1 N22 CONECT O27 1 N22 CONECT C28 3 N7 C29 N33 CONECT C29 3 N12 C28 C30 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 N33 H32 CONECT N33 2 C28 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H32 1 C32 END HET 610 51 HETNAM 610 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxol HETNAM 2 610 an-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide FORMUL 610 C19 H18 N6 O8 RESIDUE 611 50 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 S7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT S7 2 C3 C11 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C12 H10 CONECT C11 3 S7 C27 C31 CONECT C12 4 C10 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 O24 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 O23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N21 CONECT C20 3 C15 C19 H20 CONECT N21 3 C19 O25 O26 CONECT O22 2 C16 HO22 CONECT O23 2 C17 HO23 CONECT O24 1 C14 CONECT O25 1 N21 CONECT O26 1 N21 CONECT C27 3 C11 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C11 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET 611 50 HETNAM 611 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsul HETNAM 2 611 fanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-be HETNAM 3 611 nzamide FORMUL 611 C19 H19 N3 O8 S1 RESIDUE 612 48 CONECT C1 4 C2 C6 S H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT S 2 C1 C7 CONECT C7 3 S C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI HF CONECT CH 4 CF HH HHA HHB CONECT CI 4 CF HI HIA HIB CONECT C11 3 C12 O11 N10 CONECT O11 1 C11 CONECT N8 3 C7 C9 CA CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C11 C9 HN10 CONECT CA 4 N8 OB HA HAA CONECT OB 2 CA CC CONECT CC 4 OB CD HC HCA CONECT CD 4 CC HD HDA HDB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HF 1 CF CONECT HH 1 CH CONECT HHA 1 CH CONECT HHB 1 CH CONECT HI 1 CI CONECT HIA 1 CI CONECT HIB 1 CI CONECT HN10 1 N10 CONECT HA 1 CA CONECT HAA 1 CA CONECT HC 1 CC CONECT HCA 1 CC CONECT HD 1 CD CONECT HDA 1 CD CONECT HDB 1 CD END HET 612 48 HETSYN 612 TNK-6123 HETNAM 612 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethy HETNAM 2 612 l)pyrimidine-2,4(1H,3H)-dione FORMUL 612 C16 H26 N2 O3 S1 RESIDUE 613 31 CONECT C1 3 C2 C6 H1 CONECT N1 3 C6 C7 C10 CONECT CL1 1 C3 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 C11 CONECT C3 3 CL1 C2 C4 CONECT N3 2 C11 HN3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C11 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N1 C5 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 N2 C7 H8 H8A CONECT C9 4 N2 C10 H9 H9A CONECT C10 4 N1 C9 H10 H10A CONECT C11 3 N2 N3 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET 613 31 HETNAM 613 4-(4-chlorophenyl)piperazine-1-carboximidamide FORMUL 613 C11 H15 Cl1 N4 RESIDUE 614 63 CONECT N1 2 N2 C3 CONECT N2 3 N1 C4 C16 CONECT C3 3 N1 C6 N8 CONECT C4 3 N2 C5 O18 CONECT C5 3 C4 C6 C17 CONECT C6 3 C3 C5 C15 CONECT C7 3 N8 N9 C10 CONECT N8 3 C3 C7 HN8 CONECT N9 3 C7 N11 HN9 CONECT C10 3 C7 C12 H10 CONECT N11 2 N9 C12 CONECT C12 3 C10 N11 C32 CONECT N13 3 C20 C22 C23 CONECT N14 3 C24 C25 C29 CONECT C15 3 C6 C26 H15 CONECT C16 4 N2 C27 C28 H16 CONECT C17 3 C5 C19 H17 CONECT O18 1 C4 CONECT C19 3 C17 C20 C26 CONECT C20 4 N13 C19 H20 H20A CONECT O21 2 C30 C31 CONECT C22 4 N13 C25 H22 H22A CONECT C23 4 N13 C24 H23 H23A CONECT C24 4 N14 C23 H24 H24A CONECT C25 4 N14 C22 H25 H25A CONECT C26 3 C15 C19 H26 CONECT C27 4 C16 C30 H27 H27A CONECT C28 4 C16 C31 H28 H28A CONECT C29 4 N14 H29 H29A H29B CONECT C30 4 O21 C27 H30 H30A CONECT C31 4 O21 C28 H31 H31A CONECT C32 4 C12 H32 H32A H32B CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HN9 1 N9 END HET 614 63 HETNAM 614 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyra HETNAM 2 614 zol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin- HETNAM 3 614 1(2H)-one FORMUL 614 C23 H31 N7 O2 RESIDUE 615 60 CONECT C7 3 C8 O3 C6 CONECT C27 3 C28 C26 H27 CONECT C17 3 C16 C18 H17 CONECT C1 3 O1 C22 N3 CONECT C8 3 C7 C9 H8 CONECT N2 3 C3 O4 HN2 CONECT O2 1 C3 CONECT O1 1 C1 CONECT C3 3 N2 O2 C21 CONECT C28 3 C27 C20 H28 CONECT C26 3 C27 C25 H26 CONECT N1 2 C12 C14 CONECT C2 4 C4 C22 H2 H2A CONECT O3 2 C7 C10 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C4 H9 CONECT C10 4 O3 C11 H10 H10A CONECT C11 3 C10 C13 C15 CONECT C12 3 N1 C13 C20 CONECT C13 3 C11 C12 H13 CONECT C14 3 N1 C15 C19 CONECT C15 3 C11 C14 C16 CONECT C16 3 C17 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C28 C12 C24 CONECT C21 4 C3 C22 C23 H21 CONECT C22 4 C1 C2 C21 C23 CONECT C23 4 C21 C22 H23 H23A CONECT O4 2 N2 HO4 CONECT N3 3 C1 HN3 HN3A CONECT C24 3 C20 C25 H24 CONECT C25 3 C26 C24 H25 CONECT H27 1 C27 CONECT H17 1 C17 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H24 1 C24 CONECT H25 1 C25 END HET 615 60 HETNAM 615 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)metho HETNAM 2 615 xy]benzyl}cyclopropane-1,2-dicarboxamide FORMUL 615 C28 H25 N3 O4 RESIDUE 616 60 CONECT O5 1 C30 CONECT C30 3 O5 C7 H30C CONECT C7 4 C30 C27 C8 HC7 CONECT C27 4 C7 C17 C1 H27C CONECT C17 4 C27 H171 H172 H173 CONECT C1 4 C27 HC11 HC12 HC13 CONECT C8 4 C7 C29 N1 HC8 CONECT C29 4 C8 N2 C28 H29C CONECT N2 3 C29 S1 HN2 CONECT S1 4 N2 O2 O1 C3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C3 4 S1 HC31 HC32 HC33 CONECT C28 4 C29 C26 H281 H282 CONECT C26 4 C28 N1 H261 H262 CONECT N1 3 C8 C26 C2 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 4 C5 N49 HC61 HC62 CONECT N49 3 C6 C50 C48 CONECT C50 4 N49 C45 H501 H502 CONECT C45 4 C50 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 N49 C47 H481 H482 CONECT H30C 1 C30 CONECT HC7 1 C7 CONECT H27C 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC8 1 C8 CONECT H29C 1 C29 CONECT HN2 1 N2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET 616 60 HETNAM 616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT HETNAM 2 616 -2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE FORMUL 616 C19 H33 N3 O4 S1 RESIDUE 617 33 CONECT C7 3 O2 O1 C5 CONECT C1 3 C2 C6 H1 CONECT C8 3 N1 O3 C9 CONECT O2 2 C7 HO2 CONECT O1 1 C7 CONECT C3 3 C2 C4 H3 CONECT N1 3 C8 C4 HN1 CONECT C2 3 C1 C3 H2 CONECT O3 1 C8 CONECT C4 3 C3 N1 C5 CONECT C5 3 C7 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 3 O4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT CL1 1 C13 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 617 33 HETSYN 617 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID HETNAM 617 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID FORMUL 617 C15 H12 Cl1 N1 O4 RESIDUE 618 67 CONECT O6 1 C5 CONECT C5 3 O6 C3 N7 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H11A H12 H13A CONECT C4 4 C3 H41 H42 H43 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C14 H8 CONECT C9 3 C8 O15 N10 CONECT O15 1 C9 CONECT C14 3 C8 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 S16 H11 CONECT N10 3 C9 C11 C18 CONECT S16 2 C11 C17 CONECT C17 4 S16 C19 C20 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C18 4 N10 C17 C21 H18 CONECT C21 3 C18 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 N28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C29 N27 CONECT C29 4 C26 H291 H292 H293 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C30 CONECT C30 3 N28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 618 67 HETNAM 618 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N HETNAM 2 618 -(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A HETNAM 3 618 -HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE FORMUL 618 C25 H32 N6 O3 S1 RESIDUE 619 67 CONECT F30 1 C29 CONECT C29 3 F30 C26 C28 CONECT C26 3 C29 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 C22 CONECT C22 3 C24 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C33 H23 CONECT C33 3 C23 O34 C31 CONECT O34 2 C33 HO34 CONECT C31 3 C33 O32 C20 CONECT O32 2 C31 HO32 CONECT C20 3 C21 C31 C18 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C16 HN17 CONECT C16 4 N17 C15 H16 H16A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C6 H14 CONECT C6 4 C14 C4 O13 H6 CONECT C4 4 C6 O5 C2 H4 CONECT O5 2 C4 HO5 CONECT C2 4 C4 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT O13 2 C6 C1 CONECT C1 4 C2 O13 N10 H1 CONECT N10 3 C1 C9 C11 CONECT C9 3 N10 N8 H9 CONECT C11 3 N10 N40 C12 CONECT N40 2 C11 C39 CONECT C39 3 N40 N38 H39 CONECT N38 2 C39 C35 CONECT C35 3 N38 C12 N7 CONECT C12 3 C11 C35 N8 CONECT N8 2 C9 C12 CONECT N7 3 C35 C36 HN7 CONECT C36 4 N7 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO32 1 O32 CONECT HN17 1 N17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H39 1 C39 CONECT HN7 1 N7 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET 619 67 HETNAM 619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4- HETNAM 2 619 dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2 HETNAM 3 619 ,3-dihydroxy-benzamide FORMUL 619 C27 H27 F1 N6 O6 RESIDUE 61E 58 CONECT C26 4 N3 H26 H26A H26B CONECT N3 3 C26 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 O4 H22 H22A CONECT O4 2 C22 C20 CONECT C20 3 O4 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C16 C13 CONECT C16 3 C18 C15 N2 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 N2 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C13 3 C15 C14 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C4 C6 C2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 CL1 CONECT CL1 1 C8 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 61E 58 HETNAM 61E 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydro HETNAM 2 61E xy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione FORMUL 61E C26 H24 Cl1 N3 O4 RESIDUE 61K 51 CONECT N1 3 CAL CAM HN1 CONECT S1 4 N6 OAD OAE CBA CONECT N2 2 CAL CAZ CONECT N3 3 CAO CAW HN3 CONECT N4 3 CBB CBD HN4 CONECT N5 2 N8 CBC CONECT N6 3 S1 HN6 HN6A CONECT N8 3 N5 CAX HN8 CONECT OAB 1 CAW CONECT OAC 1 CBB CONECT OAD 1 S1 CONECT OAE 1 S1 CONECT CAF 3 CAH CAX HAF CONECT CAG 3 CAI CAX HAG CONECT CAH 3 CAF CBA HAH CONECT CAI 3 CAG CBA HAI CONECT CAJ 3 CAK CAY HAJ CONECT CAK 3 CAJ CBD HAK CONECT CAL 3 N1 N2 HAL CONECT CAM 3 N1 CAZ HAM CONECT CAN 3 CAY CBE HAN CONECT CAO 4 N3 CAP HAO HAOA CONECT CAP 4 CAO CAZ HAP HAPA CONECT CAW 3 N3 OAB CAY CONECT CAX 3 N8 CAF CAG CONECT CAY 3 CAJ CAN CAW CONECT CAZ 3 N2 CAM CAP CONECT CBA 3 S1 CAH CAI CONECT CBB 3 N4 OAC CBC CONECT CBC 3 N5 CBB CBE CONECT CBD 3 N4 CAK CBE CONECT CBE 3 CAN CBC CBD CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN8 1 N8 CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HN1 1 N1 END HET 61K 51 HETNAM 61K (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfam HETNAM 2 61K oylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carb HETNAM 3 61K oxamide FORMUL 61K C20 H19 N7 O4 S1 RESIDUE 61N 22 CONECT O20 2 C11 H1 CONECT C11 3 O20 O21 C6 CONECT O21 1 C11 CONECT C6 3 C11 C10 C9 CONECT C10 3 C6 C5 C1 CONECT C5 3 C10 C4 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C10 C2 C8 CONECT C8 3 C1 C7 H6 CONECT C7 3 C8 C9 H7 CONECT C9 3 C6 C7 H8 CONECT H1 1 O20 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 O2 CONECT H5 1 C2 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C9 END HET 61N 22 HETSYN 61N 6-HYDROXY-1-NAPHTHOIC ACID HETNAM 61N 6-hydroxynaphthalene-1-carboxylic acid FORMUL 61N C11 H8 O3 RESIDUE 61X 47 CONECT C1 4 S1 H1 H1A H1B CONECT F1 1 C23 CONECT N1 2 C16 C17 CONECT O1 1 S1 CONECT S1 4 C1 O1 C2 O2 CONECT C2 3 S1 C3 C7 CONECT F2 1 C23 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT F3 1 C23 CONECT O3 2 C6 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O3 C5 C7 CONECT C7 3 C2 C6 H7 CONECT C8 3 O3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 N1 C15 H16 CONECT C17 3 N1 C18 C22 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 C23 CONECT C23 4 F1 F2 F3 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 61X 47 HETNAM 61X 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromet HETNAM 2 61X hyl)quinoline FORMUL 61X C23 H16 F3 N1 O3 S1 RESIDUE 621 48 CONECT CAT 3 OAV CAU NAS CONECT OAV 1 CAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT NAS 3 CAT CAQ HNAS CONECT CAQ 4 NAS CAP HAQ HAQA CONECT CAP 3 CAQ OAR NAM CONECT OAR 1 CAP CONECT NAM 3 CAP CAK HNAM CONECT CAK 4 NAM CAJ CAN HAK CONECT CAJ 3 CAK OAL N CONECT OAL 1 CAJ CONECT CAN 4 CAK OAO HAN HANA CONECT OAO 2 CAN HOAO CONECT C 3 O CA CAC CONECT N 3 CAJ CA HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CAC 4 C OXT HAC HACA CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OXT 2 CAC HXT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HNAS 1 NAS CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAM 1 NAM CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HOAO 1 OAO CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HXT 1 OXT END HET 621 48 HETNAM 621 N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3- HETNAM 2 621 yl]-L-serinamide FORMUL 621 C14 H25 N3 O6 RESIDUE 623 47 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 F3 C4 CONECT F3 1 C3 CONECT C4 3 C3 N5 O1 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O2 CONECT C7 4 C2 H51 H52 H53 CONECT O1 2 C4 C11 CONECT O2 2 C6 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C23 N21 N22 CONECT N21 2 C27 H21 CONECT N22 3 C27 H221 H222 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT HN5 1 N5 CONECT H51 1 C7 CONECT H52 1 C7 CONECT H53 1 C7 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 END HET 623 47 HETSYN 623 ZK-805623 HETNAM 623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS HETNAM 2 623 (BENZENECARBOXIMIDAMIDE) FORMUL 623 C20 H18 F2 N5 O2 1+ RESIDUE 624 66 CONECT CX 3 CY CZ OX CONECT CY 4 CX N02 C06 HY CONECT CZ 3 CX N45 S48 CONECT OX 1 CX CONECT N02 3 CY C18 H02 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 H111 H112 CONECT NP2 2 C10 HP2 CONECT C18 3 N02 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 3 N21 C23 O27 CONECT C23 3 C22 C24 N28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N21 N25 C33 CONECT O27 1 C22 CONECT N28 3 C23 C30 H28 CONECT C30 4 N28 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C33 3 C26 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 CL1 CONECT C37 3 C36 C38 CL2 CONECT C38 3 C33 C37 H38 CONECT CL1 1 C36 CONECT CL2 1 C37 CONECT N45 2 CZ C46 CONECT C46 3 N45 C47 H46 CONECT C47 3 C46 S48 H47 CONECT S48 2 CZ C47 CONECT HY 1 CY CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HP2 1 NP2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H46 1 C46 CONECT H47 1 C47 END HET 624 66 HETNAM 624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIM HETNAM 2 624 IDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDIN HETNAM 3 624 OPENTAN-2-YL)ACETAMIDE FORMUL 624 C24 H28 Cl2 N8 O3 S1 RESIDUE 625 55 CONECT C1 2 N1 C23 CONECT N1 1 C1 CONECT O1 2 C17 C26 CONECT CL1 1 C18 CONECT C2 3 C3 C5 H2 CONECT N2 2 C21 C22 CONECT C3 3 C2 C10 H3 CONECT N3 3 C19 C20 C24 CONECT C4 3 C13 C14 H4 CONECT N4 3 C22 HN4 HN4A CONECT C5 3 C2 C16 H5 CONECT C6 3 C8 C15 H6 CONECT C7 3 C9 C15 H7 CONECT C8 3 C6 C17 H8 CONECT C9 3 C7 C17 H9 CONECT C10 3 C3 C18 H10 CONECT C11 3 C12 C19 H11 CONECT C12 3 C11 C20 H12 CONECT C13 3 C4 C21 H13 CONECT C14 3 C4 C22 H14 CONECT C15 3 C6 C7 C19 CONECT C16 3 C5 C18 C20 CONECT C17 3 O1 C8 C9 CONECT C18 3 CL1 C10 C16 CONECT C19 3 N3 C11 C15 CONECT C20 3 N3 C12 C16 CONECT C21 3 N2 C13 C24 CONECT C22 3 N2 N4 C14 CONECT C23 4 C1 C25 H23 H23A CONECT C24 4 N3 C21 H24 H24A CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 O1 C25 H26 H26A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 625 55 HETNAM 625 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl HETNAM 2 625 )-1H-pyrrol-2-yl}phenoxy)butanenitrile FORMUL 625 C26 H23 Cl1 N4 O1 RESIDUE 626 56 CONECT C1 3 O2 N3 C32 CONECT O2 1 C1 CONECT N3 3 C1 C17 C18 CONECT N4 3 N6 C15 H4 CONECT C5 3 N6 N7 C16 CONECT N6 2 N4 C5 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 C9 O10 CONECT C9 3 C8 C11 C14 CONECT O10 1 C8 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C13 3 C14 C26 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 N4 C16 C18 CONECT C16 3 C5 C15 C17 CONECT C17 3 N3 C16 H17 CONECT C18 3 N3 C15 H18 CONECT N19 3 C20 C24 C26 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C25 4 N22 H251 H252 H253 CONECT C26 3 C12 C13 N19 CONECT C27 3 C28 S29 H27 CONECT C28 3 C27 C30 H28 CONECT S29 2 C27 C31 CONECT C30 3 C28 C31 H30 CONECT C31 3 S29 C30 C32 CONECT C32 4 C1 C31 H321 H322 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 626 56 HETNAM 626 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-D HETNAM 2 626 IHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE FORMUL 626 C23 H24 N6 O2 S1 RESIDUE 627 61 CONECT N1 3 C15 C16 C25 CONECT N2 2 N4 C13 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 2 C3 C6 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 3 N1 C13 H16 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 C20 CONECT O26 1 C25 CONECT C27 3 C28 C29 C20 CONECT C28 3 C27 C31 H28 CONECT C29 3 C27 C33 H29 CONECT C31 3 C28 C35 H31 CONECT C33 3 C29 C35 H33 CONECT C20 4 C25 C27 O34 H20 CONECT C35 3 C31 C33 H35 CONECT C36 4 O34 H361 H362 H363 CONECT O34 2 C20 C36 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET 627 61 HETNAM 627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C] HETNAM 2 627 PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAM HETNAM 3 627 IDE FORMUL 627 C26 H26 N6 O3 RESIDUE 628 44 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 N3 C11 H10 CONECT C11 3 C10 N12 N35 CONECT N12 2 C4 C11 CONECT S1 4 C14 O34 N1 O1 CONECT C14 3 S1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N35 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 C24 O33 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 CL2 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 CL1 CONECT O33 1 C23 CONECT O34 1 S1 CONECT N35 3 C11 C17 H35 CONECT CL2 1 C25 CONECT CL1 1 C29 CONECT N1 3 S1 HN11 HN12 CONECT O1 1 S1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 N35 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 628 44 HETSYN 628 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE HETNAM 628 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]A HETNAM 2 628 MINO}BENZENESULFONAMIDE FORMUL 628 C20 H14 Cl2 N4 O3 S1 RESIDUE 629 54 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H23 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 H41 H42 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O32 2 C3 H32 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H32 1 O32 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H64 1 O64 CONECT H13 1 O13 END HET 629 54 HETSYN 629 SB-239629 HETNAM 629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5- HETNAM 2 629 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC HETNAM 3 629 ID FORMUL 629 C17 H25 N3 O9 RESIDUE 62A 60 CONECT CX 3 CY CZ OX CONECT CY 4 CX N1 C2 HY CONECT CZ 3 CX N27 S30 CONECT OX 1 CX CONECT N1 3 CY C9 HN1 CONECT C2 4 CY C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 HN71 HN72 CONECT N8 2 C6 HN8 CONECT C9 3 N1 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 N12 H111 H112 CONECT N12 3 C11 C13 C17 CONECT C13 3 N12 N14 C19 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 N18 CONECT C17 3 N12 C16 O26 CONECT N18 3 C16 H181 H182 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 H251 H252 H253 CONECT O26 1 C17 CONECT N27 2 CZ C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 S30 H29 CONECT S30 2 CZ C29 CONECT HY 1 CY CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 END HET 62A 60 HETNAM 62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUAN HETNAM 2 62A IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE FORMUL 62A C22 H26 N8 O3 S1 RESIDUE 62D 33 CONECT N1 3 C4 C3 HN1 CONECT N3 2 C4 C6 CONECT C4 3 N1 N3 N2 CONECT C5 4 N2 H5 H5A H5B CONECT C6 3 N3 C7 C3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 C9 CONECT C10 3 N4 N5 N6 CONECT C1 3 C8 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C6 C2 CONECT N2 3 C4 C5 HN2 CONECT C9 3 C8 O1 N4 CONECT O1 1 C9 CONECT N4 3 C10 C9 HN4 CONECT N5 3 C10 C11 HN5 CONECT C11 4 N5 C12 H11 H11A CONECT N6 2 C10 C1 CONECT C12 4 C11 H12 H12A H12B CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET 62D 33 HETNAM 62D 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4 HETNAM 2 62D ,5-g]quinazolin-8-one FORMUL 62D C12 H14 N6 O1 RESIDUE 62K 49 CONECT N1 2 N2 CAY CONECT S1 4 N3 OAF OAG CAW CONECT N2 3 N1 CAU HN2 CONECT N3 3 S1 HN3 HN3A CONECT N5 3 CAX CAZ HN5 CONECT CAA 4 CBB HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT OAD 1 CAT CONECT OAE 1 CAX CONECT OAF 1 S1 CONECT OAG 1 S1 CONECT CAH 3 CAJ CAU HAH CONECT CAI 3 CAK CAU HAI CONECT CAJ 3 CAH CAW HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAM CAV HAL CONECT CAM 3 CAL CAZ HAM CONECT CAN 3 CAV CBA HAN CONECT CAO 4 OAS CBB HAO HAOA CONECT OAS 2 CAO CAT CONECT CAT 3 OAD OAS CAV CONECT CAU 3 N2 CAH CAI CONECT CAV 3 CAL CAN CAT CONECT CAW 3 S1 CAJ CAK CONECT CAX 3 N5 OAE CAY CONECT CAY 3 N1 CAX CBA CONECT CAZ 3 N5 CAM CBA CONECT CBA 3 CAN CAY CAZ CONECT CBB 4 CAA CAB CAO HBB CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HBB 1 CBB END HET 62K 49 HETNAM 62K 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydra HETNAM 2 62K zinylidene]-2,3-dihydro-1H-indole-5-carboxylate FORMUL 62K C19 H20 N4 O5 S1 RESIDUE 62N 44 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C15 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT F2 1 C15 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C15 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 F1 F2 F3 C12 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 62N 44 HETNAM 62N N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucop HETNAM 2 62N yranosylamine FORMUL 62N C15 H17 F3 N2 O7 RESIDUE 62P 30 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 S8 N4 CONECT S8 4 C3 O19 O18 C9 CONECT O19 1 S8 CONECT O18 1 S8 CONECT C9 3 S8 O13 C10 CONECT O13 2 C9 C12 CONECT C12 3 O13 C17 C11 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL21 C14 CONECT CL21 1 C15 CONECT C14 3 C15 C11 H14 CONECT C11 3 C12 C14 C10 CONECT C10 3 C9 C11 C20 CONECT C20 4 C10 H201 H202 H203 CONECT N4 2 C3 N5 CONECT N5 3 N4 C6 HN5 CONECT C6 3 N5 O7 C1 CONECT O7 1 C6 CONECT C1 3 C2 C6 H1 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN5 1 N5 CONECT H1 1 C1 END HET 62P 30 HETNAM 62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDA HETNAM 2 62P ZIN-3(2H)-ONE FORMUL 62P C13 H9 Cl1 N2 O4 S1 RESIDUE 62U 87 CONECT CAA 4 OAX HAA HAAA HAAB CONECT CAB 4 OAY HAB HABA HABB CONECT CAC 4 OAZ HAC HACA HACB CONECT CAD 4 CBD HAD HADA HADB CONECT CAE 4 CBE HAE HAEA HAEB CONECT CAF 4 CBN HAF HAFA HAFB CONECT CAG 4 CBO HAG HAGA HAGB CONECT NAH 3 CBC HNAH HNAA CONECT OAI 1 CBC CONECT OAJ 1 CBF CONECT OAK 1 CBL CONECT OAL 1 CBM CONECT OAM 2 CBQ HOAM CONECT CAN 3 CAO CAP HAN CONECT CAO 3 CAN CBD HAO CONECT CAP 3 CAN CBP HAP CONECT CAQ 3 CBE CBO HAQ CONECT CAR 3 CAS CAT HAR CONECT CAS 3 CAR OBB HAS CONECT CAT 3 CAR CBG HAT CONECT CAU 4 CBH CBN HAU HAUA CONECT CAV 4 CBN CBR HAV HAVA CONECT NAW 3 CBF CBI HNAW CONECT OAX 2 CAA CBJ CONECT OAY 2 CAB CBP CONECT OAZ 2 CAC CBR CONECT OBA 2 CBC CBS CONECT OBB 2 CAS CBG CONECT CBC 3 NAH OAI OBA CONECT CBD 3 CAD CAO CBF CONECT CBE 3 CAE CAQ CBS CONECT CBF 3 OAJ NAW CBD CONECT CBG 3 CAT OBB CBK CONECT CBH 3 CAU CBJ CBL CONECT CBI 3 NAW CBK CBL CONECT CBJ 3 OAX CBH CBM CONECT CBK 3 CBG CBI CBM CONECT CBL 3 OAK CBH CBI CONECT CBM 3 OAL CBJ CBK CONECT CBN 4 CAF CAU CAV HBN CONECT CBO 4 CAG CAQ CBQ HBO CONECT CBP 4 CAP OAY CBS HBP CONECT CBQ 4 OAM CBO CBR HBQ CONECT CBR 4 CAV OAZ CBQ HBR CONECT CBS 4 OBA CBE CBP HBS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HBO 1 CBO CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAW 1 NAW CONECT HBN 1 CBN CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS END HET 62U 87 HETNAM 62U (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19- HETNAM 2 62U trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-tri HETNAM 3 62U oxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carba HETNAM 4 62U mate FORMUL 62U C33 H42 N2 O10 RESIDUE 632 64 CONECT CX 3 CY CZ OX CONECT CY 4 CX N5 C6 HY CONECT CZ 3 CX N33 S36 CONECT OX 1 CX CONECT N5 3 CY C13 HN5 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT C13 3 N5 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N28 H151 H152 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 S31 CONECT N28 3 C15 C27 C29 CONECT C29 3 C24 N28 O30 CONECT O30 1 C29 CONECT S31 2 C27 C32 CONECT C32 4 S31 H321 H322 H323 CONECT N33 2 CZ C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 S36 H35 CONECT S36 2 CZ C35 CONECT HY 1 CY CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET 632 64 HETNAM 632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1- HETNAM 2 632 YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETA HETNAM 3 632 MIDE FORMUL 632 C23 H28 N8 O3 S2 RESIDUE 635 79 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C15 CONECT N1 3 C6 C7 C19 CONECT O1 2 C2 C4 CONECT C2 4 C1 O1 C3 H2 CONECT N2 3 C10 C11 HN2 CONECT O2 1 C4 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C28 C29 C32 CONECT O3 1 C19 CONECT C4 3 O1 O2 C5 CONECT O4 2 C23 C26 CONECT C5 3 C4 C6 C10 CONECT O5 2 C30 C31 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 C17 C18 CONECT C9 3 C8 C10 C12 CONECT C10 3 N2 C5 C9 CONECT C11 3 N2 C12 C16 CONECT C12 3 C9 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F1 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 4 C8 H17 H17A H17B CONECT C18 4 C8 H18 H18A H18B CONECT C19 3 N1 O3 C20 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 O4 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 4 O4 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 N3 C27 H28 H28A CONECT C29 4 N3 C30 H29 H29A CONECT C30 4 O5 C29 H30 H30A CONECT C31 4 O5 C32 H31 H31A CONECT C32 4 N3 C31 H32 H32A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET 635 79 HETNAM 635 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin- HETNAM 2 635 4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[ HETNAM 3 635 4,5-b]indole-5-carboxylate FORMUL 635 C32 H38 F1 N3 O5 RESIDUE 636 36 CONECT OX1 2 CX0 H1 CONECT CX0 3 OX1 OX2 CX1 CONECT OX2 1 CX0 CONECT CX1 3 CX0 CX6 CX2 CONECT CX6 3 CX1 CX5 H2 CONECT CX5 3 CX6 CX4 H3 CONECT CX4 3 CX5 CX3 H4 CONECT CX3 3 CX4 C3 CX2 CONECT C3 4 CX3 H5 H6 H7 CONECT CX2 3 CX1 CX3 N1 CONECT N1 3 CX2 CY1 H8 CONECT CY1 3 N1 CY2 CY6 CONECT CY2 3 CY1 CY0 CY3 CONECT CY0 3 CY2 OY1 OY2 CONECT OY1 1 CY0 CONECT OY2 2 CY0 H9 CONECT CY6 3 CY1 CY5 H10 CONECT CY5 3 CY6 C5 CY4 CONECT C5 4 CY5 H11 H12 H13 CONECT CY4 3 CY5 CY3 H14 CONECT CY3 3 CY2 CY4 H15 CONECT H1 1 OX1 CONECT H2 1 CX6 CONECT H3 1 CX5 CONECT H4 1 CX4 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 N1 CONECT H9 1 OY2 CONECT H10 1 CY6 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 CY4 CONECT H15 1 CY3 END HET 636 36 HETNAM 636 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic aci HETNAM 2 636 d FORMUL 636 C16 H15 N1 O4 RESIDUE 637 62 CONECT C1 4 C2 N10 O13 H1 CONECT C2 4 C1 O3 C4 H2 CONECT O3 2 C2 HO3 CONECT C4 4 C2 O5 C6 H4 CONECT O5 2 C4 HO5 CONECT C6 4 C4 O13 C14 H6 CONECT C7 4 C35 H7 H7A H7B CONECT N8 2 C9 C12 CONECT C9 3 N8 N10 H9 CONECT N10 3 C1 C9 C11 CONECT C11 3 N10 C12 N40 CONECT C12 3 N8 C11 C35 CONECT O13 2 C1 C6 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C31 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C22 C33 H23 CONECT C24 3 C22 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C29 H26 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 F30 CONECT F30 1 C29 CONECT C31 3 C20 O32 C33 CONECT O32 2 C31 HO32 CONECT C33 3 C23 C31 O34 CONECT O34 2 C33 HO34 CONECT C35 3 C7 C12 N38 CONECT N38 2 C35 C39 CONECT C39 3 N38 N40 H39 CONECT N40 2 C11 C39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO32 1 O32 CONECT HO34 1 O34 CONECT H39 1 C39 END HET 637 62 HETNAM 637 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin- HETNAM 2 637 9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-di HETNAM 3 637 hydroxy-benzamide FORMUL 637 C26 H24 F1 N5 O6 RESIDUE 638 92 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N27 S29 CONECT C28 3 C29 N27 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N77 S79 CONECT C78 3 C79 N77 H78 CONECT C79 3 C78 S79 H79 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N77 2 C77 C78 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT S29 2 C27 C29 CONECT S79 2 C77 C79 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H78 1 C78 CONECT H79 1 C79 CONECT HN6 1 N26 CONECT HN7 1 N76 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 638 92 HETSYN 638 XV638 HETNAM 638 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6- HETNAM 2 638 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE- HETNAM 3 638 1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] FORMUL 638 C41 H38 N6 O5 S2 RESIDUE 63C 62 CONECT C2 4 C3 C5 C9 H2 CONECT C3 4 C2 C7 C8 H3 CONECT N4 3 C8 C9 C1 CONECT C5 3 C2 N12 O20 CONECT N6 3 C10 C11 C19 CONECT C7 3 C3 N14 O21 CONECT C8 4 C3 N4 H81C H82C CONECT C9 4 C2 N4 H91C H92C CONECT C10 3 N6 C22 O23 CONECT C11 3 N6 C13 C24 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C28 H14 CONECT C15 3 N12 C16 C25 CONECT C16 3 C13 C15 F30 CONECT C19 3 N6 C26 H19 CONECT O20 1 C5 CONECT O21 1 C7 CONECT C22 3 C10 C27 H22 CONECT O23 1 C10 CONECT C24 3 C11 C25 H24 CONECT C25 3 C15 C24 H25 CONECT C26 3 C19 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N14 C33 C34 CONECT F30 1 C16 CONECT C31 3 C35 C36 CL CONECT C33 3 C28 C36 H33 CONECT C34 3 C28 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 C33 H36 CONECT C1 4 N4 C40 H11C H12C CONECT CL 1 C31 CONECT C40 3 C1 O41 N42 CONECT O41 1 C40 CONECT N42 3 C40 C43 H42 CONECT C43 4 N42 H50 H51 H52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H42 1 N42 CONECT H50 1 C43 CONECT H51 1 C43 CONECT H52 1 C43 END HET 63C 62 HETNAM 63C (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBO HETNAM 2 63C XYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-( HETNAM 3 63C 2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL 63C C26 H25 Cl1 F1 N5 O4 RESIDUE 63F 73 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C7 C13 H5 CONECT C6 3 C8 C13 H6 CONECT C7 3 C5 C14 H7 CONECT C8 3 C6 C14 H8 CONECT C9 3 C10 C15 H9 CONECT C10 3 C9 C16 H10 CONECT C11 3 C1 C2 C26 CONECT C12 3 C3 C4 O39 CONECT C13 3 C5 C6 O40 CONECT C14 3 C7 C8 S47 CONECT C15 3 C9 C17 N29 CONECT C16 3 C10 N30 N31 CONECT C17 3 C15 N33 O35 CONECT C18 3 C24 N34 O36 CONECT C19 4 C20 C25 H19 H19A CONECT C20 4 C19 C25 H20 H20A CONECT C21 4 C22 N31 H21 H21A CONECT C22 4 C21 N32 H22 H22A CONECT C23 4 C24 N31 H23 H23A CONECT C24 4 C18 C23 N32 H24 CONECT C25 4 C19 C20 N33 H25 CONECT C26 4 C11 N34 H26 H26A CONECT C27 4 O39 F41 F42 F43 CONECT C28 4 O40 F44 F45 F46 CONECT N29 2 C15 N30 CONECT N30 2 C16 N29 CONECT N31 3 C16 C21 C23 CONECT N32 3 C22 C24 S47 CONECT N33 3 C17 C25 HN33 CONECT N34 3 C18 C26 HN34 CONECT O35 1 C17 CONECT O36 1 C18 CONECT O37 1 S47 CONECT O38 1 S47 CONECT O39 2 C12 C27 CONECT O40 2 C13 C28 CONECT F41 1 C27 CONECT F42 1 C27 CONECT F43 1 C27 CONECT F44 1 C28 CONECT F45 1 C28 CONECT F46 1 C28 CONECT S47 4 C14 N32 O37 O38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN33 1 N33 CONECT HN34 1 N34 END HET 63F 73 HETNAM 63F N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]ca HETNAM 2 63F rbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}pipera HETNAM 3 63F zin-1-yl]pyridazine-3-carboxamide FORMUL 63F C28 H26 F6 N6 O6 S1 RESIDUE 63G 45 CONECT O3P 2 P HO3P CONECT C1' 4 C2' N9 O4' H1' CONECT C10 4 C11 N2 O10 H10 CONECT C11 4 C10 C12 H111 H211 CONECT C12 4 C11 N1 H112 H212 CONECT C2 3 N1 N2 N3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 N9 CONECT C4' 4 C3' C5' O4' H4' CONECT C5 3 C4 C6 N7 CONECT C5' 4 C4' O5' H5' H5'' CONECT C6 3 C5 N1 O6 CONECT C8 3 N7 N9 H8 CONECT N1 3 C12 C2 C6 CONECT N2 3 C10 C2 HN2 CONECT N3 2 C2 C4 CONECT N7 2 C5 C8 CONECT N9 3 C1' C4 C8 CONECT O10 2 C10 H010 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C6 CONECT P 4 O3P O1P O2P O5' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H010 1 O10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET 63G 45 HETNAM 63G (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran HETNAM 2 63G osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin- HETNAM 3 63G 10(3H)-one FORMUL 63G C13 H18 N5 O8 P1 RESIDUE 63H 45 CONECT O3P 2 P HO3P CONECT C1' 4 C2' N9 O4' H1' CONECT C10 4 C11 N2 O10 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N1 H12 H12A CONECT C2 3 N1 N2 N3 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 N9 CONECT C4' 4 C3' C5' O4' H4' CONECT C5 3 C4 C6 N7 CONECT C5' 4 C4' O5' H5' H5'' CONECT C6 3 C5 N1 O6 CONECT C8 3 N7 N9 H8 CONECT N1 3 C12 C2 C6 CONECT N2 3 C10 C2 HN2 CONECT N3 2 C2 C4 CONECT N7 2 C5 C8 CONECT N9 3 C1' C4 C8 CONECT O10 2 C10 HO10 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C6 CONECT P 4 O3P O1P O2P O5' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET 63H 45 HETNAM 63H (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran HETNAM 2 63H osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin- HETNAM 3 63H 10(3H)-one FORMUL 63H C13 H18 N5 O8 P1 RESIDUE 641 43 CONECT C1 4 C2 C6 H4 H1 CONECT C2 4 C1 C3 H2 H5 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 CL1 CONECT C16 3 C15 C17 H16 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 END HET 641 43 HETNAM 641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDI HETNAM 2 641 NE-3-CARBOXAMIDE FORMUL 641 C17 H20 Cl2 N2 O2 RESIDUE 642 59 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C3 C5 C7 CONECT C3 4 C1 C2 H3 H3A CONECT C4 3 C1 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT C5 3 C2 N1 O3 CONECT N1 3 C5 C6 HN1 CONECT O3 1 C5 CONECT C6 4 N1 C7 C8 H6 CONECT C7 4 C2 C6 H7 H7A CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O4 2 C11 C14 CONECT C14 4 O4 C15 H14 H14A CONECT C15 3 C14 C17 C19 CONECT N2 2 C16 C18 CONECT C16 3 N2 C17 C24 CONECT C17 3 C15 C16 H17 CONECT C18 3 N2 C19 C23 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C16 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 642 59 HETNAM 642 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]p HETNAM 2 642 henyl}-5-azaspiro[2.4]heptane-1-carboxylic acid FORMUL 642 C29 H24 N2 O4 RESIDUE 643 63 CONECT C4 3 C6 C1 H4 CONECT C5 3 C6 C9 C11 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C3 N8 CONECT C10 4 N8 H10 H10A H10B CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C38 CONECT C21 3 C22 C26 C27 CONECT C22 3 C21 C23 CL32 CONECT C26 3 C21 C25 CL37 CONECT C28 3 C27 C29 C36 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C7 C2 H3 CONECT N8 3 C7 C10 C9 CONECT C9 3 C5 N8 H9 CONECT C11 3 C5 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 HO13 CONECT C14 3 C15 C19 H14 CONECT C16 3 C15 C17 C2 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C36 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H25 CONECT C27 3 C21 C28 N31 CONECT C29 3 C28 O30 C33 CONECT O30 2 C29 N31 CONECT N31 2 C27 O30 CONECT CL32 1 C22 CONECT C33 4 C29 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 4 C28 O20 H36 H36A CONECT CL37 1 C26 CONECT C38 4 C17 H38 H38A H38B CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HO13 1 O13 END HET 643 63 HETSYN 643 6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazo HETSYN 2 643 l-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-ca HETSYN 3 643 rboxylic acid HETNAM 643 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)is HETNAM 2 643 oxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole HETNAM 3 643 -3-carboxylic acid FORMUL 643 C29 H25 Cl2 N3 O4 RESIDUE 645 50 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 N2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 O2 C4 CONECT O2 1 C3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 CL1 C6 CONECT CL1 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O3 O4 C10 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C10 4 S1 H101 H102 H103 CONECT C11 3 C2 N1 C16 CONECT N1 2 C11 N2 CONECT N2 3 C1 N1 C12 CONECT C12 4 N2 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 CL2 C18 CONECT CL2 1 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 CL3 C20 CONECT CL3 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 645 50 HETNAM 645 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZ HETNAM 2 645 OL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE FORMUL 645 C21 H19 Cl3 N2 O4 S1 RESIDUE 646 56 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT CAC 4 NBE HAC HACA HACB CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CLF 1 CAW CONECT CLG 1 CAX CONECT CAH 3 CAI NAQ HAH CONECT CAI 3 CAH CAY HAI CONECT CAJ 3 CAW CAZ HAJ CONECT CAK 3 CAX CAZ HAK CONECT CAL 3 CAY CBA HAL CONECT CAM 4 CAO NAS HAM HAMA CONECT CAN 4 CAP NAS HAN HANA CONECT CAO 4 CAM NBD HAO HAOA CONECT CAP 4 CAN NBD HAP HAPA CONECT NAQ 2 CAH CBA CONECT NAR 2 CAU NBE CONECT NAS 3 CAM CAN HNAS CONECT NAT 3 CBB SBF HNAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CLF CAJ CBC CONECT CAX 3 CLG CAK CBC CONECT CAY 3 CAI CAL CAZ CONECT CAZ 3 CAJ CAK CAY CONECT CBA 3 CAL NAQ NBD CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT NBD 3 CAO CAP CBA CONECT NBE 3 CAC NAR CAV CONECT SBF 4 OAD OAE NAT CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET 646 56 HETNAM 646 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5- HETNAM 2 646 trimethyl-1H-pyrazol-4-yl)benzenesulfonamide FORMUL 646 C21 H24 Cl2 N6 O2 S1 RESIDUE 647 45 CONECT C1 3 C3 C6 H1 CONECT C3 3 C1 N5 H2 CONECT N5 2 C3 C14 CONECT C6 3 C1 C13 H3 CONECT N8 3 C10 C14 H4 CONECT C10 3 N8 C12 H5 CONECT C12 3 C10 C13 C15 CONECT C13 3 C6 C12 C14 CONECT C14 3 N5 N8 C13 CONECT C15 4 C12 C18 H6 H7 CONECT C18 3 C15 C19 C25 CONECT C19 3 C18 N21 H8 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 N27 CONECT C23 3 C22 C25 H9 CONECT C25 3 C18 C23 H10 CONECT N27 3 C22 C29 H11 CONECT C29 4 N27 C32 H12 H13 CONECT C32 3 C29 C33 C40 CONECT C33 3 C32 C35 H14 CONECT C35 3 C33 C37 H15 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C40 H16 CONECT C40 3 C32 C38 H17 CONECT C42 4 C37 F43 F44 F45 CONECT F43 1 C42 CONECT F44 1 C42 CONECT F45 1 C42 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N8 CONECT H5 1 C10 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C19 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 N27 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C33 CONECT H15 1 C35 CONECT H16 1 C38 CONECT H17 1 C40 END HET 647 45 HETNAM 647 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoro HETNAM 2 647 methyl)benzyl]pyridin-2-amine FORMUL 647 C21 H17 F3 N4 RESIDUE 64M 49 CONECT C1 3 C2 C5 O14 CONECT C2 3 C1 N4 H1 CONECT N4 2 C2 C13 CONECT C5 3 C1 C12 H2 CONECT N7 3 C9 C13 H3 CONECT C9 3 N7 C11 H4 CONECT C11 3 C9 C12 C15 CONECT C12 3 C5 C11 C13 CONECT C13 3 N4 N7 C12 CONECT O14 2 C1 C27 CONECT C15 4 C11 C18 H5 H6 CONECT C18 3 C15 C19 C25 CONECT C19 3 C18 N21 H7 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 N31 CONECT C23 3 C22 C25 H8 CONECT C25 3 C18 C23 H9 CONECT C27 4 O14 H10 H11 H12 CONECT N31 3 C22 C33 H13 CONECT C33 4 N31 C36 H14 H15 CONECT C36 3 C33 C37 C44 CONECT C37 3 C36 C39 H16 CONECT C39 3 C37 C41 H17 CONECT C41 3 C39 C42 C46 CONECT C42 3 C41 C44 H18 CONECT C44 3 C36 C42 H19 CONECT C46 4 C41 F47 F48 F49 CONECT F47 1 C46 CONECT F48 1 C46 CONECT F49 1 C46 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 N7 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C19 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 N31 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C37 CONECT H17 1 C39 CONECT H18 1 C42 CONECT H19 1 C44 END HET 64M 49 HETNAM 64M 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[ HETNAM 2 64M 4-(trifluoromethyl)benzyl]pyridin-2-amine FORMUL 64M C22 H19 F3 N4 O1 RESIDUE 64P 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 1 P CONECT OP1 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 N5 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 4 N1 C5 H6 H6A CONECT N5 3 C5 HN5 HN5A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT OP3 2 P H3P xxCONECT H1P 1 OP1 xxCONECT H3P 1 OP3 END HET 64P 40 HETNAM 64P 5-aminothymidine 5'-(dihydrogen phosphate) FORMUL 64P C10 H18 N3 O8 P1 RESIDUE 64T 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M O5 C6 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 H61 H62 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP3 1 OP3 END HET 64T 39 HETNAM 64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE FORMUL 64T C10 H17 N2 O9 P1 RESIDUE 64U 57 CONECT C11 4 C12 C18 C1 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C16 H13 H13A CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C11 C17 H18 H18A CONECT N 3 C15 HN HNA CONECT C15 4 N C1 C14 H15 CONECT C1 4 C11 C15 H1 H1A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C5 C4 CONECT C5 4 N1 C7 C2 H5 CONECT C7 3 C5 O22 N23 CONECT O22 1 C7 CONECT C2 4 C5 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 64U 57 HETSYN 64U (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlo HETSYN 2 64U rophenyl)methyl)pyrrolidine-2-carboxamide HETNAM 64U 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 64U C21 H30 Cl1 N3 O2 RESIDUE 651 42 CONECT OAA 2 CAU HOAA CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAP HAE CONECT CAF 3 CAD CAP HAF CONECT CAG 3 CAI CAQ HAG CONECT CAH 3 CAJ CAQ HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 4 CAM CAS HAK HAKA CONECT CAL 4 CAN CAS HAL HALA CONECT CAM 4 CAK NAT HAM HAMA CONECT CAN 4 CAL NAT HAN HANA CONECT CAO 4 NAT CAU HAO HAOA CONECT CAP 3 CAE CAF CAQ CONECT CAQ 3 CAG CAH CAP CONECT CAR 3 CAI CAJ CAU CONECT CAS 4 CAK CAL CAU HAS CONECT NAT 3 CAM CAN CAO CONECT CAU 4 OAA CAO CAR CAS CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAS 1 CAS END HET 651 42 HETNAM 651 (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol FORMUL 651 C19 H21 N1 O1 RESIDUE 653 50 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H31A H31B CONECT CW' 4 CV' NX' H32A H32B CONECT NX' 4 CW' H33A H33B H33C CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31A 1 CV' CONECT H31B 1 CV' CONECT H32A 1 CW' CONECT H32B 1 CW' CONECT H33A 1 NX' CONECT H33B 1 NX' CONECT H33C 1 NX' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 653 50 HETSYN 653 CRA_23653 HETNAM 653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMID HETNAM 2 653 AZOL-2-YL}-1,1'-BIPHENYL-2-OLATE FORMUL 653 C22 H22 N5 O1 1+ RESIDUE 654 32 CONECT S1T 2 C2T C5T CONECT C2T 3 S1T C3T C1I CONECT C3T 3 C2T C4T H3TC CONECT C4T 3 C3T C5T H4TC CONECT C5T 3 S1T C4T H5TC CONECT C1I 3 C2T N2I C3I CONECT N2I 2 C1I C5I CONECT C3I 3 C1I N4I H3IC CONECT N4I 3 C3I C5I C1 CONECT C5I 3 N2I N4I H5IC CONECT C1 4 N4I C2 HC11 HC12 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 HC4 CONECT C5 3 C2 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 HC81 HC82 HC83 CONECT H3TC 1 C3T CONECT H4TC 1 C4T CONECT H5TC 1 C5T CONECT H3IC 1 C3I CONECT H5IC 1 C5I CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 END HET 654 32 HETNAM 654 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE FORMUL 654 C15 H14 N2 S1 RESIDUE 655 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET 655 45 HETSYN 655 CRA_10655 HETNAM 655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYC HETNAM 2 655 LOPENTYLOXY)BENZENOLATE FORMUL 655 C19 H20 N4 O2 RESIDUE 656 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 656 44 HETSYN 656 CRA_10656 HETNAM 656 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOB HETNAM 2 656 UTOXYBENZENOLATE FORMUL 656 C18 H20 N4 O2 RESIDUE 659 63 CONECT C1 4 C2 O5 C8 H1 CONECT C2 4 C1 C3 F6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 N29 H4 CONECT O5 2 C1 C4 CONECT F6 1 C2 CONECT O7 2 C3 HO7 CONECT C8 3 C1 C28 H8 CONECT C9 3 C10 C14 O22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C24 CONECT C14 3 C9 C13 O21 CONECT C15 3 C11 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 F23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C14 HO21 CONECT O22 2 C9 HO22 CONECT F23 1 C18 CONECT C24 3 C13 N25 O26 CONECT N25 3 C24 C27 HN25 CONECT O26 1 C24 CONECT C27 4 N25 C28 H27 H27A CONECT C28 3 C8 C27 H28 CONECT N29 3 C4 C31 C33 CONECT N30 2 C31 C32 CONECT C31 3 N29 N30 H31 CONECT C32 3 N30 C33 C37 CONECT C33 3 N29 C32 N34 CONECT N34 2 C33 C35 CONECT C35 3 N34 N36 H35 CONECT N36 2 C35 C37 CONECT C37 3 C32 N36 N38 CONECT N38 3 C37 C39 HN38 CONECT C39 4 N38 H39 H39A H39B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H35 1 C35 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET 659 63 HETNAM 659 N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methyl HETNAM 2 659 amino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluoroph HETNAM 3 659 enyl)-2,3-dihydroxy-benzamide FORMUL 659 C26 H24 F2 N6 O5 RESIDUE 65B 43 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 N18 C14 CONECT N18 3 C15 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET 65B 43 HETSYN 65B Etravine; Etravirine HETNAM 65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4 HETNAM 2 65B -YL}OXY)-3,5-DIMETHYLBENZONITRILE FORMUL 65B C20 H15 Br1 N6 O1 RESIDUE 662 72 CONECT N1 3 C2 C4 C9 CONECT C2 4 N1 C3 O10 H2 CONECT C3 4 C2 C8 O11 H3 CONECT C4 3 N1 C5 N19 CONECT C5 3 C4 N6 C18 CONECT N6 2 C5 C9 CONECT C7 3 C13 C16 C17 CONECT C8 4 C3 C14 C15 H8 CONECT C9 3 N1 N6 H9 CONECT O10 2 C2 C15 CONECT O11 2 C3 HO11 CONECT C12 3 C13 O20 C23 CONECT C13 3 C7 C12 O33 CONECT C14 4 C8 H14 H14A H14B CONECT C15 4 C8 O10 C26 H15 CONECT C16 3 C7 C21 H16 CONECT C17 3 C7 O27 N28 CONECT C18 3 C5 N22 N32 CONECT N19 2 C4 C24 CONECT O20 2 C12 HO20 CONECT C21 3 C16 C23 C25 CONECT N22 2 C18 C24 CONECT C23 3 C12 C21 H23 CONECT C24 3 N19 N22 H24 CONECT C25 3 C21 C30 C31 CONECT C26 3 C15 C29 H26 CONECT O27 1 C17 CONECT N28 3 C17 C38 HN28 CONECT C29 3 C26 C38 H29 CONECT C30 3 C25 C36 H30 CONECT C31 3 C25 C35 H31 CONECT N32 3 C18 C39 HN32 CONECT O33 2 C13 HO33 CONECT C34 3 C35 C36 F37 CONECT C35 3 C31 C34 H35 CONECT C36 3 C30 C34 H36 CONECT F37 1 C34 CONECT C38 4 N28 C29 H38 H38A CONECT C39 4 N32 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT HO33 1 O33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET 662 72 HETNAM 662 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R HETNAM 2 662 )-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxola HETNAM 3 662 n-2-yl]prop-2-enyl]benzamide FORMUL 662 C29 H31 F1 N6 O5 RESIDUE 663 53 CONECT C34 4 N33 H341 H342 H343 CONECT N33 3 C34 C32 C29 CONECT C32 3 N33 C31 H32 CONECT C31 3 C32 N30 H31 CONECT N30 2 C31 C29 CONECT C29 3 N33 N30 C28 CONECT C28 4 C29 C25 H281 H282 CONECT C25 3 C28 C26 C24 CONECT C26 3 C25 CL3 C22 CONECT CL3 1 C26 CONECT C24 3 C25 S23 H24 CONECT S23 2 C24 C22 CONECT C22 3 C26 S23 C20 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C12 HN19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 O17 C14 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 O10 N7 CONECT O10 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 3 N7 C6 N2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 N2 H3 CONECT N2 2 C1 C3 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 C24 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET 663 53 HETNAM 663 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CA HETNAM 2 663 RBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL) HETNAM 3 663 METHYL]THIOPHENE-2-CARBOXAMIDE FORMUL 663 C23 H18 Cl3 N5 O3 S1 RESIDUE 664 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT C6 3 N1 C5 H6 CONECT N3 2 C2 C4 CONECT N7 3 C2 C8 H7 CONECT C4 3 N3 C5 C26 CONECT C5 3 C6 C4 H5 CONECT C26 3 C4 N27 C28 CONECT C8 3 N7 C9 C13 CONECT C10 3 C9 C11 H10 CONECT C9 3 C8 C10 O14 CONECT C11 3 C10 C12 HA CONECT C13 3 C8 C12 H13 CONECT C12 3 C11 C13 N15 CONECT O14 2 C9 C22 CONECT N15 3 C12 C16 C20 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C21 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 N15 C19 H201 H202 CONECT C21 4 N18 H211 H212 H213 CONECT C22 4 O14 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT N27 3 C26 C30 C36 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 C34 CONECT C30 3 N27 C29 C31 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 3 C29 N33 O35 CONECT O35 1 C34 CONECT C36 4 N27 H361 H362 H363 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H10 1 C10 CONECT HA 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H28 1 C28 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 END HET 664 62 HETNAM 664 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO HETNAM 2 664 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO HETNAM 3 664 -4H-PYRROLO[3,2-C]PYRIDIN-4-ONE FORMUL 664 C24 H26 F3 N7 O2 RESIDUE 665 43 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C22 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT BR1 1 C18 CONECT C17 3 C18 C22 H17 CONECT C18 3 BR1 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 N13 C17 C21 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 665 43 HETNAM 665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3- HETNAM 2 665 CARBOXAMIDE FORMUL 665 C17 H21 Br1 N2 O2 RESIDUE 666 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I54 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C15 C19 CONECT C15 3 C12 C16 N26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C12 C18 O45 CONECT N26 3 C15 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C37 3 C30 N38 C42 CONECT N38 2 C37 N39 CONECT N39 3 N38 C40 H39 CONECT C40 3 N39 C41 O46 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C37 C41 C47 H42 CONECT O45 1 C19 CONECT O46 1 C40 CONECT C47 4 C42 H471 H472 H473 CONECT I54 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H26 1 N26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H39 1 N39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 666 54 HETSYN 666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AM HETSYN 2 666 INO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE HETNAM 666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}P HETNAM 2 666 HENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE FORMUL 666 C24 H24 I1 N3 O2 RESIDUE 667 36 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O5 O4 CONECT C10 4 C7 C14 H101 H102 CONECT C11 4 C8 C12 H111 H112 CONECT O5 1 C9 CONECT O4 2 C5 C9 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 H141 H142 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 667 36 HETNAM 667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRA HETNAM 2 667 N-3-O-SULFAMATE FORMUL 667 C14 H15 N1 O5 S1 RESIDUE 669 51 CONECT O01 2 C02 H01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C27 CONECT C10 3 N09 C11 C28 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 C25 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 CL9 C20 CONECT CL9 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 CL4 CONECT CL4 1 C23 CONECT C25 3 C14 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N09 C12 C26 CONECT C28 3 C10 O29 O30 CONECT O29 2 C28 H29 CONECT O30 1 C28 CONECT H01 1 O01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 O29 END HET 669 51 HETNAM 669 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE HETNAM 2 669 -2-CARBOXYLIC ACID FORMUL 669 C22 H21 Cl2 N1 O5 RESIDUE 66G 24 CONECT C 3 N1 CA O21 CONECT N 3 CA C78 HN CONECT C1 3 S10 CA1 OXT CONECT N1 2 C CA1 CONECT CA 4 C N C80 HA CONECT S10 2 C1 HS10 CONECT O21 2 C C83 CONECT O26 1 C83 CONECT C78 4 N C79 H78 H78A CONECT C79 4 C78 C80 H79 H79A CONECT C80 4 CA C79 H80 H80A CONECT C83 3 O21 O26 CA1 CONECT CA1 3 C1 N1 C83 CONECT OXT 2 C1 HXT CONECT HN 1 N CONECT HA 1 CA CONECT HS10 1 S10 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT HXT 1 OXT END HET 66G 24 HETNAM 66G (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidi HETNAM 2 66G n-2-yl]-1,3-oxazol-5(4H)-one FORMUL 66G C8 H10 N2 O3 S1 RESIDUE 670 34 CONECT NAA 2 NAB CAF CONECT NAB 2 NAA NAG CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT OAE 1 SAJ CONECT CAF 3 NAA CAL CAP CONECT NAG 3 NAB CAH CAL CONECT CAH 3 CAC NAG CAM CONECT CAI 3 CAD SAJ CAN CONECT SAJ 4 OAE CAI NAK OAO CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CAF NAG HAL CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAI CAM HAN CONECT OAO 1 SAJ CONECT CAP 4 FE CAF CAQ CAT CONECT CAQ 3 FE CAP CAR CONECT CAR 3 FE CAQ CAS CONECT CAS 3 FE CAR CAT CONECT CAT 3 FE CAP CAS CONECT CAU 4 FE CAV CAY HAU CONECT CAV 3 FE CAU CAW CONECT CAW 3 FE CAV CAX CONECT CAX 3 FE CAW CAY CONECT CAY 3 FE CAU CAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU END HET 670 34 HETNAM 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid HETNAM 2 670 e FORMUL 670 C18 H8 Fe1 N4 O2 S1 RESIDUE 672 103 CONECT C2 4 C4 C3 C1 H2 CONECT C4 4 C2 H41A H42 H43 CONECT C3 3 C2 C9 C5 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C8 S16 C6 CONECT S16 4 C7 N19 O18 O17 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C30 C27 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 H321 H322 CONECT N31 2 C30 HN31 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C21 3 C20 N33 O22 CONECT N33 3 C21 C38 C34 CONECT C38 4 N33 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 H461 H462 CONECT C45 4 C46 N44 H451 H452 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 H491 H492 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 H431 H432 CONECT C42 4 C41 C43 H421 H422 CONECT O40 1 C39 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 N33 C35 H341 H342 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 H11 H12 H13A CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 N32 CONECT H322 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H491 1 N49 CONECT H492 1 N49 CONECT HN48 1 N48 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET 672 103 HETNAM 672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP HETNAM 2 672 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP HETNAM 3 672 ERIDINE-1-CARBOXIMIDAMIDE FORMUL 672 C36 H54 N8 O4 S1 RESIDUE 673 50 CONECT CAA 3 CAD HAA HAAA CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT CAD 3 CAA CAM HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAV HAK CONECT CAL 3 CAT CAU HAL CONECT CAM 4 CAD CAU HAM HAMA CONECT CAN 4 CAO CAP HAN HANA CONECT CAO 4 CAN NAQ HAO HAOA CONECT CAP 4 CAN OAR HAP HAPA CONECT NAQ 3 CAO CAW HNAQ CONECT OAR 2 CAP CAV CONECT CAS 3 CAH CAI CAT CONECT CAT 3 CAJ CAL CAS CONECT CAU 3 CAL CAM CAV CONECT CAV 3 CAK OAR CAU CONECT CAW 4 CAB CAC NAQ HAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HAW 1 CAW END HET 673 50 HETNAM 673 N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy HETNAM 2 673 ]propan-1-amine FORMUL 673 C21 H27 N1 O1 RESIDUE 675 37 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C2 H10 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 C23 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C13 CONECT C13 3 C12 C3 H13 CONECT C23 3 C6 O36 N24 CONECT O36 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 END HET 675 37 HETSYN 675 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE HETNAM 675 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE FORMUL 675 C18 H15 N3 O1 RESIDUE 676 52 CONECT O21 1 C19 CONECT C19 3 O21 N20 C11 CONECT N20 3 C19 C22 H20 CONECT C22 4 N20 C24 C23 H22 CONECT C24 3 C22 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C23 4 C22 N30 H231 H232 CONECT N30 3 C23 H301 H302 CONECT C11 4 C19 C6 H111 H112 CONECT C6 4 C11 N5 C7 H6 CONECT N5 3 C6 C1 C4 CONECT C1 3 N5 C3 H1 CONECT C7 4 C6 N8 H71C H72C CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 C4 CONECT O10 1 C9 CONECT C4 3 N5 C9 C2 CONECT C2 3 C4 C3 H2 CONECT C3 3 C1 C2 C12 CONECT C12 3 C3 C14 C13 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 F18 N17 CONECT F18 1 C16 CONECT N17 2 C16 C15 CONECT C15 3 N17 C13 H15 CONECT C13 3 C12 C15 H13 CONECT H20 1 N20 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H8 1 N8 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 END HET 676 52 HETNAM 676 N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PY HETNAM 2 676 RIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN- HETNAM 3 676 4-YL]ACETAMIDE FORMUL 676 C22 H22 F1 N5 O2 RESIDUE 677 43 CONECT F27 1 C6 CONECT C6 3 F27 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 F22 C3 CONECT F22 1 C2 CONECT C5 3 C6 F21 C4 CONECT F21 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C9 CONECT C9 4 C3 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C14 4 C9 N23 C13 H14 CONECT N23 3 C14 HN23 HN2A CONECT C13 4 C14 N12 H13 H13A CONECT N12 3 C13 C11 C29 CONECT C11 3 C10 N12 N18 CONECT N18 2 C11 C19 CONECT C29 3 N12 C23 C19 CONECT C23 3 C29 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C19 3 N18 C29 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C22 C20 S24 CONECT S24 4 C21 O26 O25 C27 CONECT O26 1 S24 CONECT O25 1 S24 CONECT C27 4 S24 H27 H27A H27B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 677 43 HETNAM 677 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1, HETNAM 2 677 2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine FORMUL 677 C18 H16 F3 N3 O2 S1 RESIDUE 678 37 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H31B H31A CONECT CW' 3 CV' OX' OY' CONECT OX' 1 CW' CONECT OY' 1 CW' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31B 1 CV' CONECT H31A 1 CV' CONECT HC4' 1 C4' END HET 678 37 HETSYN 678 CRA_9678 HETNAM 678 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OX HETNAM 2 678 IDOPHENYL)ACETATE FORMUL 678 C17 H13 Br1 N3 O3 1- RESIDUE 679 35 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C8 CONECT CL7 1 C4 CONECT C8 3 C6 C9 C11 CONECT C9 3 C8 C10 N15 CONECT C10 3 C9 O13 N14 CONECT C11 3 C8 O12 N14 CONECT O12 1 C11 CONECT O13 1 C10 CONECT N14 3 C10 C11 H14 CONECT N15 3 C9 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C19 C21 C23 CONECT C21 3 C16 C20 H21 CONECT CL2 1 C19 CONECT C23 3 C20 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H25 1 O25 END HET 679 35 HETSYN 679 I-5 HETNAM 679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1 HETNAM 2 679 H-PYRROL-3-YLAMINO]-BENZOIC ACID FORMUL 679 C17 H10 Cl2 N2 O4 RESIDUE 680 20 CONECT O3 1 N3 CONECT N3 3 O3 O2 C2 CONECT O2 1 N3 CONECT C2 3 N3 C1 C3 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 C5 HN2 CONECT C5 4 N2 H51 H52 H53 CONECT N1 2 C1 C4 CONECT C4 3 N1 N5 N4 CONECT N5 3 C4 HN51 HN52 CONECT N4 3 C4 C3 HN4 CONECT C3 3 C2 N4 O1 CONECT O1 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN4 1 N4 END HET 680 20 HETNAM 680 6-METHYLAMINO-5-NITROISOCYTOSINE FORMUL 680 C5 H7 N5 O3 RESIDUE 681 63 CONECT C1 4 O1 C2 CVA H11 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N1 O2 CONECT N1 2 C2 N2 CONECT O2 2 C2 C3 CONECT N2 2 N1 C3 CONECT C3 3 O2 N2 C4 CONECT C4 4 C3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT CVA 4 C1 CVB NV HVA1 CONECT CVB 4 CVA CV1 CV2 HVB1 CONECT CV1 4 CVB HV11 HV12 HV13 CONECT CV2 4 CVB HV21 HV22 HV23 CONECT NV 3 CVA COG HNV1 CONECT COG 3 NV OCG CAG CONECT OCG 1 COG CONECT CAG 4 COG N2X HAG1 HAG2 CONECT N2X 3 CAG C1X C4X CONECT C1X 3 N2X N1X C5X CONECT N1X 2 C1X C2X CONECT C2X 3 N1X C3X H2X1 CONECT C3X 3 C2X C4X N3X CONECT C4X 3 N2X C3X O1X CONECT O1X 1 C4X CONECT N3X 3 C3X H3X1 H3X2 CONECT C5X 3 C1X C6X C0X CONECT C6X 3 C5X C7X H6X1 CONECT C7X 3 C6X C8X H7X1 CONECT C8X 3 C7X C9X H8X1 CONECT C9X 3 C8X C0X H9X1 CONECT C0X 3 C5X C9X H0X1 CONECT H11 1 C1 CONECT HO1 1 O1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HVA1 1 CVA CONECT HVB1 1 CVB CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNV1 1 NV CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT H2X1 1 C2X CONECT H3X1 1 N3X CONECT H3X2 1 N3X CONECT H6X1 1 C6X CONECT H7X1 1 C7X CONECT H8X1 1 C8X CONECT H9X1 1 C9X CONECT H0X1 1 C0X END HET 681 63 HETSYN 681 ONO-6818 HETNAM 681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TE HETNAM 2 681 RT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROX HETNAM 3 681 YETHYL]ACETAMIDE FORMUL 681 C23 H30 N6 O4 RESIDUE 682 53 CONECT CX 4 CY CZ O5 HX CONECT CY 4 CX N4 C6 HY CONECT CZ 3 CX N13 S16 CONECT OX 1 C19 CONECT N4 3 CY C19 HN4 CONECT O5 2 CX HO5 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT N13 2 CZ C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT S16 2 CZ C15 CONECT N17 3 C18 C23 H17 CONECT C18 4 N17 C19 C20 H18 CONECT C19 3 OX N4 C18 CONECT C20 4 C18 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 3 N17 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT HX 1 CX CONECT HY 1 CY CONECT HN4 1 N4 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET 682 53 HETNAM 682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO HETNAM 2 682 }-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE FORMUL 682 C15 H27 N7 O3 S1 RESIDUE 683 33 CONECT OX1 1 CY1 CONECT CY1 3 OX1 OX2 CY2 CONECT OX2 2 CY1 H1 CONECT CY2 3 CY1 CY3 CY0 CONECT CY3 3 CY2 CY4 H2 CONECT CY4 3 CY3 C4 CY5 CONECT C4 4 CY4 H3 H4 H5 CONECT CY5 3 CY4 CY6 H6 CONECT CY6 3 CY5 CY0 H7 CONECT CY0 3 CY2 CY6 N1 CONECT N1 3 CY0 CX2 H8 CONECT CX2 3 N1 CX3 CX1 CONECT CX3 3 CX2 CX4 H9 CONECT CX4 3 CX3 CX5 H10 CONECT CX5 3 CX4 CX6 H11 CONECT CX6 3 CX5 CX1 H12 CONECT CX1 3 CX2 CX6 CX0 CONECT CX0 3 CX1 OY1 OY2 CONECT OY1 1 CX0 CONECT OY2 2 CX0 H13 CONECT H1 1 OX2 CONECT H2 1 CY3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 CY5 CONECT H7 1 CY6 CONECT H8 1 N1 CONECT H9 1 CX3 CONECT H10 1 CX4 CONECT H11 1 CX5 CONECT H12 1 CX6 CONECT H13 1 OY2 END HET 683 33 HETNAM 683 2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid FORMUL 683 C15 H13 N1 O4 RESIDUE 684 58 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN4 HN4A CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 CBF CBG CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT OAC 1 CAX CONECT OAD 2 CAX HOAD CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CBA HAG CONECT CAH 3 CAE CBC HAH CONECT CAI 3 CAF CBF HAI CONECT CAJ 3 CAG CBG HAJ CONECT CAK 3 CAL CBC HAK CONECT CAL 3 CAK CBD HAL CONECT CAN 3 CBA CBD HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO OAW HAP HAPA CONECT CAQ 4 CAO CAX HAQ HAQA CONECT OAW 2 CAP CBA CONECT CAX 3 OAC OAD CAQ CONECT CBA 3 CAG CAN OAW CONECT CBC 3 CAH CAK CBF CONECT CBD 3 CAL CAN CBG CONECT CBF 3 N10 CAI CBC CONECT CBG 3 N10 CAJ CBD CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET 684 58 HETSYN 684 PT684 HETNAM 684 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f HETNAM 2 684 ]azepin-2-yl}oxy)butanoic acid FORMUL 684 C25 H23 N7 O3 RESIDUE 685 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C4 N6 H2 CONECT C4 4 C2 O5 H4 H4A CONECT O5 2 C4 HO5 CONECT N6 3 C2 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 C15 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C11 C16 N29 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 N29 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 C28 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H24 H24A H24B CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H27 H27A H27B CONECT C28 3 C21 C26 H28 CONECT N29 2 C15 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 END HET 685 51 HETSYN 685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S) HETSYN 2 685 -1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxam HETSYN 3 685 ide HETNAM 685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S) HETNAM 2 685 -2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carbo HETNAM 3 685 xamide FORMUL 685 C20 H23 N5 O2 S1 RESIDUE 687 77 CONECT O76 1 C75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O30 CONECT C4 3 C3 C5 C75 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C11 CONECT P7 4 O8 O9 O10 O30 CONECT O8 1 P7 CONECT O9 2 P7 H9 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 N15 H12 CONECT C13 3 C12 N14 O19 CONECT N14 3 C13 C20 H14 CONECT N15 3 C12 C16 H15 CONECT C16 3 N15 C17 O18 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C21 C26 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C53 C57 CONECT O29 1 C26 CONECT O30 2 C3 P7 CONECT C53 3 C28 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 C62 CONECT C56 3 C55 C57 H56 CONECT C57 3 C28 C56 H57 CONECT C62 3 C55 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C75 3 O76 C4 H75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 O9 xxCONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H75 1 C75 END HET 687 77 HETSYN 687 RU84687 HETNAM 687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 687 YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE FORMUL 687 C31 H34 N3 O8 P1 RESIDUE 688 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 O1 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 O2 CONECT O1 2 C4 C21 CONECT O2 2 C6 C11 CONECT C7 3 C2 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT C11 3 O2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O11 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT O11 2 C16 HO11 CONECT C21 3 O1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C29 HN21 CONECT N22 2 C27 C28 CONECT C28 3 N22 C29 H28 CONECT C29 3 N21 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HO11 1 O11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 END HET 688 49 HETSYN 688 ZK-806688 HETNAM 688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHY HETNAM 2 688 DRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID FORMUL 688 C22 H17 N5 O5 RESIDUE 689 45 CONECT CAN 4 CAK HAN1 HAN2 HAN3 CONECT CAK 4 CAN CAJ CAL HAK CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAR CAQ CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAS CAL HAP CONECT CAS 4 CAP HAS1 HAS2 HAS3 CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU HAT1 HAT2 CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU 1 OAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 689 45 HETNAM 689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABI HETNAM 2 689 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 689 C18 H24 O3 RESIDUE 68H 38 CONECT O2 2 C2 H2 CONECT C2 4 O2 C12 H21C H22C CONECT C12 3 C2 C11 C13 CONECT C11 3 C12 O1 C10 CONECT O1 2 C11 H1 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 4 C8 O3 C3 HA CONECT O3 2 C1 H3 CONECT C3 4 C1 N1 H31C H32C CONECT N1 3 C3 C4 HB CONECT C4 4 N1 C7 C6 C5 CONECT C7 4 C4 H71C H72C H73C CONECT C6 4 C4 H61C H62C H63C CONECT C5 4 C4 H51C H52C H53C CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H13 1 C13 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HA 1 C1 CONECT H3 1 O3 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HB 1 N1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 END HET 68H 38 HETNAM 68H SALBUTAMOL FORMUL 68H C13 H21 N1 O3 RESIDUE 690 68 CONECT O27 1 S24 CONECT S24 4 O27 O26 C25 N11 CONECT O26 1 S24 CONECT C25 4 S24 H1 H2 H3 CONECT N11 3 S24 C10 C12 CONECT C10 3 N11 C9 C28 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 O7 C30 CONECT O7 2 C8 C6 CONECT C28 3 C10 C31 C29 CONECT C31 4 C28 C32 C33 H5 CONECT C32 4 C31 C33 H6 H7 CONECT C33 4 C31 C32 H8 H9 CONECT C29 3 C28 C30 H10 CONECT C30 3 C8 C29 C5 CONECT C5 3 C30 C3 C6 CONECT C3 3 C5 N2 O4 CONECT N2 3 C3 C1 H11 CONECT C1 4 N2 H12 H13 H14 CONECT O4 1 C3 CONECT C6 3 O7 C5 C34 CONECT C34 3 C6 C35 C40 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 C37 H16 CONECT C40 3 C34 C39 H17 CONECT C39 3 C40 C37 H18 CONECT C37 3 C36 C39 F38 CONECT F38 1 C37 CONECT C12 4 N11 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 O15 C23 H23 CONECT O15 2 C14 B16 CONECT B16 3 O15 O17 C18 CONECT O17 2 B16 H24 CONECT C18 3 B16 C19 C23 CONECT C19 3 C18 C20 H25 CONECT C20 3 C19 C21 H26 CONECT C21 3 C20 C22 H27 CONECT C22 3 C21 C23 H28 CONECT C23 3 C14 C18 C22 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H4 1 C9 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 C29 CONECT H11 1 N2 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 C40 CONECT H18 1 C39 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 O17 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C22 END HET 690 68 HETNAM 690 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy- HETNAM 2 690 1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl HETNAM 3 690 )amino]-N-methyl-1-benzofuran-3-carboxamide FORMUL 690 C29 H28 B1 F1 N2 O6 S1 RESIDUE 692 27 CONECT C14 4 N13 H14 H14A H121 CONECT N13 3 C14 C12 H13 CONECT C12 4 N13 C2 H12 H12A CONECT C2 3 C12 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 C11 S8 CONECT C11 3 C7 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 S8 H9 CONECT S8 2 C7 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C14 CONECT H13 1 N13 END HET 692 27 HETNAM 692 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine FORMUL 692 C12 H13 N1 S1 RESIDUE 693 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B F2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT F2B 1 C2B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 693 51 HETSYN 693 CRA_17693 HETNAM 693 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'- HETNAM 2 693 FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 693 C24 H17 F1 N4 O5 2- RESIDUE 694 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 3 C12 O4 O5 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT BR1 1 C8 CONECT O6 2 C3 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 694 30 HETNAM 694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE HETNAM 2 694 -2-CARBOXYLIC ACID FORMUL 694 C13 H9 Br1 O6 S1 RESIDUE 695 39 CONECT C1 3 C2 C6 C16 CONECT N1 3 S1 C13 HN1 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C8 CONECT C2 3 C1 C3 H2 CONECT N2 3 C17 C19 HN2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C13 4 N1 H13 H13A H13B CONECT C16 4 C1 C17 H16 H16A CONECT C17 4 N2 C16 H17 H17A CONECT C19 3 N2 O3 C20 CONECT C20 4 C19 H20 H20A H20B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 695 39 HETNAM 695 N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamid HETNAM 2 695 e FORMUL 695 C15 H18 N2 O3 S1 RESIDUE 696 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 696 42 HETSYN 696 CRA_8696 HETNAM 696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL HETNAM 2 696 -2-OLATE FORMUL 696 C21 H17 N3 O1 RESIDUE 697 28 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O11 2 C1 H11 CONECT C12 3 C4 C13 O16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 O16 C20 CONECT O16 2 C12 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C7 CONECT O23 2 C18 H23 CONECT C7 2 C20 N27 CONECT N27 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 O23 END HET 697 28 HETNAM 697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRI HETNAM 2 697 LE FORMUL 697 C15 H9 N1 O3 RESIDUE 698 62 CONECT O24 1 C22 CONECT C22 3 O24 O1 C15 CONECT O1 2 C22 H1 CONECT C15 4 C22 C14 C16 H15 CONECT C14 4 C15 C20 N12 H14 CONECT C20 3 C14 N1 S1 CONECT N1 2 C20 C28 CONECT C28 3 N1 C27 H28 CONECT C27 3 C28 S1 H27 CONECT S1 2 C20 C27 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C33 C34 N12 CONECT C33 4 C17 C37 H331 H332 CONECT C37 4 C33 C40 C44 H37 CONECT C40 4 C37 H401 H402 H403 CONECT C44 4 C37 H441 H442 H443 CONECT C34 3 C17 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 H36 CONECT N12 3 C14 C17 C11 CONECT C11 3 N12 O13 C5 CONECT O13 1 C11 CONECT C5 3 C11 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 HA CONECT C2 3 C3 C1 C51 CONECT C51 4 C2 C9 C8 C7 CONECT C9 4 C51 H9C1 H9C2 H9C3 CONECT C8 4 C51 H8C1 H8C2 H8C3 CONECT C7 4 C51 H7C1 H7C2 H7C3 CONECT H1 1 O1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H36 1 O36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 698 62 HETNAM 698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-TH HETNAM 2 698 IAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID FORMUL 698 C24 H30 N2 O5 S1 RESIDUE 699 54 CONECT F54 1 C51 CONECT C51 4 F54 F52 F53 C2 CONECT F52 1 C51 CONECT F53 1 C51 CONECT C2 3 C51 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C11 CONECT C11 3 C5 O13 N12 CONECT O13 1 C11 CONECT N12 3 C11 C17 C14 CONECT C17 4 N12 C34 C33 C16 CONECT C34 3 C17 O36 O35 CONECT O36 2 C34 H36 CONECT O35 1 C34 CONECT C33 4 C17 C37 H331 H332 CONECT C37 4 C33 C44 C40 H37 CONECT C44 4 C37 H441 H442 H443 CONECT C40 4 C37 H401 H402 H403 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C22 C14 H15 CONECT C22 3 C15 O25 O24 CONECT O25 2 C22 H25 CONECT O24 1 C22 CONECT C14 4 N12 C15 C20 H14 CONECT C20 3 C14 S29 C26 CONECT S29 2 C20 C28 CONECT C26 3 C20 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 S29 C27 H28 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H15 1 C15 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 699 54 HETNAM 699 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETH HETNAM 2 699 YL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID FORMUL 699 C22 H22 F3 N1 O5 S1 RESIDUE 69P 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CBX CBY CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT CBV 4 CBX NDM HBV HBVA CONECT CBW 4 CBY NDM HBW HBWA CONECT CBX 4 N6 CBV HBX HBXA CONECT CBY 4 N6 CBW HBY HBYA CONECT NDM 3 CBV CBW HNDM CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HNDM 1 NDM END HET 69P 27 HETNAM 69P 6-piperazin-1-yl-9H-purine FORMUL 69P C9 H12 N6 RESIDUE 6A1 51 CONECT CAA 4 OAP H1 H2 H3 CONECT OAP 2 CAA CAQ CONECT CAQ 3 OAP CAK CAF CONECT CAK 3 CAQ CAU H4 CONECT CAF 3 CAQ CAI H5 CONECT CAI 3 CAF CAV H6 CONECT CAV 3 CAI CAU NAY CONECT CAU 3 CAK CAV CAS CONECT CAS 3 CAU OAD CAW CONECT OAD 2 CAS H7 CONECT CAW 3 CAS CAX CAR CONECT CAX 3 CAW NAY CAT CONECT NAY 3 CAV CAX CAJ CONECT CAJ 3 NAY NAN H8 CONECT NAN 2 CAJ CAT CONECT CAT 3 CAX NAN CAH CONECT CAH 4 CAT CAG H9 H10 CONECT CAG 4 CAH CAR H11 H12 CONECT CAR 4 CAW CAG NAO H13 CONECT NAO 3 CAR CAL H14 CONECT CAL 4 NAO CAM H16 H17 CONECT CAM 4 CAL NAZ H18 H19 CONECT NAZ 4 CAM CAB CAC OAE CONECT CAB 4 NAZ H20 H21 H22 CONECT CAC 4 NAZ H23 H24 H25 CONECT OAE 2 NAZ H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAF CONECT H6 1 CAI CONECT H7 1 OAD CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAR CONECT H14 1 NAO CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAC CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 OAE END HET 6A1 51 HETNAM 6A1 hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imi HETNAM 2 6A1 dazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium FORMUL 6A1 C19 H25 N4 O3 1+ RESIDUE 6A5 47 CONECT C1 3 C2 N5 C14 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 C13 CONECT N4 2 C3 C6 CONECT N5 3 C1 C6 C9 CONECT C6 3 N4 N5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C10 CONECT C9 3 N5 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C24 C28 CONECT C13 4 C3 H13 H13A H13B CONECT C14 3 C1 C17 C21 CONECT C15 4 C2 N16 H15 H15A CONECT N16 3 C15 HN16 HN1A CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 CL22 CONECT CL22 1 C21 CONECT CL23 1 C19 CONECT C24 4 N12 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 4 N12 C27 H28 H28A CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H9 1 C9 CONECT H24 1 C24 CONECT HN16 1 N16 CONECT H24A 1 C24 CONECT HN1A 1 N16 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET 6A5 47 HETSYN 6A5 1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcar HETSYN 2 6A5 bonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine; 6-(amin HETSYN 3 6A5 omethyl)-5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4 HETSYN 4 6A5 -ylcarbonyl)imidazo[1,2-a]pyrimidin-4-ium-1-ide HETNAM 6A5 Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl HETNAM 2 6A5 imidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone FORMUL 6A5 C19 H19 Cl2 N5 O2 RESIDUE 6AB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 6AB 17 HETNAM 6AB 6-AMINOBENZOIC ACID FORMUL 6AB C7 H7 N1 O2 RESIDUE 6AC 7 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 H2 H3 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 END HET 6AC 7 HETSYN 6AC Acrylonitrile HETNAM 6AC prop-2-enenitrile FORMUL 6AC C3 H3 N1 RESIDUE 6AH 23 CONECT O 2 C1 H1 CONECT C1 4 O C2 H16 H14 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 N H10 H11 CONECT N 3 C6 H12 H13 CONECT H1 1 O CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N CONECT H13 1 N CONECT H16 1 C1 CONECT H14 1 C1 END HET 6AH 23 HETNAM 6AH 6-aminohexan-1-ol FORMUL 6AH C6 H15 N1 O1 RESIDUE 6AI 17 CONECT NAA 3 CAH HNAA HNAB CONECT CAB 3 CAC CAH HAB CONECT CAC 3 CAB CAI HAC CONECT CAD 3 NAF CAI HAD CONECT CAE 3 CAH CAJ HAE CONECT NAF 2 CAD NAG CONECT NAG 3 NAF CAJ HNAG CONECT CAH 3 NAA CAB CAE CONECT CAI 3 CAC CAD CAJ CONECT CAJ 3 CAE NAG CAI CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAG 1 NAG END HET 6AI 17 HETNAM 6AI 1H-indazol-6-amine FORMUL 6AI C7 H7 N3 RESIDUE 6AN 34 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C16 C12 CONECT C16 3 C8 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 S C13 CONECT S 4 C14 O3 O1 O2 CONECT O3 2 S H3 CONECT O1 1 S CONECT O2 1 S CONECT C13 3 C14 C12 H13 CONECT C12 3 C8 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C7 C10 N CONECT N 2 C9 C6 CONECT C6 3 N C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H3 1 O3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 END HET 6AN 34 HETSYN 6AN 2-ANILINONAPHTHALENE-6-SULFONIC ACID HETNAM 6AN 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2 HETNAM 2 6AN -SULFONATE FORMUL 6AN C16 H13 N1 O3 S1 RESIDUE 6AP 17 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 6AP 17 HETSYN 6AP 2,6-DIAMINOPURINE HETNAM 6AP 9H-PURINE-2,6-DIAMINE FORMUL 6AP C5 H6 N6 RESIDUE 6AU 39 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C7 C5 CONECT C7 3 C6 C72 O71 CONECT C72 4 C7 H72 H72A H72B CONECT O71 1 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT O3' 2 C3' HO3' xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HO3' 1 O3' END HET 6AU 39 HETNAM 6AU 6-acetyluridine 5'-phosphate FORMUL 6AU C11 H15 N2 O10 P1 RESIDUE 6AW 78 CONECT O31 1 C30 CONECT C30 3 O31 O32 N29 CONECT O32 2 C30 C33 CONECT C33 4 O32 C34 H1 H2 CONECT C34 3 C33 S38 C35 CONECT S38 2 C34 C37 CONECT C37 3 S38 N36 H3 CONECT N36 2 C37 C35 CONECT C35 3 C34 N36 H4 CONECT N29 3 C30 C03 H5 CONECT C03 4 N29 C02 C04 H6 CONECT C02 4 C03 C01 H7 H8 CONECT C01 4 C02 H9 H10 H11 CONECT C04 4 C03 C05 H12 H13 CONECT C05 4 C04 C06 H14 H15 CONECT C06 4 C05 C07 N09 H16 CONECT C07 4 C06 C08 H17 H18 CONECT C08 4 C07 H19 H20 H21 CONECT N09 3 C06 C10 H22 CONECT C10 3 N09 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N15 H23 CONECT C13 4 C12 O14 H24 H25 CONECT O14 2 C13 H26 CONECT N15 3 C12 C16 H27 CONECT C16 3 N15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 H28 H29 H30 CONECT C20 4 N18 C21 H31 H32 CONECT C21 3 C20 N28 C22 CONECT N28 2 C21 C24 CONECT C24 3 N28 C25 S23 CONECT C25 4 C24 C27 C26 H33 CONECT C27 4 C25 H34 H35 H36 CONECT C26 4 C25 H37 H38 H39 CONECT S23 2 C24 C22 CONECT C22 3 C21 S23 H40 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C37 CONECT H4 1 C35 CONECT H5 1 N29 CONECT H6 1 C03 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C01 CONECT H10 1 C01 CONECT H11 1 C01 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C05 CONECT H15 1 C05 CONECT H16 1 C06 CONECT H17 1 C07 CONECT H18 1 C07 CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N09 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 O14 CONECT H27 1 N15 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C20 CONECT H33 1 C25 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C26 CONECT H40 1 C22 END HET 6AW 78 HETNAM 6AW 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propa HETNAM 2 6AW n-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amin HETNAM 3 6AW o}octan-3-yl]carbamate FORMUL 6AW C25 H40 N6 O5 S2 RESIDUE 6AZ 36 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H11 CONECT O2P 2 P H12 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 N7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N7 2 C6 N8 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT HN3 1 N3 CONECT N8 2 N7 N9 CONECT N9 1 N8 xxCONECT H11 1 O1P xxCONECT H12 1 O2P END HET 6AZ 36 HETSYN 6AZ 6-AZIDO-UMP HETNAM 6AZ 6-azidouridine 5'-(dihydrogen phosphate) FORMUL 6AZ C9 H12 N5 O9 P1 RESIDUE 6BC 29 CONECT CL17 1 C16 CONECT C16 3CL17 N18 C8 CONECT N18 2 C16 C4 CONECT C4 3 N18 N5 C1 CONECT C8 3 C16 C6 C9 CONECT C6 3 C8 O7 N5 CONECT O7 2 C6 H7 CONECT N5 3 C4 C6 N19 CONECT N19 2 N5 C20 CONECT C20 3 N19 C1 H20 CONECT C1 3 C4 C20 C2 CONECT C2 2 C1 N3 CONECT N3 1 C2 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 O7 END HET 6BC 29 HETNAM 6BC 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrim HETNAM 2 6BC idine-3-carbonitrile FORMUL 6BC C14 H9 Cl1 N4 O1 RESIDUE 6BD 36 CONECT CAQ 3 CAH CAS CAP CONECT CAH 3 CAQ CAD HAH CONECT CAD 3 CAH CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF CAS HAJ CONECT CAS 3 CAQ CAJ CAT CONECT CAT 3 CAS CAK CAR CONECT CAK 3 CAT CAG HAK CONECT CAG 3 CAK CAE HAG CONECT CAE 3 CAG CAI HAE CONECT CAI 3 CAE CAR HAI CONECT CAR 3 CAT CAI CAP CONECT CAP 3 CAQ CAR NAM CONECT NAM 2 CAP OAN CONECT OAN 2 NAM CAL CONECT CAL 4 OAN CAU HAL HALA CONECT CAU 4 CAL CAA CAO HAU CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAO 3 CAU OAC OAB CONECT OAC 1 CAO CONECT OAB 2 CAO HOAB CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAU 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB END HET 6BD 36 HETSYN 6BD (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic HETSYN 2 6BD acid HETNAM 6BD (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropano HETNAM 2 6BD ic acid FORMUL 6BD C17 H15 N1 O3 RESIDUE 6BG 23 CONECT BR6 1 C6 CONECT C6 4 BR6 C5 H1 H2 CONECT C5 4 C6 O5 C4 H3 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H4 CONECT O1 2 C1 H5 CONECT C4 4 C5 O4 C3 H6 CONECT O4 2 C4 H7 CONECT C3 4 C4 O3 C2 H8 CONECT O3 2 C3 H9 CONECT C2 4 C1 C3 O2 H10 CONECT O2 2 C2 H11 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 O1 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C2 CONECT H11 1 O2 END HET 6BG 23 HETNAM 6BG 6-bromo-6-deoxy-beta-D-glucopyranose FORMUL 6BG C6 H11 Br1 O5 RESIDUE 6BP 7 CONECT BR1 1 PT CONECT BR2 1 PT CONECT BR3 1 PT CONECT BR4 1 PT CONECT BR5 1 PT CONECT BR6 1 PT END HET 6BP 7 HETNAM 6BP HEXABROMOPLATINATE(IV) FORMUL 6BP Br6 Pt1 2- RESIDUE 6C3 37 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 N1 O1 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C7 C10 C14 CONECT C16 3 C17 C18 H16 CONECT C19 4 C18 H191 H192 H193 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C1 C9 HN1 CONECT CL1 1 C4 CONECT O1 1 C9 CONECT C17 3 C8 C16 O2 CONECT O2 2 C17 N2 CONECT N2 2 O2 C18 CONECT C18 3 C16 C19 N2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 END HET 6C3 37 HETNAM 6C3 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1 HETNAM 2 6C3 H)-ONE FORMUL 6C3 C19 H13 Cl1 N2 O2 RESIDUE 6C6 50 CONECT C65 4 C64 C61 H1 H2 CONECT C64 4 C65 C63 H3 H4 CONECT C63 4 C64 C62 H5 H6 CONECT C62 4 C63 C61 H7 H8 CONECT C61 4 C65 C62 N6 H9 CONECT N6 3 C61 C6 H10 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H12 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H13 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H14 CONECT O2' 2 C2' H15 CONECT C3' 4 C2' O3' C4' H16 CONECT O3' 2 C3' H17 CONECT C4' 4 O4' C3' C5' H18 CONECT C5' 4 C4' O5' H19 H20 CONECT O5' 2 C5' PA CONECT PA 4 O5' OA2 OA3 OA1 CONECT OA2 2 PA H21 CONECT OA3 1 PA CONECT OA1 2 PA H22 CONECT H1 1 C65 CONECT H2 1 C65 CONECT H3 1 C64 CONECT H4 1 C64 CONECT H5 1 C63 CONECT H6 1 C63 CONECT H7 1 C62 CONECT H8 1 C62 CONECT H9 1 C61 CONECT H10 1 N6 CONECT H11 1 C2 CONECT H12 1 C8 CONECT H13 1 C1' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C3' CONECT H17 1 O3' CONECT H18 1 C4' CONECT H19 1 C5' CONECT H20 1 C5' xxCONECT H21 1 OA2 xxCONECT H22 1 OA1 END HET 6C6 50 HETNAM 6C6 N-cyclopentyladenosine 5'-(dihydrogen phosphate) FORMUL 6C6 C15 H22 N5 O7 P1 RESIDUE 6CA 70 CONECT O35 1 C33 CONECT C33 3 O35 O34 C32 CONECT O34 2 C33 H34 CONECT C32 3 C33 C36 C31 CONECT C36 3 C32 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C31 H39 CONECT C31 3 C32 C39 N30 CONECT N30 3 C31 C27 H30 CONECT C27 3 N30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 O23 CONECT O23 2 C24 C22 CONECT C22 4 O23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C11 CONECT C11 3 O16 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C5 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 C1 CONECT C1 3 C2 O14 O15 CONECT O14 2 C1 H14 CONECT O15 1 C1 CONECT H34 1 O34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H30 1 N30 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 O14 END HET 6CA 70 HETNAM 6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPH HETNAM 2 6CA ENYL-4-CARBOXYLIC ACID FORMUL 6CA C32 H31 N1 O6 RESIDUE 6CF 46 CONECT N1 3 C2 C6 C1' CONECT P1 4 O1A O2A C3A O5' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT P2 4 O1B O2B C3A O3B CONECT N3 2 C2 C4 CONECT P3 4 O1G O2G O3B O3G CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 2 P1 HO1A CONECT O1B 1 P2 CONECT O1G 2 P3 HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT F2A 1 C3A CONECT O2A 1 P1 CONECT O2B 2 P2 HO2B CONECT O2G 2 P3 HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 P1 P2 F1A F2A CONECT O3B 2 P2 P3 CONECT O3G 1 P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 6CF 46 HETNAM 6CF 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p HETNAM 2 6CF hosphoryl]methyl}(hydroxy)phosphoryl]cytidine FORMUL 6CF C10 H16 F2 N3 O12 P3 RESIDUE 6CL 28 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ NZ HE CONECT CZ 3 CE OH1 OH2 CONECT OH1 1 CZ CONECT OH2 2 CZ HH2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 CE CONECT HH2 1 OH2 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET 6CL 28 HETNAM 6CL 6-CARBOXYLYSINE FORMUL 6CL C7 H15 N2 O4 1+ RESIDUE 6CM 75 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 6CM 75 HETSYN 6CM C6-CERAMIDE, N-HEXANOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R,4 HETSYN 2 6CM E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2- HETSYN 3 6CM HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 6CM N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE FORMUL 6CM C24 H47 N1 O3 RESIDUE 6CN 35 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C7 2 C6 N8 CONECT N8 1 C7 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT HN3 1 N3 END HET 6CN 35 HETNAM 6CN 6-cyanouridine 5'-phosphate FORMUL 6CN C10 H12 N3 O9 P1 RESIDUE 6CP 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT CL1 1 C19 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 6CP 45 HETNAM 6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE FORMUL 6CP C18 H20 Cl1 N5 O1 RESIDUE 6CR 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N20 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 CL1 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT CL1 1 C6 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT N20 3 C2 HN20 HN2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 6CR 32 HETNAM 6CR 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine FORMUL 6CR C10 H12 Cl1 N5 O4 RESIDUE 6CS 21 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 2 CA CAI CONECT CAI 3 N CAA NAG CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT NAG 3 CAI CG2 HN CONECT CG2 4 NAG CB HG21 HG22 CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HOG1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 NAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HB 1 CB CONECT HOG1 1 OG1 END HET 6CS 21 HETNAM 6CS (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE HETNAM 2 6CS -4-CARBOXYLIC ACID FORMUL 6CS C6 H10 N2 O3 RESIDUE 6CT 41 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HO1P CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' N1 C' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C' 4 C4' C1' CM' H' CONECT CM' 4 C' HM'1 HM'2 HM'3 xxCONECT HO1P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H' 1 C' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET 6CT 41 HETNAM 6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMIN HETNAM 2 6CT YL-CYCLOPENTYLMETHYL]ESTER GROUP FORMUL 6CT C12 H19 N2 O7 P1 RESIDUE 6CW 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CLL CZ3 CONECT CLL 1 CH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 6CW 27 HETNAM 6CW 6-CHLORO-L-TRYPTOPHAN FORMUL 6CW C11 H11 Cl1 N2 O2 RESIDUE 6DE 34 CONECT O14 1 C13 CONECT C13 3 O14 O15 C12 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C12 3 C13 C18 C10 CONECT C18 3 C12 C19 N1 CONECT C19 4 C18 H191 H192 H193 CONECT C10 3 C12 C11 N9 CONECT C11 4 C10 H111 H112 H113 CONECT N9 2 C10 N1 CONECT N1 3 C18 N9 C2 CONECT C2 3 N1 C3 C8 CONECT C3 3 C2 CL4 C5 CONECT CL4 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 6DE 34 HETNAM 6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI HETNAM 2 6DE C ACID ETHYL ESTER FORMUL 6DE C14 H15 Cl1 N2 O2 RESIDUE 6DR 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAN CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAO CONECT CAF 2 C5 CAE CONECT CAG 3 CAI NAP HAG CONECT CAH 3 CAJ NAP HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAL CAW HAK CONECT CAL 3 CAK CAZ HAL CONECT CAM 3 CAW CAX HAM CONECT CAN 4 C4 CAA HAN HANA CONECT CAO 4 CAE CAX HAO HAOA CONECT NAP 2 CAG CAH CONECT OAS 2 CAB CAZ CONECT CAV 3 CAI CAJ CAW CONECT CAW 3 CAK CAM CAV CONECT CAX 3 CAM CAO CAZ CONECT CAZ 3 CAL OAS CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 6DR 48 HETNAM 6DR 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y HETNAM 2 6DR n-1-yl}pyrimidine-2,4-diamine FORMUL 6DR C21 H21 N5 O1 RESIDUE 6DS 74 CONECT C1 3 C2 C6 O62 CONECT O1 2 C64 H1 CONECT C2 3 C1 C3 C34 CONECT O2 2 C16 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C28 C43 H6 CONECT C8 4 C44 F2 F1 F3 CONECT C9 4 C27 H7 H8 H9 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H10 H11 CONECT C13 4 C10 C14 H12 H13 CONECT C14 4 C13 H14 H15 H16 CONECT C16 3 O2 C17 O71 CONECT C17 4 C16 C67 H17 H18 CONECT C20 4 C12 H19 H20 H21 CONECT C26 3 C11 C27 H22 CONECT C27 3 C9 C26 C28 CONECT C28 3 C7 C27 C29 CONECT C29 3 C28 C30 H23 CONECT C30 3 C11 C29 H24 CONECT C34 4 C2 H25 H26 H27 CONECT C43 3 C7 C44 H28 CONECT C44 4 C8 C43 O47 C48 CONECT O47 2 C44 H29 CONECT C48 4 C44 F6 F5 F4 CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H30 H31 CONECT C64 4 O1 C63 C67 H32 CONECT C67 4 C17 C64 H33 H34 CONECT O71 1 C16 CONECT F2 1 C8 CONECT F1 1 C8 CONECT F3 1 C8 CONECT F6 1 C48 CONECT F5 1 C48 CONECT F4 1 C48 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C26 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C34 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C43 CONECT H29 1 O47 CONECT H30 1 C63 CONECT H31 1 C63 CONECT H32 1 C64 CONECT H33 1 C67 CONECT H34 1 C67 END HET 6DS 74 HETNAM 6DS (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4 HETNAM 2 6DS -trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]p HETNAM 3 6DS henyl}pentan-3-yl)phenoxy]pentanoic acid FORMUL 6DS C29 H34 F6 O5 RESIDUE 6EA 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 3 C4 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 N16 C22 CONECT N16 2 C11 C15 CONECT C19 3 C14 C20 O25 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C15 N21 H22 CONECT O25 2 C19 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N30 C31 H27 CONECT N30 3 C27 H301 H302 CONECT C31 4 C27 C33 H311 H312 CONECT C33 3 C31 C36 C39 CONECT C36 3 C33 N37 H36 CONECT N37 3 C36 C38 H37 CONECT C38 3 N37 C39 C43 CONECT C39 3 C33 C38 C46 CONECT C43 3 C38 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 C36 CONECT H37 1 N37 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET 6EA 51 HETNAM 6EA (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAP HETNAM 2 6EA HTYRIDIN-5-YLOXY)-EHYLAMINE FORMUL 6EA C24 H21 N5 O1 RESIDUE 6FA 87 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A O6 C7 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P PA CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4X CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5X CONECT C5X 3 N7A C6A C4X CONECT C6A 3 C5X N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4X CONECT C4X 3 N9A C5X N3A CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A END HET 6FA 87 HETNAM 6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE FORMUL 6FA C27 H33 N9 O16 P2 RESIDUE 6FL 22 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT FAC 1 CD1 CONECT FAD 1 CD1 CONECT FAE 1 CD1 CONECT FAF 1 CD2 CONECT FAG 1 CD2 CONECT FAH 1 CD2 CONECT CD1 4 CG FAC FAD FAE CONECT CD2 4 CG FAF FAG FAH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HXT 1 OXT END HET 6FL 22 HETNAM 6FL 5,5,5,5',5',5'-hexafluoro-L-leucine FORMUL 6FL C6 H7 F6 N1 O2 RESIDUE 6FP 19 CONECT O9 1 C9 CONECT C9 3 O9 C6 H2 CONECT C6 3 C9 N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H4 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H5 H6 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H7 CONECT H2 1 C9 CONECT H4 1 N3 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 C7 END HET 6FP 19 HETSYN 6FP 6-formylpterin HETNAM 6FP 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde FORMUL 6FP C7 H5 N5 O2 RESIDUE 6GB 50 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H7 CONECT O3P 2 P H8 CONECT P 4 O3P O1P O2P O6 CONECT O1P 2 P H9 CONECT O2P 1 P CONECT O6 2 C6 P CONECT O5 2 C1 C5 CONECT O1 2 C1 C6' CONECT O4 2 C4 H10 CONECT O3 2 C3 H11 CONECT O2 2 C2 H12 CONECT C1' 4 O1' C2' O5' H13 CONECT O1' 2 C1' H14 CONECT C2' 4 C1' O2' C3' H15 CONECT O2' 2 C2' H16 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C4' C6' H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' H19 CONECT C3' 4 C2' C4' O3' H20 CONECT O3' 2 C3' H21 CONECT C6' 4 O1 C5' H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O3P CONECT H9 1 O1P CONECT H10 1 O4 CONECT H11 1 O3 CONECT H12 1 O2 CONECT H13 1 C1' CONECT H14 1 O1' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 O4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C6' CONECT H23 1 C6' END HET 6GB 50 HETSYN 6GB gentiobiose 6-phosphate HETNAM 6GB 6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucop HETNAM 2 6GB yranose FORMUL 6GB C12 H23 O14 P1 RESIDUE 6GO 19 CONECT C6A 4 O6 H6A H6AA H6AB CONECT O6 2 C6A C6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 HN2 HN2A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 END HET 6GO 19 HETSYN 6GO 6-methoxy-7H-purin-2-amine HETNAM 6GO 6-O-methylguanine FORMUL 6GO C6 H7 N5 O1 RESIDUE 6GP 33 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT C9 4 O9 H91 H92 H93 CONECT O9 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 6GP 33 HETNAM 6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 6GP C9 H15 N1 O8 RESIDUE 6GU 15 CONECT CL6 1 C6 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 CL6 N1 C5 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 6GU 15 HETSYN 6GU 6-chloro-9H-purin-2-amine HETNAM 6GU 6-chloroguanine FORMUL 6GU C5 H4 Cl1 N5 RESIDUE 6HA 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET 6HA 39 HETNAM 6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSP HETNAM 2 6HA HORYL-D-ARABINO-HEXITOL FORMUL 6HA C11 H16 N5 O6 P1 RESIDUE 6HC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N1 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 6HC 37 HETNAM 6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOS HETNAM 2 6HC PHORYL-D-ARABINO-HEXITOL FORMUL 6HC C10 H16 N3 O7 P1 RESIDUE 6HE 69 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D HAD1 HAD2 HAD3 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD END HET 6HE 69 HETNAM 6HE 6-METHY-6-DEPROPIONATEHEMIN FORMUL 6HE C32 H30 Fe1 N4 O2 RESIDUE 6HG 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 6HG 40 HETNAM 6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSP HETNAM 2 6HG HORYL-D-ARABINO-HEXITOL FORMUL 6HG C11 H16 N5 O7 P1 RESIDUE 6HI 68 CONECT N3 2 C5 C2 CONECT C4 4 C6 H4 H4A H4B CONECT C5 3 N3 C12 C27 CONECT C6 4 C4 C13 N4 H6 CONECT C7 4 C8 C12 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C23 C32 H26 CONECT F2 1 C29 CONECT C29 3 C20 F2 C23 CONECT C23 3 C26 C29 H23 CONECT C32 3 C17 C26 C1 CONECT C1 4 C32 N2 H1 H1A CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O2 C2 CONECT O2 1 C3 CONECT C2 3 N3 C3 N4 CONECT N4 3 C6 C2 C12 CONECT C12 3 C5 C7 N4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O7 O6 CONECT O7 1 C36 CONECT O6 2 C36 HO6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET 6HI 68 HETNAM 6HI (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophe HETNAM 2 6HI nyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyh HETNAM 3 6HI eptanoic acid FORMUL 6HI C27 H31 F2 N3 O5 RESIDUE 6HK 45 CONECT O2 1 C13 CONECT C13 3 O2 N2 C12 CONECT N2 3 C13 C14 H9 CONECT C14 3 N2 C6 C15 CONECT C6 3 C14 C5 N1 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H3 CONECT C15 3 C14 C3 H10 CONECT C3 3 C4 C15 C2 CONECT C2 4 C3 C1 H1 H2 CONECT C1 3 C2 O3 O1 CONECT O3 2 C1 C20 CONECT C20 4 O3 H203 H202 H201 CONECT O1 1 C1 CONECT C12 3 C13 C7 C11 CONECT C7 3 C12 N1 C8 CONECT N1 3 C6 C7 H5 CONECT C11 3 C12 C10 H8 CONECT C10 3 C11 C9 H7 CONECT C9 3 C10 C8 C16 CONECT C8 3 C7 C9 H6 CONECT C16 3 C9 N4 C17 CONECT N4 3 C16 C19 C18 CONECT C19 4 N4 H193 H191 H192 CONECT C18 3 N4 N3 H12 CONECT N3 2 C18 C17 CONECT C17 3 C16 N3 H11 CONECT H9 1 N2 CONECT H4 1 C5 CONECT H3 1 C4 CONECT H10 1 C15 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H5 1 N1 CONECT H8 1 C11 CONECT H7 1 C10 CONECT H6 1 C8 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H12 1 C18 CONECT H11 1 C17 END HET 6HK 45 HETNAM 6HK methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihy HETNAM 2 6HK dro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate FORMUL 6HK C20 H18 N4 O3 RESIDUE 6HN 24 CONECT N1 3 CE O2 O1 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 N1 CD HE HEA CONECT O2 1 N1 CONECT O1 1 N1 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HXT 1 OXT END HET 6HN 24 HETNAM 6HN 6-nitro-L-norleucine FORMUL 6HN C6 H12 N2 O4 RESIDUE 6HS 67 CONECT C11 4 C21 O11 O51 H1 CONECT C12 4 C22 C62 N12 H2 CONECT C13 4 C23 O53 O62 H3 CONECT C21 4 C11 C31 N21 H4 CONECT C22 4 C12 C32 H5 H6 CONECT C23 4 C13 C33 O23 H7 CONECT C31 4 C21 C41 H8 H9 CONECT C32 4 C22 C42 N32 H10 CONECT C33 4 C23 C43 N33 H11 CONECT C41 3 C31 C51 H12 CONECT C42 4 C32 C52 O11 H13 CONECT C43 4 C33 C53 C83 O43 CONECT C51 3 C41 C61 O51 CONECT C52 4 C42 C62 O52 H14 CONECT C53 4 C43 O53 H15 H16 CONECT C61 4 C51 O61 H17 H18 CONECT C62 4 C12 C52 O62 H19 CONECT C83 4 C43 H20 H21 H22 CONECT C93 4 N33 H23 H24 H25 CONECT N12 3 C12 H26 H27 CONECT N21 3 C21 H29 H30 CONECT N32 3 C32 H32 H33 CONECT N33 3 C33 C93 H35 CONECT O61 2 C61 H37 CONECT O11 2 C11 C42 CONECT O23 2 C23 H38 CONECT O43 2 C43 H39 CONECT O51 2 C11 C51 CONECT O52 2 C52 H40 CONECT O53 2 C13 C53 CONECT O62 2 C13 C62 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C33 CONECT H12 1 C41 CONECT H13 1 C42 CONECT H14 1 C52 CONECT H15 1 C53 CONECT H16 1 C53 CONECT H17 1 C61 CONECT H18 1 C61 CONECT H19 1 C62 CONECT H20 1 C83 CONECT H21 1 C83 CONECT H22 1 C83 CONECT H23 1 C93 CONECT H24 1 C93 CONECT H25 1 C93 CONECT H26 1 N12 CONECT H27 1 N12 CONECT H29 1 N21 CONECT H30 1 N21 CONECT H32 1 N32 CONECT H33 1 N32 CONECT H35 1 N33 CONECT H37 1 O61 CONECT H38 1 O23 CONECT H39 1 O43 CONECT H40 1 O52 END HET 6HS 67 HETSYN 6HS 6'-hydroxysisomicin HETNAM 6HS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hyd HETNAM 2 6HS roxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyc HETNAM 3 6HS lohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabi HETNAM 4 6HS nopyranoside FORMUL 6HS C19 H36 N4 O8 RESIDUE 6HT 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N1 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 6HT 39 HETNAM 6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSP HETNAM 2 6HT HORYL-D-ARABINO-HEXITOL FORMUL 6HT C11 H17 N2 O8 P1 RESIDUE 6IA 52 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C12 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 6IA 52 HETNAM 6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6IA C15 H24 N5 O7 P1 RESIDUE 6IG 68 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 C20 HN3 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N5 H151 H152 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 C25 H211 H212 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 END HET 6IG 68 HETNAM 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOL HETNAM 2 6IG IN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE FORMUL 6IG C27 H35 N5 O1 RESIDUE 6IN 52 CONECT C1 3 C2 C6 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C7 C13 CONECT C7 3 N10 C12 C27 CONECT C12 3 C5 C7 C32 CONECT C13 4 N10 C14 H131 H132 CONECT C14 3 C13 C17 C21 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C27 4 C7 H271 H272 H273 CONECT C32 4 C12 C34 H321 H322 CONECT C34 3 C32 N37 O40 CONECT N37 3 C34 H371 H372 CONECT O40 1 C34 CONECT O41 2 C1 C42 CONECT C42 4 O41 C43 H421 H422 CONECT C43 4 C42 C46 H431 H432 CONECT C46 4 C43 C49 H461 H462 CONECT C49 3 C46 O52 O54 CONECT O52 2 C49 HXT CONECT O54 1 C49 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HXT 1 O52 END HET 6IN 52 HETNAM 6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY HETNAM 2 6IN )-BUTYRIC ACID FORMUL 6IN C22 H24 N2 O4 RESIDUE 6IP 33 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N18 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 HN15 CONECT C16 3 C12 N15 C17 CONECT C17 3 C9 C16 H17 CONECT N18 2 C2 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 END HET 6IP 33 HETNAM 6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE FORMUL 6IP C15 H15 N3 RESIDUE 6JZ 43 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O1 H2 H2A CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H3 H3A CONECT C4 4 C3 O2 H4 H4A CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H5 H5A CONECT C6 4 C5 O3 H6 H6A CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H7 H7A CONECT C8 4 C7 O4 H8 H8A CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H9 H9A CONECT C10 4 C9 O5 H10 H10A CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET 6JZ 43 HETSYN 6JZ Part of Jeffamine HETNAM 6JZ 3,6,9,12,15-pentaoxaheptadecane FORMUL 6JZ C12 H26 O5 RESIDUE 6KJ 37 CONECT OA2 1 C CONECT C 3 OA2 OA1 CA CONECT OA1 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG NE H10 CONECT NE 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H11 CONECT NH1 3 CZ OH H12 CONECT OH 2 NH1 C1 CONECT C1 4 OH C4 C3 C2 CONECT C4 4 C1 H13 H14 H15 CONECT C3 4 C1 H16 H17 H18 CONECT C2 4 C1 H19 H20 H21 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NH2 CONECT H12 1 NH1 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C2 END HET 6KJ 37 HETNAM 6KJ (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline FORMUL 6KJ C10 H20 N4 O3 RESIDUE 6LI 56 CONECT C1 4 N1 O1 C4 H1 CONECT N1 3 C1 C7 C8 CONECT O1 2 C1 C2 CONECT P1 4 O4 O7 O8 O9 CONECT CL1 1 C16 CONECT C2 4 O1 C3 C5 H2 CONECT N2 3 C6 C8 C11 CONECT O2 2 C4 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C9 C10 HN3 CONECT O3 2 C3 HO3 CONECT C4 4 C1 O2 C3 H4 CONECT N4 2 C7 C9 CONECT O4 2 P1 C5 CONECT C5 4 C2 O4 H5 H5A CONECT N5 3 C9 HN5 HN5A CONECT O5 1 C10 CONECT C6 3 N2 C7 C10 CONECT O6 2 C12 C13 CONECT C7 3 N1 N4 C6 CONECT O7 1 P1 CONECT C8 3 N1 N2 H8 CONECT O8 2 P1 HO8 CONECT C9 3 N3 N4 N5 CONECT O9 2 P1 HO9 CONECT C10 3 N3 O5 C6 CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 O6 C11 H12 H12A CONECT C13 3 O6 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 CL1 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 xxCONECT HO8 1 O8 xxCONECT HO9 1 O9 END HET 6LI 56 HETNAM 6LI 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen ph HETNAM 2 6LI osphate) FORMUL 6LI C18 H22 Cl1 N5 O9 P1 1+ RESIDUE 6LQ 71 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 N5 H41C H42C CONECT N5 3 C4 C6 S8 CONECT C6 4 N5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT S8 4 N5 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 N21 N23 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C20 H231 H232 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 C33 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 C38 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 N34 C37 H381 H382 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H26 1 N26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET 6LQ 71 HETNAM 6LQ 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 6LQ N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CAR HETNAM 3 6LQ BOXAMIDE FORMUL 6LQ C27 H33 N7 O3 S1 RESIDUE 6LX 70 CONECT CAW 3 CAX CAM HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ CAO CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM OAV NAK CONECT OAV 1 CAL CONECT NAK 3 CAL CAU CAJ CONECT CAU 4 NAK CBC HAU1 HAU2 CONECT CBC 4 CAU CBD HBC1 HBC2 CONECT CBD 4 CBC NBE HBD1 HBD2 CONECT NBE 3 CBD HBE1 HBE2 CONECT CAJ 4 NAK CAB CAI HAJ CONECT CAB 4 CAJ CAA CAC HAB CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAI 3 CAJ OAH CAT CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAF CAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CLA CAP CONECT CLA 1 CAE CONECT CAP 3 CAE CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 3 CAR OBA CAT CONECT OBA 1 CAS CONECT CAT 3 CAI CAS CBB CONECT CBB 4 CAT CBG HBB1 HBB2 CONECT CBG 3 CBB CBF CBH CONECT CBF 3 CBG CBI HBF CONECT CBI 3 CBF CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBH HBK CONECT CBH 3 CBG CBK HBH CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAJ 1 CAJ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HAB 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBH 1 CBH CONECT HBF 1 CBF CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI END HET 6LX 70 HETNAM 6LX N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H HETNAM 2 6LX -chromen-2-yl)-2-methylpropyl]-4-methylbenzamide FORMUL 6LX C31 H33 Cl1 N2 O3 RESIDUE 6M0 48 CONECT O1 2 MO2 O8 CONECT MO1 3 O17 O21 O26 CONECT O2 2 MO5 MO6 CONECT O3 2 MO3 MO4 CONECT O4 2 MO4 MO5 CONECT O5 2 MO2 MO6 CONECT O6 2 MO2 HO6 CONECT O7 2 MO2 HO7 CONECT O8 2 O1 MO2 CONECT O9 2 MO2 HO9 CONECT O10 2 MO3 HO10 CONECT O11 2 MO3 HO11 CONECT O12 2 MO3 HO12 CONECT O13 2 MO3 HO13 CONECT O14 2 MO4 HO14 CONECT O15 2 MO4 HO15 CONECT O16 2 MO4 HO16 CONECT O17 2 MO1 MO4 CONECT O18 2 MO5 HO18 CONECT O19 2 MO5 HO19 CONECT O20 2 MO5 HO20 CONECT O21 2 MO1 MO5 CONECT O22 2 MO6 O25 CONECT O23 2 MO6 HO23 CONECT O24 2 MO6 HO24 CONECT O25 2 MO6 O22 CONECT O26 2 MO1 HO26 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO16 1 O16 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 END HET 6M0 48 HETNAM 6M0 MO(6)-O(26) Cluster FORMUL 6M0 H16 Mo6 O26 RESIDUE 6MA 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MA 39 HETNAM 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MA C11 H16 N5 O6 P1 RESIDUE 6MC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MC 39 HETNAM 6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MC C11 H16 N5 O6 P1 RESIDUE 6MD 35 CONECT O5' 2 C5' H1 CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' O2' C1' H7 CONECT O2' 2 C2' H8 CONECT C1' 4 O4' C2' N9 H9 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H10 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CZ H11 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H12 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CZ 4 N6 H13 H14 H15 CONECT H1 1 O5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 C1' CONECT H10 1 C8 CONECT H11 1 N6 CONECT H12 1 C2 CONECT H13 1 CZ CONECT H14 1 CZ CONECT H15 1 CZ END HET 6MD 35 HETNAM 6MD N-methyladenosine FORMUL 6MD C11 H15 N5 O4 RESIDUE 6ME 27 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 4 C6 C4A H5 H5A CONECT C6 4 C5 C7 C13 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C8A H8 H8A CONECT C13 4 C6 H13 H13A H13B CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 END HET 6ME 27 HETNAM 6ME (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine FORMUL 6ME C9 H14 N4 RESIDUE 6MI 42 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT N1M 3 C2M C8A C1' CONECT C2M 3 N1M O2M C3M CONECT O2M 1 C2M CONECT C3M 3 C2M N4M C3I CONECT N4M 2 C3M C4A CONECT C4A 3 N4M C8A C5M CONECT C8A 3 N1M C4A N8M CONECT N8M 3 C8A C7M H8M CONECT C7M 3 N8M N7M N6M CONECT N7M 3 C7M H7M1 H7M2 CONECT N6M 2 C7M C5M CONECT C5M 3 C4A N6M O5M CONECT O5M 1 C5M CONECT C3I 4 C3M H3I1 H3I2 H3I3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1M C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H8M 1 N8M CONECT H7M1 1 N7M CONECT H7M2 1 N7M CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET 6MI 42 HETNAM 6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE FORMUL 6MI C12 H16 N5 O8 P1 RESIDUE 6MN 30 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O6 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O6 2 P C6 CONECT C6 4 O6 C5 H6 H6A CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 HN2 HN2A CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET 6MN 30 HETSYN 6MN Mannosamine-6-phosphate HETNAM 6MN 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose FORMUL 6MN C6 H14 N1 O8 P1 RESIDUE 6MO 1 END HET 6MO 1 HETNAM 6MO MOLYBDENUM(VI) ION FORMUL 6MO Mo1 6+ RESIDUE 6MP 16 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C7 C5 CONECT C7 4 C6 H71 H72 H73 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 END HET 6MP 16 HETNAM 6MP 6-METHYLPURINE FORMUL 6MP C6 H6 N4 RESIDUE 6MR 50 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA SAZ HN CONECT SAZ 4 N OBE OAP CAY CONECT OBE 1 SAZ CONECT OAP 1 SAZ CONECT CAY 3 SAZ CAX CAO CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAM HAW CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM CAK CAV CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAT HAJ CONECT CAT 3 CAJ I CAU CONECT I 1 CAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAL CAU HAV CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 6MR 50 HETNAM 6MR N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN FORMUL 6MR C23 H19 I1 N2 O4 S1 RESIDUE 6MT 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MT 39 HETNAM 6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MT C11 H16 N5 O6 P1 RESIDUE 6MZ 40 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 C9 H6 CONECT C9 4 N6 H9C1 H9C2 H9 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT P 4 O1P O2P O5' O3P CONECT O3P 2 P H3P CONECT H2 1 C2 xxCONECT H1P 1 O1P CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT HB 1 O3' xxCONECT H3P 1 O3P CONECT H6 1 N6 CONECT H9 1 C9 END HET 6MZ 40 HETNAM 6MZ N6-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 6MZ C11 H16 N5 O7 P1 RESIDUE 6NA 20 CONECT CA 4 C CB HAC1 HAC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG C6 HDC1 HDC2 CONECT C6 4 CD H6C1 H6C2 H6C3 CONECT OXT 2 C HXT CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HXT 1 OXT END HET 6NA 20 HETNAM 6NA HEXANOIC ACID FORMUL 6NA C6 H12 O2 RESIDUE 6NH 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HN11 HN12 CONECT N2 2 C7 HN2 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C5' CONECT C5' 3 C8 C4' N1' CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' H4' CONECT C3' 3 C4' N2' C1B CONECT N2' 3 C3' N1' H2' CONECT N1' 2 C5' N2' CONECT C1B 3 C3' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4' 1 O4' CONECT H2' 1 N2' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 6NH 38 HETNAM 6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOL HETNAM 2 6NH E-5-CARBOXAMIDINE FORMUL 6NH C17 H14 N6 O1 RESIDUE 6NI 17 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H41 CONECT C5 3 C6 C4 H51 CONECT N1 3 C8 N2 HN11 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 H31 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN11 1 N1 CONECT H31 1 C3 END HET 6NI 17 HETNAM 6NI 6-NITROINDAZOLE FORMUL 6NI C7 H5 N3 O2 RESIDUE 6NP 62 CONECT C1 3 N1 C4 N4 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C17 CONECT C3 3 C2 C5 C4 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N3 H7 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C4 3 C1 C3 H4 CONECT C10 4 C16 C27 H101 H102 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C11 C15 CONECT C17 3 C2 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C27 4 C10 C28 N5 H27 CONECT C28 4 C27 N4 H281 H282 CONECT N4 3 C1 C28 C29 CONECT C29 4 N4 C30 H291 H292 CONECT C30 4 C29 N5 H301 H302 CONECT N5 3 C27 C30 HN5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN5 1 N5 END HET 6NP 62 HETNAM 6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PY HETNAM 2 6NP RIDIN-4-YL)PYRAZINE FORMUL 6NP C30 H27 N5 RESIDUE 6NT 16 CONECT O21 1 NO1 CONECT NO1 3 O21 O11 C5 CONECT O11 1 NO1 CONECT C5 3 NO1 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C7 N1 C3A CONECT N1 2 C7A N2 CONECT C3A 3 C7A C4 N3 CONECT C4 3 C5 C3A H4 CONECT N3 3 C3A N2 H3 CONECT N2 2 N1 N3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H3 1 N3 END HET 6NT 16 HETNAM 6NT 6-NITROBENZOTRIAZOLE FORMUL 6NT C6 H4 N4 O2 RESIDUE 6OB 52 CONECT C10 4 C11 C9 OXT H10 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 4 C10 C12 H111 H112 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 HA CONECT C7 4 C8 C6 HA1 HB2 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C5 4 C6 C4 HB1 HC2 CONECT C4 4 C5 C3 HC1 HD2 CONECT C3 4 C4 C2 HD1 HE2 CONECT C2 4 C3 C1 HE1 HF2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HB CONECT OXT 2 C10 HOT CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HA 1 C8 CONECT HA1 1 C7 CONECT HB2 1 C7 CONECT HB1 1 C5 CONECT HC2 1 C5 CONECT HC1 1 C4 CONECT HD2 1 C4 CONECT HD1 1 C3 CONECT HE2 1 C3 CONECT HE1 1 C2 CONECT HF2 1 C2 CONECT HB 1 O2 CONECT HOT 1 OXT END HET 6OB 52 HETNAM 6OB (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid FORMUL 6OB C18 H30 O4 RESIDUE 6OC 52 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 OXT H8 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT OXT 2 C8 HOT1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HOT1 1 OXT END HET 6OC 52 HETNAM 6OC (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid FORMUL 6OC C18 H30 O4 RESIDUE 6OG 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 C CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 4 O6 H1 H2 H3 xxCONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET 6OG 40 HETNAM 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE FORMUL 6OG C11 H16 N5 O7 P1 RESIDUE 6OJ 27 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C14 CONECT C03 3 N02 C04 C08 CONECT C04 3 C03 N05 O17 CONECT N05 3 C04 C06 H05 CONECT C06 4 N05 C07 H06A H06B CONECT C07 4 C06 C08 H07A H07B CONECT C08 3 C03 C07 C09 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL2 CONECT C13 3 C12 C14 CL1 CONECT C14 3 N02 C09 C13 CONECT CL1 1 C13 CONECT CL2 1 C12 CONECT O17 1 C04 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H05 1 N05 CONECT H06A 1 C06 CONECT H06B 1 C06 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H10 1 C10 CONECT H11 1 C11 END HET 6OJ 27 HETSYN 6OJ Dihydro-Bauerine C HETNAM 6OJ 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b HETNAM 2 6OJ ]indol-1-one FORMUL 6OJ C12 H10 Cl2 N2 O1 RESIDUE 6P3 24 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C12 3 C1 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H6 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H7 CONECT C17 3 C12 C16 H8 CONECT C21 3 C15 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 O23 END HET 6P3 24 HETNAM 6P3 6-phenylpyridine-3-carboxylic acid FORMUL 6P3 C12 H9 N1 O2 RESIDUE 6PB 25 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 C61 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT C61 3 C6 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 BR63 C64 CONECT BR63 1 C63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HN7 1 N7 END HET 6PB 25 HETNAM 6PB 6-(3-bromophenyl)-7H-purin-2-amine FORMUL 6PB C11 H8 Br1 N5 RESIDUE 6PC 14 CONECT C1 3 C2 C6 N2 CONECT C3 3 C4 N2 H3 CONECT C4 3 C3 C5 H4 CONECT C2 3 C1 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N2 2 C1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET 6PC 14 HETSYN 6PC PICOLINIC ACID HETNAM 6PC PYRIDINE-2-CARBOXYLIC ACID FORMUL 6PC C6 H5 N1 O2 RESIDUE 6PE 60 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O8 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O6 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 H14 H15 H16 CONECT O6 2 C2 C10 CONECT C10 3 O6 O7 C11 CONECT O7 1 C10 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 H25 H26 H27 CONECT O8 2 P1 C16 CONECT C16 4 O8 C17 H28 H29 CONECT C17 4 C16 N1 H30 H31 CONECT N1 3 C17 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 N1 CONECT H33 1 N1 END HET 6PE 60 HETNAM 6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 6PE C17 H33 N1 O8 P1 1- RESIDUE 6PG 30 CONECT C1 3 C2 O1A O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1A 1 C1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET 6PG 30 HETNAM 6PG 6-PHOSPHOGLUCONIC ACID FORMUL 6PG C6 H13 O10 P1 RESIDUE 6PH 101 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P HO13 CONECT O14 2 P HO14 CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B C3D H3C H3CA CONECT C3D 4 C3C H3D H3DA H3DB CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H58 CONECT C2C 4 C2B C2D H2C H59 CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D C2F H2E H60 CONECT C2F 4 C2E H2F H2FA H61 xxCONECT HO13 1 O13 xxCONECT HO14 1 O14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3DB 1 C3D CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H58 1 C2B CONECT H59 1 C2C CONECT H60 1 C2E CONECT H61 1 C2F END HET 6PH 101 HETSYN 6PH PHOSPHATIDIC ACID HETNAM 6PH (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl p HETNAM 2 6PH entadecanoate FORMUL 6PH C31 H61 O8 P1 RESIDUE 6PL 137 CONECT C26 4 C25 H261 H262 H263 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 O11 O3 CONECT O11 1 C11 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT H2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET 6PL 137 HETSYN 6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE HETNAM 6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOX HETNAM 2 6PL Y)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-O HETNAM 3 6PL XIDE FORMUL 6PL C42 H85 N1 O8 P1 1+ RESIDUE 6PN 42 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 2 CAR HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAS HAF CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAI CAQ HAH CONECT CAI 3 CAH CAT HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAQ HAO HAOA CONECT OAP 2 CAS CAT CONECT CAQ 3 CAH CAJ CAO CONECT CAR 3 OAB CAJ CAT CONECT CAS 3 CAF CAG OAP CONECT CAT 3 CAI OAP CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 6PN 42 HETNAM 6PN 5-hexyl-2-phenoxyphenol FORMUL 6PN C18 H22 O2 RESIDUE 6PO 46 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N1 O6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN1 HN2 CONECT N3 2 C4 C2 CONECT O6 2 C6 C1X CONECT C1X 4 O6 C2X H1X1 H1X2 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X H3X1 H3X2 H3X3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N2 CONECT HN2 1 N2 CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X1 1 C3X CONECT H3X2 1 C3X CONECT H3X3 1 C3X CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET 6PO 46 HETNAM 6PO 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 6PO -6-propoxy-9H-purin-2-amine FORMUL 6PO C13 H20 N5 O7 P1 RESIDUE 6PP 30 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAK HAB HABA HABB CONECT OAC 2 CAL HOAC CONECT OAD 2 CAM HOAD CONECT CAE 3 CAJ CAK HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 4 CAA CAK HAI HAIA CONECT CAJ 4 CAE CAN HAJ HAJA CONECT CAK 3 CAB CAE CAI CONECT CAL 3 OAC CAG CAM CONECT CAM 3 OAD CAL CAN CONECT CAN 3 CAH CAJ CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 6PP 30 HETNAM 6PP 3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol FORMUL 6PP C12 H16 O2 RESIDUE 6PR 27 CONECT OAH 2 PAP HOAH CONECT PAP 4 OAH OAG OAE CAJ CONECT OAG 1 PAP CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAN HAJ1 HAJ2 CONECT CAN 3 CAJ OAD N CONECT OAD 1 CAN CONECT N 3 CAN CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG HOD2 CONECT OD1 1 CG CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C HAA1 HAA2 xxCONECT HOAH 1 OAH xxCONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD2 1 OD2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 6PR 27 HETSYN 6PR (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE HETNAM 6PR (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID FORMUL 6PR C6 H11 N2 O7 P1 RESIDUE 6QM 42 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 O33 CONECT C13 3 C14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CAL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 CAA H341 H342 CONECT CAA 4 C34 HAA1 HAA2 HAA3 CONECT CAL 4 C24 CAB HAL1 HAL2 CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT H341 1 C34 CONECT H342 1 C34 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET 6QM 42 HETNAM 6QM 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBEN HETNAM 2 6QM ZENE-1,3-DIOL FORMUL 6QM C18 H18 N2 O3 S1 RESIDUE 6RG 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAV CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAN CONECT C5 3 C4 C6 CAM CONECT C6 3 N1 C5 NAS CONECT NAA 3 CAT HNAA HNAB CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAC CAK HAG CONECT CAH 3 CAD CAU HAH CONECT CAI 3 CAE CAU HAI CONECT CAJ 3 CAF CAV HAJ CONECT CAK 3 CAG CAV HAK CONECT CAL 3 CAM CAT HAL CONECT CAM 3 C5 CAL HAM CONECT CAN 3 C4 CAT HAN CONECT CAO 4 CAP NAS HAO HAOA CONECT CAP 4 CAO CAU HAP HAPA CONECT NAS 3 C6 CAO HNAS CONECT CAT 3 NAA CAL CAN CONECT CAU 3 CAH CAI CAP CONECT CAV 3 C2 CAJ CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS END HET 6RG 46 HETNAM 6RG 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine FORMUL 6RG C22 H20 N4 RESIDUE 6SA 129 CONECT CR1 4 CR2 OR1 OR5 HR1 CONECT CR2 4 CR1 CR3 OR2 HR2 CONECT CR3 4 CR2 CR4 OR3 HR3 CONECT CR4 4 CR3 CR5 OR4 HR4 CONECT CR5 4 CR4 CR6 OR5 HR5 CONECT CR6 4 CR5 OR6 HR61 HR62 CONECT OR1 2 CR1 CW6 CONECT OR2 2 CR2 H5 CONECT OR3 2 CR3 H4 CONECT OR4 2 CR4 CY1 CONECT OR5 2 CR1 CR5 CONECT OR6 2 CR6 HR6 CONECT CY1 4 OR4 CY2 OY5 HY1 CONECT CY2 4 CY1 CY3 OY2 HY2 CONECT CY3 4 CY2 CY4 OY3 HY3 CONECT CY4 4 CY3 CY5 NY4 H1 CONECT CY5 4 CY4 CY6 OY5 HY5 CONECT CY6 4 CY5 HY61 HY62 HY63 CONECT OY2 2 CY2 H3 CONECT OY3 2 CY3 H2 CONECT NY4 3 CY4 CQ1 HY4 CONECT OY5 2 CY1 CY5 CONECT CQ1 4 NY4 CQ2 CQ6 HQ1 CONECT CQ2 4 CQ1 OQ2 CQ3 HQ2 CONECT OQ2 2 CQ2 H10 CONECT CQ3 4 CQ2 OQ3 CQ4 HQ3 CONECT OQ3 2 CQ3 H11 CONECT CQ4 4 CQ3 OQ4 CQ5 HQ4 CONECT OQ4 2 CQ4 CP1 CONECT CQ5 3 CQ4 CQ6 CQ7 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT CQ7 4 CQ5 OQ7 HQ71 HQ72 CONECT OQ7 2 CQ7 HQ7 CONECT CW1 4 CW2 OW5 OW1 HW1 CONECT CW2 4 CW1 CW3 OW2 HW2 CONECT CW3 4 CW2 CW4 OW3 HW3 CONECT CW4 4 CW3 CW5 OW4 HW4 CONECT CW5 4 CW4 CW6 OW5 HW5 CONECT CW6 4 OR1 CW5 HW61 HW62 CONECT OW2 2 CW2 H7 CONECT OW3 2 CW3 H8 CONECT OW4 2 CW4 H9 CONECT OW5 2 CW1 CW5 CONECT OW1 2 CW1 H6 CONECT CP1 4 OQ4 CP2 OP5 HP1 CONECT CP2 4 CP1 CP3 OU2 HP2 CONECT CP3 4 CP2 CP4 OP3 HP3 CONECT CP4 4 CP3 CP5 OP4 HP4 CONECT CP5 4 CP4 CP6 OP5 HP5 CONECT CP6 4 CP5 OP6 HP61 HP62 CONECT OU2 2 CP2 HU2 CONECT OP3 2 CP3 H15 CONECT OP4 2 CP4 CV1 CONECT OP5 2 CP1 CP5 CONECT OP6 2 CP6 HP6 CONECT CV1 4 OP4 CV2 OV5 HV1 CONECT CV2 4 CV1 CV3 OV2 HV2 CONECT CV3 4 CV2 CV4 OV3 HV3 CONECT CV4 4 CV3 CV5 OV4 HV4 CONECT CV5 4 CV4 CV6 OV5 HV5 CONECT CV6 4 CV5 OV6 HV61 HV62 CONECT OV2 2 CV2 H14 CONECT OV3 2 CV3 H13 CONECT OV4 2 CV4 H12 CONECT OV5 2 CV1 CV5 CONECT OV6 2 CV6 HV6 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT H5 1 OR2 CONECT H4 1 OR3 CONECT HR6 1 OR6 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HY3 1 CY3 CONECT H1 1 CY4 CONECT HY5 1 CY5 CONECT HY61 1 CY6 CONECT HY62 1 CY6 CONECT HY63 1 CY6 CONECT H3 1 OY2 CONECT H2 1 OY3 CONECT HY4 1 NY4 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT H10 1 OQ2 CONECT HQ3 1 CQ3 CONECT H11 1 OQ3 CONECT HQ4 1 CQ4 CONECT HQ6 1 CQ6 CONECT HQ71 1 CQ7 CONECT HQ72 1 CQ7 CONECT HQ7 1 OQ7 CONECT HW1 1 CW1 CONECT HW2 1 CW2 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW61 1 CW6 CONECT HW62 1 CW6 CONECT H7 1 OW2 CONECT H8 1 OW3 CONECT H9 1 OW4 CONECT H6 1 OW1 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HU2 1 OU2 CONECT H15 1 OP3 CONECT HP6 1 OP6 CONECT HV1 1 CV1 CONECT HV2 1 CV2 CONECT HV3 1 CV3 CONECT HV4 1 CV4 CONECT HV5 1 CV5 CONECT HV61 1 CV6 CONECT HV62 1 CV6 CONECT H14 1 OV2 CONECT H13 1 OV3 CONECT H12 1 OV4 CONECT HV6 1 OV6 END HET 6SA 129 HETSYN 6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYR HETSYN 2 6SA ANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY HETSYN 3 6SA -3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO HETSYN 4 6SA -HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6) HETSYN 5 6SA -BETA-D-ARABINO-HEXOPYRANOSE HETNAM 6SA ACARBOSE DERIVED HEXASACCHARIDE FORMUL 6SA C37 H63 N1 O28 RESIDUE 6SC 38 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 6SC 38 HETNAM 6SC 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]p HETNAM 2 6SC yrimidin-7-amine FORMUL 6SC C18 H14 Br1 N5 RESIDUE 6SE 5 CONECT SE1 2 SE2 HSE1 CONECT SE2 2 SE1 SE3 CONECT SE3 2 SE2 HSE3 CONECT HSE1 1 SE1 CONECT HSE3 1 SE3 END HET 6SE 5 HETNAM 6SE triselane FORMUL 6SE H2 Se3 RESIDUE 6SP 15 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C6 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C2 C5 H6 H6A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET 6SP 15 HETNAM 6SP (3S)-pyrrolidin-3-ol FORMUL 6SP C4 H9 N1 O1 RESIDUE 6T6 45 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 N6 C14 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C8 CONECT C5 3 C4 N6 N7 CONECT N6 3 C2 C5 H6 CONECT N7 3 C5 H71N H72N CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C2 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 N3 CONECT H6 1 N6 CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 END HET 6T6 45 HETNAM 6T6 (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dih HETNAM 2 6T6 ydro-1H-imidazol-4-amine FORMUL 6T6 C21 H20 N4 RESIDUE 6T9 48 CONECT C1 4 C2 O3 H11C H12C CONECT C2 4 C1 C6 F26 F27 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H141 H142 CONECT C15 4 C6 H151 H152 H153 CONECT N16 3 C9 C17 H16 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O25 2 C22 C28 CONECT F26 1 C2 CONECT F27 1 C2 CONECT C28 4 O25 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 6T9 48 HETNAM 6T9 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5 HETNAM 2 6T9 -difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-f HETNAM 3 6T9 luoro-phenyl]-amide FORMUL 6T9 C19 H19 F3 N4 O3 RESIDUE 6TG 52 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H91C H92C H93C CONECT C10 4 C6 H101 H102 H103 CONECT C11 4 C4 N12 N15 C18 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C17 CONECT C14 3 C13 N15 N16 CONECT N15 2 C11 C14 CONECT N16 3 C14 H161 H162 CONECT C17 4 C13 H171 H172 H173 CONECT C18 3 C11 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 H27 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 H29 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H27 1 C27 END HET 6TG 52 HETNAM 6TG (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyr HETNAM 2 6TG imidin-5-ylphenyl)-2H-imidazol-4-amine FORMUL 6TG C23 H23 N5 O1 RESIDUE 6TP 50 CONECT C1 4 C3 C4 N4 C6 CONECT N1 2 C10 C13 CONECT O1 1 S2 CONECT S1 2 C9 C14 CONECT C2 3 C16 C17 H2 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C12 CONECT S2 4 O1 O3 N4 C18 CONECT C3 4 C1 H3 H3A H3B CONECT N3 3 C12 C15 HN3 CONECT O3 1 S2 CONECT C4 4 C1 H4 H4A H4B CONECT N4 3 C1 S2 HN4 CONECT C5 3 C18 C19 H5 CONECT C6 4 C1 H6 H6A H6B CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 N2 C8 CONECT C11 3 C9 C12 C13 CONECT C12 3 O2 N3 C11 CONECT C13 3 N1 C11 H13 CONECT C14 3 S1 C7 C16 CONECT C15 4 N3 H15 H15A H15B CONECT C16 3 C2 C14 C19 CONECT C17 3 C2 C18 H17 CONECT C18 3 S2 C5 C17 CONECT C19 3 C5 C16 H19 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET 6TP 50 HETNAM 6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthien HETNAM 2 6TP o[3,2-c]pyridine-7-carboxamide FORMUL 6TP C19 H22 N4 O3 S2 RESIDUE 6UL 122 CONECT CBP 4 CBN HBP1 HBP2 HBP3 CONECT CBN 4 CBP CAX HBN1 HBN2 CONECT CAX 4 CBN CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY CBA HAZ1 HAZ2 CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 4 CBI CBK HBJ1 HBJ2 CONECT CBK 4 CBJ CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CAW HBM1 HBM2 CONECT CAW 4 CBM CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS OAQ HAR1 HAR2 CONECT OAQ 2 CAR CAP CONECT CAP 3 OAQ OBO CAO CONECT OBO 1 CAP CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 6UL 122 HETNAM 6UL TETRACOSYL PALMITATE FORMUL 6UL C40 H80 O2 RESIDUE 6UP 25 CONECT CAI 3 CAN CAK H1 CONECT CAN 3 CAI CAL CAM CONECT CAL 3 CAN N1 CAE CONECT N1 3 CAL H2 H3 CONECT CAE 3 CAL CAD H4 CONECT CAD 3 CAE CAG H5 CONECT CAG 3 CAD CAM H6 CONECT CAM 3 CAN CAG CAH CONECT CAH 3 CAM CAF H7 CONECT CAF 3 CAH CAK H8 CONECT CAK 3 CAI CAF CAJ CONECT CAJ 3 CAK N2 N3 CONECT N2 3 CAJ H9 H10 CONECT N3 2 CAJ H11 CONECT H1 1 CAI CONECT H2 1 N1 CONECT H3 1 N1 CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 N2 CONECT H10 1 N2 CONECT H11 1 N3 END HET 6UP 25 HETNAM 6UP 8-aminonaphthalene-2-carboximidamide FORMUL 6UP C11 H11 N3 RESIDUE 6WO 2 CONECT W 1 O1 CONECT O1 1 W END HET 6WO 2 HETNAM 6WO OXO-TUNGSTEN(VI) FORMUL 6WO O1 W1 4+ RESIDUE 6X1 31 CONECT CAA 3 CAB NAC CAD CONECT CAB 3 CAA CAE CAF CONECT NAC 3 CAA CAG HNAC CONECT CAD 3 CAA CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAB OAJ OAK CONECT CAG 3 NAC NAL OAM CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAE CAH HAI CONECT OAJ 1 CAF CONECT OAK 2 CAF HOAK CONECT NAL 3 CAG CAN HNAL CONECT OAM 1 CAG CONECT CAN 3 NAL CAO CAP CONECT CAO 3 CAN CAQ HAO CONECT CAP 3 CAN CAR HAP CONECT CAQ 3 CAO CAS CLAT CONECT CAR 3 CAP CAS CLAU CONECT CAS 3 CAQ CAR HAS CONECT CLAT 1 CAQ CONECT CLAU 1 CAR CONECT HNAC 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAK 1 OAK CONECT HNAL 1 NAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAS 1 CAS END HET 6X1 31 HETNAM 6X1 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid FORMUL 6X1 C14 H10 Cl2 N2 O3 RESIDUE 6XE 40 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 N3 C9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C10 C27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C2 C8 H9 CONECT C10 3 C1 C7 H10 CONECT C11 3 C12 N14 C18 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C23 CONECT N14 2 C11 N22 CONECT C15 3 C16 C20 F21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C11 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT F21 1 C15 CONECT N22 3 N14 C23 C26 CONECT C23 3 N13 N22 N24 CONECT N24 2 C23 N25 CONECT N25 2 N24 C26 CONECT C26 3 N22 N25 C27 CONECT C27 4 C7 C26 H271 H272 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET 6XE 40 HETNAM 6XE 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri HETNAM 2 6XE azin-3-yl]methyl]quinoline FORMUL 6XE C20 H13 F1 N6 RESIDUE 6XP 43 CONECT C50 4 C20 H501 H502 H503 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C19 3 C20 N18 O21 CONECT C24 4 C9 H241 H242 H243 CONECT C20 4 C50 C19 C1 H20 CONECT N13 3 C12 C14 H13 CONECT N17 3 N18 C15 H17 CONECT N18 3 C19 N17 H18 CONECT O16 1 C14 CONECT O21 1 C19 CONECT O22 2 C4 H22 CONECT CL2 1 C10 CONECT C1 3 C2 C6 C20 CONECT C4 3 C3 C5 O22 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C10 H7 CONECT C11 3 C15 C10 C12 CONECT C9 3 C24 C8 C12 CONECT C15 4 N17 C11 C14 H15 CONECT C10 3 CL2 C7 C11 CONECT C12 3 N13 C11 C9 CONECT C14 3 N13 O16 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H18 1 N18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H13 1 N13 CONECT H17 1 N17 CONECT H22 1 O22 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H15 1 C15 END HET 6XP 43 HETNAM 6XP (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-in HETNAM 2 6XP dol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide FORMUL 6XP C18 H18 Cl1 N3 O3 RESIDUE 6Z0 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H6 CONECT N9 3 C7 C12 H9 CONECT C15 3 C14 C16 F18 CONECT C1 3 C2 C6 C10 CONECT C7 3 C4 N9 O8 CONECT O8 1 C7 CONECT C10 2 C1 N11 CONECT N11 1 C10 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C16 3 C15 C17 C5 CONECT C17 3 C12 C16 H17 CONECT F18 1 C15 CONECT C20 4 C5 H201 H202 H203 CONECT O22 2 C23 C60 CONECT C23 3 O22 N28 N24 CONECT N28 3 C23 C5 H28 CONECT C25 4 C60 F26 F27 C5 CONECT C60 4 O22 C25 H601 H602 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C5 4 C16 C20 N28 C25 CONECT N24 2 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H24 1 N24 CONECT H28 1 N28 END HET 6Z0 42 HETNAM 6Z0 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1, HETNAM 2 6Z0 3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2 HETNAM 3 6Z0 -carboxamide FORMUL 6Z0 C18 H14 F3 N5 O2 RESIDUE 700 50 CONECT C10 4 C11 C17 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 4 C10 C18 N1 H171 CONECT C18 3 C17 O2 N3 CONECT O2 1 C18 CONECT N3 3 C18 C19 C22 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 C21 C22 H201 CONECT C21 3 C20 O3 O4 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT C22 4 N3 C20 H221 H222 CONECT N1 3 C17 C9 HN1 CONECT C9 3 N1 C8 O1 CONECT C8 3 C9 C7 N2 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C6 C4 H5 CONECT N2 3 C8 C1 HN2 CONECT O1 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT HO4 1 O4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN2 1 N2 END HET 700 50 HETSYN 700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMI HETSYN 2 700 NO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE HETNAM 700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE HETNAM 2 700 -3-CARBOXYLIC ACID FORMUL 700 C22 H20 Cl1 N3 O4 RESIDUE 701 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C8 C6 CONECT C8 4 C9 H8C1 H8C2 H8C3 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 3 C9 S1 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H6 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET 701 53 HETNAM 701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2- HETNAM 2 701 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE HETNAM 3 701 -1-SULFONAMIDE FORMUL 701 C18 H24 Cl1 N3 O5 S2 RESIDUE 702 57 CONECT OAA 1 SBF CONECT OAB 1 SBF CONECT OAC 2 SBF HOAC CONECT OAD 2 PBE HOAD CONECT OAE 2 PBE HOAE CONECT OAF 1 PBE CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAM HAH CONECT CAI 3 CAG CAN HAI CONECT CAJ 3 CAK CAQ HAJ CONECT CAK 3 CAJ CAR HAK CONECT CAL 3 CAO CAP HAL CONECT CAM 3 CAH CAZ HAM CONECT CAN 3 CAI CAZ HAN CONECT CAO 3 CAL CAY HAO CONECT CAP 3 CAL CBA HAP CONECT CAQ 3 CAJ CBB HAQ CONECT CAR 3 CAK CBC HAR CONECT CAS 3 CAY CBA HAS CONECT CAT 4 CAU CAV HAT HATA CONECT CAU 4 CAT CAY HAU HAUA CONECT CAV 4 CAT CBD HAV HAVA CONECT CAW 4 CAZ CBB HAW HAWA CONECT OAX 2 CBA CBC CONECT CAY 3 CAO CAS CAU CONECT CAZ 3 CAM CAN CAW CONECT CBA 3 CAP CAS OAX CONECT CBB 3 CAQ CAW CBC CONECT CBC 3 CAR OAX CBB CONECT CBD 4 CAV PBE SBF HBD CONECT PBE 4 OAD OAE OAF CBD CONECT SBF 4 OAA OAB OAC CBD CONECT HOAC 1 OAC xxCONECT HOAD 1 OAD xxCONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBD 1 CBD END HET 702 57 HETNAM 702 (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1- HETNAM 2 702 sulfonic acid FORMUL 702 C23 H25 O7 P1 S1 RESIDUE 703 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT C10 3 C5 S11 C14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 N15 CONECT C14 3 C10 C13 H14 CONECT N15 3 C13 C16 C18 CONECT C16 3 N15 C17 C20 CONECT C17 3 C12 C16 H17 CONECT C18 3 N15 N19 S21 CONECT N19 3 C18 C20 C23 CONECT C20 3 C16 N19 O22 CONECT S21 1 C18 CONECT O22 1 C20 CONECT C23 4 N19 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET 703 51 HETSYN 703 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO- HETSYN 2 703 5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZ HETSYN 3 703 OL-7-ONE HETNAM 703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO HETNAM 2 703 -4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6- HETNAM 3 703 ONE FORMUL 703 C21 H20 N4 O4 S2 RESIDUE 705 70 CONECT F30 1 C29 CONECT C29 3 F30 C26 C28 CONECT C26 3 C29 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 C22 CONECT C22 3 C24 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C33 H23 CONECT C33 3 C23 O34 C31 CONECT O34 2 C33 HO34 CONECT C31 3 C33 O32 C20 CONECT O32 2 C31 HO32 CONECT C20 3 C21 C31 C18 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C16 HN17 CONECT C16 4 N17 C15 H16 H16A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C6 H14 CONECT C6 4 C14 C4 O13 H6 CONECT C4 4 C6 O5 C2 H4 CONECT O5 2 C4 HO5 CONECT C2 4 C4 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT O13 2 C6 C1 CONECT C1 4 C2 O13 N10 H1 CONECT N10 3 C1 C9 C11 CONECT C9 3 N10 N8 H9 CONECT C11 3 N10 N40 C12 CONECT N40 2 C11 C39 CONECT C39 3 N40 N38 H39 CONECT N38 2 C39 C35 CONECT C35 3 N38 C12 N7 CONECT C12 3 C11 C35 N8 CONECT N8 2 C9 C12 CONECT N7 3 C35 C36 HN7 CONECT C36 4 N7 C37 H36 H36A CONECT C37 4 C36 C41 H37 H37A CONECT C41 4 C37 H41 H41A H41B CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO32 1 O32 CONECT HN17 1 N17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H39 1 C39 CONECT HN7 1 N7 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET 705 70 HETNAM 705 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminop HETNAM 2 705 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2 HETNAM 3 705 ,3-dihydroxy-benzamide FORMUL 705 C28 H29 F1 N6 O6 RESIDUE 706 51 CONECT C2 4 C1 H2 H2A H2B CONECT C1 4 C2 C3 C28 C25 CONECT C3 4 C1 H3 H3A H3B CONECT C28 4 C1 N27 H28 H28A CONECT N27 3 C28 C26 HN27 CONECT C26 3 N27 C22 C25 CONECT C22 3 C26 C13 H22 CONECT C25 3 C1 C26 C23 CONECT C23 3 C25 C24 H23 CONECT C24 3 C23 C13 H24 CONECT C13 3 C22 C24 N12 CONECT N12 3 C13 C10 HN12 CONECT C10 3 N12 O11 C8 CONECT O11 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 C8 N6 N14 CONECT N14 3 C7 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN12 1 N12 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 706 51 HETNAM 706 N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin- HETNAM 2 706 4-ylmethyl)amino]pyridine-3-carboxamide FORMUL 706 C22 H23 N5 O1 RESIDUE 708 65 CONECT CL38 1 C37 CONECT C37 3CL38 C25 C39 CONECT C25 3 C37 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C34 C31 CONECT C34 3 C32 O36 O35 CONECT O36 2 C34 HO36 CONECT O35 1 C34 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C39 3 C37 C22 H39 CONECT C22 3 C23 C39 O21 CONECT O21 2 C22 C20 CONECT C20 4 O21 C19 H20 H20A CONECT C19 3 C20 C4 C7 CONECT C4 3 C19 C2 O5 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C1 4 C2 H1 H1A H1B CONECT C7 3 C19 N6 C8 CONECT N6 2 C7 O5 CONECT O5 2 C4 N6 CONECT C8 4 C7 S9 H8 H8A CONECT S9 4 C8 O10 C11 HS9 CONECT O10 2 S9 HO10 CONECT C11 3 S9 C17 C12 CONECT C17 3 C11 CL18 C16 CONECT CL18 1 C17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C11 C14 CL13 CONECT CL13 1 C12 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT HO36 1 O36 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H39 1 C39 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO10 1 O10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HS9 1 S9 END HET 708 65 HETNAM 708 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hyd HETNAM 2 708 roxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxa HETNAM 3 708 zol-4-yl]methoxy}phenyl)ethenyl]benzoic acid FORMUL 708 C29 H26 Cl3 N1 O5 S1 RESIDUE 709 41 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 H121 H122 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O24 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 C21 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 O24 END HET 709 41 HETSYN 709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHY HETSYN 2 709 LBENZAMIDE HETNAM 709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL- HETNAM 2 709 BENZAMIDE FORMUL 709 C19 H17 N3 O2 RESIDUE 70U 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 C8 H71 H72 CONECT C8 3 C5M O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 C9 CONECT C9 4 O9 H91 H92 H93 CONECT C1' 4 N1 C2' O4' H1' CONECT O2' 2 C2' HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O3' 2 C3' HO3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H1' 1 C1' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET 70U 43 HETNAM 70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHA HETNAM 2 70U TE FORMUL 70U C12 H17 N2 O10 P1 S1 RESIDUE 710 57 CONECT C 3 C1 C3 H CONECT C1 3 C C2 C24 CONECT C2 3 C1 C5 H2 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C2 C4 N CONECT N 3 C5 N6 HN CONECT N6 2 N C7 CONECT C7 3 C4 N6 C8 CONECT C8 3 C7 N9 C10 CONECT N9 3 C8 C12 HN9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N9 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 N18 H171 H172 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 N18 C22 H231 H232 CONECT C24 3 C1 C25 N28 CONECT C25 3 C24 N26 C29 CONECT N26 2 C25 N27 CONECT N27 3 N26 N28 H27 CONECT N28 2 C24 N27 CONECT C29 4 C25 O H291 H292 CONECT O 2 C29 HO CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN 1 N CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 N27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HO 1 O END HET 710 57 HETNAM 710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZ HETNAM 2 710 OL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL FORMUL 710 C24 H25 N7 O1 RESIDUE 711 65 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN2A CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 4 C6 N21 H121 H122 CONECT N21 3 C12 C21 C28 CONECT C21 3 N21 C22 N22 CONECT C22 4 C21 H221 H222 H223 CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O CONECT C27 3 C26 C28 H27 CONECT C28 3 N21 C23 C27 CONECT O 2 C26 C31 CONECT C31 4 O C32 C35 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N31 H331 H332 CONECT N31 3 C33 C34 C36 CONECT C34 4 N31 C35 H341 H342 CONECT C35 4 C31 C34 H351 H352 CONECT C36 3 N31 N32 C37 CONECT N32 2 C36 HN32 CONECT C37 4 C36 H371 H372 H373 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN32 1 N32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 711 65 HETSYN 711 ZK-806711 HETNAM 711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BE HETNAM 2 711 NZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 711 C27 H31 N6 O1 1+ RESIDUE 712 70 CONECT C 4 N C1 C3 C4 CONECT N 3 C HN1 HN2 CONECT C1 3 C O O2 CONECT O 2 C1 C33 CONECT O2 1 C1 CONECT C3 4 C H31A H32 H33 CONECT C4 4 C C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C9 H6 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C6 C7 H9 CONECT C10 3 C5 C8 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 N17 CONECT N17 3 C16 S C24 CONECT C18 3 C12 N19 O20 CONECT N19 3 C18 C25 HN19 CONECT O20 1 C18 CONECT S 4 N17 C21 O22 O23 CONECT C21 4 S H211 H212 H213 CONECT O22 1 S CONECT O23 1 S CONECT C24 4 N17 H241 H242 H243 CONECT C25 4 N19 C26 C32 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C30 H27 CONECT C28 3 C29 C30 F CONECT C29 3 C28 C31 H29 CONECT C30 3 C27 C28 H30 CONECT C31 3 C26 C29 H31 CONECT C32 4 C25 H321 H322 H323 CONECT F 1 C28 CONECT C33 4 O C14 H331 H332 CONECT HN1 1 N CONECT HN2 1 N CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 712 70 HETNAM 712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[ME HETNAM 2 712 THYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLA HETNAM 3 712 LANINATE FORMUL 712 C28 H32 F1 N3 O5 S1 RESIDUE 714 53 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O3 O2 C1 CONECT O3 2 P1 HO3 CONECT O2 1 P1 CONECT C1 4 P1 P2 C2 H1 CONECT P2 4 C1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C7 C3 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 O7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 N1 C4 H3 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 CONECT H1 1 C1 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 714 53 HETNAM 714 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium FORMUL 714 C15 H28 N1 O7 P2 1+ RESIDUE 715 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F46 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C29 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C39 CONECT C28 3 N27 C29 N41 CONECT C29 4 N19 C28 H291 H292 CONECT C39 3 N27 N40 C42 CONECT N40 2 C39 N41 CONECT N41 2 C28 N40 CONECT C42 4 C39 F43 F44 F45 CONECT F43 1 C42 CONECT F44 1 C42 CONECT F45 1 C42 CONECT F46 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 END HET 715 43 HETSYN 715 Sitagliptin HETNAM 715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI HETNAM 2 715 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL) HETNAM 3 715 BUTAN-2-AMINE FORMUL 715 C16 H15 F6 N5 O1 RESIDUE 716 61 CONECT CX 3 CY CZ OX CONECT CY 4 CX N2 C3 HY CONECT CZ 3 CX N10 S13 CONECT OX 1 CX CONECT N2 3 CY C16 HN2 CONECT C3 4 CY C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 3 C7 HN81 HN82 CONECT N9 2 C7 HN9 CONECT N10 2 CZ C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 S13 H12 CONECT S13 2 CZ C12 CONECT N14 3 C15 C21 H14 CONECT C15 4 N14 C16 C18 H15 CONECT C16 3 N2 C15 O17 CONECT O17 1 C16 CONECT C18 4 C15 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 N14 C22 O23 CONECT C22 3 C21 O24 C25 CONECT O23 1 C21 CONECT O24 1 C22 CONECT C25 3 C22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL31 CONECT C30 3 C25 C29 H30 CONECT CL31 1 C29 CONECT HY 1 CY CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 716 61 HETNAM 716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUAN HETNAM 2 716 IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMID HETNAM 3 716 E FORMUL 716 C22 H27 Cl1 N6 O4 S1 RESIDUE 717 16 CONECT C1 3 N2 C5 C9 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 S8 CONECT N4 3 C3 C5 C6 CONECT C5 3 C1 N4 H5 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 S8 H7 CONECT S8 2 C3 C7 CONECT C9 4 C1 O10 H9 H9A CONECT O10 2 C9 HO10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO10 1 O10 END HET 717 16 HETNAM 717 imidazo[2,1-b][1,3]thiazol-6-ylmethanol FORMUL 717 C6 H6 N2 O1 S1 RESIDUE 719 68 CONECT N1 3 C2 C3 C8 CONECT C2 4 N1 C6 O9 H2 CONECT C3 3 N1 C4 N15 CONECT C4 3 C3 N5 C19 CONECT N5 2 C4 C8 CONECT C6 4 C2 C10 O25 H6 CONECT C7 3 C11 C12 C14 CONECT C8 3 N1 N5 H8 CONECT O9 2 C2 C13 CONECT C10 4 C6 C13 O30 H10 CONECT C11 3 C7 C17 O31 CONECT C12 3 C7 C16 H12 CONECT C13 4 O9 C10 C23 H13 CONECT C14 3 C7 O24 N26 CONECT N15 2 C3 C21 CONECT C16 3 C12 C18 C22 CONECT C17 3 C11 C18 O32 CONECT C18 3 C16 C17 H18 CONECT C19 3 C4 N20 N38 CONECT N20 2 C19 C21 CONECT C21 3 N15 N20 H21 CONECT C22 3 C16 C28 C29 CONECT C23 3 C13 C27 H23 CONECT O24 1 C14 CONECT O25 2 C6 HO25 CONECT N26 3 C14 C37 HN26 CONECT C27 3 C23 C37 H27 CONECT C28 3 C22 C34 H28 CONECT C29 3 C22 C35 H29 CONECT O30 2 C10 HO30 CONECT O31 2 C11 HO31 CONECT O32 2 C17 HO32 CONECT C33 3 C34 C35 F36 CONECT C34 3 C28 C33 H34 CONECT C35 3 C29 C33 H35 CONECT F36 1 C33 CONECT C37 4 N26 C27 H37 H37A CONECT N38 3 C19 C39 HN38 CONECT C39 4 N38 CA H39 H39A CONECT CA 4 C39 OB HA HAA CONECT OB 2 CA HOB CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HA 1 CA CONECT HAA 1 CA CONECT HOB 1 OB END HET 719 68 HETNAM 719 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyet HETNAM 2 719 hylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluor HETNAM 3 719 ophenyl)-2,3-dihydroxy-benzamide FORMUL 719 C27 H27 F1 N6 O7 RESIDUE 720 38 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CH HAC1 HAC2 CONECT CG 3 N2 N1 HG CONECT CE1 4 CZ HE11 HE12 HE13 CONECT CE2 4 CZ N1 HE21 HE22 CONECT CZ 4 CE1 CE2 HZC1 HZC2 CONECT CH 4 CA CM HHC1 HHC2 CONECT CM 4 CH CA2 HMC1 HMC2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 N2 CONECT CD3 3 CG2 N1 HD3 CONECT N2 2 CG CG2 CONECT C 3 CA2 O OXT CONECT N1 3 CG CE2 CD3 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HHC1 1 CH CONECT HHC2 1 CH CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZC1 1 CZ CONECT HZC2 1 CZ CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HG 1 CG CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HXT 1 OXT END HET 720 38 HETNAM 720 (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTA HETNAM 2 720 NOIC ACID FORMUL 720 C12 H21 N3 O2 RESIDUE 721 41 CONECT O6 1 P2 CONECT P2 4 O6 O5 O4 C1 CONECT O5 2 P2 HO5 CONECT O4 2 P2 HO4 CONECT C1 4 P2 P1 C2 H1 CONECT P1 4 C1 O3 O2 O1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT O1 2 P1 HO1 CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C3 C7 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 N1 C6 H7 CONECT C6 3 C5 C7 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B xxCONECT HO5 1 O5 xxCONECT HO4 1 O4 CONECT H1 1 C1 xxCONECT HO2 1 O2 xxCONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET 721 41 HETNAM 721 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium FORMUL 721 C11 H20 N1 O7 P2 1+ RESIDUE 722 50 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O3 O2 C1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT C1 4 P1 P2 C2 H1 CONECT P2 4 C1 O4 O5 O6 CONECT O4 2 P2 HO4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C7 C3 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 O7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 N1 C4 H3 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT H1 1 C1 xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 722 50 HETNAM 722 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium FORMUL 722 C14 H26 N1 O7 P2 1+ RESIDUE 723 34 CONECT N 3 C6 C7 HN CONECT CL 1 C14 CONECT C1 3 C2 C3 C7 CONECT O1 1 C7 CONECT C2 4 C1 C17 H2 H2A CONECT O2 2 C17 HO2 CONECT C3 3 C1 C4 C5 CONECT O3 1 C17 CONECT C4 3 C3 C8 C12 CONECT C5 3 C3 C6 C13 CONECT C6 3 N C5 C16 CONECT C7 3 N C1 O1 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT C13 3 C5 C14 H13 CONECT C14 3 CL C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C6 C15 H16 CONECT C17 3 C2 O2 O3 CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 723 34 HETNAM 723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)aceti HETNAM 2 723 c acid FORMUL 723 C17 H12 Cl1 N1 O3 RESIDUE 724 35 CONECT N1 3 N2 C3 C12 CONECT N2 3 N1 C14 HN2 CONECT C3 3 N1 C13 O19 CONECT N4 3 C5 C8 HN4 CONECT C5 3 N4 C6 O10 CONECT C6 4 C5 N7 C11 C12 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N4 N7 O9 CONECT O9 1 C8 CONECT O10 1 C5 CONECT C11 4 C6 H11 H11A H11B CONECT C12 4 N1 C6 H12 H12A CONECT C13 3 C3 C14 C18 CONECT C14 3 N2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C13 C17 H18 CONECT O19 1 C3 CONECT O20 2 C17 C21 CONECT C21 4 O20 H21 H21A H21B CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 724 35 HETSYN 724 5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL] HETSYN 2 724 -5-METHYL-2,4-IMIDAZOLIDINEDIONE HETNAM 724 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me HETNAM 2 724 thyl]-5-methylimidazolidine-2,4-dione FORMUL 724 C13 H14 N4 O4 RESIDUE 727 42 CONECT N1 3 N2 C3 C12 CONECT N2 3 N1 C14 HN2 CONECT C3 3 N1 C13 O19 CONECT N4 3 C5 C8 HN4 CONECT C5 3 N4 C6 O10 CONECT C6 4 C5 N7 C11 C12 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N4 N7 O9 CONECT O9 1 C8 CONECT O10 1 C5 CONECT C11 3 C6 C22 C26 CONECT C12 4 N1 C6 H12 H12A CONECT C13 3 C3 C14 C18 CONECT C14 3 N2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C13 C17 H18 CONECT O19 1 C3 CONECT O20 2 C17 C21 CONECT C21 4 O20 H21 H21A H21B CONECT C22 3 C11 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C11 C25 H26 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 727 42 HETNAM 727 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me HETNAM 2 727 thyl]-5-phenylimidazolidine-2,4-dione FORMUL 727 C18 H16 N4 O4 RESIDUE 72X 81 CONECT C1 4 O2 C3 C15 C48 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 CL1 CONECT C8 3 C6 C7 H8 CONECT C15 4 C1 C18 H15 H15A CONECT C18 4 C15 C21 H18 H18A CONECT C21 4 C18 C24 H21 H21A CONECT C24 4 C21 O27 H24 H24A CONECT O27 2 C24 C28 CONECT C28 4 O27 H28 H28A H28B CONECT C32 4 C33 C34 N42 H32 CONECT C33 4 C32 N35 H33 H33A CONECT C34 4 C32 C36 H34 H34A CONECT N35 3 C33 C51 HN35 CONECT C36 4 C34 C37 C40 H36 CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C41 H39 H39A CONECT C40 4 C36 C41 H40 H40A CONECT C41 4 C39 C40 H41 H41A CONECT N42 3 C32 C43 HN42 CONECT C43 3 N42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C49 C50 CONECT C46 4 C47 C50 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C1 C47 C49 H48 CONECT C49 4 N45 C48 H49 H49A CONECT C50 4 N45 C46 H50 H50A CONECT C51 4 N35 H51 H51A H51B CONECT CL1 1 C7 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT HN42 1 N42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 END HET 72X 81 HETNAM 72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypent HETNAM 2 72X yl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}p HETNAM 3 72X iperidine-1-carboxamide FORMUL 72X C28 H46 Cl1 N3 O3 RESIDUE 730 74 CONECT S1 4 O39 O38 N12 C2 CONECT O39 1 S1 CONECT O38 1 S1 CONECT N12 3 S1 C13 HN12 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 N26 O25 CONECT N26 3 C24 C31 C27 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C32 C28 H29 CONECT C32 4 C29 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N37 N36 CONECT N37 2 C35 HN37 CONECT N36 3 C35 H361 H362 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 N26 C28 H271 H272 CONECT O25 1 C24 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C21 C18 CONECT C21 3 C19 N23 N22 CONECT N23 2 C21 HN23 CONECT N22 3 C21 H221 H222 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C11 C4 CONECT C11 3 C5 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C4 H8 CONECT C4 3 C5 C8 C3 CONECT C3 3 C2 C4 H3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN34 1 N34 CONECT HN37 1 N37 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 END HET 730 74 HETNAM 730 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTH HETNAM 2 730 ALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE FORMUL 730 C28 H35 N7 O3 S1 RESIDUE 732 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C9 O12 CONECT CL8 1 C5 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C7 C11 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 4 N15 C17 C18 H16 CONECT C17 4 C16 C22 C26 H17 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H221 CONECT C21 4 N20 H21 H21A H231 CONECT C22 4 C17 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C17 C25 H26 H26A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H221 1 N20 CONECT H231 1 C21 END HET 732 49 HETNAM 732 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino) HETNAM 2 732 -2-oxoethyl]furan-2-carboxamide FORMUL 732 C20 H23 Cl1 N2 O3 RESIDUE 734 39 CONECT CAA 3 CAK CAP HAA CONECT CAB 3 CAC CAL OAX CONECT CAC 3 CAB CAD CAM CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAG CLAY CONECT CAF 3 CAM CAQ OAW CONECT CAG 3 CAE CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI NAV HAJ CONECT CAK 3 CAA CAN HAK CONECT CAL 3 CAB CAG NAV CONECT CAM 4 CAC CAF NAT HAM CONECT CAN 3 CAK NAU HAN CONECT CAO 3 CAP NAT NAU CONECT CAP 3 CAA CAO HAP CONECT CAQ 3 CAF CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR OAW HAS CONECT NAT 3 CAM CAO HNAT CONECT NAU 2 CAN CAO CONECT NAV 2 CAJ CAL CONECT OAW 2 CAF CAS CONECT OAX 2 CAB HOAX CONECT CLAY 1 CAE CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAT 1 NAT CONECT HOAX 1 OAX END HET 734 39 HETNAM 734 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]qui HETNAM 2 734 nolin-8-ol FORMUL 734 C19 H14 Cl1 N3 O2 RESIDUE 735 54 CONECT C1 4 C2 H34 H35 H36 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C24 CONECT S5 2 C4 C6 CONECT C6 3 C2 S5 C7 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H41 CONECT C10 4 N9 C11 H42 H43 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 C13 H47 CONECT C13 3 C12 C14 H46 CONECT C14 3 C13 O15 C22 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 C18 C19 CONECT C17 4 C16 H48 H49 H50 CONECT C18 4 C16 H51 H52 H53 CONECT C19 3 C16 O20 O21 CONECT O20 2 C19 H54 CONECT O21 1 C19 CONECT C22 3 C14 C23 H45 CONECT C23 3 C11 C22 H44 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H40 CONECT C26 3 C25 C27 H39 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H38 CONECT C29 3 C24 C28 H37 CONECT C30 4 C27 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C29 CONECT H38 1 C28 CONECT H39 1 C26 CONECT H40 1 C25 CONECT H41 1 N9 CONECT H42 1 C10 CONECT H43 1 C10 CONECT H44 1 C23 CONECT H45 1 C22 CONECT H46 1 C13 CONECT H47 1 C12 CONECT H48 1 C17 CONECT H49 1 C17 CONECT H50 1 C17 CONECT H51 1 C18 CONECT H52 1 C18 CONECT H53 1 C18 CONECT H54 1 O20 END HET 735 54 HETNAM 735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL HETNAM 2 735 ]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPAN HETNAM 3 735 OIC ACID FORMUL 735 C23 H21 F3 N2 O4 S1 RESIDUE 736 61 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 C10 C24 H9 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 C13 N1 CONECT C13 3 C4 C12 H13 CONECT C18 3 C10 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 CL40 CONECT C21 3 C11 C20 H21 CONECT C24 4 C9 C25 C29 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 S1 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C24 C28 H291 H292 CONECT CL40 1 C20 CONECT S1 4 N27 O1 C15 O2 CONECT N1 3 C12 C2 C7 CONECT C2 4 N1 C8 H21A H22 CONECT C7 4 N1 C14 H71 H72 CONECT C8 4 C2 N3 H81 H82 CONECT C14 4 C7 N3 H141 H142 CONECT N3 3 C8 C14 HN3 CONECT O1 1 S1 CONECT C15 4 S1 H151 H152 H153 CONECT O2 1 S1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 736 61 HETNAM 736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6- HETNAM 2 736 PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE FORMUL 736 C24 H29 Cl1 N4 O2 S1 RESIDUE 737 78 CONECT CX 3 CY CZ OX CONECT CY 4 CX N05 C06 HY CONECT CZ 3 CX N31 S34 CONECT OX 1 CX CONECT N05 3 CY C13 H05 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT C13 3 N05 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H151 H152 CONECT N16 3 C15 C17 C21 CONECT C17 3 N16 N18 C23 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 N22 CONECT C21 3 N16 C20 O30 CONECT N22 3 C20 C35 H22 CONECT C23 3 C17 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C29 CONECT C28 3 C23 C27 H28 CONECT C29 4 C27 H291 H292 H293 CONECT O30 1 C21 CONECT N31 2 CZ C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C32 S34 H33 CONECT S34 2 CZ C33 CONECT C35 4 N22 C36 H351 H352 CONECT C36 3 C35 C37 C45 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 N44 H43 CONECT N44 2 C43 C45 CONECT C45 3 C36 C40 N44 CONECT HY 1 CY CONECT H05 1 N05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 END HET 737 78 HETNAM 737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO- HETNAM 2 737 5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN- HETNAM 3 737 1-YL}-ACETAMIDE FORMUL 737 C32 H33 N9 O3 S1 RESIDUE 738 34 CONECT F19 1 C16 CONECT C16 3 F19 C18 C14 CONECT C18 3 C16 C21 H18 CONECT C21 3 C18 C20 H21 CONECT C20 3 C21 C17 H20 CONECT C17 3 C20 C14 H17 CONECT C14 3 C16 C17 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 HN10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C8 C1 CONECT C8 4 C3 C12 H81 H82 CONECT C12 4 C8 C9 H121 H122 CONECT C9 4 C12 C4 H91 H92 CONECT C4 4 C9 C1 H41 H42 CONECT C1 3 C2 C3 C4 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HN10 1 N10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 END HET 738 34 HETNAM 738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluo HETNAM 2 738 robenzamide FORMUL 738 C16 H13 F1 N2 O1 S1 RESIDUE 739 73 CONECT CBC 4 SCC CAC HBC1 HBC2 CONECT SCC 2 CBC HCC CONECT CC 4 CAC NI HCC1 HCC2 CONECT NC 3 CAC HNC1 HNC2 CONECT CAC 4 CBC CC NC HAC CONECT NI 3 CC CAI HNI CONECT CAI 4 NI CBI CI HAI CONECT CBI 4 CAI CCI CDI HBI CONECT CCI 4 CBI HCI1 HCI2 HCI3 CONECT CDI 4 CBI CEI HDI1 HDI2 CONECT CEI 4 CDI HEI1 HEI2 HEI3 CONECT CI 4 CAI O'F HI1 HI2 CONECT O'F 2 CI CAF CONECT CAF 4 O'F CBF CF HAF CONECT CBF 4 CAF CCF HBF1 HBF2 CONECT CCF 3 CBF CDF CEF CONECT CDF 3 CCF CFF HDF CONECT CEF 3 CCF CGF HEF CONECT CFF 3 CDF CHF HFF CONECT CGF 3 CEF CHF HGF CONECT CHF 3 CFF CGF HHF CONECT CF 3 CAF OF NM CONECT OF 1 CF CONECT NM 3 CF CAM HNM CONECT CAM 4 NM CBM CM HAM CONECT CBM 4 CAM CCM HBM1 HBM2 CONECT CCM 4 CBM SDM HCM1 HCM2 CONECT SDM 4 CCM ODM OEM CEM CONECT ODM 1 SDM CONECT OEM 1 SDM CONECT CEM 4 SDM HEM1 HEM2 HEM3 CONECT CM 3 CAM O OXT CONECT O 2 CM HO CONECT OXT 1 CM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HCC 1 SCC CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HNC1 1 NC CONECT HNC2 1 NC CONECT HAC 1 CAC CONECT HNI 1 NI CONECT HAI 1 CAI CONECT HBI 1 CBI CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCI3 1 CCI CONECT HDI1 1 CDI CONECT HDI2 1 CDI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HEI3 1 CEI CONECT HI1 1 CI CONECT HI2 1 CI CONECT HAF 1 CAF CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HDF 1 CDF CONECT HEF 1 CEF CONECT HFF 1 CFF CONECT HGF 1 CGF CONECT HHF 1 CHF CONECT HNM 1 NM CONECT HAM 1 CAM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT HO 1 O END HET 739 73 HETSYN 739 L-739,750 HETNAM 739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METH HETNAM 2 739 YL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE FORMUL 739 C23 H39 N3 O6 S2 RESIDUE 73B 54 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 N2 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 N1 C11 H7 CONECT N1 3 C4 C5 H8 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H11 CONECT C10 3 C5 C9 H12 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H13 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 N2 CONECT N2 3 C2 C16 C17 CONECT C17 3 N2 C18 O1 CONECT C18 4 C17 H16 H17 H18 CONECT O1 1 C17 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 H22 CONECT C25 3 C22 O2 O3 CONECT O2 1 C25 CONECT O3 2 C25 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 O3 END HET 73B 54 HETNAM 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl- HETNAM 2 73B 1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid FORMUL 73B C25 H23 Cl1 N2 O3 RESIDUE 73Q 28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 N1 C12 CONECT N1 2 C2 N2 CONECT N2 3 N1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 N3 C12 CONECT N3 3 C4 O1 C5 CONECT O1 2 N3 HO1 CONECT C5 3 N3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O2 C12 CONECT O2 1 C11 CONECT C12 3 C2 C4 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET 73Q 28 HETNAM 73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO HETNAM 2 73Q [3,4-B]QUINOLIN-4-ONE FORMUL 73Q C12 H10 Cl1 N3 O2 RESIDUE 73V 69 CONECT C19 4 C18 H191 H192 H193 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 N3 H171 H172 CONECT N3 3 C17 C16 HN3 CONECT C10 3 C15 C11 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C9 4 C10 O7 H91 H92 CONECT O1 2 C3 C2 CONECT C3 4 O1 C4 C2 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT C2 4 O1 C3 C16 H2 CONECT C16 3 N3 C2 O2 CONECT O2 1 C16 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C20 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C20 4 C5 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 H231 H232 H233 CONECT N2 3 C6 C7 C24 CONECT C7 4 N2 C8 C26 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C9 C8 CONECT O6 1 C8 CONECT C26 4 C7 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N2 C25 H241 H242 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H7 1 C7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 END HET 73V 69 HETSYN 73V CA073, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 73V L-ISOLEUCYL-L-PROLINE BENZYL ESTER HETNAM 73V BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 73V }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 73V C25 H35 N3 O6 RESIDUE 740 59 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 N9 O24 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 C18 CONECT N11 2 C10 N12 CONECT N12 3 N11 C13 H12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C10 C13 C17 CONECT N19 3 C16 C22 S1 CONECT C22 4 N19 C9 H221 H222 CONECT O24 1 C8 CONECT C9 4 C22 C12 H91 H92 CONECT S1 4 N19 C12 O2 O3 CONECT C12 4 C9 S1 H121 H122 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C11 4 N1 C23 H111 H112 CONECT N1 3 C1 C11 C19 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C23 H211 H212 CONECT C23 4 C11 C21 H231 H232 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN9 1 N9 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 END HET 740 59 HETNAM 740 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]- HETNAM 2 740 2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE FORMUL 740 C23 H27 N5 O3 S1 RESIDUE 741 67 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 C32 CONECT C10 3 C5 C9 N17 CONECT O11 2 C1 C16 CONECT O12 2 C2 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N34 H15 H15A CONECT C16 4 O11 H16 H16A H16B CONECT N17 3 C10 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 S25 CONECT C22 3 C21 C23 CL24 CONECT C23 3 C18 C22 H23 CONECT CL24 1 C22 CONECT S25 2 C21 C26 CONECT C26 3 S25 N27 N30 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 3 C26 C29 C31 CONECT C31 4 N30 H31 H31A H31B CONECT C32 2 C9 N33 CONECT N33 1 C32 CONECT N34 3 C15 C35 C36 CONECT C35 4 N34 C37 H35 H35A CONECT C36 4 N34 H36 H36A H36B CONECT C37 4 C35 O38 H37 H37A CONECT O38 2 C37 HO38 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO38 1 O38 END HET 741 67 HETNAM 741 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]a HETNAM 2 741 mino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-meth HETNAM 3 741 oxy-quinoline-3-carbonitrile FORMUL 741 C27 H29 Cl1 N6 O3 S1 RESIDUE 742 63 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS PAY HAT1 HAT2 CONECT PAY 4 CAT CAB CAC CAU CONECT CAB 4 PAY HAB1 HAB2 HAB3 CONECT CAC 4 PAY HAC1 HAC2 HAC3 CONECT CAU 4 PAY CAV HAU1 HAU2 CONECT CAV 4 CAU PAX PAW HAV CONECT PAX 4 CAV OAH OAI OAE CONECT OAH 2 PAX HOAH CONECT OAI 2 PAX HOAI CONECT OAE 1 PAX CONECT PAW 4 CAV OAF OAG OAD CONECT OAF 1 PAW CONECT OAG 2 PAW HOAG CONECT OAD 2 PAW HOAD xxCONECT HOAH 1 OAH xxCONECT HOAI 1 OAI CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA xxCONECT HOAG 1 OAG xxCONECT HOAD 1 OAD END HET 742 63 HETNAM 742 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM FORMUL 742 C16 H38 O6 P3 1+ RESIDUE 743 59 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 O14 H13 H13A CONECT O14 2 C13 N15 CONECT N15 2 O14 C16 CONECT C16 3 N15 C17 C26 CONECT C17 4 C16 C18 C22 H17 CONECT C18 3 C17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 C24 C25 CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C17 C21 O22 CONECT O22 1 C22 CONECT C23 2 C19 N23 CONECT N23 1 C23 CONECT C24 4 C20 H24 H24A H24B CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C16 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 743 59 HETNAM 743 (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]buta HETNAM 2 743 nimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile FORMUL 743 C26 H27 F1 N2 O3 RESIDUE 744 46 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C23 C19 CONECT C23 4 C20 H231 H232 H233 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 CL1 C16 CONECT CL1 1 C17 CONECT C16 3 C15 C17 H16 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 744 46 HETNAM 744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR HETNAM 2 744 OLIDINE-3-CARBOXAMIDE FORMUL 744 C18 H23 Cl1 N2 O2 RESIDUE 745 40 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C4 C12 H13 CONECT C17 3 C12 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT C23 4 C1 C24 C7 H23 CONECT C24 4 C23 C25 C7 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C7 4 C23 C24 H71 H72 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H71 1 C7 CONECT H72 1 C7 END HET 745 40 HETNAM 745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDI HETNAM 2 745 NE FORMUL 745 C20 H18 N2 RESIDUE 746 80 CONECT C1 3 C2 C9 C11 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 C5 N19 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C1 C7 H9 CONECT C11 3 C1 N12 C17 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N47 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C60 CONECT C17 3 C11 N16 H17 CONECT N19 3 C4 C21 HN19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C31 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C31 H29 CONECT C31 3 C23 C29 H31 CONECT C33 4 C28 C34 C38 C42 CONECT C34 4 C33 H34 H34A H34B CONECT C38 4 C33 H38 H38A H38B CONECT C42 4 C33 H42 H42A H42B CONECT C46 3 N47 C48 C52 CONECT N47 3 C13 C46 HN47 CONECT C48 3 C46 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 C71 CONECT C51 3 C50 C52 H51 CONECT C52 3 C46 C51 H52 CONECT C60 4 N16 H60 H60A H60B CONECT C71 3 C50 O72 N83 CONECT O72 1 C71 CONECT C81 4 C82 O86 H81 H81A CONECT C82 4 C81 N83 H82 H82A CONECT N83 3 C71 C82 C84 CONECT C84 4 N83 C85 H84 H84A CONECT C85 4 C84 O86 H85 H85A CONECT O86 2 C81 C85 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT HN47 1 N47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H60B 1 C60 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H85A 1 C85 END HET 746 80 HETSYN 746 CGI1746 HETNAM 746 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4 HETNAM 2 746 -ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl HETNAM 3 746 )phenyl]benzamide FORMUL 746 C34 H37 N5 O4 RESIDUE 749 67 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAX HAC HACA HACB CONECT CAD 4 CAX HAD HADA HADB CONECT CAE 4 CAY HAE HAEA HAEB CONECT CAF 4 CAZ HAF HAFA HAFB CONECT OAG 1 PBB CONECT OAH 2 PBC HOAH CONECT OAI 2 PBB HOAI CONECT OAJ 2 PBB HOAJ CONECT OAK 1 PBC CONECT OAL 2 PBC HOAL CONECT CAM 3 CAQ CAW HAM CONECT CAN 3 CAR CAX HAN CONECT CAO 3 CAS CAY HAO CONECT CAP 3 CAT CAZ HAP CONECT CAQ 4 CAM CAU HAQ HAQA CONECT CAR 4 CAN CAV HAR HARA CONECT CAS 4 CAO CBA HAS HASA CONECT CAT 4 CAP CBA HAT HATA CONECT CAU 4 CAQ CAY HAU HAUA CONECT CAV 4 CAR CAZ HAV HAVA CONECT CAW 3 CAA CAB CAM CONECT CAX 3 CAC CAD CAN CONECT CAY 3 CAE CAO CAU CONECT CAZ 3 CAF CAP CAV CONECT CBA 4 CAS CAT PBB PBC CONECT PBB 4 OAG OAI OAJ CBA CONECT PBC 4 OAH OAK OAL CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF xxCONECT HOAH 1 OAH xxCONECT HOAI 1 OAI xxCONECT HOAJ 1 OAJ xxCONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 749 67 HETNAM 749 [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetr HETNAM 2 749 aene-9,9-diyl]bis(phosphonic acid) FORMUL 749 C21 H38 O6 P2 RESIDUE 74A 87 CONECT C1 3 N1 O1 C15 CONECT F1 1 C17 CONECT N1 3 C1 C9 C22 CONECT O1 1 C1 CONECT C2 3 C3 C10 C13 CONECT F2 1 C18 CONECT N2 3 C4 C6 HN2 CONECT O2 1 C3 CONECT C3 3 C2 O2 N4 CONECT N3 3 C5 C23 HN3 CONECT O3 1 C4 CONECT C4 3 N2 O3 C7 CONECT N4 3 C3 C24 C25 CONECT O4 2 C8 HO4 CONECT C5 4 N3 C8 C9 H5 CONECT C6 4 N2 C8 C12 H6 CONECT C7 3 C4 C10 C14 CONECT C8 4 O4 C5 C6 H8 CONECT C9 4 N1 C5 H9 H9A CONECT C10 3 C2 C7 H10 CONECT C11 3 C12 C20 C21 CONECT C12 4 C6 C11 H12 H12A CONECT C13 3 C2 C19 H13 CONECT C14 3 C7 C19 H14 CONECT C15 3 C1 C26 C27 CONECT C16 3 C17 C18 H16 CONECT C17 3 F1 C16 C20 CONECT C18 3 F2 C16 C21 CONECT C19 3 C13 C14 C28 CONECT C20 3 C11 C17 H20 CONECT C21 3 C11 C18 H21 CONECT C22 4 N1 C23 H22 H22A CONECT C23 4 N3 C22 H23 H23A CONECT C24 4 N4 C29 H24 H24A CONECT C25 4 N4 C30 H25 H25A CONECT C26 3 C15 C34 H26 CONECT C27 3 C15 C33 H27 CONECT C28 4 C19 H28 H28A H28B CONECT C29 4 C24 C31 H29 H29A CONECT C30 4 C25 C32 H30 H30A CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C30 H32 H32A H32B CONECT C33 3 C27 C35 H33 CONECT C34 3 C26 C35 H34 CONECT C35 3 C33 C34 H35 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 74A 87 HETNAM 74A N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4- HETNAM 2 74A (phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr HETNAM 3 74A opylbenzene-1,3-dicarboxamide FORMUL 74A C35 H42 F2 N4 O4 RESIDUE 74M 59 CONECT C2 4 O1 C3 C10 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C14 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C14 4 C5 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT N2 3 C6 C7 C18 CONECT C7 4 N2 C8 C20 H7 CONECT C8 3 C7 O6 O7 CONECT O6 1 C8 CONECT C20 4 C7 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 N2 C19 H181 H182 CONECT O7 2 C8 C9 CONECT C9 4 O7 H91 H92 H93 CONECT N3 3 C11 C10 HN3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C10 3 C2 N3 O2 CONECT O2 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 74M 59 HETSYN 74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL HETSYN 2 74M )-L-ISOLEUCYL-L-PROLINE METHYL ESTER HETNAM 74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 74M }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 74M C19 H31 N3 O6 RESIDUE 74T 105 CONECT N1 2 C2 C22 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 S23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT C22 3 N1 S23 N24 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT S23 2 C3 C22 CONECT C24 4 O23 C25 C31 H24 CONECT N24 3 C22 C42 HN24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C42 4 N24 C43 C47 H42 CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 N45 H44 H44A CONECT N45 3 C44 C46 C48 CONECT C46 4 N45 C47 H46 H46A CONECT C47 4 C42 C46 H47 H47A CONECT C48 4 N45 C49 C52 H48 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C48 C51 H52 H52A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 END HET 74T 105 HETSYN 74T TMC310911 HETNAM 74T (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4- HETNAM 2 74T [({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothia HETNAM 3 74T zol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-ph HETNAM 4 74T enylbutan-2-yl}carbamate FORMUL 74T C38 H53 N5 O7 S2 RESIDUE 74W 49 CONECT OAC 1 CAZ CONECT CAZ 3 OAC NAR NBD CONECT NAR 3 CAZ CAY HAR CONECT CAY 3 NAR OAB CAU CONECT OAB 1 CAY CONECT CAU 3 CAY CAA CAM CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAM 3 CAU NBD HAM CONECT NBD 3 CAZ CAM CBC CONECT CBC 4 NBD OAS CAO HBC CONECT OAS 2 CBC CBB CONECT CAO 4 CBC CBA HAO1 HAO2 CONECT CBA 4 CAO OAD CBB HBA CONECT OAD 2 CBA HAD CONECT CBB 4 OAS CBA CAN HBB CONECT CAN 4 CBB NAP HAN1 HAN2 CONECT NAP 3 CAN CAT HAP CONECT CAT 3 NAP SAE NAQ CONECT SAE 1 CAT CONECT NAQ 3 CAT CAV HAQ CONECT CAV 3 NAQ CAL CAJ CONECT CAL 3 CAV CAX HAL CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAW 3 CAK CL CAX CONECT CL 1 CAW CONECT CAX 3 CAL CAW CBE CONECT CBE 4 CAX FAF FAG FAH CONECT FAF 1 CBE CONECT FAG 1 CBE CONECT FAH 1 CBE CONECT HAR 1 NAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAQ 1 NAQ CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET 74W 49 HETSYN 74W (THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE HETNAM 74W 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5 HETNAM 2 74W -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid HETNAM 3 74W anyl-oxolan-2-yl]methyl]thiourea FORMUL 74W C18 H18 Cl1 F3 N4 O4 S1 RESIDUE 74X 49 CONECT OAC 1 CAZ CONECT CAZ 3 OAC NAR NBD CONECT NAR 3 CAZ CAY HAR CONECT CAY 3 NAR OAB CAU CONECT OAB 1 CAY CONECT CAU 3 CAY CAA CAM CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAM 3 CAU NBD HAM CONECT NBD 3 CAZ CAM CBC CONECT CBC 4 NBD OAS CAO HBC CONECT OAS 2 CBC CBB CONECT CAO 4 CBC CBA HAO1 HAO2 CONECT CBA 4 CAO OAD CBB HBA CONECT OAD 2 CBA HAD CONECT CBB 4 OAS CBA CAN HBB CONECT CAN 4 CBB NAP HAN1 HAN2 CONECT NAP 3 CAN CAT HAP CONECT CAT 3 NAP SAE NAQ CONECT SAE 1 CAT CONECT NAQ 3 CAT CAV HAQ CONECT CAV 3 NAQ CAL CAJ CONECT CAL 3 CAV CAX HAL CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAW 3 CAK CLA CAX CONECT CLA 1 CAW CONECT CAX 3 CAL CAW CBE CONECT CBE 4 CAX FAG FAH FAF CONECT FAG 1 CBE CONECT FAH 1 CBE CONECT FAF 1 CBE CONECT HAR 1 NAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAQ 1 NAQ CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET 74X 49 HETSYN 74X (THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE HETNAM 74X 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5 HETNAM 2 74X -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid HETNAM 3 74X anyl-oxolan-2-yl]methyl]thiourea FORMUL 74X C18 H18 Cl1 F3 N4 O4 S1 RESIDUE 750 99 CONECT C1 4 O2 C6 HC11 HC12 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 HC31 HC32 CONECT C4 4 C3 N5 HC41 HC42 CONECT N5 3 C4 C6 C7 CONECT C6 4 C1 N5 HC61 HC62 CONECT C7 4 N5 C8 HC71 HC72 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C13 C17 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C37 C31 H30 CONECT O32 1 C31 CONECT C33 4 N34 C31 H331 H332 CONECT N34 3 C33 C35 C38 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C30 C36 H371 H372 CONECT C38 3 N34 O39 C40 CONECT O39 1 C38 CONECT C40 4 C38 C41 H401 H402 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 C47 CONECT C46 3 C41 C45 H46 CONECT C47 3 C45 C48 N52 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 N52 H51 CONECT N52 2 C47 C51 CONECT C31 3 C30 O32 C33 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 750 99 HETNAM 750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID HETNAM 2 750 ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)A HETNAM 3 750 CETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE FORMUL 750 C40 H47 N5 O7 RESIDUE 751 65 CONECT C28 4 O4 H281 H282 H283 CONECT O4 2 C28 C25 CONECT C25 3 O4 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C22 H27 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C27 C23 C18 CONECT C18 3 C22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 S1 CONECT S1 4 C16 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C4 C1 CONECT C4 4 N1 C3 H41C H42C CONECT C3 4 C4 N2 H31C H32C CONECT C1 4 N1 C2 H11C H12C CONECT C2 4 C1 N2 H21C H22C CONECT N2 3 C3 C2 C5 CONECT C5 3 N2 N3 C8 CONECT N3 2 C5 C6 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 C5 N4 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 H151 H152 H153 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 751 65 HETNAM 751 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL} HETNAM 2 751 -3-(4-METHOXYPHENYL)PYRAZINE FORMUL 751 C28 H28 N4 O4 S1 RESIDUE 754 65 CONECT C1 3 C2 C3 C4 CONECT O1 2 C7 C25 CONECT C2 3 C1 C5 C6 CONECT O2 1 C24 CONECT C3 3 C1 C8 H3 CONECT O3 2 C24 HO3 CONECT C4 4 C1 C9 C13 C14 CONECT C5 3 C2 C7 H5 CONECT C6 4 C2 C10 C15 C16 CONECT C7 3 O1 C5 C8 CONECT C8 3 C3 C7 C11 CONECT C9 4 C4 C10 H9 H9A CONECT C10 4 C6 C9 H10 H10A CONECT C11 3 C8 C17 C18 CONECT C12 4 C25 C26 H12 H12A CONECT C13 4 C4 H13 H13A H13B CONECT C14 4 C4 H14 H14A H14B CONECT C15 4 C6 H15 H15A H15B CONECT C16 4 C6 H16 H16A H16B CONECT C17 3 C11 C19 H17 CONECT C18 4 C11 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C21 C24 H22 CONECT C23 4 C21 H23 H23A H23B CONECT C24 3 O2 O3 C22 CONECT C25 4 O1 C12 H25 H25A CONECT C26 4 C12 H26 H26A H26B CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 754 65 HETNAM 754 (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5, HETNAM 2 754 6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic aci HETNAM 3 754 d FORMUL 754 C26 H36 O3 RESIDUE 757 107 CONECT O11 1 C10 CONECT C10 3 O11 N8 C12 CONECT N8 3 C10 C7 HN8 CONECT C7 4 N8 C6 C9 H7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C9 4 C7 H9 H9A H9B CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N21 C15 CONECT N21 3 C14 C22 S23 CONECT C22 4 N21 H22 H22A H22B CONECT S23 4 N21 O26 C24 O25 CONECT O26 1 S23 CONECT C24 4 S23 H24 H24A H24B CONECT O25 1 S23 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 C18 CONECT C18 3 C16 O19 N29 CONECT O19 1 C18 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C41 H30 CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 C33 CONECT C33 3 O32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 F40 C36 CONECT F40 1 C35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 F39 C38 CONECT F39 1 C37 CONECT C38 3 C33 C37 H38 CONECT C41 4 C30 O42 C43 H41 CONECT O42 2 C41 HO42 CONECT C43 4 C41 C44 H43 H43A CONECT C44 3 C43 O45 N46 CONECT O45 1 C44 CONECT N46 3 C44 C47 HN46 CONECT C47 4 N46 C48 C51 H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 C48 H50 H50A H50B CONECT C51 3 C47 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C54 HN53 CONECT C54 3 N53 C59 C55 CONECT C59 3 C54 C58 H59 CONECT C58 3 C59 C63 C57 CONECT C63 3 C58 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 HO65 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C60 CONECT C57 3 C58 C56 H57 CONECT C60 3 C56 O62 O61 CONECT O62 1 C60 CONECT O61 2 C60 HO61 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN46 1 N46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT HN53 1 N53 CONECT H59 1 C59 CONECT HO65 1 O65 CONECT H55 1 C55 CONECT H57 1 C57 CONECT HO61 1 O61 END HET 757 107 HETNAM 757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy- HETNAM 2 757 4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylet HETNAM 3 757 hyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-m HETNAM 4 757 ethyl-butanoyl]amino]benzene-1,3-dicarboxylic acid FORMUL 757 C42 H45 F2 N5 O12 S1 RESIDUE 75A 67 CONECT C23 3 O7 C24 N1 CONECT O7 1 C23 CONECT C24 4 C23 H24 H25 H26 CONECT N1 3 C23 C9 H1 CONECT C9 4 N1 C10 C8 H12 CONECT C10 3 C9 O4 N2 CONECT O4 1 C10 CONECT C8 4 C9 C5 H10 H11 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H8 CONECT C4 3 C5 C3 H7 CONECT C7 3 C6 C2 H9 CONECT C3 3 C4 C2 H6 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 F1 F2 P1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 O2 O1 O3 CONECT O2 1 P1 CONECT O1 2 P1 H27 CONECT O3 2 P1 H28 CONECT N2 3 C10 C11 H2 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 N3 CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT N3 3 C12 H3 H4 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H1 1 N1 CONECT H12 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H8 1 C6 CONECT H7 1 C4 CONECT H9 1 C7 CONECT H6 1 C3 xxCONECT H27 1 O1 xxCONECT H28 1 O3 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H3 1 N3 CONECT H4 1 N3 END HET 75A 67 HETNAM 75A N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N HETNAM 2 75A ~5~-(3-iodobenzoyl)-L-ornithinamide FORMUL 75A C24 H28 F2 I1 N4 O7 P1 RESIDUE 75V 48 CONECT C9 3 O2 O3 C2 CONECT O2 1 C9 CONECT O3 2 C9 C10 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C4 3 C3 O4 N1 CONECT C3 4 C4 C2 O1 H3 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C14 C13 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C13 4 C12 H131 H132 H133 CONECT C15 4 C14 H151 H152 H153 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C16 H7 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C16 4 C7 H161 H162 H163 CONECT O7 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 75V 48 HETSYN 75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 75V -ISOLEUCYL-L-ALANINE HETNAM 75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 75V SOLEUCYL-L-ALANINE FORMUL 75V C15 H24 N2 O7 RESIDUE 760 42 CONECT C1 4 C2 C11 H12 H11 CONECT C2 4 C1 C3 H22A H21A CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C12 H42 H41 CONECT C5 3 C12 C13 N15 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 H9 CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 C5 C11 CONECT C13 3 C5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT N15 3 C5 C17 H15 CONECT C17 4 N15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22A 1 C2 CONECT H21A 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 760 42 HETSYN 760 9-N-PHENYLMETHYLAMINO-TACRINE HETNAM 760 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE FORMUL 760 C20 H20 N2 RESIDUE 761 28 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C11 3 C3 C12 H111 CONECT C12 3 C11 C13 N20 CONECT C13 3 C12 C14 C17 CONECT C14 3 C4 C13 H141 CONECT C17 3 C13 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT N20 3 C12 C21 H20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H19 1 O19 CONECT H20 1 N20 CONECT H25 1 O25 END HET 761 28 HETNAM 761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID FORMUL 761 C13 H9 N1 O5 RESIDUE 762 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 762 41 HETSYN 762 CRA_10762 HETNAM 762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 762 L}-1,1'-BIPHENYL-2-OLATE FORMUL 762 C20 H15 Cl1 N4 O1 RESIDUE 768 59 CONECT O1 2 C16 HO1 CONECT C16 4 O1 C17 C15 H16 CONECT C17 4 C16 O2 H17 H17A CONECT O2 2 C17 C18 CONECT C18 3 O2 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL1 C22 CONECT CL1 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 CL2 CONECT CL2 1 C23 CONECT C15 4 C16 N3 H15 H15A CONECT N3 3 C15 C14 C13 CONECT C14 3 N3 N4 N2 CONECT N4 2 C14 HN4 CONECT C13 3 N3 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N2 CONECT N2 3 C14 C8 C7 CONECT C7 4 N2 C6 H7 H7A CONECT C6 4 C7 N1 H6 H6A CONECT N1 3 C6 C5 C1 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 N1 C2 H1 H1A CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 END HET 768 59 HETSYN 768 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl) HETSYN 2 768 ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol HETNAM 768 (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piper HETNAM 2 768 idin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan HETNAM 3 768 -2-ol FORMUL 768 C23 H28 Cl2 N4 O2 RESIDUE 76A 62 CONECT O1 2 C5 HO1 CONECT C2 3 C3 C7 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C9 C13 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C8 N15 C18 CONECT N15 2 C14 N16 CONECT N16 3 N15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C21 CONECT C19 3 C17 C20 C22 CONECT C20 3 C19 C21 C25 CONECT C21 4 C18 C20 H211 H212 CONECT C22 3 C19 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 C20 C24 H25 CONECT C26 3 C24 N27 O28 CONECT N27 3 C26 C29 H27 CONECT O28 1 C26 CONECT C29 4 N27 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 O35 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT O35 2 C32 H35 CONECT H35 1 O35 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H27 1 N27 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 END HET 76A 62 HETSYN 76A 3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]P HETSYN 2 76A YRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE HETNAM 76A 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4 HETNAM 2 76A -DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE FORMUL 76A C29 H27 N3 O3 RESIDUE 76V 57 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C9 3 O2 O3 C2 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C14 C13 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C13 4 C12 H131 H132 H133 CONECT C15 4 C14 H151 H152 H153 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C16 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C16 4 C7 C18 C17 H16 CONECT C18 4 C16 C19 H181 H182 CONECT C17 4 C16 H171 H172 H173 CONECT C19 4 C18 H191 H192 H193 CONECT O6 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 76V 57 HETSYN 76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 76V -ISOLEUCYL-L-ISOLEUCINE HETNAM 76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 76V SOLEUCYL-L-ISOLEUCINE FORMUL 76V C18 H30 N2 O7 RESIDUE 770 40 CONECT CL1 1 C8 CONECT C8 3 CL1 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C2 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C6 C5 HN1 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C13 3 C4 C14 C15 CONECT C14 3 C13 C1 N2 CONECT C1 3 C2 C14 H1 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 C18 CONECT N2 3 C14 C16 HN2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C19 H20 CONECT C17 3 C15 C19 H17 CONECT C19 3 C20 C17 N3 CONECT N3 3 C19 C21 HN3 CONECT C21 3 N3 O3 H21 CONECT O3 1 C21 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HN3 1 N3 CONECT H21 1 C21 END HET 770 40 HETNAM 770 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRRO HETNAM 2 770 LO[3,4-C]CARBAZOL-9-YL]FORMAMIDE FORMUL 770 C21 H12 Cl1 N3 O3 RESIDUE 771 58 CONECT C1 3 N1 N2 C2 CONECT N1 2 C1 H1N CONECT N2 3 C1 H2N1 H2N2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C6 CONECT N3 3 C5 C8 HA CONECT C8 4 N3 C9 H8C1 H8C2 CONECT C15 4 C16 O3 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C9 C13 N4 CONECT N4 3 C14 S1 HB CONECT S1 4 N4 C22 O5 O4 CONECT C22 4 S1 H221 H222 H223 CONECT O5 1 S1 CONECT O4 1 S1 CONECT C12 3 C13 O3 C11 CONECT O3 2 C15 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 O2 CONECT O2 2 C11 C23 CONECT C23 4 O2 H231 H232 H233 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H13 1 C13 CONECT HB 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H6 1 C6 CONECT H7 1 C7 END HET 771 58 HETNAM 771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLA HETNAM 2 771 MINO)-BENZAMIDINE FORMUL 771 C23 H26 N4 O4 S1 RESIDUE 772 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C15 CONECT N10 2 C4 C9 CONECT O11 2 C5 P12 CONECT P12 4 O11 O13 O14 O17 CONECT O13 1 P12 CONECT O14 2 P12 H14 CONECT C15 2 C9 N16 CONECT N16 1 C15 CONECT O17 2 P12 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 xxCONECT H14 1 O14 xxCONECT H17 1 O17 END HET 772 24 HETSYN 772 RU79072 HETNAM 772 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE FORMUL 772 C10 H7 N2 O4 P1 RESIDUE 773 114 CONECT O3 2 C9 HO3 CONECT C9 4 O3 C8 C10 H9 CONECT C8 4 C9 O1 O2 H8 CONECT O1 2 C8 C12 CONECT C12 4 O1 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 N1 H10 CONECT N1 3 C10 C14 C15 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H151 H152 H153 CONECT O2 2 C8 C7 CONECT C7 4 O2 C5 C16 H7 CONECT C5 4 C7 C4 C6 H5 CONECT C4 3 C5 O10 C2 CONECT O10 1 C4 CONECT C2 4 C4 C1 C3 H2 CONECT C1 3 C2 O5 O4 CONECT O5 1 C1 CONECT O4 2 C1 C25 CONECT C25 4 O4 C42 C26 H25 CONECT C42 4 C25 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT C26 4 C25 O7 C23 C27 CONECT O7 2 C26 C24 CONECT C24 3 O7 O6 N2 CONECT O6 1 C24 CONECT N2 3 C24 C23 HN2 CONECT C23 4 C26 N2 C22 H23 CONECT C22 4 C23 C21 C41 H22 CONECT C21 3 C22 O9 C19 CONECT O9 1 C21 CONECT C19 4 C21 C20 C18 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C18 4 C19 C16 H181 H182 CONECT C16 4 C7 C18 O8 C17 CONECT O8 2 C16 C28 CONECT C28 4 O8 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 N3 C37 CONECT N3 2 C38 C40 CONECT C40 3 C31 N3 H40 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C17 4 C16 H171 H172 H173 CONECT C41 4 C22 H411 H412 H413 CONECT C27 4 C26 H271 H272 H273 CONECT C3 4 C2 H31 H32A H33 CONECT C6 4 C5 H61 H62 H63 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 773 114 HETSYN 773 ABT-773 HETNAM 773 CETHROMYCIN FORMUL 773 C42 H59 N3 O10 RESIDUE 778 49 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 H21A H22 CONECT C3 4 N1 C7 H31 H32A CONECT C4 4 N1 C8 H41 H42 CONECT C5 4 C2 N9 H51 H52 CONECT C7 3 C3 N11 C12 CONECT C8 3 C4 N9 O13 CONECT N9 3 C5 C8 C14 CONECT N11 3 C7 C16 C17 CONECT C12 3 C7 N18 H12 CONECT O13 1 C8 CONECT C14 3 N9 C20 C21 CONECT C16 4 N11 C25 H161 H162 CONECT C17 3 N11 N18 H17 CONECT N18 2 C12 C17 CONECT C20 3 C14 C26 H20 CONECT C21 3 C14 C27 H21 CONECT C25 3 C16 C28 C29 CONECT C26 3 C20 C30 CL31 CONECT C27 3 C21 C30 H27 CONECT C28 3 C25 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C26 C27 H30 CONECT CL31 1 C26 CONECT C32 3 C28 C34 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C32 C33 C35 CONECT C35 2 C34 N36 CONECT N36 1 C35 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 END HET 778 49 HETSYN 778 L-778,123 HETNAM 778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}- HETNAM 2 778 1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE FORMUL 778 C22 H20 Cl1 N5 O1 RESIDUE 77A 48 CONECT N1 3 C2 C11 HN1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H91 H92 H93 CONECT CL10 1 C4 CONECT C11 3 N1 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 N15 C19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 O20 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H19 CONECT O20 2 C16 C21 CONECT C21 4 O20 C22 C25 H21 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 H241 H242 H243 CONECT C25 4 C21 H251 H252 H253 CONECT C26 4 N23 H261 H262 H263 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 77A 48 HETNAM 77A 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1- HETNAM 2 77A METHYLETHOXY]PYRAZIN-2-YL}UREA FORMUL 77A C17 H22 Cl1 N5 O3 RESIDUE 77B 73 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C14 C10 H15 CONECT C20 3 C19 C21 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 C23 CONECT C17 4 C18 N3 H171 H172 CONECT N3 3 C17 C16 HN3 CONECT C16 3 N3 C2 O2 CONECT C2 4 C16 O1 C3 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT O2 1 C16 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C24 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C24 4 C5 C26 C25 H24 CONECT C26 4 C24 C27 H261 H262 CONECT C25 4 C24 H251 H252 H253 CONECT C27 4 C26 H271 H272 H273 CONECT N2 3 C6 C7 C28 CONECT C7 4 N2 C8 C30 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 C9 CONECT C9 4 C10 O7 H91 H92 CONECT O6 1 C8 CONECT C30 4 C7 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 N2 C29 H281 H282 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 END HET 77B 73 HETSYN 77B CA077, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 77B L-ISOLEUCYL-L-PROLINE BENZYL ESTER HETNAM 77B BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 77B }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 77B C29 H35 N3 O6 RESIDUE 77D 57 CONECT N01 3 C02 C30 HN01 CONECT C02 4 N01 C03 H02 H02A CONECT C03 4 C02 C04 C05 C06 CONECT C04 4 C03 H04 H04A H04B CONECT C05 4 C03 H05 H05A H05B CONECT C06 4 C03 C07 H06 H06A CONECT C07 3 C06 C08 C29 CONECT C08 3 C07 C09 C18 CONECT C09 3 C08 N10 O17 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT O17 1 C09 CONECT C18 3 C08 N19 S28 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C27 CONECT C21 3 C20 F22 C23 CONECT F22 1 C21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 I25 C26 CONECT I25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C20 C26 H27 CONECT S28 2 C18 C29 CONECT C29 3 C07 S28 C30 CONECT C30 3 N01 C29 O31 CONECT O31 1 C30 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H04B 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET 77D 57 HETNAM 77D 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[ HETNAM 2 77D (3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c HETNAM 3 77D ]azepine-3-carboxamide FORMUL 77D C22 H26 F1 I1 N4 O2 S1 RESIDUE 77F 78 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT C11 4 C15 C18 H11 H11A CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C11 C13 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C11 C20 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 C18 H20 H20A CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 77F 78 HETNAM 77F N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfo HETNAM 2 77F nyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenza HETNAM 3 77F mide FORMUL 77F C31 H38 N2 O6 S1 RESIDUE 77Z 60 CONECT O55 1 C51 CONECT C51 3 O55 N54 C50 CONECT N54 3 C51 HN54 HN5A CONECT C50 4 C51 O49 H50 H50A CONECT O49 2 C50 C19 CONECT C19 3 O49 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C14 H20 CONECT C14 3 C20 S15 C13 CONECT S15 4 C14 O21 O22 N16 CONECT O21 1 S15 CONECT O22 1 S15 CONECT N16 3 S15 C11 HN16 CONECT C13 3 C14 C17 N12 CONECT C17 3 C18 C13 H17 CONECT N12 3 C13 C11 HN12 CONECT C11 4 N16 N12 C9 H11 CONECT C9 4 C11 C8 C10 H9 CONECT C8 3 C9 O24 N7 CONECT O24 1 C8 CONECT C10 3 C9 O23 C4 CONECT O23 1 C10 CONECT C4 3 C10 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 N7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N7 3 C8 C3 C33 CONECT C33 4 N7 C34 H33 H33A CONECT C34 4 C33 C37 H34 H34A CONECT C37 4 C34 C44 C40 H37 CONECT C44 4 C37 H44 H44A H44B CONECT C40 4 C37 H40 H40A H40B CONECT HN54 1 N54 CONECT HN5A 1 N54 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT HN12 1 N12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET 77Z 60 HETNAM 77Z 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-te HETNAM 2 77Z trahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4 HETNAM 3 77Z -benzothiadiazin-7-yl}oxy)acetamide FORMUL 77Z C23 H26 N4 O6 S1 RESIDUE 780 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 780 41 HETSYN 780 CRA_7806 HETNAM 780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-B HETNAM 2 780 IPHENYL-2-OLATE FORMUL 780 C20 H16 N4 O1 RESIDUE 783 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' C3X CONECT C3X 4 O3' H31' H32' H33' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31' 1 C3X CONECT H32' 1 C3X CONECT H33' 1 C3X CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 783 46 HETSYN 783 CRA_14783 HETNAM 783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1 HETNAM 2 783 '-BIPHENYL-2-OLATE FORMUL 783 C22 H19 N3 O2 RESIDUE 784 61 CONECT O18 1 C11 CONECT C11 3 O18 N12 C5 CONECT N12 3 C11 C19 C6 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT C5 4 C11 C2 C7 H5 CONECT C2 4 C5 C6 C1 H2 CONECT C6 3 N12 C2 O13 CONECT O13 1 C6 CONECT C7 4 C5 C14 N3 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 C15 N3 H8C1 H8C2 CONECT N3 3 C7 C8 C1 CONECT C1 4 C2 N3 C4 H1 CONECT C4 3 C1 C10 C9 CONECT C10 3 C4 C17 H10 CONECT C17 3 C10 C20 H17 CONECT C20 3 C17 C22 C16 CONECT C22 3 C20 N25 N24 CONECT N25 2 C22 H25 CONECT N24 3 C22 H241 H242 CONECT C16 3 C20 C9 H16 CONECT C9 3 C4 C16 H9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H25 1 N25 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H16 1 C16 CONECT H9 1 C9 END HET 784 61 HETNAM 784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLA HETNAM 2 784 MMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL} HETNAM 3 784 PHENYL) METHYLENE]AMMONIUM FORMUL 784 C22 H32 N5 O2 1+ RESIDUE 785 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' C3X CONECT C3X 4 O3' FV' FW' FX' CONECT FV' 1 C3X CONECT FW' 1 C3X CONECT FX' 1 C3X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 785 35 HETSYN 785 CRA_9785 HETNAM 785 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRI HETNAM 2 785 FLUOROMETHOXY)BENZENOLATE FORMUL 785 C15 H11 F3 N4 O2 RESIDUE 786 68 CONECT C1 4 N2 C5 H1 H1A CONECT N2 3 C1 C3 C6 CONECT C3 4 N2 C4 C23 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 N2 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C9 O11 H8 CONECT C9 4 C8 C10 O14 H9 CONECT C10 3 C9 O12 N13 CONECT O11 2 C8 HO11 CONECT O12 1 C10 CONECT N13 3 C10 C15 HN13 CONECT O14 2 C9 HO14 CONECT C15 4 N13 C16 C34 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C19 N24 C27 CONECT C23 3 C3 N28 C31 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N22 C26 H27 CONECT N28 2 C23 C29 CONECT C29 3 N28 S30 N32 CONECT S30 2 C29 C31 CONECT C31 3 C23 S30 S35 CONECT N32 3 C29 C33 HN32 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 C15 H34 H34A H34B CONECT S35 4 C31 O36 O37 C38 CONECT O36 1 S35 CONECT O37 1 S35 CONECT C38 4 S35 H38 H38A H38B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET 786 68 HETNAM 786 (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(met HETNAM 2 786 hylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N- HETNAM 3 786 {(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide FORMUL 786 C24 H30 N6 O6 S2 RESIDUE 787 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 P8 P9 H7 CONECT P8 4 C7 O14 O15 O16 CONECT P9 4 C7 O11 O12 O13 CONECT O11 2 P9 H11 CONECT O12 2 P9 H12 CONECT O13 1 P9 CONECT O14 2 P8 H14 CONECT O15 1 P8 CONECT O16 2 P8 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 xxCONECT H11 1 O11 xxCONECT H12 1 O12 xxCONECT H14 1 O14 xxCONECT H16 1 O16 END HET 787 25 HETSYN 787 RU78783 HETNAM 787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID FORMUL 787 C7 H10 O6 P2 RESIDUE 789 28 CONECT C1 3 C2 C6 O26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 O25 CONECT C11 3 C10 C12 C13 CONECT C12 3 C4 C11 BR29 CONECT C13 3 C11 C15 C19 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT O24 2 C17 H24 CONECT O25 1 C10 CONECT O26 2 C1 H26 CONECT BR29 1 C12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H26 1 O26 END HET 789 28 HETNAM 789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE FORMUL 789 C15 H9 Br1 O3 RESIDUE 78A 60 CONECT N3 3 C10 C9 HN3 CONECT C10 4 N3 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C2 4 O1 C3 C9 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C17 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C17 4 C5 C19 C18 H17 CONECT C19 4 C17 C20 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C20 4 C19 H201 H202 H203 CONECT N2 3 C6 C7 C21 CONECT C7 4 N2 C8 C23 H7 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C23 4 C7 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 N2 C22 H211 H212 CONECT O7 1 C8 CONECT C9 3 N3 C2 O2 CONECT O2 1 C9 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 END HET 78A 60 HETSYN 78A CA078, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 78A L-ISOLEUCYL-L-PROLINE HETNAM 78A N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBON HETNAM 2 78A YL)-L-ISOLEUCYL-L-PROLINE FORMUL 78A C22 H29 N3 O6 RESIDUE 78C 36 CONECT O1 1 C2 CONECT C2 3 O1 C3 N1 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C11 N1 H4 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C4 C5 CONECT C5 3 N1 O2 O3 CONECT O2 1 C5 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C6 C9 H101 H102 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 78C 36 HETNAM 78C CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE FORMUL 78C C15 H17 N1 O3 RESIDUE 78H 37 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C9 N5 CONECT N3 3 C4 C2 H3 CONECT C9 3 C5 N8 N1 CONECT N5 2 C5 C6 CONECT C2 3 N3 N1 N2 CONECT N8 3 C9 C7 HN8 CONECT N1 2 C9 C2 CONECT C6 3 N5 C7 C10 CONECT N2 3 C2 H21N H22N CONECT C7 4 N8 C6 H71 H72 CONECT C10 4 C6 N11 H101 H102 CONECT N11 3 C10 C15 H11 CONECT C15 3 N11 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 C21 CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H23 CONECT H3 1 N3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 O23 CONECT HN8 1 N8 END HET 78H 37 HETNAM 78H 7,8-DIHYDROPTEROATE FORMUL 78H C14 H14 N6 O3 RESIDUE 78M 56 CONECT O21 2 C20 H21 CONECT C20 4 O21 C18 H201 H202 CONECT C18 4 C20 O19 C17 H18 CONECT O19 2 C18 H19 CONECT C17 4 C18 O2 H171 H172 CONECT O2 2 C17 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C13 C15 H141 H142 CONECT H21 1 O21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 END HET 78M 56 HETSYN 78M 7.8 MONOACYLGLYCEROL HETNAM 78M (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE FORMUL 78M C18 H34 O4 RESIDUE 78N 56 CONECT O22 2 C19 H22 CONECT C19 4 O22 C18 H191 H192 CONECT C18 4 C19 O20 C17 H18 CONECT O20 2 C18 H20 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C8 CONECT C8 3 O16 O15 C7 CONECT O15 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C9 H1 CONECT C9 4 C1 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C13 C15 H141 H142 CONECT H22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 78N 56 HETSYN 78N 7.8 MONOACYLGLYCEROL (2R) HETNAM 78N (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE FORMUL 78N C18 H34 O4 RESIDUE 78P 34 CONECT C4 3 C5 C3 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H6 CONECT C8 3 C13 N7 N9 CONECT C10 3 C5 N11 O12 CONECT C13 4 C8 C17 N14 C18 CONECT C15 4 N14 C16 H151 H152 CONECT C17 4 C13 C16 H171 H172 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N7 CONECT N7 2 C8 C3 CONECT N9 3 C4 C8 H9 CONECT N11 3 C10 H111 H112 CONECT O12 1 C10 CONECT N14 3 C13 C15 H141 CONECT C16 4 C15 C17 H161 H162 CONECT C18 4 C13 H181 H182 H183 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H141 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 78P 34 HETNAM 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrro HETNAM 2 78P lidinium FORMUL 78P C13 H16 N4 O1 RESIDUE 790 27 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 C16 CONECT N5 3 C4 C6 HN5 CONECT C6 4 C1 N5 H61 H62 CONECT C13 3 C3 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C15 O17 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 xxCONECT H19 1 O19 xxCONECT H21 1 O21 END HET 790 27 HETSYN 790 RU79073 HETNAM 790 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE FORMUL 790 C9 H12 N1 O4 P1 RESIDUE 791 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 4 C4 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 3 C12 O18 O19 CONECT O16 2 C13 H16 CONECT O17 1 C13 CONECT O18 2 C14 H18 CONECT O19 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H16 1 O16 CONECT H18 1 O18 END HET 791 21 HETSYN 791 RU78191 HETNAM 791 2-PHENYLMALONIC ACID FORMUL 791 C9 H8 O4 RESIDUE 792 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C48 CONECT C6 3 C1 C5 H6 CONECT S7 4 C8 O19 O20 N27 CONECT C8 3 S7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O14 2 C11 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C18 4 C17 H18 H18A H18B CONECT O19 1 S7 CONECT O20 1 S7 CONECT N21 3 C2 C22 HN21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C3 C22 C24 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 N27 H25 CONECT C26 3 C25 O28 O29 CONECT N27 3 S7 C25 HN27 CONECT O28 2 C26 HO28 CONECT O29 1 C26 CONECT C48 4 C5 H48 H48A H48B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT HN27 1 N27 CONECT HO28 1 O28 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT HN21 1 N21 END HET 792 52 HETNAM 792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-try HETNAM 2 792 ptophan FORMUL 792 C22 H22 N2 O5 S1 RESIDUE 793 37 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N1 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C11 3 C12 C10 O1 CONECT C12 3 C11 C9 O2 CONECT C13 3 C14 C17 N2 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N3 H15 CONECT C16 3 C17 N3 H16 CONECT C17 3 C13 C16 H17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C2 C9 H151 CONECT C9 3 C12 N1 C10 CONECT C10 3 C11 C9 N2 CONECT O1 1 C11 CONECT O2 1 C12 CONECT N2 3 C13 C10 HN2 CONECT N3 2 C15 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H151 1 N1 END HET 793 37 HETNAM 793 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cycl HETNAM 2 793 obut-3-ene-1,2-dione FORMUL 793 C17 H15 N3 O2 RESIDUE 794 38 CONECT O35 2 C30 H35 CONECT C30 3 O35 O36 C19 CONECT O36 1 C30 CONECT C19 3 C30 O34 N18 CONECT O34 1 C19 CONECT N18 3 C19 C20 C11 CONECT C20 3 N18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C31 CONECT C31 3 C25 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT C11 3 N18 C12 C1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C2 H14 CONECT C2 3 C14 C1 C3 CONECT C1 3 C11 C2 C6 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H35 1 O35 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H33 1 O33 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 794 38 HETSYN 794 COMPOUND 5, 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC AC HETSYN 2 794 ID HETNAM 794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID FORMUL 794 C19 H13 N1 O5 RESIDUE 795 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 3 C1 S8 N11 CONECT S8 2 C7 C9 CONECT C9 3 S8 C10 H9 CONECT C10 3 C9 N11 C12 CONECT N11 2 C7 C10 CONECT C12 3 C10 O13 H12 CONECT O13 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 END HET 795 19 HETNAM 795 2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde FORMUL 795 C9 H6 N2 O1 S1 RESIDUE 796 47 CONECT O23 1 C22 CONECT C22 3 O23 C18 N24 CONECT C18 3 C22 S1 C17 CONECT S1 2 C18 C15 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 S1 C16 C3 CONECT C3 3 C15 C2 N4 CONECT C2 3 C3 C1 H2 CONECT N4 2 C3 C5 CONECT C5 3 N4 N9 N6 CONECT N9 3 C5 C10 HN9 CONECT C10 4 N9 H101 H102 H103 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H1 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C27 C28 H25 CONECT C27 4 C25 N43 H271 H272 CONECT N43 3 C27 H431 H432 CONECT C28 4 C25 C30 H281 H282 CONECT C30 3 C28 C37 C33 CONECT C37 3 C30 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 CL4 C34 CONECT CL4 1 C35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C30 C34 CL2 CONECT CL2 1 C33 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 C1 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 END HET 796 47 HETSYN 796 NOVARTIS 273796 HETNAM 796 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETNAM 2 796 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE FORMUL 796 C19 H19 Cl2 N5 O1 S1 RESIDUE 797 32 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O17 CONECT C13 3 C4 C12 H13 CONECT O17 2 C12 H17 CONECT C18 3 C1 C19 N22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 C26 CONECT O21 2 C20 N22 CONECT N22 2 C18 O21 CONECT C23 3 C19 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O30 CONECT C26 3 C20 C25 H26 CONECT O30 2 C25 H30 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 O30 END HET 797 32 HETNAM 797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL FORMUL 797 C17 H11 N1 O3 RESIDUE 798 47 CONECT O8 1 C7 CONECT C7 3 O8 C9 C6 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C15 C13 CONECT C15 3 C12 C16 C19 CONECT C16 3 C15 S17 H16 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O20 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 N23 C26 H22 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C22 C25 H26 H26A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 798 47 HETNAM 798 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-yl HETNAM 2 798 phenyl)methanone FORMUL 798 C22 H21 N1 O2 S1 RESIDUE 79O 30 CONECT CL1 1 C9 CONECT C9 3 CL1 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 N2 N1 CONECT N2 2 C3 C10 CONECT C10 3 N2 C11 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR1 C14 CONECT BR1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O2 CONECT O2 2 C16 C1 CONECT C1 3 C10 O2 C2 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT N1 3 C3 C2 H1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 79O 30 HETNAM 79O 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin- HETNAM 2 79O 4(3H)-one FORMUL 79O C16 H8 Br1 Cl1 N2 O2 RESIDUE 79W 26 CONECT OAH 1 CAG CONECT CAG 3 OAH CAE HAG CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAD CAB CAI CONECT CAI 4 CAC CAJ SAM HAI CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ OAP CAL CONECT OAP 1 CAK CONECT CAL 4 CAK SAM HAL1 HAL2 CONECT SAM 4 CAI CAL OAO OAN CONECT OAO 1 SAM CONECT OAN 1 SAM CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG 1 CAG END HET 79W 26 HETNAM 79W 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZAL HETNAM 2 79W DEHYDE FORMUL 79W C11 H10 O4 S1 RESIDUE 79X 35 CONECT C1 3 C2 C6 H1 CONECT N1 3 C3 C8 C10 CONECT O1 2 C6 HO1 CONECT C2 3 C1 C3 C7 CONECT O2 1 C10 CONECT C3 3 N1 C2 C4 CONECT O3 2 C14 C21 CONECT C4 3 C3 C5 H4 CONECT O4 2 C15 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O1 C5 CONECT C7 3 C2 C8 H7 CONECT C8 3 N1 C7 C12 CONECT C10 3 N1 O2 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C8 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 O4 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C21 4 O3 H21 H21A H21B CONECT C23 4 O4 H23 H23A H23B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 79X 35 HETNAM 79X 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one FORMUL 79X C17 H13 N1 O4 RESIDUE 79Z 54 CONECT C1 4 C2 C3 H11 H21 CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C1 C2 H13 H23 CONECT C4 3 C5 C9 C17 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F28 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C2 C11 C13 CONECT C11 3 C10 C12 N23 CONECT C12 3 C11 C15 H12 CONECT C13 3 C10 C14 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 C12 C14 O16 CONECT O16 2 C15 C17 CONECT C17 3 C4 O16 C18 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 H122 H222 H322 CONECT N23 3 C11 S24 C29 CONECT S24 4 N23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 4 S24 H127 H227 H327 CONECT F28 1 C7 CONECT C29 4 N23 C30 H129 H229 CONECT C30 4 C29 O31 H130 H230 CONECT O31 2 C30 HO31 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H2 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13A 1 C13 CONECT HN21 1 N21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H129 1 C29 CONECT H229 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 CONECT HO31 1 O31 END HET 79Z 54 HETNAM 79Z 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(me HETNAM 2 79Z thylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide FORMUL 79Z C22 H23 F1 N2 O5 S1 RESIDUE 7A8 27 CONECT C5 4 C6 C10 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 N12 H10 CONECT N12 3 C10 C14 C15 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT C15 4 N12 H151 H152 H153 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 7A8 27 HETSYN 7A8 (4R)-7AZA-7,8-DIHYDROLIMONENE HETNAM 7A8 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE FORMUL 7A8 C9 H17 N1 RESIDUE 7AC 34 CONECT C5 3 C6 C21 N4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 2 C7 N9 CONECT C10 3 C7 C11 C18 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C21 3 C5 N2 C18 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C21 C1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C5 C3 CONECT N9 1 C8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C11 CL17 CONECT CL17 1 C16 CONECT C18 3 C10 C21 C19 CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 HN20 HN2A CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 END HET 7AC 34 HETNAM 7AC 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimid HETNAM 2 7AC azole-5-carbonitrile FORMUL 7AC C16 H13 Cl1 N4 RESIDUE 7AD 46 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 C10 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N1 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N1 3 C9 HN11 HN12 CONECT C10 3 C4 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N3 H171 H172 CONECT N3 3 C17 C18 C19 CONECT C18 4 N3 H181 H182 H183 CONECT C19 4 N3 H191 H192 H193 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 7AD 46 HETNAM 7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMI HETNAM 2 7AD DE FORMUL 7AD C19 H22 N4 O1 RESIDUE 7AP 29 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN1 HN3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN2 HN4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C1' CONECT C7 3 C6 N8 H77 CONECT N8 2 C8A C7 CONECT C1' 4 C6 O1' C2' H1'' CONECT O1' 2 C1' HO2 CONECT C2' 4 C1' O2' C3' H2'' CONECT O2' 2 C2' HO1 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT H77 1 C7 CONECT H1'' 1 C1' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O2' CONECT HO2 1 O1' CONECT HN1 1 N2 CONECT HN2 1 N4 CONECT HN3 1 N2 CONECT HN4 1 N4 END HET 7AP 29 HETSYN 7AP 4-AMINOBIOPTERIN HETNAM 7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL FORMUL 7AP C9 H12 N6 O2 RESIDUE 7AW 93 CONECT O38 1 C37 CONECT C37 3 O38 O39 N36 CONECT O39 2 C37 C40 CONECT C40 4 O39 C41 H1 H2 CONECT C41 3 C40 S45 C42 CONECT S45 2 C41 C44 CONECT C44 3 S45 N43 H3 CONECT N43 2 C44 C42 CONECT C42 3 C41 N43 H4 CONECT N36 3 C37 C04 H5 CONECT C04 4 N36 C03 C05 H6 CONECT C03 4 C04 C02 H7 H8 CONECT C02 4 C03 C01 H9 H10 CONECT C01 4 C02 H11 H12 H13 CONECT C05 4 C04 C06 H14 H15 CONECT C06 4 C05 C07 H16 H17 CONECT C07 4 C06 C08 N15 H18 CONECT C08 4 C07 C09 H19 H20 CONECT C09 3 C08 C14 C10 CONECT C14 3 C09 C13 H21 CONECT C13 3 C14 C12 H22 CONECT C12 3 C13 C11 H23 CONECT C11 3 C12 C10 H24 CONECT C10 3 C09 C11 H25 CONECT N15 3 C07 C16 H26 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C33 N19 H27 CONECT C33 4 C18 C35 C34 H28 CONECT C35 4 C33 H29 H30 H31 CONECT C34 4 C33 H32 H33 H34 CONECT N19 3 C18 C20 H35 CONECT C20 3 N19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 C24 CONECT C23 4 N22 H36 H37 H38 CONECT C24 4 N22 C25 H39 H40 CONECT C25 3 C24 N32 C26 CONECT N32 2 C25 C28 CONECT C28 3 N32 C29 S27 CONECT C29 4 C28 C31 C30 H41 CONECT C31 4 C29 H42 H43 H44 CONECT C30 4 C29 H45 H46 H47 CONECT S27 2 C28 C26 CONECT C26 3 C25 S27 H48 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C44 CONECT H4 1 C42 CONECT H5 1 N36 CONECT H6 1 C04 CONECT H7 1 C03 CONECT H8 1 C03 CONECT H9 1 C02 CONECT H10 1 C02 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C05 CONECT H15 1 C05 CONECT H16 1 C06 CONECT H17 1 C06 CONECT H18 1 C07 CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 C14 CONECT H22 1 C13 CONECT H23 1 C12 CONECT H24 1 C11 CONECT H25 1 C10 CONECT H26 1 N15 CONECT H27 1 C18 CONECT H28 1 C33 CONECT H29 1 C35 CONECT H30 1 C35 CONECT H31 1 C35 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H34 1 C34 CONECT H35 1 N19 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C29 CONECT H42 1 C31 CONECT H43 1 C31 CONECT H44 1 C31 CONECT H45 1 C30 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C26 END HET 7AW 93 HETNAM 7AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 7AW arbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmeth HETNAM 3 7AW oxy)carbonyl]amino}octan-2-yl]-L-valinamide FORMUL 7AW C33 H48 N6 O4 S2 RESIDUE 7BB 48 CONECT N 3 CA HN H2 CONECT O8 1 C48 CONECT O9 2 C48 C54 CONECT CA 3 N CB N13 CONECT CB 3 CA SG HB CONECT SG 2 CB HSG CONECT O10 1 C58 CONECT O11 2 C58 HO11 CONECT O12 2 C60 HO12 CONECT N13 3 CA C48 C49 CONECT O13 1 C60 CONECT C48 3 O8 O9 N13 CONECT C49 4 N13 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C59 H51 H51A CONECT C52 4 C53 C57 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 O9 C53 C55 H54 CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C52 C56 C58 H57 CONECT C58 3 O10 O11 C57 CONECT C59 4 C51 C60 H59 H59A CONECT C60 3 O12 O13 C59 CONECT HN 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HSG 1 SG CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 END HET 7BB 48 HETNAM 7BB trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybuty HETNAM 2 7BB l)carbamoyl}oxy)cyclohexanecarboxylic acid FORMUL 7BB C15 H24 N2 O6 S1 RESIDUE 7BD 33 CONECT C1 3 C2 C5 C11 CONECT C2 3 C1 C3 N14 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 C10 CONECT C6 3 C4 C9 H6 CONECT C10 3 C5 C13 H10 CONECT C11 3 C1 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT C16 4 C17 O15 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 O19 O20 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C6 C8 H9 CONECT N14 2 C2 O15 CONECT O15 2 C16 N14 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO19 1 O19 END HET 7BD 33 HETSYN 7BD 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid HETNAM 7BD 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid FORMUL 7BD C16 H13 N1 O3 RESIDUE 7C1 34 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 O10 CONECT C8 3 C5 N9 O11 CONECT N9 3 C7 C8 C12 CONECT N20 3 C18 HN20 HN2A CONECT O10 1 C7 CONECT C21 4 C1 H21 H21A H21B CONECT O11 1 C8 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 N20 C15 N19 CONECT N19 2 C18 HN19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 END HET 7C1 34 HETSYN 7C1 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benz HETSYN 2 7C1 ene-1-carboximidamide HETNAM 7C1 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz HETNAM 2 7C1 enecarboximidamide FORMUL 7C1 C16 H13 N3 O2 RESIDUE 7CA 69 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 3 C7 O2 C9 CONECT O2 2 C8 C12 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C13 CONECT C12 3 O2 C11 C16 CONECT O3 1 C10 CONECT C13 3 C11 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O10 CONECT C16 3 C12 C15 C17 CONECT O4 2 C13 HO4 CONECT O10 2 C15 HO10 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT O5 2 C9 C22 CONECT C22 4 O5 O6 C23 H22 CONECT O6 2 C22 C26 CONECT C23 4 C22 O7 C24 H23 CONECT O7 2 C23 HO7 CONECT C24 4 C23 O8 C25 H24 CONECT O8 2 C24 HO8 CONECT C25 4 C24 O9 C26 H25 CONECT O9 2 C25 HO9 CONECT C26 4 O6 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT HO10 1 O10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT H24 1 C24 CONECT HO8 1 O8 CONECT H25 1 C25 CONECT HO9 1 O9 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 7CA 69 HETSYN 7CA ICARISID II HETNAM 7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-O HETNAM 2 7CA XO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE FORMUL 7CA C27 H32 O10 RESIDUE 7CE 37 CONECT C16 4 O1 H161 H162 H163 CONECT O1 2 C16 C11 CONECT C11 3 O1 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 N3 CONECT N3 3 C10 C2 H3 CONECT C2 3 N3 N C3 CONECT N 2 C2 C1 CONECT C1 3 N C H1 CONECT C3 3 C2 C4 HA CONECT C4 3 C3 N1 C CONECT N1 3 C4 C5 HB CONECT C5 3 N1 C6 C7 CONECT C6 3 C5 C H6 CONECT C 3 C1 C4 C6 CONECT C7 3 C5 C9 O CONECT C9 3 C7 N2 H9 CONECT N2 2 C9 C8 CONECT C8 3 N2 O H8 CONECT O 2 C7 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H3 1 N3 CONECT HA 1 C3 CONECT H1 1 C1 CONECT HB 1 N1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 END HET 7CE 37 HETNAM 7CE N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2- HETNAM 2 7CE c]pyridin-6-amine FORMUL 7CE C17 H14 N4 O2 RESIDUE 7CK 40 CONECT O27 2 C25 HO27 CONECT O26 1 C25 CONECT C25 3 O27 O26 C7 CONECT C7 3 C25 N6 C22 CONECT N6 3 C7 C5 HN6 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C18 C20 CONECT C18 3 C21 N12 C17 CONECT N12 3 C18 C19 HN12 CONECT C19 3 N12 C20 C11 CONECT C20 3 C21 C19 C8 CONECT C8 3 C20 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C19 C10 H11 CONECT O24 2 C5 HO24 CONECT C5 3 N6 O24 C23 CONECT C23 3 C22 C5 C16 CONECT C16 3 C23 C17 C15 CONECT C17 3 C18 C16 N13 CONECT N13 3 C17 C14 HN13 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C4 3 C15 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C14 C2 H1 CONECT HO27 1 O27 CONECT HO24 1 O24 CONECT HN13 1 N13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN12 1 N12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN6 1 N6 END HET 7CK 40 HETSYN 7CK 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]C HETSYN 2 7CK ARBAZOLE-5-CARBOXYLIC ACID HETNAM 7CK 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrro HETNAM 2 7CK lo[3,4-c]carbazole FORMUL 7CK C21 H13 N3 O3 RESIDUE 7CL 17 CONECT CL1 1 C1 CONECT C1 4 CL1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET 7CL 17 HETNAM 7CL 1-chloropentane FORMUL 7CL C5 H11 Cl1 RESIDUE 7CP 43 CONECT C1L 4 C1J C1Y H1L H1LA CONECT C1J 4 C1L N1W H1J H1JA CONECT N1W 3 C1J C1A C1K CONECT C1A 4 N1W H1A H1AA H1AB CONECT C1K 4 N1W C1M H1K H1KA CONECT C1M 4 C1K C1Y H1M H1MA CONECT C1Y 4 C1L C1M N1N C1V CONECT N1N 3 C1Y C1O HN1N CONECT C1O 3 N1N O1D C1R CONECT O1D 1 C1O CONECT C1R 3 C1O N1X C1S CONECT N1X 3 C1R C1B C1U CONECT C1B 4 N1X H1B H1BA H1BB CONECT C1U 3 N1X C1Q C1T CONECT C1Q 3 C1U CL1F C1P CONECT CL1F 1 C1Q CONECT C1P 3 C1Q CL1E C1H CONECT CL1E 1 C1P CONECT C1H 3 C1P C1I H1H CONECT C1I 3 C1H C1T H1I CONECT C1T 3 C1U C1I C1S CONECT C1S 3 C1R C1T C1V CONECT C1V 4 C1Y C1S C1G H1V CONECT C1G 2 C1V N1C CONECT N1C 1 C1G CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HN1N 1 N1N CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1V 1 C1V END HET 7CP 43 HETNAM 7CP (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr HETNAM 2 7CP ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL 7CP C18 H18 Cl2 N4 O1 RESIDUE 7CS 40 CONECT C12 3 C9 C11 C16 CONECT O4 1 C9 CONECT C8 4 N1 H81 H82 H83 CONECT C9 3 C12 O4 O3 CONECT C11 3 C12 N10 H11 CONECT O3 2 C9 C3 CONECT C7 4 C6 C1 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT N1 3 C8 C5 C1 CONECT C5 4 C6 N1 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C1 4 C7 N1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C4 C2 H3 CONECT C13 3 N14 C18 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N10 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N10 3 C11 C15 HN10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN10 1 N10 END HET 7CS 40 HETNAM 7CS (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROL HETNAM 2 7CS O[2,3-B]PYRIDINE-3-CARBOXYLATE FORMUL 7CS C16 H19 N3 O2 RESIDUE 7DA 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET 7DA 37 HETNAM 7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 7DA C11 H15 N4 O6 P1 RESIDUE 7DE 36 CONECT O21 1 N19 CONECT N19 3 O21 O20 C12 CONECT O20 1 N19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 C1 H13 CONECT C11 3 C12 C3 H11 CONECT C3 3 C11 C2 N4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 H1 CONECT N4 3 C3 C5 N10 CONECT C5 3 N4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 N10 C9 CONECT N10 2 N4 C8 CONECT C9 4 C8 H91 H92 H93 CONECT C14 3 C7 O18 O15 CONECT O18 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 7DE 36 HETNAM 7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC HETNAM 2 7DE ACID ETHYL ESTER FORMUL 7DE C14 H15 N3 O4 RESIDUE 7DG 17 CONECT N9 2 C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 4 C8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 7DG 17 HETNAM 7DG 7-DEAZAGUANINE FORMUL 7DG C6 H6 N4 O1 RESIDUE 7DR 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAO CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAP CONECT CAF 2 C5 CAE CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CAX HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAU CAW HAL CONECT CAM 3 CAU CAY HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 4 C4 CAA HAO HAOA CONECT CAP 4 CAE CAU HAP HAPA CONECT OAS 2 CAB CAW CONECT CAU 3 CAL CAM CAP CONECT CAW 3 CAL CAN OAS CONECT CAX 3 CAJ CAK CAY CONECT CAY 3 CAM CAN CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 7DR 49 HETNAM 7DR 6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr HETNAM 2 7DR imidine-2,4-diamine FORMUL 7DR C22 H22 N4 O1 RESIDUE 7E8 53 CONECT O22 2 C19 H22 CONECT C19 4 O22 C18 H191 H192 CONECT O20 2 C18 H20 CONECT C17 4 O16 C18 H171 H172 CONECT O16 2 C17 C8 CONECT C8 3 O16 O15 C7 CONECT O15 1 C8 CONECT C7 4 C8 C6 H7 H8 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C9 H1 CONECT C9 4 C1 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C18 4 C19 O20 C17 H18 CONECT H22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 7E8 53 HETSYN 7E8 7.7 MAG HETNAM 7E8 (2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE FORMUL 7E8 C17 H32 O4 RESIDUE 7E9 53 CONECT O21 2 C20 H21 CONECT C20 4 O21 C15 H201 H202 CONECT O19 1 C80 CONECT C17 4 O2 C15 H171 H172 CONECT O2 2 C17 H2 CONECT O1 2 C80 C15 CONECT C14 4 C13 HE1 HF2 HG3 CONECT C13 4 C14 C12 HD1 HE2 CONECT C12 4 C13 C11 HC1 HD2 CONECT C11 4 C12 C10 HB1 HC2 CONECT C10 4 C11 C9 HA1 HB2 CONECT C80 3 O19 O1 C2 CONECT C9 4 C10 C8 H91 H92 CONECT C15 4 C20 C17 O1 H15 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C80 C3 H21C H22C CONECT H21 1 O21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 C10 CONECT HB2 1 C10 CONECT HB1 1 C11 CONECT HC2 1 C11 CONECT HC1 1 C12 CONECT HD2 1 C12 CONECT HD1 1 C13 CONECT HE2 1 C13 CONECT HE1 1 C14 CONECT HF2 1 C14 CONECT HG3 1 C14 END HET 7E9 53 HETNAM 7E9 1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE FORMUL 7E9 C17 H32 O4 RESIDUE 7EP 48 CONECT C 3 O CA H CONECT N 3 CA CAS HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NAN SAQ HB CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT OAF 2 CAR HOAF CONECT OAG 1 CAS CONECT OAH 1 CAR CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAJ CAU HAL CONECT NAN 3 CB CAY HNAN CONECT OAO 2 CAA CAT CONECT OAP 2 CAB CAU CONECT SAQ 2 CB CAZ CONECT CAR 3 OAF OAH CAY CONECT CAS 3 N OAG CAV CONECT CAT 3 CAK OAO CAV CONECT CAU 3 CAL OAP CAV CONECT CAV 3 CAS CAT CAU CONECT CAY 4 NAN CAR CAZ HAY CONECT CAZ 4 CAC CAD SAQ CAY CONECT H 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HAY 1 CAY END HET 7EP 48 HETSYN 7EP methicillin, bound form HETNAM 7EP (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino HETNAM 2 7EP }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli HETNAM 3 7EP c acid FORMUL 7EP C17 H22 N2 O6 S1 RESIDUE 7F3 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 F7 CONECT C6 3 C1 C5 H6 CONECT F7 1 C5 CONECT C8 3 C4 N9 N34 CONECT N9 2 C8 C10 CONECT C10 4 C3 N9 C11 C24 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F23 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT F23 1 C14 CONECT C24 3 C10 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT N34 3 C8 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 END HET 7F3 48 HETNAM 7F3 (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2- HETNAM 2 7F3 (trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine FORMUL 7F3 C24 H14 F5 N5 RESIDUE 7FA 57 CONECT C1 4 P1 C2 H1 H1A CONECT P1 4 C1 O2 O1 F1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 CM CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT CM 4 O2 HM HMA HMB CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT O1 1 P1 CONECT F1 1 P1 END HET 7FA 57 HETNAM 7FA methyl (S)-(6Z,9Z)-octadeca-6,9,12-trien-1-ylphosphonof HETNAM 2 7FA luoridate FORMUL 7FA C19 H34 F1 O2 P1 RESIDUE 7GP 36 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT C9 4 O9 C10 H91 H92 CONECT O9 2 C8 C9 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 7GP 36 HETNAM 7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 7GP C10 H17 N1 O8 RESIDUE 7GU 38 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET 7GU 38 HETNAM 7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 7GU C11 H15 N4 O7 P1 RESIDUE 7HA 52 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 N4 C14 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C2 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT CL13 1 C10 CONECT C14 4 C3 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 N23 H22 H22A CONECT N23 3 C22 C24 C28 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT C28 3 N23 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 C31 CONECT C31 4 O30 H31 H31A H31B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO27 1 O27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 7HA 52 HETNAM 7HA N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth HETNAM 2 7HA oxy}benzyl)-N-(methoxycarbonyl)glycine FORMUL 7HA C22 H21 Cl1 N2 O6 RESIDUE 7HE 69 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A HAA1 HAA2 HAA3 CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD HO2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D END HET 7HE 69 HETNAM 7HE 7-METHYL-7-DEPROPIONATEHEMIN FORMUL 7HE C32 H30 Fe1 N4 O2 RESIDUE 7HI 76 CONECT N1 3 C5 C7 C12 CONECT C4 4 C27 C25 H4 H4A CONECT C5 3 N1 C27 C1 CONECT C6 4 C13 C12 H6 H6A CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C22 C16 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C16 H21 CONECT C22 3 C15 C29 C18 CONECT C24 3 C21 C18 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C22 C23 CONECT C18 3 C22 C24 H18 CONECT C16 3 C15 C21 H16 CONECT C2 3 C3 C12 C1 CONECT C12 3 N1 C6 C2 CONECT C27 4 C4 C5 H27 H27A CONECT C25 4 C4 C19 H25 H25A CONECT C19 4 C25 C14 H19 H19A CONECT C14 4 C19 C1 H14 H14A CONECT C1 3 C5 C2 C14 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O7 O6 CONECT O7 2 C36 HO7 CONECT O6 1 C36 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO7 1 O7 END HET 7HI 76 HETNAM 7HI (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-t HETNAM 2 7HI etrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyhep HETNAM 3 7HI tanoic acid FORMUL 7HI C31 H38 N2 O5 RESIDUE 7HK 46 CONECT O2 1 C18 CONECT C18 3 O2 N4 C17 CONECT N4 3 C18 C19 H14 CONECT C19 3 N4 C6 C20 CONECT C6 3 C19 C5 N1 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H3 CONECT C20 3 C19 C3 H15 CONECT C3 3 C4 C20 C2 CONECT C2 4 C3 C1 H1 H2 CONECT C1 3 C2 O3 O1 CONECT O3 2 C1 C21 CONECT C21 4 O3 H212 H211 H213 CONECT O1 1 C1 CONECT C17 3 C18 C7 C16 CONECT C7 3 C17 N1 C8 CONECT N1 3 C6 C7 H5 CONECT C16 3 C17 C15 H13 CONECT C15 3 C16 C9 H12 CONECT C9 3 C15 C8 N2 CONECT C8 3 C7 C9 H6 CONECT N2 3 C9 C10 H7 CONECT C10 3 N2 C14 C11 CONECT C14 3 C10 C13 H11 CONECT C13 3 C14 N3 H10 CONECT N3 2 C13 C12 CONECT C12 3 N3 C11 H9 CONECT C11 3 C10 C12 H8 CONECT H14 1 N4 CONECT H4 1 C5 CONECT H3 1 C4 CONECT H15 1 C20 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H213 1 C21 CONECT H5 1 N1 CONECT H13 1 C16 CONECT H12 1 C15 CONECT H6 1 C8 CONECT H7 1 N2 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 CONECT H8 1 C11 END HET 7HK 46 HETNAM 7HK methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-d HETNAM 2 7HK ibenzo[b,e][1,4]diazepin-8-yl]acetate FORMUL 7HK C21 H18 N4 O3 RESIDUE 7HP 14 CONECT C9 3 C4 N8 H9 CONECT C4 3 C9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 N8 HN7 CONECT N8 2 C9 N7 CONECT H9 1 C9 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 END HET 7HP 14 HETNAM 7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE FORMUL 7HP C5 H4 N4 O1 RESIDUE 7HV 27 CONECT CAH 3 CAO CAM H1 CONECT CAO 3 CAH CLE CAN CONECT CLE 1 CAO CONECT CAN 3 CAO CLD CAG CONECT CLD 1 CAN CONECT CAG 3 CAN CAF H2 CONECT CAF 3 CAG CAM H3 CONECT CAM 3 CAH CAF CAK CONECT CAK 4 CAM NAL H4 H5 CONECT NAL 3 CAK CAI H6 CONECT CAI 4 NAL CAJ H8 H9 CONECT CAJ 4 CAI SAP H10 H11 CONECT SAP 4 CAJ OAC OAB OAA CONECT OAC 2 SAP H7 CONECT OAB 1 SAP CONECT OAA 1 SAP CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 NAL CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H7 1 OAC END HET 7HV 27 HETNAM 7HV 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid FORMUL 7HV C9 H11 Cl2 N1 O3 S1 RESIDUE 7I1 57 CONECT O2 1 C14 CONECT C14 3 O2 N1 C2 CONECT N1 3 C14 C15 H1 CONECT C15 4 N1 C16 H151 H152 CONECT C16 3 C15 C25 C17 CONECT C25 3 C16 C24 C20 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C25 C21 C19 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C2 3 C14 O C1 CONECT O 2 C2 C3 CONECT C3 3 O C13 C4 CONECT C13 3 C3 C1 C7 CONECT C1 3 C2 C13 C CONECT C 4 C1 HC1 HC2 HC3 CONECT C7 3 C13 C6 O1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O1 2 C7 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 N H111 H112 CONECT N 3 C11 C10 H CONECT C10 4 N C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT H1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H4 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 N CONECT H101 1 C10 CONECT H102 1 C10 END HET 7I1 57 HETNAM 7I1 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy- HETNAM 2 7I1 1-benzofuran-2-carboxamide FORMUL 7I1 C26 H26 N2 O3 RESIDUE 7I2 22 CONECT N1 2 N2 C8 CONECT N2 3 N1 C3 C13 CONECT C3 3 N2 C9 H31 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT C13 3 N2 N14 N15 CONECT N14 2 C13 H14 CONECT N15 3 C13 H151 H152 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 END HET 7I2 22 HETNAM 7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE FORMUL 7I2 C8 H7 N5 O2 RESIDUE 7IG 45 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C9 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N5 CONECT N5 3 C12 C19 HN5 CONECT C13 3 C14 C18 F1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 F2 CONECT C18 3 C13 C17 H18 CONECT F1 1 C13 CONECT C19 4 N5 C15 H191 H192 CONECT F2 1 C17 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 7IG 45 HETNAM 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDI HETNAM 2 7IG NE-2,4-DIAMINE FORMUL 7IG C19 H19 F2 N5 RESIDUE 7IN 60 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C4 H31A H32 CONECT C4 4 C3 N5 C22 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 N8 C19 H7 CONECT N8 3 C7 S9 HN8 CONECT S9 4 N8 C10 O17 O18 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 S9 CONECT O18 1 S9 CONECT C19 4 C7 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 H341 H342 CONECT HO2 1 O2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 END HET 7IN 60 HETNAM 7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL HETNAM 2 7IN ]BENZYL}SERINAMIDE FORMUL 7IN C21 H27 N5 O6 S1 RESIDUE 7IP 43 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 N22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 N22 CONECT N21 3 C20 H211 H212 CONECT N22 2 C16 C20 CONECT C23 3 C9 C13 H23 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H23 1 C23 END HET 7IP 43 HETNAM 7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE FORMUL 7IP C20 H20 N2 O1 RESIDUE 7JA 52 CONECT C 3 O CA OXT CONECT N 3 CA C13 HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT C01 4 C02 H01 H01A H26 CONECT C02 4 C01 C03 H02 H27 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 C11 H06 CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 4 C07 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C06 C10 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 N C12 O14 CONECT O14 1 C13 CONECT CD1 4 CG1 HD1 HD1A H28 CONECT CG1 4 CB CD1 HG1 H29 CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HOXT 1 OXT CONECT H26 1 C01 CONECT H27 1 C02 CONECT H28 1 CD1 CONECT H29 1 CG1 END HET 7JA 52 HETNAM 7JA N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac HETNAM 2 7JA etyl)-L-isoleucine FORMUL 7JA C18 H29 N1 O4 RESIDUE 7JZ 23 CONECT F2A 1 C2 CONECT C2 4 F2A F2B C1 C3 CONECT F2B 1 C2 CONECT C1 4 C2 O5 O1 H1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 O1 END HET 7JZ 23 HETSYN 7JZ 2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSYL-ENZYME INT HETSYN 2 7JZ ERMEDIATE HETNAM 7JZ 2-deoxy-2,2-difluoro-beta-D-lyxo-hexopyranose FORMUL 7JZ C6 H10 F2 O5 RESIDUE 7KW 39 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C8 C10 CONECT C8 3 C9 N2 H8 CONECT N2 3 C8 N1 HA CONECT N1 2 C7 N2 CONECT C10 3 C9 C14 N9 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N3 H13 CONECT N3 2 C13 C12 CONECT C12 3 N3 N4 N9 CONECT N4 3 C12 C15 H4 CONECT C15 3 N4 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT N9 2 C10 C12 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HA 1 N2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H4 1 N4 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 7KW 39 HETNAM 7KW N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine FORMUL 7KW C19 H15 N5 RESIDUE 7L0 36 CONECT CAV 4 CAU HAV1 HAV2 HAV3 CONECT CAU 3 CAV OAW NAT CONECT OAW 1 CAU CONECT NAT 3 CAU CAN HAT CONECT CAN 3 NAT NAO NAM CONECT NAO 2 CAN CAE CONECT NAM 2 CAN NAD CONECT NAD 3 NAM CAC CAE CONECT CAC 3 NAD CAB HAC CONECT CAE 3 NAO NAD CAF CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAB HAG CONECT CAB 3 CAC CAG CAA CONECT CAA 3 CAB CAL CAH CONECT CAL 3 CAA CAK HAL CONECT CAH 3 CAA NAI HAH CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAL CAJ SAP CONECT SAP 4 CAK CAQ OAS OAR CONECT CAQ 4 SAP HAQ1 HAQ2 HAQ3 CONECT OAS 1 SAP CONECT OAR 1 SAP CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAT 1 NAT END HET 7L0 36 HETNAM 7L0 N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5 HETNAM 2 7L0 -a]pyridin-2-yl]ethanamide FORMUL 7L0 C14 H13 N5 O3 S1 RESIDUE 7L4 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N16 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O17 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N16 CONECT N16 2 C7 C15 CONECT O17 2 C9 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H17 1 O17 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 7L4 28 HETNAM 7L4 2-PHENYLQUINOLIN-4-OL FORMUL 7L4 C15 H11 N1 O1 RESIDUE 7LI 48 CONECT C 4 C1 H HA HB CONECT N 3 C8 C9 C13 CONECT O 2 C1 C3 CONECT S 2 C15 C17 CONECT C1 4 C O C2 H1 CONECT N1 3 C12 HN1 HN1A CONECT O1 1 C16 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 C16 C17 HN2 CONECT O2 1 C17 CONECT C3 3 O C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 3 N C3 C7 CONECT C9 4 N C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N1 C11 C13 H12 CONECT C13 4 N C12 H13 H13A CONECT C14 3 C7 C15 H14 CONECT C15 3 S C14 C16 CONECT C16 3 O1 N2 C15 CONECT C17 3 S N2 O2 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 END HET 7LI 48 HETNAM 7LI (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-ylox HETNAM 2 7LI y)benzylidene}-1,3-thiazolidine-2,4-dione FORMUL 7LI C18 H23 N3 O3 S1 RESIDUE 7MC 67 CONECT C 3 O N8 CA CONECT N 3 CA C36 HN CONECT O 1 C CONECT P 4 N8 O1P O31 O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C P HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O31 2 P C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 HN35 HN3A CONECT C36 3 N C37 O38 CONECT C37 4 C36 H37 H37A H37B CONECT O38 1 C36 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOD1 1 OD1 END HET 7MC 67 HETNAM 7MC 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopro HETNAM 2 7MC poxy)phosphoryl]adenosine FORMUL 7MC C19 H29 N8 O10 P1 RESIDUE 7MD 62 CONECT C 3 O N8 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT P 4 N8 O1P O31 O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C P HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O31 2 P C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 HN35 HN3A CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOD1 1 OD1 END HET 7MD 62 HETNAM 7MD 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosph HETNAM 2 7MD oryl]adenosine FORMUL 7MD C17 H27 N8 O9 P1 RESIDUE 7ME 27 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 4 C6 C4A H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C13 H7 CONECT C8 4 C7 C8A H8 H8A CONECT C13 4 C7 H13 H13A H13B CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 END HET 7ME 27 HETNAM 7ME (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine FORMUL 7ME C9 H14 N4 RESIDUE 7MG 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 C5 CM7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM7 4 N7 HM71 HM72 HM73 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 END HET 7MG 43 HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE FORMUL 7MG C11 H18 N5 O8 P1 RESIDUE 7MN 53 CONECT C 3 O CA OXT CONECT N 3 CA C4A H CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT N1 3 C2 C6 H19 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H20 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 4 CA NE1 HB HBA CONECT CG 4 CD1 CD2 HG H21 CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H22 CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT C4A 3 N C4 H4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT CD1 4 CG NE1 HD1 H23 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CB CD1 CE2 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG xxCONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A xxCONECT HO3P 1 O3P CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HXT 1 OXT CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT H 1 N CONECT H19 1 N1 CONECT H20 1 O3 CONECT H21 1 CG CONECT H22 1 C2A CONECT H23 1 CD1 END HET 7MN 53 HETNAM 7MN (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethy HETNAM 2 7MN lidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 3 7MN din-4(1H)-ylidene}methanaminium FORMUL 7MN C19 H23 N3 O7 P1 1+ RESIDUE 7MP 51 CONECT OAK 1 CAH CONECT CAH 3 OAK NAG NAI CONECT NAG 3 CAH CAT C4 CONECT CAT 4 NAG HAT1 HAT2 HAT3 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAS N1 CONECT NAS 3 C2 HAS1 HAS2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 CAJ CONECT CAJ 3 C5 NAI HAJ CONECT NAI 3 CAH CAJ CAL CONECT CAL 3 NAI CAQ CAM CONECT CAQ 3 CAL CAR CAP CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAO CAM NAU CONECT NAU 3 CAN CAV HNAU CONECT CAV 3 NAU OAW CAX CONECT OAW 1 CAV CONECT CAX 3 CAV CBC CAY CONECT CBC 3 CAX CBB HBC CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBC CBA CBD CONECT CBD 4 CBB FBE FBF FBG CONECT FBE 1 CBD CONECT FBF 1 CBD CONECT FBG 1 CBD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT H6 1 C6 CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HNAU 1 NAU CONECT HBC 1 CBC CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET 7MP 51 HETNAM 7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BEN HETNAM 2 7MP ZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRI HETNAM 3 7MP MIDIN-1-IUM FORMUL 7MP C22 H18 F3 N6 O2 1+ RESIDUE 7MQ 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C3 C11 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C3 3 C2 C3M C4 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 7MQ 112 HETNAM 7MQ MENAQUINONE-7 (ALTERED) FORMUL 7MQ C46 H64 O2 RESIDUE 7MR 42 CONECT CAI 3 CAH CAT HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAR HAG CONECT CAR 3 CAG CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAI CAS OAU CONECT OAU 2 CAT CAV CONECT CAV 3 OAU CAJ CAW CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAL HAX CONECT CAL 3 CAK CAX SAM CONECT SAM 4 CAL OAY OAC CAN CONECT OAY 1 SAM CONECT OAC 1 SAM CONECT CAN 4 SAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP NAZ CAE CONECT CAP 4 CAO FBA FAF FAQ CONECT FBA 1 CAP CONECT FAF 1 CAP CONECT FAQ 1 CAP CONECT NAZ 3 CAO HAZ1 HAZ2 CONECT CAE 3 CAO OAB NAD CONECT OAB 1 CAE CONECT NAD 3 CAE OAA HNAD CONECT OAA 2 NAD HOAA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HNAD 1 NAD CONECT HOAA 1 OAA END HET 7MR 42 HETNAM 7MR (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPH HETNAM 2 7MR ENYL)SULFONYL]METHYL}PROPANAMIDE FORMUL 7MR C16 H15 F3 N2 O5 S1 RESIDUE 7NA 29 CONECT C1A 4 O1J H1A H1AA H1AB CONECT C1B 4 C1L H1B H1BA H1BB CONECT O1C 2 C1K HO1C CONECT O1D 1 C1K CONECT O1E 2 C1N HO1E CONECT C1F 3 C1G C1N H1F CONECT C1G 3 C1F C1P H1G CONECT C1H 3 C1L C1M H1H CONECT C1I 3 C1M C1Q H1I CONECT O1J 2 C1A C1M CONECT C1K 3 O1C O1D C1O CONECT C1L 3 C1B C1H C1P CONECT C1M 3 C1H C1I O1J CONECT C1N 3 O1E C1F C1O CONECT C1O 3 C1K C1N C1Q CONECT C1P 3 C1G C1L C1Q CONECT C1Q 3 C1I C1O C1P CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HO1C 1 O1C CONECT HO1E 1 O1E CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT H1I 1 C1I END HET 7NA 29 HETSYN 7NA 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic ac HETSYN 2 7NA id HETNAM 7NA 2-hydroxy-7-methoxy-5-methyl naphthoic acid FORMUL 7NA C13 H12 O4 RESIDUE 7NH 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 N1 C5 H6 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B C51 CONECT C6B 3 C1B C5B H6B CONECT C51 4 C5B N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 O53 N54 CONECT O53 1 C53 CONECT N54 3 C53 H541 H542 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H541 1 N54 CONECT H542 1 N54 END HET 7NH 45 HETNAM 7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL HETNAM 2 7NH -3-YLMETHYL]-UREA FORMUL 7NH C21 H18 N4 O2 RESIDUE 7NI 17 CONECT N1 3 N2 C8 H11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 H31 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H11 1 N1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 END HET 7NI 17 HETNAM 7NI 7-NITROINDAZOLE FORMUL 7NI C7 H5 N3 O2 RESIDUE 7NV 59 CONECT C15 3 C16 C3 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C23 3 C24 C22 H23 CONECT C6 4 C7 C5 H61C H62C CONECT C24 3 C23 C25 H24 CONECT C7 4 C6 H71C H72C H73C CONECT C9 4 N26 H91C H92C H93C CONECT C13 4 C18 C2 N25 H13 CONECT C30 3 C22 C29 C31 CONECT C5 4 C6 C4 H51C H52C CONECT C18 3 C17 C13 C19 CONECT C22 3 C23 C30 C21 CONECT C25 3 C24 C29 O26 CONECT C29 3 C30 C25 O28 CONECT C2 3 C13 N3 O1 CONECT C31 3 C30 O33 O32 CONECT C27 4 O26 O28 H271 H272 CONECT C12 3 O11 N25 N26 CONECT C4 4 C5 N3 H41C H42C CONECT C19 3 C18 C3 H19 CONECT C21 4 C22 N26 H211 H212 CONECT N3 3 C2 C4 HA CONECT O33 1 C31 CONECT O1 1 C2 CONECT O32 2 C31 H32 CONECT O26 2 C25 C27 CONECT O28 2 C29 C27 CONECT O11 1 C12 CONECT C3 3 C15 C19 H3 CONECT N25 3 C13 C12 H25 CONECT N26 3 C9 C12 C21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H13 1 C13 CONECT H25 1 N25 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HA 1 N3 CONECT H32 1 O32 CONECT H271 1 C27 CONECT H272 1 C27 END HET 7NV 59 HETNAM 7NV 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl HETNAM 2 7NV ]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carb HETNAM 3 7NV oxylic acid FORMUL 7NV C23 H27 N3 O6 RESIDUE 7PA 21 CONECT O1 1 P2 CONECT O2 2 P2 HO2 CONECT C1 4 C2 P1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT P1 4 C1 O3 O4 O6 CONECT C3 4 C2 P2 H31 H32 CONECT P2 4 O1 O2 C3 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P2 HO5 CONECT O6 2 P1 HO6 xxCONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 END HET 7PA 21 HETNAM 7PA PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID) FORMUL 7PA C3 H10 O6 P2 RESIDUE 7PC 38 CONECT CL2 1 C15 CONECT C15 3 CL2 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C14 3 C15 C19 O13 CONECT C19 3 C14 C22 H19 CONECT C22 3 C19 C17 H22 CONECT C17 3 C16 C22 C29 CONECT C29 4 C17 N30 H291 H292 CONECT N30 3 C29 H301 H302 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C2 O22 C6 CONECT O22 2 C1 HO22 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C7 3 C5 N23 C27 CONECT N23 2 C7 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C7 C26 H27 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT HO22 1 O22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 7PC 38 HETNAM 7PC 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENO HETNAM 2 7PC L FORMUL 7PC C18 H15 Cl1 N2 O2 RESIDUE 7PE 51 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 7PE 51 HETSYN 7PE POLYETHYLENE GLYCOL FRAGMENT HETNAM 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHO HETNAM 2 7PE XY)ETHANOL FORMUL 7PE C14 H30 O7 RESIDUE 7PG 62 CONECT OXT 2 C1 HOXT CONECT C1 4 OXT C2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H51 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 O8 H161 H162 CONECT O8 2 C16 C17 CONECT C17 4 O8 H171 H172 H173 CONECT HOXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 7PG 62 HETNAM 7PG 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL FORMUL 7PG C17 H36 O9 RESIDUE 7PH 95 CONECT P 4 O12 O13 O14 O11 CONECT O12 2 P HO12 CONECT O13 2 P HO13 CONECT O14 1 P CONECT O11 2 P C1 CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B H3C H3CA H3CB CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H2BA CONECT C2C 4 C2B C2D H2C H2CA CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3CB 1 C3C CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E END HET 7PH 95 HETSYN 7PH PHOSPHATIDIC ACID HETNAM 7PH (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl te HETNAM 2 7PH tradecanoate FORMUL 7PH C29 H57 O8 P1 RESIDUE 7PP 53 CONECT CL 1 C1 CONECT C1 3 CL N5 C2 CONECT N5 2 C1 C21 CONECT C21 3 N5 N4 N3 CONECT N4 3 C21 HN4 HN4A CONECT N3 2 C21 C20 CONECT C20 3 N3 C2 N1 CONECT C2 3 C1 C20 C3 CONECT N1 3 C20 C11 C10 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 C11 C18 N2 CONECT C18 3 C12 C19 C16 CONECT C19 4 C18 H19 H19A H19B CONECT C16 3 C18 O2 C14 CONECT O2 2 C16 C17 CONECT C17 4 O2 H17 H17A H17B CONECT C14 3 C16 C15 C13 CONECT C15 4 C14 H15 H15A H15B CONECT C13 3 C14 N2 H13 CONECT N2 2 C12 C13 CONECT C10 3 N1 C3 H10 CONECT C3 3 C2 C10 C4 CONECT C4 2 C3 C5 CONECT C5 2 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C9 C8 O1 CONECT C9 4 C7 H9 H9A H9B CONECT C8 4 C7 H8 H8A H8B CONECT O1 2 C7 HO1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO1 1 O1 END HET 7PP 53 HETSYN 7PP EC44 HETNAM 7PP 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2 HETNAM 2 7PP -yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpe HETNAM 3 7PP nt-4-yn-2-ol FORMUL 7PP C21 H24 Cl1 N5 O2 RESIDUE 7PQ 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C19 C23 CONECT C8 3 C3 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H5 CONECT C11 4 N10 C12 H6 H7 CONECT C12 4 C11 N13 H8 H9 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H11 H12 CONECT C15 4 C14 O16 H13 H14 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H15 H16 CONECT C18 4 N13 C17 H17 H18 CONECT C19 3 C7 C20 C24 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C7 C22 C28 CONECT C24 3 C19 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C25 C27 H23 CONECT C27 3 C20 C26 H24 CONECT C28 4 C23 N29 H25 H26 CONECT N29 3 C28 H27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 N29 CONECT H28 1 N29 END HET 7PQ 56 HETNAM 7PQ 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl HETNAM 2 7PQ )ethyl]benzamide FORMUL 7PQ C24 H27 N3 O2 RESIDUE 7PY 47 CONECT CAX 4 OAW HAX1 HAX2 HAX3 CONECT OAW 2 CAX CAS CONECT CAS 3 OAW CAR CAT CONECT CAR 3 CAS CAF HAR CONECT CAT 3 CAS OAY CAU CONECT OAY 2 CAT CAZ CONECT CAZ 4 OAY HAZ1 HAZ2 HAZ3 CONECT CAU 3 CAT OBA CAV CONECT OBA 2 CAU CBB CONECT CBB 4 OBA HBB1 HBB2 HBB3 CONECT CAV 3 CAU CAF HAV CONECT CAF 3 CAR CAV NAE CONECT NAE 3 CAF CAD HAE CONECT CAD 3 NAE NAG NAC CONECT NAG 2 CAD CAH CONECT CAH 3 NAG CAA NAI CONECT NAC 2 CAD CAB CONECT CAB 3 NAC CAA HAB CONECT CAA 3 CAH CAB CAL CONECT CAL 3 CAA CAK HAL CONECT CAK 3 CAL NAI HAK CONECT NAI 3 CAH CAK CAJ CONECT CAJ 3 NAI CAM NAQ CONECT CAM 3 CAJ CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO NAQ HAP CONECT NAQ 2 CAJ CAP CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAR 1 CAR CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAV 1 CAV CONECT HAE 1 NAE CONECT HAB 1 CAB CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP END HET 7PY 47 HETNAM 7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2, HETNAM 2 7PY 3-D]PYRIMIDIN-2-AMINE FORMUL 7PY C20 H19 N5 O3 RESIDUE 7RA 37 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N10 CONECT N3 2 C4 C2 CONECT N9 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 3 C5 C8 C1' CONECT N10 3 C2 H101 H102 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N7 O4' C2' H1' CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 N10 CONECT H102 1 N10 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET 7RA 37 HETNAM 7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE FORMUL 7RA C10 H14 N5 O7 P1 RESIDUE 7RD 39 CONECT N2 1 N1 CONECT N1 2 N2 N CONECT N 2 N1 C12 CONECT C12 4 N C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 3 C9 C7 C13 CONECT C7 3 C8 O S CONECT O 1 C7 CONECT S 2 C7 C5 CONECT C13 3 C8 O1 C5 CONECT O1 2 C13 H1 CONECT C5 4 S C13 C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31C H32C H33C CONECT C1 3 C2 C HA CONECT C 3 C1 HC1 HC2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 O1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT HA 1 C1 CONECT HC1 1 C CONECT HC2 1 C END HET 7RD 39 HETNAM 7RD (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBU HETNAM 2 7RD TA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE FORMUL 7RD C14 H19 N3 O2 S1 RESIDUE 7RG 54 CONECT N1 3 N2 C10 C23 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N1 C4 N9 CONECT C11 4 C8 C12 C15 H11 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C11 C14 C29 H15 CONECT C16 4 N13 C17 H16 H16A CONECT C17 3 C16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT C23 4 N1 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT C29 4 C15 H29 H29A H29B CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 7RG 54 HETNAM 7RG 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin- HETNAM 2 7RG 3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyraz HETNAM 3 7RG olo[3,4-d]pyrimidin-4-one FORMUL 7RG C20 H25 N7 O2 RESIDUE 7RO 62 CONECT O2 1 C20 CONECT C20 3 O2 O1 N5 CONECT O1 2 C20 C21 CONECT C21 4 O1 C24 C23 C22 CONECT C24 4 C21 H241 H242 H243 CONECT C23 4 C21 H231 H232 H233 CONECT C22 4 C21 H221 H222 H223 CONECT N5 3 C20 C4 C19 CONECT C4 3 N5 C3 C5 CONECT C3 3 C4 C1 C2 CONECT C1 3 C3 N1 H1 CONECT N1 2 C1 N CONECT C2 3 C3 N H2 CONECT N 3 N1 C2 C CONECT C 4 N HC1 HC2 HC3 CONECT C19 3 N5 C6 C18 CONECT C6 3 C19 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C18 3 C19 C8 H18 CONECT C8 3 C18 N2 N3 CONECT N2 2 C8 C7 CONECT C7 3 C6 N2 H7 CONECT N3 3 C8 C9 H3 CONECT C9 3 N3 C17 C10 CONECT C17 3 C9 C16 H17 CONECT C16 3 C17 C12 H16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 CL CONECT CL 1 C10 CONECT C13 3 C12 O N4 CONECT O 1 C13 CONECT N4 3 C13 C15 C14 CONECT C15 4 N4 H151 H152 H153 CONECT C14 4 N4 H141 H142 H143 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H18 1 C18 CONECT H7 1 C7 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 7RO 62 HETNAM 7RO tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)ami HETNAM 2 7RO no)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyrid HETNAM 3 7RO ine-1-carboxylate FORMUL 7RO C25 H27 Cl1 N6 O3 RESIDUE 7RP 35 CONECT C8 3 N9 N7 H8 CONECT N9 2 C8 C4 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 3 C8 C5 C1' CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N7 O4' C2' H1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 C6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET 7RP 35 HETNAM 7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE FORMUL 7RP C10 H13 N4 O7 P1 RESIDUE 7SP 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 N24 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 N11 HN10 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O23 CONECT C17 3 C16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C16 HO23 CONECT N24 3 C7 HN24 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 7SP 41 HETNAM 7SP (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylid HETNAM 2 7SP ene]-2-phenylethanehydrazide FORMUL 7SP C19 H17 N3 O2 RESIDUE 7T9 42 CONECT C12 3 C11 C13 H12 CONECT C18 3 C19 C17 H18 CONECT C11 3 C12 C10 H11 CONECT C19 3 C18 C20 H19 CONECT C14 3 C13 C15 H14 CONECT C23 3 C17 N22 H23 CONECT C13 3 C12 C14 C17 CONECT C17 3 C18 C23 C13 CONECT C10 3 C11 C15 C9 CONECT C15 3 C14 C10 C16 CONECT C20 3 C19 N22 F21 CONECT C9 4 C10 C8 H91C H92C CONECT C16 4 C15 C8 H161 H162 CONECT C8 4 C9 C16 N7 H8 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C2 H31C H32C H33C CONECT C2 4 C1 C3 S4 H2 CONECT N22 2 C23 C20 CONECT N7 3 C8 S4 H7 CONECT O5 1 S4 CONECT O6 1 S4 CONECT F21 1 C20 CONECT S4 4 C2 N7 O5 O6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 END HET 7T9 42 HETNAM 7T9 N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2 HETNAM 2 7T9 -YL]-2-PROPANESULFONAMIDE FORMUL 7T9 C17 H19 F1 N2 O2 S1 RESIDUE 7TM 90 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 4 CAA CAW H4 H5 CONECT CAW 4 CAV CAX H6 H7 CONECT CAX 4 CAW CAY H8 H9 CONECT CAY 4 CAX CAZ H10 H11 CONECT CAZ 4 CAY NBF H12 H13 CONECT NBF 3 CAZ CBI H14 CONECT CBI 3 NBF OAE OBH CONECT OAE 1 CBI CONECT OBH 2 CBI CBM CONECT CBM 3 OBH CAM CAL CONECT CAM 3 CBM CAK H15 CONECT CAK 3 CAM CBK H16 CONECT CAL 3 CBM CAJ H17 CONECT CAJ 3 CAL CBK H18 CONECT CBK 3 CAK CAJ CBA CONECT CBA 4 CBK CBR H19 H20 CONECT CBR 4 CBA CBD NBT H21 CONECT CBD 4 CBR NBS H22 H23 CONECT NBS 3 CBD CBC CBQ CONECT CBC 4 NBS CBP H24 H25 CONECT CBP 3 CBC CAS NBU CONECT CAS 3 CBP NBE H26 CONECT NBE 2 CAS CAT CONECT CAT 3 NBE NBU H27 CONECT NBU 3 CBP CAT CAC CONECT CAC 4 NBU H28 H29 H30 CONECT CBQ 3 NBS CAR CBN CONECT CAR 3 CBQ CAI H31 CONECT CAI 3 CAR CBJ H32 CONECT CBJ 3 CAI CAH CAU CONECT CAH 2 CBJ NAD CONECT NAD 1 CAH CONECT CAU 3 CBJ CBN H33 CONECT CBN 3 CBQ CAU CBB CONECT CBB 4 CBN NBT H34 H35 CONECT NBT 3 CBR CBB SBV CONECT SBV 4 NBT OAF OAG CBO CONECT OAF 1 SBV CONECT OAG 1 SBV CONECT CBO 3 SBV CAP CAQ CONECT CAP 3 CBO CAN H36 CONECT CAN 3 CAP CBL H37 CONECT CBL 3 CAN OBG CAO CONECT OBG 2 CBL CAB CONECT CAB 4 OBG H38 H39 H40 CONECT CAO 3 CBL CAQ H41 CONECT CAQ 3 CBO CAO H42 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAV CONECT H5 1 CAV CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAY CONECT H11 1 CAY CONECT H12 1 CAZ CONECT H13 1 CAZ CONECT H14 1 NBF CONECT H15 1 CAM CONECT H16 1 CAK CONECT H17 1 CAL CONECT H18 1 CAJ CONECT H19 1 CBA CONECT H20 1 CBA CONECT H21 1 CBR CONECT H22 1 CBD CONECT H23 1 CBD CONECT H24 1 CBC CONECT H25 1 CBC CONECT H26 1 CAS CONECT H27 1 CAT CONECT H28 1 CAC CONECT H29 1 CAC CONECT H30 1 CAC CONECT H31 1 CAR CONECT H32 1 CAI CONECT H33 1 CAU CONECT H34 1 CBB CONECT H35 1 CBB CONECT H36 1 CAP CONECT H37 1 CAN CONECT H38 1 CAB CONECT H39 1 CAB CONECT H40 1 CAB CONECT H41 1 CAO CONECT H42 1 CAQ END HET 7TM 90 HETNAM 7TM 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TM thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TM -benzodiazepin-3-yl}methyl)phenyl hexylcarbamate FORMUL 7TM C36 H42 N6 O5 S1 RESIDUE 7TO 74 CONECT CAA 4 OBD H1 H2 H3 CONECT OBD 2 CAA CBH CONECT CBH 3 OBD CAR CAQ CONECT CAR 3 CBH CAT H4 CONECT CAT 3 CAR CBK H5 CONECT CAQ 3 CBH CAS H6 CONECT CAS 3 CAQ CBK H7 CONECT CBK 3 CAT CAS SBT CONECT SBT 4 CBK OAF OAG NBP CONECT OAF 1 SBT CONECT OAG 1 SBT CONECT NBP 3 SBT CAZ CBN CONECT CAZ 4 NBP CBJ H8 H9 CONECT CBJ 3 CAZ CAX CBM CONECT CAX 3 CBJ CBF H10 CONECT CBF 3 CAX CAK CAL CONECT CAK 2 CBF NAC CONECT NAC 1 CAK CONECT CAL 3 CBF CAU H11 CONECT CAU 3 CAL CBM H12 CONECT CBM 3 CBJ CAU NBO CONECT NBO 3 CBM CBA CBB CONECT CBA 4 NBO CBL H13 H14 CONECT CBL 3 CBA CAV NBQ CONECT CAV 3 CBL NBC H15 CONECT NBC 2 CAV CAW CONECT CAW 3 NBC NBQ H16 CONECT NBQ 3 CBL CAW CAB CONECT CAB 4 NBQ H17 H18 H19 CONECT CBB 4 NBO CBN H20 H21 CONECT CBN 4 NBP CBB CAY H22 CONECT CAY 4 CBN CBG H23 H24 CONECT CBG 3 CAY CAN CAM CONECT CAN 3 CBG CAP H25 CONECT CAP 3 CAN CBI H26 CONECT CAM 3 CBG CAO H27 CONECT CAO 3 CAM CBI H28 CONECT CBI 3 CAP CAO OBE CONECT OBE 2 CBI SBS CONECT SBS 4 OBE OAD OAE CBR CONECT OAD 1 SBS CONECT OAE 1 SBS CONECT CBR 4 SBS FAI FAJ FAH CONECT FAI 1 CBR CONECT FAJ 1 CBR CONECT FAH 1 CBR CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAT CONECT H6 1 CAQ CONECT H7 1 CAS CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H10 1 CAX CONECT H11 1 CAL CONECT H12 1 CAU CONECT H13 1 CBA CONECT H14 1 CBA CONECT H15 1 CAV CONECT H16 1 CAW CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CBB CONECT H21 1 CBB CONECT H22 1 CBN CONECT H23 1 CAY CONECT H24 1 CAY CONECT H25 1 CAN CONECT H26 1 CAP CONECT H27 1 CAM CONECT H28 1 CAO END HET 7TO 74 HETNAM 7TO 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TO thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TO -benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfo HETNAM 4 7TO nate FORMUL 7TO C30 H28 F3 N5 O6 S2 RESIDUE 7TP 76 CONECT CAA 4 OBB H1 H2 H3 CONECT OBB 2 CAA CBG CONECT CBG 3 OBB CAN CAM CONECT CAN 3 CBG CAQ H4 CONECT CAQ 3 CAN CBJ H5 CONECT CAM 3 CBG CAP H6 CONECT CAP 3 CAM CBJ H7 CONECT CBJ 3 CAQ CAP SBR CONECT SBR 4 CBJ OAD OAE NBP CONECT OAD 1 SBR CONECT OAE 1 SBR CONECT NBP 3 SBR CAX CBN CONECT CAX 4 NBP CBI H8 H9 CONECT CBI 3 CAX CAV CBM CONECT CAV 3 CBI CBH H10 CONECT CBH 3 CAV CBL CAO CONECT CBL 3 CBH OBC CAR CONECT OBC 2 CBL CBF CONECT CAR 3 CBL CAL H11 CONECT CAL 3 CAR CBF H12 CONECT CBF 3 OBC CAL CAG CONECT CAG 3 CBF OAC H13 CONECT OAC 1 CAG CONECT CAO 3 CBH CAS H16 CONECT CAS 3 CAO CBM H17 CONECT CBM 3 CBI CAS NBO CONECT NBO 3 CBM CAY CAZ CONECT CAY 4 NBO CBK H18 H19 CONECT CBK 3 CAY CAT NBQ CONECT CAT 3 CBK NBA H20 CONECT NBA 2 CAT CAU CONECT CAU 3 NBA NBQ H21 CONECT NBQ 3 CBK CAU CAB CONECT CAB 4 NBQ H22 H23 H24 CONECT CAZ 4 NBO CBN H25 H26 CONECT CBN 4 NBP CAZ CAW H27 CONECT CAW 4 CBN CBE H28 H29 CONECT CBE 3 CAW CAJ CAK CONECT CAJ 3 CBE CAH H30 CONECT CAH 3 CAJ CBD H31 CONECT CBD 3 CAH OAF CAI CONECT OAF 2 CBD H32 CONECT CAI 3 CBD CAK H33 CONECT CAK 3 CBE CAI H34 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAN CONECT H5 1 CAQ CONECT H6 1 CAM CONECT H7 1 CAP CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAV CONECT H11 1 CAR CONECT H12 1 CAL CONECT H13 1 CAG CONECT H16 1 CAO CONECT H17 1 CAS CONECT H18 1 CAY CONECT H19 1 CAY CONECT H20 1 CAT CONECT H21 1 CAU CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAZ CONECT H26 1 CAZ CONECT H27 1 CBN CONECT H28 1 CAW CONECT H29 1 CAW CONECT H30 1 CAJ CONECT H31 1 CAH CONECT H32 1 OAF CONECT H33 1 CAI CONECT H34 1 CAK END HET 7TP 76 HETNAM 7TP 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfony HETNAM 2 7TP l]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrah HETNAM 3 7TP ydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde FORMUL 7TP C33 H32 N4 O6 S1 RESIDUE 7TQ 85 CONECT CAA 4 OBG H1 H2 H3 CONECT OBG 2 CAA CBM CONECT CBM 3 OBG CAS CAR CONECT CAS 3 CBM CAU H4 CONECT CAU 3 CAS CBP H5 CONECT CAR 3 CBM CAT H6 CONECT CAT 3 CAR CBP H7 CONECT CBP 3 CAU CAT SBW CONECT SBW 4 CBP OAE OAF NBU CONECT OAE 1 SBW CONECT OAF 1 SBW CONECT NBU 3 SBW CBB CBS CONECT CBB 4 NBU CBO H8 H9 CONECT CBO 3 CBB CAY CBR CONECT CAY 3 CBO CBJ H10 CONECT CBJ 3 CAY CAG CAM CONECT CAG 2 CBJ NAC CONECT NAC 1 CAG CONECT CAM 3 CBJ CAV H11 CONECT CAV 3 CAM CBR H12 CONECT CBR 3 CBO CAV NBT CONECT NBT 3 CBR CBC CBD CONECT CBC 4 NBT CBQ H13 H14 CONECT CBQ 3 CBC CAW NBV CONECT CAW 3 CBQ NBE H15 CONECT NBE 2 CAW CAX CONECT CAX 3 NBE NBV H16 CONECT NBV 3 CBQ CAX CAB CONECT CAB 4 NBV H17 H18 H19 CONECT CBD 4 NBT CBS H20 H21 CONECT CBS 4 NBU CBD CBA H22 CONECT CBA 4 CBS CBL H23 H24 CONECT CBL 3 CBA CAO CAN CONECT CAO 3 CBL CAQ H25 CONECT CAQ 3 CAO CBN H26 CONECT CAN 3 CBL CAP H27 CONECT CAP 3 CAN CBN H28 CONECT CBN 3 CAQ CAP OBH CONECT OBH 2 CBN CBI CONECT CBI 3 OBH OAD NBF CONECT OAD 1 CBI CONECT NBF 3 CBI CAZ H29 CONECT CAZ 4 NBF CBK H30 H31 CONECT CBK 3 CAZ CAK CAL CONECT CAK 3 CBK CAI H32 CONECT CAI 3 CAK CAH H33 CONECT CAH 3 CAI CAJ H34 CONECT CAJ 3 CAH CAL H35 CONECT CAL 3 CBK CAJ H36 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAS CONECT H5 1 CAU CONECT H6 1 CAR CONECT H7 1 CAT CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CAY CONECT H11 1 CAM CONECT H12 1 CAV CONECT H13 1 CBC CONECT H14 1 CBC CONECT H15 1 CAW CONECT H16 1 CAX CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBS CONECT H23 1 CBA CONECT H24 1 CBA CONECT H25 1 CAO CONECT H26 1 CAQ CONECT H27 1 CAN CONECT H28 1 CAP CONECT H29 1 NBF CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CAK CONECT H33 1 CAI CONECT H34 1 CAH CONECT H35 1 CAJ CONECT H36 1 CAL END HET 7TQ 85 HETNAM 7TQ 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TQ thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TQ -benzodiazepin-3-yl}methyl)phenyl benzylcarbamate FORMUL 7TQ C37 H36 N6 O5 S1 RESIDUE 7TR 84 CONECT CAA 4 CAW H1 H2 H3 CONECT CAW 4 CAA NBP H4 H5 CONECT NBP 3 CAW CAX CBF CONECT CAX 4 NBP CAB H6 H7 CONECT CAB 4 CAX H8 H9 H10 CONECT CBF 3 NBP OAF OBE CONECT OAF 1 CBF CONECT OBE 2 CBF CBJ CONECT CBJ 3 OBE CAN CAM CONECT CAN 3 CBJ CAL H11 CONECT CAL 3 CAN CBH H12 CONECT CAM 3 CBJ CAK H13 CONECT CAK 3 CAM CBH H14 CONECT CBH 3 CAL CAK CAY CONECT CAY 4 CBH CBO H15 H16 CONECT CBO 4 CAY CBB NBR H17 CONECT CBB 4 CBO NBQ H18 H19 CONECT NBQ 3 CBB CBA CBN CONECT CBA 4 NBQ CBM H20 H21 CONECT CBM 3 CBA CAT NBS CONECT CAT 3 CBM NBC H22 CONECT NBC 2 CAT CAU CONECT CAU 3 NBC NBS H23 CONECT NBS 3 CBM CAU CAD CONECT CAD 4 NBS H24 H25 H26 CONECT CBN 3 NBQ CAS CBK CONECT CAS 3 CBN CAJ H27 CONECT CAJ 3 CAS CBG H28 CONECT CBG 3 CAJ CAI CAV CONECT CAI 2 CBG NAE CONECT NAE 1 CAI CONECT CAV 3 CBG CBK H29 CONECT CBK 3 CBN CAV CAZ CONECT CAZ 4 CBK NBR H30 H31 CONECT NBR 3 CBO CAZ SBT CONECT SBT 4 NBR OAG OAH CBL CONECT OAG 1 SBT CONECT OAH 1 SBT CONECT CBL 3 SBT CAQ CAR CONECT CAQ 3 CBL CAO H32 CONECT CAO 3 CAQ CBI H33 CONECT CBI 3 CAO OBD CAP CONECT OBD 2 CBI CAC CONECT CAC 4 OBD H34 H35 H36 CONECT CAP 3 CBI CAR H37 CONECT CAR 3 CBL CAP H38 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAM CONECT H14 1 CAK CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CBO CONECT H18 1 CBB CONECT H19 1 CBB CONECT H20 1 CBA CONECT H21 1 CBA CONECT H22 1 CAT CONECT H23 1 CAU CONECT H24 1 CAD CONECT H25 1 CAD CONECT H26 1 CAD CONECT H27 1 CAS CONECT H28 1 CAJ CONECT H29 1 CAV CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CAQ CONECT H33 1 CAO CONECT H34 1 CAC CONECT H35 1 CAC CONECT H36 1 CAC CONECT H37 1 CAP CONECT H38 1 CAR END HET 7TR 84 HETNAM 7TR 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TR thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TR -benzodiazepin-3-yl}methyl)phenyl diethylcarbamate FORMUL 7TR C34 H38 N6 O5 S1 RESIDUE 7UP 44 CONECT N2 3 C1 H3 H1 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 H2 CONECT C2 3 C1 C11 C3 CONECT C11 3 C2 C10 H9 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 C12 CONECT C6 3 C5 C7 H6 CONECT C12 2 C7 C13 CONECT C13 2 C12 C14 CONECT C14 3 C13 C22 C15 CONECT C22 3 C14 C21 H19 CONECT C21 3 C22 C17 C20 CONECT C17 3 C21 C16 C18 CONECT C16 3 C17 C15 H11 CONECT C15 3 C14 C16 H10 CONECT C20 4 C21 C19 H18 H17 CONECT C19 4 C20 N3 H16 H15 CONECT N3 3 C19 C18 H14 CONECT C18 4 C17 N3 H12 H13 CONECT H3 1 N2 CONECT H1 1 N2 CONECT H2 1 N1 CONECT H9 1 C11 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C6 CONECT H19 1 C22 CONECT H11 1 C16 CONECT H10 1 C15 CONECT H18 1 C20 CONECT H17 1 C20 CONECT H16 1 C19 CONECT H15 1 C19 CONECT H14 1 N3 CONECT H12 1 C18 CONECT H13 1 C18 END HET 7UP 44 HETNAM 7UP 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalen HETNAM 2 7UP e-2-carboximidamide FORMUL 7UP C22 H19 N3 RESIDUE 7X1 60 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 3 C5 N7 N18 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C16 CONECT C9 3 C8 O10 C13 CONECT O10 2 C9 C11 CONECT C11 4 O10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 C9 O12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 CL1 CONECT CL1 1 C16 CONECT N18 2 C6 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C5 N20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C3 C22 O24 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET 7X1 60 HETNAM 7X1 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperi HETNAM 2 7X1 din-1-ylpropoxy)quinazolin-4-amine FORMUL 7X1 C24 H27 Cl1 N4 O4 RESIDUE 7X2 49 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C24 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 N8 N23 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 N23 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 O15 C18 CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 C14 O17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 CL1 CONECT CL1 1 C21 CONECT N23 2 C7 C11 CONECT C24 3 C5 C25 H24 CONECT C25 3 C24 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT C28 3 C3 C25 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H24 1 C24 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 7X2 49 HETNAM 7X2 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXY HETNAM 2 7X2 PHENYL)PYRIMIDINE-2,4-DIAMINE FORMUL 7X2 C20 H19 Cl1 N4 O5 RESIDUE 7X3 49 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C27 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 N9 N26 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N26 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 C15 C25 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C19 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 3 C16 O20 C22 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT C22 3 C19 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H241 H242 H243 CONECT C25 3 C14 C22 H25 CONECT N26 2 C8 C12 CONECT C27 3 C6 C28 H27 CONECT C28 3 C3 C27 CL1 CONECT CL1 1 C28 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 7X3 49 HETNAM 7X3 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENY HETNAM 2 7X3 L)-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL 7X3 C19 H20 Cl1 N5 O4 RESIDUE 7X4 42 CONECT C11 3 N12 N27 N10 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 N27 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C25 CONECT C18 3 C17 O19 C22 CONECT O19 2 C18 C20 CONECT C20 4 O19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 3 C18 O21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C17 C24 CL2 CONECT CL2 1 C25 CONECT N27 2 C11 C15 CONECT N1 3 S2 H1N1 H1N2 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C28 CONECT N10 3 C11 C9 H10 CONECT C28 3 C5 C9 H28 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H6 1 C6 CONECT H28 1 C28 CONECT H7 1 C7 CONECT H8 1 C8 END HET 7X4 42 HETNAM 7X4 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2 HETNAM 2 7X4 -yl}amino)benzenesulfonamide FORMUL 7X4 C17 H14 Cl1 N5 O4 S1 RESIDUE 7X5 43 CONECT N1 3 C7 C6 H1 CONECT C7 3 N1 N2 N4 CONECT N2 2 C7 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 N4 CONECT N3 3 C10 C11 H3 CONECT C11 3 N3 C12 C17 CONECT C12 3 C11 O3 C14 CONECT O3 2 C12 C13 CONECT C13 4 O3 O4 H131 H132 CONECT O4 2 C13 C14 CONECT C14 3 C12 O4 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 CL1 CONECT CL1 1 C17 CONECT N4 2 C7 C10 CONECT C1 4 S1 H1C1 H1C2 H1C3 CONECT S1 4 C1 O1 O2 C2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 S1 C3 C18 CONECT C3 3 C2 C4 HA CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C18 CONECT C18 3 C2 C6 H18 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 C3 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H5 1 C5 END HET 7X5 43 HETNAM 7X5 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylp HETNAM 2 7X5 henyl)pyrimidine-2,4-diamine FORMUL 7X5 C18 H15 Cl1 N4 O4 S1 RESIDUE 7X6 45 CONECT N2 3 C7 C6 H2 CONECT C7 3 N2 N3 N5 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 N5 CONECT N4 3 C10 C11 H4 CONECT C11 3 N4 C12 C17 CONECT C12 3 C11 O3 C14 CONECT O3 2 C12 C13 CONECT C13 4 O3 O4 H131 H132 CONECT O4 2 C13 C14 CONECT C14 3 C12 O4 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 CL1 CONECT CL1 1 C17 CONECT N5 2 C7 C10 CONECT C1 4 S1 H1C1 H1C2 H1C3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C2 H1 CONECT C2 3 N1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C18 CONECT C18 3 C2 C6 H18 CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H18 1 C18 CONECT HA 1 C4 CONECT H5 1 C5 END HET 7X6 45 HETNAM 7X6 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDI HETNAM 2 7X6 N-2-YL]AMINO]PHENYL]METHANESULFONAMIDE FORMUL 7X6 C18 H16 Cl1 N5 O4 S1 RESIDUE 7X7 50 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C6 CONECT O1 2 C4 C5 CONECT C5 4 O1 O2 H5C1 H5C2 CONECT O2 2 C5 C6 CONECT C6 3 C4 O2 C7 CONECT C7 3 C1 C6 N1 CONECT N1 3 C7 C8 H1 CONECT C8 3 N1 C9 N5 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N2 H10 CONECT N2 2 C10 C11 CONECT C11 3 N2 N3 N5 CONECT N3 3 C11 C12 HA CONECT C12 3 N3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N4 CONECT C17 3 C12 C16 H17 CONECT N4 3 C16 C18 C21 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 O3 H191 H192 CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 H201 H202 CONECT C21 4 N4 C20 H211 H212 CONECT N5 2 C8 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HA 1 N3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET 7X7 50 HETNAM 7X7 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLP HETNAM 2 7X7 HENYL)PYRIMIDINE-2,4-DIAMINE FORMUL 7X7 C21 H20 Cl1 N5 O3 RESIDUE 7X8 41 CONECT N2 3 C7 C6 H2 CONECT C7 3 N2 N3 N5 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 N5 CONECT N4 3 C10 C11 H4 CONECT C11 3 N4 C12 C17 CONECT C12 3 C11 O2 C14 CONECT O2 2 C12 C13 CONECT C13 4 O2 O3 H131 H132 CONECT O3 2 C13 C14 CONECT C14 3 C12 O3 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 CL1 CONECT CL1 1 C17 CONECT N5 2 C7 C10 CONECT N1 3 C1 H1N1 H1N2 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C18 CONECT C18 3 C2 C6 H18 CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H3 1 C3 CONECT H18 1 C18 CONECT HA 1 C4 CONECT H5 1 C5 END HET 7X8 41 HETNAM 7X8 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2 HETNAM 2 7X8 -YL}AMINO)BENZAMIDE FORMUL 7X8 C18 H14 Cl1 N5 O3 RESIDUE 7XY 66 CONECT CAV 3 CBE CBF HAV CONECT CBE 3 CAV CLF CAN CONECT CLF 1 CBE CONECT CAN 3 CBE CAM HAN CONECT CAM 3 CAN CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CBF 3 CAV CAO CAY CONECT CAY 4 CBF NBL HAY1 HAY2 CONECT NBL 3 CAY CBD CAZ CONECT CBD 3 NBL OAB CBC CONECT OAB 1 CBD CONECT CBC 3 CBD OAE OAA CONECT OAE 2 CBC HOAE CONECT OAA 1 CBC CONECT CAZ 4 NBL CBG HAZ1 HAZ2 CONECT CBG 3 CAZ SBB CAT CONECT SBB 2 CBG CBJ CONECT CAT 3 CBG CAU HAT CONECT CAU 3 CAT CBJ HAU CONECT CBJ 3 SBB CAU SBM CONECT SBM 4 CBJ OAC OAD NBA CONECT OAC 1 SBM CONECT OAD 1 SBM CONECT NBA 3 SBM CAW HNBA CONECT CAW 4 NBA CAX HAW1 HAW2 CONECT CAX 4 CAW CBK HAX1 HAX2 CONECT CBK 4 CAX CBI CBH HBK CONECT CBI 3 CBK CAR CAS CONECT CAR 3 CBI CAK HAR CONECT CAK 3 CAR CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAS HAL CONECT CAS 3 CBI CAL HAS CONECT CBH 3 CBK CAP CAQ CONECT CAP 3 CBH CAI HAP CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAQ HAJ CONECT CAQ 3 CBH CAJ HAQ CONECT HAV 1 CAV CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HOAE 1 OAE CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNBA 1 NBA CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBK 1 CBK CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ END HET 7XY 66 HETNAM 7XY {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFON HETNAM 2 7XY YL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID FORMUL 7XY C29 H27 Cl1 N2 O5 S2 RESIDUE 7YG 54 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 4 N2 C5 H41C H42C CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C5 S7 H6 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C17 N21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N31 CONECT C20 3 C19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT N31 3 C19 H311 H312 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H6 1 N6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 END HET 7YG 54 HETNAM 7YG 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL) HETNAM 2 7YG -N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE FORMUL 7YG C20 H23 N7 O3 S1 RESIDUE 7Z3 29 CONECT C1 4 N1 C2 H11C H12C CONECT N1 3 C1 H11N H12N CONECT C2 3 C1 C3 C11 CONECT N2 3 C6 C7 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C11 CONECT C7 4 N2 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 N2 C9 H101 H102 CONECT C11 3 C2 C6 H11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 7Z3 29 HETSYN 7Z3 CC38513 HETNAM 7Z3 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE FORMUL 7Z3 C11 H16 N2 RESIDUE 7Z5 42 CONECT CAA 3 CAB CAC CAD CONECT CAB 3 CAA CAE NAF CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAA OAH OAI CONECT CAE 3 CAB CAJ HAE CONECT NAF 3 CAB CAK HNAF CONECT CAG 3 CAC CAJ NAL CONECT OAH 1 CAD CONECT OAI 2 CAD HOAI CONECT CAJ 3 CAE CAG HAJ CONECT CAK 3 NAF CAM OAN CONECT NAL 3 CAG CAO CAP CONECT CAM 4 CAK CAQ HAM HAMA CONECT OAN 1 CAK CONECT CAO 4 NAL CAR HAO HAOA CONECT CAP 4 NAL HAP HAPA HAPB CONECT CAQ 4 CAM HAQ HAQA HAQB CONECT CAR 3 CAO CAS CAT CONECT CAS 3 CAR CAU HAS CONECT CAT 3 CAR NAV HAT CONECT CAU 3 CAS CAW HAU CONECT NAV 2 CAT CAW CONECT CAW 3 CAU NAV HAW CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HNAF 1 NAF CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW END HET 7Z5 42 HETNAM 7Z5 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)b HETNAM 2 7Z5 enzoic acid FORMUL 7Z5 C17 H19 N3 O3 RESIDUE 801 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 801 30 HETSYN 801 CRA_1801 HETNAM 801 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN HETNAM 2 801 -3-OLATE FORMUL 801 C13 H11 N5 O1 RESIDUE 802 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' F3' C4' CONECT F3' 1 C3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 802 31 HETSYN 802 CRA_1802 HETNAM 802 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUO HETNAM 2 802 ROBENZENOLATE FORMUL 802 C14 H11 F1 N4 O1 RESIDUE 803 65 CONECT C1 4 C2 C9 O4 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C21 C4 H3 CONECT C21 4 C3 H211 H212 H213 CONECT C4 3 C3 C24 H4 CONECT C24 3 C4 C5 C9 CONECT C5 3 C24 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C20 C8 H7 CONECT C20 4 C7 H201 H202 H203 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C1 C24 C8 H9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C22 H151 H152 CONECT C22 3 C15 O2 O1 CONECT O2 1 C22 CONECT O1 2 C12 C22 CONECT O4 2 C1 C23 CONECT C23 3 O4 O5 C16 CONECT O5 1 C23 CONECT C16 4 C23 C19 C17 H16 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HO3 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 803 65 HETSYN 803 MK-803; LOVALIP; MEVACOR HETNAM 803 LOVASTATIN FORMUL 803 C24 H36 O5 RESIDUE 804 60 CONECT CAA 3 CAC CAZ HAA CONECT CAB 3 CAD CAZ HAB CONECT CAC 3 CAA CBB HAC CONECT CAD 3 CAB CBB HAD CONECT CAE 3 CAG CBC HAE CONECT CAF 3 CAH CBC HAF CONECT CAG 3 CAE CBD HAG CONECT CAH 3 CAF CBD HAH CONECT CAI 3 CAJ CBA HAI CONECT CAJ 3 CAI CBF HAJ CONECT CAK 3 CBA CBG HAK CONECT CAL 3 CBE CBF HAL CONECT CAM 4 CAO CAQ HAM HAMA CONECT CAN 4 CAP CAR HAN HANA CONECT CAO 4 CAM NAS HAO HAOA CONECT CAP 4 CAN NAT HAP HAPA CONECT CAQ 4 CAM NAU HAQ HAQA CONECT CAR 4 CAN NAV HAR HARA CONECT NAS 2 CAO CAX CONECT NAT 2 CAP CAY CONECT NAU 3 CAQ CAX HNAU CONECT NAV 3 CAR CAY HNAV CONECT NAW 3 CBE CBG HNAW CONECT CAX 3 NAS NAU CAZ CONECT CAY 3 NAT NAV CBA CONECT CAZ 3 CAA CAB CAX CONECT CBA 3 CAI CAK CAY CONECT CBB 3 CAC CAD CBC CONECT CBC 3 CAE CAF CBB CONECT CBD 3 CAG CAH CBE CONECT CBE 3 CAL NAW CBD CONECT CBF 3 CAJ CAL CBG CONECT CBG 3 CAK NAW CBF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET 804 60 HETSYN 804 DB1804 HETNAM 804 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tet HETNAM 2 804 rahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole FORMUL 804 C28 H27 N5 RESIDUE 806 68 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 4 C6 N21 H121 H122 CONECT N21 3 C12 C21 C24 CONECT C21 3 N21 C22 C32 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 C25 CONECT C24 3 N21 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O CONECT C28 3 C24 C27 H28 CONECT C29 3 C22 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C21 C31 H32 CONECT O 2 C27 C41 CONECT C41 4 O C42 C45 H41 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N41 H431 H432 CONECT N41 3 C43 C44 C46 CONECT C44 4 N41 C45 H441 H442 CONECT C45 4 C41 C44 H451 H452 CONECT C46 3 N41 N42 C47 CONECT N42 2 C46 HN42 CONECT C47 4 C46 H471 H472 H473 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HN42 1 N42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 806 68 HETSYN 806 ZK-806450 HETNAM 806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL HETNAM 2 806 -9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 806 C31 H31 N5 O1 RESIDUE 808 46 CONECT C1 4 N3 C18 C47 H1 CONECT N3 3 C1 S50 HN3 CONECT C12 3 C28 C40 H12 CONECT C18 4 C1 C21 H18 H18A CONECT C21 3 C18 C22 C46 CONECT O21 2 C28 C35 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C25 C42 CONECT C25 4 C24 C28 H25 H25A CONECT C28 3 C12 O21 C25 CONECT C35 3 O21 C36 C40 CONECT C36 4 C35 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT C40 3 C12 C35 H40 CONECT C42 3 C24 C44 H42 CONECT C44 3 C42 C46 H44 CONECT C46 3 C21 C44 C47 CONECT C47 4 C1 C46 H47 H47A CONECT S50 4 N3 O52 O53 C54 CONECT O52 1 S50 CONECT O53 1 S50 CONECT C54 4 S50 C55 C57 H54 CONECT C55 4 C54 H55 H55A H55B CONECT C57 4 C54 H57 H57A H57B CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 END HET 808 46 HETSYN 808 (S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-di HETSYN 2 808 hydro-1H-inden-2-yl)propane-2-sulfonamide HETNAM 808 N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-d HETNAM 2 808 ihydro-1H-inden-2-yl]propane-2-sulfonamide FORMUL 808 C18 H20 F3 N1 O3 S1 RESIDUE 809 40 CONECT O1 1 C5 CONECT C5 3 O1 N1 C4 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C5 C3 C13 CONECT C13 3 C4 C15 C14 CONECT C15 3 C13 C17 C16 CONECT C17 4 C15 C19 H17 H17A CONECT C19 4 C17 O3 H19 H19A CONECT O3 2 C19 HO3 CONECT C16 3 C15 N2 H16 CONECT N2 3 C16 C18 C14 CONECT C18 4 N2 H18 H18A H18B CONECT C14 3 C13 N2 C1 CONECT C1 3 C14 C2 H1 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 809 40 HETNAM 809 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3 HETNAM 2 809 ,4-e]indole-1,3(2H,6H)-dione FORMUL 809 C19 H15 Cl1 N2 O3 RESIDUE 80A 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 N12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O15 2 C3 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 C16 N23 H17 H17A CONECT N23 3 C17 C19 C22 CONECT C19 4 N23 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N23 C21 H22 H22A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET 80A 44 HETNAM 80A (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]meth HETNAM 2 80A anol FORMUL 80A C18 H22 N2 O2 RESIDUE 80G 24 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C11 S8 CONECT C9 3 C10 S8 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 H11 CONECT C12 4 C4 N13 H12 H12A CONECT N13 3 C12 HN13 HN1A CONECT S8 2 C7 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 END HET 80G 24 HETNAM 80G 1-(4-thiophen-2-ylphenyl)methanamine FORMUL 80G C11 H11 N1 S1 RESIDUE 812 43 CONECT C1S 4 N1T C1R H1S H1SA CONECT N1T 3 C1S C1P HN1T CONECT C1R 4 C1S C1Q H1R H1RA CONECT C1Q 4 C1R C1P H1Q H1QA CONECT C1P 4 N1T C1Q C1O H1P CONECT C1O 4 C1P O1N H1O H1OA CONECT O1N 2 C1O C1K CONECT C1K 3 O1N C1J C1L CONECT C1J 3 C1K C1I H1J CONECT C1I 3 C1J C1H H1I CONECT C1H 3 C1I C1M N1 CONECT C1M 3 C1H C1L H1M CONECT C1L 3 C1K C1M H1L CONECT N1 3 C1H C1G HN1 CONECT C1G 4 N1 C1C H1G H1GA CONECT C1C 3 C1G C1D C1B CONECT C1D 3 C1C C1E H1D CONECT C1E 3 C1D C1F H1E CONECT C1F 3 C1E C1A H1F CONECT C1A 3 C1F C1B H1A CONECT C1B 3 C1C C1A H1B CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT HN1T 1 N1T CONECT H1R 1 C1R CONECT H1RA 1 C1R CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H1P 1 C1P CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1J 1 C1J CONECT H1I 1 C1I CONECT H1M 1 C1M CONECT H1L 1 C1L CONECT HN1 1 N1 CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1A 1 C1A CONECT H1B 1 C1B END HET 812 43 HETNAM 812 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline FORMUL 812 C18 H22 N2 O1 RESIDUE 814 91 CONECT OAK 1 CBM CONECT CBM 3 OAK CBJ CBI CONECT CBJ 3 CBM NAY CBL CONECT NAY 3 CBJ CBG HAY CONECT CBG 3 NAY OAJ CBE CONECT OAJ 1 CBG CONECT CBE 3 CBG CAD CAO CONECT CAD 4 CBE HAD1 HAD2 HAD3 CONECT CAO 3 CBE CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBQ HAP CONECT CBQ 4 CAP OBA CBT HBQ CONECT OBA 2 CBQ CAB CONECT CAB 4 OBA HAB1 HAB2 HAB3 CONECT CBT 4 CBQ OBC CBF HBT CONECT OBC 2 CBT CBD CONECT CBD 3 OBC OAI NAH CONECT OAI 1 CBD CONECT NAH 3 CBD HAH1 HAH2 CONECT CBF 3 CBT CAE CAQ CONECT CAE 4 CBF HAE1 HAE2 HAE3 CONECT CAQ 3 CBF CBP HAQ CONECT CBP 4 CAQ CAG CBR HBP CONECT CAG 4 CBP HAG1 HAG2 HAG3 CONECT CBR 4 CBP OAM CBS HBR CONECT OAM 2 CBR HAM CONECT CBS 4 CBR OBB CAX HBS CONECT OBB 2 CBS CAC CONECT CAC 4 OBB HAC1 HAC2 HAC3 CONECT CAX 4 CBS CBO HAX1 HAX2 CONECT CBO 4 CAX CAF CAW HBO CONECT CAF 4 CBO HAF1 HAF2 HAF3 CONECT CAW 4 CBO CBI HAW1 HAW2 CONECT CBI 3 CBM CAW CBK CONECT CBK 3 CBI OAZ CBN CONECT OAZ 2 CBK CAA CONECT CAA 4 OAZ HAA1 HAA2 HAA3 CONECT CBN 3 CBK OAL CBL CONECT OAL 1 CBN CONECT CBL 3 CBJ CBN CBH CONECT CBH 3 CBL CAU CAV CONECT CAU 3 CBH CAS HAU CONECT CAS 3 CAU CAR HAS CONECT CAR 3 CAS CAT HAR CONECT CAT 3 CAR CAV HAT CONECT CAV 3 CBH CAT HAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HBQ 1 CBQ CONECT HBT 1 CBT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAH1 1 NAH CONECT HAH2 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAQ 1 CAQ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HBR 1 CBR CONECT HAM 1 OAM CONECT HBS 1 CBS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBO 1 CBO CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAY 1 NAY CONECT HBP 1 CBP END HET 814 91 HETNAM 814 [(3R,5S,6R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tet HETNAM 2 814 ramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phe HETNAM 3 814 nyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentae HETNAM 4 814 n-10-yl] carbamate FORMUL 814 C35 H45 N2 O9 RESIDUE 815 50 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C43 CONECT C10 3 C3 C11 H101 CONECT C11 3 C10 N12 H111 CONECT N12 2 C11 C13 CONECT C13 3 C4 N12 N42 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C29 C32 C43 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT N42 3 C13 H421 H422 CONECT C43 4 C6 N28 H431 H432 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H421 1 N42 CONECT H422 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 END HET 815 50 HETSYN 815 RPR208815 HETNAM 815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQU HETNAM 2 815 INOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE FORMUL 815 C21 H19 N5 O3 S2 RESIDUE 817 29 CONECT N1 2 C1 HN1 CONECT C2 3 N3 N4 S1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C2 C1 HN3 CONECT C4 3 C10 C3 C5 CONECT C6 3 C7 C5 H6 CONECT C7 3 C6 C8 H7 CONECT C9 4 C8 F1 F2 F3 CONECT C10 3 C4 C8 H10 CONECT C1 3 N1 N2 N3 CONECT N4 2 C2 HN4 CONECT S1 2 C2 C3 CONECT C3 4 C4 S1 H31 H32 CONECT C5 3 C4 C6 H5 CONECT C8 3 C7 C9 C10 CONECT F1 1 C9 CONECT F2 1 C9 CONECT F3 1 C9 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 END HET 817 29 HETSYN 817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMI HETSYN 2 817 DOTHIOCARBAMATE HETNAM 817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIF HETNAM 2 817 LUOROMETHYL-BENZENE FORMUL 817 C10 H11 F3 N4 S1 RESIDUE 818 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 O13 H18 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 HO12 CONECT O13 2 C18 HO13 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET 818 126 HETSYN 818 L-685,818 HETNAM 818 18-HYDROXYASCOMYCIN FORMUL 818 C43 H69 N1 O13 RESIDUE 819 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C8 HN6 CONECT C8 4 N6 C9 H8 H8A CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C14 H11 CONECT C14 3 C13 C11 N15 CONECT N15 3 C14 C16 C21 CONECT C16 3 N15 S17 N18 CONECT S17 2 C16 HS17 CONECT N18 2 C16 N20 CONECT N20 2 N18 C21 CONECT C21 3 N15 N20 C22 CONECT C22 3 C21 C23 C32 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C28 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H27 H27A H27B CONECT C26 4 C25 H26 H26A H26B CONECT C28 3 C24 O29 C31 CONECT O29 2 C28 HO29 CONECT C31 3 C28 C32 H31 CONECT C32 3 C22 C31 O33 CONECT O33 2 C32 HO33 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HS17 1 S17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT HO33 1 O33 END HET 819 54 HETNAM 819 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-s HETNAM 2 819 ulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate FORMUL 819 C21 H24 N4 O4 S1 RESIDUE 81A 57 CONECT S 4 O4 O5 C16 C27 CONECT O4 1 S CONECT O5 1 S CONECT C16 4 S H161 H162 H163 CONECT C26 3 C25 C27 S20 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 H23 CONECT C28 3 C23 C27 H28 CONECT C27 3 S C26 C28 CONECT C2 3 C2A C1 C3 CONECT C2A 4 C2 H21A H22A H23A CONECT C6 3 C1 C5 O8 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O7 CONECT O8 2 C6 S20 CONECT S20 4 C26 O8 O21 O22 CONECT O21 1 S20 CONECT O22 1 S20 CONECT O7 2 C4 C10 CONECT C10 4 O7 C14 H101 H102 CONECT C14 4 C10 CEA CEB C15 CONECT CEA 4 C14 CEB H141 H142 CONECT CEB 4 C14 CEA H143 H144 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 N10 CONECT N10 3 O16 C17 HE CONECT C17 3 N10 N11 N12 CONECT N11 2 C17 HH12 CONECT N12 3 C17 HH21 HH22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H21A 1 C2A CONECT H22A 1 C2A CONECT H23A 1 C2A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 CEA CONECT H142 1 CEA CONECT H143 1 CEB CONECT H144 1 CEB CONECT H151 1 C15 CONECT H152 1 C15 CONECT HE 1 N10 CONECT HH12 1 N11 CONECT HH21 1 N12 CONECT HH22 1 N12 END HET 81A 57 HETNAM 81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-A HETNAM 2 81A MIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER FORMUL 81A C20 H25 N3 O7 S2 RESIDUE 821 75 CONECT C1 3 C2 C56 H1 CONECT C2 3 C1 N3 C10 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O9 CONECT C5 4 C4 H51 H52 H53 CONECT O9 1 C4 CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C14 H12 CONECT C14 4 N12 C15 C25 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT C22 4 C19 N26 H221 H222 CONECT C25 3 C14 N26 O29 CONECT N26 3 C22 C25 C30 CONECT O29 1 C25 CONECT C30 4 N26 C31 H301 H302 CONECT C31 3 C30 C34 C38 CONECT C34 3 C31 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT C43 3 C36 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C56 3 C1 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 C65 CONECT C60 3 C59 C61 C71 CONECT C61 3 C56 C60 H61 CONECT C65 4 C59 C66 H651 H652 CONECT C66 3 C65 O69 O70 CONECT O69 2 C66 H69 CONECT O70 1 C66 CONECT C71 3 C60 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H69 1 O69 CONECT H71 1 C71 END HET 821 75 HETSYN 821 RU82129 HETNAM 821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHY HETNAM 2 821 L)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPH HETNAM 3 821 ENYL]ACETIC ACID FORMUL 821 C33 H33 N3 O6 RESIDUE 822 77 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C4 F12 F13 P14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT P14 4 C11 O15 O16 O17 CONECT O15 1 P14 CONECT O16 2 P14 H16 CONECT O17 2 P14 H17 CONECT C18 4 C1 C19 H181 H182 CONECT C19 4 C18 C22 N25 H19 CONECT C22 3 C19 N23 O24 CONECT N23 3 C22 C32 H23 CONECT O24 1 C22 CONECT N25 3 C19 C26 H25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 H281 H282 H283 CONECT C32 4 N23 C33 C49 H32 CONECT C33 3 C32 N34 O37 CONECT N34 3 C33 C38 C42 CONECT O37 1 C33 CONECT C38 4 N34 C39 H381 H382 CONECT C39 4 C38 C46 H391 H392 CONECT C42 4 N34 C43 H421 H422 CONECT C43 3 C42 C58 C62 CONECT C46 4 C39 C49 H461 H462 CONECT C49 4 C32 C46 H491 H492 CONECT C58 3 C43 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 C67 CONECT C61 3 C60 C62 H61 CONECT C62 3 C43 C61 H62 CONECT C67 3 C60 C68 C72 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C70 C72 H71 CONECT C72 3 C67 C71 H72 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT H16 1 O16 xxCONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H23 1 N23 CONECT H25 1 N25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H32 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H72 1 C72 END HET 822 77 HETSYN 822 RU82209 HETNAM 822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 822 YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE FORMUL 822 C31 H34 F2 N3 O6 P1 RESIDUE 824 37 CONECT O3 2 C19 HO3 CONECT C19 3 O3 C20 C17 CONECT C20 3 C19 C18 H20 CONECT C18 3 C20 C16 H18 CONECT C16 3 C18 C15 N2 CONECT C15 3 C16 C17 C13 CONECT C17 3 C19 C15 H17 CONECT C13 3 C15 C14 C4 CONECT C14 3 C13 N2 C1 CONECT N2 3 C16 C14 HN2 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C5 C6 HN1 CONECT C2 3 C3 C1 C7 CONECT C1 3 C14 C2 H1 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT HO3 1 O3 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 824 37 HETSYN 824 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE HETNAM 824 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DI HETNAM 2 824 ONE FORMUL 824 C20 H12 N2 O3 RESIDUE 825 48 CONECT O57 1 C56 CONECT C56 3 O57 C55 C20 CONECT C55 3 C56 C62 C58 CONECT C62 3 C55 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C60 3 C61 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C55 C59 H58 CONECT C20 4 C56 C4 C44 H20 CONECT C4 3 C20 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C44 4 C20 C36 H44 H44A CONECT C36 3 C44 C37 C35 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 BR1 C39 CONECT BR1 1 C38 CONECT C39 3 C38 C40 C45 CONECT C40 3 C39 C35 H40 CONECT C35 3 C36 C40 H35 CONECT C45 4 C39 F46 F47 P48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT P48 4 C45 O49 O50 O51 CONECT O49 2 P48 HO49 CONECT O50 1 P48 CONECT O51 2 P48 HO51 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H20 1 C20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H35 1 C35 xxCONECT HO49 1 O49 xxCONECT HO51 1 O51 END HET 825 48 HETNAM 825 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difl HETNAM 2 825 uoro)methyl]phosphonic acid FORMUL 825 C22 H18 Br1 F2 O4 P1 RESIDUE 826 52 CONECT O01 2 C02 HO1 CONECT C02 3 O01 C03 C07 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 HC4 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 HC6 CONECT C07 3 C02 C06 HC7 CONECT C08 3 C05 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 N16 CONECT C15 4 N10 C14 H151 H152 CONECT N16 3 C14 C17 C23 CONECT C17 3 N16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N16 C24 H231 H232 CONECT C24 3 C23 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O28 C29 CONECT O28 2 C27 H28 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT HO1 1 O01 CONECT HC3 1 C03 CONECT HC4 1 C04 CONECT HC6 1 C06 CONECT HC7 1 C07 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT H30 1 C30 END HET 826 52 HETNAM 826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHEN HETNAM 2 826 YL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE FORMUL 826 C25 H22 N2 O3 RESIDUE 829 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C07 3 C13 O15 N5' CONECT C08 3 C09 C13 H08 CONECT C09 3 C08 N10 H09 CONECT C1' 4 N1 C2' O4' H1' CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C07 C08 C12 CONECT O15 1 C07 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C07 C5' HN5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H1' 1 C1' CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET 829 42 HETNAM 829 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine FORMUL 829 C15 H17 N5 O5 RESIDUE 82A 48 CONECT C11 3 C10 N12 H11 CONECT C14 3 C19 C10 N15 CONECT N16 3 C18 N15 HN16 CONECT C18 3 N16 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 CL25 CONECT C26 3 C20 C24 H26 CONECT C27 3 C3 C28 C34 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 F31 C32 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21A H22A CONECT C3 4 C27 C2 N5 H3 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 N12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C14 C9 CONECT N12 3 C11 C8 HN12 CONECT N15 2 C14 N16 CONECT CL25 1 C24 CONECT C28 3 C27 C29 H28 CONECT F31 1 C30 CONECT C32 3 C30 CL33 C34 CONECT CL33 1 C32 CONECT C34 3 C27 C32 H34 CONECT H11 1 C11 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H28 1 C28 CONECT H34 1 C34 END HET 82A 48 HETNAM 82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4 HETNAM 2 82A -(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXA HETNAM 3 82A MIDE FORMUL 82A C22 H17 Cl2 F1 N4 O2 RESIDUE 82B 66 CONECT O22 1 C20 CONECT C20 3 O22 N21 N8 CONECT N21 3 C20 C24 H21 CONECT C24 4 N21 C25 C23 H24 CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C23 4 C24 N31 H231 H232 CONECT N31 3 C23 C36 C33 CONECT C36 4 N31 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 N31 C34 H331 H332 CONECT N8 3 C20 C4 C7 CONECT C4 4 N8 C19 C18 C5 CONECT C19 4 C4 C18 H191 H192 CONECT C18 4 C4 C19 H181 H182 CONECT C7 4 N8 C6 H71C H72C CONECT C6 3 C7 C5 C3 CONECT C5 3 C4 C6 N1 CONECT N1 2 C5 N2 CONECT C3 3 C6 N2 N9 CONECT N2 3 N1 C3 H2 CONECT N9 3 C3 C10 H9 CONECT C10 3 N9 O12 C11 CONECT O12 1 C10 CONECT C11 3 C10 N16 C13 CONECT N16 3 C11 C32 C15 CONECT C32 4 N16 H321 H322 H323 CONECT C15 3 N16 C14 H15 CONECT C14 3 C15 BR C13 CONECT BR 1 C14 CONECT C13 3 C11 C14 H13 CONECT H21 1 N21 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H2 1 N2 CONECT H9 1 N9 CONECT H13 1 C13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H15 1 C15 END HET 82B 66 HETNAM 82B 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N HETNAM 2 82B -[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro HETNAM 3 82B -5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5' HETNAM 4 82B -carboxamide FORMUL 82B C26 H30 Br1 N7 O2 RESIDUE 82X 57 CONECT C11 3 C12 C7 CL17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C7 CL16 CONECT C19 3 C20 C22 O18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT C22 3 C19 C23 H22 CONECT C23 3 C22 C24 S27 CONECT C24 3 C21 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 S27 C28 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 C31 H30 CONECT C1 4 C2 O18 H1 H1A CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 C7 CONECT N4 2 C3 O5 CONECT O5 2 N4 C6 CONECT C6 3 C2 O5 C8 CONECT C7 3 C11 C15 C3 CONECT C8 4 C6 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT CL16 1 C15 CONECT CL17 1 C11 CONECT O18 2 C19 C1 CONECT S27 2 C23 C26 CONECT C28 3 C26 C29 C33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C34 CONECT C33 3 C28 C32 H33 CONECT C34 3 C32 O35 O36 CONECT O35 2 C34 HO35 CONECT O36 1 C34 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H31 1 C31 CONECT H33 1 C33 CONECT HO35 1 O35 END HET 82X 57 HETNAM 82X 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol HETNAM 2 82X -4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid FORMUL 82X C28 H21 Cl2 N1 O4 S1 RESIDUE 830 44 CONECT CAJ 3 CAF CAV HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAV HAK CONECT CAV 3 CAJ CAK OAS CONECT OAS 2 CAV CAW CONECT CAW 3 OAS CAM CAL CONECT CAM 3 CAW CAU HAM CONECT CAL 3 CAW CAH HAL CONECT CAH 3 CAL CAI HAH CONECT CAI 3 CAH CAU HAI CONECT CAU 3 CAM CAI CAP CONECT CAP 4 CAU CAN HAP HAPA CONECT CAN 4 CAP CAO HAN HANA CONECT CAO 4 CAN NAR HAO HAOA CONECT NAR 3 CAO CAT HNAR CONECT CAT 3 NAR OAA CAQ CONECT OAA 1 CAT CONECT CAQ 4 CAT PAX HAQ HAQA CONECT PAX 4 CAQ OAC OAD OAB CONECT OAC 2 PAX KOAC CONECT OAD 2 PAX KOAD CONECT OAB 1 PAX CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAR 1 NAR CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT KOAC 1 OAC CONECT KOAD 1 OAD END HET 830 44 HETNAM 830 dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino} HETNAM 2 830 ethyl)phosphonate FORMUL 830 C17 H18 K2 N1 O5 P1 RESIDUE 831 62 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C29 CONECT N1 3 C1 C2 C3 CONECT O1 1 C22 CONECT C2 4 N1 H2 H2A H2B CONECT F2 1 C29 CONECT N2 2 N3 C11 CONECT C3 4 N1 C4 H3 H3A CONECT F3 1 C29 CONECT N3 3 N2 C12 C15 CONECT C4 3 C3 C5 C9 CONECT N4 2 C12 C13 CONECT C5 3 C4 C6 H5 CONECT N5 3 C20 C22 HN5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 C12 CONECT C11 3 N2 C10 H11 CONECT C12 3 N3 N4 C10 CONECT C13 3 N4 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N5 C19 C21 CONECT C21 3 C16 C20 H21 CONECT C22 3 O1 N5 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C29 CONECT C28 3 C23 C27 H28 CONECT C29 4 F1 F2 F3 C27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 END HET 831 62 HETNAM 831 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a HETNAM 2 831 ]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide FORMUL 831 C29 H24 F3 N5 O1 RESIDUE 833 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 C11 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 N15 CONECT N13 3 C12 N14 C16 CONECT N14 2 C10 N13 CONECT N15 3 C12 HN15 HN1A CONECT C16 4 N13 H16 H16A H16B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 833 27 HETNAM 833 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine FORMUL 833 C11 H11 N3 O2 RESIDUE 834 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 N12 CONECT CL8 1 C5 CONECT N9 2 C7 C10 CONECT C10 3 N9 C11 C13 CONECT C11 3 C10 N12 C17 CONECT N12 3 C7 C11 N18 CONECT C13 4 C10 H13 H13A H13B CONECT C17 4 C11 C24 C28 H17 CONECT N18 3 N12 C19 HN18 CONECT C19 3 N18 O34 C35 CONECT C24 4 C17 H24 H24A H24B CONECT C28 4 C17 H28 H28A H28B CONECT O34 1 C19 CONECT C35 3 C19 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O47 CONECT C39 3 C38 C40 O50 CONECT C40 3 C35 C39 C41 CONECT C41 4 C40 H41 H41A H41B CONECT O47 2 C38 C48 CONECT C48 4 O47 C49 H48 H48A CONECT C49 4 C48 O50 H49 H49A CONECT O50 2 C39 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 END HET 834 54 HETSYN 834 N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol- HETSYN 2 834 1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxa HETSYN 3 834 mide HETNAM 834 N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imi HETNAM 2 834 dazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-car HETNAM 3 834 boxamide FORMUL 834 C23 H24 Cl1 N3 O3 RESIDUE 839 46 CONECT O5 1 C23 CONECT C23 3 O5 O4 C21 CONECT O4 2 C23 HO4 CONECT C21 4 C23 C22 H211 H212 CONECT C22 4 C21 N2 H221 H222 CONECT N2 3 C22 C14 C16 CONECT C14 3 N2 C13 C1 CONECT C16 3 N2 C18 C15 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C19 H20 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C16 C17 C13 CONECT C13 3 C14 C15 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C5 C6 HN1 CONECT C2 3 C3 C1 C7 CONECT C1 3 C14 C2 H1 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET 839 46 HETNAM 839 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4- HETNAM 2 839 C]CARBAZOL-6(1H)-YL)PROPANOIC ACID FORMUL 839 C23 H16 N2 O5 RESIDUE 83H 50 CONECT C4 3 C5 C3 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C1 H6 CONECT C7 4 C9 C47 H7 H7A CONECT C8 3 C9 C10 N7 CONECT C9 3 C5 C7 C8 CONECT C10 3 C8 C11 N13 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 C47 H12 H12A CONECT C15 3 C11 C48 N14 CONECT O24 1 C23 CONECT C23 3 O24 N16 C17 CONECT N16 3 C23 C27 C1 CONECT C27 4 N16 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C17 4 C23 C26 C25 C2 CONECT C26 4 C17 H26 H26A H26B CONECT C25 4 C17 H25 H25A H25B CONECT C2 3 C17 C3 C1 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 N16 C2 CONECT N7 3 C4 C8 HN7 CONECT C47 4 C7 C12 H47 H47A CONECT C48 4 C15 H48 H48A H48B CONECT N14 2 C15 N13 CONECT N13 3 C10 N14 HN13 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT HN13 1 N13 END HET 83H 50 HETSYN 83H 8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyr HETSYN 2 83H azolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole HETNAM 83H 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazo HETNAM 2 83H lo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H) HETNAM 3 83H -one FORMUL 83H C21 H24 N4 O1 RESIDUE 840 58 CONECT C1 3 C2 O20 N28 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 C4 C6 O19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C9 C11 C12 O16 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C10 C11 C13 C15 CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 C8 C15 O34 H14 CONECT C15 4 C12 C14 O16 C17 CONECT O16 2 C10 C15 CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT O19 1 C5 CONECT O20 1 C1 CONECT C21 3 C22 O32 O33 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 O31 CONECT C24 3 C23 C25 N28 CONECT C25 3 C24 C26 O30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C1 C24 HN28 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 2 C21 HO32 CONECT O33 1 C21 CONECT O34 2 C14 HO34 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HO34 1 O34 END HET 840 58 HETSYN 840 2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydro HETSYN 2 840 xy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy HETSYN 3 840 -1a,3a-methanocyclopropa[a]naphthalen-7(1H)-yl]propanoy HETSYN 4 840 l}amino)benzoic acid HETNAM 840 Platensimycin A1 FORMUL 840 C24 H25 N1 O8 RESIDUE 842 67 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N3 O25 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C26 H4 CONECT C5 4 C4 C6 O35 H5 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C13 C14 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C16 N21 C24 CONECT N21 2 N20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 N20 C23 H24 CONECT O25 1 C2 CONECT C26 4 C4 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 F33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 F34 CONECT C32 3 C27 C31 H32 CONECT F33 1 C29 CONECT F34 1 C31 CONECT O35 2 C5 HO35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HO35 1 O35 END HET 842 67 HETNAM 842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1 HETNAM 2 842 H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide FORMUL 842 C27 H32 F2 N4 O2 RESIDUE 843 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O30 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C11 CONECT P7 4 O8 O9 O10 O30 CONECT O8 2 P7 H8 CONECT O9 1 P7 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 N15 H12 CONECT C13 3 C12 N14 O19 CONECT N14 3 C13 C20 H14 CONECT N15 3 C12 C16 H15 CONECT C16 3 N15 C17 O18 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C21 C26 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C54 C58 CONECT O29 1 C26 CONECT O30 2 C3 P7 CONECT C54 3 C28 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C63 CONECT C57 3 C56 C58 H57 CONECT C58 3 C28 C57 H58 CONECT C63 3 C56 C64 C68 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 H67 CONECT C68 3 C63 C67 H68 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 O8 xxCONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 843 75 HETSYN 843 RU81843 HETNAM 843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 843 YL]-O-PHOSPHONOTYROSINAMIDE FORMUL 843 C30 H34 N3 O7 P1 RESIDUE 844 57 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C10 CONECT C04 3 C03 O05 C07 CONECT O05 2 C04 C06 CONECT C06 4 O05 H061 H062 H063 CONECT C07 3 C04 C08 O29 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C11 CONECT C10 3 C03 C09 H10 CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 C11 N15 H16 CONECT C17 3 C13 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N23 3 C20 C24 C28 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 N23 C27 H281 H282 CONECT O29 2 C07 C30 CONECT C30 4 O29 H301 H302 H303 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H10 1 C10 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 844 57 HETNAM 844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}pip HETNAM 2 844 erazine FORMUL 844 C24 H27 N3 O3 RESIDUE 845 58 CONECT N1 3 C2 N5 C6 CONECT C2 3 N1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C15 CONECT N5 3 N1 C4 H5 CONECT C6 3 N1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C6 C10 H11 CONECT C12 3 C2 N24 O27 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 C19 H14 CONECT C15 4 C4 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 N14 C20 O21 CONECT C20 4 C19 N22 C23 H20 CONECT O21 1 C19 CONECT N22 3 C20 H221 H222 CONECT C23 4 C20 H231 H232 H233 CONECT N24 3 C12 N25 H24 CONECT N25 2 N24 C26 CONECT C26 3 N25 O27 C28 CONECT O27 2 C12 C26 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 N36 CONECT C33 3 C28 C32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 3 C32 C35 H36 CONECT H5 1 N5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H24 1 N24 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 N36 CONECT H34 1 C34 CONECT H35 1 C35 END HET 845 58 HETNAM 845 N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRI HETNAM 2 845 FLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE FORMUL 845 C24 H22 F3 N7 O2 RESIDUE 846 79 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71 H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N27 S29 CONECT C28 3 C29 N27 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 4 C7 C71 C72 H70 CONECT C71 4 C70 C72 H711 H712 CONECT C72 4 C70 C71 H721 H722 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N27 2 C27 C28 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT S29 2 C27 C29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT HN6 1 N26 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 846 79 HETSYN 846 INHIBITOR Q8467 OF DUPONT MERCK HETNAM 846 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXA HETNAM 2 846 HYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 846 DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE FORMUL 846 C34 H36 N4 O4 S1 RESIDUE 847 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' END HET 847 41 HETSYN 847 CRA_16847 HETNAM 847 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-B HETNAM 2 847 ROMO-4-OXIDOPHENYL)SUCCINATE FORMUL 847 C18 H13 Br1 N4 O5 2- RESIDUE 848 27 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 O8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 C10 N12 H11 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 END HET 848 27 HETNAM 848 2-(pyridin-3-ylmethoxy)aniline FORMUL 848 C12 H12 N2 O1 RESIDUE 849 56 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C4 C5 N7 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 F28 CONECT C10 3 C8 C21 C25 CONECT C11 4 C2 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 H201 H202 H203 CONECT C21 3 C10 C22 O26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C10 C24 H25 CONECT O26 2 C21 C27 CONECT C27 4 O26 H271 H272 H273 CONECT F28 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H25 1 C25 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 849 56 HETNAM 849 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPER HETNAM 2 849 IDIN-1-YL}-N-METHYLETHANAMINE FORMUL 849 C23 H28 F1 N3 O1 RESIDUE 84A 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT S7 4 C3 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 HN10 HN1A CONECT N11 3 C6 C12 N15 CONECT C12 3 N11 C13 C19 CONECT C13 3 C12 N14 H13 CONECT C14 4 FE1 C15 C18 H14 CONECT N14 2 C13 N15 CONECT C15 3 FE1 C14 C16 CONECT N15 2 N11 N14 CONECT C16 3 FE1 C15 C17 CONECT C17 3 FE1 C16 C18 CONECT C18 3 FE1 C14 C17 CONECT C19 4 FE1 C12 C20 C23 CONECT C20 3 FE1 C19 C21 CONECT C21 3 FE1 C20 C22 CONECT C22 3 FE1 C21 C23 CONECT C23 3 FE1 C19 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 END HET 84A 34 HETNAM 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid HETNAM 2 84A e FORMUL 84A C18 H8 Fe1 N4 O2 S1 RESIDUE 84T 56 CONECT O1P 2 P H1P CONECT P 4 O1P O2P N O5' CONECT O2P 1 P CONECT N 3 P C H CONECT C 3 N CA O CONECT CA 4 C CB OH HA CONECT CB 4 CA CG OHB HB CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT OHB 2 CB HHB CONECT OH 2 CA HH CONECT O 1 C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HC CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 HC1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 N6 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 xxCONECT H1P 1 O1P CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 OH CONECT HG 1 CG CONECT HHB 1 OHB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC1' 1 C1' END HET 84T 56 HETNAM 84T [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-y HETNAM 2 84T l]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoy HETNAM 3 84T l]phosphonamidic acid FORMUL 84T C16 H25 N6 O8 P1 RESIDUE 851 72 CONECT O16 1 C15 CONECT C15 3 O16 C8 N17 CONECT C8 4 C15 C9 N7 H8 CONECT C9 4 C8 C14 C10 H9 CONECT C14 4 C9 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C9 C11 H10 H10A CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C4 N2 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT N17 3 C15 C21 C18 CONECT C21 4 N17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 N17 C19 C22 H18 CONECT C22 3 C18 N26 S23 CONECT N26 2 C22 C25 CONECT C25 3 N26 C30 C24 CONECT C30 3 C25 C29 C31 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 S23 CONECT S23 2 C22 C24 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 END HET 851 72 HETNAM 851 N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benz HETNAM 2 851 othiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alan HETNAM 3 851 inamide FORMUL 851 C29 H36 N4 O2 S1 RESIDUE 852 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C40 CONECT C5 3 C4 C6 C37 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C16 H10 CONECT O11 1 C9 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C20 C22 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C22 4 N18 C23 H221 H222 CONECT C23 3 C22 C26 C30 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C16 C24 H251 H252 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O38 O39 CONECT O38 2 C37 H38 CONECT O39 1 C37 CONECT C40 4 C4 C41 C76 H40 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT C76 3 C40 O78 O79 CONECT O78 2 C76 H78 CONECT O79 1 C76 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 O38 CONECT H40 1 C40 CONECT H42 1 O42 CONECT H78 1 O78 END HET 852 81 HETSYN 852 RU85052 HETNAM 852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP HETNAM 2 852 AN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID FORMUL 852 C34 H35 N3 O9 RESIDUE 853 78 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 C68 CONECT C6 3 C1 C5 H6 CONECT C10 4 C1 C11 H101 H102 CONECT C11 4 C10 C14 N17 H11 CONECT C14 3 C11 N15 O16 CONECT N15 3 C14 C24 H15 CONECT O16 1 C14 CONECT N17 3 C11 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT C24 4 N15 C25 C39 H24 CONECT C25 3 C24 N26 O27 CONECT N26 3 C25 C28 C32 CONECT O27 1 C25 CONECT C28 4 N26 C29 H281 H282 CONECT C29 4 C28 C36 H291 H292 CONECT C32 4 N26 C33 H321 H322 CONECT C33 3 C32 C46 C50 CONECT C36 4 C29 C39 H361 H362 CONECT C39 4 C24 C36 H391 H392 CONECT C46 3 C33 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C33 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C5 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 4 C4 C72 H711 H712 CONECT C72 3 C71 O75 O76 CONECT O75 2 C72 H75 CONECT O76 1 C72 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H75 1 O75 END HET 853 78 HETSYN 853 RU85053 HETNAM 853 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 853 3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID FORMUL 853 C33 H35 N3 O7 RESIDUE 854 42 CONECT O3 1 S CONECT S 4 O3 O2 N C8 CONECT O2 1 S CONECT N 3 S C7 C3 CONECT C7 4 N C6 H1 H2 CONECT C6 4 C7 C5 H3 H4 CONECT C5 4 C6 C4 H5 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C3 4 N C4 C2 H9 CONECT C2 3 C3 O1 O CONECT O1 1 C2 CONECT O 2 C2 C1 CONECT C1 4 O C H10 H11 CONECT C 4 C1 H12 H13 H14 CONECT C8 4 S C9 H15 H16 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H17 CONECT C13 3 C14 C12 H18 CONECT C12 3 C13 C11 H19 CONECT C11 3 C12 C10 H20 CONECT C10 3 C9 C11 H21 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C10 END HET 854 42 HETNAM 854 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate FORMUL 854 C15 H21 N1 O4 S1 RESIDUE 855 39 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 N24 CONECT N9 2 C8 C10 CONECT C10 3 N9 C18 N5 CONECT C12 3 C17 C13 N5 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C18 3 C10 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 N24 CONECT N24 2 C8 C23 CONECT N5 3 C10 C12 H141 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H141 1 N5 CONECT H16 1 C16 END HET 855 39 HETNAM 855 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-ami HETNAM 2 855 ne FORMUL 855 C19 H15 N5 RESIDUE 857 62 CONECT C21 3 C24 C10 H21 CONECT C24 3 C21 C25 H24 CONECT C25 3 C24 C6 N2 CONECT C6 3 C25 C7 H6 CONECT C7 3 C6 C10 O3 CONECT C10 3 C21 C7 CL CONECT C11 3 N3 C12 C20 CONECT N3 2 C11 C9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 O1 CONECT C8 3 C13 C9 H8 CONECT C9 3 N3 C8 H9 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 O4 CONECT C17 3 C16 C1 H17 CONECT C1 3 C17 C18 H1 CONECT C18 3 C14 C1 O1 CONECT C19 3 N2 N4 O4 CONECT N2 3 C25 C19 HN2 CONECT N4 2 C15 C19 CONECT CL 1 C10 CONECT O1 2 C13 C18 CONECT O4 2 C16 C19 CONECT C20 3 C11 O2 N5 CONECT O2 1 C20 CONECT N5 3 C20 C22 HN5 CONECT C22 4 N5 H221 H222 H223 CONECT O3 2 C7 C23 CONECT C23 4 O3 C5 H231 H232 CONECT N1 3 C2 C5 C26 CONECT C2 4 N1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C23 N1 C4 H5 CONECT C26 4 N1 H261 H262 H263 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 857 62 HETNAM 857 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]metho HETNAM 2 857 xy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyrid HETNAM 3 857 ine-2-carboxamide FORMUL 857 C26 H26 Cl1 N5 O4 RESIDUE 858 145 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62A CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H18 H182 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT C58 3 C59 C60 O12 CONECT C59 3 C58 C62 H59 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 C63 H62 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 C66 H64 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 C68 H671 H672 CONECT C68 4 C67 H681 H682 H683 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT HO6 1 O6 CONECT HO10 1 O10 END HET 858 145 HETSYN 858 L-709,858 HETNAM 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN FORMUL 858 C53 H78 N2 O12 RESIDUE 859 39 CONECT C1 3 N2 N6 N14 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C1 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O21 CONECT C20 3 C15 C19 H20 CONECT O21 2 C19 HO21 CONECT C22 3 C9 N23 O24 CONECT N23 3 C22 H231 H232 CONECT O24 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H231 1 N23 CONECT H232 1 N23 END HET 859 39 HETNAM 859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZ HETNAM 2 859 AMIDE FORMUL 859 C17 H15 N5 O2 RESIDUE 85A 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O21 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C28 HN7 CONECT CL8 1 C5 CONECT C9 2 N10 C18 CONECT N10 1 C9 CONECT N11 3 C3 C12 H11 CONECT C12 3 N11 N13 O14 CONECT N13 3 C12 C15 H13 CONECT O14 1 C12 CONECT C15 3 N13 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 O25 CONECT C18 3 C9 C17 N19 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT O21 2 C2 C22 CONECT C22 4 O21 C26 H221 H222 CONECT C23 4 C24 C27 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C17 C24 CONECT C26 4 C22 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 C33 CONECT C33 3 N32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT H20 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H30 1 C30 END HET 85A 56 HETSYN 85A 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIO HETSYN 2 85A XA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1( HETSYN 3 85A 21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE HETNAM 85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,1 HETNAM 2 85A 2,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODI HETNAM 3 85A OXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE FORMUL 85A C23 H22 Cl1 N7 O3 RESIDUE 861 67 CONECT O6 1 S CONECT S 4 O6 O5 C18 N CONECT O5 1 S CONECT C18 4 S C19 H1 H2 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H3 CONECT C23 3 C24 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C22 C20 H6 CONECT C20 3 C19 C21 H7 CONECT N 3 S C17 C13 CONECT C17 4 N C16 H8 H9 CONECT C16 4 C17 C15 H10 H11 CONECT C15 4 C16 C14 H12 H13 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 N C14 C12 H16 CONECT C12 3 C13 O4 O3 CONECT O4 1 C12 CONECT O3 2 C12 C11 CONECT C11 4 O3 C10 H17 H18 CONECT C10 4 C11 C9 H19 H20 CONECT C9 4 C10 C3 H21 H22 CONECT C3 3 C9 C2 C4 CONECT C2 3 C3 C1 H23 CONECT C4 3 C3 C5 H24 CONECT C5 3 C4 O2 C6 CONECT O2 2 C5 C8 CONECT C8 4 O2 H25 H26 H27 CONECT C6 3 C5 O1 C1 CONECT O1 2 C6 C7 CONECT C7 4 O1 H28 H29 H30 CONECT C1 3 C2 C6 O CONECT O 2 C1 C CONECT C 4 O H31 H32 H33 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C2 CONECT H24 1 C4 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 C7 CONECT H29 1 C7 CONECT H30 1 C7 CONECT H31 1 C CONECT H32 1 C CONECT H33 1 C END HET 861 67 HETNAM 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl HETNAM 2 861 )piperidine-2-carboxylate FORMUL 861 C25 H33 N1 O7 S1 RESIDUE 864 60 CONECT C1 4 C2 C3 C15 H1 CONECT C2 3 C1 O13 O14 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT O13 2 C2 HO13 CONECT O14 1 C2 CONECT C15 4 C1 P24 H151 H152 CONECT P24 4 C15 C25 O34 O35 CONECT C25 4 P24 C26 N29 H25 CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT N29 3 C25 C30 HN29 CONECT C30 3 N29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 C33 CONECT C33 4 O32 C36 H331 H332 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT C36 3 C33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HO13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN29 1 N29 CONECT H331 1 C33 CONECT H332 1 C33 xxCONECT HO35 1 O35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET 864 60 HETNAM 864 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYL HETNAM 2 864 OXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL] HETNAM 3 864 PROPANOIC ACID FORMUL 864 C22 H29 N2 O6 P1 RESIDUE 866 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C3 C17 CONECT C3 4 N1 C4 H3 H3A CONECT C4 4 C3 O1 C5 C16 CONECT O1 2 C4 HO1 CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 HN2 CONECT C6 3 N2 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 N3 H8 CONECT N3 2 C8 N4 CONECT N4 3 N3 C9 C10 CONECT C9 3 C7 N4 N5 CONECT N5 3 C9 HN5 HN5A CONECT C10 3 N4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C4 F2 F3 F4 CONECT F2 1 C16 CONECT F3 1 C16 CONECT F4 1 C16 CONECT C17 3 N1 O3 C18 CONECT O3 1 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 CL1 C20 CONECT CL1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 CL2 CONECT CL2 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 866 58 HETNAM 866 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethy HETNAM 2 866 l)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-f HETNAM 3 866 luorophenyl)-1H-pyrazole-4-carboxamide FORMUL 866 C23 H21 Cl2 F4 N5 O3 RESIDUE 869 57 CONECT O30 2 C31 C29 CONECT C31 4 O30 H311 H312 H313 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C6 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 O30 C24 C28 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S11 CONECT C6 3 C26 C1 C5 CONECT C7 4 C1 H71 H72 H73 CONECT C9 3 C15 C18 C8 CONECT C15 3 C9 N16 O19 CONECT C18 3 C9 N17 H18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C18 N16 CONECT O19 2 C15 H19 CONECT C8 3 C2 C9 O10 CONECT O10 1 C8 CONECT S11 4 C5 O13 O12 C14 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C14 4 S11 H141 H142 H143 CONECT C20 4 N16 C21 C22 C23 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C20 H231 H232 H233 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 869 57 HETSYN 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULF HETSYN 2 869 ONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE HETNAM 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFO HETNAM 2 869 NYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE FORMUL 869 C23 H26 N2 O5 S1 RESIDUE 86A 62 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C36 H41 CONECT C36 3 C37 C41 C33 CONECT C33 4 C36 C24 H331 H332 CONECT C24 4 C33 C30 H241 H242 CONECT C30 3 C24 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C25 HN29 CONECT C25 4 N29 C26 P24 H25 CONECT C26 4 C25 C28 C27 H26 CONECT C28 4 C26 H281 H282 H283 CONECT C27 4 C26 H271 H272 H273 CONECT P24 4 C25 O34 O35 O23 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN29 1 N29 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 xxCONECT HO35 1 O35 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 86A 62 HETNAM 86A (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY HETNAM 2 86A {(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSP HETNAM 3 86A HORYL]OXY}ACETIC ACID FORMUL 86A C22 H29 N4 O6 P1 RESIDUE 870 45 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C C4 CL1 CONECT S 4 C4 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N N1 O3 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C7 C11 O3 CONECT O3 2 C6 C12 CONECT CL2 1 C2 CONECT CL1 1 C5 CONECT O4 2 C9 C13 CONECT C13 4 O4 H131 H132 H133 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C16 N2 CONECT C16 3 C19 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 C14 C17 H18 CONECT N2 3 C19 HN21 HN22 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN 1 N CONECT H8 1 C8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 870 45 HETNAM 870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5 HETNAM 2 870 -DICHLOROBENZENESULFONAMIDE FORMUL 870 C20 H15 Cl2 N3 O4 S1 RESIDUE 872 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F41 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O39 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 C42 H371 H372 CONECT O39 1 C29 CONECT F41 1 C6 CONECT C42 4 C37 F45 F46 F47 CONECT F45 1 C42 CONECT F46 1 C42 CONECT F47 1 C42 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 END HET 872 47 HETNAM 872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL] HETNAM 2 872 -3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE FORMUL 872 C17 H19 F6 N3 O2 RESIDUE 876 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 P26 CONECT C4 3 C3 C5 P69 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72A CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C27 C31 CONECT O25 1 C22 CONECT P26 4 C3 O73 O74 O75 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT C32 3 C29 C59 C63 CONECT C59 3 C32 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C32 C62 H63 CONECT P69 4 C4 O70 O71 O72 CONECT O70 2 P69 H70 CONECT O71 1 P69 CONECT O72 2 P69 H72 CONECT O73 1 P26 CONECT O74 2 P26 H74 CONECT O75 2 P26 H75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72A 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 xxCONECT H70 1 O70 xxCONECT H72 1 O72 xxCONECT H74 1 O74 xxCONECT H75 1 O75 END HET 876 79 HETSYN 876 RU83876 HETNAM 876 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 876 YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE FORMUL 876 C30 H35 N3 O9 P2 RESIDUE 877 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 BR CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 N13 O15 CONECT N13 3 C10 C14 HN13 CONECT C14 3 N13 N16 C20 CONECT O15 1 C10 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C19 C34 CONECT C19 3 C18 C20 N33 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT N33 3 C19 H331 H332 CONECT C34 2 C18 N1 CONECT O36 2 C17 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT BR 1 C6 CONECT N1 1 C34 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN13 1 N13 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 877 46 HETNAM 877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5 HETNAM 2 877 -DIMETHOXYPHENYL)ACETAMIDE FORMUL 877 C18 H19 Br1 N4 O4 RESIDUE 878 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 I19 CONECT C10 3 C4 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT I19 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H18 1 O18 END HET 878 22 HETSYN 878 NOVO NORDISK A/S COMPOUND HETNAM 878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID FORMUL 878 C9 H6 I1 N1 O5 RESIDUE 879 53 CONECT C1 3 C2 C4 H1 CONECT N1 2 C14 C16 CONECT O1 2 C19 C20 CONECT CL1 1 C21 CONECT C2 3 C1 C9 H2 CONECT N2 2 C15 C16 CONECT C3 3 C12 C13 H3 CONECT N3 2 C24 C25 CONECT C4 3 C1 C18 H4 CONECT N4 3 C22 C23 C26 CONECT C5 3 C7 C17 H5 CONECT N5 3 C25 HN5 HN5A CONECT C6 3 C8 C17 H6 CONECT C7 3 C5 C19 H7 CONECT C8 3 C6 C19 H8 CONECT C9 3 C2 C21 H9 CONECT C10 3 C11 C22 H10 CONECT C11 3 C10 C23 H11 CONECT C12 3 C3 C24 H12 CONECT C13 3 C3 C25 H13 CONECT C14 3 N1 C20 H14 CONECT C15 3 N2 C20 H15 CONECT C16 3 N1 N2 H16 CONECT C17 3 C5 C6 C22 CONECT C18 3 C4 C21 C23 CONECT C19 3 O1 C7 C8 CONECT C20 3 O1 C14 C15 CONECT C21 3 CL1 C9 C18 CONECT C22 3 N4 C10 C17 CONECT C23 3 N4 C11 C18 CONECT C24 3 N3 C12 C26 CONECT C25 3 N3 N5 C13 CONECT C26 4 N4 C24 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 879 53 HETNAM 879 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]- HETNAM 2 879 1H-pyrrol-1-yl}methyl)pyridin-2-amine FORMUL 879 C26 H20 Cl1 N5 O1 RESIDUE 87Y 42 CONECT N2 3 C3 C1 H2 CONECT C3 3 N2 O8 C7 CONECT O8 1 C3 CONECT C7 3 C3 N10 C6 CONECT N10 2 C7 C12 CONECT C12 3 N10 C15 C11 CONECT C15 4 C12 O16 H152 H151 CONECT O16 2 C15 H16 CONECT C11 4 C12 C14 C13 N9 CONECT C14 4 C11 C17 H142 H141 CONECT C13 4 C11 H133 H132 H131 CONECT N9 3 C11 C6 H9 CONECT C6 3 C7 N9 N4 CONECT N4 2 C6 C1 CONECT C1 3 N2 N4 N5 CONECT N5 3 C1 H52 H51 CONECT C17 4 C14 C18 H172 H171 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 N2 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H16 1 O16 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H9 1 N9 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 87Y 42 HETSYN 87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDR HETSYN 2 87Y O-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METH HETSYN 3 87Y YL-7-[2-PHENYLETHYL]-PTERIN HETNAM 87Y 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]- HETNAM 2 87Y PTERIN FORMUL 87Y C16 H19 N5 O2 RESIDUE 880 69 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 C16 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C35 CONECT C5 3 N1 C4 C36 CONECT C6 4 N1 C7 H061 H062 CONECT C7 4 C6 C10 H071 H072 CONECT C10 4 C7 H101 H102 H103 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C16 C20 H211 H212 CONECT C35 3 C4 C37 C41 CONECT C36 3 C5 C47 N51 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 CL45 CONECT C39 3 C38 C40 CL46 CONECT C40 3 C39 C41 H40 CONECT C41 3 C35 C40 H41 CONECT CL45 1 C38 CONECT CL46 1 C39 CONECT C47 3 C36 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 N49 N51 N54 CONECT N51 2 C36 C50 CONECT N54 3 C50 C55 H54 CONECT C55 4 N54 C56 C60 H55 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C55 C59 H601 H602 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 END HET 880 69 HETNAM 880 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL- HETNAM 2 880 3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE FORMUL 880 C27 H34 Cl2 N6 RESIDUE 881 89 CONECT NAA 3 CBJ HNAA HNAB CONECT NAB 3 CBK HNAC HNAD CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAF CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAC NBA HAG CONECT CAH 3 CAD NBB HAH CONECT CAI 3 CAE CBN HAI CONECT CAJ 3 CAF CBO HAJ CONECT CAK 3 CAO CBL HAK CONECT CAL 3 CAP CBM HAL CONECT CAM 3 CAN CBR HAM CONECT CAN 3 CAM CBS HAN CONECT CAO 3 CAK CBT HAO CONECT CAP 3 CAL CBU HAP CONECT CAQ 3 CBL CBP HAQ CONECT CAR 3 CBM CBQ HAR CONECT CAS 4 CAW NBC HAS HASA CONECT CAT 4 CAX NBC HAT HATA CONECT CAU 4 CAY NBD HAU HAUA CONECT CAV 4 CAZ NBD HAV HAVA CONECT CAW 4 CAS CBV HAW HAWA CONECT CAX 4 CAT CBV HAX HAXA CONECT CAY 4 CAU CBW HAY HAYA CONECT CAZ 4 CAV CBW HAZ HAZA CONECT NBA 2 CAG CBN CONECT NBB 2 CAH CBO CONECT NBC 3 CAS CAT HNBC CONECT NBD 3 CAU CAV HNBD CONECT NBE 2 CBJ CBL CONECT NBF 2 CBK CBM CONECT OBG 2 CBP CBV CONECT OBH 2 CBQ CBW CONECT OBI 2 CBR CBS CONECT CBJ 3 NAA NBE CBN CONECT CBK 3 NAB NBF CBO CONECT CBL 3 CAK CAQ NBE CONECT CBM 3 CAL CAR NBF CONECT CBN 3 CAI NBA CBJ CONECT CBO 3 CAJ NBB CBK CONECT CBP 3 CAQ OBG CBT CONECT CBQ 3 CAR OBH CBU CONECT CBR 3 CAM OBI CBT CONECT CBS 3 CAN OBI CBU CONECT CBT 3 CAO CBP CBR CONECT CBU 3 CAP CBQ CBS CONECT CBV 4 CAW CAX OBG HBV CONECT CBW 4 CAY CAZ OBH HBW CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBC 1 NBC CONECT HNBD 1 NBD CONECT HBV 1 CBV CONECT HBW 1 CBW END HET 881 89 HETSYN 881 DB1880 HETNAM 881 N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene- HETNAM 2 881 4,1-diyl]}dipyridine-2-carboximidamide FORMUL 881 C38 H40 N8 O3 RESIDUE 882 76 CONECT N1 3 C4 C6 C2 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C27 C1 CONECT C6 4 N1 C13 C14 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C10 4 C11 C9 H101 H102 CONECT C13 4 C6 H131 H132 H133 CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT C28 3 C22 F2 C19 CONECT O7 2 C36 HO7 CONECT C36 3 O7 O6 C35 CONECT O6 1 C36 CONECT C35 4 C36 C11 H351 H352 CONECT C11 4 C10 C35 O3 H11 CONECT O3 2 C11 HO3 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C14 4 C6 H141 H142 H143 CONECT C2 3 N1 C1 C3 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT F2 1 C28 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H29 1 C29 END HET 882 76 HETNAM 882 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)- HETNAM 2 882 1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID FORMUL 882 C33 H34 F2 N2 O5 RESIDUE 885 35 CONECT C1 4 C2 H11A H12 H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 CL CONECT CL 1 C7 CONECT N1 3 C5 HN11 HN12 CONECT S1 4 C4 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C8 C11 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N2 C10 C12 H11 CONECT C12 3 C11 O3 O4 CONECT O3 2 C12 HO3 CONECT O4 1 C12 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 END HET 885 35 HETSYN 885 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE- HETSYN 2 885 2-CARBOXYLIC ACID HETNAM 885 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE FORMUL 885 C12 H15 Cl1 N2 O4 S1 RESIDUE 886 67 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 H21 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 N1 H41 CONECT C5 3 C4 O1 O2 CONECT O1 1 C5 CONECT O2 2 C5 H21O CONECT N1 3 C4 S1 H1N1 CONECT S1 4 N1 O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 H111 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C12 C16 H171 CONECT C18 4 C15 O5 H181 H182 CONECT O5 2 C18 C19 CONECT C19 3 O5 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT C25 3 C22 O6 C26 CONECT O6 1 C25 CONECT C26 4 C25 C27 C28 H261 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H21O 1 O2 CONECT H1N1 1 N1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 886 67 HETNAM 886 N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfo HETNAM 2 886 nyl)-D-valine FORMUL 886 C28 H31 N1 O6 S1 RESIDUE 887 53 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C4 C12 C42 CONECT O17 2 C1 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 N21 C29 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C26 3 C19 C27 H26 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 O33 CONECT C29 3 C20 C28 H29 CONECT O32 2 C27 C38 CONECT O33 2 C28 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C38 4 O32 H381 H382 H383 CONECT C42 3 C13 N43 O45 CONECT N43 3 C42 C44 H43 CONECT C44 4 N43 C46 C47 H44 CONECT O45 1 C42 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C44 C46 H471 H472 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 END HET 887 53 HETNAM 887 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphth HETNAM 2 887 alene-1-carboxamide FORMUL 887 C25 H22 N2 O4 RESIDUE 888 50 CONECT C1 3 C2 C6 N14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S11 CONECT S11 4 C6 N12 O46 O47 CONECT N12 2 S11 C13 CONECT C13 3 N12 N14 C15 CONECT N14 3 C1 C13 H211 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 O29 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 C24 CONECT N19 3 C18 C20 C31 CONECT C20 3 C15 N19 O30 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O29 2 C16 H212 CONECT O30 1 C20 CONECT C31 4 N19 C32 H311 H312 CONECT C32 4 C31 C35 H321 H322 CONECT C35 4 C32 C38 C7 H35 CONECT C38 4 C35 H381 H382 H383 CONECT O46 1 S11 CONECT O47 1 S11 CONECT C7 4 C35 H71 H72 H73 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H211 1 N14 CONECT H212 1 O29 END HET 888 50 HETNAM 888 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy HETNAM 2 888 -1-(3-methylbutyl)quinolin-2(1H)-one FORMUL 888 C21 H21 N3 O4 S1 RESIDUE 889 57 CONECT O26 1 C25 CONECT C25 3 O26 C14 N24 CONECT C14 4 C25 C20 C15 H14 CONECT C20 4 C14 C19 H201 H202 CONECT C19 4 C20 N17 H191 H192 CONECT N17 3 C19 C18 C16 CONECT C18 4 N17 H181 H182 H183 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N24 3 C25 C1 C21 CONECT C1 4 N24 C2 H11C H12C CONECT C21 4 N24 C22 C23 C3 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C3 3 C21 N4 C2 CONECT N4 3 C3 N5 H4 CONECT N5 2 N4 C6 CONECT C6 3 N5 C2 N7 CONECT C2 3 C1 C3 C6 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O13 C9 CONECT O13 1 C8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 889 57 HETNAM 889 N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1, HETNAM 2 889 4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUT HETNAM 3 889 ANAMIDE FORMUL 889 C19 H31 N5 O2 RESIDUE 88A 55 CONECT O2 1 S CONECT S 4 O2 O1 C1 C21 CONECT O1 1 S CONECT C1 4 S H11C H12C H13C CONECT C21 3 S C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C2 CONECT C2 3 C18 C6 C3 CONECT C6 3 C2 N3 N1 CONECT N3 2 C6 C7 CONECT C7 3 N3 N2 N4 CONECT N2 2 C7 N1 CONECT N1 3 C6 N2 C5 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 C3 HB CONECT C3 3 C2 C4 H3 CONECT N4 3 C7 C8 H4 CONECT C8 3 N4 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 N5 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N5 3 C11 C17 C14 CONECT C17 4 N5 C16 H171 H172 CONECT C16 4 C17 O3 H161 H162 CONECT O3 2 C16 C15 CONECT C15 4 O3 C14 H151 H152 CONECT C14 4 N5 C15 H141 H142 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H5 1 C5 CONECT HB 1 C4 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88A 55 HETSYN 88A [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyr HETSYN 2 88A idin-2-yl]-(4-morpholin-4-yl-phenyl)-amine HETNAM 88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[ HETNAM 2 88A 1,2,4]triazolo[1,5-a]pyridin-2-amine FORMUL 88A C23 H23 N5 O3 S1 RESIDUE 88N 62 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 C19 N16 O18 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C21 C19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H16 1 N16 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88N 62 HETNAM 88N {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO HETNAM 2 88N PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID FORMUL 88N C25 H27 N3 O6 S1 RESIDUE 88Q 40 CONECT O5 2 C11 H5 CONECT C11 4 O5 C10 H111 H112 CONECT C10 4 C11 C9 O4 C12 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT O4 2 C10 H4 CONECT C12 4 C10 O6 H121 H122 CONECT O6 2 C12 C7 CONECT C7 4 C8 O6 C5 H7 CONECT C5 4 C7 O3 C4 HA CONECT O3 2 C5 C6 CONECT C6 4 O3 C2 H61C H62C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C6 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 4 C2 O1 H11C H12C CONECT O1 2 C1 H1 CONECT H5 1 O5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 O4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT HA 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 O1 END HET 88Q 40 HETNAM 88Q 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydrox HETNAM 2 88Q ymethyl)-L-manno-decitol FORMUL 88Q C12 H22 O6 RESIDUE 88R 32 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT C16 3 C12 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H15 1 O15 CONECT H18 1 O18 END HET 88R 32 HETNAM 88R 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID FORMUL 88R C12 H14 O6 RESIDUE 88S 33 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 N19 N16 O18 CONECT C1 4 C2 H11C H12C H13C CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N3 2 C4 C2 CONECT N19 3 C17 H191 H192 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT S10 2 C9 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H16 1 N16 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88S 33 HETNAM 88S N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE FORMUL 88S C12 H14 N4 O2 S1 RESIDUE 88V 61 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C17 3 N19 N16 O18 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C20 4 C21 N19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N19 3 C17 C20 H19 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O18 1 C17 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H19 1 N19 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88V 61 HETNAM 88V (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OX HETNAM 2 88V OPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID FORMUL 88V C24 H26 N4 O6 S1 RESIDUE 88W 39 CONECT C1 4 C2 H11C H12C H13C CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C2 4 C1 N3 H21 H22 CONECT C17 3 C12 C16 H17 CONECT C15 3 C14 C16 N20 CONECT C12 3 C13 C17 N11 CONECT C16 3 C17 C15 S18 CONECT C19 3 C21 N20 S18 CONECT C9 3 C8 N11 O10 CONECT C4 3 N3 N6 O5 CONECT C21 4 C19 H211 H212 H213 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 N6 H71C H72C CONECT N20 2 C15 C19 CONECT N3 3 C2 C4 H3 CONECT N11 3 C12 C9 H11 CONECT N6 3 C4 C7 H6 CONECT O10 1 C9 CONECT O5 1 C4 CONECT S18 2 C16 C19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 N6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H3 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 88W 39 HETSYN 88W 3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6- HETNAM 88W N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl HETNAM 2 88W )-beta-alaninamide FORMUL 88W C14 H18 N4 O2 S1 RESIDUE 88X 33 CONECT CAA 3 CAB NAD OAJ CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB NAF CAN CONECT NAD 2 CAA CAE CONECT CAE 3 NAD NAF NAI CONECT NAF 3 CAC CAE CAG CONECT CAG 3 NAF CAH HAG CONECT CAH 3 CAG NAI CAK CONECT NAI 3 CAE CAH HNAI CONECT OAJ 1 CAA CONECT CAK 3 CAH CAL OAM CONECT CAL 3 CAK CAP CAT CONECT OAM 1 CAK CONECT CAN 4 CAC CAO H1AN H2AN CONECT CAO 4 CAN H1AO H2AO H3AO CONECT CAP 3 CAL CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAL CAS HAT CONECT HAB 1 CAB CONECT HAG 1 CAG CONECT HNAI 1 NAI CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AO 1 CAO CONECT H2AO 1 CAO CONECT H3AO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET 88X 33 HETNAM 88X 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H) HETNAM 2 88X -one FORMUL 88X C15 H13 N3 O2 RESIDUE 88Z 80 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 O13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 O14 CONECT O11 2 C1 C12 CONECT C12 4 O11 H12 H12A H12B CONECT O13 2 C2 C23 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT N22 3 C18 C32 HN22 CONECT C23 4 O13 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 4 N26 C30 H31 H31A CONECT C32 3 N22 C33 O36 CONECT C33 4 C32 C34 C45 C46 CONECT C34 3 C33 N35 O37 CONECT N35 3 C34 C38 HN35 CONECT O36 1 C32 CONECT O37 1 C34 CONECT C38 3 N35 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 F44 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT F44 1 C41 CONECT C45 4 C33 C46 H45 H45A CONECT C46 4 C33 C45 H46 H46A CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN35 1 N35 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 END HET 88Z 80 HETNAM 88Z N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)qu HETNAM 2 88Z inolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane HETNAM 3 88Z -1,1-dicarboxamide FORMUL 88Z C34 H34 F2 N4 O6 RESIDUE 891 47 CONECT C16 3 N15 N17 N19 CONECT C13 3 C11 C12 C14 CONECT C11 3 C13 C10 H11 CONECT C12 3 C13 N8 N17 CONECT C10 3 C11 O20 C9 CONECT C1 4 C2 C3 N19 H1 CONECT C2 4 C1 H2 H2A H2B CONECT C5 4 S4 H5 H5A H5B CONECT N8 3 C12 C9 C22 CONECT C3 4 C1 S4 H3 H3A CONECT F29 1 C25 CONECT C25 3 F29 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 F28 C21 CONECT F28 1 C27 CONECT C21 3 C23 C27 O20 CONECT O20 2 C10 C21 CONECT C9 3 C10 N8 O18 CONECT O18 1 C9 CONECT C14 3 C13 N15 H14 CONECT N15 2 C16 C14 CONECT N17 2 C16 C12 CONECT C22 4 N8 H22 H22A H22B CONECT N19 3 C16 C1 HN19 CONECT S4 4 C5 C3 O6 O7 CONECT O6 1 S4 CONECT O7 1 S4 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN19 1 N19 END HET 891 47 HETNAM 891 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(m HETNAM 2 891 ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)- HETNAM 3 891 one FORMUL 891 C18 H18 F2 N4 O4 S1 RESIDUE 892 54 CONECT BR22 1 C13 CONECT C13 3BR22 C14 C12 CONECT C14 3 C13 O20 C15 CONECT O20 2 C14 H20 CONECT C15 3 C14 BR21 C16 CONECT BR21 1 C15 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C03 CONECT C03 3 C11 O19 C9 CONECT O19 1 C03 CONECT C9 3 C03 C8 C5 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C8 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 S01 CONECT C1 3 C6 C2 H1 CONECT S01 4 C2 O01 O02 N01 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N01 3 S01 C02 H01 CONECT C02 3 N01 C01 C04 CONECT C01 3 C02 C05 H2 CONECT C04 3 C02 C07 H04 CONECT C07 3 C04 C06 H07 CONECT C06 3 C07 C05 S02 CONECT C05 3 C01 C06 H05 CONECT S02 4 C06 O05 O03 N02 CONECT O05 1 S02 CONECT O03 1 S02 CONECT N02 3 S02 H021 H022 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H01 1 N01 CONECT H2 1 C01 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H05 1 C05 CONECT H021 1 N02 CONECT H022 1 N02 END HET 892 54 HETNAM 892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 892 SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE FORMUL 892 C23 H18 Br2 N2 O7 S2 RESIDUE 893 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 N1 H91 H92 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C14 O1 CONECT C14 3 C8 N16 C20 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C19 C34 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C34 2 C18 N35 CONECT N35 1 C34 CONECT O36 2 C17 C37 CONECT C37 4 O36 C7 H371 H372 CONECT C7 4 C37 H71 H72 H73 CONECT O1 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 893 44 HETSYN 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5 HETSYN 2 893 -CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBO HETSYN 3 893 XAMIDE HETNAM 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARB HETNAM 2 893 OXAMIDE FORMUL 893 C18 H19 N3 O4 RESIDUE 894 52 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 4 C4 C6 H9C1 H9C2 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 4 C9 S1 H6C1 H6C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET 894 52 HETNAM 894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 894 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFON HETNAM 3 894 AMIDE FORMUL 894 C17 H24 Cl1 N3 O5 S2 RESIDUE 895 50 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C6 H9 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 3 C9 S1 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H9 1 C9 END HET 895 50 HETNAM 895 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 895 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFON HETNAM 3 895 AMIDE FORMUL 895 C17 H22 Cl1 N3 O5 S2 RESIDUE 896 55 CONECT O2 1 C21 CONECT C21 3 O2 N2 C17 CONECT N2 3 C21 C6 C22 CONECT C6 4 N2 C5 H6C1 H6C2 CONECT C5 4 C6 H5C1 H5C2 H5C3 CONECT C22 4 N2 C24 C23 H22 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C17 3 C21 C16 C18 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C15 O3 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C20 C18 CONECT C20 4 C19 H201 H202 H203 CONECT C18 3 C17 C19 H18 CONECT O3 2 C14 C1 CONECT C1 4 O3 C7 H1C1 H1C2 CONECT C7 4 C1 C8 N3 H7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N3 3 C7 C9 H3 CONECT C9 3 N3 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 2 C11 C12 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H22 1 C22 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET 896 55 HETNAM 896 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAM HETNAM 2 896 INO)PROPYL]OXY}BENZAMIDE FORMUL 896 C21 H29 N3 O2 RESIDUE 897 71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C7 4 C8 N3 C1 H7 CONECT N3 3 C7 C9 H3 CONECT C9 3 N3 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 2 C11 C12 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT C1 4 C7 O3 H1C1 H1C2 CONECT O3 2 C1 C14 CONECT C14 3 O3 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C20 C18 CONECT C20 4 C19 H201 H202 H203 CONECT C18 3 C19 C17 H18 CONECT C16 3 C14 C17 H16 CONECT C17 3 C18 C16 C21 CONECT C21 3 C17 O2 N2 CONECT O2 1 C21 CONECT N2 3 C21 C22 C6 CONECT C22 4 N2 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C6 4 N2 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 C3 H1 CONECT C3 4 N1 C25 C26 C2 CONECT C25 4 C3 H251 H252 H253 CONECT C26 4 C3 H261 H262 H263 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7 1 C7 CONECT H3 1 N3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 N1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 897 71 HETNAM 897 N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHY HETNAM 2 897 L-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE FORMUL 897 C26 H38 N4 O3 RESIDUE 898 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT S2 2 C1 C4 CONECT C4 3 C3 S2 C5 CONECT C5 3 C4 C6 H51C CONECT C6 3 C5 S1 H61C CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C50 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C50 3 C12 O3 N2 CONECT O3 1 C50 CONECT N2 3 C14 C50 C15 CONECT C15 3 N2 C21 C22 CONECT C21 3 C15 F1 C24 CONECT F1 1 C21 CONECT C22 3 C15 C26 H22 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C24 C28 CONECT C24 3 C21 C27 H24 CONECT C28 4 C27 C8 N3 H28 CONECT C8 4 C28 H81C H82C H83C CONECT N3 3 C28 C9 C7 CONECT C9 4 N3 H91C H92C H93C CONECT C7 4 N3 H71C H72C H73C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H61C 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET 898 53 HETNAM 898 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIM HETNAM 2 898 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL] HETNAM 3 898 ETHENESULFONAMIDE FORMUL 898 C20 H23 Cl1 F1 N3 O3 S2 RESIDUE 89I 54 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C41 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N6 N52 CONECT N6 2 C1 C5 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N43 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C18 3 N19 C23 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 N32 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C42 CONECT C27 4 C28 N32 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C20 C27 C31 CONECT C41 2 C3 C42 CONECT C42 2 C23 C41 CONECT N43 3 C11 C44 C48 CONECT C44 4 N43 H441 H442 H443 CONECT C48 4 N43 H481 H482 H483 CONECT N52 3 C5 H521 H522 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H521 1 N52 CONECT H522 1 N52 END HET 89I 54 HETNAM 89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN HETNAM 2 89I -3-YL)ETHYNYL]PYRIMIDIN-4-AMINE FORMUL 89I C23 H24 N6 O1 RESIDUE 89P 59 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT C7 3 N6 C8 C30 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C17 C25 H26 CONECT C27 3 C22 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 3 C7 C31 C36 CONECT C31 3 C30 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C30 C35 CL37 CONECT CL37 1 C36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO29 1 O29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 89P 59 HETNAM 89P 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol HETNAM 2 89P -4-yl]methoxy}phenyl)quinoline-2-carboxylic acid FORMUL 89P C29 H22 Cl2 N2 O4 RESIDUE 8AC 28 CONECT NAA 3 CAD HNAA HNAB CONECT OAB 1 CAK CONECT OAC 2 CAK HOAC CONECT CAD 4 NAA CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 OAB OAC CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 8AC 28 HETSYN 8AC 8-aminocaprylic acid HETNAM 8AC 8-aminooctanoic acid FORMUL 8AC C8 H17 N1 O2 RESIDUE 8AD 49 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N9 3 C9 H9A H9B CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT ND2 3 CD5 CD7 CD8 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 ND2 CD4 HD51 HD52 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9A 1 N9 CONECT H9B 1 N9 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET 8AD 49 HETNAM 8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMID HETNAM 2 8AD E FORMUL 8AD C20 H24 N4 O1 RESIDUE 8AG 68 CONECT P 4 O2P O1P O3P O5' CONECT O2P 1 P CONECT O1P 2 P H1P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3A CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21N H22N CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 4 N9 N7 N29 H88 CONECT N29 3 C8 C30 C32 CONECT C30 3 N29 C45 O44 CONECT C45 4 C30 H451 H452 H453 CONECT O44 1 C30 CONECT C32 3 N29 C31 C33 CONECT C31 3 C32 C36 H31 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 C1 CONECT C34 3 C35 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C1 3 C35 C39 HA CONECT C39 3 C1 C38 C43 CONECT C38 3 C39 C37 C40 CONECT C37 3 C34 C38 H37 CONECT C43 3 C39 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C40 3 C38 C41 H40 CONECT C41 3 C42 C40 H41 xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT HA 1 C1 CONECT H37 1 C37 CONECT H43 1 C43 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H3A 1 O3' CONECT H41 1 C41 CONECT H88 1 C8 xxCONECT H3P 1 O3P END HET 8AG 68 HETNAM 8AG 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(D HETNAM 2 8AG IHYDROGEN PHOSPHATE) FORMUL 8AG C26 H27 N6 O8 P1 RESIDUE 8AN 38 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' HN3' HN3A xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT HN3A 1 N3' END HET 8AN 38 HETNAM 8AN 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate) FORMUL 8AN C10 H15 N6 O6 P1 RESIDUE 8AP 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 8AP 28 HETNAM 8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE FORMUL 8AP C12 H13 N3 RESIDUE 8AR 6 CONECT AS 4 O1 O2 O3 O4 CONECT O1 1 AS CONECT O2 2 AS HO2 CONECT O3 1 AS CONECT O4 1 AS CONECT HO2 1 O2 END HET 8AR 6 HETNAM 8AR hydrogen arsenate FORMUL 8AR As1 H1 O4 2- RESIDUE 8AW 70 CONECT O06 1 C05 CONECT C05 3 O06 C03 N07 CONECT C03 4 C05 C02 C04 H1 CONECT C02 4 C03 C01 H2 H3 CONECT C01 4 C02 H4 H5 H6 CONECT C04 4 C03 H7 H8 H9 CONECT N07 3 C05 C08 H10 CONECT C08 4 N07 C29 C09 H11 CONECT C29 4 C08 C30 H12 H13 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H14 CONECT C32 3 C31 C33 H15 CONECT C33 3 C32 C34 H16 CONECT C34 3 C33 C35 H17 CONECT C35 3 C30 C34 H18 CONECT C09 4 C08 C10 H19 H20 CONECT C10 4 C09 C11 H21 H22 CONECT C11 4 C10 C12 N19 H23 CONECT C12 4 C11 C13 H24 H25 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H26 CONECT C15 3 C14 C16 H27 CONECT C16 3 C15 C17 H28 CONECT C17 3 C16 C18 H29 CONECT C18 3 C13 C17 H30 CONECT N19 3 C11 C20 H31 CONECT C20 3 N19 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H32 H33 CONECT C24 3 C23 C25 S28 CONECT C25 3 C24 N26 H34 CONECT N26 2 C25 C27 CONECT C27 3 N26 S28 H35 CONECT S28 2 C24 C27 CONECT H1 1 C03 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 N07 CONECT H11 1 C08 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C33 CONECT H17 1 C34 CONECT H18 1 C35 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C18 CONECT H31 1 N19 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C25 CONECT H35 1 C27 END HET 8AW 70 HETNAM 8AW 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutano HETNAM 2 8AW yl]amino}-1,6-diphenylhexan-2-yl]carbamate FORMUL 8AW C28 H35 N3 O3 S1 RESIDUE 8AX 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL23 C24 CONECT CL23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8AX 56 HETNAM 8AX 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl HETNAM 2 8AX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 8AX -amine FORMUL 8AX C21 H27 Cl1 F2 N4 O1 RESIDUE 8BA 38 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H1 H2 CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' C1' H6 H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 BR CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H9 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT OP1 2 P H10 CONECT OP2 2 P H11 CONECT N6 3 C6 H12 H13 CONECT BR 1 C8 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C1' CONECT H9 1 C2 xxCONECT H10 1 OP1 xxCONECT H11 1 OP2 CONECT H12 1 N6 CONECT H13 1 N6 CONECT OP3 2 P H15 CONECT H14 1 P xxCONECT H15 1 OP3 END HET 8BA 38 HETNAM 8BA 8-bromo-deoxyadenosine-5'-monophosphate FORMUL 8BA C10 H15 Br1 N5 O6 P1 RESIDUE 8BB 32 CONECT N 3 CA HN H2 CONECT N1 3 CA C88 HN1 CONECT CA 3 N N1 CB CONECT CB 3 CA SG HB CONECT SG 2 CB HSG CONECT C88 3 N1 O89 C94 CONECT O89 1 C88 CONECT C90 4 C91 C95 H90 H90A CONECT C91 4 C90 C92 C96 H91 CONECT C92 4 C91 C93 H92 H92A CONECT C93 4 C92 C94 H93 H93A CONECT C94 4 C88 C93 C95 H94 CONECT C95 4 C90 C94 H95 H95A CONECT C96 3 C91 O97 O98 CONECT O97 1 C96 CONECT O98 2 C96 HO98 CONECT HN 1 N CONECT H2 1 N CONECT HN1 1 N1 CONECT HB 1 CB CONECT HSG 1 SG CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H92A 1 C92 CONECT H93 1 C93 CONECT H93A 1 C93 CONECT H94 1 C94 CONECT H95 1 C95 CONECT H95A 1 C95 CONECT HO98 1 O98 END HET 8BB 32 HETNAM 8BB trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclo HETNAM 2 8BB hexanecarboxylic acid FORMUL 8BB C10 H16 N2 O3 S1 RESIDUE 8BD 29 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAL 2 CAA CAP CONECT CAP 3 OAL CAH CAO CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAP CAG CAD CONECT CAD 3 CAO NAK HAD CONECT NAK 2 CAD OAM CONECT OAM 2 NAK CAI CONECT CAI 4 OAM CAJ HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAN 3 CAJ OAC OAB CONECT OAC 2 CAN HOAC CONECT OAB 1 CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAC 1 OAC END HET 8BD 29 HETSYN 8BD (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid HETNAM 8BD 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propan HETNAM 2 8BD oic acid FORMUL 8BD C11 H13 N1 O4 RESIDUE 8BR 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 8BR 37 HETNAM 8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 8BR C10 H13 Br1 N5 O7 P1 RESIDUE 8BX 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 CL22 C23 CONECT CL22 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8BX 56 HETNAM 8BX 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl HETNAM 2 8BX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 8BX -amine FORMUL 8BX C21 H27 Cl1 F2 N4 O1 RESIDUE 8C5 70 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 N03 CONECT N03 3 O02 C04 HN03 CONECT C04 3 N03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C15 CONECT C07 3 C06 N08 H07 CONECT N08 3 C07 C09 C31 CONECT C09 3 N08 N10 C14 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 N17 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 3 C06 C14 O16 CONECT O16 1 C15 CONECT N17 3 C11 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 C30 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 N26 C29 H30 H30A CONECT C31 4 N08 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C31 C35 H36 H36A CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN03 1 N03 CONECT H07 1 C07 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35A 1 C35 CONECT H36A 1 C36 END HET 8C5 70 HETNAM 8C5 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylet HETNAM 2 8C5 hyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6- HETNAM 3 8C5 carboxamide FORMUL 8C5 C27 H34 N6 O3 RESIDUE 8CA 42 CONECT O1 1 C7 CONECT C7 3 O1 O2 C1 CONECT O2 2 C7 HO2 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 C13 C9 CONECT C13 4 C8 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 3 C8 C10 N1 CONECT N1 3 C9 C6 C20 CONECT C6 3 C1 C5 N1 CONECT C20 4 N1 C19 H20 H20A CONECT C19 3 C20 C18 C14 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 H14 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET 8CA 42 HETNAM 8CA 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic a HETNAM 2 8CA cid FORMUL 8CA C20 H19 N1 O2 RESIDUE 8CL 12 CONECT CL6 1 C1 CONECT C1 3 CL6 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 8CL 12 HETNAM 8CL chlorobenzene FORMUL 8CL C6 H5 Cl1 RESIDUE 8CM 18 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A O8 CONECT C1A 3 C8 C4A O1 CONECT C4A 3 C5 C1A C4 CONECT C4 3 C4A C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O1 O2 CONECT O1 2 C1A C2 CONECT O2 1 C2 CONECT O8 2 C8 HO8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO8 1 O8 END HET 8CM 18 HETSYN 8CM 8-HYDROXY-2H-CHROMENE-2-ONE HETNAM 8CM 8-HYDROXYCOUMARIN FORMUL 8CM C9 H6 O3 RESIDUE 8CS 35 CONECT O4' 1 C4' CONECT C4' 3 O4' C4A N3' CONECT C4A 3 C4' N5' C4B CONECT N5' 3 C4A C6' HN5' CONECT N3' 3 C4' C2' HN3' CONECT C2' 3 N3' N2' N1' CONECT N2' 3 C2' H2'1 H2'2 CONECT N1' 2 C2' C4B CONECT C4B 3 C4A N1' N8' CONECT N8' 3 C4B C7 HN8' CONECT C7 4 N8' C6' O9' H7 CONECT C6' 4 N5' C7 C7' H6' CONECT C7' 3 C6' O10 C8' CONECT O10 1 C7' CONECT C8' 4 C7' O3 C9' H8' CONECT O3 2 C8' P CONECT O9' 2 C7 C9' CONECT C9' 4 C8' O9' C10 H9' CONECT C10 4 C9' O1 H101 H102 CONECT O1 2 C10 P CONECT P 4 O3 O1 O2 O4 CONECT O2 1 P CONECT O4 2 P HO4 CONECT HN3' 1 N3' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H7 1 C7 CONECT H6' 1 C6' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 xxCONECT HO4 1 O4 CONECT HN5' 1 N5' CONECT HN8' 1 N8' END HET 8CS 35 HETNAM 8CS (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A HETNAM 2 8CS ,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[ HETNAM 3 8CS 3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE FORMUL 8CS C10 H12 N5 O7 P1 RESIDUE 8CX 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 C11 H4 CONECT F5 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 8CX 56 HETNAM 8CX 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethy HETNAM 2 8CX l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin- HETNAM 3 8CX 2-amine FORMUL 8CX C21 H28 F2 N4 O1 RESIDUE 8DA 34 CONECT O19 2 C5' H19 CONECT C5' 4 O19 C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 N7 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O18 CONECT O18 1 C8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 4 N3 N1 H21 H22 CONECT H19 1 O19 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 END HET 8DA 34 HETNAM 8DA 8-OXODEOXYADENOSINE FORMUL 8DA C10 H15 N5 O4 RESIDUE 8DD 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8DD 42 HETNAM 8DD 8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate FORMUL 8DD C10 H15 N5 O10 P2 RESIDUE 8DG 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 xxCONECT HOG2 1 O2G xxCONECT H3G 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 8DG 48 HETNAM 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL 8DG C10 H16 N5 O14 P3 RESIDUE 8DR 51 CONECT C 3 O CA OXT CONECT N 3 CA CAY HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT OAD 1 CAY CONECT OAE 1 SBF CONECT OAF 1 SBF CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK SAV HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CAZ HAK CONECT CAL 3 CAH CBC HAL CONECT NAP 2 SAU CBC CONECT NAQ 2 SAU CBD CONECT NAT 3 CAZ SBF HNAT CONECT SAU 2 NAP NAQ CONECT SAV 2 CAI CBB CONECT CAY 3 N OAD CBB CONECT CAZ 3 CAK NAT CBB CONECT CBA 3 CAJ CBD SBF CONECT CBB 3 SAV CAY CAZ CONECT CBC 3 CAL NAP CBD CONECT CBD 3 NAQ CBA CBC CONECT SBF 4 OAE OAF NAT CBA CONECT NH1 3 CZ HNH1 HNHA CONECT NH2 2 CZ HNH2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAT 1 NAT CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT HOXT 1 OXT END HET 8DR 51 HETSYN 8DR (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thi HETSYN 2 8DR ophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic a HETSYN 3 8DR cid HETNAM 8DR (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thio HETNAM 2 8DR phene-2-carboxamido)-5-guanidinopentanoic acid FORMUL 8DR C17 H19 N7 O5 S3 RESIDUE 8DX 36 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CAS HB HBA CONECT CAS 4 CB CAJ CAN OAL CONECT CAJ 4 CAS CAQ HAJ HAJA CONECT CAN 3 CAS OAC OAE CONECT OAC 2 CAN HOAC CONECT OAE 1 CAN CONECT OAL 2 CAS CAR CONECT CAR 4 OAL CAQ CAH HAR CONECT CAQ 4 CAJ CAR OAK HAQ CONECT CAH 4 CAR CAP HAH HAHA CONECT CAP 4 CAH OAF CAG HAP CONECT OAF 2 CAP HOAF CONECT CAG 4 CAP OAK HAG HAGA CONECT OAK 2 CAQ CAG CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAC 1 OAC CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAP 1 CAP CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET 8DX 36 HETNAM 8DX (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl] HETNAM 2 8DX -6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca HETNAM 3 8DX rboxylic acid FORMUL 8DX C11 H17 N1 O7 RESIDUE 8EP 37 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC OAE CAT CONECT OAE 1 CAN CONECT CAT 4 CAN CB OAL CAJ CONECT CB 4 CAT CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT OAL 2 CAT CAS CONECT CAS 4 OAL CAQ CAR HAS CONECT CAQ 4 CAS OAG CAP HAQ CONECT OAG 2 CAQ HOAG CONECT CAP 4 CAQ OAF CAH HAP CONECT OAF 2 CAP HOAF CONECT CAH 4 CAP OAK HAH HAHA CONECT OAK 2 CAH CAR CONECT CAR 4 CAS OAK CAJ HAR CONECT CAJ 4 CAT CAR HAJ HAJA CONECT HOAC 1 OAC CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAP 1 CAP CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 8EP 37 HETNAM 8EP (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-prop HETNAM 2 8EP yl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyr HETNAM 3 8EP an-2-carboxylic acid FORMUL 8EP C11 H17 N1 O8 RESIDUE 8FG 65 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 N29 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C37 CONECT C35 3 C34 C36 C39 CONECT C36 3 C31 C35 H36 CONECT C37 4 C34 C38 H371 H372 CONECT C38 3 C37 C39 C40 CONECT C39 3 C35 C38 C43 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C39 C42 H43 CONECT N29 3 C8 C32 C30 CONECT C30 3 N29 O44 C45 CONECT O44 1 C30 CONECT C45 4 C30 H451 H452 H453 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 8FG 65 HETNAM 8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUOR HETNAM 2 8FG ENE FORMUL 8FG C25 H25 N6 O8 P1 RESIDUE 8GD 43 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8GD 43 HETSYN 8GD 8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate HETNAM 8GD 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate) FORMUL 8GD C10 H15 N5 O11 P2 RESIDUE 8GP 38 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 C11 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 8GP 38 HETNAM 8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE FORMUL 8GP C11 H18 N2 O7 RESIDUE 8GT 49 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 xxCONECT HOG2 1 O2G xxCONECT H3G 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 8GT 49 HETNAM 8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 8GT C10 H16 N5 O15 P3 RESIDUE 8H1 63 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C13 CONECT N2 2 C10 C11 CONECT O2 2 C13 C14 CONECT C3 3 C2 C4 H3 CONECT N3 3 C8 HN3 HN3A CONECT O3 2 C17 C20 CONECT C4 3 C3 C5 C11 CONECT N4 2 C18 C19 CONECT C5 3 C4 C6 C9 CONECT N5 3 C21 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 N1 C6 C15 CONECT C8 3 N1 N3 C9 CONECT C9 3 C5 C8 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 N2 C4 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 O2 C12 CONECT C14 4 O2 H14 H14A H14B CONECT C15 3 C7 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 O3 C16 C18 CONECT C18 3 N4 C17 H18 CONECT C19 3 N4 C15 H19 CONECT C20 4 O3 C21 H20 H20A CONECT C21 4 N5 C20 C22 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8H1 63 HETNAM 8H1 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8, HETNAM 2 8H1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine FORMUL 8H1 C28 H27 N5 O3 RESIDUE 8HG 33 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 H13 CONECT C8 3 N7 O20 N9 CONECT O20 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H13 1 N7 END HET 8HG 33 HETNAM 8HG 2'-DEOXY-8-OXOGUANOSINE FORMUL 8HG C10 H13 N5 O5 RESIDUE 8HI 81 CONECT N1 3 C17 C16 HN1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C H5 CONECT C6 3 C7 C3 C9 CONECT C7 3 C6 C26 N CONECT C8 3 N C9 C16 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C17 3 N1 C22 C18 CONECT C20 3 C21 C19 S CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C7 C27 H26 H26A CONECT C28 4 C29 O3 C27 H28 CONECT O5 2 C32 HO5 CONECT C32 3 O5 O6 C31 CONECT O6 1 C32 CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 O4 C29 H30 CONECT O4 2 C30 HO4 CONECT C29 4 C28 C30 H29 H29A CONECT O3 2 C28 HO3 CONECT C27 4 C26 C28 H27 H27A CONECT C3 3 C4 C6 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C H1 CONECT C 3 C5 C1 F CONECT F 1 C CONECT N 3 C7 C8 C23 CONECT C23 4 C24 N C25 H23 CONECT C25 4 C23 H25 H25A H25B CONECT C9 3 C6 C8 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 N1 C8 O CONECT O 1 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT S 4 C20 O1 O2 N2 CONECT O1 1 S CONECT O2 1 S CONECT N2 3 S HN2 HN2A CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT HO5 1 O5 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT HO4 1 O4 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO3 1 O3 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET 8HI 81 HETNAM 8HI (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-pheny HETNAM 2 8HI l-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5- HETNAM 3 8HI dihydroxyheptanoic acid FORMUL 8HI C33 H36 F1 N3 O7 S1 RESIDUE 8I1 63 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C13 CONECT N2 2 C10 C11 CONECT O2 2 C13 C14 CONECT C3 3 C2 C4 H3 CONECT N3 3 C8 HN3 HN3A CONECT O3 2 C17 C20 CONECT C4 3 C3 C5 C11 CONECT N4 2 C18 C19 CONECT C5 3 C4 C6 C9 CONECT N5 3 C21 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 N1 C6 C15 CONECT C8 3 N1 N3 C9 CONECT C9 3 C5 C8 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 N2 C4 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 O2 C12 CONECT C14 4 O2 H14 H14A H14B CONECT C15 3 C7 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 O3 C16 C18 CONECT C18 3 N4 C17 H18 CONECT C19 3 N4 C15 H19 CONECT C20 4 O3 C21 H20 H20A CONECT C21 4 N5 C20 C22 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8I1 63 HETNAM 8I1 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8, HETNAM 2 8I1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine FORMUL 8I1 C28 H27 N5 O3 RESIDUE 8ID 72 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H7N1 H7N2 CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1' CONECT C1' 4 N1N C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PN CONECT PN 4 O5' O1N O2N OPP CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT OPP 2 PN PA CONECT PA 4 OPP O1A O2A O5B CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3A CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A I8A N7A CONECT I8A 1 C8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO1N 1 O1N xxCONECT HO1A 1 O1A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET 8ID 72 HETSYN 8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R HETSYN 2 8ID ,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDRO HETSYN 3 8ID XYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY} HETSYN 4 8ID (HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDRO HETSYN 5 8ID FURAN-2-YL]PYRIDINIUM HETNAM 8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE FORMUL 8ID C21 H27 I1 N7 O14 P2 1+ RESIDUE 8IG 16 CONECT I 1 C8 CONECT O6 1 C6 CONECT C8 3 I N9 N7 CONECT N9 3 C8 C4 HN9 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C2 3 N2 N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 N3 C5 CONECT C5 3 C4 C6 N7 CONECT C6 3 O6 N1 C5 CONECT N7 2 C8 C5 CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 END HET 8IG 16 HETNAM 8IG 8-IODO-GUANINE FORMUL 8IG C5 H4 I1 N5 O1 RESIDUE 8IN 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O22 CONECT N7 3 C3 C8 C15 CONECT C8 3 N7 C9 C14 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 H131 H132 CONECT C14 4 C8 H141 H142 H143 CONECT C15 4 N7 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C6 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 P26 H251 H252 CONECT P26 4 C25 O27 O28 O29 CONECT O27 1 P26 CONECT O28 2 P26 H28 CONECT O29 2 P26 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 xxCONECT H28 1 O28 xxCONECT H29 1 O29 END HET 8IN 54 HETNAM 8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOX HETNAM 2 8IN Y)-PROPYL-]-PHOSPHONIC ACID FORMUL 8IN C21 H25 N2 O5 P1 RESIDUE 8IP 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 H21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET 8IP 37 HETNAM 8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE FORMUL 8IP C17 H16 N4 RESIDUE 8JZ 20 CONECT OAC 1 CAH CONECT CAH 3 OAC CAB OAG CONECT CAB 4 CAH HAB HABA HABB CONECT OAG 2 CAH CAF CONECT CAF 4 OAG CAE HAF HAFA CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE CAA HAD HADA CONECT CAA 4 CAD HAA HAAA HAAB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET 8JZ 20 HETNAM 8JZ butyl acetate FORMUL 8JZ C6 H12 O2 RESIDUE 8K6 56 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 8K6 56 HETSYN 8K6 N-Octadecane HETNAM 8K6 Octadecane FORMUL 8K6 C18 H38 RESIDUE 8LG 13 CONECT C7 3 C8 C3 H1 CONECT C8 3 C7 N5 H3 CONECT C3 3 C7 C1 H4 CONECT C1 3 C3 C2 O4 CONECT C2 3 C1 N5 O6 CONECT N5 2 C8 C2 CONECT O4 2 C1 H5 CONECT O6 2 C2 H2 CONECT H1 1 C7 CONECT H3 1 C8 CONECT H4 1 C3 CONECT H5 1 O4 CONECT H2 1 O6 END HET 8LG 13 HETNAM 8LG pyridine-2,3-diol FORMUL 8LG C5 H5 N1 O2 RESIDUE 8LI 26 CONECT S8 2 C59 HS8 CONECT N13 2 C56 C58 CONECT O14 2 C56 C57 CONECT O17 1 C55 CONECT O18 1 C57 CONECT C52 4 C53 H52 H52A H52B CONECT C53 4 C52 C54 C60 H53 CONECT C54 4 C53 H54 H54A H54B CONECT C55 3 O17 C56 C60 CONECT C56 3 N13 O14 C55 CONECT C57 3 O14 O18 C58 CONECT C58 3 N13 C57 C59 CONECT C59 3 S8 C58 OXT CONECT C60 4 C53 C55 H60 H60A CONECT OXT 2 C59 HXT CONECT HS8 1 S8 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HXT 1 OXT END HET 8LI 26 HETNAM 8LI (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutano HETNAM 2 8LI yl)-1,3-oxazol-5(4H)-one FORMUL 8LI C9 H11 N1 O4 S1 RESIDUE 8M0 52 CONECT O1 2 MO1 HO1 CONECT O2 2 MO1 HO2 CONECT O3 2 MO1 MO3 CONECT O4 2 MO3 MO4 CONECT MO4 4 O4 O7 O11 O12 CONECT O5 2 MO1 MO8 CONECT MO5 4 O13 O14 O15 O28 CONECT O6 2 MO2 HO6 CONECT O7 2 MO2 MO4 CONECT O8 2 MO2 HO8 CONECT O9 2 MO3 HO9 CONECT O10 2 MO3 HO10 CONECT O11 2 MO4 MO7 CONECT O12 2 MO4 HO12 CONECT O13 2 MO5 HO13 CONECT O14 2 MO5 MO7 CONECT O15 2 MO5 HO15 CONECT O16 2 MO7 MO8 CONECT O17 2 MO6 MO7 CONECT O18 2 MO6 HO18 CONECT O19 2 MO6 HO19 CONECT O20 2 MO6 MO8 CONECT O21 2 MO7 HO21 CONECT O22 2 MO8 HO22 CONECT O23 2 MO7 HO23 CONECT O24 2 MO1 MO2 CONECT O25 2 MO2 MO8 CONECT O26 2 MO3 MO6 CONECT O27 2 MO3 HO27 CONECT O28 2 MO5 HO28 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO15 1 O15 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO27 1 O27 CONECT HO28 1 O28 END HET 8M0 52 HETNAM 8M0 MO(8)-O(28) Cluster FORMUL 8M0 H16 Mo8 O28 RESIDUE 8M5 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N19 CONECT C4 3 C3 C5 CAE CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C15 3 N19 CAE H15 CONECT C18 4 N19 H181 H182 H183 CONECT N19 3 C3 C15 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N35 CONECT C33 3 N35 O37 CAE CONECT N35 3 C29 C33 H35 CONECT O37 1 C33 CONECT CAE 3 C4 C15 C33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 N35 END HET 8M5 33 HETNAM 8M5 1-methyl-N-phenyl-indole-3-carboxamide FORMUL 8M5 C16 H14 N2 O1 RESIDUE 8ME 42 CONECT CAI 3 CAE CAT H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAH H3 CONECT CAH 3 CAD NAN H4 CONECT NAN 2 CAH CAT CONECT CAT 3 CAI NAN CAX CONECT CAX 4 CAT CAA NAP H5 CONECT CAA 4 CAX H6 H7 H8 CONECT NAP 3 CAX CAR H9 CONECT CAR 3 NAP OAB CAL CONECT OAB 1 CAR CONECT CAL 4 CAR CAM H10 H11 CONECT CAM 4 CAL CAS H12 H13 CONECT CAS 3 CAM NAO NAQ CONECT NAO 2 CAS CAV CONECT CAV 3 NAO CAJ CAW CONECT CAJ 3 CAV CAF H14 CONECT CAF 3 CAJ CAG H15 CONECT CAG 3 CAF CAK H16 CONECT CAK 3 CAG CAW H17 CONECT CAW 3 CAV CAK CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAS CAU H18 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAH CONECT H5 1 CAX CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAP CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAF CONECT H16 1 CAG CONECT H17 1 CAK CONECT H18 1 NAQ END HET 8ME 42 HETNAM 8ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin HETNAM 2 8ME -2-yl)ethyl]propanamide FORMUL 8ME C18 H18 N4 O2 RESIDUE 8MG 40 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P H3P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 4 C8 HC1 HC2 HC3 CONECT OP1 1 P xxCONECT H3P 1 OP3 xxCONECT H2P 1 OP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET 8MG 40 HETNAM 8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 8MG C11 H16 N5 O7 P1 RESIDUE 8MO 24 CONECT C1 3 C7 C8 C12 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C9 H3 CONECT C4 4 O3 H41 H42 H43 CONECT C5 3 C6 O1 O4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 3 C1 C9 H8 CONECT C9 3 C3 C8 C10 CONECT C10 3 C9 C11 O2 CONECT C11 3 C10 C12 O3 CONECT C12 3 C1 C11 O1 CONECT O1 2 C5 C12 CONECT O2 2 C2 C10 CONECT O3 2 C4 C11 CONECT O4 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 8MO 24 HETSYN 8MO 9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE HETNAM 8MO METHOXSALEN FORMUL 8MO C12 H8 O4 RESIDUE 8MR 31 CONECT CAI 4 OAH HAI1 HAI2 HAI3 CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAQ CAF CONECT CAQ 3 CAG CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAP CAE SAN CONECT SAN 4 CAO OAS OAD CAM CONECT OAS 1 SAN CONECT OAD 1 SAN CONECT CAM 4 SAN CAB CAL HAM CONECT CAB 4 CAM FA FB HAB CONECT FA 1 CAB CONECT FB 1 CAB CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 3 CAL OAR OAJ CONECT OAR 1 CAK CONECT OAJ 2 CAK HOAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAB 1 CAB CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HOAJ 1 OAJ END HET 8MR 31 HETNAM 8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC HETNAM 2 8MR ACID FORMUL 8MR C11 H12 F2 O5 S1 RESIDUE 8NC 62 CONECT S1 4 N4 O19 O20 C33 CONECT C2 4 C3 C5 C8 H2 CONECT C3 4 C2 C7 C9 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O23 CONECT N6 3 C10 C11 C21 CONECT C7 3 C3 N14 O24 CONECT C8 4 C2 N4 H81C H82C CONECT C9 4 C3 N4 H91C H92C CONECT C10 3 N6 C25 O27 CONECT C11 3 N6 C13 C28 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C22 H14 CONECT C15 3 N12 C16 C29 CONECT C16 3 C13 C15 F34 CONECT C17 3 C18 C26 F35 CONECT C18 3 C17 C22 H18 CONECT O19 1 S1 CONECT O20 1 S1 CONECT C21 3 N6 C30 H21 CONECT C22 3 N14 C18 C36 CONECT O23 1 C5 CONECT O24 1 C7 CONECT C25 3 C10 C31 H25 CONECT C26 3 C17 C32 O37 CONECT O27 1 C10 CONECT C28 3 C11 C29 H28 CONECT C29 3 C15 C28 H29 CONECT C30 3 C21 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 3 C26 C36 H32 CONECT C33 4 S1 H331 H332 H333 CONECT F34 1 C16 CONECT F35 1 C17 CONECT C36 3 C22 C32 H36 CONECT O37 2 C26 C38 CONECT C38 4 O37 H381 H382 H383 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H12 1 N12 CONECT H21 1 C21 CONECT H14 1 N14 CONECT H25 1 C25 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 8NC 62 HETNAM 8NC (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC HETNAM 2 8NC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUOR HETNAM 3 8NC O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL 8NC C25 H24 F2 N4 O6 S1 RESIDUE 8NH 33 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C9 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C2 C7 C10 CONECT C10 2 C9 N11 CONECT N11 1 C10 CONECT N12 3 C4 C13 C27 CONECT C13 3 N12 N14 O29 CONECT N14 3 C13 C15 C22 CONECT C15 4 N14 C17 C27 H15 CONECT C17 4 C15 C19 O25 H17 CONECT C19 4 C17 C22 H191 H192 CONECT C22 4 N14 C19 H221 H222 CONECT O25 2 C17 HO25 CONECT C27 3 N12 C15 O28 CONECT O28 1 C27 CONECT O29 1 C13 CONECT C30 4 C3 H301 H302 H303 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO25 1 O25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 8NH 33 HETNAM 8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-P HETNAM 2 8NH YRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE FORMUL 8NH C14 H12 Cl1 N3 O3 RESIDUE 8NX 17 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 N10 CONECT N9 2 C4 C8 CONECT N10 3 C8 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 END HET 8NX 17 HETSYN 8NX 8-nitro xanthine HETNAM 8NX 8-nitro-3,7-dihydro-1H-purine-2,6-dione FORMUL 8NX C5 H3 N5 O4 RESIDUE 8OD 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8OD 43 HETNAM 8OD [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih HETNAM 2 8OD ydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate FORMUL 8OD C10 H15 N5 O11 P2 RESIDUE 8OG 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 8OG 38 HETSYN 8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETNAM 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL 8OG C10 H14 N5 O8 P1 RESIDUE 8OP 38 CONECT P 4 O1P O2P O3P O50 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O50 2 P C50 CONECT C50 4 O50 C40 H50 H50A CONECT C40 4 C50 O40 C30 H40 CONECT O40 2 C40 C10 CONECT C30 4 C40 O30 C20 H30 CONECT O30 2 C30 HO30 CONECT C20 4 C30 O20 C10 H20 CONECT O20 2 C20 HO20 CONECT C10 4 O40 C20 N9 H10 CONECT N9 3 C10 C8 C4 CONECT C8 3 N9 O8 N7 CONECT O8 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 8OP 38 HETNAM 8OP [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih HETNAM 2 8OP ydroxy-oxolan-2-yl]methyl dihydrogen phosphate FORMUL 8OP C10 H14 N5 O8 P1 RESIDUE 8OX 33 CONECT O50 2 C50 HO50 CONECT C50 4 O50 C40 H50 H50A CONECT C40 4 C50 O40 C30 H40 CONECT O40 2 C40 C10 CONECT C30 4 C40 O30 C20 H30 CONECT O30 2 C30 HO30 CONECT C20 4 C30 O20 C10 H20 CONECT O20 2 C20 HO20 CONECT C10 4 O40 C20 N9 H10 CONECT N9 3 C10 C8 C4 CONECT C8 3 N9 O8 N7 CONECT O8 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO50 1 O50 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 8OX 33 HETSYN 8OX 8-oxoadenosine HETNAM 8OX 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethy HETNAM 2 8OX l)oxolan-2-yl]-7H-purin-8-one FORMUL 8OX C10 H13 N5 O5 RESIDUE 8P3 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C13 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO20 1 O20 END HET 8P3 33 HETNAM 8P3 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid FORMUL 8P3 C16 H13 N1 O3 RESIDUE 8PA 62 CONECT C1I 3 C1G C1N H1I CONECT C1G 3 C1I C1H H1G CONECT C1H 3 C1G N1K H1H CONECT N1K 2 C1H C1J CONECT C1J 3 N1K C1N H1J CONECT C1N 3 C1I C1J C1F CONECT C1F 3 C1N C1E H1F CONECT C1E 3 C1F C1M H1E CONECT C1M 4 C1E O1D C1Q H25 CONECT O1D 2 C1M H26 CONECT C1Q 3 C1M S1 N3 CONECT S1 2 C1Q C5 CONECT C5 3 S1 C6 C4 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 P1A CONECT P1A 4 O7 O2A O1A O3A CONECT O2A 2 P1A HO2A CONECT O1A 1 P1A CONECT O3A 2 P1A P1B CONECT P1B 4 O3A O2B O1B O3B CONECT O2B 1 P1B CONECT O1B 2 P1B HO1B CONECT O3B 2 P1B HO3B CONECT C4 3 C5 C4M N3 CONECT C4M 4 C4 H4M H4MA H4MB CONECT N3 3 C1Q C4 C7S CONECT C7S 4 N3 C5S H7S H7SA CONECT C5S 3 C7S C6S C4S CONECT C6S 3 C5S N1S H6S CONECT N1S 2 C6S C2S CONECT C2S 3 N1S C2M N3S CONECT C2M 4 C2S H2M H2MA H2MB CONECT N3S 2 C2S C4S CONECT C4S 3 C5S N3S N4S CONECT N4S 3 C4S HN4S HN4A CONECT H1I 1 C1I CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT H1J 1 C1J CONECT H1F 1 C1F CONECT H1E 1 C1E CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B xxCONECT HO3B 1 O3B CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M CONECT H7S 1 C7S CONECT H7SA 1 C7S CONECT H6S 1 C6S CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT HN4S 1 N4S CONECT HN4A 1 N4S CONECT H25 1 C1M CONECT H26 1 O1D END HET 8PA 62 HETNAM 8PA 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-h HETNAM 2 8PA ydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1- HETNAM 3 8PA hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thia HETNAM 4 8PA zol-3-ium FORMUL 8PA C20 H26 N5 O8 P2 S1 1+ RESIDUE 8PC 36 CONECT CL1 1 C17 CONECT C17 3 CL1 C16 C22 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C19 O13 CONECT C19 3 C14 C22 H19 CONECT C22 3 C17 C19 H22 CONECT O13 2 C14 C2 CONECT C2 3 O13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O22 CONECT O22 2 C1 HO22 CONECT C7 4 C5 C23 H71 H72 CONECT C23 3 C7 N24 C28 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO22 1 O22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8PC 36 HETNAM 8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL FORMUL 8PC C18 H13 Cl2 N1 O2 RESIDUE 8PE 121 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN HNA CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 2 P HO14 CONECT C11 4 O13 C12 H11 H11A CONECT C12 4 N C11 H12 H12A CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B C3D H3C H3CA CONECT C3D 4 C3C C3E H3D H3DA CONECT C3E 4 C3D C3F H3E H3EA CONECT C3F 4 C3E C3G H3F H3FA CONECT C3G 4 C3F C3H H3G H3GA CONECT C3H 4 C3G C3I H3H H3HA CONECT C3I 4 C3H H3I H3IA H3IB CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H2BA CONECT C2C 4 C2B C2D H2C H2CA CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT HN 1 N CONECT HNA 1 N xxCONECT HO14 1 O14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3F 1 C3F CONECT H3FA 1 C3F CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H3H 1 C3H CONECT H3HA 1 C3H CONECT H3I 1 C3I CONECT H3IA 1 C3I CONECT H3IB 1 C3I CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E END HET 8PE 121 HETSYN 8PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 8PE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2- HETNAM 2 8PE (tetradecanoyloxy)propyl octadecanoate FORMUL 8PE C37 H74 N1 O8 P1 RESIDUE 8PG 56 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAO HAK1 HAK2 CONECT CAO 4 CAK CAR HAO1 HAO2 CONECT CAR 4 CAO CAV HAR1 HAR2 CONECT CAV 4 CAR OAE CAH HAV CONECT OAE 2 CAV HAE CONECT CAH 3 CAV CAI HAH CONECT CAI 3 CAH CAW HAI CONECT CAW 4 CAI CAG CAX HAW CONECT CAG 3 CAW CAF HAG CONECT CAF 3 CAG CAU HAF CONECT CAU 3 CAF OAC CAX CONECT OAC 1 CAU CONECT CAX 4 CAW CAU CAS HAX CONECT CAS 4 CAX CAP HAS1 HAS2 CONECT CAP 4 CAS CAM HAP1 HAP2 CONECT CAM 4 CAP CAL HAM1 HAM2 CONECT CAL 4 CAM CAN HAL1 HAL2 CONECT CAN 4 CAL CAQ HAN1 HAN2 CONECT CAQ 4 CAN CAT HAQ1 HAQ2 CONECT CAT 3 CAQ OAD OAB CONECT OAD 1 CAT CONECT OAB 2 CAT HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAV 1 CAV CONECT HAE 1 OAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAW 1 CAW CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAX 1 CAX CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAB 1 OAB END HET 8PG 56 HETSYN 8PG 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1) HETNAM 8PG (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACI HETNAM 2 8PG D FORMUL 8PG C20 H32 O4 RESIDUE 8PP 117 CONECT C1 3 C2 O C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT O 2 C1 HO CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 C42 H401 H402 CONECT C41 4 C39 H411 H412 H413 CONECT C42 4 C40 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO 1 O CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET 8PP 117 HETNAM 8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OC HETNAM 2 8PP TAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHEN HETNAM 3 8PP OL FORMUL 8PP C46 H70 O1 RESIDUE 8PR 44 CONECT FAA 1 CAR CONECT CAB 3 CAE CAR HAB CONECT CAC 3 CAF CAR HAC CONECT CAD 3 CAG CAS HAD CONECT CAE 3 CAB CAT HAE CONECT CAF 3 CAC CAT HAF CONECT CAG 3 CAD CAU HAG CONECT CAH 3 CAS CAV HAH CONECT CAI 4 CAJ NAN HAI HAIA CONECT CAJ 4 CAI CAX HAJ HAJA CONECT CAK 4 NAN CAW HAK HAKA CONECT CAL 4 OAP OAQ HAL HALA CONECT CAM 4 OAO CAW HAM HAMA CONECT NAN 3 CAI CAK HNAN CONECT OAO 2 CAM CAS CONECT OAP 2 CAL CAU CONECT OAQ 2 CAL CAV CONECT CAR 3 FAA CAB CAC CONECT CAS 3 CAD CAH OAO CONECT CAT 3 CAE CAF CAX CONECT CAU 3 CAG OAP CAV CONECT CAV 3 CAH OAQ CAU CONECT CAW 4 CAK CAM CAX HAW CONECT CAX 4 CAJ CAT CAW HAX CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT HAW 1 CAW CONECT HAX 1 CAX END HET 8PR 44 HETSYN 8PR (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluoro HETSYN 2 8PR phenyl)piperidine HETNAM 8PR Paroxetine FORMUL 8PR C19 H20 F1 N1 O3 RESIDUE 8PS 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT O17 2 C6 H17 CONECT O7 2 C5 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 O17 END HET 8PS 48 HETNAM 8PS 5-OCTYL-2-PHENOXYPHENOL FORMUL 8PS C20 H26 O2 RESIDUE 8SP 76 CONECT N 3 CA H H2 CONECT P 4 OG O2P O3G O3P CONECT OG 2 P CB CONECT C1A 3 O1A O1G C2A CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O2G CONECT O1B 1 C1B CONECT CB 4 OG CA HB3 HB2 CONECT C1G 4 O1G C2G H11G H21G CONECT O1G 2 C1A C1G CONECT C2A 4 C1A C3A H12A H22A CONECT C2B 4 C1B C3B H12B H22B CONECT CA 4 N CB C HA CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT O2P 1 P CONECT C3A 4 C2A C4A H13A H23A CONECT C3B 4 C2B C4B H13B H23B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C3G 4 C2G O3G H13G H23G CONECT O3G 2 P C3G CONECT O3P 2 P H42 CONECT C4A 4 C3A C5A H14A H24A CONECT C4B 4 C3B C5B H14B H24B CONECT C5A 4 C4A C6A H15A H25A CONECT C5B 4 C4B C6B H15B H25B CONECT C6A 4 C5A C7A H16A H26A CONECT C6B 4 C5B C7B H16B H26B CONECT C7A 4 C6A C8A H17A H27A CONECT C7B 4 C6B C8B H17B H27B CONECT C8A 4 C7A H18A H28A H38A CONECT C8B 4 C7B H18B H28B H38B CONECT HB3 1 CB CONECT HB2 1 CB CONECT H11G 1 C1G CONECT H21G 1 C1G CONECT H 1 N CONECT H12A 1 C2A CONECT H22A 1 C2A CONECT H12B 1 C2B CONECT H22B 1 C2B CONECT HA 1 CA CONECT H2G 1 C2G CONECT H2 1 N CONECT H13A 1 C3A CONECT H23A 1 C3A CONECT H13B 1 C3B CONECT H23B 1 C3B CONECT H13G 1 C3G CONECT H23G 1 C3G CONECT H14A 1 C4A CONECT H24A 1 C4A CONECT H14B 1 C4B CONECT H24B 1 C4B CONECT H15A 1 C5A CONECT H25A 1 C5A CONECT H15B 1 C5B CONECT H25B 1 C5B CONECT H16A 1 C6A CONECT H26A 1 C6A CONECT H16B 1 C6B CONECT H26B 1 C6B CONECT H17A 1 C7A CONECT H27A 1 C7A CONECT H17B 1 C7B CONECT H27B 1 C7B CONECT H18A 1 C8A CONECT H28A 1 C8A CONECT H38A 1 C8A CONECT H18B 1 C8B CONECT H28B 1 C8B CONECT H38B 1 C8B CONECT HXT 1 OXT xxCONECT H42 1 O3P END HET 8SP 76 HETNAM 8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)p HETNAM 2 8SP hosphoryl]-L-serine FORMUL 8SP C22 H42 N1 O10 P1 RESIDUE 8ST 40 CONECT CL16 1 C13 CONECT C13 3CL16 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 N9 CONECT N9 3 C10 C7 HN9 CONECT C7 3 N9 O8 C2 CONECT O8 1 C7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N17 3 C3 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 N22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 END HET 8ST 40 HETNAM 8ST N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzami HETNAM 2 8ST de FORMUL 8ST C19 H16 Cl1 N3 O1 RESIDUE 8T3 44 CONECT CL 1 C21 CONECT C21 3 CL C20 C25 CONECT C20 3 C21 N10 H20 CONECT N10 2 C20 C12 CONECT C25 3 C21 C18 H25 CONECT C18 3 C25 C12 H18 CONECT C12 3 N10 C18 C8 CONECT C8 3 C12 O16 N11 CONECT O16 1 C8 CONECT N11 3 C8 C15 H11 CONECT C15 3 N11 C22 C14 CONECT C22 3 C15 C19 H22 CONECT C19 3 C22 C13 H19 CONECT C13 3 C19 F23 C7 CONECT F23 1 C13 CONECT C14 3 C15 C7 H14 CONECT C7 3 C13 C14 C2 CONECT C2 4 C7 C24 C9 N1 CONECT C24 4 C2 H241 H242 H243 CONECT C9 4 C2 C4 H91C H92C CONECT C4 4 C9 C6 C3 H4 CONECT C6 4 C4 C3 H61C H62C CONECT C3 4 C4 C6 C5 H3 CONECT C5 3 C3 N1 N17 CONECT N1 2 C2 C5 CONECT N17 3 C5 H171 H172 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H11 1 N11 CONECT H22 1 C22 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H171 1 N17 CONECT H172 1 N17 END HET 8T3 44 HETSYN 8T3 N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]he HETSYN 2 8T3 pt-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carbox HETSYN 3 8T3 amide HETNAM 8T3 N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]h HETNAM 2 8T3 ept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine HETNAM 3 8T3 -2-carboxamide FORMUL 8T3 C19 H18 Cl1 F1 N4 O1 RESIDUE 8TO 95 CONECT CAA 4 OAZ HAA HAAA HAAB CONECT CAB 4 OBA HAB HABA HABB CONECT CAC 4 CBD HAC HACA H1 CONECT CAD 4 CBE HAD HADA H2 CONECT CAE 4 CBG HAE HAEA HAEB CONECT CAF 4 CBM HAF HAFA HAFB CONECT CAG 4 CBN HAG HAGA HAGB CONECT CAH 4 NBS HAH HAHA HAHB CONECT CAI 4 NBS HAI HAIA HAIB CONECT NAJ 3 CBC HNAJ HNAA CONECT OAK 1 CBC CONECT OAL 1 CBF CONECT OAM 1 CBK CONECT OAN 1 CBL CONECT OAO 2 CBQ HOAO CONECT CAP 3 CAQ CAR HAP CONECT CAQ 3 CAP CBD HAQ CONECT CAR 3 CAP CBO HAR CONECT CAS 3 CBE CBN HASA CONECT CAT 4 CAU NAX HAT HATA CONECT CAU 4 CAT NBS HAU HAUA CONECT CAV 4 CBH CBM HAV HAVA CONECT CAW 4 CBM CBP HAW HAWA CONECT NAX 3 CAT CBI HNAX CONECT NAY 3 CBF CBJ HNAY CONECT OAZ 2 CAA CBO CONECT OBA 2 CAB CBP CONECT OBB 2 CBC CBR CONECT CBC 3 NAJ OAK OBB CONECT CBD 3 CAC CAQ CBF CONECT CBE 3 CAD CAS CBR CONECT CBF 3 OAL NAY CBD CONECT CBG 3 CAE CBJ CBK CONECT CBH 3 CAV CBI CBL CONECT CBI 3 NAX CBH CBK CONECT CBJ 3 NAY CBG CBL CONECT CBK 3 OAM CBG CBI CONECT CBL 3 OAN CBH CBJ CONECT CBM 4 CAF CAV CAW HBM CONECT CBN 4 CAG CAS CBQ HBN CONECT CBO 4 CAR OAZ CBR HBO CONECT CBP 4 CAW OBA CBQ HBP CONECT CBQ 4 OAO CBN CBP HBQ CONECT CBR 4 OBB CBE CBO HBR CONECT NBS 3 CAH CAI CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT H1 1 CAC CONECT H2 1 CAD END HET 8TO 95 HETNAM 8TO (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino HETNAM 2 8TO )ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-p HETNAM 3 8TO entamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1( HETNAM 4 8TO 21),4,6,10,18-pentaen-9-yl carbamate FORMUL 8TO C33 H50 N4 O8 RESIDUE 8TX 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 S8 N9 CONECT S8 1 C8 CONECT N9 3 C4 C8 HN9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT HN9 1 N9 END HET 8TX 16 HETNAM 8TX 8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione FORMUL 8TX C5 H4 N4 O2 S1 RESIDUE 8UP 37 CONECT BR 1 C14 CONECT C14 4 BR C13 H14 H13 CONECT C13 4 C14 C12 H12 H11 CONECT C12 4 C13 O2 H9 H10 CONECT O2 2 C12 C11 CONECT C11 3 O2 C2 C10 CONECT C2 3 C11 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H2 H3 H1 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C15 C7 CONECT C15 3 C8 N2 N1 CONECT N2 3 C15 H17 H15 CONECT N1 2 C15 H16 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H14 1 C14 CONECT H13 1 C14 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H1 1 C1 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H8 1 C9 CONECT H17 1 N2 CONECT H15 1 N2 CONECT H16 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 END HET 8UP 37 HETNAM 8UP 8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidami HETNAM 2 8UP de FORMUL 8UP C15 H17 Br1 N2 O2 RESIDUE 8XQ 21 CONECT OAA 2 CAJ HOAA CONECT OAB 1 CAJ CONECT OAC 2 CAK HOAC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD NAI HAE CONECT CAF 3 CAG CAK HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAD CAM HAH CONECT NAI 2 CAE CAN CONECT CAJ 3 OAA OAB CAL CONECT CAK 3 OAC CAF CAN CONECT CAL 3 CAG CAJ CAM CONECT CAM 3 CAH CAL CAN CONECT CAN 3 NAI CAK CAM CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 8XQ 21 HETNAM 8XQ 8-hydroxyquinoline-5-carboxylic acid FORMUL 8XQ C10 H7 N1 O3 RESIDUE 8Y6 50 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 F1 CONECT C7 3 C11 C16 C19 CONECT C8 3 C9 C11 C23 CONECT C9 3 C8 N1 C13 CONECT N1 3 C9 C10 C15 CONECT C10 3 N1 C11 C14 CONECT C11 3 C7 C8 C10 CONECT C12 3 C13 F2 C22 CONECT C13 3 C9 C12 H13 CONECT C14 3 C10 O1 O3 CONECT C15 4 C1 N1 H151 H152 CONECT O1 1 C14 CONECT C16 3 C7 N2 O2 CONECT N2 3 C16 C17 HA CONECT C17 3 N2 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C7 C18 H19 CONECT O2 1 C16 CONECT O3 2 C14 H3 CONECT F1 1 C6 CONECT C20 3 C3 O4 N3 CONECT O4 1 C20 CONECT N3 3 C20 C21 HB CONECT N4 2 C4 C21 CONECT C21 3 N3 N4 H21 CONECT F2 1 C12 CONECT C22 3 C12 C23 C25 CONECT C23 3 C8 C22 O5 CONECT O5 2 C23 C24 CONECT C25 3 C22 C24 H25 CONECT C24 3 O5 C25 H24 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H3 1 O3 CONECT HA 1 N2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HB 1 N3 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H24 1 C24 END HET 8Y6 50 HETNAM 8Y6 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazol HETNAM 2 8Y6 in-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo HETNAM 3 8Y6 [2,3-e]indole-7-carboxylic acid FORMUL 8Y6 C25 H14 F2 N4 O5 RESIDUE 900 56 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C4 C12 C42 CONECT O17 2 C1 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 N21 C29 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C26 3 C19 C27 H26 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 O37 CONECT C29 3 C20 C28 H29 CONECT O32 2 C27 C33 CONECT C33 4 O32 H331 H332 H333 CONECT O37 2 C28 C38 CONECT C38 4 O37 H381 H382 H383 CONECT C42 3 C13 N43 O55 CONECT N43 3 C42 C44 H43 CONECT C44 3 N43 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 CL54 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT CL54 1 C47 CONECT O55 1 C42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H43 1 N43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 END HET 900 56 HETNAM 900 N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]n HETNAM 2 900 aphthalene-1-carboxamide FORMUL 900 C28 H21 Cl1 N2 O4 RESIDUE 901 87 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C26 C2 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C32 CONECT C32 4 C1 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 C23 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 C16 H141 H142 CONECT C16 3 C14 O1 N3 CONECT O1 1 C16 CONECT N3 3 C16 C17 HN3 CONECT C17 4 N3 C22 C18 H17 CONECT C22 3 C17 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 HO3 CONECT C18 4 C17 C34 H181 H182 CONECT C34 4 C18 S1 H341 H342 CONECT S1 2 C34 C35 CONECT C35 4 S1 H351 H352 H353 CONECT HO6 1 O6 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET 901 87 HETSYN 901 COMPOUND 19 HETNAM 901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-P HETNAM 2 901 ROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)- HETNAM 3 901 OXALYL-AMINO]-BENZOIC ACID FORMUL 901 C32 H40 N4 O10 S1 RESIDUE 902 64 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 N7 N8 CONECT N7 2 C6 N62 CONECT N8 2 C6 N61 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N28 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N28 3 C11 C29 HN28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT S44 4 N32 O45 O46 C47 CONECT O45 1 S44 CONECT O46 1 S44 CONECT C47 4 S44 C48 H471 H472 CONECT C48 3 C47 C51 C55 CONECT C51 3 C48 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C48 C54 H55 CONECT N61 2 N8 N62 CONECT N62 3 N7 N61 HN62 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN62 1 N62 END HET 902 64 HETNAM 902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL) HETNAM 2 902 -4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID FORMUL 902 C25 H25 Br1 N6 O5 S2 RESIDUE 903 84 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C40 CONECT C5 3 C4 C6 C37 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C16 H10 CONECT O11 1 C9 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C20 C22 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C22 4 N18 C23 H221 H222 CONECT C23 3 C22 C26 C30 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C16 C24 H251 H252 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O38 O39 CONECT O38 2 C37 C81 CONECT O39 1 C37 CONECT C40 4 C4 C41 C75 F80 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT C75 3 C40 O76 O77 CONECT O76 2 C75 H76 CONECT O77 1 C75 CONECT F80 1 C40 CONECT C81 4 O38 H811 H812 H813 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H42 1 O42 CONECT H76 1 O76 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 END HET 903 84 HETSYN 903 RU90395 HETNAM 903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP HETNAM 2 903 AN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FL HETNAM 3 903 UORO-MALONIC ACID FORMUL 903 C35 H36 F1 N3 O9 RESIDUE 905 66 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C12 H4 CONECT C5 3 C4 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 S1 HN2 CONECT S1 4 N2 O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 C11 CONECT N3 3 C10 HN31 HN32 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 C21 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C13 O5 C17 CONECT O5 2 C14 C15 CONECT C15 4 O5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 O6 C21 CONECT O6 2 C18 C19 CONECT C19 4 O6 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C12 C18 H21 CONECT C22 3 C3 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C1 C23 C25 CONECT C25 3 C24 N4 N5 CONECT N4 2 C25 HN4 CONECT N5 3 C25 HN51 HN52 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 905 66 HETNAM 905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY HETNAM 2 905 -2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDIN HETNAM 3 905 E FORMUL 905 C25 H28 F1 N5 O6 S1 RESIDUE 907 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' H32' H33' H34' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H32' 1 CV' CONECT H33' 1 CV' CONECT H34' 1 CV' CONECT HC4' 1 C4' END HET 907 35 HETSYN 907 CRA_9076 HETNAM 907 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-MET HETNAM 2 907 HYLBENZENOLATE FORMUL 907 C16 H14 Br1 N3 O1 RESIDUE 910 44 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N29 3 C11 C30 HN29 CONECT C30 4 N29 C31 H301 H302 CONECT C31 3 C30 C34 C38 CONECT C34 3 C31 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT HO7 1 O7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET 910 44 HETNAM 910 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THI HETNAM 2 910 OPHENE-2-CARBOXYLIC ACID FORMUL 910 C20 H16 Br1 N1 O5 S1 RESIDUE 911 19 CONECT P1 4 O2 O3 O5 C7 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O5 2 P1 HO5 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 H16 H16A H16B xxCONECT HO3 1 O3 xxCONECT HO5 1 O5 xxCONECT HO10 1 O10 xxCONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 911 19 HETSYN 911 Etidronic acid HETNAM 911 (1-hydroxyethane-1,1-diyl)bis(phosphonic acid) FORMUL 911 C2 H8 O7 P2 RESIDUE 913 24 CONECT C1 4 N1 C2 H11C H12C CONECT N1 3 C1 H11N H12N CONECT C2 3 C1 C3 C11 CONECT N2 3 C6 C7 N8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C11 CONECT C7 3 N2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N8 H9 CONECT C11 3 C2 C6 H11 CONECT N8 2 N2 C9 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 END HET 913 24 HETSYN 913 FRAGMENT CC32913 HETNAM 913 (3-PYRAZOL-1-YLPHENYL)METHANAMINE FORMUL 913 C10 H11 N3 RESIDUE 914 43 CONECT C1 4 O1 C2 O2 H1 CONECT F1 1 C3 CONECT N1 3 C4 C5 C7 CONECT O1 2 C1 C4 CONECT P1 4 O3 O4 O8 C10 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C7 CONECT O2 2 C1 C10 CONECT P2 4 O4 O5 O6 O9 CONECT C3 3 F1 C2 C4 CONECT N3 2 C5 C8 CONECT O3 2 P1 HO3 CONECT P3 4 O6 O7 O10 O11 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C8 C9 CONECT O4 2 P1 P2 CONECT C5 3 N1 N3 C6 CONECT N5 3 C9 HN5 HN5A CONECT O5 1 P2 CONECT C6 3 N2 C5 C9 CONECT O6 2 P2 P3 CONECT C7 3 N1 N2 H7 CONECT O7 1 P3 CONECT C8 3 N3 N4 H8 CONECT O8 1 P1 CONECT C9 3 N4 N5 C6 CONECT O9 2 P2 HO9 CONECT C10 4 P1 O2 H10 H10A CONECT O10 2 P3 HO10 CONECT O11 2 P3 HO11 CONECT H1 1 C1 CONECT H2 1 C2 xxCONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 xxCONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 xxCONECT HO10 1 O10 xxCONECT HO11 1 O11 END HET 914 43 HETSYN 914 [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-y HETSYN 2 914 loxymethyl)phosphonate-diphosphate] HETNAM 914 [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofura HETNAM 2 914 n-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-p HETNAM 3 914 hosphinic acid FORMUL 914 C10 H13 F1 N5 O11 P3 RESIDUE 915 42 CONECT C1 3 C2 C6 S15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 F10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F10 1 C4 CONECT C11 4 C3 H111 H112 H113 CONECT S15 4 C1 N16 O22 O23 CONECT N16 3 S15 C17 H16 CONECT C17 4 N16 C18 C27 H17 CONECT C18 3 C17 N19 O21 CONECT N19 3 C18 O20 H19 CONECT O20 2 N19 H20 CONECT O21 1 C18 CONECT O22 1 S15 CONECT O23 1 S15 CONECT C27 4 C17 C29 C33 H27 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C27 C32 H331 H332 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H19 1 N19 CONECT H20 1 O20 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 915 42 HETNAM 915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYD HETNAM 2 915 ROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE FORMUL 915 C14 H19 F1 N2 O5 S1 RESIDUE 916 70 CONECT O21 1 C6 CONECT C6 3 O21 C5 N7 CONECT C5 4 C6 H1 H2 H3 CONECT N7 3 C6 C8 H4 CONECT C8 4 N7 C13 C9 H5 CONECT C13 4 C8 C22 H6 H7 CONECT C22 3 C13 C27 C23 CONECT C27 3 C22 C26 H8 CONECT C26 3 C27 C25 H9 CONECT C25 3 C26 C24 H10 CONECT C24 3 C25 C23 H11 CONECT C23 3 C22 C24 H12 CONECT C9 4 C8 O1 C10 H13 CONECT O1 2 C9 H14 CONECT C10 4 C9 N11 H15 H16 CONECT N11 3 C10 C12 H17 CONECT C12 4 N11 C15 C17 H19 CONECT C15 4 C12 C2 H20 H21 CONECT C2 4 C15 C4 C3 O14 CONECT C4 4 C2 H22 H23 H24 CONECT C3 4 C2 H25 H26 H27 CONECT C17 3 C12 C18 C16 CONECT C18 3 C17 C19 H28 CONECT C19 3 C18 S20 C28 CONECT S20 2 C19 C16 CONECT C16 3 C17 S20 O14 CONECT O14 2 C2 C16 CONECT C28 4 C19 C29 H29 H30 CONECT C29 4 C28 C32 C31 C30 CONECT C32 4 C29 H31 H32 H33 CONECT C31 4 C29 H34 H35 H36 CONECT C30 4 C29 H37 H38 H39 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C27 CONECT H9 1 C26 CONECT H10 1 C25 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C9 CONECT H14 1 O1 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 N11 CONECT H19 1 C12 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C4 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C18 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C32 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C30 END HET 916 70 HETNAM 916 N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl HETNAM 2 916 -3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydrox HETNAM 3 916 y-1-phenylbutan-2-yl]acetamide FORMUL 916 C26 H38 N2 O3 S1 RESIDUE 919 69 CONECT C1 3 C2 C6 N49 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C9 3 N10 C14 H9 CONECT N10 2 C4 C9 CONECT C13 3 C5 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C22 3 N23 C27 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C70 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O65 CONECT C27 3 C22 C26 H27 CONECT C34 3 C35 C39 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O65 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 F68 CONECT C39 3 C34 C38 N60 CONECT C46 3 C47 N50 C79 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 N56 CONECT N49 3 C1 C48 N50 CONECT N50 2 C46 N49 CONECT N56 3 C48 C58 HN56 CONECT C58 3 N56 N60 O63 CONECT N60 3 C39 C58 HN60 CONECT O63 1 C58 CONECT O65 2 C26 C36 CONECT F68 1 C38 CONECT C70 3 C24 O72 N74 CONECT O72 1 C70 CONECT N74 3 C70 C76 HN74 CONECT C76 4 N74 H76 H76A H76B CONECT C79 4 C46 C81 C83 C85 CONECT C81 4 C79 H81 H81A H81B CONECT C83 4 C79 H83 H83A H83B CONECT C85 4 C79 H85 H85A H85B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H47 1 C47 CONECT HN56 1 N56 CONECT HN60 1 N60 CONECT HN74 1 N74 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H76B 1 C76 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 CONECT H83 1 C83 CONECT H83A 1 C83 CONECT H83B 1 C83 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 END HET 919 69 HETSYN 919 DCC-2036 HETNAM 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl] HETNAM 2 919 carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-ca HETNAM 3 919 rboxamide FORMUL 919 C30 H28 F1 N7 O3 RESIDUE 91B 34 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C7 H12 CONECT C8 3 C9 C7 H8 CONECT C9 3 C10 C8 C13 CONECT C7 3 C12 C8 N4 CONECT C3 4 C2 N4 H31C H32C CONECT C5 4 C6 N4 H51C H52C CONECT C2 4 C3 N1 H21C H22C CONECT C6 4 C5 N1 H61C H62C CONECT C15 4 N1 H151 H152 H153 CONECT C13 4 C9 N14 H131 H132 CONECT N4 3 C7 C3 C5 CONECT N1 3 C2 C6 C15 CONECT N14 3 C13 H141 H142 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 N14 CONECT H142 1 N14 END HET 91B 34 HETSYN 91B FRAGMENT CC35913 HETNAM 91B 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE FORMUL 91B C12 H19 N3 RESIDUE 91F 31 CONECT O 1 C14 CONECT C14 3 O N1 C13 CONECT N1 3 C14 C7 H1 CONECT C7 3 N1 C4 N CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 S C2 CONECT S 2 C1 C CONECT C 4 S HC1 HC2 HC3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N 2 C7 C8 CONECT C8 3 N C13 C9 CONECT C13 3 C14 C8 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 END HET 91F 31 HETNAM 91F 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one FORMUL 91F C15 H12 N2 O1 S1 RESIDUE 91U 62 CONECT C47 3 O48 C49 N CONECT O48 1 C47 CONECT C49 4 C47 H49 H49A H49B CONECT C1 4 C6 C2 C31 H1 CONECT C6 4 C1 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 H2 H2A CONECT N 3 C47 C15 HN CONECT C15 4 N C31 C14 H15 CONECT C31 4 C1 C15 H31 H31A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C32 C33 CONECT C32 4 N1 C7 C35 H32 CONECT C7 3 C32 O22 N23 CONECT O22 1 C7 CONECT C35 4 C32 C34 H35 H35A CONECT C34 4 C35 C33 H34 H34A CONECT C33 4 N1 C34 H33 H33A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN 1 N CONECT H15 1 C15 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 91U 62 HETNAM 91U N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-pro HETNAM 2 91U linamide FORMUL 91U C23 H32 Cl1 N3 O3 RESIDUE 922 60 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C36 H41 CONECT C36 3 C37 C41 C33 CONECT C33 4 C36 O32 H331 H332 CONECT O32 2 C33 C30 CONECT C30 3 O32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C25 HN29 CONECT C25 4 N29 C26 P24 H25 CONECT C26 4 C25 C28 C27 H26 CONECT C28 4 C26 H281 H282 H283 CONECT C27 4 C26 H271 H272 H273 CONECT P24 4 C25 O34 O35 O23 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN29 1 N29 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 xxCONECT HO35 1 O35 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 922 60 HETNAM 922 (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY HETNAM 2 922 DROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOS HETNAM 3 922 PHANONAN-9-OIC ACID 6-OXIDE FORMUL 922 C21 H27 N4 O7 P1 RESIDUE 923 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O9 C29 H8 CONECT O9 2 C5 C8 CONECT C10 3 C2 C11 H10 CONECT C11 3 C10 O12 C15 CONECT O12 2 C11 C13 CONECT C13 3 O12 C14 O33 CONECT C14 3 C13 C15 C16 CONECT C15 3 C11 C14 O34 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C18 C23 H22 H22A CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C19 C23 CONECT C25 4 C23 C26 O27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT O27 2 C25 HO27 CONECT C28 4 C25 H28 H28A H28B CONECT C29 4 C8 O30 C31 C32 CONECT O30 2 C29 HO30 CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 H32 H32A H32B CONECT O33 1 C13 CONECT O34 2 C15 HO34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HO34 1 O34 END HET 923 62 HETSYN 923 Aspulvinone J-CR HETNAM 923 (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dih HETNAM 2 923 ydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-y HETNAM 3 923 l)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H HETNAM 4 923 )-one FORMUL 923 C27 H28 O7 RESIDUE 924 47 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 N3 C28 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S7 C28 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 H8 CONECT C9 3 C8 C10 C28 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C17 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H15 H181 CONECT C16 4 C15 C17 H16 H19 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H18 CONECT C19 3 N14 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C2 C6 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H181 1 C15 CONECT H19 1 C16 END HET 924 47 HETNAM 924 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H- HETNAM 2 924 indol-1-yl]-2-phenylethanone FORMUL 924 C23 H19 N3 O1 S1 RESIDUE 925 69 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 O1 C2 C6 CONECT O1 2 N1 HO1 CONECT C2 4 C1 N1 C3 C28 CONECT N2 3 C4 C9 HN2 CONECT O2 1 C9 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C18 C19 CONECT O3 2 C26 HO3 CONECT C4 4 N2 C3 C5 H4 CONECT N4 3 N5 C18 C21 CONECT C5 4 C4 C6 H5 H5A CONECT N5 2 N4 C16 CONECT C6 4 N1 C5 C7 C8 CONECT N6 3 C21 C22 HN6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 3 N2 O2 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 N5 C14 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 N4 C17 CONECT C19 3 N3 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N4 N6 C20 CONECT C22 3 N6 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 O3 C25 C27 CONECT C27 3 C22 C26 H27 CONECT C28 4 C2 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 925 69 HETSYN 925 N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3 HETSYN 2 925 -hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benza HETSYN 3 925 mide HETNAM 925 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2 HETNAM 2 925 -yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)be HETNAM 3 925 nzamide FORMUL 925 C28 H32 N6 O3 RESIDUE 926 33 CONECT O13 1 C3 CONECT C3 3 O13 N2 C4 CONECT N2 3 C3 C1 H14 CONECT C1 3 N2 C6 C10 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C10 3 C1 C11 C9 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C7 H6 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 S14 CONECT C9 3 C10 C8 H8 CONECT S14 2 C8 C15 CONECT C15 3 S14 N19 N16 CONECT N19 3 C15 C18 C20 CONECT C18 3 N19 C17 H9 CONECT C20 4 N19 H10 H11 H12 CONECT N16 2 C15 C17 CONECT C17 3 C18 N16 H13 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C17 CONECT H14 1 N2 END HET 926 33 HETNAM 926 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridi HETNAM 2 926 n-2(1H)-one FORMUL 926 C15 H13 N3 O1 S1 RESIDUE 928 22 CONECT N15 1 C14 CONECT C14 2 N15 C4 CONECT C4 3 C14 C3 C5 CONECT C3 3 C4 N2 H3 CONECT N2 2 C3 N1 CONECT C5 3 C4 N13 N1 CONECT N13 3 C5 HN13 HN1A CONECT N1 3 N2 C5 C6 CONECT C6 3 N1 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL12 C8 CONECT CL12 1 C9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 END HET 928 22 HETNAM 928 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile FORMUL 928 C10 H7 Cl1 N4 RESIDUE 929 113 CONECT O6 1 C34 CONECT C34 3 O6 N4 C30 CONECT N4 3 C34 C35 HN4 CONECT C35 4 N4 C36 C37 H35 CONECT C36 3 C35 C42 C38 CONECT C42 3 C36 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C36 C39 H38 CONECT C37 4 C35 H37 H37A H37B CONECT C30 3 C34 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N5 C33 CONECT N5 3 C32 S C43 CONECT S 4 N5 O8 C44 O7 CONECT O8 1 S CONECT C44 4 S H44 H44A H44B CONECT O7 1 S CONECT C43 4 N5 H43 H43A H43B CONECT C33 3 C32 C27 H33 CONECT C29 3 C30 C27 H29 CONECT C27 3 C33 C29 C28 CONECT C28 3 C27 O5 N1 CONECT O5 1 C28 CONECT N1 3 C28 C5 HN1 CONECT C5 4 N1 C6 C1 H5 CONECT C6 4 C5 O2 H6 H6A CONECT O2 2 C6 C20 CONECT C20 4 O2 C21 H20 H20A CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 F1 C24 CONECT F1 1 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F2 C22 CONECT F2 1 C23 CONECT C22 3 C21 C23 H22 CONECT C1 4 C5 O1 C3 H1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 C2 H3 H3A CONECT C2 4 C3 C7 C4 H2 CONECT C7 4 C2 H7 H7A H7B CONECT C4 3 C2 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C8 HN2 CONECT C8 4 N2 C10 C9 H8 CONECT C10 4 C8 C12 C11 H10 CONECT C12 4 C10 H12 H12A H12B CONECT C11 4 C10 H11 H11A H11B CONECT C9 3 C8 O4 N3 CONECT O4 1 C9 CONECT N3 3 C9 C13 HN3 CONECT C13 4 N3 C14 H13 H13A CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT HN4 1 N4 CONECT H35 1 C35 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H31 1 C31 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET 929 113 HETSYN 929 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3, HETSYN 2 929 5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl HETSYN 3 929 (METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAM HETSYN 4 929 IDE HETNAM 929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy HETNAM 2 929 -5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino) HETNAM 3 929 butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsul HETNAM 4 929 fonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarbo HETNAM 5 929 xamide FORMUL 929 C44 H53 F2 N5 O8 S1 RESIDUE 92G 21 CONECT O7 2 C1 HO7 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 O7 C6 C2 CONECT C3 3 C2 C4 H3 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 C8 CONECT C8 3 C4 C12 N9 CONECT C10 3 S11 N9 N13 CONECT C12 3 C8 S11 H12 CONECT S11 2 C10 C12 CONECT N9 2 C8 C10 CONECT N13 3 C10 HN13 HN1A CONECT HO7 1 O7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 END HET 92G 21 HETNAM 92G 4-(2-amino-1,3-thiazol-4-yl)phenol FORMUL 92G C9 H8 N2 O1 S1 RESIDUE 92M 68 CONECT C4 3 C5 N3 NAE CONECT C5 3 C4 C6 NBG CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAT 4 CAU NAS HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAW CAX HAV CONECT OAW 2 CAV HOAW CONECT CAX 4 CAV CAY HAX HAXA CONECT CAY 4 CAX NAS HAY HAYA CONECT NAS 3 CAT CAY CAR CONECT CAR 3 NAS CAZ CAQ CONECT CAZ 3 CAR CBA HAZ CONECT CBA 3 CAZ OBB CAO CONECT OBB 2 CBA CBC CONECT CBC 4 OBB HBC HBCA HBCB CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CBA CAP NAN CONECT NAN 3 CAO C2 HNAN CONECT C2 3 N1 N3 NAN CONECT NBG 3 C5 CBH CAB CONECT CBH 4 NBG HBH HBHA HBHB CONECT CAB 3 NBG OAA CAC CONECT OAA 1 CAB CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC NAE HAD HADA CONECT NAE 3 C4 CAD CAF CONECT CAF 4 NAE CAG CAJ HAF CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAF CAI HAJ HAJA CONECT H6 1 C6 CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HOAW 1 OAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 92M 68 HETSYN 92M 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxy HETSYN 2 92M phenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4 HETSYN 3 92M ,5-b][1,4]diazepin-6-one HETNAM 92M 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyp HETNAM 2 92M henylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4 HETNAM 3 92M ]diazepin-6(7H)-one FORMUL 92M C25 H34 N6 O3 RESIDUE 92P 21 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C9 CONECT C4 3 C1 C8 H4 CONECT N5 3 C6 C9 H5 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C9 3 N3 N5 C8 CONECT C10 3 C7 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT C13 4 O12 H131 H132 H133 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 92P 21 HETNAM 92P 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID FORMUL 92P C9 H8 N2 O2 RESIDUE 930 56 CONECT F2 1 C21 CONECT C21 3 F2 C15 C24 CONECT C15 3 C21 C22 N2 CONECT C22 3 C15 C26 H22 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 C24 CONECT C28 4 C27 C7 N4 H28 CONECT C7 4 C28 C11 H71C H72C CONECT C11 4 C7 C8 H111 H112 CONECT C8 4 C11 N4 H81C H82C CONECT N4 3 C28 C8 H4 CONECT C24 3 C21 C27 H24 CONECT N2 3 C15 C50 C14 CONECT C50 3 N2 O3 C12 CONECT O3 1 C50 CONECT C12 4 C50 C13 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 3 S1 C16 C5 CONECT C16 3 C6 C18 H16 CONECT C18 3 C16 C17 H18 CONECT C17 3 C18 C4 C9 CONECT C4 3 C17 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C9 3 C17 C1 H9 CONECT C1 3 C9 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H4 1 N4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H16 1 C16 CONECT H5 1 C5 CONECT H18 1 C18 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 END HET 930 56 HETNAM 930 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL HETNAM 2 930 }-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE FORMUL 930 C24 H23 Cl1 F1 N3 O3 S1 RESIDUE 931 56 CONECT F1 1 C7 CONECT C7 3 F1 C6 C8 CONECT C6 3 C7 C11 H6 CONECT C1 4 N1 C80 H11C H12C CONECT N1 3 C1 C28 H1 CONECT C11 3 C6 C10 C28 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N2 CONECT N2 3 C8 C25 C12 CONECT C25 3 N2 O3 C14 CONECT O3 1 C25 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C25 C13 N3 H14 CONECT N3 3 C14 S1 H3 CONECT S1 4 N3 O2 O1 C15 CONECT C70 4 C80 C28 H701 H702 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C15 3 S1 C24 C16 CONECT C80 4 C1 C70 H801 H802 CONECT C24 3 C15 C23 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C23 3 C24 C18 C22 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT C28 4 N1 C11 C70 H28 CONECT H6 1 C6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 N1 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H28 1 C28 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 N3 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET 931 56 HETNAM 931 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHEN HETNAM 2 931 YL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE FORMUL 931 C24 H23 Cl1 F1 N3 O3 S1 RESIDUE 932 43 CONECT C1 3 N2 C6 C7 CONECT N2 3 C1 C3 C11 CONECT C3 3 N2 C4 O26 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C1 C5 C10 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT C11 4 N2 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 H17 CONECT C18 3 C17 C19 C25 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 N21 N24 CONECT N21 3 C20 N22 HN21 CONECT N22 2 N21 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C20 C23 CONECT C25 4 C18 H25 H25A H25B CONECT O26 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN21 1 N21 END HET 932 43 HETNAM 932 N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-( HETNAM 2 932 2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide FORMUL 932 C18 H17 N5 O2 S1 RESIDUE 933 43 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 N4 C10 CONECT N4 2 C3 C6 CONECT C5 3 N1 C6 N9 CONECT C6 3 N4 C5 C7 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 4 C3 C11 C12 H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C10 C11 H7 H8 CONECT C13 3 C7 N14 O15 CONECT N14 3 C13 C16 H9 CONECT O15 1 C13 CONECT C16 4 N14 C17 C21 H10 CONECT C17 4 C16 C18 C19 C20 CONECT C18 4 C17 H11 H12 H13 CONECT C19 4 C17 H14 H15 H16 CONECT C20 4 C17 H17 H18 H19 CONECT C21 4 C16 H20 H21 H22 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 END HET 933 43 HETNAM 933 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrol HETNAM 2 933 o[2,3-b]pyrazine-7-carboxamide FORMUL 933 C16 H22 N4 O1 RESIDUE 935 54 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C18 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 O13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C27 C28 CONECT C18 3 C6 N19 H18 CONECT N19 2 C18 HN19 CONECT C20 4 C9 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N25 C28 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 N17 C26 H27 H27A CONECT C28 4 N17 C24 H28 H28A CONECT C29 4 N25 H29 H29A H29B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H18 1 C18 CONECT HN19 1 N19 END HET 935 54 HETNAM 935 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trif HETNAM 2 935 luoromethyl)phenyl}pyridin-2-yl)methanimine FORMUL 935 C21 H25 F3 N4 O1 RESIDUE 936 42 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 O44 CONECT N7 3 C3 C8 C12 CONECT C8 3 N7 C9 C37 CONECT C9 3 C4 C8 C19 CONECT O10 1 C5 CONECT O11 1 C2 CONECT C12 4 N7 H121 H122 H123 CONECT C19 4 C9 O20 H191 H192 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 N34 CONECT C28 3 C27 C29 H281 CONECT C29 3 C24 C28 H291 CONECT N34 3 C27 O35 O36 CONECT O35 1 N34 CONECT O36 1 N34 CONECT C37 4 C8 H371 H372 H373 CONECT O44 2 C6 C45 CONECT C45 4 O44 H451 H452 H453 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 936 42 HETNAM 936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4 HETNAM 2 936 ,7-DIONE FORMUL 936 C18 H16 N2 O6 RESIDUE 937 65 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N14 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 N3 C5 C10 CONECT C7 4 C8 C9 H71C H72C CONECT C8 4 C5 C7 H81C H82C CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C29 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C15 CONECT N14 3 C2 C17 H14 CONECT C15 3 C13 O16 N28 CONECT O16 1 C15 CONECT C17 3 N14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N32 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 F25 F26 F27 CONECT F25 1 C24 CONECT F26 1 C24 CONECT F27 1 C24 CONECT N28 3 C15 H281 H282 CONECT C29 4 N11 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT N32 3 C19 C33 C37 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 C36 C38 CONECT C36 4 N35 C37 H361 H362 CONECT C37 4 N32 C36 H371 H372 CONECT C38 4 N35 H381 H382 H383 CONECT H4 1 C4 CONECT H14 1 N14 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 937 65 HETNAM 937 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TR HETNAM 2 937 IFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G] HETNAM 3 937 INDAZOLE-3-CARBOXAMIDE FORMUL 937 C24 H27 F3 N8 O3 RESIDUE 939 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C16 H7 CONECT C8 3 C4 N9 C12 CONECT N9 3 C8 C10 C27 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C8 C11 H12 CONECT C13 3 C11 N14 O15 CONECT N14 3 C13 H141 H142 CONECT O15 1 C13 CONECT C16 3 N7 C17 C21 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N28 CONECT C21 3 C16 C20 H21 CONECT O22 2 C17 C23 CONECT C23 4 O22 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT C27 4 N9 H271 H272 H273 CONECT N28 3 C20 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C34 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT C34 4 N31 H341 H342 H343 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 939 58 HETNAM 939 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO HETNAM 2 939 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBO HETNAM 3 939 XAMIDE FORMUL 939 C22 H24 F3 N7 O2 RESIDUE 93A 38 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C5' H2 CONECT C5' 4 C2 O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET 93A 38 HETNAM 93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2 HETNAM 2 93A L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN HETNAM 3 93A -2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL 93A C9 H13 N4 O10 P1 S1 RESIDUE 93G 40 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CG 3 C2' CD1 CD2 CONECT OH 2 CZ HOH CONECT CN 3 NN ON CE2 CONECT NN 3 CN HNN HNNA CONECT ON 1 CN CONECT CZ 3 OH CE1 CE2 CONECT C1' 4 N9 C2' H1' H1'A CONECT C2' 3 CG C1' O2' CONECT O2' 1 C2' CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CN CZ CD2 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HOH 1 OH CONECT HNN 1 NN CONECT HNNA 1 NN CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 END HET 93G 40 HETNAM 93G 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUA HETNAM 2 93G NINE FORMUL 93G C15 H15 N6 O4 1+ RESIDUE 93N 52 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C18 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 O13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C27 C28 CONECT C18 2 C6 N19 CONECT N19 1 C18 CONECT C20 4 C9 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N25 C28 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 N17 C26 H27 H27A CONECT C28 4 N17 C24 H28 H28A CONECT C29 4 N25 H29 H29A H29B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 93N 52 HETNAM 93N 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluorome HETNAM 2 93N thyl)phenyl}pyridine-2-carbonitrile FORMUL 93N C21 H23 F3 N4 O1 RESIDUE 941 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 N1 C11 C7 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 O9 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 C15 O1 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT O9 2 C10 C41 CONECT C8 4 C16 C24 O2 H8 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT C16 3 C8 O3 O5 CONECT C24 3 C8 O6 O7 CONECT O6 2 C24 HO6 CONECT O7 1 C24 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT O13 2 C36 H13 CONECT O3 1 C16 CONECT O5 2 C16 HO5 CONECT O2 2 C2 C8 CONECT C41 4 O9 C42 C43 C44 CONECT C42 4 C41 H421 H422 H423 CONECT C43 4 C41 H431 H432 H433 CONECT C44 4 C41 H441 H442 H443 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H13 1 O13 CONECT HO5 1 O5 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET 941 79 HETSYN 941 COMPOUND 15 HETNAM 941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METH HETNAM 2 941 OXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MA HETNAM 3 941 LONIC ACID FORMUL 941 C29 H36 N2 O12 RESIDUE 942 43 CONECT CAW 4 CAX HAW1 HAW2 HAW3 CONECT CAX 4 CAW CAV HAX1 HAX2 CONECT CAV 4 CAX CAU HAV1 HAV2 CONECT CAU 4 CAV NAQ HAU1 HAU2 CONECT NAQ 3 CAU CAR CAP CONECT CAR 3 NAQ NAS CAI CONECT NAS 3 CAR HAS1 HAS2 CONECT CAP 3 NAQ OAO NAG CONECT OAO 1 CAP CONECT NAG 3 CAP CAH HAG CONECT CAH 3 NAG OAA CAI CONECT OAA 1 CAH CONECT CAI 3 CAR CAH NAJ CONECT NAJ 3 CAI CAB CAK CONECT CAB 4 NAJ HAB1 HAB2 HAB3 CONECT OAT 1 CAK CONECT CAE 3 CAD CAF HAE CONECT CAD 3 CAE CAL HAD CONECT CAL 3 CAD CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAK 3 NAJ OAT CAN CONECT CAN 3 CAM CAK CAF CONECT CAF 3 CAE CAN HAF CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT HAG 1 NAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 942 43 HETNAM 942 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-y HETNAM 2 942 l]-N-methyl-benzamide FORMUL 942 C16 H20 N4 O3 RESIDUE 94M 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 CL6 CONECT CL6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAH CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 CAN HAB HABA HABB CONECT CAC 4 CAP HAC HACA HACB CONECT CAF 3 NAI CAN HAF CONECT CAH 4 N9 CAR HAH HAHA CONECT NAI 2 CAF CAR CONECT OAM 2 CAA CAS CONECT CAN 3 CAB CAF CAS CONECT CAP 3 CAC CAR CAS CONECT CAR 3 CAH NAI CAP CONECT CAS 3 OAM CAN CAP CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET 94M 37 HETNAM 94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl] HETNAM 2 94M -9H-purin-2-amine FORMUL 94M C14 H15 Cl1 N6 O1 RESIDUE 950 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 950 44 HETSYN 950 CRA_10950 HETNAM 950 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 950 L}-6-ISOBUTOXYBENZENOLATE FORMUL 950 C18 H19 F1 N4 O2 RESIDUE 951 37 CONECT CAA 3 OAC CAD CAF CONECT CAB 3 CAE CAK CAQ CONECT OAC 2 CAA CAG CONECT CAD 3 CAA CAL CAR CONECT CAE 3 CAB OAM OAO CONECT CAF 3 CAA CAI HAF CONECT CAG 3 OAC CAI CAJ CONECT NAH 2 CAJ NAN CONECT CAI 3 CAF CAG HAI CONECT CAJ 3 CAG NAH HAJ CONECT CAK 3 CAB NAN CAS CONECT CAL 3 CAD CLAP CAT CONECT OAM 2 CAE HOAM CONECT NAN 3 NAH CAK HNAN CONECT OAO 1 CAE CONECT CLAP 1 CAL CONECT CAQ 3 CAB CAU HAQ CONECT CAR 3 CAD CAV HAR CONECT CAS 3 CAK CAW HAS CONECT CAT 3 CAL CAX HAT CONECT CAU 3 CAQ CAW HAU CONECT CAV 3 CAR CAX HAV CONECT CAW 3 CAS CAU HAW CONECT CAX 3 CAT CAV HAX CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HOAM 1 OAM CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET 951 37 HETNAM 951 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hy HETNAM 2 951 drazino]benzoic acid FORMUL 951 C18 H13 Cl1 N2 O3 RESIDUE 956 45 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAC CAE NAG CONECT NAG 3 CAF CAH CAL CONECT CAH 3 NAG CAI OAK CONECT CAI 3 CAH CAJ CAZ CONECT CAJ 3 CAE CAI NAM CONECT OAK 1 CAH CONECT CAL 4 NAG HAL HALA HALB CONECT NAM 3 CAJ CAN CAR CONECT CAN 4 NAM CAO HAN HANA CONECT CAO 4 CAN NAP HAO HAOA CONECT NAP 3 CAO CAQ CAS CONECT CAQ 4 NAP CAR HAQ HAQA CONECT CAR 4 NAM CAQ HAR HARA CONECT CAS 3 NAP OAT CAU CONECT OAT 1 CAS CONECT CAU 3 CAS SAV CAY CONECT SAV 2 CAU CAW CONECT CAW 3 SAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAU CAX HAY CONECT CAZ 2 CAI NBA CONECT NBA 1 CAZ CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY END HET 956 45 HETNAM 956 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1- HETNAM 2 956 yl]-1,2-dihydroquinoline-3-carbonitrile FORMUL 956 C20 H18 N4 O2 S1 RESIDUE 957 63 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N3 O19 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C20 H4 CONECT C5 4 C4 C6 O29 H5 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C30 C31 CONECT C9 3 C8 C10 S13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 S13 H12 CONECT S13 2 C9 C12 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C15 H18 H18A H18B CONECT O19 1 C2 CONECT C20 4 C4 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 F28 CONECT C26 3 C21 C25 H26 CONECT F27 1 C23 CONECT F28 1 C25 CONECT O29 2 C5 HO29 CONECT C30 4 C8 C31 H30 H30A CONECT C31 4 C8 C30 H31 H31A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET 957 63 HETNAM 957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethy HETNAM 2 957 lpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropy HETNAM 3 957 l]acetamide FORMUL 957 C24 H32 F2 N2 O2 S1 RESIDUE 959 28 CONECT O15 1 C13 CONECT C13 3 O15 C16 C12 CONECT C16 4 C13 H16 H16A H16B CONECT C12 4 C13 N10 H12 H12A CONECT N10 3 C12 C9 HN10 CONECT C9 3 N10 O11 O8 CONECT O11 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C5 H7 H7A CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET 959 28 HETNAM 959 benzyl (2-oxopropyl)carbamate FORMUL 959 C11 H13 N1 O3 RESIDUE 961 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 961 55 HETSYN 961 BMS961 HETNAM 961 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-T HETNAM 2 961 ETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 961 C23 H26 F1 N1 O4 RESIDUE 964 58 CONECT O31 1 C29 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 N4 O3 CONECT N4 3 C2 C5 H4 CONECT O3 1 C2 CONECT C29 3 O31 O30 C24 CONECT O30 2 C29 H30 CONECT C24 3 C29 N25 C22 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 C22 CONECT C22 3 C24 N28 C21 CONECT C21 3 C22 O23 N20 CONECT O23 1 C21 CONECT N20 3 C21 C17 H20 CONECT C17 4 N20 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C13 H191 H192 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C13 H151 H152 CONECT C13 4 C19 C15 C12 H13 CONECT C12 3 C13 O14 N11 CONECT O14 1 C12 CONECT N11 3 C12 C10 H11 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 S8 H91 H92 CONECT S7 2 C6 S8 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 S7 C5 H61 H62 CONECT S8 2 C9 S7 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H4 1 N4 CONECT H30 1 O30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H20 1 N20 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H11 1 N11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 964 58 HETSYN 964 SP7343-SP7964 HETNAM 964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYL HETNAM 2 964 CARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC A HETNAM 3 964 CID FORMUL 964 C19 H27 N5 O5 S2 RESIDUE 965 72 CONECT O37 2 C35 H37 CONECT C35 3 O37 O36 C34 CONECT O36 1 C35 CONECT C34 4 C35 C32 H341 H342 CONECT C32 3 C34 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 O27 C33 CONECT O27 2 C28 C26 CONECT C26 4 O27 C25 H261 H262 CONECT C25 4 C26 C17 H251 H252 CONECT C17 4 C25 N09 H171 H172 CONECT N09 3 C17 C16 C08 CONECT C16 4 N09 C18 H161 H162 CONECT C18 3 C16 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C39 CONECT C19 3 C18 C20 CL4 CONECT CL4 1 C19 CONECT C39 4 C20 F41 F40 F42 CONECT F41 1 C39 CONECT F40 1 C39 CONECT F42 1 C39 CONECT C08 4 N09 C07 H081 H082 CONECT C07 4 C08 C01 C10 H07 CONECT C01 3 C07 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C10 3 C07 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H111 CONECT C33 3 C32 C28 H33 CONECT H37 1 O37 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H07 1 C07 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H33 1 C33 END HET 965 72 HETNAM 965 [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny HETNAM 2 965 lethyl)amino}propoxy)phenyl]acetic acid FORMUL 965 C33 H31 Cl1 F3 N1 O3 RESIDUE 968 39 CONECT O21 2 C20 H21 CONECT C20 3 O21 O22 C18 CONECT O22 1 C20 CONECT C18 3 C20 O23 N17 CONECT O23 1 C18 CONECT N17 3 C18 C19 C13 CONECT C19 3 N17 C24 C28 CONECT C24 3 C19 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C27 C33 CONECT C33 3 C28 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C13 3 N17 C12 C4 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C3 H10 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 O36 C5 CONECT O36 2 C6 H36 CONECT C5 3 C6 C4 H5 CONECT C4 3 C13 C3 C5 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 O35 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H36 1 O36 CONECT H5 1 C5 END HET 968 39 HETSYN 968 COMPOUND 8B HETNAM 968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC AC HETNAM 2 968 ID FORMUL 968 C19 H13 N1 O6 RESIDUE 972 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 972 44 HETSYN 972 CRA_10972 HETNAM 972 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 972 L}-6-ISOBUTOXYBENZENOLATE FORMUL 972 C18 H19 Cl1 N4 O2 RESIDUE 973 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C12 C15 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL1 1 C19 CONECT O3 2 C13 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO3 1 O3 END HET 973 38 HETNAM 973 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLEN HETNAM 2 973 E)FURAN-2(5H)-ONE FORMUL 973 C21 H13 Cl1 O3 RESIDUE 974 68 CONECT O1 2 C11 C6 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O11 CONECT O11 2 C16 HO11 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 F2 C4 CONECT F2 1 C3 CONECT C4 3 C3 N5 O2 CONECT N5 3 C4 C6 HN5 CONECT C6 3 O1 C1 N5 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 C37 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 N31 C35 H361 H362 CONECT C37 3 C33 O31 O32 CONECT O31 2 C37 HO31 CONECT O32 1 C37 CONECT O2 2 C4 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C30 C28 CONECT C30 4 N21 H301 H302 H303 CONECT N22 2 C27 C29 CONECT C28 3 N21 C29 H28 CONECT C29 3 N22 C28 H29 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN5 1 N5 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HO31 1 O31 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H28 1 C28 CONECT H29 1 C29 END HET 974 68 HETSYN 974 ZK-806974 HETNAM 974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4, HETNAM 2 974 5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4- HETNAM 3 974 YL]PIPERIDINE-3-CARBOXYLIC ACID FORMUL 974 C28 H27 F2 N6 O5 1+ RESIDUE 976 45 CONECT N 2 C4 C7 CONECT CL 1 C1 CONECT C1 3 CL C2 C6 CONECT O1 1 C12 CONECT C2 3 C1 C3 H2 CONECT O2 2 C12 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N C3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 3 N C8 C16 CONECT C8 3 C7 C9 C11 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C17 C21 CONECT C11 4 C8 C12 C13 H11 CONECT C12 3 O1 O2 C11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 H16 H16A H16B CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 H21 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 976 45 HETNAM 976 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentano HETNAM 2 976 ic acid FORMUL 976 C21 H20 Cl1 N1 O2 RESIDUE 977 23 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 BR6 C7 CONECT BR6 1 C5 CONECT C7 3 C5 O8 N9 CONECT O8 2 C7 HO8 CONECT N9 2 C2 C7 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO8 1 O8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 977 23 HETNAM 977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL FORMUL 977 C10 H8 Br1 N3 O1 RESIDUE 979 55 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 O8 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N6 N11 CONECT N6 2 C1 C5 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C44 CONECT C10 3 C4 C9 C33 CONECT N11 3 C5 C12 HN11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N16 H131 H132 CONECT N16 3 C13 C2 C7 CONECT C33 3 C10 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C44 3 C9 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT C2 4 N16 C11 H21 H22 CONECT C7 4 N16 C15 H2 H7 CONECT C11 4 C2 N1 H111 H112 CONECT C15 4 C7 N1 H3 H15 CONECT N1 3 C11 C15 HN1 CONECT H1 1 C1 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C15 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H15 1 C15 END HET 979 55 HETSYN 979 FURANOPYRIDIMIDINE 1 HETNAM 979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMI HETNAM 2 979 DIN-4-AMINE FORMUL 979 C24 H25 N5 O1 RESIDUE 97B 65 CONECT O1 1 C20 CONECT C20 3 O1 N5 C17 CONECT N5 3 C20 C24 C21 CONECT C24 4 N5 C23 H24 H24A CONECT C23 4 C24 N6 H23 H23A CONECT N6 3 C23 C25 C22 CONECT C25 4 N6 H25 H25A H25B CONECT C22 4 N6 C21 H22 H22A CONECT C21 4 N5 C22 H21 H21A CONECT C17 3 C20 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 N4 CONECT N4 3 C14 C13 HN4 CONECT C13 3 N4 N3 N2 CONECT N3 2 C13 C10 CONECT N2 2 C13 C12 CONECT C12 3 N2 C9 H12 CONECT C9 3 C12 C10 C8 CONECT C10 3 N3 C9 C3 CONECT C8 4 C9 N1 H8 H8A CONECT N1 2 C8 C7 CONECT C7 3 N1 C2 C11 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 CL1 CONECT CL1 1 C6 CONECT C11 3 C7 C26 C30 CONECT C26 3 C11 F2 C27 CONECT F2 1 C26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 F1 CONECT F1 1 C30 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 97B 65 HETNAM 97B 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazi HETNAM 2 97B n-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin HETNAM 3 97B -2-amine FORMUL 97B C30 H25 Cl1 F2 N6 O1 RESIDUE 980 65 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 S4 C24 CONECT S4 2 C3 C5 CONECT C5 3 S4 C6 C10 CONECT C6 3 C2 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 C17 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N11 CONECT N11 3 C10 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 C8 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 N23 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C20 HN23 HN2A CONECT C24 4 C3 N25 H24 H24A CONECT N25 3 C24 C26 C30 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 C31 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 N25 C29 H30 H30A CONECT C31 3 N28 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 C35 O36 H33 CONECT C35 4 C33 H35 H35A H35B CONECT O36 2 C33 HO36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET 980 65 HETNAM 980 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morph HETNAM 2 980 olin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin- HETNAM 3 980 1-yl)-2-hydroxypropan-1-one FORMUL 980 C23 H30 N8 O3 S1 RESIDUE 982 24 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 HC3 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 S10 CONECT C6 3 C1 C5 C12 CONECT S10 2 C5 C11 CONECT C11 3 S10 C12 C13 CONECT C12 3 C6 C11 O15 CONECT C13 3 C11 O14 O21 CONECT O14 1 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 O20 O22 CONECT O20 1 C17 CONECT O21 2 C13 H21 CONECT O22 2 C17 H22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 O21 CONECT H22 1 O22 END HET 982 24 HETNAM 982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC AC HETNAM 2 982 ID FORMUL 982 C10 H7 N1 O5 S1 RESIDUE 983 84 CONECT C49 3 C50 C48 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C48 H53 CONECT C48 3 C49 C53 C47 CONECT C47 4 C48 O46 H471 H472 CONECT O46 2 C47 C44 CONECT C44 3 O46 O45 N43 CONECT O45 1 C44 CONECT N43 3 C44 C34 HN43 CONECT C34 4 N43 C35 C33 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C36 C40 H39 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN43 1 N43 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 xxCONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 983 84 HETNAM 983 (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10- HETNAM 2 983 HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIA HETNAM 3 983 ZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE FORMUL 983 C31 H40 N3 O8 P1 S1 RESIDUE 984 63 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 C16 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C35 CONECT C5 3 N1 C4 C36 CONECT C6 4 N1 C7 HC61 HC62 CONECT C7 4 C6 C10 HC71 HC72 CONECT C10 4 C7 H101 H102 H103 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 C31 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C16 C20 H211 H212 CONECT C31 4 N19 H311 H312 H313 CONECT C35 3 C4 C37 C41 CONECT C36 3 C5 C47 N51 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 CL45 CONECT C39 3 C38 C40 CL46 CONECT C40 3 C39 C41 H40 CONECT C41 3 C35 C40 H41 CONECT CL45 1 C38 CONECT CL46 1 C39 CONECT C47 3 C36 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 N49 N51 N54 CONECT N51 2 C36 C50 CONECT N54 3 C50 C55 H54 CONECT C55 4 N54 C56 C57 H55 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C55 C56 H571 H572 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 END HET 984 63 HETNAM 984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PI HETNAM 2 984 PERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL HETNAM 3 984 }AMINE FORMUL 984 C25 H30 Cl2 N6 RESIDUE 985 47 CONECT C1 3 N2 C6 C13 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N1 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT N1 3 C3 C2 C7 CONECT C2 4 N1 C11 H2 H2A CONECT C11 4 C2 N3 H11 H11A CONECT N3 3 C11 C5 C8 CONECT C5 4 N3 C14 H5 H5A CONECT C14 4 C5 C7 H14 H14A CONECT C7 4 N1 C14 H7 H7A CONECT C8 4 N3 H8 H8A H8B CONECT C10 3 C16 C15 H10 CONECT C16 3 C10 C12 H16 CONECT C12 3 C16 C13 H12 CONECT C13 3 C1 C12 C17 CONECT C17 3 C13 C15 H17 CONECT C15 3 C10 C17 C18 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C9 H19 CONECT C9 3 C19 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO1 1 O1 END HET 985 47 HETNAM 985 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]p HETNAM 2 985 henyl}prop-2-enoic acid FORMUL 985 C19 H22 N4 O2 RESIDUE 988 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 C19 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 3 C2 C15 H13 CONECT C15 3 C13 C17 C35 CONECT C17 3 C15 C19 H17 CONECT C19 3 C3 C17 C22 CONECT C22 3 C19 C24 C28 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 C26 N50 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C22 C27 H28 CONECT C35 4 C15 C37 H35 H35A CONECT C37 3 C35 C39 C43 CONECT C39 3 C37 C40 H39 CONECT C40 3 C39 N41 H40 CONECT N41 2 C40 C42 CONECT C42 3 N41 C43 H42 CONECT C43 3 C37 C42 H43 CONECT N50 3 C25 O52 O54 CONECT O52 1 N50 CONECT O54 1 N50 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 END HET 988 41 HETNAM 988 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline FORMUL 988 C21 H15 N3 O2 RESIDUE 989 70 CONECT O22 2 C21 H22 CONECT C21 3 O22 O23 C18 CONECT O23 1 C21 CONECT C18 3 C21 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C19 C10 CONECT C19 3 N17 C28 C24 CONECT C28 3 C19 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C19 C25 C33 CONECT C33 3 C24 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C10 3 N17 C9 C4 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C36 CONECT C3 3 C7 C4 C2 CONECT C4 3 C10 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C36 4 C7 C37 H361 H362 CONECT C37 4 C36 N41 C40 H37 CONECT N41 3 C37 C61 H41 CONECT C61 3 N41 O66 C62 CONECT O66 1 C61 CONECT C62 4 C61 H621 H622 H623 CONECT C40 3 C37 O43 N44 CONECT O43 1 C40 CONECT N44 3 C40 C45 H44 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 C49 H461 H462 CONECT C49 4 C46 C52 H491 H492 CONECT C52 4 C49 C55 H521 H522 CONECT C55 4 C52 H551 H552 H553 CONECT H22 1 O22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H35 1 O35 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H44 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET 989 70 HETSYN 989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHE HETSYN 2 989 NYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE HETNAM 989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALE HETNAM 2 989 N-1-YL]-OXALYL-AMINO}-BENZOIC ACID FORMUL 989 C29 H31 N3 O7 RESIDUE 98J 17 CONECT C12 3 O14 O13 C3 CONECT O1 1 C2 CONECT O14 1 C12 CONECT O13 2 C12 H13 CONECT C3 4 C12 C2 H31C H32C CONECT C2 3 O1 C3 C9 CONECT C9 4 C2 C10 H91C H92C CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 H11 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H13 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 O11 END HET 98J 17 HETNAM 98J 5-HYDROXY-3-OXOPENTANOIC ACID FORMUL 98J C5 H8 O4 RESIDUE 98P 54 CONECT N22 3 C3 HN22 HN2A CONECT C3 4 N22 C4 C2 H3 CONECT C4 3 C3 O26 N23 CONECT O26 1 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C5 C9 CONECT C5 3 C1 C6 H5 CONECT C9 3 C1 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N23 3 C4 C10 C16 CONECT C10 4 N23 C11 C14 H10 CONECT C11 3 C10 O27 N24 CONECT O27 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N23 C15 H16 H16A CONECT C12 4 C13 N24 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N25 H17 CONECT C18 4 N25 H18 H18A H18B CONECT C19 3 C20 N25 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 CL28 CONECT N24 3 C11 C12 HN24 CONECT N25 3 C17 C18 C19 CONECT CL28 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN24 1 N24 END HET 98P 54 HETNAM 98P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)met HETNAM 2 98P hyl]-L-prolinamide FORMUL 98P C21 H26 Cl1 N4 O2 1+ RESIDUE 991 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET 991 46 HETSYN 991 CRA_10991 HETNAM 991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(C HETNAM 2 991 YCLOPENTYLOXY)BENZENOLATE FORMUL 991 C20 H20 Cl1 N3 O2 RESIDUE 993 55 CONECT C35 4 N34 H351 H352 H353 CONECT N34 3 C35 C33 HN34 CONECT C33 3 N34 N32 N29 CONECT N32 2 C33 C31 CONECT C31 3 N32 C30 H31 CONECT C30 3 C31 N29 H30 CONECT N29 3 C33 C30 C28 CONECT C28 4 N29 C25 H281 H282 CONECT C25 3 C28 C26 C24 CONECT C26 3 C25 CL3 C22 CONECT CL3 1 C26 CONECT C24 3 C25 S23 H24 CONECT S23 2 C24 C22 CONECT C22 3 C26 S23 C20 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C12 HN19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 O17 C14 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 O10 N7 CONECT O10 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 3 N7 C6 N2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 N2 H3 CONECT N2 2 C1 C3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HN34 1 N34 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 C24 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET 993 55 HETNAM 993 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHEN HETNAM 2 993 E-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLC HETNAM 3 993 ARBAMOYL)-6-METHOXY-PHENYL]-AMIDE FORMUL 993 C23 H19 Cl3 N6 O3 S1 RESIDUE 994 54 CONECT C1 3 C2 C6 O22 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C32 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 H14 CONECT N15 2 C10 C14 CONECT O17 2 C6 C18 CONECT C18 4 O17 H181 H182 H183 CONECT O22 2 C1 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C32 3 C12 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 2 C35 C37 CONECT C37 3 C32 N36 N41 CONECT N41 3 C37 C42 HN41 CONECT C42 3 N41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN41 1 N41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET 994 54 HETNAM 994 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1, HETNAM 2 994 3,5-triazin-2-amine FORMUL 994 C23 H22 N6 O3 RESIDUE 995 66 CONECT CX 3 CY CZ OX CONECT CY 4 CX C6 N2 HY CONECT CZ 3 CX S1 N1 CONECT OX 1 CX CONECT S1 2 CZ C2 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 2 CZ C3 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C19 H71 H72 CONECT N2 3 CY C8 HN2 CONECT C8 3 N2 C9 O3 CONECT C9 4 C8 C10 N3 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C9 C13 HN3 CONECT C13 3 N3 C14 O2 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT O2 1 C13 CONECT O3 1 C8 CONECT C19 4 C7 N4 H191 H192 CONECT N4 3 C19 C20 HN4 CONECT C20 4 N4 N5 N6 H20 CONECT N5 3 C20 HN51 HN52 CONECT N6 3 C20 HN61 HN62 CONECT HY 1 CY CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 995 66 HETNAM 995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-C HETNAM 2 995 ARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE FORMUL 995 C20 H36 N6 O3 S1 RESIDUE 996 72 CONECT O21 1 C6 CONECT C6 3 O21 C5 N7 CONECT C5 4 C6 H1 H2 H3 CONECT N7 3 C6 C8 H4 CONECT C8 4 N7 C13 C9 H5 CONECT C13 4 C8 C22 H6 H7 CONECT C22 3 C13 C23 C27 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C25 H9 CONECT C25 3 C24 C26 H10 CONECT C26 3 C25 C27 H11 CONECT C27 3 C22 C26 H12 CONECT C9 4 C8 O1 C10 H13 CONECT O1 2 C9 H14 CONECT C10 4 C9 N11 H15 H16 CONECT N11 3 C10 C12 H17 CONECT C12 4 N11 C17 C15 H19 CONECT C17 3 C12 C16 C18 CONECT C16 3 C17 C14 N20 CONECT C14 4 C16 C2 H20 H21 CONECT C2 4 C14 C3 C4 C15 CONECT C3 4 C2 H22 H23 H24 CONECT C4 4 C2 H25 H26 H27 CONECT C15 4 C12 C2 H28 H29 CONECT N20 2 C16 N19 CONECT N19 3 N20 C18 C28 CONECT C18 3 C17 N19 H30 CONECT C28 4 N19 C29 H31 H32 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H33 H34 H35 CONECT C31 4 C29 H36 H37 H38 CONECT C32 4 C29 H39 H40 H41 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C9 CONECT H14 1 O1 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 N11 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C3 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C18 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C31 CONECT H39 1 C32 CONECT H40 1 C32 CONECT H41 1 C32 END HET 996 72 HETNAM 996 N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl HETNAM 2 996 -4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1- HETNAM 3 996 phenylbutan-2-yl]acetamide FORMUL 996 C26 H40 N4 O2 RESIDUE 997 81 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H43 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 C10 HN5 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 C11 HW1 HW2 CONECT C8 3 C3 C12 H36 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 C13 O14 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 N15 C16 HPA CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 C20 O21 CONECT C18 4 N15 C19 HR1 HR2 CONECT C19 4 C16 C18 OQ2 HQ1 CONECT C20 4 C17 N22 C23 HTA CONECT O21 1 C17 CONECT N22 3 C20 C24 HN22 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 C28 O29 CONECT C25 4 C23 HT11 HT12 HT13 CONECT C26 4 C23 HT21 HT22 HT23 CONECT C27 4 C23 HT31 HT32 HT33 CONECT C28 4 C24 N30 C31 HAA CONECT O29 1 C24 CONECT N30 3 C28 CNM H30 CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT OQ2 2 C19 C CONECT C 3 OQ2 C5 C22 CONECT C5 3 C C14 HD1 CONECT C14 3 C5 C15 HE1 CONECT C15 3 C14 C21 HZ CONECT C21 3 C15 C22 HE2 CONECT C22 3 C C21 HD2 CONECT H43 1 C2 CONECT H35 1 C4 CONECT HN5 1 N5 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H34 1 C9 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT H33 1 C12 CONECT HPA 1 C13 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HTA 1 C20 CONECT HN22 1 N22 CONECT HT11 1 C25 CONECT HT12 1 C25 CONECT HT13 1 C25 CONECT HT21 1 C26 CONECT HT22 1 C26 CONECT HT23 1 C26 CONECT HT31 1 C27 CONECT HT32 1 C27 CONECT HT33 1 C27 CONECT HAA 1 C28 CONECT H30 1 N30 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM CONECT HD1 1 C5 CONECT HE1 1 C14 CONECT HZ 1 C15 CONECT HE2 1 C21 CONECT HD2 1 C22 END HET 997 81 HETSYN 997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRA HETSYN 2 997 HYDRONAPHTHALEN-1-YL)PROLINAMIDE HETNAM 997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY HETNAM 2 997 L]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETR HETNAM 3 997 AHYDRO-NAPHTHALEN-1-YL)-AMIDE FORMUL 997 C31 H42 N4 O4 RESIDUE 998 70 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H43 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 C10 H44 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 C11 HW1 HW2 CONECT C8 3 C3 C12 H36 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 C13 O14 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 N15 C16 HPA CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 C20 O21 CONECT C18 4 N15 C19 HR1 HR2 CONECT C19 4 C16 C18 HQ1 HQ2 CONECT C20 4 C17 N22 C23 HTA CONECT O21 1 C17 CONECT N22 3 C20 C24 H53 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 C28 O29 CONECT C25 4 C23 HT11 HT12 HT13 CONECT C26 4 C23 HT21 HT22 HT23 CONECT C27 4 C23 HT31 HT32 HT33 CONECT C28 4 C24 N30 C31 HAA CONECT O29 1 C24 CONECT N30 3 C28 CNM H67 CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT H43 1 C2 CONECT H35 1 C4 CONECT H44 1 N5 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H34 1 C9 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT H33 1 C12 CONECT HPA 1 C13 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HQ2 1 C19 CONECT HTA 1 C20 CONECT H53 1 N22 CONECT HT11 1 C25 CONECT HT12 1 C25 CONECT HT13 1 C25 CONECT HT21 1 C26 CONECT HT22 1 C26 CONECT HT23 1 C26 CONECT HT31 1 C27 CONECT HT32 1 C27 CONECT HT33 1 C27 CONECT HAA 1 C28 CONECT H67 1 N30 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM END HET 998 70 HETSYN 998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY HETSYN 2 998 L]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAP HETSYN 3 998 HTHALEN-1-YL)-AMIDE HETNAM 998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHT HETNAM 2 998 HALEN-1-YL)PROLINAMIDE FORMUL 998 C25 H38 N4 O3 RESIDUE 99A 71 CONECT C15 4 C8 H151 H152 H153 CONECT C8 3 C15 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C14 C11 CONECT C14 3 C10 O2 N2 CONECT O2 1 C14 CONECT N2 3 C14 H21N H22N CONECT C11 3 C10 C13 C12 CONECT C13 4 C11 H131 H132 H133 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C6 C5 H1 CONECT C5 4 N1 C30 C4 H5 CONECT C30 4 C5 C29 H301 H302 CONECT C4 4 C5 C1 H41C H42C CONECT C1 4 C4 C2 N3 HA CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C29 H31C H32C CONECT C29 4 C30 C3 N3 H29 CONECT N3 3 C1 C29 C16 CONECT C16 3 N3 C17 N5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT N5 2 C16 C28 CONECT C28 3 N5 C19 H28 CONECT C19 3 C18 C28 C20 CONECT C20 3 C19 O3 N4 CONECT O3 1 C20 CONECT N4 3 C20 C21 H4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 C9 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H12 1 C12 CONECT H1 1 N1 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H29 1 C29 CONECT HA 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H28 1 C28 CONECT H4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H5 1 C5 END HET 99A 71 HETNAM 99A N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabi HETNAM 2 99A cyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxa HETNAM 3 99A mide FORMUL 99A C30 H33 N5 O3 RESIDUE 99B 74 CONECT C1 4 N1 C2 C4 H1 CONECT N1 3 C1 C5 HN1 CONECT O1 1 C8 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C8 C9 HN2 CONECT O2 1 C19 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C11 C12 C16 CONECT O3 1 C26 CONECT C4 4 C1 H4 H4A H4B CONECT N4 2 C16 C17 CONECT C5 3 N1 C6 C25 CONECT N5 3 C26 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C28 CONECT C8 3 O1 N2 C7 CONECT C9 4 N2 C10 C13 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 N3 C10 C15 H11 CONECT C12 4 N3 C13 C14 H12 CONECT C13 4 C9 C12 H13 H13A CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 3 N3 N4 C23 CONECT C17 3 N4 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 O2 C18 C20 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT C23 3 C16 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C25 3 C5 C26 C27 CONECT C26 3 O3 N5 C25 CONECT C27 3 C25 C28 H27 CONECT C28 3 C7 C27 C29 CONECT C29 4 C28 H29 H29A H29B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 99B 74 HETNAM 99B 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylc HETNAM 2 99B arbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-me HETNAM 3 99B thylbenzene-1,4-dicarboxamide FORMUL 99B C29 H37 N5 O3 RESIDUE 99P 50 CONECT N4 3 C3 H4 H5 CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H1 H2 CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H7 CONECT C12 3 C1 C11 H11 CONECT C9 3 C8 C10 H8 CONECT C11 3 C12 C10 H10 CONECT C10 3 C9 C11 H9 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H12 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H16 H17 CONECT C20 4 C19 C21 H18 H19 CONECT C21 4 N6 C20 H20 H21 CONECT N16 3 C14 C17 H13 CONECT C17 4 N16 C18 H14 H15 CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C18 C25 H25 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H3 1 C3 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H7 1 C8 CONECT H11 1 C12 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H12 1 C13 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H13 1 N16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 END HET 99P 50 HETNAM 99P D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide FORMUL 99P C20 H24 N4 O2 RESIDUE 99T 46 CONECT O32 1 C3 CONECT C3 3 O32 O31 CA3 CONECT O31 2 C3 H1 CONECT CA3 4 C3 N3 H2 H3 CONECT N3 3 CA3 C2 H4 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 H5 CONECT CB2 4 CA2 SG2 H6 H7 CONECT SG2 2 CB2 C08 CONECT N2 3 CA2 CD1 H8 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 H9 H10 CONECT CB1 4 CG1 CA1 H11 H12 CONECT CA1 4 CB1 N1 C1 H13 CONECT N1 3 CA1 H14 H15 CONECT C1 3 CA1 O01 O02 CONECT O01 2 C1 H17 CONECT O02 1 C1 CONECT C08 4 SG2 C09 H18 H19 CONECT C09 4 C08 C10 H20 H21 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H22 CONECT H1 1 O31 CONECT H2 1 CA3 CONECT H3 1 CA3 CONECT H4 1 N3 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CB2 CONECT H8 1 N2 CONECT H9 1 CG1 CONECT H10 1 CG1 CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT H13 1 CA1 CONECT H14 1 N1 CONECT H15 1 N1 CONECT H17 1 O01 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 O12 END HET 99T 46 HETSYN 99T S-(propanoic acid)glutathione HETNAM 99T L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine FORMUL 99T C13 H21 N3 O8 S1 RESIDUE 99Z 42 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S26 HN04 HN0B CONECT C05 3 C06 C09 S25 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S25 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O22 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S26 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT C21 4 C11 H21 H21A H21B CONECT O22 1 C09 CONECT O23 1 S26 CONECT O24 1 S26 CONECT S25 2 C05 C07 CONECT S26 4 N04 C18 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 99Z 42 HETNAM 99Z 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino} HETNAM 2 99Z benzenesulfonamide FORMUL 99Z C17 H16 N4 O3 S2 RESIDUE 9AC 25 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 C15 CONECT N10 2 C11 C14 CONECT C11 3 C5 N10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 N10 C13 CONECT C15 3 C9 O16 H9 CONECT O16 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C15 END HET 9AC 25 HETSYN 9AC 9-ACRIDINOYL HETNAM 9AC 9-ACRIDINECARBONYL FORMUL 9AC C14 H9 N1 O1 RESIDUE 9AD 43 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N9 3 C9 H9A H9B CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT ND2 3 CD3 CD7 CD8 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 ND2 CD2 HD31 HD32 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9A 1 N9 CONECT H9B 1 N9 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET 9AD 43 HETNAM 9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMID HETNAM 2 9AD E FORMUL 9AD C18 H20 N4 O1 RESIDUE 9AL 37 CONECT N 3 CA H H2 CONECT CA 4 N C2 CB H1 CONECT C2 4 CA O1 C H19 CONECT O1 2 C2 H20 CONECT CB 4 CA H3 H4 H5 CONECT C 3 C2 O N2 CONECT O 1 C CONECT N2 3 C C5 H6 CONECT C5 4 N2 C6 C8 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 H10 H11 H12 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C13 3 C8 C12 H17 CONECT H 1 N CONECT H1 1 CA CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 N2 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H2 1 N CONECT H19 1 C2 CONECT H20 1 O1 END HET 9AL 37 HETNAM 9AL (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butana HETNAM 2 9AL mide FORMUL 9AL C13 H20 N2 O2 RESIDUE 9AM 38 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 HN91 HN92 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET 9AM 38 HETNAM 9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FORMUL 9AM C11 H18 N2 O7 RESIDUE 9AP 26 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C5 C6 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C1 C3 H5 CONECT C6 3 C3 C4 C11 CONECT C7 3 C4 C8 N1 CONECT C8 3 C7 C9 H8 CONECT N1 3 C7 HN11 HN12 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C6 C9 C14 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C11 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 9AP 26 HETNAM 9AP 9-AMINOPHENANTHRENE FORMUL 9AP C14 H11 N1 RESIDUE 9AR 37 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H91 CONECT C10 3 C6 C9 N1 CONECT C11 3 C7 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 O6 CONECT C14 3 C8 C13 O1 CONECT C15 4 O2 O3 H151 H152 CONECT C16 3 C1 O4 O5 CONECT C17 4 O1 H171 H172 H173 CONECT O1 2 C14 C17 CONECT O2 2 C3 C15 CONECT O3 2 C4 C15 CONECT O4 1 C16 CONECT O5 2 C16 H51 CONECT O6 2 C13 H61 CONECT O7 1 N1 CONECT O8 1 N1 CONECT N1 3 C10 O7 O8 CONECT H21 1 C2 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H51 1 O5 CONECT H61 1 O6 END HET 9AR 37 HETSYN 9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOX HETSYN 2 9AR OLE-5-CARBOXYLIC ACID HETNAM 9AR 9-HYDROXY ARISTOLOCHIC ACID FORMUL 9AR C17 H11 N1 O8 RESIDUE 9AT 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT NXT 3 C HXT1 HXT2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT1 1 NXT CONECT HXT2 1 NXT CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 END HET 9AT 18 HETSYN 9AT AMIDATED THREONINE HETNAM 9AT (2S,3R)-2-amino-3-hydroxy-butanamide FORMUL 9AT C4 H10 N2 O2 RESIDUE 9AZ 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N28 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 H4 CONECT C11 3 C8 N12 C14 CONECT N12 3 C11 C13 C17 CONECT C13 4 C9 N12 H5 H7 CONECT C14 3 C11 C15 H6 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 C19 CONECT C17 3 N12 C16 O18 CONECT O18 1 C17 CONECT C19 4 C16 O27 H8 H9 CONECT C20 4 C15 C21 O24 C25 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H10 CONECT O23 1 C21 CONECT O24 2 C20 H11 CONECT C25 4 C20 C26 H12 H13 CONECT C26 4 C25 H14 H15 H16 CONECT O27 2 C19 H17 CONECT N28 3 C6 H18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 O22 CONECT H11 1 O24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 O27 CONECT H18 1 N28 CONECT H19 1 N28 CONECT H7 1 C13 END HET 9AZ 47 HETSYN 9AZ 9 Amino camptothecin, open form HETNAM 9AZ (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroind HETNAM 2 9AZ olizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid FORMUL 9AZ C20 H19 N3 O5 RESIDUE 9B6 50 CONECT C01 4 O05 H011 H012 H013 CONECT O05 2 C01 C06 CONECT C06 3 O05 N07 C37 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C34 CONECT C09 3 C08 N10 C30 CONECT N10 3 C09 C11 C26 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C20 H18 CONECT C20 3 C11 C18 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C26 3 N10 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C30 H28 CONECT C30 3 C09 N28 C31 CONECT C31 3 C30 N33 H31 CONECT N33 2 C31 C34 CONECT C34 3 C08 N33 C35 CONECT C35 3 C34 C37 H35 CONECT C37 3 C06 C35 C38 CONECT C38 3 C37 C39 C46 CONECT C39 3 C38 C40 N44 CONECT C40 4 C39 H401 H402 H403 CONECT N44 2 C39 O45 CONECT O45 2 N44 C46 CONECT C46 3 C38 O45 C47 CONECT C47 4 C46 H471 H472 H473 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 9B6 50 HETNAM 9B6 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoro HETNAM 2 9B6 methoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h HETNAM 3 9B6 )-one FORMUL 9B6 C22 H16 F3 N5 O4 RESIDUE 9BB 33 CONECT N 3 CA HN H2 CONECT O8 1 C48 CONECT O9 2 C55 HO9 CONECT CA 3 N CB N13 CONECT CB 3 CA SG HB CONECT SG 2 CB HSG CONECT O10 1 C55 CONECT O11 2 C48 C49 CONECT N13 3 CA C48 HN13 CONECT C48 3 O8 O11 N13 CONECT C49 4 O11 C50 C54 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 C55 H52 CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C49 C53 H54 H54A CONECT C55 3 O9 O10 C52 CONECT HN 1 N CONECT H2 1 N CONECT HO9 1 O9 CONECT HB 1 CB CONECT HSG 1 SG CONECT HN13 1 N13 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 END HET 9BB 33 HETNAM 9BB trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy) HETNAM 2 9BB cyclohexanecarboxylic acid FORMUL 9BB C10 H16 N2 O4 S1 RESIDUE 9BD 46 CONECT C1 4 O1 H1 H1A H1B CONECT C2 4 O1 C3 H2 H2A CONECT C6 3 C5 C7 N2 CONECT C9 3 C4 C8 O3 CONECT C12 3 C11 C13 H12 CONECT C15 3 C11 C14 C16 CONECT C18 3 C17 N5 H18 CONECT O1 2 C1 C2 CONECT C3 4 C2 O2 H3 H3A CONECT O2 2 C3 C4 CONECT C4 3 C9 O2 C5 CONECT C5 3 C6 C4 H5 CONECT C7 3 C6 C8 C11 CONECT C8 3 C9 C7 H8 CONECT O3 2 C9 C10 CONECT C10 4 O3 H10 H10A H10B CONECT C11 3 C12 C15 C7 CONECT C13 3 C12 N1 N4 CONECT N1 2 C13 C14 CONECT C14 3 C15 N1 N3 CONECT C16 3 C15 N2 H16 CONECT N2 2 C6 C16 CONECT N3 3 C14 HN3 HN3A CONECT N4 3 C13 C17 C19 CONECT C17 3 C18 N4 H17 CONECT N5 2 C18 C19 CONECT C19 3 N4 N5 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H16 1 C16 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H17 1 C17 CONECT H19 1 C19 END HET 9BD 46 HETNAM 9BD 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo HETNAM 2 9BD [c][2,7]naphthyridin-4-amine FORMUL 9BD C19 H19 N5 O3 RESIDUE 9BM 59 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N01 C05 CONECT N01 2 C02 O01 CONECT O01 2 N01 C03 CONECT C03 3 O01 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C02 C03 C06 CONECT C06 3 C05 C07 C24 CONECT C07 3 C06 O05 N07 CONECT C09 3 C10 C23 N07 CONECT C10 3 C09 N02 C21 CONECT N02 3 C10 C11 H02 CONECT C11 3 N02 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C19 C18 C20 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT C20 4 C17 H201 H202 H203 CONECT C21 3 C10 C22 C1 CONECT C22 3 C21 N1 H22 CONECT N1 2 C22 C23 CONECT C23 3 C09 N1 C24 CONECT C24 3 C06 C23 H24 CONECT C1 3 C21 O1 O02 CONECT C00 4 O05 H001 H002 H003 CONECT O1 1 C1 CONECT O02 2 C1 HA CONECT O05 2 C07 C00 CONECT N07 2 C07 C09 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H24 1 C24 CONECT H02 1 N02 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT HA 1 O02 CONECT H001 1 C00 CONECT H002 1 C00 CONECT H003 1 C00 END HET 9BM 59 HETNAM 9BM 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol HETNAM 2 9BM -4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid FORMUL 9BM C25 H26 N4 O4 RESIDUE 9CA 22 CONECT C9A 3 C1 C4A N9 CONECT C1 3 C9A C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C9A C4 C4B CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 N9 CONECT N9 3 C9A C8A HN9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 9CA 22 HETNAM 9CA 9H-CARBAZOLE FORMUL 9CA C12 H9 N1 RESIDUE 9CL 15 CONECT C 4 C1 CL1 H HA CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 9CL 15 HETNAM 9CL (chloromethyl)benzene FORMUL 9CL C7 H7 Cl1 RESIDUE 9CR 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H13 H14 H15 CONECT C17 4 C1 H16 H17 H18 CONECT C18 4 C5 H19 H20 H21 CONECT C19 4 C9 H22 H23 H24 CONECT C20 4 C13 H25 H26 H27 CONECT O1 1 C15 CONECT O2 2 C15 H28 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 O2 END HET 9CR 50 HETNAM 9CR (9cis)-retinoic acid FORMUL 9CR C20 H28 O2 RESIDUE 9CS 70 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 H13 CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C11 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT N4 3 C15 HN41 HN42 CONECT O5 2 C1 C5 CONECT O7 2 C3 HO7 CONECT O8 2 C4 HO8 CONECT O9 2 C1 C10 CONECT O10 2 C9 HO10 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 HO13 CONECT O14 2 C16 HO14 CONECT O15 2 C18 HO15 CONECT N6 3 C2 HN61 HN62 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 9CS 70 HETNAM 9CS (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA- HETNAM 2 9CS D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2 HETNAM 3 9CS ,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE FORMUL 9CS C18 H37 N5 O10 RESIDUE 9D9 22 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P C14 CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT C14 4 P F1 F2 C13 CONECT F1 1 C14 CONECT F2 1 C14 CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 H10 H10A H10B xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET 9D9 22 HETNAM 9D9 (1,1-difluoropentyl)phosphonic acid FORMUL 9D9 C5 H11 F2 O3 P1 RESIDUE 9DA 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET 9DA 16 HETNAM 9DA 9-DEAZAADENINE FORMUL 9DA C6 H6 N4 RESIDUE 9DG 17 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 9DG 17 HETNAM 9DG 9-DEAZAGUANINE FORMUL 9DG C6 H6 N4 O1 RESIDUE 9DI 32 CONECT C9 3 C4 C8 C1' CONECT C4 3 C9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 C9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 9DI 32 HETNAM 9DI 9-DEAZAINOSINE FORMUL 9DI C11 H13 N3 O5 RESIDUE 9DN 44 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 C10 C11 C12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 9DN 44 HETNAM 9DN DANSYL-L-ASPARAGINE FORMUL 9DN C16 H19 N3 O5 S1 RESIDUE 9DP 59 CONECT C1 3 CL1 C2 C3 CONECT N1 3 C6 C7 HN1 CONECT O1 1 C7 CONECT CL1 1 C1 CONECT C2 3 C1 CL2 C6 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C24 HO2 CONECT CL2 1 C2 CONECT C3 3 C1 C4 H3 CONECT N3 2 N4 C10 CONECT O3 1 C24 CONECT C4 3 C3 C5 H4 CONECT N4 3 N3 C8 C16 CONECT C5 3 C4 C6 H5 CONECT N5 3 C21 C22 HN5 CONECT C6 3 N1 C2 C5 CONECT C7 3 N1 O1 N2 CONECT C8 3 N2 N4 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 N3 C9 C11 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT C15 3 C16 C18 H15 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C20 H17 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 3 C17 C19 C23 CONECT C21 4 N5 C19 H21 H21A CONECT C22 4 N5 C23 C24 H22 CONECT C23 4 C20 C22 H23 H23A CONECT C24 3 O2 O3 C22 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET 9DP 59 HETNAM 9DP (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl] HETNAM 2 9DP amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline- HETNAM 3 9DP 3-carboxylic acid FORMUL 9DP C24 H25 Cl2 N5 O3 RESIDUE 9DR 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAN CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAO CONECT CAF 2 C5 CAE CONECT CAG 3 CAI NAP HAG CONECT CAH 3 CAJ NAP HAH CONECT CAI 3 CAG CAX HAI CONECT CAJ 3 CAH CAX HAJ CONECT CAK 3 CAU CAW HAK CONECT CAL 3 CAU CAY HAL CONECT CAM 3 CAW CAY HAM CONECT CAN 4 C4 CAA HAN HANA CONECT CAO 4 CAE CAU HAO HAOA CONECT NAP 2 CAG CAH CONECT OAS 2 CAB CAW CONECT CAU 3 CAK CAL CAO CONECT CAW 3 CAK CAM OAS CONECT CAX 3 CAI CAJ CAY CONECT CAY 3 CAL CAM CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 9DR 48 HETNAM 9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y HETNAM 2 9DR n-1-yl}pyrimidine-2,4-diamine FORMUL 9DR C21 H21 N5 O1 RESIDUE 9DS 40 CONECT N 3 CA C6 S8 CONECT CA 4 N C HA HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C6 4 N H61C H62C H63C CONECT S8 4 N O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N21 CONECT N21 3 C20 C23 C22 CONECT C23 4 N21 H231 H232 H233 CONECT C22 4 N21 H221 H222 H223 CONECT HA 1 CA CONECT HA2 1 CA CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HXT 1 OXT END HET 9DS 40 HETNAM 9DS DANSYL-L-SARCOSINE FORMUL 9DS C15 H18 N2 O4 S1 RESIDUE 9DX 36 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC OAE CAS CONECT OAE 1 CAN CONECT CAS 4 CAN CB OAL CAJ CONECT CB 4 CAS CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT OAL 2 CAS CAR CONECT CAR 4 OAL CAP CAQ HAR CONECT CAP 4 CAR OAF CAH HAP CONECT OAF 2 CAP HOAF CONECT CAH 4 CAP CAG HAH HAHA CONECT CAG 4 CAH OAK HAG HAGA CONECT OAK 2 CAG CAQ CONECT CAQ 4 CAR OAK CAJ HAQ CONECT CAJ 4 CAS CAQ HAJ HAJA CONECT HOAC 1 OAC CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAQ 1 CAQ CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 9DX 36 HETNAM 9DX (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl] HETNAM 2 9DX -7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca HETNAM 3 9DX rboxylic acid FORMUL 9DX C11 H17 N1 O7 RESIDUE 9EP 44 CONECT CAA 3 OAB CAQ OAS CONECT OAB 2 CAA CAC CONECT CAC 4 OAB CAD HAC HACA CONECT CAD 3 CAC CAF CAR CONECT SAE 2 CAK CAR CONECT CAF 3 CAD CAG NAJ CONECT CAG 3 CAF OAH OAI CONECT OAH 1 CAG CONECT OAI 2 CAG HOAI CONECT NAJ 3 CAF CAK HNAJ CONECT CAK 4 SAE NAJ CAL HAK CONECT CAL 4 CAK NAM CAO HAL CONECT NAM 3 CAL CAN HNAM CONECT CAN 3 NAM CAT OAU CONECT CAO 3 CAL OAP HAO CONECT OAP 1 CAO CONECT CAQ 4 CAA HAQ HAQA HAQB CONECT CAR 4 CAD SAE HAR HARA CONECT OAS 1 CAA CONECT CAT 4 CAN CAV HAT HATA CONECT OAU 1 CAN CONECT CAV 3 CAT CAW SAX CONECT CAW 3 CAV CAZ HAW CONECT SAX 2 CAV CAY CONECT CAY 3 SAX CAZ HAY CONECT CAZ 3 CAW CAY HAZ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAM 1 NAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HOAI 1 OAI END HET 9EP 44 HETSYN 9EP Cephalotin, bound form HETNAM 9EP (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2 HETNAM 2 9EP -ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-ca HETNAM 3 9EP rboxylic acid FORMUL 9EP C16 H18 N2 O6 S2 RESIDUE 9F4 42 CONECT F26 1 C23 CONECT C23 3 F26 C22 C24 CONECT C22 3 C23 N21 H22 CONECT N21 2 C22 C20 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C20 CONECT C20 3 N21 N25 C12 CONECT C12 3 C20 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 4 C9 C15 C7 H8 CONECT C15 4 C8 C16 C7 H15 CONECT C16 3 C15 N18 O17 CONECT N18 3 C16 O19 H18 CONECT O19 2 N18 H19 CONECT O17 1 C16 CONECT C7 4 C8 C15 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H18 1 N18 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H19 1 O19 END HET 9F4 42 HETNAM 9F4 (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-ox HETNAM 2 9F4 idanyl-3-phenyl-cyclopropane-1-carboxamide FORMUL 9F4 C20 H16 F1 N3 O2 RESIDUE 9GP 31 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 N1 H1 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C9 CONECT O7 1 C7 CONECT C9 4 C7 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 END HET 9GP 31 HETNAM 9GP N-(hydroxyacetyl)-beta-D-glucopyranosylamine FORMUL 9GP C8 H15 N1 O7 RESIDUE 9HI 81 CONECT N1 3 C5 C7 C12 CONECT N3 3 C3 HN3 HN3A CONECT C5 3 N1 C1 C27 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C23 C32 H26 CONECT C28 3 C22 C19 F2 CONECT O5 1 C3 CONECT C3 3 N3 O5 C29 CONECT C29 3 C20 C3 C23 CONECT C23 3 C26 C29 H23 CONECT C32 3 C17 C26 N2 CONECT N2 3 C32 S1 HN2 CONECT S1 4 N2 O1 O2 C2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 S1 C1 C12 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C16 3 C31 C19 H16 CONECT C19 3 C28 C16 H19 CONECT F2 1 C28 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT C18 3 C15 C27 H18 CONECT F1 1 C30 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 1 C36 CONECT O7 2 C36 HO7 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO7 1 O7 END HET 9HI 81 HETNAM 9HI (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-f HETNAM 2 9HI luorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihy HETNAM 3 9HI droxyheptanoic acid FORMUL 9HI C33 H35 F2 N3 O7 S1 RESIDUE 9HO 53 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 H12C H22C CONECT C3 4 C2 C4 H13C H23C CONECT C4 4 C3 C5 H14C H24C CONECT C5 4 C4 C6 H15C H25C CONECT C6 4 C5 C7 H16C H26C CONECT C7 4 C6 C8 H17C H27C CONECT C8 4 C7 C9 H18C H28C CONECT C9 4 C8 C10 O3 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C16 C18 H117 H217 CONECT C18 4 C17 H118 H218 H318 CONECT O3 2 C9 H3 CONECT H1 1 O1 CONECT H12C 1 C2 CONECT H22C 1 C2 CONECT H13C 1 C3 CONECT H23C 1 C3 CONECT H14C 1 C4 CONECT H24C 1 C4 CONECT H15C 1 C5 CONECT H25C 1 C5 CONECT H16C 1 C6 CONECT H26C 1 C6 CONECT H17C 1 C7 CONECT H27C 1 C7 CONECT H18C 1 C8 CONECT H28C 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 O3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 END HET 9HO 53 HETNAM 9HO (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid FORMUL 9HO C18 H32 O3 RESIDUE 9HP 33 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 N5 HC4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 HC6 CONECT C10 3 C1 C11 C16 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 C12 H13 CONECT C16 3 C10 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 N19 H18 CONECT N19 2 C11 C18 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 O32 CONECT O32 2 C27 H32 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 O32 END HET 9HP 33 HETNAM 9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE FORMUL 9HP C18 H12 N2 O1 RESIDUE 9HX 15 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H2 1 C2 END HET 9HX 15 HETNAM 9HX 9-DEAZAHYPOXANTHINE FORMUL 9HX C6 H5 N3 O1 RESIDUE 9IN 94 CONECT C4 3 O1 C1 H4 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O1 H3 CONECT O1 2 C4 C3 CONECT C1 3 C4 C2 C5 CONECT C5 3 C1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C8 C7 H6 CONECT C8 4 C6 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C11 HN3 CONECT C11 4 N3 C12 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 3 C11 O4 N4 CONECT O4 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C16 O5 N5 CONECT O5 1 C21 CONECT N5 3 C21 C22 HN5 CONECT C22 4 N5 C23 C28 H22 CONECT C23 3 C22 C24 H23 CONECT C28 4 C22 C29 H281 H282 CONECT C29 4 C28 C30 C32 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N6 H311 H312 CONECT N6 3 C31 C32 HN6 CONECT C32 3 C29 N6 O8 CONECT O8 1 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O6 O7 CONECT O6 1 C25 CONECT O7 2 C25 C26 CONECT C26 4 O7 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 9IN 94 HETSYN 9IN (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]- HETSYN 2 9IN 3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL- HETSYN 3 9IN 5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC A HETSYN 4 9IN CID ETHYL ESTER HETNAM 9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-O HETNAM 2 9IN XO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-L HETNAM 3 9IN EUCINAMIDE FORMUL 9IN C32 H49 N5 O8 RESIDUE 9IP 41 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 H221 H222 CONECT C23 3 C9 C13 H23 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 END HET 9IP 41 HETNAM 9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAM HETNAM 2 9IP INE FORMUL 9IP C18 H18 N4 O1 RESIDUE 9JZ 75 CONECT O3 1 C5 CONECT C5 3 O3 C4 N3 CONECT C4 4 C5 C12 N2 H4 CONECT C12 4 C4 C18 C14 H12 CONECT C18 4 C12 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C12 C15 H14 H14A CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C13 N1 H2 CONECT C13 4 C2 H13 H13A H13B CONECT N1 3 C2 C1 HN1 CONECT C1 4 N1 H1 H1A H1B CONECT N3 3 C5 C9 C6 CONECT C9 4 N3 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C28 C6 H7 CONECT C28 4 C7 H28 H28A H28B CONECT C6 4 N3 C7 C10 H6 CONECT C10 3 C6 O1 N4 CONECT O1 1 C10 CONECT N4 3 C10 C11 HN4 CONECT C11 3 N4 C27 C19 CONECT C27 3 C11 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C19 H24 CONECT C19 3 C11 C24 C20 CONECT C20 3 C19 N6 N5 CONECT N6 2 C20 C23 CONECT C23 3 N6 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 N5 H21 CONECT N5 2 C20 C21 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET 9JZ 75 HETNAM 9JZ (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]a HETNAM 2 9JZ cetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamid HETNAM 3 9JZ e FORMUL 9JZ C28 H38 N6 O3 RESIDUE 9KQ 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAP CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAA CONECT C5 3 C4 C6 CAD CONECT C6 3 N1 C5 NAQ CONECT CAA 3 C4 CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 C5 CAC HAD CONECT CAK 3 CAL CAP HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 C2 CAK CAO CONECT CAQ 3 NAQ NAT HAQ CONECT NAQ 3 C6 CAQ CAR CONECT CAR 3 NAQ NAS HAR CONECT NAS 2 CAR NAT CONECT NAT 2 CAQ NAS CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET 9KQ 32 HETNAM 9KQ 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline FORMUL 9KQ C16 H11 N5 RESIDUE 9L9 50 CONECT N2A 3 C2 H2A1 H2A2 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4A C5 CONECT O4A 1 C4 CONECT N5A 3 C5 CAW H5A CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71N H72N CONECT O8A 1 CAW CONECT N9 3 C1B CAW H9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT CAW 3 N5A O8A N9 CONECT N 3 C7B CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O 2 C HB CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H9 1 N9 CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H5A 1 N5A CONECT HN3 1 N3 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 CONECT HB 1 O END HET 9L9 50 HETNAM 9L9 (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimid HETNAM 2 9L9 in-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioi HETNAM 3 9L9 c acid FORMUL 9L9 C17 H19 N7 O7 RESIDUE 9LI 27 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C11 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C9 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 C9 H8 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C4 C10 CONECT C14 4 C3 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 HN16 HN1A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN6 1 N6 END HET 9LI 27 HETNAM 9LI 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine FORMUL 9LI C11 H12 Cl2 N2 RESIDUE 9LO 34 CONECT N2A 3 C2 H2A1 H2A2 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4A C5 CONECT O4A 1 C4 CONECT N5A 3 C5 CAW H5A CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71N H72N CONECT O8A 1 CAW CONECT N9 3 C1B CAW H9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B OXT CONECT O7B 1 C7B CONECT CAW 3 N5A O8A N9 CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H9 1 N9 CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H5A 1 N5A CONECT HN3 1 N3 CONECT OXT 2 C7B HXT CONECT HXT 1 OXT END HET 9LO 34 HETNAM 9LO 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]c HETNAM 2 9LO arbamoylamino]benzoic acid FORMUL 9LO C12 H12 N6 O4 RESIDUE 9MG 19 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C12 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C12 CONECT C6 3 C5 O7 N8 CONECT O7 2 C6 HO7 CONECT N8 2 C6 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 N2 C5 N11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H101 1 N10 CONECT H102 1 N10 END HET 9MG 19 HETNAM 9MG 9-METHYLGUANINE FORMUL 9MG C6 H7 N5 O1 RESIDUE 9MQ 79 CONECT C20 4 C27 N14 H201 H202 CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H321 H322 CONECT C33 4 C27 C38 H331 H332 CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H381 H382 CONECT C40 4 N37 C38 H401 H402 CONECT C41 3 N37 N42 N43 CONECT N42 2 C41 H42 CONECT N43 3 C41 H431 H432 CONECT N3 3 C1 S7 H3 CONECT C1 4 N3 C2 C4 H1 CONECT C2 3 C1 O6 N5 CONECT O6 1 C2 CONECT C4 4 C1 C8 H41C H42C CONECT C8 3 C4 O15 N14 CONECT O15 1 C8 CONECT N14 3 C20 C8 H14 CONECT S7 4 N3 O13 O12 C11 CONECT O13 1 S7 CONECT O12 1 S7 CONECT C18 3 C11 C25 H18 CONECT C11 3 S7 C18 C19 CONECT C19 3 C11 C26 H19 CONECT C26 3 C19 C30 H26 CONECT C35 3 C39 C30 H35 CONECT C39 3 C35 C36 H39 CONECT C36 3 C39 C31 H36 CONECT C31 3 C36 C25 H31 CONECT C25 3 C18 C31 C30 CONECT C30 3 C26 C35 C25 CONECT N5 3 C2 C9 C10 CONECT C9 4 N5 C16 H91C H92C CONECT C10 4 N5 C17 H101 H102 CONECT C16 3 C9 C21 C22 CONECT C17 3 C10 O23 O24 CONECT C21 3 C16 C28 H21 CONECT C22 3 C16 C29 H22 CONECT O23 2 C17 H23 CONECT O24 1 C17 CONECT C28 3 C21 C34 H28 CONECT C29 3 C22 C34 H29 CONECT C34 3 C28 C29 H34 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H3 1 N3 CONECT H1 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 END HET 9MQ 79 HETNAM 9MQ {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmeth HETNAM 2 9MQ yl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propiony HETNAM 3 9MQ l]-amino}-acetic acid FORMUL 9MQ C30 H36 N6 O6 S1 RESIDUE 9MR 44 CONECT O2B 2 C2B HO2B CONECT C2B 4 O2B C3B C1B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O3A H1B CONECT O3A 2 C1B C3A CONECT C3A 4 O3A C4A C2A H3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A N5A H5M1 H5M2 CONECT N5A 3 C5M C1A HN5A CONECT C1A 4 N5A C2A H1A1 H1A2 CONECT C2A 4 C3A C1A C6A H2A CONECT C6A 4 C2A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2B 1 O2B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H1B 1 C1B CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HN5A 1 N5A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET 9MR 44 HETSYN 9MR CELLOBIOSE-LIKE ISOFAGOMINE HETNAM 9MR (3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL BE HETNAM 2 9MR TA-D-GLUCOPYRANOSIDE FORMUL 9MR C12 H23 N1 O8 RESIDUE 9MT 44 CONECT N1 1 C17 CONECT C17 2 N1 C16 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 S H151 H152 CONECT S 2 C15 C14 CONECT C14 3 S C13 C4 CONECT C13 3 C14 C12 C7 CONECT C12 3 C13 C10 H12 CONECT C10 3 C12 O C9 CONECT O 2 C10 C11 CONECT C11 4 O H111 H112 H113 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C13 C8 N CONECT N 2 C7 C5 CONECT C5 3 N C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C14 C5 C3 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C H11C H12C CONECT C 4 C1 HC1 HC2 HC3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET 9MT 44 HETNAM 9MT 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPRO HETNAM 2 9MT PANENITRILE FORMUL 9MT C18 H22 N2 O1 S1 RESIDUE 9MU 66 CONECT N12 3 C15 S11 H12 CONECT C15 4 N12 C17 C16 H15 CONECT C17 3 C15 O20 N19 CONECT O20 1 C17 CONECT C16 4 C15 C18 H161 H162 CONECT C18 3 C16 C21 C22 CONECT C21 3 C18 C24 H21 CONECT C22 3 C18 C25 H22 CONECT C24 3 C21 C27 H24 CONECT C25 3 C22 C27 H25 CONECT C27 3 C24 C25 H27 CONECT S11 4 N12 O14 O13 C7 CONECT O14 1 S11 CONECT O13 1 S11 CONECT C3 3 C7 C1 H3 CONECT C7 3 S11 C3 C9 CONECT C9 3 C7 C5 H9 CONECT C5 3 C9 C2 H5 CONECT C6 3 C10 C2 H6 CONECT C10 3 C6 C8 H10 CONECT C8 3 C10 C4 H8 CONECT C4 3 C8 C1 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C5 C6 C1 CONECT N19 3 C17 C23 H19 CONECT C23 4 N19 C26 H231 H232 CONECT C26 4 C23 C28 C29 H26 CONECT C28 4 C26 N30 H281 H282 CONECT C29 4 C26 C31 H291 H292 CONECT N30 3 C28 C32 C33 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 N30 C31 H321 H322 CONECT C33 3 N30 N34 N35 CONECT N34 3 C33 H341 H342 CONECT N35 2 C33 H35 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 N35 END HET 9MU 66 HETNAM 9MU (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAP HETNAM 2 9MU HTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE FORMUL 9MU C26 H31 N5 O3 S1 RESIDUE 9MX 79 CONECT C20 4 C27 N14 H20 H20A CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H32 H32A CONECT C33 4 C27 C38 H33 H33A CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H38 H38A CONECT C40 4 N37 C38 H40 H40A CONECT C41 3 N37 N43 N42 CONECT N43 2 C41 HN43 CONECT N42 3 C41 HN42 HN4A CONECT N3 3 C1 S7 HN3 CONECT C1 4 N3 C2 C4 H1 CONECT C2 3 C1 O6 N5 CONECT O6 1 C2 CONECT C4 4 C1 C8 H4 H4A CONECT C8 3 C4 O15 N14 CONECT O15 1 C8 CONECT N14 3 C20 C8 HN14 CONECT S7 4 N3 O12 O13 C11 CONECT O12 1 S7 CONECT O13 1 S7 CONECT C18 3 C11 C25 H18 CONECT C11 3 S7 C18 C19 CONECT C19 3 C11 C26 H19 CONECT C26 3 C19 C30 H26 CONECT C35 3 C39 C30 H35 CONECT C39 3 C35 C36 H39 CONECT C36 3 C39 C31 H36 CONECT C31 3 C36 C25 H31 CONECT C25 3 C18 C31 C30 CONECT C30 3 C26 C35 C25 CONECT N5 3 C2 C21 C9 CONECT C21 4 N5 C28 C17 H21 CONECT C28 4 C21 C10 H28 H28A CONECT C10 4 C28 C16 C29 H10 CONECT C16 4 C10 C9 H16 H16A CONECT C9 4 N5 C16 H9 H9A CONECT C17 3 C21 O23 O24 CONECT O23 1 C17 CONECT O24 2 C17 HO24 CONECT C29 4 C10 H29 H29A H29B CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HN43 1 N43 CONECT HN42 1 N42 CONECT HN4A 1 N42 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO24 1 O24 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 9MX 79 HETNAM 9MX (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl HETNAM 2 9MX )-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl] HETNAM 3 9MX -4-methyl-piperidine-2-carboxylic acid FORMUL 9MX C28 H38 N6 O6 S1 RESIDUE 9MZ 45 CONECT C2 3 C3 C1 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 C1 CONECT F28 1 C27 CONECT C27 4 F28 F30 F29 C25 CONECT F30 1 C27 CONECT F29 1 C27 CONECT C25 3 C27 C26 C24 CONECT C26 3 C25 C21 H26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 N18 CONECT N18 3 C21 C17 H1 CONECT C17 3 N18 O19 C16 CONECT O19 1 C17 CONECT C16 4 C17 C13 H161 H162 CONECT C13 4 C16 C14 S12 H13 CONECT C14 3 C13 O20 N15 CONECT O20 1 C14 CONECT N15 2 C14 C11 CONECT C11 3 N15 S12 N10 CONECT S12 2 C13 C11 CONECT N10 3 C11 N9 H9 CONECT N9 2 N10 C8 CONECT C8 3 C6 N9 H8 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H1 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H9 1 N10 CONECT H8 1 C8 CONECT H3 1 C3 CONECT HO1 1 O1 END HET 9MZ 45 HETNAM 9MZ 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-o HETNAM 2 9MZ xo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl) HETNAM 3 9MZ phenyl]acetamide FORMUL 9MZ C19 H15 F3 N4 O3 S1 RESIDUE 9NE 46 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N1 CONECT N1 3 C10 C11 C12 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 END HET 9NE 46 HETNAM 9NE DANSYL-L-GLUTAMATE FORMUL 9NE C17 H20 N2 O6 S1 RESIDUE 9NF 50 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 C10 C11 C12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HXT 1 OXT END HET 9NF 50 HETNAM 9NF DANSYL-L-PHENYLALANINE FORMUL 9NF C21 H22 N2 O4 S1 RESIDUE 9NH 74 CONECT C1 4 N2 C6 H11 H12 CONECT C2 3 C28 C29 H21 CONECT C3 4 N2 C4 H31 H32 CONECT N6 3 C13 C27 H61N CONECT C7 3 C8 C26 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C26 F4 CONECT C12 3 C13 C24 H121 CONECT C13 3 N6 C12 C15 CONECT C14 4 C10 F1 F3 F2 CONECT C15 3 C13 C16 C22 CONECT C16 4 C15 H161 H162 H163 CONECT C19 3 C18 N4 O3 CONECT C20 3 N1 N4 N7 CONECT C21 4 O3 H211 H212 H213 CONECT C22 3 C15 C23 H221 CONECT C24 3 C12 C23 C25 CONECT C27 3 N6 C18 O1 CONECT C30 3 C29 C5 H301 CONECT C31 3 N7 C28 C5 CONECT C23 3 C22 C24 H231 CONECT C25 3 C24 N3 O2 CONECT N3 3 C25 C26 H31N CONECT C26 3 C7 C11 N3 CONECT F1 1 C14 CONECT F3 1 C14 CONECT F2 1 C14 CONECT N1 2 C20 C17 CONECT C17 3 N1 C18 H171 CONECT C18 3 C19 C27 C17 CONECT N4 2 C19 C20 CONECT N7 3 C20 C31 H71N CONECT F4 1 C11 CONECT O1 1 C27 CONECT O2 1 C25 CONECT O3 2 C19 C21 CONECT C28 3 C2 C31 H281 CONECT C29 3 C2 C30 N5 CONECT C5 3 C30 C31 H51 CONECT N2 3 C1 C3 H21N CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C29 C4 C6 CONECT C6 4 C1 N5 H61 H62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61N 1 N6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H301 1 C30 CONECT H231 1 C23 CONECT H31N 1 N3 CONECT H171 1 C17 CONECT H71N 1 N7 CONECT H281 1 C28 CONECT H51 1 C5 CONECT H21N 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 END HET 9NH 74 HETNAM 9NH N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbon HETNAM 2 9NH yl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylpheny HETNAM 3 9NH l)amino]pyrimidine-5-carboxamide FORMUL 9NH C31 H29 F4 N7 O3 RESIDUE 9NR 53 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 C10 C11 C12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HE 1 NE END HET 9NR 53 HETNAM 9NR DANSYL-L-ARGININE FORMUL 9NR C18 H25 N5 O4 S1 RESIDUE 9NS 69 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C8 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C3 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C12 C19 CONECT C11 3 C13 C15 C20 CONECT C12 3 C5 C10 C24 CONECT C13 3 C6 C11 C25 CONECT C14 3 C7 C15 O39 CONECT C15 3 C11 C14 O38 CONECT C16 3 C8 C26 O37 CONECT C17 3 C18 H171 H172 CONECT C18 3 C17 C27 H18 CONECT C19 3 C10 N30 O34 CONECT C20 3 C11 O32 O35 CONECT C21 3 C28 O33 O36 CONECT C22 4 C23 O38 H221 H222 CONECT C23 4 C22 C29 O39 H23 CONECT C24 4 C12 N31 H241 H242 CONECT C25 4 C13 N31 H251 H252 CONECT C26 4 C16 N30 H261 H262 CONECT C27 4 C18 N31 H271 H272 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C23 C28 H291 H292 CONECT N30 3 C19 C26 H30 CONECT N31 3 C24 C25 C27 CONECT O32 2 C20 H32 CONECT O33 2 C21 H33 CONECT O34 1 C19 CONECT O35 1 C20 CONECT O36 1 C21 CONECT O37 2 C9 C16 CONECT O38 2 C15 C22 CONECT O39 2 C14 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 N30 CONECT H32 1 O32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H33 1 O33 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 END HET 9NS 69 HETNAM 9NS (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-pr HETNAM 2 9NS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d HETNAM 3 9NS ihydro-1,4-benzodioxine-5-carboxylic acid FORMUL 9NS C29 H30 N2 O8 RESIDUE 9NV 46 CONECT N 3 CA S8 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG HD1C HD2C HD3C CONECT OXT 2 C HXT CONECT S8 4 N O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N21 CONECT N21 3 C20 C23 C22 CONECT C23 4 N21 H231 H232 H233 CONECT C22 4 N21 H221 H222 H223 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HD3C 1 CD CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HXT 1 OXT END HET 9NV 46 HETNAM 9NV DANSYL-L-NORVALINE FORMUL 9NV C17 H22 N2 O4 S1 RESIDUE 9OD 29 CONECT O9 1 C9 CONECT C9 3 O9 C10 C8 CONECT C10 4 C9 H10 H10A H10B CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 OE1 OE2 CONECT OE1 2 C1 HOE1 CONECT OE2 1 C1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HOE1 1 OE1 END HET 9OD 29 HETSYN 9OD 9-keto-2(E)-decenoic acid HETNAM 9OD (2Z)-9-oxodec-2-enoic acid FORMUL 9OD C10 H16 O3 RESIDUE 9OH 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 O21 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C9 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H211 1 O21 END HET 9OH 54 HETNAM 9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID FORMUL 9OH C18 H32 O4 RESIDUE 9PC 31 CONECT C11 3 C12 C10 CL CONECT C12 3 C11 C8 H1 CONECT N 3 C H2 H3 CONECT C13 3 C1 F1 C5 CONECT C1 3 C13 C2 C CONECT C2 3 C1 C3 F CONECT C3 3 C2 C4 H4 CONECT F1 1 C13 CONECT C 3 N C1 O CONECT O 1 C CONECT C5 3 C13 C4 O1 CONECT C4 3 C3 C5 H5 CONECT F 1 C2 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 H6 H7 CONECT C7 3 C6 S N1 CONECT S 2 C7 C9 CONECT C9 3 S N2 C8 CONECT N2 2 C9 C10 CONECT C10 3 C11 N2 H8 CONECT CL 1 C11 CONECT C8 3 C12 C9 N1 CONECT N1 2 C7 C8 CONECT H1 1 C12 CONECT H2 1 N CONECT H3 1 N CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C10 END HET 9PC 31 HETSYN 9PC PC190723 HETNAM 9PC 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2 HETNAM 2 9PC ,6-difluorobenzamide FORMUL 9PC C14 H8 Cl1 F2 N3 O2 S1 RESIDUE 9PE 100 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN HNA CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 2 P HO14 CONECT C11 4 O13 C12 H11 H11A CONECT C12 4 N C11 H12 H12A CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H2BA CONECT C2C 4 C2B C2D H2C H2CA CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D C2F H2E H2EA CONECT C2F 4 C2E C2G H2F H2FA CONECT C2G 4 C2F C2H H2G H2GA CONECT C2H 4 C2G C2I H2H H2HA CONECT C2I 4 C2H H2I H2IA H2IB CONECT HN 1 N CONECT HNA 1 N xxCONECT HO14 1 O14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H2G 1 C2G CONECT H2GA 1 C2G CONECT H2H 1 C2H CONECT H2HA 1 C2H CONECT H2I 1 C2I CONECT H2IA 1 C2I CONECT H2IB 1 C2I END HET 9PE 100 HETSYN 9PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 9PE (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1- HETNAM 2 9PE [(heptanoyloxy)methyl]ethyl octadecanoate FORMUL 9PE C30 H60 N1 O8 P1 RESIDUE 9PL 31 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C7 CONECT C6 4 N1 H6 H6A H6B CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 O15 CONECT C12 4 C8 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT O15 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 9PL 31 HETSYN 9PL PILOCARPINE HETNAM 9PL (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]di HETNAM 2 9PL hydrofuran-2(3H)-one FORMUL 9PL C11 H16 N2 O2 RESIDUE 9PO 12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C1 3 N2 C6 H1 CONECT N2 3 C1 O8 C3 CONECT O8 1 N2 CONECT C3 3 C4 N2 H3 CONECT C6 3 C5 C1 H6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H1 1 C1 END HET 9PO 12 HETNAM 9PO PYRIDINE-N-OXIDE FORMUL 9PO C5 H5 N1 O1 RESIDUE 9PP 33 CONECT N9 3 C8 C4 C10 CONECT C8 3 N9 N7 H81 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 O13 H111 CONECT C12 4 C11 H121 H122 H123 CONECT O13 2 C11 C14 CONECT P 4 C14 O2P O3P O1P CONECT C14 4 O13 P H141 H142 CONECT O2P 1 P CONECT O3P 1 P CONECT O1P 1 P CONECT H81 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET 9PP 33 HETNAM 9PP 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE FORMUL 9PP C9 H13 N6 O4 P1 2- RESIDUE 9PQ 55 CONECT O24 1 C23 CONECT C23 3 O24 N25 C16 CONECT N25 3 C23 C26 H1 CONECT C26 4 N25 C27 H2 H3 CONECT C27 4 C26 N7 H4 H5 CONECT N7 3 C27 C12 C8 CONECT C12 4 N7 C11 H7 H8 CONECT C11 4 C12 O10 H9 H10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H11 H12 CONECT C8 4 N7 C9 H13 H14 CONECT C16 3 C23 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C19 CONECT C19 3 C13 C2 C20 CONECT C2 3 C19 C1 C3 CONECT C20 3 C19 C28 C21 CONECT C28 4 C20 O29 H19 H20 CONECT O29 2 C28 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C1 H23 CONECT C1 3 C2 C22 C6 CONECT C6 3 C1 C5 H24 CONECT C5 3 C6 C4 H25 CONECT C4 3 C5 C3 H26 CONECT C3 3 C2 C4 H27 CONECT H1 1 N25 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 O29 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C6 CONECT H25 1 C5 CONECT H26 1 C4 CONECT H27 1 C3 END HET 9PQ 55 HETNAM 9PQ 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4- HETNAM 2 9PQ yl)ethyl]benzamide FORMUL 9PQ C24 H26 N2 O3 RESIDUE 9PR 21 CONECT C 3 O CA N1 CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C C1 HN1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 END HET 9PR 21 HETNAM 9PR N-methyl-L-prolinamide FORMUL 9PR C6 H12 N2 O1 RESIDUE 9RA 54 CONECT O53 1 C51 CONECT C51 3 O53 O52 C11 CONECT O52 2 C51 HO52 CONECT C11 3 C51 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 C47 CONECT C9 3 C10 C14 H9 CONECT C47 3 C14 C48 C4 CONECT C48 3 C47 H48 H48A CONECT C4 3 C47 C3 C5 CONECT C3 3 C4 C43 C2 CONECT C43 4 C3 H43 H43A H43B CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C19 C1 CONECT C19 4 C6 C27 C31 C20 CONECT C27 4 C19 H27 H27A H27B CONECT C31 4 C19 H31 H31A H31B CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C1 C39 C35 CONECT C1 3 C2 C6 C22 CONECT C39 4 C22 H39 H39A H39B CONECT C35 4 C22 H35 H35A H35B CONECT HO52 1 O52 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET 9RA 54 HETNAM 9RA 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthale HETNAM 2 9RA n-2-yl)ethenyl]benzoic acid FORMUL 9RA C24 H28 O2 RESIDUE 9TA 24 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 O9 C11 C13 CONECT O9 1 C9 CONECT C10 3 O10 C12 C14 CONECT O10 1 C10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 C10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 9TA 24 HETNAM 9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUI HETNAM 2 9TA NONE FORMUL 9TA C14 H8 O2 RESIDUE 9TH 70 CONECT CL 1 IR CONECT C21 4 C22 N3 H211 H212 CONECT C22 3 C21 C23 N21 CONECT C23 3 C22 C26 H23 CONECT N21 3 C22 C24 IR CONECT C24 3 N21 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C23 C25 C27 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C32 H29 CONECT C30 3 C27 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C29 C31 S1 CONECT S1 4 C32 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 H21N H22N CONECT N3 3 C21 S2 IR CONECT S2 4 N3 O3 O4 C13 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C13 3 S2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C1 4 C11 C3 C9 IR CONECT C11 4 C1 H11C H12C H13C CONECT C3 4 C1 C4 C5 IR CONECT C4 4 C3 H41C H42C H43C CONECT C5 4 C3 C6 C7 IR CONECT C6 4 C5 H61C H62C H63C CONECT C7 4 C5 C8 C9 IR CONECT C8 4 C7 H81C H82C H83C CONECT C9 4 C1 C7 C10 IR CONECT C10 4 C9 H101 H102 H103 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H21N 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H11C 1 C11 CONECT H12C 1 C11 CONECT H13C 1 C11 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H22N 1 N2 END HET 9TH 70 HETNAM 9TH pentamethylcyclopentadienyl iridium [N-benzensulfonamid HETNAM 2 9TH e-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride FORMUL 9TH C28 H31 Cl1 Ir1 N3 O4 S2 RESIDUE 9TN 85 CONECT CAA 4 CAO HAA1 HAA2 HAA3 CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CAD 4 CBB HAD1 HAD2 HAD3 CONECT CAE 4 CBE HAE1 HAE2 HAE3 CONECT CAF 4 CBK HAF1 HAF2 HAF3 CONECT CAG 4 CBM HAG1 HAG2 HAG3 CONECT CAO 3 CAA CBB HAO CONECT CAP 4 CAB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CBC HAU1 HAU2 CONECT OAV 2 CBF CBH CONECT CAW 4 CBJ CBM HAW1 HAW2 CONECT OAH 1 CBA CONECT OAI 1 CBC CONECT OAJ 1 CBD CONECT OAK 1 CBF CONECT OAL 2 CBJ HAL CONECT OAM 2 CBK HAM CONECT OAN 2 CBO HAN CONECT OAX 2 CBC CBI CONECT OAY 2 CBA CBM CONECT OAZ 2 CBD CBL CONECT CBA 3 CAC OAH OAY CONECT CBB 3 CAD CAO CBD CONECT CBC 3 CAU OAI OAX CONECT CBD 3 OAJ OAZ CBB CONECT CBE 3 CAE CBG CBL CONECT CBF 3 OAV OAK CBK CONECT CBG 3 CBE CBH CBN CONECT CBH 4 OAV CBG CBO HBH CONECT CBI 4 OAX CBL CBN HBI CONECT CBJ 4 CAW OAL CBO HBJ CONECT CBK 4 CAF OAM CBF CBO CONECT CBL 4 OAZ CBE CBI HBL CONECT CBM 4 CAG CAW OAY CBN CONECT CBN 4 CBG CBI CBM HBN CONECT CBO 4 OAN CBH CBJ CBK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO 1 CAO CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HBH 1 CBH CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBJ 1 CBJ CONECT HAL 1 OAL CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HBI 1 CBI CONECT HBL 1 CBL CONECT HBN 1 CBN END HET 9TN 85 HETNAM 9TN DEBUTANOYL THAPSIGARGIN FORMUL 9TN C30 H44 O11 RESIDUE 9TP 78 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 O13 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H2 CONECT C7 4 C4 C8 C17 H3 CONECT C8 4 C7 C9 C14 H4 CONECT C9 4 C8 C10 C16 H5 CONECT C10 4 C5 C9 O29 H6 CONECT O11 2 C1 C12 CONECT C12 4 O11 O13 H7 H8 CONECT O13 2 C2 C12 CONECT C14 3 C8 O15 O23 CONECT O15 2 C14 C16 CONECT C16 4 C9 O15 H9 H10 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 O27 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O24 CONECT C22 3 C17 C21 H12 CONECT O23 1 C14 CONECT O24 2 C21 C25 CONECT C25 4 O24 H13 H14 H15 CONECT O26 2 C20 H16 CONECT O27 2 C19 C28 CONECT C28 4 O27 H17 H18 H19 CONECT O29 2 C10 C30 CONECT C30 4 O29 O31 C35 H20 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 C36 H21 CONECT C33 4 C32 C34 O39 H22 CONECT C34 4 C33 C35 O45 H23 CONECT C35 4 C30 C34 O46 H24 CONECT C36 4 C32 O37 H25 H26 CONECT O37 2 C36 C38 CONECT C38 4 O37 O39 C40 H27 CONECT O39 2 C33 C38 CONECT C40 3 C38 S1 C44 CONECT S1 2 C40 C42 CONECT C42 3 S1 C43 H28 CONECT C43 3 C42 C44 H29 CONECT C44 3 C40 C43 H30 CONECT O45 2 C34 H31 CONECT O46 2 C35 H32 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 O26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C30 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C35 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C38 CONECT H28 1 C42 CONECT H29 1 C43 CONECT H30 1 C44 CONECT H31 1 O45 CONECT H32 1 O46 END HET 9TP 78 HETSYN 9TP Teniposide HETNAM 9TP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo HETNAM 2 9TP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1 HETNAM 3 9TP ,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D- HETNAM 4 9TP glucopyranoside FORMUL 9TP C32 H32 O13 S1 RESIDUE 9UN 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT O8 2 C2 HO8 CONECT O9 2 C4 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT C19 3 C3 O20 C23 CONECT O20 2 C19 N21 CONECT N21 2 O20 C22 CONECT C22 3 N21 C23 C24 CONECT C23 3 C19 C22 H23 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C31 C33 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C27 C31 H32 H32A CONECT C33 4 N30 H33 H33A H33B CONECT H1 1 C1 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET 9UN 55 HETNAM 9UN 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylp HETNAM 2 9UN iperidin-4-yl)-1,2-oxazole-3-carboxamide FORMUL 9UN C22 H22 N4 O7 RESIDUE 9UP 31 CONECT CAA 4 OAL H1 H2 H3 CONECT OAL 2 CAA CAN CONECT CAN 3 OAL OAD N1 CONECT OAD 1 CAN CONECT N1 3 CAN CAP H4 CONECT CAP 3 N1 CAR CAF CONECT CAR 3 CAP CAJ CAQ CONECT CAJ 3 CAR CAO H5 CONECT CAF 3 CAP CAE H6 CONECT CAE 3 CAF CAH H7 CONECT CAH 3 CAE CAQ H8 CONECT CAQ 3 CAR CAH CAI CONECT CAI 3 CAQ CAG H9 CONECT CAG 3 CAI CAO H10 CONECT CAO 3 CAJ CAG CAM CONECT CAM 3 CAO N2 N3 CONECT N2 3 CAM H11 H12 CONECT N3 2 CAM H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 N1 CONECT H5 1 CAJ CONECT H6 1 CAF CONECT H7 1 CAE CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 N2 CONECT H12 1 N2 CONECT H13 1 N3 END HET 9UP 31 HETNAM 9UP methyl (7-carbamimidoylnaphthalen-1-yl)carbamate FORMUL 9UP C13 H13 N3 O2 RESIDUE 9VU 39 CONECT OAN 1 CAH CONECT CAH 3 OAN NAG CAI CONECT NAG 3 CAH CAC HAG CONECT CAC 3 NAG CAB CAD CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAJ CAE CONECT CAJ 4 CAF HAJ1 HAJ2 HAJ3 CONECT CAE 3 CAF BRA CAD CONECT BRA 1 CAE CONECT CAD 3 CAC CAE CAI CONECT CAI 4 CAH CAD OAL CAM CONECT OAL 2 CAI HAL CONECT CAM 4 CAI CAO HAM1 HAM2 CONECT CAO 3 CAM OAP CAQ CONECT OAP 1 CAO CONECT CAQ 3 CAO CAV CAR CONECT CAV 3 CAQ CAU HAV CONECT CAU 3 CAV OAY CAT CONECT OAY 2 CAU CAX CONECT CAX 4 OAY OAW HAX1 HAX2 CONECT OAW 2 CAX CAT CONECT CAT 3 CAU OAW CAS CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAQ CAS HAR CONECT HAG 1 NAG CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAL 1 OAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAS 1 CAS END HET 9VU 39 HETNAM 9VU (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] HETNAM 2 9VU -4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one FORMUL 9VU C18 H14 Br1 N1 O5 RESIDUE 9Y9 67 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 F5 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C7 H4 CONECT F5 1 C2 CONECT C6 3 C3 C7 C9 CONECT C7 3 C4 C6 S8 CONECT S8 4 C7 N10 O15 O16 CONECT C9 4 C6 C11 H9 H9A CONECT N10 3 S8 C12 C14 CONECT C11 4 C9 C12 C13 H11 CONECT C12 4 N10 C11 H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 N10 C17 H14 H14A CONECT O15 1 S8 CONECT O16 1 S8 CONECT C17 4 C14 C18 O30 H17 CONECT C18 4 C17 N19 C20 H18 CONECT N19 3 C18 C27 HN19 CONECT C20 4 C18 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N19 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C31 CONECT O30 2 C17 HO30 CONECT C31 4 O29 C32 C33 C34 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO30 1 O30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 9Y9 67 HETNAM 9Y9 tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxi HETNAM 2 9Y9 do-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1 HETNAM 3 9Y9 -phenylbutan-2-yl}carbamate FORMUL 9Y9 C25 H33 F1 N2 O5 S1 RESIDUE 9ZP 67 CONECT N2 3 C3 C6 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C3 C4 H51C H52C CONECT C6 3 N2 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C10 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C8 C14 H15 CONECT N16 3 C13 C18 H16 CONECT C18 3 N16 N19 N23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 N33 CONECT C21 3 C20 C22 N24 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT N24 3 C21 C25 C28 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 N27 CONECT N27 3 N26 C28 H27 CONECT C28 4 N24 N27 C29 H28 CONECT C29 4 C28 C31 N33 H29 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT N33 3 C20 C29 C34 CONECT C34 4 N33 C35 C38 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C34 C37 H381 H382 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET 9ZP 67 HETNAM 9ZP 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]t HETNAM 2 9ZP riazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-meth HETNAM 3 9ZP oxy-benzamide FORMUL 9ZP C25 H32 N8 O2 RESIDUE 9ZT 40 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAJ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAR CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAI CAH CAL CONECT CAL 4 CAQ CAU HAL1 HAL2 CONECT CAP 3 OAC CAT CAU CONECT OAC 1 CAP CONECT CAT 4 CAP OAF CAS HAT CONECT CAU 4 CAL CAP CAV HAU CONECT OAF 2 CAT HAF CONECT CAS 4 CAT OAE CAM HAS CONECT OAE 2 CAS HAE CONECT CAM 4 CAS CAV HAM1 HAM2 CONECT CAV 4 CAU CAM CAO OAG CONECT CAO 3 CAV OAB OAD CONECT OAB 1 CAO CONECT OAD 2 CAO HAD CONECT OAG 2 CAV HAG CONECT HAD 1 OAD CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 OAG CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HAE 1 OAE CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 9ZT 40 HETNAM 9ZT (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox HETNAM 2 9ZT y-3-oxocyclohexane-1-carboxylic acid FORMUL 9ZT C15 H18 O7 RESIDUE A 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A 37 HETNAM A ADENOSINE-5'-MONOPHOSPHATE FORMUL A C10 H14 N5 O7 P1 RESIDUE A00 88 CONECT C3 4 C O H31A H32A CONECT C1 4 C2 C H11A H12A CONECT C2 4 C1 C17 H21A H22 CONECT C10 3 C11 S C15 CONECT C4 4 C5 N H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C12 3 C11 C13 H12 CONECT C11 3 C10 C12 H11 CONECT O26 1 C24 CONECT C24 3 O26 O25 N22 CONECT O25 2 C24 C27 CONECT C27 4 O25 H271 H272 H273 CONECT N22 3 C24 C21 HN22 CONECT C21 4 N22 C28 C20 H21 CONECT C28 4 C21 C30 C29 H28 CONECT C30 3 C28 C40 C36 CONECT C40 3 C30 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C30 C37 H36 CONECT C29 3 C28 C35 C31 CONECT C35 3 C29 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C29 C32 H31 CONECT C20 3 C21 O23 N19 CONECT O23 1 C20 CONECT N19 3 C20 C18 HN19 CONECT C18 4 N19 C17 H181 H182 CONECT C17 4 C2 C18 H171 H172 CONECT C 4 C3 C1 N H CONECT O 2 C3 HO CONECT N 3 C4 C S CONECT S 4 C10 N O8 O9 CONECT O8 1 S CONECT O9 1 S CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N16 CONECT N16 3 C13 H161 H162 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN22 1 N22 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H 1 C CONECT HO 1 O CONECT H15 1 C15 CONECT H14 1 C14 CONECT H161 1 N16 CONECT H162 1 N16 END HET A00 88 HETNAM A00 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6- HETNAM 2 A00 hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-ph HETNAM 3 A00 enylalaninamide FORMUL A00 C33 H44 N4 O6 S1 RESIDUE A01 33 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 O9 C11 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C7 C13 O15 CONECT O15 2 C14 C15 CONECT C15 4 O15 H151 H152 H153 CONECT OXT 2 B HXT CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET A01 33 HETNAM A01 [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-B HETNAM 2 A01 ORON FORMUL A01 C10 H15 B1 N1 O6 1- RESIDUE A02 137 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CCN CONECT OAL 1 CCC CONECT OAN 2 CCK HOAN CONECT OAO 2 CCL HOAO CONECT OBV 2 CCM CCN CONECT CCC 3 OAL CCM NBR CONECT CCK 4 OAN CCL CCM HCK CONECT CCL 4 OAO CCK CCN HCL CONECT CCM 4 OBV CCC CCK HCM CONECT CCN 4 N9 OBV CCL HCN CONECT CBZ 3 OAI CBG NBS CONECT OAI 1 CBZ CONECT CBG 4 CBZ CAX H1BG H2BG CONECT CAX 4 CBG CAU H1AX H2AX CONECT CAU 4 CAX CAW H1AU H2AU CONECT CAW 4 CAU CBD H1AW H2AW CONECT CBD 4 CAW NBR H1BD H2BD CONECT NBR 3 CCC CBD HNBR CONECT NBS 3 CBZ CCI HNBS CONECT CCI 4 NBS CCB CBJ HCI CONECT CCB 3 CCI OAK NBQ CONECT OAK 1 CCB CONECT CBJ 4 CCI CAZ H1BJ H2BJ CONECT CAZ 4 CBJ CAS H1AZ H2AZ CONECT CAS 4 CAZ CAR H1AS H2AS CONECT CAR 4 CAS NAC H1AR H2AR CONECT NAC 3 CAR H1AC H2AC CONECT CCA 3 OAJ CBH NBT CONECT OAJ 1 CCA CONECT CBH 4 CCA CAY H1BH H2BH CONECT CAY 4 CBH CAT H1AY H2AY CONECT CAT 4 CAY CAV H1AT H2AT CONECT CAV 4 CAT CBC H1AV H2AV CONECT CBC 4 CAV NBQ H1BC H2BC CONECT NBQ 3 CCB CBC HNBQ CONECT NBT 3 CCA CCJ HNBT CONECT CCJ 4 NBT CBK CCD HCJ CONECT CBK 4 CCJ CBB H1BK H2BK CONECT CBB 4 CBK CBF H1BB H2BB CONECT CBF 4 CBB NBP H1BF H2BF CONECT NBP 3 CBF CBX HNBP CONECT CBX 3 NBP NAB NAE CONECT NAB 3 CBX H1AB H2AB CONECT NAE 2 CBX H1AE CONECT CCD 3 CCJ OAM N CONECT OAM 1 CCD CONECT N 3 CCD CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG NE H1D H2D CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H1H1 H2H1 CONECT NH2 2 CZ H1H2 CONECT C 3 CA O NAF CONECT O 1 C CONECT NAF 3 C H1AF H2AF CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H8 1 C8 CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT H1BG 1 CBG CONECT H2BG 1 CBG CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1BD 1 CBD CONECT H2BD 1 CBD CONECT HNBR 1 NBR CONECT HNBS 1 NBS CONECT HCI 1 CCI CONECT H1BJ 1 CBJ CONECT H2BJ 1 CBJ CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT H1BH 1 CBH CONECT H2BH 1 CBH CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1BC 1 CBC CONECT H2BC 1 CBC CONECT HNBQ 1 NBQ CONECT HNBT 1 NBT CONECT HCJ 1 CCJ CONECT H1BK 1 CBK CONECT H2BK 1 CBK CONECT H1BB 1 CBB CONECT H2BB 1 CBB CONECT H1BF 1 CBF CONECT H2BF 1 CBF CONECT HNBP 1 NBP CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AE 1 NAE CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT H1H1 1 NH1 CONECT H2H1 1 NH1 CONECT H1H2 1 NH2 CONECT H1AF 1 NAF CONECT H2AF 1 NAF END HET A02 137 HETSYN A02 ARC-1012 HETNAM A02 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-a HETNAM 2 A02 mino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]- HETNAM 3 A02 20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaox HETNAM 4 A02 o-2,9,12,19,22-pentaazatetracosan-24-amide FORMUL A02 C40 H70 N18 O9 RESIDUE A03 126 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CCJ CONECT OAL 1 CBY CONECT OAN 2 CCG HOAN CONECT OAO 2 CCH HOAO CONECT OBR 2 CCI CCJ CONECT CBY 3 OAL CCI NBN CONECT CCG 4 OAN CCH CCI HCG CONECT CCH 4 OAO CCG CCJ HCH CONECT CCI 4 OBR CBY CCG HCI CONECT CCJ 4 N9 OBR CCH HCJ CONECT CBV 3 OAI CBD N CONECT OAI 1 CBV CONECT CBD 4 CBV CAV H1BD H2BD CONECT CAV 4 CBD CAR H1AV H2AV CONECT CAR 4 CAV CAU H1AR H2AR CONECT CAU 4 CAR CBA H1AU H2AU CONECT CBA 4 CAU NBN H1BA H2BA CONECT NBN 3 CBY CBA HNBN CONECT N 3 CBV CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA H1B H2B H3B CONECT C 3 CA O NBM CONECT O 1 C CONECT CBW 3 OAJ CBE NBP CONECT OAJ 1 CBW CONECT CBE 4 CBW CAW H1BE H2BE CONECT CAW 4 CBE CAS H1AW H2AW CONECT CAS 4 CAW CAT H1AS H2AS CONECT CAT 4 CAS CAZ H1AT H2AT CONECT CAZ 4 CAT NBM H1AZ H2AZ CONECT NBM 3 C CAZ HNBM CONECT NBP 3 CBW CCF HNBP CONECT CCF 4 NBP CBG CBZ HCF CONECT CBG 4 CCF CAY H1BG H2BG CONECT CAY 4 CBG CBC H1AY H2AY CONECT CBC 4 CAY NBL H1BC H2BC CONECT NBL 3 CBC CBT HNBL CONECT CBT 3 NBL NAC NAE CONECT NAC 3 CBT H1AC H2AC CONECT NAE 2 CBT H1AE CONECT CBZ 3 CCF OAM NBQ CONECT OAM 1 CBZ CONECT NBQ 3 CBZ CCE HNBQ CONECT CCE 4 NBQ CBF CBU HCE CONECT CBF 4 CCE CAX H1BF H2BF CONECT CAX 4 CBF CBB H1AX H2AX CONECT CBB 4 CAX NBK H1BB H2BB CONECT NBK 3 CBB CBS HNBK CONECT CBS 3 NBK NAB NAD CONECT NAB 3 CBS H1AB H2AB CONECT NAD 2 CBS H1AD CONECT CBU 3 CCE OAH NAF CONECT OAH 1 CBU CONECT NAF 3 CBU H1AF H2AF CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H8 1 C8 CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT H1BD 1 CBD CONECT H2BD 1 CBD CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1BA 1 CBA CONECT H2BA 1 CBA CONECT HNBN 1 NBN CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H3B 1 CB CONECT H1BE 1 CBE CONECT H2BE 1 CBE CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT HNBM 1 NBM CONECT HNBP 1 NBP CONECT HCF 1 CCF CONECT H1BG 1 CBG CONECT H2BG 1 CBG CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT H1BC 1 CBC CONECT H2BC 1 CBC CONECT HNBL 1 NBL CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT H1AE 1 NAE CONECT HNBQ 1 NBQ CONECT HCE 1 CCE CONECT H1BF 1 CBF CONECT H2BF 1 CBF CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1BB 1 CBB CONECT H2BB 1 CBB CONECT HNBK 1 NBK CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AD 1 NAD CONECT H1AF 1 NAF CONECT H2AF 1 NAF END HET A03 126 HETSYN A03 ARC-1039 HETNAM A03 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl HETNAM 2 A03 )-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbam HETNAM 3 A03 imidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12 HETNAM 4 A03 ,19,22-pentaazatetracosan-24-amide FORMUL A03 C37 H63 N17 O9 RESIDUE A04 26 CONECT OAQ 2 CAB HOAQ CONECT CAB 3 OAQ OAR CAA CONECT OAR 1 CAB CONECT CAA 3 CAB OAP CAD CONECT OAP 2 CAA CAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAC HAE CONECT CAC 3 OAP CAE CAG CONECT CAG 3 CAC CAK CAJ CONECT CAK 3 CAG CAH HAK CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAG CAI OAS CONECT OAS 2 CAJ CAL CONECT CAL 4 OAS FAN FAO FAM CONECT FAN 1 CAL CONECT FAO 1 CAL CONECT FAM 1 CAL CONECT HOAQ 1 OAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI END HET A04 26 HETNAM A04 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID FORMUL A04 C12 H7 F3 O4 RESIDUE A05 24 CONECT OAN 2 CAB HOAN CONECT CAB 3 OAN OAO CAA CONECT OAO 1 CAB CONECT CAA 3 CAB OAM CAD CONECT OAM 2 CAA CAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAC HAE CONECT CAC 3 OAM CAE CAG CONECT CAG 3 CAC CAK CAJ CONECT CAK 3 CAG CAH HAK CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH NAL CAI CONECT NAL 3 CAF OAQ OAP CONECT OAQ 1 NAL CONECT OAP 1 NAL CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAG CAI CLAR CONECT CLAR 1 CAJ CONECT HOAN 1 OAN CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI END HET A05 24 HETNAM A05 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID FORMUL A05 C11 H6 Cl1 N1 O5 RESIDUE A06 37 CONECT C1 3 C6 C2 C14 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 CL2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C8 3 C9 C13 N9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N14 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N9 CONECT C14 4 C1 C16 C17 H14 CONECT C16 4 C15 C14 H161 H162 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 O1 O2 CONECT O1 2 C18 HO1 CONECT O2 1 C18 CONECT CL1 1 C11 CONECT N9 3 C8 C15 HA CONECT CL2 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HA 1 N9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 END HET A06 37 HETNAM A06 (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chloropheny HETNAM 2 A06 l)butanoic acid FORMUL A06 C17 H14 Cl2 N2 O2 RESIDUE A07 38 CONECT C1 3 C2 C6 C17 CONECT CL1 1 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 CL1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C1 C12 C16 CONECT N20 3 C14 N21 HN20 CONECT N21 2 N20 C22 CONECT C22 3 C15 N21 N23 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 C25 O35 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C29 H26 H26A CONECT C29 4 C26 H29 H29A H29B CONECT O35 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN20 1 N20 END HET A07 38 HETNAM A07 N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide FORMUL A07 C17 H16 Cl1 N3 O1 RESIDUE A09 18 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 O3 HN1 CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 2 N1 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET A09 18 HETNAM A09 N-hydroxybenzenesulfonamide FORMUL A09 C6 H7 N1 O3 S1 RESIDUE A0A 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG CM1 CONECT CM1 3 OD2 OM2 HM1 CONECT OM2 1 CM1 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HM1 1 CM1 CONECT HOT 1 OXT END HET A0A 18 HETNAM A0A (2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID FORMUL A0A C5 H7 N1 O5 RESIDUE A0D 48 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 C3 O4 CONECT C3 4 C2 N5 C8 H3 CONECT O4 1 C2 CONECT N5 3 C3 C6 C19 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C3 C7 H8 H8A CONECT C9 4 C10 C11 C18 H9 CONECT C10 4 N1 C9 C16 H10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C10 C15 C17 H16 CONECT C17 4 C12 C16 H17 H17A CONECT C18 4 C9 C14 H18 H18A CONECT C19 4 N5 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET A0D 48 HETSYN A0D PF-877423, (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine- HETSYN 2 A0D 2-carboxamide HETNAM A0D N-adamantan-2-yl-1-ethyl-D-prolinamide FORMUL A0D C17 H28 N2 O1 RESIDUE A0H 60 CONECT CL 1 C02 CONECT C02 3 CL C03 N06 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C22 CONECT N06 3 C02 C05 C07 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N21 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 S14 HN13 CONECT S14 4 N13 O15 C16 O17 CONECT O15 1 S14 CONECT C16 4 S14 H16 H16A H16B CONECT O17 1 S14 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C09 C19 H20 CONECT N21 2 C08 C22 CONECT C22 3 C05 N21 N23 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 C25 C35 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 C34 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 N28 C32 H33 H33A CONECT C34 3 C27 C35 H34 CONECT C35 3 C24 C34 H35 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET A0H 60 HETNAM A0H N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo HETNAM 2 A0H [1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide FORMUL A0H C24 H25 Cl1 N6 O3 S1 RESIDUE A0P 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A N3B CONECT PG 4 O1G O2G N3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT O1G 2 PG HO1G CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT N3B 3 PB PG HN3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3B 1 N3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET A0P 48 HETNAM A0P 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phospho HETNAM 2 A0P ryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin- HETNAM 3 A0P 6-amine FORMUL A0P C10 H17 N6 O12 P3 RESIDUE A11 37 CONECT CL 1 C2 CONECT C2 3 CL C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 N8 CONECT C7 3 C2 C6 H7 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT C15 3 N12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET A11 37 HETNAM A11 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO HETNAM 2 A11 XYLATE FORMUL A11 C13 H18 Cl1 N3 O2 RESIDUE A12 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HXT CONECT PA 4 O1A O2A C3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PB PA H3A1 H3A2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HXT 1 O3B xxCONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A12 44 HETSYN A12 ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE HETNAM A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL A12 C11 H17 N5 O9 P2 RESIDUE A13 18 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 HN71 HN72 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 C3 F10 F11 F12 CONECT F10 1 C9 CONECT F11 1 C9 CONECT F12 1 C9 CONECT H2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET A13 18 HETNAM A13 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE FORMUL A13 C6 H6 F3 N3 RESIDUE A14 46 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 C15 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 C15 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT C30 4 C31 C32 C15 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 C37 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C15 4 C13 C16 C30 H15 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET A14 46 HETNAM A14 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO HETNAM 2 A14 }-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARB HETNAM 3 A14 OXYLIC ACID FORMUL A14 C15 H22 N2 O6 S1 RESIDUE A15 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL2 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O3 2 C16 HO3 CONECT O4 2 C22 HO4 CONECT CL1 1 C15 CONECT CL2 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET A15 44 HETSYN A15 A156 HETNAM A15 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE FORMUL A15 C24 H14 Cl2 O4 RESIDUE A16 68 CONECT C1A 4 C2A N4B C7A H1A CONECT C1B 4 C2B O4C O5B H1B CONECT C1C 4 C2C O5C OXT H1C CONECT C2A 4 C1A O2A C3A H2A CONECT C2B 4 C1B O2B C3B H2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2A 2 C2A HA CONECT O2B 2 C2B HB CONECT O2C 2 C2C HC CONECT C3A 4 C2A O3A C4A H3A CONECT C3B 4 C2B O3B C4B H3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3A 2 C3A HD CONECT O3B 2 C3B HE CONECT O3C 2 C3C HG CONECT C4A 4 C3A O4A C5A H4A CONECT C4B 4 C3B N4B C5B HF CONECT C4C 4 C3C O4C C5C H4C CONECT N4B 3 C1A C4B H4B CONECT O4A 2 C4A HH CONECT O4C 2 C1B C4C CONECT C5A 4 C4A C6A C7A H5A CONECT C5B 4 C4B O5B C6B H5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5B 2 C1B C5B CONECT O5C 2 C1C C5C CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6A 2 C6A H6A CONECT O6C 2 C6C H6C CONECT C7A 4 C1A C5A H7A1 H7A2 CONECT OXT 2 C1C HOT CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H4B 1 N4B CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HOT 1 OXT CONECT HA 1 O2A CONECT H3A 1 C3A CONECT HB 1 O2B CONECT H3B 1 C3B CONECT HC 1 O2C CONECT H3C 1 C3C CONECT HD 1 O3A CONECT H4A 1 C4A CONECT HE 1 O3B CONECT HF 1 C4B CONECT HG 1 O3C CONECT H4C 1 C4C CONECT HH 1 O4A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6A 1 O6A CONECT H6C 1 O6C CONECT H5A 1 C5A END HET A16 68 HETNAM A16 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy- HETNAM 2 A16 5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranos HETNAM 3 A16 yl)-beta-D-glucopyranose FORMUL A16 C19 H35 N1 O13 RESIDUE A17 53 CONECT C1 3 C2 C10 C6 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C10 3 C1 N7 H10 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 C18 CONECT C16 3 C15 C11 C17 CONECT O19 1 C18 CONECT C15 3 C16 C14 H15 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT N7 2 C10 N8 CONECT N8 2 N7 C9 CONECT C9 3 C2 N8 C23 CONECT C11 3 C12 C16 C5 CONECT C14 3 C13 C15 H14 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C13 O19 N30 CONECT C20 4 C21 C22 N30 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT C23 3 C9 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 H29 H29A H29B CONECT N30 3 C18 C20 HN30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H29 1 C29 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21A 1 C21 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN30 1 N30 END HET A17 53 HETNAM A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin- HETNAM 2 A17 6-yl]benzamide FORMUL A17 C26 H23 N3 O1 RESIDUE A18 25 CONECT OAN 1 CAE CONECT CAE 3 OAN OAO CAA CONECT OAO 2 CAE HOAO CONECT CAA 3 CAE OAM CAB CONECT OAM 2 CAA CAD CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 OAM CAC CAL CONECT CAL 4 CAD CAK HAL1 HAL2 CONECT CAK 3 CAL CAF CAJ CONECT CAF 3 CAK CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAK CAI CLAP CONECT CLAP 1 CAJ CONECT HOAO 1 OAO CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET A18 25 HETNAM A18 5-(2-CHLOROBENZYL)-2-FUROIC ACID FORMUL A18 C12 H9 Cl1 O3 RESIDUE A19 30 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C19 CONECT BR18 1 C15 CONECT C19 3 C17 O20 O21 CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 O20 END HET A19 30 HETNAM A19 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID FORMUL A19 C13 H9 Br1 Cl1 N1 O4 S1 RESIDUE A1A 83 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 END HET A1A 83 HETNAM A1A 6-AMINO HEXANOIC ACID FORMUL A1A C33 H40 N4 O6 RESIDUE A1E 81 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N12 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N10 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C5 C9 H10 CONECT O11 1 C9 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 N27 C33 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C34 CONECT C29 3 C24 C28 C37 CONECT C30 3 C25 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C34 4 C28 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C29 C36 H371 H372 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET A1E 81 HETSYN A1E (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 HETSYN 2 A1E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC HETSYN 3 A1E ANE; (R)-TACRINE(10)-HUPYRIDONE HETNAM A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL] HETNAM 2 A1E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A1E C32 H44 N4 O1 RESIDUE A1L 67 CONECT C9 4 N6 H1 H2 H3 CONECT N6 3 C9 C8 H4 CONECT C8 3 N6 O3 N4 CONECT O3 1 C8 CONECT N4 3 C8 C7 H5 CONECT C7 3 N4 N5 N3 CONECT N5 2 C7 H6 CONECT N3 3 C7 C6 H7 CONECT C6 4 N3 C5 H8 H9 CONECT C5 4 C6 C4 H10 H11 CONECT C4 4 C5 C2 H12 H13 CONECT C2 4 C4 N2 C1 H14 CONECT N2 3 C2 C3 H15 CONECT C3 3 N2 O1 C10 CONECT O1 1 C3 CONECT C10 4 C3 N7 H16 H17 CONECT N7 2 C10 N8 CONECT N8 2 N7 N9 CONECT N9 1 N8 CONECT C1 3 C2 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C12 C11 CONECT C12 4 N1 C13 H19 H20 CONECT C13 3 C12 C20 C24 CONECT C20 3 C13 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C13 C23 H25 CONECT C11 4 N1 C14 H26 H27 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H28 CONECT C16 3 C15 C17 H29 CONECT C17 3 C16 C18 H30 CONECT C18 3 C17 C19 H31 CONECT C19 3 C14 C18 H32 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 N6 CONECT H5 1 N4 CONECT H6 1 N5 CONECT H7 1 N3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C2 CONECT H15 1 N2 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C19 END HET A1L 67 HETNAM A1L [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarba HETNAM 2 A1L moyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]a HETNAM 3 A1L mino]-2-oxidanylidene-ethyl]-diazonio-azanide FORMUL A1L C24 H31 N9 O3 RESIDUE A1O 50 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C6 4 C8 C14 H3 H4 CONECT C7 3 C2 C5 H5 CONECT C8 4 C6 N2 H6 H7 CONECT C9 4 C2 C12 H8 H9 CONECT C10 3 C11 C18 H10 CONECT C11 3 C10 C19 C20 CONECT C12 4 C9 C13 H11 H12 CONECT C13 3 C12 N2 O2 CONECT C14 4 C6 H13 H14 H15 CONECT C15 4 C16 S1 H16 H17 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H18 CONECT C18 3 C10 C16 H19 CONECT C19 3 C11 C17 H20 CONECT N1 3 C5 S1 H21 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT C20 4 C11 H22 H23 H24 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 N1 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 END HET A1O 50 HETSYN A1O 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro HETSYN 2 A1O quinolin-6-yl)methanesulfonamide HETNAM A1O Quinabactin FORMUL A1O C20 H24 N2 O3 S1 RESIDUE A1P 35 CONECT P 4 O1P O2P O5' HP1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HA xxCONECT H2P 1 O2P CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT HP1 1 P END HET A1P 35 HETNAM A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO HETNAM 2 A1P -PENTOFURANOSYL}-9H-PURIN-2-AMINE FORMUL A1P C10 H14 N5 O5 P1 RESIDUE A1Q 31 CONECT C1 4 O1 C2 O5 H1 CONECT O7 2 C7 H7 CONECT O1 2 C1 C8 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HC CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H4O CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HA CONECT C7 4 O7 C6 H71C H72C CONECT C8 4 O1 H81C H82C H83C CONECT H7 1 O7 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H6 1 C6 CONECT HA 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H4O 1 O4 END HET A1Q 31 HETSYN A1Q ALPHA-METHYL HEPTOPYRANOSE HETNAM A1Q methyl L-glycero-alpha-D-manno-heptopyranoside FORMUL A1Q C8 H16 O7 RESIDUE A1R 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5N CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O5N 2 PB C5N CONECT C5N 4 O5N C4N H5N1 H5N2 CONECT N4N 3 C1N C4N HN4N CONECT C1N 4 N4N C2N H1N1 H1N2 CONECT O2N 2 C2N HO2N CONECT C2N 4 C1N O2N C3N H2N CONECT O3N 2 C3N HO3N CONECT C3N 4 C2N O3N C4N H3N CONECT C4N 4 C5N N4N C3N H4N CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT HN4N 1 N4N CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT HO2N 1 O2N CONECT H2N 1 C2N CONECT HO3N 1 O3N CONECT H3N 1 C3N CONECT H4N 1 C4N END HET A1R 59 HETNAM A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2- HETNAM 2 A1R YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL] HETNAM 3 A1R ADENOSINE FORMUL A1R C15 H24 N6 O12 P2 RESIDUE A1T 97 CONECT O25 1 C23 CONECT C23 3 O25 C26 N22 CONECT C26 3 C23 C30 N29 CONECT C30 3 C26 C34 H30 CONECT C34 3 C30 C36 H34 CONECT C36 3 C34 C38 C33 CONECT C38 4 C36 C40 H381 H382 CONECT C40 4 C38 C43 H401 H402 CONECT C43 4 C40 C46 H431 H432 CONECT C46 4 C43 C48 H461 H462 CONECT C48 4 C46 H481 H482 H483 CONECT C33 3 C36 N29 H33 CONECT N29 2 C26 C33 CONECT N22 3 C23 C24 C21 CONECT C24 4 N22 C28 C27 H24 CONECT C28 4 C24 C32 H281 H282 CONECT C32 4 C28 N35 H321 H322 CONECT N35 3 C32 C37 C31 CONECT C37 4 N35 C39 H371 H372 CONECT C39 3 C37 C42 N41 CONECT C42 3 C39 C45 H42 CONECT C45 3 C42 C47 H45 CONECT C47 3 C45 C44 H47 CONECT C44 3 C47 N41 H44 CONECT N41 2 C39 C44 CONECT C31 4 N35 C27 H311 H312 CONECT C27 4 C24 C31 H271 H272 CONECT C21 4 N22 C20 H211 H212 CONECT C20 3 C21 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C16 3 C18 C15 H16 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C15 H17 CONECT C15 3 C16 C17 C14 CONECT C14 3 C15 C11 C12 CONECT C11 3 C14 C7 H11 CONECT C7 3 C11 C4 H7 CONECT C12 3 C14 C8 H12 CONECT C8 3 C12 C4 H8 CONECT C4 3 C7 C8 C2 CONECT C2 3 C4 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 C6 C5 CONECT C6 4 N3 C10 H61 H62 CONECT C10 4 C6 C13 H101 H102 CONECT C13 4 C10 C9 H131 H132 CONECT C9 4 C13 C5 H91 H92 CONECT C5 4 N3 C9 H51 H52 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H33 1 C33 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H44 1 C44 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 END HET A1T 97 HETNAM A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]M HETNAM 2 A1T ETHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE HETNAM 3 A1T -2-CARBOXAMIDE FORMUL A1T C41 H49 N5 O2 RESIDUE A1X 36 CONECT OAE 1 CAD CONECT CAD 3 OAE OAC CAF CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CAA HAB HABA CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAF 4 CAD OAJ CAG HAF CONECT OAJ 2 CAF HOAJ CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 3 CAG OAI NAK CONECT OAI 1 CAH CONECT NAK 3 CAH NAL CAN CONECT NAL 3 NAK HNAL HNAA CONECT CAN 4 NAK CAO HAN HANA CONECT CAO 4 CAN CAP CAM HAO CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAM 4 CAO HAM HAMA HAMB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HOAJ 1 OAJ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAL 1 NAL CONECT HNAA 1 NAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM END HET A1X 36 HETNAM A1X ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4- HETNAM 2 A1X oxobutanoate FORMUL A1X C10 H20 N2 O4 RESIDUE A20 17 CONECT OAD 1 SAH CONECT SAH 4 OAD OAB OAC CAG CONECT OAB 1 SAH CONECT OAC 2 SAH H10 CONECT CAG 4 SAH CAF H1 H2 CONECT CAF 4 CAG CAE H3 H4 CONECT CAE 4 CAF NAA H5 H6 CONECT NAA 3 CAE H7 H8 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 NAA CONECT H8 1 NAA CONECT H10 1 OAC END HET A20 17 HETNAM A20 3-aminopropane-1-sulfonic acid FORMUL A20 C3 H9 N1 O3 S1 RESIDUE A21 33 CONECT F3 1 C2 CONECT C2 4 F3 F4 F1 C8 CONECT F4 1 C2 CONECT F1 1 C2 CONECT C8 4 C2 C13 C4 S1 CONECT C13 3 C8 O2 N2 CONECT O2 1 C13 CONECT N2 2 C13 C11 CONECT C4 4 C8 H4 H4A H4B CONECT S1 2 C8 C11 CONECT C11 3 N2 S1 N3 CONECT N3 3 C11 C1 H12 CONECT C1 4 N3 C3 C6 H1 CONECT C3 4 C1 H3 H3A H3B CONECT C6 3 C1 C18 C22 CONECT C18 3 C6 F2 C19 CONECT F2 1 C18 CONECT C22 3 C6 C21 H22 CONECT C21 3 C22 C9 H21 CONECT C9 3 C21 C19 H9 CONECT C19 3 C18 C9 H19 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H12 1 N3 END HET A21 33 HETNAM A21 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5 HETNAM 2 A21 -(trifluoromethyl)-1,3-thiazol-4(5H)-one FORMUL A21 C13 H12 F4 N2 O1 S1 RESIDUE A22 76 CONECT P2D 4 O11 O12 O13 O2D CONECT O11 2 P2D H1PA CONECT O12 2 P2D H2PA CONECT O13 1 P2D CONECT P1A 4 O14 O15 O5D O18 CONECT O14 2 P1A H5PA CONECT O15 1 P1A CONECT O5D 2 P1A C5D CONECT C5D 4 O5D C4D HD1 HD2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3CA CONECT O3D 2 C3D H3OA CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 P2D C2D CONECT C1D 4 O4D C2D N9A H1D CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT P1B 4 O16 O17 O18 O5E CONECT O16 2 P1B H1PB CONECT O17 1 P1B CONECT O18 2 P1A P1B CONECT O5E 2 P1B C5E CONECT C5E 4 O5E C4E HE1 HE2 CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3CB CONECT O3E 2 C3E H3OB CONECT C2E 4 C3E O2E C1E H2CB CONECT O2E 2 C2E H2OB CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H6B1 H6B2 CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B xxCONECT H1PA 1 O11 xxCONECT H2PA 1 O12 xxCONECT H5PA 1 O14 CONECT HD1 1 C5D CONECT HD2 1 C5D CONECT H4D 1 C4D CONECT H3CA 1 C3D CONECT H3OA 1 O3D CONECT H2D 1 C2D CONECT H1D 1 C1D CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A xxCONECT H1PB 1 O16 CONECT HE1 1 C5E CONECT HE2 1 C5E CONECT H4E 1 C4E CONECT H3CB 1 C3E CONECT H3OB 1 O3E CONECT H2CB 1 C2E CONECT H2OB 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H6B1 1 N6B CONECT H6B2 1 N6B CONECT H2B 1 C2B END HET A22 76 HETSYN A22 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE HETNAM A22 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 A22 ETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H HETNAM 3 A22 -PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN- HETNAM 4 A22 2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL A22 C20 H27 N10 O16 P3 RESIDUE A23 39 CONECT PC 4 O1C O2C O3' O2' CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PC C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 PC C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOC2 1 O2C xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A23 39 HETNAM A23 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL A23 C10 H13 N5 O9 P2 RESIDUE A24 59 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO1 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C3' O1' O2' CONECT O1' 1 N1' CONECT O2' 1 N1' CONECT C7' 3 C5' O3' N2' CONECT O3' 1 C7' CONECT N2' 3 C7' C8' HN21 CONECT O1B 2 C2B C6B CONECT C2B 4 O1B C3B H2A1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C3B C5B C7B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 O1B C5B H6A1 H6'2 CONECT C7B 4 N4' C8' H7'1 H7'2 CONECT C8' 4 N2' C7B H8'1 H8'2 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O6 CONECT H2'1 1 C2' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT HN21 1 N2' CONECT H2A1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6A1 1 C6B CONECT H6'2 1 C6B CONECT H7'1 1 C7B CONECT H7'2 1 C7B CONECT H8'1 1 C8' CONECT H8'2 1 C8' END HET A24 59 HETSYN A24 BMSC-0011 HETNAM A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL) HETNAM 2 A24 -GALACTOPYRANOSIDE FORMUL A24 C19 H27 N3 O10 RESIDUE A25 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL7 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C5 CONECT O8 2 C2 C9 CONECT C9 4 O8 C23 H91 H92 CONECT N10 3 C3 C11 H10 CONECT C11 3 N10 N12 O13 CONECT N12 3 C11 C14 H12 CONECT O13 1 C11 CONECT C14 3 N12 N15 C19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 O20 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H19 CONECT O20 2 C16 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 C24 H221 H222 CONECT C23 4 C9 C24 H231 H232 CONECT C24 4 C22 C23 H241 H242 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 N10 END HET A25 41 HETSYN A25 7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1 HETSYN 2 A25 .0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE HETNAM A25 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,1 HETNAM 2 A25 5,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE FORMUL A25 C16 H17 Cl1 N4 O3 RESIDUE A26 28 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N15 CONECT C11 4 C3 F12 F13 F14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C6 C16 HN11 CONECT C16 3 N15 C17 O25 CONECT C17 3 C16 C18 C19 CONECT C18 2 C17 N26 CONECT C19 3 C17 O20 C21 CONECT O20 2 C19 HO20 CONECT C21 4 C19 H211 H212 H213 CONECT O25 1 C16 CONECT N26 1 C18 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN11 1 N15 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET A26 28 HETSYN A26 ANTIPROLIFERATIVE AGENT A771726 HETNAM A26 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but HETNAM 2 A26 -2-enamide FORMUL A26 C12 H9 F3 N2 O2 RESIDUE A27 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N31 CONECT C16 3 C15 C17 C33 CONECT C17 3 C12 C16 H17 CONECT C20 3 C13 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O30 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O30 2 C23 HO30 CONECT N31 3 C15 N32 HN31 CONECT N32 2 N31 C33 CONECT C33 3 C16 N32 N34 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 C36 O46 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C40 H37 H37A CONECT C40 4 C37 H40 H40A H40B CONECT O46 1 C35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO30 1 O30 CONECT HN34 1 N34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HN31 1 N31 END HET A27 49 HETNAM A27 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanam HETNAM 2 A27 ide FORMUL A27 C23 H21 N3 O2 RESIDUE A28 38 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 C3 F16 CONECT C3 3 C2 C9 F17 CONECT C4 3 C1 C8 H4 CONECT N5 3 N6 C9 HN5 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 N18 CONECT C8 3 C4 C7 C9 CONECT C9 3 C3 N5 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT F16 1 C2 CONECT F17 1 C3 CONECT N18 3 C7 C19 HN18 CONECT C19 3 N18 C20 O21 CONECT C20 4 C19 C22 H20 H20A CONECT O21 1 C19 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN5 1 N5 END HET A28 38 HETNAM A28 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide FORMUL A28 C17 H15 F2 N3 O1 RESIDUE A29 18 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 H2 CONECT C7 3 C8 C1 O7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 H3 CONECT O7 1 C7 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 END HET A29 18 HETNAM A29 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID FORMUL A29 C8 H6 O4 RESIDUE A2C 46 CONECT NAA 3 CAB HNAA HNAB CONECT CAB 3 NAA CAC NAK CONECT CAC 3 CAB CAD CAL CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAN HAE CONECT CAF 3 CAG CAQ HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAS CONECT CAI 3 CAH NAJ NAT CONECT NAJ 2 CAI HNAJ CONECT NAK 2 CAB HNAK CONECT CAL 3 CAC CAM HAL CONECT CAM 3 CAL CAN CAU CONECT CAN 3 CAE CAM OAO CONECT OAO 2 CAN HOAO CONECT OAP 2 CAQ HOAP CONECT CAQ 3 CAF OAP CAR CONECT CAR 3 CAQ CAS CAZ CONECT CAS 3 CAH CAR HAS CONECT NAT 3 CAI HNAT HNAC CONECT CAU 3 CAM NAV HAU CONECT NAV 2 CAU CAW CONECT CAW 4 NAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 2 CAX CAZ CONECT CAZ 3 CAR NAY HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HAS 1 CAS CONECT HNAT 1 NAT CONECT HNAC 1 NAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ END HET A2C 46 HETNAM A2C 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hy HETNAM 2 A2C droxybenzenecarboximidamide) FORMUL A2C C18 H20 N6 O2 RESIDUE A2D 71 CONECT PA 4 O1A O2A O3A O5D CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5E CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D HD1 HD2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3CA CONECT O3D 2 C3D H3OA CONECT C2D 4 C3D O2D C1D H2CA CONECT O2D 2 C2D H2OA CONECT C1D 4 O4D C2D N9A H1D CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5E 2 PB C5E CONECT C5E 4 O5E C4E HE1 HE2 CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3CB CONECT O3E 2 C3E H3OB CONECT C2E 4 C3E O2E C1E H2CB CONECT O2E 2 C2E H2OB CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H6B1 H6B2 CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B CONECT HD1 1 C5D CONECT HD2 1 C5D CONECT H4D 1 C4D CONECT H3CA 1 C3D CONECT H3OA 1 O3D CONECT H2CA 1 C2D CONECT H2OA 1 O2D CONECT H1D 1 C1D CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT HE1 1 C5E CONECT HE2 1 C5E CONECT H4E 1 C4E CONECT H3CB 1 C3E CONECT H3OB 1 O3E CONECT H2CB 1 C2E CONECT H2OB 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H6B1 1 N6B CONECT H6B2 1 N6B CONECT H2B 1 C2B END HET A2D 71 HETSYN A2D BIS(ADENOSINE)-5'-DIPHOSPHATE HETNAM A2D BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDR HETNAM 2 A2D OXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE FORMUL A2D C20 H26 N10 O13 P2 RESIDUE A2E 81 CONECT O11 1 C9 CONECT C9 3 O11 C8 N10 CONECT C8 3 C9 C7 H8 CONECT N10 3 C9 C5 H10 CONECT C5 3 N10 C6 C4 CONECT C6 4 C5 C1 H61 H62 CONECT C4 3 C5 C7 C3 CONECT C7 3 C8 C4 H7 CONECT C3 4 C4 C2 N12 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 H11 H12A CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C30 C26 CONECT C30 4 C25 C31 H301 H302 CONECT C26 3 C25 C33 N27 CONECT C33 4 C26 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C30 C32 H311 H312 CONECT N27 2 C26 C28 CONECT C28 3 N27 C34 C29 CONECT C34 3 C28 C35 H34 CONECT C29 3 C24 C28 C37 CONECT C37 3 C29 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 END HET A2E 81 HETSYN A2E (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 HETSYN 2 A2E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC HETSYN 3 A2E ANE; (S)-TACRINE(10)-HUPYRIDONE HETNAM A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL] HETNAM 2 A2E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A2E C32 H44 N4 O1 RESIDUE A2F 15 CONECT F 1 C2 CONECT C2 3 F N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN7 1 N7 END HET A2F 15 HETSYN A2F 2-fluoro-7H-purin-6-amine HETNAM A2F 2-fluoroadenine FORMUL A2F C5 H4 F1 N5 RESIDUE A2G 30 CONECT O 2 C1 C5 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O C4 C6 H5 CONECT C6 4 C5 O6 H6 H14 CONECT O6 2 C6 H15 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H14 1 C6 CONECT H15 1 O6 END HET A2G 30 HETNAM A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE FORMUL A2G C8 H15 N1 O6 RESIDUE A2K 75 CONECT O33 1 C1 CONECT C1 3 O33 C4 C3 CONECT C4 3 C1 C20 H4 CONECT C20 3 C4 C6 C19 CONECT C6 4 C20 C7 H61C H62C CONECT C19 3 C20 C5 C8 CONECT C5 4 C19 C3 H51C H52C CONECT C3 4 C1 C5 H31C H32C CONECT C8 3 C19 C11 C9 CONECT C11 4 C8 C10 C21 H11 CONECT C10 4 C11 C12 H101 H102 CONECT C12 4 C10 C16 C13 C15 CONECT C16 4 C12 H161 H162 H163 CONECT C13 4 C12 C14 C9 H13 CONECT C14 4 C13 C2 H141 H142 CONECT C9 4 C8 C13 C7 H9 CONECT C7 4 C6 C9 H71C H72C CONECT C15 4 C12 C22 C2 H15 CONECT C22 3 C15 O24 C23 CONECT O24 1 C22 CONECT C23 4 C22 C31 C30 H23 CONECT C31 4 C23 C30 H311 H312 CONECT C30 4 C23 C31 H301 H302 CONECT C2 4 C14 C15 C39 H2 CONECT C39 3 C2 C40 H39 CONECT C40 3 C39 H401 H402 CONECT C21 3 C11 C29 C25 CONECT C29 3 C21 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 C32 CONECT C26 3 C27 C25 H26 CONECT C25 3 C21 C26 H25 CONECT C32 3 C27 C38 C34 CONECT C38 3 C32 N37 H38 CONECT N37 2 C38 C36 CONECT C36 3 N37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C32 C35 H34 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H2 1 C2 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H35 1 C35 END HET A2K 75 HETNAM A2K (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethe HETNAM 2 A2K nyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,1 HETNAM 3 A2K 4,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one FORMUL A2K C35 H37 N1 O2 RESIDUE A2L 47 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP3 OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' CA' CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET A2L 47 HETNAM A2L 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A2L C13 H20 N5 O8 P1 RESIDUE A2M 40 CONECT P 4 OP1 OP3 O5' OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM' CONECT C1' 4 O4' C2' N9 H1' CONECT CM' 4 O2' HM'1 HM'2 HM'3 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT OP2 2 P HOP2 xxCONECT HOP2 1 OP2 END HET A2M 40 HETNAM A2M 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL A2M C11 H16 N5 O7 P1 RESIDUE A2N 65 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBL CONECT CAA 4 CAY HAA HAAA HAAB CONECT OAC 1 CAY CONECT OAD 2 PBL HOAD CONECT OAE 1 PBM CONECT OAF 2 CBC HOAF CONECT OAI 2 CBF HOAI CONECT OAJ 1 PBL CONECT OAK 2 PBM HOAK CONECT CAO 4 OAU CBH HAO HAOA CONECT NAS 3 CAY CBI HNAS CONECT OAU 2 CAO PBM CONECT OAV 2 CBC CBH CONECT OAX 2 PBL PBM CONECT CAY 3 CAA OAC NAS CONECT CBC 4 OAF OAV CBI HBC CONECT CBF 4 OAI CBH CBI HBF CONECT CBH 4 CAO OAV CBF HBH CONECT CBI 4 NAS CBC CBF HBI CONECT PBL 4 O5' OAD OAJ OAX CONECT PBM 4 OAE OAK OAU OAX CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA xxCONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HOAI 1 OAI xxCONECT HOAK 1 OAK CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI END HET A2N 65 HETSYN A2N 2'-N-Acetyl ADP ribose HETNAM A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrof HETNAM 2 A2N uran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y HETNAM 3 A2N l)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen HETNAM 4 A2N diphosphate FORMUL A2N C17 H26 N6 O14 P2 RESIDUE A2O 47 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C6 4 C8 C14 H3 H4 CONECT C7 3 C2 C5 H5 CONECT C8 4 C6 N2 H6 H7 CONECT C9 4 C2 C12 H8 H9 CONECT C10 3 C11 C18 H10 CONECT C11 3 C10 C19 H11 CONECT C12 4 C9 C13 H12 H13 CONECT C13 3 C12 N2 O2 CONECT C14 4 C6 H14 H15 H16 CONECT C15 4 C16 S1 H17 H18 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H19 CONECT C18 3 C10 C16 H20 CONECT C19 3 C11 C17 H21 CONECT N1 3 C5 S1 H22 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 N1 END HET A2O 47 HETNAM A2O N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-ph HETNAM 2 A2O enylmethanesulfonamide FORMUL A2O C19 H22 N2 O3 S1 RESIDUE A2P 42 CONECT P1 4 O1P O2P O3P O2' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P1 C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A2P 42 HETNAM A2P ADENOSINE-2'-5'-DIPHOSPHATE FORMUL A2P C10 H15 N5 O10 P2 RESIDUE A2R 64 CONECT OP3 2 P2' HOP3 CONECT P2' 4 OP3 OP1 OP2 O2' CONECT OP1 2 P2' HOP1 CONECT OP2 1 P2' CONECT O2' 2 P2' C2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O4' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P P1 CONECT P1 4 O3 O11 O12 O15' CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O15' 2 P1 C15' CONECT C15' 4O15' C14' H5'3 H5'4 CONECT C14' 4C15' C13' O14' H14' CONECT C13' 4C14' O13' C12' H13' CONECT O13' 2C13' H16' CONECT C12' 4C13' O12' C11' H12' CONECT O12' 2C12' H15' CONECT C11' 4C12' O14' O11' H11' CONECT O14' 2C14' C11' CONECT O11' 2C11' H17' xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2 1 O2 xxCONECT HO11 1 O11 CONECT H5'3 1C15' CONECT H5'4 1C15' CONECT H14' 1C14' CONECT H13' 1C13' CONECT H16' 1O13' CONECT H12' 1C12' CONECT H15' 1O12' CONECT H11' 1C11' CONECT H17' 1O11' END HET A2R 64 HETNAM A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P HETNAM 2 A2R HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)- HETNAM 3 A2R 3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN HETNAM 4 A2R DIPHOSPHATE FORMUL A2R C15 H24 N5 O17 P3 RESIDUE A2T 88 CONECT O22 1 C20 CONECT C20 3 O22 C23 N19 CONECT C23 3 C20 C27 C26 CONECT C27 3 C23 C31 H27 CONECT C31 3 C27 C33 H31 CONECT C33 3 C31 C35 C30 CONECT C35 4 C33 C37 H351 H352 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 C42 H391 H392 CONECT C42 4 C39 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT C30 3 C33 C26 H30 CONECT C26 3 C23 C30 H26 CONECT N19 3 C20 C21 C18 CONECT C21 4 N19 C25 C24 H21 CONECT C25 4 C21 C29 H251 H252 CONECT C29 4 C25 N32 H291 H292 CONECT N32 3 C29 C34 C28 CONECT C34 4 N32 C36 H341 H342 CONECT C36 4 C34 C38 H361 H362 CONECT C38 4 C36 C41 C40 H38 CONECT C41 4 C38 H411 H412 H413 CONECT C40 4 C38 H401 H402 H403 CONECT C28 4 N32 C24 H281 H282 CONECT C24 4 C21 C28 H241 H242 CONECT C18 4 N19 C17 H181 H182 CONECT C17 3 C18 C15 C16 CONECT C15 3 C17 C13 H15 CONECT C13 3 C15 C12 H13 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 N44 CONECT N44 3 C12 C45 C4 CONECT C45 4 N44 H451 H452 H453 CONECT C4 3 N44 C2 C8 CONECT C2 3 C4 C3 H2 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 N6 H9 CONECT N6 2 C9 C3 CONECT C3 3 C2 N6 H3 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 C3 END HET A2T 88 HETNAM A2T N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDI HETNAM 2 A2T N-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE FORMUL A2T C35 H48 N4 O1 RESIDUE A2Y 45 CONECT O 2 N1 C11 CONECT S 2 C1 C12 CONECT C1 3 S C2 H1 CONECT N1 2 O C9 CONECT C2 3 C1 C3 H2 CONECT N2 4 C5 C10 H1N2 H2N2 CONECT C3 3 C2 C12 H3 CONECT C4 3 C9 C11 H44 CONECT C5 4 N2 C9 H15 H25 CONECT C9 3 N1 C4 C5 CONECT C10 4 N2 C61 C62 C63 CONECT C11 3 O C4 C12 CONECT C12 3 S C3 C11 CONECT C61 4 C10 C71 H161 H261 CONECT C62 4 C10 C72 H362 H462 CONECT C63 4 C10 C73 H563 H663 CONECT C71 4 C61 C81 C83 H171 CONECT C72 4 C62 C81 C82 H272 CONECT C73 4 C63 C82 C83 H373 CONECT C81 4 C71 C72 H181 H281 CONECT C82 4 C72 C73 H382 H482 CONECT C83 4 C71 C73 H583 H683 CONECT H44 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H161 1 C61 CONECT H261 1 C61 CONECT H362 1 C62 CONECT H462 1 C62 CONECT H563 1 C63 CONECT H663 1 C63 CONECT H171 1 C71 CONECT H272 1 C72 CONECT H373 1 C73 CONECT H181 1 C81 CONECT H281 1 C81 CONECT H382 1 C82 CONECT H482 1 C82 CONECT H583 1 C83 CONECT H683 1 C83 CONECT H1N2 1 N2 CONECT H2N2 1 N2 END HET A2Y 45 HETNAM A2Y (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl HETNAM 2 A2Y }tricyclo[3.3.1.1~3,7~]decan-1-aminium FORMUL A2Y C18 H23 N2 O1 S1 1+ RESIDUE A2Z 27 CONECT C1 3 C2 C6 H1 CONECT N1 3 C3 C8 C16 CONECT O1 2 C5 C12 CONECT C2 3 C1 C3 C10 CONECT O2 2 C4 C12 CONECT C3 3 N1 C2 C4 CONECT O3 1 C8 CONECT C4 3 O2 C3 C5 CONECT C5 3 O1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C8 3 N1 O3 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 C15 CONECT C12 4 O1 O2 H12 H12A CONECT C15 4 C10 H15 H15A H15B CONECT C16 4 N1 H16 H16A H16B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET A2Z 27 HETNAM A2Z 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one FORMUL A2Z C12 H11 N1 O3 RESIDUE A31 135 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 C1 C10 H7 H7A CONECT C8 4 C3 C10 H8 H8A CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C7 C8 C9 H10 CONECT C11 3 C1 N12 O13 CONECT N12 3 C11 C14 HN12 CONECT O13 1 C11 CONECT C14 4 N12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN30 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 O34 H33 H33A CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H35 H35A CONECT C36 4 C35 O37 H36 H36A CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 O40 H39 H39A CONECT O40 2 C39 C41 CONECT C41 4 O40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 N44 H43 H43A CONECT N44 3 C43 C45 HN44 CONECT C45 3 N44 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 S52 C59 H51 CONECT S52 2 C51 C53 CONECT C53 4 S52 C54 H53 H53A CONECT C54 4 C53 N58 C59 H54 CONECT N56 3 C57 C59 HN56 CONECT C57 3 N56 N58 O59 CONECT N58 3 C54 C57 HN58 CONECT C59 4 C51 C54 N56 H59 CONECT O59 1 C57 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN44 1 N44 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT HN56 1 N56 CONECT HN58 1 N58 CONECT H59 1 C59 END HET A31 135 HETNAM A31 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4 HETNAM 2 A31 -d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'- HETNAM 3 A31 (8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl] HETNAM 4 A31 amino}octyl)pentanediamide FORMUL A31 C44 H76 N6 O8 S1 RESIDUE A32 62 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO1 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C3' O1' O2' CONECT O1' 1 N1' CONECT O2' 1 N1' CONECT C7' 3 C5' O3' N2' CONECT O3' 1 C7' CONECT N2' 3 C7' C9' HN21 CONECT O1B 2 C2B C6B CONECT C2B 4 O1B C3B H2A1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C3B C5B C7B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 O1B C5B H6A1 H6'2 CONECT C7B 4 N4' C8' H7'1 H7'2 CONECT C8' 4 C7B C9' H8'1 H8'2 CONECT C9' 4 N2' C8' H9'1 H9'2 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O6 CONECT H2'1 1 C2' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT HN21 1 N2' CONECT H2A1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6A1 1 C6B CONECT H6'2 1 C6B CONECT H7'1 1 C7B CONECT H7'2 1 C7B CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' END HET A32 62 HETSYN A32 BMSC-0010 HETNAM A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL HETNAM 2 A32 )-GALACTOPYRANOSIDE FORMUL A32 C20 H29 N3 O10 RESIDUE A33 22 CONECT C1 3 C2 O12 O11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C9 NZ CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O92 1 C9 CONECT C9 3 C3 O92 O91 CONECT O91 2 C9 H91 CONECT O12 1 C1 CONECT O11 2 C1 H11 CONECT NZ 3 C3 HZ1 HZ2 CONECT O51 2 C5 H51 CONECT O52 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H91 1 O91 CONECT H11 1 O11 CONECT H51 1 O51 END HET A33 22 HETNAM A33 2-(carboxymethyl)-D-aspartic acid FORMUL A33 C6 H9 N1 O6 RESIDUE A34 39 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT C11 4 N6 H111 H112 H113 CONECT N6 3 C6 C11 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HA xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA 1 O3' END HET A34 39 HETNAM A34 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A34 C11 H16 N5 O6 P1 RESIDUE A35 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 CH2 H2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H6N1 H6N2 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HA CONECT O3P 2 P H3P CONECT CH2 4 N2 HH21 HH22 HH23 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' xxCONECT H3P 1 O3P CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET A35 41 HETNAM A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A35 C11 H17 N6 O6 P1 RESIDUE A36 40 CONECT S 4 N1 O1 O2 C4 CONECT N1 3 S C11 H1 CONECT O1 1 S CONECT C2 3 C3 C10 H2 CONECT N2 3 C12 C13 C15 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 4 S C3 H41C H42C CONECT C6 4 C15 H61C H62C H63C CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 F01 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C13 4 N2 C14 H131 H132 CONECT C15 4 N2 C6 H151 H152 CONECT C14 4 C13 H141 H142 H143 CONECT F01 1 C9 CONECT H1 1 N1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H7 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET A36 40 HETNAM A36 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulf HETNAM 2 A36 onamide FORMUL A36 C13 H21 F1 N2 O2 S1 RESIDUE A37 29 CONECT C 3 C2 C6 H CONECT C2 3 C C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S CONECT C6 3 C C5 CL3 CONECT S 4 C5 O O9 N CONECT O 1 S CONECT O9 1 S CONECT N 3 S C11 HN CONECT C11 3 N N12 O20 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL1 C17 CONECT CL1 1 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 O20 CONECT O20 2 C11 C19 CONECT CL2 1 C3 CONECT CL3 1 C6 CONECT H 1 C CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN 1 N CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 END HET A37 29 HETNAM A37 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESUL HETNAM 2 A37 FONAMIDE FORMUL A37 C13 H7 Cl3 N2 O3 S1 RESIDUE A38 37 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O 1 C8 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 END HET A38 37 HETNAM A38 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL A38 C10 H14 N5 O7 P1 RESIDUE A39 40 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CH3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CH3 4 O2' HH31 HH32 HH33 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET A39 40 HETNAM A39 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A39 C11 H16 N5 O7 P1 RESIDUE A3A 36 CONECT C8A 3 N9A N7A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C8A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT P 4 OP1 OP2 O6' O1 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5' H5'' CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 N9A O5' C2' H1' CONECT O1 2 P HO1 CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A xxCONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' xxCONECT HO1 1 O1 END HET A3A 36 HETNAM A3A 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE FORMUL A3A C10 H14 N5 O6 P1 RESIDUE A3B 14 CONECT CAA 3 CAE HAA1 HAA2 CONECT CAE 3 CAA CAG HAE CONECT CAG 4 CAE CAF NAB HAG CONECT CAF 3 CAG OAD OAC CONECT OAD 1 CAF CONECT OAC 1 CAF CONECT NAB 4 CAG HAB1 HAB2 HAB3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAB3 1 NAB END HET A3B 14 HETSYN A3B 2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE HETNAM A3B D-VINYLGLYCINE FORMUL A3B C4 H7 N1 O2 RESIDUE A3C 66 CONECT C01 4 O01 C02 H01 H01A CONECT O01 2 C01 P02 CONECT C02 4 C01 N03 H02 H02A CONECT P02 4 O01 O03 O06 O07 CONECT N03 3 C02 C11 C13 CONECT O03 2 P02 P04 CONECT P04 4 O03 O05 O08 O09 CONECT O05 2 P04 HO05 CONECT O06 1 P02 CONECT O07 2 P02 HO07 CONECT O08 1 P04 CONECT O09 2 P04 HO09 CONECT C11 4 N03 C12 H11 H11A CONECT C12 4 C11 C21 H12 H12A CONECT C13 4 N03 H13 H13A H13B CONECT C21 4 C12 C22 C30 H21 CONECT C22 3 C21 C23 C31 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 C32 C33 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C21 C25 C29 C34 CONECT C31 3 C22 H31 H31A CONECT C32 4 C26 H32 H32A H32B CONECT C33 4 C26 H33 H33A H33B CONECT C34 4 C30 H34 H34A H34B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 xxCONECT HO05 1 O05 xxCONECT HO07 1 O07 xxCONECT HO09 1 O09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET A3C 66 HETSYN A3C 13-aza-13,14-dihydrocopalyl diphosphate HETNAM A3C 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methyliden HETNAM 2 A3C edecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen HETNAM 3 A3C diphosphate FORMUL A3C C19 H37 N1 O7 P2 RESIDUE A3D 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N H81N H82N H83N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H81N 1 C8N CONECT H82N 1 C8N CONECT H83N 1 C8N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET A3D 72 HETNAM A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE FORMUL A3D C22 H28 N6 O14 P2 RESIDUE A3F 46 CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT CAC 4 OAQ HAC HACA HACB CONECT NAD 3 CAS HNAD HNAA CONECT OAE 2 CAR HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAR HAG CONECT CAH 3 CAF CAT HAH CONECT CAI 3 NAN CAU HAI CONECT CAJ 3 CAR CAT HAJ CONECT CAK 3 CAV CAW HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAU CAY HAM CONECT NAN 2 CAI CAS CONECT OAO 2 CAA CAW CONECT OAP 2 CAB CAX CONECT OAQ 2 CAC CAZ CONECT CAR 3 OAE CAG CAJ CONECT CAS 3 NAD NAN CAY CONECT CAT 3 CAH CAJ CAU CONECT CAU 3 CAI CAM CAT CONECT CAV 3 CAK CAL CAY CONECT CAW 3 CAK OAO CAZ CONECT CAX 3 CAL OAP CAZ CONECT CAY 3 CAM CAS CAV CONECT CAZ 3 OAQ CAW CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM END HET A3F 46 HETNAM A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]pheno HETNAM 2 A3F l FORMUL A3F C20 H20 N2 O4 RESIDUE A3G 40 CONECT C 3 O N8 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C C3' HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N HA HAA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 N8 C2' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HAA 1 CA CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET A3G 40 HETNAM A3G 3'-deoxy-3'-(glycylamino)adenosine FORMUL A3G C12 H17 N7 O4 RESIDUE A3M 30 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 C14 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C1 C4 HC51 HC52 CONECT C14 3 N3 C15 O18 CONECT C15 4 C14 C16 N19 H15 CONECT C16 4 C15 C17 C26 H16 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C14 CONECT N19 3 C15 H191 H192 CONECT C26 4 C16 H261 H262 H263 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET A3M 30 HETNAM A3M 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE FORMUL A3M C9 H18 N2 O1 RESIDUE A3N 38 CONECT C13 2 C12 H1 CONECT C12 2 C13 C11 CONECT C11 4 C12 N5 H2 H3 CONECT N5 3 C11 C10 H4 CONECT C10 4 N5 C9 H6 H7 CONECT C9 4 C10 O1 C8 H8 CONECT O1 2 C9 C6 CONECT C8 4 C9 O2 C7 H9 CONECT O2 2 C8 H10 CONECT C7 4 C8 O3 C6 H11 CONECT O3 2 C7 H12 CONECT C6 4 O1 C7 N3 H13 CONECT N3 3 C6 C5 C3 CONECT C5 3 N3 N4 H14 CONECT N4 2 C5 C2 CONECT C2 3 N4 C3 C1 CONECT C3 3 N3 C2 N2 CONECT N2 2 C3 C4 CONECT C4 3 N2 N1 H15 CONECT N1 2 C4 C1 CONECT C1 3 C2 N1 N6 CONECT N6 3 C1 H16 H17 CONECT H1 1 C13 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 N5 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 O2 CONECT H11 1 C7 CONECT H12 1 O3 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C4 CONECT H16 1 N6 CONECT H17 1 N6 END HET A3N 38 HETNAM A3N 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine FORMUL A3N C13 H16 N6 O3 RESIDUE A3P 42 CONECT P1 4 O1P O2P O3P O3' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A3P 42 HETNAM A3P ADENOSINE-3'-5'-DIPHOSPHATE FORMUL A3P C10 H15 N5 O10 P2 RESIDUE A3S 44 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N8 H3' CONECT N8 3 C3' C HN8 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 3 N8 CA O CONECT O 1 C CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT HN8 1 N8 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG END HET A3S 44 HETSYN A3S N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE HETNAM A3S SERINE-3'-AMINOADENOSINE FORMUL A3S C13 H19 N7 O5 RESIDUE A3T 47 CONECT C 3 O N8 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C C3' HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA OG CG2 HB CONECT OG 2 CB HOG CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 N8 C2' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HOG 1 OG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET A3T 47 HETNAM A3T 3'-deoxy-3'-(L-threonylamino)adenosine FORMUL A3T C14 H21 N7 O5 RESIDUE A40 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 CH2 H2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H6N1 H6N2 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HA CONECT O3P 2 P H3P CONECT CH2 4 N2 HH21 HH22 HH23 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' xxCONECT H3P 1 O3P CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET A40 41 HETNAM A40 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A40 C11 H17 N6 O6 P1 RESIDUE A41 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C4 N8 O9 O10 CONECT N8 3 S7 C11 HN8 CONECT O9 1 S7 CONECT O10 1 S7 CONECT C11 3 N8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 4 C14 H201 H202 H203 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 O18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET A41 33 HETNAM A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID FORMUL A41 C14 H13 N1 O4 S1 RESIDUE A42 35 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 N9 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 2 C1 N8 CONECT N8 1 C7 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT O21 2 C16 C22 CONECT C22 4 O21 H221 H222 H223 CONECT CL1 1 C15 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET A42 35 HETNAM A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL HETNAM 2 A42 )UREA FORMUL A42 C14 H12 Cl1 N5 O3 RESIDUE A43 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' N H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3' HN1 HN2 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET A43 37 HETNAM A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A43 C10 H15 N6 O5 P1 RESIDUE A44 47 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O2' CB' HCA2 HCA1 CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT OC' 2 CD' CB' CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HCA2 1 CA' CONECT HCA1 1 CA' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HCB1 1 CB' CONECT HCB2 1 CB' xxCONECT HOP3 1 OP3 END HET A44 47 HETNAM A44 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A44 C13 H20 N5 O8 P1 RESIDUE A45 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 O19 END HET A45 28 HETNAM A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 A45 YL)-BENZOIC ACID FORMUL A45 C11 H8 N6 O3 RESIDUE A46 38 CONECT C4 3 N1 C2 C10 CONECT N1 3 C4 C6 HN1 CONECT C6 3 N1 C7 O1 CONECT C7 3 C6 N2 C8 CONECT O1 1 C6 CONECT N2 3 C7 C11 HN2 CONECT C8 3 C7 C12 H8 CONECT C11 3 N2 C12 C13 CONECT C12 3 C8 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 CL1 CONECT CL1 1 C16 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 C9 C3 CONECT C9 3 C5 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C3 4 C5 C17 O2 H3 CONECT C17 4 C3 O3 H17 H17A CONECT O2 2 C3 HO2 CONECT O3 2 C17 HO3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET A46 38 HETNAM A46 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indol HETNAM 2 A46 e-2-carboxamide FORMUL A46 C17 H15 Cl1 N2 O3 RESIDUE A47 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 O1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O1 2 N6 C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET A47 40 HETNAM A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE FORMUL A47 C11 H16 N5 O7 P1 RESIDUE A48 61 CONECT CAD 4 CAE HAD1 HAD2 HAD3 CONECT CAE 3 CAD CAA CAH CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC CAF CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAF 3 CAB CAI HAF CONECT CAI 3 CAF CAJ CAH CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAH 3 CAE CAI B CONECT B 3 CAH N CAM CONECT N 3 B CAW CAP CONECT CAW 4 N CBD HAW1 HAW2 CONECT CBD 4 CAW FBF FBE FBC CONECT FBF 1 CBD CONECT FBE 1 CBD CONECT FBC 1 CBD CONECT CAP 3 N CAQ CAX CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAZ HAR CONECT CAZ 3 CAR OBA CAY CONECT OBA 2 CAZ HOBA CONECT CAY 3 CAZ CAX HAY CONECT CAX 3 CAP CAY HAX CONECT CAM 3 B CAL CAV CONECT CAL 3 CAM CAG CAK CONECT CAG 4 CAL HAG1 HAG2 HAG3 CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAK CAS CAU CONECT CAS 4 CAT HAS1 HAS2 HAS3 CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAM CAU CBB CONECT CBB 4 CAV HBB1 HBB2 HBB3 CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HOBA 1 OBA CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAK 1 CAK CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 CAU CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB END HET A48 61 HETSYN A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORA HETSYN 2 A48 NE HETNAM A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL FORMUL A48 C26 H29 B1 F3 N1 O1 RESIDUE A49 62 CONECT O1 1 C13 CONECT C13 3 O1 N1 C31 CONECT N1 3 C13 HN1 HN1A CONECT C31 4 C13 C10 C12 C26 CONECT C10 4 C31 C12 H10 H10A CONECT C12 4 C31 C10 H12 H12A CONECT C26 4 C31 N2 H26 H26A CONECT N2 3 C26 C17 C19 CONECT C17 4 N2 C16 H17 H17A CONECT C16 4 C17 C14 H16 H16A CONECT C19 4 N2 C20 H19 H19A CONECT C20 4 C19 C14 H20 H20A CONECT C14 4 C16 C20 N12 H14 CONECT N12 3 C14 C15 C11 CONECT C15 4 N12 C25 C24 H15 CONECT C25 4 C15 C24 H25 H25A CONECT C24 4 C15 C25 H24 H24A CONECT C11 3 N12 O13 C4 CONECT O13 1 C11 CONECT C4 3 C11 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 C9 O10 C8 CONECT C9 4 C7 H9 H9A H9B CONECT O10 2 C7 HO10 CONECT C8 4 C7 F23 F21 F22 CONECT F23 1 C8 CONECT F21 1 C8 CONECT F22 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HO10 1 O10 END HET A49 62 HETNAM A49 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N- HETNAM 2 A49 cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle HETNAM 3 A49 thyl]benzamide FORMUL A49 C23 H30 F3 N3 O3 RESIDUE A4A 29 CONECT C2 4 O1 O2 H2 H2A CONECT C4 3 C31 C53 H4 CONECT C6 3 N6 O6 C53 CONECT N6 3 C6 C51 HN6 CONECT O6 1 C6 CONECT C7 3 C12 C51 H7 CONECT C8 3 C9 C12 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C7 C8 C13 CONECT C13 3 C11 C12 C33 CONECT C31 3 C4 C32 O1 CONECT C32 3 C31 C33 O2 CONECT C33 3 C13 C32 C52 CONECT C51 3 N6 C7 C52 CONECT C52 3 C33 C51 C53 CONECT C53 3 C4 C6 C52 CONECT O1 2 C2 C31 CONECT O2 2 C2 C32 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 END HET A4A 29 HETSYN A4A Aristolactam II HETNAM A4A [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one FORMUL A4A C16 H9 N1 O3 RESIDUE A4C 102 CONECT OD1 1 CD1 CONECT CD1 3 OD1 ND1 C4 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD8 CD7 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT C4 3 CD1 C3 C12 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C12 3 C4 C11 N10 CONECT C11 3 C12 C1 C9 CONECT C1 3 C2 C11 H1 CONECT N10 2 C12 C14 CONECT C14 3 N10 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C13 3 C14 C8 C9 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N9 3 C9 CX1 HN9 CONECT CX1 4 N9 CX2 HX11 HX12 CONECT CX2 4 CX1 CX3 HX21 HX22 CONECT CX3 4 CX2 CX6 HX31 HX32 CONECT OD2 1 CD4 CONECT CD4 3 OD2 ND3 C25 CONECT ND3 3 CD4 CD5 HND3 CONECT CD5 4 ND3 CD6 HD51 HD52 CONECT CD6 4 CD5 ND4 HD61 HD62 CONECT ND4 3 CD6 CD0 CD9 CONECT CD0 4 ND4 HD01 HD02 HD03 CONECT CD9 4 ND4 HD91 HD92 HD93 CONECT C25 3 CD4 C26 C27 CONECT C26 3 C25 C15 H26 CONECT C15 3 C26 C17 H15 CONECT C27 3 C25 C16 N12 CONECT C16 3 C27 C17 C24 CONECT C17 3 C15 C16 H17 CONECT N12 2 C27 C18 CONECT C18 3 N12 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C22 3 C18 C23 C24 CONECT C23 3 C21 C22 H23 CONECT C24 3 C16 C22 N11 CONECT N11 3 C24 CX4 HN11 CONECT CX4 4 N11 CX5 HX41 HX42 CONECT CX5 4 CX4 CX6 HX51 HX52 CONECT CX6 4 CX3 CX5 HX61 HX62 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HND3 1 ND3 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD01 1 CD0 CONECT HD02 1 CD0 CONECT HD03 1 CD0 CONECT HD91 1 CD9 CONECT HD92 1 CD9 CONECT HD93 1 CD9 CONECT H26 1 C26 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN11 1 N11 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 END HET A4C 102 HETNAM A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ET HETNAM 2 A4C HYL]ACRIDINE-4-CARBOXAMIDE} FORMUL A4C C42 H50 N8 O2 RESIDUE A4D 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAR CONECT OAB 2 CAO HOAB CONECT OAC 2 CAP HOAC CONECT SAD 2 CAG HSAD CONECT CAG 4 SAD CAQ HAG HAGA CONECT OAK 2 CAQ CAR CONECT CAO 4 OAB CAP CAQ HAO CONECT CAP 4 OAC CAO CAR HAP CONECT CAQ 4 CAG OAK CAO HAQ CONECT CAR 4 N9 OAK CAP HAR CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HSAD 1 SAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET A4D 32 HETNAM A4D 5'-thioadenosine FORMUL A4D C10 H13 N5 O3 S1 RESIDUE A4L 138 CONECT O27 1 C26 CONECT C26 3 O27 C28 N25 CONECT C28 4 C26 H281 H282 H283 CONECT N25 3 C26 C23 H1 CONECT C23 4 N25 C24 C22 H23 CONECT C24 3 C23 N5 O4 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 C19 C10 H18 CONECT C10 3 N18 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL15 C1 CONECT CL15 1 C2 CONECT C9 3 C10 C14 C8 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 O16 C12 CONECT O16 2 C13 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C9 C11 N7 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H2 CONECT N1 3 C7 HN11 HN12 CONECT C7 4 N1 C15 H71 H72 CONECT C15 4 C7 C16 H151 H152 CONECT C16 4 C15 C18 H161 H162 CONECT C18 4 C16 C25 H181 H182 CONECT C25 4 C18 N2 C46 H25 CONECT N2 3 C25 N3 HN2 CONECT N3 3 N2 C27 HN3 CONECT C27 4 N3 C29 C42 H27 CONECT C29 3 C27 O1 N4 CONECT O1 1 C29 CONECT N4 3 C29 C30 HN4 CONECT C30 4 N4 C31 C38 H30 CONECT C31 3 C30 O2 C32 CONECT O2 1 C31 CONECT C32 3 C31 O3 C33 CONECT O3 1 C32 CONECT C33 4 C32 N5 C34 H33 CONECT N5 3 C24 C33 HN5 CONECT O4 1 C24 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 N6 H371 H372 CONECT N6 3 C37 HN61 HN62 CONECT C38 4 C30 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N8 H411 H412 CONECT N8 3 C41 HN81 HN82 CONECT C42 4 C27 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N9 H451 H452 CONECT N9 3 C45 HN91 HN92 CONECT C46 3 C25 O5 HC46 CONECT O5 1 C46 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 N25 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN7 1 N7 CONECT H2 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H30 1 C30 CONECT H33 1 C33 CONECT HN5 1 N5 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HC46 1 C46 END HET A4L 138 HETNAM A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMIN HETNAM 2 A4L O-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL) HETNAM 3 A4L AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXY HETNAM 4 A4L L)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM FORMUL A4L C46 H73 Cl1 N11 O7 1+ RESIDUE A4P 72 CONECT N9R 3 C8R C1R C4R CONECT C8R 3 N9R N7R H8R CONECT N7R 2 C8R C5R CONECT C5R 3 N7R C6R C4R CONECT C6R 3 C5R N6R N1R CONECT N6R 3 C6R H6R1 H6R2 CONECT N1R 2 C6R C2R CONECT C1R 4 N9R O4' C2' H1R CONECT C2R 3 N1R N3R H2R CONECT N3R 2 C2R C4R CONECT C4R 3 N9R C5R N3R CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C1R C4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C1R C3' O2' H2' CONECT O2' 2 C2' HO'2 CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HOB1 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 2 PD HOD1 CONECT O2D 1 PD CONECT O3D 2 PD C6A CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6 C10 CONECT C6 3 N5 C6A C7 CONECT C6A 4 O3D C6 H6A1 H6A2 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT H8R 1 C8R CONECT H6R1 1 N6R CONECT H6R2 1 N6R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' xxCONECT HOA1 1 O1A xxCONECT HOB1 1 O1B xxCONECT HOG1 1 O1G xxCONECT HOD1 1 O1D CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 END HET A4P 72 HETNAM A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN FORMUL A4P C17 H24 N10 O17 P4 RESIDUE A4V 29 CONECT N1 3 C1 C5 H12 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 C5 CONECT C3 3 C2 N3 N4 CONECT N3 3 C3 H2 H3 CONECT N4 2 C3 C4 CONECT C4 3 N4 N5 H4 CONECT N5 3 C4 C5 C12 CONECT C5 3 N1 C2 N5 CONECT C6 3 C7 C11 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 C12 CONECT C12 4 N5 C11 H10 H11 CONECT H1 1 C1 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N1 END HET A4V 29 HETNAM A4V 3-benzyladenine FORMUL A4V C12 H12 N5 1+ RESIDUE A51 25 CONECT C1 4 C2 O5 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O5 O6 CONECT O5 2 C1 C4 CONECT O6 1 C4 CONECT C7 3 C3 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET A51 25 HETNAM A51 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one FORMUL A51 C11 H11 N1 O2 RESIDUE A53 61 CONECT C1 3 C2 N5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C1 C4 HN5 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N9 O12 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C13 CONECT C11 3 C7 C10 C16 CONECT O12 1 C8 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 N27 H25 CONECT C26 4 C25 C28 H261 H262 CONECT N27 3 C25 H271 H272 CONECT C28 3 C26 C29 C32 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C33 CONECT C32 3 C28 C31 C36 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET A53 61 HETNAM A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3 HETNAM 2 A53 -YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDR HETNAM 3 A53 O-INDOL-2-ONE FORMUL A53 C29 H25 N5 O2 RESIDUE A54 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 O11 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 N10 H91C H92C CONECT N10 3 C9 H101 H102 CONECT O11 2 C7 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 2 C17 N19 CONECT N19 1 C18 CONECT CL2 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET A54 35 HETSYN A54 AR-C141954 HETNAM A54 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile FORMUL A54 C16 H15 Cl1 N2 O1 RESIDUE A55 37 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 F12 CONECT C5 3 C6 C4 C10 CONECT C4 3 C5 C3 N7 CONECT C3 3 C2 C4 F27 CONECT F27 1 C3 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 N9 C16 H8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N11 CONECT N11 3 C10 H111 H112 CONECT C16 4 C8 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C20 H18 CONECT C20 3 N18 C21 O22 CONECT C21 3 C20 C23 C26 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 O25 H24 CONECT O25 2 C24 C26 CONECT C26 3 C21 O25 H26 CONECT O22 1 C20 CONECT F12 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET A55 37 HETNAM A55 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)E HETNAM 2 A55 THYL]-3-FURAMIDE FORMUL A55 C15 H14 F2 N4 O2 RESIDUE A56 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 C12 CONECT C10 3 C4 C9 H10 CONECT BR1 1 C8 CONECT C12 3 C9 N13 N17 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N18 CONECT N17 2 C12 C16 CONECT N18 3 C16 H181 H182 CONECT N19 3 C14 H191 H192 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET A56 29 HETNAM A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL A56 C13 H10 Br1 N5 RESIDUE A58 57 CONECT C1 4 C5 H11A H12 H13 CONECT C2 4 C3 C7 N8 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C2 C6 H71 H72 CONECT N8 3 C2 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 N21 CONECT C19 3 C17 N20 C22 CONECT N20 2 C19 N21 CONECT N21 3 C18 N20 H21 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C25 O29 O30 CONECT O29 2 C28 H29 CONECT O30 1 C28 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 N21 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H29 1 O29 END HET A58 57 HETNAM A58 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROIND HETNAM 2 A58 ENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID FORMUL A58 C25 H27 N3 O2 RESIDUE A5A 47 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O N3S CONECT O 1 C CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3S 1 N3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A5A 47 HETNAM A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE FORMUL A5A C13 H19 N7 O7 S1 RESIDUE A5C 24 CONECT C1 4 C2 O1 H11C H12C CONECT C2 4 C1 O2 C40 H2 CONECT C4 4 C5 O4 C40 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O1 2 C1 H1 CONECT O2 2 C2 HA CONECT O6 2 C6 HC CONECT O4 2 C4 HB CONECT C6 4 C5 O6 O3 H6 CONECT O5 2 C5 H5L CONECT C40 4 C2 C4 O3 H40 CONECT O3 2 C6 C40 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H1 1 O1 CONECT HA 1 O2 CONECT H40 1 C40 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT HC 1 O6 CONECT H5L 1 O5 END HET A5C 24 HETNAM A5C (2R,3R,4S,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]OXOLANE-2,3,4- HETNAM 2 A5C TRIOL FORMUL A5C C6 H12 O6 RESIDUE A5D 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAZ CONECT OAB 2 CAW HOAB CONECT OAC 2 CAX HOAC CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAF CAS HAH CONECT CAK 4 SAQ CAS HAK HAKA CONECT CAL 4 SAR CAY HAL HALA CONECT OAP 2 CAY CAZ CONECT SAQ 2 CAK SAR CONECT SAR 2 CAL SAQ CONECT CAS 3 CAG CAH CAK CONECT CAW 4 OAB CAX CAY HAW CONECT CAX 4 OAC CAW CAZ HAX CONECT CAY 4 CAL OAP CAW HAY CONECT CAZ 4 N9 OAP CAX HAZ CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ END HET A5D 46 HETNAM A5D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisul HETNAM 2 A5D fanyl)methyl]tetrahydrofuran-3,4-diol FORMUL A5D C17 H19 N5 O3 S2 RESIDUE A5L 36 CONECT F 1 C2' CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 F C1' C3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET A5L 36 HETSYN A5L 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHA HETSYN 2 A5L TE HETNAM A5L 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETNAM 2 A5L yl)-9H-purin-6-amine FORMUL A5L C10 H13 F1 N5 O6 P1 RESIDUE A5M 36 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' H'1N H'2N CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H'1N 1 N2' CONECT H'2N 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET A5M 36 HETNAM A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE FORMUL A5M C9 H15 N4 O7 P1 RESIDUE A5N 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 2 CG C1 CONECT ND2 2 CG HD2 CONECT C1 3 OD1 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 H3 CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT HD2 1 ND2 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET A5N 20 HETNAM A5N O-carboxy-4-imino-L-homoserine FORMUL A5N C5 H8 N2 O5 RESIDUE A5O 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'A 1 C5' CONECT HO2' 1 O2' CONECT HO3' 1 O3' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET A5O 37 HETNAM A5O ADENINE ARABINOSE-5'-PHOSPHATE FORMUL A5O C10 H14 N5 O7 P1 RESIDUE A5P 27 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET A5P 27 HETNAM A5P ARABINOSE-5-PHOSPHATE FORMUL A5P C5 H13 O8 P1 RESIDUE A5R 41 CONECT C 3 O CA C5 CONECT N 3 CA H1N H2N CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG H1B H2B CONECT CD 4 NE CG H1D H2D CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD H1G H2G CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H1H1 H2H1 CONECT NH2 3 CZ H1H2 H2H2 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H13 H23 CONECT C4 4 C3 C5 H14 H24 CONECT C5 4 C C4 H15 H25 CONECT H1N 1 N CONECT H2N 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1H1 1 NH1 CONECT H2H1 1 NH1 CONECT H1H2 1 NH2 CONECT H2H2 1 NH2 CONECT O3 2 C1 H231 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H231 1 O3 END HET A5R 41 HETNAM A5R amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methanim HETNAM 2 A5R inium FORMUL A5R C11 H23 N4 O3 1+ RESIDUE A5T 75 CONECT CLA 1 C36 CONECT C36 3 CLA C33 C38 CONECT C33 3 C36 CLR3 C32 CONECT CLR3 1 C33 CONECT C38 3 C36 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 C37 C32 H34 CONECT C32 3 C33 C34 C29 CONECT C29 4 C32 N26 H29 H29A CONECT N26 3 C29 C28 C22 CONECT C28 4 N26 C31 C30 H28 CONECT C31 4 C28 C30 H31 H31A CONECT C30 4 C28 C31 H30 H30A CONECT C22 3 N26 O25 C20 CONECT O25 1 C22 CONECT C20 3 C22 C23 C19 CONECT C23 4 C20 N27 C H23 CONECT N27 3 C23 C24 HN27 CONECT C24 4 N27 C21 CA H24 CONECT C21 4 C24 C19 H21 H21A CONECT C 4 C23 NB H HA CONECT NB 3 C CA HNB CONECT CA 4 C24 NB HAA HAB CONECT C19 3 C20 C21 C18 CONECT C18 3 C19 C16 C17 CONECT C16 3 C18 C14 H16 CONECT C14 3 C16 C13 H14 CONECT C17 3 C18 C15 H17 CONECT C15 3 C17 C13 H15 CONECT C13 3 C14 C15 C12 CONECT C12 4 C13 C10 H12 H12A CONECT C10 4 C12 C8 H10 H10A CONECT C8 4 C10 O5 H8 H8A CONECT O5 2 C8 C3 CONECT C3 3 O5 C6 C2 CONECT C6 3 C3 F1 C9 CONECT F1 1 C6 CONECT C2 3 C3 CL11 C4 CONECT CL11 1 C2 CONECT C4 3 C2 F2 C7 CONECT F2 1 C4 CONECT C7 3 C4 C9 H7 CONECT C9 3 C6 C7 H9 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H34 1 C34 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H 1 C CONECT HA 1 C CONECT HNB 1 NB CONECT HAA 1 CA CONECT HAB 1 CA CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 END HET A5T 75 HETNAM A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph HETNAM 2 A5T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic HETNAM 3 A5T yclo[3.3.1]non-6-ene-6-carboxamide FORMUL A5T C33 H32 Cl3 F2 N3 O2 RESIDUE A60 81 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET A60 81 HETNAM A60 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 A60 {[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl HETNAM 3 A60 -2-hydroxypropyl]carbamate FORMUL A60 C29 H41 N3 O7 S1 RESIDUE A61 81 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET A61 81 HETNAM A61 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3- HETNAM 2 A61 [(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1- HETNAM 3 A61 benzyl-2-hydroxypropyl}carbamate FORMUL A61 C30 H39 N3 O7 S2 RESIDUE A63 31 CONECT CAQ 4 OAO H1 H2 H3 CONECT OAO 2 CAQ CAK CONECT CAK 3 OAO CAM CAL CONECT CAM 3 CAK CAI H4 CONECT CAI 3 CAM CAG H5 CONECT CAL 3 CAK CAJ H6 CONECT CAJ 3 CAL CAG H7 CONECT CAG 3 CAI CAJ CAA CONECT CAA 3 CAG OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAP CAE CONECT CAP 3 CAF CAS H8 CONECT CAS 3 CAP CAR H9 CONECT CAR 3 CAS CAN H10 CONECT CAN 3 CAR CAE H11 CONECT CAE 3 CAF CAN CAD CONECT CAD 3 CAE OAH CAB CONECT OAH 1 CAD CONECT CAB 3 CAA CAD H12 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAM CONECT H5 1 CAI CONECT H6 1 CAL CONECT H7 1 CAJ CONECT H8 1 CAP CONECT H9 1 CAS CONECT H10 1 CAR CONECT H11 1 CAN CONECT H12 1 CAB END HET A63 31 HETNAM A63 2-(4-methoxyphenyl)-4H-chromen-4-one FORMUL A63 C16 H12 O3 RESIDUE A64 36 CONECT CAS 4 C1 HAS1 HAS2 HAS3 CONECT CAP 3 CAO CAL C1 CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAK HAN CONECT CAL 3 CAP CAM HAL CONECT CAM 3 CAL CAK HAM CONECT CAK 3 CAN CAM CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG HAH CONECT C1 4 CAS CAP C H1 CONECT C 4 C1 HC1 HC2 HC3 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT H1 1 C1 CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET A64 36 HETNAM A64 4'-ISOPROPYLFLAVONE FORMUL A64 C18 H16 O2 RESIDUE A66 50 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET A66 50 HETNAM A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE FORMUL A66 C15 H24 N8 O3 RESIDUE A68 82 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET A68 82 HETNAM A68 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)s HETNAM 2 A68 ulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-is HETNAM 3 A68 oleucinamide FORMUL A68 C29 H43 N3 O6 S1 RESIDUE A69 76 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C40 H14 H14A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C14 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET A69 76 HETNAM A69 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylp HETNAM 2 A69 ropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyben HETNAM 3 A69 zamide FORMUL A69 C33 H33 N3 O5 S2 RESIDUE A6A 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET A6A 40 HETSYN A6A ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETSYN 2 A6A etrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate HETNAM A6A 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosp HETNAM 2 A6A hono-D-altritol FORMUL A6A C11 H16 N5 O7 P1 RESIDUE A6B 79 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 C1 C10 H7 H7A CONECT C8 4 C3 C10 H8 H8A CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C7 C8 C9 H10 CONECT C11 3 C1 N12 O13 CONECT N12 3 C11 C14 HN12 CONECT O13 1 C11 CONECT C14 4 N12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N36 H19 H19A CONECT C21 3 N22 N25 O29 CONECT N22 3 C21 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 4 C23 N25 C26 H24 CONECT N25 3 C21 C24 HN25 CONECT C26 4 C24 S27 H26 H26A CONECT S27 2 C26 C28 CONECT C28 4 C23 S27 C30 H28 CONECT O29 1 C21 CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C19 C34 HN36 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN36 1 N36 END HET A6B 79 HETNAM A6B (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi HETNAM 2 A6B eno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[ HETNAM 3 A6B 3.3.1.1~3,7~]decane-1-carboxamide FORMUL A6B C27 H44 N4 O3 S1 RESIDUE A6C 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET A6C 38 HETSYN A6C ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4- HETSYN 2 A6C dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho HETSYN 3 A6C sphate HETNAM A6C 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy HETNAM 2 A6C -6-O-phosphono-D-altritol FORMUL A6C C10 H16 N3 O8 P1 RESIDUE A6D 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBB CONECT OAB 1 NBD CONECT OAC 2 CAY HOAC CONECT OAD 2 CAZ HOAD CONECT OAE 1 NBD CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAT HAG CONECT CAH 3 CAF CAV HAH CONECT CAK 3 CAT CAV HAK CONECT CAL 4 SAR CAT HAL HALA CONECT CAM 4 SAS CBA HAM HAMA CONECT OAQ 2 CBA CBB CONECT SAR 2 CAL SAS CONECT SAS 2 CAM SAR CONECT CAT 3 CAG CAK CAL CONECT CAV 3 CAH CAK NBD CONECT CAY 4 OAC CAZ CBA HAY CONECT CAZ 4 OAD CAY CBB HAZ CONECT CBA 4 CAM OAQ CAY HBA CONECT CBB 4 N9 OAQ CAZ HBB CONECT NBD 3 OAB OAE CAV CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB END HET A6D 48 HETNAM A6D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitroben HETNAM 2 A6D zyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol FORMUL A6D C17 H18 N6 O5 S2 RESIDUE A6G 41 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET A6G 41 HETSYN A6G ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4- HETSYN 2 A6G dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho HETSYN 3 A6G sphate HETNAM A6G 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro HETNAM 2 A6G -2-deoxy-6-O-phosphono-D-altritol FORMUL A6G C11 H16 N5 O8 P1 RESIDUE A6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P END HET A6P 29 HETNAM A6P 6-O-phosphono-alpha-D-allopyranose FORMUL A6P C6 H13 O9 P1 RESIDUE A6T 75 CONECT C 4 C23 NB H HA CONECT CLA 1 C36 CONECT C36 3 CLA C33 C38 CONECT C33 3 C36 CLR3 C32 CONECT CLR3 1 C33 CONECT C38 3 C36 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 C37 C32 H34 CONECT C32 3 C33 C34 C29 CONECT C29 4 C32 N26 H29 H29A CONECT N26 3 C29 C28 C22 CONECT C28 4 N26 C31 C30 H28 CONECT C31 4 C28 C30 H31 H31A CONECT C30 4 C28 C31 H30 H30A CONECT C22 3 N26 O25 C20 CONECT O25 1 C22 CONECT C20 3 C22 C23 C19 CONECT C23 4 C C20 N27 H23 CONECT N27 3 C23 C24 HN27 CONECT C24 4 N27 C21 CA H24 CONECT C21 4 C24 C19 H21 H21A CONECT NB 3 C CA HNB CONECT CA 4 C24 NB HAA HAB CONECT C19 3 C20 C21 C18 CONECT C18 3 C19 C16 C17 CONECT C16 3 C18 C14 H16 CONECT C14 3 C16 C13 H14 CONECT C17 3 C18 C15 H17 CONECT C15 3 C17 C13 H15 CONECT C13 3 C14 C15 C12 CONECT C12 4 C13 C10 H12 H12A CONECT C10 4 C12 C8 H10 H10A CONECT C8 4 C10 O5 H8 H8A CONECT O5 2 C8 C3 CONECT C3 3 O5 C6 C2 CONECT C6 3 C3 F1 C9 CONECT F1 1 C6 CONECT C2 3 C3 CL11 C4 CONECT CL11 1 C2 CONECT C4 3 C2 F2 C7 CONECT F2 1 C4 CONECT C7 3 C4 C9 H7 CONECT C9 3 C6 C7 H9 CONECT H 1 C CONECT HA 1 C CONECT H38 1 C38 CONECT H37 1 C37 CONECT H34 1 C34 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HNB 1 NB CONECT HAA 1 CA CONECT HAB 1 CA CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 END HET A6T 75 HETNAM A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph HETNAM 2 A6T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic HETNAM 3 A6T yclo[3.3.1]non-6-ene-6-carboxamide FORMUL A6T C33 H32 Cl3 F2 N3 O2 RESIDUE A6U 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET A6U 37 HETSYN A6U ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETSYN 2 A6U yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydr HETSYN 3 A6U ogen phosphate HETNAM A6U 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1 HETNAM 2 A6U (2H)-yl)-6-O-phosphono-D-altritol FORMUL A6U C10 H15 N2 O9 P1 RESIDUE A70 123 CONECT N1 3 C C2 C6 CONECT C 3 N1 O N CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1 4 C21 N H11 H12 CONECT C21 4 C1 N2 H211 H221 CONECT N 3 C C1 C31 CONECT C31 4 N C4 C' H3 CONECT C4 3 C31 O1 N2 CONECT O1 1 C4 CONECT C' 4 C31 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 4 N2 C7 C22 H1 CONECT N2 3 C21 C4 C11 CONECT C7 3 C11 O2 N21 CONECT O2 1 C7 CONECT C22 4 C11 C32 H212 H222 CONECT C32 4 C22 C41 H311 H321 CONECT C41 4 C32 C51 H41 H42 CONECT C51 4 C41 H511 H521 H53 CONECT C12 4 C23 O11 C13 H121 CONECT C23 4 C12 C33 N21 H2 CONECT C33 4 C23 C1'1 H312 H322 CONECT C1'1 4 C33 C2'1 C6'1 H1' CONECT C2'1 4C1'1 C3'1 H2'1 H2'2 CONECT C3'1 4C2'1 C4'1 H3'1 H3'2 CONECT C4'1 4C3'1 C5'1 H4'1 H4'2 CONECT C5'1 4C4'1 C6'1 H5'1 H5'2 CONECT C6'1 4C1'1 C5'1 H6'1 H6'2 CONECT N21 3 C7 C23 HN22 CONECT O11 2 C12 HO1 CONECT C13 4 C12 C24 H122 H13 CONECT C24 4 C13 C8 C1'2 H24 CONECT C8 3 C24 O3 N3 CONECT O3 1 C8 CONECT C1'2 4 C24 C2'2 C3'2 H1'1 CONECT C2'2 4C1'2 H2'3 H2'4 H2'5 CONECT C3'2 4C1'2 H3'3 H3'4 H3'5 CONECT C14 4 N3 C25 H111 H123 CONECT N3 3 C8 C14 HN21 CONECT C25 4 C14 C34 H213 H223 CONECT C34 4 C25 C42 H313 H323 CONECT C42 4 C34 H411 H421 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H3 1 C31 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C11 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H311 1 C32 CONECT H321 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H53 1 C51 CONECT H121 1 C12 CONECT H2 1 C23 CONECT H312 1 C33 CONECT H322 1 C33 CONECT H1' 1C1'1 CONECT H2'1 1C2'1 CONECT H2'2 1C2'1 CONECT H3'1 1C3'1 CONECT H3'2 1C3'1 CONECT H4'1 1C4'1 CONECT H4'2 1C4'1 CONECT H5'1 1C5'1 CONECT H5'2 1C5'1 CONECT H6'1 1C6'1 CONECT H6'2 1C6'1 CONECT HN22 1 N21 CONECT HO1 1 O11 CONECT H122 1 C13 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H1'1 1C1'2 CONECT H2'3 1C2'2 CONECT H2'4 1C2'2 CONECT H2'5 1C2'2 CONECT H3'3 1C3'2 CONECT H3'4 1C3'2 CONECT H3'5 1C3'2 CONECT H111 1 C14 CONECT H123 1 C14 CONECT HN21 1 N3 CONECT H213 1 C25 CONECT H223 1 C25 CONECT H313 1 C34 CONECT H323 1 C34 CONECT H411 1 C42 CONECT H421 1 C42 CONECT H43 1 C42 END HET A70 123 HETSYN A70 A70450 HETNAM A70 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylal HETNAM 2 A70 anyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmeth HETNAM 3 A70 yl)-2-hydroxy-5-methylhexyl]-L-norleucinamide FORMUL A70 C42 H70 N6 O5 RESIDUE A71 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 4 C7 PT HN81 HN82 CONECT N9 4 PT HN91 HN92 HN93 CONECT N10 4 PT H101 H102 H103 CONECT PT 4 N8 N9 N10 N11 CONECT N11 4 PT H111 H112 H113 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H103 1 N10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H113 1 N11 END HET A71 37 HETNAM A71 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX FORMUL A71 C6 H25 N5 Pt1 RESIDUE A72 53 CONECT C12 4 C13 H121 H122 H123 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 4 C17 PT H181 H182 CONECT N19 4 PT H191 H192 H193 CONECT N20 4 PT H201 H202 H203 CONECT PT 4 N18 N19 N20 N21 CONECT N21 4 PT C22 H211 H212 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H193 1 N19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H203 1 N20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET A72 53 HETNAM A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX FORMUL A72 C12 H36 N4 Pt1 RESIDUE A73 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAO CAF CONECT CAO 3 CAE CAQ H2 CONECT CAQ 3 CAO CAR H3 CONECT CAR 3 CAQ CAP H4 CONECT CAP 3 CAR CAF H5 CONECT CAF 3 CAE CAP OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAM H6 CONECT CAM 3 CAI CAK H7 CONECT CAK 3 CAM BR1 CAL CONECT BR1 1 CAK CONECT CAL 3 CAK CAJ H8 CONECT CAJ 3 CAG CAL H9 CONECT H1 1 CAB CONECT H2 1 CAO CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAI CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAJ END HET A73 27 HETNAM A73 2-(4-bromophenyl)-4H-chromen-4-one FORMUL A73 C15 H9 Br1 O2 RESIDUE A74 46 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C C4 CL1 CONECT S 4 C4 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N N1 O3 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C7 C11 O3 CONECT O3 2 C6 C12 CONECT CL2 1 C2 CONECT CL1 1 C5 CONECT O4 2 C9 C13 CONECT C13 4 O4 H131 H132 H133 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 N2 O5 CONECT N2 2 C15 C16 CONECT C16 3 N2 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 C14 C17 H18 CONECT O5 2 C15 C19 CONECT C19 4 O5 H191 H192 H193 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN 1 N CONECT H8 1 C8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET A74 46 HETNAM A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3 HETNAM 2 A74 -BENZOXAZOL-2-YL]BENZENESULFONAMIDE FORMUL A74 C20 H15 Cl2 N3 O5 S1 RESIDUE A75 40 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT N14 3 C9 S15 H14 CONECT S15 4 N14 C16 O17 O18 CONECT C16 3 S15 C19 C23 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 O12 CONECT H14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET A75 40 HETNAM A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE HETNAM 2 A75 -1-CARBOXYLIC ACID FORMUL A75 C17 H17 N1 O4 S1 RESIDUE A76 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A76 116 HETNAM A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A76 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A76 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A76 O)-BUTYRAMIDE FORMUL A76 C44 H58 N8 O6 RESIDUE A77 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A77 116 HETNAM A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A77 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A77 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A77 O)-BUTYRAMIDE FORMUL A77 C44 H58 N8 O6 RESIDUE A78 117 CONECT C1 3 O2 N3 N22 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 3 C6 C10 H18 CONECT C9 3 C7 C11 H19 CONECT C10 3 N8 C11 H20 CONECT C11 3 C9 C10 H21 CONECT N22 3 C1 C23 H29 CONECT C23 4 N22 C24 C26 H30 CONECT C24 3 C23 O25 N38 CONECT O25 1 C24 CONECT C26 4 C23 C27 C28 H31 CONECT C27 4 C26 H32 H33 H34 CONECT C28 4 C26 H35 H36 H37 CONECT N38 3 C24 C39 H59 CONECT C39 4 N38 C40 C47 H60 CONECT C40 4 C39 C41 H61 H62 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H63 CONECT C43 3 C42 C44 H64 CONECT C44 3 C43 C45 H65 CONECT C45 3 C44 C46 H66 CONECT C46 3 C41 C45 H67 CONECT C47 4 C39 C49 H68 H69 CONECT O48 2 C49 H70 CONECT C49 4 C47 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H10 H1 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 3 C8 C14 H5 CONECT C13 3 C12 C15 H6 CONECT C14 3 N10 C15 H7 CONECT C15 3 C13 C14 H8 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 N8 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H29 1 N22 CONECT H30 1 C23 CONECT H31 1 C26 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H59 1 N38 CONECT H60 1 C39 CONECT H61 1 C40 CONECT H62 1 C40 CONECT H63 1 C42 CONECT H64 1 C43 CONECT H65 1 C44 CONECT H66 1 C45 CONECT H67 1 C46 CONECT H68 1 C47 CONECT H69 1 C47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H10 1 C2 CONECT H1 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 END HET A78 117 HETNAM A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN HETNAM 2 A78 -2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-ME HETNAM 3 A78 THYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMID HETNAM 4 A78 E FORMUL A78 C44 H60 N8 O5 2+ RESIDUE A79 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A79 116 HETNAM A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A79 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A79 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A79 O)-BUTYRAMIDE FORMUL A79 C44 H58 N8 O6 RESIDUE A7B 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O12 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C4 C14 CONECT O12 1 C9 CONECT C13 4 C7 H13 H13A H13B CONECT C14 4 O11 H14 H14A H14B CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET A7B 25 HETNAM A7B 8-methoxy-4-methylquinolin-2(1H)-one FORMUL A7B C11 H11 N1 O2 RESIDUE A7D 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAX CONECT OAB 2 CAH HOAB CONECT OAC 2 CAT HOAC CONECT OAD 2 CAU HOAD CONECT OAE 2 CAV HOAE CONECT CAH 4 OAB CAT HAH HAHA CONECT CAI 4 CAJ SAP HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAK 4 SAP CAW HAK HAKA CONECT OAO 2 CAW CAX CONECT SAP 2 CAI CAK CONECT CAT 4 OAC CAH CAJ HAT CONECT CAU 4 OAD CAV CAW HAU CONECT CAV 4 OAE CAU CAX HAV CONECT CAW 4 CAK OAO CAU HAW CONECT CAX 4 N9 OAO CAV HAX CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET A7D 46 HETNAM A7D 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine FORMUL A7D C14 H21 N5 O5 S1 RESIDUE A7I 48 CONECT C15 4 C16 C14 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C20 C18 CONECT C20 4 N17 C22 C21 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C14 H191 H192 CONECT C14 4 C15 C19 N13 H14 CONECT N13 3 C14 S12 H13 CONECT S12 4 N13 O23 O24 C10 CONECT O23 1 S12 CONECT O24 1 S12 CONECT C10 4 S12 C9 H101 H102 CONECT C9 4 C10 N8 H91C H92C CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 O25 C3 CONECT O25 1 C7 CONECT C3 3 C7 C2 S4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 CL6 S4 CONECT CL6 1 C5 CONECT S4 2 C3 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 N13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 N8 CONECT H2 1 C2 CONECT H1 1 C1 END HET A7I 48 HETNAM A7I 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-P HETNAM 2 A7I IPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE FORMUL A7I C15 H24 Cl1 N3 O3 S2 RESIDUE A7T 82 CONECT O26 1 C23 CONECT C23 3 O26 N27 C21 CONECT N27 3 C23 C32 C31 CONECT C32 4 N27 C36 H32 H32A CONECT C36 3 C32 C38 C37 CONECT C38 3 C36 C41 H38 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C39 H42 CONECT C39 3 C42 C43 C37 CONECT C43 4 C39 H43 H43A H43B CONECT C37 3 C36 C39 C40 CONECT C40 4 C37 H40 H40A H40B CONECT C31 4 N27 C35 C34 H31 CONECT C35 4 C31 C34 H35 H35A CONECT C34 4 C31 C35 H34 H34A CONECT C21 3 C23 C24 C20 CONECT C24 4 C21 N28 C29 H24 CONECT N28 3 C24 C25 HN28 CONECT C29 4 C24 N33 H29 H29A CONECT N33 3 C29 C30 HN33 CONECT C30 4 N33 C25 H30 H30A CONECT C25 4 N28 C30 C22 H25 CONECT C22 4 C25 C20 H22 H22A CONECT C20 3 C21 C22 C19 CONECT C19 3 C20 C17 C18 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C14 H15 CONECT C18 3 C19 C16 H18 CONECT C16 3 C18 C14 H16 CONECT C14 3 C15 C16 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 C8 H12 H12A CONECT C8 4 C12 O5 H8 H8A CONECT O5 2 C8 C3 CONECT C3 3 O5 C6 C2 CONECT C6 3 C3 CL9 C10 CONECT CL9 1 C6 CONECT C10 3 C6 C7 H10 CONECT C7 3 C10 C11 C4 CONECT C11 4 C7 H11 H11A H11B CONECT C4 3 C7 C2 H4 CONECT C2 3 C3 C4 CL1 CONECT CL1 1 C2 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H24 1 C24 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN33 1 N33 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H4 1 C4 END HET A7T 82 HETNAM A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphe HETNAM 2 A7T noxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabic HETNAM 3 A7T yclo[3.3.1]non-6-ene-6-carboxamide FORMUL A7T C35 H39 Cl2 N3 O3 RESIDUE A80 51 CONECT C1 4 C2 C10 C20 C21 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 C22 C23 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O24 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 O25 O26 CONECT C20 4 C1 H201 H202 H203 CONECT C21 4 C1 H211 H212 H213 CONECT C22 4 C4 H221 H222 H223 CONECT C23 4 C4 H231 H232 H233 CONECT O24 1 C12 CONECT O25 2 C19 H25 CONECT O26 1 C19 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 O25 END HET A80 51 HETNAM A80 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2- HETNAM 2 A80 yl)carbamoyl]benzoic acid FORMUL A80 C22 H25 N1 O3 RESIDUE A83 99 CONECT C 3 O N C25 CONECT O 1 C CONECT N 3 C C1 HN CONECT C1 4 N C2 H11 H12A CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 N2 C4 CONECT N2 2 N1 N3 CONECT N3 2 C2 N2 CONECT C4 4 N1 C5 C18 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 N4 H61 H62 CONECT N4 3 C6 C7 S CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT S 4 N4 O1 O2 C11 CONECT O1 1 S CONECT O2 1 S CONECT C11 3 S C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O3 2 C14 C17 CONECT C17 4 O3 H171 H172 H173 CONECT C18 4 C4 C19 H181 H182 CONECT O4 2 C5 HO4 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 C28 N5 H311 H312 CONECT N5 3 C31 C45 HN5 CONECT C45 3 N5 O46 O47 CONECT O46 1 C45 CONECT O47 2 C45 C48 CONECT C48 4 O47 C49 C50 C51 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT C51 4 C48 H511 H512 H513 CONECT HN 1 N CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO4 1 O4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN5 1 N5 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET A83 99 HETNAM A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBU HETNAM 2 A83 TYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TR HETNAM 3 A83 IAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE FORMUL A83 C37 H48 N6 O7 S1 RESIDUE A84 55 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT N14 3 C9 S15 H14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 F24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT F24 1 C21 CONECT C25 3 C19 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 O13 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET A84 55 HETNAM A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHEN HETNAM 2 A84 YL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARB HETNAM 3 A84 OXYLIC ACID FORMUL A84 C22 H25 F1 N2 O4 S1 RESIDUE A85 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 F1 F2 C49 CONECT F1 1 C46 CONECT F2 1 C46 CONECT C49 4 C46 O47 O48 C51 CONECT O47 2 C49 H68 CONECT O48 2 C49 H69 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 O47 CONECT H69 1 O48 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A85 116 HETNAM A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3 HETNAM 2 A85 -METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PH HETNAM 3 A85 ENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL- HETNAM 4 A85 UREIDO)-BUTYRAMIDE FORMUL A85 C44 H56 F2 N8 O6 RESIDUE A88 80 CONECT N1 3 N2 C7 C8 CONECT N2 3 N1 C3 C32 CONECT C3 3 N2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 C22 CONECT C5 4 N4 C6 C15 H5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 N1 C6 H71 H72 CONECT C8 4 N1 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C5 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 N4 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O30 CONECT C26 3 C25 C27 O29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 C26 HO9 CONECT O30 2 C25 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C32 4 N2 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O39 CONECT C37 3 C36 C38 O40 CONECT C38 3 C33 C37 H38 CONECT O39 2 C36 HO3 CONECT O40 2 C37 C41 CONECT C41 4 O40 H411 H412 H413 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO9 1 O29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT HO3 1 O39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET A88 80 HETSYN A88 A-98881 HETNAM A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZY HETNAM 2 A88 L-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE FORMUL A88 C34 H37 N3 O6 RESIDUE A89 77 CONECT C23 3 C24 O7 N1 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H25 CONECT C29 3 C24 C28 H26 CONECT C30 4 C26 H27 H28 H29 CONECT O7 1 C23 CONECT BR 1 C27 CONECT N1 3 C23 C9 H1 CONECT C9 4 N1 C10 C8 H12 CONECT C10 3 C9 O4 N2 CONECT O4 1 C10 CONECT C8 4 C9 C5 H10 H11 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H8 CONECT C4 3 C5 C3 H7 CONECT C7 3 C6 C2 H9 CONECT C3 3 C4 C2 H6 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 F1 F2 P1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 O2 O1 O3 CONECT O2 1 P1 CONECT O1 2 P1 H30 CONECT O3 2 P1 H31 CONECT N2 3 C10 C11 H2 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 N3 CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT N3 3 C12 H3 H4 CONECT H24 1 C25 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H1 1 N1 CONECT H12 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H8 1 C6 CONECT H7 1 C4 CONECT H9 1 C7 CONECT H6 1 C3 xxCONECT H30 1 O1 xxCONECT H31 1 O3 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H3 1 N3 CONECT H4 1 N3 END HET A89 77 HETNAM A89 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy HETNAM 2 A89 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide FORMUL A89 C30 H31 Br1 F2 I1 N4 O7 P1 RESIDUE A8B 70 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 HN11 CONECT C14 4 C9 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C8 C16 H17 H17A CONECT C19 4 C20 C22 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C24 H21 H21A CONECT C22 4 C19 C29 H22 H22A CONECT C24 4 C21 C25 H24 H24A CONECT N24 3 C30 C35 HN24 CONECT C25 4 N11 C24 H25 H25A CONECT C26 3 C27 N32 H26 CONECT C27 3 C26 C35 H27 CONECT C29 4 C22 C30 H29 H29A CONECT C30 4 N24 C29 H30 H30A CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 N24 C27 C34 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET A8B 70 HETSYN A8B TACRINE(8)-4-AMINOQUINOLINE HETNAM A8B N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTA HETNAM 2 A8B NE-1,8-DIAMINE FORMUL A8B C30 H36 N4 RESIDUE A8D 29 CONECT CAA 4 OAL HAA HAAA HAAB CONECT CAB 4 SAR HAB HABA HABB CONECT OAC 1 CAM CONECT OAD 1 SAR CONECT OAE 1 SAR CONECT CAF 3 CAG CAN HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAN CAP HAH CONECT CAI 3 CAO CAP HAI CONECT NAJ 3 CAM SAR HNAJ CONECT NAK 2 CAO CAQ CONECT OAL 2 CAA CAN CONECT CAM 3 OAC NAJ CAO CONECT CAN 3 CAF CAH OAL CONECT CAO 3 CAI NAK CAM CONECT CAP 3 CAH CAI CAQ CONECT CAQ 3 CAG NAK CAP CONECT SAR 4 CAB OAD OAE NAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAJ 1 NAJ END HET A8D 29 HETNAM A8D 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide FORMUL A8D C11 H11 N2 O4 S1 RESIDUE A8E 17 CONECT O 1 C CONECT C 3 O OXT CA CONECT N 3 CA HN HNA CONECT OXT 2 C HXT CONECT BR 1 CG CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 BR CB CD1 CONECT CD1 3 CG HD1 HD1A CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD1A 1 CD1 END HET A8E 17 HETNAM A8E (2S)-2-amino-4-bromopent-4-enoic acid FORMUL A8E C5 H8 Br1 N1 O2 RESIDUE A8M 50 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C4 H2 H2A CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET A8M 50 HETNAM A8M 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladen HETNAM 2 A8M osine FORMUL A8M C15 H25 N7 O3 RESIDUE A8N 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 N10 C16 CONECT N10 3 C5 C9 H101 CONECT N11 3 C7 C17 H11 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C9 C15 H161 H162 CONECT C17 4 N11 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 4 C24 H251 H252 H253 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H253 1 N25 END HET A8N 57 HETSYN A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROAC HETSYN 2 A8N RIDINIUM HETNAM A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE FORMUL A8N C21 H33 N3 2+ RESIDUE A8P 86 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 N18 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 N14 N44 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 N18 CONECT N18 3 C10 C17 C19 CONECT C19 4 N18 C20 O23 H19 CONECT C20 4 C19 C21 O43 H20 CONECT C21 4 C20 C22 O42 H21 CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C19 C22 CONECT C24 4 C22 O25 H24 H24A CONECT O25 2 C24 P26 CONECT P26 4 O25 O27 O28 O29 CONECT O27 2 P26 HO27 CONECT O28 1 P26 CONECT O29 2 P26 P30 CONECT P30 4 O29 O31 O32 O33 CONECT O31 2 P30 HO31 CONECT O32 1 P30 CONECT O33 2 P30 C34 CONECT C34 4 O33 C35 H34 H34A CONECT C35 4 C34 C36 N39 H35 CONECT C36 4 C35 C37 O41 H36 CONECT C37 4 C36 C38 O40 H37 CONECT C38 4 C37 N39 H38 H38A CONECT N39 4 C35 C38 H39A H39B CONECT O40 2 C37 HO40 CONECT O41 2 C36 HO41 CONECT O42 2 C21 HO42 CONECT O43 2 C20 HO43 CONECT N44 3 C13 HN44 HN4A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H81 1 C8 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 xxCONECT HO27 1 O27 xxCONECT HO31 1 O31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39A 1 N39 CONECT HO40 1 O40 CONECT HO41 1 O41 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HN44 1 N44 CONECT HN4A 1 N44 CONECT H9 1 N9 CONECT H82 1 C8 CONECT H1B 1 C1 CONECT H2A 1 C2 CONECT H39B 1 N39 END HET A8P 86 HETNAM A8P 8-n-octylamino-adenosine diphosphate hydroxypyrrolidine HETNAM 2 A8P diol FORMUL A8P C23 H42 N7 O12 P2 1+ RESIDUE A8S 39 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 4 C3 H6 H6A H6B CONECT C7 4 C5 O7 C8 C12 CONECT O7 2 C7 HO7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C1 HO11 CONECT C12 4 C7 C11 C14 C15 CONECT O12 1 C1 CONECT C13 4 C8 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13B 1 C13 END HET A8S 39 HETSYN A8S (+)-abscisic acid, (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-tri HETSYN 2 A8S methyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadieno HETSYN 3 A8S ic acid HETNAM A8S (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex HETNAM 2 A8S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid FORMUL A8S C15 H20 O4 RESIDUE A91 39 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 O5 O6 CONECT O5 2 C1 C4 CONECT O6 1 C4 CONECT N7 3 N3 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 2 C10 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 C23 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 N24 CONECT N22 2 C17 C21 CONECT C23 4 C19 H231 H232 H233 CONECT N24 3 C21 H241 H242 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET A91 39 HETNAM A91 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}A HETNAM 2 A91 MINO)-1,3-OXAZOL-2(3H)-ONE FORMUL A91 C17 H15 N5 O2 RESIDUE A92 44 CONECT F 1 C12 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C7 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C9 C12 H6 CONECT C7 3 C2 C12 C13 CONECT C8 3 C3 C10 C14 CONECT C9 3 C4 C6 C19 CONECT C10 3 C8 C11 N20 CONECT C11 3 C5 C10 N21 CONECT C12 3 F C6 C7 CONECT C13 3 C7 N20 N21 CONECT C14 3 C8 N23 O24 CONECT C15 4 C16 C17 H15 H15A CONECT C16 4 C15 C18 H16 H16A CONECT C17 4 C15 C19 H17 H17A CONECT C18 4 C16 N22 H18 H18A CONECT C19 4 C9 C17 N22 H19 CONECT N20 3 C10 C13 HN20 CONECT N21 2 C11 C13 CONECT N22 3 C18 C19 HN22 CONECT N23 3 C14 HN23 HN2A CONECT O24 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT HN22 1 N22 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET A92 44 HETNAM A92 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimida HETNAM 2 A92 zole-7-carboxamide FORMUL A92 C19 H19 F1 N4 O1 RESIDUE A93 46 CONECT CAE 3 OAE CAQ O3 CONECT OAE 1 CAE CONECT CAQ 3 CAE CAI CAM CONECT CAI 3 CAQ CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAR HAJ CONECT CAR 3 CAJ CAM CAF CONECT CAM 3 CAQ CAR HAM CONECT CAF 3 CAR CAG HAF CONECT CAG 3 CAF CAS HAG CONECT CAS 3 CAG CAL CAK CONECT CAL 3 CAS CAO HAL CONECT CAO 3 CAL CAB CAP CONECT CAB 4 CAO HAB HABA HABB CONECT CAP 3 CAO OAD CAN CONECT OAD 2 CAP HOAD CONECT CAN 3 CAP CAA CAK CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAK 3 CAS CAN HAK CONECT O3 2 CAE C18 CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT C18 3 O3 C19 C23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT F1 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 END HET A93 46 HETSYN A93 (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benz HETSYN 2 A93 oate HETNAM A93 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)e HETNAM 2 A93 thenyl]benzoate FORMUL A93 C23 H19 F1 O3 RESIDUE A94 46 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N8 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT N8 3 C3 HN81 HN82 CONECT C9 4 C5 N10 H91 H92 CONECT N10 3 C9 S11 HN10 CONECT S11 4 N10 O12 O13 C26 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 4 C15 O18 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C14 C17 CONECT O19 1 C17 CONECT C20 3 C16 N21 H20 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 S11 C25 C27 CONECT C27 3 C22 C26 H27 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 END HET A94 46 HETNAM A94 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-O HETNAM 2 A94 XODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFON HETNAM 3 A94 AMIDE FORMUL A94 C17 H19 N5 O4 S1 RESIDUE A96 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 H6 CONECT N10 3 C3 C11 HN10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 O21 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 CL24 CONECT O21 2 C14 N22 CONECT N22 2 O21 C23 CONECT C23 3 C15 N22 N25 CONECT CL24 1 C18 CONECT N25 3 C23 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C36 CONECT C31 3 C26 C30 H31 CONECT C36 4 C30 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 END HET A96 41 HETNAM A96 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl HETNAM 2 A96 ]amino}-1,2-benzisoxazole-7-carboxamide FORMUL A96 C19 H11 Cl1 F3 N5 O2 RESIDUE A99 65 CONECT C' 4 O2G C3' CM' H' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1B CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT O'L 1 N2' CONECT O'M 1 N2' CONECT C1' 3 C2' C6' H1' CONECT O1A 1 PA CONECT C1B 4 N9 C2B O4' H1B CONECT O1B 1 PB CONECT O1G 2 PG H1G CONECT C2' 3 C1' N2' C3' CONECT N2' 3 O'L O'M C2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA H2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HBB CONECT O2G 2 C' PG CONECT C3' 3 C' C2' C4' CONECT O3' 2 C3B HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3' C4B H3B CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 3 C3' C5' H4' CONECT O4' 2 C1B C4B CONECT C4B 4 C3B O4' C5B H4B CONECT C5' 3 C4' C6' H5' CONECT O5' 2 PA C5B CONECT C5B 4 C4B O5' H5B H5BA CONECT C6' 3 C1' C5' H6' CONECT CM' 4 C' HM' HM'A HM'B CONECT H' 1 C' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT HM' 1 CM' CONECT HM'A 1 CM' CONECT HM'B 1 CM' xxCONECT H2A 1 O2A xxCONECT HBB 1 O2B xxCONECT H1G 1 O1G END HET A99 65 HETNAM A99 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-n HETNAM 2 A99 itrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phospho HETNAM 3 A99 ryl]adenosine FORMUL A99 C18 H23 N6 O15 P3 RESIDUE A9D 45 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 O2 C3 OG CONECT O2 1 C1 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT OG 2 C1 CB CONECT C10 4 C8 C11 N14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C10 C13 C15 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H20 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H20 1 O17 CONECT HXT 1 OXT END HET A9D 45 HETNAM A9D (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolin HETNAM 2 A9D ate FORMUL A9D C14 H21 N3 O7 RESIDUE A9M 70 CONECT C1 3 O1 C2 NAX CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C22 4 C23 OAC H22 H22A CONECT C23 4 C22 NAX H23 H23A CONECT OAC 2 C22 HOAC CONECT NAX 3 C1 C23 HNAX CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HOAC 1 OAC CONECT HNAX 1 NAX END HET A9M 70 HETNAM A9M N-(2-hydroxyethyl)icosanamide FORMUL A9M C22 H45 N1 O2 RESIDUE A9N 37 CONECT O3 1 S CONECT S 4 O3 O2 N2 C11 CONECT O2 1 S CONECT N2 3 S C13 H2 CONECT C13 4 N2 C15 C14 H13 CONECT C15 3 C13 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C11 3 S C9 C12 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H101 H102 H103 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C12 3 C11 C6 H12 CONECT C6 3 C7 C12 C5 CONECT C5 3 C6 C2 C3 CONECT C2 3 C5 C1 N1 CONECT C1 4 C2 H11C H12C H13C CONECT C3 3 C5 C4 O1 CONECT C4 4 C3 H41C H42C H43C CONECT O1 2 C3 N1 CONECT N1 2 C2 O1 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET A9N 37 HETNAM A9N N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)- HETNAM 2 A9N 2-METHYL-BENZENESULFONAMIDE FORMUL A9N C15 H16 N2 O3 S1 RESIDUE A9O 27 CONECT C5 4 C4 H51C H52C H53C CONECT C4 3 C5 N C6 CONECT N 2 C4 O CONECT O 2 N C3 CONECT C6 3 C4 C3 C7 CONECT C3 3 O C6 C2 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET A9O 27 HETNAM A9O 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE FORMUL A9O C12 H13 N1 O1 RESIDUE A9P 24 CONECT C5 4 C4 H51C H52C H53C CONECT C4 3 C5 N C6 CONECT N 2 C4 O CONECT O 2 N C3 CONECT C6 3 C4 C3 C7 CONECT C3 3 O C6 C2 CONECT C2 4 C3 H21C H22C H23C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET A9P 24 HETNAM A9P 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE FORMUL A9P C11 H11 N1 O1 RESIDUE A9S 39 CONECT O3 1 C10 CONECT C10 3 O3 O1 C11 CONECT O1 2 C10 H1 CONECT C11 3 C10 C12 H2 CONECT C12 3 C11 C15 C8 CONECT C15 4 C12 H3 H4 H5 CONECT C8 3 C12 C9 H6 CONECT C9 3 C8 C5 H7 CONECT C5 4 C9 O4 C6 C4 CONECT O4 2 C5 H8 CONECT C6 4 C5 C14 C13 C1 CONECT C14 4 C6 H9 H10 H11 CONECT C13 4 C6 H12 H13 H14 CONECT C1 4 C6 C2 H15 H16 CONECT C4 3 C5 C7 C3 CONECT C7 4 C4 H17 H18 H19 CONECT C3 3 C4 C2 H20 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT H1 1 O1 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 O4 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C3 END HET A9S 39 HETNAM A9S (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex HETNAM 2 A9S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid FORMUL A9S C15 H20 O4 RESIDUE A9T 61 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 H11N H12N CONECT O1 2 C12 CAS CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 C4 C5 CONECT C4 3 C3 N3 C6 CONECT N4 3 C5 C6 H4 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C19 NBG H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 CAS H18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 NBG H161 H162 CONECT NBG 3 C20 C16 C21 CONECT CAS 4 O1 C18 HAS1 HAS2 CONECT OAB 1 C1 CONECT C22 3 C23 C21 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 CL1 CONECT C26 3 C25 C27 H26 CONECT CL1 1 C25 CONECT C21 4 NBG C22 H21 H22 CONECT C27 3 C22 C26 H27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H27 1 C27 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H3 1 C3 CONECT H8 1 C8 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET A9T 61 HETNAM A9T 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL) HETNAM 2 A9T -1H-BENZIMIDAZOLE-5-CARBOXAMIDE FORMUL A9T C27 H27 Cl1 N4 O2 RESIDUE A9U 61 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 H11N H12N CONECT O1 2 C12 CAS CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C5 HA CONECT C4 3 C3 N3 C6 CONECT N4 2 C5 C6 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C19 NBH H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 CAS H18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 NBH H161 H162 CONECT NBH 3 C20 C16 C21 CONECT CAS 4 O1 C18 HAS1 HAS2 CONECT OAB 1 C1 CONECT C22 3 C23 C21 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C21 4 NBH C22 H21 H22 CONECT C27 3 C22 C26 H27 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H27 1 C27 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H3 1 C3 CONECT H8 1 C8 CONECT HA 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET A9U 61 HETNAM A9U 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIM HETNAM 2 A9U IDAZOLE-6-CARBOXAMIDE FORMUL A9U C27 H28 N4 O2 RESIDUE A9Z 48 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OP3 CONECT OP2 2 P H1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' N1T C1' H7 CONECT N1T 3 C2' C5T N2T CONECT C5T 3 N1T C4T H8 CONECT C4T 3 C5T C6T N3T CONECT C6T 4 C4T C7T H9 H10 CONECT C7T 4 C6T H11 H12 H13 CONECT N3T 2 C4T N2T CONECT N2T 2 N1T N3T CONECT C1' 4 C2' O4' N9 H14 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H15 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT OP3 2 P H19 CONECT H1 1 OP2 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 C5T CONECT H9 1 C6T CONECT H10 1 C6T CONECT H11 1 C7T CONECT H12 1 C7T CONECT H13 1 C7T CONECT H14 1 C1' CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 xxCONECT H19 1 OP3 END HET A9Z 48 HETNAM A9Z 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5' HETNAM 2 A9Z -(dihydrogen phosphate) FORMUL A9Z C14 H19 N8 O6 P1 RESIDUE AA 26 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 N9 CONECT N10 3 C11 C14 H10 CONECT C11 3 C5 N10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 N10 C13 CONECT N9 3 C9 H91 H92 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H91 1 N9 CONECT H92 1 N9 END HET AA 26 HETNAM AA 9-AMINOACRIDINE FORMUL AA C13 H11 N2 1+ RESIDUE AA0 73 CONECT C3 3 C4 C35 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C20 CONECT C9 3 N10 C33 O39 CONECT N10 3 C9 C11 C20 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C28 C24 CONECT C28 4 N23 C27 H281 H282 CONECT C27 4 C28 O26 H271 H272 CONECT O26 2 C27 C25 CONECT C25 4 O26 C24 H251 H252 CONECT C24 4 N23 C25 H241 H242 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C20 3 N6 N10 H20 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C3 C34 N31 CONECT C41 4 C40 N31 H411 H412 CONECT C40 4 C41 N39 H401 H402 CONECT N31 3 C35 C41 C37 CONECT N39 3 C40 C38 C43 CONECT C38 4 N39 C37 H381 H382 CONECT O39 1 C9 CONECT C37 4 N31 C38 H371 H372 CONECT C43 4 N39 H431 H432 H433 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET AA0 73 HETNAM AA0 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylide HETNAM 2 AA0 ne-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4- HETNAM 3 AA0 carboxamide FORMUL AA0 C30 H33 N7 O3 RESIDUE AA1 29 CONECT N3 3 N6 H3N1 H3N2 CONECT C4 3 O5 N6 C11 CONECT O5 1 C4 CONECT N6 3 N3 C4 C7 CONECT C7 4 N6 C8 H7C1 H7C2 CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 H10 CONECT C11 4 C4 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 3 C12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AA1 29 HETNAM AA1 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID FORMUL AA1 C8 H14 N2 O5 RESIDUE AA2 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N19 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 CL20 CONECT C6 3 N1 C5 H6 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C18 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C2 C13 H19 CONECT CL20 1 C5 CONECT C21 4 C10 C22 C23 N24 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N24 3 C21 H241 H242 CONECT C25 4 C16 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 N19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET AA2 62 HETSYN AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MO HETSYN 2 AA2 RPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE HETNAM AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE FORMUL AA2 C25 H30 Cl1 N5 O1 RESIDUE AA3 16 CONECT N 3 CA H HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET AA3 16 HETNAM AA3 2-AMINOBUTYRIC ACID FORMUL AA3 C4 H9 N1 O2 RESIDUE AA4 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG OE HD2 HD3 CONECT OE 2 CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 OE CONECT HXT 1 OXT END HET AA4 20 HETNAM AA4 2-AMINO-5-HYDROXYPENTANOIC ACID FORMUL AA4 C5 H11 N1 O3 RESIDUE AA5 43 CONECT N 2 CA C4A CONECT CA 4 N C CB HA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O2 2 C HO2 CONECT C2 3 C2A C3 N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N C4 H4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3 2 C3 HO3 CONECT O3P 2 P H3P CONECT O4P 2 C5A P CONECT P 4 O1P O2P O3P O4P CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 xxCONECT H2P 1 O2P CONECT HO3 1 O3 xxCONECT H3P 1 O3P END HET AA5 43 HETNAM AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY] HETNAM 2 AA5 METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE FORMUL AA5 C13 H19 N2 O7 P1 S1 RESIDUE AA6 34 CONECT N 3 CA CN HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 NE CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 OZ CONECT CZ1 3 CE1 CE2 OH1 CONECT OZ 2 CE2 HOZ CONECT OH1 2 CZ1 HO1 CONECT NE 3 CD1 CZ2 HNE CONECT CZ2 4 NE OH2 HZ1 HZ2 CONECT OH2 2 CZ2 HO2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOZ 1 OZ CONECT HO1 1 OH1 CONECT HNE 1 NE CONECT HZ1 1 CZ2 CONECT HZ2 1 CZ2 CONECT HO2 1 OH2 CONECT HXT 1 OXT END HET AA6 34 HETNAM AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-ME HETNAM 2 AA6 THYLAMINO-PROPIONIC ACID FORMUL AA6 C11 H16 N2 O5 RESIDUE AA7 77 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 H11 CONECT C14 3 C9 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C20 N36 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N11 C24 H251 H252 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 C27 C34 N36 CONECT N36 3 C19 C35 H36 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET AA7 77 HETNAM AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMI HETNAM 2 AA7 NE FORMUL AA7 C33 H40 N4 RESIDUE AA8 86 CONECT O6 1 C24 CONECT C24 3 O6 O5 C23 CONECT O5 2 C24 H1 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C31 C21 CONECT C31 4 C22 H3 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C30 C19 H8 CONECT C30 4 C20 H9 H10 H11 CONECT C19 4 C20 O4 C18 H12 CONECT O4 2 C19 H13 CONECT C18 4 C19 C29 C17 H14 CONECT C29 4 C18 H15 H16 H17 CONECT C17 3 C18 O3 C16 CONECT O3 1 C17 CONECT C16 4 C17 C28 C15 H18 CONECT C28 4 C16 H19 H20 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C27 C13 CONECT C27 4 C14 H23 H24 H25 CONECT C13 3 C14 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C11 4 C12 C10 H28 H29 CONECT C10 4 C11 C26 C9 H30 CONECT C26 4 C10 H31 H32 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C25 C7 CONECT C25 4 C8 H36 H37 H38 CONECT C7 3 C8 C6 H39 CONECT C6 3 C7 C5 H40 CONECT C5 4 C6 O2 C4 H42 CONECT O2 2 C5 H43 CONECT C4 4 C5 C3 H44 H45 CONECT C3 4 C4 C2 H46 H35 CONECT C2 4 C3 C1 H47 H41 CONECT C1 3 C2 O1 O1' CONECT O1 1 C1 CONECT O1' 2 C1 H48 CONECT H1 1 O5 CONECT H2 1 C23 CONECT H3 1 C31 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C19 CONECT H13 1 O4 CONECT H14 1 C18 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C16 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C15 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C13 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C10 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C9 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 C25 CONECT H39 1 C7 CONECT H40 1 C6 CONECT H42 1 C5 CONECT H43 1 O2 CONECT H44 1 C4 CONECT H45 1 C4 CONECT H46 1 C3 CONECT H47 1 C2 CONECT H48 1 O1' CONECT H35 1 C3 CONECT H41 1 C2 END HET AA8 86 HETNAM AA8 Anguinomycin A, bound form FORMUL AA8 C31 H48 O7 RESIDUE AA9 93 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N36 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 O22 C23 H21 CONECT O22 2 C21 H22 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT N36 3 C6 C37 S43 CONECT C37 3 N36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT S43 4 N36 C44 O45 O46 CONECT C44 4 S43 H441 H442 H443 CONECT O45 1 S43 CONECT O46 1 S43 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET AA9 93 HETNAM AA9 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXO HETNAM 2 AA9 ETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYL HETNAM 3 AA9 AMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE FORMUL AA9 C35 H47 N5 O5 S1 RESIDUE AAA 39 CONECT C1 3 C1A C2 C6 CONECT C1A 3 C1 C1B O1B CONECT C1B 4 C1A H1B1 H1B2 H1B3 CONECT O1B 1 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C8A C9 H8 CONECT C8A 3 C8 N8B O8B CONECT N8B 3 C8A HN81 HN82 CONECT O8B 1 C8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 BR1 C11 CONECT BR1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 BR2 CONECT BR2 1 C14 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN81 1 N8B CONECT HN82 1 N8B CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET AAA 39 HETNAM AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE FORMUL AAA C17 H16 Br2 N2 O2 RESIDUE AAB 24 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET AAB 24 HETNAM AAB 2-DEOXY-5-PHOSPHORIBOSE GROUP FORMUL AAB C5 H11 O7 P1 RESIDUE AAC 15 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 N1 HC21 HC22 CONECT C3 3 C4 N1 O3 CONECT C4 4 C3 HC41 HC42 HC43 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET AAC 15 HETNAM AAC ACETYLAMINO-ACETIC ACID FORMUL AAC C4 H7 N1 O3 RESIDUE AAD 45 CONECT C4' 4 O4' C3' C5' HC4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC3 CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' HC2 CONECT O2' 2 C2' HO2 CONECT C1' 4 O4' C2' N9 HC1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N2 3 O2 HN21 HN22 CONECT O2 2 N2 CB CONECT CB 4 O2 CG HCB1 HCB2 CONECT CG 4 CB SD HCG1 HCG2 CONECT SD 3 CG CE C5' CONECT CE 4 SD HCE1 HCE2 HCE3 CONECT C5' 4 C4' SD HC51 HC52 CONECT HC4 1 C4' CONECT HC3 1 C3' CONECT HO3 1 O3' CONECT HC2 1 C2' CONECT HO2 1 O2' CONECT HC1 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2A 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCE3 1 CE CONECT HC51 1 C5' CONECT HC52 1 C5' END HET AAD 45 HETSYN AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSI HETSYN 2 AAD NE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL HETSYN 3 AAD )SULFONIUM HETNAM AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROX HETNAM 2 AAD Y-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM FORMUL AAD C13 H21 N6 O4 S1 1+ RESIDUE AAE 13 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 H91 H92 H93 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AAE 13 HETNAM AAE ACETOACETIC ACID FORMUL AAE C4 H6 O3 RESIDUE AAF 58 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 N15 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C10 C13 CONECT C10 4 N8 C11 C14 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N8 C12 H131 H132 CONECT C14 4 C10 N18 H141 H142 CONECT N15 3 C9 C16 HN15 CONECT C16 3 N15 O17 N19 CONECT O17 1 C16 CONECT N18 3 C14 H181 H182 CONECT N19 3 C16 C20 HN19 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C23 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 O28 H291 H292 H293 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN15 1 N15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET AAF 58 HETNAM AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDI HETNAM 2 AAF N-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]A HETNAM 3 AAF MINO}BENZOATE FORMUL AAF C20 H29 N5 O4 RESIDUE AAG 31 CONECT N1 3 C1 C8 HN1 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 4 C1 C4 HC21 HC22 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT N2 3 C5 C6 HN2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 HN31 HN32 CONECT N4 2 C6 HN4 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT C8 3 N1 C9 O4 CONECT C9 4 C8 HC91 HC92 HC93 CONECT O4 1 C8 CONECT HN1 1 N1 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HO2 1 O2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 END HET AAG 31 HETNAM AAG N-ALPHA-L-ACETYL-ARGININE FORMUL AAG C8 H16 N4 O3 RESIDUE AAH 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C17 CONECT C12 4 N11 P13 H121 H122 CONECT P13 4 C12 O14 O15 O16 CONECT O14 1 P13 CONECT O15 2 P13 HO5 CONECT O16 2 P13 HO6 CONECT C17 4 N11 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 HO2 CONECT O23 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT HO5 1 O15 xxCONECT HO6 1 O16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO2 1 O22 END HET AAH 42 HETNAM AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPH HETNAM 2 AAH ONIC ACID FORMUL AAH C13 H19 N2 O7 P1 RESIDUE AAI 43 CONECT C1 3 N2 N5 C13 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 N5 C9 CONECT N5 2 C1 C4 CONECT C6 3 C3 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C6 N11 O12 CONECT N11 3 C10 H111 H112 CONECT O12 1 C10 CONECT C13 4 C1 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 4 N16 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET AAI 43 HETSYN AAI 2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxy HETSYN 2 AAI lic acid amide HETNAM AAI trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpipe HETNAM 2 AAI ridinium FORMUL AAI C16 H22 N4 O1 RESIDUE AAL 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C6 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET AAL 21 HETNAM AAL 3,6-ANHYDRO-L-GALACTOSE FORMUL AAL C6 H10 O5 RESIDUE AAM 37 CONECT C8A 3 N9A N7A H8A CONECT N9A 2 C8A C4A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 3 C8A C5A C1' CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT P 4 O1P O2P O3P O6' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N7A O5' C2' H1' CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET AAM 37 HETNAM AAM ALPHA-ADENOSINE MONOPHOSPHATE FORMUL AAM C10 H14 N5 O7 P1 RESIDUE AAN 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' O3' O4' CONECT O3' 1 N4' CONECT O4' 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET AAN 20 HETNAM AAN 2-(4-NITROPHENYL)ACETIC ACID FORMUL AAN C8 H7 N1 O4 RESIDUE AAO 129 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A H11 CONECT O3A 2 C3A H10 CONECT O4A 2 C4A H9 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 C2B O5B O4H H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H13 CONECT O3B 2 C3B H12 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 C2C O5C O4G H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT O2C 2 C2C H6 CONECT O3C 2 C3C H7 CONECT O5C 2 C1C C5C CONECT N4C 3 C4C C1H H8 CONECT C1H 4 N4C C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H H15 CONECT O3H 2 C3H H14 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O1G O5G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O1G 2 C1G C4T CONECT O2G 2 C2G H2 CONECT O3G 2 C3G H1 CONECT O4G 2 C1C C4G CONECT O5G 2 C1G C5G CONECT O6G 2 C6G H6G CONECT C1T 4 C2T O1T O5T H1T CONECT C2T 4 C1T C3T O2T H2T CONECT C3T 4 C2T C4T O3T H3T CONECT C4T 4 O1G C3T C5T H4T CONECT C5T 4 C4T C6T O5T H5T CONECT C6T 4 C5T O6T H6T1 H6T2 CONECT O1T 2 C1T H5 CONECT O2T 2 C2T H4 CONECT O3T 2 C3T H3 CONECT O5T 2 C1T C5T CONECT O6T 2 C6T H6T CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H11 1 O2A CONECT H10 1 O3A CONECT H9 1 O4A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H13 1 O2B CONECT H12 1 O3B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H6 1 O2C CONECT H7 1 O3C CONECT H8 1 N4C CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT H15 1 O2H CONECT H14 1 O3H CONECT H7H 1 O7H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H2 1 O2G CONECT H1 1 O3G CONECT H6G 1 O6G CONECT H1T 1 C1T CONECT H2T 1 C2T CONECT H3T 1 C3T CONECT H4T 1 C4T CONECT H5T 1 C5T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H5 1 O1T CONECT H4 1 O2T CONECT H3 1 O3T CONECT H6T 1 O6T END HET AAO 129 HETSYN AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY] HETSYN 2 AAO -5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN HETSYN 3 AAO O}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE HETNAM AAO ACARBOSE DERIVED HEXASACCHARIDE FORMUL AAO C37 H63 N1 O28 RESIDUE AAP 39 CONECT C 3 CA O N CONECT CA 4 C C1 N' HA CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL2 1 C2 CONECT CL6 1 C6 CONECT N' 3 CA C1' HN' CONECT C1' 3 N' C2' C6' CONECT C2' 3 C1' C3' C' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' CM5 CONECT C6' 3 C1' C5' H6' CONECT C' 3 C2' O' CM' CONECT O' 1 C' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT CM5 4 C5' HM51 HM52 HM53 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN' 1 N' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET AAP 39 HETNAM AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANIL HETNAM 2 AAP INO)ACETAMIDE FORMUL AAP C17 H16 Cl2 N2 O2 RESIDUE AAQ 48 CONECT N1 3 C3 C17 HN1 CONECT C3 3 N1 C2 C16 CONECT C2 3 C3 C4 H2 CONECT C4 3 C2 C5 C19 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 C7 C16 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C3 C6 N3 CONECT N3 2 C16 C17 CONECT C17 3 N1 N3 N4 CONECT N4 3 C17 C1 HN4 CONECT C1 4 N4 H1 H1A H1B CONECT N5 2 C5 C18 CONECT C18 3 N5 N6 N7 CONECT N6 3 C18 HN6 HN6A CONECT N7 3 C18 C19 HN7 CONECT C19 3 C4 N7 O1 CONECT O1 1 C19 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 END HET AAQ 48 HETNAM AAQ 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-di HETNAM 2 AAQ hydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL AAQ C19 H21 N7 O1 RESIDUE AAR 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET AAR 28 HETNAM AAR ARGININEAMIDE FORMUL AAR C6 H16 N5 O1 1+ RESIDUE AAS 26 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 O3 O4 CONECT C8 4 C7 H81 H82 H83 CONECT HG 2 C3 O3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 C7 HG CONECT O4 1 C7 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C4 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AAS 26 HETNAM AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AAS C8 H10 Hg1 N2 O4 S1 RESIDUE AAT 58 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HCA1 HCA2 CONECT CB 3 CA CG HCB CONECT CG 3 CB SD C11 CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' O2' C1' H2'C CONECT O2' 2 C2' H2'O CONECT C1' 4 O4' C2' N9 H1'C CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 CG C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 H161 H162 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB 1 CB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H1'C 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 N16 CONECT H162 1 N16 END HET AAT 58 HETNAM AAT S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE FORMUL AAT C18 H29 N7 O3 S1 RESIDUE AAU 86 CONECT C1 4 O2 H11A H12A H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C46 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C44 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 C31 CONECT C8 4 N7 C9 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 O17 C18 H16 CONECT O17 2 C16 H17 CONECT C18 4 C16 N19 H181 H182 CONECT N19 3 C18 N20 C33 CONECT N20 3 N19 C21 C31 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 C23 C30 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O26 C27 CONECT O26 2 C25 H26 CONECT C27 3 C25 O28 C30 CONECT O28 2 C27 C29 CONECT C29 4 O28 H291 H292 H293 CONECT C30 3 C22 C27 H30 CONECT C31 3 N7 N20 O32 CONECT O32 1 C31 CONECT C33 3 N19 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C42 CONECT O41 2 C40 H41 CONECT C42 3 C40 C43 H42 CONECT C43 3 C37 C42 H43 CONECT C44 3 C5 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C3 C45 O47 CONECT O47 2 C46 H47 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 O47 END HET AAU 86 HETNAM AAU (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYB HETNAM 2 AAU ENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN HETNAM 3 AAU -3-ONE FORMUL AAU C36 H39 N3 O8 RESIDUE AAV 57 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 N2 C6 H7 H7A CONECT C8 3 N5 C9 C31 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C32 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H13 CONECT N14 3 C13 C15 C30 CONECT C15 3 N14 C16 C28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C26 CONECT N18 3 C19 C25 H18 CONECT C19 3 C17 N18 O20 CONECT O20 1 C19 CONECT C22 3 C23 C25 H22 CONECT C23 3 C22 O24 H23 CONECT O24 2 C23 N29 CONECT C25 3 N18 C22 N29 CONECT C26 3 C17 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C15 C27 C29 CONECT C29 4 C28 H281 H282 H283 CONECT N29 2 O24 C25 CONECT C30 3 N14 O31 C32 CONECT C31 3 C8 C32 H31 CONECT O31 1 C30 CONECT C32 3 C11 C30 C31 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C29 CONECT H282 1 C29 CONECT H283 1 C29 CONECT H31 1 C31 CONECT H18 1 N18 END HET AAV 57 HETNAM AAV N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)- HETNAM 2 AAV 4-oxo-quinazolin-3-yl]benzamide FORMUL AAV C24 H24 N6 O3 RESIDUE AAX 58 CONECT O29 1 S27 CONECT S27 4 O29 O28 N30 C6 CONECT O28 1 S27 CONECT N30 3 S27 C31 H30 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C34 C33 H32 CONECT C34 4 C32 C33 H341 H342 CONECT C33 4 C32 C34 H331 H332 CONECT C6 3 S27 C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N9 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11 H12A H13 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O14 N11 CONECT O14 2 C10 C13 CONECT C13 3 O14 C12 C15 CONECT C12 3 C13 N11 H12 CONECT N11 2 C10 C12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 C21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C21 3 C19 C26 C22 CONECT C26 3 C21 N25 H26 CONECT N25 2 C26 C24 CONECT C24 3 N25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET AAX 58 HETNAM AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDIN HETNAM 2 AAX YL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE FORMUL AAX C25 H24 N4 O4 S1 RESIDUE AAY 93 CONECT O52 1 C51 CONECT C51 3 O52 C53 O50 CONECT C53 4 C51 C62 C55 H53 CONECT C62 4 C53 H621 H622 H623 CONECT C55 4 C53 C58 H551 H552 CONECT C58 4 C55 H581 H582 H583 CONECT O50 2 C51 C26 CONECT C26 4 O50 C28 C24 H26 CONECT C28 4 C26 C31 H281 H282 CONECT C31 4 C28 C46 C33 H31 CONECT C46 4 C31 H461 H462 H463 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C24 C36 CONECT C24 4 C26 C35 C22 H24 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 4 C38 C42 C22 H40 CONECT C42 4 C40 H421 H422 H423 CONECT C22 4 C24 C40 C19 H22 CONECT C19 4 C22 C16 H191 H192 CONECT C16 4 C19 C2 H161 H162 CONECT C2 4 C16 N1 C4 H2 CONECT N1 3 C2 C12 C66 CONECT C12 3 N1 O13 C9 CONECT O13 1 C12 CONECT C9 4 C12 C7 H91 H92A CONECT C7 4 C9 O14 C4 H7 CONECT O14 2 C7 H14 CONECT C4 4 C2 C7 H41 H42 CONECT C66 4 N1 C69 H661 H662 CONECT C69 3 C66 C92 C70 CONECT C92 3 C69 C90 H92 CONECT C90 3 C92 C73 H90 CONECT C73 3 C90 C74 C72 CONECT C74 3 C73 C85 C75 CONECT C85 4 C74 O88 H851 H852 CONECT O88 2 C85 H88 CONECT C75 3 C74 O80 C76 CONECT O80 2 C75 C81 CONECT C81 4 O80 H811 H812 H813 CONECT C76 3 C75 C78 H76 CONECT C78 3 C76 C72 H78 CONECT C72 3 C73 C78 C70 CONECT C70 3 C69 C72 H70 CONECT H53 1 C53 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H24 1 C24 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H22 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92A 1 C9 CONECT H7 1 C7 CONECT H14 1 O14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H92 1 C92 CONECT H90 1 C90 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H88 1 O88 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H70 1 C70 END HET AAY 93 HETSYN AAY LFA703 HETNAM AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2- HETNAM 2 AAY NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHY HETNAM 3 AAY L-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOA HETNAM 4 AAY TE FORMUL AAY C37 H49 N1 O6 RESIDUE AAZ 52 CONECT O4 1 S3 CONECT S3 4 O4 O5 C2 C6 CONECT O5 1 S3 CONECT C2 4 S3 C1 H21A H22A CONECT C1 4 C2 H11 H12 H13A CONECT C6 3 S3 C7 C31 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C12 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C12 3 C9 C31 N13 CONECT C31 3 C6 C12 H31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 N15 O18 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C14 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 C26 N30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C25 C29 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H31 1 C31 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET AAZ 52 HETNAM AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL HETNAM 2 AAZ )PHENYL]-1,3-OXAZOL-2-AMINE FORMUL AAZ C23 H21 N3 O4 S1 RESIDUE AB0 48 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C20 CONECT C20 4 O21 O17 H201 H202 CONECT O17 2 C20 C14 CONECT C14 4 O17 C15 C13 H14 CONECT C15 4 C14 C10 H151 H152 CONECT C10 4 C15 O11 C09 H10 CONECT O11 2 C10 C05 CONECT C05 4 O11 C06 C04 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 C01 H07 CONECT C01 3 C07 C02 H01 CONECT C02 4 C01 O03 H021 H022 CONECT O03 2 C02 C04 CONECT C04 4 C05 O03 C08 H04 CONECT C08 4 C04 O16 C09 H08 CONECT O16 2 C08 H16 CONECT C09 4 C10 C08 O12 H09 CONECT O12 2 C09 C13 CONECT C13 4 C14 O12 C18 H13 CONECT C18 4 C13 C19 H181 H182 CONECT C19 3 C18 O23 O24 CONECT O23 2 C19 H23 CONECT O24 1 C19 CONECT H23 1 O23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H09 1 C09 CONECT H08 1 C08 CONECT H16 1 O16 CONECT H04 1 C04 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H01 1 C01 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AB0 48 HETSYN AB0 CIGUATOXIN ABC RING FRAGMENT HETNAM AB0 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(M HETNAM 2 AB0 ETHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID FORMUL AB0 C16 H24 O8 RESIDUE AB1 94 CONECT C1 4 N2 C37 H2 H3 CONECT C2 4 N1 C37 H4 H5 CONECT N1 3 C2 C3 C10 CONECT C3 3 N1 N2 O1 CONECT N2 3 C1 C3 H8 CONECT C4 3 C5 C9 C29 CONECT C5 3 C4 C6 H30 CONECT C6 3 C5 C7 H31 CONECT C7 3 C6 C8 H32 CONECT C8 3 C7 C9 H33 CONECT C9 3 C4 C8 H34 CONECT O1 1 C3 CONECT C10 4 N1 C11 C13 H9 CONECT C11 3 C10 N3 O2 CONECT N3 3 C11 C12 H15 CONECT C12 4 N3 C22 C23 H16 CONECT C13 4 C10 C14 C15 H10 CONECT C14 4 C13 H11 H12 H47 CONECT C15 4 C13 H13 H14 H48 CONECT O2 1 C11 CONECT C16 3 C17 C21 H20 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H19 CONECT C22 4 C12 C20 H17 H18 CONECT C23 4 C12 C24 H24 H25 CONECT C24 4 C23 C25 O4 H26 CONECT C25 4 C24 N4 C29 H27 CONECT N4 3 C25 C26 H35 CONECT C26 3 N4 C27 O5 CONECT C27 4 C26 O3 H36 H37 CONECT O3 2 C27 C28 CONECT C28 3 O3 C30 C34 CONECT O4 2 C24 H1 CONECT C29 4 C4 C25 H28 H29 CONECT O5 1 C26 CONECT C30 3 C28 C31 C36 CONECT C31 3 C30 C32 H41 CONECT C32 3 C31 C33 H42 CONECT C33 3 C32 C34 H43 CONECT C34 3 C28 C33 C35 CONECT C35 4 C34 H44 H45 H46 CONECT C36 4 C30 H38 H39 H40 CONECT C37 4 C1 C2 H6 H7 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H8 1 N2 CONECT H30 1 C5 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H9 1 C10 CONECT H15 1 N3 CONECT H16 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H47 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H48 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H19 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H35 1 N4 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H1 1 O4 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C33 CONECT H44 1 C35 CONECT H45 1 C35 CONECT H46 1 C35 CONECT H38 1 C36 CONECT H39 1 C36 CONECT H40 1 C36 CONECT H6 1 C37 CONECT H7 1 C37 END HET AB1 94 HETSYN AB1 ABT-378, LOPINAVIR HETNAM AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3- HETNAM 2 AB1 HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-P HETNAM 3 AB1 YRIMIDIN-1-YL)-BUTYRAMIDE FORMUL AB1 C37 H48 N4 O5 RESIDUE AB2 88 CONECT C1 4 O1 H11 H12 H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S1 4 C5 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C8 C12 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 4 N1 C13 H121 H122 CONECT C13 4 C12 O4 C14 H13 CONECT O4 2 C13 HO4 CONECT C14 4 C13 C15 N2 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N2 3 C14 C22 N5 CONECT C22 3 N2 C23 H22 CONECT C23 3 C22 C24 N4 CONECT C24 4 C23 O5 H241 H242 CONECT O5 2 C24 C25 CONECT C25 3 O5 O6 N3 CONECT O6 1 C25 CONECT N3 3 C25 C26 HN3 CONECT C26 4 N3 C27 C34 H26 CONECT C27 4 C26 O7 C28 H27 CONECT O7 2 C27 HO7 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C26 C29 C33 CONECT N4 2 C23 N5 CONECT N5 2 N2 N4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT HO4 1 O4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO7 1 O7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET AB2 88 HETNAM AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPH HETNAM 2 AB2 ENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHY HETNAM 3 AB2 L (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE FORMUL AB2 C34 H41 N5 O7 S1 RESIDUE AB3 38 CONECT C20 4 C14 H201 H202 H203 CONECT C14 4 C20 C19 C21 N11 CONECT C19 4 C14 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT N11 3 C14 N15 C7 CONECT N15 2 N11 C13 CONECT C7 3 N11 N3 C4 CONECT N3 2 C7 C6 CONECT C6 3 N3 N5 H6 CONECT N5 2 C6 C2 CONECT C2 3 N5 N1 C4 CONECT N1 3 C2 HN11 HN12 CONECT C4 3 C7 C2 C13 CONECT C13 3 N15 C4 C18 CONECT C18 3 C13 C28 C27 CONECT C28 3 C18 C29 H28 CONECT C27 3 C18 C30 H27 CONECT C30 3 C27 C26 H30 CONECT C26 3 C30 C29 H26 CONECT C29 3 C28 C26 O33 CONECT O33 2 C29 H33 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H33 1 O33 END HET AB3 38 HETNAM AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-Y HETNAM 2 AB3 L)PHENOL FORMUL AB3 C15 H17 N5 O1 RESIDUE AB4 45 CONECT CL22 1 C10 CONECT C10 3CL22 C19 C2 CONECT C19 3 C10 C23 H19 CONECT C23 3 C19 C20 H23 CONECT C20 3 C23 CL24 C7 CONECT CL24 1 C20 CONECT C7 3 C20 C2 H7 CONECT C2 3 C10 C7 S1 CONECT S1 4 C2 O8 O9 N5 CONECT O8 1 S1 CONECT O9 1 S1 CONECT N5 3 S1 C14 H5 CONECT C14 3 N5 C12 C21 CONECT C12 3 C14 C3 H12 CONECT C21 3 C14 C18 H21 CONECT C18 3 C21 C11 H18 CONECT C11 3 C18 O25 C3 CONECT O25 2 C11 H25 CONECT C3 3 C12 C11 C4 CONECT C4 3 C3 C6 C13 CONECT C6 3 C4 C27 C15 CONECT C27 3 C6 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C28 H30 CONECT C28 3 C30 C15 H28 CONECT C15 3 C6 C28 C17 CONECT C17 3 C15 C16 H17 CONECT C16 3 C17 C13 H16 CONECT C13 3 C4 C16 O26 CONECT O26 2 C13 H26 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H7 1 C7 CONECT H5 1 N5 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H26 1 O26 END HET AB4 45 HETNAM AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENY HETNAM 2 AB4 L]BENZENESULFONAMIDE FORMUL AB4 C22 H15 Cl2 N1 O4 S1 RESIDUE AB5 29 CONECT N 4 CA H0A H0B H0C CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C H4 CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD B HE1 HE2 CONECT B 4 CE O2 O1 O3 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT O3 2 B H3 CONECT H0A 1 N CONECT H0B 1 N CONECT H0C 1 N CONECT HA 1 CA CONECT H4 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 O3 END HET AB5 29 HETNAM AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL AB5 C6 H16 B1 N1 O5 RESIDUE AB6 80 CONECT C11 4 C21 O11 O51 H11 CONECT C12 4 C22 N12 C62 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 H221 H222 CONECT C23 3 C24 N12 O36 CONECT C24 4 C23 C25 O28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 C30 O62 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT C31 4 C21 O31 C41 H3 CONECT C32 4 C22 N32 C42 H32 CONECT C33 4 C34 C35 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT O11 2 C11 C42 CONECT N21 3 C21 H211 H212 CONECT O31 2 C31 H4 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 H321 H322 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H1 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C29 C62 CONECT N31 3 C30 C35 H31 CONECT C35 4 C33 N31 H11A H12A CONECT N35 3 C34 H351 H352 CONECT O36 1 C23 CONECT N27 3 C26 H271 H272 CONECT O28 2 C24 H28 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H3 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H4 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H5 1 N12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H62 1 C62 CONECT H31 1 N31 CONECT H11A 1 C35 CONECT H12A 1 C35 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H28 1 O28 END HET AB6 80 HETNAM AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2- HETNAM 2 AB6 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL) HETNAM 3 AB6 AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE FORMUL AB6 C21 H44 N6 O9 RESIDUE AB7 16 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB HGC1 HGC2 HGC3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HGC3 1 CG CONECT HXT 1 OXT END HET AB7 16 HETNAM AB7 ALPHA-AMINOBUTYRIC ACID FORMUL AB7 C4 H9 N1 O2 RESIDUE AB8 91 CONECT C88 4 O87 H881 H882 H883 CONECT O87 2 C88 C79 CONECT C79 3 O87 C80 C77 CONECT C80 3 C79 O85 C81 CONECT O85 2 C80 H85 CONECT C81 3 C80 C83 H81 CONECT C83 3 C81 C76 H83 CONECT C77 3 C79 C76 H77 CONECT C76 3 C83 C77 C73 CONECT C73 4 C76 N1 H731 H732 CONECT N1 3 C73 C2 C10 CONECT C2 4 N1 C62 C4 H2 CONECT C62 4 C2 C65 H621 H622 CONECT C65 3 C62 N67 O66 CONECT N67 3 C65 C69 H67 CONECT C69 4 N67 H691 H692 H693 CONECT O66 1 C65 CONECT C4 4 C2 C7 H41 H42 CONECT C7 4 C4 O9 C12 H7 CONECT O9 2 C7 C10 CONECT C10 3 N1 O9 O11 CONECT O11 1 C10 CONECT C12 4 C7 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C20 C36 H18 CONECT C20 4 C18 C31 C22 H20 CONECT C31 3 C20 C32 C29 CONECT C32 3 C31 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 4 C18 C34 C38 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C29 3 C31 C27 H29 CONECT C27 4 C29 C42 C24 H27 CONECT C42 4 C27 H421 H422 H423 CONECT C24 4 C27 C22 H241 H242 CONECT C22 4 C20 C24 O46 H22 CONECT O46 2 C22 C47 CONECT C47 3 O46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 C58 C51 H49 CONECT C58 4 C49 H581 H582 H583 CONECT C51 4 C49 C54 H511 H512 CONECT C54 4 C51 H541 H542 H543 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 CONECT H85 1 O85 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H77 1 C77 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H2 1 C2 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H67 1 N67 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H49 1 C49 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET AB8 91 HETSYN AB8 LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{ HETSYN 2 AB8 2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBA HETSYN 3 AB8 MOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}-3,7-DIMETHY HETSYN 4 AB8 L-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER HETNAM AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL) HETNAM 2 AB8 -4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL HETNAM 3 AB8 }ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1 HETNAM 4 AB8 -YL (2R)-2-METHYLBUTANOATE FORMUL AB8 C34 H48 N2 O7 RESIDUE AB9 78 CONECT C11 4 C21 O11 O51 H11 CONECT C12 4 C22 N12 C62 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 H221 H222 CONECT C23 3 C24 N12 O36 CONECT C24 4 C23 C25 O28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 C30 O62 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT C31 4 C21 O31 C41 H3 CONECT C32 4 C22 N32 C42 H32 CONECT C33 4 C35 N34 H331 H332 CONECT C35 4 C33 N31 H351 H352 CONECT O11 2 C11 C42 CONECT N21 3 C21 H211 H212 CONECT O31 2 C31 H4 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 H321 H322 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H1 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C29 C62 CONECT N31 3 C30 C35 H31 CONECT N34 3 C33 H341 H342 CONECT O36 1 C23 CONECT N27 3 C26 H271 H272 CONECT O28 2 C24 H28 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H3 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H4 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H5 1 N12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H62 1 C62 CONECT H31 1 N31 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H28 1 O28 END HET AB9 78 HETNAM AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINO HETNAM 2 AB9 ETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D HETNAM 3 AB9 -GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTA HETNAM 4 AB9 NAMIDE FORMUL AB9 C20 H43 N7 O8 RESIDUE ABA 16 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB3 HB2 CONECT CG 4 CB HG1 HG3 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG3 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT END HET ABA 16 HETNAM ABA ALPHA-AMINOBUTYRIC ACID FORMUL ABA C4 H9 N1 O2 RESIDUE ABB 57 CONECT N1 3 C54 C53 C1 CONECT C54 4 N1 C51 H541 H542 CONECT C53 4 N1 C52 CP HC53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C54 C52 O1 HC51 CONECT CP 3 C53 OP N CONECT OP 1 CP CONECT N 3 CP CA H CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT O 1 C CONECT N5 2 C5 C61 CONECT C5 3 N5 S5 C CONECT S5 2 C5 C62 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 HC63 CONECT C64 3 C63 C65 HC64 CONECT C65 3 C64 C66 HC65 CONECT C66 3 C61 C65 HC66 CONECT O1 2 C51 HO1 CONECT C1 3 N1 C2 O2 CONECT C2 4 C1 HC21 HC22 HC23 CONECT O2 1 C1 CONECT C 3 CA O C5 CONECT H541 1 C54 CONECT H542 1 C54 CONECT HC53 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT HC51 1 C51 CONECT H 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HC63 1 C63 CONECT HC64 1 C64 CONECT HC65 1 C65 CONECT HC66 1 C66 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 END HET ABB 57 HETNAM ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1- HETNAM 2 ABB (2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDIN HETNAM 3 ABB ECARBOXAMIDE FORMUL ABB C20 H26 N6 O4 S1 RESIDUE ABC 127 CONECT C1G 4 C2G O5G O4H H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C1G C5G CONECT O2G 2 C2G HO2G CONECT O3G 2 C3G HO3G CONECT O4G 2 C4G HO4G CONECT C1H 4 C2H O5H O4I H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 4 C4H C6H O5H H5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O5H 2 C1H C5H CONECT O2H 2 C2H HHO2 CONECT O3H 2 C3H HHO3 CONECT O4H 2 C1G C4H CONECT O6H 2 C6H HHO6 CONECT C1I 4 C2I C7I N1J H1I CONECT C2I 4 C1I C3I O2I H2I CONECT C3I 4 C2I C4I O3I H3I CONECT C4I 4 C3I C5I O4I H4I CONECT C5I 3 C4I C6I C7I CONECT C6I 4 C5I O6I H6I1 H6I2 CONECT C7I 3 C1I C5I H7I CONECT O2I 2 C2I HO2I CONECT O3I 2 C3I HO3I CONECT O4I 2 C1H C4I CONECT O6I 2 C6I HO6I CONECT C1J 4 C2J O5J O4K H1J CONECT C2J 4 C1J C3J O2J H2J CONECT C3J 4 C2J C4J O3J H3J CONECT C4J 4 C3J C5J N1J H4J CONECT C5J 4 C4J C6J O5J H5J CONECT C6J 4 C5J H6J1 H6J2 H6J3 CONECT O5J 2 C1J C5J CONECT O2J 2 C2J HO2J CONECT O3J 2 C3J HO3J CONECT N1J 3 C1I C4J HN1 CONECT C1K 4 C2K O5K O4L H1K CONECT C2K 4 C1K C3K O2K H2K CONECT C3K 4 C2K C4K O3K H3K CONECT C4K 4 C3K C5K O4K H4K CONECT C5K 4 C4K C6K O5K H5K CONECT C6K 4 C5K O6K H6K1 H6K2 CONECT O5K 2 C1K C5K CONECT O2K 2 C2K HO2K CONECT O3K 2 C3K HO3K CONECT O4K 2 C1J C4K CONECT O6K 2 C6K HO6K CONECT C1L 4 C2L O5L O1L H1L CONECT C2L 4 C1L C3L O2L H2L CONECT C3L 4 C2L C4L O3L H3L CONECT C4L 4 C3L C5L O4L H4L CONECT C5L 4 C4L C6L O5L H5L CONECT C6L 4 C5L H6L1 H6L2 H6L3 CONECT O5L 2 C1L C5L CONECT O2L 2 C2L HO2L CONECT O3L 2 C3L HO3L CONECT O4L 2 C1K C4L CONECT O1L 2 C1L HO1L CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HO2G 1 O2G CONECT HO3G 1 O3G CONECT HO4G 1 O4G CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HHO2 1 O2H CONECT HHO3 1 O3H CONECT HHO6 1 O6H CONECT H1I 1 C1I CONECT H2I 1 C2I CONECT H3I 1 C3I CONECT H4I 1 C4I CONECT H6I1 1 C6I CONECT H6I2 1 C6I CONECT H7I 1 C7I CONECT HO2I 1 O2I CONECT HO3I 1 O3I CONECT HO6I 1 O6I CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT H3J 1 C3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H6J3 1 C6J CONECT HO2J 1 O2J CONECT HO3J 1 O3J CONECT HN1 1 N1J CONECT H1K 1 C1K CONECT H2K 1 C2K CONECT H3K 1 C3K CONECT H4K 1 C4K CONECT H5K 1 C5K CONECT H6K1 1 C6K CONECT H6K2 1 C6K CONECT HO2K 1 O2K CONECT HO3K 1 O3K CONECT HO6K 1 O6K CONECT H1L 1 C1L CONECT H2L 1 C2L CONECT H3L 1 C3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT H6L1 1 C6L CONECT H6L2 1 C6L CONECT H6L3 1 C6L CONECT HO2L 1 O2L CONECT HO3L 1 O3L CONECT HO1L 1 O1L END HET ABC 127 HETNAM ABC MODIFIED ACARBOSE HEXASACCHARIDE FORMUL ABC C37 H63 N1 O26 RESIDUE ABD 129 CONECT C1L 4 O1L C2L O5L H1L CONECT O1L 2 C1L HO1L CONECT C2L 4 C1L O2L C3L H2L CONECT O2L 2 C2L HO2L CONECT C3L 4 C2L O3L C4L H3L CONECT O3L 2 C3L HO3L CONECT C4L 4 C3L C5L O4L H4L CONECT C5L 4 C4L O5L C6L H5L CONECT O5L 2 C1L C5L CONECT C6L 4 C5L O6L H6L1 H6L2 CONECT O6L 2 C6L HO6L CONECT O4L 2 C4L C1K CONECT C1K 4 O4L C2K O5K H1K CONECT C2K 4 C1K O2K C3K H2K CONECT O2K 2 C2K HO2K CONECT C3K 4 C2K O3K C4K H3K CONECT O3K 2 C3K HO3K CONECT C4K 4 C3K C5K O4K H4K CONECT C5K 4 C4K O5K C6K H5K CONECT O5K 2 C1K C5K CONECT C6K 4 C5K O6K H6K1 H6K2 CONECT O6K 2 C6K HO6K CONECT O4K 2 C4K C1J CONECT C1J 4 O4K C2J O5J H1J CONECT C2J 4 C1J O2J C3J H2J CONECT O2J 2 C2J HO2J CONECT C3J 4 C2J O3J C4J H3J CONECT O3J 2 C3J HO3J CONECT C4J 4 C3J C5J N1J H4J CONECT C5J 4 C4J O5J C6J H5J CONECT O5J 2 C1J C5J CONECT C6J 4 C5J H6J1 H6J2 H6J3 CONECT N1J 3 C4J C1I HN1J CONECT C1I 4 N1J C2I O5I H1I CONECT C2I 4 C1I O2I C3I H2I CONECT O2I 2 C2I HO2I CONECT C3I 4 C2I O3I C4I H3I CONECT O3I 2 C3I HO3I CONECT C4I 4 C3I C5I O4I H4I CONECT C5I 4 C4I O5I C6I H5I CONECT O5I 2 C1I C5I CONECT C6I 4 C5I O6I H6I1 H6I2 CONECT O6I 2 C6I HO6I CONECT O4I 2 C4I C1H CONECT C1H 4 O4I C2H O5H H1H CONECT C2H 4 C1H O2H C3H H2H CONECT O2H 2 C2H HO2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 4 C4H O5H C6H H5H CONECT O5H 2 C1H C5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O6H 2 C6H HO6H CONECT O4H 2 C4H C1G CONECT C1G 4 O4H C2G O5G H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HO2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HO3G CONECT C4G 4 C3G O4G C5G H4G CONECT O4G 2 C4G HOG4 CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C1G C5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O6G 2 C6G HO6G CONECT H1L 1 C1L CONECT HO1L 1 O1L CONECT H2L 1 C2L CONECT HO2L 1 O2L CONECT H3L 1 C3L CONECT HO3L 1 O3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT H6L1 1 C6L CONECT H6L2 1 C6L CONECT HO6L 1 O6L CONECT H1K 1 C1K CONECT H2K 1 C2K CONECT HO2K 1 O2K CONECT H3K 1 C3K CONECT HO3K 1 O3K CONECT H4K 1 C4K CONECT H5K 1 C5K CONECT H6K1 1 C6K CONECT H6K2 1 C6K CONECT HO6K 1 O6K CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT HO2J 1 O2J CONECT H3J 1 C3J CONECT HO3J 1 O3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H6J3 1 C6J CONECT HN1J 1 N1J CONECT H1I 1 C1I CONECT H2I 1 C2I CONECT HO2I 1 O2I CONECT H3I 1 C3I CONECT HO3I 1 O3I CONECT H4I 1 C4I CONECT H5I 1 C5I CONECT H6I1 1 C6I CONECT H6I2 1 C6I CONECT HO6I 1 O6I CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT HO2H 1 O2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HO6H 1 O6H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H4G 1 C4G CONECT HOG4 1 O4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT HO6G 1 O6G END HET ABD 129 HETNAM ABD ACARBOSE DERIVED HEXASACCHARIDE FORMUL ABD C36 H63 N1 O29 RESIDUE ABE 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET ABE 22 HETNAM ABE ABEQUOSE FORMUL ABE C6 H12 O4 RESIDUE ABF 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO' CONECT O3X 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO' 1 O2X xxCONECT HOA 1 O3X CONECT H1 1 O1 END HET ABF 25 HETNAM ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE FORMUL ABF C5 H11 O8 P1 RESIDUE ABG 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C3B 4 PG PB H3B2 H3B1 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H62 H61 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 xxCONECT H2G 1 O2G xxCONECT H3G 1 O3G CONECT H3B2 1 C3B CONECT H3B1 1 C3B xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' END HET ABG 49 HETNAM ABG ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE FORMUL ABG C11 H18 N5 O12 P3 RESIDUE ABH 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD B HCE1 HCE2 CONECT B 4 CE O2 O1 O3 CONECT O2 2 B HO2 CONECT O1 2 B HO1 CONECT O3 2 B HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HOT1 1 OT CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET ABH 28 HETNAM ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL ABH C6 H15 B1 N1 O5 1- RESIDUE ABI 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT C8 3 N3 N4 HC8 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 END HET ABI 21 HETNAM ABI 5-AMIDINO-BENZIMIDAZOLE FORMUL ABI C8 H9 N4 1+ RESIDUE ABJ 35 CONECT C19 4 C14 H191 H192 H193 CONECT C14 4 C19 C20 N11 H14 CONECT C20 4 C14 H201 H202 H203 CONECT N11 3 C14 N15 C7 CONECT N15 2 N11 C13 CONECT C7 3 N11 N3 C4 CONECT N3 2 C7 C6 CONECT C6 3 N3 N5 H6 CONECT N5 2 C6 C2 CONECT C2 3 N5 N1 C4 CONECT N1 3 C2 H11N H12N CONECT C4 3 C7 C2 C13 CONECT C13 3 N15 C4 C18 CONECT C18 3 C13 C28 C27 CONECT C28 3 C18 C29 H28 CONECT C27 3 C18 C30 H27 CONECT C30 3 C27 C26 H30 CONECT C26 3 C30 C29 H26 CONECT C29 3 C28 C26 O33 CONECT O33 2 C29 H33 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H33 1 O33 END HET ABJ 35 HETNAM ABJ 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDI HETNAM 2 ABJ N-3-YL]PHENOL FORMUL ABJ C14 H15 N5 O1 RESIDUE ABK 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB FG1 FG2 HG CONECT FG1 1 CG CONECT FG2 1 CG CONECT O12 1 C1 CONECT C2 3 O21 O22 C1 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT C1 3 CA O12 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HO2 1 O21 END HET ABK 18 HETNAM ABK 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID FORMUL ABK C5 H7 F2 N1 O3 RESIDUE ABL 44 CONECT C1 3 O1 C2 N5 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C1A CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C6A 4 C5A O6A H6AA H6AB CONECT O6A 2 C6A HO6A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5A 1 C5A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HO6A 1 O6A END HET ABL 44 HETSYN ABL 5-amino-5-deoxy-cellobiono-1,5-lactam HETNAM ABL (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopipe HETNAM 2 ABL ridin-3-yl beta-D-glucopyranoside FORMUL ABL C12 H21 N1 O10 RESIDUE ABM 39 CONECT P 4 CM O2P O3P O5' CONECT CM 4 P HM1 HM2 HM3 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ABM 39 HETSYN ABM ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE HETNAM ABM METHYL PHOSPHONIC ACID ADENOSINE ESTER FORMUL ABM C11 H16 N5 O6 P1 RESIDUE ABN 17 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ABN 17 HETNAM ABN BENZYLAMINE FORMUL ABN C7 H9 N1 RESIDUE ABO 43 CONECT C18 4 O17 H181 H182 H183 CONECT O17 2 C18 C12 CONECT C12 3 O17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 O16 C14 CONECT O16 2 C13 H16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C2 CONECT C4 3 C9 C5 N3 CONECT N3 3 C4 N1 H3 CONECT N1 2 N3 C2 CONECT C2 3 C5 N1 C19 CONECT C19 3 C2 N21 N20 CONECT N21 3 C19 C22 H21 CONECT C22 3 N21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 N20 CONECT N20 2 C19 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H21 1 N21 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET ABO 43 HETNAM ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYP HETNAM 2 ABO HENOL FORMUL ABO C21 H16 N4 O2 RESIDUE ABP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ABP 42 HETNAM ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE FORMUL ABP C10 H14 Br1 N5 O10 P2 RESIDUE ABQ 58 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C13 N25 H5 CONECT C6 3 C15 N25 H6 CONECT C7 3 C10 N29 H7 CONECT C8 3 N26 N27 H8 CONECT C9 3 C10 C14 C16 CONECT C10 3 C7 C9 C17 CONECT C11 3 C1 C2 C20 CONECT C12 3 C3 C4 F34 CONECT C13 3 C5 C17 N28 CONECT C14 3 C9 N26 N29 CONECT C15 3 C6 N28 N31 CONECT C16 3 C9 N27 N30 CONECT C17 3 C10 C13 O32 CONECT C18 4 C20 O33 H18 H18A CONECT C19 4 C21 O33 H19 H19A CONECT C20 4 C11 C18 C21 H20 CONECT C21 4 C19 C20 N31 H21 CONECT C22 4 C24 H22 H22A H22B CONECT C23 4 C24 H23 H23A H23B CONECT C24 4 C22 C23 N29 H24 CONECT N25 2 C5 C6 CONECT N26 2 C8 C14 CONECT N27 2 C8 C16 CONECT N28 2 C13 C15 CONECT N29 3 C7 C14 C24 CONECT N30 3 C16 HN30 HN3A CONECT N31 3 C15 C21 HN31 CONECT O32 1 C17 CONECT O33 2 C18 C19 CONECT F34 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HN31 1 N31 END HET ABQ 58 HETNAM ABQ [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y HETNAM 2 ABQ l](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]a HETNAM 3 ABQ mino}pyrazin-2-yl)methanone FORMUL ABQ C24 H24 F1 N7 O2 RESIDUE ABR 53 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB H6 CONECT CA 4 OA CB CS6 HA CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 CS2 HS1 CONECT CS5 3 CS6 CS4 HS5 CONECT CS2 3 CS1 CS3 HS2 CONECT CS4 3 CS5 CS3 HS4 CONECT CS3 3 CS2 CS4 HS3 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS1 1 CS1 CONECT HS5 1 CS5 CONECT HS2 1 CS2 CONECT HS4 1 CS4 CONECT HS3 1 CS3 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET ABR 53 HETNAM ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO HETNAM 2 ABR NOPHOSPHATE FORMUL ABR C18 H22 N5 O7 P1 RESIDUE ABS 53 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB H6 CONECT CA 4 OA CB CS6 HA CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 CS2 HS1 CONECT CS5 3 CS6 CS4 HS5 CONECT CS2 3 CS1 CS3 HS2 CONECT CS4 3 CS5 CS3 HS4 CONECT CS3 3 CS2 CS4 HS3 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS1 1 CS1 CONECT HS5 1 CS5 CONECT HS2 1 CS2 CONECT HS4 1 CS4 CONECT HS3 1 CS3 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET ABS 53 HETNAM ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO HETNAM 2 ABS NOPHOSPHATE FORMUL ABS C18 H22 N5 O7 P1 RESIDUE ABT 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5' CONECT B1A 2 PA HBA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H51 H52 H53 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B CONECT HBA 1 B1A xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' END HET ABT 48 HETNAM ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHAT HETNAM 2 ABT E FORMUL ABT C10 H17 B1 N5 O12 P3 RESIDUE ABU 16 CONECT N 3 CA H HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET ABU 16 HETSYN ABU GAMMA(AMINO)-BUTYRIC ACID HETNAM ABU GAMMA-AMINO-BUTANOIC ACID FORMUL ABU C4 H9 N1 O2 RESIDUE ABV 16 CONECT C1 3 C2 C6 H1 CONECT N1 2 C5 C7 CONECT S1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C1 S1 C5 CONECT C7 3 N1 S1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 END HET ABV 16 HETSYN ABV 2-Aminobenzothiazole HETNAM ABV 1,3-benzothiazol-2-amine FORMUL ABV C7 H6 N2 S1 RESIDUE ABW 44 CONECT C1 4 C13 C4 C14 H1 CONECT C13 4 C1 O6 C8 H13 CONECT O6 2 C13 C3 CONECT C3 4 O6 C4 C5 H3 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C6 C8 HN2 CONECT C6 3 N2 C7 O4 CONECT C7 4 C6 H71 H72 H73 CONECT O4 1 C6 CONECT C8 4 C13 N2 C2 H8 CONECT C2 4 C8 C9 H21 H22 CONECT C9 4 C2 C10 C15 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C15 4 C9 H151 H152 H153 CONECT C14 3 C1 O3 O5 CONECT O3 1 C14 CONECT O5 2 C14 C16 CONECT C16 4 O5 H161 H162 H163 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ABW 44 HETNAM ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEO HETNAM 2 ABW XY-4-(METHOXYCARBONYL)PENTONIC ACID FORMUL ABW C14 H23 N1 O6 RESIDUE ABX 45 CONECT C1 4 C2 C4 C13 H1 CONECT C2 4 C1 N1 C8 H2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C6 C8 HN2 CONECT C6 3 N2 C7 O3 CONECT C7 4 C6 H71 H72 H73 CONECT O3 1 C6 CONECT C8 4 C2 N2 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C1 O4 O5 CONECT O4 1 C13 CONECT O5 2 C13 C14 CONECT C14 4 O5 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET ABX 45 HETNAM ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PR HETNAM 2 ABX OLINE FORMUL ABX C14 H24 N2 O5 RESIDUE ABY 51 CONECT C7' 4 O4' H7'1 H7'2 H7'3 CONECT O4' 2 C7' C4' CONECT C4' 3 O4' C5' C3' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C6' C2' C' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C4' C2' H3' CONECT C' 4 C1' SG2 H'1 H'2 CONECT SG2 2 C' CB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT CA2 4 CB2 N2 C2 HA2 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N1 HA11 HA12 CONECT N1 3 CA1 HN11 HN12 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET ABY 51 HETNAM ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYC HETNAM 2 ABY INE FORMUL ABY C17 H25 N3 O5 S1 RESIDUE ABZ 41 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 H71 H72 CONECT C2 3 C1 C3 C25 CONECT N10 3 C3 C26 H10 CONECT C3 3 C2 N10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL CONECT C25 3 C2 C26 H25 CONECT C8 3 C7 N1 N3 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N2 CONECT N5 3 C9 C11 HN5 CONECT N2 2 C9 C10 CONECT C10 3 N2 N4 N3 CONECT N4 3 C10 HN41 HN42 CONECT N3 2 C8 C10 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT C26 3 N10 C25 H26 CONECT CL 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 N10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H25 1 C25 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H26 1 C26 END HET ABZ 41 HETNAM ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIA HETNAM 2 ABZ ZIN-2-YLAMINO]-BENZONITRILE FORMUL ABZ C19 H14 Cl1 N7 RESIDUE AC0 17 CONECT O1 1 C7 CONECT C7 3 O1 C8 C1 CONECT C8 4 C7 H81 H82 H83 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET AC0 17 HETSYN AC0 ACETOPHENONE HETNAM AC0 1-PHENYLETHANONE FORMUL AC0 C8 H8 O1 RESIDUE AC1 45 CONECT C1 4 C2 O5 O1 H1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C4 4 C3B O4 C5B HC4 CONECT C3A 4 C2 O3A C4A HCA3 CONECT O3A 2 C3A HOA3 CONECT C4A 4 C3A N4A C5A HCA4 CONECT N4A 3 C4A C1B HN4 CONECT C5A 4 C4A O5 C6A HCA5 CONECT O5 2 C1 C5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C1B 4 N4A C2B C7B HCB1 CONECT C2B 4 C1B O2B C3B HCB2 CONECT O2B 2 C2B HO2B CONECT C3B 4 C4 C2B O3B HCB3 CONECT O3B 2 C3B HOB3 CONECT O4 2 C4 HO4 CONECT C5B 3 C4 C7B C6B CONECT C7B 3 C1B C5B HC7 CONECT C6B 4 C5B O6B HC61 HC62 CONECT O6B 2 C6B HO6B CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HCA3 1 C3A CONECT HOA3 1 O3A CONECT HCA4 1 C4A CONECT HN4 1 N4A CONECT HCA5 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT HCB1 1 C1B CONECT HCB2 1 C2B CONECT HO2B 1 O2B CONECT HCB3 1 C3B CONECT HOB3 1 O3B CONECT HO4 1 O4 CONECT HC7 1 C7B CONECT HC61 1 C6B CONECT HC62 1 C6B CONECT HO6B 1 O6B CONECT HO1 1 O1 END HET AC1 45 HETSYN AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-DID HETSYN 2 AC1 EOXY-4-AMINOGLUCOPYRANOSIDE HETNAM AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2 HETNAM 2 AC1 -ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL FORMUL AC1 C13 H23 N1 O8 RESIDUE AC2 27 CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O1' H2'1 H2'2 CONECT O1' 2 C2' C1' CONECT C1' 4 O1' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO'3 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AC2 27 HETNAM AC2 9-HYROXYETHOXYMETHYLGUANINE FORMUL AC2 C8 H11 N5 O3 RESIDUE AC4 37 CONECT O5 1 C6 CONECT C6 3 O5 N2 C3A CONECT N2 3 C6 H11 H12 CONECT C3A 3 C6 C7A N1 CONECT C7A 3 C3A N3 N CONECT N3 3 C7A H9 H10 CONECT N1 2 C3A C5 CONECT C5 3 N1 N H13 CONECT N 3 C7A C5 C1 CONECT C1 4 N C2 O H2 CONECT C2 4 C1 C3 O1 H3 CONECT C3 4 C2 O2 C H4 CONECT O2 2 C3 H5 CONECT O1 2 C2 H1 CONECT O 2 C1 C CONECT C 4 C3 O C4 H6 CONECT C4 4 C O3 H7 H8 CONECT O3 2 C4 P CONECT P 4 O3 OP1 O4 OP2 CONECT OP1 1 P CONECT O4 2 P H14 CONECT OP2 2 P H15 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H13 1 C5 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H1 1 O1 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 xxCONECT H14 1 O4 xxCONECT H15 1 OP2 END HET AC4 37 HETSYN AC4 AICAR HETNAM AC4 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE FORMUL AC4 C9 H15 N4 O8 P1 RESIDUE AC5 20 CONECT N 3 CA H HN2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT OXT 2 C HXT CONECT CG1 4 CB1 CG2 HG11 HG12 CONECT CG2 4 CB2 CG1 HG21 HG22 CONECT H 1 N CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 END HET AC5 20 HETSYN AC5 CYCLO-LEUCINE HETNAM AC5 1-AMINOCYCLOPENTANECARBOXYLIC ACID FORMUL AC5 C6 H11 N1 O2 RESIDUE AC6 18 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 1 C7 CONECT C7 3 C4 O2 C8 CONECT C8 4 C7 H81 H82 H83 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET AC6 18 HETNAM AC6 P-HYDROXYACETOPHENONE FORMUL AC6 C8 H8 O2 RESIDUE AC7 63 CONECT C1 3 C2 C6 H1 CONECT O1 2 C3 C22 CONECT C2 3 C1 C3 C7 CONECT O2 2 C10 C23 CONECT C3 3 O1 C2 C4 CONECT O3 2 C20 C21 CONECT C4 3 C3 C5 C77 CONECT C5 3 C4 C6 H5 CONECT O5 2 C7 C24 CONECT C6 3 C1 C5 C8 CONECT C7 3 C2 O5 O35 CONECT O7 2 C16 C25 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C17 H9 CONECT C10 3 O2 C11 C15 CONECT C11 3 C10 C12 C82 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 O7 C15 O36 CONECT C17 4 C9 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 O3 C19 O37 CONECT C21 4 O3 H21 H21A H21B CONECT C22 4 O1 H22 H22A H22B CONECT C23 4 O2 H23 H23A H23B CONECT C24 4 O5 H24 H24A H24B CONECT C25 4 O7 H25 H25A H25B CONECT O35 1 C7 CONECT O36 1 C16 CONECT O37 1 C20 CONECT N69 1 C77 CONECT N74 1 C82 CONECT C77 2 C4 N69 CONECT C82 2 C11 N74 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET AC7 63 HETNAM AC7 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5- HETNAM 2 AC7 cyano-6-methoxybenzoate) FORMUL AC7 C27 H26 N2 O8 RESIDUE AC8 89 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C2P HS1P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B P4C CONECT O2C 1 P4C CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O3C 2 P4C HO3C CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O4C 2 P4C HO4C CONECT P4C 4 O2B O2C O3C O4C CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 2 P3B HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H1B 1 C1B CONECT HS1P 1 S1P CONECT H2A 1 C2A xxCONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B xxCONECT HO3C 1 O3C CONECT H3P 1 C3P CONECT H3PA 1 C3P xxCONECT HO4A 1 O4A CONECT H4B 1 C4B xxCONECT HO4C 1 O4C CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A xxCONECT HO8A 1 O8A CONECT HN8P 1 N8P xxCONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET AC8 89 HETNAM AC8 [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosph HETNAM 2 AC8 onooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-d HETNAM 3 AC8 imethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propy HETNAM 4 AC8 l}amino)butyl dihydrogen diphosphate FORMUL AC8 C21 H37 N7 O19 P4 S1 RESIDUE AC9 43 CONECT O1 2 CR C1 CONECT O2 2 CR C3 CONECT O3 2 CR C6 CONECT O4 2 CR C8 CONECT O5 2 CR C11 CONECT O6 2 CR C13 CONECT C1 3 O1 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 O2 C2 C5 CONECT C4 4 C1 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 3 O3 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 O4 C7 C10 CONECT C9 4 C6 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 O5 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 O6 C12 C15 CONECT C14 4 C11 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AC9 43 HETNAM AC9 TRISACETYLACETONATOCHROMIUM(III) FORMUL AC9 C15 H21 Cr1 O6 RESIDUE ACA 22 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET ACA 22 HETSYN ACA AMINOCAPROIC ACID HETNAM ACA 6-AMINOHEXANOIC ACID FORMUL ACA C6 H13 N1 O2 RESIDUE ACB 19 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG C4 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT C4 4 CB H41 H42 H43 CONECT OD2 2 CG HD2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HD2 1 OD2 END HET ACB 19 HETSYN ACB (3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID HETNAM ACB 3-METHYL-BETA-D-ASPARTIC ACID FORMUL ACB C5 H9 N1 O4 RESIDUE ACC 48 CONECT C1 3 N2 C3 O6 CONECT N2 3 C1 C4 H2 CONECT C3 4 C1 N7 C35 H3 CONECT C4 4 N2 C5 C23 H4 CONECT C5 4 C4 S41 H52 H51 CONECT O6 1 C1 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 C9 O27 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C13 H102 H101 CONECT C13 4 C10 C16 H132 H131 CONECT C16 4 C13 N19 C20 H16 CONECT N19 4 C16 H193 H192 H191 CONECT C20 3 C16 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT C23 3 C4 O25 O26 CONECT O25 2 C23 H25 CONECT O26 1 C23 CONECT O27 1 C8 CONECT C35 4 C3 S37 H352 H351 CONECT S37 2 C35 H37 CONECT S41 2 C5 C42 CONECT C42 4 S41 H423 H422 H421 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H7 1 N7 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H193 1 N19 CONECT H192 1 N19 CONECT H191 1 N19 CONECT H21 1 O21 CONECT H25 1 O25 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H37 1 S37 CONECT H423 1 C42 CONECT H422 1 C42 CONECT H421 1 C42 END HET ACC 48 HETNAM ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-MET HETNAM 2 ACC HYLCYSTEINE FORMUL ACC C13 H24 N3 O6 S2 1+ RESIDUE ACD 54 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET ACD 54 HETNAM ACD ARACHIDONIC ACID FORMUL ACD C20 H32 O2 RESIDUE ACE 7 CONECT C 3 O CH3 H CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT H 1 C CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACE 7 HETNAM ACE ACETYL GROUP FORMUL ACE C2 H4 O1 RESIDUE ACF 50 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 O11 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C17 C20 CONECT C10 3 O11 C12 C16 CONECT O11 2 C9 C10 CONECT C12 3 C10 C13 CL23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C10 C15 H16 CONECT C17 4 N8 C18 C21 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 N8 C19 H201 H202 CONECT C21 4 C17 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C24 3 C15 O25 O26 CONECT CL23 1 C12 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT HO26 1 O26 END HET ACF 50 HETNAM ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR HETNAM 2 ACF BONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID FORMUL ACF C18 H24 Cl1 N3 O4 RESIDUE ACG 107 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1E CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT C1E 4 O4A C2E O5E H1E CONECT C2E 4 C1E C3E O2E H2E CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 C3E C5E O4E H4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E H6E1 H6E2 H6E3 CONECT O2E 2 C2E HOE2 CONECT O3E 2 C3E HOE3 CONECT O4E 2 C4E HOE4 CONECT O5E 2 C1E C5E CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H6E3 1 C6E CONECT HOE2 1 O2E CONECT HOE3 1 O3E CONECT HOE4 1 O4E END HET ACG 107 HETNAM ACG MODIFIED ACARBOSE PENTASACCHARIDE FORMUL ACG C31 H53 N1 O22 RESIDUE ACH 26 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 C6 CONECT O7 1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ACH 26 HETNAM ACH ACETYLCHOLINE FORMUL ACH C7 H16 N1 O2 1+ RESIDUE ACI 25 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 HN11 HN12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ACI 25 HETNAM ACI 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL FORMUL ACI C7 H13 N1 O4 RESIDUE ACJ 31 CONECT O3 1 C11 CONECT C11 3 O3 O2 C10 CONECT O2 2 C11 H2 CONECT C9 3 C8 C10 H9 CONECT C14 3 N1 C13 C10 CONECT C8 3 C9 C12 O1 CONECT N1 3 C14 O5 O4 CONECT C13 3 C14 C12 H13 CONECT O5 1 N1 CONECT C12 3 C8 C13 H12 CONECT O1 2 C8 C7 CONECT C7 3 O1 C6 C4 CONECT O4 1 N1 CONECT C6 3 C7 C5 H6 CONECT C10 3 C11 C9 C14 CONECT C4 3 C7 CL1 C3 CONECT C5 3 C6 C2 H5 CONECT C2 3 C5 C3 C1 CONECT CL1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H2 1 O2 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET ACJ 31 HETNAM ACJ 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC HETNAM 2 ACJ ACID FORMUL ACJ C14 H7 Cl1 F3 N1 O5 RESIDUE ACK 34 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P C2' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' C2' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 2 C3' H3' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 O2P C5' C1' H2' xxCONECT HO1 1 O1P CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3' 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H2' 1 C2' END HET ACK 34 HETNAM ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-(HYDROXYMET HETNAM 2 ACK HYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OX HETNAM 3 ACK IDE FORMUL ACK C10 H12 N5 O6 P1 RESIDUE ACL 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C CL HM1 HM2 CONECT CL 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ACL 28 HETNAM ACL DEOXY-CHLOROMETHYL-ARGININE FORMUL ACL C7 H15 Cl1 N4 O1 RESIDUE ACM 9 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 H21 H22 H23 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ACM 9 HETNAM ACM ACETAMIDE FORMUL ACM C2 H5 N1 O1 RESIDUE ACN 10 CONECT C 3 O C1 C2 CONECT O 1 C CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ACN 10 HETNAM ACN ACETONE FORMUL ACN C3 H6 O1 RESIDUE ACO 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C CONECT C 3 S1P O CH3 CONECT O 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET ACO 89 HETNAM ACO ACETYL COENZYME *A FORMUL ACO C23 H38 N7 O17 P3 S1 RESIDUE ACP 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ACP 49 HETSYN ACP ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE HETNAM ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER FORMUL ACP C11 H18 N5 O12 P3 RESIDUE ACQ 54 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD HOD3 xxCONECT HOG2 1 O2G xxCONECT HOB2 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 xxCONECT HOD2 1 O2D xxCONECT HOD3 1 O3D END HET ACQ 54 HETSYN ACQ ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE HETNAM ACQ DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER FORMUL ACQ C11 H19 N5 O15 P4 RESIDUE ACR 87 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A HOA4 CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D END HET ACR 87 HETSYN ACR 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX- HETSYN 2 ACR 5,6-ENYL)AMINO)FRUCTOSE HETNAM ACR ALPHA-ACARBOSE FORMUL ACR C25 H43 N1 O18 RESIDUE ACS 46 CONECT N1 3 C2 H12 H11 CONECT C2 4 N1 C3 C6 H2 CONECT C3 3 C2 O4 O5 CONECT O4 2 C3 H4O CONECT O5 1 C3 CONECT C6 4 C2 C7 H62 H61 CONECT C7 4 C6 C10 H72 H71 CONECT C10 4 C7 C13 H102 H101 CONECT C13 3 C10 N16 O17 CONECT N16 3 C13 C18 H16 CONECT O17 1 C13 CONECT C18 4 N16 C19 C42 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C42 CONECT C22 4 N21 C23 C24 H22 CONECT C23 3 C22 O35 O36 CONECT C24 4 C22 S25 H242 H241 CONECT S25 3 C24 O28 C29 CONECT O28 1 S25 CONECT C29 4 S25 H293 H292 H291 CONECT O35 2 C23 H35 CONECT O36 1 C23 CONECT C42 4 C18 N21 S44 H42 CONECT S44 2 C42 H44 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H2 1 C2 CONECT H4O 1 O4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H35 1 O35 CONECT H42 1 C42 CONECT H44 1 S44 END HET ACS 46 HETNAM ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-A HETNAM 2 ACS MINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE FORMUL ACS C13 H21 N3 O7 S2 RESIDUE ACT 7 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 1 C CONECT CH3 4 C H1 H2 H3 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACT 7 HETNAM ACT ACETATE ION FORMUL ACT C2 H3 O2 1- RESIDUE ACU 7 CONECT CA 4 C HA HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT HA 1 CA CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET ACU 7 HETNAM ACU ACETALDEHYDE FORMUL ACU C2 H4 O1 RESIDUE ACV 49 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C7 H41 H42 CONECT C7 4 C4 C10 H71 H72 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 HNB CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 HNE1 HNE2 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS7 CONECT O18 1 C13 CONECT O19 2 C1 HOJ CONECT O20 1 C1 CONECT N29 3 C13 C30 HNT CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 HO CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNB 1 N11 CONECT H12 1 C12 CONECT HNE1 1 N14 CONECT HNE2 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS7 1 S17 CONECT HOJ 1 O19 CONECT HNT 1 N29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO 1 O43 END HET ACV 49 HETNAM ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE FORMUL ACV C14 H25 N3 O6 S1 RESIDUE ACW 50 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 C40 CONECT C33 4 C32 C40 H331 H332 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C40 4 C32 C33 H401 H402 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H20 1 O20 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H43 1 O43 CONECT H401 1 C40 CONECT H402 1 C40 END HET ACW 50 HETNAM ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYL HETNAM 2 ACW GLYCINE FORMUL ACW C15 H25 N3 O6 S1 RESIDUE ACX 126 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O1F H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C4B CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C4C CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C O1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 O1B C3C C5C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O1C 2 C1C C4D CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 O1C C3D C5D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D C4E CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT C1E 4 C2E O1E O5E H1E CONECT C2E 4 C1E C3E O2E H2E CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 O1D C3E C5E H4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O1E 2 C1E C4F CONECT O2E 2 C2E HO2E CONECT O3E 2 C3E HO3E CONECT O5E 2 C1E C5E CONECT O6E 2 C6E HO6E CONECT C1F 4 C2F O1F O5F H1F CONECT C2F 4 C1F C3F O2F H2F CONECT C3F 4 C2F C4F O3F H3F CONECT C4F 4 O1E C3F C5F H4F CONECT C5F 4 C4F C6F O5F H5F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O1F 2 C4A C1F CONECT O2F 2 C2F HO2F CONECT O3F 2 C3F HO3F CONECT O5F 2 C1F C5F CONECT O6F 2 C6F HO6F CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO2E 1 O2E CONECT HO3E 1 O3E CONECT HO6E 1 O6E CONECT H1F 1 C1F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO2F 1 O2F CONECT HO3F 1 O3F CONECT HO6F 1 O6F END HET ACX 126 HETNAM ACX ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE) FORMUL ACX C36 H60 O30 RESIDUE ACY 8 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 H3 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACY 8 HETNAM ACY ACETIC ACID FORMUL ACY C2 H4 O2 RESIDUE ACZ 30 CONECT NH 3 CZ HNH1 HNH2 CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 HE22 CONECT CD2 3 CE2 CG HD22 CONECT CG 4 CD2 CD1 CX HCG CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CZ CD1 HE11 CONECT CX 4 CG CB HCX1 HCX2 CONECT CB 4 CX CA HCB1 HCB2 CONECT CA 4 CB N C HCA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O2 O CONECT O2 2 C HO2 CONECT O 1 C CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HCZ 1 CZ CONECT HE22 1 CE2 CONECT HD22 1 CD2 CONECT HCG 1 CG CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET ACZ 30 HETSYN ACZ 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID HETNAM ACZ CIS-AMICLENOMYCIN FORMUL ACZ C10 H16 N2 O2 RESIDUE AD0 43 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6 O60 CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT C1' 4 C2' O1' O5' H1' CONECT O60 1 C6 CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAP CONECT O1' 2 C1' HD CONECT O2' 2 C2' HE CONECT O3' 2 C3' HF CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT OAP 1 C6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6 1 O6 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HD 1 O1' CONECT H3' 1 C3' CONECT HE 1 O2' CONECT HF 1 O3' CONECT H5' 1 C5' CONECT H6' 1 O6' END HET AD0 43 HETNAM AD0 DIGALACTURONIC ACID FORMUL AD0 C12 H18 O13 RESIDUE AD1 22 CONECT CAG 4 NAM CAL HAG1 HAG2 CONECT NAM 3 CAG CAA CAI CONECT CAA 4 NAM HAA1 HAA2 HAA3 CONECT CAI 3 NAM CAF CAH CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAC CAJ CONECT OAC 1 CAK CONECT CAJ 3 CAK OAB CAE CONECT OAB 1 CAJ CONECT CAE 3 CAJ CAH HAE CONECT CAH 3 CAI CAE CAL CONECT CAL 4 CAG CAH OAD HAL CONECT OAD 2 CAL HOAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAL 1 CAL CONECT HOAD 1 OAD END HET AD1 22 HETNAM AD1 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione FORMUL AD1 C9 H9 N1 O3 RESIDUE AD2 41 CONECT P1 4 OP1 OP2 O5' OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HOP2 CONECT O5' 2 P1 C5' CONECT P2 4 O5P O4P O6P O3' CONECT O5P 2 P2 HOP5 CONECT O4P 1 P2 CONECT O6P 2 P2 HOP6 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 P2 C3' CONECT OP3 2 P1 HOP3 xxCONECT HOP2 1 OP2 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' xxCONECT HOP3 1 OP3 END HET AD2 41 HETNAM AD2 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE FORMUL AD2 C10 H15 N5 O9 P2 RESIDUE AD3 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N9 C5 C3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 END HET AD3 33 HETNAM AD3 3-DEAZA-ADENOSINE FORMUL AD3 C11 H14 N4 O4 RESIDUE AD4 137 CONECT C34 4 C11 H341 H342 H343 CONECT C11 4 C34 C7 C12 O11 CONECT C7 4 C11 C8 C6 O6 CONECT C8 4 C7 C9 O7 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C1 C31 O9 CONECT C1 4 C10 C2 C5 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 C13 CONECT C13 3 O1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 H261 H262 H263 CONECT C5 3 C1 C4 C6 CONECT C6 4 C7 C5 O5 H6 CONECT O5 2 C6 C12 CONECT C12 3 C11 O5 O12 CONECT O12 1 C12 CONECT C31 4 C10 H311 H312 H313 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 H331 H332 H333 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C45 H301 H302 CONECT O6 2 C7 HA CONECT O11 2 C11 H11 CONECT C57 4 C56 H571 H572 H573 CONECT C56 4 C57 C55 C54 O2T CONECT C55 4 C56 H551 H552 H553 CONECT C54 4 C56 H541 H542 H543 CONECT O2T 2 C56 C53 CONECT C53 3 O2T O1T N1T CONECT O1T 1 C53 CONECT N1T 3 C53 C52 H1T CONECT C52 4 N1T C51 H521 H522 CONECT C51 4 C52 C50 H511 H512 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C30 C46 H451 H452 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HA 1 O6 CONECT H11 1 O11 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H1T 1 N1T CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 END HET AD4 137 HETSYN AD4 ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) HETNAM AD4 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDRO HETNAM 2 AD4 XY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7- HETNAM 3 AD4 (OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZU HETNAM 4 AD4 LENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DO HETNAM 5 AD4 DECANOATE FORMUL AD4 C47 H75 N1 O14 RESIDUE AD5 56 CONECT CAK 4 CAG CBB HAK1 HAK2 CONECT CAG 4 CAK CAF HAG1 HAG2 CONECT CAF 4 CAG CAH HAF1 HAF2 CONECT CAH 4 CAF CAL HAH1 HAH2 CONECT CAL 4 CAH CBB HAL1 HAL2 CONECT CBB 4 CAK CAL N6 HBB CONECT N6 3 CBB C6 H6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAV H2 CONECT CAV 3 N2 CAB CAA CONECT CAB 3 CAV CAD HAB CONECT CAD 3 CAB CAW HAD CONECT CAA 3 CAV CAC HAA CONECT CAC 3 CAA CAW HAC CONECT CAW 3 CAD CAC NBC CONECT NBC 3 CAW CAM CAN CONECT CAM 4 NBC CAI HAM1 HAM2 CONECT CAI 4 CAM OAU HAI1 HAI2 CONECT OAU 2 CAI CAJ CONECT CAJ 4 OAU CAN HAJ1 HAJ2 CONECT CAN 4 NBC CAJ HAN1 HAN2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HBB 1 CBB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT H6 1 N6 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 N2 CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ END HET AD5 56 HETNAM AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine HETNAM 2 AD5 -2,6-diamine FORMUL AD5 C21 H27 N7 O1 RESIDUE AD6 27 CONECT NAI 2 CAH CAQ CONECT CAH 3 NAI CAN HAH CONECT CAN 3 CAH SAL BR CONECT SAL 2 CAN CAQ CONECT CAQ 3 NAI SAL NAK CONECT NAK 3 CAQ CAO HAK CONECT CAO 3 NAK CAE CAD CONECT CAE 3 CAO CAG HAE CONECT CAG 3 CAE CAP HAG CONECT CAD 3 CAO CAF HAD CONECT CAF 3 CAD CAP HAF CONECT CAP 3 CAG CAF CAM CONECT CAM 3 CAP OAB NAJ CONECT OAB 1 CAM CONECT NAJ 3 CAM CAA HAJ CONECT CAA 4 NAJ HAA1 HAA2 HAA3 CONECT BR 1 CAN CONECT HAH 1 CAH CONECT HAK 1 NAK CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAJ 1 NAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET AD6 27 HETNAM AD6 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide FORMUL AD6 C11 H10 Br1 N3 O1 S1 RESIDUE AD7 68 CONECT CBA 4 CAZ HBA C19 HBAA CONECT CAZ 4 CBA CAY HAZ HAZA CONECT CAY 4 CAZ CAX HAY HAYA CONECT CAX 4 CAY CAW HAX HAXA CONECT CAW 4 CAX CAV HAW HAWA CONECT CAV 4 CAW OAK HAV HAVA CONECT OAK 2 CAV CAJ CONECT CAJ 4 OAK OAS CAL HAJ CONECT OAS 2 CAJ CAR CONECT CAR 4 OAS CAT CAP HAR CONECT CAT 4 CAR OAU HAT HATA CONECT OAU 2 CAT HOAU CONECT CAP 4 CAR OAQ CAN HAP CONECT OAQ 2 CAP HOAQ CONECT CAN 4 CAP NAO CAL HAN CONECT NAO 3 CAN HNAO HNAA CONECT CAL 4 CAJ CAN OAM HAL CONECT OAM 2 CAL CAA CONECT CAA 4 OAM CAB OAI HAA CONECT CAB 4 CAA CAC HAB HABA CONECT OAI 2 CAA CAE CONECT CAE 4 OAI CAF CAD HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT CAD 4 CAE OAH CAC HAD CONECT OAH 2 CAD HOAH CONECT CAC 4 CAB CAD OAG HAC CONECT OAG 2 CAC HOAG CONECT HBA 1 CBA CONECT C19 4 CBA H35 H36 C20 CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HOAU 1 OAU CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HAN 1 CAN CONECT HNAO 1 NAO CONECT HNAA 1 NAO CONECT HAL 1 CAL CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAD 1 CAD CONECT HOAH 1 OAH CONECT HAC 1 CAC CONECT HOAG 1 OAG CONECT H35 1 C19 CONECT H36 1 C19 CONECT C20 4 C19 H37 H38 H39 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C20 END HET AD7 68 HETSYN AD7 2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-d HETSYN 2 AD7 eoxy-acceptor HETNAM AD7 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hex HETNAM 2 AD7 opyranosyl)-beta-D-galactopyranoside FORMUL AD7 C20 H39 N1 O8 RESIDUE AD8 38 CONECT N 3 CAQ CAN CA CONECT CAQ 3 N NAP HAQ CONECT NAP 2 CAQ CAO CONECT CAO 3 NAP CAN HAO CONECT CAN 3 N CAO HAN CONECT CA 4 N C HA HAA CONECT C 3 CA O CAE CONECT O 1 C CONECT CAE 4 C CAF CAI CAD CONECT CAF 4 CAE CAA HAF HAFA CONECT CAI 4 CAE CAJ HAI HAIA CONECT CAD 4 CAE CAC HAD HADA CONECT CAC 4 CAD CAB CAH HAC CONECT CAB 4 CAC CAA HAB HABA CONECT CAH 4 CAC CAJ HAH HAHA CONECT CAJ 4 CAI CAH CAG HAJ CONECT CAG 4 CAJ CAA HAG HAGA CONECT CAA 4 CAF CAB CAG HAAA CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HA 1 CA CONECT HAA 1 CA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAAA 1 CAA END HET AD8 38 HETSYN AD8 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7 HETSYN 2 AD8 ~]dec-1-yl]ethanone HETNAM AD8 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone FORMUL AD8 C15 H20 N2 O1 RESIDUE AD9 47 CONECT VG 4 O1G O2G O3G O3B CONECT O1G 1 VG CONECT O2G 2 VG H2G1 CONECT O3G 2 VG H3G1 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 VG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT H2G1 1 O2G CONECT H3G1 1 O3G xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 END HET AD9 47 HETNAM AD9 ADP METAVANADATE FORMUL AD9 C10 H16 N5 O13 P2 V1 RESIDUE ADA 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6B O6A CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6B 2 C6 H6B CONECT O6A 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 O1 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6B 1 O6B END HET ADA 23 HETSYN ADA ALPHA D-GALACTURONIC ACID HETNAM ADA ALPHA-D-GALACTOPYRANURONIC ACID FORMUL ADA C6 H10 O7 RESIDUE ADB 35 CONECT C1 3 O7 C2 C6 CONECT O7 2 C1 C8 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C8 3 O7 N1 N3 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N2 CONECT N5 3 C9 C11 HN5 CONECT N2 2 C9 C10 CONECT C10 3 N2 N4 N3 CONECT N4 3 C10 HN41 HN42 CONECT N3 2 C8 C10 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET ADB 35 HETNAM ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YL HETNAM 2 ADB AMINO]-BENZONITRILE FORMUL ADB C16 H10 Cl2 N6 O1 RESIDUE ADC 28 CONECT C5' 3 C4' C1' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2 CONECT C1' 4 C5' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADC 28 HETNAM ADC (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE FORMUL ADC C10 H11 N5 O2 RESIDUE ADD 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CM2 C3 H2 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 CM6 C7 H6 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 CM8 C9 H8 CONECT CM8 4 C8 HM81 HM82 HM83 CONECT C9 4 C8 O9 C' H9 CONECT O9 2 C9 CM9 CONECT CM9 4 O9 HM91 HM92 HM93 CONECT C' 4 C9 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H9 1 C9 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET ADD 57 HETNAM ADD 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID FORMUL ADD C20 H33 N1 O3 RESIDUE ADE 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADE 15 HETNAM ADE ADENINE FORMUL ADE C5 H5 N5 RESIDUE ADF 62 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 O11 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C12 C15 CONECT C10 3 O11 C16 C20 CONECT O11 2 C9 C10 CONECT C12 4 N8 C13 C21 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N8 C14 H151 H152 CONECT C16 3 C10 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT C21 4 C12 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C23 3 C18 O28 O29 CONECT C24 4 C16 C25 C26 C27 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 4 C24 H271 H272 H273 CONECT O28 2 C23 HO28 CONECT O29 1 C23 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO28 1 O28 END HET ADF 62 HETNAM ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR HETNAM 2 ADF BONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID FORMUL ADF C22 H33 N3 O4 RESIDUE ADG 26 CONECT C5 4 O C4 C6 H5 CONECT O 2 C5 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 4 C3 H31 H32 H33 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6 1 O6 END HET ADG 26 HETNAM ADG O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL ADG C6 H14 N1 O5 1+ RESIDUE ADH 24 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 C5 H71 CONECT N1 3 C1 HN12 HN22 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT HN12 1 N1 CONECT HN22 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET ADH 24 HETNAM ADH 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE FORMUL ADH C7 H13 N1 O3 RESIDUE ADI 40 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADI 40 HETNAM ADI 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE FORMUL ADI C10 H15 N5 O8 P2 RESIDUE ADJ 110 CONECT PB 4 O1B O2B O3A O5R CONECT O1B 1 PB CONECT O2B 2 PB HOB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N1N 3 C6N C2N C1R CONECT C6N 4 N1N C5N H6N HC6N CONECT C5N 4 C6N C4N H5N HC5N CONECT C4N 3 C5N C3N H4N CONECT C3N 3 C4N C2N C7N CONECT C2N 4 N1N C3N H2N HC2N CONECT C7N 4 C3N O7N O2P H7N CONECT O7N 2 C7N HON7 CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C1R 4 N1N O4R C2R H1R CONECT C2R 4 C1R O2R C3R H2R CONECT O2R 2 C2R HOR2 CONECT C3R 4 C4R C2R O3R H3R CONECT O3R 2 C3R HOR3 CONECT P1 4 O1P O2P O3P O5S CONECT O1P 1 P1 CONECT O2P 2 C7N P1 CONECT O3P 2 P1 HOP CONECT O5S 2 P1 C5S CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C5S O4S C3S H4S CONECT O4S 2 C4S C1S CONECT C1S 4 O4S N9X C2S H1S CONECT N9X 3 C1S C4X C8X CONECT C4X 3 N9X N3X C5X CONECT N3X 2 C4X C2X CONECT C2X 3 N3X N1X H2X CONECT N1X 2 C2X C6X CONECT C6X 3 N1X N6X C5X CONECT N6X 3 C6X HX61 HX62 CONECT C5X 3 C4X C6X N7X CONECT N7X 2 C5X C8X CONECT C8X 3 N9X N7X H8X CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HOS2 CONECT C3S 4 C4S C2S O3S H3S CONECT O3S 2 C3S HOS3 xxCONECT HOB 1 O2B xxCONECT HOA 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H6N 1 C6N CONECT HC6N 1 C6N CONECT H5N 1 C5N CONECT HC5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT HC2N 1 C2N CONECT H7N 1 C7N CONECT HON7 1 O7N CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT HOR2 1 O2R CONECT H3R 1 C3R CONECT HOR3 1 O3R xxCONECT HOP 1 O3P CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S CONECT H2X 1 C2X CONECT HX61 1 N6X CONECT HX62 1 N6X CONECT H8X 1 C8X CONECT H2S 1 C2S CONECT HOS2 1 O2S CONECT H3S 1 C3S CONECT HOS3 1 O3S END HET ADJ 110 HETSYN ADJ NADP-A HETNAM ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIAT HETNAM 2 ADJ E FORMUL ADJ C31 H44 N11 O21 P3 RESIDUE ADK 18 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 C3A CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C3A 4 N3 H3A1 H3A2 H3A3 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A END HET ADK 18 HETSYN ADK 3-METHYLADENINE HETNAM ADK 3-METHYL-3H-PURIN-6-YLAMINE FORMUL ADK C6 H7 N5 RESIDUE ADL 33 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C4 C8 O2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 4 C3 C9 H101 H102 CONECT C11 3 C8 C12 O3 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C9 C13 HC14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O5 O4 CONECT O1 2 C5 HO1 CONECT O2 1 C7 CONECT O3 2 C11 HO3 CONECT O5 1 C16 CONECT O4 2 C16 HO4 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ADL 33 HETSYN ADL ACETYL DITHRANOL HETNAM ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETI HETNAM 2 ADL C ACID FORMUL ADL C16 H12 O5 RESIDUE ADM 26 CONECT C1 4 C2 C8 C9 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 H81 H82 CONECT C9 4 C1 C5 H91 H92 CONECT C10 4 C3 C7 H101 H102 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET ADM 26 HETNAM ADM ADAMANTANE FORMUL ADM C10 H16 RESIDUE ADN 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADN 32 HETNAM ADN ADENOSINE FORMUL ADN C10 H13 N5 O4 RESIDUE ADO 25 CONECT C1 4 C2 C8 C9 H1 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 H81 H82 CONECT C9 4 C1 C5 H91 H92 CONECT C10 4 C3 C7 H101 H102 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET ADO 25 HETNAM ADO ADAMANTANONE FORMUL ADO C10 H14 O1 RESIDUE ADP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADP 42 HETNAM ADP ADENOSINE-5'-DIPHOSPHATE FORMUL ADP C10 H15 N5 O10 P2 RESIDUE ADQ 63 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT PA 4 O1A O2A O3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N9 H1D CONECT N9 3 C1D C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H1D 1 C1D CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET ADQ 63 HETSYN ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE HETSYN 2 ADQ ESTER HETNAM ADQ ADENOSINE-5'-DIPHOSPHATE-GLUCOSE FORMUL ADQ C16 H25 N5 O15 P2 RESIDUE ADR 24 CONECT C 4 O C4 C5 HC CONECT O 2 C C1 CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C N6 H51 H52 CONECT N6 3 C5 H61 H62 CONECT HC 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 N6 CONECT H62 1 N6 END HET ADR 24 HETNAM ADR 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL FORMUL ADR C6 H14 N2 O2 RESIDUE ADS 37 CONECT P 4 O1P S2P S3P O5' CONECT O1P 1 P CONECT S2P 2 P HSP2 CONECT S3P 2 P HSP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSP2 1 S2P CONECT HSP3 1 S3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADS 37 HETNAM ADS ADENOSINE-5'-(DITHIO)PHOSPHATE FORMUL ADS C10 H14 N5 O5 P1 S2 RESIDUE ADT 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' HN3' CONECT C8' 3 N3' O8' C9' CONECT O8' 1 C8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET ADT 37 HETSYN ADT ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) HETNAM ADT 3'-DEOXY-3'-ACETAMIDO-THYMIDINE FORMUL ADT C12 H17 N3 O5 RESIDUE ADU 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' HN3' CONECT C8' 3 N3' O8' C9' CONECT O8' 1 C8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET ADU 35 HETSYN ADU ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL) HETNAM ADU 3'-DEOXY-3'-ACETAMIDO-URIDINE FORMUL ADU C11 H15 N3 O6 RESIDUE ADV 61 CONECT PA 4 O5' CX O2A O1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H'3 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 PA PB HX1 HX2 CONECT PB 4 CX O1B OR5 O2B CONECT O1B 1 PB CONECT OR5 2 PB CR5 CONECT CR5 4 OR5 CR4 H5R1 H5R2 CONECT CR4 4 CR5 OR4 CR3 HR4 CONECT OR4 2 CR4 CR1 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 OR2 CR1 HR2 CONECT OR2 2 CR2 HOR2 CONECT CR1 4 OR4 CR2 OR1 HR1 CONECT OR1 2 CR1 HOR1 CONECT O2A 2 PA HOA2 CONECT O2B 2 PB HOB2 CONECT O1A 1 PA CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H'4 1 C4' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'1 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HX1 1 CX CONECT HX2 1 CX CONECT H5R1 1 CR5 CONECT H5R2 1 CR5 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HOR2 1 OR2 CONECT HR1 1 CR1 CONECT HOR1 1 OR1 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B END HET ADV 61 HETSYN ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYD HETSYN 2 ADV RO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHO HETSYN 3 ADV NIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLME HETSYN 4 ADV THYL) ESTER HETNAM ADV ALPHA-BETA METHYLENE ADP-RIBOSE FORMUL ADV C16 H25 N5 O13 P2 RESIDUE ADW 42 CONECT WB 4 O1B O2B O3B O3A CONECT O1B 1 WB CONECT O2B 2 WB HOB2 CONECT O3B 2 WB HOB3 CONECT WA 4 O1A O2A O3A O5' CONECT O1A 1 WA CONECT O2A 2 WA HOA2 CONECT O3A 2 WB WA CONECT O5' 2 WA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADW 42 HETNAM ADW ADENOSINE-5'-DITUNGSTATE FORMUL ADW C10 H15 N5 O10 W2 RESIDUE ADX 41 CONECT SB 4 O1B O2B O3B O3A CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 SB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADX 41 HETNAM ADX ADENOSINE-5'-PHOSPHOSULFATE FORMUL ADX C10 H14 N5 O10 P1 S1 RESIDUE ADY 30 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' O3' C2' CONECT O3' 1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADY 30 HETNAM ADY 3'-OXO-ADENOSINE FORMUL ADY C10 H11 N5 O4 RESIDUE ADZ 18 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 N9 H1'1 H1'2 H1'3 CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET ADZ 18 HETNAM ADZ 9-METHYL-9H-PURIN-6-AMINE FORMUL ADZ C6 H7 N5 RESIDUE AE1 38 CONECT O1 2 C3 HO1 CONECT C3 3 O1 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N P H1 CONECT N 3 C1 HN1 HN2 CONECT P 4 C1 O1P O2P C8 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT C8 4 P C6 H81 H82 CONECT C6 4 C8 C7 C5 H6 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HO3 CONECT C5 4 C6 C16 H51 H52 CONECT C16 4 C5 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H183 H181 H182 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N xxCONECT H1P 1 O1P CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H183 1 C18 CONECT H181 1 C18 CONECT H182 1 C18 END HET AE1 38 HETNAM AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANY HETNAM 2 AE1 L]METHYL}-4-METHYLPENTANOIC ACID FORMUL AE1 C10 H20 N1 O6 P1 RESIDUE AE2 51 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AE2 51 HETNAM AE2 AETIOCHOLANOLONE FORMUL AE2 C19 H30 O2 RESIDUE AE3 23 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 H2C1 H2C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 O3 H4C1 H4C2 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H5C1 H5C2 CONECT C6 4 C5 O4 H6C1 H6C2 CONECT O4 2 C6 H4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 O4 END HET AE3 23 HETNAM AE3 2-(2-ETHOXYETHOXY)ETHANOL FORMUL AE3 C6 H14 O3 RESIDUE AE4 44 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5C1 H5C2 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8C1 H8C2 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT C11 4 O10 C12 H111 H112 CONECT O10 2 C9 C11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 H19 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 END HET AE4 44 HETNAM AE4 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL FORMUL AE4 C12 H26 O6 RESIDUE AE8 60 CONECT C13 3 C14 C12 H13 CONECT C20 3 C19 N21 H20 CONECT C28 3 C26 N29 H28 CONECT C25 3 C24 C26 C2 CONECT C24 3 C25 C30 N23 CONECT C14 3 C13 C19 O15 CONECT C19 3 C20 C14 O18 CONECT C26 3 C28 C25 F27 CONECT C30 3 C24 C31 N29 CONECT C12 3 C13 C11 N21 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N23 O34 CONECT C6 4 C5 C7 H61C H62C CONECT C8 4 C9 C7 H81C H82C CONECT C22 4 C2 N23 H221 H222 CONECT C5 4 C6 N4 H51C H52C CONECT C9 4 C8 N4 H91C H92C CONECT C16 4 C17 O15 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT C7 4 C6 C8 N10 H7 CONECT C2 4 C25 C22 C3 O1 CONECT C11 4 C12 N10 H111 H112 CONECT C3 4 C2 N4 H31C H32C CONECT N29 2 C28 C30 CONECT N21 2 C20 C12 CONECT N23 3 C24 C33 C22 CONECT N4 3 C5 C9 C3 CONECT N10 3 C7 C11 H10 CONECT O34 1 C33 CONECT O15 2 C14 C16 CONECT O18 2 C19 C17 CONECT O1 2 C2 H1 CONECT F27 1 C26 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H32 1 C32 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H10 1 N10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 END HET AE8 60 HETNAM AE8 (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-y HETNAM 2 AE8 l)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydrox HETNAM 3 AE8 y-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one FORMUL AE8 C24 H26 F1 N5 O4 RESIDUE AE9 11 CONECT NAS 2 CAM NAT CONECT CAM 4 NAS CAO HAM1 HAM2 CONECT CAO 4 CAM O1 HAO1 HAO2 CONECT O1 2 CAO H1 CONECT NAC 1 NAT CONECT NAT 2 NAS NAC CONECT H1 1 O1 CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM END HET AE9 11 HETNAM AE9 2-AZIDOETHANOL FORMUL AE9 C2 H5 N3 O1 RESIDUE AEA 21 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C3 C2 H11 CONECT C3 4 C1 S1 H31 H32 CONECT C2 3 C1 N2 O3 CONECT N2 3 C2 HN21 HN22 CONECT S1 2 C3 C4 CONECT C4 4 S1 C5 H41 H42 CONECT O1 1 C5 CONECT C5 3 C4 O1 O2 CONECT O3 1 C2 CONECT O2 2 C5 HO21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO21 1 O2 END HET AEA 21 HETNAM AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID FORMUL AEA C5 H10 N2 O3 S1 RESIDUE AED 37 CONECT C4 3 C8 O9 C1 CONECT C5 4 C10 C2 H5 H5A CONECT C6 4 C2 C11 H6 H6A CONECT C7 3 C13 C12 C3 CONECT C8 3 C4 C12 H8 CONECT C10 4 C5 C14 H10 H10A CONECT C13 4 C7 C15 H13 H13A CONECT C15 4 C13 N16 H15 H15A CONECT O9 2 C4 HO9 CONECT C12 3 C7 C8 H12 CONECT N16 3 C15 HN16 HN1A CONECT C3 3 C7 C1 H3 CONECT C1 3 C4 C3 C2 CONECT C2 4 C5 C6 C1 H2 CONECT C14 4 C10 C11 H14 H14A CONECT C11 4 C6 C14 H11 H11A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO9 1 O9 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 END HET AED 37 HETNAM AED 4-(2-aminoethyl)-2-cyclohexylphenol FORMUL AED C14 H21 N1 O1 RESIDUE AEE 65 CONECT CAQ 4 CAO NBG HAQ1 HAQ2 CONECT CAO 4 CAQ NBF HAO1 HAO2 CONECT NBF 3 CAO CAN CAP CONECT CAN 4 NBF CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CAP 4 NBF CAR HAP1 HAP2 CONECT CAR 4 CAP NBG HAR1 HAR2 CONECT NBG 3 CAQ CAR CAS CONECT CAS 4 NBG CAX HAS1 HAS2 CONECT CAX 3 CAS CAI CAJ CONECT CAI 3 CAX CAK HAI CONECT CAK 3 CAI CAY HAK CONECT CAJ 3 CAX CAL HAJ CONECT CAL 3 CAJ CAY HAL CONECT CAY 3 CAK CAL CBA CONECT CBA 3 CAY NAW CAM CONECT NAW 3 CBA C4 HAW CONECT CAM 3 CBA C5 HAM CONECT C5 3 CAM C4 C6 CONECT C4 3 NAW C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAV CONECT NAV 3 C6 CBE HAV CONECT CBE 4 NAV CAB CAZ HBE CONECT CAB 4 CBE HAB1 HAB2 HAB3 CONECT CAZ 3 CBE CAG CAH CONECT CAG 3 CAZ CAD HAG CONECT CAD 3 CAG CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAH HAE CONECT CAH 3 CAZ CAE HAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAW 1 NAW CONECT HAM 1 CAM CONECT H2 1 C2 CONECT HAV 1 NAV CONECT HBE 1 CBE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH END HET AEE 65 HETNAM AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-P HETNAM 2 AEE HENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE FORMUL AEE C27 H32 N6 RESIDUE AEF 21 CONECT C4 4 C7 C1 H4 H4A CONECT C5 3 C8 C2 H5 CONECT C6 3 C8 C3 H6 CONECT C7 4 C4 N9 H7 H7A CONECT C8 3 C5 C6 O10 CONECT O10 2 C8 HO10 CONECT C3 3 C6 C1 H3 CONECT C2 3 C5 C1 H2 CONECT C1 3 C4 C3 C2 CONECT N9 3 C7 HN9 HN9A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET AEF 21 HETNAM AEF 4-(2-aminoethyl)phenol FORMUL AEF C8 H11 N1 O1 RESIDUE AEG 24 CONECT C4 4 C7 C1 H4 H4A CONECT C5 3 C8 C2 H5 CONECT C6 3 C8 C3 H6 CONECT C7 4 C4 N10 C9 H7 CONECT C8 3 C5 C6 O11 CONECT O11 2 C8 HO11 CONECT C3 3 C6 C1 H3 CONECT C2 3 C5 C1 H2 CONECT C1 3 C4 C3 C2 CONECT N10 3 C7 HN10 HN1A CONECT C9 4 C7 H9 H9A H9B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO11 1 O11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET AEG 24 HETNAM AEG 4-[(2R)-2-aminopropyl]phenol FORMUL AEG C9 H13 N1 O1 RESIDUE AEH 27 CONECT C4 4 C8 C1 H4 H4A CONECT C5 3 C10 C9 C2 CONECT C6 3 C3 C9 H6 CONECT C8 4 C4 H8 H8A H8B CONECT C10 4 C5 C11 H10 H10A CONECT N12 3 C11 HN12 HN1A CONECT O7 2 C3 HO7 CONECT C3 3 C6 O7 C1 CONECT C9 3 C5 C6 H9 CONECT C11 4 C10 N12 H11 H11A CONECT C2 3 C5 C1 H2 CONECT C1 3 C4 C3 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 END HET AEH 27 HETNAM AEH 4-(2-aminoethyl)-2-ethylphenol FORMUL AEH C10 H15 N1 O1 RESIDUE AEI 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB CD CONECT CD 4 OG1 OE1 CE2 HD CONECT OE1 2 CD HE1 CONECT CE2 4 CD CZ HE22 HE23 CONECT CZ 4 CE2 NH1 CH2 HZ CONECT NH1 3 CZ HH11 HH12 CONECT CH2 3 CZ OT1 OT2 CONECT OT1 1 CH2 CONECT OT2 2 CH2 HOT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD 1 CD CONECT HE1 1 OE1 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HZ 1 CZ CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HOT 1 OT2 END HET AEI 32 HETNAM AEI THREONINE-ASPARTIC ESTER FORMUL AEI C8 H16 N2 O6 RESIDUE AEJ 66 CONECT O42 2 C39 H42 CONECT C39 3 O42 C37 C40 CONECT C37 3 C39 C35 H37 CONECT C35 3 C37 C34 H35 CONECT C34 3 C35 C33 C24 CONECT C33 3 C34 C40 C30 CONECT C40 3 C39 C33 H40 CONECT C24 4 C34 N26 C19 H24 CONECT N26 3 C24 C44 C27 CONECT C44 3 N26 C45 C53 CONECT C45 3 C44 C47 H45 CONECT C47 3 C45 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C53 H51 CONECT C53 3 C44 C51 H53 CONECT C27 4 N26 C30 H271 H272 CONECT C30 4 C33 C27 H301 H302 CONECT C19 3 C24 C20 C17 CONECT C20 3 C19 C22 H20 CONECT C22 3 C20 C14 H22 CONECT C14 3 C22 C15 N7 CONECT C15 3 C14 C17 H15 CONECT C17 3 C19 C15 H17 CONECT N7 3 C14 C8 C4 CONECT C8 4 N7 C11 H81 H82 CONECT C11 4 C8 N1 H111 H112 CONECT N1 3 C11 C2 C64 CONECT C2 4 N1 C4 C55 H2 CONECT C4 4 N7 C2 H41 H42A CONECT C55 4 C2 C58 H551 H552 CONECT C58 4 C55 C61 H581 H582 CONECT C61 4 C58 C64 H611 H612 CONECT C64 4 N1 C61 H641 H642 CONECT H42 1 O42 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H24 1 C24 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 END HET AEJ 66 HETSYN AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PH HETSYN 2 AEJ ENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL HETNAM AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL HETNAM 2 AEJ ]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL FORMUL AEJ C29 H33 N3 O1 RESIDUE AEK 49 CONECT N1 3 C1 C2 H23 CONECT N3 3 C6 C7 HN3 CONECT C4 3 C5 C13 C3 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 H6 H6A CONECT C7 4 N3 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C10 4 C9 C11 H10 H10A CONECT C13 3 C4 N4 C16 CONECT C15 3 N5 O1 C16 CONECT C17 3 C16 C18 H17 CONECT C1 4 N1 H1 H1A H24 CONECT C2 3 N1 N2 N6 CONECT N2 3 C2 C3 HN2 CONECT C3 3 C4 N2 C18 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT N4 2 C13 C14 CONECT C14 3 N4 N5 H14 CONECT N5 3 C15 C14 HN5 CONECT O1 1 C15 CONECT C16 3 C13 C15 C17 CONECT C18 3 C17 C3 N6 CONECT N6 2 C2 C18 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT HN2 1 N2 CONECT H23 1 N1 CONECT H24 1 C1 END HET AEK 49 HETNAM AEK 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3 HETNAM 2 AEK ,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL AEK C18 H24 N6 O1 RESIDUE AEM 10 CONECT C1 3 N1 C2 HA CONECT N1 2 C1 H1 CONECT C2 4 C1 N2 H2C1 H2C2 CONECT N2 3 C2 H2N1 H2N2 CONECT HA 1 C1 CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET AEM 10 HETNAM AEM 2-AMINOETHANIMIDIC ACID FORMUL AEM C2 H6 N2 RESIDUE AEN 37 CONECT C1 3 C2 C9 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 N6' CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT C2' 3 C1' O2' N3' CONECT O2' 1 C2' CONECT N3' 3 C2' C4' HN'3 CONECT C4' 4 N3' C5' H4'1 H4'2 CONECT C5' 4 C4' N6' H5'1 H5'2 CONECT N6' 3 C5 C5' HN'6 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HN'3 1 N3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN'6 1 N6' CONECT HOS3 1 O3S END HET AEN 37 HETNAM AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE FORMUL AEN C14 H16 N2 O4 S1 RESIDUE AEP 29 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 P H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT P 4 C1 C4 O1P O2P CONECT C4 4 P C6 H41 H42 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C4 C5 C7 H6 CONECT C7 3 C6 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P END HET AEP 29 HETNAM AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-MET HETNAM 2 AEP HYL-PROPIONIC ACID FORMUL AEP C7 H14 N1 O6 P1 RESIDUE AER 57 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET AER 57 HETSYN AER (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2 HETSYN 2 AER ,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenan HETSYN 3 AER thren-3-ol HETNAM AER Abiraterone FORMUL AER C24 H31 N1 O1 RESIDUE AES 23 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S C6 CONECT S 4 C1 F O1S O2S CONECT F 1 S CONECT O1S 1 S CONECT O2S 1 S CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET AES 23 HETSYN AES AEBSF HETNAM AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE FORMUL AES C8 H10 F1 N1 O2 S1 RESIDUE AET 57 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CM6 C10 CONECT CM6 4 N6 HM61 HM62 HM63 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 3 N6 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 C14 H12 CONECT C13 3 C12 ODA ODB CONECT ODA 1 C13 CONECT ODB 2 C13 H13 CONECT C14 4 C12 O14 C15 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 H151 H152 H153 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1 ODB CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AET 57 HETSYN AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOP HETSYN 2 AET HOSPHATE HETNAM AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THR HETNAM 2 AET EONINE-5'-MONOPHOSPHATE FORMUL AET C16 H23 N6 O11 P1 RESIDUE AEW 48 CONECT CAV 4 CAU HAV1 HAV2 HAV3 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAM HAQ1 HAQ2 CONECT CAM 3 CAQ CAH CAN CONECT CAH 3 CAM CAC HAH CONECT CAC 3 CAH OAA NAD CONECT OAA 1 CAC CONECT CAN 3 CAM CAI HAN CONECT CAI 3 CAN NAD HAI CONECT NAD 3 CAC CAI CAE CONECT CAE 4 NAD CAF HAE1 HAE2 CONECT CAF 3 CAE CAG CAJ CONECT CAG 3 CAF CAB CAK CONECT CAB 4 CAG HAB1 HAB2 HAB3 CONECT CAJ 3 CAF CAO HAJ CONECT CAO 3 CAJ CAP HAO CONECT CAP 3 CAO CAK HAP CONECT CAK 3 CAG CAP NAL CONECT NAL 3 CAK HAL1 HAL2 CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAJ 1 CAJ CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAL1 1 NAL CONECT HAL2 1 NAL END HET AEW 48 HETNAM AEW 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one FORMUL AEW C19 H26 N2 O1 RESIDUE AF 25 CONECT N 3 C2 HN1 HN2 CONECT C2 3 N C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B C9A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 4 C8A C9A H91 H92 CONECT C9A 3 C4A C9 C1 CONECT C1 3 C2 C9A H1 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 END HET AF 25 HETNAM AF 2-AMINOFLUORENE FORMUL AF C13 H11 N1 RESIDUE AF1 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C1 H23 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT N4 3 C4 C1H HN4 CONECT C1H 4 N4 C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H H7HA CONECT O2H 2 C2H HO2H CONECT O3H 2 C3H HO3H CONECT O4H 2 C4H HO4H CONECT O7H 2 C7H HO7H CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H 1 C7H CONECT H7HA 1 C7H CONECT HO2H 1 O2H CONECT HO3H 1 O3H CONECT HO4H 1 O4H CONECT HO7H 1 O7H CONECT H23 1 O1 END HET AF1 45 HETNAM AF1 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydro HETNAM 2 AF1 xymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose FORMUL AF1 C13 H23 N1 O8 RESIDUE AF2 36 CONECT F 1 C2' CONECT P 4 OP2 OP1 O5' OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 F C1' C3' H2' CONECT OP1 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN6 1 N6 CONECT HN6A 1 N6 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET AF2 36 HETNAM AF2 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate) FORMUL AF2 C10 H13 F1 N5 O6 P1 RESIDUE AF3 4 CONECT AL 3 F1 F2 F3 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL END HET AF3 4 HETNAM AF3 ALUMINUM FLUORIDE FORMUL AF3 Al1 F3 RESIDUE AF4 61 CONECT C1 4 C2 H30 H32 H31 CONECT C2 4 C1 C3 N4 H33 CONECT C3 4 C2 H34 H35 H36 CONECT N4 3 C2 C5 H37 CONECT C5 4 N4 N6 C7 H5 CONECT N6 3 C5 H38 H39 CONECT C7 3 C5 C10 C8 CONECT C10 3 C7 C11 H42 CONECT C11 3 C10 C12 H43 CONECT C8 3 C7 C9 H40 CONECT C9 3 C8 C12 H41 CONECT C12 3 C11 C9 C13 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 O16 H45 CONECT O16 2 C15 C17 CONECT C14 3 C13 C17 H44 CONECT C17 3 O16 C14 C18 CONECT C18 3 C17 C21 C19 CONECT C21 3 C18 C22 H48 CONECT C22 3 C21 C23 H49 CONECT C19 3 C18 C20 H46 CONECT C20 3 C19 C23 H47 CONECT C23 3 C22 C20 C24 CONECT C24 4 C23 N25 N26 H24 CONECT N25 3 C24 H50 H51 CONECT N26 3 C24 C27 H52 CONECT C27 4 N26 C29 C28 H53 CONECT C29 4 C27 H57 H59 H58 CONECT C28 4 C27 H54 H55 H56 CONECT H30 1 C1 CONECT H32 1 C1 CONECT H31 1 C1 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C3 CONECT H37 1 N4 CONECT H5 1 C5 CONECT H38 1 N6 CONECT H39 1 N6 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H40 1 C8 CONECT H41 1 C9 CONECT H45 1 C15 CONECT H44 1 C14 CONECT H48 1 C21 CONECT H49 1 C22 CONECT H46 1 C19 CONECT H47 1 C20 CONECT H24 1 C24 CONECT H50 1 N25 CONECT H51 1 N25 CONECT H52 1 N26 CONECT H53 1 C27 CONECT H57 1 C29 CONECT H59 1 C29 CONECT H58 1 C29 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 END HET AF4 61 HETNAM AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL AF4 C24 H32 N4 O1 RESIDUE AF8 70 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 C3 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C7 CONECT C3 3 O1 C2 C4 CONECT C4 3 C1 C3 H4 CONECT C5 3 S1 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET AF8 70 HETNAM AF8 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-( HETNAM 2 AF8 1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylb HETNAM 3 AF8 utan-2-yl}benzamide FORMUL AF8 C28 H31 N3 O6 S2 RESIDUE AFA 39 CONECT N 3 CA C1 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AFA 39 HETNAM AFA N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE FORMUL AFA C13 H20 N2 O4 RESIDUE AFB 44 CONECT OC7 2 C7 HO7 CONECT C7 4 OC7 C8 C6 HC7 CONECT C8 4 C7 C9 H81 H82 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C9 C4 H5 CONECT C9 4 C8 C5 C10 H9 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT O16 2 C15 C1 CONECT C1 3 O16 OC1 C2 CONECT OC1 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 4 C5 C3 OC4 HC4 CONECT OC4 2 C4 HO4 CONECT HO7 1 OC7 CONECT HC7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HC4 1 C4 CONECT HO4 1 OC4 END HET AFB 44 HETSYN AFB BREFELDIN A HETNAM AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-M HETNAM 2 AFB ETHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE FORMUL AFB C16 H24 O4 RESIDUE AFC 49 CONECT N 3 CA H H2 CONECT CA 4 N CB CG HA CONECT CB 4 CA CD HB2 HB3 CONECT C 3 O CG OXT CONECT O 1 C CONECT CD 4 CB CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CI HF1 HF2 CONECT CI 4 CF CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL CN2 CN1 HM CONECT CN2 4 CM HN21 HN22 HN23 CONECT CN1 4 CM CO1 HN11 HN12 CONECT CO1 4 CN1 HO11 HO12 HO13 CONECT CG 4 CA C HG1 HG2 CONECT H 1 N CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM 1 CM CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HO11 1 CO1 CONECT HO12 1 CO1 CONECT HO13 1 CO1 CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET AFC 49 HETNAM AFC (3R,12R)-3-amino-12-methyltetradecanoic acid FORMUL AFC C15 H31 N1 O2 RESIDUE AFD 24 CONECT C1 4 C2 O4 O6 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 O3 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 O5 H6 H7 CONECT O1 2 C2 H8 CONECT O2 2 C3 H9 CONECT O3 2 C4 H10 CONECT O4 2 C1 C5 CONECT O5 2 C6 H11 CONECT O6 2 C1 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O1 CONECT H9 1 O2 CONECT H10 1 O3 CONECT H11 1 O5 CONECT H12 1 O6 END HET AFD 24 HETNAM AFD alpha-D-allopyranose FORMUL AFD C6 H12 O6 RESIDUE AFE 51 CONECT O9 2 C23 HO9 CONECT C23 4 O9 C22 C24 H23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT C24 4 C23 O61 C25 H24 CONECT O61 2 C24 HO61 CONECT C25 4 C24 C51 O7 H25 CONECT C51 4 C25 H512 H513 H511 CONECT O7 2 C25 C21 CONECT C21 4 C22 O7 O8 H21 CONECT O8 2 C21 C3 CONECT C3 3 O8 C4 C2 CONECT C4 3 C3 O2 C10 CONECT O2 1 C4 CONECT C2 3 C3 C11 O1 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O5 C15 CONECT O5 2 C14 HO5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C2 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 O4 C6 CONECT O4 2 C7 HO4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 O3 CONECT C10 3 C4 C9 C5 CONECT O3 2 C5 HO3 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT HO61 1 O61 CONECT H25 1 C25 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H511 1 C51 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 END HET AFE 51 HETSYN AFE afzelin, kaempherol 3-O-alpha-rhamnoside HETNAM AFE 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl HETNAM 2 AFE 6-deoxy-alpha-L-mannopyranoside FORMUL AFE C21 H20 O10 RESIDUE AFF 30 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C40 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 4 C10 C13 HD HU CONECT C10 3 C1 C9 C11 CONECT C11 3 C4 C10 C12 CONECT C12 3 C5 C11 C13 CONECT C13 3 C8 C9 C12 CONECT C40 3 N2 O40 C31 CONECT O40 1 C40 CONECT C31 4 C40 H33 H31 H32 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HD 1 C9 CONECT HU 1 C9 CONECT H33 1 C31 CONECT H31 1 C31 CONECT H32 1 C31 END HET AFF 30 HETNAM AFF 2-ACETYLAMINOFLUORENE-3-YL FORMUL AFF C15 H13 N1 O1 RESIDUE AFG 60 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 N29 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C37 CONECT C35 3 C34 C36 C39 CONECT C36 3 C31 C35 H36 CONECT C37 4 C34 C38 H371 H372 CONECT C38 3 C37 C39 C40 CONECT C39 3 C35 C38 C43 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C39 C42 H43 CONECT N29 3 C8 C32 H29 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H29 1 N29 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET AFG 60 HETNAM AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE FORMUL AFG C23 H23 N6 O7 P1 RESIDUE AFH 66 CONECT N9 3 C8 C4 C1D CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1D 4 N9 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3A CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' F H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' C7' O6' H6' CONECT C7' 4 C6' O7' H7'1 H7'2 CONECT F 1 C2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 2 C7' HO7' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3A 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HO7' 1 O7' END HET AFH 66 HETSYN AFH [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETSYN 2 AFH ETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2 HETSYN 3 AFH -DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PY HETSYN 4 AFH RAN-2-YL DIHYDROGEN DIPHOSPHATE HETNAM AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE FORMUL AFH C17 H26 F1 N5 O15 P2 RESIDUE AFI 45 CONECT O1 1 C1 CONECT O2 2 C4 H2 CONECT C1 3 O1 C2 C9 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O6 CONECT C4 3 O2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 HA CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O6 2 C3 H6 CONECT C11 4 C12 C16 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C2 C11 C15 CONECT CL 1 C20 CONECT C17 3 C13 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H2 1 O2 CONECT H5 1 C5 CONECT HA 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET AFI 45 HETNAM AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2 HETNAM 2 AFI H)-NAPHTHALENONE FORMUL AFI C22 H19 Cl1 O3 RESIDUE AFJ 82 CONECT S1 2 C2 C79 CONECT C2 4 S1 C5 H2 H2A CONECT C5 4 C2 C8 H5 H5A CONECT C8 4 C5 N10 C30 H8 CONECT N10 3 C8 C12 HN10 CONECT C12 3 N10 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C17 C22 C26 H20 CONECT C22 4 C20 H22 H22A H22B CONECT C26 4 C20 H26 H26A H26B CONECT C30 3 C8 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C34 HN32 CONECT C34 4 N32 C36 C66 H34 CONECT C36 4 C34 O38 C40 H36 CONECT O38 2 C36 HO38 CONECT C40 4 C36 C43 H40 H40A CONECT C43 4 C40 C45 C49 H43 CONECT C45 4 C43 H45 H45A H45B CONECT C49 3 C43 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C53 HN51 CONECT C53 4 N51 C56 H53 H53A CONECT C56 4 C53 C59 H56 H56A CONECT C59 4 C56 C62 H59 H59A CONECT C62 4 C59 H62 H62A H62B CONECT C66 4 C34 C69 H66 H66A CONECT C69 4 C66 C71 C75 H69 CONECT C71 4 C69 H71 H71A H71B CONECT C75 4 C69 H75 H75A H75B CONECT C79 4 S1 H79 H79A H79B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT HO38 1 O38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN51 1 N51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H71B 1 C71 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H75B 1 C75 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H79B 1 C79 END HET AFJ 82 HETSYN AFJ (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pe HETSYN 2 AFJ ntanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic a HETSYN 3 AFJ cid butylamide HETNAM AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-meth HETNAM 2 AFJ ylpentanoyl)-L-methionyl]amino}octanamide FORMUL AFJ C25 H49 N3 O4 S1 RESIDUE AFL 23 CONECT C1 4 C2 O1L O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 HB CONECT C4 4 C3 C5 O4 HC CONECT C5 4 C4 C6 O5 HD CONECT C6 4 C5 HA1 HB2 HC3 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT O4 2 C4 H4 CONECT O1L 2 C1 HE CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HC 1 C4 CONECT HD 1 C5 CONECT HA1 1 C6 CONECT HB2 1 C6 CONECT HC3 1 C6 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT HE 1 O1L END HET AFL 23 HETNAM AFL ALPHA-L-FUCOSE FORMUL AFL C6 H12 O5 RESIDUE AFN 38 CONECT C8A 4 C9 O7 H8A2 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C9 C9B C6A H9A CONECT C9B 3 C9A C5A C10 CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 O6A H6A CONECT O6A 2 C6A C5A CONECT C5A 3 C9B O6A C5B CONECT C5B 3 C5A C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C4A 3 C4B C10 C3A CONECT C10 3 C9B C4A O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C3A C1 CONECT C3A 3 C4A C12 C3 CONECT C3 4 C3A C2A H31 H32 CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C1 3 C12 C2A O1 CONECT O1 1 C1 CONECT H8A2 1 C8A CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A END HET AFN 38 HETNAM AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 FORMUL AFN C17 H14 O7 RESIDUE AFO 44 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT C1' 4 O1 C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' C7' H6' H6'A CONECT C7' 4 C6' C8' H7' H7'A CONECT C8' 4 C7' H8' H8'A H8'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' END HET AFO 44 HETNAM AFO octyl alpha-D-arabinofuranoside FORMUL AFO C13 H26 O5 RESIDUE AFP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P6 CONECT P6 4 O6 O4P O5P O6P CONECT O4P 1 P6 CONECT O5P 2 P6 HOP5 CONECT O6P 2 P6 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET AFP 34 HETNAM AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE FORMUL AFP C6 H14 O12 P2 RESIDUE AFQ 51 CONECT C2 3 O16 N3 C1 CONECT O16 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N17 N5 CONECT N17 3 C4 HN17 HN1A CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C26 C23 H22 CONECT C26 4 C22 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C22 C24 H23 H23A CONECT C9 3 C10 N11 C8 CONECT N11 2 C9 C12 CONECT C12 3 N11 N14 N13 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 H15 H15A H15B CONECT N13 3 C12 C8 HN13 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT HN3 1 N3 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN13 1 N13 CONECT H7 1 C7 END HET AFQ 51 HETNAM AFQ 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methyl HETNAM 2 AFQ amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL AFQ C18 H25 N7 O1 RESIDUE AFR 21 CONECT F1 1 C5 CONECT C5 4 F1 C4 C6 O5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3 1 O3 END HET AFR 21 HETNAM AFR 2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE FORMUL AFR C6 H9 F1 O5 RESIDUE AFS 25 CONECT O1 1 C1 CONECT N1 3 CA1 H1 H2 CONECT CA1 4 N1 C1 CB1 H4 CONECT C1 3 O1 CA1 N2 CONECT CB1 4 CA1 H5 H6 H7 CONECT N2 3 C1 CA2 H8 CONECT CA2 4 N2 CB2 P H9 CONECT CB2 4 CA2 H10 H11 H12 CONECT P 4 CA2 O21 O22 O23 CONECT O21 2 P H13 CONECT O22 2 P H14 CONECT O23 1 P CONECT H1 1 N1 CONECT H2 1 N1 CONECT H4 1 CA1 CONECT H5 1 CB1 CONECT H6 1 CB1 CONECT H7 1 CB1 CONECT H8 1 N2 CONECT H9 1 CA2 CONECT H10 1 CB2 CONECT H11 1 CB2 CONECT H12 1 CB2 xxCONECT H13 1 O21 xxCONECT H14 1 O22 END HET AFS 25 HETSYN AFS Alafosfalin HETNAM AFS N-[(1R)-1-phosphonoethyl]-L-alaninamide FORMUL AFS C5 H13 N2 O4 P1 RESIDUE AFT 35 CONECT C8A 3 O7 C9 H8A1 CONECT C9B 3 C5A C10 C9A CONECT O7 2 C8A C6A CONECT C6A 4 O7 O6A C9A H6A CONECT O6A 2 C6A C5A CONECT C5A 3 C9B O6A C5B CONECT C5B 3 C5A C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1C HM2C HM3C CONECT C4A 3 C4B C10 C3A CONECT C10 3 C9B C4A O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C3A C1 CONECT C3A 3 C4A C12 C3 CONECT C3 4 C3A C2A H31C H32C CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C9A 4 C9B C6A C9 H9A CONECT C1 3 C12 C2A O1 CONECT C9 3 C8A C9A H91C CONECT O1 1 C1 CONECT H8A1 1 C8A CONECT H91C 1 C9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A END HET AFT 35 HETNAM AFT AFLATOXIN B1 FORMUL AFT C17 H12 O6 RESIDUE AFX 30 CONECT C1 4 O1 C4' H1 H1A CONECT F1 1 C5' CONECT N1 2 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 3 C2' O3' C4' CONECT O3' 1 C3' CONECT C4' 3 C1 C3' C5' CONECT C5' 3 F1 C1' C4' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET AFX 30 HETNAM AFX (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2- HETNAM 2 AFX (hydroxymethyl)cyclopent-2-en-1-one FORMUL AFX C11 H10 F1 N5 O3 RESIDUE AFZ 39 CONECT N1 3 C2 H24 H25 CONECT C2 3 N1 N3 C4 CONECT N3 2 C2 H27 CONECT C4 3 C2 C7 C5 CONECT C7 3 C4 C8 H30 CONECT C8 3 C7 C9 H31 CONECT C5 3 C4 C6 H28 CONECT C6 3 C5 C9 H29 CONECT C9 3 C8 C6 C10 CONECT C10 3 C9 C13 O11 CONECT C13 3 C10 C14 H33 CONECT O11 2 C10 C12 CONECT C12 3 O11 C14 H32 CONECT C14 3 C13 C12 C15 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H34 CONECT C17 3 C16 C20 H35 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 N22 N23 CONECT N22 3 C21 H39 H38 CONECT N23 2 C21 H41 CONECT C19 3 C20 C18 H37 CONECT C18 3 C15 C19 H36 CONECT H24 1 N1 CONECT H25 1 N1 CONECT H27 1 N3 CONECT H30 1 C7 CONECT H31 1 C8 CONECT H28 1 C5 CONECT H29 1 C6 CONECT H33 1 C13 CONECT H32 1 C12 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H39 1 N22 CONECT H38 1 N22 CONECT H41 1 N23 CONECT H37 1 C19 CONECT H36 1 C18 END HET AFZ 39 HETNAM AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN FORMUL AFZ C18 H16 N4 O1 RESIDUE AG 1 END HET AG 1 HETNAM AG SILVER ION FORMUL AG Ag1 1+ RESIDUE AG0 74 CONECT O19 1 C17 CONECT C17 3 O19 C18 O16 CONECT C18 3 C17 C13 C1 CONECT C13 3 C18 O20 C14 CONECT O20 2 C13 H38 CONECT C1 4 C18 C9 H1 H1A CONECT C9 3 C1 N8 N10 CONECT N8 2 C9 N5 CONECT N10 2 C9 C4 CONECT C4 3 N10 N5 N3 CONECT N5 3 N8 C4 C6 CONECT C6 3 N5 C7 C12 CONECT C7 3 C6 C2 H7 CONECT C12 4 C6 H12 H12A H12B CONECT N3 2 C4 C2 CONECT C2 3 C7 N3 C11 CONECT C11 4 C2 H11 H11A H11B CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 C27 C21 CONECT C14 4 C13 C15 H14 H14A CONECT C27 4 C15 C23 C26 H27 CONECT C23 4 C27 C24 H23 H23A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C23 C25 H24 H24A CONECT C21 4 C15 C22 H21 H21A CONECT C22 4 C21 C29 H22 H22A CONECT C29 3 C22 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C28 3 C29 C33 H28 CONECT C33 3 C28 C34 N32 CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT N32 2 C33 C31 CONECT C31 3 C30 N32 C36 CONECT C36 4 C31 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 O20 END HET AG0 74 HETNAM AG0 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl] HETNAM 2 AG0 -3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)m HETNAM 3 AG0 ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one FORMUL AG0 C29 H37 N5 O3 RESIDUE AG1 57 CONECT C26 3 C25 C27 O2 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 N19 CONECT C28 3 C23 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C22 3 C29 C40 N19 CONECT C29 3 C28 C22 C30 CONECT C40 3 C22 C34 N21 CONECT C34 3 C40 C33 C36 CONECT C33 3 C34 C30 C32 CONECT C30 3 C29 C33 C31 CONECT C31 3 C30 N20 O41 CONECT C38 3 C37 N21 H38 CONECT C37 3 C38 C36 F5 CONECT C36 3 C34 C37 H36 CONECT C32 3 C33 N20 O1 CONECT F5 1 C37 CONECT N21 3 C40 C38 RU CONECT N19 3 C23 C22 RU CONECT N20 3 C31 C32 H20 CONECT O2 2 C26 H2 CONECT O1 1 C32 CONECT O41 1 C31 CONECT RU 4 N21 N19 C12 C14 CONECT C12 2 RU O13 CONECT O13 1 C12 CONECT C18 3 C14 C17 H18 CONECT C14 4 RU C18 C15 C3 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 H171 CONECT C3 3 C14 N4 O9 CONECT C10 4 C6 H101 H102 H103 CONECT C6 4 C10 C7 N4 H6 CONECT C7 3 C6 O8 O11 CONECT N4 3 C3 C6 H4 CONECT O9 1 C3 CONECT O8 2 C7 H8 CONECT O11 1 C7 CONECT H20 1 N20 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H2 1 O2 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 O8 END HET AG1 57 HETNAM AG1 RUTHENIUM PYRIDOCARBAZOLE FORMUL AG1 C27 H17 F1 N4 O7 Ru1 2+ RESIDUE AG2 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET AG2 23 HETSYN AG2 (4-AMINOBUTYL)GUANIDINE HETNAM AG2 AGMATINE FORMUL AG2 C5 H14 N4 RESIDUE AG3 34 CONECT N 3 CA C7 HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT C7 4 N C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET AG3 34 HETSYN AG3 N1-aminopropylagmatine HETNAM AG3 1-{4-[(3-aminopropyl)amino]butyl}guanidine FORMUL AG3 C8 H21 N5 RESIDUE AG4 44 CONECT O14 1 C1 CONECT C1 3 O14 N15 C6 CONECT N15 3 C1 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C19 H17 H17A CONECT C19 4 C17 O18 H19 H19A CONECT O18 2 C19 C20 CONECT C20 4 O18 H20 H20A H20B CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C5 3 C6 N4 S10 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C7 C3 S8 CONECT S8 4 C2 O12 O11 N9 CONECT O12 1 S8 CONECT O11 1 S8 CONECT N9 3 S8 HN9 HN9A CONECT S10 2 C5 C13 CONECT C13 3 S10 C21 C25 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C13 C24 H25 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET AG4 44 HETNAM AG4 N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyrid HETNAM 2 AG4 ine-3-carboxamide FORMUL AG4 C16 H19 N3 O4 S2 RESIDUE AG5 47 CONECT O14 1 C1 CONECT C1 3 O14 N15 C6 CONECT N15 3 C1 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 C24 C28 CONECT C24 3 C18 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C18 C27 H28 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C5 3 C6 N4 S10 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C7 C3 S8 CONECT S8 4 C2 O11 O12 N9 CONECT O11 1 S8 CONECT O12 1 S8 CONECT N9 3 S8 HN9 HN9A CONECT S10 2 C5 C13 CONECT C13 3 S10 C19 C23 CONECT C19 3 C13 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C13 C22 H23 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET AG5 47 HETNAM AG5 N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridin HETNAM 2 AG5 e-3-carboxamide FORMUL AG5 C20 H19 N3 O3 S2 RESIDUE AG6 84 CONECT N2 3 C7 C8 HN2 CONECT N3 3 C10 C11 HN3 CONECT O5 1 C7 CONECT O6 1 C10 CONECT C7 3 N2 O5 C241 CONECT O7 1 C23 CONECT C8 4 N2 C9 C10 H8 CONECT C9 4 C8 C26 H19 H29 CONECT C10 3 N3 O6 C8 CONECT C11 4 N3 C12 C15 H11 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 H113 H213 CONECT C14 4 C13 H114 H214 H314 CONECT C15 3 C11 C22 H115 CONECT C22 3 C15 C23 H122 CONECT C23 3 O7 C22 C30 CONECT C24 3 C25 C26 H24 CONECT C25 3 C24 C27 H25 CONECT C26 3 C9 C24 C28 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C27 C28 H29A CONECT C30 3 C23 C31 C32 CONECT C31 3 C30 C33 H31 CONECT C32 3 C30 C34 H32 CONECT C33 3 C31 C35 H33 CONECT C34 3 C32 C35 H34 CONECT C35 3 C33 C34 H35 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT C241 4 C7 N31 C251 H241 CONECT H8 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H11 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H314 1 C14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT N31 3C241 H291 C281 CONECT C251 4C241 C261 H251 H26 CONECT H241 1C241 CONECT C261 4C251 H271 C271 H281 CONECT H251 1C251 CONECT H26 1C251 CONECT H271 1C261 CONECT C271 3C261 O4 O51 CONECT H281 1C261 CONECT O4 2C271 H30 CONECT O51 1C271 CONECT H291 1 N31 CONECT C281 3 N31 O61 O71 CONECT H30 1 O4 CONECT O61 2C281 C291 CONECT O71 1C281 CONECT C291 4 O61 H311 H321 C301 CONECT H311 1C291 CONECT H321 1C291 CONECT C301 3C291 C311 C351 CONECT C311 3C301 C321 H351 CONECT C321 3C311 C331 H36 CONECT C331 3C321 C341 H37 CONECT C341 3C331 C351 H38 CONECT C351 3C301 C341 H39 CONECT H115 1 C15 CONECT H122 1 C22 CONECT H351 1C311 CONECT H36 1C321 CONECT H37 1C331 CONECT H38 1C341 CONECT H39 1C351 END HET AG6 84 HETNAM AG6 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo- HETNAM 2 AG6 4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide FORMUL AG6 C35 H39 N3 O7 RESIDUE AG7 84 CONECT C01 3 C02 O03 C57 CONECT C02 4 C01 C04 H2 H3 CONECT O03 1 C01 CONECT C04 4 C02 C05 C47 H27 CONECT C05 4 C04 C06 H28 H29 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H30 CONECT C08 3 C07 C09 H31 CONECT C09 3 C08 C10 F1 CONECT C10 3 C09 C11 H33 CONECT C11 3 C06 C10 H34 CONECT N12 3 C13 C47 H49 CONECT C13 4 N12 C14 C19 H91 CONECT C14 4 C13 C15 H35 H36 CONECT C15 4 C14 C16 C84 H94 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C83 H39 CONECT O18 1 C16 CONECT C19 4 C13 C20 H191 H192 CONECT C20 4 C19 C21 H41 H42 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 C50 CONECT O23 1 C21 CONECT C47 3 C04 N12 O48 CONECT O48 1 C47 CONECT C50 4 O22 C53 H51 H52 CONECT C53 4 C50 H53 H54 H56 CONECT C57 4 C01 N58 C78 H77 CONECT N58 3 C57 C59 H61 CONECT C59 3 N58 O60 C1 CONECT O60 1 C59 CONECT C78 4 C57 C81 C82 H79 CONECT C81 4 C78 H82 H84 H85 CONECT F1 1 C09 CONECT C82 4 C78 H86 H87 H88 CONECT C83 4 N17 C84 H89 H90 CONECT C84 4 C15 C83 H92 H93 CONECT C1 3 C59 C2 N5 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 O4 C4 CONECT O4 2 C3 N5 CONECT N5 2 C1 O4 CONECT C4 4 C3 H5 H6 H7 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H27 1 C04 CONECT H28 1 C05 CONECT H29 1 C05 CONECT H30 1 C07 CONECT H31 1 C08 CONECT H33 1 C10 CONECT H34 1 C11 CONECT H49 1 N12 CONECT H91 1 C13 CONECT H35 1 C14 CONECT H36 1 C14 CONECT H94 1 C15 CONECT H39 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H51 1 C50 CONECT H52 1 C50 CONECT H53 1 C53 CONECT H54 1 C53 CONECT H56 1 C53 CONECT H77 1 C57 CONECT H61 1 N58 CONECT H79 1 C78 CONECT H82 1 C81 CONECT H84 1 C81 CONECT H85 1 C81 CONECT H86 1 C82 CONECT H87 1 C82 CONECT H88 1 C82 CONECT H89 1 C83 CONECT H90 1 C83 CONECT H92 1 C84 CONECT H93 1 C84 CONECT H8 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 END HET AG7 84 HETSYN AG7 RUPINTRIVIR, bound form HETNAM AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE- HETNAM 2 AG7 3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRRO HETNAM 3 AG7 LIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER FORMUL AG7 C31 H41 F1 N4 O7 RESIDUE AG8 66 CONECT C01 4 C02 S21 H01 H01A CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 C16 CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C17 CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C19 C20 CONECT C16 4 C03 H16 H16A H16B CONECT C17 4 C07 H17 H17A H17B CONECT C18 4 C11 H18 H18A H18B CONECT C19 4 N15 H19 H19A H19B CONECT C20 4 N15 H20 H20A H20B CONECT S21 2 C01 P22 CONECT P22 4 S21 O23 O26 O27 CONECT O23 2 P22 P24 CONECT P24 4 O23 O25 O28 O29 CONECT O25 2 P24 H35 CONECT O26 2 P22 H36 CONECT O27 1 P22 CONECT O28 2 P24 H37 CONECT O29 1 P24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 xxCONECT H35 1 O25 xxCONECT H36 1 O26 xxCONECT H37 1 O28 END HET AG8 66 HETNAM AG8 S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetra HETNAM 2 AG8 deca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate FORMUL AG8 C19 H37 N1 O6 P2 S1 RESIDUE AG9 59 CONECT P 4 OP1 OP2 OP3 O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA HN2 CONECT N3 2 C2 C4 CONECT C4 4 N3 N4 C5 H4 CONECT N4 3 C4 H1N4 H2N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA 4 N2 CB H1A H2A CONECT CB 4 CA CG H1B H2B CONECT CD 4 NE CG H1D H2D CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD H1G H2G CONECT CZ 4 NE NH1 NH2 HZ CONECT C1' 4 N1 C2' O4' H1' CONECT OP1 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT NH1 3 CZ H1H1 H2H1 CONECT NH2 3 CZ H1H2 H2H2 CONECT HN2 1 N2 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 CA CONECT H2A 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H1H1 1 NH1 CONECT H2H1 1 NH1 CONECT H1H2 1 NH2 CONECT H2H2 1 NH2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HZ 1 CZ CONECT H4 1 C4 END HET AG9 59 HETNAM AG9 AGMATIDINE FORMUL AG9 C14 H30 N7 O7 P1 RESIDUE AGA 66 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O5 H31 H32 CONECT P1 4 O3 O4 O5 O6 CONECT O3 1 P1 CONECT O4 1 P1 CONECT O5 2 C3 P1 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H41 H42 CONECT C5 4 C4 C6 O9 H5 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O9 2 C5 C12 CONECT C12 3 O9 O10 C13 CONECT O10 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AGA 66 HETSYN AGA PHOSPHATIDYL GLYCEROL HETNAM AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 AGA ORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE FORMUL AGA C19 H36 O10 P1 1- RESIDUE AGB 52 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C6 H21 H22 CONECT C3 4 C1 C10 H31 H32 CONECT C4 4 C1 C7 H41 H42 CONECT C5 4 C6 C7 H51 H52 CONECT C6 4 C2 C5 C8 H6 CONECT C7 4 C4 C5 C9 H7 CONECT C8 4 C6 C10 H81 H82 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C3 C8 C9 N2 CONECT N1 3 C12 C11 HN1 CONECT C12 3 N1 N2 O1 CONECT N2 3 C10 C12 HN2 CONECT O1 1 C12 CONECT C11 4 N1 C14 H111 H112 CONECT C13 3 C14 C18 H13 CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N3 CONECT C18 3 C13 C17 H18 CONECT N3 3 C17 C19 HN3 CONECT N4 2 C19 HN4 CONECT C19 3 N3 N4 N5 CONECT N5 3 C19 HN51 HN52 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET AGB 52 HETNAM AGB N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA FORMUL AGB C19 H27 N5 O1 RESIDUE AGC 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET AGC 24 HETNAM AGC ALPHA-D-GLUCOSE FORMUL AGC C6 H12 O6 RESIDUE AGD 27 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA N9 HB HBA CONECT N9 3 C4 CB C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HNA 1 N CONECT HXT 1 OXT END HET AGD 27 HETNAM AGD 3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine FORMUL AGD C8 H10 N6 O3 RESIDUE AGE 37 CONECT N1 3 C10 C11 C12 CONECT C2 3 C1 C3 H2 CONECT N2 3 O1 C16 H151 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT O1 2 N2 H16 CONECT O2 1 C16 CONECT O3 1 C8 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 O3 C7 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 N1 C9 H10 CONECT C11 4 N1 H11 H11A H11B CONECT C12 3 N1 C13 C14 CONECT C13 3 C9 C12 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N2 O2 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H151 1 N2 CONECT H16 1 O1 END HET AGE 37 HETSYN AGE APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrol HETSYN 2 AGE yl)-N-hydroxypropenamide HETNAM AGE (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2 HETNAM 2 AGE -yl]prop-2-enamide FORMUL AGE C16 H16 N2 O3 RESIDUE AGF 57 CONECT C1 3 O1 O1A N2 CONECT O1 1 C1 CONECT O1A 2 C1 CB1 CONECT CB1 4 O1A CG1 HB11 HB12 CONECT CG1 3 CB1 CDB CDL CONECT CDB 3 CG1 CEB HD11 CONECT CDL 3 CG1 CEL HD12 CONECT CEB 3 CDB CZ1 HE11 CONECT CEL 3 CDL CZ1 HE12 CONECT CZ1 3 CEB CEL HZ1 CONECT C2 3 O2 CA2 N3 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 C1 CA2 HN2 CONECT CA3 4 N3 P3 HA31 HA32 CONECT N3 3 C2 CA3 HN3 CONECT P3 4 CA3 O1P O2P O3P CONECT O1P 1 P3 CONECT O2P 2 P3 HOP2 CONECT O3P 2 P3 CA4 CONECT CA4 4 O3P C4 CB4 HA4 CONECT C4 3 CA4 O41 O42 CONECT O41 1 C4 CONECT O42 2 C4 HO4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 3 CB4 CDE CDO CONECT CDE 3 CG4 CEE HD41 CONECT CDO 3 CG4 CEO HD42 CONECT CEE 3 CDE CZ4 HE41 CONECT CEO 3 CDO CZ4 HE42 CONECT CZ4 3 CEE CEO HZ4 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD11 1 CDB CONECT HD12 1 CDL CONECT HE11 1 CEB CONECT HE12 1 CEL CONECT HZ1 1 CZ1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN3 1 N3 xxCONECT HOP2 1 O2P CONECT HA4 1 CA4 CONECT HO4 1 O42 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HD41 1 CDE CONECT HD42 1 CDO CONECT HE41 1 CEE CONECT HE42 1 CEO CONECT HZ4 1 CZ4 END HET AGF 57 HETNAM AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)ME HETNAM 2 AGF THYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE FORMUL AGF C21 H25 N2 O8 P1 RESIDUE AGG 66 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 4 C4 O1 O2 N CONECT O1 1 S1 CONECT O2 1 S1 CONECT N 3 S1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ C11 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C11 4 OH C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C19 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C18 H18 CONECT C18 4 N18 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET AGG 66 HETSYN AGG N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE HETNAM AGG TIROFIBAN FORMUL AGG C22 H36 N2 O5 S1 RESIDUE AGH 159 CONECT C1 4 C2 O1A H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 O4 H6 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT O3 2 C3 HO3 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C6 C8 H71 H72 CONECT O4 2 C4 HO4 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H1A CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H5M CONECT C6A 4 C5M O5A H6A1 H6A2 CONECT O5A 2 C6A H5A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A H1 CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A H3 CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C2A H4 CONECT N2 3 C2 CAA HN2 CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO4 1 O4 CONECT H1A 1 C1A CONECT H5M 1 C5M CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H5A 1 O5A CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H3A 1 C3A CONECT H3 1 O3A CONECT H2A 1 C2A CONECT H4 1 O2A CONECT HN2 1 N2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ END HET AGH 159 HETNAM AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2 HETNAM 2 AGH ,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE FORMUL AGH C50 H99 N1 O9 RESIDUE AGI 30 CONECT CAG 3 CAE CAP HAG CONECT CAE 3 CAG CAM HAE CONECT CAM 3 CAE OAB CAF CONECT OAB 2 CAM HOAB CONECT CAF 3 CAM CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAG CAH CAQ CONECT CAQ 3 CAP OAL CAJ CONECT OAL 2 CAQ CAS CONECT CAJ 3 CAQ CAR HAJ CONECT CAR 3 CAJ OAA CAT CONECT OAA 1 CAR CONECT CAT 3 CAR CAS CAO CONECT CAS 3 OAL CAT CAK CONECT CAK 3 CAS CAN HAK CONECT CAN 3 CAK OAC CAI CONECT OAC 2 CAN HOAC CONECT CAI 3 CAN CAO HAI CONECT CAO 3 CAT CAI OAD CONECT OAD 2 CAO HOAD CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HOAD 1 OAD END HET AGI 30 HETSYN AGI Apigenin HETNAM AGI 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one FORMUL AGI C15 H10 O5 RESIDUE AGL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 HN41 HN42 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AGL 24 HETNAM AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE FORMUL AGL C6 H13 N1 O4 RESIDUE AGM 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE2 NE1 HD CONECT CE2 4 CD HE21 HE22 HE23 CONECT NE1 3 CD CZ HE1 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HE1 1 NE1 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET AGM 30 HETNAM AGM 5-METHYL-ARGININE FORMUL AGM C7 H17 N4 O2 1+ RESIDUE AGN 65 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'2 H5'1 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT CM' 4 N2' HM'1 HM'2 HM'3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G CONECT HNB3 1 N3B xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'2 1 C5B CONECT H5'1 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AGN 65 HETNAM AGN PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL- HETNAM 2 AGN 2'-DEOXYGUANYLATE ESTER FORMUL AGN C18 H24 N7 O13 P3 RESIDUE AGO 64 CONECT CM' 4 N2' HM' HM'A HM'B CONECT N2' 3 CM' C2' HN2' CONECT C2' 3 N2' C3' C1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2' C6' C' CONECT C' 3 C1' O1' O3' CONECT O1' 1 C' CONECT O3' 2 C' C3B CONECT C3B 4 O3' C2B C4B H3B CONECT C2B 3 C3B O2' C1B CONECT O2' 1 C2B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B O5' H5B H5BA CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B N3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT N3B 3 PB PG HN3B CONECT PG 4 N3B O2G O3G O1G CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT O1G 1 PG CONECT O4' 2 C4B C1B CONECT C1B 4 C2B O4' N9 H1B CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HM' 1 CM' CONECT HM'A 1 CM' CONECT HM'B 1 CM' CONECT HN2' 1 N2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B CONECT HN3B 1 N3B xxCONECT HO2G 1 O2G xxCONECT HO3G 1 O3G CONECT H1B 1 C1B CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN1 1 N1 END HET AGO 64 HETNAM AGO 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino HETNAM 2 AGO )phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl HETNAM 3 AGO ]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-d HETNAM 4 AGO ihydro-6H-purin-6-one FORMUL AGO C18 H22 N7 O14 P3 RESIDUE AGP 32 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET AGP 32 HETNAM AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE FORMUL AGP C6 H16 N1 O8 P1 RESIDUE AGQ 32 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT N 3 CA H H2 CONECT O 1 C CONECT N5 2 N6 CE2 CONECT N6 3 N5 C7 H6 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 H8 CONECT N9 3 C7 H91 H92 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HH CONECT CZ 3 OH CE1 CE2 CONECT OZ 1 CD1 CONECT CD1 3 CG OZ CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 N5 CZ CD2 CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT H6 1 N6 CONECT H8 1 N8 CONECT H91 1 N9 CONECT H92 1 N9 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HH 1 OH CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET AGQ 32 HETNAM AGQ 3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclo HETNAM 2 AGQ hexa-1,4-dien-1-yl]-L-alanine FORMUL AGQ C10 H13 N5 O4 RESIDUE AGS 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H21 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT H21 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AGS 47 HETSYN AGS ATP-GAMMA-S; ADENOSINE 5'-(3-THIOTRIPHOSPHATE); ADENOSI HETSYN 2 AGS NE 5'-(GAMMA-THIOTRIPHOSPHATE); ADENOSINE-5'-DIPHOSPHAT HETSYN 3 AGS E MONOTHIOPHOSPHATE HETNAM AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER FORMUL AGS C10 H16 N5 O12 P3 S1 RESIDUE AGT 35 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB HB2 CONECT SG 2 CB CZ CONECT CZ 4 SG NH2 NE HZ CONECT NH2 3 CZ HH21 HH22 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG HDC1 HDC2 CONECT CG 4 CD CK HGC1 HGC2 CONECT CK 4 CG CJ HKC1 HKC2 CONECT CJ 4 CK NB HJC1 HJC2 CONECT NB 3 CJ HBN1 HBN2 CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HZ 1 CZ CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HE 1 NE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HKC1 1 CK CONECT HKC2 1 CK CONECT HJC1 1 CJ CONECT HJC2 1 CJ CONECT HBN1 1 NB CONECT HBN2 1 NB CONECT HB2 1 CB END HET AGT 35 HETNAM AGT S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE FORMUL AGT C8 H20 N4 O2 S1 RESIDUE AGU 11 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT N3 3 C N4 HN3 CONECT N4 3 N3 HN41 HN42 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AGU 11 HETNAM AGU AMINOGUANIDINE FORMUL AGU C1 H6 N4 RESIDUE AGV 37 CONECT O5' 2 C5' H1 CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' N4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT N4' 3 C4' C1' C7 CONECT C1' 4 N4' C2' H8 H9 CONECT C2' 4 C3' C1' O2' H10 CONECT O2' 2 C2' H11 CONECT C7 4 N4' C9 H12 H13 CONECT C9 3 C7 C8 C4 CONECT C8 3 C9 N7 H14 CONECT N7 3 C8 C5 H15 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H16 H17 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H18 CONECT N3 2 C4 C2 CONECT H1 1 O5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H8 1 C1' CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 N7 CONECT H16 1 N6 CONECT H17 1 N6 CONECT H18 1 C2 END HET AGV 37 HETNAM AGV (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl) HETNAM 2 AGV methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol FORMUL AGV C12 H17 N5 O3 RESIDUE AGX 36 CONECT C 3 C1 C4 H CONECT N 3 C4 C6 HN CONECT O 2 C7 C8 CONECT CL 1 C13 CONECT C1 3 C C2 H1 CONECT N1 2 C5 C6 CONECT O1 1 C8 CONECT CL1 1 C12 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 HN2 CONECT C3 3 C2 C5 H3 CONECT C4 3 C N C5 CONECT C5 3 N1 C3 C4 CONECT C6 3 N N1 C7 CONECT C7 4 O C6 C15 H7 CONECT C8 3 O O1 N2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 CL C12 C14 CONECT C14 3 C9 C13 H14 CONECT C15 4 C7 H15 H15A H15B CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN 1 N END HET AGX 36 HETNAM AGX (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl) HETNAM 2 AGX carbamate FORMUL AGX C16 H13 Cl2 N3 O2 RESIDUE AGY 52 CONECT C1 3 C2 C3 C4 CONECT N1 3 C2 C10 HN1 CONECT O1 1 C10 CONECT C2 3 C1 N1 C5 CONECT N2 3 N3 C10 HN2 CONECT O2 1 C12 CONECT C3 3 C1 C6 C7 CONECT N3 3 N2 C12 HN3 CONECT O3 1 N4 CONECT C4 3 C1 C8 H4 CONECT N4 3 O3 O4 C16 CONECT O4 1 N4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C3 C9 H6 CONECT C7 3 C3 C11 H7 CONECT C8 3 C4 C11 H8 CONECT C9 3 C5 C6 H9 CONECT C10 3 N1 O1 N2 CONECT C11 3 C7 C8 H11 CONECT C12 3 O2 N3 C13 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 N4 C14 C18 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 C19 CONECT C19 4 C18 C20 C21 C22 CONECT C20 4 C19 H120 H220 H320 CONECT C21 4 C19 H121 H221 H321 CONECT C22 4 C19 H122 H222 H322 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 END HET AGY 52 HETNAM AGY 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1 HETNAM 2 AGY -ylhydrazinecarboxamide FORMUL AGY C22 H22 N4 O4 RESIDUE AH0 36 CONECT C1 4 C2 O5 O6 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C1 C6 CONECT CA 4 O3 CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET AH0 36 HETSYN AH0 1,6-anhydro-N-acetylmuramic acid HETNAM AH0 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT- HETNAM 2 AH0 3-YLOXY)-PROPIONIC ACID FORMUL AH0 C11 H17 N1 O7 RESIDUE AH1 74 CONECT N01 3 C02 C07 C08 CONECT C02 3 N01 N03 O15 CONECT N03 3 C02 C04 C16 CONECT C04 4 N03 C05 C23 H04 CONECT C05 4 C04 C06 O31 H05 CONECT C06 4 C05 C07 O32 H06 CONECT C07 4 N01 C06 C33 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 C02 CONECT C16 4 N03 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C04 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 3 O24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C05 HO1 CONECT O32 2 C06 HO2 CONECT C33 4 C07 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 3 O34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO1 1 O31 CONECT HO2 1 O32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET AH1 74 HETSYN AH1 (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6 HETSYN 2 AH1 -DIHYDROXY-1,3 DIAZEPAN-2-ONE HETNAM AH1 AHA001 FORMUL AH1 C33 H34 N2 O5 RESIDUE AH8 21 CONECT C1 4 N1 C2 O4 H1 CONECT N1 2 C1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 N1 N3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 1 N2 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 END HET AH8 21 HETNAM AH8 (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)tetrahydrofuran- HETNAM 2 AH8 3,4-diol FORMUL AH8 C5 H9 N3 O4 RESIDUE AHA 22 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N H61 H62 CONECT N 3 C6 HN1 HN2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET AHA 22 HETNAM AHA 6-AMINO HEXANOIC ACID FORMUL AHA C6 H13 N1 O2 RESIDUE AHB 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET AHB 18 HETNAM AHB BETA-HYDROXYASPARAGINE FORMUL AHB C4 H8 N2 O4 RESIDUE AHC 23 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 NH CONECT NH 3 CZ HNH1 HNH2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNH1 1 NH CONECT HNH2 1 NH END HET AHC 23 HETNAM AHC 4-AMINOHYDROCINNAMIC ACID FORMUL AHC C9 H11 N1 O2 RESIDUE AHD 23 CONECT C2 4 C3 C7 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C7 4 C2 C8 H71 H72 CONECT C8 4 C7 P9 P14 O13 CONECT O12 1 P9 CONECT P9 4 C8 O12 O10 O11 CONECT O10 1 P9 CONECT O11 1 P9 CONECT P14 4 C8 O15 O16 O17 CONECT O15 1 P14 CONECT O16 1 P14 CONECT O17 1 P14 CONECT O13 2 C8 H13 CONECT N4 3 C3 HN41 HN42 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 O13 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AHD 23 HETSYN AHD ALENDRONATE, FOSAMAX (TM) HETNAM AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE FORMUL AHD C4 H9 N1 O7 P2 4- RESIDUE AHE 41 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 OE2 HD21 HD22 CONECT OE2 2 CD2 HE2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE2 1 OE2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 CONECT H11 1 O11 END HET AHE 41 HETSYN AHE S-HYDROXYMETHYL GLUTATHIONE HETNAM AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSU HETNAM 2 AHE LFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL AHE C11 H19 N3 O7 S1 RESIDUE AHF 87 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H082 H081 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C46 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT C42 4 C27 O43 O44 H42 CONECT O43 2 C42 C45 CONECT O44 2 C42 HO4 CONECT C45 4 O43 H451 H452 H453 CONECT C46 4 C12 O47 H461 H462 CONECT O47 2 C46 HO7 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT HO4 1 O44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HO7 1 O47 END HET AHF 87 HETNAM AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHY HETNAM 2 AHF L-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2 HETNAM 3 AHF ,7]THIADIAZEPANE-4,5-DIOL FORMUL AHF C35 H40 N2 O9 S1 RESIDUE AHG 33 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET AHG 33 HETNAM AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE FORMUL AHG C6 H14 O11 P2 RESIDUE AHH 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C1 HCA1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT O1 2 C1 HO11 CONECT O2 1 C2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD HCE1 HCE2 HCE3 CONECT C1 4 CA O1 C2 HC11 CONECT C2 3 O2 C1 O3 CONECT O3 2 C2 HO31 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HO11 1 O1 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCE3 1 CE CONECT HC11 1 C1 CONECT HO31 1 O3 END HET AHH 26 HETNAM AHH AMINO-HYDROXYHEPTANOIC ACID FORMUL AHH C7 H15 N1 O3 RESIDUE AHI 22 CONECT N10 3 C09 H101 H102 CONECT C09 3 N10 NP1 N08 CONECT NP1 2 C09 O16 CONECT N08 3 C09 C07 H08 CONECT C07 4 N08 C06 H071 H072 CONECT C06 4 C07 C03 H061 H062 CONECT C03 4 C06 N02 H031 H032 CONECT N02 4 C03 H021 H022 H023 CONECT O16 2 NP1 H16 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H08 1 N08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H023 1 N02 CONECT H16 1 O16 END HET AHI 22 HETSYN AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIU HETNAM 2 AHI M FORMUL AHI C4 H13 N4 O1 1+ RESIDUE AHL 28 CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT C 3 CA O1 N2 CONECT O1 1 C CONECT N2 3 C O2 HN2 CONECT O2 2 N2 HO2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 CONECT HN2 1 N2 CONECT HO2 1 O2 END HET AHL 28 HETSYN AHL L-ARGININE HYDROXAMATE HETNAM AHL N-HYDROXY-L-ARGININAMIDE FORMUL AHL C6 H15 N5 O2 RESIDUE AHM 33 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET AHM 33 HETNAM AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE FORMUL AHM C6 H14 O11 P2 RESIDUE AHN 22 CONECT C 3 O CT N CONECT O 1 C CONECT CT 4 C HT1 HT2 HT3 CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET AHN 22 HETSYN AHN N-ACETYLHISTAMINE HETNAM AHN N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE FORMUL AHN C7 H11 N3 O1 RESIDUE AHO 27 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 N1 HC21 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT C6 3 C7 N2 O3 CONECT C7 4 C6 HC71 HC72 HC73 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 C5 C6 O2 CONECT O1 1 C1 CONECT O2 2 N2 HO21 CONECT O3 1 C6 CONECT OXT 2 C1 HXT CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO21 1 O2 CONECT HXT 1 OXT END HET AHO 27 HETSYN AHO 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID HETNAM AHO N-ACETYL-N-HYDROXY-L-ORNITHINE FORMUL AHO C7 H14 N2 O4 RESIDUE AHP 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ HE2 HE3 CONECT CZ 4 CE HZ1 HZ2 HZ3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HZ3 1 CZ END HET AHP 25 HETNAM AHP 2-AMINO-HEPTANOIC ACID FORMUL AHP C7 H15 N1 O2 RESIDUE AHQ 38 CONECT O5 2 C5 HO5 CONECT C5 3 O5 C4 C6A CONECT C4 3 C5 O4 C3A CONECT O4 2 C4 HO4 CONECT C3A 3 C4 C3 C1A CONECT C3 4 C3A C2 H3 H3A CONECT C2 4 C3 C2X N1 H2 CONECT C2X 3 C2 O2B O2A CONECT O2B 2 C2X HO2 CONECT O2A 1 C2X CONECT N1 3 C2 C1A HN1 CONECT C1A 3 C3A N1 C9A CONECT C9A 3 C1A C6A C9 CONECT C6A 3 C5 C9A N6 CONECT N6 3 C6A C7 HN6 CONECT C7 4 N6 C7X C8 H7 CONECT C7X 3 C7 O7B O7A CONECT O7B 2 C7X HO7 CONECT O7A 1 C7X CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C9A C8 C9X H9 CONECT C9X 3 C9 O9B O9A CONECT O9B 1 C9X CONECT O9A 2 C9X HO9 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO2 1 O2B CONECT HO7 1 O7B CONECT HO9 1 O9A END HET AHQ 38 HETNAM AHQ (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrro HETNAM 2 AHQ lo[2,3-f]quinoline-2,7,9-tricarboxylic acid FORMUL AHQ C14 H14 N2 O8 RESIDUE AHR 20 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HA CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT HA 1 O1' END HET AHR 20 HETNAM AHR ALPHA-L-ARABINOFURANOSE FORMUL AHR C5 H10 O5 RESIDUE AHS 50 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 HM1 HM2 CONECT N1 3 CM CB2 C CONECT CB2 4 N1 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C 3 N1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET AHS 50 HETNAM AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMI HETNAM 2 AHS C ACID FORMUL AHS C15 H30 N2 O3 RESIDUE AHT 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA C1 HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C1 4 C C2 H11 H12 CONECT C2 4 C1 O2 N2 HC22 CONECT O2 2 C2 HO2 CONECT N2 3 C2 HN21 HN22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC22 1 C2 CONECT HO2 1 O2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AHT 33 HETNAM AHT 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL FORMUL AHT C11 H18 N2 O2 RESIDUE AHU 31 CONECT C4' 4 C7' O5' C3' H4' CONECT C7' 4 C4' O7' H7'1 H7'2 CONECT O7' 2 C7' HO'7 CONECT O5' 2 C4' C6' CONECT C6' 4 O5' C1' H6'1 H6'2 CONECT C1' 4 C6' C2' N1 H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 I CONECT I 1 C5 CONECT H4' 1 C4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HO'7 1 O7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H6 1 C6 CONECT HN3 1 N3 END HET AHU 31 HETNAM AHU 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-AB HETNAM 2 AHU ABINO-HEXITOL FORMUL AHU C10 H13 I1 N2 O5 RESIDUE AHX 50 CONECT N10 3 CA HN11 HN12 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C9 3 CA O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 O3A HN8 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 N8 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN11 1 N10 CONECT HN12 1 N10 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HN8 1 N8 xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AHX 50 HETNAM AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE FORMUL AHX C13 H20 N7 O9 P1 RESIDUE AHY 35 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 C7 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 N3 C2 H3 CONECT N3 3 C3 H3N1 H3N2 CONECT C2 4 C3 OH2 C1 H2 CONECT OH2 2 C2 H2O CONECT C1 3 C2 O OXT CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HXT 1 OXT CONECT H2O 1 OH2 CONECT H2 1 C2 END HET AHY 35 HETNAM AHY (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID FORMUL AHY C10 H21 N1 O3 RESIDUE AHZ 57 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3 CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB C7T CONECT C7T 4 O3B C6T H7T1 H7T2 CONECT C6T 4 C7T C5T H6T1 H6T2 CONECT C5T 3 C6T S1T C4T CONECT S1T 2 C5T C2T CONECT C2T 3 S1T C1R N3T CONECT C1R 3 C2T O1R O2R CONECT O1R 1 C1R CONECT O2R 1 C1R CONECT N3T 2 C2T C4T CONECT C4T 3 C5T N3T C1M CONECT C1M 4 C4T H1M1 H1M2 H1M3 CONECT H1 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M END HET AHZ 57 HETNAM AHZ ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE- HETNAM 2 AHZ 2-CARBOXYLIC ACID FORMUL AHZ C17 H19 N6 O12 P2 S1 3- RESIDUE AI 122 CONECT C4 3 C5 N2 H4 CONECT C14 4 N4 C15 C22 H14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C11 4 C10 H111 H112 H113 CONECT C7 3 C6 C3 H7 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C10 C13 N3 H9 CONECT C10 4 C11 C9 C12 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C9 O2 N4 CONECT N1 3 C8 C1 C2 CONECT N2 2 C4 C3 CONECT C3 3 C7 N2 C2 CONECT N3 3 C9 C1 HN3 CONECT O1 1 C1 CONECT C1 3 N1 N3 O1 CONECT C2 4 N1 C3 H21A H22A CONECT O2 1 C13 CONECT N4 3 C14 C13 HN4 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C14 O3 C23 H22 CONECT O3 2 C22 HO3 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 N5 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N5 3 C24 C32 HN5 CONECT C32 3 N5 O5 C33 CONECT O5 1 C32 CONECT C33 4 C32 C34 N6 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT N6 3 C33 C37 HN6 CONECT C37 3 N6 O6 N7 CONECT O6 1 C37 CONECT N7 3 C37 C38 C39 CONECT C38 4 N7 H381 H382 H383 CONECT C39 4 N7 C40 H391 H392 CONECT C40 3 C39 C41 N8 CONECT C41 3 C40 C44 H41 CONECT N8 2 C40 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C41 C43 H44 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN4 1 N4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN5 1 N5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN6 1 N6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET AI 122 HETNAM AI (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY HETNAM 2 AI -6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRID HETNAM 3 AI IN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE] FORMUL AI C44 H64 N8 O6 RESIDUE AI1 51 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C5' O1' N1' CONECT O1' 1 C7' CONECT N1' 3 C7' C1B HN'1 CONECT C1B 4 N1' C2B H1'1 H1'2 CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT HN'1 1 N1' CONECT H1'1 1 C1B CONECT H1'2 1 C1B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5' 1 C5B CONECT H6B 1 C6B CONECT H7' 1 C7B END HET AI1 51 HETSYN AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO HETSYN 2 AI1 -PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBON HETSYN 3 AI1 YLPHENYL-ALPHA-D-GALACTOSIDE; BAPG HETNAM AI1 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE FORMUL AI1 C20 H23 N1 O7 RESIDUE AI2 23 CONECT O1 2 B2 C8 CONECT B2 4 O1 O9 O10 O3 CONECT O9 2 B2 H9 CONECT O10 2 B2 H10 CONECT O3 2 B2 C4 CONECT C4 4 O3 C11 O5 C8 CONECT C11 4 C4 H111 H112 H113 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O12 C8 H7 CONECT O12 2 C7 H12 CONECT C8 4 O1 C4 C7 O13 CONECT O13 2 C8 H13 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT H13 1 O13 END HET AI2 23 HETSYN AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORA HETSYN 2 AI2 TE HETNAM AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2 HETNAM 2 AI2 ,6,6A-TETRAOL FORMUL AI2 C5 H10 B1 O7 1- RESIDUE AI3 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O49 CONECT C6 3 C1 C5 O45 CONECT C13 3 C3 N14 H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C24 CONECT C16 3 C2 C15 C22 CONECT C22 4 C16 C23 H221 H222 CONECT C23 3 C22 C24 C32 CONECT C24 3 C15 C23 C29 CONECT C29 3 C24 C30 H29 CONECT C30 3 C29 C31 O40 CONECT C31 3 C30 C32 O38 CONECT C32 3 C23 C31 H32 CONECT O38 2 C31 C39 CONECT C39 4 O38 O40 H391 H392 CONECT O40 2 C30 C39 CONECT O45 2 C6 C47 CONECT C47 4 O45 H471 H472 H473 CONECT O49 2 C5 C51 CONECT C51 4 O49 H511 H512 H513 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET AI3 40 HETSYN AI3 AI-III-52 HETNAM AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUIN HETNAM 2 AI3 OLIN-6-IUM FORMUL AI3 C19 H16 N1 O4 1+ RESIDUE AI7 37 CONECT C1 3 C11 C14 H1 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C14 H3 CONECT C4 4 C10 C12 H41 H42 CONECT C5 3 C14 O15 O17 CONECT C6 4 C8 C13 H61 H62 CONECT C7 3 C2 C11 H7 CONECT C8 4 C6 O16 H81 H82 CONECT C9 4 C10 H91 H92 H93 CONECT C10 4 C4 C9 H101 H102 CONECT C11 3 C1 C7 O16 CONECT C12 4 C4 C13 H121 H122 CONECT C13 4 C6 C12 H131 H132 CONECT C14 3 C1 C3 C5 CONECT O15 1 C5 CONECT O16 2 C8 C11 CONECT O17 2 C5 HO17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO17 1 O17 END HET AI7 37 HETSYN AI7 3-heptyloxybenzoate HETNAM AI7 3-(heptyloxy)benzoic acid FORMUL AI7 C14 H20 O3 RESIDUE AI8 62 CONECT S1 2 C4 C8 CONECT N2 3 C4 C7 HN2 CONECT S2 2 C9 C13 CONECT N3 3 C5 C11 HN3 CONECT O3 1 C6 CONECT S3 2 C13 C16 CONECT C4 4 S1 N2 C5 H4 CONECT N4 2 O7 C12 CONECT O4 1 C10 CONECT S4 2 N7 C18 CONECT C5 4 N3 C4 C6 H5 CONECT N5 2 C13 C15 CONECT O5 2 C10 HO5 CONECT C6 3 O3 C5 H6 CONECT N6 2 C14 C18 CONECT O6 1 C11 CONECT C7 3 N2 C9 C10 CONECT N7 2 S4 C14 CONECT O7 2 N4 C21 CONECT C8 4 S1 C9 H18 H28 CONECT N8 3 C18 H1N8 H2N8 CONECT C9 3 S2 C7 C8 CONECT N9 3 C22 C23 C25 CONECT C10 3 O4 O5 C7 CONECT C11 3 N3 O6 C12 CONECT C12 3 N4 C11 C14 CONECT C13 3 S2 S3 N5 CONECT C14 3 N6 N7 C12 CONECT C15 3 N5 C16 C17 CONECT C16 3 S3 C15 H16 CONECT C17 3 C15 C19 C20 CONECT C18 3 S4 N6 N8 CONECT C19 3 C17 C22 H19 CONECT C20 3 C17 C23 H20 CONECT C21 4 O7 C24 H121 H221 CONECT C22 3 N9 C19 H22 CONECT C23 3 N9 C20 H23 CONECT C24 4 C21 H124 H224 H324 CONECT C25 4 N9 H125 H225 H325 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H1N8 1 N8 CONECT H2N8 1 N8 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H324 1 C24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H325 1 C25 CONECT HO5 1 O5 END HET AI8 62 HETNAM AI8 Ceftaroline, bound form FORMUL AI8 C22 H23 N8 O5 S4 1+ RESIDUE AI9 38 CONECT O4 1 C4 CONECT N3 3 C4 C2 H1 CONECT N5 3 C5 H2 H3 CONECT O2 1 C2 CONECT N1 3 C6 C2 H4 CONECT C6 3 N1 C5 N1' CONECT C5 3 N5 C6 C4 CONECT C4 3 O4 N3 C5 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H6 CONECT O3P 2 P H7 CONECT C5' 4 O5' C4' H8 H9 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H10 CONECT O4' 2 C4' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C3' O2' C1' H14 CONECT O2' 2 C2' H15 CONECT C1' 3 C2' N1' H16 CONECT N1' 2 C6 C1' CONECT C2 3 N3 O2 N1 CONECT H1 1 N3 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H6 1 O2P CONECT H7 1 O3P CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C4' CONECT H11 1 O4' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C1' CONECT H4 1 N1 END HET AI9 38 HETNAM AI9 [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-p HETNAM 2 AI9 yrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydr HETNAM 3 AI9 ogen phosphate FORMUL AI9 C9 H15 N4 O9 P1 RESIDUE AIA 41 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 H11 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET AIA 41 HETNAM AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-Y HETNAM 2 AIA L]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL AIA C14 H23 N3 O1 RESIDUE AIB 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT H 1 N CONECT H2 1 N CONECT HO2 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET AIB 16 HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID FORMUL AIB C4 H9 N1 O2 RESIDUE AIC 43 CONECT C8 3 C7 C9 HC8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 HN1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 HC4 CONECT C1 4 C6 HC1 HC2 HC3 CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 HC7 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 HC01 CONECT C11 3 C5 C10 HC11 CONECT C12 4 C6 C2 N3 HC21 CONECT C13 4 N3 C14 S1 HC31 CONECT C14 4 N1 C13 C15 HC41 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 H161 H162 H163 CONECT N2 3 C4 HN21 HN22 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HC4 1 C4 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC11 1 C11 CONECT HC21 1 C12 CONECT HC31 1 C13 CONECT HC41 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET AIC 43 HETSYN AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-A HETSYN 2 AIC LPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID HETNAM AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3 HETNAM 2 AIC -DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CAR HETNAM 3 AIC BOXYLIC ACID FORMUL AIC C16 H19 N3 O4 S1 RESIDUE AIF 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 N1 N1' CONECT N1 3 C6 C2 HN1 CONECT N3 3 C4 C2 HN3 CONECT N5 3 C5 HN5 HN5A CONECT O2 1 C2 CONECT O4 1 C4 CONECT O1P 2 P HO1P CONECT P 4 O1P O3P O2P O5' CONECT O3P 2 P HO3P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 3 C2' N1' H1' CONECT N1' 2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET AIF 38 HETNAM AIF [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl) HETNAM 2 AIF imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate FORMUL AIF C9 H15 N4 O9 P1 RESIDUE AIG 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N3 3 C3 HN31 HN32 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET AIG 43 HETNAM AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5 HETNAM 2 AIG -DIOL FORMUL AIG C12 H25 N1 O5 RESIDUE AIH 65 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 N28 C32 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET AIH 65 HETSYN AIH COMPOUND 15 HETNAM AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET HETNAM 2 AIH HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX HETNAM 3 AIH ATHIIN-6-OL FORMUL AIH C28 H31 N1 O4 S1 RESIDUE AIJ 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET AIJ 62 HETSYN AIJ COMPOUND 18 HETNAM AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1- HETNAM 2 AIJ YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL FORMUL AIJ C27 H29 N1 O4 S1 RESIDUE AIK 72 CONECT C14 3 C10 C13 H14 CONECT C10 3 C14 N9 C11 CONECT N9 3 C10 C8 H9 CONECT C8 3 N9 C6 O8 CONECT C6 3 C8 C7 N5 CONECT C7 3 C6 C3 H7 CONECT C3 3 C7 N2 C4 CONECT N2 3 C3 C1 H2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT C4 3 C3 N5 H4 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 H51 H52 H53 CONECT O8 1 C8 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C12 C13 CONECT C12 4 N12 H121 H122 H123 CONECT C13 3 C14 N12 C15 CONECT C15 3 C13 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 N21 S18 CONECT N21 2 C17 C20 CONECT C20 3 N21 C25 C19 CONECT C25 3 C20 O25 N26 CONECT O25 1 C25 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 H321 H322 H323 CONECT C31 4 N30 H311 H312 H313 CONECT C19 3 C20 C22 S18 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT S18 2 C17 C19 CONECT H14 1 C14 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H16 1 N16 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET AIK 72 HETNAM AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1 HETNAM 2 AIK -METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRR HETNAM 3 AIK OL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARB HETNAM 4 AIK OXAMIDE FORMUL AIK C25 H34 N8 O4 S1 RESIDUE AIL 39 CONECT C1 4 N2 C5 H11 H12 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 N14 H61 H62 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C13 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 S12 H111 H112 CONECT S12 2 C11 C13 CONECT C13 4 N9 S12 H131 H132 CONECT N14 3 C6 C15 HN14 CONECT C15 3 N14 O16 C21 CONECT O16 1 C15 CONECT N17 2 C18 C21 CONECT C18 3 N17 S19 H18 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 H20 CONECT C21 3 C15 N17 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN14 1 N14 CONECT H18 1 C18 CONECT H20 1 C20 END HET AIL 39 HETNAM AIL N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN- HETNAM 2 AIL 3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE FORMUL AIL C13 H18 N4 O2 S2 RESIDUE AIM 27 CONECT C01 4 C02 C06 HC11 HC12 CONECT C02 4 C01 C03 N20 HC21 CONECT C03 4 C02 C04 HC31 HC32 CONECT C04 4 C03 C05 HC41 HC42 CONECT C05 3 C04 C06 C22 CONECT C06 4 C01 C05 HC61 HC62 CONECT N20 3 C02 HN11 HN12 CONECT C22 3 C05 N23 C26 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H261 CONECT N27 3 C24 HN21 HN22 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC21 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HC41 1 C04 CONECT HC42 1 C04 CONECT HC61 1 C06 CONECT HC62 1 C06 CONECT HN11 1 N20 CONECT HN12 1 N20 CONECT H261 1 C26 CONECT HN21 1 N27 CONECT HN22 1 N27 END HET AIM 27 HETNAM AIM 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE FORMUL AIM C9 H14 N4 RESIDUE AIN 21 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C3 CONECT O2 1 C7 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O3 CONECT O3 2 C2 C8 CONECT C8 3 O3 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 H91 H92 H93 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AIN 21 HETSYN AIN ACETYLSALICYLIC ACID, ASPIRIN HETNAM AIN 2-(ACETYLOXY)BENZOIC ACID FORMUL AIN C9 H8 O4 RESIDUE AIO 47 CONECT O2 1 C9 CONECT C9 3 O2 C4 N3 CONECT C4 4 C9 C5 N2 H4 CONECT C5 4 C4 C7 C6 H5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C5 H61 H62 H63 CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 O1 C1 CONECT O1 1 C3 CONECT C1 4 C3 C2 N1 H1 CONECT C2 4 C1 H21 H22 H23 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C9 C13 C10 CONECT C13 4 N3 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 N3 C11 B H10 CONECT B 3 C10 O4 O3 CONECT O4 2 B HO4 CONECT O3 2 B HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET AIO 47 HETNAM AIO [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC A HETNAM 2 AIO CID FORMUL AIO C13 H26 B1 N3 O4 RESIDUE AIQ 32 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 S1 H91 H92 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN11 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N4 CONECT N4 3 C6 HN41 HN42 CONECT S1 2 C9 C10 CONECT C10 3 S1 N5 N6 CONECT N5 2 C10 C11 CONECT N6 3 C10 C12 HN61 CONECT C11 3 N5 C12 H111 CONECT C12 3 N6 C11 H121 CONECT H11 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN61 1 N6 CONECT H111 1 C11 CONECT H121 1 C12 END HET AIQ 32 HETNAM AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINA HETNAM 2 AIQ ZOLINE-4-ONE FORMUL AIQ C12 H12 N6 O1 S1 RESIDUE AIR 33 CONECT N1 3 C2 C5 C1' CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 HC4 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN61 HN62 CONECT C1' 4 N1 C2' O4' HC1' CONECT C2' 4 C1' C3' O2' HC2' CONECT C3' 4 C2' C4' O3' HC3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' P CONECT P 4 O5' O6 O7 O8 CONECT O6 2 P HO6 CONECT O7 2 P HO7 CONECT O8 1 P CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT HC51 1 C5' CONECT HC52 1 C5' xxCONECT HO6 1 O6 xxCONECT HO7 1 O7 END HET AIR 33 HETNAM AIR 5-AMINOIMIDAZOLE RIBONUCLEOTIDE FORMUL AIR C8 H14 N3 O7 P1 RESIDUE AIS 28 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN61 HN62 CONECT H1 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET AIS 28 HETNAM AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE FORMUL AIS C8 H13 N3 O4 RESIDUE AIT 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET AIT 62 HETSYN AIT COMPOUND 19 HETNAM AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1- HETNAM 2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL FORMUL AIT C27 H29 N1 O4 S1 RESIDUE AIU 65 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 N28 C32 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET AIU 65 HETSYN AIU COMPOUND 16 HETNAM AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET HETNAM 2 AIU HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX HETNAM 3 AIU ATHIIN-6-OL FORMUL AIU C28 H31 N1 O4 S1 RESIDUE AIX 45 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 HN1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 HN3 CONECT C4 4 C5 C3 N2 H4 CONECT C1 4 C6 H1 H1A H1B CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C6 C2 N3 H12 CONECT C13 4 N3 C14 S1 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O4 H15 CONECT C16 4 C6 H16 H16A H16B CONECT N2 3 C4 HN2 HN2A CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO1 1 O1 END HET AIX 45 HETSYN AIX AMPICILLIN (open form) HETNAM AIX (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}- HETNAM 2 AIX 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 AIX acid FORMUL AIX C16 H21 N3 O4 S1 RESIDUE AIZ 61 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT N4 2 C1 N9 CONECT C5 3 C2 N9 C10 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C12 H7 CONECT C8 3 C3 C13 H8 CONECT N9 3 N4 C5 HN9 CONECT C10 3 C5 C14 H10 CONECT C11 3 C6 C14 H11 CONECT C12 3 C7 C15 N16 CONECT C13 3 C8 C15 C17 CONECT C14 3 C10 C11 N18 CONECT C15 3 C12 C13 H15 CONECT N16 3 C12 C19 H16 CONECT C17 3 C13 O20 O35 CONECT N18 3 C14 C21 H18 CONECT C19 3 N16 C22 O23 CONECT O20 2 C17 H20 CONECT C21 3 N18 C24 C25 CONECT C22 4 C19 C26 H221 H222 CONECT O23 1 C19 CONECT C24 3 C21 C27 CL28 CONECT C25 3 C21 C29 H25 CONECT C26 4 C22 C30 H261 H262 CONECT C27 3 C24 C31 H27 CONECT CL28 1 C24 CONECT C29 3 C25 C31 H29 CONECT C30 4 C26 N32 H301 H302 CONECT C31 3 C27 C29 H31 CONECT N32 3 C30 C33 C34 CONECT C33 4 N32 H331 H332 H333 CONECT C34 4 N32 H341 H342 H343 CONECT O35 1 C17 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H20 1 O20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET AIZ 61 HETNAM AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DI HETNAM 2 AIZ METHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID FORMUL AIZ C26 H26 Cl1 N5 O3 RESIDUE AJ1 26 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 S11 CONECT C10 3 C5 C9 H10 CONECT S11 2 C9 C12 CONECT C12 3 S11 N13 N14 CONECT N13 2 C8 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 H151 H152 H153 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AJ1 26 HETNAM AJ1 N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE FORMUL AJ1 C10 H11 N3 O1 S1 RESIDUE AJ2 21 CONECT O 2 C4 H1 CONECT C4 3 O N C3 CONECT N 2 C4 C5 CONECT C5 3 N C6 C10 CONECT C6 3 C5 C2 C7 CONECT C2 3 C6 C1 C3 CONECT C1 4 C2 H2 H3 H4 CONECT C3 3 C4 C2 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C5 C9 H9 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H1 1 O END HET AJ2 21 HETNAM AJ2 4-methylquinolin-2-ol FORMUL AJ2 C10 H9 N1 O1 RESIDUE AJ3 19 CONECT S5 2 C6B HS5 CONECT C6B 3 S5 C7 H6B CONECT C7 3 C6B C8B H7 CONECT C8B 4 C7 S9 H8B1 H8B2 CONECT S9 3 C8B C10 O13 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 H121 H122 CONECT O13 1 S9 CONECT HS5 1 S5 CONECT H6B 1 C6B CONECT H7 1 C7 CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET AJ3 19 HETNAM AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL FORMUL AJ3 C6 H10 O1 S2 RESIDUE AJ4 31 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAJ CAS CONECT CAJ 3 CAM CAQ H4 CONECT CAQ 3 CAJ OAB NAL CONECT OAB 1 CAQ CONECT NAL 3 CAQ CAR H5 CONECT CAR 3 NAL CAK CAS CONECT CAK 3 CAR CAO H6 CONECT CAS 3 CAM CAR CAI CONECT CAI 3 CAS CAH H7 CONECT CAH 3 CAI CAO H8 CONECT CAO 3 CAK CAH CAP CONECT CAP 3 CAO CAG CAN CONECT CAG 3 CAP CAE H9 CONECT CAE 3 CAG CAD H10 CONECT CAD 3 CAE CAF H11 CONECT CAF 3 CAD CAN H12 CONECT CAN 3 CAP CAF FAC CONECT FAC 1 CAN CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 NAL CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAD CONECT H12 1 CAF END HET AJ4 31 HETNAM AJ4 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one FORMUL AJ4 C16 H12 F1 N1 O1 RESIDUE AJ5 45 CONECT C4 4 C3 N5 H1 H2 CONECT C6 3 C8 N5 O7 CONECT C8 3 C6 C9 C27 CONECT C10 3 C9 C11 H3 CONECT C13 3 C12 C14 H4 CONECT C15 3 C14 C16 C23 CONECT C17 4 C16 H5 H6 H7 CONECT C24 3 C12 C23 H8 CONECT C1 4 O2 H9 H10 H11 CONECT O2 2 C1 C3 CONECT C3 4 C4 O2 H12 H13 CONECT N5 3 C4 C6 H14 CONECT O7 1 C6 CONECT C9 3 C8 C10 H15 CONECT C11 3 C10 C12 C25 CONECT C12 3 C13 C24 C11 CONECT C14 3 C13 C15 H16 CONECT C16 3 C15 C17 C18 CONECT C18 3 C16 C19 H17 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C23 H18 CONECT C23 3 C15 C24 N21 CONECT C25 3 C11 CL C27 CONECT CL 1 C25 CONECT C27 3 C8 C25 H19 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C24 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N5 CONECT H15 1 C9 CONECT H16 1 C14 CONECT H17 1 C18 CONECT H18 1 N21 CONECT H19 1 C27 END HET AJ5 45 HETNAM AJ5 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihyd HETNAM 2 AJ5 roquinolin-7-yl)benzamide FORMUL AJ5 C20 H19 Cl1 N2 O3 RESIDUE AJ6 33 CONECT C4 3 C3 O5 N6 CONECT C8 3 C21 N6 C9 CONECT C10 3 C9 C11 C19 CONECT C13 3 C12 C14 H1 CONECT C17 3 C11 C16 CL CONECT C20 3 C21 C19 H2 CONECT C21 3 C8 C20 C2 CONECT C1 4 C2 H3 H4 H5 CONECT C2 3 C21 C1 C3 CONECT C3 3 C4 C2 H6 CONECT O5 1 C4 CONECT N6 3 C4 C8 H7 CONECT C9 3 C8 C10 H8 CONECT C11 3 C10 C17 C12 CONECT C12 3 C13 C11 H9 CONECT C14 3 C13 N15 C16 CONECT N15 3 C14 H10 H11 CONECT C16 3 C17 C14 H12 CONECT CL 1 C17 CONECT C19 3 C10 C20 H13 CONECT H1 1 C13 CONECT H2 1 C20 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 N6 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 N15 CONECT H11 1 N15 CONECT H12 1 C16 CONECT H13 1 C19 END HET AJ6 33 HETNAM AJ6 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one FORMUL AJ6 C16 H13 Cl1 N2 O1 RESIDUE AJ7 54 CONECT C4 3 C3 O5 N6 CONECT C8 3 N6 C9 C31 CONECT C10 3 C9 C11 C29 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 O16 N17 CONECT C21 4 C22 N20 H2 H3 CONECT C22 4 C21 O23 H4 H5 CONECT C24 4 O23 C25 H6 H7 CONECT C26 3 C14 C27 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C2 3 C1 C3 C31 CONECT C3 3 C4 C2 H12 CONECT O5 1 C4 CONECT N6 3 C4 C8 H13 CONECT C9 3 C8 C10 H14 CONECT C11 3 C10 C12 C27 CONECT C12 3 C13 C11 H15 CONECT C14 3 C13 C15 C26 CONECT O16 1 C15 CONECT N17 3 C15 C18 H16 CONECT C18 4 N17 C19 H17 H18 CONECT C19 4 C18 N20 H19 H20 CONECT N20 3 C21 C19 C25 CONECT O23 2 C22 C24 CONECT C25 4 C24 N20 H21 H22 CONECT C27 3 C26 C11 CL CONECT CL 1 C27 CONECT C29 3 C10 C30 H23 CONECT C30 3 C29 C31 H24 CONECT C31 3 C8 C2 C30 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C3 CONECT H13 1 N6 CONECT H14 1 C9 CONECT H15 1 C12 CONECT H16 1 N17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C29 CONECT H24 1 C30 END HET AJ7 54 HETNAM AJ7 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N- HETNAM 2 AJ7 [2-(morpholin-4-yl)ethyl]benzamide FORMUL AJ7 C23 H24 Cl1 N3 O3 RESIDUE AJ8 34 CONECT C4 3 C3 O5 N6 CONECT C8 3 N6 C9 C23 CONECT C10 3 C21 C9 C11 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 O16 O17 CONECT C21 3 C10 C22 H2 CONECT C22 3 C21 C23 H3 CONECT C1 4 C2 H4 H5 H6 CONECT C2 3 C1 C3 C23 CONECT C3 3 C4 C2 H7 CONECT O5 1 C4 CONECT N6 3 C4 C8 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 C19 CONECT C12 3 C13 C11 H10 CONECT C14 3 C13 C15 C18 CONECT O16 2 C15 H11 CONECT O17 1 C15 CONECT C18 3 C14 C19 H12 CONECT C19 3 C11 C18 CL CONECT CL 1 C19 CONECT C23 3 C8 C22 C2 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C22 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C3 CONECT H8 1 N6 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 O16 CONECT H12 1 C18 END HET AJ8 34 HETNAM AJ8 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)ben HETNAM 2 AJ8 zoic acid FORMUL AJ8 C17 H12 Cl1 N1 O3 RESIDUE AJA 65 CONECT O27 1 C16 CONECT C16 3 O27 O26 C10 CONECT O26 2 C16 HO26 CONECT C10 3 C16 C9 C11 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 C13 H8 CONECT C7 3 C8 C6 C2 CONECT C6 3 C7 O15 C5 CONECT O15 2 C6 HO15 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C19 C3 CONECT C19 4 C4 C25 C20 C24 CONECT C25 4 C19 H251 H252 H253 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C28 H231 H232 CONECT C28 4 C23 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C24 4 C19 H241 H242 H243 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O1 CONECT O1 2 C2 C14 CONECT C14 4 O1 C18 C17 C13 CONECT C18 4 C14 H181 H182 H183 CONECT C17 4 C14 H171 H172 H173 CONECT C13 4 C8 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C10 C12 H11 CONECT HO26 1 O26 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H5 1 C5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 END HET AJA 65 HETSYN AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA HETSYN 2 AJA 8-TETRAHYDROCANNABINOL-11-OIC ACID HETNAM AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHY HETNAM 2 AJA L-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYL HETNAM 3 AJA IC ACID FORMUL AJA C25 H36 O4 RESIDUE AJB 37 CONECT C4 3 C10 C3 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C8 S22 H6 CONECT C7 3 N16 N20 H7 CONECT C8 3 C6 C1 N17 CONECT C10 3 C4 C11 N15 CONECT C13 3 N18 N20 S23 CONECT C1 4 C8 H1 H1A H1B CONECT C2 4 N20 H2 H2A H2B CONECT C3 3 C4 C9 H3 CONECT C9 3 C5 C3 S23 CONECT C11 3 C5 C10 C14 CONECT C12 3 N17 N19 S22 CONECT C14 3 C11 N19 O21 CONECT N15 3 C10 HN15 HN1A CONECT N16 2 C7 N18 CONECT N17 2 C8 C12 CONECT N18 2 C13 N16 CONECT N19 3 C12 C14 HN19 CONECT N20 3 C7 C13 C2 CONECT O21 1 C14 CONECT S22 2 C6 C12 CONECT S23 2 C13 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN19 1 N19 END HET AJB 37 HETSYN AJB 2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N HETSYN 2 AJB -(4-methyl-thiazole-2-yl)benzamide HETNAM AJB 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1 HETNAM 2 AJB ,2,4-triazol-3-yl)sulfanyl]benzamide FORMUL AJB C14 H14 N6 O1 S2 RESIDUE AJD 32 CONECT OAA 2 CAM H15 CONECT OAB 1 CAM CONECT BRAC 1 CAN CONECT CAD 3 CAE CAN HAD CONECT CAE 3 CAD CAO HAE CONECT CAF 3 CAN CAP HAF CONECT CAG 4 CAH CAI HAG HAGA CONECT CAH 4 CAG NAK HAH HAHA CONECT CAI 4 CAG CAQ HAI HAIA CONECT CAJ 4 NAK CAQ HAJ HAJA CONECT NAK 3 CAH CAJ HNAK CONECT NAL 3 CAO CAQ HNAL CONECT CAM 3 OAA OAB CAP CONECT CAN 3BRAC CAD CAF CONECT CAO 3 CAE NAL CAP CONECT CAP 3 CAF CAM CAO CONECT CAQ 4 CAI CAJ NAL HAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK CONECT HNAL 1 NAL CONECT HAQ 1 CAQ CONECT H15 1 OAA END HET AJD 32 HETNAM AJD 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid FORMUL AJD C12 H15 Br1 N2 O2 RESIDUE AJH 57 CONECT CAP 3 CAX CAB HAP CONECT CAX 3 CAP CAO HAX CONECT CAO 3 CAX CAJ CAY CONECT CAJ 3 CAO OAW OBD CONECT OAW 2 CAJ HOAW CONECT OBD 1 CAJ CONECT CAY 3 CAO CAQ HAY CONECT CAQ 3 CAY CAB HAQ CONECT CAB 3 CAP CAQ CAA CONECT CAA 3 CAB OAN NAD CONECT OAN 1 CAA CONECT NAD 3 CAA CAR CBE CONECT CAR 4 NAD CAS HAR HARA CONECT CAS 4 CAR NAE HAS HASA CONECT CBE 4 NAD CBC HBE HBEA CONECT CBC 4 CBE CBF HBC HBCA CONECT CBF 4 CBC NAE HBF HBFA CONECT NAE 3 CAS CBF CAC CONECT CAC 3 NAE OAU CAF CONECT OAU 1 CAC CONECT CAF 4 CAC CAV HAF HAFA CONECT CAV 4 CAF NBG CAT HAV CONECT NBG 3 CAV HNBG HNBA CONECT CAT 4 CAV CAG HAT HATA CONECT CAG 3 CAT CAM CAI CONECT CAM 3 CAG CAL HAM CONECT CAL 3 CAM FBB CAK CONECT FBB 1 CAL CONECT CAK 3 CAL FBA CAH CONECT FBA 1 CAK CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAG CAH FAZ CONECT FAZ 1 CAI CONECT HAP 1 CAP CONECT HAX 1 CAX CONECT HOAW 1 OAW CONECT HAY 1 CAY CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAV 1 CAV CONECT HNBG 1 NBG CONECT HNBA 1 NBG CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAM 1 CAM CONECT HAH 1 CAH END HET AJH 57 HETNAM AJH 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]- HETNAM 2 AJH 1,4-diazepan-1-yl}carbonyl)benzoic acid FORMUL AJH C23 H24 F3 N3 O4 RESIDUE AJI 45 CONECT C1 4 C11 H1 H1A H1B CONECT C2 4 N25 H2 H2A H2B CONECT C3 3 C5 C12 H3 CONECT C4 3 C6 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 C11 S28 H9 CONECT C10 3 N20 N25 H10 CONECT C11 3 C1 C9 N21 CONECT C12 3 C3 C4 F27 CONECT C13 3 C5 C6 S29 CONECT C14 3 C7 C16 S29 CONECT C15 3 C8 N22 S30 CONECT C16 3 C14 C19 N22 CONECT C17 3 N21 N24 S28 CONECT C18 3 N23 N25 S30 CONECT C19 3 C16 N24 O26 CONECT N20 2 C10 N23 CONECT N21 2 C11 C17 CONECT N22 2 C15 C16 CONECT N23 2 C18 N20 CONECT N24 3 C17 C19 HN24 CONECT N25 3 C2 C10 C18 CONECT O26 1 C19 CONECT F27 1 C12 CONECT S28 2 C9 C17 CONECT S29 2 C13 C14 CONECT S30 2 C15 C18 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN24 1 N24 END HET AJI 45 HETSYN AJI 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)- HETSYN 2 AJI 6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carb HETSYN 3 AJI oxamide HETNAM AJI 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2- HETNAM 2 AJI yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridin HETNAM 3 AJI e-2-carboxamide FORMUL AJI C19 H15 F1 N6 O1 S3 RESIDUE AJM 44 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C5 C14 H15 CONECT C5 4 C15 C4 C6 C1 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C14 4 C15 C13 C3 H14 CONECT C13 4 C14 C16 C12 H13 CONECT C16 4 C13 C17 H161 H162 CONECT C3 4 C4 C14 N2 H3 CONECT N2 3 C3 C17 C2 CONECT C17 4 C16 N2 O2 H17 CONECT O2 2 C17 HO2 CONECT C2 4 N2 C12 C1 H2 CONECT C12 4 C13 C2 H121 H122 CONECT C1 4 C5 C2 N1 H1 CONECT N1 3 C11 C1 C18 CONECT C18 4 N1 H181 H182 H183 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H17 1 C17 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET AJM 44 HETNAM AJM AJMALINE FORMUL AJM C18 H22 N2 O2 RESIDUE AJZ 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAQ CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 SAO CONECT C6 3 N1 C5 NAV CONECT OAA 2 CAP HOAA CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF SAO HAC CONECT CAD 3 CAB CAP HAD CONECT CAE 3 CAB CAQ HAE CONECT CAF 3 C4 CAC HAF CONECT CAG 3 CAP CAQ HAG CONECT CAH 4 CAJ OAN HAH HAHA CONECT CAI 4 CAK OAN HAI HAIA CONECT CAJ 4 CAH NAV HAJ HAJA CONECT CAK 4 CAI NAV HAK HAKA CONECT OAN 2 CAH CAI CONECT SAO 2 C5 CAC CONECT CAP 3 OAA CAD CAG CONECT CAQ 3 C2 CAE CAG CONECT NAV 3 C6 CAJ CAK CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET AJZ 37 HETNAM AJZ 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol FORMUL AJZ C16 H15 N3 O2 S1 RESIDUE AK1 46 CONECT C31 3 C27 N30 H31 CONECT C27 3 C31 C12 S28 CONECT C23 4 F26 F24 F25 C18 CONECT C17 3 C15 C18 H17 CONECT C20 3 C19 C21 H20 CONECT C15 3 C17 C21 N22 CONECT C12 4 C27 C11 H12 H12A CONECT C14 3 N22 N13 O16 CONECT C11 4 C12 N10 H11 H11A CONECT C9 3 C4 N10 N8 CONECT C7 3 N6 N8 H7 CONECT C4 3 C9 C3 S5 CONECT C3 3 C4 C2 N6 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S5 H1 CONECT F26 1 C23 CONECT N30 2 C31 C29 CONECT C29 3 N30 S28 N13 CONECT S28 2 C27 C29 CONECT N6 2 C7 C3 CONECT N10 3 C11 C9 HN10 CONECT N8 2 C9 C7 CONECT S5 2 C4 C1 CONECT F24 1 C23 CONECT F25 1 C23 CONECT C18 3 C23 C17 C19 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C15 H21 CONECT N22 3 C15 C14 HN22 CONECT N13 3 C14 C29 HN13 CONECT O16 1 C14 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN10 1 N10 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN13 1 N13 END HET AK1 46 HETNAM AK1 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-th HETNAM 2 AK1 iazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL AK1 C19 H15 F3 N6 O1 S2 RESIDUE AK2 43 CONECT C27 3 C26 C22 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 CL28 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C27 C23 N20 CONECT C17 3 C13 N16 H17 CONECT C15 3 N18 N16 S14 CONECT C12 4 C13 C11 H12 H12A CONECT C13 3 C17 C12 S14 CONECT C11 4 C12 N10 H11 H11A CONECT C9 3 C8 C2 H9 CONECT C8 3 C9 S7 H8 CONECT C4 3 N5 N3 H4 CONECT C6 3 C1 N10 N5 CONECT C2 3 C9 C1 N3 CONECT C1 3 C6 C2 S7 CONECT CL28 1 C24 CONECT C25 3 C26 C24 H25 CONECT N20 3 C22 C19 HN20 CONECT C19 3 N20 O21 N18 CONECT O21 1 C19 CONECT N18 3 C15 C19 HN18 CONECT N16 2 C17 C15 CONECT S14 2 C15 C13 CONECT N10 3 C11 C6 HN10 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT S7 2 C8 C1 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H25 1 C25 CONECT HN20 1 N20 CONECT HN18 1 N18 CONECT HN10 1 N10 END HET AK2 43 HETNAM AK2 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-yl HETNAM 2 AK2 amino)ethyl]-1,3-thiazol-2-yl}urea FORMUL AK2 C18 H15 Cl1 N6 O1 S2 RESIDUE AK3 49 CONECT C31 3 C15 N30 H31 CONECT N29 3 C14 C32 N30 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 C25 CONECT C22 3 C23 C21 H22 CONECT C17 3 N16 N18 H17 CONECT C20 3 C21 C19 H20 CONECT C15 3 C31 C14 N16 CONECT C13 3 C14 N18 N1 CONECT C14 3 N29 C15 C13 CONECT C10 3 N11 O12 N9 CONECT C8 3 N7 S5 N9 CONECT C4 3 C6 C3 S5 CONECT C6 3 C4 N7 H6 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 N1 H2 H2A CONECT F28 1 C25 CONECT N7 2 C8 C6 CONECT S5 2 C8 C4 CONECT C32 4 N29 H32 H32A H32B CONECT N30 2 C31 N29 CONECT N16 2 C17 C15 CONECT N18 2 C17 C13 CONECT N1 3 C13 C2 HN1 CONECT C25 4 C23 F28 F26 F27 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C21 3 C22 C20 H21 CONECT C19 3 C24 C20 N11 CONECT N11 3 C10 C19 HN11 CONECT O12 1 C10 CONECT N9 3 C10 C8 HN9 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HN1 1 N1 CONECT H21 1 C21 CONECT HN11 1 N11 CONECT HN9 1 N9 END HET AK3 49 HETNAM AK3 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)ami HETNAM 2 AK3 no]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)pheny HETNAM 3 AK3 l]urea FORMUL AK3 C19 H17 F3 N8 O1 S1 RESIDUE AK4 49 CONECT C30 3 O32 O31 C29 CONECT C28 3 C15 N27 H28 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 CL25 CONECT C22 3 C23 C21 H22 CONECT C17 3 N18 N16 H17 CONECT C20 3 C19 C21 H20 CONECT C15 3 C28 C14 N16 CONECT C13 3 C14 N18 N1 CONECT C14 3 C15 C13 N26 CONECT C10 3 N9 O12 N11 CONECT C8 3 S5 N7 N9 CONECT C4 3 C6 C3 S5 CONECT C6 3 C4 N7 H6 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 N1 H2 H2A CONECT O32 2 C30 HO32 CONECT O31 1 C30 CONECT C29 4 C30 N26 H29 H29A CONECT N26 3 C14 C29 N27 CONECT N27 2 C28 N26 CONECT N18 2 C17 C13 CONECT N16 2 C17 C15 CONECT N1 3 C13 C2 HN1 CONECT S5 2 C8 C4 CONECT N7 2 C8 C6 CONECT N9 3 C10 C8 HN9 CONECT O12 1 C10 CONECT N11 3 C10 C19 HN11 CONECT C19 3 C24 C20 N11 CONECT CL25 1 C23 CONECT C21 3 C22 C20 H21 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO32 1 O32 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN1 1 N1 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT H21 1 C21 END HET AK4 49 HETNAM AK4 (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazo HETNAM 2 AK4 l-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)ac HETNAM 3 AK4 etic acid FORMUL AK4 C19 H17 Cl1 N8 O3 S1 RESIDUE AK5 51 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 C25 H24 CONECT C23 3 C28 C24 N22 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT O19 2 C18 C29 CONECT C20 3 C15 O21 N22 CONECT C15 3 C16 C20 C14 CONECT C13 3 C14 N11 C18 CONECT C14 3 C15 C13 H14 CONECT C9 3 N8 N10 H9 CONECT C7 3 C6 N31 N8 CONECT C5 3 C6 N10 S4 CONECT C6 3 C7 C5 BR30 CONECT C3 3 C1 O12 N11 CONECT C2 4 C1 S4 H2 H2A CONECT C1 4 C3 C2 H1 H1A CONECT BR30 1 C6 CONECT N31 3 C7 HN31 HN3A CONECT N8 2 C9 C7 CONECT N10 2 C9 C5 CONECT S4 2 C5 C2 CONECT O12 1 C3 CONECT N11 3 C13 C3 HN11 CONECT C18 3 C17 O19 C13 CONECT C29 4 O19 H29 H29A H29B CONECT O21 1 C20 CONECT N22 3 C23 C20 HN22 CONECT C25 3 C26 C24 H25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN31 1 N31 CONECT HN3A 1 N31 CONECT HN11 1 N11 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN22 1 N22 CONECT H25 1 C25 END HET AK5 51 HETNAM AK5 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoy HETNAM 2 AK5 l}amino)-4-methoxy-N-phenylbenzamide FORMUL AK5 C21 H20 Br1 N5 O3 S1 RESIDUE AK6 57 CONECT C30 3 C25 C29 H30 CONECT C28 3 C29 N31 N27 CONECT C26 3 C25 N27 H26 CONECT C24 4 S4 C25 H24 H24A CONECT C23 4 O13 H23 H23A H23B CONECT C22 3 C17 C21 H22 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H20 CONECT C12 3 C11 C7 O13 CONECT C14 3 C9 O15 N16 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 N5 CONECT C3 3 C1 N5 O6 CONECT C2 4 C1 S4 H2 H2A CONECT C1 4 C3 C2 H1 H1A CONECT O15 1 C14 CONECT N16 3 C17 C14 HN16 CONECT C21 3 C22 C20 H21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT O13 2 C23 C12 CONECT N5 3 C7 C3 HN5 CONECT O6 1 C3 CONECT S4 2 C24 C2 CONECT C25 3 C30 C26 C24 CONECT C29 3 C30 C28 C33 CONECT C33 3 C29 C32 H33 CONECT C32 3 C33 N31 H32 CONECT N31 3 C28 C32 HN31 CONECT N27 2 C28 C26 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN16 1 N16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT H33 1 C33 CONECT H32 1 C32 CONECT HN31 1 N31 END HET AK6 57 HETNAM AK6 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-y HETNAM 2 AK6 lmethyl)sulfanyl]propanoyl}amino)benzamide FORMUL AK6 C25 H24 N4 O3 S1 RESIDUE AK7 45 CONECT N29 3 C2 HN29 HN2A CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C16 3 O18 N15 N17 CONECT O18 1 C16 CONECT C20 3 C19 C21 H20 CONECT C12 3 N13 S11 N15 CONECT C14 3 C10 N13 H14 CONECT C10 3 C14 C9 S11 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 N7 H8 H8A CONECT C4 3 N5 N3 H4 CONECT C6 3 C1 N5 N7 CONECT C2 3 N29 C1 N3 CONECT C1 3 C6 C2 BR30 CONECT BR30 1 C1 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT N7 3 C8 C6 HN7 CONECT N13 2 C12 C14 CONECT S11 2 C12 C10 CONECT N15 3 C16 C12 HN15 CONECT N17 3 C16 C19 HN17 CONECT C19 3 C24 C20 N17 CONECT C21 3 C22 C20 C25 CONECT C25 4 C21 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN15 1 N15 CONECT HN17 1 N17 END HET AK7 45 HETNAM AK7 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1, HETNAM 2 AK7 3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea FORMUL AK7 C17 H15 Br1 F3 N7 O1 S1 RESIDUE AK8 57 CONECT N1 2 C1 C2 CONECT N3 2 C8 C9 CONECT C4 3 N2 C3 H4 CONECT C5 3 C6 C2 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 H8 CONECT C10 4 N4 H10 H10A H10B CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C17 4 C16 H17 H17A H17B CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT N4 3 C10 C1 HN4 CONECT C1 3 N1 N4 N2 CONECT N2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 N1 C5 C3 CONECT C9 3 N3 C5 O1 CONECT O1 2 C9 C11 CONECT C11 3 O1 C16 C12 CONECT C16 3 C15 C17 C11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 N5 CONECT N5 3 C14 C18 HN5 CONECT C18 3 N5 O2 N6 CONECT O2 1 C18 CONECT N6 3 C18 C19 HN6 CONECT C19 3 C20 C24 N6 CONECT C23 3 C22 C24 C25 CONECT C25 4 C23 F2 F3 F1 CONECT F2 1 C25 CONECT F3 1 C25 CONECT F1 1 C25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT HN6 1 N6 END HET AK8 57 HETNAM AK8 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi HETNAM 2 AK8 n-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea FORMUL AK8 C25 H21 F3 N6 O2 RESIDUE AKA 105 CONECT O15 1 C42 CONECT C42 3 O15 C40 C39 CONECT C40 4 C42 C38 H401 H402 CONECT C38 4 C40 C37 H381 H382 CONECT C39 4 C42 C41 O14 H39 CONECT C41 4 C39 H411 H412 H413 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 C33 H35 CONECT C34 4 C35 C36 O11 H34 CONECT C36 4 C34 H361 H362 H363 CONECT O11 2 C34 C31 CONECT C33 4 C35 O12 C32 H33 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 O11 C32 O4' H31 CONECT O4' 2 C31 C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C5' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' C7' CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' O7 H1' CONECT O7 2 C1' C7 CONECT C7 4 O7 C8 C20 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C13 C10 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C10 C11 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 O3 C15 CONECT O3 1 C12 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C15 C5 C4 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H33 1 C33 CONECT H12 1 O12 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H3' 1 C3' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 END HET AKA 105 HETSYN AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5 HETSYN 2 AKA -OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOX HETSYN 3 AKA Y]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TR HETSYN 4 AKA IHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE HETNAM AKA 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA) FORMUL AKA C40 H51 N1 O13 RESIDUE AKB 15 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N4 H21 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 H41 H42 H43 CONECT O3 1 C3 CONECT N4 3 C2 HN41 HN42 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AKB 15 HETNAM AKB 2-AMINO-3-KETOBUTYRIC ACID FORMUL AKB C4 H7 N1 O3 RESIDUE AKC 85 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 H081 H082 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 O49 H20 CONECT C22 4 C20 C23 N50 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H29 CONECT C30 3 N29 C35 H30 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C44 4 O01 C45 H441 H442 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT O49 2 C20 C51 CONECT N50 3 C22 C51 H50 CONECT C51 3 O49 N50 O52 CONECT O52 1 C51 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H50 1 N50 END HET AKC 85 HETSYN AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R, HETSYN 2 AKC 8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL- HETSYN 3 AKC 8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT HETSYN 4 AKC AN-2-YLCARBAMATE HETNAM AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3 HETNAM 2 AKC A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-B HETNAM 3 AKC ENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDR HETNAM 4 AKC OXYPROPYLCARBAMATE FORMUL AKC C36 H39 N3 O7 RESIDUE AKD 31 CONECT OAA 1 CAM CONECT OAB 1 CAM CONECT BRAC 1 CAN CONECT CAD 3 CAE CAN HAD CONECT CAE 3 CAD CAO HAE CONECT CAF 3 CAN CAP HAF CONECT CAG 4 CAH CAI HAG HAGA CONECT CAH 4 CAG NAK HAH HAHA CONECT CAI 4 CAG CAQ HAI HAIA CONECT CAJ 4 NAK CAQ HAJ HAJA CONECT NAK 3 CAH CAJ HNAK CONECT NAL 3 CAO CAQ HNAL CONECT CAM 3 OAA OAB CAP CONECT CAN 3BRAC CAD CAF CONECT CAO 3 CAE NAL CAP CONECT CAP 3 CAF CAM CAO CONECT CAQ 4 CAI CAJ NAL HAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK CONECT HNAL 1 NAL CONECT HAQ 1 CAQ END HET AKD 31 HETNAM AKD 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate FORMUL AKD C12 H14 Br1 N2 O2 1- RESIDUE AKE 58 CONECT O01 1 C02 CONECT C02 3 O01 C03 C30 CONECT C03 3 C02 C04 C08 CONECT C04 3 C03 C05 H1 CONECT C05 3 C04 C06 H2 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 3 C03 C07 C09 CONECT C09 3 C08 O10 C11 CONECT O10 1 C09 CONECT C11 3 C09 C12 C30 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 H5 CONECT C14 4 N13 C15 H6 H7 CONECT C15 4 C14 N16 H8 H9 CONECT N16 3 C15 C17 H10 CONECT C17 4 N16 C18 H12 H13 CONECT C18 4 C17 O19 H14 H15 CONECT O19 2 C18 H16 CONECT C20 3 C12 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 N23 C30 CONECT N23 3 C22 C24 H19 CONECT C24 4 N23 C25 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 C27 H24 CONECT C27 4 N26 C28 H26 H27 CONECT C28 4 C27 O29 H28 H29 CONECT O29 2 C28 H30 CONECT C30 3 C02 C11 C22 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 N23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 O29 END HET AKE 58 HETSYN AKE ametantrone HETNAM AKE 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracen HETNAM 2 AKE e-9,10-dione FORMUL AKE C22 H28 N4 O4 RESIDUE AKG 16 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O5 C3 CONECT O5 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET AKG 16 HETNAM AKG 2-OXOGLUTARIC ACID FORMUL AKG C5 H6 O5 RESIDUE AKH 18 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 O3 H2 CONECT C7 3 C6 C8 H7A CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 C4 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 H11 CONECT C4 3 C5 C9 O3 CONECT O12 1 C10 CONECT O3 2 C2 C4 CONECT H6 1 C6 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C8 CONECT H11 1 O11 END HET AKH 18 HETNAM AKH 1-BENZOFURAN-7-CARBOXYLIC ACID FORMUL AKH C9 H6 O3 RESIDUE AKI 67 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBN CONECT C5 3 C4 C6 CAG CONECT C6 3 N1 C5 OAI CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD CAG CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE HAF CONECT CAG 3 C5 CAC CAH CONECT CAH 3 CAG OAI CAL CONECT OAI 2 C6 CAH CONECT CAL 3 CAH CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT CAV 4 CAW NBN HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY CBC CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB NBD CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CAX CBB HBC CONECT NBD 3 CBA CBE HNBD CONECT CBE 3 NBD NBF OBM CONECT NBF 3 CBE CBG HNBF CONECT CBG 3 NBF CBH CBL CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBG CBK HBL CONECT OBM 1 CBE CONECT NBN 3 C4 CAV HNBN CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HNBD 1 NBD CONECT HNBF 1 NBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HNBN 1 NBN END HET AKI 67 HETNAM AKI 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]e HETNAM 2 AKI thyl}phenyl)-3-phenylurea FORMUL AKI C33 H27 N5 O2 RESIDUE AKK 11 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 3 CA CC HB1 CONECT CC 3 CB ND HC1 CONECT ND 3 CC HND1 HND2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HND1 1 ND CONECT HB1 1 CB CONECT HC1 1 CC CONECT HND2 1 ND END HET AKK 11 HETNAM AKK (1Z)-prop-1-en-1-amine FORMUL AKK C3 H7 N1 RESIDUE AKL 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG HD2 CONECT OD1 1 CG CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C CL1 HM1 HM2 CONECT CL1 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HM1 1 CM CONECT HM2 1 CM END HET AKL 18 HETSYN AKL ASPARTIC ACID CHLOROMETHYL KETONE HETNAM AKL 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID FORMUL AKL C5 H8 Cl1 N1 O3 RESIDUE AKM 65 CONECT O2P 2 P H1 CONECT P 4 O2P O1P OPP O5' CONECT O1P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O1 O4P CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C3M N3 C4 CONECT C3M 4 C3 H5 H6 H7 CONECT N3 3 C3 H8 H9 CONECT C4 4 C3 O4A O4B C5 CONECT O4A 2 C4 H11 CONECT O4B 2 C4 H12 CONECT C5 4 C4 C6 O5 H13 CONECT C6 4 C5 H14 H15 H16 CONECT O5 2 C1 C5 CONECT O4P 2 P2 H17 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H18 H19 CONECT C4' 4 C5' C3' O4' H20 CONECT C3' 4 C4' O3' C2' H21 CONECT O3' 2 C3' H22 CONECT C2' 4 C3' C1' H23 H24 CONECT C1' 4 C2' O4' N11 H25 CONECT O4' 2 C4' C1' CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H26 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H27 H28 H29 CONECT C61 3 N11 C51 H30 CONECT H1 1 O2P CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3M CONECT H6 1 C3M CONECT H7 1 C3M CONECT H8 1 N3 CONECT H9 1 N3 CONECT H11 1 O4A CONECT H12 1 O4B CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C6 xxCONECT H17 1 O4P CONECT H18 1 C5' CONECT H19 1 C5' CONECT H20 1 C4' CONECT H21 1 C3' CONECT H22 1 O3' CONECT H23 1 C2' CONECT H24 1 C2' CONECT H25 1 C1' CONECT H26 1 N31 CONECT H27 1 C5A CONECT H28 1 C5A CONECT H29 1 C5A CONECT H30 1 C61 END HET AKM 65 HETSYN AKM dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose ( HETSYN 2 AKM hydrated at C4) HETNAM AKM [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan HETNAM 2 AKM -2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)p HETNAM 3 AKM yrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl- HETNAM 4 AKM phosphoryl] hydrogen phosphate FORMUL AKM C17 H29 N3 O14 P2 RESIDUE AKN 83 CONECT C1 4 O2 C3 O8 H1 CONECT O2 2 C1 C16 CONECT C3 4 C1 C4 O32 H3 CONECT C4 4 C3 C5 O33 H4 CONECT C5 4 C4 O6 C7 H5 CONECT O6 2 C5 HO6 CONECT C7 4 C5 O8 C9 H7 CONECT O8 2 C1 C7 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT C11 4 N12 C13 C19 H11 CONECT N12 3 C11 C35 HN12 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 N15 C16 H14 CONECT N15 3 C14 H151 H152 CONECT C16 4 O2 C14 C17 H16 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C11 C17 O20 H19 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 O29 H21 CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C22 HO23 CONECT C24 4 C22 N25 C26 H24 CONECT N25 3 C24 H251 H252 CONECT C26 4 C24 O27 C28 H26 CONECT O27 2 C26 HO27 CONECT C28 4 C26 O29 C30 H28 CONECT O29 2 C21 C28 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 HO31 CONECT O32 2 C3 HO32 CONECT O33 2 C4 HO33 CONECT N34 3 C39 H341 H342 CONECT C35 3 N12 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 O40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT O40 2 C37 HO40 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO40 1 O40 END HET AKN 83 HETSYN AKN AMIKACIN HETNAM AKN (2R)-4-AMINO-N-{(1R,2S,3S,4R,5S)-5-AMINO-2-[(3-AMINO-3- HETNAM 2 AKN DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-4-[(6-AMINO-6-DEOXY-A HETNAM 3 AKN LPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDRO HETNAM 4 AKN XYBUTANAMIDE FORMUL AKN C22 H43 N5 O13 RESIDUE AKP 122 CONECT C1 4 C2 C3 N7 H1 CONECT C2 4 C1 O1 C11 O15 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 H31A H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 H51 H52 CONECT N1 3 C6 C11 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C10 C39 CONECT O3 2 C7 HO3 CONECT C10 3 C9 C38 H10 CONECT C11 3 C2 N1 O5 CONECT O5 1 C11 CONECT C12 3 N3 C37 H12 CONECT N3 2 C12 C13 CONECT C13 3 N3 C14 H13 CONECT C14 3 C13 C15 N2 CONECT C15 3 C14 O9 N4 CONECT O9 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C18 H16 CONECT C17 3 C16 O12 N5 CONECT O12 1 C17 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C28 C29 H19 CONECT N5 3 C17 C20 HN5 CONECT C20 4 N5 C21 C22 H20 CONECT C21 3 C20 O13 N6 CONECT O13 1 C21 CONECT C22 4 C20 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 C30 H241 H242 CONECT N6 3 C21 C25 HN6 CONECT C25 4 N6 C26 C27 H25 CONECT C26 3 C25 O14 N7 CONECT O14 1 C26 CONECT C27 4 C25 C31 H271 H272 CONECT N7 3 C1 C26 HN7 CONECT C28 4 C19 H281 H282 H283 CONECT C29 4 C19 H291 H292 H293 CONECT C30 4 C24 H301 H302 H303 CONECT C31 4 C27 C32 C33 H31 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 C31 C35 H331 H332 CONECT C34 4 C32 C36 H341 H342 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C34 C35 H361 H362 CONECT C37 3 C12 N2 H37 CONECT N2 2 C14 C37 CONECT C39 3 C9 C41 H39 CONECT C38 3 C10 C40 H38 CONECT C40 3 C38 C41 O6 CONECT C41 3 C39 C40 H41 CONECT O6 2 C40 P1 CONECT P1 4 O6 O8 O10 O7 CONECT O8 1 P1 CONECT O10 2 P1 H2 CONECT O7 2 P1 HO7 CONECT O15 2 C2 H15 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H2 1 O10 xxCONECT HO7 1 O7 CONECT H15 1 O15 END HET AKP 122 HETNAM AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1- HETNAM 2 AKP CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHY HETNAM 3 AKP DROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE FORMUL AKP C41 H60 N7 O13 P1 RESIDUE AKR 9 CONECT CA 3 CB C HA1 CONECT CB 3 CA HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET AKR 9 HETNAM AKR ACRYLIC ACID FORMUL AKR C3 H4 O2 RESIDUE AKT 70 CONECT O12 1 C12 CONECT C12 3 O12 C15 C18 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C16 3 C15 C4 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C16 O5 C17 CONECT O5 1 C5 CONECT C18 3 C12 C17 C11 CONECT C17 3 C5 C18 C6 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C11 3 C18 C19 H11 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C9 H101 H102 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C8' C7' CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET AKT 70 HETSYN AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN HETSYN 2 AKT -2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO HETSYN 3 AKT -NAPHTHACENE-5,12-DIONE HETNAM AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT) FORMUL AKT C28 H33 N1 O8 RESIDUE AKV 52 CONECT O20 1 C5 CONECT C5 3 O20 C17 C16 CONECT C17 3 C5 C6 C18 CONECT C6 3 C17 O21 C20 CONECT O21 2 C6 H21 CONECT C16 3 C5 C4 C21 CONECT C4 3 C16 O19 C3 CONECT O19 2 C4 H19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C21 H1 CONECT C21 3 C16 C1 C12 CONECT C12 3 C21 O18 C18 CONECT O18 1 C12 CONECT C18 3 C17 C12 C11 CONECT C11 3 C18 C19 H11 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C14 H101 H102 CONECT C14 3 C10 O16 O17 CONECT O16 2 C14 C15 CONECT C15 4 O16 H151 H152 H153 CONECT O17 1 C14 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 O22 C8 H7 CONECT O22 2 C7 H22 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O23 C13 H9 CONECT O23 2 C9 H23 CONECT C13 4 C9 C22 H131 H132 CONECT C22 4 C13 H221 H222 H223 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H22 1 O22 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H23 1 O23 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AKV 52 HETSYN AKV DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) HETNAM AKV {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY- HETNAM 2 AKV 2-ANTHRYL}ACETATE FORMUL AKV C22 H22 O8 RESIDUE AKY 111 CONECT O15 1 C42 CONECT C42 3 O15 C40 C39 CONECT C40 4 C42 C38 H401 H402 CONECT C38 4 C40 C37 H381 H382 CONECT C39 4 C42 C41 O14 H39 CONECT C41 4 C39 H411 H412 H413 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 C33 H35 CONECT C34 4 C35 C36 O11 H34 CONECT C36 4 C34 H361 H362 H363 CONECT O11 2 C34 C31 CONECT C33 4 C35 O12 C32 H33 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 O11 C32 O18 H31 CONECT O7 2 C7 C45 CONECT C7 4 O7 C8 C20 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C13 C10 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C10 C11 CONECT C10 4 C9 C19 C43 H10 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 O3 C15 CONECT O3 1 C12 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C15 C5 C4 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT O18 2 C31 C48 CONECT C45 4 O7 O19 C46 H45 CONECT C43 3 C10 O16 O17 CONECT O16 1 C43 CONECT O17 2 C43 C44 CONECT C44 4 O17 H441 H442 H443 CONECT O19 2 C45 C49 CONECT C47 4 N11 C46 C48 H47 CONECT N11 3 C47 C52 C51 CONECT C52 4 N11 H521 H522 H523 CONECT C51 4 N11 H511 H512 H513 CONECT C46 4 C45 C47 H461 H462 CONECT C48 4 O18 C47 C49 H48 CONECT C49 4 O19 C48 C50 H49 CONECT C50 4 C49 H501 H502 H503 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO9 1 O9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H12 1 O12 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET AKY 111 HETSYN AKY ACLACINOMYCIN Y HETNAM AKY METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[ HETNAM 2 AKY 2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5 HETNAM 3 AKY -OXOTETRAHYDRO-2H-PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSY HETNAM 4 AKY L}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4, HETNAM 5 AKY 6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE FORMUL AKY C42 H53 N1 O15 RESIDUE AKZ 18 CONECT C 4 O CA H1 OXT CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HO 1 O CONECT H1 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET AKZ 18 HETNAM AKZ (3S)-3-amino-4,4-dihydroxybutanoic acid FORMUL AKZ C4 H9 N1 O4 RESIDUE AL 1 END HET AL 1 HETNAM AL ALUMINUM ION FORMUL AL Al1 3+ RESIDUE AL0 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB OD1 ND2 CONECT OD1 2 NG HD1 CONECT ND2 2 NG OE CONECT OE 1 ND2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET AL0 17 HETSYN AL0 L-ALANOSINE HETNAM AL0 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE FORMUL AL0 C3 H7 N3 O4 RESIDUE AL1 37 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 H101 H102 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H18 1 C18 END HET AL1 37 HETSYN AL1 AL7182 HETNAM AL1 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2- HETNAM 2 AL1 THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL1 C13 H14 N2 O5 S3 RESIDUE AL2 38 CONECT C3 3 S1 C4 S2 CONECT O5 2 C10 HO5 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 O5 C9 C5 H10 CONECT C11 3 C12 C16 N8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O6 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT O6 2 C14 C17 CONECT C17 4 O6 H171 H172 H173 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL2 38 HETSYN AL2 AL5424 HETNAM AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2 HETNAM 2 AL2 -E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL2 C13 H14 N2 O6 S3 RESIDUE AL3 34 CONECT C3 3 S1 C4 S2 CONECT O5 2 C10 HO5 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 O5 C9 C5 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT S16 2 C12 C15 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 END HET AL3 34 HETSYN AL3 AL5300 HETNAM AL3 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2- HETNAM 2 AL3 E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL3 C11 H12 N2 O5 S4 RESIDUE AL4 41 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 O13 H141 H142 H143 CONECT C16 4 N15 C17 H161 H162 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT N15 3 C10 C16 HNF CONECT O13 2 C12 C14 CONECT C17 4 C16 H171 H172 H173 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL4 41 HETSYN AL4 AL4623 HETNAM AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIE HETNAM 2 AL4 NO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL4 C11 H19 N3 O5 S3 RESIDUE AL5 35 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C13 H161 H162 H163 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O2A O1A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET AL5 35 HETSYN AL5 AL5917 HETNAM AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZY HETNAM 2 AL5 LAMIDE) FORMUL AL5 C12 H14 N2 O4 S3 RESIDUE AL6 35 CONECT C3 3 S1 C4 S2 CONECT O5 2 C15 C17 CONECT C9 3 C10 N8 H9 CONECT C10 3 C9 C5 H10 CONECT C11 3 C12 C16 N8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O5 C14 C16 CONECT C16 3 C11 C15 H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT C17 4 O5 H171 H172 H173 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL6 35 HETSYN AL6 AL6528 HETNAM AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SU HETNAM 2 AL6 LFINAMIDE-1,1-DIOXIDE FORMUL AL6 C13 H12 N2 O5 S3 RESIDUE AL7 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 H161 H162 H163 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N15 3 C10 C16 HNF CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H18 1 C18 END HET AL7 42 HETSYN AL7 AL7099A HETNAM AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH HETNAM 2 AL7 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL7 C14 H17 N3 O5 S3 RESIDUE AL8 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 H161 H162 H163 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N15 3 C10 C16 HNF CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H18 1 C18 END HET AL8 42 HETSYN AL8 AL7089A HETNAM AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH HETNAM 2 AL8 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL8 C14 H17 N3 O5 S3 RESIDUE AL9 36 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O2A O1A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT O16 2 C13 C17 CONECT C17 4 O16 H171 H172 H173 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL9 36 HETSYN AL9 AL5927 HETNAM AL9 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE FORMUL AL9 C12 H14 N2 O5 S3 RESIDUE ALA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALA 13 HETNAM ALA ALANINE FORMUL ALA C3 H7 N1 O2 RESIDUE ALB 126 CONECT C1 3 C19 N3 O1 CONECT C2 3 C7 N1 O2 CONECT C3 3 C18 N4 O3 CONECT C4 3 C8 N2 O4 CONECT C5 3 C20 N5 O5 CONECT C6 4 C9 C21 N1 H6 CONECT C7 4 C2 C10 N2 H7 CONECT C8 4 C4 C11 N12 H8 CONECT C9 4 C6 C12 H92 H91 CONECT C10 4 C7 C13 H102 H101 CONECT C11 4 C8 C14 H112 H111 CONECT C12 4 C9 C15 H122 H121 CONECT C13 4 C10 C16 H132 H131 CONECT C14 4 C11 C17 H142 H141 CONECT C15 4 C12 N3 H152 H151 CONECT C16 4 C13 N4 H162 H161 CONECT C17 4 C14 N5 H172 H171 CONECT C18 4 C3 H183 H182 H181 CONECT C19 4 C1 H193 H192 H191 CONECT C20 4 C5 H203 H202 H201 CONECT C21 3 C6 N6 O9 CONECT C22 4 C23 C24 N6 H22 CONECT C23 4 C22 O10 H232 H231 CONECT C24 3 C22 N7 O11 CONECT C25 4 C26 C27 N7 H25 CONECT C26 3 C25 O12 O13 CONECT C27 4 C25 C31 O14 H27 CONECT C28 4 C29 C31 O18 H28 CONECT C29 4 C28 C30 O17 H29 CONECT C30 4 C29 S N9 H30 CONECT C31 4 C27 C28 S H31 CONECT C32 3 N8 N9 O15 CONECT C33 3 C35 N9 H33 CONECT C34 3 C35 N8 N11 CONECT C35 3 C33 C34 H35 CONECT C36 4 N8 H363 H362 H361 CONECT C37 3 N10 N11 O16 CONECT S 2 C30 C31 CONECT N1 3 C2 C6 H1 CONECT N2 3 C4 C7 H2 CONECT N3 3 C1 C15 O6 CONECT N4 3 C3 C16 O7 CONECT N5 3 C5 C17 O8 CONECT N6 3 C21 C22 H6N CONECT N7 3 C24 C25 H7N1 CONECT N8 3 C32 C34 C36 CONECT N9 3 C30 C32 C33 CONECT N10 3 C37 H1N3 H1N2 CONECT N11 2 C34 C37 CONECT N12 3 C8 H1N4 H1N5 CONECT O1 2 C1 FE CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 2 C5 FE CONECT O6 2 FE N3 CONECT O7 2 FE N4 CONECT O8 2 FE N5 CONECT O9 1 C21 CONECT O10 2 C23 H10 CONECT O11 1 C24 CONECT O12 2 C26 H12 CONECT O13 1 C26 CONECT O14 2 C27 H14 CONECT O15 1 C32 CONECT O16 1 C37 CONECT O17 2 C29 H17 CONECT O18 2 C28 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H22 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H6N 1 N6 CONECT H7N1 1 N7 CONECT H1N3 1 N10 CONECT H1N2 1 N10 CONECT H1N4 1 N12 CONECT H1N5 1 N12 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H17 1 O17 CONECT H18 1 O18 END HET ALB 126 HETNAM ALB DELTA-2-ALBOMYCIN A1 FORMUL ALB C37 H57 Fe1 N12 O18 S1 RESIDUE ALC 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE2 CE1 HZ3 HZ2 CONECT CE1 4 CZ CD1 HE13 HE12 CONECT CD1 4 CG CE1 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ3 1 CZ CONECT HZ2 1 CZ CONECT HE13 1 CE1 CONECT HE12 1 CE1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ALC 29 HETNAM ALC 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID FORMUL ALC C9 H17 N1 O2 RESIDUE ALD 77 CONECT C9 3 O31 O8 N10 CONECT O31 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C30 H11 CONECT C12 3 C11 O32 N13 CONECT O32 1 C12 CONECT C30 4 C11 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 O34 N16 CONECT O34 1 C15 CONECT C24 4 C14 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT N16 3 C15 C17 HNG CONECT C17 4 N16 C22 C18 H17 CONECT C22 4 C17 O33 H221 H222 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT O33 2 C22 HOX CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HND 1 N13 CONECT H14 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HNG 1 N16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOX 1 O33 END HET ALD 77 HETNAM ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-me HETNAM 2 ALD thylpentan-2-yl]-L-leucinamide FORMUL ALD C26 H43 N3 O5 RESIDUE ALE 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C3 H1 CONECT O2 2 C4 HA CONECT O3 2 C7 H3 CONECT C9 4 N1 H91C H92C H93C CONECT N1 3 C9 C8 HB CONECT C8 4 N1 C7 H81C H82C CONECT C7 4 C1 O3 C8 H7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 O1 CONECT H5 1 C5 CONECT HA 1 O2 CONECT H3 1 O3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT HB 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 END HET ALE 26 HETSYN ALE ADRENALINE HETNAM ALE L-EPINEPHRINE FORMUL ALE C9 H13 N1 O3 RESIDUE ALF 5 CONECT AL 4 F1 F2 F3 F4 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL CONECT F4 1 AL END HET ALF 5 HETNAM ALF TETRAFLUOROALUMINATE ION FORMUL ALF Al1 F4 1- RESIDUE ALG 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ALG 21 HETNAM ALG 4-carbamimidamidobutanoic acid FORMUL ALG C5 H11 N3 O2 RESIDUE ALH 37 CONECT OAO 2 CAN HAO CONECT CAN 3 OAO CAU CAF CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAM HAT CONECT CAM 3 CAT CAE CAL CONECT CAE 3 CAM CAF HAE CONECT CAF 3 CAN CAE HAF CONECT CAL 3 CAM NAS CAK CONECT NAS 3 CAL CAR HAS CONECT CAR 3 NAS NAQ CAJ CONECT NAQ 2 CAR CAP CONECT CAJ 3 CAR NAI CAK CONECT NAI 2 CAJ CAH CONECT CAH 3 NAI CAP HAH CONECT CAP 3 NAQ CAH HAP CONECT CAK 3 CAL CAJ CAG CONECT CAG 4 CAK CAD HAG1 HAG2 CONECT CAD 4 CAG CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC HAB1 HAB2 HAB3 CONECT HAO 1 OAO CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAS 1 NAS CONECT HAH 1 CAH CONECT HAP 1 CAP CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET ALH 37 HETSYN ALH ALOISINE A HETNAM ALH 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE FORMUL ALH C16 H17 N3 O1 RESIDUE ALI 26 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 HA CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 N2 N7 O7 CONECT C8 3 N7 H8C1 H8C2 CONECT N2 2 C2 C7 CONECT N7 2 C7 C8 CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT O6 2 C6 H6 CONECT O7 2 C1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HB 1 O3 CONECT H4 1 O4 CONECT H6 1 O6 END HET ALI 26 HETSYN ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6 HETSYN 2 ALI A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL HETNAM ALI METHYL N-ACETYL ALLOSAMINE FORMUL ALI C8 H12 N2 O4 RESIDUE ALJ 37 CONECT O 1 C CONECT C 3 O NP CA CONECT NP 3 C CDP CAP CONECT CDP 4 NP CGP HDP1 HDP2 CONECT CGP 4 CDP CBP HGP1 HGP2 CONECT CBP 4 CGP CAP HBP1 HBP2 CONECT CAP 4 NP CBP CP HAP CONECT CP 3 CAP OP N CONECT OP 1 CP CONECT N 3 CP CA H CONECT CA 4 C N CB HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG NE HDC1 HDC2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HAP 1 CAP CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET ALJ 37 HETSYN ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZI HETSYN 2 ALJ N-3-YL]PROPYL}GUANIDINE HETNAM ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR FORMUL ALJ C11 H19 N5 O2 RESIDUE ALK 18 CONECT O3 2 C5 P1 CONECT C5 4 O3 H5C1 H5C2 H5C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C2 4 C3 O5 P1 H2 CONECT O5 2 C2 H5 CONECT O1 2 P1 H1 CONECT O2 2 P1 H21 CONECT P1 4 O3 C2 O1 O2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H2 1 C2 CONECT H5 1 O5 CONECT H1 1 O1 xxCONECT H21 1 O2 END HET ALK 18 HETNAM ALK (1R)-1-[DIHYDROXY(METHOXY)-LAMBDA^5^-PHOSPHANYL]ETHANOL FORMUL ALK C3 H10 O4 P1 RESIDUE ALL 24 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO'1 CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT O4' 2 C4' HO'4 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO'6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO'1 1 O1' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT HO'4 1 O4' CONECT HO'6 1 O6' END HET ALL 24 HETNAM ALL D-ALLOPYRANOSE FORMUL ALL C6 H12 O6 RESIDUE ALM 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ALM 15 HETSYN ALM 3-AMINO-BUTAN-2-ONE HETNAM ALM 1-METHYL-ALANINAL FORMUL ALM C4 H9 N1 O1 RESIDUE ALN 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 HB2 HB3 CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CD2 3 CG1 CE2 CG2 CONECT CE2 3 CD2 CZ1 CZ2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CG2 3 CD2 CD3 HG2 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE2 CE3 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HG2 1 CG2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET ALN 29 HETNAM ALN NAPHTHALEN-2-YL-3-ALANINE FORMUL ALN C13 H13 N1 O2 RESIDUE ALO 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET ALO 17 HETNAM ALO ALLO-THREONINE FORMUL ALO C4 H9 N1 O3 RESIDUE ALP 31 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 H211 H212 CONECT O22 2 C21 H22 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO8 CONECT N7 3 C3 C6 HN7 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO8 1 O82 CONECT HN7 1 N7 END HET ALP 31 HETNAM ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE HETNAM 2 ALP -4-CARBOXYLIC ACID FORMUL ALP C9 H15 N1 O5 S1 RESIDUE ALQ 14 CONECT CM 4 CA HM1 HM2 HM3 CONECT CA 4 CM CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALQ 14 HETNAM ALQ 2-METHYL-PROPIONIC ACID FORMUL ALQ C4 H8 O2 RESIDUE ALR 28 CONECT C1 3 C4 C8 C16 CONECT C2 3 C3 C8 C12 CONECT C3 3 C2 O5 N22 CONECT C4 3 C1 O6 N22 CONECT O5 1 C3 CONECT O6 1 C4 CONECT C7 4 N22 C23 H71 H72 CONECT C8 3 C1 C2 C9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C11 H12 CONECT C16 3 C1 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C9 C17 H18 CONECT N22 3 C3 C4 C7 CONECT C23 3 C7 O24 O27 CONECT O24 1 C23 CONECT O27 2 C23 HO2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O27 END HET ALR 28 HETNAM ALR ALRESTATIN FORMUL ALR C14 H9 N1 O4 RESIDUE ALS 17 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 OS1 CONECT O3 1 C3 CONECT OS1 2 C3 S CONECT S 4 OS1 OS2 OS3 OS4 CONECT OS2 1 S CONECT OS3 1 S CONECT OS4 2 S HOS4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HOS4 1 OS4 END HET ALS 17 HETNAM ALS 2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID FORMUL ALS C3 H5 N1 O7 S1 RESIDUE ALT 13 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA S OXT CONECT S 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALT 13 HETNAM ALT THIOALANINE FORMUL ALT C3 H7 N1 O1 S1 RESIDUE ALU 15 CONECT O3 2 C5 P1 CONECT C5 4 O3 H5C1 H5C2 H5C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C2 3 C3 O5 P1 CONECT O5 1 C2 CONECT O2 1 P1 CONECT O1 2 P1 H1 CONECT P1 4 O3 C2 O2 O1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1 1 O1 END HET ALU 15 HETNAM ALU METHYL HYDROGEN (S)-ACETYLPHOSPHONATE FORMUL ALU C3 H7 O4 P1 RESIDUE ALV 15 CONECT C 4 O CA OXT H1 CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H1 1 C END HET ALV 15 HETNAM ALV (2S)-2-aminopropane-1,1-diol FORMUL ALV C3 H9 N1 O2 RESIDUE ALW 34 CONECT S1 3 C11 C3 O2 CONECT C11 4 S1 CX5 H111 H112 CONECT CX5 4 C11 C H3'1 H3'2 CONECT C 4 CX5 HC1 HC2 HC3 CONECT N 2 C7 C7A CONECT C7 3 N N1 N2 CONECT N1 3 C7 C3A H1 CONECT C3A 3 N1 C7A C1 CONECT C7A 3 N C3A C4 CONECT C1 3 C3A C2 H2 CONECT C2 3 C1 C3 HB CONECT C3 3 S1 C2 C4 CONECT C4 3 C7A C3 H4 CONECT N2 3 C7 C5 HA CONECT C5 3 N2 O O1 CONECT O 2 C5 C6 CONECT C6 4 O H6C1 H6C2 H6C3 CONECT O1 1 C5 CONECT O2 1 S1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3'1 1 CX5 CONECT H3'2 1 CX5 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H1 1 N1 CONECT H2 1 C1 CONECT HB 1 C2 CONECT H4 1 C4 CONECT HA 1 N2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET ALW 34 HETSYN ALW ALBENDAZOLE SULPHOXIDE HETNAM ALW METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE FORMUL ALW C12 H15 N3 O3 S1 RESIDUE ALY 29 CONECT OH 1 CH CONECT CH 3 OH CH3 NZ CONECT CH3 4 CH HH31 HH32 HH33 CONECT NZ 3 CH CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HCA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET ALY 29 HETNAM ALY N(6)-ACETYLLYSINE FORMUL ALY C8 H16 N2 O3 RESIDUE ALZ 50 CONECT C14 3 O14 O15 N8 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N8 3 C14 C9 C12 CONECT C9 4 N8 C8 C10 H9 CONECT C8 3 C9 O8 N7 CONECT O8 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 C8 N6 HN7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET ALZ 50 HETNAM ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1- HETNAM 2 ALZ CARBOXYLIC ACID BENZYL ESTER FORMUL ALZ C17 H26 N4 O3 RESIDUE AM0 58 CONECT N3 2 C7 C10 CONECT C7 3 N3 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 N4 N5 N7 CONECT N5 2 C8 C10 CONECT C10 3 N3 N5 N2 CONECT N2 3 C10 C13 HN2 CONECT C11 3 C13 C17 H11 CONECT C13 3 N2 C11 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 O1 CONECT C17 3 C11 C16 O2 CONECT O1 2 C16 C9 CONECT O2 2 C17 C18 CONECT C9 4 O1 H9 H9A H9B CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N6 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N6 2 C3 C12 CONECT C12 3 N6 N7 N1 CONECT N7 3 C8 C4 C12 CONECT N1 3 C12 C24 HN1 CONECT O3 2 C15 C19 CONECT C18 4 O2 H18 H18A H18B CONECT C19 4 O3 H19 H19A H19B CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 N1 C23 C25 CONECT C25 3 C20 C24 H25 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET AM0 58 HETNAM AM0 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-tri HETNAM 2 AM0 azin-2-yl}-1H-benzimidazol-2-amine FORMUL AM0 C25 H23 N7 O3 RESIDUE AM1 25 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 N1 C4 CONECT N1 2 C2 O3 CONECT O3 2 N1 C3 CONECT C3 3 O3 C4 C8 CONECT C4 3 C2 C3 C5 CONECT C5 4 C4 C6 H2 H3 CONECT C6 4 C5 N2 C7 H4 CONECT N2 3 C6 H5 H6 CONECT C7 3 C6 O4 O5 CONECT O4 1 C7 CONECT O5 2 C7 H7 CONECT C8 4 C3 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 O5 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 END HET AM1 25 HETSYN AM1 ACPA HETNAM AM1 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONI HETNAM 2 AM1 C ACID FORMUL AM1 C8 H10 N2 O5 RESIDUE AM2 78 CONECT CA1 4 CA2 OA4 OA1 HA1 CONECT CA2 4 CA1 CA3 NA2 HA2 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 OA5 HA4 CONECT CA5 4 CA4 CA6 OA4 HA5 CONECT CA6 4 CA5 CA7 OA6 HA6 CONECT CA7 4 CA6 CA8 NA7 HA7 CONECT CA8 4 CA7 OA5 OA8 HA8 CONECT CA9 4 NA7 HA91 HA92 HA93 CONECT OA4 2 CA1 CA5 CONECT OA5 2 CA4 CA8 CONECT NA2 3 CA2 HA21 HA22 CONECT NA7 3 CA7 CA9 H2 CONECT OA6 2 CA6 H1 CONECT OA8 2 CA8 CB1 CONECT OA1 2 CA1 CC1 CONECT CB1 4 OA8 CB2 OB1 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 NB4 HB4 CONECT CB5 4 CB4 CB6 OB1 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB1 2 CB1 CB5 CONECT NB4 3 CB4 HB41 HB42 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H6 CONECT OB6 2 CB6 HB6 CONECT CC1 4 OA1 CC2 CC6 HC1 CONECT CC2 4 CC1 CC3 OC2 HC2 CONECT CC3 4 CC2 CC4 OC3 HC3 CONECT CC4 4 CC3 CC5 NC4 HC4 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 CC1 CC5 NC6 HC6 CONECT NC4 3 CC4 HC41 HC42 CONECT NC6 3 CC6 HC61 HC62 CONECT OC2 2 CC2 H3 CONECT OC3 2 CC3 H4 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HA8 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HA93 1 CA9 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H2 1 NA7 CONECT H1 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB41 1 NB4 CONECT HB42 1 NB4 CONECT H5 1 OB2 CONECT H6 1 OB3 CONECT HB6 1 OB6 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC6 1 CC6 CONECT HC41 1 NC4 CONECT HC42 1 NC4 CONECT HC61 1 NC6 CONECT HC62 1 NC6 CONECT H3 1 OC2 CONECT H4 1 OC3 END HET AM2 78 HETSYN AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEO HETSYN 2 AM2 XY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALP HETSYN 3 AM2 HA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3, HETSYN 4 AM2 2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE HETNAM AM2 APRAMYCIN FORMUL AM2 C21 H41 N5 O11 RESIDUE AM3 50 CONECT O4 2 C4 H4 CONECT C4 4 O4 C5 C3 HA CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 C7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C2 O1 N1 H155 CONECT O1 2 C1 H154 CONECT N1 3 C5 C1 C7 CONECT C7 3 O6 N1 N2 CONECT N2 2 C7 C8 CONECT C8 4 N2 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H154 1 O1 CONECT H155 1 C1 END HET AM3 50 HETNAM AM3 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazol HETNAM 2 AM3 o[3,4-a]pyridine-5,6,7,8-tetrol FORMUL AM3 C15 H28 N2 O5 RESIDUE AM4 23 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 C5 CONECT C11 3 C4 N13 N12 CONECT N13 2 C11 H13 CONECT N12 3 C11 H121 H122 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 S7 CONECT S7 4 C1 C10 O9 O8 CONECT C10 4 S7 H101 H102 H103 CONECT O9 1 S7 CONECT O8 1 S7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H13 1 N13 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AM4 23 HETNAM AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE FORMUL AM4 C8 H10 N2 O2 S1 RESIDUE AM5 73 CONECT C7 3 C9 C21 H7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 N3 O1 CONECT N3 3 C11 C14 HN3 CONECT C14 3 N3 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C20 CONECT C16 3 C14 C17 H16 CONECT C20 4 C17 F1 F3 F2 CONECT F1 1 C20 CONECT F3 1 C20 CONECT F2 1 C20 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C21 C8 CONECT C21 3 C7 C13 C22 CONECT C22 4 C21 H22 H22A H22B CONECT N1 2 C23 C26 CONECT C23 3 N1 C24 H23 CONECT C24 3 C23 C25 N6 CONECT C25 3 C24 N4 H25 CONECT N4 2 C25 C26 CONECT C26 3 N1 N4 N7 CONECT N6 3 C24 C8 HN6 CONECT C8 3 C13 N6 O2 CONECT O2 1 C8 CONECT N7 3 C26 C5 HN7 CONECT C27 3 C28 C31 H27 CONECT C28 3 C27 C29 N5 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C5 H30 CONECT C5 3 N7 C30 C31 CONECT C31 3 C27 C5 H31 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C28 C4 C6 CONECT C6 4 C1 N5 H6 H6A CONECT C2 4 N2 H2 H2A H2B CONECT O1 1 C11 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET AM5 73 HETNAM AM5 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]ami HETNAM 2 AM5 no}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benz HETNAM 3 AM5 ene-1,3-dicarboxamide FORMUL AM5 C31 H30 F3 N7 O2 RESIDUE AM6 76 CONECT C9 3 C10 C21 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N3 C12 CONECT N3 3 C11 C7 HN3 CONECT C7 3 N3 C14 O1 CONECT C14 3 C7 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C20 CONECT C16 3 C14 C17 C27 CONECT C20 4 C17 F1 F3 F2 CONECT F1 1 C20 CONECT F3 1 C20 CONECT F2 1 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C21 C8 CONECT C21 3 C9 C13 C22 CONECT C22 4 C21 H22 H22A H22B CONECT N1 2 C23 C26 CONECT C23 3 N1 C24 H23 CONECT C24 3 C23 C25 N6 CONECT C25 3 C24 N4 H25 CONECT N4 2 C25 C26 CONECT C26 3 N1 N4 N7 CONECT N6 3 C24 C8 HN6 CONECT C8 3 C13 N6 O2 CONECT O2 1 C8 CONECT N7 3 C26 C5 HN7 CONECT O1 1 C7 CONECT C27 4 C16 H27 H27A H27B CONECT C28 3 C29 C32 H28 CONECT C29 3 C28 C30 N5 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C5 H31 CONECT C5 3 N7 C31 C32 CONECT C32 3 C28 C5 H32 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C29 C4 C6 CONECT C6 4 C1 N5 H6 H6A CONECT C2 4 N2 H2 H2A H2B CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET AM6 76 HETNAM AM6 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl) HETNAM 2 AM6 phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(triflu HETNAM 3 AM6 oromethyl)benzamide FORMUL AM6 C32 H32 F3 N7 O2 RESIDUE AM7 80 CONECT N1 3 C4 C1 C33 CONECT N3 2 C13 C14 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 C6 C10 C30 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N3 N2 C30 CONECT C15 3 C20 O4 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C21 3 C22 C26 C29 CONECT C22 3 C21 C23 H22 CONECT C24 3 O3 C25 C23 CONECT C26 3 C21 C25 N4 CONECT C28 3 C27 C29 H28 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 O1 H21 H22A CONECT O1 2 C2 C3 CONECT C3 4 C4 O1 H31 H32 CONECT C33 4 N1 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 O3 H311 H312 CONECT O3 2 C24 C31 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 O2 CONECT O2 2 C23 C35 CONECT C35 4 O2 H351 H352 H353 CONECT N4 2 C26 C27 CONECT C27 3 C28 N4 H27 CONECT C29 3 C21 C28 O4 CONECT O4 2 C15 C29 CONECT C16 3 C15 C17 F1 CONECT F1 1 C16 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 C11 CONECT C11 3 C18 C12 C14 CONECT C12 3 C11 O5 N2 CONECT O5 1 C12 CONECT N2 3 C13 C12 C34 CONECT C34 4 N2 H341 H342 H343 CONECT C14 3 N3 C11 H14 CONECT C30 4 C5 C13 H301 H302 CONECT C9 3 C8 C10 H9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H25 1 C25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H14 1 C14 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 END HET AM7 80 HETNAM AM7 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylp HETNAM 2 AM7 ropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H HETNAM 3 AM7 )-one FORMUL AM7 C35 H35 F1 N4 O5 RESIDUE AM8 53 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 3 CAA CAD CAF CONECT CAD 3 CAC CAE CAI CONECT CAE 4 CAD HAE1 HAE2 HAE3 CONECT CAF 3 CAC CAG NAH CONECT CAG 4 CAF HAG1 HAG2 HAG3 CONECT NAH 3 CAF CAI HNAH CONECT CAI 3 CAD NAH CAJ CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ CAL CAN CONECT CAL 3 CAK CAM CAQ CONECT CAM 3 CAL CAT HAM CONECT CAN 3 CAK OAO NAP CONECT OAO 1 CAN CONECT NAP 2 CAN CAQ CONECT CAQ 3 CAL NAP CAR CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAM CAS SAU CONECT SAU 4 CAT OAV OAW NAX CONECT OAV 1 SAU CONECT OAW 1 SAU CONECT NAX 3 SAU CBE CAY CONECT CBE 4 NAX HBE1 HBE2 HBE3 CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CLBM CBB CONECT CLBM 1 CBA CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HNAH 1 NAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM 1 CAM CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD END HET AM8 53 HETNAM AM8 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1 HETNAM 2 AM8 H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide FORMUL AM8 C23 H22 Cl1 N3 O3 S1 RESIDUE AM9 70 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 N4 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 N2 H4 CONECT N2 2 C1 C4 CONECT N3 3 C1 C5 HN3 CONECT C5 3 N3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N4 3 C2 C11 C13 CONECT C11 3 N4 N5 N6 CONECT N5 3 C11 C12 C19 CONECT C12 3 C3 N5 O1 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 N6 C18 CONECT N6 2 C11 C14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT O1 1 C12 CONECT C19 3 N5 C20 C24 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C20 H26 H26A H26B CONECT N7 3 C8 C27 C30 CONECT C27 4 N7 C28 H27 H27A CONECT C28 4 C27 N8 H28 H28A CONECT N8 3 C28 C29 C31 CONECT C29 4 N8 C30 H29 H29A CONECT C30 4 N7 C29 H30 H30A CONECT C31 4 N8 H31 H31A H31B CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET AM9 70 HETNAM AM9 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)ph HETNAM 2 AM9 enyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidaz HETNAM 3 AM9 ol-5(6H)-one FORMUL AM9 C31 H30 N8 O1 RESIDUE AMA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB2 CB1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA HB21 HB22 HB23 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN 1 N CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET AMA 44 HETSYN AMA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE HETNAM AMA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 AMA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL AMA C13 H19 N2 O9 P1 RESIDUE AMB 18 CONECT CB 3 CG CA HB CONECT CG 3 CB OD HG CONECT OD 2 CG CE CONECT CE 4 OD HE3 HE2 HE1 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CA H2 H1 CONECT CA 4 CB C N HA CONECT HB 1 CB CONECT HG 1 CG CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HO 1 OXT CONECT H2 1 N CONECT H1 1 N CONECT HA 1 CA END HET AMB 18 HETNAM AMB L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID FORMUL AMB C5 H9 N1 O3 RESIDUE AMC 24 CONECT C1 4 C2 C6 CM H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT CM 4 C1 N HM1 HM2 CONECT N 4 CM HN1 HN2 HN3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET AMC 24 HETNAM AMC AMINOMETHYLCYCLOHEXANE FORMUL AMC C7 H16 N1 1+ RESIDUE AMD 49 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 O3P CA O CONECT O 1 C xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 END HET AMD 49 HETNAM AMD ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL AMD C14 H19 N6 O9 P1 RESIDUE AME 25 CONECT CT2 4 CT1 HT23 HT22 HT21 CONECT CT1 3 CT2 OT N CONECT OT 1 CT1 CONECT CB 4 CG CA HB2 HB1 CONECT CG 4 CB SD HG2 HG1 CONECT SD 2 CG CE CONECT CE 4 SD HE3 HE2 HE1 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CT1 CA HN1 CONECT CA 4 CB C N HA CONECT HT23 1 CT2 CONECT HT22 1 CT2 CONECT HT21 1 CT2 CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HO 1 OXT CONECT HN1 1 N CONECT HA 1 CA END HET AME 25 HETNAM AME N-ACETYLMETHIONINE FORMUL AME C7 H13 N1 O3 S1 RESIDUE AMF 50 CONECT O4 2 C4 H4 CONECT C4 4 O4 C5 C3 HA CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 S1 H61C H62C CONECT S1 2 C6 C7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C2 O1 N1 H155 CONECT O1 2 C1 H154 CONECT N1 3 C5 C1 C7 CONECT C7 3 S1 N1 N2 CONECT N2 2 C7 C8 CONECT C8 4 N2 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H154 1 O1 CONECT H155 1 C1 END HET AMF 50 HETNAM AMF (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazo HETNAM 2 AMF lo[3,4-a]pyridine-5,6,7,8-tetrol FORMUL AMF C15 H28 N2 O4 S1 RESIDUE AMG 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET AMG 27 HETNAM AMG ALPHA-METHYL-D-GALACTOSIDE FORMUL AMG C7 H14 O6 RESIDUE AMH 26 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 O1 O2 CONECT N 3 C7 HN1 HN2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET AMH 26 HETNAM AMH TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID FORMUL AMH C8 H15 N1 O2 RESIDUE AMI 31 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 N2 N7 O7 CONECT C8 4 N7 H81 H82 H83 CONECT C9 4 N7 H91 H92 H93 CONECT N2 2 C2 C7 CONECT N7 3 C7 C8 C9 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O7 2 C1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET AMI 31 HETNAM AMI ALLOSAMIZOLINE FORMUL AMI C9 H16 N2 O4 RESIDUE AMJ 36 CONECT C 3 O CA NAL CONECT N 3 CA CAO HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OAN HB HBA CONECT CAA 4 OAN HAA HAAA HAAB CONECT CAB 4 CAO HAB HABA HABB CONECT OAC 1 CAO CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 4 NAL CAQ HAJ HAJA CONECT NAL 3 C CAJ HNAL CONECT OAN 2 CB CAA CONECT CAO 3 N CAB OAC CONECT CAQ 3 CAH CAI CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAL 1 NAL END HET AMJ 36 HETNAM AMJ N~2~-acetyl-N-benzyl-O-methyl-L-serinamide FORMUL AMJ C13 H18 N2 O3 RESIDUE AML 19 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N1 HC51 HC52 CONECT N1 3 C5 HN11 HN12 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET AML 19 HETNAM AML AMYLAMINE FORMUL AML C5 H13 N1 RESIDUE AMM 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N SI HA1 HA2 CONECT SI 4 CA O1 O2 CH2 CONECT O1 2 SI HO1 CONECT O2 2 SI HO2 CONECT CH2 4 SI CE HH21 HH22 CONECT CE 4 CH2 C CB HE CONECT C 3 CE O H CONECT O 1 C CONECT CB 4 CE CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HE 1 CE CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET AMM 32 HETNAM AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYL HETNAM 2 AMM PENTANAL FORMUL AMM C8 H19 N1 O3 Si1 RESIDUE AMN 44 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT N5 3 C5 C10 HN5 CONECT N9 3 C9 HN91 HN92 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET AMN 44 HETNAM AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINI HETNAM 2 AMN C ACID FORMUL AMN C12 H22 N2 O8 RESIDUE AMO 50 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' O2' H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 O3P CA O CONECT O 1 C CONECT O2' 2 C2' H2'1 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 CONECT H2'1 1 O2' END HET AMO 50 HETNAM AMO ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL AMO C14 H19 N6 O10 P1 RESIDUE AMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AMP 37 HETNAM AMP ADENOSINE MONOPHOSPHATE FORMUL AMP C10 H14 N5 O7 P1 RESIDUE AMQ 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OE1 NE1 CONECT CD2 3 CG CE2 OE2 CONECT CE2 4 CD2 HE21 HE22 HE23 CONECT OE1 2 CD1 HE1 CONECT NE1 2 CD1 OE2 CONECT OE2 2 CD2 NE1 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HE1 1 OE1 END HET AMQ 23 HETSYN AMQ AMPA HETNAM AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC HETNAM 2 AMQ ACID FORMUL AMQ C7 H10 N2 O4 RESIDUE AMR 23 CONECT N1 2 C1 C5 CONECT C1 3 N1 C3 C2 CONECT C3 3 C1 N5 O1 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 N7 N6 CONECT N7 3 C6 HN71 HN72 CONECT N6 2 C6 HN6 CONECT O1 1 C3 CONECT C2 3 C1 N4 N3 CONECT N4 3 C2 HN41 HN42 CONECT N3 2 C2 C4 CONECT C4 3 N3 N2 C5 CONECT N2 3 C4 HN21 HN22 CONECT C5 3 N1 C4 CL1 CONECT CL1 1 C5 CONECT HN5 1 N5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN6 1 N6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMR 23 HETSYN AMR AMILORIDE HETNAM AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOX HETNAM 2 AMR AMIDE FORMUL AMR C6 H8 Cl1 N7 O1 RESIDUE AMS 19 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HG 1 C3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C4 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMS 19 HETNAM AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AMS C6 H7 Hg1 N2 O2 S1 RESIDUE AMT 10 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N END HET AMT 10 HETNAM AMT 2-AMINOTHIAZOLE FORMUL AMT C3 H4 N2 S1 RESIDUE AMU 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O10 O11 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O10 1 C10 CONECT O11 2 C10 HO11 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HN2 1 N2 END HET AMU 39 HETNAM AMU BETA-N-ACETYLMURAMIC ACID FORMUL AMU C11 H19 N1 O8 RESIDUE AMV 42 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O11 OXT CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 C12 CONECT O3 2 C3 C9 CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT O11 1 C10 CONECT N2 3 C2 C7 HA CONECT C12 4 O1 H121 H122 H123 CONECT OXT 2 C10 HX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HX 1 OXT END HET AMV 42 HETNAM AMV METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOX HETNAM 2 AMV Y-BETA-D-GLUCOPYRANOSIDE FORMUL AMV C12 H21 N1 O8 RESIDUE AMW 37 CONECT W 4 O1W O2W O3W O5' CONECT O1W 1 W CONECT O2W 2 W HOW2 CONECT O3W 2 W HOW3 CONECT O5' 2 W C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOW2 1 O2W CONECT HOW3 1 O3W CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AMW 37 HETNAM AMW ADENOSINE MONOTUNGSTATE FORMUL AMW C10 H14 N5 O7 W1 RESIDUE AMX 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN21 HN22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMX 90 HETNAM AMX AMIDOCARBOXYMETHYLDETHIA COENZYME *A FORMUL AMX C23 H39 N8 O17 P3 RESIDUE AMY 76 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C14 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N2 O3 CONECT C8 3 N1 O2 H8 CONECT C9 4 N2 C10 C20 H9 CONECT O9 1 C21 CONECT C11 4 C12 O4 C27 H11 CONECT C12 4 C11 C13 O8 H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 O5 C13 O6 CONECT C4 3 C3 C5 H4 CONECT N1 3 C2 C8 HN1 CONECT N2 3 C7 C9 HN2 CONECT O1 2 C1 HO1 CONECT O2 1 C8 CONECT O3 1 C7 CONECT C10 4 O5 C9 C26 H10 CONECT O4 2 C11 C20 CONECT O6 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O9 O8 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 C11 H271 H272 H273 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AMY 76 HETNAM AMY ANTIMYCIN FORMUL AMY C27 H38 N2 O9 RESIDUE AMZ 37 CONECT O5 1 C6 CONECT C6 3 O5 N2 C3A CONECT N2 3 C6 H11 H12 CONECT C3A 3 C6 C7A N1 CONECT C7A 3 C3A N3 N CONECT N3 3 C7A H9 H10 CONECT N1 2 C3A C5 CONECT C5 3 N1 N H13 CONECT N 3 C7A C5 C1 CONECT C1 4 N C2 O H2 CONECT C2 4 C1 C3 O1 H3 CONECT C3 4 C2 O2 C H4 CONECT O2 2 C3 H5 CONECT O1 2 C2 H1 CONECT O 2 C1 C CONECT C 4 C3 O C4 H6 CONECT C4 4 C O3 H7 H8 CONECT O3 2 C4 P CONECT P 4 O3 OP1 O4 OP2 CONECT OP1 2 P H15 CONECT O4 2 P H14 CONECT OP2 1 P CONECT H11 1 N2 CONECT H12 1 N2 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H13 1 C5 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H1 1 O1 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 xxCONECT H15 1 OP1 xxCONECT H14 1 O4 END HET AMZ 37 HETSYN AMZ AICAR HETNAM AMZ AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE FORMUL AMZ C9 H15 N4 O8 P1 RESIDUE AN0 24 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET AN0 24 HETNAM AN0 N-ACETYL-L-NORVALINE FORMUL AN0 C7 H13 N1 O3 RESIDUE AN1 36 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT C18 4 C11 H14 H15 H16 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 END HET AN1 36 HETNAM AN1 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID FORMUL AN1 C18 H16 O2 RESIDUE AN2 43 CONECT N3B 3 PB H3B1 H3B2 CONECT PB 4 N3B O2B O1B O3A CONECT O2B 2 PB HO2B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT H3B1 1 N3B CONECT H3B2 1 N3B xxCONECT HO2B 1 O2B xxCONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET AN2 43 HETNAM AN2 AMP PHOSPHORAMIDATE FORMUL AN2 C10 H16 N6 O9 P2 RESIDUE AN3 24 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 C14 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 H13 CONECT C14 3 C3 C11 H14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET AN3 24 HETNAM AN3 ANTHRACENE FORMUL AN3 C14 H10 RESIDUE AN4 24 CONECT N1 2 C5 C1 CONECT C5 4 N1 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 3 N1 C2 C70 CONECT N2 2 C9 C10 CONECT C7 3 C8 C70 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 H9 CONECT C10 3 N2 C70 H10 CONECT C70 3 C1 C7 C10 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 END HET AN4 24 HETSYN AN4 anabaseine HETNAM AN4 3,4,5,6-tetrahydro-2,3'-bipyridine FORMUL AN4 C10 H12 N2 RESIDUE AN5 27 CONECT C11 3 C12 C15 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N11 H13 CONECT N11 2 C13 C14 CONECT C14 3 N11 C15 H14 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 C17 O11 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C1 H181 H182 CONECT O11 1 C16 CONECT C10 4 N12 C1 H101 H102 CONECT N12 3 C10 H121 H122 CONECT C1 4 C18 C10 H11C H12C CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 END HET AN5 27 HETNAM AN5 5-amino-1-pyridin-3-ylpentan-1-one FORMUL AN5 C10 H14 N2 O1 RESIDUE AN6 53 CONECT C' 3 O' O5' CA' CONECT N' 3 CA' HN' HN'A CONECT O' 1 C' CONECT C1 4 C3 H1 H1A H1B CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C3 4 C1 N10 H3 H3A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N10 3 C3 C5' CG' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 N10 C4' H5' H5'A CONECT O5' 2 C' HO5' CONECT CA' 4 C' N' CB' HA' CONECT CB' 4 CA' CG' HB' HB'A CONECT CG' 4 N10 CB' HG' HG'A CONECT HN' 1 N' CONECT HN'A 1 N' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HB'A 1 CB' CONECT HG' 1 CG' CONECT HG'A 1 CG' END HET AN6 53 HETNAM AN6 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deox HETNAM 2 AN6 yadenosine FORMUL AN6 C16 H25 N7 O5 RESIDUE AN7 33 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 1 CAP CONECT OAD 1 PAU CONECT OAE 2 CAO HOAE CONECT OAF 2 CAR HOAF CONECT OAG 2 PAU HOAG CONECT OAH 2 PAU HOAH CONECT CAI 3 CAJ CAP HAI CONECT CAJ 3 CAI CAT HAJ CONECT CAK 3 NAM CAS HAK CONECT CAL 4 OAN CAS HAL HALA CONECT NAM 2 CAK CAQ CONECT OAN 2 CAL PAU CONECT CAO 3 OAB OAE CAP CONECT CAP 3 OAC CAI CAO CONECT CAQ 3 CAA NAM CAR CONECT CAR 3 OAF CAQ CAT CONECT CAS 3 CAK CAL CAT CONECT CAT 3 CAJ CAR CAS CONECT PAU 4 OAD OAG OAH OAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAE 1 OAE CONECT HOAF 1 OAF xxCONECT HOAG 1 OAG xxCONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET AN7 33 HETNAM AN7 (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 2 AN7 din-4-yl}-2-oxobut-3-enoic acid FORMUL AN7 C11 H12 N1 O8 P1 RESIDUE AN8 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAI 4 CAA CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CB CAL HAM HAMA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HXT 1 OXT END HET AN8 31 HETNAM AN8 (2S)-2-aminononanoic acid FORMUL AN8 C9 H19 N1 O2 RESIDUE AN9 72 CONECT O19 1 C18 CONECT C18 3 O19 C20 N17 CONECT C20 4 C18 C23 H201 H202 CONECT N17 3 C18 C14 H17 CONECT C14 3 N17 C13 C3 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C37 H12 CONECT C3 3 C14 C2 C4 CONECT C2 3 C3 C37 C1 CONECT C37 3 C12 C2 H37 CONECT C1 3 C2 O15 C6 CONECT O15 1 C1 CONECT C6 3 C1 C11 C7 CONECT C11 3 C6 C10 C4 CONECT C10 3 C11 C9 H10 CONECT C4 3 C3 C11 O16 CONECT O16 1 C4 CONECT C7 3 C6 N27 C8 CONECT N27 3 C7 C5 H27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C5 3 N27 O1 C15 CONECT O1 1 C5 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 3 C16 C17 C21 CONECT C17 4 N1 C19 H171 H172 CONECT C19 4 C17 H191 H192 H193 CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C20 N2 H231 H232 CONECT N2 3 C23 C24 C26 CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 N2 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H27 1 N27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AN9 72 HETNAM AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DI HETNAM 2 AN9 ONE FORMUL AN9 C28 H36 N4 O4 RESIDUE ANA 48 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT CA4 3 CM4 O4 OA4 CONECT CM4 4 CA4 HM41 HM42 HM43 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 CA4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT OA4 1 CA4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET ANA 48 HETNAM ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINI HETNAM 2 ANA C ACID FORMUL ANA C14 H23 N1 O10 RESIDUE ANB 45 CONECT C1 3 C10 C2 HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT HC1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET ANB 45 HETNAM ANB ANDROSTA-1,4-DIENE-3,17-DIONE FORMUL ANB C19 H24 O2 RESIDUE ANC 26 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 HC2 CONECT C3 3 C1 C5 C14 CONECT C4 3 C2 C6 HC4 CONECT C5 3 C3 C6 N1 CONECT C6 3 C4 C5 HC6 CONECT C7 3 C8 C9 HC7 CONECT C8 3 C7 C10 HC8 CONECT C9 3 C7 C11 HC9 CONECT C10 3 C8 C12 H10C CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 H13C CONECT C14 3 C3 C11 H14C CONECT N1 3 C5 H1N H2N CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H1N 1 N1 CONECT H2N 1 N1 END HET ANC 26 HETSYN ANC AMINOANTHRACENE HETNAM ANC ANTHRACEN-1-YLAMINE FORMUL ANC C14 H11 N1 RESIDUE AND 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AND 49 HETNAM AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE FORMUL AND C19 H28 O2 RESIDUE ANE 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ANE 15 HETNAM ANE ADENINE FORMUL ANE C5 H5 N5 RESIDUE ANF 25 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 O9 C12 C13 CONECT O9 2 C9 H9 CONECT C10 3 C11 C14 H10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 O9 CONECT H10 1 C10 END HET ANF 25 HETNAM ANF ANTHRONE FORMUL ANF C14 H10 O1 RESIDUE ANG 18 CONECT N9 3 C4 C8 H9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N8 CONECT N8 3 C8 H81 H82 CONECT H9 1 N9 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H81 1 N8 CONECT H82 1 N8 END HET ANG 18 HETNAM ANG 8-AMINOGUANINE FORMUL ANG C5 H6 N6 O1 RESIDUE ANH 54 CONECT N12 3 C13 C11 H12 CONECT C13 4 N12 C30 C14 H13 CONECT C30 4 C13 C21 H301 H302 CONECT C14 3 C13 O17 O15 CONECT O17 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C21 3 C30 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N28 N29 CONECT N28 3 C27 H281 H282 CONECT N29 2 C27 H29 CONECT C11 3 N12 C10 O20 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C10 S8 HN9 CONECT O20 1 C11 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N9 C5 O18 O19 CONECT O18 1 S8 CONECT O19 1 S8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H29 1 N29 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN9 1 N9 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET ANH 54 HETSYN ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLA HETSYN 2 ANH LANINE-ISOPROPYLESTER HETNAM ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMIN HETNAM 2 ANH O)METHYL]-D-PHENYLALANINATE FORMUL ANH C20 H24 N4 O5 S1 RESIDUE ANI 17 CONECT N 3 C1 HN1 HN2 CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 F1 F2 F3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET ANI 17 HETNAM ANI 4-(trifluoromethyl)aniline FORMUL ANI C7 H6 F3 N1 RESIDUE ANJ 79 CONECT O1 1 C1 CONECT O2 2 C7 HO2 CONECT O3 1 C8 CONECT O4 2 C10 C12 CONECT O5 1 C12 CONECT O6 2 C15 C17 CONECT O7 1 C17 CONECT O8 2 C14 C24 CONECT O9 1 C24 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C8 C9 HN2 CONECT C1 3 O1 N1 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 O2 C2 C6 CONECT C8 3 O3 N2 C6 CONECT C9 4 N2 C10 C17 H9 CONECT C10 4 O4 C9 C11 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 O4 O5 C13 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 O8 C13 C15 H14 CONECT C15 4 O6 C14 C16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 O6 O7 C9 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O8 O9 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET ANJ 79 HETNAM ANJ (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]A HETNAM 2 ANJ MINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL HETNAM 3 ANJ (2S)-2-METHYLBUTANOATE FORMUL ANJ C28 H40 N2 O9 RESIDUE ANK 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A N3B CONECT PG 4 O1G O2G N3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT N3B 3 PB PG HN3B CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3B 1 N3B xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET ANK 48 HETNAM ANK 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phospho HETNAM 2 ANK ryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-am HETNAM 3 ANK ine FORMUL ANK C10 H17 N6 O12 P3 RESIDUE ANL 14 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 HN1 HN2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET ANL 14 HETNAM ANL ANILINE FORMUL ANL C6 H7 N1 RESIDUE ANM 38 CONECT C1 3 C9 C13 H1 CONECT C2 4 C3 C16 O2 H2 CONECT C3 4 C2 C4 O4 H3 CONECT C4 4 C3 N1 H41 H42 CONECT C5 3 C6 O2 O3 CONECT C6 4 C5 H61 H62 H63 CONECT C9 3 C1 C10 O1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C1 C12 H13 CONECT C14 4 O1 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 4 C2 C15 N1 H16 CONECT N1 3 C4 C16 HN1 CONECT O1 2 C9 C14 CONECT O2 2 C2 C5 CONECT O3 1 C5 CONECT O4 2 C3 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT HO4 1 O4 END HET ANM 38 HETNAM ANM ANISOMYCIN FORMUL ANM C14 H19 N1 O4 RESIDUE ANN 19 CONECT C8 4 O3 H81 H82 H83 CONECT O3 2 C8 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 END HET ANN 19 HETSYN ANN P-ANISIC ACID HETNAM ANN 4-METHOXYBENZOIC ACID FORMUL ANN C8 H8 O3 RESIDUE ANO 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ANO 49 HETNAM ANO 5-BETA-ANDROSTANE-3,17-DIONE FORMUL ANO C19 H28 O2 RESIDUE ANP 48 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT N3B 3 PG PB HNB1 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B CONECT HNB1 1 N3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ANP 48 HETNAM ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ANP C10 H17 N6 O12 P3 RESIDUE ANQ 20 CONECT O1 1 C1 CONECT C1 3 O1 C81 C2 CONECT C81 3 C1 C8 C82 CONECT C8 3 C81 C7 H8 CONECT C82 3 C81 C21 C51 CONECT C21 3 C82 C2 C3 CONECT C2 3 C1 C21 O2 CONECT O2 1 C2 CONECT C3 3 C21 C4 H3 CONECT C51 3 C82 C6 C5 CONECT C6 3 C51 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C5 3 C51 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 END HET ANQ 20 HETNAM ANQ ACENAPHTHENEQUINONE FORMUL ANQ C12 H6 O2 RESIDUE ANR 48 CONECT C15 3 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C20 C12 CONECT C20 4 C13 H201 H202 H203 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C19 C8 CONECT C19 4 C9 H191 H192 H193 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 4 C6 C17 C18 C2 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C1 H181 H182 H183 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C16 CONECT C16 4 C5 H161 H162 H163 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ANR 48 HETSYN ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLID HETSYN 2 ANR ENE]-1,5,5-TRIMETHYLCYCLOHEXENE HETNAM ANR ANHYDRORETINOL FORMUL ANR C20 H28 RESIDUE ANS 30 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOS3 1 O3S END HET ANS 30 HETSYN ANS DANSYL ACID HETNAM ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACI HETNAM 2 ANS D) FORMUL ANS C12 H13 N1 O3 S1 RESIDUE ANT 40 CONECT C1 4 C2 C4A H11A H12A CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 N4 H3 CONECT N4 3 C3 C5 C4A CONECT C5 3 N4 O5 C5A CONECT O5 1 C5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A O9 CONECT C9A 3 C5A C9 N10 CONECT O9 2 C9 HO9 CONECT N10 3 C9A C11 HN CONECT C11 4 N10 O11 C4A H11 CONECT O11 2 C11 HO1 CONECT C4A 4 C1 N4 C11 H4A CONECT C12 3 C2 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O14 N15 CONECT O14 1 C14 CONECT N15 3 C14 HN51 HN52 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT HO9 1 O9 CONECT HN 1 N10 CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H4A 1 C4A CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN51 1 N15 CONECT HN52 1 N15 END HET ANT 40 HETNAM ANT ANTHRAMYCIN FORMUL ANT C16 H17 N3 O4 RESIDUE ANU 26 CONECT O3' 2 C3' H1 CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2 C1' H2' CONECT O2 2 C2' C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 C2' N1 O4' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT H1 1 O3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET ANU 26 HETSYN ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN HETSYN 2 ANU -6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL) HETSYN 3 ANU -,(2R,3R,3AS,9AR)-(9CI) HETNAM ANU 2,2'-ANHYDROURIDINE FORMUL ANU C9 H10 N2 O5 RESIDUE ANW 36 CONECT NAA 2 CAL CAM CONECT NAB 3 CAM HNAB HNAA CONECT CAC 4 CAD HAC HACA HACB CONECT CAD 4 CAC CAE CAF HAD CONECT CAE 4 CAD HAE HAEA HAEB CONECT CAF 3 CAD CAG CAK CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAQ CONECT CAI 3 CAH CAJ OAS CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAF CAJ HAK CONECT CAL 3 NAA CAP OAS CONECT CAM 3 NAA NAB CAN CONECT CAN 3 CAM CAO CAR CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAL CAO CAQ CONECT CAQ 3 CAH CAP OAT CONECT CAR 3 CAN OAU OAV CONECT OAS 2 CAI CAL CONECT OAT 1 CAQ CONECT OAU 1 CAR CONECT OAV 2 CAR HOAV CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HOAV 1 OAV END HET ANW 36 HETNAM ANW 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyrid HETNAM 2 ANW ine-3-carboxylic acid FORMUL ANW C16 H14 N2 O4 RESIDUE ANX 17 CONECT O1 2 C1 H5 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT N1 3 O41 O42 C5 CONECT O41 1 N1 CONECT O42 1 N1 CONECT C5 3 C4 N1 C6 CONECT C6 3 C1 C5 H6 CONECT H5 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET ANX 17 HETNAM ANX 2,5-DINITROPHENOL FORMUL ANX C6 H4 N2 O5 RESIDUE ANY 82 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N2 O3 CONECT N1 3 C2 C8 HN1 CONECT N2 3 C7 C9 HN2 CONECT O1 2 C1 HO1 CONECT O3 1 C7 CONECT C9 4 N2 C10 C20 H9 CONECT C10 4 C9 O5 C26 H10 CONECT O4 2 C11 C20 CONECT O5 2 C10 C14 CONECT C11 4 O4 C12 C27 H11 CONECT C12 4 C11 C13 O8 H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 O5 C13 O6 CONECT O6 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O8 C22 O9 CONECT C22 4 C21 C23 C25 H22 CONECT C26 4 C10 H261 H262 H263 CONECT O9 1 C21 CONECT C27 4 C11 H271 H272 H273 CONECT C23 4 C22 C24 H231 H232 CONECT C17 4 C16 C18 H171 H172 CONECT C8 3 N1 O2 H8 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT C18 4 C17 C19 H181 H182 CONECT O2 1 C8 CONECT C19 4 C18 C28 H191 H192 CONECT C28 4 C19 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET ANY 82 HETSYN ANY ANTIMYCIN HETNAM ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOY HETNAM 2 ANY LAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7 HETNAM 3 ANY -YL ESTER FORMUL ANY C29 H42 N2 O9 RESIDUE ANZ 50 CONECT CB 4 CG O1 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 B CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' B CONECT C1' 4 N9 O4' C2' H1' CONECT F 1 CE1 CONECT O1 2 CB B CONECT B 4 CD2 O3' O2' O1 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET ANZ 50 HETNAM ANZ [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROX HETNAM 2 ANZ Y-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ANZ C17 H17 B1 F1 N5 O8 P1 1- RESIDUE AO1 50 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 S3 H21A H22A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C8 N7 H6 CONECT C8 4 C6 C9 O24 H8 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 C14 H11 CONECT C12 3 C11 C15 C19 CONECT O13 1 C9 CONECT C14 4 C11 H141 H142 H143 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C12 C18 C23 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT O24 2 C8 H24 CONECT N7 3 C6 HN71 HN72 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET AO1 50 HETNAM AO1 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-(( HETNAM 2 AO1 S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE FORMUL AO1 C19 H26 N2 O2 S1 RESIDUE AO2 49 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 4 C8 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 N15 H14 CONECT N15 3 N14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 H221 H222 H223 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AO2 49 HETNAM AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-M HETNAM 2 AO2 ETHYLPHENYL)HYDRAZIDE FORMUL AO2 C17 H27 N3 O2 RESIDUE AO3 85 CONECT C1 4 C2 O5 O14 H2 CONECT C2 4 C1 C3 N2 H6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C11 4 C12 O15 O24 H11 CONECT C12 4 C11 C13 N12 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT C17 3 C18 N12 O17 CONECT C18 4 C17 H181 H182 H183 CONECT N12 3 C12 C17 H8 CONECT O13 2 C13 H7 CONECT O14 2 C1 C14 CONECT O15 2 C11 C15 CONECT O16 2 C16 H16 CONECT O17 1 C17 CONECT C21 4 C22 C25 O27 H21 CONECT C22 4 C21 C23 N22 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 O24 H24 CONECT C25 4 C21 C24 C26 H25 CONECT C26 4 C25 O26 H261 H262 CONECT C27 3 N22 N27 O27 CONECT C28 4 N27 H281 H282 H283 CONECT C29 4 N27 H291 H292 H293 CONECT N22 2 C22 C27 CONECT N27 3 C27 C28 C29 CONECT O23 2 C23 H1 CONECT O24 2 C11 C24 CONECT O26 2 C26 H26 CONECT O27 2 C21 C27 CONECT H2 1 C1 CONECT H6 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H8 1 N12 CONECT H7 1 O13 CONECT H16 1 O16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H1 1 O23 CONECT H26 1 O26 END HET AO3 85 HETSYN AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYD HETSYN 2 AO3 RO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL- HETSYN 3 AO3 2-(ACETYLAMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALL HETSYN 4 AO3 OPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE HETNAM AO3 ALLOSAMIDIN FORMUL AO3 C25 H42 N4 O14 RESIDUE AO5 45 CONECT C1 4 C2 C3 S4 H1 CONECT C2 4 C1 H21 H22A H23 CONECT C3 4 C1 H31 H32 H33 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 C9 H7 CONECT N8 3 C7 HN81 HN82 CONECT C9 4 C7 O10 C11 H9 CONECT O10 2 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 N14 H13 CONECT N14 3 N13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL23 CONECT C22 3 C17 C21 H22 CONECT CL23 1 C21 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET AO5 45 HETNAM AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENT HETNAM 2 AO5 ANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE FORMUL AO5 C15 H22 Cl1 N3 O3 S1 RESIDUE AO9 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 O31 C32 N5' CONECT O31 1 C30 CONECT C32 3 C30 N33 C36 CONECT N33 3 C32 C34 C39 CONECT C34 3 N33 N35 S37 CONECT N35 2 C34 C36 CONECT C36 3 C32 N35 H36 CONECT S37 2 C34 C38 CONECT C38 3 S37 C39 H38 CONECT C39 3 N33 C38 H39 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C30 C5' HN5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET AO9 43 HETNAM AO9 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)a HETNAM 2 AO9 mino]cytidine FORMUL AO9 C15 H16 N6 O5 S1 RESIDUE AOA 11 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT N1 3 O1 H1N1 H1N2 CONECT O1 2 C1 N1 CONECT C2 3 C1 O2 O3 CONECT O2 2 C2 H2 CONECT O3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 O2 END HET AOA 11 HETNAM AOA (AMINOOXY)ACETIC ACID FORMUL AOA C2 H5 N1 O3 RESIDUE AOC 37 CONECT CAA 2 CAE HAA CONECT CAE 2 CAA CAH CONECT CAH 4 CAE O5' HAH1 HAH2 CONECT O5' 2 CAH C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT HAA 1 CAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET AOC 37 HETNAM AOC 5'-O-prop-2-yn-1-yladenosine FORMUL AOC C13 H15 N5 O4 RESIDUE AOD 36 CONECT OAA 2 CAN H15 CONECT OAB 2 CAO H16 CONECT OAC 1 CAN CONECT OAD 1 CAO CONECT BRAE 1 CAP CONECT CAF 3 CAG CAP HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAJ 4 CAI CAS HAJ HAJA CONECT CAK 4 CAI CAT HAK HAKA CONECT CAL 4 CAS CAT HAL HALA CONECT NAM 3 CAQ CAS HNAM CONECT CAN 3 OAA OAC CAR CONECT CAO 3 OAB OAD CAT CONECT CAP 3BRAE CAF CAH CONECT CAQ 3 CAG NAM CAR CONECT CAR 3 CAH CAN CAQ CONECT CAS 4 CAJ CAL NAM HAS CONECT CAT 4 CAK CAL CAO HAT CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT H15 1 OAA CONECT H16 1 OAB END HET AOD 36 HETNAM AOD 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic a HETNAM 2 AOD cid FORMUL AOD C14 H16 Br1 N1 O4 RESIDUE AOE 93 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 C19 HC7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 HC71 CONECT C18 4 C13 H181 H182 H183 CONECT O17 2 C17 HO71 CONECT C19 4 C7 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 O29 N29 CONECT O29 1 C29 CONECT N29 3 C29 C30 C31 CONECT C30 4 N29 H301 H302 H303 CONECT C31 4 N29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC71 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO71 1 O17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET AOE 93 HETNAM AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-ME HETNAM 2 AOE THYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA HETNAM 3 AOE [A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE FORMUL AOE C34 H55 N1 O3 RESIDUE AOF 38 CONECT C2 3 N3 N1 O2 CONECT N3 3 C2 C4 H1 CONECT O4 1 C4 CONECT C5 3 C6 C4 N5 CONECT C6 3 C5 N1' N1 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H2 CONECT O2P 2 P H3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' C3' H6 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 O4' C2' N1' H11 CONECT N1' 3 C6 C1' H12 CONECT N1 3 C2 C6 H13 CONECT O2 1 C2 CONECT C4 3 N3 O4 C5 CONECT N5 3 C5 H14 H15 CONECT H1 1 N3 CONECT H2 1 O1P CONECT H3 1 O2P CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 N1' CONECT H13 1 N1 CONECT H14 1 N5 CONECT H15 1 N5 END HET AOF 38 HETNAM AOF N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)- HETNAM 2 AOF 5-O-phosphono-beta-D-ribofuranosylamine FORMUL AOF C9 H15 N4 O9 P1 RESIDUE AOG 49 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N3 3 C3 HN31 HN32 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET AOG 49 HETNAM AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5 HETNAM 2 AOG -DIOL FORMUL AOG C14 H29 N1 O5 RESIDUE AOI 51 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 C10 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 C14 H14 CONECT C9 4 C8 C10 C11 H15 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H16 H17 CONECT C12 4 C11 C13 H18 H19 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H20 CONECT C15 4 C14 C16 H21 H22 CONECT C16 4 C15 C17 H23 H24 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H25 H26 H27 CONECT C19 4 C10 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 END HET AOI 51 HETSYN AOI (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxya HETSYN 2 AOI ndrostan-17-one HETNAM AOI Androsterone FORMUL AOI C19 H30 O2 RESIDUE AOL 21 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C5 H1 CONECT O1 2 C1 HO1 CONECT C5 4 C4 C1 N5 H5 CONECT N5 3 C5 HN51 HN52 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET AOL 21 HETNAM AOL (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL FORMUL AOL C5 H11 N1 O4 RESIDUE AOM 53 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O3 2 C3 HO3 CONECT O17 2 C17 HO17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO3 1 O3 CONECT HO17 1 O17 END HET AOM 53 HETNAM AOM 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL FORMUL AOM C19 H32 O2 RESIDUE AON 53 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O3 2 C3 HO3 CONECT O17 2 C17 HO17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO3 1 O3 CONECT HO17 1 O17 END HET AON 53 HETNAM AON 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL FORMUL AON C19 H32 O2 RESIDUE AOO 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 O21 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT N11 3 C6 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT O21 2 C2 C22 CONECT C22 4 O21 H22 H22A H22B CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET AOO 32 HETSYN AOO Atraton HETNAM AOO N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4 HETNAM 2 AOO -diamine FORMUL AOO C9 H17 N5 O1 RESIDUE AOP 25 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 O4 HN3 CONECT O4 2 N3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AOP 25 HETNAM AOP PENTYLOXYAMINO-ACETALDEHYDE FORMUL AOP C7 H15 N1 O2 RESIDUE AOR 26 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD HNE1 HNE2 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET AOR 26 HETNAM AOR N~2~-ACETYL-L-ORNITHINE FORMUL AOR C7 H14 N2 O3 RESIDUE AOS 24 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET AOS 24 HETNAM AOS D-ALLOSE FORMUL AOS C6 H12 O6 RESIDUE AOV 49 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB VG CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O1G 1 VG CONECT O2G 2 VG H2G1 CONECT O3G 2 VG H3G1 CONECT O4G 2 VG H4G1 xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 CONECT H2G1 1 O2G CONECT H3G1 1 O3G CONECT H4G1 1 O4G END HET AOV 49 HETNAM AOV ADP ORTHOVANADATE FORMUL AOV C10 H17 N5 O14 P2 V1 RESIDUE AOX 51 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C10 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C14 H13 CONECT C9 4 C8 C10 C11 H14 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 3 C13 C16 O17 CONECT C18 4 C13 H24 H25 H26 CONECT C19 4 C10 H27 H28 H29 CONECT O3 2 C3 H30 CONECT O17 1 C17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 O3 END HET AOX 51 HETSYN AOX Epiandrosterone HETNAM AOX (3Beta,5alpha)-3-Hydroxyandrostan-17-one FORMUL AOX C19 H30 O2 RESIDUE AP 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 3 N1 C2 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C11 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C12 CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C12 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C11 CONECT C11 3 C3A C1A C12 CONECT C12 3 C5A C8A C11 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET AP 28 HETNAM AP N-1-AMINOPYRENE FORMUL AP C16 H11 N1 RESIDUE AP0 76 CONECT O7N 2 C7N HO7 CONECT C7N 4 O7N C8N C3N H7 CONECT C8N 4 C7N H81 H82 H83 CONECT C3N 3 C7N C4N C2N CONECT C4N 4 C3N C5N H41 H42 CONECT C5N 3 C4N C6N H5 CONECT C6N 3 C5N N1N H6 CONECT C2N 3 C3N N1N H2 CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1' CONECT C2D 4 C1D O2D C3D H14 CONECT O2D 2 C2D H15 CONECT C3D 4 C2D O3D C4D H12 CONECT O3D 2 C3D H13 CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 2 PN HO2 CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA H1 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12X CONECT C4B 4 C5B O4B C3B H3 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H4 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H8 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H111 CONECT N1A 2 C6A C2A CONECT HO7 1 O7N CONECT H7 1 C7N CONECT H81 1 C8N CONECT H82 1 C8N CONECT H83 1 C8N CONECT H41 1 C4N CONECT H42 1 C4N CONECT H5 1 C5N CONECT H6 1 C6N CONECT H2 1 C2N CONECT H1' 1 C1D CONECT H14 1 C2D CONECT H15 1 O2D CONECT H12 1 C3D CONECT H13 1 O3D CONECT H4' 1 C4D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HO2 1 O2N CONECT H1 1 O2A CONECT H11 1 C5B CONECT H12X 1 C5B CONECT H3 1 C4B CONECT H4 1 C1B CONECT H2' 1 C2B CONECT H8 1 O2B CONECT H3' 1 C3B CONECT H9 1 O3B CONECT H10 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H111 1 C2A END HET AP0 76 HETNAM AP0 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED FORMUL AP0 C22 H32 N6 O14 P2 RESIDUE AP1 97 CONECT C1 3 C2 O43 O44 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O45 CONECT C9 4 C8 C10 C46 H9 CONECT C10 3 C9 C11 C47 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O17 CONECT C13 3 C12 C14 O48 CONECT C14 3 C13 O15 C47 CONECT O15 2 C14 C18 CONECT C16 4 C46 H161 H162 H163 CONECT O17 2 C12 C20 CONECT C18 4 O15 H181 H182 H183 CONECT C19 4 O48 H191 H192 H193 CONECT C20 4 O17 H201 H202 H203 CONECT C21 4 O50 H211 H212 H213 CONECT C22 3 C23 C25 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C35 H24 CONECT C25 3 C22 C26 C41 CONECT C26 4 C25 C27 O43 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 O49 CONECT C32 3 C31 C33 O50 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C24 O36 C41 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT C41 3 C25 C35 H41 CONECT C42 4 O49 H421 H422 H423 CONECT N7 3 C2 C6 C8 CONECT O43 2 C1 C26 CONECT O44 1 C1 CONECT O45 1 C8 CONECT C46 4 C9 C16 H461 H462 CONECT C47 3 C10 C14 H47 CONECT O48 2 C13 C19 CONECT O49 2 C31 C42 CONECT O50 2 C21 C32 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 END HET AP1 97 HETNAM AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHO HETNAM 2 AP1 XY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PH HETNAM 3 AP1 ENOXY}-ACETIC ACID FORMUL AP1 C38 H47 N1 O11 RESIDUE AP2 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C3A 4 PB PA H3A1 H3A2 CONECT PA 4 C3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT H3A1 1 C3A CONECT H3A2 1 C3A xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AP2 44 HETNAM AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL AP2 C11 H17 N5 O9 P2 RESIDUE AP3 37 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 C9 C10 CONECT O22 2 C21 HOM CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO CONECT N7 3 C3 C6 HN7 CONECT C9 4 C21 H91 H92 H93 CONECT C10 4 C21 H101 H102 H103 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AP3 37 HETNAM AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-TH HETNAM 2 AP3 IAZOLIDINE-4-CARBOXYLIC ACID FORMUL AP3 C11 H19 N1 O5 S1 RESIDUE AP4 25 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 C13 CONECT C6 4 N5 C7 C11 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C10 HN8 CONECT C10 3 N1 N8 C9 CONECT C9 3 C4 N5 C10 CONECT C11 4 C6 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 N5 O12 O14 CONECT O14 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 END HET AP4 25 HETSYN AP4 5,6-CYCLIC-TETRAHYDROPTERIDINE HETNAM AP4 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA- HETNAM 2 AP4 CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE FORMUL AP4 C8 H9 N5 O3 RESIDUE AP5 86 CONECT PA 4 O1A O2A O3A O5F CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5J CONECT O1E 1 PE CONECT O2E 2 PE HOE2 CONECT O5F 2 PA C5F CONECT C5F 4 O5F C4F H51A H52A CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3A CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2A CONECT C1F 4 O4F C2F N9A H1F CONECT N9A 3 C1F C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5J 2 PE C5J CONECT C5J 4 O5J C4J H51B H52B CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HO3B CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HO2B CONECT C1J 4 O4J C2J N9B H1J CONECT N9B 3 C1J C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H61B H62B CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOD2 1 O2D xxCONECT HOE2 1 O2E CONECT H51A 1 C5F CONECT H52A 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3A 1 O3F CONECT H2F 1 C2F CONECT HO2A 1 O2F CONECT H1F 1 C1F CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51B 1 C5J CONECT H52B 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HO3B 1 O3J CONECT H2J 1 C2J CONECT HO2B 1 O2J CONECT H1J 1 C1J CONECT H8B 1 C8B CONECT H61B 1 N6B CONECT H62B 1 N6B CONECT H2B 1 C2B END HET AP5 86 HETNAM AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE FORMUL AP5 C20 H29 N10 O22 P5 RESIDUE AP6 32 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C9 CONECT N4 3 C4 HN41 HN42 CONECT C9 3 C4 C10 N5 CONECT C10 3 N1 C9 N8 CONECT N5 3 C9 C6 HN5 CONECT C6 4 N5 C7 C11 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C10 C7 HN8 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C11 C15 H16 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET AP6 32 HETNAM AP6 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE FORMUL AP6 C12 H14 N6 RESIDUE AP7 38 CONECT C1' 4 N9 C2' O4' H1' CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C4 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'' H5' CONECT O5' 2 C5' P CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT OP3 2 P HOP3 CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'' 1 C5' CONECT H5' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET AP7 38 HETNAM AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE FORMUL AP7 C10 H15 N5 O7 P1 1+ RESIDUE AP8 177 CONECT O13 1 C54 CONECT C54 3 O13 C55 O3 CONECT C55 4 C54 C56 N3 H55 CONECT C56 4 C55 O14 H561 H562 CONECT O14 2 C56 C57 CONECT C57 4 O14 H573 H572 H571 CONECT N3 3 C55 C59 C58 CONECT C59 4 N3 H593 H592 H591 CONECT C58 4 N3 H583 H582 H581 CONECT O3 2 C54 C7 CONECT C7 4 O3 C6 C8 H7 CONECT C6 4 C7 C5 H62 H61 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C23 CONECT C8 4 C7 C35 C9 H8 CONECT C35 4 C8 H353 H352 H351 CONECT C9 4 C8 O4 C10 H9 CONECT O4 2 C9 HO4 CONECT C10 4 C9 C36 C11 H10 CONECT C36 4 C10 H363 H362 H361 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C13 C53 CONECT C53 4 O5 H533 H532 H531 CONECT C14 3 C13 C37 C15 CONECT C37 4 C14 H373 H372 H371 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C38 C18 H17 CONECT C38 4 C17 H383 H382 H381 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 O6 C20 H19 CONECT O6 2 C19 C52 CONECT C52 4 O6 H523 H522 H521 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 O2 C22 C24 H23 CONECT C24 4 C23 C39 C25 H24 CONECT C39 4 C24 H393 H392 H391 CONECT C25 4 C24 O7 C26 H25 CONECT O7 2 C25 HO7 CONECT C26 4 C25 C40 C27 H26 CONECT C40 4 C26 H403 H402 H401 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 O8 C30 H29 CONECT O8 2 C29 C47 CONECT C47 3 O8 C48 O12 CONECT C48 4 C47 C49 N2 H48 CONECT C49 4 C48 H493 H492 H491 CONECT N2 3 C48 C51 C50 CONECT C51 4 N2 H513 H512 H511 CONECT C50 4 N2 H503 H502 H501 CONECT O12 1 C47 CONECT C30 4 C29 C41 C31 H30 CONECT C41 4 C30 H413 H412 H411 CONECT C31 4 C30 O9 C32 H31 CONECT O9 2 C31 C45 CONECT C45 3 O9 O11 C46 CONECT O11 1 C45 CONECT C46 4 C45 H46 H462 H461 CONECT C32 4 C31 C42 C33 H32 CONECT C42 4 C32 H423 H422 H421 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N1 H34 CONECT N1 3 C34 C44 C43 CONECT C44 4 N1 H443 H442 H441 CONECT C43 3 N1 O10 H43 CONECT O10 1 C43 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H573 1 C57 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H583 1 C58 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H7 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H523 1 C52 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H393 1 C39 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H25 1 C25 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H513 1 C51 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H503 1 C50 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H30 1 C30 CONECT H413 1 C41 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H31 1 C31 CONECT H46 1 C46 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H32 1 C32 CONECT H423 1 C42 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H43 1 C43 END HET AP8 177 HETSYN AP8 APLYRONINE A HETNAM AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R, HETNAM 2 AP8 9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[F HETNAM 3 AP8 ORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC- HETNAM 4 AP8 10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMET HETNAM 5 AP8 HYL-2-OXOOXACYCLOTETRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O HETNAM 6 AP8 -TRIMETHYLSERINATE FORMUL AP8 C59 H101 N3 O14 RESIDUE AP9 54 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C12 H151 H152 CONECT C12 4 C15 C13 N2 H12 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C16 4 C13 H161 H162 H163 CONECT N2 3 C12 C2 HN2 CONECT C2 3 N2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C9 CONECT C9 4 N9 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C6 3 C5 N1 N6 CONECT N1 2 C2 C6 CONECT N6 3 C6 C1A HN6 CONECT C1A 3 N6 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A N10 C4A CONECT N10 3 C3A H11 H12A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A CL1 C6A CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT HO1 1 O1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN6 1 N6 CONECT H2A 1 C2A CONECT H11 1 N10 CONECT H12A 1 N10 CONECT H4A 1 C4A CONECT H6A 1 C6A END HET AP9 54 HETSYN AP9 AMINOPURVALANOL HETNAM AP9 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL- HETNAM 2 AP9 9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL FORMUL AP9 C19 H26 Cl1 N7 O1 RESIDUE APA 27 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 O2 C3 H11 CONECT O2 2 C2 H12 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C4' N1 N2 CONECT N1 3 C HN11 HN12 CONECT N2 2 C HN2 CONECT HXT 1 OXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H11 1 C2 CONECT H12 1 O2 END HET APA 27 HETNAM APA (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid FORMUL APA C10 H12 N2 O3 RESIDUE APB 18 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 HN11 HN12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET APB 18 HETNAM APB M-AMINOPHENYLBORONIC ACID FORMUL APB C6 H8 B1 N1 O2 RESIDUE APC 49 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A C3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PB PA H3A1 H3A2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET APC 49 HETSYN APC ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE HETNAM APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL APC C11 H18 N5 O12 P3 RESIDUE APD 26 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ C5 CONECT CZ 3 CE1 CE2 HZ CONECT C5 4 CE2 H5C1 H5C2 H5C3 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT HXT 1 OXT END HET APD 26 HETNAM APD 3-METHYLPHENYLALANINE FORMUL APD C10 H13 N1 O2 RESIDUE APE 25 CONECT N 3 CA H H2 CONECT CA 4 N CB NHO HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA C HN CONECT C 3 NHO O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET APE 25 HETNAM APE (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID FORMUL APE C9 H12 N2 O2 RESIDUE APF 30 CONECT CN2 4 CN1 HC21 HC22 HC23 CONECT CN1 3 CN2 ON1 N3 CONECT ON1 1 CN1 CONECT N3 3 CN1 C3 HN3 CONECT C3 4 N3 C2 C4 H3 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 F11 F12 F13 CONECT C4 4 C3 CP1 H41 H42 CONECT O2 1 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT HC21 1 CN2 CONECT HC22 1 CN2 CONECT HC23 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 END HET APF 30 HETNAM APF 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACET HETNAM 2 APF YL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) FORMUL APF C12 H12 F3 N1 O2 RESIDUE APG 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 4 C3 O17 C13 C14 CONECT O17 2 C12 HO17 CONECT C13 3 C12 O14 O15 CONECT C14 4 C12 H141 H142 H143 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO17 1 O17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO15 1 O15 END HET APG 22 HETNAM APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID) FORMUL APG C9 H10 O3 RESIDUE APH 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT HXT 1 OXT END HET APH 28 HETSYN APH D-BETA(4-AMIDINOPHENYL)-ALANINE HETNAM APH P-AMIDINOPHENYL-3-ALANINE FORMUL APH C10 H13 N3 O2 RESIDUE API 27 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 N6 H6 CONECT C7 3 C6 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT N2 3 C2 HN21 HN22 CONECT N6 3 C6 HN61 HN62 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET API 27 HETNAM API 2,6-DIAMINOPIMELIC ACID FORMUL API C7 H14 N2 O4 RESIDUE APJ 41 CONECT N1 2 C9 C10 CONECT N2 2 C9 C12 CONECT N3 3 C10 C13 HN3 CONECT N4 3 N5 C13 HN4 CONECT N5 2 N4 C14 CONECT N6 3 C9 C19 HN6 CONECT N7 3 C22 C25 HN7 CONECT N8 2 C21 C25 CONECT C9 3 N1 N2 N6 CONECT C10 3 N1 N3 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N2 C11 H12 CONECT C13 3 N3 N4 C15 CONECT C14 3 N5 C15 C16 CONECT C15 3 C13 C14 H15 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT C19 3 N6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 N8 C20 C22 CONECT C22 3 N7 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 N7 N8 H25 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN4 1 N4 CONECT HN7 1 N7 END HET APJ 41 HETNAM APJ N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazo HETNAM 2 APJ l-5-yl)pyrimidine-2,4-diamine FORMUL APJ C17 H16 N8 RESIDUE APK 57 CONECT O 1 C CONECT C 3 O CA HC CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE P HZ CONECT P 4 NZ O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HC 1 C CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET APK 57 HETNAM APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOS HETNAM 2 APK PHORYL]ADENOSINE FORMUL APK C16 H26 N7 O7 P1 RESIDUE APL 33 CONECT CN2 4 CN1 HC21 HC22 HC23 CONECT CN1 3 CN2 ON1 N3 CONECT ON1 1 CN1 CONECT N3 3 CN1 C3 HN3 CONECT C3 4 N3 C2 C4 H3 CONECT C2 4 C3 C1 OY OX CONECT C1 4 C2 F11 F12 F13 CONECT C4 4 C3 CP1 H41 H42 CONECT OY 2 C2 HY CONECT OX 2 C2 HX CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT HC21 1 CN2 CONECT HC22 1 CN2 CONECT HC23 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HY 1 OY CONECT HX 1 OX CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 END HET APL 33 HETNAM APL N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETA HETNAM 2 APL MIDE FORMUL APL C12 H14 F3 N1 O3 RESIDUE APM 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CF 3 CE1 NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT HXT 1 OXT END HET APM 28 HETNAM APM M-AMIDINOPHENYL-3-ALANINE FORMUL APM C10 H13 N3 O2 RESIDUE APN 37 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET APN 37 HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE FORMUL APN C11 H16 N7 O3 1+ RESIDUE APO 18 CONECT C1 4 N2 C3 C6 HC1 CONECT N2 3 C1 HN21 HN22 CONECT C3 3 C1 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 4 C1 P7 HC61 HC62 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 HO8 CONECT O9 2 P7 HO9 CONECT O10 1 P7 CONECT HC1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 xxCONECT HO8 1 O8 xxCONECT HO9 1 O9 END HET APO 18 HETNAM APO D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID FORMUL APO C3 H8 N1 O5 P1 RESIDUE APP 25 CONECT N1 3 C C2 C6 CONECT C 3 N1 O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT C2 4 N1 C' C3 H2 CONECT C' 3 C2 O1 O2 CONECT O1 1 C' CONECT O2 2 C' HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET APP 25 HETNAM APP 1-ACETYL-2-CARBOXYPIPERIDINE FORMUL APP C8 H13 N1 O3 RESIDUE APQ 34 CONECT C10 4 C11 S1 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT S1 2 C10 C9 CONECT C9 4 S1 C2 H91 H92 CONECT C2 3 C9 C3 C1 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N1 N2 CONECT N1 3 C8 C7 HN11 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 N4 C1 CONECT N4 3 C6 HN41 HN42 CONECT C1 3 C2 C6 H11 CONECT N2 3 C8 HN21 HN22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET APQ 34 HETNAM APQ 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE FORMUL APQ C12 H16 N4 O1 S1 RESIDUE APR 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H'1 CONECT C2' 4 C1' O2' C3' H'2 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H'3 CONECT O3' 2 C3' HO'3 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5R1 H5R2 CONECT O4D 2 C1D C4D CONECT O1D 2 C1D HOR1 CONECT C1D 4 O4D O1D C2D HR'1 CONECT O2D 2 C2D HOR2 CONECT C2D 4 C1D O2D C3D HR'2 CONECT O3D 2 C3D HOR3 CONECT C3D 4 C2D O3D C4D HR'3 CONECT C4D 4 C5D O4D C3D HR'4 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H'1 1 C1' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'4 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H5R1 1 C5D CONECT H5R2 1 C5D CONECT HOR1 1 O1D CONECT HR'1 1 C1D CONECT HOR2 1 O2D CONECT HR'2 1 C2D CONECT HOR3 1 O3D CONECT HR'3 1 C3D CONECT HR'4 1 C4D END HET APR 59 HETNAM APR ADENOSINE-5-DIPHOSPHORIBOSE FORMUL APR C15 H23 N5 O14 P2 RESIDUE APS 25 CONECT C7 4 C8 N4 H72 H71 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 H93 H92 H91 CONECT C4 3 C3 N4 N1 CONECT C3 3 C4 C2 N3 CONECT C2 3 C3 N2 N5 CONECT N2 2 C2 C1 CONECT C1 3 N2 N1 H1C1 CONECT N5 3 C2 H52 H51 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H1 1 O1 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H1C1 1 C1 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H6 1 C6 END HET APS 25 HETNAM APS 9-HYDROXYPROPYLADENINE, S-ISOMER FORMUL APS C8 H11 N5 O1 RESIDUE APT 36 CONECT C8 4 C13 N4 H82 H81 CONECT N9 2 C9 C14 CONECT C9 3 N9 N3 C12 CONECT N3 3 C9 C10 H3 CONECT C10 3 N3 N2 N1 CONECT N2 3 C10 H21 H22 CONECT N1 2 C10 C11 CONECT C11 3 N1 O6 C12 CONECT O6 2 C11 HO6 CONECT C12 3 C9 C11 N7 CONECT N7 2 C12 C13 CONECT C13 3 C8 N7 C14 CONECT C14 3 N9 C13 H9 CONECT N4 3 C8 C6 HN4 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT C7 3 C3 O2 O3 CONECT O2 2 C7 HO2 CONECT O3 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HO6 1 O6 CONECT H9 1 C14 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 END HET APT 36 HETSYN APT PTERIC ACID HETNAM APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PT HETNAM 2 APT ERIDIN-1-IUM FORMUL APT C14 H13 N6 O3 1+ RESIDUE APU 68 CONECT PA 4 O1A O2A O3B O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 C5B HO5A CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 PA C3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D PU CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O5D 2 PA C5D CONECT C5D 4 C4D O5D H51U H52U CONECT PU 4 O3D O1X O2X O3X CONECT O1X 1 PU CONECT O2X 2 PU HO2U CONECT O3X 2 PU HO3U xxCONECT HOA2 1 O2A CONECT HO5A 1 O5B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H51U 1 C5D CONECT H52U 1 C5D xxCONECT HO2U 1 O2X xxCONECT HO3U 1 O3X END HET APU 68 HETNAM APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE FORMUL APU C19 H25 N7 O15 P2 RESIDUE APV 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 N29 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C16 C30 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 H32 CONECT C33 4 C32 O32 H331 H332 CONECT O42 1 C31 CONECT O32 2 C33 HA CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HA 1 O32 CONECT H43 1 O43 END HET APV 43 HETSYN APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N HETNAM APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7- HETNAM 2 APV OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACI HETNAM 3 APV D FORMUL APV C13 H19 N3 O7 S1 RESIDUE APW 42 CONECT MG 2 O2A O2B CONECT O2A 2 MG PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B N3B CONECT O1B 1 PB CONECT O2B 2 MG PB CONECT N3B 3 PB H3B1 H3B2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H3B1 1 N3B CONECT H3B2 1 N3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET APW 42 HETSYN APW MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE HETNAM APW {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(H HETNAM 2 APW YDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM FORMUL APW C10 H14 Mg1 N6 O9 P2 RESIDUE APX 69 CONECT PM 4 O6M O7M O3N O5M CONECT O6M 1 PM CONECT O7M 2 PM HOM7 CONECT O3N 2 PM PA CONECT O5M 2 PM C5M CONECT C5M 4 O5M C4M H5M2 H5M1 CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M H3O1 CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M H2O1 CONECT C1M 4 O4M C2M O1N H1M CONECT O1N 2 C1M H1N CONECT PA 4 O3N O6B O7B O5B CONECT O6B 1 PA CONECT O7B 2 PA HOB7 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B2 H5B1 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H3O2 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2 CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 4 C4A C2A H3A HN3A CONECT C2A 4 N3A N1A HC2A H2A CONECT N1A 3 C2A C6A H1A CONECT C6A 4 N1A C5A N6A HC6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A H6A2 H6A1 CONECT P2 4 O2B OP1 OP2 OP3 CONECT OP1 1 P2 CONECT OP2 2 P2 HOP2 CONECT OP3 2 P2 HOP3 CONECT HC2A 1 C2A xxCONECT HOM7 1 O7M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT H3O1 1 O3M CONECT H2M 1 C2M CONECT H2O1 1 O2M CONECT H1M 1 C1M CONECT H1N 1 O1N xxCONECT HOB7 1 O7B CONECT H5B2 1 C5B CONECT H5B1 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H3O2 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H3A 1 N3A CONECT HN3A 1 N3A CONECT H2A 1 C2A CONECT H1A 1 N1A CONECT HC6A 1 C6A CONECT H8A 1 C8A CONECT H6A2 1 N6A CONECT H6A1 1 N6A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET APX 69 HETNAM APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE FORMUL APX C15 H29 N5 O17 P3 1+ RESIDUE APY 16 CONECT N 3 CM HN1 HN2 CONECT CM 4 N C2 HM1 HM2 CONECT C2 3 CM C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET APY 16 HETNAM APY 2-AMINOMETHYL-PYRIDINE FORMUL APY C6 H8 N2 RESIDUE APZ 20 CONECT N10 3 C5 N7 H10 CONECT C5 3 N10 O11 C2 CONECT O11 1 C5 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C12 H6 CONECT C12 3 C6 C9 H12 CONECT C9 3 C12 C4 N13 CONECT C4 3 C9 C1 H4 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 O8 N7 CONECT O8 1 C3 CONECT N7 3 N10 C3 H7 CONECT N13 3 C9 H131 H132 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H131 1 N13 CONECT H132 1 N13 END HET APZ 20 HETNAM APZ 4-AMINOPHTHALHYDRAZIDE FORMUL APZ C8 H7 N3 O2 RESIDUE AQ2 55 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 C04 H02 CONECT C03 4 C02 H031 H032 H033 CONECT C04 3 C02 C05 N02 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 C10 CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 N01 H09 CONECT N01 2 C09 C10 CONECT C10 3 C06 N01 N02 CONECT N02 3 C04 C10 HA CONECT C11 3 C07 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S01 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S01 4 C14 O01 O02 N1 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N1 3 S01 C17 H1 CONECT C17 4 N1 C18 C1 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 S H191 H192 CONECT S 4 C19 O03 O1 C20 CONECT O03 1 S CONECT O1 1 S CONECT C20 4 S C1 H201 H202 CONECT C1 4 C17 C20 H11C H12C CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H05 1 C05 CONECT HA 1 N02 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET AQ2 55 HETNAM AQ2 N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-met HETNAM 2 AQ2 hylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonam HETNAM 3 AQ2 ide FORMUL AQ2 C21 H25 N3 O4 S2 RESIDUE AQ4 52 CONECT C1 2 C2 H1 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 C22 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 N1 C20 CONECT N1 3 C5 C6 H3 CONECT C6 3 N1 C7 N3 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 O1 C13 CONECT O1 2 C9 C10 CONECT C10 4 O1 C11 H5 H6 CONECT C11 4 C10 O2 H7 H8 CONECT O2 2 C11 C12 CONECT C12 4 O2 H9 H10 H11 CONECT C13 3 C9 O3 C17 CONECT O3 2 C13 C14 CONECT C14 4 O3 C15 H12 H13 CONECT C15 4 C14 O4 H14 H15 CONECT O4 2 C15 C16 CONECT C16 4 O4 H16 H17 H18 CONECT C17 3 C13 C18 H19 CONECT C18 3 C7 C17 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 N3 H20 CONECT N3 2 C6 C19 CONECT C20 3 C5 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C3 C21 H23 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C22 END HET AQ4 52 HETSYN AQ4 ERLOTINIB HETNAM AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLP HETNAM 2 AQ4 HENYL)AMINE FORMUL AQ4 C22 H23 N3 O4 RESIDUE AQA 20 CONECT O6A 1 C6 CONECT C6 3 O6A O6B C5 CONECT O6B 2 C6 H6B CONECT C5 3 C6 O5 C4 CONECT O5 2 C5 C1 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HB CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HA CONECT H6B 1 O6B CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT HA 1 O1 END HET AQA 20 HETNAM AQA 4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONIC ACID FORMUL AQA C6 H8 O6 RESIDUE AQB 86 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAR CONECT C5 3 C4 C6 CAU CONECT C6 3 N1 C5 NBE CONECT CAA 4 NBR HAA HAAA HAAB CONECT CAB 4 NBR HAB HABA HABB CONECT CAC 4 CBT HAC HACA HACB CONECT CAD 4 CBT HAD HADA HADB CONECT CAE 4 CBT HAE HAEA HAEB CONECT NAF 3 CBH HNAF HNAA CONECT OAG 1 CBF CONECT OAH 1 CBG CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CBH HAJ CONECT CAK 3 CAI CBL HAK CONECT CAL 3 CAN CBI HAL CONECT CAM 3 CAO CBI HAM CONECT CAN 3 CAL CBJ HAN CONECT CAO 3 CAM CBJ HAO CONECT CAP 3 CAR CBK HAP CONECT CAR 3 C4 CAP HAR CONECT CAS 3 CBH CBL HAS CONECT CAT 3 CBM CBN HAT CONECT CAU 3 C5 CBK HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBF HAW HAWA CONECT CAX 4 CAV NBR HAX HAXA CONECT NBA 2 CBM NBS CONECT NBB 3 CBF CBK HNBB CONECT NBC 3 CBG CBI HNBC CONECT NBD 3 CBG CBN HNBD CONECT NBE 3 C6 CBJ HNBE CONECT CBF 3 OAG CAW NBB CONECT CBG 3 OAH NBC NBD CONECT CBH 3 NAF CAJ CAS CONECT CBI 3 CAL CAM NBC CONECT CBJ 3 CAN CAO NBE CONECT CBK 3 CAP CAU NBB CONECT CBL 3 CAK CAS NBS CONECT CBM 3 CAT NBA CBT CONECT CBN 3 CAT NBD NBS CONECT NBR 3 CAA CAB CAX CONECT NBS 3 NBA CBL CBN CONECT CBT 4 CAC CAD CAE CBM CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HNBE 1 NBE CONECT HNBD 1 NBD END HET AQB 86 HETNAM AQB N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5 HETNAM 2 AQB -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(di HETNAM 3 AQB methylamino)butanamide FORMUL AQB C34 H40 N10 O2 RESIDUE AQC 28 CONECT C4A 3 C1A C10 C4 CONECT C1A 3 C4A C9 C1 CONECT C9 3 C1A C8A O9 CONECT C8A 3 C9 C5A C8 CONECT C5A 3 C8A C10 C5 CONECT C10 3 C4A C5A O10 CONECT C4 3 C4A C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C1L CONECT C1 3 C1A C2 H1 CONECT C8 3 C8A C7 H8 CONECT C5 3 C5A C6 H5 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C1L 3 C2 N2' O1L CONECT N2' 3 C1L HN2' HN2A CONECT O9 1 C9 CONECT O10 1 C10 CONECT O1L 1 C1L CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN2' 1 N2' CONECT HN2A 1 N2' END HET AQC 28 HETNAM AQC 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide FORMUL AQC C15 H9 N1 O3 RESIDUE AQM 92 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAQ CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NBG CONECT CAA 4 NBT HAA HAAA HAAB CONECT CAB 4 CBW HAB HABA HABB CONECT CAC 4 CBW HAC HACA HACB CONECT CAD 4 CBW HAD HADA HADB CONECT NAE 3 CBJ HNAE HNAA CONECT OAF 1 CBH CONECT OAG 1 CBI CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CBJ HAI CONECT CAJ 3 CAH CBN HAJ CONECT CAK 3 CAM CBK HAK CONECT CAL 3 CAN CBK HAL CONECT CAM 3 CAK CBL HAM CONECT CAN 3 CAL CBL HAN CONECT CAO 3 CAQ CBM HAO CONECT CAQ 3 C4 CAO HAQ CONECT CAR 3 CBJ CBN HAR CONECT CAS 3 CBO CBP HAS CONECT CAT 3 C5 CBM HAT CONECT CAU 4 CAV CBH HAU HAUA CONECT CAV 4 CAU NBU HAV HAVA CONECT CAW 4 CAY NBT HAW HAWA CONECT CAX 4 CAZ NBT HAX HAXA CONECT CAY 4 CAW NBU HAY HAYA CONECT CAZ 4 CAX NBU HAZ HAZA CONECT NBC 2 CBO NBV CONECT NBD 3 CBH CBM HNBD CONECT NBE 3 CBI CBK HNBE CONECT NBF 3 CBI CBP HNBF CONECT NBG 3 C6 CBL HNBG CONECT CBH 3 OAF CAU NBD CONECT CBI 3 OAG NBE NBF CONECT CBJ 3 NAE CAI CAR CONECT CBK 3 CAK CAL NBE CONECT CBL 3 CAM CAN NBG CONECT CBM 3 CAO CAT NBD CONECT CBN 3 CAJ CAR NBV CONECT CBO 3 CAS NBC CBW CONECT CBP 3 CAS NBF NBV CONECT NBT 3 CAA CAW CAX CONECT NBU 3 CAV CAY CAZ CONECT NBV 3 NBC CBN CBP CONECT CBW 4 CAB CAC CAD CBO CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HNBG 1 NBG CONECT HNBF 1 NBF END HET AQM 92 HETNAM AQM N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5 HETNAM 2 AQM -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4- HETNAM 3 AQM methylpiperazin-1-yl)propanamide FORMUL AQM C36 H43 N11 O2 RESIDUE AQN 28 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O10 C11 CONECT O10 1 C10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C13 S15 CONECT S15 4 C14 OS1 OS2 OS3 CONECT OS1 1 S15 CONECT OS2 1 S15 CONECT OS3 2 S15 HOS3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOS3 1 OS3 END HET AQN 28 HETNAM AQN 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid FORMUL AQN C14 H8 O5 S1 RESIDUE AQO 19 CONECT C1 3 C2 C12 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 N5 C11 CONECT N5 2 C4 C6 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 H71 H72 CONECT N8 3 C6 C9 H8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 3 C1 C11 H12 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 N8 CONECT H12 1 C12 END HET AQO 19 HETNAM AQO 2-AMINOQUINAZOLIN-4(3H)-ONE FORMUL AQO C8 H7 N3 O1 RESIDUE AQP 52 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C6 C4 N7 CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB H2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 2 PG H2G CONECT O1G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O2D O1D O3D CONECT O2D 2 PD H2D CONECT O1D 2 PD H1D CONECT O3D 1 PD CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1A 1 O1A xxCONECT H2B 1 O2B xxCONECT H2G 1 O2G xxCONECT H2D 1 O2D xxCONECT H1D 1 O1D CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' END HET AQP 52 HETNAM AQP ADENOSINE-5'-TETRAPHOSPHATE FORMUL AQP C10 H17 N5 O16 P4 RESIDUE AQS 53 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 H9 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT S1 4 C3 O1S O2S N1 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N1 3 S1 C1A C1B CONECT C1A 4 N1 C2A HA11 HA12 CONECT C2A 4 C1A C3A HA21 HA22 CONECT C3A 4 C2A N3A HA31 HA32 CONECT N3A 4 C3A HNA1 HNA2 HNA3 CONECT C1B 4 N1 C2B HB11 HB12 CONECT C2B 4 C1B C3B HB21 HB22 CONECT C3B 4 C2B N3B HB31 HB32 CONECT N3B 4 C3B HNB1 HNB2 HNB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HA11 1 C1A CONECT HA12 1 C1A CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA31 1 C3A CONECT HA32 1 C3A CONECT HNA1 1 N3A CONECT HNA2 1 N3A CONECT HNA3 1 N3A CONECT HB11 1 C1B CONECT HB12 1 C1B CONECT HB21 1 C2B CONECT HB22 1 C2B CONECT HB31 1 C3B CONECT HB32 1 C3B CONECT HNB1 1 N3B CONECT HNB2 1 N3B CONECT HNB3 1 N3B END HET AQS 53 HETNAM AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE FORMUL AQS C20 H25 N3 O4 S1 2+ RESIDUE AQU 65 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAP CONECT C5 3 C4 C6 CAQ CONECT C6 3 N1 C5 NAY CONECT CAA 4 CBK HAA HAAA HAAB CONECT CAB 4 CBK HAB HABA HABB CONECT CAC 4 CBK HAC HACA HACB CONECT NAD 3 CBA HNAD HNAA CONECT OAE 1 CAZ CONECT CAF 3 CAG CAP HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAJ CAK HAH CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAH CBD HAK CONECT CAL 3 CAN CBB HAL CONECT CAM 3 CAO CBB HAM CONECT CAN 3 CAL CBC HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 C4 CAF HAP CONECT CAQ 3 C5 CAG HAQ CONECT CAR 3 CBA CBD HAR CONECT CAS 3 CBE CBF HAS CONECT NAV 2 CBE NBJ CONECT NAW 3 CAZ CBB HNAW CONECT NAX 3 CAZ CBF HNAX CONECT NAY 3 C6 CBC HNAY CONECT CAZ 3 OAE NAW NAX CONECT CBA 3 NAD CAJ CAR CONECT CBB 3 CAL CAM NAW CONECT CBC 3 CAN CAO NAY CONECT CBD 3 CAK CAR NBJ CONECT CBE 3 CAS NAV CBK CONECT CBF 3 CAS NAX NBJ CONECT NBJ 3 NAV CBD CBF CONECT CBK 4 CAA CAB CAC CBE CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HNAY 1 NAY END HET AQU 65 HETNAM AQU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4 HETNAM 2 AQU -(quinazolin-4-ylamino)phenyl]urea FORMUL AQU C28 H28 N8 O1 RESIDUE AQZ 80 CONECT C1 4 O2 H11 H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C35 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C33 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C24 C28 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 N23 C27 H281 H282 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H341 CONECT C35 3 C3 C34 O36 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C40 C43 CONECT C40 4 N39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N39 C42 H431 H432 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 END HET AQZ 80 HETNAM AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN- HETNAM 2 AQZ 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINA HETNAM 3 AQZ MIDE FORMUL AQZ C32 H37 N7 O4 RESIDUE AR 1 END HET AR 1 HETNAM AR ARGON FORMUL AR Ar1 RESIDUE AR0 47 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C7 H24 CONECT O1 2 C2 H25 CONECT C3 4 C1 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 N2 H7 H8 CONECT N2 3 C5 C6 H9 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H10 H11 CONECT N4 3 C6 H12 H13 CONECT C7 4 C2 N5 H14 H15 CONECT N5 3 C7 C8 C12 CONECT C8 3 N5 C9 H16 CONECT C9 3 C8 C10 H17 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H18 CONECT C12 3 N5 C11 H19 CONECT C13 4 C10 C H20 H21 CONECT C 3 C13 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N2 CONECT H10 1 N3 CONECT H11 1 N3 CONECT H12 1 N4 CONECT H13 1 N4 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT HXT 1 OXT CONECT H2 1 N CONECT H24 1 C2 CONECT H25 1 O1 END HET AR0 47 HETNAM AR0 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymet HETNAM 2 AR0 hyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hex HETNAM 3 AR0 itol FORMUL AR0 C14 H25 N5 O3 2+ RESIDUE AR1 63 CONECT CA 3 OA N1 HA CONECT OA 1 CA CONECT N1 3 CA C11 HN1 CONECT C11 3 N1 N21 C51 CONECT N21 2 C11 C31 CONECT C31 3 N21 N41 C1 CONECT N41 3 C31 CN1 C51 CONECT CN1 4 N41 HN11 HN12 HN13 CONECT C51 3 C11 N41 H51 CONECT C1 3 C31 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C12 HN2 CONECT C12 3 N2 N22 C52 CONECT N22 2 C12 C32 CONECT C32 3 N22 N42 C2 CONECT N42 3 C32 CN2 C52 CONECT CN2 4 N42 HN21 HN22 HN23 CONECT C52 3 C12 N42 H52 CONECT C2 3 C32 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C13 HN3 CONECT C13 3 N3 N23 C53 CONECT N23 2 C13 C33 CONECT C33 3 N23 N43 C3 CONECT N43 3 C33 CN3 C53 CONECT CN3 4 N43 HN31 HN32 HN33 CONECT C53 3 C13 N43 H53 CONECT C3 3 C33 O3 NT CONECT O3 1 C3 CONECT NT 3 C3 C1T HT CONECT C1T 4 NT C2T H1T1 H1T2 CONECT C2T 4 C1T N3T H2T1 H2T2 CONECT N3T 4 C2T CNT CMT HNT CONECT CNT 4 N3T HNT1 HNT2 HNT3 CONECT CMT 4 N3T HMT1 HMT2 HMT3 CONECT HA 1 CA CONECT HN1 1 N1 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT H51 1 C51 CONECT HN2 1 N2 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT H52 1 C52 CONECT HN3 1 N3 CONECT HN31 1 CN3 CONECT HN32 1 CN3 CONECT HN33 1 CN3 CONECT H53 1 C53 CONECT HT 1 NT CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT HNT 1 N3T CONECT HNT1 1 CNT CONECT HNT2 1 CNT CONECT HNT3 1 CNT CONECT HMT1 1 CMT CONECT HMT2 1 CMT CONECT HMT3 1 CMT END HET AR1 63 HETSYN AR1 TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144 HETNAM AR1 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARB HETNAM 2 AR1 ONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1 HETNAM 3 AR1 -METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL HETNAM 4 AR1 -AMMONIUM FORMUL AR1 C20 H28 N11 O4 1+ RESIDUE AR2 40 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT N5 2 C5 C61 CONECT S5 2 C5 C62 CONECT C5 3 N5 S5 C CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 C1 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C1 3 C64 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO21 CONECT O 1 C CONECT C 3 CA C5 O CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HO21 1 O2 END HET AR2 40 HETNAM AR2 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID FORMUL AR2 C14 H17 N5 O3 S1 RESIDUE AR3 30 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' O1 C3' H2' CONECT O1 2 C2' HO1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT HO1 1 O1 CONECT H3' 1 C3' CONECT H1 1 O3' END HET AR3 30 HETSYN AR3 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C HETNAM AR3 CYTARABINE FORMUL AR3 C9 H13 N3 O5 RESIDUE AR4 36 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD C1' CONECT C 3 CA O OXT CONECT O 1 C CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 OE2 O4' C2' H1' CONECT C2' 4 C1' F2' C3' O2' CONECT F2' 1 C2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3'1 CONECT OXT 2 C HO CONECT O2' 2 C2' HO2' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3'1 1 O3' CONECT HO2' 1 O2' CONECT HO 1 OXT END HET AR4 36 HETSYN AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER HETNAM AR4 2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxida HETNAM 2 AR4 nyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid FORMUL AR4 C10 H16 F1 N1 O8 RESIDUE AR6 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H1A CONECT O1B 2 PB H1B CONECT C1D 4 O1D C2D O4D H1D CONECT O1D 2 C1D HD1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PB C5D CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D xxCONECT H1A 1 O1A xxCONECT H1B 1 O1B CONECT HD1 1 O1D END HET AR6 59 HETNAM AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL HETNAM 2 AR6 AN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROX HETNAM 3 AR6 YOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE FORMUL AR6 C15 H23 N5 O14 P2 RESIDUE AR7 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT HF CONECT O 2 C H1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 3 CZ HN21 HN22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HF 1 C CONECT H1 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN11 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HXT 1 OXT CONECT HN12 1 NH1 END HET AR7 29 HETNAM AR7 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methanimi HETNAM 2 AR7 nium FORMUL AR7 C6 H17 N4 O2 1+ RESIDUE AR8 124 CONECT OAA 2 CBZ HAA CONECT CBZ 3 OAA OAG CBH CONECT OAG 1 CBZ CONECT CBH 4 CBZ CBJ HBH1 HBH2 CONECT CBJ 4 CBH CCI HBJ1 HBJ2 CONECT CCI 4 CBJ CCB NBQ HCI CONECT CCB 3 CCI OAI OAC CONECT OAI 1 CCB CONECT OAC 2 CCB HAC CONECT NBQ 3 CCI CCC HBQ CONECT CCC 3 NBQ OAD N CONECT OAD 1 CCC CONECT N 3 CCC CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CAP HB1C HB2C CONECT CAP 4 CB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBK HAQ1 HAQ2 CONECT CBK 4 CAQ NCJ HBK1 HBK2 CONECT NCJ 3 CBK CAO NBN CONECT CAO 3 NCJ CCD HAO CONECT NBN 2 NCJ NBM CONECT NBM 2 NBN CCD CONECT CCD 3 CAO NBM CBL CONECT CBL 4 CCD OBY HBL1 HBL2 CONECT OBY 2 CBL CBG CONECT CBG 4 OBY CBF HBG1 HBG2 CONECT CBF 4 CBG OBX HBF1 HBF2 CONECT OBX 2 CBF CBE CONECT CBE 4 OBX CBD HBE1 HBE2 CONECT CBD 4 CBE OBW HBD1 HBD2 CONECT OBW 2 CBD CBC CONECT CBC 4 OBW CBB HBC1 HBC2 CONECT CBB 4 CBC OBV HBB1 HBB2 CONECT OBV 2 CBB CBA CONECT CBA 4 OBV CAZ HBA1 HBA2 CONECT CAZ 4 CBA OBU HAZ1 HAZ2 CONECT OBU 2 CAZ CAY CONECT CAY 4 OBU CAX HAY1 HAY2 CONECT CAX 4 CAY OBT HAX1 HAX2 CONECT OBT 2 CAX CAW CONECT CAW 4 OBT CAV HAW1 HAW2 CONECT CAV 4 CAW OBS HAV1 HAV2 CONECT OBS 2 CAV CAU CONECT CAU 4 OBS CAT HAU1 HAU2 CONECT CAT 4 CAU OBR HAT1 HAT2 CONECT OBR 2 CAT CAS CONECT CAS 4 OBR CAR HAS1 HAS2 CONECT CAR 4 CAS NBO HAR1 HAR2 CONECT NBO 3 CAR CCF HBO CONECT CCF 3 NBO CAM CCG CONECT CAM 3 CCF CAL HAM CONECT CAL 3 CAM CCE HAL CONECT CCE 3 CAL NCK CAN CONECT NCK 3 CCE OAJ OAE CONECT OAJ 2 NCK HAJ CONECT OAE 1 NCK CONECT CAN 3 CCE CCG HAN CONECT CCG 3 CCF CAN NCL CONECT NCL 3 CCG OAK OAF CONECT OAK 2 NCL HAK CONECT OAF 1 NCL CONECT HAA 1 OAA CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HCI 1 CCI CONECT HBQ 1 NBQ CONECT HAC 1 OAC CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HAO 1 CAO CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBO 1 NBO CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAJ 1 OAJ CONECT HAK 1 OAK END HET AR8 124 HETNAM AR8 N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL} HETNAM 2 AR8 AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1, HETNAM 3 AR8 2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC HETNAM 4 AR8 ACID FORMUL AR8 C37 H60 N8 O19 2+ RESIDUE AR9 76 CONECT N1 3 C3 C36 HN1 CONECT C3 4 N1 C5 C47 H3 CONECT C5 4 C3 C8 H5 H5A CONECT C8 4 C5 C10 C43 H8 CONECT C10 4 C8 C13 H10 H10A CONECT C13 4 C10 C16 H13 H13A CONECT C16 4 C13 C19 H16 H16A CONECT C19 4 C16 C22 H19 H19A CONECT C22 4 C19 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 C31 H28 H28A CONECT C31 3 C28 N32 O42 CONECT N32 3 C31 C34 HN32 CONECT C34 4 N32 C36 C38 H34 CONECT C36 3 N1 C34 O37 CONECT O37 1 C36 CONECT C38 4 C34 H38 H38A H38B CONECT O42 1 C31 CONECT C43 4 C8 H43 H43A H43B CONECT C47 4 C3 O49 C51 H47 CONECT O49 2 C47 HO49 CONECT C51 4 C47 C54 H51 H51A CONECT C54 4 C51 C56 C60 H54 CONECT C56 4 C54 H56 H56A H56B CONECT C60 3 C54 O61 N62 CONECT O61 1 C60 CONECT N62 3 C60 C64 HN62 CONECT C64 4 N62 C67 H64 H64A CONECT C67 4 C64 C70 H67 H67A CONECT C70 4 C67 C73 H70 H70A CONECT C73 4 C70 H73 H73A H73B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H47 1 C47 CONECT HO49 1 O49 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT HN62 1 N62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 END HET AR9 76 HETSYN AR9 (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1 HETSYN 2 AR9 ,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyrami HETSYN 3 AR9 de HETNAM AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1 HETNAM 2 AR9 ,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanam HETNAM 3 AR9 ide FORMUL AR9 C24 H45 N3 O4 RESIDUE ARA 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ARA 20 HETNAM ARA ALPHA-L-ARABINOSE FORMUL ARA C5 H10 O5 RESIDUE ARB 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ARB 20 HETNAM ARB BETA-L-ARABINOSE FORMUL ARB C5 H10 O5 RESIDUE ARC 63 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET ARC 63 HETNAM ARC 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL FORMUL ARC C20 H42 O1 RESIDUE ARD 150 CONECT O1 2 C1 C33 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C42 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C42 4 C10 H421 H422 H423 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C49 C16 H15 CONECT C49 3 C15 C54 S1 CONECT C16 3 C15 C43 C17 CONECT C43 4 C16 H431 H432 H433 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C44 C23 H22 CONECT C44 4 C22 H441 H442 H443 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C45 C25 H24 CONECT C45 4 C24 H451 H452 H453 CONECT C25 3 C24 O8 C26 CONECT O8 1 C25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C50 CONECT C50 4 O9 H501 H502 H503 CONECT C27 4 C26 O10 C28 H27 CONECT O10 2 C27 HO1 CONECT C28 3 C27 C46 C29 CONECT C46 4 C28 H461 H462 H463 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C47 C31 H30 CONECT C47 4 C30 H471 H472 H473 CONECT C31 3 C30 O11 C32 CONECT O11 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C48 C35 H34 CONECT C48 4 C34 H481 H482 H483 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 O12 C39 H38 CONECT O12 2 C38 C51 CONECT C51 4 O12 H511 H512 H513 CONECT C39 4 C38 O13 C40 H39 CONECT O13 2 C39 HO' CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C36 C40 H411 H412 CONECT C52 3 C53 C55 S1 CONECT C53 3 C52 C54 H53 CONECT C54 3 C49 C53 H54 CONECT C55 4 C52 H551 H552 H553 CONECT S1 2 C49 C52 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H26 1 C26 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H27 1 C27 CONECT HO1 1 O10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H39 1 C39 CONECT HO' 1 O13 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET ARD 150 HETSYN ARD RAPAMYCIN IMMUNOSUPPRESSANT DRUG HETNAM ARD C15-(R)-METHYLTHIENYL RAPAMYCIN FORMUL ARD C55 H81 N1 O12 S1 RESIDUE ARE 108 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A H9 CONECT O3A 2 C3A H8 CONECT O4A 2 C4A H7 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 C2B O5B O4H H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H11 CONECT O3B 2 C3B H10 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 C2C O5C O4G H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT O2C 2 C2C H4 CONECT O3C 2 C3C H5 CONECT O5C 2 C1C C5C CONECT N4C 3 C4C C1H H6 CONECT C1H 4 N4C C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H H13 CONECT O3H 2 C3H H12 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O1G O5G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O1G 2 C1G H3 CONECT O2G 2 C2G H2 CONECT O3G 2 C3G H1 CONECT O4G 2 C1C C4G CONECT O5G 2 C1G C5G CONECT O6G 2 C6G H6G CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H9 1 O2A CONECT H8 1 O3A CONECT H7 1 O4A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H11 1 O2B CONECT H10 1 O3B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H4 1 O2C CONECT H5 1 O3C CONECT H6 1 N4C CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT H13 1 O2H CONECT H12 1 O3H CONECT H7H 1 O7H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H3 1 O1G CONECT H2 1 O2G CONECT H1 1 O3G CONECT H6G 1 O6G END HET ARE 108 HETSYN ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL HETSYN 2 ARE )OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL HETSYN 3 ARE ]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE HETNAM ARE ACARBOSE DERIVED PENTASACCHARIDE FORMUL ARE C31 H53 N1 O23 RESIDUE ARF 6 CONECT N 3 C HN1 HN2 CONECT C 3 N O H CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C END HET ARF 6 HETNAM ARF FORMAMIDE FORMUL ARF C1 H3 N1 O1 RESIDUE ARG 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARG 27 HETNAM ARG ARGININE FORMUL ARG C6 H15 N4 O2 1+ RESIDUE ARH 42 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 N12 CONECT N7 3 C3 C8 C25 CONECT C8 3 N7 C9 C32 CONECT C9 3 C4 C8 C33 CONECT O10 1 C5 CONECT O11 1 C2 CONECT N12 3 C6 C13 C14 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 N12 C13 C17 HC41 CONECT C17 4 C14 H171 H172 H173 CONECT C25 4 N7 H251 H252 H253 CONECT C32 3 C8 C38 C42 CONECT C33 4 C9 O34 H331 H332 CONECT O34 2 C33 HO43 CONECT C38 3 C32 C39 HC83 CONECT C39 3 C38 C40 HC93 CONECT C40 3 C39 C41 HC04 CONECT C41 3 C40 C42 HC14 CONECT C42 3 C32 C41 HC24 CONECT HC1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC41 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO43 1 O34 CONECT HC83 1 C38 CONECT HC93 1 C39 CONECT HC04 1 C40 CONECT HC14 1 C41 CONECT HC24 1 C42 END HET ARH 42 HETSYN ARH ARH019 HETNAM ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2- HETNAM 2 ARH PHENYL-1H-INDOLE-4,7-DIONE FORMUL ARH C19 H18 N2 O3 RESIDUE ARI 26 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 H41 H42 H43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET ARI 26 HETNAM ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE FORMUL ARI C8 H14 O4 RESIDUE ARJ 32 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3D C1' H2' CONECT C3D 3 C2' O3D C4' CONECT O3D 1 C3D CONECT C4' 4 C3D C6' C5' H4' CONECT C6' 4 C4' O6' H6' H6A' CONECT O6' 2 C6' HO6' CONECT C5' 4 C4' C1' H5' H5A' CONECT C1' 4 C2' C5' N9 H1' CONECT N9 3 C4 C1' C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN6 HN6A CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H6A' 1 C6' CONECT HO6' 1 O6' CONECT H5' 1 C5' CONECT H5A' 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET ARJ 32 HETSYN ARJ 3'-keto-aristeromycin HETNAM ARJ (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydro HETNAM 2 ARJ xymethyl)cyclopentanone FORMUL ARJ C11 H13 N5 O3 RESIDUE ARK 82 CONECT OAA 2 CBH HAA CONECT CBH 3 OAA OAG CAV CONECT OAG 1 CBH CONECT CAV 4 CBH CAX HAV1 HAV2 CONECT CAX 4 CAV CBQ HAX1 HAX2 CONECT CBQ 4 CAX CBJ NBE HBQ CONECT CBJ 3 CBQ OAI OAC CONECT OAI 2 CBJ HAI CONECT OAC 1 CBJ CONECT NBE 3 CBQ CBK HBE CONECT CBK 3 NBE OAD N CONECT OAD 1 CBK CONECT N 3 CBK CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HB CONECT O 1 C CONECT CB 4 CA CAP HB1C HB2C CONECT CAP 4 CB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAY HAQ1 HAQ2 CONECT CAY 4 CAQ NBR HAY1 HAY2 CONECT NBR 3 CAY CAO NBB CONECT CAO 3 NBR CBL HAO CONECT NBB 2 NBR NBA CONECT NBA 2 NBB CBL CONECT CBL 3 CAO NBA CAZ CONECT CAZ 4 CBL OBG HAZ1 HAZ2 CONECT OBG 2 CAZ CAU CONECT CAU 4 OBG CAT HAU1 HAU2 CONECT CAT 4 CAU OBF HAT1 HAT2 CONECT OBF 2 CAT CAS CONECT CAS 4 OBF CAR HAS1 HAS2 CONECT CAR 4 CAS NBC HAR1 HAR2 CONECT NBC 3 CAR CBN HBC CONECT CBN 3 NBC CAM CBO CONECT CAM 3 CBN CAL HAM CONECT CAL 3 CAM CBM HAL CONECT CBM 3 CAL NBS CAN CONECT NBS 3 CBM OAJ OAE CONECT OAJ 2 NBS HAJ CONECT OAE 1 NBS CONECT CAN 3 CBM CBO HAN CONECT CBO 3 CBN CAN NBT CONECT NBT 3 CBO OAK OAF CONECT OAK 2 NBT HAK CONECT OAF 1 NBT CONECT HAA 1 OAA CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBQ 1 CBQ CONECT HBE 1 NBE CONECT HAI 1 OAI CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB 1 OXT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAO 1 CAO CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBC 1 NBC CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAJ 1 OAJ CONECT HAK 1 OAK END HET ARK 82 HETNAM ARK N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHEN HETNAM 2 ARK YL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1 HETNAM 3 ARK -CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID FORMUL ARK C25 H36 N8 O13 2+ RESIDUE ARL 57 CONECT C16 4 C9 H161 H162 H163 CONECT C9 3 C16 C13 C14 CONECT C13 3 C9 C8 H13 CONECT C8 3 C13 C44 H8 CONECT C44 3 C8 C42 H44 CONECT C42 3 C44 C7 C3 CONECT C7 4 C42 H71 H72 H73 CONECT C3 3 C42 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C10 CONECT C2 3 C3 C1 H2 CONECT C10 4 C1 C11 C15 C19 CONECT C11 4 C10 H111 H112 H113 CONECT C15 4 C10 H151 H152 H153 CONECT C19 4 C10 H191 H192 H193 CONECT C23 4 C5 C24 C28 C32 CONECT C24 4 C23 H241 H242 H243 CONECT C28 4 C23 H281 H282 H283 CONECT C32 4 C23 H321 H322 H323 CONECT C14 3 C9 C12 H14 CONECT C12 3 C14 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H44 1 C44 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H14 1 C14 CONECT HO2 1 O2 END HET ARL 57 HETNAM ARL 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC HETNAM 2 ARL ACID FORMUL ARL C23 H32 O2 RESIDUE ARM 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ARM 28 HETNAM ARM DEOXY-METHYL-ARGININE FORMUL ARM C7 H16 N4 O1 RESIDUE ARN 16 CONECT N 2 C1 HN1 CONECT C1 3 N C2 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 CA H31 H32 CONECT CA 4 C3 C HCA1 HCA2 CONECT C 3 CA O HC1 CONECT O 1 C CONECT HN1 1 N CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HC1 1 C END HET ARN 16 HETNAM ARN 1-IMINO-5-PENTANONE FORMUL ARN C5 H9 N1 O1 RESIDUE ARO 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OH CD HG CONECT OH 2 CG HH CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HH 1 OH CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARO 28 HETNAM ARO C-GAMMA-HYDROXY ARGININE FORMUL ARO C6 H15 N4 O3 1+ RESIDUE ARP 25 CONECT C7 4 C8 N4 H72 H71 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 H93 H92 H91 CONECT C4 3 C3 N4 N1 CONECT C3 3 C4 C2 N3 CONECT C2 3 C3 N2 N5 CONECT N2 2 C2 C1 CONECT C1 3 N2 N1 H1C1 CONECT N5 3 C2 H52 H51 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H1 1 O1 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H1C1 1 C1 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H6 1 C6 END HET ARP 25 HETNAM ARP 9-HYDROXYPROPYLADENINE, R-ISOMER FORMUL ARP C8 H11 N5 O1 RESIDUE ARQ 75 CONECT C1 4 C2 C3 C4 O4 CONECT C2 4 C1 H21A H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT O4 2 C1 C30 CONECT C30 3 O4 O3 N1 CONECT O3 1 C30 CONECT N1 3 C30 C5 HN1 CONECT C5 4 N1 C6 C13 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 H12 CONECT C13 4 C5 O1 C14 H13 CONECT O1 2 C13 HO1 CONECT C14 4 C13 N2 H141 H142 CONECT N2 4 C14 C22 C15 N3 CONECT C22 4 N2 H221 H222 H223 CONECT C15 4 N2 C16 H151 H152 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C21 H19 CONECT C20 3 C16 C21 H20 CONECT C21 3 C19 C20 H21 CONECT N3 3 N2 C23 HN3 CONECT C23 3 N3 O2 C27 CONECT O2 1 C23 CONECT C27 3 C23 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C29 H24 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 END HET ARQ 75 HETNAM ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL HETNAM 2 ARQ -OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM FORMUL ARQ C30 H38 N3 O4 1+ RESIDUE ARR 45 CONECT S 2 C1 C4 CONECT C1 3 S C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 N3 N1 CONECT N3 2 C5 HN3 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C10 C7 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C9 H11 CONECT C9 3 C11 C8 C12 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 N2 H131 H132 CONECT N2 3 C13 C14 HN2 CONECT C14 4 N2 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 CL CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT CL 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET ARR 45 HETSYN ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-TH HETSYN 2 ARR IOPHECARBOXAMIDINE HETNAM ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2 HETNAM 2 ARR -CARBOXIMIDAMIDE FORMUL ARR C20 H20 Cl1 N3 S1 RESIDUE ARS 1 END HET ARS 1 HETNAM ARS ARSENIC FORMUL ARS As1 RESIDUE ART 5 CONECT AS 4 O1 O2 O3 O4 CONECT O1 1 AS CONECT O2 1 AS CONECT O3 1 AS CONECT O4 1 AS END HET ART 5 HETNAM ART ARSENATE FORMUL ART As1 O4 3- RESIDUE ARU 61 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CAB CAD CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAO CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 N6 CAA HAB HABA CONECT CAD 4 N6 CAE HAD HADA CONECT CAE 4 CAD HAE HAEA HAEB CONECT OAF 2 PAK HOAF CONECT BRAG 1 CAL CONECT OAH 2 PAM HOAH CONECT OAI 1 PAO CONECT OAJ 1 PAK CONECT PAK 4 OAF OAJ CAL OAV CONECT CAL 4BRAG PAK PAM BRAW CONECT PAM 4 OAH CAL OAN OAX CONECT OAN 2 PAM PAO CONECT PAO 4 O5' OAI OAN OAY CONECT OAV 2 PAK HOAV CONECT BRAW 1 CAL CONECT OAX 1 PAM CONECT OAY 2 PAO HOAY CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE xxCONECT HOAF 1 OAF xxCONECT HOAH 1 OAH xxCONECT HOAV 1 OAV xxCONECT HOAY 1 OAY END HET ARU 61 HETSYN ARU ARL 67156 HETNAM ARU 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phos HETNAM 2 ARU phoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine FORMUL ARU C15 H24 Br2 N5 O12 P3 RESIDUE ARV 34 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ C1 HH2 CONECT OXT 2 C HXT CONECT C1 4 NH2 C2 HC11 HC12 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 HC31 HC32 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HXT 1 OXT CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 END HET ARV 34 HETNAM ARV 5-N-ALLYL-ARGININE FORMUL ARV C9 H19 N4 O2 1+ RESIDUE ARW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT O1 2 C1 CM CONECT O2 2 C2 H2 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT H1 1 C1 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET ARW 23 HETNAM ARW METHYL BETA-D-ARABINOPYRANOSIDE FORMUL ARW C6 H12 O5 RESIDUE ARX 97 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT O5' 1 C5' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C5' 3 O5' C4' N20 CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 O2' C3' C1' H2' CONECT C4' 4 O4' C5' C3' H4' CONECT C1' 4 N9 O4' C2' H1' CONECT C26 3 O28 C25 N27 CONECT O28 1 C26 CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 N20 H21 H21A CONECT N20 3 C5' C21 HN20 CONECT N27 3 C26 C29 HN27 CONECT C29 4 N27 C37 C30 H29 CONECT C37 4 C29 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 N40 H39 H39A CONECT N40 3 C39 C41 HN40 CONECT C41 3 N40 N43 N42 CONECT N43 3 C41 HN43 HN4A CONECT N42 2 C41 HN42 CONECT C30 3 C29 O35 N31 CONECT O35 1 C30 CONECT N31 3 C30 C32 HN31 CONECT C32 4 N31 C78 C75 H32 CONECT C78 4 C32 C79 H78 H78A CONECT C79 4 C78 C85 H79 H79A CONECT C85 4 C79 N77 H85 H85A CONECT N77 3 C85 C86 HN77 CONECT C86 3 N77 N93 N94 CONECT N93 3 C86 HN93 HN9A CONECT N94 2 C86 HN94 CONECT C75 3 C32 O77 N76 CONECT O77 1 C75 CONECT N76 3 C75 HN76 HN7A CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN20 1 N20 CONECT HN27 1 N27 CONECT H29 1 C29 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HN40 1 N40 CONECT HN43 1 N43 CONECT HN4A 1 N43 CONECT HN42 1 N42 CONECT HN31 1 N31 CONECT H32 1 C32 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT HN77 1 N77 CONECT HN93 1 N93 CONECT HN9A 1 N93 CONECT HN94 1 N94 CONECT HN76 1 N76 CONECT HN7A 1 N76 END HET ARX 97 HETSYN ARX ARC-1034 HETNAM ARX (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-c HETNAM 2 ARX arbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbu HETNAM 3 ARX tyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytet HETNAM 4 ARX rahydrofuran-2-carboxamide FORMUL ARX C28 H47 N15 O7 RESIDUE ARZ 40 CONECT NAA 3 SAV HNAA HNAB CONECT OAB 1 CAO CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAE 4 CAR CAS HAE HAEA CONECT CAF 4 CAR CAT HAF HAFA CONECT CAG 4 CAS CAT HAG HAGA CONECT CAH 4 CAR CAU HAH HAHA CONECT CAI 4 CAS CAU HAI HAIA CONECT CAJ 4 CAT CAU HAJ HAJA CONECT NAK 2 NAL CAP CONECT NAL 2 NAK CAQ CONECT NAM 3 CAO CAP HNAM CONECT SAN 2 CAP CAQ CONECT CAO 3 OAB NAM CAU CONECT CAP 3 NAK NAM SAN CONECT CAQ 3 NAL SAN SAV CONECT CAR 4 CAE CAF CAH HAR CONECT CAS 4 CAE CAG CAI HAS CONECT CAT 4 CAF CAG CAJ HAT CONECT CAU 4 CAH CAI CAJ CAO CONECT SAV 4 NAA OAC OAD CAQ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAM 1 NAM CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET ARZ 40 HETSYN ARZ 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonam HETSYN 2 ARZ ide HETNAM ARZ (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricycl HETNAM 2 ARZ o[3.3.1.1~3,7~]decane-1-carboxamide FORMUL ARZ C13 H18 N4 O3 S2 RESIDUE AS 36 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AS 36 HETNAM AS 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL AS C10 H14 N5 O5 P1 S1 RESIDUE AS0 68 CONECT C1 4 O2 H11 H12A H13 CONECT C3 4 C4 O2 H31A H32 CONECT C4 4 C3 C5 C21 O32 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT O2 2 C1 C3 CONECT C7 4 C6 C8 C21 H7 CONECT C8 4 C7 C9 C18 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C11 C16 C18 CONECT C18 3 C8 C17 C19 CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C4 C7 C20 C22 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C19 C24 C31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 O29 CONECT O29 2 N28 HO29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C23 C30 H31 CONECT O32 2 C4 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET AS0 68 HETNAM AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOE HETNAM 2 AS0 STRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME FORMUL AS0 C28 H35 N1 O4 RESIDUE AS1 38 CONECT O51 1 C5 CONECT O52 2 C5 HO CONECT C5 3 O51 O52 C4 CONECT C4 4 C5 N4 C3 H4 CONECT N4 3 C4 HN41 HN42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N2 H11 H12 CONECT N2 3 C1 C HN2 CONECT C 3 N2 N3 N1 CONECT N3 2 C HN3 CONECT N1 3 C CA HN1 CONECT CA 4 N1 CG CB HA CONECT CG 3 CA OG2 OG1 CONECT OG2 1 CG CONECT OG1 2 CG HO1 CONECT CB 4 CA CD HB1 HB2 CONECT CD 3 CB OD1 OD2 CONECT OD1 1 CD CONECT OD2 2 CD HO2 CONECT HO 1 O52 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HO1 1 OG1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO2 1 OD2 END HET AS1 38 HETNAM AS1 ARGININOSUCCINATE FORMUL AS1 C10 H18 N4 O6 RESIDUE AS2 15 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H7 CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD2 HG CONECT OD2 1 CG CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT H7 1 OXT END HET AS2 15 HETSYN AS2 ASPARTATE SEMIALDEHYDE HETNAM AS2 (2R)-2-AMINO-4-OXOBUTANOIC ACID FORMUL AS2 C4 H7 N1 O3 RESIDUE AS3 25 CONECT N8 3 C1 HN81 HN82 CONECT C1 3 N8 N6 C2 CONECT N6 2 C1 C5 CONECT C5 3 N6 C9 C4 CONECT C9 4 C5 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C7 C2 CONECT C7 4 C3 H71 H72 H73 CONECT C2 3 C1 C3 H2 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 END HET AS3 25 HETNAM AS3 4-METHYL-6-PROPYLPYRIDIN-2-AMINE FORMUL AS3 C9 H14 N2 RESIDUE AS4 54 CONECT C1 4 C20 C C2 H1 CONECT C5 4 C C4 H51 H52 CONECT C6 3 C O1 H6 CONECT C7 4 C8 C15 C3 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O2 C11 CONECT C15 4 C7 H151 H152 H153 CONECT C16 4 C17 C20 H161 H162 CONECT C17 4 C16 C18 C H17 CONECT C18 3 C17 C19 O3 CONECT C19 4 C18 O4 H191 H192 CONECT C20 4 C1 C16 H201 H202 CONECT C 4 C1 C5 C6 C17 CONECT C2 4 C1 C3 C14 H2 CONECT C3 4 C7 C2 C4 H3 CONECT C4 4 C5 C3 O H4 CONECT O 2 C4 HO CONECT O1 1 C6 CONECT O2 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C2 C13 H141 H142 CONECT O3 1 C18 CONECT O4 2 C19 HO4 CONECT H1 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO 1 O CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO4 1 O4 END HET AS4 54 HETSYN AS4 (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL HETNAM AS4 ALDOSTERONE FORMUL AS4 C21 H28 O5 RESIDUE AS5 56 CONECT O7B 1 C7B CONECT C7B 3 O7B C8B N2B CONECT C8B 4 C7B H8B1 H8B2 H8B3 CONECT N2B 3 C7B C2B H2B CONECT C2B 4 N2B C3B C1B HA CONECT C3B 4 C2B O3B C4B H3B1 CONECT O3B 2 C3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B H6B CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HC CONECT C2A 4 C3A N2A C1A H2A CONECT N2A 3 C2A C7A HD CONECT C7A 3 N2A O7A C8A CONECT O7A 1 C7A CONECT C8A 4 C7A H8A1 H8A2 H8A3 CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C5A C1A CONECT C1A 4 C2A O5A H1A1 H1A2 CONECT O4B 2 C4B HB CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H2B 1 N2B CONECT HA 1 C2B CONECT H1B 1 C1B CONECT H3B 1 O3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT HB 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT HC 1 O3A CONECT H2A 1 C2A CONECT HD 1 N2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H3B1 1 C3B END HET AS5 56 HETNAM AS5 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-alpha-L-gu HETNAM 2 AS5 lopyranosyl]-1,5-anhydro-2-deoxy-D-mannitol FORMUL AS5 C16 H28 N2 O10 RESIDUE AS6 69 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 H31C H32C H33C CONECT N1 3 C2 C4 C19 CONECT C4 3 N1 C5 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N2 H6 CONECT N2 2 C6 C7 CONECT C7 3 N2 N3 N5 CONECT N3 3 C7 C8 H3 CONECT C8 3 N3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S1 CONECT C13 3 C8 C12 H13 CONECT S1 4 C12 O1 O2 C14 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C14 4 S1 H141 H142 H143 CONECT N4 3 C10 C15 C18 CONECT C15 4 N4 C16 H151 H152 CONECT C16 4 C15 O3 H161 H162 CONECT O3 2 C16 C17 CONECT C17 4 O3 C18 H171 H172 CONECT C18 4 N4 C17 H181 H182 CONECT N5 2 C4 C7 CONECT C19 3 N1 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 O4 H221 H222 CONECT O4 2 C22 H4 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C24 C26 CONECT C26 4 C25 H261 H262 H263 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H4 1 O4 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET AS6 69 HETNAM AS6 {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-M HETNAM 2 AS6 ORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}M HETNAM 3 AS6 ETHANOL FORMUL AS6 C26 H33 N5 O4 S1 RESIDUE AS7 31 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 ND2 H1 H1A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 2 C5 N9 CONECT N9 1 C8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 C1 CG HND2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND2 1 ND2 CONECT HXT 1 OXT END HET AS7 31 HETNAM AS7 N4-(4-cyanobenzyl)-L-asparagine FORMUL AS7 C12 H13 N3 O3 RESIDUE AS8 12 CONECT O1S 1 S CONECT O2S 2 S H2S CONECT O3S 1 S CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C1 3 C1M O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 S CONECT S 4 O1S O2S O3S O1 CONECT H2S 1 O2S CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M END HET AS8 12 HETSYN AS8 SULFO ETHANOATE HETNAM AS8 ACETYLSULFATE FORMUL AS8 C2 H4 O5 S1 RESIDUE AS9 23 CONECT CAA 4 PAM HAA1 HAA2 HAA3 CONECT PAM 4 CAA OAG OAD N CONECT OAG 1 PAM CONECT OAD 2 PAM HOAD CONECT N 3 PAM CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 1 CG CONECT OD1 2 CG HD1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA xxCONECT HOAD 1 OAD CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 OD1 END HET AS9 23 HETSYN AS9 N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY( HETSYN 2 AS9 METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID HETNAM AS9 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID FORMUL AS9 C5 H10 N1 O6 P1 RESIDUE ASA 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 END HET ASA 15 HETNAM ASA ASPARTIC ALDEHYDE FORMUL ASA C4 H7 N1 O3 RESIDUE ASB 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C2 4 OD1 C1 HC21 HC22 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET ASB 22 HETNAM ASB ASPARTIC ACID-4-CARBOXYMETHYL ESTER FORMUL ASB C6 H9 N1 O6 RESIDUE ASC 20 CONECT C1 3 C2 O1 O4 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C1 C4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET ASC 20 HETNAM ASC ASCORBIC ACID FORMUL ASC C6 H8 O6 RESIDUE ASD 47 CONECT C1 4 C10 C2 H11 H12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ASD 47 HETNAM ASD 4-ANDROSTENE-3-17-DIONE FORMUL ASD C19 H26 O2 RESIDUE ASE 30 CONECT C1 3 C2 C4 O10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 N9 CONECT C7 3 C3 C8 C11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C6 C8 HN9 CONECT O10 2 C1 HO0 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 HN3 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H151 H152 H153 CONECT O16 1 C14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HO0 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET ASE 30 HETNAM ASE N-ACETYL SEROTONIN FORMUL ASE C12 H14 N2 O2 RESIDUE ASF 26 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 S5 H5C1 H5C2 CONECT C7 4 C8 S5 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 O3 O4 CONECT O1 1 S5 CONECT O2 1 S5 CONECT O3 2 C9 HO31 CONECT O4 1 C9 CONECT S5 4 C5 C7 O1 O2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HO31 1 O3 END HET ASF 26 HETNAM ASF 3-(BUTYLSULPHONYL)-PROPANOIC ACID FORMUL ASF C7 H14 O4 S1 RESIDUE ASG 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6A H6B CONECT C7 3 C8 N O7 CONECT C8 4 C7 H8A H8B H8C CONECT O1 2 C1 HO1 CONECT N 3 C2 C7 HN CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT OSA 2 S HOA CONECT OSB 1 S CONECT OSC 1 S CONECT S 4 O4 OSA OSB OSC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H8C 1 C8 CONECT HO1 1 O1 CONECT HN 1 N CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOA 1 OSA END HET ASG 34 HETNAM ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE FORMUL ASG C8 H15 N1 O9 S1 RESIDUE ASH 48 CONECT C10 3 C11 C09 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT C14 3 C09 N13 H14 CONECT C16 3 C05 N15 N17 CONECT C19 3 C18 C20 H19 CONECT C21 3 C20 N22 C28 CONECT C24 4 C23 O25 H24 H24A CONECT CL 1 C02 CONECT C02 3 CL C03 N06 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 C16 N04 N06 CONECT N06 3 C02 C05 C07 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N15 CONECT C09 3 C10 C14 C08 CONECT N13 2 C12 C14 CONECT N15 2 C16 C08 CONECT N17 3 C16 C18 HN17 CONECT C18 3 C19 N17 C29 CONECT C20 3 C19 C21 H20 CONECT N22 3 C21 C23 C27 CONECT C23 4 C24 N22 H23 H23A CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 4 N22 C26 H27 H27A CONECT C28 3 C21 C29 H28 CONECT C29 3 C18 C28 H29 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H03 1 C03 CONECT H07 1 C07 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET ASH 48 HETNAM ASH 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimida HETNAM 2 ASH zo[1,2-a]pyrazin-8-amine FORMUL ASH C21 H19 Cl1 N6 O1 RESIDUE ASI 15 CONECT N 3 CA H H2 CONECT CA 4 N C1 C2 HA CONECT C1 3 CA O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C2 4 CA C H21 H22 CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H21 1 C2 CONECT H22 1 C2 CONECT HXT 1 OXT END HET ASI 15 HETNAM ASI L-ISO-ASPARTATE FORMUL ASI C4 H6 N1 O4 1- RESIDUE ASJ 17 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD1 1 OD1 END HET ASJ 17 HETNAM ASJ (3S)-3-amino-4-hydroxybutanoic acid FORMUL ASJ C4 H9 N1 O3 RESIDUE ASK 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ASK 18 HETSYN ASK ASPARTYLMETHANE HETNAM ASK DEHYDROXYMETHYLASPARTIC ACID FORMUL ASK C5 H9 N1 O3 RESIDUE ASL 25 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C3 4 C2 H8 H9 H10 CONECT C2 4 OD1 C3 C1 H11 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H12 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET ASL 25 HETNAM ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER FORMUL ASL C7 H11 N1 O6 RESIDUE ASM 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET ASM 23 HETNAM ASM 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID FORMUL ASM C8 H10 N2 O3 RESIDUE ASN 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET ASN 17 HETNAM ASN ASPARAGINE FORMUL ASN C4 H8 N2 O3 RESIDUE ASO 23 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ASO 23 HETNAM ASO 1,5-ANHYDROSORBITOL FORMUL ASO C6 H12 O5 RESIDUE ASP 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET ASP 16 HETNAM ASP ASPARTIC ACID FORMUL ASP C4 H7 N1 O4 RESIDUE ASQ 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG P CONECT OXT 2 C HXT CONECT P 4 OD2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET ASQ 21 HETNAM ASQ PHOSPHOASPARTATE FORMUL ASQ C4 H8 N1 O7 P1 RESIDUE ASR 19 CONECT AS 4 O1 O2 O3 C1 CONECT O1 1 AS CONECT O2 2 AS HO2 CONECT O3 2 AS HO3 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 H71 H72 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 N7 CONECT H72 1 N7 END HET ASR 19 HETNAM ASR 4-AMINOPHENYLARSONIC ACID FORMUL ASR C6 H8 As1 N1 O3 RESIDUE AST 4 CONECT AS 3 O1 O2 O3 CONECT O1 1 AS CONECT O2 1 AS CONECT O3 1 AS END HET AST 4 HETNAM AST ARSENITE FORMUL AST As1 O3 3- RESIDUE ASU 24 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT S4' 2 C4' C1' CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 S4' C5' C3' H4' CONECT C1' 4 S4' O1' C2' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO'3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET ASU 24 HETNAM ASU 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL ASU C5 H11 O6 P1 S1 RESIDUE ASV 44 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 3 C30 C33 H321 CONECT C33 3 C32 H331 H332 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H20 1 O20 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H43 1 O43 END HET ASV 44 HETNAM ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE FORMUL ASV C13 H21 N3 O6 S1 RESIDUE ASW 47 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C11 CONECT N6 3 C5 S7 H5 CONECT S7 4 N6 C8 O9 O10 CONECT C8 4 S7 H6 H7 H8 CONECT O9 1 S7 CONECT O10 1 S7 CONECT C11 3 C5 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C3 C12 N14 CONECT N14 3 C13 C15 H11 CONECT C15 3 N14 C16 C28 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C16 C20 N22 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 C26 C28 H19 CONECT C28 3 C15 C23 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 N14 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 END HET ASW 47 HETSYN ASW Amsacrine HETNAM ASW N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfona HETNAM 2 ASW mide FORMUL ASW C21 H19 N3 O3 S1 RESIDUE ASX 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB XD1 XD2 CONECT XD1 1 CG CONECT XD2 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET ASX 15 HETNAM ASX ASP/ASN AMBIGUOUS FORMUL ASX C4 H6 N1 O2 X2 RESIDUE ASY 53 CONECT C9 4 C8 C10 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C10 3 C9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET ASY 53 HETNAM ASY (12E)-10-oxooctadec-12-enoic acid FORMUL ASY C18 H32 O3 RESIDUE ASZ 20 CONECT OAC 1 SAI CONECT SAI 4 OAC OAE OAD CAG CONECT OAE 1 SAI CONECT OAD 2 SAI HAD CONECT CAG 4 SAI CAF HAG1 HAG2 CONECT CAF 4 CAG NAH HAF1 HAF2 CONECT NAH 3 CAF CAB CAA CONECT CAB 4 NAH HAB1 HAB2 HAB3 CONECT CAA 4 NAH HAA1 HAA2 HAA3 CONECT HAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET ASZ 20 HETNAM ASZ 2-(DIMETHYLAMINO)ETHANESULFONIC ACID FORMUL ASZ C4 H11 N1 O3 S1 RESIDUE AT1 40 CONECT N 3 C1 H2 H3 CONECT C 4 C1 C6 H5 H6 CONECT O 2 C2 H1 CONECT C1 4 N C C2 H4 CONECT C2 3 O C1 O1 CONECT O1 1 C2 CONECT O2 2 N1 C7 CONECT O3 2 C4 C5 CONECT N1 2 O2 C5 CONECT C3 4 C7 C9 C10 C11 CONECT C4 4 O3 P H7 H8 CONECT C5 3 O3 N1 C6 CONECT C6 3 C C5 C7 CONECT C7 3 O2 C3 C6 CONECT C9 4 C3 H11 H12 H13 CONECT C10 4 C3 H14 H15 H16 CONECT C11 4 C3 H17 H18 H19 CONECT P 4 C4 O4 O5 O6 CONECT O4 1 P CONECT O5 2 P H9 CONECT O6 2 P H10 CONECT H2 1 N CONECT H3 1 N CONECT H5 1 C CONECT H6 1 C CONECT H1 1 O CONECT H4 1 C1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H9 1 O5 xxCONECT H10 1 O6 END HET AT1 40 HETNAM AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOX HETNAM 2 AT1 AZOLYL)PROPIONIC ACID FORMUL AT1 C11 H19 N2 O7 P1 RESIDUE AT2 40 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT C6 3 C7 N5 N8 CONECT C7 3 C2 C6 H7 CONECT C9 4 C10 N8 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N5 2 C4 C6 CONECT N8 3 C6 C9 HN8 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT C15 3 N12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AT2 40 HETNAM AT2 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO HETNAM 2 AT2 XYLATE FORMUL AT2 C14 H21 N3 O2 RESIDUE AT3 26 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 S24 H3C1 H3C2 CONECT C5 3 O7 C6 S24 CONECT O7 1 C5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H103 H101 H102 CONECT S24 2 C3 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H103 1 C10 CONECT H101 1 C10 CONECT H102 1 C10 END HET AT3 26 HETSYN AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINI HETSYN 2 AT3 UM HETNAM AT3 ACETYLTHIOCHOLINE FORMUL AT3 C7 H16 N1 O1 S1 1+ RESIDUE AT4 42 CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C4 C8 CONECT O2' 2 C2' HO2' CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA HO1A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B S3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT S3B 2 PB HS3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT HO2' 1 O2' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B CONECT HS3B 1 S3B END HET AT4 42 HETSYN AT4 ADENOSINE 5'-O-(2-THIODIPHOSPHATE) HETNAM AT4 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE FORMUL AT4 C10 H15 N5 O9 P2 S1 RESIDUE AT5 44 CONECT O5 1 C7 CONECT C7 3 O5 C8 C6 CONECT C8 4 C7 C11 C10 H8 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C17 C13 H12 CONECT C17 4 C12 H171 H172 H173 CONECT C13 4 C12 CL12 C14 H13 CONECT CL12 1 C13 CONECT C14 4 C13 CL16 H141 H142 CONECT CL16 1 C14 CONECT C10 4 C8 H101 H102 H103 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N4 O4 CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C2 O3 CONECT C2 3 C3 C1 O2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT O4 1 C5 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN4 1 N4 CONECT HO1 1 O1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET AT5 44 HETSYN AT5 ATPENIN A5; AA5 HETNAM AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-H HETNAM 2 AT5 YDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE FORMUL AT5 C15 H21 Cl2 N1 O5 RESIDUE AT6 37 CONECT C2 3 C1 C3 C9 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 N5 N7 CONECT N5 2 C6 C4 CONECT C4 3 N5 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C10 4 C4 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C24 HN12 CONECT C24 3 N12 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 2 C29 N33 CONECT N33 1 C32 CONECT N7 3 C6 HN71 HN72 CONECT C9 4 C2 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AT6 37 HETNAM AT6 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAM HETNAM 2 AT6 IDE FORMUL AT6 C16 H16 N4 O1 RESIDUE AT7 39 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' N3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT N3' 2 C2' N4' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT N4' 2 N3' N5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT N5' 2 N4' HN5' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN5' 1 N5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET AT7 39 HETNAM AT7 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monop HETNAM 2 AT7 hosphate FORMUL AT7 C10 H14 N8 O6 P1 1+ RESIDUE ATA 63 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' CB' CC' HA' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 CB' C' HG'1 HG'2 CONECT CC' 3 CA' O1' O2' CONECT O1' 1 CC' CONECT O2' 2 CC' HO'2 CONECT C' 3 CG' O' N CONECT O' 1 C' CONECT N5 2 C6 C4 CONECT C6 3 N5 N1 N11 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 SG CONECT N3 2 C2 C4 CONECT C4 3 N5 N3 N7 CONECT N 3 C' CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 C2 CB CONECT N7 3 C4 C8 H7 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT ND 3 C CAD HN' CONECT CAD 4 ND CD HA'1 HA'2 CONECT CD 3 CAD OD OT' CONECT OD 1 CD CONECT OT' 2 CD HO' CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HO'2 1 O2' CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H7 1 N7 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN' 1 ND CONECT HA'1 1 CAD CONECT HA'2 1 CAD CONECT HO' 1 OT' END HET ATA 63 HETNAM ATA ATRAZINE GLUTATHIONE CONJUGATE FORMUL ATA C18 H30 N8 O6 S1 RESIDUE ATC 67 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51A H52 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C61 H61 H62 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC1 CONECT N9 3 C9 C91 HN9 CONECT C91 3 N9 O91 C92 CONECT O91 1 C91 CONECT C92 4 C91 N92 H921 H922 CONECT N92 3 C92 C93 C94 CONECT C93 4 N92 H931 H932 H933 CONECT C94 4 N92 H941 H942 H943 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H41 1 C41 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H51 1 C51 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 O10 CONECT HO2 1 O12 CONECT HOC1 1 O1C CONECT HN9 1 N9 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 END HET ATC 67 HETNAM ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYC HETNAM 2 ATC LINE FORMUL ATC C25 H30 N4 O8 RESIDUE ATD 36 CONECT P 4 OP1 OP2 OP3 O3' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO'5 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET ATD 36 HETNAM ATD THYMIDINE-3'-PHOSPHATE FORMUL ATD C10 H15 N2 O8 P1 RESIDUE ATE 50 CONECT O1 2 C3 HO1 CONECT C3 4 O1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C10 H11 H12 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C10 4 C1 C5 C19 C9 CONECT C19 4 C10 H191 H192 H193 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C8 4 C9 C7 C14 H8 CONECT C7 4 C6 C8 H71 H72 CONECT C14 4 C8 C15 C13 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C17 3 C13 C16 H17 CONECT C16 3 C15 C17 H16 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET ATE 50 HETNAM ATE 16,17-ANDROSTENE-3-OL FORMUL ATE C19 H30 O1 RESIDUE ATF 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB F1B F2B CONECT F1B 1 C3B CONECT F2B 1 C3B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATF 49 HETNAM ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ATF C11 H16 F2 N5 O12 P3 RESIDUE ATG 47 CONECT PG 4 O1G O2G S3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT S3G 2 PG HSG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G CONECT HSG3 1 S3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATG 47 HETNAM ATG PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER FORMUL ATG C10 H16 N5 O12 P3 S1 RESIDUE ATH 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 4 C3 C5 OH H4 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 1 C5 CONECT O5 1 C6 CONECT O6 1 C6 CONECT OH 2 C4 HH CONECT H2 1 C2 CONECT H4 1 C4 CONECT HH 1 OH END HET ATH 16 HETNAM ATH 4-HYDROXY-ACONITATE ION FORMUL ATH C6 H3 O7 3- RESIDUE ATI 71 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 C9 H3 CONECT O4 2 C3 HO4 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C3 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 3 C12 O14 N18 CONECT O14 1 C13 CONECT C15 4 C12 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N25 CONECT O21 1 C20 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT N25 3 C20 C26 H25 CONECT C26 4 N25 C27 C29 H26 CONECT C27 3 C26 O28 O33 CONECT O28 1 C27 CONECT C29 4 C26 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT O33 2 C27 H33 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 CONECT H33 1 O33 END HET ATI 71 HETSYN ATI AMASTATIN HETNAM ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTI HETNAM 2 ATI C ACID FORMUL ATI C21 H38 N4 O8 RESIDUE ATJ 13 CONECT P 4 OA1 O1 O2B HP1 CONECT OA1 2 P H1A1 CONECT O1 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B H2B1 H2B2 CONECT C1B 4 C2B H1B1 H1B2 H1B3 xxCONECT H1A1 1 OA1 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT HP1 1 P END HET ATJ 13 HETNAM ATJ ETHYL HYDROGEN PHOSPHONATE FORMUL ATJ C2 H7 O3 P1 RESIDUE ATK 52 CONECT N1 2 C11 C15 CONECT N4 2 C12 C14 CONECT C11 3 N1 C12 H11 CONECT C12 3 N4 C11 N13 CONECT N13 3 C12 C17 N20 CONECT C14 3 N4 C15 N15 CONECT C15 3 N1 C14 H15 CONECT N15 3 C14 C35 C38 CONECT C17 3 N13 C18 C47 CONECT C18 3 C17 C28 C44 CONECT N20 2 N13 C28 CONECT C28 3 C18 N20 H28 CONECT C35 3 N15 C36 H35 CONECT C36 3 C35 C37 C66 CONECT C37 3 C36 C38 H37 CONECT C38 3 N15 C37 H38 CONECT C44 3 C18 C45 H44 CONECT N44 3 C46 C48 HN44 CONECT C45 3 C44 C46 H45 CONECT C46 3 N44 C45 C47 CONECT C47 3 C17 C46 H47 CONECT C48 4 N44 C57 C60 H48 CONECT C57 4 C48 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 C60 H59 H59A CONECT C60 4 C48 C59 H60 H60A CONECT O61 1 C68 CONECT O63 2 C68 HO63 CONECT C66 4 C36 C68 H66 H66A CONECT C68 3 O61 O63 C66 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H44 1 C44 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HO63 1 O63 CONECT H66 1 C66 CONECT H66A 1 C66 END HET ATK 52 HETNAM ATK (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-y HETNAM 2 ATK l}-1H-pyrrol-3-yl)acetic acid FORMUL ATK C22 H22 N6 O2 RESIDUE ATL 38 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OXT CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C6' CONECT C1' 4 O4' C2' N1 H1' CONECT C6' 4 C4' O2' H9'1 H9'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT OXT 2 P HXT xxCONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H9'1 1 C6' CONECT H9'2 1 C6' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 xxCONECT HXT 1 OXT END HET ATL 38 HETNAM ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC HETNAM 2 ATL LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ATL C11 H15 N2 O9 P1 RESIDUE ATM 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET ATM 37 HETNAM ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL ATM C10 H14 N5 O7 P1 RESIDUE ATO 10 CONECT C1 4 C2 H13 H12 H11 CONECT C2 3 C1 C3 O4 CONECT C3 4 C2 CL H32 H31 CONECT O4 1 C2 CONECT CL 1 C3 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H32 1 C3 CONECT H31 1 C3 END HET ATO 10 HETNAM ATO CHLOROACETONE FORMUL ATO C3 H5 Cl1 O1 RESIDUE ATP 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATP 47 HETNAM ATP ADENOSINE-5'-TRIPHOSPHATE FORMUL ATP C10 H16 N5 O13 P3 RESIDUE ATQ 12 CONECT N1 2 C2 C5 CONECT C2 3 N1 S3 N2 CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT N2 3 C2 HN21 HN22 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET ATQ 12 HETNAM ATQ 2-AMINOTHIAZOLINE FORMUL ATQ C3 H6 N2 S1 RESIDUE ATR 47 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P2' CONECT P2' 4 O2' O1P O2P O3P CONECT O1P 1 P2' CONECT O2P 2 P2' HOP2 CONECT O3P 2 P2' HOP3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATR 47 HETNAM ATR 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE FORMUL ATR C10 H16 N5 O13 P3 RESIDUE ATS 49 CONECT AS1 4 OG2 OG3 OG1 C3B CONECT OG2 2 AS1 HO2 CONECT OG3 2 AS1 HO3 CONECT OG1 1 AS1 CONECT PA 4 O5' O11 O13 O12 CONECT O5' 2 PA C5' CONECT O11 2 PA HOB CONECT O13 2 PA PB CONECT O12 1 PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT PB 4 O13 OB2 C3B OB1 CONECT OB2 1 PB CONECT C3B 4 AS1 PB H3B1 H3B2 CONECT OB1 2 PB HB1 CONECT HO2 1 OG2 CONECT HO3 1 OG3 xxCONECT HOB 1 O11 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3B1 1 C3B CONECT H3B2 1 C3B xxCONECT HB1 1 OB1 END HET ATS 49 HETNAM ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPH HETNAM 2 ATS ATE FORMUL ATS C11 H18 As1 N5 O12 P2 RESIDUE ATT 37 CONECT C1 4 C2 N1 C4 H1 CONECT C2 3 C1 O1 N2 CONECT C3 4 N2 H31 H32 H33 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C11 3 N4 S1 N CONECT C12 3 N3 S1 S2 CONECT N3 2 C12 N4 CONECT N4 2 C11 N3 CONECT S1 2 C11 C12 CONECT S2 2 C12 HS2 CONECT N 3 C11 C HN CONECT C 3 N O N1 CONECT O 1 C CONECT N1 3 C1 C HN1 CONECT O1 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 H6 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HS2 1 S2 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 END HET ATT 37 HETNAM ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METH HETNAM 2 ATT YL-3-PHENYL-PROPIONAMIDE FORMUL ATT C13 H15 N5 O2 S2 RESIDUE ATU 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 O4 CONECT C3 4 C2 C12 HC31 HC32 CONECT O4 1 C2 CONECT C5 3 C6 C10 C13 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C13 C15 H11 CONECT C12 3 C3 C13 C14 CONECT C13 3 C5 N11 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 N11 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N20 CONECT C19 3 C14 C18 H19 CONECT N20 3 C18 O21 O22 CONECT O21 1 N20 CONECT O22 1 N20 CONECT HN1 1 N1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 END HET ATU 33 HETSYN ATU ALSTERPAULLONE HETNAM ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6 HETNAM 2 ATU -ONE FORMUL ATU C16 H11 N3 O3 RESIDUE ATV 30 CONECT OAA 1 CAL CONECT OAB 1 CAM CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAF CAH HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAC CAO HAG CONECT CAH 3 CAD CAP HAH CONECT CAI 4 OAK CAR HAI HAIA CONECT CAJ 4 CAR NAS HAJ HAJA CONECT OAK 2 CAI CAR CONECT CAL 3 OAA CAO NAS CONECT CAM 3 OAB CAP NAS CONECT CAN 3 CAE CAF CAQ CONECT CAO 3 CAG CAL CAQ CONECT CAP 3 CAH CAM CAQ CONECT CAQ 3 CAN CAO CAP CONECT CAR 4 CAI CAJ OAK HAR CONECT NAS 3 CAJ CAL CAM CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAR 1 CAR END HET ATV 30 HETSYN ATV N-(2,3-epoxypropyl)-1,8-naphthalimide HETNAM ATV 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3 HETNAM 2 ATV (2H)-dione FORMUL ATV C15 H11 N1 O3 RESIDUE ATW 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 N4 N13 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N15 CONECT C6 3 N1 C5 H6 CONECT N13 3 C3 C17 N20 CONECT N15 3 C5 C26 C29 CONECT C17 3 N13 C18 C38 CONECT C18 3 C17 C19 C35 CONECT C19 3 C18 N20 H19 CONECT N20 2 N13 C19 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 C57 CONECT C28 3 C27 C29 H28 CONECT C29 3 N15 C28 H29 CONECT C35 3 C18 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 N44 CONECT C38 3 C17 C37 H38 CONECT N44 3 C37 C46 HN44 CONECT C46 4 N44 C48 C51 H46 CONECT C48 4 C46 H48 H48A H48B CONECT C51 4 C46 H51 H51A H51B CONECT C57 4 C27 C59 H57 H57A CONECT C59 3 C57 O61 O63 CONECT O61 1 C59 CONECT O63 2 C59 HO63 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN44 1 N44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO63 1 O63 END HET ATW 48 HETNAM ATW (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-y HETNAM 2 ATW l}-1H-pyrrol-3-yl)acetic acid FORMUL ATW C20 H20 N6 O2 RESIDUE ATX 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O C5 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT C5 3 C N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 C6 CONECT O1 2 C5 C2 CONECT C6 4 C2 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET ATX 29 HETSYN ATX 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE HETNAM ATX (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPA HETNAM 2 ATX N-1-ONE FORMUL ATX C9 H15 N3 O2 RESIDUE ATY 46 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HPA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HPB2 CONECT O3B 2 PB HPB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CR CONECT CR 3 O3' OR CHR CONECT OR 1 CR CONECT CHR 4 CR HHR3 HHR2 HHR1 CONECT C2' 4 C3' C1' H2'2 H2'1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C6 3 N1 C5 H6 xxCONECT HPA2 1 O2A xxCONECT HPB2 1 O2B xxCONECT HPB3 1 O3B CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HHR3 1 CHR CONECT HHR2 1 CHR CONECT HHR1 1 CHR CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H6 1 C6 END HET ATY 46 HETNAM ATY 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE FORMUL ATY C12 H18 N2 O12 P2 RESIDUE ATZ 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET ATZ 28 HETSYN ATZ ATRAZINE HETNAM ATZ 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE FORMUL ATZ C8 H14 Cl1 N5 RESIDUE AU 1 END HET AU 1 HETNAM AU GOLD ION FORMUL AU Au1 1+ RESIDUE AU1 43 CONECT O1A 2 PA H1 CONECT PA 4 O1A O2A N3A O5' CONECT O2A 1 PA CONECT N3A 3 PA PB H2 CONECT PB 4 N3A O2B O1B O3B CONECT O2B 1 PB CONECT O1B 2 PB H3 CONECT O3B 2 PB H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' O2' C1' H10 CONECT O2' 2 C2' H11 CONECT C1' 4 C2' O4' N9 H12 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H14 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H15 H16 CONECT H1 1 O1A CONECT H2 1 N3A CONECT H3 1 O1B CONECT H4 1 O3B CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C1' CONECT H13 1 C8 CONECT H14 1 C2 CONECT H15 1 N6 CONECT H16 1 N6 END HET AU1 43 HETSYN AU1 Adenosine 5-(alpha,beta-imido)diphosphate HETNAM AU1 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine FORMUL AU1 C10 H16 N6 O9 P2 RESIDUE AU3 1 END HET AU3 1 HETNAM AU3 GOLD 3+ ION FORMUL AU3 Au1 3+ RESIDUE AU4 43 CONECT C14 4 N15 H141 H142 H143 CONECT N15 3 C14 C15 C12 CONECT C15 4 N15 H151 H152 H153 CONECT C12 3 N15 C7 C11 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C13 CONECT C13 4 C9 N8 C4 H13 CONECT N8 3 C13 HN81 HN82 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 N16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N16 3 C1 C17 C16 CONECT C17 4 N16 H171 H172 H173 CONECT C16 4 N16 H161 H162 H163 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AU4 43 HETNAM AU4 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE) FORMUL AU4 C17 H23 N3 RESIDUE AUC 5 CONECT AU 2 C1 C2 CONECT C1 2 AU N1 CONECT N1 1 C1 CONECT C2 2 AU N2 CONECT N2 1 C2 END HET AUC 5 HETNAM AUC GOLD (I) CYANIDE ION FORMUL AUC C2 Au1 N2 RESIDUE AUK 61 CONECT O27 1 C7 CONECT C7 3 O27 C8 C2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C28 N10 CONECT C28 4 C9 H28 H28A H28B CONECT N10 3 C9 O26 C3 CONECT O26 2 N10 HO26 CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C7 C3 C1 CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C23 C14 CONECT C23 4 C13 H23 H23A H23B CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C24 C18 CONECT C24 4 C17 H24 H24A H24B CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 4 C21 H22 H22A H22B CONECT C25 4 C21 H25 H25A H25B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO26 1 O26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET AUK 61 HETSYN AUK Aurachin C HETNAM AUK 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2, HETNAM 2 AUK 6,10-trien-1-yl]quinolin-4(1H)-one FORMUL AUK C25 H33 N1 O2 RESIDUE AUP 48 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 P C36 CONECT P 3 C7 C9 C27 CONECT C9 3 C2 P C19 CONECT N14 2 C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C9 N14 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 P C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N35 2 C36 C40 CONECT C36 3 C7 N35 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 N35 C39 H40 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET AUP 48 HETNAM AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHO HETNAM 2 AUP SPHINDOL-1-YL)PYRIDINE FORMUL AUP C24 H21 N2 P1 RESIDUE AUR 65 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C20 O4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 C21 O3 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O4 C9 H8 CONECT C20 4 C4 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT C24 4 C25 H241 H242 H243 CONECT C25 3 C24 O5 O25 CONECT O3 2 C3 C6 CONECT O4 2 C4 C8 CONECT O5 2 C5 C25 CONECT O7 2 C7 HO7 CONECT O25 1 C25 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O15 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 O17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O15 O19 CONECT C22 4 C16 H221 H222 H223 CONECT C23 4 O17 H231 H232 H233 CONECT O15 2 C15 C19 CONECT O17 2 C17 C23 CONECT O19 1 C19 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET AUR 65 HETNAM AUR AUROVERTIN B FORMUL AUR C25 H32 O8 RESIDUE AV1 58 CONECT BR1 1 C8A CONECT O3 2 PA PN CONECT PA 4 O3 O1A O2A O5' CONECT PN 4 O3 O1N O2N O5D CONECT C1' 4 C2' O4' N9A H1' CONECT N1A 2 C2A C6A CONECT O1A 2 PA H11A CONECT C1D 4 C2D O4D H1D H1DA CONECT O1N 1 PN CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT O2N 2 PN H12A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4A 3 N3A C5A N9A CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5A 3 C4A C6A N7A CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PN C5D CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C8A 3 BR1 N7A N9A CONECT N9A 3 C1' C4A C8A CONECT H1' 1 C1' CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A xxCONECT H11A 1 O1A xxCONECT H12A 1 O2N END HET AV1 58 HETSYN AV1 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE HETNAM AV1 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-di HETNAM 2 AV1 hydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihy HETNAM 3 AV1 droxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL AV1 C15 H22 Br1 N5 O13 P2 RESIDUE AV2 44 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' V CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' V CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT V 4 O3' O2' O1V O2V CONECT O1V 1 V CONECT O2V 2 V HV xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HV 1 O2V END HET AV2 44 HETNAM AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE FORMUL AV2 C10 H14 N5 O12 P2 V1 RESIDUE AV6 35 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 N13 C15 H12 CONECT N13 3 C2 C12 HN13 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C18 HO21 CONECT O22 2 C17 HO22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT H12 1 C12 END HET AV6 35 HETSYN AV6 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),1 HETSYN 2 AV6 0-PENTAEN-3-YL}BENZENE-1,2-DIOL HETNAM AV6 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol FORMUL AV6 C17 H14 N2 O2 RESIDUE AV9 51 CONECT C1 3 C2 C6 O34 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O33 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 O11 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C11 H13 CONECT C15 3 C16 C11 N28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O25 2 C30 N21 CONECT C11 3 C13 C15 CL4 CONECT N28 3 C15 C35 H28 CONECT O33 2 C6 C49 CONECT O34 2 C1 C53 CONECT C35 3 N28 O36 N37 CONECT O36 1 C35 CONECT N37 2 C35 C38 CONECT C38 3 N37 C43 N21 CONECT C40 4 C30 H401 H402 H403 CONECT C30 3 O25 C40 C43 CONECT C43 3 C38 C30 H43 CONECT N21 3 O25 C38 H21 CONECT CL4 1 C11 CONECT C49 4 O33 H491 H492 H493 CONECT C53 4 O34 H531 H532 H533 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H28 1 N28 CONECT H21 1 N21 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H43 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET AV9 51 HETSYN AV9 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}- HETSYN 2 AV9 3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea HETNAM AV9 TIVOZANIB FORMUL AV9 C22 H19 Cl1 N4 O5 RESIDUE AVC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' V CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' V CONECT C1' 4 O4' C2' N9 H1' CONECT V 4 O3' O2' O1V O2V CONECT O1V 1 V CONECT O2V 2 V HV CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HV 1 O2V CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET AVC 39 HETNAM AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE FORMUL AVC C10 H13 N5 O9 P1 V1 RESIDUE AVD 46 CONECT C5 3 C6 C4 F11 CONECT C6 3 C5 C1 H6 CONECT C2 3 N10 C3 C1 CONECT C4 3 C5 C3 H4 CONECT O40 1 C39 CONECT C39 3 O40 O41 C34 CONECT O41 2 C39 HO41 CONECT C34 3 C39 C33 C28 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C28 H30 CONECT C28 3 C34 C30 N21 CONECT N21 3 C28 C22 C16 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C26 C24 CONECT C26 3 C23 O42 O27 CONECT O42 1 C26 CONECT O27 2 C26 HO27 CONECT C24 3 C23 O25 C17 CONECT O25 1 C24 CONECT C17 3 C24 C18 C16 CONECT C18 3 C17 C13 H18 CONECT C16 3 N21 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 CL29 C13 CONECT CL29 1 C14 CONECT C13 3 C18 C14 N10 CONECT N10 3 C2 C13 HN10 CONECT C3 3 C2 C4 CL12 CONECT CL12 1 C3 CONECT F11 1 C5 CONECT C1 3 C6 C2 F9 CONECT F9 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO41 1 O41 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H22 1 C22 CONECT HO27 1 O27 CONECT H18 1 C18 CONECT H15 1 C15 CONECT HN10 1 N10 END HET AVD 46 HETNAM AVD 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorop HETNAM 2 AVD henyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic ac HETNAM 3 AVD id FORMUL AVD C23 H12 Cl2 F2 N2 O5 RESIDUE AVE 37 CONECT C1 3 C2 C6 F11 CONECT C2 3 C1 C3 F34 CONECT C3 3 C2 C4 H3 CONECT C9 3 O28 C4 N12 CONECT C13 3 N12 O27 N14 CONECT C15 3 C16 C20 N14 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 O29 CONECT C24 3 C18 O26 O25 CONECT O28 1 C9 CONECT C30 4 O29 F32 F33 F31 CONECT CL10 1 C5 CONECT C5 3CL10 C6 C4 CONECT C6 3 C1 C5 H6 CONECT F11 1 C1 CONECT F34 1 C2 CONECT C4 3 C3 C9 C5 CONECT N12 3 C9 C13 HN12 CONECT O27 1 C13 CONECT N14 3 C13 C15 HN14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C24 C17 CONECT O26 2 C24 HO26 CONECT O25 1 C24 CONECT O29 2 C20 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT F31 1 C30 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT HO26 1 O26 END HET AVE 37 HETSYN AVE 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}am HETSYN 2 AVE ino)-3-(trifluoromethoxy)benzoic acid HETNAM AVE 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoro HETNAM 2 AVE methoxybenzoic acid FORMUL AVE C16 H8 Cl1 F5 N2 O5 RESIDUE AVF 48 CONECT C1 3 C2 F9 C6 CONECT C2 3 C1 C3 F22 CONECT C3 3 C2 C4 H3 CONECT C7 3 N10 O20 C4 CONECT C11 3 N12 O19 N10 CONECT C13 3 C14 C18 N12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 F23 CONECT C16 3 C15 C17 H16 CONECT C24 4 C27 N21 H24 H24A CONECT C27 4 C24 C28 H27 H27A CONECT C28 4 C27 C29 C26 H28 CONECT C29 3 C28 O31 O30 CONECT O31 1 C29 CONECT O30 2 C29 HO30 CONECT C26 4 C28 C25 H26 H26A CONECT C25 4 C26 N21 H25 H25A CONECT N21 3 C24 C25 C18 CONECT C18 3 C13 N21 C17 CONECT C17 3 C16 C18 H17 CONECT F23 1 C15 CONECT N12 3 C11 C13 HN12 CONECT O19 1 C11 CONECT N10 3 C7 C11 HN10 CONECT O20 1 C7 CONECT C4 3 C3 C7 C5 CONECT F22 1 C2 CONECT F9 1 C1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 CL8 CONECT CL8 1 C5 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT HO30 1 O30 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H17 1 C17 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 END HET AVF 48 HETSYN AVF 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl HETSYN 2 AVF }amino)-4-fluorophenyl]piperidine-4-carboxylic acid HETNAM AVF 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluor HETNAM 2 AVF o-phenyl}-piperidine-4-carboxylic acid FORMUL AVF C20 H17 Cl1 F3 N3 O4 RESIDUE AVG 25 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 N1 C3 HC2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 O3 HC41 HC42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 HC51 HC52 CONECT C6 4 C5 N2 HC61 HC62 CONECT N2 3 C6 HN21 HN22 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AVG 25 HETNAM AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID FORMUL AVG C6 H14 N2 O3 RESIDUE AVL 35 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC CAD H4 CONECT CAC 4 CAB H5 H6 H7 CONECT CAD 3 CAB OAE CAF CONECT OAE 1 CAD CONECT CAF 3 CAD CAG CAN CONECT CAG 3 CAF CAH NAL CONECT CAH 3 CAG CAI H8 CONECT CAI 3 CAH CAJ H9 CONECT CAJ 3 CAI CAK H10 CONECT CAK 3 CAJ NAL H11 CONECT NAL 3 CAG CAK NAM CONECT NAM 2 NAL CAN CONECT CAN 3 CAF NAM CAO CONECT CAO 4 CAN CAQ CAP H12 CONECT CAQ 4 CAO H13 H14 H15 CONECT CAP 4 CAO H16 H17 H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAP END HET AVL 35 HETNAM AVL 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl] HETNAM 2 AVL propan-1-one FORMUL AVL C14 H18 N2 O1 RESIDUE AVN 18 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 O3 C5 H3 CONECT O3 2 C3 N2 CONECT N2 2 O3 C4 CONECT C4 3 N2 C5 CL1 CONECT C5 4 C3 C4 H51 H52 CONECT CL1 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 END HET AVN 18 HETSYN AVN ACIVICIN HETNAM AVN (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETI HETNAM 2 AVN C ACID FORMUL AVN C5 H7 Cl1 N2 O3 RESIDUE AVP 42 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H'51 H'52 CONECT C4' 4 C5' O4' H'41 H'42 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 H'11 H'12 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC81 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B1 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G1 CONECT O2G 2 PG H2G1 CONECT O3G 1 PG xxCONECT H2A1 1 O2A CONECT H'51 1 C5' CONECT H'52 1 C5' CONECT H'41 1 C4' CONECT H'42 1 C4' CONECT H'11 1 C1' CONECT H'12 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT HC81 1 C8 xxCONECT H2B1 1 O2B xxCONECT H1G1 1 O1G xxCONECT H2G1 1 O2G END HET AVP 42 HETNAM AVP ACYCLOVIR TRIPHOSPHATE FORMUL AVP C8 H14 N5 O12 P3 RESIDUE AVQ 31 CONECT CLD 1 CAQ CONECT CAQ 3 CLD CAF CAR CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAE CLC CAH CONECT CLC 1 CAO CONECT CAH 3 CAO CAR HAH CONECT CAR 3 CAQ CAH CAI CONECT CAI 4 CAR SAM HAI1 HAI2 CONECT SAM 2 CAI CAS CONECT CAS 3 SAM NAK NAL CONECT NAK 2 CAS CAT CONECT NAL 2 CAS NAU CONECT NAU 3 NAL CAT CAP CONECT CAT 3 NAK NAU NAJ CONECT NAJ 2 CAT CAN CONECT CAN 3 NAJ CAA CAG CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CAG 3 CAN CAP HAG CONECT CAP 3 NAU CAG OAB CONECT OAB 2 CAP HAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB 1 OAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG END HET AVQ 31 HETNAM AVQ 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOL HETNAM 2 AVQ O[1,5-A]PYRIMIDIN-7-OL FORMUL AVQ C13 H10 Cl2 N4 O1 S1 RESIDUE AVR 34 CONECT C 3 O C3 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 N5 CONECT C2 3 N1 C3 C10 CONECT C3 3 C C2 C4 CONECT C4 3 C3 N5 C9 CONECT N5 3 N1 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA HB HBA HBB CONECT C10 4 C2 C11 C12 H10 CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C10 H12 H12A H12B CONECT HN 1 N CONECT HNA 1 N CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET AVR 34 HETSYN AVR (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)p HETSYN 2 AVR ropan-1-one HETNAM AVR (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin HETNAM 2 AVR -3-yl]propan-1-one FORMUL AVR C13 H17 N3 O1 RESIDUE AVU 57 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5R CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C1R 4 C2R O4R H1R H1RA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C2R 4 C1R F2R C3R H2R CONECT F2R 1 C2R CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R HO3R CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4R 4 C3R O4R C5R H4R CONECT O4R 2 C1R C4R CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5R 4 C4R O5R H5R H5RA CONECT O5R 2 PB C5R CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1R 1 C1R CONECT H1RA 1 C1R CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H2R 1 C2R CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H4' 1 C4' CONECT H4R 1 C4R CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5R 1 C5R CONECT H5RA 1 C5R END HET AVU 57 HETSYN AVU arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, HETSYN 2 AVU ara-2'F-ADPR HETNAM AVU [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 AVU etrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydro HETNAM 3 AVU xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL AVU C15 H22 F1 N5 O12 P2 RESIDUE AVV 58 CONECT PA 4 O1A O2A O3 O5'A CONECT PN 4 O1N O2N O3 O5'N CONECT F1A 1 C2A CONECT N1A 2 C2A C6A CONECT O1A 2 PA HAO1 CONECT O1N 2 PN HNO1 CONECT C2A 3 F1A N1A N3A CONECT O2A 1 PA CONECT O2N 1 PN CONECT O3 2 PA PN CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HAN6 HANA CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C1'N 4C2'N O4'N HC1A HC1B CONECT C2'A 4C1'A O2'A C3'A HC2' CONECT O2'A 2C2'A HO2' CONECT C2'N 4C1'N O2'N C3'N HC2A CONECT O2'N 2C2'N HO2A CONECT C3'A 4C2'A O3'A C4'A HC3' CONECT O3'A 2C3'A HO3' CONECT C3'N 4C2'N O3'N C4'N HC3A CONECT O3'N 2C3'N HO3A CONECT C4'A 4C3'A O4'A C5'A HC4' CONECT O4'A 2C1'A C4'A CONECT C4'N 4C3'N O4'N C5'N HC4A CONECT O4'N 2C1'N C4'N CONECT C5'A 4C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5'N 4C4'N O5'N HC5B HC5C CONECT O5'N 2 PN C5'N xxCONECT HAO1 1 O1A xxCONECT HNO1 1 O1N CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT HC8 1 C8A CONECT HC1' 1C1'A CONECT HC1A 1C1'N CONECT HC1B 1C1'N CONECT HC2' 1C2'A CONECT HO2' 1O2'A CONECT HC2A 1C2'N CONECT HO2A 1O2'N CONECT HC3' 1C3'A CONECT HO3' 1O3'A CONECT HC3A 1C3'N CONECT HO3A 1O3'N CONECT HC4' 1C4'A CONECT HC4A 1C4'N CONECT HC5' 1C5'A CONECT HC5A 1C5'A CONECT HC5B 1C5'N CONECT HC5C 1C5'N END HET AVV 58 HETSYN AVV 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI HETNAM AVV [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-d HETNAM 2 AVV ihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dih HETNAM 3 AVV ydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphat HETNAM 4 AVV e FORMUL AVV C15 H22 F1 N5 O13 P2 RESIDUE AVW 57 CONECT PA 4 O1A O2A O3 O5'A CONECT PN 4 O1N O2N O3 O5'N CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT O1N 1 PN CONECT C2A 3 N1A N3A HC2 CONECT O2A 2 PA HAO2 CONECT O2N 2 PN HNO2 CONECT O3 2 PA PN CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HAN6 HANA CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C1'N 4C2'N O4'N HC1A HC1B CONECT C2'A 4C1'A O2'A C3'A HC2' CONECT O2'A 2C2'A HO2' CONECT C2'N 4C1'N F2'N C3'N HC2A CONECT F2'N 1C2'N CONECT C3'A 4C2'A O3'A C4'A HC3' CONECT O3'A 2C3'A HO3' CONECT C3'N 4C2'N O3'N C4'N HC3A CONECT O3'N 2C3'N HO3A CONECT C4'A 4C3'A O4'A C5'A HC4' CONECT O4'A 2C1'A C4'A CONECT C4'N 4C3'N O4'N C5'N HC4A CONECT O4'N 2C1'N C4'N CONECT C5'A 4C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5'N 4C4'N O5'N HC5B HC5C CONECT O5'N 2 PN C5'N CONECT HC2 1 C2A xxCONECT HAO2 1 O2A xxCONECT HNO2 1 O2N CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT HC8 1 C8A CONECT HC1' 1C1'A CONECT HC1A 1C1'N CONECT HC1B 1C1'N CONECT HC2' 1C2'A CONECT HO2' 1O2'A CONECT HC2A 1C2'N CONECT HC3' 1C3'A CONECT HO3' 1O3'A CONECT HC3A 1C3'N CONECT HO3A 1O3'N CONECT HC4' 1C4'A CONECT HC4A 1C4'N CONECT HC5' 1C5'A CONECT HC5A 1C5'A CONECT HC5B 1C5'N CONECT HC5C 1C5'N END HET AVW 57 HETSYN AVW ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ri HETSYN 2 AVW bo-2'F-ADPR HETNAM AVW [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 AVW etrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydro HETNAM 3 AVW xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL AVW C15 H22 F1 N5 O12 P2 RESIDUE AVX 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR15 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 N11 C14 CONECT N11 2 C10 N12 CONECT N12 3 N11 C13 C16 CONECT C13 3 N12 C14 N17 CONECT C14 3 C10 C13 H14 CONECT BR15 1 C4 CONECT C16 4 N12 H16 H16A H16B CONECT N17 3 C13 HN17 HN1A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 END HET AVX 27 HETNAM AVX 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5- HETNAM 2 AVX amine FORMUL AVX C11 H10 Br1 N3 O2 RESIDUE AW0 70 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBH CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT OAE 1 CAX CONECT OAF 2 CBE HOAF CONECT OAG 2 CBF HOAG CONECT CAI 3 CAK CAY HAI CONECT CAJ 3 CAL CAY HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAJ CBA HAL CONECT CAN 4 CAO CAP HAN HANA CONECT CAO 4 CAN NAU HAO HAOA CONECT CAP 4 CAN NBI HAP HAPA CONECT CAQ 4 CBG NBI HAQ HAQA CONECT NAU 3 CAO CAX HNAU CONECT NAV 3 CAX CBA HNAV CONECT OAW 2 CBG CBH CONECT CAX 3 OAE NAU NAV CONECT CAY 3 CAA CAI CAJ CONECT CBA 3 CAK CAL NAV CONECT CBD 4 CAB CAC NBI HBD CONECT CBE 4 OAF CBF CBG HBE CONECT CBF 4 OAG CBE CBH HBF CONECT CBG 4 CAQ OAW CBE HBG CONECT CBH 4 N9 OAW CBF HBH CONECT NBI 3 CAP CAQ CBD CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH END HET AW0 70 HETNAM AW0 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propy HETNAM 2 AW0 l)(propan-2-yl)amino]adenosine FORMUL AW0 C24 H34 N8 O4 RESIDUE AW1 79 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBJ CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBM HAD HADA HADB CONECT CAE 4 CBM HAE HAEA HAEB CONECT OAG 1 CAZ CONECT OAH 2 CBG HOAH CONECT OAI 2 CBH HOAI CONECT CAK 3 CAM CBB HAK CONECT CAL 3 CAN CBB HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CAL CBC HAN CONECT CAP 4 CAQ CAR HAP HAPA CONECT CAQ 4 CAP NAW HAQ HAQA CONECT CAR 4 CAP NBK HAR HARA CONECT CAS 4 CBI NBK HAS HASA CONECT NAW 3 CAQ CAZ HNAW CONECT NAX 3 CAZ CBB HNAX CONECT OAY 2 CBI CBJ CONECT CAZ 3 OAG NAW NAX CONECT CBB 3 CAK CAL NAX CONECT CBC 3 CAM CAN CBM CONECT CBF 4 CAA CAB NBK HBF CONECT CBG 4 OAH CBH CBI HBG CONECT CBH 4 OAI CBG CBJ HBH CONECT CBI 4 CAS OAY CBG HBI CONECT CBJ 4 N9 OAY CBH HBJ CONECT NBK 3 CAR CAS CBF CONECT CBM 4 CAC CAD CAE CBC CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET AW1 79 HETNAM AW1 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(pr HETNAM 2 AW1 opan-2-yl)amino]-5'-deoxyadenosine FORMUL AW1 C27 H40 N8 O4 RESIDUE AW2 80 CONECT BR9 1 C08 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 H04 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 N11 CONECT C07 3 C02 C06 C08 CONECT C08 3 BR9 C07 C10 CONECT C10 3 C08 N11 H10 CONECT N11 3 C06 C10 C12 CONECT C12 4 N11 O13 C39 H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 C37 H14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 C34 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 N22 O33 CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 4 C26 C28 C29 C30 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT C31 3 C26 C32 H31 CONECT C32 3 C23 C31 H32 CONECT O33 1 C21 CONECT C34 4 N16 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT C37 4 C14 O38 C39 H37 CONECT O38 2 C37 HO38 CONECT C39 4 C12 C37 O40 H39 CONECT O40 2 C39 HO40 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT HO38 1 O38 CONECT H39 1 C39 CONECT HO40 1 O40 END HET AW2 80 HETNAM AW2 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino} HETNAM 2 AW2 propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl HETNAM 3 AW2 }-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL AW2 C28 H40 Br1 N7 O4 RESIDUE AW3 71 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBJ CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAD CONECT BRH 1 CBB CONECT CAA 4 CBK HAA HAAA HAAB CONECT CAB 4 CBK HAB HABA HABB CONECT CAC 4 CBK HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT OAE 1 CAY CONECT OAF 2 CBF HOAF CONECT OAG 2 CBG HOAG CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAJ CBC HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CBB NBJ HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO NAU HAP HAPA CONECT CAQ 4 CAO NAV HAQ HAQA CONECT CAR 4 NAU CBH HAR HARA CONECT NAU 3 CAP CAR HNAU CONECT NAV 3 CAQ CAY HNAV CONECT NAW 3 CAY CBA HNAW CONECT OAX 2 CBH CBI CONECT CAY 3 OAE NAV NAW CONECT CBA 3 CAJ CAK NAW CONECT CBB 3 C5 BRH CAN CONECT CBC 3 CAL CAM CBK CONECT CBF 4 OAF CBG CBH HBF CONECT CBG 4 OAG CBF CBI HBG CONECT CBH 4 CAR OAX CBF HBH CONECT CBI 4 OAX CBG NBJ HBI CONECT NBJ 3 C4 CAN CBI CONECT CBK 4 CAA CAB CAC CBC CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HNAW 1 NAW CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI END HET AW3 71 HETNAM AW3 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino} HETNAM 2 AW3 propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[ HETNAM 3 AW3 2,3-d]pyrimidin-4-amine FORMUL AW3 C25 H34 Br1 N7 O4 RESIDUE AWH 45 CONECT O5 1 C19 CONECT C19 3 O5 O6 C18 CONECT O6 2 C19 H6 CONECT C18 3 C19 C17 C20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C20 3 C18 C14 H20 CONECT C14 3 C15 C20 N2 CONECT N2 2 C14 C13 CONECT C13 3 N2 N1 S CONECT N1 3 C13 C1 C2 CONECT C1 4 N1 H11C H12C H13C CONECT S 2 C13 C3 CONECT C3 3 S C2 C4 CONECT C2 3 N1 C3 O1 CONECT O1 1 C2 CONECT C4 3 C3 C5 H4C CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 O2 C9 CONECT O2 2 C10 C11 CONECT C11 4 O2 C12 H111 H112 CONECT C12 3 C11 O4 O3 CONECT O4 2 C12 H4 CONECT O3 1 C12 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 HA CONECT H6 1 O6 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4C 1 C4 CONECT HA 1 C6 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 END HET AWH 45 HETSYN AWH 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4 HETSYN 2 AWH -oxothiazolidin-2-ylidene)amino)benzoic acid HETNAM AWH 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]meth HETNAM 2 AWH ylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-yli HETNAM 3 AWH dene]amino]benzoic acid FORMUL AWH C20 H16 N2 O6 S1 RESIDUE AX1 31 CONECT CAG 3 CAQ CAO HAG CONECT CAQ 3 CAG OAM CAP CONECT OAM 2 CAQ CAH CONECT CAH 4 OAM OAL HAH HAHA CONECT OAL 2 CAH CAP CONECT CAP 3 CAQ OAL CAF CONECT CAF 3 CAP CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAG CAE CAS CONECT CAS 3 CAO NAK CAR CONECT NAK 3 CAS CAU HNAK CONECT CAU 3 NAK NAI CAV CONECT NAI 2 CAU CAN CONECT CAN 3 NAI NAB NAJ CONECT NAB 3 CAN HNAB HNAA CONECT NAJ 3 CAN CAT HNAJ CONECT CAT 3 NAJ OAC CAV CONECT OAC 1 CAT CONECT CAV 3 CAU CAT CAR CONECT CAR 3 CAS CAV CAD CONECT CAD 2 CAR NAA CONECT NAA 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HNAK 1 NAK CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAJ 1 NAJ END HET AX1 31 HETNAM AX1 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-p HETNAM 2 AX1 yrrolo[2,3-d]pyrimidine-5-carbonitrile FORMUL AX1 C14 H9 N5 O3 RESIDUE AX2 15 CONECT C2 3 N7 N3 N1 CONECT C4 3 N5 N9 N3 CONECT C6 3 N8 N5 N1 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C6 HN8 HN8A CONECT N5 2 C4 C6 CONECT N9 3 C4 HN9 HN9A CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET AX2 15 HETSYN AX2 Melamine HETNAM AX2 1,3,5-triazine-2,4,6-triamine FORMUL AX2 C3 H6 N6 RESIDUE AX3 22 CONECT CAC 4 CAD CAL HAC HACA CONECT CAD 4 CAC CAL HAD HADA CONECT CAL 4 CAC CAD NAH HAL CONECT NAH 3 CAL CAK HNAH CONECT CAK 3 NAH NAG NAF CONECT NAG 2 CAK CAJ CONECT NAF 2 CAK CAI CONECT CAI 3 NAF NAA NAE CONECT NAA 3 CAI HNAA HNAB CONECT NAE 2 CAI CAJ CONECT CAJ 3 NAG NAE NAB CONECT NAB 3 CAJ HNAC HNAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAL 1 CAL CONECT HNAH 1 NAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB END HET AX3 22 HETNAM AX3 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine FORMUL AX3 C6 H10 N6 RESIDUE AX4 28 CONECT C4 3 C5 N3 SAK CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 NAB CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAF 3 CAD CAO HAF CONECT CAD 3 CAF CAL HAD CONECT CAL 3 CAD CAA CAE CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAE 3 CAL CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAF CAG SAK CONECT SAK 2 C4 CAO CONECT C2 3 N1 N3 NAC CONECT NAC 3 C2 HNAC HNAA CONECT NAB 3 C6 HNAB HNAD CONECT H5 1 C5 CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAB 1 NAB CONECT HNAD 1 NAB END HET AX4 28 HETNAM AX4 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine FORMUL AX4 C11 H12 N4 S1 RESIDUE AX5 28 CONECT C4 3 C5 N3 SAL CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 NAA CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG CAI CONECT CAI 4 CAN SAL HAI HAIA CONECT SAL 2 C4 CAI CONECT C2 3 N1 N3 NAB CONECT NAB 3 C2 HNAB HNAA CONECT NAA 3 C6 HNAC HNAD CONECT H5 1 C5 CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAA CONECT HNAD 1 NAA END HET AX5 28 HETNAM AX5 6-(benzylsulfanyl)pyrimidine-2,4-diamine FORMUL AX5 C11 H12 N4 S1 RESIDUE AX6 32 CONECT C4 3 C5 N3 SAM CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 NAB CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAL 2 CAA CAP CONECT CAP 3 OAL CAG CAF CONECT CAG 3 CAP CAE HAG CONECT CAE 3 CAG CAO HAE CONECT CAF 3 CAP CAD HAF CONECT CAD 3 CAF CAO HAD CONECT CAO 3 CAE CAD CAI CONECT CAI 4 CAO SAM HAI HAIA CONECT SAM 2 C4 CAI CONECT C2 3 N1 N3 NAC CONECT NAC 3 C2 HNAC HNAA CONECT NAB 3 C6 HNAB HNAD CONECT H5 1 C5 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAB 1 NAB CONECT HNAD 1 NAB END HET AX6 32 HETNAM AX6 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine FORMUL AX6 C12 H14 N4 O1 S1 RESIDUE AX7 17 CONECT NAF 3 CAI CAH HNAF CONECT CAI 3 NAF CAD CAJ CONECT CAD 3 CAI CAB HAD CONECT CAB 3 CAD CAC HAB CONECT CAC 3 CAB CAE HAC CONECT CAE 3 CAC CAJ HAE CONECT CAJ 3 CAI CAE NAG CONECT NAG 2 CAJ CAH CONECT CAH 3 NAF NAG NAA CONECT NAA 3 CAH HNAA HNAB CONECT HNAF 1 NAF CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET AX7 17 HETNAM AX7 1H-benzimidazol-2-amine FORMUL AX7 C7 H7 N3 RESIDUE AX8 30 CONECT CAJ 3 CAO CAM HAJ CONECT CAO 3 CAJ CLAC CAN CONECT CLAC 1 CAO CONECT CAN 3 CAO CLAB CAG CONECT CLAB 1 CAN CONECT CAG 3 CAN CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAJ CAF CAK CONECT CAK 4 CAM NAS HAK HAKA CONECT NAS 3 CAK CAR CAP CONECT CAR 3 NAS CAI CAQ CONECT CAI 3 CAR CAE HAI CONECT CAE 3 CAI CAD HAE CONECT CAD 3 CAE CAH HAD CONECT CAH 3 CAD CAQ HAH CONECT CAQ 3 CAR CAH NAL CONECT NAL 2 CAQ CAP CONECT CAP 3 NAS NAL NAA CONECT NAA 3 CAP HNAA HNAB CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET AX8 30 HETNAM AX8 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine FORMUL AX8 C14 H11 Cl2 N3 RESIDUE AXA 54 CONECT CAH 3 CAY CAX HAH CONECT CAY 3 CAH N1 CAZ CONECT N1 3 CAY CAV HN1 CONECT CAV 3 N1 OAC CAM CONECT OAC 1 CAV CONECT CAM 4 CAV OAS HAM HAMA CONECT OAS 2 CAM CAZ CONECT CAZ 3 CAY OAS CAG CONECT CAG 3 CAZ CAF HAG CONECT CAF 3 CAG CAX HAF CONECT CAX 3 CAH CAF CAL CONECT CAL 4 CAX N2 HAL HALA CONECT N2 3 CAL CAW HN2 CONECT CAW 3 N2 OAD CBB CONECT OAD 1 CAW CONECT CBB 3 CAW N3 N4 CONECT N3 2 CBB CBE CONECT N4 3 CBB CBD HN4 CONECT CBD 3 N4 OAE CBF CONECT OAE 1 CBD CONECT CBF 3 CBD CBC CBE CONECT CBC 3 CBF CBA CBG CONECT CBE 3 N3 CBF SAT CONECT SAT 2 CBE CBA CONECT CBA 3 CBC SAT CAJ CONECT CAJ 4 CBA CAI HAJ HAJA CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAK 4 CAI CBG HAK HAKA CONECT CBG 4 CBC CAK CAN HBG CONECT CAN 4 CBG CAU HAN HANA CONECT CAU 3 CAN OAB N5 CONECT OAB 1 CAU CONECT N5 3 CAU HN5 HN5A CONECT HAH 1 CAH CONECT HN1 1 N1 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HBG 1 CBG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET AXA 54 HETNAM AXA (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro HETNAM 2 AXA -2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1 HETNAM 3 AXA ]benzothieno[2,3-d]pyrimidine-2-carboxamide FORMUL AXA C22 H21 N5 O5 S1 RESIDUE AXB 58 CONECT N1 3 CAZ HN1 HN1A CONECT CAZ 3 N1 CBF CBD CONECT CBF 3 CAZ OAD CBG CONECT OAD 1 CBF CONECT CBG 3 CBF OAE CBD CONECT OAE 1 CBG CONECT CBD 3 CAZ CBG N2 CONECT N2 3 CBD CAM CAP CONECT CAM 4 N2 CAK HAM HAMA CONECT CAK 4 CAM CAX HAK HAKA CONECT CAP 4 N2 CAY HAP HAPA CONECT CAY 3 CAP CAJ CAX CONECT CAJ 3 CAY CAW HAJ CONECT CAX 3 CAK CAY CAI CONECT CAI 3 CAX CAH HAI CONECT CAH 3 CAI CAW HAH CONECT CAW 3 CAJ CAH CAO CONECT CAO 4 CAW N3 HAO HAOA CONECT N3 3 CAO CAV HN3 CONECT CAV 3 N3 OAB CBB CONECT OAB 1 CAV CONECT CBB 3 CAV N4 N5 CONECT N4 2 CBB CBH CONECT CBH 3 N4 SAU CBI CONECT SAU 2 CBH CBA CONECT CBA 3 SAU CAQ CBC CONECT CAQ 4 CBA SBK HAQ HAQA CONECT SBK 4 CAQ OAF OAG CAN CONECT OAF 1 SBK CONECT OAG 1 SBK CONECT CAN 4 SBK CAL HAN HANA CONECT CAL 4 CAN CBC HAL HALA CONECT CBC 3 CBA CAL CBI CONECT CBI 3 CBH CBC CBE CONECT CBE 3 CBI OAC N5 CONECT OAC 1 CBE CONECT N5 3 CBB CBE HN5 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HN3 1 N3 CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HN5 1 N5 END HET AXB 58 HETNAM AXB N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tet HETNAM 2 AXB rahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydr HETNAM 3 AXB o-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-car HETNAM 4 AXB boxamide 7,7-dioxide FORMUL AXB C24 H21 N5 O6 S2 RESIDUE AXC 39 CONECT CAN 4 CAL HAN1 HAN2 HAN3 CONECT CAL 3 CAN NAM NAK CONECT NAM 2 CAL CAJ CONECT NAK 2 CAL NAI CONECT NAI 3 NAK CAJ CAH CONECT CAJ 3 NAM NAI CAE CONECT CAE 3 CAJ CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC NAG CONECT NAG 2 CAD CAH CONECT CAH 3 NAI NAG SAO CONECT SAO 2 CAH CAP CONECT CAP 4 SAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP NAU NAR CONECT NAU 2 CAQ CAT CONECT CAT 3 NAU CAY CAS CONECT CAY 3 CAT CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAS HAV CONECT CAS 3 CAT CAV NAR CONECT NAR 3 CAQ CAS HAR CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR 1 NAR CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV END HET AXC 39 HETNAM AXC 5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4] HETNAM 2 AXC TRIAZOLO[1,5-C]QUINAZOLINE FORMUL AXC C18 H14 N6 S1 RESIDUE AXD 58 CONECT N1 3 C2 C17 HN1 CONECT C2 4 N1 C3 C7 C26 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C18 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C2 C6 H71 H72 CONECT C8 4 N9 C12 C24 H8 CONECT N9 3 C8 C10 C15 CONECT C10 4 N9 C11 C13 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 H141 H142 CONECT C15 3 N9 O16 C17 CONECT O16 1 C15 CONECT C17 4 N1 C15 H171 H172 CONECT C18 3 N5 C19 N23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 2 C8 C25 CONECT C25 2 C24 H25 CONECT C26 4 C2 H261 H262 H263 CONECT C27 3 C20 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO28 1 O28 END HET AXD 58 HETNAM AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1 HETNAM 2 AXD -YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTI HETNAM 3 AXD NIC ACID FORMUL AXD C21 H29 N5 O3 RESIDUE AXF 76 CONECT C2 4 C4 S1 C14 H2 CONECT C4 4 C2 N6 C17 H4 CONECT S1 2 C2 C38 CONECT N6 3 C4 C8 HN6 CONECT C8 4 N6 C11 H81 H82 CONECT C11 4 C8 C14 H111 H112 CONECT C14 4 C2 C11 H141 H142 CONECT C17 3 C4 N18 O76 CONECT N18 3 C17 C20 H18 CONECT C20 4 N18 C22 C72 H20 CONECT C22 3 C20 N23 O71 CONECT N23 3 C22 C25 H23 CONECT C25 4 N23 C27 C41 H25 CONECT C27 4 C25 S30 H271 H272 CONECT S30 2 C27 C31 CONECT C31 4 S30 C34 H311 H312 CONECT C34 3 C31 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 4 S1 C36 H381 H382 CONECT C41 4 C25 O43 C45 H41 CONECT O43 2 C41 H43 CONECT C45 4 C41 C48 H451 H452 CONECT C48 4 C45 C50 C54 H48 CONECT C50 4 C48 H501 H502 H503 CONECT C54 3 C48 O55 N56 CONECT O55 1 C54 CONECT N56 3 C54 C58 H56 CONECT C58 4 N56 C61 H581 H582 CONECT C61 4 C58 C64 H611 H612 CONECT C64 4 C61 C67 H641 H642 CONECT C67 4 C64 H671 H672 H673 CONECT O71 1 C22 CONECT C72 4 C20 H721 H722 H723 CONECT O76 1 C17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 N18 CONECT H20 1 C20 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 C41 CONECT H43 1 O43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H56 1 N56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 END HET AXF 76 HETNAM AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S HETNAM 2 AXF ,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14 HETNAM 3 AXF ,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TR HETNAM 4 AXF IAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE FORMUL AXF C24 H42 N4 O4 S2 RESIDUE AXI 46 CONECT O81 1 C80 CONECT C80 3 O81 N82 C23 CONECT N82 3 C80 C88 H82 CONECT C88 4 N82 H881 H882 H883 CONECT C23 3 C80 C22 C18 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C18 3 C23 C19 S24 CONECT C19 3 C20 C18 H19 CONECT S24 2 C18 C07 CONECT C07 3 S24 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C12 3 C07 C11 H12 CONECT C11 3 C12 N15 C10 CONECT N15 2 C11 N14 CONECT N14 3 N15 C13 H14 CONECT C13 3 N14 C10 C16 CONECT C10 3 C09 C11 C13 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C02 H17 CONECT C02 3 C17 N03 C01 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C01 H06 CONECT C01 3 C02 C06 H01 CONECT H82 1 N82 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H09 1 C09 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 END HET AXI 46 HETSYN AXI N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-Y HETSYN 2 AXI LSULFANYL)-BENZAMIDE HETNAM AXI AXITINIB FORMUL AXI C22 H18 N4 O1 S1 RESIDUE AXL 46 CONECT C1 3 O1 C2 HC1 CONECT O1 1 C1 CONECT C2 4 C1 C3 N8 HC2 CONECT C3 4 C2 S4 N7 HC3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 2 C61 H62O CONECT O63 1 C61 CONECT N7 3 C3 C6 HN7 CONECT N8 3 C2 C9 HN8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 4 C9 N11 C12 H10 CONECT N11 3 C10 H111 H112 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C15 H18O CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HC6 1 C6 CONECT H62O 1 O62 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18O 1 O18 END HET AXL 46 HETSYN AXL AMOXICILLIN, bound form HETNAM AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-E HETNAM 2 AXL THYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL AXL C16 H21 N3 O5 S1 RESIDUE AXM 34 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 O30 H1 CONECT O30 2 N29 H2 CONECT C26 4 C27 C5 H3 H4 CONECT C5 4 C26 C4 C9 C6 CONECT C4 4 C5 C3 H5 H6 CONECT C3 4 C4 C2 C10 H7 CONECT C9 4 C5 C1 H8 H9 CONECT C1 4 C9 C8 C2 H10 CONECT C8 4 C1 C7 H11 H12 CONECT C2 4 C3 C1 H13 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C8 C6 C10 H17 CONECT C10 4 C3 C7 H18 H19 CONECT H1 1 N29 CONECT H2 1 O30 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C1 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C10 CONECT H19 1 C10 END HET AXM 34 HETSYN AXM Adamantane acetic acid hydroxamate HETNAM AXM N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl] HETNAM 2 AXM acetamide FORMUL AXM C12 H19 N1 O2 RESIDUE AXP 41 CONECT P1 4 C2 O1P O2P O3P CONECT C2 4 P1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET AXP 41 HETNAM AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPY HETNAM 2 AXP RANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE) FORMUL AXP C10 H20 N1 O9 P1 RESIDUE AXQ 100 CONECT S1 2 C2 C28 CONECT C2 4 S1 C5 H21 H22 CONECT C5 4 C2 N7 C55 H5 CONECT N7 3 C5 C9 HN7 CONECT C9 3 N7 C10 O54 CONECT C10 4 C9 N12 C50 H10 CONECT N12 3 C10 C14 H12 CONECT C14 3 N12 C15 O49 CONECT C15 4 C14 C17 N31 H15 CONECT C17 4 C15 S20 H171 H172 CONECT S20 2 C17 C21 CONECT C21 4 S20 C24 H211 H212 CONECT C24 3 C21 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 4 S1 C26 H281 H282 CONECT N31 3 C15 C33 H31 CONECT C33 3 N31 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 C36 CONECT C36 4 O35 C37 C41 C45 CONECT C37 4 C36 H371 H372 H373 CONECT C41 4 C36 H411 H412 H413 CONECT C45 4 C36 H451 H452 H453 CONECT O49 1 C14 CONECT C50 4 C10 H501 H502 H503 CONECT O54 1 C9 CONECT C55 4 C5 O57 C59 H55 CONECT O57 2 C55 H57 CONECT C59 4 C55 C62 H591 H592 CONECT C62 4 C59 C64 C68 H62 CONECT C64 4 C62 H641 H642 H643 CONECT C68 3 C62 O69 N70 CONECT O69 1 C68 CONECT N70 3 C68 C72 H70 CONECT C72 4 N70 C74 C84 H72 CONECT C74 4 C72 C76 C80 H74 CONECT C76 4 C74 H761 H762 H763 CONECT C80 4 C74 H801 H802 H803 CONECT C84 3 C72 O85 N86 CONECT O85 1 C84 CONECT N86 3 C84 C88 H86 CONECT C88 4 N86 C91 H881 H882 CONECT C91 4 C88 C94 H911 H912 CONECT C94 4 C91 C97 H941 H942 CONECT C97 4 C94 H971 H972 H973 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 N31 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H55 1 C55 CONECT H57 1 O57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H62 1 C62 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H70 1 N70 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H86 1 N86 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 END HET AXQ 100 HETNAM AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-M HETNAM 2 AXQ ETHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8- HETNAM 3 AXQ DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}- HETNAM 4 AXQ CARBAMIC ACID TERT-BUTYL ESTER FORMUL AXQ C31 H55 N5 O7 S2 RESIDUE AXR 23 CONECT O5 2 C5 HO5 CONECT C5 4 O5 C4 H5 H5A CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O4 C2 O1 H1 CONECT O1 2 C1 C6 CONECT C6 4 O1 H6 H6A H6B CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET AXR 23 HETSYN AXR 1-O-methyl-alpha-D-arabinofuranoside HETNAM AXR methyl alpha-D-arabinofuranoside FORMUL AXR C6 H12 O5 RESIDUE AXT 96 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HA CONECT O4 1 C4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C24 C26 C38 CONECT C26 3 C21 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O24 1 C24 CONECT O23 2 C23 HB CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HB 1 O23 END HET AXT 96 HETSYN AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE HETNAM AXT ASTAXANTHIN FORMUL AXT C40 H52 O4 RESIDUE AXW 53 CONECT F22 1 C22 CONECT C22 3 F22 C23 C21 CONECT C23 3 C22 C24 H1 CONECT C24 3 C23 C25 H2 CONECT C25 3 C24 C26 H3 CONECT C26 3 C25 C21 H4 CONECT C21 3 C22 C26 C13 CONECT C13 4 C21 N12 H5 H6 CONECT N12 3 C13 C11 H7 CONECT C11 4 N12 C10 H9 H10 CONECT C10 4 C11 O09 H11 H12 CONECT O09 2 C10 C4' CONECT C4' 4 O09 C5' C3' H13 CONECT C5' 4 C4' N1' H14 H15 CONECT N1' 3 C5' C2' H16 CONECT C2' 4 N1' C3' H18 H19 CONECT C3' 4 C4' C2' C08 H20 CONECT C08 4 C3' C06 H21 H22 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H23 H24 CONECT C03 3 C02 C04 H25 CONECT C05 3 C06 C04 H26 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H27 H28 H29 CONECT H1 1 C23 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C26 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 N12 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 N1' CONECT H18 1 C2' CONECT H19 1 C2' CONECT H20 1 C3' CONECT H21 1 C08 CONECT H22 1 C08 CONECT H23 1 N02 CONECT H24 1 N02 CONECT H25 1 C03 CONECT H26 1 C05 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C07 END HET AXW 53 HETNAM AXW 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolid HETNAM 2 AXW in-3-yl]methyl}-4-methylpyridin-2-amine FORMUL AXW C20 H27 F1 N4 O1 RESIDUE AXX 34 CONECT O5 1 C4 CONECT C4 3 O5 C2 N6 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 C1 H31 H32 CONECT C1 4 C2 C3 H11 H12 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 S11 C8 CONECT S11 2 C7 C10 CONECT C10 3 S11 C18 C9 CONECT C18 4 C10 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C9 H151 H152 CONECT C9 3 C10 C15 C8 CONECT C8 3 C7 C9 C12 CONECT C12 3 C8 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN6 1 N6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 N14 CONECT H142 1 N14 END HET AXX 34 HETNAM AXX 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BEN HETNAM 2 AXX ZOTHIOPHENE-3-CARBOXAMIDE FORMUL AXX C13 H16 N2 O2 S1 RESIDUE AY0 35 CONECT C1 4 N H15 H3 H13 CONECT O2 1 C6 CONECT O 1 C CONECT O4 1 P1 CONECT O5 2 P1 H4 CONECT O6 2 P1 H5 CONECT C2 3 C4 C8 H6 CONECT C3 3 C5 C8 H7 CONECT C4 3 C2 C9 H8 CONECT C5 3 C3 C9 H9 CONECT N 3 C1 C6 H2 CONECT O7 2 C8 P1 CONECT C6 3 O2 N C10 CONECT C 3 O C11 OXT CONECT C8 3 C2 C3 O7 CONECT C9 3 C4 C5 C12 CONECT C10 4 C6 C11 C12 H10 CONECT C11 4 C C10 C12 H11 CONECT C12 4 C9 C10 C11 H12 CONECT P1 4 O4 O5 O6 O7 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H15 1 C1 CONECT H3 1 C1 CONECT H4 1 O5 CONECT H5 1 O6 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C1 CONECT H2 1 N END HET AY0 35 HETNAM AY0 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)pheny HETNAM 2 AY0 l]cyclopropanecarboxylic acid FORMUL AY0 C12 H14 N1 O7 P1 RESIDUE AY1 82 CONECT C1 3 N1 O1 H1 CONECT C2 3 C3 C7 N1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C12 HO5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 O2 CONECT C8 4 C6 N2 O3 H8 CONECT C9 4 N2 C10 C17 H9 CONECT O9 1 C24 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O5 C13 O4 H12 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 O8 H14 CONECT C4 3 C3 C5 H4 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C8 C9 HN2 CONECT O1 1 C1 CONECT O2 2 C7 HO2 CONECT O3 2 C8 HO3 CONECT C10 4 C9 C11 O4 H10 CONECT O4 2 C12 C10 CONECT O6 2 C15 C17 CONECT C15 4 C14 O6 C16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C9 O6 O7 H17 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT O7 2 C17 HO7 CONECT O8 2 C14 C24 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O9 O8 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO7 1 O7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AY1 82 HETNAM AY1 ANTIMYCIN A1 FORMUL AY1 C27 H44 N2 O9 RESIDUE AY9 18 CONECT C1 4 C2 O5 H11C H12C CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O2 1 C2 CONECT O3 2 C3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET AY9 18 HETNAM AY9 Ascopyrone M FORMUL AY9 C6 H8 O4 RESIDUE AYA 18 CONECT N 3 CA CT H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CT 3 N OT CM CONECT OT 1 CT CONECT CM 4 CT HM1 HM2 HM3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET AYA 18 HETNAM AYA N-ACETYLALANINE FORMUL AYA C5 H9 N1 O3 RESIDUE AYB 70 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 4 CAA CAO HAJ HAJA CONECT CAO 4 CAJ OAW HAO HAOA CONECT OAW 2 CAO CBA CONECT CBA 3 OAW OAD NAV CONECT OAD 1 CBA CONECT NAV 3 CBA CAP HNAV CONECT CAP 4 NAV CAM HAP HAPA CONECT CAM 4 CAP CAN HAM HAMA CONECT CAN 4 CAM CB HAN HANA CONECT CB 4 CAN CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C PBL CONECT PBL 4 OAY OAI OAF O5' CONECT OAI 1 PBL CONECT OAF 2 PBL HOAF CONECT O5' 2 PBL C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAV 1 NAV CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N xxCONECT HOAF 1 OAF CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET AYB 70 HETSYN AYB NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE HETNAM AYB 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexa HETNAM 2 AYB noyl}oxy)(hydroxy)phosphoryl]adenosine FORMUL AYB C20 H32 N7 O10 P1 RESIDUE AYC 26 CONECT OAD 1 CAQ CONECT CAQ 3 OAD CAB NAP CONECT CAB 4 CAQ HAB1 HAB2 HAB3 CONECT NAP 3 CAQ CAR HAP CONECT CAR 4 NAP CAA CAU HAR CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAU 3 CAR CAM OXT CONECT CAM 4 CAU CAL HAM1 HAM2 CONECT CAL 4 CAM CAS HAL1 HAL2 CONECT CAS 3 CAL OAG OAE CONECT OAG 2 CAS HAG CONECT OAE 1 CAS CONECT OXT 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP 1 NAP CONECT HAR 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG 1 OAG END HET AYC 26 HETSYN AYC (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID HETNAM AYC ALAREMYCIN 2 FORMUL AYC C8 H13 N1 O4 RESIDUE AYD 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT C5 3 C4 C6 H5 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B END HET AYD 44 HETNAM AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PEN HETNAM 2 AYD T-3-ENYL DIPHOSPHATE FORMUL AYD C11 H20 N4 O7 P2 RESIDUE AYE 11 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 H3 H3A CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET AYE 11 HETSYN AYE ALLYLAMINE HETNAM AYE prop-2-en-1-amine FORMUL AYE C3 H7 N1 RESIDUE AYG 36 CONECT CA1 4 CB1 C1 N1 HA1 CONECT CA2 3 CB2 C2 N2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C1 3 CA1 N2 N3 CONECT N1 3 CA1 HN11 H2 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT C3 3 CA3 O3 OXT CONECT N3 3 CA3 C1 C2 CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HA1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HN11 1 N1 CONECT H2 1 N1 CONECT HXT 1 OXT END HET AYG 36 HETSYN AYG PEPTIDE DERIVED CHROMOPHORE HETNAM AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 AYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL AYG C14 H15 N3 O4 RESIDUE AYH 83 CONECT N1 3 C3 C49 HN1 CONECT C3 4 N1 C5 C35 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C12 H9 H9A CONECT C12 4 C9 C14 C18 H12 CONECT C14 4 C12 H14 H14A H14B CONECT C18 3 C12 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C22 HN20 CONECT C22 4 N20 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 C31 H28 H28A CONECT C31 4 C28 H31 H31A H31B CONECT C35 4 C3 C38 H35 H35A CONECT C38 3 C35 C39 C47 CONECT C39 3 C38 C41 H39 CONECT C41 3 C39 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C47 H45 CONECT C47 3 C38 C45 H47 CONECT C49 3 N1 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 C53 C64 H51 CONECT C53 4 C51 C56 H53 H53A CONECT C56 4 C53 C58 C67 H56 CONECT C58 4 C56 C61 H58 H58A CONECT C61 4 C58 C64 H61 H61A CONECT C64 4 C51 C61 H64 H64A CONECT C67 4 C56 N68 C76 C80 CONECT N68 3 C67 C70 HN68 CONECT C70 3 N68 O71 C72 CONECT O71 1 C70 CONECT C72 4 C70 H72 H72A H72B CONECT C76 4 C67 H76 H76A H76B CONECT C80 4 C67 H80 H80A H80B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HN68 1 N68 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H76B 1 C76 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 END HET AYH 83 HETSYN AYH (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecar HETSYN 2 AYH boxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hy HETSYN 3 AYH droxy-pentyl)-amide HETNAM AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R) HETNAM 2 AYH -1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl HETNAM 3 AYH ]cyclohexanecarboxamide FORMUL AYH C29 H47 N3 O4 RESIDUE AYI 69 CONECT CAB 4 NAT HAB HABA H31 CONECT OAH 1 CAZ CONECT OAJ 1 CBB CONECT OAK 1 PBK CONECT OAL 2 PBK HOAL CONECT OAM 2 PBK HOAM CONECT CAN 3 CAP CBC HAN CONECT CAO 3 CAQ CBC HAO CONECT CAP 3 CAN CBD HAP CONECT CAQ 3 CAO CBD HAQ CONECT NAT 3 CAB CAZ H32 CONECT OAW 2 CBC PBK CONECT CAZ 3 OAH NAT CBH CONECT CBB 3 OAJ CBI NAV CONECT CBC 3 CAN CAO OAW CONECT CBD 3 CAP CAQ CBJ CONECT CBH 4 CAZ CBI CBJ HBH CONECT CBI 4 CBB CBH CBJ HBI CONECT CBJ 4 CBD CBH CBI HBJ CONECT PBK 4 OAK OAL OAM OAW CONECT CAA 4 CAR HAA HAAA HAAB CONECT OAI 1 CBA CONECT CAR 4 CAA CBE HAR HARA CONECT CAC 4 CBE HAC HACA HACB CONECT NAV 3 CBB CBG HNAV CONECT CBA 3 OAI CBG N CONECT CBE 4 CAR CAC CBG HBE CONECT CBG 4 NAV CBA CBE HBG CONECT C 3 O CA NAE CONECT N 3 CBA CA HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT NAE 3 C HNAE HNAA CONECT OD1 1 CG CONECT ND2 3 CG HND2 HNDA CONECT HAB 1 CAB CONECT HABA 1 CAB xxCONECT HOAL 1 OAL xxCONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT H31 1 CAB CONECT H32 1 NAT CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HBE 1 CBE CONECT HBG 1 CBG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HND2 1 ND2 CONECT HNDA 1 ND2 END HET AYI 69 HETNAM AYI (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dic HETNAM 2 AYI arbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-m HETNAM 3 AYI ethylcarbamoylcyclopropyl}phenyl) ester FORMUL AYI C22 H32 N5 O9 P1 RESIDUE AYL 57 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P CAR CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CAC 3 CAD CAS OBF CONECT CAD 3 CAC CAJ HAD CONECT CAH 3 CAK CAS HAH CONECT CAJ 3 CAD CAK HAJ CONECT CAK 3 CAH CAJ CAP CONECT CAP 4 CAK CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 O2P CAQ HAR HARA CONECT CAS 3 CAC CAH HAS CONECT OBF 2 CAC HOBF CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HOBF 1 OBF END HET AYL 57 HETNAM AYL 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl HETNAM 2 AYL }adenosine FORMUL AYL C19 H24 N5 O8 P1 RESIDUE AYM 44 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 C15 H141 H142 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 C24 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 H201 H202 H203 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET AYM 44 HETNAM AYM 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL- HETNAM 2 AYM 2-YL)METHYL]ACRYLAMIDE FORMUL AYM C19 H20 N4 O1 RESIDUE AYQ 67 CONECT CAA 4 NAU HAA HAAA H28 CONECT OAI 1 CBC CONECT OAJ 1 CBD CONECT OAM 1 PBL CONECT OAK 2 PBL HOAK CONECT OAL 2 PBL HOAL CONECT CAN 3 CAP CBE HAN CONECT CAO 3 CAQ CBE HAO CONECT CAP 3 CAN CBF HAP CONECT CAQ 3 CAO CBF HAQ CONECT NAU 3 CAA CBC H29 CONECT OAX 2 CBE PBL CONECT CBC 3 OAI NAU CBI CONECT CBD 3 OAJ CBJ N CONECT CBE 3 CAN CAO OAX CONECT CBF 3 CAP CAQ CBK CONECT CBI 4 CBC CBJ CBK HBI CONECT CBJ 4 CBD CBI CBK HBJ CONECT CBK 4 CBF CBI CBJ HBK CONECT PBL 4 OAM OAK OAL OAX CONECT N 3 CBD CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAV CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HNE2 HNEA CONECT NAV 3 C CBH HNAV CONECT CBH 4 NAV CBA CAT HBH CONECT CBA 3 CBH OAG NAD CONECT OAG 1 CBA CONECT CAT 4 CBH CAZ HAT HATA CONECT CAZ 3 CAT OAF NAC CONECT OAF 1 CAZ CONECT NAC 3 CAZ HNAC HNAA CONECT NAD 3 CBA HNAD HNAB CONECT HAA 1 CAA CONECT HAAA 1 CAA xxCONECT HOAK 1 OAK xxCONECT HOAL 1 OAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT H28 1 CAA CONECT H29 1 NAU CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNE2 1 NE2 CONECT HNEA 1 NE2 CONECT HNAV 1 NAV CONECT HBH 1 CBH CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD END HET AYQ 67 HETNAM AYQ N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonoox HETNAM 2 AYQ y)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartami HETNAM 3 AYQ de FORMUL AYQ C21 H29 N6 O10 P1 RESIDUE AYX 35 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 H113 CONECT C14 3 C13 C15 H114 CONECT C15 3 C10 C14 H115 CONECT N16 3 C12 O16 O17 CONECT O16 1 N16 CONECT O17 1 N16 CONECT H111 1 C11 CONECT HN1 1 N1 CONECT H113 1 C13 CONECT H114 1 C14 CONECT H115 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET AYX 35 HETNAM AYX 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide FORMUL AYX C13 H12 N4 O5 S1 RESIDUE AZ0 90 CONECT C11 3 O11 O2 N CONECT O11 1 C11 CONECT O2 2 C11 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 NAL CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OAE 1 CAD CONECT CAD 3 OAE OAC CAF CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CAA HAB HABA CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAF 4 CAD OAJ CAG HAF CONECT OAJ 2 CAF HOAJ CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 3 CAG OAI NAK CONECT OAI 1 CAH CONECT NAK 3 CAH NAL CAN CONECT NAL 3 C1 NAK HNAA CONECT CAN 4 NAK CAO HAN HANA CONECT CAO 4 CAN CAP CAM HAO CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAM 4 CAO HAM HAMA HAMB CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD24 1CD21 CONECT HD25 1CD21 CONECT HD26 1CD21 CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HOAJ 1 OAJ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAA 1 NAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM END HET AZ0 90 HETNAM AZ0 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl HETNAM 2 AZ0 )-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazape HETNAM 3 AZ0 ntadecan-15-oate FORMUL AZ0 C30 H48 N4 O8 RESIDUE AZ1 29 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET AZ1 29 HETNAM AZ1 AZELAIC ACID FORMUL AZ1 C9 H16 O4 RESIDUE AZ2 52 CONECT C1 3 C2 C19 C26 CONECT C2 4 C1 C5 H21 H22 CONECT C5 4 C2 O7 C15 H51 CONECT O7 2 C5 C8 CONECT C8 4 O7 C11 H81 H82 CONECT C11 4 C8 H111 H112 H113 CONECT C15 3 C5 O16 O18 CONECT O16 2 C15 H161 CONECT O18 1 C15 CONECT C19 3 C1 C21 H191 CONECT C21 3 C19 C23 H211 CONECT C23 3 C21 C24 O28 CONECT C24 3 C23 C26 H241 CONECT C26 3 C1 C24 H261 CONECT O28 2 C23 C29 CONECT C29 4 O28 C32 H291 H292 CONECT C32 4 C29 C35 H321 H322 CONECT C35 3 C32 C36 C43 CONECT C36 3 C35 C38 H361 CONECT C38 3 C36 C40 H381 CONECT C40 3 C38 C41 O45 CONECT C41 3 C40 C43 H411 CONECT C43 3 C35 C41 H431 CONECT O45 2 C40 S46 CONECT S46 4 O45 C47 O51 O52 CONECT C47 4 S46 H471 H472 H473 CONECT O51 1 S46 CONECT O52 1 S46 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 O16 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H381 1 C38 CONECT H411 1 C41 CONECT H431 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET AZ2 52 HETSYN AZ2 AZ 242 HETNAM AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ET HETNAM 2 AZ2 HOXY)PHENYL]PROPANOIC ACID FORMUL AZ2 C20 H24 O7 S1 RESIDUE AZ3 55 CONECT N2 3 C7 H1 H2 CONECT C7 3 N2 N1 C3 CONECT N1 2 C7 H3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H4 CONECT C1 3 C2 C6 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C1 C5 O1 CONECT O1 2 C6 C8 CONECT C8 4 O1 C9 H8 H9 CONECT C9 4 C8 C10 H10 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 4 C10 C12 H14 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C14 H18 H19 CONECT C14 4 C13 O2 H20 H21 CONECT O2 2 C14 C15 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H22 CONECT C17 3 C16 C18 H23 CONECT C20 3 C15 C19 H24 CONECT C19 3 C20 C18 H25 CONECT C18 3 C17 C19 C21 CONECT C21 3 C18 N3 N4 CONECT N3 2 C21 H26 CONECT N4 3 C21 H27 H28 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C20 CONECT H25 1 C19 CONECT H26 1 N3 CONECT H27 1 N4 CONECT H28 1 N4 END HET AZ3 55 HETNAM AZ3 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide FORMUL AZ3 C21 H28 N4 O2 RESIDUE AZ5 38 CONECT C3 3 C2 C4 H3 CONECT C19 3 C20 N18 H19 CONECT C21 3 C20 N22 H21 CONECT C10 3 C9 N11 H10 CONECT C20 3 C19 C21 F23 CONECT C9 3 C10 C8 CL2 CONECT C2 3 C3 C1 N6 CONECT C4 3 C3 N5 N7 CONECT C8 3 C9 N13 N7 CONECT C17 3 C15 N18 N22 CONECT C12 3 N11 N13 N14 CONECT C1 4 C2 H11C H12C H13C CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C17 C16 N14 H15 CONECT N18 2 C19 C17 CONECT N22 2 C21 C17 CONECT N11 2 C10 C12 CONECT N13 2 C8 C12 CONECT N5 3 C4 N6 H5 CONECT N6 2 C2 N5 CONECT N7 3 C4 C8 H7 CONECT N14 3 C12 C15 H14 CONECT F23 1 C20 CONECT CL2 1 C9 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H5 1 N5 CONECT H7 1 N7 CONECT H15 1 C15 CONECT H14 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AZ5 38 HETNAM AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-( HETNAM 2 AZ5 5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE FORMUL AZ5 C14 H14 Cl1 F1 N8 RESIDUE AZ7 37 CONECT CL6 1 C5 CONECT C5 3 CL6 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL5 C2 CONECT CL5 1 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N9 C2 CONECT N9 2 C3 C8 CONECT C8 3 N9 N7 C10 CONECT N7 3 C8 C2 H7 CONECT C2 3 C1 C3 N7 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C19 C12 H11 CONECT C19 4 C11 C20 H191 H192 CONECT C20 3 C19 O22 O21 CONECT O22 1 C20 CONECT O21 2 C20 H21 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL9 C14 CONECT CL9 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 O21 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 END HET AZ7 37 HETNAM AZ7 (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL HETNAM 2 AZ7 -2-YL)BUTANOIC ACID FORMUL AZ7 C17 H13 Cl3 N2 O2 RESIDUE AZA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 N8 CONECT N8 2 N7 N9 CONECT N9 3 C4 N8 HN9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN9 1 N9 END HET AZA 14 HETNAM AZA 8-AZAXANTHINE FORMUL AZA C4 H3 N5 O2 RESIDUE AZB 34 CONECT C1 4 C17 H1 H1A H1B CONECT N1 2 N2 C13 CONECT O1 2 C6 HO1 CONECT N2 2 N1 C9 CONECT C3 4 C17 H3 H3A H3B CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C4 C8 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N1 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C1 C3 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET AZB 34 HETNAM AZB 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol FORMUL AZB C15 H16 N2 O1 RESIDUE AZC 34 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 O8 CONECT C9 4 C8 H91 H92 H93 CONECT O8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AZC 34 HETNAM AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA FORMUL AZC C9 H16 N2 O7 RESIDUE AZD 42 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET AZD 42 HETNAM AZD 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE FORMUL AZD C10 H15 N5 O10 P2 RESIDUE AZE 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET AZE 50 HETNAM AZE ALL-TRANS AXEROPHTHENE FORMUL AZE C20 H30 RESIDUE AZF 22 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N H2C1 H2C2 CONECT N 3 C2 N2 H CONECT C5 4 C4 C6 N2 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N2 3 N C5 H2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H2 1 N2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET AZF 22 HETNAM AZF AZAFAGOMINE FORMUL AZF C5 H12 N2 O3 RESIDUE AZG 15 CONECT C4 3 N3 C5 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 N9 CONECT N9 2 C4 N8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO6 1 O6 CONECT HN7 1 N7 END HET AZG 15 HETSYN AZG 8-AZAGUANINE HETNAM AZG 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL FORMUL AZG C4 H4 N6 O1 RESIDUE AZH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB ND HG1C HG2C CONECT ND 2 CG NE CONECT NE 2 ND NZ CONECT NZ 2 NE HZ CONECT C 3 CA O OX0 CONECT O 1 C CONECT OX0 2 C HX0 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HZ 1 NZ CONECT HX0 1 OX0 END HET AZH 19 HETNAM AZH AZIDOHOMOALANINE FORMUL AZH C4 H9 N4 O2 1+ RESIDUE AZI 3 CONECT N1 1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 END HET AZI 3 HETNAM AZI AZIDE ION FORMUL AZI N3 1- RESIDUE AZK 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 2 CE NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O END HET AZK 25 HETSYN AZK EPSILON-AZIDO-LYSINE HETNAM AZK (S)-2-AMINO-6-AZIDOHEXANOIC ACID FORMUL AZK C6 H14 N4 O1 RESIDUE AZL 63 CONECT C23 3 O23 O24 N9 CONECT O23 1 C23 CONECT O24 2 C23 C24 CONECT C24 4 O24 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT N9 3 C23 C15 HN9 CONECT C15 4 N9 C14 C16 H15 CONECT C14 3 C15 O14 N8 CONECT O14 1 C14 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C22 3 C17 C21 H22 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N8 3 C14 C9 C12 CONECT C9 4 N8 C8 C10 H9 CONECT C8 3 C9 O8 N7 CONECT O8 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 C8 N6 HN7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET AZL 63 HETNAM AZL 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE FORMUL AZL C21 H33 N5 O4 RESIDUE AZM 19 CONECT C1 3 N3 S1 S2 CONECT C2 3 N2 N4 S2 CONECT C3 3 C4 N4 O3 CONECT C4 4 C3 H41 H42 H43 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 C2 N3 CONECT N3 2 C1 N2 CONECT N4 3 C2 C3 HN4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 C3 CONECT S1 4 C1 N1 O1 O2 CONECT S2 2 C1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 END HET AZM 19 HETNAM AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL AZM C4 H6 N4 O3 S2 RESIDUE AZN 30 CONECT C2 3 C4 C5 C1 CONECT C3 3 C1 C6 C7 CONECT C4 3 C2 C8 C9 CONECT C5 3 C2 C10 O1 CONECT C8 3 C4 C6 O2 CONECT C9 3 C4 C13 H9 CONECT C10 3 C5 C13 O3 CONECT C11 3 C14 C6 H11 CONECT C12 3 C14 C7 H12 CONECT C14 3 C11 C12 H14 CONECT C13 3 C9 C10 S1 CONECT C1 3 C2 C3 O CONECT C6 3 C3 C8 C11 CONECT C7 3 C3 C12 H7 CONECT O6 2 S1 H6 CONECT O4 1 S1 CONECT O3 2 C10 H3 CONECT O1 2 C5 H1 CONECT O5 1 S1 CONECT O 1 C1 CONECT O2 1 C8 CONECT S1 4 C13 O6 O4 O5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H3 1 O3 CONECT H1 1 O1 END HET AZN 30 HETNAM AZN ALIZARIN RED FORMUL AZN C14 H8 O7 S1 RESIDUE AZO 47 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O1 CONECT O1 2 C7 C8 CONECT C8 3 O1 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 O2 CONECT N3 2 C10 C11 CONECT C11 3 N3 N2 H11 CONECT N2 2 C8 C11 CONECT O2 2 C10 C12 CONECT C12 3 O2 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 O3 O4 CONECT O3 1 C19 CONECT O4 2 C19 C20 CONECT C20 4 O4 H201 H202 H203 CONECT C21 3 C18 O5 H21 CONECT O5 2 C21 C22 CONECT C22 4 O5 H221 H222 H223 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AZO 47 HETSYN AZO AZOXYSTROBIN HETNAM AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY HETNAM 2 AZO }PHENYL)-3-METHOXYACRYLATE FORMUL AZO C22 H17 N3 O5 RESIDUE AZP 89 CONECT N 3 CAI CA HN CONECT CAI 3 N OAH OAL CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAE HAG1 HAG2 CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAE CAA HAF CONECT OAL 1 CAI CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C CAT HAS CONECT CAT 4 NAS CAV CAU HAT CONECT CAV 4 CAT CAW HAV1 HAV2 CONECT CAW 3 CAV CBF CBJ CONECT CBF 3 CAW CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CAW CBI HBJ CONECT CAU 3 CAT OAY NAX CONECT OAY 1 CAU CONECT NAX 3 CAU NAZ HAX CONECT NAZ 3 NAX CBA CBK CONECT CBA 4 NAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 3 CBB NBE OBD CONECT NBE 3 CBC HBE1 HBE2 CONECT OBD 1 CBC CONECT CBK 3 NAZ OBL CBM CONECT OBL 1 CBK CONECT CBM 4 CBK CBO HBM1 HBM2 CONECT CBO 4 CBM OBN CBP HBO CONECT OBN 2 CBO HBN CONECT CBP 3 CBO OBQ OBR CONECT OBQ 1 CBP CONECT OBR 2 CBP CBS CONECT CBS 4 OBR CBT HBS1 HBS2 CONECT CBT 4 CBS HBT1 HBT2 HBT3 CONECT HN 1 N CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HAS 1 NAS CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HAX 1 NAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBO 1 CBO CONECT HBN 1 OBN CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBT3 1 CBT END HET AZP 89 HETNAM AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14- HETNAM 2 AZP HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7 HETNAM 3 AZP ,10,11-TETRAAZAPENTADECAN-15-OATE FORMUL AZP C32 H43 N5 O9 RESIDUE AZQ 40 CONECT C1 3 C2 N3 O1 CONECT C2 4 C1 C3 C11 H2 CONECT C3 3 C2 N1 O2 CONECT N1 3 C3 C4 N3 CONECT C4 3 N1 N2 N4 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N3 CONECT N3 3 C1 N1 C10 CONECT O1 1 C1 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT O2 1 C3 CONECT N4 3 C4 C14 C15 CONECT C14 4 N4 H141 H142 H143 CONECT C15 4 N4 H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AZQ 40 HETNAM AZQ AZAPROPAZONE FORMUL AZQ C16 H18 N4 O2 RESIDUE AZR 47 CONECT C7 4 C18 H7 H7A H7B CONECT S8 2 C25 C26 CONECT O9 1 C20 CONECT O10 1 C21 CONECT O11 2 N14 C23 CONECT N12 3 S17 C18 HN12 CONECT N13 3 C19 C21 HN13 CONECT N14 2 O11 C22 CONECT N15 2 C24 C26 CONECT N16 3 C26 HN16 HN1A CONECT S17 4 N12 O32 O33 O34 CONECT C18 4 C7 N12 C19 H18 CONECT C19 4 N13 C18 C20 H19 CONECT C20 3 O9 C19 H20 CONECT C21 3 O10 N13 C22 CONECT C22 3 N14 C21 C24 CONECT C23 4 O11 C27 C28 C29 CONECT C24 3 N15 C22 C25 CONECT C25 3 S8 C24 H25 CONECT C26 3 S8 N15 N16 CONECT C27 4 C23 H27 H27A H27B CONECT C28 4 C23 H28 H28A H28B CONECT C29 3 C23 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 HO31 CONECT O32 1 S17 CONECT O33 2 S17 HO33 CONECT O34 1 S17 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN12 1 N12 CONECT HN13 1 N13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO31 1 O31 CONECT HO33 1 O33 END HET AZR 47 HETSYN AZR AZTREONAM, open form HETNAM AZR 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S HETNAM 2 AZR )-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino HETNAM 3 AZR }oxy)-2-methylpropanoic acid FORMUL AZR C13 H19 N5 O8 S2 RESIDUE AZS 19 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB CH CONECT CH 3 OG CI OH CONECT CI 3 CH NJ HI CONECT NJ 2 CI NK CONECT NK 1 NJ CONECT OH 1 CH CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HI 1 CI END HET AZS 19 HETSYN AZS ASASERINE HETNAM AZS O-DIAZOACETYL-L-SERINE FORMUL AZS C5 H7 N3 O4 RESIDUE AZT 47 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET AZT 47 HETNAM AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE FORMUL AZT C10 H16 N5 O13 P3 RESIDUE AZV 69 CONECT C 3 O CA OXT CONECT N 3 CA CAZ HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 4 NAB CAR SBC HAA CONECT NAB 3 CAA CAC CBA CONECT CAC 3 NAB OAD CAE CONECT OAD 1 CAC CONECT CAE 4 CAC CAF HAE HAEA CONECT CAF 4 CAE NAG CAH HAF CONECT NAG 3 CAF HNAG HNAA CONECT CAH 4 CAF CAI HAH HAHA CONECT CAI 3 CAH CAJ CAP CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ FAL CAM CONECT FAL 1 CAK CONECT CAM 3 CAK FAN CAO CONECT FAN 1 CAM CONECT CAO 3 CAM CAP HAO CONECT CAP 3 CAI CAO FAQ CONECT FAQ 1 CAP CONECT CAR 3 CAA OAS NAT CONECT OAS 1 CAR CONECT NAT 3 CAR CAU HNAT CONECT CAU 4 NAT CAW HAU HAUA CONECT CAV 3 CAW CBD HAV CONECT CAW 3 CAU CAV CAX CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 N CAY CBD CONECT CBA 4 NAB CBB HBA HBAA CONECT CBB 4 CBA SBC HBB HBBA CONECT SBC 2 CAA CBB CONECT CBD 3 CAV CAZ HBD CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HNAT 1 NAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HOXT 1 OXT END HET AZV 69 HETNAM AZV N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl) HETNAM 2 AZV butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}ph HETNAM 3 AZV enyl)-D-valine FORMUL AZV C26 H31 F3 N4 O4 S1 RESIDUE AZX 49 CONECT F29 1 C27 CONECT C27 4 F29 F30 F31 C24 CONECT F30 1 C27 CONECT F31 1 C27 CONECT C24 4 C27 O25 C26 C23 CONECT O25 2 C24 HO25 CONECT C26 4 C24 H261 H262 H263 CONECT C23 3 C24 O28 N22 CONECT O28 1 C23 CONECT N22 3 C23 C18 HN22 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 CL1 C20 CONECT CL1 1 C19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S12 CONECT S12 4 C15 O14 O15 C1 CONECT O14 1 S12 CONECT O15 1 S12 CONECT C1 3 S12 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C11 C10 CONECT C11 4 N9 H111 H112 H113 CONECT C10 4 N9 H101 H102 H103 CONECT HO25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN22 1 N22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AZX 49 HETNAM AZX 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHY HETNAM 2 AZX LPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE FORMUL AZX C19 H18 Cl1 F3 N2 O5 S1 RESIDUE AZY 26 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CD2 CZ N1 CONECT N1 2 CE2 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH END HET AZY 26 HETNAM AZY 3-AZIDO-L-TYROSINE FORMUL AZY C9 H10 N4 O3 RESIDUE AZZ 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A H5AA H5AB CONECT C6 3 N1 C5 H6 CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H6 1 C6 END HET AZZ 32 HETSYN AZZ Azidothymidine; Zidovudine HETNAM AZZ 3'-azido-3'-deoxythymidine FORMUL AZZ C10 H13 N5 O4 RESIDUE B00 33 CONECT O 1 C1 CONECT C1 3 O N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H4 H5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 4 C3 C14 C7 H7 CONECT C14 4 C6 C7 H8 H9 CONECT C7 4 C6 C14 C8 H10 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H13 CONECT C10 3 C11 C9 H14 CONECT C9 3 C8 C10 H15 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C7 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C9 END HET B00 33 HETNAM B00 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimid HETNAM 2 B00 in-4(3H)-one FORMUL B00 C14 H15 N3 O1 RESIDUE B01 50 CONECT N21 3 C8 HN21 HN2A CONECT C8 4 N21 C9 C7 H8 CONECT C9 3 C8 O25 N22 CONECT O25 1 C9 CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N22 3 C9 C10 C16 CONECT C10 4 N22 C11 C14 H10 CONECT C11 3 C10 O26 N23 CONECT O26 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N22 C15 H16 H16A CONECT C12 4 C13 N23 H12 H12A CONECT C13 3 C12 C20 N24 CONECT C17 3 C18 N24 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL27 CONECT C20 3 C13 C19 H20 CONECT N23 3 C11 C12 HN23 CONECT N24 2 C13 C17 CONECT CL27 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 END HET B01 50 HETNAM B01 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-proli HETNAM 2 B01 namide FORMUL B01 C20 H23 Cl1 N4 O2 RESIDUE B02 46 CONECT O 1 C1 CONECT C1 3 O N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H4 H5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 4 C3 C21 C7 H7 CONECT C21 4 C6 C7 H8 H9 CONECT C7 4 C6 C21 C8 H10 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 C14 CONECT C10 3 C11 C9 H13 CONECT C9 3 C8 C10 H14 CONECT C14 3 C11 C19 C15 CONECT C19 3 C14 C18 H15 CONECT C18 3 C19 C17 H16 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C20 C15 CONECT C20 4 C16 H18 H19 H20 CONECT C15 3 C14 C16 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C7 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C10 CONECT H14 1 C9 CONECT H15 1 C19 CONECT H16 1 C18 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C15 END HET B02 46 HETNAM B02 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)c HETNAM 2 B02 yclopropyl]pyrimidin-4(3H)-one FORMUL B02 C21 H21 N3 O1 RESIDUE B03 50 CONECT N10 3 C8 HN10 HN1A CONECT C8 4 N10 C9 C7 H8 CONECT C9 3 C8 O12 N11 CONECT O12 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N11 3 C9 C13 C14 CONECT C13 4 N11 C17 C15 H13 CONECT C17 3 C13 O28 N18 CONECT O28 1 C17 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C14 H16 H16A CONECT C14 4 N11 C16 H14 H14A CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 C22 N21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N21 H25 CONECT N21 2 C20 C25 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET B03 50 HETNAM B03 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide FORMUL B03 C20 H24 N4 O2 RESIDUE B04 54 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 N26 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 3 C18 C25 C27 CONECT C27 4 N26 H27 H27A H27B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET B04 54 HETNAM B04 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-pr HETNAM 2 B04 olinamide FORMUL B04 C21 H27 N4 O2 1+ RESIDUE B07 31 CONECT B 3 C3 OT1 OT2 CONECT C3 4 B N4 H31C H32C CONECT N4 3 C3 C5 H4 CONECT O6 1 C5 CONECT C5 3 N4 O6 C7 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 O15 C13 CONECT O15 2 C14 C15 CONECT C15 4 O15 H151 H152 H153 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT OT1 2 B HT1 CONECT OT2 2 B HT2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HT1 1 OT1 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HT2 1 OT2 END HET B07 31 HETNAM B07 2,6 DIMETHOXYBENZAMIDOBORONIC ACID FORMUL B07 C10 H14 B1 N1 O5 RESIDUE B08 49 CONECT CAN 3 CAI CAW HAN CONECT CAI 3 CAN CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAO HAJ CONECT CAO 3 CAJ CAW HAO CONECT CAW 3 CAN CAO CAY CONECT CAY 3 CAW CAT CAQ CONECT CAT 3 CAY CAZ HAT CONECT CAQ 3 CAY CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL CAZ HAR CONECT CAZ 3 CAT CAR CAX CONECT CAX 3 CAZ CAS CAP CONECT CAS 3 CAX CAV HAS CONECT CAP 3 CAX CAK HAP CONECT CAK 3 CAP CAM HAK CONECT CAM 3 CAK CAV HAM CONECT CAV 3 CAS CAM CAU CONECT CAU 4 CAV CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 1 PBB CONECT OAE 2 PBB HOAE CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 1 PBC CONECT OAG 2 PBC HOAG CONECT OAB 2 PBC HOAB CONECT OAC 2 CBA HOAC CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU xxCONECT HOAE 1 OAE xxCONECT HOAA 1 OAA xxCONECT HOAG 1 OAG xxCONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B08 49 HETSYN B08 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY HETSYN 2 B08 L]BIS(PHOSPHONIC ACID) HETNAM B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ET HETNAM 2 B08 HYL)-PHOSPHONIC ACID FORMUL B08 C20 H20 O7 P2 RESIDUE B09 21 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 O3 HN1 CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 2 N1 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 H7 H7A H7B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET B09 21 HETNAM B09 N-methoxybenzenesulfonamide FORMUL B09 C7 H9 N1 O3 S1 RESIDUE B0D 23 CONECT F1 1 CX1 CONECT F2 1 CX5 CONECT CX1 4 F1 CX2 OX5 HX1 CONECT CX2 4 CX1 OX2 CX3 HX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 F2 CX4 OX5 CX6 CONECT OX5 2 CX1 CX5 CONECT CX6 4 CX5 OX6 HX6 HX6A CONECT OX6 2 CX6 HOX6 CONECT HX1 1 CX1 CONECT HX2 1 CX2 CONECT HOX2 1 OX2 CONECT HX3 1 CX3 CONECT HOX3 1 OX3 CONECT HX4 1 CX4 CONECT HOX4 1 OX4 CONECT HX6 1 CX6 CONECT HX6A 1 CX6 CONECT HOX6 1 OX6 END HET B0D 23 HETNAM B0D (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahyd HETNAM 2 B0D ro-2H-pyran-3,4,5-triol FORMUL B0D C6 H10 F2 O5 RESIDUE B0R 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N8 O28 CONECT N8 3 C7 N9 HN8 CONECT N9 2 C2 N8 CONECT N10 3 C5 C11 HN10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 F20 CONECT C15 3 C14 C16 N21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 F19 CONECT F19 1 C18 CONECT F20 1 C14 CONECT N21 3 C15 S22 HN21 CONECT S22 4 N21 C23 O26 O27 CONECT C23 4 S22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O26 1 S22 CONECT O27 1 S22 CONECT O28 2 C7 C29 CONECT C29 4 O28 H29 H29A H29B CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN8 1 N8 END HET B0R 46 HETNAM B0R 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-y HETNAM 2 B0R l)-3-[(propylsulfonyl)amino]benzamide FORMUL B0R C17 H17 F2 N5 O4 S1 RESIDUE B0S 45 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H21 CONECT C11 4 C10 C12 H22 H23 CONECT C12 4 C11 C13 H24 H25 CONECT C13 4 C12 B1 H26 H27 CONECT B1 3 C13 O2 O3 CONECT O2 2 B1 H28 CONECT O3 2 B1 H29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 O2 CONECT H29 1 O3 END HET B0S 45 HETNAM B0S tridecylboronic acid FORMUL B0S C13 H29 B1 O2 RESIDUE B0T 67 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C22 CONECT C10 3 C5 C8 C23 CONECT C11 3 C6 C12 O7 CONECT C12 3 C8 C11 O6 CONECT C13 3 C7 N1 O3 CONECT C14 3 C8 O1 O4 CONECT C15 3 C25 O2 O5 CONECT C16 4 C17 H7 H8 H9 CONECT C17 4 C16 C18 H10 H11 CONECT C18 4 C17 C19 N1 H12 CONECT C19 4 C18 H13 H14 H15 CONECT C20 4 C21 O6 H16 H17 CONECT C21 4 C20 C26 O7 H18 CONECT C22 4 C9 N2 H19 H20 CONECT C23 4 C10 N2 H21 H22 CONECT C24 4 N2 H23 H24 H25 CONECT C25 4 C15 C26 H26 H27 CONECT C26 4 C21 C25 H28 H29 CONECT N1 3 C13 C18 H30 CONECT N2 3 C22 C23 C24 CONECT O1 2 C14 H32 CONECT O2 1 C15 CONECT O3 1 C13 CONECT O4 1 C14 CONECT O5 2 C15 H33 CONECT O6 2 C12 C20 CONECT O7 2 C11 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 N1 CONECT H32 1 O1 CONECT H33 1 O5 END HET B0T 67 HETNAM B0T (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-m HETNAM 2 B0T ethyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihyd HETNAM 3 B0T ro-1,4-benzodioxine-5-carboxylic acid FORMUL B0T C26 H32 N2 O7 RESIDUE B10 83 CONECT N1 3 C2 C24 HN1 CONECT C2 3 N1 C10 C55 CONECT C10 3 C2 C12 H10 CONECT C12 3 C10 C19 C14 CONECT C55 3 C2 C18 O3 CONECT C18 3 C55 C19 N2 CONECT C19 3 C12 C18 H19 CONECT O3 2 C55 C13 CONECT C13 4 O3 H13 H13A H13B CONECT C14 4 C12 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C24 3 N1 O1 N4 CONECT O1 1 C24 CONECT N4 3 C24 C25 HN4 CONECT C25 3 N4 C4 C8 CONECT C4 3 C25 C5 C26 CONECT C5 3 C4 C6 C29 CONECT C6 3 C5 C30 C11 CONECT C26 3 C4 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C5 C28 H29 CONECT C30 3 C6 C8 H30 CONECT C8 3 C25 C30 H8 CONECT C11 3 C6 C1 C9 CONECT C1 3 C11 C33 H1 CONECT C33 3 C1 C7 H33 CONECT C7 3 C33 N3 C3 CONECT N3 2 C7 C9 CONECT C9 3 C11 N3 H9 CONECT N2 3 C18 S1 HN2 CONECT S1 4 N2 O6 O7 C23 CONECT O6 1 S1 CONECT O7 1 S1 CONECT C23 4 S1 H23 H23A H23B CONECT C3 4 C7 N5 H3 H3A CONECT N5 3 C3 C31 C20 CONECT C31 4 N5 C21 H31 H31A CONECT C20 4 N5 C32 H20 H20A CONECT C21 4 C31 O2 H21 H21A CONECT C32 4 C20 O2 H32 H32A CONECT O2 2 C21 C32 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H33 1 C33 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H32 1 C32 CONECT H32A 1 C32 END HET B10 83 HETNAM B10 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmeth HETNAM 2 B10 yl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl} HETNAM 3 B10 methanesulfonamide FORMUL B10 C33 H39 N5 O5 S1 RESIDUE B11 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 4 C5 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 S16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT S16 4 N13 N17 O18 O19 CONECT N17 3 S16 C20 H17 CONECT O18 1 S16 CONECT O19 1 S16 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C22 C27 CONECT C27 3 O26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F1 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT F1 1 C30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET B11 59 HETSYN B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)P HETSYN 2 B11 IPERIDINE-1-SULFONAMIDE HETNAM B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO HETNAM 2 B11 ]PIPERIDINE-1-SULFONAMIDE FORMUL B11 C24 H26 F1 N3 O4 S1 RESIDUE B12 180 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H91 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P xxCONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H91 1 C19 END HET B12 180 HETNAM B12 COBALAMIN FORMUL B12 C62 H89 Co1 N13 O14 P1 2+ RESIDUE B13 178 CONECT O5 1 P CONECT P 4 O5 O4 O2 O3 CONECT O4 2 P HO4 CONECT O2 2 P C3R CONECT C3R 4 O2 C4R C2R H3R CONECT C4R 4 C3R C5R O6R H4R CONECT C5R 4 C4R O8R H5R H1 CONECT O8R 2 C5R HO8R CONECT O6R 2 C4R C1R CONECT C1R 4 O6R N1B C2R H1R CONECT N1B 3 C1R C2B C8B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 N3B C4B C8B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B O5B C6B CONECT O5B 2 C5B HO5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 N1B C9B C7B CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R HO7R CONECT O3 2 P C2P CONECT C2P 4 O3 C3P C1P H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT C1P 4 C2P N59 H1P1 H1P2 CONECT N59 3 C1P C57 HN59 CONECT C57 3 N59 O58 C56 CONECT O58 1 C57 CONECT C56 4 C57 C55 H561 H562 CONECT C55 4 C56 C17 H551 H552 CONECT C17 4 C55 C54 C18 C16 CONECT C54 4 C17 H541 H542 H543 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 H621 H622 CONECT O63 1 C61 CONECT C19 4 C18 C1 N24 H19 CONECT C1 4 C19 C2 C20 N21 CONECT C2 4 C1 C3 C26 C25 CONECT C3 4 C2 C4 C30 H3 CONECT C4 4 C3 C5 N21 H4 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 H331 H332 CONECT O34 1 C32 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 N29 O28 CONECT N29 3 C27 H291 H292 CONECT O28 1 C27 CONECT C25 4 C2 H251 H252 H253 CONECT C20 4 C1 H201 H202 H203 CONECT N21 3 C1 C4 CO CONECT N24 3 C19 CO C16 CONECT CO 4 N21 N24 N23 N22 CONECT C16 4 C17 N24 C15 H16 CONECT C15 3 C16 C53 C14 CONECT C53 4 C15 H531 H532 H533 CONECT C14 3 C15 N23 C13 CONECT N23 3 CO C14 C11 CONECT C13 4 C14 C48 C12 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 N52 O51 CONECT N52 3 C50 H521 H522 CONECT O51 1 C50 CONECT C12 4 C13 C46 C47 C11 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C11 4 N23 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N22 C8 CONECT N22 3 CO C9 C6 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 N45 O44 CONECT N45 3 C43 H451 H452 CONECT O44 1 C43 CONECT C7 4 C8 C6 C36 C37 CONECT C6 3 C5 N22 C7 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 xxCONECT HO4 1 O4 CONECT H3R 1 C3R CONECT H5R 1 C5R CONECT HO8R 1 O8R CONECT H1R 1 C1R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HO5B 1 O5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H2R 1 C2R CONECT HO7R 1 O7R CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN59 1 N59 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H16 1 C16 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H4R 1 C4R CONECT H1 1 C5R END HET B13 178 HETNAM B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE FORMUL B13 C60 H88 Co1 N13 O15 P1 RESIDUE B14 44 CONECT C1 3 C2 C8A F10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A F9 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A N6 N18 CONECT N6 2 C5 C7 CONECT C7 4 N6 N8 C11 C15 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C1 C4A N8 CONECT F9 1 C4 CONECT F10 1 C1 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C7 C14 H151 H152 CONECT C16 3 N13 O17 C19 CONECT O17 1 C16 CONECT N18 3 C5 H181 H182 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 END HET B14 44 HETSYN B14 AR-C102222 HETNAM B14 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPER HETNAM 2 B14 IDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE FORMUL B14 C19 H16 F2 N6 O1 RESIDUE B15 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT C16 3 C14 C15 H16 CONECT C10 3 C13 N9 O10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C15 H12 CONECT C13 3 C10 C11 C14 CONECT C14 3 C16 C13 H14 CONECT C15 3 C16 C12 C17 CONECT C17 4 C15 N18 H171 H172 CONECT C19 4 C20 N18 H191 H192 CONECT C20 3 C19 O3 O5 CONECT C21 4 C22 N18 H211 H212 CONECT C22 3 C21 O4 O6 CONECT N1 3 S HN11 HN12 CONECT N9 3 C8 C10 HN9 CONECT N18 3 C17 C19 C21 CONECT O1 1 S CONECT O2 1 S CONECT O10 1 C10 CONECT O3 2 C20 CU CONECT O4 2 C22 CU CONECT O5 1 C20 CONECT O6 1 C22 CONECT S 4 C4 N1 O1 O2 CONECT CU 2 O3 O4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN9 1 N9 END HET B15 53 HETNAM B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CAR HETNAM 2 B15 BONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER FORMUL B15 C20 H21 Cu1 N3 O7 S1 RESIDUE B16 34 CONECT P 4 O6 O1P O2P O3P CONECT P' 4 O1 O1X O2X O3X CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 P' C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O1X 2 P' HO1X CONECT O2X 1 P' CONECT O3X 2 P' HO3X CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P xxCONECT HO1X 1 O1X xxCONECT HO3X 1 O3X END HET B16 34 HETNAM B16 1,6-di-O-phosphono-beta-D-glucopyranose FORMUL B16 C6 H14 O12 P2 RESIDUE B17 54 CONECT S 4 N O1 O2 C4 CONECT N 3 S HN1 HN2 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C8 H152 H153 CONECT C8 4 C15 N1 H81 H82 CONECT N1 3 C8 C11 C16 CONECT C11 4 N1 C14 H111 H112 CONECT C14 3 C11 O3 O4 CONECT O3 2 C14 CU1 CONECT O4 1 C14 CONECT C16 4 N1 C17 H161 H162 CONECT C17 3 C16 O5 O6 CONECT O5 2 C17 CU1 CONECT O6 1 C17 CONECT CU1 2 O3 O5 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 END HET B17 54 HETNAM B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL HETNAM 2 B17 ]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO HETNAM 3 B17 ~13~}COPPER FORMUL B17 C17 H23 Cu1 N3 O9 S1 RESIDUE B18 55 CONECT C01 3 C02 C06 C15 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C03 C08 C10 CONECT C08 3 C07 N09 C13 CONECT N09 3 C04 C08 HN09 CONECT C10 4 C07 C11 C31 H10 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 HN12 CONECT C13 3 C08 N12 O14 CONECT O14 1 C13 CONECT C15 3 C01 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 N22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 H20 CONECT C21 3 C20 N22 C23 CONECT N22 2 C18 C21 CONECT C23 3 C21 N24 O25 CONECT N24 3 C23 C26 HN24 CONECT O25 1 C23 CONECT C26 4 N24 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT C31 4 C10 H311 H312 H313 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT HN24 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET B18 55 HETNAM B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3 HETNAM 2 B18 -THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BET HETNAM 3 B18 A-CARBOLINE-6-CARBOXAMIDE FORMUL B18 C21 H24 N6 O3 S1 RESIDUE B19 44 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C12 O3 O4 CONECT C12 4 C10 H121 H122 H123 CONECT O3 2 C10 C2 CONECT O4 2 C10 C3 CONECT C3 4 O4 C4 C2 H3 CONECT C4 4 C3 O5 C5 H4 CONECT O5 2 C4 C7 CONECT C7 4 O5 C8 C9 O6 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT O6 2 C7 C5 CONECT C5 4 C4 O6 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 C2 CONECT C2 4 O3 C3 O2 C1 CONECT C1 4 C2 N2 H11 H12 CONECT N2 3 C1 S1 HN2 CONECT S1 4 N2 O7 O8 N1 CONECT O7 1 S1 CONECT O8 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET B19 44 HETNAM B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH HETNAM 2 B19 -BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFA HETNAM 3 B19 MIDE FORMUL B19 C12 H22 N2 O7 S1 RESIDUE B1E 59 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 N12 CONECT C6 3 C1 C5 H3 CONECT C7 3 C1 N8 O11 CONECT N8 3 C7 C9 C33 CONECT C9 3 N8 N10 H4 CONECT N10 2 C2 C9 CONECT O11 1 C7 CONECT N12 3 C5 C13 H5 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 N20 CONECT C18 3 C13 C17 H8 CONECT C19 4 C14 H9 H10 H11 CONECT N20 3 C17 C21 H12 CONECT C21 3 N20 C22 O23 CONECT C22 3 C21 C24 C28 CONECT O23 1 C21 CONECT C24 3 C22 C25 H13 CONECT C25 3 C24 C26 C29 CONECT C26 3 C25 C27 H14 CONECT C27 3 C26 C28 H15 CONECT C28 3 C22 C27 H16 CONECT C29 4 C25 C30 C31 C32 CONECT C30 2 C29 N34 CONECT C31 4 C29 H17 H18 H19 CONECT C32 4 C29 H20 H21 H22 CONECT C33 4 N8 H23 H24 H25 CONECT N34 1 C30 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 END HET B1E 59 HETNAM B1E 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3 HETNAM 2 B1E ,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide FORMUL B1E C27 H25 N5 O2 RESIDUE B1F 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B1F 24 HETNAM B1F PHENYLALANINE BORONIC ACID FORMUL B1F C8 H12 B1 N1 O2 RESIDUE B1L 49 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 H141 H142 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O19 2 C19 H19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 O19 END HET B1L 49 HETSYN B1L BALANOL ANALOG 1 HETNAM B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOAT HETNAM 2 B1L E FORMUL B1L C20 H22 N2 O5 RESIDUE B1M 177 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C6B O5M CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C8B C6B H7B CONECT O5M 2 C5B C5O CONECT C5O 4 O5M HO51 HO52 HO53 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P xxCONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT HO51 1 C5O CONECT HO52 1 C5O CONECT HO53 1 C5O END HET B1M 177 HETSYN B1M FACTOR IIIM HETNAM B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE FORMUL B1M C61 H86 Co1 N13 O15 P1 3+ RESIDUE B1P 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET B1P 24 HETSYN B1P ABASIC DEOXYRIBOSE HETNAM B1P 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE FORMUL B1P C5 H11 O7 P1 RESIDUE B1Q 55 CONECT N1 3 C2 C5 C13 CONECT C2 4 N1 C7 C9 H2 CONECT N3 3 C4 C7 C17 CONECT C4 4 N3 C6 C8 H4 CONECT C5 3 N1 C16 O19 CONECT C6 3 C4 C10 C11 CONECT C7 4 C2 N3 H7 H7A CONECT C8 4 C4 C9 H8 H8A CONECT C9 4 C2 C8 N21 H9 CONECT C10 3 C6 C14 C20 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 C15 O22 CONECT C13 4 N1 C18 H13 H13A CONECT C14 3 C10 C15 H14 CONECT C15 3 C12 C14 O23 CONECT C16 4 C5 C18 H16 H16A CONECT C17 4 N3 C20 H17 H17A CONECT C18 4 C13 C16 C25 H18 CONECT O19 1 C5 CONECT C20 4 C10 C17 H20 H20A CONECT N21 3 C9 HN21 HN2A CONECT O22 2 C12 C27 CONECT O23 2 C15 C26 CONECT F24 1 C25 CONECT C25 4 C18 F24 H25 H25A CONECT C26 4 O23 H26 H26A H26B CONECT C27 4 O22 H27 H27A H27B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET B1Q 55 HETNAM B1Q (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,1 HETNAM 2 B1Q 1b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluor HETNAM 3 B1Q omethyl)pyrrolidin-2-one FORMUL B1Q C20 H28 F1 N3 O3 RESIDUE B1R 42 CONECT N1 3 C3 C5 H1 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 H3 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H7 CONECT C7 4 C2 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 C9 C11 H14 H15 CONECT C11 3 C10 O12 C17 CONECT O12 1 C11 CONECT C14 3 RU1 C15 C18 CONECT C15 3 RU1 C14 C16 CONECT C16 3 RU1 C15 C17 CONECT C17 4 RU1 C11 C16 C18 CONECT C18 3 RU1 C14 C17 CONECT C19 3 RU1 C20 C23 CONECT C20 3 RU1 C19 C21 CONECT C21 3 RU1 C20 C22 CONECT C22 4 RU1 C21 C23 H16 CONECT C23 3 RU1 C19 C22 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C22 END HET B1R 42 HETSYN B1R biotinylruthenocene HETNAM B1R [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[ HETNAM 2 B1R (3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4- HETNAM 3 B1R yl]pentanoyl}cyclopentadienyl]ruthenium FORMUL B1R C20 H16 N2 O2 Ru1 S1 RESIDUE B1T 25 CONECT OAA 2 CAP HOAA CONECT CAP 3 OAA CAN CAR CONECT CAN 3 CAP CLAE CAG CONECT CLAE 1 CAN CONECT CAG 3 CAN CAL HAG CONECT CAL 3 CAG CLAC CAI CONECT CLAC 1 CAL CONECT CAI 3 CAL CAR HAI CONECT CAR 3 CAP CAI SAK CONECT SAK 2 CAR CAS CONECT CAS 3 SAK CAJ CAQ CONECT CAJ 3 CAS CAM HAJ CONECT CAM 3 CAJ CLAD CAH CONECT CLAD 1 CAM CONECT CAH 3 CAM CAO HAH CONECT CAO 3 CAH CLAF CAQ CONECT CLAF 1 CAO CONECT CAQ 3 CAS CAO OAB CONECT OAB 2 CAQ HOAB CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HOAB 1 OAB END HET B1T 25 HETNAM B1T 2,2'-sulfanediylbis(4,6-dichlorophenol) FORMUL B1T C12 H6 Cl4 O2 S1 RESIDUE B1V 35 CONECT F27 1 C24 CONECT C24 4 F27 F25 F26 C9 CONECT F25 1 C24 CONECT F26 1 C24 CONECT C9 3 C24 N11 C7 CONECT N11 2 C9 C1 CONECT C7 3 C9 C5 H7 CONECT C5 3 C7 O13 N3 CONECT O13 2 C5 H13 CONECT N3 2 C5 C1 CONECT C1 3 N11 N3 S14 CONECT S14 2 C1 C15 CONECT C15 4 S14 C16 H151 H152 CONECT C16 3 C15 O23 N17 CONECT O23 1 C16 CONECT N17 3 C16 C18 C22 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 END HET B1V 35 HETSYN B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHY HETSYN 2 B1V L)PYRIMIDIN-4(1H)-ONE HETNAM B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROM HETNAM 2 B1V ETHYL)PYRIMIDIN-4-OL FORMUL B1V C12 H14 F3 N3 O2 S1 RESIDUE B1Z 210 CONECT P 4 O2P O3P O4P O5P CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C35 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT N0A 3 C6A HN0A HN0B CONECT C0B 4 C5B H0B H0BA H0BB CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 4 C12 C14 C48 H13 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 C16 C53 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H101 CONECT C1A 4 C2A O6A N9A H1A CONECT N1A 2 C2C C6A CONECT C1B 4 C6B H1B H1BA H1BB CONECT N1B 3 C1R C2B C8B CONECT C1P 4 C2P N59 H1P H1PA CONECT C1R 4 N1B C2R O6R H1R CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT C2A 4 C1A C3A O7A H2A CONECT C2B 3 N1B N3B H2B CONECT C2C 3 N1A N3A H2C CONECT C2P 4 C1P C3P O3P H2P CONECT O2P 2 P C3R CONECT C2R 4 C1R C3R O7R H2R CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 HN34 HN3A CONECT C35 4 C5 H35 H35A H35B CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT C3A 4 C2A C4A O8A H3A CONECT N3A 2 C2C C4D CONECT N3B 3 CO C2B C9B CONECT C3P 4 C2P H3P H3PA H3PB CONECT O3P 2 P C2P CONECT C3R 4 O2P C2R C4R H3R CONECT N40 3 C38 HN40 HN4A CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 HN45 HN4B CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C4A 4 C3A C5A O6A H4A CONECT C4B 3 C5B C9B H4B CONECT C4D 3 N3A C5E N9A CONECT O4P 2 P H102 CONECT C4R 4 C3R C5R O6R H4R CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 HN52 HN5A CONECT C53 4 C15 H53 H53A H53B CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C1P C57 HN59 CONECT C5A 4 CO C4A H5AA H5AB CONECT C5B 3 C0B C4B C6B CONECT C5E 3 C4D C6A N7A CONECT O5P 1 P CONECT C5R 4 C4R O8R H5R H5RA CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 N63 CONECT O62 1 C61 CONECT N63 3 C61 HN63 HN6A CONECT C6A 3 N0A N1A C5E CONECT O6A 2 C1A C4A CONECT C6B 3 C1B C5B C7B CONECT O6R 2 C1R C4R CONECT N7A 2 C5E C8A CONECT O7A 2 C2A HO7A CONECT C7B 3 C6B C8B H7B CONECT O7R 2 C2R HO7R CONECT C8A 3 N7A N9A H8A CONECT O8A 2 C3A HO8A CONECT C8B 3 N1B C7B C9B CONECT O8R 2 C5R HO8R CONECT N9A 3 C1A C4D C8A CONECT C9B 3 N3B C4B C8B CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN0A 1 N0A CONECT HN0B 1 N0A CONECT H0B 1 C0B CONECT H0BA 1 C0B CONECT H0BB 1 C0B CONECT H10 1 C10 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1R 1 C1R CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2C 1 C2C CONECT H2P 1 C2P CONECT H2R 1 C2R CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H3A 1 C3A CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H3PB 1 C3P CONECT H3R 1 C3R CONECT HN40 1 N40 CONECT HN4A 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT HN4B 1 N45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H4R 1 C4R CONECT HN52 1 N52 CONECT HN5A 1 N52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H5R 1 C5R CONECT H5RA 1 C5R CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN63 1 N63 CONECT HN6A 1 N63 CONECT HO7A 1 O7A CONECT H7B 1 C7B CONECT HO7R 1 O7R CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HO8R 1 O8R xxCONECT H102 1 O4P CONECT H101 1 C19 END HET B1Z 210 HETSYN B1Z Cobamamide HETNAM B1Z Adenosylcobalamin FORMUL B1Z C72 H101 Co1 N18 O17 P1 RESIDUE B2 27 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A F15 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A N6 N14 CONECT N6 2 C5 C7 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C1 C4A N8 CONECT C9 3 C7 C10 S13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 H12 CONECT S13 2 C9 C12 CONECT N14 3 C5 H141 H142 CONECT F15 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 END HET B2 27 HETNAM B2 (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMI HETNAM 2 B2 NE FORMUL B2 C12 H10 F1 N3 S1 RESIDUE B20 12 CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 B2 H3 CONECT B2 3 C3 N1 H61 CONECT N1 3 C6 B2 HN1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H61 1 B2 END HET B20 12 HETSYN B20 1,2-DIHYDRO-1,2-AZABORINE HETNAM B20 1,2-dihydro-1,2-azaborinine FORMUL B20 C4 H6 B1 N1 RESIDUE B21 26 CONECT CAL 4 OAP HAL1 HAL2 HAL3 CONECT OAP 2 CAL CAH CONECT CAH 3 OAP CAK CAF CONECT CAK 3 CAH CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAG HAJ CONECT CAG 3 CAJ CAF HAG CONECT CAF 3 CAH CAG CAB CONECT CAB 3 CAF OAM CAD CONECT OAM 2 CAB CAA CONECT CAD 3 CAB CAC HAD CONECT CAC 3 CAD CAA HAC CONECT CAA 3 OAM CAC CAE CONECT CAE 3 CAA OAO OAN CONECT OAO 1 CAE CONECT OAN 2 CAE HOAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HOAN 1 OAN END HET B21 26 HETNAM B21 5-(2-METHOXYPHENYL)-2-FUROIC ACID FORMUL B21 C12 H10 O4 RESIDUE B22 57 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN12 HN11 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H212 H211 CONECT C22 3 C21 OXA OXB CONECT OXA 1 C22 CONECT OXB 2 C22 CU CONECT C23 4 N20 C24 H231 H232 CONECT C24 3 C23 OXC OXD CONECT OXC 1 C24 CONECT OXD 2 C24 CU CONECT CU 2 OXB OXD CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 END HET B22 57 HETNAM B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO HETNAM 2 B22 )CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)- HETNAM 3 B22 KAPPAO]COPPER FORMUL B22 C21 H22 Cu1 N4 O8 S1 RESIDUE B23 24 CONECT OAN 2 CAE HOAN CONECT CAE 3 OAN OAO CAA CONECT OAO 1 CAE CONECT CAA 3 CAE OAM CAC CONECT OAM 2 CAA CAB CONECT CAC 3 CAA CAD HAC CONECT CAD 3 CAC CAB HAD CONECT CAB 3 OAM CAD CAF CONECT CAF 3 CAB CAG CAH CONECT CAG 3 CAF CAJ HAG CONECT CAJ 3 CAG CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAH HAK CONECT CAH 3 CAF CAK NAL CONECT NAL 3 CAH OAQ OAP CONECT OAQ 1 NAL CONECT OAP 1 NAL CONECT HOAN 1 OAN CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK END HET B23 24 HETNAM B23 5-(2-NITROPHENYL)-2-FUROIC ACID FORMUL B23 C11 H7 N1 O5 RESIDUE B24 18 CONECT C2' 4 C1' H2' H2'A H2'B CONECT C1' 4 C2' N1 H1' H1'A CONECT N1 3 C1' B2 C6 CONECT B2 3 N1 C3 H10 CONECT C3 3 B2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2'B 1 C2' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 B2 END HET B24 18 HETSYN B24 1-ETHYL-2-HYDRO-1,2-AZABORINE HETNAM B24 1-ethyl-1,2-dihydro-1,2-azaborinine FORMUL B24 C6 H10 B1 N1 RESIDUE B25 23 CONECT C1 3 C2 N4 C6 CONECT N1 3 O1 O2 C4 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C9 H1N2 H2N2 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT N3 2 C9 H1N3 CONECT C4 3 N1 C3 C5 CONECT N4 3 C1 C8 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N4 C7 C9 CONECT C9 3 N2 N3 C8 CONECT H2 1 C2 CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT H3 1 C3 CONECT H1N3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 END HET B25 23 HETSYN B25 5-nitro-1H-indole-2-amidine HETNAM B25 5-nitro-1H-indole-2-carboximidamide FORMUL B25 C9 H8 N4 O2 RESIDUE B26 109 CONECT C23 3 C24 O6 N1 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H26 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H27 CONECT C29 3 C24 C28 H28 CONECT C30 4 C26 H29 H30 H31 CONECT O6 1 C23 CONECT BR 1 C27 CONECT N1 3 C23 C9 H1 CONECT C9 4 N1 C10 C8 H14 CONECT C10 3 C9 O4 N2 CONECT O4 1 C10 CONECT C8 4 C9 C5 H12 H13 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H10 CONECT C4 3 C5 C3 H9 CONECT C7 3 C6 C2 H11 CONECT C3 3 C4 C2 H8 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 F1 F2 P1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 H44 CONECT O1 2 P1 H43 CONECT N2 3 C10 C11 H2 CONECT N3 3 C15 C16 H3 CONECT C11 4 N2 C12 C13 H15 CONECT C12 3 C11 O7 N4 CONECT C13 4 C11 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N3 C14 H20 H21 CONECT C16 3 N3 C17 O5 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H25 CONECT O7 1 C12 CONECT O5 1 C16 CONECT I 1 C21 CONECT N4 3 C12 C31 H4 CONECT N6 3 C33 C34 H7 CONECT C31 4 N4 C32 C33 H32 CONECT C32 3 C31 O8 N5 CONECT C33 4 N6 C31 H33 H34 CONECT C34 3 N6 C35 O9 CONECT C35 4 C34 C36 H35 H36 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O10 CONECT C39 3 C38 C40 O11 CONECT C40 3 C39 C41 H38 CONECT C41 3 C36 C40 H39 CONECT C42 4 O10 H40 H41 H42 CONECT O8 1 C32 CONECT O9 1 C34 CONECT O10 2 C38 C42 CONECT O11 2 C39 H45 CONECT N5 3 C32 H5 H6 CONECT H26 1 C25 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H1 1 N1 CONECT H14 1 C9 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H10 1 C6 CONECT H9 1 C4 CONECT H11 1 C7 CONECT H8 1 C3 xxCONECT H44 1 O3 xxCONECT H43 1 O1 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C22 CONECT H4 1 N4 CONECT H7 1 N6 CONECT H32 1 C31 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C37 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C42 CONECT H41 1 C42 CONECT H42 1 C42 CONECT H45 1 O11 CONECT H5 1 N5 CONECT H6 1 N5 END HET B26 109 HETNAM B26 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy HETNAM 2 B26 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[( HETNAM 3 B26 4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide FORMUL B26 C42 H45 Br1 F2 I1 N6 O11 P1 RESIDUE B27 18 CONECT N 3 CA HN HNA CONECT CA 4 N CB CX HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG2 HG2A HG2B CONECT OG1 2 CB HOG1 CONECT SG 2 CX HSG CONECT CX 4 CA SG HX HXA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HX 1 CX CONECT HXA 1 CX CONECT HNA 1 N CONECT HSG 1 SG END HET B27 18 HETSYN B27 (2R,3S)-3-amino-4-sulfanylbutan-2-ol HETNAM B27 (2R,3S) 3-amino-4-mercapto-2-butanol FORMUL B27 C4 H11 N1 O1 S1 RESIDUE B28 49 CONECT CAM 3 CAI CAW HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CAW HAN CONECT CAW 3 CAM CAN CAX CONECT CAX 3 CAW CAQ CAP CONECT CAQ 3 CAX CAS HAQ CONECT CAS 3 CAQ CAY HAS CONECT CAP 3 CAX CAR HAP CONECT CAR 3 CAP CAY HAR CONECT CAY 3 CAS CAR CAZ CONECT CAZ 3 CAY CAT CAO CONECT CAT 3 CAZ CAV HAT CONECT CAO 3 CAZ CAK HAO CONECT CAK 3 CAO CAL HAK CONECT CAL 3 CAK CAV HAL CONECT CAV 3 CAT CAL CAU CONECT CAU 4 CAV CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 2 PBB HOAD CONECT OAE 1 PBB CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 1 PBC CONECT OAG 2 PBC HOAG CONECT OAB 2 PBC HOAB CONECT OAC 2 CBA HOAC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAU1 1 CAU CONECT HAU2 1 CAU xxCONECT HOAD 1 OAD xxCONECT HOAA 1 OAA xxCONECT HOAG 1 OAG xxCONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B28 49 HETSYN B28 [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY HETSYN 2 B28 L]BIS(PHOSPHONIC ACID) HETNAM B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ET HETNAM 2 B28 HYL)-PHOSPHONIC ACID FORMUL B28 C20 H20 O7 P2 RESIDUE B29 48 CONECT CAY 3 CAP CAX CAZ CONECT CAP 3 CAY CAI HAP CONECT CAI 3 CAP CAH HAI CONECT CAH 3 CAI CAO HAH CONECT CAO 3 CAH CAX HAO CONECT CAX 3 CAY CAO OAT CONECT OAT 2 CAX CBA CONECT CBA 3 OAT CAZ CAW CONECT CAZ 3 CAY CBA CAQ CONECT CAQ 3 CAZ CAK HAQ CONECT CAK 3 CAQ CAN HAK CONECT CAN 3 CAK CAW HAN CONECT CAW 3 CBA CAN CAV CONECT CAV 3 CAW CAR CAM CONECT CAR 3 CAV CAU HAR CONECT CAM 3 CAV CAJ HAM CONECT CAJ 3 CAM CAL HAJ CONECT CAL 3 CAJ CAU HAL CONECT CAU 3 CAR CAL CAS CONECT CAS 4 CAU CBB HAS1 HAS2 CONECT CBB 4 CAS PBC PBD OAC CONECT PBC 4 CBB OAD OAE OAA CONECT OAD 1 PBC CONECT OAE 2 PBC HOAE CONECT OAA 2 PBC HOAA CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 1 PBD CONECT OAG 2 PBD HOAG CONECT OAB 2 PBD HOAB CONECT OAC 2 CBB HOAC CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAR 1 CAR CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS xxCONECT HOAE 1 OAE xxCONECT HOAA 1 OAA xxCONECT HOAG 1 OAG xxCONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B29 48 HETSYN B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1 HETSYN 2 B29 -DIYL]BIS(PHOSPHONIC ACID) HETNAM B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-E HETNAM 2 B29 THYL]-PHOSPHONIC ACID FORMUL B29 C20 H18 O8 P2 RESIDUE B2A 14 CONECT N 3 CA H HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA HB1 HB2 HB3 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2A 14 HETNAM B2A ALANINE BORONIC ACID FORMUL B2A C2 H8 B1 N1 O2 RESIDUE B2B 100 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C5 CONECT O2 1 C1 CONECT C3 3 C2 C4 C6 CONECT O3 2 C4 HO3 CONECT C4 3 C3 O3 O13 CONECT O4 2 C8 C9 CONECT C5 4 C2 H5 H5A H5B CONECT O5 2 C6 HO5 CONECT C6 4 C3 O5 C7 H6 CONECT O6 1 C8 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C11 HO7 CONECT C8 3 O4 O6 C7 CONECT O8 1 C13 CONECT C9 4 O4 C10 C21 H9 CONECT O9 2 C15 HO9 CONECT C10 4 C9 C11 C22 H10 CONECT C11 4 O7 C10 C12 H11 CONECT O11 2 C34 HO11 CONECT C12 4 C11 C13 H12 H12A CONECT O12 1 C34 CONECT C13 3 O8 C12 C14 CONECT O13 1 C4 CONECT C14 4 C13 C15 C23 H14 CONECT C15 4 O9 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C24 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C25 C26 H20 CONECT C21 4 C9 H21 H21A H21B CONECT C22 4 C10 H22 H22A H22B CONECT C23 4 C14 H23 H23A H23B CONECT C24 4 C18 H24 H24A H24B CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C20 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 4 C29 C33 H32 H51 CONECT C33 4 C32 H33 H33A H54 CONECT C34 3 O11 O12 C31 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H51 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H54 1 C33 END HET B2B 100 HETSYN B2B tautomycetin analogue TTNB1B HETNAM B2B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-ca HETNAM 2 B2B rboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5- HETNAM 3 B2B oxooctadeca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl] HETNAM 4 B2B -3-methylbut-2-enedioic acid FORMUL B2B C34 H54 O12 RESIDUE B2D 46 CONECT N1 3 C4 C11 N2 CONECT N3 2 C4 N4 CONECT C4 3 N1 N3 C3 CONECT C5 3 C6 C10 C1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 C17 C14 N5 CONECT C15 3 N6 C14 H15 CONECT C17 3 C13 N7 C16 CONECT C20 3 C19 N7 H20 CONECT C21 4 O1 H21 H21A H21B CONECT O1 2 C21 C19 CONECT C19 3 C20 O1 C18 CONECT C18 3 C19 C16 H18 CONECT N7 2 C17 C20 CONECT C16 3 C17 C18 N6 CONECT N6 2 C15 C16 CONECT C14 3 C13 C15 H14 CONECT N5 3 C13 C12 HN5 CONECT C12 4 N5 C11 H12 H12A CONECT C11 3 N1 C12 N4 CONECT N2 2 N1 C1 CONECT N4 2 N3 C11 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 N2 C2 CONECT C9 3 C8 C10 H9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H18 1 C18 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H9 1 C9 END HET B2D 46 HETNAM B2D 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3 HETNAM 2 B2D -yl)methyl]-1,5-naphthyridin-4-amine FORMUL B2D C21 H17 N7 O1 RESIDUE B2F 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2F 24 HETNAM B2F PHENYLALANINE BORONIC ACID FORMUL B2F C8 H12 B1 N1 O2 RESIDUE B2G 45 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HB CONECT O3A 2 C3A HC CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B HD CONECT C3B 4 C2B C4B O3B HE CONECT C4B 4 C3B C5B O4B HF CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H2B CONECT O3B 2 C3B H3B CONECT O4B 2 C4B H4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A HA CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HB 1 O2A CONECT HC 1 O3A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT HD 1 C2B CONECT HE 1 C3B CONECT HF 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4B 1 O4B CONECT H6B 1 O6B CONECT HA 1 O1A END HET B2G 45 HETSYN B2G BETA-1,4-GALACTOBIOSIDE HETNAM B2G GALACTOBIOSE FORMUL B2G C12 H22 O11 RESIDUE B2I 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2I 23 HETNAM B2I ISOLEUCINE BORONIC ACID FORMUL B2I C5 H14 B1 N1 O2 RESIDUE B2J 21 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 C10 CONECT N6 2 C4 C7 CONECT C7 3 N6 C8 N9 CONECT C8 4 C7 H8 H8A H8B CONECT N9 2 C7 C10 CONECT C10 3 N5 N9 N11 CONECT N11 3 C10 HN11 HN1A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN11 1 N11 CONECT HN1A 1 N11 END HET B2J 21 HETNAM B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine FORMUL B2J C6 H10 N4 S1 RESIDUE B2K 31 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 S8 CONECT S8 4 C7 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 N12 C13 CONECT N12 2 C11 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 N16 CONECT C15 4 C14 H15 H15A H15B CONECT N16 2 C14 C17 CONECT C17 3 N12 N16 N18 CONECT N18 3 C17 HN18 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 END HET B2K 31 HETNAM B2K 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine FORMUL B2K C12 H13 N3 O2 S1 RESIDUE B2L 36 CONECT C1 4 O2 C10 H1 H1A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N15 C16 CONECT N15 2 C14 C20 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H18 H18A H18B CONECT N19 2 C17 C20 CONECT C20 3 N15 N19 N21 CONECT N21 3 C20 HN21 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET B2L 36 HETNAM B2L 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2- HETNAM 2 B2L amine FORMUL B2L C17 H15 N3 O1 RESIDUE B2M 38 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAR 3 CAA CAK NAO CONECT CAK 3 CAR CAX HAK CONECT NAO 2 CAR CAY CONECT CAY 3 NAO CAI CAZ CONECT CAI 3 CAY CAH HAI CONECT CAH 3 CAI CAT HAH CONECT CAT 3 CAH BRAF CAM CONECT BRAF 1 CAT CONECT CAM 3 CAT CAZ HAM CONECT CAZ 3 CAY CAM CAX CONECT CAX 3 CAK CAZ CAQ CONECT CAQ 3 CAX OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ NAN HNAP CONECT NAN 2 NAP CAG CONECT CAG 3 NAN CAW HAG CONECT CAW 3 CAG CAL CAV CONECT CAL 3 CAW CAS HAL CONECT CAS 3 CAL CLAD CAJ CONECT CLAD 1 CAS CONECT CAJ 3 CAS CAU HAJ CONECT CAU 3 CAJ CLAE CAV CONECT CLAE 1 CAU CONECT CAV 3 CAW CAU OAC CONECT OAC 2 CAV HOAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HOAC 1 OAC END HET B2M 38 HETNAM B2M 6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylid HETNAM 2 B2M ene]-2-methylquinoline-4-carbohydrazide FORMUL B2M C18 H12 Br1 Cl2 N3 O2 RESIDUE B2P 14 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C H1 CONECT CA 4 C BR CB CM CONECT BR 1 CA CONECT CB 4 CA H2 H3 H4 CONECT CM 4 CA H5 H6 H7 CONECT H1 1 O CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CM CONECT H6 1 CM CONECT H7 1 CM END HET B2P 14 HETNAM B2P 2-bromo-2-methylpropanoic acid FORMUL B2P C4 H7 Br1 O2 RESIDUE B2Q 53 CONECT CA 4 OB HA HAA HAB CONECT CB 3 OB CC CV CONECT OB 2 CA CB CONECT CC 3 CB CD HC CONECT CD 3 CC CE CF CONECT CE 4 CD NJ CT HE CONECT CF 3 CD CG CU CONECT CG 4 CF CH HG HGA CONECT CH 4 CG NJ HH HHA CONECT NJ 3 CE CH CK CONECT CK 4 NJ CL HK HKA CONECT CL 4 CK CM CR HL CONECT CM 4 CL CN HM HMA CONECT CN 4 CM CO HN HNA CONECT CO 4 CN CP HO HOA CONECT CP 4 CO HP HPA HPB CONECT CR 4 CL NS CT HR CONECT NS 3 CR HNS HNSA CONECT CT 4 CE CR HT HTA CONECT CU 3 CF CV HU CONECT CV 3 CB CU OW CONECT OW 2 CV CZ CONECT CZ 4 OW HZ HZA HZB CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HC 1 CC CONECT HE 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HHA 1 CH CONECT HK 1 CK CONECT HKA 1 CK CONECT HL 1 CL CONECT HM 1 CM CONECT HMA 1 CM CONECT HN 1 CN CONECT HNA 1 CN CONECT HO 1 CO CONECT HOA 1 CO CONECT HP 1 CP CONECT HPA 1 CP CONECT HPB 1 CP CONECT HR 1 CR CONECT HNS 1 NS CONECT HNSA 1 NS CONECT HT 1 CT CONECT HTA 1 CT CONECT HU 1 CU CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HZB 1 CZ END HET B2Q 53 HETNAM B2Q (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexah HETNAM 2 B2Q ydro-2H-pyrido[2,1-a]isoquinolin-2-amine FORMUL B2Q C19 H30 N2 O2 RESIDUE B2S 41 CONECT C13 4 O2 C12 H13 H13A CONECT O2 2 C13 C12 CONECT C12 4 C13 O2 C5 C2 CONECT C5 4 C12 C14 C4 C6 CONECT C14 4 C5 H14 H14A H14B CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C12 C3 O1 H2 CONECT O1 2 C2 C11 CONECT C11 4 O1 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C16 C8 CONECT C16 4 C9 H16 H16A H16B CONECT C8 3 C9 O5 C7 CONECT O5 1 C8 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C5 C11 C7 C15 CONECT C15 4 C6 O6 H15 H15A CONECT O6 2 C15 HO6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO6 1 O6 END HET B2S 41 HETNAM B2S (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec HETNAM 2 B2S -9-en-8-one FORMUL B2S C15 H20 O6 RESIDUE B2T 25 CONECT C1 4 S2 H1 H1A H1B CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N5 CONECT N4 2 C3 C11 CONECT N5 2 C3 C6 CONECT C6 3 N5 N7 N10 CONECT N7 3 C6 HN7 HN7A CONECT N10 2 C6 C11 CONECT C11 3 N4 N10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL18 CONECT CL18 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET B2T 25 HETNAM B2T 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-a HETNAM 2 B2T mine FORMUL B2T C10 H9 Cl1 N4 S1 RESIDUE B2V 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2V 20 HETNAM B2V VALINE BORONIC ACID FORMUL B2V C4 H12 B1 N1 O2 RESIDUE B2X 36 CONECT C1 4 O2 C10 H1 H1A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL13 C14 CONECT CL13 1 C12 CONECT C14 3 C8 C12 C15 CONECT C15 3 C14 N16 N17 CONECT N16 2 C15 C23 CONECT N17 2 C15 C18 CONECT C18 3 N17 N19 N22 CONECT N19 3 C18 HN19 HN1A CONECT N22 2 C18 C23 CONECT C23 3 N16 N22 S24 CONECT S24 2 C23 C25 CONECT C25 4 S24 H25 H25A H25B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET B2X 36 HETNAM B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsu HETNAM 2 B2X lfanyl)-1,3,5-triazin-2-amine FORMUL B2X C16 H13 Cl1 N4 O1 S1 RESIDUE B2Y 27 CONECT N1 3 C2 HN1 HN1A CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 C9 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C2 4 N1 C3 H2 H2A CONECT C3 3 C4 C8 C2 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET B2Y 27 HETNAM B2Y 1-biphenyl-2-ylmethanamine FORMUL B2Y C13 H13 N1 RESIDUE B30 40 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 C14 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 OXA OXB CONECT OXA 1 C13 CONECT OXB 2 C13 CU CONECT C14 4 N11 C15 H141 H142 CONECT C15 3 C14 OXC OXD CONECT OXC 2 C15 CU CONECT OXD 1 C15 CONECT CU 2 OXB OXC CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET B30 40 HETNAM B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO] HETNAM 2 B30 DIACETATO(2-)-KAPPAO}COPPER FORMUL B30 C13 H15 Cu1 N3 O7 S1 RESIDUE B31 79 CONECT C01 4 C02 C06 N01 H01 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 N03 H03 CONECT C04 4 C03 C05 O04 H04 CONECT C05 4 C04 C06 O05 H05 CONECT C06 4 C01 C05 O06 H06 CONECT N01 3 C01 C51 HN01 CONECT N03 3 C03 HN03 HN0A CONECT O04 2 C04 C11 CONECT O05 2 C05 C21 CONECT O06 2 C06 HO06 CONECT C11 4 O04 C12 O11 H11 CONECT C12 4 C11 C13 N12 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O11 H15 CONECT C16 4 C15 N16 H16 H16A CONECT N12 3 C12 HN12 HN1A CONECT N16 3 C16 HN16 HN1B CONECT O11 2 C11 C15 CONECT O13 2 C13 HO13 CONECT O14 2 C14 HO14 CONECT C21 4 O05 C22 O21 H21 CONECT C22 4 C21 C23 O22 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 O21 H24 CONECT C25 4 C24 O25 H25 H25A CONECT O21 2 C21 C24 CONECT O22 2 C22 HO22 CONECT O23 2 C23 HO23 CONECT O25 2 C25 HO25 CONECT C51 3 N01 C52 O51 CONECT C52 4 C51 C53 O52 H52 CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 N54 H54 H54A CONECT N54 3 C54 HN54 HN5A CONECT O51 1 C51 CONECT O52 2 C52 HO52 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN01 1 N01 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HO06 1 O06 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN16 1 N16 CONECT HN1B 1 N16 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO25 1 O25 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT HN54 1 N54 CONECT HN5A 1 N54 CONECT HO52 1 O52 END HET B31 79 HETSYN B31 Butirosin A HETNAM B31 (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamin HETNAM 2 B31 o-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-( HETNAM 3 B31 beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide FORMUL B31 C21 H41 N5 O12 RESIDUE B32 70 CONECT CAR 4 CAS CAQ HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX NAZ HAY HAYA CONECT NAZ 3 CAY CBA HNAZ CONECT CBA 4 NAZ CBB HBA HBAA CONECT CBB 4 CBA SD HBB HBBA CONECT SD 2 CBB C5' CONECT C5' 4 SD C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT CAP 4 CAQ HAP HAPA HAPB CONECT CAQ 4 CAR CAP HAQ HAQA CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HNAZ 1 NAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET B32 70 HETSYN B32 S-adenosyl-N-decyl-aminoethyl (SADAE) HETNAM B32 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine FORMUL B32 C22 H38 N6 O3 S1 RESIDUE B33 41 CONECT C10 4 C9 N11 H101 H102 CONECT C12 4 C13 N11 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C10 C8 H91 H92 CONECT N11 3 C10 C12 HN11 CONECT C14 4 C13 H141 H142 H143 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET B33 41 HETSYN B33 BE3 HETNAM B33 N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE FORMUL B33 C11 H27 N3 RESIDUE B34 48 CONECT O26 1 S28 CONECT S28 4 O26 O25 C12 N22 CONECT O25 1 S28 CONECT C12 3 S28 C9 C10 CONECT C9 3 C12 C5 H9 CONECT C5 3 C9 C2 H5 CONECT N22 2 S28 C13 CONECT C13 3 N22 C10 C14 CONECT C10 3 C12 C13 C6 CONECT C6 3 C10 C2 H6 CONECT C2 3 C5 C6 H2 CONECT C14 3 C13 C16 C15 CONECT C16 3 C14 O24 N23 CONECT O24 1 C16 CONECT N23 3 C16 C17 C20 CONECT C17 4 N23 C21 C15 H17 CONECT C21 4 C17 C19 C18 H21 CONECT C19 4 C21 H19 H19A H19B CONECT C18 4 C21 H18 H18A H18B CONECT C15 3 C14 C17 O27 CONECT O27 2 C15 H201 CONECT C20 4 N23 C11 H20 H20A CONECT C11 3 C20 C7 C8 CONECT C7 3 C11 C3 H7 CONECT C3 3 C7 C1 H3 CONECT C8 3 C11 C4 H8 CONECT C4 3 C8 C1 H4 CONECT C1 3 C3 C4 H1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H201 1 O27 END HET B34 48 HETNAM B34 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4 HETNAM 2 B34 -hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one FORMUL B34 C21 H20 N2 O4 S1 RESIDUE B35 47 CONECT C1 3 C2 C O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT N 2 C8 C18 CONECT C5 3 C4 C H5 CONECT C6 4 O H6 H6A H6B CONECT C7 4 C4 C8 C9 H7 CONECT C8 3 N C7 C20 CONECT C 3 C1 C5 F CONECT O 2 C1 C6 CONECT F 1 C CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N22 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C18 3 N N19 N21 CONECT N19 3 C18 C20 HN19 CONECT C20 3 C8 N19 H20 CONECT N21 3 C18 HN21 HN2A CONECT N22 3 C12 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET B35 47 HETNAM B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nit HETNAM 2 B35 rophenyl)ethyl]-1H-imidazol-2-amine FORMUL B35 C19 H19 F1 N4 O4 RESIDUE B36 62 CONECT CBE 3 CAK CBB CAZ CONECT CAK 3 CBE CAE HAK CONECT CAE 3 CAK CAC HAE CONECT CAC 3 CAE CAI HAC CONECT CAI 3 CAC CBB HAI CONECT CBB 3 CBE CAI CAP CONECT CAP 3 CBB CBC HAP CONECT CBC 3 CAP CAJ CBF CONECT CAJ 3 CBC CAD HAJ CONECT CAD 3 CAJ CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAF CBF HAL CONECT CBF 3 CBC CAL CAZ CONECT CAZ 3 CBE CBF CAW CONECT CAW 3 CAZ OAB NBH CONECT OAB 1 CAW CONECT NBH 3 CAW CAT CAS CONECT CAT 4 NBH CAR HAT HATA CONECT CAR 4 CAT CBG HAR HARA CONECT CAS 4 NBH CAQ HAS HASA CONECT CAQ 4 CAS CBG HAQ HAQA CONECT CBG 4 CAR CAQ CAU HBG CONECT CAU 4 CBG CAY HAU HAUA CONECT CAY 3 CAU CAO CAH CONECT CAO 3 CAY CBA HAO CONECT CBA 3 CAO CAM CBD CONECT CAM 3 CBA CAG HAM CONECT CAG 3 CAM CAX HAG CONECT CAX 3 CAG CAA NAV CONECT CAA 4 CAX HAA HAAA HAAB CONECT NAV 2 CAX CBD CONECT CBD 3 CBA NAV CAN CONECT CAN 3 CBD CAH HAN CONECT CAH 3 CAY CAN HAH CONECT HAK 1 CAK CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HBG 1 CBG CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAN 1 CAN CONECT HAH 1 CAH END HET B36 62 HETSYN B36 Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperi HETSYN 2 B36 din-1-yl]-methanon HETNAM B36 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2- HETNAM 2 B36 methylquinoline FORMUL B36 C31 H28 N2 O1 RESIDUE B37 65 CONECT C4 3 C3 N5 C12 CONECT C6 3 C1 N5 C16 CONECT C10 3 C20 C9 C11 CONECT C20 4 C10 C21 H20 H20A CONECT C21 4 C20 C24 C28 H21 CONECT C24 4 C21 C25 H24 H24A CONECT C28 4 C21 C27 H28 H28A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C9 CONECT N5 2 C4 C6 CONECT C9 3 C10 C3 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT C16 4 C6 H16 H16A H16B CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 C38 CONECT C27 4 C28 N26 H27 H27A CONECT C38 3 N26 C39 O65 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 C46 CONECT C41 3 C40 N42 C49 CONECT N42 2 C41 C43 CONECT C43 3 N42 C44 C54 CONECT C44 3 C39 C43 H44 CONECT C46 3 C40 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C41 C48 H49 CONECT C54 3 C43 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 H59 CONECT O65 1 C38 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 END HET B37 65 HETSYN B37 [4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-ph HETSYN 2 B37 enyl-quinolin-4-yl)-methanon HETNAM B37 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}car HETNAM 2 B37 bonyl)-2-phenylquinoline FORMUL B37 C32 H29 N3 O1 RESIDUE B38 49 CONECT C4 4 C8 C1 H4 H4A CONECT C7 3 C3 C10 O12 CONECT C6 3 O2 C10 C11 CONECT C9 4 C5 N27 H9 H9A CONECT C13 3 C10 C15 H13 CONECT C8 4 C4 N27 H8 H8A CONECT C16 4 C15 H16 H16A H16B CONECT C1 4 C4 O2 C3 C5 CONECT O2 2 C6 C1 CONECT C3 4 C7 C1 H3 H3A CONECT C5 4 C9 C1 H5 H5A CONECT C10 3 C7 C6 C13 CONECT C11 3 C6 C14 H11 CONECT O12 1 C7 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C16 C14 CONECT N27 3 C9 C8 C26 CONECT C20 3 C19 C26 C22 CONECT C21 3 C17 C22 C25 CONECT C18 3 C19 C17 H18 CONECT C19 3 C20 C18 H19 CONECT C26 3 N27 C20 O28 CONECT C17 3 C21 C18 H17 CONECT C22 3 C20 C21 N23 CONECT N23 3 C22 N24 HN23 CONECT N24 2 N23 C25 CONECT C25 3 C21 N24 H25 CONECT O28 1 C26 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H25 1 C25 CONECT HN23 1 N23 END HET B38 49 HETNAM B38 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4 HETNAM 2 B38 '-piperidin]-4(3H)-one FORMUL B38 C22 H21 N3 O3 RESIDUE B39 56 CONECT C4 4 C5 N7 C3 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C8 C2 H6 CONECT C8 4 C6 O27 H8 H8A CONECT C10 3 C12 C11 H10 CONECT C13 3 N14 C12 N7 CONECT C15 3 N16 N14 H15 CONECT C17 3 N18 N16 C12 CONECT C20 4 C19 C1 H20 H20A CONECT C21 3 C22 C26 C1 CONECT C22 3 C21 C19 C23 CONECT C24 3 C23 C25 H24 CONECT C26 3 C21 C25 H26 CONECT C19 4 C20 C22 H19 H19A CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C1 4 C20 C21 N18 H1 CONECT N18 3 C17 C1 HN18 CONECT N16 2 C15 C17 CONECT N14 2 C13 C15 CONECT C12 3 C10 C13 C17 CONECT C11 3 C10 N7 H11 CONECT N7 3 C4 C13 C11 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C6 C3 O9 H2 CONECT O9 2 C2 HO9 CONECT O27 2 C8 S28 CONECT S28 4 O27 O29 O30 N31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT N31 3 S28 HN31 HN3A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H1 1 C1 CONECT HN18 1 N18 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET B39 56 HETNAM B39 [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]- HETNAM 2 B39 7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]m HETNAM 3 B39 ethyl sulfamate FORMUL B39 C21 H25 N5 O4 S1 RESIDUE B3A 16 CONECT CG 4 CB HG1 HG2 HG3 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3A 16 HETNAM B3A (3S)-3-AMINOBUTANOIC ACID FORMUL B3A C4 H9 N1 O2 RESIDUE B3C 107 CONECT C10 4 C9 C11 H10 H10A CONECT C12 4 N13 C11 H12 H12A CONECT C21 3 C22 C20 H21 CONECT C26 3 N25 O27 O28 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C14 3 C16 N13 O15 CONECT C19 3 C24 C18 C20 CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C14 C17 N25 H16 CONECT C7 3 O N6 C9 CONECT C5 4 C4 C45 N6 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C30 3 C31 C29 C35 CONECT C31 3 C30 C32 H31 CONECT C2 4 C3 C H2 H2A CONECT O 1 C7 CONECT C 4 C2 N H HA CONECT O46 2 C45 HO46 CONECT C45 4 C5 O46 C47 H45 CONECT C47 3 C45 O51 N48 CONECT O51 2 C47 C50 CONECT C50 3 O51 C52 C49 CONECT C52 3 C50 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C49 H55 CONECT C49 3 C50 C55 N48 CONECT N48 2 C47 C49 CONECT N6 3 C7 C5 HN6 CONECT C9 4 C10 C7 N13 H9 CONECT N13 3 C12 C14 C9 CONECT C11 4 C10 C12 O36 H11 CONECT O36 2 C11 C37 CONECT C37 4 O36 C38 H37 H37A CONECT C38 3 C37 C44 C39 CONECT C44 3 C38 C43 H44 CONECT C43 3 C44 C41 H43 CONECT C41 3 C43 CL C40 CONECT CL 4 C41 HL HLA HLB CONECT C40 3 C41 C39 H40 CONECT C39 3 C38 C40 H39 CONECT O15 1 C14 CONECT C22 3 C21 C23 H22 CONECT C20 3 C21 C19 H20 CONECT N25 3 C26 C16 HN25 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 C30 O28 H29 H29A CONECT C35 3 C30 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT N 3 C HN HNA CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H31 1 C31 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H 1 C CONECT HA 1 C CONECT HO46 1 O46 CONECT H45 1 C45 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H44 1 C44 CONECT H43 1 C43 CONECT HL 1 CL CONECT HLA 1 CL CONECT HLB 1 CL CONECT H40 1 C40 CONECT H39 1 C39 CONECT H22 1 C22 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT HN 1 N CONECT HNA 1 N END HET B3C 107 HETNAM B3C benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-be HETNAM 2 B3C nzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-me HETNAM 3 B3C thylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl HETNAM 4 B3C ]carbamate FORMUL B3C C44 H51 N5 O7 RESIDUE B3D 19 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 OE1 CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3D 19 HETSYN B3D BETA-HOMOASPARTATE HETNAM B3D 3-AMINOPENTANEDIOIC ACID FORMUL B3D C5 H9 N1 O4 RESIDUE B3E 22 CONECT N 3 CB H H2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 3 CD OF2 OF1 CONECT OF2 1 CE CONECT OF1 2 CE HOF1 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HOF1 1 OF1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3E 22 HETNAM B3E (3S)-3-AMINOHEXANEDIOIC ACID FORMUL B3E C6 H11 N1 O4 RESIDUE B3H 51 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET B3H 51 HETNAM B3H (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE FORMUL B3H C16 H30 O5 RESIDUE B3I 15 CONECT C2 3 C3 C1 I1 CONECT C3 3 C2 C4 I2 CONECT C5 3 C6 C4 I3 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C2 C6 C CONECT C4 3 C3 C5 H4 CONECT I1 1 C2 CONECT I2 1 C3 CONECT I3 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H4 1 C4 END HET B3I 15 HETNAM B3I 2,3,5-TRIIODOBENZOIC ACID FORMUL B3I C7 H3 I3 O2 RESIDUE B3K 27 CONECT N 3 CB H H2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CF HE2 HE3 CONECT CF 4 CE NZ HF1 HF2 CONECT NZ 3 CF HNZ1 HNZ2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3K 27 HETNAM B3K (3S)-3,7-DIAMINOHEPTANOIC ACID FORMUL B3K C7 H16 N2 O2 RESIDUE B3L 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA HAA CONECT CB 4 CA N CG HB CONECT N 3 CB HN HNA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE2 CE1 HD CONECT CE2 4 CD H3E2 H2E2 H1E2 CONECT CE1 4 CD H3E1 H2E1 H1E1 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HN 1 N CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT H3E2 1 CE2 CONECT H2E2 1 CE2 CONECT H1E2 1 CE2 CONECT H3E1 1 CE1 CONECT H2E1 1 CE1 CONECT H1E1 1 CE1 CONECT OXT 2 C HXT CONECT HNA 1 N CONECT HXT 1 OXT END HET B3L 25 HETSYN B3L (S)-beta-3-homoleucine HETNAM B3L (3S)-3-amino-5-methylhexanoic acid FORMUL B3L C7 H15 N1 O2 RESIDUE B3M 23 CONECT N 3 CB HN HNA CONECT CA 4 C CB HA HAA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 N CA CG HB CONECT CG 4 CB CD HG HGA CONECT CD 4 CG SE HD HDA CONECT SE 2 CD CF CONECT CF 4 SE HF HFA HFB CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HF 1 CF CONECT HFA 1 CF CONECT HFB 1 CF CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET B3M 23 HETNAM B3M (3R)-3-amino-5-(methylsulfanyl)pentanoic acid FORMUL B3M C6 H13 N1 O2 S1 RESIDUE B3N 47 CONECT O23 1 C13 CONECT C13 3 O23 C14 N12 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N20 C18 CONECT N20 3 C17 C22 C21 CONECT C22 4 N20 H221 H222 H223 CONECT C21 4 N20 H211 H212 H213 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N12 3 C13 C10 H12 CONECT C10 4 N12 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C1 H51 H52 CONECT C1 3 C5 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 O4 H24 CONECT O4 2 N3 H25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H12 1 N12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H24 1 N3 CONECT H25 1 O4 END HET B3N 47 HETSYN B3N M344 HETNAM B3N 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benza HETNAM 2 B3N mide FORMUL B3N C16 H25 N3 O3 RESIDUE B3P 45 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 N2 H21 H22 CONECT C3 4 C1 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O4 H51 H52 CONECT C6 4 C4 O5 H61 H62 CONECT C7 4 C4 O6 H71 H72 CONECT N2 3 C2 C8 HN2 CONECT C8 4 N2 C9 C10 C11 CONECT C9 4 C8 O1 H91 H92 CONECT C10 4 C8 O2 H101 H102 CONECT C11 4 C8 O3 H111 H112 CONECT O1 2 C9 HO1 CONECT O2 2 C10 HO2 CONECT O3 2 C11 HO3 CONECT O4 2 C5 HO4 CONECT O5 2 C6 HO5 CONECT O6 2 C7 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET B3P 45 HETNAM B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLA HETNAM 2 B3P MINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL B3P C11 H26 N2 O6 RESIDUE B3Q 23 CONECT N 3 CB HN HNA CONECT CB 4 N CG CA HB CONECT CG 4 CB HG HGA CD CONECT CA 4 CB C HA HAA CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HA 1 CA CONECT HAA 1 CA CONECT HNA 1 N CONECT CD 4 CG CE H8 H9 CONECT OXT 2 C HXT CONECT CE 3 CD NF2 OF1 CONECT H8 1 CD CONECT H9 1 CD CONECT HXT 1 OXT CONECT NF2 3 CE H11 H12 CONECT OF1 1 CE CONECT H11 1 NF2 CONECT H12 1 NF2 END HET B3Q 23 HETSYN B3Q (S)-beta-3-homoglutamine HETNAM B3Q (3S)-3,6-diamino-6-oxohexanoic acid FORMUL B3Q C6 H12 N2 O3 RESIDUE B3R 13 CONECT C1 3 C2 C4 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 BR8 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 H6 CONECT O7 2 C1 HO7 CONECT BR8 1 C3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 END HET B3R 13 HETNAM B3R 3-bromophenol FORMUL B3R C6 H5 Br1 O1 RESIDUE B3S 17 CONECT N 3 CB H H2 CONECT OD 2 CG HD CONECT CG 4 OD CB HG3 HG2 CONECT CB 4 N CG CA HB CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HD 1 OD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3S 17 HETNAM B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID FORMUL B3S C4 H9 N1 O3 RESIDUE B3T 20 CONECT CG 4 OD1 CD2 CB HG CONECT OD1 2 CG HOD1 CONECT CD2 4 CG H1D2 H2D2 H3D2 CONECT CB 4 CG N CA HB CONECT N 3 CB HN HNA CONECT CA 4 CB C HA HAA CONECT C 3 CA O OXT CONECT O 1 C CONECT HG 1 CG CONECT HOD1 1 OD1 CONECT H1D2 1 CD2 CONECT H2D2 1 CD2 CONECT H3D2 1 CD2 CONECT HB 1 CB CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET B3T 20 HETNAM B3T 3-amino-2,3,5-trideoxy-D-threo-pentonic acid FORMUL B3T C5 H11 N1 O3 RESIDUE B3U 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT NE2 2 CD2 CE1 CONECT CE1 3 NE2 ND1 NT CONECT ND1 3 CG CE1 HND1 CONECT NT 3 CE1 HNT HNTA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HND1 1 ND1 CONECT HNT 1 NT CONECT HNTA 1 NT CONECT HXT 1 OXT END HET B3U 22 HETNAM B3U 2-amino-L-histidine FORMUL B3U C6 H10 N4 O2 RESIDUE B3V 41 CONECT N1 3 S1 C13 H1 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C8 CONECT C2 4 O06 H21C H22C H23C CONECT N2 3 C11 C17 C19 CONECT O2 1 S1 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 O06 CONECT C7 3 C6 C8 H7 CONECT C11 4 N2 C13 H111 H112 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C13 4 N1 C11 H131 H132 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 N2 C16 H171 H172 CONECT O06 2 C2 C6 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET B3V 41 HETNAM B3V N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide FORMUL B3V C13 H22 N2 O3 S1 RESIDUE B3W 37 CONECT O2 1 S1 CONECT S1 4 O2 O1 N4 C5 CONECT O1 1 S1 CONECT N4 3 S1 C22 H4 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 C11 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 H201 H202 H203 CONECT C5 3 S1 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 CL8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C11 4 N17 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CL8 1 C8 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET B3W 37 HETNAM B3W 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide FORMUL B3W C12 H19 Cl1 N2 O2 S1 RESIDUE B3X 20 CONECT OE1 1 CD CONECT CD 3 OE1 NE2 CG CONECT NE2 3 CD HE21 HE22 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3X 20 HETNAM B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID FORMUL B3X C5 H10 N2 O3 RESIDUE B3Y 27 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA N CG HB CONECT N 3 CB H H2 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CE2 CE1 CONECT CE2 3 CD CF2 HE2 CONECT CF2 3 CE2 CZ HF2 CONECT CZ 3 CF2 OH CF1 CONECT OH 2 CZ HOH CONECT CF1 3 CZ CE1 HF1 CONECT CE1 3 CD CF1 HE1 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 CE2 CONECT HF2 1 CF2 CONECT HOH 1 OH CONECT HF1 1 CF1 CONECT HE1 1 CE1 END HET B3Y 27 HETNAM B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID FORMUL B3Y C10 H13 N1 O3 RESIDUE B3Z 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C5 CONECT O2 1 S1 CONECT N4 3 S1 C22 H4 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 C11 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 H201 H202 H203 CONECT C5 3 S1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 F09 CONECT C11 4 N17 C12 H111 H112 CONECT F09 1 C10 CONECT C12 4 C11 H121 H122 H123 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET B3Z 37 HETNAM B3Z N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamid HETNAM 2 B3Z e FORMUL B3Z C12 H19 F1 N2 O2 S1 RESIDUE B40 26 CONECT N 3 CA CM HN CONECT CA 4 N C CB HA CONECT C 4 CA H HB HC CONECT CB 4 CA CG HBA HBB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 N HM HMA HMB CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT HB 1 C CONECT HC 1 C CONECT HBA 1 CB CONECT HBB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM END HET B40 26 HETSYN B40 Methamphetamine HETNAM B40 (2S)-N-methyl-1-phenylpropan-2-amine FORMUL B40 C10 H15 N1 RESIDUE B41 29 CONECT O1 2 CE1 CT CONECT O2 2 CZ CT CONECT N 3 CA CM HN CONECT CA 4 N C CB HA CONECT C 4 CA H HB HC CONECT CB 4 CA CG HBA HBB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 O1 CD1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 O2 CE1 CE2 CONECT CM 4 N HM HMA HMB CONECT CT 4 O1 O2 HT HTA CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT HB 1 C CONECT HC 1 C CONECT HBA 1 CB CONECT HBB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT HT 1 CT CONECT HTA 1 CT END HET B41 29 HETSYN B41 3,4 methylenedioxy-n-methylamphetamine, MDMA, Ecstasy HETNAM B41 (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine FORMUL B41 C11 H15 N1 O2 RESIDUE B42 70 CONECT O33 1 S36 CONECT S36 4 O33 O32 C21 N28 CONECT O32 1 S36 CONECT C21 4 S36 H21 H21A H21B CONECT N28 3 S36 C5 HN28 CONECT C5 3 N28 C2 C3 CONECT C2 3 C5 C1 H2 CONECT C3 3 C5 C6 H3 CONECT C6 3 C3 S35 C4 CONECT S35 4 C6 O30 O31 N26 CONECT O30 1 S35 CONECT O31 1 S35 CONECT N26 2 S35 C9 CONECT C9 3 N26 N25 C7 CONECT N25 3 C9 C4 HN25 CONECT C4 3 C6 N25 C1 CONECT C1 3 C2 C4 H1 CONECT C7 3 C9 C10 C8 CONECT C10 3 C7 O29 N27 CONECT O29 1 C10 CONECT N27 3 C10 C16 C15 CONECT C16 4 N27 C14 C13 H16 CONECT C14 4 C16 C12 H14 H14A CONECT C12 4 C14 C11 H12 H12A CONECT C13 4 C16 C11 H13 H13A CONECT C11 4 C12 C13 H11 H11A CONECT C15 4 N27 C17 H15 H15A CONECT C17 4 C15 C18 C8 C22 CONECT C18 4 C17 H18 H18A H18B CONECT C8 3 C7 C17 O34 CONECT O34 2 C8 HO34 CONECT C22 4 C17 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C20 C19 H24 CONECT C20 4 C24 H20 H20A H20B CONECT C19 4 C24 H19 H19A H19B CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN25 1 N25 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO34 1 O34 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET B42 70 HETSYN B42 N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl HETSYN 2 B42 butyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2 HETSYN 3 B42 ,4]thiadiazin-7-yl]methanesulfonamide HETNAM B42 N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl HETNAM 2 B42 butyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxid HETNAM 3 B42 o-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide FORMUL B42 C24 H34 N4 O6 S2 RESIDUE B43 50 CONECT N1 3 C1 HN1 HN1A CONECT C1 3 N1 N4 C2 CONECT N4 2 C1 C23 CONECT C23 3 N4 N3 H23 CONECT N3 2 C23 C22 CONECT C22 3 N3 C2 N2 CONECT C2 3 C1 C22 C3 CONECT N2 3 C22 C17 C16 CONECT C17 4 N2 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT C16 3 N2 C3 H16 CONECT C3 3 C2 C16 C4 CONECT C4 3 C3 C15 C5 CONECT C15 3 C4 C14 H15 CONECT C14 3 C15 C7 H14 CONECT C7 3 C14 C6 O CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT O 2 C7 C8 CONECT C8 3 O C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET B43 50 HETSYN B43 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyri HETSYN 2 B43 midin-4-amine HETNAM B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 B43 7-yl-cyclopentane FORMUL B43 C23 H22 N4 O1 RESIDUE B44 63 CONECT O1 2 C1 P1 CONECT C7 3 N9 N3 C8 CONECT O2 2 C5 C2 CONECT C6 3 N1 N3 H6 CONECT C1 4 O1 C2 H1 H1A CONECT N1 2 C6 C9 CONECT C5 4 O2 C4 N9 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 O2 C1 C3 H2 CONECT O13 2 P3 HO13 CONECT P3 4 O13 O7 O10 O12 CONECT O7 2 P3 HO7 CONECT O10 1 P3 CONECT O12 2 P3 P2 CONECT P2 4 O12 O6 O9 O11 CONECT O6 2 P2 HO6 CONECT O9 1 P2 CONECT O11 2 P2 P1 CONECT P1 4 O1 O11 O5 O8 CONECT O5 1 P1 CONECT O8 2 P1 HO8 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N9 3 C7 C5 C13 CONECT N3 2 C7 C6 CONECT C13 3 N9 N7 H13 CONECT N7 2 C13 C8 CONECT C8 3 C7 N7 C9 CONECT C9 3 N1 C8 N6 CONECT N6 3 C9 C10 HN6 CONECT C10 4 N6 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C18 C14 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C12 C15 H14 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 xxCONECT HO13 1 O13 xxCONECT HO7 1 O7 xxCONECT HO6 1 O6 xxCONECT HO8 1 O8 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H13 1 C13 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET B44 63 HETNAM B44 N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphospha HETNAM 2 B44 te) FORMUL B44 C18 H24 N5 O13 P3 RESIDUE B45 63 CONECT C6 3 C1 C5 H6 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C14 H19 CONECT C24 3 C23 C25 H24 CONECT C20 3 C21 C16 C25 CONECT C16 3 C17 C20 C13 CONECT C18 3 C17 C19 C28 CONECT C13 3 C16 C14 C12 CONECT C14 3 C19 C13 N9 CONECT C3 3 C2 C4 N9 CONECT C23 3 C22 C24 F27 CONECT C2 3 C1 C3 CL8 CONECT C4 3 C5 C3 CL7 CONECT C25 3 C24 C20 CL26 CONECT C10 3 N11 N9 O15 CONECT C12 4 C13 N11 H12 H12A CONECT C29 4 C30 C28 H29 H29A CONECT C33 4 C32 C28 H33 H33A CONECT C30 4 C29 N31 H30 H30A CONECT C32 4 C33 N31 H32 H32A CONECT C28 4 C18 C29 C33 H28 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT C34 4 C35 C36 N31 H34 CONECT N11 3 C10 C12 HN11 CONECT N9 3 C14 C3 C10 CONECT N31 3 C30 C32 C34 CONECT O15 1 C10 CONECT F27 1 C23 CONECT CL8 1 C2 CONECT CL7 1 C4 CONECT CL26 1 C25 CONECT H6 1 C6 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H34 1 C34 CONECT HN11 1 N11 END HET B45 63 HETNAM B45 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1 HETNAM 2 B45 -(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2 HETNAM 3 B45 (1H)-one FORMUL B45 C28 H27 Cl3 F1 N3 O1 RESIDUE B46 52 CONECT O1 1 C2 CONECT C2 3 O1 N3 O28 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 N9 HN8 CONECT N9 2 C5 N8 CONECT C11 3 C7 S12 C15 CONECT S12 2 C11 C13 CONECT C13 3 S12 N14 C22 CONECT N14 2 C13 C15 CONECT C15 3 C11 N14 N16 CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 3 C13 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H27 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 2 C29 C31 CONECT C31 2 C30 H31 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT HN8 1 N8 END HET B46 52 HETNAM B46 prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3 HETNAM 2 B46 -thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate FORMUL B46 C21 H22 N6 O2 S1 RESIDUE B47 52 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 HN5 CONECT C6 4 N5 C7 H6 H6A CONECT C7 3 C6 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C13 CONECT N10 3 C9 N11 HN10 CONECT N11 2 C7 N10 CONECT C13 3 C9 S14 C17 CONECT S14 2 C13 C15 CONECT C15 3 S14 N16 C25 CONECT N16 2 C15 C17 CONECT C17 3 C13 N16 N18 CONECT N18 3 C17 C19 C24 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 HO22 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 N18 C23 H24 H24A CONECT C25 3 C15 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HN10 1 N10 END HET B47 52 HETNAM B47 methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-th HETNAM 2 B47 iazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate FORMUL B47 C20 H23 N5 O3 S1 RESIDUE B48 29 CONECT C1 4 S2 H1 H1A H1B CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C9 CONECT N6 3 C5 N8 HN6 CONECT N8 2 C3 N6 CONECT C9 3 C5 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 C15 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C11 C16 S19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 S19 H18 CONECT S19 2 C15 C18 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN6 1 N6 END HET B48 29 HETNAM B48 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiop HETNAM 2 B48 hen-2-yl-1,3-thiazole FORMUL B48 C12 H11 N3 S3 RESIDUE B49 56 CONECT C4 4 C14 H4 H4A H4B CONECT C5 3 C6 C15 H5 CONECT C6 3 C5 C16 H6 CONECT C7 3 C15 C17 H7 CONECT C13 3 C3 C18 C19 CONECT C15 3 C5 C7 F29 CONECT C17 3 C7 C20 C16 CONECT C20 3 C17 C21 C12 CONECT C21 3 C20 N24 O27 CONECT C22 3 C19 N25 O28 CONECT C3 4 C13 H3 H3A H3B CONECT C12 3 C20 C18 H12 CONECT C14 3 C4 C19 N23 CONECT C16 3 C6 C17 N24 CONECT C18 3 C13 C12 N23 CONECT C19 3 C13 C22 C14 CONECT N23 3 C14 C18 HN23 CONECT N24 3 C21 C16 HN24 CONECT N25 3 C22 HN25 C37 CONECT O27 1 C21 CONECT O28 1 C22 CONECT F29 1 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H12 1 C12 CONECT HN23 1 N23 CONECT HN24 1 N24 CONECT HN25 1 N25 CONECT C37 4 N25 C38 H14 H15 CONECT C38 4 C37 N4 H16 H17 CONECT N4 3 C38 C39 C40 CONECT C39 4 N4 C42 H18 H19 CONECT C40 4 N4 C41 H20 H21 CONECT C41 4 C40 H22 H23 H24 CONECT C42 4 C39 H25 H26 H27 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C39 CONECT H19 1 C39 CONECT H20 1 C40 CONECT H21 1 C40 CONECT H22 1 C41 CONECT H23 1 C41 CONECT H24 1 C41 CONECT H25 1 C42 CONECT H26 1 C42 CONECT H27 1 C42 END HET B49 56 HETSYN B49 SUNITINIB HETNAM B49 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-di HETNAM 2 B49 hydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol HETNAM 3 B49 e-3-carboxamide FORMUL B49 C22 H27 F1 N4 O2 RESIDUE B4C 97 CONECT C10 3 C9 C11 H10 CONECT C12 3 C13 C11 H12 CONECT C21 3 C20 C22 H21 CONECT C28 4 C27 C29 H28 H28A CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C30 N4 H25 CONECT C24 3 C15 O4 N4 CONECT C23 3 C18 C22 H23 CONECT C13 3 C12 C8 H13 CONECT C14 3 C5 O3 N3 CONECT C19 3 C18 C20 H19 CONECT C18 3 C23 C19 C17 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C24 C16 N3 H15 CONECT C8 3 C13 C7 C9 CONECT C7 4 C8 O2 H7 H7A CONECT C5 4 C14 C4 N2 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C30 4 C25 C31 O5 H30 CONECT C31 3 C30 O6 N6 CONECT C2 4 C3 C1 H2 H2A CONECT C9 3 C10 C8 H9 CONECT C11 3 C10 C12 H11 CONECT O2 2 C7 C6 CONECT C6 3 O2 O1 N2 CONECT O1 1 C6 CONECT N2 3 C5 C6 HN2 CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT O3 1 C14 CONECT N3 3 C14 C15 HN3 CONECT C20 3 C21 C19 H20 CONECT C22 3 C21 C23 H22 CONECT O4 1 C24 CONECT N4 3 C25 C24 HN4 CONECT C29 4 C28 N5 H29 H29A CONECT O5 2 C30 HO5 CONECT O6 2 C31 C37 CONECT C37 3 O6 C36 C32 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C37 C33 N6 CONECT N6 2 C31 C32 CONECT N5 3 C29 HN5 HN5A CONECT H10 1 C10 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H30 1 C30 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO5 1 O5 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET B4C 97 HETNAM B4C benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1 HETNAM 2 B4C ,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-p HETNAM 3 B4C henylpropyl]carbamoyl}pentyl]carbamate FORMUL B4C C37 H48 N6 O6 RESIDUE B4D 36 CONECT C01 3 C02 H01 H01A CONECT C02 3 C01 C03 H02 CONECT C03 4 C02 S04 H03 H03A CONECT S04 2 C03 C05 CONECT C05 4 S04 C06 H05 H05A CONECT C06 4 C05 N07 N22 H06 CONECT N07 3 C06 C08 HN07 CONECT C08 3 N07 C09 C18 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 CL11 C12 CONECT CL11 1 C10 CONECT C12 3 C10 S13 C17 CONECT S13 4 C12 N14 O15 O16 CONECT N14 3 S13 HN14 HN1A CONECT O15 1 S13 CONECT O16 1 S13 CONECT C17 3 C12 C18 H17 CONECT C18 3 C08 C17 S19 CONECT S19 4 C18 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 C06 S19 HN22 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT HN07 1 N07 CONECT H09 1 C09 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H17 1 C17 CONECT HN22 1 N22 END HET B4D 36 HETNAM B4D (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-di HETNAM 2 B4D hydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxi HETNAM 3 B4D de FORMUL B4D C11 H14 Cl1 N3 O4 S3 RESIDUE B4F 78 CONECT O1 1 C1 CONECT C1 3 O1 N1 N2 CONECT N1 3 C1 C3 H1 CONECT N2 3 C1 C2 H2 CONECT C2 4 N2 C3 C5 H3 CONECT C3 4 N1 C2 C4 H4 CONECT C4 4 C3 S1 H5 H6 CONECT S1 2 C4 C5 CONECT C5 4 C2 S1 C6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 3 C9 O2 N3 CONECT O2 1 C10 CONECT N3 3 C10 C11 H16 CONECT C11 4 N3 C12 H17 H18 CONECT C12 4 C11 N4 H19 H20 CONECT N4 3 C12 C13 H21 CONECT C13 3 N4 O3 C14 CONECT O3 1 C13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C19 H22 CONECT C16 3 C14 C17 H23 CONECT C17 3 C16 C18 H24 CONECT C18 3 C17 C19 C21 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 2 C20 H25 CONECT O5 1 C20 CONECT C21 3 C18 C22 C29 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C24 O6 C26 CONECT O6 2 C25 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C22 C26 O7 CONECT O7 2 C27 C28 CONECT C28 3 O7 C29 C30 CONECT C29 3 C21 C28 C33 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 O8 C32 CONECT O8 1 C31 CONECT C32 3 C31 C33 H31 CONECT C33 3 C29 C32 H32 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N3 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 N4 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 O4 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 O6 CONECT H29 1 C26 CONECT H30 1 C30 CONECT H31 1 C32 CONECT H32 1 C33 END HET B4F 78 HETNAM B4F biotin-4-fluorescein FORMUL B4F C33 H32 N4 O8 S1 RESIDUE B4G 66 CONECT O1 2 C1A H1 CONECT O2 2 C2A H2 CONECT O3 2 C3A H3 CONECT O4 2 CJ1 C4A CONECT O5 2 C1A C5A CONECT CJ1 4 O4 CJ2 OJ5 HJ1 CONECT CJ2 4 CJ1 CJ3 OJ2 HJ2 CONECT CJ3 4 CJ2 CJ4 OJ3 HJ3 CONECT CJ4 4 CJ3 CJ5 OJ4 HJ4 CONECT CJ5 4 CJ4 CJ6 OJ5 HJ5 CONECT CJ6 4 CJ5 OJ6 HJ61 HJ62 CONECT OJ5 2 CJ1 CJ5 CONECT OJ2 2 CJ2 HA CONECT OJ3 2 CJ3 HB CONECT OJ4 2 CJ4 CQ1 CONECT OJ6 2 CJ6 HJ6 CONECT CQ1 4 OJ4 CQ2 OQ5 HQ1 CONECT CQ2 4 CQ1 CQ3 OQ2 HQ2 CONECT CQ3 4 CQ2 CQ4 OQ3 HQ3 CONECT CQ4 4 CQ3 CQ5 OQ4 HQ4 CONECT CQ5 4 CQ4 CQ6 OQ5 HQ5 CONECT CQ6 4 CQ5 OQ6 HQ61 HQ62 CONECT OQ5 2 CQ1 CQ5 CONECT OQ2 2 CQ2 HC CONECT OQ3 2 CQ3 HD CONECT OQ4 2 CQ4 HE CONECT OQ6 2 CQ6 HQ6 CONECT C1A 4 O1 O5 C2A H1A CONECT C2A 4 O2 C1A C3A H2A CONECT C3A 4 O3 C2A C4A H3A CONECT C4A 4 O4 C3A C5A H4A CONECT C5A 4 O5 C4A C6A H5A CONECT C6A 4 C5A O6 HC6A H6A1 CONECT O6 2 C6A H6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 CONECT HJ3 1 CJ3 CONECT HJ4 1 CJ4 CONECT HJ5 1 CJ5 CONECT HJ61 1 CJ6 CONECT HJ62 1 CJ6 CONECT HA 1 OJ2 CONECT HB 1 OJ3 CONECT HJ6 1 OJ6 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ5 1 CQ5 CONECT HQ61 1 CQ6 CONECT HQ62 1 CQ6 CONECT HC 1 OQ2 CONECT HD 1 OQ3 CONECT HE 1 OQ4 CONECT HQ6 1 OQ6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT HC6A 1 C6A CONECT H6A1 1 C6A CONECT H6 1 O6 END HET B4G 66 HETSYN B4G BETA-1,4-GALACTOTRIOSIDE HETNAM B4G GALACTOTRIOSE FORMUL B4G C18 H32 O16 RESIDUE B4M 5 CONECT C1 4 BR2 BR1 BR3 H1 CONECT BR2 1 C1 CONECT BR1 1 C1 CONECT BR3 1 C1 CONECT H1 1 C1 END HET B4M 5 HETSYN B4M Bromoform HETNAM B4M tris(bromanyl)methane FORMUL B4M C1 H1 Br3 RESIDUE B4N 32 CONECT CAG 3 CAK CAQ HAG CONECT CAK 3 CAG CAS HAK CONECT CAS 3 CAK NAU CAL CONECT NAU 3 CAS OAD OAA CONECT OAD 1 NAU CONECT OAA 1 NAU CONECT CAL 3 CAS CAH HAL CONECT CAH 3 CAL CAQ HAH CONECT CAQ 3 CAG CAH OAO CONECT OAO 2 CAQ PAW CONECT PAW 4 OAO OAF OAC OAP CONECT OAF 2 PAW HOAF CONECT OAC 1 PAW CONECT OAP 2 PAW CAR CONECT CAR 3 OAP CAI CAJ CONECT CAI 3 CAR CAM HAI CONECT CAM 3 CAI CAT HAM CONECT CAT 3 CAM NAV CAN CONECT NAV 3 CAT OAE OAB CONECT OAE 1 NAV CONECT OAB 1 NAV CONECT CAN 3 CAT CAJ HAN CONECT CAJ 3 CAR CAN HAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAH 1 CAH xxCONECT HOAF 1 OAF CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAJ 1 CAJ END HET B4N 32 HETNAM B4N bis(4-nitrophenyl) hydrogen phosphate FORMUL B4N C12 H9 N2 O8 P1 RESIDUE B4P 81 CONECT PA 4 O1A O2A O3A O5E CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O5F CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O5E 2 PA C5E CONECT C5E 4 O5E C4E H51A H52A CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3A CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2A CONECT C1E 4 O4E C2E N9A H1E CONECT N9A 3 C1E C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5F 2 PD C5F CONECT C5F 4 O5F C4F H51B H52B CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3B CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2B CONECT C1F 4 O4F C2F N9B H1F CONECT N9B 3 C1F C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H61B H62B CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOD2 1 O2D CONECT H51A 1 C5E CONECT H52A 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3A 1 O3E CONECT H2E 1 C2E CONECT HO2A 1 O2E CONECT H1E 1 C1E CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51B 1 C5F CONECT H52B 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3B 1 O3F CONECT H2F 1 C2F CONECT HO2B 1 O2F CONECT H1F 1 C1F CONECT H8B 1 C8B CONECT H61B 1 N6B CONECT H62B 1 N6B CONECT H2B 1 C2B END HET B4P 81 HETNAM B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE FORMUL B4P C20 H28 N10 O19 P4 RESIDUE B4W 41 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N19 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N20 N21 CONECT C08 3 C09 N19 N20 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 O23 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT C15 4 C16 C18 N21 H15 CONECT C16 4 C15 N22 H161 H162 CONECT C17 4 C18 N22 H171 H172 CONECT C18 4 C15 C17 H181 H182 CONECT N19 2 C05 C08 CONECT N20 2 C07 C08 CONECT N21 3 C07 C15 H21 CONECT N22 3 C16 C17 H22 CONECT O23 2 C10 H23 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H21 1 N21 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H23 1 O23 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 N22 CONECT H171 1 C17 CONECT H172 1 C17 END HET B4W 41 HETNAM B4W 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL FORMUL B4W C18 H18 N4 O1 RESIDUE B50 74 CONECT CAA 4 NBI HAA HAAA HAAB CONECT OAB 1 CBA CONECT OAC 2 CAP HOAC CONECT OAD 2 CBH HOAD CONECT CLAE 1 CBB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAJ HAH CONECT CAI 3 CAG CBD HAI CONECT CAJ 3 CAH CBD HAJ CONECT CAK 3 CAM CBB HAK CONECT CAL 3 CAN CBB HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CAL CBC HAN CONECT CAO 3 CBE NBK HAO CONECT CAP 4 OAC CBH HAP HAPA CONECT CAQ 4 CAR CAT HAQ HAQA CONECT CAR 4 CAQ NAZ HAR HARA CONECT CAS 4 CAY CBH HAS HASA CONECT CAT 4 CAQ NBJ HAT HATA CONECT CAU 4 CAW NBI HAU HAUA CONECT CAV 4 CAX NBI HAV HAVA CONECT CAW 4 CAU NBJ HAW HAWA CONECT CAX 4 CAV NBJ HAX HAXA CONECT CAY 4 CAS NBK HAY HAYA CONECT NAZ 3 CAR CBA HNAZ CONECT CBA 3 OAB NAZ CBG CONECT CBB 3CLAE CAK CAL CONECT CBC 3 CAM CAN CBE CONECT CBD 3 CAI CAJ CBF CONECT CBE 3 CAO CBC CBF CONECT CBF 3 CBD CBE CBG CONECT CBG 3 CBA CBF NBK CONECT CBH 4 OAD CAP CAS HBH CONECT NBI 3 CAA CAU CAV CONECT NBJ 3 CAT CAW CAX CONECT NBK 3 CAO CAY CBG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HNAZ 1 NAZ CONECT HBH 1 CBH END HET B50 74 HETNAM B50 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4- HETNAM 2 B50 methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carb HETNAM 3 B50 oxamide FORMUL B50 C29 H37 Cl1 N4 O3 RESIDUE B51 8 CONECT S1 3 FE1 FE2 NI1 CONECT FE1 3 S1 S2 S3 CONECT S2 3 FE1 FE3 NI1 CONECT S3 3 FE1 FE2 FE3 CONECT FE2 3 S1 S3 S4 CONECT FE3 3 S2 S3 S4 CONECT S4 3 FE2 FE3 NI1 CONECT NI1 3 S1 S2 S4 END HET B51 8 HETNAM B51 NICKEL/IRON/SULFUR CLUSTER FORMUL B51 Fe3 Ni1 S4 RESIDUE B52 30 CONECT C2 3 C1 N4 N1 CONECT C3 3 N1 N6 N2 CONECT C4 3 C1 O4 N2 CONECT C1 3 C2 C4 C12 CONECT O18 2 C17 H11 CONECT C17 3 O18 O19 C15 CONECT O19 1 C17 CONECT C15 4 C17 C16 C11 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C11 3 C15 C12 N3 CONECT C12 3 C1 C11 O13 CONECT O13 1 C12 CONECT N3 2 C11 N4 CONECT N4 3 C2 N3 C14 CONECT C14 4 N4 H14 H14A H14B CONECT O4 1 C4 CONECT N1 2 C2 C3 CONECT N6 3 C3 HN6 HN6A CONECT N2 3 C3 C4 HN2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN2 1 N2 CONECT H11 1 O18 END HET B52 30 HETNAM B52 (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy HETNAM 2 B52 rimido[4,5-c]pyridazin-3-yl)propanoic acid FORMUL B52 C10 H11 N5 O4 RESIDUE B53 16 CONECT O10 1 N9 CONECT N9 2 O10 C4 CONECT C4 3 N9 C1 C7 CONECT C1 3 C4 O2 N3 CONECT O2 1 C1 CONECT C7 3 C4 N12 N6 CONECT N12 3 C7 HN12 HN1A CONECT N6 2 C7 C5 CONECT C5 3 N6 N8 N3 CONECT N8 3 C5 HN8 HN8A CONECT N3 3 C1 C5 H5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H5 1 N3 END HET B53 16 HETNAM B53 2,6-diamino-5-nitrosopyrimidin-4(3H)-one FORMUL B53 C4 H5 N5 O2 RESIDUE B54 39 CONECT O22 2 C21 HO22 CONECT C21 3 O22 O23 C18 CONECT O23 1 C21 CONECT C18 3 C21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C20 C16 O14 CONECT O14 2 C15 C13 CONECT C13 4 O14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 N10 H11 H11A CONECT N10 3 C11 C4 HN10 CONECT C4 3 N10 C5 N1 CONECT C5 3 C4 N9 C2 CONECT N9 2 C5 O24 CONECT O24 1 N9 CONECT C2 3 C5 O8 N2 CONECT O8 1 C2 CONECT N2 3 C2 C1 H15 CONECT C1 3 N2 N1 N7 CONECT N1 2 C4 C1 CONECT N7 3 C1 HN7 HN7A CONECT HO22 1 O22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H15 1 N2 END HET B54 39 HETNAM B54 4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-y HETNAM 2 B54 l)amino]propoxy}benzoic acid FORMUL B54 C14 H15 N5 O5 RESIDUE B55 17 CONECT O1 1 C5 CONECT C5 3 O1 C2 N4 CONECT C2 3 C5 N1 C3 CONECT N1 2 C2 C1 CONECT N4 3 C5 C4 HN4 CONECT C4 3 N4 N3 N2 CONECT N3 3 C4 HN3 HN3A CONECT N2 2 C4 C3 CONECT C3 3 C2 N2 N5 CONECT N5 3 C3 C1 HN5 CONECT C1 3 N1 N5 S1 CONECT S1 2 C1 HS1 CONECT HN4 1 N4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HS1 1 S1 END HET B55 17 HETSYN B55 2-amino-8-mercapto-1H-purin-6(9H)-one HETNAM B55 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one FORMUL B55 C5 H5 N5 O1 S1 RESIDUE B56 25 CONECT O9 1 C8 CONECT C8 3 O9 N7 C10 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 N6 N4 CONECT N6 3 C5 HN6 HN6A CONECT N4 2 C5 C3 CONECT C10 3 C8 C3 N11 CONECT C3 3 N4 C10 N1 CONECT N1 3 C3 C2 C16 CONECT C2 4 N1 H2 H2A H2B CONECT C16 4 N1 C12 H16 H9 CONECT N11 2 C10 C12 CONECT C12 3 C16 N11 C13 CONECT C13 3 C12 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 HO14 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H16 1 C16 CONECT HO14 1 O14 CONECT H9 1 C16 END HET B56 25 HETNAM B56 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-ca HETNAM 2 B56 rboxylic acid FORMUL B56 C8 H9 N5 O3 RESIDUE B57 17 CONECT O7 1 C1 CONECT C1 3 O7 C6 N2 CONECT C6 3 C1 N8 C5 CONECT N8 3 C6 O10 O9 CONECT O10 1 N8 CONECT O9 1 N8 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N11 N4 CONECT N11 3 C3 HN11 HN1A CONECT N4 2 C3 C5 CONECT C5 3 C6 N4 N12 CONECT N12 3 C5 HN12 HN1B CONECT HN2 1 N2 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 END HET B57 17 HETNAM B57 2,6-diamino-5-nitropyrimidin-4(3H)-one FORMUL B57 C4 H5 N5 O3 RESIDUE B58 17 CONECT N10 3 C6 HN10 HN1A CONECT C6 3 N10 N1 C5 CONECT N1 2 C6 N2 CONECT N2 2 N1 C3 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 C3 CONECT C3 3 N2 C4 N11 CONECT N11 3 C3 HN11 HN1B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT HN1B 1 N11 END HET B58 17 HETNAM B58 1H-imidazo[4,5-d]pyridazine-4,7-diamine FORMUL B58 C5 H6 N6 RESIDUE B59 25 CONECT O17 1 C1 CONECT C1 3 O17 N2 C6 CONECT N2 3 C1 C16 C3 CONECT C16 4 N2 H16 H16A H16B CONECT C6 3 C1 C5 N7 CONECT C5 3 C6 N4 N10 CONECT N4 3 C5 C14 C3 CONECT C14 4 N4 H14 H14A H14B CONECT C3 3 N2 N4 O15 CONECT O15 1 C3 CONECT N7 2 C6 C8 CONECT C8 3 N7 C11 C9 CONECT C11 3 C8 O12 H11 CONECT O12 1 C11 CONECT C9 3 C8 O13 N10 CONECT O13 1 C9 CONECT N10 3 C5 C9 HN10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H11 1 C11 CONECT HN10 1 N10 END HET B59 25 HETNAM B59 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridin HETNAM 2 B59 e-6-carbaldehyde FORMUL B59 C9 H8 N4 O4 RESIDUE B5A 33 CONECT CAF 4 CAD CAP H1 H2 CONECT CAD 4 CAF NAL H3 H4 CONECT NAL 3 CAD CAE H5 CONECT CAE 4 NAL CAG H7 H8 CONECT CAG 4 CAE CAP H9 H10 CONECT CAP 4 CAF CAG CAH H11 CONECT CAH 4 CAP NAQ H12 H13 CONECT NAQ 3 CAH NAK C4 CONECT NAK 2 NAQ CAC CONECT CAC 3 NAK C5 H14 CONECT C5 3 CAC C4 C6 CONECT C4 3 NAQ C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H15 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAA CONECT NAA 3 C6 H16 H17 CONECT H1 1 CAF CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 NAL CONECT H7 1 CAE CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAP CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 CAC CONECT H15 1 C2 CONECT H16 1 NAA CONECT H17 1 NAA END HET B5A 33 HETNAM B5A 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4- HETNAM 2 B5A amine FORMUL B5A C11 H16 N6 RESIDUE B5D 23 CONECT C1 3 C2 N2 C5 CONECT N1 3 S1 C8 HN1 CONECT O1 1 S1 CONECT S1 4 N1 O1 C2 O2 CONECT CL1 1 C4 CONECT C2 3 C1 S1 C3 CONECT N2 3 C1 C8 HN2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL1 C3 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 4 C8 H7 H7A H7B CONECT C8 4 N1 N2 C7 H8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 END HET B5D 23 HETNAM B5D (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadi HETNAM 2 B5D azine 1,1-dioxide FORMUL B5D C8 H9 Cl1 N2 O2 S1 RESIDUE B5F 52 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 P2 CONECT P2 4 O2 O21 O22 O23 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 P6 CONECT P6 4 O6 O61 O62 O63 CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O31 O32 O33 CONECT O31 2 P3' HO31 CONECT O32 1 P3' CONECT O33 2 P3' HO33 CONECT C4' 3 C3' C5' H4' CONECT O41 2 P4 HO41 CONECT O42 1 P4 CONECT O43 2 P4 HO43 CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' P5' CONECT P5' 4 O5' O51 O52 O53 CONECT O51 1 P5' CONECT O52 2 P5' HO52 CONECT O53 2 P5' HO53 CONECT C6' 3 C1' C5' H6' CONECT O61 2 P6 HO61 CONECT O62 2 P6 HO62 CONECT O63 1 P6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2' 1 C2' xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 xxCONECT HO31 1 O31 xxCONECT HO33 1 O33 CONECT H4' 1 C4' xxCONECT HO41 1 O41 xxCONECT HO43 1 O43 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 CONECT H6' 1 C6' xxCONECT HO61 1 O61 xxCONECT HO62 1 O62 END HET B5F 52 HETNAM B5F BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE FORMUL B5F C12 H15 O20 P5 RESIDUE B5P 55 CONECT C1 4 C2 H11 H21 H31 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H13 H23 H33 CONECT C4 4 C2 C5 H14 H24 CONECT C5 4 C4 N1 H15 H25 CONECT C6 3 C7 N1 O1 CONECT C7 3 C6 C8 C12 CONECT N1 3 C5 C6 C11 CONECT N2 3 C8 C9 C11 CONECT O1 1 C6 CONECT C8 3 C7 N2 O2 CONECT O2 2 C8 H12 CONECT N3 2 C10 C11 CONECT C9 3 N2 C10 H9 CONECT C10 3 N3 C9 H10 CONECT C11 3 N1 N2 N3 CONECT C12 3 C7 N4 N5 CONECT C13 3 C14 C19 S1 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 H15A CONECT O6 1 S2 CONECT S2 4 O6 O5 C18 N6 CONECT O5 1 S2 CONECT C18 4 S2 H118 H218 H318 CONECT N6 3 S2 C17 HN6 CONECT C17 3 N6 C19 C16 CONECT C19 3 C13 C17 H19 CONECT S1 4 C13 O4 O3 N4 CONECT O4 1 S1 CONECT O3 1 S1 CONECT N4 2 C12 S1 CONECT C16 3 C15 C17 H16 CONECT N5 3 C12 C14 H22 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H31 1 C1 CONECT H2 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H33 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H12 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15A 1 C15 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H22 1 N5 END HET B5P 55 HETNAM B5P N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimid HETNAM 2 B5P azo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothi HETNAM 3 B5P adiazin-7-yl}methanesulfonamide FORMUL B5P C19 H22 N6 O6 S2 RESIDUE B5R 41 CONECT C21 3 C20 C16 H21 CONECT C20 3 C21 F20 C19 CONECT F20 1 C20 CONECT C19 3 C20 CL19 C18 CONECT CL19 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H13 H13A CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F1 F3 CONECT F2 1 C7 CONECT F1 1 C7 CONECT F3 1 C7 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET B5R 41 HETNAM B5R (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluo HETNAM 2 B5R romethyl)phenyl]-2-hydroxy-2-methylpropanamide FORMUL B5R C18 H13 Cl1 F4 N2 O3 RESIDUE B5U 69 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 H81C H82C H83C CONECT C9 3 C5 C10 N14 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N18 CONECT C13 3 C12 N14 C15 CONECT N14 2 C9 C13 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H171 H172 CONECT N18 3 C12 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C35 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT C35 4 N32 H351 H352 H353 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H10 1 C10 CONECT H18 1 N18 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET B5U 69 HETNAM B5U 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl HETNAM 2 B5U )propoxy]phenyl]amino]pyrazine-2-carboxamide FORMUL B5U C27 H34 N6 O2 RESIDUE B60 22 CONECT O2 1 C1 CONECT C1 3 O2 C4 N3 CONECT C4 3 C1 C7 N9 CONECT C7 3 C4 N6 N12 CONECT N6 2 C7 C5 CONECT C5 3 N6 N8 N3 CONECT N8 3 C5 HN8 HN8A CONECT N3 3 C1 C5 H8 CONECT N9 2 C4 C10 CONECT C10 3 N9 C11 H10 CONECT C11 4 C10 N12 H11 H9 CONECT N12 3 C7 C11 C13 CONECT C13 4 N12 H13 H13A H13B CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 N3 CONECT H9 1 C11 END HET B60 22 HETNAM B60 2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one FORMUL B60 C7 H9 N5 O1 RESIDUE B61 35 CONECT O2 1 C1 CONECT C1 3 O2 C4 N3 CONECT C4 3 C1 C7 N9 CONECT C7 3 C4 N6 N12 CONECT N6 2 C7 C5 CONECT C5 3 N6 N8 N3 CONECT N8 3 C5 HN8 HN8A CONECT N3 3 C1 C5 H16 CONECT N9 2 C4 C10 CONECT C10 3 N9 C17 C11 CONECT C17 4 C10 C23 H17 H17A CONECT C23 4 C17 O24 C25 C26 CONECT O24 2 C23 HO24 CONECT C25 4 C23 H25 H25A H25B CONECT C26 4 C23 H26 H26A H26B CONECT C11 4 C10 N12 H11 H171 CONECT N12 3 C7 C11 C13 CONECT C13 4 N12 H13 H13A H13B CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO24 1 O24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 N3 CONECT H171 1 C11 END HET B61 35 HETNAM B61 2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihyd HETNAM 2 B61 ropteridin-4(3H)-one FORMUL B61 C11 H17 N5 O2 RESIDUE B62 24 CONECT O12 1 C1 CONECT C1 3 O12 N2 C6 CONECT N2 3 C1 C3 HN2 CONECT C6 3 C1 N7 C5 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C11 C9 H8 CONECT C11 4 C8 H11 H11A H11B CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C5 HN10 CONECT C5 3 C6 N10 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 HN13 HN1A CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT HN1A 1 N13 END HET B62 24 HETNAM B62 (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)- HETNAM 2 B62 one FORMUL B62 C7 H11 N5 O1 RESIDUE B63 40 CONECT O3 1 C15 CONECT C15 3 O3 O2 C12 CONECT O2 2 C15 HO2 CONECT C12 3 C15 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 N6 CONECT N6 3 C9 C2 HN6 CONECT C2 4 N6 C1 H2 H2A CONECT C1 4 C2 C3 H1 H1A CONECT C3 3 C1 C4 N1 CONECT C4 4 C3 N2 H4 H16 CONECT N2 3 C4 C5 H141 CONECT C5 3 N2 N5 C6 CONECT N5 2 C5 C8 CONECT C8 3 N5 N4 N3 CONECT N4 3 C8 HN4 HN4A CONECT N3 3 C8 C7 H15 CONECT C7 3 N3 O1 C6 CONECT O1 1 C7 CONECT C6 3 C5 C7 N1 CONECT N1 2 C3 C6 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H4 1 C4 CONECT H141 1 N2 CONECT H15 1 N3 CONECT H16 1 C4 END HET B63 40 HETNAM B63 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)et HETNAM 2 B63 hyl]amino}benzoic acid FORMUL B63 C15 H16 N6 O3 RESIDUE B64 33 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CS1 H3 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O7 1 CS1 CONECT N8 3 C9 CS1 HN8 CONECT C9 3 N8 C10 C13 CONECT C10 3 C9 S11 C14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C18 CONECT C13 3 C9 C12 H13 CONECT C14 3 C10 O15 O17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H16 H16A H16B CONECT O17 1 C14 CONECT C18 3 C12 C19 S22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 S22 H21 CONECT S22 2 C18 C21 CONECT CS1 3 C3 O7 N8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HN8 1 N8 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET B64 33 HETSYN B64 (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino HETSYN 2 B64 }-4-oxobut-2-enoic acid HETNAM B64 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}- HETNAM 2 B64 4-oxo-2-butenoic acid FORMUL B64 C14 H11 N1 O5 S2 RESIDUE B65 44 CONECT CAL 3 CAH CAU HAL CONECT CAH 3 CAL CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAM HAI CONECT CAM 3 CAI CAU HAM CONECT CAU 3 CAL CAM OAS CONECT OAS 2 CAU CAV CONECT CAV 3 OAS CAO CAN CONECT CAO 3 CAV CAT HAO CONECT CAN 3 CAV CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAO CAK CAQ CONECT CAQ 4 CAT CAP HAQ HAQA CONECT CAP 4 CAQ CAR HAP HAPA CONECT CAR 4 CAP CAW HAR HARA CONECT CAW 4 CAR PAX SAY HAW CONECT PAX 4 CAW OAB OAC OAA CONECT OAB 2 PAX HAB CONECT OAC 2 PAX HAC CONECT OAA 1 PAX CONECT SAY 4 CAW OAF OAE OAD CONECT OAF 1 SAY CONECT OAE 1 SAY CONECT OAD 2 SAY HAD CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAW 1 CAW xxCONECT HAB 1 OAB xxCONECT HAC 1 OAC CONECT HAD 1 OAD END HET B65 44 HETSYN B65 BPH-652 HETNAM B65 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic a HETNAM 2 B65 cid FORMUL B65 C16 H19 O7 P1 S1 RESIDUE B66 45 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C21 H18 CONECT C21 3 C18 N19 C20 CONECT N19 3 C21 O20 O19 CONECT O20 1 N19 CONECT O19 1 N19 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C16 H19 CONECT C16 3 C17 C19 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H13 H13A CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C10 4 C11 O10 N9 H15 CONECT O10 2 C10 H16 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F3 F1 CONECT F2 1 C7 CONECT F3 1 C7 CONECT F1 1 C7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H15 1 C10 CONECT H16 1 O10 END HET B66 45 HETNAM B66 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)pr HETNAM 2 B66 opyl]amino}-2-(trifluoromethyl)benzonitrile FORMUL B66 C18 H16 F3 N3 O5 RESIDUE B67 42 CONECT F1 1 C7 CONECT C7 4 F1 F2 F3 C4 CONECT F2 1 C7 CONECT F3 1 C7 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 N8 C2 CONECT N8 3 C3 O2 O1 CONECT O2 1 N8 CONECT O1 1 N8 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N9 CONECT N9 3 C6 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 C12 C13 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C16 CONECT C16 3 O14 C17 C21 CONECT C17 3 C16 F17 C18 CONECT F17 1 C17 CONECT C18 3 C17 F18 C19 CONECT F18 1 C18 CONECT C19 3 C18 F19 C20 CONECT F19 1 C19 CONECT C20 3 C19 F20 C21 CONECT F20 1 C20 CONECT C21 3 C16 C20 F21 CONECT F21 1 C21 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET B67 42 HETNAM B67 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)p HETNAM 2 B67 henyl]-3-(pentafluorophenoxy)propanamide FORMUL B67 C17 H10 F8 N2 O5 RESIDUE B68 49 CONECT C24 4 C23 H24 H24A H24B CONECT C23 3 C24 O23 N22 CONECT O23 1 C23 CONECT N22 3 C23 C19 HN22 CONECT C19 3 N22 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H13 H13A CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N8 C4 CONECT N8 3 C3 O1 O2 CONECT O1 1 N8 CONECT O2 1 N8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F1 F3 CONECT F2 1 C7 CONECT F1 1 C7 CONECT F3 1 C7 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET B68 49 HETNAM B68 (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4 HETNAM 2 B68 -nitro-3-(trifluoromethyl)phenyl]propanamide FORMUL B68 C19 H18 F3 N3 O6 RESIDUE B69 55 CONECT CAA 4 CAP HAA HAAA HAAB CONECT CAP 4 CAA CAQ HAP HAPA CONECT CAQ 4 CAP CAS HAQ HAQA CONECT CAS 4 CAQ CAV HAS HASA CONECT CAV 3 CAS CAI CAH CONECT CAI 3 CAV CAM HAI CONECT CAM 3 CAI CAX HAM CONECT CAH 3 CAV CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAX 3 CAM CAL CAY CONECT CAY 3 CAX CAO CAN CONECT CAO 3 CAY CAK HAO CONECT CAK 3 CAO CAW HAK CONECT CAN 3 CAY CAJ HAN CONECT CAJ 3 CAN CAW HAJ CONECT CAW 3 CAK CAJ CAT CONECT CAT 4 CAW CAR HAT HATA CONECT CAR 4 CAT CAU HAR HARA CONECT CAU 4 CAR CAZ HAU HAUA CONECT CAZ 4 CAU PBA SBB HAZ CONECT PBA 4 CAZ OAC OAD OAB CONECT OAC 2 PBA KOAC CONECT OAD 2 PBA KOAD CONECT OAB 1 PBA CONECT SBB 4 CAZ OAG OAF OAE CONECT OAG 1 SBB CONECT OAF 1 SBB CONECT OAE 2 SBB KOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAZ 1 CAZ CONECT KOAC 1 OAC CONECT KOAD 1 OAD CONECT KOAE 1 OAE END HET B69 55 HETNAM B69 tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphona HETNAM 2 B69 tobutane-1-sulfonate FORMUL B69 C20 H24 K3 O6 P1 S1 RESIDUE B6A 47 CONECT CAM 4 CAK CAX H1 H2 CONECT CAK 4 CAM NAQ H3 H4 CONECT NAQ 3 CAK CAL H5 CONECT CAL 4 NAQ CAN H7 H8 CONECT CAN 4 CAL CAX H9 H10 CONECT CAX 4 CAM CAN CAO H11 CONECT CAO 4 CAX NAY H12 H13 CONECT NAY 3 CAO CAW CAU CONECT CAW 3 NAY CAJ CAV CONECT CAJ 3 CAW CAT H14 CONECT CAU 3 NAY NAA NAP CONECT NAA 3 CAU H15 H16 CONECT NAP 2 CAU CAV CONECT CAV 3 CAW NAP CAI CONECT CAI 3 CAV CAH H17 CONECT CAH 3 CAI CAT H18 CONECT CAT 3 CAJ CAH CAR CONECT CAR 3 CAT OAB CAS CONECT OAB 1 CAR CONECT CAS 3 CAR CAF CAG CONECT CAF 3 CAS CAD H19 CONECT CAD 3 CAF CAC H20 CONECT CAC 3 CAD CAE H21 CONECT CAE 3 CAC CAG H22 CONECT CAG 3 CAS CAE H23 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 NAQ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAX CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAJ CONECT H15 1 NAA CONECT H16 1 NAA CONECT H17 1 CAI CONECT H18 1 CAH CONECT H19 1 CAF CONECT H20 1 CAD CONECT H21 1 CAC CONECT H22 1 CAE CONECT H23 1 CAG END HET B6A 47 HETNAM B6A [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl] HETNAM 2 B6A (phenyl)methanone FORMUL B6A C20 H22 N4 O1 RESIDUE B6D 35 CONECT C1 4 C2 O5 H1 O51 CONECT N2 3 C7 C2 HN2 CONECT C3 4 C4 C2 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C10 H9 H9A H9B CONECT C2 4 C1 N2 C3 H2 CONECT O7 1 C7 CONECT N4 3 C4 C10 HN4 CONECT C10 3 C9 N4 O10 CONECT O10 1 C10 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT O51 2 C1 H18 CONECT HO3 1 O3 CONECT H18 1 O51 END HET B6D 35 HETSYN B6D 2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose, ba HETSYN 2 B6D cillosamine HETNAM B6D 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranos HETNAM 2 B6D e FORMUL B6D C10 H18 N2 O5 RESIDUE B6F 80 CONECT C1 4 C12 N31 H1 H2 CONECT N1 3 C3 C5 H3 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H4 CONECT N2 3 C3 C4 H5 CONECT C3 3 N1 N2 O3 CONECT N3 3 C16 C17 H6 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H7 CONECT C5 4 N1 C4 C6 H8 CONECT C6 4 S1 C5 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 3 C10 O11 N31 CONECT O11 1 C11 CONECT C12 4 C1 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 3 N3 C15 O16 CONECT O16 1 C16 CONECT C17 4 N3 C18 H27 H28 CONECT C18 4 C17 C19 H29 H30 CONECT C19 4 C18 C20 H31 H32 CONECT C20 4 C19 C21 H33 H34 CONECT C21 4 C20 C22 H35 H36 CONECT C22 3 C21 O22 C23 CONECT O22 1 C22 CONECT C23 4 FE C22 C24 C27 CONECT C24 3 FE C23 C25 CONECT C25 3 FE C24 C26 CONECT C26 3 FE C25 C27 CONECT C27 3 FE C23 C26 CONECT C28 4 FE C29 C32 H37 CONECT C29 3 FE C28 C30 CONECT C30 3 FE C29 C31 CONECT C31 3 FE C30 C32 CONECT N31 3 C1 C11 H38 CONECT C32 3 FE C28 C31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 C2 CONECT H5 1 N2 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C20 CONECT H34 1 C20 CONECT H35 1 C21 CONECT H36 1 C21 CONECT H37 1 C28 CONECT H38 1 N31 END HET B6F 80 HETNAM B6F [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[ HETNAM 2 B6F (6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pe HETNAM 3 B6F ntanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl] HETNAM 4 B6F iron FORMUL B6F C32 H38 Fe1 N4 O4 S1 RESIDUE B6P 91 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C11 CONECT PA 4 O1A O2A O3A O51 CONECT PB 4 O1B O2B O3A O3B CONECT PD 4 O1D O2D O3D O3G CONECT PE 4 O1E O2E O3D O3E CONECT PG 4 O1G O2G O3B O3G CONECT PZ 4 O1Z O2Z O3E O52 CONECT C11 4 N9 C21 O41 H11 CONECT C12 4 C22 O42 N9Y H12 CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1D 2 PD HO1D CONECT O1E 1 PE CONECT O1G 2 PG HO1G CONECT N1Y 2 C2Y C6Y CONECT O1Z 2 PZ HO1Z CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2D 1 PD CONECT O2E 2 PE HO2E CONECT O2G 1 PG CONECT C2Y 3 N1Y N3Y H2Y CONECT O2Z 1 PZ CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3D 2 PD PE CONECT O3E 2 PE PZ CONECT O3G 2 PD PG CONECT N3Y 2 C2Y C4Y CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C11 C41 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C12 C42 CONECT C4Y 3 N3Y C5Y N9Y CONECT C51 4 C41 O51 H51 H51A CONECT O51 2 PA C51 CONECT C52 4 C42 O52 H52 H52A CONECT O52 2 PZ C52 CONECT C5Y 3 C4Y C6Y N7Y CONECT C6Y 3 N1Y C5Y N6Y CONECT N6Y 3 C6Y HN6Y HN6B CONECT N7Y 2 C5Y C8Y CONECT C8Y 3 N7Y N9Y H8Y CONECT N9Y 3 C12 C4Y C8Y CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 xxCONECT HO1A 1 O1A xxCONECT HO1D 1 O1D xxCONECT HO1G 1 O1G xxCONECT HO1Z 1 O1Z CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 xxCONECT HO2B 1 O2B xxCONECT HO2E 1 O2E CONECT H2Y 1 C2Y CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HN6Y 1 N6Y CONECT HN6B 1 N6Y CONECT H8Y 1 C8Y END HET B6P 91 HETNAM B6P P1,P6-Di(adenosine-5') hexaphosphate FORMUL B6P C20 H30 N10 O25 P6 RESIDUE B6S 18 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 OXT CONECT O9 1 S8 CONECT O10 1 S8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT OXT 2 S8 HXT CONECT HXT 1 OXT END HET B6S 18 HETNAM B6S 1,3-benzothiazole-6-sulfonic acid FORMUL B6S C7 H5 N1 O3 S2 RESIDUE B70 43 CONECT CAJ 3 CAH CAT HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAJ CAK CAU CONECT CAU 3 CAT CAO CAN CONECT CAO 3 CAU CAM HAO CONECT CAM 3 CAO CAS HAM CONECT CAN 3 CAU CAL HAN CONECT CAL 3 CAN CAS HAL CONECT CAS 3 CAM CAL CAQ CONECT CAQ 4 CAS CAP HAQ HAQA CONECT CAP 4 CAQ CAR HAP HAPA CONECT CAR 4 CAP CAV HAR HARA CONECT CAV 4 CAR PAW SAX HAV CONECT PAW 4 CAV OAB OAC OAA CONECT OAB 2 PAW KOAB CONECT OAC 2 PAW KOAC CONECT OAA 1 PAW CONECT SAX 4 CAV OAF OAE OAD CONECT OAF 1 SAX CONECT OAE 2 SAX KOAE CONECT OAD 1 SAX CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAV 1 CAV CONECT KOAB 1 OAB CONECT KOAC 1 OAC CONECT KOAE 1 OAE END HET B70 43 HETNAM B70 tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1 HETNAM 2 B70 -sulfonate FORMUL B70 C16 H16 K3 O6 P1 S1 RESIDUE B71 59 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 4 CAA CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS OAV HAT1 HAT2 CONECT OAV 2 CAT CAW CONECT CAW 3 OAV CAK CAI CONECT CAK 3 CAW NAY HAK CONECT CAI 3 CAW CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH NAY HAJ CONECT NAY 3 CAK CAJ CAU CONECT CAU 4 NAY CAX HAU1 HAU2 CONECT CAX 4 CAU PBA PAZ HAX CONECT PBA 4 CAX OAF OAG OAC CONECT OAF 1 PBA CONECT OAG 2 PBA HOAG CONECT OAC 2 PBA HOAC CONECT PAZ 4 CAX OAD OAE OAB CONECT OAD 2 PAZ HOAD CONECT OAE 1 PAZ CONECT OAB 2 PAZ HOAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAX 1 CAX xxCONECT HOAG 1 OAG xxCONECT HOAC 1 OAC xxCONECT HOAD 1 OAD xxCONECT HOAB 1 OAB END HET B71 59 HETSYN B71 2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID HETNAM B71 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM FORMUL B71 C17 H32 N1 O7 P2 1+ RESIDUE B72 48 CONECT O1 2 C20 H24 CONECT C20 3 O1 O2 C19 CONECT O2 1 C20 CONECT C19 4 C20 O3 H119 H219 CONECT O3 2 C19 C1 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C17 C4 CONECT C17 4 C3 H117 H217 H317 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 H6 CONECT C18 4 C5 H118 H218 H318 CONECT C7 4 C4 C8 H17 H27 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C14 C11 CONECT C14 4 C12 C16 C15 H14 CONECT C16 4 C14 H116 H216 H316 CONECT C15 4 C14 H115 H215 H315 CONECT C11 3 C12 O4 C10 CONECT O4 2 C11 HO4 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H2 1 C2 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT H6 1 C6 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H315 1 C15 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H24 1 O1 END HET B72 48 HETNAM B72 {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphen HETNAM 2 B72 oxy}acetic acid FORMUL B72 C20 H24 O4 RESIDUE B73 62 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 2 PAZ HOAB CONECT OAC 2 PBA HOAC CONECT OAD 2 PAZ HOAD CONECT OAE 1 PAZ CONECT OAF 1 PBA CONECT OAG 2 PBA HOAG CONECT CAH 3 CAI NAX HAH CONECT CAI 3 CAH NAY HAI CONECT CAJ 3 NAX NAY HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT NAX HAU HAUA CONECT CAV 4 CAW NAY HAV HAVA CONECT CAW 4 CAV PAZ PBA HAW CONECT NAX 3 CAH CAJ CAU CONECT NAY 3 CAI CAJ CAV CONECT PAZ 4 OAB OAD OAE CAW CONECT PBA 4 OAC OAF OAG CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA xxCONECT HOAB 1 OAB xxCONECT HOAC 1 OAC xxCONECT HOAD 1 OAD xxCONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW END HET B73 62 HETNAM B73 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium FORMUL B73 C17 H35 N2 O6 P2 1+ RESIDUE B75 60 CONECT CAX 3 CBG CBE HAX CONECT CBG 3 CAX CAT CBF CONECT CAT 3 CBG CAM HAT CONECT CAM 3 CAT CAL HAM CONECT CAL 3 CAM CAS HAL CONECT CAS 3 CAL CBF HAS CONECT CBF 3 CBG CAS CAU CONECT CAU 3 CBF CAR HAU CONECT CAR 3 CAU CBE HAR CONECT CBE 3 CAX CAR SBK CONECT SBK 4 CBE OAC OAD NAZ CONECT OAC 1 SBK CONECT OAD 1 SBK CONECT NAZ 3 SBK CBB HNAZ CONECT CBB 3 NAZ CAW CAO CONECT CAW 3 CBB CBD HAW CONECT CAO 3 CBB CAK HAO CONECT CAK 3 CAO CAQ HAK CONECT CAQ 3 CAK CBD HAQ CONECT CBD 3 CAW CAQ CBC CONECT CBC 3 CBD CAV CAP CONECT CAV 3 CBC CBA HAV CONECT CAP 3 CBC CAJ HAP CONECT CAJ 3 CAP CAN HAJ CONECT CAN 3 CAJ CBA HAN CONECT CBA 3 CAV CAN CAY CONECT CAY 4 CBA CBH HAY1 HAY2 CONECT CBH 4 CAY PBI PBJ OAE CONECT PBI 4 CBH OAF OAG OAA CONECT OAF 1 PBI CONECT OAG 2 PBI HOAG CONECT OAA 2 PBI HOAA CONECT PBJ 4 CBH OAH OAI OAB CONECT OAH 1 PBJ CONECT OAI 2 PBJ HOAI CONECT OAB 2 PBJ HOAB CONECT OAE 2 CBH HOAE CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAR 1 CAR CONECT HNAZ 1 NAZ CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAV 1 CAV CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY xxCONECT HOAG 1 OAG xxCONECT HOAA 1 OAA xxCONECT HOAI 1 OAI xxCONECT HOAB 1 OAB CONECT HOAE 1 OAE END HET B75 60 HETSYN B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3- HETSYN 2 B75 YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID) HETNAM B75 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL- HETNAM 2 B75 3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID FORMUL B75 C24 H23 N1 O9 P2 S1 RESIDUE B76 50 CONECT CAN 3 CAI CAX HAN CONECT CAI 3 CAN CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAO HAJ CONECT CAO 3 CAJ CAX HAO CONECT CAX 3 CAN CAO CAZ CONECT CAZ 3 CAX CAT CAQ CONECT CAT 3 CAZ CBA HAT CONECT CAQ 3 CAZ CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL CBA HAR CONECT CBA 3 CAT CAR CAY CONECT CAY 3 CBA CAS CAP CONECT CAS 3 CAY CAW HAS CONECT CAP 3 CAY CAK HAP CONECT CAK 3 CAP CAM HAK CONECT CAM 3 CAK CAW HAM CONECT CAW 3 CAS CAM OAV CONECT OAV 2 CAW CAU CONECT CAU 4 OAV CBB HAU1 HAU2 CONECT CBB 4 CAU PBC PBD OAC CONECT PBC 4 CBB OAD OAE OAA CONECT OAD 2 PBC HOAD CONECT OAE 1 PBC CONECT OAA 2 PBC HOAA CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 2 PBD HOAF CONECT OAG 1 PBD CONECT OAB 2 PBD HOAB CONECT OAC 2 CBB HOAC CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU xxCONECT HOAD 1 OAD xxCONECT HOAA 1 OAA xxCONECT HOAF 1 OAF xxCONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B76 50 HETNAM B76 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1- HETNAM 2 B76 DIYL]BIS(PHOSPHONIC ACID) FORMUL B76 C20 H20 O8 P2 RESIDUE B77 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O10 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C5 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O10 2 C4 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET B77 32 HETNAM B77 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine FORMUL B77 C14 H15 N1 O2 RESIDUE B78 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C5 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O10 2 C3 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET B78 32 HETNAM B78 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine FORMUL B78 C14 H15 N1 O2 RESIDUE B7C 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C9 HN4 CONECT C5 3 C6 C4 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 N4 C8 H9 H9A CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET B7C 39 HETNAM B7C 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 B7C -7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one FORMUL B7C C12 H16 N3 O7 P1 RESIDUE B7D 28 CONECT C01 4 C02 N05 N20 H01 CONECT C02 4 C01 CL03 CL04 H02 CONECT CL03 1 C02 CONECT CL04 1 C02 CONECT N05 3 C01 C06 HN05 CONECT C06 3 N05 C07 C16 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 CL09 C10 CONECT CL09 1 C08 CONECT C10 3 C08 S11 C15 CONECT S11 4 C10 N12 O13 O14 CONECT N12 3 S11 HN12 HN1A CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 H15 CONECT C16 3 C06 C15 S17 CONECT S17 4 C16 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 C01 S17 HN20 CONECT H01 1 C01 CONECT H02 1 C02 CONECT HN05 1 N05 CONECT H07 1 C07 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H15 1 C15 CONECT HN20 1 N20 END HET B7D 28 HETNAM B7D (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-b HETNAM 2 B7D enzothiadiazine-7-sulfonamide 1,1-dioxide FORMUL B7D C8 H8 Cl3 N3 O4 S2 RESIDUE B7G 45 CONECT C5 4 O5 C4 C6 H51 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H11 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C5 C3 O4 H41 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT C13 4 C12 H131 H132 H133 CONECT H51 1 C5 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET B7G 45 HETNAM B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE FORMUL B7G C13 H26 O6 RESIDUE B7M 45 CONECT O 1 C16 CONECT C16 3 O C15 HXT CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT HXT 1 C16 END HET B7M 45 HETNAM B7M (10E,12Z)-hexadeca-10,12-dienal FORMUL B7M C16 H28 O1 RESIDUE B7N 144 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT O1 2 C26 HO1 CONECT O2 2 C41 HO2 CONECT O3 2 P C43 CONECT C21 4 C22 H21 H21A H21B CONECT C22 4 C21 C18 H22 H22A CONECT C18 4 C22 C19 H18 H18A CONECT C19 4 C18 C28 H19 H19A CONECT C28 4 C19 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C42 H40 H40A CONECT C42 3 C40 O7 O9 CONECT O7 1 C42 CONECT O9 2 C42 C45 CONECT C45 4 O9 C15 H45 H45A CONECT C15 4 C45 C16 O8 H15 CONECT C16 4 C15 O10 H16 H16A CONECT O10 2 C16 P CONECT P 4 O3 O10 O4 O5 CONECT O4 1 P CONECT O5 2 P HO5 CONECT C43 4 O3 C41 C44 H43 CONECT C41 4 O2 C43 C26 H41 CONECT C26 4 O1 C41 C17 H26 CONECT C17 4 C26 O13 C20 H17 CONECT O13 2 C17 HO13 CONECT C20 4 C17 O12 C44 H20 CONECT O12 2 C20 HO12 CONECT C44 4 C43 C20 O11 H44 CONECT O11 2 C44 HO11 CONECT O8 2 C15 C27 CONECT C27 3 O8 O6 C25 CONECT O6 1 C27 CONECT C25 4 C27 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C14 H23 H23A CONECT C14 4 C23 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C4 C6 H5 H5A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 xxCONECT HO5 1 O5 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H26 1 C26 CONECT H17 1 C17 CONECT HO13 1 O13 CONECT H20 1 C20 CONECT HO12 1 O12 CONECT H44 1 C44 CONECT HO11 1 O11 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 END HET B7N 144 HETNAM B7N (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pen HETNAM 2 B7N tahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoy HETNAM 3 B7N loxy)methyl]ethyl (9Z)-octadec-9-enoate FORMUL B7N C45 H85 O13 P1 RESIDUE B80 58 CONECT O31 1 S35 CONECT S35 4 O31 O30 C20 N26 CONECT O30 1 S35 CONECT C20 4 S35 H20 H20A H20B CONECT N26 3 S35 C10 HN26 CONECT C10 3 N26 C4 C7 CONECT C4 3 C10 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C7 3 C10 C12 H7 CONECT C12 3 C7 C9 S34 CONECT C9 3 C3 C12 N23 CONECT N23 2 C9 C15 CONECT S34 4 C12 O28 O29 N24 CONECT O28 1 S34 CONECT O29 1 S34 CONECT N24 3 S34 C15 HN24 CONECT C15 3 N23 N24 C13 CONECT C13 3 C15 C14 C16 CONECT C14 3 C13 O32 C17 CONECT O32 2 C14 HO32 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 C22 N25 H18 CONECT C22 4 C18 C19 H22 H22A CONECT C19 4 C22 H19 H19A H19B CONECT C16 3 C13 O27 N25 CONECT O27 1 C16 CONECT N25 3 C18 C16 C21 CONECT C21 4 N25 C8 H21 H21A CONECT C8 3 C21 C1 C2 CONECT C1 3 C8 C5 H1 CONECT C5 3 C1 C11 H5 CONECT C2 3 C8 C6 H2 CONECT C6 3 C2 C11 H6 CONECT C11 3 C5 C6 F33 CONECT F33 1 C11 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN26 1 N26 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN24 1 N24 CONECT HO32 1 O32 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 END HET B80 58 HETNAM B80 N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1 HETNAM 2 B80 ,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-ben HETNAM 3 B80 zothiadiazin-7-yl}methanesulfonamide FORMUL B80 C22 H23 F1 N4 O6 S2 RESIDUE B81 51 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET B81 51 HETSYN B81 5-Androstenediol HETNAM B81 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol FORMUL B81 C19 H30 O2 RESIDUE B82 46 CONECT S1 4 O26 O25 N20 C2 CONECT O26 1 S1 CONECT O25 1 S1 CONECT N20 3 S1 C23 C21 CONECT C23 4 N20 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT C21 4 N20 C22 H21 H18 CONECT C22 4 C21 H22 H22A H19 CONECT C2 3 S1 C18 C3 CONECT C18 3 C2 BR C17 CONECT BR 1 C18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C4 H16 CONECT C4 3 C16 C5 C3 CONECT C5 3 C4 O15 N6 CONECT O15 1 C5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C14 C8 CONECT C14 3 C7 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 C9 CONECT C9 3 C8 O45 O10 CONECT O45 1 C9 CONECT O10 2 C9 HO10 CONECT C3 3 C2 C4 H3 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO10 1 O10 CONECT H3 1 C3 CONECT H18 1 C21 CONECT H19 1 C22 END HET B82 46 HETSYN B82 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)ben HETSYN 2 B82 zoic acid HETNAM B82 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino) HETNAM 2 B82 benzoic acid FORMUL B82 C18 H19 Br1 N2 O5 S1 RESIDUE B83 61 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT N10 3 C2 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N26 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT N26 3 C16 C27 C31 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 N26 C30 H31 H31A CONECT C32 4 C30 H32 H32A H32B CONECT C33 4 C28 H33 H33A H33B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET B83 61 HETSYN B83 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyben HETSYN 2 B83 zoyl}amino)benzoic acid HETNAM B83 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyph HETNAM 2 B83 enyl}carbonyl)amino]benzoic acid FORMUL B83 C27 H28 N2 O4 RESIDUE B84 70 CONECT S1 4 O2 O3 N4 C22 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C5 C15 CONECT C5 4 N4 C8 H5 H5A CONECT C8 4 C5 N11 H8 H8A CONECT N11 3 C8 C12 C18 CONECT C12 4 N11 C15 H12 H12A CONECT C15 4 N4 C12 H15 H15A CONECT C18 4 N11 H18 H18A H18B CONECT C22 3 S1 C23 C30 CONECT C23 3 C22 C25 H23 CONECT C25 3 C23 C27 H25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C30 H28 CONECT C30 3 C22 C28 H30 CONECT C32 4 C27 C34 C51 H32 CONECT C34 4 C32 C37 H34 H34A CONECT C37 4 C34 C39 C48 H37 CONECT C39 4 C37 C42 H39 H39A CONECT C42 4 C39 C45 H42 H42A CONECT C45 4 C42 C48 H45 H45A CONECT C48 4 C37 C45 H48 H48A CONECT C51 3 C32 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C55 HN53 CONECT C55 3 N53 S56 N65 CONECT S56 2 C55 C57 CONECT C57 3 S56 N58 C64 CONECT N58 2 C57 C59 CONECT C59 3 N58 C60 O66 CONECT C60 3 C59 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C57 C62 N65 CONECT N65 2 C55 C64 CONECT O66 2 C59 C67 CONECT C67 4 O66 H67 H67A H67B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN53 1 N53 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H67B 1 C67 END HET B84 70 HETNAM B84 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyri HETNAM 2 B84 din-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl HETNAM 3 B84 }propanamide FORMUL B84 C26 H33 N5 O4 S2 RESIDUE B85 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 P8 H7 H7A CONECT P8 4 C7 O9 O10 O11 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O11 2 P8 HO11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HO10 1 O10 xxCONECT HO11 1 O11 END HET B85 20 HETNAM B85 benzylphosphonic acid FORMUL B85 C7 H9 O3 P1 RESIDUE B86 29 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 O9 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 F8 CONECT N7 3 C1 HN7 HN7A CONECT F8 1 C6 CONECT O9 1 C3 CONECT C10 4 N4 O11 C14 H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C15 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C10 C13 H14 H14A CONECT C15 4 C12 O16 H15 H15A CONECT O16 2 C15 HO16 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO16 1 O16 END HET B86 29 HETNAM B86 2'-deoxy-5-fluorocytidine FORMUL B86 C9 H12 F1 N3 O4 RESIDUE B87 54 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C6 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 N3 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 N9 H8 H8A CONECT N9 3 C8 C10 C14 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 N9 C13 H14 H14A CONECT C15 3 N12 C16 N20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C21 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C15 C19 CONECT C21 3 C17 S22 C25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 3 C21 C24 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET B87 54 HETNAM B87 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-yle HETNAM 2 B87 thyl)piperazin-1-yl]pyrimidine FORMUL B87 C22 H25 N5 O1 S1 RESIDUE B88 29 CONECT O4 1 P2 CONECT P2 4 O4 O5 C9 C6 CONECT O5 2 P2 HO5 CONECT C9 4 P2 N1 C12 H9 CONECT N1 3 C9 HN1 HN1A CONECT C12 4 C9 H12 H12A H12B CONECT C6 4 P2 C7 H6 H6A CONECT C7 4 C6 C8 C13 H7 CONECT C8 3 C7 O1 O6 CONECT O1 2 C8 HO1 CONECT O6 1 C8 CONECT C13 4 C7 C14 H13 H13A CONECT C14 3 C13 O3 O2 CONECT O3 2 C14 HO3 CONECT O2 1 C14 xxCONECT HO5 1 O5 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO3 1 O3 END HET B88 29 HETNAM B88 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met HETNAM 2 B88 hyl}butanedioic acid FORMUL B88 C7 H14 N1 O6 P1 RESIDUE B89 47 CONECT CAA 4 CAG HAA HAAA HAAB CONECT OAB 1 CAR CONECT OAC 2 CAS HOAC CONECT CLAD 1 CAE CONECT CAE 3CLAD CAF HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 4 CAA CAT HAG HAGA CONECT CAH 4 CAF OAQ HAH HAHA CONECT CAI 4 CAK OAP HAI HAIA CONECT CAJ 4 CAL OAP HAJ HAJA CONECT CAK 4 CAI CAV HAK HAKA CONECT CAL 4 CAJ CAV HAL HALA CONECT CAM 4 CAR CAW HAM HAMA CONECT CAN 4 CAS CAW HAN HANA CONECT NAO 2 OAQ CAT CONECT OAP 2 CAI CAJ CONECT OAQ 2 CAH NAO CONECT CAR 3 OAB CAM CAU CONECT CAS 3 OAC CAN CAU CONECT CAT 3 CAG NAO CAU CONECT CAU 3 CAR CAS CAT CONECT CAV 4 CAK CAL CAW HAV CONECT CAW 4 CAM CAN CAV HAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAV 1 CAV CONECT HAW 1 CAW END HET B89 47 HETSYN B89 tepraloxydim HETNAM B89 (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propan HETNAM 2 B89 imidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex HETNAM 3 B89 -2-en-1-one FORMUL B89 C17 H24 Cl1 N1 O4 RESIDUE B8D 27 CONECT OA4 2 CJ1 HOA4 CONECT CJ1 4 OA4 CJ2 OJ5 HJ1 CONECT CJ2 4 CJ1 OJ2 CJ3 HJ2 CONECT OJ2 2 CJ2 HOJ2 CONECT CJ3 4 CJ2 OJ3 CJ4 HJ3 CONECT OJ3 2 CJ3 HOJ3 CONECT CJ4 4 CJ3 OJ4 CJ5 HJ4 CONECT OJ4 2 CJ4 CJ7 CONECT CJ5 4 CJ4 OJ5 CJ6 HJ5 CONECT OJ5 2 CJ1 CJ5 CONECT CJ6 4 CJ5 OJ6 HJ6 HJ6A CONECT OJ6 2 CJ6 HOJ6 CONECT CJ7 4 OJ4 HJ7 HJ7A HJ7B CONECT HOA4 1 OA4 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 CONECT HOJ2 1 OJ2 CONECT HJ3 1 CJ3 CONECT HOJ3 1 OJ3 CONECT HJ4 1 CJ4 CONECT HJ5 1 CJ5 CONECT HJ6 1 CJ6 CONECT HJ6A 1 CJ6 CONECT HOJ6 1 OJ6 CONECT HJ7 1 CJ7 CONECT HJ7A 1 CJ7 CONECT HJ7B 1 CJ7 END HET B8D 27 HETNAM B8D 4-O-methyl-alpha-D-glucopyranose FORMUL B8D C7 H14 O6 RESIDUE B8L 77 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C66 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT O9 2 C9 C15 CONECT C14 4 C8 N13 H141 H142 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O22 C23 CONECT O22 1 C22 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 O26 C27 CONECT O26 2 C26 C30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 O29 CONECT O29 2 C29 H29 CONECT C66 4 C6 C71 C72 H66 CONECT C71 4 C66 C81 H711 H712 CONECT C72 4 C66 H721 H722 H723 CONECT C81 4 C71 H811 H812 H813 CONECT C30 4 O26 H301 H302 H303 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT H66 1 C66 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET B8L 77 HETSYN B8L BALANOL ANALOG 8 HETNAM B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2 HETNAM 2 B8L -HYDROXY-5-METHOXYBENZOYL)BENZOATE FORMUL B8L C32 H36 N2 O7 RESIDUE B8M 47 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 O H11C H12C CONECT O 2 C1 H CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H 1 O END HET B8M 47 HETNAM B8M (8E,10Z)-HEXADECA-8,10-DIEN-1-OL FORMUL B8M C16 H30 O1 RESIDUE B90 54 CONECT N1 2 C2 N5 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 N5 C9 CONECT N5 3 N1 C4 HN5 CONECT C6 3 C3 C7 C14 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C7 H10 H10A H10B CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C21 CONECT C20 3 N16 C19 N24 CONECT C21 3 C19 N22 N25 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C20 C23 CONECT N25 3 C21 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 P36 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT P36 4 C29 C37 C41 O45 CONECT C37 4 P36 H37 H37A H37B CONECT C41 4 P36 H41 H41A H41B CONECT O45 1 P36 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET B90 54 HETNAM B90 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H- HETNAM 2 B90 indazol-4-yl)ethenyl]-9H-purin-6-amine FORMUL B90 C23 H22 N7 O1 P1 RESIDUE B91 66 CONECT C1 3 N1 N6 C29 CONECT F1 1 C19 CONECT N1 3 C1 C3 C26 CONECT O1 1 C12 CONECT C2 4 C24 C28 H2 H2A CONECT F2 1 C19 CONECT N2 3 C12 C13 HN2 CONECT C3 3 N1 C4 H3 CONECT F3 1 C19 CONECT N3 3 C15 C22 C23 CONECT C4 3 C3 C5 H4 CONECT N4 2 C23 C25 CONECT C5 3 C4 C6 C10 CONECT N5 2 C26 C29 CONECT C6 3 C5 C7 C11 CONECT N6 2 C1 C33 CONECT C7 3 C6 C8 H7 CONECT N7 2 C30 C33 CONECT C8 3 C7 C9 H8 CONECT N8 3 C24 C30 HN8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C5 C9 H10 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 O1 N2 C9 CONECT C13 3 N2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H18 CONECT C19 4 F1 F2 F3 C17 CONECT C22 3 N3 C25 H22 CONECT C23 3 N3 N4 H23 CONECT C24 4 C2 N8 C28 H24 CONECT C25 3 N4 C22 C27 CONECT C26 3 N1 N5 H26 CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C2 C24 H28 H28A CONECT C29 3 C1 N5 C30 CONECT C30 3 N7 N8 C29 CONECT C33 3 N6 N7 H33 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H33 1 C33 END HET B91 66 HETNAM B91 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4 HETNAM 2 B91 -methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorome HETNAM 3 B91 thyl)phenyl]benzamide FORMUL B91 C29 H25 F3 N8 O1 RESIDUE B92 78 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N21 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 N20 H19 CONECT N20 3 C19 N21 C42 CONECT N21 3 C12 N20 C22 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C42 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 C27 N32 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 3 C28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 HO31 CONECT N32 3 C26 C33 HN32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H35 H35A CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 N20 N24 O43 CONECT O43 1 C42 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO8 1 O8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO31 1 O31 CONECT HN32 1 N32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET B92 78 HETNAM B92 (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl) HETNAM 2 B92 amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H- HETNAM 3 B92 [1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-o HETNAM 4 B92 xopentanoic acid FORMUL B92 C29 H35 N5 O9 RESIDUE B93 78 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N24 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT C22 4 C14 N23 H22 H22A CONECT N23 3 C22 N24 C42 CONECT N24 3 C12 N23 C25 CONECT C25 3 N24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C42 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C31 HN30 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C40 CONECT N37 3 C36 C38 HN37 CONECT C38 3 N37 N39 H38 CONECT N39 2 C38 C40 CONECT C40 3 C36 N39 C41 CONECT C41 3 C33 C40 H41 CONECT C42 3 N23 N27 O43 CONECT O43 1 C42 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN30 1 N30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H41 1 C41 CONECT HN37 1 N37 END HET B93 78 HETNAM B93 (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amin HETNAM 2 B93 o]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahy HETNAM 3 B93 dro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}am HETNAM 4 B93 ino)-4-oxopentanoic acid FORMUL B93 C29 H35 N7 O7 RESIDUE B94 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N30 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 N29 H15 CONECT C16 4 C15 C18 H16 H16A CONECT N29 3 C15 N30 C40 CONECT N30 3 C12 N29 C31 CONECT C31 3 N30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 C40 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 O38 O39 CONECT O38 1 C37 CONECT O39 2 C37 HO39 CONECT C40 3 N29 N33 O41 CONECT O41 1 C40 CONECT C18 4 C16 N5 H22 H23 CONECT N5 3 C18 C19 H24 CONECT C19 3 N5 C20 O9 CONECT C20 4 C19 C21 H25 H26 CONECT O9 1 C19 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C25 CL1 CONECT C25 3 C24 C26 H29 CONECT C26 3 C21 C25 H30 CONECT CL1 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO39 1 O39 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 N5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C25 CONECT H30 1 C26 END HET B94 71 HETNAM B94 (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorop HETNAM 2 B94 henyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro- HETNAM 3 B94 1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino) HETNAM 4 B94 -4-oxopentanoic acid FORMUL B94 C26 H30 Cl1 N5 O9 RESIDUE B95 39 CONECT OAA 1 CAR CONECT BRAB 1 CAS CONECT CAC 3 CAD CAG HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAC CAS HAG CONECT CAH 3 CAD CAU HAH CONECT CAI 3 CAE CAV HAI CONECT CAJ 3 CAF CAW HAJ CONECT CAK 4 CAL NAO HAK HAKA CONECT CAL 4 CAK CAT HAL HALA CONECT CAM 4 OAQ CAR HAM HAMA CONECT NAN 3 CAT CAV HNAN CONECT NAO 3 CAK CAR HNAO CONECT NAP 2 CAT CAW CONECT OAQ 2 CAM CAU CONECT CAR 3 OAA CAM NAO CONECT CAS 3BRAB CAG CAU CONECT CAT 3 CAL NAN NAP CONECT CAU 3 CAH OAQ CAS CONECT CAV 3 CAI NAN CAW CONECT CAW 3 CAJ NAP CAV CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAO 1 NAO CONECT HNAN 1 NAN END HET B95 39 HETNAM B95 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)ace HETNAM 2 B95 tamide FORMUL B95 C17 H16 Br1 N3 O2 RESIDUE B96 76 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 C31 CONECT C5 3 C4 C6 C34 CONECT C6 3 C5 C7 O41 CONECT C31 3 C4 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C14 N11 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N12 C16 CONECT N12 2 C13 N11 CONECT N11 3 C10 N12 C15 CONECT C15 3 N11 C20 C24 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C16 4 C13 C17 C18 C19 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C15 C23 H24 CONECT C25 4 C22 H251 H252 H253 CONECT O41 2 C6 C42 CONECT C42 4 O41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 C49 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H481 H482 CONECT C49 4 N44 C48 H491 H492 CONECT H2 1 N2 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 END HET B96 76 HETNAM B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORP HETNAM 2 B96 HOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA FORMUL B96 C31 H37 N5 O3 RESIDUE B97 45 CONECT C15 3 C14 C16 H15 CONECT C19 3 C20 C18 H19 CONECT C10 3 C9 C11 H10 CONECT C9 3 C10 C8 H9 CONECT C14 3 C15 C13 H14 CONECT C20 3 C19 C21 H20 CONECT C24 3 C18 N23 H24 CONECT C16 3 C15 C17 C11 CONECT C17 3 C16 C5 C8 CONECT C18 3 C19 C24 C13 CONECT C11 3 C10 C16 N12 CONECT C5 3 C17 C6 N4 CONECT C8 3 C9 C17 S7 CONECT C13 3 C14 C18 N12 CONECT C6 3 C5 C25 S7 CONECT C21 3 C20 C22 N23 CONECT C25 3 C6 N27 O26 CONECT C3 4 C2 N4 H3 H3A CONECT C2 4 C3 C1 N27 H2 CONECT C22 4 C21 H22 H22A H22B CONECT C1 4 C2 H1 H1A H1B CONECT N23 2 C24 C21 CONECT N12 2 C11 C13 CONECT N4 3 C5 C3 HN4 CONECT N27 3 C25 C2 HN27 CONECT O26 1 C25 CONECT S7 2 C8 C6 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT HN27 1 N27 END HET B97 45 HETNAM B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tet HETNAM 2 B97 rahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinol HETNAM 3 B97 in-8-one FORMUL B97 C21 H18 N4 O1 S1 RESIDUE B98 34 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C19 3 C18 C3 H19 CONECT C18 3 C19 C17 C6 CONECT C17 3 C18 C8 N16 CONECT C3 3 C4 C19 O2 CONECT C6 3 C5 C18 S7 CONECT C8 3 C17 C9 S7 CONECT C9 3 C8 N11 O10 CONECT C15 4 C12 N16 H15 H15A CONECT C12 4 C15 C13 N11 H12 CONECT C1 4 O2 H1 H1A H1B CONECT C13 4 C12 N14 H13 H13A CONECT N16 3 C17 C15 HN16 CONECT N11 3 C9 C12 HN11 CONECT N14 3 C13 HN14 HN1A CONECT O10 1 C9 CONECT O2 2 C3 C1 CONECT S7 2 C6 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN16 1 N16 CONECT HN11 1 N11 CONECT HN14 1 N14 CONECT HN1A 1 N14 END HET B98 34 HETNAM B98 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1 HETNAM 2 B98 ]benzothieno[3,2-e][1,4]diazepin-5-one FORMUL B98 C13 H15 N3 O2 S1 RESIDUE B99 60 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N1 C8 CONECT N1 3 C2 N2 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C3 C7 CONECT C9 3 C6 C10 C24 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O1 C23 CONECT O1 2 C11 C12 CONECT C12 4 O1 C13 H12 H12A CONECT C13 4 C12 N3 C14 H13 CONECT N3 3 C13 HN3 HN3A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 N4 H16 CONECT N4 3 C16 C17 HN4 CONECT C17 3 N4 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C17 C21 CONECT C23 3 C11 N5 H23 CONECT N5 2 C23 C24 CONECT C24 3 C9 N5 C25 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O2 H27 CONECT O2 2 C27 C28 CONECT C28 3 C25 O2 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT HN4 1 N4 END HET B99 60 HETNAM B99 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyrid HETNAM 2 B99 in-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine FORMUL B99 C28 H25 N5 O2 RESIDUE B9A 116 CONECT C1A 3 C2A CDA H1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A CEA C28 CONECT C5A 3 C6A CBA H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A CCA H8A CONECT C9A 3 N9A CCA CDA CONECT N9A 3 C9A C15 H9A CONECT NAA 2 CBA CEA CONECT CBA 3 C5A NAA CCA CONECT CCA 3 C8A C9A CBA CONECT CDA 3 C1A C9A CEA CONECT CEA 3 C4A NAA CDA CONECT C15 4 N9A C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N9B H261 H262 CONECT C28 4 C4A S29 H281 H282 CONECT S29 2 C28 C30 CONECT C30 4 S29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 O38 N39 HC37 CONECT O38 2 C37 HO38 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 H401 H402 CONECT C41 4 C40 S42 H411 H412 CONECT S42 2 C41 C43 CONECT C43 4 S42 C5B H431 H432 CONECT C1B 3 C2B CDB H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B CEB H4B CONECT C5B 3 C43 C6B CBB CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B CCB H8B CONECT C9B 3 CCB CDB N9B CONECT NAB 2 CBB CEB CONECT CBB 3 C5B NAB CCB CONECT CCB 3 C8B C9B CBB CONECT CDB 3 C1B C9B CEB CONECT CEB 3 C4B NAB CDB CONECT N9B 3 C26 C9B H9B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 N9A CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HC37 1 C37 CONECT HO38 1 O38 CONECT H39 1 N39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H9B 1 N9B END HET B9A 116 HETNAM B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE FORMUL B9A C46 H58 N8 O2 S2 RESIDUE B9D 24 CONECT O1 2 C1 HO1 CONECT O 2 C1 C5 CONECT C1 4 O1 O C2 H1 CONECT F1 1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O F1 C4 C6 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET B9D 24 HETNAM B9D (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3 HETNAM 2 B9D ,4,5-tetrol FORMUL B9D C6 H11 F1 O6 RESIDUE B9M 45 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 2 C14 C12 CONECT C12 2 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 O H11C H12C CONECT O 2 C1 H CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H 1 O END HET B9M 45 HETNAM B9M (10E)-hexadec-10-en-12-yn-1-ol FORMUL B9M C16 H28 O1 RESIDUE BA 1 END HET BA 1 HETNAM BA BARIUM ION FORMUL BA Ba1 2+ RESIDUE BA1 66 CONECT C1' 3 C2' O1' N1' CONECT C2' 3 C1' C3' C7' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' HO5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C2' C6' H7' CONECT O1' 1 C1' CONECT N1' 3 C1' C3 HN1' CONECT N1 3 C2 C7 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 N1' C2 C4 H3 CONECT C4 4 C3 C5 OAC H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 N1 C6 H71 H72 CONECT OAC 2 C4 C1B CONECT C1B 3 OAC OBC C2B CONECT OBC 1 C1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4' C5B CONECT O4' 2 C4B HO4' CONECT C5B 3 C4B C6B C8' CONECT C6B 3 C5B O6' C7B CONECT O6' 2 C6B HO6' CONECT C7B 3 C2B C6B H7B CONECT C8' 3 C5B O8' C9' CONECT O8' 1 C8' CONECT C9' 3 C8' CXU CXY CONECT CXU 3 C9' OXU CX4 CONECT OXU 2 CXU H2OA CONECT CX4 3 CXU CXE H112 CONECT CXE 3 CX4 CXO H122 CONECT CXO 3 CXE CXY H132 CONECT CXY 3 C9' CXO CX8 CONECT CX8 3 CXY OX8 OXI CONECT OX8 2 CX8 H2OF CONECT OXI 1 CX8 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO5' 1 O5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN1' 1 N1' CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3B 1 C3B CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT H7B 1 C7B CONECT H2OA 1 OXU CONECT H112 1 CX4 CONECT H122 1 CXE CONECT H132 1 CXO CONECT H2OF 1 OX8 END HET BA1 66 HETNAM BA1 BALANOL FORMUL BA1 C28 H26 N2 O10 RESIDUE BA2 84 CONECT O31 1 C30 CONECT C30 3 O31 N32 N29 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C28 C26 H33 CONECT C28 4 C33 N29 C27 H28 CONECT N29 3 C30 C28 H29 CONECT C27 4 C28 S25 H271 H272 CONECT C26 4 C33 S25 C24 H26 CONECT S25 2 C27 C26 CONECT C24 4 C26 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 H211 H212 CONECT C19 3 C21 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C17 H18 CONECT C17 4 N18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C8 H13 CONECT C8 3 N13 N9 N7 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2C CONECT N1 2 C6 C2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N10 H5'1 H5'2 CONECT N10 3 C5' C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H32 1 N32 CONECT H29 1 N29 CONECT H33 1 C33 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 N18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 N13 CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2C 1 C2 END HET BA2 84 HETNAM BA2 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOH HETNAM 2 BA2 EXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO) HETNAM 3 BA2 BUTYL]AMINO}ADENOSINE FORMUL BA2 C26 H42 N10 O5 S1 RESIDUE BA3 76 CONECT N9A 3 C8A C4A C1B CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5B 2 C5B PE CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H2 CONECT C1B 4 N9A O4B C2B H1B CONECT PE 4 O5B O1E O2E O3E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE PF CONECT PF 4 O3E O1F O2F O3F CONECT O1F 1 PF CONECT O2F 2 PF H2F CONECT O3F 2 PF PG CONECT PG 4 O3F O1G O2G O5D CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O5D 2 PG C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D C1D H1 CONECT O2D 2 C2D H2D CONECT C1D 4 O4D C2D N9G H1D CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G N7G H8G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C6G C4G CONECT C6G 3 C5G N6G N1G CONECT N6G 3 C6G H6G1 H6G2 CONECT N1G 2 C6G C2G CONECT C2G 3 N1G N3G H5 CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H3 1 O3B CONECT H2B 1 C2B CONECT H2 1 O2B CONECT H1B 1 C1B xxCONECT H2E 1 O2E xxCONECT H2F 1 O2F xxCONECT H2G 1 O2G CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H1 1 C2D CONECT H2D 1 O2D CONECT H1D 1 C1D CONECT H8G 1 C8G CONECT H6G1 1 N6G CONECT H6G2 1 N6G CONECT H5 1 C2G END HET BA3 76 HETNAM BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE FORMUL BA3 C20 H27 N10 O16 P3 RESIDUE BA4 50 CONECT OAR 1 CAP CONECT CAP 3 OAR NAO OAQ CONECT NAO 3 CAP CAS HNAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT OAQ 2 CAP NAY CONECT NAY 2 OAQ CAA CONECT CAA 3 NAY OAL CAB CONECT OAL 2 CAA CAE CONECT CAE 4 OAL CAF CAD HAE CONECT CAF 4 CAE OAM HAF H22 CONECT OAM 2 CAF H23 CONECT CAD 4 CAE OAK CAC HAD CONECT OAK 2 CAD HOAK CONECT CAC 4 CAD OAJ CAB HAC CONECT OAJ 2 CAC HOAJ CONECT CAB 4 CAA CAC NAI HAB CONECT NAI 3 CAB CAG HNAI CONECT CAG 3 NAI OAN CAH CONECT OAN 1 CAG CONECT CAH 4 CAG C1 HAH HAHA CONECT C1 4 CAH C2 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT HNAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAC 1 CAC CONECT HOAJ 1 OAJ CONECT HAB 1 CAB CONECT HNAI 1 NAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H22 1 CAF CONECT H23 1 OAM END HET BA4 50 HETSYN BA4 N-butyryl-PUGNAc HETNAM BA4 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydr HETNAM 2 BA4 oxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate FORMUL BA4 C17 H23 N3 O7 RESIDUE BAA 39 CONECT N3 3 C1 HN31 HN32 CONECT C1 3 N3 O1 CA1 CONECT O1 1 C1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 C2 HN1 CONECT C2 3 N1 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 CA2 C3 HN2 CONECT C3 3 N2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 C4 CONECT C4 4 O4 C41 C42 C43 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT C43 4 C4 H431 H432 H433 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BAA 39 HETNAM BAA (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE FORMUL BAA C11 H21 N3 O4 RESIDUE BAB 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' H91 H92 CONECT N1 3 C7 HN5 HN6 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' HN1 HN2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' HN3 CONECT N4' 3 C5' C8' HN4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT HN1 1 N1' CONECT HN2 1 N1' CONECT HN3 1 N3' CONECT HN5 1 N1 CONECT HN6 1 N1 END HET BAB 44 HETNAM BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE FORMUL BAB C17 H19 N8 3+ RESIDUE BAC 19 CONECT C1 3 O1 N2 H1 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET BAC 19 HETNAM BAC N-(4-IODO-BENZYL)-FORMAMIDE FORMUL BAC C8 H8 I1 N1 O1 RESIDUE BAD 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 4 C3 C15 O19 H13 CONECT C15 4 C13 N17 H15 H15A CONECT N17 3 C15 HN17 HN1A CONECT O19 2 C13 C21 CONECT C21 4 O19 O23 C29 H21 CONECT O23 2 C21 C25 CONECT C25 4 O23 C27 C34 H25 CONECT C27 4 C25 C31 O55 H27 CONECT C29 4 C21 C31 O51 H29 CONECT C31 4 C27 C29 O53 H31 CONECT C34 4 C25 O36 H34 H34A CONECT O36 2 C34 C38 CONECT C38 4 O36 O40 C48 H38 CONECT O40 2 C38 C42 CONECT C42 4 O40 C44 C63 H42 CONECT C44 4 C42 C46 O61 H44 CONECT C46 4 C44 C48 O59 H46 CONECT C48 4 C38 C46 O57 H48 CONECT O51 2 C29 HO51 CONECT O53 2 C31 HO53 CONECT O55 2 C27 HO55 CONECT O57 2 C48 HO57 CONECT O59 2 C46 HO59 CONECT O61 2 C44 HO61 CONECT C63 4 C42 O65 H63 H63A CONECT O65 2 C63 HO65 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT HO51 1 O51 CONECT HO53 1 O53 CONECT HO55 1 O55 CONECT HO57 1 O57 CONECT HO59 1 O59 CONECT HO61 1 O61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO65 1 O65 END HET BAD 63 HETNAM BAD (1S)-2-amino-1-phenylethyl 6-O-beta-L-glucopyranosyl-al HETNAM 2 BAD pha-D-mannopyranoside FORMUL BAD C20 H31 N1 O11 RESIDUE BAE 21 CONECT CAB 4 CAH H1 H2 H3 CONECT CAH 4 CAB CAC CAD CAG CONECT CAC 4 CAH H4 H5 H6 CONECT CAD 4 CAH H7 H8 H9 CONECT CAG 3 CAH OAE N CONECT OAE 1 CAG CONECT N 3 CAG CAA H10 CONECT CAA 4 N H11 H12 H13 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 N CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA END HET BAE 21 HETSYN BAE N,2,2-trimethylpropanamide HETNAM BAE N-methyltrimethylacetamide FORMUL BAE C6 H13 N1 O1 RESIDUE BAF 39 CONECT N3 3 C1 CA1 HN3 CONECT C1 3 N3 O1 H1 CONECT O1 1 C1 CONECT CA1 4 N3 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 C2 HN1 CONECT C2 3 N1 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 CA2 C3 HN2 CONECT C3 3 N2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 C4 CONECT C4 4 O4 C41 C42 C43 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT C43 4 C4 H431 H432 H433 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BAF 39 HETNAM BAF (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE FORMUL BAF C11 H21 N3 O4 RESIDUE BAG 39 CONECT O9 1 C8 CONECT C8 3 O9 C10 N16 CONECT C10 3 C8 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C10 C14 H12 CONECT N16 3 C8 C17 H16 CONECT C17 3 N16 C1 C3 CONECT C1 3 C17 N18 O2 CONECT N18 3 C1 H181 H182 CONECT O2 2 C1 HO2 CONECT C3 4 C17 C4 H31 H32 CONECT C4 4 C3 CD H41 H42 CONECT CD 4 C4 NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HH1 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH1 1 NH1 END HET BAG 39 HETSYN BAG BENZOYL-L-ARGININE AMIDE HETNAM BAG N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)- HETNAM 2 BAG 2-HYDROXYVINYL]BENZAMIDE FORMUL BAG C13 H19 N5 O2 RESIDUE BAH 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' O91 O92 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' HC6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT O91 2 C9 H91 CONECT O92 2 C9 H92 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT H91 1 O91 CONECT H92 1 O92 END HET BAH 45 HETNAM BAH BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE FORMUL BAH C17 H18 N8 O2 2+ RESIDUE BAI 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' H91 H92 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C8' 3 C9 N3' N4' CONECT N3' 3 C4' C8' HN3' CONECT N4' 2 C5' C8' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HN3' 1 N3' END HET BAI 36 HETSYN BAI HEMI-BABIM HETNAM BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE FORMUL BAI C16 H14 N6 RESIDUE BAK 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 3 C8 C8' O9 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT O9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BAK 42 HETNAM BAK BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE FORMUL BAK C17 H16 N8 O1 2+ RESIDUE BAL 13 CONECT N 3 CB H H2 CONECT CB 4 N CA HB3 HB2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET BAL 13 HETNAM BAL BETA-ALANINE FORMUL BAL C3 H7 N1 O2 RESIDUE BAM 18 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT C 3 C1 N1 N2 CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BAM 18 HETNAM BAM BENZAMIDINE FORMUL BAM C7 H9 N2 1+ RESIDUE BAN 56 CONECT OH1 2 N1 H1 CONECT N1 3 OH1 C1 H2 CONECT C1 3 N1 O1 CA2 CONECT O1 1 C1 CONECT CA2 4 C1 CB2 C2 H5 CONECT CB2 4 CA2 CG2 H6 H7 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 H9 CONECT CD2 3 CG2 CE2 H11 CONECT CE1 3 CD1 CZ2 H13 CONECT CE2 3 CD2 CZ2 H15 CONECT CZ2 3 CE1 CE2 H17 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H21 CONECT CA3 4 N3 CB3 C3 H22 CONECT CB3 4 CA3 H23 H24 H25 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 CA4 H28 CONECT CA4 4 N4 C4 H29 H39 CONECT C4 3 CA4 O4 N2 CONECT O4 1 C4 CONECT C10 3 C5 C9 N2 CONECT C5 3 C10 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 N5 CONECT C8 3 C7 C9 H36 CONECT C9 3 C10 C8 H37 CONECT N5 3 C7 O5 O6 CONECT O5 1 N5 CONECT O6 1 N5 CONECT N2 3 C4 C10 H8 CONECT H1 1 OH1 CONECT H2 1 N1 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CB2 CONECT H9 1 CD1 CONECT H11 1 CD2 CONECT H13 1 CE1 CONECT H15 1 CE2 CONECT H17 1 CZ2 CONECT H21 1 N3 CONECT H22 1 CA3 CONECT H23 1 CB3 CONECT H24 1 CB3 CONECT H25 1 CB3 CONECT H28 1 N4 CONECT H29 1 CA4 CONECT H39 1 CA4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H36 1 C8 CONECT H37 1 C9 CONECT H8 1 N2 END HET BAN 56 HETNAM BAN HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE FORMUL BAN C21 H23 N5 O7 RESIDUE BAO 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT N1' 2 C7' H1' CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BAO 40 HETNAM BAO BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE FORMUL BAO C17 H14 N8 O1 RESIDUE BAP 39 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C3B CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C5B CONECT C6 3 C5A C7 C4' CONECT C7 3 C6 C8 C1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C5B CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C3B CONECT C3B 3 C3A C1A C5B CONECT C5B 3 C5A C8A C3B CONECT C1' 4 C7 O1' C2' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C6 C3' H4'1 H4'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET BAP 39 HETNAM BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE FORMUL BAP C20 H16 O3 RESIDUE BAQ 13 CONECT OAA 1 CAF CONECT CAF 3 OAA CAD NAE CONECT CAD 4 CAF CAB H1 H2 CONECT CAB 4 CAD CAC H3 H4 CONECT CAC 4 CAB NAE H5 H6 CONECT NAE 3 CAF CAC H7 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 NAE END HET BAQ 13 HETNAM BAQ pyrrolidin-2-one FORMUL BAQ C4 H7 N1 O1 RESIDUE BAR 28 CONECT C' 3 C1 C4 H' CONECT C1 3 C' C2 H1 CONECT C2 4 C1 C3 C6 C8 CONECT C3 4 C2 C5 H31 H32 CONECT C4 4 C' C5 O1 H4 CONECT C5 4 C3 C4 O' H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 C9 O' H7 CONECT C8 3 C2 O4 O5 CONECT C9 3 C7 O2 O3 CONECT O1 2 C4 HO1 CONECT O2 1 C9 CONECT O3 2 C9 HO3 CONECT O4 1 C8 CONECT O5 2 C8 HO5 CONECT O' 2 C5 C7 CONECT H' 1 C' CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET BAR 28 HETNAM BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI HETNAM 2 BAR C ACID FORMUL BAR C10 H12 O6 RESIDUE BAS 25 CONECT C1 3 O1 N2 HC11 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C31 C4 HC3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT HC11 1 C1 CONECT HN2 1 N2 CONECT HC3 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET BAS 25 HETNAM BAS N-(1-PHENYL-PROPYL)-FORMAMIDE FORMUL BAS C10 H13 N1 O1 RESIDUE BAT 63 CONECT C1 4 C2 C3 C8 H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 C1 S1 H31 H32 CONECT C4 3 C5 S1 S2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S2 H7 CONECT C8 4 C1 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C8 N2 O3 CONECT C14 4 C15 C17 N2 H14 CONECT C15 3 C14 N3 O4 CONECT C16 4 N3 H161 H162 H163 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N1 3 C2 O2 HN1 CONECT N2 3 C13 C14 HN2 CONECT N3 3 C15 C16 HN3 CONECT O1 1 C2 CONECT O2 2 N1 HO2 CONECT O3 1 C13 CONECT O4 1 C15 CONECT S1 2 C3 C4 CONECT S2 2 C4 C7 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO2 1 O2 END HET BAT 63 HETSYN BAT BATIMASTAT; BB94 HETNAM BAT 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL) HETNAM 2 BAT SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE FORMUL BAT C23 H31 N3 O4 S2 RESIDUE BAU 36 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAO HAK1 HAK2 CONECT OAO 2 CAK CAM CONECT CAM 4 OAO NAT HAM1 HAM2 CONECT NAT 3 CAM CAS CAI CONECT CAS 3 NAT OAB NAN CONECT OAB 1 CAS CONECT NAN 3 CAS CAR HAN CONECT CAR 3 NAN OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI CAL CONECT CAL 4 CAQ CG HAL1 HAL2 CONECT CG 3 CAL CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN 1 NAN CONECT HAI 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET BAU 36 HETNAM BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3 HETNAM 2 BAU H)-DIONE FORMUL BAU C14 H16 N2 O4 RESIDUE BAV 84 CONECT N1 3 C2 C38 C81 CONECT C2 4 N1 C4 C77 H2 CONECT C4 3 C2 N5 O76 CONECT N5 3 C4 C7 HN5 CONECT C7 4 N5 C9 C44 H7 CONECT C9 4 C7 C12 H9 H9A CONECT C12 4 C9 C14 C40 H12 CONECT C14 4 C12 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C17 C23 H20 H20A CONECT C23 4 C20 C26 H23 H23A CONECT C26 4 C23 C29 H26 H26A CONECT C29 4 C26 C32 H29 H29A CONECT C32 4 C29 C35 H32 H32A CONECT C35 4 C32 C38 H35 H35A CONECT C38 3 N1 C35 O39 CONECT O39 1 C38 CONECT C40 4 C12 H40 H40A H40B CONECT C44 4 C7 O46 C48 H44 CONECT O46 2 C44 HO46 CONECT C48 4 C44 N51 H48 H48A CONECT N51 3 C48 C53 HN51 CONECT C53 4 N51 C56 H53 H53A CONECT C56 3 C53 C57 C64 CONECT C57 3 C56 C59 H57 CONECT C59 3 C57 C60 C66 CONECT C60 3 C59 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C56 C62 H64 CONECT C66 4 C59 C68 C72 H66 CONECT C68 4 C66 H68 H68A H68B CONECT C72 4 C66 H72 H72A H72B CONECT O76 1 C4 CONECT C77 4 C2 H77 H77A H77B CONECT C81 4 N1 H81 H81A H81B CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H44 1 C44 CONECT HO46 1 O46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN51 1 N51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H57 1 C57 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET BAV 84 HETSYN BAV (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylami HETSYN 2 BAV no)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2, HETSYN 3 BAV 5-dione HETNAM BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)be HETNAM 2 BAV nzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexade HETNAM 3 BAV cane-2,5-dione FORMUL BAV C29 H49 N3 O3 RESIDUE BAX 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C13 3 N12 N14 O15 CONECT C16 3 C17 C21 N14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C19 C23 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 N26 H25 CONECT C27 3 C28 N26 C29 CONECT C28 3 C27 C23 H28 CONECT N30 3 C31 C29 H30 CONECT C31 4 N30 H311 H312 H313 CONECT C5 3 C4 C6 CL11 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT CL11 1 C5 CONECT N12 3 C2 C13 H12 CONECT N14 3 C13 C16 H14 CONECT O15 1 C13 CONECT C23 3 O22 C24 C28 CONECT N26 2 C25 C27 CONECT C29 3 C27 N30 O32 CONECT O32 1 C29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H12 1 N12 CONECT H14 1 N14 END HET BAX 48 HETSYN BAX Sorafenib HETNAM BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBO HETNAM 2 BAX NYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE FORMUL BAX C21 H16 Cl1 F3 N4 O3 RESIDUE BAY 162 CONECT C1 4 C4 H11 H12A H13A CONECT C2 4 C4 H21 H22 H23 CONECT C3 4 C4 H31A H32 H33 CONECT C4 4 C1 C2 C3 S5 CONECT S5 4 C4 O6 O7 C8 CONECT O6 1 S5 CONECT O7 1 S5 CONECT C8 4 S5 C9 H81 H82 CONECT C9 4 C8 C10 C21 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C15 C19 CONECT C21 3 C9 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN2 CONECT C24 4 N23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 3 C24 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN3 CONECT C31 4 N30 C32 C39 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C39 4 C31 O40 C41 H39 CONECT O40 2 C39 HO4 CONECT C41 4 C39 O42 C43 H41 CONECT O42 2 C41 HO2 CONECT C43 4 C41 C44 N51 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 3 C44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT N51 3 C43 C52 HN5 CONECT C52 3 N51 O53 C54 CONECT O53 1 C52 CONECT C54 4 C52 C55 N58 H54 CONECT C55 4 C54 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT N58 3 C54 C59 HN8 CONECT C59 3 N58 O60 C61 CONECT O60 1 C59 CONECT C61 4 C59 C62 C73 H61 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 C64 C72 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 C72 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C70 C72 H71 CONECT C72 3 C63 C67 C71 CONECT C73 4 C61 S74 H731 H732 CONECT S74 4 C73 O75 O76 C77 CONECT O75 1 S74 CONECT O76 1 S74 CONECT C77 4 S74 C78 C79 C80 CONECT C78 4 C77 H781 H782 H783 CONECT C79 4 C77 H791 H792 H793 CONECT C80 4 C77 H801 H802 H803 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN3 1 N30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HO4 1 O40 CONECT H41 1 C41 CONECT HO2 1 O42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT HN5 1 N51 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN8 1 N58 CONECT H61 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 END HET BAY 162 HETNAM BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PR HETNAM 2 BAY OPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMIN HETNAM 3 BAY O]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METH HETNAM 4 BAY YL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY HETNAM 5 BAY LAMINO]-BUTYRAMIDE FORMUL BAY C64 H82 N4 O10 S2 RESIDUE BAZ 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C4 C8 ZN CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT N1' 2 C7' H1' CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 4 C8 C8' H91 H92 CONECT ZN 2 N3 N3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT H91 1 C9 CONECT H92 1 C9 END HET BAZ 42 HETNAM BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC FORMUL BAZ C17 H16 N8 Zn1 2+ RESIDUE BB0 31 CONECT NAB 3 CAN CAQ CAR CONECT CAF 3 CAG CAS OAU CONECT CAG 3 CAF CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK CAM CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAG CAK HAL CONECT CAM 3 CAJ CAN HAM CONECT CAN 3 NAB CAM CAO CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO HAP CONECT CAQ 4 NAB HAQ HAQA HAQB CONECT CAR 4 NAB HAR HARA HARB CONECT CAS 4 CAF HAS HASA HASB CONECT OAU 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS END HET BB0 31 HETNAM BB0 1-[6-(dimethylamino)naphthalen-2-yl]ethanone FORMUL BB0 C14 H15 N1 O1 RESIDUE BB1 54 CONECT C2 4 C3 N1 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C11 H5 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N1 3 C2 C1 O2 CONECT C1 3 N1 O1 H1 CONECT O1 1 C1 CONECT O2 2 N1 H2 CONECT C6 3 C5 N3 O4 CONECT N3 3 C6 C16 C15 CONECT C16 4 N3 H161 H162 H163 CONECT C15 4 N3 H151 H152 H153 CONECT O4 1 C6 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 C1 CONECT H2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET BB1 54 HETSYN BB1 BB-3497 HETNAM BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIME HETNAM 2 BB1 THYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE FORMUL BB1 C16 H31 N3 O4 RESIDUE BB2 62 CONECT C5 4 C3 C6 H51 H52 CONECT C3 3 C5 O4 N1 CONECT O4 1 C3 CONECT N1 3 C3 O2 HN1 CONECT O2 2 N1 HO2 CONECT C6 4 C5 C12 C7 H6 CONECT C12 3 C6 O13 N14 CONECT O13 1 C12 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 C19 H15 CONECT C16 4 C15 C18 C17 H16 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C16 H171 H172 H173 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 C25 C26 H22 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C22 C24 H251 H252 CONECT C26 4 C22 O27 H261 H262 CONECT O27 2 C26 H27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 END HET BB2 62 HETSYN BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2- HETSYN 2 BB2 HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]- HETSYN 3 BB2 AMIDE HETNAM BB2 ACTINONIN FORMUL BB2 C19 H35 N3 O5 RESIDUE BB3 45 CONECT BR22 1 C13 CONECT C13 3BR22 C14 C12 CONECT C14 3 C13 O20 C15 CONECT O20 2 C14 H20 CONECT C15 3 C14 BR21 C16 CONECT BR21 1 C15 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C03 CONECT C03 3 C11 O19 C9 CONECT O19 1 C03 CONECT C9 3 C03 C8 C5 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C8 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 S01 CONECT C1 3 C6 C2 H1 CONECT S01 4 C2 O01 O02 N01 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N01 3 S01 C01 C02 CONECT C01 4 N01 H011 H012 H013 CONECT C02 4 N01 H021 H022 H023 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 END HET BB3 45 HETNAM BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 BB3 SULFONIC ACID DIMETHYLAMIDE FORMUL BB3 C19 H17 Br2 N1 O5 S1 RESIDUE BB4 24 CONECT BR 1 C8 CONECT N1 3 C13 O14 HN1 CONECT O2 1 C13 CONECT N3 3 C4 C11 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 BR C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N3 C6 C10 CONECT C12 4 C5 C13 H12 H12A CONECT C13 3 N1 O2 C12 CONECT O14 2 N1 HO14 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO14 1 O14 END HET BB4 24 HETNAM BB4 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide FORMUL BB4 C10 H9 Br1 N2 O2 RESIDUE BB6 15 CONECT N 3 CA H H1 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA SG CD CONECT SG 2 CB HG CONECT CD 4 CB HD1C HD2C HD3C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 N CONECT HXT 1 OXT CONECT HG 1 SG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HD3C 1 CD END HET BB6 15 HETNAM BB6 (2Z)-2-amino-3-sulfanylbut-2-enoic acid FORMUL BB6 C4 H7 N1 O2 S1 RESIDUE BB7 19 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA SG CB1 CONECT SG 2 CB HG CONECT CB1 4 CB OB2 H11 H12 CONECT OB2 2 CB1 CB3 CONECT CB3 4 OB2 H31 H32 H33 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HG 1 SG CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT H31 1 CB3 CONECT H32 1 CB3 CONECT H33 1 CB3 END HET BB7 19 HETNAM BB7 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid FORMUL BB7 C5 H9 N1 O3 S1 RESIDUE BB8 24 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA OB CG HB CONECT OB 2 CB HC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HA2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HC 1 OB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 END HET BB8 24 HETSYN BB8 BETA-HYDROXY-PHENYLALANINE, THREO-BETA-HYDROXY-L-PHENYL HETSYN 2 BB8 ALANINE, (BETAS)-BETA-HYDROXY-L-PHENYLALANINE, L-THREO- HETSYN 3 BB8 3-PHENYLSERINE, L-THREO-BETA-PHENYLSERINE, 3-HYDROXY-L- HETSYN 4 BB8 PHENYLALANINE HETNAM BB8 (2S,3S)-BETA-HYDROXY-PHENYLALANINE FORMUL BB8 C9 H11 N1 O3 RESIDUE BB9 12 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA SG HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG 1 SG END HET BB9 12 HETNAM BB9 (2Z)-2-amino-3-sulfanylprop-2-enoic acid FORMUL BB9 C3 H5 N1 O2 S1 RESIDUE BBA 56 CONECT C8 4 C9 C1 H81 H82 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C15 CONECT C15 3 C12 N16 N17 CONECT N16 3 C15 HG11 HG12 CONECT N17 2 C15 HG2 CONECT C18 4 C19 C5 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 C25 CONECT C25 3 C22 N26 N27 CONECT N26 3 C25 HG31 HG32 CONECT N27 2 C25 HG4 CONECT C1 4 C8 C2 C6 H1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C H31 H32 CONECT C 4 C3 C4 H1A H2 CONECT C4 4 C C5 H41 H42 CONECT C5 4 C18 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HG11 1 N16 CONECT HG12 1 N16 CONECT HG2 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HG31 1 N26 CONECT HG32 1 N26 CONECT HG4 1 N27 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1A 1 C CONECT H2 1 C CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 END HET BBA 56 HETSYN BBA BIS-BENZAMIDINE HETNAM BBA 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE FORMUL BBA C23 H28 N4 O1 RESIDUE BBB 51 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ OAD CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT OAD 2 CAY HAD CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAD 1 OAD END HET BBB 51 HETNAM BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-H HETNAM 2 BBB YDROXYPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL BBB C21 H22 N2 O6 RESIDUE BBC 28 CONECT N 2 CA HN CONECT CA 3 N CB C CONECT CB 4 CA SG HB1 HB2 CONECT SG 3 CB C05 O12 CONECT C05 4 SG C08 H051 H052 CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT C08 4 C05 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT O12 1 SG CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT H051 1 C05 CONECT H052 1 C05 CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET BBC 28 HETNAM BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL FORMUL BBC C7 H16 N2 O2 S1 RESIDUE BBE 48 CONECT CAY 3 CAZ CAV HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAX HBA CONECT CAX 3 CBA CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAY CAW CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAQ OAC CAI CONECT OAQ 1 SAH CONECT OAC 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS HAT CONECT CAS 3 CAT CAR CAL CONECT CAR 3 CAI CAS HAR CONECT CAL 4 CAS HAL1 HAL2 HAL3 CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL END HET BBE 48 HETNAM BBE N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 BBE in-5-yl)-N,3-dimethylbenzenesulfonamide FORMUL BBE C19 H20 N4 O4 S1 RESIDUE BBF 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 BR1 C2 CONECT BR1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET BBF 12 HETNAM BBF 1-bromo-2,3,4,5,6-pentafluorobenzene FORMUL BBF C6 Br1 F5 RESIDUE BBH 50 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT O7 2 C4 C8 CONECT C8 4 O7 HC81 HC82 HC83 CONECT S9 4 C1 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 C17 CONECT C13 4 N12 C14 C H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 N16 O18 CONECT N16 3 C15 C17 C7 CONECT C17 4 N12 N16 H171 H172 CONECT O18 1 C15 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT C7 4 N16 C11 HC71 HC72 CONECT C9 3 C10 C18 HC91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C16 H121 CONECT C16 3 C12 C18 H161 CONECT C18 3 C9 C16 H181 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HNA 1 NA CONECT HOA 1 OA CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H181 1 C18 END HET BBH 50 HETNAM BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO- HETNAM 2 BBH PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL BBH C19 H21 N3 O6 S1 RESIDUE BBL 29 CONECT OG2 2 CB2 HG2 CONECT CB2 3 OG2 OG1 CA CONECT OG1 1 CB2 CONECT CA 4 CB2 CBZ N HA CONECT CBZ 4 CA HBZ1 HBZ2 HBZ3 CONECT N 3 CA C HN CONECT C 3 N O OEZ CONECT O 1 C CONECT OEZ 2 C CB CONECT CB 4 OEZ CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HG2 1 OG2 CONECT HA 1 CA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET BBL 29 HETSYN BBL N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE HETNAM BBL N-[(BENZYLOXY)CARBONYL]-L-ALANINE FORMUL BBL C11 H13 N1 O4 RESIDUE BBM 40 CONECT O1 1 C7 CONECT C7 3 O1 N2 C8 CONECT N2 3 C7 O4 HN2 CONECT O4 2 N2 C15 CONECT C15 4 O4 C16 H151 H152 CONECT C16 4 C15 C17 O2 H16 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 HO3 CONECT O2 2 C16 HO2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 BR C11 CONECT BR 1 C10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C11 F2 C13 CONECT F2 1 C12 CONECT C13 3 C8 C12 N CONECT N 3 C13 C3 HN CONECT C3 3 N C26 C4 CONECT C26 3 C3 F3 C1 CONECT F3 1 C26 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 I C1 CONECT I 1 C6 CONECT C1 3 C26 C6 H1 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET BBM 40 HETNAM BBM 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLU HETNAM 2 BBM ORO-4-IODOPHENYL)AMINO]BENZAMIDE FORMUL BBM C16 H13 Br1 F3 I1 N2 O4 RESIDUE BBP 36 CONECT CL1 1 C4 CONECT C4 3 CL1 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S1 C7 CONECT S1 2 C6 C1 CONECT C7 3 C2 C6 N1 CONECT N1 2 C7 C1 CONECT C1 3 S1 N1 N2 CONECT N2 3 C1 C8 N3 CONECT C8 4 N2 O1 C9 H8 CONECT O1 2 C8 HO1 CONECT N3 2 N2 C10 CONECT C10 3 N3 C9 C11 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H312 H212 H112 CONECT C13 4 C11 H313 H213 H113 CONECT C14 4 C11 H314 H214 H114 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H312 1 C12 CONECT H212 1 C12 CONECT H112 1 C12 CONECT H313 1 C13 CONECT H213 1 C13 CONECT H113 1 C13 CONECT H314 1 C14 CONECT H214 1 C14 CONECT H114 1 C14 CONECT H8 1 C8 END HET BBP 36 HETNAM BBP (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4, HETNAM 2 BBP 5-dihydro-1H-pyrazol-5-ol FORMUL BBP C14 H16 Cl1 N3 O1 S1 RESIDUE BBQ 90 CONECT O9 2 C32 H9 CONECT C32 4 O9 C30 C31 H32 CONECT C30 4 C32 O6 H301 H302 CONECT O6 2 C30 B CONECT C31 4 C32 O8 H311 H312 CONECT O8 2 C31 B CONECT B 4 O6 O8 O5 C18 CONECT O5 2 B C20 CONECT C20 4 O5 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 B C19 N3 H18 CONECT N3 3 C18 C17 H3 CONECT C17 3 N3 O4 C16 CONECT O4 1 C17 CONECT C16 4 C17 N2 C15 H16 CONECT N2 3 C16 C12 C13 CONECT C12 3 N2 C5 O3 CONECT C5 4 C12 N1 C2 H5 CONECT N1 3 C5 C6 H1 CONECT C6 3 N1 O2 O1 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C11 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 H111 H112 CONECT O1 1 C6 CONECT C2 4 C5 C1 C3 C4 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT O3 1 C12 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 O7 H14 CONECT C13 4 N2 C14 H131 H132 CONECT O7 2 C14 C21 CONECT C21 3 O7 N4 C29 CONECT N4 2 C21 C22 CONECT C22 3 N4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C29 C25 CONECT C29 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C29 C27 H28 CONECT H9 1 O9 CONECT H32 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 END HET BBQ 90 HETNAM BBQ CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,1 HETNAM 2 BBQ 0-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4- HETNAM 3 BBQ ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO HETNAM 4 BBQ -BUTAN-2-YL]CARBAMATE FORMUL BBQ C32 H44 B1 N4 O9 RESIDUE BBR 16 CONECT P 4 O1P O2P O3P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O1 2 P C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 BR H3C1 H3C2 CONECT BR 1 C3 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET BBR 16 HETNAM BBR (3-bromo-2-oxo-propoxy)phosphonic acid FORMUL BBR C3 H6 Br1 O5 P1 RESIDUE BBS 28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 CG CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT CD2 3 CE2 CG HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 S CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 C2 CD2 CD1 CONECT S 4 CZ O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HO3 1 O3 END HET BBS 28 HETNAM BBS 4-TERT-BUTYLBENZENESULFONIC ACID FORMUL BBS C10 H14 O3 S1 RESIDUE BBT 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 HO2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 NP1 CG CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT NP1 3 C5 CP2 CP6 CONECT CP2 4 NP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 CP7 HP4 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 NP1 CP5 HP61 HP62 CONECT CP7 4 CP4 CP8 HP71 HP72 CONECT CP8 4 CP7 OP9 HP81 HP82 CONECT OP9 2 CP8 HO9 CONECT CG 3 C5 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HO2 1 O2 CONECT H3 1 N3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HO9 1 OP9 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET BBT 45 HETNAM BBT 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHEN HETNAM 2 BBT YL-1H-PYRIMIDINE-4,6-DIONE FORMUL BBT C17 H21 N3 O4 RESIDUE BBU 14 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BBU 14 HETNAM BBU 1-BROMOBUTANE FORMUL BBU C4 H9 Br1 RESIDUE BBV 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7' CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT C1' 3 C2' C3' C7' CONECT C2' 3 C1' C4' H2' CONECT C3' 3 C1' C5' H3' CONECT C4' 3 C2' C6' H4' CONECT C5' 3 C3' C6' H5' CONECT C6' 3 C4' C5' H6' CONECT C7' 4 O1 C1' H7' H7'A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' END HET BBV 43 HETNAM BBV benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside FORMUL BBV C15 H21 N1 O6 RESIDUE BBX 8 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET BBX 8 HETNAM BBX 1-BROMOETHANE FORMUL BBX C2 H5 Br1 RESIDUE BBY 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR15 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 N11 C14 CONECT N11 3 C10 N12 C16 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C10 C13 H14 CONECT BR15 1 C4 CONECT C16 4 N11 H16 H16A H16B CONECT N17 3 C13 HN17 HN1A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 END HET BBY 27 HETNAM BBY 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3- HETNAM 2 BBY amine FORMUL BBY C11 H10 Br1 N3 O2 RESIDUE BBZ 63 CONECT C 3 C2 C4 N CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 H4 CONECT C5 3 C1 C4 H5 CONECT N 3 C CN1 CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 2 C6 C7 CONECT N2 3 C6 C8 HN2 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 N3 C19 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N5 CONECT N3 2 C13 C14 CONECT N4 3 C13 C15 HN4 CONECT C19 3 C14 C18 H19 CONECT N5 3 C18 C20 C23 CONECT N6 3 C21 C22 C24 CONECT C20 4 N5 C21 H201 H202 CONECT C21 4 N6 C20 H211 H212 CONECT C22 4 N6 C23 H221 H222 CONECT C23 4 N5 C22 H231 H232 CONECT C24 4 N6 H241 H242 H243 CONECT CN1 4 N HN11 HN12 HN13 CONECT CN2 4 N HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET BBZ 63 HETNAM BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2 HETNAM 2 BBZ ,5'-BI-BENZIMIDAZOLE FORMUL BBZ C27 H29 N7 RESIDUE BC 43 CONECT C1 3 C2 CEC H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B CEC CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C8B CONECT C8B 3 C8A C9 CEB CONECT C9 3 C8B C10 H9 CONECT C10 3 C9 CAA H10 CONECT CAA 3 C10 C11 CEA CONECT C11 4 CAA O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 CEA H141 H142 CONECT CEA 3 CAA C14 CEB CONECT CEB 3 C8B CEA CEC CONECT CEC 3 C1 C4A CEB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 END HET BC 43 HETNAM BC BENZO[G]CHRYSENE FORMUL BC C22 H18 O3 RESIDUE BC1 42 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 N1 H4 H5 CONECT N1 3 C3 C4 H6 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 4 C4 C6 C7 C14 CONECT C6 2 C5 N2 CONECT N2 1 C6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 N3 CONECT N3 3 C12 C13 C19 CONECT C13 3 N3 C14 C18 CONECT C14 3 C5 C13 C15 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C13 C17 H14 CONECT C19 4 N3 H15 H16 H17 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 END HET BC1 42 HETNAM BC1 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONY HETNAM 2 BC1 L]AMINO}PROPANOIC ACID FORMUL BC1 C19 H17 N3 O3 RESIDUE BC2 82 CONECT O23 1 C2 CONECT C2 3 O23 C3 C1 CONECT C3 3 C2 C4 N22 CONECT C4 3 C3 C5 H4C1 CONECT C5 3 C4 O24 C6 CONECT O24 1 C5 CONECT C6 3 C5 C1 H6C1 CONECT N22 3 C3 C21 H22 CONECT C21 3 N22 O37 C20 CONECT O37 1 C21 CONECT C20 3 C21 C36 C19 CONECT C36 4 C20 H361 H362 H363 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C35 C15 H16 CONECT C35 4 C16 H351 H352 H353 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O38 C8 H7 CONECT O38 2 C7 C39 CONECT C39 4 O38 H391 H392 H393 CONECT C8 4 C7 C25 C9 H8 CONECT C25 4 C8 H251 H252 H253 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O26 C11 H10 CONECT O26 2 C10 C27 CONECT C27 4 O26 H271 H272 H273 CONECT C11 4 C10 O28 C12 H11 CONECT O28 2 C11 C40 CONECT C40 4 O28 H401 H402 H403 CONECT C12 4 C11 C29 C13 H12 CONECT C29 4 C12 H291 H292 H293 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 H301 H302 H303 CONECT C15 4 C16 C14 O31 H15 CONECT O31 2 C15 C32 CONECT C32 3 O31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 H341 H342 CONECT H4C1 1 C4 CONECT H22 1 N22 CONECT H6C1 1 C6 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H12 1 C12 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H18 1 C18 CONECT H19 1 C19 END HET BC2 82 HETNAM BC2 MACBECIN FORMUL BC2 C30 H42 N2 O8 RESIDUE BC3 29 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 N18 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 C15 CONECT C05 3 C04 C06 C13 CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 C07 N11 H12 CONECT C13 3 C05 N14 H13 CONECT N14 3 C13 C15 HN14 CONECT C15 3 C04 N14 C16 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C02 C16 HN18 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT HN18 1 N18 END HET BC3 29 HETSYN BC3 peldesine,BCX-34 HETNAM BC3 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3 HETNAM 2 BC3 ,2-d]pyrimidin-4-one FORMUL BC3 C12 H11 N5 O1 RESIDUE BC4 31 CONECT CAA 2 CAC H1 CONECT CAC 2 CAA CAD CONECT CAD 4 CAC CAE H2 H3 CONECT CAE 4 CAD CAF H4 H5 CONECT CAF 4 CAE CAG H6 H7 CONECT CAG 4 CAF CAM H8 H9 CONECT CAM 4 CAG SAK CAO H10 CONECT SAK 2 CAM CAH CONECT CAH 4 SAK CAN H11 H12 CONECT CAN 4 CAH CAO NAI H13 CONECT CAO 4 CAM CAN NAJ H14 CONECT NAJ 3 CAO CAL H15 CONECT CAL 3 NAJ OAB NAI CONECT OAB 1 CAL CONECT NAI 3 CAN CAL H16 CONECT H1 1 CAA CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAF CONECT H7 1 CAF CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAM CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAN CONECT H14 1 CAO CONECT H15 1 NAJ CONECT H16 1 NAI END HET BC4 31 HETSYN BC4 biotin acetylene HETNAM BC4 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4- HETNAM 2 BC4 d]imidazol-2(3H)-one FORMUL BC4 C11 H16 N2 O1 S1 RESIDUE BC6 78 CONECT O37 1 C21 CONECT C21 3 O37 C20 N22 CONECT C20 3 C21 C36 C19 CONECT C36 4 C20 H361 H362 H363 CONECT C19 3 C20 C18 H19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C35 C15 H16 CONECT C35 4 C16 H351 H352 H353 CONECT N22 3 C21 C3 H22 CONECT C3 3 N22 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O36 C6 CONECT O36 2 C5 H36 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C3 C1 H2 CONECT C7 4 C1 C8 H7C1 H7C2 CONECT C8 4 C7 C25 C9 H8 CONECT C25 4 C8 H251 H252 H253 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O26 C11 H10 CONECT O26 2 C10 C27 CONECT C27 4 O26 H271 H272 H273 CONECT C11 4 C10 O28 C12 H11 CONECT O28 2 C11 H28 CONECT C12 4 C11 C29 C13 H12 CONECT C29 4 C12 H291 H292 H293 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 H301 H302 H303 CONECT C15 4 C16 C14 O31 H15 CONECT O31 2 C15 C32 CONECT C32 3 O31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 H341 H342 CONECT H22 1 N22 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H36 1 O36 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 CONECT H12 1 C12 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 N34 CONECT H342 1 N34 END HET BC6 78 HETNAM BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-metho HETNAM 2 BC6 xy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]d HETNAM 3 BC6 ocosa-1(22),4,10,18,20-pentaen-9-yl carbamate FORMUL BC6 C28 H42 N2 O6 RESIDUE BCA 97 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1B CONECT C1B 3 S1P O1B C2B CONECT O1B 1 C1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B HO2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B END HET BCA 97 HETNAM BCA 4-HYDROXYBENZOYL COENZYME A FORMUL BCA C28 H40 N7 O18 P3 S1 RESIDUE BCB 138 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC1 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT H2C 1 C2C CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BCB 138 HETNAM BCB BACTERIOCHLOROPHYLL B FORMUL BCB C55 H72 Mg1 N4 O6 2+ RESIDUE BCC 41 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 C10 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C2 C5 C9 CONECT N2 3 C8 HN21 HN22 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O3 2 C1 H20 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 O3 END HET BCC 41 HETNAM BCC (3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3 HETNAM 2 BCC -carboxylic acid FORMUL BCC C16 H20 N2 O3 RESIDUE BCD 147 CONECT C11 4 C21 O51 O47 H11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 C13 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 O42 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 C15 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 O46 C56 H46 CONECT O46 2 C46 C17 CONECT C56 4 C46 O56 C66 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT C17 4 O46 C27 O57 H17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C11 C47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H671 H672 CONECT O67 2 C67 HO67 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT H57 1 C57 CONECT H671 1 C67 CONECT H672 1 C67 CONECT HO67 1 O67 END HET BCD 147 HETSYN BCD CYCLO-HEPTA-AMYLOSE HETNAM BCD BETA-CYCLODEXTRIN FORMUL BCD C42 H70 O35 RESIDUE BCE 35 CONECT CAI 3 CAG CAT HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAH CAT HAJ CONECT CAT 3 CAI CAJ CAU CONECT CAU 3 CAT CAN CAM CONECT CAN 3 CAU CAL HAN CONECT CAL 3 CAN CAS HAL CONECT CAM 3 CAU CAK HAM CONECT CAK 3 CAM CAS HAK CONECT CAS 3 CAL CAK NAO CONECT NAO 3 CAS CAQ HNAO CONECT CAQ 3 NAO OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAE CAP CONECT CAE 2 CAR NAB CONECT NAB 1 CAE CONECT CAP 3 CAR CAA OAD CONECT CAA 4 CAP HAA HAAA HAAB CONECT OAD 2 CAP HOAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HNAO 1 NAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD END HET BCE 35 HETNAM BCE (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide FORMUL BCE C17 H14 N2 O2 RESIDUE BCF 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET BCF 12 HETNAM BCF 1-chloro-2,3,4,5,6-pentafluorobenzene FORMUL BCF C6 Cl1 F5 RESIDUE BCG 40 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT C16 4 N1 H161 H162 H163 CONECT N1 3 C1 C5 C16 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 2 C15 HO3 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 END HET BCG 40 HETSYN BCG BENZOYLECGONINE HETNAM BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CAR HETNAM 2 BCG BOXYLIC ACID FORMUL BCG C16 H19 N1 O4 RESIDUE BCH 32 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 O12 S17 CONECT O12 1 C18 CONECT S17 2 C18 C16 CONECT C16 4 S17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 4 C15 C13 C22 C11 CONECT C13 4 N14 H131 H132 H133 CONECT C22 4 N14 H221 H222 H223 CONECT C11 4 N14 H111 H112 H113 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BCH 32 HETSYN BCH BUTYRYLTHIOCHOLINE HETNAM BCH 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM FORMUL BCH C9 H20 N1 O1 S1 1+ RESIDUE BCK 26 CONECT O13 2 C12 H1 CONECT C12 4 O13 C3 H2 H3 CONECT C3 3 C12 C4 C2 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N1 CONECT N1 3 N5 C14 C2 CONECT C14 4 N1 H5 H6 H7 CONECT C2 3 C3 N1 C6 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 H8 CONECT C10 3 C11 C9 H9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C6 C8 H12 CONECT H1 1 O13 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C4 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C7 END HET BCK 26 HETNAM BCK (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol FORMUL BCK C11 H12 N2 O1 RESIDUE BCL 140 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BCL 140 HETNAM BCL BACTERIOCHLOROPHYLL A FORMUL BCL C55 H74 Mg1 N4 O6 RESIDUE BCM 39 CONECT C5A 3 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 4 C5 O6 N10 C7 CONECT O6 2 C6 HO6 CONECT N10 3 C6 C9 H10 CONECT C9 3 N10 O9 C1 CONECT O9 1 C9 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C1 CONECT C1 4 C9 O2 N8 C1A CONECT N8 3 C1 C7 HN8 CONECT C7 3 C6 N8 O7 CONECT O7 1 C7 CONECT C1A 4 C1 O1A C2A H1A CONECT O1A 2 C1A H1O CONECT C2A 4 C1A C2B O2A C3A CONECT C2B 4 C2A HB1 HB2 HB3 CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A HA1 HA2 CONECT O3A 2 C3A H3O CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO6 1 O6 CONECT H10 1 N10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN8 1 N8 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT H2O 1 O2A CONECT HA1 1 C3A CONECT HA2 1 C3A CONECT H3O 1 O3A END HET BCM 39 HETNAM BCM BICYCLOMYCIN FORMUL BCM C12 H18 N2 O7 RESIDUE BCN 24 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET BCN 24 HETNAM BCN BICINE FORMUL BCN C6 H13 N1 O4 RESIDUE BCO 95 CONECT O9 1 P1 CONECT P1 4 O9 O5 O6 O2 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 C3 H1 CONECT C2 4 C1 O3 C4 H2 CONECT O3 2 C2 HO3 CONECT C4 4 C2 N1 O1 H4 CONECT N1 3 C4 C7 C6 CONECT C7 3 N1 N2 H7 CONECT N2 2 C7 C8 CONECT C8 3 N2 C6 C12 CONECT C6 3 N1 C8 N3 CONECT N3 2 C6 C15 CONECT C15 3 N3 N4 H15 CONECT N4 2 C15 C12 CONECT C12 3 C8 N4 N5 CONECT N5 3 C12 HN5 HN5A CONECT O1 2 C4 C3 CONECT C3 4 C1 O1 C5 H3 CONECT C5 4 C3 O4 H5 H5A CONECT O4 2 C5 P2 CONECT P2 4 O4 O12 O10 O7 CONECT O12 1 P2 CONECT O10 2 P2 HO10 CONECT O7 2 P2 P3 CONECT P3 4 O7 O14 O13 O8 CONECT O14 1 P3 CONECT O13 2 P3 HO13 CONECT O8 2 P3 C11 CONECT C11 4 O8 C9 H11 H11A CONECT C9 4 C11 C13 C14 C10 CONECT C13 4 C9 H13 H13A H13B CONECT C14 4 C9 H14 H14A H14B CONECT C10 4 C9 O11 C16 H10 CONECT O11 2 C10 HO11 CONECT C16 3 C10 O15 N6 CONECT O15 1 C16 CONECT N6 3 C16 C17 HN6 CONECT C17 4 N6 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O16 N7 CONECT O16 1 C19 CONECT N7 3 C19 C20 HN7 CONECT C20 4 N7 C21 H20 H20A CONECT C21 4 C20 S1 H21 H21A CONECT S1 2 C21 C22 CONECT C22 3 S1 O17 C23 CONECT O17 1 C22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT HO10 1 O10 xxCONECT HO13 1 O13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT HN6 1 N6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET BCO 95 HETSYN BCO Butyryl Coenzyme A HETNAM BCO S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl) HETNAM 2 BCO -4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-p HETNAM 3 BCO hosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dime HETNAM 4 BCO thyl-butanoyl]amino]propanoylamino]ethyl] butanethioate FORMUL BCO C25 H42 N7 O17 P3 S1 RESIDUE BCP 13 CONECT CL 1 C6 CONECT C6 3 CL N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 BR N3 CONECT BR 1 C2 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H7 1 N7 CONECT H8 1 C8 END HET BCP 13 HETNAM BCP 2-BROMO-6-CHLORO-PURINE FORMUL BCP C5 H2 Br1 Cl1 N4 RESIDUE BCQ 87 CONECT N3 3 C2 C4 C1 CONECT O6 2 C3 C5 CONECT C2 4 N3 C3 H21 H22 CONECT C3 4 O6 C2 H31 H32 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 O6 C4 H51 H52 CONECT C1 3 N3 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C C03 HA CONECT O 1 C CONECT C 3 CA O N2 CONECT C03 4 CA S04 H031 H032 CONECT C09 4 S04 C12 H091 H092 CONECT S04 4 C03 C09 O05 O06 CONECT C12 3 C09 C16 C13 CONECT C16 4 C12 C18 O15 H16 CONECT C13 3 C12 C17 N14 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C13 H171 H172 H173 CONECT N14 3 C13 O15 HN14 CONECT O15 2 C16 N14 CONECT O05 1 S04 CONECT O06 1 S04 CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CB2 CT HA2 CONECT CB2 4 CA2 CB8 HB21 HB22 CONECT CG2 3 CD1 CD2 CB8 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB8 4 CB2 CG2 HB81 HB82 CONECT C7A 4 CT S1 H7A1 H7A2 CONECT CT 4 CA2 C7A HT1 HT2 CONECT C4A 3 C3A C5A S1 CONECT C1A 3 C2A C6A H1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C4A C2A H3A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT S1 4 C7A C4A O1A O2 CONECT O1A 1 S1 CONECT O2 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN 1 N CONECT HA 1 CA CONECT H031 1 C03 CONECT H032 1 C03 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN14 1 N14 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HT1 1 CT CONECT HT2 1 CT CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A END HET BCQ 87 HETNAM BCQ N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-Y HETNAM 2 BCQ L]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2- HETNAM 3 BCQ (PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-C HETNAM 4 BCQ ARBOXAMIDE FORMUL BCQ C31 H42 N4 O8 S2 RESIDUE BCR 96 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 H11C CONECT C33 4 C5 H331 H332 H333 CONECT C31 4 C1 H311 H312 H313 CONECT C32 4 C1 H321 H322 H323 CONECT C34 4 C9 H341 H342 H343 CONECT C12 3 C11 C13 H12C CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14C CONECT C15 3 C14 C16 H15C CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23C CONECT C24 3 C23 C25 H24C CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 C39 C40 CONECT C35 4 C13 H351 H352 H353 CONECT C36 4 C18 H361 H362 H363 CONECT C37 4 C22 H371 H372 H373 CONECT C38 4 C26 H381 H382 H383 CONECT C39 4 C30 H391 H392 H393 CONECT C40 4 C30 H401 H402 H403 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H12C 1 C12 CONECT H14C 1 C14 CONECT H15C 1 C15 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H23C 1 C23 CONECT H24C 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET BCR 96 HETNAM BCR BETA-CAROTENE FORMUL BCR C40 H56 RESIDUE BCS 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD CZ1 CZ2 CONECT CZ1 3 CE CT1 HZ1 CONECT CZ2 3 CE CT2 HZ2 CONECT CT1 3 CZ1 CH HT1 CONECT CT2 3 CZ2 CH HT2 CONECT CH 3 CT1 CT2 HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HT1 1 CT1 CONECT HT2 1 CT2 CONECT HH 1 CH CONECT HXT 1 OXT END HET BCS 27 HETNAM BCS BENZYLCYSTEINE FORMUL BCS C10 H13 N1 O2 S1 RESIDUE BCT 5 CONECT C 3 O1 O2 O3 CONECT O1 1 C CONECT O2 1 C CONECT O3 2 C HO3 CONECT HO3 1 O3 END HET BCT 5 HETNAM BCT BICARBONATE ION FORMUL BCT C1 H1 O3 1- RESIDUE BCU 24 CONECT O12 2 C11 H1 CONECT C11 4 O12 C2 H2 H3 CONECT C2 4 C11 C3 C1 H4 CONECT C3 4 C2 O4 H5 H6 CONECT O4 2 C3 C5 CONECT C5 3 O4 C10 C6 CONECT C10 3 C5 C9 H7 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C7 3 C8 C6 H10 CONECT C6 3 C5 C7 C1 CONECT C1 4 C2 C6 H11 H12 CONECT H1 1 O12 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 END HET BCU 24 HETSYN BCU (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol HETNAM BCU (3R)-3,4-dihydro-2H-chromen-3-ylmethanol FORMUL BCU C10 H12 O2 RESIDUE BCV 47 CONECT N14 3 C2 H141 H142 CONECT C2 4 N14 C1 C3 H2 CONECT C1 3 C2 O19 O20 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 O15 N11 CONECT O15 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C13 3 C12 O18 N29 CONECT O18 1 C13 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 C33 H371 H372 CONECT C33 4 C32 C37 H331 H332 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 END HET BCV 47 HETNAM BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE FORMUL BCV C14 H23 N3 O6 S1 RESIDUE BCW 91 CONECT C13 4 C12 C14 O19 H13 CONECT C20 4 C14 O21 H20 H20A CONECT C26 4 C23 C25 N30 H26 CONECT C28 4 O24 C27 C45 H28 CONECT C01 4 C02 O06 C07 H01 CONECT C02 4 C01 C03 O17 H02 CONECT C03 4 C02 C04 O08 H03 CONECT C04 4 C03 C05 O09 H04 CONECT C05 4 C04 O06 O10 H05 CONECT O06 2 C01 C05 CONECT C07 4 C01 H07 H07A H07B CONECT O08 2 C03 HO08 CONECT O09 2 C04 HO09 CONECT O10 2 C05 C11 CONECT C11 4 O10 C12 C16 H11 CONECT C12 4 C13 C11 O18 H12 CONECT C14 4 C13 C20 O15 H14 CONECT O15 2 C14 C16 CONECT C16 4 C11 O15 O22 H16 CONECT O17 2 C02 HO17 CONECT O18 2 C12 HO18 CONECT O19 2 C13 HO19 CONECT O21 2 C20 HO21 CONECT O22 2 C16 C23 CONECT C23 4 C26 O22 C27 H23 CONECT O24 2 C28 C25 CONECT C25 4 C26 O24 O29 H25 CONECT C27 4 C28 C23 O34 H27 CONECT O29 2 C25 H451 CONECT N30 3 C26 C31 HN30 CONECT C31 3 N30 C32 O33 CONECT C32 4 C31 H32 H32A H32B CONECT O33 1 C31 CONECT O34 2 C27 C35 CONECT C35 4 O34 O36 C40 H35 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 C44 H37 CONECT C38 4 C37 C39 O43 H38 CONECT C39 4 C38 C40 O42 H39 CONECT C40 4 C35 C39 O41 H40 CONECT O41 2 C40 HO41 CONECT O42 2 C39 HO42 CONECT O43 2 C38 HO43 CONECT C44 4 C37 H44 H44A H44B CONECT C45 4 C28 O46 H45 H45A CONECT O46 2 C45 HO46 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT HO08 1 O08 CONECT HO09 1 O09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN30 1 N30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HO41 1 O41 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT HO46 1 O46 CONECT H451 1 O29 END HET BCW 91 HETNAM BCW 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha- HETNAM 2 BCW L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3 HETNAM 3 BCW )]-2-(acetylamino)-2-deoxy-alpha-D-glucopyranose FORMUL BCW C26 H45 N1 O19 RESIDUE BCX 17 CONECT C 3 CC O OXT CONECT N 3 CA H2 H CONECT CA 4 N CB CC HA CONECT CB 4 CA SG HB HBA CONECT CC 4 C CA HC1 HC2 CONECT SG 2 CB HG CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HG 1 SG CONECT HXT 1 OXT END HET BCX 17 HETNAM BCX (3R)-3-amino-4-sulfanylbutanoic acid FORMUL BCX C4 H9 N1 O2 S1 RESIDUE BCY 29 CONECT N 3 C2 HN1 HN2 CONECT N2 3 N3 C1 C8 CONECT N3 3 N2 C4 C6 CONECT O1 1 C1 CONECT CB 4 C2 HB1 HB2 HB3 CONECT C1 3 N2 O1 C2 CONECT C2 4 N CB C1 C3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N3 C3 H41 H42 CONECT C6 4 N3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N2 C7 C9 H8 CONECT C9 3 C8 O2 H9 CONECT O2 1 C9 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET BCY 29 HETNAM BCY CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE FORMUL BCY C9 H15 N3 O2 RESIDUE BCZ 51 CONECT C2 4 N25 C3 C1 H21 CONECT N25 3 C2 C26 H251 CONECT C26 3 N25 N30 N27 CONECT N30 2 C26 H301 CONECT N27 3 C26 H271 H272 CONECT C3 4 C2 C10 C4 H31 CONECT C10 4 C3 C24 N11 H101 CONECT C24 4 C10 C37 C36 H241 CONECT C37 4 C24 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT C36 4 C24 C39 H361 H362 CONECT C39 4 C36 H391 H392 H393 CONECT N11 3 C10 C13 H111 CONECT C13 3 N11 C15 O14 CONECT C15 4 C13 H151 H152 H153 CONECT O14 1 C13 CONECT C4 4 C3 O9 C5 H41 CONECT O9 2 C4 HO91 CONECT C5 4 C4 C6 C1 H51 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 HO71 CONECT C1 4 C2 C5 H11 H12 CONECT H21 1 C2 CONECT H251 1 N25 CONECT H301 1 N30 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H31 1 C3 CONECT H101 1 C10 CONECT H241 1 C24 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H111 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT HO91 1 O9 CONECT H51 1 C5 CONECT HO71 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 END HET BCZ 51 HETSYN BCZ BCX-1812 HETNAM BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-C HETNAM 2 BCZ YCLOPENTANECARBOXYLIC ACID FORMUL BCZ C15 H28 N4 O4 RESIDUE BD0 54 CONECT C4 3 C6 C3 O5 CONECT C6 3 C4 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C2 CL9 CONECT C10 3 C6 N12 O11 CONECT N12 4 C10 C13 C16 H241 CONECT C13 4 N12 C14 H13 H13A CONECT C15 4 C14 C16 H15 H15A CONECT C17 3 C16 C18 C30 CONECT C20 3 C21 C19 C29 CONECT C21 4 C20 N22 H21 H21A CONECT C24 4 C23 C25 H24 H24A CONECT C28 4 N22 C25 H28 H28A CONECT O1 2 C2 HO1 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H3 CONECT O5 2 C4 HO5 CONECT CL9 1 C8 CONECT O11 1 C10 CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 N12 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N22 3 C21 C28 C23 CONECT C23 4 C24 N22 H23 H23A CONECT C25 4 C24 C28 F26 F27 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C29 3 C20 C30 H29 CONECT C30 3 C17 C29 H30 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H241 1 N12 END HET BD0 54 HETSYN BD0 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin- HETSYN 2 BD0 2-yl]benzyl}-3,3-difluoropyrrolidinium HETNAM BD0 (1S,2R)-1-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-2-{4 HETNAM 2 BD0 -[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl}pyrrolidin HETNAM 3 BD0 ium FORMUL BD0 C22 H24 Cl1 F2 N2 O3 1+ RESIDUE BD1 20 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 O4 O1 H7 CONECT O1 2 C7 HA CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 O1 END HET BD1 20 HETNAM BD1 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE FORMUL BD1 C7 H10 O3 RESIDUE BD2 61 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 H141 H142 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O22 C23 CONECT O22 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 O28 CONECT O28 2 C28 H28 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 O28 END HET BD2 61 HETSYN BD2 BALANOL ANALOG 2 HETNAM BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZ HETNAM 2 BD2 OYL)BENZOATE FORMUL BD2 C27 H26 N2 O6 RESIDUE BD3 62 CONECT C1 3 C2 C3 C14 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C7 CONECT C6 3 C4 C5 H6 CONECT C7 3 C5 O11 N8 CONECT C12 3 N13 C10 H12 CONECT N13 2 C12 HN13 CONECT C15 4 C20 N16 C14 H15 CONECT C17 3 C18 N16 O19 CONECT C18 3 C17 C29 N26 CONECT N22 3 C23 C20 HN22 CONECT C23 4 N22 C24 H23 H23A CONECT C24 3 C23 N25 H24 CONECT C30 4 N26 H30 H30A H30B CONECT C31 4 C32 C33 C34 C28 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT N25 2 C24 HN25 CONECT C20 3 C15 N22 O21 CONECT O21 1 C20 CONECT N16 3 C15 C17 HN16 CONECT O19 1 C17 CONECT C29 3 C18 C28 H29 CONECT C28 3 C31 C29 N27 CONECT N27 2 C28 N26 CONECT N26 3 C18 C30 N27 CONECT C14 4 C1 C15 H14 H14A CONECT O11 2 C7 C10 CONECT C10 3 C12 O11 N9 CONECT N9 2 C10 N8 CONECT N8 2 C7 N9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HN25 1 N25 CONECT HN16 1 N16 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H14A 1 C14 END HET BD3 62 HETNAM BD3 Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl HETNAM 2 BD3 ]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-ox HETNAM 3 BD3 adiazol-2-yl}-L-phenylalaninamide FORMUL BD3 C23 H28 N8 O3 RESIDUE BD4 43 CONECT O23 1 C20 CONECT C20 3 O23 N21 C12 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 O24 C13 CONECT O24 1 C22 CONECT C13 3 C22 C12 C9 CONECT C12 3 C20 C13 C11 CONECT C11 3 C12 C15 C10 CONECT C15 4 C11 H151 H152 H153 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C5 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C14 C2 CONECT C14 4 C1 H141 H142 H143 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 N7 CONECT N7 3 C8 C4 C16 CONECT C16 4 N7 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT H21 1 N21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 END HET BD4 43 HETNAM BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1 HETNAM 2 BD4 ,3(2H,6H)-DIONE FORMUL BD4 C19 H19 N3 O2 RESIDUE BD5 81 CONECT C43 3 C42 C38 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 O44 C40 CONECT O44 2 C41 HO44 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C43 C39 C37 CONECT C37 4 C38 C35 H37 H37A CONECT C35 4 C37 C36 N33 H35 CONECT C36 3 C35 O45 O46 CONECT O45 2 C36 H351 CONECT O46 1 C36 CONECT N33 3 C35 C32 HN33 CONECT C32 3 N33 O34 C24 CONECT O34 1 C32 CONECT C24 4 C32 C25 N22 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT N22 3 C24 C21 HN22 CONECT C21 3 N22 O23 C12 CONECT O23 1 C21 CONECT C12 4 C21 C13 N10 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 O20 C16 CONECT O20 2 C17 HO20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N10 3 C12 C9 HN10 CONECT C9 3 N10 O11 O8 CONECT O11 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C3 H7 H7A CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H43 1 C43 CONECT H42 1 C42 CONECT HO44 1 O44 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H35 1 C35 CONECT HN33 1 N33 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT HN22 1 N22 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H351 1 O45 END HET BD5 81 HETNAM BD5 N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyro HETNAM 2 BD5 sine FORMUL BD5 C35 H35 N3 O8 RESIDUE BD6 85 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O NBC CONECT O 1 C CONECT NBC 3 C OAF HNBC CONECT OAF 2 NBC HOAF CONECT N 3 CA CBK HN CONECT CBK 3 N OAD CBU CONECT OAD 1 CBK CONECT CBU 4 CBK CAZ NBV HBU CONECT CAZ 4 CBU CBN HAZ HAZA CONECT CBN 3 CAZ CAQ CAR CONECT CAQ 3 CBN CAK HAQ CONECT CAK 3 CAQ CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CBN CAL HAR CONECT NBV 3 CBU CAA CBL CONECT CAA 4 NBV HAA HAAA HAAB CONECT CBL 3 NBV OAE CBT CONECT OAE 1 CBL CONECT CBT 4 CBL CAY NBD HBT CONECT CAY 4 CBT CBO HAY HAYA CONECT CBO 3 CAY CAV NBB CONECT CAV 3 CBO NBF HAV CONECT NBF 2 CAV CAS CONECT CAS 3 NBF NBB HAS CONECT NBB 3 CBO CAS HNBB CONECT NBD 3 CBT CBI HNBD CONECT CBI 3 NBD OAB OBH CONECT OAB 1 CBI CONECT OBH 2 CBI CAX CONECT CAX 4 OBH CBM HAX HAXA CONECT CBM 3 CAX CAO CAP CONECT CAO 3 CBM CAI HAO CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAP HAJ CONECT CAP 3 CBM CAJ HAP CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HNBC 1 NBC CONECT HOAF 1 OAF CONECT HN 1 N CONECT HBU 1 CBU CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBT 1 CBT CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAV 1 CAV CONECT HAS 1 CAS CONECT HNBB 1 NBB CONECT HNBD 1 NBD CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 CAP END HET BD6 85 HETNAM BD6 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala HETNAM 2 BD6 nyl-N-hydroxy-L-tryptophanamide FORMUL BD6 C35 H37 N7 O6 RESIDUE BD7 82 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O NBC CONECT O 1 C CONECT NBC 3 C OAF HNBC CONECT OAF 2 NBC HOAF CONECT N 3 CA CBJ HN CONECT CBJ 3 N OAD CBS CONECT OAD 1 CBJ CONECT CBS 4 CBJ CBA NBT HBS CONECT CBA 4 CBS CBN HBAA HBAB CONECT CBN 3 CBA CAP CAQ CONECT CAP 3 CBN CAL HAP CONECT CAL 3 CAP CAI HAL CONECT CAI 3 CAL CAM HAI CONECT CAM 3 CAI CAQ HAM CONECT CAQ 3 CBN CAM HAQ CONECT NBT 3 CBS CAA CBK CONECT CAA 4 NBT HAA HAAA HAAB CONECT CBK 3 NBT OAE CBR CONECT OAE 1 CBK CONECT CBR 4 CBK CAZ NBD HBR CONECT CAZ 4 CBR CBP HAZ HAZA CONECT CBP 3 CAZ CAW NBB CONECT CAW 3 CBP NBF HAW CONECT NBF 2 CAW CAV CONECT CAV 3 NBF NBB HAV CONECT NBB 3 CBP CAV HNBB CONECT NBD 3 CBR CBH HNBD CONECT CBH 3 NBD OAB OBG CONECT OAB 1 CBH CONECT OBG 2 CBH CAX CONECT CAX 4 OBG CBM HAX HAXA CONECT CBM 3 CAX CAN CAO CONECT CAN 3 CBM CAJ HAN CONECT CAJ 3 CAN CAH HAJ CONECT CAH 3 CAJ CAK HAH CONECT CAK 3 CAH CAO HAK CONECT CAO 3 CBM CAK HAO CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HNBC 1 NBC CONECT HOAF 1 OAF CONECT HN 1 N CONECT HBS 1 CBS CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBR 1 CBR CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HNBB 1 NBB CONECT HNBD 1 NBD CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAO 1 CAO END HET BD7 82 HETNAM BD7 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala HETNAM 2 BD7 nyl-N-hydroxy-L-tyrosinamide FORMUL BD7 C33 H36 N6 O7 RESIDUE BD8 112 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAW 4 CAA CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBQ HBE HBEA CONECT CBQ 3 CBE OAC NBM CONECT OAC 1 CBQ CONECT NBM 3 CBQ CCA HNBM CONECT CCA 4 NBM CBJ CBS HCA CONECT CBJ 4 CCA CBY HBJ HBJA CONECT CBY 3 CBJ CAV NBL CONECT CAV 3 CBY NBP HAV CONECT NBP 3 CAV CAU HNBP CONECT CAU 3 NBP NBL HAU CONECT NBL 2 CBY CAU CONECT CBS 3 CCA OAE N CONECT OAE 1 CBS CONECT N 3 CBS CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBF CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O NBO CONECT O 1 C CONECT NBO 3 C CCB HNBO CONECT CCB 4 NBO CBI CBT HCB CONECT CBI 4 CCB CBW HBI HBIA CONECT CBW 3 CBI CAS CAT CONECT CAS 3 CBW CAQ HAS CONECT CAQ 3 CAS CBU HAQ CONECT CBU 3 CAQ OAG CAR CONECT OAG 2 CBU HOAG CONECT CAR 3 CBU CAT HAR CONECT CAT 3 CBW CAR HAT CONECT CBT 3 CCB OAF NCC CONECT OAF 1 CBT CONECT NCC 3 CBT CAB CBG CONECT CAB 4 NCC HAB HABA HABB CONECT CBG 4 NCC CBF HBG HBGA CONECT CBF 4 CBG CBX HBFA HBFB CONECT CBX 3 CBF CAP NBK CONECT CAP 3 CBX CAL HAP CONECT CAL 3 CAP CAI HAL CONECT CAI 3 CAL CAM HAI CONECT CAM 3 CAI NBK HAM CONECT NBK 2 CBX CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HNBM 1 NBM CONECT HCA 1 CCA CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HAV 1 CAV CONECT HNBP 1 NBP CONECT HAU 1 CAU CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBF 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HNBO 1 NBO CONECT HCB 1 CCB CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 CAM END HET BD8 112 HETNAM BD8 N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-py HETNAM 2 BD8 ridin-2-ylethyl)-L-tyrosinamide FORMUL BD8 C43 H57 N7 O5 RESIDUE BD9 109 CONECT C11 4 C10 H11 H11A H11B CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C1 4 C9 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C12 HN1 CONECT C12 4 N1 C27 C13 H12 CONECT C27 4 C12 C28 H27 H27A CONECT C28 3 C27 C29 N7 CONECT C29 3 C28 N6 H29 CONECT N6 2 C29 C30 CONECT C30 3 N6 N7 H30 CONECT N7 3 C28 C30 HN7 CONECT C13 3 C12 O2 N2 CONECT O2 1 C13 CONECT N2 3 C13 C14 HN2 CONECT C14 4 N2 C31 C15 H14 CONECT C31 4 C14 C32 H31 H31A CONECT C32 3 C31 C33 N9 CONECT C33 3 C32 N8 H33 CONECT N8 3 C33 C34 HN8 CONECT C34 3 N8 N9 H34 CONECT N9 2 C32 C34 CONECT C15 3 C14 O3 N3 CONECT O3 1 C15 CONECT N3 3 C15 C16 HN3 CONECT C16 4 N3 C17 C18 H16 CONECT C17 4 C16 C38 H17 H17A CONECT C38 3 C17 C37 C39 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 O5 C40 CONECT O5 2 C35 HO5 CONECT C40 3 C35 C39 H40 CONECT C39 3 C38 C40 H39 CONECT C18 3 C16 O4 N4 CONECT O4 1 C18 CONECT N4 3 C18 C19 C20 CONECT C19 4 N4 H19 H19A H19B CONECT C20 4 N4 C21 H20 H20A CONECT C21 4 C20 C24 H21 H21A CONECT C24 3 C21 C25 N5 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C22 H26 CONECT C22 3 C26 C23 H22 CONECT C23 3 C22 N5 H23 CONECT N5 2 C24 C23 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HN7 1 N7 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT HN8 1 N8 CONECT H34 1 C34 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HO5 1 O5 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 END HET BD9 109 HETNAM BD9 N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridi HETNAM 2 BD9 n-2-ylethyl)-L-tyrosinamide FORMUL BD9 C40 H55 N9 O5 RESIDUE BDA 150 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 H12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1B CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3B CONECT N3' 4 C3' C7' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C7' 4 N3' C8' H7'1 H7'2 CONECT C8' 3 C7' C9A C9B CONECT C9A 3 C8' C1A H9A CONECT C9B 3 C8' C1C H9B CONECT C1B 3 C2B CK' H1' CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C4B CL' CONECT C5B 3 C4B C6B CK' CONECT C6B 3 C5B O6' C7B CONECT O6' 1 C6B CONECT C7B 3 C6B C8B CI' CONECT C8B 3 C7B O8' C9' CONECT O8' 2 C8B HO8' CONECT C9' 3 C8B CA' CG' CONECT CA' 4 C9' OA' CB' H10' CONECT OA' 2 CA' C1D CONECT CB' 4 CA' CC' HL'1 HL'2 CONECT CC' 4 CB' OC' CD' CF' CONECT OC' 2 CC' H12' CONECT CD' 3 CC' OD' CE' CONECT OD' 1 CD' CONECT CE' 4 CD' HK'1 HK'2 HK'3 CONECT CF' 4 CC' CG' HJ'1 HJ'2 CONECT CG' 3 C9' CF' CH' CONECT CH' 3 CG' OH' CI' CONECT OH' 2 CH' H17' CONECT CI' 3 C7B CH' CJ' CONECT CJ' 3 CI' OJ' CK' CONECT OJ' 1 CJ' CONECT CK' 3 C1B C5B CJ' CONECT CL' 4 O4B HI'1 HI'2 HI'3 CONECT C1D 4 OA' C2D O5D H1D CONECT C2D 4 C1D C3D H2B H2D CONECT C3D 4 C2D N3D C4D H3D CONECT N3D 4 C3D C7D HNB HND CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HO4A CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D H6B H6D H6E CONECT C7D 4 N3D C8D H7B H7D CONECT C8D 3 C7D C1A C1C CONECT C1A 3 C9A C8D H9A' CONECT C1C 3 C9B C8D H9B' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1B 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3B 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT HO8' 1 O8' CONECT H10' 1 CA' CONECT HL'1 1 CB' CONECT HL'2 1 CB' CONECT H12' 1 OC' CONECT HK'1 1 CE' CONECT HK'2 1 CE' CONECT HK'3 1 CE' CONECT HJ'1 1 CF' CONECT HJ'2 1 CF' CONECT H17' 1 OH' CONECT HI'1 1 CL' CONECT HI'2 1 CL' CONECT HI'3 1 CL' CONECT H1D 1 C1D CONECT H2B 1 C2D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HNB 1 N3D CONECT HND 1 N3D CONECT H4D 1 C4D CONECT HO4A 1 O4D CONECT H5D 1 C5D CONECT H6B 1 C6D CONECT H6D 1 C6D CONECT H6E 1 C6D CONECT H7B 1 C7D CONECT H7D 1 C7D CONECT H9A' 1 C1A CONECT H9B' 1 C1C END HET BDA 150 HETSYN BDA WP631 HETNAM BDA 4-METHYLBENZYL-N-BIS[DAUNOMYCIN] FORMUL BDA C62 H66 N2 O20 2+ RESIDUE BDB 30 CONECT B1 3 OB1 OB2 CP1 CONECT OB1 2 B1 HO11 CONECT OB2 2 B1 HO21 CONECT CP1 3 B1 CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CP5 CB1 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT CB1 3 CP4 CB2 CB6 CONECT CB2 3 CB1 CB3 HB21 CONECT CB3 3 CB2 CB4 HB31 CONECT CB4 3 CB3 CB5 B2 CONECT CB5 3 CB4 CB6 HB51 CONECT CB6 3 CB1 CB5 HB61 CONECT B2 3 CB4 OH1 OH2 CONECT OH1 2 B2 HH11 CONECT OH2 2 B2 HH21 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HC51 1 CP5 CONECT HC61 1 CP6 CONECT HB21 1 CB2 CONECT HB31 1 CB3 CONECT HB51 1 CB5 CONECT HB61 1 CB6 CONECT HH11 1 OH1 CONECT HH21 1 OH2 END HET BDB 30 HETNAM BDB 4,4'-BIPHENYLDIBORONIC ACID FORMUL BDB C12 H12 B2 O4 RESIDUE BDC 108 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C13 C11 N9 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C14 3 C5 C13 N10 CONECT C13 3 C8 C9 C14 CONECT C11 3 C9 C1 C12 CONECT C12 3 C4 C11 N10 CONECT N10 2 C14 C12 CONECT N9 3 C9 CE1 H9 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT CE1 4 N9 CE2 HE11 HE12 CONECT CE3 4 CE2 CE4 HE31 HE32 CONECT CE2 4 CE1 CE3 HE21 HE22 CONECT CE4 4 CE3 CF4 HE41 HE42 CONECT ND1 3 CD1 CD2 HD1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT CF4 4 CE4 CF3 H4'1 H4'2 CONECT CF3 4 CF4 CF2 H3'1 H3'2 CONECT CF2 4 CF3 CF1 H2'1 H2'2 CONECT CF1 4 CF2 N9' H1'1 H1'2 CONECT N9' 3 CF1 C9' H9' CONECT C5' 3 C6' CE' H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' CD' H8' CONECT C9' 3 N9' CD' CB' CONECT C1' 3 C2' CB' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' CC' CB1 CONECT CE' 3 C5' CD' NA' CONECT CD' 3 C8' C9' CE' CONECT CB' 3 C9' C1' CC' CONECT CC' 3 C4' CB' NA' CONECT NA' 2 CE' CC' CONECT CB1 3 C4' O1X NB1 CONECT O1X 1 CB1 CONECT NB1 3 CB1 CB2 HD1' CONECT CB2 4 NB1 CB3 H'21 H'22 CONECT CB3 4 CB2 NB2 H'31 H'32 CONECT NB2 3 CB3 CB7 CB8 CONECT CB7 4 NB2 H'71 H'72 H'73 CONECT CB8 4 NB2 H'81 H'82 H'83 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 N9 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE41 1 CE4 CONECT HE42 1 CE4 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 CONECT H4'1 1 CF4 CONECT H4'2 1 CF4 CONECT H3'1 1 CF3 CONECT H3'2 1 CF3 CONECT H2'1 1 CF2 CONECT H2'2 1 CF2 CONECT H1'1 1 CF1 CONECT H1'2 1 CF1 CONECT H9' 1 N9' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HD1' 1 NB1 CONECT H'21 1 CB2 CONECT H'22 1 CB2 CONECT H'31 1 CB3 CONECT H'32 1 CB3 CONECT H'71 1 CB7 CONECT H'72 1 CB7 CONECT H'73 1 CB7 CONECT H'81 1 CB8 CONECT H'82 1 CB8 CONECT H'83 1 CB8 END HET BDC 108 HETSYN BDC BIS-DACA HETNAM BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBO HETNAM 2 BDC XAMIDE FORMUL BDC C44 H54 N8 O2 RESIDUE BDD 39 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 BR H121 H122 CONECT BR 1 C12 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET BDD 39 HETNAM BDD BROMO-DODECANOL FORMUL BDD C12 H25 Br1 O1 RESIDUE BDE 30 CONECT CAE 3 CAF CAD HAE CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF NAB HAA CONECT NAB 2 CAA CAC CONECT CAC 3 NAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAD OAU NAH CONECT OAU 1 CAG CONECT NAH 3 CAG NAI HAH CONECT NAI 2 NAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL BRAT CAN CONECT BRAT 1 CAM CONECT CAN 3 CAM OAS CAO CONECT OAS 2 CAN HAS CONECT CAO 3 CAN BRAR CAP CONECT BRAR 1 CAO CONECT CAP 3 CAK CAO OAQ CONECT OAQ 2 CAP HAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAH 1 NAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS 1 OAS CONECT HAQ 1 OAQ END HET BDE 30 HETNAM BDE N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NIC HETNAM 2 BDE OTINOHYDRAZIDE FORMUL BDE C13 H9 Br2 N3 O3 RESIDUE BDF 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C2 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BDF 24 HETNAM BDF BETA-D-FRUCTOPYRANOSE FORMUL BDF C6 H12 O6 RESIDUE BDG 26 CONECT C5 4 O5 C4 C6 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET BDG 26 HETNAM BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL BDG C6 H14 N2 O4 RESIDUE BDH 33 CONECT O1 2 C4 HO1 CONECT O2 1 C4 CONECT O3 1 C3 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C3 C5 HN2 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O3 N2 C2 CONECT C4 3 O1 O2 C1 CONECT C5 4 N2 C7 CB H5 CONECT C7 3 O4 O5 C5 CONECT CB 4 C5 CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET BDH 33 HETNAM BDH L-BETA-ASPARTYLHISTIDINE FORMUL BDH C10 H14 N4 O5 RESIDUE BDI 27 CONECT N1 2 C1 C3 CONECT C1 3 N1 C6 N2 CONECT C6 4 C1 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 HC91 HC92 HC93 CONECT N2 3 C1 C2 HN2 CONECT C2 3 N2 C4 C3 CONECT C4 3 C2 N5 O3 CONECT N5 3 C4 N4 HN5 CONECT N4 3 N5 C5 HN4 CONECT C5 3 N4 O1 C3 CONECT O1 1 C5 CONECT C3 3 N1 C2 C5 CONECT O3 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT HN4 1 N4 END HET BDI 27 HETNAM BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIO HETNAM 2 BDI NE FORMUL BDI C9 H12 N4 O2 RESIDUE BDJ 31 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 C3 H1 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 3 C1 C2 C6 CONECT C3 4 N1 C2 C4 C5 CONECT N3 2 C1 H2 CONECT C4 4 C3 H3 H4 H5 CONECT C5 4 C3 H6 H7 H8 CONECT C6 4 N2 C7 H9 H10 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C7 C11 H14 CONECT CL1 1 C11 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C12 END HET BDJ 31 HETNAM BDJ (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidi HETNAM 2 BDJ n-4-one FORMUL BDJ C12 H14 Cl1 N3 O1 RESIDUE BDK 67 CONECT C1 4 C2 C17 F1 F2 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 C13 N2 N3 CONECT C13 3 C12 C14 S1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S1 H16 CONECT C17 3 C1 N5 O4 CONECT C18 4 C19 N5 H181 H182 CONECT C19 4 C18 N6 H191 H192 CONECT C20 4 C21 N6 H201 H202 CONECT C21 4 C20 O5 H211 H212 CONECT C22 4 C23 O5 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 HN41 HN42 CONECT N5 3 C17 C18 HN5 CONECT N6 3 C19 C20 C23 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 C17 CONECT O5 2 C21 C22 CONECT F1 1 C1 CONECT F2 1 C1 CONECT S1 2 C13 C16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN1 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 END HET BDK 67 HETNAM BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-Y HETNAM 2 BDK L)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLIN HETNAM 3 BDK O ETHYL)CARBAMOYL]PROPYL]ACETAMIDE FORMUL BDK C23 H30 F2 N6 O5 S1 RESIDUE BDL 45 CONECT O4 1 C15 CONECT C15 3 O4 O3 C17 CONECT O3 2 C15 HO3 CONECT C17 4 C15 C16 N1 H17 CONECT C16 4 C17 C14 H16 H16A CONECT C14 4 C16 C18 C13 H14 CONECT C18 4 C14 H18 H18A H18B CONECT C13 4 C14 H13 H13A H13B CONECT N1 3 C17 S1 HN1 CONECT S1 4 N1 O1 O2 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C7 3 S1 C5 C6 CONECT C5 3 C7 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C1 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 C9 C8 CONECT C9 3 C2 C12 H9 CONECT C12 3 C9 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C2 C10 H8 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HO3 1 O3 END HET BDL 45 HETSYN BDL (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid HETNAM BDL N-(biphenyl-4-ylsulfonyl)-D-leucine FORMUL BDL C18 H21 N1 O4 S1 RESIDUE BDM 55 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C15 CONECT C11 3 C10 BR11 C12 CONECT BR11 1 C11 CONECT C12 3 C11 O12 C13 CONECT O12 2 C12 C14 CONECT C13 3 C8 C12 H13 CONECT C14 4 O12 H141 H142 H143 CONECT C15 4 O10 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C21 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C22 H201 H202 CONECT C21 3 C18 OXV OXW CONECT OXV 1 C21 CONECT OXW 1 C21 CONECT C22 3 C20 OX5 OX6 CONECT OX5 1 C22 CONECT OX6 1 C22 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET BDM 55 HETNAM BDM BRODIMOPRIM-4,6-DICARBOXYLATE FORMUL BDM C20 H24 Br1 N4 O6 1- RESIDUE BDN 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N1 N2 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BDN 17 HETNAM BDN BENZAMIDINE FORMUL BDN C7 H8 N2 RESIDUE BDO 40 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 C3 H1 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 3 C1 C2 C6 CONECT C3 4 N1 C2 C4 C5 CONECT N3 2 C1 H2 CONECT C4 4 C3 C15 H3 H4 CONECT C5 4 C3 H5 H6 H7 CONECT C6 4 N2 C7 H8 H9 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C7 C11 H13 CONECT C13 4 C15 H14 H15 H16 CONECT C14 4 C15 H17 H18 H19 CONECT C15 4 C4 C13 C14 H20 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT CL1 1 C11 END HET BDO 40 HETNAM BDO (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methyl HETNAM 2 BDO propyl)imidazolidin-4-one FORMUL BDO C15 H20 Cl1 N3 O1 RESIDUE BDP 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O1 2 C1 HA CONECT O6B 2 C6 H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT HA 1 O1 CONECT H6B 1 O6B END HET BDP 23 HETSYN BDP D-GLUCURONIC ACID HETNAM BDP BETA-D-GLUCOPYRANURONIC ACID FORMUL BDP C6 H10 O7 RESIDUE BDQ 60 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C9 CONECT O2 1 C22 CONECT C3 3 C1 O1 N2 CONECT N3 2 C2 HN3 CONECT C4 4 C1 H4 H4A H4B CONECT N4 3 C16 C22 HN4 CONECT C5 4 C1 C6 H5 H5A CONECT N5 3 C17 C22 HN5 CONECT C6 4 C5 C7 C8 H6 CONECT N6 1 C24 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 N4 C13 H16 H16A CONECT C17 3 N5 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C20 3 C18 C23 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 O2 N4 N5 CONECT C23 3 C20 C21 C24 CONECT C24 2 N6 C23 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET BDQ 60 HETNAM BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2- HETNAM 2 BDQ methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea FORMUL BDQ C24 H28 N6 O2 RESIDUE BDR 20 CONECT C4 4 O C3 C5 H4 CONECT O 2 C4 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 H5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5 1 O5 END HET BDR 20 HETNAM BDR BETA-D-RIBOFURANOSYL FORMUL BDR C5 H10 O5 RESIDUE BDS 46 CONECT C1 4 C2 C5 C15 HC11 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HXT2 CONECT C5 4 C1 C6 HC51 HC52 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 O10 C13 CONECT O10 2 C9 C11 CONECT C11 4 O10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 C9 O12 C14 CONECT C14 3 C6 C13 H141 CONECT C15 4 C1 C16 C19 H151 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HXT1 CONECT C19 4 C15 C20 H191 H192 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C20 C27 H281 CONECT HC11 1 C1 CONECT HXT2 1 O4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT HXT1 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 END HET BDS 46 HETNAM BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID FORMUL BDS C20 H18 O8 RESIDUE BDT 51 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BDT 51 HETSYN BDT (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one HETNAM BDT 5-beta-DIHYDROTESTOSTERONE FORMUL BDT C19 H30 O2 RESIDUE BDU 66 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CX2 CO2 CONECT CO2 4 OX2 HO21 HO22 HO23 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C1G CONECT O12 1 C12 CONECT C1G 3 C12 CD1 CD2 CONECT CD1 3 C1G CE1 HD1 CONECT CE1 3 CD1 C1Z HE1 CONECT CD2 3 C1G CE2 HD2 CONECT CE2 3 CD2 C1Z HE2 CONECT C1Z 3 CE1 CE2 C2G CONECT C2G 3 C1Z CY1 CY2 CONECT CY1 3 C2G CG1 HY1 CONECT CY2 3 C2G CG2 HY2 CONECT CG1 3 CY1 C2Z HG1 CONECT CG2 3 CY2 C2Z HG2 CONECT C2Z 3 CG1 CG2 H2Z CONECT H1B 1 O1B CONECT HO21 1 CO2 CONECT HO22 1 CO2 CONECT HO23 1 CO2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT H2Z 1 C2Z END HET BDU 66 HETNAM BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC FORMUL BDU C25 H30 N2 O9 RESIDUE BDV 61 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C9 CONECT O2 1 C20 CONECT C3 3 C1 O1 N2 CONECT N3 2 C2 HN3 CONECT C4 4 C1 H4 H4A H4B CONECT N4 3 C16 C20 HN4 CONECT C5 4 C1 C6 H5 H5A CONECT N5 3 C17 C20 HN5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 N4 C13 H16 H16A CONECT C17 4 N5 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C21 H19 H19A CONECT C20 3 O2 N4 N5 CONECT C21 4 C19 H21 H21A H21B CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET BDV 61 HETNAM BDV 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylprop HETNAM 2 BDV yl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea FORMUL BDV C21 H33 N5 O2 RESIDUE BDW 88 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C7 CONECT O2 1 C25 CONECT C3 3 C1 O1 N2 CONECT N3 2 C2 HN3 CONECT C4 4 C1 C6 H4 H4A CONECT N4 3 C22 C23 C25 CONECT C5 4 C1 C19 H5 H5A CONECT N5 3 C24 C25 HN5 CONECT C6 4 C4 C14 C18 H6 CONECT C7 4 N2 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C6 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C6 C17 H18 H18A CONECT C19 4 C5 C29 H19 H19A CONECT C22 4 N4 C11 H22 H22A CONECT C23 4 N4 C24 H23 H23A CONECT C24 4 N5 C23 C26 H24 CONECT C25 3 O2 N4 N5 CONECT C26 4 C24 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C19 C30 C34 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C29 C33 H34 H34A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET BDW 88 HETNAM BDW (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexyl HETNAM 2 BDW methyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4 HETNAM 3 BDW -propylimidazolidin-2-one FORMUL BDW C32 H49 N5 O2 RESIDUE BDX 56 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 C2 C19 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT N2 3 C1 C3 HN2 CONECT C3 4 C2 N2 C4 C11 CONECT N3 2 C1 HN3 CONECT C4 4 C3 C12 H4 H4A CONECT C5 4 C6 C10 C11 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C5 C9 H10 H10A CONECT C11 4 C3 C5 H11 H11A CONECT C12 4 C4 C13 H12 H12A CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 4 N1 H19 H19A H19B CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BDX 56 HETNAM BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-im HETNAM 2 BDX ino-3-methylimidazolidin-4-one FORMUL BDX C19 H33 N3 O1 RESIDUE BDY 66 CONECT N1 3 C2 HN1 HN1A CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N6 C18 CONECT C7 3 C2 N6 N8 CONECT C10 3 C9 C11 C16 CONECT C13 3 C11 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C24 3 C21 O25 N26 CONECT C28 4 C27 C29 H28 H28A CONECT C2 3 N1 N3 C7 CONECT N6 2 C5 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 C10 N8 H9 H9A CONECT C11 3 C10 C13 CL12 CONECT CL12 1 C11 CONECT C14 3 C13 C15 H14 CONECT C16 3 C10 C15 CL17 CONECT CL17 1 C16 CONECT C18 3 C5 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT O25 1 C24 CONECT N26 3 C24 C27 C30 CONECT C27 4 C28 N26 H27 H27A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 N26 C29 C31 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C36 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 N32 C35 H36 H36A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET BDY 66 HETNAM BDY N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-y HETNAM 2 BDY lmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-di HETNAM 3 BDY amine FORMUL BDY C27 H30 Cl2 N6 O1 RESIDUE BDZ 91 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAY CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CAA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 O2 CAB OAJ HAA CONECT CAB 4 CAA CAC OAG HAB CONECT CAC 4 CAB CAD OAH HAC CONECT CAD 4 CAC CAE OAI HAD CONECT CAE 4 CAD CAF OAJ HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAB HOAG CONECT OAH 2 CAC HOAH CONECT OAI 2 CAD HOAI CONECT OAJ 2 CAA CAE CONECT CAV 4 CAW OBE OBH HAV CONECT CAW 4 CAV CAX NBD HAW CONECT CAX 4 CAW CAY OBF HAX CONECT CAY 4 O1 CAX CAZ HAY CONECT CAZ 4 CAY CBA OBH HAZ CONECT CBA 4 CAZ OBI HBA HBAA CONECT CBB 3 CBC NBD OBJ CONECT CBC 4 CBB HBC HBCA HBCB CONECT NBD 3 CAW CBB HNBD CONECT OBE 2 CAV H45 CONECT OBF 2 CAX CBK CONECT OBH 2 CAV CAZ CONECT OBI 2 CBA HOBI CONECT OBJ 1 CBB CONECT CBK 4 OBF CBL OBT HBK CONECT CBL 4 CBK CBM OBQ HBL CONECT CBM 4 CBL CBN OBR HBM CONECT CBN 4 CBM CBO OBS HBN CONECT CBO 4 CBN CBP OBT HBO CONECT CBP 4 CBO HBP HBPA HBPB CONECT OBQ 2 CBL HOBQ CONECT OBR 2 CBM HOBR CONECT OBS 2 CBN HOBS CONECT OBT 2 CBK CBO CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HNBD 1 NBD CONECT HOBI 1 OBI CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBPB 1 CBP CONECT HOBQ 1 OBQ CONECT HOBR 1 OBR CONECT HOBS 1 OBS CONECT H45 1 OBE END HET BDZ 91 HETNAM BDZ 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha- HETNAM 2 BDZ L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4 HETNAM 3 BDZ )]-2-(acetylamino)-2-deoxy-beta-D-glucopyranose FORMUL BDZ C26 H45 N1 O19 RESIDUE BE0 22 CONECT N1 3 S1 CB1 CB2 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 N2 CONECT O2 1 S1 CONECT N2 3 S1 HN2 HN2A CONECT CB1 4 N1 CC1 HB1 HB1A CONECT CC1 4 CB1 CD1 HC1 HC1A CONECT CD1 4 CC1 CC2 HD1 HD1A CONECT CC2 4 CD1 CB2 HC2 HC2A CONECT CB2 4 N1 CC2 HB2 HB2A CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HC1 1 CC1 CONECT HC1A 1 CC1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HC2 1 CC2 CONECT HC2A 1 CC2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 END HET BE0 22 HETNAM BE0 piperidine-1-sulfonamide FORMUL BE0 C5 H12 N2 O2 S1 RESIDUE BE1 21 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N CONECT C3 4 C4 N H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O2 1 C2 CONECT N 3 C2 C3 BR CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT BR 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET BE1 21 HETNAM BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE FORMUL BE1 C4 H9 Br1 N1 O5 P1 RESIDUE BE2 17 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT N2 3 C2 HN21 HN22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BE2 17 HETNAM BE2 2-AMINOBENZOIC ACID FORMUL BE2 C7 H7 N1 O2 RESIDUE BE3 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 F50 CONECT C06 3 C01 C05 H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 F49 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C09 CONECT F50 1 C05 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE3 88 HETSYN BE3 INHIBITOR BEA403 HETNAM BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND HETNAM 2 BE3 AN-2-OL] FORMUL BE3 C38 H38 F2 N2 O8 RESIDUE BE4 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 F50 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 F49 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C10 CONECT F50 1 C04 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE4 88 HETSYN BE4 INHIBITOR BEA403 HETNAM BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE4 DROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE4 -YL]HEXANEDIAMIDE FORMUL BE4 C38 H36 F4 N2 O8 RESIDUE BE5 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 F50 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 F49 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C09 CONECT F50 1 C05 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE5 88 HETSYN BE5 HIV-1 INHIBITOR HETNAM BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE5 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE5 -YL]HEXANEDIAMIDE FORMUL BE5 C38 H36 F4 N2 O8 RESIDUE BE6 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 F50 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 F49 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C11 CONECT F50 1 C03 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE6 88 HETSYN BE6 HIV-1 INHIBITOR HETNAM BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE6 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE6 -YL]HEXANEDIAMIDE FORMUL BE6 C38 H36 F4 N2 O8 RESIDUE BE7 16 CONECT C1 3 C2 O9 O8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 HG CONECT C6 3 C5 C7 H6 CONECT O9 2 C1 HO9 CONECT O8 1 C1 CONECT C7 3 C2 C6 H7 CONECT HG 2 C5 CL1 CONECT CL1 1 HG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H7 1 C7 END HET BE7 16 HETSYN BE7 P-CHLOROMERCURIBENZOIC ACID HETNAM BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY FORMUL BE7 C7 H5 Cl1 Hg1 O2 RESIDUE BE8 97 CONECT C1 3 O2 N3 N16 CONECT C6 4 C7 C8 C9 C4 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C11 4 N10 H11 H11A H11B CONECT O2 1 C1 CONECT C4 4 C6 C5 N3 H4 CONECT C15 4 S12 H15 H15A H15B CONECT C5 4 C4 N10 H5 H5A CONECT N3 3 C1 C4 HN3 CONECT N10 3 C11 C5 S12 CONECT S12 4 C15 N10 O13 O14 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N16 3 C1 C17 HN16 CONECT C17 4 N16 C18 C22 H17 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C26 CONECT C25 4 N24 C28 H25 H25A CONECT C26 4 N24 C27 C32 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C25 C27 C29 H28 CONECT C29 4 C27 C28 C30 C31 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 3 C26 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 HN34 CONECT C35 4 N34 B36 C37 H35 CONECT B36 3 C35 O42 O43 CONECT C37 4 C35 C38 H37 H37A CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 C41 H39 H39A CONECT C40 4 C38 C41 H40 H40A CONECT C41 4 C39 C40 H41 H41A CONECT O42 2 B36 HO42 CONECT O43 2 B36 HO43 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN3 1 N3 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN34 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT HO42 1 O42 CONECT HO43 1 O43 END HET BE8 97 HETNAM BE8 [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dime HETNAM 2 BE8 thyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carb HETNAM 3 BE8 amoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1. HETNAM 4 BE8 0]hex-2-yl]carbonyl}amino)ethyl]boronic acid FORMUL BE8 C29 H54 B1 N5 O7 S1 RESIDUE BE9 34 CONECT C4 3 C5 C3 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 O7 N14 N9 CONECT C15 4 N14 C16 H15 H15A CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT O7 2 C4 C8 CONECT N14 3 C8 C15 C19 CONECT C19 4 N14 C18 H19 H19A CONECT C18 4 C19 O17 H18 H18A CONECT O17 2 C18 C16 CONECT C16 4 C15 O17 H16 H16A CONECT N9 2 C8 S10 CONECT S10 4 N9 N13 O12 O11 CONECT N13 3 S10 HN13 HN1A CONECT O12 1 S10 CONECT O11 1 S10 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H1 1 C1 END HET BE9 34 HETNAM BE9 phenyl N-sulfamoylmorpholine-4-carboximidoate FORMUL BE9 C11 H15 N3 O4 S1 RESIDUE BEA 21 CONECT C1 3 C2 C3 C8 CONECT C2 4 C1 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 S CONECT C7 3 N1 N3 S CONECT C8 3 C1 C6 N1 CONECT C9 3 N1 N2 H9 CONECT N1 3 C7 C8 C9 CONECT N2 2 C9 N3 CONECT N3 3 C7 N2 HN3 CONECT S 2 C6 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN3 1 N3 END HET BEA 21 HETSYN BEA TRICYCLAZOLE HETNAM BEA 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE FORMUL BEA C9 H8 N3 S1 1+ RESIDUE BEB 88 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C9 CONECT C9 4 O31 C7 C10 H9 CONECT C7 4 C9 C5 O8 H7 CONECT C5 4 C7 C4 O6 H5 CONECT C4 4 C5 C2 O21 H4 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C41 HN1 CONECT O21 2 C4 C22 CONECT C22 4 C23 O21 H221 H222 CONECT O6 2 C5 HO6 CONECT O8 2 C7 HO8 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C49 H41 CONECT C42 3 C41 C47 C43 CONECT C47 3 C42 C46 C48 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C49 4 C41 O50 C48 H49 CONECT O50 2 C49 H50 CONECT C46 3 C47 C45 H46 CONECT C48 4 C47 C49 H481 H482 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H49 1 C49 CONECT H50 1 O50 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 END HET BEB 88 HETSYN BEB INHIBITOR BEA369 HETNAM BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] FORMUL BEB C38 H40 N2 O8 RESIDUE BEC 89 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C9 CONECT C9 4 O31 C7 C10 H9 CONECT C7 4 C9 C5 O8 H7 CONECT C5 4 C7 C4 O6 H5 CONECT C4 4 C5 C2 O21 H4 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C41 HN1 CONECT O21 2 C4 C22 CONECT C22 4 C23 O21 H221 H222 CONECT O6 2 C5 HO6 CONECT O8 2 C7 HO8 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 C48 H47 CONECT C48 4 N47 H481 H482 H483 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET BEC 89 HETSYN BEC INHIBITOR BEA388 HETNAM BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[D HETNAM 2 BEC IBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE FORMUL BEC C35 H43 N3 O8 RESIDUE BED 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 F49 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F50 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C06 CONECT F50 1 C08 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BED 88 HETSYN BED INHIBITOR BEA403 HETNAM BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND HETNAM 2 BED AN-2-OL] FORMUL BED C38 H38 F2 N2 O8 RESIDUE BEE 104 CONECT C1 3 C2 C6 C31 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C48 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C52 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 H291 H292 H293 CONECT O30 2 C18 C31 CONECT C31 4 C1 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 H441 H442 H443 CONECT S45 2 C46 C49 CONECT C46 3 S45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C4 C47 C49 CONECT C49 3 S45 C48 H49 CONECT S50 2 C51 C54 CONECT C51 3 S50 C52 H51 CONECT C52 3 C10 C51 C53 CONECT C53 3 C52 C54 H53 CONECT C54 3 S50 C53 H54 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 END HET BEE 104 HETSYN BEE INHIBITOR BEA409 HETNAM BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VA HETNAM 2 BEE LYL-AMIDO-METHANE] FORMUL BEE C40 H50 N4 O8 S2 RESIDUE BEF 4 CONECT BE 3 F1 F2 F3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE END HET BEF 4 HETNAM BEF BERYLLIUM TRIFLUORIDE ION FORMUL BEF Be1 F3 1- RESIDUE BEG 87 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 H061 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C07 C11 H121 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C23 4 C01 O22 H231 H232 CONECT O22 2 C23 C18 CONECT C15 4 O14 C16 C25 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O24 C18 H171 CONECT O24 2 C17 H241 CONECT C18 4 O22 C17 C19 H181 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C38 H211 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H271 CONECT C28 4 N27 C29 C34 H281 CONECT C29 3 C28 C30 C31 CONECT C30 3 C29 C36 C37 CONECT C31 3 C29 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C36 H331 CONECT C34 4 C28 O35 C37 H341 CONECT O35 2 C34 H351 CONECT C36 3 C30 C33 H361 CONECT C37 4 C30 C34 H371 H372 CONECT C38 4 N21 C39 C44 H381 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C46 C47 CONECT C41 3 C39 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C46 H431 CONECT C44 4 C38 O45 C47 H441 CONECT O45 2 C44 H451 CONECT C46 3 C40 C43 H461 CONECT C47 4 C40 C44 H471 H472 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H241 1 O24 CONECT H181 1 C18 CONECT H211 1 N21 CONECT H271 1 N27 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 O35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 O45 CONECT H461 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 END HET BEG 87 HETSYN BEG INHIBITOR BEA425 HETNAM BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDR HETNAM 2 BEG OXY-INDAN-1-YL)-AMIDE] FORMUL BEG C38 H40 N2 O7 RESIDUE BEH 83 CONECT C01 4 O02 C03 C31 H011 CONECT O02 2 C01 H021 CONECT C03 4 C01 O04 C12 H031 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 H051 H052 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H141 CONECT C15 4 N14 C16 C23 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C15 C22 O24 H231 CONECT O24 2 C23 H241 CONECT C31 4 C01 O32 C33 H311 CONECT O32 2 C31 H321 CONECT C33 4 C31 O34 C42 H331 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H441 CONECT C45 4 N44 C46 H451 H452 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 H471 CONECT C48 3 C47 C49 H481 CONECT C49 3 C48 C50 H491 CONECT C50 3 C49 C51 H501 CONECT C51 3 C46 C50 H511 CONECT H011 1 C01 CONECT H021 1 O02 CONECT H031 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H311 1 C31 CONECT H321 1 O32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H441 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H491 1 C49 CONECT H501 1 C50 CONECT H511 1 C51 END HET BEH 83 HETSYN BEH INHIBITOR BEA435 HETNAM BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAM HETNAM 2 BEH IDE (2-HYDROXY-INDAN-1-YL)-AMIDE FORMUL BEH C36 H38 N2 O7 RESIDUE BEI 96 CONECT C34 3 C35 C39 C33 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT C40 3 C41 C45 C30 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C30 4 C40 O29 H301 H302 CONECT O29 2 C30 C5 CONECT C5 4 O29 C4 C6 H5 CONECT C4 4 C5 C3 O28 H4 CONECT C3 4 C4 C2 O27 H3 CONECT C2 4 C3 C1 O32 H2 CONECT C1 3 C2 O17 N18 CONECT O17 1 C1 CONECT N18 3 C1 C19 H18 CONECT C19 4 N18 C20 C23 H19 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C46 H221 H222 CONECT C46 4 C22 H461 H462 H463 CONECT C23 3 C19 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 H261 H262 H263 CONECT O32 2 C2 C33 CONECT C33 4 C34 O32 H331 H332 CONECT O27 2 C3 H27 CONECT O28 2 C4 H28 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H8 CONECT C9 4 N8 C10 C13 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 C47 H121 H122 CONECT C47 4 C12 H471 H472 H473 CONECT C13 3 C9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 H161 H162 H163 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H27 1 O27 CONECT H28 1 O28 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET BEI 96 HETSYN BEI INHIBITOR BEA322 HETNAM BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-MET HETNAM 2 BEI HANE] FORMUL BEI C34 H50 N4 O8 RESIDUE BEJ 108 CONECT C01 3 C02 C06 C31 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C45 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 H6 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 C51 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 H291 H292 H293 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 H441 H442 H443 CONECT C45 3 C04 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 C45 N49 H50 CONECT C51 3 C10 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 N55 H54 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H56 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 END HET BEJ 108 HETSYN BEJ INHIBITOR BEA428 HETNAM BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VAL HETNAM 2 BEJ YL-AMIDO-METHANE] FORMUL BEJ C42 H52 N6 O8 RESIDUE BEK 20 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 F3 C4 CONECT C7 3 C2 F7 C6 CONECT F3 1 C3 CONECT F7 1 C7 CONECT C4 3 C3 C5 F4 CONECT C6 3 C7 C5 F6 CONECT C5 3 C4 C6 O5 CONECT F4 1 C4 CONECT F6 1 C6 CONECT O5 2 C5 C8 CONECT C8 4 O5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET BEK 20 HETNAM BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE FORMUL BEK C8 H5 F4 N1 O2 RESIDUE BEL 41 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 C9 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 BR1 H81 H82 CONECT BR1 1 C8 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 BR2 H101 H102 CONECT BR2 1 C10 CONECT C11 3 C4 O3 N3 CONECT O3 1 C11 CONECT N3 3 C11 C12 HN3 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 O4 C14 CONECT O4 1 C13 CONECT C14 3 C13 O5 H14 CONECT O5 1 C14 CONECT N4 3 C3 O6 O7 CONECT O6 1 N4 CONECT O7 1 N4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 END HET BEL 41 HETNAM BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPR HETNAM 2 BEL OPYL)BENZAMIDE FORMUL BEL C14 H14 Br2 N4 O7 RESIDUE BEM 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 HOA CONECT O6B 1 C6 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HOA 1 O6A END HET BEM 23 HETSYN BEM (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic HETSYN 2 BEM acid HETNAM BEM beta-D-mannuronic acid FORMUL BEM C6 H10 O7 RESIDUE BEN 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N1 N2 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BEN 17 HETNAM BEN BENZAMIDINE FORMUL BEN C7 H8 N2 RESIDUE BEO 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 H41 H42 H43 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BEO 12 HETNAM BEO BUTENOIC ACID FORMUL BEO C4 H6 O2 RESIDUE BEP 61 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 N2 H21 CONECT C3 4 C2 N3 H31 H32 CONECT O1 2 C1 C4 CONECT N2 3 C2 C8 C11 CONECT N3 3 C3 C12 C19 CONECT C4 4 O1 C5 H41 H42 CONECT C5 4 C4 C6 C7 H51 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N2 C10 H111 H112 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT C19 3 N3 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET BEP 61 HETSYN BEP BEPRIDIL HETNAM BEP 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE FORMUL BEP C24 H34 N2 O1 RESIDUE BEQ 62 CONECT N1 4 CB CG CD C1 CONECT CB 4 N1 HB1 HB2 HB3 CONECT CG 4 N1 HG1 HG2 HG3 CONECT CD 4 N1 CE HD1 HD2 CONECT CE 3 CD OE1 OE2 CONECT OE1 1 CE CONECT OE2 1 CE CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 HN2 CONECT C4 3 N2 O C5 CONECT O 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET BEQ 62 HETSYN BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, CO HETSYN 2 BEQ COAMIDOPROPYLBETAINE HETNAM BEQ N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]- HETNAM 2 BEQ 1-PROPANAMINIUM INNER SALT FORMUL BEQ C19 H38 N2 O3 RESIDUE BER 43 CONECT C1 3 C2 N1 C3 CONECT C2 3 C1 C4 C5 CONECT N1 3 C1 C6 C7 CONECT C3 3 C1 C8 H31 CONECT C4 3 C2 C9 C10 CONECT C5 3 C2 C11 H51 CONECT C6 3 N1 C12 H61 CONECT C7 4 N1 C10 H71 H72 CONECT C8 3 C3 C12 C13 CONECT C9 3 C4 C14 H91 CONECT C10 4 C4 C7 H101 H102 CONECT C11 3 C5 C14 O1 CONECT C12 3 C6 C8 C15 CONECT C13 3 C8 C16 H131 CONECT C14 3 C9 C11 O2 CONECT O1 2 C11 C17 CONECT C15 3 C12 C18 O3 CONECT C16 3 C13 C18 H161 CONECT O2 2 C14 C17 CONECT C17 4 O1 O2 H171 H172 CONECT C18 3 C15 C16 O4 CONECT O3 2 C15 C19 CONECT O4 2 C18 C20 CONECT C19 4 O3 H191 H192 H193 CONECT C20 4 O4 H201 H202 H203 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BER 43 HETNAM BER BERBERINE FORMUL BER C20 H18 N1 O4 1+ RESIDUE BES 46 CONECT N2 3 C1 HN21 HN22 CONECT C1 4 N2 C6 C2 H1 CONECT C6 4 C1 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 N1 CONECT O3 1 C3 CONECT N1 3 C3 C4 HN CONECT C4 4 N1 C13 C5 H4 CONECT C13 4 C4 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C5 3 C4 O1 O4 CONECT O1 2 C5 HO1 CONECT O4 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N1 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO1 1 O1 END HET BES 46 HETSYN BES BESTATIN HETNAM BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PE HETNAM 2 BES NTANOIC ACID FORMUL BES C16 H24 N2 O4 RESIDUE BET 20 CONECT N 4 CA C1 C2 C3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C3 4 N H31 H32 H33 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET BET 20 HETNAM BET TRIMETHYL GLYCINE FORMUL BET C5 H12 N1 O2 1+ RESIDUE BEU 31 CONECT C' 4 O1' C1 H'C1 H'C2 CONECT O1' 2 C' H1' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 H3N1 H3N2 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 C4' HA CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C1 C5 O4 H6 CONECT O4 2 C6 HC CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H1' 1 O1' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H4 1 C4 CONECT HA 1 N4 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HB 1 O5 CONECT HC 1 O4 END HET BEU 31 HETSYN BEU 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE HETNAM BEU N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL HETNAM 2 BEU )CYCLOHEX-3-EN-1-YL]ACETAMIDE FORMUL BEU C9 H16 N2 O4 RESIDUE BEV 17 CONECT N1 3 S2 HN1 HN1A CONECT C6 3 N5 N7 S10 CONECT C8 4 N7 C9 H8 H8A CONECT S2 4 N1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 2 C6 S2 CONECT N7 3 C6 C8 HN7 CONECT C9 4 C8 S10 H9 H9A CONECT S10 2 C6 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 END HET BEV 17 HETNAM BEV N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide FORMUL BEV C3 H7 N3 O2 S2 RESIDUE BEW 14 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT N2 3 O8 C3 C1 CONECT O8 2 N2 HO8 CONECT C3 3 C4 N2 H3 CONECT C1 3 C6 N2 S7 CONECT S7 2 C1 HS7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT HS7 1 S7 END HET BEW 14 HETNAM BEW 1-hydroxy-2-sulfanylpyridinium FORMUL BEW C5 H6 N1 O1 S1 1+ RESIDUE BEX 43 CONECT C4 3 C5 N11 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 O9 CONECT C8 4 O7 H8 H8A H8B CONECT C10 4 O9 H10 H10A H10B CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT O7 2 C8 C1 CONECT C1 3 C6 O7 C2 CONECT O9 2 C6 C10 CONECT N11 3 C4 C12 HN11 CONECT C12 4 N11 N13 O18 H12 CONECT N13 3 C12 S14 HN13 CONECT S14 4 N13 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT O18 2 C12 C19 CONECT C19 3 C20 C24 O18 CONECT C23 3 C22 C24 H23 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H23 1 C23 CONECT H3 1 C3 CONECT H2 1 C2 END HET BEX 43 HETNAM BEX N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulf HETNAM 2 BEX amide FORMUL BEX C15 H19 N3 O5 S1 RESIDUE BEY 49 CONECT O3 2 P H23 CONECT P 4 O3 O4 C19 C17 CONECT O4 1 P CONECT C19 4 P C18 N H19 CONECT C18 4 C19 C15 H18 H18A CONECT C15 4 C18 C16 H15 H15A CONECT C16 3 C15 C10 C13 CONECT C10 3 C16 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C16 C14 H13 CONECT N 3 C19 HN HNA CONECT C17 4 P C8 H17 H17A CONECT C8 4 C17 C9 C7 H8 CONECT C9 3 C8 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 H24 CONECT C7 4 C8 C1 H7 H7A CONECT C1 3 C7 C2 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C5 H6 CONECT C5 3 C1 C6 H5 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN 1 N CONECT HNA 1 N CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 xxCONECT H23 1 O3 CONECT H24 1 O1 END HET BEY 49 HETNAM BEY (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosp HETNAM 2 BEY horyl]-2-benzylpropanoic acid FORMUL BEY C19 H24 N1 O4 P1 RESIDUE BEZ 15 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BEZ 15 HETNAM BEZ BENZOIC ACID FORMUL BEZ C7 H6 O2 RESIDUE BF0 65 CONECT CBF 4 CBG CBE H1 H2 CONECT CBG 4 CBF CBE H3 H4 CONECT CBE 4 CBF CBG CBD H5 CONECT CBD 4 CBE NAJ H6 H7 CONECT NAJ 3 CBD CAK CAI CONECT CAK 4 NAJ CAL H9 H10 CONECT CAL 4 CAK CAM H11 H12 CONECT CAM 4 CAL CBC CAN CAR CONECT CBC 3 CAM CAB CAG CONECT CAN 4 CAM OAA CAO H13 CONECT OAA 2 CAN CAB CONECT CAB 3 CBC OAA CAC CONECT CAC 3 CAB OAD CAE CONECT OAD 2 CAC H14 CONECT CAE 3 CAC CAF H15 CONECT CAF 3 CAE CAG H16 CONECT CAG 3 CBC CAF CAH CONECT CAH 4 CAG CAI H17 H18 CONECT CAI 4 NAJ CAH CAR H19 CONECT CAR 4 CAM CAI OAS CAQ CONECT OAS 2 CAR H20 CONECT CAQ 4 CAR CAP H21 H22 CONECT CAP 4 CAQ CAO H23 H24 CONECT CAO 4 CAN CAP NAT H25 CONECT NAT 3 CAO CAU H26 CONECT CAU 3 NAT OAV CAW CONECT OAV 1 CAU CONECT CAW 4 CAU CAX H27 H28 CONECT CAX 4 CAW CAY H29 H30 CONECT CAY 3 CAX OAZ OBA CONECT OAZ 1 CAY CONECT OBA 2 CAY CBB CONECT CBB 4 OBA H31 H32 H33 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBG CONECT H4 1 CBG CONECT H5 1 CBE CONECT H6 1 CBD CONECT H7 1 CBD CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 OAD CONECT H15 1 CAE CONECT H16 1 CAF CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAI CONECT H20 1 OAS CONECT H21 1 CAQ CONECT H22 1 CAQ CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 CAO CONECT H26 1 NAT CONECT H27 1 CAW CONECT H28 1 CAW CONECT H29 1 CAX CONECT H30 1 CAX CONECT H31 1 CBB CONECT H32 1 CBB CONECT H33 1 CBB END HET BF0 65 HETSYN BF0 beta-funaltrexamine, bound form HETNAM BF0 methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-d HETNAM 2 BF0 ihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate FORMUL BF0 C25 H32 N2 O6 RESIDUE BF2 3 CONECT BE 2 F1 F2 CONECT F1 1 BE CONECT F2 1 BE END HET BF2 3 HETNAM BF2 BERYLLIUM DIFLUORIDE FORMUL BF2 Be1 F2 RESIDUE BF3 31 CONECT OAA 1 CAR CONECT OAB 1 CAS CONECT OAC 2 CAM HOAC CONECT OAD 2 CAN HOAD CONECT FAE 1 CAP CONECT CLA 1 CAO CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAO HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAG CAQ HAJ CONECT CAK 3 CAI CAT HAK CONECT CAL 4 CAQ NAV HAL HALA CONECT CAM 3 OAC CAI CAN CONECT CAN 3 OAD CAM CAU CONECT CAO 3 CLA CAH CAP CONECT CAP 3 FAE CAO CAQ CONECT CAQ 3 CAJ CAL CAP CONECT CAR 3 OAA CAT NAV CONECT CAS 3 OAB CAU NAV CONECT CAT 3 CAK CAR CAU CONECT CAU 3 CAN CAS CAT CONECT NAV 3 CAL CAR CAS CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET BF3 31 HETNAM BF3 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole- HETNAM 2 BF3 1,3(2H)-dione FORMUL BF3 C15 H9 Cl1 F1 N1 O4 RESIDUE BF4 5 CONECT BE 4 F1 F2 F3 F4 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT F4 1 BE END HET BF4 5 HETNAM BF4 BERYLLIUM TETRAFLUORIDE ION FORMUL BF4 Be1 F4 2- RESIDUE BF5 46 CONECT C1 3 F1 C2 C4 CONECT F1 1 C1 CONECT N1 3 C2 C13 C16 CONECT O1 2 C3 C5 CONECT C2 3 C1 N1 C3 CONECT N2 3 C6 C9 C10 CONECT O2 2 C12 HO2 CONECT C3 3 O1 C2 C9 CONECT N3 3 N4 C14 C15 CONECT O3 1 C17 CONECT C4 4 C1 C8 H4 H4A CONECT N4 3 N3 HN4 HN4A CONECT O4 1 C17 CONECT C5 4 O1 C6 H5 H5A CONECT C6 4 N2 C5 C7 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C4 C9 C12 CONECT C9 3 N2 C3 C8 CONECT C10 3 N2 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 O2 C8 C11 CONECT C13 4 N1 C14 H13 H13A CONECT C14 4 N3 C13 H14 H14A CONECT C15 4 N3 C16 H15 H15A CONECT C16 4 N1 C15 H16 H16A CONECT C17 3 O3 O4 C11 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET BF5 46 HETNAM BF5 (3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-ME HETNAM 2 BF5 THYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-C HETNAM 3 BF5 ARBOXYLATE FORMUL BF5 C17 H20 F1 N4 O4 RESIDUE BFA 40 CONECT BR 1 C5 CONECT C4 3 C3 C12 CD1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C11 H1 CONECT N9 2 C11 C13 CONECT C8 3 C7 C13 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 BR C6 C14 CONECT C12 3 C4 C11 N10 CONECT C11 3 C1 N9 C12 CONECT C13 3 N9 C8 C14 CONECT C14 3 C5 C13 N10 CONECT N10 2 C12 C14 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HN1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET BFA 40 HETNAM BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ET HETNAM 2 BFA HYL)-AMIDE FORMUL BFA C17 H17 Br1 N4 O1 RESIDUE BFB 40 CONECT OAE 1 CAU CONECT CAU 3 OAE NAA CAZ CONECT NAA 3 CAU HAA1 HAA2 CONECT CAZ 4 CAU CAO NAS HAZ CONECT CAO 4 CAZ CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM NAR HAN1 HAN2 CONECT NAR 3 CAN CAV HNAR CONECT CAV 3 NAR CAP NAC CONECT CAP 4 CAV HAP1 HAP2 HAP3 CONECT NAC 2 CAV HNAC CONECT NAS 3 CAZ CAW HNAS CONECT CAW 3 NAS OAF CAX CONECT OAF 1 CAW CONECT CAX 3 CAW CAK CAL CONECT CAK 3 CAX CAI HAK CONECT CAL 3 CAX CAJ HAL CONECT CAJ 3 CAL CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH HAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HNAR 1 NAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HNAC 1 NAC CONECT HNAS 1 NAS CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI END HET BFB 40 HETSYN BFB (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITH HETSYN 2 BFB INE AMIDE HETNAM BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BE HETNAM 2 BFB NZAMIDE FORMUL BFB C14 H20 N4 O2 RESIDUE BFC 44 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA OB CC HB CONECT OB 2 CB HOB CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL HM1 HM2 HM3 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET BFC 44 HETNAM BFC (R)-3-HYDROXYTETRADECANAL FORMUL BFC C14 H28 O2 RESIDUE BFD 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG BE CONECT OD2 1 CG CONECT OXT 2 C HXT CONECT BE 4 OD1 F1 F2 F3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET BFD 19 HETNAM BFD ASPARTATE BERYLLIUM TRIFLUORIDE FORMUL BFD C4 H6 Be1 F3 N1 O4 2- RESIDUE BFE 23 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 N9 O8 CONECT C10 4 N9 C11 H10 H10A CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT N9 3 C7 C10 HN9 CONECT C11 4 C10 S12 H11 H11A CONECT S12 2 C11 HS12 CONECT O8 1 C7 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HS12 1 S12 CONECT H1 1 C1 END HET BFE 23 HETNAM BFE N-(2-sulfanylethyl)benzamide FORMUL BFE C9 H11 N1 O1 S1 RESIDUE BFF 56 CONECT NAA 3 CAW HNAA HNAB CONECT OAB 1 CAW CONECT OAC 1 CAX CONECT FAD 1 CAZ CONECT FAE 1 CBA CONECT BRAF 1 CAY CONECT CAG 3 CAY CAZ HAG CONECT CAH 3 CAY CBA HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAK 4 CAL CAO HAK HAKA CONECT CAL 4 CAK CAP HAL HALA CONECT CAM 4 CAI NAS HAM HAMA CONECT CAN 4 CAJ NBF HAN HANA CONECT CAO 4 CAK NBF HAO HAOA CONECT CAP 4 CAL NBF HAP HAPA CONECT CAQ 4 OAU CBC HAQ HAQA CONECT NAR 2 SAV CBB CONECT NAS 3 CAM CAX HNAS CONECT NAT 3 CAX CBD HNAT CONECT OAU 2 CAQ CBB CONECT SAV 2 NAR CBD CONECT CAW 3 NAA OAB CBE CONECT CAX 3 OAC NAS NAT CONECT CAY 3BRAF CAG CAH CONECT CAZ 3 FAD CAG CBC CONECT CBA 3 FAE CAH CBC CONECT CBB 3 NAR OAU CBE CONECT CBC 3 CAQ CAZ CBA CONECT CBD 3 NAT SAV CBE CONECT CBE 3 CAW CBB CBD CONECT NBF 3 CAN CAO CAP CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET BFF 56 HETSYN BFF 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1 HETSYN 2 BFF -yl)butyl)ureido)isothiazole-4-carboxamide HETNAM BFF 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1 HETNAM 2 BFF -ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide FORMUL BFF C20 H24 Br1 F2 N5 O3 S1 RESIDUE BFG 39 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C4 C8 C14 H7 CONECT C8 3 C7 C13 C9 CONECT C10 3 C11 C9 H10 CONECT C13 3 C8 C12 H13 CONECT C15 3 C14 N17 O16 CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C14 4 C7 C15 H14 H14A CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 HS20 CONECT O16 1 C15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C9 3 C8 C10 H9 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS20 1 S20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 END HET BFG 39 HETNAM BFG 3,3-diphenyl-N-(2-sulfanylethyl)propanamide FORMUL BFG C17 H19 N1 O1 S1 RESIDUE BFH 31 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 N5 H4 H4A CONECT N5 3 C4 C6 C17 CONECT C6 3 N5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 N5 C8 C16 CONECT C18 3 C6 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO20 1 O20 END HET BFH 31 HETNAM BFH 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid FORMUL BFH C15 H11 N1 O4 RESIDUE BFI 39 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 C8 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C8 4 C4 C18 C22 C39 CONECT F9 1 C5 CONECT C11 3 C7 O16 N17 CONECT O13 1 C22 CONECT N14 3 C21 C39 H14 CONECT O15 1 C21 CONECT O16 1 C11 CONECT N17 3 C11 C22 C23 CONECT C18 4 C8 C21 H181 H182 CONECT C21 3 N14 O15 C18 CONECT C22 3 C8 O13 N17 CONECT C23 4 N17 C25 H231 H232 CONECT C25 3 C23 C28 C29 CONECT C27 3 C30 C31 BR36 CONECT C28 3 C25 C31 H28 CONECT C29 3 C25 C30 F33 CONECT C30 3 C27 C29 H30 CONECT C31 3 C27 C28 H31 CONECT F33 1 C29 CONECT BR36 1 C27 CONECT O37 1 C39 CONECT C39 3 C8 N14 O37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET BFI 39 HETSYN BFI MINALRESTAT HETNAM BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINO HETNAM 2 BFI LINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE FORMUL BFI C19 H11 Br1 F2 N2 O4 RESIDUE BFL 31 CONECT C1 3 C8 C12 H1 CONECT C2 3 C3 C15 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 C7 C9 H5 CONECT C6 3 C5 O1 O2 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C1 C9 H8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C2 C14 H15 CONECT O1 2 C6 HO1 CONECT O2 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO1 1 O1 END HET BFL 31 HETNAM BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID FORMUL BFL C15 H14 O2 RESIDUE BFM 15 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 C06 C10 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H2 CONECT O05 1 C03 CONECT C06 4 C02 F07 F08 F09 CONECT F07 1 C06 CONECT F08 1 C06 CONECT F09 1 C06 CONECT C10 4 C02 F11 F12 F13 CONECT F11 1 C10 CONECT F12 1 C10 CONECT F13 1 C10 CONECT H1 1 O01 CONECT H2 1 O04 END HET BFM 15 HETNAM BFM 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic HETNAM 2 BFM acid FORMUL BFM C4 H2 F6 O3 RESIDUE BFN 53 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1A O1B CONECT F1 1 C3 CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 F1 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 N9 H9 H9A CONECT N9 3 C9 C12 HN9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 N9 O12 C13 CONECT O12 1 C12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO1A 1 O1A END HET BFN 53 HETNAM BFN 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluor HETNAM 2 BFN o-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid FORMUL BFN C18 H23 F1 N2 O9 RESIDUE BFO 89 CONECT C1 3 C2 C46 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C40 CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C25 H14 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C14 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 O32 C33 H31 CONECT O32 2 C31 HO32 CONECT C33 4 C31 C34 C38 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT C38 3 C33 O39 H38 CONECT O39 1 C38 CONECT C40 3 C3 C41 H40 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C1 C41 C45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H31 1 C31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 END HET BFO 89 HETNAM BFO benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~ HETNAM 2 BFO 5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-o HETNAM 3 BFO rnithinate FORMUL BFO C35 H43 N3 O8 RESIDUE BFP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET BFP 34 HETNAM BFP BETA FRUCTOSE 1,6-DIPHOSPHATE FORMUL BFP C6 H14 O12 P2 RESIDUE BFQ 42 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 C23 C39 CONECT C23 4 N22 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 4 C29 C35 H321 H322 CONECT C35 4 C32 H351 H352 H353 CONECT C39 4 N22 H391 H392 H393 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 xxCONECT HO10 1 O10 xxCONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET BFQ 42 HETSYN BFQ [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]- HETSYN 2 BFQ PHOSPHONIC ACID HETNAM BFQ IBANDRONATE FORMUL BFQ C9 H23 N1 O7 P2 RESIDUE BFS 33 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N O CONECT CE1 4 CE2 C1' N HE1 CONECT CE2 4 CE1 HE21 HE22 HE23 CONECT C1' 3 CE1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' BR4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C CE1 HN CONECT O 1 C CONECT O2 2 C2 HO2 CONECT F5 1 C5 CONECT BR4 1 C4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HO2 1 O2 END HET BFS 33 HETNAM BFS N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE FORMUL BFS C15 H13 Br1 F1 N1 O2 RESIDUE BFT 56 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 O5 H2 CONECT S1 2 C5 CB1 CONECT C5 4 S1 C4 C6 H5 CONECT C4 4 N3 C5 CM4 H4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 C2 CONECT CB1 3 S1 OB1 CB2 CONECT OB1 1 CB1 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 END HET BFT 56 HETSYN BFT BENFOTIAMINE HETNAM BFT S-BENZOYLTHIAMINE O-MONOPHOSPHATE FORMUL BFT C19 H25 N4 O6 P1 S1 RESIDUE BFU 43 CONECT BR 1 C2 CONECT C2 3 BR C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C14 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C12 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 F C18 CONECT F 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 H22 CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET BFU 43 HETSYN BFU MSC204 HETNAM BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PRO HETNAM 2 BFU PIONYL-PHENYL)-CYCLOPROPYL]-UREA FORMUL BFU C18 H17 Br1 F1 N3 O3 RESIDUE BFX 69 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C4 CONECT C3 3 C2 O5 C6 CONECT C4 3 C2 C7 H4 CONECT O5 2 C3 C8 CONECT C6 3 C3 C9 H6 CONECT C7 3 C4 C9 H7 CONECT C8 4 O5 C10 H8 H8A CONECT C9 3 C6 C7 F11 CONECT C10 4 C8 C12 H10 H10A CONECT F11 1 C9 CONECT C12 4 C10 C13 H12 H12A CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C19 C22 C23 CONECT C21 4 C19 C24 H21 H21A CONECT C22 3 C20 O25 N26 CONECT C23 4 C20 N27 H23 H23A CONECT C24 4 C21 N27 H24 H24A CONECT O25 1 C22 CONECT N26 3 C22 C28 C29 CONECT N27 3 C23 C24 HN27 CONECT C28 4 N26 C30 C31 H28 CONECT C29 4 N26 C32 H29 H29A CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C28 C30 H31 H31A CONECT C32 3 C29 C33 C34 CONECT C33 3 C32 CL35 C36 CONECT C34 3 C32 C37 H34 CONECT CL35 1 C33 CONECT C36 3 C33 C38 H36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C36 C37 H38 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET BFX 69 HETNAM BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-ch HETNAM 2 BFX lorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3- HETNAM 3 BFX carboxamide FORMUL BFX C31 H31 Br1 Cl1 F1 N2 O2 RESIDUE BFZ 50 CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT CAS 4 CAT NAR HAS1 HAS2 CONECT NAR 3 CAS CAW CAQ CONECT CAW 4 NAR CAX HAW1 HAW2 CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAQ 4 NAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ NAO HAP1 HAP2 CONECT NAO 3 CAP C CAN CONECT C 3 NAO O CA CONECT O 1 C CONECT CA 4 C N HA1C HA2C CONECT N 2 CA CAF CONECT CAN 3 NAO CAV CAM CONECT CAV 3 CAN CAZ HAV CONECT CAZ 3 CAV CAY HAZ CONECT CAY 3 CAZ BR CAU CONECT BR 1 CAY CONECT CAU 3 CAY CAM HAU CONECT CAM 3 CAN CAU CAF CONECT CAF 3 N CAM CAE CONECT CAE 3 CAF CAL CAD CONECT CAL 3 CAE CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAC HAJ CONECT CAC 3 CAJ CAD HAC CONECT CAD 3 CAE CAC FAA CONECT FAA 1 CAD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAV 1 CAV CONECT HAZ 1 CAZ CONECT HAU 1 CAU CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAC 1 CAC END HET BFZ 50 HETSYN BFZ BROMOFLURAZEPAM HETNAM BFZ 7-BROMO-1-[2-(DIETHYLAMINO)ETHYL]-5-(2-FLUOROPHENYL)-1, HETNAM 2 BFZ 3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE FORMUL BFZ C21 H23 Br1 F1 N3 O1 RESIDUE BG1 41 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N1 H4 CONECT C5 3 OG C4 O1 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N2 H71 H72 H73 CONECT N1 3 C4 C6 S CONECT N2 3 C7 S HN2 CONECT O1 1 C5 CONECT O2 1 S CONECT O3 1 S CONECT S 4 N1 N2 O2 O3 CONECT OXT 2 C HOXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT HOXT 1 OXT END HET BG1 41 HETNAM BG1 O-[(2S)-2-{methyl[(methylamino)sulfonyl]amino}pentanoyl HETNAM 2 BG1 ]-L-serine FORMUL BG1 C10 H21 N3 O6 S1 RESIDUE BG2 33 CONECT BR 1 C8 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 BR N7 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET BG2 33 HETNAM BG2 8-bromoguanosine FORMUL BG2 C10 H12 Br1 N5 O5 RESIDUE BG3 24 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 S1 H5 CONECT C6 4 C3 H61 H62 H63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT S1 4 C5 O2 O3 O4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 2 S1 HO4 CONECT O5 2 C1 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BG3 24 HETNAM BG3 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL BG3 C6 H11 N1 O5 S1 RESIDUE BG4 26 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 N2 H5 CONECT C6 4 C3 H61 H62 H63 CONECT N1 3 C2 C5 HN1 CONECT O1 2 C1 HO1 CONECT N2 3 C5 O2 C7 CONECT O2 2 N2 HO2 CONECT C7 4 N2 H71 H72 H73 CONECT O3 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET BG4 26 HETNAM BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXY HETNAM 2 BG4 LIC ACID FORMUL BG4 C7 H14 N2 O3 RESIDUE BG5 23 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 N2 H5 CONECT C6 4 C3 H61 H62 H63 CONECT N1 3 C2 C5 HN1 CONECT O1 2 C1 HO1 CONECT N2 3 C5 O2 HN2 CONECT O2 2 N2 HO2 CONECT O3 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HO2 1 O2 END HET BG5 23 HETNAM BG5 5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL BG5 C6 H12 N2 O3 RESIDUE BG6 29 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C3 4 C2 C4 O3 HC3 CONECT O2 2 C2 HO2 CONECT C4 4 C3 C5 O4 HC4 CONECT O3 2 C3 HO3 CONECT C5 4 O5 C4 C6 HC5 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1O1 CONECT O2P 2 P H2O2 CONECT O3P 1 P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC5 1 C5 CONECT HO4 1 O4 CONECT HC61 1 C6 CONECT HC62 1 C6 xxCONECT H1O1 1 O1P xxCONECT H2O2 1 O2P END HET BG6 29 HETNAM BG6 BETA-D-GLUCOSE-6-PHOSPHATE FORMUL BG6 C6 H13 O9 P1 RESIDUE BGC 24 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C5 C1 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 C1 CONECT HA 1 O1 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET BGC 24 HETNAM BGC BETA-D-GLUCOSE FORMUL BGC C6 H12 O6 RESIDUE BGD 88 CONECT C1 3 O2 C17 N18 CONECT O2 1 C1 CONECT C3 4 C4 C17 H31 H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 3 C4 O6 O7 CONECT O6 1 C5 CONECT O7 2 C5 H7 CONECT C8 3 O9 C10 N16 CONECT O9 1 C8 CONECT C10 3 C8 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT N16 3 C8 C17 H16 CONECT C17 4 C1 C3 N16 H17 CONECT N18 3 C1 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N36 CONECT O21 1 C20 CONECT C22 4 C19 C23 H221 H222 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C28 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 C29 CONECT C29 4 C28 F30 F31 P32 CONECT F30 1 C29 CONECT F31 1 C29 CONECT P32 4 C29 O33 O34 O35 CONECT O33 1 P32 CONECT O34 2 P32 H34 CONECT O35 2 P32 H35 CONECT N36 3 C20 C37 H36 CONECT C37 4 N36 C38 C52 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 C42 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C44 H41 CONECT C42 3 C39 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C41 C43 C45 CONECT C45 4 C44 F46 F47 P48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT P48 4 C45 O49 O50 O51 CONECT O49 1 P48 CONECT O50 2 P48 H50 CONECT O51 2 P48 H51 CONECT C52 3 C37 O53 N54 CONECT O53 1 C52 CONECT N54 3 C52 H541 H542 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H7 1 O7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 xxCONECT H34 1 O34 xxCONECT H35 1 O35 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 xxCONECT H50 1 O50 xxCONECT H51 1 O51 CONECT H541 1 N54 CONECT H542 1 N54 END HET BGD 88 HETSYN BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHO HETSYN 2 BGD NO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSP HETSYN 3 BGD HONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID HETNAM BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PH HETNAM 2 BGD ENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALAN HETNAM 3 BGD INEAMIDE FORMUL BGD C32 H34 F4 N4 O12 P2 RESIDUE BGF 41 CONECT CA 3 CB O1 C1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' END HET BGF 41 HETNAM BGF 2,5-BIS(4-GUANYLPHENYL)FURAN FORMUL BGF C18 H18 N4 O1 2+ RESIDUE BGG 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O12 H71 H72 CONECT O12 2 C7 C14 CONECT C14 3 O12 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 O16 END HET BGG 19 HETNAM BGG CARBONIC ACID MONOBENZYL ESTER FORMUL BGG C8 H8 O3 RESIDUE BGL 48 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C1' CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET BGL 48 HETNAM BGL B-2-OCTYLGLUCOSIDE FORMUL BGL C14 H28 O6 RESIDUE BGM 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 BR CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT BR 1 C8 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET BGM 37 HETNAM BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL BGM C10 H13 Br1 N5 O7 P1 RESIDUE BGN 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BGN 36 HETSYN BGN N-BUTANOYL-GLUCOSAMINE HETNAM BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE FORMUL BGN C10 H19 N1 O6 RESIDUE BGO 60 CONECT C' 3 C1' O1' O3' CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1B CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 3 C' C2' C6' CONECT O1' 1 C' CONECT O1A 1 PA CONECT C1B 4 N9 C2B O4' H1B CONECT O1B 2 PB HO1B CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 1 PB CONECT C3' 3 C2' C4' H3' CONECT O3' 2 C' C3B CONECT O3A 2 PA PB CONECT C3B 4 C2B O3' C4B H3B CONECT O3B 2 PB HO3B CONECT C4' 3 C3' C5' H4' CONECT O4' 2 C1B C4B CONECT C4B 4 C3B O4' C5B H4B CONECT C5' 3 C4' C6' H5' CONECT O5' 2 PA C5B CONECT C5B 4 C4B O5' H5B H5BA CONECT C6' 3 C1' C5' H6' CONECT CM' 4 N2' HM' HM'A HM'B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1B 1 C1B xxCONECT HO1B 1 O1B CONECT HN2' 1 N2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT H3' 1 C3' CONECT H3B 1 C3B xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT HM' 1 CM' CONECT HM'A 1 CM' CONECT HM'B 1 CM' END HET BGO 60 HETNAM BGO 3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate FORMUL BGO C18 H22 N6 O12 P2 RESIDUE BGP 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET BGP 29 HETNAM BGP BETA-GALACTOSE-6-PHOSPHATE FORMUL BGP C6 H13 O9 P1 RESIDUE BGR 39 CONECT P 4 BP O5' OP1 OP2 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT BP 4 P H1BP H2BP H3BP CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H15 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H16 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1BP 1 BP CONECT H2BP 1 BP CONECT H3BP 1 BP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H15 1 O3' xxCONECT H16 1 OP2 END HET BGR 39 HETNAM BGR [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy HETNAM 2 BGR -oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide FORMUL BGR C10 H16 B1 N5 O6 P1 1- RESIDUE BGS 32 CONECT C2' 4 S1 CS H2'1 H2'2 CONECT O2' 1 S1 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C2 4 C1 O2 C3 H2 CONECT C4 4 C5 C3 O4 H4 CONECT C1 4 C2 S1 O5 H1 CONECT S1 4 C2' O2' C1 O1' CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT CS 4 C2' HS1 HS2 HS3 CONECT O1' 1 S1 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET BGS 32 HETNAM BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE FORMUL BGS C8 H16 O7 S1 RESIDUE BGT 32 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT CT 4 C1 C2 C3 OXT CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 CT C CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET BGT 32 HETSYN BGT GLUTAMINE T-BUTYL ESTER HETNAM BGT TERT-BUTYL D-ALPHA-GLUTAMINATE FORMUL BGT C9 H18 N2 O3 RESIDUE BGU 24 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C7 C4 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 3 C8 C15 N13 CONECT C15 3 C14 C4 H15 CONECT C4 3 C3 C15 N5 CONECT N5 2 C4 C1 CONECT C1 3 N2 N5 N6 CONECT N6 3 C1 HN61 HN62 CONECT N13 2 C14 C12 CONECT C12 3 N13 N16 N11 CONECT N16 3 C12 H161 H162 CONECT N11 3 C12 C9 HN11 CONECT C9 3 C8 N11 O10 CONECT O10 1 C9 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H15 1 C15 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HN11 1 N11 END HET BGU 24 HETSYN BGU 2-Amino-lin-Benzogunaine HETNAM BGU 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-o HETNAM 2 BGU ne FORMUL BGU C9 H8 N6 O1 RESIDUE BGV 42 CONECT CAA 3 CAN HAA HAAA CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAQ HAC HACA HACB CONECT CAD 4 CAV HAD HADA HADB CONECT OAE 1 CAM CONECT OAF 1 CAO CONECT OAG 1 CAP CONECT CAH 3 CAI CAO HAH CONECT CAI 3 CAH CAS HAI CONECT CAJ 4 CAQ CAR HAJ HAJA CONECT OAK 2 CAM CAT CONECT OAL 2 CAP CAR CONECT CAM 3 CAB OAE OAK CONECT CAN 3 CAA CAP CAU CONECT CAO 3 OAF CAH CAV CONECT CAP 3 OAG OAL CAN CONECT CAQ 4 CAC CAJ CAS HAQ CONECT CAR 4 CAJ OAL CAU HAR CONECT CAS 4 CAI CAQ CAV HAS CONECT CAT 4 OAK CAU CAV HAT CONECT CAU 4 CAN CAR CAT HAU CONECT CAV 4 CAD CAO CAS CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA END HET BGV 42 HETSYN BGV bigelovin HETNAM BGV (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5 HETNAM 2 BGV -dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]f HETNAM 3 BGV uran-4-yl acetate FORMUL BGV C17 H20 O5 RESIDUE BGX 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 C6 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N1 HC5 CONECT C6 4 C3 HC61 HC62 HC63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HN1 1 N1 CONECT HO2 1 O2 END HET BGX 18 HETNAM BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID FORMUL BGX C6 H9 N1 O2 RESIDUE BH0 73 CONECT C1 4 C2 C9 N3 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 H55 CONECT C6 3 C5 C7 H66 CONECT C7 3 C6 C8 H77 CONECT C8 3 C3 C7 H88 CONECT C9 4 C1 O1 C10 H99 CONECT O1 2 C9 HO3 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 S1 N2 CONECT S1 4 N1 O2 C12 O8 CONECT O2 1 S1 CONECT N2 3 N1 C11 C15 CONECT N3 3 C1 C11 C14 CONECT C11 3 N2 N3 O3 CONECT O3 1 C11 CONECT C14 4 N3 C22 H141 H142 CONECT C15 4 N2 C28 H151 H152 CONECT C12 3 S1 C31 C32 CONECT C17 3 C18 C22 H117 CONECT C18 3 C17 C19 H118 CONECT C19 3 C18 C20 O4 CONECT C20 3 C19 C21 H220 CONECT C21 3 C20 C22 H221 CONECT C22 3 C14 C17 C21 CONECT C23 3 C24 C28 H223 CONECT C24 3 C23 C25 H224 CONECT C25 3 C24 C26 O5 CONECT C26 3 C25 C27 H226 CONECT C27 3 C26 C28 H227 CONECT C28 3 C15 C23 C27 CONECT O4 2 C19 HO2 CONECT O5 2 C25 HO1 CONECT C31 3 C12 C33 H331 CONECT C32 3 C12 C34 H332 CONECT O8 1 S1 CONECT C33 3 C31 C13 C16 CONECT C34 3 C32 C13 H334 CONECT C13 3 C33 C34 H113 CONECT C16 2 C33 N4 CONECT N4 1 C16 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H44 1 C4 CONECT H55 1 C5 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H99 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H117 1 C17 CONECT H118 1 C18 CONECT H220 1 C20 CONECT H221 1 C21 CONECT H223 1 C23 CONECT H224 1 C24 CONECT H226 1 C26 CONECT H227 1 C27 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H334 1 C34 CONECT H113 1 C13 CONECT HO1 1 O5 CONECT HO2 1 O4 CONECT HO3 1 O1 END HET BH0 73 HETNAM BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO HETNAM 2 BH0 -[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE FORMUL BH0 C32 H30 N4 O6 S1 RESIDUE BH1 143 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT CBD 4 CGD CHA CAD HBD CONECT CHA 3 CBD C4D C1A CONECT C4D 3 CHA C3D ND CONECT C3D 3 C4D CAD C2D CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C1D 3 C2D ND CHD CONECT ND 3 C4D C1D HD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 4 C4C CAC C2C H3C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2C 4 C3C CMC C1C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C1C 3 C2C NC CHC CONECT NC 3 C4C C1C HC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B HB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 CHB C3A NA CONECT C3A 4 C4A CMA C2A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 4 C3A C1A CAA H2A CONECT C1A 3 CHA C2A NA CONECT NA 3 C4A C1A HA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H1C1 H1C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HBD 1 CBD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HD 1 ND CONECT HHD 1 CHD CONECT H3C 1 C3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HC 1 NC CONECT HHC 1 CHC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HB 1 NB CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 C2A CONECT HA 1 NA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BH1 143 HETNAM BH1 BACTERIOPHEOPHYTIN FORMUL BH1 C55 H78 N4 O6 RESIDUE BH2 17 CONECT C 3 O CA OXT CONECT N 3 CA H1N HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HA 1 CA CONECT HB 1 CB CONECT H1N 1 N CONECT HOB 1 OB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HOD1 1 OD1 CONECT HXT 1 OXT END HET BH2 17 HETNAM BH2 (3R)-3-hydroxy-L-aspartic acid FORMUL BH2 C4 H7 N1 O5 RESIDUE BH4 32 CONECT N1 2 C2 C10 CONECT C2 3 N1 N3 N11 CONECT N8 3 C7 C10 HN8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C7 N5 C13 H6 CONECT N5 3 C6 C9 HN5 CONECT C4 3 N3 C9 O12 CONECT N3 3 C2 C4 HN3 CONECT C10 3 N1 N8 C9 CONECT C9 3 N5 C4 C10 CONECT C17 4 C15 H171 H172 H173 CONECT O16 2 C15 H16 CONECT C15 4 C17 O16 C13 H15 CONECT N11 3 C2 H111 H112 CONECT O12 1 C4 CONECT C13 4 C6 C15 O14 H13 CONECT O14 2 C13 H14 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H16 1 O16 CONECT H15 1 C15 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H14 1 O14 END HET BH4 32 HETNAM BH4 (6R,1'R,2'S)-5,6,7,8 TETRAHYDROBIOPTERIN FORMUL BH4 C9 H15 N5 O3 RESIDUE BH6 23 CONECT B 3 O1 O2 C3 CONECT CL 1 C14 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C3 4 B N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 C11 H8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 CL C7 C13 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BH6 23 HETNAM BH6 {[(2-chlorobenzoyl)amino]methyl}boronic acid FORMUL BH6 C8 H9 B1 Cl1 N1 O3 RESIDUE BH7 51 CONECT N1 3 C2 C5 HN1 CONECT C2 4 N1 C3 C6 H21A CONECT C3 4 C2 N4 C8 H31 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O9 CONECT C6 4 C2 S7 H61 H62 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 C10 H81 CONECT O9 1 C5 CONECT C10 4 C8 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 H16 H17 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H18 CONECT C17 4 N16 C18 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C18 C20 H23 H24 CONECT C20 4 C19 C21 H25 H26 CONECT C21 4 C20 C22 H27 H28 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H29 CONECT O24 1 C22 CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H31 1 C3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 N16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 O23 END HET BH7 51 HETSYN BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTA HETSYN 2 BH7 NOYLAMINO]-HEXANOIC ACID HETNAM BH7 E-AMINO BIOTINYL CAPROIC ACID FORMUL BH7 C16 H27 N3 O4 S1 RESIDUE BH9 48 CONECT N1 3 C2 N5 HN1 CONECT C2 3 N1 C14 H2 CONECT C4 3 N5 C14 H4 CONECT N5 2 N1 C4 CONECT C6 3 C7 C11 C14 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C9 C12 CONECT C9 3 N8 C10 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 N8 C13 H12 CONECT C13 3 C12 N14 N15 CONECT C14 3 C2 C4 C6 CONECT N14 2 C9 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 O47 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C27 4 C20 C28 C32 C36 CONECT C28 4 C27 H28 H28A H28B CONECT C32 4 C27 H32 H32A H32B CONECT C36 4 C27 H36 H36A H36B CONECT O47 1 C16 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HN1 1 N1 END HET BH9 48 HETNAM BH9 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridi HETNAM 2 BH9 n-2-yl]benzamide FORMUL BH9 C21 H21 N5 O1 RESIDUE BHA 18 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT N4 3 C4 HN41 HN42 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET BHA 18 HETNAM BHA 2-HYDROXY-4-AMINOBENZOIC ACID FORMUL BHA C7 H7 N1 O3 RESIDUE BHB 39 CONECT N4 3 C6 HN41 HN42 CONECT C6 3 N4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C41 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 S1 H91 H92 CONECT S1 2 C9 C16 CONECT C16 4 S1 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C20 C19 CONECT C20 4 N18 H201 H202 H203 CONECT C19 4 N18 H191 H192 H193 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET BHB 39 HETNAM BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-Q HETNAM 2 BHB UINAZOLIN-4-ONE FORMUL BHB C13 H19 N5 O1 S1 RESIDUE BHC 30 CONECT C1 3 CO1 C2 C6 CONECT CO1 3 C1 O11 O12 CONECT O11 1 CO1 CONECT O12 2 CO1 H12 CONECT C2 3 C1 CO2 C3 CONECT CO2 3 C2 O21 O22 CONECT O21 1 CO2 CONECT O22 2 CO2 H22 CONECT C3 3 C2 CO3 C4 CONECT CO3 3 C3 O31 O32 CONECT O31 1 CO3 CONECT O32 2 CO3 H32 CONECT C4 3 C3 CO4 C5 CONECT CO4 3 C4 O41 O42 CONECT O41 1 CO4 CONECT O42 2 CO4 H42 CONECT C5 3 C4 CO5 C6 CONECT CO5 3 C5 O51 O52 CONECT O51 1 CO5 CONECT O52 2 CO5 H52 CONECT C6 3 C1 C5 CO6 CONECT CO6 3 C6 O61 O62 CONECT O61 1 CO6 CONECT O62 2 CO6 H62 CONECT H12 1 O12 CONECT H22 1 O22 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H52 1 O52 CONECT H62 1 O62 END HET BHC 30 HETNAM BHC BENZENE HEXACARBOXYLIC ACID FORMUL BHC C12 H6 O12 RESIDUE BHD 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET BHD 17 HETSYN BHD BETA-HYDROXYASPARTIC ACID HETNAM BHD (3S)-3-hydroxy-L-aspartic acid FORMUL BHD C4 H7 N1 O5 RESIDUE BHE 68 CONECT C1 4 C2 O5 O2A H1 CONECT O1 2 C1B C1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT O6 2 C6A HO6 CONECT C6B 4 C5B H6BA C19 H6BB CONECT C5B 4 C6B C4B H5B H5BA CONECT C4B 4 C5B C3B H4B H4BA CONECT C3B 4 C4B C2B H3B H3BA CONECT C2B 4 C3B C1B H2B H2BA CONECT C1B 4 O1 C2B H1B H1BA CONECT C1A 4 O1 O5A C2A H1A CONECT O5A 2 C1A C5A CONECT C5A 4 O5A C6A C4A H5A CONECT C6A 4 O6 C5A H6AA H6AB CONECT C4A 4 C5A O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C1 C2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO6 1 O6 CONECT H6BA 1 C6B CONECT C19 4 C6B H34 H35 C20 CONECT H6BB 1 C6B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT H34 1 C19 CONECT H35 1 C19 CONECT C20 4 C19 H36 H37 H38 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 END HET BHE 68 HETSYN BHE H-antigen acceptor; alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH HETSYN 2 BHE 2)7CH3 HETNAM BHE octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-gal HETNAM 2 BHE actopyranoside FORMUL BHE C20 H38 O10 RESIDUE BHF 33 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 O2 C10 CONECT O2 1 C9 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C10 C18 O1 CONECT O1 2 C19 C7 CONECT C7 3 C8 O1 C1 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BHF 33 HETSYN BHF 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE HETNAM BHF 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE FORMUL BHF C19 H12 O2 RESIDUE BHG 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET BHG 42 HETNAM BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL FORMUL BHG C12 H24 O6 RESIDUE BHH 22 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 NE H11 H12 CONECT NE 3 C1 CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HH11 CONECT NH2 2 CZ HH21 CONECT OH 2 NH1 HH1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH1 1 OH END HET BHH 22 HETNAM BHH N-BUTYL-N'-HYDROXYGUANIDINE FORMUL BHH C5 H13 N3 O1 RESIDUE BHI 29 CONECT O1 2 C14 HO1 CONECT O2 2 P5 HO2 CONECT O3 1 P5 CONECT O4 2 P5 HO4 CONECT P5 4 O2 O3 O4 O6 CONECT O6 2 P5 P9 CONECT O7 2 P9 HO7 CONECT O8 1 P9 CONECT P9 4 O6 O7 O8 O15 CONECT C10 4 C14 BR H101 H102 CONECT C11 4 C14 H111 H112 H113 CONECT C12 4 C13 O15 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O1 C10 C11 C13 CONECT O15 2 P9 C12 CONECT BR 1 C10 CONECT HO1 1 O1 xxCONECT HO2 1 O2 xxCONECT HO4 1 O4 xxCONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET BHI 29 HETNAM BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL BHI C5 H13 Br1 O8 P2 RESIDUE BHK 30 CONECT CAH 3 CAI CAG HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAG HAL CONECT CAG 3 CAH CAL CAD CONECT CAD 4 CAG CAB HAD HADA CONECT CAB 4 CAD CAC CAA HAB CONECT CAC 3 CAB OAN OAM CONECT OAN 2 CAC HOAN CONECT OAM 1 CAC CONECT CAA 4 CAB CAE HAA HAAA CONECT CAE 3 CAA OAO CAF CONECT OAO 1 CAE CONECT CAF 4 CAE OAP HAF HAFA CONECT OAP 2 CAF HOAP CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAB 1 CAB CONECT HOAN 1 OAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HOAP 1 OAP END HET BHK 30 HETNAM BHK (2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid FORMUL BHK C12 H14 O4 RESIDUE BHL 21 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO7 1 O7 END HET BHL 21 HETSYN BHL 6-BROMOHEXANOL HETNAM BHL 6-BROMOHEXAN-1-OL FORMUL BHL C6 H13 Br1 O1 RESIDUE BHM 31 CONECT BRAI 1 C13 CONECT C13 4BRAI C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N09 CONECT O10 1 C10 CONECT N09 3 C10 C06 H09 CONECT C06 3 N09 C05 C01 CONECT C05 3 C06 C04 H05 CONECT C01 3 C06 C02 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 N08 C04 CONECT N08 3 C03 O02 O01 CONECT O02 1 N08 CONECT O01 1 N08 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H09 1 N09 CONECT H05 1 C05 CONECT H01 1 C01 CONECT H02 1 C02 END HET BHM 31 HETNAM BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROM HETNAM 2 BHM ETHYL)PHENYL]PROPANAMIDE FORMUL BHM C11 H10 Br1 F3 N2 O4 RESIDUE BHN 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 C9 C19 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O18 CONECT O18 2 C18 HO18 CONECT C19 4 N8 C20 H19 H19A CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT C21 4 N11 C22 H21 H21A CONECT O21 2 C20 HO21 CONECT C22 3 C21 O22 O23 CONECT O22 1 C22 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT HO23 1 O23 END HET BHN 52 HETSYN BHN N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic HETSYN 2 BHN acid HETNAM BHN 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy HETNAM 2 BHN l-[(2-hydroxyphenyl)methyl]amino]ethanoic acid FORMUL BHN C20 H24 N2 O6 RESIDUE BHO 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O1 N CONECT O1 1 C CONECT N 3 C O2 HN CONECT O2 2 N HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HO2 1 O2 END HET BHO 17 HETNAM BHO BENZHYDROXAMIC ACID FORMUL BHO C7 H7 N1 O2 RESIDUE BHP 73 CONECT C9 4 C8 C10 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C13 3 O1 C12 N CONECT O1 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT N 3 C13 C14 H CONECT C14 4 N C15 C29 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 O2 CONECT O2 2 C19 C22 CONECT C29 4 C14 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O3 O4T CONECT O3 1 C31 CONECT O4T 2 C31 HXT CONECT C22 4 O2 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C25 3 C24 C26 H25 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H 1 N CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HXT 1 O4T CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H26 1 C26 END HET BHP 73 HETNAM BHP (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)- HETNAM 2 BHP PENTANOIC ACID FORMUL BHP C31 H37 N1 O4 RESIDUE BHQ 38 CONECT O1 2 C1 HO1 CONECT O2 2 C4 HO2 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 O2 C3 C5 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET BHQ 38 HETSYN BHQ 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE HETNAM BHQ 2,5-DITERT-BUTYLBENZENE-1,4-DIOL FORMUL BHQ C14 H22 O2 RESIDUE BHR 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 C9 C19 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O18 CONECT O18 2 C18 HO18 CONECT C19 4 N8 C20 H19 H19A CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT C21 4 N11 C22 H21 H21A CONECT O21 2 C20 HO21 CONECT C22 3 C21 O22 O23 CONECT O22 1 C22 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT HO23 1 O23 END HET BHR 53 HETNAM BHR 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy HETNAM 2 BHR l-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid FORMUL BHR C20 H24 N2 O7 RESIDUE BHS 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C8A C7 HN8 CONECT C1' 4 C6 O1' C2' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET BHS 32 HETNAM BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN FORMUL BHS C9 H15 N5 O3 RESIDUE BHT 82 CONECT O43 1 S39 CONECT S39 4 O43 O44 O45 C32 CONECT O44 1 S39 CONECT O45 2 S39 H45 CONECT C32 3 S39 C26 C38 CONECT C26 3 C32 C23 H26 CONECT C38 3 C32 C33 H38 CONECT C33 3 C38 C27 H33 CONECT C27 3 C33 C23 H27 CONECT C23 3 C26 C27 N20 CONECT N20 3 C23 C17 H20 CONECT C17 3 N20 C12 C11 CONECT C12 3 C17 C6 H12 CONECT C6 3 C12 C2 H6 CONECT C11 3 C17 C5 H11 CONECT C5 3 C11 C2 H5 CONECT C2 3 C6 C5 C1 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C10 C9 CONECT C10 3 C4 C16 H10 CONECT C16 3 C10 C19 H16 CONECT C9 3 C4 C15 H9 CONECT C15 3 C9 C19 H15 CONECT C19 3 C16 C15 N22 CONECT N22 3 C19 C25 H22 CONECT C25 3 N22 C30 C31 CONECT C30 3 C25 C36 H30 CONECT C36 3 C30 C42 H36 CONECT C42 3 C36 S49 C37 CONECT S49 4 C42 O51 O52 O50 CONECT O51 2 S49 H51 CONECT O52 1 S49 CONECT O50 1 S49 CONECT C37 3 C42 C31 H37 CONECT C31 3 C25 C37 H31 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C14 H8 CONECT C14 3 C8 C18 H14 CONECT C7 3 C3 C13 H7 CONECT C13 3 C7 C18 H13 CONECT C18 3 C14 C13 N21 CONECT N21 3 C18 C24 H21 CONECT C24 3 N21 C28 C29 CONECT C28 3 C24 C34 H28 CONECT C29 3 C24 C35 H29 CONECT C35 3 C29 C40 H35 CONECT C40 3 C35 C34 H40 CONECT C34 3 C28 C40 S41 CONECT S41 4 C34 O47 O48 O46 CONECT O47 1 S41 CONECT O48 1 S41 CONECT O46 2 S41 H46 CONECT H45 1 O45 CONECT H26 1 C26 CONECT H38 1 C38 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H20 1 N20 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H36 1 C36 CONECT H51 1 O51 CONECT H37 1 C37 CONECT H31 1 C31 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H46 1 O46 END HET BHT 82 HETSYN BHT BLUE HT HETNAM BHT N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCL HETNAM 2 BHT OHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM FORMUL BHT C37 H30 N3 O9 S3 1+ RESIDUE BHX 33 CONECT O3 1 C2 CONECT C2 3 O3 O2 C4 CONECT O2 2 C2 H13 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 P6 H5 H5A CONECT P6 4 C5 O61 O6 C1 CONECT O61 2 P6 H14 CONECT O6 1 P6 CONECT C1 4 P6 CA H1 H1A CONECT CA 4 C1 C CB HA CONECT C 3 CA O OC CONECT O 1 C CONECT OC 2 C H15 CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD H12 CONECT OE1 1 CD CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H12 1 OE2 CONECT H13 1 O2 xxCONECT H14 1 O61 CONECT H15 1 OC END HET BHX 33 HETNAM BHX (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl HETNAM 2 BHX }pentanedioic acid FORMUL BHX C9 H15 O8 P1 RESIDUE BHY 56 CONECT N1 3 S2 C15 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 S1 C18 HN2 CONECT C4 3 C3 C5 C10 CONECT O4 1 S2 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C13 CONECT C1 3 C2 C6 C14 CONECT O1 1 S1 CONECT S1 4 N2 O1 O2 C19 CONECT O2 1 S1 CONECT S2 4 N1 O4 O3 C20 CONECT C3 3 C2 C4 H3 CONECT O3 1 S2 CONECT C5 3 C4 C6 H5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 C17 C18 H13 CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 N1 C14 H15 H15A CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C13 H17 H17A H17B CONECT C18 4 N2 C13 H18 H18A CONECT C19 4 S1 H19 H19A H19B CONECT C20 4 S2 H20 H20A H20B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET BHY 56 HETSYN BHY (R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diy HETSYN 2 BHY l))dimethanesulfonamide HETNAM BHY N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethan HETNAM 2 BHY esulfonamide FORMUL BHY C20 H28 N2 O4 S2 RESIDUE BHZ 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 C9 C19 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 N8 C20 H19 H19A CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT C21 4 N11 C22 H21 H21A CONECT O21 2 C20 HO21 CONECT C22 3 C21 O22 O23 CONECT O22 1 C22 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT HO23 1 O23 END HET BHZ 51 HETNAM BHZ 2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydrox HETNAM 2 BHZ yphenyl)methyl]amino]ethanoic acid FORMUL BHZ C20 H24 N2 O5 RESIDUE BI1 55 CONECT CBD 4 NBC HBD1 HBD2 HBD3 CONECT NBC 3 CBD CBE CBB CONECT CBE 4 NBC HBE1 HBE2 HBE3 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI1 55 HETSYN BI1 RBT205 INHIBITOR HETNAM BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-IND HETNAM 2 BI1 OL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI1 C25 H24 N4 O2 RESIDUE BI2 59 CONECT CBD 4 NBC HBD1 HBD2 HBD3 CONECT NBC 3 CBD CBG CBB CONECT CBG 4 NBC CBF HBG1 HBG2 CONECT CBF 4 CBG CBE HBF1 HBF2 CONECT CBE 4 CBF CBB HBE1 HBE2 CONECT CBB 4 NBC CBE CBA HBB CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBB 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI2 59 HETNAM BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ET HETNAM 2 BI2 HYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI2 C27 H26 N4 O2 RESIDUE BI3 49 CONECT NBC 3 CBB HBC1 HBC2 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBC1 1 NBC CONECT HBC2 1 NBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI3 49 HETSYN BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINAS HETSYN 2 BI3 E-1 HETNAM BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1 HETNAM 2 BI3 H-PYRROLE-2,5-DIONE FORMUL BI3 C23 H20 N4 O2 RESIDUE BI4 59 CONECT O32 1 C18 CONECT C18 3 O32 C17 N19 CONECT C17 3 C18 C16 C21 CONECT C16 3 C17 C15 C8 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C10 3 C15 C11 N9 CONECT C11 3 C12 C10 H11 CONECT N9 3 C10 C8 HN9 CONECT C8 3 C16 N9 H8 CONECT N19 3 C18 C20 H19 CONECT C20 3 N19 O33 C21 CONECT O33 1 C20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C21 C7 C23 CONECT C7 3 C22 N6 H7 CONECT C23 3 C22 C5 C1 CONECT C5 3 C23 C4 N6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C23 C2 H1 CONECT N6 3 C7 C5 C24 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 N30 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C26 C29 C31 CONECT C31 4 N30 H311 H312 H313 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H19 1 N19 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET BI4 59 HETNAM BI4 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHY HETNAM 2 BI4 L]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE FORMUL BI4 C27 H26 N4 O2 RESIDUE BI5 39 CONECT N1 2 C1 C5 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C1 N2 H61 H62 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C8 O2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O1 2 C11 C14 CONECT C14 3 O1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O2 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BI5 39 HETNAM BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE FORMUL BI5 C19 H16 N2 O2 RESIDUE BI6 70 CONECT C49 4 C9 C8 H491 H492 CONECT C9 4 C49 C10 H91C H92C CONECT C10 4 C9 N3 C11 H10 CONECT N3 3 C10 C6 C13 CONECT C6 3 N3 C5 O2 CONECT C5 4 C6 N2 C7 H5 CONECT N2 3 C5 C4 H2 CONECT C4 3 N2 C1 O1 CONECT C1 4 C4 C2 N1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 H31C H32C H33C CONECT N1 2 C1 C26 CONECT O1 1 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C49 C7 H8 CONECT O2 1 C6 CONECT C13 4 N3 C14 C12 H13 CONECT C14 3 C13 O3 N4 CONECT O3 1 C14 CONECT N4 3 C14 C15 H4 CONECT C15 4 N4 C17 C16 H15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C26 3 N1 H261 H262 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C16 3 C15 C23 C27 CONECT C23 3 C16 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C28 H25 CONECT C27 3 C16 C28 H27 CONECT C28 3 C25 C27 H28 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C10 C12 H111 H112 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 N4 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 END HET BI6 70 HETNAM BI6 (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLID HETNAM 2 BI6 ENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAH HETNAM 3 BI6 YDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE FORMUL BI6 C29 H34 N4 O3 RESIDUE BI7 59 CONECT O13 1 C6 CONECT C6 3 O13 N12 C2 CONECT N12 3 C6 C19 C11 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C30 C31 C32 CONECT C30 4 N29 H301 H302 H303 CONECT C31 4 N29 H311 H312 H313 CONECT C32 4 N29 H321 H322 H323 CONECT C2 4 C6 C1 C5 H2 CONECT C1 4 C2 N3 C4 H1 CONECT N3 3 C1 C8 C7 CONECT C8 4 N3 C15 H81C H82C CONECT C15 4 C8 C14 H151 H152 CONECT C14 4 C15 C7 H141 H142 CONECT C7 4 N3 C14 C5 H7 CONECT C5 4 C2 C7 C11 H5 CONECT C11 3 N12 C5 O18 CONECT O18 1 C11 CONECT C4 3 C1 C16 N9 CONECT C16 3 C4 C17 H16 CONECT N9 2 C4 O10 CONECT O10 2 N9 C17 CONECT C17 3 C16 O10 C20 CONECT C20 3 C17 C22 S1 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C25 H24 CONECT S1 2 C20 C25 CONECT C25 3 C24 S1 CL1 CONECT CL1 1 C25 CONECT H2 1 C2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H24 1 C24 END HET BI7 59 HETNAM BI7 3-[(3AS,4R,8AS,8BR)-4-[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3 HETNAM 2 BI7 -YL]-1,3-DIOXOOCTAHYDROPYRROLO[3,4-A]PYRROLIZIN-2(3H)-Y HETNAM 3 BI7 L]-N,N,N-TRIMETHYLPROPAN-1-AMINIUM FORMUL BI7 C22 H28 Cl1 N4 O3 S1 RESIDUE BI8 52 CONECT CB0 4 NAO HB01 HB02 HB03 CONECT NBC 3 CBB HBC1 HBC2 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CB0 CAN CAL CONECT CAL 3 CAK NAO HAL CONECT HB01 1 CB0 CONECT HB02 1 CB0 CONECT HB03 1 CB0 CONECT HBC1 1 NBC CONECT HBC2 1 NBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAL 1 CAL END HET BI8 52 HETNAM BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDO HETNAM 2 BI8 L-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI8 C24 H22 N4 O2 RESIDUE BI9 58 CONECT CBC 4 CBE NBB HBC1 HBC2 CONECT CBE 4 CBC OBG HBE1 HBE2 CONECT OBG 2 CBE CBF CONECT CBF 4 OBG CBD HBF1 HBF2 CONECT CBD 4 CBF NBB HBD1 HBD2 CONECT NBB 3 CBC CBD CBA CONECT CBA 3 NBB CAY CAX CONECT CAY 3 CBA CAS HAY CONECT CAS 3 CAY OAT CAL CONECT OAT 2 CAS CAU CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT CAX 3 CBA CAR HAX CONECT CAR 3 CAX CAL HAR CONECT CAL 3 CAS CAR NAH CONECT NAH 3 CAL C2 HAH CONECT C2 3 NAH N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 CL5 C4 CONECT CL5 1 C5 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 CAJ HAE CONECT CAJ 3 NAE CAQ CAP CONECT CAQ 3 CAJ CAW HAQ CONECT CAW 3 CAQ CAZ HAW CONECT CAZ 3 CAW CAV HAZ CONECT CAV 3 CAZ CAP HAV CONECT CAP 3 CAJ CAV CAO CONECT CAO 3 CAP OAI NAN CONECT OAI 1 CAO CONECT NAN 3 CAO CAM HAN CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAR 1 CAR CONECT HAH 1 NAH CONECT H6 1 C6 CONECT HAE 1 NAE CONECT HAQ 1 CAQ CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET BI9 58 HETNAM BI9 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO HETNAM 2 BI9 ]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE FORMUL BI9 C23 H25 Cl1 N6 O3 RESIDUE BIA 51 CONECT N2 3 C21 C25 C31 CONECT C3 3 C7 C11 H3 CONECT C4 3 C10 C31 H4 CONECT O5 2 C32 H5 CONECT C6 3 O8 C11 C22 CONECT C7 3 C3 O9 C32 CONECT O8 1 C6 CONECT O9 2 C7 H9 CONECT C10 3 C4 C37 H10 CONECT C11 3 C3 C6 C19 CONECT C12 4 N23 C25 H121 H122 CONECT N14 3 O17 O18 C28 CONECT C16 4 C21 N23 H161 H162 CONECT O17 1 N14 CONECT O18 1 N14 CONECT C19 3 C11 C28 H19 CONECT C21 4 N2 C16 H211 H212 CONECT C22 4 C6 C27 H221 H222 CONECT N23 3 C12 C16 C27 CONECT C24 3 C26 C33 C37 CONECT C25 4 N2 C12 H251 H252 CONECT C26 3 C24 C31 H26 CONECT C27 4 C22 N23 H271 H272 CONECT C28 3 N14 C19 C32 CONECT C31 3 N2 C4 C26 CONECT C32 3 O5 C7 C28 CONECT C33 4 C24 F37 F38 F39 CONECT F37 1 C33 CONECT F38 1 C33 CONECT F39 1 C33 CONECT C37 3 C10 C24 H37 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O5 CONECT H9 1 O9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H37 1 C37 END HET BIA 51 HETSYN BIA BIA 3-335 HETNAM BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHY HETNAM 2 BIA L) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE FORMUL BIA C20 H20 F3 N3 O5 RESIDUE BIB 15 CONECT O7 1 C5 CONECT C5 3 O7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C2 C4 H3 CONECT C2 4 C3 H21 H22 H23 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 HN11 HN12 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET BIB 15 HETNAM BIB BETA-AMINO ISOBUTYRATE FORMUL BIB C4 H8 N1 O2 1- RESIDUE BIC 39 CONECT C1 4 C2 N2 C8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT C4 4 C5 N1 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 N3 C9 CONECT C7 3 C6 N2 O1 CONECT N1 3 C3 C4 N2 CONECT N2 3 C1 C7 N1 CONECT O1 1 C7 CONECT C8 3 C1 O2 H8 CONECT O2 1 C8 CONECT N3 3 C6 HN31 HN32 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET BIC 39 HETNAM BIC 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZAN HETNAM 2 BIC ONAN-2-ONE FORMUL BIC C15 H19 N3 O2 RESIDUE BID 118 CONECT O5 1 C18 CONECT C18 3 O5 C16 N2 CONECT C16 4 C18 C17 C15 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 HO4 CONECT C14 4 C15 N1 H141 H142 CONECT N1 3 C14 C13 HN1 CONECT C13 3 N1 O3 C12 CONECT O3 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 O2 H11 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT O2 2 C11 C6 CONECT C6 4 C7 O2 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O1 C3 CONECT O1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 4 C2 H11A H12 H13 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O6 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O6 C28 O7 CONECT O6 2 C22 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 O7 C32 H31 CONECT O7 2 C27 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 C40 O8 H39 CONECT C40 4 C39 H401 H402 H403 CONECT O8 2 C39 HO8 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN1 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HO8 1 O8 END HET BID 118 HETSYN BID (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-H HETSYN 2 BID YDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASP HETSYN 3 BID IRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-M HETSYN 4 BID ETHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2 HETSYN 5 BID -YL}ACETYL)AMINO]BUTANAMIDE HETNAM BID BISTRAMIDE A FORMUL BID C40 H68 N2 O8 RESIDUE BIE 28 CONECT O5 1 C7 CONECT C7 3 O5 C4 C8 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 N1 C2 CONECT N1 3 C3 O4 O3 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 H1 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET BIE 28 HETSYN BIE BIA 3-335 HETNAM BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE FORMUL BIE C13 H9 N1 O5 RESIDUE BIF 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 C12 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT C8 3 C9 C13 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CZ C11 C13 CONECT C13 3 C8 C12 H13 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET BIF 33 HETSYN BIF BIPHENYLALANINE HETNAM BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID FORMUL BIF C15 H15 N1 O2 RESIDUE BIG 48 CONECT C2 3 N3 N1 H2 CONECT C5 3 C4 N7 C6 CONECT C4 3 C5 N3 C9 CONECT C8 3 N7 C9 H8 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C3' C5' C1' H4' CONECT C5' 4 C4' S5' H5' H5'A CONECT S5' 2 C5' C20 CONECT C20 4 S5' C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C1' 4 C4' N1' H1' H1'A CONECT N1' 3 C1' C2' C10 CONECT C2' 4 C3' N1' H2' H2'A CONECT C10 4 N1' C9 H10 H10A CONECT N7 3 C5 C8 HN7 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N1 2 C2 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET BIG 48 HETSYN BIG butylthio-DADMe-Immucillin A HETNAM BIG (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 BIG hyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol FORMUL BIG C16 H25 N5 O1 S1 RESIDUE BIH 26 CONECT O31 1 S3 CONECT S3 4 O31 O32 O3 C2 CONECT O32 1 S3 CONECT O3 2 S3 HO3 CONECT C2 3 S3 C1 C4 CONECT C1 3 C2 C H1 CONECT C 3 C1 C8A H CONECT C8A 3 C C5 C4A CONECT C5 3 C8A C7 H5 CONECT C4A 3 C8A C4 C9 CONECT C4 3 C2 C4A H4 CONECT C9 3 C4A C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C5 C8 S6 CONECT S6 4 C7 O6 O61 O1 CONECT O6 2 S6 HO6 CONECT O61 1 S6 CONECT O1 1 S6 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H 1 C CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO6 1 O6 END HET BIH 26 HETSYN BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHO HETSYN 2 BIH NIC ACID HETNAM BIH NAPHTHALENE-2,6-DISULFONIC ACID FORMUL BIH C10 H8 O6 S2 RESIDUE BII 69 CONECT CAI 4 CAN HAI1 HAI2 HAI3 CONECT CAN 4 CAI CAW NAO HAN CONECT CAW 4 CAN HAW1 HAW2 HAW3 CONECT NAO 3 CAN SAP HAO CONECT SAP 4 NAO OAX OAJ CAQ CONECT OAX 1 SAP CONECT OAJ 1 SAP CONECT CAQ 3 SAP CAY CAK CONECT CAY 3 CAQ CBC HAY CONECT CBC 3 CAY CAZ HBC CONECT CAZ 3 CBC CAR HAZ CONECT CAR 3 CAZ CAK HAR CONECT CAK 3 CAQ CAR NAE CONECT NAE 3 CAK C4 HAE CONECT C4 3 NAE N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAH CONECT NAH 2 C2 CAM CONECT CAM 3 NAH CAT CAS CONECT CAT 3 CAM CBB OAU CONECT CBB 3 CAT CBD HBB CONECT OAU 2 CAT CAV CONECT CAV 4 OAU HAV1 HAV2 HAV3 CONECT CAS 3 CAM CBA HAS CONECT CBA 3 CAS CBD HBA CONECT CBD 4 CBB CBA NBE HBD CONECT NBE 3 CBD CBG CBF CONECT CBG 4 NBE CBI HBG1 HBG2 CONECT CBF 4 NBE CBH HBF1 HBF2 CONECT CBH 4 CBF CBI HBH1 HBH2 CONECT CBI 4 CBG CBH NBJ HBI CONECT NBJ 3 CBI CBK HBJ CONECT CBK 4 NBJ HBK1 HBK2 HBK3 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAN 1 CAN CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAO 1 NAO CONECT HAY 1 CAY CONECT HBC 1 CBC CONECT HAZ 1 CAZ CONECT HAR 1 CAR CONECT HAE 1 NAE CONECT H6 1 C6 CONECT HAS 1 CAS CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HBA 1 CBA CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBI 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBJ 1 NBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBK3 1 CBK END HET BII 69 HETNAM BII 2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMI HETNAM 2 BII NO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)P HETNAM 3 BII YRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMID HETNAM 4 BII E FORMUL BII C25 H32 Cl1 N7 O3 S1 RESIDUE BIJ 63 CONECT CBD 4 CBF NBC HBD1 HBD2 CONECT CBF 4 CBD NBH HBF1 HBF2 CONECT NBH 3 CBF CBI CBG CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBG 4 NBH CBE HBG1 HBG2 CONECT CBE 4 CBG NBC HBE1 HBE2 CONECT NBC 3 CBD CBE CBA CONECT CBA 3 NBC CAW CAV CONECT CAW 3 CBA CAQ HAW CONECT CAQ 3 CAW OAR CAL CONECT OAR 2 CAQ CAS CONECT CAS 4 OAR HAS1 HAS2 HAS3 CONECT CAV 3 CBA CAP HAV CONECT CAP 3 CAV CAL HAP CONECT CAL 3 CAQ CAP NAH CONECT NAH 2 CAL C2 CONECT C2 3 NAH N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 4 C6 CL5 C4 H5 CONECT CL5 1 C5 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 CAJ HAE CONECT CAJ 3 NAE CAN CAO CONECT CAN 3 CAJ CAM CAY CONECT CAM 3 CAN OAI NAU CONECT OAI 1 CAM CONECT NAU 3 CAM CAT CAX CONECT CAT 4 NAU HAT1 HAT2 HAT3 CONECT CAX 4 NAU CAY HX2 HAX CONECT CAY 3 CAN CAX CBB CONECT CBB 3 CAY CAZ HBB CONECT CAZ 3 CBB CAO HAZ CONECT CAO 3 CAJ CAZ HAO CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAP 1 CAP CONECT H6 1 C6 CONECT H5 1 C5 CONECT HX2 1 CAX CONECT HAE 1 NAE CONECT HAO 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAX 1 CAX CONECT HBB 1 CBB CONECT HAZ 1 CAZ END HET BIJ 63 HETNAM BIJ 7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN HETNAM 2 BIJ -1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2- HETNAM 3 BIJ METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE FORMUL BIJ C25 H28 Cl1 N7 O2 RESIDUE BIK 23 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C4A C1 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C6 C4A H5 CONECT C4 3 C4A C3 H4 CONECT C1 3 C8A C2 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C4 C2 C31 CONECT C31 3 C3 O32 O31 CONECT O32 2 C31 H32 CONECT O31 1 C31 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H32 1 O32 END HET BIK 23 HETSYN BIK 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID HETNAM BIK 3,7-DIHYDROXY-2-NAPHTHOIC ACID FORMUL BIK C11 H8 O4 RESIDUE BIL 25 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB HA HAA CONECT CB 4 CA N CG HB CONECT N 3 CB HN HNA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG H3D2 H2D2 H1D2 CONECT CD1 4 CG CE1 H1D1 H2D1 CONECT CE1 4 CD1 H3E1 H2E1 H1E1 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HN 1 N CONECT HG 1 CG CONECT H3D2 1 CD2 CONECT H2D2 1 CD2 CONECT H1D2 1 CD2 CONECT H1D1 1 CD1 CONECT H2D1 1 CD1 CONECT H3E1 1 CE1 CONECT H2E1 1 CE1 CONECT H1E1 1 CE1 CONECT OXT 2 C HXT CONECT HNA 1 N CONECT HXT 1 OXT END HET BIL 25 HETSYN BIL (R,S)-beta-3-homoisoleucine HETNAM BIL (3R,4S)-3-amino-4-methylhexanoic acid FORMUL BIL C7 H15 N1 O2 RESIDUE BIM 74 CONECT C1 3 C3 O25 N2 CONECT C3 3 C1 C5 C11 CONECT C4 3 C5 O24 N2 CONECT C5 3 C3 C4 C6 CONECT C6 3 C5 C7 C8 CONECT C7 3 C6 C16 C9 CONECT C8 3 C6 N10 H8 CONECT N10 3 C8 C35 C9 CONECT C11 3 C3 C12 C13 CONECT C12 3 C11 N14 H12 CONECT C15 3 C13 C22 N14 CONECT C16 3 C7 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C18 3 C19 C9 H18 CONECT C19 3 C17 C18 H19 CONECT C21 3 C23 C20 H21 CONECT C23 3 C21 C22 H23 CONECT O25 1 C1 CONECT C27 4 C26 C28 H271 H272 CONECT C30 3 C32 C29 H30 CONECT C32 3 C30 C34 H32 CONECT C33 3 C34 N31 N39 CONECT C34 3 C32 C33 C37 CONECT C35 4 N10 C36 H351 H352 CONECT C36 4 C35 C38 H361 H362 CONECT C37 4 C34 C38 H371 H372 CONECT C38 4 C36 C37 H381 H382 CONECT C40 4 N39 H401 H402 H403 CONECT C13 3 C11 C15 C20 CONECT C20 3 C21 C13 H20 CONECT C22 3 C15 C23 H22 CONECT N14 3 C12 C15 C26 CONECT C26 4 C27 N14 H261 H262 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C30 C28 N31 CONECT N31 2 C33 C29 CONECT N39 3 C33 C40 C41 CONECT C41 4 N39 H411 H412 H413 CONECT O24 1 C4 CONECT N2 3 C1 C4 HN2 CONECT C9 3 C7 N10 C18 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HN2 1 N2 END HET BIM 74 HETNAM BIM BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE FORMUL BIM C34 H33 N5 O2 RESIDUE BIN 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C11 C18 CONECT C9 3 C12 C14 N10 CONECT C11 3 C8 C15 N10 CONECT C12 3 C7 C9 C13 CONECT C13 3 C12 O3A O3B CONECT C14 3 C9 O4A O4B CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 N10 H171 H172 CONECT C18 3 C8 O8A O8 CONECT C19 4 C20 C21 O8 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT N10 3 C9 C11 C17 CONECT O3A 1 C13 CONECT O3B 2 C13 HOB3 CONECT O4A 1 C14 CONECT O4B 2 C14 HOB4 CONECT O8A 1 C18 CONECT O8 2 C18 C19 CONECT CL2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOB3 1 O3B CONECT HOB4 1 O4B END HET BIN 49 HETNAM BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYC HETNAM 2 BIN ARBONYL-6-METHYL-PYRIDINIUM FORMUL BIN C20 H21 Cl1 N1 O6 1+ RESIDUE BIO 28 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 2 C8A C7 CONECT C7 3 N8 C6 H7 CONECT C6 3 C7 N5 C9 CONECT N5 2 C4A C6 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BIO 28 HETNAM BIO BIOPTERIN FORMUL BIO C9 H11 N5 O3 RESIDUE BIP 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C H2 CONECT C3 4 C2 I H31 H32 CONECT I 1 C3 CONECT C 4 C2 C1' H1 H2A CONECT C1' 3 C C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C CONECT H2A 1 C CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET BIP 24 HETNAM BIP 2-BENZYL-3-IODOPROPANOIC ACID FORMUL BIP C10 H11 I1 O2 RESIDUE BIQ 84 CONECT C1 3 C2 C48 H1 CONECT C2 3 C1 C3 C45 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 N6 O44 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C41 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 O15 CONECT N14 3 C13 H141 H142 CONECT O15 1 C13 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 C26 H19 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C19 C27 H261 H262 CONECT C27 3 C26 C28 C43 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 C42 CONECT O31 2 C30 C32 CONECT C32 3 O31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 N38 CONECT N38 3 C37 O39 O40 CONECT O39 1 N38 CONECT O40 1 N38 CONECT C41 4 C7 C34 H411 H412 CONECT C42 3 C30 C43 H42 CONECT C43 3 C27 C42 H43 CONECT O44 1 C5 CONECT C45 3 C2 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C1 C47 H48 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 END HET BIQ 84 HETNAM BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15- HETNAM 2 BIQ [(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2 HETNAM 3 BIQ .2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARB HETNAM 4 BIQ AMATE FORMUL BIQ C33 H36 N6 O9 RESIDUE BIR 56 CONECT C3 4 C2 H31 H32 H33 CONECT C2 4 C3 N1 P4 H2 CONECT N1 3 C2 HN11 HN12 CONECT P4 4 C2 O6 O5 C7 CONECT O6 1 P4 CONECT O5 2 P4 HO5 CONECT C7 4 P4 C8 H71 H72 CONECT C8 4 C7 C10 C9 H8 CONECT C10 3 C8 O23 N24 CONECT O23 1 C10 CONECT N24 3 C10 C25 H24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 O29 CONECT O28 2 C27 H28 CONECT O29 1 C27 CONECT C9 4 C8 C11 H91 H92 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 xxCONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H28 1 O28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BIR 56 HETNAM BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHEN HETNAM 2 BIR YL-4-YLMETHYL)PROPANOYL]ALANINE FORMUL BIR C21 H27 N2 O5 P1 RESIDUE BIS 61 CONECT PB 4 O2B O3B O3A C11 CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 PB F11 F12 C12 CONECT F11 1 C11 CONECT F12 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 F51 F52 PN CONECT F51 1 C15 CONECT F52 1 C15 CONECT PN 4 C15 ON1 ON2 ON3 CONECT ON1 2 PN HO1 CONECT ON2 2 PN HO2 CONECT ON3 1 PN xxCONECT HO2B 1 O2B xxCONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 xxCONECT HO1 1 ON1 xxCONECT HO2 1 ON2 END HET BIS 61 HETNAM BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLA HETNAM 2 BIS TE ESTER FORMUL BIS C15 H22 F4 N5 O12 P3 RESIDUE BIT 38 CONECT O2 1 C4 CONECT C4 3 O2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C18 C8 CONECT C18 4 C7 H181 H182 H183 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C3 4 C4 C11 O1 C2 CONECT C11 3 C3 N2 N1 CONECT N2 2 C10 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C11 C1 C12 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET BIT 38 HETSYN BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3, HETSYN 2 BIT 3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE HETNAM BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B] HETNAM 2 BIT -7-METHYLQUINOLIN-4-ONE FORMUL BIT C18 H16 N2 O2 RESIDUE BIU 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG2 HG2A HG2B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CD1 4 CG1 BR HD1 HD1A CONECT C 3 CA O OXT CONECT O 1 C CONECT BR 1 CD1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET BIU 22 HETNAM BIU 5-bromo-L-isoleucine FORMUL BIU C6 H12 Br1 N1 O2 RESIDUE BIV 90 CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT C21 4 C20 C28 H211 H212 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O4 C32 C33 CONECT O4 2 C30 HO4 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HO4 1 O4 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET BIV 90 HETSYN BIV GEMINI HETNAM BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL HETNAM 2 BIV , 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E) FORMUL BIV C32 H54 O4 RESIDUE BIW 65 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C24 CONECT C8 3 N7 C9 C16 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 C8 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O19 H18 CONECT O19 2 C18 C20 CONECT C20 3 C16 O19 H20 CONECT C21 3 C1 O22 O23 CONECT O22 2 C21 HO22 CONECT O23 1 C21 CONECT C24 4 N7 C25 H24 H24A CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C32 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 C33 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N27 C31 H32 H32A CONECT C33 3 C30 O34 O35 CONECT O34 2 C33 HO34 CONECT O35 1 C33 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HO34 1 O34 END HET BIW 65 HETNAM BIW 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl HETNAM 2 BIW -2-furan-3-yl-1H-indole-6-carboxylic acid FORMUL BIW C27 H30 N2 O6 RESIDUE BIX 38 CONECT C2 4 C3 C4 N H2 CONECT C5 4 C4 P6 H5 H5A CONECT C3 3 C2 O1 O3 CONECT C4 4 C2 C5 H4 H4A CONECT C1 4 CA P6 H1 H1A CONECT O1 2 C3 H16 CONECT OE2 2 CD H15 CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 C1 CB C HA CONECT C 3 CA OC O CONECT OC 2 C H17 CONECT O 1 C CONECT P6 4 C5 C1 O61 O6 CONECT O61 2 P6 H18 CONECT O6 1 P6 CONECT N 3 C2 HN HNA CONECT O3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 OE2 CONECT H16 1 O1 CONECT H17 1 OC xxCONECT H18 1 O61 END HET BIX 38 HETNAM BIX (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)pho HETNAM 2 BIX sphoryl]methyl}pentanedioic acid FORMUL BIX C10 H18 N1 O8 P1 RESIDUE BIY 25 CONECT O14 1 C12 CONECT C12 3 O14 C3 OXT CONECT C3 3 C12 C2 S4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C6 H1 CONECT S4 2 C3 C5 CONECT C5 4 S4 C11 C10 C6 CONECT C11 4 C5 H111 H112 H113 CONECT C10 4 C5 H101 H102 H103 CONECT C6 4 N1 C5 C7 H6 CONECT C7 3 C6 O9 O8 CONECT O9 1 C7 CONECT O8 2 C7 H8 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 O8 END HET BIY 25 HETNAM BIY (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicar HETNAM 2 BIY boxylic acid FORMUL BIY C8 H11 N1 O4 S1 RESIDUE BIZ 94 CONECT C 3 O N1 N1' CONECT O 1 C CONECT N1 3 C C2 HN1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 C10 C11 CONECT C10 3 C4 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 C17 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 C18 H15 CONECT C16 3 C15 C17 C23 CONECT C17 3 N13 C16 C19 CONECT C18 4 C15 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 O21 C22 CONECT O21 2 C20 HO2 CONECT C22 3 C20 C23 N27 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 C26 CONECT C25 3 C24 N27 H25 CONECT C26 4 C24 H261 H262 H263 CONECT N27 3 C22 C25 HN7 CONECT N1' 3 C C2' HN1' CONECT C2' 3 N1' C3' C7' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' CA' CONECT C5' 3 C4' C6' N8' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C2' C6' H7' CONECT N8' 3 C5' C9' HN8' CONECT C9' 3 N8' CA' CB' CONECT CA' 3 C4' C9' H10' CONECT CB' 3 C9' OC' ND' CONECT OC' 1 CB' CONECT ND' 3 CB' CE' CH' CONECT CE' 4 ND' CF' H4'1 H4'2 CONECT CF' 4 CE' CG' CI' H15' CONECT CG' 3 CF' CH' CN' CONECT CH' 3 ND' CG' CJ' CONECT CI' 4 CF' H8'1 H8'2 H8'3 CONECT CJ' 3 CH' CK' H19' CONECT CK' 3 CJ' OL' CM' CONECT OL' 2 CK' HO2' CONECT CM' 3 CK' CN' NR' CONECT CN' 3 CG' CM' CO' CONECT CO' 3 CN' CP' CQ' CONECT CP' 3 CO' NR' H25' CONECT CQ' 4 CO' H6'1 H6'2 H6'3 CONECT NR' 3 CM' CP' HN7' CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO2 1 O21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN7 1 N27 CONECT HN1' 1 N1' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN8' 1 N8' CONECT H10' 1 CA' CONECT H4'1 1 CE' CONECT H4'2 1 CE' CONECT H15' 1 CF' CONECT H8'1 1 CI' CONECT H8'2 1 CI' CONECT H8'3 1 CI' CONECT H19' 1 CJ' CONECT HO2' 1 OL' CONECT H25' 1 CP' CONECT H6'1 1 CQ' CONECT H6'2 1 CQ' CONECT H6'3 1 CQ' CONECT HN7' 1 NR' END HET BIZ 94 HETNAM BIZ BIZELESIN FORMUL BIZ C43 H38 N8 O5 RESIDUE BJ1 42 CONECT OAA 2 CAJ HOAA CONECT OAB 2 CAK HOAB CONECT OAC 2 CAO HOAC CONECT OAD 2 CAP HOAD CONECT OAE 2 CAQ HOAE CONECT OAF 2 CAR HOAF CONECT OAG 1 SAV CONECT OAH 1 SAV CONECT OAI 1 SAV CONECT CAJ 4 OAA CAO HAJ HAJA CONECT CAK 4 OAB CAS HAK HAKA CONECT CAL 4 CAP SAU HAL HALA CONECT CAM 4 CAQ SAU HAM HAMA CONECT OAN 2 CAT SAV CONECT CAO 4 OAC CAJ CAT HAO CONECT CAP 4 OAD CAL CAR HAP CONECT CAQ 4 OAE CAM CAT HAQ CONECT CAR 4 OAF CAP CAS HAR CONECT CAS 4 CAK CAR SAU HAS CONECT CAT 4 OAN CAO CAQ HAT CONECT SAU 3 CAL CAM CAS CONECT SAV 4 OAG OAH OAI OAN CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET BJ1 42 HETNAM BJ1 (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-d HETNAM 2 BJ1 ihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2 HETNAM 3 BJ1 -hydroxypropyl sulfate FORMUL BJ1 C10 H20 O10 S2 RESIDUE BJA 75 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O28 O29 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O28 1 S8 CONECT O29 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C30 C11 H10 CONECT C30 4 C10 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 HN33 CONECT C34 3 N33 N36 N35 CONECT N36 3 C34 HN36 HN3A CONECT N35 2 C34 HN35 CONECT C11 3 C10 O27 N12 CONECT O27 1 C11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C17 C14 H13 CONECT C17 3 C13 O26 N18 CONECT O26 1 C17 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N12 C15 H16 H16A CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C37 C22 CONECT C37 3 C23 N38 N39 CONECT N38 2 C37 HN38 CONECT N39 3 C37 HN39 HN3B CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT HN35 1 N35 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HN38 1 N38 CONECT HN39 1 N39 CONECT HN3B 1 N39 CONECT H22 1 C22 CONECT H21 1 C21 END HET BJA 75 HETNAM BJA (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentan HETNAM 2 BJA oyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-car HETNAM 3 BJA boxamide FORMUL BJA C26 H36 N8 O4 S1 RESIDUE BJC 92 CONECT N1 3 C2 C14 C16 CONECT C2 4 N1 C5 H2 H2A CONECT C5 4 C2 C8 H5 H5A CONECT C8 4 C5 C11 H8 H8A CONECT C11 4 C8 C14 H11 H11A CONECT C14 3 N1 C11 O15 CONECT O15 1 C14 CONECT C16 4 N1 C17 C85 C89 CONECT C17 4 C16 C19 C30 H17 CONECT C19 4 C17 C22 H19 H19A CONECT C22 4 C19 C24 C33 H22 CONECT C24 4 C22 C27 H24 H24A CONECT C27 4 C24 C30 H27 H27A CONECT C30 4 C17 C27 H30 H30A CONECT C33 3 C22 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C37 HN35 CONECT C37 4 N35 C39 C71 H37 CONECT C39 4 C37 O41 C43 H39 CONECT O41 2 C39 HO41 CONECT C43 4 C39 N46 H43 H43A CONECT N46 3 C43 C48 HN46 CONECT C48 4 N46 C51 H48 H48A CONECT C51 3 C48 C52 C59 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C55 C61 CONECT C55 3 C54 C57 H55 CONECT C57 3 C55 C59 H57 CONECT C59 3 C51 C57 H59 CONECT C61 4 C54 C63 C67 H61 CONECT C63 4 C61 H63 H63A H63B CONECT C67 4 C61 H67 H67A H67B CONECT C71 4 C37 C74 H71 H71A CONECT C74 3 C71 C75 C83 CONECT C75 3 C74 C77 H75 CONECT C77 3 C75 C79 H77 CONECT C79 3 C77 C81 H79 CONECT C81 3 C79 C83 H81 CONECT C83 3 C74 C81 H83 CONECT C85 4 C16 H85 H85A H85B CONECT C89 4 C16 H89 H89A H89B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN35 1 N35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT HO41 1 O41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN46 1 N46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H67B 1 C67 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H75 1 C75 CONECT H77 1 C77 CONECT H79 1 C79 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H89B 1 C89 END HET BJC 92 HETSYN BJC (1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyc HETSYN 2 BJC lohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-( HETSYN 3 BJC 3-isopropyl-benzylamino)-propyl]-amide HETNAM BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylet HETNAM 2 BJC hyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin- HETNAM 3 BJC 1-yl)ethyl]cyclohexanecarboxamide FORMUL BJC C35 H51 N3 O3 RESIDUE BJH 33 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 H41 H42 H43 CONECT O2 1 C3 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 O5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT O5 2 C10 HO5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HOB2 1 OB2 CONECT HO5 1 O5 END HET BJH 33 HETNAM BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BOR HETNAM 2 BJH ONIC ACID FORMUL BJH C11 H14 B1 N1 O6 RESIDUE BJI 32 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 H41 H42 H43 CONECT O2 1 C3 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HOB2 1 OB2 END HET BJI 32 HETNAM BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID FORMUL BJI C11 H14 B1 N1 O5 RESIDUE BJM 48 CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 C6 N7 H2 CONECT C3 4 C1 C8 H3 H3A CONECT C8 4 C3 C13 C14 O15 CONECT C9 4 C13 C16 C4 H9 CONECT C10 4 C14 C16 C5 H10 CONECT C13 4 C8 C9 H13 H13A CONECT C14 4 C8 C10 H14 H14A CONECT C16 4 C9 C10 H16 H16A CONECT C19 4 C20 C21 C17 H19 CONECT C20 4 C19 C17 H20 H20A CONECT C21 4 C19 C18 H21 H21A CONECT C22 2 N23 C18 CONECT N23 1 C22 CONECT C4 4 C1 C9 H4 H4A CONECT C5 4 C1 C10 H5 H5A CONECT C6 3 C2 N11 O12 CONECT N7 3 C2 HN7 HN7A CONECT N11 3 C6 C17 C18 CONECT O12 1 C6 CONECT O15 2 C8 HO15 CONECT C17 4 C19 C20 N11 H17 CONECT C18 4 C21 C22 N11 H18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HO15 1 O15 CONECT H17 1 C17 CONECT H18 1 C18 END HET BJM 48 HETNAM BJM (1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytr HETNAM 2 BJM icyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0 HETNAM 3 BJM ]hexane-3-carbonitrile FORMUL BJM C18 H25 N3 O2 RESIDUE BJP 42 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 B N1 H1 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT C25 4 C19 C26 H251 H252 CONECT C26 3 C25 O6 N1 CONECT O6 1 C26 CONECT N1 3 C1 C26 HN1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HOB2 1 OB2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN1 1 N1 END HET BJP 42 HETNAM BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC HETNAM 2 BJP ACID FORMUL BJP C17 H18 B1 N1 O5 RESIDUE BJZ 56 CONECT C1 3 C2 C8 CL56 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C5 N11 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C8 CL10 CONECT C8 3 C1 C7 H8 CONECT CL10 1 C7 CONECT N11 3 C4 C12 C15 CONECT C12 3 N11 N13 O55 CONECT N13 3 C12 C14 C51 CONECT C14 4 N13 C15 C17 C24 CONECT C15 3 N11 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 N20 H17 H17A CONECT N20 3 C17 C21 C38 CONECT C21 4 N20 C24 H21 H21A CONECT C24 4 C14 C21 C26 H24 CONECT C26 3 C24 C27 C34 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C34 H32 CONECT C34 3 C26 C32 H34 CONECT C36 2 C31 N37 CONECT N37 1 C36 CONECT C38 3 N20 N39 C45 CONECT N39 2 C38 C40 CONECT C40 3 N39 C42 H40 CONECT C42 3 C40 C43 C47 CONECT C43 3 C42 C45 H43 CONECT C45 3 C38 C43 H45 CONECT C47 3 C42 O48 O49 CONECT O48 1 C47 CONECT O49 2 C47 HO49 CONECT C51 4 N13 H51 H51A H51B CONECT O55 1 C12 CONECT CL56 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H45 1 C45 CONECT HO49 1 O49 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 END HET BJZ 56 HETNAM BJZ 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-m HETNAM 2 BJZ ethyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine HETNAM 3 BJZ -3-carboxylic acid FORMUL BJZ C26 H19 Cl2 N5 O4 RESIDUE BK1 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAX CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAC CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 CAW HAB HABA HABB CONECT NAC 3 C6 HNAC HNAA CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD CAJ HAE CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAD CAS HAH CONECT CAI 3 CAF CAS HAI CONECT CAJ 3 CAE CAT HAJ CONECT CAL 4 CAQ CAR HAL HALA CONECT NAO 2 CAR NAX CONECT CAQ 3 CAG CAL CAT CONECT CAR 3 C5 CAL NAO CONECT CAS 3 CAH CAI CAT CONECT CAT 3 CAJ CAQ CAS CONECT CAW 4 CAA CAB NAX HAW CONECT NAX 3 C4 NAO CAW CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAW 1 CAW END HET BK1 43 HETSYN BK1 4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d HETSYN 2 BK1 ]pyrimidine HETNAM BK1 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo HETNAM 2 BK1 [3,4-d]pyrimidin-4-amine FORMUL BK1 C19 H19 N5 RESIDUE BK2 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAW CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CAX HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAH 3 CAK CAQ HAH CONECT CAI 3 CAE CAS HAI CONECT CAJ 3 CAF CAT HAJ CONECT CAK 3 CAH CAS HAK CONECT CAL 3 CAQ CAT HAL CONECT NAO 2 CAR NAW CONECT CAQ 3 CAH CAL CAR CONECT CAR 3 C5 NAO CAQ CONECT CAS 3 CAI CAK CAT CONECT CAT 3 CAJ CAL CAS CONECT NAW 3 C4 NAO CAX CONECT CAX 4 CAA CAB CAC NAW CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET BK2 43 HETSYN BK2 4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrim HETSYN 2 BK2 idine HETNAM BK2 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimi HETNAM 2 BK2 din-4-amine FORMUL BK2 C19 H19 N5 RESIDUE BK3 52 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBB CONECT C5 3 C4 C6 CAV CONECT C6 3 N1 C5 NAA CONECT NAA 3 C6 HNAA HNAB CONECT NBB 3 C4 NAR CAO CONECT NAR 2 NBB CAV CONECT NAS 3 CAJ CAK HNAS CONECT CAB 3 CAC CAG HAB CONECT CAC 3 CAB CAI HAC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD CAU HAE CONECT CAG 3 CAB CAW HAG CONECT CAH 3 CAD CAW HAH CONECT CAI 3 CAC CAX HAI CONECT CAJ 4 NAS CAL HAJ HAJA CONECT CAK 4 NAS CAM HAK HAKA CONECT CAL 4 CAJ CBA HAL HALA CONECT CAM 4 CAK CBA HAM HAMA CONECT CAN 4 CAU CAV HAN HANA CONECT CAO 4 NBB CBA HAO HAOA CONECT CAU 3 CAE CAN CAX CONECT CAV 3 C5 NAR CAN CONECT CAW 3 CAG CAH CAX CONECT CAX 3 CAI CAU CAW CONECT CBA 4 CAL CAM CAO HBA CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAS 1 NAS CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HBA 1 CBA END HET BK3 52 HETNAM BK3 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-p HETNAM 2 BK3 yrazolo[3,4-d]pyrimidin-4-amine FORMUL BK3 C22 H24 N6 RESIDUE BK4 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAY CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CAX HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT CAF 3 CAH CAP HAF CONECT CAG 3 CAI CAQ HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAP CAT HAJ CONECT CAK 3 CAQ CAU HAK CONECT NAN 2 CAS NAY CONECT OAO 2 CAA CAP CONECT CAP 3 CAF CAJ OAO CONECT CAQ 3 CAG CAK CAS CONECT CAS 3 C5 NAN CAQ CONECT CAT 3 CAI CAJ CAU CONECT CAU 3 CAH CAK CAT CONECT CAX 4 CAB CAC NAY HAX CONECT NAY 3 C4 NAN CAX CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAX 1 CAX END HET BK4 44 HETSYN BK4 RM-1-87 HETNAM BK4 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazol HETNAM 2 BK4 o[3,4-d]pyrimidin-4-amine FORMUL BK4 C19 H19 N5 O1 RESIDUE BK5 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAZ CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT CAE 3 CAG CAQ HAE CONECT CAF 3 CAH CAR HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAF CAU HAH CONECT CAJ 3 CAQ CAU HAJ CONECT CAK 3 CAR CAV HAK CONECT CAL 4 CAA OAP HAL HALA CONECT NAO 2 CAT NAZ CONECT OAP 2 CAL CAQ CONECT CAQ 3 CAE CAJ OAP CONECT CAR 3 CAF CAK CAT CONECT CAT 3 C5 NAO CAR CONECT CAU 3 CAH CAJ CAV CONECT CAV 3 CAG CAK CAU CONECT CAY 4 CAB CAC NAZ HAY CONECT NAZ 3 C4 NAO CAY CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAY 1 CAY END HET BK5 47 HETSYN BK5 RM-1-89 HETNAM BK5 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo HETNAM 2 BK5 [3,4-d]pyrimidin-4-amine FORMUL BK5 C20 H21 N5 O1 RESIDUE BK6 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBC CONECT C5 3 C4 C6 CAW CONECT C6 3 N1 C5 NAB CONECT CAA 4 OAS HAA HAAA HAAB CONECT NAB 3 C6 HNAB HNAA CONECT CAC 3 CAE CAT HAC CONECT CAD 3 CAF CAU HAD CONECT CAE 3 CAC CAY HAE CONECT CAF 3 CAD CAX HAF CONECT CAH 3 CAT CAX HAH CONECT CAI 3 CAU CAY HAI CONECT CAJ 4 CAL NAR HAJ HAJA CONECT CAK 4 CAM NAR HAK HAKA CONECT CAL 4 CAJ CBB HAL HALA CONECT CAM 4 CAK CBB HAM HAMA CONECT CAN 4 CBB NBC HAN HANA CONECT NAQ 2 CAW NBC CONECT NAR 3 CAJ CAK HNAR CONECT OAS 2 CAA CAT CONECT CAT 3 CAC CAH OAS CONECT CAU 3 CAD CAI CAW CONECT CAW 3 C5 NAQ CAU CONECT CAX 3 CAF CAH CAY CONECT CAY 3 CAE CAI CAX CONECT CBB 4 CAL CAM CAN HBB CONECT NBC 3 C4 CAN NAQ CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAR 1 NAR CONECT HBB 1 CBB END HET BK6 53 HETSYN BK6 RM-1-130 HETNAM BK6 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1 HETNAM 2 BK6 H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL BK6 C22 H24 N6 O1 RESIDUE BK7 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBD CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 NAB CONECT CAA 4 CAJ HAA HAAA HAAB CONECT NAB 3 C6 HNAB HNAA CONECT CAC 3 CAE CAU HAC CONECT CAD 3 CAF CAV HAD CONECT CAE 3 CAC CAZ HAE CONECT CAF 3 CAD CAY HAF CONECT CAH 3 CAU CAY HAH CONECT CAI 3 CAV CAZ HAI CONECT CAJ 4 CAA OAT HAJ HAJA CONECT CAK 4 CAM NAS HAK HAKA CONECT CAL 4 CAN NAS HAL HALA CONECT CAM 4 CAK CBC HAM HAMA CONECT CAN 4 CAL CBC HAN HANA CONECT CAO 4 CBC NBD HAO HAOA CONECT NAR 2 CAX NBD CONECT NAS 3 CAK CAL HNAS CONECT OAT 2 CAJ CAU CONECT CAU 3 CAC CAH OAT CONECT CAV 3 CAD CAI CAX CONECT CAX 3 C5 NAR CAV CONECT CAY 3 CAF CAH CAZ CONECT CAZ 3 CAE CAI CAY CONECT CBC 4 CAM CAN CAO HBC CONECT NBD 3 C4 CAO NAR CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HBC 1 CBC END HET BK7 56 HETSYN BK7 RM-1-132 HETNAM BK7 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H HETNAM 2 BK7 -pyrazolo[3,4-d]pyrimidin-4-amine FORMUL BK7 C23 H26 N6 O1 RESIDUE BKA 22 CONECT O3 1 C3 CONECT C3 3 O3 C2 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET BKA 22 HETNAM BKA 3-oxoheptanoic acid FORMUL BKA C7 H12 O3 RESIDUE BL0 23 CONECT CA1 4 NA1 HA1 HA1A HA1B CONECT NA1 3 CA1 CA2 CA3 CONECT CA2 4 NA1 HA2 HA2A HA2B CONECT CA3 3 NA1 SA1 NA2 CONECT SA1 2 CA3 CA4 CONECT NA2 2 CA3 NA3 CONECT NA3 2 NA2 CA4 CONECT CA4 3 SA1 NA3 CA5 CONECT CA5 4 CA4 SA2 HA5 HA5A CONECT SA2 4 CA5 OA1 NA4 OA2 CONECT OA1 1 SA2 CONECT NA4 3 SA2 HNA4 HNAA CONECT OA2 1 SA2 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA1B 1 CA1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA2B 1 CA2 CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HNA4 1 NA4 CONECT HNAA 1 NA4 END HET BL0 23 HETSYN BL0 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonam HETSYN 2 BL0 ide HETNAM BL0 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfo HETNAM 2 BL0 namide FORMUL BL0 C5 H10 N4 O2 S2 RESIDUE BL1 40 CONECT OAW 1 SAX CONECT SAX 4 OAW NAS OAV CAO CONECT NAS 3 SAX H1AS H2AS CONECT OAV 1 SAX CONECT CAO 3 SAX CAM CAJ CONECT CAM 3 CAO CAL HAM CONECT CAJ 3 CAO CLAQ CAC CONECT CLAQ 1 CAJ CONECT CAC 3 CAJ CAN HAC CONECT CAN 3 CAC CAL HAN CONECT CAL 3 CAM CAN CAK CONECT CAK 3 CAL OAU NAR CONECT OAU 1 CAK CONECT NAR 3 CAK NAT HNAR CONECT NAT 3 NAR CAI CAA CONECT CAI 4 NAT CAP CAF HAI CONECT CAP 4 CAI H1AP H2AP H3AP CONECT CAA 3 NAT CAB CAD CONECT CAB 3 CAA CAF CAE CONECT CAF 4 CAI CAB H1AF H2AF CONECT CAD 3 CAA CAH HAD CONECT CAH 3 CAD CAG HAH CONECT CAG 3 CAH CAE HAG CONECT CAE 3 CAB CAG HAE CONECT H1AS 1 NAS CONECT H2AS 1 NAS CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HAN 1 CAN CONECT HNAR 1 NAR CONECT HAI 1 CAI CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT H3AP 1 CAP CONECT H1AF 1 CAF CONECT H2AF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE END HET BL1 40 HETSYN BL1 Indapamide HETNAM BL1 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3- HETNAM 2 BL1 sulfamoylbenzamide FORMUL BL1 C16 H16 Cl1 N3 O3 S1 RESIDUE BL2 37 CONECT O1 1 CX CONECT CX 3 O1 O2 N CONECT O2 2 CX CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H1 H2 H3 CONECT C2 4 CT H4 H5 H6 CONECT C3 4 CT H7 H8 H9 CONECT N 3 CX CA H10 CONECT CA 4 N C CB H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H12 H13 CONECT CG 4 CB CD1 CD2 H14 CONECT CD1 4 CG H15 H16 H17 CONECT CD2 4 CG H18 H19 H20 CONECT OXT 2 C H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 N CONECT H11 1 CA CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CG CONECT H15 1 CD1 CONECT H16 1 CD1 CONECT H17 1 CD1 CONECT H18 1 CD2 CONECT H19 1 CD2 CONECT H20 1 CD2 CONECT H21 1 OXT END HET BL2 37 HETNAM BL2 N-(tert-butoxycarbonyl)-L-leucine FORMUL BL2 C11 H21 N1 O4 RESIDUE BL3 77 CONECT NA 3 C1A C4A HNA CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 C1C CONECT ND 2 C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC OC C2C CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CAB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD HO2D CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CMB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C2B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C3B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNA 1 NA CONECT HNB 1 NB CONECT HNC 1 NC CONECT HO1A 1 O1A CONECT HO2D 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET BL3 77 HETSYN BL3 BILIVERDIN XIII ALPHA HETNAM BL3 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy HETNAM 2 BL3 l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid HETNAM 3 BL3 ene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-y HETNAM 4 BL3 lidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL BL3 C33 H34 N4 O6 RESIDUE BL4 38 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 O1 C2 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 C12 C11 CONECT C12 3 N1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C11 3 C3 N1 N2 CONECT N2 2 C11 C10 CONECT C10 3 N2 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 C18 CONECT C18 4 C6 H18 H18A H18B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET BL4 38 HETSYN BL4 S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-p HETSYN 2 BL4 yrrolo[2,3-b]quinolin-4-one HETNAM BL4 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro- HETNAM 2 BL4 4H-pyrrolo[2,3-b]quinolin-4-one FORMUL BL4 C18 H16 N2 O2 RESIDUE BL5 112 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N16 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 H151 H152 CONECT N16 3 C10 C17 H16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C19 N25 H241 H242 CONECT N25 3 C24 N26 H25 CONECT N26 3 N25 C27 H26 CONECT C27 4 N26 C32 H271 H272 CONECT C32 4 C27 C31 C34 H32 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 H281 H282 H283 CONECT C34 3 C32 O33 N35 CONECT O33 1 C34 CONECT N35 3 C34 C41 H35 CONECT C41 4 N35 C40 C43 H41 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 H361 H362 CONECT C43 3 C41 O42 N44 CONECT O42 1 C43 CONECT N44 3 C43 C45 H44 CONECT C45 3 N44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 N35 CONECT H41 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H44 1 N44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET BL5 112 HETNAM BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HE HETNAM 2 BL5 XYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCAR HETNAM 3 BL5 BAMOYL-PENTYL)-AMIDE FORMUL BL5 C38 H62 N8 O4 RESIDUE BL6 38 CONECT C5 3 C4 C6 C10 CONECT C4 3 C5 C3 O2 CONECT C3 4 C4 C2 C11 O1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 H1 H1A CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C18 C7 CONECT C10 3 C5 N2 C9 CONECT C11 3 C3 N1 N2 CONECT C12 3 C13 C17 N1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C17 3 C12 C16 H17 CONECT O2 1 C4 CONECT O1 2 C3 HO1 CONECT N1 3 C1 C11 C12 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N2 2 C10 C11 CONECT C9 3 C8 C10 H9 CONECT C18 4 C8 H18 H18A H18B CONECT C7 3 C6 C8 H7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H7 1 C7 END HET BL6 38 HETSYN BL6 S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-p HETSYN 2 BL6 yrrolo[2,3-b]quinolin-4-one HETNAM BL6 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro- HETNAM 2 BL6 4H-pyrrolo[2,3-b]quinolin-4-one FORMUL BL6 C18 H16 N2 O2 RESIDUE BL7 35 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 O1 C2 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 C12 C11 CONECT C12 3 N1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C11 3 C3 N1 N2 CONECT N2 2 C11 C10 CONECT C10 3 N2 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET BL7 35 HETSYN BL7 (S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrro HETSYN 2 BL7 l[2,3-B]quinolin-4-one HETNAM BL7 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrol HETNAM 2 BL7 o[2,3-b]quinolin-4-one FORMUL BL7 C17 H14 N2 O2 RESIDUE BLA 77 CONECT CHA 3 C1A C4D HHA CONECT NA 3 C1A C4A HA CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT OB 1 C4B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT OC 1 C1C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT CHD 3 C4C C1D HHD CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET BLA 77 HETNAM BLA BILIVERDINE IX ALPHA FORMUL BLA C33 H34 N4 O6 RESIDUE BLB 183 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3E H3X CONECT NB 3 C2 HB1 HB2 CONECT ND 3 C4 HD2 HD1 CONECT C5 4 C4 C6 H5E H5X CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HF2 HF1 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HO2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HCB HCC HCA CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDB HDC HDA CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H2E H2X CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H1E H1X CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 NR H531 H532 CONECT C54 3 NR NS NT CONECT NR 3 C53 C54 HNR CONECT NS 3 C54 HNS1 HNS2 CONECT NT 3 C54 HNT1 HNT2 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H611 H612 CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ1 HNQ2 CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H661 H662 CONECT HA2 1 NA CONECT HA1 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HB1 1 NB CONECT HB2 1 NB CONECT HD2 1 ND CONECT HD1 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF2 1 NF CONECT HF1 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HO2 1 OH2 CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HCB 1 CC CONECT HCC 1 CC CONECT HCA 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDB 1 CD CONECT HDC 1 CD CONECT HDA 1 CD CONECT HNM 1 NM CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HNR 1 NR CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT HNT1 1 NT CONECT HNT2 1 NT CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HO66 1 O66 CONECT H661 1 C66 CONECT H662 1 C66 END HET BLB 183 HETNAM BLB BLEOMYCIN B2 FORMUL BLB C55 H85 N20 O21 S2 1+ RESIDUE BLD 82 CONECT C01 4 C02 C10 H101 H201 CONECT C02 4 C01 O02 C03 H02 CONECT O02 2 C02 HO02 CONECT C03 4 C02 O03 C04 H03 CONECT O03 2 C03 HO03 CONECT C04 4 C03 C05 H104 H204 CONECT C05 4 C04 C06 C10 H05 CONECT C06 3 C05 O06 O07 CONECT O06 1 C06 CONECT C07 4 O07 C08 H107 H207 CONECT O07 2 C06 C07 CONECT C08 4 C07 C09 C14 H08 CONECT C09 4 C08 C10 C11 H09 CONECT C10 4 C01 C05 C09 C19 CONECT C11 4 C09 C12 H111 H211 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C08 C13 C15 H14 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H118 H218 H318 CONECT C19 4 C10 H119 H219 H319 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H121 H221 H321 CONECT C22 4 C20 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 HO23 CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H126 H226 H326 CONECT C27 4 C25 H127 H227 H327 CONECT C28 4 C24 H128 H228 H328 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H02 1 C02 CONECT HO02 1 O02 CONECT H03 1 C03 CONECT HO03 1 O03 CONECT H104 1 C04 CONECT H204 1 C04 CONECT H05 1 C05 CONECT H107 1 C07 CONECT H207 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 CONECT H20 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H326 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H328 1 C28 END HET BLD 82 HETSYN BLD (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S) HETSYN 2 BLD -3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7 HETSYN 3 BLD a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxep HETSYN 4 BLD in-3-one HETNAM BLD Brassinolide FORMUL BLD C28 H48 O6 RESIDUE BLE 23 CONECT CA 4 CB N B HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA H HN2 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N CONECT HN2 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BLE 23 HETNAM BLE LEUCINE BORONIC ACID FORMUL BLE C5 H14 B1 N1 O2 RESIDUE BLF 69 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C13 CONECT CL2 1 C40 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 N6 C10 CONECT N6 3 C5 C8 HN6 CONECT C8 3 N6 C9 C46 CONECT C9 3 C8 C10 C15 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C13 H11 CONECT C13 3 C2 C11 H13 CONECT C15 3 C9 N16 C20 CONECT N16 3 C15 C17 C32 CONECT C17 3 N16 N19 H17 CONECT N19 2 C17 C20 CONECT C20 3 C15 N19 C21 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C21 C28 H30 CONECT C32 4 N16 C35 H32 H32A CONECT C35 3 C32 C36 C43 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 3 CL2 C38 C41 CONECT C41 3 C40 C43 H41 CONECT C43 3 C35 C41 H43 CONECT C46 3 C8 O47 N48 CONECT O47 1 C46 CONECT N48 3 C46 C50 HN48 CONECT C50 4 N48 C53 H50 H50A CONECT C53 4 C50 N56 H53 H53A CONECT N56 3 C53 C57 C67 CONECT C57 4 N56 C60 H57 H57A CONECT C60 4 C57 O63 H60 H60A CONECT O63 2 C60 C64 CONECT C64 4 O63 C67 H64 H64A CONECT C67 4 N56 C64 H67 H67A CONECT H3 1 C3 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT HN48 1 N48 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT HN6 1 N6 END HET BLF 69 HETNAM BLF 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y HETNAM 2 BLF l]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide FORMUL BLF C31 H29 Cl2 N5 O2 RESIDUE BLG 65 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT O1 2 C1 CB CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S4 CONECT S4 4 O4 O41 O42 O43 CONECT O41 1 S4 CONECT O42 1 S4 CONECT O43 2 S4 HO43 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT CA 4 CB N C9 HA CONECT CB 4 O1 CA CG HB CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG N C10 HD CONECT N 4 CA CD HN1 HN2A CONECT C9 4 CA O9 H91 H92 CONECT O9 2 C9 HO9 CONECT C10 3 CD O10 N3 CONECT O10 1 C10 CONECT N3 3 C10 C11 HN3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 S H121 H122 CONECT S 4 C12 OS1 OS2 OS3 CONECT OS1 1 S CONECT OS2 1 S CONECT OS3 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO3 1 O3 CONECT HO43 1 O43 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD CONECT HN1 1 N CONECT HN2A 1 N CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOS3 1 OS3 END HET BLG 65 HETSYN BLG BULGECIN A HETNAM BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDRO HETNAM 2 BLG XY-L-PROLINE-TAURINE FORMUL BLG C16 H30 N3 O14 S2 1+ RESIDUE BLI 66 CONECT N1 3 C1 C5 C01 CONECT C1 4 N1 C2 C06 H11 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 S1 CONECT C4 4 N3 C5 H41 H42 CONECT C5 3 N1 C4 O11 CONECT O11 1 C5 CONECT C01 4 N1 C09 C03 H011 CONECT C09 3 C01 O09 N10 CONECT O09 1 C09 CONECT N10 3 C09 C1' H101 CONECT C03 4 C01 C06 H031 H032 CONECT C06 4 C1 C03 H061 H062 CONECT S1 4 N3 O2 C02 O1 CONECT O2 1 S1 CONECT C02 4 S1 C6B H021 H022 CONECT O1 1 S1 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2'1 CONECT C3' 4 C2' C7' H3'1 H3'2 CONECT C7' 4 C3' N1' H7'1 H7'2 CONECT C4' 4 C2' C5' H4'1 H4'2 CONECT C5' 4 C4' N1' H5'1 H5'2 CONECT N1' 3 C7' C5' C6' CONECT C6' 3 N1' N2' N3' CONECT N2' 3 C6' HN21 HN22 CONECT N3' 2 C6' O3' CONECT O3' 2 N3' HO31 CONECT C6B 3 C02 C1B C5B CONECT C1B 3 C6B C2B H1A1 CONECT C2B 3 C1B C3B H2A1 CONECT C3B 3 C2B C4B H3A1 CONECT C4B 3 C3B C5B H4A1 CONECT C5B 3 C6B C4B H5A1 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H011 1 C01 CONECT H101 1 N10 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO31 1 O3' CONECT H1A1 1 C1B CONECT H2A1 1 C2B CONECT H3A1 1 C3B CONECT H4A1 1 C4B CONECT H5A1 1 C5B END HET BLI 66 HETNAM BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]P HETNAM 2 BLI YRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-P HETNAM 3 BLI IPERIDIN-4-YLMETHYL]-AMIDE FORMUL BLI C22 H32 N6 O5 S1 RESIDUE BLK 73 CONECT CT1 4 CT H1 H2 H3 CONECT CT 4 CT1 CT2 CT3 O2 CONECT CT2 4 CT H4 H5 H6 CONECT CT3 4 CT H7 H8 H9 CONECT O2 2 CT CZ CONECT CZ 3 O2 O1 NZ CONECT O1 1 CZ CONECT NZ 3 CZ CE H10 CONECT CE 4 NZ CD H11 H12 CONECT CD 4 CE CG H13 H14 CONECT CG 4 CD CB H15 H16 CONECT CB 4 CG CA H17 H18 CONECT CA 4 CB N C H19 CONECT N 3 CA H20 H21 CONECT C 3 CA O O3P CONECT O 1 C CONECT O3P 2 C P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H23 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H24 H25 CONECT C4' 4 C5' O4' C3' H26 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H27 CONECT O3' 2 C3' H28 CONECT C2' 4 C3' O2' C1' H29 CONECT O2' 2 C2' H30 CONECT C1' 4 O4' C2' N9 H31 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H32 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H33 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H34 H35 CONECT H1 1 CT1 CONECT H2 1 CT1 CONECT H3 1 CT1 CONECT H4 1 CT2 CONECT H5 1 CT2 CONECT H6 1 CT2 CONECT H7 1 CT3 CONECT H8 1 CT3 CONECT H9 1 CT3 CONECT H10 1 NZ CONECT H11 1 CE CONECT H12 1 CE CONECT H13 1 CD CONECT H14 1 CD CONECT H15 1 CG CONECT H16 1 CG CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CA CONECT H20 1 N CONECT H21 1 N xxCONECT H23 1 O2P CONECT H24 1 C5' CONECT H25 1 C5' CONECT H26 1 C4' CONECT H27 1 C3' CONECT H28 1 O3' CONECT H29 1 C2' CONECT H30 1 O2' CONECT H31 1 C1' CONECT H32 1 C8 CONECT H33 1 C2 CONECT H34 1 N6 CONECT H35 1 N6 END HET BLK 73 HETNAM BLK [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl) HETNAM 2 BLK oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl- HETNAM 3 BLK 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate FORMUL BLK C21 H34 N7 O10 P1 RESIDUE BLL 92 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 C22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT C22 4 C18 C23 H221 H222 CONECT C23 4 C01 C22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C46 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C45 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 H45 CONECT C46 4 C39 O47 C48 H46 CONECT O47 2 C46 H47 CONECT C48 4 C41 C46 H481 H482 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 O47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BLL 92 HETNAM BLL (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY- HETNAM 2 BLL 2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANE HETNAM 3 BLL DIAMIDE FORMUL BLL C40 H44 N2 O6 RESIDUE BLM 181 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3E H3X CONECT NB 3 C2 HB1 HB2 CONECT ND 3 C4 HD2 HD1 CONECT C5 4 C4 C6 H5E H5X CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HF2 HF1 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HO2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HCB HCC HCA CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDB HDC HDA CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H2E H2X CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H1E H1X CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 S53 H521 H522 CONECT S53 4 C52 C55 C54 H53 CONECT C55 4 S53 H551 H552 H553 CONECT C54 4 S53 H541 H542 H543 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H611 H612 CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ1 HNQ2 CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H661 H662 CONECT HA2 1 NA CONECT HA1 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HB1 1 NB CONECT HB2 1 NB CONECT HD2 1 ND CONECT HD1 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF2 1 NF CONECT HF1 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HO2 1 OH2 CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HCB 1 CC CONECT HCC 1 CC CONECT HCA 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDB 1 CD CONECT HDC 1 CD CONECT HDA 1 CD CONECT HNM 1 NM CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 S53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HO66 1 O66 CONECT H661 1 C66 CONECT H662 1 C66 END HET BLM 181 HETSYN BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE HETNAM BLM BLEOMYCIN A2 FORMUL BLM C55 H85 N17 O21 S3 RESIDUE BLN 59 CONECT C1 3 O1 N1 N CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C2 O2 HC31 HC32 CONECT C5 4 C6 O2 HC51 HC52 CONECT C6 4 C5 N1 HC61 HC62 CONECT O1 1 C1 CONECT O2 2 C3 C5 CONECT N1 3 C1 C2 C6 CONECT N 3 C1 CA HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD1 CD2 HCG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N' CONECT O 1 C CONECT CB' 4 OG CA' HB'1 HB'2 CONECT N' 3 C CA' HN' CONECT OG 2 CB' CD CONECT CD 4 OG C1' HCD1 HCD2 CONECT C1' 3 CD C2' C6' CONECT C2' 3 C1' C3' H2'C CONECT C3' 3 C2' C4' H3'C CONECT C4' 3 C3' C5' H4'C CONECT C5' 3 C4' C6' H5'C CONECT C6' 3 C1' C5' H6'C CONECT C' 2 N40 CA' CONECT N40 1 C' CONECT CA' 4 CB' N' C' HA'C CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HN' 1 N' CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT H2'C 1 C2' CONECT H3'C 1 C3' CONECT H4'C 1 C4' CONECT H5'C 1 C5' CONECT H6'C 1 C6' CONECT HA'C 1 CA' END HET BLN 59 HETNAM BLN MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO- HETNAM 2 BLN ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE FORMUL BLN C21 H30 N4 O4 RESIDUE BLO 55 CONECT O7 1 C7 CONECT C7 3 O7 C8 N6 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C14 C13 CONECT C14 3 N12 N15 N14 CONECT N15 2 C14 H15 CONECT N14 3 C14 H141 H142 CONECT C13 4 N12 H131 H132 H133 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C7 C4' HN6 CONECT C4' 4 N6 C3' C5' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O3 O4 CONECT O3 2 C6' HO3 CONECT O4 1 C6' CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O1 N3 CONECT O1 2 C4 HO1 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 N15 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT HO3 1 O3 CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET BLO 55 HETSYN BLO DEAMINOHYDROXY BLASTICIDIN-S HETNAM BLO 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL) HETNAM 2 BLO AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-E HETNAM 3 BLO NOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE FORMUL BLO C17 H25 N7 O6 RESIDUE BLP 52 CONECT O8 1 N5 CONECT N5 3 O8 O7 C16 CONECT O7 1 N5 CONECT C16 3 N5 C15 C11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 O6 N4 CONECT O6 1 C10 CONECT N4 3 C10 C9 HN4 CONECT C9 4 N4 C8 H91 H92 CONECT C8 3 C9 O5 N3 CONECT O5 1 C8 CONECT N3 3 C8 N2 HN3 CONECT N2 3 N3 C7 HN2 CONECT C7 4 N2 C6 H71 H72 CONECT C6 3 C7 C17 C4 CONECT C17 3 C6 O9 C2 CONECT O9 2 C17 HO9 CONECT C2 3 C17 C1 N1 CONECT C1 4 C2 H11 H12A H13A CONECT C4 3 C6 C3 C5 CONECT C3 3 C4 N1 H3 CONECT N1 2 C2 C3 CONECT C5 4 C4 O1 H51 H52 CONECT O1 2 C5 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 END HET BLP 52 HETNAM BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)H HETNAM 2 BLP YDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHA HETNAM 3 BLP TE FORMUL BLP C17 H20 N5 O9 P1 RESIDUE BLQ 41 CONECT CAA 3 CAB CAF NAS CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE OAU CONECT CAE 3 CAD CAF CAH CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAM CAQ HAG CONECT CAH 3 CAE OAV OAW CONECT CAI 3 CAP NAT OAY CONECT CAJ 4 CAL NAT HAJ HAJA CONECT CAK 3 CAL OAX OAZ CONECT CAL 4 CAJ CAK HAL HALA CONECT CAM 3 CAG CAN NAR CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAI CAO CAQ CONECT CAQ 3 CAG CAP HAQ CONECT NAR 3 CAM NAS HNAR CONECT NAS 2 CAA NAR CONECT NAT 3 CAI CAJ HNAT CONECT OAU 1 CAD CONECT OAV 2 CAH HOAV CONECT OAW 1 CAH CONECT OAX 1 CAK CONECT OAY 1 CAI CONECT OAZ 2 CAK HOAZ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HNAR 1 NAR CONECT HNAT 1 NAT CONECT HOAV 1 OAV CONECT HOAZ 1 OAZ END HET BLQ 41 HETSYN BLQ balsalazide HETNAM BLQ (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono) HETNAM 2 BLQ -6-oxocyclohexa-1,4-diene-1-carboxylic acid FORMUL BLQ C17 H15 N3 O6 RESIDUE BLS 56 CONECT O4 2 C6' HO4 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N6 H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 HN91 HN92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 HN14 CONECT N15 3 C14 H151 H152 CONECT HO4 1 O4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 END HET BLS 56 HETNAM BLS BLASTICIDIN S FORMUL BLS C17 H26 N8 O5 RESIDUE BLT 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 H31 H32 CONECT SE4 3 C3 C5 C7 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 SE4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET BLT 38 HETSYN BLT DIASTEREOMER OF SELENO-SALACINOL HETNAM BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 BLT ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL BLT C9 H18 O9 S1 Se1 2- RESIDUE BLV 77 CONECT NA 3 C1A C4A HA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT OA 1 C1A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHC CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT CHC 3 C4B C1C HHC CONECT NC 3 C1C C4C HC CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT CHD 3 C4C C1D HHD CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT OD 1 C4D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HHC 1 CHC CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET BLV 77 HETNAM BLV BILIVERDIN IX GAMMA CHROMOPHORE FORMUL BLV C33 H34 N4 O6 RESIDUE BLY 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT B 3 CA O OXT CONECT O 2 B HO CONECT OXT 2 B HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO 1 O CONECT HXT 1 OXT END HET BLY 26 HETNAM BLY LYSINE BORONIC ACID FORMUL BLY C5 H16 B1 N2 O2 1+ RESIDUE BLZ 51 CONECT C1 4 O2 H11 H12 H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C27 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 3 C7 C9 C27 CONECT C9 3 N8 C10 S23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C22 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 CL2 CONECT CL2 1 C20 CONECT C22 3 C11 S23 C24 CONECT S23 2 C9 C22 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT C27 3 C5 N8 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C3 C28 O30 CONECT O30 2 C29 C31 CONECT C31 4 O30 H311 H312 H313 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET BLZ 51 HETNAM BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CH HETNAM 2 BLZ LOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE FORMUL BLZ C22 H20 Cl1 N3 O4 S1 RESIDUE BM1 35 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C5 4 S1 N4 C12 C13 CONECT N4 3 C3 C5 C6 CONECT C6 3 N4 OE C7 CONECT OE 1 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C5 C7 C11 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C12 C10 H111 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 CA C16 CONECT CA 4 C15 HA1 HA2 HA3 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 END HET BM1 35 HETSYN BM1 BM+21.1326 HETNAM BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]IS HETNAM 2 BM1 OINDOL-5(9BH)-ONE FORMUL BM1 C17 H15 N1 O1 S1 RESIDUE BM2 67 CONECT C27 3 O28 C29 N26 CONECT O28 1 C27 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 HN2 CONECT C33 3 N32 N35 N34 CONECT N35 2 C33 HN5 CONECT N34 3 C33 HN41 HN42 CONECT N26 3 C27 C25 HN6 CONECT C25 4 N26 C24 H251 H252 CONECT C24 4 C25 N20 C23 H24 CONECT N20 3 C24 C21 C18 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C24 C22 H231 H232 CONECT N14 3 C15 S11 HN4 CONECT C15 4 N14 C18 C16 H15 CONECT C18 3 N20 C15 O19 CONECT O19 1 C18 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT S11 4 N14 O13 O12 C1 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C2 3 C1 C9 H2 CONECT C1 3 S11 C2 C8 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C10 H7 CONECT C6 3 C5 C10 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C9 3 C2 C3 C10 CONECT C10 3 C7 C6 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN2 1 N32 CONECT HN5 1 N35 CONECT HN41 1 N34 CONECT HN42 1 N34 CONECT HN6 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET BM2 67 HETSYN BM2 BMS-186282 HETNAM BM2 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY HETNAM 2 BM2 -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRRO HETNAM 3 BM2 LIDINYL] METHYL]BUTANAMIDE FORMUL BM2 C23 H32 N6 O5 S1 RESIDUE BM3 30 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HB CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HD CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET BM3 30 HETNAM BM3 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE FORMUL BM3 C8 H15 N1 O6 RESIDUE BM4 99 CONECT OAU 2 CAS HOAU CONECT CAS 3 OAU CAQ CAT CONECT CAQ 3 CAS CAO HAQ CONECT CAT 3 CAS CAR HAT CONECT CAR 3 CAT CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAC CONECT CAC 4 CAO CAM CAB CAD CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM HAN HANA HANB CONECT CAB 4 CAC NAA HAB HABA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF NAA HAG HAGA CONECT NAA 3 CAB CAG CAH CONECT CAH 4 NAA CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAV HAL HALA CONECT CAV 4 CAL CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX NAZ HAY HAYA CONECT NAZ 3 CAY C24 C26 CONECT HOAU 1 OAU CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT C24 4 NAZ C37 H39 H40 CONECT C25 4 C28 C37 H41 H42 CONECT C26 4 NAZ C27 H43 H44 CONECT C27 4 C26 C28 C30 C35 CONECT C28 4 C25 C27 H45 H46 CONECT C29 3 C30 C34 H47 CONECT C30 3 C27 C29 C31 CONECT C31 3 C30 C32 H48 CONECT C32 3 C31 C33 O2 CONECT C33 3 C32 C34 H49 CONECT C34 3 C29 C33 H50 CONECT C35 4 C27 C36 H51 H52 CONECT O2 2 C32 H53 CONECT C36 4 C35 H54 H55 H56 CONECT C37 4 C24 C25 H57 H58 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C25 CONECT H42 1 C25 CONECT H43 1 C26 CONECT H44 1 C26 CONECT H45 1 C28 CONECT H46 1 C28 CONECT H47 1 C29 CONECT H48 1 C31 CONECT H49 1 C33 CONECT H50 1 C34 CONECT H51 1 C35 CONECT H52 1 C35 CONECT H53 1 O2 CONECT H54 1 C36 CONECT H55 1 C36 CONECT H56 1 C36 CONECT H57 1 C37 CONECT H58 1 C37 END HET BM4 99 HETNAM BM4 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)a HETNAM 2 BM4 zepan-1-yl]nonyl}azepan-3-yl]phenol FORMUL BM4 C37 H58 N2 O2 RESIDUE BM5 38 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 CA H3 CONECT C5 4 S1 N4 C12 C13 CONECT N4 3 C3 C5 C6 CONECT C6 3 N4 OE C7 CONECT OE 1 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C5 C7 C11 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C12 C10 H111 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT CA 3 C3 OB OC CONECT OB 1 CA CONECT OC 2 CA CD CONECT CD 4 OC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET BM5 38 HETSYN BM5 BM +50.0934 HETNAM BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A] HETNAM 2 BM5 ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER FORMUL BM5 C18 H15 N1 O3 S1 RESIDUE BM6 55 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 2 C8 C19 CONECT O4 2 C8 C20 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 O3 O4 C5 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 4 C13 C16 C21 C22 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C23 C24 CONECT C19 4 O3 C20 H191 H192 CONECT C20 4 O4 C19 H201 H202 CONECT C21 4 C15 H211 H212 H213 CONECT C22 4 C15 H221 H222 H223 CONECT C23 4 C18 H231 H232 H233 CONECT C24 4 C18 H241 H242 H243 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET BM6 55 HETSYN BM6 BMS649 HETNAM BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN HETNAM 2 BM6 -2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID FORMUL BM6 C24 H27 O4 1- RESIDUE BM9 71 CONECT C27 3 O28 C29 N26 CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT N26 3 C27 C25 HN6 CONECT C25 4 N26 C24 H251 H252 CONECT C24 4 C25 N20 C23 H24 CONECT N20 3 C24 C21 C18 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C24 C22 H231 H232 CONECT N14 3 C15 S11 HN4 CONECT C15 4 N14 C18 C16 H15 CONECT C18 3 N20 C15 O19 CONECT O19 1 C18 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT S11 4 N14 O13 O12 C1 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C2 3 C1 C9 H2 CONECT C1 3 S11 C2 C8 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C10 H7 CONECT C6 3 C5 C10 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C9 3 C2 C3 C10 CONECT C10 3 C7 C6 C9 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT HN6 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET BM9 71 HETSYN BM9 BMS-189090 HETNAM BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALE HETNAM 2 BM9 NYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDE HETNAM 3 BM9 NECARBOXAMIDE FORMUL BM9 C25 H34 N6 O5 S1 RESIDUE BMA 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BMA 24 HETNAM BMA BETA-D-MANNOSE FORMUL BMA C6 H12 O6 RESIDUE BMB 92 CONECT C 3 O CA NBE CONECT N 3 CA CAB HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA HB HBA CONECT CAA 4 CB HAA HAAA HAAB CONECT CAB 4 N HAB HABA HABB CONECT OAD 1 CBH CONECT OAE 1 CBI CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAK CAL HAG CONECT CAH 3 CAM CAN HAH CONECT CAI 3 CAF CAO HAI CONECT CAJ 3 CAF CAP HAJ CONECT CAK 3 CAG CAQ HAK CONECT CAL 3 CAG CAR HAL CONECT CAM 3 CAH CAS HAM CONECT CAN 3 CAH CAT HAN CONECT CAO 3 CAI CBJ HAO CONECT CAP 3 CAJ CBJ HAP CONECT CAQ 3 CAK CBK HAQ CONECT CAR 3 CAL CBK HAR CONECT CAS 3 CAM CBL HAS CONECT CAT 3 CAN CBL HAT CONECT CAV 4 CAW NBD HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CAX 4 CAY CBM HAX HAXA CONECT CAY 4 CAX CBO HAY HAYA CONECT CAZ 4 CBA CBO HAZ HAZA CONECT CBA 4 CAZ CBP HBAA HBAB CONECT CBB 4 NBD CBJ HBB HBBA CONECT NBD 3 CAV CBB HNBD CONECT NBE 3 C CBQ HNBE CONECT NBF 3 CBH CBR HNBF CONECT CBH 3 OAD NBF CBP CONECT CBI 3 OAE CBQ NBS CONECT CBJ 3 CAO CAP CBB CONECT CBK 3 CAQ CAR CBR CONECT CBL 3 CAS CAT CBR CONECT CBM 4 CAW CAX CBQ HBM CONECT CBO 4 CAY CAZ NBS HBO CONECT CBP 4 CBA CBH NBS HBP CONECT CBQ 4 NBE CBI CBM HBQ CONECT CBR 4 NBF CBK CBL HBR CONECT NBS 3 CBI CBO CBP CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HNBF 1 NBF CONECT HBM 1 CBM CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR END HET BMB 92 HETNAM BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmeth HETNAM 2 BMB yl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahy HETNAM 3 BMB dro-1H-pyrrolo[1,2-a]azepine-3-carboxamide FORMUL BMB C37 H47 N5 O3 RESIDUE BMC 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 C11 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C15 CONECT N13 3 C12 N14 C18 CONECT N14 2 C10 N13 CONECT C15 3 C12 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C18 4 N13 H18 H18A H18B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 O16 END HET BMC 28 HETNAM BMC 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxy HETNAM 2 BMC lic acid FORMUL BMC C12 H10 N2 O4 RESIDUE BMD 15 CONECT C3 4 C2 H33 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 4 C2 CA H12 H11 CONECT CA 3 C1 OA NA CONECT OA 1 CA CONECT NA 3 CA HN1 HN2 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H12 1 C1 CONECT H11 1 C1 CONECT HN1 1 NA CONECT HN2 1 NA END HET BMD 15 HETNAM BMD BUTYRAMIDE FORMUL BMD C4 H9 N1 O1 RESIDUE BME 10 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 S2 H21 H22 CONECT O1 2 C1 HO1 CONECT S2 2 C2 HS2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT HS2 1 S2 END HET BME 10 HETNAM BME BETA-MERCAPTOETHANOL FORMUL BME C2 H6 O1 S1 RESIDUE BMG 44 CONECT C1 4 C5 C10 C2 H1 CONECT C3 3 C11 N4 C2 CONECT C5 4 C1 C6 N4 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 3 C6 O14 H7 CONECT C8 4 C6 C9 O15 H8 CONECT C11 3 C3 O13 O12 CONECT C17 4 C18 S16 C24 H17 CONECT C18 4 C17 N19 H18 H18A CONECT C20 3 N19 N21 H20 CONECT C22 3 N23 N21 H22 CONECT C9 4 C8 H9 H9A H9B CONECT O14 1 C7 CONECT O15 2 C8 HO15 CONECT C10 4 C1 H10 H10A H10B CONECT N4 3 C3 C5 HN4 CONECT O13 1 C11 CONECT O12 1 C11 CONECT C2 3 C1 C3 S16 CONECT S16 2 C17 C2 CONECT C24 4 C17 N23 H24 H24A CONECT N23 3 C22 C24 N19 CONECT N19 3 C18 C20 N23 CONECT N21 2 C20 C22 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HO15 1 O15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN4 1 N4 CONECT H24 1 C24 CONECT H24A 1 C24 END HET BMG 44 HETSYN BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol HETSYN 2 BMG -4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)- HETSYN 3 BMG 4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate HETNAM BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol HETNAM 2 BMG -4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy HETNAM 3 BMG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate FORMUL BMG C15 H20 N4 O4 S1 RESIDUE BMH 47 CONECT O71 2 C7 H71 CONECT C7 3 O71 O72 C6 CONECT O72 1 C7 CONECT C6 4 C7 C61 C5 H6 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 H62 CONECT C62 4 C61 H621 H622 H623 CONECT C5 4 C6 N4 C1 H5 CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C31 C2 CONECT C31 4 C3 O31 O32 H31 CONECT O31 1 C31 CONECT O32 2 C31 H32 CONECT C1 4 C5 C11 C2 H1 CONECT C11 4 C1 H111 H112 H113 CONECT C2 3 C3 C1 S21 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 C27 H22 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 N28 CONECT C25 3 N24 N26 H25 CONECT N28 3 N24 C27 C29 CONECT C27 4 C22 N28 H271 H272 CONECT C29 3 N28 N26 H29 CONECT N26 2 C25 C29 CONECT H71 1 O71 CONECT H6 1 C6 CONECT H61 1 C61 CONECT H62 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 END HET BMH 47 HETSYN BMH BIAPENEM (HYDLYZED) HETNAM BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6 HETNAM 2 BMH -(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEP HETNAM 3 BMH T-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, HETNAM 4 BMH (4R-(4ALPHA,5BETA,6BETA(R*)))- FORMUL BMH C15 H22 N4 O5 S1 RESIDUE BMI 49 CONECT C 3 O N1 C10 CONECT O 1 C CONECT N 3 C1 C4 HN CONECT N1 3 C C3 HN1 CONECT C1 3 N C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 H3 CONECT C4 4 N C8 H41 H42 CONECT C5 3 C6 C7 H5 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C4 C6 N2 CONECT N2 2 C8 C9 CONECT C9 3 C7 N2 H9 CONECT C10 3 C C1 C17 CONECT C11 3 N3 C15 H11 CONECT C12 3 C13 N3 C20 CONECT C13 3 C12 C16 H13 CONECT N3 3 C11 C12 C14 CONECT C14 3 N3 N4 H14 CONECT N4 2 C14 C15 CONECT C15 3 C11 N4 H15 CONECT C16 3 C13 N6 C18 CONECT N5 3 C17 C18 HN5 CONECT C17 3 C10 N5 N6 CONECT N6 2 C16 C17 CONECT C18 3 C16 N5 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C12 C19 H20 CONECT C21 4 C19 H211 H212 H213 CONECT HN 1 N CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET BMI 49 HETNAM BMI 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]- HETNAM 2 BMI 4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE FORMUL BMI C22 H19 N7 O1 RESIDUE BML 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT BR4 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET BML 13 HETNAM BML 4-BROMOPHENOL FORMUL BML C6 H5 Br1 O1 RESIDUE BMM 5 CONECT C1 4 BR H11 H12 H13 CONECT BR 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BMM 5 HETNAM BMM BROMOMETHANE FORMUL BMM C1 H3 Br1 RESIDUE BMN 43 CONECT C1 3 C2 C6 C1' CONECT P 4 O5' OP1 OP3 OP2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O37 CONECT C1' 4 C1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C4 C21 H20 CONECT O3' 2 C3' HO3' CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C3 C22 H23 CONECT C3' 4 C2' O3' C4' H3' CONECT O37 2 C6 C38 CONECT C38 4 O37 H38 H38A H38B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT HO3' 1 O3' CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H3' 1 C3' CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET BMN 43 HETNAM BMN (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5 HETNAM 2 BMN -O-phosphono-D-erythro-pentitol FORMUL BMN C16 H19 O7 P1 RESIDUE BMO 68 CONECT N17 3 C19 C1 H171 CONECT C19 4 N17 C36 H191 H192 CONECT C36 4 C19 C22 H361 H362 CONECT C22 4 C36 N20 H221 H222 CONECT N20 3 C22 C21 HN20 CONECT C21 3 N20 C27 C30 CONECT C27 3 C21 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 H23 CONECT C28 3 C27 C23 N29 CONECT N29 2 C28 C31 CONECT C31 3 N29 C30 C33 CONECT C30 3 C21 C31 C34 CONECT C34 3 C30 C35 H34 CONECT C35 3 C34 C32 H35 CONECT C32 3 C35 C33 H32 CONECT C33 3 C31 C32 H33 CONECT C1 4 N17 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32A CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 C5 C16 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N2 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C11 C15 CONECT H171 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET BMO 68 HETSYN BMO 1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMI HETSYN 2 BMO NO)PROPYL] HETNAM BMO N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE- HETNAM 2 BMO 1,3-DIAMINE FORMUL BMO C32 H31 N5 RESIDUE BMP 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H51 CONECT C6 3 N1 C5 O1 CONECT O1 2 C6 HO1 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT HO1 1 O1 END HET BMP 35 HETNAM BMP 6-HYDROXYURIDINE-5'-PHOSPHATE FORMUL BMP C9 H13 N2 O10 P1 RESIDUE BMQ 35 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 N1 C5 O1 CONECT O1 1 C6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 END HET BMQ 35 HETNAM BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID FORMUL BMQ C9 H13 N2 O10 P1 RESIDUE BMR 53 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O37 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PC 4 O1C O2C O3B O3C CONECT C1' 4 C1 C2' O4' H1' CONECT O1A 2 PA H1A CONECT O1B 1 PB CONECT O1C 1 PC CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C4 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C3 C22 H23 CONECT O2A 1 PA CONECT O2B 2 PB H2B CONECT O2C 2 PC H2C CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O37 2 C6 C38 CONECT C38 4 O37 H38 H38A H38B CONECT O3A 2 PA PB CONECT O3B 2 PB PC CONECT O3C 2 PC H3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H38 1 C38 CONECT H4' 1 C4' CONECT H5'A 1 C5' CONECT H38A 1 C38 CONECT H38B 1 C38 xxCONECT H1A 1 O1A xxCONECT H2B 1 O2B xxCONECT H2C 1 O2C xxCONECT H3C 1 O3C END HET BMR 53 HETSYN BMR dNaM-Triphosphate HETNAM BMR ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methy HETNAM 2 BMR l-tetrahydrogen-triphosphate FORMUL BMR C16 H21 O13 P3 RESIDUE BMS 60 CONECT C5 3 C6 C4 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HXT CONECT O2 1 C1 CONECT N1 3 C5 C8 H CONECT C8 3 N1 C9 O3 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O3 1 C8 CONECT C15 4 C11 C16 C21 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C15 C22 C25 CONECT C22 3 C21 N2 H22 CONECT N2 2 C22 C23 CONECT C23 3 N2 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 3 C21 C24 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HXT 1 O1 CONECT H 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET BMS 60 HETNAM BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL HETNAM 2 BMS -7-CARBONYL)-AMINO]-BENZOIC ACID FORMUL BMS C29 H26 N2 O3 RESIDUE BMT 33 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD22 HD23 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET BMT 33 HETNAM BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE FORMUL BMT C10 H19 N1 O3 RESIDUE BMU 40 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 C7 CONECT CL6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C14 N11 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N12 C16 CONECT N12 2 C13 N11 CONECT N11 3 C10 N12 C15 CONECT C15 4 N11 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C16 4 C13 C17 C18 C19 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET BMU 40 HETNAM BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-P HETNAM 2 BMU HENYL)-UREA FORMUL BMU C15 H19 Cl1 N4 O1 RESIDUE BMV 57 CONECT CAJ 3 CAF CAZ HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAZ HAK CONECT CAZ 3 CAJ CAK CAR CONECT CAR 4 CAZ CBE HAR1 HAR2 CONECT CBE 4 CAR CAU NBG HBE CONECT CAU 4 CBE NBF HAU1 HAU2 CONECT NBF 3 CAU CAS CBD CONECT CAS 4 NBF CBA HAS1 HAS2 CONECT CBA 3 CAS CAP NAW CONECT CAP 3 CBA NAV HAP CONECT NAV 3 CAP CAO HAV CONECT CAO 3 NAV NAW HAO CONECT NAW 2 CBA CAO CONECT CBD 3 NBF CAN CBB CONECT CAN 3 CBD CAM HAN CONECT CAM 3 CAN CAY HAM CONECT CAY 3 CAM CAD CAQ CONECT CAD 2 CAY NAA CONECT NAA 1 CAD CONECT CAQ 3 CAY CBB HAQ CONECT CBB 3 CBD CAQ CAT CONECT CAT 4 CBB NBG HAT1 HAT2 CONECT NBG 3 CBE CAT SBH CONECT SBH 4 NBG OAB OAC CBC CONECT OAB 1 SBH CONECT OAC 1 SBH CONECT CBC 3 SBH CAL SAX CONECT CAL 3 CBC CAH HAL CONECT CAH 3 CAL CAI HAH CONECT CAI 3 CAH SAX HAI CONECT SAX 2 CBC CAI CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBE 1 CBE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP 1 CAP CONECT HAV 1 NAV CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI END HET BMV 57 HETSYN BMV BMS-214662 HETNAM BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFON HETNAM 2 BMV YL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONIT HETNAM 3 BMV RILE FORMUL BMV C25 H23 N5 O2 S2 RESIDUE BMW 53 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 N3 C7 CONECT N3 2 C2 C5 CONECT C5 3 N3 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 C2 N6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C25 CONECT C15 3 N11 C14 N16 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N24 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 N18 C22 H23 H23A CONECT N24 2 C17 C25 CONECT C25 3 C14 N24 C26 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 C31 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C27 C30 O32 CONECT O32 2 C31 HO32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO32 1 O32 END HET BMW 53 HETNAM BMW 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihy HETNAM 2 BMW dro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol FORMUL BMW C23 H22 N6 O2 RESIDUE BMX 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O7 1 C7 CONECT P 4 O6 O19 O17 O18 CONECT O19 2 P H19 CONECT O17 1 P CONECT O18 2 P H18 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H3 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 xxCONECT H18 1 O18 xxCONECT H19 1 O19 END HET BMX 35 HETNAM BMX 2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRA HETNAM 2 BMX NOSE FORMUL BMX C8 H16 N1 O9 P1 RESIDUE BMZ 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET BMZ 32 HETNAM BMZ 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL BMZ C14 H13 N4 O1 1+ RESIDUE BN1 28 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 O3 C7 CONECT O3 2 C5 N2 CONECT N2 2 O3 C6 CONECT C6 3 C4 N2 O4 CONECT O4 2 C6 H7 CONECT C7 3 C5 N3 N6 CONECT N3 2 C7 N4 CONECT N4 3 N3 N5 C8 CONECT N5 2 N4 N6 CONECT N6 2 C7 N5 CONECT C8 4 N4 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O4 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 END HET BN1 28 HETSYN BN1 2-ME-TET-AMPA HETNAM BN1 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)I HETNAM 2 BN1 SOXAZOL-4-YL]PROPIONIC ACID FORMUL BN1 C8 H10 N6 O4 RESIDUE BN2 52 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL2 C12 CONECT CL2 1 C11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 O5 O4 CONECT O5 2 C21 HO5 CONECT O4 1 C21 CONECT C13 3 C12 CL3 C14 CONECT CL3 1 C13 CONECT C14 3 C9 C13 H14 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO5 1 O5 CONECT H14 1 C14 END HET BN2 52 HETSYN BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY HETSYN 2 BN2 }-HEPTANOIC ACID HETNAM BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AM HETNAM 2 BN2 INO)PHENOXY]HEPTANOIC ACID FORMUL BN2 C21 H21 Cl3 N2 O5 RESIDUE BN3 43 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 CL3 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT CL3 1 C14 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT HO4 1 O4 END HET BN3 43 HETSYN BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY HETSYN 2 BN3 }-BUTYRIC ACID HETNAM BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AM HETNAM 2 BN3 INO)PHENOXY]BUTANOIC ACID FORMUL BN3 C18 H15 Cl3 N2 O5 RESIDUE BN4 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C13 3 C12 C14 C20 CONECT C14 3 C9 C13 C19 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT C19 4 C14 H191 H192 H193 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT C20 4 C13 H201 H202 H203 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BN4 49 HETSYN BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHE HETSYN 2 BN4 NOXY}-BUTYRIC ACID HETNAM BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3- HETNAM 2 BN4 DIMETHYLPHENOXY]BUTANOIC ACID FORMUL BN4 C20 H20 Cl2 N2 O5 RESIDUE BN5 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 H151 H152 H153 CONECT C12 3 C11 C13 H12 CONECT O3 2 C16 C13 CONECT C16 4 O3 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT C13 3 C12 O3 C14 CONECT C14 3 C9 C15 C13 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO5 1 O5 END HET BN5 49 HETSYN BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY HETSYN 2 BN5 }-PENTANOIC ACID HETNAM BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-ME HETNAM 2 BN5 THYLPHENOXY]PENTANOIC ACID FORMUL BN5 C20 H20 Cl2 N2 O5 RESIDUE BN6 102 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41A H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 HN18 CONECT C20 3 O21 N26 N19 CONECT O21 1 C20 CONECT C22 4 C23 N19 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT N26 3 C20 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 2 C33 HO32 CONECT C33 4 C27 O32 C39 H33 CONECT O34 1 C39 CONECT C37 3 N40 C36 O38 CONECT N40 3 C37 C41 HN40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 O50 CONECT O49 2 C48 HO49 CONECT O50 1 C48 CONECT N19 3 N18 C20 C22 CONECT N35 3 C36 C39 HN35 CONECT C36 4 C37 N35 H361 H362 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO49 1 O49 CONECT HN35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 END HET BN6 102 HETNAM BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL HETNAM 2 BN6 )-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18 HETNAM 3 BN6 -OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID FORMUL BN6 C35 H52 N6 O9 RESIDUE BNA 46 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB11 HB12 CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB21 HB22 CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B END HET BNA 46 HETNAM BNA BIS-(NAPHTHYL-1-METHYL) ACETIC ACID FORMUL BNA C24 H20 O2 RESIDUE BND 56 CONECT CY1 4 OX2 HY11 HY12 HY13 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CY1 CX2 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C1G CONECT O12 1 C12 CONECT C1G 3 C12 CD1 CD2 CONECT CD1 3 C1G CE1 HD1 CONECT CE1 3 CD1 C1Z HE1 CONECT CD2 3 C1G CE2 HD2 CONECT CE2 3 CD2 C1Z HE2 CONECT C1Z 3 CE1 CE2 H1Z CONECT HY11 1 CY1 CONECT HY12 1 CY1 CONECT HY13 1 CY1 CONECT H1B 1 O1B CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT H1Z 1 C1Z END HET BND 56 HETNAM BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC FORMUL BND C19 H26 N2 O9 RESIDUE BNE 68 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N8 O9 CONECT C4 4 C1 C10 H41 H42 CONECT C5 4 C1 C11 H51 H52 CONECT C6 3 C2 C12 H61 CONECT C7 3 C2 C13 H71 CONECT N8 3 C3 C14 C15 CONECT O9 1 C3 CONECT C10 4 C4 C16 H101 H102 CONECT C11 4 C5 H111 H112 H113 CONECT C12 3 C6 O17 C18 CONECT C13 3 C7 C18 H131 CONECT C14 4 N8 C16 H141 H142 CONECT C15 4 N8 H151 H152 H153 CONECT C16 4 C10 C14 H161 H162 CONECT O17 2 C12 C19 CONECT C18 3 C12 C13 H181 CONECT C19 3 O17 C20 C21 CONECT C20 3 C19 C22 C23 CONECT C21 3 C19 C24 H211 CONECT C22 3 C20 C25 H221 CONECT C23 2 C20 N26 CONECT C24 3 C21 C25 C27 CONECT C25 3 C22 C24 H251 CONECT N26 1 C23 CONECT C27 4 C24 C28 C29 N30 CONECT C28 3 C27 N31 C32 CONECT C29 4 C27 H291 H292 H293 CONECT N30 3 C27 H301 H302 CONECT N31 3 C28 C33 C34 CONECT C32 3 C28 NZ H321 CONECT C33 3 N31 NZ H331 CONECT C34 4 N31 H341 H342 H343 CONECT NZ 2 C32 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H251 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET BNE 68 HETNAM BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1 HETNAM 2 BNE -AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRIL HETNAM 3 BNE E FORMUL BNE C28 H33 N5 O2 RESIDUE BNF 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H14 1 C14 END HET BNF 19 HETNAM BNF N-BENZYLFORMAMIDE FORMUL BNF C8 H9 N1 O1 RESIDUE BNG 51 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BNG 51 HETNAM BNG B-NONYLGLUCOSIDE FORMUL BNG C15 H30 O6 RESIDUE BNH 101 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41A H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N26 CONECT O21 1 C20 CONECT C22 4 C19 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT N26 3 C20 C27 H26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C35 CONECT O34 1 C35 CONECT C35 3 C33 O34 N36 CONECT N36 3 C35 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 O50 CONECT O49 2 C48 H49 CONECT O50 1 C48 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 O49 END HET BNH 101 HETNAM BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL} HETNAM 2 BNH -3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL HETNAM 3 BNH }GLYCYL)AMINO](PHENYL)ACETIC ACID FORMUL BNH C36 H51 N5 O9 RESIDUE BNI 45 CONECT C1 3 C10 O2 N17 CONECT C10 4 C1 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 C4 S1 H21A CONECT C6 4 C5 S1 H61 H62 CONECT C4 4 C2 C5 N2 HC4 CONECT C5 4 C6 C4 N1 HC5 CONECT C3 3 O3 N1 N2 CONECT O2 1 C1 CONECT O3 1 C3 CONECT N1 3 C5 C3 HN11 CONECT N2 3 C4 C3 HN21 CONECT S1 2 C2 C6 CONECT N17 3 C1 C18 H171 CONECT C18 3 N17 C20 C24 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT N25 3 C22 O26 O27 CONECT O26 1 N25 CONECT O27 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21A 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HN11 1 N1 CONECT HN21 1 N2 CONECT H171 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET BNI 45 HETSYN BNI BIOTINYL P-NITROANILINE HETNAM BNI 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOI HETNAM 2 BNI C ACID (4-NITRO-PHENYL)-AMIDE FORMUL BNI C16 H20 N4 O4 S1 RESIDUE BNL 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C2 C15 C17 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET BNL 22 HETNAM BNL BIPHENYL FORMUL BNL C12 H10 RESIDUE BNN 33 CONECT N 3 CA C11 H CONECT CA 4 N C C7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C11 CONECT CH 4 C11 HH11 HH12 HH13 CONECT C11 3 N O1 CH CONECT N16 3 C15 H161 H162 CONECT N17 2 C15 H17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 CA C1 H71 H72 CONECT C15 3 N16 N17 C4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HH11 1 CH CONECT HH12 1 CH CONECT HH13 1 CH CONECT H161 1 N16 CONECT H162 1 N16 CONECT H17 1 N17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HXT 1 OXT END HET BNN 33 HETNAM BNN ACETYL-P-AMIDINOPHENYLALANINE FORMUL BNN C12 H15 N3 O3 RESIDUE BNO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BNO 23 HETNAM BNO NORLEUCINE BORONIC ACID FORMUL BNO C5 H14 B1 N1 O2 RESIDUE BNP 71 CONECT O1 2 C1 C23 CONECT C1 4 O1 C2 C22 H1 CONECT C2 4 C1 C3 C20 H2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O2 C18 CONECT O2 2 C6 C8 CONECT C8 4 O2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O3 H101 H102 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C15 C16 H17 CONECT C18 3 C6 C19 H18 CONECT C19 3 C3 C18 H19 CONECT C20 4 C2 C21 H201 H202 CONECT C21 4 C20 N0 H211 H212 CONECT N0 3 C21 C22 HN0 CONECT C22 4 C1 N0 H221 H222 CONECT C23 4 O1 C24 H231 H232 CONECT C24 3 C23 C33 C25 CONECT C33 3 C24 C30 H33 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C32 H29 CONECT C30 3 C33 C27 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C29 C31 H32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN0 1 N0 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H33 1 C33 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET BNP 71 HETNAM BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHY HETNAM 2 BNP LMETHOXY)PIPERIDINE FORMUL BNP C32 H35 N1 O3 RESIDUE BNR 150 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 H12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 4 C4' C7' HN'1 HN'2 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C7' 4 N4' C8' H7'1 H7'2 CONECT C8' 3 C7' C9A C9B CONECT C1B 3 C2B CK' H1B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4' C5B CONECT O4' 2 C4B CL' CONECT C5B 3 C4B C6B CK' CONECT C6B 3 C5B O6' C7B CONECT O6' 1 C6B CONECT C7B 3 C6B C8B CI' CONECT C8B 3 C7B O8' C9' CONECT O8' 2 C8B HO8' CONECT C9' 3 C8B CA' CG' CONECT CA' 4 C9' OA' CB' H10' CONECT OA' 2 CA' C1D CONECT CB' 4 CA' CC' HL'1 HL'2 CONECT CC' 4 CB' OC' CD' CF' CONECT OC' 2 CC' H12' CONECT CD' 3 CC' OD' CE' CONECT OD' 1 CD' CONECT CE' 4 CD' HK'1 HK'2 HK'3 CONECT CF' 4 CC' CG' HJ'1 HJ'2 CONECT CG' 3 C9' CF' CH' CONECT CH' 3 CG' OH' CI' CONECT OH' 2 CH' H17' CONECT CI' 3 C7B CH' CJ' CONECT CJ' 3 CI' OJ' CK' CONECT OJ' 1 CJ' CONECT CK' 3 C1B C5B CJ' CONECT CL' 4 O4' HI'1 HI'2 HI'3 CONECT C1D 4 OA' C2D O5D H1D CONECT C2D 4 C1D C3D H2B H2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3A CONECT C4D 4 C3D N4D C5D H4D CONECT N4D 4 C4D C7D HNB HND CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D H6B H6D H6E CONECT C7D 4 N4D C8D H7B H7D CONECT C8D 3 C7D C1A C1C CONECT C9A 3 C8' C1A H9A CONECT C9B 3 C8' C1C H9B CONECT C1A 3 C8D C9A H9A' CONECT C1C 3 C8D C9B H9B' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN'1 1 N4' CONECT HN'2 1 N4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1B 1 C1B CONECT H2' 1 C2B CONECT H3B 1 C3B CONECT HO8' 1 O8' CONECT H10' 1 CA' CONECT HL'1 1 CB' CONECT HL'2 1 CB' CONECT H12' 1 OC' CONECT HK'1 1 CE' CONECT HK'2 1 CE' CONECT HK'3 1 CE' CONECT HJ'1 1 CF' CONECT HJ'2 1 CF' CONECT H17' 1 OH' CONECT HI'1 1 CL' CONECT HI'2 1 CL' CONECT HI'3 1 CL' CONECT H1D 1 C1D CONECT H2B 1 C2D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H4D 1 C4D CONECT HNB 1 N4D CONECT HND 1 N4D CONECT H5D 1 C5D CONECT H6B 1 C6D CONECT H6D 1 C6D CONECT H6E 1 C6D CONECT H7B 1 C7D CONECT H7D 1 C7D CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H9A' 1 C1A CONECT H9B' 1 C1C END HET BNR 150 HETSYN BNR WP652 HETNAM BNR BIS-DAUNORUBICIN FORMUL BNR C62 H66 N2 O20 2+ RESIDUE BNS 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C5 CONECT S1 4 C4 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT O3 2 S1 H61 CONECT H61 1 O3 END HET BNS 16 HETNAM BNS benzenesulfonic acid FORMUL BNS C6 H6 O3 S1 RESIDUE BNT 24 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAC CAE HAD CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAE OAB CAG CONECT OAB 1 CAF CONECT CAG 3 CAF BRAH CAL CONECT BRAH 1 CAG CONECT CAL 3 CAG CAM CAK CONECT CAM 4 CAL HAM1 HAM2 HAM3 CONECT CAK 3 CAL OAN CAJ CONECT OAN 1 CAK CONECT CAJ 3 CAE CAK BRAI CONECT BRAI 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET BNT 24 HETSYN BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE, DBMIB HETNAM BNT 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE FORMUL BNT C10 H10 Br2 O2 RESIDUE BNU 41 CONECT BR 1 CAP CONECT CAP 3 BR CAF CAR CONECT CAF 3 CAP CAT H1 CONECT CAT 3 CAF CAS CAU CONECT CAS 3 CAT OAC CAQ CONECT OAC 1 CAS CONECT CAQ 3 CAS CAO CAH CONECT CAO 3 CAQ OAD OAB CONECT OAD 1 CAO CONECT OAB 2 CAO H2 CONECT CAH 3 CAQ NAW H3 CONECT NAW 3 CAH CAI CAU CONECT CAI 4 NAW CAA H4 H5 CONECT CAA 4 CAI H6 H7 H8 CONECT CAU 3 CAT NAW CAG CONECT CAG 3 CAU CAR H9 CONECT CAR 3 CAP CAG NAV CONECT NAV 3 CAR CAL CAM CONECT CAL 4 NAV CAJ H10 H11 CONECT CAJ 4 CAL NAN H12 H13 CONECT NAN 3 CAJ CAK H14 CONECT CAK 4 NAN CAM H16 H17 CONECT CAM 4 NAV CAK H18 H19 CONECT H1 1 CAF CONECT H2 1 OAB CONECT H3 1 CAH CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAG CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 NAN CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAM CONECT H19 1 CAM END HET BNU 41 HETNAM BNU 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroqui HETNAM 2 BNU noline-3-carboxylic acid FORMUL BNU C16 H18 Br1 N3 O3 RESIDUE BNZ 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BNZ 12 HETNAM BNZ BENZENE FORMUL BNZ C6 H6 RESIDUE BO1 40 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 4 N2 C8 O3 H7 CONECT C8 4 C7 C9 O4 H8 CONECT C9 4 C8 C10 O5 H9 CONECT C10 4 C9 C11 O6 H10 CONECT C11 4 C10 C12 O3 H11 CONECT C12 4 C11 O7 H121 H122 CONECT O3 2 C7 C11 CONECT O4 2 C8 HO4 CONECT O5 2 C9 HO5 CONECT O6 2 C10 HO6 CONECT O7 2 C12 HO7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET BO1 40 HETNAM BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE FORMUL BO1 C12 H18 N2 O7 S1 RESIDUE BO2 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 B26 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT B26 3 C21 O27 O28 CONECT O27 2 B26 H27 CONECT O28 2 B26 H28 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H28 1 O28 END HET BO2 53 HETSYN BO2 BORTEZOMIB HETNAM BO2 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2- HETNAM 2 BO2 YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL BO2 C19 H25 B1 N4 O4 RESIDUE BO3 7 CONECT B 3 O1 O2 O3 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET BO3 7 HETNAM BO3 BORIC ACID FORMUL BO3 B1 H3 O3 RESIDUE BO4 9 CONECT B 4 O1 O2 O3 O4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT O4 2 B HO4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET BO4 9 HETNAM BO4 BORATE ION FORMUL BO4 B1 H4 O4 1- RESIDUE BO7 23 CONECT O11 1 C12 CONECT C12 3 O11 C13 OXT CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 O19 C17 CONECT O19 2 C18 C22 CONECT C22 4 O19 H221 H222 H223 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O20 CONECT O20 2 C14 C21 CONECT C21 4 O20 H211 H212 H213 CONECT OXT 2 C12 HOXT CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOXT 1 OXT END HET BO7 23 HETNAM BO7 2,6-DIMETHOXYBENZOIC ACID FORMUL BO7 C9 H10 O4 RESIDUE BO8 38 CONECT O1 1 C1 CONECT C1 3 O1 N CA1 CONECT N 3 C1 CA H CONECT CA 4 N B CB HA CONECT B 4 CA OB1 OB2 OX0 CONECT OB1 2 B HB1 CONECT OB2 2 B HB2 CONECT CB 4 CA HB1C HB2C HB3C CONECT CA1 4 C1 CB1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 O OH1 CONECT O 2 CZ1 HB CONECT OH1 1 CZ1 CONECT OX0 2 B HX0 CONECT H 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HX0 1 OX0 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HB 1 O END HET BO8 38 HETNAM BO8 (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID FORMUL BO8 C9 H20 B1 N2 O6 1- RESIDUE BO9 82 CONECT O36 1 C35 CONECT C35 3 O36 O37 N34 CONECT O37 2 C35 C38 CONECT C38 4 O37 C41 C40 C39 CONECT C41 4 C38 H411 H412 H413 CONECT C40 4 C38 H401 H402 H403 CONECT C39 4 C38 H391 H392 H393 CONECT N34 3 C35 C30 H34 CONECT C30 4 N34 C31 C29 H30 CONECT C31 3 C30 O33 O32 CONECT O33 1 C31 CONECT O32 2 C31 H32 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C26 H281 H282 CONECT C26 3 C28 O27 N25 CONECT O27 1 C26 CONECT N25 3 C26 C9 H25 CONECT C9 4 N25 C7 C10 H9 CONECT C7 3 C9 O8 N6 CONECT O8 1 C7 CONECT N6 3 C7 C4 HN6 CONECT C4 4 N6 C5 B1 H4 CONECT C5 4 C4 H51 H52 H53 CONECT B1 3 C4 O3 O2 CONECT O3 2 B1 HO3 CONECT O2 2 B1 HO2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H34 1 N34 CONECT H30 1 C30 CONECT H32 1 O32 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 N25 CONECT H9 1 C9 CONECT HN6 1 N6 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET BO9 82 HETSYN BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA HETNAM BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBO HETNAM 2 BO9 NYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINA HETNAM 3 BO9 MIDE FORMUL BO9 C26 H41 B1 N4 O10 RESIDUE BOA 14 CONECT O6 2 C6 H6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 BR N3 CONECT BR 1 C2 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 C8 END HET BOA 14 HETNAM BOA 2-BROMO-6-HYDROXY-PURINE FORMUL BOA C5 H3 Br1 N4 O1 RESIDUE BOB 66 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT O31 2 C3 HO31 CONECT O32 1 C3 CONECT C40 4 C42 C54 SG2 H40 CONECT C42 4 C40 C43 O60 H42 CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 H47 H47A H47B CONECT C54 4 C40 C55 H54 H54A CONECT C55 4 C54 O56 H55 H55A CONECT O56 2 C55 HO56 CONECT O60 2 C42 HO60 CONECT CA1 4 C1 N1 CB1 HA1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 C40 CB2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO12 1 O12 CONECT HO31 1 O31 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT HO56 1 O56 CONECT HO60 1 O60 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 END HET BOB 66 HETSYN BOB L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl HETSYN 2 BOB )heptyl]-L-cysteinylglycine HETNAM BOB (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1, HETNAM 2 BOB 4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxo HETNAM 3 BOB pentanoic acid FORMUL BOB C19 H35 N3 O8 S1 RESIDUE BOC 18 CONECT O1 1 C CONECT C 3 O1 O2 O3 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT O3 2 C H3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H3 1 O3 END HET BOC 18 HETNAM BOC TERT-BUTYL HYDROGEN CARBONATE FORMUL BOC C5 H10 O3 RESIDUE BOE 57 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' HE'1 HE'2 CONECT CF' 3 CE' CG' CK' CONECT CG' 3 CF' CH' HG' CONECT CH' 3 CG' CI' HH' CONECT CI' 3 CH' CJ' HI' CONECT CJ' 3 CI' CK' HJ' CONECT CK' 3 CF' CJ' HK' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG' 1 CG' CONECT HH' 1 CH' CONECT HI' 1 CI' CONECT HJ' 1 CJ' CONECT HK' 1 CK' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET BOE 57 HETNAM BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL BOE C19 H25 N2 O10 P1 RESIDUE BOG 48 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET BOG 48 HETNAM BOG B-OCTYLGLUCOSIDE FORMUL BOG C14 H28 O6 RESIDUE BOL 26 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BOL 26 HETNAM BOL 2-iodo-N-phenylbenzamide FORMUL BOL C13 H10 I1 N1 O1 RESIDUE BOM 47 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C4 H21 H22 CONECT C4 4 C2 C7 H41 H42 CONECT C7 4 C4 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 3 C25 C31 H281 CONECT C31 3 C28 C33 H311 CONECT C33 3 C31 C35 H331 CONECT C35 3 C33 C37 H351 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 C42 H391 H392 CONECT C42 4 C39 H421 H422 H423 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET BOM 47 HETSYN BOM BOMBYKOL HETNAM BOM HEXADECA-10,12-DIEN-1-OL FORMUL BOM C16 H30 O1 RESIDUE BON 39 CONECT B 3 O3 C4 O4 CONECT C1 3 C2 N2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 N2 O2 CONECT C2 3 C1 C3 H2 CONECT N2 3 C1 S1 HN2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 2 B C7 CONECT C4 3 B C3 C5 CONECT O4 2 B C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 C8 C9 C10 CONECT C8 4 O4 C7 C11 C12 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C12 4 C8 H12 H12A H12B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET BON 39 HETNAM BON N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pheny HETNAM 2 BON l]sulfamide FORMUL BON C12 H19 B1 N2 O4 S1 RESIDUE BOP 16 CONECT C2 3 C3 O1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 C1 H6 CONECT O1 2 C2 C7 CONECT C7 4 O1 H71 H72 H73 CONECT BR1 1 C5 CONECT C1 3 C2 C6 H1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 END HET BOP 16 HETNAM BOP 1-BROMO-4-METHOXYBENZENE FORMUL BOP C7 H7 Br1 O1 RESIDUE BOR 27 CONECT O1 2 B HO1 CONECT B 3 O1 O2 CA CONECT O2 2 B HO2 CONECT CA 4 B N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET BOR 27 HETSYN BOR BORO ARGININE HETNAM BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORO HETNAM 2 BOR NIC ACID FORMUL BOR C5 H15 B1 N4 O2 RESIDUE BOS 32 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S2 CONECT S2 2 C13 HS2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HS2 1 S2 END HET BOS 32 HETNAM BOS N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE FORMUL BOS C13 H12 N2 O3 S2 RESIDUE BOT 14 CONECT C8 3 N1 S1 H8 CONECT N1 2 C8 C9 CONECT C9 3 N1 C10 C14 CONECT S1 2 C8 C10 CONECT C10 3 C9 S1 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET BOT 14 HETNAM BOT BENZOTHIAZOLE FORMUL BOT C7 H5 N1 S1 RESIDUE BOU 53 CONECT S1 2 C1 C3 CONECT C1 4 S1 C2 C6 C7 CONECT C2 4 C1 N1 C8 H3 CONECT N1 3 C2 C3 HN4 CONECT C3 4 S1 N1 C4 H5 CONECT C4 4 C3 C5 N2 H6 CONECT C5 3 C4 O1 HO8 CONECT O1 1 C5 CONECT C6 4 C1 H9 H9A H9B CONECT C7 4 C1 H10 H10A H10B CONECT C8 3 C2 O2 O3 CONECT O2 2 C8 HO12 CONECT O3 1 C8 CONECT N2 3 C4 C9 HN14 CONECT C9 3 N2 O4 C10 CONECT O4 1 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 H21 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H24 CONECT C18 3 C17 C19 H25 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H27 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 O5 O6 CONECT O5 2 C22 HO30 CONECT O6 1 C22 CONECT H3 1 C2 CONECT HN4 1 N1 CONECT H5 1 C3 CONECT H6 1 C4 CONECT HO8 1 C5 CONECT H9 1 C6 CONECT H9A 1 C6 CONECT H9B 1 C6 CONECT H10 1 C7 CONECT H10A 1 C7 CONECT H10B 1 C7 CONECT HO12 1 O2 CONECT HN14 1 N2 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 CONECT HO30 1 O5 END HET BOU 53 HETSYN BOU CBAP, open form; benzoyl-6-amino penicilloic acid, open HETSYN 2 BOU form HETNAM BOU (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]a HETNAM 2 BOU mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo HETNAM 3 BOU xylic acid FORMUL BOU C22 H22 N2 O6 S1 RESIDUE BOW 32 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 S1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET BOW 32 HETSYN BOW n-Octyl sulfamate HETNAM BOW octyl sulfamate FORMUL BOW C8 H19 N1 O3 S1 RESIDUE BOX 15 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2' END HET BOX 15 HETNAM BOX BENZOIC ACID FORMUL BOX C7 H6 O2 RESIDUE BOZ 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N1 N2 H7 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C4 C8 ZN CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' N1' N2' H7' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT ZN 2 N3 N3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BOZ 45 HETNAM BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC FORMUL BOZ C17 H18 N8 O1 Zn1 2+ RESIDUE BP 39 CONECT C10 4 C9 C1A H101 H102 CONECT C9 4 C10 C8 O9 H9 CONECT C8 4 C9 C7 O8 H8 CONECT C7 4 C8 C6A O7 H7 CONECT C6A 3 C7 C6 C1A CONECT C6 3 C6A C5A H6 CONECT C5A 3 C6 C5 C2C CONECT C5 3 C5A C4 H5 CONECT C4 3 C5 C3A H4 CONECT C3A 3 C4 C3 C2B CONECT C3 3 C3A C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C2A H1 CONECT C2A 3 C1 C2B C12 CONECT C2B 3 C3A C2A C2C CONECT C2C 3 C5A C2B C1B CONECT C12 3 C2A C11 H12 CONECT C11 3 C12 C1B H11 CONECT C1B 3 C2C C11 C1A CONECT C1A 3 C10 C6A C1B CONECT O9 2 C9 HO9 CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT HO7 1 O7 END HET BP 39 HETNAM BP (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYR HETNAM 2 BP ENE FORMUL BP C20 H16 O3 RESIDUE BP0 29 CONECT S18 2 C32 C1 CONECT N26 2 N28 C33 CONECT N27 3 C31 H1 H2 CONECT N28 2 N26 C31 CONECT C30 4 C32 C33 H3 H4 CONECT C31 3 N27 N28 S35 CONECT C32 4 S18 C30 H5 H6 CONECT C33 3 N26 C30 S35 CONECT S35 2 C31 C33 CONECT H1 1 N27 CONECT H2 1 N27 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C32 CONECT C1 4 S18 C2 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 3 C2 N1 S1 CONECT N1 2 C3 N2 CONECT N2 2 N1 C6 CONECT C6 3 N2 S1 N3 CONECT S1 2 C3 C6 CONECT N3 3 C6 H11 H12 CONECT H6 1 C32 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 END HET BP0 29 HETNAM BP0 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol HETNAM 2 BP0 -2-amine) FORMUL BP0 C8 H12 N6 S3 RESIDUE BP1 13 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 BR C5 CONECT BR 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET BP1 13 HETSYN BP1 BROMOPURINE HETNAM BP1 6-BROMO-7H-PURINE FORMUL BP1 C5 H3 Br1 N4 RESIDUE BP2 36 CONECT C2 4 C3 C7 C8 C11 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT P1 4 O1 O2 O3 O CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 2 C3 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 1 P2 CONECT O6 1 P2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BP2 36 HETNAM BP2 (+)-BORNYL DIPHOSPHATE FORMUL BP2 C10 H17 O7 P2 3- RESIDUE BP3 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CL1 1 CB2 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET BP3 24 HETNAM BP3 2'-CHLORO-BIPHENYL-2,3-DIOL FORMUL BP3 C12 H9 Cl1 O2 RESIDUE BP4 28 CONECT CA 4 C C5 HA1 HA2 CONECT C 3 CA O O2 CONECT O 1 C CONECT C2 3 C3 C1 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 CA C4 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C11 3 C23 C26 H11 CONECT C18 3 C20 C23 H18 CONECT C20 3 C2 C18 C25 CONECT C23 3 C11 C18 H23 CONECT C25 3 C20 C26 H25 CONECT C26 3 C11 C25 H26 CONECT HA1 1 CA CONECT HA2 1 CA CONECT O2 2 C H12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 O2 END HET BP4 28 HETNAM BP4 biphenyl-4-ylacetic acid FORMUL BP4 C14 H12 O2 RESIDUE BP5 31 CONECT C9 3 C8 C12 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C3 N2 CONECT C5 3 C4 C1 H5 CONECT C4 3 C5 N1 H4 CONECT C3 3 C6 C2 N1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 C2 H1 CONECT C12 4 C9 C13 H121 H122 CONECT C11 3 C9 N2 H11 CONECT N1 2 C4 C3 CONECT N2 2 C6 C11 CONECT C13 4 C12 C14 N H13 CONECT C14 3 C13 O1 O2 CONECT O1 2 C14 HO1 CONECT O2 1 C14 CONECT N 3 C13 HN1 HN2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT HN1 1 N CONECT HN2 1 N END HET BP5 31 HETNAM BP5 3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE FORMUL BP5 C13 H13 N3 O2 RESIDUE BP6 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CL2 CONECT CL1 1 CB2 CONECT CL2 1 CB6 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 END HET BP6 24 HETNAM BP6 2',6'-DICHLORO-BIPHENYL-2,6-DIOL FORMUL BP6 C12 H8 Cl2 O2 RESIDUE BP7 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 OA4 CA5 CONECT OA4 2 CA4 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT HA2 1 CA2 CONECT HA3 1 OA3 CONECT HA4 1 OA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET BP7 24 HETSYN BP7 3,4-DIHYDROXYBIPHENYL HETNAM BP7 1,1'-BIPHENYL-3,4-DIOL FORMUL BP7 C12 H10 O2 RESIDUE BP8 31 CONECT C1 4 C32 H1 H2 C2 CONECT C32 4 C1 C30 H3 H8 CONECT C30 4 C32 C33 H4 H5 CONECT C33 3 C30 S35 N26 CONECT S35 2 C33 C31 CONECT N26 2 C33 N28 CONECT N28 2 N26 C31 CONECT C31 3 S35 N28 N27 CONECT N27 3 C31 H6 H7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C32 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 N27 CONECT H7 1 N27 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 S1 N1 CONECT S1 2 C4 C6 CONECT C6 3 S1 N2 N3 CONECT N2 2 C6 N1 CONECT N1 2 C4 N2 CONECT N3 3 C6 H13 H14 CONECT H8 1 C32 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 N3 CONECT H14 1 N3 END HET BP8 31 HETNAM BP8 5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine) FORMUL BP8 C9 H14 N6 S2 RESIDUE BP9 28 CONECT N26 2 N28 C33 CONECT N27 3 C31 H1 H2 CONECT N28 2 N26 C31 CONECT C30 4 C32 C33 H3 H4 CONECT C31 3 N27 N28 S35 CONECT C32 4 C30 H5 H6 C1 CONECT C33 3 N26 C30 S35 CONECT S35 2 C31 C33 CONECT H1 1 N27 CONECT H2 1 N27 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C32 CONECT C1 4 C32 C2 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 3 C2 N1 S1 CONECT N1 2 C3 N2 CONECT N2 2 N1 C6 CONECT C6 3 N2 S1 N3 CONECT S1 2 C3 C6 CONECT N3 3 C6 H11 H12 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 END HET BP9 28 HETNAM BP9 5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine) FORMUL BP9 C8 H12 N6 S2 RESIDUE BPA 39 CONECT C10 4 C9 C1A H101 H102 CONECT C9 4 C10 C8 O9 H9 CONECT C8 4 C9 C7 O8 H8 CONECT C7 4 C8 C6A O7 H7 CONECT C6A 3 C7 C6 C1A CONECT C6 3 C6A C5A H6 CONECT C5A 3 C6 C5 C2C CONECT C5 3 C5A C4 H5 CONECT C4 3 C5 C3A H4 CONECT C3A 3 C4 C3 C2B CONECT C3 3 C3A C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C2A H1 CONECT C2A 3 C1 C2B C12 CONECT C2B 3 C3A C2A C2C CONECT C2C 3 C5A C2B C1B CONECT C12 3 C2A C11 H12 CONECT C11 3 C12 C1B H11 CONECT C1B 3 C2C C11 C1A CONECT C1A 3 C10 C6A C1B CONECT O9 2 C9 HO9 CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT HO7 1 O7 END HET BPA 39 HETNAM BPA 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE FORMUL BPA C20 H16 O3 RESIDUE BPB 139 CONECT C1 4 C2 O2A H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT NA 2 C1A C4A CONECT NB 3 C1B C4B H171 CONECT NC 2 C1C C4C CONECT ND 3 C1D C4D H181 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C1A 3 NA C2A CHA CONECT O1A 1 CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C20 4 C18 H20 H20A H20B CONECT C2A 4 C1A C3A CAA H42 CONECT O2A 2 C1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 4 C1C C3C CMC H43 CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CED CGD CONECT C3A 4 C2A C4A CMA H44 CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB OBB CONECT CAC 3 C3C CBC HAC CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT OBB 1 CAB CONECT CBC 4 CAC HBC HBCA H55 CONECT CBD 4 CAD CGD CHA HBD CONECT OBD 1 CAD CONECT CED 4 O2D HED HEDA HEDB CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H171 1 NB CONECT H181 1 ND CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H42 1 C2A CONECT H43 1 C2C CONECT H44 1 C3A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT H55 1 CBC CONECT HBD 1 CBD CONECT HED 1 CED CONECT HEDA 1 CED CONECT HEDB 1 CED CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET BPB 139 HETNAM BPB BACTERIOPHEOPHYTIN B FORMUL BPB C55 H74 N4 O6 RESIDUE BPC 39 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C3B CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C5B CONECT C6 3 C5A C7 C4' CONECT C7 3 C6 C8 C1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C5B CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C3B CONECT C3B 3 C3A C1A C5B CONECT C5B 3 C5A C8A C3B CONECT C1' 4 C7 O1' C2' H1' CONECT O1' 2 C1' HA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HC CONECT C4' 4 C6 C3' H4'1 H4'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT HA 1 O1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET BPC 39 HETNAM BPC (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9- HETNAM 2 BPC TRIOL FORMUL BPC C20 H16 O3 RESIDUE BPD 42 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT O1 2 C13 C21 CONECT O2 1 C14 CONECT O3 2 C14 HO3 CONECT O4 1 C22 CONECT O5 2 C22 HO5 CONECT N1 3 C6 C8 C16 CONECT C1 4 F1 F2 F3 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 O1 C8 C12 CONECT C14 3 O2 O3 C12 CONECT C16 3 N1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 O1 C16 C20 CONECT C22 3 O4 O5 C20 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BPD 42 HETNAM BPD N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLI HETNAM 2 BPD C ACID FORMUL BPD C21 H12 F3 N1 O5 RESIDUE BPE 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB C05 CONECT C05 4 SG C08 H051 H052 CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT C08 4 C05 C09 H081 H082 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 H101 H102 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H051 1 C05 CONECT H052 1 C05 CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H102 1 N10 END HET BPE 26 HETSYN BPE S-PROPYLAMINE-L-CYSTEINE HETNAM BPE (2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL FORMUL BPE C6 H16 N2 O1 S1 RESIDUE BPF 53 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 CA CA' CONECT CA 3 C1 O1 CB CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 HN1 H23 CONECT N2 3 C7 C8 H24 CONECT C8 4 N2 C9 H8 H25 CONECT C9 4 C8 H91 H92 H93 CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 3 C7' HN11 HN12 CONECT N2' 3 C7' C8' H26 CONECT C8' 4 N2' C9' H8'1 H8'2 CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN11 1 N1' CONECT HN12 1 N1' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H23 1 N1 CONECT H24 1 N2 CONECT H25 1 C8 CONECT H26 1 N2' END HET BPF 53 HETSYN BPF DB185; FURAMIDINE DERIVATIVE HETNAM BPF N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethy HETNAM 2 BPF lylidene]})diethanaminium FORMUL BPF C22 H26 N4 O1 2+ RESIDUE BPG 39 CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C12 H2'1 H2'2 CONECT C12 4 C2' C1' H121 H122 CONECT C1' 4 C12 N9 H1'1 H1'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 C01 HN21 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C04 3 C05 C03 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C01 H061 CONECT C01 3 N2 C06 C02 CONECT C02 3 C01 C03 H021 CONECT C03 3 C04 C02 H031 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H021 1 C02 CONECT H031 1 C03 END HET BPG 39 HETNAM BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE FORMUL BPG C15 H17 N5 O2 RESIDUE BPH 141 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT CBD 4 CGD CHA CAD HBD CONECT CHA 3 CBD C4D C1A CONECT C4D 3 CHA C3D ND CONECT C3D 3 C4D CAD C2D CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C1D 3 C2D ND CHD CONECT ND 3 C4D C1D HD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 4 C4C CAC C2C H3C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2C 4 C3C CMC C1C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C1C 3 C2C NC CHC CONECT NC 2 C4C C1C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B HB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 CHB C3A NA CONECT C3A 4 C4A CMA C2A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 4 C3A C1A CAA H2A CONECT C1A 3 CHA C2A NA CONECT NA 2 C4A C1A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H1C1 H1C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HBD 1 CBD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HD 1 ND CONECT HHD 1 CHD CONECT H3C 1 C3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHC 1 CHC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HB 1 NB CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 C2A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BPH 141 HETNAM BPH BACTERIOPHEOPHYTIN A FORMUL BPH C55 H76 N4 O6 RESIDUE BPI 37 CONECT C1 4 C2 C13 H11A H12A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C14 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C18 H8 CONECT C9 3 C10 C18 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C1 C14 C16 CONECT C14 3 C4 C5 C13 CONECT C15 3 C6 C7 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C9 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET BPI 37 HETSYN BPI 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE HETNAM BPI (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO HETNAM 2 BPI L FORMUL BPI C18 H16 O3 RESIDUE BPJ 37 CONECT C1 4 C2 C13 H11A H12A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C14 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C18 H8 CONECT C9 3 C10 C18 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C1 C14 C16 CONECT C14 3 C4 C5 C13 CONECT C15 3 C6 C7 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C9 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET BPJ 37 HETSYN BPJ 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE HETNAM BPJ (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO HETNAM 2 BPJ L FORMUL BPJ C18 H16 O3 RESIDUE BPK 39 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C19 3 C18 C20 H19 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C15 H20 CONECT C16 3 C17 C15 H16 CONECT C2 3 C3 C7 C1 CONECT C17 3 C18 C16 C21 CONECT C15 3 C20 C16 O14 CONECT C9 3 C10 C13 N8 CONECT C10 3 C9 C12 O11 CONECT C1 3 C2 N8 O11 CONECT C12 4 C10 H12 H12A H12B CONECT C21 4 C17 O22 H21 H21A CONECT C13 4 C9 O14 H13 H13A CONECT N8 2 C9 C1 CONECT O11 2 C10 C1 CONECT O22 2 C21 HO22 CONECT O14 2 C15 C13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO22 1 O22 END HET BPK 39 HETNAM BPK {3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}m HETNAM 2 BPK ethanol FORMUL BPK C18 H17 N1 O3 RESIDUE BPL 41 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 N21 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 C20 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C5 C13 CONECT C15 3 C4 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C17 3 C9 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT N21 3 C8 C22 H21 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 H26 H27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H24 1 N24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 END HET BPL 41 HETSYN BPL 6-[3-METHYLUREAYL]-BENZO[A]PYRENE HETNAM BPL 1-BENZO[A]PYREN-6-YL-3-METHYL-UREA FORMUL BPL C22 H16 N2 O1 RESIDUE BPM 37 CONECT C0 4 C1A C1B HC01 HC02 CONECT C1A 3 C0 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C5A 3 C6A C4A H5A CONECT C6A 3 C1A C5A H6A CONECT C4A 3 C3A C5A O1A CONECT O1A 2 C4A PA CONECT PA 4 O1A O2A O3A O4A CONECT O2A 1 PA CONECT O3A 2 PA HOA3 CONECT O4A 2 PA HOA4 CONECT C1B 3 C0 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C5B 3 C6B C4B H5B CONECT C6B 3 C1B C5B H6B CONECT C4B 3 C3B C5B O1B CONECT O1B 2 C4B PB CONECT PB 4 O1B O2B O3B O4B CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT O4B 2 PB HOB4 CONECT HC01 1 C0 CONECT HC02 1 C0 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A xxCONECT HOA3 1 O3A xxCONECT HOA4 1 O4A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B xxCONECT HOB3 1 O3B xxCONECT HOB4 1 O4B END HET BPM 37 HETSYN BPM bis-(para-phosphophenyl) HETNAM BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN FORMUL BPM C13 H14 O8 P2 RESIDUE BPN 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT N1 3 C4 O4 O5 CONECT O1 2 C7 HO1 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET BPN 18 HETNAM BPN PARANITROBENZYL ALCOHOL FORMUL BPN C7 H7 N1 O3 RESIDUE BPO 63 CONECT C22 3 C19 C23 C27 CONECT C1 3 C5 C H1 CONECT N1 3 C9 HN11 HN12 CONECT C2 3 C3 C H2 CONECT C7 4 C6 C10 N H7 CONECT C6 3 C7 O N3 CONECT C5 3 C1 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C9 CONECT C11 3 C10 C12 H11 CONECT C10 3 C7 C11 C15 CONECT C9 3 N1 C3 N2 CONECT C8 3 C5 O1 N CONECT C12 3 C11 C13 H12 CONECT C17 4 C16 C18 H171 H172 CONECT C16 4 C17 N3 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C18 4 C17 C19 C20 H18 CONECT C19 3 C22 C18 O2 CONECT C20 4 C18 C21 H201 H202 CONECT C 3 C1 C2 H CONECT O 1 C6 CONECT O1 1 C8 CONECT N 3 C7 C8 HA CONECT N2 2 C9 HB CONECT N3 3 C6 C16 C21 CONECT O2 1 C19 CONECT C21 4 C20 N3 H211 H212 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 C CONECT HA 1 N CONECT HB 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET BPO 63 HETNAM BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINY HETNAM 2 BPO L)-2-OXO-1-PHENYLETHYL]BENZAMIDE FORMUL BPO C28 H28 N4 O3 RESIDUE BPP 52 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 N12 C17 CONECT N12 2 C4 C11 CONECT C13 3 C1 N14 N15 CONECT N14 3 C13 H141 H142 CONECT N15 3 C13 H151 H152 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C33 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C33 4 C22 C35 H331 H332 CONECT C35 3 C33 C38 C42 CONECT C38 3 C35 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C35 C41 H42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET BPP 52 HETNAM BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-2- HETNAM 2 BPP YL-METHANONE FORMUL BPP C22 H25 N4 O1 1+ RESIDUE BPQ 37 CONECT C2 3 N1 N3 N2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C10 C8 CONECT C10 4 C7 N11 H10 H10A CONECT N11 3 C10 C14 HN11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT C14 3 N11 O15 O16 CONECT O15 1 C14 CONECT C20 4 C17 H20 H20A H20B CONECT C17 4 C20 C19 C18 O16 CONECT C19 4 C17 H19 H19A H19B CONECT C18 4 C17 H18 H18A H18B CONECT O16 2 C14 C17 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET BPQ 37 HETNAM BPQ tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d HETNAM 2 BPQ ]pyrimidin-5-yl)methyl]carbamate FORMUL BPQ C12 H17 N5 O3 RESIDUE BPR 32 CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT O1 2 B HO1 CONECT N1 3 C C1 C2 CONECT C1 4 N1 C4 H11 H12 CONECT C2 4 N1 C3 B H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C1 C3 H41 H42 CONECT O2 2 B HO2 CONECT B 3 O1 C2 O2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 END HET BPR 32 HETNAM BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2- HETNAM 2 BPR YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-Y HETNAM 3 BPR L]-L-PROLINAMIDE FORMUL BPR C9 H17 B1 N2 O3 RESIDUE BPS 25 CONECT CX1 3 CX2 CX6 H1 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 CX4 SX1 CONECT CX4 3 CX3 CX5 HX4 CONECT CX5 3 CX4 CX6 HX5 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX8 CXC CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CXA HX9 CONECT CXA 3 CX9 CXB HX10 CONECT CXB 3 CXA CXC HX11 CONECT CXC 3 CX7 CXB HX12 CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 2 SX1 HX1 CONECT OX2 1 SX1 CONECT H1 1 CX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT HX8 1 CX8 CONECT HX9 1 CX9 CONECT HX10 1 CXA CONECT HX11 1 CXB CONECT HX12 1 CXC CONECT HX1 1 OX1 END HET BPS 25 HETSYN BPS BIPHENYL-2-SULFINIC ACID HETNAM BPS 1,1'-BIPHENYL-2-SULFINIC ACID FORMUL BPS C12 H10 O2 S1 RESIDUE BPT 38 CONECT PT1 4 CL1 N1 N3 N4 CONECT CL1 1 PT1 CONECT N1 4 PT1 C1 HN11 HN12 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 N2 HC41 HC42 CONECT N2 4 C4 PT2 HN21 HN22 CONECT PT2 4 N2 N5 N6 CL2 CONECT N3 4 PT1 HN31 HN32 HN33 CONECT N4 4 PT1 HN41 HN42 HN43 CONECT N5 4 PT2 HN51 HN52 HN53 CONECT N6 4 PT2 HN61 HN62 HN63 CONECT CL2 1 PT2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET BPT 38 HETSYN BPT 1,1/T,T HETNAM BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPL HETNAM 2 BPT EX FORMUL BPT C4 H24 Cl2 N6 Pt2 RESIDUE BPU 22 CONECT OAA 1 CAK CONECT BR 1 CAJ CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAF CAJ HAD CONECT CAE 3 CAC CAM HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAC NAO HAG CONECT CAH 3 CAJ CAL HAH CONECT NAI 3 CAK CAL HNAI CONECT CAJ 3 BR CAD CAH CONECT CAK 3 OAA NAI CAM CONECT CAL 3 CAH NAI CAN CONECT CAM 3 CAE CAK NAO CONECT CAN 3 CAF CAL NAO CONECT NAO 3 CAG CAM CAN CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAI 1 NAI END HET BPU 22 HETNAM BPU 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one FORMUL BPU C11 H7 Br1 N2 O1 RESIDUE BPV 10 CONECT BR 1 C3 CONECT C3 4 BR C2 H3 H3A CONECT C2 3 C3 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 END HET BPV 10 HETSYN BPV Bromopyruvic acid, 3-bromo-2-oxopropanoic acid HETNAM BPV Bromopyruvate FORMUL BPV C3 H3 Br1 O3 RESIDUE BPX 34 CONECT CAJ 3 CAI CAK HAJ CONECT CAI 3 CAJ CAE HAI CONECT CAE 3 CAI CAD HAE CONECT CAD 3 CAE CAL HAD CONECT CAL 3 CAD CAK HAL CONECT CAK 3 CAJ CAL CAF CONECT CAF 4 CAK CAB HAF HAFA CONECT CAB 4 CAF CAC CAA HAB CONECT CAC 3 CAB OAO OAN CONECT OAO 1 CAC CONECT OAN 2 CAC HOAN CONECT CAA 4 CAB CAG HAA HAAA CONECT CAG 4 CAA OAP OAQ CAH CONECT OAP 2 CAG HOAP CONECT OAQ 2 CAG HOAQ CONECT CAH 4 CAG NAM HAH HAHA CONECT NAM 3 CAH OAS OAR CONECT OAS 1 NAM CONECT OAR 1 NAM CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAB 1 CAB CONECT HOAN 1 OAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOAP 1 OAP CONECT HOAQ 1 OAQ CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET BPX 34 HETNAM BPX (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic ac HETNAM 2 BPX id FORMUL BPX C12 H15 N1 O6 RESIDUE BPY 24 CONECT CK1 3 CK2 CK6 HCK1 CONECT CK2 3 CK1 CK3 CK7 CONECT CK3 3 CK2 CK4 OK2 CONECT CK4 3 CK3 CK5 OK1 CONECT CK5 3 CK4 CK6 HCK5 CONECT CK6 3 CK1 CK5 HCK6 CONECT CK7 3 CK2 CK8 CKC CONECT CK8 3 CK7 CK9 HCK8 CONECT CK9 3 CK8 CKA HCK9 CONECT CKA 3 CK9 CKB HC10 CONECT CKB 3 CKA CKC HC11 CONECT CKC 3 CK7 CKB HC12 CONECT OK1 2 CK4 H0K1 CONECT OK2 2 CK3 HOK2 CONECT HCK1 1 CK1 CONECT HCK5 1 CK5 CONECT HCK6 1 CK6 CONECT HCK8 1 CK8 CONECT HCK9 1 CK9 CONECT HC10 1 CKA CONECT HC11 1 CKB CONECT HC12 1 CKC CONECT H0K1 1 OK1 CONECT HOK2 1 OK2 END HET BPY 24 HETNAM BPY BIPHENYL-2,3-DIOL FORMUL BPY C12 H10 O2 RESIDUE BPZ 40 CONECT O2 2 C16 HO2 CONECT C16 3 O2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C7 H14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C7 H18 CONECT C7 3 C14 C18 C5 CONECT C5 4 C7 C8 C4 C6 CONECT C8 4 C5 C1 H8 H8A CONECT C1 4 C8 C2 H1 H1A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 H2 H2A CONECT C6 3 C5 C13 C9 CONECT C13 3 C6 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 O1 C10 CONECT O1 2 C11 HO1 CONECT C10 3 C11 C9 H10 CONECT C9 3 C6 C10 H9 CONECT HO2 1 O2 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H9 1 C9 END HET BPZ 40 HETSYN BPZ 4,4-Cyclohexylidenebisphenol, bisphenol Z HETNAM BPZ 4,4'-cyclohexane-1,1-diyldiphenol FORMUL BPZ C18 H20 O2 RESIDUE BQM 50 CONECT F6 1 C12 CONECT C12 4 F6 F4 F5 C11 CONECT F4 1 C12 CONECT F5 1 C12 CONECT C11 3 C12 C9 C13 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 F3 F2 F1 CONECT F3 1 C10 CONECT F2 1 C10 CONECT F1 1 C10 CONECT C13 3 C11 S C20 CONECT S 2 C13 C14 CONECT C14 3 S C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 N2 C17 CONECT N2 3 C18 HN2 HN2A CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C20 3 C13 C21 H20 CONECT C21 3 C20 C8 H21 CONECT C8 3 C9 C21 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 H6 CONECT C1 3 C6 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C5 C2 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 O2 H4 H4A CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H3 H3A CONECT C2 4 N1 C3 H2 H2A CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 END HET BQM 50 HETNAM BQM 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-b HETNAM 2 BQM is(trifluoromethyl)phenyl}sulfanyl)aniline FORMUL BQM C21 H18 F6 N2 O2 S1 RESIDUE BQN 61 CONECT F6 1 C12 CONECT C12 4 F6 F4 F5 C11 CONECT F4 1 C12 CONECT F5 1 C12 CONECT C11 3 C12 C9 C13 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 F3 F2 F1 CONECT F3 1 C10 CONECT F2 1 C10 CONECT F1 1 C10 CONECT C13 3 C11 S C26 CONECT S 2 C13 C14 CONECT C14 3 S C19 C15 CONECT C19 3 C14 O3 C18 CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 H20 H20A CONECT C21 3 C20 C25 C22 CONECT C25 3 C21 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N2 H23 CONECT N2 2 C23 C22 CONECT C22 3 C21 N2 H22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C26 3 C13 C27 H26 CONECT C27 3 C26 C8 H27 CONECT C8 3 C9 C27 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 H6 CONECT C1 3 C6 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C5 C2 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 O2 H4 H4A CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H3 H3A CONECT C2 4 N1 C3 H2 H2A CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 END HET BQN 61 HETNAM BQN 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}- HETNAM 2 BQN 2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine FORMUL BQN C27 H22 F6 N2 O3 S1 RESIDUE BR 1 END HET BR 1 HETNAM BR BROMIDE ION FORMUL BR Br1 1- RESIDUE BR0 34 CONECT C 3 O CA OXT CONECT N 3 CA CAQ HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG CAK HB CONECT CG 4 CB CD1 CD2 HG CONECT OAA 2 CAM HOAA CONECT OAC 1 NAT CONECT OAD 1 CAM CONECT OAF 1 NAT CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAP HAH CONECT CAI 3 CAK CD1 HAI CONECT CAK 4 CB CAI HAK HAKA CONECT CAM 3 OAA OAD CAO CONECT CAO 3 CAG CAM CAQ CONECT CAP 3 CAH NAT CD2 CONECT CAQ 3 N CAO CD2 CONECT NAT 3 OAC OAF CAP CONECT CD1 3 CG CAI HD1 CONECT CD2 3 CG CAP CAQ CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HD1 1 CD1 END HET BR0 34 HETNAM BR0 (3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta HETNAM 2 BR0 [c]quinoline-4,6-dicarboxylic acid FORMUL BR0 C14 H12 N2 O6 RESIDUE BR1 52 CONECT C18 3 C19 C17 H1 CONECT C19 3 C18 C20 H2 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H3 H4 BR1 CONECT C22 3 C20 N2 H6 CONECT N2 2 C22 C17 CONECT C17 3 C18 N2 C16 CONECT C16 3 C17 O2 C15 CONECT O2 2 C16 C14 CONECT C15 3 C16 N1 H7 CONECT N1 2 C15 C14 CONECT C14 3 O2 N1 C1 CONECT C1 4 C14 O1 C2 H8 CONECT O1 2 C1 H9 CONECT C2 4 C1 C3 H10 H11 CONECT C3 4 C2 C4 H12 H13 CONECT C4 4 C3 C5 H14 H15 CONECT C5 4 C4 C6 H16 H17 CONECT C6 4 C5 C7 H18 H19 CONECT C7 4 C6 C8 H20 H21 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H22 CONECT C10 3 C9 C11 H23 CONECT C11 3 C10 C12 H24 CONECT C12 3 C11 C13 H25 CONECT C13 3 C8 C12 H26 CONECT H1 1 C18 CONECT H2 1 C19 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H6 1 C22 CONECT H7 1 C15 CONECT H8 1 C1 CONECT H9 1 O1 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C9 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C12 CONECT H26 1 C13 CONECT BR1 1 C21 END HET BR1 52 HETSYN BR1 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one HETSYN 2 BR1 , bound form HETNAM BR1 (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl HETNAM 2 BR1 }-7-phenylheptan-1-ol FORMUL BR1 C22 H25 Br1 N2 O2 RESIDUE BR2 47 CONECT C1 3 C2 O3 N12 CONECT C2 3 C1 C4 C8 CONECT O3 1 C1 CONECT C4 3 C2 C5 F10 CONECT C5 3 C4 C6 N11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 F9 CONECT F9 1 C8 CONECT F10 1 C4 CONECT N11 3 C5 S24 HN11 CONECT N12 3 C1 C13 HN12 CONECT C13 4 N12 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 N21 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C15 N20 O22 CONECT N20 2 C19 N21 CONECT N21 2 C16 N20 CONECT O22 2 C19 C23 CONECT C23 4 O22 H23 H23A H23B CONECT S24 4 N11 C25 O31 O32 CONECT C25 3 S24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 1 S24 CONECT O32 1 S24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H13 1 C13 END HET BR2 47 HETNAM BR2 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridi HETNAM 2 BR2 n-5-yl]-3-[(phenylsulfonyl)amino]benzamide FORMUL BR2 C20 H15 F2 N5 O4 S1 RESIDUE BR3 29 CONECT CA1 3 CB2 CB1 HA1 CONECT CB2 3 CA1 O CG2 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 CZ3 HZ2 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT CZ3 4 CZ2 CE3 HZ31 HZ32 CONECT CE3 4 CZ3 CG2 HE31 HE32 CONECT CG2 3 CB2 CE3 CD CONECT CD 3 CG2 CG1 HD CONECT CG1 3 CD CB1 CH2 CONECT CB1 3 CA1 CG1 HB1 CONECT CH2 4 CG1 HH21 HH22 HH23 CONECT HA1 1 CA1 CONECT HZ2 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HD 1 CD CONECT HB1 1 CB1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HP1 1 P END HET BR3 29 HETNAM BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE FORMUL BR3 C11 H14 O3 P1 1- RESIDUE BR4 62 CONECT C9 4 C8 C10 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H11 CONECT C5 3 C6 C4 H51 CONECT C2 3 C1 C3 H21 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H31 CONECT C13 3 O1 C12 N1 CONECT O1 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT N1 3 C13 C14 HN11 CONECT C23 4 C14 C24 H231 H232 CONECT C14 4 N1 C23 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C22 3 C17 C21 H221 CONECT C19 3 C18 C20 H191 CONECT C21 3 C22 C20 H211 CONECT C20 3 C19 C21 H201 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O2 OT3 CONECT O2 1 C25 CONECT OT3 2 C25 HO31 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H221 1 C22 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO31 1 OT3 END HET BR4 62 HETNAM BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID FORMUL BR4 C25 H33 N1 O3 RESIDUE BR5 18 CONECT CA1 4 CB2 HA11 HA12 HA13 CONECT CB2 4 CA1 O HB21 HB22 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 HZ21 HZ22 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HP1 1 P END HET BR5 18 HETNAM BR5 2-ETHOXYETHYLPHOSPHINATE FORMUL BR5 C4 H10 O3 P1 1- RESIDUE BR6 30 CONECT BR 1 C1 CONECT C1 3 BR C2 C4 CONECT N1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 HN2 HN2A CONECT C3 3 C2 C6 H3 CONECT N3 2 C12 HN3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C3 C5 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 N2 N3 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET BR6 30 HETNAM BR6 (E)-4-((4-bromophenylimino)methyl)benzimidamide FORMUL BR6 C14 H12 Br1 N3 RESIDUE BR8 13 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51C H52C CONECT C6 3 N1 C5 O8 CONECT O8 1 C6 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET BR8 13 HETNAM BR8 BARBITURIC ACID FORMUL BR8 C4 H4 N2 O3 RESIDUE BRA 87 CONECT C40 4 C41 N39 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 N39 H43 H43A CONECT N39 3 C40 C43 C38 CONECT C38 4 N39 C37 H38 H38A CONECT C37 4 C38 C36 H37 H37A CONECT C36 3 C37 O52 N17 CONECT O52 1 C36 CONECT N17 3 C36 C3 HN17 CONECT C3 3 N17 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C10 C5 CONECT C10 3 C6 N19 C9 CONECT N19 3 C10 C28 HN19 CONECT C28 3 N19 C29 C27 CONECT C29 3 C28 C24 H29 CONECT C24 3 C29 C25 H24 CONECT C25 3 C24 N15 C26 CONECT N15 3 C25 C16 C18 CONECT C16 4 N15 H16 H16A H16B CONECT C18 4 N15 H18 H18A H18B CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 C11 C9 CONECT C11 3 C8 C12 H11 CONECT C9 3 C10 C8 C14 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 N21 CONECT N21 3 C12 C44 HN21 CONECT C44 3 N21 O53 C45 CONECT O53 1 C44 CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 N47 H46 H46A CONECT N47 3 C46 C48 C51 CONECT C48 4 N47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 N47 C50 H51 H51A CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN17 1 N17 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN21 1 N21 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET BRA 87 HETSYN BRA N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-di HETSYN 2 BRA yl)bis(3-pyrrolidin-1-ylpropanamide) HETNAM BRA 9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolid HETNAM 2 BRA inopropionamido) acridine FORMUL BRA C35 H43 N7 O2 RESIDUE BRB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT BR4 1 C4 CONECT O1 2 C7 HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET BRB 16 HETNAM BRB PARA-BROMOBENZYL ALCOHOL FORMUL BRB C7 H7 Br1 O1 RESIDUE BRC 38 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 BR1 H121 H122 CONECT BR1 1 C12 CONECT HO2 1 OE2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET BRC 38 HETNAM BRC 12-BROMODODECANOIC ACID FORMUL BRC C12 H23 Br1 O2 RESIDUE BRD 31 CONECT C4 3 N3 C5 HC4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C7 C1' CONECT C7 3 N1 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT O2 1 C2 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' C2' O3' H3'1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H2'1 CONECT O3' 2 C3' H3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C5 3 C4 C6 HC5 CONECT HC4 1 C4 CONECT HN3 1 N3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H2' 1 C2' CONECT H2'1 1 O2' CONECT H3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT HC5 1 C5 END HET BRD 31 HETNAM BRD 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE FORMUL BRD C10 H14 N2 O5 RESIDUE BRE 43 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 N1 C23 CONECT C4 3 C2 C5 C6 CONECT N1 2 C3 C7 CONECT C5 3 C4 O1 O2 CONECT C23 3 C3 C8 C9 CONECT C6 3 C4 C7 C10 CONECT C7 3 N1 C6 C11 CONECT C8 3 C23 C12 H81 CONECT C9 3 C23 C13 H91 CONECT O1 1 C5 CONECT O2 2 C5 HO2 CONECT C10 3 C6 C14 H101 CONECT C11 3 C7 C15 H111 CONECT C12 3 C8 C16 H121 CONECT C13 3 C9 C16 H131 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 H151 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 H181 CONECT C19 3 C17 C22 H191 CONECT C20 3 C18 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C19 C21 H221 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 END HET BRE 43 HETSYN BRE BREQUINAR ANALOG HETNAM BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLI HETNAM 2 BRE C ACID FORMUL BRE C23 H16 F1 N1 O2 RESIDUE BRF 43 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 N1 C23 CONECT C4 3 C2 C5 C6 CONECT N1 2 C3 C7 CONECT C5 3 C4 O1 O2 CONECT C23 3 C3 C8 C9 CONECT C6 3 C4 C7 C10 CONECT C7 3 N1 C6 C11 CONECT C8 3 C23 C12 H8 CONECT C9 3 C23 C13 H9 CONECT O1 1 C5 CONECT O2 2 C5 H2 CONECT C10 3 C6 C14 H10 CONECT C11 3 C7 C15 H11 CONECT C12 3 C8 C16 H12 CONECT C13 3 C9 C16 H13 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 H15 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 F2 CONECT C19 3 C17 C22 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C19 C21 H22 CONECT F2 1 C18 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2 1 O2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BRF 43 HETNAM BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINO HETNAM 2 BRF LINE-4-CARBOXYLIC ACID FORMUL BRF C23 H15 F2 N1 O2 RESIDUE BRG 16 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 BR CONECT BR 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H7 1 N7 END HET BRG 16 HETNAM BRG 8-BROMOGUANINE FORMUL BRG C5 H4 Br1 N5 O1 RESIDUE BRH 20 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 BR1 C6 CONECT BR1 1 C5 CONECT C6 3 C5 O3 N2 CONECT O3 2 C6 H7 CONECT N2 2 C6 O4 CONECT O4 2 C4 N2 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O3 END HET BRH 20 HETSYN BRH BR-HIBO HETNAM BRH (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONI HETNAM 2 BRH C ACID FORMUL BRH C6 H7 Br1 N2 O4 RESIDUE BRI 25 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 H41 H42 H43 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET BRI 25 HETNAM BRI (O4)-METHYL-2-DEOXYFUCOSE FORMUL BRI C7 H14 O4 RESIDUE BRJ 9 CONECT OB1 2 CB1 HB1 CONECT CB1 4 OB1 CB HB11 HB12 CONECT CB 4 CB1 BR1 HB1A HB2 CONECT BR1 1 CB CONECT HB1 1 OB1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB1A 1 CB CONECT HB2 1 CB END HET BRJ 9 HETNAM BRJ 2-BROMOETHANOL FORMUL BRJ C2 H5 Br1 O1 RESIDUE BRK 42 CONECT CAB 4 OAP HAB1 HAB2 HAB3 CONECT OAP 2 CAB CAU CONECT CAU 3 OAP CAJ CAI CONECT CAJ 3 CAU CAL HAJ CONECT CAL 3 CAJ CAW HAL CONECT CAI 3 CAU CAK HAI CONECT CAK 3 CAI CAW HAK CONECT CAW 3 CAL CAK CAR CONECT CAR 3 CAW OAD CAY CONECT OAD 1 CAR CONECT CAY 3 CAR SAQ CAV CONECT SAQ 2 CAY CAX CONECT CAV 3 CAY NAC NAM CONECT NAC 3 CAV HAC1 HAC2 CONECT NAM 3 CAV CAX HAM CONECT CAX 3 SAQ NAM NAN CONECT NAN 2 CAX CAS CONECT CAS 3 NAN CAE CAF CONECT CAE 3 CAS CAG HAE CONECT CAG 3 CAE CAT HAG CONECT CAT 3 CAG OAO CAH CONECT OAO 2 CAT CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT CAH 3 CAT CAF HAH CONECT CAF 3 CAS CAH HAF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAM 1 NAM CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAF 1 CAF END HET BRK 42 HETNAM BRK {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1, HETNAM 2 BRK 3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE FORMUL BRK C18 H17 N3 O3 S1 RESIDUE BRL 44 CONECT S1 2 C2 C5 CONECT O2 1 C2 CONECT O4 1 C4 CONECT O13 2 C10 C14 CONECT N3 3 C2 C4 HN3 CONECT N16 3 C15 C16 C17 CONECT N18 2 C17 C19 CONECT C2 3 S1 O2 N3 CONECT C4 3 O4 N3 C5 CONECT C5 4 S1 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O13 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT C16 4 N16 H161 H162 H163 CONECT C17 3 N16 N18 C22 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BRL 44 HETSYN BRL BRL49653; ROSIGLITAZONE HETNAM BRL 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMI HETNAM 2 BRL NO)ETHOXY]PHENYL]METHYL]-(9CL) FORMUL BRL C18 H19 N3 O3 S1 RESIDUE BRM 8 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO1 CONECT C2 4 C1 BR2 H21 H22 CONECT BR2 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O2 END HET BRM 8 HETNAM BRM 2-BROMOACETYL GROUP FORMUL BRM C2 H3 Br1 O2 RESIDUE BRN 36 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 NA NB CONECT NA 2 C7 HA CONECT NB 3 C7 HB1 HB2 CONECT N1 3 C1 N HN1 CONECT N 2 N1 N1' CONECT N1' 2 N C1' CONECT C1' 3 N1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' NA' NB' CONECT NA' 2 C7' HA' CONECT NB' 3 C7' HB'1 HB'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 NA CONECT HB1 1 NB CONECT HB2 1 NB CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HA' 1 NA' CONECT HB'1 1 NB' CONECT HB'2 1 NB' END HET BRN 36 HETSYN BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZIN HETSYN 2 BRN E HETNAM BRN BERENIL FORMUL BRN C14 H15 N7 RESIDUE BRO 1 END HET BRO 1 HETNAM BRO BROMO GROUP FORMUL BRO Br1 RESIDUE BRP 10 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C3 BR CONECT C3 4 C2 O H31 H32 CONECT BR 1 C2 CONECT O 2 C3 H CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 O END HET BRP 10 HETNAM BRP 2-BROMO-2-PROPENE-1-OL FORMUL BRP C3 H5 Br1 O1 RESIDUE BRQ 35 CONECT CAL 3 CAS CAT HAL CONECT CAS 3 CAL CL CAF CONECT CL 1 CAS CONECT CAF 3 CAS CAE HAF CONECT CAE 3 CAF CAI HAE CONECT CAI 3 CAE CAT HAI CONECT CAT 3 CAL CAI NAN CONECT NAN 3 CAT CAV HAN CONECT CAV 3 NAN SAO NAM CONECT SAO 2 CAV CAW CONECT NAM 3 CAV CAR HAM CONECT CAR 3 NAM NAA CAW CONECT NAA 3 CAR H1 H2 CONECT CAW 3 SAO CAR CAP CONECT CAP 3 CAW OAB CAU CONECT OAB 1 CAP CONECT CAU 3 CAP CAJ CAK CONECT CAJ 3 CAU CAG HAJ CONECT CAG 3 CAJ CAQ HAG CONECT CAQ 3 CAG F CAH CONECT F 1 CAQ CONECT CAH 3 CAQ CAK HAH CONECT CAK 3 CAU CAH HAK CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT H1 1 NAA CONECT H2 1 NAA CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAN 1 NAN END HET BRQ 35 HETNAM BRQ {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOR HETNAM 2 BRQ OPHENYL)METHANONE FORMUL BRQ C16 H12 Cl1 F1 N3 O1 S1 1+ RESIDUE BRR 28 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C11 C5 H6 CONECT C11 3 C6 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT C5 4 C6 N3 H51 H52 CONECT N3 3 C5 C2 O4 CONECT C2 3 N3 O1 H2 CONECT O1 1 C2 CONECT O4 2 N3 HO4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H13 1 O13 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2 1 C2 CONECT HO4 1 O4 END HET BRR 28 HETNAM BRR (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID FORMUL BRR C8 H15 N1 O4 RESIDUE BRS 33 CONECT N1 3 O2 O3 C12 CONECT O2 1 N1 CONECT O3 1 N1 CONECT N4 3 O5 O6 C8 CONECT O5 1 N4 CONECT O6 1 N4 CONECT C7 3 C8 C12 HC7 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 O13 CONECT C12 3 N1 C7 C11 CONECT O13 2 C11 HO13 CONECT C14 3 C15 C19 HC14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 CL20 CONECT C19 3 C14 C18 HC19 CONECT CL20 1 C18 CONECT C21 4 C10 C15 C22 HC21 CONECT C22 4 C21 H221 H222 H223 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HO13 1 O13 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT HC21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET BRS 33 HETSYN BRS DNP-19 HETNAM BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL FORMUL BRS C14 H11 Cl1 N2 O5 RESIDUE BRT 15 CONECT C2 3 N3 C1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 BR C6 CONECT BR 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 O9 N8 CONECT O9 1 C7 CONECT N8 3 C7 H8N1 H8N2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8N1 1 N8 CONECT H8N2 1 N8 END HET BRT 15 HETNAM BRT 5-BROMONICOTINAMIDE FORMUL BRT C6 H5 Br1 N2 O1 RESIDUE BRU 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT BR 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET BRU 33 HETNAM BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BRU C9 H12 Br1 N2 O8 P1 RESIDUE BRV 20 CONECT C10 3 C3 O11 O12 CONECT C7 3 C1 O8 O9 CONECT C5 3 C4 N13 C6 CONECT C4 3 C5 C3 BR2 CONECT C3 3 C10 C4 C2 CONECT C2 3 C3 BR1 C1 CONECT N13 3 C5 HN13 HN1A CONECT BR1 1 C2 CONECT BR2 1 C4 CONECT BR3 1 C6 CONECT C1 3 C7 C2 C6 CONECT C6 3 C5 BR3 C1 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HO8 1 O8 CONECT HO12 1 O12 END HET BRV 20 HETSYN BRV 5-Amino-2,4,6-tribromoisophthalic acid HETNAM BRV 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid FORMUL BRV C8 H4 Br3 N1 O4 RESIDUE BRW 32 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 N24 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 BR21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT N24 2 C2 O39 CONECT O39 2 N24 H39 CONECT BR21 1 C20 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H39 1 O39 END HET BRW 32 HETSYN BRW (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME HETNAM BRW 6-BROMOINDIRUBIN-3'-OXIME FORMUL BRW C16 H10 Br1 N3 O2 RESIDUE BRX 32 CONECT O2 1 C2 CONECT C2 3 O2 N2 C1 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41C H42C CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N9 C8 CONECT N9 3 C9 O9B O9A CONECT O9B 1 N9 CONECT O9A 1 N9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT C1 4 C2 BR1 BR2 H1 CONECT BR1 1 C1 CONECT BR2 1 C1 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H4 1 O4 CONECT HA 1 O5 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 END HET BRX 32 HETNAM BRX BROMAMPHENICOL FORMUL BRX C11 H12 Br2 N2 O5 RESIDUE BRY 30 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 O1 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 BR1 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT O1 1 C2 CONECT BR1 1 C21 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET BRY 30 HETNAM BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIAT HETNAM 2 BRY E FORMUL BRY C16 H9 Br1 N2 O2 RESIDUE BRZ 45 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 O7 C9 O14 CONECT C9 3 C8 C10 C15 CONECT C10 3 C1 C9 HC10 CONECT O11 2 C4 C12 CONECT C12 4 O11 C13 C20 HC12 CONECT C13 4 C3 C12 HC11 HC1A CONECT O14 1 C8 CONECT C15 4 C9 C16 C17 C18 CONECT C16 4 C15 HC61 HC62 HC63 CONECT C17 4 C15 HC71 HC72 HC73 CONECT C18 3 C15 C19 HC18 CONECT C19 3 C18 HC91 HC92 CONECT C20 4 C12 O21 C22 C23 CONECT O21 2 C20 HO21 CONECT C22 4 C20 HC21 HC22 HC23 CONECT C23 4 C20 HC31 HC32 HC33 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC10 1 C10 CONECT HC12 1 C12 CONECT HC11 1 C13 CONECT HC1A 1 C13 CONECT HC61 1 C16 CONECT HC62 1 C16 CONECT HC63 1 C16 CONECT HC71 1 C17 CONECT HC72 1 C17 CONECT HC73 1 C17 CONECT HC18 1 C18 CONECT HC91 1 C19 CONECT HC92 1 C19 CONECT HO21 1 O21 CONECT HC21 1 C22 CONECT HC22 1 C22 CONECT HC23 1 C22 CONECT HC31 1 C23 CONECT HC32 1 C23 CONECT HC33 1 C23 END HET BRZ 45 HETNAM BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-D HETNAM 2 BRZ IHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE FORMUL BRZ C19 H22 O4 RESIDUE BS1 56 CONECT C17 4 N1 H171 H172 H173 CONECT N1 4 C17 C16 C3 C2 CONECT C16 4 N1 H161 H162 H163 CONECT C3 4 N1 C12 C8 H3 CONECT C12 4 C3 C13 H121 H122 CONECT C13 4 C12 C2 H131 H132 CONECT C2 4 N1 C13 C7 H2 CONECT C8 4 C3 C6 H81C H82C CONECT C6 4 C8 C7 O1 H6 CONECT C7 4 C2 C6 H71C H72C CONECT O1 2 C6 C1 CONECT C1 4 O1 C5 C4 H1 CONECT C5 3 C1 C19 C9 CONECT C19 3 C5 C23 H19 CONECT C23 3 C19 C26 H23 CONECT C26 3 C23 C21 H26 CONECT C21 3 C26 C9 H21 CONECT C9 3 C5 C21 C15 CONECT C15 4 C9 C14 H151 H152 CONECT C14 4 C15 C10 H141 H142 CONECT C10 3 C14 C22 C4 CONECT C22 3 C10 C25 H22 CONECT C25 3 C22 C24 H25 CONECT C24 3 C25 C18 H24 CONECT C18 3 C24 C4 H18 CONECT C4 3 C1 C10 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H18 1 C18 END HET BS1 56 HETNAM BS1 (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YL HETNAM 2 BS1 OXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE FORMUL BS1 C24 H30 N1 O1 1+ RESIDUE BS2 63 CONECT CAY 3 CAL CAW CBD CONECT CAL 3 CAY CAF HAL CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAJ HAD CONECT CAJ 3 CAD CAW HAJ CONECT CAW 3 CAY CAJ CAN CONECT CAN 4 CAW CAO HAN1 HAN2 CONECT CAO 4 CAN CAX HAO1 HAO2 CONECT CAX 3 CAO CAK CAZ CONECT CAK 3 CAX CAE HAK CONECT CAE 3 CAK CAG HAE CONECT CAG 3 CAE CAM HAG CONECT CAM 3 CAG CAZ HAM CONECT CAZ 3 CAX CAM CBD CONECT CBD 4 CAY CAZ OAU HBD CONECT OAU 2 CBD CBA CONECT CBA 4 OAU CAT CAS HBA CONECT CAT 4 CBA CBC HAT1 HAT2 CONECT CAS 4 CBA CBB HAS1 HAS2 CONECT CBB 4 CAS CAP NBE HBB CONECT CAP 4 CBB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBC HAQ1 HAQ2 CONECT CBC 4 CAT CAQ NBE HBC CONECT NBE 4 CBB CBC CAR HBE CONECT CAR 4 NBE CAV HAR1 HAR2 CONECT CAV 3 CAR CAH CAI CONECT CAH 3 CAV CAB HAH CONECT CAB 3 CAH CAA HAB CONECT CAA 3 CAB CAC HAA CONECT CAC 3 CAA CAI HAC CONECT CAI 3 CAV CAC HAI CONECT HAL 1 CAL CONECT HBD 1 CBD CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAJ 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK 1 CAK CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HBA 1 CBA CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HBE 1 NBE END HET BS2 63 HETNAM BS2 (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A, HETNAM 2 BS2 D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE FORMUL BS2 C29 H32 N1 O1 1+ RESIDUE BS3 1 END HET BS3 1 HETNAM BS3 Bismuth(III) ION FORMUL BS3 Bi1 3+ RESIDUE BS4 31 CONECT NAA 3 CAP HNAA HNAB CONECT OAB 1 CAO CONECT OAC 1 SAS CONECT OAD 1 SAS CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAL CAP HAJ CONECT CAK 3 CAM CAP HAK CONECT CAL 3 CAJ CAR HAL CONECT CAM 3 CAK CAR HAM CONECT NAN 3 CAO SAS HNAN CONECT CAO 3 OAB NAN CAQ CONECT CAP 3 NAA CAJ CAK CONECT CAQ 3 CAH CAI CAO CONECT CAR 3 CAL CAM SAS CONECT SAS 4 OAC OAD NAN CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAN 1 NAN END HET BS4 31 HETNAM BS4 N-[(4-aminophenyl)sulfonyl]benzamide FORMUL BS4 C13 H12 N2 O3 S1 RESIDUE BS5 67 CONECT S 4 N5' NBB OP1 OP2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N1B 3 C3B C5B HN1B CONECT S1B 2 C2B C6B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2B 4 S1B C4B C7B H2B CONECT N2B 3 C3B C4B HN2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3B 3 N1B N2B O3B CONECT O3B 1 C3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4B 4 C2B N2B C5B H4B CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT C5B 4 N1B C4B C6B H5B CONECT C6B 4 S1B C5B H6B H6BA CONECT C7B 4 C2B C8B H7B H7BA CONECT C8B 4 C7B C9B H8B H8BA CONECT C9B 4 C8B CAB H9B H9BA CONECT CAB 4 C9B CBB HAB HABA CONECT CBB 3 CAB NBB OCB CONECT NBB 3 S CBB HNBB CONECT OCB 1 CBB CONECT OP1 1 S CONECT OP2 1 S CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN1B 1 N1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HN2B 1 N2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H7B 1 C7B CONECT H7BA 1 C7B CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HNBB 1 NBB END HET BS5 67 HETNAM BS5 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno HETNAM 2 BS5 [3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosin HETNAM 3 BS5 e FORMUL BS5 C20 H29 N9 O7 S2 RESIDUE BSA 26 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S8 C10 H71 H72 CONECT S8 4 C7 O11 O12 O15 CONECT N9 3 C10 C13 HN9 CONECT C10 4 C7 N9 H101 H102 CONECT O11 2 S8 H11 CONECT O12 1 S8 CONECT C13 3 C1 N9 O14 CONECT O14 1 C13 CONECT O15 1 S8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 O11 END HET BSA 26 HETNAM BSA 2-(BENZOYLAMINO)ETHANESULFONIC ACID FORMUL BSA C9 H11 N1 O4 S1 RESIDUE BSB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 H20C CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H20C 1 C20 END HET BSB 34 HETNAM BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE FORMUL BSB C14 H14 N2 O3 S1 RESIDUE BSC 34 CONECT CAB 4 CAC HAB1 HAB2 HAB3 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD SAF HAE1 HAE2 CONECT NAA 3 SAF HAA1 HAA2 CONECT OAG 1 SAF CONECT CAH 4 SAF CB HAH1 HAH2 CONECT CB 4 CAH CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA HN1 HN2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HSAF 1 SAF CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET BSC 34 HETSYN BSC L-BUTHIONINE-[S,R]-SULFOXIMINE HETNAM BSC (S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFINYL)BUTANOIC ACID FORMUL BSC C8 H20 N2 O3 S1 RESIDUE BSD 89 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 N21 H17 CONECT C18 4 C17 H181 H182 H183 CONECT N21 3 C17 C21 H21 CONECT C21 3 N21 O21 C23 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N22 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C22 CONECT C28 3 C23 C27 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 H291 H292 H293 CONECT S2 4 N22 O23 O24 C20 CONECT O23 1 S2 CONECT O24 1 S2 CONECT C20 4 S2 H201 H202 H203 CONECT C22 3 C27 O22 N3 CONECT O22 1 C22 CONECT N3 3 C22 C31 H3 CONECT C31 4 N3 C32 C39 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C39 4 C31 O3 C30 H39 CONECT O3 2 C39 HA CONECT C30 4 C39 N4 H301 H302 CONECT N4 3 C30 C41 H4 CONECT C41 4 N4 C42 H411 H412 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 O4 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT O4 2 C44 C48 CONECT C48 4 O4 H481 H482 H483 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H21 1 N21 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 N3 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H39 1 C39 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HA 1 O3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H4 1 N4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET BSD 89 HETNAM BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino HETNAM 2 BSD ]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phe HETNAM 3 BSD nylethyl]benzene-1,3-dicarboxamide FORMUL BSD C36 H42 N4 O6 S1 RESIDUE BSE 17 CONECT N 3 CC H H2 CONECT CC 4 N CA HC1 HC2 CONECT CA 4 CC C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET BSE 17 HETNAM BSE BETA-3-SERINE FORMUL BSE C4 H9 N1 O3 RESIDUE BSF 27 CONECT OAA 1 SAP CONECT OAB 1 SAP CONECT OAC 2 BOR H11 CONECT OAD 2 BOR H12 CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAJ HAH CONECT CAI 3 CAG CAN HAI CONECT CAJ 3 CAH CAN HAJ CONECT CAK 4 NAM BOR HAK HAKA CONECT CAL 4 CAN SAP HAL HALA CONECT NAM 3 CAK SAP HNAM CONECT CAN 3 CAI CAJ CAL CONECT SAP 4 OAA OAB CAL NAM CONECT BOR 3 OAC OAD CAK CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT H11 1 OAC CONECT H12 1 OAD END HET BSF 27 HETNAM BSF {[(benzylsulfonyl)amino]methyl}boronic acid FORMUL BSF C8 H12 B1 N1 O4 S1 RESIDUE BSG 30 CONECT OAA 2 CAO H10 CONECT OAB 1 SAS CONECT OAC 1 SAS CONECT OAD 1 CAO CONECT OAE 2 BOR H11 CONECT OAF 2 BOR H12 CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAK CAP HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 3 CAI CAQ HAK CONECT CAL 4 NAN BOR HAL HALA CONECT CAM 4 CAP SAS HAM HAMA CONECT NAN 3 CAL SAS HNAN CONECT CAO 3 OAA OAD CAQ CONECT CAP 3 CAH CAI CAM CONECT CAQ 3 CAJ CAK CAO CONECT SAS 4 OAB OAC CAM NAN CONECT BOR 3 OAE OAF CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT H10 1 OAA CONECT H11 1 OAE CONECT H12 1 OAF END HET BSG 30 HETNAM BSG 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic HETNAM 2 BSG acid FORMUL BSG C9 H12 B1 N1 O6 S1 RESIDUE BSH 43 CONECT OAA 2 CAT H16 CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT OAD 1 CAT CONECT OAE 2 BOR H17 CONECT OAF 2 BOR H18 CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAL HAI CONECT CAJ 3 CAH CAM HAJ CONECT CAK 3 CAN CAO HAK CONECT CAL 3 CAI CAU HAL CONECT CAM 3 CAJ CAU HAM CONECT CAN 3 CAK CAV HAN CONECT CAO 3 CAK CAW HAO CONECT CAP 3 CAV CAW HAP CONECT CAQ 4 CAV CAX HAQ HAQA CONECT CAR 4 CAU SAZ HAR HARA CONECT NAS 3 CAX SAZ HNAS CONECT CAT 3 OAA OAD CAW CONECT CAU 3 CAL CAM CAR CONECT CAV 3 CAN CAP CAQ CONECT CAW 3 CAO CAP CAT CONECT CAX 4 CAQ NAS BOR HAX CONECT SAZ 4 OAB OAC CAR NAS CONECT BOR 3 OAE OAF CAX CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HAX 1 CAX CONECT H16 1 OAA CONECT H17 1 OAE CONECT H18 1 OAF END HET BSH 43 HETNAM BSH 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)e HETNAM 2 BSH thyl]benzoic acid FORMUL BSH C16 H18 B1 N1 O6 S1 RESIDUE BSI 47 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C7 C4 CONECT C7 4 C3 N8 HC71 HC72 CONECT C9 4 C10 N8 C43 HC9 CONECT C10 4 C9 C4 HC01 HC02 CONECT C16 3 C21 S15 C17 CONECT C19 3 C20 C22 C18 CONECT C20 3 C19 C21 HC20 CONECT C21 3 C16 C20 HC21 CONECT C22 3 C19 C27 C23 CONECT C24 3 C23 C25 HC24 CONECT C27 3 C22 C26 HC27 CONECT O28 1 S15 CONECT C4 3 C3 C10 C5 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N8 3 C7 C9 S15 CONECT S15 4 C16 O28 N8 O29 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C19 C17 HC18 CONECT C23 3 C22 C24 HC23 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C27 C25 HC26 CONECT O29 1 S15 CONECT C43 3 C9 O45 O46 CONECT O45 1 C43 CONECT O46 2 C43 HO46 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC02 1 C10 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC24 1 C24 CONECT HC27 1 C27 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HO46 1 O46 END HET BSI 47 HETNAM BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HETNAM 2 BSI -3-CARBOXYLIC ACID FORMUL BSI C22 H19 N1 O4 S1 RESIDUE BSJ 136 CONECT O56 2 C66 H56 CONECT C66 4 O56 C65 C61 H66 CONECT C65 4 C66 O55 C64 H65 CONECT O55 2 C65 H55 CONECT C64 4 C65 N53 C63 H64 CONECT N53 3 C64 H531 H532 CONECT C63 4 C64 C62 H631 H632 CONECT C62 4 C63 N52 C61 H62 CONECT N52 3 C62 H521 H522 CONECT C61 4 C66 C62 O54 H61 CONECT O54 2 C61 C60 CONECT C60 4 O54 O53 C55 H60 CONECT O53 2 C60 C59 CONECT C55 4 C60 N50 C56 HA CONECT N50 3 C55 H501 H502 CONECT C56 4 C55 O51 C57 HB CONECT O51 2 C56 H51 CONECT C57 4 C56 O52 C59 H57 CONECT O52 2 C57 H52 CONECT C59 4 O53 C57 C58 H59 CONECT C58 4 C59 N51 H581 H582 CONECT N51 3 C58 C54 HC CONECT C54 3 N51 O57 C53 CONECT O57 1 C54 CONECT C53 4 C54 C52 HA1 HB2 CONECT C52 4 C53 S1 HB1 HC2 CONECT S1 2 C52 C51 CONECT C51 4 S1 C50 H511 H512 CONECT C50 3 C51 N49 H50 CONECT N49 2 C50 C49 CONECT C49 3 N49 O49 C48 CONECT O49 1 C49 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 N46 H471 H472 CONECT N46 3 C47 C46 H46 CONECT C46 3 N46 O46 C45 CONECT O46 1 C46 CONECT C45 4 C46 O45 C42 H45 CONECT O45 2 C45 HD CONECT C42 4 C45 C43 C44 C41 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C41 4 C42 O33 H411 H412 CONECT O33 2 C41 P3 CONECT P3 4 O33 O31 O32 O24 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O24 2 P3 P2 CONECT P2 4 O24 O22 O23 O21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT O21 2 P2 C15 CONECT C15 4 O21 C14 H151 H152 CONECT C14 4 C15 O17 C13 H14 CONECT O17 2 C14 C11 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 P1 CONECT P1 4 O13 O16 O14 O15 CONECT O16 2 P1 H16 CONECT O14 2 P1 HE CONECT O15 1 P1 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HF CONECT C11 4 O17 C12 N1 H11 CONECT N1 3 C11 C1 C5 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C5 C3 CONECT C5 3 N1 C2 N5 CONECT N5 2 C5 C4 CONECT C4 3 N5 N4 H4 CONECT N4 2 C4 C3 CONECT C3 3 C2 N4 N3 CONECT N3 3 C3 H3N1 H3N2 CONECT H56 1 O56 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H61 1 C61 CONECT H55 1 O55 CONECT H64 1 C64 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H62 1 C62 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H60 1 C60 CONECT HA 1 C55 CONECT H59 1 C59 CONECT H501 1 N50 CONECT H502 1 N50 CONECT HB 1 C56 CONECT H51 1 O51 CONECT H57 1 C57 CONECT H52 1 O52 CONECT H581 1 C58 CONECT H582 1 C58 CONECT HC 1 N51 CONECT HA1 1 C53 CONECT HB2 1 C53 CONECT HB1 1 C52 CONECT HC2 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H50 1 C50 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H46 1 N46 CONECT H45 1 C45 CONECT HD 1 O45 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H411 1 C41 CONECT H412 1 C41 xxCONECT H32 1 O32 xxCONECT H23 1 O23 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 xxCONECT H16 1 O16 CONECT HE 1 O14 CONECT HF 1 O12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET BSJ 136 HETNAM BSJ (3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6 HETNAM 2 BSJ S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydro HETNAM 3 BSJ xytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8, HETNAM 4 BSJ 15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R, HETNAM 5 BSJ 3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosph HETNAM 6 BSJ onooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphospha HETNAM 7 BSJ te FORMUL BSJ C36 H62 N11 O23 P3 S1 RESIDUE BSM 45 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET BSM 45 HETNAM BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 BSM ENYL)-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL BSM C19 H18 Cl1 N3 O4 RESIDUE BSO 33 CONECT C11 3 O11 O12 C10 CONECT O11 2 C11 H11 CONECT O12 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C8 C2 H7C1 H7C2 CONECT C2 4 C7 S1 C4 H2 CONECT S1 3 C2 C6 O10 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 H1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HA CONECT C4 4 C2 C5 N2 H4 CONECT O10 1 S1 CONECT H11 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H1 1 N1 CONECT HA 1 N2 CONECT H4 1 C4 END HET BSO 33 HETSYN BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D] HETSYN 2 BSO IMIDAZOL-4-YL]PENTANOIC ACID HETNAM BSO BIOTIN-D-SULFOXIDE FORMUL BSO C10 H16 N2 O4 S1 RESIDUE BSP 44 CONECT C5 3 C4 C6 BR5 CONECT C4 3 C5 C3 BR4 CONECT C3 3 C4 C8 C2 CONECT C8 3 C3 C7 C9 CONECT C7 3 C8 C6 BR7 CONECT C6 3 C5 C7 BR6 CONECT BR6 1 C6 CONECT BR7 1 C7 CONECT BR5 1 C5 CONECT BR4 1 C4 CONECT C9 3 C8 O1 O9 CONECT O1 2 C9 C2 CONECT O9 1 C9 CONECT C2 4 C3 O1 C1' C1B CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' S1' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' H4' CONECT S1' 4 C3' OS1 OS2 OS3 CONECT OS1 1 S1' CONECT OS2 1 S1' CONECT OS3 1 S1' CONECT C1B 3 C2 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B S1B CONECT C4B 3 C3B C5B O4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT O4B 2 C4B H4B CONECT S1B 4 C3B OSA OSB OSC CONECT OSA 1 S1B CONECT OSB 1 S1B CONECT OSC 1 S1B CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H4' 1 O4' CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4B 1 O4B END HET BSP 44 HETSYN BSP BROMOSULFALEIN HETNAM BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDE HETNAM 2 BSP NE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION FORMUL BSP C20 H8 Br4 O10 S2 2- RESIDUE BST 59 CONECT O4 2 C6' HO4 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 N4 O6 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N6 H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 HN91 HN92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 H14 CONECT N15 3 C14 H151 H152 CONECT N4 3 C4 HN41 HN42 CONECT O6 2 C4 HO6 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 END HET BST 59 HETSYN BST TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S HETNAM BST 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-Y HETNAM 2 BST L)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3 HETNAM 3 BST ,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL BST C17 H28 N8 O6 RESIDUE BSU 28 CONECT N7 3 C8 C5 H22 CONECT C8 3 N7 N9 O11 CONECT N9 3 C8 C10 H23 CONECT O11 1 C8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H41 CONECT C3 3 C4 C2 H31 CONECT C2 3 C3 C1 H21 CONECT C1 3 C2 C6 H11 CONECT C6 3 C5 C1 H61 CONECT C10 3 N9 C16 C12 CONECT C16 3 C10 C15 H161 CONECT C15 3 C16 C14 H151 CONECT C14 3 C15 C13 H141 CONECT C13 3 C14 C12 H131 CONECT C12 3 C10 C13 H121 CONECT H22 1 N7 CONECT H23 1 N9 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H21 1 C2 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H161 1 C16 CONECT H151 1 C15 CONECT H141 1 C14 CONECT H131 1 C13 CONECT H121 1 C12 END HET BSU 28 HETSYN BSU DIPHENYLCARBAMIDE HETNAM BSU 1,3-DIPHENYLUREA FORMUL BSU C13 H12 N2 O1 RESIDUE BSZ 20 CONECT S 4 CG OB1 OB2 OXT CONECT CL 1 CE2 CONECT CG 3 S CD1 CD2 CONECT CH 4 OH HH HHA HHB CONECT OH 2 CH CZ CONECT CZ 3 OH CE1 CE2 CONECT OB1 1 S CONECT OB2 1 S CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CL CZ CD2 CONECT OXT 2 S HXT CONECT HH 1 CH CONECT HHA 1 CH CONECT HHB 1 CH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET BSZ 20 HETNAM BSZ 3-chloro-4-methoxybenzenesulfonic acid FORMUL BSZ C7 H7 Cl1 O4 S1 RESIDUE BT1 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 3 C9 C13 O1 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 N1 H15 CONECT N1 2 C15 C19 CONECT C19 3 N1 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BT1 74 HETNAM BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPH HETNAM 2 BT1 EN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANON HETNAM 3 BT1 E FORMUL BT1 C32 H35 N3 O3 S1 RESIDUE BT2 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 H32 CONECT C19 3 C32 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BT2 76 HETNAM BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID HETNAM 2 BT2 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE FORMUL BT2 C33 H38 N2 O2 S1 RESIDUE BT3 76 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 N1 O2 CONECT N1 2 C16 C20 CONECT C20 3 C10 N1 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 H32 CONECT C19 3 C32 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HO1 1 O1 END HET BT3 76 HETNAM BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID HETNAM 2 BT3 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL FORMUL BT3 C32 H37 N3 O3 S1 RESIDUE BT5 66 CONECT CBB 3 OBB OCB CAB CONECT OBB 2 CBB P CONECT OCB 1 CBB CONECT CAB 4 CBB C9B H101 H102 CONECT C9B 4 CAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C2B H7B1 H7B2 CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B H6B1 H6B2 CONECT C5B 4 C6B N1B C4B H5B CONECT N1B 3 C5B C3B H1B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B C4B H4 CONECT C4B 4 C2B C5B N2B H4B CONECT P 4 OBB OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H101 1 CAB CONECT H102 1 CAB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H4 1 N2B CONECT H4B 1 C4B xxCONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET BT5 66 HETNAM BT5 BIOTINYL-5-AMP FORMUL BT5 C20 H28 N7 O9 P1 S1 RESIDUE BT6 13 CONECT S1 2 C1 HS1 CONECT C1 3 S1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT HS1 1 S1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET BT6 13 HETNAM BT6 benzenethiol FORMUL BT6 C6 H6 S1 RESIDUE BT8 54 CONECT C10 4 C09 C11 H10 H10A CONECT C13 4 N08 C12 H13 H13A CONECT C15 4 C14 O16 H15 H15A CONECT C17 3 C22 O16 C18 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H22 CONECT C28 4 C27 H28 H28A H28B CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 N07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 N08 CONECT N06 2 C05 N07 CONECT N07 2 C02 N06 CONECT N08 3 C13 C05 C09 CONECT C09 4 C10 N08 H09 H09A CONECT C11 4 C10 C12 C14 H11 CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C15 C11 H14 H14A CONECT O16 2 C15 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O23 2 C21 N24 CONECT N24 2 O23 C25 CONECT C25 3 C20 N24 O26 CONECT O26 2 C25 C27 CONECT C27 4 C28 O26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H27A 1 C27 END HET BT8 54 HETSYN BT8 BTA798 HETNAM BT8 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl HETNAM 2 BT8 ]ethoxy}-1,2-benzoxazole FORMUL BT8 C21 H26 N4 O3 RESIDUE BT9 30 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C14 CONECT N07 3 C04 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H8 CONECT C13 3 C08 C12 H9 CONECT C14 3 C06 O15 O16 CONECT O15 2 C14 H10 CONECT O16 1 C14 CONECT C17 4 C11 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 O15 END HET BT9 30 HETNAM BT9 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid FORMUL BT9 C14 H10 F3 N1 O2 RESIDUE BTA 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET BTA 19 HETNAM BTA 4-DEMETHYL-LEUCINE FORMUL BTA C5 H11 N1 O2 RESIDUE BTB 33 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 C4 N CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 C2 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT N 3 C2 C5 C7 CONECT C5 4 N C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET BTB 33 HETSYN BTB BIS-TRIS BUFFER HETNAM BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 BTB -1,3-DIOL FORMUL BTB C8 H19 N1 O5 RESIDUE BTC 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET BTC 14 HETSYN BTC BIS-TRIS BUFFER HETNAM BTC CYSTEINE FORMUL BTC C3 H7 N1 O2 S1 RESIDUE BTD 35 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C55 CONECT C55 3 C5 C44 S11 CONECT C44 3 C55 C33 H44 CONECT C33 3 C44 C22 H33 CONECT C22 3 C33 S11 BR CONECT S11 2 C55 C22 CONECT BR 1 C22 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H44 1 C44 CONECT H33 1 C33 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET BTD 35 HETNAM BTD 5-BROMOTHIENYLDEOXYURIDINE FORMUL BTD C13 H13 Br1 N2 O5 S1 RESIDUE BTE 15 CONECT N10 3 C1 H1 H2 CONECT C1 3 N10 C6 C2 CONECT C6 3 C1 C5 H3 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 N9 C2 CONECT N9 2 C3 S8 CONECT S8 2 N9 N7 CONECT N7 2 S8 C2 CONECT C2 3 C1 C3 N7 CONECT H1 1 N10 CONECT H2 1 N10 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 END HET BTE 15 HETNAM BTE 2,1,3-benzothiadiazol-4-amine FORMUL BTE C6 H5 N3 S1 RESIDUE BTF 66 CONECT C1 3 C2 C5 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 C4 FE1 CONECT C4 3 N1 C5 C9 CONECT C5 3 C1 C4 H4 CONECT C6 3 C7 C10 H5 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 N2 CONECT N2 3 C9 C10 FE1 CONECT C10 3 C6 N2 H7 CONECT N3 1 C11 CONECT C11 2 FE1 N3 CONECT N4 1 C12 CONECT C12 2 FE1 N4 CONECT N5 1 C13 CONECT C13 2 FE1 N5 CONECT N6 1 C14 CONECT C14 2 FE1 N6 CONECT C15 4 C7 N7 H24 H25 CONECT C16 4 C17 C19 H26 H27 CONECT C17 4 C16 C18 H28 H29 CONECT C18 3 C17 N7 O1 CONECT C19 4 C16 C20 H30 H31 CONECT C20 4 C19 C21 H32 H33 CONECT C21 4 C20 C23 S1 H34 CONECT C22 4 C24 S1 H35 H36 CONECT C23 4 C21 C24 N9 H37 CONECT C24 4 C22 C23 N8 H38 CONECT C25 3 O2 N8 N9 CONECT N7 3 C15 C18 H39 CONECT O1 1 C18 CONECT O2 1 C25 CONECT N8 3 C24 C25 H40 CONECT N9 3 C23 C25 H41 CONECT S1 2 C21 C22 CONECT C26 4 C1 H251 H261 H271 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C20 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C24 CONECT H39 1 N7 CONECT H40 1 N8 CONECT H41 1 N9 CONECT H251 1 C26 CONECT H261 1 C26 CONECT H271 1 C26 END HET BTF 66 HETNAM BTF iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imi HETNAM 2 BTF dazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl HETNAM 3 BTF -4-ylmethyl)-amide FORMUL BTF C26 H27 Fe1 N9 O2 S1 RESIDUE BTH 72 CONECT O40 1 C25 CONECT C25 3 O40 N4 C24 CONECT N4 3 C25 C33 HN4 CONECT C33 4 N4 C34 C35 H33 CONECT C34 3 C33 O39 C31 CONECT O39 1 C34 CONECT C31 4 C34 H311 H312 H313 CONECT C35 4 C33 C15 H351 H352 CONECT C15 3 C35 O37 O36 CONECT O37 1 C15 CONECT O36 2 C15 H36 CONECT C24 4 C25 C26 C23 H24 CONECT C26 3 C24 S41 C27 CONECT S41 2 C26 C14 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C14 H28 CONECT C14 3 S41 C28 H14 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C9 H221 H222 CONECT C9 4 C22 C10 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT N3 3 C10 C17 HN3 CONECT C17 3 N3 O38 C30 CONECT O38 1 C17 CONECT C30 3 C17 C32 C13 CONECT C32 3 C30 C19 H32 CONECT C19 3 C32 C11 H19 CONECT C13 3 C30 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C19 C12 N2 CONECT N2 3 C11 C20 HN2 CONECT C20 3 N2 N1 C16 CONECT N1 2 C20 C21 CONECT C16 3 C20 N5 H16 CONECT N5 2 C16 C29 CONECT C29 3 N5 C21 C7 CONECT C21 3 N1 C29 C6 CONECT C7 3 C29 C8 H7 CONECT C8 3 C7 C18 H8 CONECT C18 3 C8 C6 H18 CONECT C6 3 C21 C18 H6 CONECT HN4 1 N4 CONECT H33 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H6 1 C6 END HET BTH 72 HETNAM BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-TH HETNAM 2 BTH IOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID FORMUL BTH C30 H31 N5 O5 S1 RESIDUE BTI 31 CONECT C11 3 O11 C10 H11 CONECT O11 1 C11 CONECT C10 4 C11 C9 H102 H103 CONECT C9 4 C10 C8 H92 H93 CONECT C8 4 C9 C7 H82 H83 CONECT C7 4 C8 C2 H72 H73 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H62 H63 CONECT C5 4 C6 N3 C4 H5 CONECT N3 3 C5 C3 HN3 CONECT C3 3 N3 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT H11 1 C11 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTI 31 HETNAM BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTAN HETNAM 2 BTI AL FORMUL BTI C10 H16 N2 O2 S1 RESIDUE BTJ 139 CONECT C1 4 C2 H1 H1A H31 CONECT N1 3 C3 C4 HN1 CONECT O1 1 C3 CONECT C2 4 C1 C3 N5 H56 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C5 C6 CONECT C3 3 N1 O1 C2 CONECT O3 2 C7 C8 CONECT C4 4 N1 C5 H4 H4A CONECT O4 1 C9 CONECT C5 4 O2 C4 H5 H5A CONECT N5 3 C2 C39 HN5 CONECT C6 4 O2 C7 H6 H6A CONECT N6 3 C41 HN6 HN6A CONECT C7 4 O3 C6 H7 H7A CONECT C8 4 O3 C9 H8 H8A CONECT C9 3 N2 O4 C8 CONECT O9 1 C39 CONECT C10 4 N2 C11 C25 H20 CONECT O10 2 C46 C49 CONECT C11 3 C10 N3 O6 CONECT O11 2 C40 HO11 CONECT C25 4 C10 C12 H571 H581 CONECT C39 3 N5 O9 C40 CONECT C40 4 O11 C39 C41 H40 CONECT C41 4 N6 C40 C42 H41 CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 O10 C45 C47 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C49 4 O10 C50 H49 H49A CONECT C50 3 C49 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C50 C54 H55 CONECT N3 3 C11 C26 H46 CONECT O6 1 C11 CONECT C26 4 N3 C24 C27 H471 CONECT C24 3 C26 O7 N4 CONECT O7 1 C24 CONECT N4 3 C24 H481 H491 CONECT C27 4 C26 C28 H50 H511 CONECT C28 4 C27 C29 H521 H531 CONECT C29 4 C28 C30 H541 H551 CONECT C30 4 C29 N7 H561 H57 CONECT N7 3 C30 C32 H58 CONECT C32 3 N7 C31 O8 CONECT C31 4 C32 C33 H59 H60 CONECT C33 4 C31 C34 H61 H62 CONECT O8 1 C32 CONECT C34 4 C33 C35 H63 H64 CONECT C35 2 C34 C36 CONECT C36 2 C35 H65 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H31 1 C1 CONECT HN1 1 N1 CONECT H56 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H20 1 C10 CONECT HO11 1 O11 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H46 1 N3 CONECT H471 1 C26 CONECT H481 1 N4 CONECT H491 1 N4 CONECT H50 1 C27 CONECT H511 1 C27 CONECT H521 1 C28 CONECT H531 1 C28 CONECT H541 1 C29 CONECT H551 1 C29 CONECT H561 1 C30 CONECT H57 1 C30 CONECT H58 1 N7 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H61 1 C33 CONECT H62 1 C33 CONECT H63 1 C34 CONECT H64 1 C34 CONECT H65 1 C36 CONECT C12 3 C25 C13 C17 CONECT C13 3 C12 C14 H591 CONECT C14 3 C13 C15 H601 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H611 CONECT C17 3 C12 C16 H621 CONECT C18 3 C15 C19 O5 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H631 CONECT C21 3 C20 C22 H641 CONECT C22 3 C21 C23 H651 CONECT C23 3 C22 C37 H66 CONECT C37 3 C19 C23 H67 CONECT O5 1 C18 CONECT H571 1 C25 CONECT H581 1 C25 CONECT H591 1 C13 CONECT H601 1 C14 CONECT H611 1 C16 CONECT H621 1 C17 CONECT H631 1 C20 CONECT H641 1 C21 CONECT H651 1 C22 CONECT H66 1 C23 CONECT H67 1 C37 END HET BTJ 139 HETNAM BTJ N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2 HETNAM 2 BTJ -hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]- HETNAM 3 BTJ 4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide FORMUL BTJ C54 H67 N7 O11 RESIDUE BTK 35 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CD 4 CE CG HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT CG 4 CB CD HG2 HG3 CONECT NZ 3 CE CAN HNZ CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAD 1 CAN CONECT CAF 4 CAA CAJ HAF HAFA CONECT CAJ 4 CAF CAN HAJ HAJA CONECT CAN 3 NZ OAD CAJ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG2 1 CG CONECT HG3 1 CG CONECT HNZ 1 NZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HXT 1 OXT END HET BTK 35 HETNAM BTK N~6~-butanoyl-L-lysine FORMUL BTK C10 H20 N2 O3 RESIDUE BTL 19 CONECT O1 1 C CONECT C 3 O1 CA H CONECT CA 4 C N HA1 HA2 CONECT N 4 CA C3 C2 C1 CONECT C3 4 N H31 H32 H33 CONECT C2 4 N H21 H22 H23 CONECT C1 4 N H11 H12 H13 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BTL 19 HETSYN BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL AMMON HETSYN 2 BTL IUM ACETALDEHYDE HETNAM BTL BETAINE ALDEHYDE FORMUL BTL C5 H12 N1 O1 1+ RESIDUE BTM 36 CONECT N 4 C1 C2 C4 C6 CONECT C1 4 N C8 H1 H1A CONECT C2 4 N C3 H2 H2A CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 N C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 N C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BTM 36 HETNAM BTM N-benzyl-N,N-diethylethanaminium FORMUL BTM C13 H22 N1 1+ RESIDUE BTN 32 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTN 32 HETNAM BTN BIOTIN FORMUL BTN C10 H16 N2 O3 S1 RESIDUE BTO 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT N 3 C3 O O1 CONECT O 1 N CONECT O1 1 N CONECT C7 3 C5 N1 N2 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 O15 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT O15 2 C8 N2 CONECT N2 2 C7 O15 CONECT H14 1 O14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 END HET BTO 31 HETNAM BTO 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID FORMUL BTO C12 H11 N3 O5 RESIDUE BTP 25 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' END HET BTP 25 HETNAM BTP 2-THIOMETHYL-3-PHENYLPROPANOIC ACID FORMUL BTP C10 H12 O2 S1 RESIDUE BTQ 32 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTQ 32 HETSYN BTQ 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL HETSYN 2 BTQ -4-YL]PENTANOIC ACID HETNAM BTQ EPI-BIOTIN FORMUL BTQ C10 H16 N2 O3 S1 RESIDUE BTR 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 BR2 CZ2 CONECT BR2 1 CH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HZ2 1 CZ2 END HET BTR 27 HETNAM BTR 6-BROMO-TRYPTOPHAN FORMUL BTR C11 H11 Br1 N2 O2 RESIDUE BTS 28 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3A H4 CONECT C6 3 C5 C7 H6 CONECT N3 2 C2 C3A CONECT C2 3 N3 S1 S2 CONECT S1 2 C2 C7A CONECT C7A 3 S1 C3A C7 CONECT C3A 3 C4 N3 C7A CONECT C7 3 C6 C7A H7 CONECT S2 2 C2 C1 CONECT C1 4 S2 C8 H11 H12 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 S3 H91 H92 CONECT S3 4 C9 O2 O3 O4 CONECT O2 1 S3 CONECT O3 1 S3 CONECT O4 2 S3 HO4 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET BTS 28 HETNAM BTS 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID FORMUL BTS C10 H11 N1 O3 S3 RESIDUE BTT 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BTT 16 HETNAM BTT BENZENE-1,2,4,5-TETROL FORMUL BTT C6 H6 O4 RESIDUE BTU 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAV CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT OAG 2 CAR HOAG CONECT OAH 2 CAW HOAH CONECT CAJ 4 OAB CAT HAJ HAJA CONECT CAK 4 OAC CAW HAK HAKA CONECT OAN 2 CAT CAW CONECT CAR 4 OAG CAT CAV HAR CONECT CAT 4 CAJ OAN CAR HAT CONECT CAV 4 O1 CAR CAW HAV CONECT CAW 4 OAH CAK OAN CAV CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV END HET BTU 45 HETNAM BTU 3-O-alpha-D-glucopyranosyl-beta-D-fructofuranose FORMUL BTU C12 H22 O11 RESIDUE BTW 28 CONECT C1 4 C2 C5 H1 H1A CONECT O1 1 C11 CONECT C2 4 C1 C3 C11 H2 CONECT C3 4 C2 C4 S1 H3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C11 3 O1 C2 O2 CONECT O2 2 C11 HO2 CONECT S1 2 C3 HS1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HO2 1 O2 CONECT HS1 1 S1 END HET BTW 28 HETSYN BTW (2S,3R)-2-benzyl-3-mercaptobutanoic acid HETNAM BTW (2S,3R)-2-benzyl-3-sulfanylbutanoic acid FORMUL BTW C11 H14 O2 S1 RESIDUE BTX 67 CONECT P 4 O1P O2P O5' OBB CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H4 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CBB 4 OBB CAB H111 H112 CONECT OBB 2 P CBB CONECT CAB 4 CBB C9B H101 H102 CONECT C9B 4 CAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C2B H7B1 H7B2 CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B H6B1 H6B2 CONECT C5B 4 C6B N1B C4B H5B CONECT N1B 3 C5B C3B H1B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B C4B H2 CONECT C4B 4 C2B C5B N2B H4B xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H4 1 C2 CONECT H111 1 CBB CONECT H112 1 CBB CONECT H101 1 CAB CONECT H102 1 CAB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H2 1 N2B CONECT H4B 1 C4B END HET BTX 67 HETSYN BTX BIOTINOL-5-AMP HETNAM BTX ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY- HETNAM 2 BTX TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAH HETNAM 3 BTX YDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOS HETNAM 4 BTX PHATE FORMUL BTX C20 H30 N7 O8 P1 S1 RESIDUE BTY 19 CONECT C1 3 N2 N6 N11 CONECT C3 3 O12 N2 N4 CONECT C5 3 N4 C9 N6 CONECT C8 3 C9 C10 N7 CONECT O12 1 C3 CONECT N2 2 C1 C3 CONECT N4 3 C3 C5 HN4 CONECT C9 3 C5 C8 H9 CONECT C10 4 C8 H101 H102 H103 CONECT N7 2 C8 N6 CONECT N6 3 C1 C5 N7 CONECT N11 3 C1 H111 H112 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET BTY 19 HETNAM BTY 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one FORMUL BTY C6 H7 N5 O1 RESIDUE BTZ 37 CONECT C44 3 S43 C45 H44 CONECT C49 3 O49 NP C48 CONECT O49 1 C49 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 NR H531 H532 CONECT C54 3 NR NS NT CONECT NR 3 C53 C54 HNR CONECT NS 3 C54 HNS1 HNS2 CONECT NT 2 C54 HNT CONECT C48 3 C49 C47 NO CONECT C47 3 C48 S46 H47 CONECT S46 2 C47 C46 CONECT C46 3 S46 NO C45 CONECT NO 2 C48 C46 CONECT S43 2 C44 C43 CONECT C43 3 S43 NN H43 CONECT NN 2 C43 C45 CONECT C45 3 C44 C46 NN CONECT H44 1 C44 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HNR 1 NR CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT HNT 1 NT CONECT H47 1 C47 CONECT H43 1 C43 END HET BTZ 37 HETNAM BTZ N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thia HETNAM 2 BTZ zole-4-carboxamide FORMUL BTZ C12 H16 N6 O1 S2 RESIDUE BU1 16 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O6 H41 H42 CONECT O5 2 C1 HO5 CONECT O6 2 C4 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET BU1 16 HETNAM BU1 1,4-BUTANEDIOL FORMUL BU1 C4 H10 O2 RESIDUE BU2 16 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 HC41 HC42 HC43 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET BU2 16 HETNAM BU2 1,3-BUTANEDIOL FORMUL BU2 C4 H10 O2 RESIDUE BU3 16 CONECT O6 2 C3 HO6 CONECT C3 4 O6 C4 C2 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C2 4 C3 O5 C1 H2 CONECT O5 2 C2 HO5 CONECT C1 4 C2 H11 H12 H13 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BU3 16 HETNAM BU3 (R,R)-2,3-BUTANEDIOL FORMUL BU3 C4 H10 O2 RESIDUE BU4 16 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET BU4 16 HETNAM BU4 (3R)-butane-1,3-diol FORMUL BU4 C4 H10 O2 RESIDUE BU9 16 CONECT C03 4 C04 H031 H032 H033 CONECT C04 4 C03 O06 C05 H04 CONECT O06 2 C04 H06 CONECT C05 4 C04 C01 O6 H05 CONECT C01 4 C05 H011 H012 H013 CONECT O6 2 C05 H6 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H05 1 C05 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H04 1 C04 CONECT H06 1 O06 CONECT H6 1 O6 END HET BU9 16 HETNAM BU9 Meso-2,3-Butanediol FORMUL BU9 C4 H10 O2 RESIDUE BUA 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET BUA 14 HETNAM BUA BUTANOIC ACID FORMUL BUA C4 H8 O2 RESIDUE BUB 18 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C6 H21 H22 CONECT C6 4 C2 C9 H61 H62 CONECT C9 4 C6 B12 H91 H92 CONECT B12 3 C9 O15 O16 CONECT O15 2 B12 HO15 CONECT O16 2 B12 HO16 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO15 1 O15 CONECT HO16 1 O16 END HET BUB 18 HETNAM BUB 1-BUTANE BORONIC ACID FORMUL BUB C4 H11 B1 O2 RESIDUE BUC 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HXT 1 OXT END HET BUC 27 HETNAM BUC S,S-BUTYLTHIOCYSTEINE FORMUL BUC C7 H15 N1 O2 S2 RESIDUE BUD 16 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C2 HO1 CONECT C2 4 C1 O1 C3 H2 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT C4 4 C3 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET BUD 16 HETNAM BUD (2S,3S)-butane-2,3-diol FORMUL BUD C4 H10 O2 RESIDUE BUG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET BUG 22 HETNAM BUG 3-methyl-L-valine FORMUL BUG C6 H13 N1 O2 RESIDUE BUI 73 CONECT O9 1 C3 CONECT C3 3 O9 O8 C2 CONECT O8 1 C3 CONECT C2 4 C3 C5 H21 H22 CONECT C5 4 C2 C10 N4 H5 CONECT C10 4 C5 N6 H101 H102 CONECT N6 4 C10 C14 C13 C12 CONECT C14 4 N6 H141 H142 H143 CONECT C13 4 N6 H131 H132 H133 CONECT C12 4 N6 H121 H122 H123 CONECT N4 3 C5 C1 HN4 CONECT C1 3 N4 O7 N11 CONECT O7 1 C1 CONECT N11 3 C1 C15 H11 CONECT C15 4 N11 C16 H151 H152 CONECT C16 4 C15 C24 H161 H162 CONECT C24 4 C16 C26 H241 H242 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C19 H271 H272 CONECT C19 4 C27 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C25 4 C23 C18 H251 H252 CONECT C18 4 C25 C17 H181 H182 CONECT C17 4 C18 C28 H171 H172 CONECT C28 4 C17 H281 H282 H283 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN4 1 N4 CONECT H11 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BUI 73 HETSYN BUI ST1326, (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE HETNAM BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLA HETNAM 2 BUI MMONIO)BUTANOATE FORMUL BUI C22 H45 N3 O3 RESIDUE BUJ 74 CONECT O14 1 C7 CONECT C7 3 O14 O13 C4 CONECT O13 1 C7 CONECT C4 4 C7 C1 H41 H42 CONECT C1 4 C4 C3 N2 H1 CONECT C3 4 C1 N6 H31 H32 CONECT N6 4 C3 C12 C11 C10 CONECT C12 4 N6 H121 H122 H123 CONECT C11 4 N6 H111 H112 H113 CONECT C10 4 N6 H101 H102 H103 CONECT N2 3 C1 C5 H2 CONECT C5 3 N2 O9 C8 CONECT O9 1 C5 CONECT C8 4 C5 C15 H81 H82 CONECT C15 4 C8 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BUJ 74 HETSYN BUJ (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate HETNAM BUJ (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoat HETNAM 2 BUJ e FORMUL BUJ C23 H46 N2 O3 RESIDUE BUK 85 CONECT CX 4 CY CZ OX HX CONECT CY 4 CX N02 C06 HY CONECT CZ 4 CX N13 S16 HZ CONECT OX 2 CX HOX CONECT N02 3 CY C19 H02 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 H111 H112 CONECT NP2 2 C10 HP2 CONECT N13 3 CZ C14 H13 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT S16 2 CZ C15 CONECT N17 3 C18 C26 H17 CONECT C18 4 N17 C19 C21 H18 CONECT C19 3 N02 C18 O20 CONECT O20 1 C19 CONECT C21 4 C18 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N24 3 C25 C32 H24 CONECT C25 4 N24 C26 C28 H25 CONECT C26 3 N17 C25 O27 CONECT O27 1 C26 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C32 3 N24 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H34 CONECT C35 4 N34 C36 C43 H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 BR CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT BR 1 C39 CONECT C43 4 C35 H431 H432 H433 CONECT HX 1 CX CONECT HY 1 CY CONECT HZ 1 CZ CONECT HOX 1 OX CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HP2 1 NP2 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BUK 85 HETSYN BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KE HETSYN 2 BUK TOTHIAZOLE HETNAM BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPA HETNAM 2 BUK RAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHY HETNAM 3 BUK DRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE FORMUL BUK C27 H42 Br1 N9 O5 S1 RESIDUE BUL 64 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 O20 H2 CONECT C3 4 C2 C4 N16 H3 CONECT C4 4 C3 C5 O15 H4 CONECT C5 4 C4 C6 O14 H5 CONECT C6 4 O1 C5 C12 H6 CONECT N7 3 C8 C11 H7 CONECT C8 4 N7 C9 C23 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O20 H10 CONECT C11 4 N7 C10 C21 H11 CONECT C12 4 C6 O13 H121 H122 CONECT O13 2 C12 H13 CONECT O14 2 C5 S32 CONECT O15 2 C4 H15 CONECT N16 3 C3 C17 H16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H191 H192 H193 CONECT O20 2 C2 C10 CONECT C21 4 C11 O22 H211 H212 CONECT O22 2 C21 H22 CONECT C23 3 C8 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 S28 H271 H272 CONECT S28 4 C27 O29 O30 O31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT O31 2 S28 H31 CONECT S32 4 O14 O33 O34 O35 CONECT O33 1 S32 CONECT O34 1 S32 CONECT O35 2 S32 H35 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 O22 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H31 1 O31 CONECT H35 1 O35 END HET BUL 64 HETNAM BUL BULGECIN A FORMUL BUL C16 H29 N3 O14 S2 RESIDUE BUM 26 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT CB 4 CG2 CG3 CA CG1 CONECT CA 4 CB C N HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O N2 CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT N2 3 C CN2 H2 CONECT CN2 4 N2 HN21 HN22 HN23 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 N2 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET BUM 26 HETNAM BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE FORMUL BUM C7 H16 N2 O1 RESIDUE BUP 44 CONECT BR 1 C1 CONECT C1 3 BR C2 C4 CONECT N1 3 C3 C4 HN1 CONECT O1 1 C4 CONECT P1 4 O6 O7 O8 O9 CONECT C2 3 C1 N2 H2 CONECT N2 3 C2 C3 C7 CONECT O2 1 C3 CONECT P2 4 O7 O10 O11 O12 CONECT C3 3 N1 N2 O2 CONECT O3 2 C7 C8 CONECT P3 4 O10 O13 O14 O15 CONECT C4 3 C1 N1 O1 CONECT O4 2 C6 HO4 CONECT C5 4 O5 C6 C8 H5 CONECT O5 2 C5 HO5 CONECT C6 4 O4 C5 C7 H6 CONECT O6 2 P1 C9 CONECT C7 4 N2 O3 C6 H7 CONECT O7 2 P1 P2 CONECT C8 4 O3 C5 C9 H8 CONECT O8 2 P1 HO8 CONECT C9 4 O6 C8 H9 H9A CONECT O9 1 P1 CONECT O10 2 P2 P3 CONECT O11 2 P2 HO11 CONECT O12 1 P2 CONECT O13 2 P3 HO13 CONECT O14 2 P3 HO14 CONECT O15 1 P3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 xxCONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 xxCONECT HO11 1 O11 xxCONECT HO13 1 O13 xxCONECT HO14 1 O14 END HET BUP 44 HETNAM BUP 5-bromouridine 5'-(tetrahydrogen triphosphate) FORMUL BUP C9 H14 Br1 N2 O15 P3 RESIDUE BUQ 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 HO51 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO51 1 O5 END HET BUQ 14 HETNAM BUQ 4-HYDROXY-2-BUTANONE FORMUL BUQ C4 H8 O2 RESIDUE BUT 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BUT 14 HETNAM BUT BUTYL GROUP FORMUL BUT C4 H10 RESIDUE BV1 152 CONECT N9 3 C38 C32 HN9 CONECT C38 3 N9 O12 C39 CONECT O12 1 C38 CONECT C39 3 C38 C44 C40 CONECT C44 3 C39 C43 H44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 N10 C42 CONECT N10 3 C41 O15 O14 CONECT O15 1 N10 CONECT O14 1 N10 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 O13 CONECT O13 2 C43 C45 CONECT C45 4 O13 O16 C49 H45 CONECT O16 2 C45 C46 CONECT C46 4 O16 C50 C47 H46 CONECT C50 4 C46 O20 H501 H502 CONECT O20 2 C50 H20 CONECT C47 4 C46 O17 C48 H47 CONECT O17 2 C47 H17 CONECT C48 4 C47 O18 C49 H48 CONECT O18 2 C48 H18 CONECT C49 4 C45 C48 O19 H49 CONECT O19 2 C49 H19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C37 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C35 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 C22 C34 CONECT C22 3 C21 N6 C33 CONECT N6 3 C22 C23 HN6 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N7 H251 H252 CONECT N7 3 C25 C26 C29 CONECT C26 4 N7 C27 H261 H262 CONECT C27 4 C26 N8 H271 H272 CONECT N8 3 C27 C28 C30 CONECT C28 4 N8 C29 H281 H282 CONECT C29 4 N7 C28 H291 H292 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N9 C31 H321 H322 CONECT C33 3 C22 O7 C34 CONECT O7 1 C33 CONECT C34 3 C21 C33 O8 CONECT O8 1 C34 CONECT C35 4 C3 O9 C36 H35 CONECT O9 2 C35 HO9 CONECT C36 4 C35 O10 C37 H36 CONECT O10 2 C36 H10 CONECT C37 4 C2 C36 O11 H37 CONECT O11 2 C37 H11 CONECT HN9 1 N9 CONECT H44 1 C44 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H20 1 O20 CONECT H47 1 C47 CONECT H17 1 O17 CONECT H48 1 C48 CONECT H18 1 O18 CONECT H49 1 C49 CONECT H19 1 O19 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT HO9 1 O9 CONECT H36 1 C36 CONECT H10 1 O10 CONECT H37 1 C37 CONECT H11 1 O11 END HET BV1 152 HETSYN BV1 BV1 HETNAM BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO] HETNAM 2 BV1 -PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NI HETNAM 3 BV1 TRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPER HETNAM 4 BV1 AZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE FORMUL BV1 C50 H72 N10 O20 RESIDUE BV2 163 CONECT O20 2 C48 H20 CONECT C48 4 O20 C47 C49 H48 CONECT C47 4 C48 O19 C46 H47 CONECT O19 2 C47 H19 CONECT C46 4 C47 O18 C50 H46 CONECT O18 2 C46 H18 CONECT C50 4 C46 C51 O21 H50 CONECT C51 4 C50 O22 H511 H512 CONECT O22 2 C51 H22 CONECT O21 2 C50 C49 CONECT C49 4 C48 O21 O15 H49 CONECT O15 2 C49 C44 CONECT C44 3 O15 C45 C43 CONECT C45 3 C44 C40 H45 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 N11 C41 CONECT N11 3 C42 O17 O16 CONECT O17 1 N11 CONECT O16 1 N11 CONECT C41 3 C42 C40 H41 CONECT C40 3 C45 C41 C39 CONECT C39 3 C40 O14 N10 CONECT O14 1 C39 CONECT N10 3 C39 C35 H10 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12A CONECT C2 4 C1 O2 C38 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C36 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 O7 O8 CONECT O7 1 C21 CONECT O8 2 C21 C22 CONECT C22 4 O8 C23 H221 H222 CONECT C23 4 C22 N6 C24 H23 CONECT N6 3 C23 HN61 HN62 CONECT C24 4 C23 O9 H241 H242 CONECT O9 2 C24 C25 CONECT C25 3 O9 O10 N7 CONECT O10 1 C25 CONECT N7 3 C25 C26 HN7 CONECT C26 4 N7 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N8 H281 H282 CONECT N8 3 C28 C29 C32 CONECT C29 4 N8 C30 H291 H292 CONECT C30 4 C29 N9 H301 H302 CONECT N9 3 C30 C31 C33 CONECT C31 4 N9 C32 H311 H312 CONECT C32 4 N8 C31 H321 H322 CONECT C33 4 N9 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 N10 C34 H351 H352 CONECT C36 4 C3 O11 C37 H36 CONECT O11 2 C36 H11 CONECT C37 4 C36 O12 C38 H37 CONECT O12 2 C37 H12 CONECT C38 4 C2 C37 O13 H38 CONECT O13 2 C38 H13 CONECT H20 1 O20 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H19 1 O19 CONECT H46 1 C46 CONECT H18 1 O18 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H22 1 O22 CONECT H49 1 C49 CONECT H45 1 C45 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H10 1 N10 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H11 1 O11 CONECT H37 1 C37 CONECT H12 1 O12 CONECT H38 1 C38 CONECT H13 1 O13 END HET BV2 163 HETSYN BV2 BV2 HETNAM BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZ HETNAM 2 BV2 OYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONY HETNAM 3 BV2 LOXY)-2-AMINO-PROPANE FORMUL BV2 C51 H79 N11 O22 RESIDUE BV3 195 CONECT O24 2 C60 H24 CONECT C60 4 O24 C59 C61 H60 CONECT C59 4 C60 O23 C58 H59 CONECT O23 2 C59 H23 CONECT C58 4 C59 O22 C62 H58 CONECT O22 2 C58 H22 CONECT C62 4 C58 C63 O25 H62 CONECT C63 4 C62 O26 H631 H632 CONECT O26 2 C63 H26 CONECT O25 2 C62 C61 CONECT C61 4 C60 O25 O19 H61 CONECT O19 2 C61 C56 CONECT C56 3 O19 C57 C55 CONECT C57 3 C56 C52 H57 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 N15 C53 CONECT N15 3 C54 O21 O20 CONECT O21 1 N15 CONECT O20 1 N15 CONECT C53 3 C54 C52 H53 CONECT C52 3 C57 C53 C51 CONECT C51 3 C52 O18 N14 CONECT O18 1 C51 CONECT N14 3 C51 C43 H14 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C50 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C48 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 C22 C47 CONECT C22 3 C21 N6 C46 CONECT N6 3 C22 C23 HN6 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 C23 N7 H241 H242 CONECT N7 3 C24 C25 HN7 CONECT C25 3 N7 O7 O8 CONECT O7 1 C25 CONECT O8 2 C25 C26 CONECT C26 4 O8 C27 H261 H262 CONECT C27 4 C26 N8 C28 H27 CONECT N8 3 C27 HN81 HN82 CONECT C28 4 C27 O9 H281 H282 CONECT O9 2 C28 C29 CONECT C29 3 O9 O10 N9 CONECT O10 1 C29 CONECT N9 3 C29 C30 HN9 CONECT C30 4 N9 C31 H301 H302 CONECT C31 4 C30 N10 H311 H312 CONECT N10 3 C31 C32 H10 CONECT C32 3 N10 C33 C45 CONECT C33 3 C32 N11 C44 CONECT N11 3 C33 C34 H11 CONECT C34 4 N11 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N12 H361 H362 CONECT N12 3 C36 C37 C40 CONECT C37 4 N12 C38 H371 H372 CONECT C38 4 C37 N13 H381 H382 CONECT N13 3 C38 C39 C41 CONECT C39 4 N13 C40 H391 H392 CONECT C40 4 N12 C39 H401 H402 CONECT C41 4 N13 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N14 C42 H431 H432 CONECT C44 3 C33 O11 C45 CONECT O11 1 C44 CONECT C45 3 C32 C44 O12 CONECT O12 1 C45 CONECT C46 3 C22 O13 C47 CONECT O13 1 C46 CONECT C47 3 C21 C46 O14 CONECT O14 1 C47 CONECT C48 4 C3 O15 C49 H48 CONECT O15 2 C48 H15 CONECT C49 4 C48 O16 C50 H49 CONECT O16 2 C49 H16 CONECT C50 4 C2 C49 O17 H50 CONECT O17 2 C50 H17 CONECT H24 1 O24 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H23 1 O23 CONECT H58 1 C58 CONECT H22 1 O22 CONECT H62 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H26 1 O26 CONECT H61 1 C61 CONECT H57 1 C57 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H14 1 N14 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN9 1 N9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H48 1 C48 CONECT H15 1 O15 CONECT H49 1 C49 CONECT H16 1 O16 CONECT H50 1 C50 CONECT H17 1 O17 END HET BV3 195 HETSYN BV3 BV3 HETNAM BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BEN HETNAM 2 BV3 ZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOX HETNAM 3 BV3 O-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO HETNAM 4 BV3 -PROPANE FORMUL BV3 C63 H91 N15 O26 RESIDUE BV4 249 CONECT O31 2 C73 H31 CONECT C73 4 O31 C72 C74 H73 CONECT C72 4 C73 O30 C71 H72 CONECT O30 2 C72 H30 CONECT C71 4 C72 O29 C70 H71 CONECT O29 2 C71 H29 CONECT C70 4 C71 C75 O28 H70 CONECT C75 4 C70 O32 H751 H752 CONECT O32 2 C75 H32 CONECT O28 2 C70 C74 CONECT C74 4 C73 O28 O25 H74 CONECT O25 2 C74 C66 CONECT C66 3 O25 C65 C67 CONECT C65 3 C66 C64 H65 CONECT C67 3 C66 C68 H67 CONECT C68 3 C67 N14 C69 CONECT N14 3 C68 O27 O26 CONECT O27 1 N14 CONECT O26 1 N14 CONECT C69 3 C68 C64 H69 CONECT C64 3 C65 C69 C13 CONECT C13 3 C64 O24 N13 CONECT O24 1 C13 CONECT N13 3 C13 C60 H13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C79 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C77 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 N3 H141 H142 CONECT N3 3 C14 C15 C18 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 N4 H161 H162 CONECT N4 3 C16 C17 C19 CONECT C17 4 N4 C18 H171 H172 CONECT C18 4 N3 C17 H181 H182 CONECT C19 4 N4 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N5 H211 H212 CONECT N5 3 C21 C22 HN5 CONECT C22 3 N5 C23 C76 CONECT C23 3 C22 N6 C63 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O7 H261 H262 CONECT O7 2 C26 C27 CONECT C27 4 O7 C28 H271 H272 CONECT C28 4 C27 O8 H281 H282 CONECT O8 2 C28 C29 CONECT C29 4 O8 C30 H291 H292 CONECT C30 4 C29 O9 H301 H302 CONECT O9 2 C30 C31 CONECT C31 4 O9 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N7 H331 H332 CONECT N7 3 C33 C34 HN7 CONECT C34 3 N7 O10 O11 CONECT O10 1 C34 CONECT O11 2 C34 C35 CONECT C35 4 O11 C36 H351 H352 CONECT C36 4 C35 N8 C37 H36 CONECT N8 3 C36 HN81 HN82 CONECT C37 4 C36 O12 H371 H372 CONECT O12 2 C37 C38 CONECT C38 3 O12 O13 N9 CONECT O13 1 C38 CONECT N9 3 C38 C39 HN9 CONECT C39 4 N9 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 O14 H411 H412 CONECT O14 2 C41 C42 CONECT C42 4 O14 C43 H421 H422 CONECT C43 4 C42 O15 H431 H432 CONECT O15 2 C43 C44 CONECT C44 4 O15 C45 H441 H442 CONECT C45 4 C44 O16 H451 H452 CONECT O16 2 C45 C46 CONECT C46 4 O16 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 N10 H481 H482 CONECT N10 3 C48 C49 H10 CONECT C49 3 N10 C50 C62 CONECT C50 3 C49 N11 C61 CONECT N11 3 C50 C51 H11 CONECT C51 4 N11 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 N12 H531 H532 CONECT N12 3 C53 C54 C57 CONECT C54 4 N12 C55 H541 H542 CONECT C55 4 C54 N15 H551 H552 CONECT N15 3 C55 C56 C58 CONECT C56 4 N15 C57 H561 H562 CONECT C57 4 N12 C56 H571 H572 CONECT C58 4 N15 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 N13 C59 H601 H602 CONECT C61 3 C50 O17 C62 CONECT O17 1 C61 CONECT C62 3 C49 C61 O18 CONECT O18 1 C62 CONECT C63 3 C23 O19 C76 CONECT O19 1 C63 CONECT C76 3 C22 C63 O20 CONECT O20 1 C76 CONECT C77 4 C3 O21 C78 H77 CONECT O21 2 C77 H21 CONECT C78 4 C77 O22 C79 H78 CONECT O22 2 C78 H22 CONECT C79 4 C2 C78 O23 H79 CONECT O23 2 C79 H23 CONECT H31 1 O31 CONECT H73 1 C73 CONECT H72 1 C72 CONECT H30 1 O30 CONECT H71 1 C71 CONECT H29 1 O29 CONECT H70 1 C70 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H32 1 O32 CONECT H74 1 C74 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H13 1 N13 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN7 1 N7 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN9 1 N9 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H77 1 C77 CONECT H21 1 O21 CONECT H78 1 C78 CONECT H22 1 O22 CONECT H79 1 C79 CONECT H23 1 O23 END HET BV4 249 HETSYN BV4 BV4 HETNAM BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY HETNAM 2 BV4 )-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4 HETNAM 3 BV4 -DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPY HETNAM 4 BV4 L-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE FORMUL BV4 C79 H123 N15 O32 RESIDUE BVA 23 CONECT C14 3 O10 N13 C15 CONECT C17 3 C18 C15 H17 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C15 H21 CONECT C20 3 C19 C21 H20 CONECT C18 3 C17 C19 H18 CONECT O8 2 N13 V16 CONECT O9 2 V16 HO9 CONECT O10 2 C14 V16 CONECT O11 2 V16 HO11 CONECT O12 2 V16 HO12 CONECT N13 3 C14 O8 HN13 CONECT C15 3 C14 C17 C21 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HN13 1 N13 END HET BVA 23 HETNAM BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE FORMUL BVA C7 H9 N1 O5 V1 RESIDUE BVB 28 CONECT OAA 2 CAM HOAA CONECT OAB 2 CAN HOAB CONECT BR 1 CAO CONECT CAD 3 CAE CAP HAD CONECT CAE 3 CAD CAQ HAE CONECT CAF 3 CAH CAO HAF CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 3 CAM CAN HAJ CONECT CAK 3 CAM CAQ HAK CONECT CAL 3 CAN CAQ HAL CONECT CAM 3 OAA CAJ CAK CONECT CAN 3 OAB CAJ CAL CONECT CAO 3 BR CAF CAG CONECT CAP 3 CAD CAH CAI CONECT CAQ 3 CAE CAK CAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET BVB 28 HETNAM BVB 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol FORMUL BVB C14 H11 Br1 O2 RESIDUE BVC 14 CONECT C1 3 S2 C5 H1 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 N7 H61 H62 CONECT N7 3 C6 HN71 HN72 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET BVC 14 HETSYN BVC 3-THIENYLMETHYLAMINE HETNAM BVC 1-THIEN-3-YLMETHANAMINE FORMUL BVC C5 H7 N1 S1 RESIDUE BVD 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 3 C5 C5B H5A CONECT C5B 3 C5A BR H5B CONECT BR 1 C5B CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET BVD 32 HETNAM BVD 5-BROMOVINYLDEOXYURIDINE FORMUL BVD C11 H13 Br1 N2 O5 RESIDUE BVF 16 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 HN71 HN72 CONECT C8 4 C3 H81 H82 H83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET BVF 16 HETSYN BVF 2-AMINO-4-PICOLINE HETNAM BVF 4-METHYLPYRIDIN-2-AMINE FORMUL BVF C6 H8 N2 RESIDUE BVG 13 CONECT O7 2 C6 HO7 CONECT C6 4 O7 C4 H61 H62 CONECT C4 3 C6 N5 N3 CONECT N5 2 C4 C1 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 C1 H2 CONECT C1 3 N5 C2 H1 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H1 1 C1 END HET BVG 13 HETNAM BVG 1H-IMIDAZOL-2-YLMETHANOL FORMUL BVG C4 H6 N2 O1 RESIDUE BVL 47 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 O25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O24 1 C9 CONECT C9 3 O24 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT C3 3 C2 C4 H3 CONECT O25 2 C4 HO25 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 O23 C12 CONECT O23 2 C11 HO23 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O21 C14 CONECT O21 2 C13 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C20 C19 CONECT C20 4 C18 H20 H20A H20B CONECT C19 4 C18 H19 H19A H19B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HO25 1 O25 CONECT HO23 1 O23 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BVL 47 HETSYN BVL (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl HETSYN 2 BVL ]-3-(4-hydroxyphenyl)prop-2-en-1-one HETNAM BVL (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)ph HETNAM 2 BVL enyl]-3-(4-hydroxyphenyl)prop-2-en-1-one FORMUL BVL C21 H22 O4 RESIDUE BVP 37 CONECT O3' 2 C3' H3' CONECT C3' 4 O3' C2' C4' H1 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5A C4 CONECT C5A 3 C5 C5B H5A CONECT C5B 3 C5A BR H5B CONECT BR 1 C5B CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H3' 1 O3' CONECT H1 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H6 1 C6 CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT HN3 1 N3 END HET BVP 37 HETSYN BVP BVDU-MP HETNAM BVP (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BVP C11 H14 Br1 N2 O8 P1 RESIDUE BW2 53 CONECT O22 2 C22 H22 CONECT C22 3 O22 O23 C21 CONECT O23 1 C22 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C18 H201 H202 CONECT C18 4 C20 N C19 H18 CONECT N 3 C18 C17 HN CONECT C17 3 N O17 C11 CONECT O17 1 C17 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S10 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S10 4 C14 O2 O1 N9 CONECT O2 1 S10 CONECT O1 1 S10 CONECT N9 3 S10 C6 HN9 CONECT C6 3 N9 C5 C7 CONECT C5 3 C6 C4A H5 CONECT C4A 3 C5 C8A C4 CONECT C8A 3 C4A N1 C8 CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT C8 3 C8A C7 H8 CONECT C7 3 C6 C8 H7 CONECT C19 3 C18 O19 O20 CONECT O19 1 C19 CONECT O20 2 C19 H20 CONECT H22 1 O22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 O20 END HET BW2 53 HETSYN BW2 BW2315U89UC HETNAM BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO] HETNAM 2 BW2 SULFONYL}BENZOYL)GLUTAMIC ACID FORMUL BW2 C20 H19 N5 O8 S1 RESIDUE BWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET BWD 23 HETSYN BWD BROMO-WILLARDIINE HETNAM BWD 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1 HETNAM 2 BWD -YL)-PROPIONIC ACID FORMUL BWD C7 H8 Br1 N3 O4 RESIDUE BWG 36 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C13 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C13 3 N1 S14 N17 CONECT S14 2 C13 C16 CONECT C15 3 C16 N17 H15 CONECT C16 3 S14 C15 C18 CONECT N17 2 C13 C15 CONECT C18 3 C16 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H20 H20A H20B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET BWG 36 HETNAM BWG N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-ma HETNAM 2 BWG nnopyranosylamine FORMUL BWG C11 H16 N2 O6 S1 RESIDUE BWP 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 BR CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT BR 1 C3 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET BWP 53 HETNAM BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO HETNAM 2 BWP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BWP C21 H24 Br1 N5 O2 RESIDUE BX1 52 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C26 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C22 CONECT C06 3 C05 C07 N21 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C11 CONECT N10 3 C09 H101 H102 CONECT C11 3 C09 N12 N21 CONECT N12 3 C11 C13 C20 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT C19 4 C15 C20 H191 H192 CONECT C20 4 N12 C19 H201 H202 CONECT N21 2 C06 C11 CONECT C22 3 C05 C23 H22 CONECT C23 3 C22 O24 C26 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C26 3 C03 C23 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H22 1 C22 CONECT H07 1 C07 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 O18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BX1 52 HETNAM BX1 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piper HETNAM 2 BX1 idine-4-carboxylic acid FORMUL BX1 C19 H24 N4 O5 RESIDUE BX2 54 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C3 C7 CONECT O1 1 C11 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C11 C12 C13 CONECT C3 3 N1 C2 C4 CONECT N3 2 C10 C12 CONECT C4 3 C3 C5 H4 CONECT N4 3 C12 HN4 HN4A CONECT C5 3 C4 C6 C10 CONECT N5 2 C21 C22 CONECT C6 3 C5 C7 H6 CONECT N6 2 C22 C23 CONECT C7 3 N1 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 N3 C5 C11 C14 CONECT C11 3 O1 N2 C10 CONECT C12 3 N2 N3 N4 CONECT C13 4 N2 H13 H13A H13B CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 C21 C23 CONECT C21 3 N5 C20 H21 CONECT C22 3 N5 N6 H22 CONECT C23 3 N6 C20 H23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET BX2 54 HETNAM BX2 (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3- HETNAM 2 BX2 pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one FORMUL BX2 C23 H24 N6 O1 RESIDUE BX3 64 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN31 HN32 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C12 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C8 C13 H12 CONECT C13 3 C11 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C22 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C15 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO4 CONECT O25 2 C19 C26 CONECT C26 4 O25 C27 C30 H26 CONECT C27 4 C26 C34 H271 H272 CONECT N28 3 C29 C31 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C26 C29 H301 H302 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN3 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C27 N28 H341 H342 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO4 1 O24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN3 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BX3 64 HETSYN BX3 BX5633 HETNAM BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDI HETNAM 2 BX3 NO-2-NAPHTHYL)PROPIONIC ACID FORMUL BX3 C27 H30 N4 O3 RESIDUE BX7 60 CONECT I01 1 C28 CONECT S02 2 C31 C34 CONECT O03 1 C16 CONECT O04 1 C29 CONECT N05 3 C14 C15 C16 CONECT N06 3 C16 C17 H1 CONECT N07 3 C21 C26 H2 CONECT N08 3 C22 C27 H3 CONECT N09 3 C23 C29 H4 CONECT N10 2 C26 C27 CONECT N11 2 C27 C30 CONECT C12 4 C13 C15 H5 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 N05 C13 H9 H10 CONECT C15 4 N05 C12 H11 H12 CONECT C16 3 O03 N05 N06 CONECT C17 3 N06 C18 C20 CONECT C18 3 C17 C22 H13 CONECT C19 4 C21 C23 H14 H15 CONECT C20 3 C17 C24 H16 CONECT C21 4 N07 C19 H17 H18 CONECT C22 3 N08 C18 C25 CONECT C23 4 N09 C19 H19 H20 CONECT C24 3 C20 C25 H21 CONECT C25 3 C22 C24 H22 CONECT C26 3 N07 N10 C28 CONECT C27 3 N08 N10 N11 CONECT C28 3 I01 C26 C30 CONECT C29 3 O04 N09 C31 CONECT C30 3 N11 C28 H23 CONECT C31 3 S02 C29 C32 CONECT C32 3 C31 C33 H24 CONECT C33 3 C32 C34 H25 CONECT C34 3 S02 C33 H26 CONECT H1 1 N06 CONECT H2 1 N07 CONECT H3 1 N08 CONECT H4 1 N09 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C30 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C34 END HET BX7 60 HETNAM BX7 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propy HETNAM 2 BX7 l}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carbo HETNAM 3 BX7 xamide FORMUL BX7 C23 H26 I1 N7 O2 S1 RESIDUE BXA 8 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 BR2 H2 H2A CONECT O2 2 C1 HO2 CONECT BR2 1 C2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 END HET BXA 8 HETNAM BXA bromoacetic acid FORMUL BXA C2 H3 Br1 O2 RESIDUE BXB 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL11 CONECT C7 3 C1 N8 O9 CONECT N8 3 C7 C12 HN8 CONECT O9 1 C7 CONECT CL10 1 C2 CONECT CL11 1 C6 CONECT C12 4 N8 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 4 O19 O21 H20 H20A CONECT O21 2 C16 C20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 END HET BXB 32 HETNAM BXB N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide FORMUL BXB C15 H11 Cl2 N1 O3 RESIDUE BXC 80 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC CAD HAB CONECT CAC 4 CAB HAC HACA HACB CONECT CAD 4 CAB CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH CAI HAG CONECT CAH 4 CAG HAH HAHA HAHB CONECT CAI 4 CAG CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM CAN HAL CONECT CAM 4 CAL HAM HAMA HAMB CONECT CAN 4 CAL CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR CAS HAQ CONECT CAR 4 CAQ HAR HARA HARB CONECT CAS 4 CAQ CAT HAS HASA CONECT CAT 4 CAS OAU HAT HATA CONECT OAU 2 CAT CAV CONECT CAV 4 OAU OAW CBC HAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX HAXA CONECT CAY 4 CAX OAZ CBA HAY CONECT OAZ 2 CAY HOAZ CONECT CBA 4 CAY OBB CBC HBA CONECT OBB 2 CBA HOBB CONECT CBC 4 CAV CBA OBD HBC CONECT OBD 2 CBC HOBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HOAZ 1 OAZ CONECT HBA 1 CBA CONECT HOBB 1 OBB CONECT HBC 1 CBC CONECT HOBD 1 OBD END HET BXC 80 HETNAM BXC (3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribo HETNAM 2 BXC pyranoside FORMUL BXC C25 H50 O5 RESIDUE BXD 78 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C68 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N65 CONECT C10 3 C9 C11 F64 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O62 H7 CONECT C23 4 C21 C25 N34 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 4 C25 C29 O32 O33 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT O33 1 S28 CONECT N34 3 C23 C36 H13 CONECT C36 4 N34 C39 H15 H16 CONECT C39 3 C36 C40 C47 CONECT C40 3 C39 C42 H17 CONECT C42 3 C40 C43 C49 CONECT C43 3 C42 C45 H18 CONECT C45 3 C43 C47 H19 CONECT C47 3 C39 C45 H20 CONECT C49 4 C42 C50 C54 C58 CONECT C50 4 C49 H21 H22 H23 CONECT C54 4 C49 H24 H25 H26 CONECT C58 4 C49 H27 H28 H29 CONECT O62 2 C21 H30 CONECT F64 1 C10 CONECT N65 3 C9 H31 H32 CONECT C68 4 C5 O71 H33 H34 CONECT O71 2 C68 C72 CONECT C72 4 O71 C75 H35 H36 CONECT C75 4 C72 H37 H38 H39 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 N34 CONECT H15 1 C36 CONECT H16 1 C36 CONECT H17 1 C40 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C47 CONECT H21 1 C50 CONECT H22 1 C50 CONECT H23 1 C50 CONECT H24 1 C54 CONECT H25 1 C54 CONECT H26 1 C54 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 O62 CONECT H31 1 N65 CONECT H32 1 N65 CONECT H33 1 C68 CONECT H34 1 C68 CONECT H35 1 C72 CONECT H36 1 C72 CONECT H37 1 C75 CONECT H38 1 C75 CONECT H39 1 C75 END HET BXD 78 HETNAM BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoro HETNAM 2 BXD propan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl HETNAM 3 BXD )amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL BXD C28 H38 F4 N2 O5 S1 RESIDUE BXF 19 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F C3 H2 CONECT F 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET BXF 19 HETNAM BXF 2-deoxy-2-fluoro-beta-D-xylopyranose FORMUL BXF C5 H9 F1 O4 RESIDUE BXL 48 CONECT C1 3 C2 C6 H1 CONECT N1 3 C5 C7 HN1 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C3 3 C2 C4 H3 CONECT N3 3 C20 HN3 HN3A CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 N2 O2 C13 CONECT C15 3 N2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N3 C15 C19 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BXL 48 HETNAM BXL (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide FORMUL BXL C20 H23 N3 O2 RESIDUE BXO 15 CONECT C4 4 C3 H4 H4A H4B CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET BXO 15 HETSYN BXO n-Butyraldoxime HETNAM BXO (1Z)-butanal oxime FORMUL BXO C4 H9 N1 O1 RESIDUE BXP 37 CONECT O4B 2 C4B HO4B CONECT C4B 4 O4B C3B C5B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C5A 4 C4A O5A H5A1 H5A2 CONECT O5A 2 C5A C1A CONECT C1A 4 O5A C2A H1A1 O1A CONECT C2A 4 C3A C1A O2A H2A CONECT O2A 2 C2A HO2A CONECT HO4B 1 O4B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1A1 1 C1A CONECT O1A 2 C1A HO1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT HO1A 1 O1A END HET BXP 37 HETSYN BXP XYLOBIOSE HETNAM BXP 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose FORMUL BXP C10 H18 O9 RESIDUE BXQ 71 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C9 H1 CONECT O7 2 C5 H2 CONECT C9 4 C5 C12 H3 H4 CONECT C12 3 C9 C13 C18 CONECT C13 3 C12 C14 N69 CONECT C14 3 C13 C15 F68 CONECT C15 3 C14 C17 H5 CONECT C17 3 C15 C18 C20 CONECT C18 3 C12 C17 H6 CONECT C20 4 C17 C23 H7 H8 CONECT C23 4 C20 C25 C33 H9 CONECT C25 4 C23 C27 O66 H10 CONECT C27 4 C25 C29 N38 H11 CONECT C29 4 C27 S32 H12 H13 CONECT S32 4 C29 C33 O36 O37 CONECT C33 4 C23 S32 H14 H15 CONECT O36 1 S32 CONECT O37 1 S32 CONECT N38 3 C27 C40 H16 CONECT C40 4 N38 C43 H18 H19 CONECT C43 3 C40 C44 C51 CONECT C44 3 C43 C46 H20 CONECT C46 3 C44 C47 C53 CONECT C47 3 C46 C49 H21 CONECT C49 3 C47 C51 H22 CONECT C51 3 C43 C49 H23 CONECT C53 4 C46 C54 C58 C62 CONECT C54 4 C53 H24 H25 H26 CONECT C58 4 C53 H27 H28 H29 CONECT C62 4 C53 H30 H31 H32 CONECT O66 2 C25 H33 CONECT F68 1 C14 CONECT N69 3 C13 H34 H35 CONECT H1 1 C5 CONECT H2 1 O7 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 C18 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 C27 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 N38 CONECT H18 1 C40 CONECT H19 1 C40 CONECT H20 1 C44 CONECT H21 1 C47 CONECT H22 1 C49 CONECT H23 1 C51 CONECT H24 1 C54 CONECT H25 1 C54 CONECT H26 1 C54 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 C62 CONECT H31 1 C62 CONECT H32 1 C62 CONECT H33 1 O66 CONECT H34 1 N69 CONECT H35 1 N69 END HET BXQ 71 HETNAM BXQ (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro- HETNAM 2 BXQ 2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]te HETNAM 3 BXQ trahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL BXQ C26 H34 F4 N2 O4 S1 RESIDUE BXR 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT C13 4 C5 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 HN15 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET BXR 25 HETNAM BXR 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine FORMUL BXR C9 H10 Cl1 N5 RESIDUE BXW 21 CONECT O19 2 C20 HO19 CONECT C20 3 O19 C21 O22 CONECT C21 3 C20 C23 C25 CONECT O22 1 C20 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 C27 S31 CONECT C27 3 C24 C26 N28 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O32 CONECT C30 4 C29 S31 H30 H30A CONECT S31 2 C26 C30 CONECT O32 1 C29 CONECT HO19 1 O19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 END HET BXW 21 HETNAM BXW 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic aci HETNAM 2 BXW d FORMUL BXW C9 H7 N1 O3 S1 RESIDUE BXX 20 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O4 O1 H1 CONECT O4 2 C1 C4 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H10 1 O1 END HET BXX 20 HETNAM BXX beta-D-arabinofuranose FORMUL BXX C5 H10 O5 RESIDUE BXY 20 CONECT O5 2 C5 HO5 CONECT C5 4 O5 C4 H5 H5A CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O4 O1 H1 CONECT O4 2 C4 C1 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H10 1 O1 END HET BXY 20 HETNAM BXY alpha-D-arabinofuranose FORMUL BXY C5 H10 O5 RESIDUE BXZ 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O1 CONECT O1 2 C6 HO1 CONECT O2 2 C4 N1 CONECT N1 2 O2 C7 CONECT C7 3 C3 N1 C8 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C10 C12 O4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O3 CONECT O3 2 C13 HO3 CONECT O4 2 C11 HO4 CONECT BR1 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET BXZ 27 HETNAM BXZ 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3- HETNAM 2 BXZ diol FORMUL BXZ C13 H8 Br1 N1 O4 RESIDUE BY6 199 CONECT NA 3 C1 HNA HNAA CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3 H3A CONECT NB 3 C2 HNB HNBA CONECT ND 3 C4 HND HNDA CONECT C5 4 C4 C6 H5 H5A CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HNF HNFA CONECT CA 4 C9 HA HAA HAB CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HOH2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HB HBA HBB CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HC HCA HCB CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HOH3 CONECT CD 4 C38 HD HDA HDB CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H42 H42A CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H41 H41A CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 HNP C50 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H61 H61A CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ HNQA CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H66 H66A CONECT HNA 1 NA CONECT HNAA 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HNB 1 NB CONECT HNBA 1 NB CONECT HND 1 ND CONECT HNDA 1 ND CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HNF 1 NF CONECT HNFA 1 NF CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HOH2 1 OH2 CONECT H31 1 C31 CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H33 1 C33 CONECT HC 1 CC CONECT HCA 1 CC CONECT HCB 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HOH3 1 OH3 CONECT HD 1 CD CONECT HDA 1 CD CONECT HDB 1 CD CONECT HNM 1 NM CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ 1 NQ CONECT HNQA 1 NQ CONECT HO66 1 O66 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT C50 4 NP C52 H50 H50A CONECT C52 4 C50 C53 H75 H76 CONECT C53 4 C52 N18 H77 H78 CONECT N18 3 C53 C54 H79 CONECT C54 4 N18 C55 H80 H81 CONECT C55 4 C54 C56 H82 H83 CONECT C56 4 C55 C571 H84 H85 CONECT C571 4 C56 N19 H86 H87 CONECT N19 3C571 C581 H88 CONECT C581 4 N19 C591 H89 H90 CONECT C591 4C581 C601 H91 H92 CONECT C601 4C591 N20 H93 H94 CONECT N20 3C601 H95 H96 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H75 1 C52 CONECT H76 1 C52 CONECT H77 1 C53 CONECT H78 1 C53 CONECT H79 1 N18 CONECT H80 1 C54 CONECT H81 1 C54 CONECT H82 1 C55 CONECT H83 1 C55 CONECT H84 1 C56 CONECT H85 1 C56 CONECT H86 1C571 CONECT H87 1C571 CONECT H88 1 N19 CONECT H89 1C581 CONECT H90 1C581 CONECT H91 1C591 CONECT H92 1C591 CONECT H93 1C601 CONECT H94 1C601 CONECT H95 1 N20 CONECT H96 1 N20 END HET BY6 199 HETSYN BY6 Bleomycin A6 HETNAM BY6 [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-ami HETNAM 2 BY6 no-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3 HETNAM 3 BY6 -oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2 HETNAM 4 BY6 S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylami HETNAM 5 BY6 no)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-th HETNAM 6 BY6 iazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino] HETNAM 7 BY6 -3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imida HETNAM 8 BY6 zol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl) HETNAM 9 BY6 oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] HETNAM 10 BY6 carbamate FORMUL BY6 C60 H96 N20 O21 S2 RESIDUE BYA 25 CONECT C2 3 C4 O3 O1 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C9 O8 CONECT C9 3 C7 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O8 1 C7 CONECT O3 2 C2 HO3 CONECT O1 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO3 1 O3 END HET BYA 25 HETNAM BYA N-(phenylcarbonyl)-beta-alanine FORMUL BYA C10 H11 N1 O3 RESIDUE BYC 96 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 S1P C2B O57 CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 C1B C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 3 C1B C3B C7B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5M N9A CONECT O4A 2 P2A HO4A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT O57 1 C1B CONECT O5A 1 P2A CONECT C5B 3 C4B C6B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5M 3 C4A C6A N7A CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5M N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C5B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5M C8A CONECT O7A 2 P3D HO7A CONECT C7B 3 C2B C6B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3D CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H1D 1 C1D CONECT H2A 1 C2A xxCONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P xxCONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P xxCONECT HO7A 1 O7A CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HN8P 1 N8P xxCONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET BYC 96 HETNAM BYC benzoyl coenzyme A FORMUL BYC C28 H40 N7 O17 P3 S1 RESIDUE BYE 36 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT F5 1 C21 CONECT C6 3 C5 C7 H4 CONECT F6 1 C21 CONECT C7 3 C2 C6 N8 CONECT F7 1 C21 CONECT N8 3 C7 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H5 CONECT C11 3 N8 C12 N13 CONECT C12 3 C10 C11 C16 CONECT N13 3 C11 C14 H6 CONECT C14 3 N13 N15 C18 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 O17 CONECT O17 1 C16 CONECT C18 4 C14 C19 H7 H8 CONECT C19 4 C18 C20 C21 H9 CONECT C20 4 C19 H10 H11 H12 CONECT C21 4 F5 F6 F7 C19 CONECT CL1 1 C2 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 N13 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 END HET BYE 36 HETNAM BYE 1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylprop HETNAM 2 BYE yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL BYE C15 H12 Cl1 F3 N4 O1 RESIDUE BYG 72 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT S1 2 CE6 CF4 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT CI 3 CL NA1 CF7 CONECT CL 3 CI NA3 CF4 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT CA1 4 C1 N1 CB1 HA1 CONECT NA1 2 CI OA2 CONECT CA2 4 C2 N2 CB2 HA2 CONECT OA2 2 NA1 NA3 CONECT CA3 4 C3 N3 HA3 HA3A CONECT NA3 2 CL OA2 CONECT OA3 1 NA4 CONECT NA4 3 OA3 OA4 CF7 CONECT OA4 1 NA4 CONECT OA5 2 CE1 HOA5 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT CE1 4 OA5 CE2 HE1 HE1A CONECT OE1 1 CD1 CONECT CE2 4 CE1 CE3 HE2 HE2A CONECT CE3 4 CE2 CE4 HE3 HE3A CONECT CE4 4 CE3 CE5 HE4 HE4A CONECT CE5 4 CE4 CE6 HE5 HE5A CONECT CE6 4 S1 CE5 HE6 HE6A CONECT CF4 4 S1 CL CF5 SG2 CONECT CF5 4 CF4 CF6 HF5 HF5A CONECT CF6 3 CF5 CF7 HF6 CONECT CF7 3 CI NA4 CF6 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 CB2 CF4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HOA5 1 OA5 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HE3 1 CE3 CONECT HE3A 1 CE3 CONECT HE4 1 CE4 CONECT HE4A 1 CE4 CONECT HE5 1 CE5 CONECT HE5A 1 CE5 CONECT HE6 1 CE6 CONECT HE6A 1 CE6 CONECT HF5 1 CF5 CONECT HF5A 1 CF5 CONECT HF6 1 CF6 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HO11 1 O11 CONECT HO32 1 O32 END HET BYG 72 HETNAM BYG L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7 HETNAM 2 BYG -nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteiny HETNAM 3 BYG lglycine FORMUL BYG C22 H32 N6 O10 S2 RESIDUE BYH 39 CONECT CAA 4 NAV HAA HAAA HAAB CONECT SAB 1 CAQ CONECT CAC 3 CAD CAG HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAC CAR HAG CONECT CAH 3 CAD CAS HAH CONECT CAI 3 CAE CAT HAI CONECT CAJ 3 CAF CAU HAJ CONECT CAK 4 CAL SAO HAK HAKA CONECT CAL 4 CAK NAW HAL HALA CONECT NAM 3 CAP CAR HNAM CONECT NAN 2 CAP CAS CONECT SAO 2 CAK CAP CONECT CAP 3 NAM NAN SAO CONECT CAQ 3 SAB NAV NAW CONECT CAR 3 CAG NAM CAS CONECT CAS 3 CAH NAN CAR CONECT CAT 3 CAI CAU NAV CONECT CAU 3 CAJ CAT NAW CONECT NAV 3 CAA CAQ CAT CONECT NAW 3 CAL CAQ CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM END HET BYH 39 HETNAM BYH 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3- HETNAM 2 BYH dihydro-2H-benzimidazole-2-thione FORMUL BYH C17 H16 N4 S2 RESIDUE BYM 24 CONECT C1 3 N2 C5 O7 CONECT C3 3 N2 S4 O6 CONECT C8 3 C9 C11 O10 CONECT C9 3 C8 C13 O12 CONECT C11 3 C8 C15 H11 CONECT C13 3 C9 C16 H13 CONECT C14 4 O10 O12 F17 F19 CONECT C15 3 C11 C16 C18 CONECT C16 3 C13 C15 H16 CONECT N2 3 C1 C3 HN2 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C18 CONECT O6 1 C3 CONECT O7 1 C1 CONECT O10 2 C8 C14 CONECT O12 2 C9 C14 CONECT F17 1 C14 CONECT C18 3 C15 C5 H18 CONECT F19 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 END HET BYM 24 HETNAM BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1 HETNAM 2 BYM ,3-THIAZOLIDINE-2,4-DIONE FORMUL BYM C11 H5 F2 N1 O4 S1 RESIDUE BYP 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 BR CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT BR 1 C3 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET BYP 53 HETNAM BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO HETNAM 2 BYP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BYP C21 H24 Br1 N5 O2 RESIDUE BYS 43 CONECT C1 4 C2 C5 C12 HC11 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HXT1 CONECT C5 4 C1 C6 HC51 HC52 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 C10 HC91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 H111 CONECT C12 4 C1 C13 C16 H121 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HXT2 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 O20 C23 CONECT O20 2 C19 C21 CONECT C21 4 O20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 3 C19 O22 C24 CONECT C24 3 C23 C25 H241 CONECT C25 3 C17 C24 H251 CONECT HC11 1 C1 CONECT HXT1 1 O4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT HXT2 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 END HET BYS 43 HETNAM BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID FORMUL BYS C19 H18 O6 RESIDUE BYZ 9 CONECT BR4 1 C4 CONECT C4 3 BR4 C5 C3 CONECT C5 3 C4 N1 H1 CONECT N1 3 C5 N2 H2 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 H3 CONECT H1 1 C5 CONECT H2 1 N1 CONECT H3 1 C3 END HET BYZ 9 HETNAM BYZ 4-bromo-1H-pyrazole FORMUL BYZ C3 H3 Br1 N2 RESIDUE BZ0 41 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CA0 HAG CONECT OAC 1 CA0 CONECT CA0 3 NAG OAC CAT CONECT CAT 3 CA0 CAS CAK CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAI HAR CONECT CAI 3 CAR CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAT CAJ HAK CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAG 1 NAG CONECT HAS 1 CAS CONECT HAK 1 CAK CONECT HAR 1 CAR CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET BZ0 41 HETNAM BZ0 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 BZ0 in-5-yl)benzamide FORMUL BZ0 C18 H16 N4 O3 RESIDUE BZ1 44 CONECT C3 4 C4 C2 H31 H32 CONECT C9 3 C10 C11 C8 CONECT C10 3 C9 S2 S3 CONECT C11 4 C9 C12 N1 H11 CONECT C12 4 C11 N3 H121 H122 CONECT S1 4 N2 O3 O4 C7 CONECT C4 4 C3 O1 H41 H42 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C5 N1 H61 H62 CONECT S2 2 C10 C7 CONECT N2 3 S1 HN21 HN22 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C7 3 S1 S2 C8 CONECT C8 3 C9 C7 H8 CONECT S3 4 C10 O2 O5 N3 CONECT O2 1 S3 CONECT O5 1 S3 CONECT N3 3 C12 S3 C2 CONECT N1 3 C11 C6 HN1 CONECT C2 4 C3 N3 H21 H22 CONECT O1 2 C4 C1 CONECT C1 4 O1 H11A H12 H13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BZ1 44 HETSYN BZ1 Brinzolamide HETNAM BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIEN HETNAM 2 BZ1 O[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL BZ1 C12 H21 N3 O5 S3 RESIDUE BZ2 18 CONECT OAA 2 CAI HOAA CONECT OAB 1 CAI CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAK HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAJ CAK HAG CONECT OAH 2 CAJ CAL CONECT CAI 3 OAA OAB CAJ CONECT CAJ 3 CAG OAH CAI CONECT CAK 3 CAE CAG CAL CONECT CAL 3 CAF OAH CAK CONECT HOAA 1 OAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET BZ2 18 HETNAM BZ2 1-benzofuran-2-carboxylic acid FORMUL BZ2 C9 H6 O3 RESIDUE BZ3 20 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 3 CAD NAG HAB CONECT CAC 3 CAE CAI HAC CONECT CAD 3 CAB CAJ HAD CONECT CAE 3 CAC CAK HAE CONECT CAF 3 CAI CAJ HAF CONECT NAG 3 CAB CAK HNAG CONECT OAH 2 CAA CAI CONECT CAI 3 CAC CAF OAH CONECT CAJ 3 CAD CAF CAK CONECT CAK 3 CAE NAG CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAG 1 NAG END HET BZ3 20 HETNAM BZ3 5-methoxy-1H-indole FORMUL BZ3 C9 H9 N1 O1 RESIDUE BZ5 39 CONECT CAK 3 CAT CAS HAK CONECT CAT 3 CAK CAI CAU CONECT CAI 3 CAT CAH HAI CONECT CAH 3 CAI CAR CAA CONECT CAR 3 CAH CAJ HAR CONECT CAJ 3 CAR CAU HAJ CONECT CAU 3 CAT CAJ SAO CONECT SAO 2 CAU CAS CONECT CAS 3 CAK SAO HAS CONECT OAN 1 CAQ CONECT CAQ 3 OAN CA0 CAW CONECT CAX 4 CAP CA0 OAF CAM CONECT CAP 3 CAX OAC OAB CONECT CA0 4 CAQ CAX CAA HA0 CONECT OAC 1 CAP CONECT OAB 2 CAP HAB CONECT OAF 2 CAX HAF CONECT CAM 4 CAX CAV HAM1 HAM2 CONECT CAV 4 CAM OAD CAW HAV CONECT OAD 2 CAV HAD CONECT CAW 4 CAQ CAV OAE HAW CONECT OAE 2 CAW HAE CONECT CAA 4 CAH CA0 HAA1 HAA2 CONECT HAK 1 CAK CONECT HAS 1 CAS CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAJ 1 CAJ CONECT HA0 1 CA0 CONECT HAW 1 CAW CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB 1 OAB CONECT HAV 1 CAV CONECT HAD 1 OAD CONECT HAE 1 OAE END HET BZ5 39 HETNAM BZ5 (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-tri HETNAM 2 BZ5 hydroxy-3-oxocyclohexane-1-carboxylic acid FORMUL BZ5 C16 H16 O6 S1 RESIDUE BZ8 36 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 O33 CONECT C13 3 C14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 CAA H341 H342 CONECT CL 1 C24 CONECT CAA 4 C34 HAA1 HAA2 HAA3 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET BZ8 36 HETNAM BZ8 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BE HETNAM 2 BZ8 NZENE-1,3-DIOL FORMUL BZ8 C16 H13 Cl1 N2 O3 S1 RESIDUE BZ9 59 CONECT N1 3 C9 C3 HN1 CONECT C4 3 C5 N2 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C10 3 C15 C17 C11 CONECT C13 3 C14 C12 H13 CONECT C15 3 C10 C14 H15 CONECT C17 3 C10 O33 C18 CONECT C20 3 C19 C11 N16 CONECT C21 3 C22 C26 C28 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 N25 H24 CONECT C26 3 C21 N25 O33 CONECT C28 3 C21 N27 C29 CONECT C35 4 N34 H35 H35A H221 CONECT N34 3 C35 C32 H231 CONECT C32 3 N34 N27 N31 CONECT N27 2 C28 C32 CONECT N31 2 C32 C30 CONECT C30 3 N31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C23 3 C22 C24 H23 CONECT N25 2 C24 C26 CONECT O33 2 C17 C26 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H36 H36A H36B CONECT C19 3 C20 C18 H19 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C20 C12 CONECT N16 3 C20 C9 HN16 CONECT C9 3 N1 N16 N2 CONECT N2 2 C4 C9 CONECT C3 3 N1 C4 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H23 1 C23 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT HN1 1 N1 CONECT H221 1 C35 CONECT H231 1 N34 END HET BZ9 59 HETNAM BZ9 N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi HETNAM 2 BZ9 n-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine FORMUL BZ9 C28 H23 N7 O1 RESIDUE BZA 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C2A C4A CONECT C2A 3 C3A C1A H2A CONECT C4A 3 C4C C3A C4B CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4B C5B H5A CONECT C4B 3 C4A C5A C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C5A C6A C9B CONECT C9B 3 C5B C9A C10 CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C9B C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET BZA 37 HETNAM BZA 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL FORMUL BZA C18 H16 O3 RESIDUE BZB 19 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO11 CONECT O2 2 B HO21 CONECT C1 3 B C2 S CONECT C2 3 C1 C3 HC21 CONECT C8 3 C3 C7 S CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 HC71 CONECT S 2 C1 C8 CONECT C4 3 C3 C5 HC41 CONECT C6 3 C7 C5 HC61 CONECT C5 3 C4 C6 HC51 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT HC21 1 C2 CONECT HC71 1 C7 CONECT HC41 1 C4 CONECT HC61 1 C6 CONECT HC51 1 C5 END HET BZB 19 HETNAM BZB BENZO[B]THIOPHENE-2-BORONIC ACID FORMUL BZB C8 H7 B1 O2 S1 RESIDUE BZC 33 CONECT C1 3 N2 C5 C4 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C19 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C1 N4 C7 CONECT C7 3 C5 C6 H7 CONECT C4 3 C1 C2 C8 CONECT C19 3 C3 C11 C12 CONECT C2 3 C4 C6 H2 CONECT C6 3 C7 C2 H6 CONECT C8 3 C4 N1 O1 CONECT N1 3 C8 HN11 HN12 CONECT O1 1 C8 CONECT C11 3 C19 C13 H11 CONECT C12 3 C19 C17 H12 CONECT C13 3 C11 O2 C15 CONECT O2 2 C13 C18 CONECT C15 3 C13 C17 H15 CONECT C17 3 C12 C15 H17 CONECT C18 4 O2 H181 H182 H183 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET BZC 33 HETNAM BZC 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE FORMUL BZC C15 H13 N3 O2 RESIDUE BZD 41 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET BZD 41 HETNAM BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA FORMUL BZD C14 H18 N2 O7 RESIDUE BZE 23 CONECT N13 3 C8 H1 H2 CONECT C8 3 N13 N11 N4 CONECT N11 2 C8 C7 CONECT C7 3 N11 N12 N3 CONECT N12 3 C7 H3 H4 CONECT N3 2 C7 C1 CONECT N4 2 C8 C1 CONECT C1 3 N3 N4 C2 CONECT C2 3 C1 C6 C5 CONECT C6 3 C2 C10 H5 CONECT C10 3 C6 C14 H6 CONECT C14 3 C10 C9 H7 CONECT C9 3 C14 C5 H8 CONECT C5 3 C2 C9 H9 CONECT H1 1 N13 CONECT H2 1 N13 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C9 CONECT H9 1 C5 END HET BZE 23 HETSYN BZE BENZOGUANAMINE HETNAM BZE 6-phenyl-1,3,5-triazine-2,4-diamine FORMUL BZE C9 H9 N5 RESIDUE BZF 15 CONECT O1 2 C2 C7A CONECT C2 3 O1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 O1 C3A C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET BZF 15 HETNAM BZF BENZOFURAN FORMUL BZF C8 H6 O1 RESIDUE BZG 50 CONECT P 4 O1P O2P O5' OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT CZ1 3 CT1 CE HZ1 CONECT CT1 3 CZ1 CI HT1 CONECT CI 3 CT1 CT2 HI CONECT CT2 3 CI CZ2 HT2 CONECT CZ2 3 CT2 CE HZ2 CONECT CE 3 CZ1 CZ2 CW CONECT CW 4 CE OL HWC1 HWC2 CONECT OL 2 CW CK CONECT CK 3 OL NJ CM CONECT NJ 2 CK CH CONECT CH 3 NJ NI NG CONECT NI 3 CH HIN1 HIN2 CONECT NG 2 CH CF CONECT CF 3 NG CM NE CONECT CM 3 CK CF NN CONECT NN 2 CM CO CONECT CO 3 NN NE HO CONECT NE 3 CF CO CT' CONECT CT' 4 NE OS' CP' HT' CONECT OS' 2 CT' C4' CONECT CP' 4 CT' C3' HP'1 HP'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 OS' C5' C3' H4' CONECT C3' 4 CP' C4' O3' H3' CONECT O3' 2 C3' HA CONECT OXT 2 P HOT xxCONECT H1P 1 O1P xxCONECT HOT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HZ1 1 CZ1 CONECT HT1 1 CT1 CONECT HI 1 CI CONECT HT2 1 CT2 CONECT HZ2 1 CZ2 CONECT HWC1 1 CW CONECT HWC2 1 CW CONECT HIN1 1 NI CONECT HIN2 1 NI CONECT HO 1 CO CONECT HT' 1 CT' CONECT HP'1 1 CP' CONECT HP'2 1 CP' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' END HET BZG 50 HETSYN BZG O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE HETNAM BZG 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-P HETNAM 2 BZG ENTOFURANOSYL)-9H-PURIN-2-AMINE FORMUL BZG C17 H20 N5 O7 P1 RESIDUE BZH 33 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 N1 C4 CONECT N1 3 C9 C2 HN1 CONECT C2 3 N1 N10 N3 CONECT N10 3 C2 H101 H102 CONECT N3 2 C2 C4 CONECT C4 3 C9 N3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N11 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 O19 C13 CONECT O19 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O18 O17 CONECT O18 2 C16 HO18 CONECT O17 1 C16 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO18 1 O18 END HET BZH 33 HETNAM BZH 5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC HETNAM 2 BZH ACID FORMUL BZH C12 H14 N4 O3 RESIDUE BZI 15 CONECT N1 3 C2 C7A HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C3A CONECT C3A 3 N3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C3A C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET BZI 15 HETNAM BZI BENZIMIDAZOLE FORMUL BZI C7 H6 N2 RESIDUE BZM 28 CONECT C8 4 O8 C9 H82 H81 CONECT O8 2 C8 C7 CONECT C7 3 O8 O7 C6 CONECT O7 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C10 3 C9 C11 H10 CONECT C13 3 C14 C12 H13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET BZM 28 HETNAM BZM BENZOIC ACID PHENYLMETHYLESTER FORMUL BZM C14 H12 O2 RESIDUE BZN 61 CONECT C2 4 C3 N1 H2 H2A CONECT C3 4 C2 C4 C15 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 N1 H5 H5A CONECT C6 4 C4 O7 H6 H6A CONECT N1 3 C2 C5 HN1 CONECT C15 4 C3 N16 H15 H15A CONECT N16 3 C15 C24 S17 CONECT C24 4 N16 C25 H24 H24A CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H27 H27A H27B CONECT C26 4 C25 H26 H26A H26B CONECT S17 4 N16 O29 O28 C18 CONECT O29 1 S17 CONECT O28 1 S17 CONECT C18 3 S17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET BZN 61 HETSYN BZN N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-i HETSYN 2 BZN sobutyl-benzene sulfonamide HETNAM BZN N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl HETNAM 2 BZN )-N-(2-methylpropyl)benzenesulfonamide FORMUL BZN C23 H32 N2 O3 S1 RESIDUE BZO 18 CONECT C1 3 O1 O2 H11 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET BZO 18 HETNAM BZO CARBOBENZOXY GROUP FORMUL BZO C8 H8 O2 RESIDUE BZP 19 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET BZP 19 HETNAM BZP N1-CARBOXYPIPERAZINE FORMUL BZP C5 H10 N2 O2 RESIDUE BZQ 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C9 O CONECT C8 3 C9 C13 H8 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BZQ 24 HETSYN BZQ BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; HETSYN 2 BZQ DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL- HETSYN 3 BZQ (9CI); PHENYL KETONE; WLN: RVR HETNAM BZQ DIPHENYLMETHANONE FORMUL BZQ C13 H10 O1 RESIDUE BZR 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C2A C4A CONECT C2A 3 C3A C1A H2A CONECT C4A 3 C4C C3A C4B CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4B C5B H5A CONECT C4B 3 C4A C5A C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C5A C6A C9B CONECT C9B 3 C5B C9A C10 CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C9B C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET BZR 37 HETNAM BZR 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL FORMUL BZR C18 H16 O3 RESIDUE BZS 27 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 CA H21 H22 CONECT CA 4 C2 C CB HA CONECT C 3 CA O3 O4 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C CONECT O4 2 C HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO2 1 O2 CONECT HO4 1 O4 END HET BZS 27 HETNAM BZS L-BENZYLSUCCINIC ACID FORMUL BZS C11 H12 O4 RESIDUE BZT 73 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 BR1 CONECT C19 3 C32 C21 C31 CONECT C21 3 C11 C19 H21 CONECT BR1 1 C32 CONECT C31 4 C19 N2 H311 H312 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C31 C26 C27 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C34 4 C24 N3 H341 H342 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HO1 1 O1 END HET BZT 73 HETNAM BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLI HETNAM 2 BZT DIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL FORMUL BZT C32 H35 Br1 N2 O2 S1 RESIDUE BZU 44 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N16 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 C15 O13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HN11 HN12 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT N16 3 C10 C17 HN6 CONECT O13 2 C12 C14 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN11 1 N21 CONECT HN12 1 N21 CONECT H4 1 C4 CONECT HN6 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET BZU 44 HETNAM BZU (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-th HETNAM 2 BZU ieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide FORMUL BZU C12 H21 N3 O5 S3 RESIDUE BZX 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT O10 2 C2 HO10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO10 1 O10 END HET BZX 16 HETNAM BZX 1,3-benzodioxol-5-ol FORMUL BZX C7 H6 O3 RESIDUE BZZ 19 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C1 CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT NX1 3 NX2 C1 HNX1 CONECT NX2 3 NX1 HX21 HX22 CONECT C1 4 C3' NX1 H11 H12 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HNX1 1 NX1 CONECT HX21 1 NX2 CONECT HX22 1 NX2 CONECT H11 1 C1 CONECT H12 1 C1 END HET BZZ 19 HETNAM BZZ BENZYLHYDRAZINE FORMUL BZZ C7 H10 N2 RESIDUE C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C 35 HETNAM C CYTIDINE-5'-MONOPHOSPHATE FORMUL C C9 H14 N3 O8 P1 RESIDUE C00 40 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C4 H2 CONECT C6 3 C8 C21 C4 CONECT C8 3 C6 C15 C10 CONECT C13 4 C10 H13 H13A H13B CONECT C15 3 C8 N19 O17 CONECT C26 3 C28 C36 N19 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C32 C45 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C26 C34 O39 CONECT C41 3 C46 C42 H41 CONECT O23 1 C21 CONECT C21 3 C6 O23 N19 CONECT C4 3 C2 C6 H4 CONECT N19 3 C15 C26 C21 CONECT O17 1 C15 CONECT C10 3 C1 C8 C13 CONECT O39 2 C36 HO39 CONECT C45 3 C30 C46 C44 CONECT C46 3 C41 C45 H46 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C41 C43 H42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H41 1 C41 CONECT H4 1 C4 CONECT HO39 1 O39 CONECT H46 1 C46 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 END HET C00 40 HETNAM C00 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H HETNAM 2 C00 )-dione FORMUL C00 C21 H15 N1 O3 RESIDUE C01 61 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 O36 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 C5 O8 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT O8 2 C4 N9 CONECT N9 3 O8 C10 C11 CONECT C10 3 C5 N9 O15 CONECT C11 4 N9 H111 H112 H113 CONECT O15 1 C10 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 H201 H202 H203 CONECT C26 4 C1 C27 H261 H262 CONECT C27 4 C26 C30 H271 H272 CONECT C30 4 C27 H301 H302 H303 CONECT O36 2 C2 C37 CONECT C37 4 O36 C38 C39 H37 CONECT C38 3 C37 C40 C44 CONECT C39 3 C37 O60 O61 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 C49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C38 C43 H44 CONECT C49 4 C42 C50 C54 H49 CONECT C50 4 C49 H501 H502 H503 CONECT C54 4 C49 H541 H542 H543 CONECT O60 1 C39 CONECT O61 1 C39 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET C01 61 HETSYN C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST HETNAM C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2 HETNAM 2 C01 ,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE FORMUL C01 C25 H30 N1 O5 1- RESIDUE C02 51 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN31 HN32 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C20 CONECT C14 3 C13 N15 C17 CONECT N15 3 C11 C14 C16 CONECT C16 4 N15 H161 H162 H163 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N21 CONECT C20 3 C13 C19 H20 CONECT N21 3 C19 S22 H21N CONECT S22 4 N21 C23 O29 O30 CONECT C23 3 S22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 1 S22 CONECT O30 1 S22 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21N 1 N21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET C02 51 HETNAM C02 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-Y HETNAM 2 C02 LMETHYL)-BENZAMIDINE FORMUL C02 C22 H21 N5 O2 S1 RESIDUE C03 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O19 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 N12 C14 CONECT N12 3 C4 C11 C18 CONECT C13 3 C10 N46 C49 CONECT C14 4 C11 H141 H142 H143 CONECT C18 4 N12 C24 H181 H182 CONECT O19 2 C6 C20 CONECT C20 4 O19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 3 C18 C27 C31 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 O36 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 CL1 CONECT CL1 1 C31 CONECT O36 2 C28 C37 CONECT C37 4 O36 C38 C42 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C42 3 C37 O44 O45 CONECT O44 1 C42 CONECT O45 2 C42 HO45 CONECT N46 2 C13 O47 CONECT O47 2 N46 C48 CONECT C48 3 O47 C49 C50 CONECT C49 3 C13 C48 C53 CONECT C50 3 C48 C51 H50 CONECT C51 3 C50 C52 O57 CONECT C52 3 C51 C53 H52 CONECT C53 3 C49 C52 H53 CONECT O57 2 C51 C58 CONECT C58 4 O57 H581 H582 H583 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO45 1 O45 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 END HET C03 62 HETNAM C03 (2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL HETNAM 2 C03 )-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PH HETNAM 3 C03 ENOXY)PROPANOIC ACID FORMUL C03 C28 H22 Cl1 F3 N2 O6 RESIDUE C04 45 CONECT C1 3 C2 H1 H1A CONECT N1 3 C4 C5 C7 CONECT O1 1 C7 CONECT S1 2 C13 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C8 HN2 CONECT O2 1 C8 CONECT S2 2 C5 C15 CONECT C3 3 C2 C4 C15 CONECT N3 2 O3 C9 CONECT O3 2 N3 C10 CONECT C4 3 N1 C3 C16 CONECT N4 2 C12 C14 CONECT O4 2 C11 HO4 CONECT C5 4 N1 S2 C6 H5 CONECT N5 3 C14 HN5 HN5A CONECT O5 1 C11 CONECT C6 4 N2 C5 C7 H6 CONECT O6 2 C16 HO6 CONECT C7 3 N1 O1 C6 CONECT O7 1 C16 CONECT C8 3 N2 O2 C9 CONECT C9 3 N3 C8 C12 CONECT C10 4 O3 C11 H10 H10A CONECT C11 3 O4 O5 C10 CONECT C12 3 N4 C9 C13 CONECT C13 3 S1 C12 H13 CONECT C14 3 S1 N4 N5 CONECT C15 4 S2 C3 H15 H15A CONECT C16 3 C4 O6 O7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET C04 45 HETSYN C04 Cefixime HETNAM C04 (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carbo HETNAM 2 C04 xymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1- HETNAM 3 C04 azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL C04 C16 H15 N5 O7 S2 RESIDUE C07 42 CONECT O1 1 C7 CONECT C7 3 O1 C8 N CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C12 H1 H2 CONECT C12 4 C13 C11 H3 H4 CONECT C11 4 C12 C10 H5 H6 CONECT C10 4 C11 C9 H7 H8 CONECT C9 3 C8 C10 C14 CONECT C14 3 C9 C17 C15 CONECT C17 3 C14 N3 N CONECT N3 2 C17 C16 CONECT C16 3 N3 N2 H9 CONECT N2 2 C16 C15 CONECT C15 3 C14 N2 N1 CONECT N1 3 C15 H10 H11 CONECT N 3 C7 C17 C2 CONECT C2 3 N C3 C1 CONECT C3 3 C2 C4 H12 CONECT C4 3 C3 O C5 CONECT O 2 C4 H13 CONECT C5 3 C4 C6 H14 CONECT C6 3 C5 C1 H15 CONECT C1 3 C2 C6 C CONECT C 4 C1 H16 H17 H18 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C16 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C3 CONECT H13 1 O CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C CONECT H17 1 C CONECT H18 1 C END HET C07 42 HETNAM C07 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydr HETNAM 2 C07 opyrimido[4,5-c]isoquinolin-6(5H)-one FORMUL C07 C18 H18 N4 O2 RESIDUE C08 60 CONECT C01 3 C02 C22 H01 CONECT C02 3 C01 C03 N01 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N01 CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT N01 3 C02 C05 B CONECT B 4 N01 F01 N02 F02 CONECT F01 1 B CONECT N02 3 B C14 C22 CONECT C14 3 N02 C15 C20 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O01 O02 CONECT O01 2 C19 HO01 CONECT O02 1 C19 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C01 N02 C21 CONECT F02 1 B CONECT H01 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO01 1 O01 CONECT H20 1 C20 CONECT H21 1 C21 END HET C08 60 HETSYN C08 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pe HETSYN 2 C08 ntanoic acid HETNAM C08 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylide HETNAM 2 C08 ne]-2H-pyrrol-5-yl-kappaN}pentanoato)boron FORMUL C08 C22 H31 B1 F2 N2 O2 RESIDUE C09 32 CONECT N 3 C H1 H2 CONECT C 3 N C4 N1 CONECT C4 3 C N2 C3 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 N3 CONECT C6 4 C5 O H4 H5 CONECT O 2 C6 C7 CONECT C7 4 O C8 H6 H7 CONECT C8 4 C7 H8 H9 H10 CONECT N3 3 C5 C3 H3 CONECT C3 3 C4 N3 C2 CONECT C2 3 C3 C9 C1 CONECT C9 3 C2 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C10 C12 H14 CONECT C12 3 C11 C1 H15 CONECT C1 3 C2 C12 N1 CONECT N1 2 C C1 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H3 1 N3 END HET C09 32 HETSYN C09 CL097 HETNAM C09 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine FORMUL C09 C13 H14 N4 O1 RESIDUE C0E 26 CONECT OA2 2 CA1 HOA2 CONECT CA1 3 OA2 OA1 CA2 CONECT OA1 1 CA1 CONECT CA2 3 CA1 OA3 CA3 CONECT OA3 2 CA2 HOA3 CONECT CA3 3 CA2 FA3 CA4 CONECT FA3 1 CA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 OA4 CB1 CONECT OA4 1 CA6 CONECT CB1 3 CA6 CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 FB4 CB5 CONECT FB4 1 CB4 CONECT CB5 3 CB6 CB4 HB5 CONECT HOA2 1 OA2 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 END HET C0E 26 HETNAM C0E 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-die HETNAM 2 C0E noic acid FORMUL C0E C12 H8 F2 O4 RESIDUE C0K 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F19 CONECT C6 3 C1 C5 F20 CONECT C7 4 C3 P8 C12 H7 CONECT P8 4 C7 O9 O10 O11 CONECT O9 2 P8 HO9 CONECT O10 1 P8 CONECT O11 2 P8 HO11 CONECT C12 4 C7 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 O18 CONECT C17 4 N16 H17 H17A H17B CONECT O18 2 N16 HO18 CONECT F19 1 C5 CONECT F20 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 xxCONECT HO9 1 O9 xxCONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO18 1 O18 END HET C0K 34 HETNAM C0K {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4 HETNAM 2 C0K -oxobutyl}phosphonic acid FORMUL C0K C11 H14 F2 N1 O5 P1 RESIDUE C0M 62 CONECT C1 4 C2 C6 H11 H12 CONECT C2 3 C1 C3 C7 CONECT O26 1 C25 CONECT C25 3 O26 C27 N5 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C34 C30 CONECT C34 4 N29 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 N29 C31 H301 H302 CONECT N5 3 C25 C6 C4 CONECT C6 4 C1 N5 H61 H62 CONECT C4 4 N5 C3 H41 H42 CONECT C3 3 C2 C4 S9 CONECT S9 2 C3 C8 CONECT C8 3 S9 C7 N12 CONECT C7 3 C2 C8 C10 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C17 H24 CONECT C17 3 C18 C16 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN12 1 N12 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET C0M 62 HETNAM C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRA HETNAM 2 C0M HYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE FORMUL C0M C27 H28 N4 O2 S1 RESIDUE C0P 42 CONECT N1 3 C2 H11N H12N CONECT C2 3 N1 N3 N8 CONECT N3 2 C2 C4 CONECT C4 3 N3 CL5 C6 CONECT CL5 1 C4 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 N8 C9 CONECT N8 2 C2 C7 CONECT C9 3 C7 C10 C25 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C22 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C17 C21 CONECT C17 4 N15 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 N15 C20 H211 H212 CONECT C22 3 C11 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C9 C24 CL26 CONECT CL26 1 C25 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 C24 END HET C0P 42 HETNAM C0P 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHEN HETNAM 2 C0P YL]PYRIMIDIN-2-AMINE FORMUL C0P C16 H17 Cl3 N4 O2 RESIDUE C0R 55 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O3 CONECT C21 4 C20 O4 H211 H212 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 1 C20 CONECT O4 2 C21 HO4 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET C0R 55 HETSYN C0R (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE HETNAM C0R CORTICOSTERONE FORMUL C0R C21 H30 O4 RESIDUE C0T 66 CONECT C1 3 O1 C2 C6 CONECT N1 3 C2 C7 HN1 CONECT O1 1 C1 CONECT S1 2 S2 C17 CONECT C2 3 C1 N1 C3 CONECT N2 3 O6 C22 H27 CONECT O2 1 C7 CONECT S2 2 S1 S3 CONECT C3 3 C2 C4 C15 CONECT O3 2 C7 C8 CONECT S3 2 S2 C18 CONECT C4 3 C3 C5 C16 CONECT O4 2 C5 HO4 CONECT C5 4 C4 O4 C6 C9 CONECT O5 2 C15 C19 CONECT C6 4 C1 C5 H6 H6A CONECT O6 2 N2 H28 CONECT C7 3 N1 O2 O3 CONECT O7 2 C19 C23 CONECT C8 4 O3 H8 H8A H8B CONECT O8 2 C20 HO8 CONECT C9 2 C5 C10 CONECT O9 2 C21 HO9 CONECT C10 2 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 C3 O5 C14 H15 CONECT C16 3 C4 C17 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S3 H18 H18A H18B CONECT C19 4 O5 O7 C20 H19 CONECT C20 4 O8 C19 C21 H20 CONECT C21 4 O9 C20 C22 H21 CONECT C22 4 N2 C21 C23 H22 CONECT C23 4 O7 C22 C24 H23 CONECT C24 4 C23 H24 H24A H24B CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 N2 CONECT H28 1 O6 END HET C0T 66 HETSYN C0T methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino) HETSYN 2 C0T -beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltris HETSYN 3 C0T ulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-die HETSYN 4 C0T ne-2,6-diyn-10-yl}carbamate HETNAM C0T Calicheamicin T0 FORMUL C0T C24 H28 N2 O9 S3 RESIDUE C0Y 40 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 O11 CONECT O11 2 C10 H11 CONECT C12 3 C7 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 END HET C0Y 40 HETNAM C0Y (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE FORMUL C0Y C15 H21 N1 O3 RESIDUE C0Z 59 CONECT O3 1 C25 CONECT C25 3 O3 N2 C14 CONECT N2 3 C25 C8 C12 CONECT C8 3 N2 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 C3 CONECT C6 3 C7 C11 C5 CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C11 C4 N1 H3 CONECT N1 3 C3 C2 C1 CONECT C2 4 N1 H21C H22C H23C CONECT C1 4 N1 H11C H12C H13C CONECT C14 4 C25 C13 N3 H14 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N2 C13 H121 H122 CONECT N3 3 C14 S1 HA CONECT S1 4 N3 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C24 C16 CONECT C24 3 C15 C23 H24 CONECT C23 3 C24 C18 C22 CONECT C18 3 C23 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 CL1 C19 CONECT CL1 1 C20 CONECT C19 3 C18 C20 H19 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HA 1 N3 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET C0Z 59 HETNAM C0Z 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H HETNAM 2 C0Z -INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFON HETNAM 3 C0Z AMIDE FORMUL C0Z C25 H26 Cl1 N3 O3 S1 RESIDUE C10 75 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 H29 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 END HET C10 75 HETNAM C10 HEXAETHYLENE GLYCOL MONODECYL ETHER FORMUL C10 C22 H46 O7 RESIDUE C11 51 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT P 4 C1 O1P O2P HP CONECT O1P 1 P CONECT O2P 2 P CY1 CONECT CY1 4 O2P CY2 HY11 HY12 CONECT CY2 4 CY1 CY3 HY21 HY22 CONECT CY3 4 CY2 CY4 HY31 HY32 CONECT CY4 4 CY3 HY41 HY42 HY43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HP 1 P CONECT HY11 1 CY1 CONECT HY12 1 CY1 CONECT HY21 1 CY2 CONECT HY22 1 CY2 CONECT HY31 1 CY3 CONECT HY32 1 CY3 CONECT HY41 1 CY4 CONECT HY42 1 CY4 CONECT HY43 1 CY4 END HET C11 51 HETNAM C11 UNDECYL-PHOSPHINIC ACID BUTYL ESTER FORMUL C11 C15 H33 O2 P1 RESIDUE C12 40 CONECT C1 3 N2 N3 CA1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CG1 OG1 CA1 HB1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET C12 40 HETSYN C12 PEPTIDE DERIVED CHROMOPHORE HETNAM C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OX HETNAM 2 C12 OETHYL)-1H-IMIDAZOL-5-OLATE FORMUL C12 C15 H18 N3 O4 1- RESIDUE C13 42 CONECT OAA 1 CAS CONECT CLB 1 CAT CONECT CLC 1 CAU CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAW HAG CONECT CAH 3 CAF CAW HAH CONECT CAI 3 CAT CAU HAI CONECT CAJ 3 CAT CAV HAJ CONECT CAK 3 CAU CAV HAK CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL NAP HAM HAMA CONECT CAN 4 CAL NAQ HAN HANA CONECT CAO 4 NAP CAV HAO HAOA CONECT NAP 3 CAM CAO HNAP CONECT NAQ 3 CAN CAS HNAQ CONECT NAR 3 CAS CAW HNAR CONECT CAS 3 OAA NAQ NAR CONECT CAT 3 CLB CAI CAJ CONECT CAU 3 CLC CAI CAK CONECT CAV 3 CAJ CAK CAO CONECT CAW 3 CAG CAH NAR CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR END HET C13 42 HETNAM C13 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea FORMUL C13 C17 H19 Cl2 N3 O1 RESIDUE C14 44 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET C14 44 HETNAM C14 TETRADECANE FORMUL C14 C14 H30 RESIDUE C15 60 CONECT C1 4 C2 S1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 N1 H3C1 H3C2 CONECT C5 4 C6 H5C1 H5C2 H5C3 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT N1 4 C3 C1N C2N C16 CONECT C1N 4 N1 HCN1 HCN2 HCN3 CONECT C2N 4 N1 HCN4 HCN5 HCN6 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 H3S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HCN1 1 C1N CONECT HCN2 1 C1N CONECT HCN3 1 C1N CONECT HCN4 1 C2N CONECT HCN5 1 C2N CONECT HCN6 1 C2N CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3S 1 O3S END HET C15 60 HETNAM C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE FORMUL C15 C17 H38 N1 O3 S1 1+ RESIDUE C16 30 CONECT N41 1 C39 CONECT C39 2 N41 C32 CONECT C32 3 C39 C30 C34 CONECT C30 3 C32 C28 H30 CONECT C28 3 C30 C26 H28 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C26 H36 CONECT C26 3 C28 C36 N19 CONECT N19 3 C26 C21 C15 CONECT C21 3 N19 O23 C6 CONECT O23 1 C21 CONECT C6 3 C21 C4 C8 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C15 3 N19 O17 C8 CONECT O17 1 C15 CONECT C8 3 C6 C15 C10 CONECT C10 3 C8 C13 C1 CONECT C13 4 C10 H13 H13A H13B CONECT C1 3 C2 C10 H1 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H1 1 C1 END HET C16 30 HETNAM C16 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz HETNAM 2 C16 onitrile FORMUL C16 C16 H10 N2 O2 RESIDUE C17 33 CONECT O2C 1 C2 CONECT C2 3 O2C O1 C3 CONECT O1 2 C2 C9 CONECT C9 3 O1 C10 C8 CONECT C10 3 C9 C4 C5 CONECT C4 3 C10 C4C C3 CONECT C4C 3 C4 O4C H4' CONECT O4C 1 C4C CONECT C3 3 C2 C4 H3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O7C CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 H5 CONECT O7C 2 C7 C7B CONECT C7B 4 O7C C1B H7B1 H7B2 CONECT C1B 3 C7B C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B CL3 C2B CONECT CL3 1 C3B CONECT C2B 3 C1B C3B H2B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H4' 1 C4C END HET C17 33 HETNAM C17 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYD HETNAM 2 C17 E FORMUL C17 C17 H11 Cl1 O4 RESIDUE C18 39 CONECT O2C 1 C2 CONECT C2 3 O2C O1 C3 CONECT O1 2 C2 C9 CONECT C9 3 O1 C10 C8 CONECT C10 3 C9 C4 C5 CONECT C4 3 C10 C4C C3 CONECT N4C 3 C4C C4N H4C CONECT C4C 4 C4 N4C H4C1 H4C2 CONECT C4N 4 N4C H4N1 H4N2 H4N3 CONECT C3 3 C2 C4 H3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O7C CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 H5 CONECT O7C 2 C7 C7B CONECT C7B 4 O7C C1B H7B1 H7B2 CONECT C1B 3 C7B C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B CL3 C2B CONECT CL3 1 C3B CONECT C2B 3 C1B C3B H2B CONECT H3 1 C3 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C 1 N4C CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H4N3 1 C4N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B END HET C18 39 HETNAM C18 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHRO HETNAM 2 C18 MEN-2-ONE FORMUL C18 C18 H16 Cl1 N1 O3 RESIDUE C19 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N5 C11 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N15 CONECT C8 3 C3 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C4 C10 H11 CONECT N15 3 C6 HN15 HN1A CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 N18 O26 CONECT N18 3 C17 C19 C27 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 H22 H22A H22B CONECT O26 1 C17 CONECT C27 3 N18 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C36 CONECT C31 3 C30 C32 N38 CONECT C32 3 C27 C31 H32 CONECT C36 4 C30 C37 C41 C45 CONECT C37 4 C36 N38 H37 H37A CONECT N38 3 C31 C37 HN38 CONECT C41 4 C36 H41 H41A H41B CONECT C45 4 C36 H45 H45A H45B CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET C19 53 HETNAM C19 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl) HETNAM 2 C19 -4-methylpyridin-2(1H)-one FORMUL C19 C24 H23 N5 O1 RESIDUE C1A 46 CONECT C1 4 C2 H1 H20 H21 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C8 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C5 C6 CONECT C6 3 S1 N1 N2 CONECT N1 2 C6 HN1 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 N3 N4 CONECT N3 2 C7 HN3 CONECT N4 3 C7 HN41 HN42 CONECT C8 3 C4 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 4 C11 S2 H121 H122 CONECT S2 2 C12 C13 CONECT C13 3 S2 N5 N6 CONECT N5 2 C13 HN5 CONECT N6 3 C13 C14 HN6 CONECT C14 3 N6 N7 N8 CONECT N7 2 C14 HN7 CONECT N8 3 C14 HN81 HN82 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H1 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H31 1 C3 END HET C1A 46 HETSYN C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]S HETSYN 2 C1A ULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)M HETSYN 3 C1A ETHYL]IMIDOTHIOCARBAMATE HETNAM C1A (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carba HETNAM 2 C1A mimidoylcarbamimidothioate) FORMUL C1A C14 H22 N8 S2 RESIDUE C1B 63 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31' CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 2 CWX H34' CONECT C6X 4 CVX C7X H421 H422 CONECT C7X 3 C6X O8X O9X CONECT O8X 2 C7X H44' CONECT O9X 1 C7X CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B O2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C51 C6B CONECT C51 4 C5B N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 H551 H552 CONECT C6B 3 C1B C5B H6B CONECT O2B 2 C2B H2B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H31' 1 CVX CONECT H34' 1 OYX CONECT H421 1 C6X CONECT H422 1 C6X CONECT H44' 1 O8X CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H551 1 N55 CONECT H552 1 N55 CONECT H6B 1 C6B CONECT H2B 1 O2B END HET C1B 63 HETNAM C1B (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'- HETNAM 2 C1B DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID FORMUL C1B C26 H24 N6 O7 RESIDUE C1C 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C24 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C21 CONECT C17 3 C12 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 H20 CONECT C21 3 C16 O22 O23 CONECT O22 2 C21 HO22 CONECT O23 1 C21 CONECT C24 3 C9 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT HO26 1 O26 END HET C1C 40 HETSYN C1C 1-(2-carboxynaphth-1yl)-2-naphthoic acid HETNAM C1C 1,1'-binaphthalene-2,2'-dicarboxylic acid FORMUL C1C C22 H14 O4 RESIDUE C1D 61 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 F13 F14 CONECT C12 4 C11 N15 H121 H122 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C12 C18 H15 CONECT C18 3 N15 C19 N23 CONECT C19 4 C18 N20 O42 H119 CONECT N20 3 C19 C21 C24 CONECT C21 3 N20 C22 CL43 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 4 N20 C25 H241 H242 CONECT C25 4 C24 N28 H251 H252 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C33 C37 H330 CONECT C33 4 C30 C34 H33 H331 CONECT C34 4 C33 C35 H34 H341 CONECT C2 4 C37 H2C1 H2C2 H2C3 CONECT C35 4 C34 N6 N29 H335 CONECT C37 4 C30 C2 N29 H337 CONECT O42 2 C19 H42 CONECT N6 3 C35 H6N1 H6N2 CONECT CL43 1 C21 CONECT N29 3 C35 C37 HN1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 N15 CONECT H119 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H330 1 C30 CONECT H33 1 C33 CONECT H331 1 C33 CONECT H34 1 C34 CONECT H341 1 C34 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H335 1 C35 CONECT H337 1 C37 CONECT H42 1 O42 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT HN1 1 N29 END HET C1D 61 HETNAM C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL HETNAM 2 C1D )-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]- HETNAM 3 C1D 1,4-DIHYDROPYRAZIN-2-OL FORMUL C1D C20 H30 Cl1 F2 N7 O1 RESIDUE C1E 26 CONECT OA4 1 CA6 CONECT CA6 3 OA4 CA5 CB1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CLA1 CA2 CONECT CLA1 1 CA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HOA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HOA2 CONECT OA1 1 CA1 CONECT CB1 3 CA6 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HOA3 1 OA3 CONECT HOA2 1 OA2 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET C1E 26 HETNAM C1E (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dieno HETNAM 2 C1E ic acid FORMUL C1E C12 H9 Cl1 O4 RESIDUE C1F 33 CONECT C1 3 C2 C6 C40 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O CONECT C4 4 C3 C9 H4C1 H4C2 CONECT C6 4 C1 H6C1 H6C2 H6C3 CONECT O 2 C3 C40 CONECT C7 4 C12 H7C1 H7C2 H7C3 CONECT C9 4 C4 C70 H9C1 H9C2 CONECT C11 4 C40 C12 H111 H112 CONECT C40 3 C1 O C11 CONECT C12 4 C7 C11 H121 H122 CONECT C70 3 C9 O3 O4 CONECT O1 1 C13 CONECT C13 3 C2 O1 O2 CONECT O2 2 C13 H2 CONECT O3 1 C70 CONECT O4 2 C70 H4 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2 1 O2 CONECT H4 1 O4 END HET C1F 33 HETNAM C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC FORMUL C1F C12 H16 O5 RESIDUE C1H 45 CONECT OAA 1 NAB CONECT NAB 3 OAA OAE ONA CONECT OAC 1 CAK CONECT OAD 1 SAO CONECT OAE 2 NAB CAF CONECT CAF 4 OAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAC OAJ CAL CONECT CAL 3 CAK CAM CAU CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM SAO CAW CONECT SAO 4 OAD CAN NAP OAX CONECT NAP 3 SAO CAQ HNAP CONECT CAQ 3 NAP NAR SAY CONECT NAR 2 CAQ NAS CONECT NAS 2 NAR CAZ CONECT OAT 1 SBA CONECT CAU 3 CAL CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAN CAV HAW CONECT OAX 1 SAO CONECT SAY 2 CAQ CAZ CONECT CAZ 3 NAS SAY SBA CONECT SBA 4 OAT CAZ NBB OBC CONECT NBB 3 SBA HNBB HNBA CONECT OBC 1 SBA CONECT ONA 1 NAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HNBB 1 NBB CONECT HNBA 1 NBB END HET C1H 45 HETNAM C1H 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl HETNAM 2 C1H )sulfamoyl]benzoate FORMUL C1H C13 H15 N5 O9 S3 RESIDUE C1L 46 CONECT C5 3 C2 C10 H5 CONECT C14 3 C9 C10 H14 CONECT C2 3 C5 C1 C4 CONECT C3 3 C1 C7 C6 CONECT C9 3 C14 C4 C17 CONECT C1 3 C2 C3 C18 CONECT C4 3 C2 C9 N8 CONECT C10 3 C5 C14 O15 CONECT C7 3 C3 C13 N12 CONECT C6 3 C3 N8 N11 CONECT C20 4 C21 N19 H20 H20A CONECT C24 4 C23 N19 H24 H24A CONECT C21 4 C20 O22 H21 H21A CONECT C23 4 C24 O22 H23 H23A CONECT C17 4 C9 H17 H17A H17B CONECT C13 4 C7 H13 H13A H13B CONECT C16 4 O15 H16 H16A H16B CONECT C18 4 C1 N19 H18 H18A CONECT N8 2 C4 C6 CONECT N11 3 C6 N12 HN11 CONECT N12 2 C7 N11 CONECT N19 3 C20 C24 C18 CONECT O22 2 C21 C23 CONECT O15 2 C10 C16 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN11 1 N11 END HET C1L 46 HETNAM C1L 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyra HETNAM 2 C1L zolo[3,4-b]quinoline FORMUL C1L C18 H22 N4 O2 RESIDUE C1M 17 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 END HET C1M 17 HETSYN C1M INHIBITOR OF THROMBIN HETNAM C1M 1-(4-CHLOROPHENYL)-1H-TETRAZOLE FORMUL C1M C7 H5 Cl1 N4 RESIDUE C1N 80 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C16 C17 H12 CONECT C13 4 C14 C15 C17 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C12 O18 N19 CONECT C17 4 C12 C13 H171 H172 CONECT O18 1 C16 CONECT N19 3 C16 C20 H19 CONECT C20 4 N19 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 3 C20 N26 O29 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C30 H27 CONECT C28 4 C27 C33 H281 H282 CONECT O29 1 C25 CONECT C30 3 C27 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 F1 H321 H322 CONECT C33 3 C28 C35 C39 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O40 CONECT C38 3 C37 C39 H38 CONECT C39 3 C33 C38 H39 CONECT O40 2 C37 H40 CONECT F1 1 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 END HET C1N 80 HETSYN C1N CBZ-LEU-LEU-TYR-CH2F HETNAM C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDRO HETNAM 2 C1N XYBENZYL)-2-OXOPROPYL]LEUCINAMIDE FORMUL C1N C30 H40 F1 N3 O6 RESIDUE C1O 2 CONECT CU4 1 O3 CONECT O3 1 CU4 END HET C1O 2 HETNAM C1O CU-O LINKAGE FORMUL C1O Cu1 O1 RESIDUE C1P 76 CONECT N1 3 C15 C2 HN1 CONECT C15 3 N1 O16 N9 CONECT O16 1 C15 CONECT N9 3 C15 C14 C10 CONECT C14 4 N9 C13 H141 H142 CONECT C13 4 C14 O12 H131 H132 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 H111 H112 CONECT C10 4 N9 C11 H101 H102 CONECT C2 4 N1 C3 C5 H2 CONECT C3 3 C2 O4 N28 CONECT O4 1 C3 CONECT N28 3 C3 C19 H28 CONECT C19 4 N28 C18 C20 H19 CONECT C18 4 C19 C17 H18 H38 CONECT C17 4 C18 S33 H17 H39 CONECT S33 4 C17 O34 O35 C32 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C32 3 S33 C36 C31 CONECT C36 3 C32 C37 H36 CONECT C37 3 C36 C29 H37 CONECT C29 3 C37 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C32 C30 H31 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT HN1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 C2 CONECT H28 1 N28 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H38 1 C18 CONECT H39 1 C17 END HET C1P 76 HETSYN C1P K11017, bound form HETNAM C1P N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(pheny HETNAM 2 C1P lsulfonyl)pentan-3-yl]-L-leucinamide FORMUL C1P C28 H39 N3 O5 S1 RESIDUE C1Q 121 CONECT O25 1 C25 CONECT C25 3 O25 C26 N CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 CI H34 H34A CONECT CI 3 C34 CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CI CK1 HJ1 CONECT N 3 C25 C17 HN CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT HN 1 N CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C1Q 121 HETSYN C1Q (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSY HETSYN 2 C1Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C1Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 C1Q ,3-dihydroxyheptadecyl}-10-phenyldecanamide FORMUL C1Q C40 H71 N1 O9 RESIDUE C1R 28 CONECT C1 4 C2 N6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C1 C5 HN6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT O12 1 C10 CONECT C10 3 C9 O12 H10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET C1R 28 HETSYN C1R 4-PIPERIDIN-4-YLBUTANAL HETNAM C1R 4-PIPERIDINEBUTYRATE FORMUL C1R C9 H17 N1 O1 RESIDUE C1T 31 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 C6 SG H1 CONECT C2 4 C1 C3 O9 H20 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 O11 CONECT C7 4 C4 H7 H7A H13 CONECT O8 2 C5 HO8 CONECT O9 2 C2 HO9 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 C1 CB CONECT O10 1 C3 CONECT O11 1 C6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H20 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H13 1 C7 CONECT HXT 1 OXT END HET C1T 31 HETNAM C1T S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-e HETNAM 2 C1T n-1-yl]-L-cysteine FORMUL C1T C10 H13 N1 O6 S1 RESIDUE C1X 51 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 H7C1 H7C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT S6 2 C7 C5 CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET C1X 51 HETSYN C1X 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO- HETSYN 2 C1X THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID HETNAM C1X (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)D HETNAM 2 C1X IHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE FORMUL C1X C16 H26 N2 O6 S1 RESIDUE C20 92 CONECT C1 4 C2 H11 H12A H13 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C9 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN1 CONECT C12 4 N11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 O21 C22 H20 CONECT O21 2 C20 HO1 CONECT C22 4 C20 N23 H221 H222 CONECT N23 3 C22 C24 N31 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N31 3 N23 C32 HN3 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 N35 C36 H34 CONECT N35 3 C34 C39 HN5 CONECT C36 4 C34 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 3 N35 O40 C41 CONECT O40 1 C39 CONECT C41 4 C39 H411 H412 H413 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO1 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN3 1 N31 CONECT H34 1 C34 CONECT HN5 1 N35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET C20 92 HETSYN C20 CGP 53820 HETNAM C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH HETNAM 2 C20 -ACETYL FORMUL C20 C31 H51 N5 O5 RESIDUE C21 12 CONECT O8 1 C6 CONECT C6 3 O8 O7 C4 CONECT O7 2 C6 HO7 CONECT C4 3 C6 S5 C3 CONECT S5 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S5 C2 H1 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET C21 12 HETNAM C21 THIOPHENE-2-CARBOXYLIC ACID FORMUL C21 C5 H4 O2 S1 RESIDUE C22 13 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CL 1 CB CONECT CA 4 C N CB HA CONECT CB 4 CL CA HB HBA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET C22 13 HETNAM C22 3-chloro-L-alanine FORMUL C22 C3 H6 Cl1 N1 O2 RESIDUE C23 52 CONECT O2 1 C14 CONECT C14 3 O2 C15 C2 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C2 3 C14 O C1 CONECT O 2 C2 C3 CONECT C3 3 O C13 C4 CONECT C13 3 C3 C1 C7 CONECT C1 3 C2 C13 C CONECT C 4 C1 HC1 HC2 HC3 CONECT C7 3 C13 C6 O1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O1 2 C7 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 N H111 H112 CONECT N 3 C11 C10 H CONECT C10 4 N C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H4 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 N CONECT H101 1 C10 CONECT H102 1 C10 END HET C23 52 HETNAM C23 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3- HETNAM 2 C23 phenylpropan-1-one FORMUL C23 C23 H25 N1 O3 RESIDUE C24 66 CONECT C2 3 N10 C3 C1 CONECT N10 3 C2 C11 H10N CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 N16 N13 CONECT N16 2 C12 C15 CONECT C15 3 N16 C18 C14 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C40 C20 CONECT C40 3 C19 O21 N22 CONECT O21 1 C40 CONECT N22 3 C40 C23 C29 CONECT C23 3 N22 C24 N28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C23 C27 CONECT C29 4 N22 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C14 H21 CONECT C14 3 C15 C21 N13 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 H171 H172 H173 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 N9 N8 CONECT N9 2 C7 HN9 CONECT N8 3 C7 HN81 HN82 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H10N 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H6 1 C6 CONECT H1 1 C1 END HET C24 66 HETNAM C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3 HETNAM 2 C24 H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIO HETNAM 3 C24 NIC ACID ETHYL ESTER FORMUL C24 C27 H29 N7 O3 RESIDUE C25 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C25 35 HETNAM C25 CYTIDINE-5'-MONOPHOSPHATE FORMUL C25 C9 H14 N3 O8 P1 RESIDUE C26 31 CONECT O4 1 S1 CONECT S1 4 O4 O2 O3 O1 CONECT O2 1 S1 CONECT O3 2 S1 H3 CONECT O1 2 S1 C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C8 H7C1 H7C2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET C26 31 HETNAM C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID FORMUL C26 C8 H18 O4 S1 RESIDUE C27 51 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C26 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 N24 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 3 N21 N24 N25 CONECT N24 2 C16 C23 CONECT N25 3 C23 H251 H252 CONECT C26 3 C9 C13 H26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 END HET C27 51 HETNAM C27 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d HETNAM 2 C27 imethyl-5,6-dihydropyrimidin-4(3H)-one FORMUL C27 C21 H25 N3 O2 RESIDUE C28 58 CONECT C2 3 C1 C3 F7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 C10 H8 CONECT F7 1 C2 CONECT N9 3 C8 C11 HN9 CONECT C10 4 C8 F22 F23 F24 CONECT C11 4 N9 C12 C13 H11 CONECT C12 3 C11 N16 O17 CONECT C13 4 C11 S14 H131 H132 CONECT S14 4 C13 N15 O21 O25 CONECT N15 3 S14 C26 C30 CONECT N16 3 C12 C18 HN16 CONECT O17 1 C12 CONECT C18 4 N16 C19 C20 C31 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C18 C19 H201 H202 CONECT O21 1 S14 CONECT F22 1 C10 CONECT F23 1 C10 CONECT F24 1 C10 CONECT O25 1 S14 CONECT C26 4 N15 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 N15 C29 H301 H302 CONECT N32 3 C31 H321 H322 CONECT C31 4 C18 N32 H311 H312 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H311 1 C31 CONECT H312 1 C31 END HET C28 58 HETNAM C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONY HETNAM 2 C28 L)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]- HETNAM 3 C28 L-ALANINAMIDE FORMUL C28 C19 H26 F4 N4 O4 S1 RESIDUE C29 25 CONECT O14 1 C12 CONECT C12 3 O14 O13 C7 CONECT O13 2 C12 H1 CONECT C7 3 C12 C3 C11 CONECT C3 3 C7 C1 H2 CONECT C1 3 C3 O4 C2 CONECT O4 2 C1 C8 CONECT C8 4 O4 C9 H3 H10 CONECT C9 4 C8 N5 H4 H11 CONECT N5 3 C9 C10 C2 CONECT C10 4 N5 H5 H6 H7 CONECT C2 3 C1 N5 C6 CONECT C6 3 C2 C11 H8 CONECT C11 3 C7 C6 H9 CONECT H1 1 O13 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C6 CONECT H9 1 C11 CONECT H10 1 C8 CONECT H11 1 C9 END HET C29 25 HETNAM C29 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic ac HETNAM 2 C29 id FORMUL C29 C10 H11 N1 O3 RESIDUE C2A 17 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 HC1 HC2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 H6 CONECT CL8 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET C2A 17 HETSYN C2A INHIBITOR OF THROMBIN HETNAM C2A 1-(3-CHLOROPHENYL)METHANAMINE FORMUL C2A C7 H8 Cl1 N1 RESIDUE C2B 17 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 CL CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CL 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET C2B 17 HETNAM C2B 1-(4-CHLOROPHENYL)METHANAMINE FORMUL C2B C7 H8 Cl1 N1 RESIDUE C2C 3 CONECT CU2 1 CL CONECT CL 2 CU2 CU3 CONECT CU3 1 CL END HET C2C 3 HETNAM C2C CU-CL-CU LINKAGE FORMUL C2C Cl1 Cu2 RESIDUE C2D 62 CONECT O1 2 C20 H1 CONECT CL2 1 C6 CONECT CL3 1 C17 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 CL2 C4 C8 CONECT C7 3 C5 C9 S10 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 C12 CONECT S10 2 C7 C11 CONECT C11 3 S10 C12 H11 CONECT C12 3 C9 C11 C13 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 N18 H161 H162 CONECT C17 4 CL3 N18 C19 H117 CONECT N18 3 C16 C17 C20 CONECT C19 4 C17 N21 H19 H191 CONECT C20 4 O1 N18 C22 H220 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C27 H251 H252 CONECT C26 4 C27 C28 H26 H261 CONECT C27 4 C25 C26 N29 H227 CONECT C28 4 C26 C30 H28 H281 CONECT N29 3 C27 C31 HN1 CONECT C30 4 C28 C31 H30 H301 CONECT C31 4 N29 C30 H31 H311 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H117 1 C17 CONECT H19 1 C19 CONECT H191 1 C19 CONECT H220 1 C20 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H261 1 C26 CONECT H227 1 C27 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H31 1 C31 CONECT H311 1 C31 CONECT HN1 1 N29 END HET C2D 62 HETNAM C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMIN HETNAM 2 C2D O}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRA HETNAM 3 C2D ZIN-2-OL FORMUL C2D C22 H31 Cl2 N5 O1 S1 RESIDUE C2E 70 CONECT P1 4 O2P O1P O5' O3A CONECT O2P 2 P1 HO2P CONECT O1P 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P11 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P11 4 O3' O21 O11 O5A CONECT O21 2 P11 HO21 CONECT O11 1 P11 CONECT O5A 2 P11 C5A CONECT C5A 4 O5A C4A H511 H512 CONECT C4A 4 C5A O4A C3A H4A CONECT O4A 2 C4A C1A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 P1 C3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 O4A C2A N91 H1A CONECT N91 3 C1A C81 C41 CONECT C81 3 N91 N71 H81 CONECT N71 2 C81 C51 CONECT C51 3 N71 C61 C41 CONECT C61 3 C51 O61 N11 CONECT O61 1 C61 CONECT N11 3 C61 C21 HN11 CONECT C21 3 N11 N21 N31 CONECT N21 3 C21 HN24 HN23 CONECT N31 2 C21 C41 CONECT C41 3 N91 C51 N31 xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 xxCONECT HO21 1 O21 CONECT H511 1 C5A CONECT H512 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT H81 1 C81 CONECT HN11 1 N11 CONECT HN24 1 N21 CONECT HN23 1 N21 END HET C2E 70 HETSYN C2E c-di-GMP, Cyclic diguanosine monophosphate HETNAM C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12 HETNAM 2 C2E -tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d: HETNAM 3 C2E 3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9 HETNAM 4 C2E -diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) FORMUL C2E C20 H24 N10 O14 P2 RESIDUE C2F 58 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET C2F 58 HETNAM C2F 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID FORMUL C2F C20 H25 N7 O6 RESIDUE C2G 51 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' HC1 CONECT C2' 4 C1' O2' C3' HC2 CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' C4' O3' HC3 CONECT C4' 4 C3' O4' C5' HC4 CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3 CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB C3G CONECT O1G 2 C1G H1G CONECT C1G 4 O1G C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HOG CONECT C3G 4 O3B C2G H3G1 H3G2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC1 1 C1' CONECT HC2 1 C2' CONECT HO2 1 O2' CONECT HC3 1 C3' CONECT HC4 1 C4' CONECT HO3 1 O3' CONECT HC51 1 C5' CONECT HC52 1 C5' xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT HOG 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G END HET C2G 51 HETSYN C2G CYTIDINE 5'-DIPHOSPHOGLYCEROL HETNAM C2G [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER FORMUL C2G C12 H21 N3 O13 P2 RESIDUE C2L 48 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT C7 4 C5 H71 H72 H73 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET C2L 48 HETNAM C2L 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE FORMUL C2L C13 H22 N3 O9 P1 RESIDUE C2M 27 CONECT N1 2 C2 C5 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N4 CONECT C4 3 C3 C5 C6 CONECT C5 3 N1 C4 C12 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL2 CONECT C9 3 C8 C10 CL1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C3 HN41 HN42 CONECT C12 4 C5 H121 H122 H123 CONECT CL1 1 C9 CONECT CL2 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET C2M 27 HETSYN C2M METOPRINE, METHODICHLOROPHEN HETNAM C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE FORMUL C2M C11 H10 Cl2 N4 RESIDUE C2N 13 CONECT CL 1 CB CONECT CB 4 CL CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET C2N 13 HETSYN C2N 3-CHLOROALANINATE HETNAM C2N 3-chloro-D-alanine FORMUL C2N C3 H6 Cl1 N1 O2 RESIDUE C2O 3 CONECT CU2 1 O1 CONECT CU3 1 O1 CONECT O1 2 CU2 CU3 END HET C2O 3 HETNAM C2O CU-O-CU LINKAGE FORMUL C2O Cu2 O1 RESIDUE C2P 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT P 4 O2' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET C2P 35 HETNAM C2P CYTIDINE-2'-MONOPHOSPHATE FORMUL C2P C9 H14 N3 O8 P1 RESIDUE C2R 36 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5' 2 PA C5' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 C4 N5 CONECT C4 3 C5 N3 C6 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 xxCONECT H2A 1 O2A xxCONECT H3A 1 O3A CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HO7 1 O7 END HET C2R 36 HETSYN C2R CAIR, 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE HETNAM C2R 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDA HETNAM 2 C2R ZOLE-4-CARBOXYLIC ACID FORMUL C2R C9 H14 N3 O9 P1 RESIDUE C2S 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'2 1 C2' END HET C2S 34 HETNAM C2S CYTIDINE-5'-DITHIOPHOSPHORATE FORMUL C2S C9 H14 N3 O5 P1 S2 RESIDUE C2U 16 CONECT O7B 2 C7 HO7B CONECT C7 3 O7B O7A C6 CONECT O7A 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 O5 C4 CONECT O5 2 C5 HO5 CONECT C4 3 C5 CL4 C3 CONECT CL4 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL2 CONECT CL2 1 C2 CONECT HO7B 1 O7B CONECT H1 1 C1 CONECT HO5 1 O5 CONECT H3 1 C3 END HET C2U 16 HETNAM C2U 3,5-dichloro-2-hydroxybenzoic acid FORMUL C2U C7 H4 Cl2 O3 RESIDUE C2X 178 CONECT O6G 1 C6G CONECT C6G 3 O6G C5G N1G CONECT C5G 3 C6G N7G C4G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N1G 2 C6G C2G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN2G HN2A CONECT N3G 3 C2G C4G HN3G CONECT C4G 3 C5G N3G N9G CONECT N9G 3 C8G C4G C1E CONECT C1E 4 N9G C2E O4E H1E CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E C6E CONECT C6E 4 O2E H6E H6EA H6EB CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E PV CONECT PV 4 O3E O2V O1V O5C CONECT O2V 2 PV HO2V CONECT O1V 1 PV CONECT O5C 2 PV C5C CONECT C5C 4 O5C C4C H5C H5CA CONECT C4C 4 C5C C7C C3C H4C CONECT C7C 4 C4C N1C H7C H7CA CONECT N1C 3 C7C C6C C2C CONECT C6C 4 N1C C9I H6C H6CA CONECT C9I 3 C6C C8I C4I CONECT C8I 3 C9I N7I H8I CONECT N7I 3 C8I C5I HN7I CONECT C5I 3 N7I C6I C4I CONECT C6I 3 C5I N6I N1I CONECT N6I 3 C6I HN6I HN6A CONECT N1I 2 C6I C2I CONECT C2I 3 N1I N3I H2I CONECT N3I 2 C2I C4I CONECT C4I 3 C9I C5I N3I CONECT C2C 4 N1C C3C H2C H2CA CONECT C3C 4 C4C C2C O3C H3C CONECT O3C 2 C3C PY CONECT PY 4 O3C O1Y O2Y O5D CONECT O1Y 1 PY CONECT O2Y 2 PY HO2Y CONECT O5D 2 PY C5D CONECT C5D 4 O5D C4D H5D H5DA CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 O4D N9N C2D H1D CONECT N9N 3 C1D C4N C8N CONECT C4N 3 N9N N3N C5N CONECT N3N 3 C4N C2N HN3N CONECT C2N 3 N3N N2N N1N CONECT N2N 3 C2N HN2N HN2B CONECT N1N 2 C2N C6N CONECT C6N 3 N1N O6N C5N CONECT O6N 1 C6N CONECT C5N 3 C4N C6N N7N CONECT N7N 2 C5N C8N CONECT C8N 3 N9N N7N H8N CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D C6D CONECT C6D 4 O2D H6D H6DA H6DB CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D PZ CONECT O4E 2 C1E C4E CONECT C4E 4 C3E O4E C5E H4E CONECT C5E 4 C4E O5E H5E H5EA CONECT O5E 2 C5E PU CONECT PU 4 O5E O1U O2U O3U CONECT O1U 2 PU HO1U CONECT O2U 1 PU CONECT O3U 2 PU C1L CONECT C1L 4 O3U C2L H1L H1LA CONECT C2L 4 C1L C3L H2L H2LA CONECT C3L 4 C2L C4L H3L H3LA CONECT C4L 4 C3L C5L H4L H4LA CONECT C5L 4 C4L C6L H5L H5LA CONECT C6L 4 C5L O6L H6L H6LA CONECT O6L 2 C6L N6L CONECT N6L 3 O6L O3X HN6L CONECT O3X 2 N6L PX CONECT PX 4 O3X O2X O1X O3B CONECT O2X 1 PX CONECT O1X 2 PX HO1X CONECT O3B 2 PX C3B CONECT C3B 4 O3B C4B C2B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 C5B PZ CONECT PZ 4 O3D O5B O2Z O1Z CONECT O2Z 1 PZ CONECT O1Z 2 PZ HO1Z CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B C6B CONECT C6B 4 O2B H6BB H6BA H6BC CONECT C1B 4 C2B O4B N9A H1B CONECT O4B 2 C4B C1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN6B HN6C CONECT H8G 1 C8G CONECT HN2G 1 N2G CONECT HN2A 1 N2G CONECT HN3G 1 N3G CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H6EB 1 C6E CONECT H3E 1 C3E xxCONECT HO2V 1 O2V CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H4C 1 C4C CONECT H7C 1 C7C CONECT H7CA 1 C7C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H8I 1 C8I CONECT HN6I 1 N6I CONECT HN6A 1 N6I CONECT H2I 1 C2I CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H3C 1 C3C xxCONECT HO2Y 1 O2Y CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT HN3N 1 N3N CONECT HN2N 1 N2N CONECT HN2B 1 N2N CONECT H8N 1 C8N CONECT H2D 1 C2D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6DB 1 C6D CONECT H3D 1 C3D CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H5EA 1 C5E xxCONECT HO1U 1 O1U CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H2L 1 C2L CONECT H2LA 1 C2L CONECT H3L 1 C3L CONECT H3LA 1 C3L CONECT H4L 1 C4L CONECT H4LA 1 C4L CONECT H5L 1 C5L CONECT H5LA 1 C5L CONECT H6L 1 C6L CONECT H6LA 1 C6L CONECT HN6L 1 N6L xxCONECT HO1X 1 O1X CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B xxCONECT HO1Z 1 O1Z CONECT H2B 1 C2B CONECT H6BB 1 C6B CONECT H6BA 1 C6B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN6B 1 N6A CONECT HN6C 1 N6A CONECT HN7I 1 N7I CONECT H6BC 1 C6B END HET C2X 178 HETNAM C2X 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28 HETNAM 2 C2X R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl HETNAM 3 C2X )-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]- HETNAM 4 C2X 5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,3 HETNAM 5 C2X 0,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3 HETNAM 6 C2X ',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23, HETNAM 7 C2X 27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopenta HETNAM 8 C2X triacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin- HETNAM 9 C2X 6-one) FORMUL C2X C51 H72 N21 O29 P5 RESIDUE C31 46 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC HB'1 HB'2 CONECT CC 4 CB' ND' HCC1 HCC2 CONECT ND' 3 CC HD'1 HD'2 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET C31 46 HETNAM C31 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE FORMUL C31 C12 H21 N4 O8 P1 RESIDUE C32 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C32 34 HETNAM C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C32 C9 H13 Br1 N3 O7 P1 RESIDUE C33 83 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C28 4 C2 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET C33 83 HETSYN C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP HETSYN 2 C33 YL-,(1A,2A,3B,5Z,7E) HETNAM C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C33 C30 H50 O3 RESIDUE C34 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 H4 CONECT C7 4 N4 H7C1 H7C2 H7C3 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H4 1 N4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET C34 37 HETNAM C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C34 C10 H16 N3 O7 P1 RESIDUE C35 106 CONECT C37 3 C36 C32 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 CL C34 CONECT CL 1 C35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C37 C33 N10 CONECT N10 3 C32 N9 C30 CONECT N9 2 N10 C29 CONECT C30 3 N10 C31 N11 CONECT C31 4 C30 H311 H312 H313 CONECT N11 2 C30 C29 CONECT C29 3 N9 N11 C28 CONECT C28 3 C29 O5 N8 CONECT O5 1 C28 CONECT N8 3 C28 C23 H8 CONECT C23 4 N8 C24 C22 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N5 H261 H262 CONECT N5 2 C26 C27 CONECT C27 3 N5 N6 N7 CONECT N6 3 C27 H6N1 H6N2 CONECT N7 3 C27 H7N1 H7N2 CONECT C22 3 C23 O4 N4 CONECT O4 1 C22 CONECT N4 3 C22 C17 H4 CONECT C17 4 N4 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C16 3 C17 O3 N3 CONECT O3 1 C16 CONECT N3 3 C16 C11 H3 CONECT C11 4 N3 C12 C10 H11 CONECT C12 4 C11 C15 C13 H12 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C11 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C8 H2 CONECT C8 4 N2 C9 C7 HA CONECT C9 3 C8 O1 N1 CONECT O1 1 C9 CONECT N1 3 C9 H1N1 H1N2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 3 C7 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C1 HC CONECT C1 3 C4 F1 C2 CONECT F1 1 C1 CONECT C2 3 C1 C3 HD CONECT C3 3 C6 C2 HB CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H8 1 N8 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7N1 1 N7 CONECT H7N2 1 N7 CONECT H4 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H2 1 N2 CONECT HA 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H5 1 C5 CONECT HB 1 C3 CONECT HC 1 C4 CONECT HD 1 C2 END HET C35 106 HETNAM C35 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-Y HETNAM 2 C35 L]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUC HETNAM 3 C35 YL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE FORMUL C35 C37 H51 Cl1 F1 N11 O5 RESIDUE C36 40 CONECT OXT 2 C HXT CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 4 C4 C6 F C CONECT C6 4 N1 C5 H6 HC2 CONECT F 1 C5 CONECT C 4 OXT C5 HC1 HC3 CONECT HXT 1 OXT xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C6 CONECT HC3 1 C END HET C36 40 HETNAM C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C36 C10 H17 F1 N3 O8 P1 RESIDUE C37 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C37 34 HETNAM C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C37 C9 H13 F1 N3 O7 P1 RESIDUE C38 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C38 34 HETNAM C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C38 C9 H13 I1 N3 O7 P1 RESIDUE C39 82 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C39 82 HETNAM C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-MET HETNAM 2 C39 HYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)B HETNAM 3 C39 ENZAMIDE FORMUL C39 C27 H47 N3 O5 RESIDUE C3A 76 CONECT C2 3 C1 C3 H2 CONECT C5 3 O4 O6 N7 CONECT C1 3 C2 H11A H12 CONECT C3 4 C2 O4 H31A H32A CONECT O4 2 C5 C3 CONECT O6 1 C5 CONECT C8 4 C9 N7 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 4 C11 N14 H151 H152 CONECT C16 3 C8 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 N41 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 3 O20 C22 N41 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C26 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C40 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 C40 CONECT C40 4 C32 C39 H401 H402 CONECT N41 2 C18 C21 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 END HET C3A 76 HETNAM C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)C HETNAM 2 C3A ARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROL HETNAM 3 C3A IDIN-3-YLPROPYL}CARBAMATE FORMUL C3A C31 H35 N5 O5 RESIDUE C3B 34 CONECT C1' 4 C2' O5' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C3B 34 HETSYN C3B 1-D-glucopyranosyl-cytosine HETNAM C3B 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one FORMUL C3B C10 H15 N3 O6 RESIDUE C3D 62 CONECT C1 4 C2 C10 C17 H1 CONECT C2 4 C1 C3 C11 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 C25 O23 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT C27 4 C28 N26 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT O7 2 C7 HO7 CONECT O23 2 C20 C24 CONECT N26 3 C25 C27 C30 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 N26 C29 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO7 1 O7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET C3D 62 HETNAM C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]- HETNAM 2 C3D 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL FORMUL C3D C28 H31 N1 O2 RESIDUE C3F 42 CONECT O4 1 C4 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C10 CONECT C4A 3 C4 C10 N5 CONECT C10 3 N1 C4A N10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N1' H3'1 H3'2 CONECT C5' 3 N1' O2' O1' CONECT N1' 3 C3' C5' H1' CONECT O2' 2 C5' H2' CONECT O1' 1 C5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1' 1 N1' CONECT H2' 1 O2' END HET C3F 42 HETNAM C3F 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin- HETNAM 2 C3F 10-yl]propylcarbamic acid FORMUL C3F C16 H17 N5 O4 RESIDUE C3M 48 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 C10 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C2 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 4 C10 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 S14 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C17 C25 H26 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET C3M 48 HETSYN C3M INHIBITOR OF THROMBIN HETNAM C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE- HETNAM 2 C3M 2-SULFONAMIDE FORMUL C3M C20 H22 N2 O3 S1 RESIDUE C3O 84 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 O2 H3 CONECT C2 4 C3 C1 O28 H2 CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET C3O 84 HETSYN C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP HETSYN 2 C3O OXY-,(1A,2A,3B,5Z,7E) HETNAM C3O 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C3O C30 H50 O4 RESIDUE C3P 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET C3P 35 HETNAM C3P CYTIDINE-3'-MONOPHOSPHATE FORMUL C3P C9 H14 N3 O8 P1 RESIDUE C3Q 89 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C33 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N1 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S1 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N1 3 C14 C21 C22 CONECT C21 4 N1 H22 H22A H22B CONECT C22 4 N1 H23 H23A H23B CONECT C23 3 N2 O3 C32 CONECT N2 3 C23 C24 HN25 CONECT C24 4 N2 C25 H26 H26A CONECT C25 4 C24 C26 H27 H27A CONECT C26 4 C25 C27 H28 H28A CONECT C27 4 C26 C28 H29 H29A CONECT C28 4 C27 C29 H30 H30A CONECT C29 4 C28 C30 H31 H31A CONECT C30 4 C29 C31 H32 H32A CONECT C31 4 C30 N3 H33 H33A CONECT N3 3 C31 S1 HN34 CONECT O1 1 S1 CONECT S1 4 C17 N3 O1 O2 CONECT O2 1 S1 CONECT O3 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C21 CONECT H22A 1 C21 CONECT H22B 1 C21 CONECT H23 1 C22 CONECT H23A 1 C22 CONECT H23B 1 C22 CONECT HN25 1 N2 CONECT H26 1 C24 CONECT H26A 1 C24 CONECT H27 1 C25 CONECT H27A 1 C25 CONECT H28 1 C26 CONECT H28A 1 C26 CONECT H29 1 C27 CONECT H29A 1 C27 CONECT H30 1 C28 CONECT H30A 1 C28 CONECT H31 1 C29 CONECT H31A 1 C29 CONECT H32 1 C30 CONECT H32A 1 C30 CONECT H33 1 C31 CONECT H33A 1 C31 CONECT HN34 1 N3 CONECT C32 4 C23 C33 H39 H39A CONECT C33 4 C9 C32 H48 H49 CONECT H39 1 C32 CONECT H39A 1 C32 CONECT H48 1 C33 CONECT H49 1 C33 END HET C3Q 89 HETNAM C3Q N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino HETNAM 2 C3Q )octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pr HETNAM 3 C3Q opanamide FORMUL C3Q C33 H49 N3 O3 S1 RESIDUE C3S 78 CONECT C65 4 C63 H651 H652 H653 CONECT C63 4 C65 C69 C60 H63 CONECT C69 4 C63 H691 H692 H693 CONECT C60 4 C63 C57 H601 H602 CONECT C57 4 C60 C54 H571 H572 CONECT C54 4 C57 C48 H541 H542 CONECT C48 4 C54 C50 C38 H48 CONECT C50 4 C48 H501 H502 H503 CONECT C38 4 C48 C35 C29 H38 CONECT C35 4 C38 C32 H351 H352 CONECT C29 4 C38 C26 C40 C30 CONECT C26 4 C29 C23 H261 H262 CONECT C40 4 C29 H401 H402 H403 CONECT C30 4 C29 C32 C18 H30 CONECT C32 4 C35 C30 H321 H322 CONECT C18 4 C30 C15 C20 H18 CONECT C15 4 C18 C13 H151 H152 CONECT C20 4 C18 C23 C22 H20 CONECT C23 4 C26 C20 H231 H232 CONECT C22 4 C20 C44 C12 C1 CONECT C44 4 C22 H441 H442 H443 CONECT C12 3 C22 C9 C13 CONECT C9 4 C12 C7 H91 H92 CONECT C13 3 C15 C12 H13 CONECT C1 4 C22 C4 H11 H12 CONECT C4 4 C1 C7 H41 H42 CONECT C7 4 C9 C4 O6 H7 CONECT O6 2 C7 S1 CONECT S1 4 O6 O3 O2 O4 CONECT O3 2 S1 HO3 CONECT O2 1 S1 CONECT O4 1 S1 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H63 1 C63 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H38 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT HO3 1 O3 END HET C3S 78 HETSYN C3S CHOLESTEROL-SULFATE HETNAM C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE FORMUL C3S C27 H46 O4 S1 RESIDUE C3X 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' O' H2' CONECT C3' 4 C2' O' H3'1 H3'2 CONECT O' 2 C2' C3' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET C3X 28 HETNAM C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE FORMUL C3X C8 H14 O6 RESIDUE C3Y 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT O2 2 C2 H5 CONECT N1 3 O3 C2 H1 CONECT O3 2 N1 H3 CONECT C2 4 SG C1 O2 N1 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H1 1 N1 CONECT H3 1 O3 CONECT H5 1 O2 END HET C3Y 24 HETNAM C3Y S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE FORMUL C3Y C5 H12 N2 O4 S1 RESIDUE C40 76 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT C16 4 N15 C17 H161 H162 CONECT N15 3 C13 C16 H15 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C16 C18 C19 H17 CONECT C19 4 C17 C20 H191 H192 CONECT N21 3 C20 H211 H212 CONECT C20 4 C19 N21 C22 H20 CONECT C22 4 C20 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT C30 4 N29 C31 H301 H302 CONECT N29 3 C27 C30 H29 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET C40 76 HETNAM C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-D HETNAM 2 C40 IMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE FORMUL C40 C25 H43 N3 O5 RESIDUE C41 92 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 C20 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N22 C23 H21 CONECT N22 3 C21 H221 H222 CONECT C23 4 C21 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 C30 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 3 C26 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 C34 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 H391 H392 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H32 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 END HET C41 92 HETNAM C41 ALISKIREN FORMUL C41 C30 H53 N3 O6 RESIDUE C42 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H4N1 H4N2 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT N 3 C3' HN1 HN2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT HN1 1 N CONECT HN2 1 N END HET C42 35 HETNAM C42 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C42 C9 H15 N4 O6 P1 RESIDUE C43 45 CONECT P 4 OP3 OP2 OP1 O5' CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OC' 2 CB' CD' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET C43 45 HETNAM C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE FORMUL C43 C12 H20 N3 O9 P1 RESIDUE C44 84 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O82 H4 CONECT C5 4 C3 C14 H5C1 H5C2 CONECT C6 4 C4 N20 H6C1 H6C2 CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N75 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C54 H20 CONECT N32 3 C10 C33 H32 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT S41 4 C42 O52 O53 N75 CONECT C42 4 S41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N75 H451 H452 CONECT O52 1 S41 CONECT O53 1 S41 CONECT C54 4 N20 C56 C60 H54 CONECT C56 4 C54 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 3 C58 C60 C67 CONECT C60 3 C54 C59 C70 CONECT C67 3 C59 C68 H67 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C60 C69 H70 CONECT N75 3 C12 S41 C45 CONECT O82 2 C4 H82 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H82 1 O82 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H32 1 N32 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H54 1 C54 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H68 1 C68 CONECT H69 1 C69 END HET C44 84 HETNAM C44 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydr HETNAM 2 C44 onaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazi HETNAM 3 C44 nan-2-yl)-5-(ethylamino)benzamide FORMUL C44 C33 H42 N4 O4 S1 RESIDUE C45 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 O H4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT CM2 4 O HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HA CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O 2 N4 CM2 CONECT O3P 1 P CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET C45 38 HETNAM C45 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C45 C10 H16 N3 O8 P1 RESIDUE C46 39 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 O4 H4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 C7 HM51 HM52 CONECT O4 2 N4 C7 CONECT C7 4 CM5 O4 H7C1 H7C2 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4 1 N4 CONECT H6 1 C6 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET C46 39 HETNAM C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTID HETNAM 2 C46 INE)-5'-MONOPHOSPHATE FORMUL C46 C11 H16 N3 O8 P1 RESIDUE C47 78 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 C14 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N13 CONECT N13 3 C12 C14 C15 CONECT C14 4 C5 N13 H141 H142 CONECT C15 3 N13 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C18 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C47 78 HETNAM C47 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROX HETNAM 2 C47 Y-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOL HETNAM 3 C47 INE-3-CARBOXYLATE FORMUL C47 C27 H43 N3 O5 RESIDUE C48 56 CONECT O1 1 C9 CONECT O2 1 C11 CONECT O3 1 C12 CONECT O4 1 C21 CONECT N5 3 C12 C13 HN5 CONECT N6 3 C21 C22 C23 CONECT N7 3 C9 C24 HN7 CONECT N8 2 C26 C30 CONECT C9 3 O1 N7 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 O2 C10 C12 CONECT C12 3 O3 N5 C11 CONECT C13 4 N5 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 O4 N6 C13 CONECT C22 4 N6 H221 H222 H223 CONECT C23 4 N6 H231 H232 H233 CONECT C24 4 N7 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 N8 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 N8 C29 H30 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET C48 56 HETNAM C48 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYR HETNAM 2 C48 IDIN-2-YL-ETHYL)-SUCCINAMIDE FORMUL C48 C22 H26 N4 O4 RESIDUE C49 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N4 C5 CONECT N4 2 C4 HN1 CONECT C5 4 C4 C6 CM5 F CONECT C6 3 N1 C5 SG CONECT CM5 4 C5 HM51 HM52 HM53 CONECT F 1 C5 CONECT SG 1 C6 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HN1 1 N4 END HET C49 38 HETNAM C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSP HETNAM 2 C49 HATE FORMUL C49 C10 H15 F1 N3 O7 P1 S1 RESIDUE C4A 71 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 C13 H6 CONECT C3 4 C2 C4 H31 H32 CONECT C8 3 O9 N7 O10 CONECT O9 1 C8 CONECT N7 3 C6 C8 HN7 CONECT O10 2 C8 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT O14 1 C13 CONECT C15 3 N16 N38 C13 CONECT N16 2 C15 O17 CONECT O17 2 N16 C18 CONECT C18 3 O17 C19 N38 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C23 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C33 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 C33 C34 CONECT C33 4 C29 C32 H331 H332 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C36 H37 CONECT N38 2 C15 C18 CONECT C13 3 C6 O14 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET C4A 71 HETNAM C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-Y HETNAM 2 C4A LAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]P HETNAM 3 C4A ENTYL}CARBAMATE FORMUL C4A C28 H33 N5 O5 RESIDUE C4B 33 CONECT C1' 4 C2' O5' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N1 N5 O6 CONECT O6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT HN5 1 N5 END HET C4B 33 HETNAM C4B 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione FORMUL C4B C9 H13 N3 O8 RESIDUE C4C 40 CONECT C1 4 N3 H11A H12 H13A CONECT N3 3 C1 C2 C3 CONECT C2 4 N3 H21 H22 H23 CONECT C3 4 N3 C4 H31 H32 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C12 C5 CONECT C12 3 N1 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N2 H16 CONECT N2 2 C12 C16 CONECT C5 4 N1 C6 H51 H52 CONECT C6 3 C5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 CL1 CONECT CL1 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 END HET C4C 40 HETNAM C4C N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane- HETNAM 2 C4C 1,2-diamine FORMUL C4C C16 H20 Cl1 N3 RESIDUE C4E 27 CONECT N10 3 C11 C7 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C7 3 N10 C6 C8 CONECT C6 3 C7 N5 H6 CONECT C8 3 C7 C9 C4 CONECT C9 3 C8 C1 H9 CONECT C4 3 C8 N5 N3 CONECT N5 3 C6 C4 HN5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C9 C2 H1 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT H1 1 C1 END HET C4E 27 HETNAM C4E N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine FORMUL C4E C13 H11 N3 RESIDUE C4F 32 CONECT C15 4 O14 H15 H15A H15B CONECT O14 2 C15 C13 CONECT C13 3 O14 C16 C12 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C11 H18 CONECT C12 3 C13 C11 H12 CONECT C11 3 C18 C12 C10 CONECT C10 4 C11 C9 H10 H10A CONECT C9 3 C10 C1 C8 CONECT C1 3 C9 C6 C2 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C1 N7 N5 CONECT N5 2 C6 C4 CONECT C4 3 N5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET C4F 32 HETNAM C4F 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine FORMUL C4F C15 H14 N2 O1 RESIDUE C4H 54 CONECT C1 3 C2 C3 C10 CONECT C2 3 C1 C13 H2 CONECT C3 3 C1 N4 C7 CONECT N4 3 C3 C5 C6 CONECT C5 4 N4 H51 H52 H53 CONECT C6 4 N4 H61 H62 H63 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 C12 H13 CONECT S14 4 C11 N15 O26 O27 CONECT N15 3 S14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 S25 H241 H242 CONECT S25 2 C24 H25 CONECT O26 1 S14 CONECT O27 1 S14 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 S25 END HET C4H 54 HETSYN C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHY HETSYN 2 C4H L]-3-MERCAPTOPROPIONAMIDE HETNAM C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUT HETNAM 2 C4H YL]-3-SULFANYLPROPANAMIDE FORMUL C4H C19 H27 N3 O3 S2 RESIDUE C4L 28 CONECT O1 1 C4 CONECT C4 3 O1 O2 C3 CONECT O2 2 C4 H1 CONECT C3 4 C4 C2 N1 H2 CONECT C2 4 C3 C1 H3 H4 CONECT C1 4 C2 O3 H5 H6 CONECT O3 2 C1 H7 CONECT N1 3 C3 C5 H8 CONECT C5 3 N1 O4 C6 CONECT O4 1 C5 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 H13 H14 H15 CONECT H1 1 O2 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 O3 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 END HET C4L 28 HETNAM C4L N-butanoyl-L-homoserine FORMUL C4L C8 H15 N1 O4 RESIDUE C4M 55 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 H111 H112 H113 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C21 H19 CONECT N20 3 C19 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET C4M 55 HETSYN C4M INHIBITOR OF THROMBIN HETNAM C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2 HETNAM 2 C4M ,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C4M C20 H28 N2 O4 S1 RESIDUE C4P 61 CONECT N43 3 C40 C44 H43 CONECT C40 3 N43 O41 N1 CONECT O41 1 C40 CONECT N1 3 C40 C2 C6 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51A H52A CONECT C6 4 N1 C5 H61 H62 CONECT C44 4 N43 C45 C47 H44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 H54 CONECT C55 4 N54 C56 C58 H55 CONECT C56 3 C55 O57 H56 CONECT O57 1 C56 CONECT C58 4 C55 S1 H581 H582 CONECT S1 2 C58 C1 CONECT C1 4 S1 C62 H11 H12 CONECT C62 3 C1 C67 C63 CONECT C67 3 C62 C66 H67 CONECT C66 3 C67 C65 H66 CONECT C65 3 C66 C64 H65 CONECT C64 3 C65 C63 H64 CONECT C63 3 C62 C64 H63 CONECT C47 4 C44 C48 H471 H472 CONECT C48 3 C47 C49 C50 CONECT C49 3 C48 C51 H49 CONECT C51 3 C49 C53 H51 CONECT C53 3 C51 C52 H53 CONECT C52 3 C53 C50 H52 CONECT C50 3 C48 C52 H50 CONECT H43 1 N43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51A 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H44 1 C44 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H67 1 C67 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H50 1 C50 END HET C4P 61 HETSYN C4P MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FOR HETSYN 2 C4P MYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE HETNAM C4P N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN- HETNAM 2 C4P 4-YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL C4P C24 H29 N3 O4 S1 RESIDUE C4Q 50 CONECT C2 3 C3 N5 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM C10 CONECT C5 3 C6 C10 H5 CONECT N5 2 C2 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N5 C8 C10 CONECT CM 4 C4 N1' HM HMA CONECT C1' 4 N1' C2' H1' H1'A CONECT N1' 3 CM C1' C8' CONECT C10 3 C4 C5 C9 CONECT C2' 4 C1' N2' H2' H2'A CONECT N2' 3 C2' C3' HN2' CONECT C3' 4 N2' C4' H3' H3'A CONECT N3' 3 C4' C5' HN3' CONECT C4' 4 C3' N3' H4' H4'A CONECT N4' 3 C6' C7' HN4' CONECT C5' 4 N3' C6' H5' H5'A CONECT C6' 4 N4' C5' H6' H6'A CONECT C7' 4 N4' C8' H7' H7'A CONECT C8' 4 N1' C7' H8' H8'A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H3'A 1 C3' CONECT H4'A 1 C4' CONECT HM 1 CM CONECT HMA 1 CM CONECT HN2' 1 N2' CONECT HN3' 1 N3' CONECT HN4' 1 N4' END HET C4Q 50 HETNAM C4Q 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline FORMUL C4Q C18 H27 N5 RESIDUE C4R 29 CONECT OXT 2 C HXT CONECT O 1 C CONECT C 3 OXT O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA SG HB HBA CONECT SG 4 CB C15 RH HSG CONECT C15 4 SG C13 C10 H15 CONECT C13 4 C15 C12 C16 H13 CONECT C12 3 C13 C11 RH CONECT C11 3 C12 C10 RH CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C10 H17 H17A CONECT C10 4 C15 C11 C17 H10 CONECT RH 3 SG C12 C11 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H10 1 C10 CONECT HSG 1 SG END HET C4R 29 HETSYN C4R (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium HETNAM C4R (R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)pr HETNAM 2 C4R opanoic acid rhodium FORMUL C4R C10 H14 N1 O2 Rh1 S1 1+ RESIDUE C4S 34 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1N4 H2N4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C1' 4 N1 C2' S4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET C4S 34 HETNAM C4S 2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate) FORMUL C4S C9 H14 N3 O6 P1 S1 RESIDUE C4X 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O' H3' CONECT C4' 4 C3' O' H4'1 H4'2 CONECT O' 2 C3' C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET C4X 31 HETNAM C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE FORMUL C4X C9 H16 O6 RESIDUE C50 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 3 C4 C6 O9 CONECT C6 4 N1 N5 C22 C23 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT O9 2 N5 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 CL20 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT CL20 1 C15 CONECT CL21 1 C16 CONECT C22 4 C6 H22 H22A H22B CONECT C23 4 C6 H23 H23A H23B CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET C50 42 HETNAM C50 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dih HETNAM 2 C50 ydro-1,3,5-triazine-2,4-diamine FORMUL C50 C14 H19 Cl2 N5 O2 RESIDUE C52 44 CONECT C8 3 C3 C7 H8 CONECT C3 3 C8 C4 C2 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C1 CONECT C1 3 N2 N3 N1 CONECT N3 3 C1 HN3 HN3A CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 C5 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 3 C7 C10 C13 CONECT C10 3 C9 O1 N4 CONECT O1 1 C10 CONECT C13 3 C9 C14 C12 CONECT C14 4 C13 H14 H14A H14B CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N4 H11 CONECT N4 3 C10 C11 C15 CONECT C15 3 N4 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 4 C17 F2 F3 F1 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F1 1 C21 CONECT H8 1 C8 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET C52 44 HETNAM C52 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluorometh HETNAM 2 C52 yl)phenyl]pyridin-2(1H)-one FORMUL C52 C21 H15 F3 N4 O1 RESIDUE C53 21 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 H5 CONECT N1 2 C5 C1 CONECT C1 3 C2 N1 C6 CONECT C6 3 C1 C7 H6C1 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C8 3 C7 O1 N2 CONECT O1 1 C8 CONECT N2 3 C8 C9 H2N CONECT C9 3 S1 N2 N3 CONECT N3 2 C9 H3N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H3N1 1 N3 CONECT H2N 1 N2 END HET C53 21 HETNAM C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOL HETNAM 2 C53 IDIN-4-ONE FORMUL C53 C9 H7 N3 O1 S1 RESIDUE C54 16 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB CN HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CN HD2 CONECT CN 3 CA CD HN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HN 1 CN END HET C54 16 HETNAM C54 (1R)-cyclopent-2-ene-1-carboxylic acid FORMUL C54 C6 H8 O2 RESIDUE C56 51 CONECT O16 1 C15 CONECT C15 3 O16 C2 N17 CONECT C2 3 C15 C3 C1 CONECT C3 3 C2 O13 C4 CONECT O13 2 C3 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N10 C6 CONECT N10 3 C5 C12 C11 CONECT C12 4 N10 H121 H122 H123 CONECT C11 4 N10 H111 H112 H113 CONECT C6 3 C5 N7 C1 CONECT N7 3 C6 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT C1 3 C2 C6 H1 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C05 H181 H182 CONECT C05 4 C18 C06 N09 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C05 C08 C10 CONECT C10 4 N09 C13 H101 H102 CONECT C13 4 C10 H131 H132 H133 CONECT H17 1 N17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H05 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET C56 51 HETNAM C56 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHY HETNAM 2 C56 L}-2-METHOXY-5-NITROBENZAMIDE FORMUL C56 C17 H26 N4 O4 RESIDUE C57 51 CONECT O16 1 C15 CONECT C15 3 O16 C2 N17 CONECT C2 3 C15 C3 C1 CONECT C3 3 C2 O13 C4 CONECT O13 2 C3 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N10 C6 CONECT N10 3 C5 C12 C11 CONECT C12 4 N10 H121 H122 H123 CONECT C11 4 N10 H111 H112 H113 CONECT C6 3 C5 N7 C1 CONECT N7 3 C6 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT C1 3 C2 C6 H1 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C05 H181 H182 CONECT C07 4 C06 C08 H071 H072 CONECT C06 4 C07 C05 H061 H062 CONECT C05 4 C18 C06 N09 H05 CONECT N09 3 C05 C10 C08 CONECT C10 4 N09 C13 H101 H102 CONECT C08 4 C07 N09 H081 H082 CONECT C13 4 C10 H131 H132 H133 CONECT H1 1 C1 CONECT H17 1 N17 CONECT H4 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET C57 51 HETNAM C57 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHY HETNAM 2 C57 L}-2-METHOXY-5-NITROBENZAMIDE FORMUL C57 C17 H26 N4 O4 RESIDUE C58 55 CONECT C 4 N C1 C17 H CONECT N 3 C HN HNA CONECT S 2 C4 C7 CONECT C1 4 C N1 H1 H1A CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C5 CONECT N2 2 C2 C3 CONECT C3 3 N2 N3 C12 CONECT N3 2 C3 C4 CONECT C4 3 S N3 C5 CONECT N4 2 C14 C15 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 S C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C6 C10 H11 H11A CONECT C12 3 C3 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 N4 C13 H14 CONECT C15 3 N4 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 C C18 H17 H17A CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET C58 55 HETNAM C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro HETNAM 2 C58 [1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine FORMUL C58 C24 H25 N5 S1 RESIDUE C5A 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CD HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG2 4 CB2 CD HG21 HG22 CONECT CD 4 CB1 CG2 CE HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD 1 CD CONECT HOZ2 1 OZ2 END HET C5A 23 HETSYN C5A 1S,3S-ACPD HETNAM C5A (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid FORMUL C5A C7 H11 N1 O4 RESIDUE C5B 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CD HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG2 4 CB2 CD HG21 HG22 CONECT CD 4 CB1 CG2 CE HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD 1 CD CONECT HOZ2 1 OZ2 END HET C5B 23 HETSYN C5B 1S,3R-ACPD HETNAM C5B (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID FORMUL C5B C7 H11 N1 O4 RESIDUE C5C 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 H51 H52 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HXT 1 OXT END HET C5C 28 HETNAM C5C S-CYCLOPENTYL THIOCYSTEINE FORMUL C5C C8 H15 N1 O2 S2 RESIDUE C5D 65 CONECT C20 4 C22 C17 H20 H20A CONECT C22 4 C20 C23 H22 H22A CONECT C23 2 C22 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 F11 F19 F21 CONECT C26 4 C25 F28 F29 F30 CONECT O3 2 C25 HO3 CONECT F11 1 C27 CONECT F19 1 C27 CONECT F21 1 C27 CONECT F28 1 C26 CONECT F29 1 C26 CONECT F30 1 C26 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 H8 CONECT C10 4 C1 C5 H10 H10A CONECT C12 4 C13 H12 H12A H12B CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C20 C13 C16 C9 CONECT C18 4 C13 H18 H18A H18B CONECT O1 2 C1 HO1 CONECT C9 4 C17 H9 H9A H9B CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET C5D 65 HETNAM C5D (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-tri HETNAM 2 C5D fluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclo HETNAM 3 C5D pentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol FORMUL C5D C24 H32 F6 O3 RESIDUE C5E 28 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C C5 C4 CONECT C5 4 N C6 H51C H52C CONECT C6 4 C5 C10 C7 H6 CONECT C10 4 C6 N1 H101 H102 CONECT N1 3 C10 C9 HA CONECT C9 4 N1 C8 H91C H92C CONECT C8 4 C9 C7 C4 H8 CONECT C7 4 C6 C8 H71C H72C CONECT C4 3 N C8 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C C2 H1 CONECT H1 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HA 1 N1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 END HET C5E 28 HETSYN C5E CYTISINE HETNAM C5E (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2- HETNAM 2 C5E A][1,5]DIAZOCIN-8-ONE FORMUL C5E C11 H14 N2 O1 RESIDUE C5G 61 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO'2 CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D H3T CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HOD CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO'6 CONECT O5' 2 C1' C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO'2 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H3T 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOD 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO'6 1 O6' END HET C5G 61 HETNAM C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID E HETNAM 2 C5G STER FORMUL C5G C15 H25 N3 O16 P2 RESIDUE C5I 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C5 HN3 CONECT C5 3 N3 C6 N10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 N10 H9 CONECT N10 2 C5 C9 CONECT N11 2 C8 N12 CONECT N12 2 N11 N13 CONECT N13 3 C7 N12 C14 CONECT C14 4 N13 C16 C20 H14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C21 CONECT C20 4 C14 N19 H20 H20A CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H23 H23A CONECT C24 2 C23 N25 CONECT N25 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 END HET C5I 38 HETNAM C5I 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]py HETNAM 2 C5I ridin-1(6H)-yl)piperidin-1-yl]propanenitrile FORMUL C5I C15 H15 N7 O1 RESIDUE C5L 48 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H71 H72 H73 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CA' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT CA' 4 O2' CB' HCA1 HCA2 CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5'' 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HCA1 1 CA' CONECT HCA2 1 CA' CONECT HCB1 1 CB' CONECT HCB2 1 CB' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HO3' 1 O3' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET C5L 48 HETNAM C5L 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen p HETNAM 2 C5L hosphate) FORMUL C5L C13 H22 N3 O9 P1 RESIDUE C5M 68 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 H111 H112 H113 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 C20 N27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C19 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 CL34 C35 CONECT CL34 1 C33 CONECT C35 3 C29 C33 H35 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 END HET C5M 68 HETNAM C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYL HETNAM 2 C5M BUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C5M C27 H33 Cl1 N2 O4 S1 RESIDUE C5P 35 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET C5P 35 HETNAM C5P CYTIDINE-5'-MONOPHOSPHATE FORMUL C5P C9 H14 N3 O8 P1 RESIDUE C5X 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' O' H4' CONECT C5' 4 C4' O' H5'1 H5'2 CONECT O' 2 C4' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' END HET C5X 34 HETNAM C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE FORMUL C5X C10 H18 O6 RESIDUE C60 114 CONECT CS1 4 CS2 CS3 CS4 SS CONECT CS2 4 CS1 HS21 HS22 HS23 CONECT CS3 4 CS1 HS31 HS32 HS33 CONECT CS4 4 CS1 HS41 HS42 HS43 CONECT SS 4 CS1 OS1 OS2 CNF CONECT OS1 1 SS CONECT OS2 1 SS CONECT CNF 4 SS CAF HNF1 HNF2 CONECT CAF 4 CNF CBF CF HAF CONECT CBF 4 CAF C1F HBF1 HBF2 CONECT C1F 3 CBF C2F C6F CONECT C2F 3 C1F C3F H2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F H6F CONECT CF 3 CAF OF NH CONECT OF 1 CF CONECT NH 3 CF CAH HNH CONECT CAH 4 NH CBH CH HAH CONECT CBH 4 CAH C1H HBH1 HBH2 CONECT C1H 3 CBH N1H C2H CONECT N1H 3 C1H C3H HNH1 CONECT C2H 3 C1H N2H H2H CONECT N2H 2 C2H C3H CONECT C3H 3 N1H N2H H3H CONECT CH 3 CAH OH NC CONECT OH 1 CH CONECT NC 3 CH CAC HNC CONECT CAC 4 NC CBC CC HAC CONECT CBC 4 CAC C1C HBC1 HBC2 CONECT C1C 4 CBC C2C C6C H1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C1C C5C H6C1 H6C2 CONECT CC 4 CAC OC CNV H62 CONECT OC 2 CC H63 CONECT CNV 4 CC CAV HNV1 HNV2 CONECT CAV 4 CNV CBV CV HAV CONECT CBV 4 CAV C1V C2V HBV CONECT C1V 4 CBV H1V1 H1V2 H1V3 CONECT C2V 4 CBV H2V1 H2V2 H2V3 CONECT CV 3 CAV OV NT CONECT OV 1 CV CONECT NT 3 CV C1T HNT CONECT C1T 4 NT C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T C4T H3T1 H3T2 CONECT C4T 4 C3T H4T1 H4T2 H4T3 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS23 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HS41 1 CS4 CONECT HS42 1 CS4 CONECT HS43 1 CS4 CONECT HNF1 1 CNF CONECT HNF2 1 CNF CONECT HAF 1 CAF CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F 1 C6F CONECT HNH 1 NH CONECT HAH 1 CAH CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HNH1 1 N1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT HNC 1 NC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H1C 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HNV1 1 CNV CONECT HNV2 1 CNV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT H1V1 1 C1V CONECT H1V2 1 C1V CONECT H1V3 1 C1V CONECT H2V1 1 C2V CONECT H2V2 1 C2V CONECT H2V3 1 C2V CONECT HNT 1 NT CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H4T3 1 C4T CONECT H62 1 CC CONECT H63 1 OC END HET C60 114 HETNAM C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL HETNAM 2 C60 ]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROX HETNAM 3 C60 Y-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE FORMUL C60 C39 H63 N5 O6 S1 RESIDUE C61 82 CONECT C2 4 O3 H2C1 H2C2 H2C3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C11 CONECT O8 2 C9 C12 CONECT C9 4 O8 H9C1 H9C2 H9C3 CONECT C10 3 C11 C15 H10 CONECT C11 3 O7 C10 C12 CONECT C12 3 O8 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C61 82 HETNAM C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3- HETNAM 2 C61 (3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE FORMUL C61 C27 H48 N2 O5 RESIDUE C62 33 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6C1 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N2 O5 CONECT N2 3 C9 C8 HA CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT O5 1 C9 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6C1 1 C6 CONECT HA 1 N2 END HET C62 33 HETNAM C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]F HETNAM 2 C62 URAN-2-YL}BENZENESULFONAMIDE FORMUL C62 C14 H10 N2 O5 S2 RESIDUE C64 38 CONECT O 1 C13 CONECT S 2 C7 C8 CONECT BR 1 C18 CONECT C1 3 C3 C10 H1 CONECT N1 3 C6 C10 C17 CONECT C2 3 C4 C5 H2 CONECT N2 2 C8 C15 CONECT C3 3 C1 C14 H3 CONECT N3 2 C6 C11 CONECT C4 3 C2 N4 C12 CONECT N4 3 C4 C13 HN4 CONECT C5 3 C2 C18 H5 CONECT C6 3 N1 N3 C8 CONECT C7 3 S C15 H7 CONECT C8 3 S N2 C6 CONECT C9 3 C11 C14 H9 CONECT C10 3 C1 N1 C11 CONECT C11 3 N3 C9 C10 CONECT C12 3 C4 C16 H12 CONECT C13 3 O N4 C17 CONECT C14 3 C3 C9 H14 CONECT C15 3 N2 C7 H15 CONECT C16 3 C12 C18 H16 CONECT C17 4 N1 C13 H17 H17A CONECT C18 3 BR C5 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET C64 38 HETNAM C64 N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidaz HETNAM 2 C64 ol-1-yl]acetamide FORMUL C64 C18 H13 Br1 N4 O1 S1 RESIDUE C66 48 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET C66 48 HETNAM C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE FORMUL C66 C14 H24 N6 O4 RESIDUE C69 39 CONECT CAB 4 OAA H1 H2 H3 CONECT OAA 2 CAB CAD CONECT CAD 3 OAA CAC CAE CONECT CAC 3 CAD CAN H4 CONECT CAN 3 CAC OAM CAO CONECT OAM 2 CAN CAL CONECT CAL 4 OAM H5 H6 H7 CONECT CAO 3 CAN CAP H8 CONECT CAP 3 CAO CAE H9 CONECT CAE 3 CAD CAP NAF CONECT NAF 3 CAE CAQ CAG CONECT CAQ 3 NAF OAW CAR CONECT OAW 1 CAQ CONECT CAR 4 CAQ SAS H10 H11 CONECT SAS 2 CAR CAG CONECT CAG 4 NAF SAS CAH H12 CONECT CAH 3 CAG CAI CAT CONECT CAI 3 CAH CAJ H13 CONECT CAJ 3 CAI BRA CAV CONECT BRA 1 CAJ CONECT CAV 3 CAJ CAU H14 CONECT CAU 3 CAV CAT H15 CONECT CAT 3 CAH CAU H16 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAO CONECT H9 1 CAP CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAG CONECT H13 1 CAI CONECT H14 1 CAV CONECT H15 1 CAU CONECT H16 1 CAT END HET C69 39 HETNAM C69 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thia HETNAM 2 C69 zolidin-4-one FORMUL C69 C17 H16 Br1 N1 O3 S1 RESIDUE C6A 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 F7 CONECT F7 1 C6 CONECT F8 1 C4 CONECT C9 4 C2 C10 H9 H9A CONECT C10 4 C9 C11 N33 H10 CONECT C11 4 C10 C12 O32 H11 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 O17 C23 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 C29 H18 CONECT C19 4 C14 C18 H19 H19A CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT C29 4 C18 C30 C31 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C29 C30 H31 H31A CONECT O32 2 C11 HO32 CONECT N33 3 C10 C34 HN33 CONECT C34 3 N33 C35 O36 CONECT C35 4 C34 H35 H35A H35B CONECT O36 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 CONECT HN33 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET C6A 74 HETNAM C6A N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpro HETNAM 2 C6A pyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluoro HETNAM 3 C6A phenyl)-3-hydroxybutan-2-yl]acetamide FORMUL C6A C29 H38 F2 N2 O3 RESIDUE C6B 35 CONECT O1P 2 P HO1P CONECT P 4 O1P O2P O3P O3' CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O3' 2 P C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET C6B 35 HETNAM C6B [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydro HETNAM 2 C6B xy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate FORMUL C6B C9 H14 N3 O8 P1 RESIDUE C6C 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT END HET C6C 31 HETNAM C6C S-CYCLOHEXYL THIOCYSTEINE FORMUL C6C C9 H17 N1 O2 S2 RESIDUE C6G 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 CH3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 3 O O7 CH3 CONECT O 1 C CONECT O7 2 C HO7 CONECT CH3 4 O6 C H31 H32 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO7 1 O7 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET C6G 43 HETNAM C6G 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-eryt HETNAM 2 C6G hro-pentofuranosyl)-9H-purin-2-amine FORMUL C6G C12 H16 N5 O9 P1 RESIDUE C6L 34 CONECT O4 1 C5 CONECT C5 3 O4 C6 N1 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C4 C2 H3 CONECT C4 3 C3 O2 O1 CONECT O2 1 C4 CONECT O1 2 C4 HO1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 O3 H1 H1A CONECT O3 2 C1 HO3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO3 1 O3 END HET C6L 34 HETNAM C6L N-hexanoyl-L-homoserine FORMUL C6L C10 H19 N1 O4 RESIDUE C6P 39 CONECT N 3 C4A CA HN CONECT C 3 O CA OXT CONECT O 1 C CONECT P 4 OP3 OP1 OP2 OP4 CONECT OP3 2 P HOP3 CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP4 2 P C5M CONECT C5M 4 OP4 C5 H5M1 H5M2 CONECT C5 3 C5M C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 N C4 H4A1 H4A2 CONECT CA 4 N C CB HA CONECT OXT 2 C HOXT CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT HN 1 N xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG END HET C6P 39 HETSYN C6P 4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-M HETSYN 2 C6P ETHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM HETNAM C6P N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 C6P 4-YL}METHYL)-L-CYSTEINE FORMUL C6P C11 H17 N2 O7 P1 S1 RESIDUE C6Q 109 CONECT N 3 C25 C17 HN CONECT C5 4 C6 C4 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C5 C3 H4 H4A CONECT O25 1 C25 CONECT C25 3 N O25 C26 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 CI H30 H30A CONECT CI 3 C30 CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CI CK1 HJ1 CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C6 C8 H7 H7A CONECT C1 4 C2 H1 H1A H1B CONECT HN 1 N CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C6Q 109 HETSYN C6Q (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSY HETSYN 2 C6Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C6Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 C6Q ,3-dihydroxyheptadecyl}-6-phenylhexanamide FORMUL C6Q C36 H63 N1 O9 RESIDUE C6W 44 CONECT C2 4 N H21C H22C H23C CONECT C3 4 N H31C H32C H33C CONECT C1 4 N H11C H12C H13C CONECT C4 4 C5 N H41C H42C CONECT C5 4 C4 O1 H51C H52C CONECT C10 3 C9 C11 H10 CONECT CAI 3 C13 C9 HAI CONECT C13 3 CAI C12 H13 CONECT C6 4 C7 O2 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C9 3 C10 CAI C8 CONECT O3 1 P CONECT P 4 O3 O4 O1 O2 CONECT O4 1 P CONECT O1 2 C5 P CONECT N 4 C2 C3 C1 C4 CONECT O2 2 C6 P CONECT C8 4 C7 C9 H81C H82C CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HAI 1 CAI CONECT H13 1 C13 END HET C6W 44 HETNAM C6W 3-Cyclohexyl-1-Propylphosphocholine FORMUL C6W C14 H24 N1 O4 P1 RESIDUE C70 44 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 S03 C11 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C06 CONECT C05 3 C01 C04 C09 CONECT C06 3 C04 N07 C12 CONECT N07 2 C06 N08 CONECT N08 2 N07 C09 CONECT C09 3 C05 N08 N10 CONECT N10 3 C09 C13 HN10 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT CL24 1 C21 CONECT N25 3 C12 HN25 HN2A CONECT O26 1 C12 CONECT H01 1 C01 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET C70 44 HETNAM C70 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2 HETNAM 2 C70 ,3-d]pyridazine-7-carboxamide FORMUL C70 C18 H18 Cl1 N5 O1 S1 RESIDUE C71 70 CONECT C2 4 C1 C3 H21 H22A CONECT C5 3 C6 N4 N7 CONECT C6 4 C5 H61 H62 H63 CONECT C1 4 C2 C27 C30 C31 CONECT C3 4 C2 N4 C12 H3 CONECT C9 3 S8 C22 C26 CONECT N4 3 C5 C3 HN4 CONECT N7 2 C5 S8 CONECT S8 4 C9 N7 O10 O11 CONECT O10 1 S8 CONECT O11 1 S8 CONECT C12 3 C3 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT C15 4 N13 C17 C21 C16 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 S19 H181 H182 CONECT S19 4 C18 C20 O32 O33 CONECT C20 4 S19 C21 H201 H202 CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C9 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C9 C25 H26 CONECT C27 4 C1 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C1 C29 H301 H302 CONECT C31 4 C1 H311 H312 H313 CONECT O32 1 S19 CONECT O33 1 S19 CONECT N34 3 C16 H341 H342 CONECT C16 4 C15 N34 H161 H162 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN13 1 N13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H161 1 C16 CONECT H162 1 C16 END HET C71 70 HETNAM C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4 HETNAM 2 C71 -YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFON HETNAM 3 C71 YL)ETHANIMIDOYL]-L-ALANINAMIDE FORMUL C71 C23 H36 N4 O5 S2 RESIDUE C72 45 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 S03 C11 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C06 CONECT C05 3 C01 C04 C09 CONECT C06 3 C04 C07 C12 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 C05 N08 N10 CONECT N10 3 C09 C13 HN10 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT CL24 1 C21 CONECT N25 3 C12 HN25 HN2A CONECT O26 1 C12 CONECT H01 1 C01 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET C72 45 HETNAM C72 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3 HETNAM 2 C72 ,2-c]pyridine-7-carboxamide FORMUL C72 C19 H19 Cl1 N4 O1 S1 RESIDUE C73 44 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 N06 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C19 CONECT N06 3 C02 C07 HN06 CONECT C07 3 N06 N08 O09 CONECT N08 3 C07 HN08 HN0A CONECT O09 1 C07 CONECT C10 3 C03 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 C18 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C05 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT CL25 1 C22 CONECT H04 1 C04 CONECT HN06 1 N06 CONECT HN08 1 N08 CONECT HN0A 1 N08 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET C73 44 HETNAM C73 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin HETNAM 2 C73 -3-yl]thiophene-3-carboxamide FORMUL C73 C17 H19 Cl1 N4 O2 S1 RESIDUE C75 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 C61 H6 CONECT C61 4 N6 H611 H612 H613 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 HA CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N CONECT N2 3 C9 C8 H2N CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6 1 N6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 C6 CONECT H3N 1 N3 CONECT H2N 1 N2 END HET C75 37 HETNAM C75 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C75 YL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE FORMUL C75 C15 H13 N3 O4 S2 RESIDUE C77 74 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBI CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT OAD 1 CAZ CONECT CAG 3 CBA NBJ HAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAK HAI HAIA CONECT CAJ 4 CAH CAL HAJ HAJA CONECT CAK 4 CAI CBA HAK HAKA CONECT CAL 4 CAJ CBF HAL HALA CONECT CAM 4 SAY CBM HAM HAMA CONECT CAN 4 CBE NBJ HAN HANA CONECT NAR 2 NAS CBA CONECT NAS 2 NAR NBJ CONECT NAT 3 CAZ CBM HNAT CONECT NAU 3 CAZ CBN HNAU CONECT OAV 2 CBE CBI CONECT OAW 2 CBG CBL CONECT OAX 2 CBH CBL CONECT SAY 2 CAM CBF CONECT CAZ 3 OAD NAT NAU CONECT CBA 3 CAG CAK NAR CONECT CBE 4 CAN OAV CBG HBE CONECT CBF 4 CAL SAY CBN HBF CONECT CBG 4 OAW CBE CBH HBG CONECT CBH 4 OAX CBG CBI HBH CONECT CBI 4 N9 OAV CBH HBI CONECT NBJ 3 CAG CAN NAS CONECT CBL 4 CAA CAB OAW OAX CONECT CBM 4 CAM NAT CBN HBM CONECT CBN 4 NAU CBF CBM HBN CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAT 1 NAT CONECT HNAU 1 NAU CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBM 1 CBM CONECT HBN 1 CBN END HET C77 74 HETNAM C77 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S HETNAM 2 C77 ,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pent HETNAM 3 C77 yl}-1H-1,2,3-triazol-1-yl)adenosine FORMUL C77 C25 H34 N10 O4 S1 RESIDUE C78 88 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C7 HC51 CONECT C7 3 C5 C6 C8 CONECT C6 3 C2 C7 HC61 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 3 O9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H121 CONECT C13 4 N12 C14 C21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C20 H171 CONECT C18 3 C15 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C17 C19 O23 CONECT C21 3 C13 O22 N28 CONECT O22 1 C21 CONECT O23 2 C20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 H251 CONECT O26 1 P24 CONECT O27 2 P24 H271 CONECT N28 3 C21 C29 H281 CONECT C29 4 N28 C30 C34 C35 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 C29 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H371 CONECT C38 4 N37 C39 C43 H381 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C38 C42 C44 H431 CONECT C44 3 C43 N45 O46 CONECT N45 3 C44 H451 H452 CONECT O46 1 C44 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H121 1 N12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 xxCONECT H251 1 O25 xxCONECT H271 1 O27 CONECT H281 1 N28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H451 1 N45 CONECT H452 1 N45 END HET C78 88 HETNAM C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYL HETNAM 2 C78 CARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC A HETNAM 3 C78 CID 3-AMINOBENZYLESTER FORMUL C78 C31 H42 N5 O9 P1 RESIDUE C7C 20 CONECT CL 1 C1 CONECT C1 3 CL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 S8 CONECT S8 2 C4 C9 CONECT C9 3 S8 C13 S10 CONECT C13 3 C9 C14 N12 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 1 C14 CONECT S10 2 C9 N11 CONECT N11 2 S10 N12 CONECT N12 2 C13 N11 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 END HET C7C 20 HETNAM C7C 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox HETNAM 2 C7C ylate FORMUL C7C C9 H4 Cl1 N2 O2 S2 1- RESIDUE C7M 67 CONECT C1 4 O2 H42 H43 H44 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H45 CONECT C5 3 C4 C6 H46 CONECT C6 3 C5 C7 S9 CONECT C7 3 C6 C8 H47 CONECT C8 3 C3 C7 H48 CONECT S9 4 C6 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 H49 CONECT C13 4 N12 C14 H50 H51 CONECT C14 4 C13 O16 C17 H15 CONECT O16 2 C14 H52 CONECT C17 4 C14 C19 N26 H18 CONECT C19 4 C17 C20 H53 H54 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H55 CONECT C22 3 C21 C23 H56 CONECT C23 3 C22 C24 H57 CONECT C24 3 C23 C25 H58 CONECT C25 3 C20 C24 H59 CONECT N26 4 C17 C29 H27 H28 CONECT C29 4 N26 C30 H60 H61 CONECT C30 3 C29 C31 C36 CONECT C31 3 C30 C32 H62 CONECT C32 3 C31 CL33 C34 CONECT CL33 1 C32 CONECT C34 3 C32 C35 H63 CONECT C35 3 C34 C36 H64 CONECT C36 3 C30 C35 N37 CONECT N37 3 C36 C38 N41 CONECT C38 3 N37 N39 H65 CONECT N39 2 C38 N40 CONECT N40 3 N39 N41 H40 CONECT N41 3 N37 N40 H41 CONECT H42 1 C1 CONECT H43 1 C1 CONECT H44 1 C1 CONECT H45 1 C4 CONECT H46 1 C5 CONECT H47 1 C7 CONECT H48 1 C8 CONECT H49 1 N12 CONECT H50 1 C13 CONECT H51 1 C13 CONECT H15 1 C14 CONECT H52 1 O16 CONECT H18 1 C17 CONECT H53 1 C19 CONECT H54 1 C19 CONECT H55 1 C21 CONECT H56 1 C22 CONECT H57 1 C23 CONECT H58 1 C24 CONECT H59 1 C25 CONECT H27 1 N26 CONECT H28 1 N26 CONECT H60 1 C29 CONECT H61 1 C29 CONECT H62 1 C31 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C38 CONECT H40 1 N40 CONECT H41 1 N41 END HET C7M 67 HETSYN C7M INHIBITOR OF THROMBIN HETNAM C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BEN HETNAM 2 C7M ZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-P HETNAM 3 C7M HENYLBUTAN-2-AMINIUM FORMUL C7M C25 H30 Cl1 N6 O4 S1 1+ RESIDUE C7P 21 CONECT N1 3 C1 C5 PT1 CONECT C1 3 N1 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 N1 C4 H6 CONECT PT1 4 N1 N2 N3 CL1 CONECT N2 4 PT1 HN HNA HND CONECT N3 4 PT1 HNB HNC HNE CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT CL1 1 PT1 CONECT HN 1 N2 CONECT HNA 1 N2 CONECT HNB 1 N3 CONECT HNC 1 N3 CONECT HND 1 N2 CONECT HNE 1 N3 END HET C7P 21 HETNAM C7P cis-diammine(pyridine)chloroplatinum(II) FORMUL C7P C5 H11 Cl1 N3 Pt1 2+ RESIDUE C80 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7C1 H7C2 CONECT N8 3 C7 C16 C9 CONECT C16 3 N8 C15 H16 CONECT C9 3 N8 C14 C10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C16 C14 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 N25 C26 H24 CONECT N25 3 C24 H251 H252 CONECT C26 4 C24 O27 C28 H26 CONECT O27 2 C26 H27 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H27 1 O27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H26 1 C26 END HET C80 78 HETNAM C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIME HETNAM 2 C80 THYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE FORMUL C80 C30 H41 N3 O4 RESIDUE C85 34 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C85 34 HETNAM C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C85 YL]FURAN-2-YL}BENZENESULFONAMIDE FORMUL C85 C14 H11 N3 O4 S2 RESIDUE C88 50 CONECT CAJ 4 CAH CAY H1 H2 CONECT CAH 4 CAJ NAP H3 H4 CONECT NAP 3 CAH CAI H5 CONECT CAI 4 NAP CAK H7 H8 CONECT CAK 4 CAI CAY H9 H10 CONECT CAY 4 CAJ CAK CAL H11 CONECT CAL 4 CAY NAZ H12 H13 CONECT NAZ 3 CAL NAO C4 CONECT NAO 2 NAZ CAV CONECT C4 3 NAZ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H14 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H15 H16 CONECT C5 3 C4 C6 CAV CONECT CAV 3 NAO C5 CAS CONECT CAS 3 CAV CAG CAD CONECT CAG 3 CAS CAR H17 CONECT CAR 3 CAG CAB CAU CONECT CAB 4 CAR H18 H19 H20 CONECT CAU 3 CAR OAQ CAE CONECT OAQ 2 CAU CAA CONECT CAA 4 OAQ H21 H22 H23 CONECT CAE 3 CAU CAD H24 CONECT CAD 3 CAS CAE H25 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 NAP CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAY CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 C2 CONECT H15 1 NAC CONECT H16 1 NAC CONECT H17 1 CAG CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAE CONECT H25 1 CAD END HET C88 50 HETNAM C88 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1 HETNAM 2 C88 H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL C88 C19 H24 N6 O1 RESIDUE C8C 33 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N18 N3 CONECT C4 3 C5 N3 O5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N18 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 C12 N15 C17 CONECT C17 3 C9 C16 H17 CONECT N18 2 C2 C6 CONECT N3 3 C2 C4 H3 CONECT O5 1 C4 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 N15 END HET C8C 33 HETNAM C8C 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one FORMUL C8C C14 H14 N4 O1 RESIDUE C8D 82 CONECT O1 1 C6 CONECT C6 3 O1 O2 N1 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C11 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 H111 H112 CONECT N1 3 C6 C5 H1 CONECT C5 4 N1 C2 C12 H5 CONECT C2 4 C5 C1 C3 C4 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT C12 3 C5 O3 N2 CONECT O3 1 C12 CONECT N2 3 C12 C16 C13 CONECT C16 4 N2 C17 C15 H16 CONECT C17 3 C16 N3 O4 CONECT N3 3 C17 C18 H3 CONECT C18 4 N3 C19 B H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 HA CONECT B 3 C18 O6 O8 CONECT O6 2 B H6 CONECT O8 1 B CONECT O4 1 C17 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C16 C14 H151 H152 CONECT O7 2 C14 C21 CONECT C21 3 O7 N4 C29 CONECT N4 2 C21 C22 CONECT C22 3 N4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C29 C25 CONECT C29 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C29 C27 H28 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HA 1 O5 CONECT H6 1 O6 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 END HET C8D 82 HETNAM C8D N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{( HETNAM 2 C8D 1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQU HETNAM 3 C8D INOLIN-1-YLOXY)-L-PROLINAMIDE FORMUL C8D C29 H40 B1 N4 O8 1- RESIDUE C8E 55 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO2 1 O21 END HET C8E 55 HETNAM C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE FORMUL C8E C16 H34 O5 RESIDUE C8F 115 CONECT F 1 CL CONECT CL 3 F CK1 CK2 CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CK1 CI HJ1 CONECT CK2 3 CL CJ2 HK2 CONECT CJ2 3 CK2 CI HJ2 CONECT CI 3 CJ1 CJ2 C32 CONECT C32 4 CI C31 H32 H32A CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C27 H28 H28A CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 3 C26 O25 N CONECT O25 1 C25 CONECT N 3 C25 C17 HN CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT HK2 1 CK2 CONECT HJ2 1 CJ2 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN 1 N CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C8F 115 HETSYN C8F (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACT HETSYN 2 C8F OPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C8F 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyr HETNAM 2 C8F anosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide FORMUL C8F C38 H66 F1 N1 O9 RESIDUE C8M 49 CONECT N1 3 C1 HN1 HN1A CONECT C1 3 N1 C4 O1 CONECT C4 4 C1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT O1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET C8M 49 HETSYN C8M 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyl HETSYN 2 C8M adenosine HETNAM C8M 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3 HETNAM 2 C8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]p HETNAM 3 C8M ropanamide FORMUL C8M C15 H23 N7 O4 RESIDUE C8P 115 CONECT O25 1 C25 CONECT C25 3 O25 C26 N CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 CI H32 H32A CONECT CI 3 C32 CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CI CK1 HJ1 CONECT N 3 C25 C17 HN CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT HN 1 N CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C8P 115 HETSYN C8P (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSY HETSYN 2 C8P L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C8P N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 C8P ,3-dihydroxyheptadecyl}-8-phenyloctanamide FORMUL C8P C38 H67 N1 O9 RESIDUE C8R 57 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N8 N9 CONECT N8 3 C8 H2 H3 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H4 CONECT O1A 2 PA H5 CONECT O1B 1 PB CONECT C1D 4 N1 C2D O4D H6 CONECT C2' 4 C1' O2' C3' H7 CONECT O2' 2 C2' H8 CONECT O2A 1 PA CONECT O2B 2 PB H9 CONECT C2D 4 C1D O2D C3D H10 CONECT O2D 2 C2D H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H14 CONECT O3D 2 C3D H15 CONECT C4' 4 C3' O4' C5' H16 CONECT O4' 2 C1' C4' CONECT C4D 4 C3D O4D C5D H17 CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H18 H19 CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H20 H21 CONECT O5D 2 PB C5D CONECT H1 1 C2 CONECT H2 1 N8 CONECT H3 1 N8 CONECT H4 1 C1' CONECT H5 1 O1A CONECT H6 1 C1D CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 O2B CONECT H10 1 C2D CONECT H11 1 O2D CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C3D CONECT H15 1 O3D CONECT H16 1 C4' CONECT H17 1 C4D CONECT H18 1 C5' CONECT H19 1 C5' CONECT H20 1 C5D CONECT H21 1 C5D END HET C8R 57 HETNAM C8R 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose FORMUL C8R C15 H21 N5 O14 P2 RESIDUE C90 59 CONECT C5 4 C6 N4 H51 H52 CONECT C6 3 C5 CC1 CC2 CONECT C9 3 C10 CD1 CD2 CONECT C10 2 C9 C11 CONECT O1 2 CA1 CA2 CONECT C11 2 C10 C12 CONECT C12 3 C11 CE1 CE2 CONECT C19 4 C18 C21 O20 H19 CONECT C15 3 C16 CF1 CF CONECT C16 3 C15 O16 N17 CONECT C18 4 C19 C22 N17 H18 CONECT C21 4 C19 H211 H212 H213 CONECT C22 3 C18 N23 O22 CONECT CA1 4 O1 CB1 HA11 HA12 CONECT CA2 4 O1 CB2 HA21 HA22 CONECT CB1 4 CA1 N4 HB11 HB12 CONECT CB2 4 CA2 N4 HB21 HB22 CONECT N4 3 C5 CB1 CB2 CONECT CC1 3 C6 CD1 HC1 CONECT CC2 3 C6 CD2 HC2 CONECT CD1 3 C9 CC1 HD1 CONECT CD2 3 C9 CC2 HD2 CONECT CE1 3 C12 CF1 HE1 CONECT CE2 3 C12 CF HE2 CONECT CF1 3 C15 CE1 HF1 CONECT CF 3 C15 CE2 HF CONECT O16 1 C16 CONECT N17 3 C16 C18 HN17 CONECT O20 2 C19 HO20 CONECT N23 3 C22 O24 HN23 CONECT O22 1 C22 CONECT O24 2 N23 HO24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HF1 1 CF1 CONECT HF 1 CF CONECT HN17 1 N17 CONECT HO20 1 O20 CONECT HN23 1 N23 CONECT HO24 1 O24 END HET C90 59 HETNAM C90 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}- HETNAM 2 C90 4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide FORMUL C90 C24 H27 N3 O5 RESIDUE C92 53 CONECT C23 4 C24 C12 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C12 H26 H26A CONECT C12 4 C23 C26 C13 H12 CONECT C13 4 C12 C11 H13 H13A CONECT C11 4 C13 N10 H11 H11A CONECT N10 3 C11 C8 HN10 CONECT C8 3 N10 O9 C4 CONECT O9 1 C8 CONECT C4 3 C8 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C14 C2 CONECT C14 4 C7 H14 H14A H14B CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O15 N16 CONECT O15 1 C1 CONECT N16 3 C1 C17 HN16 CONECT C17 3 N16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 N27 N19 CONECT N27 3 C20 HN27 HN2A CONECT N19 2 C20 C18 CONECT C18 3 C17 N19 H18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN16 1 N16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H18 1 C18 END HET C92 53 HETNAM C92 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methy HETNAM 2 C92 l-benzene-1,3-dicarboxamide FORMUL C92 C21 H26 N4 O2 RESIDUE C94 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C24 C14 CONECT C24 4 C15 F26 F27 F25 CONECT F26 1 C24 CONECT F27 1 C24 CONECT F25 1 C24 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C94 37 HETNAM C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C94 YL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL C94 C15 H10 F3 N3 O4 S2 RESIDUE C95 32 CONECT O4 1 C19 CONECT O3 2 C19 H3 CONECT C16 3 C15 C17 C19 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C19 3 O4 O3 C16 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H3 1 O3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HA 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C95 32 HETNAM C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C95 YL]FURAN-2-YL}BENZOIC ACID FORMUL C95 C15 H10 N2 O4 S1 RESIDUE C96 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 C20 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT C20 4 C6 H201 H202 H203 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C96 37 HETNAM C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)E HETNAM 2 C96 THYL]-2-FURYL}BENZENESULFONAMIDE FORMUL C96 C15 H13 N3 O4 S2 RESIDUE C99 30 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 O1 N2 N3 CONECT O1 2 C1 HO1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 O4 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT O4 1 CA2 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET C99 30 HETSYN C99 CHROMOPHORE (THR-PHE-GLY) HETNAM C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5 HETNAM 2 C99 -DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID FORMUL C99 C8 H13 N3 O6 RESIDUE C9A 70 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 N2 C6 H7 H7A CONECT C8 3 N5 C9 C30 CONECT C9 3 C8 F10 C11 CONECT F10 1 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 C31 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C29 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT S25 4 C22 C26 O27 O28 CONECT C26 4 S25 H26 H26A H26B CONECT O27 1 S25 CONECT O28 1 S25 CONECT C29 3 C12 N17 C30 CONECT C30 3 C8 C29 H30 CONECT C31 3 C15 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 C34 CONECT C34 4 O33 C35 H34 H34A CONECT C35 3 C34 C36 C41 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 CL39 C40 CONECT CL39 1 C38 CONECT C40 3 C38 C41 H40 CONECT C41 3 C35 C40 H41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 END HET C9A 70 HETNAM C9A 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4 HETNAM 2 C9A -(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-c HETNAM 3 C9A arboxylate FORMUL C9A C30 H29 Cl1 F1 N3 O5 S1 RESIDUE C9H 24 CONECT CAA 4 CAC HAA HAAA HAAB CONECT CAB 3 NAG NAI HAB CONECT CAC 4 CAA CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE SAJ HAF HAFA CONECT NAG 2 CAB NAH CONECT NAH 3 NAG CAK HNAH CONECT NAI 2 CAB CAK CONECT SAJ 2 CAF CAK CONECT CAK 3 NAH NAI SAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAH 1 NAH END HET C9H 24 HETNAM C9H 5-(pentylsulfanyl)-1H-1,2,4-triazole FORMUL C9H C7 H13 N3 S1 RESIDUE C9M 28 CONECT C2 3 O12 C3 C1 CONECT O12 2 C2 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 4 C8 O10 H6 H7 CONECT O10 2 C9 C11 CONECT C11 4 O10 H8 H9 H10 CONECT C6 3 C5 C1 H11 CONECT C1 3 C2 C6 O13 CONECT O13 2 C1 C14 CONECT C14 4 O13 H12 H13 H14 CONECT H1 1 O12 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C6 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 END HET C9M 28 HETNAM C9M 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol FORMUL C9M C11 H14 O3 RESIDUE C9P 44 CONECT C1 3 C2 C6 B CONECT N1 3 C3 S1 HN1 CONECT C16 3 C15 C11 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C8 3 C9 C7 S2 CONECT C9 3 C8 C10 H9 CONECT O1 2 B HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 C4 CONECT C4 3 C3 C5 C01 CONECT O4 1 S1 CONECT C10 3 C9 S1 S3 CONECT C5 3 C4 C6 H5 CONECT O5 1 S2 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S3 H7 CONECT O3 1 S1 CONECT C01 3 C4 O01 O02 CONECT O01 1 C01 CONECT S1 4 N1 O4 C10 O3 CONECT O02 2 C01 HO02 CONECT O2 2 B HO2 CONECT S2 4 C8 O5 O6 C11 CONECT S3 2 C10 C7 CONECT O6 1 S2 CONECT C11 3 C16 C12 S2 CONECT B 3 C1 O1 O2 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO02 1 O02 CONECT HO2 1 O2 END HET C9P 44 HETSYN C9P 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBO HETSYN 2 C9P XY-PHENYLBORONIC ACID HETNAM C9P 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2- HETNAM 2 C9P yl]sulfonyl}amino)benzoic acid FORMUL C9P C17 H14 B1 N1 O8 S3 RESIDUE CA 1 END HET CA 1 HETNAM CA CALCIUM ION FORMUL CA Ca1 2+ RESIDUE CA0 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT CB 3 O1B N2B O3A CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 CB CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT N2B 3 CB HN2B HN2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA CB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN2B 1 N2B CONECT HN2A 1 N2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET CA0 41 HETNAM CA0 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine FORMUL CA0 C11 H15 N6 O8 P1 RESIDUE CA1 17 CONECT CX5 4 CX6 H1 HX51 HX52 CONECT CX6 4 CX5 CX7 H2 H3 CONECT CX7 3 CX6 OX8 OX9 CONECT OX8 1 CX7 CONECT OX9 2 CX7 CJ1 CONECT CJ1 4 OX9 CJ2 H4 H5 CONECT CJ2 4 CJ1 H6 H7 H8 CONECT H1 1 CX5 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT H2 1 CX6 CONECT H3 1 CX6 CONECT H4 1 CJ1 CONECT H5 1 CJ1 CONECT H6 1 CJ2 CONECT H7 1 CJ2 CONECT H8 1 CJ2 END HET CA1 17 HETNAM CA1 ETHYL PROPIONATE FORMUL CA1 C5 H10 O2 RESIDUE CA2 44 CONECT O2 1 C7 CONECT C7 3 O2 O1 C1 CONECT O1 2 C7 H1 CONECT C1 4 C7 O3 C2 C6 CONECT O3 2 C1 H3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C8 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HC CONECT C6 4 C1 C5 H6C1 H6C2 CONECT C8 4 C3 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HA 1 C3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET CA2 44 HETSYN CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARB HETSYN 2 CA2 OXYLIC ACID HETNAM CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLO HETNAM 2 CA2 HEXANECARBOXYLIC ACID FORMUL CA2 C16 H22 O6 RESIDUE CA3 120 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 HT21 HT22 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 C11 CONECT CT5 3 CT4 NT6 CT7 CONECT C11 3 CT4 CT9 HT10 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 HNT6 CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 3 C11 CT8 HT9 CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA3 HA11 HA12 CONECT CA2 3 OA2 NT1 CA5 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 HT11 HT12 CONECT CA3 4 CA1 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA2 CA4 HA51 HA52 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT10 1 C11 CONECT HT6 1 CT6 CONECT HNT6 1 NT6 CONECT HT7 1 CT7 CONECT HT9 1 CT9 CONECT HT8 1 CT8 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HT1 1 NT1 CONECT HT11 1 CT1 CONECT HT12 1 CT1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 END HET CA3 120 HETNAM CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE FORMUL CA3 C36 H54 N9 O17 P3 S1 RESIDUE CA4 58 CONECT C4 3 C5 C3 H4 CONECT C14 4 C8 C13 C15 H14 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 CL6 CONECT C11 4 C9 C12 H111 H112 CONECT C7 3 C6 C8 H7 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C11 C8 C10 H9 CONECT C10 4 C5 C9 C19 C1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C14 C12 C18 C17 CONECT C3 3 C4 C2 O3 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C22 C2 H1 CONECT C22 4 C1 C2 H221 H222 CONECT C2 4 C3 C1 C22 H2 CONECT O3 1 C3 CONECT CL6 1 C6 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H211 H212 H213 CONECT O20 1 C20 CONECT O17 2 C17 C23 CONECT C23 3 O17 C24 O23 CONECT C24 4 C23 H241 H242 H243 CONECT O23 1 C23 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H1 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET CA4 58 HETNAM CA4 CYPROTERONE ACETATE FORMUL CA4 C24 H29 Cl1 O4 RESIDUE CA5 111 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HCA1 HCA2 HCA3 CONECT CPB 4 CP8 HCB1 HCB2 HCB3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 HT21 HT22 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 C11 CONECT CT5 3 CT4 NT6 CT7 CONECT C11 3 CT4 CT9 HT10 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 HNT6 CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 3 C11 CT8 BR CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA2 HA11 HA12 CONECT CA2 3 CA1 OA2 NT1 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 HT11 HT12 CONECT BR 1 CT9 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HCA1 1 CPA CONECT HCA2 1 CPA CONECT HCA3 1 CPA CONECT HCB1 1 CPB CONECT HCB2 1 CPB CONECT HCB3 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT10 1 C11 CONECT HT6 1 CT6 CONECT HNT6 1 NT6 CONECT HT7 1 CT7 CONECT HT8 1 CT8 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HT1 1 NT1 CONECT HT11 1 CT1 CONECT HT12 1 CT1 END HET CA5 111 HETNAM CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE FORMUL CA5 C33 H47 Br1 N9 O17 P3 S1 RESIDUE CA6 95 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PAR CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAX CONECT PAR 4 O3' OAS OAT OAU CONECT OAS 2 PAR HOAS CONECT OAT 2 PAR HOAT CONECT OAU 1 PAR CONECT PAX 4 O5' OAY OBN OBP CONECT OAY 2 PAX PAZ CONECT PAZ 4 OAY OBA OBM OBO CONECT OBA 2 PAZ CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBQ CBR CONECT CBD 4 CBC CBE OBY HBD CONECT CBE 3 CBD NBF OBS CONECT NBF 3 CBE CBG HNBF CONECT CBG 4 NBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 3 CBH NBJ OBT CONECT NBJ 3 CBI CBK HNBJ CONECT CBK 4 NBJ CBL HBK HBKA CONECT CBL 4 CBK CBU HBL HBLA CONECT OBM 1 PAZ CONECT OBN 1 PAX CONECT OBO 2 PAZ HOBO CONECT OBP 2 PAX HOBP CONECT CBQ 4 CBC HBQ HBQA HBQB CONECT CBR 4 CBC HBR HBRA HBRB CONECT OBS 1 CBE CONECT OBT 1 CBI CONECT CBU 4 CBL CBV HBU HBUA CONECT CBV 4 CBU SBW HBV HBVA CONECT SBW 4 CBV CBX OBZ OCA CONECT CBX 4 SBW HBX HBXA HBXB CONECT OBY 2 CBD HOBY CONECT OBZ 1 SBW CONECT OCA 1 SBW CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOAS 1 OAS xxCONECT HOAT 1 OAT CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL xxCONECT HOBO 1 OBO xxCONECT HOBP 1 OBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBXB 1 CBX CONECT HOBY 1 OBY END HET CA6 95 HETNAM CA6 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 CA6 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 CA6 -2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxid HETNAM 4 CA6 anylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-buty HETNAM 5 CA6 l] hydrogen phosphate FORMUL CA6 C24 H42 N7 O18 P3 S1 RESIDUE CA7 82 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBJ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAB 2 CAR HOAB CONECT OAF 2 CBF HOAF CONECT OAG 2 CBG HOAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAL HAI HAIA CONECT CAJ 4 CAH CAM HAJ HAJA CONECT CAK 4 CAN CAO HAK HAKA CONECT CAL 4 CAI CAP HAL HALA CONECT CAM 4 CAJ CAS HAM HAMA CONECT CAN 4 CAK CAT HAN HANA CONECT CAO 4 CAK CAU HAO HAOA CONECT CAP 4 CAL OAX HAP HAPA CONECT CAR 4 OAB CBB HAR HARA CONECT CAS 4 CAM CAZ HAS HASA CONECT CAT 4 CAN CAZ HAT HATA CONECT CAU 4 CAO CAZ HAU HAUA CONECT OAV 2 CBB CBH CONECT OAX 2 CAP CBH CONECT CAZ 4 CAS CAT CAU HAZ CONECT CBB 4 CAR OAV CBJ HBB CONECT CBF 4 OAF CBG CBH HBF CONECT CBG 4 OAG CBF CBJ HBG CONECT CBH 4 OAV OAX CBF HBH CONECT CBJ 4 O1 CBB CBG HBJ CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBJ 1 CBJ END HET CA7 82 HETNAM CA7 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-gl HETNAM 2 CA7 ucopyranoside FORMUL CA7 C25 H46 O11 RESIDUE CA8 102 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PAR CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAX CONECT PAR 4 O3' OAS OAT OAU CONECT OAS 2 PAR HOAS CONECT OAT 2 PAR HOAT CONECT OAU 1 PAR CONECT PAX 4 O5' OAY OBN OBP CONECT OAY 2 PAX PAZ CONECT PAZ 4 OAY OBA OBM OBO CONECT OBA 2 PAZ CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBQ CBR CONECT CBD 4 CBC CBE OBY HBD CONECT CBE 3 CBD NBF OBS CONECT NBF 3 CBE CBG HNBF CONECT CBG 4 NBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 3 CBH NBJ OBT CONECT NBJ 3 CBI CBK HNBJ CONECT CBK 4 NBJ CBL HBK HBKA CONECT CBL 4 CBK CBU HBL HBLA CONECT OBM 2 PAZ HOBM CONECT OBN 2 PAX HOBN CONECT OBO 1 PAZ CONECT OBP 1 PAX CONECT CBQ 4 CBC HBQ HBQA HBQB CONECT CBR 4 CBC HBR HBRA HBRB CONECT OBS 1 CBE CONECT OBT 1 CBI CONECT CBU 4 CBL CBV HBU HBUA CONECT CBV 4 CBU SBW HBV HBVA CONECT SBW 4 CBV CBX OBZ OCA CONECT CBX 3 SBW CCB CCF CONECT OBY 2 CBD HOBY CONECT OBZ 1 SBW CONECT OCA 1 SBW CONECT CCB 3 CBX CCC HCB CONECT CCC 3 CCB CCD HCC CONECT CCD 3 CCC CCE HCD CONECT CCE 3 CCD CCF HCE CONECT CCF 3 CBX CCE HCF CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOAS 1 OAS xxCONECT HOAT 1 OAT CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL xxCONECT HOBM 1 OBM xxCONECT HOBN 1 OBN CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HOBY 1 OBY CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HCD 1 CCD CONECT HCE 1 CCE CONECT HCF 1 CCF END HET CA8 102 HETNAM CA8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 CA8 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 CA8 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 CA8 idene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]buty HETNAM 5 CA8 l] hydrogen phosphate FORMUL CA8 C29 H44 N7 O18 P3 S1 RESIDUE CA9 72 CONECT C1 3 C4 C6 C21 CONECT C2 4 C3 C5 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C1 C3 H4 CONECT C5 4 C2 C6 C9 C10 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C5 C8 C12 H9 CONECT C10 4 C5 H10 H10A H10B CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 C19 O20 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT O20 2 C17 HO20 CONECT C21 2 C1 C22 CONECT C22 2 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O29 H25 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 O30 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 C25 HO29 CONECT O30 2 C27 HO30 CONECT C31 4 C26 H31 H31A H31B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET CA9 72 HETNAM CA9 (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methy HETNAM 2 CA9 l-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4- HETNAM 3 CA9 yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol FORMUL CA9 C27 H42 O3 RESIDUE CAA 94 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2'1 H2'2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4'1 H4'2 H4'3 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2 CONECT H2'2 1 C2 CONECT H4'1 1 C4 CONECT H4'2 1 C4 CONECT H4'3 1 C4 END HET CAA 94 HETNAM CAA ACETOACETYL-COENZYME A FORMUL CAA C25 H40 N7 O18 P3 S1 RESIDUE CAB 20 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 O4 O5 CONECT C3 4 C2 CA H3 H3A CONECT CA 4 C3 N C H4 CONECT N 3 CA H H2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT O4 2 C2 H8 CONECT O5 2 C2 H9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT H8 1 O4 CONECT H9 1 O5 END HET CAB 20 HETNAM CAB 4,4-dihydroxy-5-oxo-L-norvaline FORMUL CAB C5 H9 N1 O5 RESIDUE CAC 11 CONECT AS 4 O1 O2 C1 C2 CONECT O1 1 AS CONECT O2 1 AS CONECT C1 4 AS H11 H12 H13 CONECT C2 4 AS H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CAC 11 HETSYN CAC dimethylarsinate HETNAM CAC CACODYLATE ION FORMUL CAC C2 H6 As1 O2 1- RESIDUE CAD 12 CONECT AS 4 C1 C2 O1 O2 CONECT C1 4 AS H11 H12 H13 CONECT C2 4 AS H21 H22 H23 CONECT O1 2 AS HO1 CONECT O2 1 AS CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O1 END HET CAD 12 HETSYN CAD HYDROXYDIMETHYLARSINE OXIDE HETNAM CAD CACODYLIC ACID FORMUL CAD C2 H7 As1 O2 RESIDUE CAE 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAE 28 HETNAM CAE CAMPHANE FORMUL CAE C10 H18 RESIDUE CAF 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB AS CONECT AS 4 SG CE1 CE2 O1 CONECT CE1 4 AS HE11 HE12 HE13 CONECT CE2 4 AS HE21 HE22 HE23 CONECT O1 1 AS CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET CAF 23 HETSYN CAF CYSTEIN-S-YL CACODYLATE HETNAM CAF S-DIMETHYLARSINOYL-CYSTEINE FORMUL CAF C5 H12 As1 N1 O3 S1 RESIDUE CAG 66 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG C' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B HO3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B HO2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 4 O3G CM' C1' H' CONECT CM' 4 C' HCM1 HCM2 HCM3 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O'L O'M CONECT O'L 1 N2' CONECT O'M 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' xxCONECT HOG2 1 O2G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3 1 O3' CONECT H2' 1 C2B CONECT HO2 1 O2' CONECT H1' 1 C1B CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H' 1 C' CONECT HCM1 1 CM' CONECT HCM2 1 CM' CONECT HCM3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET CAG 66 HETNAM CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ES HETNAM 2 CAG TER] FORMUL CAG C18 H23 N6 O16 P3 RESIDUE CAH 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAH 28 HETNAM CAH 5-EXO-HYDROXYCAMPHOR FORMUL CAH C10 H16 O2 RESIDUE CAI 126 CONECT C20 4 C21 C6 H201 H202 CONECT C21 3 C20 O21 H21 CONECT O21 1 C21 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C20 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C22 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 O12 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C22 4 C8 H221 H222 H223 CONECT O1 1 C1 CONECT O9 1 C9 CONECT O12 2 C12 C13 CONECT O15 2 C1 C15 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A N3A HC3A CONECT C4A 4 C3A C5A O1B HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT O4 2 C4 C19 CONECT C1B 4 C2B O1B O5B HC1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O1B 2 C4A C1B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT C1C 3 O4B C2C O1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C C5C HC3C CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT C5C 4 C3C H5C1 H5C2 H5C3 CONECT O1C 1 C1C CONECT C17 3 C18 O3 O17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 O4 H191 H192 H193 CONECT O3 2 C3 C17 CONECT O17 1 C17 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO2A 1 O2A CONECT HC1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT HC3C 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A END HET CAI 126 HETNAM CAI CARBOMYCIN A FORMUL CAI C42 H67 N1 O16 RESIDUE CAJ 98 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PAR CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAX CONECT PAR 4 O3' OAS OAT OAU CONECT OAS 2 PAR HOAS CONECT OAT 2 PAR HOAT CONECT OAU 1 PAR CONECT PAX 4 O5' OAY OBN OBP CONECT OAY 2 PAX PAZ CONECT PAZ 4 OAY OBA OBM OBO CONECT OBA 2 PAZ CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBQ CBR CONECT CBD 4 CBC CBE OCB HBD CONECT CBE 3 CBD NBF OBS CONECT NBF 3 CBE CBG HNBF CONECT CBG 4 NBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 3 CBH NBJ OBT CONECT NBJ 3 CBI CBK HNBJ CONECT CBK 4 NBJ CBL HBK HBKA CONECT CBL 4 CBK CBU HBL HBLA CONECT OBM 2 PAZ HOBM CONECT OBN 1 PAX CONECT OBO 1 PAZ CONECT OBP 2 PAX HOBP CONECT CBQ 4 CBC HBQ HBQA HBQB CONECT CBR 4 CBC HBR HBRA HBRB CONECT OBS 1 CBE CONECT OBT 1 CBI CONECT CBU 4 CBL CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 3 CBV OBX OBZ CONECT OBX 2 CBW CBY CONECT CBY 4 OBX CCA HBY HBYA CONECT OBZ 1 CBW CONECT CCA 4 CBY HCA HCAA HCAB CONECT OCB 2 CBD HOCB CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOAS 1 OAS xxCONECT HOAT 1 OAT CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL xxCONECT HOBM 1 OBM xxCONECT HOBP 1 OBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA CONECT HOCB 1 OCB END HET CAJ 98 HETNAM CAJ ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9- HETNAM 2 CAJ yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxida HETNAM 3 CAJ nyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl HETNAM 4 CAJ -2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate FORMUL CAJ C26 H44 N7 O18 P3 RESIDUE CAK 31 CONECT OAN 1 PAM CONECT PAM 4 OAN OAO OAP OAL CONECT OAO 2 PAM HAO CONECT OAP 2 PAM HAP CONECT OAL 2 PAM CAK CONECT CAK 4 OAL CAF HAK1 HAK2 CONECT CAF 4 CAK CAA CAE HAF CONECT CAA 4 CAF OAG CAB HAA CONECT OAG 2 CAA HAG CONECT CAB 4 CAA OAH CAC HAB CONECT OAH 2 CAB HAH CONECT CAC 4 CAB OAI CAD HAC CONECT OAI 2 CAC HAI CONECT CAD 4 CAC OAJ CAE HAD CONECT OAJ 2 CAD HAJ CONECT CAE 4 CAF CAD HAE1 HAE2 xxCONECT HAO 1 OAO xxCONECT HAP 1 OAP CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAH 1 OAH CONECT HAC 1 CAC CONECT HAI 1 OAI CONECT HAD 1 CAD CONECT HAJ 1 OAJ CONECT HAE1 1 CAE CONECT HAE2 1 CAE END HET CAK 31 HETSYN CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL HETSYN 2 CAK PHOSPHORIC ACID HETNAM CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL HETNAM 2 CAK DIHYDROGEN PHOSPHATE FORMUL CAK C7 H15 O8 P1 RESIDUE CAL 51 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 HM1 HM2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET CAL 51 HETNAM CAL 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID FORMUL CAL C16 H31 N1 O3 RESIDUE CAM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 O C3 CONECT O 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAM 27 HETNAM CAM CAMPHOR FORMUL CAM C10 H16 O1 RESIDUE CAN 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG HG1 HG2 CONECT OG 2 CG NZ CONECT NZ 3 OG HNZ1 HNZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HXT 1 OXT END HET CAN 19 HETNAM CAN CANALINE FORMUL CAN C4 H10 N2 O3 RESIDUE CAO 85 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P O1P CONECT O1P 2 S1P HOS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HOS1 1 O1P END HET CAO 85 HETNAM CAO OXIDIZED COENZYME A FORMUL CAO C21 H36 N7 O17 P3 S1 RESIDUE CAP 35 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 C O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C 3 C2 O6 O7 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT O6 1 C CONECT O7 2 C HO7 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO7 1 O7 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET CAP 35 HETNAM CAP 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE FORMUL CAP C6 H14 O13 P2 RESIDUE CAQ 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CAQ 14 HETSYN CAQ 1,2-DIHYDROXYBENZENE HETNAM CAQ CATECHOL FORMUL CAQ C6 H6 O2 RESIDUE CAR 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CAR 35 HETNAM CAR CYTOSINE ARABINOSE-5'-PHOSPHATE FORMUL CAR C9 H14 N3 O8 P1 RESIDUE CAS 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB AS CONECT AS 3 SG CE1 CE2 CONECT CE1 4 AS HE11 HE12 HE13 CONECT CE2 4 AS HE21 HE22 HE23 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET CAS 22 HETNAM CAS S-(DIMETHYLARSENIC)CYSTEINE FORMUL CAS C5 H12 As1 N1 O2 S1 RESIDUE CAT 50 CONECT C1 4 C2 NE1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CA1 4 NE1 HA11 HA12 HA13 CONECT CB1 4 NE1 HB11 HB12 HB13 CONECT CC1 4 NE1 HC11 HC12 HC13 CONECT NE1 4 C1 CA1 CB1 CC1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT HC13 1 CC1 END HET CAT 50 HETNAM CAT DODECANE-TRIMETHYLAMINE FORMUL CAT C15 H34 N1 1+ RESIDUE CAU 44 CONECT O17 2 C16 H17 CONECT C16 4 O17 C18 C15 H16 CONECT C18 4 C16 N19 H181 H182 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C15 4 C16 O14 H151 H152 CONECT O14 2 C15 C13 CONECT C13 3 O14 C12 C9 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C4 CONECT N7 3 C8 C3 H7 CONECT C3 3 N7 C4 C2 CONECT C4 3 C9 C3 C5 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT H17 1 O17 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 END HET CAU 44 HETSYN CAU (S)-Carazolol HETNAM CAU (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2 HETNAM 2 CAU -ol FORMUL CAU C18 H22 N2 O2 RESIDUE CAV 49 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CB1 HH CONECT OH 2 CH HO CONECT CB1 4 CH CA' OB1 HB1 CONECT CA' 4 CB1 CB' C HA' CONECT CB' 4 CA' CG1 CG2 HB' CONECT CG1 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT OB1 2 CB1 HOB1 CONECT C 3 CA' O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1 CB1 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB1 1 OB1 CONECT HXT 1 OXT END HET CAV 49 HETNAM CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC HETNAM 2 CAV ACID FORMUL CAV C15 H29 N1 O4 RESIDUE CAW 47 CONECT C9 3 C14 C10 H9 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C18 C11 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C11 H15 CONECT C11 3 C12 C15 C10 CONECT C10 3 C9 C11 C8 CONECT C8 3 C10 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 H1 CONECT C1 4 N1 O5 C2 HA CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HD CONECT C2 4 C1 C3 O2 HB CONECT O2 2 C2 H2A CONECT H9 1 C9 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2 1 N2 CONECT H1 1 N1 CONECT HA 1 C1 CONECT HB 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HC 1 O4 CONECT H3 1 C3 CONECT HD 1 O3 CONECT H2A 1 O2 END HET CAW 47 HETNAM CAW N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida HETNAM 2 CAW nyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide FORMUL CAW C18 H20 N2 O7 RESIDUE CAX 31 CONECT O3 2 C10 HO3 CONECT C10 4 O3 O2 C9 H10 CONECT O2 2 C10 HO2 CONECT C9 4 C10 C1 H91 H92 CONECT C1 4 C9 C2 C5 H1 CONECT C2 4 C1 C8 C7 C3 CONECT C8 4 C2 H81 H82 H83 CONECT C7 4 C2 H71 H72 H73 CONECT C3 4 C2 C6 C4 H3 CONECT C6 4 C3 H61 H62 H63 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C1 C4 H51 H52 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 END HET CAX 31 HETSYN CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID HETNAM CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENT HETNAM 2 CAX ANONE FORMUL CAX C10 H18 O3 RESIDUE CAY 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SD HB1 HB2 CONECT CG 4 SD CE HG1 HG2 CONECT SD 2 CB CG CONECT CE 3 CG OF1 OF2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OF1 1 CE CONECT OF2 2 CE HF2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT HF2 1 OF2 END HET CAY 20 HETNAM CAY CARBOXYMETHYLENECYSTEINE FORMUL CAY C5 H9 N1 O4 S1 RESIDUE CAZ 50 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 HC31 HC32 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4AO CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N10 HC7 CONECT C8 3 C7 O9 HC8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10N CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15C CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C14 C17 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C18 O2A O2B CONECT O2A 2 C21 H2AO CONECT O2B 1 C21 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3' CONECT HC32 1 C3' CONECT H4AO 1 O4A CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10N 1 N10 CONECT H15C 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2AO 1 O2A END HET CAZ 50 HETNAM CAZ ACYLATED CEFTAZIDIME FORMUL CAZ C17 H19 N5 O7 S2 RESIDUE CB1 26 CONECT C 3 C1 C8 H1 CONECT C1 3 C C2 N CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H41 CONECT C5 3 C4 C8 N6 CONECT C8 3 C C5 N3 CONECT N 3 C1 O1 O2 CONECT O1 1 N CONECT O2 1 N CONECT C3 3 C2 N1 O CONECT N1 3 C3 HN11 HN12 CONECT O 1 C3 CONECT N6 3 C5 C7 C9 CONECT C7 4 N6 C9 H71 H72 CONECT C9 4 N6 C7 H91 H92 CONECT N3 3 C8 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT H1 1 C CONECT H41 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 END HET CB1 26 HETSYN CB1 CB1954 HETNAM CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE FORMUL CB1 C9 H8 N4 O5 RESIDUE CB2 35 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 BR C4 CONECT BR 1 C5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT H2P 1 OP2 xxCONECT H3P 1 OP3 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CB2 35 HETSYN CB2 5-BROMO-CYTIDINEMONOPHOSPHATE HETNAM CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIM HETNAM 2 CB2 IDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] E HETNAM 3 CB2 STER FORMUL CB2 C9 H13 Br1 N3 O8 P1 RESIDUE CB3 58 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 CP2 HP11 HP12 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP3 1 CP3 END HET CB3 58 HETNAM CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID FORMUL CB3 C24 H23 N5 O6 RESIDUE CB4 37 CONECT B 3 OB1 OB2 C7 CONECT OB1 2 B HB1O CONECT OB2 2 B HB2O CONECT C7 4 B N10 HC71 HC72 CONECT N10 3 C7 C11 H10N CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15C CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C14 C17 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C18 O2A O2B CONECT O2A 1 C21 CONECT O2B 2 C21 H2BO CONECT HB1O 1 OB1 CONECT HB2O 1 OB2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H10N 1 N10 CONECT H15C 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2BO 1 O2B END HET CB4 37 HETNAM CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)- HETNAM 2 CB4 4-THIAZOLEACETYL]AMINO]METHANEBORONATE FORMUL CB4 C10 H15 B1 N4 O6 S1 RESIDUE CB5 45 CONECT B25 4 B30 B26 C21 H25 CONECT H7 1 B7 CONECT H24 1 B24 CONECT H29 1 B29 CONECT H25 1 B25 CONECT H30 1 B30 CONECT H32 1 B32 CONECT H31 1 B31 CONECT H26 1 B26 CONECT H22 1 C22 CONECT H27 1 B27 CONECT H8 1 B8 CONECT H4 1 B4 CONECT H9 1 B9 CONECT H5 1 B5 CONECT H12 1 B12 CONECT H11 1 B11 CONECT H6 1 B6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H28 1 B28 CONECT H21 1 C21 CONECT H10 1 B10 END HET CB5 45 HETNAM CB5 COBALT BIS(1,2-DICARBOLLIDE) FORMUL CB5 C4 H22 B18 Co1 RESIDUE CB6 42 CONECT CAK 3 CAT CAS HAK CONECT CAT 3 CAK CAI CAU CONECT CAI 3 CAT CAH HAI CONECT CAH 3 CAI CAR CAA CONECT CAR 3 CAH CAJ HAR CONECT CAJ 3 CAR CAU HAJ CONECT CAU 3 CAT CAJ SAO CONECT SAO 2 CAU CAS CONECT CAS 3 CAK SAO CAL CONECT CAL 4 CAS OAN HAL1 HAL2 CONECT OAN 2 CAL CAQ CONECT CAQ 3 OAN CAG CAW CONECT CAG 3 CAQ CAX HAG CONECT CAX 4 CAG CAP OAF CAM CONECT CAP 3 CAX OAC OAB CONECT OAC 1 CAP CONECT OAB 2 CAP HAB CONECT OAF 2 CAX HAF CONECT CAM 4 CAX CAV HAM1 HAM2 CONECT CAV 4 CAM OAD CAW HAV CONECT OAD 2 CAV HAD CONECT CAW 4 CAQ CAV OAE HAW CONECT OAE 2 CAW HAE CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG 1 CAG CONECT HAW 1 CAW CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB 1 OAB CONECT HAV 1 CAV CONECT HAD 1 OAD CONECT HAE 1 OAE END HET CB6 42 HETNAM CB6 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophe HETNAM 2 CB6 n-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid FORMUL CB6 C17 H18 O6 S1 RESIDUE CB7 55 CONECT CAO 3 CBB CAZ HAO CONECT CBB 3 CAO CAK CBD CONECT CAK 3 CBB CAG HAK CONECT CAG 3 CAK SAU HAG CONECT SAU 2 CAG CBD CONECT CBD 3 CBB SAU CAM CONECT CAM 3 CBD CAI HAM CONECT CAI 3 CAM CAZ HAI CONECT CAZ 3 CAO CAI CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CBG CAX CONECT CBG 4 CAW CAV OAE CAR CONECT CAV 3 CBG OAB OAA CONECT OAB 1 CAV CONECT OAA 2 CAV HAA CONECT OAE 2 CBG HAE CONECT CAR 4 CBG CBE HAR1 HAR2 CONECT CBE 4 CAR OAC CBF HBE CONECT OAC 2 CBE HAC CONECT CBF 4 CBE OAD CAX HBF CONECT OAD 2 CBF HAD CONECT CAX 3 CAW CBF OAS CONECT OAS 2 CAX CAP CONECT CAP 4 OAS CAY HAP1 HAP2 CONECT CAY 3 CAP CAN CAH CONECT CAN 3 CAY CBA HAN CONECT CBA 3 CAN CAJ CBC CONECT CAJ 3 CBA CAF HAJ CONECT CAF 3 CAJ SAT HAF CONECT SAT 2 CAF CBC CONECT CBC 3 CBA SAT CAL CONECT CAL 3 CBC CAH HAL CONECT CAH 3 CAY CAL HAH CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAE 1 OAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAA 1 OAA CONECT HBE 1 CBE CONECT HAC 1 OAC CONECT HBF 1 CBF CONECT HAD 1 OAD CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAL 1 CAL END HET CB7 55 HETNAM CB7 (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b] HETNAM 2 CB7 THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-C HETNAM 3 CB7 ARBOXYLATE FORMUL CB7 C25 H22 O6 S2 RESIDUE CB8 49 CONECT CAV 3 CBB CAU OAQ CONECT CBB 4 CAV OAD CBA HBB CONECT OAD 2 CBB HAD CONECT CBA 4 CBB OAC CAP HBA CONECT OAC 2 CBA HAC CONECT CAP 4 CBA CBC HAP1 HAP2 CONECT CBC 4 CAP CAT OAE CAU CONECT CAT 3 CBC OAB OAA CONECT OAB 2 CAT HAB CONECT OAA 1 CAT CONECT OAE 2 CBC HAE CONECT CAU 3 CAV CBC CAO CONECT CAM 3 CAY CAX HAM CONECT CAY 3 CAM CAK CAZ CONECT CAK 3 CAY CAF HAK CONECT CAF 3 CAK CAG HAF CONECT CAG 3 CAF CAL HAG CONECT CAL 3 CAG CAZ HAL CONECT CAZ 3 CAY CAL SAS CONECT SAS 2 CAZ CAX CONECT CAX 3 CAM SAS CAN CONECT CAN 4 CAX OAQ HAN1 HAN2 CONECT OAQ 2 CAV CAN CONECT CAO 4 CAU CAW HAO1 HAO2 CONECT CAW 3 CAO CAJ SAR CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH SAR HAI CONECT SAR 2 CAW CAI CONECT HBB 1 CBB CONECT HAD 1 OAD CONECT HBA 1 CBA CONECT HAC 1 OAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAE 1 OAE CONECT HAB 1 OAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI END HET CB8 49 HETNAM CB8 (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHY HETNAM 2 CB8 DROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE FORMUL CB8 C21 H20 O6 S2 RESIDUE CB9 46 CONECT C 3 O CA H CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NAP SAQ HB CONECT CAA 4 CAZ HAA HAAA HAAB CONECT CAB 4 CAZ HAB HABA HABB CONECT OAD 1 CAR CONECT OAE 1 CAS CONECT OAF 1 CAT CONECT OAG 2 CAR HOAG CONECT OAH 2 CAS HOAH CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CAU HAM CONECT CAN 3 CAL CAU HAN CONECT NAP 3 CB CAX HNAP CONECT SAQ 2 CB CAZ CONECT CAR 3 OAD OAG CAX CONECT CAS 3 OAE OAH CAY CONECT CAT 3 N OAF CAY CONECT CAU 3 CAM CAN CAY CONECT CAX 4 NAP CAR CAZ HAX CONECT CAY 4 CAS CAT CAU HAY CONECT CAZ 4 CAA CAB SAQ CAX CONECT H 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAP 1 NAP CONECT HAX 1 CAX CONECT HAY 1 CAY END HET CB9 46 HETSYN CB9 Bound form of Carbenicillin HETNAM CB9 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino HETNAM 2 CB9 }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli HETNAM 3 CB9 c acid FORMUL CB9 C17 H20 N2 O6 S1 RESIDUE CBA 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 N1 C5 H6 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C5A P CONECT N 3 C4A CA HN CONECT CA 4 N OA CB C CONECT OA 2 CA HOA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT HOA 1 OA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOT 1 OT CONECT HOD2 1 OD2 END HET CBA 43 HETNAM CBA N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE FORMUL CBA C12 H17 N2 O11 P1 RESIDUE CBB 63 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C10 CONECT C8 3 N7 C9 C31 CONECT C9 3 C4 C8 HC9 CONECT C10 4 N7 C11 H101 H102 CONECT C11 3 C10 C14 C18 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H161 CONECT C17 4 C16 C18 C19 H17 CONECT C18 3 C11 C17 H118 CONECT C19 3 C17 N20 N21 CONECT N20 3 C19 H201 H202 CONECT N21 2 C19 H21 CONECT C31 3 C8 O32 O49 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 C33 C37 C41 H334 CONECT C37 4 C34 C38 H37 H371 CONECT C38 4 C37 C39 H38 H381 CONECT C39 4 C38 C40 H39 H391 CONECT C40 4 C39 C41 C42 H40 CONECT C41 4 C34 C40 H411 H412 CONECT C42 3 C40 N43 N44 CONECT N43 3 C42 H431 H432 CONECT N44 2 C42 H44 CONECT O49 1 C31 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H161 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H21 1 N21 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H334 1 C34 CONECT H37 1 C37 CONECT H371 1 C37 CONECT H38 1 C38 CONECT H381 1 C38 CONECT H39 1 C39 CONECT H391 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H44 1 N44 END HET CBB 63 HETNAM CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID HETNAM 2 CBB 3-CARBAMIMIDOYL-BENZYLESTER FORMUL CBB C25 H31 N5 O2 RESIDUE CBC 37 CONECT F49 1 C46 CONECT C46 4 F49 F50 F51 C41 CONECT F50 1 C46 CONECT F51 1 C46 CONECT C41 3 C46 C42 C40 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C41 C45 S1 CONECT S1 4 C40 O38 O39 N33 CONECT O38 1 S1 CONECT O39 1 S1 CONECT N33 3 S1 N32 H33 CONECT N32 3 N33 C39 H32 CONECT C39 3 N32 O37 C54 CONECT O37 1 C39 CONECT C54 3 C39 C53 O40 CONECT C53 3 C54 C50 H53 CONECT O40 2 C54 C51 CONECT C51 3 O40 C50 C52 CONECT C50 3 C53 C51 C49 CONECT C49 3 C50 C48 H49 CONECT C52 3 C51 C47 H52 CONECT C47 3 C52 C48 H47 CONECT C48 3 C49 C47 CL1 CONECT CL1 1 C48 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H33 1 N33 CONECT H32 1 N32 CONECT H53 1 C53 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H47 1 C47 END HET CBC 37 HETNAM CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)B HETNAM 2 CBC ENZENESULFONOHYDRAZIDE FORMUL CBC C16 H10 Cl1 F3 N2 O4 S1 RESIDUE CBD 71 CONECT C1 3 SA C2 C14 CONECT SA 4 C1 O1A O2A O3A CONECT O1A 1 SA CONECT O2A 1 SA CONECT O3A 2 SA HOA3 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C3 C11 C13 CONECT C13 3 C12 C14 NB CONECT C14 3 C1 C13 H14 CONECT NB 3 C13 CB5 HNB CONECT CB1 3 SB CB2 CB6 CONECT SB 4 CB1 O1B O2B O3B CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB HOB3 CONECT CB2 3 CB1 CB3 NC CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 NB CB4 CB6 CONECT CB6 3 CB1 CB5 HB6 CONECT NC 3 CB2 CC6 HNC CONECT NC1 2 CC2 CC6 CONECT CC2 3 NC1 CL NC3 CONECT CL 1 CC2 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 NC5 ND CONECT NC5 2 CC4 CC6 CONECT CC6 3 NC NC1 NC5 CONECT ND 3 CC4 CD2 HND CONECT CD1 3 SD CD2 CD6 CONECT SD 4 CD1 O1D O2D O3D CONECT O1D 1 SD CONECT O2D 1 SD CONECT O3D 2 SD HOD3 CONECT CD2 3 ND CD1 CD3 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CD3 CD5 HD4 CONECT CD5 3 CD4 CD6 HD5 CONECT CD6 3 CD1 CD5 HD6 CONECT HOA3 1 O3A CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT HNB 1 NB CONECT HOB3 1 O3B CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HNC 1 NC CONECT HND 1 ND CONECT HOD3 1 O3D CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 END HET CBD 71 HETNAM CBD CIBACRON BLUE FORMUL CBD C29 H20 Cl1 N7 O11 S3 RESIDUE CBE 29 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 S4 C8 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C2 C6 CONECT C8 3 C3 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET CBE 29 HETSYN CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBO HETSYN 2 CBE XIN; CBX HETNAM CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMI HETNAM 2 CBE DE FORMUL CBE C12 H13 N1 O2 S1 RESIDUE CBF 28 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C7 C2 CONECT O1 2 C1 HO1 CONECT C7 3 C1 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET CBF 28 HETNAM CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CBF C7 H13 N1 O7 RESIDUE CBG 10 CONECT C1 3 O1 C2 H11 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET CBG 10 HETNAM CBG PROPANAL FORMUL CBG C3 H6 O1 RESIDUE CBH 32 CONECT O11 2 C12 H11 CONECT C12 3 O11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N15 C16 H14 CONECT N15 3 C14 H151 H152 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 S18 H171 H172 CONECT S18 2 C17 C19 CONECT C19 4 S18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H102 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 H24 CONECT H11 1 O11 CONECT H14 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H102 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 O24 END HET CBH 32 HETNAM CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE FORMUL CBH C9 H17 N1 O4 S1 RESIDUE CBI 45 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1 C4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET CBI 45 HETNAM CBI CELLOBIOSE FORMUL CBI C12 H22 O11 RESIDUE CBJ 38 CONECT O1 1 C2 CONECT C2 3 O1 C3 N12 CONECT C3 3 C2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 BR8 C9 CONECT BR8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 N12 CONECT N12 3 C2 C11 C13 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 C15 C23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C22 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 C22 CONECT C22 3 C17 O21 C23 CONECT C23 3 C14 C22 C24 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO26 1 O26 END HET CBJ 38 HETNAM CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl] HETNAM 2 CBJ -2,3-dihydro-1,4-benzodioxine-5-carboxylic acid FORMUL CBJ C18 H12 Br1 N1 O6 RESIDUE CBK 45 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1 C4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET CBK 45 HETNAM CBK 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose FORMUL CBK C12 H22 O11 RESIDUE CBL 38 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O18 O19 CONECT N11 3 C1 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 CL14 H131 H132 CONECT CL14 1 C13 CONECT C15 4 N11 C16 H151 H152 CONECT C16 4 C15 CL17 H161 H162 CONECT CL17 1 C16 CONECT O18 1 C10 CONECT O19 2 C10 HO9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO9 1 O19 END HET CBL 38 HETNAM CBL CHLORAMBUCIL FORMUL CBL C14 H19 Cl2 N1 O2 RESIDUE CBM 8 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O2 END HET CBM 8 HETNAM CBM CARBOXYMETHYL GROUP FORMUL CBM C2 H4 O2 RESIDUE CBN 86 CONECT C7 4 O1 H71 H72 H73 CONECT C8 4 C24 H81 H82 H83 CONECT C12 4 C24 H121 H122 H123 CONECT C13 4 C21 C24 O1 H13 CONECT C21 4 C13 C22 O2 H21 CONECT C22 4 C21 C23 O11 H22 CONECT C23 4 C22 O3 O4 H23 CONECT C24 4 C8 C12 C13 O3 CONECT CL1 1 C28 CONECT C27 3 C28 C35 O4 CONECT C28 3 CL1 C27 C4 CONECT C4 3 C28 C32 O6 CONECT C11 3 C31 O6 O7 CONECT C31 3 C11 C9 N1 CONECT C9 3 C31 C32 O5 CONECT C32 3 C4 C9 C33 CONECT C33 3 C32 C35 H33 CONECT C35 3 C27 C33 H35 CONECT C14 3 C15 N1 O8 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 O9 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C25 4 C17 C26 H251 H252 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 C30 C34 CONECT C30 4 C29 H301 H302 H303 CONECT C34 4 C29 H341 H342 H343 CONECT N1 3 C31 C14 HN1 CONECT O1 2 C7 C13 CONECT O2 2 C21 C10 CONECT O3 2 C23 C24 CONECT O4 2 C23 C27 CONECT O5 2 C9 H5 CONECT O6 2 C4 C11 CONECT O7 1 C11 CONECT O8 1 C14 CONECT O9 2 C18 H9 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N2 C10 CONECT N2 3 C3 C5 HN2 CONECT C5 3 C1 N2 C6 CONECT C6 4 C5 H61 H62 H63 CONECT C10 3 O2 C3 O10 CONECT O10 1 C10 CONECT O11 2 C22 H11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HN1 1 N1 CONECT H5 1 O5 CONECT H9 1 O9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 O11 END HET CBN 86 HETNAM CBN CLOROBIOCIN FORMUL CBN C35 H37 Cl1 N2 O11 RESIDUE CBO 91 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C24 C25 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 C26 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C8 C13 C15 C27 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C28 CONECT C18 4 C13 C17 C20 H18 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C33 C34 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C17 C22 H231 H232 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C4 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C14 H271 H272 H273 CONECT C28 4 C17 H281 H282 H283 CONECT C29 3 C30 O3 O29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O32 O33 CONECT C33 3 C21 O34 O35 CONECT C34 4 C21 H341 H342 H343 CONECT O3 2 C3 C29 CONECT O11 1 C11 CONECT O29 1 C29 CONECT O32 1 C32 CONECT O33 2 C32 H33 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H33 1 O33 CONECT H35 1 O35 END HET CBO 91 HETNAM CBO CARBENOXOLONE FORMUL CBO C34 H50 O7 RESIDUE CBP 48 CONECT O1 2 N2 HO1I CONECT N2 3 O1 C3 HN21 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 HC51 HC52 CONECT C6 4 C5 C7 C11 S12 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT S12 4 C6 O13 O14 C15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 S12 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT O21 2 C18 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 CL28 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 H271 CONECT CL28 1 C25 CONECT HO1I 1 O1 CONECT HN21 1 N2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 END HET CBP 48 HETNAM CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO- HETNAM 2 CBP PYRAN-4-YL}-N-HYDROXY-ACETAMIDE FORMUL CBP C19 H20 Cl1 N1 O6 S1 RESIDUE CBQ 26 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O2 O3 C1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C1 4 P1 N1 P2 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C6 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT P2 4 C1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 END HET CBQ 26 HETSYN CBQ [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPH HETSYN 2 CBQ ONATE HETNAM CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHO HETNAM 2 CBQ NIC ACID FORMUL CBQ C6 H9 Cl1 N2 O6 P2 RESIDUE CBR 34 CONECT BR 1 C5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 BR C6 C4 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET CBR 34 HETNAM CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL CBR C9 H13 Br1 N3 O7 P1 RESIDUE CBS 57 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A N2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H61A H62A CONECT C7A 3 C8A N2A O7A CONECT C8A 4 C7A H81A H82A H83A CONECT N2A 3 C2A C7A HN2A CONECT O1A 2 C1A C4B CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT O7A 1 C7A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B N2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H61B H62B CONECT C7B 3 C8B N2B O7B CONECT C8B 4 C7B H81B H82B H83B CONECT N2B 3 C2B C7B HN2B CONECT O1B 2 C1B HO1B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT O7B 1 C7B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H61A 1 C6A CONECT H62A 1 C6A CONECT H81A 1 C8A CONECT H82A 1 C8A CONECT H83A 1 C8A CONECT HN2A 1 N2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H61B 1 C6B CONECT H62B 1 C6B CONECT H81B 1 C8B CONECT H82B 1 C8B CONECT H83B 1 C8B CONECT HN2B 1 N2B CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT HO6B 1 O6B END HET CBS 57 HETNAM CBS DI(N-ACETYL-D-GLUCOSAMINE) FORMUL CBS C16 H28 N2 O11 RESIDUE CBT 35 CONECT CL3 1 C29 CONECT C29 3 CL3 C28 C27 CONECT C28 3 C29 C26 H28 CONECT C26 3 C28 C22 H26 CONECT C27 3 C29 C25 H27 CONECT C25 3 C27 C22 H25 CONECT C22 3 C26 C25 C17 CONECT C17 4 C22 N13 H171 H172 CONECT N13 3 C17 C16 C1 CONECT C16 3 N13 N18 N19 CONECT N18 2 C16 N20 CONECT N20 3 N18 N21 H20 CONECT N21 2 N20 N19 CONECT N19 2 C16 N21 CONECT C1 4 N13 C2 H11 H12 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 CL8 C6 CONECT CL8 1 C7 CONECT C6 3 C7 C4 H6 CONECT C4 3 C2 C6 H4 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 N20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 END HET CBT 35 HETNAM CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE FORMUL CBT C15 H13 Cl2 N5 RESIDUE CBU 24 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 OXT H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O6 2 C6 HE CONECT OXT 2 C5 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT HOT 1 OXT CONECT HE 1 O6 END HET CBU 24 HETNAM CBU (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL FORMUL CBU C6 H12 O6 RESIDUE CBV 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 END HET CBV 35 HETNAM CBV 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL CBV C9 H13 Br1 N3 O8 P1 RESIDUE CBW 80 CONECT C1 4 C2 C10 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C24 C25 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 C14 C26 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C8 C13 C15 C27 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C28 CONECT C18 4 C13 C17 C20 H18 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C33 C34 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C17 C22 H231 H232 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C4 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C14 H271 H272 H273 CONECT C28 4 C17 H281 H282 H283 CONECT C33 3 C21 O34 O35 CONECT C34 4 C21 H341 H342 H343 CONECT O3 2 C3 HA CONECT O11 1 C11 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H9 1 C9 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 O35 END HET CBW 80 HETNAM CBW (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC HETNAM 2 CBW ACID FORMUL CBW C30 H46 O4 RESIDUE CBX 5 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C HO2 CONECT H 1 C CONECT HO2 1 O2 END HET CBX 5 HETNAM CBX CARBOXY GROUP FORMUL CBX C1 H2 O2 RESIDUE CBY 140 CONECT N59 3 C57 C71 HN59 CONECT C57 3 N59 O58 C56 CONECT O58 1 C57 CONECT C56 4 C57 C55 H56 H56A CONECT C55 4 C56 C17 H55 H55A CONECT C17 4 C55 C54 C18 C16 CONECT C54 4 C17 H54 H54A H54B CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C18 N24 C1 H19 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 HN62 HN6A CONECT O63 1 C61 CONECT C16 3 C17 N24 C15 CONECT N24 3 C19 C16 CO CONECT C15 3 C16 C53 C14 CONECT C53 4 C15 H53 H53A H53B CONECT C14 3 C15 C13 N23 CONECT C13 4 C14 C48 C12 H13 CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 N52 O51 CONECT N52 3 C50 HN52 HN5B CONECT O51 1 C50 CONECT C12 4 C13 C46 C47 C11 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C11 3 C12 N23 C10 CONECT N23 3 C14 C11 CO CONECT C10 3 C11 C9 H311 CONECT C9 3 C10 C8 N22 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 N45 O44 CONECT N45 3 C43 HN45 HN4A CONECT O44 1 C43 CONECT C7 4 C8 C36 C37 C6 CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 N40 O39 CONECT N40 3 C38 HN40 HN4B CONECT O39 1 C38 CONECT C6 3 C7 N22 C5 CONECT N22 3 C9 C6 CO CONECT C5 3 C6 C35 C4 CONECT C35 4 C5 H35 H35A H35B CONECT C4 3 C5 C3 N21 CONECT C3 4 C4 C30 C2 H3 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 HN33 HN3A CONECT O34 1 C32 CONECT C2 4 C3 C25 C1 C26 CONECT C25 4 C2 H25 H25A H25B CONECT C1 4 C19 C2 C20 N21 CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 C4 C1 CO CONECT CO 4 N24 N23 N22 N21 CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT C71 4 N59 C72 H67 H68 CONECT C72 4 C71 C73 O8 H69 CONECT C73 4 C72 H70 H71 H72 CONECT O8 2 C72 H73 CONECT HN59 1 N59 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H13 1 C13 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HN52 1 N52 CONECT HN5B 1 N52 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H311 1 C10 CONECT H8 1 C8 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT HN4A 1 N45 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN40 1 N40 CONECT HN4B 1 N40 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H67 1 C71 CONECT H68 1 C71 CONECT H69 1 C72 CONECT H70 1 C73 CONECT H71 1 C73 CONECT H72 1 C73 CONECT H73 1 O8 END HET CBY 140 HETNAM CBY COB(II)INAMIDE FORMUL CBY C48 H72 Co1 N11 O8 1+ RESIDUE CBZ 18 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C C1' CONECT C1' 4 O2 C1 H1'1 H1'2 CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 C CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CBZ 18 HETNAM CBZ CARBOBENZOXY GROUP FORMUL CBZ C8 H8 O2 RESIDUE CC0 81 CONECT P1 4 OR1 OR2 O10 C8 CONECT OR1 2 P1 HR1 CONECT OR2 1 P1 CONECT O10 2 P1 H10 CONECT C1 4 N1 C11 C14 HC11 CONECT N1 3 C1 C3 HN11 CONECT C0 4 C3 N2 C4 HC01 CONECT C3 3 N1 C0 O2 CONECT O2 1 C3 CONECT N2 3 C0 C12 HN21 CONECT C4 4 C0 C5 HC41 HC42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 HC61 CONECT C7 3 C5 C9 HC71 CONECT C8 3 P1 C6 C10 CONECT C9 3 C7 C10 HC91 CONECT C10 3 C8 C9 O3 CONECT O3 2 C10 C28 CONECT C11 4 C1 H111 H112 H113 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 H131 H132 H133 CONECT O4 1 C12 CONECT O5 2 C17 C20 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 C27 CONECT C17 3 O5 C16 C18 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 O5 C21 H201 H202 CONECT C21 4 C20 C22 C26 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 HN31 HN32 CONECT O6 1 C27 CONECT C28 4 O3 C29 H281 H282 CONECT C29 3 C28 O7 O8 CONECT O7 1 C29 CONECT O8 2 C29 HXT xxCONECT HR1 1 OR1 xxCONECT H10 1 O10 CONECT HC11 1 C1 CONECT HN11 1 N1 CONECT HC01 1 C0 CONECT HN21 1 N2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HXT 1 O8 END HET CC0 81 HETNAM CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY HETNAM 2 CC0 -PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-AC HETNAM 3 CC0 ETIC ACID FORMUL CC0 C29 H38 N3 O10 P1 RESIDUE CC1 86 CONECT C1 4 N1 C11 C14 HC11 CONECT N1 3 C1 C2 HN11 CONECT C2 3 N1 CO O3 CONECT CO 4 C2 N2 C4 HCO1 CONECT N2 3 CO C12 HN21 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 H131 H132 H133 CONECT O4 1 C12 CONECT C4 4 CO C5 HC41 HC42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 HC61 CONECT C8 3 C6 P2 C10 CONECT P2 4 C8 OR1 OR2 OR3 CONECT OR1 2 P2 HR11 CONECT OR2 1 P2 CONECT OR3 2 P2 HR31 CONECT C10 3 C8 P1 C9 CONECT P1 4 C10 OR4 OR5 OR6 CONECT OR4 2 P1 HR41 CONECT OR5 2 P1 HR51 CONECT OR6 1 P1 CONECT C9 3 C10 C7 HC91 CONECT C7 3 C5 C9 HC71 CONECT O3 1 C2 CONECT C11 4 C1 C30 H111 H112 CONECT C30 4 C11 C28 H301 H302 CONECT C28 4 C30 C31 H281 H282 CONECT C31 4 C28 C19 H311 H312 CONECT C19 3 C31 C18 C14 CONECT C18 3 C19 C17 H181 CONECT C17 3 C18 O5 C16 CONECT O5 2 C17 C20 CONECT C20 4 O5 C21 H201 H202 CONECT C21 4 C20 C22 C26 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C16 3 C17 C15 C27 CONECT C15 3 C16 C14 H151 CONECT C14 3 C1 C19 C15 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 HN31 HN32 CONECT O6 1 C27 CONECT HC11 1 C1 CONECT HN11 1 N1 CONECT HCO1 1 CO CONECT HN21 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 xxCONECT HR11 1 OR1 xxCONECT HR31 1 OR3 xxCONECT HR41 1 OR4 xxCONECT HR51 1 OR5 CONECT HC91 1 C9 CONECT HC71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H151 1 C15 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CC1 86 HETNAM CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6, HETNAM 2 CC1 7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHY HETNAM 3 CC1 L]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID FORMUL CC1 C30 H41 N3 O10 P2 RESIDUE CC2 43 CONECT C1 3 C2 C6 C11 CONECT O1 2 C10 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 2 C3 C8 CONECT C3 3 C2 O2 C4 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT O7 1 C8 CONECT C8 3 O2 O7 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 O1 C4 C9 CONECT C11 4 C1 H11 H11A H11B CONECT C12 4 C6 H12 H12A H12B CONECT C13 4 C9 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET CC2 43 HETNAM CC2 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chr HETNAM 2 CC2 omen-2-one FORMUL CC2 C22 H18 O3 RESIDUE CC3 48 CONECT O27 1 C26 CONECT C26 3 O27 C28 N25 CONECT C28 4 C26 C30 C29 H28 CONECT C30 4 C28 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT N25 3 C26 C21 HN25 CONECT C21 3 N25 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N18 CONECT N18 3 C19 C16 HN18 CONECT C16 3 N18 N15 N17 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT N17 2 C16 C12 CONECT C12 3 C13 N17 N11 CONECT N11 3 C12 C1 HN11 CONECT C1 3 N11 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 F10 F9 F8 CONECT F10 1 C7 CONECT F9 1 C7 CONECT F8 1 C7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN25 1 N25 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN18 1 N18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET CC3 48 HETNAM CC3 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2- HETNAM 2 CC3 YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE FORMUL CC3 C21 H18 F3 N5 O1 RESIDUE CC4 13 CONECT C4 3 O1 C2 OXT CONECT O1 1 C4 CONECT C2 3 C4 C3 C1 CONECT C3 3 C2 H31C H32C CONECT C1 4 C2 SE H11C H12C CONECT SE 2 C1 HSE CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HSE 1 SE CONECT OXT 2 C4 HXT CONECT HXT 1 OXT END HET CC4 13 HETNAM CC4 2-(SELANYLMETHYL)PROP-2-ENOIC ACID FORMUL CC4 C4 H6 O2 Se1 RESIDUE CC5 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HA CONECT O3' 2 C3' HB CONECT H2 1 C2 CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HA 1 O2' CONECT HB 1 O3' END HET CC5 28 HETNAM CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE FORMUL CC5 C9 H11 N5 O3 RESIDUE CC7 32 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O2P O1P O3' CONECT O2P 2 P HO2P CONECT O1P 1 P CONECT O3' 2 P C3' CONECT C3' 4 C4' O3' C2' H3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET CC7 32 HETNAM CC7 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetr HETNAM 2 CC7 ahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimi HETNAM 3 CC7 din-2(1H)-one FORMUL CC7 C9 H12 N3 O7 P1 RESIDUE CC8 15 CONECT O1 1 C4 CONECT C4 3 O1 C2 OXT CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 S H11C H12C CONECT S 2 C1 H CONECT C3 4 C2 H31C H32C H33C CONECT OXT 2 C4 HXT CONECT H2 1 C2 CONECT HXT 1 OXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H 1 S END HET CC8 15 HETNAM CC8 (2S)-2-METHYL-3-SULFANYLPROPANOIC ACID FORMUL CC8 C4 H8 O2 S1 RESIDUE CCA 44 CONECT C1 4 O5 H2 H3 H4 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C10 C29 H9 CONECT C10 4 C8 N12 C18 H11 CONECT N12 4 C10 C14 C24 H13 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 C21 H19 H20 CONECT C21 4 C18 C24 H22 H23 CONECT C24 4 N12 C21 C26 H25 CONECT C26 4 C24 C29 H27 H28 CONECT C29 4 C8 C26 O1 H30 CONECT O1 2 C29 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C13 CONECT C5 3 C4 C7 H6 CONECT C7 3 C5 C9 H8 CONECT C9 3 C7 C11 H10 CONECT C11 3 C9 C13 H12 CONECT C13 3 C4 C11 H14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H13 1 N12 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H30 1 C29 CONECT H6 1 C5 CONECT H8 1 C7 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H14 1 C13 END HET CCA 44 HETSYN CCA COCAINE HETNAM CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARB HETNAM 2 CCA OXYLIC ACID METHYL ESTER FORMUL CCA C17 H22 N1 O4 1+ RESIDUE CCB 29 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 O3 H2 CONECT O3 1 C2 CONECT C5 4 N1 C7 C10 H5 CONECT C6 4 N1 C20 C22 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C20 4 C6 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C6 C21 H221 H222 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 END HET CCB 29 HETSYN CCB N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE HETNAM CCB CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE FORMUL CCB C10 H17 N1 O1 RESIDUE CCC 37 CONECT PC 4 O1C O2C O3' O2' CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PC C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 PC C2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOC2 1 O2C xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CCC 37 HETNAM CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL CCC C9 H13 N3 O10 P2 RESIDUE CCD 30 CONECT O7 2 C5 HO7 CONECT C5 4 O7 C6 C4 HXT CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C9 C10 C8 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H81 H82 H83 CONECT HO7 1 O7 CONECT HXT 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CCD 30 HETNAM CCD (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM FORMUL CCD C8 H20 N1 O1 1+ RESIDUE CCE 25 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 N6 CONECT O7 1 C5 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H101 H102 H103 CONECT N6 3 C5 H6N1 H6N2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET CCE 25 HETSYN CCE CARBAMYL-CHOLINE HETNAM CCE 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM FORMUL CCE C6 H15 N2 O2 1+ RESIDUE CCH 73 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OBB HAB CONECT OBB 1 CAB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET CCH 73 HETSYN CCH CLOROCRUORO HEM HETNAM CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-POR HETNAM 2 CCH PHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON FORMUL CCH C33 H30 Fe1 N4 O5 RESIDUE CCI 120 CONECT C1D 4 C2D OCD OD H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D OD H5D CONECT C6D 4 C5D H6D1 H6D2 H6D3 CONECT OCD 2 C1D C4C CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D C7D CONECT O4D 2 C4D HOD4 CONECT OD 2 C1D C5D CONECT C7D 4 O3D H7D1 H7D2 H7D3 CONECT C3C 3 C4C C2C I CONECT C4C 3 OCD C3C C5C CONECT C5C 3 C4C C6C O5C CONECT C6C 3 C5C C1C O6C CONECT C1C 3 C6C C2C CBC CONECT C2C 3 C3C C1C C7C CONECT I 1 C3C CONECT O5C 2 C5C C8C CONECT C8C 4 O5C H8C1 H8C2 H8C3 CONECT O6C 2 C6C C9C CONECT C9C 4 O6C H9C1 H9C2 H9C3 CONECT C7C 4 C2C H7C1 H7C2 H7C3 CONECT CBC 3 C1C OBC SBC CONECT OBC 1 CBC CONECT SBC 2 CBC C4B CONECT C1B 4 C2B OAB OB H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 SBC C3B C5B H4B CONECT C5B 4 C4B C6B OB H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT OAB 2 C1B NAB CONECT O3B 2 C3B HOB3 CONECT OB 2 C1B C5B CONECT C1A 4 C2A ORA OA H1A CONECT C2A 4 C1A C3A OEA H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A NAB H4A CONECT C5A 4 C4A C6A OA H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT ORA 2 C1A CAN CONECT OEA 2 C2A C1E CONECT O3A 2 C3A HOA3 CONECT NAB 3 OAB C4A HAB CONECT OA 2 C1A C5A CONECT CAN 4 ORA HAN1 HAN2 HAN3 CONECT C1E 4 OEA C2E OE H1E CONECT C2E 4 C1E C3E H2E1 H2E2 CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 C3E C5E N4E H4E CONECT C5E 4 C4E OE H5E1 H5E2 CONECT O3E 2 C3E C6E CONECT C6E 4 O3E H6E1 H6E2 H6E3 CONECT N4E 3 C4E C7E HNE2 CONECT C7E 4 N4E C8E H7E1 H7E2 CONECT C8E 4 C7E H8E1 H8E2 H8E3 CONECT OE 2 C1E C5E CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT H6D3 1 C6D CONECT HOD2 1 O2D CONECT HOD4 1 O4D CONECT H7D1 1 C7D CONECT H7D2 1 C7D CONECT H7D3 1 C7D CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT H9C3 1 C9C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HOB3 1 O3B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT HOA3 1 O3A CONECT HAB 1 NAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H1E 1 C1E CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H6E3 1 C6E CONECT HNE2 1 N4E CONECT H7E1 1 C7E CONECT H7E2 1 C7E CONECT H8E1 1 C8E CONECT H8E2 1 C8E CONECT H8E3 1 C8E END HET CCI 120 HETNAM CCI CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE FORMUL CCI C38 H61 I1 N2 O17 S1 RESIDUE CCK 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 N4 N13 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N15 CONECT C6 3 N1 C5 H6 CONECT N13 3 C3 C17 N20 CONECT N15 3 C5 C26 C29 CONECT C17 3 N13 C18 C38 CONECT C18 3 C17 C19 C35 CONECT C19 3 C18 N20 H19 CONECT N20 2 N13 C19 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 C57 CONECT C28 3 C27 C29 H28 CONECT C29 3 N15 C28 H29 CONECT C35 3 C18 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 N44 CONECT C38 3 C17 C37 H38 CONECT N44 3 C37 C46 HN44 CONECT C46 4 N44 C48 C51 H46 CONECT C48 4 C46 H48 H48A H48B CONECT C51 4 C46 H51 H51A H51B CONECT C57 4 C27 C59 H57 H57A CONECT C59 3 C57 O61 O63 CONECT O61 1 C59 CONECT O63 2 C59 HO63 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN44 1 N44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO63 1 O63 END HET CCK 48 HETNAM CCK [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin HETNAM 2 CCK -2-yl)-1H-pyrrol-3-yl]acetic acid FORMUL CCK C20 H20 N6 O2 RESIDUE CCL 40 CONECT CAK 4 CAG CAR HAK1 HAK2 CONECT CAG 4 CAK CAH HAG1 HAG2 CONECT CAH 4 CAG CAL HAH1 HAH2 CONECT CAL 4 CAH CAR HAL1 HAL2 CONECT CAR 4 CAK CAL OAN HAR CONECT OAN 2 CAR CAP CONECT CAP 3 OAN OAC NAM CONECT OAC 1 CAP CONECT NAM 3 CAP CAI HNAM CONECT CAI 4 NAM CAE HAI1 HAI2 CONECT CAE 4 CAI CAF HAE1 HAE2 CONECT CAF 4 CAE CB HAF1 HAF2 CONECT CB 4 CAF CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAR 1 CAR CONECT HNAM 1 NAM CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET CCL 40 HETNAM CCL N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE FORMUL CCL C12 H22 N2 O4 RESIDUE CCM 21 CONECT CH2 4 CA HH21 HH22 HH23 CONECT CA 4 CH2 CB1 CB2 C CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG1 4 CB1 CG2 HG11 HG12 CONECT CG2 4 CB2 CG1 HG21 HG22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HXT 1 OXT END HET CCM 21 HETNAM CCM 1-METHYL-1-CARBOXY-CYCLOPENTANE FORMUL CCM C7 H12 O2 RESIDUE CCN 6 CONECT N 1 C1 CONECT C1 2 N C2 CONECT C2 4 C1 H21 H22 H23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CCN 6 HETNAM CCN ACETONITRILE FORMUL CCN C2 H3 N1 RESIDUE CCO 24 CONECT C1 3 C2 C6 C1A CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 CL5 CONECT C6 3 C1 C5 HC6 CONECT CL5 1 C5 CONECT O1 2 C2A N2 CONECT C2A 3 O1 S3 N3 CONECT S3 2 C2A C1B CONECT N3 2 C2A C1A CONECT C1A 3 C1 N3 N2 CONECT N2 2 O1 C1A CONECT C1B 4 S3 C H1B1 H1B2 CONECT C 3 C1B O2 O3 CONECT O2 2 C HO2 CONECT O3 1 C CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT HO2 1 O2 END HET CCO 24 HETNAM CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL FORMUL CCO C10 H7 Cl1 N2 O3 S1 RESIDUE CCP 19 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1 4 P C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET CCP 19 HETNAM CCP BUTYLPHOSPHONATE FORMUL CCP C4 H11 O3 P1 RESIDUE CCQ 107 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1P CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5C C5B C5A CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT O3 2 C3 HO3 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H11 H12 CONECT C3P 4 C2P N4P H31 H32 CONECT N4P 3 C3P C5P HN4 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H61 H62 CONECT C7P 4 C6P N8P H71 H72 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H10 CONECT OAP 2 CAP H1 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 1 P2A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5D CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5D 2 P1A C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D C3D O4D H4' CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HO8 CONECT O9A 2 P3D HO9 CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D H4 CONECT C1D 4 C2D O4D N9A H1' CONECT O4D 2 C4D C1D CONECT N9A 3 C1D C4A C8A CONECT C4A 3 N9A C5X N3A CONECT C5X 3 C4A N7A C6A CONECT N7A 2 C5X C8A CONECT C8A 3 N9A N7A H8 CONECT C6A 3 C5X N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C4A C2A CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HO3 1 O3 CONECT H11 1 C2P CONECT H12 1 C2P CONECT H31 1 C3P CONECT H32 1 C3P CONECT HN4 1 N4P CONECT H61 1 C6P CONECT H62 1 C6P CONECT H71 1 C7P CONECT H72 1 C7P CONECT HN8 1 N8P CONECT H10 1 CAP CONECT H1 1 OAP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP xxCONECT HO2 1 O2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D xxCONECT HO8 1 O8A xxCONECT HO9 1 O9A CONECT H2' 1 C2D CONECT H4 1 O2D CONECT H1' 1 C1D CONECT H8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C2A END HET CCQ 107 HETSYN CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-O HETSYN 2 CCQ XO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3 HETSYN 3 CCQ -HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIO HETSYN 4 CCQ XO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSIN HETSYN 5 CCQ E HETNAM CCQ L-CARNITINYL-COA INNER SALT FORMUL CCQ C28 H49 N8 O18 P3 S1 RESIDUE CCR 81 CONECT S20 4 O21 O22 C11 N23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT N23 3 S20 C30 H231 CONECT C30 4 N23 C35 C31 H301 CONECT C35 3 C30 O36 N40 CONECT O36 1 C35 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H341 CONECT N40 3 C35 C41 H401 CONECT C41 4 N40 C42 C44 H411 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C51 H441 H442 CONECT C51 3 C44 C52 C56 CONECT C52 3 C51 C53 H521 CONECT C56 3 C51 C55 H561 CONECT C53 3 C52 C54 H531 CONECT C55 3 C56 C54 H551 CONECT C54 3 C53 C55 C57 CONECT C57 3 C54 N59 N58 CONECT N59 2 C57 H591 CONECT N58 3 C57 H581 H582 CONECT N60 3 C42 C61 C65 CONECT C61 4 N60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 N60 C64 H651 H652 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H231 1 N23 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 O34 CONECT H401 1 N40 CONECT H411 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H521 1 C52 CONECT H561 1 C56 CONECT H531 1 C53 CONECT H551 1 C55 CONECT H591 1 N59 CONECT H581 1 N58 CONECT H582 1 N58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 END HET CCR 81 HETSYN CCR CRC200 (CHIRON-BEHRING) HETNAM CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPAR HETNAM 2 CCR TYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE FORMUL CCR C29 H39 N5 O7 S1 RESIDUE CCS 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ2 1 OZ2 CONECT HXT 1 OXT END HET CCS 20 HETNAM CCS CARBOXYMETHYLATED CYSTEINE FORMUL CCS C5 H9 N1 O4 S1 RESIDUE CCT 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S11 C14 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C7 C10 CONECT C12 2 C2 N13 CONECT N13 1 C12 CONECT C14 3 C7 O15 O16 CONECT O15 2 C14 H15 CONECT O16 1 C14 CONECT N17 3 C8 S18 H17 CONECT S18 4 N17 C20 O26 O27 CONECT C19 3 C20 C24 C25 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C19 H251 H252 H253 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 O15 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET CCT 41 HETNAM CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}TH HETNAM 2 CCT IOPHENE-2-CARBOXYLIC ACID FORMUL CCT C19 H14 N2 O4 S2 RESIDUE CCU 16 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 O4 O3 C5 CONECT O4 1 C6 CONECT O3 2 C6 HO3 CONECT C5 3 C4 C6 H5 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT HO2 1 O2 END HET CCU 16 HETSYN CCU CIS,CIS-MUCONIC ACID HETNAM CCU (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID FORMUL CCU C6 H6 O4 RESIDUE CCV 29 CONECT N1 3 C1 C5 H1 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 N1 C3 C11 CONECT C11 4 C5 C12 H112 H111 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O3 H132 H131 CONECT C14 4 C12 O4 H142 H141 CONECT O3 2 C13 H3 CONECT O4 2 C14 H4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H3 1 O3 CONECT H4 1 O4 END HET CCV 29 HETSYN CCV 6-(DIHYDROXY-ISOBUTYL)-THYMINE HETNAM CCV 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3 HETNAM 2 CCV H)-PYRIMIDINEDIONE FORMUL CCV C9 H14 N2 O4 RESIDUE CCX 63 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 N9 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C11 CONECT C6 3 C4 C5 H6 CONECT C7 3 C1 C8 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C2 C8 HN9 CONECT C10 4 C7 C13 H10 H10A CONECT C11 2 C5 N12 CONECT N12 1 C11 CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N20 H15 H15A CONECT C16 4 C17 C18 H16 H16A CONECT C17 4 C16 C19 N22 H17 CONECT C18 4 C16 N20 H18 H18A CONECT C19 4 C17 C21 H19 H19A CONECT N20 3 C15 C18 C21 CONECT C21 4 C19 N20 H21 H21A CONECT N22 3 C17 C23 HN22 CONECT C23 3 N22 C24 O35 CONECT C24 3 C23 C28 C29 CONECT C25 3 C26 C27 H25 CONECT C26 3 C25 C28 C30 CONECT C27 3 C25 C29 H27 CONECT C28 3 C24 C26 N32 CONECT C29 3 C24 C27 H29 CONECT C30 3 C26 C31 C33 CONECT C31 3 C30 N32 H31 CONECT N32 3 C28 C31 HN32 CONECT C33 2 C30 N34 CONECT N34 1 C33 CONECT O35 1 C23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN32 1 N32 END HET CCX 63 HETSYN CCX 3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-i HETSYN 2 CCX ndol-3-yl)-butyl]-piperidin-4-yl}-amide HETNAM CCX 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin- HETNAM 2 CCX 4-yl}-1H-indole-7-carboxamide FORMUL CCX C28 H28 N6 O1 RESIDUE CCY 41 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 SG HB11 HB12 CONECT SG 2 CB1 HSG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT OXT 2 C3 HXT CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HSG 1 SG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT HXT 1 OXT END HET CCY 41 HETNAM CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ET HETNAM 2 CCY HANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE FORMUL CCY C14 H19 N3 O4 S1 RESIDUE CCZ 35 CONECT P 4 C8 OP1 OP2 OP3 CONECT C1 3 N1 C2 N2 CONECT N1 2 C1 HN1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C1 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 P C5 H8 H8A CONECT C01 3 C02 C06 OP2 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT OP1 1 P CONECT OP2 2 P C01 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 xxCONECT HOP3 1 OP3 END HET CCZ 35 HETSYN CCZ phenyl Benzamidine Phosphonate HETNAM CCZ phenyl (4-carbamimidoylbenzyl)phosphonate FORMUL CCZ C14 H15 N2 O3 P1 RESIDUE CD 1 END HET CD 1 HETNAM CD CADMIUM ION FORMUL CD Cd1 2+ RESIDUE CD1 4 CONECT CD 1 O1 CONECT O1 3 CD HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET CD1 4 HETNAM CD1 CADMIUM ION, 1 WATER COORDINATED FORMUL CD1 Cd1 H2 O1 2+ RESIDUE CD2 44 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N10 H9 CONECT N10 2 C5 C9 CONECT C11 3 C8 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 N19 CONECT C18 3 C17 C21 H18 CONECT N19 2 C17 N20 CONECT N20 3 N19 C21 C24 CONECT C21 3 C18 N20 C22 CONECT C22 3 C21 O25 O27 CONECT C23 4 C24 N26 H23 H23A CONECT C24 4 N20 C23 H24 H24A CONECT O25 2 C22 HO25 CONECT N26 3 C23 HN26 HN2A CONECT O27 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT HN26 1 N26 CONECT HN2A 1 N26 END HET CD2 44 HETNAM CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-p HETNAM 2 CD2 yrazole-5-carboxylic acid FORMUL CD2 C20 H17 N5 O2 RESIDUE CD3 10 CONECT CD 3 O1 O2 O3 CONECT O1 3 CD HO11 HO12 CONECT O2 3 CD HO21 HO22 CONECT O3 3 CD HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET CD3 10 HETNAM CD3 CADMIUM ION, 3 WATERS COORDINATED FORMUL CD3 Cd1 H6 O3 2+ RESIDUE CD4 210 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H21 CONECT C11 4 C10 C12 H22 H23 CONECT C12 4 C11 C13 H24 H25 CONECT C13 4 C12 C14 H26 H27 CONECT C14 3 C13 O1 O2 CONECT O1 1 C14 CONECT O2 2 C14 C15 CONECT C15 4 O2 C16 C28 H28 CONECT C16 4 C15 O3 H29 H30 CONECT O3 2 C16 C17 CONECT C17 3 O3 O4 C18 CONECT O4 1 C17 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 4 C24 C26 H45 H46 CONECT C26 4 C25 C27 H47 H48 CONECT C27 4 C26 C60 H49 H50 CONECT C28 4 C15 O5 H51 H52 CONECT O5 2 C28 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 H125 CONECT O7 1 P1 CONECT O8 2 P1 C29 CONECT C29 4 O8 C30 H53 H54 CONECT C30 4 C29 O9 C31 H55 CONECT O9 2 C30 H56 CONECT C31 4 C30 O10 H57 H58 CONECT O10 2 C31 P2 CONECT P2 4 O10 O11 O12 O13 CONECT O11 2 P2 H126 CONECT O12 1 P2 CONECT O13 2 P2 C32 CONECT C32 4 O13 C33 H59 H60 CONECT C33 4 C32 C34 O16 H61 CONECT C34 4 C33 O14 H62 H63 CONECT O14 2 C34 C35 CONECT C35 3 O14 O15 C36 CONECT O15 1 C35 CONECT C36 4 C35 C37 H64 H65 CONECT C37 4 C36 C38 H66 H67 CONECT C38 4 C37 C39 H68 H69 CONECT C39 4 C38 C40 H70 H71 CONECT C40 4 C39 C41 H72 H73 CONECT C41 4 C40 C42 H74 H75 CONECT C42 4 C41 C43 H76 H77 CONECT C43 4 C42 C44 H78 H79 CONECT C44 4 C43 C45 H80 H81 CONECT C45 4 C44 C63 H82 H83 CONECT O16 2 C33 C46 CONECT C46 3 O16 O17 C47 CONECT O17 1 C46 CONECT C47 4 C46 C48 H84 H85 CONECT C48 4 C47 C49 H86 H87 CONECT C49 4 C48 C50 H88 H89 CONECT C50 4 C49 C51 H90 H91 CONECT C51 4 C50 C52 H92 H93 CONECT C52 4 C51 C53 H94 H95 CONECT C53 4 C52 C54 H96 H97 CONECT C54 4 C53 C55 H98 H99 CONECT C55 4 C54 C56 H100 H101 CONECT C56 4 C55 C57 H102 H103 CONECT C57 4 C56 C58 H104 H105 CONECT C58 4 C57 C59 H106 H107 CONECT C59 4 C58 H108 H109 H110 CONECT C60 4 C27 C61 H111 H112 CONECT C61 4 C60 C62 H113 H114 CONECT C62 4 C61 H115 H116 H117 CONECT C63 4 C45 C64 H118 H119 CONECT C64 4 C63 C65 H120 H121 CONECT C65 4 C64 H122 H123 H124 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C26 CONECT H48 1 C26 CONECT H49 1 C27 CONECT H50 1 C27 CONECT H51 1 C28 CONECT H52 1 C28 CONECT H53 1 C29 CONECT H54 1 C29 CONECT H55 1 C30 CONECT H56 1 O9 CONECT H57 1 C31 CONECT H58 1 C31 CONECT H59 1 C32 CONECT H60 1 C32 CONECT H61 1 C33 CONECT H62 1 C34 CONECT H63 1 C34 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C37 CONECT H67 1 C37 CONECT H68 1 C38 CONECT H69 1 C38 CONECT H70 1 C39 CONECT H71 1 C39 CONECT H72 1 C40 CONECT H73 1 C40 CONECT H74 1 C41 CONECT H75 1 C41 CONECT H76 1 C42 CONECT H77 1 C42 CONECT H78 1 C43 CONECT H79 1 C43 CONECT H80 1 C44 CONECT H81 1 C44 CONECT H82 1 C45 CONECT H83 1 C45 CONECT H84 1 C47 CONECT H85 1 C47 CONECT H86 1 C48 CONECT H87 1 C48 CONECT H88 1 C49 CONECT H89 1 C49 CONECT H90 1 C50 CONECT H91 1 C50 CONECT H92 1 C51 CONECT H93 1 C51 CONECT H94 1 C52 CONECT H95 1 C52 CONECT H96 1 C53 CONECT H97 1 C53 CONECT H98 1 C54 CONECT H99 1 C54 CONECT H100 1 C55 CONECT H101 1 C55 CONECT H102 1 C56 CONECT H103 1 C56 CONECT H104 1 C57 CONECT H105 1 C57 CONECT H106 1 C58 CONECT H107 1 C58 CONECT H108 1 C59 CONECT H109 1 C59 CONECT H110 1 C59 CONECT H111 1 C60 CONECT H112 1 C60 CONECT H113 1 C61 CONECT H114 1 C61 CONECT H115 1 C62 CONECT H116 1 C62 CONECT H117 1 C62 CONECT H118 1 C63 CONECT H119 1 C63 CONECT H120 1 C64 CONECT H121 1 C64 CONECT H122 1 C65 CONECT H123 1 C65 CONECT H124 1 C65 xxCONECT H125 1 O6 xxCONECT H126 1 O11 END HET CD4 210 HETSYN CD4 tetramyristoyl-cardiolipin HETNAM CD4 (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2 HETNAM 2 CD4 ,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-di HETNAM 3 CD4 phosphatriacont-1-yl tetradecanoate FORMUL CD4 C65 H126 O17 P2 RESIDUE CD5 16 CONECT O1 3 CD HO11 HO12 CONECT O2 3 CD HO21 HO22 CONECT O3 3 CD HO31 HO32 CONECT O4 3 CD HO41 HO42 CONECT O5 3 CD HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET CD5 16 HETNAM CD5 CADMIUM ION, 5 WATERS COORDINATED FORMUL CD5 Cd1 H10 O5 2+ RESIDUE CD6 39 CONECT CAA 3 CAW HAA HAAA CONECT OAE 2 CAX HOAE CONECT OAF 1 CAY CONECT OAG 1 CAZ CONECT OAH 1 CAX CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 3 CAK CBB HAM CONECT CAN 4 SAU CAW HAN HANA CONECT CAP 4 CAY CBB HAP HAPA CONECT NAQ 2 CBA CBD CONECT NAS 3 CAY CBE HNAS CONECT SAU 2 CAN CBD CONECT CAW 3 CAA CAN CBA CONECT CAX 3 OAE OAH CBA CONECT CAY 3 OAF CAP NAS CONECT CAZ 3 OAG CBE HAZ CONECT CBA 3 NAQ CAW CAX CONECT CBB 3 CAL CAM CAP CONECT CBD 4 NAQ SAU CBE HBD CONECT CBE 4 NAS CAZ CBD HBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HAZ 1 CAZ CONECT HBD 1 CBD CONECT HBE 1 CBE END HET CD6 39 HETNAM CD6 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino HETNAM 2 CD6 ]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL CD6 C16 H16 N2 O4 S1 RESIDUE CD8 40 CONECT CAA 3 CAX HAA HAAA CONECT CAC 4 OAT HAC HACA HACB CONECT OAF 1 CAY CONECT OAG 1 CAZ CONECT OAH 1 CBA CONECT OAI 2 CAY HOAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CAL CBC HAN CONECT CAO 4 SAV CAX HAO HAOA CONECT NAQ 2 CBB CBE CONECT NAS 3 CAZ CBF HNAS CONECT OAT 2 CAC CBF CONECT SAV 2 CAO CBE CONECT CAX 3 CAA CAO CBB CONECT CAY 3 OAF OAI CBB CONECT CAZ 3 OAG NAS CBC CONECT CBA 3 OAH CBF HBA CONECT CBB 3 NAQ CAX CAY CONECT CBC 3 CAM CAN CAZ CONECT CBE 4 NAQ SAV CBF HBE CONECT CBF 4 NAS OAT CBA CBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HBA 1 CBA CONECT HBE 1 CBE END HET CD8 40 HETNAM CD8 (2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-m HETNAM 2 CD8 ethylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic aci HETNAM 3 CD8 d FORMUL CD8 C16 H16 N2 O5 S1 RESIDUE CD9 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL24 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H17 H27 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H111 H211 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 O21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT O21 2 C16 C22 CONECT C22 4 O21 O23 H122 H222 CONECT O23 2 C15 C22 CONECT CL24 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H122 1 C22 CONECT H222 1 C22 CONECT HO19 1 O19 END HET CD9 36 HETNAM CD9 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1, HETNAM 2 CD9 3-benzodioxole-4-carboxylic acid FORMUL CD9 C17 H12 Cl1 N1 O5 RESIDUE CDA 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 4 C2 C12 F13 F1 CONECT C12 4 C11 N18 H121 H122 CONECT F13 1 C11 CONECT F1 1 C11 CONECT N18 3 C12 C21 H18 CONECT C21 3 N18 C22 N26 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C21 C25 CONECT O28 1 C22 CONECT C29 4 C24 H291 H292 H293 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 N46 CONECT C43 3 C40 C44 F47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C50 H45 CONECT N46 2 C40 C50 CONECT F47 1 C43 CONECT C50 3 C45 N46 H50 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H50 1 C50 END HET CDA 50 HETNAM CDA 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO HETNAM 2 CDA }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHY HETNAM 3 CDA L]ACETAMIDE FORMUL CDA C20 H19 F3 N6 O2 RESIDUE CDB 55 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 4 C2 C12 F13 F1 CONECT C12 4 C11 N18 H121 H122 CONECT F13 1 C11 CONECT F1 1 C11 CONECT N18 3 C12 C21 H18 CONECT C21 3 N18 C22 N26 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 3 C21 C25 H26 CONECT O28 1 C22 CONECT C29 4 C24 H291 H292 H293 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 N46 CONECT C43 3 C40 C44 F47 CONECT C44 3 C43 C45 C1 CONECT C45 3 C44 C50 H45 CONECT N46 2 C40 C50 CONECT F47 1 C43 CONECT C50 3 C45 N46 H50 CONECT C1 4 C44 H11 H12 H13 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CDB 55 HETNAM CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO HETNAM 2 CDB }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDI HETNAM 3 CDB NYL)METHYL]ACETAMIDE FORMUL CDB C21 H23 F3 N6 O2 2+ RESIDUE CDC 57 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB C14 CONECT O2B 1 PB CONECT O3B 1 PB CONECT C14 4 O1B C15 H141 H142 CONECT C15 4 C14 N11 H151 H152 CONECT N11 4 C15 C16 C17 C18 CONECT C16 4 N11 H161 H162 H163 CONECT C17 4 N11 H171 H172 H173 CONECT C18 4 N11 H181 H182 H183 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CDC 57 HETNAM CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONI HETNAM 2 CDC UM FORMUL CDC C14 H26 N4 O11 P2 RESIDUE CDD 49 CONECT C1 3 N2 C6 H1 CONECT N2 3 C1 C3 O1 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 F13 F14 CONECT C12 4 C11 N15 H121 H122 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C12 C18 H15 CONECT C18 3 N15 C19 N23 CONECT C19 3 C18 N20 O42 CONECT N20 3 C19 C21 C24 CONECT C21 3 N20 C22 CL43 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 4 N20 C25 H241 H242 CONECT C25 3 C24 N28 O44 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 3 C29 C33 C37 CONECT C33 3 C30 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C2 H35 CONECT C2 3 C35 C37 H2 CONECT C37 3 C30 C2 F1 CONECT O42 1 C19 CONECT CL43 1 C21 CONECT O44 1 C25 CONECT F1 1 C37 CONECT O1 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 N15 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H2 1 C2 END HET CDD 49 HETNAM CDD 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETH HETNAM 2 CDD YL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)MET HETNAM 3 CDD HYL]ACETAMIDE FORMUL CDD C20 H17 Cl1 F3 N5 O3 RESIDUE CDE 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 4 CA HC1 HC2 HC3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET CDE 19 HETNAM CDE 1,2-DIMETHYL-PROPYLAMINE FORMUL CDE C5 H13 N1 RESIDUE CDF 40 CONECT O3B 1 PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41N H42N CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 H5 xxCONECT H1B 1 O1B xxCONECT H2B 1 O2B xxCONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H6 1 C6 CONECT H5 1 C5 END HET CDF 40 HETNAM CDF 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-AL HETNAM 2 CDF PHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE FORMUL CDF C9 H15 N3 O11 P2 RESIDUE CDG 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 H9C1 H9C2 H9C3 CONECT O1 2 C1 C10 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 C7 CONECT O8A 2 C8 H8A CONECT O8B 1 C8 CONECT C10 4 O1 H101 H102 H103 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O2 CONECT HB 1 O3 CONECT H8A 1 O8A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CDG 34 HETNAM CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOP HETNAM 2 CDG YRANOSIDE FORMUL CDG C10 H16 O8 RESIDUE CDH 47 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 C32 N29 H30 CONECT C32 3 C30 C37 C33 CONECT C37 3 C32 H371 H372 CONECT C33 4 C32 H331 H332 H333 CONECT N29 3 C30 C13 H29 CONECT C13 3 N29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N30 H121 CONECT C16 4 C12 S H161 H162 CONECT S 2 C16 HS CONECT N30 3 C12 C25 H30N CONECT C25 3 N30 O25 C24 CONECT O25 1 C25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N31 C20 H211 CONECT N31 3 C21 H311 H312 CONECT C20 3 C21 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 H21 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H29 1 N29 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS 1 S CONECT H30N 1 N30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H21 1 O21 END HET CDH 47 HETNAM CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE FORMUL CDH C14 H23 N3 O6 S1 RESIDUE CDI 28 CONECT C4 4 C3 O2 HC41 HC42 CONECT C3 4 C4 OB4 C2 C5 CONECT OB4 2 C3 PB CONECT PB 4 OB4 OB2 OB3 OB1 CONECT OB2 2 PB HB2O CONECT OB3 1 PB CONECT PA 4 OA3 OA1 OA2 OB1 CONECT OA3 2 PA C1 CONECT OA1 2 PA HA1O CONECT OA2 1 PA CONECT C1 4 OA3 C2 HC11 HC12 CONECT C2 4 C3 C1 O1 HC2 CONECT O1 2 C2 HO1 CONECT C5 4 C3 HC51 HC52 HC53 CONECT O2 2 C4 HO2 CONECT OB1 2 PB PA CONECT HC41 1 C4 CONECT HC42 1 C4 xxCONECT HB2O 1 OB2 xxCONECT HA1O 1 OA1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HO2 1 O2 END HET CDI 28 HETNAM CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE FORMUL CDI C5 H12 O9 P2 RESIDUE CDK 50 CONECT C17 4 C16 H171 H172 H173 CONECT C16 3 C17 N4 C15 CONECT N4 3 C16 C13 C14 CONECT C13 4 N4 H131 H132 H133 CONECT C14 3 N4 O3 S1 CONECT O3 1 C14 CONECT S1 2 C14 C15 CONECT C15 3 C16 S1 C CONECT C 3 C15 N C12 CONECT N 2 C C1 CONECT C12 3 C C11 H12 CONECT C11 3 C12 N3 H11 CONECT N3 2 C11 C1 CONECT C1 3 N N3 N1 CONECT N1 3 C1 C2 H1 CONECT C2 3 N1 C9 C3 CONECT C9 3 C2 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 S CONECT S 4 C5 O1 O2 N2 CONECT O1 1 S CONECT O2 1 S CONECT N2 3 S C6 H2 CONECT C6 4 N2 C7 H61C H62C CONECT C7 4 C6 O H71C H72C CONECT O 2 C7 C8 CONECT C8 4 O H81C H82C H83C CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H2 1 N2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET CDK 50 HETNAM CDK 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRI HETNAM 2 CDK MIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE FORMUL CDK C18 H21 N5 O4 S2 RESIDUE CDL 256 CONECT C1 4 O1 CA2 CB2 H1 CONECT O1 2 C1 H1O1 CONECT CA2 4 C1 OA2 HA22 HA21 CONECT OA2 2 CA2 PA1 CONECT PA1 4 OA2 OA3 OA4 OA5 CONECT OA3 1 PA1 CONECT OA4 1 PA1 CONECT OA5 2 PA1 CA3 CONECT CA3 4 OA5 CA4 HA32 HA31 CONECT CA4 4 CA3 OA6 CA6 HA4 CONECT OA6 2 CA4 CA5 CONECT CA5 3 OA6 OA7 C11 CONECT OA7 1 CA5 CONECT C11 4 CA5 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 H273 H272 H271 CONECT CA6 4 CA4 OA8 HA62 HA61 CONECT OA8 2 CA6 CA7 CONECT CA7 3 OA8 OA9 C31 CONECT OA9 1 CA7 CONECT C31 4 CA7 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 H473 H472 H471 CONECT CB2 4 C1 OB2 HB22 HB21 CONECT OB2 2 CB2 PB2 CONECT PB2 4 OB2 OB3 OB4 OB5 CONECT OB3 1 PB2 CONECT OB4 1 PB2 CONECT OB5 2 PB2 CB3 CONECT CB3 4 OB5 CB4 HB32 HB31 CONECT CB4 4 CB3 OB6 CB6 HB4 CONECT OB6 2 CB4 CB5 CONECT CB5 3 OB6 OB7 C51 CONECT OB7 1 CB5 CONECT C51 4 CB5 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 H532 H531 CONECT C54 4 C53 C55 H542 H541 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 H582 H581 CONECT C59 4 C58 C60 H592 H591 CONECT C60 4 C59 C61 H602 H601 CONECT C61 4 C60 C62 H612 H611 CONECT C62 4 C61 C63 H622 H621 CONECT C63 4 C62 C64 H632 H631 CONECT C64 4 C63 C65 H642 H641 CONECT C65 4 C64 C66 H652 H651 CONECT C66 4 C65 C67 H662 H661 CONECT C67 4 C66 H673 H672 H671 CONECT CB6 4 CB4 OB8 HB62 HB61 CONECT OB8 2 CB6 CB7 CONECT CB7 3 OB8 OB9 C71 CONECT OB9 1 CB7 CONECT C71 4 CB7 C72 H712 H711 CONECT C72 4 C71 C73 H722 H721 CONECT C73 4 C72 C74 H732 H731 CONECT C74 4 C73 C75 H742 H741 CONECT C75 4 C74 C76 H752 H751 CONECT C76 4 C75 C77 H762 H761 CONECT C77 4 C76 C78 H772 H771 CONECT C78 4 C77 C79 H782 H781 CONECT C79 4 C78 C80 H792 H791 CONECT C80 4 C79 C81 H802 H801 CONECT C81 4 C80 C82 H812 H811 CONECT C82 4 C81 C83 H822 H821 CONECT C83 4 C82 C84 H832 H831 CONECT C84 4 C83 C85 H842 H841 CONECT C85 4 C84 C86 H852 H851 CONECT C86 4 C85 C87 H862 H861 CONECT C87 4 C86 H873 H872 H871 CONECT H1 1 C1 CONECT H1O1 1 O1 CONECT HA22 1 CA2 CONECT HA21 1 CA2 CONECT HA32 1 CA3 CONECT HA31 1 CA3 CONECT HA4 1 CA4 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT HA62 1 CA6 CONECT HA61 1 CA6 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H473 1 C47 CONECT H472 1 C47 CONECT H471 1 C47 CONECT HB22 1 CB2 CONECT HB21 1 CB2 CONECT HB32 1 CB3 CONECT HB31 1 CB3 CONECT HB4 1 CB4 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H602 1 C60 CONECT H601 1 C60 CONECT H612 1 C61 CONECT H611 1 C61 CONECT H622 1 C62 CONECT H621 1 C62 CONECT H632 1 C63 CONECT H631 1 C63 CONECT H642 1 C64 CONECT H641 1 C64 CONECT H652 1 C65 CONECT H651 1 C65 CONECT H662 1 C66 CONECT H661 1 C66 CONECT H673 1 C67 CONECT H672 1 C67 CONECT H671 1 C67 CONECT HB62 1 CB6 CONECT HB61 1 CB6 CONECT H712 1 C71 CONECT H711 1 C71 CONECT H722 1 C72 CONECT H721 1 C72 CONECT H732 1 C73 CONECT H731 1 C73 CONECT H742 1 C74 CONECT H741 1 C74 CONECT H752 1 C75 CONECT H751 1 C75 CONECT H762 1 C76 CONECT H761 1 C76 CONECT H772 1 C77 CONECT H771 1 C77 CONECT H782 1 C78 CONECT H781 1 C78 CONECT H792 1 C79 CONECT H791 1 C79 CONECT H802 1 C80 CONECT H801 1 C80 CONECT H812 1 C81 CONECT H811 1 C81 CONECT H822 1 C82 CONECT H821 1 C82 CONECT H832 1 C83 CONECT H831 1 C83 CONECT H842 1 C84 CONECT H841 1 C84 CONECT H852 1 C85 CONECT H851 1 C85 CONECT H862 1 C86 CONECT H861 1 C86 CONECT H873 1 C87 CONECT H872 1 C87 CONECT H871 1 C87 END HET CDL 256 HETSYN CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-P HETSYN 2 CDL HOSPHO)-1',3'-SN-GLYCEROL HETNAM CDL CARDIOLIPIN FORMUL CDL C81 H156 O17 P2 2- RESIDUE CDM 58 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1M CONECT C1M 4 O3B C2M H1M1 H1M2 CONECT C2M 4 C1M O2M C3M H2M1 CONECT O2M 2 C2M H2M2 CONECT C3M 4 C2M C4M C5M O3M CONECT C4M 4 C3M O4M H4M1 H4M2 CONECT C5M 4 C3M H5M1 H5M2 H5M3 CONECT O3M 2 C3M H3M CONECT O4M 2 C4M H4M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H2M1 1 C2M CONECT H2M2 1 O2M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H3M 1 O3M CONECT H4M 1 O4M END HET CDM 58 HETNAM CDM 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL FORMUL CDM C14 H25 N3 O14 P2 RESIDUE CDN 197 CONECT PB2 4 OB5 OB2 OB3 OB4 CONECT O1 2 C1 HO11 CONECT OB5 2 PB2 CB3 CONECT OB2 2 PB2 CB2 CONECT OB3 2 PB2 HB31 CONECT OB4 1 PB2 CONECT CB2 4 OB2 C1 HB21 HB22 CONECT C1 4 O1 CB2 CA2 HC11 CONECT CB3 4 OB5 CB4 HB32 HB33 CONECT CB4 4 CB3 CB6 OB6 HB41 CONECT CB6 4 CB4 OB8 HB61 HB62 CONECT OB8 2 CB6 CB7 CONECT OB9 2 CB7 HB91 CONECT CB7 4 OB8 OB9 C71 HB71 CONECT C71 4 CB7 C72 H711 H712 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 H731 H732 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 C74 H751 H752 H753 CONECT OB6 2 CB4 CB5 CONECT OB7 2 CB5 HB7O CONECT CB5 4 OB6 OB7 C51 HB51 CONECT C51 4 CB5 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C59 C61 H601 H602 CONECT C61 4 C60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 H641 H642 H643 CONECT PA1 4 OA5 OA2 OA4 OA3 CONECT OA5 2 PA1 CA3 CONECT OA2 2 PA1 CA2 CONECT OA4 1 PA1 CONECT OA3 2 PA1 HA3O CONECT CA2 4 C1 OA2 HA21 HA22 CONECT CA3 4 OA5 CA4 HA31 HA32 CONECT CA4 4 CA3 CA6 OA6 HA41 CONECT CA6 4 CA4 OA8 HA61 HA62 CONECT OA8 2 CA6 CA7 CONECT OA9 2 CA7 HA91 CONECT CA7 4 OA8 OA9 C31 HA71 CONECT C31 4 CA7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT OA6 2 CA4 CA5 CONECT OA7 2 CA5 HA7O CONECT CA5 4 OA6 OA7 C11 HA51 CONECT C11 4 CA5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT HO11 1 O1 xxCONECT HB31 1 OB3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HC11 1 C1 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HB41 1 CB4 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB91 1 OB9 CONECT HB71 1 CB7 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT HB7O 1 OB7 CONECT HB51 1 CB5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 xxCONECT HA3O 1 OA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA91 1 OA9 CONECT HA71 1 CA7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HA7O 1 OA7 CONECT HA51 1 CA5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET CDN 197 HETNAM CDN CARDIOLIPIN FORMUL CDN C58 H120 O17 P2 RESIDUE CDO 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 H71 H72 CONECT C8 3 C2 N9 N10 CONECT N9 2 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT N11 3 C7 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 C15 N18 H13 CONECT O14 1 C12 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C13 C17 C19 CONECT C19 3 N18 C20 O21 CONECT C20 4 C19 N22 C27 H20 CONECT O21 1 C19 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 2 C24 H25 CONECT O26 1 C24 CONECT C27 4 C20 C28 H271 H272 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 H331 H332 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET CDO 65 HETNAM CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLC HETNAM 2 CDO ARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN- HETNAM 3 CDO 2-YLAMINO)ACETIC ACID FORMUL CDO C23 H32 N6 O4 RESIDUE CDP 40 CONECT O3B 2 PB HO3 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO1 1 O2A xxCONECT HO2 1 O2B xxCONECT HO3 1 O3B END HET CDP 40 HETNAM CDP CYTIDINE-5'-DIPHOSPHATE FORMUL CDP C9 H15 N3 O11 P2 RESIDUE CDQ 39 CONECT C1 3 C2 C6 CL25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O24 CONECT C16 3 C15 C17 O21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT O21 2 C16 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O24 H23 H23A CONECT O24 2 C15 C23 CONECT CL25 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET CDQ 39 HETNAM CDQ 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2, HETNAM 2 CDQ 3-dihydro-1,4-benzodioxine-5-carboxylic acid FORMUL CDQ C18 H14 Cl1 N1 O5 RESIDUE CDR 21 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CDR 21 HETNAM CDR 2,3-DIDEOXYFUCOSE FORMUL CDR C6 H12 O3 RESIDUE CDS 53 CONECT O23 1 C22 CONECT C22 3 O23 C24 N21 CONECT C24 3 C22 C28 N25 CONECT C28 3 C24 N32 C29 CONECT N32 2 C28 C31 CONECT C31 3 N32 N33 S30 CONECT N33 3 C31 H331 H332 CONECT S30 2 C31 C29 CONECT C29 3 C28 S30 H29 CONECT N25 2 C24 O26 CONECT O26 2 N25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT N21 3 C22 C7 HN21 CONECT C7 4 N21 C8 C6 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT C6 4 C7 S1 N5 H6 CONECT S1 2 C6 C2 CONECT N5 3 C6 C4 HN5 CONECT C4 3 N5 C10 C3 CONECT C10 3 C4 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 HO11 CONECT C3 3 C4 C2 C13 CONECT C2 4 S1 C3 H21 H22 CONECT C13 3 C3 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 S16 CONECT C19 3 C15 C20 N18 CONECT C20 4 C19 H201 H202 H203 CONECT N18 2 C19 C17 CONECT C17 3 N18 S16 H17 CONECT S16 2 C15 C17 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN21 1 N21 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HO11 1 O11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H17 1 C17 END HET CDS 53 HETNAM CDS (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(M HETNAM 2 CDS ETHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHY HETNAM 3 CDS L-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4 HETNAM 4 CDS -CARBOXYLIC ACID FORMUL CDS C19 H20 N6 O5 S3 RESIDUE CDT 24 CONECT NT 3 CT HT1 HT2 CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 NT CONECT HT2 1 NT CONECT HN1 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET CDT 24 HETSYN CDT N-CARBAMYL-D-METHIONINE HETNAM CDT 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID FORMUL CDT C6 H12 N2 O3 S1 RESIDUE CDU 54 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 N1 HC51 CONECT C6 4 C1 C5 HC61 HC62 CONECT N1 3 C5 C8 HN1 CONECT C8 3 N1 O N2 CONECT O 1 C8 CONECT N2 3 C8 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CDU 54 HETNAM CDU N-CYCLOHEXYL-N'-DECYLUREA FORMUL CDU C17 H34 N2 O1 RESIDUE CDV 23 CONECT NT 3 CT HT1 HT2 CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 NT CONECT HT2 1 NT CONECT HN1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CDV 23 HETSYN CDV N-CARBAMYL-D-VALINE HETNAM CDV 3-METHYL-2-UREIDO-BUTYRIC ACID FORMUL CDV C6 H12 N2 O3 RESIDUE CDW 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H21 H22 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 H41C CONECT C6 4 N1 N3 C5 H6 CONECT C5 3 C4 C6 H51C CONECT OP3 2 P HP3 xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H51C 1 C5 END HET CDW 32 HETNAM CDW (4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURAN HETNAM 2 CDW OSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE FORMUL CDW C9 H13 N2 O7 P1 RESIDUE CDX 35 CONECT OAO 1 CAP CONECT CAP 3 OAO NAI CAQ CONECT NAI 3 CAP CAC HAI CONECT CAC 3 NAI OAB CAD CONECT OAB 1 CAC CONECT CAD 4 CAC NAJ HAD1 HAD2 CONECT CAQ 4 CAP NAJ HAQ1 HAQ2 CONECT NAJ 3 CAD CAQ CAK CONECT CAK 4 NAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAE NAM HAL CONECT CAE 4 CAL HAE1 HAE2 HAE3 CONECT NAM 3 CAL CAR CAF CONECT CAR 4 NAM CAS HAR1 HAR2 CONECT CAS 3 CAR OAT NAN CONECT OAT 1 CAS CONECT NAN 3 CAS CAG HAN CONECT CAG 3 NAN CAF OAH CONECT CAF 4 NAM CAG HAF1 HAF2 CONECT OAH 1 CAG CONECT HAI 1 NAI CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL 1 CAL CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAN 1 NAN CONECT HAF1 1 CAF CONECT HAF2 1 CAF END HET CDX 35 HETSYN CDX ICRF-187 HETNAM CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIO HETNAM 2 CDX NE FORMUL CDX C11 H16 N4 O4 RESIDUE CDY 30 CONECT O5' 2 C5' HO5 CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' HC31 HC32 CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 CL N1 CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO5 1 O5' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H4' 1 C4' CONECT HC31 1 C3' CONECT HC32 1 C3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET CDY 30 HETNAM CDY 2-CHLORODIDEOXYADENOSINE FORMUL CDY C10 H12 Cl1 N5 O2 RESIDUE CDZ 65 CONECT CAC 4 CAT HAC HACA HACB CONECT CAT 3 CAC CAD CAN CONECT CAD 4 CAT HAD HADA HADB CONECT CAN 3 CAT CAQ HAN CONECT CAQ 4 CAN CBC HAQ HAQA CONECT CBC 4 CAQ CAR CAW CAY CONECT CAR 4 CBC CAO HAR HARA CONECT CAO 3 CAR CAU HAO CONECT CAU 3 CAO CAF CAE CONECT CAF 4 CAU HAF HAFA HAFB CONECT CAE 4 CAU HAE HAEA HAEB CONECT CAW 3 CBC OAJ CAZ CONECT OAJ 2 CAW H36 CONECT CAY 3 CBC OAL CBA CONECT OAL 1 CAY CONECT CBA 3 CAY CAV CAX CONECT CAV 3 CBA OAI CBB CONECT OAI 1 CAV CONECT CBB 4 CAV CAH CAG HBB CONECT CAH 4 CBB HAH HAHA HAHB CONECT CAG 4 CBB HAG HAGA HAGB CONECT CAX 3 CBA OAK CAZ CONECT OAK 2 CAX HOAK CONECT CAZ 3 CAW CAX CAP CONECT CAP 4 CAZ CAM HAP HAPA CONECT CAM 3 CAP CAS HAM CONECT CAS 3 CAM CAB CAA CONECT CAB 4 CAS HAB HABA HABB CONECT CAA 4 CAS HAA HAAA HAAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAO 1 CAO CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HBB 1 CBB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HOAK 1 OAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAM 1 CAM CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT H36 1 OAJ END HET CDZ 65 HETNAM CDZ 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-me HETNAM 2 CDZ thylpropanoyl)cyclohexa-2,4-dien-1-one FORMUL CDZ C25 H36 O4 RESIDUE CE 1 END HET CE 1 HETNAM CE CERIUM (III) ION FORMUL CE Ce1 3+ RESIDUE CE0 59 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB HBA CONECT OG 2 CB C8 CONECT OXT 2 C HXT CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3' H3'A H3'B CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4B CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 N16 C14 H13 CONECT N16 3 C13 O17 HN16 CONECT O17 2 N16 C18 CONECT C18 4 O17 H18 H18A H18B CONECT C14 4 C13 C15 N19 H14 CONECT C15 4 C14 S16 H15 H15A CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HN18 HN1A CONECT N19 2 C14 C17 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3'B 1 C3' CONECT HO4B 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 END HET CE0 59 HETNAM CE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)- HETNAM 2 CE0 2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methox HETNAM 3 CE0 yamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2 HETNAM 4 CE0 H-1,3-thiazine-4-carboxylic acid FORMUL CE0 C17 H26 N6 O8 S2 RESIDUE CE1 95 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 H37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 O37 END HET CE1 95 HETSYN CE1 THESIT HETNAM CE1 O-DODECANYL OCTAETHYLENE GLYCOL FORMUL CE1 C28 H58 O9 RESIDUE CE2 31 CONECT C12 4 C7 H121 H122 H123 CONECT C7 4 C12 C5 C13 C14 CONECT C5 3 C7 C3 O8 CONECT C3 3 C5 C2 C6 CONECT C2 3 C3 O4 N1 CONECT O4 1 C2 CONECT N1 2 C2 O8 CONECT O8 2 C5 N1 CONECT C6 4 C3 C11 H61 H62 CONECT C11 4 C6 C25 N24 H11 CONECT C25 3 C11 O28 O27 CONECT O28 1 C25 CONECT O27 1 C25 CONECT N24 4 C11 H241 H242 H243 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H243 1 N24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET CE2 31 HETSYN CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZO HETSYN 2 CE2 L-4-YL)PROPIONIC ACID HETNAM CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE FORMUL CE2 C10 H15 N2 O4 1- RESIDUE CE3 47 CONECT C 4 C1 S N HC CONECT C1 4 C C5 N1 H1 CONECT S 2 C C2 CONECT C2 4 S C3 H21 H22 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 N C12 CONECT N 3 C C4 C5 CONECT C5 3 C1 N O CONECT O 1 C5 CONECT N1 3 C1 C6 HN1 CONECT C6 3 N1 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 N2 C14 CONECT N2 2 C7 O1 CONECT O1 2 N2 C8 CONECT C8 4 O1 H81 H82 H83 CONECT C14 3 C7 N3 C13 CONECT N3 2 C14 C15 CONECT C15 3 N3 N4 S1 CONECT N4 3 C15 H41 H42 CONECT S1 2 C15 C13 CONECT C13 3 C14 S1 H13 CONECT C9 4 C3 O3 H91 H92 CONECT O3 2 C9 C10 CONECT C10 3 O3 O4 C11 CONECT O4 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C4 O5 O6 CONECT O5 1 C12 CONECT O6 2 C12 HO6 CONECT HC 1 C CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H13 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 END HET CE3 47 HETSYN CE3 CEFOTAXIME HETNAM CE3 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thi HETNAM 2 CE3 azol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia- HETNAM 3 CE3 1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL CE3 C16 H17 N5 O7 S2 RESIDUE CE5 108 CONECT O2E 2 C2E HO2E CONECT C2E 4 O2E C3E C1E H2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT O5E 2 C5E C1E CONECT C1E 4 C2E O5E O4D H1E CONECT O4D 2 C1E C4D CONECT C4D 4 O4D C5D C3D H4D CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C5D C1D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HO6D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT C1D 4 O5D C2D O4C H1D CONECT O4C 2 C1D C4C CONECT C4C 4 O4C C5C C3C H4C CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C5C C1C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HO6C CONECT C3C 4 C4C O3C C2C H3C CONECT O3C 2 C3C HO3C CONECT C2C 4 C3C O2C C1C H2C CONECT O2C 2 C2C HO2C CONECT C1C 4 O5C C2C O4B H1C CONECT O4B 2 C1C C4B CONECT C4B 4 O4B C5B C3B H4B CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C5B C1B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O5B C2B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 C2A O1A O5A H1A CONECT O1A 2 C1A HO1A CONECT O5A 2 C1A C5A CONECT C5A 4 C4A O5A C6A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2E 1 O2E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H1E 1 C1E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO6D 1 O6D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO6C 1 O6C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H1C 1 C1C CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET CE5 108 HETNAM CE5 CELLOPENTAOSE FORMUL CE5 C30 H52 O26 RESIDUE CE6 129 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O4D 2 C4D C1E CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT O2F 2 C2F HO2F CONECT C2F 4 O2F C3F C1F H2F CONECT C3F 4 C2F O3F C4F H3F CONECT O3F 2 C3F HO3F CONECT C4F 4 C3F O4F C5F H4F CONECT O4F 2 C4F HO4F CONECT C5F 4 C4F C6F O5F H5F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O6F 2 C6F HO6F CONECT O5F 2 C5F C1F CONECT C1F 4 C2F O5F O4E H1F CONECT O4E 2 C1F C4E CONECT C4E 4 O4E C5E C3E H4E CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3E CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2E CONECT C1E 4 O4D O5E C2E H1E CONECT O1A 2 C1A HO1A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D CONECT HO2F 1 O2F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO6F 1 O6F CONECT H1F 1 C1F CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H1E 1 C1E CONECT HO1A 1 O1A END HET CE6 129 HETNAM CE6 CELLOHEXAOSE FORMUL CE6 C36 H62 O31 RESIDUE CE8 171 CONECT O2H 2 C2H HO2H CONECT C2H 4 O2H C3H C1H H2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 4 C3H O4H C5H H4H CONECT O4H 2 C4H HO4H CONECT C5H 4 C4H C6H O5H H5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O6H 2 C6H HO6H CONECT O5H 2 C5H C1H CONECT C1H 4 C2H O5H O4G H1H CONECT O4G 2 C1H C4G CONECT C4G 4 O4G C5G C3G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C5G C1G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O6G 2 C6G HO6G CONECT C3G 4 C4G O3G C2G H3G CONECT O3G 2 C3G HO3G CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O4F H1G CONECT O4F 2 C1G C4F CONECT C4F 4 O4F C5F C3F H4F CONECT C5F 4 C4F O5F C6F H5F CONECT O5F 2 C5F C1F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O6F 2 C6F HO6F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3F CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2F CONECT C1F 4 O5F C2F O4E H1F CONECT O4E 2 C1F C4E CONECT C4E 4 O4E C5E C3E H4E CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3E CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2E CONECT C1E 4 O5E C2E O4D H1E CONECT O4D 2 C1E C4D CONECT C4D 4 O4D C5D C3D H4D CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C5D C1D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HO6D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT C1D 4 O5D C2D O4C H1D CONECT O4C 2 C1D C4C CONECT C4C 4 O4C C5C C3C H4C CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C5C C1C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HO6C CONECT C3C 4 C4C O3C C2C H3C CONECT O3C 2 C3C HO3C CONECT C2C 4 C3C O2C C1C H2C CONECT O2C 2 C2C HO2C CONECT C1C 4 O5C C2C O4B H1C CONECT O4B 2 C1C C4B CONECT C4B 4 O4B C5B C3B H4B CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C5B C1B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O5B C2B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 C2A O1A O5A H1A CONECT O1A 2 C1A HO1A CONECT O5A 2 C1A C5A CONECT C5A 4 C4A O5A C6A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2H 1 O2H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H4H 1 C4H CONECT HO4H 1 O4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HO6H 1 O6H CONECT H1H 1 C1H CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT HO6G 1 O6G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO6F 1 O6F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H1F 1 C1F CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H1E 1 C1E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO6D 1 O6D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO6C 1 O6C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H1C 1 C1C CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET CE8 171 HETNAM CE8 CELLOOCTAOSE FORMUL CE8 C48 H82 O41 RESIDUE CE9 102 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 OXT H391 H392 CONECT OXT 2 C39 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HXT 1 OXT END HET CE9 102 HETSYN CE9 POLYDOCANOL; THESIT HETNAM CE9 DODECYL NONA ETHYLENE GLYCOL ETHER FORMUL CE9 C30 H62 O10 RESIDUE CEA 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB O1 CONECT O1 2 SG HO1 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CEA 15 HETSYN CEA CYSTEINE SULFENIC ACID HETNAM CEA S-HYDROXY-CYSTEINE FORMUL CEA C3 H7 N1 O3 S1 RESIDUE CEB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N13 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 C12 CONECT C9 2 C8 N9 CONECT N9 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET CEB 32 HETSYN CEB DG-420314 HETNAM CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1, HETNAM 2 CEB 3,5-TRIAZINE FORMUL CEB C10 H15 Cl1 N6 RESIDUE CEC 12 CONECT C1 3 O1 N1 H11 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 CL1 H31 H32 CONECT CL1 1 C3 CONECT H11 1 C1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET CEC 12 HETNAM CEC CHLOROETHYLCARBAMOYL GROUP FORMUL CEC C3 H6 Cl1 N1 O1 RESIDUE CED 38 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO4 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CED 38 HETSYN CED DEGRADED CEPHALORIDINE, open form HETNAM CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL HETNAM 2 CED ]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CED C14 H16 N2 O4 S2 RESIDUE CEE 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1' H1'A CONECT C2' 4 C1' CL1 H2' H2'A CONECT CL1 1 C2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' END HET CEE 18 HETNAM CEE (2-chloroethyl)benzene FORMUL CEE C8 H9 Cl1 RESIDUE CEF 49 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O2' H3'1 H3'2 CONECT C2' 3 O1' O2' C1' CONECT O1' 1 C2' CONECT O2' 2 C3' C2' CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN2 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H88 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HN81 HN82 CONECT N19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H88 1 C8 CONECT HN1 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HN81 1 N18 CONECT HN82 1 N18 CONECT HN2 1 N5 END HET CEF 49 HETNAM CEF CEFOTAXIME GROUP FORMUL CEF C16 H19 N5 O7 S2 RESIDUE CEG 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6A H6B CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 H9A H9B H9C CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 C7 CONECT O8A 1 C8 CONECT O8B 2 C8 HOB8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H9C 1 C9 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB8 1 O8B END HET CEG 31 HETNAM CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE FORMUL CEG C9 H14 O8 RESIDUE CEH 94 CONECT S1 2 C1 C4 CONECT C1 4 S1 C2 H11 H12A CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C6 CONECT N1 3 C3 C4 HN1 CONECT C4 4 S1 N1 C7 H4 CONECT C5 4 C2 C17 H51 H52 CONECT C6 3 C3 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT O3 1 C8 CONECT N2 3 C7 C9 HN2 CONECT C7 4 C4 N2 C8 H7 CONECT C8 3 O3 C7 O13 CONECT C9 3 N2 C10 O11 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O11 1 C9 CONECT C17 4 C5 C18 H171 H172 CONECT C18 4 C17 C19 N4 H18 CONECT C19 3 C18 O4 N3 CONECT N4 3 C18 C24 HN4 CONECT O4 1 C19 CONECT N3 3 C19 C27 HN3 CONECT C24 3 N4 O7 C20 CONECT O7 1 C24 CONECT C20 4 C24 C21 H201 H202 CONECT C25 4 C30 H251 H252 H253 CONECT C27 4 N3 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O8 N6 CONECT O8 1 C29 CONECT N6 3 C29 C30 HN6 CONECT C30 4 C25 N6 C31 H30 CONECT C31 3 C30 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 HO10 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 N5 H22 CONECT C23 3 C22 O5 O6 CONECT N5 3 C22 C26 HN5 CONECT C26 3 N5 C32 O12 CONECT O5 2 C23 HO5 CONECT O6 1 C23 CONECT O13 2 C8 HO13 CONECT C32 4 C26 H321 H322 H323 CONECT O12 1 C26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN6 1 N6 CONECT H30 1 C30 CONECT HO10 1 O10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET CEH 94 HETSYN CEH CEPHALOSPORIN ANALOG HETNAM CEH 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[ HETNAM 2 CEH 1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PR HETNAM 3 CEH OPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO- HETNAM 4 CEH 2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEH C32 H42 N6 O13 S1 RESIDUE CEI 52 CONECT O33 1 C2 CONECT C2 3 O33 C10 N1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C9 HN1 CONECT C9 3 N1 C8 N4 CONECT C8 3 C9 C26 N7 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 C19 CONECT C5 3 C6 N4 H5 CONECT N4 2 C9 C5 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT O25 2 C22 H25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 END HET CEI 52 HETSYN CEI COELENTERAMIDE HETNAM CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDRO HETNAM 2 CEI XYPHENYL)ACETAMIDE FORMUL CEI C25 H21 N3 O3 RESIDUE CEJ 13 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT O3 1 C2 CONECT C2 3 C1 O3 C10 CONECT C7 3 C5 O8 C10 CONECT C5 4 C1 C7 H5C1 H5C2 CONECT O8 1 C7 CONECT C10 4 C2 C7 H101 H102 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 END HET CEJ 13 HETNAM CEJ CYCLOPENTANE-1,3-DIONE FORMUL CEJ C5 H6 O2 RESIDUE CEK 59 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 O18 CONECT C6 4 C5 C7 C12 C17 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O19 CONECT O10 2 C7 C11 CONECT C11 3 O10 C12 C13 CONECT C12 3 C6 C11 C16 CONECT C13 3 C11 C14 C23 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 O20 CONECT C17 4 C6 H17 H17A H17B CONECT O18 1 C5 CONECT O19 2 C9 HO19 CONECT O20 2 C16 HO20 CONECT O21 2 C14 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 3 C13 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C36 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C28 C35 H36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H8 1 C8 END HET CEK 59 HETSYN CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(nap HETSYN 2 CEK hthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan HETSYN 3 CEK -4-carboxamide HETNAM CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-n HETNAM 2 CEK aphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-ca HETNAM 3 CEK rboxamide FORMUL CEK C28 H23 N1 O7 RESIDUE CEL 40 CONECT S1 4 C15 N3 O2 O1 CONECT C15 3 S1 C14 C16 CONECT C14 3 C15 C13 H14C CONECT C13 3 C14 C12 H13C CONECT C12 3 C13 C17 N2 CONECT C17 3 C12 C16 H17C CONECT C16 3 C15 C17 H16C CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C5 C2 CONECT C5 3 C3 C10 C6 CONECT C10 3 C5 C9 H10C CONECT C9 3 C10 C8 HC9 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 H111 H112 H113 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C5 C7 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C4 N1 CONECT C4 4 C1 F3 F2 F1 CONECT F3 1 C4 CONECT F2 1 C4 CONECT F1 1 C4 CONECT N1 2 N2 C1 CONECT N3 3 S1 HN31 HN32 CONECT O2 1 S1 CONECT O1 1 S1 CONECT H14C 1 C14 CONECT H13C 1 C13 CONECT H17C 1 C17 CONECT H16C 1 C16 CONECT H10C 1 C10 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CEL 40 HETSYN CEL CELECOXIB HETNAM CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1- HETNAM 2 CEL YL]BENZENESULFONAMIDE FORMUL CEL C17 H14 F3 N3 O2 S1 RESIDUE CEM 25 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C9 H2 CONECT C3 4 C2 N4 C12 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 4 C2 C10 H91 H92 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT C12 3 C3 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO14 1 O14 END HET CEM 25 HETNAM CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENY HETNAM 2 CEM L)AMINE FORMUL CEM C8 H11 N1 O5 RESIDUE CEN 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 C10 CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N14 HC7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT C13 4 C3 O3 H131 H132 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C5 H171 H172 CONECT C1 3 O2 O3 C CONECT O2 1 C1 CONECT O3 2 C13 C1 CONECT C 4 C1 HC1 HC2 HC3 CONECT C5 4 C17 C9 HC51 HC52 CONECT C9 4 C5 C11 HC91 HC92 CONECT C11 3 C9 O O1 CONECT O 2 C11 HO CONECT O1 1 C11 CONECT C10 3 C4 O4 O5 CONECT O4 2 C10 HO4 CONECT O5 1 C10 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO 1 O CONECT HO4 1 O4 END HET CEN 44 HETSYN CEN GLUTARYL 7-AMINO CEPHALOSPORANIC ACID HETNAM CEN 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID FORMUL CEN C15 H18 N2 O8 S1 RESIDUE CEO 36 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N10 HC7 CONECT C8 3 C7 O9 HC8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CEO 36 HETSYN CEO HYDROLYZED CEPHALOTHIN HETNAM CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ET HETNAM 2 CEO HYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEO C14 H14 N2 O4 S2 RESIDUE CEP 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 C2' H3'1 H3'2 CONECT C2' 3 C3' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' C1' CONECT C1' 4 O2' H1'1 H1'2 H1'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN2 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H88 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H88 1 C8 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N5 END HET CEP 44 HETNAM CEP CEPHALOTHIN GROUP FORMUL CEP C16 H18 N2 O6 S2 RESIDUE CEQ 20 CONECT SI1 4 C2 C3 C4 C5 CONECT C2 4 SI1 H21 H22 H23 CONECT C3 4 SI1 H31 H32 H33 CONECT C4 4 SI1 H41 H42 H43 CONECT C5 4 SI1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CEQ 20 HETNAM CEQ ETHYL-TRIMETHYL-SILANE FORMUL CEQ C5 H14 Si1 RESIDUE CER 35 CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C4 CONECT C2 4 C1 C3 H21 H22 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 3 O1 C3 C5 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 H121 H122 H123 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET CER 35 HETSYN CER CERULENIN HETNAM CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMI HETNAM 2 CER DE FORMUL CER C12 H19 N1 O3 RESIDUE CES 43 CONECT C14 3 O15 C19 C13 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C14 C17 H19 CONECT C18 4 O17 H183 H182 H181 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 C14 N16 C11 CONECT C4' 3 O4A O4B C4 CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O9 1 C8 CONECT C8 3 O9 C7 O9A CONECT C3' 4 C3 H3'3 H3'2 H3'1 CONECT C3 3 C3' C2 C4 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 C6 CONECT C6 4 S1 N5 C7 H6 CONECT N5 3 C6 C4 HN5 CONECT C4 3 C4' C3 N5 CONECT C7 4 C8 C6 N10 H7 CONECT N10 3 C7 C11 H10 CONECT C11 3 C13 N10 O12 CONECT O12 1 C11 CONECT O9A 2 C8 HO9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H4O 1 O4A CONECT H3'3 1 C3' CONECT H3'2 1 C3' CONECT H3'1 1 C3' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT HO9 1 O9A END HET CES 43 HETSYN CES CEFUROXIME (INHIBITION FORM) HETNAM CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-ME HETNAM 2 CES THYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLI HETNAM 3 CES C ACID FORMUL CES C15 H17 N3 O7 S1 RESIDUE CET 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N13 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 C12 CONECT C9 2 C8 N9 CONECT N9 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET CET 32 HETSYN CET DG-420315 HETNAM CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1, HETNAM 2 CET 3,5-TRIAZINE FORMUL CET C10 H15 Cl1 N6 RESIDUE CEV 36 CONECT O1 2 C3 C84 CONECT C3 4 O1 C5 H3 H3A CONECT C5 4 C3 H5 H5A H5B CONECT N49 3 C57 HN49 HN4A CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 O1 C82 O88 CONECT O88 1 C84 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN49 1 N49 CONECT HN4A 1 N49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET CEV 36 HETNAM CEV ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentano HETNAM 2 CEV ate FORMUL CEV C11 H20 N2 O3 RESIDUE CEW 45 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3' H3'A H3'B CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4B CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H18 H18A H18B CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 4 S16 N18 N19 H17 CONECT N18 3 C17 HN18 HN1A CONECT N19 3 C14 C17 HN19 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3'B 1 C3' CONECT HO4B 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN19 1 N19 END HET CEW 45 HETNAM CEW (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol- HETNAM 2 CEW 4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3 HETNAM 3 CEW ,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL CEW C14 H19 N5 O5 S2 RESIDUE CEX 108 CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A HO1A CONECT C1B 4 C2B O4A O5B H1B CONECT C1C 4 C2C O4B O5C H1C CONECT C1D 4 C2D O4C O5D H1D CONECT C1E 4 C2E O4D O5E H1E CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C1B C4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1C C4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1D C4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1E C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C1E C5E CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E END HET CEX 108 HETSYN CEX maltopentaose HETNAM CEX alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 CEX ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos HETNAM 3 CEX yl-(1->4)-alpha-D-glucopyranose FORMUL CEX C30 H52 O26 RESIDUE CEY 129 CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A HO1A CONECT C1B 4 C2B O4A O5B H1B CONECT C1C 4 C2C O4B O5C H1C CONECT C1D 4 C2D O4C O5D H1D CONECT C1E 4 C2E O4D O5E H1E CONECT C1F 4 C2F O4E O5F H1F CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C2F 4 C1F O2F C3F H2F CONECT O2F 2 C2F HO2F CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C3F 4 C2F O3F C4F H3F CONECT O3F 2 C3F HO3F CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C1B C4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1C C4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1D C4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1E C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C1F C4E CONECT C4F 4 C3F O4F C5F H4F CONECT O4F 2 C4F HO4F CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C1E C5E CONECT C5F 4 C4F O5F C6F H5F CONECT O5F 2 C1F C5F CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT C6F 4 C5F O6F H6F H6FA CONECT O6F 2 C6F HO6F CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E CONECT H6F 1 C6F CONECT H6FA 1 C6F CONECT HO6F 1 O6F END HET CEY 129 HETSYN CEY maltohexaose HETNAM CEY alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 CEY ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos HETNAM 3 CEY yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopy HETNAM 4 CEY ranose FORMUL CEY C36 H62 O31 RESIDUE CF0 5 CONECT C1 4 F1 H1 H2 H3 CONECT F1 1 C1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET CF0 5 HETSYN CF0 Fluoro methyl group HETNAM CF0 fluoromethane FORMUL CF0 C1 H3 F1 RESIDUE CF1 34 CONECT O23 2 C23 HO23 CONECT C23 3 O23 O24 C21 CONECT O24 1 C23 CONECT C21 3 C23 C5 C7 CONECT C5 3 C21 C4 H5 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C2 CONECT C2 4 O1 H2 H2A H2B CONECT C3 3 C4 C8 H3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C21 C8 N1 CONECT N1 3 C7 C9 HN1 CONECT C9 3 N1 C10 C15 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C15 3 C9 C13 H15 CONECT C13 3 C12 C15 C14 CONECT C14 4 C13 F1 F3 F2 CONECT F1 1 C14 CONECT F3 1 C14 CONECT F2 1 C14 CONECT HO23 1 O23 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET CF1 34 HETNAM CF1 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxy HETNAM 2 CF1 benzoic acid FORMUL CF1 C15 H11 Cl1 F3 N1 O3 RESIDUE CF2 68 CONECT O6A 1 C6A CONECT C6A 3 O6A N1A C5AA CONECT N1A 3 C6A C2A HA' CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A HA'1 HA'2 CONECT N3A 2 C2A C4AA CONECT C5AA 3 C6A C4AA N7A CONECT C4AA 3 N3A C5AA N9A CONECT N7A 2C5AA C8A CONECT C8A 3 N7A N9A HAA CONECT N9A 3C4AA C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HAB CONECT C2'A 4C1'A C3'A HAA1 HAA2 CONECT C3'A 4C2'A O3'A C4'A HAC CONECT O3'A 2C3'A HAD CONECT O4'A 2C1'A C4'A CONECT C4'A 4C3'A O4'A C5'A HAE CONECT C5'A 4C4'A O1' HAB1 HAB2 CONECT O1' 2C5'A C5' CONECT C5' 3 O1' O2' N1' CONECT O2' 1 C5' CONECT N1' 3 C5' C4' H1' CONECT C4' 4 N1' C1' H4'1 H4'2 CONECT C1' 4 C4' N10 H1'1 H1'2 CONECT N10 3 C1' C9A C10 CONECT C9A 3 N10 C5A C9 CONECT C5A 3 C9A C6 N5 CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT N5 2 C5A C4A CONECT C4A 3 N5 C4 C10 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C10 3 N10 C4A N1 CONECT N1 2 C10 C2 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT HA' 1 N1A CONECT HA'1 1 N2A CONECT HA'2 1 N2A CONECT HAA 1 C8A CONECT HAB 1C1'A CONECT HAA1 1C2'A CONECT HAA2 1C2'A CONECT HAC 1C3'A CONECT HAD 1O3'A CONECT HAE 1C4'A CONECT HAB1 1C5'A CONECT HAB2 1C5'A CONECT H1' 1 N1' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H3 1 N3 END HET CF2 68 HETNAM CF2 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobe HETNAM 2 CF2 nzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine FORMUL CF2 C25 H26 N10 O7 RESIDUE CF3 39 CONECT C4 3 C2 C14 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C14 H5 CONECT C14 3 C4 C5 N1 CONECT N1 3 C14 C12 HN1 CONECT C12 3 N1 O1 C10 CONECT O1 1 C12 CONECT C10 4 C12 C8 H101 H102 CONECT C8 4 C10 C6 H81 H82 CONECT C6 4 C8 C7 H61 H62 CONECT C7 4 C6 C9 H71 H72 CONECT C9 4 C7 C11 H91 H92 CONECT C11 4 C9 C13 H111 H112 CONECT C13 3 C11 O2 C15 CONECT O2 1 C13 CONECT C15 4 C13 F3 F1 F2 CONECT F3 1 C15 CONECT F1 1 C15 CONECT F2 1 C15 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 END HET CF3 39 HETNAM CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE FORMUL CF3 C15 H18 F3 N1 O2 RESIDUE CF4 45 CONECT O4 1 C4 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C10 CONECT C4A 3 C4 C10 N5 CONECT C10 3 N1 C4A N10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N1' H4'1 H4'2 CONECT N1' 3 C4' C5' H1' CONECT C5' 3 N1' O1' O2' CONECT O1' 2 C5' HA CONECT O2' 1 C5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1' 1 N1' CONECT HA 1 O1' END HET CF4 45 HETNAM CF4 [4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin- HETNAM 2 CF4 10(2H)-yl)butyl]carbamic acid FORMUL CF4 C17 H19 N5 O4 RESIDUE CF5 41 CONECT O1P 1 P CONECT P 4 O1P O3P O2P O5S CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O5S 2 P C5S CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C5S C3S O4S H4S CONECT C3S 4 C4S O3S C2S H3S CONECT O3S 2 C3S H1 CONECT O4S 2 C4S C1S CONECT C1S 4 O4S C2S N3 H1S CONECT C2S 4 C3S C1S O2S H2S CONECT O2S 2 C2S H3 CONECT N3 3 C1S C2 C10 CONECT C2 3 N3 N1 H2 CONECT C10 3 N3 N4 C9 CONECT N4 2 C10 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 3 C10 C8 N1 CONECT N1 2 C2 C9 CONECT O8 2 C8 HO8 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT H1 1 O3S CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT H3 1 O2S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 END HET CF5 41 HETNAM CF5 COFORMYCIN 5'-PHOSPHATE FORMUL CF5 C11 H17 N4 O8 P1 RESIDUE CF9 34 CONECT O50 1 N48 CONECT N48 3 O50 O52 C41 CONECT O52 1 N48 CONECT C41 3 N48 C39 C43 CONECT C39 3 C41 C37 H1 CONECT C37 3 C39 C35 H2 CONECT C43 3 C41 C45 H3 CONECT C45 3 C43 C35 H4 CONECT C35 3 C37 C45 C31 CONECT C31 3 C35 O33 O29 CONECT O33 1 C31 CONECT O29 2 C31 C13 CONECT C13 3 O29 C3 C14 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 H7 CONECT C1 3 C6 C2 C22 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C2 O24 CONECT C2 3 C3 C1 C16 CONECT O24 2 C16 C22 CONECT C22 3 C1 O24 O27 CONECT O27 1 C22 CONECT H1 1 C39 CONECT H2 1 C37 CONECT H3 1 C43 CONECT H4 1 C45 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C14 CONECT H9 1 C15 END HET CF9 34 HETNAM CF9 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate FORMUL CF9 C18 H9 N1 O6 RESIDUE CFA 19 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' H2C1 H2C2 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CL3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' CL4 CONECT C5' 3 C4' C6' H5' CONECT CL3 1 C2' CONECT C6' 3 C1' C5' H6' CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT O1' 2 C2 C1' CONECT CL4 1 C4' CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 O1 END HET CFA 19 HETSYN CFA 2,4-DICHLOROPHENOXYACETIC ACID HETNAM CFA (2,4-DICHLOROPHENOXY)ACETIC ACID FORMUL CFA C8 H6 Cl2 O3 RESIDUE CFB 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' F C1' H2' CONECT F 1 C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 CL N1 CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET CFB 31 HETSYN CFB CLOFARABINE HETNAM CFB 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H- HETNAM 2 CFB PURIN-6-AMINE FORMUL CFB C10 H11 Cl1 F1 N5 O3 RESIDUE CFC 34 CONECT C1 4 C2 C5 C11 FE CONECT C2 4 C1 C3 FE H2 CONECT C3 4 C2 C4 FE H3 CONECT C4 4 C3 C5 FE H4 CONECT C5 4 C1 C4 FE H5 CONECT C6 4 C7 C10 FE C14 CONECT C7 4 C6 C8 FE H7 CONECT C8 4 C7 C9 FE H8 CONECT C9 4 C8 C10 FE H9 CONECT C10 4 C6 C9 FE H10 CONECT O1 1 C11 CONECT O2 2 C14 HO2 CONECT C11 3 C1 O1 N1 CONECT O3 1 C14 CONECT N1 3 C11 C12 C13 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 H131 H132 H133 CONECT C14 3 C6 O2 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET CFC 34 HETNAM CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE FORMUL CFC C14 H15 Fe1 N1 O3 RESIDUE CFD 25 CONECT N 3 CA HN HNA CONECT CA 4 N CB2 CB1 HA CONECT C 3 O CD H CONECT O 1 C CONECT CB2 4 CA HB2 HB2A HB2B CONECT CB1 3 CA CG1 CG2 CONECT CG1 3 CB1 CD H1G1 CONECT CG2 4 CB1 HG2 HG2A HG2B CONECT CD 4 C CG1 CE HD CONECT CE 4 CD HE HEA HEB CONECT HN 1 N CONECT HA 1 CA CONECT H1G1 1 CG1 CONECT HD 1 CD CONECT HNA 1 N CONECT H 1 C CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE END HET CFD 25 HETNAM CFD (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal FORMUL CFD C8 H15 N1 O1 RESIDUE CFE 36 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C10 C1S CONECT N4 2 C5 C10 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N3 N4 C9 CONECT C1S 4 N3 C2S O4S H1S CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HO2S CONECT C3S 4 C2S O3S C4S H3S CONECT O3S 2 C3S HO3S CONECT C4S 4 C3S O4S C5S H4S CONECT O4S 2 C1S C4S CONECT C5S 4 C4S O5S H5S H5SA CONECT O5S 2 C5S HO5S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT HO2S 1 O2S CONECT H3S 1 C3S CONECT HO3S 1 O3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT HO5S 1 O5S END HET CFE 36 HETSYN CFE Coformycin HETNAM CFE (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4 HETNAM 2 CFE ,5-d][1,3]diazepin-8-ol FORMUL CFE C11 H16 N4 O5 RESIDUE CFF 24 CONECT N1 3 C2 C10 C6 CONECT C2 3 N1 N3 O11 CONECT C10 4 N1 H101 H102 H103 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C12 C4 CONECT O11 1 C2 CONECT C12 4 N3 H121 H122 H123 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 2 C4 C8 CONECT O13 1 C6 CONECT N7 3 C5 C8 C14 CONECT C8 3 N9 N7 H81 CONECT C14 4 N7 H141 H142 H143 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H81 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET CFF 24 HETSYN CFF 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE HETNAM CFF CAFFEINE FORMUL CFF C8 H10 N4 O2 RESIDUE CFH 12 CONECT F7 1 C1 CONECT C1 4 F7 F5 F6 C2 CONECT F5 1 C1 CONECT F6 1 C1 CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 HO4 CONECT C3 4 C2 F10 F8 F9 CONECT F10 1 C3 CONECT F8 1 C3 CONECT F9 1 C3 CONECT H2 1 C2 CONECT HO4 1 O4 END HET CFH 12 HETNAM CFH 1,1,1,3,3,3-hexafluoropropan-2-ol FORMUL CFH C3 H2 F6 O1 RESIDUE CFI 16 CONECT O01 1 N02 CONECT N02 2 O01 N03 CONECT N03 3 N02 O04 C05 CONECT O04 2 N03 H1 CONECT C05 3 N03 C06 C10 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C05 C09 H6 CONECT H1 1 O04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 END HET CFI 16 HETNAM CFI 1-hydroxy-2-oxo-1-phenylhydrazine FORMUL CFI C6 H6 N2 O2 RESIDUE CFK 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N15 CONECT C10 3 C9 S11 C12 CONECT S11 2 C7 C10 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 HN14 HN1A CONECT N15 3 C9 C16 HN15 CONECT C16 3 N15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 HN18 HN1B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT HN15 1 N15 CONECT HN18 1 N18 CONECT HN1B 1 N18 END HET CFK 29 HETNAM CFK 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide FORMUL CFK C12 H11 N3 O2 S1 RESIDUE CFL 34 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' F H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT F 1 C2' xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CFL 34 HETSYN CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE HETNAM CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 CFL ofuranosyl)pyrimidin-2(1H)-one FORMUL CFL C9 H13 F1 N3 O7 P1 RESIDUE CFM 17 CONECT FE1 3 S1A S4A S2A CONECT FE2 3 S1A S2A S2B CONECT FE3 3 S4A S2A S5 CONECT FE4 3 S1A S4A S3A CONECT FE5 3 S3A S1B S4B CONECT FE6 3 S1B S2B S3B CONECT FE7 3 S3B S4B S5 CONECT MO1 3 S1B S3B S4B CONECT S1A 3 FE1 FE2 FE4 CONECT S4A 3 FE1 FE3 FE4 CONECT S3A 2 FE4 FE5 CONECT S2A 3 FE1 FE2 FE3 CONECT S1B 3 FE5 FE6 MO1 CONECT S2B 2 FE2 FE6 CONECT S3B 3 FE6 FE7 MO1 CONECT S4B 3 FE5 FE7 MO1 CONECT S5 2 FE3 FE7 END HET CFM 17 HETNAM CFM FE-MO-S CLUSTER FORMUL CFM Fe7 Mo1 S9 RESIDUE CFN 18 CONECT S3A 2 FE4 FE5 CONECT FE4 4 S3A S1A S4A NX CONECT S1A 3 FE4 FE2 FE1 CONECT S4A 3 FE4 FE3 FE1 CONECT FE3 4 S4A S2A S5A NX CONECT S2A 3 FE3 FE2 FE1 CONECT FE7 4 S4B S3B S5A NX CONECT S4B 3 FE7 MO1 FE5 CONECT MO1 3 S4B S1B S3B CONECT S1B 3 MO1 FE6 FE5 CONECT FE6 4 S1B S2B S3B NX CONECT FE2 4 S1A S2A S2B NX CONECT FE1 3 S1A S4A S2A CONECT FE5 4 S3A S4B S1B NX CONECT S2B 2 FE6 FE2 CONECT S3B 3 FE7 MO1 FE6 CONECT S5A 2 FE3 FE7 END HET CFN 18 HETNAM CFN FE(7)-MO-S(9)-N CLUSTER FORMUL CFN Fe7 Mo1 N1 S9 RESIDUE CFO 4 CONECT CL 1 FE2 CONECT FE2 2 CL O CONECT O 2 FE2 FE1 CONECT FE1 1 O END HET CFO 4 HETNAM CFO CHLORO DIIRON-OXO MOIETY FORMUL CFO Cl1 Fe2 O1 RESIDUE CFP 13 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 CL6 N1 CONECT CL6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 F2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT F2 1 C2 CONECT HN9 1 N9 CONECT H8 1 C8 END HET CFP 13 HETNAM CFP 6-CHLORO-2-FLUOROPURINE FORMUL CFP C5 H2 Cl1 F1 N4 RESIDUE CFQ 40 CONECT AS 4 C1 C2 C3 C4 CONECT C1 4 AS H1C1 H1C2 H1C3 CONECT C2 4 AS H2C1 H2C2 H2C3 CONECT C3 4 AS H3C1 H3C2 H3C3 CONECT C4 4 AS C5 H4C1 H4C2 CONECT C5 4 C4 O1 H5C1 H5C2 CONECT O1 2 C5 C6 CONECT C6 4 O1 C14 C7 H6 CONECT C14 4 C6 F1 F2 F3 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N2 3 C8 O2 O3 CONECT O2 2 N2 H2 CONECT O3 1 N2 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 O2 END HET CFQ 40 HETNAM CFQ 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine FORMUL CFQ C13 H19 As1 F3 N1 O3 2+ RESIDUE CFS 36 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HZ1 HZ2 CONECT CH 4 CA OH1 CM HCH CONECT OH1 2 CH HH1 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HCH 1 CH CONECT HH1 1 OH1 CONECT HXT 1 OXT END HET CFS 36 HETNAM CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC A HETNAM 2 CFS CID FORMUL CFS C11 H19 F2 N1 O3 RESIDUE CFT 5 CONECT C1 4 FB1 FB2 FB3 H1 CONECT FB1 1 C1 CONECT FB2 1 C1 CONECT FB3 1 C1 CONECT H1 1 C1 END HET CFT 5 HETNAM CFT TRIFLUOROMETHANE FORMUL CFT C1 H1 F3 RESIDUE CFV 32 CONECT OAN 2 PAM HOAN CONECT PAM 4 OAN OAO OAP CAL CONECT OAO 1 PAM CONECT OAP 2 PAM HOAP CONECT CAL 4 PAM OAK HAL HALA CONECT OAK 2 CAL CAJ CONECT CAJ 4 OAK CAQ CAA HAJ CONECT CAQ 4 CAJ OAR HAQ HAQA CONECT OAR 2 CAQ HOAR CONECT CAA 4 CAJ NAB HAA HAAA CONECT NAB 3 CAA CAC CAH CONECT CAC 3 NAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD NAF NAG CONECT NAF 3 CAE HNAF HNAA CONECT NAG 2 CAE CAH CONECT CAH 3 NAB NAG OAI CONECT OAI 1 CAH xxCONECT HOAN 1 OAN xxCONECT HOAP 1 OAP CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAF 1 NAF CONECT HNAA 1 NAF END HET CFV 32 HETNAM CFV [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan HETNAM 2 CFV -2-yl]oxymethylphosphonic acid FORMUL CFV C8 H14 N3 O6 P1 RESIDUE CFX 45 CONECT C4 3 O5 N1 C3 CONECT O5 1 C4 CONECT N1 3 C4 C2 C11 CONECT C2 4 N1 S8 C3 HC2 CONECT S8 2 C2 C9 CONECT C9 4 S8 C10 HC91 HC92 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C15 4 C10 O30 H151 H152 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HXT CONECT C3 4 C4 C2 O16 N18 CONECT O16 2 C3 C17 CONECT C17 4 O16 H171 H172 H173 CONECT N18 3 C3 C19 H18 CONECT C19 3 N18 O21 C20 CONECT O21 1 C19 CONECT C20 4 C19 C23 H201 H202 CONECT C23 3 C20 S24 C27 CONECT S24 2 C23 C25 CONECT C25 3 S24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C23 C26 H27 CONECT O30 2 C15 C31 CONECT C31 3 O30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 H331 H332 CONECT HC2 1 C2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HXT 1 O14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 END HET CFX 45 HETNAM CFX CEFOXITIN FORMUL CFX C16 H17 N3 O7 S2 RESIDUE CFY 55 CONECT N 3 CA1 HN1 HN2 CONECT CA1 4 N C1 CB1 HA1 CONECT C1 4 CA1 O1 N2 SG CONECT O1 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CD2 HE2 CONECT CD2 3 CG1 CE2 HD2 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 N3 N4 CONECT CB2 4 CA2 SG HB21 HB22 CONECT SG 2 C1 CB2 CONECT N3 2 C2 CA3 CONECT CA3 3 N3 C3 CB3 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT CB3 3 CA3 CG2 HB31 CONECT CG2 3 CB3 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OH CONECT OH 2 CZ2 HOH CONECT N4 3 C2 C3 CA4 CONECT CA4 4 N4 C HA41 HA42 CONECT C 3 CA4 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HO1 1 O1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HOH 1 OH CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HXT 1 OXT END HET CFY 55 HETSYN CFY CHROMOPHORE (PHE-CYS-TYR-GLY) HETNAM CFY [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy- HETNAM 2 CFY 2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)- HETNAM 3 CFY 5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid FORMUL CFY C23 H22 N4 O5 S1 RESIDUE CFZ 34 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' F2' C3' H2' CONECT F2' 1 C2' CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET CFZ 34 HETNAM CFZ 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate) FORMUL CFZ C9 H13 F1 N3 O7 P1 RESIDUE CG 31 CONECT C1 3 C2 C9 H11 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N6 N7 CONECT N6 2 C5 HN61 CONECT N7 3 C5 HN71 HN72 CONECT C8 3 C4 C9 H81 CONECT C9 3 C1 C8 H91 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C2 C11 N13 CONECT N13 2 C12 N14 CONECT N14 3 N13 C15 H141 CONECT C15 3 N14 N16 N17 CONECT N16 2 C15 H161 CONECT N17 3 C15 H171 H172 CONECT H11 1 C1 CONECT HN61 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 N14 CONECT H161 1 N16 CONECT H171 1 N17 CONECT H172 1 N17 END HET CG 31 HETNAM CG 4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE FORMUL CG C11 H14 N6 RESIDUE CG1 41 CONECT OP3 2 P C CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT C 4 OP3 H HA HB xxCONECT HOP1 1 OP1 CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C END HET CG1 41 HETNAM CG1 5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine FORMUL CG1 C11 H16 N5 O8 P1 RESIDUE CG2 65 CONECT N1G 3 C2G C6G HNG1 CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H2G1 H2G2 CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G CA' CONECT CA' 4 N9G CB' OD' HC' CONECT CB' 4 CA' OB' CC' HCA CONECT OB' 2 CB' HO' CONECT CC' 4 CB' OC' CD' HCB CONECT OC' 2 CC' HOA CONECT CD' 4 CC' OD' CE' HCC CONECT OD' 2 CA' CD' CONECT CE' 4 CD' OE' HC'1 HC'2 CONECT OE' 2 CE' P CONECT P 4 OE' O1P O2P O2' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 C5' HOB CONECT C5' 4 O5' C4' HCA1 HCA2 CONECT C4' 4 C5' O4' C3' HCD CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HCE CONECT O3' 2 C3' HOC CONECT C2' 4 C3' O2' C1' HCG CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N1U HCF CONECT N1U 3 C1' C2U C6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 2 C2U C4U CONECT C4U 3 N3U C5U N4C CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT N4C 3 C4U H4C1 H4C2 CONECT HNG1 1 N1G CONECT H2G1 1 N2G CONECT H2G2 1 N2G CONECT H8G 1 C8G CONECT HC' 1 CA' CONECT HCA 1 CB' CONECT HO' 1 OB' CONECT HCB 1 CC' CONECT HOA 1 OC' CONECT HCC 1 CD' CONECT HC'1 1 CE' CONECT HC'2 1 CE' xxCONECT H2P 1 O2P CONECT HOB 1 O5' CONECT HCA1 1 C5' CONECT HCA2 1 C5' CONECT HCD 1 C4' CONECT HCE 1 C3' CONECT HOC 1 O3' CONECT HCG 1 C2' CONECT HCF 1 C1' CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H4C1 1 N4C CONECT H4C2 1 N4C END HET CG2 65 HETNAM CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE FORMUL CG2 C19 H25 N8 O12 P1 RESIDUE CG3 16 CONECT NBG 3 OBH OBI CBB CONECT OBH 2 NBG HBO CONECT OBI 1 NBG CONECT CBB 3 NBG CAW CBA CONECT CAW 3 CBB CAX OAO CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CBB CAZ HBA CONECT OAO 2 CAW HAO CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAO 1 OAO CONECT HBO 1 OBH END HET CG3 16 HETNAM CG3 HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM FORMUL CG3 C6 H6 N1 O3 1+ RESIDUE CGA 25 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD C2 CONECT C1 3 C2 O1 O2 CONECT C2 4 OE2 C1 H10 H11 CONECT O1 1 C1 CONECT O2 2 C1 H12 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET CGA 25 HETNAM CGA CARBOXYMETHYLATED GLUTAMIC ACID FORMUL CGA C7 H11 N1 O6 RESIDUE CGB 25 CONECT O2 2 C2 HO CONECT C2 4 O2 N1 C8 C3 CONECT N1 3 C2 C6 H1 CONECT C8 4 C2 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 N1 C7 C5 H6 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C6 C4 O5 H5 CONECT O5 2 C5 HC CONECT HO 1 O2 CONECT H1 1 N1 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 END HET CGB 25 HETSYN CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETR HETSYN 2 CGB OL HETNAM CGB CALYSTEGINE B2 FORMUL CGB C7 H13 N1 O4 RESIDUE CGE 37 CONECT C 3 O CA OAM CONECT N 3 CA CAK CAL CONECT O 1 C CONECT CL1 1 CAP CONECT CA 4 C N CAS HA CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAD 3 CAE CAG HAD CONECT CAE 3 CAD CAH HAE CONECT CAF 3 CAI SAN HAF CONECT CAG 3 CAD CAP HAG CONECT CAH 3 CAE CAS HAH CONECT CAI 3 CAF CAQ HAI CONECT CAJ 4 CAK CAR HAJ HAJA CONECT CAK 4 N CAJ HAK HAKA CONECT CAL 4 N CAQ HAL HALA CONECT OAM 2 C CAA CONECT SAN 2 CAF CAR CONECT CAP 3 CL1 CAG CAS CONECT CAQ 3 CAI CAL CAR CONECT CAR 3 CAJ SAN CAQ CONECT CAS 3 CA CAH CAP CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET CGE 37 HETSYN CGE methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]py HETSYN 2 CGE ridin-5(4H)-yl)ethanoate HETNAM CGE Clopidogrel FORMUL CGE C16 H16 Cl1 N1 O2 S1 RESIDUE CGF 31 CONECT O5 2 C1 C5 CONECT C1 4 O5 C7 N1 C2 CONECT C7 4 C1 N7 O7 H7 CONECT N7 3 C7 HN71 HN72 CONECT O7 2 C7 HO7 CONECT N1 2 C1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET CGF 31 HETNAM CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CGF C7 H14 N4 O6 RESIDUE CGH 29 CONECT C14 3 O32 C5 OXT CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C50 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C52 H46 H46A CONECT C52 4 C46 C51 H52 H52A CONECT C51 4 C52 C50 H51 H51A CONECT C50 4 C49 C51 H50 H50A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET CGH 29 HETNAM CGH N-cycloheptylglycine FORMUL CGH C9 H17 N1 O2 RESIDUE CGK 70 CONECT O 2 CX H1 CONECT CX 4 O CY O1 SX CONECT CY 4 CX CT H2 H3 CONECT CT 4 CY CI H4 H5 CONECT CI 3 CT OI2 OI1 CONECT OI2 2 CI H6 CONECT OI1 1 CI CONECT O1 2 CX C2 CONECT C2 4 O1 C1 C3 H7 CONECT C1 4 C2 SX O3 H8 CONECT SX 2 CX C1 CONECT C3 4 C2 O2 C4 H9 CONECT O2 2 C3 H10 CONECT C4 4 C3 O3 C5 H11 CONECT O3 2 C1 C4 CONECT C5 4 C4 O4 H12 H13 CONECT O4 2 C5 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 2 P1 H14 CONECT O6 1 P1 CONECT O7 2 P1 P2 CONECT P2 4 O7 O9 O8 O10 CONECT O9 1 P2 CONECT O8 2 P2 H15 CONECT O10 2 P2 CA1 CONECT CA1 4 O10 CA2 H16 H17 CONECT CA2 4 CA1 OA3 CA3 H18 CONECT OA3 2 CA2 CA5 CONECT CA5 4 OA3 CA4 N9A H19 CONECT CA4 4 CA5 OA2 CA3 H20 CONECT OA2 2 CA4 H21 CONECT CA3 4 CA2 CA4 OA1 H22 CONECT OA1 2 CA3 H23 CONECT N9A 3 CA5 C4A C8A CONECT C4A 3 N9A C5M N3A CONECT C5M 3 C4A N7A C6A CONECT N7A 2 C5M C8A CONECT C8A 3 N9A N7A H24 CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H25 CONECT N1A 2 C2A C6A CONECT C6A 3 C5M N1A N6A CONECT N6A 3 C6A H26 H27 CONECT H1 1 O CONECT H2 1 CY CONECT H3 1 CY CONECT H4 1 CT CONECT H5 1 CT CONECT H6 1 OI2 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C3 CONECT H10 1 O2 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C5 xxCONECT H14 1 O5 xxCONECT H15 1 O8 CONECT H16 1 CA1 CONECT H17 1 CA1 CONECT H18 1 CA2 CONECT H19 1 CA5 CONECT H20 1 CA4 CONECT H21 1 OA2 CONECT H22 1 CA3 CONECT H23 1 OA1 CONECT H24 1 C8A CONECT H25 1 C2A CONECT H26 1 N6A CONECT H27 1 N6A END HET CGK 70 HETNAM CGK 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5- HETNAM 2 CGK (6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2- HETNAM 3 CGK yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl] HETNAM 4 CGK oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxat HETNAM 5 CGK hiol-2-yl]propanoic acid FORMUL CGK C19 H27 N5 O16 P2 S1 RESIDUE CGL 49 CONECT N 3 CA H HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB12 HB13 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB22 HB23 CONECT SG2 2 SG CB2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET CGL 49 HETNAM CGL CYSTINE-GLUTATHIONE FORMUL CGL C13 H22 N4 O8 S2 RESIDUE CGN 15 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG N OE1 CONECT N 3 CD CA HN CONECT OE1 1 CD CONECT C 3 CA O H CONECT CA 4 CB N C HA CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN 1 N CONECT H 1 C CONECT HA 1 CA END HET CGN 15 HETNAM CGN 5-OXO-PYRROLIDINE-2-CARBALDEHYDE FORMUL CGN C5 H7 N1 O2 RESIDUE CGO 70 CONECT OAA 2 SAD NAA CONECT CAB 3 CBP CBT HAB CONECT OAC 1 SAD CONECT SAD 4 OAA OAC OAE CAI CONECT OAE 1 SAD CONECT CAF 3 CAG CAK HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAM CONECT CAI 3 SAD CAH CAJ CONECT CAJ 3 CAI CAO HAJ CONECT CAK 3 CAF CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAH CAL CAN CONECT CAN 3 CAM CAO NAV CONECT CAO 3 CAJ CAN NAP CONECT NAP 2 CAO NAQ CONECT NAQ 2 NAP CAR CONECT CAR 3 NAQ CAS CAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAY HAT CONECT OAU 2 SBC NAU CONECT NAV 3 CAN HNAV HNAA CONECT CAW 3 CAR CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX CAZ CONECT CAZ 3 CAY CBA CBG CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBA CBI HBB CONECT SBC 4 OAU OBE OBF CBR CONECT NBD 3 CBM HNBD HNBA CONECT OBE 1 SBC CONECT OBF 1 SBC CONECT CBG 3 CAZ CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBB CBH NBJ CONECT NBJ 2 CBI NBK CONECT NBK 2 NBJ CBL CONECT CBL 3 NBK CBM CBQ CONECT CBM 3 NBD CBL CBN CONECT CBN 3 CBM CBO CBS CONECT CBO 3 CBN CBP HBO CONECT CBP 3 CAB CBO HBP CONECT CBQ 3 CBL CBR HBQ CONECT CBR 3 SBC CBQ CBS CONECT CBS 3 CBN CBR CBT CONECT CBT 3 CAB CBS HBT CONECT NAA 1 OAA CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT NAU 1 OAU CONECT HNAV 1 NAV CONECT HNAA 1 NAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HNBD 1 NBD CONECT HNBA 1 NBD CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBT 1 CBT END HET CGO 70 HETSYN CGO congo red HETNAM CGO sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1- HETNAM 2 CGO diyl)bis(4-aminonaphthalene-1-sulfonate) FORMUL CGO C32 H22 N6 Na2 O6 S2 RESIDUE CGP 63 CONECT P 4 O1P O2P O3B O5D CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5B 2 C5X HO5C CONECT C5X 4 O5B C4X H51C H52C CONECT C4X 4 C5X O4B C3X H4B CONECT O4B 2 C4X C1X CONECT C3X 4 C4X O3B C2X H3B CONECT O3B 2 P C3X CONECT C2X 4 C3X C1X H21C H22C CONECT C1X 4 O4B C2X N1C H1B CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C N3C O2C CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C CC5 N4C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT O2C 1 CC2 CONECT N4C 3 CC4 H41C H42C CONECT O5D 2 P C5D CONECT C5D 4 O5D C4D H51G H52G CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3G CONECT C2D 4 C3D C1D H21G H22G CONECT C1D 4 O4D C2D N9G H1D CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G N7G H8G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C6G C4G CONECT C6G 3 C5G O6G N1G CONECT O6G 1 C6G CONECT N1G 3 C6G C2G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN1G HN2G CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G xxCONECT HOP2 1 O2P CONECT HO5C 1 O5B CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4B 1 C4X CONECT H3B 1 C3X CONECT H21C 1 C2X CONECT H22C 1 C2X CONECT H1B 1 C1X CONECT H5C 1 CC5 CONECT H6C 1 CC6 CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H51G 1 C5D CONECT H52G 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3G 1 O3D CONECT H21G 1 C2D CONECT H22G 1 C2D CONECT H1D 1 C1D CONECT H8G 1 C8G CONECT H1G 1 N1G CONECT HN1G 1 N2G CONECT HN2G 1 N2G END HET CGP 63 HETNAM CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE FORMUL CGP C19 H25 N8 O10 P1 RESIDUE CGQ 48 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 3 C3 N8 H71 CONECT N8 2 C7 N12 CONECT C9 3 C1 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 3 C9 H111 H112 CONECT N12 3 N8 C13 H121 CONECT C13 3 N12 N15 N19 CONECT N15 3 C13 H151 H152 CONECT N19 3 C13 N20 H191 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 H211 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H271 CONECT C28 3 C26 N29 N30 CONECT N29 3 C28 H291 H292 CONECT N30 3 C28 H301 H302 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 N12 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H191 1 N19 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET CGQ 48 HETSYN CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] C HETSYN 2 CGQ ARBONIMIDIC DIHYDRAZIDE HETNAM CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[A HETNAM 2 CGQ MINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM FORMUL CGQ C17 H22 N9 3+ RESIDUE CGR 59 CONECT O2B 2 PB HO2B CONECT PB 4 O2B O1B O3 O5'R CONECT O1B 1 PB CONECT O3 2 PB PA CONECT PA 4 O3 O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA HO1A CONECT O5'R 2 PB C5'R CONECT C5'R 4O5'R C4'R H51 H52 CONECT C4'R 4C5'R O4'R C3'R HC4' CONECT O4'R 2C4'R C1'R CONECT C1'R 4O4'R C2'R N7 HC1' CONECT C2'R 4C1'R O2'R C3'R HC2' CONECT O2'R 2C2'R HO2 CONECT C3'R 4C4'R C2'R O3'R HC3' CONECT O3'R 2C3'R HO3 CONECT N7 3C1'R C8 C5A CONECT C8 4 N7 N9 H81 H82 CONECT N9 3 C8 C1' C4A CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4A 3 N9 C5A N3A CONECT C5A 3 N7 C4A C6A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H2A1 H2A2 CONECT N1A 3 C2A C6A HN1A CONECT C6A 3 C5A N1A O6A CONECT O6A 1 C6A xxCONECT HO2B 1 O2B xxCONECT HO1A 1 O1A CONECT H51 1C5'R CONECT H52 1C5'R CONECT HC4' 1C4'R CONECT HC1' 1C1'R CONECT HC2' 1C2'R CONECT HO2 1O2'R CONECT HC3' 1C3'R CONECT HO3 1O3'R CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT HN1A 1 N1A END HET CGR 59 HETSYN CGR CYCLIC GDP-RIBOSE HETNAM CGR CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE FORMUL CGR C15 H23 N5 O14 P2 RESIDUE CGS 50 CONECT N1 3 CC CA S4 CONECT CC 4 N1 C5 HC1 HC2 CONECT CA 4 N1 C34 CB HA CONECT S4 4 N1 C17 O32 O33 CONECT C5 3 CC CD CY CONECT CD 3 C5 CE HD CONECT CE 3 CD CZ HE CONECT CZ 3 CE N11 HZ CONECT N11 2 CZ CY CONECT CY 3 C5 N11 HY CONECT C17 3 S4 CE2 CE1 CONECT CE2 3 C17 CD2 HE2 CONECT CD2 3 CE2 C20 HD2 CONECT C20 3 CD2 CD1 O27 CONECT CD1 3 C20 CE1 HD1 CONECT CE1 3 C17 CD1 HE1 CONECT O27 2 C20 COM CONECT COM 4 O27 HOM1 HOM2 HOM3 CONECT O32 1 S4 CONECT O33 1 S4 CONECT C34 3 CA N35 O47 CONECT N35 3 C34 O48 H49 CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT O47 1 C34 CONECT O48 2 N35 H50 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HD 1 CD CONECT HE 1 CE CONECT HZ 1 CZ CONECT HY 1 CY CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOM1 1 COM CONECT HOM2 1 COM CONECT HOM3 1 COM CONECT H49 1 N35 CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT H50 1 O48 END HET CGS 50 HETSYN CGS CGS-27023A HETNAM CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)A HETNAM 2 CGS MINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE FORMUL CGS C18 H23 N3 O5 S1 RESIDUE CGT 47 CONECT C1 4 S1 C2 C7 H1 CONECT S1 2 C1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C7 C6 H5 CONECT C7 4 C1 C5 H7C1 H7C2 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT CB 4 CG C13 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C13 3 S1 CB N17 CONECT N17 2 C13 O18 CONECT O18 2 N17 S19 CONECT S19 4 O18 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H22 1 O22 END HET CGT 47 HETSYN CGT (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCL HETSYN 2 CGT OHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM CGT CARBA-GLUCOTROPAEOLIN FORMUL CGT C15 H21 N1 O8 S2 RESIDUE CGU 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG OE11 OE12 CONECT CD2 3 CG OE21 OE22 CONECT OE11 1 CD1 CONECT OE12 2 CD1 HE12 CONECT OE21 1 CD2 CONECT OE22 2 CD2 HE22 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HE12 1OE12 CONECT HE22 1OE22 END HET CGU 22 HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID FORMUL CGU C6 H9 N1 O6 RESIDUE CH 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CH 36 HETNAM CH N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE FORMUL CH C9 H15 N3 O8 P1 1+ RESIDUE CH0 216 CONECT C1 4 O1 C2 O5 H114 CONECT O1 2 C1 C34 CONECT C2 4 C1 O2 C3 H1 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C4 C55 CONECT C5 4 C4 O5 C6 H6 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H7 H8 CONECT O6 2 C6 H9 CONECT C7 4 C8 C12 H10 H11 CONECT C8 4 C7 C9 O8 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 C9 C11 C13 H15 CONECT C11 4 C10 C12 C16 C24 CONECT C12 4 C7 C11 H16 H17 CONECT C13 4 C10 C14 H18 H19 CONECT C14 4 C13 C15 O7 H20 CONECT C15 4 C14 C16 C17 H21 CONECT C16 4 C11 C15 C20 H22 CONECT C17 4 C15 C18 C21 H23 CONECT C18 4 C17 C19 C23 C25 CONECT C19 4 C18 C20 O9 H24 CONECT C20 4 C16 C19 H25 H26 CONECT C21 4 C17 C22 H27 H28 CONECT C22 4 C21 C23 H29 H30 CONECT C23 4 C18 C22 C26 H31 CONECT C24 4 C11 H32 H33 H34 CONECT C25 4 C18 H35 H36 H37 CONECT O7 2 C14 C33 CONECT O8 2 C8 C35 CONECT C26 4 C23 C27 C30 H38 CONECT C27 4 C26 C28 H39 H40 CONECT C28 4 C27 C29 H41 H42 CONECT C29 4 C28 H43 H44 H45 CONECT C30 4 C26 H46 H47 H48 CONECT O9 2 C19 C31 CONECT C31 4 O9 C32 H49 H50 CONECT C32 4 C31 O11 H51 H52 CONECT C33 4 O7 C34 H53 H54 CONECT C34 4 O1 C33 H55 H56 CONECT C35 4 O8 C36 H57 H58 CONECT C36 4 C35 O10 H59 H60 CONECT O10 2 C36 C43 CONECT O11 2 C32 C37 CONECT C37 4 O11 C38 O12 H61 CONECT C38 4 C37 C39 O15 H62 CONECT O12 2 C37 C40 CONECT C39 4 C38 C41 O16 H63 CONECT C40 4 O12 C41 C42 H64 CONECT C41 4 C39 C40 O13 H65 CONECT O13 2 C41 C56 CONECT C42 4 C40 O14 H66 H67 CONECT O14 2 C42 H68 CONECT O15 2 C38 H69 CONECT O16 2 C39 H70 CONECT C43 4 O10 O17 C44 H71 CONECT O17 2 C43 C46 CONECT C44 4 C43 C45 O20 H72 CONECT C45 4 C44 C47 O21 H73 CONECT C46 4 O17 C47 C48 H74 CONECT C47 4 C45 C46 O18 H75 CONECT O18 2 C47 C49 CONECT C48 4 C46 O19 H76 H77 CONECT O19 2 C48 H78 CONECT O20 2 C44 H79 CONECT O21 2 C45 H80 CONECT C49 4 O18 O22 C50 H81 CONECT O22 2 C49 C52 CONECT C50 4 C49 C51 O25 H82 CONECT C51 4 C50 C53 O26 H83 CONECT C52 4 O22 C53 C54 H84 CONECT C53 4 C51 C52 O23 H85 CONECT O23 2 C53 H86 CONECT C54 4 C52 O24 H87 H88 CONECT O24 2 C54 H89 CONECT O25 2 C50 H90 CONECT O26 2 C51 H91 CONECT H1 1 C2 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT C55 4 O4 O27 C60 H92 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H35 1 C25 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 C26 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C28 CONECT H42 1 C28 CONECT H43 1 C29 CONECT H44 1 C29 CONECT H45 1 C29 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C30 CONECT H49 1 C31 CONECT H50 1 C31 CONECT H51 1 C32 CONECT H52 1 C32 CONECT H53 1 C33 CONECT H54 1 C33 CONECT H55 1 C34 CONECT H56 1 C34 CONECT H57 1 C35 CONECT H58 1 C35 CONECT H59 1 C36 CONECT H60 1 C36 CONECT H61 1 C37 CONECT H62 1 C38 CONECT H63 1 C39 CONECT H64 1 C40 CONECT H65 1 C41 CONECT C56 4 O13 O32 C65 H93 CONECT H66 1 C42 CONECT H67 1 C42 CONECT H68 1 O14 CONECT H69 1 O15 CONECT H70 1 O16 CONECT H71 1 C43 CONECT H72 1 C44 CONECT H73 1 C45 CONECT H74 1 C46 CONECT H75 1 C47 CONECT H76 1 C48 CONECT H77 1 C48 CONECT H78 1 O19 CONECT H79 1 O20 CONECT H80 1 O21 CONECT H81 1 C49 CONECT H82 1 C50 CONECT H83 1 C51 CONECT H84 1 C52 CONECT H85 1 C53 CONECT H86 1 O23 CONECT H87 1 C54 CONECT H88 1 C54 CONECT H89 1 O24 CONECT H90 1 O25 CONECT H91 1 O26 CONECT O27 2 C55 C57 CONECT C57 4 O27 C58 C61 H94 CONECT C58 4 C57 C59 O30 H95 CONECT C59 4 C58 C60 O29 H96 CONECT C60 4 C55 C59 O28 H97 CONECT O28 2 C60 H98 CONECT O29 2 C59 H99 CONECT O30 2 C58 H100 CONECT C61 4 C57 O31 H101 H102 CONECT O31 2 C61 H103 CONECT O32 2 C56 C62 CONECT C62 4 O32 C63 C66 H104 CONECT C63 4 C62 C64 O35 H105 CONECT C64 4 C63 C65 O34 H106 CONECT C65 4 C56 C64 O33 H107 CONECT O33 2 C65 H108 CONECT O34 2 C64 H109 CONECT O35 2 C63 H110 CONECT C66 4 C62 O36 H111 H112 CONECT O36 2 C66 H113 CONECT H92 1 C55 CONECT H93 1 C56 CONECT H94 1 C57 CONECT H95 1 C58 CONECT H96 1 C59 CONECT H97 1 C60 CONECT H98 1 O28 CONECT H99 1 O29 CONECT H100 1 O30 CONECT H101 1 C61 CONECT H102 1 C61 CONECT H103 1 O31 CONECT H104 1 C62 CONECT H105 1 C63 CONECT H106 1 C64 CONECT H107 1 C65 CONECT H108 1 O33 CONECT H109 1 O34 CONECT H110 1 O35 CONECT H111 1 C66 CONECT H112 1 C66 CONECT H113 1 O36 CONECT H114 1 C1 END HET CH0 216 HETSYN CH0 3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane HETNAM CH0 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alph HETNAM 2 CH0 a)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-gluco HETNAM 3 CH0 pyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D- HETNAM 4 CH0 glucopyranosyl-beta-D-glucopyranoside FORMUL CH0 C66 H114 O36 RESIDUE CH1 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' H3'2 H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3'2 1 C3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET CH1 44 HETNAM CH1 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE FORMUL CH1 C9 H16 N3 O13 P3 RESIDUE CH2 3 CONECT C 2 H1 H2 CONECT H1 1 C CONECT H2 1 C END HET CH2 3 HETNAM CH2 METHYLENE GROUP FORMUL CH2 C1 H2 RESIDUE CH3 5 CONECT C 4 HC1 HC2 HC3 HC4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HC4 1 C END HET CH3 5 HETNAM CH3 METHYL GROUP FORMUL CH3 C1 H4 RESIDUE CH4 33 CONECT CA 4 CB1 CB2 C HA CONECT CB1 4 CA NG1 HB12 HB13 CONECT NG1 3 CB1 CD1 HG1 CONECT CD1 4 NG1 CE1 HD12 HD13 CONECT CE1 4 CD1 NZ1 HE12 HE13 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CB2 4 CA NG2 HB22 HB23 CONECT NG2 3 CB2 CD2 HG2 CONECT CD2 4 NG2 CE2 HD22 HD23 CONECT CE2 4 CD2 NZ2 HE22 HE23 CONECT NZ2 3 CE2 HZ21 HZ22 CONECT C 3 CA O H CONECT O 1 C CONECT HA 1 CA CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG1 1 NG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG2 1 NG2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT H 1 C END HET CH4 33 HETNAM CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL} HETNAM 2 CH4 PROPANAL FORMUL CH4 C8 H20 N4 O1 RESIDUE CH5 37 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 xxCONECT H2P 1 O2P END HET CH5 37 HETSYN CH5 GLYCERO-3-PHOSPHOCHOLINE HETNAM CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMET HETNAM 2 CH5 HYLETHANAMINIUM FORMUL CH5 C8 H21 N1 O6 P1 1+ RESIDUE CH6 43 CONECT N1 3 CA1 HN11 HN12 CONECT CE 4 SD HE1A HE2A HE3 CONECT SD 2 CE CG1 CONECT CG1 4 SD CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CH6 43 HETSYN CH6 CHROMOPHORE (MET-TYR-GLY) HETNAM CH6 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-h HETNAM 2 CH6 ydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol HETNAM 3 CH6 -1-yl}acetic acid FORMUL CH6 C16 H19 N3 O4 S1 RESIDUE CH7 41 CONECT NZ 2 CA1 CE CONECT CA1 3 NZ CB C1 CONECT CB 4 CA1 CG HB1 HB2A CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1A HD2A CONECT CE 4 NZ CD HE1A HE2A CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HB1 1 CB CONECT HB2A 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CH7 41 HETSYN CH7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CH7 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHY HETNAM 2 CH7 DROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC AC HETNAM 3 CH7 ID FORMUL CH7 C17 H17 N3 O4 RESIDUE CH8 24 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG OAK CONECT OAK 2 CAN CAO CONECT CAO 3 OAK CAI CAM CONECT CAI 3 CAO CAH HAI CONECT CAH 3 CAI CAL HAH CONECT CAL 3 CAH CL1 CAJ CONECT CL1 1 CAL CONECT CAJ 3 CAL CAM HAJ CONECT CAM 3 CAO CAJ OAA CONECT OAA 2 CAM HAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAA 1 OAA CONECT HAH 1 CAH END HET CH8 24 HETNAM CH8 5-CHLORO-2-PHENOXYPHENOL FORMUL CH8 C12 H9 Cl1 O2 RESIDUE CHA 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 4 C3 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 END HET CHA 30 HETNAM CHA 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE FORMUL CHA C9 H19 N1 O1 RESIDUE CHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET CHB 16 HETNAM CHB 3-CHLORO-4-HYDROXYBENZOIC ACID FORMUL CHB C7 H5 Cl1 O3 RESIDUE CHC 74 CONECT C1 4 C2 C10 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C10 HC5 CONECT C6 4 C5 C7 C26 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20C CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 OT1 OT2 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 C6 C25 H261 H262 CONECT OT1 2 C24 HT1O CONECT OT2 1 C24 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20C 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HT1O 1 OT1 END HET CHC 74 HETNAM CHC 6-ETHYL-CHENODEOXYCHOLIC ACID FORMUL CHC C26 H44 O4 RESIDUE CHD 69 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 O26 END HET CHD 69 HETNAM CHD CHOLIC ACID FORMUL CHD C24 H40 O5 RESIDUE CHF 37 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET CHF 37 HETNAM CHF CYCLOHEXYLFLUOROSTATONE FORMUL CHF C11 H19 F2 N1 O4 RESIDUE CHG 26 CONECT N 3 CA HN HNA CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 CA C2 C6 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HOXT 1 OXT END HET CHG 26 HETNAM CHG CYCLOHEXYL-GLYCINE FORMUL CHG C8 H15 N1 O2 RESIDUE CHH 28 CONECT O7 1 C5 CONECT C5 3 O7 C6 C4 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C9 C10 C8 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H81 H82 H83 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CHH 28 HETSYN CHH 4-KETOAMYLTRIMETHYLAMMONIUM HETNAM CHH N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL CHH C8 H18 N1 O1 1+ RESIDUE CHI 54 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HN1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H61 CONECT C7 3 C5 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 C17 H101 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 C16 CONECT C12 4 N3 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N3 C15 H161 H162 CONECT C17 4 C10 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 F1 C22 CONECT F1 1 C21 CONECT C22 3 C21 C23 H221 CONECT C23 3 C18 C22 H231 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HO3 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 END HET CHI 54 HETNAM CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL HETNAM 2 CHI )-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE FORMUL CHI C23 H23 Cl1 F1 N3 O3 RESIDUE CHJ 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 O13 C3 CONECT O13 2 C2 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 O20 C16 CONECT O20 2 C15 H2 CONECT C16 3 C15 C17 H3 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H4 CONECT C19 3 C14 C18 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H7 CONECT C7 3 C5 C12 C8 CONECT C12 4 C7 H8 H9 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C4 C9 CONECT H1 1 C1 CONECT H2 1 O20 CONECT H3 1 C16 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C8 END HET CHJ 32 HETNAM CHJ 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one FORMUL CHJ C16 H11 Cl1 O4 RESIDUE CHK 55 CONECT OX1 1 CX1 CONECT CX1 3 OX1 CX2 NX1 CONECT CX2 4 CX1 CX3 HX21 HX22 CONECT CX3 4 CX2 CX4 CX8 H1 CONECT CX4 4 CX3 CX5 HX41 HX42 CONECT CX5 4 CX4 CX6 HX51 HX52 CONECT CX6 4 CX5 CX7 HX61 HX62 CONECT CX7 4 CX6 CX8 HX71 HX72 CONECT CX8 4 CX3 CX7 HX81 HX82 CONECT NX1 3 CX1 CX9 CXB CONECT CX9 4 NX1 CXA HX91 HX92 CONECT CXA 4 CX9 OX2 HXA1 HXA2 CONECT OX2 2 CXA HX2 CONECT CXB 4 NX1 CXC HXB1 HXB2 CONECT CXC 4 CXB OX3 CXD HXC CONECT OX3 2 CXC HX3 CONECT CXD 4 CXC OX4 CXE HXD CONECT OX4 2 CXD HX4 CONECT CXE 4 CXD OX5 CXF HXE CONECT OX5 2 CXE HX5 CONECT CXF 4 CXE OX6 CXG HXF CONECT OX6 2 CXF HX6 CONECT CXG 4 CXF OX7 HXG1 HXG2 CONECT OX7 2 CXG HX7 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT H1 1 CX3 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX71 1 CX7 CONECT HX72 1 CX7 CONECT HX81 1 CX8 CONECT HX82 1 CX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HXA1 1 CXA CONECT HXA2 1 CXA CONECT HX2 1 OX2 CONECT HXB1 1 CXB CONECT HXB2 1 CXB CONECT HXC 1 CXC CONECT HX3 1 OX3 CONECT HXD 1 CXD CONECT HX4 1 OX4 CONECT HXE 1 CXE CONECT HX5 1 OX5 CONECT HXF 1 CXF CONECT HX6 1 OX6 CONECT HXG1 1 CXG CONECT HXG2 1 CXG CONECT HX7 1 OX7 END HET CHK 55 HETSYN CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE HETNAM CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-X HETNAM 2 CHK YLO-HEXITOL FORMUL CHK C16 H31 N1 O7 RESIDUE CHL 136 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 3 C2C OMC HMC CONECT OMC 1 CMC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CHL 136 HETNAM CHL CHLOROPHYLL B FORMUL CHL C55 H70 Mg1 N4 O6 2+ RESIDUE CHM 10 CONECT C1 4 C2 CL1 H11 H12 CONECT C2 3 C1 C3 O CONECT C3 4 C2 CL3 H31 H32 CONECT O 1 C2 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 END HET CHM 10 HETSYN CHM CHLOROMETYL-KETONE HETNAM CHM 1,3-DICHLORO-PROPAN-2-ONE FORMUL CHM C3 H4 Cl2 O1 RESIDUE CHN 25 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C7 C3 H21 CONECT C7 4 C2 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 N2 H51 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32 CONECT N2 3 C5 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CHN 25 HETNAM CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE FORMUL CHN C7 H16 N2 RESIDUE CHO 75 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O24 N25 CONECT O24 1 C24 CONECT N25 3 C24 C26 HN CONECT C26 4 N25 C27 H261 H262 CONECT C27 3 C26 OT1 OT2 CONECT OT1 1 C27 CONECT OT2 2 C27 HOT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HOT 1 OT2 END HET CHO 75 HETNAM CHO GLYCOCHENODEOXYCHOLIC ACID FORMUL CHO C26 H43 N1 O5 RESIDUE CHP 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HC2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CHP 21 HETNAM CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE FORMUL CHP C8 H8 Cl1 N1 O3 RESIDUE CHQ 31 CONECT N 3 CA CP H CONECT CA 4 N C CB HA CONECT C 3 CA O NP CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT ND1 3 CE1 CG HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 NE2 CG HD2 CONECT CG 3 CB ND1 CD2 CONECT NP 3 C CAP CDP CONECT CAP 4 NP CP CBP HAP CONECT CP 3 N CAP OP CONECT OP 1 CP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 NP CGP HDP1 HDP2 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP END HET CHQ 31 HETSYN CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2 HETSYN 2 CHQ -A]PYRAZINE-1,4-DIONE HETNAM CHQ CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR FORMUL CHQ C11 H14 N4 O2 RESIDUE CHR 81 CONECT C1 3 C2 C9 C12 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O2 C5 C33 CONECT O2 2 C4 C5 CONECT C5 4 C4 O2 C6 H5 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 4 C9 O1 C11 H10 CONECT O1 2 C10 C13 CONECT C11 4 C10 O6 C12 H11 CONECT O6 2 C11 C20 CONECT C12 3 C1 C11 H12 CONECT C13 4 O1 O3 C14 H13 CONECT O3 2 C13 C17 CONECT C14 4 C13 N1 C15 H14 CONECT N1 3 C14 C19 HN1 CONECT C19 4 N1 H191 H192 H193 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C15 O5 C17 H16 CONECT O5 2 C16 HO5 CONECT C17 4 O3 C16 C18 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C20 3 O6 O7 C21 CONECT O7 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 O9 C23 CONECT O9 2 C22 HO9 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C21 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O8 C29 CONECT O8 2 C28 C31 CONECT C31 4 O8 H311 H312 H313 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C32 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C4 O10 C35 H33 CONECT O10 2 C33 C34 CONECT C34 3 O10 O11 O12 CONECT O11 1 C34 CONECT O12 2 C34 C35 CONECT C35 4 C33 O12 H351 H352 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 END HET CHR 81 HETSYN CHR NCS-CHROMOPHORE HETNAM CHR NEOCARZINOSTATIN-CHROMOPHORE FORMUL CHR C35 H33 N1 O12 RESIDUE CHS 36 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET CHS 36 HETNAM CHS 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID FORMUL CHS C11 H21 N1 O3 RESIDUE CHT 21 CONECT C4 4 C5 O6 HC41 HC42 CONECT C5 4 C4 N1 HC51 HC52 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT O6 2 C4 HO6 CONECT N1 4 C5 C6 C7 C8 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO6 1 O6 END HET CHT 21 HETNAM CHT CHOLINE ION FORMUL CHT C5 H14 N1 O1 1+ RESIDUE CHV 30 CONECT C1 3 O11 C2 O6 CONECT O11 1 C1 CONECT C2 3 C1 O13 C3 CONECT O13 2 C2 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 O20 C16 CONECT O20 2 C15 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H3 CONECT C19 3 C14 C18 H4 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 O6 C7 CONECT O6 2 C1 C5 CONECT C7 3 C5 C8 H6 CONECT C8 3 C7 O12 C9 CONECT O12 2 C8 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C4 C9 H9 CONECT H1 1 O20 CONECT H2 1 C16 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 O12 CONECT H8 1 C9 CONECT H9 1 C10 END HET CHV 30 HETNAM CHV 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-on HETNAM 2 CHV e FORMUL CHV C15 H9 Cl1 O5 RESIDUE CHW 49 CONECT OAA 2 CAB HOAA CONECT CAB 3 OAA CAC CAO CONECT CAC 3 CAB CAD CAP CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAR CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAH1 CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK CAS CONECT CAK 4 CAJ OAL CAT HAK CONECT OAL 2 CAK HOAL CONECT OAM 1 CAN CONECT CAN 3 OAM CAO HAN CONECT CAO 3 CAB CAN CAU CONECT CAP 3 CAC OAQ CAV CONECT OAQ 2 CAP HOAQ CONECT CAR 4 CAF HAR HARA HARB CONECT CAS 4 CAJ HAS HASA HASB CONECT CAT 4 CAK HAT HATA HATB CONECT CAU 3 CAO CAV CAX CONECT CAV 3 CAP CAU CLAW CONECT CLAW 1 CAV CONECT CAX 4 CAU HAX HAXA HAXB CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HOAL 1 OAL CONECT HAN 1 CAN CONECT HOAQ 1 OAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAI 1 CAI CONECT HAH1 1 CAH END HET CHW 49 HETNAM CHW 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dime HETNAM 2 CHW thylnona-2,6-dien-1-yl]-2-methylbenzaldehyde FORMUL CHW C19 H25 Cl1 O4 RESIDUE CHX 18 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CHX 18 HETNAM CHX CYCLOHEXANE FORMUL CHX C6 H12 RESIDUE CHZ 26 CONECT OAA 1 CAM CONECT CAM 3 OAA CAO CAP CONECT CAO 3 CAM CAI CAQ CONECT CAI 3 CAO CAE HAI CONECT CAE 3 CAI CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG OAC CAQ CONECT OAC 2 CAK HOAC CONECT CAQ 3 CAO CAK CAN CONECT CAN 3 CAQ OAB CAR CONECT OAB 1 CAN CONECT CAR 3 CAN CAP CAL CONECT CAP 3 CAM CAR CAJ CONECT CAJ 3 CAP CAF HAJ CONECT CAF 3 CAJ CAH HAF CONECT CAH 3 CAF CAL HAH CONECT CAL 3 CAR CAH OAD CONECT OAD 2 CAL HOAD CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HOAC 1 OAC CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HOAD 1 OAD END HET CHZ 26 HETSYN CHZ Chrysazin HETNAM CHZ 1,8-dihydroxyanthracene-9,10-dione FORMUL CHZ C14 H8 O4 RESIDUE CI1 56 CONECT O32 1 S30 CONECT S30 4 O32 O31 CP NJ CONECT O31 1 S30 CONECT CP 4 S30 CGB HP1C HP2C CONECT CGB 3 CP CD2 CD1 CONECT CD2 3 CGB CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CGB CE1 HD1 CONECT NJ 3 S30 CI CH CONECT CI 4 NJ CK HI1C HI2C CONECT CK 4 CI CG HK1C HK2C CONECT CG 4 CK CF HG1C HG2C CONECT CH 4 NJ CF HH1C HH2C CONECT CF 4 CG CH CB CO CONECT CB 3 CF O13 CM CONECT O13 1 CB CONECT CM 3 CB CA HM CONECT CA 3 CM O14 CE CONECT O14 2 CA H14 CONECT CE 3 CA OAN OAO CONECT OAN 2 CE HAN CONECT OAO 1 CE CONECT CO 4 CF CGA HO1C HO2C CONECT CGA 3 CO CDB CDA CONECT CDB 3 CGA CEB HDB CONECT CEB 3 CDB CZB HEB CONECT CDA 3 CGA CEA HDA CONECT CEA 3 CDA CZB HEA CONECT CZB 3 CEB CEA CL CONECT CL 1 CZB CONECT HP1C 1 CP CONECT HP2C 1 CP CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HI1C 1 CI CONECT HI2C 1 CI CONECT HH1C 1 CH CONECT HH2C 1 CH CONECT HK1C 1 CK CONECT HK2C 1 CK CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HO1C 1 CO CONECT HO2C 1 CO CONECT HM 1 CM CONECT H14 1 O14 CONECT HAN 1 OAN CONECT HDB 1 CDB CONECT HDA 1 CDA CONECT HEB 1 CEB CONECT HEA 1 CEA END HET CI1 56 HETNAM CI1 (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piper HETNAM 2 CI1 idin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid FORMUL CI1 C23 H24 Cl1 N1 O6 S1 RESIDUE CI2 55 CONECT C1 4 C2 H24 H25 H26 CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 C22 H27 CONECT C5 4 C4 C6 H28 H29 CONECT C6 4 C5 C7 H30 H31 CONECT C7 4 C6 C8 C22 H32 CONECT C8 4 C7 C9 C19 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 C12 C17 H38 CONECT C12 4 C11 C13 H39 H40 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C11 C16 C18 C19 CONECT C18 4 C17 H45 H46 H47 CONECT C19 4 C8 C17 C20 H48 CONECT C20 4 C19 C21 H49 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C4 C7 C21 C23 CONECT C23 4 C22 H53 H54 H55 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C1 CONECT H27 1 C4 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C12 CONECT H40 1 C12 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C18 CONECT H46 1 C18 CONECT H47 1 C18 CONECT H48 1 C19 CONECT H49 1 C20 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C23 CONECT H54 1 C23 CONECT H55 1 C23 END HET CI2 55 HETNAM CI2 (5BETA)-PREGNANE-3,20-DIONE FORMUL CI2 C21 H32 O2 RESIDUE CI3 53 CONECT CL 1 CZB CONECT CZB 3 CL CEA CEB CONECT CEA 3 CZB CDA HEA CONECT CDA 3 CEA CGA HDA CONECT CEB 3 CZB CDB HEB CONECT CDB 3 CEB CGA HDB CONECT CGA 3 CDA CDB CO CONECT CO 4 CGA CF HO1C HO2C CONECT CF 4 CO CH CB CG CONECT CH 4 CF NJ HH1C HH2C CONECT CB 3 CF O13 CM CONECT O13 1 CB CONECT CM 3 CB CA HM CONECT CA 3 CM O14 CE CONECT O14 2 CA H14 CONECT CE 3 CA OAO OAN CONECT CG 4 CF CK HG1C HG2C CONECT OAO 1 CE CONECT OAN 2 CE HAN CONECT CK 4 CG CI HK1C HK2C CONECT CI 4 CK NJ HI1C HI2C CONECT NJ 3 CH CI CP CONECT CP 4 NJ CGB HP1C HP2C CONECT CGB 3 CP CD1 CD2 CONECT CD1 3 CGB CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CGB CE2 HD2 CONECT HEB 1 CEB CONECT HEA 1 CEA CONECT HDB 1 CDB CONECT HDA 1 CDA CONECT HO1C 1 CO CONECT HO2C 1 CO CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HH1C 1 CH CONECT HH2C 1 CH CONECT HM 1 CM CONECT H14 1 O14 CONECT HAN 1 OAN CONECT HK1C 1 CK CONECT HK2C 1 CK CONECT HI1C 1 CI CONECT HI2C 1 CI CONECT HP1C 1 CP CONECT HP2C 1 CP CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 END HET CI3 53 HETNAM CI3 (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl] HETNAM 2 CI3 -2-hydroxy-4-oxobut-2-enoic acid FORMUL CI3 C23 H24 Cl1 N1 O4 RESIDUE CI4 32 CONECT CL 1 CAP CONECT CA0 4 CAH NAV HA0 HA0A CONECT OAB 1 CAS CONECT OAC 2 CAM HOAC CONECT OAD 2 CAO HOAD CONECT FAE 1 CAN CONECT CAG 3 CAJ CAM HAG CONECT CAH 3 CA0 CAI CAN CONECT CAI 3 CAH CAQ HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAP CAQ HAK CONECT CAM 3 OAC CAG CAO CONECT CAN 3 FAE CAH CAP CONECT CAO 3 OAD CAM CAU CONECT CAP 3 CL CAK CAN CONECT CAQ 3 CAI CAK HAQ CONECT CAR 4 CAT NAV HAR HARA CONECT CAS 3 OAB CAU NAV CONECT CAT 3 CAJ CAR CAU CONECT CAU 3 CAO CAS CAT CONECT NAV 3 CA0 CAR CAS CONECT HA0 1 CA0 CONECT HA0A 1 CA0 CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET CI4 32 HETSYN CI4 XZ-116 HETNAM CI4 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1 HETNAM 2 CI4 H-isoindol-1-one FORMUL CI4 C15 H11 Cl1 F1 N1 O3 RESIDUE CI9 98 CONECT OAA 2 CBN HAA CONECT CBN 3 OAA OAG CAZ CONECT OAG 1 CBN CONECT CAZ 4 CBN CBB HAZ1 HAZ2 CONECT CBB 4 CAZ CBW HBB1 HBB2 CONECT CBW 4 CBB CBP NBI HBW CONECT CBP 3 CBW OAI OAC CONECT OAI 2 CBP HAI CONECT OAC 1 CBP CONECT NBI 3 CBW CBQ HBI CONECT CBQ 3 NBI OAD N CONECT OAD 1 CBQ CONECT N 3 CBQ CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CAP HB1C HB2C CONECT CAP 4 CB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBC HAQ1 HAQ2 CONECT CBC 4 CAQ NBX HBC1 HBC2 CONECT NBX 3 CBC CAO NBF CONECT CAO 3 NBX CBR HAO CONECT NBF 2 NBX NBE CONECT NBE 2 NBF CBR CONECT CBR 3 CAO NBE CBD CONECT CBD 4 CBR OBM HBD1 HBD2 CONECT OBM 2 CBD CAY CONECT CAY 4 OBM CAX HAY1 HAY2 CONECT CAX 4 CAY OBL HAX1 HAX2 CONECT OBL 2 CAX CAW CONECT CAW 4 OBL CAV HAW1 HAW2 CONECT CAV 4 CAW OBK HAV1 HAV2 CONECT OBK 2 CAV CAU CONECT CAU 4 OBK CAT HAU1 HAU2 CONECT CAT 4 CAU OBJ HAT1 HAT2 CONECT OBJ 2 CAT CAS CONECT CAS 4 OBJ CAR HAS1 HAS2 CONECT CAR 4 CAS NBG HAR1 HAR2 CONECT NBG 3 CAR CBT HBG CONECT CBT 3 NBG CAM CBU CONECT CAM 3 CBT CAL HAM CONECT CAL 3 CAM CBS HAL CONECT CBS 3 CAL NBY CAN CONECT NBY 3 CBS OAJ OAE CONECT OAJ 2 NBY HAJ CONECT OAE 2 NBY HAE CONECT CAN 3 CBS CBU HAN CONECT CBU 3 CBT CAN NBZ CONECT NBZ 3 CBU OAK OAF CONECT OAK 2 NBZ HAK CONECT OAF 2 NBZ HAF CONECT HAA 1 OAA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBW 1 CBW CONECT HBI 1 NBI CONECT HAI 1 OAI CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAO 1 CAO CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBG 1 NBG CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAE 1 OAE CONECT HAJ 1 OAJ CONECT HAK 1 OAK CONECT HAF 1 OAF END HET CI9 98 HETNAM CI9 N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO HETNAM 2 CI9 }-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]- HETNAM 3 CI9 1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID FORMUL CI9 C29 H46 N8 O15 RESIDUE CIA 48 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 C13 CONECT N9 3 C8 C5 HN9 CONECT C5 3 C6 N9 C4 CONECT C4 3 C3 C5 H4 CONECT C13 4 C8 N12 C22 H13 CONECT N12 3 C13 C17 C11 CONECT C17 3 N12 O20 C16 CONECT O20 1 C17 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C16 C31 C18 CONECT C31 3 N15 O32 C11 CONECT O32 1 C31 CONECT C11 4 N12 C31 C10 H11 CONECT C10 4 C7 C11 H101 H102 CONECT C18 4 N15 H181 H182 H183 CONECT C22 3 C13 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O30 C24 CONECT O30 2 C25 C29 CONECT C29 4 O30 O28 H291 H292 CONECT O28 2 C29 C24 CONECT C24 3 C25 O28 C23 CONECT C23 3 C22 C24 H23 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 END HET CIA 48 HETSYN CIA TADALAFIL, CIALIS HETNAM CIA 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYD HETNAM 2 CIA RO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE FORMUL CIA C22 H19 N3 O4 RESIDUE CIB 64 CONECT N1 3 CA1 C10 HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C10 3 N1 C25 O28 CONECT C25 4 C10 H251 H252 H253 CONECT O28 1 C10 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 C19 HG31 HG32 CONECT CE3 4 C19 HE31 HE32 HE33 CONECT C19 4 CG3 CE3 H191 H192 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT H3 1 C3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT H191 1 C19 CONECT H192 1 C19 END HET CIB 64 HETSYN CIB CALPAIN IHIBITOR I HETNAM CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENT HETNAM 2 CIB YLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE FORMUL CIB C20 H37 N3 O4 RESIDUE CIC 103 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1P CONECT C1P 4 S1P C1 H11 H12 CONECT C1 4 C1P C2 H111 H123 CONECT C2 4 C1 O2 C3 C4 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O51 1 C5 CONECT O52 2 C5 HO52 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1P CONECT H12 1 C1P CONECT H111 1 C1 CONECT H123 1 C1 CONECT HO2 1 O2 CONECT HO32 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO52 1 O52 END HET CIC 103 HETNAM CIC CITRYL-THIOETHER-COENZYME *A FORMUL CIC C27 H44 N7 O21 P3 S1 RESIDUE CID 39 CONECT C20 3 C18 C21 C22 CONECT C18 4 C20 O16 H181 H182 CONECT O16 2 C18 N11 CONECT N11 2 O16 C10 CONECT C10 3 N11 C2 H10 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 CL26 C25 CONECT CL26 1 C23 CONECT C25 3 C23 CL27 C24 CONECT CL27 1 C25 CONECT C24 3 C25 C22 H24 CONECT C22 3 C20 C24 H22 CONECT N5 3 C9 C2 C11 CONECT C9 3 N5 N4 S14 CONECT N4 2 C9 C1 CONECT C1 3 N4 C2 C3 CONECT C2 3 C10 N5 C1 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C13 H8 CONECT C13 3 C8 C17 H13 CONECT C17 3 C13 CL19 C12 CONECT CL19 1 C17 CONECT C12 3 C17 C7 H12 CONECT C7 3 C3 C12 H7 CONECT C11 3 N5 C15 H11 CONECT S14 2 C9 C15 CONECT C15 3 C11 S14 H15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 END HET CID 39 HETNAM CID 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALD HETNAM 2 CID EHYDE O-(3,4-DICHLOROBENZYL)OXIME FORMUL CID C19 H12 Cl3 N3 O1 S1 RESIDUE CIE 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 S11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT S11 4 C2 OBA OBB N12 CONECT OBA 1 S11 CONECT OBB 1 S11 CONECT N12 3 S11 C13 H12 CONECT C13 3 N12 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 C2' H14 CONECT N1' 2 C2' C6' CONECT C2' 3 N14 N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' CL4' C5' CONECT CL4' 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 N1' C5' O7' CONECT O7' 2 C6' C8' CONECT C8' 4 O7' H8'1 H8'2 H8'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H5' 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET CIE 42 HETSYN CIE CHLORIMURON ETHYL HETNAM CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL] HETNAM 2 CIE AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER FORMUL CIE C15 H15 Cl1 N4 O6 S1 RESIDUE CIG 12 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 N08 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 H05 CONECT C06 3 C05 CL1 N08 CONECT CL1 1 C06 CONECT N08 2 C02 C06 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H03 1 C03 CONECT H05 1 C05 END HET CIG 12 HETNAM CIG 2-AMINO-6-CHLOROPYRAZINE FORMUL CIG C4 H4 Cl1 N3 RESIDUE CIH 35 CONECT CLAE 1 CAS CONECT CAS 3CLAE CAJ CAV CONECT CAJ 3 CAS CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAL HAI CONECT CAL 3 CAI CAV HAL CONECT CAV 3 CAS CAL CAW CONECT CAW 3 CAV CAT CAM CONECT CAT 3 CAW CAN CLAF CONECT CAN 3 CAT CAU HAN CONECT CLAF 1 CAT CONECT CAM 3 CAW CAK HAM CONECT CAK 3 CAM CAU HAK CONECT CAU 3 CAN CAK NAO CONECT NAO 3 CAU CAQ HNAO CONECT CAQ 3 NAO OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAG CAP CONECT CAG 2 CAR NAA CONECT NAA 1 CAG CONECT CAP 3 CAR CAB OAD CONECT CAB 4 CAP HAB HABA HABB CONECT OAD 2 CAP HOAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HNAO 1 NAO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD END HET CIH 35 HETNAM CIH (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybu HETNAM 2 CIH t-2-enamide FORMUL CIH C17 H12 Cl2 N2 O2 RESIDUE CII 47 CONECT O1 1 C8 CONECT C8 3 O1 C9 N3 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N3 3 C8 C7 H3 CONECT C7 4 N3 C15 C6 H7 CONECT C15 4 C7 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C6 3 C7 O2 N2 CONECT O2 1 C6 CONECT N2 3 C6 C5 HA CONECT C5 3 N2 C1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 HB CONECT C4 3 C5 C3 H4 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HA 1 N2 CONECT HB 1 C3 END HET CII 47 HETNAM CII N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cycloh HETNAM 2 CII exanecarboxamide FORMUL CII C17 H25 N3 O2 RESIDUE CIJ 31 CONECT CL 1 CAP CONECT OAA 1 CAR CONECT OAB 1 CAS CONECT OAC 2 CAM HOAC CONECT OAD 2 CAO HOAD CONECT FAE 1 CAN CONECT CAG 3 CAJ CAM HAG CONECT CAH 3 CAI CAN HAH CONECT CAI 3 CAH CAQ HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAP CAQ HAK CONECT CAL 4 CAQ NAV HAL HALA CONECT CAM 3 OAC CAG CAO CONECT CAN 3 FAE CAH CAP CONECT CAO 3 OAD CAM CAU CONECT CAP 3 CL CAK CAN CONECT CAQ 3 CAI CAK CAL CONECT CAR 3 OAA CAT NAV CONECT CAS 3 OAB CAU NAV CONECT CAT 3 CAJ CAR CAU CONECT CAU 3 CAO CAS CAT CONECT NAV 3 CAL CAR CAS CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET CIJ 31 HETNAM CIJ 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole- HETNAM 2 CIJ 1,3(2H)-dione FORMUL CIJ C15 H9 Cl1 F1 N1 O4 RESIDUE CIL 50 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 C6 H2 CONECT C3 4 C1 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 3 C2 N7 O10 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C14 H9 CONECT O10 1 C6 CONECT C11 3 C8 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 S H171 H172 CONECT C18 4 C19 S H181 H182 CONECT C19 4 C18 C20 N21 H19 CONECT C20 3 C19 O22 O23 CONECT O22 2 C20 H22 CONECT O23 1 C20 CONECT N21 3 C19 H211 H122 CONECT S 2 C17 C18 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H211 1 N21 CONECT H122 1 N21 END HET CIL 50 HETNAM CIL CILASTATIN FORMUL CIL C16 H26 N2 O5 S1 RESIDUE CIN 22 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 C2' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O1' O2' CONECT C4' 3 C4 O3' O4' CONECT O1' 1 C3' CONECT O2' 2 C3' HO2 CONECT O3' 1 C4' CONECT O4' 2 C4' HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HO4 1 O4' END HET CIN 22 HETNAM CIN 4-CARBOXYCINNAMIC ACID FORMUL CIN C10 H8 O4 RESIDUE CIO 50 CONECT O25 2 C23 H25 CONECT C23 3 O25 O24 C4 CONECT O24 1 C23 CONECT C4 4 C23 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 C21 C7 CONECT C21 2 C1 N22 CONECT N22 1 C21 CONECT C7 3 C1 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C10 C20 O14 CONECT C20 3 C7 C13 H20 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT H25 1 O25 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET CIO 50 HETSYN CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLO HETSYN 2 CIO HEXANECARBOXYLIC ACID HETNAM CIO CILOMILAST FORMUL CIO C20 H25 N1 O4 RESIDUE CIP 28 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT C7 4 C2 P H71 H72 CONECT O1 2 C1 P CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P 4 C7 O1 O1P O2P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 xxCONECT HOP2 1 O2P END HET CIP 28 HETNAM CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE FORMUL CIP C7 H13 O7 P1 RESIDUE CIQ 84 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CBI CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAD CONECT C5 3 C4 C6 CAE CONECT C6 3 N1 C5 NAX CONECT CAA 4 OAY HAA HAAA HAAB CONECT CAB 4 CBG HAB HABA HABB CONECT CAC 4 CBG HAC HACA HACB CONECT CAD 3 C4 CBB HAD CONECT CAE 3 C5 CBA HAE CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CAF CAM HAG HAGA CONECT CAH 4 CAF CAN HAH HAHA CONECT CAI 4 CAJ CAQ HAI HAIA CONECT CAJ 4 CAI CAR HAJ HAJA CONECT CAK 4 CAL CAS HAK HAKA CONECT CAL 4 CAK OAZ HAL HALA CONECT CAM 4 CAG CBI HAM HAMA CONECT CAN 4 CAH CBI HAN HANA CONECT CAO 4 CAT CBH HAO HAOA CONECT CAP 4 CAU CBH HAP HAPA CONECT CAQ 4 CAI NBJ HAQ HAQA CONECT CAR 4 CAJ NBJ HAR HARA CONECT CAS 4 CAK NBJ HAS HASA CONECT CAT 4 CAO NBK HAT HATA CONECT CAU 4 CAP NBK HAU HAUA CONECT NAX 3 C6 CBH HNAX CONECT OAY 2 CAA CBA CONECT OAZ 2 CAL CBB CONECT CBA 3 CAE OAY CBB CONECT CBB 3 CAD OAZ CBA CONECT CBG 4 CAB CAC NBK HBG CONECT CBH 4 CAO CAP NAX HBH CONECT CBI 4 C2 CAM CAN HBI CONECT NBJ 3 CAQ CAR CAS CONECT NBK 3 CAT CAU CBG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAX 1 NAX CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI END HET CIQ 84 HETNAM CIQ 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4- HETNAM 2 CIQ yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine FORMUL CIQ C30 H47 N5 O2 RESIDUE CIR 25 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 HN81 HN82 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET CIR 25 HETNAM CIR CITRULLINE FORMUL CIR C6 H13 N3 O3 RESIDUE CIS 152 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 O1 C1 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 C N H1 CONECT C 4 C1 O H1A H2A CONECT O 2 C C43 CONECT C43 4 O C44 O6 H43 CONECT C44 4 C43 O3 C45 H44 CONECT O3 2 C44 HO3 CONECT O6 2 C43 C47 CONECT C47 4 O6 C48 C46 H47 CONECT C48 4 C47 O7 H481 H482 CONECT O7 2 C48 HO7 CONECT C46 4 C47 O5 C45 H46 CONECT O5 2 C46 HO5 CONECT C45 4 C44 C46 O4 H45 CONECT O4 2 C45 S CONECT S 4 O4 O10 O9 O8 CONECT O10 2 S H10 CONECT O9 1 S CONECT O8 1 S CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H43 1 C43 CONECT H44 1 C44 CONECT HO3 1 O3 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO7 1 O7 CONECT H46 1 C46 CONECT HO5 1 O5 CONECT H45 1 C45 CONECT H10 1 O10 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET CIS 152 HETSYN CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRA HETSYN 2 CIS NOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFA HETSYN 3 CIS TIDE HETNAM CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GAL HETNAM 2 CIS ACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-EN HETNAM 3 CIS AMIDE FORMUL CIS C48 H91 N1 O11 S1 RESIDUE CIT 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET CIT 21 HETNAM CIT CITRIC ACID FORMUL CIT C6 H8 O7 RESIDUE CIU 34 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 N1 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C1 C5 HC61 HC62 CONECT N1 3 C3 C7 HN1 CONECT C7 3 N1 O2 N2 CONECT O2 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 C13 CONECT I4 1 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 I4 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET CIU 34 HETNAM CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA FORMUL CIU C13 H17 I1 N2 O1 RESIDUE CIW 36 CONECT C1 3 C2 C6 CL24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 O21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT O21 2 C16 C22 CONECT C22 4 O21 O23 H22 H22A CONECT O23 2 C15 C22 CONECT CL24 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 O20 END HET CIW 36 HETNAM CIW 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1, HETNAM 2 CIW 3-benzodioxole-4-carboxylic acid FORMUL CIW C17 H12 Cl1 N1 O5 RESIDUE CIX 77 CONECT C1 3 C2 C6 H38 CONECT C2 3 C1 C3 H39 CONECT C3 3 C2 C4 H40 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H42 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H36 H37 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H35 CONECT C12 4 N11 C17 C13 H25 CONECT C17 3 C12 O18 N19 CONECT O18 1 C17 CONECT C13 4 C12 C14 H26 H27 CONECT C14 4 C13 C15 C16 H28 CONECT C15 4 C14 H32 H33 H34 CONECT C16 4 C14 H29 H30 H31 CONECT N19 3 C17 C20 H24 CONECT C20 4 N19 C25 C21 H14 CONECT C25 3 C20 O26 N27 CONECT O26 1 C25 CONECT C21 4 C20 C22 H15 H16 CONECT C22 4 C21 C23 C24 H17 CONECT C23 4 C22 H21 H22 H23 CONECT C24 4 C22 H18 H19 H20 CONECT C28 4 C29 N27 B33 H10 CONECT C29 4 C28 C30 H8 H9 CONECT C30 4 C29 C31 C32 H4 CONECT C31 4 C30 H1 H2 H3 CONECT C32 4 C30 H5 H6 H7 CONECT N27 3 C25 C28 H13 CONECT B33 3 C28 O34 O35 CONECT O34 2 B33 H12 CONECT O35 2 B33 H11 CONECT H38 1 C1 CONECT H39 1 C2 CONECT H40 1 C3 CONECT H41 1 C4 CONECT H42 1 C5 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H35 1 N11 CONECT H25 1 C12 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 C14 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H24 1 N19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H10 1 C28 CONECT H8 1 C29 CONECT H9 1 C29 CONECT H4 1 C30 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H5 1 C32 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H13 1 N27 CONECT H12 1 O34 CONECT H11 1 O35 END HET CIX 77 HETSYN CIX MG262 HETNAM CIX N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxybo HETNAM 2 CIX ranyl)-3-methylbutyl]-L-leucinamide FORMUL CIX C25 H42 B1 N3 O6 RESIDUE CIY 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 H9 CONECT O9 1 C9 CONECT C3M 4 O3 H3M H3MA H3MB CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M END HET CIY 23 HETSYN CIY Coniferaldehyde HETNAM CIY (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal FORMUL CIY C10 H10 O3 RESIDUE CJB 33 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT C2 3 N1 O2 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET CJB 33 HETSYN CJB 1-D-glucopyranosyl-uracil HETNAM CJB 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione FORMUL CJB C10 H14 N2 O7 RESIDUE CJC 49 CONECT O47 1 C28 CONECT C28 3 O47 C27 N29 CONECT C27 3 C28 N26 H1 CONECT N29 3 C28 C22 H2 CONECT C22 3 N29 C23 C21 CONECT C23 3 C22 N26 N24 CONECT N26 2 C27 C23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C20 H3 CONECT C20 3 C25 C21 S19 CONECT C21 3 C22 C20 H4 CONECT S19 2 C20 C10 CONECT C10 3 S19 N9 N11 CONECT N9 2 C10 C8 CONECT C8 3 N9 N13 C3 CONECT N13 3 C8 C14 C17 CONECT C14 4 N13 C15 H5 H6 CONECT C15 4 C14 C16 H7 H8 CONECT C16 4 C15 N18 C17 H9 CONECT N18 3 C16 H10 H11 CONECT C17 4 N13 C16 H13 H14 CONECT C3 3 C8 C2 C4 CONECT C2 3 C3 N11 N1 CONECT N11 2 C10 C2 CONECT N1 3 C2 C5 H15 CONECT C5 3 N1 C4 C6 CONECT C4 3 C3 C5 CL1 CONECT CL1 1 C4 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 H18 H19 H20 CONECT H1 1 C27 CONECT H2 1 N29 CONECT H3 1 C25 CONECT H4 1 C21 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 N18 CONECT H11 1 N18 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 N1 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C7 END HET CJC 49 HETNAM CJC 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H HETNAM 2 CJC -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyr HETNAM 3 CJC azin-2(1H)-one FORMUL CJC C19 H19 Cl1 N8 O1 S1 RESIDUE CJH 42 CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAO 4 CAA OAQ HAO HAOA CONECT OAQ 2 CAO CAV CONECT CAV 3 OAQ CAN CAH CONECT CAN 3 CAV CAX HAN CONECT CAH 3 CAV CAG HAH CONECT CAG 3 CAH CAK HAG CONECT CAK 3 CAG CAX HAK CONECT CAX 3 CAN CAK CAW CONECT CAW 3 CAX CAM CAL CONECT CAM 3 CAW CAJ HAM CONECT CAJ 3 CAM CAU HAJ CONECT CAL 3 CAW CAI HAL CONECT CAI 3 CAL CAU HAI CONECT CAU 3 CAJ CAI NAP CONECT NAP 3 CAU CAS HNAP CONECT CAS 3 NAP OAD CAT CONECT OAD 1 CAS CONECT CAT 3 CAS CAF CAR CONECT CAF 2 CAT NAC CONECT NAC 1 CAF CONECT CAR 3 CAT CAB OAE CONECT CAB 4 CAR HAB HABA HABB CONECT OAE 2 CAR HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HNAP 1 NAP CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE END HET CJH 42 HETNAM CJH (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2- HETNAM 2 CJH enamide FORMUL CJH C19 H18 N2 O3 RESIDUE CJO 44 CONECT N1 3 CA1 HN1 HN1A CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG1 HG1A HG1B CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 N2 N3 HC1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 OXT O3 CONECT OXT 2 C3 HOXT CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT O3 1 C3 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HOG1 1 OG1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HOXT 1 OXT CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HC1 1 C1 CONECT HN2 1 N2 END HET CJO 44 HETNAM CJO [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydro HETNAM 2 CJO xybenzyl)-5-oxoimidazolidin-1-yl]acetic acid FORMUL CJO C15 H21 N3 O5 RESIDUE CJZ 28 CONECT OAA 2 CAM HOAA CONECT OAB 1 CAM CONECT OAC 2 CAQ HOAC CONECT CLAD 1 CAO CONECT CLAE 1 CAP CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAN CAO HAJ CONECT CAK 3 CAN CAP HAK CONECT NAL 3 CAN CAR HNAL CONECT CAM 3 OAA OAB CAS CONECT CAN 3 CAJ CAK NAL CONECT CAO 3CLAD CAJ CAQ CONECT CAP 3CLAE CAK CAQ CONECT CAQ 3 OAC CAO CAP CONECT CAR 3 CAH NAL CAS CONECT CAS 3 CAI CAM CAR CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAL 1 NAL END HET CJZ 28 HETNAM CJZ 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid FORMUL CJZ C13 H9 Cl2 N1 O3 RESIDUE CK1 19 CONECT CL7A 1 C3A CONECT C3A 3CL7A C4A S2A CONECT C4A 3 C3A C5A H4A CONECT S2A 2 C3A C1A CONECT C1A 3 S2A CL6A C5A CONECT CL6A 1 C1A CONECT C5A 3 C4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 HN71 HN72 CONECT H4A 1 C4A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET CK1 19 HETSYN CK1 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE HETNAM CK1 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE FORMUL CK1 C8 H5 Cl2 N3 S1 RESIDUE CK2 24 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT C3A 3 C7A S4A N2A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 HN71 HN72 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET CK2 24 HETSYN CK2 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE HETNAM CK2 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE FORMUL CK2 C9 H10 N4 S1 RESIDUE CK3 28 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT C3A 3 C7A S4A N2A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 O10 CONECT O10 2 N9 H10 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 O10 END HET CK3 28 HETNAM CK3 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'- HETNAM 2 CK3 HYDROXYIMIDOFORMAMIDE FORMUL CK3 C10 H11 N5 O1 S1 RESIDUE CK4 37 CONECT F8B 1 C7B CONECT C7B 4 F8B F1B F9B C4B CONECT F1B 1 C7B CONECT F9B 1 C7B CONECT C4B 3 C7B C5B C3B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C1B H6B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C6B C2B N7 CONECT N7 3 C1B C2 HN7 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 C5A CONECT C5A 3 C4 S4A C1A CONECT S4A 2 C5A C3A CONECT C1A 3 C5A C6A N2A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT N2A 2 C1A C3A CONECT C3A 3 S4A N2A C7A CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A END HET CK4 37 HETSYN CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLU HETSYN 2 CK4 OROMETHYL-PHENYL)-AMINE HETNAM CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL HETNAM 2 CK4 )PHENYL]PYRIMIDIN-2-AMINE FORMUL CK4 C16 H13 F3 N4 S1 RESIDUE CK5 35 CONECT O7B 2 C3B H7B CONECT C3B 3 O7B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C2B C6B N7 CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C3B C5B H4B CONECT N7 3 C1B C2 HN7 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C5A CONECT C5 3 C6 C4 H5 CONECT C5A 3 C4 C1A S4A CONECT C1A 3 C5A C6A N2A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C5A C3A CONECT C3A 3 S4A N2A C7A CONECT N2A 2 C1A C3A CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT H7B 1 O7B CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A END HET CK5 35 HETNAM CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-P HETNAM 2 CK5 HENOL FORMUL CK5 C15 H14 N4 O1 S1 RESIDUE CK6 37 CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C1A 3 C6A N2A C5A CONECT N2A 2 C1A C3A CONECT C3A 3 N2A N7A S4A CONECT N7A 3 C3A C8A H7A CONECT C8A 4 N7A H8A1 H8A2 H8A3 CONECT C5A 3 C1A S4A C4 CONECT S4A 2 C3A C5A CONECT C4 3 C5A C5 N3 CONECT C5 3 C4 C6 H5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N7 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C3B C5B O7B CONECT O7B 2 C4B H7B CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A 1 N7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H7B 1 O7B END HET CK6 37 HETNAM CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2- HETNAM 2 CK6 YLAMINO]-PHENOL FORMUL CK6 C15 H15 N5 O1 S1 RESIDUE CK7 35 CONECT N7A 3 C3A H7A1 H7A2 CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C3A C5A CONECT C5A 3 C1A S4A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B N7B C4B CONECT N7B 3 C3B O8B O9B CONECT O8B 1 N7B CONECT O9B 1 N7B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B H5B CONECT H7A1 1 N7A CONECT H7A2 1 N7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B END HET CK7 35 HETNAM CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-N HETNAM 2 CK7 ITRO-PHENYL)-AMINE FORMUL CK7 C14 H12 N6 O2 S1 RESIDUE CK8 42 CONECT C6 3 N1 C5 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C5A CONECT C5 3 C6 C4 H5 CONECT C5A 3 C4 C1A S4A CONECT C1A 3 C5A N2A C6A CONECT N2A 2 C1A C3A CONECT C3A 3 N2A S4A C7A CONECT S4A 2 C5A C3A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B N7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N7B 3 C4B C8B C9B CONECT C8B 4 N7B H8B1 H8B2 H8B3 CONECT C9B 4 N7B H9B1 H9B2 H9B3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HN7 1 N7 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B END HET CK8 42 HETNAM CK8 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'- HETNAM 2 CK8 DIMETHYL-BENZENE-1,4-DIAMINE FORMUL CK8 C17 H19 N5 S1 RESIDUE CK9 53 CONECT O27 2 C24 H27 CONECT C24 3 O27 C23 C19 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C4 H17 CONECT C4 3 N17 C5 N1 CONECT C5 3 C4 N9 C6 CONECT N9 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N7 N3 CONECT N7 3 C8 C6 C10 CONECT C10 4 N7 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT N3 2 C6 C2 CONECT C2 3 N3 N1 N13 CONECT N1 2 C4 C2 CONECT N13 3 C2 C14 H13 CONECT C14 4 N13 C25 C15 H14 CONECT C25 4 C14 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 H16 CONECT H27 1 O27 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 N17 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 O16 END HET CK9 53 HETSYN CK9 OLOMOUCINE II HETNAM CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPY HETNAM 2 CK9 L-9H-PURIN-6-YL)AMINO]METHYL}PHENOL FORMUL CK9 C19 H26 N6 O2 RESIDUE CKB 36 CONECT C2 3 N1 N3 O2 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N1 H6 CONECT C7 4 C5 H7 H7A H7B CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 HN3 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O2 1 C2 CONECT O4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' END HET CKB 36 HETSYN CKB 1-D-glucopyranosyl-thymine HETNAM CKB 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-d HETNAM 2 CKB ione FORMUL CKB C11 H16 N2 O7 RESIDUE CKE 65 CONECT C11 3 C12 C07 N08 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N19 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT C24 4 N19 C23 H241 H242 CONECT C27 4 C25 C29 H271 H272 CONECT C30 4 C28 C29 H301 H302 CONECT C31 4 N22 H311 H312 H313 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 N08 CONECT N05 2 C04 C06 CONECT C06 3 N01 N05 C09 CONECT C07 3 C11 C03 H07 CONECT N08 3 C11 C04 C25 CONECT N10 3 C09 H101 H102 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C16 C20 C24 CONECT N22 3 C21 C31 C23 CONECT C23 4 C24 N22 H231 H232 CONECT C25 4 C27 N08 C26 H25 CONECT C26 4 C25 C28 H261 H262 CONECT C28 4 C30 C26 H281 H282 CONECT C29 4 C27 C30 H291 H292 CONECT C09 4 C06 N10 H091 H092 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H02 1 C02 CONECT H07 1 C07 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H091 1 C09 CONECT H092 1 C09 END HET CKE 65 HETNAM CKE 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H HETNAM 2 CKE -pyrrolo[2,3-d]pyrimidin-2-yl}methanamine FORMUL CKE C25 H34 N6 RESIDUE CKG 55 CONECT O9 1 C8 CONECT C8 3 O9 N24 C5 CONECT N24 3 C8 H241 H242 CONECT C5 3 C8 C4 N6 CONECT C4 3 C5 C2 C3 CONECT C2 4 C4 C1 H21C H22C CONECT N6 2 C5 N7 CONECT N7 3 N6 C17 C3 CONECT C17 4 N7 C25 H171 H172 CONECT C25 4 C17 C30 C26 H25 CONECT C30 4 C25 C29 H301 H302 CONECT C29 4 C30 N28 H291 H292 CONECT N28 3 C29 C27 H28 CONECT C27 4 N28 C26 H271 H272 CONECT C26 4 C25 C27 H261 H262 CONECT C3 3 C4 N7 C11 CONECT C11 3 C3 N18 C10 CONECT N18 2 C11 C12 CONECT C12 3 N18 N13 N15 CONECT N13 2 C12 C14 CONECT C14 3 N13 C10 H14 CONECT C10 3 C11 C14 C1 CONECT C1 4 C2 C10 H11C H12C CONECT N15 2 C12 C16 CONECT C16 3 N15 C23 C19 CONECT C23 3 C16 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C16 C20 H19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H28 1 N28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 END HET CKG 55 HETNAM CKG 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YL HETNAM 2 CKG METHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CAR HETNAM 3 CKG BOXAMIDE FORMUL CKG C22 H25 N7 O1 RESIDUE CKH 39 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 3 CAQ NAO CAD CONECT NAO 3 CAP CAN H4 CONECT CAN 3 NAO CAM CAC CONECT CAM 3 CAN CAL H5 CONECT CAL 3 CAM CAA H6 CONECT CAA 3 CAL CAB H7 CONECT CAB 3 CAA CAC H8 CONECT CAC 3 CAN CAB CAD CONECT CAD 3 CAP CAC CAE CONECT CAE 4 CAD CAF H9 H10 CONECT CAF 4 CAE NAG H11 H12 CONECT NAG 3 CAF CAH H13 CONECT CAH 3 NAG OAR CAI CONECT OAR 1 CAH CONECT CAI 3 CAH CAJ CAS CONECT CAJ 3 CAI CAK H14 CONECT CAK 3 CAJ CAU H15 CONECT CAU 3 CAK CAT H16 CONECT CAT 3 CAU CAS H17 CONECT CAS 3 CAI CAT FAV CONECT FAV 1 CAS CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 NAO CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 NAG CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAU CONECT H17 1 CAT END HET CKH 39 HETNAM CKH 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide FORMUL CKH C18 H17 F1 N2 O1 RESIDUE CKI 30 CONECT C1 3 N2 C9 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 CL5 C6 C10 CONECT CL5 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT S 4 C8 O1S O2S N1' CONECT O1S 1 S CONECT O2S 1 S CONECT N1' 3 S C1' HN1 CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C2' HN21 HN22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' END HET CKI 30 HETNAM CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE FORMUL CKI C11 H12 Cl1 N3 O2 S1 RESIDUE CKJ 58 CONECT C 3 C06 C10 H CONECT F 1 C09 CONECT N 2 N02 C31 CONECT C01 4 C32 C33 C35 H01 CONECT N01 3 C02 C25 HN01 CONECT C02 4 N01 C03 H02 H02A CONECT N02 3 N C28 C32 CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 H05 H05A H05B CONECT C06 3 C C07 C31 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 F C08 C10 CONECT C10 3 C C09 H10 CONECT C23 3 N24 C27 H23 CONECT N24 2 C23 C25 CONECT C25 3 N01 N24 N26 CONECT N26 2 C25 C28 CONECT C27 3 C23 C28 C31 CONECT C28 3 N02 N26 C27 CONECT C31 3 N C06 C27 CONECT C32 4 C01 N02 H32 H32A CONECT C33 4 C01 C38 H33 H33A CONECT C35 4 C01 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 N39 H37 CONECT C38 4 C33 C37 H38 H38A CONECT N39 3 C37 HN39 HN3A CONECT H 1 C CONECT H01 1 C01 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H23 1 C23 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT HN3A 1 N39 END HET CKJ 58 HETNAM CKJ 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluoro HETNAM 2 CKJ phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine FORMUL CKJ C22 H29 F1 N6 RESIDUE CKK 66 CONECT N14 3 C15 C12 HN14 CONECT C17 3 C16 C21 F18 CONECT C16 3 C17 C15 H16 CONECT C15 3 N14 C16 C19 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C17 C20 O22 CONECT C23 3 C27 O22 N24 CONECT C12 3 N14 N11 O13 CONECT C27 3 C23 N28 C31 CONECT C33 4 N34 C38 H33 H33A CONECT F1 1 C2 CONECT C2 3 F1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C12 C9 HN11 CONECT O13 1 C12 CONECT F18 1 C17 CONECT O22 2 C21 C23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 N28 CONECT N28 3 C27 N26 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C27 C30 C32 CONECT C32 4 C31 N34 H32 H32A CONECT N34 3 C33 C32 C35 CONECT C35 4 N34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 N39 H37 CONECT C38 4 C33 C37 H38 H38A CONECT N39 3 C37 HN39 HN3A CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN11 1 N11 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT HN3A 1 N39 END HET CKK 66 HETNAM CKK N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f] HETNAM 2 CKK [1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4 HETNAM 3 CKK -fluorophenyl)acetamide FORMUL CKK C27 H27 F2 N7 O3 RESIDUE CKP 28 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT O2 2 C5 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O2 C4 O5 C6 CONECT O5 2 C2 C5 CONECT C6 3 C5 O6B O6A CONECT O6B 2 C6 H6B CONECT O6A 1 C6 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6B 1 O6B END HET CKP 28 HETSYN CKP 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM HETNAM CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHY HETNAM 2 CKP L]TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL CKP C6 H11 O10 P1 RESIDUE CKR 43 CONECT N2 2 C3 C1 CONECT C3 3 N2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 O1 N7 CONECT O1 1 C6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N22 N9 CONECT N22 3 C8 HN22 HN2A CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C3 C11 N13 CONECT N13 3 C12 C1 HN13 CONECT C1 3 N2 N13 N14 CONECT N14 3 C1 C2 HN14 CONECT C2 4 N14 C7 H2 H2A CONECT C7 4 C2 H7 H7A N71 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN14 1 N14 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT N71 3 C7 C121 C15 CONECT C121 4 N71 C13 H13 H14 CONECT C13 4C121 O2 H15 H16 CONECT O2 2 C13 C14 CONECT C14 4 O2 C15 H17 H18 CONECT C15 4 N71 C14 H19 H20 CONECT H13 1C121 CONECT H14 1C121 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 END HET CKR 43 HETSYN CKR 6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihy HETSYN 2 CKR dro-1H-imidazo[4,5-G]quinazolin HETNAM CKR 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H HETNAM 2 CKR -imidazo[4,5-g]quinazolin-8-one FORMUL CKR C15 H19 N7 O2 RESIDUE CL 1 END HET CL 1 HETNAM CL CHLORIDE ION FORMUL CL Cl1 1- RESIDUE CL1 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CL1 137 HETNAM CL1 ALPHA CHLOROPHYLL A FORMUL CL1 C55 H72 Mg1 N4 O5 2+ RESIDUE CL2 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CL2 137 HETNAM CL2 BETA CHLOROPHYLL A FORMUL CL2 C55 H72 Mg1 N4 O5 2+ RESIDUE CL3 43 CONECT O32 1 C27 CONECT N1 2 N2 C6 CONECT N2 3 N1 C3 C7 CONECT C3 3 N2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C10 CONECT C7 3 N2 N8 C11 CONECT N8 2 C7 N9 CONECT N9 2 C3 N8 CONECT C10 3 C6 C17 C21 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 H21 CONECT N22 3 C13 C23 C27 CONECT C23 4 N22 H231 H232 H233 CONECT C27 3 O32 N22 C28 CONECT C28 4 C27 H281 H282 H283 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET CL3 43 HETNAM CL3 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN- HETNAM 2 CL3 3-YL)PHENYL]ACETAMIDE FORMUL CL3 C20 H17 N5 O1 RESIDUE CL4 53 CONECT C1 3 C2 C4 HC1 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C30 HN3 CONECT C4 3 C1 C5 HC4 CONECT C5 4 C4 O6 C7 HC5 CONECT O6 2 C5 C11 CONECT C7 4 C5 O8 C9 HC7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 O10 C11 HC9 CONECT O10 2 C9 H10 CONECT C11 4 O6 C9 N12 H11 CONECT N12 3 C11 C13 C21 CONECT C13 3 N12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C21 CONECT C16 3 C15 N17 N18 CONECT N17 3 C16 H171 H172 CONECT N18 2 C16 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N12 C15 N20 CONECT C22 3 C23 C27 O29 CONECT C23 3 C22 C24 O28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 C30 CONECT O28 2 C23 H28 CONECT O29 2 C22 H29 CONECT C30 3 N3 C27 O31 CONECT O31 1 C30 CONECT N32 3 C25 O33 O34 CONECT O33 1 N32 CONECT O34 1 N32 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN3 1 N3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HO8 1 O8 CONECT HC9 1 C9 CONECT H10 1 O10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H29 1 O29 END HET CL4 53 HETNAM CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-F HETNAM 2 CL4 URAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE FORMUL CL4 C19 H19 N7 O8 RESIDUE CL5 18 CONECT C7 3 C6 O8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT O8 1 C7 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C12 H31 H32 CONECT C12 3 C3 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO14 1 O14 END HET CL5 18 HETSYN CL5 FRAGMENT OF CLAVULANIC ACID HETNAM CL5 N-(3-OXOPROPYL)GLYCINE FORMUL CL5 C5 H9 N1 O3 RESIDUE CL6 42 CONECT CLAY 1 CAX CONECT CAX 3CLAY CAV CAW CONECT CAV 3 CAX CAT HAV CONECT CAT 3 CAV CAS HAT CONECT CAS 3 CAT CAU HAS CONECT CAU 3 CAS CAW HAU CONECT CAW 3 CAX CAU CAR CONECT CAR 4 CAW CAC NAO CAL CONECT CAC 3 CAR CAE CAA CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAE CAD HAF CONECT CAD 3 CAF CAB HAD CONECT CAB 3 CAD CAA HAB CONECT CAA 3 CAC CAB HAA CONECT NAO 3 CAR CAM CAP CONECT CAM 3 NAO NAN HAM CONECT NAN 2 CAM CAQ CONECT CAQ 3 NAN CAP HAQ CONECT CAP 3 NAO CAQ HAP CONECT CAL 3 CAR CAK CAJ CONECT CAK 3 CAL CAI HAK CONECT CAI 3 CAK CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAJ HAH CONECT CAJ 3 CAL CAH HAJ CONECT HAV 1 CAV CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET CL6 42 HETSYN CL6 CLOTRIMAZOLE HETNAM CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE FORMUL CL6 C22 H17 Cl1 N2 RESIDUE CL7 135 CONECT O1A 1 CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H11C H12C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C5 4 C3 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C14 4 C13 H141 H142 H143 CONECT C9 4 C8 H91C H92C H93C CONECT C4 4 C3 H41C H42C H43C CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT C2A 4 CAA C1A C3A H2A CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A CBD C4D CONECT CBD 4 CHA CGD CAD HBD CONECT CGD 3 CBD O2D O1D CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT O1D 1 CGD CONECT C3A 4 C2A CMA C4A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A MG CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB NB C2B CONECT NB 3 C1B MG C4B CONECT MG 4 NA NB ND NC CONECT ND 3 MG C4D C1D CONECT C4D 3 CHA ND C3D CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B OBB HAB CONECT OBB 1 CAB CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC NC C2C CONECT NC 3 MG C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HHC 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAB 1 CAB END HET CL7 135 HETNAM CL7 CHLOROPHYLL D FORMUL CL7 C54 H70 Mg1 N4 O6 RESIDUE CL8 43 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41C H42C CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O4 2 C4 C12 CONECT O15 1 C15 CONECT C15 3 O15 O16 C14 CONECT O16 2 C15 H16 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 3 O4 C13 O12 CONECT O12 1 C12 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H16 1 O16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 END HET CL8 43 HETNAM CL8 CHLORAMPHENICOL SUCCINATE FORMUL CL8 C15 H16 Cl2 N2 O8 RESIDUE CL9 31 CONECT C2 3 CL N3 N1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N6 N1 CONECT C8 3 N9 N7 H8 CONECT CL 1 C2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C2 C6 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET CL9 31 HETNAM CL9 2-chloro-2'-deoxyadenosine FORMUL CL9 C10 H12 Cl1 N5 O3 RESIDUE CLA 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CLA 137 HETNAM CLA CHLOROPHYLL A FORMUL CLA C55 H72 Mg1 N4 O5 2+ RESIDUE CLB 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 HB2 HB3 CONECT OB3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N9 3 C8 C10 HN9 CONECT C8 4 N9 C7 B H8 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 CL4 CONECT CL4 1 C4 CONECT OB1 2 B HOB1 CONECT OB2 2 B HOB2 CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HOB1 1 OB1 CONECT HOB2 1 OB2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CLB 42 HETNAM CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE FORMUL CLB C13 H19 B1 Cl1 N2 O6 1- RESIDUE CLC 32 CONECT O1 1 C11 CONECT O2 2 C21 HA CONECT N2 3 C11 C22 H2 CONECT O4 2 C50 H4 CONECT C11 3 O1 N2 C12 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 O2 C22 H211 H212 CONECT C50 4 O4 C22 C1 H50 CONECT C22 4 N2 C21 C50 H22 CONECT C1 3 C50 C2 C6 CONECT C2 3 C1 C3 HB CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 O5 O6 CONECT O5 1 N4 CONECT O6 1 N4 CONECT HA 1 O2 CONECT H2 1 N2 CONECT H4 1 O4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H50 1 C50 CONECT H22 1 C22 CONECT HB 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET CLC 32 HETNAM CLC N-ACETYL-P-NITROPHENYLSERINOL FORMUL CLC C11 H14 N2 O5 RESIDUE CLD 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 HB2 HB3 CONECT OB3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N9 3 C8 C10 HN9 CONECT C8 4 N9 C7 B H8 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 CL4 CONECT CL4 1 C4 CONECT OB1 2 B HOB1 CONECT OB2 2 B HOB2 CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HOB1 1 OB1 CONECT HOB2 1 OB2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CLD 42 HETNAM CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE FORMUL CLD C13 H19 B1 Cl1 N2 O6 1- RESIDUE CLE 23 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C HN21 HN22 CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CLE 23 HETNAM CLE LEUCINE AMIDE FORMUL CLE C6 H14 N2 O1 RESIDUE CLF 15 CONECT FE1 3 S1 S2A S3A CONECT FE2 3 S1 S2A S4A CONECT FE3 3 S2A S4A S3A CONECT FE4 3 S1 S4A S3A CONECT S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 CONECT FE5 3 S1 S2B S4B CONECT FE6 3 S1 S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1 S3B S4B CONECT S2B 3 FE5 FE6 FE7 CONECT S3B 3 FE6 FE7 FE8 CONECT S4B 3 FE5 FE7 FE8 END HET CLF 15 HETNAM CLF FE(8)-S(7) CLUSTER FORMUL CLF Fe8 S7 RESIDUE CLG 39 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ HI1 HI2 CONECT NJ 3 CI CK HNJ CONECT CK 3 NJ OL CL CONECT OL 1 CK CONECT C 3 CA O OXT CONECT O 1 C CONECT CL 4 CK OM HL1 HL2 CONECT OM 2 CL NM CONECT NM 3 OM HNM1 HNM2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNJ 1 NJ CONECT HL1 1 CL CONECT HL2 1 CL CONECT HNM1 1 NM CONECT HNM2 1 NM CONECT HXT 1 OXT END HET CLG 39 HETNAM CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXA HETNAM 2 CLG NOIC ACID FORMUL CLG C10 H20 N4 O5 RESIDUE CLH 35 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ HI1 HI2 CONECT NJ 3 CI CK HNJ CONECT CK 3 NJ OL CL CONECT OL 1 CK CONECT C 3 CA O OXT CONECT O 1 C CONECT CL 3 CK OM HL CONECT OM 1 CL CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNJ 1 NJ CONECT HL 1 CL CONECT HXT 1 OXT END HET CLH 35 HETNAM CLH 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC HETNAM 2 CLH ACID FORMUL CLH C10 H17 N3 O5 RESIDUE CLI 28 CONECT O19 2 C16 H19 CONECT C16 3 O19 O18 C12 CONECT O18 1 C16 CONECT C12 4 C16 C6 H121 H122 CONECT C6 4 C12 C2 H61 H62 CONECT C2 3 C6 C1 C5 CONECT C1 3 C2 C3 C4 CONECT C5 3 C2 C11 N7 CONECT C11 3 C5 O14 O15 CONECT O14 2 C11 H14 CONECT O15 1 C11 CONECT N7 3 C5 C3 HN7 CONECT C3 3 C1 N7 C8 CONECT C8 3 C3 C13 HC8 CONECT C13 3 C8 CL17 C9 CONECT CL17 1 C13 CONECT C9 3 C13 C4 HC9 CONECT C4 3 C1 C9 CL10 CONECT CL10 1 C4 CONECT H19 1 O19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H14 1 O14 CONECT HN7 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET CLI 28 HETSYN CLI MDL-29951 HETNAM CLI 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC HETNAM 2 CLI ACID FORMUL CLI C12 H9 Cl2 N1 O4 RESIDUE CLJ 132 CONECT C1 3 O1 C2 C6 CONECT I1 1 C19 CONECT N1 3 C2 C7 HN1 CONECT O1 1 C1 CONECT S1 2 S2 C17 CONECT C2 3 C1 N1 C3 CONECT N2 3 O12 C35 HN2 CONECT O2 1 C7 CONECT S2 2 S1 S3 CONECT C3 3 C2 C4 C15 CONECT O3 2 C7 C8 CONECT S3 2 S2 C18 CONECT C4 3 C3 C5 C16 CONECT O4 2 C5 HO4 CONECT S4 2 C27 C29 CONECT C5 4 C4 O4 C6 C9 CONECT O5 2 C15 C37 CONECT C6 4 C1 C5 H6 H6A CONECT O6 2 C20 C41 CONECT C7 3 N1 O2 O3 CONECT O7 2 C21 C25 CONECT C8 4 O3 H8 H8A H8B CONECT O8 2 C22 C26 CONECT C9 2 C5 C10 CONECT O9 1 C27 CONECT C10 2 C9 C11 CONECT O10 2 C30 C31 CONECT C11 3 C10 C12 H11 CONECT O11 2 C33 HO11 CONECT C12 3 C11 C13 H12 CONECT O12 2 N2 C31 CONECT C13 2 C12 C14 CONECT O13 2 C36 C37 CONECT C14 2 C13 C15 CONECT O14 2 C38 HO14 CONECT C15 4 C3 O5 C14 H15 CONECT O15 2 C39 HO15 CONECT C16 3 C4 C17 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S3 H18 H18A H18B CONECT C19 3 I1 C20 C24 CONECT C20 3 O6 C19 C21 CONECT C21 3 O7 C20 C22 CONECT C22 3 O8 C21 C23 CONECT C23 3 C22 C24 C27 CONECT C24 3 C19 C23 C28 CONECT C25 4 O7 H25 H25A H25B CONECT C26 4 O8 H26 H26A H26B CONECT C27 3 S4 O9 C23 CONECT C28 4 C24 H28 H28A H28B CONECT C29 4 S4 C30 C33 H29 CONECT C30 4 O10 C29 C34 H30 CONECT C31 4 O10 O12 C32 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 O11 C29 C32 H33 CONECT C34 4 C30 H34 H34A H34B CONECT C35 4 N2 C36 C39 H35 CONECT C36 4 O13 C35 C40 H36 CONECT C37 4 O5 O13 C38 H37 CONECT C38 4 O14 C37 C39 H38 CONECT C39 4 O15 C35 C38 H39 CONECT C40 4 C36 H40 H40A H40B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT C41 4 O6 O16 C42 H47 CONECT O16 2 C41 C44 CONECT C42 4 C41 C43 O17 H48 CONECT C43 4 C42 C45 O19 H49 CONECT C44 4 O16 C45 C47 H50 CONECT C45 4 C43 C44 O18 H51 CONECT O17 2 C42 H52 CONECT O18 2 C45 H53 CONECT O19 2 C43 C46 CONECT C46 4 O19 H54 H55 H56 CONECT H47 1 C41 CONECT H48 1 C42 CONECT H49 1 C43 CONECT C47 4 C44 H57 H58 H59 CONECT H50 1 C44 CONECT H51 1 C45 CONECT H52 1 O17 CONECT H53 1 O18 CONECT H54 1 C46 CONECT H55 1 C46 CONECT H56 1 C46 CONECT H57 1 C47 CONECT H58 1 C47 CONECT H59 1 C47 END HET CLJ 132 HETSYN CLJ S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[ HETSYN 2 CLJ [(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13- HETSYN 3 CLJ (2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo HETSYN 4 CLJ [7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-ox HETSYN 5 CLJ an-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S, HETSYN 6 CLJ 3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl HETSYN 7 CLJ ]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate HETNAM CLJ Calicheamicin alpha3I FORMUL CLJ C47 H59 I1 N2 O19 S4 RESIDUE CLK 32 CONECT C1 4CL1A CL1B C2 H1 CONECT CL1A 1 C1 CONECT CL1B 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 H9N1 H9N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 O4 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 END HET CLK 32 HETNAM CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL FORMUL CLK C11 H14 Cl2 N2 O3 RESIDUE CLL 123 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 3 C29 O1 O2 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT O1 1 C28 CONECT O2 2 C3 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET CLL 123 HETNAM CLL CHOLESTERYL LINOLEATE FORMUL CLL C45 H76 O2 RESIDUE CLM 32 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 END HET CLM 32 HETNAM CLM CHLORAMPHENICOL FORMUL CLM C11 H12 Cl2 N2 O5 RESIDUE CLN 76 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC S CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC S HBC CONECT S 2 C2C CBC CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CLN 76 HETNAM CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX FORMUL CLN C34 H32 Fe1 N4 O4 S1 RESIDUE CLO 1 END HET CLO 1 HETNAM CLO CHLORO GROUP FORMUL CLO Cl1 RESIDUE CLP 16 CONECT FE1 3 S1A S2A S3A CONECT FE2 3 S1A S2A S4A CONECT FE3 3 S2A S4A S3A CONECT FE4 3 S1A S4A S3A CONECT S1A 4 FE1 FE2 FE4 S1B CONECT S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 CONECT FE5 3 S1B S2B S4B CONECT FE6 3 S1B S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1B S3B S4B CONECT S1B 4 S1A FE5 FE6 FE8 CONECT S2B 3 FE5 FE6 FE7 CONECT S3B 3 FE6 FE7 FE8 CONECT S4B 3 FE5 FE7 FE8 END HET CLP 16 HETNAM CLP FE-S CLUSTER FORMUL CLP Fe8 S8 RESIDUE CLQ 48 CONECT CL 1 C7 CONECT N1 2 C1 C9 CONECT C1 3 N1 C2 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 CL C6 C8 CONECT C8 3 C7 C9 H81 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 HN21 CONECT C10 4 N2 C11 C18 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N3 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C10 H181 H182 H183 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT HN21 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CLQ 48 HETSYN CLQ CHLOROQUINE HETNAM CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-D HETNAM 2 CLQ IAMINE FORMUL CLQ C18 H26 Cl1 N3 RESIDUE CLR 74 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C3 H1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H1 1 O1 END HET CLR 74 HETNAM CLR CHOLESTEROL FORMUL CLR C27 H46 O1 RESIDUE CLS 42 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O20 H3'1 H3'2 CONECT O20 2 C3' C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO4 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CLS 42 HETSYN CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5 HETSYN 2 CLS -THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM CLS CEPHALOTHIN FORMUL CLS C16 H16 N2 O6 S2 RESIDUE CLT 24 CONECT CA 4 CB1 CB2 HA1 HA2 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 END HET CLT 24 HETSYN CLT GAMMA-PHENYL-BUTYRIC ACID HETNAM CLT 4-PHENYL-BUTANOIC ACID FORMUL CLT C10 H12 O2 RESIDUE CLU 23 CONECT CL1 1 CAL CONECT CAM 3 CAE CAN CL2 CONECT CAE 3 CAM CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAL HAD CONECT CAN 3 CAM CAL NAJ CONECT CAL 3 CL1 CAD CAN CONECT CL2 1 CAM CONECT NAJ 2 CAN CAK CONECT CAK 3 NAJ NAI NAH CONECT NAI 3 CAK CAG HNAI CONECT CAG 4 NAI CAF HAG1 HAG2 CONECT CAF 4 CAG NAH HAF1 HAF2 CONECT NAH 3 CAK CAF HNAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAI 1 NAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HNAH 1 NAH END HET CLU 23 HETSYN CLU CLONIDINE HETNAM CLU 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE FORMUL CLU C9 H9 Cl2 N3 RESIDUE CLV 24 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 4 CA1 N2 N3 H1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 HA2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H1 1 C1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CLV 24 HETSYN CLV CHROMOPHORE (ALA-PHE-GLY) HETNAM CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZ HETNAM 2 CLV OL-1-YL}ACETIC ACID FORMUL CLV C7 H11 N3 O3 RESIDUE CLW 15 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 CL1 CONECT CL1 1 C6 CONECT O1 2 C3 C7 CONECT C7 3 O1 N1 O2 CONECT N1 3 C4 C7 HN11 CONECT O2 1 C7 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT HN11 1 N1 END HET CLW 15 HETSYN CLW 5-CHLORO-2-BENZOXAZOLONE HETNAM CLW CHLORZOXAZONE FORMUL CLW C7 H4 Cl1 N1 O2 RESIDUE CLX 7 CONECT C1 4 C CL1 CL2 CL3 CONECT C 3 C1 O H CONECT O 1 C CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT CL3 1 C1 CONECT H 1 C END HET CLX 7 HETNAM CLX TRI-CHLORO-ACETALDEHYDE FORMUL CLX C2 H1 Cl3 O1 RESIDUE CLY 60 CONECT O4 2 C1 HO4 CONECT C1 4 O4 C2 C5 H1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C7 H4 CONECT O5 2 C4 C5 CONECT C5 4 C1 O5 S1 H5 CONECT O6 2 C2 HO6 CONECT O7 2 C3 HO7 CONECT S1 2 C5 C6 CONECT C6 4 S1 H61 H62 H63 CONECT C7 4 C4 C8 N1 H7 CONECT C8 4 C7 C9 CL1 H8 CONECT C9 4 C8 H91 H92 H93 CONECT CL1 1 C8 CONECT N1 3 C7 C10 HN1 CONECT C10 3 N1 O8 C11 CONECT O8 1 C10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C11 C14 C15 CONECT C15 4 N2 H151 H152 H153 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CLY 60 HETNAM CLY CLINDAMYCIN FORMUL CLY C18 H33 Cl1 N2 O5 S1 RESIDUE CLZ 24 CONECT C1 3 N2 N5 C9 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N6 CONECT N4 2 C3 C10 CONECT N5 3 C1 H51 H52 CONECT N6 3 C3 H61 H62 CONECT C7 3 C8 C12 N13 CONECT C8 3 C7 C9 CL CONECT C9 3 C1 C8 C10 CONECT C10 3 N4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C7 H131 H132 CONECT CL 3 C8 O1 O2 CONECT O1 1 CL CONECT O2 1 CL CONECT H51 1 N5 CONECT H52 1 N5 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET CLZ 24 HETNAM CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE FORMUL CLZ C8 H8 Cl1 N5 O2 RESIDUE CM 8 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO2 1 O2 END HET CM 8 HETNAM CM CARBOXYMETHYL GROUP FORMUL CM C2 H4 O2 RESIDUE CM0 41 CONECT P 4 O5' O3P O1P O2P CONECT O5' 2 P C5' CONECT O3P 2 P H3P CONECT C3' 4 C4' C2' O3' H3' CONECT N1 3 C2 C6 C1' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C4' 4 C3' C5' O4' H4' CONECT C2 3 N1 O2 N3 CONECT C5 3 C4 C6 O5 CONECT O4' 2 C4' C1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C6 3 N1 C5 H6 CONECT C7 4 C8 O5 H7C1 H7C2 CONECT C8 3 C7 O8 O9 CONECT O5 2 C5 C7 CONECT O8 2 C8 H8 CONECT C1' 4 N1 O4' C2' H1' CONECT O2' 2 C2' HA CONECT O9 1 C8 CONECT O3' 2 C3' HB xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 O8 CONECT HA 1 O2' CONECT HB 1 O3' END HET CM0 41 HETNAM CM0 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE FORMUL CM0 C11 H15 N2 O12 P1 RESIDUE CM1 105 CONECT FE 4 O2 O36 O44 O46 CONECT O2 2 FE C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C23 C25 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C25 4 C22 C27 H251 H252 CONECT C27 4 C25 O28 N29 H27 CONECT O28 2 C27 H28 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 O36 C37 CONECT O36 2 FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N43 H421 H422 CONECT N43 3 C42 O44 C45 CONECT O44 2 FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2 FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 3 C54 O56 O57 CONECT O56 2 C55 H56 CONECT O57 1 C55 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H56 1 O56 END HET CM1 105 HETNAM CM1 CARBOXYMYCOBACTIN S FORMUL CM1 C36 H51 Fe1 N5 O12 RESIDUE CM2 102 CONECT FE 4 O2 O36 O44 O46 CONECT O2 2 FE C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 4 C8 N11 O14 H10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 H221 H222 CONECT C25 4 C22 C27 H251 H252 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 O36 C37 CONECT O36 2 FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N43 H421 H422 CONECT N43 3 C42 O44 C45 CONECT O44 2 FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2 FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 3 C54 O56 O57 CONECT O56 1 C55 CONECT O57 2 C55 H57 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H57 1 O57 END HET CM2 102 HETNAM CM2 CARBOXYMYCOBACTIN T FORMUL CM2 C35 H49 Fe1 N5 O12 RESIDUE CM3 67 CONECT C1 4 C2 C12 C14 H1 CONECT C2 4 C1 O3 C21 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 F10 C11 CONECT F10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 4 C1 C11 C13 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C1 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C17 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C35 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 N30 C34 H351 H352 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET CM3 67 HETNAM CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-( HETNAM 2 CM3 2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM3 C29 H32 F1 N1 O4 RESIDUE CM4 64 CONECT C1 4 C2 C11 C13 H1 CONECT C2 4 C1 O3 C20 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C1 C10 C12 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C1 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C18 CONECT O17 2 C16 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET CM4 64 HETNAM CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLI HETNAM 2 CM4 DIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM4 C28 H31 N1 O4 RESIDUE CM5 76 CONECT C7 4 C8 C6 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C6 H111 H112 CONECT C6 4 C7 C11 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31A H32A CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 O12 H11 H12 CONECT O12 2 C1 C13 CONECT C13 4 O12 C18 O14 H13 CONECT C18 4 C13 O22 C17 H18 CONECT O22 2 C18 H22 CONECT C17 4 C18 O21 C16 H17 CONECT O21 2 C17 H21 CONECT O14 2 C13 C15 CONECT C15 4 O14 C19 C16 H15 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT C16 4 C17 C15 O23 H16 CONECT O23 2 C16 C24 CONECT C24 4 O23 O25 C29 H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C30 C27 H26 CONECT C30 4 C26 O31 H301 H302 CONECT O31 2 C30 H31 CONECT C27 4 C26 O32 C28 H27 CONECT O32 2 C27 H32 CONECT C28 4 C27 O33 C29 H28 CONECT O33 2 C28 H33 CONECT C29 4 C24 C28 O34 H29 CONECT O34 2 C29 H34 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H27 1 C27 CONECT H32 1 O32 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H29 1 C29 CONECT H34 1 O34 END HET CM5 76 HETSYN CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL HETSYN 2 CM5 UCOPYRANOSIDE; CYMAL-5 HETNAM CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE FORMUL CM5 C23 H42 O11 RESIDUE CM6 44 CONECT O1 1 C1 CONECT C1 3 O1 N1 C7 CONECT N1 3 C1 C2 H1 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 H5 CONECT C6 3 C2 C5 H6 CONECT C7 4 C1 N3 C14 H7 CONECT N3 3 C7 S1 HA CONECT S1 4 N3 O2 O3 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N4 C13 CONECT N4 2 C12 S2 CONECT S2 2 N4 N5 CONECT N5 2 S2 C13 CONECT C13 3 C8 C12 N5 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET CM6 44 HETNAM CM6 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PH HETNAM 2 CM6 ENYL-N-PYRIDIN-4-YLACETAMIDE FORMUL CM6 C19 H15 N5 O3 S2 RESIDUE CM7 79 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 3 C02 C04 C17 CONECT C04 3 C03 N05 H04 CONECT N05 3 C04 C06 C18 CONECT C06 4 N05 C07 H061 H062 CONECT C07 4 C06 S08 H071 H072 CONECT S08 4 C07 O09 O10 N11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT N11 3 S08 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 3 N11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C03 C16 C18 CONECT C18 3 N05 C13 C17 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C30 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 C22 O31 C32 H30 CONECT O31 2 C30 H31 CONECT C32 4 C30 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 3 C35 C39 H40 CONECT C41 4 C39 F42 F43 F44 CONECT F42 1 C41 CONECT F43 1 C41 CONECT F44 1 C41 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H04 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H38 1 C38 END HET CM7 79 HETNAM CM7 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be HETNAM 2 CM7 nzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2 HETNAM 3 CM7 ,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-diox HETNAM 4 CM7 ide FORMUL CM7 C32 H35 F3 N4 O4 S1 RESIDUE CM8 80 CONECT C02 4 C01 H021 H022 H023 CONECT C01 4 C02 N03 H011 H012 CONECT C06 4 C07 C31 H061 H062 CONECT C07 4 C06 S08 H071 H072 CONECT S08 4 C07 O10 O09 N11 CONECT O10 1 S08 CONECT O09 1 S08 CONECT N11 3 S08 C12 C13 CONECT C12 4 N11 C31 H121 H122 CONECT C13 3 N11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N03 CONECT C18 3 C13 C17 H18 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C30 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C30 4 C22 O31 C32 H30 CONECT O31 2 C30 H31 CONECT C32 4 C30 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C31 4 C06 C12 H311 H312 CONECT C40 3 C35 C39 H40 CONECT C41 4 C39 F44 F43 F42 CONECT F44 1 C41 CONECT F43 1 C41 CONECT N03 3 C01 C17 H03 CONECT F42 1 C41 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H03 1 N03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H38 1 C38 END HET CM8 80 HETNAM CM8 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be HETNAM 2 CM8 nzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5 HETNAM 3 CM8 -(ethylamino)benzamide FORMUL CM8 C31 H37 F3 N4 O4 S1 RESIDUE CM9 51 CONECT O1 1 C8 CONECT C8 3 O1 C9 N3 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT N3 3 C8 C7 H3 CONECT C7 4 N3 C16 C6 H7 CONECT C16 4 C7 C17 H161 H162 CONECT C17 4 C16 S H171 H172 CONECT S 2 C17 C18 CONECT C18 4 S H181 H182 H183 CONECT C6 3 C7 O2 N2 CONECT O2 1 C6 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 N1 HA CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 HB CONECT C4 3 C5 C3 H4 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H7 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HA 1 C2 CONECT HB 1 C3 END HET CM9 51 HETNAM CM9 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YL HETNAM 2 CM9 CARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE FORMUL CM9 C18 H27 N3 O2 S1 RESIDUE CMA 35 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB1 HB2 CONECT O 1 C CONECT C 3 CA O OXT CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT N 3 CA C1 H CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH21 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H 1 N CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HXT 1 OXT END HET CMA 35 HETNAM CMA N2-(CARBOXYETHYL)-L-ARGININE FORMUL CMA C9 H18 N4 O4 RESIDUE CMB 54 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C31 CONECT C25 3 C18 C24 H251 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 CL1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL2 CONECT C30 3 C14 C29 H30 CONECT C31 3 C24 N32 N53 CONECT N32 2 C31 H32 CONECT CL1 1 C27 CONECT CL2 1 C29 CONECT O45 1 C11 CONECT N53 3 C31 H531 H532 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 N32 CONECT H531 1 N53 CONECT H532 1 N53 CONECT HC2 1 C2 END HET CMB 54 HETNAM CMB 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-meth HETNAM 2 CMB yl-1H-indole-2-carboxamide FORMUL CMB C25 H22 Cl2 N4 O1 RESIDUE CMC 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 4 S1P C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO22 1 O22 END HET CMC 90 HETNAM CMC CARBOXYMETHYL COENZYME *A FORMUL CMC C23 H38 N7 O18 P3 S1 RESIDUE CMD 80 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C33 C53 CONECT C33 4 N3' C23 C73 H33 CONECT C23 4 C33 O16 H231 H232 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT C73 2 C33 N73 CONECT N73 1 C73 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H33 1 C33 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 END HET CMD 80 HETNAM CMD 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN FORMUL CMD C32 H34 N2 O12 RESIDUE CME 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ HE2 HE3 CONECT CZ 4 CE OH HZ2 HZ3 CONECT OH 2 CZ HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 OH CONECT HXT 1 OXT END HET CME 22 HETNAM CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE FORMUL CME C5 H11 N1 O3 S2 RESIDUE CMF 63 CONECT C24 4 C26 N2 H241 H242 CONECT C26 4 C24 O4 H261 H262 CONECT O4 2 C26 C27 CONECT C27 4 O4 C25 H271 H272 CONECT C25 4 C27 N2 H251 H252 CONECT N2 3 C24 C25 C23 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET CMF 63 HETNAM CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1 HETNAM 2 CMF H-INDOLE-6-CARBOXYLIC ACID FORMUL CMF C27 H30 N2 O4 RESIDUE CMG 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H92 H91 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H22 H21 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C10 C14 H152 H151 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 END HET CMG 35 HETNAM CMG 6-O-CYCLOHEXYLMETHYL GUANINE FORMUL CMG C12 H17 N5 O1 RESIDUE CMH 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT CM 4 HG HM1 HM2 HM3 CONECT HG 2 SG CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET CMH 18 HETNAM CMH S-(METHYLMERCURY)-L-CYSTEINE FORMUL CMH C4 H9 Hg1 N1 O2 S1 RESIDUE CMI 60 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C31 CONECT C25 3 C18 C24 H25 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 C33 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C37 CONECT C30 3 C14 C29 H30 CONECT C31 3 C24 N32 N53 CONECT N32 3 C31 H321 H322 CONECT C33 4 C27 H331 H332 H333 CONECT C37 4 C29 H371 H372 H373 CONECT O45 1 C11 CONECT N53 2 C31 H53 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H53 1 N53 END HET CMI 60 HETNAM CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY HETNAM 2 CMI LIC ACID 3,5-DIMETHYL-BENZYLAMIDE FORMUL CMI C27 H28 N4 O1 RESIDUE CMJ 131 CONECT C2 4 C3 C1 H2 H2A CONECT C4 4 C5 C3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C43 4 C42 H43 H43A H43B CONECT C42 4 C43 C41 H42 H42A CONECT C41 4 C42 C40 H41 H41A CONECT C40 4 C41 C39 H40 H40A CONECT C39 4 C40 C38 H39 H39A CONECT C38 4 C39 C37 H38 H38A CONECT C37 4 C38 C36 H37 H37A CONECT C36 4 C37 C35 H36 H36A CONECT C35 4 C36 C34 H35 H35A CONECT C34 4 C35 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C27 H28 H28A CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C19 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C6 C8 H7 H7A CONECT C3 4 C2 C4 H3 H3A CONECT C1 4 C2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET CMJ 131 HETNAM CMJ (20S)-20-methyldotetracontane FORMUL CMJ C43 H88 RESIDUE CMK 62 CONECT N1C 3 C2C C6C C1' CONECT C2C 3 N1C N3C O2C CONECT N3C 2 C2C C4C CONECT C4C 3 N3C C5C N4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 N1C C5C H6C CONECT O2C 1 C2C CONECT N4C 3 C4C H4C1 H4C2 CONECT C1' 4 N1C C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HB CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O2 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O6 2 C2 C6 CONECT C2 4 O6 O2 C3 C1 CONECT O2 2 PA C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 O6 C5 C7 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C1 3 C2 O1X O1Y CONECT O1X 2 C1 H1X CONECT O1Y 1 C1 CONECT O5 2 C5 HD CONECT C8 4 C7 O8 H8C1 H8C2 CONECT O8 2 C8 H8 CONECT O7 2 C7 HE CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H4C1 1 N4C CONECT H4C2 1 N4C CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO1A 1 O1A CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1X 1 O1X CONECT HD 1 O5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8 1 O8 CONECT HE 1 O7 END HET CMK 62 HETSYN CMK CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID HETNAM CMK CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO HETNAM 2 CMK -PYRANOSONIC ACID FORMUL CMK C17 H26 N3 O15 P1 RESIDUE CML 26 CONECT O5 1 C4 CONECT C4 3 O5 O4 C3 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 SG H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT SG 2 C2 CB CONECT CB 4 SG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H1 HN2 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H1 1 N CONECT HN2 1 N CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET CML 26 HETNAM CML (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedio HETNAM 2 CML ic acid FORMUL CML C7 H11 N1 O6 S1 RESIDUE CMM 76 CONECT O13 1 C11 CONECT C11 3 O13 O12 C10 CONECT O12 2 C11 H12 CONECT C10 3 C11 O14 C7 CONECT O14 1 C10 CONECT C7 3 C10 C8 C3 CONECT C8 3 C7 N9 H8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 N9 C5 CONECT N9 3 C8 C4 H9 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C15 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C23 C25 N29 H24 CONECT C25 3 C24 O26 O28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O28 1 C25 CONECT N29 3 C24 C30 H29 CONECT C30 3 N29 O38 C31 CONECT O38 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C37 H32 CONECT C33 4 C32 N34 H331 H332 CONECT C37 4 C32 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 N34 H351 H352 CONECT N34 3 C33 C35 C39 CONECT C39 3 N34 N41 N40 CONECT N41 2 C39 H41 CONECT N40 3 C39 H401 H402 CONECT H12 1 O12 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H29 1 N29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H41 1 N41 CONECT H401 1 N40 CONECT H402 1 N40 END HET CMM 76 HETNAM CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4 HETNAM 2 CMM -[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC AC HETNAM 3 CMM ID METHYL ESTER FORMUL CMM C30 H35 N5 O6 RESIDUE CMN 25 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H62 H61 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 H12 H11 CONECT O2 2 C2 H2O1 CONECT O3 2 C3 H3O1 CONECT O4 2 C4 H4O1 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H7 1 C7 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H2O1 1 O2 CONECT H3O1 1 O3 CONECT H4O1 1 O4 CONECT H6 1 O6 END HET CMN 25 HETNAM CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1 HETNAM 2 CMN ,2,3-TRIOL FORMUL CMN C7 H13 N1 O4 RESIDUE CMO 2 CONECT C 1 O CONECT O 1 C END HET CMO 2 HETNAM CMO CARBON MONOXIDE FORMUL CMO C1 O1 RESIDUE CMP 34 CONECT P 4 O1P O2P O5' O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET CMP 34 HETSYN CMP CYCLIC AMP; CAMP HETNAM CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE FORMUL CMP C10 H12 N5 O6 P1 RESIDUE CMQ 63 CONECT O2 1 C1 CONECT C1 3 O2 O1 N1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 C9 HN1 CONECT C9 4 N1 C11 C10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C10 3 C9 O3 N2 CONECT O3 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O4 C24 H16 CONECT O4 2 C16 HO4 CONECT C24 4 C16 H241 H242 H243 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 O5 C22 CONECT O5 2 C23 HO5 CONECT C22 3 C23 C20 H22 CONECT C20 3 C18 C22 H20 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HO5 1 O5 CONECT H22 1 C22 CONECT H20 1 C20 END HET CMQ 63 HETNAM CMQ N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HY HETNAM 2 CMQ DROXYBENZYL)PROPYL]-L-LEUCINAMIDE FORMUL CMQ C24 H32 N2 O5 RESIDUE CMR 36 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET CMR 36 HETNAM CMR 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE FORMUL CMR C10 H16 N3 O6 P1 RESIDUE CMS 17 CONECT C1 3 N1 N3 O3 CONECT C2 4 N3 H21 H22 H23 CONECT C3 4 C4 N3 H31 H32 CONECT C4 3 C3 O1 O2 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C1 C2 C3 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT O3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 END HET CMS 17 HETNAM CMS CARBAMOYL SARCOSINE FORMUL CMS C4 H8 N2 O3 RESIDUE CMT 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C C1 CONECT C1 4 OXT H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CMT 17 HETNAM CMT O-METHYLCYSTEINE FORMUL CMT C4 H9 N1 O2 S1 RESIDUE CMU 27 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C15 CONECT C3 3 C2 C4 N11 CONECT C4 4 C3 N5 H4C1 H4C2 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 N5 C8 N10 CONECT N10 2 C9 H10 CONECT N11 3 C3 C12 HN1 CONECT C12 3 N11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN2 CONECT C15 3 C2 N14 O16 CONECT O16 1 C15 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 N10 CONECT HN1 1 N11 CONECT HN2 1 N14 END HET CMU 27 HETSYN CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2 HETSYN 2 CMU ,4(1H,3H)-DIONE HETNAM CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL FORMUL CMU C9 H11 Cl1 N4 O2 RESIDUE CMV 63 CONECT C1 4 C6 H1 H1A H1B CONECT C2 3 C12 O1 O2 CONECT C6 4 C1 C12 C16 S1 CONECT C12 4 C2 C6 N3 H12 CONECT C13 4 C14 N3 S1 H13 CONECT C14 4 C13 C15 N1 H14 CONECT C15 3 C14 O4 H15 CONECT C16 4 C6 H16 H16A H16B CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT N3 3 C12 C13 HN3 CONECT S1 2 C6 C13 CONECT O4 1 C15 CONECT N1 3 C14 CAL HN1 CONECT CAL 3 N1 OAV CAM CONECT OAV 1 CAL CONECT CAM 4 CAL CAW NAN HAM CONECT CAW 3 CAM CBD CBC CONECT CBD 3 CAW CBG HBD CONECT CBG 3 CBD CBH HBG CONECT CBH 3 CBG CBF HBH CONECT CBF 3 CBH CBC HBF CONECT CBC 3 CAW CBF HBC CONECT NAN 3 CAM NAG HNAN CONECT NAG 3 NAN CAE CAQ CONECT CAE 3 NAG OAS CAI CONECT OAS 1 CAE CONECT CAQ 4 NAG CAU HAQ HAQA CONECT CAU 4 CAQ NAO HAU HAUA CONECT NAO 3 CAU CAI CBB CONECT CAI 3 CAE NAO OAT CONECT OAT 1 CAI CONECT CBB 4 NAO CBE HBB HBBA CONECT CBE 4 CBB HBE HBEA HBEB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HAM 1 CAM CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBF 1 CBF CONECT HBC 1 CBC CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE END HET CMV 63 HETNAM CMV (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin HETNAM 2 CMV -1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dime HETNAM 3 CMV thyl-1,3-thiazolidine-4-carboxylic acid FORMUL CMV C22 H29 N5 O6 S1 RESIDUE CMW 43 CONECT O4 1 C6 CONECT C6 3 O4 N2 O1 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C4 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 HA CONECT C1 3 C5 C2 H1 CONECT O1 2 C6 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 N3 H91C H92C CONECT N3 3 C9 S HB CONECT S 4 N3 O3 O2 C10 CONECT O3 1 S CONECT O2 1 S CONECT C10 3 S C16 C11 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C13 H15 CONECT C13 3 C15 C14 C12 CONECT C14 4 C13 H141 H142 H143 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 C2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HB 1 N3 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 C12 END HET CMW 43 HETNAM CMW 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylc HETNAM 2 CMW arbamate FORMUL CMW C16 H19 N3 O4 S1 RESIDUE CMX 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O22 END HET CMX 89 HETNAM CMX CARBOXYMETHYLDETHIA COENZYME *A FORMUL CMX C23 H38 N7 O18 P3 RESIDUE CMY 27 CONECT O1Y 2 C1Y H1Y CONECT C1Y 3 O1Y N1Y O1 CONECT N1Y 3 C1Y C2Y H1 CONECT C2Y 4 N1Y C3Y H2Y1 H2Y2 CONECT C3Y 4 C2Y C4Y H3Y1 H3Y2 CONECT C4Y 4 C3Y C5Y H4Y1 H4Y2 CONECT C5Y 4 C4Y C6Y H5Y1 H5Y2 CONECT C6Y 4 C5Y C7Y H6Y1 H6Y2 CONECT C7Y 4 C6Y N2Y H7Y1 H7Y2 CONECT N2Y 3 C7Y H11 H12 CONECT O1 1 C1Y CONECT H1Y 1 O1Y CONECT H1 1 N1Y CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H3Y1 1 C3Y CONECT H3Y2 1 C3Y CONECT H4Y1 1 C4Y CONECT H4Y2 1 C4Y CONECT H5Y1 1 C5Y CONECT H5Y2 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H7Y1 1 C7Y CONECT H7Y2 1 C7Y CONECT H11 1 N2Y CONECT H12 1 N2Y END HET CMY 27 HETNAM CMY (6-AMINOHEXYL)CARBAMIC ACID FORMUL CMY C7 H16 N2 O2 RESIDUE CMZ 42 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 O8 C19 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C10 N13 H121 H122 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 N13 C17 H181 H182 CONECT C19 3 C2 C7 H19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 END HET CMZ 42 HETSYN CMZ (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol HETNAM CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-o HETNAM 2 CMZ l FORMUL CMZ C15 H23 N1 O3 RESIDUE CN 3 CONECT C1 2 N1 H1 CONECT N1 1 C1 CONECT H1 1 C1 END HET CN 3 HETNAM CN CYANIDE FORMUL CN C1 H1 N1 RESIDUE CN1 24 CONECT FE2 4 O23 O2A O2B O2U CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 O23 CONECT O23 3 FE2 FE3 O3U CONECT O13 2 FE1 FE3 CONECT O12 2 FE1 H12 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O1U 2 FE1 H1U CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT O2U 2 FE2 H2U CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H12 1 O12 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1U 1 O1U CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2U 1 O2U END HET CN1 24 HETNAM CN1 OXO-IRON CLUSTER 2 FORMUL CN1 Fe3 H9 O12 RESIDUE CN2 55 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 S1 H131 H132 CONECT S1 2 C13 HS1 CONECT N1 3 C12 C11 HN1 CONECT C11 4 N1 C14 C10 H11 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 3 C9 C7 C22 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C3 O3 CONECT C3 3 C5 C1 O2 CONECT C1 3 C3 O1 C22 CONECT O1 2 C1 C2 CONECT C2 4 O1 H21 H22 H23 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT O3 2 C5 C6 CONECT C6 4 O3 H61 H62 H63 CONECT C22 3 C8 C1 C21 CONECT C21 3 C14 C22 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C16 O6 CONECT C16 3 C15 C17 O5 CONECT O5 1 C16 CONECT O6 2 C17 C18 CONECT C18 4 O6 H181 H182 H183 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HS1 1 S1 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CN2 55 HETNAM CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRA HETNAM 2 CN2 HYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE FORMUL CN2 C22 H25 N1 O6 S1 RESIDUE CN3 123 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 2 P HO12 CONECT O13 2 P CC CONECT O14 1 P CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H67 CONECT C33 4 C32 H33 H33A H68 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT P' 4 O1' O2' O3' O4' CONECT O1' 2 P' C1' CONECT O2' 1 P' CONECT O3' 2 P' CA CONECT O4' 2 P' HO4' CONECT C1' 4 O1' C2' H1' H1'A CONECT C2' 4 C1' C3' O51 H2' CONECT C3' 4 C2' O41 H3' H3'A CONECT O41 2 C3' C41 CONECT O42 1 C41 CONECT C41 3 O41 O42 C42 CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C4A H49 H49A CONECT C4A 4 C49 C4B H4A H4AA CONECT C4B 4 C4A H4B H4BA H4BB CONECT O51 2 C2' C51 CONECT O52 1 C51 CONECT C51 3 O51 O52 C52 CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C56 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 H59 H59A H59B CONECT CA 4 O3' CB HA HAA CONECT CB 4 CA OA CC HB CONECT OA 2 CB HOA CONECT CC 4 O13 CB HC HCA xxCONECT HO12 1 O12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 xxCONECT HO4' 1 O4' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HOA 1 OA CONECT HC 1 CC CONECT HCA 1 CC CONECT H67 1 C32 CONECT H68 1 C33 END HET CN3 123 HETSYN CN3 CARDIOLIPIN HETNAM CN3 (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11- HETNAM 2 CN3 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p HETNAM 3 CN3 entaoxa-5,11-diphosphanonadec-1-yl undecanoate FORMUL CN3 C36 H68 O17 P2 RESIDUE CN5 93 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 2 P HO12 CONECT O13 2 P CC CONECT O14 1 P CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B C3D H3C H3CA CONECT C3D 4 C3C C3E H3D H3DA CONECT C3E 4 C3D C3F H3E H3EA CONECT C3F 4 C3E H3F H3FA H3FB CONECT P' 4 O1' O2' O3' O4' CONECT O1' 2 P' C1' CONECT O2' 1 P' CONECT O3' 2 P' CA CONECT O4' 2 P' HO4' CONECT C1' 4 O1' C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O41 H3' H3'A CONECT O41 2 C3' C41 CONECT O42 1 C41 CONECT C41 3 O41 O42 C42 CONECT C42 4 C41 H42 H42A H42B CONECT CA 4 O3' CB HA HAA CONECT CB 4 CA OA CC HB CONECT OA 2 CB HOA CONECT CC 4 O13 CB HC HCA xxCONECT HO12 1 O12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3F 1 C3F CONECT H3FA 1 C3F CONECT H3FB 1 C3F xxCONECT HO4' 1 O4' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HOA 1 OA CONECT HC 1 CC CONECT HCA 1 CC END HET CN5 93 HETSYN CN5 CARDIOLIPIN HETNAM CN5 (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,1 HETNAM 2 CN5 2,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate FORMUL CN5 C26 H52 O13 P2 RESIDUE CN6 108 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P CC CONECT O14 2 P HO14 CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H57 CONECT C33 4 C32 H33 H33A H58 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT P' 4 O1' O2' O3' O4' CONECT O1' 2 P' C1' CONECT O2' 2 P' HO2' CONECT O3' 2 P' CA CONECT O4' 1 P' CONECT C1' 4 O1' C2' H1' H1'A CONECT C2' 4 C1' C3' O51 H2' CONECT C3' 4 C2' O41 H3' H3'A CONECT O41 2 C3' C41 CONECT O42 1 C41 CONECT C41 3 O41 O42 C42 CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C4A H49 H49A CONECT C4A 4 C49 C4B H4A H4AA CONECT C4B 4 C4A H4B H4BA H4BB CONECT O51 2 C2' C51 CONECT O52 1 C51 CONECT C51 3 O51 O52 C52 CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 H54 H54A H54B CONECT CA 4 O3' CB HA HAA CONECT CB 4 CA OA CC HB CONECT OA 2 CB HOA CONECT CC 4 O13 CB HC HCA xxCONECT HO14 1 O14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 xxCONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HOA 1 OA CONECT HC 1 CC CONECT HCA 1 CC CONECT H57 1 C32 CONECT H58 1 C33 END HET CN6 108 HETNAM CN6 (2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11- HETNAM 2 CN6 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p HETNAM 3 CN6 entaoxa-5,11-diphosphanonadec-1-yl undecanoate FORMUL CN6 C31 H58 O17 P2 RESIDUE CNA 74 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA H1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H2 H3 CONECT C4B 4 C5B O4B C3B H4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H5 CONECT O3B 2 C3B H6 CONECT C2B 4 C3B O2B C1B H7 CONECT O2B 2 C2B H8 CONECT C1B 4 O4B C2B N9A H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H11 H12 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H13 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H14 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H15 H16 CONECT C4D 4 C5D C4' C3D H17 CONECT C4' 4 C4D C1D H18 H19 CONECT C3D 4 C4D O3D C2D H20 CONECT O3D 2 C3D H21 CONECT C2D 4 C3D O2D C1D H22 CONECT O2D 2 C2D H23 CONECT C1D 4 C4' C2D N1N H24 CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H25 CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H26 H27 CONECT C4N 3 C3N C5N H28 CONECT C5N 3 C4N C6N H29 CONECT C6N 3 N1N C5N H30 CONECT H1 1 O1A CONECT H2 1 C5B CONECT H3 1 C5B CONECT H4 1 C4B CONECT H5 1 C3B CONECT H6 1 O3B CONECT H7 1 C2B CONECT H8 1 O2B CONECT H9 1 C1B CONECT H10 1 C8A CONECT H11 1 N6A CONECT H12 1 N6A CONECT H13 1 C2A xxCONECT H14 1 O2N CONECT H15 1 C5D CONECT H16 1 C5D CONECT H17 1 C4D CONECT H18 1 C4' CONECT H19 1 C4' CONECT H20 1 C3D CONECT H21 1 O3D CONECT H22 1 C2D CONECT H23 1 O2D CONECT H24 1 C1D CONECT H25 1 C2N CONECT H26 1 N7N CONECT H27 1 N7N CONECT H28 1 C4N CONECT H29 1 C5N CONECT H30 1 C6N END HET CNA 74 HETNAM CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL CNA C22 H30 N7 O13 P2 1+ RESIDUE CNB 22 CONECT FE1 4 O13 O12 O1A O1B CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 H3U CONECT O23 2 FE2 FE3 CONECT O13 2 FE1 FE3 CONECT O12 2 FE1 FE2 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT O2U 2 FE2 H2U CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H3U 1 O3U CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2U 1 O2U END HET CNB 22 HETNAM CNB OXO-IRON CLUSTER 1 FORMUL CNB Fe3 H8 O11 RESIDUE CNC 181 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT N1A 1 C1A CONECT C1A 2 CO N1A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P xxCONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B END HET CNC 181 HETNAM CNC CO-CYANOCOBALAMIN FORMUL CNC C63 H88 Co1 N14 O14 P1 1+ RESIDUE CND 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C1N H1D CONECT C1N 3 C1D C2N C6N CONECT C2N 3 C1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N N5N H4N CONECT N5N 3 C4N C6N H5N CONECT C6N 3 C1N N5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 N5N CONECT H6N 1 C6N END HET CND 71 HETNAM CND 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL CND C21 H27 N7 O14 P2 RESIDUE CNE 80 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 C20 O8 CONECT C20 3 C25 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C24 C22 H23 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O7 O6 CONECT O7 2 C28 C29 CONECT O6 1 C28 CONECT C29 4 O7 H291 H292 H293 CONECT O8 2 C25 C30 CONECT C30 4 O8 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 N2 O5 CONECT N2 3 C18 C14 HN2 CONECT O5 1 C18 CONECT C14 4 N2 C13 C15 H14 CONECT C13 3 C14 O4 N1 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT O4 1 C13 CONECT N1 3 C13 C10 HN1 CONECT C10 4 N1 C9 C11 H10 CONECT C9 3 C10 C8 O1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT C8 4 C9 S1 H81 H82 CONECT O1 1 C9 CONECT S1 2 C8 C7 CONECT C7 4 S1 C6 H71 H72 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 CL1 CONECT F1 1 C5 CONECT CL1 1 C1 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET CNE 80 HETNAM CNE (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ET HETNAM 2 CNE HOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)- HETNAM 3 CNE D-VALYL]AMINO}-4-OXOPENTANOIC ACID FORMUL CNE C31 H36 Cl1 F1 N2 O8 S1 RESIDUE CNF 24 CONECT OU 3 FE1 FE2 FE3 CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 H3U CONECT O23 2 FE2 FE3 CONECT O13 2 FE3 H13 CONECT O12 2 FE1 FE2 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O1U 2 FE1 H1U CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H3U 1 O3U CONECT H13 1 O13 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1U 1 O1U CONECT H2A 1 O2A CONECT H2B 1 O2B END HET CNF 24 HETNAM CNF OXO-IRON CLUSTER 3 FORMUL CNF Fe3 H9 O12 RESIDUE CNG 32 CONECT C14 3 O32 C5 OXT CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C42 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C46 C44 H45 H45A CONECT C44 4 C45 C43 H44 H44A CONECT C43 4 C44 C42 H43 H43A CONECT C42 4 C49 C43 H42 H42A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET CNG 32 HETNAM CNG N-cyclooctylglycine FORMUL CNG C10 H19 N1 O2 RESIDUE CNH 13 CONECT C1 4 C2 C3 C4 O6 CONECT C2 4 C1 HC21 HC22 HC23 CONECT C3 4 C1 HC31 HC32 HC33 CONECT C4 2 C1 N5 CONECT O6 2 C1 HO6 CONECT N5 1 C4 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HO6 1 O6 END HET CNH 13 HETSYN CNH ACETONE CYANOHYDRIN HETNAM CNH 2-HYDROXY-2-METHYLPROPANENITRILE FORMUL CNH C4 H7 N1 O1 RESIDUE CNI 19 CONECT C1 3 C2 O1 N1 CONECT C2 3 C1 O2 N2 CONECT C3 3 C4 C5 N1 CONECT C4 3 C3 C6 N2 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C7 C CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 2 C2 C4 CONECT N1 2 C1 C3 CONECT C7 3 C5 C8 N3 CONECT N3 3 C7 O3 O5 CONECT O3 1 N3 CONECT O5 1 N3 CONECT C 2 C8 N17 CONECT N17 1 C CONECT H5 1 C5 CONECT H6 1 C6 END HET CNI 19 HETNAM CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile FORMUL CNI C9 H2 N4 O4 RESIDUE CNL 29 CONECT C1 4 C2 C6 C7 O CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 H71 H72 H73 CONECT C8 4 C4 C9 C10 O CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT O 2 C1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CNL 29 HETSYN CNL 1,8-CINEOLE HETNAM CNL 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE FORMUL CNL C10 H18 O1 RESIDUE CNM 9 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 HN1 HN2 CONECT C2 4 C1 H21 H22 H23 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CNM 9 HETNAM CNM ACETAMIDE FORMUL CNM C2 H5 N1 O1 RESIDUE CNN 5 CONECT N1 3 C HN11 HN12 CONECT C 2 N1 N2 CONECT N2 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CNN 5 HETNAM CNN CYANAMIDE FORMUL CNN C1 H2 N2 RESIDUE CNO 72 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C6 O7 CONECT C5 4 C4 HC51 HC52 H53C CONECT C6 4 C4 HC61 HC62 HC63 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C13 H10C CONECT C11 3 C8 C12 H11C CONECT C12 3 C11 C13 H12C CONECT C13 3 C10 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17N CONECT C18 3 N17 C19 C20 CONECT C19 3 C18 C23 H19C CONECT C20 3 C18 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C21 C23 H22C CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 H24N CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 C28 H271 H272 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29C CONECT C30 3 C29 C33 H30C CONECT C31 3 C28 C32 H31C CONECT C32 3 C31 C33 H32C CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C35 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40O CONECT HO2 1 O2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H53C 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H12C 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17N 1 N17 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT H24N 1 N24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29C 1 C29 CONECT H30C 1 C30 CONECT H31C 1 C31 CONECT H32C 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H40O 1 O40 END HET CNO 72 HETNAM CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETY HETNAM 2 CNO LAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROP HETNAM 3 CNO IONIC ACID FORMUL CNO C30 H32 N2 O8 RESIDUE CNP 46 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 C12 C3 O6 CONECT C12 4 C2 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 H141 H142 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET CNP 46 HETNAM CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID FORMUL CNP C14 H23 N1 O8 RESIDUE CNQ 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 N10 C14 CONECT N10 2 C4 C9 CONECT C11 3 C5 N12 O13 CONECT N12 3 C11 H121 H122 CONECT O13 1 C11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 CL24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT CL24 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET CNQ 30 HETSYN CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE HETNAM CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE FORMUL CNQ C15 H10 Cl1 N3 O1 RESIDUE CNR 11 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 CL H2 CONECT C3 4 C2 H31 H32 H33 CONECT CL 1 C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1B 1 O1B END HET CNR 11 HETSYN CNR 2-MONOCHLOROPRAPANATE HETNAM CNR (2S)-2-CHLOROPROPANOIC ACID FORMUL CNR C3 H5 Cl1 O2 RESIDUE CNS 74 CONECT C24 4 C23 H241 H242 H243 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 O2 H91 H92 CONECT O2 2 C9 C8 CONECT C8 3 O2 C7 O1 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT O1 1 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C6 C4 H51 H52 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CNS 74 HETNAM CNS HEXADECYL OCTANOATE FORMUL CNS C24 H48 O2 RESIDUE CNT 27 CONECT N 3 CM CA H CONECT CM 4 N HMC1 HMC2 HMC3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD2 CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CL CZ CONECT CL 1 CE2 CONECT CZ 3 CE2 OH CD1 CONECT OH 2 CZ HH CONECT CD1 3 CZ CE1 HD1 CONECT CE1 3 CG CD1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET CNT 27 HETSYN CNT N-METHYL-3-CHLORO-TYROSINE HETNAM CNT N-METHYL-META-CHLORO-TYROSINE FORMUL CNT C10 H12 Cl1 N1 O3 RESIDUE CNU 35 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C52 CONECT C52 2 C5 N53 CONECT N53 1 C52 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET CNU 35 HETSYN CNU 5-cyano-UMP; 5-cyanouridine 5'-(dihydrogen phosphate) HETNAM CNU 5-CYANO-URIDINE-5'-MONOPHOSPHATE FORMUL CNU C10 H12 N3 O9 P1 RESIDUE CNV 9 CONECT NAB 1 CAC CONECT CAC 2 NAB CAD CONECT CAD 4 CAC CAA HAD HXT CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HXT 1 CAD END HET CNV 9 HETNAM CNV propanenitrile FORMUL CNV C3 H5 N1 RESIDUE CNW 35 CONECT NAX 3 CBC HAX1 HAX2 CONECT CBC 3 NAX OAD CBF CONECT OAD 1 CBC CONECT CBF 3 CBC CAQ CBG CONECT CAQ 3 CBF CBH HAQ CONECT CBG 3 CBF OAE OBB CONECT OAE 1 CBG CONECT OBB 2 CBG CBI CONECT CBI 3 OBB CAP CBH CONECT CAP 3 CBI CBE HAP CONECT CBH 3 CAQ CBI CAN CONECT CAN 3 CBH CAM HAN CONECT CAM 3 CAN CBE HAM CONECT CBE 3 CAP CAM NBP CONECT NBP 3 CBE CAS CAR CONECT CAS 4 NBP CAB HAS1 HAS2 CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAR 4 NBP CAA HAR1 HAR2 CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT HAX1 1 NAX CONECT HAX2 1 NAX CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET CNW 35 HETNAM CNW 7-diethylamino-2-oxo-chromene-3-carboxamide FORMUL CNW C14 H16 N2 O3 RESIDUE CNX 21 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET CNX 21 HETSYN CNX 1-cyanohexane HETNAM CNX heptanenitrile FORMUL CNX C7 H13 N1 RESIDUE CNY 85 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 C53 H1 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H2 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H4 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H5 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 N21 C43 H531 H532 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H6 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H7 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 H21A H22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H1 1 N21 CONECT H31 1 C31 CONECT H2 1 O31 CONECT H41 1 C41 CONECT H3 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H4 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H5 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H6 1 O34 CONECT H44 1 C44 CONECT H7 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H21A 1 N64 CONECT H22 1 N64 END HET CNY 85 HETSYN CNY CYCLIC NEOMYCIN HETNAM CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXA HETNAM 2 CNY DECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZ HETNAM 3 CNY ACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSID HETNAM 4 CNY E FORMUL CNY C23 H44 N6 O12 RESIDUE CO 1 END HET CO 1 HETNAM CO COBALT (II) ION FORMUL CO Co1 2+ RESIDUE CO1 73 CONECT O24 2 C22 H24 CONECT C22 4 O24 C18 C19 H22 CONECT C18 4 C22 C14 H181 H182 CONECT C14 3 C18 C9 C7 CONECT C9 3 C14 C4 H9 CONECT C4 4 C9 C1 H41 H42 CONECT C1 4 C4 C3 C2 H1 CONECT C3 4 C1 C8 C7 H3 CONECT C8 4 C3 C11 H81 H82 CONECT C11 4 C8 C5 H111 H112 CONECT C5 4 C11 C12 C10 C2 CONECT C12 4 C5 H121 H122 H123 CONECT C10 4 C5 C13 C17 H10 CONECT C13 4 C10 C6 H131 H132 CONECT C6 4 C13 C2 H61 H62 CONECT C2 4 C1 C5 C6 H2 CONECT C17 4 C10 C21 C20 H17 CONECT C21 4 C17 H211 H212 H213 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C25 H231 H232 CONECT C25 4 C23 O27 C26 H25 CONECT O27 2 C25 C26 CONECT C26 4 C25 O27 C28 C29 CONECT C28 4 C26 H281 H282 H283 CONECT C29 4 C26 H291 H292 H293 CONECT C7 4 C14 C3 C16 C15 CONECT C16 4 C7 H161 H162 H163 CONECT C15 4 C7 C19 H151 H152 CONECT C19 4 C22 C15 H191 H192 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H9 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 END HET CO1 73 HETSYN CO1 24,25(S)-EPOXYCHOLESTEROL HETNAM CO1 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DI HETNAM 2 CO1 METHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYD HETNAM 3 CO1 RO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL FORMUL CO1 C27 H44 O2 RESIDUE CO2 3 CONECT C 2 O1 O2 CONECT O1 1 C CONECT O2 1 C END HET CO2 3 HETNAM CO2 CARBON DIOXIDE FORMUL CO2 C1 O2 RESIDUE CO3 4 CONECT C 3 O1 O2 O3 CONECT O1 1 C CONECT O2 1 C CONECT O3 1 C END HET CO3 4 HETNAM CO3 CARBONATE ION FORMUL CO3 C1 O3 2- RESIDUE CO4 52 CONECT N2' 3 C2D H2'1 H2'2 CONECT C2D 3 N2' N3' N1' CONECT N3' 2 C2D C4D CONECT C4D 3 N3' N4' C4A CONECT N4' 3 C4D H4'1 H4'2 CONECT C4A 3 C4D C5D C8A CONECT C5D 3 C4A C6D C51 CONECT C6D 3 C5D C7' C8' CONECT C7' 3 C6D N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 C4A N8' N1' CONECT N1' 2 C2D C8A CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT N9' 3 C8' C1' C9' CONECT C1' 3 N9' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O5' C4' CONECT O5' 2 C5' C5B CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C4B CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C3' 3 C4' O3' C2' CONECT O3' 2 C3' C3B CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C2' 3 C1' C3' H2' CONECT C9' 4 N9' H9'1 H9'2 H9'3 CONECT C51 4 C5D H511 H512 H513 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H7' 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H6' 1 C6' CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H2' 1 C2' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET CO4 52 HETNAM CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILI HETNAM 2 CO4 NO)METHYL]PYRIDO[2,3-D]PYRIMIDINE FORMUL CO4 C19 H24 N6 O3 RESIDUE CO5 16 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT O4 3 CO HO41 HO42 CONECT O5 3 CO HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET CO5 16 HETNAM CO5 COBALT ION,5 WATERS COORDINATED FORMUL CO5 Co1 H10 O5 3+ RESIDUE CO6 95 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H1 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT O1 1 C1 CONECT C1 3 S1P O1 C3 CONECT C2 4 C3 H11 H12 H13 CONECT C3 4 C1 C2 C4 H4 CONECT C4 4 C3 H41 H42 H43 CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H1 1 O2B CONECT H3' 1 C3B xxCONECT HO8 1 O8A xxCONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO2 1 O2A xxCONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H4 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET CO6 95 HETSYN CO6 IB-CO6 HETNAM CO6 ISOBUTYRYL-COENZYME A FORMUL CO6 C25 H42 N7 O17 P3 S1 RESIDUE CO7 93 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1 CONECT C2 3 C1 C3 HA2 CONECT C3 3 C2 C4 HA3 CONECT C4 4 C3 HA4 HA4A HA4B CONECT S1 2 C1 C5 CONECT C5 4 S1 C6 HP1 HP1A CONECT C6 4 C5 N1 HP2 HP2A CONECT N1 3 C6 C7 H39 CONECT C7 3 N1 O2 C8 CONECT O2 1 C7 CONECT C8 4 C7 C9 HP4 HP4A CONECT C9 4 C8 N2 HP5 HP5A CONECT N2 3 C9 C10 H40 CONECT C10 3 N2 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 O4 C12 HP7 CONECT O4 2 C11 HOP3 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 HP8 HP8A HP8B CONECT C14 4 C12 HP9 HP9A HP9B CONECT C15 4 C12 O5 HPB HPBA CONECT O5 2 C15 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO22 CONECT O8 2 P1 P2 CONECT P2 4 O8 O9 O10 O11 CONECT O9 1 P2 CONECT O10 2 P2 HO12 CONECT O11 2 P2 C16 CONECT C16 4 O11 C17 H5' H5'A CONECT C17 4 C16 C18 O17 H4' CONECT C18 4 C17 O12 C19 H3' CONECT O12 2 C18 HO3' CONECT C19 4 C18 O13 C20 H2' CONECT O13 2 C19 P3 CONECT P3 4 O13 O14 O15 O16 CONECT O14 2 P3 HO33 CONECT O15 1 P3 CONECT O16 2 P3 HO31 CONECT O17 2 C17 C20 CONECT C20 4 C19 O17 N3 H1' CONECT N3 3 C20 C21 C23 CONECT C21 3 N3 N4 C24 CONECT N4 2 C21 C22 CONECT C22 3 N4 N6 H2 CONECT C23 3 N3 N5 H8 CONECT N5 2 C23 C24 CONECT C24 3 C21 N5 C25 CONECT C25 3 C24 N6 N7 CONECT N6 2 C22 C25 CONECT N7 3 C25 HN6 HN6A CONECT HA2 1 C2 CONECT HA3 1 C3 CONECT HA4 1 C4 CONECT HA4A 1 C4 CONECT HA4B 1 C4 CONECT HP1 1 C5 CONECT HP1A 1 C5 CONECT HP2 1 C6 CONECT HP2A 1 C6 CONECT HP4 1 C8 CONECT HP4A 1 C8 CONECT HP5 1 C9 CONECT HP5A 1 C9 CONECT HP7 1 C11 CONECT HOP3 1 O4 CONECT HP8 1 C13 CONECT HP8A 1 C13 CONECT HP8B 1 C13 CONECT HP9 1 C14 CONECT HP9A 1 C14 CONECT HP9B 1 C14 CONECT HPB 1 C15 CONECT HPBA 1 C15 xxCONECT HO22 1 O7 xxCONECT HO12 1 O10 CONECT H5' 1 C16 CONECT H5'A 1 C16 CONECT H4' 1 C17 CONECT H3' 1 C18 CONECT HO3' 1 O12 CONECT H2' 1 C19 xxCONECT HO33 1 O14 xxCONECT HO31 1 O16 CONECT H1' 1 C20 CONECT H2 1 C22 CONECT H8 1 C23 CONECT HN6 1 N7 CONECT HN6A 1 N7 CONECT H39 1 N1 CONECT H40 1 N2 END HET CO7 93 HETNAM CO7 S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9 HETNAM 2 CO7 -yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9, HETNAM 3 CO7 13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo HETNAM 4 CO7 -12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl HETNAM 5 CO7 }(2E)-but-2-enethioate FORMUL CO7 C25 H40 N7 O17 P3 S1 RESIDUE CO8 107 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET CO8 107 HETNAM CO8 OCTANOYL-COENZYME A FORMUL CO8 C29 H50 N7 O17 P3 S1 RESIDUE CO9 57 CONECT C1 4 C2 H11A H12 H13 CONECT N1 3 C2 HN11 HN12 CONECT O1 1 C5 CONECT C2 4 C1 N1 C3 H2 CONECT N2 2 C3 C4 CONECT O2 1 C10 CONECT C3 3 C2 N2 O5 CONECT N3 3 C5 C6 C9 CONECT O3 2 C21 HO3 CONECT C4 3 N2 C5 C22 CONECT N4 3 C10 C11 HN4 CONECT O4 1 C21 CONECT C5 3 O1 N3 C4 CONECT N5 3 C14 C15 HN5 CONECT O5 2 C3 C22 CONECT C6 4 N3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N3 C8 C10 H9 CONECT C10 3 O2 N4 C9 CONECT C11 4 N4 C12 C21 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C20 CONECT C14 3 N5 C13 H14 CONECT C15 3 N5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C15 C19 CONECT C21 3 O3 O4 C11 CONECT C22 3 C4 O5 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 END HET CO9 57 HETNAM CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-P HETNAM 2 CO9 ROLYL-L-TRYPTOPHAN FORMUL CO9 C22 H25 N5 O5 RESIDUE COA 84 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P HS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS1 1 S1P END HET COA 84 HETNAM COA COENZYME A FORMUL COA C21 H36 N7 O16 P3 S1 RESIDUE COB 183 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT C1A 4 CO H1A1 H1A2 H1A3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P xxCONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A END HET COB 183 HETNAM COB CO-METHYLCOBALAMIN FORMUL COB C63 H91 Co1 N13 O14 P1 1+ RESIDUE COC 43 CONECT C1 4 O5 H2 H3 H4 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C10 C29 H9 CONECT C10 4 C8 N12 C18 H11 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 C21 H19 H20 CONECT C21 4 C18 C24 H22 H23 CONECT C24 4 N12 C21 C26 H25 CONECT C26 4 C24 C29 H27 H28 CONECT C29 4 C8 C26 O1 H30 CONECT O1 2 C29 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C13 CONECT C5 3 C4 C7 H6 CONECT C7 3 C5 C9 H8 CONECT C9 3 C7 C11 H10 CONECT C11 3 C9 C13 H12 CONECT C13 3 C4 C11 H14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H30 1 C29 CONECT H6 1 C5 CONECT H8 1 C7 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H14 1 C13 END HET COC 43 HETNAM COC COCAINE FORMUL COC C17 H21 N1 O4 RESIDUE COD 79 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N10 CONECT C5 3 C4 C6 N8 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 HN71 HN72 CONECT N8 2 C5 C9 CONECT C9 3 N8 N10 HC9 CONECT N10 3 C4 C9 C11 CONECT C11 4 N10 C12 O17 HC11 CONECT C12 4 C11 O13 C14 HC12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 O15 C16 HC14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 O17 C18 HC16 CONECT O17 2 C11 C16 CONECT C18 4 C16 O19 H181 H182 CONECT O19 2 C18 P20 CONECT P20 4 O19 O21 O22 O23 CONECT O21 2 P20 HO21 CONECT O22 1 P20 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 HC32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S44 H431 H432 CONECT S44 2 C43 HS44 CONECT HC2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HO13 1 O13 CONECT HC14 1 C14 CONECT HO15 1 O15 CONECT HC16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 xxCONECT HO21 1 O21 xxCONECT HO25 1 O25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HS44 1 S44 END HET COD 79 HETNAM COD DEPHOSPHO COENZYME A FORMUL COD C21 H35 N7 O13 P2 S1 RESIDUE COE 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 O8 H7 CONECT O8 2 C7 C8A CONECT C8A 3 N1 C4A O8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C10 C14 CONECT C10 4 N10 H101 H102 H103 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET COE 54 HETNAM COE FURO[2,3D]PYRIMIDINE ANTIFOLATE FORMUL COE C20 H22 N6 O6 RESIDUE COF 92 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1I CONECT C1I 4 S1P C2I HI11 HI12 CONECT C2I 3 C1I O1I C3I CONECT O1I 1 C2I CONECT C3I 4 C2I F1I F2I F3I CONECT F1I 1 C3I CONECT F2I 1 C3I CONECT F3I 1 C3I CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HI11 1 C1I CONECT HI12 1 C1I END HET COF 92 HETNAM COF TRIFLUOROACETONYL COENZYME A FORMUL COF C24 H37 F3 N7 O17 P3 S1 RESIDUE COG 46 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7B N6' CONECT C7B 3 C6B C8' H7' CONECT C8A 3 C4A N1' C8' CONECT C21 4 O2' H211 H212 H213 CONECT C7' 4 C1' N6' H7'1 H7'2 CONECT C61 4 N6' H611 H612 H613 CONECT C1' 3 C7' C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT C51 4 O5' H511 H512 H513 CONECT C6' 3 C1' C5' H6' CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT C8' 3 C7B C8A H8' CONECT O2' 2 C21 C2' CONECT O5' 2 C5' C51 CONECT N6' 3 C6B C7' C61 CONECT H5' 1 C5B CONECT H7' 1 C7B CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H6' 1 C6' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H8' 1 C8' END HET COG 46 HETNAM COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO] HETNAM 2 COG QUINAZOLINE FORMUL COG C18 H21 N5 O2 RESIDUE COH 75 CONECT CO 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 CO C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 CO C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 CO C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 CO C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET COH 75 HETNAM COH PROTOPORPHYRIN IX CONTAINING CO FORMUL COH C34 H32 Co1 N4 O4 RESIDUE COI 19 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET COI 19 HETSYN COI alpha-ketoisocaproic acid HETNAM COI 2-OXO-4-METHYLPENTANOIC ACID FORMUL COI C6 H10 O3 RESIDUE COJ 123 CONECT O44 1 C43 CONECT C13 4 C48 C14 C12 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 H52 CONECT C14 3 C13 C15 N23 CONECT C43 3 O44 O45 C42 CONECT O45 2 C43 H45 CONECT C9 3 C10 N22 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C13 C11 C46 C47 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C18 4 C60 C19 C17 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 O62 CONECT O63 2 C61 H63 CONECT O62 1 C61 CONECT C19 4 C18 N24 C1 H19 CONECT O58 1 C57 CONECT C15 3 C14 C16 C64 CONECT O59 2 C57 H59 CONECT C16 3 C15 C17 N24 CONECT C17 4 C18 C16 C54 C55 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 O58 O59 C56 CONECT C42 4 C43 C41 H421 H422 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C27 C2 H261 H262 CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT C3 4 C30 C2 C4 H31 CONECT C30 4 C3 C31 H301 H302 CONECT C2 4 C25 C26 C3 C1 CONECT C64 4 C15 H641 H642 H643 CONECT N21 3 C1 C4 H21 CONECT N22 2 C9 C6 CONECT N23 2 C14 C11 CONECT N24 2 C19 C16 CONECT C1 4 C19 C2 N21 C20 CONECT C20 4 C1 H201 H202 H203 CONECT C31 4 C30 C32 H311 H312 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C38 C7 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C42 C8 H411 H412 CONECT C7 4 C36 C37 C8 C6 CONECT C32 3 C31 O34 O33 CONECT O34 2 C32 H34 CONECT O33 1 C32 CONECT C4 3 C3 N21 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C7 C5 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H52 1 O52 CONECT H45 1 O45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H63 1 O63 CONECT H19 1 C19 CONECT H59 1 O59 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 O29 CONECT H31 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H21 1 N21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H34 1 O34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET COJ 123 HETNAM COJ HYDROGENOBYRINIC ACID FORMUL COJ C45 H60 N4 O14 RESIDUE COK 92 CONECT N6A 3 C6A HN61 HN62 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A O4B C2B H1' CONECT O4B 2 C1B C4B CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O8A O9A O7A CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O7A 2 P3B HO7 CONECT C4B 4 O4B C3B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H121 H122 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P S49 CONECT S49 2 S1P C50 CONECT C50 4 S49 C51 H501 H502 CONECT C51 4 C50 O52 H511 H512 CONECT O52 2 C51 H52 CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C2A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B xxCONECT HO9 1 O9A xxCONECT HO7 1 O7A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO2 1 O2A xxCONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 O52 END HET COK 92 HETSYN COK S-(THIOETHYLHYDROXY)COENZYME A HETNAM COK [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 COK HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY- HETNAM 3 COK 4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPRO HETNAM 4 COK PYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHA HETNAM 5 COK TE FORMUL COK C23 H40 N7 O17 P3 S2 RESIDUE COL 27 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 S1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET COL 27 HETNAM COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN- HETNAM 2 COL 3-CARBOXYLIC ACID FORMUL COL C10 H9 N1 O5 S2 RESIDUE COM 13 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 S2 H21 H22 CONECT S1 2 C1 HS1 CONECT S2 4 C2 O1S O2S O3S CONECT O1S 1 S2 CONECT O2S 1 S2 CONECT O3S 2 S2 HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 CONECT HOS3 1 O3S END HET COM 13 HETNAM COM 1-THIOETHANESULFONIC ACID FORMUL COM C2 H6 O3 S2 RESIDUE CON 17 CONECT CO 4 N1 N2 N3 N4 CONECT N1 4 CO HN11 HN12 HN13 CONECT N2 4 CO HN21 HN22 HN23 CONECT N3 4 CO HN31 HN32 HN33 CONECT N4 4 CO HN41 HN42 HN43 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET CON 17 HETNAM CON COBALT TETRAAMMINE ION FORMUL CON Co1 H12 N4 3+ RESIDUE COO 93 CONECT C13 4 C11 O1 C1 H13 CONECT C11 4 C13 C14 C12 C15 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT O6A 2 C12 P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A H5A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O2A O1A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A H1A CONECT O5X 2 P1A C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O9A O7A O8A CONECT O9A 1 P3X CONECT O7A 2 P3X H7A CONECT O8A 2 P3X H2 CONECT C2X 4 C3X O2X C1X H2X CONECT O2X 2 C2X H1 CONECT C1X 4 O4X C2X N9A H1X CONECT N9A 3 C1X C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT O1 2 C13 HO1 CONECT C1 3 C13 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H51 H52 CONECT C6 4 C5 S1 H61 H62 CONECT S1 2 C6 C7 CONECT C7 3 S1 O4 C8 CONECT O4 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C15 4 C11 H151 H152 H153 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT H5A 1 O5A xxCONECT H1A 1 O1A CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2X 1 C2X CONECT H1 1 O2X CONECT H3X 1 C3X xxCONECT H7A 1 O7A CONECT H2 1 O8A END HET COO 93 HETNAM COO CROTONYL COENZYME A FORMUL COO C25 H40 N7 O17 P3 S1 RESIDUE COP 69 CONECT C3 3 N4 N3 N2 CONECT C1 3 C10 N2 N1 CONECT C10 3 C1 C5 N9 CONECT C8 3 C7 C11 N9 CONECT C7 3 C8 N6 H7 CONECT C5 3 C10 N4 N6 CONECT C11 4 C8 N12 H111 H112 CONECT C13 3 C18 C14 N12 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C19 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C19 3 C16 N20 O19 CONECT C21 4 C24 C27 N20 H21 CONECT C24 3 C21 O24 O25 CONECT C27 4 C21 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N4 2 C3 C5 CONECT N3 3 C3 HN31 HN32 CONECT N2 2 C3 C1 CONECT N1 3 C1 HN11 HN12 CONECT N9 2 C10 C8 CONECT N6 2 C7 C5 CONECT N12 3 C11 C13 HN2 CONECT N20 3 C19 C21 HN0 CONECT O19 1 C19 CONECT O24 1 C24 CONECT O25 2 C24 HO5 CONECT N30 3 C29 C31 HN3 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C38 C34 CONECT C38 3 C33 C37 C39 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C39 3 C38 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N12 CONECT HN0 1 N20 CONECT HO5 1 O25 CONECT HN3 1 N30 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HO1 1 O41 END HET COP 69 HETSYN COP PT523 HETNAM COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AM HETNAM 2 COP INO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID FORMUL COP C27 H27 N9 O6 RESIDUE COQ 45 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7' N9' CONECT C7' 3 C6B N8' H7' CONECT C8A 3 C4A N1' N8' CONECT C9' 4 C1' N9' H9'1 H9'2 CONECT C1' 3 C9' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C31 4 O3' H311 H312 H313 CONECT C51 4 O5' H511 H512 H513 CONECT CN' 4 N9' HCN1 HCN2 HCN3 CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N8' 2 C7' C8A CONECT N9' 3 C6B C9' CN' CONECT O3' 2 C3' C31 CONECT O5' 2 C5' C51 CONECT H5' 1 C5B CONECT H7' 1 C7' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HCN1 1 CN' CONECT HCN2 1 CN' CONECT HCN3 1 CN' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET COQ 45 HETNAM COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO] HETNAM 2 COQ PYRIDO[2,3-D]PYRIMIDINE FORMUL COQ C17 H20 N6 O2 RESIDUE COR 42 CONECT C1 4 C2 C1A H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 C1B H51 H52 CONECT C1A 3 C1 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C5 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET COR 42 HETNAM COR 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE FORMUL COR C17 H22 N2 O1 RESIDUE COS 85 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P S'P CONECT S'P 2 S1P HS'P CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS'P 1 S'P END HET COS 85 HETNAM COS COENZYME A PERSULFIDE FORMUL COS C21 H36 N7 O16 P3 S2 RESIDUE COT 111 CONECT C1T 4 CGT C2T H1T1 H1T2 CONECT CGT 3 C1T C11 C14 CONECT C11 3 CGT C12 C13 CONECT C12 3 C11 N11 C15 CONECT C13 3 C11 C16 HE3 CONECT C14 3 CGT N11 HD1 CONECT N11 3 C12 C14 HNE CONECT C15 3 C12 C17 HZ2 CONECT C16 3 C13 C17 HZ3 CONECT C17 3 C15 C16 HH2 CONECT S 2 C6T C1P CONECT C6T 4 S C4T H6T1 H6T2 CONECT C4T 3 C6T O5T N3T CONECT O5T 1 C4T CONECT N3T 3 C4T C2T HN3T CONECT C2T 4 C1T N3T H2T1 H2T2 CONECT O11 2 PB CGP CONECT PB 4 O11 O12 O13 O14 CONECT O12 2 PB HOB CONECT O13 1 PB CONECT O14 2 PB PA CONECT O3B 2 C3B PC CONECT PA 4 O14 O15 O16 O5B CONECT O15 1 PA CONECT O16 2 PA HOA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B HC51 HC52 CONECT C4B 4 C5B C3B O4B HC4 CONECT C3B 4 O3B C4B C2B HC3 CONECT O2B 2 C2B HO2 CONECT O4B 2 C4B C1B CONECT PC 4 O3B O17 O18 O19 CONECT O17 2 PC HOC1 CONECT O18 2 PC HOC2 CONECT O19 1 PC CONECT C2B 4 C3B O2B C1B HC2 CONECT C1B 4 O4B C2B N9A HC1 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HC8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HCA2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N3P 3 C4P C2P HN3 CONECT C4P 3 N3P O5P C6P CONECT O5P 1 C4P CONECT C6P 4 C4P C7P H6P1 H6P2 CONECT C7P 4 C6P N8P H7P1 H7P2 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P OAP CBP CONECT OAP 1 C9P CONECT CBP 4 C9P OCP CDP H11P CONECT OCP 2 CBP HO12 CONECT CDP 4 CBP CGP CEP CFP CONECT CGP 4 O11 CDP H161 H162 CONECT CEP 4 CDP H141 H142 H143 CONECT CFP 4 CDP H151 H152 H153 CONECT C2P 4 N3P C1P H2P1 H2P2 CONECT C1P 4 S C2P H1P1 H1P2 CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT HE3 1 C13 CONECT HD1 1 C14 CONECT HNE 1 N11 CONECT HZ2 1 C15 CONECT HZ3 1 C16 CONECT HH2 1 C17 CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT HN3T 1 N3T CONECT H2T1 1 C2T CONECT H2T2 1 C2T xxCONECT HOB 1 O12 xxCONECT HOA 1 O16 CONECT HC51 1 C5B CONECT HC52 1 C5B CONECT HC4 1 C4B CONECT HC3 1 C3B CONECT HO2 1 O2B xxCONECT HOC1 1 O17 xxCONECT HOC2 1 O18 CONECT HC2 1 C2B CONECT HC1 1 C1B CONECT HC8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HCA2 1 C2A CONECT HN3 1 N3P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT HN8 1 N8P CONECT H11P 1 CBP CONECT HO12 1 OCP CONECT H161 1 CGP CONECT H162 1 CGP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H151 1 CFP CONECT H152 1 CFP CONECT H153 1 CFP CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P END HET COT 111 HETNAM COT COA-S-ACETYL TRYPTAMINE FORMUL COT C33 H48 N9 O17 P3 S1 RESIDUE COU 17 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET COU 17 HETSYN COU 2H-1-BENZOPYRAN-2-ONE HETNAM COU COUMARIN FORMUL COU C9 H6 O2 RESIDUE COV 76 CONECT C1 4 C2 C10 O1 H1 CONECT C20 4 C17 C21 C22 O21 CONECT C2 4 C1 C3 H2 H2A CONECT C25 4 C26 C27 C24 O25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C20 C13 C16 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT O3 2 C3 HO3 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C25 C23 H24 H24A CONECT C28 4 C23 O21 H28 H28A CONECT O1 2 C1 HO1 CONECT O21 2 C20 C28 CONECT O25 2 C25 HO25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO1 1 O1 CONECT HO25 1 O25 END HET COV 76 HETNAM COV (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2 HETNAM 2 COV -methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoa HETNAM 3 COV ndrosta-5,7,10-triene-1,3-diol FORMUL COV C28 H44 O4 RESIDUE COW 98 CONECT O31 1 P3 CONECT P3 4 O31 O33 O32 O3' CONECT O33 2 P3 HO33 CONECT O32 2 P3 HO32 CONECT O3' 2 P3 C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 HO21 CONECT O22 1 P2 CONECT O7 2 P2 C8B CONECT C8B 4 O7 C8A H8B H8BA CONECT C8A 4 C8B C89 C88 C87 CONECT C89 4 C8A H89 H89A H89B CONECT C88 4 C8A H88 H88A H88B CONECT C87 4 C8A O83 C86 H87 CONECT O83 2 C87 HO83 CONECT C86 3 C87 O82 N82 CONECT O82 1 C86 CONECT N82 3 C86 C85 HN82 CONECT C85 4 N82 C84 H85 H85A CONECT C84 4 C85 C83 H84 H84A CONECT C83 3 C84 O81 N81 CONECT O81 1 C83 CONECT N81 3 C83 C82 HN81 CONECT C82 4 N81 C81 H82 H82A CONECT C81 4 C82 S H81 H81A CONECT S 2 C81 C78 CONECT C78 3 S O79 C77 CONECT O79 1 C78 CONECT C77 3 C78 C72 C76 CONECT C72 3 C77 N71 C73 CONECT N71 3 C72 HN71 HN7A CONECT C76 3 C77 C75 H76 CONECT C75 3 C76 C74 H75 CONECT C74 3 C75 C73 H74 CONECT C73 3 C72 C74 H73 xxCONECT HO33 1 O33 xxCONECT HO32 1 O32 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO11 1 O11 xxCONECT HO21 1 O21 CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H89B 1 C89 CONECT H88 1 C88 CONECT H88A 1 C88 CONECT H88B 1 C88 CONECT H87 1 C87 CONECT HO83 1 O83 CONECT HN82 1 N82 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT HN81 1 N81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT HN71 1 N71 CONECT HN7A 1 N71 CONECT H76 1 C76 CONECT H75 1 C75 CONECT H74 1 C74 CONECT H73 1 C73 END HET COW 98 HETNAM COW Anthraniloyl-coenzyme A FORMUL COW C28 H41 N8 O17 P3 S1 RESIDUE COX 36 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 O3 CONECT C9 4 C8 H91 H92 H93 CONECT O3 2 C8 N2 CONECT N2 2 O3 C10 CONECT C10 3 C7 N2 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET COX 36 HETSYN COX VALDECOXIB HETNAM COX 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE FORMUL COX C16 H14 N2 O3 S1 RESIDUE COY 212 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 4 N22 C5 C7 H66 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 4 N23 C10 C12 H111 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 4 N24 C15 C17 H116 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H119 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT C71 4 C72 N9A H711 H712 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 H731 H732 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 CO C74 H751 H752 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A C5A N1A CONECT C5A 3 C6A N7A C4A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C71 C8A C4A CONECT C4A 3 C5A N9A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H66 1 C6 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H116 1 C16 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H119 1 C19 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P xxCONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H2A 1 C2A END HET COY 212 HETNAM COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN FORMUL COY C72 H106 Co1 N18 O14 P1 1+ RESIDUE COZ 84 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P HS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS1 1 S1P END HET COZ 84 HETNAM COZ COENZYME A FORMUL COZ C21 H36 N7 O16 P3 S1 RESIDUE CP 12 CONECT N 3 C HN1 HN2 CONECT C 3 N O O4P CONECT O 1 C CONECT O4P 2 C P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN1 1 N CONECT HN2 1 N xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET CP 12 HETNAM CP PHOSPHORIC ACID MONO(FORMAMIDE)ESTER FORMUL CP C1 H4 N1 O5 P1 RESIDUE CP0 81 CONECT N1 2 C13 C2 CONECT N4 3 C3 C23 C5 CONECT O1 1 C37 CONECT O2 2 C10 C37 CONECT O18 1 C23 CONECT O19 2 C17 C21 CONECT O22 1 C21 CONECT O23 2 C20 H23 CONECT C13 3 N1 C8 C12 CONECT C10 3 O2 C9 C11 CONECT C14 3 C3 C15 H14 CONECT C6 3 C7 C2 C5 CONECT C8 3 C13 C7 C9 CONECT C7 3 C6 C8 C31 CONECT C37 3 O1 O2 N2 CONECT C3 3 N4 C14 C2 CONECT C9 3 C10 C8 H9 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C2 3 N1 C6 C3 CONECT C16 3 C15 C23 C17 CONECT C15 3 C14 C16 C20 CONECT C23 3 N4 O18 C16 CONECT C17 4 O19 C16 H171 H172 CONECT C5 4 N4 C6 H51 H52 CONECT C21 3 O19 O22 C20 CONECT C28 4 C20 C33 H281 H282 CONECT C20 4 O23 C15 C21 C28 CONECT C31 4 C7 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT N2 3 C37 C22 C26 CONECT N3 3 C24 C29 C35 CONECT C25 4 C24 C26 H251 H252 CONECT C22 4 N2 C36 H221 H222 CONECT C24 4 N3 C25 C36 H24 CONECT C26 4 N2 C25 H261 H262 CONECT C29 4 N3 C34 H291 H292 CONECT C34 4 C29 C30 H341 H342 CONECT C35 4 N3 C27 H351 H352 CONECT C27 4 C35 C30 H271 H272 CONECT C30 4 C34 C27 H301 H302 CONECT C36 4 C22 C24 H11A H12A CONECT H23 1 O23 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H11A 1 C36 CONECT H12A 1 C36 END HET CP0 81 HETSYN CP0 IRINOTECAN, CPT-11 HETNAM CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAH HETNAM 2 CP0 YDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL HETNAM 3 CP0 1,4'-BIPIPERIDINE-1'-CARBOXYLATE FORMUL CP0 C33 H38 N4 O6 RESIDUE CP1 37 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' H1'1 H1'2 H1'3 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CP1 37 HETNAM CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL CP1 C11 H17 N5 O4 RESIDUE CP2 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 HC21 HC22 CONECT C3 4 C2 C4 CL5 HC31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT CL5 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET CP2 11 HETNAM CP2 1,2-DICHLORO-PROPANE FORMUL CP2 C3 H6 Cl2 RESIDUE CP3 92 CONECT O2R 2 C63 HOR CONECT C63 3 O2R O1R C62 CONECT O1R 1 C63 CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C18 H611 H612 CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C16 HN4 CONECT C20 4 C19 C1 H201 H202 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 HN3 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O2M O1M CONECT O2M 2 C53 HOM CONECT O1M 1 C53 CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 H811 H812 H813 CONECT C11 3 N23 C12 C10 CONECT C10 4 C11 C6 H101 H102 CONECT C6 3 C10 N22 C7 CONECT N22 3 C6 C9 HN2 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 HO8 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 4 C9 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 HN1 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HO3 CONECT HOR 1 O2R CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN4 1 N24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN3 1 N23 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT HOM 1 O2M CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N22 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO8 1 O28 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N21 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HO3 1 O23 END HET CP3 92 HETNAM CP3 COPROPORPHYRIN III FORMUL CP3 C36 H44 N4 O8 RESIDUE CP4 58 CONECT C0 3 C1 C2 C3 CONECT C1 3 C0 N4 C5 CONECT C2 3 C0 C6 H2 CONECT C3 3 C0 C7 H3 CONECT N4 3 C1 C6 HN4 CONECT C5 3 C1 C8 H5 CONECT C6 3 C2 N4 C9 CONECT C7 3 C3 C8 CL10 CONECT C8 3 C5 C7 H8 CONECT C9 3 C6 N11 O12 CONECT CL10 1 C7 CONECT N11 3 C9 C13 H11 CONECT O12 1 C9 CONECT C13 4 N11 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 O24 CONECT C23 3 C22 N25 C26 CONECT O24 1 C22 CONECT N25 3 C23 C27 H25 CONECT C26 3 C23 C28 H26 CONECT C27 3 N25 C28 C29 CONECT C28 3 C26 C27 C30 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 CL33 CONECT CL33 1 C32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET CP4 58 HETSYN CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ET HETSYN 2 CP4 HOXY)ETHANE HETNAM CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLEN HETNAM 2 CP4 E GLYCOL FORMUL CP4 C24 H24 Cl2 N4 O4 RESIDUE CP5 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C9 CONECT C8 3 C7 O1 H8 CONECT C9 3 C7 O4 O5 CONECT O1 2 C8 P1 CONECT P1 3 O1 O2 O3 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 1 C9 CONECT O5 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 END HET CP5 21 HETNAM CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE FORMUL CP5 C9 H6 O5 P1 1- RESIDUE CP6 30 CONECT N1 2 C2 C3 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 N13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C3 H131 H132 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT CL1 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET CP6 30 HETSYN CP6 PYRIMETHAMINE HETNAM CP6 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE FORMUL CP6 C12 H13 Cl1 N4 RESIDUE CP7 30 CONECT N1 2 C2 C3 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 N13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C3 H131 H132 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET CP7 30 HETNAM CP7 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE FORMUL CP7 C12 H14 N4 RESIDUE CP8 46 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 S7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT C6 4 C2 S7 H6C1 H6C2 CONECT S7 4 N3 C6 O11 O12 CONECT C8 4 N3 H8C1 H8C2 H8C3 CONECT C9 3 C4 C10 H9 CONECT C10 3 C5 C9 C13 CONECT O11 1 S7 CONECT O12 1 S7 CONECT C13 4 C10 C14 O15 H13 CONECT C14 4 C13 N16 H141 H142 CONECT O15 2 C13 C17 CONECT N16 3 C14 C18 C19 CONECT C17 4 O15 C19 H171 H172 CONECT C18 4 N16 C20 H181 H182 CONECT C19 3 N16 C17 O21 CONECT C20 3 C18 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 C24 H22 CONECT C23 3 C20 C25 H23 CONECT C24 3 C22 C26 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C24 C25 H26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET CP8 46 HETSYN CP8 CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DI HETSYN 2 CP8 HYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE HETNAM CP8 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'- HETNAM 2 CP8 ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID FORMUL CP8 C19 H20 N2 O4 S1 RESIDUE CP9 43 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 O27 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 C9 CONECT C5 3 S1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N3 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C14 C18 C21 CONECT C18 3 N17 N19 C26 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 C25 CONECT C21 3 N17 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 4 C18 H261 H262 H263 CONECT O27 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET CP9 43 HETSYN CP9 CP-94,707 HETNAM CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BE HETNAM 2 CP9 NZOTHIAZOL-2-ONE FORMUL CP9 C21 H16 N4 O1 S1 RESIDUE CPA 62 CONECT P 4 O1P O2P O3D O5B CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5D 2 C5X HO5C CONECT C5X 4 O5D C4X H51C H52C CONECT C4X 4 C5X O4D C3X H4D CONECT O4D 2 C4X C1X CONECT C3X 4 C4X O3D C2X H3D CONECT O3D 2 P C3X CONECT C2X 4 C3X C1X H21C H22C CONECT C1X 4 O4D C2X N1C H1D CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C N3C O2C CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C CC5 N4C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT O2C 1 CC2 CONECT N4C 3 CC4 H41C H42C CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B C1B H21A H22A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A xxCONECT HOP2 1 O2P CONECT HO5C 1 O5D CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4D 1 C4X CONECT H3D 1 C3X CONECT H21C 1 C2X CONECT H22C 1 C2X CONECT H1D 1 C1X CONECT H5C 1 CC5 CONECT H6C 1 CC6 CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H21A 1 C2B CONECT H22A 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A END HET CPA 62 HETNAM CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE FORMUL CPA C19 H25 N8 O9 P1 RESIDUE CPB 48 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C16 C12 CONECT C16 4 N1 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 C8 H141 CONECT C13 4 C14 C12 O3 H131 CONECT C12 4 N1 C13 H121 H122 CONECT C8 3 C14 C9 C7 CONECT C9 3 C8 O1 C10 CONECT O1 2 C9 C2 CONECT C2 3 O1 C3 C21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 O4 C10 CONECT O4 1 C4 CONECT C10 3 C9 C4 C5 CONECT C5 3 C10 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 C7 H61 CONECT C7 3 C8 C6 O7 CONECT O7 2 C7 HO7 CONECT C21 3 C2 C22 C26 CONECT C22 3 C21 CL1 C23 CONECT CL1 1 C22 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT O3 2 C13 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H131 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31 1 C3 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT HO7 1 O7 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT HO3 1 O3 END HET CPB 48 HETSYN CPB FLAVOPIRIDOL HETNAM CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL HETNAM 2 CPB -PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE FORMUL CPB C21 H20 Cl1 N1 O5 RESIDUE CPC 20 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N CB CG1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CA CB HG13 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB 1 CB CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CPC 20 HETNAM CPC 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID FORMUL CPC C6 H11 N1 O2 RESIDUE CPD 84 CONECT C1 4 C2 CL1 CL2 H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 O2 H41 H42 CONECT C5 4 C3 C6 O5 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 N2 CONECT C12 4 C13 P H121 H122 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 N3 CONECT C19 3 C20 N3 O8 CONECT C20 4 C19 F1 F2 F3 CONECT C21 3 N4 N5 O7 CONECT C22 4 C23 N5 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C25 N4 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N6 H261 H262 CONECT C27 4 N6 H271 H272 H273 CONECT C28 4 N6 H281 H282 H283 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C11 O3 O4 CONECT N3 3 C18 C19 HN3 CONECT N4 3 C21 C24 P CONECT N5 3 C21 C22 HN5 CONECT N6 3 C26 C27 C28 CONECT O1 1 C2 CONECT O2 2 C4 HO2 CONECT O3 1 N2 CONECT O4 1 N2 CONECT O5 2 C5 P CONECT O6 1 P CONECT O7 1 C21 CONECT O8 1 C19 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT F1 1 C20 CONECT F2 1 C20 CONECT F3 1 C20 CONECT P 4 C12 N4 O5 O6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HO2 1 O2 END HET CPD 84 HETNAM CPD [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-T HETNAM 2 CPD RIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIH HETNAM 3 CPD YDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ES HETNAM 4 CPD TER FORMUL CPD C28 H36 Cl2 F3 N6 O8 P1 RESIDUE CPF 42 CONECT O2 2 C3 HO2 CONECT C3 3 O2 O1 C2 CONECT O1 1 C3 CONECT C2 3 C3 C1 C4 CONECT C1 3 C2 N1 H1 CONECT N1 3 C1 C10 C11 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 N2 C7 CONECT N2 3 C8 C17 C14 CONECT C17 4 N2 C16 H171 H172 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C15 HN3 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 N2 C15 H141 H142 CONECT C7 3 C8 F1 C6 CONECT F1 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 3 C2 C5 O3 CONECT O3 1 C4 CONECT C11 4 N1 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET CPF 42 HETSYN CPF ciprofloxacin HETNAM CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYD HETNAM 2 CPF ROQUINOLINE-3-CARBOXYLIC ACID FORMUL CPF C17 H18 F1 N3 O3 RESIDUE CPG 38 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOP2 CONECT O3A 2 PA HOP3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2A xxCONECT HOP3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CPG 38 HETNAM CPG GUANOSINE-5'-PHOSPHATE FORMUL CPG C10 H14 N5 O8 P1 RESIDUE CPH 54 CONECT C1 3 O1 C2 C9A CONECT O1 1 C1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H4 H4A CONECT C5 3 C6 C5A H5 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 CC7 CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C9 3 O9 C8A C9A CONECT O9 2 C9 HO9 CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 C1' CME CONECT C10 3 C4A C5A H10 CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 C4 C10 C9A CONECT C5' 4 C4' H5' H5'A H5'B CONECT C5A 3 C5 C10 C8A CONECT C8A 3 C8 C9 C5A CONECT C9A 3 C1 C9 C4A CONECT CC7 4 C7 HC7 HC7A HC7B CONECT O6 2 C6 HO6 CONECT O2 2 C2 HO2 CONECT CME 4 O1' HME HMEA HMEB CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT HC7 1 CC7 CONECT HC7A 1 CC7 CONECT HC7B 1 CC7 CONECT HO6 1 O6 CONECT HO2 1 O2 CONECT HME 1 CME CONECT HMEA 1 CME CONECT HMEB 1 CME END HET CPH 54 HETSYN CPH None HETNAM CPH (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydr HETNAM 2 CPH oxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D- HETNAM 3 CPH xylulose FORMUL CPH C21 H24 O9 RESIDUE CPI 20 CONECT N 3 CE CA H CONECT CE 4 N CD HE2 HE3 CONECT CD 4 CE CG HD2 HD3 CONECT CG 4 CD CB HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD2 1 CD CONECT HD3 1 CD CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET CPI 20 HETNAM CPI 6-CARBOXYPIPERIDINE FORMUL CPI C6 H11 N1 O2 RESIDUE CPJ 54 CONECT O31 2 C29 H31 CONECT C29 3 O31 O30 C26 CONECT O30 1 C29 CONECT C26 4 C29 O27 C32 O25 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 H281 H282 CONECT C32 4 C26 H321 H322 H323 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N17 CONECT O21 1 C20 CONECT N17 3 C20 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O13 O11 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C2 C4 H3 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 H101 H102 H103 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT H31 1 O31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 N14 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO8 1 O8 END HET CPJ 54 HETNAM CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCA HETNAM 2 CPJ RBAMOYL}-ETHANE FORMUL CPJ C16 H24 N2 O12 RESIDUE CPK 58 CONECT O30 2 C29 H30 CONECT C29 3 O30 O31 C26 CONECT O31 1 C29 CONECT C26 4 C29 O27 C32 O25 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 H281 H282 CONECT C32 4 C26 H321 H322 H323 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N17 CONECT O21 1 C20 CONECT N17 3 C20 C16 C18 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N14 H191 H192 CONECT N14 3 C15 C19 C12 CONECT C12 3 N14 O13 O11 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C2 C4 H3 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 H101 H102 H103 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT H30 1 O30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO9 1 O9 END HET CPK 58 HETNAM CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCAR HETNAM 2 CPK BONYL}-PIPERAZINE FORMUL CPK C18 H26 N2 O12 RESIDUE CPL 132 CONECT C1 4 C2 O3P HC11 HC12 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 HC31 HC32 CONECT C4 4 C5 O4P HC41 HC42 CONECT C5 4 C4 N HC51 HC52 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT C8 4 N HC81 HC82 HC83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET CPL 132 HETSYN CPL PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE HETNAM CPL 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL CPL C42 H80 N1 O8 P1 RESIDUE CPM 32 CONECT CA1 4 CA S HA11 HA12 CONECT CA 4 CA1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT S 4 CA1 N1 N2 CM CONECT N1 2 S HN1 CONECT N2 2 S HN2 CONECT CM 4 S HM1 HM2 HM3 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET CPM 32 HETNAM CPM S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE FORMUL CPM C11 H16 N2 O2 S1 RESIDUE CPN 35 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CPN 35 HETNAM CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL CPN C10 H16 N5 O4 1+ RESIDUE CPO 108 CONECT C1 3 C2 O1 N3 CONECT C2 4 C1 C3 N2 H21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C5 C6 O2 CONECT C6 3 N1 O3 C16 CONECT O1 1 C1 CONECT N2 3 C2 C7 HN21 CONECT O2 2 N1 FE CONECT O3 2 C6 FE CONECT C7 3 N2 C8 O4 CONECT C8 4 C7 C9 N3 H81 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N4 H111 H112 CONECT O4 1 C7 CONECT N3 3 C1 C8 HN31 CONECT C12 4 C13 H121 H122 H123 CONECT C13 3 C12 C14 C16 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O5 H151 H152 CONECT O5 2 C15 H05 CONECT C16 3 C6 C13 H161 CONECT N4 3 C11 C17 O7 CONECT C17 3 N4 C18 O8 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 CJ' CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O6 H211 H212 CONECT O6 2 C21 C23 CONECT O7 2 FE N4 CONECT O8 2 FE C17 CONECT C23 3 O6 C24 O10 CONECT C24 4 C23 C25 N6 H241 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N5 H271 H272 CONECT N5 3 C27 C28 O11 CONECT C28 3 N5 C29 O12 CONECT C29 3 C28 C30 H292 CONECT C30 3 C29 C31 C33 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 O9 H321 H322 CONECT O9 2 C32 H09 CONECT O10 1 C23 CONECT O11 2 FE N5 CONECT O12 2 FE C28 CONECT C33 4 C30 H331 H332 H333 CONECT N6 3 C24 C34 HN61 CONECT C34 3 N6 O13 C35 CONECT O13 1 C34 CONECT C35 4 C34 H351 H352 H353 CONECT CJ' 4 C19 H191 H192 H193 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN31 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H05 1 O5 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H09 1 O9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HN61 1 N6 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H191 1 CJ' CONECT H192 1 CJ' CONECT H193 1 CJ' END HET CPO 108 HETNAM CPO COPROGEN FORMUL CPO C35 H53 Fe1 N6 O13 RESIDUE CPP 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 C4' H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1' 4 C2' C3' C4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C1' C2' H3'1 H3'2 CONECT C4' 4 C2 C1' H4'1 H4'2 CONECT O1 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET CPP 20 HETNAM CPP 2-CYCLOPROPYLMETHYLENEPROPANAL FORMUL CPP C7 H12 O1 RESIDUE CPQ 135 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C2 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C6 C17 C19 H18 CONECT C19 4 C2 C3 C18 H19 CONECT C20 4 C9 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C57 H231 H232 CONECT O2 2 C13 HO2 CONECT O4 2 C4 HO4 CONECT C57 3 C23 N59 O58 CONECT N59 3 C57 C74 C68 CONECT C74 4 N59 C75 H741 H742 CONECT C75 4 C74 C76 H751 H752 CONECT C76 4 C75 N77 H761 H762 CONECT N77 3 C76 C78 H771 CONECT C78 3 N77 C80 O79 CONECT C80 4 C78 O86 C81 H801 CONECT O86 2 C80 H861 CONECT C81 4 C80 O87 C82 H811 CONECT O87 2 C81 H871 CONECT C82 4 C81 O88 C83 H821 CONECT O88 2 C82 H881 CONECT C83 4 C82 O89 C84 H831 CONECT O89 2 C83 H891 CONECT C84 4 C83 O85 H841 H842 CONECT O85 2 C84 H851 CONECT O79 1 C78 CONECT C68 4 N59 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 N71 H701 H702 CONECT N71 3 C70 C72 H711 CONECT C72 3 N71 C90 O73 CONECT C90 4 C72 O96 C91 H901 CONECT O96 2 C90 H961 CONECT C91 4 C90 O97 C92 H911 CONECT O97 2 C91 H971 CONECT C92 4 C91 O98 C93 H921 CONECT O98 2 C92 H981 CONECT C93 4 C92 O99 C94 H931 CONECT O99 2 C93 H991 CONECT C94 4 C93 O95 H941 H942 CONECT O95 2 C94 H951 CONECT O73 1 C72 CONECT O58 1 C57 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H771 1 N77 CONECT H801 1 C80 CONECT H861 1 O86 CONECT H811 1 C81 CONECT H871 1 O87 CONECT H821 1 C82 CONECT H881 1 O88 CONECT H831 1 C83 CONECT H891 1 O89 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H851 1 O85 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 N71 CONECT H901 1 C90 CONECT H961 1 O96 CONECT H911 1 C91 CONECT H971 1 O97 CONECT H921 1 C92 CONECT H981 1 O98 CONECT H931 1 C93 CONECT H991 1 O99 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 O95 END HET CPQ 135 HETSYN CPQ DEOXY-BIGCHAP HETNAM CPQ N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE FORMUL CPQ C42 H75 N3 O15 RESIDUE CPR 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 CL N1 CONECT CL 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET CPR 36 HETNAM CPR 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE FORMUL CPR C10 H13 Cl1 N4 O7 P1 1+ RESIDUE CPS 100 CONECT C1 4 C2 C12 H1 H1A CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 H10 H10A H10B CONECT C11 4 C2 H11 H11A H11B CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C2 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 O3 H17 CONECT C18 4 C6 C17 C19 H18 CONECT C19 4 C2 C3 C18 H19 CONECT C20 4 C9 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 N1 O1 CONECT C25 4 C26 N1 H25 H25A CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT C28 4 N2 H28 H28A H28B CONECT C29 4 N2 H29 H29A H29B CONECT C30 4 C31 N2 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 S H32 H32A CONECT N1 3 C24 C25 HN1 CONECT N2 4 C27 C28 C29 C30 CONECT O1 1 C24 CONECT O2 2 C13 HO2 CONECT O3 2 C17 HO3 CONECT O4 2 C4 HO4 CONECT O2S 1 S CONECT O3S 1 S CONECT O1S 1 S CONECT S 4 C32 O2S O3S O1S CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H272 1 C27 CONECT H262 1 C26 END HET CPS 100 HETSYN CPS CHAPS HETNAM CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONA HETNAM 2 CPS TE FORMUL CPS C32 H58 N2 O7 S1 RESIDUE CPT 11 CONECT PT1 4 N1 N2 CL2 CL1 CONECT N1 4 PT1 H11 H12 H13 CONECT N2 4 PT1 H21 H22 H23 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT CL2 1 PT1 CONECT CL1 1 PT1 CONECT H13 1 N1 CONECT H23 1 N2 END HET CPT 11 HETSYN CPT diammine(dichloro)platinum HETNAM CPT Cisplatin FORMUL CPT Cl2 H6 N2 Pt1 RESIDUE CPU 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT N1 3 C9 C10 HN1 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 N1 C8 H92 H91 CONECT C10 3 N1 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET CPU 43 HETNAM CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA FORMUL CPU C16 H24 N2 O1 RESIDUE CPV 48 CONECT C 3 O CA' OXT CONECT N 3 CA HN H2 CONECT O 1 C CONECT CA 4 N CB CH H3 CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CH 4 CA OH CB1 HH CONECT OH 2 CH HOH CONECT CZ 4 CE1 CE2 HZ HZA CONECT CA' 4 C CB' CB1 HA' CONECT CB' 4 CA' CG1 CG2 H12 CONECT CB1 4 CH CA' HB1 HB1A CONECT CD1 4 CG CE1 HD1 HD1A CONECT CD2 4 CG CE2 HD2 HD2A CONECT CE1 4 CZ CD1 HE1 HE1A CONECT CE2 4 CZ CD2 HE2 HE2A CONECT CG1 4 CB' HG1 HG1A H25 CONECT CG2 4 CB' HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 N CONECT H3 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HH 1 CH CONECT HOH 1 OH CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HA' 1 CA' CONECT H12 1 CB' CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H25 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET CPV 48 HETSYN CPV (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet HETSYN 2 CPV hyl)hexanoic acid HETNAM CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACI HETNAM 2 CPV D FORMUL CPV C15 H29 N1 O3 RESIDUE CPW 30 CONECT C1 4 N1 C9 H11 H12 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 N2 O1 CONECT N2 3 C2 C5 HN2 CONECT C3 3 N1 C4 C6 CONECT O1 1 C2 CONECT C4 3 C3 C5 C8 CONECT C5 3 N2 C4 O2 CONECT O2 1 C5 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT C9 4 C1 C10 N3 H9 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 HO3 CONECT O4 1 C10 CONECT N3 3 C9 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CPW 30 HETNAM CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[ HETNAM 2 CPW E]PYRIMIDIN-1-YL) PROIONIC ACID FORMUL CPW C10 H13 N3 O4 RESIDUE CPX 70 CONECT O27 1 C26 CONECT C17 4 C16 C12 H171 H172 CONECT C16 4 C17 C12 H161 H162 CONECT C12 4 C17 C16 C10 H12 CONECT C26 3 O27 N4 N3 CONECT N4 3 C26 C29 HN4 CONECT C29 4 N4 C30 C28 H29 CONECT C30 4 C29 C32 H301 H302 CONECT C32 4 C30 C31 H321 H322 CONECT C31 4 C32 C28 H311 H312 CONECT C28 4 C29 C31 H281 H282 CONECT N3 3 C26 C13 HN3 CONECT C13 4 N3 C19 C14 H13 CONECT C19 4 C13 C22 C18 H19 CONECT C22 4 C19 H221 H222 H223 CONECT C18 4 C19 H181 H182 H183 CONECT C14 3 C13 O15 N2 CONECT O15 1 C14 CONECT N2 3 C14 C6 C7 CONECT C6 4 N2 C8 C25 H6 CONECT C8 4 C6 C9 N1 H8 CONECT C9 4 C8 C7 H91 H92 CONECT C7 4 N2 C9 H71 H72 CONECT N1 3 C8 C10 HN1 CONECT C10 3 C12 N1 O11 CONECT O11 1 C10 CONECT C25 4 C6 C24 C23 C20 CONECT C24 3 C25 O5 H24 CONECT O5 1 C24 CONECT C23 4 C25 C21 H231 H232 CONECT C21 4 C23 C20 H211 H212 CONECT C20 4 C25 C21 H201 H202 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H12 1 C12 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 END HET CPX 70 HETNAM CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO HETNAM 2 CPX }-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDIN HETNAM 3 CPX YL]CYCLOPROPANECARBOXAMIDE FORMUL CPX C24 H38 N4 O4 RESIDUE CPY 43 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HCZ1 HCZ2 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 HM1 HM2 CONECT N1 3 CM C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HCZ1 1 CZ CONECT HCZ2 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET CPY 43 HETNAM CPY 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ON HETNAM 2 CPY E FORMUL CPY C15 H24 N2 O2 RESIDUE CPZ 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C4 CONECT C4 3 C6 C2 N3 CONECT C2 3 C4 N1 H2 CONECT N1 2 C2 C5 CONECT C5 3 N1 N3 H5 CONECT N3 3 C4 C5 HN3 CONECT CL 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN3 1 N3 END HET CPZ 19 HETNAM CPZ 4-(4-CHLOROPHENYL)IMIDAZOLE FORMUL CPZ C9 H7 Cl1 N2 RESIDUE CQ0 50 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAQ CONECT CAC 3 CAB CAD CAG CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAR CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAC CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH NAJ NAM CONECT NAJ 3 CAI CAK CAO CONECT CAK 3 NAJ CAL HAK CONECT CAL 3 CAG CAK HAL CONECT NAM 2 CAI NAN CONECT NAN 2 NAM CAO CONECT CAO 3 NAJ NAN CAP CONECT CAP 4 CAO CAX CAY CAZ CONECT CAQ 4 CAB HAQ HAQA HAQB CONECT CAR 3 CAE NAS OAW CONECT NAS 3 CAR CAT HNAS CONECT CAT 4 NAS CAU CAV HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAT CAU HAV HAVA CONECT OAW 1 CAR CONECT CAX 4 CAP HAX HAXA HAXB CONECT CAY 4 CAP HAY HAYA HAYB CONECT CAZ 4 CAP HAZ HAZA HAZB CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HNAS 1 NAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET CQ0 50 HETNAM CQ0 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cy HETNAM 2 CQ0 clopropyl-4-methylbenzamide FORMUL CQ0 C21 H24 N4 O1 RESIDUE CQ1 41 CONECT NY 1 NX CONECT NX 2 NY NW CONECT NW 2 NX CZ CONECT CZ 3 NW CE1 CE2 CONECT CE1 3 CZ CD1 H2 CONECT CD1 3 CE1 CG2 H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG2 H5 CONECT CG2 3 CD1 CD2 CB2 CONECT CB2 3 CG2 CA2 H7 CONECT CA2 3 CB2 N2 C2 CONECT N2 2 CA2 C1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 C1 CONECT CA3 4 N3 C3 H8 H9 CONECT C3 3 CA3 O3 O1 CONECT O3 2 C3 H12 CONECT C1 3 N2 N3 CA1 CONECT CA1 4 C1 N1 CB1 H14 CONECT N1 3 CA1 H15 H16 CONECT CB1 4 CA1 CG1 OG1 H18 CONECT CG1 4 CB1 H19 H20 H21 CONECT OG1 2 CB1 H22 CONECT H2 1 CE1 CONECT H3 1 CD1 CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H7 1 CB2 CONECT H8 1 CA3 CONECT H9 1 CA3 CONECT O1 1 C3 CONECT H12 1 O3 CONECT H14 1 CA1 CONECT H15 1 N1 CONECT H16 1 N1 CONECT H18 1 CB1 CONECT H19 1 CG1 CONECT H20 1 CG1 CONECT H21 1 CG1 CONECT H22 1 OG1 END HET CQ1 41 HETSYN CQ1 PEPTIDE DERIVED CHROMOPHORE HETNAM CQ1 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidoben HETNAM 2 CQ1 zylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic aci HETNAM 3 CQ1 d FORMUL CQ1 C15 H16 N6 O4 RESIDUE CQ2 41 CONECT CG1 4 CB1 H1 H2 H3 CONECT CB1 4 CG1 OG1 CA1 H4 CONECT OG1 2 CB1 H5 CONECT CA1 4 CB1 N1 C1 H6 CONECT N1 3 CA1 H7 H8 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 CA3 C2 CONECT CA3 4 N3 C3 H13 H14 CONECT C3 3 CA3 O3 O1 CONECT O3 1 C3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CB2 3 CA2 CG2 H20 CONECT CG2 3 CB2 CD2 CD1 CONECT CD2 3 CG2 CE2 H21 CONECT CE2 3 CD2 CZ H22 CONECT CZ 3 CE2 NH CE1 CONECT NH 3 CZ H23 H24 CONECT CE1 3 CZ CD1 H25 CONECT CD1 3 CG2 CE1 H26 CONECT H1 1 CG1 CONECT H2 1 CG1 CONECT H3 1 CG1 CONECT H4 1 CB1 CONECT H5 1 OG1 CONECT H6 1 CA1 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H13 1 CA3 CONECT H14 1 CA3 CONECT O1 2 C3 H9 CONECT H20 1 CB2 CONECT H21 1 CD2 CONECT H22 1 CE2 CONECT H23 1 NH CONECT H24 1 NH CONECT H25 1 CE1 CONECT H26 1 CD1 CONECT H9 1 O1 END HET CQ2 41 HETSYN CQ2 PEPTIDE DERIVED CHROMOPHORE HETNAM CQ2 {(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydro HETNAM 2 CQ2 xypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic aci HETNAM 3 CQ2 d FORMUL CQ2 C15 H18 N4 O4 RESIDUE CQA 47 CONECT C1 3 C2 C6 CL CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N2 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N1 H9 CONECT N1 2 C5 C9 CONECT CL 1 C1 CONECT N2 3 C7 C10 HN2 CONECT C10 3 N2 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT O 2 C13 HO CONECT C16 4 C14 N3 H161 H162 CONECT N3 3 C16 C17 C19 CONECT C17 4 N3 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HO 1 O CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CQA 47 HETSYN CQA AMODIAQUINE, FLAVOQUINE HETNAM CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHY HETNAM 2 CQA L]PHENOL FORMUL CQA C20 H22 Cl1 N3 O1 RESIDUE CQL 18 CONECT OAA 2 CAJ HOAA CONECT CLAB 1 CAI CONECT IAC 1 CAK CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD NAH HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAI CAK HAG CONECT NAH 2 CAE CAM CONECT CAI 3CLAB CAG CAL CONECT CAJ 3 OAA CAK CAM CONECT CAK 3 IAC CAG CAJ CONECT CAL 3 CAF CAI CAM CONECT CAM 3 NAH CAJ CAL CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET CQL 18 HETSYN CQL Clioquinol HETNAM CQL 5-chloro-7-iodoquinolin-8-ol FORMUL CQL C9 H5 Cl1 I1 N1 O1 RESIDUE CQP 51 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C29 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C10 C31 H8 CONECT C10 4 C8 N10 H101 H102 CONECT N10 3 C10 C13 H10 CONECT C13 4 N10 C14 C31 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 S16 H15 CONECT S16 4 N15 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT C29 3 C5 C30 H29 CONECT C31 4 C8 C13 H311 H312 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H30 1 C30 END HET CQP 51 HETNAM CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANE HETNAM 2 CQP SULFONYL)ISOQUINOLINE FORMUL CQP C21 H22 Cl1 N3 O3 S1 RESIDUE CQQ 66 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 C09 CONECT N08 2 C07 C12 CONECT C09 3 C07 C10 H5 CONECT C10 3 C09 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N08 N11 N13 CONECT N13 3 C12 C14 H7 CONECT C14 3 N13 C15 C16 CONECT C15 3 C14 C19 H8 CONECT C16 3 C14 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C15 C18 N20 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C28 H14 CONECT C26 3 C23 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C25 C27 N29 CONECT N29 3 C28 C30 H17 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C32 C34 H20 H30 CONECT C34 4 C33 N35 H21 H22 CONECT N35 3 C34 C36 C37 CONECT C36 4 N35 H24 H25 H26 CONECT C37 4 N35 H27 H28 H29 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 N29 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C33 END HET CQQ 66 HETNAM CQQ 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin- HETNAM 2 CQQ 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide FORMUL CQQ C28 H29 N7 O2 RESIDUE CQR 33 CONECT N 3 CA1 HN1 HN2 CONECT CA1 4 N C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET CQR 33 HETSYN CQR CHROMOPHORE (GLY-TYR-GLY) HETNAM CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4, HETNAM 2 CQR 5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CQR C13 H13 N3 O4 RESIDUE CQU 35 CONECT N3 3 C7 C1 HN3 CONECT C7 3 N3 C13 C12 CONECT C6 3 C2 C11 H6 CONECT C13 3 C7 C16 H13 CONECT C21 3 C22 N18 N20 CONECT C8 3 N10 N4 H8 CONECT C16 3 C13 C19 H16 CONECT C19 3 C16 C15 H19 CONECT C22 4 C21 H22 H22A H22B CONECT N18 3 C21 C14 HN18 CONECT N20 2 C21 N17 CONECT N17 2 N20 C14 CONECT C14 3 N18 N17 C12 CONECT C12 3 C7 C14 C15 CONECT C15 3 C19 C12 H15 CONECT C1 3 N3 C2 N4 CONECT C2 3 C6 C1 C5 CONECT C5 3 C2 N9 N10 CONECT N9 3 C5 C11 HN9 CONECT C11 3 C6 N9 H11 CONECT N10 2 C8 C5 CONECT N4 2 C8 C1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN18 1 N18 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H11 1 C11 END HET CQU 35 HETNAM CQU N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo HETNAM 2 CQU [2,3-d]pyrimidin-4-amine FORMUL CQU C15 H13 N7 RESIDUE CQW 30 CONECT C7 3 C13 N5 N8 CONECT C9 3 N8 N11 H9 CONECT C13 3 C7 C2 C12 CONECT C21 3 C18 C27 N22 CONECT N5 3 C7 C3 HN5 CONECT C18 4 C21 C15 H18 H18A CONECT CL1 1 C2 CONECT C2 3 C13 CL1 C3 CONECT C3 3 N5 C2 H3 CONECT N8 2 C7 C9 CONECT C12 3 C13 N11 N14 CONECT N11 2 C9 C12 CONECT N14 3 C12 C28 C15 CONECT C28 4 N14 C27 H28 H28A CONECT C27 3 C21 C28 N26 CONECT N26 2 C27 C24 CONECT C24 3 N26 N22 H24 CONECT N22 3 C21 C24 HN22 CONECT C15 4 C18 N14 H15 H15A CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H3 1 C3 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H24 1 C24 CONECT HN22 1 N22 CONECT H15 1 C15 CONECT H15A 1 C15 END HET CQW 30 HETNAM CQW 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-te HETNAM 2 CQW trahydro-1H-imidazo[4,5-c]pyridine FORMUL CQW C12 H11 Cl1 N6 RESIDUE CR 1 END HET CR 1 HETNAM CR CHROMIUM ION FORMUL CR Cr1 3+ RESIDUE CR0 40 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C1 4 CA1 N2 N3 OE1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT OE1 2 C1 HE1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE1 1 OE1 END HET CR0 40 HETSYN CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL) HETSYN 2 CR0 -4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (T HETSYN 3 CR0 HR-LEU-GLY) HETNAM CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO HETNAM 2 CR0 -2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE FORMUL CR0 C12 H21 N3 O4 RESIDUE CR1 31 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 H11 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 O8 CONECT O7 1 C7 CONECT C8 4 O8 H81 H82 H83 CONECT O8 2 C7 C8 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CR1 31 HETNAM CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE FORMUL CR1 C8 H15 N1 O7 RESIDUE CR2 33 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET CR2 33 HETSYN CR2 CHROMOPHORE (GLY-TYR-GLY) HETNAM CR2 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]- HETNAM 2 CR2 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL CR2 C13 H13 N3 O4 RESIDUE CR3 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET CR3 46 HETSYN CR3 CRA_10433 HETNAM CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTY HETNAM 2 CR3 LOXY)BENZENOLATE FORMUL CR3 C20 H21 N3 O2 RESIDUE CR4 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET CR4 31 HETSYN CR4 CRA_1144 HETNAM CR4 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENO HETNAM 2 CR4 LATE FORMUL CR4 C14 H12 N4 O1 RESIDUE CR5 24 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N C1 HA11 HA12 CONECT C1 4 CA1 N2 N3 O4 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 2 C2 HO2 CONECT CA2 3 N2 C2 O5 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O3 OXT CONECT O3 1 C CONECT O4 2 C1 HO4 CONECT O5 1 CA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET CR5 24 HETNAM CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL) HETNAM 2 CR5 -2,5-DIHYDRO-1H-IMIDAZOL-3-IUM FORMUL CR5 C6 H10 N3 O5 1+ RESIDUE CR6 34 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CR6 34 HETNAM CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAM HETNAM 2 CR6 IDE FORMUL CR6 C9 H16 N2 O7 RESIDUE CR7 47 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O1 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT CD 4 CG1 CE HD1A HD2A CONECT CE 4 CD NZ HE1A HE2A CONECT NZ 3 CE HNZ1 HNZ2 CONECT O1 2 C3 HO1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HO1 1 O1 END HET CR7 47 HETSYN CR7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDEN HETNAM 2 CR7 E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CR7 C17 H22 N4 O4 RESIDUE CR8 42 CONECT C1 3 C2 C4 O3 CONECT C2 3 C1 C6 H2 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C12 N15 CONECT C10 3 N11 N22 H10 CONECT O3 1 C1 CONECT N11 2 C10 C23 CONECT C12 3 C9 N13 O25 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 N15 C16 CONECT N15 2 C9 C14 CONECT C20 4 C21 C16 H201 H202 CONECT C21 3 C20 N22 C23 CONECT N22 3 C10 C21 H22 CONECT C23 3 N11 C21 H23 CONECT O25 1 C12 CONECT N 3 C16 H1 H2A CONECT C16 4 C14 C20 N H16 CONECT C 3 C17 OXT O19 CONECT C17 4 N13 C H171 H172 CONECT OXT 2 C HXT CONECT O19 1 C CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H1 1 N CONECT H2A 1 N CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HXT 1 OXT END HET CR8 42 HETSYN CR8 CHROMOPHORE (HIS-TYR-GLY) HETNAM CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL) HETNAM 2 CR8 -4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDA HETNAM 3 CR8 ZOL-5-OLATE FORMUL CR8 C17 H16 N5 O4 1- RESIDUE CR9 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B C1A H1B CONECT C2B 4 C1B C3B H2A H2B CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C4B C6B H5A H5B CONECT C6B 4 O5' C1B C5B H6B CONECT C1A 4 C1B H1AA H1AB H1AC CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H2B 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1AC 1 C1A END HET CR9 51 HETSYN CR9 CRA_11092 HETNAM CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 CR9 L}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE FORMUL CR9 C21 H23 F1 N4 O2 RESIDUE CRA 35 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 O8 CONECT O7 1 C7 CONECT C8 4 O8 H81 H82 H83 CONECT O8 2 C7 C8 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CRA 35 HETNAM CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANO HETNAM 2 CRA SONAMIDE FORMUL CRA C9 H16 N2 O8 RESIDUE CRB 32 CONECT C1 3 O11 O12 C2 CONECT O11 2 C1 HOB CONECT O12 1 C1 CONECT C2 4 C1 O2 C3 C8 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 P1 H71 H72 CONECT C8 4 C2 C6 H81 H82 CONECT P1 4 C7 O91 O92 O93 CONECT O91 1 P1 CONECT O92 2 P1 HOP2 CONECT O93 2 P1 HOP3 CONECT HOB 1 O11 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 xxCONECT HOP2 1 O92 xxCONECT HOP3 1 O93 END HET CRB 32 HETSYN CRB CARBAPHOSPHONATE HETNAM CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1, HETNAM 2 CRB 3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID FORMUL CRB C8 H15 O8 P1 RESIDUE CRC 32 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CRC 32 HETNAM CRC CAPRIC ACID FORMUL CRC C10 H20 O2 RESIDUE CRD 11 CONECT CC1 4 CC2 HC11 HC12 HC13 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 OC1 HC4 CONECT OC1 1 CC4 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT HC13 1 CC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 END HET CRD 11 HETSYN CRD CROTONALDEHYDE HETNAM CRD (2E)-BUT-2-ENAL FORMUL CRD C4 H6 O1 RESIDUE CRE 39 CONECT C1 4 C2 C12 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 C6 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET CRE 39 HETSYN CRE 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE HETNAM CRE GERMACRENE A FORMUL CRE C15 H24 RESIDUE CRF 43 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 NE1 HD1 CONECT CD2 3 CG2 CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT OXT 2 C3 HXT CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET CRF 43 HETNAM CRF [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3 HETNAM 2 CRF -ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acet HETNAM 3 CRF ic acid FORMUL CRF C17 H18 N4 O4 RESIDUE CRG 36 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1O CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 ND1 CONECT CD2 3 CG2 NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT ND1 2 CG2 CE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1O 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET CRG 36 HETNAM CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYL HETNAM 2 CRG ENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID FORMUL CRG C12 H15 N5 O4 RESIDUE CRH 52 CONECT C1 3 C2 C13 O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C14 H41 H42 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C12 O8 CONECT C9 3 C12 C13 O9 CONECT C10 3 C11 C14 H10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT C15 4 C7 H151 H152 H153 CONECT O1 1 C1 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT C1' 4 C3 C2' O1' H1' CONECT C2' 3 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C4M O4' H4' CONECT C1M 4 O1' H1'1 H1'2 H1'3 CONECT C4M 4 C4' H4'1 H4'2 H4'3 CONECT O1' 2 C1' C1M CONECT O2' 1 C2' CONECT O3' 2 C3' HO3 CONECT O4' 2 C4' HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1'1 1 C1M CONECT H1'2 1 C1M CONECT H1'3 1 C1M CONECT H4'1 1 C4M CONECT H4'2 1 C4M CONECT H4'3 1 C4M CONECT HO3 1 O3' CONECT HO4 1 O4' END HET CRH 52 HETNAM CRH 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 CRH OXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE FORMUL CRH C21 H24 O7 RESIDUE CRI 54 CONECT N 3 OH C HN CONECT OH 2 N HO1 CONECT O 1 C CONECT C 3 N O C2 CONECT C1 3 C2 C6 H7 CONECT C2 3 C C1 C3 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H10 CONECT C11 3 C5 C12 C16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 C14 N31 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 H19 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 C27 CONECT C23 4 N22 H24 H25 H26 CONECT C27 4 N22 H28 H29 H30 CONECT N31 3 C13 C33 H32 CONECT C33 3 N31 O34 C40 CONECT O34 1 C33 CONECT C35 3 C36 C40 H43 CONECT C36 3 C35 C37 H44 CONECT C37 3 C36 C38 C45 CONECT C38 3 C37 C39 H41 CONECT C39 3 C38 C40 H42 CONECT C40 3 C33 C35 C39 CONECT C45 4 C37 H46 H47 H48 CONECT HN 1 N CONECT HO1 1 OH CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H32 1 N31 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H41 1 C38 CONECT H42 1 C39 CONECT H46 1 C45 CONECT H47 1 C45 CONECT H48 1 C45 END HET CRI 54 HETNAM CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC AC HETNAM 2 CRI ID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE FORMUL CRI C24 H23 N3 O4 RESIDUE CRJ 55 CONECT C2 3 C1 C3 F7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 C10 H8 CONECT F7 1 C2 CONECT N9 3 C8 C11 HN9 CONECT C10 4 C8 F29 F30 F31 CONECT C11 4 N9 C12 C13 H11 CONECT C12 3 C11 N16 O17 CONECT C13 4 C11 S14 H131 H132 CONECT S14 4 C13 C15 O27 O28 CONECT C15 4 S14 C18 H151 H152 CONECT N16 3 C12 C24 HN16 CONECT O17 1 C12 CONECT C18 4 C15 C19 N22 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 N22 O23 CONECT N22 3 C18 C21 HN22 CONECT O23 1 C21 CONECT C24 4 N16 C25 C26 C32 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C24 C25 H261 H262 CONECT O27 1 S14 CONECT O28 1 S14 CONECT F29 1 C10 CONECT F30 1 C10 CONECT F31 1 C10 CONECT N33 1 C32 CONECT C32 2 C24 N33 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET CRJ 55 HETSYN CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANE HETSYN 2 CRJ SULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYL HETSYN 3 CRJ AMINO]-PROPIONAMIDE HETNAM CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]M HETNAM 2 CRJ ETHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROP HETNAM 3 CRJ HENYL)ETHYL]-L-ALANINAMIDE FORMUL CRJ C20 H22 F4 N4 O4 S1 RESIDUE CRK 38 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 N3 O2 CONECT C3 3 CA3 O3 H3 CONECT CA1 3 C1 CB O1 CONECT CA2 3 C2 CB2 N2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB 4 CA1 CG HB1 HB2A CONECT CB2 3 CA2 CG2 HB2 CONECT CD2 3 CE2 CG2 HD2 CONECT CD1 3 CE1 CG2 HD1 CONECT CE 4 SD HE1A HE2A HE3 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CG 4 CB SD HG1 HG2 CONECT CG2 3 CB2 CD2 CD1 CONECT CZ 3 CE2 CE1 OH CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT O1 1 CA1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT OH 1 CZ CONECT SD 2 CE CG CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB CONECT HB2A 1 CB CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HG1 1 CG CONECT HG2 1 CG END HET CRK 38 HETNAM CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOE HETNAM 2 CRK THYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOL HETNAM 3 CRK ATE FORMUL CRK C16 H15 N2 O4 S1 1- RESIDUE CRL 58 CONECT N1 3 C1 C6 HN1 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 N2 C4 H51 H52 CONECT C6 4 N1 C7 C14 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C9 C10 C13 CONECT C9 2 C8 N4 CONECT N4 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 S1 H111 H112 CONECT S1 4 C11 O4 O5 C12 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C12 4 S1 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT C14 4 C6 SI1 H141 H142 CONECT SI1 4 C14 C15 C16 C17 CONECT C15 4 SI1 H151 H152 H153 CONECT C16 4 SI1 H161 H162 H163 CONECT C17 4 SI1 H171 H172 H173 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET CRL 58 HETNAM CRL N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN- HETNAM 2 CRL 4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPH HETNAM 3 CRL OLINE-4-CARBOXAMIDE FORMUL CRL C17 H30 N4 O5 S1 Si1 RESIDUE CRM 45 CONECT C2 3 O15 N3 N1 CONECT O15 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N10 C5 CONECT N10 3 C4 C17 C9 CONECT C17 4 N10 C18 H171 H172 CONECT C18 4 C17 C20 O19 H18 CONECT C20 4 C18 C22 O21 H20 CONECT C22 4 C20 C25 O23 H22 CONECT C25 4 C22 O26 H251 H252 CONECT O26 2 C25 H26 CONECT O23 2 C22 H23 CONECT O21 2 C20 H21 CONECT O19 2 C18 H19 CONECT C9 3 N10 O16 C8 CONECT O16 1 C9 CONECT C8 3 C9 C11 N7 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O28 O27 CONECT O28 2 C13 H28 CONECT O27 1 C13 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O14 N1 CONECT O14 1 C6 CONECT N1 3 C2 C6 H1 CONECT H3 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H28 1 O28 CONECT H1 1 N1 END HET CRM 45 HETSYN CRM CARBOXYETHYLLUMAZINE HETNAM CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIO HETNAM 2 CRM XO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID FORMUL CRM C14 H18 N4 O9 RESIDUE CRN 18 CONECT O9 2 C7 HO9 CONECT C7 3 O9 O8 C5 CONECT O8 1 C7 CONECT C5 4 C7 N1 H51 H52 CONECT N1 3 C5 C4 C2 CONECT C4 4 N1 H41 H42 H43 CONECT C2 3 N1 N6 N3 CONECT N6 2 C2 HN6 CONECT N3 3 C2 HN31 HN32 CONECT HO9 1 O9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN6 1 N6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CRN 18 HETSYN CRN CREATINE HETNAM CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE FORMUL CRN C4 H9 N3 O2 RESIDUE CRO 40 CONECT N1 3 CA1 HN11 H2 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT H2 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET CRO 40 HETSYN CRO PEPTIDE DERIVED CHROMOPHORE HETNAM CRO {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl HETNAM 2 CRO idene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL CRO C15 H17 N3 O5 RESIDUE CRP 38 CONECT CL0 1 C4' CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 CL0 C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' C8' N H7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N 3 C7' C HN CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C C2 C3 C5 CONECT C2 4 C1 C3 CL1 CL2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT CL1 1 C2 CONECT CL2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN 1 N CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CRP 38 HETSYN CRP CARPROPAMID HETNAM CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL] HETNAM 2 CRP -1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE FORMUL CRP C15 H18 Cl3 N1 O1 RESIDUE CRQ 41 CONECT N 2 CA1 HN1 CONECT CA1 3 N CB1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD3 HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB1 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 1 CD3 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CD3 3 CG1 OE1 NE1 CONECT NE1 3 CD3 HE11 HE12 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HXT 1 OXT END HET CRQ 41 HETSYN CRQ CHROMOPHORE (GLN-TYR-GLY) HETNAM CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDEN HETNAM 2 CRQ E)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID FORMUL CRQ C16 H16 N4 O5 RESIDUE CRR 44 CONECT C5 3 C4 C20 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C20 H1 CONECT C20 3 C5 C1 N3 CONECT N3 3 C20 C19 HN3 CONECT C19 3 N3 C6 H19 CONECT C6 3 C5 C19 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C36 N1 CONECT C36 3 C8 O39 O40 CONECT O39 1 C36 CONECT O40 2 C36 HO40 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 C35 C10 CONECT C35 3 C9 O37 O38 CONECT O37 1 C35 CONECT O38 2 C35 HO38 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N2 CONECT N2 3 C17 C18 HN2 CONECT C18 3 C11 N2 H18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT HO40 1 O40 CONECT HN1 1 N1 CONECT HO38 1 O38 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 END HET CRR 44 HETSYN CRR CHROMOPYRROLIC ACID HETNAM CRR 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID FORMUL CRR C22 H15 N3 O4 RESIDUE CRS 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 END HET CRS 16 HETNAM CRS M-CRESOL FORMUL CRS C7 H8 O1 RESIDUE CRT 104 CONECT C1M 4 O1 H1M1 H1M2 H1M3 CONECT O1 2 C1M C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 H21A H22A H23 CONECT C3 4 C1 H31A H32A H33 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 C40 O2 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT O2 2 C38 C2M CONECT C2M 4 O2 H2M1 H2M2 H2M3 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M END HET CRT 104 HETSYN CRT RHODOVIOLASCIN HETNAM CRT SPIRILLOXANTHIN FORMUL CRT C42 H60 O2 RESIDUE CRU 40 CONECT OE1 1 CD3 CONECT CD3 3 OE1 OE2 CG1 CONECT OE2 2 CD3 HE21 CONECT CG1 4 CD3 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 3 CB1 N C1 CONECT N 2 CA1 HN1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB2 3 CA2 CG2 HB1 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG2 CE2 HD2 CONECT OXT 2 C HXT CONECT HE21 1 OE2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HN1 1 N CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET CRU 40 HETSYN CRU CHROMOPHORE (GLU-TYR-GLY) HETNAM CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OX HETNAM 2 CRU O-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID FORMUL CRU C16 H15 N3 O6 RESIDUE CRV 59 CONECT C1 4 C2 F5 F6 F7 CONECT C2 4 C1 N3 C4 H2 CONECT N3 3 C2 C8 HN3 CONECT C4 3 C2 C20 C24 CONECT F5 1 C1 CONECT F6 1 C1 CONECT F7 1 C1 CONECT C8 4 N3 C9 C10 H8 CONECT C9 3 C8 N13 O14 CONECT C10 4 C8 S11 H101 H102 CONECT S11 4 C10 C12 O32 O33 CONECT C12 4 S11 C26 H121 H122 CONECT N13 3 C9 C15 HN13 CONECT O14 1 C9 CONECT C15 4 N13 C18 C19 C16 CONECT N17 3 C16 H171 H172 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT C20 3 C4 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C4 C23 H24 CONECT O25 2 C22 HO25 CONECT C26 3 C12 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O32 1 S11 CONECT O33 1 S11 CONECT C16 4 C15 N17 H161 H162 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN13 1 N13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H161 1 C16 CONECT H162 1 C16 END HET CRV 59 HETNAM CRV N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~- HETNAM 2 CRV [(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANI HETNAM 3 CRV NAMIDE FORMUL CRV C22 H26 F3 N3 O4 S1 RESIDUE CRW 25 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 HB21 HB22 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET CRW 25 HETSYN CRW CHROMOPHORE (ALA-SER-GLY) HETNAM CRW [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMID HETNAM 2 CRW AZOL-1-YL]ACETIC ACID FORMUL CRW C8 H11 N3 O3 RESIDUE CRX 28 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 4 CA1 N2 N3 O1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 HB21 HB22 CONECT O1 2 C1 HO1 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CRX 28 HETSYN CRX CHROMOPHORE (ALA-SER-GLY) HETNAM CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLID HETNAM 2 CRX IN-1-YL]ACETIC ACID FORMUL CRX C8 H13 N3 O4 RESIDUE CRY 14 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 O2 C1 C3 H21 CONECT C3 4 O3 C2 H31 H32 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET CRY 14 HETSYN CRY GLYCEROL HETNAM CRY PROPANE-1,2,3-TRIOL FORMUL CRY C3 H8 O3 RESIDUE CRZ 34 CONECT O19 2 C1 H19 CONECT C1 3 O19 O18 C2 CONECT O18 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C17 C7 CONECT C17 3 C6 C16 H17 CONECT C7 3 C6 C14 C8 CONECT C14 3 C7 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C8 3 C7 C9 C13 CONECT C9 3 N5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H19 1 O19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 END HET CRZ 34 HETSYN CRZ CARBAZOLE BUTANOIC ACID HETNAM CRZ 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID FORMUL CRZ C16 H15 N1 O2 RESIDUE CS 1 END HET CS 1 HETNAM CS CESIUM ION FORMUL CS Cs1 1+ RESIDUE CS0 21 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB HBA CONECT SG 2 CB C1 CONECT C1 4 SG C2 H1 H1A CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 HO2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CS0 21 HETNAM CS0 S-(2-HYDROXYETHYL)-L-CYSTEINE FORMUL CS0 C5 H11 N1 O3 S1 RESIDUE CS1 27 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 3 SD C5 C1 CONECT C5 3 CE C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HC2 CONECT C1 3 CE C2 N1 CONECT N1 3 C1 HN11 HN12 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CS1 27 HETSYN CS1 3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE HETNAM CS1 S-(2-ANILINYL-SULFANYL)-CYSTEINE FORMUL CS1 C9 H12 N2 O2 S2 RESIDUE CS2 25 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O1A 2 C1 HO1A CONECT C1 3 C2 O1A O1B CONECT O1B 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1A 1 O1A CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET CS2 25 HETSYN CS2 D-MANNONATE HETNAM CS2 D-MANNONIC ACID FORMUL CS2 C6 H12 O7 RESIDUE CS3 29 CONECT OXT 2 C HO CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1H CONECT C1H 4 SG C1I H1H1 H1H2 CONECT C1I 4 C1H C1L H1I1 H1I2 CONECT C1L 3 C1I O1C C1M CONECT O1C 1 C1L CONECT C1M 3 C1L C1G S1K CONECT C1G 3 C1M C1E H1G CONECT S1K 2 C1M C1F CONECT C1F 3 S1K C1E H1F CONECT C1E 3 C1G C1F H1E CONECT O 1 C CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1H1 1 C1H CONECT H1H2 1 C1H CONECT H1I1 1 C1I CONECT H1I2 1 C1I CONECT H1G 1 C1G CONECT H1F 1 C1F CONECT H1E 1 C1E END HET CS3 29 HETSYN CS3 (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPAN HETSYN 2 CS3 OIC ACID HETNAM CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE FORMUL CS3 C10 H13 N1 O3 S2 RESIDUE CS4 32 CONECT OXT 2 C HO CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1J CONECT C1J 4 SG C1K H1J1 H1J2 CONECT C1K 4 C1J C1N H1K1 H1K2 CONECT C1N 3 C1K O1C C1Q CONECT O1C 1 C1N CONECT C1Q 3 C1N C1I C1H CONECT C1I 3 C1Q C1P H1I CONECT C1H 3 C1Q C1G H1H CONECT C1G 3 C1H C1O H1G CONECT C1O 3 C1G CL1D C1P CONECT CL1D 1 C1O CONECT C1P 3 C1I C1O CL1E CONECT CL1E 1 C1P CONECT O 1 C CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1J1 1 C1J CONECT H1J2 1 C1J CONECT H1K1 1 C1K CONECT H1K2 1 C1K CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1G 1 C1G END HET CS4 32 HETSYN CS4 (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)P HETSYN 2 CS4 ROPANOIC ACID HETNAM CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE FORMUL CS4 C12 H13 Cl2 N1 O3 S1 RESIDUE CS5 83 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C33 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N1 O1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C7 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C4 N2 O2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O3 C18 H16 CONECT C17 4 C15 C21 H171 H172 CONECT O3 2 C16 HO3 CONECT C18 4 C16 N3 H181 H182 CONECT N3 3 C18 C19 HN3 CONECT C19 4 N3 C20 H191 H192 CONECT C20 3 C19 C27 C31 CONECT C21 3 C17 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F2 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 F1 CONECT C26 3 C21 C25 H26 CONECT C27 3 C20 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O4 CONECT C31 3 C20 C30 H31 CONECT O4 2 C30 C32 CONECT C32 4 O4 H321 H322 H323 CONECT C33 4 C2 H331 H332 H333 CONECT F2 1 C23 CONECT F1 1 C25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET CS5 83 HETNAM CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METH HETNAM 2 CS5 OXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALA HETNAM 3 CS5 MIDE FORMUL CS5 C33 H41 F2 N3 O4 RESIDUE CS7 87 CONECT F1 1 C10 CONECT F2 1 C12 CONECT N1 3 C1 C21 HN1 CONECT C1 4 N1 C2 C7 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 N2 C6 H3 CONECT O1 2 C2 HO1 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 H41 H42 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C3 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 F1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 F2 C11 C13 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C14 C18 H19 CONECT C20 3 C14 N3 O3 CONECT C21 3 N1 C18 O2 CONECT O2 1 C21 CONECT C22 4 C16 H221 H222 H223 CONECT N3 3 C20 C30 C33 CONECT O3 1 C20 CONECT O4 2 C5 C23 CONECT C23 4 O4 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 N3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 N3 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET CS7 87 HETNAM CS7 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1- HETNAM 2 CS7 (3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPRO HETNAM 3 CS7 PYLISOPHTHALAMIDE FORMUL CS7 C35 H43 F2 N3 O4 RESIDUE CS8 105 CONECT OAP 2 CAP H10 CONECT CAP 4 OAP C9P CBP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' S3' H2'1 H2'2 CONECT S3' 2 C2' C4' CONECT C4' 4 S3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N1A N6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N6A 3 C6A HN61 HN62 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT H10 1 OAP CONECT H1 1 CAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP xxCONECT HO5 1 O5A xxCONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H8 1 C8A CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B xxCONECT HO8 1 O8A xxCONECT HO9 1 O9A END HET CS8 105 HETNAM CS8 3-THIAOCTANOYL-COENZYME A FORMUL CS8 C28 H48 N7 O17 P3 S2 RESIDUE CS9 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N1 O1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C7 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C30 4 C2 H301 H302 H303 CONECT C14 3 C4 N2 O2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O3 C27 H16 CONECT C17 4 C15 C19 H171 H172 CONECT O3 2 C16 HO3 CONECT C19 3 C17 C21 C25 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 F2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C19 C24 H25 CONECT F2 1 C22 CONECT F1 1 C24 CONECT C26 4 C18 C20 O4 H26 CONECT C18 4 C26 N3 H181 H182 CONECT N3 3 C18 C27 HN3 CONECT C20 4 C26 C27 H201 H202 CONECT C27 4 C16 N3 C20 H27 CONECT O4 2 C26 C31 CONECT C31 3 O4 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET CS9 84 HETNAM CS9 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R) HETNAM 2 CS9 -4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLI HETNAM 3 CS9 SOPHTHALAMIDE FORMUL CS9 C34 H41 F2 N3 O4 RESIDUE CSA 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT SG 2 CB C3 CONECT C3 4 SG C2 H31 H32 CONECT C2 3 C3 O4 C1 CONECT O4 1 C2 CONECT C1 4 C2 H11 H12 H13 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HXT 1 OXT END HET CSA 22 HETNAM CSA S-ACETONYLCYSTEINE FORMUL CSA C6 H11 N1 O3 S1 RESIDUE CSB 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB PB CONECT PB 1 SG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET CSB 14 HETNAM CSB CYS BOUND TO LEAD ION FORMUL CSB C3 H6 N1 O2 Pb1 S1 1+ RESIDUE CSC 50 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H11 H12 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O1 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 C18 H16 CONECT N17 4 C16 H171 H172 H173 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C20 CONECT O2 1 C1 CONECT C20 4 C1 H201 H202 H203 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H173 1 N17 CONECT H20 1 O20 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CSC 50 HETSYN CSC CEPHALOSPORIN C HETNAM CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO HETNAM 2 CSC [4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM FORMUL CSC C16 H22 N3 O8 S1 1+ RESIDUE CSD 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD1 OD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SG CONECT OD2 2 SG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET CSD 16 HETSYN CSD S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE HETNAM CSD 3-SULFINOALANINE FORMUL CSD C3 H7 N1 O4 S1 RESIDUE CSE 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 2 CB HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HXT 1 OXT END HET CSE 14 HETNAM CSE SELENOCYSTEINE FORMUL CSE C3 H7 N1 O2 Se1 RESIDUE CSF 72 CONECT C5A 4 C4A C6A N5A H5A CONECT C4A 4 C5A C3A O4A H4A CONECT C2A 4 O6A C3A C1A O1A CONECT O6A 2 C2A C6A CONECT C6A 4 C5A O6A C7A H6A CONECT C3A 4 C4A C2A F3A H3A CONECT O4A 2 C4A H4 CONECT N5A 3 C5A C10 H3 CONECT C7A 4 C6A C8A O7A H7A CONECT C8A 4 C7A C9A O8A H8A CONECT C9A 4 C8A O9A H9A1 H9A2 CONECT O9A 2 C9A H9A CONECT O8A 2 C8A H2 CONECT O7A 2 C7A H1 CONECT C1A 3 C2A OBA OAA CONECT OBA 2 C1A HBA CONECT OAA 1 C1A CONECT O1A 2 C2A PA CONECT O2A 1 PA CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H7 CONECT C6 3 N1 C5 H6 CONECT C3' 4 C2' C4' O3' H3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 N1 C2' O4' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT PA 4 O1A O2A O5' O3A CONECT O5' 2 PA C5' CONECT C5' 4 C4' O5' H5' H5'' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' H8 CONECT N4 3 C4 H41 H42 CONECT O2 1 C2 CONECT O3A 2 PA H5 CONECT C10 3 N5A O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT F3A 1 C3A CONECT H5A 1 C5A CONECT H4A 1 C4A CONECT H6A 1 C6A CONECT H3A 1 C3A CONECT H4 1 O4A CONECT H3 1 N5A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A 1 O9A CONECT H2 1 O8A CONECT H1 1 O7A CONECT HBA 1 OBA CONECT H7 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO3' 1 O3' CONECT H8 1 O2' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 O3A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CSF 72 HETSYN CSF CMP-3FNEUAC HETNAM CSF CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC HETNAM 2 CSF ACID FORMUL CSF C20 H30 F1 N4 O16 P1 RESIDUE CSG 46 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' HN2' HN2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B xxCONECT HO1G 1 O1G xxCONECT HO2G 1 O2G END HET CSG 46 HETSYN CSG 2'-amino-2'-deoxycytidine-5'-triphosphate HETNAM CSG 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphat HETNAM 2 CSG e) FORMUL CSG C9 H17 N4 O13 P3 RESIDUE CSH 37 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 OG2 HB11 HB12 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET CSH 37 HETNAM CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL HETNAM 2 CSH )-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSH C11 H17 N5 O4 RESIDUE CSI 27 CONECT NE 3 CD2 CD1 HE CONECT CD2 3 NE NH NG2 CONECT CD1 4 NE CG1 HD13 HD12 CONECT NH 2 CD2 HH CONECT CB 4 CG1 NG2 CA HB CONECT CG1 4 CD1 CB HG13 HG12 CONECT NG2 3 CD2 CB HG2 CONECT N 3 CA H C7 CONECT CA 4 CB N C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE 1 NE CONECT HD13 1 CD1 CONECT HD12 1 CD1 CONECT HH 1 NH CONECT HB 1 CB CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 NG2 CONECT H 1 N CONECT HCA 1 CA CONECT HXT 1 OXT CONECT O3 1 C7 CONECT O4 2 H12 C7 CONECT H12 1 O4 CONECT C7 3 N O3 O4 END HET CSI 27 HETNAM CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID FORMUL CSI C7 H12 N4 O4 RESIDUE CSJ 28 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB 4 CA SG HB HBA CONECT SG 2 CB CO CONECT CO 3 SG O2 C1 CONECT O2 1 CO CONECT C1 3 CO C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT N2 3 C2 HN2 HN2A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CSJ 28 HETNAM CSJ S-[(2-aminophenyl)carbonyl]-L-cysteine FORMUL CSJ C10 H12 N2 O3 S1 RESIDUE CSK 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1C HB2C CONECT SG 2 CB SE CONECT SE 2 SG CM CONECT CM 4 SE HM1C HM2C HM3C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM END HET CSK 18 HETNAM CSK S-(methylselanyl)-L-cysteine FORMUL CSK C4 H9 N1 O2 S1 Se1 RESIDUE CSL 38 CONECT P 4 O2P O1P O5' O3P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT CA' 4SE2' HA'1 HA'2 HA'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3' 1 C3' CONECT H3T 1 O3' xxCONECT HOP3 1 O3P END HET CSL 38 HETSYN CSL (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE HETNAM CSL (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE FORMUL CSL C10 H16 N3 O7 P1 Se1 RESIDUE CSM 42 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' O8' H7' H7'A CONECT O8' 2 C7' C9' CONECT C9' 4 O8' H9' H9'A H9'B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H9'B 1 C9' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET CSM 42 HETNAM CSM 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alph HETNAM 2 CSM a-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL CSM C12 H17 N2 O10 P1 RESIDUE CSN 20 CONECT S1 4 O4 O3 O2 O1 CONECT O4 2 S1 C1 CONECT O3 1 S1 CONECT O2 1 S1 CONECT O1 2 S1 HO1 CONECT O7 2 C2 HO7 CONECT O6 1 N1 CONECT O5 1 N1 CONECT C6 3 C1 C5 H6 CONECT N1 3 O6 O5 C5 CONECT C3 3 C4 C2 H3 CONECT C1 3 O4 C6 C2 CONECT C4 3 C3 C5 H4 CONECT C2 3 O7 C3 C1 CONECT C5 3 C6 N1 C4 CONECT HO1 1 O1 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 END HET CSN 20 HETNAM CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM FORMUL CSN C6 H5 N1 O7 S1 RESIDUE CSO 15 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB OD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 2 SG HD CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD 1 OD END HET CSO 15 HETNAM CSO S-HYDROXYCYSTEINE FORMUL CSO C3 H7 N1 O3 S1 RESIDUE CSP 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 SG O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET CSP 19 HETNAM CSP S-PHOSPHOCYSTEINE FORMUL CSP C3 H8 N1 O5 P1 S1 RESIDUE CSQ 61 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 C5 H3 CONECT O4 2 C3 C9 CONECT C5 4 C3 O6 C7 H5 CONECT O6 2 C5 P18 CONECT C7 4 C5 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 O4 C7 N10 H9 CONECT N10 3 C9 C11 C15 CONECT C11 3 N10 N12 O16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 H15 CONECT O16 1 C11 CONECT N17 3 C13 HN17 HN1A CONECT P18 4 O6 O19 S20 O21 CONECT O19 1 P18 CONECT S20 2 P18 HS20 CONECT O21 2 P18 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 C29 CONECT C25 4 C23 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 O24 C27 N30 H29 CONECT N30 3 C29 C31 C35 CONECT C31 3 N30 N32 O36 CONECT N32 3 C31 C33 HN32 CONECT C33 3 N32 C34 O37 CONECT C34 3 C33 C35 H34 CONECT C35 3 N30 C34 H35 CONECT O36 1 C31 CONECT O37 1 C33 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HS20 1 S20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN32 1 N32 END HET CSQ 61 HETNAM CSQ O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4- HETNAM 2 CSQ hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R, HETNAM 3 CSQ 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3 HETNAM 4 CSQ ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-p HETNAM 5 CSQ hosphorothioate FORMUL CSQ C18 H24 N5 O12 P1 S1 RESIDUE CSR 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB AS CONECT AS 4 SG O1 O2 O3 CONECT O1 2 AS HO1 CONECT O2 2 AS HO2 CONECT O3 1 AS CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CSR 19 HETNAM CSR S-ARSONOCYSTEINE FORMUL CSR C3 H8 As1 N1 O5 S1 RESIDUE CSS 15 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 SD CONECT HXT 1 OXT END HET CSS 15 HETNAM CSS S-MERCAPTOCYSTEINE FORMUL CSS C3 H7 N1 O2 S2 RESIDUE CSU 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB S CONECT S 4 SG OD1 OD2 OD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 S CONECT OD2 2 S HD2 CONECT OD3 1 S CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET CSU 18 HETNAM CSU CYSTEINE-S-SULFONIC ACID FORMUL CSU C3 H7 N1 O5 S2 RESIDUE CSV 61 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 C5 H3 CONECT O4 2 C3 C9 CONECT C5 4 C3 O6 C7 H5 CONECT O6 2 C5 P18 CONECT C7 4 C5 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 O4 C7 N10 H9 CONECT N10 3 C9 C11 C15 CONECT C11 3 N10 N12 O16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 H15 CONECT O16 1 C11 CONECT N17 3 C13 HN17 HN1A CONECT P18 4 O6 O19 S20 O21 CONECT O19 1 P18 CONECT S20 2 P18 HS20 CONECT O21 2 P18 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 C29 CONECT C25 4 C23 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 O24 C27 N30 H29 CONECT N30 3 C29 C31 C35 CONECT C31 3 N30 N32 O36 CONECT N32 3 C31 C33 HN32 CONECT C33 3 N32 C34 O37 CONECT C34 3 C33 C35 H34 CONECT C35 3 N30 C34 H35 CONECT O36 1 C31 CONECT O37 1 C33 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HS20 1 S20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN32 1 N32 END HET CSV 61 HETNAM CSV O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4- HETNAM 2 CSV hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R, HETNAM 3 CSV 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3 HETNAM 4 CSV ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-p HETNAM 5 CSV hosphorothioate FORMUL CSV C18 H24 N5 O12 P1 S1 RESIDUE CSW 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 4 CB OD1 OD2 HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 1 SG CONECT OD2 1 SG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CSW 16 HETSYN CSW CYSTEINE SULFINIC ACID HETNAM CSW CYSTEINE-S-DIOXIDE FORMUL CSW C3 H7 N1 O4 S1 RESIDUE CSX 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 1 SG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CSX 15 HETNAM CSX S-OXY CYSTEINE FORMUL CSX C3 H7 N1 O3 S1 RESIDUE CSY 41 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 OG2 HB11 HB12 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH END HET CSY 41 HETSYN CSY CHROMOPHORE (SER-TYR-GLY) HETNAM CSY [4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1-METHYL-ETHYL)-5-OX HETNAM 2 CSY O-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSY C14 H19 N3 O5 RESIDUE CSZ 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SE CONECT SE 2 SG HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE 1 SE END HET CSZ 15 HETNAM CSZ S-SELANYL CYSTEINE FORMUL CSZ C3 H7 N1 O2 S1 Se1 RESIDUE CT0 29 CONECT O 1 C1 CONECT C1 3 O N2 C6 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N S CONECT N 2 C3 C4 CONECT S 2 C3 C5 CONECT C5 3 S C4 H5 CONECT C4 3 N C5 H4 CONECT O2 1 C6 CONECT C6 3 C1 O2 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 C12 H91 H92 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C9 C11 H121 H122 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET CT0 29 HETNAM CT0 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE FORMUL CT0 C10 H13 N3 O2 S1 RESIDUE CT1 49 CONECT C1 4 C2 H11 H12A H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT O7 1 C6 CONECT N8 3 C9 C5 HN8 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C6 3 O7 C5 H6 CONECT C5 4 C4 N8 C6 H5 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H5 1 C5 END HET CT1 49 HETNAM CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTY HETNAM 2 CT1 L]CARBAMATE FORMUL CT1 C18 H27 N1 O3 RESIDUE CT2 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N8 C6 H5 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 C20 C23 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C12 C22 H231 H232 CONECT C6 3 C5 O7 H6 CONECT O7 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H6 1 C6 END HET CT2 50 HETNAM CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMA HETNAM 2 CT2 TE FORMUL CT2 C19 H27 N1 O3 RESIDUE CT3 66 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET CT3 66 HETSYN CT3 Beta-CELLOTRIOSE HETNAM CT3 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1-> HETNAM 2 CT3 4)-beta-D-glucopyranose FORMUL CT3 C18 H32 O16 RESIDUE CT4 23 CONECT N 3 C C1 HN CONECT C 3 N N1 N2 CONECT N1 3 C C3 HN1 CONECT N2 2 C N5 CONECT C1 4 N C2 H1 H1A CONECT C2 3 C1 S C5 CONECT C3 4 N1 H3 H3A H3B CONECT S 2 C2 C4 CONECT C4 3 S N4 CL CONECT N4 2 C4 C5 CONECT C5 3 C2 N4 H5 CONECT CL 1 C4 CONECT N5 3 N2 O1 O2 CONECT O1 1 N5 CONECT O2 1 N5 CONECT HN 1 N CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 END HET CT4 23 HETNAM CT4 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitrog HETNAM 2 CT4 uanidine FORMUL CT4 C6 H8 Cl1 N5 O2 S1 RESIDUE CT5 46 CONECT C15 3 C12 C8 H15 CONECT C12 3 C15 O17 C16 CONECT O17 2 C12 C17 CONECT O18 2 C16 C18 CONECT C16 3 C12 O18 C22 CONECT C22 3 C16 C20 H22 CONECT C20 3 C22 C8 H20 CONECT C8 3 C15 C20 C4 CONECT C4 3 C8 C1 C2 CONECT C1 3 C4 C7 N5 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT N5 2 C1 N3 CONECT C2 3 C4 N3 C6 CONECT N3 3 N5 C2 H3 CONECT C6 3 C2 C10 C9 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C26 C13 CONECT C26 4 C14 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C13 3 C14 O25 C11 CONECT C17 4 O17 C18 H171 H172 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C18 4 O18 C17 H181 H182 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H25 1 O25 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 O24 END HET CT5 46 HETNAM CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYR HETNAM 2 CT5 AZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL FORMUL CT5 C20 H20 N2 O4 RESIDUE CT6 39 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N2 N4 CONECT N2 3 C9 N3 C10 CONECT N3 3 N2 C12 H3 CONECT C12 3 N3 C11 H12 CONECT C10 3 N2 C11 N1 CONECT C11 3 C12 C10 H11 CONECT N1 2 C7 C10 CONECT N4 3 C9 C13 HA CONECT C13 4 N4 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 H16 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H17 CONECT C18 3 C14 C17 H18 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HA 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET CT6 39 HETNAM CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN HETNAM 2 CT6 -4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMIN HETNAM 3 CT6 E FORMUL CT6 C18 H15 Br1 N5 1+ RESIDUE CT7 32 CONECT O3 1 S1 CONECT S1 4 O3 O2 C16 C20 CONECT O2 1 S1 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 HN5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 C12 CONECT N1 2 C10 C7 CONECT C11 3 N3 C12 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 CL1 CONECT CL1 1 C7 CONECT C12 3 C10 C11 H12 CONECT C20 4 S1 H201 H202 H203 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CT7 32 HETNAM CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFO HETNAM 2 CT7 NYLPHENYL)AMINE FORMUL CT7 C13 H11 Cl1 N4 O2 S1 RESIDUE CT8 38 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N2 N4 CONECT N2 3 C9 N3 C10 CONECT N3 3 N2 C12 H3 CONECT C12 3 N3 N11 H12 CONECT C10 3 N2 N1 N11 CONECT N1 2 C7 C10 CONECT N4 3 C9 C13 HA CONECT C13 4 N4 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 H16 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H17 CONECT C18 3 C14 C17 H18 CONECT N11 2 C12 C10 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H12 1 C12 CONECT HA 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET CT8 38 HETSYN CT8 TRIAZOLOPYRIMIDINE HETNAM CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN HETNAM 2 CT8 -4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN HETNAM 3 CT8 -7-AMINE FORMUL CT8 C17 H14 Br1 N6 1+ RESIDUE CT9 66 CONECT N8 3 C4 HN81 HN82 CONECT C61 4 N6 H611 H612 H613 CONECT S1 4 N6 O2 C16 O3 CONECT N6 3 C61 S1 C62 CONECT C62 4 N6 H621 H622 H623 CONECT O2 1 S1 CONECT C4 4 N8 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 N7 H1 CONECT N7 3 C1 C7 HN7 CONECT C7 3 N7 C8 N1 CONECT C8 3 C7 C9 H8 CONECT N1 2 C7 C10 CONECT C10 3 N1 C11 N2 CONECT C11 3 C10 C20 C12 CONECT C20 4 C11 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C12 3 C11 N3 H12 CONECT N2 3 C10 N3 C9 CONECT N3 2 C12 N2 CONECT C9 3 C8 N2 N5 CONECT N5 3 C9 C13 HN5 CONECT C13 3 N5 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S1 C17 C15 CONECT O3 1 S1 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 END HET CT9 66 HETNAM CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO HETNAM 2 CT9 [1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAM HETNAM 3 CT9 IDE FORMUL CT9 C23 H33 N7 O2 S1 RESIDUE CTA 98 CONECT C1 3 C2 N22 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N5 C24 H4 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 C7 O32 CONECT C7 4 C6 N8 C33 H7 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O40 CONECT C10 3 C9 C11 O41 CONECT C11 4 C10 N12 C42 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 O49 CONECT C14 4 C13 C15 N18 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C14 C17 C19 CONECT C19 3 N18 C20 O50 CONECT C20 4 C19 C21 N51 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C1 C21 H22 CONECT O23 1 C1 CONECT C24 4 C4 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 H31 CONECT O32 1 C6 CONECT C33 4 C7 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 C9 CONECT O41 1 C10 CONECT C42 4 C11 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 N45 H441 H442 CONECT N45 3 C44 C46 H45 CONECT C46 3 N45 N47 N48 CONECT N47 3 C46 H471 H472 CONECT N48 2 C46 H48 CONECT O49 1 C13 CONECT O50 1 C19 CONECT N51 3 C20 C52 H51 CONECT C52 3 N51 O53 H52 CONECT O53 1 C52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 N45 CONECT H471 1 N47 CONECT H472 1 N47 CONECT H48 1 N48 CONECT H51 1 N51 CONECT H52 1 C52 END HET CTA 98 HETNAM CTA CYCLOTHEONAMIDE A FORMUL CTA C36 H45 N9 O8 RESIDUE CTB 23 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S1 H11 CONECT S1 2 C8 C11 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET CTB 23 HETNAM CTB N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID FORMUL CTB C7 H10 B1 N1 O3 S1 RESIDUE CTC 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C2' C3 CONECT C2' 3 C2 O2' N2' CONECT O2' 1 C2' CONECT N2' 3 C2' HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C4' C4D CONECT C4' 4 N4 H4'1 H4'2 H4'3 CONECT C4D 4 N4 H4A1 H4A2 H4A3 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A C5A H51 H52 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C6' C6A CONECT O6 2 C6 HO6 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 HO1 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 HO2 CONECT C4B 4 C1 C4A C12 O4B CONECT O4B 2 C4B HO4 CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H4A1 1 C4D CONECT H4A2 1 C4D CONECT H4A3 1 C4D CONECT H4A 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O10 CONECT HO2 1 O12 CONECT HO4 1 O4B END HET CTC 56 HETNAM CTC 7-CHLOROTETRACYCLINE FORMUL CTC C22 H23 Cl1 N2 O8 RESIDUE CTD 31 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET CTD 31 HETNAM CTD 3-DEAZACYTIDINE FORMUL CTD C10 H14 N2 O5 RESIDUE CTE 27 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 CL CONECT CL 1 CZ2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET CTE 27 HETNAM CTE 7-CHLOROTRYPTOPHAN FORMUL CTE C11 H11 Cl1 N2 O2 RESIDUE CTF 56 CONECT C1 3 C2 O3 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT S1 4 O1 O2 N1 O3 CONECT N1 3 S1 HN1 HN1A CONECT O3 2 C1 S1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H7 H7A H7B CONECT C8 4 C4 C9 C12 H8 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C5 C10 H11 H11A CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C9 C14 C19 H15 CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 C18 C20 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C15 C18 H19 H19A CONECT C20 4 C17 C21 H20 H20A CONECT C21 2 C20 N2 CONECT N2 1 C21 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET CTF 56 HETSYN CTF 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O- HETSYN 2 CTF sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[ HETSYN 3 CTF (aminosulfonyl)oxy]-2-methoxy HETNAM CTF (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trie HETNAM 2 CTF n-3-yl sulfamate FORMUL CTF C21 H28 N2 O4 S1 RESIDUE CTG 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 4 N1 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C6 C4 C5M O5 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HO6 1 O6 xxCONECT HOP2 1 OP2 END HET CTG 40 HETNAM CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSP HETNAM 2 CTG HATE FORMUL CTG C10 H17 N2 O10 P1 RESIDUE CTH 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB CL2 HG22 HG23 CONECT CL2 1 CG2 CONECT OG1 2 CB HG1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 END HET CTH 17 HETNAM CTH 4-CHLOROTHREONINE FORMUL CTH C4 H8 Cl1 N1 O3 RESIDUE CTI 44 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C23 H4 CONECT C5 3 C2 C6 N9 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C5 C12 C13 CONECT C10 3 C6 C11 C16 CONECT C11 3 C10 C12 C17 CONECT C12 3 N9 C11 H12 CONECT C13 4 N9 H13 H13A H13B CONECT C14 3 C15 C17 O20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 3 C11 C14 O18 CONECT O18 2 C17 C19 CONECT C19 4 O18 H19 H19A H19B CONECT O20 2 C14 C21 CONECT C21 4 O20 H21 H21A H21B CONECT C22 3 C1 C23 O24 CONECT C23 3 C4 C22 O26 CONECT O24 2 C22 C25 CONECT C25 4 O24 O26 H25 H25A CONECT O26 2 C23 C25 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 END HET CTI 44 HETSYN CTI chelerythrine HETNAM CTI 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanth HETNAM 2 CTI ridin-12-ium FORMUL CTI C21 H18 N1 O4 1+ RESIDUE CTJ 62 CONECT C 3 O CA H CONECT O 1 C CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C4 C3' CONECT C4 3 C3 N5 C4' CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 CA H6 CONECT CA 4 C C6 N10 HA CONECT N10 3 CA C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 N16 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT N16 2 C13 O17 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT N18 3 C17 HN18 HN1A CONECT C19 4 C18 H19 H19A H19B CONECT N19 2 C14 C17 CONECT C20 4 C18 H20 H20A H20B CONECT C21 3 C18 O2A O2B CONECT O2A 2 C21 HO2A CONECT O2B 1 C21 CONECT C3' 4 C3 H3' H3'A N6 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4A CONECT O4B 1 C4' CONECT H 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HN10 1 N10 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO4A 1 O4A CONECT N6 3 C3' C26 C22 CONECT C26 3 N6 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 N6 C23 H22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET CTJ 62 HETNAM CTJ 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)- HETNAM 2 CTJ 2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxo HETNAM 3 CTJ ethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl HETNAM 4 CTJ )pyridinium FORMUL CTJ C22 H25 N6 O7 S2 1+ RESIDUE CTL 25 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 N12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT O11 2 C1 H11 CONECT N12 3 C2 H121 H122 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H121 1 N12 CONECT H122 1 N12 END HET CTL 25 HETSYN CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHA HETSYN 2 CTL LENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL HETNAM CTL CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL FORMUL CTL C10 H13 N1 O1 RESIDUE CTM 51 CONECT N1 2 C2 C4 CONECT C2 3 N1 S3 C9 CONECT S3 2 C2 C5 CONECT C4 3 N1 C5 C17 CONECT C5 3 S3 C4 H5 CONECT C6 3 C11 O13 O20 CONECT C7 3 C8 C10 C14 CONECT C8 4 C7 C11 H8 H8A CONECT C9 3 C2 C15 C16 CONECT C10 3 C7 C12 C27 CONECT C11 4 C6 C8 O26 H11 CONECT C12 3 C10 C18 H12 CONECT O13 1 C6 CONECT C14 3 C7 C22 H14 CONECT C15 3 C9 C23 H15 CONECT C16 3 C9 C24 H16 CONECT C17 4 C4 O19 H17 H17A CONECT C18 3 C12 O19 C22 CONECT O19 2 C17 C18 CONECT O20 2 C6 HO20 CONECT C21 3 C23 C24 CL25 CONECT C22 3 C14 C18 H22 CONECT C23 3 C15 C21 H23 CONECT C24 3 C16 C21 H24 CONECT CL25 1 C21 CONECT O26 2 C11 C28 CONECT C27 4 C10 H27 H27A H27B CONECT C28 4 O26 C29 H28 H28A CONECT C29 4 C28 H29 H29A H29B CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET CTM 51 HETSYN CTM 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl HETSYN 2 CTM -phenyl}-2-(S)-ethoxy-propionic acid HETNAM CTM (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy HETNAM 2 CTM }-2-methylphenyl)-2-ethoxypropanoic acid FORMUL CTM C22 H22 Cl1 N1 O4 S1 RESIDUE CTN 30 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET CTN 30 HETSYN CTN CYTIDINE HETNAM CTN 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE FORMUL CTN C9 H13 N3 O5 RESIDUE CTO 84 CONECT C11 4 C21 O51 O42 H11 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 C71 HNL CONECT C71 3 N21 O71 C81 CONECT O71 1 C71 CONECT C81 4 C71 H811 H812 H813 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HOV CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO6 CONECT C12 4 C22 O52 O43 H12 CONECT C22 4 C12 N22 C32 H22 CONECT N22 3 C22 C72 HNM CONECT C72 3 N22 O72 C82 CONECT O72 1 C72 CONECT C82 4 C72 H821 H822 H823 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HOW CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C11 C42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO2 CONECT C13 4 O13 C23 O53 H13 CONECT O13 2 C13 HOD CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 C73 HNN CONECT C73 3 N23 O73 C83 CONECT O73 1 C73 CONECT C83 4 C73 H831 H832 H833 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HOX CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C12 C43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO3 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HNL 1 N21 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H31 1 C31 CONECT HOV 1 O31 CONECT H41 1 C41 CONECT HO4 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO6 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HNM 1 N22 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H32 1 C32 CONECT HOW 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO2 1 O62 CONECT H13 1 C13 CONECT HOD 1 O13 CONECT H23 1 C23 CONECT HNN 1 N23 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H33 1 C33 CONECT HOX 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO3 1 O63 END HET CTO 84 HETSYN CTO CHITOTRIOSE HETNAM CTO TRIACETYLCHITOTRIOSE FORMUL CTO C24 H41 N3 O16 RESIDUE CTP 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET CTP 45 HETNAM CTP CYTIDINE-5'-TRIPHOSPHATE FORMUL CTP C9 H16 N3 O14 P3 RESIDUE CTR 66 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C O1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O1C 2 C1C HO1C CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO1C 1 O1C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET CTR 66 HETSYN CTR Dextrin HETNAM CTR CELLOTRIOSE FORMUL CTR C18 H32 O16 RESIDUE CTS 28 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N H5 CONECT C6 4 C5 O6 C7 H6 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT N 3 C1 C5 C8 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N C7 H81 H82 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET CTS 28 HETSYN CTS (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE HETNAM CTS CASTANOSPERMINE FORMUL CTS C8 H15 N1 O4 RESIDUE CTT 87 CONECT O1B 2 C1B HO1B CONECT C1B 4 O1B C2B O5B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT C5B 4 O5B C6B C4B H5B CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C4B 4 C3B C5B O4B H4B CONECT O4B 2 C4B C1C CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT O5C 2 C1C C5C CONECT C5C 4 O5C C6C C4C H5C CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C4C 4 C3C C5C O4C H4C CONECT O4C 2 C4C C1D CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT O5D 2 C1D C5D CONECT C5D 4 O5D C6D C4D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C4D 4 C3D C5D O4D H4D CONECT O4D 2 C4D C1E CONECT C1E 4 O4D C2E O5E H1E CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT O5E 2 C1E C5E CONECT C5E 4 C4E O5E C6E H5E CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT HO1B 1 O1B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H4B 1 C4B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H4C 1 C4C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H4D 1 C4D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E END HET CTT 87 HETSYN CTT CELLOTETRAOSE HETNAM CTT beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1-> HETNAM 2 CTT 4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose FORMUL CTT C24 H42 O21 RESIDUE CTV 26 CONECT C1 4 C3 H1 H1A H15 CONECT N1 1 C10 CONECT C2 4 C3 H2 H2A H2B CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C10 H8 CONECT C9 4 C7 H9 H9A H9B CONECT C10 2 N1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H15 1 C1 END HET CTV 26 HETSYN CTV citralva HETNAM CTV (2Z)-3,7-dimethylocta-2,6-dienenitrile FORMUL CTV C10 H15 N1 RESIDUE CTX 57 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA C20 HB1 HB2 CONECT OL 2 CA1 C1 CONECT CA1 4 OL CB1 HA11 HA12 CONECT CB1 4 CA1 NI HB11 HB12 CONECT C1 3 OL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C8 C20 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 CB C7 C18 CONECT NI 3 CB1 C21 C22 CONECT C21 4 NI H211 H212 H213 CONECT C22 4 NI H221 H222 H223 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET CTX 57 HETSYN CTX TRANS FORM OF TAMOXIFEN HETNAM CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY HETNAM 2 CTX LETHANAMINE FORMUL CTX C26 H29 N1 O1 RESIDUE CTY 121 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 O13 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 C38 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT C38 4 O10 H381 H382 H383 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET CTY 121 HETNAM CTY CLARITHROMYCIN FORMUL CTY C38 H69 N1 O13 RESIDUE CTZ 54 CONECT N1 2 C2 C9 CONECT C2 4 N1 C3 C10 O33 CONECT C3 3 C2 N4 O18 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C26 CONECT C9 3 N1 N4 C8 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C3 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 H25 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C2 H33 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 END HET CTZ 54 HETSYN CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PH HETSYN 2 CTZ ENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CTZ C2-HYDROXY-COELENTERAZINE FORMUL CTZ C26 H21 N3 O4 RESIDUE CU 1 END HET CU 1 HETNAM CU COPPER (II) ION FORMUL CU Cu1 2+ RESIDUE CU1 1 END HET CU1 1 HETNAM CU1 COPPER (I) ION FORMUL CU1 Cu1 1+ RESIDUE CU3 1 END HET CU3 1 HETNAM CU3 COPPER (III) ION FORMUL CU3 Cu1 3+ RESIDUE CU9 96 CONECT N1 4 C2 C6 C43 C47 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 4 N1 C5 C36 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 O37 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 O39 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 N20 C24 H19 CONECT N20 4 C19 C21 C44 C45 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 O40 CONECT C27 3 C26 C28 O42 CONECT C28 3 C24 C27 O29 CONECT O29 2 C28 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 4 C6 C33 H36 H36A CONECT O37 2 C8 C38 CONECT C38 4 O37 H38 H38A H38B CONECT O39 2 C13 C48 CONECT O40 2 C26 C41 CONECT C41 4 O40 H41 H41A H41B CONECT O42 2 C27 C46 CONECT C43 4 N1 H43 H43A H43B CONECT C44 4 N20 H44 H44A H44B CONECT C45 4 N20 H45 H45A H45B CONECT C46 4 O42 H46 H46A H46B CONECT C47 4 N1 H47 H47A H47B CONECT C48 4 O39 H48 H48A H48B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET CU9 96 HETSYN CU9 metocurine HETNAM CU9 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocurar HETNAM 2 CU9 an-2,2'-diium FORMUL CU9 C40 H48 N2 O6 2+ RESIDUE CUA 2 CONECT CU1 1 CU2 CONECT CU2 1 CU1 END HET CUA 2 HETNAM CUA DINUCLEAR COPPER ION FORMUL CUA Cu2 RESIDUE CUB 20 CONECT C3Z 4 C2Z C4Z H31 H32 CONECT C2Z 4 C3Z C1Z H21 H22 CONECT C1Z 4 C2Z NZ H11 H12 CONECT NZ 3 C1Z CU CZ CONECT CU 1 NZ CONECT MO 4 S CZ OM2 OM1 CONECT S 2 MO CZ CONECT CZ 4 NZ MO S OM2 CONECT OM2 2 MO CZ CONECT C4Z 4 C3Z H41 H42 H43 CONECT OM1 1 MO CONECT H31 1 C3Z CONECT H32 1 C3Z CONECT H21 1 C2Z CONECT H22 1 C2Z CONECT H11 1 C1Z CONECT H12 1 C1Z CONECT H41 1 C4Z CONECT H42 1 C4Z CONECT H43 1 C4Z END HET CUB 20 HETNAM CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER FORMUL CUB C5 H9 Cu1 Mo1 N1 O2 S1 5+ RESIDUE CUC 26 CONECT N 3 CA HN HNA CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 CA C2 C6 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HOXT 1 OXT END HET CUC 26 HETNAM CUC CYCLOHEXYLGLYCYL FORMUL CUC C8 H15 N1 O2 RESIDUE CUD 24 CONECT C2 3 N1 N3 O2 CONECT C4 3 C5 N4 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA N1 HB HBA CONECT N1 3 C2 C6 CB CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C2 C4 CONECT O2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HNA 1 N CONECT HXT 1 OXT END HET CUD 24 HETNAM CUD 3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine FORMUL CUD C7 H10 N4 O3 RESIDUE CUE 28 CONECT OAA 1 CAN CONECT OAB 2 CAL H1 CONECT OAC 2 CAM H2 CONECT CAD 3 CAF CAL H3 CONECT CAE 3 CAG CAM H4 CONECT CAF 3 CAD CAQ H5 CONECT CAG 3 CAE CAR H6 CONECT CAH 3 CAL CAO H7 CONECT CAI 3 CAM CAP H8 CONECT OAJ 2 CAN CAO CONECT OAK 2 CAP CAS CONECT CAL 3 OAB CAD CAH CONECT CAM 3 OAC CAE CAI CONECT CAN 3 OAA OAJ CAT CONECT CAO 3 CAH OAJ CAQ CONECT CAP 3 CAI OAK CAR CONECT CAQ 3 CAF CAO CAS CONECT CAR 3 CAG CAP CAT CONECT CAS 3 OAK CAQ CAT CONECT CAT 3 CAN CAR CAS CONECT H1 1 OAB CONECT H2 1 OAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI END HET CUE 28 HETSYN CUE 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one HETNAM CUE Coumestrol FORMUL CUE C15 H8 O5 RESIDUE CUF 83 CONECT C1 3 O1 C2 C6 CONECT F1 1 C11 CONECT N1 3 CU1 C7 C8 CONECT O1 2 C1 CU1 CONECT CU1 4 N1 O1 N2 O2 CONECT C2 3 C1 C3 H1 CONECT F2 1 C10 CONECT N2 3 CU1 C13 C14 CONECT O2 2 CU1 C20 CONECT C3 3 C2 O3 C4 CONECT N3 3 C22 C23 C27 CONECT O3 2 C3 C21 CONECT C4 3 C3 C5 H2 CONECT N4 3 C29 C30 C34 CONECT O4 2 C18 C28 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 H4 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C10 3 F2 C9 C11 CONECT C11 3 F1 C10 C12 CONECT C12 3 C11 C13 H6 CONECT C13 3 N2 C8 C12 CONECT C14 3 N2 C15 H7 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 O4 C17 C19 CONECT C19 3 C18 C20 H10 CONECT C20 3 O2 C15 C19 CONECT C21 4 O3 C22 H11 H12 CONECT C22 4 N3 C21 H13 H14 CONECT C23 4 N3 C24 H15 H16 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT C27 4 N3 C26 H23 H24 CONECT C28 4 O4 C29 H25 H26 CONECT C29 4 N4 C28 H27 H28 CONECT C30 4 N4 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C31 C33 H33 H34 CONECT C33 4 C32 C34 H35 H36 CONECT C34 4 N4 C33 H37 H38 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 END HET CUF 83 HETSYN CUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5 HETSYN 2 CUF -difluoro-1,2-phenylenediamine-Copper (II) HETNAM CUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa HETNAM 2 CUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol HETNAM 3 CUF ato-kappaO}(2-)]copper (II) FORMUL CUF C34 H38 Cu1 F2 N4 O4 RESIDUE CUK 6 CONECT S1 4 CU1 CU2 CU3 CU4 CONECT CU1 2 S1 S2 CONECT S2 2 CU1 CU4 CONECT CU2 1 S1 CONECT CU3 1 S1 CONECT CU4 2 S1 S2 END HET CUK 6 HETNAM CUK [4Cu:2S] cluster FORMUL CUK Cu4 S2 RESIDUE CUL 3 CONECT CU 2 CL1 CL2 CONECT CL1 1 CU CONECT CL2 1 CU END HET CUL 3 HETNAM CUL COPPER (II) CHLORIDE FORMUL CUL Cl2 Cu1 RESIDUE CUM 6 CONECT CU 1 S CONECT S 2 CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2 MO HO2 CONECT OM1 1 MO CONECT HO2 1 OM2 END HET CUM 6 HETNAM CUM CU(I)-S-MO(VI)(=O)OH CLUSTER FORMUL CUM Cu1 H1 Mo1 O2 S1 7+ RESIDUE CUN 6 CONECT CU 1 S CONECT S 2 CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2 MO HO2 CONECT OM1 1 MO CONECT HO2 1 OM2 END HET CUN 6 HETNAM CUN CU(I)-S-MO(IV)(=O)OH CLUSTER FORMUL CUN Cu1 H1 Mo1 O2 S1 5+ RESIDUE CUO 4 CONECT CU1 2 O1 O2 CONECT CU2 2 O1 O2 CONECT O1 2 CU1 CU2 CONECT O2 2 CU1 CU2 END HET CUO 4 HETSYN CUO CU-O2-CU LINKAGE HETNAM CUO CU2-O2 CLUSTER FORMUL CUO Cu2 O2 RESIDUE CUP 34 CONECT O3 1 C8 CONECT C8 3 O3 O2 C9 CONECT O2 2 C8 CU1 CONECT C9 4 C8 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N1 3 C9 CU1 C1 CONECT CU1 3 O2 N1 O1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O1 C6 CONECT O1 2 CU1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET CUP 34 HETNAM CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) FORMUL CUP C16 H13 Cu1 N1 O3 RESIDUE CUS 33 CONECT O2 2 C8 CU1 CONECT C8 3 O2 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C16 C12 H11 CONECT C16 4 C11 H161 H162 H163 CONECT C12 4 C11 H121 H122 H123 CONECT N1 3 C9 CU1 C1 CONECT CU1 3 O2 N1 O1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O1 C6 CONECT O1 2 CU1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 END HET CUS 33 HETNAM CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) FORMUL CUS C13 H15 Cu1 N1 O3 RESIDUE CUZ 5 CONECT CU1 3 CU3 CU4 S1 CONECT CU2 3 CU3 CU4 S1 CONECT CU3 4 CU1 CU2 CU4 S1 CONECT CU4 4 CU1 CU2 CU3 S1 CONECT S1 4 CU1 CU2 CU3 CU4 END HET CUZ 5 HETNAM CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION FORMUL CUZ Cu4 S1 RESIDUE CV1 57 CONECT N1 3 C2 C6 C1D CONECT BR1 1 C8 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 BR1 N7 N9 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA H2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PB C5D CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H1' 1 C1' CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B END HET CV1 57 HETSYN CV1 8-BROMO-CYCLIC-ADP-RIBOSE HETNAM CV1 (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14, HETNAM 2 CV1 15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1 HETNAM 3 CV1 -azonia-8,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^ HETNAM 4 CV1 .0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate HETNAM 5 CV1 8,10-dioxide FORMUL CV1 C15 H21 Br1 N5 O13 P2 1+ RESIDUE CVB 23 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CX1 CP5 CONECT CX1 3 CP4 CX2 HX11 CONECT CX2 3 CX1 CX3 HX21 CONECT CX3 3 CX2 OX1 OX2 CONECT OX1 2 CX3 H11 CONECT OX2 1 CX3 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HX11 1 CX1 CONECT HX21 1 CX2 CONECT H11 1 OX1 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET CVB 23 HETNAM CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID FORMUL CVB C9 H9 B1 O4 RESIDUE CVD 56 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 C15 HA CONECT C2 4 C1 O2 H21C H22C CONECT O2 2 C2 C3 CONECT C3 3 O2 C14 C4 CONECT C14 3 C3 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C6 H12 CONECT C6 3 C12 C4 N1 CONECT C4 3 C3 C6 C5 CONECT C5 3 C4 C8 C7 CONECT C8 3 C5 C11 H8 CONECT C11 3 C8 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C7 H91 CONECT C7 3 C5 C9 N1 CONECT N1 3 C6 C7 HN1 CONECT C15 4 C1 N2 H151 H152 CONECT N2 3 C15 C16 H2 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 C18 CONECT C18 3 O3 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 O4 CONECT O4 2 C19 C24 CONECT C24 4 O4 H241 H242 H243 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN1 1 N1 END HET CVD 56 HETSYN CVD CARVEDILOL HETNAM CVD (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETH HETNAM 2 CVD YLAMINO]PROPAN-2-OL FORMUL CVD C24 H26 N2 O4 RESIDUE CVI 58 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H61 CONECT C7 3 C2 C6 H71 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT C24 4 N3 H241 H242 H243 CONECT C25 4 N3 H251 H252 H253 CONECT N1 3 C5 C20 C21 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET CVI 58 HETNAM CVI CRYSTAL VIOLET FORMUL CVI C25 H30 N3 1+ RESIDUE CVM 73 CONECT C1 4 C2 O12 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C6 H41C H42C CONECT C6 4 C4 C7 C11 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT O12 2 C1 C13 CONECT C13 4 O12 O14 C18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O23 H16 CONECT C17 4 C16 C18 O21 H17 CONECT C18 4 C13 C17 O22 H18 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 2 C17 H21 CONECT O22 2 C18 H22 CONECT O23 2 C16 C24 CONECT C24 4 O23 O25 C29 H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 C30 H26 CONECT C27 4 C26 C28 O32 H27 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C24 C28 O34 H29 CONECT C30 4 C26 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O32 2 C27 H32 CONECT O33 2 C28 H33 CONECT O34 2 C29 H34 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H22 1 O22 CONECT H20 1 O20 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H28 1 C28 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H34 1 O34 CONECT H31 1 O31 END HET CVM 73 HETSYN CVM 4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLU HETSYN 2 CVM COPYRANOSIDE HETNAM CVM CYMAL-4 FORMUL CVM C22 H40 O11 RESIDUE CVR 58 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 2 C6 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT C1D 4 N1 C2D C4X H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4D 4 C3D C4X C5D H4D CONECT C4X 4 C1D C4D H4X H4XA CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PB C5D CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2B 1 O2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H4X 1 C4X CONECT H4XA 1 C4X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D END HET CVR 58 HETNAM CVR Cyclic adenosine 5'-diphosphocarbocyclic ribose FORMUL CVR C16 H23 N5 O12 P2 RESIDUE CVU 24 CONECT C5 4 C4 O5 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT O2 1 C2 CONECT C2 3 C3 O2 C1 CONECT O5 2 C5 HO5 CONECT C1 4 C2 O1 H1 HC1 CONECT O1 2 C1 HO1 CONECT C6 4 C5 H61 H62 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT O6 2 C6 HO6 CONECT HO6 1 O6 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HC1 1 C1 END HET CVU 24 HETNAM CVU L-Fuculose open form FORMUL CVU C6 H12 O6 RESIDUE CVX 22 CONECT C5 4 C4 H51C H52C H53C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 O3 H21C H22C CONECT O3 2 C2 P CONECT P 4 O3 C1 O2 OX0 CONECT C1 4 P H11C H12C H13C CONECT O2 1 P CONECT OX0 2 P HX0 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 xxCONECT HX0 1 OX0 END HET CVX 22 HETNAM CVX O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP FORMUL CVX C5 H13 O3 P1 RESIDUE CW1 98 CONECT OAH 1 CAL CONECT CAL 3 OAH OAX HAL CONECT OAX 2 CAL CAN CONECT CAN 4 OAX CAQ HAN HANA CONECT CAQ 4 CAN CBR HAQ HAQA CONECT CBR 4 CAQ CAG OBC CBM CONECT CAG 4 CBR HAG HAGA HAGB CONECT OBC 2 CBR CBT CONECT CBT 4 OBC CBK OBB CBN CONECT CBK 4 CBT OAY CAT HBK CONECT OAY 2 CBK CBL CONECT CAT 4 CBK OAV HAT HATA CONECT OAV 2 CAT CAA CONECT CAA 4 OAV HAA HAAA HAAB CONECT OBB 2 CBT CBM CONECT CBM 4 CBR OBB OAZ HBM CONECT OAZ 2 CBM CBN CONECT CBN 4 CBT OAZ CBI HBN CONECT CBI 4 CBN OAI CBL HBI CONECT OAI 2 CBI HOAI CONECT CBL 4 OAY CBI OBA HBL CONECT OBA 2 CBL CBQ CONECT CBQ 4 OBA CBF CBJ HBQ CONECT CBF 3 CBQ CBD CBO CONECT CBD 3 CBF CBG CAO CONECT CBG 4 CBD CAD CAC HBG CONECT CAD 4 CBG HAD HADA HADB CONECT CAC 4 CBG HAC HACA HACB CONECT CAO 4 CBD CAP HAO HAOA CONECT CAP 4 CAO CBO HAP HAPA CONECT CBO 4 CBF CAP CAF CAM CONECT CAF 4 CBO HAF HAFA HAFB CONECT CAM 3 CBO CBE HAM CONECT CBE 3 CAM CBS CBP CONECT CBS 4 CBE CAU OAK CAS CONECT CAU 4 CBS OAW HAU HAUA CONECT OAW 2 CAU CAB CONECT CAB 4 OAW HAB HABA HABB CONECT OAK 2 CBS HOAK CONECT CAS 4 CBS CAR HAS HASA CONECT CAR 4 CAS CBP HAR HARA CONECT CBP 4 CBE CAR CBH HBP CONECT CBH 4 CBP CAE CBJ HBH CONECT CAE 4 CBH HAE HAEA HAEB CONECT CBJ 4 CBQ CBH OAJ HBJ CONECT OAJ 2 CBJ HOAJ CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HBK 1 CBK CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBI 1 CBI CONECT HOAI 1 OAI CONECT HBL 1 CBL CONECT HBQ 1 CBQ CONECT HBG 1 CBG CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAM 1 CAM CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAK 1 OAK CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBP 1 CBP CONECT HBH 1 CBH CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HBJ 1 CBJ CONECT HOAJ 1 OAJ END HET CW1 98 HETNAM CW1 Cotylenin A FORMUL CW1 C34 H52 O12 RESIDUE CW7 94 CONECT C1 4 O1 CBG H1 H1A CONECT O1 2 C1 CBG CONECT CAA 3 CAB HAA HAAA CONECT CAB 3 CAA CAC CAO CONECT CAC 4 CAB CAD CAG HAC CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG CBO OBR CONECT CAG 4 CAC CAF CAH HAG CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAM CBN CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 3 CAK CAM CBK CONECT CAM 3 CAI CAL CAN CONECT CAN 4 CAM CAO OAQ HAN CONECT CAO 4 CAB CAN OAP HAO CONECT OAP 2 CAO HOAP CONECT OAQ 2 CAN CAR CONECT CAR 4 OAQ CAS OAW HAR CONECT CAS 4 CAR CAT OBJ H21 CONECT CAT 4 CAS CAU OBC HAT CONECT CAU 4 CAT CAV OBA OBE CONECT CAV 4 CAU OAW CAX HAV CONECT OAW 2 CAR CAV CONECT CAX 4 CAV OAY HAX HAXA CONECT OAY 2 CAX CAZ CONECT CAZ 4 OAY HAZ HAZA HAZB CONECT OBA 2 CAU CBB CONECT CBB 4 OBA OBC CBD HBB CONECT OBC 2 CAT CBB CONECT CBD 4 CBB OBE CBF CBG CONECT OBE 2 CAU CBD CONECT CBF 4 CBD HBF HBFA HBFB CONECT CBG 4 C1 O1 CBD HBG CONECT OBJ 2 CAS H34 CONECT CBK 4 CAL CBL CBM HBK CONECT CBL 4 CBK HBL HBLA HBLB CONECT CBM 4 CBK HBM HBMA HBMB CONECT CBN 4 CAI HBN HBNA HBNB CONECT CBO 4 CAF OBP HBO HBOA CONECT OBP 2 CBO CBQ CONECT CBQ 4 OBP HBQ HBQA HBQB CONECT OBR 2 CAF HOBR CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HOAP 1 OAP CONECT HAR 1 CAR CONECT H21 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBG 1 CBG CONECT H34 1 OBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBLB 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBMB 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBNB 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HOBR 1 OBR END HET CW7 94 HETSYN CW7 (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hy HETSYN 2 CW7 droxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3 HETSYN 3 CW7 ,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)- HETSYN 4 CW7 1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-y HETSYN 5 CW7 l)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta HETSYN 6 CW7 [a,d][8]annulene-1,5-diol HETNAM CW7 Cotylenin A FORMUL CW7 C33 H50 O11 RESIDUE CWB 47 CONECT O13 1 C12 CONECT C12 3 O13 C14 N11 CONECT C14 3 C12 C23 N15 CONECT C23 3 C14 C22 C18 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 N16 CONECT N16 3 C18 C17 N15 CONECT C17 4 N16 H171 H172 H173 CONECT N15 2 C14 N16 CONECT N11 3 C12 C09 H11 CONECT C09 4 N11 C10 C08 H09 CONECT C10 4 C09 C03 H101 H102 CONECT C03 4 C10 N02 C04 H03 CONECT C08 4 C09 C07 H081 H082 CONECT C07 4 C08 N02 C06 H07 CONECT N02 3 C03 C07 C01 CONECT C01 4 N02 H011 H012 H013 CONECT C06 4 C07 C05 H061 H062 CONECT C05 4 C06 C04 H051 H052 CONECT C04 4 C03 C05 H041 H042 CONECT H11 1 N11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H03 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 END HET CWB 47 HETSYN CWB GRANISETRON HETNAM CWB 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3 HETNAM 2 CWB -yl]indazole-3-carboxamide FORMUL CWB C18 H24 N4 O1 RESIDUE CWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN8 HN8A CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H81 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H81 1 O92 END HET CWD 23 HETSYN CWD chlorowillardiine HETNAM CWD 3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L- HETNAM 2 CWD alanine FORMUL CWD C7 H8 Cl1 N3 O4 RESIDUE CWR 19 CONECT C1 4 N2 N3 H11 H12 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT OXT 2 C3 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT CONECT HB23 1 CB2 END HET CWR 19 HETSYN CWR (ALA-SER-GLY) CHROMOPHORE HETNAM CWR (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic aci HETNAM 2 CWR d FORMUL CWR C6 H8 N2 O3 RESIDUE CWS 21 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT C11 4 C6 H111 H112 H113 CONECT NA4 3 C4 HA41 HA42 CONECT H2 1 C2 CONECT HA41 1 NA4 CONECT HA42 1 NA4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 END HET CWS 21 HETNAM CWS 6-METHYLQUINAZOLIN-4-AMINE FORMUL CWS C9 H9 N3 RESIDUE CWT 38 CONECT CAA 4 CAF HAA1 HAA2 HAA3 CONECT CAE 4 CAF HAE1 HAE2 HAE3 CONECT CAF 4 CAA CAE NAG HAF CONECT NAG 3 CAF CAH HAG CONECT CAH 3 NAG NAI NAL CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK CAN CONECT CAK 3 CAJ NAL OAM CONECT NAL 3 CAH CAK C21 CONECT OAM 1 CAK CONECT CAN 3 CAJ CAO HAN CONECT CAO 3 CAN CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OAU CONECT CAR 3 CAQ CAS OAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAO CAS HAT CONECT C21 4 NAL H211 H212 H213 CONECT OAU 2 CAQ CAV CONECT CAV 4 OAU OAW HAV1 HAV2 CONECT OAW 2 CAR CAV CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAG 1 NAG CONECT HAN 1 CAN CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAV1 1 CAV CONECT HAV2 1 CAV END HET CWT 38 HETSYN CWT Leucettine L4 HETNAM CWT (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(pr HETNAM 2 CWT opan-2-ylamino)imidazol-4-one FORMUL CWT C15 H17 N3 O3 RESIDUE CWU 39 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C14 CONECT C9 3 C4 C8 C16 CONECT C10 3 C5 C7 C18 CONECT C11 3 C6 C12 O21 CONECT C12 3 C7 C11 O22 CONECT C13 3 C7 O19 O20 CONECT C14 4 C8 C17 H141 H142 CONECT C15 4 O21 O22 H151 H152 CONECT C16 4 C9 C17 C18 H16 CONECT C17 4 C14 C16 O23 H17 CONECT C18 4 C10 C16 H181 H182 CONECT O19 2 C13 H19 CONECT O20 1 C13 CONECT O21 2 C11 C15 CONECT O22 2 C12 C15 CONECT O23 2 C17 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 CONECT H17 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 O23 END HET CWU 39 HETNAM CWU 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl HETNAM 2 CWU ]-1,3-benzodioxole-4-carboxylic acid FORMUL CWU C18 H16 O5 RESIDUE CX1 80 CONECT C40 3 C41 C39 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 O47 C43 CONECT O47 2 C42 HO47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C39 H44 CONECT C39 3 C40 C44 C24 CONECT C24 4 C39 C23 H24 H24A CONECT C23 4 C24 C25 N22 H23 CONECT C25 3 C23 O26 O27 CONECT O26 2 C25 HO26 CONECT O27 1 C25 CONECT N22 3 C23 C20 HN22 CONECT C20 3 N22 O21 C18 CONECT O21 1 C20 CONECT C18 4 C20 C19 N16 H18 CONECT C19 4 C18 C33 H19 H19A CONECT C33 3 C19 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT N16 3 C18 C17 C14 CONECT C17 4 N16 H17 H17A H17B CONECT C14 3 N16 O15 C12 CONECT O15 1 C14 CONECT C12 4 C14 C13 N10 H12 CONECT C13 4 C12 C28 H13 H13A CONECT C28 3 C13 C29 N32 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 HN30 CONECT C31 3 N30 N32 H31 CONECT N32 2 C28 C31 CONECT N10 3 C12 C9 HN10 CONECT C9 3 N10 O11 O8 CONECT O11 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C5 H7 H7A CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO47 1 O47 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN30 1 N30 END HET CX1 80 HETNAM CX1 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala HETNAM 2 CX1 nyl-L-tyrosine FORMUL CX1 C33 H35 N5 O7 RESIDUE CX2 42 CONECT P 4 N4' O5' OP1 OP3 CONECT S 2 C8' HS CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT N4' 3 P C7' HN4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4' C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 1 P CONECT HS 1 S CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET CX2 42 HETNAM CX2 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosp HETNAM 2 CX2 horyl}cytidine FORMUL CX2 C11 H19 N4 O6 P1 S1 RESIDUE CX4 28 CONECT CAF 4 CAG CAP HAF HAFA CONECT CAG 4 CAF CAP HAG HAGA CONECT CAP 4 CAF CAG CAH HAP CONECT CAH 4 CAP NAK HAH HAHA CONECT NAK 3 CAH C6 HNAK CONECT C6 3 NAK C5 N1 CONECT C5 3 C6 CAD C4 CONECT CAD 3 C5 CAB HAD CONECT CAB 3 CAD CAL HAB CONECT CAL 3 CAB CLAA CAE CONECT CLAA 1 CAL CONECT CAE 3 CAL C4 HAE CONECT C4 3 C5 CAE N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAK 1 NAK CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT H2 1 C2 END HET CX4 28 HETNAM CX4 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine FORMUL CX4 C12 H12 Cl1 N3 RESIDUE CX5 33 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 H3 CONECT C6 3 C4 C5 N1 CONECT C7 3 C8 N1 H4 CONECT C8 3 C7 N2 H5 CONECT C9 3 C2 N3 O1 CONECT C11 4 C10 N3 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C14 4 C13 C10 H10 H11 CONECT C5 3 C1 C6 N2 CONECT N1 2 C6 C7 CONECT N2 2 C8 C5 CONECT C10 4 C11 C14 H12 H13 CONECT N3 3 C9 C11 C12 CONECT C12 4 C13 N3 H14 H15 CONECT O1 1 C9 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C12 END HET CX5 33 HETNAM CX5 piperidin-1-yl(quinoxalin-6-yl)methanone FORMUL CX5 C14 H15 N3 O1 RESIDUE CX6 31 CONECT O1 2 C1 C7 CONECT O2 1 C5 CONECT N1 3 C1 C4 C5 CONECT C1 4 O1 N1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 O1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 O4 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C13 CONECT O4 2 C10 C12 CONECT C12 4 O4 C13 H121 H122 CONECT C13 4 O3 C12 H131 H132 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET CX6 31 HETNAM CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2 HETNAM 2 CX6 ,1-B][1,3]BENZOXAZIN-11-ONE FORMUL CX6 C13 H13 N1 O4 RESIDUE CX9 46 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N1 3 C6 C2 CAK CONECT N7 3 C5 CAA C8 CONECT C4 3 C5 N9 N3 CONECT CAA 4 N7 HAA HAAA HAAB CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC HACA HACB CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT CAK 4 N1 CAL HAK HAKA CONECT CAL 4 CAK CA0 HAL HALA CONECT CA0 4 CAL N10 HA0 HA0A CONECT N10 3 CA0 CAP CAR CONECT CAP 3 N10 OAF CAV CONECT CAR 3 N10 NAZ OAH CONECT OAF 1 CAP CONECT CAV 3 CAP NAX CAT CONECT NAX 2 CAV CAJ CONECT CAT 3 CAV NAN NAZ CONECT CAJ 3 NAX NAN HAJ CONECT NAN 3 CAT CAJ HNAN CONECT NAZ 3 CAR CAT CAD CONECT CAD 4 NAZ HAD HADA HADB CONECT OAH 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT H8 1 C8 CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HA0 1 CA0 CONECT HA0A 1 CA0 CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET CX9 46 HETSYN CX9 BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3, HETSYN 2 CX9 6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO HETSYN 3 CX9 -1H-PURINE-2,6-DIONE HETNAM CX9 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PRO HETNAM 2 CX9 PYL]PURINE-2,6-DIONE FORMUL CX9 C16 H18 N8 O4 RESIDUE CXA 28 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 N17 HC13 CONECT C14 3 C13 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT N17 3 C13 S18 HN17 CONECT S18 4 N17 N19 O20 O21 CONECT N19 3 S18 H191 H192 CONECT O20 1 S18 CONECT O21 1 S18 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC13 1 C13 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT H191 1 N19 CONECT H192 1 N19 END HET CXA 28 HETNAM CXA PHENYLALANINE-N-SULFONAMIDE FORMUL CXA C9 H12 N2 O4 S1 RESIDUE CXB 28 CONECT C18 4 O17 H181 H182 H183 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 N16 C11 C14 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C7 H10 CONECT C7 4 N10 B H71 H72 CONECT B 3 C7 OB1 OB2 CONECT OB1 2 B HB1 CONECT OB2 2 B HB2 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H11 H12 CONECT N19 2 C14 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT H15 1 C15 CONECT H11 1 N18 CONECT H12 1 N18 END HET CXB 28 HETNAM CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]ME HETNAM 2 CXB THYLBORONIC ACID FORMUL CXB C7 H11 B1 N4 O4 S1 RESIDUE CXD 38 CONECT F01 1 C02 CONECT C02 3 F01 C03 C18 CONECT C03 3 C02 C04 C14 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 H05 CONECT C06 3 N05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C06 N09 C12 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 C08 N11 CL1 CONECT CL1 1 C12 CONECT C14 3 C03 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 CL2 C18 CONECT CL2 1 C16 CONECT C18 3 C02 C16 O19 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL3 C24 CONECT CL3 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 C28 C26 CONECT C28 3 C20 C25 H28 CONECT C26 2 C25 N27 CONECT N27 1 C26 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H14 1 C14 CONECT H05 1 N05 CONECT H09 1 N09 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H24 1 C24 END HET CXD 38 HETNAM CXD 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen HETNAM 2 CXD oxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxam HETNAM 3 CXD ide FORMUL CXD C18 H10 Cl3 F1 N4 O2 RESIDUE CXE 68 CONECT C1 4 C2 H011 H012 H013 CONECT C2 4 C1 C3 H021 H022 CONECT C3 4 C2 C4 H031 H032 CONECT C4 4 C3 C5 H041 H042 CONECT C5 4 C4 C6 H051 H052 CONECT C6 4 C5 C7 H061 H062 CONECT C7 4 C6 C8 H071 H072 CONECT C8 4 C7 C9 H081 H082 CONECT C9 4 C8 C10 H091 H092 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 H26 CONECT H011 1 C1 CONECT H012 1 C1 CONECT H013 1 C1 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H031 1 C3 CONECT H032 1 C3 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H051 1 C5 CONECT H052 1 C5 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H081 1 C8 CONECT H082 1 C8 CONECT H091 1 C9 CONECT H092 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 O26 END HET CXE 68 HETNAM CXE PENTAETHYLENE GLYCOL MONODECYL ETHER FORMUL CXE C20 H42 O6 RESIDUE CXF 22 CONECT C1 4 C2 C6 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N8 3 C1 C7 HN8 CONECT C7 3 N8 O9 H7 CONECT O9 1 C7 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN8 1 N8 CONECT H7 1 C7 END HET CXF 22 HETNAM CXF CYCLOHEXYLFORMAMIDE FORMUL CXF C7 H13 N1 O1 RESIDUE CXG 106 CONECT CAA 4 C1 C24 HAA1 HAA2 CONECT CBK 3 OAI N C1 CONECT OAI 1 CBK CONECT N 3 CBK CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CAE CG2 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CAE 4 CB HAE1 HAE2 HAE3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O NBG CONECT O 1 C CONECT NBG 3 C C9 HBG CONECT CBA 4 CBO C1 HBA1 HBA2 CONECT CBO 3 CBA CAT CAU CONECT CAT 3 CBO CAP HAT CONECT CAP 3 CAT CAN HAP CONECT CAN 3 CAP CAQ HAN CONECT CAQ 3 CAN CAU HAQ CONECT CAU 3 CBO CAQ HAU CONECT OAM 2 C1 HAM CONECT CBC 4 NBW C24 HBC1 HBC2 CONECT NBW 3 CBC NBH CBB CONECT NBH 3 NBW CBN HBH CONECT CBN 3 NBH OAL CBV CONECT OAL 1 CBN CONECT CBV 4 CBN CBY NBF HBV CONECT CBY 4 CBV CAF CAG CAH CONECT CAF 4 CBY HAF1 HAF2 HAF3 CONECT CAG 4 CBY HAG1 HAG2 HAG3 CONECT CAH 4 CBY HAH1 HAH2 HAH3 CONECT NBF 3 CBV CBL HBF CONECT CBL 3 NBF OAJ OBJ CONECT OAJ 1 CBL CONECT OBJ 2 CBL CAB CONECT CAB 4 OBJ HAB1 HAB2 HAB3 CONECT CBB 4 NBW CBP HBB1 HBB2 CONECT CBP 3 CBB CAW CAX CONECT CAW 3 CBP CAY HAW CONECT CAY 3 CAW CBQ HAY CONECT CAX 3 CBP CAZ HAX CONECT CAZ 3 CAX CBQ HAZ CONECT CBQ 3 CAY CAZ CBR CONECT CBR 3 CBQ CAV C53 CONECT CAV 3 CBR CAR HAV CONECT C1 4 CAA CBK CBA OAM CONECT CAR 3 CAV CAO HAR CONECT C9 4 NBG H91C H92C H93C CONECT CAO 3 CAR CAS HAO CONECT C24 4 CAA CBC H241 H242 CONECT CAS 3 CAO C53 HAS CONECT C53 3 CBR CAS H53 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT H241 1 C24 CONECT H242 1 C24 CONECT H 1 N CONECT HA 1 CA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBG 1 NBG CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAM 1 OAM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBH 1 NBH CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBV 1 CBV CONECT HBF 1 NBF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT H53 1 C53 CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS END HET CXG 106 HETNAM CXG METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY HETNAM 2 CXG LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY HETNAM 3 CXG LMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3 HETNAM 4 CXG ,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE FORMUL CXG C40 H55 N5 O6 RESIDUE CXL 19 CONECT C1 4 C2 C6 O H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT O 2 C1 HO CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO 1 O END HET CXL 19 HETNAM CXL CYCLOHEXANOL FORMUL CXL C6 H12 O1 RESIDUE CXM 23 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 3 N ON1 ON2 CONECT ON1 1 CN CONECT ON2 2 CN HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 ON2 CONECT HXT 1 OXT END HET CXM 23 HETNAM CXM N-CARBOXYMETHIONINE FORMUL CXM C6 H11 N1 O4 S1 RESIDUE CXN 47 CONECT C1 3 O1 C2 N7 CONECT O1 1 C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N7 S4 H3 CONECT N7 3 C1 C3 C6 CONECT C6 4 N7 C8 C5 H6 CONECT C8 3 C6 O81 O82 CONECT O81 2 C8 H81 CONECT O82 1 C8 CONECT C5 4 C6 C51 C52 S4 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT S4 2 C3 C5 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT N25 2 O24 C26 CONECT O24 2 N25 C23 CONECT C23 3 C22 O24 C27 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H271 H272 H273 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 CL C30 CONECT CL 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 O81 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HN2 1 N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET CXN 47 HETSYN CXN [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN HETNAM CXN CLOXACILLIN FORMUL CXN C19 H18 Cl1 N3 O5 S1 RESIDUE CXO 16 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C1 3 C2 C6 O1 CONECT O1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CXO 16 HETNAM CXO CYCLOHEXANE-1,2-DIONE FORMUL CXO C6 H8 O2 RESIDUE CXP 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 END HET CXP 27 HETNAM CXP CYCLOHEXANE PROPIONIC ACID FORMUL CXP C9 H16 O2 RESIDUE CXR 56 CONECT O2B 1 PB CONECT PB 4 O2B O3A O1B O5D CONECT O3A 2 PB PA CONECT O1B 2 PB H1B CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H11 H12 CONECT C4D 4 C5D C3D O4D H4' CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D H2 CONECT C2D 4 C3D O2D C1D H1 CONECT O2D 2 C2D H2' CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H1' CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 N6 C5 CONECT N6 2 C6 HN6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' C4' O3' H6 CONECT C4' 4 O4' C3' C5' H5 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O3A O5' O2A O1A CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT HN6 1 N6 CONECT O3' 2 C3' H7 xxCONECT H1B 1 O1B CONECT H11 1 C5D CONECT H12 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT H2 1 O3D CONECT H1 1 C2D CONECT H2' 1 O2D CONECT H1' 1 C1D CONECT H8 1 C8 CONECT H3 1 C2 CONECT H4 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H6 1 C3' CONECT H5 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1A 1 O1A CONECT H7 1 O3' END HET CXR 56 HETSYN CXR CYCLIC ADP-RIBOSE HETNAM CXR CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE FORMUL CXR C15 H21 N5 O13 P2 RESIDUE CXS 33 CONECT S 4 O1 O2 O3 C1 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N H31 H32 CONECT N 3 C3 C4 HN CONECT C4 4 N C5 C9 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C4 C8 H91 H92 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN 1 N CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET CXS 33 HETNAM CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID FORMUL CXS C9 H19 N1 O3 S1 RESIDUE CXT 97 CONECT C1 4 C2 O1 O2 H1 CONECT C2 4 C1 C3 O3 H2 CONECT C3 4 C2 C4 O4 H3 CONECT C4 4 C3 C5 O5 H4 CONECT C5 4 C4 C6 O1 H5 CONECT C6 4 C5 O12 H61 H62 CONECT C7 3 C8 O3 O13 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 C5 CONECT O2 2 C1 C22 CONECT O3 2 C2 C7 CONECT O13 1 C7 CONECT O4 2 C3 S1 CONECT S1 4 O4 O6 O7 O8 CONECT O6 2 S1 H6 CONECT O7 1 S1 CONECT O8 1 S1 CONECT O5 2 C4 S2 CONECT S2 4 O5 O9 O10 O11 CONECT O9 1 S2 CONECT O10 2 S2 H10 CONECT O11 1 S2 CONECT O12 2 C6 H121 CONECT C21 4 C22 C30 H211 H212 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C37 C38 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C34 C35 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C21 C25 C29 C39 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C36 H33 CONECT C34 4 C28 C33 H341 H342 CONECT C35 4 C28 C36 O21 H35 CONECT C36 3 C33 C35 C40 CONECT C37 3 C24 O22 O23 CONECT O22 2 C37 HB CONECT O23 1 C37 CONECT C38 3 C24 O24 O25 CONECT O24 2 C38 H24 CONECT O25 1 C38 CONECT C39 4 C30 H391 H392 H393 CONECT C40 3 C36 H401 H402 CONECT O21 2 C35 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 O6 CONECT H10 1 O10 CONECT H121 1 O12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT HB 1 O22 CONECT H24 1 O24 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H21 1 O21 END HET CXT 97 HETNAM CXT CARBOXYATRACTYLOSIDE FORMUL CXT C31 H46 O18 S2 RESIDUE CXU 49 CONECT CL 1 C29 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C51 C52 CONECT C6 4 C5 N7 C8 H6 CONECT N7 3 C3 C6 HN7 CONECT C8 3 C6 O81 O82 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 N25 CONECT N25 2 O24 C26 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H27 H27A H27B CONECT C28 3 C26 C29 C33 CONECT C29 3 CL C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C51 4 C5 H51 H51A H51B CONECT C52 4 C5 H52 H52A H52B CONECT O81 2 C8 HO81 CONECT O82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT HO81 1 O81 END HET CXU 49 HETSYN CXU (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox HETSYN 2 CXU azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3- HETSYN 3 CXU thiazolidine-4-carboxylic acid HETNAM CXU CLOXACILLIN (OPEN FORM) FORMUL CXU C19 H20 Cl1 N3 O5 S1 RESIDUE CXV 49 CONECT CL 1 C29 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C51 C52 CONECT C6 4 C5 N7 C8 H6 CONECT N7 3 C3 C6 HN7 CONECT C8 3 C6 O81 O82 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 N25 CONECT N25 2 O24 C26 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H27 H27A H27B CONECT C28 3 C26 C29 C33 CONECT C29 3 CL C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C51 4 C5 H51 H51A H51B CONECT C52 4 C5 H52 H52A H52B CONECT O81 2 C8 HO81 CONECT O82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT HO81 1 O81 END HET CXV 49 HETSYN CXV CLOXACILLIN open form (1R form) HETNAM CXV (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox HETNAM 2 CXV azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3- HETNAM 3 CXV thiazolidine-4-carboxylic acid FORMUL CXV C19 H20 Cl1 N3 O5 S1 RESIDUE CXW 54 CONECT O22 2 C22 H1 CONECT C22 3 O22 C23 C21 CONECT C23 3 C22 C24 H2 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C26 H4 CONECT C26 3 C25 C21 H5 CONECT C21 3 C22 C26 C13 CONECT C13 4 C21 N12 H6 H7 CONECT N12 3 C13 C11 H8 CONECT C11 4 N12 C10 H10 H11 CONECT C10 4 C11 O09 H12 H13 CONECT O09 2 C10 C4' CONECT C4' 4 O09 C5' C3' H14 CONECT C5' 4 C4' N1' H15 H16 CONECT N1' 3 C5' C2' H17 CONECT C2' 4 N1' C3' H19 H20 CONECT C3' 4 C4' C2' C08 H21 CONECT C08 4 C3' C06 H22 H23 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H24 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H25 H26 H27 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H28 H29 CONECT C03 3 C04 C02 H30 CONECT H1 1 O22 CONECT H2 1 C23 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 N12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 N1' CONECT H19 1 C2' CONECT H20 1 C2' CONECT H21 1 C3' CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 C05 CONECT H25 1 C07 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 N02 CONECT H29 1 N02 CONECT H30 1 C03 END HET CXW 54 HETNAM CXW 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methy HETNAM 2 CXW l]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol FORMUL CXW C20 H28 N4 O2 RESIDUE CXX 45 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 C13 H51 H52 CONECT C6 4 C5 C12 H61 H62 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C13 3 C4 C5 C14 CONECT C14 3 C1 C13 N1 CONECT C17 4 C16 N2 H171 H172 CONECT C18 4 N2 H181 H182 H183 CONECT C7 3 C8 C12 H7 CONECT C12 3 C6 C11 C7 CONECT C15 4 C16 N1 H151 H152 CONECT C16 4 C17 C15 H161 H162 CONECT C19 4 N2 H191 H192 H193 CONECT N1 3 C11 C14 C15 CONECT N2 3 C17 C18 C19 CONECT CL2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H52 1 C5 CONECT H62 1 C6 END HET CXX 45 HETSYN CXX 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-d HETSYN 2 CXX ibenz[b,f]azepine HETNAM CXX 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPRO HETNAM 2 CXX PAN-1-AMINE FORMUL CXX C19 H23 Cl1 N2 RESIDUE CXY 57 CONECT O1B 1 PB CONECT PB 4 O1B O2B O1' O3A CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D H7 CONECT C1D 4 O4D C2D N1 H1D CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT N4 3 C4 HN41 HN42 CONECT O2 1 C2 CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5D H5B CONECT O2' 2 C2' H3 CONECT O3' 2 C3' H2 CONECT O4' 2 C4' H1 CONECT O5' 2 C1' C5' xxCONECT H2B 1 O2B xxCONECT H1A 1 O1A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H2D 1 C2D CONECT H7 1 O2D CONECT H1D 1 C1D CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5D 1 C5' CONECT H5B 1 C5' CONECT H3 1 O2' CONECT H2 1 O3' CONECT H1 1 O4' END HET CXY 57 HETNAM CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL CXY C14 H23 N3 O15 P2 RESIDUE CXZ 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 HN1 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT N2 3 C8 C9 C12 CONECT C9 4 N2 C10 H9 H9A CONECT C10 4 C9 O1 H10 H10A CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 N2 C11 H12 H12A CONECT C13 3 C4 N3 C14 CONECT N3 2 C13 O2 CONECT O2 2 C3 N3 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL CONECT C17 3 C16 C18 O4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 O3 CONECT O3 2 C19 HO3 CONECT O4 2 C17 HO4 CONECT CL 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET CXZ 47 HETNAM CXZ 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzis HETNAM 2 CXZ oxazol-3-yl}benzene-1,3-diol FORMUL CXZ C19 H20 Cl1 N3 O4 RESIDUE CY0 50 CONECT CAI 3 CAF CAX HAI CONECT CAF 3 CAI CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAG CAX HAJ CONECT CAX 3 CAI CAJ NAT CONECT NAT 3 CAX C6 HAT CONECT C6 3 NAT C5 N1 CONECT C5 3 C6 CAM C4 CONECT CAM 3 C5 CAY HAM CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 CAL CONECT CAL 3 C4 CAK HAL CONECT CAK 3 CAL CAY HAK CONECT CAY 3 CAM CAK NAS CONECT NAS 3 CAY CAW HAS CONECT CAW 3 NAS OAC CAO CONECT OAC 1 CAW CONECT CAO 4 CAW CAN HAO1 HAO2 CONECT CAN 4 CAO SAU HAN1 HAN2 CONECT SAU 2 CAN CB CONECT CB 4 SAU CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HOT CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAT 1 NAT CONECT HAM 1 CAM CONECT H2 1 C2 CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOT 1 OXT END HET CY0 50 HETNAM CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-C HETNAM 2 CY0 YSTEINE FORMUL CY0 C20 H21 N5 O3 S1 RESIDUE CY1 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE OAC CM CONECT OAC 1 CZ CONECT CM 4 CZ HM1 HM2 HM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET CY1 24 HETNAM CY1 ACETAMIDOMETHYLCYSTEINE FORMUL CY1 C6 H12 N2 O3 S1 RESIDUE CY3 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT N1 3 C HN11 HN12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CY3 15 HETNAM CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE FORMUL CY3 C3 H8 N2 O1 S1 RESIDUE CY4 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CA1 CONECT CA1 3 SG CA2 OA1 CONECT CA2 4 CA1 CA3 HA22 HA23 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 HA32 HA33 CONECT CA4 4 CA3 HA41 HA42 HA43 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 CONECT HXT 1 OXT END HET CY4 25 HETNAM CY4 S-BUTYRYL-CYSTEIN FORMUL CY4 C7 H13 N1 O3 S1 RESIDUE CY6 82 CONECT C5 4 C6 H51 H52 H53 CONECT C6 3 C5 O7 C10 CONECT O7 2 C6 N8 CONECT N8 2 O7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C6 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C14 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C29 3 C21 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C40 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C32 C41 H401 H402 CONECT C41 4 C40 C42 C45 H41 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 H44 CONECT C45 3 C41 N44 O46 CONECT O46 1 C45 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 N44 END HET CY6 82 HETNAM CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROL HETNAM 2 CY6 IDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC HETNAM 3 CY6 -8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE FORMUL CY6 C29 H42 N4 O7 RESIDUE CY7 83 CONECT CAN 3 CAL CBK HAN CONECT CAL 3 CAN CAK HAL CONECT CAK 3 CAL CAM HAK CONECT CAM 3 CAK NAZ HAM CONECT NAZ 2 CAM CBK CONECT CBK 3 CAN NAZ CAV CONECT CAV 4 CBK OBE HAV1 HAV2 CONECT OBE 2 CAV CBN CONECT CBN 3 OBE CBJ CAP CONECT CBJ 3 CBN CAR CLA CONECT CAR 3 CBJ CBI HAR CONECT CLA 1 CBJ CONECT CAP 3 CBN CAO HAP CONECT CAO 3 CAP CBI HAO CONECT CBI 3 CAR CAO NBC CONECT NBC 2 CBI CBP CONECT CBP 3 NBC CBR CBL CONECT CBR 3 CBP CAS CBQ CONECT CAS 3 CBR CBM HAS CONECT CBL 3 CBP CAJ CAQ CONECT CAJ 2 CBL NAD CONECT NAD 1 CAJ CONECT CAQ 3 CBL NBA HAQ CONECT NBA 3 CAQ CBQ HBA CONECT CBQ 3 CBR NBA CAT CONECT CAT 3 CBQ CBO HAT CONECT CBO 3 CAT OBD CBM CONECT OBD 2 CBO CAU CONECT CAU 4 OBD CAA HAU1 HAU2 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CBM 3 CAS CBO NBB CONECT NBB 3 CBM CBH HBB CONECT CBH 3 NBB OAG CAX CONECT OAG 1 CBH CONECT CAX 4 CBH CBT HAX1 HAX2 CONECT CBT 4 CAX CAY SG HBT CONECT CAY 4 CBT NBU HAY1 HAY2 CONECT NBU 3 CAY CAB CAC CONECT CAB 4 NBU HAB1 HAB2 HAB3 CONECT CAC 4 NBU HAC1 HAC2 HAC3 CONECT SG 2 CBT CB CONECT CB 4 SG CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HOT CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HBA 1 NBA CONECT HAT 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBB 1 NBB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBT 1 CBT CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOT 1 OXT END HET CY7 83 HETNAM CY7 S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PH HETNAM 2 CY7 ENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]A HETNAM 3 CY7 MINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE FORMUL CY7 C33 H36 Cl1 N7 O5 S1 RESIDUE CY9 74 CONECT C1 3 O1 N2 C9 CONECT C5 4 C4 C6 C11 H5 CONECT C4 4 C5 C3 C9 H4 CONECT C3 4 C4 C10 N2 H3 CONECT O1 1 C1 CONECT C6 3 C5 C12 C7 CONECT C25 3 C26 C24 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C24 3 C25 C29 C10 CONECT C10 4 C3 C24 H10 H10A CONECT N2 3 C1 C3 HN2 CONECT C9 4 C1 C4 C8 C21 CONECT C11 4 C5 H11 H11A H11B CONECT C12 3 C6 H12 H12A CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C9 C7 C13 H8 CONECT C13 3 C8 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C22 C17 H16 CONECT C22 4 C16 H22 H22A H22B CONECT C17 3 C16 O17 C18 CONECT O17 1 C17 CONECT C18 4 C17 O18 C23 C19 CONECT O18 2 C18 HO18 CONECT C23 4 C18 H23 H23A H23B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C9 C20 O21 H21 CONECT O21 2 C21 C30 CONECT C30 3 O21 C31 O30 CONECT C31 4 C30 H31 H31A H31B CONECT O30 1 C30 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO18 1 O18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET CY9 74 HETSYN CY9 Cytochalasin D HETNAM CY9 (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,1 HETNAM 2 CY9 2-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo- HETNAM 3 CY9 2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundec HETNAM 4 CY9 a[d]isoindol-15-yl acetate FORMUL CY9 C30 H37 N1 O6 RESIDUE CYA 2 END HET CYA 2 HETNAM CYA TWO OXYGEN ATOMS BOUND TO SG OF CYS FORMUL CYA O2 RESIDUE CYB 82 CONECT CHA 3 C1A C4D HHA CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 4 C4A C1B HHB1 HHB2 CONECT NB 3 C1B C4B HB CONECT C1B 4 CHB NB C2B H1B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OB 1 C4B CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 4 NC C3C CHD H4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT OC 1 C1C CONECT CHD 4 C4C C1D HHD1 HHD2 CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB1 1 CHB CONECT HHB2 1 CHB CONECT HB 1 NB CONECT H1B 1 C1B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HC 1 NC CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD1 1 CHD CONECT HHD2 1 CHD CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CYB 82 HETNAM CYB PHYCOUROBILIN FORMUL CYB C32 H40 N4 O6 RESIDUE CYC 83 CONECT CHA 3 C1A C4D HHA CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OB 1 C4B CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT OC 1 C1C CONECT CHD 3 C4C C1D HHD CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HC 1 NC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD 1 CHD CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CYC 83 HETNAM CYC PHYCOCYANOBILIN FORMUL CYC C33 H40 N4 O6 RESIDUE CYD 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 SG C2 H11 H12 CONECT N1 3 C5 HN11 HN12 CONECT C5 4 N1 C4 C6 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C1 C3 O1 CONECT O1 1 C2 CONECT C6 3 C5 OT3 OT4 CONECT OT3 2 C6 HT3 CONECT OT4 1 C6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HT3 1 OT3 END HET CYD 33 HETNAM CYD 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID FORMUL CYD C9 H16 N2 O5 S1 RESIDUE CYE 124 CONECT N16 3 C2 H55 H56 CONECT C2 4 N16 C3 H2 H3 CONECT C3 4 C2 C39 H4 H5 CONECT C39 4 C3 N14 H43 H44 CONECT N14 3 C39 C38 C40 CONECT C38 3 N14 C36 H42 CONECT C36 3 C38 N13 C37 CONECT N13 3 C36 C35 H40 CONECT C35 3 N13 O7 C34 CONECT O7 1 C35 CONECT C34 3 C35 C31 N12 CONECT C31 3 C34 C30 H35 CONECT C30 3 C31 N11 C32 CONECT N11 3 C30 C29 H34 CONECT C29 3 N11 O6 C28 CONECT O6 1 C29 CONECT C28 3 C29 C25 N10 CONECT C25 3 C28 C24 H29 CONECT C24 3 C25 N9 C26 CONECT N9 3 C24 C23 H28 CONECT C23 3 N9 O5 C41 CONECT O5 1 C23 CONECT C41 4 C23 C21 H45 H46 CONECT C21 4 C41 C20 H26 H27 CONECT C20 4 C21 N8 H24 H25 CONECT N8 3 C20 C22 H23 CONECT C22 3 N8 O4 C19 CONECT O4 1 C22 CONECT C19 3 C22 C16 N7 CONECT C16 3 C19 C15 H17 CONECT C15 3 C16 N6 C17 CONECT N6 3 C15 C14 H16 CONECT C14 3 N6 O3 C13 CONECT O3 1 C14 CONECT C13 3 C14 C10 N5 CONECT C10 3 C13 C9 H11 CONECT C9 3 C10 N4 C11 CONECT N4 3 C9 C8 H10 CONECT C8 3 N4 O2 C7 CONECT O2 1 C8 CONECT C7 3 C8 N2 N3 CONECT N2 2 C7 C4 CONECT C4 3 N2 N15 C5 CONECT N15 3 C4 C44 H51 CONECT C44 3 N15 O8 C45 CONECT O8 1 C44 CONECT C45 4 C44 C43 H52 H53 CONECT C43 4 C45 C42 H49 H50 CONECT C42 4 C43 N1 H47 H48 CONECT N1 3 C42 C1 H1 CONECT C1 3 N1 O1 C40 CONECT O1 1 C1 CONECT C40 3 N14 C1 C37 CONECT C37 3 C36 C40 H41 CONECT C5 3 C4 N3 H6 CONECT N3 3 C7 C5 C6 CONECT C6 4 N3 H7 H8 H9 CONECT C11 3 C9 N5 H12 CONECT N5 3 C13 C11 C12 CONECT C12 4 N5 H13 H14 H15 CONECT C17 3 C15 N7 H18 CONECT N7 3 C19 C17 C18 CONECT C18 4 N7 H19 H20 H22 CONECT C26 3 C24 N10 H30 CONECT N10 4 C28 C26 C27 H21 CONECT C27 4 N10 H31 H32 H33 CONECT C32 3 C30 N12 H36 CONECT N12 3 C34 C32 C33 CONECT C33 4 N12 H37 H38 H39 CONECT H55 1 N16 CONECT H56 1 N16 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H42 1 C38 CONECT H40 1 N13 CONECT H35 1 C31 CONECT H34 1 N11 CONECT H29 1 C25 CONECT H28 1 N9 CONECT H45 1 C41 CONECT H46 1 C41 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H23 1 N8 CONECT H17 1 C16 CONECT H16 1 N6 CONECT H11 1 C10 CONECT H10 1 N4 CONECT H51 1 N15 CONECT H52 1 C45 CONECT H53 1 C45 CONECT H49 1 C43 CONECT H50 1 C43 CONECT H47 1 C42 CONECT H48 1 C42 CONECT H1 1 N1 CONECT H41 1 C37 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C18 CONECT H30 1 C26 CONECT H21 1 N10 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET CYE 124 HETNAM CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20, HETNAM 2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45 HETNAM 3 CYE ,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10 HETNAM 4 CYE ,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52 HETNAM 5 CYE ),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODE HETNAM 6 CYE CAENE FORMUL CYE C45 H55 N16 O8 1+ RESIDUE CYF 59 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 NL CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT NL 3 C17 CL HNL CONECT CL 3 NL OL CAL CONECT OL 1 CL CONECT CAL 4 CL SG HAL3 HAL2 CONECT SG 2 CAL CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT O 1 C CONECT C 3 CA O NT CONECT NT 3 C HNT1 HNT2 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT HNL 1 NL CONECT HAL3 1 CAL CONECT HAL2 1 CAL CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HNT1 1 NT CONECT HNT2 1 NT END HET CYF 59 HETNAM CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2 HETNAM 2 CYF -(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC A HETNAM 3 CYF CID FORMUL CYF C25 H23 N3 O7 S1 RESIDUE CYG 30 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD1 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB13 HB12 CONECT CG1 4 CB1 CD1 HG13 HG12 CONECT CD1 3 SG CG1 OE2 CONECT OE2 1 CD1 CONECT C1 3 CA1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB13 1 CB1 CONECT HB12 1 CB1 CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CYG 30 HETNAM CYG 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC HETNAM 2 CYG ACID FORMUL CYG C8 H14 N2 O5 S1 RESIDUE CYH 17 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CYH 17 HETNAM CYH CYCLOHEXANONE FORMUL CYH C6 H10 O1 RESIDUE CYI 19 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N 2 C4 C CONECT C 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CYI 19 HETNAM CYI CYCLOHEXYL ISOCYANIDE FORMUL CYI C7 H11 N1 RESIDUE CYJ 52 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 N6 H7C1 H7C2 CONECT N6 3 C7 C5 H6 CONECT C5 4 N6 C4 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 N6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 O1 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET CYJ 52 HETSYN CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-ME HETSYN 2 CYJ THYL]-PROPYLIDENEAMINO)-HEXANOIC ACID HETNAM CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)P HETNAM 2 CYJ IPERIDIN-3-YLIDENE]-L-LYSINE FORMUL CYJ C16 H27 N3 O6 RESIDUE CYK 34 CONECT C2 4 C3 C1 H2 H2A CONECT C5 3 O3 N1 C6 CONECT C4 3 C3 O2 O1 CONECT O3 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 C2 C4 N1 H3 CONECT O2 2 C4 HO2 CONECT O1 1 C4 CONECT C1 4 C2 S H1 H1A CONECT S 2 C1 HS CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HS 1 S CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET CYK 34 HETNAM CYK N-hexanoyl-L-homocysteine FORMUL CYK C10 H19 N1 O3 S1 RESIDUE CYL 25 CONECT C1 4 C2 N1 C7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT N1 3 C1 HN11 HN12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C7 3 C1 C5 H7 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HO6 1 O6 END HET CYL 25 HETNAM CYL VALIENAMINE FORMUL CYL C7 H13 N1 O4 RESIDUE CYM 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET CYM 17 HETNAM CYM S-METHYLCYSTEINE FORMUL CYM C4 H9 N1 O2 S1 RESIDUE CYN 2 CONECT C 1 N CONECT N 1 C END HET CYN 2 HETNAM CYN CYANIDE ION FORMUL CYN C1 N1 1- RESIDUE CYO 3 END HET CYO 3 HETNAM CYO OXYGENS BOUND TO CYS SG FORMUL CYO O3 RESIDUE CYP 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT O12 2 C1 HO2 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O12 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET CYP 62 HETNAM CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHR HETNAM 2 CYP ENE FORMUL CYP C24 H27 N3 O7 S1 RESIDUE CYQ 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG P HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 CD O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET CYQ 22 HETSYN CYQ S-METHYL PHOSPHOCYSTEINE HETNAM CYQ 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID FORMUL CYQ C4 H10 N1 O5 P1 S1 RESIDUE CYR 37 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N2 C3 HC2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N7 SG CONECT N7 3 C7 HN71 HN72 CONECT SG 2 C7 CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET CYR 37 HETSYN CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE HETNAM CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)ME HETNAM 2 CYR THYL]-L-ORNITHINATE FORMUL CYR C9 H19 N4 O4 S1 1+ RESIDUE CYS 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CYS 14 HETNAM CYS CYSTEINE FORMUL CYS C3 H7 N1 O2 S1 RESIDUE CYT 13 CONECT N3 3 C4 C2 HN3 CONECT C4 3 N3 N4 C5 CONECT N1 2 C2 C6 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CYT 13 HETSYN CYT CYTOSINE HETNAM CYT 6-AMINOPYRIMIDIN-2(1H)-ONE FORMUL CYT C4 H5 N3 O1 RESIDUE CYU 151 CONECT P1 4 O4 O5 O6 O7 CONECT O1 2 C11 HO1 CONECT O2 2 C13 HO2 CONECT O3 2 C15 C45 CONECT O4 2 P1 C17 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT O7 1 P1 CONECT O8 2 C16 C19 CONECT O9 2 C21 HO9 CONECT O10 2 C19 C23 CONECT O11 2 C29 C28 CONECT N1 1 C1 CONECT N2 2 C27 C29 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C50 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C49 CONECT C8 3 C7 C9 C48 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C47 H10 CONECT C11 4 O1 C10 C12 H11 CONECT C12 4 C11 C13 C46 H12 CONECT C13 4 O2 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 O3 C14 C16 H15 CONECT C16 4 O8 C15 C17 H16 CONECT C17 4 O4 C16 C18 H17 CONECT C18 4 C17 C19 C43 C44 CONECT C19 4 O8 O10 C18 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 O9 C20 C22 H21 CONECT C22 4 C21 C23 C42 H22 CONECT C23 4 O10 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N2 C26 C28 CONECT C29 3 O11 N2 C30 CONECT C28 3 O11 C27 H28 CONECT C30 4 C29 C31 C41 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N3 H321 H322 CONECT C41 4 C30 H411 H412 H413 CONECT C42 4 C22 H421 H422 H423 CONECT C43 4 C18 H431 H432 H433 CONECT C44 4 C18 H441 H442 H443 CONECT C45 4 O3 H451 H452 H453 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C10 H471 H472 H473 CONECT C48 4 C8 H481 H482 H483 CONECT C49 4 C7 H491 H492 H493 CONECT C50 4 C3 H501 H502 H503 CONECT C33 3 C34 N3 O12 CONECT C34 4 C33 C35 O13 H34 CONECT C35 4 C34 C36 O14 H35 CONECT C36 4 C35 C37 N4 H36 CONECT C37 4 C36 O15 H371 H372 CONECT C38 4 O15 H381 H382 H383 CONECT C39 4 N4 H391 H392 H393 CONECT C40 4 N4 H401 H402 H403 CONECT N3 3 C32 C33 HN3 CONECT N4 3 C36 C39 C40 CONECT O12 1 C33 CONECT O13 2 C34 HO13 CONECT O14 2 C35 HO14 CONECT O15 2 C37 C38 CONECT HO1 1 O1 CONECT HO2 1 O2 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N3 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET CYU 151 HETNAM CYU CALYCULIN A FORMUL CYU C50 H81 N4 O15 P1 RESIDUE CYV 99 CONECT O43 1 C42 CONECT C42 3 O43 O44 N41 CONECT O44 2 C42 C46 CONECT C46 4 O44 C49 C48 C47 CONECT C49 4 C46 H491 H492 H493 CONECT C48 4 C46 H481 H482 H483 CONECT C47 4 C46 H471 H472 H473 CONECT N41 3 C42 C39 HN41 CONECT C39 4 N41 C40 C37 H39 CONECT C40 4 C39 O45 H401 H402 CONECT O45 2 C40 HO45 CONECT C37 3 C39 O38 N36 CONECT O38 1 C37 CONECT N36 3 C37 C32 HN36 CONECT C32 4 N36 C33 C30 H32 CONECT C33 4 C32 C35 C34 H33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT C30 3 C32 O31 C29 CONECT O31 1 C30 CONECT C29 4 C30 C22 H291 H292 CONECT C22 4 C29 C23 C21 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C21 3 C22 O28 N20 CONECT O28 1 C21 CONECT N20 3 C21 C12 HN20 CONECT C12 4 N20 C5 C19 H12 CONECT C5 4 C12 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O11 O8 CONECT O11 2 C7 C9 CONECT C9 4 O11 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT O8 1 C7 CONECT C19 4 C12 C13 H191 H192 CONECT C13 4 C19 C14 C17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 HN16 CONECT C17 3 C13 N16 O18 CONECT O18 1 C17 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT HN41 1 N41 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HO45 1 O45 CONECT HN36 1 N36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN20 1 N20 CONECT H12 1 C12 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 END HET CYV 99 HETNAM CYV ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SE HETNAM 2 CYV RYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPT HETNAM 3 CYV ANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE FORMUL CYV C32 H54 N4 O9 RESIDUE CYW 23 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB C1 CONECT HN 1 N CONECT C1 3 SG O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 H3A H3B CONECT OXT 2 C HXT CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HXT 1 OXT END HET CYW 23 HETSYN CYW lactoylglutathione HETNAM CYW S-[(2R)-2-hydroxypropanoyl]-L-cysteine FORMUL CYW C6 H11 N1 O4 S1 RESIDUE CYX 19 CONECT C1 3 C2 O3 H11 CONECT C2 3 C1 C4 C5 CONECT O3 1 C1 CONECT C4 3 C2 H41 H42 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 P7 H61 H62 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 H81 CONECT O9 2 P7 H91 CONECT O10 1 P7 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT H81 1 O8 xxCONECT H91 1 O9 END HET CYX 19 HETNAM CYX (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID FORMUL CYX C5 H9 O4 P1 RESIDUE CYY 25 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C3 HN31 HN32 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET CYY 25 HETNAM CYY 2-DEOXYSTREPTAMINE FORMUL CYY C6 H14 N2 O3 RESIDUE CYZ 40 CONECT C1 4 C2 C6 C8 H11A CONECT C2 4 C1 C3 C7 H21 CONECT C3 3 C2 C4 H31A CONECT C4 3 C3 C5 H41 CONECT C5 4 C4 C6 C7 H51 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C2 C5 H71 H72 CONECT C8 4 C1 N1 N2 H81 CONECT N1 3 C8 S1 HN1 CONECT S1 4 N1 C9 O1 O2 CONECT C9 3 S1 C10 C11 CONECT C10 3 C9 N2 C14 CONECT N2 3 C8 C10 HN2 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 S2 CONECT C13 3 C12 C14 CL CONECT C14 3 C10 C13 H14 CONECT CL 1 C13 CONECT S2 4 C12 O3 O4 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H31 H32 CONECT H11A 1 C1 CONECT H21 1 C2 CONECT H31A 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H31 1 N3 CONECT H32 1 N3 END HET CYZ 40 HETSYN CYZ 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H HETSYN 2 CYZ -1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE HETNAM CYZ CYCLOTHIAZIDE FORMUL CYZ C14 H16 Cl1 N3 O4 S2 RESIDUE CZ0 29 CONECT C1 3 C2 C4 H1 CONECT N1 3 O2 C3 O3 CONECT C2 3 C1 C3 O15 CONECT O2 1 N1 CONECT C3 3 N1 C2 C6 CONECT O3 1 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C10 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C7 C9 O11 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 O16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C17 CONECT O15 2 C2 HO15 CONECT O16 1 C12 CONECT C17 4 C14 H17 H17A H17B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET CZ0 29 HETNAM CZ0 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one FORMUL CZ0 C14 H9 N1 O5 RESIDUE CZ2 18 CONECT N 3 CA H2 H CONECT CA 4 N CB C HCA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB AS CONECT C 3 CA O OXT CONECT O 1 C CONECT AS 3 SG O1 O2 CONECT O1 2 AS HO1 CONECT O2 2 AS HO2 CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CZ2 18 HETSYN CZ2 THIARSA DIHYDROXY CYSTEINE HETNAM CZ2 S-(DIHYDROXYARSINO)CYSTEINE FORMUL CZ2 C3 H8 As1 N1 O4 S1 RESIDUE CZ3 128 CONECT CAU 3 CAQ CCA HAU CONECT CAQ 3 CAU CAO HAQ CONECT CAO 3 CAQ CAR HAO CONECT CAR 3 CAO CAV HAR CONECT CAV 3 CAR CCA HAV CONECT CCA 3 CAU CAV SBU CONECT SBU 2 CCA CCC CONECT CCC 3 SBU NBK NCO CONECT NBK 2 CCC NBI CONECT NBI 2 NBK NBM CONECT NBM 2 NBI NCO CONECT NCO 3 CCC NBM CBG CONECT CBG 4 NCO CCI HBG HBGA CONECT CCI 4 CBG CBC NCM HCI CONECT CBC 4 CCI CBA HBC HBCA CONECT CBA 4 CBC CBE HBA HBAA CONECT CBE 4 CBA NCM HBE HBEA CONECT NCM 3 CCI CBE CBY CONECT CBY 3 NCM OAI CCK CONECT OAI 1 CBY CONECT CCK 4 CBY NBO CCG HCK CONECT NBO 3 CCK C HNBO CONECT C 3 NBO O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA HB HBB HBD CONECT N 3 CA CAA HN CONECT CAA 4 N HAA HAAA HAAB CONECT CCG 4 CCK CAE OBS HCG CONECT CAE 4 CCG HAE HAEA HAEB CONECT OBS 2 CCG CAY CONECT CAY 4 OBS CAM HAY HAYA CONECT CAM 2 CAY CAK CONECT CAK 2 CAM CAL CONECT CAL 2 CAK CAN CONECT CAN 2 CAL CAZ CONECT CAZ 4 CAN OBT HAZ HAZA CONECT OBT 2 CAZ CCH CONECT CCH 4 OBT CAF CCL HCH CONECT CAF 4 CCH HAF HAFA HAFB CONECT CCL 4 CCH NBP CBZ HCL CONECT NBP 3 CCL CBX HNBP CONECT CBX 3 NBP OAH CCF CONECT OAH 1 CBX CONECT CCF 4 CBX CAD NBR HCF CONECT CAD 4 CCF HAD HADA HADB CONECT NBR 3 CCF CAB HNBR CONECT CAB 4 NBR HAB HABA HABB CONECT CBZ 3 CCL OAJ NCN CONECT OAJ 1 CBZ CONECT NCN 3 CBZ CBF CCJ CONECT CBF 4 NCN CBB HBF HBFA CONECT CBB 4 CBF CBD HBBA HBBB CONECT CBD 4 CBB CCJ HBDA HBDB CONECT CCJ 4 NCN CBD CBH HCJ CONECT CBH 4 CCJ NCP HBH HBHA CONECT NCP 3 CBH NBN CCD CONECT NBN 2 NCP NBJ CONECT NBJ 2 NBN NBL CONECT NBL 2 NBJ CCD CONECT CCD 3 NCP NBL SBV CONECT SBV 2 CCD CCB CONECT CCB 3 SBV CAW CAX CONECT CAW 3 CCB CAS HAW CONECT CAS 3 CAW CAP HAS CONECT CAP 3 CAS CAT HAP CONECT CAT 3 CAP CAX HAT CONECT CAX 3 CCB CAT HAX CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HCI 1 CCI CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HCK 1 CCK CONECT HNBO 1 NBO CONECT HA 1 CA CONECT HB 1 CB CONECT HBB 1 CB CONECT HBD 1 CB CONECT HN 1 N CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HCG 1 CCG CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HCH 1 CCH CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HCL 1 CCL CONECT HNBP 1 NBP CONECT HCF 1 CCF CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNBR 1 NBR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HCJ 1 CCJ CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAX 1 CAX END HET CZ3 128 HETNAM CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-meth HETNAM 2 CZ3 yl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine HETNAM 3 CZ3 -1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazo HETNAM 4 CZ3 le] FORMUL CZ3 C46 H60 N14 O6 S2 RESIDUE CZ6 53 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CBA HAC HACA HACB CONECT CAD 4 CBB HAD HADA HADB CONECT CAE 4 CBB HAE HAEA HAEB CONECT NAF 3 CAW HNAF HNAA CONECT OAG 1 CAT CONECT OAH 1 CAU CONECT OAI 1 CAT CONECT CAJ 3 SAS CAX HAJ CONECT CAK 4 NAO BAY HAK HAKA CONECT CAL 4 CAY CBA HAL HALA CONECT NAM 2 OAP CAV CONECT NAN 3 CAW CAX HNAN CONECT NAO 3 CAK CAU HNAO CONECT OAP 2 NAM CBB CONECT OAQ 2 BAY CAY CONECT OAR 2 BAY CBA CONECT SAS 2 CAJ CAW CONECT CAT 3 OAG OAI CBB CONECT CAU 3 OAH NAO CAV CONECT CAV 3 NAM CAU CAX CONECT CAW 3 NAF NAN SAS CONECT CAX 3 CAJ NAN CAV CONECT BAY 3 CAK OAQ OAR CONECT CAY 4 CAA CAB CAL OAQ CONECT CBA 4 CAC CAL OAR HBA CONECT CBB 4 CAD CAE OAP CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO CONECT HBA 1 CBA END HET CZ6 53 HETNAM CZ6 2-({[(1Z)-1-(2-amino-3H-1,3-thiazol-1-ium-4-yl)-2-oxo-2 HETNAM 2 CZ6 -({[(6S)-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methyl HETNAM 3 CZ6 }amino)ethylidene]amino}oxy)-2-methylpropanoate FORMUL CZ6 C16 H25 B1 N4 O6 S1 RESIDUE CZ7 47 CONECT C 3 O CA NAQ CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CAX HA CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAC 1 CAT CONECT OAD 1 CAU CONECT OAE 1 CAV CONECT OAF 2 CAW HOAF CONECT OAG 2 BAY HOAG CONECT OAH 2 BAY HOAH CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAA NBA HAM HAMA CONECT CAN 4 NAQ BAY HAN HANA CONECT CAO 3 CAP NBA HAO CONECT CAP 3 CAO NBB HAP CONECT NAQ 3 C CAN HNAQ CONECT CAT 3 N OAC NBB CONECT CAU 3 OAD CAV NBA CONECT CAV 3 OAE CAU NBB CONECT CAW 3 OAF CAI CAJ CONECT CAX 3 CA CAK CAL CONECT BAY 3 OAG OAH CAN CONECT NBA 3 CAM CAO CAU CONECT NBB 3 CAP CAT CAV CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET CZ7 47 HETNAM CZ7 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H) HETNAM 2 CZ7 -yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}met HETNAM 3 CZ7 hyl)boronic acid FORMUL CZ7 C16 H19 B1 N4 O7 RESIDUE CZ8 55 CONECT C 3 O CA NAS CONECT N 3 CA CAV HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT OAE 1 CAX CONECT OAF 2 CAY HOAF CONECT OAG 2 BAY HOAG CONECT OAH 2 BAY HOAH CONECT CAI 3 CAK CAY HAI CONECT CAJ 3 CAL CAY HAJ CONECT CAK 3 CAI CAZ HAK CONECT CAL 3 CAJ CAZ HAL CONECT CAM 4 CAA NBC HAM HAMA CONECT CAN 4 CB CAZ HAN HANA CONECT CAP 4 NAS BAY HAP HAPA CONECT CAQ 4 CAR NBC HAQ HAQA CONECT CAR 4 CAQ NBD HAR HARA CONECT NAS 3 C CAP HNAS CONECT CAV 3 N OAC NBD CONECT CAW 3 OAD CAX NBC CONECT CAX 3 OAE CAW NBD CONECT BAY 3 OAG OAH CAP CONECT CAY 3 OAF CAI CAJ CONECT CAZ 3 CAK CAL CAN CONECT NBC 3 CAM CAQ CAW CONECT NBD 3 CAR CAV CAX CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS END HET CZ8 55 HETNAM CZ8 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]a HETNAM 2 CZ8 mino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic HETNAM 3 CZ8 acid FORMUL CZ8 C18 H25 B1 N4 O7 RESIDUE CZ9 52 CONECT C 3 O CA NAR CONECT N 3 CA CAU HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAC 1 CAU CONECT OAD 1 CAV CONECT OAE 1 CAW CONECT OAG 2 BAY HOAG CONECT OAH 2 BAY HOAH CONECT CAM 4 CAA NBB HAM HAMA CONECT CAN 4 NAR BAY HAN HANA CONECT CAO 4 CAP NBB HAO HAOA CONECT CAP 4 CAO NBC HAP HAPA CONECT NAR 3 C CAN HNAR CONECT CAU 3 N OAC NBC CONECT CAV 3 OAD CAW NBB CONECT CAW 3 OAE CAV NBC CONECT BAY 3 OAG OAH CAN CONECT NBB 3 CAM CAO CAV CONECT NBC 3 CAP CAU CAW CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET CZ9 52 HETNAM CZ9 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxo HETNAM 2 CZ9 piperazin-1-yl)carbonyl]-D-tyrosinamide FORMUL CZ9 C17 H23 B1 N4 O7 RESIDUE CZA 45 CONECT O2 1 C6 CONECT C6 3 O2 C3 C5 CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 H11 H12 H13 CONECT C5 4 C6 C7 N1 H5 CONECT C7 4 C5 C15 C8 H7 CONECT C15 3 C7 C16 C14 CONECT C16 3 C15 N2 H161 CONECT N2 3 C16 C17 HN2 CONECT C17 3 N2 C14 C18 CONECT C14 3 C15 C17 C13 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C13 H20 CONECT C13 3 C14 C20 C12 CONECT C12 4 C13 C8 H121 H122 CONECT C8 4 C7 C12 C9 H8 CONECT C9 4 C8 C10 C11 N1 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N1 3 C5 C9 C4 CONECT C4 3 C3 N1 O3 CONECT O3 2 C4 HO3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H161 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CZA 45 HETNAM CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A HETNAM 2 CZA ,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4, HETNAM 3 CZA 5,6-CD]INDOL-11-ONE FORMUL CZA C20 H20 N2 O3 RESIDUE CZB 56 CONECT O18 1 C3 CONECT C3 3 O18 N4 C2 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C9 3 N4 C8 N1 CONECT C8 4 C9 C26 N7 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C19 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT N1 2 C9 C2 CONECT C2 4 C3 N1 O33 C10 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 BR17 C15 CONECT BR17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H34 1 O34 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET CZB 56 HETSYN CZB BR-COELENETERAZINE HETNAM CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-H HETNAM 2 CZB YDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ON HETNAM 3 CZB E FORMUL CZB C26 H22 Br1 N3 O4 RESIDUE CZH 55 CONECT N1 2 C2 C9 CONECT C2 4 N1 C3 C10 O33 CONECT C3 3 C2 N4 O18 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C26 CONECT C9 3 N1 N4 C8 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C3 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 H25 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 O34 END HET CZH 55 HETSYN CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROX HETSYN 2 CZH Y-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CZH C2-HYDROPEROXY-COELENTERAZINE FORMUL CZH C26 H21 N3 O5 RESIDUE CZI 56 CONECT I 1 C14 CONECT C14 3 I C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C2 H101 H102 CONECT C2 4 C10 O33 N1 C3 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT N1 2 C2 C9 CONECT C9 3 N1 N4 C8 CONECT N4 3 C9 C3 C5 CONECT C3 3 C2 N4 O18 CONECT O18 1 C3 CONECT C5 3 N4 C6 H5 CONECT C8 4 C9 C26 N7 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C19 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H34 1 O34 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 END HET CZI 56 HETSYN CZI I-COELENETERAZINE HETNAM CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IO HETNAM 2 CZI DOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE FORMUL CZI C26 H22 I1 N3 O4 RESIDUE CZL 23 CONECT FE8 4 FE6 S1B S3B S4B CONECT S1A 4 FE1 FE2 FE4 HS1A CONECT S1B 4 FE5 FE6 FE8 HS1B CONECT S2A 4 FE1 FE2 FE3 HS2A CONECT S2B 2 FE2 FE6 CONECT S3A 2 FE4 FE5 CONECT S3B 4 FE6 FE7 FE8 HS3B CONECT S4A 4 FE1 FE3 FE4 HS4A CONECT S4B 4 FE5 FE7 FE8 HS4B CONECT S5A 2 FE3 FE7 CONECT HS1A 1 S1A CONECT HS1B 1 S1B CONECT HS2A 1 S2A CONECT HS3B 1 S3B CONECT HS4A 1 S4A CONECT HS4B 1 S4B END HET CZL 23 HETNAM CZL L-Cluster (Fe8S9) FORMUL CZL Fe8 H6 S9 RESIDUE CZM 46 CONECT OA 2 CA2 HOA CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 CA7 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 NA HA CONECT NA 2 CA CC1 CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 CC5 HC6 CONECT CC5 3 CC6 CC4 HC5 CONECT CC4 3 CC5 CC3 HC4 CONECT CC3 3 CC4 CC2 HC3 CONECT CC2 3 CC1 CC3 NB CONECT NB 2 CC2 CB CONECT CB 3 NB CB1 HB CONECT CB1 3 CB CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB4 CB2 CB7 CONECT CB2 3 CB1 CB3 OB CONECT OB 2 CB2 HOB CONECT CB7 4 CB3 HB71 HB72 HB73 CONECT CA7 4 CA3 HA71 HA72 HA73 CONECT HOA 1 OA CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HB 1 CB CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HOB 1 OB CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB73 1 CB7 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 END HET CZM 46 HETSYN CZM 3,3'-ME2-SALOPHEN HETNAM CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2- HETNAM 2 CZM DIAMINE' FORMUL CZM C22 H20 N2 O2 RESIDUE CZN 62 CONECT O21 1 C3 CONECT C3 3 O21 N4 C2 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C9 3 N4 C8 N1 CONECT C8 4 C9 N7 C29 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C22 CONECT C22 3 C6 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O28 2 C25 H28 CONECT C29 4 C8 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N1 2 C9 C2 CONECT C2 4 C3 N1 O36 C10 CONECT O36 2 C2 O37 CONECT O37 2 O36 H37 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 O37 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET CZN 62 HETSYN CZN N-COELENETERAZINE HETNAM CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2 HETNAM 2 CZN -NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) HETNAM 3 CZN -ONE FORMUL CZN C30 H25 N3 O4 RESIDUE CZO 45 CONECT N1 3 CA1 HN1 HN1A CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG1 HG1A HG1B CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 N2 N3 O CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT O 2 C1 HO CONECT OXT 2 C3 HOXT CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HOG1 1 OG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HOXT 1 OXT CONECT HO 1 O END HET CZO 45 HETNAM CZO [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy- HETNAM 2 CZO 4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid FORMUL CZO C15 H21 N3 O6 RESIDUE CZP 60 CONECT O25 2 C22 H25 CONECT C22 3 O25 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C6 CONECT C6 3 C19 N7 C5 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C26 C9 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 4 C26 C28 C31 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C27 C30 H311 H312 CONECT C9 3 C8 N4 N1 CONECT N4 3 C9 C5 C3 CONECT C5 3 C6 N4 H5 CONECT N1 2 C9 C2 CONECT C2 4 N1 C3 O32 C10 CONECT C3 3 N4 C2 O18 CONECT O18 1 C3 CONECT O32 2 C2 O1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 O32 HO1 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 END HET CZP 60 HETSYN CZP CP-COELENETERAZINE HETNAM CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBE HETNAM 2 CZP NZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRA HETNAM 3 CZP ZIN-3(2H)-ONE FORMUL CZP C25 H27 N3 O5 RESIDUE CZZ 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA SG HCB1 HCB2 CONECT SG 2 CB AS CONECT AS 2 SG O1 CONECT O1 2 AS HO1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CZZ 16 HETNAM CZZ THIARSAHYDROXY-CYSTEINE FORMUL CZZ C3 H7 As1 N1 O3 S1 RESIDUE D01 48 CONECT N1 3 C1 C8 HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 S1 CONECT S1 4 C8 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C9 C20 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT N3 3 C10 C11 C19 CONECT C11 3 N3 O3 C12 CONECT O3 1 C11 CONECT C12 3 C11 C13 S2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 S2 C16 CONECT S2 2 C12 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N4 H18 CONECT N4 3 C14 C18 O4 CONECT O4 1 N4 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 N2 C19 H201 H202 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET D01 48 HETSYN D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CAR HETSYN 2 D01 BONYL]THIENO[3,2-B]PYRIDINE N-OXIDE HETNAM D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL} HETNAM 2 D01 CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE FORMUL D01 C20 H17 Cl1 N4 O4 S2 RESIDUE D02 29 CONECT CAA 4 OAM HAA HAAA HAAB CONECT NAB 3 SAW HNAB HNAA CONECT OAC 1 CAN CONECT OAD 1 SAW CONECT OAE 1 SAW CONECT FAF 1 CAP CONECT FAG 1 CAQ CONECT FAH 1 CAR CONECT FAI 1 CAS CONECT CAJ 3 CAO NAV HAJ CONECT NAK 2 NAL CAO CONECT NAL 2 NAK NAV CONECT OAM 2 CAA CAN CONECT CAN 3 OAC OAM CAO CONECT CAO 3 CAJ NAK CAN CONECT CAP 3 FAF CAR CAT CONECT CAQ 3 FAG CAS CAT CONECT CAR 3 FAH CAP CAU CONECT CAS 3 FAI CAQ CAU CONECT CAT 3 CAP CAQ NAV CONECT CAU 3 CAR CAS SAW CONECT NAV 3 CAJ NAL CAT CONECT SAW 4 NAB OAD OAE CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAJ 1 CAJ END HET D02 29 HETNAM D02 methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2 HETNAM 2 D02 ,3-triazole-4-carboxylate FORMUL D02 C10 H6 F4 N4 O4 S1 RESIDUE D04 39 CONECT NAA 3 SAY HNAA HNAB CONECT OAB 1 SAY CONECT OAC 1 SAY CONECT FAD 1 CAP CONECT FAE 1 CAQ CONECT FAF 1 CAR CONECT FAG 1 CAS CONECT CAH 3 CAT NAX HAH CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAJ 4 CAI CAL HAJ HAJA CONECT CAK 4 CAI CAM HAK HAKA CONECT CAL 4 CAJ CAW HAL HALA CONECT CAM 4 CAK CAW HAM HAMA CONECT NAN 2 NAO CAT CONECT NAO 2 NAN NAX CONECT CAP 3 FAD CAR CAU CONECT CAQ 3 FAE CAS CAU CONECT CAR 3 FAF CAP CAV CONECT CAS 3 FAG CAQ CAV CONECT CAT 3 CAH NAN CAW CONECT CAU 3 CAP CAQ NAX CONECT CAV 3 CAR CAS SAY CONECT CAW 4 CAL CAM CAT HAW CONECT NAX 3 CAH NAO CAU CONECT SAY 4 NAA OAB OAC CAV CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAW 1 CAW END HET D04 39 HETNAM D04 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetraflu HETNAM 2 D04 orobenzenesulfonamide FORMUL D04 C14 H14 F4 N4 O2 S1 RESIDUE D05 45 CONECT N8 3 C7 C9 HN8 CONECT C7 3 N8 N6 C20 CONECT N6 2 C7 C5 CONECT C5 3 N6 C4 N1 CONECT C4 3 C5 C9 C3 CONECT C9 3 N8 C4 O9 CONECT N1 3 C5 N2 C11 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 C1 CONECT O9 1 C9 CONECT C11 3 N1 C16 C12 CONECT C16 3 C11 C15 CL16 CONECT C12 3 C11 C13 CL12 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 CL14 CONECT CL14 1 C14 CONECT C1 4 C3 C2 H11 H12 CONECT C2 4 C1 H21 H22A H23A CONECT C20 4 C7 C21 H201 H202 CONECT CL16 1 C16 CONECT CL12 1 C12 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O23 2 C23 H23 CONECT O24 2 C24 H24 CONECT HN8 1 N8 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H23 1 O23 CONECT H24 1 O24 END HET D05 45 HETSYN D05 DIN-232305 HETNAM D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENY HETNAM 2 D05 L)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE FORMUL D05 C20 H15 Cl3 N4 O3 RESIDUE D09 38 CONECT C'1 3 C'2 C'6 C11 CONECT C'2 3 C'1 C'3 O13 CONECT C'3 3 C'2 C'4 H'3 CONECT C'4 3 C'3 C'5 H'4 CONECT C'5 3 C'4 C'6 H'5 CONECT C'6 3 C'1 C'5 H'6 CONECT N1' 2 C2' C8' CONECT C10 4 C11 H10 H10A H10B CONECT C11 3 C'1 C10 C9' CONECT C13 4 O13 H13 H13A H13B CONECT O13 2 C'2 C13 CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C8' CONECT C6' 3 C5' C7' C9' CONECT C7' 3 C6' O8' H7' CONECT C8' 3 N1' C5' O8' CONECT O8' 2 C7' C8' CONECT C9' 3 C11 C6' H9' CONECT H'3 1 C'3 CONECT H'4 1 C'4 CONECT H'5 1 C'5 CONECT H'6 1 C'6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H7' 1 C7' CONECT H9' 1 C9' END HET D09 38 HETNAM D09 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py HETNAM 2 D09 rimidine-2,4-diamine FORMUL D09 C16 H16 N4 O2 RESIDUE D0M 19 CONECT N1 3 C1 H1 H13 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 4 C1 C5 H8 H9 CONECT C5 4 C4 H10 H11 H12 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 N1 END HET D0M 19 HETNAM D0M pentan-3-amine FORMUL D0M C5 H13 N1 RESIDUE D0R 86 CONECT C21 3 N74 O76 N20 CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H75 H75A CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H86 H86A H86B CONECT C90 4 C85 H90 H90A H90B CONECT C95 4 N74 H95 H95A H95B CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C18 C62 H19 CONECT C18 3 C19 O61 N58 CONECT O61 1 C18 CONECT C62 4 C19 C64 C68 H62 CONECT C64 4 C62 H64 H64A H64B CONECT C68 4 C62 H68 H68A H68B CONECT N11 3 C12 HN11 HN1A CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H26 H26A CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO41 CONECT C44 4 C15 C45 H44 H44A CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C18 C15 HN58 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H86B 1 C86 CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H90B 1 C90 CONECT H95 1 C95 CONECT H95A 1 C95 CONECT H95B 1 C95 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO41 1 O41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT HN58 1 N58 CONECT HN1A 1 N11 END HET D0R 86 HETSYN D0R desthiazolylmethyloxycarbonyl ritonavir HETNAM D0R N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] HETNAM 2 D0R -N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl} HETNAM 3 D0R carbamoyl)-L-valinamide FORMUL D0R C32 H45 N5 O3 S1 RESIDUE D0T 68 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O7 CONECT C12 3 C8 C11 O6 CONECT C13 3 C7 N1 O3 CONECT C14 3 C8 O1 O4 CONECT C15 3 C27 O2 O5 CONECT C16 3 C17 C18 H7 CONECT C17 3 C16 C19 H8 CONECT C18 3 C16 C20 H9 CONECT C19 3 C17 C22 H10 CONECT C20 3 C18 C22 H11 CONECT C21 4 C23 O6 H12 H13 CONECT C22 3 C19 C20 C28 CONECT C23 4 C21 C29 O7 H14 CONECT C24 4 C9 N2 H15 H16 CONECT C25 4 C10 N2 H17 H18 CONECT C26 4 N2 H19 H20 H21 CONECT C27 4 C15 C29 H22 H23 CONECT C28 4 C22 N1 H24 H25 CONECT C29 4 C23 C27 H26 H27 CONECT N1 3 C13 C28 H28 CONECT N2 3 C24 C25 C26 CONECT O1 1 C14 CONECT O2 2 C15 H30 CONECT O3 1 C13 CONECT O4 2 C14 H31 CONECT O5 1 C15 CONECT O6 2 C12 C21 CONECT O7 2 C11 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 N1 CONECT H30 1 O2 CONECT H31 1 O4 END HET D0T 68 HETNAM D0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylm HETNAM 2 D0T ethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro HETNAM 3 D0T -1,4-benzodioxine-5-carboxylic acid FORMUL D0T C29 H30 N2 O7 RESIDUE D10 32 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET D10 32 HETNAM D10 DECANE FORMUL D10 C10 H22 RESIDUE D11 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HXT 1 OXT END HET D11 22 HETSYN D11 O-PHOSPHONO-D-THREONINE HETNAM D11 D-PHOSPHOTHREONINE FORMUL D11 C4 H10 N1 O6 P1 RESIDUE D12 38 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D12 38 HETNAM D12 DODECANE FORMUL D12 C12 H26 RESIDUE D13 43 CONECT C1 3 N2 N5 C18 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 N5 C12 CONECT N5 3 C1 C4 HN5 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 I14 C15 CONECT I14 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 S24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 3 C21 O24 C25 CONECT O24 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET D13 43 HETNAM D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IM HETNAM 2 D13 IDAZOL-4-YL]-PYRIDINE FORMUL D13 C21 H16 I1 N3 O1 S1 RESIDUE D14 66 CONECT C1 3 C2 C6 C10 CONECT CL1 1 C9 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C12 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL1 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C12 3 C4 N13 O15 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C16 C20 H14 CONECT O15 1 C12 CONECT C16 4 C14 C17 N26 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 C24 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C14 C19 H20 H20A CONECT N26 3 C16 C27 HN26 CONECT C27 3 N26 C28 O29 CONECT C28 3 C27 N30 S33 CONECT O29 1 C27 CONECT N30 2 C28 C31 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 S33 C34 CONECT S33 2 C28 C32 CONECT C34 4 C32 N35 H34 H34A CONECT N35 3 C34 C36 C37 CONECT C36 4 C31 N35 H36 H36A CONECT C37 4 N35 H37 H37A H37B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT C24 3 C18 O3 N6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN26 1 N26 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT O3 1 C24 CONECT N6 3 C24 C25 C26 CONECT C25 4 N6 H24 H25 H26 CONECT C26 4 N6 H27 H28 H29 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C26 END HET D14 66 HETNAM D14 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-met HETNAM 2 D14 hyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carb HETNAM 3 D14 onyl]amino}cyclohexyl]isoquinoline-3-carboxamide FORMUL D14 C26 H29 Cl1 N6 O3 S1 RESIDUE D15 54 CONECT CAO 3 CAY CBB HAO CONECT CAY 3 CAO CL1 CAI CONECT CL1 1 CAY CONECT CAI 3 CAY CAH HAI CONECT CAH 3 CAI CAL HAH CONECT CAL 3 CAH CBB HAL CONECT CBB 3 CAO CAL CBF CONECT CBF 4 CBB CAR CAX HBF CONECT CAR 4 CBF CAQ HAR1 HAR2 CONECT CAQ 4 CAR NAA HAQ1 HAQ2 CONECT NAA 3 CAQ HAA1 HAA2 CONECT CAX 3 CBF OAC NAT CONECT OAC 1 CAX CONECT NAT 3 CAX CAZ HAT CONECT CAZ 3 NAT CAP CAM CONECT CAP 3 CAZ CBE HAP CONECT CBE 3 CAP CBD CBC CONECT CAM 3 CAZ CAN HAM CONECT CAN 3 CAM CBD HAN CONECT CBD 3 CBE CAN NAV CONECT NAV 3 CBD NAS HAV CONECT NAS 2 NAV CBC CONECT CBC 3 CBE NAS NAU CONECT NAU 3 CBC CAW HAU CONECT CAW 3 NAU OAB CBA CONECT OAB 1 CAW CONECT CBA 3 CAW CAJ CAK CONECT CAJ 3 CBA CAF HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CBA CAG HAK CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HBF 1 CBF CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAT 1 NAT CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAV 1 NAV CONECT HAU 1 NAU CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG END HET D15 54 HETNAM D15 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1 HETNAM 2 D15 H-indazol-3-yl)benzamide FORMUL D15 C24 H22 Cl1 N5 O2 RESIDUE D16 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 S13 C16 C CONECT S13 2 C11 C14 CONECT C14 3 N10 S13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 HP11 HP12 HP13 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP13 1 CP1 END HET D16 54 HETSYN D16 ZD1694; Raltitrexed HETNAM D16 TOMUDEX FORMUL D16 C21 H22 N4 O6 S1 RESIDUE D17 55 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD HE2 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA CAU H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO NAY HAN1 HAN2 CONECT NAY 3 CAN CAA HAY CONECT CAA 3 NAY CAC CAB CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH1 CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG SBH NAX CONECT SBH 1 CAL CONECT NAX 3 CAL CAK HAX CONECT CAK 3 CAI NAX OBE CONECT OBE 1 CAK CONECT HE2 1 OE2 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH1 1 CAH CONECT HAX 1 NAX END HET D17 55 HETNAM D17 N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylide HETNAM 2 D17 ne)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutam HETNAM 3 D17 ic acid FORMUL D17 C23 H21 N3 O6 S2 RESIDUE D18 61 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 HN11 HN12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 CB O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' HN'1 HN'2 CONECT N2' 3 C7' C8' HN2' CONECT C8' 4 N2' C9' CAX H8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT CAX 4 C8' H1'1 H1'2 H1'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HN2' 1 N2' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H1'1 1 CAX CONECT H1'2 1 CAX CONECT H1'3 1 CAX END HET D18 61 HETSYN D18 FURAMIDINE DERIVATIVE HETNAM D18 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL D18 C24 H32 N4 O1 RESIDUE D19 57 CONECT C10 4 C9 C8 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 HN11 HN12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 CB O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' HN'1 HN'2 CONECT N2' 3 C7' C8' HN2' CONECT C8' 4 N2' C9' CAX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C8' C9' H1'1 H1'2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HN2' 1 N2' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H1'1 1 CAX CONECT H1'2 1 CAX END HET D19 57 HETSYN D19 FURAMIDINE DERIVATIVE HETNAM D19 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D19 C24 H28 N4 O1 RESIDUE D1A 45 CONECT O3 1 N7 CONECT N7 3 O3 O2 C3 CONECT O2 1 N7 CONECT C3 3 N7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HA CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C5 H7 CONECT C5 3 C4 C7 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HB CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C16 3 C13 C17 N3 CONECT C17 4 C16 H171 H172 H173 CONECT N3 2 C16 N4 CONECT N4 3 N3 C18 H4N CONECT C18 3 N4 N6 N5 CONECT N6 3 C18 H61N H62N CONECT N5 2 C18 H5N CONECT H2 1 C2 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HB 1 N2 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H5N 1 N5 CONECT H4N 1 N4 END HET D1A 45 HETNAM D1A N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phen HETNAM 2 D1A yl]-7-nitro-1H-indole-2-carboxamide FORMUL D1A C18 H17 N7 O3 RESIDUE D1B 42 CONECT C1 3 S2 C5 C15 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 N7 N10 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 N10 C14 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C21 H221 H222 CONECT N23 2 C21 H23 CONECT C24 3 C18 N25 N26 CONECT N25 2 C24 H25 CONECT N26 3 C24 H261 H262 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 N23 CONECT H25 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET D1B 42 HETNAM D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZI HETNAM 2 D1B MIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE FORMUL D1B C19 H16 N6 S1 RESIDUE D1C 48 CONECT FAS 1 CAQ CONECT CAQ 3 FAS CAR CAP CONECT CAR 3 CAQ CAM H1 CONECT CAM 3 CAR FAT CAN CONECT FAT 1 CAM CONECT CAN 3 CAM FAU CAO CONECT FAU 1 CAN CONECT CAO 3 CAN CAP H2 CONECT CAP 3 CAQ CAO CAV CONECT CAV 4 CAP CAW H3 H4 CONECT CAW 4 CAV NAY CAX H5 CONECT NAY 3 CAW H6 H7 CONECT CAX 4 CAW NAZ H9 H10 CONECT NAZ 3 CAX SBA H11 CONECT SBA 4 NAZ OBB OBC NAL CONECT OBB 1 SBA CONECT OBC 1 SBA CONECT NAL 3 SBA CAA H12 CONECT CAA 4 NAL CAB H13 H14 CONECT CAB 3 CAA CAC CAG CONECT CAC 3 CAB CAD H15 CONECT CAD 3 CAC CAE H16 CONECT CAE 3 CAD SAH CAF CONECT SAH 4 CAE OAJ OAK NAI CONECT OAJ 1 SAH CONECT OAK 1 SAH CONECT NAI 3 SAH H17 H18 CONECT CAF 3 CAE CAG H19 CONECT CAG 3 CAB CAF H20 CONECT H1 1 CAR CONECT H2 1 CAO CONECT H3 1 CAV CONECT H4 1 CAV CONECT H5 1 CAW CONECT H6 1 NAY CONECT H7 1 NAY CONECT H9 1 CAX CONECT H10 1 CAX CONECT H11 1 NAZ CONECT H12 1 NAL CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAC CONECT H16 1 CAD CONECT H17 1 NAI CONECT H18 1 NAI CONECT H19 1 CAF CONECT H20 1 CAG END HET D1C 48 HETNAM D1C 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulf HETNAM 2 D1C amoyl}amino)methyl]benzenesulfonamide FORMUL D1C C16 H19 F3 N4 O4 S2 RESIDUE D1D 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 S1 C4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET D1D 16 HETNAM D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL FORMUL D1D C4 H8 O2 S2 RESIDUE D1F 50 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET D1F 50 HETNAM D1F 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine- HETNAM 2 D1F 2,4(1H,3H)-dione FORMUL D1F C17 H24 N2 O7 RESIDUE D1G 29 CONECT C_1 3 C_2 C_5 C_6 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 C_4 H_3 CONECT C_4 3 C_3 N_1 H_4 CONECT N_1 2 C_4 C_5 CONECT C_5 3 C_1 N_1 H_5 CONECT C_6 3 C_1 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 C11 C12 CONECT C11 4 N_2 H111 H112 H113 CONECT C12 4 N_2 H121 H122 H123 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_5 1 C_5 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D1G 29 HETNAM D1G N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D1G C12 H14 N2 O1 RESIDUE D1H 46 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 CAA C8 CONECT CAA 4 N7 HAA1 HAA2 HAA3 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC1 HAC2 HAC3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 CAK CONECT CAK 4 N1 CAL HAK1 HAK2 CONECT CAL 4 CAK NBB HAL1 HAL2 CONECT NBB 3 CAL CAP CAR CONECT CAP 3 NBB OAF CAV CONECT OAF 1 CAP CONECT CAV 3 CAP NAX CAT CONECT NAX 3 CAV CAB CAJ CONECT CAB 4 NAX HAB1 HAB2 HAB3 CONECT CAJ 3 NAX NAN HAJ CONECT NAN 2 CAJ CAT CONECT CAT 3 CAV NAN NAZ CONECT NAZ 3 CAT CAD CAR CONECT CAD 4 NAZ HAD1 HAD2 HAD3 CONECT CAR 3 NBB NAZ OAH CONECT OAH 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H8 1 C8 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD END HET D1H 46 HETSYN D1H 1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE HETNAM D1H 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PUR HETNAM 2 D1H INE-2,6-DIONE) FORMUL D1H C16 H18 N8 O4 RESIDUE D1I 50 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT O5 2 C4 C8 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 O5 C7 C9 CONECT C9 4 C8 C10 H19 H29 CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H110 H210 CONECT C11 4 C10 C12 H111 H211 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 H113 H213 H313 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H16' H26' CONECT O6' 2 C6' HO6' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H1' 1 C1' CONECT H110 1 C10 CONECT H210 1 C10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H16' 1 C6' CONECT H26' 1 C6' CONECT HO6' 1 O6' END HET D1I 50 HETNAM D1I 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin- HETNAM 2 D1I 2(3H)-one FORMUL D1I C17 H24 N2 O7 RESIDUE D1J 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 H19 H29 CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H110 H210 CONECT C11 4 C10 H111 H211 H311 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H16' H26' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H1' 1 C1' CONECT H110 1 C10 CONECT H210 1 C10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H311 1 C11 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H16' 1 C6' CONECT H26' 1 C6' CONECT HO6' 1 O6' END HET D1J 44 HETNAM D1J 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine- HETNAM 2 D1J 2,4(1H,3H)-dione FORMUL D1J C15 H20 N2 O7 RESIDUE D1K 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT O5 2 C4 C8 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 O5 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET D1K 44 HETNAM D1K 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin- HETNAM 2 D1K 2(3H)-one FORMUL D1K C15 H20 N2 O7 RESIDUE D1L 33 CONECT O1A 2 C1 H1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 C2A O2 H2 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 O8 CONECT O8 2 C8 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL12 C13 CONECT CL12 1 C12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 CL14 CONECT CL14 1 C14 CONECT H1A 1 O1A CONECT H2 1 C2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET D1L 33 HETNAM D1L 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID FORMUL D1L C15 H12 Cl2 O4 RESIDUE D1M 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 H8 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET D1M 35 HETNAM D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H HETNAM 2 D1M )-dione FORMUL D1M C12 H14 N2 O7 RESIDUE D1N 20 CONECT O2 2 C2 HO2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C1 C9 CONECT C1 3 C2 C10 O1 CONECT O1 2 C1 HO1 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET D1N 20 HETSYN D1N 1,2-DIHYDROXYNAPHTHALENE HETNAM D1N NAPHTHALENE-1,2-DIOL FORMUL D1N C10 H8 O2 RESIDUE D1P 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET D1P 24 HETSYN D1P ABASIC DEOXYRIBOSE HETNAM D1P 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE FORMUL D1P C5 H11 O7 P1 RESIDUE D1Q 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 C10 O18 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C9 CONECT N19 3 C13 C20 HN19 CONECT C20 3 N19 C21 O22 CONECT C21 3 C20 N26 S29 CONECT O22 1 C20 CONECT C23 3 C15 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT N26 2 C21 C27 CONECT C27 3 N26 C28 C33 CONECT C28 3 C27 S29 C30 CONECT S29 2 C21 C28 CONECT C30 4 C28 N31 H30 H30A CONECT N31 3 C30 C32 C34 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C27 C32 H33 H33A CONECT C34 4 N31 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET D1Q 63 HETNAM D1Q 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propa HETNAM 2 D1Q n-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2 HETNAM 3 D1Q -yl]carbonyl}amino)benzoic acid FORMUL D1Q C26 H27 Cl1 N4 O4 S1 RESIDUE D1R 81 CONECT C39 4 C40 N3 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT N4 3 C40 C33 C49 CONECT C33 4 N4 H331 H332 H333 CONECT C49 4 N4 C48 H491 H492 CONECT C48 4 C49 N3 H481 H482 CONECT N3 3 C39 C48 C8 CONECT C8 3 N3 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 C17 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN2 CONECT C18 4 N2 C19 C27 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 S1 H281 H282 CONECT S1 4 C28 O4 O5 CAB CONECT O4 1 S1 CONECT O5 1 S1 CONECT CAB 3 S1 CAA CAD CONECT CAA 3 CAB CAC HAA CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAE CAD HAF CONECT CAD 3 CAB CAF HAD CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD END HET D1R 81 HETNAM D1R NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHE HETNAM 2 D1R NYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAM HETNAM 3 D1R IDE FORMUL D1R C32 H40 N4 O4 S1 RESIDUE D1S 95 CONECT CAA 4 OBA H1AA H2AA H3AA CONECT CAB 4 OBB H1AB H2AB H3AB CONECT CAC 4 CBE H1AC H2AC H3AC CONECT CAD 4 CBF H1AD H2AD H3AD CONECT CAE 4 CBM H1AE H2AE H3AE CONECT CAF 4 CBN H1AF H2AF H3AF CONECT CAG 4 NBS H1AG H2AG H3AG CONECT CAH 4 NBS H1AH H2AH H3AH CONECT NAI 3 CBD H1AI H2AI CONECT OAJ 1 CBD CONECT OAK 1 CBG CONECT OAL 1 CBK CONECT OAM 1 CBL CONECT OAN 2 CBP HOAN CONECT CAO 3 CAP CAQ HAO CONECT CAP 3 CAO CBE HAP CONECT CAQ 3 CAO CBO HAQ CONECT CAR 3 CBF CBN HAR CONECT CAS 3 CBH CBK HAS CONECT CAT 4 CAU CAV H1AT H2AT CONECT CAU 4 CAT NAY H1AU H2AU CONECT CAV 4 CAT NBS H1AV H2AV CONECT CAW 4 CBI CBM H1AW H2AW CONECT CAX 4 CBM CBQ H1AX H2AX CONECT NAY 3 CAU CBJ HNAY CONECT NAZ 3 CBG CBH HNAZ CONECT OBA 2 CAA CBO CONECT OBB 2 CAB CBQ CONECT OBC 2 CBD CBR CONECT CBD 3 NAI OAJ OBC CONECT CBE 3 CAC CAP CBG CONECT CBF 3 CAD CAR CBR CONECT CBG 3 OAK NAZ CBE CONECT CBH 3 CAS NAZ CBL CONECT CBI 3 CAW CBJ CBL CONECT CBJ 3 NAY CBI CBK CONECT CBK 3 OAL CAS CBJ CONECT CBL 3 OAM CBH CBI CONECT CBM 4 CAE CAW CAX HBM CONECT CBN 4 CAF CAR CBP HBN CONECT CBO 4 CAQ OBA CBR HBO CONECT CBP 4 OAN CBN CBQ HBP CONECT CBQ 4 CAX OBB CBP HBQ CONECT CBR 4 OBC CBF CBO HBR CONECT NBS 3 CAG CAH CAV CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT H1AE 1 CAE CONECT H2AE 1 CAE CONECT H3AE 1 CAE CONECT H1AF 1 CAF CONECT H2AF 1 CAF CONECT H3AF 1 CAF CONECT H1AG 1 CAG CONECT H2AG 1 CAG CONECT H3AG 1 CAG CONECT H1AH 1 CAH CONECT H2AH 1 CAH CONECT H3AH 1 CAH CONECT H1AI 1 NAI CONECT H2AI 1 NAI CONECT HOAN 1 OAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR END HET D1S 95 HETNAM D1S (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino HETNAM 2 D1S )propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tet HETNAM 3 D1S ramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21 HETNAM 4 D1S ),4,6,10,18-pentaen-9-yl carbamate FORMUL D1S C33 H50 N4 O8 RESIDUE D1T 33 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET D1T 33 HETNAM D1T DECANE-1-THIOL FORMUL D1T C10 H22 S1 RESIDUE D1U 53 CONECT CAA 4 SAS HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT NAD 3 CAT HNAD HNAA CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT FAG 1 CBD CONECT FAH 1 CBD CONECT FAI 1 CBD CONECT CAJ 3 CAK CAV HAJ CONECT CAK 3 CAJ CAX HAK CONECT CAL 3 CAV CAW HAL CONECT CAM 4 CAN NAR HAM HAMA CONECT CAN 4 CAM SAS HAN HANA CONECT CAO 4 CAU CBC HAO HAOA CONECT CAP 4 CAY CBC HAP HAPA CONECT NAQ 2 CAZ NBB CONECT NAR 3 CAM CAW HNAR CONECT SAS 2 CAA CAN CONECT CAT 3 NAD OAE CAX CONECT CAU 3 OAF CAO CBA CONECT CAV 3 CAJ CAL NBB CONECT CAW 3 CAL NAR CAX CONECT CAX 3 CAK CAT CAW CONECT CAY 3 CAP CBA NBB CONECT CAZ 3 NAQ CBA CBD CONECT CBA 3 CAU CAY CAZ CONECT NBB 3 NAQ CAV CAY CONECT CBC 4 CAB CAC CAO CAP CONECT CBD 4 FAG FAH FAI CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR END HET D1U 53 HETNAM D1U 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra HETNAM 2 D1U hydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amin HETNAM 3 D1U o}benzamide FORMUL D1U C20 H23 F3 N4 O2 S1 RESIDUE D1V 18 CONECT O4 1 C3 CONECT C3 3 O4 C4 N2 CONECT C4 3 C3 C1 C5 CONECT C1 3 C4 N1 C8 CONECT N1 2 C1 C2 CONECT C2 3 N1 S1 N2 CONECT S1 2 C2 HS1 CONECT N2 3 C3 C2 HN2 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HS1 1 S1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET D1V 18 HETSYN D1V 2-sulfanylquinazolin-4(3H)-one HETNAM D1V 2-mercapto(3H)quinazolinone FORMUL D1V C8 H6 N2 O1 S1 RESIDUE D1X 16 CONECT OAA 2 CAH HOAA CONECT OAB 1 CAK CONECT OAC 1 CAH CONECT OAD 1 CAI CONECT CAE 3 CAI CAJ HAE CONECT CAF 4 CAJ CAK HAF HAFA CONECT NAG 3 CAI CAK HNAG CONECT CAH 3 OAA OAC CAJ CONECT CAI 3 OAD CAE NAG CONECT CAJ 3 CAE CAF CAH CONECT CAK 3 OAB CAF NAG CONECT HOAA 1 OAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET D1X 16 HETNAM D1X 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid FORMUL D1X C6 H5 N1 O4 RESIDUE D20 36 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C C2 H1 CONECT C 3 C1 O O9 CONECT O 1 C CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 N5 H4C1 H4C2 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 N61 N62 CONECT N61 3 C6 C7 H61 CONECT N62 2 C6 H62 CONECT C7 4 N61 C10 H7C1 H7C2 CONECT C8 4 O10 H8C1 H8C2 H8C3 CONECT O9 2 C H9 CONECT O10 2 C8 C10 CONECT C10 4 C7 O10 H101 H102 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H9 1 O9 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 N5 CONECT H61 1 N61 CONECT H62 1 N62 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET D20 36 HETNAM D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE FORMUL D20 C9 H20 N4 O3 RESIDUE D22 52 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT C10 4 C11 N9 H10 H10A CONECT C17 4 C16 H17 H17A H17B CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C10 C12 H11 H11A CONECT N9 3 C8 C10 HN9 CONECT C1 4 C2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN9 1 N9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET D22 52 HETSYN D22 Dioctylamine HETNAM D22 N-octyloctan-1-amine FORMUL D22 C16 H35 N1 RESIDUE D23 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT N7 3 C2 HN71 HN72 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N14 CONECT C12 3 C11 C13 C17 CONECT C13 3 C8 C12 H13 CONECT N14 2 C11 C15 CONECT C15 3 N14 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 N18 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 C21 C22 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT C23 4 C15 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET D23 45 HETSYN D23 DIN-234325 HETNAM D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUI HETNAM 2 D23 NAZOLIN-4-AMINE FORMUL D23 C19 H19 F3 N4 RESIDUE D24 61 CONECT C7 4 N2 N1 C4 H7 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 H11A H12A CONECT C8 4 N2 C9 C12 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7' CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' H1'1 H1'2 CONECT C8' 4 N2' C9' CCX H8' CONECT C9' 3 C8' CAX H9' CONECT CAX 3 C9' CBX H10' CONECT CBX 3 CAX CCX H11' CONECT CCX 3 C8' CBX H12' CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H11A 1 N1 CONECT H12A 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN2' 1 N2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CAX CONECT H11' 1 CBX CONECT H12' 1 CCX END HET D24 61 HETNAM D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL HETNAM 2 D24 ]-PHEN-1-YL]FURAN FORMUL D24 C28 H28 N4 O1 RESIDUE D25 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C12 H4 CONECT C6 3 C1 N10 H6 CONECT O10 2 C3 N11 CONECT N11 2 O10 C12 CONECT C12 3 C4 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N6 2 C2 N10 CONECT N10 3 C6 N6 H10 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET D25 25 HETNAM D25 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole FORMUL D25 C12 H9 N3 O1 RESIDUE D26 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 S3 C4 CONECT C6 3 C1 N10 H6 CONECT N11 2 C12 C4 CONECT C12 3 N11 C13 S3 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N6 2 C2 N10 CONECT S3 2 C3 C12 CONECT C4 3 C3 N11 H4 CONECT N10 3 C6 N6 H10 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET D26 25 HETNAM D26 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE FORMUL D26 C12 H9 N3 S1 RESIDUE D27 41 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 N4 C20 CONECT C3 3 C1 O11 O15 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 O12 CONECT C6 3 C5 C8 H6 CONECT C7 3 C9 C10 O17 CONECT C8 3 C6 C13 H8 CONECT C9 3 C7 C14 O19 CONECT C10 3 C7 C13 H10 CONECT O11 1 C3 CONECT O12 1 C5 CONECT C13 3 C8 C10 C16 CONECT C14 3 C9 C16 H14 CONECT O15 2 C3 H15 CONECT C16 3 C13 C14 H16 CONECT O17 2 C7 C21 CONECT C18 3 C1 C23 H18 CONECT O19 2 C9 C22 CONECT C20 3 C2 C24 H20 CONECT C21 4 O17 H211 H212 H213 CONECT C22 4 O19 H221 H222 H223 CONECT C23 3 C18 C24 H23 CONECT C24 3 C20 C23 H24 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H20 1 C20 CONECT H15 1 O15 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 END HET D27 41 HETNAM D27 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benz HETNAM 2 D27 oic acid FORMUL D27 C18 H17 N1 O5 RESIDUE D28 37 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT C4 3 C1 S8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 N3 S8 N11 CONECT S8 2 C4 C7 CONECT C9 3 C5 C12 C13 CONECT C10 3 C6 C12 H10 CONECT N11 3 C7 C14 H11 CONECT C12 3 C9 C10 F15 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 N11 C16 C17 CONECT F15 1 C12 CONECT C16 3 C14 C18 H16 CONECT C17 3 C14 C19 H17 CONECT C18 3 C16 C20 O21 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 C22 CONECT O21 2 C18 H21 CONECT C22 3 C20 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H23 1 O23 END HET D28 37 HETNAM D28 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino} HETNAM 2 D28 -2-hydroxybenzoic acid FORMUL D28 C17 H13 F1 N2 O3 S1 RESIDUE D2A 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C25 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N14 N17 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 N17 C18 CONECT N17 3 C13 C16 H17 CONECT C18 3 C16 C21 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 N23 N24 CONECT N23 3 C22 H231 H232 CONECT N24 2 C22 H24 CONECT C25 3 C6 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 H27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 N24 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H27 1 N27 END HET D2A 45 HETSYN D2A DB921 HETNAM D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE FORMUL D2A C21 H18 N6 RESIDUE D2B 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAP CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAE CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT CAF 3 CAQ CAS HAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAU HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 OAP CAS HAK CONECT CAL 4 CAY HAL HALA HALB CONECT OAO 2 CAB CAU CONECT OAP 2 C4 CAK CONECT CAQ 3 CAF CAV CAY CONECT CAS 3 C5 CAF CAK CONECT CAU 3 CAI OAO CAV CONECT CAV 3 CAJ CAQ CAU CONECT CAY 4 CAC CAL CAQ HAY CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAY 1 CAY END HET D2B 44 HETNAM D2B 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[ HETNAM 2 D2B 2,3-d]pyrimidine-2,4-diamine FORMUL D2B C18 H20 N4 O2 RESIDUE D2C 56 CONECT C1 4 N1 H11A H12A H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 C4 C5 H3 CONECT C4 3 C3 O1 C20 CONECT O1 1 C4 CONECT C5 4 C3 C6 C18 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C16 H7 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O3 C14 CONECT O3 2 C13 HO3 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C7 C15 C17 H16 CONECT C17 4 C16 O5 C18 H17 CONECT O5 2 C17 HO5 CONECT C18 4 C5 C17 C19 H18 CONECT C19 3 C18 O6 C20 CONECT O6 1 C19 CONECT C20 4 C4 C19 C21 H20 CONECT C21 3 C20 O7 N2 CONECT O7 1 C21 CONECT N2 3 C21 HN21 HN22 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET D2C 56 HETNAM D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETH HETNAM 2 D2C YLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5 HETNAM 3 D2C ,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE FORMUL D2C C21 H25 Cl1 N2 O7 RESIDUE D2D 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAP CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAQ CAS HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 OAP CAS HAJ CONECT CAK 4 CAA CAL C19 HAK CONECT CAL 4 CAK CAQ HAL HALA CONECT OAO 2 CAB CAU CONECT OAP 2 C4 CAJ CONECT CAQ 3 CAE CAL CAV CONECT CAS 3 C5 CAE CAJ CONECT CAU 3 CAH OAO CAV CONECT CAV 3 CAI CAQ CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT C19 4 CAK H20 H21 H22 CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 END HET D2D 47 HETNAM D2D 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo HETNAM 2 D2D [2,3-d]pyrimidine-2,4-diamine FORMUL D2D C19 H22 N4 O2 RESIDUE D2E 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAB CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAO CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAC CONECT CAA 4 OAN HAA HAAA HAAB CONECT NAB 3 C2 HNAB HNAA CONECT NAC 3 C6 HNAC HNAD CONECT CAD 3 CAP CAR HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAT HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 OAO CAR HAI CONECT CAJ 4 CAK CAX HAJ HAJA CONECT CAK 4 CAJ CAX HAK HAKA CONECT OAN 2 CAA CAT CONECT OAO 2 C4 CAI CONECT CAP 3 CAD CAU CAX CONECT CAR 3 C5 CAD CAI CONECT CAT 3 CAG OAN CAU CONECT CAU 3 CAH CAP CAT CONECT CAX 4 CAJ CAK CAP HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAC CONECT HNAD 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAX 1 CAX END HET D2E 42 HETNAM D2E 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2, HETNAM 2 D2E 3-d]pyrimidine-2,4-diamine FORMUL D2E C18 H18 N4 O2 RESIDUE D2F 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAQ CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAR CAT HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 OAQ CAT HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAR HAM HAMA CONECT OAP 2 CAB CAV CONECT OAQ 2 C4 CAJ CONECT CAR 3 CAE CAM CAW CONECT CAT 3 C5 CAE CAJ CONECT CAV 3 CAH OAP CAW CONECT CAW 3 CAI CAR CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET D2F 47 HETNAM D2F 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyr HETNAM 2 D2F imidine-2,4-diamine FORMUL D2F C19 H22 N4 O2 RESIDUE D2G 26 CONECT C_1 3 C_2 C_5 C_6 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 C_4 H_3 CONECT C_4 3 C_3 N_1 H_4 CONECT N_1 2 C_4 C_5 CONECT C_5 3 C_1 N_1 H_5 CONECT C_6 3 C_1 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 C11 H1 CONECT C11 4 N_2 H111 H112 H113 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_5 1 C_5 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 N_2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET D2G 26 HETNAM D2G N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D2G C11 H12 N2 O1 RESIDUE D2H 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAP CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT CAF 3 CAQ CAS HAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAU HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 OAP CAS HAK CONECT CAL 4 CAA CAY HAL HALA CONECT OAO 2 CAB CAU CONECT OAP 2 C4 CAK CONECT CAQ 3 CAF CAV CAY CONECT CAS 3 C5 CAF CAK CONECT CAU 3 CAI OAO CAV CONECT CAV 3 CAJ CAQ CAU CONECT CAY 4 CAC CAL CAQ HAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAY 1 CAY END HET D2H 47 HETNAM D2H 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]f HETNAM 2 D2H uro[2,3-d]pyrimidine-2,4-diamine FORMUL D2H C19 H22 N4 O2 RESIDUE D2J 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 CAY CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT OAE 1 CAV CONECT OAF 2 CAV H27 CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBC HAH CONECT CAI 3 NAQ CBA HAI CONECT CAJ 3 CAZ CBB HAJ CONECT CAK 4 CAL CAM HAK HAKA CONECT CAL 4 CAK CAN HAL HALA CONECT CAM 4 CAK CAO HAM HAMA CONECT CAN 4 CAL OAU HAN HANA CONECT CAO 4 CAM CAV HAO HAOA CONECT CAP 4 CBA CBB HAP HAPA CONECT NAQ 2 C4 CAI CONECT OAT 2 CAA CBC CONECT OAU 2 CAN CAZ CONECT CAV 3 OAE OAF CAO CONECT CAY 3 C5 CAB CBA CONECT CAZ 3 CAG CAJ OAU CONECT CBA 3 CAI CAP CAY CONECT CBB 3 CAJ CAP CBC CONECT CBC 3 CAH OAT CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT H27 1 OAF END HET D2J 58 HETNAM D2J 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl) HETNAM 2 D2J methyl]-4-methoxyphenoxy}hexanoic acid FORMUL D2J C22 H27 N5 O4 RESIDUE D2K 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAP CONECT C5 3 C4 C6 CAZ CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT OAF 1 CAV CONECT CAG 3 CAH CAX HAG CONECT CAH 3 CAG CBC HAH CONECT CAI 3 NAP CBA HAI CONECT CAJ 3 CAX CBB HAJ CONECT CAK 4 CAA OAT HAK HAKA CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL OAU HAM HAMA CONECT CAN 4 CAL CAV HAN HANA CONECT CAO 4 CBA CBB HAO HAOA CONECT NAP 2 C4 CAI CONECT OAS 2 CAB CBC CONECT OAT 2 CAK CAV CONECT OAU 2 CAM CAX CONECT CAV 3 OAF CAN OAT CONECT CAX 3 CAG CAJ OAU CONECT CAZ 3 C5 CAC CBA CONECT CBA 3 CAI CAO CAZ CONECT CBB 3 CAJ CAO CBC CONECT CBC 3 CAH OAS CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET D2K 58 HETNAM D2K ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin HETNAM 2 D2K -6-yl)methyl]-4-methoxyphenoxy}butanoate FORMUL D2K C22 H27 N5 O4 RESIDUE D2M 40 CONECT O29 2 C28 HO29 CONECT C28 3 O29 C26 C24 CONECT C26 3 C28 O32 C23 CONECT O32 2 C26 C34 CONECT C34 4 O32 H34 H34A H34B CONECT C23 3 C26 C21 H23 CONECT C21 3 C23 C22 O20 CONECT C22 3 C21 C24 H22 CONECT C24 3 C28 C22 O31 CONECT O31 2 C24 C33 CONECT C33 4 O31 H33 H33A H33B CONECT O20 2 C21 C3 CONECT C3 3 O20 C4 C2 CONECT C4 3 C3 O10 C5 CONECT O10 2 C4 C11 CONECT C11 4 O10 H11 H11A H11B CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O15 CONECT O15 2 C2 C16 CONECT C16 4 O15 H16 H16A H16B CONECT HO29 1 O29 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET D2M 40 HETNAM D2M 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol FORMUL D2M C16 H18 O6 RESIDUE D2N 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAR CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAU HAB HABA HABB CONECT CAC 4 CBB HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT OAF 1 CAX CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBE HAH CONECT CAI 3 NAR CBC HAI CONECT CAJ 3 CAZ CBD HAJ CONECT CAK 4 CAA OAV HAK HAKA CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL CAO HAM HAMA CONECT CAN 4 CAL CAP HAN HANA CONECT CAO 4 CAM OAW HAO HAOA CONECT CAP 4 CAN CAX HAP HAPA CONECT CAQ 4 CBC CBD HAQ HAQA CONECT NAR 2 C4 CAI CONECT OAU 2 CAB CBE CONECT OAV 2 CAK CAX CONECT OAW 2 CAO CAZ CONECT CAX 3 OAF CAP OAV CONECT CAZ 3 CAG CAJ OAW CONECT CBB 3 C5 CAC CBC CONECT CBC 3 CAI CAQ CBB CONECT CBD 3 CAJ CAQ CBE CONECT CBE 3 CAH OAU CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET D2N 64 HETNAM D2N ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin HETNAM 2 D2N -6-yl)methyl]-4-methoxyphenoxy}hexanoate FORMUL D2N C24 H31 N5 O4 RESIDUE D2O 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAW HAJ CONECT CAK 3 CAJ CBC HAK CONECT CAL 3 NAQ CAY HAL CONECT CAM 3 CAW CAZ HAM CONECT CAN 4 CAO OAU HAN HANA CONECT CAO 4 CAN CAV HAO HAOA CONECT CAP 4 CAY CAZ HAP HAPA CONECT NAQ 2 C4 CAL CONECT OAT 2 CAA CBC CONECT OAU 2 CAN CAW CONECT CAV 3 CAH CAI CAO CONECT CAW 3 CAJ CAM OAU CONECT CAY 3 CAL CAP CBB CONECT CAZ 3 CAM CAP CBC CONECT CBB 3 C5 CAB CAY CONECT CBC 3 CAK OAT CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET D2O 56 HETNAM D2O 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2 HETNAM 2 D2O ,3-d]pyrimidine-2,4-diamine FORMUL D2O C24 H25 N5 O2 RESIDUE D2P 12 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 CL1 H3 CONECT C4 4 C3 CL5 H4C1 H4C2 CONECT CL5 1 C4 CONECT CL1 1 C3 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET D2P 12 HETNAM D2P (2S)-2,3-DICHLOROPROPAN-1-OL FORMUL D2P C3 H6 Cl2 O1 RESIDUE D2Q 61 CONECT C1 4 C2 O47 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C26 C44 H3 H3A CONECT C1' 3C2'A C6'A C61 CONECT N1' 2 C2' C8A CONECT C2' 3 N1' N2' N3' CONECT C2'A 3 C1' O2' C3' CONECT N2' 3 C2' HN2' HN2A CONECT O2' 2C2'A C21 CONECT C21 4 O2' C26 H21 H21A CONECT C26 4 C3 C21 H26 H26A CONECT C3' 3C2'A C4'A H3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C4A CONECT C4'A 3 C3' C5'A H4' CONECT N4' 3 C4' HN4' HN4A CONECT C44 4 C3 C45 H44 H44A CONECT C45 3 C44 O46 O47 CONECT O46 1 C45 CONECT O47 2 C1 C45 CONECT C4A 3 C4' C5' C8A CONECT C5' 3 C4A C51 C6' CONECT C5'A 3C4'A O5' C6'A CONECT O5' 2C5'A C5A CONECT C51 4 C5' H51 H51A H51B CONECT C5A 4 O5' H5A H5AA H5AB CONECT C6' 3 C5' C61 C7' CONECT C6'A 3 C1' C5'A H6' CONECT C61 4 C1' C6' H61 H61A CONECT C7' 3 C6' N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 N1' C4A N8' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H3' 1 C3' CONECT H4' 1C4'A CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H6' 1C6'A CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H7' 1 C7' END HET D2Q 61 HETNAM D2Q ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin HETNAM 2 D2Q -6-yl)methyl]-4-methoxyphenoxy}pentanoate FORMUL D2Q C23 H29 N5 O4 RESIDUE D2R 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT OAE 1 CAU CONECT OAF 2 CAU HOAF CONECT CAG 2 CAH CAM CONECT CAH 2 CAG CAZ CONECT CAI 3 CAJ CAY HAI CONECT CAJ 3 CAI CAZ HAJ CONECT CAK 3 NAQ CBA HAK CONECT CAL 3 CAY CBB HAL CONECT CAM 4 CAG CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAU HAO HAOA CONECT CAP 4 CBA CBB HAP HAPA CONECT NAQ 2 C4 CAK CONECT OAT 2 CAA CAY CONECT CAU 3 OAE OAF CAO CONECT CAX 3 C5 CAB CBA CONECT CAY 3 CAI CAL OAT CONECT CAZ 3 CAH CAJ CBB CONECT CBA 3 CAK CAP CAX CONECT CBB 3 CAL CAP CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HOAF 1 OAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET D2R 53 HETSYN D2R 2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-m HETSYN 2 D2R ethoxybenzyl]pyrido[2,3-d]pyrimidine HETNAM D2R 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl) HETNAM 2 D2R methyl]-4-methoxyphenyl}hex-5-ynoic acid FORMUL D2R C22 H23 N5 O3 RESIDUE D2S 28 CONECT C1 3 C2 C6 H1 CONECT O1 2 C2 HO1 CONECT S1 2 S2 C3 CONECT C2 3 C1 O1 C3 CONECT S2 2 S1 C9 CONECT C3 3 S1 C2 C4 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 C8 H9 CONECT C5 3 C4 C6 H5 CONECT O5 2 C12 HO5 CONECT C6 3 C1 O3 C5 CONECT C7 3 C8 C12 H7 CONECT C8 3 O4 C7 C9 CONECT C9 3 S2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O5 C7 C11 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 O4 CONECT H7 1 C7 END HET D2S 28 HETSYN D2S 4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol HETNAM D2S 4,4'-disulfanediyldibenzene-1,3-diol FORMUL D2S C12 H10 O4 S2 RESIDUE D2V 73 CONECT C1B 4 C1W H1B H1BA H1BB CONECT C1W 4 C1B C1C C1X H1W CONECT C1C 4 C1W H1C H1CA H1CB CONECT C1X 4 C1W C1D C1J H1X CONECT C1D 4 C1X H1D H1DA H1DB CONECT C1J 3 C1X C1K H1J CONECT C1K 3 C1J C1Y H1K CONECT C1Y 4 C1K C1E C2B H1Y CONECT C1E 4 C1Y H1E H1EA H1EB CONECT C2B 4 C1Y C1Q C2C H2B CONECT C1Q 4 C2B C1P H1Q H1QA CONECT C1P 4 C1Q C2A H1P H1PA CONECT C2A 4 C1P C2C C1V H2A CONECT C2C 4 C2B C2A C1F C1R CONECT C1F 4 C2C H1F H1FA H1FB CONECT C1R 4 C2C C1L H1R H1RA CONECT C1L 4 C1R C1M H1L H1LA CONECT C1M 4 C1L C1V H1M H1MA CONECT C1V 3 C2A C1M C1I CONECT C1I 3 C1V C1H H1I CONECT C1H 3 C1I C1U H1H CONECT C1U 3 C1H C1S C1T CONECT C1S 4 C1U C1Z H1S H1SA CONECT C1Z 4 C1S O1G C1O H1Z CONECT O1G 2 C1Z HO1G CONECT C1O 4 C1Z C1N H1O H1OA CONECT C1N 4 C1O C1T H1N H1NA CONECT C1T 3 C1U C1N C1A CONECT C1A 3 C1T H1A H1AA CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1W 1 C1W CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1X 1 C1X CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1Y 1 C1Y CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT H1EB 1 C1E CONECT H2B 1 C2B CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H2A 1 C2A CONECT H1F 1 C1F CONECT H1FA 1 C1F CONECT H1FB 1 C1F CONECT H1R 1 C1R CONECT H1RA 1 C1R CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H1Z 1 C1Z CONECT HO1G 1 O1G CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1N 1 C1N CONECT H1NA 1 C1N CONECT H1A 1 C1A CONECT H1AA 1 C1A END HET D2V 73 HETSYN D2V Vitamin D2, Ergocalciferol, Deltalin HETNAM D2V (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol FORMUL D2V C28 H44 O1 RESIDUE D2X 44 CONECT OAJ 2 PAW HOAJ CONECT PAW 4 OAJ OAZ OAX OAV CONECT OAZ 2 PAW HOAZ CONECT OAX 1 PAW CONECT OAV 2 PAW PAU CONECT PAU 4 OAV OAI OAY OAT CONECT OAI 2 PAU HOAI CONECT OAY 1 PAU CONECT OAT 2 PAU CAS CONECT CAS 4 OAT CAR HAS HASA CONECT CAR 4 CAS CAQ HAR HARA CONECT CAQ 3 CAR CAH SAP CONECT CAH 3 CAQ CAB NAG CONECT CAB 4 CAH HAB HABA HABB CONECT SAP 2 CAQ CAO CONECT CAO 3 SAP NAG HAO CONECT NAG 3 CAH CAO CAF CONECT CAF 4 NAG CAE HAF HAFA CONECT CAE 3 CAF CAN CAD CONECT CAN 3 CAE NAM HAN CONECT NAM 2 CAN CAL CONECT CAL 3 NAM CAK NAC CONECT CAK 4 CAL HAK HAKA HAKB CONECT NAC 2 CAL CAD CONECT CAD 3 CAE NAC OAA CONECT OAA 2 CAD H19 xxCONECT HOAJ 1 OAJ xxCONECT HOAZ 1 OAZ xxCONECT HOAI 1 OAI CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAO 1 CAO CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT H19 1 OAA END HET D2X 44 HETNAM D2X 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R) HETNAM 2 D2X -hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1, HETNAM 3 D2X 3-thiazol-3-ium FORMUL D2X C12 H18 N3 O8 P2 S1 1+ RESIDUE D3 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1A H1' CONECT N1A 3 C1' C2A C5A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A C1B CONECT C5A 3 N1A C4A H5A CONECT C1B 3 C4A C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B N CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N 3 C3B C HN CONECT C 3 N O C1C CONECT O 1 C CONECT C1C 3 C C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C C5C H4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H2A 1 C2A CONECT H5A 1 C5A CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET D3 54 HETNAM D3 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLI HETNAM 2 D3 MIDAZOLE FORMUL D3 C21 H22 N3 O7 P1 RESIDUE D30 69 CONECT C2 3 C6 C5 C1 CONECT C3 3 C8 C1 S7 CONECT C6 4 C2 C12 H6 H6A CONECT C7 4 O1 C11 H7 H7A CONECT C9 4 C12 C4 H9 H9A CONECT C10 3 C5 C8 H10 CONECT C20 3 C16 C23 H20 CONECT C21 4 C19 C22 H21 H21A CONECT C26 3 C27 C28 O25 CONECT C27 3 C26 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C31 H30 CONECT C31 3 C29 C30 C32 CONECT C32 4 C31 F35 F33 F34 CONECT O21 1 C17 CONECT C17 3 O21 O22 C14 CONECT O22 2 C17 HO22 CONECT C14 4 C17 O11 H14 H14A CONECT O11 2 C14 C5 CONECT C5 3 C2 C10 O11 CONECT C8 3 C3 C10 H8 CONECT C12 4 C6 C9 H12 H12A CONECT C4 4 C9 C1 H4 H4A CONECT C1 3 C2 C3 C4 CONECT S7 2 C3 C13 CONECT C13 3 S7 C16 C15 CONECT C16 3 C20 C13 H16 CONECT C15 3 C13 O1 C18 CONECT O1 2 C7 C15 CONECT C11 2 C7 C19 CONECT C19 2 C21 C11 CONECT C22 4 C21 H22 H22A H22B CONECT C18 3 C15 C23 H18 CONECT C23 3 C20 C18 C24 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C26 C24 CONECT F35 1 C32 CONECT F33 1 C32 CONECT F34 1 C32 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO22 1 O22 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 END HET D30 69 HETNAM D30 [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phen HETNAM 2 D30 oxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthale HETNAM 3 D30 n-1-yl)oxy]acetic acid FORMUL D30 C31 H29 F3 O5 S1 RESIDUE D31 62 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C6 C10 H3 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 C20 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C3 C9 H101 H102 CONECT C20 4 N8 C21 H201 H202 CONECT C21 3 C20 N24 O53 CONECT N24 3 C21 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C33 CONECT C31 3 C29 C32 N55 CONECT C32 3 C31 C33 C35 CONECT C33 3 C30 C32 O54 CONECT N34 3 C35 N55 H34 CONECT C35 3 C32 N34 C36 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C36 C40 H411 H412 CONECT O53 1 C21 CONECT O54 1 C33 CONECT N55 2 C31 N34 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 N34 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET D31 62 HETSYN D31 DIN-101312 HETNAM D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO HETNAM 2 D31 -2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE FORMUL D31 C24 H31 N5 O2 RESIDUE D32 59 CONECT O22 2 C17 HO22 CONECT C17 3 O22 O21 C14 CONECT O21 1 C17 CONECT C14 4 C17 O11 H14 H14A CONECT O11 2 C14 C5 CONECT C5 3 O11 C10 C2 CONECT C10 3 C5 C8 H10 CONECT C8 3 C10 C3 H8 CONECT C2 3 C5 C6 C1 CONECT C6 4 C2 H6 H6A H6B CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 H4 H4A H4B CONECT C3 3 C8 C1 S7 CONECT S7 2 C3 C13 CONECT C13 3 S7 C16 C15 CONECT C16 3 C13 C20 H16 CONECT C20 3 C16 C23 H20 CONECT C15 3 C13 O1 C18 CONECT O1 2 C15 C7 CONECT C7 4 O1 C11 H7 H7A CONECT C11 2 C7 C19 CONECT C19 2 C11 H19 CONECT C18 3 C15 C23 H18 CONECT C23 3 C20 C18 C24 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 C26 CONECT C26 3 O25 C28 C27 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C31 H30 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C30 C29 C32 CONECT C32 4 C31 F34 F35 F33 CONECT F34 1 C32 CONECT F35 1 C32 CONECT F33 1 C32 CONECT HO22 1 O22 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H29 1 C29 END HET D32 59 HETNAM D32 (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluor HETNAM 2 D32 omethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic a HETNAM 3 D32 cid FORMUL D32 C27 H23 F3 O5 S1 RESIDUE D33 30 CONECT C4 3 C5 N3 H44 CONECT C5 3 C4 N1 H55 CONECT C2 3 N1 N3 H22 CONECT N1 3 C5 C2 C1' CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 O4' C2' H1' CONECT N3 2 C4 C2 CONECT C2' 4 C1' C3' H22' H12' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H55 1 C5 CONECT H22 1 C2 CONECT H44 1 C4 CONECT H22' 1 C2' CONECT H12' 1 C2' CONECT H3' 1 C3' xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET D33 30 HETNAM D33 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 D33 -1H-imidazole FORMUL D33 C8 H13 N2 O6 P1 RESIDUE D34 63 CONECT C7 4 N2 N1 C4 H77 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 HN1 HN2A CONECT C8 4 N2 C9 C11 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H01 H02 CONECT C11 4 C8 C10 H11 H12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7B CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' HN'1 HN'2 CONECT C8' 4 N2' C9' CBX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C9' CBX H0'1 H0'2 CONECT CBX 4 C8' CAX H1'1 H1'2 CONECT H77 1 C7 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H01 1 C10 CONECT H02 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7B 1 C7' CONECT HN2' 1 N2' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H0'1 1 CAX CONECT H0'2 1 CAX CONECT H1'1 1 CBX CONECT H1'2 1 CBX END HET D34 63 HETNAM D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D34 C26 H32 N4 O1 RESIDUE D35 75 CONECT C7 4 N2 N1 C4 H77 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 HN1 HN2A CONECT C8 4 N2 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H01 H02 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C8 C12 H31 H32 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7B CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' HN'1 HN'2 CONECT C8' 4 N2' C9' CDX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C9' CBX H0'1 H0'2 CONECT CBX 4 CAX CCX H1'1 H1'2 CONECT CCX 4 CBX CDX H2'1 H2'2 CONECT CDX 4 C8' CCX H3'1 H3'2 CONECT H77 1 C7 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H01 1 C10 CONECT H02 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7B 1 C7' CONECT HN2' 1 N2' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H0'1 1 CAX CONECT H0'2 1 CAX CONECT H1'1 1 CBX CONECT H1'2 1 CBX CONECT H2'1 1 CCX CONECT H2'2 1 CCX CONECT H3'1 1 CDX CONECT H3'2 1 CDX END HET D35 75 HETNAM D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D35 C30 H40 N4 O1 RESIDUE D36 59 CONECT S 4 C1 N1 O1 O2 CONECT C1 4 S H1 H1A H1B CONECT N1 3 S C2 C4 CONECT O1 1 S CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 C3 HN2 HN2A CONECT O2 1 S CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C7 C8 HN3 CONECT C4 3 N1 C5 N8 CONECT N4 2 C8 C9 CONECT C5 3 C4 C6 H5 CONECT N5 3 N6 C9 C10 CONECT C6 3 C5 C7 H6 CONECT N6 2 N5 C17 CONECT C7 3 N3 C6 C20 CONECT N7 2 C8 C19 CONECT C8 3 N3 N4 N7 CONECT N8 2 C4 C20 CONECT C9 3 N4 N5 C18 CONECT C10 4 N5 C11 C16 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C10 C15 H16 H16A CONECT C17 3 N6 C18 H17 CONECT C18 3 C9 C17 C19 CONECT C19 3 N7 C18 H19 CONECT C20 3 C7 N8 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET D36 59 HETNAM D36 N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d HETNAM 2 D36 ]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide FORMUL D36 C20 H28 N8 O2 S1 RESIDUE D37 51 CONECT N1 3 S C2 HN1 CONECT N3 2 C6 C7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C18 N2 CONECT C6 3 N3 N2 N6 CONECT C7 3 N3 C16 N4 CONECT C8 4 N4 C14 C9 H8 CONECT C10 4 C11 C9 H10 H10A CONECT C13 4 C14 C12 H13 H13A CONECT C15 3 C16 N5 H15 CONECT C17 3 N6 C16 H17 CONECT O2 1 S CONECT S 4 N1 O2 O1 C1 CONECT O1 1 S CONECT C1 4 S H1 H1A H1B CONECT C2 3 N1 N7 C3 CONECT N7 2 C2 C18 CONECT C18 3 C5 N7 H18 CONECT C3 3 C4 C2 H3 CONECT N2 3 C5 C6 HN2 CONECT N6 2 C6 C17 CONECT C16 3 C7 C15 C17 CONECT N5 2 C15 N4 CONECT N4 3 C7 C8 N5 CONECT C14 4 C8 C13 H14 H14A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C10 C12 H11 H11A CONECT C9 4 C8 C10 H9 H9A CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H18 1 C18 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 END HET D37 51 HETNAM D37 N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)a HETNAM 2 D37 mino]pyridin-2-yl}methanesulfonamide FORMUL D37 C18 H23 N7 O2 S1 RESIDUE D38 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT C10 4 C5 N11 H10 H10A CONECT N11 3 C10 C12 N15 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 C16 CONECT N14 2 C13 N15 CONECT N15 2 N11 N14 CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 3 C17 N22 O27 CONECT N22 3 C21 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT O27 1 C21 CONECT C28 4 C23 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 HN32 HN3A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET D38 63 HETNAM D38 N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-y HETNAM 2 D38 l]methyl}-3-methylbutanoyl]-L-lysine FORMUL D38 C22 H31 N5 O5 RESIDUE D3A 69 CONECT C37 4 O36 H1 H2 H3 CONECT O36 2 C37 C21 CONECT C21 3 O36 C20 C8 CONECT C20 3 C21 O34 C19 CONECT O34 2 C20 C35 CONECT C35 4 O34 H4 H5 H6 CONECT C19 3 C20 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C8 H9 CONECT C8 3 C21 C17 C7 CONECT C7 4 C8 C1 O6 H10 CONECT C1 3 C7 C2 C16 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 C9 H11 CONECT C4 3 C5 C10 N3 CONECT C10 3 C4 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 N3 H14 CONECT N3 3 C4 C12 C2 CONECT C2 3 C1 N3 C13 CONECT C13 3 C2 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C1 C15 H17 CONECT CL1 1 C15 CONECT C9 4 C5 C22 H18 H19 CONECT C22 3 C9 O24 N23 CONECT O24 1 C22 CONECT N23 3 C22 C25 C29 CONECT C25 4 N23 C26 H20 H21 CONECT C26 4 C25 C27 H22 H23 CONECT C27 4 C26 C28 C30 H24 CONECT C28 4 C27 C29 H25 H26 CONECT C29 4 N23 C28 H27 H28 CONECT C30 4 C27 C31 H29 H30 CONECT C31 3 C30 O32 O33 CONECT O32 2 C31 H31 CONECT O33 1 C31 CONECT H1 1 C37 CONECT H2 1 C37 CONECT H3 1 C37 CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C35 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C7 CONECT H11 1 C5 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 O32 END HET D3A 69 HETSYN D3A 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H HETSYN 2 D3A -pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperid HETSYN 3 D3A inyl)acetic acid HETNAM D3A (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyr HETNAM 2 D3A rolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl HETNAM 3 D3A )acetic acid FORMUL D3A C29 H31 Cl1 N2 O6 RESIDUE D3E 58 CONECT F25 1 C21 CONECT C21 4 F25 F23 F24 C2 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C2 4 C21 C1 O22 C3 CONECT C1 4 C2 H1 H1A H1B CONECT O22 2 C2 HO22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 C9 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C9 3 C6 O11 N10 CONECT O11 1 C9 CONECT N10 3 C9 C12 C15 CONECT C12 4 N10 C14 C13 H12 CONECT C14 4 C12 C13 H14 H14A CONECT C13 4 C12 C14 H13 H13A CONECT C15 4 N10 C20 C16 H15 CONECT C20 4 C15 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C17 C26 H18 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C15 C17 H16 H16A CONECT C26 3 C18 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 N28 H29 CONECT N28 2 C29 C27 CONECT C27 3 C26 N28 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO22 1 O22 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 END HET D3E 58 HETNAM D3E N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S HETNAM 2 D3E )-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide FORMUL D3E C24 H27 F3 N2 O2 RESIDUE D3F 35 CONECT C1 3 C2 C6 CL2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 H71 H72 H73 CONECT S1 4 C4 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N1 CONECT N1 3 C13 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C14 4 C11 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT N2 3 C9 O5 O6 CONECT O5 1 N2 CONECT O6 1 N2 CONECT CL1 1 C3 CONECT CL2 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 END HET D3F 35 HETSYN D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5 HETSYN 2 D3F -(TRIFLUOROMETHYL) BENZENE HETNAM D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5 HETNAM 2 D3F -(TRIFLUOROMETHYL)BENZENE FORMUL D3F C14 H7 Cl2 F3 N2 O6 S1 RESIDUE D3G 23 CONECT C_1 3 C_2 C_5 H_1 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 N_1 H_3 CONECT N_1 2 C_3 C_4 CONECT C_4 3 N_1 C_5 H_4 CONECT C_5 3 C_1 C_4 C_6 CONECT C_6 3 C_5 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 H_21 H_22 CONECT H_1 1 C_1 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H_21 1 N_2 CONECT H_22 1 N_2 END HET D3G 23 HETNAM D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D3G C10 H10 N2 O1 RESIDUE D3M 19 CONECT CL1 1 C5 CONECT CL2 1 C2 CONECT C1 3 C2 C6 C7 CONECT O1 2 C7 HO1 CONECT C2 3 CL2 C1 C3 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT O3 2 C6 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 CL1 C4 C6 CONECT C6 3 C1 O3 C5 CONECT C7 3 C1 O1 O2 CONECT C8 4 O3 H8 H8A H8B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET D3M 19 HETSYN D3M Dicamba HETNAM D3M 3,6-dichloro-2-methoxybenzoic acid FORMUL D3M C8 H6 Cl2 O3 RESIDUE D3N 43 CONECT O1P 2 P H1 CONECT P 4 O1P O2P O5' OP3 CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' C1' H8 H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H11 CONECT C4 3 N3 C5 C13 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 H12 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C13 3 C4 C12 H17 CONECT H1 1 O1P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 C1' CONECT H11 1 N3 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT OP3 2 P H2 CONECT H2 1 OP3 END HET D3N 43 HETNAM D3N 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 D3N -1H-perimidin-2(3H)-one FORMUL D3N C16 H17 N2 O7 P1 RESIDUE D3O 4 CONECT O 3 D1 D2 D3 CONECT D1 1 O CONECT D2 1 O CONECT D3 1 O END HET D3O 4 HETSYN D3O perdeuterated oxonium HETNAM D3O trideuteriooxidanium FORMUL D3O O1 1+ RESIDUE D3P 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H5 1 O5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET D3P 22 HETNAM D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID FORMUL D3P C8 H9 N1 O4 RESIDUE D3T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO1 CONECT O3G 2 PG HOG3 xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' xxCONECT HOB2 1 O2B xxCONECT HOG3 1 O3G xxCONECT HO1 1 O2G END HET D3T 45 HETNAM D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL D3T C10 H17 N2 O13 P3 RESIDUE D3X 57 CONECT C1 4 C2 O8 O10 H1 CONECT N1 3 C3 O11 HN1 CONECT O1 1 C3 CONECT S1 4 N2 O2 O3 C12 CONECT C2 4 C1 O4 C7 H2 CONECT N2 3 S1 C9 C10 CONECT O2 1 S1 CONECT C3 3 N1 O1 C10 CONECT O3 1 S1 CONECT C4 4 C5 O9 H4 H4A CONECT O4 2 C2 HO4 CONECT C5 4 C4 C6 O8 H5 CONECT O5 2 C7 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C2 O5 C6 H7 CONECT O7 2 C16 C17 CONECT C8 4 C9 O10 H8 H8A CONECT O8 2 C1 C5 CONECT C9 4 N2 C8 H9 H9A CONECT O9 2 C4 HO9 CONECT C10 4 N2 C3 H10 H10A CONECT O10 2 C1 C8 CONECT C11 3 C14 C16 H11 CONECT O11 2 N1 HO11 CONECT C12 3 S1 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C12 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 O7 C11 C15 CONECT C17 4 O7 H17 H17A H17B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET D3X 57 HETNAM D3X N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S, HETNAM 2 D3X 5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- HETNAM 3 D3X pyran-2-yl]oxy}ethyl)amino}acetamide FORMUL D3X C17 H26 N2 O11 S1 RESIDUE D3Z 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5' H5'A H5'B CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' END HET D3Z 28 HETNAM D3Z 1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-d HETNAM 2 D3Z ione FORMUL D3Z C9 H12 N2 O5 RESIDUE D42 54 CONECT C1 4 C2 N6 H11 H12 CONECT C2 4 C1 N3 H21A H22 CONECT N3 3 C2 C4 N19 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C1 C5 C15 CONECT C15 4 N6 H151 H152 H153 CONECT N19 3 N3 C20 H19 CONECT C20 3 N19 N21 O47 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C22 C26 C33 CONECT C31 3 C26 C32 N34 CONECT C32 3 C31 C33 C36 CONECT C33 3 C27 C32 O50 CONECT N34 2 C31 N35 CONECT N35 3 N34 C36 H35 CONECT C36 3 C32 N35 C37 CONECT C37 3 C36 S38 C41 CONECT S38 2 C37 C39 CONECT C39 3 S38 N40 C46 CONECT N40 2 C39 C41 CONECT C41 3 C37 N40 C42 CONECT C42 4 C41 H421 H422 H423 CONECT C46 4 C39 H461 H462 H463 CONECT O47 1 C20 CONECT O50 1 C33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H35 1 N35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET D42 54 HETSYN D42 DPH-042562 HETNAM D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO HETNAM 2 D42 [1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA FORMUL D42 C21 H23 N7 O2 S1 RESIDUE D44 38 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C9 C5 CONECT C9 3 C4 C8 H2 CONECT C8 3 C9 C7 H3 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C5 3 C4 C6 C10 CONECT C10 4 C5 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C2 S13 H11 H12 CONECT S13 2 C12 C14 CONECT C14 3 S13 N18 N15 CONECT N18 3 C14 C17 H13 CONECT C17 3 N18 N22 C16 CONECT N22 2 C17 C21 CONECT C21 3 N22 C20 H14 CONECT C20 3 C21 C19 H15 CONECT C19 3 C20 C16 H16 CONECT C16 3 C17 C19 N15 CONECT N15 2 C14 C16 CONECT H1 1 N3 CONECT H2 1 C9 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N18 CONECT H14 1 C21 CONECT H15 1 C20 CONECT H16 1 C19 END HET D44 38 HETNAM D44 N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfa HETNAM 2 D44 nyl)acetamide FORMUL D44 C16 H16 N4 O1 S1 RESIDUE D46 48 CONECT C1 3 C2 C6 H1 CONECT CL1 1 C17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O11 CONECT C10 3 C9 S16 C19 CONECT O11 1 C9 CONECT N12 3 C4 C13 HN12 CONECT C13 3 N12 C14 O15 CONECT C14 3 C13 N20 S23 CONECT O15 1 C13 CONECT S16 2 C10 C17 CONECT C17 3 CL1 S16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 H19 CONECT N20 2 C14 C21 CONECT C21 3 N20 C22 C27 CONECT C22 3 C21 S23 C24 CONECT S23 2 C14 C22 CONECT C24 4 C22 N25 H24 H24A CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C21 C26 H27 H27A CONECT C28 4 N25 H28 H28A H28B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HN12 1 N12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET D46 48 HETNAM D46 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)ph HETNAM 2 D46 enyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]py HETNAM 3 D46 ridine-2-carboxamide FORMUL D46 C20 H19 Cl1 N4 O2 S2 RESIDUE D4D 38 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 1 PB CONECT O3B 2 PB H3BO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' H3'C CONECT C2' 3 C3' C1' H2'C CONECT C1' 4 O4' C2' N1 H1'C CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H66 xxCONECT H2AO 1 O2A xxCONECT H1BO 1 O1B xxCONECT H3BO 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H2'C 1 C2' CONECT H1'C 1 C1' CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H66 1 C6 END HET D4D 38 HETNAM D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE FORMUL D4D C10 H14 N2 O10 P2 RESIDUE D4G 22 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 N_1 H2 CONECT N_1 2 C2 C1 CONECT C1 3 N_1 C5 H1 CONECT C5 3 C1 C4 H5 CONECT C4 3 C3 C5 S_1 CONECT S_1 2 C4 S_2 CONECT S_2 2 S_1 C6 CONECT C6 3 S_2 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N_2 H8 CONECT N_2 2 C8 C9 CONECT C9 3 N_2 C10 H9 CONECT C10 3 C6 C9 H10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET D4G 22 HETNAM D4G 4,4'-DIPYRIDYL DISULFIDE FORMUL D4G C10 H8 N2 S2 RESIDUE D4M 33 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 END HET D4M 33 HETSYN D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE, HETSYN 2 D4M 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE HETNAM D4M [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)- HETNAM 2 D4M YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL D4M C10 H13 N2 O7 P1 RESIDUE D4N 56 CONECT O1 1 C3 CONECT C1 4 C3 C6 C14 C23 CONECT C2 4 C5 F4 F1 F3 CONECT C3 3 O1 C1 N1 CONECT C5 4 C2 C7 C8 O6 CONECT C6 4 C1 C14 H6 H6A CONECT C7 4 C5 H7 H7A H7B CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C1 C6 H14 H14A CONECT C18 4 N17 C19 H18 H18A CONECT F4 1 C2 CONECT F1 1 C2 CONECT F3 1 C2 CONECT O6 2 C5 HO6 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 C18 S14 C22 CONECT C22 4 N17 C68 C21 H22 CONECT C68 4 C22 H68 H68A H68B CONECT C21 4 C22 N20 H21 H21A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C21 C19 C23 CONECT C23 4 C1 N20 H23 H23A CONECT N1 3 C3 HN1 HN1A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO6 1 O6 CONECT H22 1 C22 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET D4N 56 HETNAM D4N 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy HETNAM 2 D4N -1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cy HETNAM 3 D4N clopropanecarboxamide FORMUL D4N C19 H26 F3 N3 O4 S1 RESIDUE D4P 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET D4P 21 HETNAM D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL D4P C8 H9 N1 O3 RESIDUE D4T 43 CONECT PC 4 O1C O2C O3C O7' CONECT O1C 2 PC H1CO CONECT O2C 2 PC H2CO CONECT O3C 1 PC CONECT O7' 2 PC PB CONECT PB 4 O7' O1B O2B O6' CONECT O1B 1 PB CONECT O2B 2 PB H2BO CONECT O6' 2 PB PA CONECT PA 4 O6' O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1'C CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H66 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 HCA1 HCA2 HCA3 CONECT C2' 3 C1' C3' H2'C CONECT C3' 3 C4' C2' H3'C xxCONECT H1CO 1 O1C xxCONECT H2CO 1 O2C xxCONECT H2BO 1 O2B xxCONECT H2AO 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT H66 1 C6 CONECT HN3 1 N3 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H2'C 1 C2' CONECT H3'C 1 C3' END HET D4T 43 HETNAM D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE FORMUL D4T C10 H15 N2 O13 P3 RESIDUE D50 60 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C5 C6 HN1 CONECT O1 1 C6 CONECT C2 4 C1 C3 C4 H2 CONECT N2 3 C8 HN2 HN2A CONECT O2 2 C7 HO2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 C13 C14 CONECT C4 4 C2 C5 H4 H4A CONECT O4 2 C23 HO4 CONECT C5 4 N1 C4 C23 H5 CONECT O5 1 C23 CONECT C6 3 N1 O1 C7 CONECT C7 4 O2 C6 C8 H7 CONECT C8 4 N2 C7 C9 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 O3 C12 C21 CONECT C14 4 O3 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C10 C21 H22 CONECT C23 3 O4 C5 O5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET D50 60 HETSYN D50 Bestatin derivative 7d HETNAM D50 N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybut HETNAM 2 D50 anoyl}-L-leucine FORMUL D50 C23 H30 N2 O5 RESIDUE D53 27 CONECT CAD 3 CAE CAF H1 CONECT CAE 3 CAD CAG H2 CONECT CAF 3 CAD CAH H3 CONECT CAG 3 CAE CAM H4 CONECT CAH 3 CAF CAM H5 CONECT CAI 4 CAJ NAL H6 H7 CONECT CAJ 4 CAI SAN H8 H9 CONECT CAK 4 CAM NAL H10 H11 CONECT CAM 3 CAG CAH CAK CONECT NAL 3 CAI CAK H12 CONECT OAA 1 SAN CONECT OAB 1 SAN CONECT OAC 2 SAN H13 CONECT SAN 4 CAJ OAA OAB OAC CONECT H1 1 CAD CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 NAL CONECT H13 1 OAC END HET D53 27 HETNAM D53 2-(benzylamino)ethanesulfonic acid FORMUL D53 C9 H13 N1 O3 S1 RESIDUE D54 20 CONECT OAA 1 CAE CONECT OAB 2 CAF HOAB CONECT OAC 1 CAI CONECT OAD 1 CAJ CONECT CAE 3 OAA CAF HAE CONECT CAF 4 OAB CAE CAG HAF CONECT CAG 4 CAF CAH OAK HAG CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 OAC CAH CAJ CONECT CAJ 3 OAD CAI OAL CONECT OAK 2 CAG HOAK CONECT OAL 2 CAJ HOAL CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAK 1 OAK CONECT HOAL 1 OAL END HET D54 20 HETSYN D54 5-keto-4-deoxy-D-Galacturonate HETNAM D54 4-deoxy-L-threo-hex-5-ulosuronic acid FORMUL D54 C6 H8 O6 RESIDUE D55 55 CONECT C3 4 C2 O8 H3C1 H3C2 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C5 4 C6 O3 H5C1 H5C2 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C9 3 C8 C11 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C31 O3 CONECT C31 3 C7 C12 H31 CONECT C12 3 C31 N13 C11 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT C28 3 C20 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT O3 2 C5 C7 CONECT C30 3 C16 C28 H30 CONECT O8 2 C3 C11 CONECT C11 3 C9 C12 O8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H9 1 C9 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET D55 55 HETNAM D55 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbe HETNAM 2 D55 nzamide FORMUL D55 C21 H28 N2 O4 RESIDUE D56 63 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C7 3 N1 C8 C31 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL C11 CONECT CL 1 C9 CONECT C11 3 C9 C12 O12 CONECT C12 3 C11 N13 C31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C10 4 C13 H101 H102 H103 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT C28 3 C20 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C16 C28 H30 CONECT C31 3 C7 C12 H31 CONECT O12 2 C11 C13 CONECT C13 4 C10 O12 H131 H132 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET D56 63 HETNAM D56 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-yl HETNAM 2 D56 phenyl)-3,5-dimethylbenzamide FORMUL D56 C24 H32 Cl1 N3 O3 RESIDUE D5C 53 CONECT FBE 1 CBD CONECT CBD 4 FBE FBF FBG CBB CONECT FBF 1 CBD CONECT FBG 1 CBD CONECT CBB 3 CBD CBC CBA CONECT CBC 3 CBB CAX H1 CONECT CBA 3 CBB CAZ H2 CONECT CAZ 3 CBA CAY H3 CONECT CAY 3 CAZ CAX H4 CONECT CAX 3 CBC CAY CAU CONECT CAU 3 CAX CAV CAT CONECT CAV 3 CAU CAW H5 CONECT CAW 3 CAV CAR H6 CONECT CAT 3 CAU CAS H7 CONECT CAS 3 CAT CAR H8 CONECT CAR 3 CAW CAS CAP CONECT CAP 3 CAR OAQ NAO CONECT OAQ 1 CAP CONECT NAO 3 CAP CAN H9 CONECT CAN 4 NAO CAL H10 H11 CONECT CAL 4 CAN CAK H12 H13 CONECT CAK 4 CAL NAM CAJ H14 CONECT NAM 3 CAK H15 H16 CONECT CAJ 4 CAK CAD H18 H19 CONECT CAD 3 CAJ CAE CAC CONECT CAE 3 CAD FAG CAF CONECT FAG 1 CAE CONECT CAF 3 CAE CAA H20 CONECT CAA 3 CAF FAH CAB CONECT FAH 1 CAA CONECT CAB 3 CAA FAI CAC CONECT FAI 1 CAB CONECT CAC 3 CAD CAB H21 CONECT H1 1 CBC CONECT H2 1 CBA CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAV CONECT H6 1 CAW CONECT H7 1 CAT CONECT H8 1 CAS CONECT H9 1 NAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAK CONECT H15 1 NAM CONECT H16 1 NAM CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAF CONECT H21 1 CAC END HET D5C 53 HETNAM D5C N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(tri HETNAM 2 D5C fluoromethyl)biphenyl-4-carboxamide FORMUL D5C C24 H20 F6 N2 O1 RESIDUE D5G 49 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAK CAL NAP CONECT NAP 3 CAV CAU HAP CONECT CAU 3 NAP SAG N CONECT SAG 1 CAU CONECT N 3 CAU CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ HAQ CONECT CAZ 4 NAQ CAX CAN HAZ CONECT CAX 4 CAZ OAF HAX1 HAX2 CONECT OAF 2 CAX CAM CONECT CAN 4 CAZ CAM HAN1 HAN2 CONECT CAM 4 OAF CAN OAE HAM CONECT OAE 2 CAM HAE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAP 1 NAP CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HAQ 1 NAQ CONECT HAZ 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAE 1 OAE END HET D5G 49 HETSYN D5G SNJ-1715 HETNAM D5G (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO HETNAM 2 D5G -2-HYDROXY-3-FURANYL)PENTANAMIDE FORMUL D5G C17 H25 N3 O3 S1 RESIDUE D5I 43 CONECT O1 1 C2 CONECT C2 3 O1 C3 N13 CONECT C3 4 C2 C4 C11 C8 CONECT C4 4 C3 C5 H1 H2 CONECT C5 4 C4 C12 C6 H3 CONECT C12 4 C5 C10 H4 H5 CONECT C10 4 C12 C11 C9 H6 CONECT C11 4 C3 C10 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C9 C8 H11 CONECT C9 4 C10 C7 H12 H13 CONECT C8 4 C3 C7 H14 H15 CONECT N13 3 C2 N14 H16 CONECT N14 3 N13 C15 H17 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H20 CONECT C22 3 C17 C21 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 N13 CONECT H17 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 END HET D5I 43 HETNAM D5I N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide FORMUL D5I C17 H21 N3 O2 RESIDUE D5M 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P END HET D5M 36 HETNAM D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL D5M C10 H14 N5 O6 P1 RESIDUE D5X 25 CONECT O3P 2 P H1 CONECT P 4 O3P O2P O1P O5 CONECT O2P 1 P CONECT O1P 2 P H2 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H3 H4 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 O3' C2 CONECT O3 2 C3 H7 CONECT O3' 2 C3 H8 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 H9 H10 H11 CONECT H1 1 O3P CONECT H2 1 O1P CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 O3 CONECT H8 1 O3' CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 END HET D5X 25 HETNAM D5X (2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate FORMUL D5X C5 H11 O8 P1 RESIDUE D61 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C4 C9 H10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 O20 C36 H19 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 C32 CONECT C31 3 C26 C30 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 H35 CONECT C36 4 C19 O37 C42 H36 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 3 C38 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 H41 CONECT C42 3 C36 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 H44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 O41 CONECT H44 1 O44 END HET D61 85 HETNAM D61 (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)penty HETNAM 2 D61 l]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutano HETNAM 3 D61 ic acid FORMUL D61 C36 H41 N1 O7 RESIDUE D63 44 CONECT NAA 3 CAR HNAA HNAB CONECT NAB 2 CAR HNAC CONECT NAC 3 CAS HNAD HNAE CONECT OAD 1 CAS CONECT CAE 3 CAG CAT HAE CONECT CAF 3 CAH CAT HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM CAZ HAN CONECT CAO 3 CAU CBA HAO CONECT NAP 3 CAY CAZ HNAP CONECT NAQ 2 CAY CBA CONECT CAR 3 NAA NAB CAU CONECT CAS 3 NAC OAD CAT CONECT CAT 3 CAE CAF CAS CONECT CAU 3 CAM CAO CAR CONECT CAV 3 CAG CAH CAW CONECT CAW 3 CAI CAJ CAV CONECT CAX 3 CAK CAL CAY CONECT CAY 3 NAP NAQ CAX CONECT CAZ 3 CAN NAP CBA CONECT CBA 3 CAO NAQ CAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAC CONECT HNAE 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP END HET D63 44 HETNAM D63 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-car HETNAM 2 D63 boxamide FORMUL D63 C21 H17 N5 O1 RESIDUE D64 33 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H7N1 H7N2 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 CAP CONECT C13 3 C2 C12 H13 CONECT N14 3 C5 H141 H142 CONECT C26 3 C27 C25 H26 CONECT C27 3 C26 C22 CAC CONECT C22 3 C27 C23 H22 CONECT C23 3 C22 CAP H23 CONECT CAP 3 C12 C23 C25 CONECT C25 3 C26 CAP H25 CONECT CAC 4 C27 HAC1 HAC2 HAC3 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H7N1 1 N7 CONECT H7N2 1 N7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET D64 33 HETNAM D64 6-(4-methylphenyl)quinazoline-2,4-diamine FORMUL D64 C15 H14 N4 RESIDUE D66 50 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C7 HN1 HN1A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C17 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C9 CONECT C4 3 C3 C5 H4 CONECT O4 1 C15 CONECT C5 3 C4 C6 C16 CONECT O5 2 C15 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N1 C6 C8 H7 CONECT C8 4 O2 C7 C9 H8 CONECT C9 3 N2 O3 C8 CONECT C10 4 N2 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 3 O4 O5 C10 CONECT C16 3 C5 C17 H16 CONECT C17 3 C2 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET D66 50 HETSYN D66 Bestatin-derivative 7c HETNAM D66 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoy HETNAM 2 D66 l]-L-leucine FORMUL D66 C17 H26 N2 O5 RESIDUE D67 37 CONECT C1 3 C2 C6 H1 CONECT F1 1 C16 CONECT N1 3 C2 C7 HN1 CONECT C2 3 C1 N1 C3 CONECT F2 1 C16 CONECT N2 3 N3 C7 C11 CONECT C3 3 C2 C4 H3 CONECT F3 1 C16 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H4 CONECT F4 1 C13 CONECT N4 2 C11 C12 CONECT C5 3 C4 C6 C16 CONECT F5 1 C13 CONECT N5 2 C9 C11 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 N5 C8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT C11 3 N2 N4 N5 CONECT C12 3 N3 N4 C13 CONECT C13 4 F4 F5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C16 4 F1 F2 F3 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET D67 37 HETNAM D67 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)ph HETNAM 2 D67 enyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine FORMUL D67 C15 H12 F5 N5 RESIDUE D6G 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET D6G 28 HETSYN D6G 2-deoxy-alpha-D-glucopyranose 6-phosphate HETNAM D6G 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose FORMUL D6G C6 H13 O8 P1 RESIDUE D6M 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C12 CONECT N03 3 C02 C04 H03 CONECT C04 4 N03 C05 C09 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 O08 OXT CONECT O08 1 C07 CONECT C09 3 C04 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H11 CONECT C12 4 C02 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT OXT 2 C07 HX0 CONECT H03 1 N03 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HX0 1 OXT CONECT H11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET D6M 66 HETNAM D6M N-hexadecanoyl-L-glutamic acid FORMUL D6M C21 H39 N1 O5 RESIDUE D6P 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 C7 H6 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT C7 3 C6 P H7 CONECT P 4 C7 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H7 1 C7 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET D6P 30 HETSYN D6P 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE HETNAM D6P (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID FORMUL D6P C7 H15 O7 P1 RESIDUE D71 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 N13 N4 CONECT C5 3 C6 N4 H5 CONECT C6 3 C1 C5 H6 CONECT C14 3 N13 O52 N15 CONECT O56 1 N54 CONECT N54 3 O56 O58 C40 CONECT O58 1 N54 CONECT C40 3 N54 C39 C41 CONECT C39 3 C40 C22 H39 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C22 H43 CONECT C22 3 C39 C43 N13 CONECT N13 3 C3 C14 C22 CONECT N4 2 C3 C5 CONECT O52 1 C14 CONECT N15 3 C14 C16 C24 CONECT C16 3 C2 N15 O50 CONECT O50 1 C16 CONECT C24 4 N15 C26 H24 H24A CONECT C26 3 C24 C32 C28 CONECT C32 3 C26 C31 H32 CONECT C31 3 C32 N30 H31 CONECT N30 2 C31 C29 CONECT C29 3 N30 C28 H29 CONECT C28 3 C26 C29 H28 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H28 1 C28 END HET D71 41 HETNAM D71 1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]py HETNAM 2 D71 rimidine-2,4(1H,3H)-dione FORMUL D71 C19 H13 N5 O4 RESIDUE D72 37 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 CL24 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 CL8 CONECT C5 3 C2 C4 O9 CONECT C6 3 C2 C3 O10 CONECT C7 3 C3 C11 H7 CONECT CL8 1 C4 CONECT O9 2 C5 C17 CONECT O10 2 C6 C13 CONECT C11 3 C7 C12 C13 CONECT C12 3 C11 O15 O16 CONECT C13 4 O10 C11 C14 H13 CONECT C14 4 C13 F21 F22 F23 CONECT O15 2 C12 H131 CONECT O16 1 C12 CONECT C17 4 O9 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT F21 1 C14 CONECT F22 1 C14 CONECT F23 1 C14 CONECT CL24 1 C2 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H131 1 O15 END HET D72 37 HETNAM D72 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethy HETNAM 2 D72 l)-2H-chromene-3-carboxylic acid FORMUL D72 C15 H13 Cl2 F3 O4 RESIDUE D76 59 CONECT CZ7 4 NZ2 HZ71 HZ72 HZ73 CONECT NZ2 3 CZ7 CZ3 CZ4 CONECT CZ3 4 NZ2 CZ2 HZ31 HZ32 CONECT CZ4 4 NZ2 CZ5 HZ41 HZ42 CONECT CZ5 4 CZ4 CZ6 HZ51 HZ52 CONECT CZ6 3 CZ5 CZ2 NZ1 CONECT CZ2 3 CZ3 CZ6 SZ1 CONECT NZ1 2 CZ6 CZ1 CONECT CZ1 3 NZ1 SZ1 CC1 CONECT SZ1 2 CZ2 CZ1 CONECT CC1 3 CZ1 OC1 NP2 CONECT OC1 1 CC1 CONECT NP2 3 CC1 CP3 CP2 CONECT CP3 4 NP2 CP4 HP31 HP32 CONECT CP4 4 CP3 NP1 HP41 HP42 CONECT CP2 4 NP2 CC2 CP1 HP2 CONECT CC2 3 CP2 OC2 NC2 CONECT OC2 1 CC2 CONECT NC2 3 CC2 HC21 HC22 CONECT CP1 4 CP2 NP1 HP11 HP12 CONECT NP1 3 CP4 CP1 S1 CONECT S1 4 NP1 O1 O2 CN1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT CN1 3 S1 CN2 C10 CONECT CN2 3 CN1 CN3 HN2 CONECT CN3 3 CN2 CN4 HN3 CONECT CN4 3 CN3 CN5 CN9 CONECT CN5 3 CN4 CN6 HN5 CONECT CN9 3 CN4 C10 CN8 CONECT C10 3 CN1 CN9 H10 CONECT CN8 3 CN9 CN7 HN8 CONECT CN7 3 CN8 CN6 HN7 CONECT CN6 3 CN5 CN7 CL1 CONECT CL1 1 CN6 CONECT HZ71 1 CZ7 CONECT HZ72 1 CZ7 CONECT HZ73 1 CZ7 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HZ41 1 CZ4 CONECT HZ42 1 CZ4 CONECT HZ51 1 CZ5 CONECT HZ52 1 CZ5 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP2 1 CP2 CONECT HC21 1 NC2 CONECT HC22 1 NC2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HN2 1 CN2 CONECT HN3 1 CN3 CONECT HN5 1 CN5 CONECT H10 1 C10 CONECT HN8 1 CN8 CONECT HN7 1 CN7 END HET D76 59 HETSYN D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2- HETSYN 2 D76 YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONY HETSYN 3 D76 L)PIPERAZINE HETNAM D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5 HETNAM 2 D76 ,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONY HETNAM 3 D76 L]PIPERAZINE-2-CARBOXAMIDE FORMUL D76 C23 H24 Cl1 N5 O4 S2 RESIDUE D78 82 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 H18 H18A H18B CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H32 H32A CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H25 H25A CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 4 C41 F1 F2 F3 CONECT F1 1 C46 CONECT F2 1 C46 CONECT F3 1 C46 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 END HET D78 82 HETSYN D78 (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl HETSYN 2 D78 )sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(tri HETSYN 3 D78 fluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide HETNAM D78 (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl HETNAM 2 D78 ](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3 HETNAM 3 D78 -[3-(trifluoromethyl)phenyl]-5-oxazolidinecarboxamide FORMUL D78 C32 H36 F3 N3 O7 S1 RESIDUE D7A 45 CONECT CAB 4 OAR H1 H2 H3 CONECT OAR 2 CAB CAX CONECT CAX 3 OAR CAM CAW CONECT CAM 3 CAX CAT H4 CONECT CAW 3 CAX OAQ CAL CONECT OAQ 2 CAW CAA CONECT CAA 4 OAQ H5 H6 H7 CONECT CAL 3 CAW CAG H8 CONECT CAG 3 CAL CAT H9 CONECT CAT 3 CAM CAG CAO CONECT CAO 4 CAT CAN H10 H11 CONECT CAN 4 CAO NAP H12 H13 CONECT NAP 3 CAN CAS H14 CONECT CAS 3 NAP OAD CAU CONECT OAD 1 CAS CONECT CAU 3 CAS CAI CAH CONECT CAI 3 CAU CAK H15 CONECT CAK 3 CAI CAV H16 CONECT CAH 3 CAU CAJ H17 CONECT CAJ 3 CAH CAV H18 CONECT CAV 3 CAK CAJ SAY CONECT SAY 4 CAV OAE OAF NAC CONECT OAE 1 SAY CONECT OAF 1 SAY CONECT NAC 3 SAY H19 H20 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAL CONECT H9 1 CAG CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAP CONECT H15 1 CAI CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAJ CONECT H19 1 NAC CONECT H20 1 NAC END HET D7A 45 HETNAM D7A N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide FORMUL D7A C17 H20 N2 O5 S1 RESIDUE D7G 72 CONECT O1 1 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C3 C4 H51 H52 CONECT C6 4 C1 N2 C19 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 N3 C15 H8 CONECT N3 3 C8 C9 HN3 CONECT C9 3 N3 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 C12 CONECT C12 4 O6 C13 H121 H122 CONECT C13 4 C12 O7 H131 H132 CONECT O7 2 C13 C14 CONECT C14 4 O7 H141 H142 H143 CONECT C15 4 C8 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C6 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET D7G 72 HETSYN D7G SNJ-1945 HETNAM D7G ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXO HETNAM 2 D7G PROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-ME HETNAM 3 D7G THOXY-3-OXAPENTYL ESTER FORMUL D7G C25 H37 N3 O7 RESIDUE D7K 67 CONECT PA 4 O1A O2A O3A O01 CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O1B 2 PB HO1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT O3A 2 PA PB CONECT O01 2 PA C01 CONECT C01 4 O01 C05 H01 H01A CONECT C05 4 C01 C04 H05 H05A CONECT C04 3 C05 C03 S1 CONECT C03 3 C04 CM4 N3 CONECT CM4 4 C03 HM4 HM4A HM4B CONECT S1 2 C04 C02 CONECT C02 3 S1 N3 C7 CONECT N3 3 C03 C02 C7, CONECT C7, 4 N3 C5, H7, H7,A CONECT C5, 3 C7, C6, C4, CONECT C6, 3 C5, N1, H6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, HN4, HN4A CONECT N3, 2 C4, C2, CONECT C2, 3 N3, N1, CM2 CONECT N1, 2 C6, C2, CONECT CM2 4 C2, HM2 HM2A HM2B CONECT O12 1 P8 CONECT P8 4 O12 O11 O9 C7 CONECT O11 2 P8 HO11 CONECT O9 2 P8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C7 4 C02 P8 O7 C2 CONECT O7 2 C7 HO7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B xxCONECT HO3B 1 O3B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 CONECT H7, 1 C7, CONECT H7,A 1 C7, CONECT H6, 1 C6, CONECT HN4, 1 N4, CONECT HN4A 1 N4, CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 xxCONECT HO11 1 O11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET D7K 67 HETNAM D7K 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydro HETNAM 2 D7K xy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[ HETNAM 3 D7K (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 4 D7K -1,3-thiazol-3-ium FORMUL D7K C20 H28 N4 O11 P3 S1 1+ RESIDUE D7P 51 CONECT N1' 3 C H1'1 H1'2 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 3 CB' CD1 CD2 CONECT CD1 3 CG' CE1 HD1 CONECT CE1 3 CD1 CZ' HE1 CONECT CZ' 3 CE1 CE2 HZ' CONECT CE2 3 CZ' CD2 HE2 CONECT CD2 3 CG' CE2 HD2 CONECT N 3 C' CA HN CONECT CA 4 N C CB HA CONECT C 3 N1' CA O CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1A HD2A CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ NO HH1 CONECT NH2 2 CZ HH2 CONECT NO 3 NH1 O2 O3 CONECT O2 2 NO HO2 CONECT O3 2 NO HO3 CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ' 1 CZ' CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET D7P 51 HETSYN D7P D-PHENYLALANINE-D-NITROARGININE AMIDE HETNAM D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)MET HETNAM 2 D7P HYL]-D-ORNITHINAMIDE FORMUL D7P C15 H25 N7 O4 RESIDUE D7S 72 CONECT O3 2 C27 H1 CONECT C27 3 O3 O2 C25 CONECT O2 1 C27 CONECT C25 4 C27 C26 C24 H2 CONECT C26 4 C25 H3 H4 H5 CONECT C24 4 C25 C23 H6 H7 CONECT C23 4 C24 C22 H8 H9 CONECT C22 4 C23 C20 H10 H11 CONECT C20 4 C22 C21 C17 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C17 4 C20 C16 C13 H16 CONECT C16 4 C17 C15 H17 H18 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C8 C13 H21 CONECT C8 3 C14 C7 C9 CONECT C7 3 C8 C6 H22 CONECT C6 4 C7 C5 H23 H24 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H25 H26 H27 CONECT C12 4 C13 C11 H28 H29 CONECT C11 4 C12 C9 H30 H31 CONECT C9 4 C8 C11 C10 H32 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H33 H34 CONECT C19 4 C10 H35 H36 H37 CONECT C5 4 C6 C10 C4 H38 CONECT C4 4 C5 C3 H39 H40 CONECT C3 3 C4 O1 C2 CONECT O1 1 C3 CONECT C2 4 C1 C3 H41 H42 CONECT H1 1 O3 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C26 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C14 CONECT H22 1 C7 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C9 CONECT H33 1 C1 CONECT H34 1 C1 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C5 CONECT H39 1 C4 CONECT H40 1 C4 CONECT H41 1 C2 CONECT H42 1 C2 END HET D7S 72 HETSYN D7S (25S)-delta7-dafachronic acid HETNAM D7S (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic aci HETNAM 2 D7S d FORMUL D7S C27 H42 O3 RESIDUE D7V 42 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C3 CONECT O1 2 C13 C14 CONECT C2 4 N1 H2 H2A H2B CONECT C3 4 N1 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 4 O1 C12 H13 H13A CONECT C14 3 O1 C15 C16 CONECT C15 3 C6 C14 C19 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET D7V 42 HETNAM D7V (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl HETNAM 2 D7V propan-1-amine FORMUL D7V C19 H21 N1 O1 RESIDUE D83 46 CONECT NAA 2 CAR HNAA CONECT NAB 3 CAS HNAB HNAC CONECT NAC 3 CAR HNAD HNAE CONECT NAD 2 CAS HNAF CONECT CAE 3 CAG CAT HAE CONECT CAF 3 CAH CAT HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM CAZ HAN CONECT CAO 3 CAU CBA HAO CONECT CAP 3 CAY CAZ HAP CONECT NAQ 3 CAY CBA HNAQ CONECT CAR 3 NAA NAC CAT CONECT CAS 3 NAB NAD CAU CONECT CAT 3 CAE CAF CAR CONECT CAU 3 CAM CAO CAS CONECT CAV 3 CAG CAH CAW CONECT CAW 3 CAI CAJ CAV CONECT CAX 3 CAK CAL CAY CONECT CAY 3 CAP NAQ CAX CONECT CAZ 3 CAN CAP CBA CONECT CBA 3 CAO NAQ CAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAB CONECT HNAC 1 NAB CONECT HNAD 1 NAC CONECT HNAE 1 NAC CONECT HNAF 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET D83 46 HETNAM D83 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximi HETNAM 2 D83 damide FORMUL D83 C22 H19 N5 RESIDUE D88 65 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT O02 2 CAX C01 CONECT CAC 4 CAM NBH HAC1 HAC2 CONECT NAD 1 CAG CONECT CL1 1 CAY CONECT CL2 1 CAI CONECT CAG 2 NAD CBA CONECT CAH 3 NAT CBA HAH CONECT CAI 3 CL2 CAY CAZ CONECT CAJ 3 CAX CBB HAJ CONECT CAK 3 CBD CBF HAK CONECT CAL 3 CBC CBG HAL CONECT CAM 4 CAC CAN HAM1 HAM2 CONECT CAN 4 CAM OAW HAN1 HAN2 CONECT CAO 4 NBI HAO1 HAO2 HAO3 CONECT CAP 4 CAR NBH HAP1 HAP2 CONECT CAQ 4 CAS NBH HAQ1 HAQ2 CONECT CAR 4 CAP NBI HAR1 HAR2 CONECT CAS 4 CAQ NBI HAS1 HAS2 CONECT NAT 2 CAH CBF CONECT NAU 3 CBB CBE HAU CONECT OAV 2 CAA CBC CONECT OAW 2 CAN CBD CONECT CAX 3 O02 CAJ CAY CONECT CAY 3 CL1 CAI CAX CONECT CAZ 3 CAI CBB HAZ CONECT CBA 3 CAG CAH CBE CONECT CBB 3 CAJ NAU CAZ CONECT CBC 3 CAL OAV CBD CONECT CBD 3 CAK OAW CBC CONECT CBE 3 NAU CBA CBG CONECT CBF 3 CAK NAT CBG CONECT CBG 3 CAL CBE CBF CONECT NBH 3 CAC CAP CAQ CONECT NBI 3 CAO CAR CAS CONECT C01 4 O02 H011 H012 H013 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAZ 1 CAZ CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 NAU END HET D88 65 HETNAM D88 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3- HETNAM 2 D88 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril HETNAM 3 D88 e FORMUL D88 C26 H29 Cl2 N5 O3 RESIDUE D8G 37 CONECT OAC 1 CAQ CONECT CAQ 3 OAC CAU NAW CONECT CAU 3 CAQ NAV CAR CONECT NAV 3 CAU CAB CAS CONECT CAB 4 NAV HAB HABA HABB CONECT CAS 3 NAV CAJ CAT CONECT CAJ 3 CAS CAN HAJ CONECT CAN 3 CAJ CAA SAM CONECT CAA 4 CAN HAA HAAA HAAB CONECT SAM 2 CAN CAT CONECT CAT 3 CAS SAM CAR CONECT CAR 3 CAU CAT CAI CONECT CAI 3 CAR NAL HAI CONECT NAL 2 CAI NAW CONECT NAW 3 CAQ NAL CAK CONECT CAK 4 NAW CAP HAK HAKA CONECT CAP 3 CAK CAH CAO CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAP CAG FAD CONECT FAD 1 CAO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAJ 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG END HET D8G 37 HETNAM D8G 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2 HETNAM 2 D8G ',3':4,5]pyrrolo[2,3-d]pyridazin-5-one FORMUL D8G C17 H14 F1 N3 O1 S1 RESIDUE D8I 31 CONECT CAA 4 OAM H1 H2 H3 CONECT OAM 2 CAA CAO CONECT CAO 3 OAM CAH CAG CONECT CAH 3 CAO CAN H4 CONECT CAG 3 CAO CAE H5 CONECT CAE 3 CAG CAF H6 CONECT CAF 3 CAE CAN H7 CONECT CAN 3 CAH CAF CAJ CONECT CAJ 4 CAN NAL H8 H9 CONECT NAL 3 CAJ CAI H10 CONECT CAI 4 NAL CAK H12 H13 CONECT CAK 4 CAI SAP H14 H15 CONECT SAP 4 CAK OAD OAC OAB CONECT OAD 1 SAP CONECT OAC 1 SAP CONECT OAB 2 SAP H11 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 NAL CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAK CONECT H11 1 OAB END HET D8I 31 HETNAM D8I 2-[(3-methoxybenzyl)amino]ethanesulfonic acid FORMUL D8I C10 H15 N1 O4 S1 RESIDUE D8T 21 CONECT OAA 1 CAD CONECT OAB 2 CAF HOAB CONECT OAC 2 CAG HOAC CONECT CAD 3 OAA CAE OAJ CONECT CAE 4 CAD CAF OAK HAE CONECT CAF 4 OAB CAE CAG HAF CONECT CAG 4 OAC CAF CAH HAG CONECT CAH 4 CAG OAI HAH HAHA CONECT OAI 2 CAH HOAI CONECT OAJ 2 CAD HOAJ CONECT OAK 2 CAE HOAK CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAK 1 OAK END HET D8T 21 HETNAM D8T D-arabinonic acid FORMUL D8T C5 H10 O6 RESIDUE D8U 1 END HET D8U 1 HETNAM D8U deuterium(1+) FORMUL D8U 1+ RESIDUE D8W 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT S1 4 C6 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 HN1 CONECT C7 3 N1 S2 N2 CONECT S2 2 C7 C8 CONECT N2 2 C7 N3 CONECT N3 2 N2 C8 CONECT C8 3 S2 N3 S3 CONECT S3 4 C8 O3 O4 N4 CONECT O3 1 S3 CONECT O4 1 S3 CONECT N4 3 S3 HN4 HN4A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET D8W 27 HETNAM D8W 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami HETNAM 2 D8W de FORMUL D8W C8 H8 N4 O4 S3 RESIDUE D8X 34 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5 CONECT O1P 2 P H1 CONECT O2P 2 P H2 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H3 H4 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 O3' C2 CONECT O3 2 C3 H7 CONECT O3' 2 C3 H8 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 C1' H9 H10 CONECT C1' 4 C1 C2' C22 H11 CONECT C2' 4 C1' H12 H13 H14 CONECT C22 4 C1' H15 H16 H17 CONECT H1 1 O1P CONECT H2 1 O2P CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 O3 CONECT H8 1 O3' CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C2' CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET D8X 34 HETNAM D8X (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen p HETNAM 2 D8X hosphate FORMUL D8X C8 H17 O8 P1 RESIDUE D8Y 29 CONECT C1 3 N1 C5 H1 CONECT N1 2 C1 C2 CONECT CL1 1 C12 CONECT C2 3 N1 N2 C3 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 4 C3 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 C8 C12 H13 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET D8Y 29 HETNAM D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine FORMUL D8Y C13 H13 Cl1 N2 RESIDUE D90 52 CONECT C1 3 N1 C2 C3 CONECT N1 3 C1 C5 HN1 CONECT O1 1 C2 CONECT CL1 1 C9 CONECT C2 3 C1 O1 NP1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 N1 C4 C7 CONECT C6 3 C4 C9 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL1 C6 C8 CONECT C10 3 C11 C13 H10 CONECT C11 3 C10 CP2 H11 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 CP1 H15 CONECT CC1 3 OC1 NP2 CZ1 CONECT OC1 1 CC1 CONECT CP1 3 C15 NP1 CP2 CONECT NP1 3 C2 CP1 HNP1 CONECT CP2 3 C11 CP1 NP2 CONECT NP2 3 CC1 CP2 HNP2 CONECT CZ1 3 CC1 NZ1 SZ1 CONECT NZ1 2 CZ1 CZ6 CONECT SZ1 2 CZ1 CZ2 CONECT CZ2 3 SZ1 CZ3 CZ6 CONECT NZ2 3 CZ3 CZ4 CZ7 CONECT CZ3 4 CZ2 NZ2 HZ3 HZ3A CONECT CZ4 4 NZ2 CZ5 HZ4 HZ4A CONECT CZ5 4 CZ4 CZ6 HZ5 HZ5A CONECT CZ6 3 NZ1 CZ2 CZ5 CONECT CZ7 4 NZ2 HZ7 HZ7A HZ7B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HNP1 1 NP1 CONECT HNP2 1 NP2 CONECT HZ3 1 CZ3 CONECT HZ3A 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ4A 1 CZ4 CONECT HZ5 1 CZ5 CONECT HZ5A 1 CZ5 CONECT HZ7 1 CZ7 CONECT HZ7A 1 CZ7 CONECT HZ7B 1 CZ7 END HET D90 52 HETNAM D90 N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5 HETNAM 2 D90 -methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine- HETNAM 3 D90 2-carboxamide FORMUL D90 C23 H20 Cl1 N5 O2 S1 RESIDUE D91 64 CONECT C18 4 C19 N17 C7 H18 CONECT C19 4 C18 N12 H191 H192 CONECT N17 3 C18 C16 C20 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N12 H151 H152 CONECT N12 3 C19 C15 S11 CONECT S11 4 N12 O13 O14 C8 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C8 3 S11 C9 N7 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL C1 CONECT CL 1 C6 CONECT C3 3 C4 N7 C2 CONECT N7 3 C8 C3 HN7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C20 3 N17 O22 C21 CONECT O22 1 C20 CONECT C21 3 C20 N23 N27 CONECT N23 2 C21 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 N27 H26 CONECT N27 2 C21 C26 CONECT C28 3 C25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C7 4 C18 C10 H71 H72 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D91 64 HETSYN D91 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[ HETSYN 2 D91 [5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE HETNAM D91 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-Y HETNAM 2 D91 L)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE FORMUL D91 C26 H27 Cl1 N6 O3 S1 RESIDUE D92 58 CONECT CL1 1 C16 CONECT C16 3 CL1 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 N11 C13 CONECT N11 3 C12 C10 HN11 CONECT C15 3 C16 C13 H15 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H14 CONECT C10 3 N11 C14 C9 CONECT C9 3 C10 O19 N7 CONECT O19 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 4 N7 C6 C2 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C1 C3 N8 H2 CONECT N8 3 C2 C20 HN8 CONECT C20 3 N8 O31 C21 CONECT O31 1 C20 CONECT C21 3 C20 S25 N22 CONECT S25 2 C21 C24 CONECT C24 3 S25 C26 C23 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C30 C28 CONECT C30 4 N27 H301 H302 H303 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C23 H291 H292 CONECT C23 3 C24 C29 N22 CONECT N22 2 C21 C23 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET D92 58 HETSYN D92 (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL HETSYN 2 D92 -4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL HETSYN 3 D92 ]-1,2-CYCLOHEXANEDIAMINE HETNAM D92 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX HETNAM 2 D92 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE- HETNAM 3 D92 2-CARBOXAMIDE FORMUL D92 C23 H26 Cl1 N5 O2 S1 RESIDUE D93 58 CONECT CL1 1 C16 CONECT C16 3 CL1 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 N11 C13 CONECT N11 3 C12 C10 HN11 CONECT C15 3 C16 C13 H15 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H14 CONECT C10 3 N11 C14 C9 CONECT C9 3 C10 O19 N7 CONECT O19 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 4 N7 C6 C2 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C1 C3 N8 H2 CONECT N8 3 C2 C20 HN8 CONECT C20 3 N8 O31 C21 CONECT O31 1 C20 CONECT C21 3 C20 S25 N22 CONECT S25 2 C21 C24 CONECT C24 3 S25 C26 C23 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C30 C28 CONECT C30 4 N27 H301 H302 H303 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C23 H291 H292 CONECT C23 3 C24 C29 N22 CONECT N22 2 C21 C23 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET D93 58 HETSYN D93 TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4 HETSYN 2 D93 ,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]- HETSYN 3 D93 1,2-CYCLOHEXANEDIAMINE HETNAM D93 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX HETNAM 2 D93 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE- HETNAM 3 D93 2-CARBOXAMIDE FORMUL D93 C23 H26 Cl1 N5 O2 S1 RESIDUE D94 68 CONECT N5 3 C3 HN5 HN5A CONECT C3 3 N5 C4 N1 CONECT C4 3 C3 N2 C6 CONECT N2 3 C4 C2 C5 CONECT C2 3 N2 C1 H2 CONECT C1 3 C2 N1 H1 CONECT N1 2 C3 C1 CONECT C5 3 N2 C22 N3 CONECT C22 4 C5 C23 C25 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N6 C25 H24 CONECT N6 3 C24 C26 C29 CONECT C26 4 N6 C27 H26 H26A CONECT C27 4 C26 N7 H27 H27A CONECT N7 3 C27 C30 C28 CONECT C30 4 N7 H30 H30A H30B CONECT C28 4 N7 C29 H28 H28A CONECT C29 4 N6 C28 H29 H29A CONECT C25 4 C22 C24 H25 H25A CONECT N3 2 C5 C6 CONECT C6 3 C4 N3 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C12 H8 CONECT C12 3 C8 C11 N4 CONECT C11 3 C12 C9 C15 CONECT C9 3 C11 C10 H9 CONECT C10 3 C7 C9 H10 CONECT N4 2 C12 C13 CONECT C13 3 N4 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 C13 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET D94 68 HETNAM D94 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-pheny HETNAM 2 D94 lquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine FORMUL D94 C30 H31 N7 RESIDUE D98 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 OAE CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C25 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N14 N17 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 N17 C18 CONECT N17 2 C13 C16 CONECT C18 3 C16 C21 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 N24 N23 CONECT N24 3 C22 H241 H242 CONECT N23 2 C22 H23 CONECT C25 3 C6 N26 N27 CONECT N26 2 C25 H26 CONECT N27 3 C25 H271 H272 CONECT OAE 2 C2 HAE CONECT H1 1 C1 CONECT HAE 1 OAE CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 N14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H26 1 N26 CONECT H271 1 N27 CONECT H272 1 N27 END HET D98 46 HETNAM D98 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMI HETNAM 2 D98 DAZOLE-5-CARBOXIMIDAMIDE FORMUL D98 C21 H18 N6 O1 RESIDUE D99 71 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 C14 C24 CONECT O1 2 C7 HO1 CONECT CL1 1 C9 CONECT C2 3 C1 C3 H2 CONECT N2 3 C17 C18 C22 CONECT O2 1 C14 CONECT CL2 1 C4 CONECT C3 3 C2 C4 H3 CONECT O3 1 C17 CONECT C4 3 CL2 C3 C5 CONECT O4 1 C23 CONECT C5 3 C4 C6 H5 CONECT O5 2 C23 HO5 CONECT C6 3 C1 C5 C7 CONECT C7 4 O1 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 CL1 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N1 O2 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 N2 O3 C16 CONECT C18 4 N2 C19 H18 H18A CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N2 C21 H22 H22A CONECT C23 3 O4 O5 C19 CONECT C24 4 N1 C25 H24 H24A CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO5 1 O5 END HET D99 71 HETNAM D99 (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)me HETNAM 2 D99 thyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}pi HETNAM 3 D99 peridine-3-carboxylic acid FORMUL D99 C28 H34 Cl2 N2 O5 RESIDUE D9A 73 CONECT C1 3 C2 C7 C11 CONECT CL1 1 C10 CONECT C2 3 C1 N3 C8 CONECT N3 3 C2 C4 C23 CONECT C4 3 N3 C5 O22 CONECT C5 4 C4 O6 C28 H5 CONECT O6 2 C5 C7 CONECT C7 4 C1 O6 C12 H7 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C1 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O18 CONECT C17 3 C12 C16 O20 CONECT O18 2 C16 C19 CONECT C19 4 O18 H19 H19A H19B CONECT O20 2 C17 C21 CONECT C21 4 O20 H21 H21A H21B CONECT O22 1 C4 CONECT C23 4 N3 C24 H23 H23A CONECT C24 4 C23 C25 C26 C27 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C5 C29 H28 H28A CONECT C29 3 C28 N30 O36 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C32 C38 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 C32 O34 O35 CONECT O34 2 C33 H34 CONECT O35 1 C33 CONECT O36 1 C29 CONECT C38 3 C31 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 O34 CONECT H40 1 O40 END HET D9A 73 HETNAM D9A N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim HETNAM 2 D9A ethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin- HETNAM 3 D9A 3-yl]acetyl}-L-aspartic acid FORMUL D9A C28 H33 Cl1 N2 O9 RESIDUE D9G 52 CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 4 CAN CAS CAA CAP CONECT CAS 4 NAO HAS1 HAS2 HAS3 CONECT CAA 4 NAO HAA1 HAA2 HAA3 CONECT CAP 4 NAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP OAB OAR CONECT OAB 1 CAQ CONECT OAR 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP END HET D9G 52 HETNAM D9G N-DODECYL-N,N-DIMETHYLGLYCINATE FORMUL D9G C16 H33 N1 O2 RESIDUE D9H 35 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N14 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 C15 HN11 CONECT N12 2 C10 C13 CONECT C13 3 N12 CL13 N14 CONECT CL13 1 C13 CONECT N14 2 C8 C13 CONECT C15 4 N11 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 HO17 CONECT HN1 1 N1 CONECT HN11 1 N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN7 1 N7 CONECT HO17 1 O17 CONECT HN1A 1 N1 END HET D9H 35 HETNAM D9H 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2- HETNAM 2 D9H yl}amino)benzenesulfonamide FORMUL D9H C11 H13 Cl1 N6 O3 S1 RESIDUE D9Z 22 CONECT O2 1 S1 CONECT S1 4 O2 O1 N3 C8 CONECT O1 1 S1 CONECT N3 3 S1 HN3 HN3A CONECT C8 3 S1 S2 N2 CONECT S2 2 C8 C7 CONECT N2 2 C8 N1 CONECT N1 2 N2 C7 CONECT C7 3 S2 N1 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT CL1 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET D9Z 22 HETNAM D9Z 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide FORMUL D9Z C8 H6 Cl1 N3 O2 S2 RESIDUE DA 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET DA 36 HETNAM DA 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL DA C10 H14 N5 O6 P1 RESIDUE DA1 15 CONECT N1 2 C7 C4 CONECT C7 3 N1 N2 C2 CONECT N2 3 C7 HN21 HN22 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 N3 C4 CONECT N3 3 C5 HN31 HN32 CONECT C4 3 N1 C5 H4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 END HET DA1 15 HETNAM DA1 PYRIDINE-2,5-DIAMINE FORMUL DA1 C5 H7 N3 RESIDUE DA2 32 CONECT C1 4 NH1 HC11 HC12 HC13 CONECT C2 4 NH1 HC21 HC22 HC23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HNH2 CONECT NH1 3 C1 C2 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HXT 1 OXT END HET DA2 32 HETSYN DA2 ADMA HETNAM DA2 NG,NG-DIMETHYL-L-ARGININE FORMUL DA2 C8 H18 N4 O2 RESIDUE DA3 24 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 N2 C4 CONECT O4 1 C7 CONECT N2 2 O3 C6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 O3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 N2 C5 C7 CONECT C7 3 O4 C6 O5 CONECT O5 2 C7 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 END HET DA3 24 HETNAM DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPAN HETNAM 2 DA3 OIC ACID FORMUL DA3 C7 H10 N2 O5 RESIDUE DA4 19 CONECT N1 3 S2 HN1 HN1A CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 2 C7 C12 CONECT C12 2 C11 H12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET DA4 19 HETNAM DA4 3-ethynylbenzenesulfonamide FORMUL DA4 C8 H7 N1 O2 S1 RESIDUE DA5 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 BR CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 4 C9 HN91 HN92 HN93 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT BR 1 C5 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H10 1 N10 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DA5 45 HETSYN DA5 5BR20686 HETNAM DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX HETNAM 2 DA5 AMIDE FORMUL DA5 C18 H21 Br1 N4 O1 2+ RESIDUE DA6 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 BR CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 4 C9 HN91 HN92 HN93 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT BR 1 C6 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H10 1 N10 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DA6 45 HETSYN DA6 6BR20686 HETNAM DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX HETNAM 2 DA6 AMIDE FORMUL DA6 C18 H21 Br1 N4 O1 2+ RESIDUE DA7 43 CONECT C8 3 C7 C13 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 F C14 CONECT F 1 C5 CONECT N10 2 C14 C12 CONECT C4 3 C3 C12 C15 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C11 H1 CONECT C13 3 C8 C14 C9 CONECT C14 3 C5 N10 C13 CONECT C12 3 N10 C4 C11 CONECT C11 3 C1 C12 C9 CONECT C9 3 C13 C11 N9 CONECT N9 3 C9 HN91 HN92 CONECT C15 3 C4 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 C21 CONECT C20 4 N19 H201 H202 H203 CONECT C21 4 N19 H211 H212 H213 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET DA7 43 HETNAM DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-C HETNAM 2 DA7 ARBOXAMIDE FORMUL DA7 C18 H19 F1 N4 O1 RESIDUE DA8 67 CONECT C16 4 C15 H16 C19 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 O1 H11 H11A CONECT O1 2 C11 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 C1F CONECT C1F 4 O2 O5F C2F H1F CONECT O5F 2 C1F C5F CONECT C5F 4 O5F C6F C4F H5F CONECT C6F 4 C5F H6F H6FA H6FB CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F HO4F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3F CONECT C2F 4 C1F C3F O2F H2F CONECT O2F 2 C2F HO2F CONECT H16 1 C16 CONECT C19 4 C16 H34 C20 H35 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H1F 1 C1F CONECT H5F 1 C5F CONECT H6F 1 C6F CONECT H6FA 1 C6F CONECT H6FB 1 C6F CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H34 1 C19 CONECT C20 4 C19 H36 H37 H38 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 END HET DA8 67 HETSYN DA8 Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3 HETNAM DA8 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-be HETNAM 2 DA8 ta-D-xylo-hexopyranoside FORMUL DA8 C20 H38 O9 RESIDUE DA9 18 CONECT N1 2 N2 N10 CONECT N2 2 N1 C3 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 S9 H8 H8A CONECT S9 2 C8 HS9 CONECT N10 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HS9 1 S9 END HET DA9 18 HETNAM DA9 2-azido-N-(2-sulfanylethyl)ethanamide FORMUL DA9 C4 H8 N4 O1 S1 RESIDUE DAA 39 CONECT CA 4 C CB HCA1 HCA2 CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HI2 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD CZ HCE1 HCE2 CONECT CZ 4 CE CH N1 HCZ CONECT CH 4 CZ CS N2 HCH CONECT CS 4 CH HCS1 HCS2 HCS3 CONECT N1 3 CZ CN1 HN1 CONECT CN1 3 N1 O11 O12 CONECT O11 2 CN1 AL CONECT O12 1 CN1 CONECT N2 3 CH HN21 HN22 CONECT AL 4 O11 F1 F2 F3 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HI2 1 OI2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCZ 1 CZ CONECT HCH 1 CH CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DAA 39 HETNAM DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUO HETNAM 2 DAA RIDE FORMUL DAA C10 H19 Al1 F3 N2 O4 1- RESIDUE DAB 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB ND HG2 HG3 CONECT ND 3 CG HD1 HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 ND CONECT HD2 1 ND CONECT HXT 1 OXT END HET DAB 18 HETNAM DAB 2,4-DIAMINOBUTYRIC ACID FORMUL DAB C4 H10 N2 O2 RESIDUE DAC 43 CONECT C1 3 O1 C2 S CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT S 2 C1 C1' CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' N3' H2'1 H2'2 CONECT N3' 3 C2' C4' HN' CONECT C4' 3 N3' O4' C5' CONECT O4' 1 C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN' 1 N3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DAC 43 HETNAM DAC 2-DECENOYL N-ACETYL CYSTEAMINE FORMUL DAC C14 H25 N1 O2 S1 RESIDUE DAD 45 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DAD 45 HETNAM DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL DAD C10 H16 N5 O11 P3 RESIDUE DAE 38 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 xxCONECT HOB2 1 OB2 xxCONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET DAE 38 HETNAM DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFL HETNAM 2 DAE UORIDE FORMUL DAE C8 H10 Be1 F3 N3 O11 P2 1- RESIDUE DAF 39 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 C1H HN4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 H6 H6A CONECT C1H 4 N4 C2H C6H H1H CONECT C2H 4 C1H O2H C3H H2H CONECT O2H 2 C2H HO2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 3 C3H O4H C5H CONECT O4H 1 C4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 3 C5H O7H H7H CONECT O7H 1 C7H CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT HO2H 1 O2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H6H 1 C6H CONECT H7H 1 C7H END HET DAF 39 HETNAM DAF 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo HETNAM 2 DAF cyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranos HETNAM 3 DAF e FORMUL DAF C13 H17 N1 O8 RESIDUE DAG 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 HN41 HN42 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DAG 24 HETNAM DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE FORMUL DAG C6 H13 N1 O4 RESIDUE DAH 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE2 CONECT CZ 3 CE1 CE2 OZ CONECT OE2 2 CE2 HE2 CONECT OZ 2 CZ HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 OE2 CONECT HZ 1 OZ CONECT HXT 1 OXT END HET DAH 25 HETSYN DAH L-DOPA HETNAM DAH 3,4-DIHYDROXYPHENYLALANINE FORMUL DAH C9 H11 N1 O4 RESIDUE DAI 53 CONECT O23 1 C24 CONECT C24 3 O23 C28 N25 CONECT C28 4 C24 C13 C27 H28 CONECT C13 4 C28 C15 C12 H13 CONECT C15 3 C13 C16 C14 CONECT C16 3 C15 C17 C10 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 H14 CONECT C12 3 C13 C11 C6 CONECT C11 3 C12 C9 C10 CONECT C9 3 C11 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C12 C7 H6 CONECT C27 4 C28 C10 C26 H27 CONECT C10 4 C16 C11 C27 C5 CONECT C5 4 C10 O4 H51 H52 CONECT O4 2 C5 HO4 CONECT C26 3 C27 O22 N25 CONECT O22 1 C26 CONECT N25 3 C24 C26 C21 CONECT C21 4 N25 C20 H211 H212 CONECT C20 4 C21 C3 H201 H202 CONECT C3 4 C20 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13A CONECT H28 1 C28 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H27 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET DAI 53 HETSYN DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-A HETSYN 2 DAI ZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE HETNAM DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO HETNAM 2 DAI -4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE FORMUL DAI C24 H25 N1 O3 RESIDUE DAJ 34 CONECT C1 4 C2 C4 H11 H12 CONECT C2 4 C1 N1 C3 H2 CONECT N1 4 C2 HN1 HN2 HN3 CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 C12 CONECT C4 3 C1 N2 C9 CONECT C12 3 N2 C11 C5 CONECT C11 3 C12 C8 C9 CONECT O1 1 C5 CONECT C5 3 C12 O1 C6 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 H131 H132 H133 CONECT C7 3 C6 N3 C8 CONECT N3 3 C7 HN4 HN5 CONECT O2 1 C8 CONECT C8 3 C11 C7 O2 CONECT C9 3 C4 C11 C10 CONECT C10 4 C9 H101 H102 H103 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HN3 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN4 1 N3 CONECT HN5 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DAJ 34 HETNAM DAJ DECARBAMOYL-2,7-DIAMINOMITOSENE FORMUL DAJ C13 H16 N3 O2 1+ RESIDUE DAK 108 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H22A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H81 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1'1 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO21 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CP7 4 CP8 OP3 CP6 HP71 CONECT OP3 2 CP7 HO31 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN21 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN11 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CD1 CONECT CD7 3 CD6 CD8 ND1 CONECT CD6 3 CD7 CD5 HD61 CONECT CD5 3 CD6 CD4 HD51 CONECT CD4 3 CD5 CD9 CD3 CONECT CD9 3 CD4 CD8 HD91 CONECT CD8 3 CD7 CD9 HD81 CONECT ND1 3 CD7 CDA CDB CONECT CDA 4 ND1 HDA1 HDA2 HDA3 CONECT CDB 4 ND1 HDB1 HDB2 HDB3 CONECT CD3 3 CD4 CD2 HD31 CONECT CD2 3 CD3 CD1 HD21 CONECT CD1 3 S CD2 OD1 CONECT OD1 1 CD1 CONECT H22A 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H81 1 C8 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT HO21 1 O2' CONECT H3'1 1 C3' xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HP71 1 CP7 CONECT HO31 1 OP3 CONECT HN21 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN11 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HD61 1 CD6 CONECT HD51 1 CD5 CONECT HD91 1 CD9 CONECT HD81 1 CD8 CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HDA3 1 CDA CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT HDB3 1 CDB CONECT HD31 1 CD3 CONECT HD21 1 CD2 END HET DAK 108 HETNAM DAK 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA FORMUL DAK C32 H47 N8 O17 P3 S1 RESIDUE DAL 13 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET DAL 13 HETNAM DAL D-ALANINE FORMUL DAL C3 H7 N1 O2 RESIDUE DAM 14 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET DAM 14 HETNAM DAM N-METHYL-ALPHA-BETA-DEHYDROALANINE FORMUL DAM C4 H7 N1 O2 RESIDUE DAN 37 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET DAN 37 HETNAM DAN 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FORMUL DAN C11 H17 N1 O8 RESIDUE DAO 38 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DAO 38 HETNAM DAO LAURIC ACID FORMUL DAO C12 H24 O2 RESIDUE DAP 36 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 C1' CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C6 N2 N3 CONECT N2 2 C10 HN2 CONECT N3 3 C10 HN31 HN32 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C11 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 3 C4' N4 N5 CONECT N4 2 C11 HN4 CONECT N5 3 C11 HN51 HN52 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET DAP 36 HETNAM DAP 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE FORMUL DAP C16 H15 N5 RESIDUE DAQ 41 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 C1 CA3 HNA1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT CA3 4 NA3 CA2 HA31 HA32 xxCONECT HOB2 1 OB2 xxCONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 END HET DAQ 41 HETNAM DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIF HETNAM 2 DAQ LUORIDE FORMUL DAQ C9 H12 Be1 F3 N3 O11 P2 RESIDUE DAR 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET DAR 27 HETNAM DAR D-ARGININE FORMUL DAR C6 H15 N4 O2 1+ RESIDUE DAS 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET DAS 16 HETNAM DAS D-ASPARTIC ACID FORMUL DAS C4 H7 N1 O4 RESIDUE DAT 41 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DAT 41 HETSYN DAT DADP HETNAM DAT 2'-DEOXYADENOSINE-5'-DIPHOSPHATE FORMUL DAT C10 H15 N5 O9 P2 RESIDUE DAU 62 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 HC61 HC62 CONECT C5 4 C6 O5 C4 HC5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 HC4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 HC3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 HC2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 HC1 CONECT O1 2 C1 P2 CONECT P2 4 O1 O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 H4PO CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2PO CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 O4' C2' N11 H1'C CONECT N11 3 C1' C61 C21 CONECT C61 3 N11 C51 H61C CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31N CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT HO6 1 O6 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC1 1 C1 xxCONECT H4PO 1 O4P xxCONECT H2PO 1 O2P CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT H1'C 1 C1' CONECT H61C 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H31N 1 N31 END HET DAU 62 HETNAM DAU 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE FORMUL DAU C16 H26 N2 O16 P2 RESIDUE DAV 20 CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 4 CD HT1 HT2 HT3 CONECT C 3 OT1 OT2 CA CONECT CA 4 CB C HCA1 HCA2 CONECT HOT1 1 OT1 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HT1 1 NE CONECT HT2 1 NE CONECT HT3 1 NE CONECT HCA1 1 CA CONECT HCA2 1 CA END HET DAV 20 HETNAM DAV DELTA-AMINO VALERIC ACID FORMUL DAV C5 H12 N1 O2 1+ RESIDUE DAW 57 CONECT N1 3 S1 HN1 HN1A CONECT N3 2 C16 N4 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 O3 N2 CONECT C8 4 C15 N2 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C8 C16 N5 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 C6 S1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 N3 C15 H16 CONECT N4 2 N3 N5 CONECT N5 3 C15 N4 C17 CONECT C17 4 N5 C18 H17 H17A CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 S2 H21 H21A CONECT C18 3 C17 O4 N6 CONECT O4 1 C18 CONECT N6 3 C18 C19 HN6 CONECT C19 4 C20 N6 H19 H19A CONECT S2 2 C21 HS2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS2 1 S2 END HET DAW 57 HETNAM DAW N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1 HETNAM 2 DAW ,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide FORMUL DAW C21 H24 N6 O4 S2 RESIDUE DAX 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 BR CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 3 C9 H91 H92 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT BR 1 C5 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 4 CD3 CD7 CD8 HD2 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 N9 CONECT H92 1 N9 CONECT H10 1 N10 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD2 1 ND2 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DAX 45 HETNAM DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CAR HETNAM 2 DAX BOXAMIDE FORMUL DAX C18 H21 Br1 N4 O1 2+ RESIDUE DAY 72 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C11 HO1 CONECT C2 3 C1 C3 C22 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C28 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 O1 C9 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 C30 H16 CONECT C17 4 C13 C16 C20 O2 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 3 C17 C21 O3 CONECT C21 4 C20 O4 H21 H21A CONECT N1 3 C3 N2 C24 CONECT O2 2 C17 HO2 CONECT O3 1 C20 CONECT O4 2 C21 HO4 CONECT C22 3 C2 N2 H22 CONECT N2 2 N1 C22 CONECT C23 3 C24 C25 H23 CONECT C24 3 N1 C23 C27 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C29 H26 CONECT C27 3 C24 C29 H27 CONECT C29 3 C26 C27 H29 CONECT C28 4 C6 H28 H28A H28B CONECT C30 4 C16 H30 H30A H30B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H1A 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET DAY 72 HETSYN DAY Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dim HETSYN 2 DAY ethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-2 HETSYN 3 DAY 0-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11 HETSYN 4 DAY ,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alp HETSYN 5 DAY ha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TR HETSYN 6 DAY IOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO HETNAM DAY 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2, HETNAM 2 DAY 5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b HETNAM 3 DAY ,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]inda HETNAM 4 DAY zol-1-yl]-2-hydroxyethanone FORMUL DAY C30 H36 N2 O4 RESIDUE DAZ 7 CONECT ZN 2 N1 N2 CONECT N1 3 ZN H11 H12 CONECT N2 3 ZN H21 H22 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DAZ 7 HETNAM DAZ diaminozinc FORMUL DAZ H4 N2 Zn1 RESIDUE DB0 38 CONECT CAL 3 CAM CAS CAG CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAU HAN CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAL CAT OAR CONECT OAR 2 CAS CAQ CONECT CAQ 3 OAR CAP CAJ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAH HAO CONECT CAH 3 CAO CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAQ CAI CAK CONECT CAK 3 CAJ CAG HAK CONECT CAG 3 CAL CAK CAF CONECT CAF 4 CAG NAB HAF1 HAF2 CONECT NAB 3 CAF CAA CAC CONECT CAA 4 NAB HAA1 HAA2 HAA3 CONECT CAC 4 NAB CAD HAC1 HAC2 CONECT CAD 2 CAC CAE CONECT CAE 2 CAD HAE CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE 1 CAE END HET DB0 38 HETNAM DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YN HETNAM 2 DB0 YLAMINE FORMUL DB0 C19 H17 N1 O1 RESIDUE DB1 18 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O7 1 C19 CONECT N1 3 C19 HN11 HN12 CONECT C1 3 O1 C4 C16 CONECT C4 3 O4 C1 C7 CONECT C7 3 C4 C10 H7 CONECT C10 3 C7 C13 H10 CONECT C13 3 C10 C16 H13 CONECT C16 3 C1 C13 C19 CONECT C19 3 O7 N1 C16 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 END HET DB1 18 HETSYN DB1 TRENCAM-3,2-HOPO HETNAM DB1 2,3-DIHYDROXYBENZAMIDE FORMUL DB1 C7 H7 N1 O3 RESIDUE DB3 137 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT END HET DB3 137 HETNAM DB3 (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy) HETNAM 2 DB3 -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL DB3 C44 H83 N1 O9 RESIDUE DB6 137 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT END HET DB6 137 HETNAM DB6 (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3 HETNAM 2 DB6 ,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL DB6 C44 H83 N1 O9 RESIDUE DB7 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 3 C1 O12 O10 CONECT C8 3 C2 O9 O11 CONECT C13 4 C14 O9 H5 H6 CONECT C14 4 C13 C15 H7 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 C15 H11 H12 H13 CONECT O9 2 C8 C13 CONECT O11 1 C8 CONECT O12 1 C7 CONECT O10 2 C7 C17 CONECT C17 4 O10 C18 H14 H15 CONECT C18 4 C17 C19 H16 H17 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 END HET DB7 42 HETSYN DB7 Dibutyl phthalate HETNAM DB7 dibutyl benzene-1,2-dicarboxylate FORMUL DB7 C16 H22 O4 RESIDUE DB8 65 CONECT CAA 4 OAV HAA HAAA HAAB CONECT O02 2 CAX C01 CONECT CAC 4 CAM NBH HAC HACA CONECT NAD 1 CAG CONECT CL1 1 CAY CONECT CL2 1 CAZ CONECT CAG 2 NAD CBA CONECT CAH 3 NAT CBA HAH CONECT CAI 3 CAY CAZ HAI CONECT CAJ 3 CAX CBB HAJ CONECT CAK 3 CBD CBF HAK CONECT CAL 3 CBC CBG HAL CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM OAW HAN HANA CONECT CAO 4 NBI HAO HAOA HAOB CONECT CAP 4 CAR NBH HAP HAPA CONECT CAQ 4 CAS NBH HAQ HAQA CONECT CAR 4 CAP NBI HAR HARA CONECT CAS 4 CAQ NBI HAS HASA CONECT NAT 2 CAH CBF CONECT NAU 3 CBB CBE HNAU CONECT OAV 2 CAA CBC CONECT OAW 2 CAN CBD CONECT CAX 3 O02 CAJ CAY CONECT CAY 3 CL1 CAI CAX CONECT CAZ 3 CL2 CAI CBB CONECT CBA 3 CAG CAH CBE CONECT CBB 3 CAJ NAU CAZ CONECT CBC 3 CAL OAV CBD CONECT CBD 3 CAK OAW CBC CONECT CBE 3 NAU CBA CBG CONECT CBF 3 CAK NAT CBG CONECT CBG 3 CAL CBE CBF CONECT NBH 3 CAC CAP CAQ CONECT NBI 3 CAO CAR CAS CONECT C01 4 O02 H01 H01A H01B CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAU 1 NAU CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 END HET DB8 65 HETSYN DB8 Bosutinib HETNAM DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3- HETNAM 2 DB8 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril HETNAM 3 DB8 e FORMUL DB8 C26 H29 Cl2 N5 O3 RESIDUE DB9 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 H12 CONECT C13 3 C2 N14 N15 CONECT N14 3 C13 H141 H142 CONECT N15 2 C13 HN15 CONECT C16 3 C11 N17 N20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 N20 C21 CONECT N20 2 C16 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C18 C23 H24 CONECT C25 3 C23 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 HN27 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN15 1 N15 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN27 1 N27 END HET DB9 45 HETNAM DB9 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZO HETNAM 2 DB9 LE-6-CARBOXIMIDAMIDE FORMUL DB9 C21 H18 N6 RESIDUE DBA 25 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O1' 2 C2 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HO2 1 O2 END HET DBA 25 HETNAM DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID FORMUL DBA C10 H12 O3 RESIDUE DBB 16 CONECT N 3 CA H H1 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET DBB 16 HETNAM DBB D-ALPHA-AMINOBUTYRIC ACID FORMUL DBB C4 H9 N1 O2 RESIDUE DBC 20 CONECT O4 2 C5 HO4 CONECT C5 4 O4 O3 O2 H5 CONECT O3 2 C5 C3 CONECT O2 2 C5 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 C4 HS4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS4 1 S4 END HET DBC 20 HETNAM DBC (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL FORMUL DBC C5 H10 O3 S2 RESIDUE DBD 45 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 C19 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S7 2 C3 C8 CONECT C8 3 S7 C9 N13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C8 C14 H13 CONECT C14 3 N13 C15 O18 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H17 CONECT O18 1 C14 CONECT C19 4 C2 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 N25 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 S24 C29 CONECT S24 4 C23 N25 O30 O31 CONECT N25 2 C21 S24 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 H29 CONECT O30 1 S24 CONECT O31 1 S24 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H17 1 O17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET DBD 45 HETNAM DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OX HETNAM 2 DBD ALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXY HETNAM 3 DBD LIC ACID FORMUL DBD C18 H14 N2 O9 S2 RESIDUE DBE 26 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C12 H4 CONECT C10 3 C1 C12 H10 CONECT C1 3 C10 C6 H1 CONECT C6 3 C5 C1 O23 CONECT C12 3 C4 C10 C11 CONECT O10 1 C11 CONECT C11 3 C12 O10 C13 CONECT C13 3 C11 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 O24 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H23 1 O23 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H24 1 O24 END HET DBE 26 HETNAM DBE bis(4-hydroxyphenyl)methanone FORMUL DBE C13 H10 O3 RESIDUE DBF 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O 2 C3 C8 CONECT C7 3 C8 C12 C14 CONECT C8 3 O C7 C9 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O1 1 C13 CONECT C13 3 C2 O1 O2 CONECT O2 2 C13 HO2 CONECT O3 2 C14 HO3 CONECT C14 3 C7 O3 O4 CONECT O4 1 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET DBF 27 HETNAM DBF DIBENZOFURAN-4,6-DICARBOXYLIC ACID FORMUL DBF C14 H8 O5 RESIDUE DBG 74 CONECT C22 3 C21 C17 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 C16 CONECT C16 3 C17 O16 C13 CONECT O16 1 C16 CONECT C15 3 N15 C14 C10 CONECT N15 3 C15 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C16 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 N3G CONECT N3G 3 C10 PG HNG3 CONECT PG 4 N3G O1G O2G N3B CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB HOB1 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HNG3 1 N3G xxCONECT HOG1 1 O1G CONECT HNB3 1 N3B xxCONECT HOB1 1 O1B xxCONECT HOA1 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 END HET DBG 74 HETSYN DBG DABP-GPPNHP HETNAM DBG 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHO HETNAM 2 DBG SPHONIC ACID-GUANYLATE ESTER FORMUL DBG C23 H27 N8 O13 P3 RESIDUE DBH 17 CONECT O17 2 C21 HO17 CONECT C21 3 O17 O9 C18 CONECT O9 1 C21 CONECT C18 3 C21 C15 C3 CONECT C15 3 C18 C12 HC15 CONECT C12 3 C15 C9 HC12 CONECT C3 3 C18 O3 C6 CONECT O3 2 C3 HO3 CONECT C6 3 C3 C9 O6 CONECT C9 3 C12 C6 HC9 CONECT O6 2 C6 HO6 CONECT HO17 1 O17 CONECT HC15 1 C15 CONECT HC12 1 C12 CONECT HO3 1 O3 CONECT HC9 1 C9 CONECT HO6 1 O6 END HET DBH 17 HETNAM DBH 2,3-DIHYDROXY-BENZOIC ACID FORMUL DBH C7 H6 O4 RESIDUE DBI 43 CONECT P 4 O1P O2P O3' O3P CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3' 2 P C3' CONECT O5' 2 C5' HO5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C8 C2 CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 H111 H112 H113 CONECT C10 4 C5 H101 H102 H103 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 N3 CONECT N3 2 C9 C2 CONECT C2 3 N1 N3 H2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO21 CONECT C3' 4 O3' C4' C2' H3' CONECT O3P 2 P HO3 xxCONECT HO2 1 O2P CONECT HO5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT HO21 1 O2' CONECT H3' 1 C3' xxCONECT HO3 1 O3P END HET DBI 43 HETSYN DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE HETNAM DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y HETNAM 2 DBI L)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] EST HETNAM 3 DBI ER FORMUL DBI C14 H19 N2 O7 P1 RESIDUE DBJ 22 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H2 H3 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 O5 C9 CONECT O5 2 C4 C5 CONECT C5 4 O5 C7 H4 H5 CONECT C7 4 C5 O8 H6 H7 CONECT O8 2 C7 C9 CONECT C9 3 C4 O8 C10 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C3 C11 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 END HET DBJ 22 HETNAM DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol FORMUL DBJ C9 H10 O3 RESIDUE DBK 96 CONECT C1 4 C2 C5 C10 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C4 3 C3 C5 C26 CONECT O4 1 C21 CONECT C5 3 C1 C4 C6 CONECT O5 2 C6 C12 CONECT C6 4 C5 O5 C7 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 C8 C11 CONECT O7 2 C8 C27 CONECT C8 4 C7 O7 C9 H8 CONECT O8 1 C27 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C10 C32 CONECT C10 4 C1 C9 O9 C31 CONECT O10 1 C32 CONECT C11 4 C7 O11 C12 C34 CONECT O11 2 C11 HO11 CONECT C12 3 O5 C11 O12 CONECT O12 1 C12 CONECT C21 3 O3 O4 C22 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C4 H26 H26A H26B CONECT C27 3 O7 O8 C28 CONECT C28 4 C27 C35 H28 H28A CONECT C31 4 C10 H31 H31A H31B CONECT C32 3 O9 O10 C33 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C11 H34 H34A H34B CONECT C35 4 C28 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 H44 H44A H44B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 END HET DBK 96 HETNAM DBK (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy- HETNAM 2 DBK 3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo HETNAM 3 DBK -2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4- HETNAM 4 DBK yl dodecanoate FORMUL DBK C34 H52 O10 RESIDUE DBM 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C6' C4' H1 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H4 1 O3' END HET DBM 36 HETNAM DBM 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE FORMUL DBM C12 H16 N4 O4 RESIDUE DBN 50 CONECT C27 4 C28 N22 H271 H272 CONECT C28 4 C27 N23 H281 H282 CONECT C29 4 C30 N25 H291 H292 CONECT C30 4 C29 N26 H301 H302 CONECT C1 3 S2 C5 C15 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 N7 N10 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 N10 C14 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C27 C21 H22 CONECT N23 2 C28 C21 CONECT C24 3 C18 N25 N26 CONECT N25 3 C29 C24 H25 CONECT N26 2 C30 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H25 1 N25 END HET DBN 50 HETSYN DBN DB819 HETNAM DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1 HETNAM 2 DBN H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE FORMUL DBN C23 H20 N6 S1 RESIDUE DBO 70 CONECT N1 3 C3 C45 HN1 CONECT C3 4 N1 C5 C31 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 N12 H91 H92 CONECT N12 3 C9 C14 H12 CONECT C14 4 N12 C17 H141 H142 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 C27 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C25 H23 CONECT C25 3 C17 C23 H25 CONECT C27 4 C20 H271 H272 H273 CONECT C31 4 C3 C34 H311 H312 CONECT C34 3 C31 C35 C43 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 C43 H41 CONECT C43 3 C34 C41 H43 CONECT C45 3 N1 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 C62 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C51 C58 CONECT C51 3 C50 C52 O60 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C50 C56 H58 CONECT O60 2 C51 C61 CONECT C61 3 O60 C62 C69 CONECT C62 3 C47 C61 C63 CONECT C63 3 C62 C65 H63 CONECT C65 3 C63 C67 H65 CONECT C67 3 C65 C69 H67 CONECT C69 3 C61 C67 H69 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 END HET DBO 70 HETNAM DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO] HETNAM 2 DBO PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE FORMUL DBO C33 H32 N2 O3 RESIDUE DBP 19 CONECT N 3 CB HN1 HN21 CONECT CB 4 N CG HB11 HB21 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ HC11 CONECT CD2 3 CG CE2 HC21 CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN1 1 N CONECT HN21 1 N CONECT HB11 1 CB CONECT HB21 1 CB CONECT HD11 1 CD1 CONECT HC11 1 CE1 CONECT HC21 1 CD2 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET DBP 19 HETNAM DBP 1,3-DIAMINOBENZYL PHENYLALANINE FORMUL DBP C7 H10 N2 RESIDUE DBQ 29 CONECT O1 1 C5 CONECT C5 3 O1 N2 C4 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 C1 HN1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C8 CONECT C8 3 C7 C3 C9 CONECT C9 3 C8 N4 C10 CONECT N4 2 C9 C11 CONECT C11 3 N4 N5 N3 CONECT N5 3 C11 HN51 HN52 CONECT N3 3 C11 C10 HN3 CONECT C10 3 C9 N3 O2 CONECT O2 1 C10 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN3 1 N3 END HET DBQ 29 HETNAM DBQ DEBROMOHYMENIALDISINE FORMUL DBQ C11 H11 N5 O2 RESIDUE DBR 71 CONECT C1 4 C2 C5 H11A H12A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H31A H32 CONECT C4 4 C2 C9 H41 H42 CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H61 H62 CONECT C7 4 C5 C9 H71 H72 CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C11 CONECT C10 4 C8 C9 H101 H102 CONECT C11 3 C9 N12 O17 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N31 H161 H162 CONECT O17 1 C11 CONECT N31 3 C16 S33 H31 CONECT S33 4 N31 O32 O34 C18 CONECT O32 1 S33 CONECT O34 1 S33 CONECT N28 3 C27 C28 C29 CONECT C18 3 S33 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C18 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N28 C22 C26 CONECT C28 4 N28 H281 H282 H283 CONECT C29 4 N28 H291 H292 H293 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 N31 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET DBR 71 HETNAM DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN HETNAM 2 DBR E-1-SULFONYLAMINO-BUTYL-AMIDE FORMUL DBR C27 H37 N3 O3 S1 RESIDUE DBS 28 CONECT O4 2 C4 HO4 CONECT C4 3 O4 C7 C1 CONECT C7 3 C4 C10 HC7 CONECT C1 3 C4 O1 C16 CONECT O1 2 C1 HO1 CONECT C16 3 C1 C13 C19 CONECT C13 3 C16 C10 HC13 CONECT C10 3 C7 C13 HC10 CONECT C19 3 C16 O7 N1 CONECT O7 1 C19 CONECT N1 3 C19 C22 HN1 CONECT C22 4 N1 C28 C25 HC22 CONECT C28 4 C22 O13 H281 H282 CONECT O13 2 C28 HO13 CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 HO15 CONECT HO4 1 O4 CONECT HC7 1 C7 CONECT HO1 1 O1 CONECT HC13 1 C13 CONECT HC10 1 C10 CONECT HN1 1 N1 CONECT HC22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO13 1 O13 CONECT HO15 1 O15 END HET DBS 28 HETSYN DBS 2,3,-DIHYDROXYBENZOYLSERINE HETNAM DBS 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID FORMUL DBS C10 H11 N1 O6 RESIDUE DBT 36 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C5 C7 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C7A N3 CONECT C7A 3 C4A S1 C7 CONECT S1 2 C7A C2 CONECT C2 3 S1 N3 H2 CONECT N3 2 C4A C2 CONECT C7 3 C6 C7A O7 CONECT O7 1 C7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DBT 36 HETNAM DBT 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE FORMUL DBT C14 H17 N1 O3 S1 RESIDUE DBU 14 CONECT N 3 CA H H2 CONECT CA 3 N CB C CONECT CB 3 CA CG HB CONECT CG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET DBU 14 HETSYN DBU Z-DEHYDROBUTYRINE HETNAM DBU (2Z)-2-AMINOBUT-2-ENOIC ACID FORMUL DBU C4 H7 N1 O2 RESIDUE DBV 79 CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 3 CAA HBA1 HBA2 CONECT OA 1 C1A CONECT CHA 3 C4A C1B HHA1 CONECT CAA 3 C3A CBA HAA1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C4B C1C HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B1 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 2 C1C C4C CONECT C1C 3 CHB NC C2C CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C1 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D CBD HAD1 CONECT CBD 3 CAD HBD1 HBD2 CONECT OD 1 C4D CONECT HNA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HNB 1 NB CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B1 1 O2B CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C1 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD END HET DBV 79 HETNAM DBV 15,16-DIHYDROBILIVERDIN FORMUL DBV C33 H36 N4 O6 RESIDUE DBW 38 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 C7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H6 H6A CONECT C7 4 N3 C13 H7 H7A CONECT C8 3 N3 C11 H8 CONECT C9 3 C4 C13 C14 CONECT C10 4 C5 C15 H10 H10A CONECT C11 3 C5 C8 H11 CONECT C12 3 C6 C15 O16 CONECT C13 3 C7 C9 C17 CONECT C14 3 C9 C18 H14 CONECT C15 3 C10 C12 O19 CONECT O16 2 C12 C20 CONECT C17 3 C13 C21 O22 CONECT C18 3 C14 C21 H18 CONECT O19 2 C15 C20 CONECT C20 4 O16 O19 H20 H20A CONECT C21 3 C17 C18 O23 CONECT O22 2 C17 HO22 CONECT O23 2 C21 HO23 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H10A 1 C10 CONECT H6A 1 C6 CONECT H7A 1 C7 END HET DBW 38 HETNAM DBW 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoqu HETNAM 2 DBW inoline-9,10-diol FORMUL DBW C18 H15 N1 O4 RESIDUE DBX 18 CONECT C1 3 S1 C2 C3 CONECT O1 1 S1 CONECT S1 4 C1 O1 O2 O3 CONECT C2 3 C1 O4 C6 CONECT O2 2 S1 HO2 CONECT C3 3 C1 C5 H3 CONECT O3 1 S1 CONECT C4 3 C5 C6 H4 CONECT O4 2 C2 HO4 CONECT C5 3 C3 C4 O5 CONECT O5 2 C5 HO5 CONECT C6 3 C2 C4 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H6 1 C6 END HET DBX 18 HETNAM DBX 2,5-dihydroxybenzenesulfonic acid FORMUL DBX C6 H6 O5 S1 RESIDUE DBY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ BR1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ BR2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT BR1 1 CE1 CONECT BR2 1 CE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET DBY 24 HETNAM DBY 3,5 DIBROMOTYROSINE FORMUL DBY C9 H9 Br2 N1 O3 RESIDUE DBZ 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB CD2 HNG CONECT CD2 3 NG OD2 C1 CONECT OD2 1 CD2 CONECT C1 3 CD2 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HNG 1 NG CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO 1 O END HET DBZ 27 HETNAM DBZ 3-(BENZOYLAMINO)-L-ALANINE FORMUL DBZ C10 H12 N2 O3 RESIDUE DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DC 34 HETNAM DC 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DC C9 H14 N3 O7 P1 RESIDUE DC0 43 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 C6 H7 CONECT C5 4 C4 H8 H9 H10 CONECT C6 4 C4 H11 H12 H13 CONECT N2 3 C2 C7 H14 CONECT C7 4 N2 C C9 H15 CONECT C 3 C7 O OXT CONECT O 1 C CONECT C9 4 C7 C10 H16 H17 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H18 CONECT C12 3 C10 C14 H19 CONECT C13 3 C11 C15 H20 CONECT C14 3 C12 C15 H21 CONECT C15 3 C13 C14 H22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 N2 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C15 CONECT HXT 1 OXT CONECT H2 1 N END HET DC0 43 HETNAM DC0 N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine FORMUL DC0 C15 H24 N2 O2 RESIDUE DC2 25 CONECT O1 1 C2 CONECT CL1 1 C11 CONECT C2 3 O1 C4 OXT CONECT CL2 1 C12 CONECT C4 4 C2 N C9 H4 CONECT N 3 C4 C6 H2 CONECT C6 3 N O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C4 S10 H9 H9A CONECT S10 2 C9 C11 CONECT C11 4 CL1 S10 C12 H11 CONECT C12 4 CL2 C11 H12 H12A CONECT OXT 2 C2 HOXT CONECT H4 1 C4 CONECT H2 1 N CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HOXT 1 OXT END HET DC2 25 HETNAM DC2 N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine FORMUL DC2 C7 H11 Cl2 N1 O3 S1 RESIDUE DC3 45 CONECT FAG 1 CAE CONECT CAE 3 FAG CAF CAD CONECT CAF 3 CAE CAA H1 CONECT CAA 3 CAF FAH CAB CONECT FAH 1 CAA CONECT CAB 3 CAA FAI CAC CONECT FAI 1 CAB CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAE CAC CAJ CONECT CAJ 4 CAD CAK H3 H4 CONECT CAK 4 CAJ NAM CAL H5 CONECT NAM 3 CAK H6 H7 CONECT CAL 4 CAK CAN H9 H10 CONECT CAN 4 CAL NAO H11 H12 CONECT NAO 3 CAN CAP NAS CONECT CAP 3 NAO CAQ H13 CONECT NAS 2 NAO NAR CONECT NAR 2 NAS CAQ CONECT CAQ 3 CAP NAR CAT CONECT CAT 3 CAQ CAY CAU CONECT CAY 3 CAT CAX H14 CONECT CAX 3 CAY CAZ CAW CONECT CAZ 4 CAX H15 H16 H17 CONECT CAW 3 CAX CAV H18 CONECT CAV 3 CAW CAU H19 CONECT CAU 3 CAT CAV H20 CONECT H1 1 CAF CONECT H2 1 CAC CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAY CONECT H15 1 CAZ CONECT H16 1 CAZ CONECT H17 1 CAZ CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAU END HET DC3 45 HETNAM DC3 (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2, HETNAM 2 DC3 4,5-trifluorophenyl)butan-2-amine FORMUL DC3 C19 H19 F3 N4 RESIDUE DC4 21 CONECT CAH 3 CAN CAJ HAH CONECT CAN 3 CAH CAM CAL CONECT CAM 3 CAN CAF CAK CONECT CAF 3 CAM CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC CAE HAB CONECT CAE 3 CAB CAK HAE CONECT CAK 3 CAM CAE OAI CONECT OAI 2 CAK CAL CONECT CAL 3 CAN OAI CAG CONECT CAG 3 CAL CAD HAG CONECT CAD 3 CAG CAJ HAD CONECT CAJ 3 CAH CAD CL1 CONECT CL1 1 CAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD END HET DC4 21 HETNAM DC4 2-CHLORODIBENZOFURAN FORMUL DC4 C12 H7 Cl1 O1 RESIDUE DC5 22 CONECT CA1 3 CA6 CA2 CB1 CONECT CA6 3 CA1 CA5 HA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 HA2 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CL6 CONECT CL6 1 CB6 CONECT CL1 1 CB2 CONECT HA2 1 CA2 CONECT HA6 1 CA6 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 END HET DC5 22 HETNAM DC5 2,6-DICHLOROBIPHENYL FORMUL DC5 C12 H8 Cl2 RESIDUE DC8 39 CONECT C4 3 C17 C3 O5 CONECT C6 4 C8 O5 C19 H6 CONECT C8 4 C6 C10 C15 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C15 4 C8 C17 C14 H15 CONECT C17 3 C4 C15 C18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 O23 CONECT C24 3 C22 C25 H24 CONECT C1 3 C2 C18 O26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O5 2 C4 C6 CONECT C11 4 C10 F12 F13 C14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT C14 4 C15 C11 H141 H142 CONECT C18 3 C17 C1 H18 CONECT C19 3 C6 C20 C25 CONECT O23 2 C22 HO23 CONECT C25 3 C24 C19 H25 CONECT O26 2 C1 HO26 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT HO23 1 O23 CONECT H25 1 C25 CONECT HO26 1 O26 END HET DC8 39 HETNAM DC8 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A, HETNAM 2 DC8 4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL FORMUL DC8 C18 H16 F2 O3 RESIDUE DCA 83 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P H21 H22 H23 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H23 1 C2P END HET DCA 83 HETNAM DCA DESULFO-COENZYME A FORMUL DCA C21 H36 N7 O16 P3 RESIDUE DCB 58 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A F2A HC2A CONECT C3A 4 C2A C4A O3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A O6A H6A1 HCA2 CONECT O1A 2 C1A C1 CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B HC1B CONECT C2B 4 C1B C3B O2B HC2B CONECT C3B 4 C2B C4B O3B HC3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1 3 O1A C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N6 CONECT N4 3 C4 O41 O42 CONECT N6 3 C6 O61 O62 CONECT O41 1 N4 CONECT O42 1 N4 CONECT O61 1 N6 CONECT O62 1 N6 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT HCA2 1 C6A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT HC1B 1 C1B CONECT HC2B 1 C2B CONECT HC3B 1 C3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT HO6B 1 O6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 END HET DCB 58 HETSYN DCB 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE HETNAM DCB 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE FORMUL DCB C18 H23 F1 N2 O14 RESIDUE DCC 119 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT C10 4 C11 CA9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPA CONECT CPA 4 O7 CPB HPA1 HPA2 CONECT CPB 4 CPA CP8 CP7 CP9 CONECT CP8 4 CPB OP3 CP6 HP8 CONECT CP7 4 CPB HP71 HP72 HP73 CONECT CP9 4 CPB HP91 HP92 HP93 CONECT OP3 2 CP8 HP3 CONECT CP6 3 CP8 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CA1 3 S CA2 OA1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 C10 CA8 HA91 HA92 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HP8 1 CP8 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP73 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 END HET DCC 119 HETNAM DCC DODECYL-COA FORMUL DCC C33 H58 N7 O17 P3 S1 RESIDUE DCD 19 CONECT C5 4 C3 H5C1 H5C2 H5C3 CONECT C3 4 C5 N1 H3C1 H3C2 CONECT N1 3 C3 C1 C2 CONECT C1 3 N1 S2 S1 CONECT S2 1 C1 CONECT S1 2 C1 HS CONECT C2 4 N1 C4 H2C1 H2C2 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT HS 1 S1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET DCD 19 HETNAM DCD DIETHYLCARBAMODITHIOIC ACID FORMUL DCD C5 H11 N1 S2 RESIDUE DCE 8 CONECT CL1 1 C1 CONECT C1 4 CL1 C2 H11 H12 CONECT C2 4 C1 CL2 H21 H22 CONECT CL2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 END HET DCE 8 HETSYN DCE ETHYLENE DICHLORIDE HETNAM DCE 1,2-DICHLOROETHANE FORMUL DCE C2 H4 Cl2 RESIDUE DCF 35 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C10 C1S CONECT C9 3 N1 C10 C8 CONECT C10 3 N3 C9 N4 CONECT N4 2 C10 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C9 C7 O8 H8 CONECT O8 2 C8 HO8 CONECT C2S 4 C3S C1S H2S1 H2S2 CONECT C3S 4 C2S O3S C4S H3S CONECT O3S 2 C3S HO3 CONECT O5S 2 C5S HO5 CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C3S C5S O4S H4S CONECT O4S 2 C4S C1S CONECT C1S 4 N3 C2S O4S H1S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S 1 C3S CONECT HO3 1 O3S CONECT HO5 1 O5S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S END HET DCF 35 HETNAM DCF 2'-DEOXYCOFORMYCIN FORMUL DCF C11 H16 N4 O4 RESIDUE DCG 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DCG 37 HETNAM DCG 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL DCG C10 H14 N5 O7 P1 RESIDUE DCH 63 CONECT CZ 4 NZ1 NZ2 C11 HZ CONECT NZ1 3 CZ HZ11 HZ12 CONECT NZ2 3 CZ HZ21 HZ22 CONECT C11 3 CZ C12 C1A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CA1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C1A H19 CONECT C1A 3 C11 C19 H1A CONECT CA1 4 C15 CA2 HA11 HA12 CONECT CA2 4 CA1 CA3 C21 HA2 CONECT CA3 3 CA2 OA3 OA4 CONECT OA3 1 CA3 CONECT OA4 2 CA3 CA5 CONECT CA5 4 OA4 CA6 HA51 HA52 CONECT CA6 4 CA5 HA61 HA62 HA63 CONECT C21 3 CA2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 OB CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT OB 2 C24 C31 CONECT C31 4 OB C32 C35 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C31 C34 H351 H352 CONECT HZ 1 CZ CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H1A 1 C1A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA63 1 CA6 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET DCH 63 HETNAM DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHY HETNAM 2 DCH L ESTER FORMUL DCH C26 H31 N3 O3 RESIDUE DCI 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD1 HD2 HD3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 END HET DCI 19 HETSYN DCI LEUCINOL HETNAM DCI 2-METHYL-BUTYLAMINE FORMUL DCI C5 H13 N1 RESIDUE DCJ 42 CONECT O4 1 C7 CONECT C7 3 O4 O3 C6 CONECT O3 2 C7 HO3 CONECT C6 3 C7 C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 C1 C3 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 N2 CONECT N2 3 C4 C8 N3 CONECT C8 3 N2 C9 H8 CONECT N3 2 N2 N4 CONECT N4 2 N3 C9 CONECT C9 3 C8 N4 C10 CONECT C10 4 C9 N5 H101 H102 CONECT N5 4 C10 C13 C14 C11 CONECT C13 4 N5 H131 H132 H133 CONECT C14 4 N5 H141 H142 H143 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET DCJ 42 HETSYN DCJ HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE HETNAM DCJ N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL HETNAM 2 DCJ )METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM FORMUL DCJ C14 H18 N5 O5 1+ RESIDUE DCK 27 CONECT C01 4 N02 H01 H01A H01B CONECT N02 4 C01 C03 C04 C05 CONECT C03 4 N02 H03 H03A H03B CONECT C04 4 N02 H04 H04A H04B CONECT C05 4 N02 C06 H05 H05A CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 HO07 CONECT C08 4 C06 C09 H08 H08A CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 HO11 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H04B 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT HO07 1 O07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HO11 1 O11 END HET DCK 27 HETSYN DCK D-carnitine HETNAM DCK (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminiu HETNAM 2 DCK m FORMUL DCK C7 H16 N1 O3 1+ RESIDUE DCL 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET DCL 23 HETSYN DCL LEUCINOL HETNAM DCL 2-AMINO-4-METHYL-PENTAN-1-OL FORMUL DCL C6 H15 N1 O1 RESIDUE DCM 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET DCM 34 HETNAM DCM 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DCM C9 H14 N3 O7 P1 RESIDUE DCN 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT O17 2 C6 H17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 END HET DCN 24 HETNAM DCN DICLOSAN FORMUL DCN C12 H8 Cl2 O2 RESIDUE DCO 17 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 P1 H31 H32 CONECT P1 4 C3 O3 O4 O5 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT C4 3 C2 CL1 CL2 CONECT CL1 1 C4 CONECT CL2 1 C4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 END HET DCO 17 HETNAM DCO 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID FORMUL DCO C4 H5 Cl2 O5 P1 RESIDUE DCP 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET DCP 44 HETNAM DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE FORMUL DCP C9 H16 N3 O13 P3 RESIDUE DCQ 53 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M H3MA H3MB CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M H4MA H4MB CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C1 3 C2 C1M C6 CONECT C1M 4 C1 H1M H1MA H1MB CONECT C6 3 C5 C1 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET DCQ 53 HETSYN DCQ decylubiquinone HETNAM DCQ 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-d HETNAM 2 DCQ ione FORMUL DCQ C19 H30 O4 RESIDUE DCR 62 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET DCR 62 HETNAM DCR icosanoic acid FORMUL DCR C20 H40 O2 RESIDUE DCS 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET DCS 38 HETSYN DCS D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM DCS D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 DCS METHYL]-N,O-CYCLOSERYLAMIDE FORMUL DCS C11 H16 N3 O7 P1 RESIDUE DCT 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET DCT 43 HETNAM DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE FORMUL DCT C9 H16 N3 O12 P3 RESIDUE DCU 80 CONECT C2 4 C3 N23 H21A H22 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 4 C11 C13 C14 C15 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT C15 4 N12 H151 H152 H153 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N36 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 C30 CONECT N23 3 C2 C22 C24 CONECT C24 3 N23 C25 C26 CONECT C25 3 C17 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 N37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C30 3 C22 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C20 H361 H362 CONECT N37 3 C27 H371 H372 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET DCU 80 HETSYN DCU DECIDIUM HETNAM DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHE HETNAM 2 DCU NANTHRIDINIUM FORMUL DCU C32 H44 N4 2+ RESIDUE DCV 34 CONECT C1 3 N1 O1 C5 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT CL1 1 CAG CONECT C2 4 N1 C3 H2 H2A CONECT O2 2 N1 HO2 CONECT CL2 1 CAH CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 PA1 CAC H4 CONECT C5 4 C1 H5 H5A H5B CONECT PA1 4 C4 OP1 OP2 OP3 CONECT CAC 3 C4 CAD CAE CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CL1 CAE CAH CONECT CAH 3 CL2 CAF CAG CONECT OP1 2 PA1 HOP1 CONECT OP2 2 PA1 HOP2 CONECT OP3 1 PA1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 END HET DCV 34 HETNAM DCV [(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)pr HETNAM 2 DCV opyl]phosphonic acid FORMUL DCV C11 H14 Cl2 N1 O5 P1 RESIDUE DCW 40 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT C1 3 N1 O1 N2 CONECT C2 4 N1 C3 C7 H2 CONECT N2 3 C1 C8 HA CONECT C3 4 C2 C4 H31C H32C CONECT C7 4 C2 C6 H71C H72C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C7 C5 H61C H62C CONECT C8 4 N2 C9 C13 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C13 4 C8 C12 H131 H132 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT H1 1 N1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 END HET DCW 40 HETNAM DCW DICYCLOHEXYLUREA FORMUL DCW C13 H24 N2 O1 RESIDUE DCX 41 CONECT C3 4 P1 H31 H32 H33 CONECT O4 1 P1 CONECT C6 4 C7 C4 H61 H62 CONECT C14 4 C13 H141 H142 H143 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C6 C8 H71 H72 CONECT C4 4 C6 P1 H41 H42 CONECT P1 4 C3 O4 C4 C2 CONECT C2 4 P1 H21 H22 H23 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DCX 41 HETSYN DCX DIMETHYLDECYLPHOSPHINE OXIDE HETNAM DCX DECYL(DIMETHYL)PHOSPHINE OXIDE FORMUL DCX C12 H27 O1 P1 RESIDUE DCY 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET DCY 14 HETNAM DCY D-CYSTEINE FORMUL DCY C3 H7 N1 O2 S1 RESIDUE DCZ 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO51 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO51 1 O5' END HET DCZ 29 HETNAM DCZ 2'-DEOXYCYTIDINE FORMUL DCZ C9 H13 N3 O4 RESIDUE DD1 52 CONECT F58 1 C1 CONECT C1 3 F58 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C13 CONECT C13 4 C2 N15 H13 H13A CONECT N15 3 C13 C21 C17 CONECT C21 4 N15 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 C28 H19 CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 N15 C18 H17 H17A CONECT C28 4 C19 O30 H28 H28A CONECT O30 2 C28 C32 CONECT C32 3 O30 C38 C34 CONECT C38 3 C32 C45 C37 CONECT C45 3 C38 N54 N46 CONECT N54 3 C45 HN54 HN5A CONECT N46 2 C45 C47 CONECT C47 3 N46 N56 N48 CONECT N56 3 C47 HN56 HN5B CONECT N48 2 C47 C37 CONECT C37 3 C38 N48 C36 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C32 C35 H34 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN54 1 N54 CONECT HN5A 1 N54 CONECT HN56 1 N56 CONECT HN5B 1 N56 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 END HET DD1 52 HETNAM DD1 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazolin HETNAM 2 DD1 e-2,4-diamine FORMUL DD1 C21 H24 F1 N5 O1 RESIDUE DD2 52 CONECT C1 3 C2 C6 CL8 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT C9 4 C2 N10 H9 H9A CONECT C11 4 N10 C12 H11 H11A CONECT C14 4 C15 C13 H14 H14A CONECT C15 4 C14 N10 H15 H15A CONECT O17 2 C18 C16 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N27 CONECT C24 3 C23 N29 N25 CONECT C26 3 N25 N28 N27 CONECT CL8 1 C1 CONECT CL7 1 C6 CONECT N10 3 C9 C11 C15 CONECT C13 4 C14 C12 C16 H13 CONECT C12 4 C11 C13 H12 H12A CONECT C16 4 O17 C13 H16 H16A CONECT C23 3 C18 C22 C24 CONECT N29 3 C24 HN29 HN2A CONECT N25 2 C24 C26 CONECT N28 3 C26 HN28 HN2B CONECT N27 2 C22 C26 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT HN28 1 N28 CONECT HN2B 1 N28 END HET DD2 52 HETNAM DD2 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinaz HETNAM 2 DD2 oline-2,4-diamine FORMUL DD2 C21 H23 Cl2 N5 O1 RESIDUE DD3 37 CONECT C14 3 C12 C15 C19 CONECT C13 4 C12 H13 H13A H13B CONECT C12 4 C14 C13 O11 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT N3 2 C4 C2 CONECT C10 3 C5 C9 O11 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C5 3 C10 C4 C6 CONECT C4 3 N3 C5 N22 CONECT C19 3 C14 C18 H19 CONECT C9 3 C10 C8 H9 CONECT CL2 1 C16 CONECT C18 3 C17 C19 H18 CONECT O11 2 C12 C10 CONECT C6 3 C7 C5 N1 CONECT N1 2 C6 C2 CONECT N22 3 C4 HN22 HN2A CONECT C2 3 N3 N1 N21 CONECT N21 3 C2 HN21 HN2B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN21 1 N21 CONECT HN2B 1 N21 END HET DD3 37 HETNAM DD3 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamin HETNAM 2 DD3 e FORMUL DD3 C16 H15 Cl1 N4 O1 RESIDUE DD9 29 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET DD9 29 HETNAM DD9 nonane FORMUL DD9 C9 H20 RESIDUE DDA 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DDA 22 HETSYN DDA 2,6-DIDEOXY-BETA-D-MANNOSE HETNAM DDA 2,6-DIDEOXY-BETA-D-GLUCOSE FORMUL DDA C6 H12 O4 RESIDUE DDB 25 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT C1 4 O5 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C3M C4 CONECT O3 2 C3 HO3 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET DDB 25 HETSYN DDB 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE HETNAM DDB 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE FORMUL DDB C7 H14 O4 RESIDUE DDC 30 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O3 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT O2 2 C1 HO2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O3 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET DDC 30 HETSYN DDC 5,4'-DIDEOXYFLAVANONE HETNAM DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE FORMUL DDC C15 H12 O3 RESIDUE DDD 39 CONECT O31 2 C3 HO31 CONECT C3 3 O31 O32 CA4 CONECT O32 1 C3 CONECT CA4 4 C3 CB2 N3 HA4 CONECT CB2 4 CA4 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 HG21 HG22 CONECT CD1 3 CG2 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA3 CA2 CONECT CA3 4 N2 N3 HA31 HA32 CONECT N3 3 CA4 CA3 CD2 CONECT CD2 4 N3 SD HD21 HD22 CONECT SD 2 CD2 CB1 CONECT CB1 4 SD CA2 HB11 HB12 CONECT CA2 4 N2 CB1 C2 HA2 CONECT C2 3 CA2 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 CA1 HN1 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT HO31 1 O31 CONECT HA4 1 CA4 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA2 1 CA2 CONECT HN1 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HO11 1 O11 END HET DDD 39 HETNAM DDD (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THI HETNAM 2 DDD A-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID FORMUL DDD C12 H17 N3 O6 S1 RESIDUE DDE 45 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 CAT CONECT NE2 3 CD2 CE1 HE2 CONECT NAD 3 CBI HAD1 HAD2 CONECT CBI 3 NAD OAG CBW CONECT OAG 1 CBI CONECT CBW 4 CBI NCB CAU HBW CONECT NCB 4 CBW CAB CAC CAA CONECT CAB 4 NCB HAB1 HAB2 HAB3 CONECT CAC 4 NCB HAC1 HAC2 HAC3 CONECT CAA 4 NCB HAA1 HAA2 HAA3 CONECT CAU 4 CBW CAT HAU3 HAU2 CONECT CAT 4 CE1 CAU HAT2 HAT3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HBW 1 CBW CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU3 1 CAU CONECT HAU2 1 CAU CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HXT 1 OXT END HET DDE 45 HETSYN DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROP HETSYN 2 DDE YL)HISTIDINE HETNAM DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CAR HETNAM 2 DDE BAMOYL-PROPYL}-TRIMETHYL-AMMONIUM FORMUL DDE C13 H24 N5 O3 1+ RESIDUE DDF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 4 C4A C6 H51 H52 CONECT C6 4 C5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 H101 H102 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DDF 57 HETNAM DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID FORMUL DDF C21 H25 N5 O6 RESIDUE DDG 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DDG 36 HETNAM DDG 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL DDG C10 H14 N5 O6 P1 RESIDUE DDH 77 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OCB CBB CONECT OCB 2 CAB HOCB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C OCC CBC CONECT OCC 1 CAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HOCB 1 OCB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET DDH 77 HETSYN DDH DIACETYLDEUTEROHEME HETNAM DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2 HETNAM 2 DDH ,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON FORMUL DDH C34 H32 Fe1 N4 O6 RESIDUE DDI 70 CONECT N 3 C27 HN1 HN2 CONECT C27 4 N C28 C26 H27 CONECT C28 4 C27 O4 C29 H28 CONECT O4 2 C28 HO4 CONECT C29 4 C28 O5 C30 H29 CONECT O5 2 C29 HO5 CONECT C30 4 C29 C31 O7 H30 CONECT C31 4 C30 O6 H31A H31B CONECT O6 2 C31 HO6 CONECT O7 2 C30 C26 CONECT C26 4 C27 O7 O3 H26 CONECT O3 2 C26 C25 CONECT C25 4 O3 C24 C9 H25 CONECT C24 4 C25 C12 H24A H24B CONECT C12 4 C24 C11 C13 H12 CONECT C11 4 C12 C23 C9 H11 CONECT C23 3 C11 C22 C14 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C23 C15 C13 CONECT C13 3 C12 C14 O2 CONECT O2 1 C13 CONECT C9 4 C25 C11 C10 C8 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 3 C9 C7 O1 CONECT O1 1 C8 CONECT HN1 1 N CONECT HN2 1 N CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO4 1 O4 CONECT H29 1 C29 CONECT HO5 1 O5 CONECT H30 1 C30 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO6 1 O6 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET DDI 70 HETNAM DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTH HETNAM 2 DDI ALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANO HETNAM 3 DDI SYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR) HETNAM 4 DDI -(9CI) FORMUL DDI C31 H31 N1 O7 RESIDUE DDJ 34 CONECT NAA 3 CAG HNAA HNAB CONECT OAB 2 CAK CAP CONECT OAC 2 CAF CAQ CONECT CAD 3 CAK CAL HAD CONECT CAE 3 CAF CAH HAE CONECT CAF 3 OAC CAE CAG CONECT CAG 3 NAA CAF CAJ CONECT CAH 3 CAE CAI CAL CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAG CAI HAJ CONECT CAK 3 OAB CAD CAM CONECT CAL 3 CAD CAH CAO CONECT CAM 3 CAK CAN NAR CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAL CAN HAO CONECT CAP 4 OAB HAP HAPA HAPB CONECT CAQ 4 OAC HAQ HAQA HAQB CONECT NAR 3 CAM HNAR HNAC CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HNAR 1 NAR CONECT HNAC 1 NAR END HET DDJ 34 HETSYN DDJ o-Dianisidine HETNAM DDJ 3,3'-dimethoxybiphenyl-4,4'-diamine FORMUL DDJ C14 H16 N2 O2 RESIDUE DDK 29 CONECT OAB 1 CAK CONECT CAK 3 OAB OAC CAL CONECT OAC 2 CAK H1 CONECT CAL 4 CAK CAF CAJ H2 CONECT CAF 4 CAL SED H3 H4 CONECT SED 2 CAF H5 CONECT CAJ 4 CAL CAI H6 H7 CONECT CAI 4 CAJ CAH H8 H9 CONECT CAH 4 CAI CAG H10 H11 CONECT CAG 4 CAH CAE H12 H13 CONECT CAE 4 CAG NAA H14 H15 CONECT NAA 3 CAE H16 H17 CONECT H1 1 OAC CONECT H2 1 CAL CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 SED CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAE CONECT H15 1 CAE CONECT H16 1 NAA CONECT H17 1 NAA END HET DDK 29 HETNAM DDK (2R)-7-amino-2-(selanylmethyl)heptanoic acid FORMUL DDK C8 H17 N1 O2 Se1 RESIDUE DDL 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DDL 22 HETSYN DDL 2,6-DIDEOXY-BETA-D-TALOSE HETNAM DDL 2,6-DIDEOXY-BETA-D-GALACTOSE FORMUL DDL C6 H12 O4 RESIDUE DDM 24 CONECT C2 4 C3 C1 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C1 4 C2 N5 HC11 HC12 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 N5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N5 3 C1 C5 HN5 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HO6 1 O6 END HET DDM 24 HETSYN DDM 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL HETNAM DDM 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL FORMUL DDM C6 H13 N1 O4 RESIDUE DDN 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P H1P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT H1P 1 OP1 xxCONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DDN 35 HETSYN DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYR HETSYN 2 DDN IMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN HETSYN 3 DDN PHOSPHATE HETNAM DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DDN C9 H15 N2 O8 P1 RESIDUE DDO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD OZ HE1 HE2 CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HOZ 1 OZ CONECT HXT 1 OXT END HET DDO 23 HETNAM DDO 6-HYDROXY-D-NORLEUCINE FORMUL DDO C6 H13 N1 O3 RESIDUE DDP 16 CONECT C5 3 N7 C4 C6 CONECT N7 3 C5 H71 H72 CONECT C4 3 C5 N3 O9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 H61 CONECT O9 2 C4 H91 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H61 1 O6 CONECT H91 1 O9 END HET DDP 16 HETNAM DDP 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE FORMUL DDP C4 H6 N4 O2 RESIDUE DDQ 41 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 1 N1 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DDQ 41 HETNAM DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE FORMUL DDQ C12 H27 N1 O1 RESIDUE DDR 72 CONECT O21 1 C21 CONECT C21 3 O21 C22 O52 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O52 2 C21 C52 CONECT C52 4 O52 C53 C51 H52 CONECT C53 4 C52 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C51 4 C52 O51 H511 H512 CONECT O51 2 C51 C1 CONECT C1 3 O51 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52A CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DDR 72 HETSYN DDR 1,2-DIDECANOYL-SN-GLYCEROL HETNAM DDR (2S)-3-hydroxypropane-1,2-diyl didecanoate FORMUL DDR C23 H44 O5 RESIDUE DDS 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 1 PG CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' C4' H3' H3'A CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G xxCONECT HO3G 1 O3G END HET DDS 45 HETNAM DDS 2',3'-dideoxyadenosine triphosphate FORMUL DDS C10 H16 N5 O11 P3 RESIDUE DDT 78 CONECT C1 3 C2 C8A N1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C4A HC4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 S CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C8A HC8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 N1 HC91 HC92 HC93 CONECT C10 4 N1 H101 H102 H103 CONECT N1 3 C1 C9 C10 CONECT C11 4 C12 C13 N HC11 CONECT C12 3 C11 OC1 OC2 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 O CONECT C18 3 C17 C19 HC18 CONECT C19 3 C14 C18 HC19 CONECT S 4 C5 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 C11 S H CONECT OC1 1 C12 CONECT OC2 2 C12 HXT CONECT O 2 C17 S' CONECT S' 4 O O1' O2' C5' CONECT O1' 1 S' CONECT O2' 1 S' CONECT C1' 3 C2' C8X N1' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C4X H4'1 CONECT C4X 3 C4' C5' C8X CONECT C5' 3 S' C4X C6' CONECT C6' 3 C5' C7' H6'1 CONECT C7' 3 C6' C8' H7'1 CONECT C8' 3 C7' C8X H8'1 CONECT C8X 3 C1' C4X C8' CONECT C9' 4 N1' H9'1 H9'2 H9'3 CONECT CA' 4 N1' HB1 HB2 HB3 CONECT N1' 3 C1' C9' CA' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT H 1 N CONECT HXT 1 OC2 CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H7'1 1 C7' CONECT H8'1 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HB1 1 CA' CONECT HB2 1 CA' CONECT HB3 1 CA' END HET DDT 78 HETNAM DDT N,O-DIDANSYL-L-TYROSINE FORMUL DDT C33 H33 N3 O7 S2 RESIDUE DDU 27 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DDU 27 HETNAM DDU 2'-5'DIDEOXYURIDINE FORMUL DDU C9 H12 N2 O4 RESIDUE DDW 29 CONECT C2 4 C3 N1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT N1 3 C2 H11 H12 CONECT C7 4 C6 C10 C8 H14 CONECT C10 3 C7 O12 O11 CONECT O12 2 C10 H15 CONECT O11 1 C10 CONECT C8 4 C7 S9 H16 H17 CONECT S9 2 C8 H18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H14 1 C7 CONECT H15 1 O12 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 S9 END HET DDW 29 HETNAM DDW (2R)-7-amino-2-(sulfanylmethyl)heptanoic acid FORMUL DDW C8 H17 N1 O2 S1 RESIDUE DDX 21 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' O1' H1' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT O1' 2 C1' HO1' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO1' 1 O1' END HET DDX 21 HETNAM DDX 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL DDX C5 H9 O6 P1 RESIDUE DDY 38 CONECT C4 3 C5 N4 N3 CONECT PB 4 O3B O1B O2B O3A CONECT PA 4 O3A O1A O2A O5' CONECT C2 3 O2 N1 N3 CONECT C5 3 C4 C6 H5 CONECT O2 1 C2 CONECT O3B 1 PB CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C2 C1' C6 CONECT C6 3 C5 N1 H6 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT H5 1 C5 xxCONECT H1B 1 O1B xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DDY 38 HETSYN DDY DDCDP HETNAM DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE FORMUL DDY C9 H15 N3 O9 P2 RESIDUE DDZ 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OG1 2 CB HG1 CONECT OG2 2 CB HG2 CONECT CB 4 CA OG1 OG2 HB CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG1 1 OG1 CONECT HG2 1 OG2 END HET DDZ 15 HETSYN DDZ 3-HYDROXY-L-SERINE HETNAM DDZ 3,3-DIHYDROXY L-ALANINE FORMUL DDZ C3 H7 N1 O4 RESIDUE DE1 33 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAK HAI1 HAI2 CONECT CAK 4 CAI CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET DE1 33 HETNAM DE1 DECAN-1-OL FORMUL DE1 C10 H22 O1 RESIDUE DE3 31 CONECT CAA 3 CAB CAC CAH CONECT CAB 3 CAA CAD HAB CONECT CAC 3 CAA CAF HAC CONECT CAD 3 CAB CAE CAG CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAC CAE HAF CONECT CAG 4 CAD HAG HAGA HAGB CONECT CAH 3 CAA NAM OAN CONECT CAI 4 CAK HAI HAIA H16 CONECT CAJ 4 CAL NAM HAJ HAJA CONECT CAK 4 CAI NAM HAK H17 CONECT CAL 4 CAJ HAL HALA HALB CONECT NAM 3 CAH CAJ CAK CONECT OAN 1 CAH CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT H16 1 CAI CONECT H17 1 CAK END HET DE3 31 HETNAM DE3 N,N-diethyl-3-methylbenzamide FORMUL DE3 C12 H17 N1 O1 RESIDUE DEA 29 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 3 C3' O OXT CONECT O 1 C4' CONECT OXT 2 C4' HXT CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT HXT 1 OXT END HET DEA 29 HETNAM DEA D-ERITADENINE FORMUL DEA C9 H11 N5 O4 RESIDUE DEB 65 CONECT C1 3 C2 O16 O17 CONECT C2 4 C1 C3 C18 H2 CONECT C3 4 C2 C4 O19 H3 CONECT C4 4 C3 C5 C20 H4 CONECT C5 4 C4 C6 O21 H5 CONECT C6 4 C5 C7 C22 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C23 H8 CONECT C9 3 C8 C10 O24 CONECT C10 4 C9 C11 C25 H10 CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C11 C13 C27 H12 CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O16 2 C1 C13 CONECT O17 1 C1 CONECT C18 4 C2 H181 H182 H183 CONECT O19 2 C3 HO9 CONECT C20 4 C4 H201 H202 H203 CONECT O21 2 C5 HO1 CONECT C22 4 C6 H221 H222 H223 CONECT C23 4 C8 H231 H232 H233 CONECT O24 1 C9 CONECT C25 4 C10 H251 H252 H253 CONECT O26 2 C11 HO6 CONECT C27 4 C12 H271 H272 H273 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO9 1 O19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO1 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HO6 1 O26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET DEB 65 HETNAM DEB 6-DEOXYERYTHRONOLIDE B FORMUL DEB C21 H38 O6 RESIDUE DEC 32 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O3 O4 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET DEC 32 HETNAM DEC SEBACIC ACID FORMUL DEC C10 H18 O4 RESIDUE DED 27 CONECT O1 2 P4 HO1 CONECT O2 1 P4 CONECT O3 2 P4 HO3 CONECT P4 4 O1 O2 O3 O5 CONECT O5 2 P4 P8 CONECT O6 1 P8 CONECT O7 2 P8 HO7 CONECT P8 4 O5 O6 O7 O9 CONECT O9 2 P8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 xxCONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DED 27 HETNAM DED 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE FORMUL DED C4 H13 N1 O7 P2 RESIDUE DEE 24 CONECT O7 1 C6 CONECT C6 3 O7 O8 C1 CONECT O8 2 C6 C11 CONECT C11 4 O8 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C1 3 C6 C4 C5 CONECT C4 3 C1 C9 N3 CONECT C9 4 C4 H91 H92 H93 CONECT C5 3 C1 C10 N2 CONECT C10 4 C5 H101 H102 H103 CONECT N2 3 C5 N3 HN2 CONECT N3 2 C4 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 END HET DEE 24 HETNAM DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER FORMUL DEE C8 H12 N2 O2 RESIDUE DEF 95 CONECT O11 2 FE N11 CONECT O12 2 FE C11 CONECT O21 2 FE N21 CONECT O22 2 FE C21 CONECT O31 2 FE N31 CONECT O32 2 FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 H12N CONECT C15 4 N12 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C18 4 C17 C19 H181 H182 CONECT C17 4 C16 C18 H171 H172 CONECT C19 4 C18 N21 H191 H192 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 H22N CONECT C25 4 N22 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N31 H291 H292 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C39 4 N11 C40 H391 H392 CONECT C33 4 C32 H331 H332 H333 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 O45 H44N CONECT O45 2 N44 S46 CONECT S46 4 O45 O47 O48 C49 CONECT O47 1 S46 CONECT O48 1 S46 CONECT C49 4 S46 H491 H492 H493 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12N 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22N 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44N 1 N44 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET DEF 95 HETNAM DEF DEFEROXAMINE MESYLATE FE(III) COMPLEX FORMUL DEF C27 H49 Fe1 N6 O11 S1 RESIDUE DEG 36 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 END HET DEG 36 HETSYN DEG BUTYL-A-D-MANNOSE HETNAM DEG BUTYL ALPHA-D-MANNOPYRANOSIDE FORMUL DEG C10 H20 O6 RESIDUE DEH 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C5 O4 CONECT C5 3 C3 C8 O6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 C1 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C14 C13 CONECT C14 3 N12 C16 C1 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C21 H24 CONECT C21 3 C24 O22 C19 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C19 3 C21 O20 C18 CONECT O20 2 C19 HO20 CONECT C18 3 C17 C19 C13 CONECT C1 3 C2 C9 C14 CONECT C13 3 N12 C18 H13 CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H7A H7B CONECT O4 2 C3 HO4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO20 1 O20 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO4 1 O4 END HET DEH 42 HETNAM DEH 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a] HETNAM 2 DEH isoquinolinium FORMUL DEH C19 H18 N1 O4 1+ RESIDUE DEI 14 CONECT CAA 4 SAF HAA HAAA HAAB CONECT SAF 2 CAA CAE CONECT CAE 3 SAF CAH HAE CONECT CAH 3 CAE CAG OAD CONECT CAG 3 CAH OAB OAC CONECT OAB 2 CAG HOAB CONECT OAC 1 CAG CONECT OAD 2 CAH HOAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HOAB 1 OAB CONECT HOAD 1 OAD END HET DEI 14 HETNAM DEI (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid FORMUL DEI C4 H6 O3 S1 RESIDUE DEL 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET DEL 44 HETNAM DEL 4-DEOXYLACTOSE FORMUL DEL C12 H22 O10 RESIDUE DEM 37 CONECT CM 4 O1 O5 HCM1 HCM2 CONECT C1 4 C2 O1 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT O1 2 CM C1 CONECT O5 2 CM HO5 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO5 1 O5 END HET DEM 37 HETNAM DEM DECYLOXY-METHANOL FORMUL DEM C11 H24 O2 RESIDUE DEN 17 CONECT C1 4 C2 C8 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET DEN 17 HETNAM DEN INDENE FORMUL DEN C9 H8 RESIDUE DEO 60 CONECT N1 3 C1 C8 C9 CONECT C1 3 N1 C2 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 C3 O1 CONECT O1 1 C8 CONECT O2 1 C1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C28 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O3 C14 CONECT O3 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O4 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O4 2 C23 C26 CONECT C26 4 O4 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C11 O5 O6 CONECT O5 2 C28 HO5 CONECT O6 1 C28 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO5 1 O5 END HET DEO 60 HETNAM DEO 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-( HETNAM 2 DEO 4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID FORMUL DEO C28 H25 N1 O6 RESIDUE DEP 19 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C4 O2 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 C1 P CONECT O2 2 C3 P CONECT O3 1 P CONECT P 4 O1 O2 O3 HP1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HP1 1 P END HET DEP 19 HETNAM DEP DIETHYL PHOSPHONATE FORMUL DEP C4 H11 O3 P1 RESIDUE DEQ 74 CONECT C1 3 C2 C5 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C6 H41 CONECT C5 3 C1 C6 N1 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 N1 C30 CONECT N1 3 C5 C9 C28 CONECT C10 3 C11 C14 C15 CONECT C11 3 C10 N2 C18 CONECT N2 3 C11 C12 C19 CONECT C12 3 N2 C13 C29 CONECT C13 3 C12 C14 H131 CONECT C14 3 C10 C13 N3 CONECT C15 3 C10 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C11 C17 H181 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N1 C27 H281 H282 CONECT C30 4 C9 H301 H302 H303 CONECT C29 4 C12 H291 H292 H293 CONECT N4 3 C7 HN41 HN42 CONECT N3 3 C14 HN31 HN32 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H81 1 C8 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET DEQ 74 HETSYN DEQ DEQUADIN HETNAM DEQ DEQUALINIUM FORMUL DEQ C30 H40 N4 2+ RESIDUE DER 22 CONECT OH2 2 C1 HOH CONECT C1 3 OH2 OH1 C2 CONECT OH1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HP2 CONECT O3P 2 P HP3 CONECT HOH 1 OH2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HP2 1 O2P xxCONECT HP3 1 O3P END HET DER 22 HETNAM DER D-4-PHOSPHOERYTHRONIC ACID FORMUL DER C4 H9 O8 P1 RESIDUE DES 40 CONECT CP9 4 CP8 HP91 HP92 HP93 CONECT CP8 4 CP9 CP7 HP81 HP82 CONECT CP7 3 CP8 CP6 C7 CONECT CP6 3 CP7 CP1 CP5 CONECT CP1 3 CP6 CP2 HP1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 OP3 CP4 CONECT OP3 2 CP3 HOP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP6 CP4 HP5 CONECT C7 3 CP7 C6 C8 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT HOP3 1 OP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DES 40 HETNAM DES DIETHYLSTILBESTROL FORMUL DES C18 H20 O2 RESIDUE DET 44 CONECT N 4 O CM1 CM2 C1 CONECT O 1 N CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET DET 44 HETNAM DET UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE FORMUL DET C13 H29 N1 O1 RESIDUE DEU 67 CONECT CMB 4 C3B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT CAD 4 CBD C3D HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT C2A 3 CAA C3A C1A CONECT C3A 3 CMA C2A C4A CONECT C4A 3 C3A NA CHB CONECT NA 3 C4A C1A CO CONECT C1A 3 C2A NA CHA CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B H2B CONECT C3B 3 CMB C2B C4B CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B CO CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 CMC C2C C4C CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C CO CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 CMD C1D C3D CONECT C3D 3 CAD C2D C4D CONECT C4D 3 C3D ND CHA CONECT ND 3 C1D C4D CO CONECT CHA 3 C1A C4D HHA CONECT CO 4 NA NB NC ND CONECT O2D 2 CGD H2D CONECT O2A 2 CGA H2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HHD 1 CHD CONECT HHA 1 CHA CONECT H2D 1 O2D CONECT H2A 1 O2A END HET DEU 67 HETNAM DEU CO(III)-(DEUTEROPORPHYRIN IX) FORMUL DEU C30 H28 Co1 N4 O4 5+ RESIDUE DEX 57 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 F1 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H211 H221 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H511 H521 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H811 H821 H831 CONECT C19 4 C10 H911 H921 H931 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H112 H122 CONECT C22 4 C16 H212 H222 H232 CONECT F1 1 C9 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H211 1 C12 CONECT H221 1 C12 CONECT H14 1 C14 CONECT H511 1 C15 CONECT H521 1 C15 CONECT H16 1 C16 CONECT H811 1 C18 CONECT H821 1 C18 CONECT H831 1 C18 CONECT H911 1 C19 CONECT H921 1 C19 CONECT H931 1 C19 CONECT H112 1 C21 CONECT H122 1 C21 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT HO2 1 O2 CONECT H3 1 O3 CONECT H5 1 O5 END HET DEX 57 HETSYN DEX 9A-FLUORO-16BETA-METHYLPREDNISOLONE HETNAM DEX DEXAMETHASONE FORMUL DEX C22 H29 F1 O5 RESIDUE DEY 61 CONECT O32 1 S36 CONECT S36 4 O32 O31 C9 N26 CONECT O31 1 S36 CONECT C9 3 S36 C5 C7 CONECT C5 3 C9 C8 H5 CONECT C8 3 C5 O34 C3 CONECT O34 2 C8 C22 CONECT C22 4 O34 C17 C16 H22 CONECT C17 4 C22 H17 H17A H17B CONECT C16 3 C22 O30 N28 CONECT O30 1 C16 CONECT N28 3 C16 HN28 HN2A CONECT C3 3 C8 C2 H3 CONECT N26 3 S36 C14 HN26 CONECT C14 3 N26 N24 C12 CONECT N24 2 C14 C7 CONECT C7 3 C9 N24 C2 CONECT C2 3 C3 C7 H2 CONECT C12 3 C14 C13 C15 CONECT C13 3 C12 O33 C11 CONECT O33 2 C13 HO33 CONECT C15 3 C12 O29 N27 CONECT O29 1 C15 CONECT N27 3 C15 C21 N25 CONECT C21 4 N27 C20 H21 H21A CONECT C20 4 C21 C23 H20 H20A CONECT C23 4 C20 C19 C18 H23 CONECT C19 4 C23 H19 H19A H19B CONECT C18 4 C23 H18 H18A H18B CONECT N25 2 N27 C11 CONECT C11 3 C13 N25 C10 CONECT C10 3 C11 C4 S35 CONECT C4 3 C10 C1 H4 CONECT S35 2 C10 C6 CONECT C6 3 S35 C1 H6 CONECT C1 3 C4 C6 H1 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H3 1 C3 CONECT HN26 1 N26 CONECT H2 1 C2 CONECT HO33 1 O33 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 END HET DEY 61 HETSYN DEY (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHE HETSYN 2 DEY N-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BE HETSYN 3 DEY NZOTHIADIAZIN-7-YL}OXY)PROPANAMIDE HETNAM DEY (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophe HETNAM 2 DEY n-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4- HETNAM 3 DEY benzothiadiazin-7-yl}oxy)propanamide FORMUL DEY C23 H25 N5 O6 S2 RESIDUE DEZ 22 CONECT OH2 1 C1 CONECT C1 3 OH2 OH1 C2 CONECT OH1 2 C1 HH1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HH1 1 OH1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET DEZ 22 HETNAM DEZ 4-PHOSPHO-D-ERYTHRONATE FORMUL DEZ C4 H9 O8 P1 RESIDUE DF0 28 CONECT O 1 C7 CONECT C7 3 O O1 C6 CONECT O1 2 C7 H1 CONECT C6 4 C7 C4 H2 H3 CONECT C4 3 C6 C5 C3 CONECT C5 3 C4 C H4 CONECT C 3 C5 F C1 CONECT F 1 C CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C C2 C8 CONECT C8 3 C1 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H11 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 END HET DF0 28 HETSYN DF0 Des-methylflurbiprofen HETNAM DF0 (2-fluorobiphenyl-4-yl)acetic acid FORMUL DF0 C14 H11 F1 O2 RESIDUE DF1 46 CONECT C17 3 C18 C15 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C15 H21 CONECT C15 3 C17 C21 C7 CONECT C7 3 C15 C6 C8 CONECT C6 3 C7 C4 C5 CONECT C4 3 C6 N10 N3 CONECT N10 3 C4 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C14 O13 H12 CONECT C14 4 C12 H141 H142 H143 CONECT O13 2 C12 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C5 CONECT C5 3 C6 N1 N9 CONECT N9 3 C5 C8 H9 CONECT C8 3 C7 N9 C16 CONECT C16 3 C8 C22 C26 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 O13 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET DF1 46 HETNAM DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)A HETNAM 2 DF1 MINO]PROPAN-2-OL FORMUL DF1 C21 H20 N4 O1 RESIDUE DF2 47 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 N90 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C26 4 O27 C23 H261 H262 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C4 C1 CONECT O27 2 C26 H27 CONECT N9 3 C4 C8 HN1 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N90 3 C10 C6 H90 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C26 C8 O24 H23 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 CONECT H90 1 N90 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 CONECT HN1 1 N9 END HET DF2 47 HETNAM DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D HETNAM 2 DF2 ]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL FORMUL DF2 C21 H20 N4 O2 RESIDUE DF3 63 CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT FAC 1 CBM CONECT FAD 1 CBM CONECT FAE 1 CBM CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAH CAM HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAF CBE HAI CONECT CAJ 3 CAF CBF HAJ CONECT CAK 3 CAL CBD HAK CONECT CAL 3 CAK CBG HAL CONECT CAM 3 CAG CBJ HAM CONECT CAN 3 CAH CBK HAN CONECT CAO 3 CBD CBH HAO CONECT CAP 3 CBE CBF HAP CONECT CAQ 3 CBI NBL HAQ CONECT CAR 4 CAU NAW HAR HARA CONECT CAS 4 CAT OAY HAS HASA CONECT CAT 4 CAS OAZ HAT HATA CONECT CAU 4 CAR NBL HAU HAUA CONECT CAV 4 SBA CBB HAV HAVA CONECT NAW 3 CAR CBC HNAW CONECT NAX 3 CBB CBD HNAX CONECT OAY 2 CAS CBG CONECT OAZ 2 CAT CBH CONECT SBA 2 CAV CBI CONECT CBB 3 OAA CAV NAX CONECT CBC 3 OAB NAW CBE CONECT CBD 3 CAK CAO NAX CONECT CBE 3 CAI CAP CBC CONECT CBF 3 CAJ CAP CBM CONECT CBG 3 CAL OAY CBH CONECT CBH 3 CAO OAZ CBG CONECT CBI 3 CAQ SBA CBJ CONECT CBJ 3 CAM CBI CBK CONECT CBK 3 CAN CBJ NBL CONECT NBL 3 CAQ CAU CBK CONECT CBM 4 FAC FAD FAE CBF CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET DF3 63 HETNAM DF3 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-o HETNAM 2 DF3 xoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluorometh HETNAM 3 DF3 yl)benzamide FORMUL DF3 C28 H24 F3 N3 O4 S1 RESIDUE DF6 57 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 N6 C30 CONECT C7 3 C8 N6 H2 CONECT C8 3 C7 C9 H3 CONECT C13 3 C14 C12 H4 CONECT C21 4 C22 C19 H5 H6 CONECT C22 3 C21 C27 C23 CONECT C24 3 C25 C23 H7 CONECT C26 3 C27 C25 H8 CONECT C28 3 C14 C29 H9 CONECT O20 1 C19 CONECT C19 3 C21 O20 N18 CONECT C27 3 C22 C26 H10 CONECT C25 3 C24 C26 H11 CONECT C23 3 C22 C24 H12 CONECT N18 3 C19 C16 H13 CONECT C16 3 N18 S17 N15 CONECT S17 1 C16 CONECT N15 3 C16 C14 H14 CONECT C14 3 C13 C28 N15 CONECT C12 3 C13 C11 H15 CONECT C29 3 C28 C11 H16 CONECT C11 3 C12 C29 O10 CONECT O10 2 C11 C9 CONECT C9 3 C8 O10 C30 CONECT N6 2 C5 C7 CONECT C30 3 C5 C9 C31 CONECT C31 3 C30 C32 H17 CONECT C32 3 C31 O33 C3 CONECT O33 2 C32 C34 CONECT C34 4 O33 H18 H19 H20 CONECT C3 3 C4 C32 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H21 H22 H23 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C13 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C25 CONECT H12 1 C23 CONECT H13 1 N18 CONECT H14 1 N15 CONECT H15 1 C12 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C1 CONECT H22 1 C1 CONECT H23 1 C1 END HET DF6 57 HETNAM DF6 N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamoth HETNAM 2 DF6 ioyl)-2-phenylacetamide FORMUL DF6 C26 H23 N3 O4 S1 RESIDUE DF9 49 CONECT N6 3 C6 HN6 HN6A CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 C9 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 N1' H10 H10A CONECT N1' 3 C10 C2' C1' CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 N1' C4' H1' H1'A CONECT C4' 4 C3' C1' C5' H4' CONECT C5' 4 C4' S6' H5' H5'A CONECT S6' 2 C5' C7' CONECT C7' 4 S6' C21 H7' H7'A CONECT C21 3 C7' C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET DF9 49 HETNAM DF9 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 DF9 hyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol FORMUL DF9 C19 H23 N5 O1 S1 RESIDUE DFA 28 CONECT C8 3 O11 C11 O1' CONECT O11 1 C8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT C10 3 C16 C12 C11 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C13 H12 CONECT C11 4 C8 C3 C10 H11 CONECT O1' 2 C8 H1' CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1' 1 O1' END HET DFA 28 HETNAM DFA DIPHENYLACETIC ACID FORMUL DFA C14 H12 O2 RESIDUE DFB 16 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C1 HC71 HC72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C2 C4 F3 CONECT F3 1 C3 CONECT HO1 1 O1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET DFB 16 HETNAM DFB 2,3-DIFLUOROBENZYL ALCOHOL FORMUL DFB C7 H6 F2 O1 RESIDUE DFC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DFC 34 HETNAM DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL DFC C9 H14 N3 O7 P1 RESIDUE DFD 35 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O2 H21 H22 CONECT O2 2 C2 C1 CONECT C1 3 O2 O1 H1 CONECT O1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 END HET DFD 35 HETNAM DFD DECYL FORMATE FORMUL DFD C11 H22 O2 RESIDUE DFE 15 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA FAB FAC OAH CONECT FAB 1 CAI CONECT FAC 1 CAI CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAJ HAG1 HAG2 CONECT CAJ 4 CAG FAE FAF FAD CONECT FAE 1 CAJ CONECT FAF 1 CAJ CONECT FAD 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET DFE 15 HETNAM DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE FORMUL DFE C4 H5 F5 O1 RESIDUE DFG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DFG 37 HETNAM DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL DFG C10 H14 N5 O7 P1 RESIDUE DFH 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 O15 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT O15 2 C7 H9 CONECT C14 4 C7 H10 H11 H12 CONECT C13 3 C8 C12 H13 CONECT C12 3 C11 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 O15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C13 CONECT H14 1 C12 END HET DFH 29 HETNAM DFH 1,1-diphenylethanol FORMUL DFH C14 H14 O1 RESIDUE DFI 29 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HXT 1 OXT END HET DFI 29 HETNAM DFI 2,2-DIFLUOROSTATINE FORMUL DFI C8 H15 F2 N1 O3 RESIDUE DFJ 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C11 4 C2 P12 F13 F14 CONECT P12 4 C11 O15 O16 O17 CONECT F13 1 C11 CONECT F14 1 C11 CONECT O15 2 P12 H15 CONECT O16 2 P12 H16 CONECT O17 1 P12 CONECT C20 4 C5 C21 H201 H202 CONECT C21 3 C20 O24 N25 CONECT O24 1 C21 CONECT N25 3 C21 C26 H25 CONECT C26 4 N25 C27 C7 H26 CONECT C27 3 C26 O30 N31 CONECT O30 1 C27 CONECT N31 3 C27 C32 H31 CONECT C32 4 N31 C33 C35 H32 CONECT C33 3 C32 O34 N40 CONECT O34 1 C33 CONECT C35 4 C32 C37 H351 H352 CONECT C37 3 C35 C56 C60 CONECT N40 3 C33 H401 H402 CONECT C43 3 C46 C50 C7 CONECT C46 3 C43 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C43 C49 H50 CONECT C56 3 C37 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 C65 CONECT C59 3 C58 C60 H59 CONECT C60 3 C37 C59 H60 CONECT C65 4 C58 F66 F67 P68 CONECT F66 1 C65 CONECT F67 1 C65 CONECT P68 4 C65 O69 O70 O71 CONECT O69 1 P68 CONECT O70 2 P68 H70 CONECT O71 2 P68 H71 CONECT C7 4 C26 C43 H7C1 H7C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 xxCONECT H15 1 O15 xxCONECT H16 1 O16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H60 1 C60 xxCONECT H70 1 O70 xxCONECT H71 1 O71 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET DFJ 75 HETNAM DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENY HETNAM 2 DFJ LALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMI HETNAM 3 DFJ DE FORMUL DFJ C28 H29 F4 N3 O9 P2 RESIDUE DFK 64 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT N2 3 C1 CA2 CD3 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 N2 CG2 HD31 HD32 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 4 CA3 O3 CH2 H3 CONECT O3 2 C3 HO3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD4 HG31 HG32 CONECT CD4 4 CG3 NE HD41 HD42 CONECT NE 3 CD4 CZ3 HNE CONECT CZ3 3 NE NH1 NH2 CONECT NH1 2 CZ3 HNH1 CONECT NH2 3 CZ3 HN21 HN22 CONECT CH2 4 C3 HH21 HH22 HH23 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET DFK 64 HETSYN DFK D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE HETNAM DFK D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO HETNAM 2 DFK }-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE FORMUL DFK C21 H34 N6 O3 RESIDUE DFL 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 1 C7 CONECT O4 2 C13 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 END HET DFL 30 HETSYN DFL 4'-HYDROXYFLAVANONE HETNAM DFL 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE FORMUL DFL C15 H12 O3 RESIDUE DFM 57 CONECT C1 4 C11 F66 F67 P68 CONECT O6 2 P68 HO6 CONECT O7 2 P68 HO7 CONECT O9 1 P68 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 4 C67 H711 H712 H713 CONECT F66 1 C1 CONECT F67 1 C1 CONECT P68 4 C1 O6 O7 O9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 xxCONECT HO6 1 O6 xxCONECT HO7 1 O7 END HET DFM 57 HETSYN DFM DIFLUOROMETHYLPHOSPHONIC ACID ANALOG HETNAM DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L HETNAM 2 DFM -PHENYLALANINAMIDE FORMUL DFM C21 H24 F2 N3 O6 P1 RESIDUE DFN 50 CONECT C28 4 N22 H281 H282 H283 CONECT N22 3 C28 C48 C21 CONECT C48 3 N22 C19 H48 CONECT C21 3 N22 C24 C20 CONECT C24 3 C21 C31 H24 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 F39 C23 CONECT F39 1 C29 CONECT C20 3 C21 C23 C19 CONECT C23 3 C29 C20 H23 CONECT C19 3 C48 C20 C01 CONECT C01 3 C19 C02 C05 CONECT C02 3 C01 C03 C08 CONECT C03 3 C02 O06 N04 CONECT O06 1 C03 CONECT N04 3 C03 C05 H04 CONECT C05 3 C01 N04 O07 CONECT O07 1 C05 CONECT C08 3 C02 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 N15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 H13 CONECT N15 3 C10 C26 H15 CONECT C26 4 N15 C34 H261 H262 CONECT C34 4 C26 O41 C40 H34 CONECT O41 2 C34 H41 CONECT C40 4 C34 O45 H401 H402 CONECT O45 2 C40 H45 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H48 1 C48 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H04 1 N04 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H34 1 C34 CONECT H41 1 O41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H45 1 O45 END HET DFN 50 HETNAM DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1- HETNAM 2 DFN METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE FORMUL DFN C22 H20 F1 N3 O4 RESIDUE DFO 30 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET DFO 30 HETNAM DFO 2,2-DIFLUORO-3-HYDROSTATINE FORMUL DFO C8 H15 F2 N1 O4 RESIDUE DFP 25 CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C1' 4 C2' C3' O2P H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT P 4 O1P O2P O3P HP1 CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HP1 1 P END HET DFP 25 HETNAM DFP DIISOPROPYL PHOSPHONATE FORMUL DFP C6 H15 O3 P1 RESIDUE DFQ 45 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C4 HN2 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C17 H11 CONECT C12 3 C8 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 C10 N13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 O18 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C19 C22 C28 CONECT C22 3 C21 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 F25 C26 CONECT F25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C21 C27 CL29 CONECT CL29 1 C28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 END HET DFQ 45 HETSYN DFQ (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy] HETSYN 2 DFQ -quinolin-3-yl}-n-methyl-acrylamide HETNAM DFQ (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]q HETNAM 2 DFQ uinolin-3-yl}-N-methylprop-2-enamide FORMUL DFQ C21 H17 Cl2 F1 N2 O2 RESIDUE DFR 26 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 O1 O4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C1 O6 H61 H62 CONECT C7 4 C3 H71 H72 H73 CONECT O1 2 C1 C4 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET DFR 26 HETNAM DFR 3-DEOXY-3-METHYL-D-FRUCTOSE FORMUL DFR C7 H14 O5 RESIDUE DFS 42 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H1 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H2 CONECT N7 3 C1 C8 H3 CONECT C8 3 N7 N9 H4 CONECT N9 2 C2 C8 CONECT N10 3 C5 C11 H6 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 F20 CONECT C15 3 C14 C16 N21 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C12 C17 F19 CONECT F19 1 C18 CONECT F20 1 C14 CONECT N21 3 C15 S22 H9 CONECT S22 4 N21 C23 O26 O27 CONECT C23 4 S22 C24 H10 H11 CONECT C24 4 C23 C25 H12 H13 CONECT C25 4 C24 H14 H15 H16 CONECT O26 1 S22 CONECT O27 1 S22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 N7 CONECT H4 1 C8 CONECT H6 1 N10 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 N21 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C25 END HET DFS 42 HETNAM DFS 2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(prop HETNAM 2 DFS ylsulfonyl)amino]benzamide FORMUL DFS C16 H15 F2 N5 O3 S1 RESIDUE DFT 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' C1 H1' CONECT C2 3 C3 F2 C1 CONECT C4 3 C5 F4 C3 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 C5 C1 H6 CONECT F4 1 C4 CONECT C3 3 C2 C4 H3 CONECT F2 1 C2 CONECT C1 3 C1' C2 C6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H3 1 C3 END HET DFT 36 HETNAM DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE- HETNAM 2 DFT 5'MONOPHOSPHATE FORMUL DFT C12 H15 F2 O6 P1 RESIDUE DFU 23 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HN5 1 N5 END HET DFU 23 HETSYN DFU DEOXYFUCONOJIRIMYCIN HETNAM DFU (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL FORMUL DFU C6 H13 N1 O3 RESIDUE DFV 31 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 1 C7 CONECT O3 2 C1 HO3 CONECT O4 2 C13 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DFV 31 HETSYN DFV 5-DEOXYFLAVANONE HETNAM DFV 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE FORMUL DFV C15 H12 O4 RESIDUE DFW 41 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 3 C8 O24 O3 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 1 C23 CONECT O3 2 C23 H3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3 1 O3 END HET DFW 41 HETNAM DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE FORMUL DFW C20 H15 N3 O3 RESIDUE DFX 18 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DFX 18 HETNAM DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE FORMUL DFX C5 H9 F1 O3 RESIDUE DFY 45 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 CAA CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT CAA 4 N9 HAA1 HAA2 HAA3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET DFY 45 HETNAM DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC FORMUL DFY C21 H19 N3 O2 RESIDUE DFZ 43 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 N90 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N90 3 C10 C6 H90 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H90 1 N90 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 END HET DFZ 43 HETNAM DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL DFZ C20 H18 N4 O1 RESIDUE DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DG 37 HETNAM DG 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL DG C10 H14 N5 O7 P1 RESIDUE DG0 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C4' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT O5 2 C1 C5 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O61' O62' CONECT O61' 2 C6' H61' CONECT O62' 1 C6' CONECT O5' 2 C1' C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO61 1 O61 CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H61' 1O61' END HET DG0 43 HETSYN DG0 DIGALACTURONIC ACID HETNAM DG0 4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranur HETNAM 2 DG0 onic acid FORMUL DG0 C12 H18 O13 RESIDUE DG1 89 CONECT CAT 3 CAR CBN HAT CONECT CAR 3 CAT NAZ HAR CONECT NAZ 2 CAR CAS CONECT CAS 3 NAZ CAU HAS CONECT CAU 3 CAS CBN HAU CONECT CBN 3 CAT CAU CBK CONECT CBK 3 CBN OAD CBT CONECT OAD 1 CBK CONECT CBT 4 CBK CBL CAO HBT CONECT CBL 3 CBT CAQ CBJ CONECT CAQ 3 CBL NBZ HAQ CONECT CBJ 3 CBL OAC NAA CONECT OAC 1 CBJ CONECT NAA 3 CBJ HAA1 HAA2 CONECT CAO 3 CBT CAP HAO CONECT CAP 3 CAO NBZ HAP CONECT NBZ 3 CAQ CAP C1' CONECT C1' 4 NBZ O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAM OAF OBI CONECT OAM 2 PCC HOAM CONECT OAF 1 PCC CONECT OBI 2 PCC PCD CONECT PCD 4 OBI OAN OAG OBE CONECT OAN 2 PCD HOAN CONECT OAG 1 PCD CONECT OBE 2 PCD CAY CONECT CAY 4 OBE CBV HAY1 HAY2 CONECT CBV 4 CAY OBG CBS HBV CONECT OBG 2 CBV CBY CONECT CBS 4 CBV OAJ CBW HBS CONECT OAJ 2 CBS HOAJ CONECT CBW 4 CBS OBH CBY HBW CONECT OBH 2 CBW PCB CONECT PCB 4 OBH OAK OAL OAE CONECT OAK 2 PCB HOAK CONECT OAL 2 PCB HOAL CONECT OAE 1 PCB CONECT CBY 4 OBG CBW N9 HBY CONECT N9 3 CBY C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOAM 1 OAM xxCONECT HOAN 1 OAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HOAJ 1 OAJ CONECT HBW 1 CBW xxCONECT HOAK 1 OAK xxCONECT HOAL 1 OAL CONECT HBY 1 CBY CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET DG1 89 HETSYN DG1 {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOY HETSYN 2 DG1 LPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}ME HETSYN 3 DG1 THYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY HETSYN 4 DG1 -4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN HETSYN 5 DG1 DIPHOSPHATE HETNAM DG1 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT HETNAM 2 DG1 IDE FORMUL DG1 C27 H33 N8 O18 P3 RESIDUE DG2 23 CONECT C3 4 C4 O2 C7 H3 CONECT C4 4 C3 O5 H41 H42 CONECT O2 2 C3 P1 CONECT O5 2 C4 P6 CONECT O7 2 C7 H7 CONECT O8 1 C7 CONECT O9 2 P1 H9 CONECT O10 2 P1 H10 CONECT O11 1 P1 CONECT P1 4 O2 O9 O10 O11 CONECT C7 3 C3 O7 O8 CONECT P6 4 O5 O15 O14 O13 CONECT O15 1 P6 CONECT O14 2 P6 H14 CONECT O13 2 P6 H13 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 O7 CONECT H9 1 O9 xxCONECT H10 1 O10 xxCONECT H14 1 O14 xxCONECT H13 1 O13 END HET DG2 23 HETNAM DG2 2,3-DIPHOSPHOGLYCERIC ACID FORMUL DG2 C3 H8 O10 P2 RESIDUE DG3 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DG3 46 HETNAM DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DG3 C10 H16 N5 O12 P3 RESIDUE DG6 30 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET DG6 30 HETNAM DG6 2-DEOXY-GLUCITOL-6-PHOSPHATE FORMUL DG6 C6 H15 O8 P1 RESIDUE DG7 65 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBI HAB HABA HABB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT OAE 1 CAZ CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF NAS HAG CONECT CAH 3 CAF CBB HAH CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAI CBD HAK CONECT CAL 3 CAJ CBD HAL CONECT CAM 3 NAS CBB HAM CONECT CAN 3 SAY CBC HAN CONECT CAO 3 CBE CBF HAO CONECT CAP 4 CAQ OAX HAP HAPA CONECT CAQ 4 CAP CBC HAQ HAQA CONECT CAR 4 OAX CBB HAR HARA CONECT NAS 2 CAG CAM CONECT NAT 2 CBC CBG CONECT NAU 2 CBF NBH CONECT NAV 3 CAZ CBE HNAV CONECT NAW 3 CAZ CBG HNAW CONECT OAX 2 CAP CAR CONECT SAY 2 CAN CBG CONECT CAZ 3 OAE NAV NAW CONECT CBA 3 CAA CAI CAJ CONECT CBB 3 CAH CAM CAR CONECT CBC 3 CAN CAQ NAT CONECT CBD 3 CAK CAL NBH CONECT CBE 3 CAO NAV NBH CONECT CBF 3 CAO NAU CBI CONECT CBG 3 NAT NAW SAY CONECT NBH 3 NAU CBD CBE CONECT CBI 4 CAB CAC CAD CBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET DG7 65 HETSYN DG7 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr HETSYN 2 DG7 idin-3-ylmethoxy)ethyl)thiazol-2-yl)urea HETNAM DG7 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 DG7 4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea FORMUL DG7 C26 H30 N6 O2 S1 RESIDUE DG8 63 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' C3' O4' H5 CONECT C3' 4 C4' C2' O3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N9 H9 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 N24 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H11 H12 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N24 3 C8 C25 H13 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C35 C31 CONECT C35 3 C30 C34 C28 CONECT C34 3 C35 C38 C33 CONECT C38 3 C34 C37 C39 CONECT C37 3 C38 C36 H14 CONECT C36 3 C37 C28 H15 CONECT C28 3 C35 C36 C27 CONECT C27 3 C28 C26 H16 CONECT C26 3 C25 C27 H17 CONECT C39 3 C38 C40 H18 CONECT C40 3 C39 C41 H19 CONECT C41 3 C40 C33 H20 CONECT C33 3 C34 C41 C32 CONECT C32 3 C33 C31 H21 CONECT C31 3 C30 C32 H22 CONECT O3' 2 C3' H23 CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H13 1 N24 CONECT H14 1 C37 CONECT H15 1 C36 CONECT H16 1 C27 CONECT H17 1 C26 CONECT H18 1 C39 CONECT H19 1 C40 CONECT H20 1 C41 CONECT H21 1 C32 CONECT H22 1 C31 CONECT H23 1 O3' CONECT O3P 2 P H25 xxCONECT H25 1 O3P END HET DG8 63 HETNAM DG8 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen ph HETNAM 2 DG8 osphate) FORMUL DG8 C26 H23 N6 O7 P1 RESIDUE DG9 96 CONECT C 4 C1 CA S1P H CONECT N 3 S C3 HN CONECT S 4 N C1 O2P O3P CONECT C1 4 C S H1 H1A CONECT N1 2 C2 C6 CONECT O1 2 C3' HO1 CONECT C2 3 N1 N3 H2 CONECT N2 3 CA HN2 HN2A CONECT O2 2 C2' HO2 CONECT C3 4 N C4' H3 H3A CONECT N3 2 C2 C4 CONECT O3 1 P2A CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N2 CB HA CONECT CB 4 CA CG1 CG2 HB CONECT C1' 4 N9 C2' O4' H1' CONECT S1P 2 C C2P CONECT C2' 4 O2 C1' C3' H2' CONECT P2A 3 O3 O4A O6A CONECT C2P 4 S1P C3P H2P H2PA CONECT O2P 1 S CONECT C3' 4 O1 C2' C4' H3' CONECT C3P 4 C2P N4P H3P H3PA CONECT O3P 1 S CONECT C4' 4 C3 C3' O4' H4' CONECT O4' 2 C1' C4' CONECT O4A 1 P2A CONECT N4P 3 C3P C5P HN4P CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT C7P 4 C6P N8P H7P H7PA CONECT N8P 3 C7P C9P HN8P CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT H 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3' 1 C3' CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4' 1 C4' CONECT HN4P 1 N4P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET DG9 96 HETNAM DG9 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dim HETNAM 2 DG9 ethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alany HETNAM 3 DG9 l}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)- HETNAM 4 DG9 5'-deoxyadenosine FORMUL DG9 C27 H46 N9 O11 P1 S2 RESIDUE DGA 120 CONECT CA1 3 CA2 OA1 OG1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 CA8 CAA HA91 HA92 CONECT CAA 4 CA9 CBA HAT1 HAT2 CONECT CBA 4 CAA CCA HAE1 HAE2 CONECT CCA 4 CBA CDA HAW1 HAW2 CONECT CDA 4 CCA CEA HAH1 HAH2 CONECT CEA 4 CDA CFA HAF1 HAF2 CONECT CFA 4 CEA CGA HAN1 HAN2 CONECT CGA 4 CFA CHA HAS1 HAS2 CONECT CHA 4 CGA CIA HAV1 HAV2 CONECT CIA 4 CHA HAG1 HAG2 HAG3 CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 CB4 HB31 HB32 CONECT CB4 4 CB3 CB5 HB41 HB42 CONECT CB5 4 CB4 CB6 HB51 HB52 CONECT CB6 4 CB5 CB7 HB61 HB62 CONECT CB7 4 CB6 CB8 HB71 HB72 CONECT CB8 4 CB7 CB9 HB81 HB82 CONECT CB9 4 CB8 CAB HB91 HB92 CONECT CAB 4 CB9 CBB HBT1 HBT2 CONECT CBB 4 CAB CCB HBE1 HBE2 CONECT CCB 4 CBB CDB HBW1 HBW2 CONECT CDB 4 CCB CEB HBH1 HBH2 CONECT CEB 4 CDB CFB HBF1 HBF2 CONECT CFB 4 CEB CGB HBN1 HBN2 CONECT CGB 4 CFB CHB HBS1 HBS2 CONECT CHB 4 CGB CIB HBV1 HBV2 CONECT CIB 4 CHB HBG1 HBG2 HBG3 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OXT HG31 HG32 CONECT OXT 2 CG3 HXT CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HAT1 1 CAA CONECT HAT2 1 CAA CONECT HAE1 1 CBA CONECT HAE2 1 CBA CONECT HAW1 1 CCA CONECT HAW2 1 CCA CONECT HAH1 1 CDA CONECT HAH2 1 CDA CONECT HAF1 1 CEA CONECT HAF2 1 CEA CONECT HAN1 1 CFA CONECT HAN2 1 CFA CONECT HAS1 1 CGA CONECT HAS2 1 CGA CONECT HAV1 1 CHA CONECT HAV2 1 CHA CONECT HAG1 1 CIA CONECT HAG2 1 CIA CONECT HAG3 1 CIA CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB91 1 CB9 CONECT HB92 1 CB9 CONECT HBT1 1 CAB CONECT HBT2 1 CAB CONECT HBE1 1 CBB CONECT HBE2 1 CBB CONECT HBW1 1 CCB CONECT HBW2 1 CCB CONECT HBH1 1 CDB CONECT HBH2 1 CDB CONECT HBF1 1 CEB CONECT HBF2 1 CEB CONECT HBN1 1 CFB CONECT HBN2 1 CFB CONECT HBS1 1 CGB CONECT HBS2 1 CGB CONECT HBV1 1 CHB CONECT HBV2 1 CHB CONECT HBG1 1 CIB CONECT HBG2 1 CIB CONECT HBG3 1 CIB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HXT 1 OXT END HET DGA 120 HETNAM DGA DIACYL GLYCEROL FORMUL DGA C39 H76 O5 RESIDUE DGB 60 CONECT CAK 3 CAF CBA HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAL HAG CONECT CAL 3 CAG CBA HAL CONECT CBA 3 CAK CAL CAY CONECT CAY 3 CBA OAB NBC CONECT OAB 1 CAY CONECT NBC 3 CAY CAU CAT CONECT CAU 4 NBC CAS HAU1 HAU2 CONECT CAS 4 CAU CBB HAS1 HAS2 CONECT CAT 4 NBC CAR HAT1 HAT2 CONECT CAR 4 CAT CBB HAR1 HAR2 CONECT CBB 4 CAS CAR CAQ HBB CONECT CAQ 4 CBB CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAN HAO1 HAO2 CONECT CAN 4 CAO CAP HAN1 HAN2 CONECT CAP 4 CAN NAW HAP1 HAP2 CONECT NAW 3 CAP CAX HAW CONECT CAX 3 NAW OAA CAC CONECT OAA 1 CAX CONECT CAC 4 CAX CAD HAC1 HAC2 CONECT CAD 4 CAC CAZ HAD1 HAD2 CONECT CAZ 3 CAD CAJ CAM CONECT CAJ 3 CAZ CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH NAV HAI CONECT NAV 2 CAI CAM CONECT CAM 3 CAZ NAV HAM CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBB 1 CBB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW 1 NAW CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAM 1 CAM END HET DGB 60 HETSYN DGB FK-866 HETNAM DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROP HETNAM 2 DGB ANAMIDE FORMUL DGB C24 H31 N3 O2 RESIDUE DGC 20 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT O1 2 C1 HA CONECT H1 1 C1 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT H6A 1 O6A CONECT HA 1 O1 END HET DGC 20 HETNAM DGC 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID FORMUL DGC C6 H8 O6 RESIDUE DGD 162 CONECT C1A 3 C2A O1A O1G CONECT C2A 4 C1A C3A HA21 HA22 CONECT C3A 4 C2A C4A HA31 HA32 CONECT C4A 4 C3A C5A HA41 HA42 CONECT C5A 4 C4A C6A HA51 HA52 CONECT C6A 4 C5A C7A HA61 HA62 CONECT C7A 4 C6A C8A HA71 HA72 CONECT C8A 4 C7A C9A HA81 HA82 CONECT C9A 4 C8A CAA HA91 HA92 CONECT CAA 4 C9A CBA HAT1 HAT2 CONECT CBA 4 CAA CCA HAE1 HAE2 CONECT CCA 4 CBA CDA HAW1 HAW2 CONECT CDA 4 CCA CEA HAH1 HAH2 CONECT CEA 4 CDA CFA HAF1 HAF2 CONECT CFA 4 CEA CGA HAN1 HAN2 CONECT CGA 4 CFA CHA HAS1 HAS2 CONECT CHA 4 CGA CIA HAV1 HAV2 CONECT CIA 4 CHA HAG1 HAG2 HAG3 CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B HB21 HB22 CONECT C3B 4 C2B C4B HB31 HB32 CONECT C4B 4 C3B C5B HB41 HB42 CONECT C5B 4 C4B C6B HB51 HB52 CONECT C6B 4 C5B C7B HB61 HB62 CONECT C7B 4 C6B C8B HB71 HB72 CONECT C8B 4 C7B C9B HB81 HB82 CONECT C9B 4 C8B CAB HB91 HB92 CONECT CAB 4 C9B CBB HBT1 HBT2 CONECT CBB 4 CAB CCB HBE1 HBE2 CONECT CCB 4 CBB CDB HBW1 HBW2 CONECT CDB 4 CCB CEB HBH1 HBH2 CONECT CEB 4 CDB CFB HBF1 HBF2 CONECT CFB 4 CEB CGB HBN1 HBN2 CONECT CGB 4 CFB CHB HBS1 HBS2 CONECT CHB 4 CGB CIB HBV1 HBV2 CONECT CIB 4 CHB HBG1 HBG2 HBG3 CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G HG11 HG12 CONECT C2G 4 C1G O2G C3G HG2 CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G HG31 HG32 CONECT O3G 2 C3G C1D CONECT C1D 4 O3G C2D O6D HD1 CONECT C2D 4 C1D O2D C3D HD2 CONECT O2D 2 C2D HO2D CONECT C3D 4 C2D O3D C4D HD3 CONECT O3D 2 C3D HO3D CONECT C4D 4 C3D O4D C5D HD4 CONECT O4D 2 C4D HO4D CONECT C5D 4 C4D C6D O6D HD5 CONECT O5D 2 C6D C1E CONECT C6D 4 C5D O5D HD61 HD62 CONECT O6D 2 C1D C5D CONECT C1E 4 O5D C2E O6E HE1 CONECT C2E 4 C1E O2E C3E HE2 CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E HE3 CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E HE4 CONECT O4E 2 C4E HO4E CONECT C5E 4 C4E O6E C6E HE5 CONECT O6E 2 C1E C5E CONECT C6E 4 C5E O5E HE61 HE62 CONECT O5E 2 C6E HO5E CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA31 1 C3A CONECT HA32 1 C3A CONECT HA41 1 C4A CONECT HA42 1 C4A CONECT HA51 1 C5A CONECT HA52 1 C5A CONECT HA61 1 C6A CONECT HA62 1 C6A CONECT HA71 1 C7A CONECT HA72 1 C7A CONECT HA81 1 C8A CONECT HA82 1 C8A CONECT HA91 1 C9A CONECT HA92 1 C9A CONECT HAT1 1 CAA CONECT HAT2 1 CAA CONECT HAE1 1 CBA CONECT HAE2 1 CBA CONECT HAW1 1 CCA CONECT HAW2 1 CCA CONECT HAH1 1 CDA CONECT HAH2 1 CDA CONECT HAF1 1 CEA CONECT HAF2 1 CEA CONECT HAN1 1 CFA CONECT HAN2 1 CFA CONECT HAS1 1 CGA CONECT HAS2 1 CGA CONECT HAV1 1 CHA CONECT HAV2 1 CHA CONECT HAG1 1 CIA CONECT HAG2 1 CIA CONECT HAG3 1 CIA CONECT HB21 1 C2B CONECT HB22 1 C2B CONECT HB31 1 C3B CONECT HB32 1 C3B CONECT HB41 1 C4B CONECT HB42 1 C4B CONECT HB51 1 C5B CONECT HB52 1 C5B CONECT HB61 1 C6B CONECT HB62 1 C6B CONECT HB71 1 C7B CONECT HB72 1 C7B CONECT HB81 1 C8B CONECT HB82 1 C8B CONECT HB91 1 C9B CONECT HB92 1 C9B CONECT HBT1 1 CAB CONECT HBT2 1 CAB CONECT HBE1 1 CBB CONECT HBE2 1 CBB CONECT HBW1 1 CCB CONECT HBW2 1 CCB CONECT HBH1 1 CDB CONECT HBH2 1 CDB CONECT HBF1 1 CEB CONECT HBF2 1 CEB CONECT HBN1 1 CFB CONECT HBN2 1 CFB CONECT HBS1 1 CGB CONECT HBS2 1 CGB CONECT HBV1 1 CHB CONECT HBV2 1 CHB CONECT HBG1 1 CIB CONECT HBG2 1 CIB CONECT HBG3 1 CIB CONECT HG11 1 C1G CONECT HG12 1 C1G CONECT HG2 1 C2G CONECT HG31 1 C3G CONECT HG32 1 C3G CONECT HD1 1 C1D CONECT HD2 1 C2D CONECT HO2D 1 O2D CONECT HD3 1 C3D CONECT HO3D 1 O3D CONECT HD4 1 C4D CONECT HO4D 1 O4D CONECT HD5 1 C5D CONECT HD61 1 C6D CONECT HD62 1 C6D CONECT HE1 1 C1E CONECT HE2 1 C2E CONECT HO2E 1 O2E CONECT HE3 1 C3E CONECT HO3E 1 O3E CONECT HE4 1 C4E CONECT HO4E 1 O4E CONECT HE5 1 C5E CONECT HE61 1 C6E CONECT HE62 1 C6E CONECT HO5E 1 O5E END HET DGD 162 HETNAM DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG) FORMUL DGD C51 H96 O15 RESIDUE DGG 125 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 HC91 HC92 CONECT C8 4 C9 C7 HC81 HC82 CONECT C7 4 C8 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C4 HC51 HC52 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT O17 2 C1 C17 CONECT C17 4 O17 C19 H171 H172 CONECT C19 4 C17 O19 C18 H191 CONECT O19 2 C19 C21 CONECT C21 3 O19 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C39 H291 CONECT C30 4 C29 C39 C31 H301 CONECT C39 4 C29 C30 H391 H392 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT C18 4 C19 OP2 H181 H182 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 C18 P CONECT OP3 1 P CONECT OP4 2 P C40 CONECT C40 4 OP4 C41 H401 H402 CONECT C41 4 C40 O42 C43 H411 CONECT O42 2 C41 H421 CONECT C43 4 C41 O44 H431 H432 CONECT O44 2 C43 H441 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H181 1 C18 CONECT H182 1 C18 xxCONECT HOP1 1 OP1 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H421 1 O42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 O44 END HET DGG 125 HETNAM DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCT HETNAM 2 DGG ANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL FORMUL DGG C39 H75 O10 P1 RESIDUE DGH 21 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C C1 HB CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HD CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HE CONECT C5 3 C4 C6 HF CONECT C6 3 C1 C5 HC CONECT OXT 2 C HG CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 C2 CONECT HD 1 C3 CONECT HE 1 O4 CONECT HF 1 C5 CONECT HC 1 C6 CONECT HG 1 OXT END HET DGH 21 HETNAM DGH (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL DGH C8 H9 N1 O3 RESIDUE DGI 42 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET DGI 42 HETNAM DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE FORMUL DGI C10 H15 N5 O10 P2 RESIDUE DGJ 24 CONECT C1 4 C2 N5 H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET DGJ 24 HETSYN DGJ 1-deoxygalactonojirimycin HETNAM DGJ (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol FORMUL DGJ C6 H13 N1 O4 RESIDUE DGL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET DGL 19 HETNAM DGL D-GLUTAMIC ACID FORMUL DGL C5 H9 N1 O4 RESIDUE DGM 22 CONECT C1 3 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DGM 22 HETNAM DGM D-GLUCOPYRANOSYLIUM FORMUL DGM C6 H11 O5 1+ RESIDUE DGN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET DGN 20 HETNAM DGN D-GLUTAMINE FORMUL DGN C5 H10 N2 O3 RESIDUE DGP 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DGP 37 HETNAM DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL DGP C10 H14 N5 O7 P1 RESIDUE DGS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 S CONECT O3 2 C3 C6 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O7 2 S HO7 CONECT O8 1 S CONECT O9 1 S CONECT S 4 O2 O7 O8 O9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET DGS 25 HETNAM DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE FORMUL DGS C6 H10 O8 S1 RESIDUE DGT 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H16 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HO1G 1 O1G xxCONECT HO2G 1 O2G xxCONECT HO1B 1 O1B xxCONECT HO1A 1 O1A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H16 1 N1 END HET DGT 47 HETNAM DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DGT C10 H16 N5 O13 P3 RESIDUE DGU 23 CONECT OAA 1 CAE CONECT OAB 2 CAF HOAB CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT CAE 3 OAA CAF HAE CONECT CAF 4 OAB CAE CAG HAF CONECT CAG 4 CAF CAH OAK HAG CONECT CAH 4 CAG CAI OAL HAH CONECT CAI 4 OAC CAH CAJ HAI CONECT CAJ 3 OAD CAI OAM CONECT OAK 2 CAG HOAK CONECT OAL 2 CAH HOAL CONECT OAM 1 CAJ CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAK 1 OAK CONECT HOAL 1 OAL END HET DGU 23 HETSYN DGU D-Galacturonate HETNAM DGU D-galacturonic acid FORMUL DGU C6 H10 O7 RESIDUE DGX 119 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C1X CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C1X 4 O3 C2X O5X H1X CONECT C1Y 4 C2Y O4X O5Y H1Y CONECT C1Z 4 C2Z O4Y O5Z H1Z CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 H21 H21A CONECT O21 2 C21 C23 CONECT C22 3 C20 C23 H22 CONECT C23 3 O21 C22 O23 CONECT O23 1 C23 CONECT C2X 4 C1X C3X H2X H2XA CONECT C2Y 4 C1Y C3Y H2Y H2YA CONECT C2Z 4 C1Z C3Z H2Z H2ZA CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HO3X CONECT C3Y 4 C2Y O3Y C4Y H3Y CONECT O3Y 2 C3Y HO3Y CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z HO3Z CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1Y C4X CONECT C4Y 4 C3Y O4Y C5Y H4Y CONECT O4Y 2 C1Z C4Y CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z HO4Z CONECT C5X 4 C4X O5X C6X H5X CONECT O5X 2 C1X C5X CONECT C5Y 4 C4Y O5Y C6Y H5Y CONECT O5Y 2 C1Y C5Y CONECT C5Z 4 C4Z O5Z C6Z H5Z CONECT O5Z 2 C1Z C5Z CONECT C6X 4 C5X H6X H6XA H6XB CONECT C6Y 4 C5Y H6Y H6YA H6YB CONECT C6Z 4 C5Z H6Z H6ZA H6ZB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H1X 1 C1X CONECT H1Y 1 C1Y CONECT H1Z 1 C1Z CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H2X 1 C2X CONECT H2XA 1 C2X CONECT H2Y 1 C2Y CONECT H2YA 1 C2Y CONECT H2Z 1 C2Z CONECT H2ZA 1 C2Z CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT H3Y 1 C3Y CONECT HO3Y 1 O3Y CONECT H3Z 1 C3Z CONECT HO3Z 1 O3Z CONECT H4X 1 C4X CONECT H4Y 1 C4Y CONECT H4Z 1 C4Z CONECT HO4Z 1 O4Z CONECT H5X 1 C5X CONECT H5Y 1 C5Y CONECT H5Z 1 C5Z CONECT H6X 1 C6X CONECT H6XA 1 C6X CONECT H6XB 1 C6X CONECT H6Y 1 C6Y CONECT H6YA 1 C6Y CONECT H6YB 1 C6Y CONECT H6Z 1 C6Z CONECT H6ZA 1 C6Z CONECT H6ZB 1 C6Z END HET DGX 119 HETNAM DGX DIGOXIN FORMUL DGX C41 H64 O14 RESIDUE DGY 13 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 H3 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 H4 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 O4 END HET DGY 13 HETNAM DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID FORMUL DGY C3 H6 O4 RESIDUE DGZ 141 CONECT C1 2 C2 H1 CONECT N1 3 C6 C7 HN1 CONECT O1 1 C6 CONECT C2 2 C1 C3 CONECT N2 3 C11 C12 HN2 CONECT O2 1 C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C13 C28 HN3 CONECT O3 1 C19 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C33 C34 HN4 CONECT O4 1 C28 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C35 C47 HN5 CONECT O5 2 C29 C30 CONECT C6 3 N1 O1 C5 CONECT N6 3 C49 HN6 HN6A CONECT O6 2 C31 C32 CONECT C7 4 N1 C8 H7 H7A CONECT N7 3 C57 HN7 HN7A CONECT O7 1 C34 CONECT C8 4 C7 C9 H8 H8A CONECT O8 1 C47 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C48 HO9 CONECT C10 4 C9 C11 H10 H10A CONECT O10 1 C57 CONECT C11 4 N2 C10 C57 H11 CONECT C12 3 N2 O2 C13 CONECT C13 4 N3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C27 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C26 CONECT C19 3 O3 C18 C20 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C18 C27 H26 CONECT C27 3 C15 C26 H27 CONECT C28 3 N3 O4 C29 CONECT C29 4 O5 C28 H29 H29A CONECT C30 4 O5 C31 H30 H30A CONECT C31 4 O6 C30 H31 H31A CONECT C32 4 O6 C33 H32 H32A CONECT C33 4 N4 C32 H33 H33A CONECT C34 3 N4 O7 C35 CONECT C35 4 N5 C34 C36 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C46 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 C46 CONECT C46 3 C37 C45 H46 CONECT C47 3 N5 O8 C48 CONECT C48 4 O9 C47 C49 H48 CONECT C49 4 N6 C48 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 3 C50 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT C57 3 N7 O10 C11 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 END HET DGZ 141 HETNAM DGZ N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-c HETNAM 2 DGZ arbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19- HETNAM 3 DGZ tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentaco HETNAM 4 DGZ san-25-yl)hex-5-ynamide FORMUL DGZ C57 H67 N7 O10 RESIDUE DH1 47 CONECT C16 4 O1 H161 H162 H163 CONECT O1 2 C16 C2' CONECT C2' 3 O1 C3' C1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C52 CONECT C52 4 O5' C1 H521 H522 CONECT C1 4 C52 C3 H11 H12 CONECT C3 4 C1 C7 H31 H32 CONECT C7 4 C3 C8 H71 H72 CONECT C8 3 C7 O9 O10 CONECT O9 2 C8 HO9 CONECT O10 1 C8 CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2' C6' C51 CONECT C51 4 C1' C5 H511 H512 CONECT C5 3 C51 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N4 CONECT N4 3 C4 HN41 HN42 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H521 1 C52 CONECT H522 1 C52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H6' 1 C6' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DH1 47 HETNAM DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PY HETNAM 2 DH1 RIMIDINE FORMUL DH1 C17 H22 N4 O4 RESIDUE DH2 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 HB CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 4 C9 C11 O27 HD CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 H23 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 HC CONECT O30 2 C2 HA CONECT H1 1 C1 CONECT HB 1 C5 CONECT HD 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H27 1 O27 CONECT HC 1 O29 CONECT HA 1 O30 END HET DH2 34 HETSYN DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN HETNAM DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI HETNAM 2 DH2 HYDRO-4H-CHROMEN-4-ONE FORMUL DH2 C15 H12 O7 RESIDUE DH3 49 CONECT N4 3 C4 HN41 HN42 CONECT C4 3 N4 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C51 CONECT C51 4 C5 C1' H511 H512 CONECT C1' 3 C51 C6' C2' CONECT C6' 3 C1' C52 H6' CONECT C52 3 C6' C53 C4' CONECT C53 2 C52 C54 CONECT C54 2 C53 C1 CONECT C1 4 C54 C3 H11 H12 CONECT C3 4 C1 C7 H31 H32 CONECT C7 4 C3 C8 H71 H72 CONECT C8 3 C7 O10 O9 CONECT O10 1 C8 CONECT O9 2 C8 HO9 CONECT C4' 3 C52 O5 C3' CONECT O5 2 C4' C5' CONECT C5' 4 O5 H5'1 H5'2 H5'3 CONECT C3' 3 C4' O4 C2' CONECT O4 2 C3' C4B CONECT C4B 4 O4 H4'1 H4'2 H4'3 CONECT C2' 3 C1' C3' H2' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H6' 1 C6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H4'3 1 C4B CONECT H2' 1 C2' END HET DH3 49 HETNAM DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNY HETNAM 2 DH3 L)]BENZYL PYRIMIDINE FORMUL DH3 C19 H22 N4 O4 RESIDUE DH4 47 CONECT C 3 O CA H1 CONECT N 2 CA CAC CONECT O 1 C CONECT CA 4 C N H2 C6 CONECT CAC 3 N NAL H4 CONECT CAE 4 CAF CAG H5 H6 CONECT CAF 4 CAE CAH H7 H8 CONECT CAG 4 CAE CAI H9 H10 CONECT CAH 4 CAF CAJ H11 H12 CONECT CAI 4 CAG NAL H13 H14 CONECT CAJ 4 CAH NAL H15 H16 CONECT NAL 3 CAC CAI CAJ CONECT H1 1 C CONECT H2 1 CA CONECT H4 1 CAC CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT N1 3 C3 C6 H3 CONECT C3 4 N1 C4 H18 C5 CONECT C4 4 C3 S1 C1 C2 CONECT S1 2 C4 C6 CONECT C6 4 CA N1 S1 H24 CONECT H3 1 N1 CONECT H18 1 C3 CONECT H24 1 C6 CONECT C1 4 C4 H17 H20 H21 CONECT C2 4 C4 H22 H23 H25 CONECT H17 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H25 1 C2 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 H26 CONECT O2 1 C5 CONECT H26 1 O1 END HET DH4 47 HETSYN DH4 Mecillinam, bound form HETNAM DH4 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethy HETNAM 2 DH4 l]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL DH4 C15 H25 N3 O3 S1 RESIDUE DH7 76 CONECT C1 4 C24 H1 H2 H3 CONECT C2 4 C24 H4 H5 H6 CONECT C3 4 C25 H7 H8 H9 CONECT C4 4 C26 H10 H11 H12 CONECT C5 4 C27 H13 H14 H15 CONECT C6 4 C28 H16 H17 H18 CONECT C7 4 C29 H19 H20 H21 CONECT C8 3 C9 C10 H22 CONECT C9 3 C8 C11 H23 CONECT C10 2 C8 C26 CONECT C11 2 C9 C27 CONECT C12 3 C16 C24 H24 CONECT C13 3 C17 C25 H25 CONECT C14 3 C18 C28 H26 CONECT C15 3 C19 C29 H27 CONECT C16 4 C12 C22 H28 H29 CONECT C17 4 C13 C23 H30 H31 CONECT C18 4 C14 C20 H32 H33 CONECT C19 4 C15 C21 H34 H35 CONECT C20 4 C18 C26 H36 H37 CONECT C21 4 C19 C27 H38 H39 CONECT C22 4 C16 C28 H40 H41 CONECT C23 4 C17 C29 H42 H43 CONECT C24 3 C1 C2 C12 CONECT C25 3 C3 C13 C30 CONECT C26 3 C4 C10 C20 CONECT C27 3 C5 C11 C21 CONECT C28 3 C6 C14 C22 CONECT C29 3 C7 C15 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT C30 4 C25 H44 H45 H46 CONECT H44 1 C30 CONECT H45 1 C30 CONECT H46 1 C30 END HET DH7 76 HETSYN DH7 dehydrosqualene HETNAM DH7 (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2, HETNAM 2 DH7 6,10,11,13,14,18,22-octaene FORMUL DH7 C30 H46 RESIDUE DH8 71 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBG CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAH HAA HAAA HAAB CONECT CAB 4 CAT HAB HABA HABB CONECT OAC 1 CAT CONECT CAH 3 CAA CAU HAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAJ CAX HAL CONECT CAN 4 CBC CBD HAN HANA CONECT CAO 4 CBF CBK HAO HAOA CONECT NAP 3 CAV CAW HNAP CONECT OAQ 2 CAT CBH CONECT CAT 3 CAB OAC OAQ CONECT CAU 3 CAH CBC CBG CONECT CAV 4 NAP CBD CBK HAV CONECT CAW 3 CAK NAP CAX CONECT CAX 3 CAL CAW CBK CONECT CBC 4 CAN CAU CBI HBC CONECT CBD 4 CAN CAV NBJ HBD CONECT CBF 4 CAO CBI NBJ HBF CONECT CBG 4 O1 CAU NBJ HBG CONECT CBH 4 OAQ CBI CBK HBH CONECT CBI 4 CBC CBF CBH HBI CONECT NBJ 3 CBD CBF CBG CONECT CBK 4 CAO CAV CAX CBH CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAV 1 CAV CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI END HET DH8 71 HETNAM DH8 (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyrano HETNAM 2 DH8 syloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate FORMUL DH8 C27 H34 N2 O8 RESIDUE DH9 91 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C2' H171 H172 CONECT C2' 4 C17 C1' C3' H2' CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' O4' C6' H5' CONECT O4' 2 C5' C23 CONECT C23 3 O4' O5' C24 CONECT O5' 1 C23 CONECT C24 4 C23 C26 N1' H24 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT N1' 3 C24 C25 HN1' CONECT C25 3 N1' O6' H25 CONECT O6' 1 C25 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5' 1 C5' CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN1' 1 N1' CONECT H25 1 C25 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET DH9 91 HETNAM DH9 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXY HETNAM 2 DH9 HEXADECANOIC ACID FORMUL DH9 C29 H55 N1 O6 RESIDUE DHA 11 CONECT N 3 CA H H2 CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET DHA 11 HETSYN DHA 2,3-DIDEHYDROALANINE HETNAM DHA 2-AMINO-ACRYLIC ACID FORMUL DHA C3 H5 N1 O2 RESIDUE DHB 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET DHB 17 HETNAM DHB 3,4-DIHYDROXYBENZOIC ACID FORMUL DHB C7 H6 O4 RESIDUE DHC 21 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C1' HC3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' H4' CONECT O3' 2 C3' H3' CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H4' 1 O4' CONECT H3' 1 O3' CONECT HO2 1 O2 END HET DHC 21 HETSYN DHC 3,4-DIHYDROXYCINNAMIC ACID HETNAM DHC CAFFEIC ACID FORMUL DHC C9 H8 O4 RESIDUE DHD 15 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 O51 O52 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT O51 2 C5 HO5 CONECT O52 1 C5 CONECT O4 1 C4 CONECT O2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O12 CONECT HO5 1 O51 END HET DHD 15 HETNAM DHD 2,4-DIOXO-PENTANEDIOIC ACID FORMUL DHD C5 H4 O6 RESIDUE DHE 81 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B OMB C3B CONECT OMB 1 C2B CONECT C3B 4 C2B CGB CAB C4B CONECT CGB 4 C3B HGB1 HGB2 HGB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 3 CAB O1B O2B CONECT O1B 1 CBB CONECT O2B 2 CBB H2B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C OMC C3C CONECT OMC 1 C2C CONECT C3C 4 C2C CGC CAC C4C CONECT CGC 4 C3C HGC1 HGC2 HGC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 3 CAC O1C O2C CONECT O1C 1 CBC CONECT O2C 2 CBC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HGB1 1 CGB CONECT HGB2 1 CGB CONECT HGB3 1 CGB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT H2B 1 O2B CONECT HGC1 1 CGC CONECT HGC2 1 CGC CONECT HGC3 1 CGC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT H2C 1 O2C CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET DHE 81 HETNAM DHE HEME D FORMUL DHE C34 H32 Fe1 N4 O10 RESIDUE DHF 53 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DHF 53 HETNAM DHF DIHYDROFOLIC ACID FORMUL DHF C19 H21 N7 O6 RESIDUE DHG 70 CONECT C1 3 C2 O1 N CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT O1 1 C1 CONECT N 3 C1 CH2 HN CONECT CH1 4 CH2 O3P HH11 HH12 CONECT CH2 4 N CH1 CH3 HH2 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 4 CH3 CH5 HH41 HH42 CONECT CH5 4 CH4 CH6 HH51 HH52 CONECT CH6 4 CH5 HH61 HH62 HH63 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 CH1 P CONECT P 4 O1P O2P O3P OG1 CONECT OG1 2 P CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 HG21 HG22 CONECT OG2 2 CG2 HOG2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN 1 N CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH2 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH41 1 CH4 CONECT HH42 1 CH4 CONECT HH51 1 CH5 CONECT HH52 1 CH5 CONECT HH61 1 CH6 CONECT HH62 1 CH6 CONECT HH63 1 CH6 xxCONECT HOP2 1 O2P CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HOG2 1 OG2 END HET DHG 70 HETNAM DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ES HETNAM 2 DHG TER FORMUL DHG C20 H42 N1 O6 P1 RESIDUE DHH 27 CONECT NP1 3 C02 HP11 HP12 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 O1 O2 H10 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT HP11 1 NP1 CONECT HP12 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET DHH 27 HETNAM DHH (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID FORMUL DHH C7 H15 N1 O4 RESIDUE DHI 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET DHI 21 HETNAM DHI D-HISTIDINE FORMUL DHI C6 H10 N3 O2 1+ RESIDUE DHJ 26 CONECT O2 1 C3 CONECT C3 3 O2 O4 C1 CONECT O4 2 C3 HO4 CONECT C1 4 C3 C7 H2 H1 CONECT C7 4 C1 P1 H3 H7 CONECT P1 4 C7 O6 O7 C6 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT C6 4 P1 C5 H61 H62 CONECT C5 3 C6 O5 C4 CONECT O5 1 C5 CONECT C4 4 C5 C2 H41 H42 CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT HO4 1 O4 CONECT H2 1 C1 CONECT H3 1 C7 xxCONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H7 1 C7 END HET DHJ 26 HETSYN DHJ 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID HETNAM DHJ 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC AC HETNAM 2 DHJ ID FORMUL DHJ C7 H11 O7 P1 RESIDUE DHK 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 O5 H5 CONECT C1 4 C2 C6 C H1 CONECT C6 4 C5 C1 H6C1 H6C2 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HC CONECT O5 2 C5 HB CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HC 1 O2 CONECT HB 1 O5 END HET DHK 22 HETNAM DHK 3-DEHYDROSHIKIMATE FORMUL DHK C7 H10 O5 RESIDUE DHL 11 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HS CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HS 1 SG END HET DHL 11 HETSYN DHL 2,3-DESHYDROLANTHIONINE HETNAM DHL 2-AMINO-ETHANETHIOL FORMUL DHL C2 H7 N1 S1 RESIDUE DHM 31 CONECT C7 3 C6 H72 H71 CONECT C6 3 C7 C5 H61 CONECT C5 4 C6 C4 C10 H5 CONECT C4 4 C5 C3 H42 H41 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 4 C2 C8 C9 O1 CONECT C8 4 C1 H83 H82 H81 CONECT C9 4 C1 H93 H92 H91 CONECT C10 4 C5 H103 H102 H101 CONECT O1 2 C1 H1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H1 1 O1 END HET DHM 31 HETNAM DHM 2,6-DIMETHYL-7-OCTEN-2-OL FORMUL DHM C10 H20 O1 RESIDUE DHN 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG OG HD1 HD2 CONECT OG 2 CD HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HOG 1 OG CONECT HXT 1 OXT END HET DHN 20 HETNAM DHN 5-HYDROXY NORVALINE FORMUL DHN C5 H11 N1 O3 RESIDUE DHO 68 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 HC7 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HC7 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 O26 END HET DHO 68 HETNAM DHO DEOXYCHOLIC ACID FORMUL DHO C24 H40 O4 RESIDUE DHP 41 CONECT N1 3 C2 C3 HN1 CONECT C1 3 O3 C2 C4 CONECT O3 2 C1 HO3 CONECT C2 3 N1 C1 O2 CONECT O2 1 C2 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 3 C1 C3 C5 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DHP 41 HETNAM DHP 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE FORMUL DHP C14 H23 N1 O3 RESIDUE DHQ 23 CONECT C1 3 O N2 C8A CONECT O 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C4A H41 H42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C5 H91 H92 H93 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DHQ 23 HETNAM DHQ 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE FORMUL DHQ C10 H11 N1 O1 RESIDUE DHR 18 CONECT N2 1 C2 CONECT C2 2 N2 C1 CONECT C3 3 C4 C8 C1 CONECT C4 3 C3 C5 H4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C1 4 C2 C3 O1 H1 CONECT O1 2 C1 HO1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HO1 1 O1 END HET DHR 18 HETNAM DHR (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE FORMUL DHR C8 H7 N1 O2 RESIDUE DHS 22 CONECT N 3 C3 HN1 HN2 CONECT C1 3 C6 C7 C2 CONECT C3 4 N C4 C2 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT C2 3 C1 C3 H2 CONECT O2 2 C4 HO2 CONECT O3 2 C5 HO3 CONECT O4 1 C7 CONECT O5 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET DHS 22 HETNAM DHS 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE FORMUL DHS C7 H10 N1 O4 1- RESIDUE DHT 51 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET DHT 51 HETNAM DHT 5-ALPHA-DIHYDROTESTOSTERONE FORMUL DHT C19 H30 O2 RESIDUE DHU 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET DHU 36 HETNAM DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE FORMUL DHU C9 H15 N2 O9 P1 RESIDUE DHV 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 OG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG3 2 CB HOG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOG3 1 OG3 CONECT HXT 1 OXT END HET DHV 20 HETSYN DHV D-beta-hydroxyvaline HETNAM DHV 3-hydroxy-D-valine FORMUL DHV C5 H11 N1 O3 RESIDUE DHY 20 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DHY 20 HETNAM DHY 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID FORMUL DHY C8 H8 O4 RESIDUE DHZ 30 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET DHZ 30 HETNAM DHZ 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE FORMUL DHZ C9 H14 N2 O5 RESIDUE DI 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 END HET DI 35 HETNAM DI 2'-DEOXYINOSINE-5'-MONOPHOSPHATE FORMUL DI C10 H13 N4 O7 P1 RESIDUE DI1 71 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 N03 H021 H022 CONECT N03 3 C02 C04 C08 CONECT C04 4 N03 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 C09 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 N03 C07 H081 H082 CONECT C09 4 N06 C10 H091 H092 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 4 C15 F17 F18 F19 CONECT F17 1 C16 CONECT F18 1 C16 CONECT F19 1 C16 CONECT C20 3 C13 N21 O40 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 C28 O29 CONECT C28 3 C22 C27 H28 CONECT O29 2 C27 C30 CONECT C30 3 O29 C31 C39 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N37 CONECT C34 3 C33 C35 C39 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 N37 O38 CONECT N37 3 C33 C36 H37 CONECT O38 1 C36 CONECT C39 3 C30 C34 H39 CONECT O40 1 C20 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 C31 CONECT H39 1 C39 CONECT H32 1 C32 CONECT H37 1 N37 CONECT H351 1 C35 CONECT H352 1 C35 END HET DI1 71 HETNAM DI1 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo HETNAM 2 DI1 -2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluorometh HETNAM 3 DI1 yl)benzamide FORMUL DI1 C30 H31 F3 N4 O3 RESIDUE DI2 64 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT C6 4 C7 C8 N2 H6 CONECT C7 3 C6 N O2 CONECT C8 4 C6 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT C11 3 C13 N2 O3 CONECT C12 4 C13 C20 H121 H122 CONECT C13 4 C11 C12 N3 H13 CONECT C14 3 C15 N3 O4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C12 C19 C21 CONECT C21 3 C16 C20 H21 CONECT N 3 C C7 HN CONECT N1 3 C5 HN11 HN12 CONECT N2 3 C6 C10 C11 CONECT N3 3 C13 C14 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C7 CONECT O3 1 C11 CONECT O4 1 C14 CONECT H 1 C CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI2 64 HETNAM DI2 AC-(D)PHE-PRO-BOROLYS-OH FORMUL DI2 C21 H33 B1 N4 O5 RESIDUE DI3 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 N1 N2 CONECT C7 4 C8 C9 N3 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N3 H111 H112 CONECT C12 3 C14 N3 O3 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N4 H14 CONECT C15 3 C16 N4 O4 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N 3 C C8 HN CONECT N1 2 C6 HN1 CONECT N2 3 C6 HN21 HN22 CONECT N3 3 C7 C11 C12 CONECT N4 3 C14 C15 HN4 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C8 CONECT O3 1 C12 CONECT O4 1 C15 CONECT H 1 C CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HO 1 O CONECT HO1 1 O1 END HET DI3 67 HETNAM DI3 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH FORMUL DI3 C22 H34 B1 N5 O5 RESIDUE DI4 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C9 N2 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N2 H111 H112 CONECT C12 3 C14 N2 O3 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N3 H14 CONECT C15 3 C16 N3 O4 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N 3 C C8 HN CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C7 C11 C12 CONECT N3 3 C14 C15 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C8 CONECT O3 1 C12 CONECT O4 1 C15 CONECT H 1 C CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI4 67 HETNAM DI4 AC-(D)PHE-PRO-BOROHOMOLYS-OH FORMUL DI4 C22 H35 B1 N4 O5 RESIDUE DI5 61 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N1 H41 H42 CONECT C6 3 C5 N O2 CONECT C5 4 C6 C7 N2 H5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N2 H91 H92 CONECT C10 3 C12 N2 O3 CONECT C11 4 C12 C19 H111 H112 CONECT C12 4 C10 C11 N3 H12 CONECT C13 3 C14 N3 O4 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C18 C20 CONECT C20 3 C15 C19 H20 CONECT N 3 C C6 HN CONECT N1 3 C4 HN11 HN12 CONECT N2 3 C5 C9 C10 CONECT N3 3 C12 C13 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C6 CONECT O3 1 C10 CONECT O4 1 C13 CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI5 61 HETNAM DI5 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH FORMUL DI5 C20 H31 B1 N4 O5 RESIDUE DI6 20 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 N4 C6 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O5 CONECT O5 1 C5 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO10 1 O10 END HET DI6 20 HETNAM DI6 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID FORMUL DI6 C6 H8 N2 O4 RESIDUE DI9 35 CONECT CAB 4 CAJ CAC HAB1 HAB2 CONECT CAJ 4 CAB CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAC HAL1 HAL2 CONECT CAC 4 CAB CAL OAD HAC CONECT OAD 2 CAC PAE CONECT PAE 4 OAD NAM OAA OAF CONECT NAM 3 PAE HAM1 HAM2 CONECT OAA 1 PAE CONECT OAF 2 PAE CAG CONECT CAG 4 OAF CAH CAN HAG CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAO HAI1 HAI2 CONECT CAO 4 CAI CAN HAO1 HAO2 CONECT CAN 4 CAG CAO HAN1 HAN2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 CAC CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAG 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN END HET DI9 35 HETNAM DI9 DICYCLOPENTYL PHOSPHORAMIDATE FORMUL DI9 C10 H20 N1 O3 P1 RESIDUE DIA 30 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N8 HC81 HC82 CONECT N8 3 C8 HN81 HN82 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DIA 30 HETSYN DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAM HETSYN 2 DIA INE HETNAM DIA OCTANE 1,8-DIAMINE FORMUL DIA C8 H20 N2 RESIDUE DIB 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND HE11 HE12 HE13 CONECT CE2 4 ND HE21 HE22 HE23 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET DIB 21 HETNAM DIB 3-AMINO-(DIMETHYLPROPYLAMINE) FORMUL DIB C5 H14 N2 RESIDUE DIC 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 O1 CONECT O7 1 C7 CONECT C8 3 C3 C9 CL1 CONECT C9 3 C8 O1 CL2 CONECT O1 2 C7 C9 CONECT CL1 1 C8 CONECT CL2 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET DIC 17 HETNAM DIC 3,4-DICHLOROISOCOUMARIN FORMUL DIC C9 H4 Cl2 O2 RESIDUE DID 52 CONECT C4 3 C5 C3 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C9 3 C4 N1 N2 CONECT N1 3 C9 HN11 HN12 CONECT N2 2 C9 HN2 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C10 H81 H82 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C8' H111 H112 CONECT C8' 4 C11 C7' H8'1 H8'2 CONECT C7' 4 C8' O1' H7'1 H7'2 CONECT O1' 2 C7' C1' CONECT C1' 3 O1' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' C9' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C9' 3 C4' N1' N2' CONECT N1' 3 C9' H1'1 H1'2 CONECT N2' 2 C9' H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1 1 N2' END HET DID 52 HETNAM DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE FORMUL DID C20 H26 N4 O2 RESIDUE DIE 25 CONECT C10 4 C9 H10 H10A H10B CONECT C9 4 C10 C6 H9 H9A CONECT C6 3 C9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO1 1 O1 END HET DIE 25 HETNAM DIE 2,6-diethylphenol FORMUL DIE C10 H14 O1 RESIDUE DIF 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 C8 HN1 CONECT C7 3 C8 C12 C13 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 C14 H131 H132 CONECT C14 3 C13 O1 O2 CONECT O1 2 C14 HO1 CONECT O2 1 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO1 1 O1 END HET DIF 30 HETSYN DIF DICLOFENAC HETNAM DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID FORMUL DIF C14 H11 Cl2 N1 O2 RESIDUE DIG 24 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N5 3 C2 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DIG 24 HETNAM DIG 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL FORMUL DIG C6 H13 N1 O4 RESIDUE DIH 38 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 4 C4' N1' H6'1 H6'2 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C6' C2' C10 H1' CONECT C10 4 N1' C9 H101 H102 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 4 N7 C6 C4 H5 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 C9 C5 N3 H4 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 END HET DIH 38 HETSYN DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-H, HETSYN 2 DIH (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4-HYDROXYME HETSYN 3 DIH THYL-PYRROLIDIN-3-OL HETNAM DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO HETNAM 2 DIH -3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM FORMUL DIH C12 H19 N4 O3 1+ RESIDUE DII 28 CONECT P1 4 O1 O2 O3 C7 CONECT O1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT O3 2 P1 C4 CONECT C4 4 O3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 P1 H71 H72 H73 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET DII 28 HETNAM DII METHYLPHOSPHONIC ACID DIISOPROPYL ESTER FORMUL DII C7 H17 O3 P1 RESIDUE DIK 46 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C9 C11 N1 CONECT N1 3 C12 C13 HN1 CONECT C13 3 N1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O3 O4 CONECT O3 1 C17 CONECT O4 2 C17 HO4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT C18 4 C2 H21 H22 H23 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO4 1 O4 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 END HET DIK 46 HETNAM DIK 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxop HETNAM 2 DIK entanoic acid FORMUL DIK C18 H23 N1 O4 RESIDUE DIL 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET DIL 22 HETNAM DIL D-ISOLEUCINE FORMUL DIL C6 H13 N1 O2 RESIDUE DIM 46 CONECT O1 1 C1 CONECT C1 3 O1 N1 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C4 CONECT N2 2 C2 C3 CONECT C3 3 N2 N3 C6 CONECT N3 3 C3 C4 C5 CONECT C4 3 C2 N3 H4 CONECT C5 4 N3 H51 H52 H53 CONECT C6 3 C3 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C7 HN4 CONECT C7 3 N4 N5 C9 CONECT N5 2 C7 C8 CONECT C8 3 N5 N6 C11 CONECT N6 3 C8 C9 C10 CONECT C9 3 C7 N6 H9 CONECT C10 4 N6 H101 H102 H103 CONECT C11 3 C8 O3 N7 CONECT O3 1 C11 CONECT N7 3 C11 C12 HN7 CONECT C12 4 N7 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 N9 N8 CONECT N9 3 C14 HN91 HN92 CONECT N8 3 C14 HN81 HN82 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN7 1 N7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DIM 46 HETNAM DIM DIIMIDAZOLE LEXITROPSIN FORMUL DIM C14 H20 N9 O3 1+ RESIDUE DIN 20 CONECT C1 3 C2 C8 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 H5 CONECT C6 3 O1 C9 C10 CONECT C7 3 C8 C9 H7 CONECT C8 3 C1 C7 H8 CONECT O1 2 C6 HO1 CONECT O2 2 C3 HO2 CONECT C9 3 C6 C7 H9 CONECT C10 3 C1 C5 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H9 1 C9 END HET DIN 20 HETNAM DIN 1,6-DIHYDROXY NAPHTHALENE FORMUL DIN C10 H8 O2 RESIDUE DIO 14 CONECT C1 4 C1' O1 H11 H12 CONECT C2 4 C2' O1 H21 H22 CONECT C1' 4 C1 O1' H1'1 H1'2 CONECT C2' 4 C2 O1' H2'1 H2'2 CONECT O1 2 C1 C2 CONECT O1' 2 C1' C2' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET DIO 14 HETNAM DIO 1,4-DIETHYLENE DIOXIDE FORMUL DIO C4 H8 O2 RESIDUE DIP 34 CONECT N 3 C1 C1' HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DIP 34 HETNAM DIP DIPENTYLAMINE FORMUL DIP C10 H23 N1 RESIDUE DIQ 33 CONECT N1 3 CM C2 C8 CONECT CM 4 N1 HM1 HM2 HM3 CONECT C2 4 N1 C C3 H2 CONECT C 3 C2 O OXT CONECT O 1 C CONECT C3 4 C2 C3A H31 H32 CONECT C3A 4 C3 C4 C7A H3A CONECT C4 4 C3A C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C7A H71 H72 CONECT C7A 4 C3A C7 C8 H7A CONECT C8 4 N1 C7A H81 H82 CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H3A 1 C3A CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H7A 1 C7A CONECT H81 1 C8 CONECT H82 1 C8 CONECT HXT 1 OXT END HET DIQ 33 HETNAM DIQ 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID FORMUL DIQ C11 H19 N1 O2 RESIDUE DIR 21 CONECT CA 4 CB N C HA CONECT CB 4 CA NG HB2 HB3 CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT NG 3 CB CD HG CONECT CD 3 NG NH1 NH2 CONECT OXT 2 C HXT CONECT O 1 C CONECT NH1 2 CD OH1 CONECT NH2 3 CD HH21 HH22 CONECT OH1 2 NH1 HH1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG 1 NG CONECT HXT 1 OXT CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH1 1 OH1 END HET DIR 21 HETSYN DIR DINOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM DIR 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE FORMUL DIR C4 H10 N4 O3 RESIDUE DIS 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET DIS 3 HETNAM DIS DISORDERED SOLVENT FORMUL DIS H2 O1 RESIDUE DIT 104 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 HN7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C18 CONECT C11 3 C10 C15 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C18 4 O10 H181 H182 H183 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 COX H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C1X 3 N2X CHX H1X CONECT N2X 3 C1X C3X CJX CONECT C3X 3 N2X C4X H3X CONECT C4X 3 C3X CCX H4X CONECT C5X 3 C6X CCX H5X CONECT C6X 3 C5X CDX H6X CONECT N7X 3 CDX CEX HN7X CONECT C8X 3 C9X CEX H8X CONECT C9X 3 C8X CAX H9X CONECT CAX 3 C9X OAX CBX CONECT OAX 2 CAX CIX CONECT CBX 3 CAX CFX H11X CONECT CCX 3 C4X C5X CHX CONECT CDX 3 C6X N7X CGX CONECT CEX 3 N7X C8X CFX CONECT CFX 3 CBX CEX CGX CONECT CGX 3 CDX CFX CHX CONECT CHX 3 C1X CCX CGX CONECT CIX 4 OAX HX81 HX82 HX83 CONECT CJX 4 N2X CKX HX91 HX92 CONECT CKX 4 CJX NLX HX01 HX02 CONECT NLX 3 CKX CMX CQX CONECT CMX 4 NLX CNX HX21 HX22 CONECT CNX 4 CMX COX HX31 HX32 CONECT COX 4 C24 CNX CPX H24X CONECT CPX 4 COX CQX HX51 HX52 CONECT CQX 4 NLX CPX HX61 HX62 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H1X 1 C1X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT HN7X 1 N7X CONECT H8X 1 C8X CONECT H9X 1 C9X CONECT H11X 1 CBX CONECT HX81 1 CIX CONECT HX82 1 CIX CONECT HX83 1 CIX CONECT HX91 1 CJX CONECT HX92 1 CJX CONECT HX01 1 CKX CONECT HX02 1 CKX CONECT HX21 1 CMX CONECT HX22 1 CMX CONECT HX31 1 CNX CONECT HX32 1 CNX CONECT H24X 1 COX CONECT HX51 1 CPX CONECT HX52 1 CPX CONECT HX61 1 CQX CONECT HX62 1 CQX END HET DIT 104 HETNAM DIT DITERCALINIUM FORMUL DIT C46 H50 N6 O2 2+ RESIDUE DIU 16 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C H2 CONECT O3 2 C2 H3 CONECT C1 3 C C2 C6 CONECT C2 3 O3 C1 C3 CONECT C3 3 C2 C4 I1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I2 CONECT C6 3 C1 C5 H6 CONECT I1 1 C3 CONECT I2 1 C5 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 END HET DIU 16 HETSYN DIU 2-HYDROXY-3,5-DIIODOBENZOIC ACID HETNAM DIU 2-HYDROXY-3,5-DIIODO-BENZOIC ACID FORMUL DIU C7 H4 I2 O3 RESIDUE DIV 19 CONECT N 3 CA H H2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG1 HB11 HB12 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HXT 1 OXT END HET DIV 19 HETNAM DIV D-ISOVALINE FORMUL DIV C5 H11 N1 O2 RESIDUE DIW 61 CONECT C 3 C3 C30 H CONECT C2 3 C3 C9 C32 CONECT C3 3 C C2 N7 CONECT N7 3 C3 C8 C29 CONECT C8 3 N7 C9 C10 CONECT C9 4 C2 C8 C27 C28 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 N16 C19 CONECT N16 3 C15 C17 C23 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT C23 4 N16 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 S26 H25 H25A CONECT S26 4 C25 O30 O31 O32 CONECT C27 4 C9 H27 H27A H27B CONECT C28 4 C9 H28 H28A H28B CONECT C29 4 N7 H29 H29A H29B CONECT C30 3 C C31 H30 CONECT O30 2 S26 HO30 CONECT C31 3 C30 C32 H31 CONECT O31 1 S26 CONECT C32 3 C2 C31 H32 CONECT O32 1 S26 CONECT H 1 C CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H32 1 C32 END HET DIW 61 HETNAM DIW 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dih HETNAM 2 DIW ydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium FORMUL DIW C26 H29 N2 O3 S1 1+ RESIDUE DIX 29 CONECT N 3 CM C3 HN CONECT CM 4 N HM1 HM2 HM3 CONECT C3 4 N C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C1' H11 H12 CONECT C1' 4 C1 C2' C5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C1' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET DIX 29 HETNAM DIX METHYL(CYCLOPENTYL-PROPYL)AMINE FORMUL DIX C9 H19 N1 RESIDUE DIY 29 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C6 4 N1 C5 H61 H62 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C6 C4 C1' H5 CONECT C1' 4 C5 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET DIY 29 HETNAM DIY 5-BUTYLPIPERIDINE FORMUL DIY C9 H19 N1 RESIDUE DIZ 47 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 N1 H7 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT N1 3 C7 C9 C17 CONECT C9 3 N1 O3 C10 CONECT O3 1 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 I1 C13 CONECT I1 1 C12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N2 CONECT N2 3 C15 C16 HN2 CONECT C16 3 N2 O4 C17 CONECT O4 1 C16 CONECT C17 4 N1 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET DIZ 47 HETSYN DIZ DI-CHLORO-BENZO-DIAZEPINE HETNAM DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1, HETNAM 2 DIZ 2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID FORMUL DIZ C23 H15 Cl2 I1 N2 O4 RESIDUE DJF 61 CONECT B 4 O1 C12 O2' O3' CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT O1 2 B C10 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 O1 C11 H10 H10A CONECT C11 3 C10 C12 C13 CONECT C12 3 B C11 C16 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 B C2' CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 HO21 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 B C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET DJF 61 HETNAM DJF [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylprop HETNAM 2 DJF oxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane- HETNAM 3 DJF 3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien HETNAM 4 DJF e]-8-yl]methyl dihydrogen phosphate FORMUL DJF C20 H24 B1 N5 O10 P1 1- RESIDUE DJK 36 CONECT C51 3 C11 H511 H512 CONECT C11 3 C51 C10 H111 CONECT C10 3 C11 O61 N11 CONECT O61 1 C10 CONECT N11 3 C10 C9 HN11 CONECT C9 3 N11 C8 C13 CONECT C8 3 C9 C7 H8 CONECT C13 3 C9 C17 H13 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C7 N2 CONECT C7 3 C8 C18 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C18 C19 CONECT N1 3 C6 C5 HN1 CONECT C5 3 N1 C4 C20 CONECT C4 3 C5 C3 H4 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C3 H22 CONECT C3 3 C4 C22 BR CONECT BR 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H111 1 C11 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DJK 36 HETNAM DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE FORMUL DJK C17 H13 Br1 N4 O1 RESIDUE DJL 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C30 CONECT C13 3 C8 C12 F23 CONECT CL1 1 C9 CONECT N20 4 C30 HN20 HN2A HN2B CONECT C22 4 C23 H22 H22A H22B CONECT C23 4 C22 C30 H23 H23A CONECT F23 1 C13 CONECT C30 4 C12 N20 C23 H30 CONECT H30 1 C30 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN2B 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET DJL 35 HETNAM DJL (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-amin HETNAM 2 DJL ium FORMUL DJL C15 H16 Cl1 F1 N1 O1 1+ RESIDUE DJN 30 CONECT O7 1 C7 CONECT C7 3 O7 C8 N2 CONECT C8 4 C7 H1 H2 H3 CONECT N2 3 C7 C2 H4 CONECT C2 4 N2 C3 C1 H5 CONECT C3 4 C2 O3 C4 H6 CONECT O3 2 C3 H7 CONECT C4 4 C3 O4 C5 H8 CONECT O4 2 C4 H9 CONECT C5 4 C4 C6 N5 H10 CONECT C6 4 C5 O6 H11 H12 CONECT O6 2 C6 H13 CONECT N5 3 C5 C1 H14 CONECT C1 4 C2 N5 H16 H17 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 O3 CONECT H8 1 C4 CONECT H9 1 O4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O6 CONECT H14 1 N5 CONECT H16 1 C1 CONECT H17 1 C1 END HET DJN 30 HETSYN DJN 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin, DGJNAc HETNAM DJN N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid HETNAM 2 DJN in-3-yl]acetamide FORMUL DJN C8 H16 N2 O4 RESIDUE DJR 77 CONECT C 4 C27 C1 C5 H CONECT O 2 C27 C3 CONECT C27 4 C O O9 H27 CONECT O9 2 C27 C2 CONECT C2 4 O9 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT C3 4 O C5 H31 H32 CONECT C5 4 C C3 O4 H5 CONECT O4 2 C5 C4 CONECT C4 3 O4 O5 N1 CONECT O5 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C8 C7 H6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C14 C10 H12 CONECT C10 3 C9 C12 H10 CONECT C7 4 C6 O6 C15 H7 CONECT O6 2 C7 HO6 CONECT C15 4 C7 N2 H151 H152 CONECT N2 3 C15 S C16 CONECT S 4 N2 O8 O7 C18 CONECT O8 1 S CONECT O7 1 S CONECT C18 3 S C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 O1 C20 CONECT O1 2 C21 C26 CONECT C26 4 O1 H261 H262 H263 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C25 C24 H17 CONECT C25 4 C17 H251 H252 H253 CONECT C24 4 C17 H241 H242 H243 CONECT H 1 C CONECT H27 1 C27 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET DJR 77 HETNAM DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1- HETNAM 2 DJR BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL] HETNAM 3 DJR AMINO}PROPYL]CARBAMATE FORMUL DJR C28 H38 N2 O8 S1 RESIDUE DJT 60 CONECT C1 4 C2 N10 C13 H1 CONECT C2 3 C1 N3 O6 CONECT CL2 1 C16 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C7 C8 CONECT C5 3 C4 N9 H5 CONECT O6 1 C2 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT N9 2 C5 HN9 CONECT N10 3 C1 C11 C24 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 S14 H12 CONECT C13 4 C1 C12 H13 H13A CONECT S14 4 C12 C15 O22 O23 CONECT C15 3 S14 C16 C20 CONECT C16 3 CL2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O22 1 S14 CONECT O23 1 S14 CONECT C24 3 N10 O25 C27 CONECT O25 1 C24 CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 C24 C26 C28 C33 CONECT C28 4 C26 C27 H28 H28A CONECT C29 3 C30 C34 H29 CONECT C30 3 C29 C31 F35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C27 C32 C34 CONECT C34 3 C29 C33 H34 CONECT F35 1 C30 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT HN9 1 N9 END HET DJT 60 HETNAM DJT (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl HETNAM 2 DJT )cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyr HETNAM 3 DJT rolidine-2-carboxamide FORMUL DJT C25 H25 Cl1 F1 N3 O4 S1 RESIDUE DJZ 64 CONECT O1 2 C2 C8 CONECT C2 3 O1 N3 C7 CONECT N3 2 C2 C6 CONECT N4 2 C5 C6 CONECT C5 3 N4 C7 H5 CONECT C6 3 N3 N4 N17 CONECT C7 3 C2 C5 H7 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C9 H15 H15A H15B CONECT C16 2 C11 N24 CONECT N17 3 C6 C18 HN17 CONECT C18 4 N17 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT N24 1 C16 CONECT C25 4 N21 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 S32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT S32 4 C29 O33 O34 C35 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C35 4 S32 H35 H35A H35B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET DJZ 64 HETNAM DJZ 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperi HETNAM 2 DJZ din-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile FORMUL DJZ C26 H29 N5 O3 S1 RESIDUE DK1 21 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 N1 C3 CONECT N1 2 C1 C10 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 HO3 CONECT C3 3 C1 C4 H3 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT H3 1 C3 END HET DK1 21 HETSYN DK1 DCKA, 5,7-DICHLOROKYNURENIC ACID HETNAM DK1 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID FORMUL DK1 C10 H5 Cl2 N1 O3 RESIDUE DK2 39 CONECT O11 1 C7 CONECT C7 3 O11 C5 N8 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 C9 CONECT C3 3 C4 C2 H3 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C23 CONECT C23 3 C2 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT N8 3 C7 C9 C12 CONECT C9 3 C4 N8 O10 CONECT O10 1 C9 CONECT C12 4 N8 C13 C16 H12 CONECT C13 3 C12 O14 O15 CONECT O14 2 C13 HO14 CONECT O15 1 C13 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O26 C21 CONECT O26 2 C20 HO26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO24 1 O24 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO26 1 O26 CONECT H21 1 C21 CONECT H22 1 C22 END HET DK2 39 HETNAM DK2 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOIS HETNAM 2 DK2 OINDOLINE-5-CARBOXYLIC ACID FORMUL DK2 C18 H13 N1 O7 RESIDUE DK3 42 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 O1 H13 H13A H13B CONECT C11 4 C12 C10 H11 H11A CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O1 O2 CONECT O1 2 C13 C1 CONECT O2 1 C1 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C11 C9 H10 H10A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET DK3 42 HETNAM DK3 methyl (3S)-3-hydroxydodecanoate FORMUL DK3 C13 H26 O3 RESIDUE DK4 32 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 F8 C9 CONECT F8 1 C8 CONECT C9 3 N2 C8 O9 CONECT O9 1 C9 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 END HET DK4 32 HETNAM DK4 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyri HETNAM 2 DK4 midine-2,4(1H,3H)-dione FORMUL DK4 C10 H12 F2 N2 O6 RESIDUE DK5 44 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C9 C10 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT N3 3 C9 C11 HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 N3 C8 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT C11 3 N3 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET DK5 44 HETNAM DK5 1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4 HETNAM 2 DK5 -[(phenylcarbonyl)amino]pyrimidin-2(1H)-one FORMUL DK5 C17 H18 F1 N3 O5 RESIDUE DKA 32 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2 1 O2 END HET DKA 32 HETNAM DKA DECANOIC ACID FORMUL DKA C10 H20 O2 RESIDUE DKD 48 CONECT CAK 3 CAG CAX HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAX 3 CAK CAL CAS CONECT CAS 4 CAX CAZ HAS HASA CONECT CAZ 4 CAS CAU OAT HAZ CONECT CAU 3 CAZ OAB OAA CONECT OAB 1 CAU CONECT OAA 2 CAU HOAA CONECT OAT 2 CAZ CAY CONECT CAY 3 OAT CAP CAO CONECT CAP 3 CAY CAN HAP CONECT CAN 3 CAP CAW HAN CONECT CAO 3 CAY CAM HAO CONECT CAM 3 CAO CAW HAM CONECT CAW 3 CAN CAM CAR CONECT CAR 4 CAW CAQ HAR HARA CONECT CAQ 4 CAR CAV HAQ HAQA CONECT CAV 3 CAQ CAI CAJ CONECT CAI 3 CAV CAE HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAV CAF HAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAZ 1 CAZ CONECT HOAA 1 OAA CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ END HET DKD 48 HETNAM DKD (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid FORMUL DKD C23 H22 O3 RESIDUE DKI 41 CONECT FAF 1 CAU CONECT CAU 3 FAF CAI CAZ CONECT CAI 3 CAU CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAJ FAG CAZ CONECT FAG 1 CAV CONECT CAZ 3 CAU CAV NAQ CONECT NAQ 3 CAZ CAS HAQ CONECT CAS 3 NAQ SAE NBA CONECT SAE 1 CAS CONECT NBA 3 CAS NAP CAT CONECT NAP 2 NBA CAX CONECT CAT 3 NBA NAA NAO CONECT NAA 3 CAT HAA1 HAA2 CONECT NAO 2 CAT CAX CONECT CAX 3 NAP NAO NAR CONECT NAR 3 CAX CAW HAR CONECT CAW 3 NAR CAL CAK CONECT CAL 3 CAW CAN HAL CONECT CAN 3 CAL CAY HAN CONECT CAK 3 CAW CAM HAK CONECT CAM 3 CAK CAY HAM CONECT CAY 3 CAN CAM SBB CONECT SBB 4 CAY OAC OAD NAB CONECT OAC 1 SBB CONECT OAD 1 SBB CONECT NAB 3 SBB HAB1 HAB2 CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAR 1 NAR CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET DKI 41 HETSYN DKI CDK 1/2 INHIBITOR HETNAM DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLU HETNAM 2 DKI OROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE FORMUL DKI C15 H13 F2 N7 O2 S2 RESIDUE DKK 51 CONECT C1 3 N2 N3 N4 CONECT O5 2 N4 C6 CONECT C7 4 C6 N8 H7 H7A CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N21 CONECT C19 2 C13 N20 CONECT C22 4 N21 C23 H22 H22A CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C26 H31 CONECT N2 2 C1 HN2 CONECT N3 3 C1 HN3 HN3A CONECT N4 3 C1 O5 HN4 CONECT C6 4 O5 C7 H6 H6A CONECT N8 3 C7 C9 HN8 CONECT O10 1 C9 CONECT C17 3 C12 C16 F18 CONECT F18 1 C17 CONECT N20 1 C19 CONECT N21 3 C16 C22 HN21 CONECT C23 4 C22 F24 F25 C26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT C26 3 C31 C23 N27 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C30 C28 H29 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN8 1 N8 CONECT HN21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 END HET DKK 51 HETNAM DKK N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difl HETNAM 2 DKK uoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamid HETNAM 3 DKK e FORMUL DKK C19 H20 F3 N7 O2 RESIDUE DKT 112 CONECT N 3 CC1 CA1 HN CONECT CC1 3 N OC2 O12 CONECT OC2 2 CC1 CC2 CONECT CC2 4 OC2 CC3 HC21 HC22 CONECT CC3 3 CC2 C2 C5 CONECT C2 3 CC3 C3 H2 CONECT C3 3 C2 C1 H3 CONECT C1 3 C3 C4 H1 CONECT C4 3 C1 C5 H4 CONECT C5 3 CC3 C4 H5 CONECT O12 1 CC1 CONECT CA1 4 N CB1 C7 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CD2 4 CG1 CE2 HD21 HD22 CONECT CE1 4 CD1 CZ1 HE11 HE12 CONECT CE2 4 CD2 CZ1 HE21 HE22 CONECT CZ1 4 CE1 CE2 HZ11 HZ12 CONECT C6 3 O C7 N1 CONECT O 1 C6 CONECT C7 3 CA1 C6 O1 CONECT O1 1 C7 CONECT N1 3 C6 CA2 HN1 CONECT CA2 4 N1 CB2 C8 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 CG2 NE3 HD31 HD32 CONECT NE3 3 CD3 CZ2 HNE CONECT CZ2 3 NE3 NH1 NH2 CONECT NH1 3 CZ2 HH11 HH12 CONECT NH2 2 CZ2 HH21 CONECT C8 3 CA2 O2 N2 CONECT O2 1 C8 CONECT N2 3 C8 CA3 HN2 CONECT CA3 4 N2 C9 CB3 HA3 CONECT C9 3 CA3 O3 N3 CONECT O3 1 C9 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD4 HG31 HG32 CONECT CD4 3 CG3 OE4 OE5 CONECT OE4 2 CD4 HOE CONECT OE5 1 CD4 CONECT N3 3 C9 CA4 HN3 CONECT CA4 4 N3 CB4 C10 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 4 CB4 CD5 CD6 HG4 CONECT CD5 4 CG4 CE6 HD51 HD52 CONECT CD6 4 CG4 CE7 HD61 HD62 CONECT CE6 4 CD5 CZ3 HE61 HE62 CONECT CE7 4 CD6 CZ3 HE71 HE72 CONECT CZ3 4 CE6 CE7 HZ31 HZ32 CONECT C10 3 CA4 OT OXT CONECT OT 1 C10 CONECT OXT 2 C10 HXT CONECT HN 1 N CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ11 1 CZ1 CONECT HZ12 1 CZ1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HNE 1 NE3 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HOE 1 OE4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HG4 1 CG4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HE61 1 CE6 CONECT HE62 1 CE6 CONECT HE71 1 CE7 CONECT HE72 1 CE7 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HXT 1 OXT END HET DKT 112 HETNAM DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2 HETNAM 2 DKT -OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBO HETNAM 3 DKT XY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID FORMUL DKT C38 H57 N7 O10 RESIDUE DKX 32 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 O9 CONECT O9 1 C9 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN2 1 N2 END HET DKX 32 HETNAM DKX 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2, HETNAM 2 DKX 4(1H,3H)-dione FORMUL DKX C10 H13 F1 N2 O6 RESIDUE DKY 45 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C9 C10 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT N3 3 C9 C11 HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 N3 C8 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT C11 3 N3 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET DKY 45 HETNAM DKY 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylca HETNAM 2 DKY rbonyl)amino]pyrimidin-2(1H)-one FORMUL DKY C17 H18 F1 N3 O6 RESIDUE DKZ 33 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C9 C10 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT N3 3 C9 HN3 HN3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 N3 C8 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 END HET DKZ 33 HETNAM DKZ 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrim HETNAM 2 DKZ idin-2(1H)-one FORMUL DKZ C10 H14 F1 N3 O5 RESIDUE DL4 72 CONECT O3 2 C27 HO3 CONECT C27 3 O3 O2 C25 CONECT O2 1 C27 CONECT C25 4 C27 C26 C24 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C8 C13 H14 CONECT C8 4 C14 C7 C9 H8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H1 H1A CONECT C19 4 C10 H19 H19A H19B CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O1 C2 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT HO3 1 O3 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 END HET DL4 72 HETNAM DL4 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid FORMUL DL4 C27 H42 O3 RESIDUE DL6 32 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 C4 O5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT C8 4 C7 N2 H81 H82 CONECT N2 2 C8 N3 CONECT N3 2 N2 N4 CONECT N4 1 N3 CONECT O7 1 C7 CONECT O5 2 C5 C1 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 END HET DL6 32 HETSYN DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE HETNAM DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXY HETNAM 2 DL6 METHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE FORMUL DL6 C8 H14 N4 O6 RESIDUE DL7 72 CONECT O3 1 C27 CONECT C27 3 O3 O2 C25 CONECT O2 2 C27 HO2 CONECT C25 4 C27 C26 C24 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C8 C13 H14 CONECT C8 3 C14 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 4 C7 C5 H6 H6A CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H1 H1A CONECT C19 4 C10 H19 H19A H19B CONECT C5 4 C6 C10 C4 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 3 C4 O1 C2 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT HO2 1 O2 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 END HET DL7 72 HETNAM DL7 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic aci HETNAM 2 DL7 d FORMUL DL7 C27 H42 O3 RESIDUE DL8 46 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C10 CONECT C10 3 C11 C9 N4 CONECT C9 3 C10 N2 H9 CONECT N4 2 C10 N3 CONECT N3 2 N4 N2 CONECT N2 3 C9 N3 C8 CONECT C8 4 N2 C7 H81 H82 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DL8 46 HETNAM DL8 N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCO HETNAM 2 DL8 PYRANOSYLAMINE FORMUL DL8 C16 H20 N4 O6 RESIDUE DLA 12 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C2 HO3 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DLA 12 HETNAM DLA D-LACTIC ACID FORMUL DLA C3 H6 O3 RESIDUE DLD 65 CONECT O11 2 C12 C1B CONECT C12 4 O11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 2 C13 N15 CONECT N15 2 N14 N16 CONECT N16 1 N15 CONECT C1A 4 C2A O4B O5A H1A CONECT C1B 4 O11 C2B O5B H1B CONECT C2A 4 C1A N2A C3A H2A CONECT N2A 3 C2A C7A HN2A CONECT C2B 4 C1B N2B C3B H2B CONECT N2B 3 C2B C7B HN2B CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1A C4B CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C7A 3 N2A O7A C8A CONECT O7A 1 C7A CONECT C7B 3 N2B O7B C8B CONECT O7B 1 C7B CONECT C8A 4 C7A H8A H8AA H8AB CONECT C8B 4 C7B H8B H8BA H8BB CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT HN2A 1 N2A CONECT H2B 1 C2B CONECT HN2B 1 N2B CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H8BB 1 C8B END HET DLD 65 HETNAM DLD 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deo HETNAM 2 DLD xy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranos HETNAM 3 DLD ide FORMUL DLD C18 H31 N5 O11 RESIDUE DLE 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET DLE 22 HETNAM DLE D-LEUCINE FORMUL DLE C6 H13 N1 O2 RESIDUE DLF 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DLF 22 HETNAM DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE FORMUL DLF C6 H12 O4 RESIDUE DLG 41 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C11 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET DLG 41 HETSYN DLG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL HETNAM DLG HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE FORMUL DLG C12 H24 O5 RESIDUE DLI 50 CONECT C4 3 C5 C3 F10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 F13 CONECT C7 4 C8 C3 C9 H7 CONECT C8 4 C7 N11 H81 H82 CONECT C10 4 S1 H101 H102 H103 CONECT C17 3 N16 N18 H17 CONECT C20 3 C14 C19 H20 CONECT C21 3 C19 C23 C27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 S1 CONECT C1 3 C6 C2 F15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C7 C2 CONECT C9 4 C7 C12 N22 H9 CONECT F10 1 C4 CONECT N11 3 C8 C12 C14 CONECT C12 4 C9 N11 H121 H122 CONECT F13 1 C6 CONECT C14 3 C20 N11 N16 CONECT F15 1 C1 CONECT N16 2 C17 C14 CONECT N18 2 C17 C19 CONECT C19 3 C20 C21 N18 CONECT N22 3 C9 H221 H222 CONECT C23 3 C21 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C27 3 C21 C26 H27 CONECT S1 4 C10 C26 O2 O1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 END HET DLI 50 HETNAM DLI (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}- HETNAM 2 DLI 4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE FORMUL DLI C21 H19 F3 N4 O2 S1 RESIDUE DLL 52 CONECT O 1 CAZ CONECT CB 4 CG CAZ HB1C HB2C CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE2 CE1 HZ CONECT P 4 O2P O3P O1P O5' CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O1P 2 P CAZ CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3' CONECT C2' 4 O2' C1' C3' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT CAZ 3 O CB O1P CONECT N6 3 C6 H61N H62N CONECT C4' 4 C5' O4' C3' H4' CONECT N1 2 C6 C2 CONECT C3' 4 O3' C2' C4' HA CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HZ 1 CZ xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 O3' CONECT HA 1 C3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 END HET DLL 52 HETNAM DLL 5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE FORMUL DLL C18 H20 N5 O8 P1 RESIDUE DLN 37 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 N7 H19 CONECT C21 4 C19 H211 H212 H213 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 CAI CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 CAI CONECT C11 2 C12 CAM CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O18 CONECT O18 2 C14 H18 CONECT CAI 3 N8 C4 CAM CONECT CAM 2 C11 CAI CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H18 1 O18 END HET DLN 37 HETNAM DLN 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimid HETNAM 2 DLN in-3-yl]ethynyl}phenol FORMUL DLN C16 H15 N5 O1 RESIDUE DLP 134 CONECT C1 4 C2 O3P HC11 HC12 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 HC31 HC32 CONECT C4 4 C5 O4P HC41 HC42 CONECT C5 4 C4 N HC51 HC52 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT C8 4 N HC81 HC82 HC83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET DLP 134 HETSYN DLP DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE HETNAM DLP 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL DLP C44 H80 N1 O8 P1 RESIDUE DLS 34 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT C1 3 C2 O1 N CONECT N 3 C1 CA H CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH3 4 CH HH31 HH32 HH33 CONECT OH 1 CH CONECT CH 3 NZ CH3 OH CONECT OXT 2 C HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HXT 1 OXT END HET DLS 34 HETNAM DLS DI-ACETYL-LYSINE FORMUL DLS C10 H18 N2 O4 RESIDUE DLU 49 CONECT CAA 4 CBA HAA HAAA HAAB CONECT OAB 1 CAR CONECT OAC 1 CAS CONECT OAD 1 CAZ CONECT OAE 2 CAW H20 CONECT FAF 1 CAT CONECT FAG 1 CAU CONECT CAH 3 CAI CAT HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAT CAU HAJ CONECT CAK 3 CAX NBD HAK CONECT CAL 4 CAM OAQ HAL HALA CONECT CAM 4 CAL CBA HAM HAMA CONECT CAN 4 NAP CAV HAN HANA CONECT CAO 4 CBB NBD HAO HAOA CONECT NAP 3 CAN CAR HNAP CONECT OAQ 2 CAL CBB CONECT CAR 3 OAB NAP CAX CONECT CAS 3 OAC CAY NBC CONECT CAT 3 FAF CAH CAJ CONECT CAU 3 FAG CAJ CAV CONECT CAV 3 CAI CAN CAU CONECT CAW 3 OAE CAY CAZ CONECT CAX 3 CAK CAR CAZ CONECT CAY 3 CAS CAW NBD CONECT CAZ 3 OAD CAW CAX CONECT CBA 4 CAA CAM NBC HBA CONECT CBB 4 CAO OAQ NBC HBB CONECT NBC 3 CAS CBA CBB CONECT NBD 3 CAK CAO CAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT H20 1 OAE END HET DLU 49 HETSYN DLU Dolutegravir HETNAM DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8 HETNAM 2 DLU -dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyr HETNAM 3 DLU azino[2,1-b][1,3]oxazine-9-carboxamide FORMUL DLU C20 H19 F2 N3 O5 RESIDUE DLY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET DLY 24 HETNAM DLY D-LYSINE FORMUL DLY C6 H14 N2 O2 RESIDUE DLZ 41 CONECT C7 4 C7A H7 H7A H7B CONECT C7A 3 C7 C5A N8 CONECT C5A 3 C7A C6 N5 CONECT C6 4 C5A H6 H6A H6B CONECT N5 2 C5A C4A CONECT C4A 3 N5 C4 C8 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C8 CONECT C8 3 C4A N1 N8 CONECT N8 3 C7A C8 C1' CONECT C1' 4 N8 C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET DLZ 41 HETSYN DLZ 6,7-dimethyl-8-(1'-D-ribityl) lumazine HETNAM DLZ 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8 HETNAM 2 DLZ (2H)-yl)-D-ribitol FORMUL DLZ C13 H18 N4 O6 RESIDUE DM0 36 CONECT OXT 2 C HXT CONECT N 3 CA CM1 CM2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH1 HH1A HH1B CONECT CH2 4 NZ HH2 HH2A HH2B CONECT C 3 OXT CA O CONECT O 1 C CONECT CM1 4 N HM1 HM1A HM1B CONECT CM2 4 N HM2 HM2A HM2B CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HH1B 1 CH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HH2B 1 CH2 CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HXT 1 OXT END HET DM0 36 HETNAM DM0 N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine FORMUL DM0 C10 H22 N2 O2 RESIDUE DM1 67 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM1 67 HETSYN DM1 DAUNORUBICIN HETNAM DM1 DAUNOMYCIN FORMUL DM1 C27 H29 N1 O10 RESIDUE DM2 68 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM2 68 HETSYN DM2 ADRIAMYCIN HETNAM DM2 DOXORUBICIN FORMUL DM2 C27 H29 N1 O11 RESIDUE DM3 66 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM3 66 HETNAM DM3 6-DEOXYDAUNOMYCIN FORMUL DM3 C27 H29 N1 O9 RESIDUE DM4 64 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM4 64 HETNAM DM4 1-O-DEMETHYL-6-DEOXYDOXORUBICIN FORMUL DM4 C26 H27 N1 O10 RESIDUE DM5 63 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM5 63 HETSYN DM5 4-DEMETHOXY-DAUNORUBICIN HETNAM DM5 IDARUBICIN FORMUL DM5 C26 H27 N1 O9 RESIDUE DM6 69 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O11 2 C11 HO11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 HO14 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O4' 2 C4' HO'4 CONECT O5' 2 C1' C5' CONECT N3' 4 C3' HN'1 HN'2 HN'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO'4 1 O4' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT HN'3 1 N3' END HET DM6 69 HETSYN DM6 4'-EPIADRIAMYCIN HETNAM DM6 4'-EPIDOXORUBICIN FORMUL DM6 C27 H30 N1 O11 1+ RESIDUE DM7 68 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C20 H101 H102 CONECT C11 3 C18 C20 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O11 2 C11 HO11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 HO14 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' I4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT N3' 4 C3' HN'1 HN'2 HN'3 CONECT I4' 1 C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT HN'3 1 N3' END HET DM7 68 HETSYN DM7 4'-DEOXY-4'-IODOADRIAMYCIN HETNAM DM7 4'-DEOXY-4'-IODODOXORUBICIN FORMUL DM7 C27 H29 I1 N1 O10 1+ RESIDUE DM8 67 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 H6 CONECT O7 2 C7 C1' CONECT O9 2 C9 H9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' BR H2' CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT O4' 2 C4' HO4' CONECT N3' 3 C3' HN'1 HN'2 CONECT BR 1 C2' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H6 1 O6 CONECT H9 1 O9 CONECT H11 1 O11 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO4' 1 O4' CONECT HN'1 1 N3' CONECT HN'2 1 N3' END HET DM8 67 HETSYN DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE HETNAM DM8 2'-BROMO-4'-EPIDAUNORUBICIN FORMUL DM8 C27 H28 Br1 N1 O10 RESIDUE DM9 83 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C16 CONECT O4 2 C4 C21 CONECT C5 3 O5 C16 C17 CONECT O5 2 C5 HO5 CONECT C6 3 O6 C17 C20 CONECT O6 2 C6 HO6 CONECT C7 4 O7 C8 C20 H7 CONECT O7 2 C7 C1' CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C10 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 O11 C18 C19 CONECT O11 2 C11 HO11 CONECT C12 3 O12 C15 C18 CONECT O12 2 C12 HO12 CONECT C13 3 C9 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C31 C41 CONECT C31 4 N3' O31 H311 H312 CONECT O31 2 C31 HO31 CONECT C41 4 N3' C42 H411 H412 CONECT C42 4 C41 O42 H421 H422 CONECT O42 2 C42 C43 CONECT C43 4 O42 H431 H432 H433 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO31 1 O31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET DM9 83 HETNAM DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN FORMUL DM9 C31 H39 N1 O12 RESIDUE DMA 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET DMA 26 HETNAM DMA DIMETHYLALLYL DIPHOSPHATE FORMUL DMA C5 H12 O7 P2 RESIDUE DMB 34 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CM3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' CM5 CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CM3 4 C3' HM31 HM32 HM33 CONECT CM5 4 C5' HM51 HM52 HM53 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET DMB 34 HETNAM DMB 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL DMB C15 H14 N2 O3 RESIDUE DMC 37 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 3 C CB1 CB2 CONECT CB1 3 CA CG HB1 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 OH CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 N CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT OH 2 CD1 HO CONECT N 3 CZ CH1 CH2 CONECT CH1 4 N CM1 HH11 HH12 CONECT CH2 4 N CM2 HH21 HH22 CONECT CM1 4 CH1 HM11 HM12 HM13 CONECT CM2 4 CH2 HM21 HM22 HM23 CONECT OXT 2 C HXT CONECT HB1 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HO 1 OH CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HXT 1 OXT END HET DMC 37 HETSYN DMC PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID HETNAM DMC 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC HETNAM 2 DMC ACID FORMUL DMC C14 H19 N1 O3 RESIDUE DMD 21 CONECT N3 3 C2 C3A HN31 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN31 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DMD 21 HETNAM DMD 5,6-DIMETHYLBENZIMIDAZOLE FORMUL DMD C9 H10 N2 RESIDUE DME 56 CONECT N1 4 C2 C13 C14 C15 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 4 C11 C16 C17 C18 CONECT C13 4 N1 H131 H132 H133 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H151 H152 H153 CONECT C16 4 N12 H161 H162 H163 CONECT C17 4 N12 H171 H172 H173 CONECT C18 4 N12 H181 H182 H183 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET DME 56 HETNAM DME DECAMETHONIUM ION FORMUL DME C16 H38 N2 2+ RESIDUE DMF 12 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N HC CONECT O 1 C CONECT N 3 C1 C2 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HC 1 C END HET DMF 12 HETNAM DMF DIMETHYLFORMAMIDE FORMUL DMF C3 H7 N1 O1 RESIDUE DMG 16 CONECT OXT 2 C HXT CONECT O 1 C CONECT C 3 OXT O CA CONECT CA 4 C N HA1 HA2 CONECT N 3 CA C4 C5 CONECT C4 4 N H41 H42 H43 CONECT C5 4 N H51 H52 H53 CONECT HXT 1 OXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET DMG 16 HETSYN DMG DIMETHYLGLYCINE HETNAM DMG N,N-DIMETHYLGLYCINE FORMUL DMG C4 H9 N1 O2 RESIDUE DMH 23 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET DMH 23 HETNAM DMH N4,N4-DIMETHYL-ASPARAGINE FORMUL DMH C6 H12 N2 O3 RESIDUE DMI 16 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 3 C2 CM3 C4 CONECT CM3 4 N3 HM31 HM32 HM33 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H4 1 C4 CONECT H5 1 C5 END HET DMI 16 HETNAM DMI 2,3-DIMETHYLIMIDAZOLIUM ION FORMUL DMI C5 H9 N2 1+ RESIDUE DMJ 24 CONECT C4 4 O4 C3 C5 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N5 H11 H12 CONECT N5 3 C1 C5 HN5 CONECT C5 4 C4 N5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DMJ 24 HETNAM DMJ 1-DEOXYMANNOJIRIMYCIN FORMUL DMJ C6 H13 N1 O4 RESIDUE DMK 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 3 CB OD1 OD2 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT OD1 2 CG1 HD1 CONECT OD2 1 CG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO1 CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD1 1 OD1 CONECT HO1 1 OXT END HET DMK 22 HETNAM DMK 3,3-DIMETHYL ASPARTIC ACID FORMUL DMK C6 H11 N1 O4 RESIDUE DML 8 CONECT CM1 3HM11 HM12 HM13 CONECT CM2 3HM21 HM22 HM23 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET DML 8 HETNAM DML TERMINAL DIMETHYL FORMUL DML C2 H6 RESIDUE DMM 83 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C33 C53 CONECT C33 4 N3' C23 H331 H332 CONECT C23 4 C33 O16 O23 H23 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT O23 2 C23 C73 CONECT C73 4 O23 H731 H732 H733 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H331 1 C33 CONECT H332 1 C33 CONECT H23 1 C23 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 END HET DMM 83 HETNAM DMM 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN FORMUL DMM C32 H37 N1 O13 RESIDUE DMN 10 CONECT N1 3 C2 C3 HN1 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DMN 10 HETNAM DMN DIMETHYLAMINE FORMUL DMN C2 H7 N1 RESIDUE DMO 24 CONECT CAO 4 CO NO CBO C CONECT CO 4 CAO F1 F2 HCO1 CONECT NO 3 CAO HNO1 HNO2 CONECT CBO 4 CAO CGO HBO1 HBO2 CONECT CGO 4 CBO CDO HGO1 HGO2 CONECT CDO 4 CGO NEO HDO1 HDO2 CONECT NEO 3 CDO HEO1 HEO2 CONECT C 3 CAO O OH CONECT O 1 C CONECT OH 2 C HXT CONECT F1 1 CO CONECT F2 1 CO CONECT HCO1 1 CO CONECT HNO1 1 NO CONECT HNO2 1 NO CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HGO1 1 CGO CONECT HGO2 1 CGO CONECT HDO1 1 CDO CONECT HDO2 1 CDO CONECT HEO1 1 NEO CONECT HEO2 1 NEO CONECT HXT 1 OH END HET DMO 24 HETNAM DMO ALPHA-DIFLUOROMETHYLORNITHINE FORMUL DMO C6 H12 F2 N2 O2 RESIDUE DMP 80 CONECT C1 3 N2 N7 O1 CONECT C3 4 C4 C30 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C60 N7 H6 CONECT C20 4 C21 N2 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 O27 H271 H272 CONECT C30 4 C3 C31 H301 H302 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C60 4 C6 C61 H601 H602 CONECT C61 3 C60 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C70 4 C71 N7 H701 H702 CONECT C71 3 C70 C72 C76 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 C77 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 H76 CONECT C77 4 C74 O77 H771 H772 CONECT N2 3 C1 C3 C20 CONECT N7 3 C1 C6 C70 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O27 2 C27 HO27 CONECT O77 2 C77 HO77 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H771 1 C77 CONECT H772 1 C77 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO27 1 O27 CONECT HO77 1 O77 END HET DMP 80 HETSYN DMP DMP323(INHIBITOR OF DUPONT MERCK) HETNAM DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 DMP S(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7 HETNAM 3 DMP -BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE FORMUL DMP C35 H38 N2 O5 RESIDUE DMQ 76 CONECT C1 3 O1 N2 N7 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 H71A H72 CONECT N7 3 C1 C6 C7 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C28 3 C23 N29 C29 CONECT N29 3 C28 HN21 HN22 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 N79 C77 CONECT N79 3 C72 HN71 HN72 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN21 1 N29 CONECT HN22 1 N29 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT HN71 1 N79 CONECT HN72 1 N79 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 END HET DMQ 76 HETSYN DMQ DMP450(INHIBITOR OF DUPONT MERCK) HETNAM DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 DMQ S(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHE HETNAM 3 DMQ NYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL DMQ C33 H36 N4 O3 RESIDUE DMR 15 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4A O4B CONECT O4A 2 C4 HO41 CONECT O4B 1 C4 CONECT HO11 1 O1B CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO41 1 O4A END HET DMR 15 HETSYN DMR D-Malate HETNAM DMR 2-HYDROXY-SUCCINIC ACID FORMUL DMR C4 H6 O5 RESIDUE DMS 10 CONECT S 3 O C1 C2 CONECT O 1 S CONECT C1 4 S H11 H12 H13 CONECT C2 4 S H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DMS 10 HETNAM DMS DIMETHYL SULFOXIDE FORMUL DMS C2 H6 O1 S1 RESIDUE DMT 36 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB CD1 CD2 CD3 CONECT CD1 4 CG2 CE HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CE 3 CD1 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET DMT 36 HETNAM DMT 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID FORMUL DMT C11 H21 N1 O3 RESIDUE DMU 75 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H5 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 H6 H7 CONECT C19 4 C18 C22 H8 H9 CONECT C22 4 C19 C25 H10 H11 CONECT C25 4 C22 C28 H12 H13 CONECT C28 4 C25 C31 H14 H15 CONECT C31 4 C28 C34 H16 H17 CONECT C34 4 C31 C37 H18 H19 CONECT C37 4 C34 C40 H20 H21 CONECT C40 4 C37 C43 H22 H23 CONECT C43 4 C40 H24 H25 H26 CONECT O49 2 C1 H27 CONECT O55 2 C2 H28 CONECT C57 4 C4 O61 H29 H30 CONECT O61 2 C57 H31 CONECT C5 4 C7 C10 O3 H32 CONECT C7 4 C5 C8 O4 H33 CONECT C8 4 C7 C9 O2 H34 CONECT C9 4 C8 O1 C11 H35 CONECT O1 2 C9 C10 CONECT C10 4 O7 C5 O1 H36 CONECT O2 2 C8 H37 CONECT O3 2 C5 H38 CONECT O4 2 C7 H39 CONECT C11 4 C9 O6 H40 H41 CONECT O6 2 C11 H42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C37 CONECT H21 1 C37 CONECT H22 1 C40 CONECT H23 1 C40 CONECT H24 1 C43 CONECT H25 1 C43 CONECT H26 1 C43 CONECT H27 1 O49 CONECT H28 1 O55 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 C5 CONECT H33 1 C7 CONECT H34 1 C8 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 O2 CONECT H38 1 O3 CONECT H39 1 O4 CONECT H40 1 C11 CONECT H41 1 C11 CONECT H42 1 O6 END HET DMU 75 HETSYN DMU DECYLMALTOSIDE HETNAM DMU DECYL-BETA-D-MALTOPYRANOSIDE FORMUL DMU C22 H42 O11 RESIDUE DMV 22 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 C32 C4 O31 CONECT C32 4 C3 H323 H322 H321 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 H53 H52 H51 CONECT O11 2 C1 H1O CONECT O12 1 C1 CONECT O21 2 C2 H21 CONECT O31 2 C3 H31 CONECT H2 1 C2 CONECT H323 1 C32 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H1O 1 O11 CONECT H21 1 O21 CONECT H31 1 O31 END HET DMV 22 HETNAM DMV 2,3-DIHYDROXY-VALERIANIC ACID FORMUL DMV C6 H12 O4 RESIDUE DMW 24 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 O4 C3 CONECT O4 1 C4 CONECT C3 3 C4 C2 C3A CONECT C2 3 C3 C1 C3D CONECT C1 3 C2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C5 C1 C6M CONECT C3A 3 C3 C3B H3A CONECT C3B 3 C3A C3C H3B CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C2 C3C H3D CONECT C6M 4 C6 H6M1 H6M2 H6M3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET DMW 24 HETNAM DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE FORMUL DMW C12 H10 O2 RESIDUE DMX 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT N8 4 C7 C9 C12 C13 CONECT C9 4 N8 C17 H91 H92 CONECT C10 4 S11 C17 H101 H102 CONECT S11 4 C10 O14 O15 O16 CONECT C12 4 N8 H121 H122 H123 CONECT C13 4 N8 H131 H132 H133 CONECT O14 1 S11 CONECT O15 1 S11 CONECT O16 1 S11 CONECT C17 4 C9 C10 H171 H172 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 END HET DMX 36 HETNAM DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE FORMUL DMX C12 H19 N1 O3 S1 RESIDUE DMY 62 CONECT C1 3 O1 N1 H1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 C7 CONECT N2 3 C4 C5 C6 CONECT C5 3 C2 N2 H5 CONECT C6 4 N2 H61 H62 H63 CONECT C7 3 C4 O2 N3 CONECT O2 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 3 N3 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 C13 CONECT N4 3 C10 C11 C12 CONECT C11 3 C8 N4 H11 CONECT C12 4 N4 H121 H122 H123 CONECT C13 3 C10 O3 N5 CONECT O3 1 C13 CONECT N5 3 C13 C14 HN5 CONECT C14 3 N5 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N6 C19 CONECT N6 3 C16 C17 C18 CONECT C17 3 C14 N6 H17 CONECT C18 4 N6 H181 H182 H183 CONECT C19 3 C16 O4 N7 CONECT O4 1 C19 CONECT N7 3 C19 C20 HN7 CONECT C20 4 N7 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 N8 N9 CONECT N8 2 C22 HN8 CONECT N9 3 C22 HN91 HN92 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET DMY 62 HETSYN DMY DISTAMYCIN; STALLIMYCIN HETNAM DMY DISTAMYCIN A FORMUL DMY C22 H27 N9 O4 RESIDUE DMZ 40 CONECT C18 3 C19 C17 H18 CONECT C19 3 C18 C20 C41 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 S2 CONECT C17 3 C18 C16 H17 CONECT C41 4 C19 H411 H412 H413 CONECT S2 4 C16 O3 O4 N6 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N6 3 S2 C31 C22 CONECT C31 4 N6 H311 H312 H313 CONECT C22 3 N6 C23 N8 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N7 H24 CONECT N7 2 C24 N8 CONECT N8 3 C22 N7 C25 CONECT C25 3 N8 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 END HET DMZ 40 HETSYN DMZ DIMETHYLSULFAPHENAZOLE HETNAM DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESU HETNAM 2 DMZ LFONAMIDE FORMUL DMZ C17 H17 N3 O2 S1 RESIDUE DN 23 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'2 CONECT C1' 4 O4' C2' H1' H1'2 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H1'2 1 C1' CONECT H2'2 1 C2' END HET DN 23 HETNAM DN UNKNOWN 2'-DEOXYNUCLEOTIDE FORMUL DN C5 H11 O6 P1 RESIDUE DN1 70 CONECT N1 3 C2 C24 H1 CONECT C2 4 N1 C1 C22 C23 CONECT C1 3 C2 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 C4 H3 CONECT C4 4 N3 C5 C9 H4 CONECT C5 4 C4 C8 H5C1 H5C2 CONECT C6 4 C8 H6C1 H6C2 H6C3 CONECT C7 4 C8 H7C1 H7C2 H7C3 CONECT C8 4 C5 C6 C7 H8 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H13 H13D CONECT C14 4 C13 F15 F16 H14 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C17 4 C12 C18 O21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O21 2 C17 H21 CONECT C22 4 C2 C30 H221 H222 CONECT C23 4 C2 C25 H231 H232 CONECT C24 3 N1 C25 C26 CONECT C25 3 C23 C24 C27 CONECT C26 3 C24 C29 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 H29 CONECT C30 3 C22 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 S33 H32 CONECT S33 2 C32 C34 CONECT C34 3 C30 S33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13D 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H37 1 O37 END HET DN1 70 HETSYN DN1 PEPTIDOMIMETIC INHIBITOR HETNAM DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)MET HETNAM 2 DN1 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A HETNAM 3 DN1 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE HETNAM 4 DN1 NE-2-CARBOXYLIC ACID FORMUL DN1 C26 H31 F2 N3 O7 S1 RESIDUE DN2 70 CONECT N1 3 C2 C24 H1 CONECT C2 4 N1 C1 C22 C23 CONECT C1 3 C2 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 C4 H3 CONECT C4 4 N3 C5 C9 H4 CONECT C5 4 C4 C8 H5C1 H5C2 CONECT C6 4 C8 H6C1 H6C2 H6C3 CONECT C7 4 C8 H7C1 H7C2 H7C3 CONECT C8 4 C5 C6 C7 H8 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 F15 F16 H14 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C17 4 C12 C18 O21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O21 2 C17 H21 CONECT C22 4 C2 C30 H221 H222 CONECT C23 4 C2 C25 H231 H232 CONECT C24 3 N1 C25 C26 CONECT C25 3 C23 C24 C27 CONECT C26 3 C24 C29 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 H29 CONECT C30 3 C22 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 S33 H32 CONECT S33 2 C32 C34 CONECT C34 3 C30 S33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 2 C35 H36 CONECT O37 1 C35 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H36 1 O36 END HET DN2 70 HETSYN DN2 PEPTIDOMIMETIC INHIBITOR HETNAM DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)MET HETNAM 2 DN2 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A HETNAM 3 DN2 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE HETNAM 4 DN2 NE-2-CARBOXYLIC ACID FORMUL DN2 C26 H31 F2 N3 O7 S1 RESIDUE DN3 42 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C18 H2 CONECT C18 3 C17 C19 H3 CONECT C19 3 C18 C21 C20 CONECT C21 4 C19 N22 H4 H5 CONECT N22 3 C21 C23 C24 CONECT C23 4 N22 H7 H8 H9 CONECT C24 4 N22 H10 H11 H12 CONECT C20 3 C15 C19 H13 CONECT N12 3 C13 C10 H14 CONECT C10 3 N12 C11 C9 CONECT C11 3 C10 C6 H15 CONECT C6 3 C11 C7 C2 CONECT C7 3 C6 C8 H16 CONECT C8 3 C7 C9 H17 CONECT C9 3 C10 C8 H18 CONECT C2 3 C6 N1 N3 CONECT N1 3 C2 N5 H19 CONECT N5 2 N1 N4 CONECT N4 2 N5 N3 CONECT N3 2 C2 N4 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C20 CONECT H14 1 N12 CONECT H15 1 C11 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 N1 END HET DN3 42 HETNAM DN3 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl HETNAM 2 DN3 ]benzamide FORMUL DN3 C17 H18 N6 O1 RESIDUE DN4 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA H1 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H2 H3 CONECT C4B 4 C5B O4B C3B H4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H5 CONECT O3B 2 C3B H6 CONECT C2B 4 C3B O2B C1B H7 CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H8 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H9 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H10 H11 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H12 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H14 H15 CONECT C4D 4 C5D O4D C3D H16 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H17 CONECT O3D 2 C3D H18 CONECT C2D 4 C3D O2D C1D H19 CONECT O2D 2 C2D H20 CONECT C1D 4 O4D C2D N1N H21 CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H22 CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N O8N CONECT O7N 1 C7N CONECT C4N 3 C3N C5N H23 CONECT C5N 3 C4N C6N H24 CONECT C6N 3 N1N C5N H25 CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B H26 CONECT O3X 2 P2B H27 CONECT O8N 2 C7N H28 CONECT H1 1 O2A CONECT H2 1 C5B CONECT H3 1 C5B CONECT H4 1 C4B CONECT H5 1 C3B CONECT H6 1 O3B CONECT H7 1 C2B CONECT H8 1 C1B CONECT H9 1 C8A CONECT H10 1 N6A CONECT H11 1 N6A CONECT H12 1 C2A CONECT H14 1 C5D CONECT H15 1 C5D CONECT H16 1 C4D CONECT H17 1 C3D CONECT H18 1 O3D CONECT H19 1 C2D CONECT H20 1 O2D CONECT H21 1 C1D CONECT H22 1 C2N CONECT H23 1 C4N CONECT H24 1 C5N CONECT H25 1 C6N xxCONECT H26 1 O2X xxCONECT H27 1 O3X CONECT H28 1 O8N END HET DN4 75 HETSYN DN4 Nicotinic acid adenine dinucleotide phosphate HETNAM DN4 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos HETNAM 2 DN4 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R, HETNAM 3 DN4 3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxida HETNAM 4 DN4 nyl)oxolan-2-yl]methyl phosphate FORMUL DN4 C21 H27 N6 O18 P3 RESIDUE DN6 34 CONECT F24 1 C7 CONECT C7 4 F24 F22 F23 C6 CONECT F22 1 C7 CONECT F23 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C8 3 C4 O21 N9 CONECT O21 1 C8 CONECT N9 3 C8 C10 H5 CONECT C10 3 N9 C15 C11 CONECT C15 3 C10 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C12 3 C13 C11 C16 CONECT C11 3 C10 C12 H9 CONECT C16 3 C12 N20 N17 CONECT N20 3 C16 N19 H10 CONECT N19 2 N20 N18 CONECT N18 2 N19 N17 CONECT N17 2 C16 N18 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 N9 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C11 CONECT H10 1 N20 END HET DN6 34 HETNAM DN6 N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benza HETNAM 2 DN6 mide FORMUL DN6 C15 H10 F3 N5 O1 RESIDUE DN8 31 CONECT O21 1 C7 CONECT C7 3 O21 C4 N8 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 BR1 C1 CONECT BR1 1 C6 CONECT C1 3 C2 C6 H4 CONECT N8 3 C7 C9 H5 CONECT C9 3 N8 C14 C10 CONECT C14 3 C9 C13 H6 CONECT C13 3 C14 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 C15 CONECT C10 3 C9 C11 H9 CONECT C15 3 C11 N19 N16 CONECT N19 3 C15 N18 H10 CONECT N18 2 N19 N17 CONECT N17 2 N18 N16 CONECT N16 2 C15 N17 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 N8 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C10 CONECT H10 1 N19 END HET DN8 31 HETNAM DN8 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide FORMUL DN8 C14 H10 Br1 N5 O1 RESIDUE DNA 23 CONECT O1A 1 C1J CONECT O1B 2 C1J HO1B CONECT O1C 2 C1K HO1C CONECT O1D 2 C1M HO1D CONECT C1E 3 C1F C1G H1E CONECT C1F 3 C1E C1H H1F CONECT C1G 3 C1E C1N H1G CONECT C1H 3 C1F C1O H1H CONECT C1I 3 C1K C1L H1I CONECT C1J 3 O1A O1B C1L CONECT C1K 3 O1C C1I C1N CONECT C1L 3 C1I C1J C1M CONECT C1M 3 O1D C1L C1O CONECT C1N 3 C1G C1K C1O CONECT C1O 3 C1H C1M C1N CONECT HO1B 1 O1B CONECT HO1C 1 O1C CONECT HO1D 1 O1D CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT H1I 1 C1I END HET DNA 23 HETSYN DNA 1,4-dihydroxynaphthalene-2-carboxylic acid HETNAM DNA 1,4-dihydroxy-2-naphthoic acid FORMUL DNA C11 H8 O4 RESIDUE DNB 34 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' N4' C1 H1' CONECT N4' 3 C1' C4' HN4' CONECT C4' 4 C3' N4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 HN3 HN3A CONECT C2 3 C1 C3 H2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT HN4' 1 N4' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H2 1 C2 CONECT N4 3 C4 HN4 HN4A CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET DNB 34 HETSYN DNB Diaminophenyl iminoribitol HETNAM DNB (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)py HETNAM 2 DNB rrolidine-3,4-diol FORMUL DNB C11 H17 N3 O3 RESIDUE DNC 18 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 N1 C4 CONECT N1 3 C3 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N2 C6 CONECT N2 3 C5 O5 O6 CONECT O5 1 N2 CONECT O6 1 N2 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 END HET DNC 18 HETNAM DNC 3,5-DINITROCATECHOL FORMUL DNC C6 H4 N2 O6 RESIDUE DND 71 CONECT PN 4 O11 O12 O3P O5D CONECT O11 1 PN CONECT O12 2 PN HPNO CONECT O3P 2 PN PA CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5N1 H5N2 CONECT C4D 4 C5D O4D C3D H4N1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3NC CONECT O3D 2 C3D H3NO CONECT C2D 4 C3D O2D C1D H2B CONECT O2D 2 C2D H2'O CONECT C1D 4 O4D C2D N1N H1NC CONECT N1N 3 C1D C6N C2N CONECT C6N 3 N1N C5N H6NC CONECT C5N 3 C6N C4N H5NC CONECT C4N 3 C5N C3N H4NC CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H2NC CONECT C7N 3 C3N O7N O8N CONECT O7N 2 C7N H7NO CONECT O8N 1 C7N CONECT PA 4 O3P O13 O14 O5B CONECT O13 1 PA CONECT O14 2 PA HPAO CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B HB4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3AC CONECT O3B 2 C3B HB3 CONECT C2B 4 C3B O2B C1B HB2 CONECT O2B 2 C2B HBO CONECT C1B 4 O4B C2B N9A HB1 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2AC CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8AC CONECT N6A 3 C6A HN61 HN62 xxCONECT HPNO 1 O12 CONECT H5N1 1 C5D CONECT H5N2 1 C5D CONECT H4N1 1 C4D CONECT H3NC 1 C3D CONECT H3NO 1 O3D CONECT H2B 1 C2D CONECT H2'O 1 O2D CONECT H1NC 1 C1D CONECT H6NC 1 C6N CONECT H5NC 1 C5N CONECT H4NC 1 C4N CONECT H2NC 1 C2N CONECT H7NO 1 O7N xxCONECT HPAO 1 O14 CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT HB4 1 C4B CONECT H3AC 1 C3B CONECT HB3 1 O3B CONECT HB2 1 C2B CONECT HBO 1 O2B CONECT HB1 1 C1B CONECT H2AC 1 C2A CONECT H8AC 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A END HET DND 71 HETSYN DND DEAMIDO-NAD+ HETNAM DND NICOTINIC ACID ADENINE DINUCLEOTIDE FORMUL DND C21 H27 N6 O15 P2 1+ RESIDUE DNE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HO1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 OXT END HET DNE 22 HETNAM DNE D-NORLEUCINE FORMUL DNE C6 H13 N1 O2 RESIDUE DNF 17 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET DNF 17 HETNAM DNF 2,4-DINITROPHENOL FORMUL DNF C6 H4 N2 O5 RESIDUE DNG 24 CONECT C 3 O CA OXT CONECT N 3 C1 CA H CONECT O 1 C CONECT C1 3 N O1 HC1 CONECT O1 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD HE HEA HEB CONECT CG 4 CB CD HG HGA CONECT OXT 2 C HXT CONECT H 1 N CONECT HC1 1 C1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HXT 1 OXT END HET DNG 24 HETNAM DNG N-FORMYL-D-NORLEUCINE FORMUL DNG C7 H13 N1 O3 RESIDUE DNH 22 CONECT C7 4 C8 C5 H71 H72 CONECT C8 4 C7 C6 H81 H82 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C7 C3 H51 H52 CONECT C6 4 C8 C4 H61 H62 CONECT N1 3 C3 H11 H12 CONECT N2 3 C4 H21 H22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DNH 22 HETNAM DNH 1R,2R-DIAMINOCYCLOHEXANE FORMUL DNH C6 H14 N2 RESIDUE DNJ 24 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DNJ 24 HETNAM DNJ 1-DEOXY-NOJIRIMYCIN FORMUL DNJ C6 H13 N1 O4 RESIDUE DNL 21 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT HA2 1 CA CONECT HA 1 CA CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET DNL 21 HETSYN DNL ALPHA-DEAMINO-LYSINAL HETNAM DNL 6-AMINO-HEXANAL FORMUL DNL C6 H13 N1 O1 RESIDUE DNM 25 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT C1 4 N H1 H1A H1B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD HE HEA HEB CONECT CG 4 CB CD HG HGA CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HN 1 N CONECT HXT 1 OXT END HET DNM 25 HETNAM DNM N-methyl-D-norleucine FORMUL DNM C7 H15 N1 O2 RESIDUE DNN 33 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 H91 H92 H93 CONECT N7 3 C7 HN71 HN72 CONECT N8 3 C8 HN81 HN82 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DNN 33 HETNAM DNN 7,8-DIAMINO-NONANOIC ACID FORMUL DNN C9 H20 N2 O2 RESIDUE DNO 24 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET DNO 24 HETNAM DNO D-mannose FORMUL DNO C6 H12 O6 RESIDUE DNP 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG HB2 HB3 CONECT NG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HG3 1 NG CONECT HXT 1 OXT END HET DNP 16 HETNAM DNP 3-AMINO-ALANINE FORMUL DNP C3 H9 N2 O2 1+ RESIDUE DNQ 20 CONECT O1 1 C1 CONECT O2 1 C2 CONECT C1 3 O1 C2 N1 CONECT C2 3 O2 C1 N2 CONECT N1 2 C1 C3 CONECT N2 2 C2 C4 CONECT C3 3 N1 C4 C5 CONECT C4 3 N2 C3 C6 CONECT C5 3 C3 C7 H51 CONECT C6 3 C4 C8 H61 CONECT C7 3 C5 C8 N3 CONECT C8 3 C6 C7 N4 CONECT N3 3 C7 O3 O5 CONECT N4 3 C8 O4 O6 CONECT O3 1 N3 CONECT O4 1 N4 CONECT O5 1 N3 CONECT O6 1 N4 CONECT H51 1 C5 CONECT H61 1 C6 END HET DNQ 20 HETSYN DNQ DNQX HETNAM DNQ 6,7-DINITROQUINOXALINE-2,3-DIONE FORMUL DNQ C8 H2 N4 O6 RESIDUE DNR 35 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET DNR 35 HETNAM DNR 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE FORMUL DNR C9 H15 N3 O7 P1 1+ RESIDUE DNS 51 CONECT C1 4 N1 H11A H12 H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 3 N1 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 S C9 CONECT S 4 C8 OA OB NZ CONECT OA 1 S CONECT OB 1 S CONECT NZ 3 S CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT N 3 CA H H2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C3 C7 C11 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 OXT CONECT H 1 N CONECT H2 1 N CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET DNS 51 HETSYN DNS DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE HETNAM DNS N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE FORMUL DNS C18 H25 N3 O4 S1 RESIDUE DNT 38 CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C10 C6 H7 CONECT C10 4 C7 H101 H102 H103 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C6 C4 H5 CONECT N4 3 C4 O61 O41 CONECT O61 1 N4 CONECT O41 1 N4 CONECT N6 3 C2 O62 O42 CONECT O62 1 N6 CONECT O42 1 N6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 END HET DNT 38 HETNAM DNT 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL FORMUL DNT C13 H18 N2 O5 RESIDUE DNX 17 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O31 O32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O31 1 N3 CONECT O32 1 N3 CONECT O41 1 N4 CONECT O42 1 N4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET DNX 17 HETNAM DNX 3,4-dinitrophenol FORMUL DNX C6 H4 N2 O5 RESIDUE DO2 23 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 2 C HXT CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG O4 O5 CONECT CE 3 CD OE1 HE CONECT CG 4 CB CD HG HGA CONECT OE1 1 CE CONECT OXT 1 C CONECT H 1 N CONECT H2 1 N CONECT HXT 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT O4 2 CD H10 CONECT O5 2 CD H11 CONECT HE 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H10 1 O4 CONECT H11 1 O5 END HET DO2 23 HETNAM DO2 5,5-dihydroxy-6-oxo-L-norleucine FORMUL DO2 C6 H11 N1 O5 RESIDUE DO3 60 CONECT N1 3 C1 C8 C10 CONECT N2 3 C2 C3 C12 CONECT N3 3 C4 C5 C14 CONECT N4 3 C6 C7 C16 CONECT O1 2 C9 HO1 CONECT O3 2 C11 HO3 CONECT O5 2 C13 HO5 CONECT O7 2 C15 HO7 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 N2 C1 HC21 HC22 CONECT C3 4 N2 C4 HC31 HC32 CONECT C4 4 N3 C3 HC41 HC42 CONECT C5 4 N3 C6 HC51 HC52 CONECT C6 4 N4 C5 HC61 HC62 CONECT C7 4 N4 C8 HC71 HC72 CONECT C8 4 N1 C7 HC81 HC82 CONECT C9 3 O1 C10 O2 CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 O3 C12 O4 CONECT C12 4 N2 C11 H121 H122 CONECT C13 3 O5 C14 O6 CONECT C14 4 N3 C13 H141 H142 CONECT C15 4 O7 C16 C17 HA CONECT C16 4 N4 C15 H161 H162 CONECT C17 4 C15 H171 H172 H173 CONECT O2 1 C9 CONECT O4 1 C11 CONECT O6 1 C13 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET DO3 60 HETNAM DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECAN HETNAM 2 DO3 E 1,4,7-TRIACETIC ACID FORMUL DO3 C17 H32 N4 O7 RESIDUE DO4 15 CONECT O3 1 C5 CONECT C5 3 O3 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C3 O5 C1 CONECT O5 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET DO4 15 HETNAM DO4 2,5-DIOXOPENTANOIC ACID FORMUL DO4 C5 H6 O4 RESIDUE DO8 35 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O H81 H82 CONECT P1 4 O2P O3P O O1P CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O 2 C8 P1 CONECT O1P 1 P1 CONECT O2 2 C2 HO2 CONECT H1A 1 O1A CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO2 1 O2 END HET DO8 35 HETNAM DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE FORMUL DO8 C8 H15 O11 P1 RESIDUE DOA 40 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA1 HA2 CONECT C2 4 CA C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 CA2 H101 H102 CONECT CA2 4 C10 C HA21 HA22 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HXT 1 OXT END HET DOA 40 HETNAM DOA 12-AMINO-DODECANOIC ACID FORMUL DOA C12 H25 N1 O2 RESIDUE DOB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET DOB 17 HETNAM DOB 2,4-DIHYDROXYBENZOIC ACID FORMUL DOB C7 H6 O4 RESIDUE DOC 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET DOC 33 HETNAM DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DOC C9 H14 N3 O6 P1 RESIDUE DOD 3 CONECT O 2 D1 D2 CONECT D1 1 O CONECT D2 1 O END HET DOD 3 HETNAM DOD DEUTERATED WATER FORMUL DOD O1 RESIDUE DOE 84 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 HC21 HC22 CONECT C3 4 C4 N2 HC31 HC32 CONECT C4 4 C3 N3 HC41 HC42 CONECT C5 4 C6 N3 HC51 HC52 CONECT C6 4 C5 N4 HC61 HC62 CONECT C7 4 C8 N4 HC71 HC72 CONECT C8 4 C7 N1 HC81 HC82 CONECT C9 4 C10 N1 HC91 HC92 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 H131 H132 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 H151 H152 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C25 N5 O9 CONECT C25 4 C24 S1 H251 H252 CONECT C26 4 C27 S1 H261 H262 CONECT C27 4 C26 O10 H271 H272 CONECT N1 3 C1 C8 C9 CONECT N2 3 C2 C3 C11 CONECT N3 3 C4 C5 C13 CONECT N4 3 C6 C7 C15 CONECT N5 3 C21 C24 HN5 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT O3 1 C12 CONECT O4 2 C12 HO1 CONECT O5 1 C14 CONECT O6 2 C14 HO4 CONECT O7 1 C16 CONECT O8 2 C16 HO3 CONECT O9 1 C24 CONECT O10 2 C27 H10 CONECT S1 2 C25 C26 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN5 1 N5 CONECT H10 1 O10 CONECT HO1 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O8 CONECT HO4 1 O6 END HET DOE 84 HETNAM DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4 HETNAM 2 DOE ,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE FORMUL DOE C27 H41 N5 O10 S1 RESIDUE DOF 71 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 HC21 HC22 CONECT C3 4 C4 N2 HC31 HC32 CONECT C4 4 C3 N3 HC41 HC42 CONECT C5 4 C6 N3 HC51 HC52 CONECT C6 4 C5 N4 HC61 HC62 CONECT C7 4 C8 N4 HC71 HC72 CONECT C8 4 C7 N1 HC81 HC82 CONECT C9 4 C10 N1 HC91 HC92 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 H131 H132 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 H151 H152 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N1 3 C1 C8 C9 CONECT N2 3 C2 C3 C11 CONECT N3 3 C4 C5 C13 CONECT N4 3 C6 C7 C15 CONECT N5 3 C21 O9 O10 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT O3 1 C12 CONECT O4 2 C12 HO3 CONECT O5 1 C14 CONECT O6 2 C14 HO1 CONECT O7 1 C16 CONECT O8 2 C16 HO4 CONECT O9 1 N5 CONECT O10 1 N5 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO1 1 O6 CONECT HO2 1 O2 CONECT HO3 1 O4 CONECT HO4 1 O8 END HET DOF 71 HETNAM DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N, HETNAM 2 DOF N',N'',N'''-TETRAACETATE FORMUL DOF C23 H33 N5 O10 RESIDUE DOG 62 CONECT O23 1 C23 CONECT C23 3 O23 C22 O21 CONECT C22 3 C23 C20 H22 CONECT O21 2 C23 C21 CONECT C21 4 O21 C20 H211 H212 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 H12O CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 H151 H152 CONECT O14 2 C14 H14O CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 HC71 HC72 CONECT C9 4 C8 C11 C10 HC9 CONECT C11 4 C12 C9 H111 H112 CONECT C10 4 C9 C19 C5 C1 CONECT C19 4 C10 H191 H192 H193 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 O32 C2 HC3 CONECT O32 2 C3 H32O CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 4 C10 C2 HC11 HC12 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H12 1 C12 CONECT H12O 1 O12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14O 1 O14 CONECT HC8 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC3 1 C3 CONECT H32O 1 O32 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 END HET DOG 62 HETSYN DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCL HETSYN 2 DOG OPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DOG DIGOXIGENIN FORMUL DOG C23 H34 O5 RESIDUE DOH 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG OG1 HB CONECT CG 3 CB OD1 OD2 CONECT OG1 2 CB HG1 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HD2 1 OD2 END HET DOH 17 HETNAM DOH BETA-HYDROXY ASPARTIC ACID FORMUL DOH C4 H7 N1 O5 RESIDUE DOI 40 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5' 2 PA C5' CONECT P6 4 O16 O26 O36 O6 CONECT O16 1 P6 CONECT O26 2 P6 H26 CONECT O36 2 P6 H36 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 P6 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT H2A 1 O2A xxCONECT H3A 1 O3A xxCONECT H26 1 O26 xxCONECT H36 1 O36 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET DOI 40 HETSYN DOI 2'-DEOXY-IMP HETNAM DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 DOI -6-(PHOSPHONOOXY)-9H-PURINE FORMUL DOI C10 H14 N4 O10 P2 RESIDUE DOL 98 CONECT O7 1 C6 CONECT C6 3 O7 N5 C8 CONECT N5 3 C6 C4 C1 CONECT C4 4 N5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC3A CONECT C2 4 C3 S39 C1 HC2 CONECT S39 4 C2 O41 O40 C42 CONECT O41 1 S39 CONECT O40 1 S39 CONECT C42 4 S39 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C47 C45 CONECT C47 4 N44 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C1 4 N5 C2 C37 HC1 CONECT C8 3 C6 C12 N9 CONECT C12 3 C8 O11 HC12 CONECT O11 2 C12 C10 CONECT N9 2 C8 C10 CONECT C10 3 O11 N9 C13 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 O18 C19 HC17 CONECT O18 2 C17 HO18 CONECT C19 3 C17 C20 HC19 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C26 C29 HC28 CONECT C29 3 C28 C30 HC29 CONECT C30 4 C29 C31 C32 HC30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 O36 HC32 CONECT C33 4 C32 C35 C34 HC33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT O36 2 C32 C37 CONECT C37 3 C1 O36 O38 CONECT O38 1 C37 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC3A 1 C3 CONECT HC2 1 C2 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HC1 1 C1 CONECT HC12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC17 1 C17 CONECT HO18 1 O18 CONECT HC19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN25 1 N25 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET DOL 98 HETSYN DOL DALFOPRISTIN HETNAM DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROP HETNAM 2 DOL YL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23 HETNAM 3 DOL .2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8 HETNAM 4 DOL ,14,23-TETRAONE FORMUL DOL C34 H50 N4 O9 S1 RESIDUE DOM 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET DOM 44 HETNAM DOM 2'-DEOXYMALTOSE FORMUL DOM C12 H22 O10 RESIDUE DON 23 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA C1E HB2 HB3 CONECT C1E 4 CB C1D H1E1 H1E2 CONECT C1D 3 C1E O1J C1C CONECT O1J 1 C1D CONECT C1C 4 C1D N1B H1C1 H1C2 CONECT N1B 2 C1C N1A CONECT N1A 2 N1B H1A1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1A1 1 N1A END HET DON 23 HETSYN DON (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID HETNAM DON 6-DIAZENYL-5-OXO-L-NORLEUCINE FORMUL DON C6 H11 N3 O3 RESIDUE DOP 56 CONECT P 4 O1 O1' O2 O3 CONECT O1 2 P C1 CONECT O1' 2 P C1' CONECT O2 2 P HO2 CONECT O3 1 P CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 xxCONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET DOP 56 HETNAM DOP DIOCTYLPHOSPHATE FORMUL DOP C16 H35 O4 P1 RESIDUE DOQ 43 CONECT OAD 1 CAQ CONECT CAQ 3 OAD OAG CAS CONECT OAG 2 CAQ HAG CONECT CAS 4 CAQ CAB CAK HAS CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAK 3 CAS CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CAA CAT CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAT 4 CAP CAL CB HAT CONECT CAL 4 CAT N HAL1 HAL2 CONECT N 3 CAL CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CAT CA CG HB CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT HAG 1 OAG CONECT HAS 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAT 1 CAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET DOQ 43 HETSYN DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-ME HETSYN 2 DOQ THYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DO HETSYN 3 DOQ MOIC ACID HETNAM DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1 HETNAM 2 DOQ ,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID FORMUL DOQ C15 H21 N1 O6 RESIDUE DOR 17 CONECT O2 1 C2 CONECT C2 3 O2 N1 N3 CONECT N1 3 C2 C6 HN1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 C7 H6 CONECT C7 3 C6 O72 O71 CONECT O72 2 C7 H72 CONECT O71 1 C7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H72 1 O72 END HET DOR 17 HETSYN DOR DIHYDROOROTIC ACID HETNAM DOR (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID FORMUL DOR C5 H6 N2 O4 RESIDUE DOS 49 CONECT N2 3 OS C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT CG 3 ND1 CD2 HG CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 OS C8 C12 CONECT N26 3 OS C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 OS C32 C36 CONECT ND1 3 OS CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HG 1 CG CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET DOS 49 HETNAM DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL DOS C23 H19 N6 Os1 2+ RESIDUE DOT 60 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' H2B H2D CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' xxCONECT HOG1 1 O1G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H2B 1 N2' CONECT H2D 1 N2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET DOT 60 HETNAM DOT 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE FORMUL DOT C17 H21 N6 O13 P3 RESIDUE DOX 14 CONECT C1 4 C2 O2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET DOX 14 HETNAM DOX DIOXANE FORMUL DOX C4 H8 O2 RESIDUE DOY 37 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S4 C20 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C12 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C5 C13 H12 H12A CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C20 3 C3 N15 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C1 C21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO18 1 O18 CONECT H21 1 C21 CONECT H22 1 C22 END HET DOY 37 HETNAM DOY [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2 HETNAM 2 DOY H)-yl]acetic acid FORMUL DOY C17 H15 N1 O3 S1 RESIDUE DOZ 12 CONECT ZN 2 N2 O4 CONECT N2 3 ZN C6 C8 CONECT O4 2 ZN H4 CONECT C6 4 N2 H61 H62 H63 CONECT C8 4 N2 H81 H82 H83 CONECT H4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET DOZ 12 HETSYN DOZ zinc hydroxide dimethylazanide HETNAM DOZ (dimethylamino)(hydroxy)zinc' FORMUL DOZ C2 H7 N1 O1 Zn1 RESIDUE DP0 54 CONECT C1 4 C2 C6 C7 C8 CONECT O1 1 C8 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C3 C4 C5 CONECT C3 4 C2 N2 H3 H3A CONECT N3 2 C7 C20 CONECT C4 4 N2 C9 C10 H4 CONECT N4 3 C8 HN4 HN4A CONECT C5 4 N2 C11 C12 H5 CONECT C6 3 C1 C13 C14 CONECT C7 3 C1 N3 C15 CONECT C8 3 C1 O1 N4 CONECT C9 4 C4 H9 H9A H9B CONECT C10 4 C4 H10 H10A H10B CONECT C11 4 C5 H11 H11A H11B CONECT C12 4 C5 H12 H12A H12B CONECT C13 3 C6 C16 H13 CONECT C14 3 C6 C17 H14 CONECT C15 3 C7 C18 H15 CONECT C16 3 C13 C19 H16 CONECT C17 3 C14 C19 H17 CONECT C18 3 C15 C21 H18 CONECT C19 3 C16 C17 H19 CONECT C20 3 N3 C21 H20 CONECT C21 3 C18 C20 H21 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET DP0 54 HETSYN DP0 (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)bu HETSYN 2 DP0 tanamide HETNAM DP0 Disopyramide FORMUL DP0 C21 H29 N3 O1 RESIDUE DP1 44 CONECT NH2 2 CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' H1'1 H1'2 CONECT CB' 4 CA' C1 HB'1 HB'2 CONECT C1 4 CB' N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN' 1 N' CONECT HA' 1 CA' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET DP1 44 HETNAM DP1 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE FORMUL DP1 C10 H22 N8 O4 RESIDUE DP2 52 CONECT N1 3 O2 O3 NH1 CONECT O2 2 N1 HO2 CONECT O3 2 N1 HO3 CONECT N 3 CA C' HN CONECT CA 4 N C CB HA CONECT C 3 CA N2 O CONECT N2 3 C HN21 HN22 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 N1 CZ HH1 CONECT NH2 2 CZ HH2 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' C' CB' HA' CONECT C' 3 N CA' O' CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 CB' CD' HG'1 HG'2 CONECT CD' 4 CG' CE' HD'1 HD'2 CONECT CE' 4 CD' NZ' HE'1 HE'2 CONECT NZ' 3 CE' HZ'1 HZ'2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN 1 N CONECT HA 1 CA CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HZ'1 1 NZ' CONECT HZ'2 1 NZ' END HET DP2 52 HETSYN DP2 D-LYSINE-D-NITROARGININE AMIDE HETNAM DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL HETNAM 2 DP2 ]-L-ORNITHINAMIDE FORMUL DP2 C12 H28 N8 O4 RESIDUE DP3 38 CONECT N2' 3 C2' H2'1 H2'2 CONECT C2' 4 N2' C1' H11 H12 CONECT C1' 4 C2' N1' H1'1 H1'2 CONECT N1' 3 C1' C H1' CONECT C 4 N1' CA H1 H2 CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH2 CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1' 1 N1' CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH2 1 NH2 CONECT HH1 1 NH1 END HET DP3 38 HETNAM DP3 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITRO HETNAM 2 DP3 GUANIDINE FORMUL DP3 C8 H21 N7 O2 RESIDUE DP4 40 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 SI CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 4 SI HC71 HC72 HC73 CONECT C8 4 SI HC81 HC82 HC83 CONECT SI 4 C4 C7 C8 C9 CONECT C9 4 SI C10 C13 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N1 H111 H112 CONECT C12 4 C13 N1 H121 H122 CONECT C13 4 C9 C12 H131 H132 CONECT N1 4 C11 C12 O1 C14 CONECT O1 1 N1 CONECT C14 4 N1 H141 H142 H143 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DP4 40 HETNAM DP4 (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1- HETNAM 2 DP4 oxide FORMUL DP4 C14 H23 N1 O1 Si1 RESIDUE DP5 66 CONECT C1A 4 C2A O5A S4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A S4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT S4A 2 C4A HS4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B S4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B S4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT S4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C S1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C S4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT S1C 2 C1C HS1C CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT S4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HS4A 1 S4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HS1C 1 S1C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET DP5 66 HETNAM DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMER HETNAM 2 DP5 CAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA HETNAM 3 DP5 -D-GLUCOPYRANOSE FORMUL DP5 C18 H32 O12 S4 RESIDUE DP6 32 CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 C3 HO3A CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT PB 4 O1B O2B O3B O6 CONECT O6 2 PB PA CONECT PA 4 O1A O2A O6 O5 CONECT O5 2 PA C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C3A O3A C4 C2 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A xxCONECT HO2A 1 O2A CONECT HO3A 1 O3A xxCONECT HO2B 1 O2B xxCONECT HO3B 1 O3B CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET DP6 32 HETNAM DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL] HETNAM 2 DP6 OXY}-3-METHYLPENTANOIC ACID FORMUL DP6 C6 H14 O10 P2 RESIDUE DP7 66 CONECT C1 4 B2 C3 N1 H1 CONECT B2 3 C1 O1 O2 CONECT C3 4 C1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N2 H51 H52 CONECT C6 3 N2 N3 N4 CONECT C7 4 C8 C9 N5 H7 CONECT C8 3 C7 N1 O3 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N5 H111 H112 CONECT C12 3 C14 N5 O4 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N6 H14 CONECT C15 3 C16 N6 O5 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N1 3 C1 C8 HN1 CONECT N2 3 C5 C6 HN2 CONECT N3 3 C6 HN31 HN32 CONECT N4 2 C6 HN4 CONECT N5 3 C7 C11 C12 CONECT N6 3 C14 C15 HN6 CONECT O1 2 B2 HO1 CONECT O2 2 B2 HO2 CONECT O3 1 C8 CONECT O4 1 C12 CONECT O5 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET DP7 66 HETNAM DP7 AC-(D)PHE-PRO-BOROARG-OH FORMUL DP7 C21 H33 B1 N6 O5 RESIDUE DP9 45 CONECT NH2 2 CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N2' CONECT O 1 C CONECT N2' 3 C CG' H2' CONECT CG' 4 N2' CD' CB' HG' CONECT CD' 4 CG' N' HD'1 HD'2 CONECT N' 3 CD' CA' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' H1'1 H1'2 CONECT CB' 4 CG' CA' HB'1 HB'2 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H2' 1 N2' CONECT HG' 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET DP9 45 HETNAM DP9 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE FORMUL DP9 C11 H22 N8 O4 RESIDUE DPA 34 CONECT C1 3 C2 O1 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N7 CONECT C8 3 C9 N7 O8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 H101 H102 CONECT C11 4 O4 H111 H112 H113 CONECT C12 4 O5 H121 H122 H123 CONECT C13 4 O9 H131 H132 H133 CONECT N7 3 C7 C8 HN7 CONECT O1 1 C1 CONECT O4 2 C4 C11 CONECT O5 2 C5 C12 CONECT O8 1 C8 CONECT O9 2 C9 C13 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN7 1 N7 END HET DPA 34 HETNAM DPA 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE) FORMUL DPA C13 H15 N1 O5 RESIDUE DPB 47 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 C6' CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C2 3 N1 N3 O2 CONECT N1 3 C2 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 C5M CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' C6' CONECT C6' 4 C7 O5' O3' P CONECT O3' 2 C3' C6' CONECT P 4 C6' OP2 OP1 OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET DPB 47 HETSYN DPB DPB-T HETNAM DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-TH HETNAM 2 DPB REO-PENTOFURANOSYL]THYMINE FORMUL DPB C17 H19 N2 O8 P1 RESIDUE DPC 55 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 CG H821 H822 CONECT CG 3 C82 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 HNE1 HNE2 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE1 1 NE CONECT HNE2 1 NE END HET DPC 55 HETNAM DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5, HETNAM 2 DPC 6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DPC C20 H27 N3 O5 RESIDUE DPD 86 CONECT C11 3 C12 C16 C1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 3 C22 C26 C1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C1 4 C11 C21 C2 H1 CONECT C2 4 C1 C3 H22A H21 CONECT C3 4 C2 N4 H32A H31 CONECT N4 3 C3 C5 H4 CONECT C5 4 N4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 N8 H72 H71 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C19 C31 H9 CONECT C19 4 C9 H193 H192 H191 CONECT C31 3 C9 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O3 CONECT C34 3 C33 C35 O4 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O3 2 C33 C41 CONECT C41 4 O3 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 H443 H442 H441 CONECT O4 2 C34 C51 CONECT C51 4 O4 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 H532 H531 CONECT C54 4 C53 H543 H542 H541 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H32A 1 C3 CONECT H31 1 C3 CONECT H4 1 N4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 END HET DPD 86 HETNAM DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL HETNAM 2 DPD )-ETHYL]-PROPYLENEDIAMINE FORMUL DPD C34 H48 N2 O2 RESIDUE DPE 42 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT P 4 C1 O1P O2P HP1 CONECT O1P 1 P CONECT O2P 2 P CM CONECT CM 4 O2P HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HP1 1 P END HET DPE 42 HETNAM DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP FORMUL DPE C12 H27 O2 P1 RESIDUE DPF 20 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C4 H11 H12 CONECT C4 4 C1 H41 H42 H43 CONECT O1 2 P1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO4 1 O4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DPF 20 HETNAM DPF DIETHYL HYDROGEN PHOSPHATE FORMUL DPF C4 H11 O4 P1 RESIDUE DPG 155 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HO0 CONECT O11 2 P2 HO1 CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 xxCONECT HO5 1 O5 CONECT HO7 1 O7 xxCONECT HO0 1 O10 xxCONECT HO1 1 O11 END HET DPG 155 HETSYN DPG DPHPG HETNAM DPG PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECY HETNAM 2 DPG LOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTE HETNAM 3 DPG R FORMUL DPG C46 H96 O11 P2 RESIDUE DPH 24 CONECT CM 4 CA HM1 HM2 HM3 CONECT CA 4 CM CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET DPH 24 HETNAM DPH DEAMINO-METHYL-PHENYLALANINE FORMUL DPH C10 H12 O2 RESIDUE DPJ 20 CONECT O4 2 P2 HO4 CONECT P2 4 O4 S1 O3 O5 CONECT S1 1 P2 CONECT O3 2 P2 C7 CONECT C7 4 O3 C9 H71 H72 CONECT C9 4 C7 H91 H92 H93 CONECT O5 2 P2 C6 CONECT C6 4 O5 C8 H61 H62 CONECT C8 4 C6 H81 H82 H83 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET DPJ 20 HETNAM DPJ O,O-DIETHYL HYDROGEN THIOPHOSPHATE FORMUL DPJ C4 H11 O3 P1 S1 RESIDUE DPK 33 CONECT C12 3 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C10 C9N C8 CONECT C9N 4 N9 H9N1 H9N2 H9N3 CONECT C8 4 N9 C8C C7 H8 CONECT C8C 4 C8 H8C1 H8C2 H8C3 CONECT C7 4 C8 C1 H7C1 H7C2 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9N1 1 C9N CONECT H9N2 1 C9N CONECT H9N3 1 C9N CONECT H8 1 C8 CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET DPK 33 HETSYN DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMI HETSYN 2 DPK NE HETNAM DPK DEPRENYL FORMUL DPK C13 H19 N1 RESIDUE DPL 16 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD OG1 CONECT CD 4 N CG HD3 HD2 CONECT OG1 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 CD CONECT HD2 1 CD CONECT HXT 1 OXT END HET DPL 16 HETNAM DPL 4-OXOPROLINE FORMUL DPL C5 H7 N1 O3 RESIDUE DPM 54 CONECT C1A 3 C2A CHA NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 3 C3A NA CHB CONECT C5A 4 C2A C6A H5A1 H5A2 CONECT C6A 3 C5A O1A O2A CONECT C7A 4 C3A C8A H7A1 H7A2 CONECT C8A 4 C7A C9A H8A1 H8A2 CONECT C9A 3 C8A O3A O4A CONECT CHA 4 C1A HCA1 HCA2 HCA3 CONECT NA 3 C1A C4A H10 CONECT O1A 1 C6A CONECT O2A 2 C6A HOA2 CONECT O3A 1 C9A CONECT O4A 2 C9A HOA4 CONECT C1B 3 C2B CHB NB CONECT C2B 3 C1B C3B C5B CONECT C3B 3 C2B C4B C7B CONECT C4B 3 C3B NB H4B1 CONECT C5B 4 C2B C6B H5B1 H5B2 CONECT C6B 3 C5B O1B O2B CONECT C7B 4 C3B C8B H7B1 H7B2 CONECT C8B 4 C7B C9B H8B1 H8B2 CONECT C9B 3 C8B O3B O4B CONECT CHB 4 C4A C1B HCB1 HCB2 CONECT NB 3 C1B C4B H22 CONECT O1B 1 C6B CONECT O2B 2 C6B HOB2 CONECT O3B 1 C9B CONECT O4B 2 C9B HOB4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT HCA1 1 CHA CONECT HCA2 1 CHA CONECT HCA3 1 CHA CONECT H10 1 NA CONECT HOA2 1 O2A CONECT HOA4 1 O4A CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT HCB1 1 CHB CONECT HCB2 1 CHB CONECT H22 1 NB CONECT HOB2 1 O2B CONECT HOB4 1 O4B END HET DPM 54 HETSYN DPM DIPYRROMETHANE COFACTOR HETNAM DPM 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H HETNAM 2 DPM -pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]p HETNAM 3 DPM ropanoic acid FORMUL DPM C20 H24 N2 O8 RESIDUE DPN 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET DPN 23 HETNAM DPN D-PHENYLALANINE FORMUL DPN C9 H11 N1 O2 RESIDUE DPO 9 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 2 P1 P2 CONECT P2 4 O4 O5 O6 O7 CONECT O5 1 P2 CONECT O6 1 P2 CONECT O7 1 P2 END HET DPO 9 HETNAM DPO DIPHOSPHATE FORMUL DPO O7 P2 4- RESIDUE DPP 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG HB2 HB3 CONECT NG 3 CB HG1 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HXT 1 OXT END HET DPP 15 HETNAM DPP DIAMINOPROPANOIC ACID FORMUL DPP C3 H8 N2 O2 RESIDUE DPQ 25 CONECT OE2 1 CE2 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 OE2 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET DPQ 25 HETNAM DPQ (S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROP HETNAM 2 DPQ ANOIC ACID FORMUL DPQ C9 H11 N1 O4 RESIDUE DPR 17 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET DPR 17 HETNAM DPR D-PROLINE FORMUL DPR C5 H9 N1 O2 RESIDUE DPS 65 CONECT N1 3 C1 C15 C18 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT N7 3 C23 C27 HN7 CONECT C8 4 N C20 C9 H8 CONECT C10 3 C12 C19 H10 CONECT C11 4 C7 C13 C16 H11 CONECT C12 3 C10 C14 H12 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 N1 C2 C6 CONECT C6 3 C5 C1 H6 CONECT S 4 C4 O1 O2 N CONECT C7 4 C11 C18 H71 H72 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 N1 C13 H151 H152 CONECT C18 4 N1 C7 H181 H182 CONECT C14 3 C12 C16 H14 CONECT C16 3 C11 C14 C17 CONECT C17 3 C16 C19 H17 CONECT C19 3 C10 C17 H19 CONECT N 3 C8 S HN CONECT C20 4 C8 C28 H201 H202 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N7 C22 C24 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N7 C28 H27 CONECT C28 3 C20 C24 C27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN 1 N CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET DPS 65 HETNAM DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZEN HETNAM 2 DPS ESULFONYLAMINO]-PROPIONIC ACID FORMUL DPS C28 H29 N3 O4 S1 RESIDUE DPT 28 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C11 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 C1A CONECT C1A 3 N1 C4A C10 CONECT C11 4 C4 H111 H112 H113 CONECT C12 4 C7 H121 H122 H123 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DPT 28 HETNAM DPT 4,7-DIMETHYL-[1,10]PHENANTHROLINE FORMUL DPT C14 H12 N2 RESIDUE DPU 41 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD CZ HE1 HE2 CONECT CZ 4 CE CH N1 HZ CONECT CH 4 CZ CS N2 HH CONECT CS 4 CH HS1 HS2 HS3 CONECT N1 3 CZ CN1 HN1 CONECT N2 3 CH HN21 HN22 CONECT CN1 3 N1 O12 O1B CONECT O12 1 CN1 CONECT O2B 1 PB CONECT PB 4 O2B O1B O3B O2A CONECT O1B 2 CN1 PB CONECT O3B 2 PB HO3 CONECT O2A 2 PB HO2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 OI1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 CZ CONECT HH 1 CH CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 xxCONECT HO3 1 O3B xxCONECT HO2 1 O2A END HET DPU 41 HETNAM DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINO HETNAM 2 DPU NONANIC ACID FORMUL DPU C10 H21 N2 O7 P1 RESIDUE DPV 61 CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C15 H3 H3A CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT C6 4 N H6 H6A H6B CONECT C7 4 N H7 H7A H7B CONECT C8 4 N H8 H8A H8B CONECT C15 4 C3 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT O2P 1 P CONECT O3P 2 P C1 CONECT O4P 2 P C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET DPV 61 HETSYN DPV dodecylphosphocholine HETNAM DPV dodecyl 2-(trimethylammonio)ethyl phosphate FORMUL DPV C17 H38 N1 O4 P1 RESIDUE DPW 55 CONECT C1 4 N H1 H1A H1B CONECT C2 4 N H2 H2A H2B CONECT C3 4 N H3 H3A H3B CONECT C4 4 C5 N H4 H4A CONECT C5 4 C4 O1 H5 H5A CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C6 4 C7 O2 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C9 4 C10 C8 H9 H9A CONECT O3 1 P CONECT P 4 O3 O4 O1 O2 CONECT O4 1 P CONECT O1 2 C5 P CONECT N 4 C1 C2 C3 C4 CONECT O2 2 C6 P CONECT C8 4 C7 C9 H8 H8A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET DPW 55 HETNAM DPW decyl 2-trimethylazaniumylethyl phosphate FORMUL DPW C15 H34 N1 O4 P1 RESIDUE DPX 46 CONECT C4 3 C5 C15 N3 CONECT C5 3 C4 C16 S1 CONECT O21 2 P19 HOL CONECT O22 2 P23 P19 CONECT O26 2 P23 HOQ CONECT O25 1 P23 CONECT O24 2 P23 HOO CONECT P23 4 O22 O26 O25 O24 CONECT P19 4 O21 O22 O20 O18 CONECT O20 1 P19 CONECT O18 2 P19 C17 CONECT C17 4 O18 C16 H171 H172 CONECT C16 4 C5 C17 O27 H16 CONECT C15 4 C4 H151 H152 H153 CONECT N3 3 C4 C6 HN3 CONECT O27 2 C16 HOR CONECT S1 2 C5 HS1 CONECT C6 4 N3 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C14 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 H12 CONECT N13 3 C8 HND1 HND2 CONECT C14 4 C10 H141 H142 H143 xxCONECT HOL 1 O21 xxCONECT HOQ 1 O26 xxCONECT HOO 1 O24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT HOR 1 O27 CONECT HS1 1 S1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT HND1 1 N13 CONECT HND2 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DPX 46 HETNAM DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO] HETNAM 2 DPX -2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER FORMUL DPX C11 H20 N4 O8 P2 S1 RESIDUE DPY 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C7 N3 CONECT C7 3 C2 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT N3 2 C2 C4 CONECT C4 3 N3 C8 C5 CONECT C8 3 C4 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H72 1 O72 CONECT H82 1 O82 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' xxCONECT HOP3 1 O3P END HET DPY 38 HETNAM DPY 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'- HETNAM 2 DPY MONOPHOSPHATE FORMUL DPY C12 H14 N1 O10 P1 RESIDUE DPZ 22 CONECT N1 3 C2 N12 H1 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 N14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 N1 C10 H12 CONECT N13 3 C7 H131 H132 CONECT N14 3 C5 H141 H142 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 N12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 END HET DPZ 22 HETNAM DPZ 3,5-DIAMINOPHTHALHYDRAZIDE FORMUL DPZ C8 H8 N4 O2 RESIDUE DQ1 58 CONECT C1 3 N1 C2 N2 CONECT N1 2 C1 C12 CONECT O1 2 C5 C16 CONECT C2 3 C1 C20 C22 CONECT N2 3 C1 HN2 HN2A CONECT O2 2 C6 C15 CONECT C3 3 C4 C19 C22 CONECT N3 3 C12 HN3 HN3A CONECT O3 1 C9 CONECT C4 4 C3 N4 H4 H4A CONECT N4 3 C4 C13 HN4 CONECT O4 2 C9 C11 CONECT C5 4 O1 H5 H5A H5B CONECT N5 2 C12 C20 CONECT C6 4 O2 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 O3 O4 C8 CONECT C10 4 C11 H10 H10A H10B CONECT C11 4 O4 C10 H11 H11A CONECT C12 3 N1 N3 N5 CONECT C13 3 N4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 O2 C14 C16 CONECT C16 3 O1 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C3 C21 H19 CONECT C20 3 C2 N5 C21 CONECT C21 3 C19 C20 H21 CONECT C22 3 C2 C3 H22 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET DQ1 58 HETNAM DQ1 ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}- HETNAM 2 DQ1 2-methoxyphenoxy)butanoate FORMUL DQ1 C22 H27 N5 O4 RESIDUE DQ6 52 CONECT CAA 4 CAV HAA1 HAA2 HAA3 CONECT CAV 3 CAA CAR CAL CONECT CAR 3 CAV CAY HAR CONECT CAL 3 CAV CAK HAL CONECT CAK 3 CAL CAQ HAK CONECT CAQ 3 CAK CAY HAQ CONECT CAY 3 CAR CAQ CBA CONECT CBA 4 CAY CAX CAT CAW CONECT CAX 3 CBA CAO CAP CONECT CAO 3 CAX CAI HAO CONECT CAI 3 CAO CAF HAI CONECT CAF 3 CAI CAJ HAF CONECT CAJ 3 CAF CAP HAJ CONECT CAP 3 CAX CAJ HAP CONECT CAT 4 CBA CB HAT1 HAT2 CONECT CB 4 CAT CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT CAW 3 CBA CAM CAN CONECT CAM 3 CAW CAG HAM CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAH HAE CONECT CAH 3 CAE CAN HAH CONECT CAN 3 CAW CAH HAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH END HET DQ6 52 HETNAM DQ6 (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A HETNAM 2 DQ6 CID FORMUL DQ6 C24 H25 N1 O2 RESIDUE DQ7 52 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CAT HB1C HB2C CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CAO 3 CAW CAI HAO CONECT CAW 3 CAO CAP HAW CONECT CAP 3 CAW CAJ HAP CONECT CAJ 3 CAP CAE HAJ CONECT CAE 3 CAJ CAI HAE CONECT CAI 3 CAO CAE CAZ CONECT CAF 3 CAL CAK HAF CONECT CAL 3 CAF CAR HAL CONECT CAR 3 CAL CAX HAR CONECT CAX 3 CAR CAQ HAX CONECT CAQ 3 CAX CAK HAQ CONECT CAK 3 CAF CAQ CAZ CONECT CAN 3 CAH CAV HAN CONECT CAH 3 CAN CAD CAA CONECT CAD 3 CAH CAG HAD CONECT CAG 3 CAD CAM HAG CONECT CAM 3 CAG CAV HAM CONECT CAV 3 CAN CAM CAZ CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAT 4 CB CAZ HAT1 HAT2 CONECT CAZ 4 CAI CAK CAV CAT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAW 1 CAW CONECT HAO 1 CAO END HET DQ7 52 HETNAM DQ7 (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A HETNAM 2 DQ7 CID FORMUL DQ7 C24 H25 N1 O2 RESIDUE DQ8 49 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAU 3 CAA OAC CAV CONECT OAC 1 CAU CONECT CAV 3 CAU CAQ CAK CONECT CAQ 3 CAV CAY HAQ CONECT CAK 3 CAV CAJ HAK CONECT CAJ 3 CAK CAP HAJ CONECT CAP 3 CAJ CAY HAP CONECT CAY 3 CAQ CAP CAZ CONECT CAZ 4 CAY CAX SAT CAW CONECT CAX 3 CAZ CAN CAO CONECT CAN 3 CAX CAH HAN CONECT CAH 3 CAN CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAO HAI CONECT CAO 3 CAX CAI HAO CONECT SAT 2 CAZ CAS CONECT CAS 4 SAT CAR HAS1 HAS2 CONECT CAR 4 CAS NAB HAR1 HAR2 CONECT NAB 3 CAR HAB1 HAB2 CONECT CAW 3 CAZ CAL CAM CONECT CAL 3 CAW CAF HAL CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAG HAD CONECT CAG 3 CAD CAM HAG CONECT CAM 3 CAW CAG HAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG END HET DQ8 49 HETNAM DQ8 1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)e HETNAM 2 DQ8 thanone FORMUL DQ8 C23 H23 N1 O1 S1 RESIDUE DQA 23 CONECT C1 4 C2 C6 C O6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C1 C5 H61 H62 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O5 1 C5 CONECT O6 2 C1 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO6 1 O6 END HET DQA 23 HETSYN DQA 3-DEHYDROQUINIC ACID HETNAM DQA 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID FORMUL DQA C7 H10 O6 RESIDUE DQB 50 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C14 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N10 3 C11 C9 H10 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C4A OA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT OA4 1 C4 CONECT NA2 3 C2 HA21 HA22 CONECT C9 4 N10 C6 H91 H92 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT H10 1 N10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H91 1 C9 CONECT H92 1 C9 END HET DQB 50 HETNAM DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHY HETNAM 2 DQB L]AMINO}BENZOYL)AMINO]BUTANOIC ACID FORMUL DQB C20 H21 N5 O4 RESIDUE DQH 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 4 C9 C11 O27 H10 CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 H23 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 H29 CONECT O30 2 C2 H30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H27 1 O27 CONECT H29 1 O29 CONECT H30 1 O30 END HET DQH 34 HETSYN DQH (2R,3R)-TRANS-DIHYDROQUERCETIN HETNAM DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI HETNAM 2 DQH HYDRO-4H-CHROMEN-4-ONE FORMUL DQH C15 H12 O7 RESIDUE DQN 24 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C1 C5 C6M CONECT C6M 4 C6 H6M1 H6M2 H6M3 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET DQN 24 HETNAM DQN DUROQUINONE FORMUL DQN C10 H12 O2 RESIDUE DQO 53 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N11 CONECT N9 3 C4 C40 C44 CONECT C10 3 C2 C20 C24 CONECT N11 3 C6 C12 C19 CONECT C12 3 N11 N13 O18 CONECT N13 3 C12 C14 H13 CONECT C14 4 C1 N13 H141 H142 CONECT O18 1 C12 CONECT C19 3 N11 C28 C32 CONECT C20 3 C10 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C10 C23 F36 CONECT C28 3 C19 C29 CL39 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C19 C31 CL38 CONECT F36 1 C24 CONECT F37 1 C22 CONECT CL38 1 C32 CONECT CL39 1 C28 CONECT C40 4 N9 C41 H401 H402 CONECT C41 4 C40 N42 H411 H412 CONECT N42 3 C41 C43 H421 CONECT C43 4 N42 C44 H431 H432 CONECT C44 4 N9 C43 H441 H442 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 END HET DQO 53 HETNAM DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZ HETNAM 2 DQO IN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE FORMUL DQO C24 H20 Cl2 F2 N4 O1 RESIDUE DQQ 24 CONECT N1 3 C1 C4 HN1 CONECT C1 4 N1 C2 C5 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 N1 C3 C6 H4 CONECT C5 4 C1 O3 H51 H52 CONECT C6 4 C4 O4 H61 H62 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C6 HO4 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DQQ 24 HETNAM DQQ 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL FORMUL DQQ C6 H13 N1 O4 RESIDUE DQR 66 CONECT C1 4 C2 O1 O5 H1 CONECT C10 4 C20 O10 H101 H102 CONECT C11 4 C21 O11 H111 H112 CONECT C2 4 C1 C3 O2 H7 CONECT C20 4 C10 C30 O1 O20 CONECT C21 4 C11 C31 O10 O21 CONECT C3 4 C2 C4 O3 H8 CONECT C30 4 C20 C40 O30 H30 CONECT C31 4 C21 C41 O31 H31 CONECT C4 4 C3 C5 O4 H9 CONECT C40 4 C30 C50 O40 H40 CONECT C41 4 C31 C51 O41 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C50 4 C40 C60 O20 H50 CONECT C51 4 C41 C61 O21 H51 CONECT C6 4 C5 O6 H61A H62 CONECT C60 4 C50 O60 H601 H602 CONECT C61 4 C51 O61 H611 H612 CONECT O1 2 C1 C20 CONECT O10 2 C10 C21 CONECT O11 2 C11 H11 CONECT O2 2 C2 HO2 CONECT O20 2 C20 C50 CONECT O21 2 C21 C51 CONECT O3 2 C3 HO3 CONECT O30 2 C30 H3 CONECT O31 2 C31 H6 CONECT O4 2 C4 HO4 CONECT O40 2 C40 H2 CONECT O41 2 C41 H4 CONECT O5 2 C1 C5 CONECT O60 2 C60 H60 CONECT O61 2 C61 H61 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C2 CONECT H8 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H9 1 C4 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H5 1 C5 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11 1 O11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 O30 CONECT H6 1 O31 CONECT HO4 1 O4 CONECT H2 1 O40 CONECT H4 1 O41 CONECT H60 1 O60 CONECT H61 1 O61 CONECT HO6 1 O6 END HET DQR 66 HETSYN DQR 1-KESTOSE HETNAM DQR beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl al HETNAM 2 DQR pha-D-glucopyranoside FORMUL DQR C18 H32 O16 RESIDUE DQT 58 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CME CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CA1 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 CB1 HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CA1 3 O2 OA1 CA2 CONECT OA1 1 CA1 CONECT CA2 3 CA1 CA3 CA7 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 CA8 CONECT CA6 3 CA5 CA7 HA6 CONECT CA7 3 CA2 CA6 HA7 CONECT CA8 4 CA5 HA8 HA8A HA8B CONECT CB1 3 N3 OB1 CB2 CONECT OB1 1 CB1 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 CB8 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT CB8 4 CB5 HB8 HB8A HB8B CONECT CME 4 O1 HME HMEA HMEB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HA8 1 CA8 CONECT HA8A 1 CA8 CONECT HA8B 1 CA8 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB7 1 CB7 CONECT HB8 1 CB8 CONECT HB8A 1 CB8 CONECT HB8B 1 CB8 CONECT HME 1 CME CONECT HMEA 1 CME CONECT HMEB 1 CME END HET DQT 58 HETSYN DQT methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D- HETSYN 2 DQT talopyranoside HETNAM DQT methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoy HETNAM 2 DQT l)amino]-beta-D-talopyranoside FORMUL DQT C23 H27 N1 O7 RESIDUE DQU 21 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 HN41 HN42 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 2 C7 HO1 CONECT C4 3 C3 C7 C5 CONECT C5 3 C6 C4 H5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT H5 1 C5 END HET DQU 21 HETSYN DQU 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE HETNAM DQU 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE FORMUL DQU C8 H8 N4 O1 RESIDUE DQX 64 CONECT F1 1 C2 CONECT C2 3 F1 C3 C8 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 F47 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C8 C10 CONECT C8 3 C2 C7 H8 CONECT C10 3 C7 C11 C22 CONECT C11 3 C10 N12 C17 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C24 CONECT C14 3 C13 N16 H14 CONECT N16 2 C14 C17 CONECT C17 3 C11 N16 C18 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C22 H20 CONECT C22 3 C10 C20 H22 CONECT C24 3 C13 C25 C29 CONECT C25 3 C24 N27 H25 CONECT N27 3 C25 N28 C31 CONECT N28 2 N27 C29 CONECT C29 3 C24 N28 H29 CONECT C31 4 N27 C33 C44 H31 CONECT C33 4 C31 C36 H33 H33A CONECT C36 4 C33 N39 H36 H36A CONECT N39 3 C36 C41 HN39 CONECT C41 4 N39 C44 H41 H41A CONECT C44 4 C31 C41 H44 H44A CONECT F47 1 C4 CONECT C48 4 C3 N51 H48 H48A CONECT N51 3 C48 C52 C62 CONECT C52 4 N51 C55 H52 H52A CONECT C55 4 C52 O58 H55 H55A CONECT O58 2 C55 C59 CONECT C59 4 O58 C62 H59 H59A CONECT C62 4 N51 C59 H62 H62A CONECT H5 1 C5 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN39 1 N39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 END HET DQX 64 HETNAM DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-pi HETNAM 2 DQX peridin-4-yl-1H-pyrazol-4-yl)quinoxaline FORMUL DQX C27 H28 F2 N6 O1 RESIDUE DQY 20 CONECT S 4 C3 CM1 CM2 HS CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C1 HO2 CONECT C3 4 S C2 H3 H3A CONECT CM1 4 S HM1 HM1A HM1B CONECT CM2 4 S HM2 HM2A HM2B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HS 1 S END HET DQY 20 HETNAM DQY 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid FORMUL DQY C5 H12 O2 S1 RESIDUE DR0 33 CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF NAD HAE1 HAE2 CONECT NAD 4 CAE CAC CAK CAB CONECT CAC 4 NAD HAC1 HAC2 HAC3 CONECT CAK 4 NAD HAK1 HAK2 HAK3 CONECT CAB 4 NAD OAA HAB1 HAB2 CONECT OAA 2 CAB HAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA 1 OAA END HET DR0 33 HETNAM DR0 N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM FORMUL DR0 C9 H22 N1 O1 1+ RESIDUE DR1 30 CONECT C1 3 C2 C17 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 N8 C15 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C7 C14 N16 CONECT N16 3 C15 C17 C18 CONECT C17 3 C1 C5 N16 CONECT C18 4 N16 H181 H182 H183 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET DR1 30 HETSYN DR1 CRYPTOLEPINE HETNAM DR1 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE FORMUL DR1 C16 H12 N2 RESIDUE DR2 71 CONECT OAZ 2 CBV HAZ CONECT CBV 4 OAZ CBS CBU HBV CONECT CBS 4 CBV NAX CBI HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 3 NAX CAB OAD CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 1 CBF CONECT CBI 4 CBS OAH OBA HBI CONECT OAH 2 CBI HAH CONECT OBA 2 CBI CBK CONECT CBK 4 OBA CAV CBU HBK CONECT CAV 4 CBK OAG HAV1 HAV2 CONECT OAG 2 CAV HAG CONECT CBU 4 CBV CBK O1' HBU CONECT O1' 2 CBU C1' CONECT C1' 4 O1' O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H1 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' CBQ CONECT CBQ 4 O2' OBB CBO HBQ CONECT OBB 2 CBQ CBH CONECT CBH 4 OBB CAC CBL HBH CONECT CAC 4 CBH HAC1 HAC2 HAC3 CONECT CBL 4 CBH OAI CBN HBL CONECT OAI 2 CBL HAI CONECT CBN 4 CBL OAK CBO HBN CONECT OAK 2 CBN HAK CONECT CBO 4 CBQ CBN OAL HBO CONECT OAL 2 CBO HAL CONECT HAZ 1 OAZ CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAX 1 NAX CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBK 1 CBK CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAG 1 OAG CONECT HBU 1 CBU CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT HBQ 1 CBQ CONECT HBH 1 CBH CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBL 1 CBL CONECT HAI 1 OAI CONECT HBN 1 CBN CONECT HAK 1 OAK CONECT HBO 1 CBO CONECT HAL 1 OAL END HET DR2 71 HETSYN DR2 H TYPE II TRISACCHARIDE HETNAM DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANO HETNAM 2 DR2 SYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE FORMUL DR2 C20 H35 N1 O15 RESIDUE DR3 71 CONECT OAL 2 CBO HAL CONECT CBO 4 OAL CBN CBQ HBO CONECT CBN 4 CBO OAK CBL HBN CONECT OAK 2 CBN HAK CONECT CBL 4 CBN OAI CBH HBL CONECT OAI 2 CBL HAI CONECT CBH 4 CBL CAC OBB HBH CONECT CAC 4 CBH HAC1 HAC2 HAC3 CONECT OBB 2 CBH CBQ CONECT CBQ 4 CBO OBB O2' HBQ CONECT O2' 2 CBQ C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' O1' H1' CONECT O1' 2 C1' CBV CONECT CBV 4 O1' CBU CBS HBV CONECT CBU 4 CBV OAE CBK HBU CONECT OAE 2 CBU HAE CONECT CBK 4 CBU CAV OBA HBK CONECT CAV 4 CBK OAG HAV1 HAV2 CONECT OAG 2 CAV HAG CONECT OBA 2 CBK CBI CONECT CBI 4 OBA OAH CBS HBI CONECT OAH 2 CBI HAH CONECT CBS 4 CBV CBI NAX HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 3 NAX CAB OAD CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 1 CBF CONECT HAL 1 OAL CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAK 1 OAK CONECT HBL 1 CBL CONECT HAI 1 OAI CONECT HBH 1 CBH CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBQ 1 CBQ CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H1' 1 C1' CONECT HBV 1 CBV CONECT HBU 1 CBU CONECT HAE 1 OAE CONECT HBK 1 CBK CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAG 1 OAG CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBS 1 CBS CONECT HAX 1 NAX CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET DR3 71 HETSYN DR3 H TYPE I TRISACCHARIDE HETNAM DR3 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactop HETNAM 2 DR3 yranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyr HETNAM 3 DR3 anose FORMUL DR3 C20 H35 N1 O15 RESIDUE DR4 54 CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT OAP 2 CAA CAS CONECT CAS 3 OAP OAB CAO CONECT OAB 1 CAS CONECT CAO 4 CAS CAL HAO1 HAO2 CONECT CAL 4 CAO CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAG HAH1 HAH2 CONECT CAG 4 CAH CAI HAG1 HAG2 CONECT CAI 4 CAG CAK HAI1 HAI2 CONECT CAK 4 CAI CAM HAK1 HAK2 CONECT CAM 4 CAK O1 HAM1 HAM2 CONECT O1 2 CAM C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DR4 54 HETSYN DR4 GALACTOSE GREASE HETNAM DR4 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE FORMUL DR4 C16 H30 O8 RESIDUE DR5 48 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 CAX CONECT CAX 4 O1 CAS CAU HAX CONECT CAS 4 CAX OAH CAR HAS CONECT OAH 2 CAS HAH CONECT CAR 4 CAS OAG CAV HAR CONECT OAG 2 CAR HAG CONECT CAV 4 CAR OAK OAM HAV CONECT OAK 2 CAV CAA CONECT CAA 4 OAK HAA1 HAA2 HAA3 CONECT OAM 2 CAV CAU CONECT CAU 4 CAX OAM CAJ HAU CONECT CAJ 4 CAU OAC HAJ1 HAJ2 CONECT OAC 2 CAJ HAC CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HAX 1 CAX CONECT HAS 1 CAS CONECT HAH 1 OAH CONECT HAR 1 CAR CONECT HAG 1 OAG CONECT HAV 1 CAV CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU 1 CAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC END HET DR5 48 HETSYN DR5 BETA-METHYLLACTOSIDE HETNAM DR5 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE FORMUL DR5 C13 H24 O11 RESIDUE DR6 247 CONECT CAA 4 CAT HA1 HA2 HA3 CONECT CAT 4 CAA CAS CAZ CAU CONECT CAS 4 CAT H1S H2S H3SA CONECT CAZ 4 CAT H1ZA H2ZA H3Z CONECT CAU 4 CAT CAV H1UA H2UA CONECT CAV 4 CAU CAB CBA CAW CONECT CAB 4 CAV H1B H2B H3B CONECT CBA 4 CAV HB1 HB2 HB3 CONECT CAW 3 CAV CAX CAC CONECT CAX 3 CAW CAY H1XA CONECT CAY 3 CAX CAE H1Y CONECT CAC 3 CAW CAD H1C CONECT CAD 3 CAC CAE H1D CONECT CAE 3 CAY CAD OAF CONECT OAF 2 CAE CAG CONECT CAG 4 OAF CAH H1G H2G CONECT CAH 4 CAG OAI H1 H2 CONECT OAI 2 CAH CAJ CONECT CAJ 4 OAI CAK H1J H2J CONECT CAK 4 CAJ OAL HK H2KA CONECT OAL 2 CAK CAM CONECT CAM 4 OAL CAN H1M H2M CONECT CAN 4 CAM OAO H1NA H2NA CONECT OAO 2 CAN CAP CONECT CAP 4 OAO CAQ H1P H2P CONECT CAQ 4 CAP OAR H1QA H2QA CONECT OAR 2 CAQ CA1 CONECT CA1 4 OAR CA2 H11 H12 CONECT CA2 4 CA1 OA3 H21 H22 CONECT OA3 2 CA2 CA4 CONECT CA4 4 OA3 CA5 H14 H24 CONECT CA5 4 CA4 OA6 H15 H25 CONECT OA6 2 CA5 CA7 CONECT CA7 4 OA6 CA8 H17 H27 CONECT CA8 4 CA7 OBA H18 H28 CONECT OBA 2 CA8 CBB CONECT CBB 4 OBA CBC HAB HBB CONECT CBC 4 CBB OBD HAC HBC CONECT OBD 2 CBC CBE CONECT CBE 4 OBD CBF H1E H2E CONECT CBF 4 CBE OBG H1F H2F CONECT OBG 2 CBF CBH CONECT CBH 4 OBG CBI H1H H2H CONECT CBI 4 CBH OBJ H1I H2I CONECT OBJ 2 CBI CBK CONECT CBK 4 OBJ CBL H1K H2K CONECT CBL 4 CBK OBM H1L H2L CONECT OBM 2 CBL CBN CONECT CBN 4 OBM CBO H1N H2N CONECT CBO 4 CBN OBP H1O H2O CONECT OBP 2 CBO CBQ CONECT CBQ 4 OBP CBR H1Q H2Q CONECT CBR 4 CBQ OBS H1R H2R CONECT OBS 2 CBR CBT CONECT CBT 4 OBS CBU H1T H2T CONECT CBU 4 CBT OBV H1U H2U CONECT OBV 2 CBU CBW CONECT CBW 4 OBV CBX H1W H2W CONECT CBX 4 CBW OBY H1X H2X CONECT OBY 2 CBX CBZ CONECT CBZ 4 OBY CCA H1Z H2Z CONECT CCA 4 CBZ OCB H4A H5A CONECT OCB 2 CCA CCC CONECT CCC 4 OCB CCD HC4 HC5 CONECT CCD 4 CCC OCE H4D H5D CONECT OCE 2 CCD CCF CONECT CCF 4 OCE CCG H3F H4F CONECT CCG 4 CCF OCH H3G H4G CONECT OCH 2 CCG CCI CONECT CCI 4 OCH CCJ H3I H4I CONECT CCJ 4 CCI OCK H3J H4J CONECT OCK 2 CCJ CCL CONECT CCL 4 OCK CCM H3L H4L CONECT CCM 4 CCL OCN H3M H4M CONECT OCN 2 CCM CCO CONECT CCO 4 OCN CCP H3O H4O CONECT CCP 4 CCO OCQ H3P H4P CONECT OCQ 2 CCP CCR CONECT CCR 4 OCQ CCS H3R H4R CONECT CCS 4 CCR OCT H3S H4S CONECT OCT 2 CCS CCU CONECT CCU 4 OCT CCV H3U H4U CONECT CCV 4 CCU OCW H3V H4V CONECT OCW 2 CCV CCX CONECT CCX 4 OCW CCY H3X H3Y CONECT CCY 4 CCX OCZ HCY1 HCY2 CONECT OCZ 2 CCY CDA CONECT CDA 4 OCZ CDB H6A H6B CONECT CDB 4 CDA ODC HDA1 HDA2 CONECT ODC 2 CDB CDD CONECT CDD 4 ODC CDE HDB1 HDB2 CONECT CDE 4 CDD ODF HDC1 HDC2 CONECT ODF 2 CDE CDG CONECT CDG 4 ODF CDH HDD1 HDD2 CONECT CDH 4 CDG ODI HZH1 HZH2 CONECT ODI 2 CDH CDJ CONECT CDJ 4 ODI CDK HDE1 HDE2 CONECT CDK 4 CDJ ODL HDF1 HDF2 CONECT ODL 2 CDK CDM CONECT CDM 4 ODL CDN HDG1 HDG2 CONECT CDN 4 CDM ODO HDH1 HDH2 CONECT ODO 2 CDN CDP CONECT CDP 4 ODO CDQ HDI1 HDI2 CONECT CDQ 4 CDP ODR HDJ1 HDJ2 CONECT ODR 2 CDQ HDK1 CONECT HA1 1 CAA CONECT HA2 1 CAA CONECT HA3 1 CAA CONECT H1S 1 CAS CONECT H2S 1 CAS CONECT H3SA 1 CAS CONECT H1ZA 1 CAZ CONECT H2ZA 1 CAZ CONECT H3Z 1 CAZ CONECT H1UA 1 CAU CONECT H2UA 1 CAU CONECT H1B 1 CAB CONECT H2B 1 CAB CONECT H3B 1 CAB CONECT HB1 1 CBA CONECT HB2 1 CBA CONECT HB3 1 CBA CONECT H1XA 1 CAX CONECT H1Y 1 CAY CONECT H1C 1 CAC CONECT H1D 1 CAD CONECT H1G 1 CAG CONECT H2G 1 CAG CONECT H1 1 CAH CONECT H2 1 CAH CONECT H1J 1 CAJ CONECT H2J 1 CAJ CONECT HK 1 CAK CONECT H2KA 1 CAK CONECT H1M 1 CAM CONECT H2M 1 CAM CONECT H1NA 1 CAN CONECT H2NA 1 CAN CONECT H1P 1 CAP CONECT H2P 1 CAP CONECT H1QA 1 CAQ CONECT H2QA 1 CAQ CONECT H11 1 CA1 CONECT H12 1 CA1 CONECT H21 1 CA2 CONECT H22 1 CA2 CONECT H14 1 CA4 CONECT H24 1 CA4 CONECT H15 1 CA5 CONECT H25 1 CA5 CONECT H17 1 CA7 CONECT H27 1 CA7 CONECT H18 1 CA8 CONECT H28 1 CA8 CONECT HAB 1 CBB CONECT HBB 1 CBB CONECT HAC 1 CBC CONECT HBC 1 CBC CONECT H1E 1 CBE CONECT H2E 1 CBE CONECT H1F 1 CBF CONECT H2F 1 CBF CONECT H1H 1 CBH CONECT H2H 1 CBH CONECT H1I 1 CBI CONECT H2I 1 CBI CONECT H1K 1 CBK CONECT H2K 1 CBK CONECT H1L 1 CBL CONECT H2L 1 CBL CONECT H1N 1 CBN CONECT H2N 1 CBN CONECT H1O 1 CBO CONECT H2O 1 CBO CONECT H1Q 1 CBQ CONECT H2Q 1 CBQ CONECT H1R 1 CBR CONECT H2R 1 CBR CONECT H1T 1 CBT CONECT H2T 1 CBT CONECT H1U 1 CBU CONECT H2U 1 CBU CONECT H1W 1 CBW CONECT H2W 1 CBW CONECT H1X 1 CBX CONECT H2X 1 CBX CONECT H1Z 1 CBZ CONECT H2Z 1 CBZ CONECT H4A 1 CCA CONECT H5A 1 CCA CONECT HC4 1 CCC CONECT HC5 1 CCC CONECT H4D 1 CCD CONECT H5D 1 CCD CONECT H3F 1 CCF CONECT H4F 1 CCF CONECT H3G 1 CCG CONECT H4G 1 CCG CONECT H3I 1 CCI CONECT H4I 1 CCI CONECT H3J 1 CCJ CONECT H4J 1 CCJ CONECT H3L 1 CCL CONECT H4L 1 CCL CONECT H3M 1 CCM CONECT H4M 1 CCM CONECT H3O 1 CCO CONECT H4O 1 CCO CONECT H3P 1 CCP CONECT H4P 1 CCP CONECT H3R 1 CCR CONECT H4R 1 CCR CONECT H3S 1 CCS CONECT H4S 1 CCS CONECT H3U 1 CCU CONECT H4U 1 CCU CONECT H3V 1 CCV CONECT H4V 1 CCV CONECT H3X 1 CCX CONECT H3Y 1 CCX CONECT HCY1 1 CCY CONECT HCY2 1 CCY CONECT H6A 1 CDA CONECT H6B 1 CDA CONECT HDA1 1 CDB CONECT HDA2 1 CDB CONECT HDB1 1 CDD CONECT HDB2 1 CDD CONECT HDC1 1 CDE CONECT HDC2 1 CDE CONECT HDD1 1 CDG CONECT HDD2 1 CDG CONECT HZH1 1 CDH CONECT HZH2 1 CDH CONECT HDE1 1 CDJ CONECT HDE2 1 CDJ CONECT HDF1 1 CDK CONECT HDF2 1 CDK CONECT HDG1 1 CDM CONECT HDG2 1 CDM CONECT HDH1 1 CDN CONECT HDH2 1 CDN CONECT HDI1 1 CDP CONECT HDI2 1 CDP CONECT HDJ1 1 CDQ CONECT HDJ2 1 CDQ CONECT HDK1 1 ODR END HET DR6 247 HETSYN DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYO HETSYN 2 DR6 XYETHEYLENE, TRITON X-305, ANAPOE-305 HETNAM DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDR HETNAM 2 DR6 OXY-POLY(OXY-1,2-ETHANEDIYL) FORMUL DR6 C74 H142 O31 RESIDUE DR7 103 CONECT CAA 4 OBI HAA1 HAA2 HAA3 CONECT OBI 2 CAA CBK CONECT CBK 3 OBI OAI N CONECT OAI 1 CBK CONECT N 3 CBK CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAE CG2 CG1 CONECT CAE 4 CB HAE1 HAE2 HAE3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O NBG CONECT O 1 C CONECT NBG 3 C CBT HBG CONECT CBT 4 NBG CBA CBS HBT CONECT CBA 4 CBT CBO HBA1 HBA2 CONECT CBO 3 CBA CAT CAU CONECT CAT 3 CBO CAP HAT CONECT CAP 3 CAT CAN HAP CONECT CAN 3 CAP CAQ HAN CONECT CAQ 3 CAN CAU HAQ CONECT CAU 3 CBO CAQ HAU CONECT CBS 4 CBT OAM CBC HBS CONECT OAM 2 CBS HAM CONECT CBC 4 CBS NBW HBC1 HBC2 CONECT NBW 3 CBC NBH CBB CONECT NBH 3 NBW CBN HBH CONECT CBN 3 NBH OAL CBV CONECT OAL 1 CBN CONECT CBV 4 CBN CBY NBF HBV CONECT CBY 4 CBV CAH CAF CAG CONECT CAH 4 CBY HAH1 HAH2 HAH3 CONECT CAF 4 CBY HAF1 HAF2 HAF3 CONECT CAG 4 CBY HAG1 HAG2 HAG3 CONECT NBF 3 CBV CBL HBF CONECT CBL 3 NBF OAJ OBJ CONECT OAJ 1 CBL CONECT OBJ 2 CBL CAB CONECT CAB 4 OBJ HAB1 HAB2 HAB3 CONECT CBB 4 NBW CBP HBB1 HBB2 CONECT CBP 3 CBB CAW CAX CONECT CAW 3 CBP CAY HAW CONECT CAY 3 CAW CBQ HAY CONECT CAX 3 CBP CAZ HAX CONECT CAZ 3 CAX CBQ HAZ CONECT CBQ 3 CAY CAZ CBR CONECT CBR 3 CBQ CAV NBD CONECT CAV 3 CBR CAR HAV CONECT CAR 3 CAV CAO HAR CONECT CAO 3 CAR CAS HAO CONECT CAS 3 CAO NBD HAS CONECT NBD 2 CBR CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN 1 N CONECT HA 1 CA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBG 1 NBG CONECT HBT 1 CBT CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HBS 1 CBS CONECT HAM 1 OAM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBH 1 NBH CONECT HBV 1 CBV CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HBF 1 NBF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS END HET DR7 103 HETSYN DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TER HETSYN 2 DR7 T-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL HETSYN 3 DR7 )-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE HETNAM DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4, HETNAM 2 DR7 11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]MET HETNAM 3 DR7 HYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL HETNAM 4 DR7 ESTER FORMUL DR7 C38 H52 N6 O7 RESIDUE DR8 23 CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAI 2 CAJ CAH CONECT CAH 2 CAI CAG CONECT CAG 2 CAH CAF CONECT CAF 2 CAG CAE CONECT CAE 2 CAF CAD CONECT CAD 2 CAE NAC CONECT NAC 4 CAD CAK CAA CAB CONECT CAK 4 NAC HAK1 HAK2 HAK3 CONECT CAA 4 NAC HAA1 HAA2 HAA3 CONECT CAB 4 NAC HAB1 HAB2 HAB3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET DR8 23 HETNAM DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM FORMUL DR8 C10 H12 N1 1+ RESIDUE DR9 126 CONECT CBX 4 CBV HBX1 HBX2 HBX3 CONECT CBV 4 CBX CBS HBV1 HBV2 CONECT CBS 4 CBV CBH HBS1 HBS2 CONECT CBH 4 CBS CAQ HBH1 HBH2 CONECT CAQ 4 CBH CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 3 CAE OAA OAC CONECT OAA 1 CAD CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CBE HAB1 HAB2 CONECT CBE 4 CAB CBK OBD HBE CONECT CBK 4 CBE OBL HBK1 HBK2 CONECT OBL 2 CBK PBM CONECT PBM 4 OBL OBU OBF OBN CONECT OBU 1 PBM CONECT OBF 2 PBM HBF CONECT OBN 2 PBM CBO CONECT CBO 4 OBN CBP HBO1 HBO2 CONECT CBP 4 CBO OBG CBQ HBP CONECT OBG 2 CBP HBG CONECT CBQ 4 CBP OBR HBQ1 HBQ2 CONECT OBR 2 CBQ HBR CONECT OBD 2 CBE CBC CONECT CBC 3 OBD OBJ CBB CONECT OBJ 1 CBC CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CBI HAR1 HAR2 CONECT CBI 4 CAR CBT HBI1 HBI2 CONECT CBT 4 CBI CBW HBT1 HBT2 CONECT CBW 4 CBT CBY HBW1 HBW2 CONECT CBY 4 CBW HBY1 HBY2 HBY3 CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBX3 1 CBX CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBE 1 CBE CONECT HBK1 1 CBK CONECT HBK2 1 CBK xxCONECT HBF 1 OBF CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP 1 CBP CONECT HBG 1 OBG CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR 1 OBR CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBY3 1 CBY END HET DR9 126 HETSYN DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETSYN 2 DR9 ORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADE HETSYN 3 DR9 C-9-ENOATE HETNAM DR9 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL HETNAM 2 DR9 GLYCEROL FORMUL DR9 C40 H75 O10 P1 RESIDUE DRA 106 CONECT O4 2 C4 HO4 CONECT C4 3 O4 C3 C16 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C16 3 C4 C15 C5 CONECT C15 3 C16 C1 C12 CONECT C1 3 C2 C15 H1 CONECT C5 3 C16 O5 C17 CONECT O5 1 C5 CONECT C17 3 C5 C18 C6 CONECT C18 3 C17 C12 C11 CONECT C12 3 C15 C18 O12 CONECT O12 1 C12 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C20 3 C6 C19 C7 CONECT C19 3 C20 C11 C10 CONECT C11 3 C18 C19 H11 CONECT C10 4 C19 O10 C9 H10 CONECT O10 2 C10 HO0 CONECT C9 4 C10 O9 C13 C8 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C20 C8 O7 H7 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C7' C8' CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' C31 CONECT C31 4 O4' C32 O11 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 O16 C35 H33 CONECT O16 2 C33 HO16 CONECT O11 2 C31 C34 CONECT C34 4 O11 C36 C35 H34 CONECT C36 4 C34 H361 H362 H363 CONECT C35 4 C33 C34 O13 H35 CONECT O13 2 C35 C37 CONECT C37 4 O13 O14 C38 H37 CONECT O14 2 C37 C39 CONECT C39 4 O14 C41 C42 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C38 4 C37 C40 H381 H382 CONECT C40 4 C38 C42 H401 H402 CONECT C42 3 C39 C40 O15 CONECT O15 1 C42 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO0 1 O10 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT HO16 1 O16 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 END HET DRA 106 HETNAM DRA 11-DEOXY-BETA-RHODOMYCIN FORMUL DRA C40 H51 N1 O14 RESIDUE DRB 116 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H383 H382 H381 CONECT C39 4 C22 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C48 H462 H461 CONECT O47 1 C48 CONECT C48 3 C46 O47 N49 CONECT N49 3 C48 C53 H49 CONECT C50 4 C51 C57 C58 H50 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 C59 H52 CONECT C53 4 N49 C52 C54 H53 CONECT C54 4 C53 C55 C58 H54 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 H572 H571 CONECT C58 4 C50 C54 H582 H581 CONECT C59 4 C52 C56 H592 H591 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H56 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 END HET DRB 116 HETNAM DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C HETNAM 2 DRB 9-ADAMANTANE RUTHENIUM (II) FORMUL DRB C50 H57 N7 O1 Ru1 2+ RESIDUE DRC 48 CONECT O24 2 C21 C23 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 O24 C20 H211 H212 CONECT C22 4 C23 N19 H221 H222 CONECT C23 4 O24 C22 H231 H232 CONECT N19 3 C20 C22 C18 CONECT C18 4 N19 C17 H181 H182 CONECT C17 4 C18 N16 H171 H172 CONECT N16 3 C17 C15 H16 CONECT C15 3 N16 O15 C4 CONECT O15 1 C15 CONECT N9 3 C9 HN91 HN92 CONECT C4 3 C15 C3 C12 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C11 HC1 CONECT C11 3 C1 C12 C9 CONECT C12 3 C4 C11 N10 CONECT C9 3 N9 C11 C13 CONECT C13 3 C9 C14 C8 CONECT C14 3 C13 N10 C5 CONECT N10 2 C12 C14 CONECT C8 3 C13 C7 HC8 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT C5 3 C14 C6 HC5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 END HET DRC 48 HETNAM DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMID HETNAM 2 DRC E FORMUL DRC C20 H22 N4 O2 RESIDUE DRD 76 CONECT CAV 3 CAY CBA HAV CONECT CAY 3 CAV CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAZ HAW CONECT CAZ 3 CAW CBA HAZ CONECT CBA 3 CAV CAZ CBB CONECT CBB 3 CBA OBO CBC CONECT OBO 1 CBB CONECT CBC 3 CBB CBH CBD CONECT CBH 3 CBC CBE HBH CONECT CBD 3 CBC CBG HBD CONECT CBG 3 CBD CBF HBG CONECT CBF 3 CBG CBK CBE CONECT CBK 3 CBF CBL CAE CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM HBN1 HBN2 HBN3 CONECT CBE 3 CBH CBF CBI CONECT CBI 3 CBE CBJ HBI CONECT CBJ 3 CBI CAE HBJ CONECT CAE 3 CBK CBJ OAD CONECT OAD 2 CAE CAC CONECT CAC 4 OAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAT HAA1 HAA2 CONECT NAT 3 CAA CAU CAO CONECT CAU 3 NAT CAM HAU CONECT CAM 3 CAU CAN HAM CONECT CAN 3 CAM CAO CAS CONECT CAO 3 NAT CAN CAR CONECT CAR 3 CAO CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAS HAP CONECT CAS 3 CAN CAP OAF CONECT OAF 2 CAS CAG CONECT CAG 4 OAF CAL CAK CAH CONECT CAL 4 CAG HAL1 HAL2 HAL3 CONECT CAK 4 CAG HAK1 HAK2 HAK3 CONECT CAH 3 CAG OAJ OAI CONECT OAJ 2 CAH HAJ CONECT OAI 1 CAH CONECT HAJ 1 OAJ CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBJ 1 CBJ CONECT HBI 1 CBI CONECT HBH 1 CBH CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBN3 1 CBN CONECT HAZ 1 CAZ CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK END HET DRD 76 HETSYN DRD 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1 HETSYN 2 DRD H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID HETNAM DRD 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H HETNAM 2 DRD -INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID FORMUL DRD C35 H35 N1 O5 RESIDUE DRE 44 CONECT NAA 3 CAB HAA1 HAA2 CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF NAH HAG1 HAG2 CONECT NAH 3 CAG CAI HAH CONECT CAI 4 NAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAN HAO1 HAO2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 NAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 NAO CONECT HAO2 1 NAO END HET DRE 44 HETSYN DRE BIS(HEXAMETHYLENE)TRIAMINE HETNAM DRE N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE FORMUL DRE C12 H29 N3 RESIDUE DRF 56 CONECT O45 2 C44 H45 CONECT C44 3 O45 O55 C41 CONECT O55 1 C44 CONECT C41 4 C44 O46 C40 H41 CONECT O46 2 C41 C48 CONECT C48 4 O46 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT C40 4 C41 C33 H401 H402 CONECT C33 3 C40 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C30 H35 CONECT C30 3 C35 O27 C31 CONECT O27 2 C30 C24 CONECT C24 4 O27 C23 H241 H242 CONECT C23 4 C24 N22 H231 H232 CONECT N22 3 C23 C11 C3 CONECT C11 3 N22 C16 C12 CONECT C16 3 C11 O21 C15 CONECT O21 2 C16 C4 CONECT C4 3 O21 C3 C5 CONECT C3 3 N22 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 H32 CONECT H45 1 O45 CONECT H41 1 C41 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H31 1 C31 CONECT H32 1 C32 END HET DRF 56 HETSYN DRF RAGAGLITAZAR HETNAM DRF (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHEN HETNAM 2 DRF YL}PROPANOIC ACID FORMUL DRF C25 H25 N1 O5 RESIDUE DRG 26 CONECT C4 3 C14 C3 HC4 CONECT C14 3 C4 C5 C13 CONECT C5 4 C14 C6 HC51 HC52 CONECT C6 4 C5 C11 HC61 HC62 CONECT C11 3 C6 C7 C12 CONECT C7 3 C11 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 H10C CONECT C12 3 C11 C10 C13 CONECT C13 3 C14 C12 N1 CONECT N1 2 C13 N2 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 N3 CONECT N3 3 C3 HN31 HN32 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET DRG 26 HETNAM DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE FORMUL DRG C12 H11 N3 RESIDUE DRH 69 CONECT CAB 4 CAO HAB1 HAB2 HAB3 CONECT CAO 4 CAB CBG HAO1 HAO2 CONECT CBG 4 CAO CAZ CAC OAX CONECT CAZ 3 CBG OAE OAD CONECT OAE 2 CAZ HOAE CONECT OAD 1 CAZ CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT OAX 2 CBG CBB CONECT CBB 3 OAX CAK CAJ CONECT CAK 3 CBB CAI HAK CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CBB CAH HAJ CONECT CAH 3 CAJ CBA HAH CONECT CBA 3 CAI CAH CAT CONECT CAT 4 CBA CAV HAT1 HAT2 CONECT CAV 4 CAT NBF HAV1 HAV2 CONECT NBF 3 CAV CAU CBC CONECT CAU 4 NBF CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAN HAP1 HAP2 CONECT CAN 4 CAP CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CBC 3 NBF OAY NAW CONECT OAY 2 CBC CBE CONECT CBE 3 OAY CAM CBD CONECT CAM 3 CBE CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAL HAF CONECT CAL 3 CAF CBD HAL CONECT CBD 3 CBE CAL NAW CONECT NAW 2 CBC CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL END HET DRH 69 HETNAM DRH (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH HETNAM 2 DRH ENOXY)-2-METHYLBUTANOIC ACID FORMUL DRH C27 H36 N2 O4 RESIDUE DRI 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C5 4 C4 O5 C6 H5 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 H41 H42 H43 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET DRI 25 HETSYN DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE HETNAM DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE FORMUL DRI C7 H14 O4 RESIDUE DRJ 69 CONECT CAB 4 CAO HAB1 HAB2 HAB3 CONECT CAO 4 CAB CBG HAO1 HAO2 CONECT CBG 4 CAO CAZ CAC OAX CONECT CAZ 3 CBG OAE OAD CONECT OAE 2 CAZ HOAE CONECT OAD 1 CAZ CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT OAX 2 CBG CBB CONECT CBB 3 OAX CAK CAJ CONECT CAK 3 CBB CAI HAK CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CBB CAH HAJ CONECT CAH 3 CAJ CBA HAH CONECT CBA 3 CAI CAH CAT CONECT CAT 4 CBA CAV HAT1 HAT2 CONECT CAV 4 CAT NBF HAV1 HAV2 CONECT NBF 3 CAV CAU CBC CONECT CAU 4 NBF CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAN HAP1 HAP2 CONECT CAN 4 CAP CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CBC 3 NBF OAY NAW CONECT OAY 2 CBC CBE CONECT CBE 3 OAY CAM CBD CONECT CAM 3 CBE CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAL HAF CONECT CAL 3 CAF CBD HAL CONECT CBD 3 CBE CAL NAW CONECT NAW 2 CBC CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL END HET DRJ 69 HETNAM DRJ (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH HETNAM 2 DRJ ENOXY)-2-METHYLBUTANOIC ACID FORMUL DRJ C27 H36 N2 O4 RESIDUE DRK 46 CONECT OAA 1 CAS CONECT CAS 3 OAA NAP CAV CONECT NAP 2 CAS CAW CONECT CAW 3 NAP CAH CAZ CONECT CAH 3 CAW CAE HAH CONECT CAE 3 CAH CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAZ HAK CONECT CAZ 3 CAW CAK CAV CONECT CAV 3 CAS CAZ CAT CONECT CAT 3 CAV NAQ CAU CONECT NAQ 3 CAT CAX HNAQ CONECT CAX 3 NAQ CAI CAY CONECT CAI 3 CAX CAD HAI CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF CAY HAJ CONECT CAY 3 CAX CAJ CAU CONECT CAU 3 CAT CAY NAO CONECT NAO 3 CAU OAR HNAO CONECT OAR 2 NAO CAM CONECT CAM 4 OAR CAN HAM HAMA CONECT CAN 4 CAM CBA HAN HANA CONECT CBA 4 CAN OAC CAL HBA CONECT OAC 2 CBA HOAC CONECT CAL 4 CBA OAB HAL HALA CONECT OAB 2 CAL HOAB CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HNAO 1 NAO CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HBA 1 CBA CONECT HOAC 1 OAC CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAB 1 OAB CONECT HNAQ 1 NAQ END HET DRK 46 HETSYN DRK Indirubin_E804 HETNAM DRK 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-bii HETNAM 2 DRK ndol-2'-one FORMUL DRK C20 H19 N3 O4 RESIDUE DRL 22 CONECT C1A 4 C1I H1A H1AA H1AB CONECT C1I 3 C1A N1G N1F CONECT N1G 2 C1I C1J CONECT C1J 3 N1G C1D C1K CONECT C1D 4 C1J C1C H1D H1DA CONECT C1C 4 C1D S1H H1C H1CA CONECT S1H 2 C1C C1E CONECT C1E 4 S1H C1K H1E H1EA CONECT C1K 3 C1J C1E C1L CONECT C1L 3 C1K O1B N1F CONECT O1B 1 C1L CONECT N1F 3 C1I C1L HN1F CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT HN1F 1 N1F END HET DRL 22 HETNAM DRL 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimid HETNAM 2 DRL in-4-one FORMUL DRL C8 H10 N2 O1 S1 RESIDUE DRM 34 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 C6' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT C6' 4 P O5' H6'1 H6'2 CONECT O5' 2 C6' C5' CONECT C5' 4 O5' C4' C1' H5' CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C5' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET DRM 34 HETSYN DRM 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL, PMCP-U HETNAM DRM {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CY HETNAM 2 DRM CLOPENTYL]OXY}METHYLPHOSPHONIC ACID FORMUL DRM C10 H15 N2 O6 P1 RESIDUE DRN 56 CONECT CBD 3 NBC SAT NAB CONECT NBC 2 CBD HBC CONECT CBF 4 CBE CA0 HBF1 HBF2 CONECT CBE 4 CBF SAT HBE1 HBE2 CONECT CAY 4 NAH HAY1 HAY2 HAY3 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL CA0 CONECT CAL 3 CAK NAO HAL CONECT CA0 4 CBF NAO HA01 HA02 CONECT SAT 2 CBD CBE CONECT NAB 3 CBD HAB1 HAB2 CONECT HBC 1 NBC CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS END HET DRN 56 HETNAM DRN BISINDOLYLMALEIMIDE IX FORMUL DRN C25 H23 N5 O2 S1 RESIDUE DRO 72 CONECT CBF 3 CBG CBE HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBE HBJ CONECT CBE 3 CBF CBJ NBB CONECT NBB 3 CBE CBD CBA CONECT CBD 3 NBB CBK CBO CONECT CBK 3 CBD CBL HBK CONECT CBL 3 CBK CBM HBL CONECT CBM 3 CBL CBN HBM CONECT CBN 3 CBM CBO HBN CONECT CBO 3 CBD CBN HBO CONECT CBA 3 NBB OBC CAH CONECT OBC 1 CBA CONECT CAH 3 CBA NAG CAI CONECT NAG 2 CAH NAF CONECT CAI 3 CAH CL1 CAJ CONECT CL1 1 CAI CONECT CAJ 3 CAI CAK NAF CONECT CAK 4 CAJ HAK1 HAK2 HAK3 CONECT NAF 3 NAG CAJ CAE CONECT CAE 3 NAF CAA CAD CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAY HAC CONECT CAY 3 CAC CAD HAY CONECT CAD 3 CAE CAY CAL CONECT CAL 3 CAD OAN NAM CONECT OAN 1 CAL CONECT NAM 3 CAL CAQ CAO CONECT CAQ 4 NAM CAR HAQ1 HAQ2 CONECT CAR 3 CAQ CAW CAS CONECT CAW 3 CAR CAV HAW CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAR CAT CAP CONECT CAP 4 CAS CAO HAP1 HAP2 CONECT CAO 4 NAM CAP CAX HAO CONECT CAX 4 CAO NAZ HAX1 HAX2 CONECT NAZ 3 CAX HAZ1 HAZ2 CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBO 1 CBO CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAY 1 CAY CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ END HET DRO 72 HETNAM DRO 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H HETNAM 2 DRO )-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H HETNAM 3 DRO -pyrazole-3-carboxamide FORMUL DRO C34 H30 Cl1 N5 O2 RESIDUE DRP 32 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' xxCONECT HOP3 1 O3P END HET DRP 32 HETNAM DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE FORMUL DRP C10 H14 N1 O6 P1 RESIDUE DRQ 54 CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAC HAU CONECT CAC 3 CAU CAD CAA CONECT CAD 3 CAC CAT HAD CONECT CAT 3 CAD CAS CAF CONECT CAS 4 CAT CAR CAI HAS CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAP CAM CAJ CONECT CAP 4 CAO HAP1 HAP2 HAP3 CONECT CAM 4 CAO OAN CAL HAM CONECT OAN 2 CAM HOAN CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAO CAK CAI HAJ CONECT CAI 4 CAS CAJ CAH HAI CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 3 CAT CAG CAE CONECT CAE 3 CAF CAA HAE CONECT CAA 3 CAC CAE OAB CONECT OAB 2 CAA HOAB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAD 1 CAD CONECT HAS 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HAM 1 CAM CONECT HOAN 1 OAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET DRQ 54 HETNAM DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3, HETNAM 2 DRQ 5(10)-TRIENE-3,17-DIOL FORMUL DRQ C22 H30 O2 RESIDUE DRR 100 CONECT CBR 4 CBQ HBR HBRA HBRB CONECT CBQ 4 CBR CBO HBQ HBQA CONECT CBO 4 CBQ CBP CBN HBO CONECT CBP 4 CBO HBP HBPA HBPB CONECT CBN 4 CBO NBM CBS HBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NBM OBL CBA CONECT OBL 1 CBK CONECT CBS 3 CBN OBT NBU CONECT OBT 1 CBS CONECT NBU 3 CBS CBV HNBU CONECT CBV 4 NBU CBW HBV HBVA CONECT CBW 4 CBV CBJ HBW HBWA CONECT CBJ 4 CBW OBI HBJ HBJA CONECT OBI 2 CBJ CBH CONECT CBH 3 OBI CBG CBE CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBC HBF CONECT CBE 3 CBH CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBF CBD CBB CONECT CBB 4 CBC CBA HBB HBBA CONECT CBA 4 CBK CBB NAZ HBA CONECT NAZ 3 CBA CAX HNAZ CONECT CAX 3 NAZ OAY CAN CONECT OAY 1 CAX CONECT CAN 4 CAX CAO NAM HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 3 CAO CAR CAQ CONECT CAR 3 CAP CAT HAR CONECT CAT 3 CAR CAU HAT CONECT CAQ 3 CAP CAS HAQ CONECT CAS 3 CAQ CAU HAS CONECT CAU 3 CAT CAS OAV CONECT OAV 2 CAU CAW CONECT CAW 4 OAV CAC HAW HAWA CONECT CAC 4 CAW CAB HAC HACA CONECT CAB 4 CAC CAA HAB HABA CONECT CAA 4 CAB CAD HAA HAAA CONECT CAD 3 CAA OAE N CONECT OAE 1 CAD CONECT N 3 CAD CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NAM CONECT O 1 C CONECT NAM 3 CAN C HNAM CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBPB 1 CBP CONECT HBN 1 CBN CONECT HNBM 1 NBM CONECT HNBU 1 NBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBA 1 CBA CONECT HNAZ 1 NAZ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNAM 1 NAM END HET DRR 100 HETNAM DRR (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methyl HETNAM 2 DRR propyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptad HETNAM 3 DRR eca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diaz HETNAM 4 DRR abicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxam HETNAM 5 DRR ide FORMUL DRR C37 H51 N5 O7 RESIDUE DRS 52 CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAX 4 CAA CAB CAZ HAX CONECT CAB 4 CAX HAB HABA HABB CONECT CAZ 4 CAX CAU NAP HAZ CONECT CAU 3 CAZ OAE N CONECT OAE 1 CAU CONECT N 3 CAU CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE2 CE1 OH CONECT OH 2 CZ CAM CONECT CAM 4 OH CAK HAM HAMA CONECT CAK 4 CAM CAL HAK HAKA CONECT CAL 4 CAK CAN HAL HALA CONECT CAN 4 CAL CAS HAN HANA CONECT CAS 3 CAN OAC NAP CONECT OAC 1 CAS CONECT NAP 3 CAZ CAS HNAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAX 1 CAX CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAZ 1 CAZ CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP END HET DRS 52 HETNAM DRS (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazab HETNAM 2 DRS icyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic HETNAM 3 DRS acid FORMUL DRS C19 H26 N2 O5 RESIDUE DRT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET DRT 36 HETNAM DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE FORMUL DRT C10 H15 N2 O8 P1 RESIDUE DRU 49 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 N13 H8 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C30 H11 CONECT C30 3 C29 C31 H12 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H13 CONECT C34 3 C33 C35 H14 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 N37 H16 CONECT N37 3 RU C32 C36 CONECT CG 3 CD2 ND1 H17 CONECT CD2 3 CG NE2 H18 CONECT ND1 3 RU CG CE1 CONECT CE1 3 ND1 NE2 H19 CONECT NE2 2 CD2 CE1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C30 CONECT H13 1 C33 CONECT H14 1 C34 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 CG CONECT H18 1 CD2 CONECT H19 1 CE1 END HET DRU 49 HETNAM DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL DRU C23 H19 N6 Ru1 2+ RESIDUE DRV 44 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N 3 CA HN HNA CONECT CA 4 N C HA HAA CONECT C 3 CA O NAO CONECT O 1 C CONECT NAO 3 C SBA HNAO CONECT SBA 4 NAO OAD OAE O5' CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT O5' 2 SBA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HNAO 1 NAO CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET DRV 44 HETNAM DRV [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 DRV etrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate FORMUL DRV C12 H17 N7 O7 S1 RESIDUE DRW 53 CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT NAC 3 SBA HNAC HNAA CONECT OAD 1 CAJ CONECT OAE 2 CAR HOAE CONECT OAF 1 SBA CONECT OAG 1 SBA CONECT OAH 1 CAR CONECT OAI 2 CAT HOAI CONECT CAJ 3 OAD CAX HAJ CONECT CAK 4 NAO CAW HAK HAKA CONECT CAL 4 NAP CAV HAL HALA CONECT CAM 4 CAV CAW HAM HAMA CONECT NAN 2 CAS CAY CONECT NAO 3 CAK CAV HNAO CONECT NAP 3 CAL SBA HNAP CONECT SAQ 2 CAW CAZ CONECT CAR 3 OAE OAH CAS CONECT CAS 3 NAN CAR CAZ CONECT CAT 4 CAA OAI CAX HAT CONECT CAU 4 CAB CAY CAZ HAU CONECT CAV 4 CAL CAM NAO HAV CONECT CAW 4 CAK CAM SAQ HAW CONECT CAX 4 CAJ CAT CAY HAX CONECT CAY 4 NAN CAU CAX HAY CONECT CAZ 4 SAQ CAS CAU HAZ CONECT SBA 4 NAC OAF OAG NAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAE 1 OAE CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAO 1 NAO CONECT HNAP 1 NAP CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ END HET DRW 53 HETSYN DRW Doripenem(open form) HETNAM DRW (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-meth HETNAM 2 DRW yl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-y HETNAM 3 DRW l}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL DRW C15 H26 N4 O6 S2 RESIDUE DRX 43 CONECT CAO 3 CAP CAZ CAN CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CLR CBB CONECT CLR 1 CAQ CONECT CBB 3 CAQ CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAZ 3 CAO CBA SBC CONECT SBC 2 CAZ CAY CONECT CAY 3 SBC CAN HAY CONECT CAN 3 CAO CAY CAM CONECT CAM 4 CAN PAD CAL HAM CONECT PAD 4 CAM OAB OAE OAC CONECT OAB 2 PAD HOAB CONECT OAE 1 PAD CONECT OAC 2 PAD HOAC CONECT CAL 3 CAM OAX NAK CONECT OAX 1 CAL CONECT NAK 3 CAL CAW HNAK CONECT CAW 3 NAK CAV CAJ CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAT CAH CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAF HAS CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAU CAG CAI CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAW CAI HAJ CONECT HAP 1 CAP CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAY 1 CAY CONECT HAM 1 CAM xxCONECT HOAB 1 OAB xxCONECT HOAC 1 OAC CONECT HNAK 1 NAK CONECT HAV 1 CAV CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET DRX 43 HETNAM DRX [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO HETNAM 2 DRX )-2-OXOETHYL]PHOSPHONIC ACID FORMUL DRX C20 H15 Cl1 N1 O4 P1 S1 RESIDUE DRY 70 CONECT CAO 3 CAR CAT HAO CONECT CAR 3 CAO CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAS HAP CONECT CAS 3 CAP CAT HAS CONECT CAT 3 CAO CAS CAU CONECT CAU 3 CAT OBH CAV CONECT OBH 1 CAU CONECT CAV 3 CAU CBA CAW CONECT CBA 3 CAV CAX HBA CONECT CAW 3 CAV CAZ HAW CONECT CAZ 3 CAW CAY HAZ CONECT CAY 3 CAZ CBD CAX CONECT CBD 3 CAY CBE CAE CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF HBG1 HBG2 HBG3 CONECT CAX 3 CBA CAY CBB CONECT CBB 3 CAX CBC HBB CONECT CBC 3 CBB CAE HBC CONECT CAE 3 CBD CBC OAD CONECT OAD 2 CAE CAC CONECT CAC 4 OAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAM HAA1 HAA2 CONECT NAM 3 CAA CAN CAH CONECT CAN 3 NAM CAF HAN CONECT CAF 3 CAN CAG HAF CONECT CAG 3 CAF CAL CAH CONECT CAL 3 CAG CAI HAL CONECT CAH 3 NAM CAG CAK CONECT CAK 3 CAH CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAL CAJ OBI CONECT OBI 2 CAI CBJ CONECT CBJ 4 OBI CBK HBJ1 HBJ2 CONECT CBK 3 CBJ OBM OBL CONECT OBM 2 CBK HBM CONECT OBL 1 CBK CONECT HBM 1 OBM CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAO 1 CAO END HET DRY 70 HETSYN DRY {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H- HETSYN 2 DRY INDOL-5-YLOXY}-ACETIC ACID HETNAM DRY [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-I HETNAM 2 DRY NDOL-5-YL)OXY]ACETIC ACID FORMUL DRY C33 H31 N1 O5 RESIDUE DRZ 24 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4'O CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 3 C2' O1 H1' CONECT O1 1 C1' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H4'O 1 O4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO3' 1 O3' END HET DRZ 24 HETNAM DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE FORMUL DRZ C5 H11 O7 P1 RESIDUE DS2 70 CONECT C1 3 C2 C6 O62 CONECT O1 2 C64 HO1 CONECT C2 3 C1 C3 C34 CONECT O2 1 C64 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H12 H12A CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C20 4 C12 H20 H20A H20B CONECT C26 3 C11 C27 H26 CONECT C27 3 C26 C28 C38 CONECT C28 3 C27 C29 O42 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 H30 CONECT C34 4 C2 H34 H34A H34B CONECT C38 4 C27 H38 H38A H38B CONECT O42 2 C28 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 C43 O47 C48 H44 CONECT O47 2 C44 HO47 CONECT C48 4 C44 C50 C54 C58 CONECT C50 4 C48 H50 H50A H50B CONECT C54 4 C48 H54 H54A H54B CONECT C58 4 C48 H58 H58A H58B CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H63 H63A CONECT C64 3 O1 O2 C63 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT HO47 1 O47 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 END HET DS2 70 HETNAM DS2 {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-meth HETNAM 2 DS2 ylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid FORMUL DS2 C27 H38 O5 RESIDUE DS3 79 CONECT C1 3 C2 C6 O62 CONECT O1 1 C67 CONECT C2 3 C1 C3 C34 CONECT O2 2 C67 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H12 H12A CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C20 4 C12 H20 H20A H20B CONECT C26 3 C11 C27 H26 CONECT C27 3 C26 C28 C38 CONECT C28 3 C27 C29 O42 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 H30 CONECT C34 4 C2 H34 H34A H34B CONECT C38 4 C27 H38 H38A H38B CONECT O42 2 C28 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 C43 O47 C48 H44 CONECT O47 2 C44 HO47 CONECT C48 4 C44 C50 C54 C58 CONECT C50 4 C48 H50 H50A H50B CONECT C54 4 C48 H54 H54A H54B CONECT C58 4 C48 H58 H58A H58B CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H63 H63A CONECT C64 4 C63 C65 H64 H64A CONECT C65 4 C64 C66 H65 H65A CONECT C66 4 C65 C67 H66 H66A CONECT C67 3 O1 O2 C66 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT HO47 1 O47 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 END HET DS3 79 HETNAM DS3 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-me HETNAM 2 DS3 thylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid FORMUL DS3 C30 H44 O5 RESIDUE DS4 73 CONECT C1 3 C2 C6 C51 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H4 H5 CONECT C13 4 C10 C14 H6 H7 CONECT C14 4 C13 H8 H9 H10 CONECT C20 4 C12 H11 H12 H13 CONECT C26 3 C11 C27 H14 CONECT C27 3 C26 C28 C9 CONECT C28 3 C27 C29 C8 CONECT C29 3 C28 C30 H15 CONECT C30 3 C11 C29 H16 CONECT C34 4 C2 H17 H18 H19 CONECT C9 4 C27 H20 H21 H22 CONECT C8 3 C28 C43 H23 CONECT C43 3 C8 C44 H24 CONECT C44 4 C43 O47 C7 C15 CONECT O47 2 C44 H25 CONECT C7 4 C44 F5 F6 F4 CONECT F5 1 C7 CONECT C15 4 C44 F2 F3 F1 CONECT F2 1 C15 CONECT F3 1 C15 CONECT F1 1 C15 CONECT F6 1 C7 CONECT F4 1 C7 CONECT C50 3 C51 C55 H26 CONECT C51 3 C1 C50 C52 CONECT C52 3 C51 C53 H27 CONECT C53 3 C52 C54 F60 CONECT C54 3 C53 C55 C56 CONECT C55 3 C50 C54 H28 CONECT C56 4 C54 C57 H29 H30 CONECT C57 3 C56 O58 O59 CONECT O58 1 C57 CONECT O59 2 C57 H31 CONECT F60 1 C53 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C26 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C34 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C8 CONECT H24 1 C43 CONECT H25 1 O47 CONECT H26 1 C50 CONECT H27 1 C52 CONECT H28 1 C55 CONECT H29 1 C56 CONECT H30 1 C56 CONECT H31 1 O59 END HET DS4 73 HETNAM DS4 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifl HETNAM 2 DS4 uoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl} HETNAM 3 DS4 pentan-3-yl)biphenyl-4-yl]acetic acid FORMUL DS4 C32 H31 F7 O3 RESIDUE DS5 72 CONECT C1 3 C2 O2 C6 CONECT O1 2 C15 H1 CONECT C2 3 C1 C3 C24 CONECT O2 2 C1 C25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 4 C4 C8 C20 C22 CONECT C8 3 C7 C9 C19 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H6 H7 H8 CONECT C12 3 C10 C13 C18 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 O1 C14 C16 C17 CONECT C16 4 C15 F1 F2 F3 CONECT C17 4 C15 F4 F5 F6 CONECT C18 3 C12 C19 H9 CONECT C20 4 C7 C21 H10 H11 CONECT C26 4 C27 C25 O3 H12 CONECT C27 4 C26 C28 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C29 3 C28 O5 O4 CONECT C22 4 C7 C23 H17 H18 CONECT C21 4 C20 H19 H20 H21 CONECT C23 4 C22 H22 H23 H24 CONECT C19 3 C8 C18 H25 CONECT C24 4 C2 H26 H27 H28 CONECT C25 4 O2 C26 H29 H30 CONECT F1 1 C16 CONECT F2 1 C16 CONECT F3 1 C16 CONECT F4 1 C17 CONECT F5 1 C17 CONECT F6 1 C17 CONECT O3 2 C26 H31 CONECT O5 1 C29 CONECT O4 2 C29 H32 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C19 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C24 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 O3 CONECT H32 1 O4 END HET DS5 72 HETNAM DS5 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trif HETNAM 2 DS5 luoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl HETNAM 3 DS5 }pentan-3-yl)phenoxy]pentanoic acid FORMUL DS5 C29 H32 F6 O5 RESIDUE DS6 82 CONECT C1 3 C2 C6 O62 CONECT O1 2 C64 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C34 CONECT C7 4 C28 C43 H7 H7A CONECT C8 4 C48 H8 H8A H8B CONECT C9 4 C27 H9 H9A H9B CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H12 H12A CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C48 H15 H15A H15B CONECT C16 3 O2 C17 O71 CONECT C17 4 C16 C67 H17 H17A CONECT C18 4 C48 H18 H18A H18B CONECT C20 4 C12 H20 H20A H20B CONECT C26 3 C11 C27 H26 CONECT C27 3 C9 C26 C28 CONECT C28 3 C7 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 H30 CONECT C34 4 C6 H34 H34A H34B CONECT C43 4 C7 C44 H43 H43A CONECT C44 4 C43 O47 C48 H44 CONECT O47 2 C44 HO47 CONECT C48 4 C8 C15 C18 C44 CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H63 H63A CONECT C64 4 O1 C63 C67 H64 CONECT C67 4 C17 C64 H67 H67A CONECT O71 2 C16 HO71 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT HO47 1 O47 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT HO71 1 O71 END HET DS6 82 HETNAM DS6 (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylp HETNAM 2 DS6 entyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pent HETNAM 3 DS6 anoic acid FORMUL DS6 C31 H46 O5 RESIDUE DSA 60 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 N17 CONECT C22 3 C21 C23 O22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C20 C24 H25 CONECT C18 3 C19 C16 N17 CONECT C19 3 C20 C18 H19 CONECT C16 3 C18 N12 O16 CONECT C6 3 C7 C5 O6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N12 CONECT C11 4 C10 N12 H111 H112 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C9 3 C8 C10 C4 CONECT C26 4 O22 H261 H262 H263 CONECT C27 4 O23 H271 H272 H273 CONECT C5 3 C6 C4 N1 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C14 N1 CONECT C14 3 C2 O15 O14 CONECT C28 4 O24 H281 H282 H283 CONECT C15 4 O15 H151 H152 H153 CONECT N17 3 C21 C18 H17 CONECT N12 3 C16 C8 C11 CONECT N1 3 C5 C2 H1 CONECT O24 2 C24 C28 CONECT O16 1 C16 CONECT O6 2 C6 H6 CONECT O22 2 C22 C26 CONECT O23 2 C23 C27 CONECT O15 2 C14 C15 CONECT O14 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 N17 CONECT H1 1 N1 CONECT H6 1 O6 END HET DSA 60 HETSYN DSA (+)DUOCARMYCIN SA HETNAM DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARB HETNAM 2 DSA ONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOX HETNAM 3 DSA YLIC ACID METHYL ESTER FORMUL DSA C25 H25 N3 O7 RESIDUE DSB 30 CONECT C1 3 O2 C2 O1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C5 4 C6 C4 H51 H52 CONECT O1 2 C1 H11 CONECT C6 4 C5 C7 H61 H62 CONECT C8 4 C9 C7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 H111 CONECT O12 1 C10 CONECT C7 3 C6 C8 O7 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT O7 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 O11 END HET DSB 30 HETNAM DSB 4,7-DIOXOSEBACIC ACID FORMUL DSB C10 H14 O6 RESIDUE DSC 41 CONECT S 4 O1S O2S O3S C1 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DSC 41 HETNAM DSC DODECANESULFONATE ION FORMUL DSC C12 H25 O3 S1 1- RESIDUE DSD 36 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 H91 H92 H93 CONECT N7 3 C7 C HN7 CONECT C 3 N7 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N8 3 C8 HN81 HN82 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN7 1 N7 CONECT HXT 1 OXT CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DSD 36 HETNAM DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID FORMUL DSD C10 H20 N2 O4 RESIDUE DSE 17 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT CN 4 N HN1 HN2 HN3 CONECT OG 2 CB HG CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG 1 OG END HET DSE 17 HETNAM DSE N-METHYL-D-SERINE FORMUL DSE C4 H9 N1 O3 RESIDUE DSF 12 CONECT FAA 1 CAH CONECT FAB 1 CAH CONECT FAC 1 CAI CONECT FAD 1 CAJ CONECT FAE 1 CAJ CONECT FAF 1 CAJ CONECT OAG 2 CAH CAI CONECT CAH 4 FAA FAB OAG HAH CONECT CAI 4 FAC OAG CAJ HAI CONECT CAJ 4 FAD FAE FAF CAI CONECT HAH 1 CAH CONECT HAI 1 CAI END HET DSF 12 HETSYN DSF DESFLURANE HETNAM DSF (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane FORMUL DSF C3 H2 F6 O1 RESIDUE DSG 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET DSG 17 HETNAM DSG D-ASPARAGINE FORMUL DSG C4 H8 N2 O3 RESIDUE DSH 43 CONECT N 3 CA HN HNA CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 N CB HA HAA CONECT CB 4 CA CG HB HBA CONECT SD 2 CG C5' CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CA CONECT HBA 1 CB END HET DSH 43 HETNAM DSH 5'-S-(3-aminopropyl)-5'-thioadenosine FORMUL DSH C13 H20 N6 O3 S1 RESIDUE DSI 48 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 N17 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C18 3 C19 N17 C16 CONECT C19 3 C20 C18 H19 CONECT N17 3 C21 C18 H17 CONECT C16 3 C18 O16 N12 CONECT O16 1 C16 CONECT C6 3 C7 O6 C5 CONECT C7 3 C6 C8 H7 CONECT O6 2 C6 H6 CONECT C8 3 C7 N12 C9 CONECT N12 3 C16 C8 C11 CONECT C11 4 N12 C10 H111 H112 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C9 3 C8 C10 C4 CONECT C5 3 C6 C4 N1 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C14 CONECT N1 3 C5 C2 H1 CONECT C14 3 C2 O15 O14 CONECT O15 2 C14 C15 CONECT O14 1 C14 CONECT C15 4 O15 H151 H152 H153 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 N17 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET DSI 48 HETSYN DSI (+)DUOCARMYCIN SA-INDOLE HETNAM DSI 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TET HETNAM 2 DSI RAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL HETNAM 3 DSI ESTER FORMUL DSI C22 H19 N3 O4 RESIDUE DSK 47 CONECT OAA 2 CAJ HOAA CONECT OAB 2 CAK HOAB CONECT OAC 2 CAN HOAC CONECT OAD 2 CAO HOAD CONECT OAE 2 CAP HOAE CONECT OAF 2 CAQ HOAF CONECT OAG 2 CAR HOAG CONECT OAH 2 CAS HOAH CONECT OAI 2 CAT HOAI CONECT CAJ 4 OAA CAN HAJ HAJA CONECT CAK 4 OAB CAU HAK HAKA CONECT CAL 4 CAO SAV HAL HALA CONECT CAM 4 CAP SAV HAM HAMA CONECT CAN 4 OAC CAJ CAQ HAN CONECT CAO 4 OAD CAL CAR HAO CONECT CAP 4 OAE CAM CAT HAP CONECT CAQ 4 OAF CAN CAS HAQ CONECT CAR 4 OAG CAO CAS HAR CONECT CAS 4 OAH CAQ CAR HAS CONECT CAT 4 OAI CAP CAU HAT CONECT CAU 4 CAK CAT SAV HAU CONECT SAV 3 CAL CAM CAU CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET DSK 47 HETNAM DSK (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyh HETNAM 2 DSK eptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophe HETNAM 3 DSK nium (non-preferred name) FORMUL DSK C12 H25 O9 S1 1+ RESIDUE DSL 138 CONECT C06 4 C07 H061 H062 H063 CONECT C07 3 C06 C08 C09 CONECT C08 4 C07 H081 H082 H083 CONECT C09 3 C07 C10 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 C34 CONECT C33 4 C32 H331 H332 H333 CONECT C34 3 C32 C35 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H381 H382 H383 CONECT C39 3 C37 C40 H39 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 C44 CONECT C43 4 C42 H431 H432 H433 CONECT C44 3 C42 C45 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 3 C46 C48 C49 CONECT C48 4 C47 H481 H482 H483 CONECT C49 3 C47 C50 H49 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 3 C51 C53 C54 CONECT C53 4 C52 H531 H532 H533 CONECT C54 3 C52 C55 H54 CONECT C55 4 C54 O56 H551 H552 CONECT O56 2 C55 P57 CONECT P57 4 O56 O58 O59 O60 CONECT O58 1 P57 CONECT O59 2 P57 H59 CONECT O60 2 P57 H60 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H54 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 xxCONECT H60 1 O60 xxCONECT H59 1 O59 END HET DSL 138 HETNAM DSL MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE FORMUL DSL C50 H83 O4 P1 RESIDUE DSM 42 CONECT C18 4 N2 H181 H182 H183 CONECT N2 3 C18 C17 HN2 CONECT C17 4 N2 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N1 H151 H152 CONECT N1 3 C15 C14 C11 CONECT C14 3 N1 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C13 3 C14 C4 C5 CONECT C5 4 C13 C6 H51 H52 CONECT C6 4 C5 C12 H61 H62 CONECT C12 3 C6 C11 C7 CONECT C11 3 N1 C12 C10 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN2 1 N2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET DSM 42 HETNAM DSM 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPR HETNAM 2 DSM OPAN-1-AMINE FORMUL DSM C18 H22 N2 RESIDUE DSN 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG END HET DSN 14 HETNAM DSN D-SERINE FORMUL DSN C3 H7 N1 O3 RESIDUE DSO 83 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT C2 4 C1 C3 C4 H2C CONECT C3 4 C2 C8 H3C1 H3C2 CONECT C4 4 C2 C9 H4C1 H4C2 CONECT C5 4 C1 C6 C7 H5C CONECT C6 4 C5 C8 H6C1 H6C2 CONECT C7 4 C5 C9 H7C1 H7C2 CONECT C8 4 C3 C6 C10 H8C CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H101 H102 CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 H231 H232 H233 CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 S36 H34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 END HET DSO 83 HETNAM DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN HETNAM 2 DSO E-1-SULFONYLAMINO-OCTYL-AMIDE FORMUL DSO C31 H45 N3 O3 S1 RESIDUE DSP 16 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET DSP 16 HETNAM DSP D-ASPARTIC ACID FORMUL DSP C4 H7 N1 O4 RESIDUE DSR 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4S 1 S4 END HET DSR 22 HETNAM DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRANOSIDE FORMUL DSR C6 H12 O3 S1 RESIDUE DSS 14 CONECT S 3 O C1 C2 CONECT O 1 S CONECT C1 4 S H11 H12 H13 CONECT C2 4 S S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 4 S3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET DSS 14 HETNAM DSS METHYL METHYLSULFINYLMETHYL SULFIDE FORMUL DSS C3 H8 O1 S2 RESIDUE DST 28 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O6 O5 O2 CONECT O6 2 P1 HO6 CONECT O5 1 P1 CONECT O2 2 P1 P3 CONECT P3 4 O2 O8 O7 S9 CONECT O8 2 P3 HO8 CONECT O7 1 P3 CONECT S9 2 P3 C10 CONECT C10 4 S9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 xxCONECT HO4 1 O4 xxCONECT HO6 1 O6 xxCONECT HO8 1 O8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DST 28 HETNAM DST DIMETHYLALLYL S-THIOLODIPHOSPHATE FORMUL DST C5 H14 O6 P2 S1 RESIDUE DSU 74 CONECT O1N 1 C1N CONECT C1N 3 O1N C2N O6' CONECT C2N 4 C1N C3N H2N1 H2N2 CONECT C3N 4 C2N C4N H3N1 H3N2 CONECT C4N 4 C3N C5N H4N1 H4N2 CONECT C5N 4 C4N C6N H5N1 H5N2 CONECT C6N 4 C5N C7N H6N1 H6N2 CONECT C7N 4 C6N C8N H7N1 H7N2 CONECT C8N 4 C7N C9N H8N1 H8N2 CONECT C9N 4 C8N C10 H9N1 H9N2 CONECT C10 4 C9N H101 H102 H103 CONECT O6' 2 C1N C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O2' C4' H5' CONECT O2' 2 C5' C2' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H7 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H6 CONECT C2' 4 O2' C3' C1' O1 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT O1' 2 C1' H1' CONECT O1 2 C2' C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 O6 C4 H5 CONECT O6 2 C5 C6 CONECT C6 4 O6 H61 H62 H63 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H7N1 1 C7N CONECT H7N2 1 C7N CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H9N1 1 C9N CONECT H9N2 1 C9N CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H7 1 O4' CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1' 1 O1' CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DSU 74 HETNAM DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3 HETNAM 2 DSU S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PY HETNAM 3 DSU RAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE FORMUL DSU C22 H40 O12 RESIDUE DSV 41 CONECT C1 3 C2 C6 S21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S10 2 C3 C11 CONECT C11 3 S10 C12 CY1 CONECT C12 3 C4 C11 CY2 CONECT CY1 3 C11 CZ1 HY1 CONECT CZ1 3 CY1 CZ2 HZ1 CONECT CZ2 3 CZ1 CY2 HZ2 CONECT CY2 3 C12 CZ2 HY2 CONECT S21 4 C1 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C10 HN24 CONECT C10 4 N24 CBC C37 H10 CONECT CBC 4 C10 CC1 CC2 HBC CONECT CC1 4 CBC HC1 HC1A HC1B CONECT CC2 4 CBC HC2 HC2A HC2B CONECT C37 3 C10 O39 O40 CONECT O39 1 C37 CONECT O40 2 C37 HO40 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HY1 1 CY1 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HY2 1 CY2 CONECT HN24 1 N24 CONECT HC1 1 CC1 CONECT HC1A 1 CC1 CONECT HC1B 1 CC1 CONECT HBC 1 CBC CONECT HC2 1 CC2 CONECT HC2A 1 CC2 CONECT HC2B 1 CC2 CONECT H10 1 C10 CONECT HO40 1 O40 END HET DSV 41 HETNAM DSV N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine FORMUL DSV C17 H17 N1 O4 S2 RESIDUE DSX 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C13 H101 H102 CONECT C13 4 C10 C14 N18 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 HN6 CONECT C17 4 N16 H171 H172 H173 CONECT N18 3 C13 C19 HN8 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 C27 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C27 4 C21 C28 C35 H27 CONECT C28 4 C27 S29 H281 H282 CONECT S29 2 C28 C30 CONECT C30 3 S29 S31 C34 CONECT S31 2 C30 C32 CONECT C32 3 S31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 H34 CONECT C35 3 C27 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 O38 HN7 CONECT O38 2 N37 HO8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HN6 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN8 1 N18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN7 1 N37 CONECT HO8 1 O38 END HET DSX 63 HETSYN DSX BB-99 HETNAM DSX BATIMASTAT FORMUL DSX C23 H31 N3 O4 S2 RESIDUE DSY 30 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT O3S 1 S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOS2 1 O2S END HET DSY 30 HETNAM DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID FORMUL DSY C12 H13 N1 O3 S1 RESIDUE DSZ 50 CONECT C 3 O CA NAT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' SBE CONECT NAT 3 C SBE HNAT CONECT OAX 1 SBE CONECT OAY 1 SBE CONECT SBE 4 O5' NAT OAX OAY CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HNAT 1 NAT CONECT HOD1 1 OD1 END HET DSZ 50 HETNAM DSZ 5'-O-(L-alpha-aspartylsulfamoyl)adenosine FORMUL DSZ C14 H19 N7 O9 S1 RESIDUE DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 END HET DT 36 HETNAM DT THYMIDINE-5'-MONOPHOSPHATE FORMUL DT C10 H15 N2 O8 P1 RESIDUE DT1 50 CONECT O3 1 S1 CONECT S1 4 O3 O2 N6 C16 CONECT O2 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 N4 CONECT N1 2 C10 C7 CONECT N4 2 C10 C11 CONECT C11 3 N4 N3 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 O1 CONECT C20 4 O1 C1 H201 H202 CONECT O1 2 C7 C20 CONECT C1 4 C20 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT1 50 HETNAM DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDI HETNAM 2 DT1 N-7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT1 C18 H22 N6 O3 S1 RESIDUE DT2 48 CONECT O2 1 S1 CONECT S1 4 O2 O3 N6 C16 CONECT O3 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 N5 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 C11 CONECT C11 3 N3 N4 H11 CONECT C10 3 N2 N4 N1 CONECT N4 2 C11 C10 CONECT N1 2 C10 C7 CONECT C7 3 N1 C8 N7 CONECT C8 3 C9 C7 H8 CONECT N7 3 C7 C1 H7 CONECT C1 4 N7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT2 48 HETNAM DT2 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN- HETNAM 2 DT2 7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT2 C17 H21 N7 O2 S1 RESIDUE DT3 20 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 S2 H41 H42 CONECT S2 4 C4 O4 O5 O6 CONECT O4 1 S2 CONECT O5 1 S2 CONECT O6 1 S2 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET DT3 20 HETNAM DT3 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE FORMUL DT3 C4 H9 O5 S2 1- RESIDUE DT4 50 CONECT O2 1 S1 CONECT S1 4 O2 O3 N6 C16 CONECT O3 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 N5 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 C11 CONECT C11 3 N3 N4 H11 CONECT C10 3 N2 N4 N1 CONECT N4 2 C11 C10 CONECT N1 2 C10 C7 CONECT C7 3 N1 C8 N7 CONECT C8 3 C9 C7 H8 CONECT N7 3 C7 C1 H7 CONECT C1 4 N7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 N8 C5 H4 CONECT N8 3 C4 H8N1 H8N2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H8N1 1 N8 CONECT H8N2 1 N8 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT4 50 HETNAM DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]P HETNAM 2 DT4 YRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE FORMUL DT4 C17 H22 N8 O2 S1 RESIDUE DT5 47 CONECT N6 3 S1 H6 H7 CONECT S1 4 N6 O2 O3 C16 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 N4 CONECT N1 2 C10 C7 CONECT N4 2 C10 C11 CONECT C11 3 N4 N3 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6 1 N6 CONECT H7 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT5 47 HETNAM DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7- HETNAM 2 DT5 YL]AMINO}BENZENESULFONAMIDE FORMUL DT5 C17 H20 N6 O3 S1 RESIDUE DT6 36 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C4 C9 HN3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N3 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT O8 1 C9 CONECT C9 3 N3 O8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET DT6 36 HETNAM DT6 2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose FORMUL DT6 C10 H18 N2 O6 RESIDUE DT7 34 CONECT CAA 4 OAK HAA HAAA HAAB CONECT CAB 4 OAL HAB HABA HABB CONECT NAD 3 SAS HNAD HNAA CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAM CAN HAG CONECT CAH 3 CAO CAP HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI NAR HAJ HAJA CONECT OAK 2 CAA CAN CONECT OAL 2 CAB CAO CONECT CAM 3 CAG CAI CAP CONECT CAN 3 CAG OAK CAO CONECT CAO 3 CAH OAL CAN CONECT CAP 3 CAH CAM CAQ CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAJ CAQ SAS CONECT SAS 4 NAD OAE OAF NAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET DT7 34 HETNAM DT7 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide FORMUL DT7 C11 H16 N2 O4 S1 RESIDUE DT8 68 CONECT O34 1 C21 CONECT C21 3 O34 N35 C17 CONECT N35 3 C21 C37 C36 CONECT C37 4 N35 H371 H372 H373 CONECT C36 4 N35 H361 H362 H363 CONECT C17 4 C21 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C13 H191 H192 CONECT C13 4 C19 N12 C15 H13 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O14 C8 CONECT O14 1 C11 CONECT C8 3 C11 N7 C9 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C1 CONECT CL1 1 C2 CONECT C9 3 C8 C6 H9 CONECT C6 3 C5 C9 C1 CONECT C1 3 C2 C6 H1 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C13 C16 N20 H15 CONECT N20 3 C15 C22 HN20 CONECT C22 3 N20 O32 C23 CONECT O32 1 C22 CONECT C23 3 C22 S27 N24 CONECT S27 2 C23 C26 CONECT C26 3 S27 C28 C25 CONECT C28 4 C26 N29 H281 H282 CONECT N29 3 C28 C33 C30 CONECT C33 4 N29 H331 H332 H333 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C25 H311 H312 CONECT C25 3 C26 C31 N24 CONECT N24 2 C23 C25 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT HN12 1 N12 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT HN20 1 N20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET DT8 68 HETSYN DT8 (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIM HETSYN 2 DT8 ETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOL HETSYN 3 DT8 O[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE HETNAM DT8 N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(D HETNAM 2 DT8 IMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDR HETNAM 3 DT8 OTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE FORMUL DT8 C26 H31 Cl1 N6 O3 S1 RESIDUE DT9 37 CONECT CAA 4 OAK HAA HAAA HAAB CONECT CAB 4 OAL HAB HABA HABB CONECT CAC 4 CAQ HAC HACA HACB CONECT NAD 3 SAS HNAD HNAA CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAM CAN HAG CONECT CAH 3 CAO CAP HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI NAR HAJ HAJA CONECT OAK 2 CAA CAN CONECT OAL 2 CAB CAO CONECT CAM 3 CAG CAI CAP CONECT CAN 3 CAG OAK CAO CONECT CAO 3 CAH OAL CAN CONECT CAP 3 CAH CAM CAQ CONECT CAQ 4 CAC CAP NAR HAQ CONECT NAR 3 CAJ CAQ SAS CONECT SAS 4 NAD OAE OAF NAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ END HET DT9 37 HETNAM DT9 (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1 HETNAM 2 DT9 H)-sulfonamide FORMUL DT9 C12 H18 N2 O4 S1 RESIDUE DTA 62 CONECT N62 3 C62 H621 H622 CONECT C62 3 N62 N12 C52 CONECT N12 2 C62 C22 CONECT C22 3 N12 N32 H22 CONECT N32 2 C22 C42 CONECT C42 3 N32 C52 N92 CONECT C52 3 C62 C42 N72 CONECT N72 2 C52 C82 CONECT C82 3 N72 N92 H82 CONECT N92 3 C42 C82 C1' CONECT C1' 4 N92 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' S5' H5'1 H5'2 CONECT S5' 2 C5' S5R CONECT S5R 2 S5' C5R CONECT C5R 4 S5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R H2R CONECT O2R 2 C2R HO2R CONECT C1R 4 O4R C2R N91 H1R CONECT N91 3 C1R C81 C41 CONECT C81 3 N91 N71 H81 CONECT N71 2 C81 C51 CONECT C51 3 N71 C41 C61 CONECT C41 3 N91 C51 N31 CONECT N31 2 C41 C21 CONECT C21 3 N31 N11 H21 CONECT N11 2 C21 C61 CONECT C61 3 C51 N11 N61 CONECT N61 3 C61 H611 H612 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H22 1 C22 CONECT H82 1 C82 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H2R 1 C2R CONECT HO2R 1 O2R CONECT H1R 1 C1R CONECT H81 1 C81 CONECT H21 1 C21 CONECT H611 1 N61 CONECT H612 1 N61 END HET DTA 62 HETSYN DTA DI-(5'-THIOADENOSINE) HETNAM DTA (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE HETNAM 2 DTA )]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL HETNAM 3 DTA ] FORMUL DTA C20 H24 N10 O6 S2 RESIDUE DTB 33 CONECT CN 3 O N2 N1 CONECT O 1 CN CONECT N2 3 CN CR HN2 CONECT CR 4 N2 CS CE HCR CONECT CS 4 CR N1 CT HCS CONECT N1 3 CN CS HN1 CONECT CT 4 CS HCT1 HCT2 HCT3 CONECT CE 4 CR CD HCE1 HCE2 CONECT CD 4 CE CG HCD1 HCD2 CONECT CG 4 CD CB HCG1 HCG2 CONECT CB 4 CG CA HCB1 HCB2 CONECT CA 4 CB C HCA1 HCA2 CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HOI2 CONECT HN2 1 N2 CONECT HCR 1 CR CONECT HCS 1 CS CONECT HN1 1 N1 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HOI2 1 OI2 END HET DTB 33 HETSYN DTB D-DETHIOBIOTIN HETNAM DTB 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID FORMUL DTB C10 H18 N2 O3 RESIDUE DTC 37 CONECT O5 2 C10 C6 CONECT C10 3 O5 C9 C4 CONECT C9 3 C10 C8 C1 CONECT C8 3 C9 O17 C7 CONECT O17 1 C8 CONECT C7 4 C8 C15 C6 HC7 CONECT C15 4 C7 C13 H151 H152 CONECT C6 3 O5 C7 O16 CONECT O16 1 C6 CONECT C1 3 C9 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C10 C3 HC4 CONECT C5 3 C20 C16 HC5 CONECT C20 3 C5 C19 C14 CONECT C19 3 C20 C18 O21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C5 C17 H16 CONECT O21 2 C19 C12 CONECT C12 3 O21 O32 C13 CONECT O32 1 C12 CONECT C13 4 C15 C12 C14 H13 CONECT C14 3 C20 C13 O38 CONECT O38 1 C14 CONECT HC7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 END HET DTC 37 HETSYN DTC DICOUMAROL HETNAM DTC BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE] FORMUL DTC C19 H12 O6 RESIDUE DTD 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 S1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET DTD 16 HETNAM DTD DITHIANE DIOL FORMUL DTD C4 H8 O2 S2 RESIDUE DTE 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CZ2 3 CE2 CH2 CL CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT O 1 C CONECT CL 1 CZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 END HET DTE 27 HETNAM DTE 7-CL-D-TRYPTOPHAN FORMUL DTE C11 H11 Cl1 N2 O2 RESIDUE DTF 94 CONECT CBR 3 CAU CBQ CBP CONECT CAU 3 CBR CAL HAU1 CONECT CAL 3 CAU CAK HAL1 CONECT CAK 3 CAL CAS HAK1 CONECT CAS 3 CAK CBQ HAS1 CONECT CBQ 3 CBR CAS CAT CONECT CAT 3 CBQ CAM HAT1 CONECT CAM 3 CAT CAP HAM1 CONECT CAP 3 CAM CBP HAP1 CONECT CBP 3 CBR CAP CBE CONECT CBE 4 CBP CBT HBE1 HBE2 CONECT CBT 4 CBE CAY CBB HBT1 CONECT CAY 4 CBT CAI HAY1 HAY2 CONECT CAI 3 CAY CAJ HAI1 CONECT CAJ 3 CAI CBS HAJ1 CONECT CBB 4 CBT NBG HBB1 HBB2 CONECT NBG 3 CBB C HAA CONECT C 3 NBG O CA CONECT O 1 C CONECT CA 4 C CB N HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HAE HAD CONECT N 3 CA CBM HAB CONECT CBM 3 N OAE CBV CONECT OAE 1 CBM CONECT CBV 4 CBM CAZ CBA NBI CONECT CAZ 4 CBV CAW HAZ1 HAZ2 CONECT CAW 4 CAZ CAV HAW1 HAW2 CONECT CAV 4 CAW CAX HAV1 HAV2 CONECT CAX 4 CAV CBA HAX1 HAX2 CONECT CBA 4 CBV CAX HBA1 HBA2 CONECT NBI 3 CBV CBK HAC CONECT CBK 3 NBI OAC CBC CONECT OAC 1 CBK CONECT CBC 4 CBK CBS HBC1 HBC2 CONECT CBS 4 CAJ CBC CBO HBS1 CONECT CBO 3 CBS CAR CAQ CONECT CAR 3 CBO CAO HAR1 CONECT CAO 3 CAR CBN HAO1 CONECT CAQ 3 CBO CAN HAQ1 CONECT CAN 3 CAQ CBN HAN1 CONECT CBN 3 CAO CAN CBF CONECT CBF 4 CBN PBW HBF1 HBF2 CONECT PBW 4 CBF OAG OAH OAF CONECT OAG 1 PBW CONECT OAH 2 PBW HAH CONECT OAF 2 PBW HAF CONECT HAU1 1 CAU CONECT HAL1 1 CAL CONECT HAK1 1 CAK CONECT HAS1 1 CAS CONECT HAT1 1 CAT CONECT HAM1 1 CAM CONECT HAP1 1 CAP CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBT1 1 CBT CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAI1 1 CAI CONECT HAJ1 1 CAJ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAA 1 NBG CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAE 1 ND2 CONECT HAD 1 ND2 CONECT HAB 1 N CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAC 1 NBI CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBS1 1 CBS CONECT HAR1 1 CAR CONECT HAO1 1 CAO CONECT HAQ1 1 CAQ CONECT HAN1 1 CAN CONECT HBF1 1 CBF CONECT HBF2 1 CBF xxCONECT HAH 1 OAH xxCONECT HAF 1 OAF END HET DTF 94 HETNAM DTF 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYL HETNAM 2 DTF METHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11 HETNAM 3 DTF -EN-10-YL]BENZYLPHOSPHONIC ACID FORMUL DTF C37 H45 N4 O7 P1 RESIDUE DTG 20 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT HXT 1 OXT END HET DTG 20 HETNAM DTG DES-AMINO T-BUTYL GLYCINE FORMUL DTG C6 H12 O2 RESIDUE DTH 17 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET DTH 17 HETNAM DTH D-THREONINE FORMUL DTH C4 H9 N1 O3 RESIDUE DTI 15 CONECT N10 3 C9 C11 C5 CONECT C9 3 N10 C14 C1 CONECT S13 2 C11 C14 CONECT C11 3 N10 S13 H11 CONECT C14 3 C9 S13 H14 CONECT C1 4 C9 H13 H12 H11A CONECT C5 4 N10 H53 H52 H51 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11A 1 C1 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 END HET DTI 15 HETNAM DTI 3,4-DIMETHYLTHIAZOLIUM ION FORMUL DTI C5 H8 N1 S1 1+ RESIDUE DTL 18 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 O1 CONECT HA 1 O2 CONECT HB 1 O3 CONECT H4 1 O4 END HET DTL 18 HETNAM DTL D-TREITOL FORMUL DTL C4 H10 O4 RESIDUE DTM 49 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7' N9' CONECT C7' 3 C6B N8' H7' CONECT C8A 3 C4A N1' N8' CONECT C9' 4 C1' N9' HC91 HC92 CONECT C1' 3 C9' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C31 4 O3' H311 H312 H313 CONECT C41 4 O4' H411 H412 H413 CONECT C51 4 O5' H511 H512 H513 CONECT CN' 4 N9' HCN1 HCN2 HCN3 CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N8' 2 C7' C8A CONECT N9' 3 C6B C9' CN' CONECT O3' 2 C3' C31 CONECT O4' 2 C4' C41 CONECT O5' 2 C5' C51 CONECT H5' 1 C5B CONECT H7' 1 C7' CONECT HC91 1 C9' CONECT HC92 1 C9' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HCN1 1 CN' CONECT HCN2 1 CN' CONECT HCN3 1 CN' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET DTM 49 HETNAM DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAM HETNAM 2 DTM INO]PYRIDO[2,3-D]PYRIMIDINE FORMUL DTM C18 H22 N6 O3 RESIDUE DTN 6 CONECT S1 3 O1 O2 S2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 3 S1 O3 O4 CONECT O3 1 S2 CONECT O4 1 S2 END HET DTN 6 HETNAM DTN DITHIONITE FORMUL DTN O4 S2 2- RESIDUE DTO 19 CONECT S1 2 O1 C1 CONECT O1 2 S1 H1 CONECT C1 4 S1 C2 H12 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O1 CONECT C4 4 C3 S4 H42 H41 CONECT S4 2 C4 H4S CONECT H1 1 O1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H2O1 1 O2 CONECT H3 1 C3 CONECT H3O1 1 O3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H4S 1 S4 END HET DTO 19 HETNAM DTO 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL FORMUL DTO C4 H10 O3 S2 RESIDUE DTP 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DTP 46 HETNAM DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE FORMUL DTP C10 H16 N5 O12 P3 RESIDUE DTQ 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N12 CONECT C7 3 C4 C8 H71 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 H101 CONECT N12 3 C6 C14 H121 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT O21 2 C16 H211 CONECT O26 2 C8 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O31 2 C9 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 O21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET DTQ 37 HETNAM DTQ 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL DTQ C16 H15 N3 O3 RESIDUE DTR 27 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET DTR 27 HETNAM DTR D-TRYPTOPHAN FORMUL DTR C11 H12 N2 O2 RESIDUE DTT 18 CONECT S1 2 C1 HS1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 C4 HS2 CONECT HS1 1 S1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS2 1 S4 END HET DTT 18 HETSYN DTT 1,4-DITHIOTHREITOL HETNAM DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE FORMUL DTT C4 H10 O2 S2 RESIDUE DTU 18 CONECT S1 2 C1 H1 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 C4 H4 CONECT H1 1 S1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 S4 END HET DTU 18 HETNAM DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL FORMUL DTU C4 H10 O2 S2 RESIDUE DTV 18 CONECT S1 2 C1 H1 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 C4 H4 CONECT H1 1 S1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 S4 END HET DTV 18 HETNAM DTV (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL FORMUL DTV C4 H10 O2 S2 RESIDUE DTX 61 CONECT O23 1 C23 CONECT C23 3 O23 C22 O21 CONECT C22 3 C23 C20 H22 CONECT O21 2 C23 C21 CONECT C21 4 O21 C20 H211 H212 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 H151 H152 CONECT O14 2 C14 H14O CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 HC71 HC72 CONECT C9 4 C11 C8 C10 HC9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 HC11 HC12 CONECT C19 4 C10 H191 H192 H193 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 O32 HC3 CONECT C2 4 C1 C3 HC21 HC22 CONECT O32 2 C3 H32O CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14O 1 O14 CONECT HC8 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC3 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H32O 1 O32 END HET DTX 61 HETSYN DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPEN HETSYN 2 DTX TA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DTX DIGITOXIGENIN FORMUL DTX C23 H34 O4 RESIDUE DTY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET DTY 24 HETNAM DTY D-TYROSINE FORMUL DTY C9 H11 N1 O3 RESIDUE DTZ 5 CONECT S1 2 ZN H1 CONECT ZN 2 S1 S2 CONECT S2 2 ZN H2 CONECT H1 1 S1 CONECT H2 1 S2 END HET DTZ 5 HETNAM DTZ zinc(II)hydrogensulfide FORMUL DTZ H2 S2 Zn1 RESIDUE DU 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET DU 33 HETNAM DU 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DU C9 H13 N2 O8 P1 RESIDUE DU2 52 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 C18 C24 N5' H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 N25 N28 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 3 C24 C27 C29 CONECT C29 4 N28 H29 H29A H29B CONECT C3' 4 C2' C4' O41 H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O41 2 C3' HO41 CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C17 C5' HN5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H17 1 C17 CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO41 1 O41 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET DU2 52 HETNAM DU2 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phen HETNAM 2 DU2 yl)methyl]amino}uridine FORMUL DU2 C20 H23 N5 O4 RESIDUE DU3 52 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 C18 C24 N5' H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C17 C5' HN5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H17 1 C17 CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' CONECT HN3 1 N3 END HET DU3 52 HETNAM DU3 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine FORMUL DU3 C22 H23 N3 O4 RESIDUE DU4 55 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 C18 C24 N5' H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C41 4 N5' H41 H41A H41B CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C17 C41 C5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H17 1 C17 CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET DU4 55 HETNAM DU4 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine FORMUL DU4 C23 H25 N3 O4 RESIDUE DUA 62 CONECT N1 3 C2 C6 C1' CONECT O1 2 C3' HO1 CONECT C2 3 N1 O2 N3 CONECT N2 3 C17 C5' HN2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 N2 C18 C24 C30 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C3' 4 O1 C2' C4' H3' CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 N2 C4' H5' H5'A CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN3 1 N3 END HET DUA 62 HETNAM DUA 2',5'-dideoxy-5'-(tritylamino)uridine FORMUL DUA C28 H27 N3 O4 RESIDUE DUC 14 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 END HET DUC 14 HETSYN DUC DIHYDROURACIL HETNAM DUC DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL DUC C4 H6 N2 O2 RESIDUE DUD 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET DUD 38 HETNAM DUD DEOXYURIDINE-5'-DIPHOSPHATE FORMUL DUD C9 H14 N2 O11 P2 RESIDUE DUM 1 END HET DUM 1 HETNAM DUM DUMMY ATOMS FORMUL DUM X1 RESIDUE DUN 39 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HA CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B N3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT N3A 3 PA PB H3A CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1A 1 O1A xxCONECT H1B 1 O1B xxCONECT H3B 1 O3B CONECT H3A 1 N3A END HET DUN 39 HETSYN DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-[HYDROXY(PHO HETSYN 2 DUN SPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]- HETNAM DUN 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE FORMUL DUN C9 H15 N3 O10 P2 RESIDUE DUO 64 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C3 C33 C34 CONECT C3 3 C2 C4 O32 CONECT C4 3 C3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 O31 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C4 C8 C11 CONECT C10 4 C11 H101 H102 H103 CONECT C11 4 C9 C10 C12 H11 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C8 C12 C14 CONECT C14 3 N13 C15 O30 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O28 CONECT C22 3 C17 C21 N23 CONECT N23 3 C15 C22 H23 CONECT O24 2 C19 C25 CONECT C25 4 O24 H251 H252 H253 CONECT O26 2 C20 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O28 2 C21 C29 CONECT C29 4 O28 H291 H292 H293 CONECT O30 1 C14 CONECT O31 2 C6 H31 CONECT O32 1 C3 CONECT C33 4 C2 H331 H332 H333 CONECT C34 3 C2 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 C37 CONECT C37 4 O36 H371 H372 H373 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET DUO 64 HETSYN DUO DUOCARMYCIN A HETNAM DUO 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-IND HETNAM 2 DUO OLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDA HETNAM 3 DUO CENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL DUO C26 H27 N3 O8 RESIDUE DUP 44 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H1 CONECT O3' 2 C3' H3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT N3A 3 PA PB H3A CONECT PB 4 N3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG H3G CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2A 1 O2A CONECT H3A 1 N3A xxCONECT H2B 1 O2B xxCONECT H1G 1 O1G xxCONECT H3G 1 O3G END HET DUP 44 HETNAM DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE FORMUL DUP C9 H16 N3 O13 P3 RESIDUE DUQ 69 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C1 H1'1 H1'2 CONECT C1 4 C1' C38 C4' H1 CONECT C38 3 C1 N34 O38 CONECT N34 3 C38 C39 H34 CONECT C39 4 N34 C40 H391 H392 CONECT C40 4 C39 O37 H401 H402 CONECT O37 2 C40 H37 CONECT O38 1 C38 CONECT C4' 4 C1 C5' H4'1 H4'2 CONECT C5' 4 C4' O1 H5'1 H5'2 CONECT O1 2 C5' C17 CONECT C17 4 O1 C30 C24 C18 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 HA CONECT C35 3 C30 C34 H35 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1 1 C1 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H34 1 N34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H37 1 O37 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H31 1 C31 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HA 1 C34 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DUQ 69 HETSYN DUQ 5'-TRITYLATED DEOXYURIDINE ANALOGUE HETNAM DUQ (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyet HETNAM 2 DUQ hyl)-4-trityloxy-butanamide FORMUL DUQ C30 H31 N3 O5 RESIDUE DUR 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET DUR 28 HETNAM DUR 2'-DEOXYURIDINE FORMUL DUR C9 H12 N2 O5 RESIDUE DUT 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET DUT 43 HETNAM DUT DEOXYURIDINE-5'-TRIPHOSPHATE FORMUL DUT C9 H15 N2 O14 P3 RESIDUE DUX 60 CONECT F3' 1 C3' CONECT C3' 4 F3' C2' C4' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 O4' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O4 1 C4 CONECT O2 1 C2 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' C17 CONECT C17 4 O5' C30 C24 C18 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET DUX 60 HETSYN DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURA HETSYN 2 DUX N-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE FORMUL DUX C28 H25 F1 N2 O4 RESIDUE DUZ 50 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C25 C29 H30 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H30 1 C30 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET DUZ 50 HETNAM DUZ 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phos HETNAM 2 DUZ phate) FORMUL DUZ C17 H20 N3 O9 P1 RESIDUE DVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET DVA 19 HETNAM DVA D-VALINE FORMUL DVA C5 H11 N1 O2 RESIDUE DVC 27 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N3 C4 C3M CONECT N3 3 C3 HN3 HN3A CONECT C4 4 C3 O4 C5 O41 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C3M 4 C3 H3M H3MA H3MB CONECT O41 2 C4 HO41 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT HO41 1 O41 END HET DVC 27 HETNAM DVC (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol FORMUL DVC C7 H15 N1 O4 RESIDUE DVN 64 CONECT O3' 2 C3' H1 CONECT C3' 4 O3' C2' C4' H2 CONECT C2' 4 C3' O2' C1' H3 CONECT O2' 2 C2' H4 CONECT C1' 4 C2' O1' O4' H5 CONECT O1' 2 C1' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' PBM CONECT PBM 4 O5' OAK OAC OAY CONECT OAK 2 PBM H10 CONECT OAC 1 PBM CONECT OAY 2 PBM PBN CONECT PBN 4 OAY OAL OAD OAU CONECT OAL 2 PBN H11 CONECT OAD 1 PBN CONECT OAU 2 PBN CAP CONECT CAP 4 OAU CBH H12 H13 CONECT CBH 4 CAP OAW CBF H14 CONECT OAW 2 CBH CBJ CONECT CBF 4 CBH OAH CBI H15 CONECT OAH 2 CBF H16 CONECT CBI 4 CBF OAX CBJ H17 CONECT OAX 2 CBI PBL CONECT PBL 4 OAX OAI OAJ OAB CONECT OAI 2 PBL H18 CONECT OAJ 1 PBL CONECT OAB 2 PBL H19 CONECT CBJ 4 OAW CBI N9 H20 CONECT N9 3 CBJ C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 O3' CONECT H2 1 C3' CONECT H3 1 C2' CONECT H4 1 O2' CONECT H5 1 C1' CONECT H6 1 O1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' xxCONECT H10 1 OAK xxCONECT H11 1 OAL CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CBH CONECT H15 1 CBF CONECT H16 1 OAH CONECT H17 1 CBI xxCONECT H18 1 OAI xxCONECT H19 1 OAB CONECT H20 1 CBJ CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET DVN 64 HETNAM DVN [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos HETNAM 2 DVN phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R, HETNAM 3 DVN 3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrog HETNAM 4 DVN en phosphate FORMUL DVN C15 H24 N5 O17 P3 RESIDUE DVP 56 CONECT CAY 4 OAX HAY1 HAY2 HAY3 CONECT OAX 2 CAY CAW CONECT CAW 3 OAX OBF CAV CONECT OBF 1 CAW CONECT CAV 4 CAW CAU CAI HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU NAG HAT1 HAT2 CONECT CAI 4 CAV CAH HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAT CAH CAF CONECT CAF 3 NAG OAA CAE CONECT OAA 1 CAF CONECT CAE 3 CAF CAS CAD CONECT CAS 3 CAE CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAQ HAC CONECT CAQ 3 CAR CAC N10 CONECT N10 3 CAQ C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 C7 N5 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C6 C4A CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DVP 56 HETSYN DVP 1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL} HETSYN 2 DVP -PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER HETNAM DVP METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BE HETNAM 2 DVP NZOYL)PIPERIDINE-4-CARBOXYLATE FORMUL DVP C21 H24 N8 O3 RESIDUE DVR 41 CONECT S1 4 C2 O1A O1B HS1 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 N5 C4A CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 ND2 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 O8 HC8 CONECT C9 3 C7 CG HC9 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N12 O12 CONECT N12 3 C12 H121 H122 CONECT O12 1 C12 CONECT O8 1 C8 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A HXT CONECT O4B 1 C4A CONECT O1A 1 S1 CONECT O1B 1 S1 CONECT CG 3 C9 CD1 ND2 CONECT CD1 3 CG CE1 HD1 CONECT ND2 3 C6 CG CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 ND2 CZ HE2 CONECT CZ 3 CE1 CE2 HCZ CONECT HS1 1 S1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN5 1 N5 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HXT 1 O4A CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HCZ 1 CZ END HET DVR 41 HETNAM DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIEN HETNAM 2 DVR YLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID FORMUL DVR C16 H15 N3 O6 S1 RESIDUE DVT 38 CONECT O28 1 V10 CONECT O18 2 V10 V3 CONECT O15 2 V10 V1 CONECT O5 1 V1 CONECT O27 2 V10 V9 CONECT O4 2 V1 V9 CONECT O8 3 V9 V7 V2 CONECT O26 1 V9 CONECT O24 3 V9 V7 V8 CONECT O11 2 V7 V5 CONECT O25 1 V7 CONECT O21 2 V7 V6 CONECT O19 2 V6 V4 CONECT O22 1 V6 CONECT O6 2 V6 V5 CONECT O20 2 V6 V8 CONECT O23 2 V10 V8 CONECT O16 2 V5 V2 CONECT O14 1 V5 CONECT O1 2 V1 V2 CONECT O17 3 V8 V4 V3 CONECT O13 2 V5 V4 CONECT O12 1 V4 CONECT O9 3 V2 V4 V3 CONECT O3 2 V1 V3 CONECT O10 1 V3 END HET DVT 38 HETNAM DVT DECAVANADATE FORMUL DVT O28 V10 6- RESIDUE DW0 49 CONECT N1 3 C2 C6 CAK CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 CAC CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CAA CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT N10 3 CA0 CAP CAR CONECT CA0 4 N10 CAL HA0 HA0A CONECT CAA 4 N7 HAA HAAA HAAB CONECT CAB 4 NAX HAB HABA HABB CONECT CAC 4 N3 HAC HACA HACB CONECT CAD 4 NAZ HAD HADA HADB CONECT OAF 1 CAP CONECT OAH 1 CAR CONECT CAJ 3 NAN NAX HAJ CONECT CAK 4 N1 CAL HAK HAKA CONECT CAL 4 CA0 CAK HAL HALA CONECT NAN 2 CAJ CAT CONECT CAP 3 N10 OAF CAV CONECT CAR 3 N10 OAH NAZ CONECT CAT 3 NAN CAV NAZ CONECT CAV 3 CAP CAT NAX CONECT NAX 3 CAB CAJ CAV CONECT NAZ 3 CAD CAR CAT CONECT H8 1 C8 CONECT HA0 1 CA0 CONECT HA0A 1 CA0 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET DW0 49 HETSYN DW0 BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRA HETSYN 2 DW0 HYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAH HETSYN 3 DW0 YDRO-1H-PURINE-2,6-DIONE HETNAM DW0 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PU HETNAM 2 DW0 RINE-2,6-DIONE) FORMUL DW0 C17 H20 N8 O4 RESIDUE DW1 44 CONECT O11 1 C10 CONECT C10 2 O11 RU CONECT RU 4 C10 C13 N20 N18 CONECT C12 3 C13 C17 H12 CONECT C13 4 RU C12 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N20 3 RU C6 C7 CONECT C6 3 N20 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT N18 3 RU C22 C21 CONECT C22 3 N18 C27 C23 CONECT C27 3 C22 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 O15 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O15 2 C25 HO15 CONECT C28 3 C27 C21 C29 CONECT C21 3 N18 C28 C7 CONECT C7 3 N20 C21 C3 CONECT C3 3 C4 C7 C2 CONECT C29 3 C28 C2 C30 CONECT C2 3 C3 C29 C1 CONECT C30 3 C29 O8 N19 CONECT O8 1 C30 CONECT N19 3 C30 C1 HN19 CONECT C1 3 C2 N19 O9 CONECT O9 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO15 1 O15 CONECT HN19 1 N19 END HET DW1 44 HETNAM DW1 Ruthenium pyridocarbazole FORMUL DW1 C23 H13 N3 O4 Ru1 RESIDUE DW2 44 CONECT O11 1 C10 CONECT C10 2 O11 RU18 CONECT C12 4RU18 C13 C17 H121 CONECT C13 4RU18 C12 C14 H131 CONECT C14 4RU18 C13 C16 H141 CONECT C16 4RU18 C14 C17 H161 CONECT C17 4RU18 C12 C16 H13 CONECT N21 3RU18 C6 C7 CONECT C6 3 N21 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT N19 3RU18 C23 C22 CONECT C23 3 N19 C28 C24 CONECT C28 3 C23 C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 O15 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT O15 2 C26 H15 CONECT C29 3 C28 C22 C30 CONECT C22 3 N19 C29 C7 CONECT C7 3 N21 C22 C3 CONECT C3 3 C4 C7 C2 CONECT C30 3 C29 C2 C31 CONECT C2 3 C3 C30 C1 CONECT C31 3 C30 O8 N20 CONECT O8 1 C31 CONECT N20 3 C31 C1 H20 CONECT C1 3 C2 N20 O9 CONECT O9 1 C1 CONECT H20 1 N20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 O15 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H13 1 C17 END HET DW2 44 HETNAM DW2 RU-PYRIDOCARBAZOLE-2 FORMUL DW2 C23 H13 N3 O4 Ru1 RESIDUE DWA 45 CONECT C15 4 O14 H1 H2 H3 CONECT O14 2 C15 C2 CONECT C2 3 O14 C3 C1 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C1 3 C2 C6 H6 CONECT C6 3 C1 C5 H7 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 C19 N16 C8 CONECT C19 4 C7 O18 H8 H9 CONECT O18 2 C19 C17 CONECT C17 3 O18 N16 N20 CONECT N16 2 C7 C17 CONECT N20 3 C17 H10 H11 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H12 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C13 C11 C21 CONECT C21 3 C12 C26 C22 CONECT C26 3 C21 C25 H16 CONECT C25 3 C26 C24 H17 CONECT C24 3 C25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 F27 CONECT F27 1 C22 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C6 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 N20 CONECT H11 1 N20 CONECT H12 1 C13 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C24 END HET DWA 45 HETNAM DWA (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphe HETNAM 2 DWA nyl)-4,5-dihydro-1,3-oxazol-2-amine FORMUL DWA C21 H18 F1 N3 O2 RESIDUE DWB 45 CONECT F26 1 C20 CONECT C20 3 F26 C21 C14 CONECT C21 3 C20 C22 H1 CONECT C22 3 C21 C23 H2 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C23 C14 H3 CONECT C14 3 C20 C24 C12 CONECT C12 3 C14 C13 C11 CONECT C13 3 C12 C8 H4 CONECT C8 3 C13 C9 C7 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C9 H6 CONECT C9 3 C8 C10 O25 CONECT O25 2 C9 C4 CONECT C4 3 O25 C3 C5 CONECT C3 3 C4 C2 H7 CONECT C2 3 C3 C1 H8 CONECT C1 3 C2 O28 C6 CONECT O28 2 C1 C29 CONECT C29 4 O28 H9 H10 H11 CONECT C6 3 C1 C5 H12 CONECT C5 3 C4 C6 C7 CONECT C7 4 C8 C5 C18 N15 CONECT C18 4 C7 O17 H13 H14 CONECT O17 2 C18 C16 CONECT C16 3 O17 N19 N15 CONECT N19 3 C16 H15 H16 CONECT N15 2 C7 C16 CONECT H1 1 C21 CONECT H2 1 C22 CONECT H3 1 C24 CONECT H4 1 C13 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C29 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C6 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 N19 CONECT H16 1 N19 END HET DWB 45 HETNAM DWB (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-o HETNAM 2 DWB xazole-4,9'-xanthen]-2-amine FORMUL DWB C22 H16 Cl1 F1 N2 O3 RESIDUE DWC 40 CONECT O9 1 C1 CONECT C1 3 O9 C2 N20 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N21 H6 CONECT C7 3 C3 N21 C22 CONECT N21 3 C6 C7 OS CONECT C22 3 C7 N19 C29 CONECT N19 3 C22 OS C23 CONECT C17 3 OS C16 C12 CONECT C16 3 OS C17 C14 CONECT C14 3 OS C16 C13 CONECT C13 3 OS C14 C12 CONECT C12 4 OS C17 C13 H12 CONECT C10 2 OS O11 CONECT O11 1 C10 CONECT N20 3 C1 C31 HN20 CONECT C31 3 N20 O8 C30 CONECT O8 1 C31 CONECT C30 3 C2 C31 C29 CONECT C29 3 C22 C30 C28 CONECT C28 3 C29 C23 C27 CONECT C23 3 N19 C28 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O15 C27 CONECT O15 2 C26 HO15 CONECT C27 3 C28 C26 H27 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO15 1 O15 CONECT H27 1 C27 END HET DWC 40 HETNAM DWC PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX FORMUL DWC C23 H9 N3 O4 Os1 2+ RESIDUE DWD 52 CONECT C26 3 N27 C15 H1 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 H2 CONECT N29 2 C28 C30 CONECT C30 3 N29 C15 H3 CONECT C15 3 C26 C30 C1 CONECT C1 3 C15 C6 C2 CONECT C6 3 C1 C5 H4 CONECT C5 3 C6 C4 C10 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C5 C3 O7 CONECT O7 2 C4 C8 CONECT C8 3 O7 C11 C9 CONECT C11 3 C8 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 O16 C14 CONECT O16 2 C13 C22 CONECT C22 4 O16 C23 H9 H10 CONECT C23 4 C22 C25 C24 H11 CONECT C25 4 C23 H12 H13 H14 CONECT C24 4 C23 H15 H16 H17 CONECT C14 3 C13 C9 H18 CONECT C9 3 C8 C14 C10 CONECT C10 4 C5 C9 C17 N20 CONECT C17 4 C10 O18 H19 H20 CONECT O18 2 C17 C19 CONECT C19 3 O18 N21 N20 CONECT N21 3 C19 H21 H22 CONECT N20 2 C10 C19 CONECT H1 1 C26 CONECT H2 1 C28 CONECT H3 1 C30 CONECT H4 1 C6 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C14 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 N21 CONECT H22 1 N21 END HET DWD 52 HETNAM DWD (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3- HETNAM 2 DWD oxazole-4,9'-xanthen]-2-amine FORMUL DWD C23 H22 N4 O3 RESIDUE DWH 37 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N14 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 C15 HN11 CONECT N12 2 C10 C13 CONECT C13 3 N12 CL13 N14 CONECT CL13 1 C13 CONECT N14 2 C8 C13 CONECT C15 4 N11 C16 H15 H15A CONECT C16 3 C15 O17 O18 CONECT C17 4 O17 H17 H17A H17B CONECT O17 2 C16 C17 CONECT O18 1 C16 CONECT HN11 1 N11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN1A 1 N1 END HET DWH 37 HETNAM DWH methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-t HETNAM 2 DWH riazin-2-yl}glycinate FORMUL DWH C12 H13 Cl1 N6 O4 S1 RESIDUE DWN 59 CONECT O4 1 C4 CONECT C4 3 O4 C5 C3 CONECT C5 4 C4 C6 O5 H1 CONECT C6 4 C5 H2 H3 H4 CONECT O5 2 C5 C1 CONECT C3 4 C4 N3 C2 H5 CONECT N3 3 C3 H6 H7 CONECT C2 4 C3 C1 H9 H10 CONECT C1 4 O5 C2 O1 H11 CONECT O1 2 C1 P2 CONECT P2 4 O1 O3P O4P OPP CONECT O3P 2 P2 H12 CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5X CONECT O1P 2 P H13 CONECT O2P 1 P CONECT O5X 2 P C5X CONECT C5X 4 O5X C4X H14 H15 CONECT C4X 4 C5X O4X C3X H16 CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H17 CONECT O3X 2 C3X H18 CONECT C2X 4 C3X C1X H19 H20 CONECT C1X 4 O4X C2X N11 H21 CONECT N11 3 C1X C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H22 CONECT C61 3 N11 C51 H23 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H24 H25 H26 CONECT C41 3 N31 C51 O41 CONECT O41 1 C41 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C3 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C1 xxCONECT H12 1 O3P xxCONECT H13 1 O1P CONECT H14 1 C5X CONECT H15 1 C5X CONECT H16 1 C4X CONECT H17 1 C3X CONECT H18 1 O3X CONECT H19 1 C2X CONECT H20 1 C2X CONECT H21 1 C1X CONECT H22 1 N31 CONECT H23 1 C61 CONECT H24 1 C5A CONECT H25 1 C5A CONECT H26 1 C5A END HET DWN 59 HETNAM DWN (2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2- HETNAM 2 DWN yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihy HETNAM 3 DWN dropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihyd HETNAM 4 DWN rogen diphosphate FORMUL DWN C16 H25 N3 O13 P2 RESIDUE DWV 37 CONECT CAK 4 CAI NAV H1 H2 CONECT CAI 4 CAK NAU H3 H4 CONECT NAU 3 CAI CAA CAJ CONECT CAA 4 NAU H6 H7 H8 CONECT CAJ 4 NAU CAL H9 H10 CONECT CAL 4 CAJ NAV H11 H12 CONECT NAV 3 CAK CAL CAR CONECT CAR 3 NAV SAN NAM CONECT SAN 2 CAR CAT CONECT NAM 2 CAR CAS CONECT CAS 3 NAM OAB CAT CONECT OAB 1 CAS CONECT CAT 3 SAN CAS CAE CONECT CAE 3 CAT CAO H13 CONECT CAO 3 CAE CAH CAF CONECT CAH 3 CAO CAQ H15 CONECT CAQ 3 CAH CLD CAP CONECT CLD 1 CAQ CONECT CAP 3 CAQ CLC CAG CONECT CLC 1 CAP CONECT CAG 3 CAP CAF H16 CONECT CAF 3 CAO CAG H17 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAI CONECT H4 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAE CONECT H15 1 CAH CONECT H16 1 CAG CONECT H17 1 CAF END HET DWV 37 HETNAM DWV (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1 HETNAM 2 DWV -yl)-1,3-thiazol-4(5H)-one FORMUL DWV C15 H15 Cl2 N3 O1 S1 RESIDUE DWW 51 CONECT CBB 3 CAV C1 C5 CONECT CAV 4 CBB NAS H4 H5 CONECT NAS 3 CAV CAT CAR CONECT CAT 4 NAS CAU H7 H8 CONECT CAU 4 CAT NAP H9 H10 CONECT CAR 4 NAS CAQ H11 H12 CONECT CAQ 4 CAR NAP H13 H14 CONECT NAP 3 CAU CAQ CAJ CONECT CAJ 3 NAP SAI NAK CONECT SAI 2 CAJ CAH CONECT NAK 2 CAJ CAL CONECT CAL 3 NAK OAO CAH CONECT OAO 1 CAL CONECT CAH 3 SAI CAL CAG CONECT CAG 3 CAH CAF H15 CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H17 CONECT CAB 3 CAA CLN CAC CONECT CLN 1 CAB CONECT CAC 3 CAB CLM CAD CONECT CLM 1 CAC CONECT CAD 3 CAC CAE H24 CONECT CAE 3 CAF CAD H25 CONECT H4 1 CAV CONECT H5 1 CAV CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAG CONECT H17 1 CAA CONECT H24 1 CAD CONECT H25 1 CAE CONECT C1 3 CBB C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H6 CONECT C5 3 CBB C4 B1 CONECT B1 3 C5 O1 O2 CONECT O1 2 B1 H16 CONECT O2 2 B1 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C4 CONECT H16 1 O1 CONECT H18 1 O2 END HET DWW 51 HETNAM DWW [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy HETNAM 2 DWW dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron HETNAM 3 DWW ic acid FORMUL DWW C21 H20 B1 Cl2 N3 O3 S1 RESIDUE DWX 51 CONECT OBD 2 BBC H1 CONECT BBC 3 OBD OBE CAZ CONECT OBE 2 BBC H2 CONECT CAZ 3 BBC CBA CAY CONECT CBA 3 CAZ CBB H3 CONECT CAY 3 CAZ CAX H4 CONECT CAX 3 CAY CAW H5 CONECT CAW 3 CAX CBB H6 CONECT CBB 3 CBA CAW CAV CONECT CAV 4 CBB NAS H7 H8 CONECT NAS 3 CAV CAT CAR CONECT CAT 4 NAS CAU H10 H11 CONECT CAU 4 CAT NAP H12 H13 CONECT CAR 4 NAS CAQ H14 H15 CONECT CAQ 4 CAR NAP H16 H17 CONECT NAP 3 CAU CAQ CAJ CONECT CAJ 3 NAP SAI NAK CONECT SAI 2 CAJ CAH CONECT NAK 2 CAJ CAL CONECT CAL 3 NAK OAO CAH CONECT OAO 1 CAL CONECT CAH 3 SAI CAL CAG CONECT CAG 3 CAH CAF H18 CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H20 CONECT CAB 3 CAA CLN CAC CONECT CLN 1 CAB CONECT CAC 3 CAB CLM CAD CONECT CLM 1 CAC CONECT CAD 3 CAC CAE H21 CONECT CAE 3 CAF CAD H22 CONECT H1 1 OBD CONECT H2 1 OBE CONECT H3 1 CBA CONECT H4 1 CAY CONECT H5 1 CAX CONECT H6 1 CAW CONECT H7 1 CAV CONECT H8 1 CAV CONECT H10 1 CAT CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAR CONECT H15 1 CAR CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAG CONECT H20 1 CAA CONECT H21 1 CAD CONECT H22 1 CAE END HET DWX 51 HETNAM DWX [3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy HETNAM 2 DWX dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron HETNAM 3 DWX ic acid FORMUL DWX C21 H20 B1 Cl2 N3 O3 S1 RESIDUE DWY 51 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CLN CAC CONECT CLN 1 CAB CONECT CAC 3 CAB CLM CAD CONECT CLM 1 CAC CONECT CAD 3 CAC CAE H2 CONECT CAE 3 CAD CAF H3 CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH H4 CONECT CAH 3 CAG SAI CAL CONECT SAI 2 CAH CAJ CONECT CAL 3 CAH OAO NAK CONECT OAO 1 CAL CONECT NAK 2 CAL CAJ CONECT CAJ 3 SAI NAK NAP CONECT NAP 3 CAJ CAU CAQ CONECT CAU 4 NAP CAT H6 H7 CONECT CAT 4 CAU NAS H8 H9 CONECT CAQ 4 NAP CAR H10 H11 CONECT CAR 4 CAQ NAS H12 H13 CONECT NAS 3 CAT CAR CAV CONECT CAV 4 NAS CBB H15 H16 CONECT CBB 3 CAV CAW CBA CONECT CAW 3 CBB CAX H17 CONECT CAX 3 CAW CAY H18 CONECT CAY 3 CAX BBC CAZ CONECT BBC 3 CAY OBE OBD CONECT OBE 2 BBC H19 CONECT OBD 2 BBC H20 CONECT CAZ 3 CAY CBA H21 CONECT CBA 3 CBB CAZ H22 CONECT H1 1 CAA CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAG CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAR CONECT H13 1 CAR CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAW CONECT H18 1 CAX CONECT H19 1 OBE CONECT H20 1 OBD CONECT H21 1 CAZ CONECT H22 1 CBA END HET DWY 51 HETNAM DWY [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy HETNAM 2 DWY dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron HETNAM 3 DWY ic acid FORMUL DWY C21 H20 B1 Cl2 N3 O3 S1 RESIDUE DWZ 53 CONECT CBE 4 NBC HBE HBEA HBEB CONECT NBC 3 CBE CBD C CONECT CBD 4 NBC HBD HBDA HBDB CONECT C 3 NBC O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB HBA CONECT N 3 CA CD HN CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT SAK 2 CG CAI CONECT CAI 4 SAK CAH CAL HAI CONECT CAH 4 CAI CAS CAD HAH CONECT CAS 4 CAH HAS HASA HASB CONECT CAL 3 CAI CAM NAJ CONECT CAM 3 CAL OAT OAU CONECT OAT 1 CAM CONECT OAU 2 CAM HOAU CONECT NAJ 2 CAL CAD CONECT CAD 4 CAH NAJ CAB HAD CONECT CAB 4 CAD CAE CAA HAB CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAA 3 CAB OAC HAA CONECT OAC 1 CAA CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HN 1 N CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HOAU 1 OAU CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAA 1 CAA END HET DWZ 53 HETNAM DWZ (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin- HETNAM 2 DWZ 3-yl]sulfanyl}-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-m HETNAM 3 DWZ ethyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL DWZ C17 H27 N3 O5 S1 RESIDUE DX1 36 CONECT C5 3 C6 N4 C13 CONECT N7 2 C6 C8 CONECT C2 3 N1 N12 C3 CONECT N1 2 C2 C10 CONECT C6 3 C5 N7 C16 CONECT N11 3 C10 HN11 HN1A CONECT C10 3 N1 N11 N9 CONECT N12 3 C2 HN12 HN1B CONECT N9 2 C10 C8 CONECT C8 3 N7 N9 C3 CONECT C16 4 C6 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT N4 2 C5 C3 CONECT C3 3 C2 C8 N4 CONECT C13 4 C5 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET DX1 36 HETNAM DX1 6,7-bis(1-methylethyl)pteridine-2,4-diamine FORMUL DX1 C12 H18 N6 RESIDUE DX2 30 CONECT C4 3 N3 C4A N4 CONECT C6 3 C7 CAN N5 CONECT C7 3 C6 N8 NAB CONECT N1 2 C2 C8A CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT CAG 3 CAE CAN HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAN HAH CONECT CAN 3 C6 CAG CAH CONECT N5 2 C6 C4A CONECT C4A 3 C4 N5 C8A CONECT N4 3 C4 HN4 HN4A CONECT C2 3 N1 N2 N3 CONECT C8A 3 N1 C4A N8 CONECT N8 2 C7 C8A CONECT NAB 3 C7 HNAB HNAA CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET DX2 30 HETNAM DX2 6-phenylpteridine-2,4,7-triamine FORMUL DX2 C12 H11 N7 RESIDUE DX3 29 CONECT C4 3 C5 N3 NAI CONECT C5 3 C4 C6 NAF CONECT C6 3 C5 N1 NAE CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NAI 3 C4 CAO HNAI CONECT CAO 4 NAI CAB CAC CAJ CONECT CAB 4 CAO HAB HABA HABB CONECT CAC 4 CAO HAC HACA HACB CONECT CAJ 3 CAO CAA NAF CONECT CAA 4 CAJ HAA HAAA HAAB CONECT NAF 2 C5 CAJ CONECT C2 3 N1 N3 NAD CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT HNAI 1 NAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE END HET DX3 29 HETNAM DX3 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine FORMUL DX3 C9 H14 N6 RESIDUE DX4 16 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 S6 CONECT C8 3 N9 N7 H8 CONECT N1 3 C6 C2 H5 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT C2 3 N1 N2 N3 CONECT N9 3 C4 C8 HN9 CONECT N7 2 C5 C8 CONECT S6 1 C6 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN9 1 N9 CONECT H5 1 N1 END HET DX4 16 HETNAM DX4 2-amino-1,9-dihydro-6H-purine-6-thione FORMUL DX4 C5 H5 N5 S1 RESIDUE DX5 27 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET DX5 27 HETSYN DX5 D-HYLITOL-5-PHOSPHATE HETNAM DX5 D-XYLITOL-5-PHOSPHATE FORMUL DX5 C5 H13 O8 P1 RESIDUE DX6 33 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG CAI CONECT CAI 4 CAN CAJ HAI HAIA CONECT CAJ 4 CAI CAP HAJ HAJA CONECT CAP 3 CAJ CAH CAS CONECT CAH 3 CAP NAL HAH CONECT NAL 3 CAH CAR HNAL CONECT CAR 3 NAL NAK CAS CONECT NAK 2 CAR CAO CONECT CAS 3 CAP CAR CAQ CONECT CAQ 3 CAS OAB NAM CONECT OAB 1 CAQ CONECT NAM 3 CAQ CAO HNAM CONECT CAO 3 NAK NAM NAA CONECT NAA 3 CAO HNAA HNAB CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HNAL 1 NAL CONECT HNAM 1 NAM CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET DX6 33 HETNAM DX6 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d] HETNAM 2 DX6 pyrimidin-4-one FORMUL DX6 C14 H14 N4 O1 RESIDUE DX7 28 CONECT CAH 3 CAF CAN HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAG CAN HAI CONECT CAN 3 CAH CAI CAP CONECT CAP 3 CAN NAL CAO CONECT NAL 3 CAP CAR HNAL CONECT CAR 3 NAL NAJ CAS CONECT NAJ 2 CAR CAM CONECT CAM 3 NAJ NAB NAK CONECT NAB 3 CAM HNAB HNAA CONECT NAK 3 CAM CAQ HNAK CONECT CAQ 3 NAK OAC CAS CONECT OAC 1 CAQ CONECT CAS 3 CAR CAQ CAO CONECT CAO 3 CAP CAS CAD CONECT CAD 2 CAO NAA CONECT NAA 1 CAD CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAL 1 NAL CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAK 1 NAK END HET DX7 28 HETNAM DX7 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyr HETNAM 2 DX7 imidine-5-carbonitrile FORMUL DX7 C13 H9 N5 O1 RESIDUE DX8 32 CONECT CAA 4 OAM HAA HAAA HAAB CONECT OAM 2 CAA CAO CONECT CAO 3 OAM CAG CAF CONECT CAG 3 CAO CAI HAG CONECT CAI 3 CAG CAP HAI CONECT CAF 3 CAO CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAI CAH CAR CONECT CAR 3 CAP NAL CAQ CONECT NAL 3 CAR CAT HNAL CONECT CAT 3 NAL NAJ CAU CONECT NAJ 2 CAT CAN CONECT CAN 3 NAJ NAC NAK CONECT NAC 3 CAN HNAC HNAA CONECT NAK 3 CAN CAS HNAK CONECT CAS 3 NAK OAD CAU CONECT OAD 1 CAS CONECT CAU 3 CAT CAS CAQ CONECT CAQ 3 CAR CAU CAE CONECT CAE 2 CAQ NAB CONECT NAB 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAL 1 NAL CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAK 1 NAK END HET DX8 32 HETNAM DX8 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrol HETNAM 2 DX8 o[2,3-d]pyrimidine-5-carbonitrile FORMUL DX8 C14 H11 N5 O2 RESIDUE DX9 61 CONECT C12 3 C13 C8 H12 CONECT C13 3 C12 C11 C14 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C7 H10 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C9 C2 CONECT C9 3 C4 C8 H9 CONECT C8 3 C12 C7 C9 CONECT C2 3 C4 N2 N1 CONECT N2 2 C2 HN21 CONECT N1 3 C2 HN12 HN11 CONECT C14 4 C13 C15 H141 H142 CONECT C22 3 O23 O24 C15 CONECT O23 1 C22 CONECT O24 2 C22 HO4 CONECT C15 4 C14 C22 C16 H15 CONECT N28 3 C27 C29 C31 CONECT C27 4 N28 C26 H227 H127 CONECT C26 4 C27 C30 O25 H26 CONECT C30 4 C26 C29 H130 H230 CONECT C29 4 N28 C30 H129 H229 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN31 CONECT C33 4 C31 H331 H332 H333 CONECT C21 3 C20 C16 H21 CONECT C20 3 C21 C19 H20 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 O25 CONECT O25 2 C26 C19 CONECT C16 3 C15 C21 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H227 1 C27 CONECT HN21 1 N2 CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO4 1 O24 CONECT H15 1 C15 CONECT H127 1 C27 CONECT H130 1 C30 CONECT H129 1 C29 CONECT H229 1 C29 CONECT HN31 1 N32 CONECT H230 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H26 1 C26 END HET DX9 61 HETSYN DX9 DX9056A HETNAM DX9 (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[ HETNAM 2 DX9 (1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic HETNAM 3 DX9 acid FORMUL DX9 C26 H28 N4 O3 RESIDUE DXA 61 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H4A H4E CONECT C4A 3 C9A C4 C10 CONECT C10 3 C4A C5A H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C6' CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 2 C9 HO9 CONECT CME 4 O1' H11 H12 H13 CONECT C6' 4 C7 C7' C8' H6' CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 CME C1' CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' H51 H52 H53 CONECT C7' 4 C6' H71 H72 H73 CONECT C8' 4 C6' C9' H81 H82 CONECT C9' 4 C8' H91 H92 H93 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H11 1 CME CONECT H12 1 CME CONECT H13 1 CME CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H53 1 C5' CONECT H71 1 C7' CONECT H72 1 C7' CONECT H73 1 C7' CONECT H81 1 C8' CONECT H82 1 C8' CONECT H91 1 C9' CONECT H92 1 C9' CONECT H93 1 C9' END HET DXA 61 HETNAM DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 DXA OXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE FORMUL DXA C24 H30 O7 RESIDUE DXB 52 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1S H3 CONECT C4 4 C3 C4A H4A H4E CONECT C4A 3 C9A C4 C10 CONECT C10 3 C4A C5A H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CC7 C8 CONECT CC7 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 2 C9 HO9 CONECT CME 4 O1S HM11 HM12 HM13 CONECT C1S 4 C3 O1S C2S HS1 CONECT O1S 2 CME C1S CONECT C2S 3 C1S O2S C3S CONECT O2S 1 C2S CONECT C3S 4 C2S O3S C4S HS3 CONECT O3S 2 C3S HO3 CONECT C4S 4 C3S O4S C5S HS4 CONECT O4S 2 C4S HO4 CONECT C5S 4 C4S HM51 HM52 HM53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM71 1 CC7 CONECT HM72 1 CC7 CONECT HM73 1 CC7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HM11 1 CME CONECT HM12 1 CME CONECT HM13 1 CME CONECT HS1 1 C1S CONECT HS3 1 C3S CONECT HO3 1 O3S CONECT HS4 1 C4S CONECT HO4 1 O4S CONECT HM51 1 C5S CONECT HM52 1 C5S CONECT HM53 1 C5S END HET DXB 52 HETNAM DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 DXB OXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE FORMUL DXB C21 H24 O7 RESIDUE DXC 68 CONECT C1 4 C2 C6 O2 H1 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 C10 C18 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C1 C5 H62 H61 CONECT C7 4 C3 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C4 C9 C14 H10 CONECT C11 4 C9 C12 C15 H11 CONECT C12 4 C11 C13 C17 C20 CONECT C13 4 C12 C14 O1 H13 CONECT C14 4 C10 C13 H142 H141 CONECT C15 4 C11 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C12 C16 C19 H17 CONECT C18 4 C4 H183 H182 H181 CONECT C19 4 C17 C21 C24 H19 CONECT O1 2 C13 H1O1 CONECT O2 2 C1 H2 CONECT C20 4 C12 H203 H202 H201 CONECT C21 4 C19 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 3 C22 O3 O4 CONECT O3 1 C23 CONECT O4 2 C23 HO4 CONECT C24 4 C19 H243 H242 H241 CONECT H1 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H17 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H19 1 C19 CONECT H1O1 1 O1 CONECT H2 1 O2 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT HO4 1 O4 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 END HET DXC 68 HETSYN DXC DEOXYCHOLIC ACID HETNAM DXC (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID FORMUL DXC C24 H40 O4 RESIDUE DXD 26 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C1' 4 C6' O6' C2' H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT O6' 2 C1' H7' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 O6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET DXD 26 HETNAM DXD (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL FORMUL DXD C6 H13 O6 P1 RESIDUE DXE 16 CONECT C4 4 O2 H41 H42 H43 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET DXE 16 HETNAM DXE 1,2-DIMETHOXYETHANE FORMUL DXE C4 H10 O2 RESIDUE DXF 47 CONECT C 3 O CA H1 CONECT N 3 CA CAW H3 CONECT O 1 C CONECT CA 4 C N CB H5 CONECT CB 4 CA NAP SAT H6 CONECT CAA 4 OAQ H7 H8 H9 CONECT NAB 3 CAU H10 H11 CONECT OAD 1 CAU CONECT OAE 2 CAV H12 CONECT OAF 1 CAW CONECT OAG 1 CAV CONECT CAI 3 CAJ CAK H13 CONECT CAJ 3 CAI OAS H14 CONECT CAK 3 CAI CBA H15 CONECT CAL 4 OAR CAX H16 H2 CONECT CAM 4 SAT CAX H17 H18 CONECT NAN 2 OAQ CAY CONECT NAP 3 CB CAZ H4 CONECT OAQ 2 CAA NAN CONECT OAR 2 CAL CAU CONECT OAS 2 CAJ CBA CONECT SAT 2 CB CAM CONECT CAU 3 NAB OAD OAR CONECT CAV 3 OAE OAG CAZ CONECT CAW 3 N OAF CAY CONECT CAX 3 CAL CAM CAZ CONECT CAY 3 NAN CAW CBA CONECT CAZ 3 NAP CAV CAX CONECT CBA 3 CAK OAS CAY CONECT H1 1 C CONECT H3 1 N CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NAB CONECT H11 1 NAB CONECT H12 1 OAE CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAM CONECT H18 1 CAM CONECT H2 1 CAL CONECT H4 1 NAP END HET DXF 47 HETSYN DXF Cefuroxime, bound form HETNAM DXF (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan HETNAM 2 DXF -2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-di HETNAM 3 DXF hydro-2H-1,3-thiazine-4-carboxylic acid FORMUL DXF C16 H18 N4 O8 S1 RESIDUE DXG 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 2 C5 HO51 CONECT C5 4 C4 O5 C6 H51 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO51 1 O5 CONECT H51 1 C5 END HET DXG 21 HETNAM DXG 4-DEOXYGLUCARATE FORMUL DXG C6 H8 O7 2- RESIDUE DXI 66 CONECT O1 2 C20 C21 CONECT O2 2 C17 C23 CONECT O3 2 C21 C22 CONECT O4 2 C23 C30 CONECT O5 2 C25 C32 CONECT O6 2 C18 HO6 CONECT O7 2 C19 HO7 CONECT O8 2 C24 HO8 CONECT O9 2 C26 HO9 CONECT O10 2 C27 HO10 CONECT O11 2 C28 HO11 CONECT O12 2 C29 HO12 CONECT O13 2 C31 HO13 CONECT O14 2 C32 HO14 CONECT O15 2 C33 HO15 CONECT O16 2 C34 HO16 CONECT C17 4 O2 C18 C20 H17 CONECT C18 4 O6 C17 C19 H18 CONECT C19 4 O7 C18 C21 H19 CONECT C20 4 O1 C17 C31 H20 CONECT C21 4 O1 O3 C19 H21 CONECT C22 4 O3 C24 C25 H22 CONECT C23 4 O2 O4 C26 H23 CONECT C24 4 O8 C22 C29 H24 CONECT C25 4 O5 C22 C33 H25 CONECT C26 4 O9 C23 C27 H26 CONECT C27 4 O10 C26 C28 H27 CONECT C28 4 O11 C27 C30 H28 CONECT C29 4 O12 C24 C32 H29 CONECT C30 4 O4 C28 C34 H30 CONECT C31 4 O13 C20 H31 H31A CONECT C32 4 O5 O14 C29 H32 CONECT C33 4 O15 C25 H33 H33A CONECT C34 4 O16 C30 H34 H34A CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET DXI 66 HETNAM DXI beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1 HETNAM 2 DXI ->4)-alpha-D-glucopyranose FORMUL DXI C18 H32 O16 RESIDUE DXL 20 CONECT OAA 2 CAF HOAA CONECT OAB 2 CAG HOAB CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT OAE 1 CAF CONECT CAF 3 OAA OAE CAG CONECT CAG 4 OAB CAF CAH HAG CONECT CAH 4 CAG CAI OAL HAH CONECT CAI 4 OAC CAH CAJ HAI CONECT CAJ 3 OAD CAI OAK CONECT OAK 1 CAJ CONECT OAL 2 CAH HOAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAL 1 OAL END HET DXL 20 HETSYN DXL m-Xylarate HETNAM DXL D-xylaric acid FORMUL DXL C5 H8 O7 RESIDUE DXN 26 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C1' 4 C6' O6' C2' H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT O6' 2 C1' H7' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 O6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET DXN 26 HETNAM DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL FORMUL DXN C6 H13 O6 P1 RESIDUE DXP 24 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 O5 H51 H52 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O2P O1P O3P CONECT O2P 2 P HOP2 CONECT O1P 2 P HOP1 CONECT O3P 1 P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP1 1 O1P END HET DXP 24 HETNAM DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE FORMUL DXP C5 H11 O7 P1 RESIDUE DXQ 78 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NBI CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 CAG CONECT C6 3 N1 C5 NAV CONECT CAA 4 OAW HAA HAAA HAAB CONECT CAB 4 NBF HAB HABA HABB CONECT CAC 4 NBF HAC HACA HACB CONECT CAD 4 NBG HAD HADA HADB CONECT CAE 4 NBH HAE HAEA HAEB CONECT CAF 3 C4 CAZ HAF CONECT CAG 3 C5 CAY HAG CONECT CAH 4 CAJ CAM HAH HAHA CONECT CAI 4 CAN CAO HAI HAIA CONECT CAJ 4 CAH OAX HAJ HAJA CONECT CAK 4 CAP CBE HAK HAKA CONECT CAL 4 CAQ CBE HAL HALA CONECT CAM 4 CAH NBF HAM HAMA CONECT CAN 4 CAI NBG HAN HANA CONECT CAO 4 CAI NBI HAO HAOA CONECT CAP 4 CAK NBH HAP HAPA CONECT CAQ 4 CAL NBH HAQ HAQA CONECT CAR 4 CAS NBG HAR HARA CONECT CAS 4 CAR NBI HAS HASA CONECT NAV 3 C6 CBE HNAV CONECT OAW 2 CAA CAY CONECT OAX 2 CAJ CAZ CONECT CAY 3 CAG OAW CAZ CONECT CAZ 3 CAF OAX CAY CONECT CBE 4 CAK CAL NAV HBE CONECT NBF 3 CAB CAC CAM CONECT NBG 3 CAD CAN CAR CONECT NBH 3 CAE CAP CAQ CONECT NBI 3 C2 CAO CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAV 1 NAV CONECT HBE 1 CBE END HET DXQ 78 HETNAM DXQ 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4- HETNAM 2 DXQ diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-a HETNAM 3 DXQ mine FORMUL DXQ C26 H43 N7 O2 RESIDUE DXR 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 NAJ CONECT NAG 3 C4 HNAG HNAA CONECT CAH 3 C5 NAI CAO CONECT NAI 2 CAH NAJ CONECT NAJ 3 C6 NAI CAK CONECT CAK 4 NAJ CAL CAM CAN CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 4 CAK HAM HAMA HAMB CONECT CAN 4 CAK HAN HANA HANB CONECT CAO 4 CAH CAP HAO HAOA CONECT CAP 3 CAO CAQ CAU CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS BRAV CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAP CAT HAU CONECT BRAV 1 CAR CONECT H2 1 C2 CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET DXR 40 HETNAM DXR 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimi HETNAM 2 DXR din-4-amine FORMUL DXR C16 H18 Br1 N5 RESIDUE DXT 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT O21 1 C21 CONECT C21 3 C2 O21 N21 CONECT N21 3 C21 H211 H212 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C41 C42 CONECT C41 4 N4 H411 H412 H413 CONECT C42 4 N4 H421 H422 H423 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A O5 C5A H5 CONECT O5 2 C5 HO5 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A C61 C6A H6 CONECT C61 4 C6 H611 H612 H613 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 H12 CONECT C4B 4 C1 C4A C12 O13 CONECT O13 2 C4B H13 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H211 1 N21 CONECT H212 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H4A 1 C4A CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H5A 1 C5A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 END HET DXT 56 HETSYN DXT DOXYTETRACYCLINE, DOXYCYCLINE HETNAM DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A HETNAM 2 DXT -PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A- HETNAM 3 DXT OCTAHYDROTETRACENE-2-CARBOXAMIDE FORMUL DXT C22 H24 N2 O8 RESIDUE DXW 50 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H4 CONECT C07 4 C04 H5 H6 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C4' C2' H10 CONECT C4' 4 C3' C5' O09 H11 CONECT C5' 4 C4' N1' H12 H13 CONECT N1' 3 C5' C2' H14 CONECT C2' 4 C3' N1' H16 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C13 H22 CONECT C13 4 N12 C22 H24 H25 CONECT C22 3 C13 O21 C25 CONECT O21 2 C22 C23 CONECT C23 3 O21 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C22 C24 H28 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C4' CONECT H12 1 C5' CONECT H13 1 C5' CONECT H14 1 N1' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 N12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C25 END HET DXW 50 HETNAM DXW 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrol HETNAM 2 DXW idin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL DXW C18 H26 N4 O2 RESIDUE DXX 14 CONECT C1 3 O1 OXT CA CONECT O1 2 C1 H1 CONECT OXT 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT H1 1 O1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO2 1 O2 END HET DXX 14 HETNAM DXX METHYLMALONIC ACID FORMUL DXX C4 H6 O4 RESIDUE DXY 60 CONECT OE1 2 CD HOE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB H1G H2G CONECT CB 4 CG CA H1B H2B CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT N 3 CA CAY HN CONECT CAY 3 N OAF CBB CONECT OAF 1 CAY CONECT CBB 3 CAY CAK CAJ CONECT CAK 3 CBB CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CAJ 3 CBB CAL HAJ CONECT CAL 3 CAJ CBC HAL CONECT CBC 3 CAM CAL CBG CONECT CBG 4 CBC SAV CAQ HBG CONECT SAV 2 CBG CAA CONECT CAA 4 SAV H1AA H2AA H3AA CONECT CAQ 4 CBG CAN H1AQ H2AQ CONECT CAN 4 CAQ CAP H1AN H2AN CONECT CAP 4 CAN CBD H1AP H2AP CONECT CBD 3 CAP CBE CBA CONECT CBE 3 CBD OAG NAU CONECT OAG 1 CBE CONECT NAU 3 CBE CAZ HNAU CONECT CAZ 3 NAU NAB NAS CONECT NAB 3 CAZ H1AB H2AB CONECT NAS 2 CAZ CBA CONECT CBA 3 CBD NAS NAC CONECT NAC 3 CBA H1AC H2AC CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBG 1 CBG CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AQ 1 CAQ CONECT H2AQ 1 CAQ CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT HNAU 1 NAU CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT HOE1 1 OE1 CONECT HOXT 1 OXT END HET DXY 60 HETNAM DXY N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5 HETNAM 2 DXY -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami HETNAM 3 DXY c acid FORMUL DXY C21 H27 N5 O6 S1 RESIDUE DXZ 60 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD HOE2 CONECT CG 4 CD CB H1G H2G CONECT CB 4 CG CA H1B H2B CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT N 3 CA CAY HN CONECT CAY 3 N OAF CBB CONECT OAF 1 CAY CONECT CBB 3 CAY CAK CAJ CONECT CAK 3 CBB CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CAJ 3 CBB CAL HAJ CONECT CAL 3 CAJ CBC HAL CONECT CBC 3 CAM CAL CBG CONECT CBG 4 CBC SAV CAQ HBG CONECT SAV 2 CBG CAA CONECT CAA 4 SAV H1AA H2AA H3AA CONECT CAQ 4 CBG CAN H1AQ H2AQ CONECT CAN 4 CAQ CAP H1AN H2AN CONECT CAP 4 CAN CBD H1AP H2AP CONECT CBD 3 CAP CBE CBA CONECT CBE 3 CBD OAG NAU CONECT OAG 1 CBE CONECT NAU 3 CBE CAZ HNAU CONECT CAZ 3 NAU NAB NAS CONECT NAB 3 CAZ H1AB H2AB CONECT NAS 2 CAZ CBA CONECT CBA 3 CBD NAS NAC CONECT NAC 3 CBA H1AC H2AC CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBG 1 CBG CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AQ 1 CAQ CONECT H2AQ 1 CAQ CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT HNAU 1 NAU CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT HOE2 1 OE2 CONECT HOXT 1 OXT END HET DXZ 60 HETNAM DXZ N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5 HETNAM 2 DXZ -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami HETNAM 3 DXZ c acid FORMUL DXZ C21 H27 N5 O6 S1 RESIDUE DY6 51 CONECT N1 3 S2 C3 C4 CONECT S2 4 N1 C5 O6 O7 CONECT C3 4 N1 C8 H3 H3A CONECT C4 4 N1 C9 H4 H4A CONECT C5 3 S2 C10 C11 CONECT O6 1 S2 CONECT O7 1 S2 CONECT C8 3 C3 C12 C13 CONECT C9 4 C4 C12 H9 H9A CONECT C10 3 C5 C14 H10 CONECT C11 3 C5 C15 H11 CONECT C12 3 C8 C9 C16 CONECT C13 3 C8 C17 H13 CONECT C14 3 C10 C18 C19 CONECT C15 3 C11 C19 H15 CONECT C16 3 C12 C20 H16 CONECT C17 3 C13 C20 H17 CONECT C18 3 C14 N21 O22 CONECT C19 3 C14 C15 H19 CONECT C20 3 C16 C17 H20 CONECT N21 3 C18 C23 HN21 CONECT O22 1 C18 CONECT C23 3 N21 C24 C25 CONECT C24 3 C23 C26 C27 CONECT C25 3 C23 C28 H25 CONECT C26 3 C24 C29 H26 CONECT C27 3 C24 O30 O31 CONECT C28 3 C25 C29 H28 CONECT C29 3 C26 C28 H29 CONECT O30 2 C27 HO30 CONECT O31 1 C27 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO30 1 O30 END HET DY6 51 HETNAM DY6 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl] HETNAM 2 DY6 carbonyl}amino)benzoic acid FORMUL DY6 C23 H20 N2 O5 S1 RESIDUE DYB 26 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT OE3 2 BD CZ3 CONECT CZ3 4 CZ2 OE3 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 4 CZ1 CQ HH2 HH3 CONECT CQ 4 CH CI HQ2 HQ3 CONECT CI 4 CQ NK HI2 HI3 CONECT NK 4 CI HK1 HK2 HK3 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HI2 1 CI CONECT HI3 1 CI CONECT HK1 1 NK CONECT HK2 1 NK CONECT HK3 1 NK END HET DYB 26 HETNAM DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM FORMUL DYB C6 H15 B1 N1 O3 1+ RESIDUE DYG 39 CONECT N 3 CA1 HN1 HN2 CONECT OD2 2 CG1 HD2 CONECT OD1 1 CG1 CONECT CG1 3 OD2 OD1 CB1 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 H1 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HD2 1 OD2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN1 1 N CONECT HN2 1 N CONECT HB2 1 CB2 CONECT H1 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 END HET DYG 39 HETSYN DYG CHROMOPHORE (ASP-TYR-GLY) HETNAM DYG (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphe HETNAM 2 DYG nyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid FORMUL DYG C15 H15 N3 O6 RESIDUE DYH 41 CONECT CAA 4 NH HAA HAAA HAAB CONECT NH 3 CAA CAH HNH CONECT CAH 4 NH CAG CAI HAH CONECT CAG 4 CAH OAC CAP HAG CONECT OAC 2 CAG HOAC CONECT CAP 4 CAG OAQ HAP HAPA CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS CAI HAR CONECT CAS 4 CAR CAK HAS HASA CONECT CAI 4 CAH CAR OAJ HAI CONECT OAJ 2 CAI CAK CONECT CAK 4 CAS OAJ CAE CB CONECT CAE 3 CAK OAB OAF CONECT OAB 2 CAE HOAB CONECT OAF 1 CAE CONECT CB 4 CAK CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN HNA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNH 1 NH CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HOAC 1 OAC CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAI 1 CAI CONECT HOAB 1 OAB CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HNA 1 N END HET DYH 41 HETNAM DYH (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hy HETNAM 2 DYH droxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-ca HETNAM 3 DYH rboxylic acid FORMUL DYH C12 H20 N2 O7 RESIDUE DYM 37 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 O7 H6 CONECT C7 4 C8 O7 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C6 C7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H1A 1 O1A CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET DYM 37 HETSYN DYM 2,3-DIHYDROXYPROPYL ETHER MIMETIC HETNAM DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDR HETNAM 2 DYM OXY-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DYM C11 H17 N1 O8 RESIDUE DYN 107 CONECT PV 4 O1V O2V O3E O5C CONECT PY 4 O1Y O2Y O3C O5D CONECT PZ 4 O1Z O2Z O3D O5B CONECT C1A 4 C2A O3E H1A H1AA CONECT N1C 3 C2C C6C C7C CONECT C1D 4 C2D O4D N9N H1D CONECT N1I 2 C2I C6I CONECT N1N 3 C2N C6N HN1N CONECT O1V 1 PV CONECT O1Y 2 PY HO1Y CONECT O1Z 1 PZ CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C3B O60 H2B H2BA CONECT C2C 4 N1C C3C H2C H2CA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D C6D CONECT C2I 3 N1I N3I H2I CONECT C2N 3 N1N N2N N3N CONECT N2N 3 C2N HN2N HN2A CONECT O2V 2 PV HO2V CONECT O2Y 1 PY CONECT O2Z 2 PZ HO2Z CONECT C3A 4 C2A O59 H3A H3AA CONECT C3B 4 C2B C4B H3B H3BA CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 PY C3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 PZ C3D CONECT O3E 2 PV C1A CONECT N3I 2 C2I C4I CONECT N3N 2 C2N C4N CONECT C4B 4 C3B C5B H4B H4BA CONECT C4C 4 C3C C5C C7C H4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4I 3 N3I C5I C9I CONECT C4N 3 N3N C5N N9N CONECT O59 2 C3A HO59 CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PZ C5B CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PV C5C CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PY C5D CONECT C5I 3 C4I C6I N7I CONECT C5N 3 C4N C6N N7N CONECT O60 2 C2B HO60 CONECT C6C 4 N1C C9I H6C H6CA CONECT C6D 4 O2D H6D H6DA H6DB CONECT C6I 3 N1I C5I N6I CONECT N6I 3 C6I HN6I HN6A CONECT C6N 3 N1N C5N O6N CONECT O6N 1 C6N CONECT C7C 4 N1C C4C H7C H7CA CONECT N7I 3 C5I C8I HN7I CONECT N7N 2 C5N C8N CONECT C8I 3 N7I C9I H8I CONECT C8N 3 N7N N9N H8N CONECT C9I 3 C4I C6C C8I CONECT N9N 3 C1D C4N C8N CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1D 1 C1D CONECT HN1N 1 N1N xxCONECT HO1Y 1 O1Y CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2I 1 C2I CONECT HN2N 1 N2N CONECT HN2A 1 N2N xxCONECT HO2V 1 O2V xxCONECT HO2Z 1 O2Z CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT HO59 1 O59 CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HO60 1 O60 CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6DB 1 C6D CONECT HN6I 1 N6I CONECT HN6A 1 N6I CONECT H7C 1 C7C CONECT H7CA 1 C7C CONECT H8I 1 C8I CONECT H8N 1 C8N CONECT HN7I 1 N7I END HET DYN 107 HETNAM DYN 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimi HETNAM 2 DYN din-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phos HETNAM 3 DYN phoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphor HETNAM 4 DYN yl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O- HETNAM 5 DYN methylguanosine FORMUL DYN C30 H47 N10 O17 P3 RESIDUE DYP 59 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 3 CAX OBF CAV CONECT OBF 1 CAW CONECT CAV 4 CAW CAU CAI HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU NAG HAT1 HAT2 CONECT CAI 4 CAV CAH HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAT CAH CAF CONECT CAF 4 NAG CAE HAF1 HAF2 CONECT CAE 3 CAF CAS CAD CONECT CAS 3 CAE CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAQ HAC CONECT CAQ 3 CAR CAC N10 CONECT N10 3 CAQ C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 C7 N5 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C6 C4A CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DYP 59 HETNAM DYP 1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL HETNAM 2 DYP )PIPERIDIN-4-YL]PROPAN-1-ONE FORMUL DYP C22 H28 N8 O1 RESIDUE DYS 34 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CXP CONECT CXP 3 SG CXH CXQ CONECT CXH 3 CXP CXN HXH CONECT CXQ 3 CXP OXF CXO CONECT OXF 2 CXQ HOXF CONECT CXO 3 CXQ OXE CXG CONECT OXE 2 CXO HOXE CONECT CXG 3 CXO CXN HXG CONECT CXN 3 CXH CXG CXJ CONECT CXJ 4 CXN CXI HXJ1 HXJ2 CONECT CXI 4 CXJ NXA HXI1 HXI2 CONECT NXA 3 CXI HXA1 HXA2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXH 1 CXH CONECT HOXF 1 OXF CONECT HOXE 1 OXE CONECT HXG 1 CXG CONECT HXJ1 1 CXJ CONECT HXJ2 1 CXJ CONECT HXI1 1 CXI CONECT HXI2 1 CXI CONECT HXA1 1 NXA CONECT HXA2 1 NXA END HET DYS 34 HETNAM DYS S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine FORMUL DYS C11 H16 N2 O4 S1 RESIDUE DYY 48 CONECT CAY 3 CAZ CAX HAY CONECT CAZ 3 CAY OBA CAM CONECT OBA 2 CAZ CBB CONECT CBB 4 OBA CAO HBB HBBA CONECT CAO 4 CBB OAN HAO HAOA CONECT OAN 2 CAO CAM CONECT CAM 3 CAZ OAN CAL CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAX HAK CONECT CAX 3 CAY CAK SAW CONECT SAW 4 CAX OBD OAJ NAV CONECT OBD 1 SAW CONECT OAJ 1 SAW CONECT NAV 3 SAW CAU CAI CONECT CAU 4 NAV CAT HAU HAUA CONECT CAT 4 CAU NAG HAT HATA CONECT CAI 4 NAV CAH HAI HAIA CONECT CAH 4 CAI NAG HAH HAHA CONECT NAG 3 CAT CAH SAF CONECT SAF 4 NAG OAS OAB CAE CONECT OAS 1 SAF CONECT OAB 1 SAF CONECT CAE 3 SAF CAD CAR CONECT CAD 3 CAE FAA CAC CONECT FAA 1 CAD CONECT CAC 3 CAD CAP HAC CONECT CAP 3 CAC CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAE CAQ FBC CONECT FBC 1 CAR CONECT HAY 1 CAY CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAC 1 CAC CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET DYY 48 HETNAM DYY 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-ben HETNAM 2 DYY zodioxin-6-ylsulfonyl)piperazine FORMUL DYY C18 H18 F2 N2 O6 S2 RESIDUE DZ1 33 CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAN 3 CAA CAH CAT CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAO HAI CONECT CAO 3 CAI CAB CAT CONECT CAB 4 CAO HAB HABA HABB CONECT CAT 3 CAN CAO CAM CONECT CAM 3 CAT OAC NAL CONECT OAC 1 CAM CONECT NAL 3 CAM CAR HNAL CONECT CAR 3 NAL CAJ CAK CONECT CAJ 3 CAR CAP HAJ CONECT CAP 3 CAJ BRAE CAS CONECT BRAE 1 CAP CONECT CAS 3 CAP OAD CAQ CONECT OAD 2 CAS HOAD CONECT CAQ 3 CAS BRAF CAK CONECT BRAF 1 CAQ CONECT CAK 3 CAR CAQ HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAL 1 NAL CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAK 1 CAK END HET DZ1 33 HETNAM DZ1 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide FORMUL DZ1 C15 H13 Br2 N1 O2 RESIDUE DZ2 27 CONECT CAJ 3 CAQ CAS HAJ CONECT CAQ 3 CAJ BRAE CAP CONECT BRAE 1 CAQ CONECT CAP 3 CAQ OAB CAR CONECT OAB 2 CAP HOAB CONECT CAR 3 CAP BRAF CAK CONECT BRAF 1 CAR CONECT CAK 3 CAR CAS HAK CONECT CAS 3 CAJ CAK NAL CONECT NAL 3 CAS CAM HNAL CONECT CAM 3 NAL OAA CAT CONECT OAA 1 CAM CONECT CAT 3 CAM CAI CAO CONECT CAI 3 CAT CAN HAI CONECT CAN 3 CAI CLAC CAG CONECT CLAC 1 CAN CONECT CAG 3 CAN CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAT CAH CLAD CONECT CLAD 1 CAO CONECT HAJ 1 CAJ CONECT HOAB 1 OAB CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH END HET DZ2 27 HETNAM DZ2 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide FORMUL DZ2 C13 H7 Br2 Cl2 N1 O2 RESIDUE DZ3 34 CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAN 3 CAA CAJ CAS CONECT CAJ 3 CAN CAU HAJ CONECT CAS 3 CAN OAD CAO CONECT OAD 2 CAS HOAD CONECT CAO 3 CAS CAB CAK CONECT CAB 4 CAO HAB HABA HABB CONECT CAK 3 CAO CAU HAK CONECT CAU 3 CAJ CAK CAM CONECT CAM 3 CAU OAC NAL CONECT OAC 1 CAM CONECT NAL 3 CAM CAR HNAL CONECT CAR 3 NAL CAH CAI CONECT CAH 3 CAR CAP HAH CONECT CAP 3 CAH BRAF CAT CONECT BRAF 1 CAP CONECT CAT 3 CAP OAE CAQ CONECT OAE 2 CAT HOAE CONECT CAQ 3 CAT BRAG CAI CONECT BRAG 1 CAQ CONECT CAI 3 CAR CAQ HAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAH 1 CAH CONECT HOAE 1 OAE CONECT HAI 1 CAI END HET DZ3 34 HETNAM DZ3 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylb HETNAM 2 DZ3 enzamide FORMUL DZ3 C15 H13 Br2 N1 O3 RESIDUE DZ4 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A N3A O5' CONECT PB 4 O1B O2B N3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 1 PG CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 3 PA PB HN3A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3A 1 N3A xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET DZ4 47 HETNAM DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 DZ4 osphoryl]amino}phosphoryl]adenosine FORMUL DZ4 C10 H17 N6 O11 P3 RESIDUE DZ8 51 CONECT C96 4 C94 H961 H962 H963 CONECT C94 4 C96 C95 N94 H94 CONECT C95 4 C94 H951 H952 H953 CONECT N94 3 C94 C93 HN94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F2 N1 CONECT F2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C81 CONECT C81 4 C8 C1' H811 H812 CONECT C1' 3 C81 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C7' CONECT C7' 4 O3' O1' H7'1 H7'2 CONECT O1' 2 C7' C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' I CONECT I 1 C2' CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H94 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT HN94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H3' 1 C3' END HET DZ8 51 HETNAM DZ8 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-( HETNAM 2 DZ8 ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE FORMUL DZ8 C19 H22 F1 I1 N6 O2 RESIDUE DZ9 37 CONECT CAL 3 CAR CAS HAL CONECT CAR 3 CAL FAC CAG CONECT FAC 1 CAR CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAH HAE CONECT CAH 3 CAE CAS HAH CONECT CAS 3 CAL CAH NAN CONECT NAN 3 CAS CAQ HNAN CONECT CAQ 3 NAN OAB CAW CONECT OAB 1 CAQ CONECT CAW 3 CAQ CAT SAP CONECT CAT 3 CAW NAA CAX CONECT NAA 3 CAT HNAA HNAB CONECT SAP 2 CAW CAY CONECT CAY 3 SAP NAM CAX CONECT NAM 2 CAY CAU CONECT CAX 3 CAT CAY CAK CONECT CAK 3 CAX CAJ HAK CONECT CAJ 3 CAK CAU HAJ CONECT CAU 3 NAM CAJ CAV CONECT CAV 3 CAU CAI SAO CONECT CAI 3 CAV CAD HAI CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD SAO HAF CONECT SAO 2 CAV CAF CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HNAN 1 NAN CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAF 1 CAF END HET DZ9 37 HETNAM DZ9 3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b] HETNAM 2 DZ9 pyridine-2-carboxamide FORMUL DZ9 C18 H12 F1 N3 O1 S2 RESIDUE DZA 23 CONECT O10 2 C09 H10 CONECT C09 3 O10 O11 C08 CONECT O11 1 C09 CONECT C08 4 C09 C07 H081 H082 CONECT C07 4 C08 C02 H071 H072 CONECT C02 3 C07 O01 N03 CONECT O01 1 C02 CONECT N03 3 C02 N04 H03 CONECT N04 3 N03 C06 C05 CONECT C06 4 N04 H061 H062 H063 CONECT C05 4 N04 H051 H052 H053 CONECT H10 1 O10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H03 1 N03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H053 1 C05 END HET DZA 23 HETNAM DZA DAMINOZIDE FORMUL DZA C6 H12 N2 O3 RESIDUE DZD 77 CONECT O68 1 C66 CONECT C66 3 O68 N67 C64 CONECT N67 3 C66 HN67 HN6A CONECT C64 3 C66 C63 C65 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C65 3 C64 C60 H65 CONECT C60 3 C61 C65 C59 CONECT C59 4 C60 N47 H59 H59A CONECT N47 3 C59 C48 C46 CONECT C48 4 N47 C49 H48 H48A CONECT C49 4 C48 O50 C45 H49 CONECT O50 2 C49 HO50 CONECT C46 4 N47 C45 H46 H46A CONECT C45 4 C49 C46 C38 H45 CONECT C38 4 C45 O35 H38 H38A CONECT O35 2 C38 P34 CONECT P34 4 O35 O36 O37 C31 CONECT O36 1 P34 CONECT O37 2 P34 HO37 CONECT C31 4 P34 P30 H31 H31A CONECT P30 4 C31 O32 O33 O29 CONECT O32 2 P30 HO32 CONECT O33 1 P30 CONECT O29 2 P30 C20 CONECT C20 4 O29 C17 H20 H20A CONECT C17 4 C20 C18 O16 H17 CONECT C18 4 C17 O21 C19 H18 CONECT O21 2 C18 HO21 CONECT C19 4 C18 O20 C15 H19 CONECT O20 2 C19 HO20 CONECT C15 4 C19 O16 N9 H15 CONECT O16 2 C17 C15 CONECT N9 3 C15 C3 C8 CONECT C3 3 N9 C2 N4 CONECT C2 3 C3 N7 C1 CONECT N7 2 C2 C8 CONECT C8 3 N9 N7 H8 CONECT C1 3 C2 N10 N6 CONECT N10 3 C1 HN10 HN1A CONECT N6 2 C1 C5 CONECT C5 3 N6 N4 H5 CONECT N4 2 C3 C5 CONECT HN67 1 N67 CONECT HN6A 1 N67 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H65 1 C65 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT HO50 1 O50 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H38 1 C38 CONECT H38A 1 C38 xxCONECT HO37 1 O37 CONECT H31 1 C31 CONECT H31A 1 C31 xxCONECT HO32 1 O32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO21 1 O21 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H15 1 C15 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H5 1 C5 END HET DZD 77 HETNAM DZD 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydro HETNAM 2 DZD xypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(h HETNAM 3 DZD ydroxy)phosphoryl]adenosine FORMUL DZD C24 H33 N7 O11 P2 RESIDUE DZE 36 CONECT C15 4 C14 H15 H15A H15B CONECT C14 4 C15 C16 C17 O13 CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT O13 2 C14 C11 CONECT C11 3 O13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C4 HN10 CONECT C4 4 N10 C2 C5 H4 CONECT C2 3 C4 C1 O3 CONECT C1 4 C2 H1 H1A H1B CONECT O3 1 C2 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O8 O7 CONECT O8 2 C6 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O7 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN10 1 N10 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET DZE 36 HETNAM DZE methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentano HETNAM 2 DZE ate FORMUL DZE C11 H19 N1 O5 RESIDUE DZF 52 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DZF 52 HETNAM DZF 5-DEAZAFOLIC ACID FORMUL DZF C20 H20 N6 O6 RESIDUE DZG 52 CONECT CAA 4 OAS HAA HAAA HAAB CONECT OAS 2 CAA CAV CONECT CAV 3 OAS CAG CAF CONECT CAG 3 CAV CAI HAG CONECT CAI 3 CAG CAW HAI CONECT CAF 3 CAV CAH HAF CONECT CAH 3 CAF CAW HAH CONECT CAW 3 CAI CAH SBC CONECT SBC 4 CAW OAB OAC NBA CONECT OAB 1 SBC CONECT OAC 1 SBC CONECT NBA 3 SBC CAP CAO CONECT CAP 4 NBA CAR HAP HAPA CONECT CAR 4 CAP NBB HAR HARA CONECT CAO 4 NBA CAQ HAO HAOA CONECT CAQ 4 CAO NBB HAQ HAQA CONECT NBB 3 CAR CAQ SBD CONECT SBD 4 NBB OAD OAE CAX CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAX 3 SBD CAL CAJ CONECT CAL 3 CAX CAZ HAL CONECT CAZ 3 CAL OAU CAY CONECT OAU 2 CAZ CAN CONECT CAN 4 OAU CAM HAN HANA CONECT CAM 4 CAN OAT HAM HAMA CONECT OAT 2 CAM CAY CONECT CAY 3 CAZ OAT CAK CONECT CAK 3 CAY CAJ HAK CONECT CAJ 3 CAX CAK HAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET DZG 52 HETNAM DZG 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-meth HETNAM 2 DZG oxyphenyl)sulfonyl]piperazine FORMUL DZG C19 H22 N2 O7 S2 RESIDUE DZM 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C3M CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP1 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3M 4 C3 H3M H3MA H3MB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP3 1 OP3 END HET DZM 40 HETSYN DZM 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETSYN 2 DZM -7-methyl-1H-imidazo[4,5-c]pyridin-4-amine HETNAM DZM 3-deaza-3-methyladenine FORMUL DZM C12 H17 N4 O6 P1 RESIDUE DZN 50 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C18 CONECT C18 3 O1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 O24 CONECT C23 3 C18 C22 H23 CONECT O24 2 C22 C25 CONECT C25 3 O24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C21 C26 O35 CONECT O35 1 C27 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 O34 C32 CONECT O34 2 C31 H34 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 O34 CONECT H32 1 C32 CONECT H33 1 C33 END HET DZN 50 HETSYN DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE HETNAM DZN DAIDZIN FORMUL DZN C21 H20 O9 RESIDUE DZO 38 CONECT C4 3 C2 N3 H4 CONECT C3 3 N4 C5 N1 CONECT C2 3 C4 C1 C6 CONECT C1 3 C2 N1 N2 CONECT C10 3 C12 C9 H10 CONECT C12 3 C10 CL1 C17 CONECT CL1 1 C12 CONECT C17 3 C12 C15 H17 CONECT C15 3 C17 C16 H15 CONECT C16 3 C15 C9 H16 CONECT C9 3 C10 C16 N4 CONECT N4 3 C3 C9 HN4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N2 H7 CONECT N1 2 C3 C1 CONECT N2 3 C1 C7 N3 CONECT N3 2 C4 N2 CONECT C6 3 C2 C8 C13 CONECT C8 3 C6 C11 H8 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C18 H14 CONECT C18 3 C14 C11 H18 CONECT C11 3 C8 C18 N5 CONECT N5 3 C11 HN5 HN5A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET DZO 38 HETNAM DZO 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyri HETNAM 2 DZO midin-5-amine FORMUL DZO C18 H14 Cl1 N5 RESIDUE DZP 33 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C12 C13 N15 CONECT C6 3 C7 C13 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 CL CONECT C11 3 C1 C12 H11 CONECT C12 3 C4 C5 C11 CONECT C13 3 C5 C6 C14 CONECT C14 3 C9 C13 H14 CONECT N15 2 C5 C17 CONECT C17 4 N15 C18 H171 H172 CONECT C18 3 C17 N2 O1 CONECT C20 4 N2 H201 H202 H203 CONECT N2 3 C6 C18 C20 CONECT O1 1 C18 CONECT CL 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET DZP 33 HETNAM DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZ HETNAM 2 DZP EPIN-2-ONE FORMUL DZP C16 H13 Cl1 N2 O1 RESIDUE DZY 20 CONECT O11 2 C8 H1 CONECT C8 3 O11 O10 C4 CONECT O10 1 C8 CONECT C4 4 C8 C1 H2 H3 CONECT C1 3 C4 C3 N2 CONECT C3 3 C1 C7 S6 CONECT C7 4 C3 H4 H5 H6 CONECT S6 2 C3 C5 CONECT C5 3 S6 N2 C9 CONECT N2 2 C1 C5 CONECT C9 4 C5 H7 H8 H9 CONECT H1 1 O11 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 END HET DZY 20 HETNAM DZY (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid FORMUL DZY C7 H9 N1 O2 S1 RESIDUE DZZ 14 CONECT O4 2 P1 HO4 CONECT P1 4 O4 S1 O2 O1 CONECT S1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 H11 H12 H13 CONECT O1 2 P1 C2 CONECT C2 4 O1 H21 H22 H23 xxCONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DZZ 14 HETSYN DZZ DIMETHYL THIOPHOSPHATE HETNAM DZZ O,O-DIMETHYL HYDROGEN THIOPHOSPHATE FORMUL DZZ C2 H7 O3 P1 S1 RESIDUE E 73 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C10 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 C2A C12 H1 CONECT C2A 3 C1 C3 H2A CONECT C3 3 C2A C3A H3 CONECT C3A 3 C3 C4A C13 CONECT C4A 3 C3A C5B H4A CONECT C5B 3 C4A C5M H5B CONECT C5M 3 C5B C6B C14 CONECT C6B 3 C5M C6A H6B CONECT C6A 3 C6B C7 C15 CONECT C7 4 C6A O7 C8A H7 CONECT O7 2 C7 HO7 CONECT C8A 4 C7 O8 C9 H8A CONECT O8 2 C8A HO8 CONECT C9 4 C8A O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 N6 C9 C15 H10 CONECT C11 3 C16 C17 H11 CONECT C12 3 C1 C13 C17 CONECT C13 3 C3A C12 C14 CONECT C14 3 C5M C13 C16 CONECT C15 3 C6A C10 C16 CONECT C16 3 C11 C14 C15 CONECT C17 3 C11 C12 H17 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H4A 1 C4A CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8A 1 C8A CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 END HET E 73 HETNAM E N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA H HETNAM 2 E YDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHO HETNAM 3 E SPHATE FORMUL E C30 H28 N5 O9 P1 RESIDUE E02 35 CONECT N1 3 C2 C5 C10 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N1 C11 H10 H10A CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C15 O20 O22 N23 CONECT O20 1 S19 CONECT CL21 1 C16 CONECT O22 1 S19 CONECT N23 3 S19 HN23 HN2A CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET E02 35 HETNAM E02 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonami HETNAM 2 E02 de FORMUL E02 C15 H12 Cl1 N3 O3 S1 RESIDUE E04 62 CONECT O26 1 C20 CONECT C20 3 O26 C21 O19 CONECT C21 4 C20 C25 C24 C22 CONECT C25 4 C21 H251 H252 H253 CONECT C24 4 C21 H241 H242 H243 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C17 H231 H232 CONECT C17 4 C23 O19 C13 C16 CONECT O19 2 C20 C17 CONECT C13 4 C17 C18 C14 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C17 C15 H161 H162 CONECT C8 4 C14 C9 C7 H8 CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C27 C4 CONECT C27 3 C3 O29 N28 CONECT O29 1 C27 CONECT N28 3 C27 H281 H282 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C8 C6 H71 H72 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET E04 62 HETNAM E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5' HETNAM 2 E04 -DIMETHYL-6'OXO)TETRAHYDROPYRAN FORMUL E04 C25 H33 N1 O3 RESIDUE E06 28 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B C16 H3 CONECT B 4 C3 O2 O1 OXO CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C16 4 C3 H161 H162 H163 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 F15 C13 CONECT F15 1 C14 CONECT C8 3 C7 F9 C11 CONECT F9 1 C8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OXO 2 B HXO CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 O2 CONECT H1 1 O1 CONECT HXO 1 OXO CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET E06 28 HETNAM E06 [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy HETNAM 2 E06 droxy-boron FORMUL E06 C9 H11 B1 F2 N1 O4 1- RESIDUE E07 41 CONECT O2 2 B H2 CONECT B 4 O2 O1 C3 OXT CONECT O1 2 B H1 CONECT C3 4 B C16 N4 H3 CONECT C16 4 C3 H161 H162 H163 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 C9 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C21 C17 CONECT C21 3 C10 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C10 C18 H17 CONECT OXT 2 B HXT CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 C3 CONECT HXT 1 OXT CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H4 1 N4 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET E07 41 HETNAM E07 TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMI HETNAM 2 E07 NO]ETHYL]BORON FORMUL E07 C16 H19 B1 N1 O4 1- RESIDUE E08 37 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B C16 H3 CONECT B 4 C3 O2 O1 OXT CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C16 4 C3 H161 H162 H163 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 C13 H14 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C18 C17 H9 CONECT C18 4 C9 H181 H182 H183 CONECT C17 4 C9 H171 H172 H173 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OXT 2 B HXT CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 O2 CONECT H1 1 O1 CONECT HXT 1 OXT CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 END HET E08 37 HETNAM E08 TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO] HETNAM 2 E08 ETHYL]BORON FORMUL E08 C12 H19 B1 N1 O4 1- RESIDUE E09 39 CONECT C1 3 C2 C5 N1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C6 N19 CONECT C5 3 C1 C6 H51 CONECT C6 3 C4 C5 O9 CONECT O8 1 C2 CONECT O9 1 C6 CONECT N1 3 C1 C11 C12 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N1 C11 H121 H122 CONECT C17 3 C3 C18 C20 CONECT C18 3 C17 N19 C25 CONECT N19 3 C4 C18 C31 CONECT C20 4 C17 O21 H201 H202 CONECT O21 2 C20 H21 CONECT C25 4 C18 C26 H251 H252 CONECT C26 4 C25 C7 H261 H262 CONECT C7 4 C26 O1 H71 H72 CONECT C31 4 N19 H311 H312 H313 CONECT O1 2 C7 HO1 CONECT H51 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HO1 1 O1 END HET E09 39 HETNAM E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-D HETNAM 2 E09 IONE]-PROPANOL FORMUL E09 C15 H18 N2 O4 RESIDUE E10 76 CONECT C1 3 N2 C6 O7 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 1 C1 CONECT C9 4 C3 C14 H9C1 H9C2 CONECT C10 4 C4 C13 N17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N17 3 C10 C24 H17 CONECT C24 4 N17 C63 H241 H242 CONECT C29 3 N30 C34 O35 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT O35 1 C29 CONECT C36 4 C31 C39 H361 H362 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C36 C38 H391 H392 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C70 H411 H412 CONECT C63 4 C24 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C41 C69 H701 H702 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 N17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET E10 76 HETNAM E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q HETNAM 2 E10 UINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE FORMUL E10 C28 H42 N4 O2 RESIDUE E11 73 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAC CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAM CONECT CAC 3 C4 CAD HAC CONECT CAD 3 CAC CAE OAL CONECT CAE 3 CAD CAF OAK CONECT CAF 3 C5 CAE HAF CONECT OAK 2 CAE CBJ CONECT OAL 2 CAD CBI CONECT NAM 3 C6 CAV HNAM CONECT NAN 3 C2 CAO HNAN CONECT CAO 4 NAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CAU CONECT CAS 4 NAR HAS HASA HASB CONECT CAU 4 NAR HAU HAUA HAUB CONECT CAV 4 NAM CAW CBA HAV CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAX CAZ CBB CONECT CAZ 4 NAY CBA HAZ HAZA CONECT CBA 4 CAV CAZ HBA HBAA CONECT CBB 4 NAY CBC HBB HBBA CONECT CBC 3 CBB CBD CBH CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBC CBG HBH CONECT CBI 4 OAL HBI HBIA HBIB CONECT CBJ 4 OAK HBJ HBJA HBJB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HNAM 1 NAM CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBJB 1 CBJ END HET E11 73 HETNAM E11 N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)pr HETNAM 2 E11 opyl]-6,7-dimethoxyquinazoline-2,4-diamine FORMUL E11 C27 H38 N6 O2 RESIDUE E12 82 CONECT C1 3 N2 O7 C6 CONECT N2 3 C1 C3 H2 CONECT O7 1 C1 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 H5 CONECT C14 4 C9 C13 H141 H142 CONECT N17 3 C24 C10 H17 CONECT C24 4 N17 C63 H241 H242 CONECT C6 3 C1 C5 H6 CONECT C9 4 C14 C3 H9C1 H9C2 CONECT C10 4 C4 N17 C13 H10 CONECT C13 4 C14 C10 H131 H132 CONECT C63 4 C24 C64 H631 H632 CONECT C29 3 N30 C34 O35 CONECT C3 3 N2 C4 C9 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT O35 1 C29 CONECT C36 4 C31 C39 H361 H362 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C36 C38 H391 H392 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C72 H411 H412 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 C71 H701 H702 CONECT C71 4 C70 C72 H711 H712 CONECT C72 4 C41 C71 H721 H722 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 N17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 END HET E12 82 HETNAM E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q HETNAM 2 E12 UINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE FORMUL E12 C30 H46 N4 O2 RESIDUE E13 103 CONECT CB1 3 OA1 OA2 NAJ CONECT OA1 1 CB1 CONECT OA2 2 CB1 CB2 CONECT CB2 4 OA2 HB2 HB2A HB2B CONECT CBF 3 OAK CBM N CONECT NAJ 3 CB1 CBM HNAJ CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS HBL HBLA CONECT CBS 4 CBL CAB CAC CAD CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAD 4 CBS HAD HADA HADB CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HNAJ 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET E13 103 HETSYN E13 KNI-10562 HETNAM E13 N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5, HETNAM 2 E13 5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phen HETNAM 3 E13 ylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-p HETNAM 4 E13 henylacetyl}-3-methyl-L-valinamide FORMUL E13 C37 H53 N5 O7 S1 RESIDUE E14 94 CONECT CBF 3 OAK CBM N CONECT NAJ 3 CBM HNAJ HNAA CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT CAB 4 CBS HAB HABA HABB CONECT CBS 4 CAB CAC CBL HBS CONECT CAC 4 CBS HAC HACA HACB CONECT CBL 4 CBS NBB HBL HBLA CONECT NBB 3 CBH CBL HNBB CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HBS 1 CBS CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBB 1 NBB END HET E14 94 HETSYN E14 KNI-10673 HETNAM E14 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth HETNAM 2 E14 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p HETNAM 3 E14 henyl-butanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thi HETNAM 4 E14 azolidine-4-carboxamide FORMUL E14 C34 H49 N5 O5 S1 RESIDUE E15 97 CONECT CBF 3 OAK CBM N CONECT NAJ 3 CBM HNAJ HNAA CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS CAA HBL CONECT CBS 4 CBL CAB CAC HBS CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAA 4 CBL HAA HAAA HAAB CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HBS 1 CBS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET E15 97 HETSYN E15 KNI-10681 HETNAM E15 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth HETNAM 2 E15 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p HETNAM 3 E15 henyl-butanoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl HETNAM 4 E15 ]-1,3-thiazolidine-4-carboxamide FORMUL E15 C35 H51 N5 O5 S1 RESIDUE E16 100 CONECT CBF 3 OAK CBM N CONECT NAJ 3 CBM HNAJ HNAA CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS CAA HBL CONECT CBS 4 CBL CAB CAC CAD CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAD 4 CBS HAD HADA HADB CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET E16 100 HETSYN E16 KNI-10683 HETNAM E16 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth HETNAM 2 E16 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p HETNAM 3 E16 henyl-butanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dim HETNAM 4 E16 ethyl-1,3-thiazolidine-4-carboxamide FORMUL E16 C36 H53 N5 O5 S1 RESIDUE E17 118 CONECT CB1 3 OA1 CB0 NAJ CONECT OA1 1 CB1 CONECT CB0 4 CB1 NB1 HB0 HB0A CONECT NB1 3 CB0 CA2 CA6 CONECT OA4 2 CA3 CA5 CONECT CA2 4 NB1 CA3 HA2 HA2A CONECT CA6 4 NB1 CA5 HA6 HA6A CONECT CA3 4 OA4 CA2 HA3 HA3A CONECT CA5 4 OA4 CA6 HA5 HA5A CONECT CBF 3 OAK CBM N CONECT NAJ 3 CB1 CBM HNAJ CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS CAA HBL CONECT CBS 4 CBL CAB CAC CAD CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAD 4 CBS HAD HADA HADB CONECT HB0 1 CB0 CONECT HB0A 1 CB0 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA6 1 CA6 CONECT HA6A 1 CA6 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HNAJ 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET E17 118 HETSYN E17 KNI-10729 HETNAM E17 N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2 HETNAM 2 E17 -trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hyd HETNAM 3 E17 roxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-y HETNAM 4 E17 lacetyl)amino]-2-phenylacetyl}-L-valinamide FORMUL E17 C42 H62 N6 O7 S1 RESIDUE E18 38 CONECT O20 1 S19 CONECT S19 4 O20 O21 O22 O18 CONECT O21 2 S19 H21 CONECT O22 1 S19 CONECT O18 2 S19 N17 CONECT N17 2 O18 C13 CONECT C13 3 N17 S1 CB CONECT S1 2 C13 C1 CONECT C1 4 S1 C2 H11C H12C CONECT C2 4 C1 N18 H21C H22C CONECT N18 3 C2 C20 C19 CONECT C20 4 N18 H201 H202 H203 CONECT C19 4 N18 H191 H192 H193 CONECT CB 4 C13 CG HB1C HB2C CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT H21 1 O21 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 END HET E18 38 HETNAM E18 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANI HETNAM 2 E18 MIDOTHIOATE FORMUL E18 C12 H18 N2 O4 S2 RESIDUE E1B 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAV CONECT C5 3 C4 C6 CAY CONECT C6 3 N1 C5 H6 CONECT CAA 2 CAD HAA CONECT OAB 2 CAR HOAB CONECT OAC 1 CAR CONECT CAD 2 CAA CAS CONECT CAE 3 CAG CAH HAE CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAE CAT HAH CONECT CAI 3 CAJ CAU HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAL 3 CAS CAT HAL CONECT CAM 3 CAU CAW HAM CONECT NAP 2 CAV CAW CONECT NAQ 3 CAT CAV HNAQ CONECT CAR 3 OAB OAC CAU CONECT CAS 3 CAD CAG CAL CONECT CAT 3 CAH CAL NAQ CONECT CAU 3 CAI CAM CAR CONECT CAV 3 C4 NAP NAQ CONECT CAW 3 CAM NAP CAY CONECT CAY 3 C5 CAJ CAW CONECT H2 1 C2 CONECT H6 1 C6 CONECT HAA 1 CAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAQ 1 NAQ END HET E1B 38 HETNAM E1B 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-ca HETNAM 2 E1B rboxylic acid FORMUL E1B C20 H12 N4 O2 RESIDUE E1E 37 CONECT C2 3 C3 C22 H1 CONECT C4 3 C5 C3 S6 CONECT C5 3 C4 C1 H2 CONECT CL1 1 C3 CONECT C3 3 C2 C4 CL1 CONECT S6 4 C4 O8 N11 O7 CONECT O8 1 S6 CONECT N11 3 S6 H3 H4 CONECT O7 1 S6 CONECT C22 3 C2 C1 C9 CONECT C1 3 C5 C22 H5 CONECT C9 3 C22 O12 C10 CONECT O12 1 C9 CONECT C10 4 C9 S13 H6 H7 CONECT S13 2 C10 C14 CONECT C14 3 S13 N17 N15 CONECT N17 2 C14 C18 CONECT C18 3 N17 C21 C19 CONECT C21 4 C18 H8 H9 H10 CONECT C19 3 C18 C16 H11 CONECT C16 3 C19 N15 C20 CONECT N15 2 C14 C16 CONECT C20 4 C16 H12 H13 H14 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 N11 CONECT H4 1 N11 CONECT H5 1 C1 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 END HET E1E 37 HETNAM E1E 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety HETNAM 2 E1E l}benzenesulfonamide FORMUL E1E C14 H14 Cl1 N3 O3 S2 RESIDUE E1F 31 CONECT O18 1 S16 CONECT C13 3 C15 N10 H1 CONECT C1 3 C21 C5 C6 CONECT C2 3 CL1 C21 C3 CONECT CL1 1 C2 CONECT C21 3 C1 C2 H2 CONECT C5 3 C1 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 S16 CONECT S16 4 O18 C3 N19 O17 CONECT N19 3 S16 H5 H6 CONECT O17 1 S16 CONECT C6 3 C1 O12 C7 CONECT O12 1 C6 CONECT C7 4 C6 S8 H7 H8 CONECT S8 2 C7 C9 CONECT C9 3 S8 N11 N10 CONECT N11 2 C9 C14 CONECT C14 3 N11 C15 H9 CONECT C15 3 C13 C14 H10 CONECT N10 2 C13 C9 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 N19 CONECT H6 1 N19 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C14 CONECT H10 1 C15 END HET E1F 31 HETNAM E1F 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfo HETNAM 2 E1F namide FORMUL E1F C12 H10 Cl1 N3 O3 S2 RESIDUE E1G 31 CONECT O19 1 S17 CONECT S17 4 O19 O18 N20 C4 CONECT O18 1 S17 CONECT N20 3 S17 H1 H2 CONECT C4 3 S17 C5 C3 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C6 C2 H5 CONECT C3 3 C4 C2 H6 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 O13 C8 CONECT O13 1 C7 CONECT C8 4 C7 S9 H7 H8 CONECT S9 2 C8 C10 CONECT C10 3 S9 N12 N11 CONECT N12 2 C10 C15 CONECT C15 3 N12 C16 H9 CONECT C16 3 C15 C14 H10 CONECT C14 3 C16 N11 H11 CONECT N11 2 C10 C14 CONECT H1 1 N20 CONECT H2 1 N20 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C14 END HET E1G 31 HETNAM E1G 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide FORMUL E1G C12 H11 N3 O3 S2 RESIDUE E1H 8 CONECT N1 2 CA1 HN11 CONECT CA1 3 N1 CB1 HA12 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT HN11 1 N1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 END HET E1H 8 HETNAM E1H ETHANIMINE FORMUL E1H C2 H5 N1 RESIDUE E1P 28 CONECT C3 4 C2 N1 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT C5 4 C1 C4 H5C1 H5C2 CONECT C4 4 C5 N1 H4C1 H4C2 CONECT N1 3 C3 C4 C6 CONECT C6 3 N1 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H8C1 H8C2 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET E1P 28 HETNAM E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE FORMUL E1P C9 H15 N1 O3 RESIDUE E1S 48 CONECT C1 4 C2 C14 H1 H1A CONECT N1 3 C2 C35 HN1 CONECT C2 3 C1 N1 O2 CONECT O2 1 C2 CONECT C3 4 C4 C35 H3 H3A CONECT N3 3 C13 HN3 HN3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O6 O7 CONECT O5 1 C13 CONECT O6 2 C5 HO6 CONECT O7 1 C5 CONECT C13 3 N3 O5 C35 CONECT C14 4 C1 C15 H14 H14A CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C30 H17 CONECT C18 3 C15 C31 H18 CONECT C19 3 C20 S23 C30 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT S23 2 C19 C27 CONECT C24 4 C27 H24 H24A H24B CONECT C27 3 C21 S23 C24 CONECT C30 3 C17 C19 C31 CONECT C31 3 C18 C30 H31 CONECT C35 4 N1 C3 C13 H35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO6 1 O6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H31 1 C31 CONECT H35 1 C35 END HET E1S 48 HETNAM E1S N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-a HETNAM 2 E1S lpha-glutamine FORMUL E1S C19 H22 N2 O4 S1 RESIDUE E1X 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C10 C6 CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O6 1 C6 CONECT C6 3 N1 O6 C5 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET E1X 42 HETSYN E1X N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE HETNAM E1X PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETR HETNAM 2 E1X AHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHY HETNAM 3 E1X L]ESTER FORMUL E1X C12 H17 N4 O8 P1 RESIDUE E20 57 CONECT C1 3 C2 C6 O25 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 O24 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C4 C8 H91 H92 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 1 C7 CONECT O25 2 C1 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET E20 57 HETSYN E20 E2020 HETNAM E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERI HETNAM 2 E20 DINE FORMUL E20 C24 H29 N1 O3 RESIDUE E27 41 CONECT N1 3 C2 C9 HN1 CONECT C2 3 N1 N3 S14 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 N1 C4 C8 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 H15 H15A CONECT C16 3 C15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S24 CONECT C21 3 C20 C22 CL26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 4 C20 O25 O27 N28 CONECT O25 1 S24 CONECT CL26 1 C21 CONECT O27 1 S24 CONECT N28 3 S24 HN28 HN2A CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN1 1 N1 END HET E27 41 HETNAM E27 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)ace HETNAM 2 E27 tyl]benzenesulfonamide FORMUL E27 C18 H13 Cl1 N4 O3 S2 RESIDUE E28 57 CONECT O1 1 C16 CONECT C16 3 O1 N5 C14 CONECT N5 3 C16 C17 H14 CONECT C17 4 N5 C18 H16 H15 CONECT C18 3 C17 C25 C19 CONECT C25 3 C18 C24 H23 CONECT C24 3 C25 C23 H22 CONECT C23 3 C24 O2 C20 CONECT O2 2 C23 C22 CONECT C22 4 O2 C21 H20 H21 CONECT C21 4 C22 C20 H18 H19 CONECT C20 3 C23 C21 C19 CONECT C19 3 C18 C20 H17 CONECT C14 3 C16 C13 N4 CONECT C13 3 C14 C12 H12 CONECT N4 3 C14 C15 H5 CONECT C15 3 N4 C12 H13 CONECT C12 3 C13 C15 C11 CONECT C11 3 C12 N3 C9 CONECT N3 3 C11 N2 H4 CONECT N2 2 N3 C10 CONECT C10 3 N2 C9 H11 CONECT C9 3 C11 C10 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 C2 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 C2 CONECT C8 4 C7 N1 H9 H10 CONECT N1 3 C8 H1 H2 CONECT C2 3 C3 C7 C1 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H14 1 N5 CONECT H16 1 C17 CONECT H15 1 C17 CONECT H23 1 C25 CONECT H22 1 C24 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H17 1 C19 CONECT H12 1 C13 CONECT H5 1 N4 CONECT H13 1 C15 CONECT H4 1 N3 CONECT H11 1 C10 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H1 1 N1 CONECT H2 1 N1 END HET E28 57 HETNAM E28 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyr HETNAM 2 E28 azol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-p HETNAM 3 E28 yrrole-2-carboxamide FORMUL E28 C25 H22 F3 N5 O2 RESIDUE E2B 61 CONECT N30 3 C28 HN30 HN3A CONECT C9 4 C10 C15 C8 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C15 4 C9 C14 C16 H15 CONECT C8 4 C9 C7 H8 H8A CONECT C14 4 C15 C13 C18 C20 CONECT C11 3 C10 C6 C1 CONECT C13 4 C14 C12 H13 H13A CONECT C16 4 C15 C17 H16 H16A CONECT C28 3 N30 C24 O29 CONECT C25 3 C24 C26 H25 CONECT C6 3 C11 C7 C5 CONECT C12 4 C10 C13 H12 H12A CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C14 C17 O19 H18 CONECT C20 4 C14 H20 H20A H20B CONECT C24 3 C28 C25 C23 CONECT C1 3 C11 C2 H1 CONECT C26 3 C25 C27 H26 CONECT C21 4 C17 C22 H21 H21A CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C7 4 C8 C6 H7 H7A CONECT C3 3 C5 C2 O4 CONECT C22 3 C21 C23 C27 CONECT C5 3 C6 C3 H5 CONECT C2 3 C1 C3 H2 CONECT O4 2 C3 HO4 CONECT O29 1 C28 CONECT O19 2 C18 HO19 CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H1 1 C1 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT HO19 1 O19 END HET E2B 61 HETNAM E2B 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra- HETNAM 2 E2B 1,3,5(10)-trien-16-yl]methyl}benzamide FORMUL E2B C26 H31 N1 O3 RESIDUE E2I 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 S21 CONECT C13 4 C3 C15 H13 H13A CONECT C15 4 C13 C17 H15 H15A CONECT C17 4 C15 C19 H17 H17A CONECT C19 4 C17 H19 H19A H19B CONECT S21 2 C6 C23 CONECT C23 4 S21 C25 H23 H23A CONECT C25 3 C23 O27 C29 CONECT O27 1 C25 CONECT C29 3 C25 C31 C35 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 S42 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 H35 CONECT S42 4 C33 O44 O46 N48 CONECT O44 1 S42 CONECT O46 1 S42 CONECT N48 3 S42 HN48 HN4A CONECT H2 1 C2 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN48 1 N48 CONECT HN4A 1 N48 END HET E2I 43 HETNAM E2I 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfo HETNAM 2 E2I namide FORMUL E2I C16 H19 N3 O3 S2 RESIDUE E2M 71 CONECT O1 2 C5 C6 CONECT C1 4 C2 F6 F1 F2 CONECT C2 3 C1 C3 C28 CONECT C3 3 C2 S C18 CONECT C4 3 C5 S C17 CONECT C5 3 O1 C4 C14 CONECT C6 4 O1 C7 H6 H6A CONECT F6 1 C1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT S 2 C3 C4 CONECT C17 3 C4 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C5 C15 H14 CONECT C7 4 C6 C12 C8 H7 CONECT C12 4 C7 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C13 C9 H10 CONECT C13 3 C10 O3 O2 CONECT O3 2 C13 HO3 CONECT O2 1 C13 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C7 C9 H8 H8A CONECT C18 3 C3 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C28 C21 CONECT C28 3 C2 C20 C29 CONECT C29 4 C28 F5 F4 F3 CONECT F5 1 C29 CONECT F4 1 C29 CONECT F3 1 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O5 N CONECT O5 1 C23 CONECT N 3 C23 C27 C24 CONECT C27 4 N C26 H27 H27A CONECT C26 4 C27 O4 H26 H26A CONECT O4 2 C26 C25 CONECT C25 4 O4 C24 H25 H25A CONECT C24 4 N C25 H24 H24A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 END HET E2M 71 HETNAM E2M cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-y HETNAM 2 E2M l]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]meth HETNAM 3 E2M yl}cyclohexanecarboxylic acid FORMUL E2M C29 H29 F6 N1 O5 S1 RESIDUE E2P 54 CONECT C1 4 C2 H13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H78 H79 CONECT C12 3 C11 O12 C13 CONECT O12 1 C12 CONECT C13 3 C9 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O21 O20 CONECT O21 1 C20 CONECT O20 2 C20 HXT CONECT H13 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H78 1 C11 CONECT H79 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HXT 1 O20 END HET E2P 54 HETNAM E2P PROSTAGLANDIN B2 FORMUL E2P C20 H30 O4 RESIDUE E34 25 CONECT O8 1 C4 CONECT C4 3 O8 O7 C1 CONECT O7 2 C4 C11 CONECT C11 4 O7 C13 H1 H2 CONECT C13 4 C11 H3 H4 H5 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 C6 H6 CONECT C6 3 C3 C9 H7 CONECT C9 3 C6 N12 C5 CONECT N12 3 C9 H8 H9 CONECT C5 3 C9 N10 C2 CONECT N10 3 C5 H10 H11 CONECT C2 3 C1 C5 H12 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 N12 CONECT H9 1 N12 CONECT H10 1 N10 CONECT H11 1 N10 CONECT H12 1 C2 END HET E34 25 HETNAM E34 ethyl 3,4-diaminobenzoate FORMUL E34 C9 H12 N2 O2 RESIDUE E35 23 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 O03 H4 H5 CONECT O03 2 C02 C04 CONECT C04 3 O03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C13 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 O09 C10 CONECT O09 2 C08 H7 CONECT C10 3 C08 C11 H8 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H9 CONECT C13 3 C06 C11 H10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C07 CONECT H7 1 O09 CONECT H8 1 C10 CONECT H9 1 O12 CONECT H10 1 C13 END HET E35 23 HETNAM E35 ethyl 3,5-dihydroxybenzoate FORMUL E35 C9 H10 O4 RESIDUE E36 42 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 C13 CONECT C6 3 O1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S14 CONECT N11 3 C10 C12 HN11 CONECT C12 3 C8 N11 C13 CONECT C13 3 C5 C12 H13 CONECT S14 2 C10 C15 CONECT C15 4 S14 C16 H15 H15A CONECT C16 3 C15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S24 CONECT C21 3 C20 C22 CL26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 4 C20 O25 O27 N28 CONECT O25 1 S24 CONECT CL26 1 C21 CONECT O27 1 S24 CONECT N28 3 S24 HN28 HN2A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN28 1 N28 CONECT HN2A 1 N28 END HET E36 42 HETNAM E36 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimid HETNAM 2 E36 azol-2-ylsulfanyl)acetyl]benzenesulfonamide FORMUL E36 C17 H14 Cl1 N3 O5 S2 RESIDUE E37 49 CONECT O1 1 C6 CONECT C6 3 O1 N1 C7 CONECT N1 3 C6 H1 H2 CONECT C7 4 C6 C8 N2 H3 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 C10 H6 H7 CONECT C10 3 C9 O4E O4 CONECT O4E 2 C10 H8 CONECT O4 1 C10 CONECT N2 3 C7 C11 H9 CONECT C11 3 N2 O2 C27 CONECT O2 1 C11 CONECT C27 3 C11 C28 C14 CONECT C28 3 C27 C15 H10 CONECT C15 3 C28 C16 H11 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C14 H12 CONECT C14 3 C27 C17 H13 CONECT C18 3 C16 C19 S7 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C29 C21 CONECT C29 3 C20 S7 H15 CONECT S7 2 C18 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 H20 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 O4E CONECT H9 1 N2 CONECT H10 1 C28 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C19 CONECT H15 1 C29 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 END HET E37 49 HETNAM E37 N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutami HETNAM 2 E37 ne FORMUL E37 C22 H20 N2 O4 S1 RESIDUE E38 36 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 S10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 BR14 CONECT C9 3 C4 C8 H9 CONECT S10 2 C2 C11 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 O13 C15 CONECT O13 1 C12 CONECT BR14 1 C8 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S21 CONECT C18 3 C17 C19 CL23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT S21 4 C17 O22 O24 N25 CONECT O22 1 S21 CONECT CL23 1 C18 CONECT O24 1 S21 CONECT N25 3 S21 HN25 HN2A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT HN1 1 N1 END HET E38 36 HETNAM E38 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-ch HETNAM 2 E38 lorobenzenesulfonamide FORMUL E38 C15 H11 Br1 Cl1 N3 O3 S2 RESIDUE E3G 62 CONECT C1' 4 C2' O7' O20 H1' CONECT C2' 4 C1' C3' O8' H2' CONECT C3' 4 C2' C4' O9' H3' CONECT C4' 4 C3' C5' O10 H4' CONECT C5' 4 C4' C6' O7' H5' CONECT C6' 3 C5' O11 O12 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O19 CONECT C18 4 C13 H181 H182 H183 CONECT O8' 2 C2' HO8 CONECT O9' 2 C3' HO9 CONECT O10 2 C4' HO1 CONECT O11 1 C6' CONECT O12 2 C6' HO2 CONECT O7' 2 C1' C5' CONECT O20 2 C1' C3 CONECT O19 1 C17 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8' CONECT HO9 1 O9' CONECT HO1 1 O10 CONECT HO2 1 O12 END HET E3G 62 HETNAM E3G ESTRONE BETA-D-GLUCURONIDE FORMUL E3G C24 H30 O8 RESIDUE E3O 45 CONECT C2 4 C3 C12 C21 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 4 C5 O1 C8 H7 CONECT O1 2 C7 H1 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HA CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 H3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H12 1 C12 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H8 1 C8 CONECT HA 1 O2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H3 1 O3 CONECT H19 1 C19 CONECT H20 1 C20 END HET E3O 45 HETNAM E3O (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL FORMUL E3O C18 H24 O3 RESIDUE E3P 58 CONECT C1 3 C2 O6 O7 CONECT N1 3 C4 C6 HN1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C6 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C5 HN3 HN3A CONECT C4 4 N1 C3 C5 H4 CONECT C5 3 N3 C4 O5 CONECT O5 1 C5 CONECT C6 3 N1 O2 C7 CONECT O6 1 C1 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C1 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C36 C37 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C12 C17 C35 CONECT C35 3 C19 C36 H35 CONECT C36 3 C15 C35 H36 CONECT C37 3 C15 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET E3P 58 HETNAM E3P N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha- HETNAM 2 E3P glutamine FORMUL E3P C26 H26 N2 O4 RESIDUE E41 55 CONECT O1 2 N1 H1O CONECT N1 3 O1 C H1 CONECT N 3 CA S1 C18 CONECT CA 4 N C CB HA CONECT C 3 N1 CA O CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT S1 4 N O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C11 H8 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C8 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C17 C18 H161 H162 CONECT C17 4 C16 C19 C20 H17 CONECT C18 4 N C16 H181 H182 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT H1 1 N1 CONECT HA 1 CA CONECT H181 1 C18 CONECT H182 1 C18 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1O 1 O1 END HET E41 55 HETNAM E41 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsul HETNAM 2 E41 fonyl)-D-valinamide FORMUL E41 C20 H28 N2 O4 S1 RESIDUE E46 47 CONECT FAA 1 CBB CONECT CBB 4 FAA FAB FAC OAT CONECT FAB 1 CBB CONECT FAC 1 CBB CONECT OAT 2 CBB CAU CONECT CAU 3 OAT CAI CAE CONECT CAI 3 CAU CAW HAI CONECT CAE 3 CAU CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAW HAF CONECT CAW 3 CAI CAF NBA CONECT NBA 3 CAW NAP CAY CONECT NAP 2 NBA NAO CONECT NAO 2 NAP CAX CONECT CAX 3 NAO CAH CAY CONECT CAH 3 CAX CAG HAH CONECT CAG 3 CAH CAV HAG CONECT CAY 3 NBA CAX NAQ CONECT NAQ 2 CAY CAV CONECT CAV 3 CAG NAQ NAS CONECT NAS 3 CAV CAN HAS CONECT CAN 4 NAS CAZ HAN1 HAN2 CONECT CAZ 4 CAN CAL CAM HAZ CONECT CAL 4 CAZ CAJ HAL1 HAL2 CONECT CAM 4 CAZ CAK HAM1 HAM2 CONECT CAK 4 CAM NAR HAK1 HAK2 CONECT NAR 3 CAK CAJ HAR CONECT CAJ 4 CAL NAR HAJ1 HAJ2 CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAS 1 NAS CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAR 1 NAR END HET E46 47 HETNAM E46 N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)pheny HETNAM 2 E46 l]-[1,2,3]triazolo[4,5-b]pyridin-5-amine FORMUL E46 C18 H19 F3 N6 O1 RESIDUE E49 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C12 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C13 CONECT O10 1 C9 CONECT C11 4 C4 H11 H11A H11B CONECT C12 4 C6 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C15 O20 O22 N23 CONECT O20 1 S19 CONECT O22 1 S19 CONECT N23 3 S19 HN23 HN2A CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT CL21 1 C16 END HET E49 37 HETNAM E49 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety HETNAM 2 E49 l}benzenesulfonamide FORMUL E49 C14 H14 Cl1 N3 O3 S2 RESIDUE E4B 22 CONECT C1 4 C6 H1 H2 H3 CONECT C6 4 C1 O1 H4 H5 CONECT O1 2 C6 C7 CONECT C7 3 O1 O2 C9 CONECT O2 1 C7 CONECT C9 3 C7 C4 C5 CONECT C4 3 C9 C2 H6 CONECT C2 3 C4 C8 H7 CONECT C8 3 C2 O3 C3 CONECT O3 2 C8 H8 CONECT C3 3 C8 C5 H9 CONECT C5 3 C9 C3 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C2 CONECT H8 1 O3 CONECT H9 1 C3 CONECT H10 1 C5 END HET E4B 22 HETSYN E4B Ethyl p-hydroxybenzoate HETNAM E4B ethyl 4-hydroxybenzoate FORMUL E4B C9 H10 O3 RESIDUE E4D 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET E4D 62 HETSYN E4D COMPOUND 4-D HETNAM E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHY HETNAM 2 E4D DRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL FORMUL E4D C27 H29 N1 O4 S1 RESIDUE E4H 49 CONECT CAD 4 CAR HAD1 HAD2 HAD3 CONECT CAR 4 CAD CAL CAT HAR CONECT CAL 4 CAR CAQ HAL1 HAL2 CONECT CAQ 4 CAL CAC CAN HAQ CONECT CAC 4 CAQ HAC1 HAC2 HAC3 CONECT CAN 3 CAQ OAF CAI CONECT OAF 1 CAN CONECT CAI 3 CAN CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 4 CAJ CAB CAU HAP CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAU 4 CAP CAK OAM HAU CONECT CAK 4 CAU CAA HAK1 HAK2 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT OAM 2 CAU CAO CONECT CAO 3 OAM OAG CAS CONECT OAG 1 CAO CONECT CAS 4 CAO CAE CAT HAS CONECT CAE 4 CAS HAE1 HAE2 HAE3 CONECT CAT 4 CAR CAS OAH HAT CONECT OAH 2 CAT HOAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAR 1 CAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAQ 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAU 1 CAU CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS 1 CAS CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAT 1 CAT CONECT HOAH 1 OAH END HET E4H 49 HETNAM E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TE HETNAM 2 E4H TRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE FORMUL E4H C17 H28 O4 RESIDUE E4M 98 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C4A OH4 CONECT N5 3 C6 C10 C4A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 C7M H7 CONECT N8 3 C7 C8A HN8 CONECT C9 4 C6 N10 C9M H9 CONECT PA 4 O2A O1A O3A O5J CONECT C10 3 N5 N10 H10 CONECT N10 3 C9 C10 C14 CONECT C11 3 C12 C16 CX1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O2A 2 PA C27 CONECT C1J 4 C2J O4J OX5 H1J CONECT O1A 2 PA HO1A CONECT C2J 4 C1J O2J C3J H2J CONECT O2J 2 C2J HO2J CONECT O3A 1 PA CONECT C3J 4 C2J O3J C4J H3J CONECT O3J 2 C3J HO3J CONECT C4A 3 C4 N5 C8A CONECT C4J 4 C3J O4J C5J H4J CONECT O4J 2 C1J C4J CONECT C5J 4 C4J O5J H5J H5JA CONECT O5J 2 PA C5J CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N1 N8 C4A CONECT C9M 4 C9 H9M H9MA H9MB CONECT NA2 3 C2 HNA2 HNAA CONECT OH4 1 C4 CONECT CX1 4 C11 CX2 HX1 HX1A CONECT CX2 4 CX1 OX2 CX3 HX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 CX4 OX5 HX5 HX5A CONECT OX5 2 C1J CX5 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT C27 4 O2A C28 C31 H38 CONECT H1J 1 C1J xxCONECT HO1A 1 O1A CONECT H2J 1 C2J CONECT HO2J 1 O2J CONECT H3J 1 C3J CONECT HO3J 1 O3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H5JA 1 C5J CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H9M 1 C9M CONECT H9MA 1 C9M CONECT H9MB 1 C9M CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HX1 1 CX1 CONECT HX1A 1 CX1 CONECT HX2 1 CX2 CONECT HOX2 1 OX2 CONECT HX3 1 CX3 CONECT HOX3 1 OX3 CONECT HX4 1 CX4 CONECT HOX4 1 OX4 CONECT HX5 1 CX5 CONECT HX5A 1 CX5 CONECT C28 4 C27 C29 H39 H40 CONECT C29 4 C28 C30 H41 H42 CONECT C30 3 C29 O13 O14 CONECT O13 1 C30 CONECT O14 2 C30 H43 CONECT C31 3 C27 O15 O16 CONECT O15 1 C31 CONECT O16 2 C31 H44 CONECT H38 1 C27 CONECT H39 1 C28 CONECT H40 1 C28 CONECT H41 1 C29 CONECT H42 1 C29 CONECT H43 1 O14 CONECT H44 1 O16 END HET E4M 98 HETNAM E4M 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a HETNAM 2 E4M ,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phen HETNAM 3 E4M yl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]ox HETNAM 4 E4M y}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol FORMUL E4M C31 H44 N6 O16 P1 1+ RESIDUE E4N 29 CONECT N 4 C11 C21 C31 C41 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 N C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET E4N 29 HETNAM E4N TETRAETHYLAMMONIUM ION FORMUL E4N C8 H20 N1 1+ RESIDUE E4P 21 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET E4P 21 HETNAM E4P ERYTHOSE-4-PHOSPHATE FORMUL E4P C4 H9 O7 P1 RESIDUE E50 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 H6 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C13 CONECT O10 1 C9 CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C15 O20 O22 N23 CONECT O20 1 S19 CONECT CL21 1 C16 CONECT O22 1 S19 CONECT N23 3 S19 HN23 HN2A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET E50 37 HETNAM E50 2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}ben HETNAM 2 E50 zenesulfonamide FORMUL E50 C14 H14 Cl1 N3 O3 S2 RESIDUE E52 65 CONECT C1 3 C2 C6 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 4 N22 H7 H7A H7B CONECT C8 3 C9 C10 N21 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 N20 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 C18 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 N22 O25 CONECT C15 3 C16 N20 H15 CONECT C16 3 C15 C17 F CONECT C17 3 C11 C16 H17 CONECT C18 3 C12 N22 O24 CONECT F 1 C16 CONECT N20 3 C10 C15 RU CONECT N21 3 C4 C8 RU CONECT N22 3 C7 C14 C18 CONECT O23 2 C1 HO23 CONECT O24 1 C18 CONECT O25 1 C14 CONECT C27 2 RU O28 CONECT O28 1 C27 CONECT C29 4 RU C30 C33 H20 CONECT C30 4 RU C29 C31 C34 CONECT C31 4 RU C30 C32 H21 CONECT C32 4 RU C31 C33 H22 CONECT C33 4 RU C29 C32 H23 CONECT C34 3 C30 N39 O40 CONECT C35 4 C36 C37 C38 N39 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 O41 H37 H37A CONECT C38 4 C35 O42 H38 H38A CONECT N39 3 C34 C35 HN39 CONECT O40 1 C34 CONECT O41 2 C37 HO41 CONECT O42 2 C38 HO42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HO23 1 O23 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT HO41 1 O41 CONECT HO42 1 O42 CONECT H20 1 C29 CONECT H21 1 C31 CONECT H22 1 C32 CONECT H23 1 C33 END HET E52 65 HETNAM E52 Methylated Ruthenium Pyridocarbazole FORMUL E52 C29 H23 F1 N4 O7 Ru1 RESIDUE E55 215 CONECT CAB 4 CAT HAB1 HAB2 HAB3 CONECT CAT 4 CAB CAZ HAT1 HAT2 CONECT CAZ 4 CAT CBF HAZ1 HAZ2 CONECT CBF 4 CAZ CBJ HBF1 HBF2 CONECT CBJ 4 CBF CBM HBJ1 HBJ2 CONECT CBM 4 CBJ CBP HBM1 HBM2 CONECT CBP 4 CBM CBR HBP1 HBP2 CONECT CBR 4 CBP CBU HBR1 HBR2 CONECT CBU 4 CBR CBY HBU1 HBU2 CONECT CBY 4 CBU CCD HBY1 HBY2 CONECT CCD 4 CBY CCV HCD1 HCD2 CONECT CCV 3 CCD OAG CCH CONECT OAG 1 CCV CONECT CCH 4 CCV CCX HCH1 HCH2 CONECT CCX 3 CCH OAI N2 CONECT OAI 1 CCX CONECT N2 3 CCX C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O3 2 C3 CCB CONECT CCB 4 O3 CBX HCB1 HCB2 CONECT CBX 4 CCB CBT HBX1 HBX2 CONECT CBT 4 CBX CBQ HBT1 HBT2 CONECT CBQ 4 CBT CBN HBQ1 HBQ2 CONECT CBN 4 CBQ CBK HBN1 HBN2 CONECT CBK 4 CBN CBG HBK1 HBK2 CONECT CBG 4 CBK CBA HBG1 HBG2 CONECT CBA 4 CBG CAU HBA1 HBA2 CONECT CAU 4 CBA CAC HAU1 HAU2 CONECT CAC 4 CAU HAC1 HAC2 HAC3 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 PDJ CONECT PDJ 4 O1 OAM OAN OAJ CONECT OAM 2 PDJ HAM CONECT OAN 2 PDJ HAN CONECT OAJ 1 PDJ CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 CDC CONECT CDC 4 O6 OCR CDE HDC CONECT OCR 2 CDC CDB CONECT CDB 4 OCR CCI CDI HDB CONECT CCI 4 CDB OCM HCI1 HCI2 CONECT OCM 2 CCI CAE CONECT CAE 4 OCM HAE1 HAE2 HAE3 CONECT CDI 4 CDB OCU CDH HDI CONECT OCU 2 CDI PDK CONECT PDK 4 OCU OAO OAP OAK CONECT OAO 2 PDK HAO CONECT OAP 2 PDK HAP CONECT OAK 1 PDK CONECT CDH 4 CDI OCP CDE HDH CONECT OCP 2 CDH CCC CONECT CCC 4 OCP CCG HCC1 HCC2 CONECT CCG 4 CCC CCY HCG1 HCG2 CONECT CCY 4 CCG OCN CCF HCY CONECT OCN 2 CCY CAF CONECT CAF 4 OCN HAF1 HAF2 HAF3 CONECT CCF 4 CCY CCA HCF1 HCF2 CONECT CCA 4 CCF CBW HCA1 HCA2 CONECT CBW 4 CCA CBH HBW1 HBW2 CONECT CBH 4 CBW CBB HBH1 HBH2 CONECT CBB 4 CBH CAV HBB1 HBB2 CONECT CAV 4 CBB CAD HAV1 HAV2 CONECT CAD 4 CAV HAD1 HAD2 HAD3 CONECT CDE 4 CDC CDH NCK HDE CONECT NCK 3 CDE CCW HCK CONECT CCW 3 NCK OAH CCE CONECT OAH 1 CCW CONECT CCE 4 CCW CBZ HCE1 HCE2 CONECT CBZ 4 CCE CBV HBZ1 HBZ2 CONECT CBV 4 CBZ CBS HBV1 HBV2 CONECT CBS 4 CBV CBO HBS1 HBS2 CONECT CBO 4 CBS CBL HBO1 HBO2 CONECT CBL 4 CBO CBI HBL1 HBL2 CONECT CBI 4 CBL CBD HBI1 HBI2 CONECT CBD 4 CBI CAX HBD1 HBD2 CONECT CAX 4 CBD CAR HAX1 HAX2 CONECT CAR 3 CAX CAQ HAR CONECT CAQ 3 CAR CAW HAQ CONECT CAW 4 CAQ CBC HAW1 HAW2 CONECT CBC 4 CAW CBE HBC1 HBC2 CONECT CBE 4 CBC CAY HBE1 HBE2 CONECT CAY 4 CBE CAS HAY1 HAY2 CONECT CAS 4 CAY CAA HAS1 HAS2 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HCK 1 NCK CONECT HDE 1 CDE CONECT HDC 1 CDC CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 xxCONECT HAM 1 OAM xxCONECT HAN 1 OAN CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H3 1 C3 CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HDB 1 CDB CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HDI 1 CDI xxCONECT HAO 1 OAO xxCONECT HAP 1 OAP CONECT HDH 1 CDH CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCY 1 CCY CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF END HET E55 215 HETSYN E55 E5564, ERITORAN HETNAM E55 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL HETNAM 2 E55 ]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPH HETNAM 3 E55 ONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO HETNAM 4 E55 ]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE FORMUL E55 C66 H126 N2 O19 P2 RESIDUE E57 57 CONECT O1 1 C8 CONECT C8 3 O1 N1 C9 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C22 C3 H1 CONECT C22 4 C7 O3 H25 H24 CONECT O3 2 C22 H26 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 H7 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT C9 3 C8 C12 N2 CONECT C12 3 C9 C11 H10 CONECT C11 3 C12 C10 C13 CONECT C10 3 C11 N2 H9 CONECT N2 3 C9 C10 H2 CONECT C13 3 C11 C16 N3 CONECT C16 3 C13 C17 C15 CONECT C17 4 C16 H12 H14 H13 CONECT C15 3 C16 N4 H11 CONECT N4 2 C15 C14 CONECT C14 3 N4 N3 N5 CONECT N3 2 C13 C14 CONECT N5 3 C14 C18 H15 CONECT C18 4 N5 C21 C19 H3 CONECT C21 4 C18 O2 H21 H22 CONECT O2 2 C21 H23 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 H19 H20 H18 CONECT H8 1 N1 CONECT H1 1 C7 CONECT H25 1 C22 CONECT H24 1 C22 CONECT H26 1 O3 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H10 1 C12 CONECT H9 1 C10 CONECT H2 1 N2 CONECT H12 1 C17 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H11 1 C15 CONECT H15 1 N5 CONECT H3 1 C18 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 O2 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H18 1 C20 END HET E57 57 HETNAM E57 N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)- HETNAM 2 E57 1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-p HETNAM 3 E57 yrrole-2-carboxamide FORMUL E57 C22 H26 Cl1 N5 O3 RESIDUE E59 35 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 O7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 S9 CONECT O7 1 C2 CONECT C8 4 C4 H8 H8A H8B CONECT S9 2 C6 C10 CONECT C10 4 S9 C11 H10 H10A CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 HN22 HN2A CONECT H1 1 N1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET E59 35 HETNAM E59 4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl] HETNAM 2 E59 acetyl}benzenesulfonamide FORMUL E59 C13 H13 N3 O4 S2 RESIDUE E5G 40 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 C2 H7 CONECT O3 2 C3 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT C1 4 O5 C2 O1 H11 CONECT O1 2 C1 C15 CONECT C15 4 O1 C14 H12 H13 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 C14 C12 H16 H17 CONECT C12 4 C13 C11 H18 H19 CONECT C11 4 C12 O11 H20 H21 CONECT O11 2 C11 H22 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O11 END HET E5G 40 HETNAM E5G 5-hydroxypentyl alpha-D-glucopyranoside FORMUL E5G C11 H22 O7 RESIDUE E63 54 CONECT O 1 C1 CONECT C1 3 O C3 N1 CONECT C3 3 C1 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C23 N3 CONECT C23 3 C6 C2 H21 CONECT C2 3 C3 C23 N2 CONECT N2 3 C2 N1 H3 CONECT N1 3 C1 N2 H2 CONECT N3 3 C6 C7 H6 CONECT C7 3 N3 N9 N4 CONECT N9 2 C7 C22 CONECT C22 3 N9 C15 H20 CONECT C15 3 C22 N8 C8 CONECT N8 3 C15 C16 H14 CONECT C16 3 N8 C21 C17 CONECT C21 3 C16 C20 H19 CONECT C20 3 C21 C19 H18 CONECT C19 3 C20 C18 H17 CONECT C18 3 C19 C17 H16 CONECT C17 3 C16 C18 H15 CONECT C8 3 C15 N4 N5 CONECT N4 2 C7 C8 CONECT N5 3 C8 C9 H7 CONECT C9 3 N5 C11 N6 CONECT C11 3 C9 C10 H8 CONECT C10 3 C11 N7 C12 CONECT N7 2 C10 N6 CONECT N6 3 C9 N7 H1 CONECT C12 4 C10 C14 C13 H9 CONECT C14 4 C12 C13 H12 H13 CONECT C13 4 C12 C14 H11 H10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21 1 C23 CONECT H3 1 N2 CONECT H2 1 N1 CONECT H6 1 N3 CONECT H20 1 C22 CONECT H14 1 N8 CONECT H19 1 C21 CONECT H18 1 C20 CONECT H17 1 C19 CONECT H16 1 C18 CONECT H15 1 C17 CONECT H7 1 N5 CONECT H8 1 C11 CONECT H1 1 N6 CONECT H9 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H11 1 C13 CONECT H10 1 C13 END HET E63 54 HETNAM E63 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenyla HETNAM 2 E63 mino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one FORMUL E63 C23 H21 N9 O1 RESIDUE E64 55 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C6 O5 N2 CONECT O5 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N3 H151 H152 CONECT N3 3 C15 C16 HN3 CONECT C16 3 N3 N4 N5 CONECT N4 3 C16 HN41 HN42 CONECT N5 3 C16 HN51 HN52 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET E64 55 HETNAM E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL] HETNAM 2 E64 -GUANIDINE FORMUL E64 C15 H30 N5 O5 1+ RESIDUE E65 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C12 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C13 CONECT O10 1 C9 CONECT C11 4 C4 H11 H11A H11B CONECT C12 4 C6 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 HN22 HN2A CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET E65 37 HETNAM E65 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene HETNAM 2 E65 sulfonamide FORMUL E65 C14 H15 N3 O3 S2 RESIDUE E67 87 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAU CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 CAC CONECT C6 3 N1 C5 NAN CONECT CAA 3 CAB CAF OAK CONECT CAB 3 CAA CAC OAL CONECT CAC 3 C5 CAB HAC CONECT CAF 3 C4 CAA HAF CONECT OAK 2 CAA CBB CONECT OAL 2 CAB CAM CONECT CAM 4 OAL HAM HAMA HAMB CONECT NAN 3 C6 CAO HNAN CONECT CAO 4 NAN CAP CAT HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CBH CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAO CAS HAT HATA CONECT NAU 3 C2 CAV HNAU CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAX CAZ CBA CONECT CAZ 4 NAY HAZ HAZA HAZB CONECT CBA 4 NAY HBA HBAA HBAB CONECT CBB 4 OAK CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE NBG HBF HBFA CONECT NBG 3 CBF HNBG HNBA CONECT CBH 4 NAR CBI HBH HBHA CONECT CBI 3 CBH CBJ CBN CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBK CBM HBL CONECT CBM 3 CBL CBN HBM CONECT CBN 3 CBI CBM HBN CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HNBG 1 NBG CONECT HNBA 1 NBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN END HET E67 87 HETNAM E67 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~ HETNAM 2 E67 2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-d HETNAM 3 E67 iamine FORMUL E67 C31 H47 N7 O2 RESIDUE E6C 50 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C16 H21 H22 CONECT C3 4 O1 C2 C4 H3 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C19 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN1 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C2 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT C19 4 C7 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET E6C 50 HETNAM E6C N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL- HETNAM 2 E6C BUTANE FORMUL E6C C15 H28 N2 O5 RESIDUE E70 43 CONECT CAA 4 OAS HAA HAAA HAAB CONECT OAS 2 CAA CAV CONECT CAV 3 OAS CAL CAM CONECT CAL 3 CAV CAN HAL CONECT CAN 3 CAL CAW HAN CONECT CAM 3 CAV CAO HAM CONECT CAO 3 CAM CAW HAO CONECT CAW 3 CAN CAO SAZ CONECT SAZ 4 CAW OAB OAC NAR CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT NAR 3 SAZ CAX HNAR CONECT CAX 3 NAR CAG CAY CONECT CAG 3 CAX CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE NAP HAF CONECT NAP 2 CAF CAY CONECT CAY 3 CAX NAP NAQ CONECT NAQ 3 CAY CAU HNAQ CONECT CAU 3 NAQ CAJ CAK CONECT CAJ 3 CAU CAH HAJ CONECT CAH 3 CAJ CAT HAH CONECT CAT 3 CAH OAD CAI CONECT OAD 2 CAT HOAD CONECT CAI 3 CAT CAK HAI CONECT CAK 3 CAU CAI HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HNAR 1 NAR CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAQ 1 NAQ CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAK 1 CAK END HET E70 43 HETNAM E70 N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxyben HETNAM 2 E70 zenesulfonamide FORMUL E70 C18 H17 N3 O4 S1 RESIDUE E71 40 CONECT F2 1 C6 CONECT C6 3 F2 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C9 C8 CONECT C9 3 C7 O C10 CONECT O 2 C9 N1 CONECT N1 2 O C8 CONECT C8 3 C7 N1 H5 CONECT C10 3 C9 C16 C11 CONECT C16 3 C10 N3 H8 CONECT N3 3 C16 C15 H1 CONECT C15 3 N3 C11 N2 CONECT C11 3 C10 C15 C12 CONECT N2 2 C15 C14 CONECT C14 3 N2 C13 H7 CONECT C13 3 C14 C12 C17 CONECT C12 3 C11 C13 H6 CONECT C17 3 C13 C21 C18 CONECT C21 3 C17 C20 H12 CONECT C20 3 C21 N4 H11 CONECT N4 2 C20 C19 CONECT C19 3 N4 C18 H10 CONECT C18 3 C17 C19 H9 CONECT H4 1 C5 CONECT H3 1 C4 CONECT H2 1 C3 CONECT H5 1 C8 CONECT H8 1 C16 CONECT H1 1 N3 CONECT H7 1 C14 CONECT H6 1 C12 CONECT H12 1 C21 CONECT H11 1 C20 CONECT H10 1 C19 CONECT H9 1 C18 END HET E71 40 HETNAM E71 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4 HETNAM 2 E71 -yl)-1H-pyrrolo[2,3-b]pyridine FORMUL E71 C21 H12 F2 N4 O1 RESIDUE E72 91 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAU CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 CAC CONECT C6 3 N1 C5 NAN CONECT CAA 3 CAB CAF OAK CONECT CAB 3 CAA CAC OAL CONECT CAC 3 C5 CAB HAC CONECT CAF 3 C4 CAA HAF CONECT OAK 2 CAA CBB CONECT OAL 2 CAB CAM CONECT CAM 4 OAL HAM HAMA HAMB CONECT NAN 3 C6 CAO HNAN CONECT CAO 4 NAN CAP CAT HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CBH CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAO CAS HAT HATA CONECT NAU 3 C2 CAV HNAU CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAX CAZ CBA CONECT CAZ 4 NAY HAZ HAZA HAZB CONECT CBA 4 NAY HBA HBAA HBAB CONECT CBB 4 OAK CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE NBG HBF HBFA CONECT NBG 3 CBF HNBG HNBA CONECT CBH 4 NAR CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK NBM HBL HBLA CONECT NBM 3 CBL HNBM HNBB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HNBG 1 NBG CONECT HNBA 1 NBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HNBB 1 NBM END HET E72 91 HETNAM E72 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin HETNAM 2 E72 -4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazol HETNAM 3 E72 ine-2,4-diamine FORMUL E72 C29 H52 N8 O2 RESIDUE E75 48 CONECT O2 2 C10 H10 CONECT C10 4 O2 C9 C11 H9 CONECT C9 4 C10 C8 H8 H7 CONECT C8 4 C9 C7 H6 H5 CONECT C11 4 C10 C12 H12 H11 CONECT C12 4 C11 C7 H14 H13 CONECT C7 4 C8 C12 N4 H4 CONECT N4 3 C7 C4 H3 CONECT C4 3 N4 N2 N3 CONECT N2 2 C4 C3 CONECT N3 2 C4 C5 CONECT C5 3 N3 C6 H1 CONECT C6 3 C5 C3 H2 CONECT C3 3 N2 C6 C2 CONECT C2 3 C3 C13 C1 CONECT C13 3 C2 C14 O1 CONECT C14 4 C13 H16 H15 H17 CONECT O1 2 C13 N1 CONECT C1 3 C2 N1 C15 CONECT N1 2 O1 C1 CONECT C15 3 C1 C20 C16 CONECT C20 3 C15 C19 H22 CONECT C19 3 C20 C18 H21 CONECT C18 3 C19 C17 H20 CONECT C17 3 C18 C16 H19 CONECT C16 3 C15 C17 H18 CONECT H10 1 O2 CONECT H9 1 C10 CONECT H8 1 C9 CONECT H7 1 C9 CONECT H6 1 C8 CONECT H5 1 C8 CONECT H12 1 C11 CONECT H11 1 C11 CONECT H14 1 C12 CONECT H13 1 C12 CONECT H4 1 C7 CONECT H3 1 N4 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H16 1 C14 CONECT H15 1 C14 CONECT H17 1 C14 CONECT H22 1 C20 CONECT H21 1 C19 CONECT H20 1 C18 CONECT H19 1 C17 CONECT H18 1 C16 END HET E75 48 HETNAM E75 trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidi HETNAM 2 E75 n-2-yl]amino}cyclohexanol FORMUL E75 C20 H22 N4 O2 RESIDUE E7B 123 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 H30 H30A H30B CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 C10 CONECT C7 4 C6 C25 C8 H7 CONECT C25 4 C7 H25 H25A H25B CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O2 C9 O1 C11 CONECT O1 2 C10 C14 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C28 C14 H13 CONECT C28 4 C13 H28 H28A H28B CONECT C14 4 O1 C13 C15 H14 CONECT C15 4 C14 C26 C16 H15 CONECT C26 4 C15 H26 H26A H26B CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 O4 C19 H18 CONECT O4 2 C18 HO4 CONECT C19 4 C18 C27 C20 H19 CONECT C27 4 C19 H27 H27A H27B CONECT C20 3 C19 O13 C21 CONECT O13 1 C20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O5 C23 H22 CONECT O5 2 C22 HO5 CONECT C23 4 C22 O6 C24 H23 CONECT O6 2 C23 C29 CONECT C29 4 O6 H29 H29A H29B CONECT C24 4 C23 C31 O7 H24 CONECT C31 4 C24 C33 C32 H31 CONECT C33 4 C31 H33 H33A H33B CONECT C32 4 C31 H32 H32A H32B CONECT O7 2 C24 C1' CONECT C1' 3 O7 O12 C2' CONECT O12 1 C1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O11 C4' H3' CONECT O11 2 C3' HO11 CONECT C4' 3 C3' C7' C5' CONECT C7' 3 C4' O14 O9 CONECT O14 1 C7' CONECT O9 2 C7' HO9 CONECT C5' 3 C4' C41 C6' CONECT C41 4 C5' H41 H41A H41B CONECT C6' 3 C5' O10 O8 CONECT O10 1 C6' CONECT O8 2 C6' HO8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO11 1 O11 CONECT HO9 1 O9 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HO8 1 O8 END HET E7B 123 HETNAM E7B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S, HETNAM 2 E7B 9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-diox HETNAM 3 E7B aspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl HETNAM 4 E7B -1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopro HETNAM 5 E7B pyl]-3-methylbut-2-enedioic acid FORMUL E7B C41 H68 O14 RESIDUE E86 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL13 CONECT CL13 1 C12 CONECT N14 2 C5 C15 CONECT C15 3 C2 N14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C20 HN18 CONECT C20 3 N18 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C27 C29 H25 CONECT C27 4 C25 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT C29 3 C25 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN18 1 N18 END HET E86 54 HETNAM E86 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N- HETNAM 2 E86 [(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide FORMUL E86 C24 H22 Cl1 N5 O2 RESIDUE E89 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 O24 N8 CONECT O24 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N25 N10 CONECT N25 3 C9 H251 H252 CONECT N10 2 C9 C4 CONECT C4 3 C3 N10 C5 CONECT C5 3 C4 C14 C6 CONECT C14 4 C5 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 O22 C18 CONECT O22 2 C19 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C6 3 C5 N13 C1 CONECT N13 2 C6 C12 CONECT C12 3 N13 N11 H12 CONECT N11 3 C12 C1 H11 CONECT C1 3 C2 C6 N11 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H11 1 N11 END HET E89 42 HETNAM E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMI HETNAM 2 E89 DAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL E89 C18 H17 N5 O2 RESIDUE E8U 23 CONECT OAC 2 CAM HAC CONECT CAM 4 OAC CAF CAG HAM CONECT CAF 4 CAM CAK HAF1 HAF2 CONECT CAK 4 CAF CAI HAK1 HAK2 CONECT CAI 3 CAK OAD OAA CONECT OAD 1 CAI CONECT OAA 2 CAI HAA CONECT CAG 4 CAM CAL HAG1 HAG2 CONECT CAL 3 CAG CAJ O10 CONECT CAJ 3 CAL OAE OAB CONECT OAE 1 CAJ CONECT OAB 2 CAJ HAB CONECT O10 1 CAL CONECT HAC 1 OAC CONECT HAM 1 CAM CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA 1 OAA CONECT HAB 1 OAB END HET E8U 23 HETNAM E8U (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid FORMUL E8U C7 H10 O6 RESIDUE E90 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S17 4 C14 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 S17 HN20 HN2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 END HET E90 31 HETNAM E90 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide FORMUL E90 C12 H11 N3 O3 S2 RESIDUE E94 64 CONECT N3 1 C18 CONECT C18 2 N3 C17 CONECT C17 3 C18 C7 C9 CONECT C7 3 C17 C3 C8 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT C9 3 C17 N1 S CONECT N1 3 C9 C10 H6 CONECT C10 4 N1 C11 H7 H8 CONECT C11 4 C10 N2 H9 H10 CONECT N2 3 C11 C16 C12 CONECT C16 4 N2 C15 H20 H19 CONECT C15 4 C16 C14 H18 H17 CONECT C14 4 C15 C13 H15 H16 CONECT C13 4 C14 C12 H14 H13 CONECT C12 4 N2 C13 H12 H11 CONECT S 2 C9 C8 CONECT C8 3 C7 S C19 CONECT C19 3 C8 C22 N4 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 N5 H21 CONECT N5 2 C21 C20 CONECT C20 3 N5 N4 N6 CONECT N4 2 C19 C20 CONECT N6 3 C20 C23 H23 CONECT C23 3 N6 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O C24 CONECT O 2 C25 H25 CONECT C24 3 C23 C25 H24 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 N1 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H20 1 C16 CONECT H19 1 C16 CONECT H18 1 C15 CONECT H17 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H14 1 C13 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C12 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H23 1 N6 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 O CONECT H24 1 C24 END HET E94 64 HETNAM E94 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimid HETNAM 2 E94 in-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3- HETNAM 3 E94 carbonitrile FORMUL E94 C28 H27 Cl1 N6 O1 S1 RESIDUE E96 50 CONECT OA 2 C1A HOA CONECT C1A 3 OA C2A C4A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C6A H3A CONECT C4A 3 C1A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C3A C5A C1B CONECT C1B 3 C6A N2B N3B CONECT N2B 3 C1B C5B H2B CONECT N3B 2 C1B C4B CONECT C4B 3 N3B C5B C7B CONECT C5B 3 N2B C4B C6B CONECT C6B 3 C5B C9B H6B CONECT C7B 3 C4B C8B H7B CONECT C8B 3 C7B C9B H8B CONECT C9B 3 C6B C8B C9C CONECT C9C 3 C9B C8C C6C CONECT C8C 3 C9C C7C H8C CONECT C7C 3 C8C C4C H7C CONECT C6C 3 C9C C5C H6C CONECT C5C 3 C6C C4C N2C CONECT C4C 3 C7C C5C N3C CONECT N3C 2 C4C C1C CONECT N2C 3 C5C C1C H2C CONECT C1C 3 N3C N2C C6D CONECT C6D 3 C1C C5D C3D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C1D H4D CONECT C3D 3 C6D C2D H3D CONECT C2D 3 C3D C1D H2D CONECT C1D 3 C4D C2D OD CONECT OD 2 C1D HOD CONECT HOA 1 OA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H2B 1 N2B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H8C 1 C8C CONECT H7C 1 C7C CONECT H6C 1 C6C CONECT H2C 1 N2C CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT HOD 1 OD END HET E96 50 HETNAM E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZ HETNAM 2 E96 OLE-2-YL-[4-HYDROXY-BENZENE] FORMUL E96 C26 H18 N4 O2 RESIDUE E97 84 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 N16 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 N18 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 N13 CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 N15 CONECT N13 3 C10 C14 H13 CONECT C14 3 N13 N15 C19 CONECT N15 2 C12 C14 CONECT N16 2 C2 C17 CONECT C17 3 N16 N18 C25 CONECT N18 3 C6 C17 H18 CONECT C19 3 C14 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 O36 CONECT C23 3 C19 C24 H23 CONECT C24 3 C22 C23 H24 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 C43 C44 CONECT O36 2 C22 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 N40 H391 H392 CONECT N40 3 C39 C41 C42 CONECT C41 4 N40 H411 H412 H413 CONECT C42 4 N40 H421 H422 H423 CONECT C43 4 N35 H431 H432 H433 CONECT C44 4 N35 H441 H442 H443 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET E97 84 HETNAM E97 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[ HETNAM 2 E97 5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL- HETNAM 3 E97 AMINE FORMUL E97 C36 H40 N6 O2 RESIDUE E9P 30 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 CAA H141 H142 CONECT CAA 4 C14 HAA1 HAA2 HAA3 CONECT O16 2 C2 H16 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H16 1 O16 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET E9P 30 HETNAM E9P 5-ETHYL-2-PHENOXYPHENOL FORMUL E9P C14 H14 O2 RESIDUE E9Z 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAO CONECT C5 3 C4 C6 CL5 CONECT C6 3 N1 C5 H6 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAC 3 CAE CAS HAC CONECT CAD 3 CAF CAS HAD CONECT CAE 3 CAC CAT HAE CONECT CAF 3 CAD CAT HAF CONECT CAH 4 CAI OAP HAH HAHA CONECT CAI 4 CAH OAQ HAI HAIA CONECT CAJ 4 CAK CAW HAJ HAJA CONECT CAK 4 CAJ CAW HAK HAKA CONECT NAN 3 C2 CAS HNAN CONECT NAO 3 C4 CAW HNAO CONECT OAP 2 CAA CAH CONECT OAQ 2 CAI CAT CONECT CAS 3 CAC CAD NAN CONECT CAT 3 CAE CAF OAQ CONECT CAW 4 CAJ CAK NAO HAW CONECT CL5 1 C5 CONECT H6 1 C6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HNAO 1 NAO CONECT HAW 1 CAW END HET E9Z 42 HETNAM E9Z 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phen HETNAM 2 E9Z yl]pyrimidine-2,4-diamine FORMUL E9Z C16 H19 Cl1 N4 O2 RESIDUE EA1 17 CONECT N7 2 C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT N9 3 C8 C4 HN9 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 C11 CONECT C11 3 N6 C10 H11 CONECT N1 3 C6 C10 C2 CONECT C10 3 C11 N1 H10 CONECT C2 3 N3 N1 H2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 END HET EA1 17 HETSYN EA1 1,N6-ETHENOADENINE HETNAM EA1 3H-IMIDAZO[2,1-I]PURINE FORMUL EA1 C7 H5 N5 RESIDUE EA2 21 CONECT O1P 2 P1 H1P CONECT O2P 1 P1 CONECT P1 4 O1P O2P O4P O3P CONECT O4P 2 P1 P2 CONECT O5P 2 P2 H5P CONECT O6P 1 P2 CONECT P2 4 O4P O5P O6P O7P CONECT O7P 2 P2 C1 CONECT C1 4 O7P C2 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 HN31 HN32 CONECT O3P 2 P1 H3P xxCONECT H1P 1 O1P xxCONECT H5P 1 O5P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 xxCONECT H3P 1 O3P END HET EA2 21 HETNAM EA2 AMINOETHANOLPYROPHOSPHATE FORMUL EA2 C2 H9 N1 O7 P2 RESIDUE EA4 35 CONECT C 3 O CA OAN CONECT N 3 CA CAO HN CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 CAI HAAA HAAB HAAC CONECT NAB 3 CAQ HNAB HNAA CONECT OAC 1 CAO CONECT CAE 3 CAG CAQ HAE CONECT CAF 3 CAH CAQ HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 4 CAA OAN HAI HAIA CONECT CAK 4 NAM CAR HAK HAKA CONECT NAM 3 CAK CAO HNAM CONECT OAN 2 C CAI CONECT CAO 3 N OAC NAM CONECT CAQ 3 NAB CAE CAF CONECT CAR 3 CAG CAH CAK CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAM 1 NAM END HET EA4 35 HETNAM EA4 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate FORMUL EA4 C12 H17 N3 O3 RESIDUE EA5 46 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A C HN4A CONECT N4 3 CA HN41 HN42 CONECT CA 4 N4 C CB HA CONECT C 4 N4A CA H1 H2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET EA5 46 HETNAM EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M HETNAM 2 EA5 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL EA5 C13 H22 N3 O7 P1 RESIDUE EAA 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 CL2 C4 CONECT CL2 1 C3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C8 H111 H112 CONECT C12 4 O2 C13 H121 H122 CONECT C13 3 C12 O OXT CONECT O 1 C13 CONECT OXT 2 C13 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET EAA 31 HETNAM EAA ETHACRYNIC ACID FORMUL EAA C13 H12 Cl2 O4 RESIDUE EAB 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 HG2 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE CG1 NG CONECT CG1 3 CB CD1 HG1 CONECT NG 2 CD1 NI CONECT NI 2 NG CI CONECT CI 3 NI CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 CM CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C HM3 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HG1 1 CG1 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HJ1 1 CJ1 CONECT HM3 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET EAB 35 HETNAM EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A HETNAM 2 EAB CID FORMUL EAB C15 H15 N3 O2 RESIDUE EAC 19 CONECT C4 4 C9 H1 H2 H3 CONECT C9 4 C4 O5 H4 H5 CONECT O5 2 C9 C10 CONECT C10 3 O5 O6 C15 CONECT O6 1 C10 CONECT C13 4 C14 H6 H7 H8 CONECT C14 3 C13 O8 C15 CONECT O8 1 C14 CONECT C15 4 C10 C14 H9 H10 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C15 END HET EAC 19 HETNAM EAC ethyl 3-oxobutanoate FORMUL EAC C6 H10 O3 RESIDUE EAD 90 CONECT P1 4 O1 O2 O3 O7 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 O4 C4 N1 H5 CONECT N1 3 C5 C6 C10 CONECT C6 3 N1 N2 H6 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C10 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 HN31 HN32 CONECT N4 2 C8 C9 CONECT C9 3 N4 N5 H9 CONECT N5 2 C9 C10 CONECT C10 3 N1 C7 N5 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 1 P2 CONECT O9 2 P2 HO9 CONECT O10 2 P2 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O11 C13 H12 CONECT O11 2 C12 C15 CONECT C13 4 C12 O12 C14 H1 CONECT O12 2 C13 H7 CONECT C14 4 C13 O13 C15 H14 CONECT O13 2 C14 H13 CONECT C15 4 O11 C14 N6 H15 CONECT N6 3 C15 C16 C21 CONECT C16 3 N6 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 O14 N7 CONECT O14 1 C18 CONECT N7 3 C18 HN71 HN72 CONECT C19 4 C17 C20 C22 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 C19 O15 C25 CONECT O15 1 C22 CONECT N8 2 C23 C27 CONECT C23 3 N8 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C22 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 N8 C26 C28 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 xxCONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H9 1 C9 xxCONECT HO9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT H7 1 O12 CONECT H14 1 C14 CONECT H13 1 O13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET EAD 90 HETSYN EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEO HETSYN 2 EAD TIDE HETNAM EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISON HETNAM 2 EAD ICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURA HETNAM 3 EAD N-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)- HETNAM 4 EAD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIP HETNAM 5 EAD HOSPHATE FORMUL EAD C29 H36 N8 O15 P2 RESIDUE EAG 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C9 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT C9 4 O1 C10 H9 H9A CONECT C10 4 C9 N10 H10 H10A CONECT N10 3 C10 HN10 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT HN1A 1 N10 END HET EAG 38 HETSYN EAG 2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE HETNAM EAG 2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyrano HETNAM 2 EAG side FORMUL EAG C10 H20 N2 O6 RESIDUE EAH 55 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 O3 C6 H5 CONECT O3 2 C5 HO3 CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET EAH 55 HETNAM EAH (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic HETNAM 2 EAH acid FORMUL EAH C20 H32 O3 RESIDUE EAL 49 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N2 3 C5 C8 C1 CONECT C5 4 N2 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N2 C7 H8C1 H8C2 CONECT C9 3 O4 O5 C5 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT O1 1 C1 CONECT C1 3 N2 O1 C2 CONECT C2 4 C1 C10 HA N1 CONECT C10 4 C2 H101 H102 H103 CONECT HA 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT N1 3 C2 C4 H1 CONECT C3 3 C4 O2 O3 CONECT C4 4 N1 C3 C14 HB CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT C14 4 C4 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H1 1 N1 CONECT H2 1 O2 CONECT HB 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET EAL 49 HETSYN EAL ENALAPRILAT INHIBITOR HETNAM EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANO HETNAM 2 EAL YL)-L-PROLINE FORMUL EAL C18 H24 N2 O5 RESIDUE EAM 52 CONECT CL 1 C10 CONECT C10 3 CL C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 N2 C13 CONECT N2 2 C6 C5 CONECT C13 3 C6 C19 C14 CONECT C19 3 C13 C18 N3 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C15 H17 CONECT C15 3 C17 O2 C14 CONECT O2 2 C15 C16 CONECT C16 4 O2 H16 H16A H16B CONECT C14 3 C13 C15 H14 CONECT N3 3 C19 C22 C20 CONECT C22 3 N3 N5 C5 CONECT N5 2 C22 N4 CONECT N4 2 N5 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT C5 4 N2 C22 C4 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 3 C4 O1 N1 CONECT O1 1 C3 CONECT N1 3 C3 C2 HN1 CONECT C2 4 N1 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT H9 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET EAM 52 HETNAM EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4 HETNAM 2 EAM ]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetami HETNAM 3 EAM de FORMUL EAM C22 H22 Cl1 N5 O2 RESIDUE EAP 14 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT O4 2 P C1 CONECT P 4 O1 O2 O3 O4 CONECT C1 3 O4 C2 H11 CONECT C2 3 C1 N3 H21 CONECT N3 3 C2 HN31 HN32 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET EAP 14 HETNAM EAP 2-AMINO-VINYL-PHOSPHATE FORMUL EAP C2 H6 N1 O4 P1 RESIDUE EAT 32 CONECT OAD 2 CAG H1 CONECT CAG 4 OAD CAA CAE H2 CONECT CAA 4 CAG OAC CAF H3 CONECT OAC 2 CAA H4 CONECT CAF 4 CAA CAB NAH H5 CONECT CAB 4 CAF H6 H7 H8 CONECT NAH 3 CAF CAE H9 CONECT CAE 4 CAG NAH CAP H11 CONECT CAP 3 CAE NAQ NAO CONECT NAQ 3 CAP CAM H12 CONECT CAM 3 NAQ CAN CAL CONECT CAN 3 CAM CAI H13 CONECT CAI 3 CAN CAJ H14 CONECT CAJ 3 CAI CAK H15 CONECT CAK 3 CAJ CAL H16 CONECT CAL 3 CAM CAK NAO CONECT NAO 2 CAP CAL CONECT H1 1 OAD CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 OAC CONECT H5 1 CAF CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 NAH CONECT H11 1 CAE CONECT H12 1 NAQ CONECT H13 1 CAN CONECT H14 1 CAI CONECT H15 1 CAJ CONECT H16 1 CAK END HET EAT 32 HETNAM EAT (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolid HETNAM 2 EAT ine-3,4-diol FORMUL EAT C12 H15 N3 O2 RESIDUE EB1 79 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 H25 CONECT C27 4 C25 C26 C28 O3 CONECT O1 2 C1 HO1 CONECT C26 4 C27 C31 H261 H262 CONECT C28 4 C27 C30 H281 H282 CONECT O3 2 C27 HO3 CONECT C30 4 C28 H301 H302 H303 CONECT C31 4 C26 H311 H312 H313 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO1 1 O1 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO3 1 O3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET EB1 79 HETSYN EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A HETSYN 2 EB1 -METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYL HETSYN 3 EB1 ENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIHO HETSYN 4 EB1 MO-1ALPHA,25-DIHYDROXYVITAMIN D3 HETNAM EB1 SEOCALCITOL FORMUL EB1 C30 H46 O3 RESIDUE EB4 75 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N1 3 C19 C22 HN1 CONECT C5 3 O5 C2 C8 CONECT C4 3 O4 C1 C7 CONECT C1 3 C4 C16 O1 CONECT C2 3 C5 O2 C17 CONECT C6 3 O6 C9 C3 CONECT C8 3 C5 C11 H8 CONECT N2 3 C23 C20 HN2 CONECT C9 3 C6 C12 H9 CONECT C10 3 C7 C13 H10 CONECT O3 2 C3 HO3 CONECT N3 3 C24 C21 HN3 CONECT C16 3 C1 C13 C19 CONECT C7 3 C4 C10 H7 CONECT C3 3 C6 O3 C18 CONECT C11 3 C8 C14 H11 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT C12 3 C9 C15 H12 CONECT C15 3 C12 C18 H15 CONECT C14 3 C11 C17 H14 CONECT C13 3 C10 C16 H13 CONECT O7 1 C19 CONECT C19 3 N1 C16 O7 CONECT C22 4 N1 C25 C28 H22 CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 C30 CONECT C30 4 O15 C24 H30 H30A CONECT C24 4 N3 C30 C27 H24 CONECT C21 3 N3 C18 O9 CONECT C18 3 C3 C15 C21 CONECT O9 1 C21 CONECT C27 3 C24 O12 O14 CONECT O12 1 C27 CONECT C28 4 C22 O13 H28 H28A CONECT O13 2 C28 C26 CONECT C26 3 O13 O11 C23 CONECT O11 1 C26 CONECT C23 4 N2 C26 C29 H23 CONECT C29 4 C23 O14 H29 H29A CONECT O14 2 C27 C29 CONECT C20 3 N2 O8 C17 CONECT O8 1 C20 CONECT C17 3 C2 C14 C20 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 END HET EB4 75 HETSYN EB4 Enterobactin HETNAM EB4 N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclodo HETNAM 2 EB4 decane-3,7,11-triyl]tris(2,3-dihydroxybenzamide) FORMUL EB4 C30 H27 N3 O15 RESIDUE EBC 22 CONECT O10 1 C2 CONECT C2 3 O10 C1 N3 CONECT C1 4 C2 H1 I2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H5 H6 CONECT C5 4 C4 N6 H7 H8 CONECT N6 3 C5 C7 H9 CONECT C7 3 N6 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 H10 I H12 CONECT H1 1 C1 CONECT I2 1 C1 CONECT H3 1 C1 CONECT H4 1 N3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N6 CONECT H10 1 C8 CONECT I 1 C8 CONECT H12 1 C8 END HET EBC 22 HETNAM EBC N,N'-ethane-1,2-diylbis(2-iodoacetamide) FORMUL EBC C6 H10 I2 N2 O2 RESIDUE EBD 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAI CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 H6 CONECT NAG 3 C4 CAH HNAG CONECT CAH 3 NAG NAP CAS CONECT NAI 3 C2 CAJ HNAI CONECT CAJ 3 NAI CAK CAO CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN CAV CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAJ CAN HAO CONECT NAP 2 CAH NAQ CONECT NAQ 3 NAP CAR HNAQ CONECT CAR 3 NAQ CAS CAT CONECT CAS 3 CAH CAR HAS CONECT CAT 4 CAR CAU CAW HAT CONECT CAU 4 CAT CAW HAU HAUA CONECT CAV 4 CAM CAY HAV HAVA CONECT CAW 4 CAT CAU HAW HAWA CONECT CAX 4 C5 HAX HAXA HAXB CONECT CAY 2 CAV NAZ CONECT NAZ 1 CAY CONECT H6 1 C6 CONECT HNAG 1 NAG CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAQ 1 NAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX END HET EBD 45 HETNAM EBD [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylp HETNAM 2 EBD yrimidin-2-yl}amino)phenyl]acetonitrile FORMUL EBD C19 H19 N7 RESIDUE EBG 35 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O9 H101 H102 CONECT O9 2 C9 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET EBG 35 HETSYN EBG 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN- HETNAM 2 EBG 3,4,5-TRIOL FORMUL EBG C10 H18 O7 RESIDUE EBH 12 CONECT C02 4 C03 H1 H2 H3 CONECT C03 4 C02 O04 C05 H4 CONECT O04 2 C03 H5 CONECT C05 4 C03 BR6 H6 H7 CONECT BR6 1 C05 CONECT H1 1 C02 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 O04 CONECT H6 1 C05 CONECT H7 1 C05 END HET EBH 12 HETNAM EBH (2S)-1-bromopropan-2-ol FORMUL EBH C3 H7 Br1 O1 RESIDUE EBI 58 CONECT N1 3 C2 N5 HN1 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C7 CONECT N5 2 N1 C4 CONECT N6 3 C2 C15 HN6 CONECT C7 4 C4 C8 C9 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C7 C8 H9 H9A CONECT C10 3 C11 N14 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C15 CONECT N14 3 C10 C13 N17 CONECT C15 3 N6 C13 N16 CONECT N16 2 C15 C18 CONECT N17 2 N14 C18 CONECT C18 3 N16 N17 N23 CONECT C19 4 C20 N23 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 N23 C24 C27 CONECT N23 3 C18 C19 C22 CONECT C24 3 C22 N25 O26 CONECT N25 3 C24 C28 HN25 CONECT O26 1 C24 CONECT C27 4 C22 H27 H27A H27B CONECT C28 3 N25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 N32 F34 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H33 CONECT F34 1 C31 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT HN1 1 N1 END HET EBI 58 HETSYN EBI BMS-754807 HETNAM EBI 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1- HETNAM 2 EBI f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methy HETNAM 3 EBI l-L-prolinamide FORMUL EBI C23 H24 F1 N9 O1 RESIDUE EBM 25 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 4 N C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET EBM 25 HETNAM EBM 2-iodo-N-(1-methylethyl)benzamide FORMUL EBM C10 H12 I1 N1 O1 RESIDUE EBN 87 CONECT CBE 3 OBF CBG NBD CONECT OBF 1 CBE CONECT CBG 4 CBE CBH HBG HBGA CONECT CBH 3 CBG CBI CBO CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CLL CBM CONECT CLL 1 CBK CONECT CBM 3 CBK CLN CBO CONECT CLN 1 CBM CONECT CBO 3 CBH CBM HBO CONECT NBD 3 CBE CAX HNBD CONECT CAX 4 NBD CAV CAY HAX CONECT CAV 3 CAX OAW N CONECT OAW 1 CAV CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBAA HBAB CONECT CBB 4 CBA NBC HBB HBBA CONECT NBC 3 CBB HNBC HNBA CONECT N 3 CAV CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAL CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE HNZ HNZA CONECT CAA 4 CAB CAJ HAA HAAA CONECT CAB 4 CAA NAC CAG HAB CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC NAE NAF CONECT NAE 3 CAD HNAE HNAA CONECT NAF 2 CAD HNAF CONECT CAG 4 CAB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAK HAI CONECT CAJ 4 CAA CAI HAJ HAJA CONECT CAK 4 CAI NAL HAK HAKA CONECT NAL 3 C CAK HNAL CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBO 1 CBO CONECT HNBD 1 NBD CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HNBC 1 NBC CONECT HNBA 1 NBC CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HNAF 1 NAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL END HET EBN 87 HETSYN EBN 3,4-dichlorophenylacetyl-Lys-Lys-GCMA HETNAM EBN (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclo HETNAM 2 EBN hexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorop HETNAM 3 EBN henyl)acetamido)hexanamide FORMUL EBN C28 H46 Cl2 N8 O3 RESIDUE EBP 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 P H71 H72 CONECT C8 4 C4 H81 H82 H83 CONECT C9 4 C10 O1 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C12 O2 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT P 4 C7 O1 O2 O3 CONECT O1 2 C9 P CONECT O2 2 C11 P CONECT O3 1 P CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET EBP 35 HETNAM EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE FORMUL EBP C12 H19 O3 P1 RESIDUE EBQ 35 CONECT O17 2 C9 C16 CONECT C9 4 O17 C16 C8 H9 CONECT C16 4 O17 C9 H161 H162 CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 O1 H7A H7B CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET EBQ 35 HETSYN EBQ 3R,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EBQ 2-[(2R)-OXIRAN-2-YL]ETHYL ALPHA-D-GLUCOPYRANOSIDE FORMUL EBQ C10 H18 O7 RESIDUE EBS 50 CONECT C1 3 C2 C3 S9 CONECT C2 3 C1 C4 N7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 S26 CONECT C6 3 C4 C5 H6 CONECT N7 3 C2 C8 C24 CONECT C8 3 N7 S9 N20 CONECT S9 2 C1 C8 CONECT C10 3 C11 C12 S18 CONECT C11 3 C10 C13 N16 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 S23 CONECT C15 3 C13 C14 H15 CONECT N16 3 C11 C17 C21 CONECT C17 3 N16 S18 N19 CONECT S18 2 C10 C17 CONECT N19 2 C17 N20 CONECT N20 2 C8 N19 CONECT C21 4 N16 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT S23 4 C14 O39 O48 O49 CONECT C24 4 N7 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT S26 4 C5 O45 O46 O47 CONECT O39 2 S23 H39 CONECT O45 1 S26 CONECT O46 1 S26 CONECT O47 2 S26 H47 CONECT O48 1 S23 CONECT O49 1 S23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H39 1 O39 CONECT H47 1 O47 END HET EBS 50 HETNAM EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3 HETNAM 2 EBS H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM FORMUL EBS C18 H18 N4 O6 S4 RESIDUE EBT 46 CONECT C 3 O CA OXT CONECT N 3 CA CAM HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT OAA 2 CAK HOAA CONECT OAB 1 CAM CONECT NAF 3 CAJ HNAF HNAA CONECT CAJ 4 NAF CAK CAL HAJ CONECT CAK 4 OAA CAJ CAM HAK CONECT CAL 4 CAJ CAP HAL HALA CONECT CAM 3 N OAB CAK CONECT CAP 3 CAL CAR CAS CONECT CAR 3 CAP CAT HAR CONECT CAS 3 CAP CAU HAS CONECT CAT 3 CAR CAV HAT CONECT CAU 3 CAS CAV HAU CONECT CAV 3 CAT CAU HAV CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HOAA 1 OAA CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HOXT 1 OXT END HET EBT 46 HETSYN EBT Epibestatin HETNAM EBT N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucin HETNAM 2 EBT e FORMUL EBT C16 H24 N2 O4 RESIDUE EBW 68 CONECT C1 3 C2 C5 O1 CONECT C2 4 C1 C6 H22 H21 CONECT C5 4 C1 C13 H52 H51 CONECT C6 4 C2 C7 H62 H61 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 C12 H11 CONECT N1 4 C17 C20 C21 C22 CONECT N2 4 C10 C24 C25 C26 CONECT C12 3 C7 C11 H12 CONECT C13 4 C5 C14 H132 H131 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 N1 H203 H202 H201 CONECT C21 4 N1 H213 H212 H211 CONECT C22 4 N1 C23 H222 H221 CONECT C23 3 C22 C29 H23 CONECT C24 4 N2 C27 H242 H241 CONECT C25 4 N2 H253 H252 H251 CONECT C26 4 N2 H263 H262 H261 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 H282 H281 CONECT C29 3 C23 H292 H291 CONECT O1 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H263 1 C26 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H27 1 C27 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 END HET EBW 68 HETNAM EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENT HETNAM 2 EBW YL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM FORMUL EBW C27 H38 N2 O1 2+ RESIDUE EC2 56 CONECT O23 2 C21 H23 CONECT C21 3 O23 O22 C28 CONECT O22 1 C21 CONECT C28 4 C21 C29 N27 H28 CONECT C29 4 C28 C6 S30 H29 CONECT C6 3 C29 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT S30 2 C29 C22 CONECT N27 3 C28 C26 C22 CONECT C26 3 N27 O26 C25 CONECT O26 1 C26 CONECT C22 3 S30 N27 C23 CONECT C23 3 C22 C18 C24 CONECT C18 4 C23 C20 C19 H18 CONECT C20 4 C18 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT C24 3 C23 C25 C17 CONECT C25 3 C26 C24 H25 CONECT C17 4 C24 C16 H171 H172 CONECT C16 3 C17 C7 C15 CONECT C7 3 C16 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C16 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H23 1 O23 END HET EC2 56 HETNAM EC2 (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2 HETNAM 2 EC2 -PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-C HETNAM 3 EC2 ARBOXYLIC ACID FORMUL EC2 C28 H23 N1 O3 S1 RESIDUE EC5 59 CONECT O26 1 C26 CONECT C26 3 O26 N27 C25 CONECT N27 3 C26 C28 C22 CONECT C28 4 N27 C29 C21 H28 CONECT C29 4 C28 C6 H291 H292 CONECT C6 3 C29 C5 C1 CONECT C5 3 C6 C4 HA CONECT C4 3 C5 C3 HC CONECT C3 3 C4 C2 HD CONECT C2 3 C3 C1 HE CONECT C1 3 C6 C2 HB CONECT C21 3 C28 O23 O22 CONECT O23 2 C21 H23 CONECT O22 1 C21 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 C17 CONECT C23 3 C24 C18 C22 CONECT C18 4 C23 C20 C19 H18 CONECT C20 4 C18 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT C22 3 N27 C23 S30 CONECT S30 2 C22 O56 CONECT O56 2 S30 H56 CONECT C17 4 C24 C16 H171 H172 CONECT C16 3 C17 C7 C15 CONECT C7 3 C16 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C16 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HA 1 C5 CONECT HB 1 C1 CONECT HC 1 C4 CONECT HD 1 C3 CONECT HE 1 C2 CONECT H23 1 O23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H56 1 O56 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H28 1 C28 END HET EC5 59 HETNAM EC5 (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN HETNAM 2 EC5 -1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC A HETNAM 3 EC5 CID FORMUL EC5 C28 H25 N1 O4 S1 RESIDUE ECA 69 CONECT O20 2 C17 H20 CONECT C17 3 O20 C18 C16 CONECT C18 3 C17 O19 C13 CONECT O19 2 C18 H19 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C11 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C2 H9C1 H9C2 CONECT C2 3 C9 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C8 4 C4 N21 H8C1 H8C2 CONECT N21 3 C8 C22 H21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O31 C29 CONECT O31 2 C28 H31 CONECT C29 3 C24 C28 O30 CONECT O30 2 C29 H30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N32 H7C1 H7C2 CONECT N32 3 C7 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 3 C33 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 O42 C40 CONECT O42 2 C39 H42 CONECT C40 3 C35 C39 O41 CONECT O41 2 C40 H41 CONECT H20 1 O20 CONECT H19 1 O19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H10 1 N10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H21 1 N21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H31 1 O31 CONECT H30 1 O30 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H32 1 N32 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H42 1 O42 CONECT H41 1 O41 END HET ECA 69 HETNAM ECA N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-D HETNAM 2 ECA IHYDROXYBENZAMIDE) FORMUL ECA C30 H27 N3 O9 RESIDUE ECC 21 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 NE2 CONECT CG 4 CB CD HG HGA CONECT OE1 1 CD CONECT NE2 3 CD HNE2 HNEA CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNE2 1 NE2 CONECT HNEA 1 NE2 END HET ECC 21 HETNAM ECC (4S)-4-amino-5-hydroxypentanamide FORMUL ECC C5 H12 N2 O2 RESIDUE ECD 23 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C06 H04 H04A CONECT C06 4 C04 C07 H06 H06A CONECT C07 4 C06 C08 N12 H07 CONECT C08 4 C07 N09 H08 H08A CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 HN11 HN1A CONECT N12 3 C07 C10 HN12 CONECT HO01 1 O01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H08A 1 C08 CONECT HN09 1 N09 CONECT HN12 1 N12 END HET ECD 23 HETNAM ECD (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium FORMUL ECD C6 H12 N3 O2 1+ RESIDUE ECG 31 CONECT C21 4 C24 C18 H211 H212 CONECT C24 4 C21 C26 N12 H24 CONECT C26 4 C24 C29 H261 H262 CONECT C29 4 C26 O1 C8 H29 CONECT O1 2 C29 HO1 CONECT C18 4 C21 C10 H181 H182 CONECT C10 4 C18 N12 C8 H10 CONECT N12 3 C24 C10 C14 CONECT C8 4 C29 C10 C6 H8 CONECT C6 3 C8 O5 O7 CONECT O5 2 C6 C1 CONECT C1 4 O5 H11 H12 H13 CONECT O7 1 C6 CONECT C14 4 N12 H141 H142 H143 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET ECG 31 HETSYN ECG ECGONINE METHYL ESTER HETNAM ECG 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXY HETNAM 2 ECG LIC ACID METHYL ESTER FORMUL ECG C10 H17 N1 O3 RESIDUE ECH 95 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C25 C29 C39 C40 CONECT C31 4 C1 H31 H31A H31B CONECT C32 4 C1 H32 H32A H32B CONECT C33 4 C5 H33 H33A H33B CONECT C34 4 C9 H34 H34A H34B CONECT C35 4 C13 H35 H35A H35B CONECT C36 4 C18 H36 H36A H36B CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C26 H38 H38A H38B CONECT C39 4 C30 H39 H39A H39B CONECT C40 4 C30 H40 H40A H40B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET ECH 95 HETSYN ECH echinenone HETNAM ECH beta,beta-caroten-4-one FORMUL ECH C40 H54 O1 RESIDUE ECL 39 CONECT C1 3 C2 C8 C10 CONECT N1 3 C3 C7 C19 CONECT C2 3 C1 C13 H2 CONECT CL2 1 C11 CONECT C3 3 N1 N19 H3 CONECT CL4 1 C14 CONECT C5 3 C14 C21 H5 CONECT C6 3 C7 N19 H6 CONECT C7 3 N1 C6 H7 CONECT C8 4 C1 O20 H8 H8A CONECT CL8 1 C16 CONECT C9 3 C10 C11 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 CL2 C9 C13 CONECT C13 3 C2 C11 H13 CONECT C14 3 CL4 C5 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 CL8 C15 C17 CONECT C17 3 C16 C20 C21 CONECT C19 4 N1 C20 H19 H19A CONECT N19 2 C3 C6 CONECT C20 4 C17 C19 O20 H20 CONECT O20 2 C8 C20 CONECT C21 3 C5 C17 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET ECL 39 HETSYN ECL R-Econazole HETNAM ECL 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e HETNAM 2 ECL thyl]-1H-imidazole FORMUL ECL C18 H15 Cl3 N2 O1 RESIDUE ECN 39 CONECT C1 3 C2 C10 C8 CONECT C2 3 C1 C13 H2 CONECT CL4 1 C14 CONECT C6 3 C7 N19 H6 CONECT C7 3 C6 N1 H7 CONECT C9 3 C10 C11 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C9 CL2 C13 CONECT CL2 1 C11 CONECT C14 3 CL4 C15 C5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL8 CONECT C17 3 C16 C21 H17 CONECT CL8 1 C16 CONECT N19 2 C6 C3 CONECT C19 4 C20 N1 H191 H192 CONECT C20 4 C19 O20 C5 H20 CONECT O20 2 C20 C8 CONECT C5 3 C14 C20 C21 CONECT N1 3 C7 C19 C3 CONECT C3 3 N19 N1 H3 CONECT C8 4 C1 O20 H8C1 H8C2 CONECT C13 3 C2 C11 H13 CONECT C21 3 C17 C5 H21 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 END HET ECN 39 HETSYN ECN S-Econazole HETNAM ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)E HETNAM 2 ECN THYL]-1H-IMIDAZOLE FORMUL ECN C18 H15 Cl3 N2 O1 RESIDUE ECO 51 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 N19 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 H17O CONECT C18 4 C13 H181 H182 H183 CONECT N19 2 C6 O19 CONECT O19 2 N19 C19 CONECT C19 4 O19 C20 H191 H192 CONECT C20 3 C19 O20 O21 CONECT O20 2 C20 H20 CONECT O21 1 C20 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H17O 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 END HET ECO 51 HETNAM ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME FORMUL ECO C20 H25 N1 O5 RESIDUE ECQ 28 CONECT OAD 1 CD2 CONECT CD2 3 OAD CG NAH CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG CAE HD11 HD12 CONECT CAE 4 CD1 NAH HAE1 HAE2 CONECT NAH 3 CD2 CAE HAH CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 4 CA O CMK H CONECT O 2 C HO CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT H 1 C CONECT HO 1 O END HET ECQ 28 HETNAM ECQ (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE FORMUL ECQ C8 H16 N2 O2 RESIDUE ECS 45 CONECT C1 3 C10 C2 H1 CONECT C10 3 C1 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O17 2 C17 HA CONECT O3 2 C3 H3 CONECT O2 2 C2 H2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 O17 CONECT H2 1 O2 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET ECS 45 HETNAM ECS 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE FORMUL ECS C18 H24 O3 RESIDUE ECT 97 CONECT C1 4 C2 O27 H11A H12A CONECT C2 4 C1 C3 N22 H2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 O5 C8 CONECT O5 2 C4 C6 CONECT C6 4 O5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 3 C4 O7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 H11 H12 H13 CONECT C14 3 C9 O15 C19 CONECT O15 2 C14 C16 CONECT C16 3 O15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C3 C14 C20 CONECT C20 4 C19 C21 S H20 CONECT C21 4 C20 N22 C44 H21 CONECT N22 3 C2 C21 C40 CONECT S 2 C20 C23 CONECT C23 4 S C24 H231 H232 CONECT C24 4 C23 C25 C28 N39 CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C1 C25 CONECT C28 3 C24 C29 C36 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 C33 CONECT O31 2 C30 C32 CONECT C32 4 O31 H321 H322 H323 CONECT C33 3 C30 O34 C35 CONECT O34 2 C33 H34 CONECT C35 3 C33 C36 H35 CONECT C36 3 C28 C35 C37 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C24 C38 H39 CONECT C40 4 N22 O40 C41 H40 CONECT O40 2 C40 H42 CONECT C41 4 C40 N42 C54 H41 CONECT N42 3 C41 C43 C44 CONECT C43 4 N42 H431 H432 H433 CONECT C44 4 C21 N42 C45 H44 CONECT C45 3 C44 C46 C53 CONECT C46 3 C45 O47 C47 CONECT O47 2 C46 H47 CONECT C47 3 C46 O48 C50 CONECT O48 2 C47 C49 CONECT C49 4 O48 H491 H492 H493 CONECT C50 3 C47 C51 C52 CONECT C51 4 C50 H511 H512 H513 CONECT C52 3 C50 C53 H52 CONECT C53 3 C45 C52 C54 CONECT C54 4 C41 C53 H541 H542 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 O34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H42 1 O40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H44 1 C44 CONECT H47 1 O47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H52 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 END HET ECT 97 HETNAM ECT ECTEINASCIDIN 743 FORMUL ECT C39 H43 N3 O11 S1 RESIDUE ECX 20 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SC HB2 HB3 CONECT SC 2 CB CD CONECT CD 4 SC CE HD HDA CONECT CE 4 CD HE HEA HEB CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HXT 1 OXT END HET ECX 20 HETNAM ECX S-ethyl-L-cysteine FORMUL ECX C5 H11 N1 O2 S1 RESIDUE ED1 101 CONECT NAE 1 CAK CONECT CAK 2 NAE CBN CONECT CBN 3 CAK CAQ CAR CONECT CAQ 3 CBN CAU HAQ CONECT CAU 3 CAQ CBQ HAU CONECT CAR 3 CBN CAV HAR CONECT CAV 3 CAR CBQ HAV CONECT CBQ 3 CAU CAV NBW CONECT NBW 3 CBQ CBH CBF CONECT CBH 4 NBW CBR HBH HBHA CONECT CBR 3 CBH NBY CAW CONECT NBY 3 CBR CAA CAX CONECT CAA 4 NBY HAA HAAA HAAB CONECT CAX 3 NBY NBJ HAX CONECT NBJ 2 CAX CAW CONECT CAW 3 CBR NBJ HAW CONECT CBF 4 NBW CBG HBF HBFA CONECT CBG 4 CBF NBX HBG HBGA CONECT NBX 3 CBG CBI SCA CONECT CBI 4 NBX CBU HBI HBIA CONECT CBU 4 CBI CBB CBC HBU CONECT CBB 4 CBU CBD HBB HBBA CONECT CBD 4 CBB NBV HBD HBDA CONECT NBV 3 CBD CBM CBE CONECT CBM 3 NBV OBK OAG CONECT OBK 2 CBM CBZ CONECT CBZ 4 OBK CAB CAD CAC CONECT CAB 4 CBZ HAB HABA HABB CONECT CAD 4 CBZ HAD HADA HADB CONECT CAC 4 CBZ HAC HACA HACB CONECT OAG 1 CBM CONECT CBE 4 NBV CBC HBE HBEA CONECT CBC 4 CBU CBE HBC HBCA CONECT SCA 4 NBX OAI OAH CBT CONECT OAI 1 SCA CONECT OAH 1 SCA CONECT CBT 3 SCA CAT CBS CONECT CAT 3 CBT CAM HAT CONECT CAM 3 CAT CAL HAM CONECT CAL 3 CAM CAS HAL CONECT CAS 3 CAL CBS HAS CONECT CBS 3 CBT CAS CBP CONECT CBP 3 CBS CAY CAP CONECT CAY 3 CBP CBO HAY CONECT CAP 3 CBP CAN HAP CONECT CAN 3 CAP CAO HAN CONECT CAO 3 CAN CBO HAO CONECT CBO 3 CAY CAO CBA CONECT CBA 4 CBO CAZ HBA HBAA CONECT CAZ 4 CBA CBL HAZ HAZA CONECT CBL 3 CAZ OAF OAJ CONECT OAF 1 CBL CONECT OAJ 2 CBL HOAJ CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBU 1 CBU CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HAT 1 CAT CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAY 1 CAY CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HOAJ 1 OAJ END HET ED1 101 HETNAM ED1 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}( HETNAM 2 ED1 2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]am HETNAM 3 ED1 ino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid FORMUL ED1 C40 H48 N6 O6 S1 RESIDUE ED2 62 CONECT CAB 4 NBH HAB HABA HABB CONECT NBH 3 CAB CAQ CBC CONECT CAQ 3 NBH NAX HAQ CONECT NAX 2 CAQ CAP CONECT CAP 3 NAX CBC HAP CONECT CBC 3 NBH CAP CAW CONECT CAW 4 CBC NBE HAW HAWA CONECT NBE 3 CAW CBB CAT CONECT CBB 3 NBE CAN CAO CONECT CAN 3 CBB CAL HAN CONECT CAL 3 CAN CAZ HAL CONECT CAZ 3 CAL CAF CAM CONECT CAF 2 CAZ NAC CONECT NAC 1 CAF CONECT CAM 3 CAZ CAO HAM CONECT CAO 3 CBB CAM HAO CONECT CAT 4 NBE CAU HAT HATA CONECT CAU 4 CAT NBF HAU HAUA CONECT NBF 3 CAU SBI CAV CONECT SBI 4 NBF OAD OAE CBD CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT CBD 3 SBI CAS NAY CONECT CAS 3 CBD NBG HAS CONECT NBG 3 CAS CAA CAR CONECT CAA 4 NBG HAA HAAA HAAB CONECT CAR 3 NBG NAY HAR CONECT NAY 2 CBD CAR CONECT CAV 4 NBF CBA HAV HAVA CONECT CBA 3 CAV CAJ CAK CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CBA CAI HAK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAS 1 CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK END HET ED2 62 HETNAM ED2 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5- HETNAM 2 ED2 yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonam HETNAM 3 ED2 ide FORMUL ED2 C25 H27 N7 O2 S1 RESIDUE ED4 82 CONECT NAF 1 CAJ CONECT CAJ 2 NAF CBE CONECT CBE 3 CAJ CAK CAL CONECT CAK 3 CBE CAM HAK CONECT CAM 3 CAK CBF HAM CONECT CAL 3 CBE CAN HAL CONECT CAN 3 CAL CBF HAN CONECT CBF 3 CAM CAN NBK CONECT NBK 3 CBF CAY CAW CONECT CAY 4 NBK CBG HAY HAYA CONECT CBG 3 CAY NBN CAO CONECT NBN 3 CBG CAB CAP CONECT CAB 4 NBN HAB HABA HABB CONECT CAP 3 NBN NBA HAP CONECT NBA 2 CAP CAO CONECT CAO 3 CBG NBA HAO CONECT CAW 4 NBK CAX HAW HAWA CONECT CAX 4 CAW NBL HAX HAXA CONECT NBL 3 CAX SBP CAZ CONECT SBP 4 NBL CBH OAI OAH CONECT CBH 3 SBP NBB CAR CONECT NBB 2 CBH CAQ CONECT CAQ 3 NBB NBM HAQ CONECT NBM 3 CAQ CAA CAR CONECT CAA 4 NBM HAA HAAA HAAB CONECT CAR 3 CBH NBM HAR CONECT OAI 1 SBP CONECT OAH 1 SBP CONECT CAZ 4 NBL CBI HAZ HAZA CONECT CBI 4 CAZ CAT CAS HBI CONECT CAT 4 CBI CAV HAT HATA CONECT CAV 4 CAT NBJ HAV HAVA CONECT CAS 4 CBI CAU HAS HASA CONECT CAU 4 CAS NBJ HAU HAUA CONECT NBJ 3 CAV CAU CBD CONECT CBD 3 NBJ OAG OBC CONECT OAG 1 CBD CONECT OBC 2 CBD CBO CONECT CBO 4 OBC CAE CAD CAC CONECT CAE 4 CBO HAE HAEA HAEB CONECT CAD 4 CBO HAD HADA HADB CONECT CAC 4 CBO HAC HACA HACB CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAQ 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBI 1 CBI CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC END HET ED4 82 HETNAM ED4 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo HETNAM 2 ED4 l-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)s HETNAM 3 ED4 ulfonyl]amino}methyl)piperidine-1-carboxylate FORMUL ED4 C29 H40 N8 O4 S1 RESIDUE ED5 85 CONECT OAG 1 CBE CONECT CBE 3 OAG OBD NBL CONECT OBD 2 CBE CBP CONECT CBP 4 OBD CAC CAD CAE CONECT CAC 4 CBP HAC HACA HACB CONECT CAD 4 CBP HAD HADA HADB CONECT CAE 4 CBP HAE HAEA HAEB CONECT NBL 3 CBE CAX CAW CONECT CAX 4 NBL CAV HAX HAXA CONECT CAV 4 CAX CBK HAV HAVA CONECT CAW 4 NBL CAU HAW HAWA CONECT CAU 4 CAW CBK HAU HAUA CONECT CBK 4 CAV CAU CBB HBK CONECT CBB 4 CBK NBN HBB HBBA CONECT NBN 3 CBB SBQ CAZ CONECT SBQ 4 NBN OAI OAH CBJ CONECT OAI 1 SBQ CONECT OAH 1 SBQ CONECT CBJ 3 SBQ CAN CBF CONECT CAN 3 CBJ CAL HAN CONECT CAL 3 CAN CAK HAL CONECT CAK 3 CAL CAM HAK CONECT CAM 3 CAK CBF HAM CONECT CBF 3 CBJ CAM CAA CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAZ 4 NBN CAY HAZ HAZA CONECT CAY 4 CAZ NBM HAY HAYA CONECT NBM 3 CAY CBH CBA CONECT CBH 3 NBM CAQ CAR CONECT CAQ 3 CBH CAO HAQ CONECT CAO 3 CAQ CBG HAO CONECT CAR 3 CBH CAP HAR CONECT CAP 3 CAR CBG HAP CONECT CBG 3 CAO CAP CAJ CONECT CAJ 2 CBG NAF CONECT NAF 1 CAJ CONECT CBA 4 NBM CBI HBA HBAA CONECT CBI 3 CBA CAS NBO CONECT CAS 3 CBI NBC HAS CONECT NBC 2 CAS CAT CONECT CAT 3 NBC NBO HAT CONECT NBO 3 CBI CAT CAB CONECT CAB 4 NBO HAB HABA HABB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBK 1 CBK CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET ED5 85 HETNAM ED5 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo HETNAM 2 ED5 l-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]ami HETNAM 3 ED5 no}methyl)piperidine-1-carboxylate FORMUL ED5 C32 H42 N6 O4 S1 RESIDUE ED7 65 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAL CBF CONECT CAL 3 CBA CAJ HAL CONECT CAJ 3 CAL CAK HAJ CONECT CAK 3 CAJ CAQ HAK CONECT CAQ 3 CAK CBF HAQ CONECT CBF 3 CBA CAQ SBJ CONECT SBJ 4 CBF OAD OAE NBH CONECT OAD 1 SBJ CONECT OAE 1 SBJ CONECT NBH 3 SBJ CAX CAW CONECT CAX 4 NBH CBC HAX HAXA CONECT CBC 3 CAX CAM CAN CONECT CAM 3 CBC CAH HAM CONECT CAH 3 CAM CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAN HAI CONECT CAN 3 CBC CAI HAN CONECT CAW 4 NBH CAV HAW HAWA CONECT CAV 4 CAW NBG HAV HAVA CONECT NBG 3 CAV CBD CAY CONECT CBD 3 NBG CAR CAS CONECT CAR 3 CBD CAO HAR CONECT CAO 3 CAR CBB HAO CONECT CBB 3 CAO CAF CAP CONECT CAF 2 CBB NAC CONECT NAC 1 CAF CONECT CAP 3 CBB CAS HAP CONECT CAS 3 CBD CAP HAS CONECT CAY 4 NBG CBE HAY HAYA CONECT CBE 3 CAY CAT NBI CONECT CAT 3 CBE NAZ HAT CONECT NAZ 2 CAT CAU CONECT CAU 3 NAZ NBI HAU CONECT NBI 3 CBE CAU CAB CONECT CAB 4 NBI HAB HABA HABB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET ED7 65 HETNAM ED7 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5- HETNAM 2 ED7 yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide FORMUL ED7 C28 H29 N5 O2 S1 RESIDUE ED8 62 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C37 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 O06 C36 H05 CONECT O06 2 C05 C07 CONECT C07 3 O06 C08 C35 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N11 C34 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 H12 CONECT N13 3 C12 C14 C34 CONECT C14 3 N13 C15 S33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C29 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 4 C24 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT C29 3 C16 C30 S33 CONECT C30 3 C29 N31 O32 CONECT N31 3 C30 HN31 HN3A CONECT O32 1 C30 CONECT S33 2 C14 C29 CONECT C34 3 C10 N13 C35 CONECT C35 3 C07 C34 H35 CONECT C36 4 C05 C37 H36 H36A CONECT C37 4 N02 C36 H37 H37A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN31 1 N31 CONECT HN3A 1 N31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET ED8 62 HETNAM ED8 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl HETNAM 2 ED8 }-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxa HETNAM 3 ED8 mide FORMUL ED8 C26 H25 F3 N4 O3 S1 RESIDUE EDA 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 C10 CONECT C6 3 N1 N6 C5 CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 N6 H11 CONECT N6 2 C6 C11 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EDA 38 HETNAM EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-IND HETNAM 2 EDA ACENE-5'-MONOPHOSPHATE FORMUL EDA C12 H14 N5 O6 P1 RESIDUE EDB 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL66 CONECT C5 3 C4 C6 CL64 CONECT C6 3 C1 C5 N42 CONECT C13 3 C14 N17 C47 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 N36 CONECT N16 3 C15 N17 C23 CONECT N17 3 C13 N16 HN17 CONECT C23 3 N16 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C56 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N36 2 C15 C38 CONECT C38 3 N36 O40 N42 CONECT O40 1 C38 CONECT N42 3 C6 C38 HN42 CONECT C45 3 S46 C49 H45 CONECT S46 2 C45 C47 CONECT C47 3 C13 S46 C48 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT C56 4 C25 C58 H56 H56A CONECT C58 3 C56 O60 N62 CONECT O60 1 C58 CONECT N62 3 C58 HN62 HN6A CONECT CL64 1 C5 CONECT CL66 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN42 1 N42 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN62 1 N62 CONECT HN6A 1 N62 END HET EDB 49 HETNAM EDB 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-t HETNAM 2 EDB hiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetami HETNAM 3 EDB de FORMUL EDB C22 H17 Cl2 N5 O2 S1 RESIDUE EDC 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 N4 C5 CONECT N4 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 N4 C8 H7 CONECT C8 3 N3 C7 H8 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 xxCONECT HOP3 1 OP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 END HET EDC 36 HETSYN EDC 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETSYN 2 EDC imidazo[1,2-c]pyrimidin-5(6H)-one HETNAM EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL EDC C11 H14 N3 O7 P1 RESIDUE EDD 54 CONECT C1 3 C2 C6 N21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 4 C5 C14 H13 H13A CONECT C14 3 C13 N15 O19 CONECT N15 3 C14 HN15 HN1A CONECT O19 1 C14 CONECT N21 3 C1 N23 C26 CONECT N23 3 N21 C24 HN23 CONECT C24 3 N23 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 N40 CONECT C32 4 C24 C34 C36 C38 CONECT C34 4 C32 H34 H34A H34B CONECT C36 4 C32 H36 H36A H36B CONECT C38 4 C32 H38 H38A H38B CONECT N40 2 C26 C42 CONECT C42 3 N40 N43 O48 CONECT N43 3 C42 C44 HN43 CONECT C44 3 N43 C50 C54 CONECT O48 1 C42 CONECT C50 3 C44 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 CL63 CONECT C54 3 C44 C53 CL61 CONECT CL61 1 C54 CONECT CL63 1 C53 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN43 1 N43 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 END HET EDD 54 HETNAM EDD 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]im HETNAM 2 EDD ino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide FORMUL EDD C22 H23 Cl2 N5 O2 RESIDUE EDE 114 CONECT N1 3 C2 C30 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 O42 H3 CONECT C4 3 C3 N5 O43 CONECT N5 3 C4 C6 H5 CONECT C6 4 N5 C7 C45 H6 CONECT C7 3 C6 N8 O44 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C47 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 N50 H13 CONECT C14 4 C13 C15 O51 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O52 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C18 N20 O53 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 N54 N55 CONECT C30 3 N1 C31 O41 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 C34 H32 CONECT N33 3 C32 H331 H332 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O40 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 2 C37 H40 CONECT O41 1 C30 CONECT O42 2 C3 H42 CONECT O43 1 C4 CONECT O44 1 C7 CONECT C45 4 C6 N46 H451 H452 CONECT N46 3 C45 H461 H462 CONECT C47 3 C9 O48 O49 CONECT O48 1 C47 CONECT O49 2 C47 H49 CONECT N50 3 C13 H501 H502 CONECT O51 2 C14 H51 CONECT O52 1 C16 CONECT O53 1 C19 CONECT N54 2 C29 H54 CONECT N55 3 C29 H551 H552 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 CONECT H42 1 O42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 N46 CONECT H462 1 N46 CONECT H49 1 O49 CONECT H501 1 N50 CONECT H502 1 N50 CONECT H51 1 O51 CONECT H54 1 N54 CONECT H551 1 N55 CONECT H552 1 N55 END HET EDE 114 HETNAM EDE EDEINE B FORMUL EDE C34 H59 N11 O10 RESIDUE EDG 20 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' N4' H1'1 H1'2 CONECT N4' 3 C1' C4' HN4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 N4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT HN4' 1 N4' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET EDG 20 HETNAM EDG 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL FORMUL EDG C5 H11 N1 O3 RESIDUE EDM 28 CONECT C23 4 N21 H23 H23A H23B CONECT N21 3 C23 C25 C1 CONECT C25 4 N21 H25 H25A H25B CONECT C1 3 N21 C2 N6 CONECT C2 3 C1 C3 H2 CONECT N6 2 C1 C5 CONECT C5 3 N6 S17 N4 CONECT S17 4 C5 C29 O27 O19 CONECT C29 4 S17 H29 H29A H29B CONECT O27 1 S17 CONECT O19 1 S17 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 C13 CONECT C13 3 C3 C15 H13 CONECT C15 3 C13 H15 H15A CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET EDM 28 HETNAM EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-am HETNAM 2 EDM ine FORMUL EDM C9 H13 N3 O2 S1 RESIDUE EDN 12 CONECT NAA 3 CAB HAA1 HAA2 CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB NAD HAC1 HAC2 CONECT NAD 3 CAC HAD1 HAD2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET EDN 12 HETSYN EDN ETHYLENEDIAMINE HETNAM EDN ETHANE-1,2-DIAMINE FORMUL EDN C2 H8 N2 RESIDUE EDO 10 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET EDO 10 HETSYN EDO ETHYLENE GLYCOL HETNAM EDO 1,2-ETHANEDIOL FORMUL EDO C2 H6 O2 RESIDUE EDP 34 CONECT C1 4 C2 C6 C12 C14 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 S9 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O7 CONECT O7 1 C6 CONECT O8 1 C2 CONECT S9 1 C4 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET EDP 34 HETSYN EDP Thiopental HETNAM EDP 5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine- HETNAM 2 EDP 4,6(1H,5H)-dione FORMUL EDP C11 H18 N2 O2 S1 RESIDUE EDR 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT N2 4 C2 C7 C8 C9 CONECT C7 4 N2 H71 H72 H73 CONECT C8 4 N2 H81 H82 H83 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET EDR 28 HETNAM EDR EDROPHONIUM ION FORMUL EDR C10 H16 N1 O1 1+ RESIDUE EDT 36 CONECT O20 2 C5 H20 CONECT C5 3 O20 O19 C4 CONECT O19 1 C5 CONECT C4 4 C5 N3 H041 H042 CONECT N3 3 C4 C2 C6 CONECT C2 4 N3 C1 H021 H022 CONECT C1 3 C2 O18 O17 CONECT O18 1 C1 CONECT O17 2 C1 H17 CONECT C6 4 N3 C7 H061 H062 CONECT C7 4 C6 N8 H071 H072 CONECT N8 3 C7 C9 C11 CONECT C9 4 N8 C10 H091 H092 CONECT C10 3 C9 O16 O15 CONECT O16 2 C10 H16 CONECT O15 1 C10 CONECT C11 4 N8 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT H20 1 O20 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H17 1 O17 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H091 1 C9 CONECT H092 1 C9 CONECT H16 1 O16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 END HET EDT 36 HETNAM EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO HETNAM 2 EDT }-ACETIC ACID FORMUL EDT C10 H16 N2 O8 RESIDUE EE2 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C14 CONECT C9 3 C8 C12 C15 CONECT C10 3 C5 C7 C17 CONECT C11 3 C6 C12 O28 CONECT C12 3 C9 C11 O27 CONECT C13 3 C7 C14 C19 CONECT C14 3 C8 C13 H14 CONECT C15 3 C9 O23 O25 CONECT C16 3 C21 O24 O26 CONECT C17 4 C10 C19 H171 H172 CONECT C18 4 C20 O27 H181 H182 CONECT C19 4 C13 C17 O29 H19 CONECT C20 4 C18 C22 O28 H20 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT O23 2 C15 H23 CONECT O24 1 C16 CONECT O25 1 C15 CONECT O26 2 C16 H26 CONECT O27 2 C12 C18 CONECT O28 2 C11 C20 CONECT O29 2 C19 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 O26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H29 1 O29 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 END HET EE2 49 HETNAM EE2 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl- HETNAM 2 EE2 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz HETNAM 3 EE2 odioxine-5-carboxylic acid FORMUL EE2 C22 H20 O7 RESIDUE EEA 70 CONECT C1 4 C2 C12 H1 H2 CONECT CL1 1 C20 CONECT C2 4 C1 C3 H4 H5 CONECT O2 1 C12 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 H13 CONECT C12 3 C1 O2 N2 CONECT N12 2 C5 O12 CONECT O12 2 C3 N12 CONECT C18 3 C9 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL1 C19 C21 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 H21 CONECT C23 3 C18 C22 H22 CONECT N2 3 C12 C13 H6 CONECT C13 4 N2 C14 C15 H14 CONECT C14 3 C13 O1 N1 CONECT O1 1 C14 CONECT C15 4 C13 C16 H15 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C17 3 C16 O4 O4E CONECT O4 1 C17 CONECT O4E 2 C17 H28 CONECT N1 3 C14 C24 H3 CONECT C24 4 N1 C28 C25 H23 CONECT C28 3 C24 O9 N9 CONECT O9 1 C28 CONECT C25 4 C24 C26 H24 H25 CONECT C26 4 C25 C27 H26 H27 CONECT C27 3 C26 O8 O8E CONECT O8 1 C27 CONECT O8E 2 C27 H29 CONECT N9 3 C28 H10 H11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H6 1 N2 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H28 1 O4E CONECT H3 1 N1 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H29 1 O8E CONECT H10 1 N9 CONECT H11 1 N9 END HET EEA 70 HETNAM EEA N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl HETNAM 2 EEA }-L-alpha-glutamyl-L-alpha-glutamyl-amide FORMUL EEA C28 H29 Cl1 N4 O8 RESIDUE EEB 78 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U N3U O2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U C5U O4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT O2U 1 C2U CONECT O4U 1 C4U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2U CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3U CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 C2E CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C1E 3 C2E O1E O2E CONECT C2E 4 O3 C1E C3E H2E CONECT C3E 4 C2E C4E HE31 HE32 CONECT C4E 4 C3E HE41 HE42 HE43 CONECT O1E 1 C1E CONECT O2E 2 C1E HO2E CONECT HN3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2U 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3U 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H2E 1 C2E CONECT HE31 1 C3E CONECT HE32 1 C3E CONECT HE41 1 C4E CONECT HE42 1 C4E CONECT HE43 1 C4E CONECT HO2E 1 O2E END HET EEB 78 HETNAM EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID FORMUL EEB C21 H33 N3 O19 P2 RESIDUE EEC 60 CONECT O2 1 C11 CONECT N3 2 O5 C16 CONECT O5 2 N3 C27 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C27 H18 H19 CONECT C14 3 C16 C27 H20 CONECT C16 3 N3 C14 C21 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 O5 C13 C14 CONECT N2 3 C11 C7 H3 CONECT C7 4 N2 C6 C8 H9 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 3 C9 O4E O4 CONECT O4E 1 C10 CONECT O4 2 C10 H8 CONECT N1 3 C6 C2 H1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O9 N9 CONECT O9 1 C1 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 3 C4 O8 O8E CONECT O8 1 C5 CONECT O8E 2 C5 H26 CONECT N9 3 C1 H14 H15 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H3 1 N2 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H8 1 O4 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H26 1 O8E CONECT H14 1 N9 CONECT H15 1 N9 END HET EEC 60 HETNAM EEC N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl HETNAM 2 EEC -L-alpha-glutamyl-amide FORMUL EEC C22 H26 N4 O8 RESIDUE EED 51 CONECT C9 4 C10 C8 C11 H9 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C8 C15 C13 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O17 C13 H17 CONECT O17 2 C17 HO17 CONECT C13 4 C14 C17 C18 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C9 C12 C19 H11 CONECT C19 4 C11 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET EED 51 HETNAM EED (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHY HETNAM 2 EED L)ESTRA-1(10),2,4-TRIENE-3,17-DIOL FORMUL EED C20 H28 O3 RESIDUE EEE 14 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET EEE 14 HETNAM EEE ETHYL ACETATE FORMUL EEE C4 H8 O2 RESIDUE EEF 64 CONECT C1 4 C2 C14 H1 H1A CONECT N1 3 C2 C3 HN1 CONECT O1 1 C9 CONECT C2 3 C1 N1 O2 CONECT N2 3 C9 C10 HN2 CONECT O2 1 C2 CONECT C3 4 N1 C4 C9 H3 CONECT N3 3 C13 HN3 HN3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C8 H5 H5A CONECT O5 1 C13 CONECT O6 2 C8 H28 CONECT O7 1 C8 CONECT C8 3 C5 O6 O7 CONECT C9 3 O1 N2 C3 CONECT C10 4 N2 C11 C13 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C32 H12 H12A CONECT C13 3 N3 O5 C10 CONECT C14 4 C1 C18 H14 H14A CONECT C15 3 C16 C18 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C30 CONECT C18 3 C14 C15 C31 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT C22 3 C23 C27 H22 CONECT C23 3 C19 C22 H23 CONECT C27 3 C21 C22 H27 CONECT C30 3 C17 C31 H30 CONECT C31 3 C18 C30 H31 CONECT C32 3 C12 O33 O34 CONECT O33 2 C32 H29 CONECT O34 1 C32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H28 1 O6 CONECT H29 1 O33 END HET EEF 64 HETNAM EEF N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-g HETNAM 2 EEF lutamyl-amide FORMUL EEF C25 H29 N3 O7 RESIDUE EEG 71 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT N2 3 C11 C7 HN2 CONECT C7 4 N2 C6 C8 H7 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 O4E O4 CONECT O4E 1 C10 CONECT O4 2 C10 H30 CONECT N1 3 C6 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O9 N9 CONECT O9 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O8E O8 CONECT O8E 1 C5 CONECT O8 2 C5 H31 CONECT N9 3 C1 HN9 HN9A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H30 1 O4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H31 1 O8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET EEG 71 HETNAM EEG N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alph HETNAM 2 EEG a-glutamyl-L-alpha-glutamyl-amide FORMUL EEG C29 H31 N3 O7 S1 RESIDUE EEM 50 CONECT C2 3 N3 N1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' SE H5' H5'A CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SE HG HGA CONECT SE 3 C5' CG CE CONECT CE 4 SE HE HEA HEB CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' HO2' CONECT N9 3 C4 C1' C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET EEM 50 HETSYN EEM Se-ADENOSYLSELENOMETHIONINE HETNAM EEM [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5- HETNAM 2 EEM (6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-m HETNAM 3 EEM ethyl-selanium FORMUL EEM C15 H23 N6 O5 Se1 1+ RESIDUE EES 27 CONECT CL1 1 CAP CONECT CAP 3 CL1 CAR NAS CONECT CAR 3 CAP CAJ CAQ CONECT CAJ 3 CAR CAN HAJ CONECT CAN 3 CAJ OAC CAH CONECT OAC 2 CAN HOAC CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAR CAI NAL CONECT NAL 2 CAQ NAS CONECT NAS 3 CAP NAL CAO CONECT CAO 3 NAS CAF CAG CONECT CAF 3 CAO CAD HAF CONECT CAD 3 CAF CAM HAD CONECT CAG 3 CAO CAE HAG CONECT CAE 3 CAG CAM HAE CONECT CAM 3 CAD CAE OAB CONECT OAB 2 CAM HOAB CONECT HAJ 1 CAJ CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET EES 27 HETNAM EES 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL FORMUL EES C13 H9 Cl1 N2 O2 RESIDUE EEU 89 CONECT C1 2 C2 C21 CONECT C2 2 C1 C3 CONECT C3 4 C2 O1 C4 C10 CONECT O1 2 C3 H1 CONECT C4 4 C3 C5 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 C14 H7 CONECT C8 4 C7 C9 H8 H9 CONECT C9 4 C8 C17 H10 H11 CONECT C10 4 C3 C6 C11 C12 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 C13 H15 H16 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C7 C13 C15 H19 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C20 H20 CONECT C17 3 C9 C15 C18 CONECT C18 3 C17 C19 H21 CONECT C19 3 C18 O2 C20 CONECT O2 2 C19 H22 CONECT C20 3 C16 C19 H23 CONECT C21 3 C1 C22 C23 CONECT C22 3 C21 C24 H24 CONECT C23 3 C21 C25 H25 CONECT C24 3 C22 N1 C26 CONECT C25 3 C23 N1 C27 CONECT N1 2 C24 C25 CONECT C26 4 C24 N2 H26 H27 CONECT C27 4 C25 N3 H28 H29 CONECT N2 3 C26 C28 C29 CONECT N3 3 C27 C30 C31 CONECT O3 1 C32 CONECT O4 1 C33 CONECT O5 2 C34 H32 CONECT O6 2 C35 H33 CONECT C28 4 N2 C32 H34 H35 CONECT C29 4 N2 C33 H36 H37 CONECT C30 4 N3 C34 H38 H39 CONECT C31 4 N3 C35 H40 H41 CONECT C32 3 O3 C28 O7 CONECT C33 3 O4 C29 O8 CONECT C34 3 O5 C30 O9 CONECT C35 3 O6 C31 O10 CONECT O7 2 C32 H42 CONECT O8 2 C33 H43 CONECT O9 1 C34 CONECT O10 1 C35 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 O2 CONECT H23 1 C20 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H32 1 O5 CONECT H33 1 O6 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 C30 CONECT H40 1 C31 CONECT H41 1 C31 CONECT H42 1 O7 CONECT H43 1 O8 END HET EEU 89 HETNAM EEU ESTRADIOL-PYRIDINIUM TETRAACETIC ACID FORMUL EEU C35 H41 N3 O10 RESIDUE EF1 64 CONECT O23 1 C21 CONECT C21 3 O23 O22 C20 CONECT O22 2 C21 H1 CONECT C20 4 C21 C24 C17 H2 CONECT C24 4 C20 C25 H3 H4 CONECT C25 4 C24 C26 H5 H6 CONECT C26 4 C25 C27 H7 H8 CONECT C27 4 C26 C28 H9 H10 CONECT C28 4 C27 N29 H11 H12 CONECT N29 3 C28 H13 H15 CONECT C17 4 C20 P13 H16 H17 CONECT P13 4 C17 O18 O19 C12 CONECT O18 1 P13 CONECT O19 2 P13 H18 CONECT C12 4 P13 C14 N10 H19 CONECT C14 4 C12 C16 C15 H20 CONECT C16 4 C14 H21 H22 H23 CONECT C15 4 C14 H24 H25 H26 CONECT N10 3 C12 C9 H27 CONECT C9 3 N10 O11 C8 CONECT O11 1 C9 CONECT C8 4 C9 C7 H28 H29 CONECT C7 4 C8 C1 H30 H31 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H32 CONECT C2 3 C1 C3 H33 CONECT C3 3 C2 C4 H34 CONECT C4 3 C3 C5 H35 CONECT C5 3 C6 C4 H36 CONECT H1 1 O22 CONECT H2 1 C20 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 N29 CONECT H15 1 N29 CONECT H16 1 C17 CONECT H17 1 C17 xxCONECT H18 1 O19 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 N10 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C6 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C4 CONECT H36 1 C5 END HET EF1 64 HETSYN EF1 EF6265 HETNAM EF1 (2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenyl HETNAM 2 EF1 propanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid FORMUL EF1 C21 H35 N2 O5 P1 RESIDUE EF3 60 CONECT C1 3 C2 N5 C14 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 C16 CONECT C4 3 N3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 3 C7 C11 C22 CONECT C7 3 C6 C8 O17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 3 C10 C13 N15 CONECT C13 3 C2 C12 H13 CONECT C14 3 C1 N15 C26 CONECT N15 2 C12 C14 CONECT C16 4 N3 H16 H16A H16B CONECT O17 2 C7 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C31 C32 CONECT C22 4 C6 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C26 3 C14 N27 H26 CONECT N27 2 C26 HN27 CONECT C28 4 N29 C32 H28 H28A CONECT N29 3 C28 C30 C33 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 N21 C30 H31 H31A CONECT C32 4 N21 C28 H32 H32A CONECT C33 4 N29 H33 H33A H33B CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET EF3 60 HETNAM EF3 (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy HETNAM 2 EF3 ]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4 HETNAM 3 EF3 -yl)methanimine FORMUL EF3 C23 H27 F3 N6 O1 RESIDUE EFC 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 F2 H21 H22 CONECT F2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HXT 1 OXT END HET EFC 21 HETNAM EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE FORMUL EFC C5 H10 F1 N1 O2 S2 RESIDUE EFE 36 CONECT C1 3 O1 C2 C6 CONECT N1 3 FE3 C12 C14 CONECT O1 2 C1 FE3 CONECT S1 2 C12 C13 CONECT C2 3 C1 C3 H2 CONECT N2 4 FE3 C15 C17 C18 CONECT S2 2 C15 C16 CONECT C3 3 C2 C4 H3 CONECT FE3 4 N1 O1 N2 O21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 N1 S1 C6 CONECT C13 4 S1 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 N2 S2 C14 H15 CONECT C16 4 S2 C17 H16 H16A CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H18 H18A H18B CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 FE3 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET EFE 36 HETNAM EFE ENANTIO-PYOCHELIN FE(III) FORMUL EFE C14 H14 Fe1 N2 O3 S2 2+ RESIDUE EFG 39 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C10 CONECT C10 3 N2 C9 H9 CONECT C9 3 C10 N3 H10 CONECT N3 3 C2 C9 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' F C3' H2' CONECT F 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H1 1 N1 CONECT H9 1 C10 CONECT H10 1 C9 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET EFG 39 HETSYN EFG 2'-F-N2,3-etheno-2'-deoxyarabinoguanosine HETNAM EFG 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETNAM 2 EFG yl)-1H-imidazo[2,1-b]purin-4(5H)-one FORMUL EFG C12 H13 F1 N5 O7 P1 RESIDUE EFO 130 CONECT C1A 4 C10 H1 H2 H3 CONECT C10 4 C1A C11 C8 H4 CONECT C11 4 C10 C12 O37 H5 CONECT C12 4 C11 C1B C13 H6 CONECT C1B 4 C12 H7 H8 H9 CONECT O37 2 C11 C36 CONECT C36 3 O37 O36 C35 CONECT O36 1 C36 CONECT C35 3 C36 C34 H10 CONECT C34 3 C35 C33 H11 CONECT C33 4 C34 C3B C32 H12 CONECT C3B 4 C33 H13 H14 H15 CONECT C32 4 C33 O32 C31 H16 CONECT O32 2 C32 H17 CONECT C31 4 C32 C3A C30 H18 CONECT C3A 4 C31 H19 H20 H21 CONECT C30 3 C31 O30 C29 CONECT O30 1 C30 CONECT C29 4 C30 C2D C28 H22 CONECT C2D 4 C29 H23 H24 H25 CONECT C28 4 C29 O28 C27 H26 CONECT O28 2 C28 H27 CONECT C27 4 C28 C2C C26 H28 CONECT C2C 4 C27 H29 H30 H31 CONECT C26 3 C27 O26 C25 CONECT O26 1 C26 CONECT C25 4 C26 C2B O25 C24 CONECT C2B 4 C25 H32 H33 H34 CONECT O25 2 C25 H35 CONECT C24 4 C25 O24 C23 H36 CONECT O24 2 C24 H37 CONECT C23 4 C24 C2A C22 H38 CONECT C2A 4 C23 H39 H40 H41 CONECT C22 4 C23 C21 H42 H43 CONECT C21 3 C22 C20 H44 CONECT C20 3 C21 C19 H45 CONECT C19 3 C20 C18 H46 CONECT C18 3 C19 C17 H47 CONECT C17 4 C18 C1C C16 H48 CONECT C1C 4 C17 C1D H49 H50 CONECT C1D 4 C1C H51 H52 H53 CONECT C16 4 C17 C15 H54 H55 CONECT C15 4 C16 C13 H56 H57 CONECT C13 4 C12 C15 O14 H58 CONECT O14 2 C13 C8 CONECT C8 4 C10 O14 O9 C7 CONECT O9 2 C8 C4 CONECT C7 4 C8 C6 H59 H60 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C51 C4 H63 CONECT C51 4 C5 H64 H65 H66 CONECT C4 4 O9 C5 C3 H67 CONECT C3 4 C4 C2 H68 H69 CONECT C2 4 C3 C1 O2 H70 CONECT C1 4 C2 H71 H72 H73 CONECT O2 2 C2 H74 CONECT H1 1 C1A CONECT H2 1 C1A CONECT H3 1 C1A CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C1B CONECT H8 1 C1B CONECT H9 1 C1B CONECT H10 1 C35 CONECT H11 1 C34 CONECT H12 1 C33 CONECT H13 1 C3B CONECT H14 1 C3B CONECT H15 1 C3B CONECT H16 1 C32 CONECT H17 1 O32 CONECT H18 1 C31 CONECT H19 1 C3A CONECT H20 1 C3A CONECT H21 1 C3A CONECT H22 1 C29 CONECT H23 1 C2D CONECT H24 1 C2D CONECT H25 1 C2D CONECT H26 1 C28 CONECT H27 1 O28 CONECT H28 1 C27 CONECT H29 1 C2C CONECT H30 1 C2C CONECT H31 1 C2C CONECT H32 1 C2B CONECT H33 1 C2B CONECT H34 1 C2B CONECT H35 1 O25 CONECT H36 1 C24 CONECT H37 1 O24 CONECT H38 1 C23 CONECT H39 1 C2A CONECT H40 1 C2A CONECT H41 1 C2A CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C21 CONECT H45 1 C20 CONECT H46 1 C19 CONECT H47 1 C18 CONECT H48 1 C17 CONECT H49 1 C1C CONECT H50 1 C1C CONECT H51 1 C1D CONECT H52 1 C1D CONECT H53 1 C1D CONECT H54 1 C16 CONECT H55 1 C16 CONECT H56 1 C15 CONECT H57 1 C15 CONECT H58 1 C13 CONECT H59 1 C7 CONECT H60 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C5 CONECT H64 1 C51 CONECT H65 1 C51 CONECT H66 1 C51 CONECT H67 1 C4 CONECT H68 1 C3 CONECT H69 1 C3 CONECT H70 1 C2 CONECT H71 1 C1 CONECT H72 1 C1 CONECT H73 1 C1 CONECT H74 1 O2 END HET EFO 130 HETSYN EFO (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E HETSYN 2 EFO ,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy- HETSYN 3 EFO 6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nona HETSYN 4 EFO methyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-diox HETSYN 5 EFO abicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3, HETSYN 6 EFO 9,13-trione HETNAM EFO Oligomycin A FORMUL EFO C45 H74 O11 RESIDUE EFP 47 CONECT C1 4 N3 C32 C45 H1 CONECT N3 3 C1 C4 C30 CONECT C4 3 N3 C6 H4 CONECT C6 3 C4 N7 N29 CONECT N7 3 C6 C9 HN7 CONECT C9 3 N7 C10 O28 CONECT C10 4 C9 C13 H10 H10A CONECT C13 3 C10 C14 C26 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 O19 C24 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT C24 3 C18 C26 H24 CONECT C26 3 C13 C24 H26 CONECT O28 1 C9 CONECT N29 2 C6 C30 CONECT C30 3 N3 N29 H30 CONECT C32 4 C1 C35 H32 H32A CONECT C35 4 C32 N37 C45 H35 CONECT N37 3 C35 C39 HN37 CONECT C39 3 N37 C40 O44 CONECT C40 4 C39 H40 H40A H40B CONECT O44 1 C39 CONECT C45 4 C1 C35 H45 H45A CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT HN37 1 N37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H45 1 C45 CONECT H45A 1 C45 END HET EFP 47 HETNAM EFP N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}- HETNAM 2 EFP 2-(4-methoxyphenyl)acetamide FORMUL EFP C18 H22 N4 O3 RESIDUE EFQ 41 CONECT C1 4 N1 C4 C5 H1 CONECT N1 3 C1 C2 C3 CONECT O1 2 C7 HO1 CONECT C2 3 N1 C6 H2 CONECT N2 2 C3 C6 CONECT O2 1 C8 CONECT C3 3 N1 N2 H3 CONECT N3 3 C6 C8 HN3 CONECT O3 2 C15 C16 CONECT C4 4 C1 C7 H4 H4A CONECT C5 4 C1 C7 H5 H5A CONECT C6 3 C2 N2 N3 CONECT C7 4 O1 C4 C5 H7 CONECT C8 3 O2 N3 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 O3 C13 C14 CONECT C16 4 O3 H16 H16A H16B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET EFQ 41 HETNAM EFQ N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-m HETNAM 2 EFQ ethoxyphenyl)acetamide FORMUL EFQ C16 H19 N3 O3 RESIDUE EFS 14 CONECT C12 4 C11 H121 H122 H123 CONECT C11 4 C12 O2 H111 H112 CONECT O2 2 C11 P CONECT P 4 O2 O4 O1 O3 CONECT O4 2 P HO4 CONECT O1 2 P HO1 CONECT O3 1 P CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT HO4 1 O4 xxCONECT HO1 1 O1 END HET EFS 14 HETNAM EFS ETHYL DIHYDROGEN PHOSPHATE FORMUL EFS C2 H7 O4 P1 RESIDUE EFT 39 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 O14 CONECT C3 3 C2 C9 H2 CONECT C4 3 C1 C8 H3 CONECT N5 3 N6 C9 H4 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C9 3 C3 N5 C8 CONECT C10 4 C7 C11 C12 H5 CONECT C11 4 C10 C15 H6 H7 CONECT C12 2 C10 N13 CONECT N13 1 C12 CONECT O14 2 C2 H8 CONECT C15 4 C11 C16 C20 H9 CONECT C16 4 C15 C17 H10 H11 CONECT C17 4 C16 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C15 C19 H18 H19 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 N5 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 END HET EFT 39 HETNAM EFT (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanen HETNAM 2 EFT itrile FORMUL EFT C16 H19 N3 O1 RESIDUE EFU 52 CONECT C1 3 C2 C4 C6 CONECT C2 3 C1 C3 O5 CONECT C3 3 C2 C10 H1 CONECT C4 3 C1 C9 H2 CONECT O5 2 C2 H3 CONECT C6 3 C1 N7 O8 CONECT N7 3 C6 C21 C22 CONECT O8 1 C6 CONECT C9 3 C4 C10 C13 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 N12 H4 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 4 C13 C15 H5 H6 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C19 H7 CONECT C17 3 C18 C19 H8 CONECT C18 3 C17 C20 C29 CONECT C19 3 C16 C17 H9 CONECT C20 3 C15 C18 H10 CONECT C21 4 N7 H11 H12 H13 CONECT C22 4 N7 C23 H14 H15 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C27 H16 CONECT C25 3 C26 C27 H17 CONECT C26 3 C25 C28 H18 CONECT C27 3 C24 C25 H19 CONECT C28 3 C23 C26 H20 CONECT C29 4 C18 H21 H22 H23 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 O5 CONECT H4 1 N11 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET EFU 52 HETNAM EFU N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indaz HETNAM 2 EFU ole-5-carboxamide FORMUL EFU C24 H23 N3 O2 RESIDUE EFZ 30 CONECT CL 1 C4 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT O1 1 C14 CONECT O2 2 C7 C14 CONECT N 3 C1 C14 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 O2 C6 C8 C13 CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 4 C9 C11 C12 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 F1 F2 F3 C7 CONECT C14 3 O1 O2 N CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET EFZ 30 HETSYN EFZ DMP-266; Efavirenz HETNAM EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4 HETNAM 2 EFZ -DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE FORMUL EFZ C14 H9 Cl1 F3 N1 O2 RESIDUE EG1 50 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 O6 C15 CONECT O6 1 C14 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET EG1 50 HETNAM EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBON HETNAM 2 EG1 YLBENZENESULFONAMIDE FORMUL EG1 C15 H24 N4 O6 S1 RESIDUE EG2 43 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET EG2 43 HETNAM EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE FORMUL EG2 C13 H21 N3 O5 S1 RESIDUE EG3 63 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 O6 C15 CONECT O6 1 C14 CONECT C15 4 C14 N4 C16 H15 CONECT N4 3 C15 HN41 HN42 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET EG3 63 HETNAM EG3 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAM HETNAM 2 EG3 INOCARBONYLBENZENESULFONAMIDE FORMUL EG3 C22 H30 N4 O6 S1 RESIDUE EGB 39 CONECT OAD 2 CAR HAD CONECT CAR 3 OAD CAI CAG CONECT CAI 3 CAR CAS HAI CONECT CAG 3 CAR CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAS HAH CONECT CAS 3 CAI CAH CAT CONECT CAT 4 CAS CAQ NAM HAT CONECT CAQ 3 CAT CAN CAP CONECT CAN 3 CAQ OAC CAJ CONECT OAC 1 CAN CONECT CAJ 4 CAN CAU HAJ1 HAJ2 CONECT CAU 4 CAJ CAA CAB CAK CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAU HAB1 HAB2 HAB3 CONECT CAK 4 CAU CAP HAK1 HAK2 CONECT CAP 3 CAQ CAK NAL CONECT NAL 3 CAP CAO HAL CONECT CAO 3 NAL SAE NAM CONECT SAE 1 CAO CONECT NAM 3 CAT CAO HAM CONECT HAD 1 OAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAT 1 CAT CONECT HAM 1 NAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL 1 NAL END HET EGB 39 HETNAM EGB (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6, HETNAM 2 EGB 7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE FORMUL EGB C16 H18 N2 O2 S1 RESIDUE EGC 100 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31A H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 C15 O13 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT C17 4 C18 O16 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT C20 4 C21 O19 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT C23 4 C24 O22 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT C26 4 C27 O25 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT C29 3 C30 C34 O28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 C39 H381 H382 CONECT C39 4 C38 C40 C41 C42 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT C42 4 C39 H421 H422 H423 CONECT O13 2 C12 C14 CONECT O16 2 C15 C17 CONECT O19 2 C18 C20 CONECT O22 2 C21 C23 CONECT O25 2 C24 C26 CONECT O28 2 C27 C29 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET EGC 100 HETSYN EGC TRITON X-100 HETNAM EGC 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL HETNAM 2 EGC )-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHO HETNAM 3 EGC XY]-ETHOXY}-ETHOXY)-ETHANOL FORMUL EGC C32 H58 O10 RESIDUE EGD 15 CONECT CG 4 CD HG1 HG2 HG3 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET EGD 15 HETNAM EGD N-ETHYLGUANIDINE FORMUL EGD C3 H9 N3 RESIDUE EGG 51 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 C11 H2 CONECT C3 4 C2 C4 O17 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 O19 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 O22 CONECT C16 3 C11 C15 H16 CONECT O17 2 C3 C18 CONECT C18 3 O17 C19 O23 CONECT O18 2 C6 HO18 CONECT C19 3 C18 C20 C24 CONECT O19 2 C8 HO19 CONECT C20 3 C19 C21 H20 CONECT O20 2 C13 HO20 CONECT C21 3 C20 C22 O24 CONECT O21 2 C14 HO21 CONECT C22 3 C21 C23 O25 CONECT O22 2 C15 HO22 CONECT C23 3 C22 C24 O26 CONECT O23 1 C18 CONECT C24 3 C19 C23 H24 CONECT O24 2 C21 HO24 CONECT O25 2 C22 HO25 CONECT O26 2 C23 HO26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET EGG 51 HETSYN EGG epigallocatechin 3-gallate HETNAM EGG (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di HETNAM 2 EGG hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate FORMUL EGG C22 H18 O11 RESIDUE EGL 10 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET EGL 10 HETNAM EGL ETHYLENE GLYCOL FORMUL EGL C2 H6 O2 RESIDUE EGM 21 CONECT O2 1 C7 CONECT C7 3 O2 O1 C5 CONECT O1 2 C7 H1 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C8 C3 CONECT C8 4 C2 C9 H4 H5 CONECT C9 4 C8 H6 H7 H8 CONECT C3 3 C2 C4 H9 CONECT C4 3 C5 C3 H10 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C3 CONECT H10 1 C4 END HET EGM 21 HETNAM EGM 4-ethylbenzoic acid FORMUL EGM C9 H10 O2 RESIDUE EGR 24 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 O03 H4 H5 CONECT O03 2 C02 C04 CONECT C04 3 O03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C14 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 O09 C10 CONECT O09 2 C08 H7 CONECT C10 3 C08 O11 C12 CONECT O11 2 C10 H8 CONECT C12 3 C10 O13 C14 CONECT O13 2 C12 H9 CONECT C14 3 C06 C12 H10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C07 CONECT H7 1 O09 CONECT H8 1 O11 CONECT H9 1 O13 CONECT H10 1 C14 END HET EGR 24 HETSYN EGR ethyl gallate HETNAM EGR ethyl 3,4,5-trihydroxybenzoate FORMUL EGR C9 H10 O5 RESIDUE EGT 36 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 C11 HC2 CONECT C3 4 C2 C4 O17 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O18 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 O19 CONECT C9 3 C8 C10 HC9 CONECT C10 3 O1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 O22 CONECT C16 3 C11 C15 H16 CONECT O17 2 C3 H17 CONECT O18 2 C6 H18 CONECT O19 2 C8 H19 CONECT O20 2 C13 H20 CONECT O21 2 C14 H21 CONECT O22 2 C15 H22 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 CONECT H19 1 O19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H22 1 O22 END HET EGT 36 HETSYN EGT EPIGALLOCATECHIN HETNAM EGT 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL FORMUL EGT C15 H14 O7 RESIDUE EH5 110 CONECT CA 4 CB N2 C1 HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT N2 3 CA C5 HN21 CONECT C1 4 CA CB1 O1 H11 CONECT CB1 4 C1 N1 HB11 HB12 CONECT N1 3 CB1 C3 C2 CONECT O1 2 C1 HO11 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 C27 H41 H42 CONECT C2 3 N1 C6 O2 CONECT C6 4 C2 C7 H61 H62 CONECT O2 1 C2 CONECT C7 4 C6 N3 H71 H72 CONECT C5 3 N2 O3 C20 CONECT O3 1 C5 CONECT C10 3 C22 C26 H101 CONECT C22 3 C10 C14 H221 CONECT C14 3 C22 C18 C30 CONECT C18 3 C14 C32 C9 CONECT C32 3 C18 C26 H321 CONECT C26 3 C10 C32 H261 CONECT C30 3 C14 N3 O4 CONECT N3 3 C7 C30 C9 CONECT C9 3 C18 N3 O7 CONECT O7 1 C9 CONECT O4 1 C30 CONECT C11 4 C23 C27 H111 H112 CONECT C23 4 C11 C15 H231 H232 CONECT C15 4 C23 C19 O5 H151 CONECT C19 4 C15 C33 O8 H191 CONECT C33 4 C19 C27 H331 H332 CONECT C27 4 C4 C11 C33 H271 CONECT O5 2 C15 C8 CONECT C8 4 O5 O8 H81 H82 CONECT O8 2 C19 C8 CONECT C12 3 C24 C28 O10 CONECT C24 3 C12 C16 O9 CONECT C16 3 C24 C20 H161 CONECT C20 3 C5 C16 C34 CONECT C34 3 C20 C28 H341 CONECT C28 3 C12 C34 O6 CONECT O10 2 C12 C36 CONECT O9 2 C24 C37 CONECT O6 2 C28 C31 CONECT C31 4 O6 H311 H312 H313 CONECT C37 4 O9 H371 H372 H373 CONECT C36 4 O10 C21 H361 H362 CONECT C13 3 C25 C29 H131 CONECT C25 3 C13 C17 H251 CONECT C17 3 C25 C21 H171 CONECT C21 3 C36 C17 C35 CONECT C35 3 C21 C29 H351 CONECT C29 3 C13 C35 H291 CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HN21 1 N2 CONECT H11 1 C1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HO11 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H221 1 C22 CONECT H321 1 C32 CONECT H261 1 C26 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H271 1 C27 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H161 1 C16 CONECT H341 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H131 1 C13 CONECT H251 1 C25 CONECT H171 1 C17 CONECT H351 1 C35 CONECT H291 1 C29 END HET EH5 110 HETNAM EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL) HETNAM 2 EH5 -PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL] HETNAM 3 EH5 -AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BEN HETNAM 4 EH5 ZAMIDE FORMUL EH5 C46 H51 N3 O10 RESIDUE EH9 43 CONECT C1 3 C2 N6 N24 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 N4 N13 CONECT C5 3 N4 N6 H5 CONECT C14 3 N13 N15 H14 CONECT N4 2 C3 C5 CONECT N6 2 C1 C5 CONECT N13 3 C3 C14 C20 CONECT N15 2 C2 C14 CONECT C20 4 N13 C21 C36 H20 CONECT C21 4 C20 C26 H211 H212 CONECT N24 3 C1 H241 H242 CONECT C26 4 C21 C28 H261 H262 CONECT C28 4 C26 C30 H281 H282 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C34 H311 H312 CONECT C34 4 C31 H341 H342 H343 CONECT C36 4 C20 O38 C40 H36 CONECT O38 2 C36 HO38 CONECT C40 4 C36 H401 H402 H403 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H36 1 C36 CONECT HO38 1 O38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET EH9 43 HETSYN EH9 Erythro-9-[3-(2-hydroxynonyl)] adenine, EHNA HETNAM EH9 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol FORMUL EH9 C14 H23 N5 O1 RESIDUE EHA 70 CONECT CAN 3 CAO CAL HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAL HAR CONECT CAL 3 CAN CAR CAK CONECT CAK 3 CAL OAM CAH CONECT OAM 1 CAK CONECT CAH 3 CAK CAG CAI CONECT CAG 3 CAH CAC HAG CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAD HAJ CONECT CAD 3 CAJ CAE CAC CONECT CAE 3 CAD CBK CAF CONECT CBK 4 CAE CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL HBM1 HBM2 HBM3 CONECT CAC 3 CAG CAD CAB CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAE CAA OBJ CONECT OBJ 2 CAF CBI CONECT CBI 4 OBJ CBH HBI1 HBI2 CONECT CBH 4 CBI CBG HBH1 HBH2 CONECT CBG 4 CBH OBF HBG1 HBG2 CONECT OBF 2 CBG CAS CONECT CAS 3 OBF CAX CAT CONECT CAX 3 CAS CAW HAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW N CONECT CAW 3 CAX CAV CBA CONECT CBA 3 CAW CAZ HBA CONECT CAZ 3 CBA N HAZ CONECT N 3 CAV CAZ CA CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBM3 1 CBM CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO 1 O END HET EHA 70 HETSYN EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]I HETSYN 2 EHA NDOL-1-YL}ETHANOIC ACID HETNAM EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-I HETNAM 2 EHA NDOL-1-YL)ACETIC ACID FORMUL EHA C33 H31 N1 O5 RESIDUE EHB 29 CONECT N 3 C3 C7 C11 CONECT O 1 C9 CONECT S 2 C4 C7 CONECT C1 3 C2 C6 O13 CONECT C2 3 C1 C3 H2 CONECT C3 3 N C2 C4 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N S C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 O C8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 N C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT O13 2 C1 HO13 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO13 1 O13 END HET EHB 29 HETNAM EHB (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-yliden HETNAM 2 EHB e)propan-2-one FORMUL EHB C12 H13 N1 O2 S1 RESIDUE EHD 42 CONECT O18 1 C14 CONECT C14 3 O18 C15 N12 CONECT C15 3 C14 C19 C16 CONECT C19 4 C15 O22 H191 H192 CONECT O22 2 C19 C20 CONECT C20 3 O22 O23 C21 CONECT O23 1 C20 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C13 H17 CONECT C21 4 C20 C16 O24 C25 CONECT O24 2 C21 H24 CONECT C25 4 C21 C31 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT N12 3 C14 C11 C13 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N10 C4 CONECT N10 2 C5 C9 CONECT C9 3 C8 N10 C13 CONECT C13 3 C17 N12 C9 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET EHD 42 HETSYN EHD CAMPTOTHECIN HETNAM EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIB HETNAM 2 EHD ENZO[B,H]FLUORENE-3,13-DIONE FORMUL EHD C20 H16 N2 O4 RESIDUE EHF 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H4 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 H5 CONECT C11 3 C8 N12 C14 CONECT N12 3 C11 C13 C17 CONECT C13 4 C9 N12 H6 H8 CONECT C14 3 C11 C15 H7 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 C19 CONECT C17 3 N12 C16 O18 CONECT O18 1 C17 CONECT C19 4 C16 O27 H9 H10 CONECT C20 4 C15 C21 O24 C25 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H11 CONECT O23 1 C21 CONECT O24 2 C20 H12 CONECT C25 4 C20 C26 H13 H14 CONECT C26 4 C25 H15 H16 H17 CONECT O27 2 C19 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 O22 CONECT H12 1 O24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 O27 CONECT H8 1 C13 END HET EHF 45 HETSYN EHF Camptothecin, open form HETNAM EHF (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroi HETNAM 2 EHF ndolizino[1,2-b]quinolin-7-yl]butanoic acid FORMUL EHF C20 H18 N2 O5 RESIDUE EHG 44 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N1 O6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C4 C2 CONECT O6 2 C6 C1X CONECT C1X 4 O6 C2X H1X1 H1X2 CONECT C2X 4 C1X OX H2X2 H2X1 CONECT OX 2 C2X HOX xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X2 1 C2X CONECT H2X1 1 C2X CONECT HOX 1 OX CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET EHG 44 HETNAM EHG 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 EHG -6-(2-hydroxyethoxy)-9H-purin-2-amine FORMUL EHG C12 H18 N5 O8 P1 RESIDUE EHM 19 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO4 1 O4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N CONECT HON 1 ON END HET EHM 19 HETSYN EHM D-ERYTHRONOHYDROXAMATE HETNAM EHM (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE FORMUL EHM C4 H9 N1 O5 RESIDUE EHN 8 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 H4 H5 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 END HET EHN 8 HETNAM EHN ETHANE FORMUL EHN C2 H6 RESIDUE EHP 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OH CONECT CZ 3 CE1 CE2 HZ CONECT OH 2 CE2 HOH CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HOH 1 OH END HET EHP 24 HETNAM EHP 3-HYDROXYPHENYLALANINE FORMUL EHP C9 H11 N1 O3 RESIDUE EI1 33 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT CAK 4 CAA CAP HAK1 HAK2 CONECT CAP 3 CAK CAR NAS CONECT CAR 3 CAP CAJ CAQ CONECT CAJ 3 CAR CAN HAJ CONECT CAN 3 CAJ OAC CAH CONECT OAC 2 CAN HOAC CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAR CAI NAL CONECT NAL 2 CAQ NAS CONECT NAS 3 CAP NAL CAO CONECT CAO 3 NAS CAF CAG CONECT CAF 3 CAO CAD HAF CONECT CAD 3 CAF CAM HAD CONECT CAM 3 CAD OAB CAE CONECT OAB 2 CAM HOAB CONECT CAE 3 CAM CAG HAE CONECT CAG 3 CAO CAE HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAG 1 CAG END HET EI1 33 HETNAM EI1 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL FORMUL EI1 C15 H14 N2 O2 RESIDUE EIC 52 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H1O1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H1O1 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO2 1 O2 END HET EIC 52 HETSYN EIC 9,12-LINOLEIC ACID HETNAM EIC LINOLEIC ACID FORMUL EIC C18 H32 O2 RESIDUE EIM 78 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C1 C5 C9 C20 CONECT C7 4 C5 C8 O31 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C6 C8 C19 H9 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 O22 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 O21 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 H18 H18A CONECT C19 4 C9 C23 C24 H19 CONECT C20 4 C6 H20 H20A H20B CONECT O21 2 C16 HO21 CONECT O22 2 C14 HO22 CONECT C23 4 C19 H23 H23A H23B CONECT C24 4 C19 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C29 O30 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT O30 2 C27 HO30 CONECT O31 2 C7 C33 CONECT C33 4 O31 H33 H33A H33B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO30 1 O30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET EIM 78 HETNAM EIM (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy HETNAM 2 EIM -6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7 HETNAM 3 EIM -hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene HETNAM 4 EIM -cyclohexane-1,3-diol FORMUL EIM C28 H46 O4 RESIDUE EIN 48 CONECT C14 3 C15 C2 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C1 O1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C14 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C10 HN1 CONECT C10 4 N1 C11 P1 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT P1 4 C10 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 END HET EIN 48 HETNAM EIN (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO} HETNAM 2 EIN -2-METHYLPROPYLPHOSPHONIC ACID FORMUL EIN C17 H22 N1 O6 P1 S1 RESIDUE EIP 29 CONECT O1 2 P4 HO1 CONECT O2 2 P4 HO2 CONECT O3 1 P4 CONECT P4 4 O1 O2 O3 O5 CONECT O5 2 P4 P8 CONECT O6 2 P8 HO6 CONECT O7 1 P8 CONECT P8 4 O5 O6 O7 O9 CONECT O9 2 P8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O15 H131 H132 CONECT C14 4 C12 H141 H142 H143 CONECT O15 2 C13 H15 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 xxCONECT HO6 1 O6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 O15 END HET EIP 29 HETNAM EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL EIP C5 H14 O8 P2 RESIDUE EIS 118 CONECT C43 4 O C44 O6 H1 CONECT O 2 C43 C CONECT C44 4 C43 O3 C45 H2 CONECT O3 2 C44 H3 CONECT C45 4 C44 C46 O4 H4 CONECT C46 4 C45 O5 C47 H5 CONECT O5 2 C46 H6 CONECT C47 4 C46 C48 O6 H7 CONECT C48 4 C47 O7 H8 H9 CONECT O7 2 C48 H10 CONECT O6 2 C43 C47 CONECT O1 2 C2 H11 CONECT C2 4 O1 C1 C3 H12 CONECT C1 4 C2 N C H13 CONECT N 3 C1 C18 H14 CONECT C 4 O C1 H15 H16 CONECT C3 3 C2 C4 H17 CONECT C4 3 C3 C5 H20 CONECT C5 4 C4 C6 H21 H22 CONECT C6 4 C5 C7 H23 H24 CONECT C7 4 C6 C8 H25 H26 CONECT C8 4 C7 C9 H27 H28 CONECT C9 4 C8 C10 H29 H30 CONECT C10 4 C9 C11 H31 H32 CONECT C11 4 C10 C12 H33 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C14 H37 H38 CONECT C14 4 C13 C15 H39 H40 CONECT C15 4 C14 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C16 H45 H46 H47 CONECT C29 4 C28 H48 H49 H50 CONECT C28 4 C29 C27 H51 H52 CONECT C27 4 C28 C26 H53 H54 CONECT C26 4 C27 C25 H55 H56 CONECT C25 4 C26 C24 H57 H58 CONECT C24 4 C25 C23 H59 H60 CONECT C23 4 C24 C22 H61 H62 CONECT C22 4 C23 C21 H63 H64 CONECT C21 4 C22 C20 H65 H66 CONECT C20 4 C21 C19 H67 H68 CONECT C19 4 C20 C18 H69 H70 CONECT C18 3 N C19 O2 CONECT O2 1 C18 CONECT S 4 O4 O10 O9 O8 CONECT O4 2 C45 S CONECT O10 2 S H18 CONECT O9 1 S CONECT O8 1 S CONECT H1 1 C43 CONECT H2 1 C44 CONECT H3 1 O3 CONECT H4 1 C45 CONECT H5 1 C46 CONECT H6 1 O5 CONECT H7 1 C47 CONECT H8 1 C48 CONECT H9 1 C48 CONECT H10 1 O7 CONECT H11 1 O1 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 N CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C3 CONECT H20 1 C4 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C8 CONECT H28 1 C8 CONECT H29 1 C9 CONECT H30 1 C9 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C13 CONECT H39 1 C14 CONECT H40 1 C14 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C17 CONECT H46 1 C17 CONECT H47 1 C17 CONECT H48 1 C29 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C28 CONECT H52 1 C28 CONECT H53 1 C27 CONECT H54 1 C27 CONECT H55 1 C26 CONECT H56 1 C26 CONECT H57 1 C25 CONECT H58 1 C25 CONECT H59 1 C24 CONECT H60 1 C24 CONECT H61 1 C23 CONECT H62 1 C23 CONECT H63 1 C22 CONECT H64 1 C22 CONECT H65 1 C21 CONECT H66 1 C21 CONECT H67 1 C20 CONECT H68 1 C20 CONECT H69 1 C19 CONECT H70 1 C19 CONECT H18 1 O10 END HET EIS 118 HETNAM EIS N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyr HETNAM 2 EIS anosyl)oxy]octadec-4-en-2-yl}dodecanamide FORMUL EIS C36 H69 N1 O11 S1 RESIDUE EIT 50 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' ND' HC'1 HC'2 CONECT ND' 3 CC' CE' CH' CONECT CE' 3 ND' NF' HE' CONECT NF' 2 CE' CG' CONECT CG' 3 NF' CH' HG' CONECT CH' 3 ND' CG' HH' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE' 1 CE' CONECT HG' 1 CG' CONECT HH' 1 CH' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EIT 50 HETSYN EIT 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE HETNAM EIT ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5- HETNAM 2 EIT (5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETR HETNAM 3 EIT AHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL EIT C15 H21 N4 O9 P1 RESIDUE EJ4 57 CONECT CAB 3 CAC CAZ OAA CONECT CAC 3 CAB CAW OAD CONECT CAE 4 CAF CAV OAD H1 CONECT CAF 3 CAE CAG NAN CONECT CAG 3 CAF CAH CAO CONECT CAH 3 CAG CAI CAM CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI CAK H3 CONECT CAK 3 CAJ CAL H4 CONECT CAL 3 CAK CAM H5 CONECT CAM 3 CAH CAL NAN CONECT CAO 4 CAG CAP H6 H7 CONECT CAP 4 CAO CAR CAV OAQ CONECT CAR 4 CAP NAS CBA H8 CONECT CAT 4 CAU NAS H9 H10 CONECT CAU 4 CAT CAV H11 H12 CONECT CAV 4 CAE CAP CAU CAW CONECT CAW 3 CAC CAV CAX CONECT CAX 3 CAW CAY CBA CONECT CAY 3 CAX CAZ H13 CONECT CAZ 3 CAB CAY H14 CONECT NAN 3 CAF CAM H15 CONECT NAS 3 CAR CAT CBB CONECT OAA 2 CAB H17 CONECT OAD 2 CAC CAE CONECT OAQ 2 CAP H18 CONECT CBA 4 CAR CAX H19 H20 CONECT CBB 4 NAS CBC H21 H22 CONECT CBC 4 CBB CBD CBE H23 CONECT CBD 4 CBC CBE H24 H25 CONECT CBE 4 CBC CBD H26 H27 CONECT H1 1 CAE CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAR CONECT H9 1 CAT CONECT H10 1 CAT CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CAY CONECT H14 1 CAZ CONECT H15 1 NAN CONECT H17 1 OAA CONECT H18 1 OAQ CONECT H19 1 CBA CONECT H20 1 CBA CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 CBC CONECT H24 1 CBD CONECT H25 1 CBD CONECT H26 1 CBE CONECT H27 1 CBE END HET EJ4 57 HETSYN EJ4 Naltrindole HETNAM EJ4 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b- HETNAM 2 EJ4 hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]ca HETNAM 3 EJ4 rbazole-1,8a(9H)-diol FORMUL EJ4 C26 H26 N2 O3 RESIDUE EJ5 36 CONECT CAF 3 CAH CAQ HAF CONECT CAH 3 CAF CAR HAH CONECT CAR 3 CAH CAO CAI CONECT CAO 3 CAR OAD OAB CONECT OAD 2 CAO HOAD CONECT OAB 1 CAO CONECT CAI 3 CAR CAG HAI CONECT CAG 3 CAI CAQ HAG CONECT CAQ 3 CAF CAG CAK CONECT CAK 4 CAQ CAJ HAK HAKA CONECT CAJ 4 CAK CAL HAJ HAJA CONECT CAL 4 CAJ CAT HAL H13 CONECT CAT 3 CAL CAS CAU CONECT CAS 3 CAT OAE NAM CONECT OAE 2 CAS H14 CONECT NAM 2 CAS CAP CONECT CAP 3 NAM NAA NAN CONECT NAA 3 CAP HNAA HNAB CONECT NAN 3 CAP CAU HNAN CONECT CAU 3 CAT NAN OAC CONECT OAC 1 CAU CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAI 1 CAI CONECT H13 1 CAL CONECT H14 1 OAE CONECT HNAN 1 NAN END HET EJ5 36 HETNAM EJ5 4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl HETNAM 2 EJ5 )propyl]benzoic acid FORMUL EJ5 C14 H15 N3 O4 RESIDUE EJT 87 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 CE CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT CX1 4 OX1 CX2 OX5 HCX1 CONECT OX1 2 CX1 CXE CONECT CX2 4 CX1 OX2 CX3 HCX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HCX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HCX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 CX4 OX5 CX6 HCX5 CONECT OX5 2 CX1 CX5 CONECT CX6 4 CX5 OX6 HX61 HX62 CONECT OX6 2 CX6 HOX6 CONECT CB 4 NZ CF HCB1 HCB2 CONECT NZ 2 CB NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT CF 3 CB CD1 CD2 CONECT CD1 3 CF CE1 HCD1 CONECT CE1 3 CD1 CZ C CONECT CD2 3 CF CE2 HCD2 CONECT CE2 3 CD2 CZ CX CONECT CZ 3 CE1 CE2 HCZ CONECT C 3 CE1 O N CONECT O 1 C CONECT N 3 C CG HN CONECT CG 4 N CD HCG1 HCG2 CONECT CD 4 CG CE HCDA HCDB CONECT CE 4 O1 CD HCE1 HCE2 CONECT CX 3 CE2 OX NX CONECT OX 1 CX CONECT NX 3 CX CXG HNX CONECT CXG 4 NX CXD HXG1 HXG2 CONECT CXD 4 CXG CXE HXD1 HXD2 CONECT CXE 4 OX1 CXD HXE1 HXE2 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 CONECT HCX1 1 CX1 CONECT HCX2 1 CX2 CONECT HOX2 1 OX2 CONECT HCX3 1 CX3 CONECT HOX3 1 OX3 CONECT HCX4 1 CX4 CONECT HOX4 1 OX4 CONECT HCX5 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HOX6 1 OX6 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCZ 1 CZ CONECT HN 1 N CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCDA 1 CD CONECT HCDB 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HNX 1 NX CONECT HXG1 1 CXG CONECT HXG2 1 CXG CONECT HXD1 1 CXD CONECT HXD2 1 CXD CONECT HXE1 1 CXE CONECT HXE2 1 CXE END HET EJT 87 HETNAM EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZ HETNAM 2 EJT IDO-BENZENE FORMUL EJT C27 H41 N5 O14 RESIDUE EJZ 17 CONECT O1 1 C1 CONECT C1 3 O1 O4 C2 CONECT O4 2 C1 H3 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 N3 C5 CONECT N3 3 C3 O6 O5 CONECT O6 1 N3 CONECT O5 1 N3 CONECT N1 3 C2 C4 HN1 CONECT C4 3 N1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 3 C3 N2 O3 CONECT O3 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 O4 END HET EJZ 17 HETSYN EJZ 5 Nitroorotic Acid HETNAM EJZ 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 2 EJZ ylic acid FORMUL EJZ C5 H3 N3 O6 RESIDUE EK0 29 CONECT CL 1 C1 CONECT C1 3 CL C6 C2 CONECT C6 3 C1 C5 H5 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H7 H6 CONECT C11 4 C10 C12 H9 H8 CONECT C12 4 C11 C13 H11 H10 CONECT C13 4 C12 C8 H12 H13 CONECT C8 3 C9 C13 N2 CONECT N2 3 C8 N1 H1 CONECT N1 2 C7 N2 CONECT H5 1 C6 CONECT H4 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H7 1 C10 CONECT H6 1 C10 CONECT H9 1 C11 CONECT H8 1 C11 CONECT H11 1 C12 CONECT H10 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H1 1 N2 END HET EK0 29 HETNAM EK0 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole FORMUL EK0 C13 H13 Cl1 N2 RESIDUE EK1 69 CONECT N81 2 C82 C86 CONECT C82 3 N81 N83 C98 CONECT N83 2 C82 C84 CONECT C84 3 N83 C85 H1 CONECT C85 3 C84 C86 H2 CONECT C86 3 N81 C85 H3 CONECT C99 3 C98 C22 H4 CONECT C98 3 C82 C99 C19 CONECT C19 3 C98 C17 H5 CONECT C17 3 C19 C87 H6 CONECT C87 3 C17 C22 C97 CONECT C22 3 C99 C87 H7 CONECT C97 3 C87 O99 N99 CONECT O99 1 C97 CONECT N99 3 C97 C15 H28 CONECT C15 4 N99 C8 H8 H29 CONECT C8 3 C15 C9 C7 CONECT C9 3 C8 O3 C10 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H9 H30 CONECT C13 4 C12 C14 H10 H31 CONECT C14 4 C13 H11 H12 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C6 H15 CONECT C6 3 C11 C5 C7 CONECT C5 4 C6 C2 H16 H17 CONECT C2 4 C5 C3 C1 H18 CONECT C3 4 C2 C4 H19 H20 CONECT C4 3 C3 C51 C55 CONECT C51 3 C4 C52 H21 CONECT C52 3 C51 C53 H22 CONECT C53 3 C52 C54 H23 CONECT C54 3 C53 C55 H24 CONECT C55 3 C4 C54 H25 CONECT C7 3 C8 C6 H26 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H27 CONECT H1 1 C84 CONECT H2 1 C85 CONECT H3 1 C86 CONECT H4 1 C99 CONECT H5 1 C19 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C15 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C51 CONECT H22 1 C52 CONECT H23 1 C53 CONECT H24 1 C54 CONECT H25 1 C55 CONECT H26 1 C7 CONECT H27 1 O2 CONECT H28 1 N99 CONECT H29 1 C15 CONECT H30 1 C12 CONECT H31 1 C13 END HET EK1 69 HETNAM EK1 (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzo HETNAM 2 EK1 yl]amino}methyl)phenyl]propanoic acid FORMUL EK1 C31 H31 N3 O4 RESIDUE EK2 42 CONECT O1 1 C14 CONECT C14 3 O1 N4 C12 CONECT N4 3 C14 C18 C15 CONECT C18 4 N4 C17 H16 H15 CONECT C17 4 C18 O2 H14 H13 CONECT O2 2 C17 C16 CONECT C16 4 O2 C15 H11 H12 CONECT C15 4 N4 C16 H10 H9 CONECT C12 3 C14 C11 N3 CONECT C11 3 C12 C10 H7 CONECT N3 3 C12 C13 H2 CONECT C13 3 N3 C10 H8 CONECT C10 3 C11 C13 C9 CONECT C9 3 C10 N2 C7 CONECT N2 3 C9 N1 H1 CONECT N1 2 N2 C8 CONECT C8 3 N1 C7 H6 CONECT C7 3 C9 C8 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL2 C6 CONECT CL2 1 C5 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT H16 1 C18 CONECT H15 1 C18 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H10 1 C15 CONECT H9 1 C15 CONECT H7 1 C11 CONECT H2 1 N3 CONECT H8 1 C13 CONECT H1 1 N2 CONECT H6 1 C8 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C6 END HET EK2 42 HETNAM EK2 {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2 HETNAM 2 EK2 -yl}(morpholin-4-yl)methanone FORMUL EK2 C18 H16 Cl2 N4 O2 RESIDUE EK3 46 CONECT F 1 C1 CONECT C1 3 F C6 C2 CONECT C6 3 C1 C5 H5 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C8 C10 CONECT C8 3 C9 N2 H6 CONECT N2 3 C8 N1 H1 CONECT N1 2 C7 N2 CONECT C10 3 C9 C14 C11 CONECT C14 3 C10 C13 H9 CONECT C13 3 C14 N3 H8 CONECT N3 2 C13 C12 CONECT C12 3 N3 C11 N4 CONECT C11 3 C10 C12 H7 CONECT N4 3 C12 C15 H10 CONECT C15 4 N4 C20 C16 H11 CONECT C20 4 C15 C19 H20 H21 CONECT C19 4 C20 C18 H19 H18 CONECT C18 4 C19 C17 H17 H16 CONECT C17 4 C18 C16 H15 H14 CONECT C16 4 C15 C17 H13 H12 CONECT H5 1 C6 CONECT H4 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C8 CONECT H1 1 N2 CONECT H9 1 C14 CONECT H8 1 C13 CONECT H7 1 C11 CONECT H10 1 N4 CONECT H11 1 C15 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H19 1 C19 CONECT H18 1 C19 CONECT H17 1 C18 CONECT H16 1 C18 CONECT H15 1 C17 CONECT H14 1 C17 CONECT H13 1 C16 CONECT H12 1 C16 END HET EK3 46 HETNAM EK3 N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyri HETNAM 2 EK3 din-2-amine FORMUL EK3 C20 H21 F1 N4 RESIDUE EK4 51 CONECT O1 1 C15 CONECT C15 3 O1 N4 C13 CONECT N4 3 C15 C16 H11 CONECT C16 4 N4 C18 C17 H3 CONECT C18 3 C16 C23 C19 CONECT C23 3 C18 C22 H19 CONECT C22 3 C23 C21 H18 CONECT C21 3 C22 C20 H17 CONECT C20 3 C21 C19 H16 CONECT C19 3 C18 C20 H15 CONECT C17 4 C16 O2 H12 H13 CONECT O2 2 C17 H14 CONECT C13 3 C15 C12 N3 CONECT C12 3 C13 C11 H9 CONECT N3 3 C13 C14 H2 CONECT C14 3 N3 C11 H10 CONECT C11 3 C12 C14 C10 CONECT C10 3 C11 N2 C8 CONECT N2 3 C10 N1 H1 CONECT N1 2 N2 C9 CONECT C9 3 N1 C8 H8 CONECT C8 3 C10 C9 C4 CONECT C4 3 C8 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 C1 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H11 1 N4 CONECT H3 1 C16 CONECT H19 1 C23 CONECT H18 1 C22 CONECT H17 1 C21 CONECT H16 1 C20 CONECT H15 1 C19 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 O2 CONECT H9 1 C12 CONECT H2 1 N3 CONECT H10 1 C14 CONECT H1 1 N2 CONECT H8 1 C9 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET EK4 51 HETNAM EK4 N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluorometh HETNAM 2 EK4 yl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide FORMUL EK4 C23 H19 F3 N4 O2 RESIDUE EK5 49 CONECT O1 1 C14 CONECT C14 3 O1 N4 C12 CONECT N4 3 C14 C15 H10 CONECT C15 4 N4 C16 H12 H11 CONECT C16 3 C15 C23 C17 CONECT C23 3 C16 C22 H19 CONECT C22 3 C23 C21 H18 CONECT C21 3 C22 O2 C18 CONECT O2 2 C21 C20 CONECT C20 4 O2 C19 H17 H16 CONECT C19 4 C20 C18 H15 H14 CONECT C18 3 C21 C19 C17 CONECT C17 3 C16 C18 H13 CONECT C12 3 C14 C11 N3 CONECT C11 3 C12 C10 H8 CONECT N3 3 C12 C13 H2 CONECT C13 3 N3 C10 H9 CONECT C10 3 C11 C13 C9 CONECT C9 3 C10 N2 C7 CONECT N2 3 C9 N1 H1 CONECT N1 2 N2 C8 CONECT C8 3 N1 C7 H7 CONECT C7 3 C9 C8 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT H10 1 N4 CONECT H12 1 C15 CONECT H11 1 C15 CONECT H19 1 C23 CONECT H18 1 C22 CONECT H17 1 C20 CONECT H16 1 C20 CONECT H15 1 C19 CONECT H14 1 C19 CONECT H13 1 C17 CONECT H8 1 C11 CONECT H2 1 N3 CONECT H9 1 C13 CONECT H1 1 N2 CONECT H7 1 C8 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET EK5 49 HETNAM EK5 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1 HETNAM 2 EK5 -benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide FORMUL EK5 C23 H19 Cl1 N4 O2 RESIDUE EK6 65 CONECT CL2 1 C27 CONECT C27 3 CL2 C6 C26 CONECT C6 3 C27 C5 C7 CONECT C5 4 C6 N1 H1 H2 CONECT N1 3 C5 C4 H3 CONECT C4 4 N1 C3 H5 H6 CONECT C3 3 C4 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H7 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C26 3 C27 C9 H12 CONECT C9 3 C26 C8 C10 CONECT C8 3 C9 C7 H13 CONECT C7 3 C6 C8 H14 CONECT C10 3 C9 C12 C11 CONECT C12 3 C10 N3 C13 CONECT N3 3 C12 N2 H15 CONECT N2 2 N3 C11 CONECT C11 3 C10 N2 H16 CONECT C13 3 C12 C25 C14 CONECT C25 3 C13 C15 H17 CONECT C15 3 C25 N4 C16 CONECT N4 3 C15 C14 H18 CONECT C14 3 C13 N4 H19 CONECT C16 3 C15 O3 N5 CONECT O3 1 C16 CONECT N5 3 C16 C17 H20 CONECT C17 4 N5 C18 C19 H21 CONECT C18 4 C17 O4 H22 H23 CONECT O4 2 C18 H24 CONECT C19 3 C17 C24 C20 CONECT C24 3 C19 C23 H25 CONECT C23 3 C24 CL1 C22 CONECT CL1 1 C23 CONECT C22 3 C23 F C21 CONECT F 1 C22 CONECT C21 3 C22 C20 H26 CONECT C20 3 C19 C21 H27 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C26 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 N3 CONECT H16 1 C11 CONECT H17 1 C25 CONECT H18 1 N4 CONECT H19 1 C14 CONECT H20 1 N5 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 O4 CONECT H25 1 C24 CONECT H26 1 C21 CONECT H27 1 C20 END HET EK6 65 HETNAM EK6 ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluoroph HETNAM 2 EK6 enyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyra HETNAM 3 EK6 zol-4-yl]benzyl}glycinate FORMUL EK6 C27 H26 Cl2 F1 N5 O4 RESIDUE EK7 43 CONECT N5 1 C19 CONECT C19 2 N5 C1 CONECT C1 3 C19 C2 S CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 C8 H4 H5 CONECT C8 4 C9 C7 H2 H3 CONECT C7 3 C8 C4 C6 CONECT C4 3 C7 C3 N1 CONECT C3 3 C2 C4 C16 CONECT C16 3 C3 N4 S CONECT N4 3 C16 C18 C17 CONECT C18 4 N4 H16 H15 H17 CONECT C17 4 N4 H14 H12 H13 CONECT S 2 C1 C16 CONECT C6 3 C7 N2 H1 CONECT N2 2 C6 C5 CONECT C5 3 N2 N1 N3 CONECT N1 2 C4 C5 CONECT N3 3 C5 C10 H6 CONECT C10 3 N3 C15 C11 CONECT C15 3 C10 C14 H11 CONECT C14 3 C15 C13 H10 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 O C11 CONECT O 2 C12 H8 CONECT C11 3 C10 C12 H7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H16 1 C18 CONECT H15 1 C18 CONECT H17 1 C18 CONECT H14 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H1 1 C6 CONECT H6 1 N3 CONECT H11 1 C15 CONECT H10 1 C14 CONECT H9 1 C13 CONECT H8 1 O CONECT H7 1 C11 END HET EK7 43 HETNAM EK7 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydr HETNAM 2 EK7 othieno[3,4-h]quinazoline-7-carbonitrile FORMUL EK7 C19 H17 N5 O1 S1 RESIDUE EK8 76 CONECT N89 3 C80 C84 C98 CONECT C80 4 N89 C81 H1 H2 CONECT C81 4 C80 C82 H3 H4 CONECT C82 4 C81 C83 H5 H6 CONECT C83 4 C82 C84 H7 H8 CONECT C84 4 N89 C83 H9 H10 CONECT C99 3 C98 C22 H11 CONECT C98 3 N89 C99 C19 CONECT C19 3 C98 C17 H12 CONECT C17 3 C19 C87 H13 CONECT C87 3 C17 C22 C97 CONECT C22 3 C99 C87 H14 CONECT C97 3 C87 O99 N99 CONECT O99 1 C97 CONECT N99 3 C97 C15 H15 CONECT C15 4 N99 C8 H16 H17 CONECT C8 3 C15 C9 C7 CONECT C9 3 C8 O3 C10 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT C14 4 C13 H22 H23 H24 CONECT C10 3 C9 C11 H25 CONECT C11 3 C10 C6 H26 CONECT C6 3 C11 C5 C7 CONECT C5 4 C6 C2 H27 H28 CONECT C2 4 C5 C3 C1 H29 CONECT C3 4 C2 C4 H30 H31 CONECT C4 3 C3 C51 C55 CONECT C51 3 C4 C52 H32 CONECT C52 3 C51 C53 H33 CONECT C53 3 C52 C54 H34 CONECT C54 3 C53 C55 H35 CONECT C55 3 C4 C54 H36 CONECT C7 3 C8 C6 H37 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H38 CONECT H1 1 C80 CONECT H2 1 C80 CONECT H3 1 C81 CONECT H4 1 C81 CONECT H5 1 C82 CONECT H6 1 C82 CONECT H7 1 C83 CONECT H8 1 C83 CONECT H9 1 C84 CONECT H10 1 C84 CONECT H11 1 C99 CONECT H12 1 C19 CONECT H13 1 C17 CONECT H14 1 C22 CONECT H15 1 N99 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C5 CONECT H28 1 C5 CONECT H29 1 C2 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C51 CONECT H33 1 C52 CONECT H34 1 C53 CONECT H35 1 C54 CONECT H36 1 C55 CONECT H37 1 C7 CONECT H38 1 O2 END HET EK8 76 HETNAM EK8 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}m HETNAM 2 EK8 ethyl)-4-propoxyphenyl]propanoic acid FORMUL EK8 C32 H38 N2 O4 RESIDUE EK9 52 CONECT O2 1 C3 CONECT C3 3 O2 N1 C4 CONECT N1 3 C3 C2 H6 CONECT C2 4 N1 C19 C1 H1 CONECT C19 3 C2 C24 C20 CONECT C24 3 C19 C23 H22 CONECT C23 3 C24 C22 H21 CONECT C22 3 C23 C21 H20 CONECT C21 3 C22 C20 H19 CONECT C20 3 C19 C21 H18 CONECT C1 4 C2 O1 H4 H5 CONECT O1 2 C1 H3 CONECT C4 3 C3 C7 N2 CONECT C7 3 C4 C6 H8 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 N2 H7 CONECT N2 3 C4 C5 H2 CONECT C8 3 C6 C11 N3 CONECT C11 3 C8 C12 C10 CONECT C12 4 C11 H12 H10 H11 CONECT C10 3 C11 N4 H9 CONECT N4 2 C10 C9 CONECT C9 3 N4 N3 C13 CONECT N3 2 C8 C9 CONECT C13 3 C9 C18 C14 CONECT C18 3 C13 C17 H17 CONECT C17 3 C18 C16 H16 CONECT C16 3 C17 C15 H15 CONECT C15 3 C16 C14 H14 CONECT C14 3 C13 C15 H13 CONECT H6 1 N1 CONECT H1 1 C2 CONECT H22 1 C24 CONECT H21 1 C23 CONECT H20 1 C22 CONECT H19 1 C21 CONECT H18 1 C20 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H3 1 O1 CONECT H8 1 C7 CONECT H7 1 C5 CONECT H2 1 N2 CONECT H12 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H9 1 C10 CONECT H17 1 C18 CONECT H16 1 C17 CONECT H15 1 C16 CONECT H14 1 C15 CONECT H13 1 C14 END HET EK9 52 HETNAM EK9 N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpy HETNAM 2 EK9 rimidin-4-yl)-1H-pyrrole-2-carboxamide FORMUL EK9 C24 H22 N4 O2 RESIDUE EKB 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N1E CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C1K CONECT C5 3 C4 C6 C1H CONECT C6 3 N1 C5 N1F CONECT C1A 4 C1K H1A H1AA H1AB CONECT C1B 4 O1O H1B H1BA H1BB CONECT C1C 4 O1P H1C H1CA H1CB CONECT C1D 4 O1Q H1D H1DA H1DB CONECT N1E 3 C2 HN1E HN1A CONECT N1F 3 C6 HN1F HN1B CONECT C1G 2 C1H C1L CONECT C1H 2 C5 C1G CONECT C1I 3 C1S C1V H1I CONECT C1J 3 C1S C1W H1J CONECT C1K 4 C4 C1A H1K H1KA CONECT C1L 4 C1G C1S H1L H1LA CONECT O1O 2 C1B C1V CONECT O1P 2 C1C C1W CONECT O1Q 2 C1D C1Y CONECT C1S 3 C1I C1J C1L CONECT C1V 3 C1I O1O C1Y CONECT C1W 3 C1J O1P C1Y CONECT C1Y 3 O1Q C1V C1W CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT HN1E 1 N1E CONECT HN1A 1 N1E CONECT HN1F 1 N1F CONECT HN1B 1 N1F CONECT H1I 1 C1I CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1L 1 C1L CONECT H1LA 1 C1L END HET EKB 47 HETNAM EKB 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyr HETNAM 2 EKB imidine-2,4-diamine FORMUL EKB C18 H22 N4 O3 RESIDUE EKE 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 4 CA O CMK H CONECT O 2 C HO CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT H 1 C CONECT HO 1 O CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK END HET EKE 23 HETSYN EKE EPISULFIDE METHYLGLUTAMATE HETNAM EKE (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID FORMUL EKE C6 H13 N1 O3 RESIDUE EKO 39 CONECT O 2 CB CB2 CONECT CL1 1 CD1 CONECT CL2 1 CZ CONECT CL3 1 CZ2 CONECT CB 4 O CG CB3 HB CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CL2 CE1 CE2 CONECT CB2 4 O CG2 HB2 HB2A CONECT CB3 4 CB CG4 HB3 HB3A CONECT CD1 3 CL1 CG CE1 CONECT ND1 2 CE5 CG4 CONECT CD2 3 CG CE2 HD2 CONECT CD3 3 CE3 CG2 HD3 CONECT CD4 3 CE4 CG2 HD4 CONECT CD5 3 NE2 CG4 HD5 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT NE2 3 CD5 CE5 HNE2 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CE5 3 ND1 NE2 HE5 CONECT CG2 3 CB2 CD3 CD4 CONECT CG4 3 CB3 ND1 CD5 CONECT CZ2 3 CL3 CE3 CE4 CONECT HB 1 CB CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNE2 1 NE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 END HET EKO 39 HETNAM EKO 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e HETNAM 2 EKO thyl]-1H-imidazole FORMUL EKO C18 H15 Cl3 N2 O1 RESIDUE EL 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 C14 CONECT C10 3 C8 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 C13 N18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 END HET EL 34 HETNAM EL ELLIPTICINE FORMUL EL C17 H15 N2 1+ RESIDUE EL3 39 CONECT CAI 4 CAO CAM HAI HAIA CONECT CAO 4 CAI CAH CAK CAL CONECT CAH 4 CAO CAG HAH HAHA CONECT CAG 4 CAH CAM HAG HAGA CONECT CAM 4 CAI CAG CAN HAM CONECT CAN 4 CAM CAC CAD CAJ CONECT CAC 4 CAN HAC HACA HACB CONECT CAD 4 CAN HAD HADA HADB CONECT CAJ 3 CAN CAA CAK CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAK 3 CAO CAJ CAE CONECT CAE 4 CAK CAF HAE HAEA CONECT CAF 4 CAE CAL HAF HAFA CONECT CAL 4 CAO CAF CAB HAL CONECT CAB 4 CAL HAB HABA HABB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAL 1 CAL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET EL3 39 HETSYN EL3 2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec HETSYN 2 EL3 -3-en HETNAM EL3 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1 HETNAM 2 EL3 H-3a,6-methanoazulene FORMUL EL3 C15 H24 RESIDUE ELA 54 CONECT CA 4 C C3 HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT C3 4 CA C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HXT 1 OXT END HET ELA 54 HETNAM ELA 9-OCTADECENOIC ACID FORMUL ELA C18 H34 O2 RESIDUE ELD 55 CONECT C1 3 N1 O2 C2 CONECT N1 3 C1 HN11 HN12 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ELD 55 HETSYN ELD ELAIDOYLAMIDE HETNAM ELD (9E)-OCTADEC-9-ENAMIDE FORMUL ELD C18 H35 N1 O1 RESIDUE ELI 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 1 C10 CONECT C10 3 C3 O7 C15 CONECT C11 3 C4 C14 O16 CONECT C14 3 C11 C15 C17 CONECT C15 3 C10 C14 C18 CONECT O16 1 C11 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C43 H261 H262 CONECT C43 3 C26 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO45 1 O45 END HET ELI 39 HETNAM ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANO HETNAM 2 ELI IC ACID FORMUL ELI C17 H18 O4 RESIDUE ELJ 51 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 S1 N2 CONECT N1 3 C1 C5 OS1 CONECT C7 3 C8 C12 N2 CONECT S1 2 C6 OS1 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C7 C11 H9 CONECT C13 4 OS1 C14 C18 C19 CONECT C14 4 OS1 C13 C15 H231 CONECT C15 4 OS1 C14 C16 H211 CONECT C16 4 OS1 C15 C17 C20 CONECT C17 4 OS1 C16 C18 H221 CONECT N2 3 C6 C7 H10 CONECT C18 4 OS1 C13 C17 H24 CONECT C19 4 C13 H14 H15 H16 CONECT C20 4 C16 C21 C22 H17 CONECT C21 4 C20 H18 H19 H20 CONECT C22 4 C20 H21 H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H10 1 N2 CONECT CL1 1 OS1 CONECT H211 1 C15 CONECT H221 1 C17 CONECT H231 1 C14 CONECT H24 1 C18 END HET ELJ 51 HETNAM ELJ chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioam HETNAM 2 ELJ ide)osmium(II) FORMUL ELJ C22 H24 Cl1 N2 Os1 S1 RESIDUE ELP 48 CONECT C3 3 C2 C4 O1 CONECT C2 3 C3 N1 C2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 HC6 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N2 H4A CONECT N2 2 C4A C CONECT C 4 N2 CA1 CA2 P2 CONECT CA1 4 C HA11 HA12 HA13 CONECT CA2 3 C CB2 CB1 CONECT P2 4 C O6 O7 O8 CONECT O6 1 P2 CONECT O7 2 P2 HO7 CONECT O8 2 P2 HO8 CONECT O1 2 C3 HO1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT O2 2 C5A P1 CONECT P1 4 O2 O3 O4 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD HG2 CONECT CD 3 CG2 CG1 HCD CONECT CG1 3 CD CB1 HG1 CONECT CB1 3 CA2 CG1 HB1 CONECT HC6 1 C6 CONECT H4A 1 C4A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT HO1 1 O1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 CONECT HB2 1 CB2 CONECT HG2 1 CG2 CONECT HCD 1 CD CONECT HG1 1 CG1 CONECT HB1 1 CB1 END HET ELP 48 HETNAM ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 ELP YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONI HETNAM 3 ELP C ACID FORMUL ELP C16 H20 N2 O8 P2 RESIDUE ELV 54 CONECT CAA 4 OAR HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAD 2 CAS HOAD CONECT OAE 1 CAZ CONECT OAF 2 CAP HOAF CONECT OAG 1 CAS CONECT FAH 1 CAU CONECT CLAI 1 CAT CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAW CBA HAM CONECT CAN 3 CAX CBB HAN CONECT CAO 3 CAY NBE HAO CONECT CAP 4 OAF CBD HAP HAPA CONECT CAQ 4 CAV CAW HAQ HAQA CONECT OAR 2 CAA CAX CONECT CAS 3 OAD OAG CAY CONECT CAT 3CLAI CAK CAU CONECT CAU 3 FAH CAT CAV CONECT CAV 3 CAL CAQ CAU CONECT CAW 3 CAM CAQ CAX CONECT CAX 3 CAN OAR CAW CONECT CAY 3 CAO CAS CAZ CONECT CAZ 3 OAE CAY CBA CONECT CBA 3 CAM CAZ CBB CONECT CBB 3 CAN CBA NBE CONECT CBC 4 CAB CAC CBD HBC CONECT CBD 4 CAP CBC NBE HBD CONECT NBE 3 CAO CBB CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HBC 1 CBC CONECT HBD 1 CBD END HET ELV 54 HETSYN ELV Elvitegravir, GS9137, JTK 303 HETNAM ELV 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2 HETNAM 2 ELV -methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-c HETNAM 3 ELV arboxylic acid FORMUL ELV C23 H23 Cl1 F1 N1 O5 RESIDUE ELY 36 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ CT1 HH1 HH1A CONECT CH2 4 NZ CT2 HH2 HH2A CONECT CT1 4 CH1 HT1 HT1A HT1B CONECT CT2 4 CH2 HT2 HT2A HT2B CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HT1 1 CT1 CONECT HT1A 1 CT1 CONECT HT1B 1 CT1 CONECT HT2 1 CT2 CONECT HT2A 1 CT2 CONECT HT2B 1 CT2 END HET ELY 36 HETNAM ELY N~6~,N~6~-diethyl-L-lysine FORMUL ELY C10 H22 N2 O2 RESIDUE EM1 125 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 N6 C7 H3 CONECT C4 4 C2 C8 O9 H4 CONECT O5 2 C2 C10 CONECT N6 3 C3 C10 C11 CONECT C7 4 C3 C12 C13 H7 CONECT C8 4 C4 C14 H8 H8A CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C11 4 N6 C17 H11 H11A CONECT C12 4 C7 H12 H12A H12B CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 H14 H14A H14B CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT C17 4 C11 C84 H17 H17A CONECT O18 1 C13 CONECT C19 4 C13 C23 C24 H19 CONECT O20 1 C15 CONECT C21 4 C15 C25 F25 C26 CONECT C23 4 C19 H23 H23A H23B CONECT C24 4 C19 C28 H24 H24A CONECT C25 4 C21 H25 H25A H25B CONECT F25 1 C21 CONECT C26 3 C21 O29 C30 CONECT C28 4 C24 O32 C33 C34 CONECT O29 1 C26 CONECT C30 4 C26 C34 C35 H30 CONECT O32 2 C28 C38 CONECT C33 4 C28 H33 H33A H33B CONECT C34 4 C28 C30 O39 H34 CONECT C35 4 C30 H35 H35A H35B CONECT C38 4 O32 H38 H38A H38B CONECT O39 2 C34 C42 CONECT C42 4 O39 C44 O45 H42 CONECT C44 4 C42 O48 C49 H44 CONECT O45 2 C42 C50 CONECT O48 2 C44 HO48 CONECT C49 4 C44 N53 C54 H49 CONECT C50 4 O45 C54 C55 H50 CONECT N53 3 C49 C57 C58 CONECT C54 4 C49 C50 H54 H54A CONECT C55 4 C50 H55 H55A H55B CONECT C57 4 N53 H57 H57A H57B CONECT C58 4 N53 H58 H58A H58B CONECT N71 3 C72 HN71 HN7A CONECT C72 3 N71 C73 C77 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 C78 CONECT C77 3 C72 C76 H77 CONECT C78 3 C76 C79 N82 CONECT C79 3 C78 N80 H79 CONECT N80 3 C79 N81 C83 CONECT N81 2 N80 N82 CONECT N82 2 C78 N81 CONECT C83 4 N80 C84 H83 H83A CONECT C84 4 C17 C83 H84 H84A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT HN71 1 N71 CONECT HN7A 1 N71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H77 1 C77 CONECT H79 1 C79 CONECT H83 1 C83 CONECT H83A 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 END HET EM1 125 HETSYN EM1 CEM-101 HETNAM EM1 (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophe HETNAM 2 EM1 nyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-m HETNAM 3 EM1 ethoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetr HETNAM 4 EM1 adecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10- HETNAM 5 EM1 yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyr HETNAM 6 EM1 anoside FORMUL EM1 C43 H65 F1 N6 O10 RESIDUE EM7 34 CONECT C13 4 N7 H131 H132 H133 CONECT N7 3 C13 C12 H7 CONECT C12 3 N7 O1 C5 CONECT O1 1 C12 CONECT C5 3 C12 N6 C4 CONECT N6 2 C5 C2 CONECT C4 3 C5 N8 N5 CONECT N8 3 C4 H81N H82N CONECT N5 2 C4 C3 CONECT C3 3 N5 C2 H3 CONECT C2 3 N6 C3 C7 CONECT C7 3 C2 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C6 3 C7 C11 H6 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C1 CONECT C1 3 C9 N2 N1 CONECT N2 2 C1 N3 CONECT N3 2 N2 N4 CONECT N4 2 N3 N1 CONECT N1 3 C1 N4 H1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H7 1 N7 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 N1 END HET EM7 34 HETNAM EM7 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE HETNAM 2 EM7 -2-CARBOXAMIDE FORMUL EM7 C13 H12 N8 O1 RESIDUE EMA 40 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A C5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT C5' 4 PA O5' H5'1 H5'2 CONECT O5' 2 C5' C4' CONECT C4' 4 O5' C1' H4'1 H4'2 CONECT C1' 4 C4' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT H1G 1 O1G xxCONECT H3G 1 O3G xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET EMA 40 HETSYN EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE HETNAM EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHAT HETNAM 2 EMA E FORMUL EMA C8 H14 N5 O10 P3 RESIDUE EMB 16 CONECT C1 4 C2 H13 H12 H11 CONECT C2 4 C1 O1 H22 H21 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 H43 H42 H41 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 N1 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 END HET EMB 16 HETNAM EMB METHYL-CARBAMIC ACID ETHYL ESTER FORMUL EMB C4 H9 N1 O2 RESIDUE EMC 8 CONECT HG 1 C1 CONECT C1 4 HG C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET EMC 8 HETNAM EMC ETHYL MERCURY ION FORMUL EMC C2 H5 Hg1 1+ RESIDUE EMD 53 CONECT S1 2 C2 C6 CONECT C2 3 S1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 4 S1 C5 C7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 N14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C11 C15 C18 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT C18 3 N14 O18 C19 CONECT O18 1 C18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O21 C22 CONECT O21 2 C21 C25 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 O21 H251 H252 H253 CONECT C26 4 O22 H261 H262 H263 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET EMD 53 HETNAM EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLI HETNAM 2 EMD N-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE FORMUL EMD C22 H23 N3 O4 S1 RESIDUE EME 22 CONECT C7 4 N2 H1 H2 H3 CONECT N2 3 C7 CA H4 CONECT CA 4 N2 C CB H6 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CD H9 H10 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H11 CONECT OXT 2 C H12 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 N2 CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG CONECT H11 1 OE1 CONECT H12 1 OXT END HET EME 22 HETNAM EME N-methyl-L-glutamic acid FORMUL EME C6 H11 N1 O4 RESIDUE EMF 33 CONECT O9 1 C9 CONECT C9 3 O9 O10 C8 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C8 4 C9 C14 C7 H8 CONECT C14 4 C8 C7 H141 H142 CONECT C7 4 C8 C14 C1 H7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C13 CONECT C13 4 O3 H131 H132 H133 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O4 CONECT O4 2 C4 HO4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 END HET EMF 33 HETNAM EMF ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropane HETNAM 2 EMF carboxylate FORMUL EMF C13 H16 O4 RESIDUE EMH 70 CONECT C4 3 C6 C2 H4 CONECT C5 3 C6 C18 C3 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C2 C16 CONECT C8 3 C7 C17 N9 CONECT C10 3 C12 C11 N25 CONECT C13 3 C15 C11 H13 CONECT C15 3 C13 C14 C16 CONECT C17 4 C8 C21 C22 C14 CONECT C21 4 C17 H21 H21A H21B CONECT C22 4 C17 H22 H22A H22B CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C28 C27 N31 H26 CONECT C28 4 C26 C30 H28 H28A CONECT N19 1 C18 CONECT C18 2 C5 N19 CONECT C3 3 C5 C1 H3 CONECT C1 3 C3 C2 N9 CONECT C2 3 C4 C7 C1 CONECT N9 3 C8 C1 H9 CONECT C14 3 C15 C17 C12 CONECT C16 3 C7 C15 O20 CONECT O20 1 C16 CONECT C12 3 C10 C14 H12 CONECT C11 3 C10 C13 C23 CONECT C23 4 C24 C11 H23 H23A CONECT N25 3 C10 C29 C30 CONECT C29 4 N25 C27 H29 H29A CONECT C27 4 C26 C29 H27 H27A CONECT C30 4 C28 N25 H30 H30A CONECT N31 3 C26 C32 C33 CONECT C32 4 N31 C34 H32 H32A CONECT C34 4 C32 O36 H34 H34A CONECT O36 2 C34 C35 CONECT C35 4 O36 C33 H35 H35A CONECT C33 4 N31 C35 H33 H33A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H9 1 N9 END HET EMH 70 HETNAM EMH 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-y HETNAM 2 EMH l]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitr HETNAM 3 EMH ile FORMUL EMH C30 H34 N4 O2 RESIDUE EMJ 47 CONECT C2 3 C3 C7 O9 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 O10 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H1 CONECT C7 3 C2 C6 O11 CONECT O8 1 C5 CONECT O9 1 C2 CONECT O10 2 C4 H2 CONECT O11 2 C7 H3 CONECT C12 4 C3 C13 H4 H25 CONECT C13 4 C12 C14 H5 H26 CONECT C14 4 C13 C15 H6 H7 CONECT C15 4 C14 C16 H8 H9 CONECT C16 4 C15 C17 H10 H11 CONECT C17 4 C16 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 C21 H18 H19 CONECT C21 4 C20 C22 H20 H21 CONECT C22 4 C21 H22 H23 H24 CONECT H1 1 C6 CONECT H2 1 O10 CONECT H3 1 O11 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C12 CONECT H26 1 C13 END HET EMJ 47 HETNAM EMJ 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione FORMUL EMJ C17 H26 O4 RESIDUE EMK 162 CONECT C1 3 C2 O70 O75 CONECT F1 1 C84 CONECT S1 4 C89 C92 O94 O95 CONECT C2 4 C1 C3 C16 H2 CONECT C3 4 C2 C4 O71 H3 CONECT C4 4 C3 C5 C17 H4 CONECT C5 4 C4 C6 O42 H5 CONECT C6 4 C5 C7 C18 O72 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C19 H8 CONECT C9 4 C8 N9 H9 H9A CONECT N9 3 C9 C12 C38 CONECT C10 4 C21 O71 O78 H10 CONECT C12 4 N9 C13 C20 H12 CONECT C13 4 C12 C14 O73 H13 CONECT C14 4 C13 C15 C23 O74 CONECT C15 4 C14 C24 O75 H15 CONECT C16 4 C2 H16 H16A H16B CONECT C17 4 C4 H17 H17A H17B CONECT C18 4 C6 H18 H18A H18B CONECT C19 4 C8 H19 H19A H19B CONECT C20 4 C12 H20 H20A H20B CONECT C21 4 C10 C26 H21 H21A CONECT C23 4 C14 H23 H23A H23B CONECT C24 4 C15 C25 H24 H351 CONECT C25 4 C24 H25 H25A H381 CONECT C26 4 C21 C28 C34 O76 CONECT C28 4 C26 C30 O77 H28 CONECT C30 4 C28 C32 O78 H30 CONECT C32 4 C30 H32 H32A H32B CONECT C34 4 C26 H34 H34A H34B CONECT C35 4 O76 H35 H35A H35B CONECT C38 4 N9 H38 H38A H38B CONECT C39 4 C40 O41 O42 H39 CONECT C40 4 C39 C43 O44 H40 CONECT O41 2 C39 C47 CONECT O42 2 C5 C39 CONECT C43 4 C40 C45 N46 H43 CONECT O44 2 C40 HO44 CONECT C45 4 C43 C47 H45 H45A CONECT N46 3 C43 C50 C81 CONECT C47 4 O41 C45 C48 H47 CONECT C48 4 C47 H48 H48A H48B CONECT C50 4 N46 H50 H50A H50B CONECT O70 1 C1 CONECT O71 2 C3 C10 CONECT O72 2 C6 HO72 CONECT O73 2 C13 HO73 CONECT O74 2 C14 HO74 CONECT O75 2 C1 C15 CONECT O76 2 C26 C35 CONECT O77 2 C28 HO77 CONECT O78 2 C10 C30 CONECT C81 4 N46 C82 H81 H81A CONECT N81 3 N82 C83 C93 CONECT C82 4 C81 C94 H82 H82A CONECT N82 2 N81 N83 CONECT C83 4 N81 C84 C85 H83 CONECT N83 2 N82 C95 CONECT C84 4 F1 C83 H84 H84A CONECT C85 4 C83 C86 O96 H85 CONECT C86 3 C85 C87 C91 CONECT C87 3 C86 C88 H87 CONECT C88 3 C87 C89 H88 CONECT C89 3 S1 C88 C90 CONECT C90 3 C89 C91 H90 CONECT C91 3 C86 C90 H91 CONECT C92 4 S1 H92 H92A H92B CONECT C93 3 N81 C95 H93 CONECT C94 4 C82 C95 H94 H94A CONECT O94 1 S1 CONECT C95 3 N83 C93 C94 CONECT O95 1 S1 CONECT O96 2 C85 HO96 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H351 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H381 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT HO44 1 O44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT HO72 1 O72 CONECT HO73 1 O73 CONECT HO74 1 O74 CONECT HO77 1 O77 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H87 1 C87 CONECT H88 1 C88 CONECT H90 1 C90 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H92A 1 C92 CONECT H92B 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H94A 1 C94 CONECT HO96 1 O96 END HET EMK 162 HETNAM EMK (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-tri HETNAM 2 EMK hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6- HETNAM 3 EMK trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2 HETNAM 4 EMK -[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl HETNAM 5 EMK )propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1 HETNAM 6 EMK -oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl- HETNAM 7 EMK 3-O-methyl-alpha-L-ribo-hexopyranoside FORMUL EMK C52 H88 F1 N5 O15 S1 RESIDUE EML 56 CONECT C1 3 C7 C8 C10 CONECT N1 3 C5 C11 HN1 CONECT O1 2 C17 HO1 CONECT S1 2 N6 C11 CONECT C2 3 C3 N3 H2 CONECT N2 2 C6 C9 CONECT C3 3 C2 N7 C19 CONECT N3 3 C2 C6 C7 CONECT C4 4 N8 C16 H4 H5 CONECT N4 3 N5 C10 HN4 CONECT C5 3 N1 C6 N7 CONECT N5 2 N4 C8 CONECT C6 3 N2 N3 C5 CONECT N6 2 S1 C14 CONECT C7 3 C1 N3 C9 CONECT N7 2 C3 C5 CONECT C8 3 C1 N5 H8 CONECT N8 3 C4 C13 C15 CONECT C9 3 N2 C7 H9 CONECT C10 3 C1 N4 H10 CONECT C11 3 N1 S1 C12 CONECT C12 3 C11 C14 H12 CONECT C13 4 N8 C14 H13 H13A CONECT C14 3 N6 C12 C13 CONECT C15 4 N8 C17 C18 C20 CONECT C16 4 C4 H16 H16A H15 CONECT C17 4 O1 C15 H17 H17A CONECT C18 4 C15 H18 H18A H18B CONECT C19 4 C3 H19 H19A H19B CONECT C20 4 C15 H20 H20A H20B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET EML 56 HETSYN EML SCH 1473759 HETNAM EML 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a HETNAM 2 EML ]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-met HETNAM 3 EML hylpropan-1-ol FORMUL EML C20 H26 N8 O1 S1 RESIDUE EMM 14 CONECT C1 3 N C3 H1 CONECT C2 4 N H2C1 H2C2 H2C3 CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C2 C CONECT C3 3 C1 H3C1 H3C2 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT HXT 1 OXT END HET EMM 14 HETSYN EMM N,N-ETHYLMETHYLCARBAMATE HETNAM EMM [METHYL(VINYL)AMINO]METHANOL FORMUL EMM C4 H7 N1 O2 RESIDUE EMN 37 CONECT CAA 4 OAJ HAA HAAA HAAB CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAN HAC HACA HACB CONECT NAD 3 CAM HNAD HNAA CONECT CAE 4 CAF OAJ HAE HAEA CONECT CAF 4 CAE OAK HAF HAFA CONECT CAG 4 OAL CAM HAG HAGA CONECT CAH 4 OAK CAN HAH HAHA CONECT CAI 4 OAL CAN HAI HAIA CONECT OAJ 2 CAA CAE CONECT OAK 2 CAF CAH CONECT OAL 2 CAG CAI CONECT CAM 4 CAB NAD CAG HAM CONECT CAN 4 CAC CAH CAI HAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAM 1 CAM CONECT HAN 1 CAN END HET EMN 37 HETNAM EMN (2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}pr HETNAM 2 EMN opan-2-amine FORMUL EMN C10 H23 N1 O3 RESIDUE EMO 30 CONECT C1 3 O1 C2 C20 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 H101 H102 H103 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H17 1 O17 END HET EMO 30 HETSYN EMO EMODIN HETNAM EMO 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE FORMUL EMO C15 H10 O5 RESIDUE EMP 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C7 N4 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 O3 H81 H82 H83 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C8 CONECT N4 3 C4 C6 HN4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO1 1 O1 CONECT HN4 1 N4 END HET EMP 29 HETNAM EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PEN HETNAM 2 EMP TOPYRANOSIDE FORMUL EMP C8 H17 N1 O3 RESIDUE EMQ 65 CONECT N1 3 C26 C27 HN1 CONECT C2 3 C3 C5 C22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C4 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C11 C16 H9 CONECT C10 4 C6 C11 O15 H10 CONECT C11 4 C9 C10 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 O15 C26 H14 CONECT O15 2 C10 C14 CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C2 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C26 4 N1 C14 H26 H26A CONECT C27 3 N1 N28 O29 CONECT N28 3 C27 C30 HN28 CONECT O29 1 C27 CONECT C30 4 N28 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET EMQ 65 HETNAM EMQ 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-pheny HETNAM 2 EMQ l-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyran HETNAM 3 EMQ o[3,2-c]quinolin-2-yl]methyl}urea FORMUL EMQ C25 H31 F3 N4 O2 RESIDUE EMR 23 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C1' CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C2' HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' END HET EMR 23 HETNAM EMR N-AMINOETHYLMORPHOLINE FORMUL EMR C6 H14 N2 O1 RESIDUE EMT 23 CONECT SD 2 HG CE1 CONECT HG 2 SD C1 CONECT C1 4 HG C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT CE1 3 SD CD1 CZ CONECT CD1 3 CE1 CG1 HD1 CONECT CG1 3 CD1 CD2 HG1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CG CONECT CG 3 CZ OD2 OD1 CONECT OD2 2 CG HO CONECT OD1 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HD1 1 CD1 CONECT HG1 1 CG1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO 1 OD2 END HET EMT 23 HETNAM EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID FORMUL EMT C9 H10 Hg1 O2 S1 RESIDUE EMU 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N10 3 C6 C9 H10 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H10 1 N10 END HET EMU 28 HETSYN EMU BENZYLAMINOPURINE HETNAM EMU N-BENZYL-9H-PURIN-6-AMINE FORMUL EMU C12 H11 N5 RESIDUE EN1 21 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 3 C1 C3 O4 CONECT O2 2 C1 H81 CONECT C3 3 C2 C4 H3 CONECT O3 2 C7 HO3 CONECT C4 3 C3 C5 C9 CONECT O4 2 C2 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H81 1 O2 END HET EN1 21 HETNAM EN1 (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid FORMUL EN1 C9 H8 O4 RESIDUE ENA 73 CONECT N1 3 C2 C6 C10 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O5' CONECT C2 3 N1 N3 H2 CONECT O2 2 P1 P2 CONECT P2 4 O2 O4 O5 O6 CONECT N3 2 C2 C8 CONECT O3 1 P1 CONECT C4 3 N7 N9 H4 CONECT O4 2 P2 C6' CONECT C5 3 C6 N7 C8 CONECT O5 1 P2 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C9 HN6 CONECT O6 1 P2 CONECT N7 2 C4 C5 CONECT C8 3 N3 C5 N9 CONECT C9 3 N6 C10 H9 CONECT N9 3 C4 C8 C1' CONECT C0' 4 C8' O8' C9' H0' CONECT C1' 4 N9 C2' O2' H1' CONECT C10 3 N1 C9 H10 CONECT N11 3 C12 C16 C9' CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 3 C13 N17 O17 CONECT N17 3 C17 HN17 HN1A CONECT O17 1 C17 CONECT C2' 4 C1' C3' O4' H2' CONECT O2' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O2' C3' C5' H4' CONECT O4' 2 C2' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C6' 4 O4 C7' H6' H6'A CONECT O6' 2 C7' C9' CONECT C7' 4 C6' O6' C8' H7' CONECT O7' 2 C8' HO7' CONECT C8' 4 C0' C7' O7' H8' CONECT O8' 2 C0' HO8' CONECT C9' 4 C0' N11 O6' H9' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H0' 1 C0' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT HO7' 1 O7' CONECT H8' 1 C8' CONECT HO8' 1 O8' CONECT H9' 1 C9' END HET ENA 73 HETNAM ENA ETHENO-NAD FORMUL ENA C23 H27 N7 O14 P2 RESIDUE ENB 82 CONECT C1 4 C2 N1 C15 H1 CONECT C2 3 C1 C26 H2 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O1 CONECT C4 4 C3 N2 C5 H4 CONECT O1 1 C3 CONECT N2 3 C4 C11 HN2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 N2 C12 O2 CONECT C12 4 C11 N3 C20 H12 CONECT O2 1 C11 CONECT N3 3 C12 C13 HN3 CONECT C13 3 N3 O3 O4 CONECT O3 2 C13 C14 CONECT O4 1 C13 CONECT C14 4 O3 C23 C24 C25 CONECT C15 4 C1 C16 H151 H152 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N4 H181 H182 CONECT N4 3 C18 C19 HN4 CONECT C19 3 C16 N4 O5 CONECT O5 1 C19 CONECT C20 4 C12 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C14 H231 H232 H233 CONECT C24 4 C14 H241 H242 H243 CONECT C25 4 C14 H251 H252 H253 CONECT C26 3 C2 C27 H26 CONECT C27 3 C26 O6 O7 CONECT O6 2 C27 C28 CONECT O7 1 C27 CONECT C28 4 O6 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET ENB 82 HETSYN ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METH HETSYN 2 ENB YL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLI HETSYN 3 ENB DIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER HETNAM ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VA HETNAM 2 ENB LYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLI HETNAM 3 ENB DIN-3-YL]PENT-2-ENOATE FORMUL ENB C29 H42 N4 O7 RESIDUE ENC 10 CONECT C 2 N H CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ENC 10 HETNAM ENC ETHYL ISOCYANIDE FORMUL ENC C3 H6 N1 1+ RESIDUE END 48 CONECT OAB 2 CAP HAB CONECT CAP 4 OAB CAF CAS HAP CONECT CAF 3 CAP CAG HAF CONECT CAG 3 CAF CAQ HAG CONECT CAQ 4 CAG OAM CAT HAQ CONECT OAM 2 CAQ CAX CONECT CAX 4 OAM CAR CAV HAX CONECT CAR 4 CAX OAC CAW HAR CONECT OAC 2 CAR HAC CONECT CAW 4 CAR OAL CAU HAW CONECT OAL 2 CAW CAH CONECT CAH 4 OAL CAD HAH1 HAH2 CONECT CAD 3 CAH CAE HAD CONECT CAE 3 CAD CAJ HAE CONECT CAJ 4 CAE CAU HAJ1 HAJ2 CONECT CAU 4 CAW CAJ OAO HAU CONECT OAO 2 CAU CAV CONECT CAV 4 CAX OAO CAK HAV CONECT CAK 4 CAV CAT HAK1 HAK2 CONECT CAT 4 CAQ CAK OAN HAT CONECT OAN 2 CAT CAS CONECT CAS 4 CAP OAN CAI HAS CONECT CAI 4 CAS OAA HAI1 HAI2 CONECT OAA 2 CAI HAA CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAC 1 OAC CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAB 1 OAB END HET END 48 HETNAM END 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOX HETNAM 2 END Y-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL FORMUL END C17 H24 O7 RESIDUE ENE 60 CONECT OAB 2 CAT HAB CONECT CAT 4 OAB CAG CAX HAT CONECT CAG 3 CAT CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 4 CAF CAY HAM1 HAM2 CONECT CAY 4 CAM OAR CAU HAY CONECT OAR 2 CAY CAZ CONECT CAZ 4 OAR CAN CAV HAZ CONECT CAN 4 CAZ CBB HAN1 HAN2 CONECT CBB 4 CAN OAS CBD HBB CONECT OAS 2 CBB CBA CONECT CBA 4 OAS CAL CBC HBA CONECT CAL 4 CBA CAE HAL1 HAL2 CONECT CAE 3 CAL CAD HAE CONECT CAD 3 CAE CAJ HAD CONECT CAJ 4 CAD OAO HAJ1 HAJ2 CONECT OAO 2 CAJ CBC CONECT CBC 4 CBA OAO CAW HBC CONECT CAW 4 CBC OAC CBD HAW CONECT OAC 2 CAW HAC CONECT CBD 4 CBB CAW OAQ HBD CONECT OAQ 2 CBD CAV CONECT CAV 4 CAZ OAQ CAI HAV CONECT CAI 3 CAV CAH HAI CONECT CAH 3 CAI CAU HAH CONECT CAU 4 CAY CAH OAP HAU CONECT OAP 2 CAU CAX CONECT CAX 4 CAT OAP CAK HAX CONECT CAK 4 CAX OAA HAK1 HAK2 CONECT OAA 2 CAK HAA CONECT HAA 1 OAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAX 1 CAX CONECT HAU 1 CAU CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAV 1 CAV CONECT HBD 1 CBD CONECT HAW 1 CAW CONECT HAC 1 OAC CONECT HBC 1 CBC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAT 1 CAT CONECT HAB 1 OAB END HET ENE 60 HETNAM ENE (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10 HETNAM 2 ENE ,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4 HETNAM 3 ENE ,9,20-TRIENITOL FORMUL ENE C22 H30 O8 RESIDUE ENH 24 CONECT CL1 1 C11 CONECT CL2 1 C12 CONECT CL3 1 C5 CONECT CL 1 C10 CONECT CL8 1 C8 CONECT CL9 1 C8 CONECT C11 3 CL1 C12 C10 CONECT C12 3 CL2 C11 C5 CONECT C5 4 CL3 C12 C C8 CONECT C 4 C5 C9 C7 H1 CONECT C9 4 C C10 C6 H91 CONECT C10 4 CL C11 C9 C8 CONECT C8 4 CL8 CL9 C5 C10 CONECT N 3 C6 C7 CN CONECT C6 3 C9 N O CONECT O 1 C6 CONECT C7 3 C N O1 CONECT O1 1 C7 CONECT CN 4 N H11 H12 H13 CONECT H1 1 C CONECT H91 1 C9 CONECT H11 1 CN CONECT H12 1 CN CONECT H13 1 CN END HET ENH 24 HETNAM ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1. HETNAM 2 ENH 0(2,6)]DEC-8-ENE-3,5-DIONE FORMUL ENH C10 H5 Cl6 N1 O2 RESIDUE ENL 23 CONECT O2 1 C8 CONECT C8 3 O2 O5 C4 CONECT O5 2 C8 HO5 CONECT C4 4 C8 C6 C3 H4 CONECT C6 4 C4 C5 O1 H6 CONECT C5 4 C6 C1 H5 H5A CONECT O1 2 C6 C2 CONECT C3 4 C4 C7 C2 H3 CONECT C7 3 C3 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HO3 CONECT C2 4 O1 C3 C1 H2 CONECT C1 4 C5 C2 H1 H1A CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 END HET ENL 23 HETSYN ENL Endothall HETNAM ENL (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxyl HETNAM 2 ENL ic acid FORMUL ENL C8 H10 O5 RESIDUE ENM 68 CONECT C23 3 C24 C22 H23 CONECT C24 3 C23 F2 C25 CONECT F2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 F1 C27 CONECT F1 1 C26 CONECT C27 3 C26 C22 H27 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 O03 H211 H212 CONECT O03 2 C21 C20 CONECT C20 4 O03 C19 H201 H202 CONECT C19 4 C20 C12 H191 H192 CONECT C12 4 C19 C13 C11 C17 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C05 C09 H10 CONECT C05 4 C10 C18 C06 C04 CONECT C18 4 C05 H181 H182 H183 CONECT C06 4 C05 C01 H061 H062 CONECT C01 4 C06 C02 H011 H012 CONECT C02 3 C01 O02 C03 CONECT O02 1 C02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C05 C03 C07 H04 CONECT C07 4 C04 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C10 C08 C11 H09 CONECT C11 4 C12 C09 C15 H11 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 O01 H17 CONECT O01 2 C17 HO01 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO01 1 O01 END HET ENM 68 HETNAM ENM (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)O HETNAM 2 ENM XY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPEN HETNAM 3 ENM TA[A]PHENANTHREN-3-ONE FORMUL ENM C27 H36 F2 O3 RESIDUE ENO 21 CONECT O4 1 C2 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT O3 2 C7 HO3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 O4 C3 C1 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O1 END HET ENO 21 HETSYN ENO HPP HETNAM ENO 3-(4-HYDROXY-PHENYL)PYRUVIC ACID FORMUL ENO C9 H8 O4 RESIDUE ENP 66 CONECT P1 4 O1 O2 O5' O3 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 C1 CONECT N1 3 C6 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O3 2 P1 P2 CONECT P2 4 O3 O4 O5 O9' CONECT O4 2 P2 HO4 CONECT O5 1 P2 CONECT O9' 2 P2 C0' CONECT C0' 4 O9' C9' H0'1 H0'2 CONECT C9' 4 C0' O8' C8' H9' CONECT O8' 2 C9' C6' CONECT C8' 4 C9' O7' C7' H8' CONECT O7' 2 C8' HO'7 CONECT C7' 4 C8' O6' C6' H7' CONECT O6' 2 C7' HO'6 CONECT C6' 4 O8' C7' O6 H6' CONECT P3 4 O2' O7 O8 O9 CONECT O7 2 P3 HO7 CONECT O8 2 P3 HO8 CONECT O9 1 P3 CONECT C1 3 N6 C9 H1 CONECT C9 3 N1 C1 H9 CONECT O6 2 C6' HO6 xxCONECT HO1 1 O1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 xxCONECT HO4 1 O4 CONECT H0'1 1 C0' CONECT H0'2 1 C0' CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT HO'7 1 O7' CONECT H7' 1 C7' CONECT HO'6 1 O6' CONECT H6' 1 C6' xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H1 1 C1 CONECT H9 1 C9 CONECT HO6 1 O6 END HET ENP 66 HETNAM ENP ETHENO-NADP FORMUL ENP C17 H24 N5 O17 P3 RESIDUE ENQ 60 CONECT N1 3 C2 C6 C10 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O5' CONECT C2 3 N1 N3 H2 CONECT O2 2 P1 P2 CONECT P2 4 O2 O4 O5 O6 CONECT N3 2 C2 C8 CONECT O3 1 P1 CONECT C4 3 N7 N9 H4 CONECT O4 2 P2 C6' CONECT C5 3 C6 N7 C8 CONECT O5 1 P2 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C9 HN6 CONECT O6 1 P2 CONECT N7 2 C4 C5 CONECT O7 2 C9' HO7 CONECT C8 3 N3 C5 N9 CONECT C9 3 N6 C10 H9 CONECT N9 3 C4 C8 C1' CONECT C0' 4 C8' O8' C9' H0' CONECT C1' 4 N9 C2' O2' H1' CONECT C10 3 N1 C9 H10 CONECT C2' 4 C1' C3' O4' H2' CONECT O2' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O2' C3' C5' H4' CONECT O4' 2 C2' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C6' 4 O4 C7' H6' H6'A CONECT O6' 2 C7' C9' CONECT C7' 4 C6' O6' C8' H7' CONECT O7' 2 C8' HO7' CONECT C8' 4 C0' C7' O7' H8' CONECT O8' 2 C0' HO8' CONECT C9' 4 O7 C0' O6' H9' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H0' 1 C0' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT HO7' 1 O7' CONECT H8' 1 C8' CONECT HO8' 1 O8' CONECT H9' 1 C9' CONECT HO7 1 O7 END HET ENQ 60 HETNAM ENQ [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin HETNAM 2 ENQ -6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] HETNAM 3 ENQ [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]m HETNAM 4 ENQ ethyl phosphate FORMUL ENQ C17 H22 N5 O14 P2 1- RESIDUE ENS 65 CONECT C1 2 C11 N26 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C7 CL36 CONECT C6 3 C5 N27 H6 CONECT C7 3 C3 C5 C8 CONECT C8 3 C7 C9 N27 CONECT C9 3 C4 C8 N30 CONECT C10 3 C23 N28 O32 CONECT C11 3 C1 C12 C13 CONECT C12 3 C11 N30 N31 CONECT C13 3 C11 O33 O35 CONECT C14 3 C25 N29 O34 CONECT C15 4 C16 C19 H15 H15A CONECT C16 4 C15 C20 H16 H16A CONECT C17 4 C18 C21 H17 H17A CONECT C18 4 C17 C22 H18 H18A CONECT C19 4 C15 C23 H19 H19A CONECT C20 4 C16 N28 H20 H20A CONECT C21 4 C17 N29 H21 H21A CONECT C22 4 C18 N29 H22 H22A CONECT C23 4 C10 C19 N31 H23 CONECT C24 4 O35 H24 H24A H24B CONECT C25 4 C14 N28 H25 H25A CONECT N26 1 C1 CONECT N27 3 C6 C8 HN27 CONECT N28 3 C10 C20 C25 CONECT N29 3 C14 C21 C22 CONECT N30 3 C9 C12 H29 CONECT N31 3 C12 C23 HN31 CONECT O32 1 C10 CONECT O33 1 C13 CONECT O34 1 C14 CONECT O35 2 C13 C24 CONECT CL36 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT HN31 1 N31 CONECT H29 1 N30 END HET ENS 65 HETSYN ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3 HETSYN 2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3- HETSYN 3 ENS yl]amino}prop-2-enoate HETNAM ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3 HETNAM 2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3- HETNAM 3 ENS yl]amino}acrylate FORMUL ENS C25 H29 Cl1 N6 O4 RESIDUE ENT 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N1 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C8 C3 CONECT C8 4 C6 N2 H81 H82 CONECT N2 3 C8 C9 C11 CONECT C9 4 N2 C10 C7 H9 CONECT C10 3 C9 O3 N3 CONECT O3 1 C10 CONECT N3 3 C10 C16 HN3 CONECT C16 4 N3 H161 H162 H163 CONECT C7 4 C9 C3 H71 H72 CONECT C3 3 C1 C6 C7 CONECT C11 3 N2 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 C12 CONECT C12 4 O2 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET ENT 49 HETNAM ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 ENT NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL ENT C16 H23 N3 O6 S1 RESIDUE ENV 47 CONECT C2 3 C3 C4 O5 CONECT C3 4 C2 F4 H3 H3A CONECT C4 4 C2 C6 H4 H4A CONECT F4 1 C3 CONECT O5 1 C2 CONECT C6 4 C4 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C8 H10 H10A CONECT O11 1 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT C8 4 C10 N2 H12 H13 CONECT H10 1 C10 CONECT N2 3 C8 C91 H14 CONECT C91 3 N2 C101 O3 CONECT C101 4 C91 C11 O4 H15 CONECT C11 4C101 C12 C13 C14 CONECT O3 1 C91 CONECT O4 2C101 H16 CONECT C12 4 C11 O51 H17 H18 CONECT C13 4 C11 H19 H20 H21 CONECT C14 4 C11 H22 H23 H24 CONECT O51 2 C12 H25 CONECT H4A 1 C4 CONECT H7A 1 C7 CONECT H10A 1 C10 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 N2 CONECT H15 1C101 CONECT H16 1 O4 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 O51 END HET ENV 47 HETSYN ENV Fluoroacetyl carba(dethia)-pantetheine HETNAM ENV (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2, HETNAM 2 ENV 4-dihydroxy-3,3-dimethylbutanamide FORMUL ENV C14 H25 F1 N2 O5 RESIDUE ENW 45 CONECT C2 3 C3 O4 O5 CONECT C3 4 C2 F4 H3 H3A CONECT F4 1 C3 CONECT O4 2 C2 C6 CONECT O5 1 C2 CONECT C6 4 O4 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C71 H10 H10A CONECT O11 1 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT C71 4 C10 N2 H11 H12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT N2 3 C71 C8 H101 CONECT C8 3 N2 C91 O41 CONECT H101 1 N2 CONECT C91 4 C8 O51 C101 H13 CONECT O41 1 C8 CONECT O51 2 C91 H14 CONECT C101 4 C91 C11 C12 C13 CONECT C11 4C101 O6 H15 H16 CONECT C12 4C101 H17 H18 H19 CONECT C13 4C101 H20 H21 H22 CONECT O6 2 C11 H23 CONECT H11 1 C71 CONECT H12 1 C71 CONECT H13 1 C91 CONECT H14 1 O51 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 O6 END HET ENW 45 HETSYN ENW Fluoroacetyl oxa(dethia)-pantetheine HETNAM ENW 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-al HETNAM 2 ENW anyl}amino)ethyl fluoroacetate FORMUL ENW C13 H23 F1 N2 O6 RESIDUE ENX 92 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 O29 H5 CONECT C6 4 C5 C7 CL30 H6 CONECT C7 4 C6 C8 O31 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O45 CONECT C10 4 C9 C11 O32 H10 CONECT C11 4 C10 C12 O33 H11 CONECT C12 4 C11 C13 C34 H12 CONECT C13 3 C12 C14 CL35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 O37 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 C38 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C40 H27 CONECT C28 3 C27 O46 O47 CONECT O29 2 C5 C42 CONECT CL30 1 C6 CONECT O31 2 C7 H31 CONECT O32 2 C10 H32 CONECT O33 2 C11 H33 CONECT C34 4 C12 H341 H342 H343 CONECT CL35 1 C13 CONECT C36 4 C18 H361 H362 H363 CONECT O37 1 C23 CONECT C38 4 C25 C39 O41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C27 C39 H401 H402 CONECT O41 2 C38 H41 CONECT C42 3 O29 N43 O44 CONECT N43 3 C42 H431 H432 CONECT O44 1 C42 CONECT O45 1 C9 CONECT O46 1 C28 CONECT O47 2 C28 H47 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H31 1 O31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 O41 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H47 1 O47 END HET ENX 92 HETNAM ENX ENACYLOXIN IIA FORMUL ENX C33 H45 Cl2 N1 O11 RESIDUE EO9 28 CONECT F15 1 C14 CONECT C14 3 F15 C13 C7 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 F9 C7 CONECT F9 1 C8 CONECT C7 3 C14 C8 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C16 B H3 CONECT C16 4 C3 H161 H162 H163 CONECT B 4 C3 O1 O2 OXO CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXO 2 B HXO CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXO 1 OXO END HET EO9 28 HETNAM EO9 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy HETNAM 2 EO9 droxy-boron FORMUL EO9 C9 H11 B1 F2 N1 O4 1- RESIDUE EOA 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 O1 H9 CONECT O1 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 END HET EOA 22 HETNAM EOA N-PHENETHYL-FORMAMIDE FORMUL EOA C9 H11 N1 O1 RESIDUE EOB 36 CONECT OAF 2 PAU HAF CONECT PAU 4 OAF OAE OAC CAM CONECT OAE 2 PAU HAE CONECT OAC 1 PAU CONECT CAM 4 PAU CAQ HAM1 HAM2 CONECT CAQ 3 CAM OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS HAO CONECT CAS 3 NAO CAL CAJ CONECT CAL 3 CAS CAT HAL CONECT CAJ 3 CAS CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAL CAK NAP CONECT NAP 3 CAT CAR HAP CONECT CAR 3 NAP OAB CAN CONECT OAB 1 CAR CONECT CAN 4 CAR PAV HAN1 HAN2 CONECT PAV 4 CAN OAH OAG OAD CONECT OAH 2 PAV HAH CONECT OAG 2 PAV HAG CONECT OAD 1 PAV xxCONECT HAF 1 OAF xxCONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO 1 NAO CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAP 1 NAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN xxCONECT HAH 1 OAH xxCONECT HAG 1 OAG END HET EOB 36 HETSYN EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DI HETSYN 2 EOB YL)DIPHOSPHONIC ACID HETNAM EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOS HETNAM 2 EOB PHONIC ACID) FORMUL EOB C10 H14 N2 O8 P2 RESIDUE EOD 55 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O3 C13 H12 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET EOD 55 HETSYN EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID, LEUKOTOXIN HETSYN 2 EOD B, (+-)-VERNOLIC ACID HETNAM EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID FORMUL EOD C18 H34 O3 RESIDUE EOH 9 CONECT C1 4 C2 O H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O 2 C1 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO 1 O END HET EOH 9 HETNAM EOH ETHANOL FORMUL EOH C2 H6 O1 RESIDUE EOL 24 CONECT C1 3 C2 C3 H1 CONECT O1 2 C5 HO1 CONECT C2 3 C1 C4 C7 CONECT O2 2 C3 C10 CONECT C3 3 C1 O2 C5 CONECT C4 3 C2 C6 H4 CONECT C5 3 O1 C3 C6 CONECT C6 3 C4 C5 H6 CONECT C7 4 C2 C8 H7 H7A CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 H9 H9A CONECT C10 4 O2 H10 H10A H10B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET EOL 24 HETSYN EOL eugenol HETNAM EOL 2-methoxy-4-(prop-2-en-1-yl)phenol FORMUL EOL C10 H12 O2 RESIDUE EOM 12 CONECT O2' 1 CA' CONECT CA' 4 O2' OB' HA'1 HA'2 CONECT OB' 2 CA' CC' CONECT CC' 4 OB' CD' HC'1 HC'2 CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET EOM 12 HETNAM EOM ETHYLOXYMETHOXYL FORMUL EOM C3 H7 O2 1- RESIDUE EOP 32 CONECT OAD 2 PAR HAD CONECT PAR 4 OAD OAH OAG CAL CONECT OAH 2 PAR HAH CONECT OAG 1 PAR CONECT CAL 4 PAR CAP HAL1 HAL2 CONECT CAP 3 CAL OAB NAN CONECT OAB 1 CAP CONECT NAN 3 CAP CAJ HAN CONECT CAJ 4 NAN CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAM HAI1 HAI2 CONECT NAM 3 CAI CAO HAM CONECT CAO 3 NAM OAA CAK CONECT OAA 1 CAO CONECT CAK 4 CAO PAQ HAK1 HAK2 CONECT PAQ 4 CAK OAF OAE OAC CONECT OAF 2 PAQ HAF CONECT OAE 2 PAQ HAE CONECT OAC 1 PAQ xxCONECT HAD 1 OAD xxCONECT HAH 1 OAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN 1 NAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAM 1 NAM CONECT HAK1 1 CAK CONECT HAK2 1 CAK xxCONECT HAF 1 OAF xxCONECT HAE 1 OAE END HET EOP 32 HETSYN EOP 2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1 HETSYN 2 EOP DIYL)DIPHOSPHONIC ACID HETNAM EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PH HETNAM 2 EOP OSPHONIC ACID) FORMUL EOP C6 H14 N2 O8 P2 RESIDUE EOT 62 CONECT C15 3 C16 C14 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT N3 3 C15 C18 HN3 CONECT C18 3 N3 S1 N4 CONECT S1 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 H191 H192 CONECT C20 4 C19 O9 H201 H202 CONECT O9 2 C20 HO9 CONECT C11 4 C12 C1 H111 H112 CONECT C1 4 C11 C2 N1 H1 CONECT C2 4 C1 N2 H21 H22 CONECT N1 3 C1 C9 C7 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 O7 O8 CONECT O7 1 C10 CONECT O8 2 C10 HO8 CONECT C7 4 N1 C8 H71 H72 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 HO6 CONECT N2 3 C2 C5 C3 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 O3 O4 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT C3 4 N2 C4 H31 H32 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO8 1 O8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET EOT 62 HETNAM EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDRO HETNAM 2 EOT XY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO HETNAM 3 EOT ]-ACETIC ACID FORMUL EOT C20 H28 N4 O9 S1 RESIDUE EOX 9 CONECT O 2 C1 HO1 CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O END HET EOX 9 HETNAM EOX ETHYLOXY GROUP FORMUL EOX C2 H6 O1 RESIDUE EOZ 39 CONECT OAD 2 PAX HAD CONECT PAX 4 OAD OAH OAG CAN CONECT OAH 2 PAX HAH CONECT OAG 1 PAX CONECT CAN 4 PAX CAS HAN1 HAN2 CONECT CAS 3 CAN OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAU HAP CONECT CAU 3 NAP CAK CAL CONECT CAK 3 CAU CAV HAK CONECT CAL 3 CAU CAW HAL CONECT CAW 3 CAL CAR CAM CONECT CAR 3 CAW OAA OAF CONECT OAA 2 CAR HAA CONECT OAF 1 CAR CONECT CAM 3 CAW CAV HAM CONECT CAV 3 CAK CAM NAQ CONECT NAQ 3 CAV CAT HAQ CONECT CAT 3 NAQ OAC CAO CONECT OAC 1 CAT CONECT CAO 4 CAT PAY HAO1 HAO2 CONECT PAY 4 CAO OAI OAE OAJ CONECT OAI 2 PAY HAI CONECT OAE 2 PAY HAE CONECT OAJ 1 PAY xxCONECT HAD 1 OAD xxCONECT HAH 1 OAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT HAM 1 CAM CONECT HAQ 1 NAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO xxCONECT HAI 1 OAI xxCONECT HAE 1 OAE END HET EOZ 39 HETNAM EOZ 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID FORMUL EOZ C11 H14 N2 O10 P2 RESIDUE EP 73 CONECT C13 3 S1 C12 H13 CONECT S1 2 C13 C15 CONECT C15 3 S1 C16 N20 CONECT C16 4 C15 H161 H162 H163 CONECT N20 2 C15 C12 CONECT C12 3 C13 N20 C10 CONECT C10 3 C12 C5 H10 CONECT C5 3 C10 C6 C3 CONECT C6 4 C5 H61 H62 H63 CONECT C3 4 C5 C21 O2 H3 CONECT C21 4 C3 C24 H211 H212 CONECT C24 4 C21 O26 C27 H24 CONECT O26 2 C24 C27 CONECT C27 4 C24 O26 C32 H27 CONECT C32 4 C27 C35 H321 H322 CONECT C35 4 C32 C38 H351 H352 CONECT C38 4 C35 C41 H381 H382 CONECT C41 4 C38 C43 C47 H41 CONECT C43 4 C41 H431 H432 H433 CONECT C47 4 C41 O49 C51 H47 CONECT O49 2 C47 H49 CONECT C51 4 C47 C53 C57 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C57 3 C51 O58 C59 CONECT O58 1 C57 CONECT C59 4 C57 C64 C60 C68 CONECT C64 4 C59 H641 H642 H643 CONECT C60 4 C59 H601 H602 H603 CONECT C68 4 C59 O70 C72 H68 CONECT O70 2 C68 H70 CONECT C72 4 C68 C75 H721 H722 CONECT C75 3 C72 O2 O76 CONECT O2 2 C3 C75 CONECT O76 1 C75 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H10 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H47 1 C47 CONECT H49 1 O49 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H68 1 C68 CONECT H70 1 O70 CONECT H721 1 C72 CONECT H722 1 C72 END HET EP 73 HETNAM EP EPOTHILONE A FORMUL EP C26 H39 N1 O6 S1 RESIDUE EP0 54 CONECT O1 1 C1 CONECT C1 3 O1 C2 O5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT C5 4 C6 O5 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT O5 2 C1 C5 CONECT N 3 C4 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT N2 3 C CA1 CD3 CONECT CA1 4 N2 C7 CB1 HA1 CONECT C7 3 CA1 O3 OXT CONECT O3 1 C7 CONECT CB1 4 CA1 CG3 HB1 HB1A CONECT CG3 4 CB1 CD3 HG3 HG3A CONECT CD3 4 N2 CG3 HD3 HD3A CONECT OXT 2 C7 HXT CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HXT 1 OXT END HET EP0 54 HETSYN EP0 epoxy succinyl inhibitor HETNAM EP0 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L HETNAM 2 EP0 -proline FORMUL EP0 C17 H28 N2 O7 RESIDUE EP1 36 CONECT O2S 1 S CONECT S 4 O2S O3S O1S C11 CONECT O3S 1 S CONECT O1S 2 S H1S CONECT C11 4 S C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 N1 H91 H92 CONECT N1 3 C9 C2 C6 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H1S 1 O1S CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET EP1 36 HETNAM EP1 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC HETNAM 2 EP1 ACID FORMUL EP1 C9 H20 N2 O4 S1 RESIDUE EP2 82 CONECT CB 4 OXT HB1 HB2 HB3 CONECT OXT 2 CB C CONECT N 3 CA C1 H CONECT CA 4 N C HA1 HA2 CONECT C 3 OXT CA O CONECT O 1 C CONECT N1 3 CA1 C2 H1 CONECT CA1 4 N1 C1 HA21 HA3 CONECT C1 3 N CA1 O1 CONECT O1 1 C1 CONECT N2 3 CA2 C11 H2 CONECT CA2 4 N2 C2 CB1 HA CONECT C2 3 N1 CA2 O2 CONECT O2 1 C2 CONECT CB1 4 CA2 CG HB21 HB31 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT O11 1 C11 CONECT C11 3 N2 O11 C21 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 C31 CONECT C31 4 C21 O21 C41 H31 CONECT C41 3 C31 O41 N3 CONECT O41 1 C41 CONECT N3 3 C41 CA3 H3 CONECT CA3 4 N3 C3 CB2 HA4 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT CB2 4 CA3 CG1 HB22 HB32 CONECT CG1 4 CB2 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT N4 3 C3 CA4 CD CONECT CA4 4 N4 C4 CB3 HA5 CONECT C4 3 CA4 O4 OXT1 CONECT O4 1 C4 CONECT CB3 4 CA4 CG2 HB23 HB33 CONECT CG2 4 CB3 CD HG2 HG3 CONECT CD 4 N4 CG2 HD2 HD3 CONECT OXT1 2 C4 HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H1 1 N1 CONECT HA21 1 CA1 CONECT HA3 1 CA1 CONECT H2 1 N2 CONECT HA 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H3 1 N3 CONECT HA4 1 CA3 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG1 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD24 1CD21 CONECT HD25 1CD21 CONECT HD26 1CD21 CONECT HA5 1 CA4 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1OXT1 END HET EP2 82 HETSYN EP2 NS-134 HETNAM EP2 methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1- HETNAM 2 EP2 yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutano HETNAM 3 EP2 yl]-L-leucylglycylglycinate FORMUL EP2 C26 H41 N5 O10 RESIDUE EP4 39 CONECT CG 4 N2 H1 H2 H3 CONECT N2 3 CG CE C5' CONECT CE 4 N2 H5 H6 H7 CONECT C5' 4 N2 C4' H8 H9 CONECT C4' 4 C5' O4' C3' H10 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H11 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H12 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H13 H14 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H15 CONECT C2' 4 C1' O2' C3' H16 CONECT O2' 2 C2' H17 CONECT C3' 4 C4' C2' O3' H18 CONECT O3' 2 C3' H19 CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 CG CONECT H5 1 CE CONECT H6 1 CE CONECT H7 1 CE CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C4' CONECT H11 1 C1' CONECT H12 1 C2 CONECT H13 1 N6 CONECT H14 1 N6 CONECT H15 1 C8 CONECT H16 1 C2' CONECT H17 1 O2' CONECT H18 1 C3' CONECT H19 1 O3' END HET EP4 39 HETNAM EP4 5'-deoxy-5'-(dimethylamino)adenosine FORMUL EP4 C12 H18 N6 O3 RESIDUE EP6 83 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H2 CONECT NAV 3 CBB CBA H3 CONECT CBB 3 NAV CAK CBC CONECT CAK 3 CBB CAI H4 CONECT CAI 3 CAK CAZ H5 CONECT CAZ 3 CAI CBO CAM CONECT CBO 4 CAZ CAD CAE CAC CONECT CAD 4 CBO H6 H7 H8 CONECT CAE 4 CBO H9 H10 H11 CONECT CAC 4 CBO H12 H13 H14 CONECT CAM 3 CAZ CBC H15 CONECT CBC 3 CBB CAM NAW CONECT NAW 2 CBC CBA CONECT CBA 3 NAV NAW CAN CONECT CAN 4 CBA CAO H17 H18 CONECT CAO 4 CAN CBG H19 H20 CONECT CBG 4 CAO CAQ CAP H21 CONECT CAQ 4 CBG CBH H22 H23 CONECT CAP 4 CBG CBH H24 H25 CONECT CBH 4 CAQ CAP NBM H26 CONECT NBM 3 CBH CBF CAR CONECT CBF 4 NBM CAB CAA H28 CONECT CAB 4 CBF H29 H30 H31 CONECT CAA 4 CBF H32 H33 H34 CONECT CAR 4 NBM CBK H35 H36 CONECT CBK 4 CAR OAX CBI H37 CONECT OAX 2 CBK CBL CONECT CBI 4 CBK OAG CBJ H38 CONECT OAG 2 CBI H39 CONECT CBJ 4 CBI OAH CBL H40 CONECT OAH 2 CBJ H41 CONECT CBL 4 OAX CBJ N9 H42 CONECT N9 3 C4 C8 CBL CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 H43 H44 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 NAV CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CBG CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CBH CONECT H28 1 CBF CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H35 1 CAR CONECT H36 1 CAR CONECT H37 1 CBK CONECT H38 1 CBI CONECT H39 1 OAG CONECT H40 1 CBJ CONECT H41 1 OAH CONECT H42 1 CBL CONECT H43 1 N6 CONECT H44 1 N6 END HET EP6 83 HETNAM EP6 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl] HETNAM 2 EP6 cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine FORMUL EP6 C30 H42 N8 O3 RESIDUE EP9 81 CONECT C15 3 O5 O4 N3 CONECT O5 1 C15 CONECT O4 2 C15 C16 CONECT C16 4 O4 C17 H16 H17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N3 3 C15 C14 H15 CONECT C14 4 N3 C13 C23 H14 CONECT C13 3 C14 O6 N2 CONECT O6 1 C13 CONECT C23 4 C14 C24 H23 H24 CONECT C24 4 C23 C25 C26 H25 CONECT C25 4 C24 H26 H27 H28 CONECT C26 4 C24 H29 H30 H31 CONECT N2 3 C13 C12 H13 CONECT C12 4 N2 C11 C27 H12 CONECT C11 3 C12 O7 N1 CONECT O7 1 C11 CONECT C27 4 C12 C28 H32 H33 CONECT C28 4 C27 C29 C30 H34 CONECT C29 4 C28 H35 H36 H37 CONECT C30 4 C28 H38 H39 H40 CONECT C1 4 O1 C2 C3 H43 CONECT O1 2 C1 H41 CONECT O2 1 C2 CONECT C2 3 C1 O2 H42 CONECT C3 4 C1 C4 N1 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O3 C9 CONECT O3 2 C8 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N1 3 C11 C3 H11 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H15 1 N3 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H13 1 N2 CONECT H12 1 C12 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C29 CONECT H36 1 C29 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 C30 CONECT H40 1 C30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 O3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N1 CONECT H41 1 O1 CONECT H43 1 C1 CONECT H42 1 C2 END HET EP9 81 HETSYN EP9 Z-Leu-Leu-TyrCOCHO, hemiketal form HETNAM EP9 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1 HETNAM 2 EP9 -(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide FORMUL EP9 C30 H41 N3 O7 RESIDUE EPA 52 CONECT C1 3 OA OB C2 CONECT OA 2 C1 HOA CONECT OB 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HOA 1 OA CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET EPA 52 HETNAM EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID FORMUL EPA C20 H30 O2 RESIDUE EPB 76 CONECT O16 1 C16 CONECT C51 4 C5 H511 H512 H513 CONECT O41 2 C5 C4 CONECT C5 4 C51 O41 C4 C6 CONECT C4 4 O41 C5 C3 H4 CONECT C16 3 O16 O1 C15 CONECT O1 2 C16 C2 CONECT C2 4 O1 C3 C20 H3 CONECT C3 4 C4 C2 H31 H32 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 N26 C24 CONECT N26 2 C23 C25 CONECT C25 3 N26 C27 S1 CONECT C27 4 C25 H271 H272 H273 CONECT C24 3 C23 S1 H24 CONECT S1 2 C25 C24 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 O14 C13 H14 CONECT O14 2 C14 H2 CONECT C13 4 C14 C29 C30 C12 CONECT C29 4 C13 H291 H292 H293 CONECT C30 4 C13 H301 H302 H303 CONECT C12 3 C13 O12 C11 CONECT O12 1 C12 CONECT C11 4 C12 C28 C10 H11 CONECT C28 4 C11 H281 H282 H283 CONECT C10 4 C11 O10 C9 H1 CONECT O10 2 C10 H10 CONECT C9 4 C10 C91 C8 H9 CONECT C91 4 C9 H911 H912 H913 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C5 C7 H61 H62 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H4 1 C4 CONECT H3 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H24 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H2 1 O14 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H11 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C10 CONECT H10 1 O10 CONECT H9 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 END HET EPB 76 HETSYN EPB EPOTHILONE B HETNAM EPB 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-( HETNAM 2 EPB 2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]H HETNAM 3 EPB EPTADECANE-5,9-DIONE FORMUL EPB C27 H41 N1 O6 S1 RESIDUE EPC 38 CONECT C 4 N2 P2 CA H1C1 CONECT N2 2 C C4A CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O1 C4 CONECT O1 2 C3 HO1 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N2 C4 H4A1 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC61 CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT O2 2 C5A P1 CONECT P1 4 O2 O3 O4 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT P2 4 C O7 O8 O6 CONECT O7 1 P2 CONECT O8 2 P2 HO8 CONECT O6 2 P2 HO6 CONECT CA 4 C HCA1 HCA2 HCA3 CONECT H1C1 1 C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO1 1 O1 CONECT H4A1 1 C4A CONECT HC61 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 xxCONECT HO8 1 O8 xxCONECT HO6 1 O6 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCA3 1 CA END HET EPC 38 HETNAM EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 EPC YL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID FORMUL EPC C10 H16 N2 O8 P2 RESIDUE EPD 75 CONECT C51 4 C5 H511 H512 H513 CONECT C5 3 C51 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C20 O1 H2 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 N26 CONECT C24 3 C23 S1 H24 CONECT S1 2 C24 C25 CONECT C25 3 S1 C27 N26 CONECT C27 4 C25 H271 H272 H273 CONECT N26 2 C23 C25 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C91 C10 H9 CONECT C91 4 C9 H911 H912 H913 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H3 CONECT C11 4 C10 C28 C12 H11 CONECT C28 4 C11 H281 H282 H283 CONECT C12 3 C11 O12 C13 CONECT O12 1 C12 CONECT C13 4 C12 C30 C29 C14 CONECT C30 4 C13 H301 H302 H303 CONECT C29 4 C13 H291 H292 H293 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H1 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O16 O1 CONECT O16 1 C16 CONECT O1 2 C2 C16 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H10 1 C10 CONECT H3 1 O10 CONECT H11 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 END HET EPD 75 HETNAM EPD EPOTHILONE D FORMUL EPD C27 H41 N1 O5 S1 RESIDUE EPE 33 CONECT N1 3 C2 C6 C9 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 S H101 H102 CONECT S 4 C10 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HOS3 1 O3S END HET EPE 33 HETSYN EPE HEPES HETNAM EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID FORMUL EPE C8 H18 N2 O4 S1 RESIDUE EPG 32 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O8 H91 H92 CONECT O8 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET EPG 32 HETSYN EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4, HETNAM 2 EPG 5-TRIOL FORMUL EPG C9 H16 O7 RESIDUE EPH 117 CONECT C1 4 C2 O2 H11 H12A CONECT C2 4 C1 C37 O1 H2 CONECT C4 3 O2 O4 C18 CONECT O2 2 C1 C4 CONECT O4 1 C4 CONECT C18 4 C4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C37 4 C2 O5 H371 H372 CONECT O5 2 C37 P1 CONECT C3 3 O1 O3 C5 CONECT O1 2 C2 C3 CONECT O3 1 C3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C35 H171 H172 CONECT C35 4 C17 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 HO6 CONECT O7 1 P1 CONECT O8 2 P1 C38 CONECT C38 4 O8 C39 H381 H382 CONECT C39 4 C38 N1 H391 H392 CONECT N1 3 C39 HN11 HN12 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 xxCONECT HO6 1 O6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET EPH 117 HETNAM EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPH HETNAM 2 EPH ATIDYLETHANOLAMINE FORMUL EPH C39 H68 N1 O8 P1 RESIDUE EPI 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C1' H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C4 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET EPI 23 HETNAM EPI 4-ETHYLPIPERIDINE FORMUL EPI C7 H15 N1 RESIDUE EPJ 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 N1 H6 CONECT N1 3 C3 C6 HA CONECT C7 3 C1 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL N2 CONECT CL 1 C10 CONECT N2 2 C10 C11 CONECT C11 3 C7 N2 H11 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT HA 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET EPJ 27 HETSYN EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTAN HETSYN 2 EPJ E HETNAM EPJ EPIBATIDINE FORMUL EPJ C11 H13 Cl1 N2 RESIDUE EPL 34 CONECT O1 1 P CONECT P 4 O1 O2 O4 O3 CONECT O2 2 P C8 CONECT C8 4 O2 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O4 2 P C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O3 2 P C4 CONECT C4 3 O3 C2 C6 CONECT C2 3 C4 C3 H2 CONECT C3 3 C2 C1 H3 CONECT C1 3 C3 O5 C5 CONECT O5 2 C1 C7 CONECT C7 4 O5 H71 H72 H73 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H2 1 C2 END HET EPL 34 HETNAM EPL DIETHYL 4-METHOXYPHENYL PHOSPHATE FORMUL EPL C11 H17 O5 P1 RESIDUE EPM 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 C5 CONECT C5 4 S1 H51 H52 H53 CONECT N 3 C2 C6 HN CONECT C6 3 N O3 C7 CONECT O3 1 C6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET EPM 67 HETNAM EPM N-PALMITOYL-L-METHIONINE FORMUL EPM C21 H41 N1 O3 S1 RESIDUE EPN 25 CONECT C1 4 O17 C2 H11 H12 CONECT O17 2 C1 H17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O18 H31 H32 CONECT O18 2 C3 C8 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 N11 C6 CONECT N11 3 C5 O14 O16 CONECT O14 1 N11 CONECT O16 1 N11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O18 C7 C9 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H17 1 O17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET EPN 25 HETNAM EPN 3-(4-NITRO-PHENOXY)-PROPAN-1-OL FORMUL EPN C9 H11 N1 O4 RESIDUE EPO 13 CONECT O1 1 C1 CONECT C1 3 O1 C2 O4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C4 HO2 CONECT C4 3 C3 O3 O5 CONECT O3 1 C4 CONECT O4 2 C1 H3 CONECT H2 1 C2 CONECT HO2 1 C3 CONECT O5 2 C4 H4 CONECT H3 1 O4 CONECT H4 1 O5 END HET EPO 13 HETNAM EPO (2R,3R)-oxirane-2,3-dicarboxylic acid FORMUL EPO C4 H4 O5 RESIDUE EPQ 28 CONECT NQ 3 CQA HNQ1 HNQ2 CONECT CQA 4 NQ CQB CC HQA CONECT CQB 4 CQA CG HQB1 HQB2 CONECT CC 3 CQA CMK OQ CONECT CMK 4 CC F1 HMK1 HMK2 CONECT OE1 1 CD CONECT CD 3 OE1 CG NE2 CONECT CG 4 CQB CD HG1 HG2 CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 HH11 HH12 HH13 CONECT CH2 4 NE2 HH21 HH22 HH23 CONECT OQ 1 CC CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HQA 1 CQA CONECT HQB1 1 CQB CONECT HQB2 1 CQB CONECT F1 1 CMK CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET EPQ 28 HETNAM EPQ (4S)-4-amino-6-fluoro-N,N-dimethyl-5-oxohexanamide FORMUL EPQ C8 H15 F1 N2 O2 RESIDUE EPR 34 CONECT N 3 C11 C12 C13 CONECT O 1 C11 CONECT S 1 C12 CONECT C1 3 C9 C8 C91 CONECT O1 1 C14 CONECT S1 2 C10 C12 CONECT O2 2 C14 HO2 CONECT C9 3 C1 C10 H9 CONECT C10 3 S1 C9 C11 CONECT C11 3 N O C10 CONECT C12 3 N S S1 CONECT C13 4 N C14 H13 H13A CONECT C14 3 O1 O2 C13 CONECT C8 3 C1 C16 H5 CONECT C91 4 C1 H6 H7 H8 CONECT C16 3 C8 C17 C15 CONECT C17 3 C16 C18 H91 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C15 H12 CONECT C15 3 C16 C20 H131 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H5 1 C8 CONECT H6 1 C91 CONECT H7 1 C91 CONECT H8 1 C91 CONECT H91 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H131 1 C15 END HET EPR 34 HETSYN EPR Epalrestat HETNAM EPR {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2- HETNAM 2 EPR thioxo-1,3-thiazolidin-3-yl}acetic acid FORMUL EPR C15 H13 N1 O3 S2 RESIDUE EPS 34 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 H61 H62 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O4 2 C4 HO4 CONECT O5 2 C5 C7 CONECT C7 3 O5 C8 C9 CONECT C8 3 C7 H81 H82 CONECT C9 3 C7 O91 O92 CONECT O91 2 C9 H91 CONECT O92 1 C9 CONECT C10 3 C1 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 O91 CONECT H12 1 O12 END HET EPS 34 HETSYN EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE HETNAM EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLO HETNAM 2 EPS HEX-1-ENE-1-CARBOXYLIC ACID FORMUL EPS C10 H13 O10 P1 RESIDUE EPT 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 END HET EPT 34 HETNAM EPT HEPTANYL-P-PHENOL FORMUL EPT C13 H20 O1 RESIDUE EPU 73 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U N3U O2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U C5U O4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT O2U 1 C2U CONECT O4U 1 C4U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2U CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3U CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 C2E CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C1E 3 O1E O2E C2E CONECT O1E 1 C1E CONECT O2E 2 C1E HO2E CONECT C2E 3 O3 C1E C3E CONECT C3E 3 C2E HE31 HE32 CONECT HN3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2U 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3U 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO2E 1 O2E CONECT HE31 1 C3E CONECT HE32 1 C3E END HET EPU 73 HETSYN EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE HETNAM EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACI HETNAM 2 EPU D FORMUL EPU C20 H29 N3 O19 P2 RESIDUE EPY 60 CONECT S 2 C1A C1C CONECT C2A 4 C3A C1A N1B H3A1 CONECT C3A 3 C2A N4A O3A CONECT N4A 3 C3A C5A HNA4 CONECT C1A 4 S C2A H1A1 H1A2 CONECT C5A 4 N4A C6A H5A1 H5A2 CONECT C6A 3 C5A O6A O7A CONECT O6A 2 C6A HOA6 CONECT O3A 1 C3A CONECT O7A 1 C6A CONECT O6B 2 C6B HOB6 CONECT C6B 3 O6B O7B C5B CONECT O7B 1 C6B CONECT C5B 4 C6B N5B C4B H5B1 CONECT N5B 3 C5B HN51 HN52 CONECT C4B 4 C5B C3B H4B1 H4B2 CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 3 C3B O2B N1B CONECT O2B 1 C2B CONECT N1B 3 C2A C2B HNB1 CONECT C1C 4 S C3C C2C H1C1 CONECT C3C 4 C1C O2C H3C1 H3C2 CONECT O2C 2 C3C HOC2 CONECT C2C 4 C1C O3C H2C1 H2C2 CONECT O3C 2 C2C C4C CONECT C4C 3 O3C C9C C5C CONECT C9C 3 C4C C8C H9C1 CONECT C8C 3 C9C C7C H8C1 CONECT C7C 3 C8C C6C N8C CONECT C6C 3 C7C C5C H6C1 CONECT C5C 3 C4C C6C H5C1 CONECT N8C 3 C7C O8C O9C CONECT O8C 1 N8C CONECT O9C 1 N8C CONECT H3A1 1 C2A CONECT HNA4 1 N4A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA6 1 O6A CONECT HOB6 1 O6B CONECT H5B1 1 C5B CONECT HN51 1 N5B CONECT HN52 1 N5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HNB1 1 N1B CONECT H1C1 1 C1C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HOC2 1 O2C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H9C1 1 C9C CONECT H8C1 1 C8C CONECT H6C1 1 C6C CONECT H5C1 1 C5C END HET EPY 60 HETNAM EPY 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE FORMUL EPY C19 H26 N4 O10 S1 RESIDUE EPZ 75 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C2E CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1 O1B O2B O3A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1U C2D O4D H1D CONECT C1E 3 O1E C2E O2E CONECT O1E 2 C1E HO1E CONECT N1U 3 C1D C2U C6U CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 O3 C1E C3E H2E CONECT O2E 1 C1E CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E H3E H3EA H3EB CONECT N3U 3 C2U C4U HN3U CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT HO1E 1 O1E xxCONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3EB 1 C3E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT HN3U 1 N3U END HET EPZ 75 HETNAM EPZ (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R) HETNAM 2 EPZ -{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H HETNAM 3 EPZ )-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydrox HETNAM 4 EPZ y)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-( HETNAM 5 EPZ hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic ac HETNAM 6 EPZ id FORMUL EPZ C20 H31 N3 O19 P2 RESIDUE EQH 45 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C15 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 N14 CONECT C06 3 C05 S07 C10 CONECT S07 2 C06 C08 CONECT C08 3 S07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C06 C09 C11 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT N14 2 C05 C15 CONECT C15 3 C02 N14 C16 CONECT C16 4 C15 C17 C24 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C23 H19 CONECT C20 3 C19 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 H22 CONECT C23 4 C19 C24 H231 H232 CONECT C24 4 C16 C23 H241 H242 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 C04 CONECT H08 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22 1 O22 CONECT H11 1 C11 CONECT H09 1 C09 END HET EQH 45 HETNAM EQH cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2- HETNAM 2 EQH yl]cyclohexanecarboxylic acid FORMUL EQH C18 H21 N3 O2 S1 RESIDUE EQI 40 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 C11 H10 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 4 C4 C12 C19 H131 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT O26 1 C26 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET EQI 40 HETNAM EQI EQUILIN FORMUL EQI C18 H20 O2 RESIDUE EQM 100 CONECT BR 1 C22 CONECT C1 4 O1 C2 C7 C25 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N1 O2 CONECT N2 3 N3 C9 C10 CONECT O2 1 C2 CONECT C3 4 N1 C4 C34 H3 CONECT N3 3 N2 C12 HN3 CONECT O3 1 C12 CONECT C4 4 C3 C5 C6 C35 CONECT N4 3 C13 C18 HN4 CONECT O4 1 C18 CONECT C5 4 C4 H5 H5A H5B CONECT N5 3 C34 C37 HN5 CONECT O5 2 C18 C19 CONECT C6 4 C4 H6 H6A H6B CONECT O6 1 C34 CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N2 C8 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 3 C10 C20 C24 CONECT C12 3 N3 O3 C13 CONECT C13 4 N4 C12 C14 H13 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C18 3 N4 O4 O5 CONECT C19 4 O5 H19 H19A H19B CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 BR C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 H24 CONECT C25 4 C1 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C33 3 C36 H33 H33A CONECT C34 3 C3 N5 O6 CONECT C35 4 C4 H35 H35A H35B CONECT C36 3 C33 C37 H36 CONECT C37 4 N5 C36 H37 H37A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET EQM 100 HETNAM EQM methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[ HETNAM 2 EQM [(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino) HETNAM 3 EQM butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylm HETNAM 4 EQM ethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-b HETNAM 5 EQM utan-2-yl]carbamate FORMUL EQM C36 H52 Br1 N5 O6 RESIDUE EQN 51 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT OAE 1 CAR CONECT OAF 1 CAS CONECT OAG 2 CAR H25 CONECT CAH 3 CAJ CAT HAH CONECT CAI 3 CAK CAT HAI CONECT CAJ 3 CAH CAU HAJ CONECT CAK 3 CAI CAU HAK CONECT CAL 3 CAM CAV HAL CONECT CAM 3 CAL CAW HAM CONECT CAN 3 CAV CAX HAN CONECT CAO 4 CAP CAY HAO HAOA CONECT CAP 4 CAO CAZ HAP HAPA CONECT NAQ 3 CAS CAT HNAQ CONECT CAR 3 OAE OAG CAU CONECT CAS 3 OAF NAQ CAV CONECT CAT 3 CAH CAI NAQ CONECT CAU 3 CAJ CAK CAR CONECT CAV 3 CAL CAN CAS CONECT CAW 3 CAM CAX CAZ CONECT CAX 3 CAN CAW CAY CONECT CAY 4 CAA CAB CAO CAX CONECT CAZ 4 CAC CAD CAP CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT H25 1 OAG END HET EQN 51 HETNAM EQN 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2 HETNAM 2 EQN -yl)carbonyl]amino}benzoic acid FORMUL EQN C22 H25 N1 O3 RESIDUE EQO 55 CONECT CAA 4 CBE HAA HAAA HAAB CONECT CAB 4 CBE HAB HABA HABB CONECT OAC 1 CAW CONECT OAD 2 CAW H24 CONECT CAE 2 CAF CAX CONECT CAF 2 CAE CAY CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBA HAH CONECT CAI 3 CAV CAX HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CAY HAM CONECT CAN 3 CAL CAY HAN CONECT CAO 3 CAR CAZ HAO CONECT CAP 3 CAS CAZ HAP CONECT CAQ 3 CAT CBA HAQ CONECT CAR 3 CAO CBB HAR CONECT CAS 3 CAP CBB HAS CONECT CAT 3 CAQ CBD HAT CONECT CAU 3 CBA CBC HAU CONECT CAV 4 CAI CBE HAV HAVA CONECT CAW 3 OAC OAD CBB CONECT CAX 3 CAE CAI CBC CONECT CAY 3 CAF CAM CAN CONECT CAZ 3 CAG CAO CAP CONECT CBA 3 CAH CAQ CAU CONECT CBB 3 CAR CAS CAW CONECT CBC 3 CAU CAX CBD CONECT CBD 3 CAT CBC CBE CONECT CBE 4 CAA CAB CAV CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT H24 1 OAD END HET EQO 55 HETNAM EQO 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronap HETNAM 2 EQO hthalen-2-yl]ethenyl}benzoic acid FORMUL EQO C29 H24 O2 RESIDUE EQP 41 CONECT P1 4 C2 O1P O2P O3P CONECT C2 4 P1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET EQP 41 HETNAM EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OC HETNAM 2 EQP TOPYRANOSYL)PHOSPHONIC ACID FORMUL EQP C10 H20 N1 O9 P1 RESIDUE EQU 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C4 C12 C19 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT O26 1 C26 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET EQU 38 HETNAM EQU EQUILENIN FORMUL EQU C18 H18 O2 RESIDUE ER3 1 END HET ER3 1 HETNAM ER3 ERBIUM (III) ION FORMUL ER3 Er1 3+ RESIDUE ERA 120 CONECT OA 2 CAA HOA CONECT NB 3 CAB CBB HNB CONECT CAA 4 OA CAB HAA HAAA CONECT CAB 4 NB CAA CAC HAB CONECT CAC 4 CAB OAD CAE HAC CONECT OAD 2 CAC HOAD CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO HAP HAPA CAQ CONECT OBA 1 CBB CONECT CBB 3 NB OBA CBC CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 3 CBO CBQ HBP CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 3 CBR CBT HBS CONECT CBU 4 CBV CBT HBU HBUA CONECT CBV 4 CBU HBV HBVA CBW CONECT CBT 4 CBS CBU HBT HBTA CONECT HOA 1 OA CONECT HNB 1 NB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT CBW 4 CBV CBX HBW HBWA CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT CBX 4 CBW HBX HBX1 HBX2 CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR HAS HAS1 HAS2 CONECT HBX 1 CBX CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBW 1 CBW CONECT HBWA 1 CBW END HET ERA 120 HETNAM ERA (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2- HETNAM 2 ERA yl]tricosa-7,15,17-trienamide FORMUL ERA C41 H75 N1 O3 RESIDUE ERB 117 CONECT C1 3 O1 C2 O2 CONECT N1 3 C24 C28 C29 CONECT O1 1 C1 CONECT C2 4 C1 C3 C30 H2 CONECT O2 2 C1 C13 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C14 CONECT C4 4 C3 C5 C31 H4 CONECT O4 2 C14 C18 CONECT C5 4 C4 C6 O7 H5 CONECT O5 2 C16 C20 CONECT C6 4 C5 C7 O10 C32 CONECT O6 2 C17 HO6 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C5 C22 CONECT C8 4 C7 C9 C33 H8 CONECT O8 2 C23 HO8 CONECT C9 3 C8 C10 O11 CONECT O9 2 C22 C26 CONECT C10 4 C9 C11 C34 H10 CONECT O10 2 C6 HO10 CONECT C11 4 C10 C12 O12 H11 CONECT O11 1 C9 CONECT C12 4 C11 C13 C35 H12 CONECT O12 2 C11 HO12 CONECT C13 4 O2 C12 C36 H13 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 O5 C15 C17 C19 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 O5 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 4 O7 O9 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 N1 H28 H28A H28B CONECT C29 4 N1 H29 H29A H29B CONECT C30 4 C2 H30 H30A H30B CONECT C31 4 C4 H31 H31A H31B CONECT C32 4 C6 H32 H32A H32B CONECT C33 4 C8 H33 H33A H33B CONECT C34 4 C10 H34 H34A H34B CONECT C35 4 C12 H35 H35A H35B CONECT C36 4 C13 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET ERB 117 HETSYN ERB 12-deoxyerythromycin HETNAM ERB Erythromycin B FORMUL ERB C37 H67 N1 O12 RESIDUE ERC 59 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C5 HN1 CONECT O1 1 C1 CONECT S1 2 C23 HS1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C11 C12 HN2 CONECT O2 2 C6 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C10 HO3 CONECT C4 3 C3 C5 C9 CONECT O4 2 C18 C20 CONECT C5 3 N1 C4 C6 CONECT O5 2 C17 C21 CONECT C6 3 O2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 O3 C9 C11 H10 CONECT C11 4 N2 C10 H11 H11A CONECT C12 4 N2 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 O5 C16 C18 CONECT C18 3 O4 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 4 O4 H20 H20A H20B CONECT C21 4 O5 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 S1 C22 H23 H23A CONECT HN1 1 N1 CONECT HS1 1 S1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET ERC 59 HETNAM ERC 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfa HETNAM 2 ERC nylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one FORMUL ERC C23 H28 N2 O5 S1 RESIDUE ERD 33 CONECT O13 1 C9 CONECT C9 3 O13 C10 C3 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O24 C18 CONECT O24 2 C17 HO24 CONECT C18 3 C17 O23 C19 CONECT O23 2 C18 HO23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C11 C4 CONECT C4 3 O12 C3 C5 CONECT C3 3 C9 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O29 C1 CONECT O29 2 C6 HO29 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O30 CONECT O30 2 C2 HO30 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO24 1 O24 CONECT HO23 1 O23 CONECT H19 1 C19 CONECT H5 1 C5 CONECT HO29 1 O29 CONECT H1 1 C1 CONECT HO30 1 O30 END HET ERD 33 HETNAM ERD (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO- HETNAM 2 ERD 4H-CHROMEN-4-ONE FORMUL ERD C15 H12 O6 RESIDUE ERE 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C3A N3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C5A H5 CONECT O5 2 C1 C5 CONECT C3A 4 C3 H31 H32 H33 CONECT N3 3 C3 HN31 HN32 CONECT O4 2 C4 HO4 CONECT C5A 4 C5 H51 H52 H53 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H31 1 C3A CONECT H32 1 C3A CONECT H33 1 C3A CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A END HET ERE 26 HETSYN ERE 4-EPI-VANCOSAMINE HETNAM ERE (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a HETNAM 2 ERE rabino-hexopyranose FORMUL ERE C7 H15 N1 O3 RESIDUE ERG 73 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C24 H281 H282 H283 CONECT O1 2 C3 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO1 1 O1 END HET ERG 73 HETNAM ERG ERGOSTEROL FORMUL ERG C28 H44 O1 RESIDUE ERI 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 H31 H32 H33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 H41 H42 H43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 CC3 CONECT H32 1 CC3 CONECT H33 1 CC3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET ERI 30 HETNAM ERI 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPY HETNAM 2 ERI RANOSE FORMUL ERI C9 H16 O5 RESIDUE ERM 78 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C13 H2 CONECT O1 1 C16 CONECT C10 3 C11 C9 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 N1 C12 C14 CONECT C14 3 C13 C2 C9 CONECT C15 4 N2 H6 H7 H8 CONECT C16 3 O1 N3 C6 CONECT C17 4 C18 O2 C26 N3 CONECT C18 3 C17 O3 N4 CONECT C19 4 C20 C27 N4 H9 CONECT N2 3 C15 C4 C5 CONECT C2 3 C1 C14 C3 CONECT O2 2 C17 C25 CONECT C20 3 C19 O4 N5 CONECT C21 4 C22 N5 H11 H12 CONECT C22 4 C21 C23 H13 H14 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C23 C25 N5 H17 CONECT C25 4 O2 C24 N4 O5 CONECT C26 4 C17 H18 H19 H20 CONECT C27 4 C19 C28 H21 H22 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H23 CONECT C3 4 C2 C4 H24 H25 CONECT N3 3 C16 C17 H26 CONECT O3 1 C18 CONECT C30 3 C29 C31 H27 CONECT C31 3 C30 C32 H28 CONECT C32 3 C31 C33 H29 CONECT C33 3 C28 C32 H30 CONECT C4 4 N2 C3 C8 H31 CONECT N4 3 C18 C19 C25 CONECT O4 1 C20 CONECT C5 4 N2 C6 H32 H33 CONECT N5 3 C20 C21 C24 CONECT O5 2 C25 H34 CONECT C6 4 C16 C5 C7 H35 CONECT C7 3 C6 C8 H36 CONECT C8 3 C4 C7 C9 CONECT C9 3 C10 C14 C8 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 N3 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C4 CONECT H32 1 C5 CONECT H33 1 C5 CONECT H34 1 O5 CONECT H35 1 C6 CONECT H36 1 C7 END HET ERM 78 HETNAM ERM Ergotamine FORMUL ERM C33 H35 N5 O5 RESIDUE ERN 121 CONECT C9 4 C10 N2 C8 H9 CONECT C10 4 C9 C34 C11 H10 CONECT C12 4 C11 O11 C35 C13 CONECT N2 3 C9 HN21 HN22 CONECT C34 4 C10 H341 H342 H343 CONECT C11 4 C10 C12 O12 H11 CONECT O12 2 C11 HO12 CONECT O11 2 C12 HO11 CONECT O2 2 C1 C13 CONECT O1 1 C1 CONECT C36 4 C37 C13 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C1 3 O2 O1 C2 CONECT C2 4 C1 C30 C3 H2 CONECT O10 2 C6 HO10 CONECT C30 4 C2 H301 H302 H303 CONECT C6 4 O10 C32 C7 C5 CONECT C32 4 C6 H321 H322 H323 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C33 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT C13 4 C12 O2 C36 H13 CONECT O9 2 C22 C26 CONECT O7 2 C5 C22 CONECT O8 2 C23 HO8 CONECT O3 2 C3 C14 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT O4 2 C14 C18 CONECT N1 3 C24 C28 C29 CONECT C4 4 C31 C5 C3 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 C6 O7 C4 H5 CONECT C22 4 O9 O7 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 N1 H281 H282 H283 CONECT C29 4 N1 H291 H292 H293 CONECT C3 4 C2 O3 C4 H3 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O5 C15 C19 C17 CONECT C20 4 O5 H201 H202 H203 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C21 4 C18 H211 H212 H213 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT HO11 1 O11 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H2 1 C2 CONECT HO10 1 O10 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H13 1 C13 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET ERN 121 HETSYN ERN ERYTHROMYCYLAMINE HETNAM ERN (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2 HETNAM 2 ERN S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHY HETNAM 3 ERN DRO-2H-PYRAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[ HETNAM 4 ERN (2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDR HETNAM 5 ERN O-2H-PYRAN-2-YL]OXY}-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTE HETNAM 6 ERN TRADECAN-2-ONE FORMUL ERN C37 H70 N2 O12 RESIDUE ERO 19 CONECT OAB 2 CAI H1 CONECT CAI 3 OAB OAE CAK CONECT OAE 1 CAI CONECT CAK 3 CAI NAG CAJ CONECT NAG 3 CAK CAL H9 CONECT CAL 3 NAG OAC NAH CONECT OAC 1 CAL CONECT NAH 3 CAL CAM H2 CONECT CAM 3 NAH OAD CAJ CONECT OAD 1 CAM CONECT CAJ 3 CAK CAM CAF CONECT CAF 3 CAJ CAA H4 CONECT CAA 3 CAF H6 H7 CONECT H1 1 OAB CONECT H2 1 NAH CONECT H4 1 CAF CONECT H6 1 CAA CONECT H7 1 CAA CONECT H9 1 NAG END HET ERO 19 HETSYN ERO 5-vinyl-orotic acid HETNAM ERO 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carb HETNAM 2 ERO oxylic acid FORMUL ERO C7 H6 N2 O4 RESIDUE ERT 80 CONECT O11 2 C11 H11 CONECT C11 3 O11 C18 C19 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C5 3 C17 O5 C16 CONECT O5 1 C5 CONECT C16 3 C5 C4 C15 CONECT C4 3 C16 O4 C3 CONECT O4 2 C4 C40 CONECT C40 4 O4 H401 H402 H403 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H3 CONECT C15 3 C16 C1 C12 CONECT C1 3 C2 C15 H2 CONECT C12 3 C18 C15 O12 CONECT O12 1 C12 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C21 C9 H10 CONECT C21 3 C10 O13 O10 CONECT O13 1 C21 CONECT O10 2 C21 C22 CONECT C22 4 O10 H221 H222 H223 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 C13 O9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O9 2 C9 HO9 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C7' C8' CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H11 1 O11 CONECT HO6 1 O6 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H2 1 C1 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET ERT 80 HETSYN ERT 4-METHOXY-E-RHODOMYCIN T HETNAM ERT METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DI HETNAM 2 ERT OXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HE HETNAM 3 ERT XOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXY HETNAM 4 ERT LATE FORMUL ERT C31 H37 N1 O11 RESIDUE ERU 67 CONECT C22 4 C21 H22 H22A H22B CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O N CONECT O 1 C1 CONECT N 3 C1 HN HNA CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN 1 N CONECT HNA 1 N END HET ERU 67 HETSYN ERU Erucamide, erucylamide HETNAM ERU (13Z)-docos-13-enamide FORMUL ERU C22 H43 N1 O1 RESIDUE ERY 118 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 O13 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HO10 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ERY 118 HETNAM ERY ERYTHROMYCIN A FORMUL ERY C37 H67 N1 O13 RESIDUE ES0 18 CONECT NAA 3 CAH HNAA HNAB CONECT OAB 2 CAI HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT NAF 2 CAH CAJ CONECT NAG 3 CAH CAK HNAG CONECT CAH 3 NAA NAF NAG CONECT CAI 3 OAB CAD CAK CONECT CAJ 3 CAE NAF CAK CONECT CAK 3 NAG CAI CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAG 1 NAG END HET ES0 18 HETNAM ES0 2-amino-1H-benzimidazol-7-ol FORMUL ES0 C7 H7 N3 O1 RESIDUE ES1 18 CONECT O01 2 CAF HO01 CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD NAH HAE CONECT CAF 3 O01 CAD CAL CONECT CAG 3 CAI CAK HAG CONECT NAH 2 CAE CAM CONECT CAI 3 CAG CAL HAI CONECT CAJ 3 CAK CAM HAJ CONECT CAK 3 CAG CAJ HAK CONECT CAL 3 CAF CAI CAM CONECT CAM 3 NAH CAJ CAL CONECT HO01 1 O01 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET ES1 18 HETNAM ES1 quinolin-4-ol FORMUL ES1 C9 H7 N1 O1 RESIDUE ES2 17 CONECT C10 3 C05 N09 C11 CONECT CL01 1 C02 CONECT C02 3CL01 C03 C11 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C10 C04 C06 CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C10 C07 HN09 CONECT C11 3 C10 C02 H11 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HN09 1 N09 CONECT H11 1 C11 END HET ES2 17 HETNAM ES2 6-chloro-1,3-dihydro-2H-indol-2-one FORMUL ES2 C8 H6 Cl1 N1 O1 RESIDUE ES3 9 CONECT BR01 1 C02 CONECT C02 3BR01 C03 N06 CONECT C03 3 C02 N04 H03 CONECT N04 3 C03 C05 HN04 CONECT C05 3 N04 N06 H05 CONECT N06 2 C02 C05 CONECT H03 1 C03 CONECT HN04 1 N04 CONECT H05 1 C05 END HET ES3 9 HETNAM ES3 4-bromo-1H-imidazole FORMUL ES3 C3 H3 Br1 N2 RESIDUE ES4 13 CONECT C10 3 C02 C06 N09 CONECT CL01 1 C02 CONECT C02 3 C10 CL01 N03 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 H04 CONECT N05 2 C04 C06 CONECT C06 3 C10 N05 N07 CONECT N07 3 C06 C08 HN07 CONECT C08 3 N07 N09 H08 CONECT N09 2 C10 C08 CONECT H04 1 C04 CONECT HN07 1 N07 CONECT H08 1 C08 END HET ES4 13 HETNAM ES4 6-chloro-9H-purine FORMUL ES4 C5 H3 Cl1 N4 RESIDUE ES5 19 CONECT C10 3 C05 C09 C11 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C10 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT C11 3 C10 C02 H11 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 END HET ES5 19 HETNAM ES5 quinolin-6-amine FORMUL ES5 C9 H8 N2 RESIDUE ES6 15 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H5 CONECT C04 3 C02 C05 C09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 N08 H07 CONECT N08 3 C07 C09 HN08 CONECT C09 3 C04 N08 O10 CONECT O10 1 C09 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN08 1 N08 CONECT H5 1 O03 END HET ES6 15 HETNAM ES6 2-oxo-1,2-dihydropyridine-3-carboxylic acid FORMUL ES6 C6 H5 N1 O3 RESIDUE ES7 20 CONECT C10 3 N02 N09 N11 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C10 C01 C03 CONECT C03 3 N02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 2 C10 C08 CONECT N11 3 C10 HN11 HN1A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN11 1 N11 CONECT HN1A 1 N11 END HET ES7 20 HETNAM ES7 1-methyl-1H-benzimidazol-2-amine FORMUL ES7 C8 H9 N3 RESIDUE ES9 15 CONECT C10 3 C02 C09 H10 CONECT CL01 1 C02 CONECT C02 3 C10 CL01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 C09 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 C10 C05 N08 CONECT H10 1 C10 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN06 1 N06 CONECT H07 1 C07 END HET ES9 15 HETNAM ES9 5-chloro-1H-benzimidazole FORMUL ES9 C7 H5 Cl1 N2 RESIDUE ESA 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 1 S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET ESA 12 HETNAM ESA ETHANESULFONIC ACID FORMUL ESA C2 H6 O3 S1 RESIDUE ESB 31 CONECT OX 1 CD1 CONECT C2 4 C1 H2 H2A H2B CONECT C1 4 C2 N1 H1 H1A CONECT N1 2 C1 CE2 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OX CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 N1 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HOXT CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HOXT 1 OXT END HET ESB 31 HETNAM ESB 3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIE HETNAM 2 ESB N-1-YL]-L-ALANINE FORMUL ESB C11 H14 N2 O4 RESIDUE ESC 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 SD CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET ESC 23 HETNAM ESC 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID FORMUL ESC C6 H13 N1 O2 S1 RESIDUE ESD 17 CONECT N 3 CD H HN2 CONECT CG 4 SB CD HG1 HG2 CONECT SB 2 CG CA CONECT CD 4 N CG HD2 HD1 CONECT CA 4 SB C HA2 HA1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HA2 1 CA CONECT HA1 1 CA CONECT HXT 1 OXT END HET ESD 17 HETNAM ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID FORMUL ESD C4 H9 N1 O2 S1 RESIDUE ESG 53 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 H23 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT C1' 4 C2' H1' H1'A H1'B CONECT N1' 3 C2' C3' C6' CONECT O1' 1 C3' CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT C2' 4 C1' N1' H2' H2'A CONECT O2' 1 C6' CONECT C3' 3 N1' O1' C4' CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' SG2 H5' CONECT C6' 3 N1' O2' C5' CONECT CA1 4 C1 N1 CB1 H24 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 C5' CB2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1'B 1 C1' CONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO32 1 O32 CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H23 1 N1 CONECT H24 1 CA1 END HET ESG 53 HETNAM ESG L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3- HETNAM 2 ESG yl]-L-cysteinylglycine FORMUL ESG C16 H24 N4 O8 S1 RESIDUE ESH 63 CONECT N1 2 C3 H20 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H12 H11 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H5 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H29 CONECT C31 3 C32 C30 H28 CONECT C30 3 C31 C26 CL30 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H323 H322 H321 CONECT C42 4 C18 H333 H332 H331 CONECT CL30 1 C30 CONECT H20 1 N1 CONECT H12 1 N2 CONECT H11 1 N2 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C32 CONECT H28 1 C31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H323 1 C41 CONECT H322 1 C41 CONECT H321 1 C41 CONECT H333 1 C42 CONECT H332 1 C42 CONECT H331 1 C42 END HET ESH 63 HETNAM ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPRO HETNAM 2 ESH PYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BE HETNAM 3 ESH NZENECARBOXIMIDAMIDE FORMUL ESH C26 H31 Cl1 N4 O1 RESIDUE ESI 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 I9 CONECT I9 1 C9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET ESI 21 HETNAM ESI 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE FORMUL ESI C9 H8 I1 N2 S1 1+ RESIDUE ESL 45 CONECT C2 4 C3 C12 C21 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 O1 C8 H7 CONECT O1 2 C7 HO1 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 HO3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H20 1 C20 END HET ESL 45 HETSYN ESL 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL HETNAM ESL ESTRIOL FORMUL ESL C18 H24 O3 RESIDUE ESM 48 CONECT C1 3 C10 C2 HC1 CONECT C10 3 C1 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O17 2 C17 H17O CONECT O3 2 C3 HO3 CONECT O2 2 C2 C19 CONECT C19 4 O2 H191 H192 H193 CONECT HC1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H17O 1 O17 CONECT HO3 1 O3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ESM 48 HETSYN ESM 2-METHOXYESTRADIOL HETNAM ESM 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER FORMUL ESM C19 H26 O3 RESIDUE ESO 47 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT H1 1 C1 CONECT H2 1 C2 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ESO 47 HETNAM ESO O3-PHOSPHONOESTRONE FORMUL ESO C18 H23 O5 P1 RESIDUE ESP 20 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ESP 20 HETNAM ESP THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE FORMUL ESP C8 H8 N3 S1 1+ RESIDUE ESR 46 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 C13 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C4 C12 C19 H13 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C26 C27 C18 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 1 C1 CONECT C18 4 C17 C19 H181 H182 CONECT O26 1 C26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 END HET ESR 46 HETSYN ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE HETSYN 2 ESR -3,17(2H,4H)-DIONE HETNAM ESR 5-ALPHA-ESTRAN-3,17-DIONE FORMUL ESR C18 H26 O2 RESIDUE EST 44 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET EST 44 HETNAM EST ESTRADIOL FORMUL EST C18 H24 O2 RESIDUE ESX 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ESX 21 HETNAM ESX BENZO[B]THIOPHENE-2-CARBOXAMIDINE FORMUL ESX C9 H9 N2 S1 1+ RESIDUE ESY 86 CONECT C1 3 C2 C43 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C42 CONECT C5 4 C4 O6 H5 H5A CONECT O6 2 C5 C7 CONECT C7 3 O6 N8 O41 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C40 H9 CONECT C10 3 C9 N11 O39 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C29 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 O28 CONECT C19 4 C18 C20 O27 H19 CONECT C20 4 C19 C21 C23 H20 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT C23 4 C20 C24 C26 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C23 H26 H26A H26B CONECT O27 2 C19 HO27 CONECT C29 3 C12 O30 O38 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H31 H31A CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O28 1 C18 CONECT O38 1 C29 CONECT O39 1 C10 CONECT C40 4 C9 H40 H40A H40B CONECT O41 1 C7 CONECT C42 3 C4 C43 H42 CONECT C43 3 C1 C42 H43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 END HET ESY 86 HETNAM ESY benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S HETNAM 2 ESY )-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate FORMUL ESY C32 H43 N3 O8 RESIDUE ET 44 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N23 CONECT C4 3 C3 C14 H4 CONECT N5 3 C6 C14 C21 CONECT C6 3 N5 C11 C15 CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 N24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C6 C7 C12 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 C14 CONECT C14 3 C4 N5 C13 CONECT C15 3 C6 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT N23 3 C3 H231 H232 CONECT N24 3 C8 H241 H242 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 END HET ET 44 HETNAM ET ETHIDIUM FORMUL ET C21 H20 N3 1+ RESIDUE ET0 29 CONECT N1 3 C4 C3 HN1 CONECT C4 3 N1 C8 C1 CONECT C5 3 O2 O1 C9 CONECT C6 3 C10 C1 H6 CONECT C7 4 C9 C2 H7 H7A CONECT C8 3 C4 C11 H8 CONECT C10 3 C6 C11 O3 CONECT O2 1 C5 CONECT O1 2 C5 HO1 CONECT C9 4 C5 C7 H9 H9A CONECT C2 3 C7 C3 C1 CONECT C3 3 N1 C2 H3 CONECT C1 3 C4 C6 C2 CONECT C11 3 C8 C10 H11 CONECT O3 2 C10 C12 CONECT C12 4 O3 H12 H12A H12B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 END HET ET0 29 HETNAM ET0 3-(5-methoxy-1H-indol-3-yl)propanoic acid FORMUL ET0 C12 H13 N1 O3 RESIDUE ET1 46 CONECT C13 4 C12 C14 H13 H13A CONECT C17 3 C16 C18 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT N01 3 C02 C05 S15 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 C05 C09 CONECT C05 3 N01 C04 C08 CONECT C06 3 C07 C09 O10 CONECT C07 3 C06 C08 H07 CONECT C08 3 C05 C07 H08 CONECT C09 3 C04 C06 H09 CONECT O10 2 C06 C11 CONECT C11 4 O10 H11 H11A H11B CONECT C12 4 C13 C03 H12 H12A CONECT C14 3 C13 O24 O25 CONECT S15 4 N01 C16 O22 O23 CONECT C16 3 C17 C21 S15 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 O26 CONECT O22 1 S15 CONECT O23 1 S15 CONECT O24 1 C14 CONECT O25 2 C14 HO25 CONECT O26 2 C19 C27 CONECT C27 4 O26 H27 H27A H27B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H02 1 C02 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET ET1 46 HETNAM ET1 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-y HETNAM 2 ET1 l}propanoic acid FORMUL ET1 C19 H19 N1 O6 S1 RESIDUE ET2 17 CONECT NAA 3 CAI HNAA HNAB CONECT FAB 1 CAH CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAK HAD CONECT CAE 3 CAH CAJ HAE CONECT NAF 3 CAI CAJ HNAF CONECT NAG 2 CAI CAK CONECT CAH 3 FAB CAC CAE CONECT CAI 3 NAA NAF NAG CONECT CAJ 3 CAE NAF CAK CONECT CAK 3 CAD NAG CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAF 1 NAF END HET ET2 17 HETNAM ET2 6-fluoro-1H-benzimidazol-2-amine FORMUL ET2 C7 H6 F1 N3 RESIDUE ETA 11 CONECT CA 4 N CB HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT CB 4 CA O HB1 HB2 CONECT O 2 CB HO CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O END HET ETA 11 HETNAM ETA ETHANOLAMINE FORMUL ETA C2 H7 N1 O1 RESIDUE ETB 80 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8A CONECT O9A 2 P3B HO9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1A CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP HCP1 HCP2 CONECT CDP 4 CBP HDP1 HDP2 HDP3 CONECT CEP 4 CBP HEP1 HEP2 HEP3 CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P1 H7P2 CONECT C6P 4 C7P C5P H6P1 H6P2 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P H3P1 H3P2 H3P3 CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B xxCONECT HO8A 1 O8A xxCONECT HO9A 1 O9A CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT HO1A 1 O1A xxCONECT HO5A 1 O5A CONECT HCP1 1 CCP CONECT HCP2 1 CCP CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HDP3 1 CDP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HN4P 1 N4P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P END HET ETB 80 HETSYN ETB [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETSYN 2 ETB hosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy- HETSYN 3 ETB 2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-o HETSYN 4 ETB xobutyl dihydrogen diphosphate HETNAM ETB Ethyl Coenzyme A FORMUL ETB C20 H34 N7 O16 P3 RESIDUE ETC 48 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C11 H211 H212 CONECT C11 4 C21 C12 C9 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 C14 C7 CONECT C14 3 C8 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O25 C18 CONECT O25 2 C17 H25 CONECT C18 3 C17 C13 H18 CONECT C13 3 C12 C14 C18 CONECT C10 3 C9 C5 C1 CONECT C5 3 C10 C6 C4 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C8 C6 C20 HC7 CONECT C20 4 C7 C19 H201 H202 CONECT C19 4 C20 H191 H192 H193 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C4 O23 C2 CONECT O23 2 C3 H23 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C10 C2 HC1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H25 1 O25 CONECT H18 1 C18 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC4 1 C4 CONECT H23 1 O23 CONECT HC2 1 C2 CONECT HC1 1 C1 END HET ETC 48 HETNAM ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8 HETNAM 2 ETC -DIOL FORMUL ETC C22 H24 O2 RESIDUE ETD 4 CONECT C10 2 C11 H10 CONECT C11 2 C10 H11 CONECT H10 1 C10 CONECT H11 1 C11 END HET ETD 4 HETNAM ETD ETHENYLENE GROUP FORMUL ETD C2 H2 RESIDUE ETE 34 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C26 4 OH6 H261 H262 H263 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET ETE 34 HETNAM ETE 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL ETE C9 H20 O5 RESIDUE ETF 9 CONECT C1 4 C2 F1 F2 F3 CONECT C2 4 C1 O H21 H22 CONECT O 2 C2 HO CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O END HET ETF 9 HETNAM ETF TRIFLUOROETHANOL FORMUL ETF C2 H3 F3 O1 RESIDUE ETG 79 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 4 N21 H23 H23A H23B CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 O28 H27 H27A CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 S36 HN34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 END HET ETG 79 HETNAM ETG (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1- HETNAM 2 ETG yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~ HETNAM 3 ETG 3,7~]decane-1-carboxamide FORMUL ETG C29 H41 N3 O5 S1 RESIDUE ETH 7 CONECT C1 3 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETH 7 HETNAM ETH ETHYL GROUP FORMUL ETH C2 H5 RESIDUE ETI 8 CONECT C1 4 C2 I H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT I 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETI 8 HETNAM ETI IODOETHANE FORMUL ETI C2 H5 I1 RESIDUE ETM 21 CONECT SD 2 C1 HSD CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT C5 4 N1 H51 H52 H53 CONECT HSD 1 SD CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET ETM 21 HETNAM ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL FORMUL ETM C5 H14 N1 S1 1+ RESIDUE ETN 13 CONECT N 3 C C1 HN CONECT C 4 N H1 H2 H3 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT HN 1 N CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETN 13 HETNAM ETN METHYLETHYLAMINE FORMUL ETN C3 H9 N1 RESIDUE ETO 11 CONECT CB 4 CA HB1 HB2 HB3 CONECT CA 4 CB O2 HA1 HA2 CONECT O2 2 CA C CONECT C 3 O2 O H CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET ETO 11 HETNAM ETO ETHOXYCARBONYL GROUP FORMUL ETO C3 H6 O2 RESIDUE ETP 41 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 C4 CONECT N1 3 C3 S1 HN1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT S1 4 N1 O3 O4 C10 CONECT O3 1 S1 CONECT O4 1 S1 CONECT S3 2 C7 C10 CONECT C7 3 S3 C8 HC7 CONECT C8 3 C7 C9 S2 CONECT C9 3 C8 C10 HC9 CONECT C10 3 S1 S3 C9 CONECT S2 4 C8 O6 O5 C11 CONECT O6 1 S2 CONECT O5 1 S2 CONECT C11 3 S2 C16 C12 CONECT C16 3 C11 C15 HC16 CONECT C15 3 C16 C14 HC15 CONECT C14 3 C15 C13 HC14 CONECT C13 3 C14 C12 HC13 CONECT C12 3 C11 C13 HC12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC16 1 C16 CONECT HC15 1 C15 CONECT HC14 1 C14 CONECT HC13 1 C13 CONECT HC12 1 C12 END HET ETP 41 HETNAM ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLB HETNAM 2 ETP ORONIC ACID FORMUL ETP C16 H14 B1 N1 O6 S3 RESIDUE ETQ 48 CONECT C1 3 O1 C2 C7 CONECT N1 3 C8 C9 HN1 CONECT O1 2 C1 HO1 CONECT CL1 1 C4 CONECT C2 3 C1 C3 C16 CONECT N2 3 C10 C13 C14 CONECT O2 2 C5 C6 CONECT C3 3 C2 C4 H3 CONECT O3 1 C8 CONECT C4 3 CL1 C3 C5 CONECT C5 3 O2 C4 C7 CONECT C6 4 O2 H6 H6A H6B CONECT C7 3 C1 C5 C8 CONECT C8 3 N1 O3 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 N2 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N2 C12 H13 H13A CONECT C14 4 N2 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C2 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET ETQ 48 HETNAM ETQ 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl HETNAM 2 ETQ }-6-hydroxy-2-methoxybenzamide FORMUL ETQ C17 H25 Cl1 N2 O3 RESIDUE ETR 57 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O N CONECT O 1 C15 CONECT N 3 C15 C21 HN CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN 1 N CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET ETR 57 HETNAM ETR N-ETHYL RETINAMIDE FORMUL ETR C22 H33 N1 O1 RESIDUE ETS 35 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN4 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ETS 35 HETSYN ETS Dorzolamide HETNAM ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIEN HETNAM 2 ETS O(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL ETS C10 H16 N2 O4 S3 RESIDUE ETT 57 CONECT C01 3 CAL CAM CBD CONECT C02 3 CAM CAX H02 CONECT C03 4 CAI CAQ H03 H03A CONECT CAB 4 CAO HAB HABA HABB CONECT OAC 1 CAO CONECT OAD 2 CAP HOAD CONECT OAE 2 CAK HOAE CONECT OAF 1 CAP CONECT OAG 2 CAS H9 CONECT OAH 2 CAT HOAH CONECT CAI 3 C03 CAJ HAI CONECT OAI 2 CAU H12 CONECT CAJ 3 CAI CAX HAJ CONECT CAK 4 OAE CAS HAK HAKA CONECT CAL 3 C01 CAN HAL CONECT CAM 3 C01 C02 HAM CONECT NAM 3 CAO CAV HNAM CONECT CAN 3 CAL CAX HAN CONECT OAN 2 CAR CAW CONECT CAO 3 CAB OAC NAM CONECT CAP 3 OAD OAF CAR CONECT CAQ 3 C03 CAR CAT CONECT CAR 3 OAN CAP CAQ CONECT CAS 4 OAG CAK CAU H20 CONECT CAT 4 OAH CAQ CAV HAT CONECT CAU 4 OAI CAS CAW H22 CONECT CAV 4 NAM CAT CAW HAV CONECT CAW 4 OAN CAU CAV HAW CONECT CAX 3 C02 CAJ CAN CONECT CBD 4 C01 HBD HBDA HBDB CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT H9 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT H12 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT H20 1 CAS CONECT HAT 1 CAT CONECT H22 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD END HET ETT 57 HETNAM ETT 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-me HETNAM 2 ETT thylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-en HETNAM 3 ETT onic acid FORMUL ETT C21 H27 N1 O8 RESIDUE ETV 26 CONECT O4 1 C9 CONECT C9 3 O4 N5 N4 CONECT N5 2 C9 C10 CONECT C10 3 N5 N6 C11 CONECT N6 3 C10 HN61 HN62 CONECT C11 3 C10 F2 C12 CONECT F2 1 C11 CONECT C12 3 C11 N4 H12 CONECT N4 3 C9 C12 C13 CONECT C13 4 N4 O5 C14 H13 CONECT O5 2 C13 C15 CONECT C15 4 O5 C16 S2 H15 CONECT C16 4 C15 O6 H161 H162 CONECT O6 2 C16 HO6 CONECT S2 2 C15 C14 CONECT C14 4 C13 S2 H141 H142 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 END HET ETV 26 HETSYN ETV 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA- HETSYN 2 ETV 2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; HETSYN 3 ETV EMTRIVA HETNAM ETV 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATH HETNAM 2 ETV IOLAN-5-YL]PYRIMIDIN-2(1H)-ONE FORMUL ETV C8 H10 F1 N3 O3 S1 RESIDUE ETX 16 CONECT C2 4 O2 C1 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 C1 HO1 CONECT C1 4 C2 O1 H11 H12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 END HET ETX 16 HETNAM ETX 2-ETHOXYETHANOL FORMUL ETX C4 H10 O2 RESIDUE ETY 19 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 CG H71 H72 CONECT CG 3 C7 C3 C5 CONECT C3 3 CG C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 CG C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET ETY 19 HETNAM ETY 4-ethylphenol FORMUL ETY C8 H10 O1 RESIDUE ETZ 15 CONECT O1 2 C2 C3 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 O1 C1 H4 H5 CONECT C3 4 O1 C4 H6 H7 CONECT C4 4 C3 H8 H9 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 END HET ETZ 15 HETNAM ETZ diethyl ether FORMUL ETZ C4 H10 O1 RESIDUE EU 1 END HET EU 1 HETNAM EU EUROPIUM ION FORMUL EU Eu1 2+ RESIDUE EU3 1 END HET EU3 1 HETNAM EU3 EUROPIUM (III) ION FORMUL EU3 Eu1 3+ RESIDUE EUD 41 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C3 C8 H2 CONECT C3 4 C2 C4 C5 H33 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET EUD 41 HETNAM EUD EUDESMANE CATION FORMUL EUD C15 H26 RESIDUE EUG 24 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C10 H81 CONECT C9 4 O3 H91 H92 H93 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 CONECT C10 4 C8 H10 H11 H12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 END HET EUG 24 HETSYN EUG Isoeugenol HETNAM EUG 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol FORMUL EUG C10 H12 O2 RESIDUE EUI 51 CONECT O20 1 C18 CONECT C18 3 O20 C15 N19 CONECT C15 3 C18 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 F17 C11 CONECT F17 1 C12 CONECT C11 3 C12 F16 C10 CONECT F16 1 C11 CONECT C10 3 C15 C11 N9 CONECT N9 3 C10 C5 H9 CONECT C5 3 N9 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 I8 C1 CONECT I8 1 C2 CONECT C6 3 C5 F7 C1 CONECT F7 1 C6 CONECT C1 3 C2 C6 H1 CONECT N19 3 C18 C23 C21 CONECT C23 4 N19 C22 H231 H232 CONECT C22 4 C23 C21 O24 C25 CONECT C21 4 N19 C22 H211 H212 CONECT O24 2 C22 H24 CONECT C25 4 C22 C30 N26 H25 CONECT C30 4 C25 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 N26 H271 H272 CONECT N26 3 C25 C27 H26 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 N9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 O24 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 END HET EUI 51 HETNAM EUI [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM HETNAM 2 EUI INO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN HETNAM 3 EUI -1-YL]METHANONE FORMUL EUI C21 H21 F3 I1 N3 O2 RESIDUE EUR 42 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 H021 H022 CONECT C03 3 C02 N04 N08 CONECT N04 2 C03 C05 CONECT C05 3 N04 CL1 C07 CONECT CL1 1 C05 CONECT C07 3 C05 N08 C09 CONECT N08 3 C03 C07 H08 CONECT C09 3 C07 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C29 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 CL2 C18 CONECT CL2 1 C16 CONECT C18 3 C16 O19 C29 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL3 C24 CONECT CL3 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 C28 C26 CONECT C28 3 C20 C25 H28 CONECT C26 2 C25 N27 CONECT N27 1 C26 CONECT C29 3 C13 C18 F30 CONECT F30 1 C29 CONECT H01 1 O01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H08 1 N08 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H24 1 C24 END HET EUR 42 HETNAM EUR 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen HETNAM 2 EUR oxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-im HETNAM 3 EUR idazole-5-carboxamide FORMUL EUR C19 H12 Cl3 F1 N4 O3 RESIDUE EV0 22 CONECT O11 1 C3 CONECT C3 3 O11 C1 N5 CONECT C1 3 C3 C2 H1 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 N7 N4 CONECT N7 3 C6 HN7 HN7A CONECT N4 2 C6 C2 CONECT C2 3 C1 N4 C8 CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT H1 1 C1 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET EV0 22 HETNAM EV0 2-amino-6-propylpyrimidin-4(3H)-one FORMUL EV0 C7 H11 N3 O1 RESIDUE EV1 46 CONECT C25 4 O24 H251 H252 H253 CONECT O24 2 C25 C16 CONECT C16 3 O24 C15 C17 CONECT C15 3 C16 O22 C14 CONECT O22 2 C15 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 C11 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 N9 C3 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O20 C6 CONECT O20 2 C5 C21 CONECT C21 4 O20 H211 H212 H213 CONECT C6 3 C5 C1 O18 CONECT C1 3 C2 C6 H1 CONECT O18 2 C6 C19 CONECT C19 4 O18 H191 H192 H193 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET EV1 46 HETNAM EV1 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE FORMUL EV1 C20 H21 N1 O4 RESIDUE EV2 30 CONECT N12 3 C10 HN12 HN1A CONECT C10 3 N12 N8 C9 CONECT N8 2 C10 C6 CONECT C6 3 N8 C4 C5 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C9 3 C10 N7 N11 CONECT N7 2 C9 C5 CONECT C5 3 C6 N7 C3 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 H1 CONECT N11 3 C9 C16 C15 CONECT C16 4 N11 C14 H16 H16A CONECT C14 4 C16 C13 H14 H14A CONECT C13 4 C14 C15 H13 H13A CONECT C15 4 N11 C13 H15 H15A CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET EV2 30 HETNAM EV2 3-pyrrolidin-1-ylquinoxalin-2-amine FORMUL EV2 C12 H14 N4 RESIDUE EV3 27 CONECT C1 3 C2 C3 CL15 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 N7 CONECT C6 3 C4 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C6 C8 C11 CONECT N10 3 C8 HN10 HN1A CONECT C11 4 N9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 HO14 CONECT CL15 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 END HET EV3 27 HETNAM EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol FORMUL EV3 C10 H12 Cl1 N3 O1 RESIDUE EV4 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N8 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL7 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C5 CONECT N8 3 C2 C9 C12 CONECT C9 3 N8 N10 N11 CONECT N10 2 C3 C9 CONECT N11 3 C9 HN11 HN1A CONECT C12 4 N8 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 C19 CONECT C18 4 N17 H18 H18A H18B CONECT C19 4 N17 C20 C24 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C19 C23 H24 H24A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET EV4 49 HETNAM EV4 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl- HETNAM 2 EV4 N-methylbutanamide FORMUL EV4 C18 H25 Cl1 N4 O1 RESIDUE EV5 52 CONECT C1 3 C2 C6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C1 C8 C12 CONECT N10 3 C8 HN10 HN1A CONECT CL11 1 C4 CONECT C12 4 N9 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 HN17 CONECT O18 1 C16 CONECT C19 4 N17 C20 H19 H19A CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET EV5 52 HETNAM EV5 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclo HETNAM 2 EV5 hexylmethyl)pentanamide FORMUL EV5 C19 H27 Cl1 N4 O1 RESIDUE EV6 57 CONECT C1 3 C2 C6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C1 C8 C12 CONECT N10 3 C8 HN10 HN1A CONECT CL11 1 C4 CONECT C12 4 N9 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 HN17 CONECT O18 1 C16 CONECT C19 4 N17 C20 C26 H19 CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C28 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C20 C24 H25 H25A CONECT C26 4 C19 C27 C28 H26 CONECT C27 4 C24 C26 H27 H27A CONECT C28 4 C22 C26 H28 H28A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET EV6 57 HETNAM EV6 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3 HETNAM 2 EV6 S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide FORMUL EV6 C22 H29 Cl1 N4 O1 RESIDUE EVA 22 CONECT C 3 O CA OXT CONECT N 3 CA CAE HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG OG HB CONECT CG 4 CB CD1 OD2 HG CONECT OG 2 CB HOG CONECT CAE 3 N OAK CD1 CONECT OAJ 2 CD1 HOAJ CONECT OAK 1 CAE CONECT CD1 4 CG CAE OAJ HD1 CONECT OD2 2 CG HOD2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HOG 1 OG CONECT HOAJ 1 OAJ CONECT HD1 1 CD1 CONECT HOD2 1 OD2 CONECT HOXT 1 OXT END HET EVA 22 HETNAM EVA (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carbox HETNAM 2 EVA ylic acid FORMUL EVA C6 H9 N1 O6 RESIDUE EVD 20 CONECT N 3 S HN HNA CONECT O 2 C2 C8 CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT C2 3 O S C3 CONECT O2 1 S CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET EVD 20 HETNAM EVD 1-benzofuran-2-sulfonamide FORMUL EVD C8 H7 N1 O3 S1 RESIDUE EVE 20 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT N1 3 C2 C9 HN1 CONECT O1 1 S CONECT C2 3 S N1 N2 CONECT N2 2 C2 C8 CONECT O2 1 S CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 C9 CONECT C9 3 N1 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET EVE 20 HETNAM EVE 1H-benzimidazole-2-sulfonamide FORMUL EVE C7 H7 N3 O2 S1 RESIDUE EVF 19 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT S1 2 C2 C8 CONECT C2 3 S S1 N3 CONECT O2 1 S CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 N3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET EVF 19 HETNAM EVF 1,3-benzothiazole-2-sulfonamide FORMUL EVF C7 H6 N2 O2 S2 RESIDUE EVG 14 CONECT O 2 C2 C5 CONECT S 4 O1 C2 O2 NH CONECT O1 1 S CONECT C2 3 O S C3 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O C4 H5 CONECT NH 3 S HNH HNHA CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH END HET EVG 14 HETNAM EVG furan-2-sulfonamide FORMUL EVG C4 H5 N1 O3 S1 RESIDUE EVH 14 CONECT S 4 O1 C2 O2 NH CONECT N1 3 C2 C5 HN1 CONECT O1 1 S CONECT C2 3 S N1 N3 CONECT O2 1 S CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT NH 3 S HNH HNHA CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH CONECT HN1 1 N1 END HET EVH 14 HETNAM EVH 1H-imidazole-2-sulfonamide FORMUL EVH C3 H5 N3 O2 S1 RESIDUE EVI 13 CONECT S 4 O1 C2 O2 NH CONECT O1 1 S CONECT S1 2 C2 C5 CONECT C2 3 S S1 N3 CONECT O2 1 S CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT NH 3 S HNH HNHA CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH END HET EVI 13 HETNAM EVI 1,3-thiazole-2-sulfonamide FORMUL EVI C3 H4 N2 O2 S2 RESIDUE EVJ 14 CONECT S 4 O1 C2 O2 NH CONECT O1 1 S CONECT S1 2 C2 C5 CONECT C2 3 S S1 C3 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT NH 3 S HNH HNHA CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH END HET EVJ 14 HETNAM EVJ thiophene-2-sulfonamide FORMUL EVJ C4 H5 N1 O2 S2 RESIDUE EVP 74 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C13 CONECT C2 3 O2 C3 C13 CONECT O2 2 C1 C2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C7 C8 CONECT C4 3 C3 C5 C11 CONECT O4 1 C7 CONECT C5 4 C4 C6 C14 H5 CONECT O5 2 C16 C20 CONECT C6 4 C5 C7 C9 H6 CONECT O6 2 C17 HO6 CONECT C7 3 O3 O4 C6 CONECT O7 2 C18 C21 CONECT C8 4 O3 C9 H8 H8A CONECT O8 2 C10 C22 CONECT C9 4 C6 C8 C10 H9 CONECT O9 2 C22 C23 CONECT C10 4 O8 C9 C11 H10 CONECT O10 2 C24 C25 CONECT C11 3 C4 C10 C12 CONECT O11 2 C25 C26 CONECT C12 3 C11 C13 H12 CONECT O12 2 C27 HO12 CONECT C13 3 O1 C2 C12 CONECT O13 2 C28 HO13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 O5 C15 C17 CONECT C17 3 O6 C16 C18 CONECT C18 3 O7 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 4 O5 H20 H20A H20B CONECT C21 4 O7 H21 H21A H21B CONECT C22 4 O8 O9 C28 H22 CONECT C23 4 O9 C24 C26 H23 CONECT C24 4 O10 C23 H24 H24A CONECT C25 4 O10 O11 C29 H25 CONECT C26 4 O11 C23 C27 H26 CONECT C27 4 O12 C26 C28 H27 CONECT C28 4 O13 C22 C27 H28 CONECT C29 4 C25 H29 H29A H29B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET EVP 74 HETSYN EVP Etoposide; VP-16 HETNAM EVP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo HETNAM 2 EVP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1 HETNAM 3 EVP ,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyra HETNAM 4 EVP noside FORMUL EVP C29 H32 O13 RESIDUE EVS 42 CONECT CAA 4 CAE HAA HAAA HAAB CONECT CAE 3 CAA CAP HAE CONECT CAP 3 CAE CAK CAV CONECT CAK 4 CAP NAY HAK HAKA CONECT NAY 3 CAK CAX CAW CONECT CAX 4 NAY CAL CAZ HAX CONECT CAL 4 CAX CAR HAL HALA CONECT CAR 3 CAL CAU CAS CONECT CAU 3 CAR CAJ CAT CONECT CAJ 3 CAU CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAT HAI CONECT CAT 3 CAU CAI NAN CONECT NAN 3 CAT CAS HNAN CONECT CAS 3 CAR NAN CAW CONECT CAW 4 NAY CAS CAM HAW CONECT CAM 4 CAW CAV HAM HAMA CONECT CAV 4 CAP CAM CAZ HAV CONECT CAZ 4 CAX CAV CAF HAZ CONECT CAF 3 CAZ OAC HAF CONECT OAC 1 CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAX 1 CAX CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAN 1 NAN CONECT HAW 1 CAW CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV CONECT HAZ 1 CAZ CONECT HAF 1 CAF END HET EVS 42 HETNAM EVS 16-epi-Vellosimine FORMUL EVS C19 H20 N2 O1 RESIDUE EWA 34 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B C16 H3 CONECT B 3 C3 O2 O1 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C16 4 C3 H161 H162 H163 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 O15 C13 CONECT O15 2 C14 C15 CONECT C15 4 O15 H151 H152 H153 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET EWA 34 HETNAM EWA [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BOR HETNAM 2 EWA ONIC ACID FORMUL EWA C11 H16 B1 N1 O5 RESIDUE EWB 41 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C16 B H3 CONECT C16 4 C3 H161 H162 H163 CONECT B 4 C3 O1 O2 OXO CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 C11 C9 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C7 C13 H14 CONECT C9 4 C8 C17 H91C H92C CONECT C17 3 C9 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT OXO 2 B HX CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HX 1 OXO END HET EWB 41 HETNAM EWB [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydr HETNAM 2 EWB oxy)borate(1-) FORMUL EWB C16 H19 B1 N1 O4 1- RESIDUE EWQ 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O16 CONECT C7 3 C2 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O12 CONECT N10 3 C3 C9 C11 CONECT C11 4 N10 H11 H11A H11B CONECT O12 1 C9 CONECT C13 4 C7 H13 H13A H13B CONECT O14 2 C4 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C6 C17 CONECT C17 4 O16 H17 H17A H17B CONECT H1 1 C1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET EWQ 32 HETNAM EWQ 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL EWQ C13 H15 N1 O3 RESIDUE EXB 24 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C6 3 C5 C1 N7 CONECT C11 4 C10 C12 H11 H9 CONECT C10 4 C11 N9 H10 H10A CONECT N9 3 C10 C1 C8 CONECT C1 3 C2 C6 N9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C6 C8 CONECT C12 3 C11 O OXT CONECT O 1 C12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT OXT 2 C12 HXT CONECT H9 1 C11 CONECT HXT 1 OXT END HET EXB 24 HETNAM EXB 3-(1H-benzimidazol-1-yl)propanoic acid FORMUL EXB C10 H10 N2 O2 RESIDUE EXC 61 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 O18 CONECT N4 3 C3 C5 C1' CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 O10 CONECT N7 3 C1 C8 H26 CONECT C8 3 N7 C9 C14 CONECT C9 3 C8 O10 C11 CONECT C1' 4 N4 C2' O4' H1' CONECT O10 2 C6 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 H14 CONECT C15 4 C13 N16 C19 C20 CONECT N16 3 C15 C17 O21 CONECT C17 4 C12 N16 C22 C23 CONECT O18 1 C3 CONECT C19 4 C15 H19 H19A H19B CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C15 H20 H20A H20B CONECT O21 1 N16 CONECT C22 4 C17 H22 H22A H22B CONECT C23 4 C17 H23 H23A H23B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H11 1 C11 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT H26 1 N7 END HET EXC 61 HETSYN EXC nitroxide spin-labeled nucleotide C-spin HETNAM EXC 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 EXC -8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrim HETNAM 3 EXC ido[4',5':5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one rad HETNAM 4 EXC ical FORMUL EXC C21 H26 N4 O9 P1 RESIDUE EXM 46 CONECT C 3 C6 H1 H2 CONECT C1 3 C2 C10 H1A CONECT O1 1 C3 CONECT C2 3 C1 C3 H2A CONECT O2 1 C17 CONECT C3 3 O1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C C5 C7 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H211 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 3 O2 C13 C16 CONECT C18 4 C13 H118 H218 H318 CONECT C19 4 C10 H119 H219 H319 CONECT H1 1 C CONECT H2 1 C CONECT H1A 1 C1 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 END HET EXM 46 HETSYN EXM Exemestane, aromasin HETNAM EXM (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-dien HETNAM 2 EXM e-3,17-dione FORMUL EXM C20 H24 O2 RESIDUE EXO 23 CONECT OBG 2 CBA HBG CONECT CBA 4 OBG CBB CBF HBA CONECT CBB 4 CBA OBI CBC HBB CONECT OBI 2 CBB HBI CONECT CBF 3 CBA CBH CBE CONECT CBH 3 CBF HBH1 HBH2 CONECT CBE 4 CBF CBD HBE1 HBE2 CONECT CBD 4 CBE OBK CBC HBD CONECT OBK 2 CBD HBK CONECT CBC 4 CBB CBD OBJ HBC CONECT OBJ 2 CBC HBJ CONECT HBG 1 OBG CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBI 1 OBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD 1 CBD CONECT HBK 1 OBK CONECT HBC 1 CBC CONECT HBJ 1 OBJ END HET EXO 23 HETNAM EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL FORMUL EXO C7 H12 O4 RESIDUE EXT 39 CONECT CAA 3 CAB CAI CAN CONECT CAB 3 CAA NAW HAB CONECT PAC 4 OAD OAE OAF OAG CONECT OAD 2 PAC HOAD CONECT OAE 1 PAC CONECT OAF 2 PAC HOAF CONECT OAG 2 PAC CAH CONECT CAH 4 OAG CAI HAH HAHA CONECT CAI 3 CAA CAH CAK CONECT NAJ 2 CAK CAL CONECT CAK 3 CAI NAJ HAK CONECT CAL 3 NAJ CAM CAN CONECT CAM 4 CAL HAM HAMA HAMB CONECT CAN 3 CAA CAL OAO CONECT OAO 2 CAN HOAO CONECT OAP 2 PAQ HOAP CONECT PAQ 4 OAP OAR OAS OAT CONECT OAR 2 PAQ HOAR CONECT OAS 1 PAQ CONECT OAT 2 PAQ CAU CONECT CAU 4 OAT CAV HAU HAUA CONECT CAV 4 CAU NAW HAV HAVA CONECT NAW 2 CAB CAV CONECT HAB 1 CAB xxCONECT HOAD 1 OAD xxCONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HOAO 1 OAO xxCONECT HOAP 1 OAP xxCONECT HOAR 1 OAR CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET EXT 39 HETNAM EXT {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imin HETNAM 2 EXT o}methyl]pyridin-3-yl}methyl dihydrogen phosphate FORMUL EXT C10 H16 N2 O9 P2 RESIDUE EXY 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CF HE2 HE3 CONECT CF 4 CE CH OF HF CONECT CH 4 CF OF HH1 HH2 CONECT OF 2 CF CH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF 1 CF CONECT HH1 1 CH CONECT HH2 1 CH END HET EXY 27 HETSYN EXY (2S)-2-amino-7,8-epoxy octanoic acid HETNAM EXY 6-[(2R)-oxiran-2-yl]-L-norleucine FORMUL EXY C8 H15 N1 O3 RESIDUE EY5 114 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 C13 CONECT C13 4 O2 C36 C12 H21 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C12 4 C13 C35 C11 H12 CONECT C35 4 C12 H351 H352 H353 CONECT C11 4 C12 O12 C10 H11 CONECT O12 2 C11 HA CONECT C10 4 C11 C34 C9 H10 CONECT C34 4 C10 H341 H342 H343 CONECT C2 4 C1 C30 C3 H2 CONECT C30 4 C2 H301 H302 H303 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C14 CONECT C14 4 O3 O4 C15 H14 CONECT O4 2 C14 C18 CONECT C18 4 O4 C21 C17 H18 CONECT C21 4 C18 H211 H212 H213 CONECT C17 4 C18 O6 C16 H17 CONECT O6 2 C17 H6 CONECT C16 4 C17 C19 O5 C15 CONECT C19 4 C16 H191 H192 H193 CONECT O5 2 C16 H5 CONECT C15 4 C14 C16 H151 H152 CONECT C4 4 C3 C31 C5 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 C4 C6 O7 HB CONECT C6 4 C5 C32 O10 C7 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HC CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C33 C9 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT O7 2 C5 C22 CONECT C22 4 O7 O9 C23 H22 CONECT O9 2 C22 C26 CONECT C26 4 O9 C27 C25 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 N1 C23 H24 CONECT N1 3 C24 C29 C28 CONECT C29 4 N1 H291 H292 H293 CONECT C28 4 N1 H281 H282 H283 CONECT C23 4 C22 C24 O8 H23 CONECT O8 2 C23 HD CONECT H21 1 C13 CONECT H2 1 C2 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H12 1 C12 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H11 1 C11 CONECT HA 1 O12 CONECT H10 1 C10 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H6 1 O6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 O5 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HB 1 C5 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC 1 O10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HD 1 O8 END HET EY5 114 HETNAM EY5 Erythromycin D FORMUL EY5 C36 H65 N1 O12 RESIDUE EYG 46 CONECT C 3 O CAG OXT CONECT O 1 C CONECT N1 3 CA3 HN11 HN12 CONECT C2 3 O2 N3 CAR CONECT O2 1 C2 CONECT N3 3 C2 C13 CAG CONECT CB 4 CG CA3 HB HBA CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT C13 4 N3 O13 N23 CA3 CONECT O13 2 C13 HO13 CONECT N23 3 C13 CAR HN23 CONECT CA3 4 N1 CB C13 H13 CONECT CAG 4 C N3 HAG HAGA CONECT CAR 3 C2 N23 CB2 CONECT CB2 3 CAR CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HOH 1 OH CONECT HO13 1 O13 CONECT HN23 1 N23 CONECT H13 1 CA3 CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET EYG 46 HETSYN EYG CHROMOPHORE (MET-TYR-GLY) HETNAM EYG {(2R,4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-2-hy HETNAM 2 EYG droxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidi HETNAM 3 EYG n-1-yl}acetic acid FORMUL EYG C16 H21 N3 O5 S1 RESIDUE EYK 26 CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAL 4 CAA CAB CAC CAK CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 CAL HAC HACA HACB CONECT CAK 3 CAL CAH CAJ CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAH OAD CAF CONECT OAD 2 CAI HOAD CONECT CAF 3 CAI CAG HAF CONECT CAG 3 CAF CAJ HAG CONECT CAJ 3 CAK CAG OAE CONECT OAE 2 CAJ HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HOAE 1 OAE END HET EYK 26 HETNAM EYK 2-tert-butylbenzene-1,4-diol FORMUL EYK C10 H14 O2 RESIDUE EYS 15 CONECT N 4 CA H3 H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SE 2 SG HE CONECT SG 2 CB SE CONECT C 3 CA O HC CONECT O 1 C CONECT H3 1 N CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HC 1 C END HET EYS 15 HETNAM EYS S-SELANYLCYSTEINAL FORMUL EYS C3 H8 N1 O1 S1 Se1 1+ RESIDUE EZ4 21 CONECT OAA 2 CAG HOAA CONECT OAB 2 CAH HOAB CONECT OAC 1 NAD CONECT NAD 2 OAC CAE CONECT CAE 3 NAD CAF OAK CONECT CAF 4 CAE CAG OAL HAF CONECT CAG 4 OAA CAF CAH HAG CONECT CAH 4 OAB CAG CAI HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI HOAJ CONECT OAK 1 CAE CONECT OAL 2 CAF HOAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAJ 1 OAJ CONECT HOAL 1 OAL END HET EZ4 21 HETNAM EZ4 (2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide FORMUL EZ4 C5 H9 N1 O6 RESIDUE EZL 26 CONECT N1 3 S1 HN1 HN1A CONECT C2 3 C3 N2 C7 CONECT C3 3 C2 C4 S2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O3 CONECT C8 4 O3 C9 H8 H8A CONECT O1 1 S1 CONECT O2 1 S1 CONECT S1 4 N1 O1 O2 C1 CONECT C1 3 S1 N2 S2 CONECT N2 2 C2 C1 CONECT S2 2 C3 C1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O3 2 C5 C8 CONECT C9 4 C8 H9 H9A H9B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET EZL 26 HETSYN EZL Ethoxzolamide HETNAM EZL 6-ethoxy-1,3-benzothiazole-2-sulfonamide FORMUL EZL C9 H10 N2 O3 S2 RESIDUE EZR 61 CONECT C4 3 C7 C12 H4 CONECT C5 3 C1 C14 H5 CONECT C6 3 C1 C16 H6 CONECT C7 3 C4 C17 H7 CONECT C8 3 C15 C11 H8 CONECT C10 3 C15 C2 C19 CONECT C13 3 C14 C16 N27 CONECT C15 3 C8 C10 N30 CONECT C17 3 C7 C9 N32 CONECT C20 3 C19 N27 N29 CONECT C21 4 C23 N31 H21 H21A CONECT C22 4 C24 N31 H22 H22A CONECT C24 4 C22 N33 H24 H24A CONECT C26 4 O34 H26 H26A H26B CONECT C1 3 C5 C6 H1 CONECT C2 3 C10 C3 H2 CONECT C3 3 C2 C11 H3 CONECT C9 3 C17 C18 H9 CONECT C11 3 C8 C3 C12 CONECT C12 3 C4 C11 C18 CONECT C14 3 C5 C13 N29 CONECT C16 3 C6 C13 N31 CONECT C18 3 C9 C12 O34 CONECT C19 3 C10 C20 N28 CONECT C23 4 C21 N33 H23 H23A CONECT C25 4 N33 H25 H25A H25B CONECT N27 2 C13 C20 CONECT N28 2 C19 N30 CONECT N29 3 C20 C14 HN29 CONECT N30 3 C15 N28 HN30 CONECT N31 3 C21 C22 C16 CONECT N32 3 C17 HN32 HN3A CONECT N33 3 C24 C23 C25 CONECT O34 2 C26 C18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN29 1 N29 CONECT HN30 1 N30 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET EZR 61 HETNAM EZR 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimida HETNAM 2 EZR zol-2-yl]-1H-indazol-6-yl}aniline FORMUL EZR C26 H27 N7 O1 RESIDUE EZT 61 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 C19 CONECT O17 2 C17 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F02 F03 F01 CONECT F02 1 C27 CONECT F03 1 C27 CONECT F01 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET EZT 61 HETNAM EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}EST HETNAM 2 EZT RA-1(10),2,4-TRIENE-3,17-DIOL FORMUL EZT C27 H29 F3 O2 RESIDUE EZV 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C5 N8 C10 CONECT C10 3 C9 N11 N14 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C15 CONECT C13 3 C12 N14 C18 CONECT N14 3 C10 C13 HN14 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 N20 CONECT C19 3 C2 C27 C31 CONECT N20 3 C18 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT C26 4 N23 H26 H26A H26B CONECT C27 3 C19 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C19 C30 H31 CONECT N32 3 C29 HN32 HN3A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET EZV 57 HETNAM EZV 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]- HETNAM 2 EZV 1H-indazol-6-yl}aniline FORMUL EZV C25 H25 N7 RESIDUE F 1 END HET F 1 HETNAM F FLUORIDE ION FORMUL F F1 1- RESIDUE F01 30 CONECT O1 1 C6 CONECT C6 3 O1 N1 N3 CONECT N1 2 C6 C7 CONECT C7 3 N1 N2 C8 CONECT N2 3 C7 HN2 HN2A CONECT C8 3 C7 F1 C9 CONECT F1 1 C8 CONECT C9 3 C8 N3 H9 CONECT N3 3 C6 C9 C1 CONECT C1 4 N3 O4 C2 H1 CONECT O4 2 C1 C4 CONECT C4 4 O4 C5 C3 H4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F01 30 HETSYN F01 4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydr HETSYN 2 F01 oxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one HETNAM F01 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl HETNAM 2 F01 )oxolan-2-yl]-5-fluoro-pyrimidin-2-one FORMUL F01 C9 H12 F1 N3 O5 RESIDUE F02 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 3 C5 C8 C10 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 N7 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C2 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 N15 HN14 CONECT N15 3 N14 HN15 HN1A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN14 1 N14 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET F02 32 HETNAM F02 4-(diethylamino)benzohydrazide FORMUL F02 C11 H17 N3 O1 RESIDUE F03 24 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 N6 N15 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 N15 CONECT N15 2 C5 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 N4 CONECT H6 1 N6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET F03 24 HETNAM F03 N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE FORMUL F03 C10 H9 N3 O2 RESIDUE F04 26 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 N13 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 N13 C14 CONECT N13 2 N3 C12 CONECT C14 4 C12 H141 H142 H143 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET F04 26 HETNAM F04 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE FORMUL F04 C11 H12 N2 O1 RESIDUE F05 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 C4 N8 N10 CONECT N10 3 C9 HN10 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HN8 1 N8 END HET F05 18 HETNAM F05 2H-isoindol-1-amine FORMUL F05 C8 H8 N2 RESIDUE F06 21 CONECT C1 3 CL2 C3 C7 CONECT CL2 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 S9 H8 H8A CONECT S9 2 C8 C10 CONECT C10 3 S9 N11 N12 CONECT N11 3 C10 HN11 HN1A CONECT N12 2 C10 HN12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 END HET F06 21 HETNAM F06 2-chlorobenzyl carbamimidothioate FORMUL F06 C8 H9 Cl1 N2 S1 RESIDUE F07 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 S11 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H12 1 C12 END HET F07 19 HETNAM F07 THIENO[3,2-C][1,6]NAPHTHYRIDINE FORMUL F07 C10 H6 N2 S1 RESIDUE F08 33 CONECT CAA 4 OAB H1 H2 H3 CONECT OAB 2 CAA CAC CONECT CAC 3 OAB OAD CAE CONECT OAD 1 CAC CONECT CAE 3 CAC CAJ CAF CONECT CAJ 3 CAE CAI H4 CONECT CAI 3 CAJ CAH H5 CONECT CAF 3 CAE CAG H6 CONECT CAG 3 CAF CAH H7 CONECT CAH 3 CAI CAG CAK CONECT CAK 3 CAH OAU CAL CONECT OAU 2 CAK CAT CONECT CAT 3 OAU CAS CAO CONECT CAS 3 CAT CAR H8 CONECT CAR 3 CAS CAQ H9 CONECT CAQ 3 CAR CAP H10 CONECT CAP 3 CAQ CAO H11 CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO OAN CAL CONECT OAN 1 CAM CONECT CAL 3 CAK CAM H12 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAS CONECT H9 1 CAR CONECT H10 1 CAQ CONECT H11 1 CAP CONECT H12 1 CAL END HET F08 33 HETNAM F08 methyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL F08 C17 H12 O4 RESIDUE F09 30 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 OXT H91 H92 CONECT OXT 2 C9 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET F09 30 HETNAM F09 NONAN-1-OL FORMUL F09 C9 H20 O1 RESIDUE F10 37 CONECT N1 3 C17 C16 HN1 CONECT O3 1 C16 CONECT C10 3 C9 C4 H10 CONECT C11 3 C12 C2 H11 CONECT C9 3 C10 C8 H9 CONECT C14 3 C15 C13 H14 CONECT C17 4 N1 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C15 3 C14 C16 C19 CONECT C16 3 N1 O3 C15 CONECT C21 3 C22 C12 H21 CONECT C22 3 C21 N23 H22 CONECT C19 3 C18 C15 N20 CONECT C12 3 C11 C21 C13 CONECT C13 3 C14 C12 N20 CONECT C2 3 C11 C4 N23 CONECT C4 3 C10 C2 C5 CONECT C5 3 C4 C7 F6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C9 C7 H8 CONECT F6 1 C5 CONECT N20 3 C19 C13 HN20 CONECT N23 2 C22 C2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN20 1 N20 END HET F10 37 HETNAM F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4 HETNAM 2 F10 H-PYRROLO[3,2-C]PYRIDIN-4-ONE FORMUL F10 C18 H14 F1 N3 O1 RESIDUE F11 71 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 H11 CONECT C14 3 C9 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C20 N36 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 N11 C24 H251 H252 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 C27 C34 N36 CONECT N36 3 C19 C35 H36 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET F11 71 HETNAM F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMI HETNAM 2 F11 NE FORMUL F11 C31 H36 N4 RESIDUE F12 19 CONECT O9 1 C7 CONECT C7 3 O9 O8 C3 CONECT O8 2 C7 HO8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 H5 CONECT S6 2 C5 C2 CONECT C2 3 C3 S6 N1 CONECT N1 3 C2 C13 HN1 CONECT C13 3 N1 O14 C12 CONECT O14 1 C13 CONECT C12 4 C13 H121 H122 H123 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET F12 19 HETNAM F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID FORMUL F12 C7 H7 N1 O3 S1 RESIDUE F13 31 CONECT F21 1 C16 CONECT C16 3 F21 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 C13 CONECT C13 3 C14 O20 N12 CONECT O20 1 C13 CONECT N12 3 C13 C10 HN12 CONECT C10 3 N12 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 C4 CONECT C11 3 C10 C6 H11 CONECT C4 3 C6 N5 N3 CONECT N5 2 C4 N1 CONECT N1 2 N5 N2 CONECT N2 2 N1 N3 CONECT N3 3 C4 N2 HN3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN12 1 N12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN3 1 N3 END HET F13 31 HETNAM F13 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide FORMUL F13 C14 H10 F1 N5 O1 RESIDUE F15 47 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 H22 H23 CONECT C5 4 C4 C8 H24 H25 CONECT C6 4 C7 C8 H26 H1 CONECT C7 4 C6 C9 H27 H2 CONECT C8 4 C5 C6 H28 H29 CONECT C9 4 C7 C10 H30 H31 CONECT C10 4 C9 C11 H33 H5 CONECT C11 4 C10 C12 H34 H6 CONECT C12 4 C11 C13 H36 H37 CONECT C13 4 C12 C2 H3 H4 CONECT C2 4 C13 C3 H7 H8 CONECT C3 4 C2 C14 H9 H10 CONECT C14 4 C3 C15 H11 H12 CONECT C15 4 C14 H13 H14 H15 CONECT HO2 1 O2 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H1 1 C6 CONECT H27 1 C7 CONECT H2 1 C7 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C9 CONECT H31 1 C9 CONECT H33 1 C10 CONECT H5 1 C10 CONECT H34 1 C11 CONECT H6 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C15 END HET F15 47 HETNAM F15 PENTADECANOIC ACID FORMUL F15 C15 H30 O2 RESIDUE F16 22 CONECT C1 3 C3 S6 C10 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 N5 O9 CONECT N5 3 C4 S6 H5 CONECT S6 4 C1 N5 O7 O8 CONECT O7 1 S6 CONECT O8 1 S6 CONECT O9 1 C4 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O1 CONECT C15 3 C10 C14 H15 CONECT O1 2 C14 H1 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 O1 END HET F16 22 HETNAM F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE FORMUL F16 C9 H7 N1 O4 S1 RESIDUE F17 77 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C20 4 C5 C21 H201 H202 CONECT C21 3 C20 O24 N25 CONECT O24 1 C21 CONECT N25 3 C21 C26 H25 CONECT C26 4 N25 C27 C7 H26 CONECT C27 3 C26 O30 N31 CONECT O30 1 C27 CONECT N31 3 C27 C32 H31 CONECT C32 4 N31 C33 C35 H32 CONECT C33 3 C32 O34 N40 CONECT O34 1 C33 CONECT C35 4 C32 C64 H351 H352 CONECT N40 3 C33 H401 H402 CONECT C43 3 C46 C50 C7 CONECT C46 3 C43 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C43 C49 H50 CONECT C7 4 C26 C43 H7C1 H7C2 CONECT C71 3 C72 S75 C61 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 N74 O78 CONECT N74 3 C73 S75 H74 CONECT S75 4 C71 N74 O67 O77 CONECT O67 1 S75 CONECT O77 1 S75 CONECT O78 1 C73 CONECT C61 3 C71 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C35 C63 C65 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C8 3 C9 N1 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 S1 CONECT S1 4 C10 N1 O2 O3 CONECT N1 3 C8 S1 HA CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H72 1 C72 CONECT H74 1 N74 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H9 1 C9 CONECT HA 1 N1 END HET F17 77 HETSYN F17 ISOTHIAZOLIDANONE ANALOGUE HETNAM F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHE HETNAM 2 F17 NYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIH HETNAM 3 F17 YDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE FORMUL F17 C32 H29 N5 O9 S2 RESIDUE F18 26 CONECT C3 3 C6 O3 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT O3 2 C3 H3 CONECT C5 3 C2 C4 N9 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 H161 H162 CONECT N20 3 C19 N17 H20 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 3 C15 H181 H182 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 N20 CONECT H181 1 N18 CONECT H182 1 N18 END HET F18 26 HETSYN F18 CAN508 HETNAM F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL FORMUL F18 C9 H10 N6 O1 RESIDUE F19 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S11 4 C3 O12 O13 N1 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C16 4 O17 C18 H161 H162 CONECT O17 2 C16 P CONECT C18 4 C16 N1 H181 H182 CONECT N1 3 S11 C18 HA CONECT O20 1 P CONECT O21 2 P H21 CONECT P 4 O17 O20 O21 O22 CONECT O22 2 P H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 N1 xxCONECT H21 1 O21 xxCONECT H22 1 O22 END HET F19 35 HETNAM F19 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE FORMUL F19 C12 H14 N1 O6 P1 S1 RESIDUE F1A 26 CONECT N 3 S HN1 HN2 CONECT S 4 N O1 O2 C1 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 C2 H71C H72C H73C CONECT C9 4 C6 H91C H92C H93C CONECT C8 4 C4 H81C H82C H83C CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET F1A 26 HETNAM F1A 2,4,6-trimethylbenzenesulfonamide FORMUL F1A C9 H13 N1 O2 S1 RESIDUE F1G 29 CONECT F18 1 C15 CONECT C15 4 F18 F16 F17 C12 CONECT F16 1 C15 CONECT F17 1 C15 CONECT C12 3 C15 C9 N13 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 N14 S11 CONECT N14 3 C10 C19 N13 CONECT C19 4 N14 H191 H192 H193 CONECT N13 2 C12 N14 CONECT S11 2 C10 C6 CONECT C8 3 C9 C6 H8 CONECT C6 3 S11 C8 C5 CONECT C5 3 C6 O7 N4 CONECT O7 1 C5 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 HS1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET F1G 29 HETNAM F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-C HETNAM 2 F1G ARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE FORMUL F1G C10 H10 F3 N3 O1 S2 RESIDUE F1H 44 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C15 3 C16 C20 C14 CONECT C12 4 C13 N11 H12 H12A CONECT C13 4 C12 C1 H13 H13A CONECT C14 4 C15 N11 H14 H14A CONECT C10 4 C9 N11 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C7 4 C6 S8 H7 H7A CONECT C5 4 C6 C3 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT C3 3 C5 O4 N2 CONECT C1 4 C13 C9 N2 H1 CONECT O4 1 C3 CONECT S8 2 C7 HS8 CONECT N2 3 C3 C1 HN2 CONECT N11 3 C12 C14 C10 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT HS8 1 S8 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 END HET F1H 44 HETSYN F1H N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide HETNAM F1H N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide FORMUL F1H C16 H24 N2 O1 S1 RESIDUE F1I 52 CONECT C28 4 O25 H28 H28A H28B CONECT C27 4 O26 H27 H27A H27B CONECT O25 2 C28 C20 CONECT C16 3 C17 C15 O26 CONECT C17 3 C16 C18 H17 CONECT C20 3 O25 C15 C19 CONECT C15 3 C16 C20 C14 CONECT C12 4 C13 N11 H12 H12A CONECT C13 4 C12 C1 H13 H13A CONECT C14 4 C15 N11 H14 H14A CONECT C10 4 C9 N11 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C7 4 C6 S8 H7 H7A CONECT C5 4 C6 C3 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT C3 3 C5 O4 N2 CONECT C1 4 C13 C9 N2 H1 CONECT O4 1 C3 CONECT S8 2 C7 HS8 CONECT N2 3 C3 C1 HN2 CONECT N11 3 C12 C14 C10 CONECT O26 2 C27 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT HS8 1 S8 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 END HET F1I 52 HETSYN F1I N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto- HETSYN 2 F1I butyramide HETNAM F1I N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbut HETNAM 2 F1I anamide FORMUL F1I C18 H28 N2 O3 S1 RESIDUE F1J 40 CONECT C15 3 C5 O17 N16 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C8 H13 CONECT C11 3 C12 C10 F14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C7 CONECT C7 4 C8 N3 H7 H7A CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C15 C4 N6 H5 CONECT C2 4 C1 N3 H2 H2A CONECT C1 4 C2 N6 H1 H1A CONECT O17 1 C15 CONECT N16 3 C15 C18 HN16 CONECT C18 4 N16 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 HS20 CONECT N6 3 C5 C1 HN6 CONECT N3 3 C7 C4 C2 CONECT F14 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS20 1 S20 CONECT HN6 1 N6 END HET F1J 40 HETSYN F1J 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-merc HETSYN 2 F1J apto-ethyl)-amide HETNAM F1J (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2 HETNAM 2 F1J -carboxamide FORMUL F1J C14 H20 F1 N3 O1 S1 RESIDUE F1K 43 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 F25 C21 CONECT C20 3 C21 C19 H20 CONECT C12 4 C11 S13 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 N8 H10 H10A CONECT C7 3 C5 O9 N8 CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C7 C4 N6 H5 CONECT C2 4 C1 N3 H2 H2A CONECT C1 4 C2 N6 H1 H1A CONECT F25 1 C22 CONECT C21 3 C22 C20 H21 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N3 H18 H18A CONECT N3 3 C4 C2 C18 CONECT N6 3 C5 C1 HN6 CONECT O9 1 C7 CONECT N8 3 C10 C7 HN8 CONECT S13 2 C12 HS13 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT HS13 1 S13 END HET F1K 43 HETSYN F1K 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-merc HETSYN 2 F1K apto-propyl)-amide HETNAM F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine- HETNAM 2 F1K 2-carboxamide FORMUL F1K C15 H22 F1 N3 O1 S1 RESIDUE F1L 52 CONECT C28 4 O27 H28 H28A H28B CONECT C26 4 O25 H26 H26A H26B CONECT C24 3 C23 O25 C19 CONECT C23 3 C24 C22 O27 CONECT C22 3 C23 C21 H22 CONECT O25 2 C26 C24 CONECT C20 3 C21 C19 H20 CONECT C12 4 C11 S13 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C8 H10 H10A CONECT C8 3 C10 N7 O9 CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C1 N7 H6 CONECT C2 4 C1 N3 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT BR29 1 C21 CONECT C21 3 C22 C20 BR29 CONECT O27 2 C28 C23 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N3 H18 H18A CONECT N3 3 C4 C2 C18 CONECT N7 3 C8 C6 HN7 CONECT O9 1 C8 CONECT S13 2 C12 HS13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT HS13 1 S13 END HET F1L 52 HETSYN F1L N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-m HETSYN 2 F1L ercapto-butyramide HETNAM F1L N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sul HETNAM 2 F1L fanylbutanamide FORMUL F1L C18 H27 Br1 N2 O3 S1 RESIDUE F1M 67 CONECT C1 3 C2 C O9 CONECT C2 3 C1 C5 O24 CONECT C3 4 C N H3 H3A CONECT C7 3 C22 N10 O15 CONECT C8 3 C11 C H8 CONECT C11 3 C8 C5 CL CONECT C13 4 N C18 H13 H13A CONECT C14 4 C19 N H14 H14A CONECT C16 3 C4 C25 H16 CONECT C19 4 C14 C20 H19 H19A CONECT C20 4 C19 N10 C18 H20 CONECT C22 4 C7 O21 H22 H22A CONECT C27 4 C30 O9 C29 H27 CONECT C30 4 C27 H30 H30A H30B CONECT S 4 C4 O O6 N12 CONECT C 3 C1 C3 C8 CONECT N 3 C3 C13 C14 CONECT C4 3 C16 S C17 CONECT C5 3 C2 C11 H5 CONECT O 1 S CONECT O6 1 S CONECT O9 2 C1 C27 CONECT N10 3 C7 C20 HN10 CONECT N12 3 S HN12 HN1A CONECT O15 1 C7 CONECT C17 3 C4 C26 H17 CONECT C18 4 C13 C20 H18 H18A CONECT O21 2 C22 C23 CONECT C23 3 O21 C25 C26 CONECT O24 2 C2 C28 CONECT CL 1 C11 CONECT C25 3 C16 C23 H25 CONECT C26 3 C17 C23 H26 CONECT C28 4 O24 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET F1M 67 HETSYN F1M N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin HETSYN 2 F1M -4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide HETNAM F1M N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper HETNAM 2 F1M idin-4-yl}-2-(4-sulfamoylphenoxy)acetamide FORMUL F1M C24 H32 Cl1 N3 O6 S1 RESIDUE F1N 70 CONECT C31 4 O30 C33 C32 H31 CONECT C28 3 C27 O34 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 CL36 C25 CONECT C24 3 C23 C29 C25 CONECT C23 4 C24 N20 H23 H23A CONECT C22 4 C17 C21 H22 H22A CONECT C17 4 C22 C18 N4 H17 CONECT C12 4 C11 H12 H12A H12B CONECT C11 3 C12 C10 C6 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 S13 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 O5 CONECT C3 4 C2 O5 H3 H3A CONECT C2 3 C3 N4 O1 CONECT CL36 1 C26 CONECT O34 2 C28 C35 CONECT C35 4 O34 H35 H35A H35B CONECT C29 3 C28 C24 O30 CONECT O30 2 C31 C29 CONECT C33 4 C31 H33 H33A H33B CONECT C32 4 C31 H32 H32A H32B CONECT C25 3 C26 C24 H25 CONECT N20 3 C23 C21 C19 CONECT C21 4 C22 N20 H21 H21A CONECT C19 4 N20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N4 3 C17 C2 HN4 CONECT O1 1 C2 CONECT O5 2 C6 C3 CONECT S13 4 C9 O15 O16 N14 CONECT O15 1 S13 CONECT O16 1 S13 CONECT N14 3 S13 HN14 HN1A CONECT H31 1 C31 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN4 1 N4 CONECT HN14 1 N14 CONECT HN1A 1 N14 END HET F1N 70 HETSYN F1N N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin HETSYN 2 F1N -4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide HETNAM F1N N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper HETNAM 2 F1N idin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide FORMUL F1N C25 H34 Cl1 N3 O6 S1 RESIDUE F1P 29 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C2 C6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 H2P CONECT O3P 2 P1 H3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET F1P 29 HETSYN F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)-TETRA HETSYN 2 F1P HYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL DIHYDRO HETSYN 3 F1P GEN PHOSPHATE HETNAM F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE FORMUL F1P C6 H13 O9 P1 RESIDUE F1S 56 CONECT C31 4 S30 H1 H2 H3 CONECT S30 4 C31 O32 O33 N27 CONECT O32 1 S30 CONECT O33 1 S30 CONECT N27 3 S30 C26 H4 CONECT C26 3 N27 C25 C21 CONECT C25 3 C26 C24 H5 CONECT C21 3 C26 CL2 N22 CONECT CL2 1 C21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H6 CONECT C24 3 C25 C23 N28 CONECT N28 3 C24 C2 H7 CONECT C2 3 N28 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C15 C4 CONECT C15 4 C5 C16 C20 H9 CONECT C16 4 C15 C17 H10 H11 CONECT C17 4 C16 O18 H12 H13 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H14 H15 CONECT C20 4 C15 C19 H16 H17 CONECT C4 3 C5 C3 H18 CONECT C3 3 C2 C4 C7 CONECT C7 3 C3 N12 N8 CONECT N12 2 C7 C11 CONECT N8 2 C7 C9 CONECT C9 3 N8 C13 N10 CONECT C13 4 C9 H19 H20 H21 CONECT N10 2 C9 C11 CONECT C11 3 N12 N10 N14 CONECT N14 3 C11 H22 H23 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 N27 CONECT H5 1 C25 CONECT H6 1 C23 CONECT H7 1 N28 CONECT H8 1 C6 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C4 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N14 CONECT H23 1 N14 END HET F1S 56 HETNAM F1S N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetra HETNAM 2 F1S hydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin HETNAM 3 F1S -3-yl)methanesulfonamide FORMUL F1S C20 H23 Cl1 N8 O3 S1 RESIDUE F1X 29 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O1 O1P O2P O3P CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET F1X 29 HETSYN F1X beta D-Fructose 1-phosphate HETNAM F1X 1-O-phosphono-beta-D-fructofuranose FORMUL F1X C6 H13 O9 P1 RESIDUE F20 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 3 C67 C74 C78 CONECT C74 3 C71 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 C78 H77 CONECT C78 3 C71 C77 H78 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H77 1 C77 CONECT H78 1 C78 END HET F20 67 HETSYN F20 ISOTHIAZOLIDINONE ANALOG HETNAM F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTH HETNAM 2 F20 IAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE FORMUL F20 C28 H28 N4 O6 S1 RESIDUE F21 40 CONECT C12 4 C13 N1 H121 H122 CONECT C13 4 C12 S2 H131 H132 CONECT S2 2 C13 C15 CONECT C15 4 S2 C14 H151 H152 CONECT C14 4 C15 N1 H141 H142 CONECT N1 3 C12 C14 S1 CONECT S1 4 N1 O2 O1 C7 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C7 3 S1 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C1 C10 CONECT C1 4 C9 N2 H11 H12 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C11 C4 H3 CONECT C11 4 C3 F1 H111 H112 CONECT F1 1 C11 CONECT C4 4 C3 C10 H41 H42 CONECT C10 3 C9 C4 C5 CONECT C5 3 C10 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET F21 40 HETSYN F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETR HETSYN 2 F21 AHYDROISOQUINOLINE HETNAM F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1, HETNAM 2 F21 2,3,4-TETRAHYDROISOQUINOLINE FORMUL F21 C14 H19 F1 N2 O2 S2 RESIDUE F22 56 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H15 H172 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET F22 56 HETNAM F22 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoi HETNAM 2 F22 c acid FORMUL F22 C22 H32 O2 RESIDUE F23 71 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 C5 H4A H4B CONECT C5 4 C4 C6 H5A H5B CONECT C6 4 C5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 C10 H9A H9B CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT HO2 1 O2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET F23 71 HETNAM F23 TRICOSANOIC ACID FORMUL F23 C23 H46 O2 RESIDUE F24 53 CONECT C1 4 C2 C4 C8 H1 CONECT O1 1 C3 CONECT C2 4 C1 C5 O6 H2 CONECT O2 1 C8 CONECT C3 3 O1 O4 C6 CONECT C4 4 C1 O5 H4 H4A CONECT O4 2 C3 HO4 CONECT C5 4 C2 C10 H5 H5A CONECT O5 2 C4 HO5 CONECT C6 3 C3 C9 H6 CONECT O6 2 C2 HO6 CONECT C7 4 C14 H7 H7A H7B CONECT C8 3 C1 O2 H8 CONECT C9 3 C6 C12 C21 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C20 H11 H11A CONECT C12 3 C9 C14 H12 CONECT C13 4 C18 H13 H13A H13B CONECT C14 3 C7 C12 C16 CONECT C16 4 C14 C18 H16 H16A CONECT C18 4 C13 C16 C20 H18 CONECT C20 4 C11 C18 H20 H20A CONECT C21 4 C9 H21 H21A H21B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET F24 53 HETSYN F24 Antibiotic 1233A, Bound Form HETNAM F24 (7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethylt HETNAM 2 F24 etradeca-2,4-dienoic acid FORMUL F24 C18 H30 O5 RESIDUE F25 59 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H25 CONECT C31 3 C32 C30 H26 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 C25 H28 CONECT C25 3 C24 C26 H29 CONECT C17 4 N19 C16 C18 H17 CONECT C16 4 C17 C15 C22 H16 CONECT C15 4 C16 N11 C14 H15 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C15 C13 H142 H141 CONECT C10 4 N11 C7 C22 H10 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C3 4 C4 N1 N2 H33 CONECT N1 3 C3 H12 HN1 CONECT N2 3 C3 H23 HN2 CONECT C22 4 C20 C16 C10 H22 CONECT C18 4 C17 F33 F32 H18 CONECT F33 1 C18 CONECT F32 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C32 CONECT H26 1 C31 CONECT H28 1 C26 CONECT H29 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H33 1 C3 CONECT H12 1 N1 CONECT HN1 1 N1 CONECT H23 1 N2 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H18 1 C18 END HET F25 59 HETNAM F25 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZ HETNAM 2 F25 YL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMI HETNAM 3 F25 DINE FORMUL F25 C24 H27 F3 N4 O1 RESIDUE F27 48 CONECT C12 4 C13 C29 H12 H12A CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 N16 O19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C17 O19 C20 CONECT O19 2 C15 C18 CONECT C20 3 C18 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT C29 4 C12 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET F27 48 HETSYN F27 6-(2-(3-(biphenyl-4-yl)propanoyl)oxazol-5-yl)picolinate HETNAM F27 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridin HETNAM 2 F27 e-2-carboxylic acid FORMUL F27 C24 H18 N2 O4 RESIDUE F29 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 N3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C22 N26 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 3 C10 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 N29 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N28 N30 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 C3 CONECT N30 3 C27 H301 H302 CONECT C3 4 N29 C7 H31 H32 CONECT C7 3 C3 C17 H7 CONECT C17 3 C7 H171 H172 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 END HET F29 45 HETSYN F29 FR296110 HETNAM F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRA HETNAM 2 F29 ZOLO[3,4-C]PYRIDAZIN-3-AMINE FORMUL F29 C21 H17 N7 RESIDUE F2A 48 CONECT PA 4 O1A O2A C3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT C3A 4 PA PB H3A H3AA CONECT O5' 2 PA C5' CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO1A 1 O1A CONECT H3A 1 C3A CONECT H3AA 1 C3A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G xxCONECT HO3G 1 O3G CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET F2A 48 HETNAM F2A 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)ph HETNAM 2 F2A osphoryl]methyl}phosphoryl]adenosine FORMUL F2A C11 H18 N5 O11 P3 RESIDUE F2B 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 F21 CONECT C20 3 C15 C19 F22 CONECT F21 1 C19 CONECT F22 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 END HET F2B 34 HETNAM F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F2B C14 H12 F2 N2 O3 S1 RESIDUE F2C 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 N16 O19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C17 O19 C20 CONECT O19 2 C15 C18 CONECT C20 3 C18 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 END HET F2C 50 HETSYN F2C 6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate HETNAM F2C 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-car HETNAM 2 F2C boxylic acid FORMUL F2C C22 H22 N2 O4 RESIDUE F2F 23 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 F2 CZ CONECT F2 1 CE2 CONECT CZ 3 CE2 F1 CE1 CONECT F1 1 CZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HXT 1 OXT END HET F2F 23 HETNAM F2F 3,4-difluoro-L-phenylalanine FORMUL F2F C9 H9 F2 N1 O2 RESIDUE F2G 76 CONECT O22 2 C21 H22 CONECT C21 4 O22 O23 N1 H21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N1 3 C21 C2 HN1 CONECT C2 4 N1 C3 C6 H2 CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C4 4 C3 H41 H42 H43 CONECT C6 4 C2 O7 N8 H6 CONECT O7 2 C6 HO7 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 O12 N13 H11 CONECT O12 2 C11 H12 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C19 C15 H14 CONECT C19 4 C14 C31 O20 H19 CONECT C31 4 C19 H311 H312 H313 CONECT O20 2 C19 H20 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O17 O18 H16 CONECT O17 2 C16 H17 CONECT O18 2 C16 H18 CONECT H22 1 O22 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H20 1 O20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 END HET F2G 76 HETNAM F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDR HETNAM 2 F2G OXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE HETNAM 3 F2G -1,1,4-TRIOL FORMUL F2G C21 H45 N3 O7 RESIDUE F2I 79 CONECT N1 3 C8 C15 HN1 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C H5 CONECT C6 3 C O N CONECT C7 4 C2 H71 H72 H73 CONECT C8 3 N1 C4 O1 CONECT C10 4 C13 N H101 H102 CONECT C13 4 C10 C14 H131 H132 CONECT C15 4 N1 C17 C16 H15 CONECT C17 4 C15 C28 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 I CONECT C26 3 C27 C31 F CONECT C28 3 C17 C27 C29 CONECT C 3 C5 C6 C1 CONECT C1 3 C C2 H1 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H3 CONECT O 1 C6 CONECT N 3 C6 C10 C9 CONECT C9 4 N C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT O1 1 C8 CONECT C16 4 C15 C18 O2 H16 CONECT C18 4 C16 N2 H181 H182 CONECT N2 3 C18 C19 HN2 CONECT C19 4 C20 N2 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT I 1 C24 CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F1 CONECT C31 3 C26 C30 H31 CONECT F 1 C26 CONECT F1 1 C30 CONECT O2 2 C16 HO2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HO2 1 O2 END HET F2I 79 HETNAM F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODO HETNAM 2 F2I BENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMID HETNAM 3 F2I E FORMUL F2I C32 H38 F2 I1 N3 O3 RESIDUE F2N 106 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CCG 3 CCH CCF HCG CONECT CCH 3 CCG CCI HCH CONECT CCI 3 CCH CCJ HCI CONECT CCJ 3 CCI CCK HCJ CONECT CCK 3 CCJ CCF HCK CONECT CCF 3 CCG CCK CCD CONECT CCD 4 CCF CCE HCD1 HCD2 CONECT CCE 4 CCD CCC HCE1 HCE2 CONECT CCC 3 CCE OCB NBD CONECT OCB 1 CCC CONECT NBD 3 CCC CBE CBC CONECT CBE 3 NBD CBL CBF CONECT CBL 3 CBE CBK NBM CONECT CBK 3 CBL CBI HBK CONECT CBI 3 CBK CBJ CBG CONECT CBJ 4 CBI HBJ1 HBJ2 HBJ3 CONECT CBG 3 CBI CBH CBF CONECT CBH 4 CBG HBH1 HBH2 HBH3 CONECT CBF 3 CBE CBG HBF CONECT CBC 3 NBD CBA CBN CONECT CBA 3 CBC OBB NAZ CONECT OBB 1 CBA CONECT NAZ 3 CBA CAY HNAZ CONECT CAY 3 NAZ OAY NAW CONECT OAY 1 CAY CONECT NAW 3 CAY CBN HNAW CONECT CBN 3 CBC NAW NBM CONECT NBM 3 CBL CBN CBO CONECT CBO 4 NBM CBP HBO1 HBO2 CONECT CBP 4 CBO OBQ CBR HBP CONECT OBQ 2 CBP HOBQ CONECT CBR 4 CBP OBS CBT HBR CONECT OBS 2 CBR HOBS CONECT CBT 4 CBR OBU CBV HBT CONECT OBU 2 CBT HOBU CONECT CBV 4 CBT OBW HBV1 HBV2 CONECT OBW 2 CBV PBX CONECT PBX 4 OBW OBY OBZ OCA CONECT OBY 1 PBX CONECT OBZ 2 PBX HOBZ CONECT OCA 2 PBX PAA CONECT PAA 4 OCA OAB OAC O5' CONECT OAB 1 PAA CONECT OAC 2 PAA HOAC CONECT O5' 2 PAA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HBK 1 CBK CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBH3 1 CBH CONECT HBF 1 CBF CONECT HNAZ 1 NAZ CONECT HNAW 1 NAW CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP 1 CBP CONECT HOBQ 1 OBQ CONECT HBR 1 CBR CONECT HOBS 1 OBS CONECT HBT 1 CBT CONECT HOBU 1 OBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV xxCONECT HOBZ 1 OBZ xxCONECT HOAC 1 OAC CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET F2N 106 HETSYN F2N 1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTI HETSYN 2 F2N DE HETNAM F2N [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 F2N ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2 HETNAM 3 F2N ,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[ HETNAM 4 F2N G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN HETNAM 5 F2N DIPHOSPHATE FORMUL F2N C36 H43 N9 O16 P2 RESIDUE F2O 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2 FE1 FE2 END HET F2O 3 HETNAM F2O MU-OXO-DIIRON(III) FORMUL F2O Fe2 O1 RESIDUE F2P 36 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HD CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 P6 CONECT O11 2 P1 H11 CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT P6 4 O6 O61 O62 O63 CONECT O61 1 P6 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT HD 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 xxCONECT H11 1 O11 xxCONECT H12 1 O12 xxCONECT H62 1 O62 xxCONECT H63 1 O63 END HET F2P 36 HETNAM F2P 1,6-DI-O-PHOSPHONO-D-ALLITOL FORMUL F2P C6 H16 O12 P2 RESIDUE F2Y 24 CONECT OXT 2 C H1 CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H8 CONECT CE1 3 CD1 F1 CZ CONECT F1 1 CE1 CONECT CD2 3 CG CE2 H9 CONECT CE2 3 CD2 F2 CZ CONECT F2 1 CE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H10 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CD1 CONECT H9 1 CD2 CONECT H10 1 OH END HET F2Y 24 HETNAM F2Y 3,5-difluoro-L-tyrosine FORMUL F2Y C9 H9 F2 N1 O3 RESIDUE F32 56 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 C10 H45 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT C7 3 C8 C24 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C18 S1 CONECT C18 3 C9 C20 N1 CONECT C20 3 C18 C24 H20 CONECT C24 3 C7 C20 H24 CONECT S1 2 C9 C10 CONECT C10 3 N45 S1 N1 CONECT N1 2 C18 C10 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H24 1 C24 END HET F32 56 HETNAM F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTH HETNAM 2 F32 IAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-D HETNAM 3 F32 IOXIDE FORMUL F32 C25 H21 N5 O3 S2 RESIDUE F33 36 CONECT O 1 C4 CONECT C4 3 O N O10 CONECT C1 4 O10 C2 H11C H12C CONECT N 3 C4 C5 C2 CONECT C5 3 N C10 C6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT O10 2 C4 C1 CONECT C8 3 C9 C7 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C2 4 C1 N H21C H22C CONECT C16 3 C17 C15 H16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET F33 36 HETNAM F33 2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUIN HETNAM 2 F33 AZOLIN-4-ONE FORMUL F33 C17 H13 N3 O3 RESIDUE F34 30 CONECT O8 1 C8 CONECT C8 3 O8 C9 N2 CONECT C9 4 C8 H91C H92C H93C CONECT N2 3 C8 C3 H2 CONECT C3 4 N2 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HC CONECT C7 4 C6 N1 H71C H72C CONECT N1 3 C7 C2 H1 CONECT C2 4 C3 N1 H21C H22C CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6 1 C6 CONECT HC 1 O6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 N1 END HET F34 30 HETNAM F34 N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide FORMUL F34 C8 H16 N2 O4 RESIDUE F35 39 CONECT O1 1 C2 CONECT C2 3 O1 N N1 CONECT N 3 C2 C1 H CONECT C1 4 N C H11C H12C CONECT C 3 C1 O N1 CONECT O 1 C CONECT N1 3 C2 C C3 CONECT C3 4 N1 C4 H31C H32C CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 C10 CONECT C10 3 C7 N3 N2 CONECT N3 3 C10 C17 H3 CONECT C17 3 N3 O2 C12 CONECT O2 1 C17 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET F35 39 HETNAM F35 3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl HETNAM 2 F35 ]imidazolidine-2,4-dione FORMUL F35 C18 H14 N4 O3 RESIDUE F36 32 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C20 HA CONECT O 1 CAA CONECT C5 3 C4 C20 H5 CONECT C4 3 C3 C5 H4 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C20 3 C1 C5 CAA CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT CAA 3 O C20 C CONECT C 4 CAA HC1 HC2 HC3 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET F36 32 HETNAM F36 2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one FORMUL F36 C16 H12 N2 O2 RESIDUE F37 39 CONECT O 1 C2 CONECT C2 3 O N1 N CONECT N1 3 C2 C3 H1 CONECT C3 3 N1 O1 C1 CONECT O1 1 C3 CONECT N 3 C2 C1 H CONECT C1 4 C3 N C C4 CONECT C 4 C1 HC1 HC2 HC3 CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 C10 CONECT C10 3 C7 N3 N2 CONECT N3 3 C10 C17 H3 CONECT C17 3 N3 O2 C12 CONECT O2 1 C17 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H1 1 N1 CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET F37 39 HETNAM F37 (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl) HETNAM 2 F37 phenyl]imidazolidine-2,4-dione FORMUL F37 C18 H14 N4 O3 RESIDUE F38 35 CONECT OAD 1 S CONECT OAB 1 S CONECT CAF 3 CAG C1 HAF CONECT CAG 3 CAF CAH HAG CONECT CAJ 3 CAI C1 HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI CAK CONECT CAK 3 CAH N1 N CONECT CAT 3 CAS CAO N CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO N1 OAN CONECT N10 3 S H101 H102 CONECT N1 3 CAK CAM H1 CONECT OAN 1 CAM CONECT N 2 CAK CAT CONECT C 4 S C1 HC1 HC2 CONECT S 4 OAD OAB N10 C CONECT C1 3 CAF CAJ C CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT H1 1 N1 CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT H101 1 N10 CONECT H102 1 N10 CONECT HC1 1 C CONECT HC2 1 C END HET F38 35 HETNAM F38 [4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesul HETNAM 2 F38 fonamide FORMUL F38 C15 H13 N3 O3 S1 RESIDUE F3A 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT F2A 1 C3A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB F1A F2A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET F3A 48 HETNAM F3A 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p HETNAM 2 F3A hosphoryl]methyl}(hydroxy)phosphoryl]adenosine FORMUL F3A C11 H16 F2 N5 O11 P3 RESIDUE F3B 12 CONECT CL6 1 C6 CONECT C6 3 CL6 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 CL4 C3 CONECT CL4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 CL2 CONECT CL2 1 C2 END HET F3B 12 HETNAM F3B 1,3,5-trichloro-2,4,6-trifluorobenzene FORMUL F3B C6 Cl3 F3 RESIDUE F3F 33 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 2 CAF CAH CONECT CAH 2 CAG CAI CONECT CAI 3 CAH OAM CAJ CONECT OAM 2 CAI CAL CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 OAM CAK CAN CONECT CAN 3 CAL OAY SAO CONECT OAY 1 CAN CONECT SAO 2 CAN CAP CONECT CAP 3 SAO NAT NAQ CONECT NAT 3 CAP CAS HAT CONECT CAS 3 NAT CAU NAR CONECT CAU 4 CAS FAW FAX FAV CONECT FAW 1 CAU CONECT FAX 1 CAU CONECT FAV 1 CAU CONECT NAR 2 CAS NAQ CONECT NAQ 2 CAP NAR CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAT 1 NAT END HET F3F 33 HETNAM F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYL HETNAM 2 F3F ETHYNYL)FURAN-2-CARBOTHIOATE FORMUL F3F C16 H8 F3 N3 O2 S1 RESIDUE F3H 39 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C6' H1' CONECT C2' 4 C1' F2' C3' H2' CONECT F2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6' 1 C6' CONECT H6'A 1 C6' xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 END HET F3H 39 HETSYN F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(thymin-1-yl)-D-altr HETSYN 2 F3H itol-5-dihydrogenphosphate HETNAM F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo- HETNAM 2 F3H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol FORMUL F3H C11 H16 F1 N2 O8 P1 RESIDUE F3M 23 CONECT N 3 C4 HN HNA CONECT C1 3 O1 C2 O2 CONECT F1 1 C5 CONECT O1 2 C1 CA CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C5 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C5 CONECT O3 2 C3 HO3 CONECT C4 4 N C3 C5 H4 CONECT C5 4 F1 F2 F3 C4 CONECT CA 4 O1 HA HAA HAB CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA END HET F3M 23 HETNAM F3M methyl 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-p HETNAM 2 F3M entonate FORMUL F3M C6 H10 F3 N1 O3 RESIDUE F3P 43 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 F H2 CONECT C3 4 C2 C4 C10 O1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C3 H101 H102 H103 CONECT F 1 C2 CONECT O1 2 C3 PA CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT O1B 1 PB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO3B 1 O3B END HET F3P 43 HETSYN F3P 2-FLUOROLINALYL DIPHOSPHATE HETNAM F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG HETNAM 2 F3P EN DIPHOSPHATE FORMUL F3P C10 H23 F1 O7 P2 RESIDUE F3S 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 3 S1 S3 S4 CONECT FE4 3 S2 S3 S4 CONECT S1 2 FE1 FE3 CONECT S2 2 FE1 FE4 CONECT S3 3 FE1 FE3 FE4 CONECT S4 2 FE3 FE4 END HET F3S 7 HETNAM F3S FE3-S4 CLUSTER FORMUL F3S Fe3 S4 RESIDUE F3T 20 CONECT N 3 C4 HN HNA CONECT C1 3 O1 C2 O2 CONECT F1 1 C5 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C5 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C5 CONECT O3 2 C3 HO3 CONECT C4 4 N C3 C5 H4 CONECT C5 4 F1 F2 F3 C4 CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 END HET F3T 20 HETNAM F3T 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-pentonic HETNAM 2 F3T acid FORMUL F3T C5 H8 F3 N1 O3 RESIDUE F40 27 CONECT O 1 C CONECT C 3 O N C3 CONECT N 3 C C1 H CONECT C1 3 N C8 N1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C C2 C4 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H 1 N CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 END HET F40 27 HETNAM F40 2-phenyl-3H-quinazolin-4-one FORMUL F40 C14 H10 N2 O1 RESIDUE F41 37 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 N4 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 O19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C13 C18 CONECT C18 4 O17 O19 H18 H18A CONECT O19 2 C14 C18 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 END HET F41 37 HETNAM F41 N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide FORMUL F41 C14 H18 N2 O3 RESIDUE F42 89 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C10 CONECT C5 3 C4A C5A H5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 O8M C9 CONECT O8M 2 C8 HM81 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C1I CONECT C1I 4 O3P C2I C3I H1I1 CONECT C2I 4 C1I H2I1 H2I2 H2I3 CONECT C3I 3 C1I O3I N1H CONECT O3I 1 C3I CONECT N1H 3 C3I C1H HNH1 CONECT C1H 4 N1H C2H C3H H1H1 CONECT C2H 3 C1H O2U O2T CONECT O2U 2 C2H HXU CONECT O2T 1 C2H CONECT C3H 4 C1H C4H H3H1 H3H2 CONECT C4H 4 C3H C5H H4H1 H4H2 CONECT C5H 3 C4H O5H N1G CONECT O5H 1 C5H CONECT N1G 3 C5H C1G HNG1 CONECT C1G 4 N1G C2G C3G H1G1 CONECT C2G 3 C1G O2V O2W CONECT O2V 2 C2G HXV CONECT O2W 1 C2G CONECT C3G 4 C1G C4G H3G1 H3G2 CONECT C4G 4 C3G C5G H4G1 H4G2 CONECT C5G 3 C4G O6G O7G CONECT O6G 2 C5G HXT CONECT O7G 1 C5G CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HC7 1 C7 CONECT HM81 1 O8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P CONECT H1I1 1 C1I CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT HNH1 1 N1H CONECT H1H1 1 C1H CONECT HXU 1 O2U CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H4H1 1 C4H CONECT H4H2 1 C4H CONECT HNG1 1 N1G CONECT H1G1 1 C1G CONECT HXV 1 O2V CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H4G1 1 C4G CONECT H4G2 1 C4G CONECT HXT 1 O6G END HET F42 89 HETNAM F42 COENZYME F420 FORMUL F42 C29 H36 N5 O18 P1 RESIDUE F43 111 CONECT NI 4 NA NB NC ND CONECT NA 3 NI C1A C4A CONECT CHA 4 C1A C4D HHA1 HHA2 CONECT C1A 3 NA CHA C2A CONECT C2A 4 C1A C3A C5A C9A CONECT C3A 4 C2A C4A CAA H3A CONECT C4A 4 NA C3A CHB H4A CONECT C5A 4 C2A C6A H5A1 H5A2 CONECT C6A 3 C5A O7A N8A CONECT O7A 1 C6A CONECT N8A 3 C6A HN81 HN82 CONECT C9A 4 C2A H9A1 H9A2 H9A3 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA ODA OEA CONECT ODA 2 CCA HOA CONECT OEA 1 CCA CONECT NB 3 NI C1B C4B CONECT CHB 4 C4A C1B HHB1 HHB2 CONECT C1B 4 NB CHB C2B N5B CONECT C2B 4 C1B C3B C8B C9B CONECT C3B 4 C2B C4B CAB H3B CONECT C4B 4 NB C3B CHC H4B CONECT N5B 3 C1B C6B HN5 CONECT C6B 3 N5B O7B C8B CONECT O7B 1 C6B CONECT C8B 4 C2B C6B H8B1 H8B2 CONECT C9B 4 C2B H9B1 H9B2 H9B3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB ODB OEB CONECT ODB 2 CCB HOB CONECT OEB 1 CCB CONECT NC 3 NI C1C C4C CONECT CHC 3 C4B C1C HHC CONECT C1C 3 NC CHC C2C CONECT C2C 4 C1C C3C C5C H2C CONECT C3C 4 C2C C4C C8C H3C CONECT C4C 3 NC C3C CHD CONECT C5C 4 C2C C6C H5C1 H5C2 CONECT C6C 3 C5C O7C O8C CONECT O7C 2 C6C HO7 CONECT O8C 1 C6C CONECT C8C 4 C3C C9C H8C1 H8C2 CONECT C9C 4 C8C CAC H9C1 H9C2 CONECT CAC 3 C9C OBC OCC CONECT OBC 1 CAC CONECT OCC 2 CAC HOC CONECT ND 3 NI C1D C4D CONECT CHD 3 C4C C1D C7D CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D C3D C5D CONECT C3D 3 C2D C4D C9D CONECT C4D 3 CHA ND C3D CONECT C5D 4 C2D C6D H5D1 H5D2 CONECT C6D 4 C5D C7D H6D1 H6D2 CONECT C7D 3 CHD C6D O8D CONECT O8D 1 C7D CONECT C9D 4 C3D CAD H9D1 H9D2 CONECT CAD 3 C9D OBD OCD CONECT OBD 1 CAD CONECT OCD 2 CAD HOD CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HN81 1 N8A CONECT HN82 1 N8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HOA 1 ODA CONECT HHB1 1 CHB CONECT HHB2 1 CHB CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HN5 1 N5B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB 1 ODB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT HO7 1 O7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT HOC 1 OCC CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT H9D1 1 C9D CONECT H9D2 1 C9D CONECT HOD 1 OCD END HET F43 111 HETNAM F43 FACTOR 430 FORMUL F43 C42 H49 N6 Ni1 O13 RESIDUE F46 72 CONECT OAA 1 CBD CONECT OAB 1 CBE CONECT FAC 1 CBH CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CBJ HAG CONECT CAH 3 CAF CBJ HAH CONECT CAI 3 CAK CBF HAI CONECT CAJ 3 CAN CBG HAJ CONECT CAK 3 CAI CBH HAK CONECT CAL 3 CAM CBI HAL CONECT CAM 3 CAL CBK HAM CONECT CAN 3 CAJ CBN HAN CONECT CAO 3 CBF CBL HAO CONECT CAP 3 CBG CBM HAP CONECT CAQ 3 CBI CBO HAQ CONECT CAR 4 CAU OBA HAR HARA CONECT CAS 4 CAV OBA HAS HASA CONECT CAT 4 CAW OBB HAT HATA CONECT CAU 4 CAR NBP HAU HAUA CONECT CAV 4 CAS NBP HAV HAVA CONECT CAW 4 CAT NBP HAW HAWA CONECT CAX 4 OBC CBK HAX HAXA CONECT NAY 3 CBD CBL HNAY CONECT NAZ 3 CBF CBG HNAZ CONECT OBA 2 CAR CAS CONECT OBB 2 CAT CBI CONECT OBC 2 CAX CBM CONECT CBD 3 OAA NAY CBJ CONECT CBE 3 OAB CBN CBO CONECT CBF 3 CAI CAO NAZ CONECT CBG 3 CAJ CAP NAZ CONECT CBH 3 FAC CAK CBL CONECT CBI 3 CAL CAQ OBB CONECT CBJ 3 CAG CAH CBD CONECT CBK 3 CAM CAX CBO CONECT CBL 3 CAO NAY CBH CONECT CBM 3 CAP OBC CBN CONECT CBN 3 CAN CBE CBM CONECT CBO 3 CAQ CBE CBK CONECT NBP 3 CAU CAV CAW CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ END HET F46 72 HETNAM F46 N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,1 HETNAM 2 F46 1-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide FORMUL F46 C33 H30 F1 N3 O5 RESIDUE F47 36 CONECT F24 1 C21 CONECT N5 3 C6 C9 N4 CONECT N7 2 C6 N8 CONECT C18 3 C23 C1 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C1 3 C18 C2 N4 CONECT C2 3 C1 N3 H2 CONECT C6 3 N5 N7 N3 CONECT C11 3 C12 C16 C10 CONECT C13 3 C12 C14 H13 CONECT N3 2 C2 C6 CONECT C15 3 C14 C16 H15 CONECT C12 3 C11 C13 H12 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C16 3 C11 C15 H16 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 N5 C10 N8 CONECT N4 2 N5 C1 CONECT N8 2 N7 C9 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 F24 C22 C20 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 END HET F47 36 HETNAM F47 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri HETNAM 2 F47 azin-3-yl]methyl]phenol FORMUL F47 C17 H12 F1 N5 O1 RESIDUE F4C 50 CONECT N1 3 C8 C2 N2 CONECT N3 3 C6 C11 HN3 CONECT C4 3 C10 N2 C3 CONECT C5 4 C7 F1 F2 F3 CONECT C6 3 N3 C1 O2 CONECT C7 3 C5 C17 C9 CONECT C8 3 N1 C13 C12 CONECT C10 3 C4 C20 C21 CONECT C13 3 C8 C15 H13 CONECT C15 3 C13 C14 H15 CONECT C17 3 C7 C23 H17 CONECT C20 3 C10 C18 H20 CONECT C21 3 C10 C19 H21 CONECT C22 3 C24 C9 H22 CONECT C24 3 C22 C23 H24 CONECT F4 1 C14 CONECT C14 3 C15 F4 C16 CONECT C16 3 C14 C12 H16 CONECT C12 3 C8 C16 H12 CONECT C2 3 N1 O1 C1 CONECT O1 1 C2 CONECT N2 2 N1 C4 CONECT C18 3 C20 N4 H18 CONECT C19 3 C21 N4 H19 CONECT N4 2 C18 C19 CONECT C3 3 C4 C1 H3 CONECT C1 3 C6 C2 C3 CONECT O2 1 C6 CONECT C11 4 N3 C9 H11 H11A CONECT C9 3 C7 C22 C11 CONECT C23 3 C17 C24 H23 CONECT F1 1 C5 CONECT F2 1 C5 CONECT F3 1 C5 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H23 1 C23 END HET F4C 50 HETNAM F4C 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoro HETNAM 2 F4C methyl)benzyl]-2,3-dihydropyridazine-4-carboxamide FORMUL F4C C24 H16 F4 N4 O2 RESIDUE F4H 39 CONECT P 4 O6' O1P O2P O3P CONECT N1 3 C2 C6 C2' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 C2' O5' H1' H1'A CONECT C2' 4 N1 C1' C3' H2' CONECT C3' 4 C2' F3' C4' H3' CONECT F3' 1 C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 P C6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT O1P 2 P H15 CONECT O2P 1 P CONECT O3P 2 P H16 xxCONECT H15 1 O1P xxCONECT H16 1 O3P END HET F4H 39 HETNAM F4H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo- HETNAM 2 F4H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-mannitol FORMUL F4H C11 H16 F1 N2 O8 P1 RESIDUE F4M 100 CONECT O96 1 C5 CONECT C5 3 O96 N2 H2 CONECT N2 3 C5 C6 C3 CONECT C6 3 N2 C7 C9 CONECT C7 3 C6 N4 N3 CONECT N4 3 C7 C8 H1 CONECT C8 3 N4 N6 N5 CONECT N6 3 C8 H4 H5 CONECT N5 2 C8 C9 CONECT C9 3 C6 N5 O1 CONECT O1 1 C9 CONECT N3 3 C7 C2 H3 CONECT C2 4 N3 C1 C3 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C3 4 N2 C2 C4 H43 CONECT C4 4 C3 C31 N1 H10 CONECT C31 4 C4 H11 H12 H13 CONECT N1 3 C4 C10 H14 CONECT C10 3 N1 C11 C15 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C15 3 C10 C14 H17 CONECT C14 3 C15 C13 H18 CONECT C13 3 C12 C14 C16 CONECT C16 4 C13 C17 H19 H44 CONECT C17 4 C16 O16 C18 H20 CONECT O16 2 C17 H45 CONECT C18 4 C17 O15 C19 H21 CONECT O15 2 C18 H22 CONECT C19 4 C18 O14 C20 H23 CONECT O14 2 C19 H24 CONECT C20 4 C19 O2 H25 H26 CONECT O2 2 C20 C21 CONECT C21 4 O2 C22 O3 H27 CONECT C22 4 C21 O13 C23 H28 CONECT O13 2 C22 H29 CONECT C23 4 C22 O12 C24 H30 CONECT O12 2 C23 H31 CONECT O3 2 C21 C24 CONECT C24 4 C23 O3 C25 H32 CONECT C25 4 C24 O4 H33 H34 CONECT O4 2 C25 P CONECT P 4 O4 O5 O6 O7 CONECT O5 1 P CONECT O6 2 P H35 CONECT O7 2 P C26 CONECT C26 4 O7 C30 C27 H36 CONECT C30 3 C26 O10 O11 CONECT O10 2 C30 H37 CONECT O11 1 C30 CONECT C27 4 C26 C28 H38 H39 CONECT C28 4 C27 C29 H40 H41 CONECT C29 3 C28 O9 O8 CONECT O9 1 C29 CONECT O8 2 C29 H42 CONECT H2 1 C5 CONECT H4 1 N6 CONECT H5 1 N6 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C4 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C31 CONECT H14 1 N1 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 O15 CONECT H23 1 C19 CONECT H24 1 O14 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C22 CONECT H29 1 O13 CONECT H30 1 C23 CONECT H31 1 O12 CONECT H32 1 C24 CONECT H33 1 C25 CONECT H34 1 C25 xxCONECT H35 1 O6 CONECT H36 1 C26 CONECT H37 1 O10 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C28 CONECT H41 1 C28 CONECT H42 1 O8 CONECT H1 1 N4 CONECT H3 1 N3 CONECT H6 1 C2 CONECT H43 1 C3 CONECT H44 1 C16 CONECT H45 1 O16 END HET F4M 100 HETSYN F4M N5-formyl-tetrahydromethanopterin HETNAM F4M 1-[4-({(1R)-1-[(6S,7R)-2-amino-5-formyl-7-methyl-4-oxo- HETNAM 2 F4M 1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]- HETNAM 3 F4M 1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(h HETNAM 4 F4M ydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol FORMUL F4M C31 H45 N6 O17 P1 RESIDUE F4P 47 CONECT C12 3 C13 C11 H12 CONECT C16 3 C15 C11 H16 CONECT C17 3 C18 C8 H17 CONECT C21 3 C20 C8 H21 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C5 3 N6 N4 H5 CONECT C7 3 N6 N2 H7 CONECT C11 3 C12 C16 C9 CONECT C8 3 C17 C21 C9 CONECT C14 3 C13 C15 F28 CONECT C19 3 C18 C20 F27 CONECT C1 3 N2 N24 O3 CONECT C23 4 C22 N24 H23 H23A CONECT C25 4 C26 N24 H25 H25A CONECT C22 4 C23 N10 H22 H22A CONECT C26 4 C25 N10 H26 H26A CONECT C9 4 C11 C8 N10 H9 CONECT N6 2 C5 C7 CONECT N4 2 C5 N2 CONECT N2 3 C7 C1 N4 CONECT N24 3 C1 C23 C25 CONECT N10 3 C22 C26 C9 CONECT O3 1 C1 CONECT F28 1 C14 CONECT F27 1 C19 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H9 1 C9 END HET F4P 47 HETNAM F4P 1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylc HETNAM 2 F4P arbonyl)piperazine FORMUL F4P C20 H19 F2 N5 O1 RESIDUE F4S 7 CONECT S1 3 FE1 FE2 FE4 CONECT FE1 2 S1 S2 CONECT S2 3 FE1 FE2 FE3 CONECT FE2 3 S1 S2 S3 CONECT S3 3 FE2 FE3 FE4 CONECT FE3 2 S2 S3 CONECT FE4 2 S1 S3 END HET F4S 7 HETSYN F4S T-CLUSTER HETNAM F4S FE4-S3 CLUSTER FORMUL F4S Fe4 S3 RESIDUE F50 9 CONECT C 3 O OXT CH3 CONECT OX1 2 OXT HX1 CONECT O 1 C CONECT OXT 2 C OX1 CONECT CH3 4 C HH31 HH32 HH33 CONECT HX1 1 OX1 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET F50 9 HETNAM F50 ETHANEPEROXOIC ACID FORMUL F50 C2 H4 O3 RESIDUE F53 83 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C27 C29 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O8 O26 C31 H27 CONECT C29 4 O8 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET F53 83 HETNAM F53 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1- HETNAM 2 F53 benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfo HETNAM 3 F53 nyl}amino]-2-hydroxypropyl}carbamate FORMUL F53 C30 H42 N2 O8 S1 RESIDUE F55 41 CONECT C14 3 C13 C9 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 CL1 C11 CONECT CL1 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F55 41 HETNAM F55 N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyr HETNAM 2 F55 anosylamine FORMUL F55 C14 H17 Cl1 N2 O7 RESIDUE F58 47 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET F58 47 HETNAM F58 N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosyl HETNAM 2 F58 amine FORMUL F58 C14 H24 N2 O7 RESIDUE F59 51 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 C12 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F59 51 HETNAM F59 N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyrano HETNAM 2 F59 sylamine FORMUL F59 C20 H22 N2 O7 RESIDUE F5B 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 CONECT H5 1 C5 END HET F5B 12 HETNAM F5B 1,2,3,4,5-pentafluorobenzene FORMUL F5B C6 H1 F5 RESIDUE F5H 42 CONECT P 4 O1P O2P O3P O6' CONECT N1 3 C2 C6 C2' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT C1' 4 C2' O5' H1' H1'A CONECT O1P 2 P HO1P CONECT C2' 4 N1 C1' C3' H2' CONECT O2P 1 P CONECT C3' 4 C2' F3' C4' H3' CONECT F3' 1 C3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' C7' H6' CONECT O6' 2 P C6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H1'A 1 C1' xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H3' 1 C3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET F5H 42 HETNAM F5H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio HETNAM 2 F5H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce HETNAM 3 F5H ro-L-altro-heptitol FORMUL F5H C12 H18 F1 N2 O8 P1 RESIDUE F5M 45 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 2 C3 C4 CONECT C3 3 C2 O2 C11 CONECT O3 1 C6 CONECT C4 3 O2 C5 C9 CONECT O4 1 C20 CONECT C5 3 C4 C6 H5 CONECT O5 2 C20 HO5 CONECT C6 3 O3 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 NAB CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 O4 O5 C19 CONECT NAB 3 C17 CAZ CBC CONECT CAZ 3 NAB CBA OBK CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBA CBC HBB CONECT CBC 3 NAB CBB OBJ CONECT OBJ 1 CBC CONECT OBK 1 CAZ CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HBA 1 CBA CONECT HBB 1 CBB END HET F5M 45 HETSYN F5M fluorescein-5-maleimide HETNAM F5M 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3 HETNAM 2 F5M -oxo-3H-xanthen-9-yl)benzoic acid FORMUL F5M C24 H13 N1 O7 RESIDUE F5N 32 CONECT O1 1 C2 CONECT C2 3 O1 C3 N13 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 N6 H5 CONECT N6 3 C5 C7 C11 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N6 C10 N12 CONECT N12 2 C4 C11 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET F5N 32 HETNAM F5N 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide FORMUL F5N C15 H13 N3 O1 RESIDUE F63 27 CONECT O1 2 C4 C8 CONECT N2 2 C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 H7 CONECT C8 3 O1 O9 C12 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C13 4 C10 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 H15 H15A H15B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET F63 27 HETNAM F63 N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine FORMUL F63 C11 H12 N2 O2 RESIDUE F68 44 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C15 C13 CONECT C15 4 C12 H15 H15A H15B CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F68 44 HETNAM F68 N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyr HETNAM 2 F68 anosylamine FORMUL F68 C15 H20 N2 O7 RESIDUE F69 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C7 3 C1 C8 S11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 S11 H10 CONECT S11 2 C7 C10 CONECT C12 4 C6 O13 H12 H12A CONECT O13 2 C12 HO13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO13 1 O13 END HET F69 23 HETNAM F69 (2-thiophen-2-ylphenyl)methanol FORMUL F69 C11 H10 O1 S1 RESIDUE F6A 39 CONECT N 3 C8 C9 HN CONECT O 1 C8 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET F6A 39 HETNAM F6A N-biphenyl-3-yl-2-(trifluoromethyl)benzamide FORMUL F6A C20 H14 F3 N1 O1 RESIDUE F6B 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F21 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 F22 CONECT F21 1 C16 CONECT F22 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 END HET F6B 34 HETNAM F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F6B C14 H12 F2 N2 O3 S1 RESIDUE F6F 32 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 F9 F10 F11 CONECT F9 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT C12 3 C4 N13 O14 CONECT N13 3 C12 C15 H13 CONECT O14 1 C12 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 xxCONECT H19 1 O19 xxCONECT H21 1 O21 END HET F6F 32 HETSYN F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE HETSYN 2 F6F , F6 HETNAM F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN HETNAM 2 F6F PHOSPHATE FORMUL F6F C10 H11 F3 N1 O6 P1 RESIDUE F6H 42 CONECT P 4 O6' OP1 OP2 OP3 CONECT N1 3 C2 C6 C2' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT C1' 4 C2' O5' H1' H1'A CONECT C2' 4 N1 C1' C3' H2' CONECT C3' 4 C2' F3' C4' H3' CONECT F3' 1 C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' C7' H6' CONECT O6' 2 P C6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET F6H 42 HETNAM F6H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio HETNAM 2 F6H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce HETNAM 3 F6H ro-L-allo-heptitol FORMUL F6H C12 H18 F1 N2 O8 P1 RESIDUE F6P 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET F6P 29 HETNAM F6P FRUCTOSE-6-PHOSPHATE FORMUL F6P C6 H13 O9 P1 RESIDUE F6R 29 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C5 HC CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O3P 1 P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 O1 CONECT HA 1 O3 CONECT HB 1 O4 CONECT HC 1 O5 xxCONECT HO1 1 O1P xxCONECT HO2 1 O2P END HET F6R 29 HETNAM F6R FRUCTOSE -6-PHOSPHATE FORMUL F6R C6 H13 O9 P1 RESIDUE F6Y 40 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C21 H4 CONECT O2 2 C1 C5 CONECT C5 4 O2 C6 C18 C19 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 C11 CONECT O3 2 C9 HA CONECT C11 3 C9 C12 H11 CONECT C12 3 C6 C11 O4 CONECT O4 2 C12 C13 CONECT C13 3 O4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O5 C16 CONECT O5 2 C15 H5 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C5 C13 C17 CONECT C19 3 C2 C5 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 H71 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 O3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H5 1 O5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H71 1 O7 END HET F6Y 40 HETNAM F6Y 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE HETNAM 2 F6Y NE]-6-CARBOXYLIC ACID FORMUL F6Y C21 H12 O7 RESIDUE F6Z 40 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C21 C25 CONECT O2 2 C1 C5 CONECT C5 4 O2 C6 C18 C19 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 C11 CONECT O3 2 C9 HA CONECT C11 3 C9 C12 H11 CONECT C12 3 C6 C11 O4 CONECT O4 2 C12 C13 CONECT C13 3 O4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O5 C16 CONECT O5 2 C15 H5 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C5 C13 C17 CONECT C19 3 C2 C5 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C4 C20 H21 CONECT O6 1 C25 CONECT C25 3 C4 O6 O7 CONECT O7 2 C25 H71 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 O3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H5 1 O5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H71 1 O7 END HET F6Z 40 HETNAM F6Z 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE HETNAM 2 F6Z NE]-5-CARBOXYLIC ACID FORMUL F6Z C21 H12 O7 RESIDUE F70 34 CONECT NAB 1 CAC CONECT CAC 2 NAB CAD CONECT CAD 4 CAC OAE H1 H2 CONECT OAE 2 CAD CAF CONECT CAF 3 OAE OAG CAH CONECT OAG 1 CAF CONECT CAH 3 CAF CAK CAI CONECT CAK 3 CAH CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAI 3 CAH CAJ H5 CONECT CAJ 3 CAI CAM H6 CONECT CAM 3 CAL CAJ CAN CONECT CAN 3 CAM OAO CAX CONECT OAO 2 CAN CAP CONECT CAP 3 OAO CAQ CAU CONECT CAQ 3 CAP CAR H7 CONECT CAR 3 CAQ CAS H8 CONECT CAS 3 CAR CAT H9 CONECT CAT 3 CAS CAU H10 CONECT CAU 3 CAP CAT CAV CONECT CAV 3 CAU OAW CAX CONECT OAW 1 CAV CONECT CAX 3 CAN CAV H11 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAJ CONECT H7 1 CAQ CONECT H8 1 CAR CONECT H9 1 CAS CONECT H10 1 CAT CONECT H11 1 CAX END HET F70 34 HETNAM F70 cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL F70 C18 H11 N1 O4 RESIDUE F71 73 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 C3 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C7 CONECT C3 3 O1 C2 C4 CONECT C4 3 C1 C3 H4 CONECT C5 3 S1 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET F71 73 HETNAM F71 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{ HETNAM 2 F71 [5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phe HETNAM 3 F71 nylbutan-2-yl]benzamide FORMUL F71 C29 H33 N3 O6 S2 RESIDUE F72 76 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT C11 4 C15 C18 H11 H11A CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C11 C13 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C11 C20 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 C18 H20 H20A CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET F72 76 HETNAM F72 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexy HETNAM 2 F72 lmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyb HETNAM 3 F72 enzamide FORMUL F72 C31 H35 N3 O5 S2 RESIDUE F77 39 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N13 CONECT C7 3 C6 C8 C10 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C7 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT N13 3 C6 S14 HN13 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 S14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 F23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT F23 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO12 1 O12 CONECT HN13 1 N13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET F77 39 HETSYN F77 3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZ HETSYN 2 F77 OIC ACID HETNAM F77 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBEN HETNAM 2 F77 ZOIC ACID FORMUL F77 C16 H16 F1 N1 O4 S1 RESIDUE F78 78 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C40 H14 H14A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C14 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET F78 78 HETNAM F78 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul HETNAM 2 F78 fonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzami HETNAM 3 F78 de FORMUL F78 C33 H36 N2 O6 S1 RESIDUE F79 45 CONECT C1 3 C2 C6 N16 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT O9 2 C3 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT N16 3 C1 S17 HN16 CONECT S17 4 N16 C18 O19 O20 CONECT C18 3 S17 C21 C25 CONECT O19 1 S17 CONECT O20 1 S17 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C18 C24 H25 CONECT F26 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HO15 1 O15 CONECT HN16 1 N16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET F79 45 HETNAM F79 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL] HETNAM 2 F79 AMINO}BENZOIC ACID FORMUL F79 C17 H19 F1 N2 O5 S1 RESIDUE F7A 40 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 3 C8 C9 HN1 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 O1 C3 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET F7A 40 HETNAM F7A N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide FORMUL F7A C20 H14 F3 N1 O2 RESIDUE F7L 38 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C13 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F12 CONECT F12 1 C11 CONECT C13 4 C2 N14 H13 H13A CONECT N14 3 C13 C15 C18 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N14 C17 H18 H18A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET F7L 38 HETNAM F7L (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan- HETNAM 2 F7L 2-ol FORMUL F7L C14 H20 F1 N1 O2 RESIDUE F83 40 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12A CONECT C2 4 C1 N1 C10 H2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 S1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C2 C9 H101 H102 CONECT S1 4 C6 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C11 HN2 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CL1 1 C14 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET F83 40 HETSYN F83 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3 HETSYN 2 F83 ,4-TETRAHYDROISOQUINOLINE HETNAM F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRA HETNAM 2 F83 HYDROISOQUINOLINE-7-SULFONAMIDE FORMUL F83 C16 H17 Cl1 N2 O3 S1 RESIDUE F85 53 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 C16 C17 C18 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C15 H18 H18A H18B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET F85 53 HETNAM F85 N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosy HETNAM 2 F85 lamine FORMUL F85 C18 H26 N2 O7 RESIDUE F89 61 CONECT C1 3 O1A N2 C1A CONECT O1A 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C3M N4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C1B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C1B H10 CONECT C1B 3 C6A C10 C1A CONECT C1A 3 C1 C4A C1B CONECT C11 4 C9 N12 H111 H112 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 C CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 N H191 H192 CONECT C 3 C16 O N CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN2 1 N2 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET F89 61 HETSYN F89 FOLATE ANALOG 1843U89 HETNAM F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN- HETNAM 2 F89 9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID FORMUL F89 C27 H24 N4 O6 RESIDUE F8A 45 CONECT F27 1 C24 CONECT C24 4 F27 F25 F26 C19 CONECT F25 1 C24 CONECT F26 1 C24 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 4 C18 N9 H17 H17A CONECT N9 3 C17 C8 C1 CONECT C8 3 N9 C16 C7 CONECT C16 4 C8 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C7 H13 H13A CONECT C7 3 C8 C13 C6 CONECT C1 3 N9 C6 C2 CONECT C6 3 C7 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C10 CONECT C10 3 C2 O12 O11 CONECT O12 2 C10 HO12 CONECT O11 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO12 1 O12 END HET F8A 45 HETNAM F8A 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-car HETNAM 2 F8A bazole-8-carboxylic acid FORMUL F8A C21 H18 F3 N1 O2 RESIDUE F8E 32 CONECT BR 1 C10 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 BR C5 C9 CONECT N12 3 C7 C13 HN12 CONECT C13 3 N12 C14 N22 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C19 HN17 CONECT C19 3 C14 N17 N20 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H21 CONECT N22 2 C13 C21 CONECT HN17 1 N17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 END HET F8E 32 HETNAM F8E methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino) HETNAM 2 F8E benzoate FORMUL F8E C14 H11 Br1 N4 O2 RESIDUE F90 21 CONECT C1 3 C2 C7 C12 CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 HN5 CONECT N6 3 C4 HN6 HN6A CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL10 C11 CONECT CL10 1 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 END HET F90 21 HETNAM F90 4-chlorobenzyl carbamimidothioate FORMUL F90 C8 H9 Cl1 N2 S1 RESIDUE F91 32 CONECT C1 3 O2 C6 C13 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 3 C1 O5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C13 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C14 C18 CONECT C13 3 C1 C9 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 END HET F91 32 HETNAM F91 N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-am HETNAM 2 F91 ine FORMUL F91 C14 H14 N2 O2 RESIDUE F94 29 CONECT CAK 3 CAL CAH H1 CONECT CAL 3 CAK OAS CAM CONECT OAS 2 CAL H2 CONECT CAM 3 CAL CAI H3 CONECT CAI 3 CAM CAJ H4 CONECT CAJ 3 CAI CAH H5 CONECT CAH 3 CAK CAJ CAF CONECT CAF 3 CAH OAA CAE CONECT OAA 2 CAF CAB CONECT CAB 3 OAA CAN CAC CONECT CAN 3 CAB CAO H6 CONECT CAO 3 CAN OAR CAP CONECT OAR 2 CAO H7 CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAP CAC H9 CONECT CAC 3 CAB CAQ CAD CONECT CAD 3 CAC OAG CAE CONECT OAG 1 CAD CONECT CAE 3 CAF CAD H10 CONECT H1 1 CAK CONECT H2 1 OAS CONECT H3 1 CAM CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAN CONECT H7 1 OAR CONECT H8 1 CAP CONECT H9 1 CAQ CONECT H10 1 CAE END HET F94 29 HETSYN F94 7,3-dihydroxyflavone HETNAM F94 7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one FORMUL F94 C15 H10 O4 RESIDUE F98 24 CONECT C1 3 N1 O1 C11 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT C2 4 N1 C3 H2 H2A CONECT O2 2 N1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 PA1 H4 H4A CONECT C11 4 C1 H11 H11A H11B CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 HOP1 CONECT OP2 1 PA1 CONECT OP3 2 PA1 HOP3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET F98 24 HETNAM F98 3-[ethanoyl(hydroxy)amino]propylphosphonic acid FORMUL F98 C5 H12 N1 O5 P1 RESIDUE F9A 40 CONECT O 1 C8 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 3 C8 C9 HN1 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT N2 3 C15 C16 C17 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 O N1 C3 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 N2 C11 H15 H15A CONECT C16 4 N2 H16 H16A H16B CONECT C17 4 N2 H17 H17A H17B CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET F9A 40 HETNAM F9A N-{3-[(dimethylamino)methyl]phenyl}-2-(trifluoromethyl) HETNAM 2 F9A benzamide FORMUL F9A C17 H17 F3 N2 O1 RESIDUE F9F 33 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 F9F F10 F11 CONECT F9F 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT S12 4 C4 N13 O21 O22 CONECT N13 3 S12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 P17 CONECT P17 4 O16 O18 O19 O20 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H20 CONECT O21 1 S12 CONECT O22 1 S12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 xxCONECT H18 1 O18 xxCONECT H20 1 O20 END HET F9F 33 HETSYN F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLP HETSYN 2 F9F HOSPHATE, F9 HETNAM F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DI HETNAM 2 F9F HYDROGEN PHOSPHATE FORMUL F9F C9 H11 F3 N1 O7 P1 S1 RESIDUE F9J 50 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 N3 CONECT N1 3 C4 N2 H1 CONECT N2 2 C2 N1 CONECT N3 3 C4 C5 HA CONECT C5 3 N3 N4 N5 CONECT N4 2 C5 C6 CONECT C6 3 N4 C7 N8 CONECT C7 3 C6 C8 F2 CONECT C8 3 C7 N5 O1 CONECT N5 2 C5 C8 CONECT O1 2 C8 C9 CONECT C9 4 O1 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 N6 N7 CONECT N6 2 C11 C12 CONECT C12 3 N6 C13 H12 CONECT C13 3 C12 C14 F1 CONECT C14 3 C13 N7 H14 CONECT N7 2 C11 C14 CONECT F1 1 C13 CONECT F2 1 C7 CONECT N8 3 C6 C15 C18 CONECT C15 4 N8 C16 H151 H152 CONECT C16 4 C15 O2 H161 H162 CONECT O2 2 C16 C17 CONECT C17 4 O2 C18 H171 H172 CONECT C18 4 N8 C17 H181 H182 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H1 1 N1 CONECT HA 1 N3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET F9J 50 HETNAM F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5 HETNAM 2 F9J -METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE FORMUL F9J C18 H20 F2 N8 O2 RESIDUE F9K 112 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C4 N9 H81C H82C CONECT N9 3 C8 C10 C11 CONECT C10 4 C3 N9 H101 H102 CONECT C11 3 N9 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT C14 4 O13 C15 C18 H14 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 C45 CONECT C17 4 N16 C18 C19 H17 CONECT C18 4 C14 C17 H181 H182 CONECT C19 3 C17 N20 O61 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C23 C26 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C21 C22 H231 H232 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 H251 H252 CONECT C26 3 C21 N27 O60 CONECT N27 3 C26 S28 H27 CONECT S28 4 N27 C29 O58 O59 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 N36 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 F35 CONECT C34 3 C29 C33 H34 CONECT F35 1 C33 CONECT N36 3 C30 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 N47 H44 CONECT C45 3 N16 C44 O46 CONECT O46 1 C45 CONECT N47 3 C44 C48 H47 CONECT C48 3 N47 O49 C50 CONECT O49 1 C48 CONECT C50 4 C48 C51 C55 H50 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 N54 H531 H532 CONECT N54 3 C53 C55 C57 CONECT C55 3 C50 N54 O56 CONECT O56 1 C55 CONECT C57 4 N54 H571 H572 H573 CONECT O58 1 S28 CONECT O59 1 S28 CONECT O60 1 C26 CONECT O61 1 C19 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 N27 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H36 1 N36 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H47 1 N47 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 END HET F9K 112 HETNAM F9K (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERID HETNAM 2 F9K INE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINY HETNAM 3 F9K L-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADE HETNAM 4 F9K CAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETR HETNAM 5 F9K AAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL HETNAM 6 F9K 4-FLUOROISOINDOLINE FORMUL F9K C42 H51 F2 N7 O9 S1 RESIDUE FA 51 CONECT C2 3 N1 NA2 N3 CONECT C4 3 C4A N3 O4 CONECT C4A 3 C4 C8A N5 CONECT C6 3 C7 C9 N5 CONECT C7 3 C6 N8 H7 CONECT C8A 3 C4A N1 N8 CONECT C9 4 C6 N10 H91 H92 CONECT C14 3 C13 C15 N10 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 C CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C 3 C11 NP1 O CONECT CA1 4 CT1 CB1 NP1 HA1 CONECT CT1 3 CA1 O21 O11 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 OE2 CONECT N1 3 C2 C8A HN1 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT O4 1 C4 CONECT N5 2 C4A C6 CONECT N8 2 C7 C8A CONECT N10 3 C9 C14 H10 CONECT NP1 3 C CA1 HNP CONECT O 1 C CONECT O21 2 CT1 H21 CONECT O11 1 CT1 CONECT OE1 2 CD1 HOE1 CONECT OE2 1 CD1 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN1 1 N1 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H10 1 N10 CONECT HNP 1 NP1 CONECT H21 1 O21 CONECT HOE1 1 OE1 END HET FA 51 HETNAM FA FOLIC ACID FORMUL FA C19 H19 N7 O6 RESIDUE FA1 22 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H30 1 O30 END HET FA1 22 HETNAM FA1 2,3 -ANHYDRO-QUINIC ACID FORMUL FA1 C7 H10 O5 RESIDUE FA2 33 CONECT P 4 OP1 OP2 O3' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O3' 2 P C3' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6A H6B CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' O2' H2' CONECT C4' 4 O4' C3' H4'1 H4'2 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 O3' C2' C4' H3' CONECT O2' 2 C2' HO2' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT H6A 1 N6 CONECT H6B 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO2' 1 O2' xxCONECT HOP3 1 OP3 END HET FA2 33 HETNAM FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL HETNAM 2 FA2 DIHYDROGEN PHOSPHATE FORMUL FA2 C9 H12 N5 O6 P1 RESIDUE FA3 22 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT F1 1 C5 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 3 F1 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H30 1 O30 END HET FA3 22 HETNAM FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID FORMUL FA3 C7 H9 F1 O5 RESIDUE FA4 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O19 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C20 C21 H18 CONECT O19 1 C16 CONECT C20 4 C18 C23 H201 H202 CONECT C21 3 C18 N22 O33 CONECT N22 3 C21 O32 H22 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 H261 H262 CONECT C27 4 C4 N28 H271 H272 CONECT N28 3 C27 C29 H28 CONECT C29 3 N28 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 2 C29 H31 CONECT O32 2 N22 H32 CONECT O33 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 N28 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H31 1 N31 CONECT H32 1 O32 END HET FA4 75 HETSYN FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL) HETSYN 2 FA4 NONYL)BENZYL)GUANIDINE, GUANIDINOMETHYLBENZIL D-LYSINE HETSYN 3 FA4 HYDROXAMATE HETNAM FA4 SM-25453 FORMUL FA4 C24 H42 N6 O3 RESIDUE FA5 57 CONECT C 3 O CA OP3 CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET FA5 57 HETNAM FA5 ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE] FORMUL FA5 C19 H23 N6 O8 P1 RESIDUE FA6 25 CONECT O2 1 C7 CONECT C7 3 O2 O1 C1 CONECT O1 2 C7 H1 CONECT C1 4 C7 O3 C2 C6 CONECT O3 2 C1 H3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N1 C4 CONECT N1 2 C3 O6 CONECT O6 2 N1 H6 CONECT C4 4 C3 O4 C5 H4C CONECT O4 2 C4 H4 CONECT C5 4 C4 O5 C6 H5C CONECT O5 2 C5 H5 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 O6 CONECT H4C 1 C4 CONECT H4 1 O4 CONECT H5C 1 C5 CONECT H5 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET FA6 25 HETNAM FA6 3-HYDROXYIMINO QUINIC ACID FORMUL FA6 C7 H11 N1 O6 RESIDUE FA7 25 CONECT C1 3 O C2 OXT CONECT O 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT OXT 2 C1 HXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HXT 1 OXT END HET FA7 25 HETNAM FA7 (2Z,4E)-7-methylocta-2,4-dienoic acid FORMUL FA7 C9 H14 O2 RESIDUE FA8 88 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HA CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HB CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 4 C4 N5 C10 H4X CONECT N5 3 C4X C5X H5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HC CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HD CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HE CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 PA P CONECT O2P 2 P HOP2 xxCONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT HA 1 O3B CONECT H2B 1 C2B CONECT HB 1 O2B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H3 1 N3 CONECT H4X 1 C4X CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H3' 1 C3' CONECT HD 1 O3' CONECT H4' 1 C4' CONECT HE 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET FA8 88 HETNAM FA8 [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYD HETNAM 2 FA8 ROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYD HETNAM 3 FA8 ROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3 HETNAM 4 FA8 ,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE FORMUL FA8 C27 H35 N9 O15 P2 RESIDUE FA9 106 CONECT O4 1 C4 CONECT O2 1 C2 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H1 CONECT C2 3 O2 N3 N1 CONECT N1 3 C2 C10 H2 CONECT C10 4 N1 C4A N10 H3 CONECT C4A 4 C4 C10 C3B N5 CONECT C3B 4 C4A CB1 C2B H4 CONECT CB1 3 C3B CB2 CB6 CONECT CB2 3 CB1 CB3 H5 CONECT CB3 3 CB2 CB4 H6 CONECT CB4 3 CB3 CB5 H7 CONECT CB5 3 CB4 CB6 H8 CONECT CB6 3 CB1 CB5 H9 CONECT C2B 4 C3B C1B H10 H11 CONECT C1B 3 C2B O1B N5 CONECT O1B 1 C1B CONECT N5 3 C4A C1B C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H12 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H13 H14 H15 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H16 H17 H18 CONECT C9 3 C8 C9A H19 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H20 H21 CONECT C2' 4 C1' O2' C3' H22 CONECT O2' 2 C2' H23 CONECT C3' 4 C2' O3' C4' H24 CONECT O3' 2 C3' H25 CONECT C4' 4 C3' O4' C5' H26 CONECT O4' 2 C4' H27 CONECT C5' 4 C4' O5' H28 H29 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H30 CONECT O3P 2 P PA CONECT PA 4 O3P O1A O2A OA5 CONECT O1A 1 PA CONECT O2A 2 PA H31 CONECT OA5 2 PA CA5 CONECT CA5 4 OA5 CA4 H32 H33 CONECT CA4 4 CA5 OA4 CA3 H34 CONECT OA4 2 CA4 CA1 CONECT CA3 4 CA4 OA3 CA2 H35 CONECT OA3 2 CA3 H36 CONECT CA2 4 CA3 OA2 CA1 H37 CONECT OA2 2 CA2 H38 CONECT CA1 4 OA4 CA2 N9A H39 CONECT N9A 3 CA1 C8A C4C CONECT C8A 3 N9A N7A H40 CONECT N7A 2 C8A C5C CONECT C5C 3 N7A C4C C6A CONECT C4C 3 N9A C5C N3A CONECT N3A 2 C4C C2A CONECT C2A 3 N3A N1A H41 CONECT N1A 2 C2A C6A CONECT C6A 3 C5C N1A N6A CONECT N6A 3 C6A H42 H43 CONECT H1 1 N3 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C3B CONECT H5 1 CB2 CONECT H6 1 CB3 CONECT H7 1 CB4 CONECT H8 1 CB5 CONECT H9 1 CB6 CONECT H10 1 C2B CONECT H11 1 C2B CONECT H12 1 C6 CONECT H13 1 C7M CONECT H14 1 C7M CONECT H15 1 C7M CONECT H16 1 C8M CONECT H17 1 C8M CONECT H18 1 C8M CONECT H19 1 C9 CONECT H20 1 C1' CONECT H21 1 C1' CONECT H22 1 C2' CONECT H23 1 O2' CONECT H24 1 C3' CONECT H25 1 O3' CONECT H26 1 C4' CONECT H27 1 O4' CONECT H28 1 C5' CONECT H29 1 C5' xxCONECT H31 1 O2A CONECT H32 1 CA5 CONECT H33 1 CA5 CONECT H34 1 CA4 CONECT H35 1 CA3 CONECT H36 1 OA3 CONECT H37 1 CA2 CONECT H38 1 OA2 CONECT H39 1 CA1 CONECT H40 1 C8A CONECT H41 1 C2A CONECT H42 1 N6A CONECT H43 1 N6A xxCONECT H30 1 O2P END HET FA9 106 HETNAM FA9 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FA9 etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-1 HETNAM 3 FA9 0,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahy HETNAM 4 FA9 dro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-t HETNAM 5 FA9 rihydroxypentyl dihydrogen diphosphate FORMUL FA9 C36 H43 N9 O16 P2 RESIDUE FAA 100 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C7P CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 PA P CONECT C7P 4 N5 C1P H7P1 H7P2 CONECT C1P 3 C7P C2P C6P CONECT C2P 3 C1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P O4P C5P CONECT O4P 2 C4P HOP4 CONECT C5P 3 C4P C6P H5P CONECT C6P 3 C1P C5P H6P xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT HOP4 1 O4P CONECT H5P 1 C5P CONECT H6P 1 C6P END HET FAA 100 HETNAM FAA N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAA C34 H39 N9 O16 P2 RESIDUE FAB 97 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C2' CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2D H1'1 H1'2 CONECT C2D 4 C1' O2' C3D H2' CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3' CONECT C4D 4 C3D O4' C5D H4' CONECT O4' 2 C4D HO4' CONECT C5D 4 C4D O5' H5'1 H5'2 CONECT O5' 2 C5D P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 PA P CONECT C2' 3 N5 O3' C3' CONECT O3' 1 C2' CONECT C3' 4 C2' C4' C5' H3' CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT C5' 4 C3' H51X H52X H5'3 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H4' 1 C4D CONECT HO4' 1 O4' CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H51X 1 C5' CONECT H52X 1 C5' CONECT H5'3 1 C5' END HET FAB 97 HETNAM FAB FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE FORMUL FAB C31 H39 N9 O16 P2 RESIDUE FAC 13 CONECT C 4 O1 O2 C1 C2 CONECT O1 2 C H1 CONECT O2 2 C H2 CONECT C1 4 C F1 F2 F3 CONECT C2 4 C F4 F5 F6 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT F4 1 C2 CONECT F5 1 C2 CONECT F6 1 C2 CONECT H1 1 O1 CONECT H2 1 O2 END HET FAC 13 HETSYN FAC HEXAFLUOROACETONE HYDRATE HETNAM FAC 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL FORMUL FAC C3 H2 F6 O2 RESIDUE FAD 86 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 PA P xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET FAD 86 HETNAM FAD FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAD C27 H33 N9 O15 P2 RESIDUE FAE 87 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 3 C8A C5A H7A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3P 2 PA P CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O1P O2P CONECT O1P 1 P CONECT O2P 2 P HOP2 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H7A 1 N7A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET FAE 87 HETNAM FAE FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE FORMUL FAE C27 H34 N9 O15 P2 1+ RESIDUE FAF 46 CONECT CX 3 OX CAX NL CONECT OX 1 CX CONECT CAX 4 CX HAX1 HAX2 HAX3 CONECT NL 3 CX CAL HL CONECT CAL 4 NL CBL C HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CDL CDM HGL CONECT CDL 4 CGL HDL1 HDL2 HDL3 CONECT CDM 4 CGL HDM1 HDM2 HDM3 CONECT C 3 CAL O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CW 3 CA OW HW CONECT OW 1 CW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HDL1 1 CDL CONECT HDL2 1 CDL CONECT HDL3 1 CDL CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT HDM3 1 CDM CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HW 1 CW END HET FAF 46 HETNAM FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENY HETNAM 2 FAF L-ETHYL)-AMIDE FORMUL FAF C17 H24 N2 O3 RESIDUE FAG 76 CONECT C3A 3 C3 C4A CBA CONECT C3 4 C3A C2A H31 H32 CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C1 3 C2A O1 CBA CONECT O1 1 C1 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 C8A CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8A 4 N7 C9 O7 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C9 C9B C6A H9A CONECT C9B 3 C9A C5M CAA CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 O6A H6A CONECT O6A 2 C6A C5M CONECT C5M 3 C9B O6A C5B CONECT C5B 3 C5M C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C4A 3 C3A C4B CAA CONECT CAA 3 C9B C4A O10 CONECT O10 2 CAA C11 CONECT C11 3 O10 O11 CBA CONECT O11 1 C11 CONECT CBA 3 C3A C1 C11 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT O3P 2 P HOP3 xxCONECT HOP3 1 O3P END HET FAG 76 HETNAM FAG [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]- HETNAM 2 FAG FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIB HETNAM 3 FAG OFURANOSE]-5-MONOPHOSPHATE GROUP FORMUL FAG C27 H28 N5 O15 P1 RESIDUE FAH 8 CONECT C 3 O CH3 OXT CONECT F 1 CH3 CONECT O 1 C CONECT CH3 4 C F HH3 HH3A CONECT OXT 2 C HOXT CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HOXT 1 OXT END HET FAH 8 HETNAM FAH fluoroacetic acid FORMUL FAH C2 H3 F1 O2 RESIDUE FAI 39 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O3 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O3 2 P C4 CONECT C4 4 O3 C H41 H42 CONECT C 4 C4 O C3 H CONECT O 2 C C1 CONECT C3 4 C O3' C2 H3 CONECT O3' 2 C3 HO3' CONECT C2 4 C3 O2' C1 H2 CONECT O2' 2 C2 HO2' CONECT C1 4 O C2 N H1 CONECT N 3 C1 C5 C7A CONECT C5 3 N N1 H5 CONECT N1 2 C5 C3A CONECT C3A 3 N1 C6 C7A CONECT C6 3 C3A O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 HN21 HN22 CONECT C7A 3 N C3A N3 CONECT N3 3 C7A C8 HN3 CONECT C8 3 N3 O6 H8 CONECT O6 1 C8 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 C CONECT H3 1 C3 CONECT HO3' 1 O3' CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 END HET FAI 39 HETNAM FAI 5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)- HETNAM 2 FAI 1H-imidazole-4-carboxamide FORMUL FAI C10 H15 N4 O9 P1 RESIDUE FAJ 106 CONECT O1 1 C1 CONECT O2 1 C2 CONECT C1 3 O1 N1 C4 CONECT N1 3 C1 C2 H1 CONECT C2 3 O2 N1 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N4 CONECT C4 4 C1 C3 C5 N3 CONECT C5 4 C4 C6 C12 H4 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C9 C11 H8 CONECT C11 3 C6 C10 H9 CONECT C12 4 C5 C13 H10 H11 CONECT C13 4 C12 O3 N3 H12 CONECT O3 2 C13 H13 CONECT N3 3 C4 C13 C14 CONECT C14 3 N3 C15 C21 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 C18 CONECT C17 4 C16 H15 H16 H17 CONECT C18 3 C16 C19 C20 CONECT C19 4 C18 H18 H19 H20 CONECT C20 3 C18 C21 H21 CONECT C21 3 C14 C20 N4 CONECT N4 3 C3 C21 C22 CONECT C22 4 N4 C23 H22 H23 CONECT C23 4 C22 O4 C24 H24 CONECT O4 2 C23 H25 CONECT C24 4 C23 O5 C25 H26 CONECT O5 2 C24 H27 CONECT C25 4 C24 O6 C26 H28 CONECT O6 2 C25 H29 CONECT C26 4 C25 O7 H30 H31 CONECT O7 2 C26 P1 CONECT P1 4 O7 O8 O9 O10 CONECT O8 1 P1 CONECT O9 2 P1 H32 CONECT O10 2 P1 P2 CONECT P2 4 O10 O11 O12 O13 CONECT O11 2 P2 H33 CONECT O12 1 P2 CONECT O13 2 P2 C27 CONECT C27 4 O13 C28 H34 H35 CONECT C28 4 C27 O14 C29 H36 CONECT O14 2 C28 C31 CONECT C29 4 C28 O15 C30 H37 CONECT O15 2 C29 H38 CONECT C30 4 C29 O16 C31 H39 CONECT O16 2 C30 H40 CONECT C31 4 O14 C30 N5 H41 CONECT N5 3 C31 C32 C34 CONECT C32 3 N5 N6 H42 CONECT N6 2 C32 C33 CONECT C33 3 N6 C34 C36 CONECT C34 3 N5 C33 N7 CONECT N7 2 C34 C35 CONECT C35 3 N7 N8 H43 CONECT N8 2 C35 C36 CONECT C36 3 C33 N8 N9 CONECT N9 3 C36 H44 H45 CONECT H1 1 N1 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 O3 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 O4 CONECT H26 1 C24 CONECT H27 1 O5 CONECT H28 1 C25 CONECT H29 1 O6 CONECT H30 1 C26 CONECT H31 1 C26 xxCONECT H32 1 O9 xxCONECT H33 1 O11 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 O15 CONECT H39 1 C30 CONECT H40 1 O16 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C35 CONECT H44 1 N9 CONECT H45 1 N9 END HET FAJ 106 HETSYN FAJ FAD-PCPA Adduct HETNAM FAJ FAD-trans-2-Phenylcyclopropylamine Adduct FORMUL FAJ C36 H43 N9 O16 P2 RESIDUE FAL 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 H3 CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL29 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 CL30 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT CL29 1 C9 CONECT CL30 1 C12 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET FAL 53 HETNAM FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL HETNAM 2 FAL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAL C21 H23 Cl2 N5 O2 RESIDUE FAM 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P F1 C2 H1 CONECT F1 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN21 HN22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET FAM 90 HETNAM FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLE HETNAM 2 FAM X FORMUL FAM C23 H38 F1 N8 O17 P3 RESIDUE FAN 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 H7 CONECT N1 3 C3 C7 HN1 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET FAN 16 HETNAM FAN FORMANILIDE FORMUL FAN C7 H7 N1 O1 RESIDUE FAO 90 CONECT PA 4 O1A O2A O5A' O3P CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5A' 2 PA C5A' CONECT C5A' 4O5A' C4A' HC1' HC2' CONECT C4A' 4C5A' O4A' C3A' HC' CONECT O4A' 2C4A' C1A' CONECT C3A' 4C4A' O3A' C2A' HCA CONECT O3A' 2C3A' HO' CONECT C2A' 4C3A' O2A' C1A' HCC CONECT O2A' 2C2A' HOA CONECT C1A' 4O4A' C2A' N9A HCB CONECT N9A 3C1A' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HA CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4N CONECT O4 1 C4 CONECT C4N 4 C4 N5 C10 H4N CONECT N5 3 C4N C5N H5 CONECT C5N 3 N5 C6 C9N CONECT C6 3 C5N C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9N H9 CONECT C9N 3 C5N C9 N10 CONECT N10 3 C9N C10 C1' CONECT C10 4 N1 C4N N10 H10 CONECT C1' 4 N10 C2' H11' H12' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HC CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HD CONECT C5' 4 C4' O5' H51' H52' CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 PA P xxCONECT H2A 1 O2A CONECT HC1' 1C5A' CONECT HC2' 1C5A' CONECT HC' 1C4A' CONECT HCA 1C3A' CONECT HCB 1C1A' CONECT HO' 1O3A' CONECT HCC 1C2A' CONECT HOA 1O2A' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT HA 1 C2A CONECT H1 1 N1 CONECT H10 1 C10 CONECT H3 1 N3 CONECT H4N 1 C4N CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H11' 1 C1' CONECT H12' 1 C1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H4' 1 C4' CONECT HD 1 O4' CONECT H51' 1 C5' CONECT H52' 1 C5' xxCONECT H1P 1 O1P END HET FAO 90 HETNAM FAO [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FAO etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS,10aR)-7,8 HETNAM 3 FAO -dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pte HETNAM 4 FAO ridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diph HETNAM 5 FAO osphate FORMUL FAO C27 H37 N9 O15 P2 RESIDUE FAP 53 CONECT C22 3 C17 C21 H22 CONECT C1 3 N2 N6 H1L CONECT C5 3 C4 N6 N16 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C17 3 C22 C18 N16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 H7 CONECT N16 3 C5 C17 H16 CONECT C21 3 C22 C20 H21 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 F14 CONECT C8 3 N7 C9 C13 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 F15 CONECT F14 1 C9 CONECT F15 1 C13 CONECT C25 4 C24 C26 O30 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 H281 H282 H283 CONECT C29 4 N27 H291 H292 H293 CONECT O30 2 C25 H30 CONECT H22 1 C22 CONECT H1L 1 C1 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H7 1 N7 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 O30 END HET FAP 53 HETNAM FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL HETNAM 2 FAP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAP C21 H23 F2 N5 O2 RESIDUE FAQ 99 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 S1P C2B O57 CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 C1B C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B C3B H2B H2BA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B C6B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT O57 1 C1B CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 3 C4B C8B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C3B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3D HO7A CONECT C7B 3 C6B C8B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3D CONECT C8B 3 C5B C7B H8B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H1D 1 C1D CONECT H2A 1 C2A xxCONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P xxCONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P xxCONECT HO7A 1 O7A CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT HN8P 1 N8P xxCONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET FAQ 99 HETNAM FAQ Phenylacetyl coenzyme A FORMUL FAQ C29 H42 N7 O17 P3 S1 RESIDUE FAR 41 CONECT C1 4 C2 H11 H12A H13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C4 4 C3 H41 H42 H43 CONECT C10 4 C8 H101 H102 H103 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET FAR 41 HETNAM FAR FARNESYL FORMUL FAR C15 H26 RESIDUE FAS 86 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3 2 PA P xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET FAS 86 HETNAM FAS ARABINO-FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAS C27 H33 N9 O15 P2 RESIDUE FAT 50 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HE2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HE2 1 OE2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET FAT 50 HETNAM FAT 1-HEXYLDECANOIC ACID FORMUL FAT C16 H32 O2 RESIDUE FAV 38 CONECT C1 3 C2 C6 H1 CONECT N1 3 C12 C13 C19 CONECT O1 2 C4 C7 CONECT S1 2 C9 C11 CONECT C2 3 C1 C3 H2 CONECT O2 1 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H4 CONECT C7 4 O1 C8 H13 H14 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C5 C8 CONECT C10 3 C8 C11 H5 CONECT C11 3 S1 C10 C12 CONECT C12 3 N1 O2 C11 CONECT C13 3 N1 C14 C18 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 CL1 CONECT C19 4 N1 H10 H11 H12 CONECT CL1 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C7 CONECT H14 1 C7 END HET FAV 38 HETNAM FAV N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2- HETNAM 2 FAV carboxamide FORMUL FAV C19 H14 Cl1 N1 O2 S1 RESIDUE FAX 41 CONECT OP3 1 P CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT N9 3 C4 C1' HN9 CONECT C1' 4 N9 C2' C6' H1 CONECT C2' 4 C1' C3' H2A H2B CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' C6' H4 CONECT C5' 4 C4' O5' H5 H5A CONECT O5' 2 P C5' CONECT C6' 4 C1' C4' H6 H6A CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H1 1 C1' CONECT H2A 1 C2' CONECT H2B 1 C2' CONECT H3 1 C3' CONECT HO3 1 O3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H5A 1 C5' CONECT H6 1 C6' CONECT H6A 1 C6' xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 END HET FAX 41 HETNAM FAX [(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]a HETNAM 2 FAX mino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate FORMUL FAX C11 H18 N5 O6 P1 RESIDUE FAY 85 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 2 C4X C5X CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT O8 1 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O1A O2A O3P O5B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4X CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 3 C4 N5 C10 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 3 C8 O8 H8M CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M xxCONECT HO2A 1 O2A xxCONECT HO2P 1 O2P END HET FAY 85 HETSYN FAY 8-FORMYL-FLAVIN-ADENINE DINUCLEOTIDE HETNAM FAY [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FAY etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(8-formyl-7-met HETNAM 3 FAY hyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2, HETNAM 4 FAY 3,4-trihydroxypentyl dihydrogen diphosphate FORMUL FAY C27 H31 N9 O16 P2 RESIDUE FAZ 48 CONECT C1 3 C2 N2 C6 CONECT N1 3 C13 C14 C22 CONECT O1 2 C5 C10 CONECT S1 2 C7 C11 CONECT C2 3 C1 C3 H1 CONECT N2 3 C1 C20 H2 CONECT O2 1 C13 CONECT C3 3 C2 C4 H3 CONECT O3 1 C20 CONECT C4 3 C3 C5 C7 CONECT C5 3 O1 C4 C6 CONECT C6 3 C1 C5 H4 CONECT C7 3 S1 C4 C8 CONECT C8 3 C7 C9 C12 CONECT C9 4 C8 C10 H5 H6 CONECT C10 4 O1 C9 H7 H8 CONECT C11 3 S1 C12 C13 CONECT C12 3 C8 C11 H9 CONECT C13 3 N1 O2 C11 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C14 C18 CL1 CONECT C20 3 N2 O3 C21 CONECT C21 4 C20 H14 H15 H16 CONECT C22 4 N1 H17 H18 H19 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT CL1 1 C19 END HET FAZ 48 HETNAM FAZ 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydro HETNAM 2 FAZ thieno[3,2-d][1]benzoxepine-2-carboxamide FORMUL FAZ C22 H19 Cl1 N2 O3 S1 RESIDUE FB 41 CONECT O12 1 C12 CONECT C12 3 O12 C5A H12 CONECT C5A 3 C12 C5 H5A CONECT C5 3 C5A C6 C4 CONECT C6 4 C5 O6 N10 C7 CONECT O6 2 C6 HO6 CONECT N10 3 C6 C9 H10 CONECT C9 3 N10 O9 C1 CONECT O9 1 C9 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C1 CONECT C1 4 C9 O2 N8 C1A CONECT N8 3 C1 C7 HN8 CONECT C7 3 C6 N8 O7 CONECT O7 1 C7 CONECT C1A 4 C1 O1A C2A H1A CONECT O1A 2 C1A H1O CONECT C2A 4 C1A C2B O2A C3A CONECT C2B 4 C2A HB1 HB2 HB3 CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A HA1 HA2 CONECT O3A 2 C3A H3O CONECT H12 1 C12 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT H10 1 N10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN8 1 N8 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT H2O 1 O2A CONECT HA1 1 C3A CONECT HA2 1 C3A CONECT H3O 1 O3A END HET FB 41 HETNAM FB 5A-FORMYLBICYCLOMYCIN FORMUL FB C13 H18 N2 O8 RESIDUE FB0 102 CONECT P 4 O1P O2P O3P O5' CONECT PA 4 O1A O2A O3P O5'A CONECT N1 3 C2 C10 HN1 CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C2A 3 N1A N3A HC2 CONECT O2A 2 PA H48 CONECT N3 3 C2 C4 HN3 CONECT N3A 2 C2A C4AA CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4AA 3 N3A C5AA N9A CONECT N5 3 C5A HN5 HN5A CONECT C5AA 3C4AA C6A N7A CONECT C6 4 C7 C5A H6 H6A CONECT C6A 3 N1A C5AA N6A CONECT N6A 3 C6A HAN6 HANA CONECT C7 4 C6 C8 C7M H7 CONECT N7A 2C5AA C8A CONECT C8 4 C7 C9 C8M H8 CONECT C8A 3 N7A N9A HC8 CONECT C9 4 C8 C9A H9 H9A CONECT N9A 3C4AA C8A C1'A CONECT C1' 4 N10 C2' H1' H1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C10 4 N1 N10 H10 H10A CONECT N10 3 C1' C10 C9A CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2'A 4C1'A O2'A C3'A HC2' CONECT O2'A 2C2'A HO2A CONECT O2P 2 P H49 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3'A 4C2'A O3'A C4'A HC3' CONECT O3'A 2C3'A HO3A CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4'A 4C3'A O4'A C5'A HC4' CONECT O4'A 2C1'A C4'A CONECT C4A 4 C4 H4A H4AA H4AB CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5'A 4C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5A 4 N5 C6 H5A H5AA CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 4 C9 N10 H9AA H9AB CONECT HN1 1 N1 CONECT HC2 1 C2A CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HC8 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HC1' 1C1'A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HC2' 1C2'A CONECT HO2A 1O2'A CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC3' 1C3'A CONECT HO3A 1O3'A CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT HC4' 1C4'A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HC5' 1C5'A CONECT HC5A 1C5'A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT H9AA 1 C9A CONECT H9AB 1 C9A xxCONECT H48 1 O2A xxCONECT H49 1 O2P END HET FB0 102 HETNAM FB0 (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)- HETNAM 2 FB0 6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl HETNAM 3 FB0 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy HETNAM 4 FB0 tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non HETNAM 5 FB0 -preferred name) FORMUL FB0 C27 H49 N9 O15 P2 RESIDUE FB1 17 CONECT C4 3 C3 C5 H4 CONECT CL1 1 C6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 S CONECT C6 3 CL1 C1 C5 CONECT C5 3 C4 C6 H5 CONECT S 4 C1 N O1 O2 CONECT N 3 S H1N H2N CONECT O1 1 S CONECT O2 1 S CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1N 1 N CONECT H2N 1 N END HET FB1 17 HETNAM FB1 2-CHLOROBENZENESULFONAMIDE FORMUL FB1 C6 H6 Cl1 N1 O2 S1 RESIDUE FB2 17 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT S07 4 C04 O09 O08 NP0 CONECT O09 1 S07 CONECT O08 1 S07 CONECT NP0 3 S07 HP01 HP02 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H06 1 C06 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HP01 1 NP0 CONECT HP02 1 NP0 END HET FB2 17 HETNAM FB2 benzenesulfonamide FORMUL FB2 C6 H7 N1 O2 S1 RESIDUE FB4 26 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O17 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL14 1 C4 CONECT CL15 1 C11 CONECT N16 3 C9 HN16 HN1A CONECT O17 2 C2 HO17 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HO17 1 O17 END HET FB4 26 HETNAM FB4 2-(2-amino-4-chlorophenoxy)-5-chlorophenol FORMUL FB4 C12 H9 Cl2 N1 O2 RESIDUE FB5 29 CONECT B1 3 O1 O2 C5 CONECT F1 1 C7 CONECT N1 3 C3 HN1 HN1A CONECT O1 2 B1 HO1 CONECT C2 3 C3 O3 O4 CONECT F2 1 C7 CONECT O2 2 B1 HO2 CONECT C3 4 N1 C2 C6 C7 CONECT O3 2 C2 HO3 CONECT C4 4 C5 C8 H4 H4A CONECT O4 1 C2 CONECT C5 4 B1 C4 H5 H5A CONECT C6 4 C3 C8 H6 H6A CONECT C7 4 F1 F2 C3 H7 CONECT C8 4 C4 C6 H8 H8A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET FB5 29 HETNAM FB5 2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine FORMUL FB5 C7 H14 B1 F2 N1 O4 RESIDUE FB6 29 CONECT B1 3 O2 O3 C4 CONECT C1 3 O1 C2 O4 CONECT N1 3 C2 HN1 HN1A CONECT O1 1 C1 CONECT C2 4 C1 N1 C5 C6 CONECT O2 2 B1 HO2 CONECT C3 4 C4 C7 H3 H3A CONECT O3 2 B1 HO3 CONECT C4 4 B1 C3 H4 H4A CONECT O4 2 C1 HO4 CONECT C5 4 C2 C7 H5 H15 CONECT C6 4 C2 H6 H6A H6B CONECT C7 4 C3 C5 H7 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H15 1 C5 CONECT H16 1 C7 END HET FB6 29 HETNAM FB6 6-(dihydroxyboranyl)-2-methyl-L-norleucine FORMUL FB6 C7 H16 B1 N1 O4 RESIDUE FBA 18 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 N H1 H2A CONECT N 4 C HN1 HN2 HN3 CONECT F 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET FBA 18 HETNAM FBA 4-FLUOROBENZYLAMINE FORMUL FBA C7 H9 F1 N1 1+ RESIDUE FBB 16 CONECT F10 1 C5 CONECT C5 3 F10 C6 C4 CONECT C6 3 C5 C1 H1 CONECT C1 3 C6 C2 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 S9 C2 CONECT S9 2 C3 C8 CONECT C8 3 S9 N11 N7 CONECT N11 3 C8 H4 H5 CONECT N7 2 C8 C2 CONECT C2 3 C1 C3 N7 CONECT H1 1 C6 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 N11 CONECT H5 1 N11 END HET FBB 16 HETNAM FBB 6-fluoro-1,3-benzothiazol-2-amine FORMUL FBB C7 H5 F1 N2 S1 RESIDUE FBC 25 CONECT FL1 1 C1 CONECT C1 3 FL1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 FL2 C4 CONECT FL2 1 C5 CONECT C4 3 C5 C3 H4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C12 CONECT C12 3 C3 C7 C11 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C CONECT C 3 C9 OC3 OC1 CONECT OC3 1 C CONECT OC1 2 C HC1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC1 1 OC1 END HET FBC 25 HETNAM FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL FBC C13 H8 F2 O2 RESIDUE FBD 46 CONECT F21 1 C20 CONECT C20 3 F21 C22 C19 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C17 H23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C23 C18 C16 CONECT C16 4 C17 S15 H16 H16A CONECT S15 2 C16 C14 CONECT C14 4 S15 C13 H14 H14A CONECT C13 4 C14 C24 N12 H13 CONECT C24 3 C13 O25 O26 CONECT O25 2 C24 HO25 CONECT O26 1 C24 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O27 N10 CONECT O27 1 C11 CONECT N10 3 C11 C6 HN10 CONECT C6 4 N10 C7 C5 H6 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O3 O1 CONECT O3 2 C2 HO3 CONECT O1 1 C2 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO25 1 O25 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 END HET FBD 46 HETSYN FBD (S)-2-(3-((R)-1-carboxy-2-(4-fluorobenzylthio)ethyl)ure HETSYN 2 FBD ido)pentanedioic acid HETNAM FBD N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}ca HETNAM 2 FBD rbamoyl)-L-glutamic acid FORMUL FBD C16 H19 F1 N2 O7 S1 RESIDUE FBE 17 CONECT C 3 O C1 O2 CONECT O 1 C CONECT C1 4 C C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N H41 H42 CONECT N 3 C4 HN1 HN2 CONECT O2 2 C H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H9 1 O2 END HET FBE 17 HETNAM FBE (3E)-5-aminopent-3-enoic acid FORMUL FBE C5 H9 N1 O2 RESIDUE FBF 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N8 N9 CONECT N8 2 C7 HN8 CONECT N9 3 C7 HN9 HN9A CONECT C10 4 C3 F11 F12 F13 CONECT F11 1 C10 CONECT F12 1 C10 CONECT F13 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET FBF 20 HETNAM FBF 4-(trifluoromethyl)benzenecarboximidamide FORMUL FBF C8 H7 F3 N2 RESIDUE FBG 21 CONECT F14 1 C5 CONECT C5 3 F14 C6 C4 CONECT C6 3 C5 C1 H1 CONECT C1 3 C6 C11 C2 CONECT C11 3 C1 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C7 C2 CONECT C7 4 C3 O8 H4 H5 CONECT O8 2 C7 C9 CONECT C9 4 O8 O10 H6 H7 CONECT O10 2 C9 C2 CONECT C2 3 C1 C3 O10 CONECT H1 1 C6 CONECT H2 1 O12 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 END HET FBG 21 HETNAM FBG 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid FORMUL FBG C9 H7 F1 O4 RESIDUE FBI 63 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N3 3 C12 S1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT S1 4 O1S O2S N3 C13 CONECT C13 4 S1 H131 H132 H133 CONECT C8 3 C10 N1 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N2 C91 CONECT N2 2 C9 C11 CONECT C11 3 N3 N2 N1 CONECT N1 2 C8 C11 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET FBI 63 HETSYN FBI ROSUVASTATIN HETNAM FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-M HETNAM 2 FBI ETHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC A HETNAM 3 FBI CID FORMUL FBI C22 H30 F1 N3 O6 S1 RESIDUE FBL 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 H3 CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL29 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 CL30 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT CL29 1 C9 CONECT CL30 1 C12 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET FBL 53 HETNAM FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL HETNAM 2 FBL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FBL C21 H23 Cl2 N5 O2 RESIDUE FBN 58 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N11 CONECT C6 3 C1 C5 N8 CONECT N8 2 C6 C9 CONECT C9 3 N8 N10 H9 CONECT N10 3 C1 C9 C15 CONECT N11 3 C5 HN11 HN1A CONECT C15 4 N10 O16 C19 H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 C27 H17 CONECT C18 4 C17 C19 O21 H18 CONECT C19 4 C15 C18 O23 H19 CONECT O21 2 C18 HO21 CONECT O23 2 C19 HO23 CONECT C27 4 C17 N29 H27 H27A CONECT N29 3 C27 C32 N35 CONECT C32 3 N29 C33 H32 CONECT C33 3 C32 N34 C37 CONECT N34 2 C33 N35 CONECT N35 2 N29 N34 CONECT C37 4 C33 N38 H37 H37A CONECT N38 3 C37 C41 HN38 CONECT C41 3 N38 C42 O43 CONECT C42 3 C41 C45 C49 CONECT O43 1 C41 CONECT C45 3 C42 C46 O52 CONECT C46 3 C45 C47 O53 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 N54 CONECT C49 3 C42 C48 H49 CONECT O52 2 C45 HO52 CONECT O53 2 C46 HO53 CONECT N54 3 C48 O55 O56 CONECT O55 1 N54 CONECT O56 1 N54 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HO23 1 O23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT H47 1 C47 CONECT H49 1 C49 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET FBN 58 HETSYN FBN N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dih HETSYN 2 FBN ydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl] HETSYN 3 FBN -2,3-dihydroxy-5-nitrobenzamide HETNAM FBN 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl HETNAM 2 FBN ]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine FORMUL FBN C20 H20 N10 O8 RESIDUE FBO 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C14 HN10 CONECT O11 1 C9 CONECT N12 3 C8 HN12 HN1A CONECT C13 4 C17 N18 H13 H13A CONECT C14 4 N10 C15 C30 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 H17 H17A CONECT N18 3 C13 C20 HN18 CONECT C20 3 N18 O21 O22 CONECT O21 2 C20 C23 CONECT O22 1 C20 CONECT C23 4 O21 C24 H23 H23A CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C14 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 O33 HN32 CONECT O33 2 N32 HO33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN32 1 N32 CONECT HO33 1 O33 END HET FBO 62 HETNAM FBO L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-ly HETNAM 2 FBO sinamide FORMUL FBO C23 H30 N4 O5 RESIDUE FBP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET FBP 34 HETSYN FBP FRUCTOSE-1,6-BISPHOSPHATE HETNAM FBP BETA-FRUCTOSE-1,6-DIPHOSPHATE FORMUL FBP C6 H14 O12 P2 RESIDUE FBQ 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 C12 CONECT C6 3 N1 C5 C28 CONECT C7 3 C3 C8 F27 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C2 C9 HC01 CONECT N11 3 C4 H111 H112 CONECT C12 4 C5 S13 H121 H122 CONECT S13 2 C12 C14 CONECT C14 4 S13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C18 C20 HC91 CONECT C20 3 C15 C19 HC02 CONECT C21 4 C17 C22 O26 OS6 CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT O26 2 C21 HO62 CONECT F27 1 C7 CONECT C28 4 C6 H281 H282 H283 CONECT OS6 2 C21 H6SO CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC61 1 C16 CONECT HC81 1 C18 CONECT HC91 1 C19 CONECT HC02 1 C20 CONECT HO62 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H6SO 1 OS6 END HET FBQ 47 HETSYN FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHI HETSYN 2 FBQ OMETHYL)QUINOLINE HETNAM FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL] HETNAM 2 FBQ THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL FORMUL FBQ C20 H18 F4 N2 O2 S1 RESIDUE FBR 39 CONECT C1 4 C2 C8 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 BR7 C8 CONECT BR7 1 C6 CONECT C8 3 C1 C6 C9 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 HO13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 C16 CONECT C16 4 C1 C15 H161 H162 CONECT C17 4 C1 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET FBR 39 HETNAM FBR (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H HETNAM 2 FBR -fluoren-3-one FORMUL FBR C17 H19 Br1 O2 RESIDUE FBS 17 CONECT C01 3 C02 C06 F11 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 HC6 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C01 CONECT HC2 1 C02 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HC6 1 C06 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBS 17 HETNAM FBS 4-FLOUROBENZENESULFONAMIDE FORMUL FBS C6 H6 F1 N1 O2 S1 RESIDUE FBT 17 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 F11 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 F12 CONECT C06 3 C01 C05 HC6 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C03 CONECT F12 1 C05 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC6 1 C06 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBT 17 HETNAM FBT 2,6-DIFLUOROBENZENESULFONAMIDE FORMUL FBT C6 H5 F2 N1 O2 S1 RESIDUE FBU 17 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 F12 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 F11 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C06 CONECT F12 1 C02 CONECT HC1 1 C01 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBU 17 HETNAM FBU 3,5-DIFLUOROBENZENESULFONAMIDE FORMUL FBU C6 H5 F2 N1 O2 S1 RESIDUE FBV 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 F CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S H21N H22N CONECT O1 1 S CONECT O2 1 S CONECT F 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET FBV 17 HETNAM FBV 2-fluorobenzenesulfonamide FORMUL FBV C6 H6 F1 N1 O2 S1 RESIDUE FBW 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S H21N H22N CONECT O1 1 S CONECT O2 1 S CONECT F 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET FBW 17 HETNAM FBW 3-fluorobenzenesulfonamide FORMUL FBW C6 H6 F1 N1 O2 S1 RESIDUE FBZ 24 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 1 CAJ CONECT OAC 2 CAJ HOAC CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAK HAH CONECT CAI 4 CAJ CAL HAI HAIA CONECT CAJ 3 OAB OAC CAI CONECT CAK 3 CAG CAH CAL CONECT CAL 4 CAA CAI CAK HAL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL END HET FBZ 24 HETNAM FBZ (3S)-3-phenylbutanoic acid FORMUL FBZ C10 H12 O2 RESIDUE FC0 26 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA C1 H CONECT C1 3 N O1 OX0 CONECT O1 1 C1 CONECT OX0 2 C1 HX0 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HX0 1 OX0 END HET FC0 26 HETNAM FC0 N-CARBOXY-L-PHENYLALANINE FORMUL FC0 C10 H11 N1 O4 RESIDUE FC1 35 CONECT O6 2 C2 C11 CONECT S7 2 C3 C10 CONECT C8 3 C3 C12 H8 CONECT C9 3 C4 C12 H9 CONECT C5 3 C2 C10 H5 CONECT C1 3 C2 C3 C4 CONECT C2 3 O6 C5 C1 CONECT C3 3 S7 C8 C1 CONECT C4 3 C9 C1 H4 CONECT C10 3 S7 C5 O13 CONECT C17 4 N16 H171 H172 H173 CONECT C18 4 N16 H181 H182 H183 CONECT N16 3 C17 C18 C15 CONECT C11 4 O6 C14 H111 H112 CONECT C12 3 C8 C9 H12 CONECT O13 1 C10 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET FC1 35 HETNAM FC1 THIOCOUMARIN FORMUL FC1 C14 H17 N1 O2 S1 RESIDUE FC2 22 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C2 CONECT CL2 1 C5 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET FC2 22 HETNAM FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID FORMUL FC2 C11 H6 Cl2 O3 RESIDUE FC3 25 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 4 C2 F1 F2 F3 CONECT F1 1 CL1 CONECT F2 1 CL1 CONECT F3 1 CL1 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FC3 25 HETNAM FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID FORMUL FC3 C12 H7 F3 O3 RESIDUE FC6 13 CONECT N24 1 C24 CONECT C24 2 N24 FE2 CONECT C21 2 FE2 N25 CONECT N25 1 C21 CONECT C22 2 FE2 N22 CONECT N22 1 C22 CONECT C26 2 FE2 N21 CONECT N21 1 C26 CONECT C23 2 FE2 N23 CONECT N23 1 C23 CONECT C11 2 FE2 N11 CONECT N11 1 C11 END HET FC6 13 HETSYN FC6 FERRI(III)HEXACYANIDE HETNAM FC6 HEXACYANOFERRATE(3-) FORMUL FC6 C6 Fe1 N6 RESIDUE FC7 91 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAZ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBG CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBG CONECT OAA 2 CAB HOAA CONECT CAB 4 OAA CAC CAZ HAB CONECT CAC 4 CAB CAD CAE HAC CONECT CAD 4 CAC HAD HADA HADB CONECT CAE 4 CAC CAF CAL HAE CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI CAL HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ HAK HAKA HAKB CONECT CAL 3 CAE CAH CAM CONECT CAM 3 CAL CAN HAM CONECT CAN 4 CAM CAO CAP CAY CONECT CAO 4 CAN HAO HAOA HAOB CONECT CAP 4 CAN OAQ CAT HAP CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAP CAS CAU HAT CONECT CAU 3 CAT CAV CAY CONECT CAV 4 CAU CAW CAX HAV CONECT CAW 4 CAV HAW HAWA HAWB CONECT CAX 4 CAV HAX HAXA HAXB CONECT CAY 3 CAN CAU CAZ CONECT CAZ 4 O1 CAB CAY HAZ CONECT CBG 4 O4 O6 CBH CBI CONECT CBH 4 CBG HBH HBHA HBHB CONECT CBI 4 CBG HBI HBIA HBIB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAZ 1 CAZ CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI END HET FC7 91 HETSYN FC7 (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymet HETSYN 2 FC7 hyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8 HETSYN 3 FC7 ,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2': HETSYN 4 FC7 4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylide HETSYN 5 FC7 ne)-alpha-D-glucopyranoside HETNAM FC7 Fusicoccin A-THF FORMUL FC7 C32 H50 O9 RESIDUE FCA 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FCA 23 HETNAM FCA ALPHA-D-FUCOSE FORMUL FCA C6 H12 O5 RESIDUE FCB 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FCB 23 HETNAM FCB BETA-D-FUCOSE FORMUL FCB C6 H12 O5 RESIDUE FCD 22 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT CL2 1 C6 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET FCD 22 HETNAM FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID FORMUL FCD C11 H7 Cl1 O3 RESIDUE FCE 91 CONECT C1 3 O1 N7 C10 CONECT N1 3 C4 C10 H1 CONECT O1 1 C1 CONECT C2 3 O2 N9 C11 CONECT N2 3 C5 C11 H2 CONECT O2 1 C2 CONECT C3 3 O3 N5 C36 CONECT N3 3 C7 C13 H4 CONECT O3 2 C3 FE CONECT C4 3 N1 O4 C13 CONECT N4 3 C8 C16 H5 CONECT O4 1 C4 CONECT C5 3 N2 O5 C14 CONECT N5 3 C3 O10 C30 CONECT O5 1 C5 CONECT C6 3 N6 O6 C35 CONECT N6 3 C6 O11 C32 CONECT O6 2 C6 FE CONECT C7 3 N3 O7 C16 CONECT N7 3 C1 C14 H7 CONECT O7 1 C7 CONECT C8 3 N4 C17 O17 CONECT N8 3 C9 O14 C34 CONECT O8 2 C9 FE CONECT C9 3 N8 O8 C37 CONECT N9 3 C2 C17 H9 CONECT C10 4 C1 N1 C18 H10 CONECT O10 2 N5 FE CONECT C11 4 C2 N2 H11 H12 CONECT O11 2 N6 FE CONECT C13 4 N3 C4 C21 H13 CONECT C14 4 C5 N7 H14 H15 CONECT O14 2 N8 FE CONECT C16 4 N4 C7 C24 H16 CONECT C17 4 C8 N9 H17 H18 CONECT O17 1 C8 CONECT C18 4 C10 C25 H19 H20 CONECT C21 4 C13 C27 H21 H22 CONECT C24 4 C16 C29 H23 H24 CONECT C25 4 C18 C30 H25 H26 CONECT C27 4 C21 C32 H27 H28 CONECT C29 4 C24 C34 H29 H30 CONECT C30 4 N5 C25 H31 H32 CONECT C32 4 N6 C27 H33 H34 CONECT C34 4 N8 C29 H35 H36 CONECT C35 4 C6 H37 H38 H39 CONECT C36 4 C3 H40 H41 H42 CONECT C37 4 C9 H43 H44 H45 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4 1 N3 CONECT H5 1 N4 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C34 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H42 1 C36 CONECT H43 1 C37 CONECT H44 1 C37 CONECT H45 1 C37 END HET FCE 91 HETNAM FCE FERRICHROME FORMUL FCE C27 H42 Fe1 N9 O12 RESIDUE FCF 39 CONECT O40 2 C38 HO40 CONECT C38 3 O40 O39 C5 CONECT O39 1 C38 CONECT C5 3 C38 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C17 CONECT C2 3 C1 C3 H2 CONECT C17 3 C3 N18 H17 CONECT N18 2 C17 O21 CONECT O21 2 N18 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O27 H23 H23A CONECT O27 2 C23 N31 CONECT N31 2 O27 C30 CONECT C30 3 N31 C16 H30 CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 H13 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT HO40 1 O40 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H30 1 C30 CONECT HN13 1 N13 CONECT H13 1 N11 CONECT H15 1 C15 END HET FCF 39 HETNAM FCF 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y HETNAM 2 FCF l)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid FORMUL FCF C15 H14 N4 O6 RESIDUE FCG 100 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H5 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H7 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H111 CONECT O2B 2 C2B H122 CONECT C3B 4 C4B C2B O3B H15 CONECT O3B 2 C3B H16 CONECT O3P 2 PA P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H3 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' N10 H1'1 H1'2 CONECT N10 3 C1' C10 C9A CONECT C10 4 N10 N1 C4X H10 CONECT N1 3 C10 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4X H4 CONECT O4 2 C4 HO4 CONECT C4X 4 C10 C4 N5 C11 CONECT N5 3 C4X C5X C13 CONECT C9A 3 N10 C5X C9 CONECT C5X 3 N5 C9A C6 CONECT C9 3 C9A C8 H9 CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C11 4 C4X C12 H141 H112 CONECT C12 4 C11 C13 H121 H142 CONECT C13 4 N5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C8 3 C9 C7 C8M xxCONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H5 1 C4B CONECT H1' 1 C1B CONECT H7 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H111 1 C2B CONECT H122 1 O2B CONECT H15 1 C3B CONECT H16 1 O3B xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H10 1 C10 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H141 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H142 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M END HET FCG 100 HETNAM FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FL HETNAM 2 FCG AVIN-ADENINE DINUCLEOTIDE FORMUL FCG C30 H43 N9 O16 P2 RESIDUE FCH 48 CONECT C11 4 C15 C18 H11 H11A CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C11 C13 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C11 C20 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 C18 H20 H20A CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H2 1 N11 CONECT H1 1 N20 END HET FCH 48 HETNAM FCH (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbut HETNAM 2 FCH an-2-ol FORMUL FCH C17 H28 N2 O1 RESIDUE FCI 95 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 C36 N5 O3 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 C35 N6 O6 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 C37 N8 O8 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 C38 N2 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H141 H142 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H171 H172 CONECT C18 4 C10 C25 H181 H182 CONECT C21 4 C13 C27 H211 H212 CONECT C24 4 C16 C29 H241 H242 CONECT C25 4 C18 C30 H251 H252 CONECT C27 4 C21 C32 H271 H272 CONECT C29 4 C24 C34 H291 H292 CONECT C30 4 C25 N5 H301 H302 CONECT C32 4 C27 N6 H321 H322 CONECT C34 4 C29 N8 H341 H342 CONECT C35 4 C6 H351 H352 H353 CONECT C36 4 C3 H361 H362 H363 CONECT C37 4 C9 H371 H372 H373 CONECT C38 4 C11 O18 H381 H382 CONECT N1 3 C4 C10 HN1 CONECT N2 3 C5 C11 HN2 CONECT N3 3 C7 C13 HN3 CONECT N4 3 C8 C16 HN4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 HN7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 HN9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 FE CONECT O7 1 C7 CONECT O8 2 C9 FE CONECT O10 2 FE N5 CONECT O11 2 FE N6 CONECT O14 2 FE N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H18 1 O18 END HET FCI 95 HETNAM FCI FERRICROCIN-IRON FORMUL FCI C28 H44 Fe1 N9 O13 RESIDUE FCK 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C38 CONECT C6 3 C1 C5 H6 CONECT C7 4 N18 C22 H7 H7A CONECT O39 1 C38 CONECT C38 3 C5 O39 O40 CONECT O40 2 C38 HO40 CONECT C17 4 C3 N18 H17 H17A CONECT N18 3 C7 C17 HN18 CONECT C22 4 C7 C23 H22 H22A CONECT C23 4 C22 O27 H23 H23A CONECT O27 2 C23 N31 CONECT N31 2 O27 C30 CONECT C30 3 N31 C16 H30 CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 H171 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO40 1 O40 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN13 1 N13 CONECT H30 1 C30 CONECT H171 1 N11 CONECT H15 1 C15 END HET FCK 43 HETNAM FCK 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4 HETNAM 2 FCK -yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic a HETNAM 3 FCK cid FORMUL FCK C16 H18 N4 O5 RESIDUE FCL 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CL1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CL1 1 CE1 CONECT CZ 3 CE1 CE2 HZ CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FCL 23 HETNAM FCL 3-CHLORO-L-PHENYLALANINE FORMUL FCL C9 H10 Cl1 N1 O2 RESIDUE FCM 65 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C21 CONECT C11 3 C10 C12 O35 CONECT C12 3 C11 C13 H4 CONECT C13 3 C9 C12 O20 CONECT O14 1 C6 CONECT C15 3 C1 C16 O17 CONECT C16 4 C15 H5 H6 H7 CONECT O17 1 C15 CONECT O18 2 C2 H8 CONECT C19 4 C5 H9 H10 H11 CONECT O20 2 C13 H12 CONECT C21 3 C10 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H13 CONECT C24 4 N23 C25 H14 H15 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C37 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 F38 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C34 CONECT C31 3 C29 C32 H17 CONECT C32 3 C31 C33 H18 CONECT C33 3 C32 C34 H19 CONECT C34 3 C30 C33 H20 CONECT O35 2 C11 C36 CONECT C36 4 O35 H21 H22 H23 CONECT C37 4 C26 C39 H24 H25 CONECT F38 1 C28 CONECT C39 4 C37 H26 H27 H28 CONECT H2 1 C3 CONECT H4 1 C12 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 O18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 O20 CONECT H13 1 N23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C27 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C36 CONECT H22 1 C36 CONECT H23 1 C36 CONECT H24 1 C37 CONECT H25 1 C37 CONECT H26 1 C39 CONECT H27 1 C39 CONECT H28 1 C39 END HET FCM 65 HETNAM FCM (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)meth HETNAM 2 FCM yl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydr HETNAM 3 FCM odibenzo[b,d]furan-4-carboxamide FORMUL FCM C30 H26 F1 N1 O7 RESIDUE FCN 15 CONECT C1 4 C2 O P H1 CONECT C2 4 C1 C3 O H2 CONECT C3 4 C2 H31 H32 H33 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET FCN 15 HETSYN FCN 1,2-EPOXYPROPYLPHOSPHONIC ACID HETNAM FCN FOSFOMYCIN FORMUL FCN C3 H7 O4 P1 RESIDUE FCO 7 CONECT FE 3 C1 C2 C3 CONECT C1 2 FE N1 CONECT N1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 2 FE O3 CONECT O3 1 C3 END HET FCO 7 HETNAM FCO CARBONMONOXIDE-(DICYANO) IRON FORMUL FCO C3 Fe1 N2 O1 RESIDUE FCP 53 CONECT C22 3 C17 C21 H22 CONECT C1 3 N2 N6 HL CONECT C5 3 C4 N6 N16 CONECT C4 3 C5 C3 HB CONECT C3 3 C4 N2 N7 CONECT C17 3 C22 C18 N16 CONECT C18 3 C17 C19 HE CONECT C19 3 C18 C20 HF CONECT C20 3 C19 C21 O23 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 HD CONECT N16 3 C5 C17 HC CONECT C21 3 C22 C20 HA CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 HA1 HB2 CONECT C11 3 C10 C12 HH CONECT C10 3 C11 C9 HI CONECT C9 3 C10 C8 F14 CONECT C8 3 N7 C9 C13 CONECT C12 3 C11 C13 HJ CONECT C13 3 C8 C12 F15 CONECT F14 1 C9 CONECT F15 1 C13 CONECT C25 4 C24 C26 O30 HG CONECT C26 4 C25 N27 HB1 HC2 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 HC1 HD2 HE3 CONECT C29 4 N27 HD1 HE2 HF3 CONECT O30 2 C25 HK CONECT H22 1 C22 CONECT HL 1 C1 CONECT HB 1 C4 CONECT HE 1 C18 CONECT HF 1 C19 CONECT HD 1 N7 CONECT HC 1 N16 CONECT HA 1 C21 CONECT HA1 1 C24 CONECT HB2 1 C24 CONECT HH 1 C11 CONECT HI 1 C10 CONECT HJ 1 C12 CONECT HG 1 C25 CONECT HB1 1 C26 CONECT HC2 1 C26 CONECT HC1 1 C28 CONECT HD2 1 C28 CONECT HE3 1 C28 CONECT HD1 1 C29 CONECT HE2 1 C29 CONECT HF3 1 C29 CONECT HK 1 O30 END HET FCP 53 HETNAM FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL HETNAM 2 FCP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FCP C21 H23 F2 N5 O2 RESIDUE FCR 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 F1 F2 F3 CONECT O4 2 C4 H4 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 END HET FCR 16 HETNAM FCR ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL FORMUL FCR C7 H5 F3 O1 RESIDUE FCT 65 CONECT O4 2 C1A HO4 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT F2A 1 C2A CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT HO4 1 O4 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET FCT 65 HETNAM FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE FORMUL FCT C18 H31 F1 O15 RESIDUE FCX 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P F1 C2 H1 CONECT F1 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H1 1 C1 CONECT HO2 1 O2 END HET FCX 89 HETNAM FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX FORMUL FCX C23 H37 F1 N7 O18 P3 RESIDUE FCY 14 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET FCY 14 HETNAM FCY FREE CYSTEINE FORMUL FCY C3 H7 N1 O2 S1 RESIDUE FD1 64 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 C91 H711 CONECT C72 4 C71 C40 H721 H722 CONECT C74 4 C75 C40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT C40 4 C72 C74 H401 H402 CONECT C91 3 C71 O92 O93 CONECT O92 2 C91 H921 CONECT O93 1 C91 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H921 1 O92 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD1 64 HETNAM FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANI HETNAM 2 FD1 NYL)-D-PIPECOLINIC ACID FORMUL FD1 C26 H28 N4 O5 S1 RESIDUE FD2 67 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 C40 H721 H722 CONECT C74 4 C75 C40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT C40 4 C72 C74 C48 H401 CONECT C48 3 C40 O49 O55 CONECT O49 1 C48 CONECT O55 2 C48 C99 CONECT C99 4 O55 H991 H992 H993 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 C40 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD2 67 HETNAM FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN HETNAM 2 FD2 YL)ISOPIPECOLINIC ACID METHYL ESTER FORMUL FD2 C27 H30 N4 O5 S1 RESIDUE FD3 60 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 N40 H721 H722 CONECT C74 4 C75 N40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT N40 3 C72 C74 H401 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 N40 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD3 60 HETNAM FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE HETNAM 2 FD3 PIPERAZIDE FORMUL FD3 C24 H27 N5 O3 S1 RESIDUE FD4 65 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 N40 H721 H722 CONECT C74 4 C75 N40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT N40 3 C72 C74 C48 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT C48 3 N40 O49 C55 CONECT O49 1 C48 CONECT C55 4 C48 H551 H552 H553 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET FD4 65 HETNAM FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN HETNAM 2 FD4 YL)-4-ACETYL-PIPERAZINE FORMUL FD4 C26 H29 N5 O4 S1 RESIDUE FD5 131 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 OA1 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 2 C4A C5A CONECT C6 3 C7 C5A H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT C01 3 CAA CAC SAK CONECT C1' 4 N10 C2' H11 H12 CONECT C10 3 N1 N10 C4A CONECT N10 3 C1' C10 C9A CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H21 CONECT O2' 2 C2' H20 CONECT O2P 2 P H2P CONECT C3' 4 C2' O3' C4' H31 CONECT O3' 2 C3' H30 CONECT O3P 2 P H3P CONECT C4' 4 C3' O4' C5' H41 CONECT O4' 2 C4' H40 CONECT C4A 3 C4 N5 C10 CONECT C5' 4 C4' O5' H51 H52 CONECT O5' 2 P C5' CONECT C5A 3 N5 C6 C9A CONECT C7M 4 C7 H71 H72 H73 CONECT C8M 4 C8 H81 H82 H83 CONECT C9A 3 C9 N10 C5A CONECT CA1 4 OA1 CBM HA1 HA2 CONECT OA1 2 N3 CA1 CONECT CAA 3 C01 CAF HAA CONECT CAC 3 C01 CAD NAN CONECT CAD 3 CAC CAE OAX CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH NAP CONECT CAH 3 CAG CAI NAM CONECT CAI 3 CAH CAJ SAL CONECT CAJ 3 CAF CAI HAJ CONECT SAK 4 C01 OAO OAP OAQ CONECT SAL 4 CAI OAR OAS OAT CONECT NAM 3 CAH NAV HNAM CONECT NAN 3 CAC NAU HNAN CONECT OAO 2 SAK HOAO CONECT NAP 3 CAG HNAP HNAA CONECT OAP 2 SAK HOAP CONECT OAQ 2 SAK HOAQ CONECT OAR 2 SAL HOAR CONECT OAS 2 SAL HOAS CONECT OAT 2 SAL HOAT CONECT NAU 3 NAN CAX HNAU CONECT NAV 3 NAM CAW HNAV CONECT CAW 3 NAV CAY CBC CONECT CAX 3 NAU CBD CBH CONECT OAX 2 CAD HOAX CONECT CAY 3 CAW CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB SBI CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CAW CBB HBC CONECT CBD 3 CAX CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBG SBJ CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CAX CBG HBH CONECT SBI 4 CBA OBK OBL CBM CONECT SBJ 4 CBF OBN OBO CBP CONECT OBK 2 SBI HOBK CONECT OBL 2 SBI HOBL CONECT CBM 4 CA1 SBI HBM HBMA CONECT OBN 2 SBJ HOBN CONECT OBO 2 SBJ HOBO CONECT CBP 4 SBJ HBP HBPA HBPB CONECT HAA 1 CAA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HAJ 1 CAJ CONECT HOBK 1 OBK CONECT HOBL 1 OBL CONECT HNAM 1 NAM CONECT HBM 1 CBM CONECT HA1 1 CA1 CONECT HBMA 1 CBM CONECT HNAN 1 NAN CONECT HOBN 1 OBN CONECT HOAO 1 OAO CONECT HOBO 1 OBO CONECT HOAP 1 OAP CONECT HBP 1 CBP CONECT HNAP 1 NAP CONECT HBPA 1 CBP CONECT HNAA 1 NAP CONECT HBPB 1 CBP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C1' CONECT H12 1 C1' CONECT H21 1 C2' CONECT H31 1 C3' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H20 1 O2' CONECT H30 1 O3' CONECT H40 1 O4' CONECT H41 1 C4' CONECT H71 1 C7M CONECT H72 1 C7M CONECT H73 1 C7M CONECT H81 1 C8M CONECT H82 1 C8M CONECT H83 1 C8M xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT HA2 1 CA1 END HET FD5 131 HETSYN FD5 FAD DERIVATIVE HETNAM FD5 [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl) HETNAM 2 FD5 -$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[ HETNAM 3 FD5 tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazin HETNAM 4 FD5 yl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-di HETNAM 5 FD5 methyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2, HETNAM 6 FD5 3,4-tris(oxidanyl)pentyl] dihydrogen phosphate FORMUL FD5 C42 H54 N9 O21 P1 S4 RESIDUE FD8 40 CONECT N 3 C8 C9 HN CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT O2 2 C13 C15 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT F4 1 C16 CONECT C5 3 C4 C6 H5 CONECT F5 1 C17 CONECT C6 3 C5 C7 H6 CONECT F6 1 C18 CONECT C7 3 C2 C6 H7 CONECT F7 1 C19 CONECT C8 3 N O1 C3 CONECT F8 1 C20 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 O2 C12 C14 CONECT C14 3 C9 C13 H14 CONECT C15 3 O2 C16 C20 CONECT C16 3 F4 C15 C17 CONECT C17 3 F5 C16 C18 CONECT C18 3 F6 C17 C19 CONECT C19 3 F7 C18 C20 CONECT C20 3 F8 C15 C19 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET FD8 40 HETNAM FD8 N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)ben HETNAM 2 FD8 zamide FORMUL FD8 C20 H9 F8 N1 O2 RESIDUE FDA 88 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X HN5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 PA P xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET FDA 88 HETNAM FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE FORMUL FDA C27 H35 N9 O15 P2 RESIDUE FDC 50 CONECT O1 3 FE1 C1 HO1 CONECT O2 3 FE1 C5 HO2 CONECT O3 4 FE1 FE2 C9 HO3 CONECT O4 4 FE1 C3 FE2 HO4 CONECT O5 3 FE1 C6 HO5 CONECT O6 1 C5 CONECT O7 1 C1 CONECT O8 1 C6 CONECT C1 4 O1 O7 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O4 C2 C4 C6 CONECT C4 4 C3 C7 H41 H42 CONECT C5 4 O2 O6 C8 H5 CONECT C6 4 O5 O8 C3 H6 CONECT C7 4 C4 O10 O12 H7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 O3 C8 C10 C11 CONECT O9 3 FE2 C12 HO9 CONECT O10 3 FE2 C7 H10O CONECT O11 3 FE2 C11 H11O CONECT O12 1 C7 CONECT C10 4 C9 C12 H101 H102 CONECT C11 4 C9 O11 O13 H11 CONECT C12 4 O9 C10 O14 H12 CONECT O13 1 C11 CONECT O14 1 C12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H11O 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET FDC 50 HETSYN FDC DINUCLEAR FERRIC CITRATE HETNAM FDC IRON(III) DICITRATE FORMUL FDC C12 H22 Fe2 O14 RESIDUE FDD 73 CONECT O2D 1 CGD CONECT CGD 3 O2D O1D CBD CONECT O1D 2 CGD H1D CONECT CBD 4 CGD CAD HBD1 HBD2 CONECT CAD 4 CBD C3D HAD1 HAD2 CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C4D 3 C3D CHA ND CONECT CHA 3 C4D C1A HHA CONECT ND 3 C4D C1D FE CONECT C1D 3 C2D ND CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 3 C4C CMF C2C CONECT CMF 4 C3C HMF1 HMF2 HMF3 CONECT C2C 3 C3C CMC C1C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT FE 4 ND NA NC NB CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT NC 3 C4C FE C1C CONECT C1C 3 C2C NC CHC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CME C2B CONECT CME 4 C3B HME1 HME2 HME3 CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NB 3 FE C4B C1B CONECT C1B 3 C2B NB CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT H1D 1 O1D CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HMF1 1 CMF CONECT HMF2 1 CMF CONECT HMF3 1 CMF CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHC 1 CHC CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HHB 1 CHB CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A END HET FDD 73 HETNAM FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX FORMUL FDD C32 H32 Fe1 N4 O4 5+ RESIDUE FDE 67 CONECT CHA 3 C1A C4D HHA CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A FE CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B CME C4B CONECT CME 4 C3B HME1 HME2 HME3 CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B FE CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CMF C4C CONECT CMF 4 C3C HMF1 HMF2 HMF3 CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C FE CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C2D CAD C4D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C4D 3 CHA C3D ND CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT HHA 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HMF1 1 CMF CONECT HMF2 1 CMF CONECT HMF3 1 CMF CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D END HET FDE 67 HETNAM FDE FE(III) DEUTEROPORPHYRIN IX FORMUL FDE C30 H28 Fe1 N4 O4 RESIDUE FDF 52 CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 PA C1 CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C2 3 C1 C3 H2 CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3 3 C2 C4 C5 CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 F2 H14 H14A CONECT C15 4 C13 F1 H15 H15A CONECT F1 1 C15 CONECT F2 1 C14 CONECT H1 1 C1 CONECT H1A 1 C1 xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT H2 1 C2 xxCONECT HO3B 1 O3B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET FDF 52 HETNAM FDF (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca- HETNAM 2 FDF 2,6,10-trien-1-yl trihydrogen diphosphate FORMUL FDF C15 H26 F2 O7 P2 RESIDUE FDG 38 CONECT P 4 O5' OP1 OP3 OP2 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' F2' C3' H2' CONECT F2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP2 2 P HOP2 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET FDG 38 HETNAM FDG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 FDG ofuranosyl)-7,9-dihydro-1H-purine-6,8-dione FORMUL FDG C10 H13 F1 N5 O8 P1 RESIDUE FDI 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N32 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O11 O12 CONECT O11 2 C10 H11 CONECT O12 1 C10 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 C17 C24 H15 CONECT O16 1 C14 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C24 4 C15 C26 H241 H242 CONECT C26 4 C24 H261 H262 H263 CONECT N32 3 C2 C33 H32 CONECT C33 3 N32 C34 O38 CONECT C34 4 C33 H341 H342 H343 CONECT O38 1 C33 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H32 1 N32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET FDI 41 HETNAM FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC A HETNAM 2 FDI CID FORMUL FDI C15 H20 N2 O4 RESIDUE FDL 48 CONECT CAL 4 CAD H1 H2 H3 CONECT CAD 3 CAL CAC CAE CONECT CAC 3 CAD CAB H4 CONECT CAB 3 CAC OAK OAA CONECT OAK 1 CAB CONECT OAA 2 CAB CAF CONECT CAF 3 OAA CAG CAE CONECT CAG 3 CAF CAJ H5 CONECT CAE 3 CAD CAF CAH CONECT CAH 3 CAE CAI H6 CONECT CAI 3 CAH CAJ H7 CONECT CAJ 3 CAG CAI NAM CONECT NAM 3 CAJ C H8 CONECT C 3 NAM O CA CONECT O 1 C CONECT CA 4 C N CB H9 CONECT N 3 CA H10 H11 CONECT CB 4 CA CAS H13 H14 CONECT CAS 4 CB CAT H15 H16 CONECT CAT 4 CAS CAU H17 H18 CONECT CAU 4 CAT NAV H19 H20 CONECT NAV 3 CAU CAW H21 CONECT CAW 3 NAV OAY CAX CONECT OAY 1 CAW CONECT CAX 4 CAW H22 H23 H24 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAC CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 NAM CONECT H9 1 CA CONECT H10 1 N CONECT H11 1 N CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CAS CONECT H16 1 CAS CONECT H17 1 CAT CONECT H18 1 CAT CONECT H19 1 CAU CONECT H20 1 CAU CONECT H21 1 NAV CONECT H22 1 CAX CONECT H23 1 CAX CONECT H24 1 CAX END HET FDL 48 HETNAM FDL N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysina HETNAM 2 FDL mide FORMUL FDL C18 H23 N3 O4 RESIDUE FDM 35 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 HC61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 HC71 HC72 HC73 CONECT O4' 2 C1' C4' CONECT F 1 C3' CONECT C1' 4 N1 O4' C2' H1'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 F C2' C4' H3'1 CONECT C4' 4 O4' C3' C5' H4'1 CONECT O5' 2 C5' P1 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT P1 4 O5' OP2 OP1 OP3 CONECT OP2 2 P1 HP31 CONECT OP1 1 P1 CONECT OP3 2 P1 HP21 CONECT HC61 1 C6 CONECT HN31 1 N3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HP31 1 OP2 xxCONECT HP21 1 OP3 END HET FDM 35 HETSYN FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3, HETSYN 2 FDM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL HETSYN 3 FDM ] ESTER HETNAM FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE FORMUL FDM C10 H14 F1 N2 O7 P1 RESIDUE FDN 35 CONECT F13 1 C13 CONECT C13 3 F13 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 F11 C10 CONECT F11 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C5 CONECT C5 4 C8 C7 O4 C6 CONECT C7 4 C5 H71 H72 H73 CONECT O4 2 C5 C3 CONECT C3 3 O4 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C6 N1 CONECT C6 3 C5 N2 O6 CONECT O6 1 C6 CONECT N1 3 N2 C21 HN1 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET FDN 35 HETSYN FDN 5-(2,4-DIFLUORO-PHENYL)-5-METHYL-3-PHENYLAMINO-OXAZOLID HETSYN 2 FDN INE-2,4-DIONE HETNAM FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZ HETNAM 2 FDN OLIDINE-2,4-DIONE FORMUL FDN C16 H12 F2 N2 O3 RESIDUE FDP 34 CONECT P1 4 O1P O2P O3P O2 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 P1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET FDP 34 HETNAM FDP FRUCTOSE-2,6-DIPHOSPHATE FORMUL FDP C6 H14 O12 P2 RESIDUE FDQ 32 CONECT P1 4 O1P O2P O3P C21 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT C21 4 P1 C2 H211 H212 CONECT C2 4 C21 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET FDQ 32 HETNAM FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPH HETNAM 2 FDQ ATE FORMUL FDQ C6 H14 O10 P2 RESIDUE FDR 24 CONECT CAA 4 CAI HAA HAAA HAAB CONECT OAB 1 CAL CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAJ HAD HADA CONECT CAE 4 CAC CAK HAE HAEA CONECT NAF 2 CAI CAM CONECT NAG 3 CAI CAL HNAG CONECT SAH 2 CAJ CAM CONECT CAI 3 CAA NAF NAG CONECT CAJ 3 CAD SAH CAK CONECT CAK 3 CAE CAJ CAN CONECT CAL 3 OAB NAG CAN CONECT CAM 3 NAF SAH CAN CONECT CAN 3 CAK CAL CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HNAG 1 NAG END HET FDR 24 HETNAM FDR 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2, HETNAM 2 FDR 3-d]pyrimidin-4-one FORMUL FDR C10 H10 N2 O1 S1 RESIDUE FDS 39 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 END HET FDS 39 HETNAM FDS FLUORESCIN FORMUL FDS C20 H14 O5 RESIDUE FDT 28 CONECT C1 3 C2 N8 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 O7 H3 CONECT C5 4 C2 S6 C10 H5 CONECT S6 2 C5 C11 CONECT O7 1 C3 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 C11 C12 CONECT C10 3 C5 C14 N16 CONECT C11 3 S6 C9 H11 CONECT C12 3 C9 O13 O15 CONECT O13 2 C12 H13 CONECT C14 3 C10 N18 H14 CONECT O15 1 C12 CONECT N16 2 C10 N17 CONECT N17 2 N16 N18 CONECT N18 3 C14 N17 C19 CONECT C19 4 N18 H191 H192 H193 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET FDT 28 HETSYN FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1 HETSYN 2 FDT ,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-METHY HETSYN 3 FDT L-1,2,3-TRIAZOLYLMETHYLENE)PENEM HETNAM FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DI HETNAM 2 FDT HYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID FORMUL FDT C10 H10 N4 O3 S1 RESIDUE FE 1 END HET FE 1 HETNAM FE FE (III) ION FORMUL FE Fe1 3+ RESIDUE FE1 59 CONECT OAZ 1 CAU CONECT CAU 3 OAZ NAV CAT CONECT NAV 3 CAU CAW CBA CONECT CAW 4 NAV CAX HAW1 HAW2 CONECT CAX 4 CAW CBC HAX1 HAX2 CONECT CBA 4 NAV CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CAX CBB CBD HBC CONECT CBD 3 CBC OBG OBE CONECT OBG 1 CBD CONECT OBE 2 CBD CBF CONECT CBF 4 OBE HBF1 HBF2 HBF3 CONECT CAT 3 CAU CAS CAL CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAJ HAR CONECT CAJ 3 CAR CAK N10 CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAT CAK HAL CONECT N10 3 CAJ CAB C9 CONECT CAB 4 N10 HAB1 HAB2 HAB3 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C8A C4 CONECT C8A 3 C4A N8 N1 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H7 CONECT C4 3 C4A N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 2 C8A C2 CONECT N2 3 C2 HN21 HN22 CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC 1 CBC CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET FE1 59 HETSYN FE1 903R HETNAM FE1 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL) HETNAM 2 FE1 AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE FORMUL FE1 C22 H26 N8 O3 RESIDUE FE2 1 END HET FE2 1 HETNAM FE2 FE (II) ION FORMUL FE2 Fe1 2+ RESIDUE FE3 23 CONECT N 3 CA HN HNA CONECT CA 4 N CB H1A H2A CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CLD1 CE1 CONECT CLD1 1 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ OF1 OF2 CONECT OF1 1 CF CONECT OF2 2 CF HOF2 CONECT HN 1 N CONECT H1A 1 CA CONECT H2A 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNA 1 N CONECT HOF2 1 OF2 END HET FE3 23 HETNAM FE3 4-(2-aminoethyl)-3-chlorobenzoic acid FORMUL FE3 C9 H10 Cl1 N1 O2 RESIDUE FE9 66 CONECT O2 1 C2 CONECT C1F 2 FE O1F CONECT O1F 1 C1F CONECT C2F 2 FE O2F CONECT O2F 1 C2F CONECT C8 3 FE O18 C7 CONECT O18 1 C8 CONECT C7 4 C8 C6 H8 H1 CONECT C6 3 C7 N1 C5 CONECT N1 3 FE C6 C2 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H9 H10 H11 CONECT C4 3 C5 C3 O3P CONECT C3 3 C4 C3M C2 CONECT C3M 4 C3 H12 H13 H14 CONECT C2 3 O2 N1 C3 CONECT O3P 2 C4 P1 CONECT P1 4 O3P O1P O2P O5' CONECT O1P 1 P1 CONECT O2P 2 P1 H15 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H16 H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9A H19 CONECT C2' 4 C1' O2' C3' H20 CONECT O2' 2 C2' H21 CONECT C3' 4 C4' C2' O3' H22 CONECT O3' 2 C3' H23 CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H24 H25 CONECT N1A 3 C2A C6A H26 CONECT C6A 3 N1A O6A C5A CONECT O6A 1 C6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H27 CONECT H8 1 C7 CONECT H9 1 C5M CONECT H10 1 C5M CONECT H11 1 C5M CONECT H12 1 C3M CONECT H13 1 C3M CONECT H14 1 C3M xxCONECT H15 1 O2P CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 C1' CONECT H20 1 C2' CONECT H21 1 O2' CONECT H22 1 C3' CONECT H23 1 O3' CONECT H24 1 N2A CONECT H25 1 N2A CONECT H26 1 N1A CONECT H27 1 C8A CONECT H1 1 C7 CONECT O1 2 FE H2 CONECT S1 2 FE HS1 CONECT HS1 1 S1 CONECT H2 1 O1 END HET FE9 66 HETNAM FE9 iron-guanylyl pyridinol cofactor FORMUL FE9 C21 H23 Fe1 N6 O13 P1 S1 4+ RESIDUE FEA 6 CONECT FE1 1 O CONECT FE2 2 O NA CONECT O 2 FE1 FE2 CONECT NA 2 FE2 NB CONECT NB 2 NA NC CONECT NC 1 NB END HET FEA 6 HETNAM FEA MONOAZIDO-MU-OXO-DIIRON FORMUL FEA Fe2 N3 O1 RESIDUE FEB 90 CONECT N1 3 C2 C11 HN1 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C2 C6 H5 H5A CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT N9 3 C10 C20 HN9 CONECT C10 4 N9 C11 C13 H10 CONECT C11 3 N1 C10 O12 CONECT O12 1 C11 CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 HN17 HN1A CONECT N18 3 C19 C38 HN18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 N9 C19 O21 CONECT O21 1 C20 CONECT C22 4 C19 C23 H22 H22A CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 HN25 HN2A CONECT C26 4 C27 C29 H26 H26A CONECT C27 4 C26 C36 O37 H27 CONECT C28 4 C29 C35 H28 H28A CONECT C29 4 C26 C28 H29 H29A CONECT C30 4 C31 H30 H30A H30B CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C28 C34 H35 H35A CONECT C36 4 C27 C38 H36 H36A CONECT O37 2 C27 HO37 CONECT C38 3 N18 C36 O49 CONECT O49 1 C38 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO37 1 O37 END HET FEB 90 HETSYN FEB Fellutamide B, bound form HETNAM FEB N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S HETNAM 2 FEB )-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide FORMUL FEB C27 H51 N5 O7 RESIDUE FEC 85 CONECT O1A 2 CGA H1A CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT C3A 3 CAA C2A C4A CONECT C2A 3 C3A C1A CMA CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 CHA ND C3D CONECT ND 3 C4D C1D FE CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 3 C4C C2C CMC CONECT C2C 3 C3C C1C CAC CONECT C1C 3 C2C CHC NC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B C2B CAB CONECT C2B 3 C3B C1B CMB CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B FE CONECT FE 4 ND NB NA NC CONECT NA 3 C1A FE C4A CONECT C4A 3 C3A NA CHB CONECT CHB 3 C1B C4A HHB CONECT NC 3 C4C C1C FE CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT H1A 1 O1A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HHB 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B 1 O2B CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA END HET FEC 85 HETSYN FEC FE-COPROPORPHYRIN III HETNAM FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACI HETNAM 2 FEC D FERROUS COMPLEX FORMUL FEC C36 H36 Fe1 N4 O8 2+ RESIDUE FED 89 CONECT O2A 2 PA HOA2 CONECT PA 4 O2A O1A O5B O3P CONECT O1A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 C2B N9A O4B H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H61A H62A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT O4B 2 C4B C1B CONECT O3P 2 PA P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' N10 H1'1 H1'2 CONECT N10 3 C1' C10 C9A CONECT C10 3 N10 N1 C4X CONECT N1 2 C10 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C9A 3 N10 C9 C5X CONECT C9 3 C9A C8 H9 CONECT C8 3 C9 C8M C7 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C7 3 C8 C7M C6 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C6 3 C7 C5X H6 CONECT C5X 3 C9A C6 N5 CONECT N5 3 C5X C4X HN5 CONECT C4X 4 C10 N5 O4X C4 CONECT O4X 2 C4X HO4X CONECT C4 3 C4X N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H9 1 C9 CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HO4X 1 O4X CONECT HN3 1 N3 END HET FED 89 HETNAM FED [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FED etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy- HETNAM 3 FED 5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tet HETNAM 4 FED rahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen dip HETNAM 5 FED hosphate (non-preferred name) FORMUL FED C27 H35 N9 O16 P2 RESIDUE FEE 126 CONECT N2 3 CAA C2 HN2 CONECT C3 4 C4 C2 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C1 4 C2 O1A H1 H1A CONECT CAX 4 CAW HAX HAXA HAXB CONECT CAW 4 CAX CAV HAW HAWA CONECT CAV 4 CAW CAU HAV HAVA CONECT CAU 4 CAV CAT HAU HAUA CONECT CAT 4 CAU CAS HAT HATA CONECT CAS 4 CAT CAR HAS HASA CONECT CAR 4 CAS CAQ HAR HARA CONECT CAQ 4 CAR CAP HAQ HAQA CONECT CAP 4 CAQ CAO HAP HAPA CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 4 CAO CAM HAN HANA CONECT CAM 4 CAN CAL HAM HAMA CONECT CAL 4 CAM CAK HAL HALA CONECT CAK 4 CAL CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH HAHA CONECT CAG 4 CAH CAF HAG HAGA CONECT CAF 4 CAG CAE HAF HAFA CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE CAC HAD HADA CONECT CAC 4 CAD CAB HAC HACA CONECT CAB 4 CAC CAA HAB HABA CONECT CAA 3 N2 CAB OAA CONECT OAA 1 CAA CONECT C2 4 N2 C3 C1 H2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H1AA CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H5M CONECT C6A 4 C5M O5A H6AA H6AB CONECT O5A 2 C6A HO5A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C2A HO2A CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1AA 1 C1A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HO5A 1 O5A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A END HET FEE 126 HETNAM FEE N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 FEE ,3-dihydroxyoctyl}tetracosanamide FORMUL FEE C39 H77 N1 O9 RESIDUE FEF 46 CONECT OAV 1 CAT CONECT CAT 3 OAV CAR NAU CONECT CAR 3 CAT CAS CAI CONECT CAS 3 CAR CAX CAW CONECT CAX 3 CAS CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAW HBA CONECT CAW 3 CAS CBA NAU CONECT NAU 3 CAT CAW HAU CONECT CAI 3 CAR CAG NAH CONECT CAG 3 CAI CAD NAJ CONECT CAD 3 CAG CAC CAE CONECT CAC 3 CAD CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAF HAB CONECT CAF 3 CAB CAE HAF CONECT CAE 3 CAD CAF NAH CONECT NAH 3 CAI CAE HN1 CONECT NAJ 2 CAG OAK CONECT OAK 2 NAJ CAL CONECT CAL 4 OAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM OAQ CAO HAN CONECT OAQ 2 CAN HAQ CONECT CAO 4 CAN OAP HAO1 HAO2 CONECT OAP 2 CAO HAP CONECT HAU 1 NAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 OAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP 1 OAP CONECT HN1 1 NAH END HET FEF 46 HETNAM FEF (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4 HETNAM 2 FEF -DIHYDROXYBUTYL]OXIME} FORMUL FEF C20 H19 N3 O4 RESIDUE FEG 60 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 2 C2 H25 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M H3MA H3MB CONECT C4 3 C3 C5 O3P CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 O28 O18 CONECT O28 1 C8 CONECT O18 2 C8 H20 CONECT O3P 2 C4 P1 CONECT P1 4 O3P O1P O2P O5S CONECT O1P 1 P1 CONECT O2P 2 P1 H24 CONECT O5S 2 P1 C5S CONECT C5S 4 O5S C4S H5S H5SA CONECT C4S 4 C5S C3S O4S H4S CONECT C3S 4 C4S O3S C2S H3S CONECT O3S 2 C3S HO3S CONECT C2S 4 C3S O2S C1S H2S CONECT O2S 2 C2S HO2S CONECT C1S 4 C2S O4S N9A H23 CONECT O4S 2 C4S C1S CONECT N9A 3 C1S C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A HN1A CONECT C2A 3 N1A N3A N2A CONECT N3A 2 C4A C2A CONECT N2A 3 C2A HN2A HN2B CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT HO3S 1 O3S CONECT H2S 1 C2S CONECT HO2S 1 O2S CONECT H8A 1 C8A CONECT HN1A 1 N1A CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT H20 1 O18 CONECT H23 1 C1S xxCONECT H24 1 O2P CONECT H25 1 O2 END HET FEG 60 HETNAM FEG 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyr HETNAM 2 FEG idin-4-yl]oxy}(hydroxy)phosphoryl]guanosine FORMUL FEG C19 H23 N6 O11 P1 RESIDUE FEL 10 CONECT FE 3 O1 O2 O3 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT O3 3 FE HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET FEL 10 HETNAM FEL HYDRATED FE FORMUL FEL Fe1 H6 O3 3+ RESIDUE FEM 37 CONECT C1 4 FE C2 C5 C11 CONECT C2 4 FE C1 C3 H2 CONECT C3 4 FE C2 C4 H3 CONECT C4 4 FE C3 C5 H4 CONECT C5 4 FE C1 C4 H5 CONECT C6 4 FE C7 C10 H6 CONECT C7 4 FE C6 C8 H7 CONECT C8 4 FE C7 C9 H8 CONECT C9 4 FE C8 C10 H9 CONECT C10 4 FE C6 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 C15 O18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 N13 C16 O19 CONECT O18 1 C14 CONECT O19 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET FEM 37 HETNAM FEM N-(2-FERROCENYLETHYL)MALEIMIDE FORMUL FEM C16 H17 Fe1 N1 O2 RESIDUE FEN 62 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O N CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C1' 3 C2' C6' N CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O 1 C15 CONECT N 3 C15 C1' HN CONECT O4' 2 C4' HO4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HO4' 1 O4' END HET FEN 62 HETNAM FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE FORMUL FEN C26 H33 N1 O2 RESIDUE FEO 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2 FE1 FE2 END HET FEO 3 HETNAM FEO MU-OXO-DIIRON FORMUL FEO Fe2 O1 RESIDUE FEP 50 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C13 HC41 HC42 CONECT C5 4 C9 F1 F2 P1 CONECT C6 3 C1 C7 C11 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C16 F3 F4 P2 CONECT C13 3 C4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F1 1 C5 CONECT F2 1 C5 CONECT P1 4 C5 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT F3 1 C12 CONECT F4 1 C12 CONECT P2 4 C12 OP4 OP5 OP6 CONECT OP4 1 P2 CONECT OP5 2 P2 HO5 CONECT OP6 2 P2 HO6 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP3 xxCONECT HO5 1 OP5 xxCONECT HO6 1 OP6 END HET FEP 50 HETNAM FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PH HETNAM 2 FEP ENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID FORMUL FEP C18 H20 F4 O6 P2 RESIDUE FER 24 CONECT C4 3 C5 C3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C7 CONECT C10 4 O3 H101 H102 H103 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O4 2 C4 HO4 CONECT O3 2 C3 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET FER 24 HETSYN FER FERULIC ACID HETNAM FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID FORMUL FER C10 H10 O4 RESIDUE FES 4 CONECT FE1 2 S1 S2 CONECT FE2 2 S1 S2 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 END HET FES 4 HETNAM FES FE2/S2 (INORGANIC) CLUSTER FORMUL FES Fe2 S2 RESIDUE FEX 75 CONECT C26 4 O2 H261 H262 H263 CONECT O2 2 C26 C25 CONECT C25 3 O2 O3 C24 CONECT O3 1 C25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C21 H231 H232 CONECT C21 3 C23 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C22 N2 CONECT C22 3 C21 C17 H22 CONECT N2 3 C17 C15 C16 CONECT C15 4 N2 C12 H151 H152 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C14 C10 C6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C6 3 C9 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 H8 CONECT C1 3 C8 C4 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C6 C4 H5 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22A H23 CONECT C3 4 N1 H31A H32A H33 CONECT C16 3 N2 O1 C27 CONECT O1 1 C16 CONECT C27 4 C16 C28 C32 HC1 CONECT C28 4 C27 C29 H28 HC6 CONECT C29 4 C28 C30 H29 HC5 CONECT C30 4 C29 C31 H30 HC4 CONECT C31 4 C30 C32 H31 HC3 CONECT C32 4 C27 C31 H32 HC2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HC1 1 C27 CONECT HC2 1 C32 CONECT HC3 1 C31 CONECT HC4 1 C30 CONECT HC5 1 C29 CONECT HC6 1 C28 END HET FEX 75 HETSYN FEX FEXARAMINE HETNAM FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BI HETNAM 2 FEX PHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE FORMUL FEX C32 H38 N2 O3 RESIDUE FF0 48 CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C40 H14 H14A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C14 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H2 1 N11 CONECT H1 1 N20 END HET FF0 48 HETNAM FF0 (2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan HETNAM 2 FF0 -2-ol FORMUL FF0 C19 H26 N2 O1 RESIDUE FF3 17 CONECT N4 3 C1 HN41 HN42 CONECT C1 3 N4 S1 N1 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 S1 N2 C3 CONECT C3 4 C2 F1 F2 S2 CONECT F1 1 C3 CONECT F2 1 C3 CONECT S2 4 C3 O1 O2 N3 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N3 3 S2 HN31 HN32 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET FF3 17 HETNAM FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESU HETNAM 2 FF3 LFONAMIDE FORMUL FF3 C3 H4 F2 N4 O2 S2 RESIDUE FFA 49 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 C7 C19 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C17 C18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C6 H191 H192 H193 CONECT O3 1 C3 CONECT O17 2 C17 HO17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HO17 1 O17 END HET FFA 49 HETSYN FFA EPI-TESTOSTERONE HETNAM FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN HETNAM 2 FFA -3-ONE FORMUL FFA C19 H28 O2 RESIDUE FFB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F21 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 F23 CONECT C19 3 C18 C20 F24 CONECT C20 3 C15 C19 F25 CONECT F21 1 C16 CONECT F22 1 C17 CONECT F23 1 C18 CONECT F24 1 C19 CONECT F25 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 END HET FFB 34 HETNAM FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FFB C14 H9 F5 N2 O3 S1 RESIDUE FFC 44 CONECT O1A 2 C1A H1 CONECT C1A 4 O1A C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A H6AA CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B H6BA CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT HO6B 1 O6B CONECT H1 1 O1A END HET FFC 44 HETNAM FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE FORMUL FFC C12 H21 F1 O10 RESIDUE FFD 33 CONECT O3P 2 P HOP3 CONECT C 3 C1 C6 H CONECT C1 3 C F C3 CONECT F 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C C5 C1' CONECT C1' 4 C6 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O2P O1P CONECT O2P 2 P HOP2 CONECT O1P 1 P xxCONECT HOP3 1 O3P CONECT H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET FFD 33 HETNAM FFD (1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phospho HETNAM 2 FFD no-D-erythro-pentitol FORMUL FFD C11 H14 F1 O6 P1 RESIDUE FFF 52 CONECT PA 4 O1A O2A O5A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5A 2 PA C1 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT O3B 2 PB HOB3 CONECT C1 4 O5A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 H121 H122 H123 CONECT C15 4 C11 H151 H152 H153 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 C3 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET FFF 52 HETNAM FFF TRIFLUOROFURNESYL DIPHOSPHATE FORMUL FFF C15 H25 F3 O7 P2 RESIDUE FFG 73 CONECT C13 3 C5 C6 C14 CONECT C18 3 C12 C9 N35 CONECT C17 3 C8 C14 C31 CONECT C16 3 C20 C21 C25 CONECT C15 3 C22 C12 C7 CONECT C19 3 C11 C10 N38 CONECT C20 3 C16 C23 N35 CONECT C21 3 C16 C32 N33 CONECT C22 3 C15 N34 N36 CONECT C23 3 C20 N38 O40 CONECT C24 3 N36 N37 O41 CONECT C11 3 C19 C6 H11 CONECT C12 3 C18 C15 H12 CONECT C27 4 C25 N38 H27 H27A CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C8 H2 CONECT C3 3 C7 C9 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C13 C10 H5 CONECT C6 3 C13 C11 H6 CONECT C7 3 C15 C3 H7 CONECT C8 3 C17 C2 H8 CONECT C9 3 C18 C3 H9 CONECT C10 3 C19 C5 H10 CONECT C14 3 C13 C17 C4 CONECT C25 4 C16 C27 H25 H25A CONECT C26 4 C28 C30 H26 H26A CONECT C28 4 C26 N39 H28 H28A CONECT C29 4 C30 N39 H29 H29A CONECT C30 4 C26 C29 O42 H30 CONECT C31 4 C17 N39 H31 H31A CONECT C32 4 C21 F43 F44 F45 CONECT N33 2 C21 N35 CONECT N34 2 C22 N37 CONECT N35 3 C18 C20 N33 CONECT N36 3 C22 C24 HN36 CONECT N37 3 C24 N34 HN37 CONECT N38 3 C19 C23 C27 CONECT N39 3 C28 C29 C31 CONECT O40 1 C23 CONECT O41 1 C24 CONECT O42 2 C30 HO42 CONECT F43 1 C32 CONECT F44 1 C32 CONECT F45 1 C32 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN36 1 N36 CONECT HN37 1 N37 CONECT HO42 1 O42 END HET FFG 73 HETSYN FFG 6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4 HETSYN 2 FFG -yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phen HETSYN 3 FFG yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[ HETSYN 4 FFG 3,4-c]pyridin-7-one HETNAM FFG (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4- HETNAM 2 FFG yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)pheny HETNAM 3 FFG l)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]py HETNAM 4 FFG ridin-7(4h)-one FORMUL FFG C32 H28 F3 N7 O3 RESIDUE FFM 29 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 C3 SG H1 CONECT O1 2 C2 HO1 CONECT P1 4 C2 O2 O3 O4 CONECT C2 4 C1 O1 P1 H20 CONECT O2 2 P1 HO2 CONECT C3 4 C1 H3 H3A H3B CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 C1 CB CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H20 1 C2 xxCONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 xxCONECT HO4 1 O4 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET FFM 29 HETNAM FFM S-[(1R,2R)-2-hydroxy-1-methyl-2-phosphonoethyl]-L-cyste HETNAM 2 FFM ine FORMUL FFM C6 H14 N1 O6 P1 S1 RESIDUE FFO 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 H22 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C5A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H23 CONECT N8 3 C7 C8A H24 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT C5A 3 N5 O5B H5A CONECT O5B 1 C5A CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT H5A 1 C5A CONECT H22 1 N3 CONECT H23 1 C7 CONECT H24 1 N8 END HET FFO 57 HETSYN FFO [6S]-5-FORMYL-TETRAHYDROFOLATE; 6S-FOLINIC ACID HETNAM FFO N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahyd HETNAM 2 FFO ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL FFO C20 H23 N7 O7 RESIDUE FFP 13 CONECT F1 1 C6 CONECT C6 3 F1 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 F2 C1 CONECT F2 1 C2 CONECT C1 3 C6 C2 O CONECT O 2 C1 HO CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO 1 O END HET FFP 13 HETNAM FFP 2,6-DIFLUOROPHENOL FORMUL FFP C6 H4 F2 O1 RESIDUE FFQ 17 CONECT C1 4 C2 C3 H H3B CONECT O1 2 C2 H2 CONECT P1 4 C2 O2 O3 O4 CONECT C2 4 C1 O1 P1 H1 CONECT O2 2 P1 HO1 CONECT C3 4 C1 H20 HO2 H3 CONECT O3 1 P1 CONECT O4 2 P1 H3A CONECT H 1 C1 CONECT H2 1 O1 CONECT H1 1 C2 xxCONECT HO1 1 O2 CONECT H20 1 C3 CONECT HO2 1 C3 CONECT H3 1 C3 xxCONECT H3A 1 O4 CONECT H3B 1 C1 END HET FFQ 17 HETSYN FFQ Fosfomycin, bound form HETNAM FFQ [(1R)-1-hydroxypropyl]phosphonic acid FORMUL FFQ C3 H9 O4 P1 RESIDUE FFT 47 CONECT O3 2 P H1 CONECT P 4 O3 O1 O2 O CONECT O1 2 P H2 CONECT O2 1 P CONECT O 2 P C14 CONECT C14 4 O C13 H3 H4 CONECT C13 3 C14 C11 H5 CONECT C11 3 C13 C12 C10 CONECT C12 4 C11 H6 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 3 C9 C6 H13 CONECT C6 3 C8 C7 C5 CONECT C7 4 C6 H14 H15 H16 CONECT C5 4 C6 C4 H17 H18 CONECT C4 4 C5 C3 H19 H20 CONECT C3 3 C4 C1 H21 CONECT C1 3 C3 C2 C CONECT C2 4 C1 H22 H23 H24 CONECT C 4 C1 H25 H26 H27 CONECT H1 1 O3 CONECT H2 1 O1 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C2 CONECT H25 1 C CONECT H26 1 C CONECT H27 1 C END HET FFT 47 HETSYN FFT farnesyl monophosphate HETNAM FFT (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr HETNAM 2 FFT ogen phosphate FORMUL FFT C15 H27 O4 P1 RESIDUE FFX 19 CONECT F1 1 C1 CONECT C1 4 F1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 F5 O5 H5 CONECT F5 1 C5 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 END HET FFX 19 HETNAM FFX (2R,3S,5R,6S)-2,6-DIFLUOROOXANE-3,4,5-TRIOL FORMUL FFX C5 H8 F2 O4 RESIDUE FG1 53 CONECT O30 2 C27 H30 CONECT C27 3 O30 O28 C26 CONECT O28 1 C27 CONECT C26 3 C27 O29 N25 CONECT O29 1 C26 CONECT N25 3 C26 C22 H25 CONECT C22 3 N25 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C22 C20 H21 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 N16 H171 H172 CONECT N16 3 C17 C12 H16 CONECT C12 3 N16 O13 C11 CONECT O13 1 C12 CONECT C11 4 C12 N10 C14 H11 CONECT N10 3 C11 C8 H10 CONECT C8 3 N10 O9 C7 CONECT O9 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 N5 H61 H62 CONECT N5 3 C6 C3 HN5 CONECT C3 3 N5 O4 C2 CONECT O4 1 C3 CONECT C2 4 C3 BR1 H21A H22 CONECT BR1 1 C2 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT H30 1 O30 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN5 1 N5 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 END HET FG1 53 HETNAM FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-H HETNAM 2 FG1 YDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID FORMUL FG1 C18 H23 Br1 N4 O7 RESIDUE FG2 39 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT OAC 1 CAQ CONECT OAD 1 SAX CONECT OAE 1 SAX CONECT CAF 3 CAG CAR HAF CONECT CAG 3 CAF CAT HAG CONECT CAH 3 CAI CAS HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 NAM CAR HAJ CONECT CAK 3 CAS CAV HAK CONECT CAL 3 CAU CAV HAL CONECT NAM 2 CAJ CAT CONECT NAN 3 CAQ SAX HNAN CONECT NAO 3 CAU CAW HNAO CONECT OAP 2 CAA CAS CONECT CAQ 3 OAC NAN CAU CONECT CAR 3 CAB CAF CAJ CONECT CAS 3 CAH CAK OAP CONECT CAT 3 CAG NAM SAX CONECT CAU 3 CAL NAO CAQ CONECT CAV 3 CAK CAL CAW CONECT CAW 3 CAI NAO CAV CONECT SAX 4 OAD OAE NAN CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET FG2 39 HETNAM FG2 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole- HETNAM 2 FG2 2-carboxamide FORMUL FG2 C16 H15 N3 O4 S1 RESIDUE FG3 45 CONECT C 3 O CA OXT CONECT N 3 CA CAX CAZ CONECT O 2 C HO CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT CAB 4 CAU HAB HABA HABB CONECT OAD 1 CAT CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAK CAV HAJ CONECT CAK 3 CAJ CAZ HAK CONECT CAL 3 NAP CAU HAL CONECT CAM 3 CAV CAY HAM CONECT CAN 3 CAX CAY HAN CONECT NAP 2 CAL CAW CONECT NAQ 3 CAT SBB HNAQ CONECT OAR 2 CAA CAV CONECT CAT 3 OAD NAQ CAX CONECT CAU 3 CAB CAH CAL CONECT CAV 3 CAJ CAM OAR CONECT CAW 3 CAI NAP SBB CONECT CAX 3 N CAN CAT CONECT CAY 3 CAM CAN CAZ CONECT CAZ 3 N CAK CAY CONECT SBB 4 OAE OAF NAQ CAW CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAQ 1 NAQ END HET FG3 45 HETNAM FG3 (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl HETNAM 2 FG3 }-1H-indol-1-yl)acetic acid FORMUL FG3 C18 H17 N3 O6 S1 RESIDUE FG4 45 CONECT C 3 O CA OXT CONECT N 3 CA CAW CBA CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAP HAAA HAAB HAAC CONECT OAC 1 CAT CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CAU HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 3 CAF CAZ HAI CONECT CAJ 3 CAG CBA HAJ CONECT CAK 3 CAU CAY HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAW CAY HAM CONECT CAN 4 OAQ CAV HAN HANA CONECT OAP 2 CAA CAU CONECT OAQ 2 CAN CAT CONECT OAR 2 CAV CAZ CONECT CAT 3 OAC OAQ CAW CONECT CAU 3 CAG CAK OAP CONECT CAV 3 CAL CAN OAR CONECT CAW 3 N CAM CAT CONECT CAX 3 CAH CAL CAZ CONECT CAY 3 CAK CAM CBA CONECT CAZ 3 CAI OAR CAX CONECT CBA 3 N CAJ CAY CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HOXT 1 OXT END HET FG4 45 HETNAM FG4 {2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-in HETNAM 2 FG4 dol-1-yl}acetic acid FORMUL FG4 C21 H17 N1 O6 RESIDUE FG5 47 CONECT C 3 O CA OXT CONECT N 3 CA CAV CBA CONECT O 2 C HO CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT OAC 1 SBC CONECT OAD 1 SBC CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAJ HAG CONECT CAH 3 CAK CAU HAH CONECT CAI 3 CAF CAX HAI CONECT CAJ 3 CAG CAZ HAJ CONECT CAK 3 CAH CBA HAK CONECT CAL 3 CAU CAY HAL CONECT CAM 3 CAV CAY HAM CONECT CAN 3 CAW CAX HAN CONECT CAO 4 NAQ CAV HAO HAOA CONECT NAQ 3 CAO SBC HNAQ CONECT OAR 2 CAA CAU CONECT OAS 2 CAW CAZ CONECT CAU 3 CAH CAL OAR CONECT CAV 3 N CAM CAO CONECT CAW 3 CAN OAS SBC CONECT CAX 3 CAI CAN CAZ CONECT CAY 3 CAL CAM CBA CONECT CAZ 3 CAJ OAS CAX CONECT CBA 3 N CAK CAY CONECT SBC 4 OAC OAD NAQ CAW CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ END HET FG5 47 HETNAM FG5 (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy HETNAM 2 FG5 -1H-indol-1-yl)acetic acid FORMUL FG5 C20 H18 N2 O6 S1 RESIDUE FG6 46 CONECT C 3 O CA OXT CONECT N 3 CA CAX CBB CONECT O 2 C HO CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT OAC 1 CAU CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAK HAH CONECT CAI 3 CAL CAV HAI CONECT CAJ 3 CAG CAY HAJ CONECT CAK 3 CAH CBA HAK CONECT CAL 3 CAI CBB HAL CONECT CAM 3 CAV CAZ HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 3 CAX CAZ HAO CONECT NAQ 3 CAU SBD HNAQ CONECT OAR 2 CAA CAV CONECT OAS 2 CAW CBA CONECT CAU 3 OAC NAQ CAX CONECT CAV 3 CAI CAM OAR CONECT CAW 3 CAN OAS SBD CONECT CAX 3 N CAO CAU CONECT CAY 3 CAJ CAN CBA CONECT CAZ 3 CAM CAO CBB CONECT CBA 3 CAK OAS CAY CONECT CBB 3 N CAL CAZ CONECT SBD 4 OAD OAE NAQ CAW CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAQ 1 NAQ END HET FG6 46 HETNAM FG6 {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H- HETNAM 2 FG6 indol-1-yl}acetic acid FORMUL FG6 C20 H16 N2 O7 S1 RESIDUE FG7 23 CONECT C1 3 N2 C3 C11 CONECT N2 3 C1 HN2 HN2A CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 O6 O12 CONECT O6 2 C5 C7 CONECT C7 4 O6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C4 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C1 C10 H11 CONECT O12 1 C5 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET FG7 23 HETNAM FG7 ethyl 3-aminobenzoate FORMUL FG7 C9 H11 N1 O2 RESIDUE FGA 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET FGA 19 HETSYN FGA D-GLUTAMIC ACID HETNAM FGA GAMMA-D-GLUTAMIC ACID FORMUL FGA C5 H9 N1 O4 RESIDUE FGG 65 CONECT C01 4 O01 C02 H01 H01A CONECT F01 1 C02 CONECT O01 2 C01 P02 CONECT C02 3 C01 F01 C03 CONECT P02 4 O01 O03 O06 O07 CONECT C03 3 C02 C04 C16 CONECT O03 2 P02 P04 CONECT C04 4 C03 C05 H04 H04A CONECT P04 4 O03 O05 O08 O09 CONECT C05 4 C04 C06 H05 H05A CONECT O05 1 P04 CONECT C06 3 C05 C07 H06 CONECT O06 1 P02 CONECT C07 3 C06 C08 C17 CONECT O07 2 P02 HO07 CONECT C08 4 C07 C09 H08 H08A CONECT O08 2 P04 HO08 CONECT C09 4 C08 C10 H09 H09A CONECT O09 2 P04 HO09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 C20 CONECT C16 4 C03 H16 H16A H16B CONECT C17 4 C07 H17 H17A H17B CONECT C18 4 C11 H18 H18A H18B CONECT C19 4 C15 H19 H19A H19B CONECT C20 4 C15 H20 H20A H20B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 xxCONECT HO07 1 O07 CONECT H08 1 C08 CONECT H08A 1 C08 xxCONECT HO08 1 O08 CONECT H09 1 C09 CONECT H09A 1 C09 xxCONECT HO09 1 O09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET FGG 65 HETSYN FGG 2-fluoro-geranylgeranyl diphosphate HETNAM FGG (2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6, HETNAM 2 FGG 10,14-tetraen-1-yl trihydrogen diphosphate FORMUL FGG C20 H35 F1 O7 P2 RESIDUE FGL 13 CONECT N 3 CA H2 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT OG2 1 CB CONECT CB 3 CA OG1 OG2 CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET FGL 13 HETNAM FGL 2-AMINOPROPANEDIOIC ACID FORMUL FGL C3 H5 N1 O4 RESIDUE FGM 60 CONECT CBU 4 CBV HBU HBUA HBUB CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB HCBA CONECT CCC 4 CCB CCD HCC HCCA CONECT CCD 4 CCC CCE HCD HCDA CONECT CCE 4 CCD OCF CCG HCE CONECT OCF 2 CCE HOCF CONECT CCG 4 CCE CCH CCQ HCG CONECT CCH 4 CCG CCI HCH HCHA CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ CCL HCK HCKA CONECT CCL 4 CCK CCM HCL HCLA CONECT CCM 4 CCL HCM HCMA HCMB CONECT CCQ 3 CCG OCR OCS CONECT OCR 1 CCQ CONECT OCS 2 CCQ HOCS CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBUB 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCE 1 CCE CONECT HOCF 1 OCF CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCJA 1 CCJ CONECT HCK 1 CCK CONECT HCKA 1 CCK CONECT HCL 1 CCL CONECT HCLA 1 CCL CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HCMB 1 CCM CONECT HOCS 1 OCS END HET FGM 60 HETNAM FGM (2R,3R)-2-hexyl-3-hydroxytridecanoic acid FORMUL FGM C19 H38 O3 RESIDUE FGP 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 OG2 HB CONECT OG1 2 CB HOG CONECT OG2 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT P 4 OG2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOG 1 OG1 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HXT 1 OXT END HET FGP 20 HETNAM FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID FORMUL FGP C3 H8 N1 O7 P1 RESIDUE FGR 35 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 HN19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 C19 HN24 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 HO16 CONECT O17 1 P15 CONECT O18 2 P15 HO18 CONECT C19 3 N24 O20 H19 CONECT O20 1 C19 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN24 1 N24 xxCONECT HO16 1 O16 xxCONECT HO18 1 O18 CONECT H19 1 C19 END HET FGR 35 HETNAM FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAM HETNAM 2 FGR INE FORMUL FGR C8 H15 N2 O9 P1 RESIDUE FGS 37 CONECT O18 2 P15 H18 CONECT P15 4 O18 O16 O17 O12 CONECT O16 2 P15 H16 CONECT O17 1 P15 CONECT O12 2 P15 C10 CONECT C10 4 O12 C7 H101 H102 CONECT C7 4 C10 O4 C1 H7 CONECT O4 2 C7 H4 CONECT C1 4 C7 O6 C2 H1 CONECT O6 2 C1 H6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 H8 CONECT C3 4 C2 C19 N19 H3 CONECT C19 4 C3 O20 H191 H192 CONECT O20 2 C19 H20 CONECT N19 3 C3 C21 H19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 xxCONECT H18 1 O18 xxCONECT H16 1 O16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H4 1 O4 CONECT H1 1 C1 CONECT H6 1 O6 CONECT H2 1 C2 CONECT H8 1 O8 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H19 1 N19 CONECT H20 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FGS 37 HETNAM FGS 5-(ACETYLAMINO)-5-DEOXY-1-O-PHOSPHONO-L-IDITOL FORMUL FGS C8 H18 N1 O9 P1 RESIDUE FH3 49 CONECT CL 1 C02 CONECT C02 3 CL C03 C17 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C16 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 N15 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 N10 H09 CONECT N10 3 C09 C11 N12 CONECT C11 4 N10 H111 H112 H113 CONECT N12 2 N10 C13 CONECT C13 3 C08 N12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT N15 2 C07 C16 CONECT C16 3 C05 N15 C17 CONECT C17 3 C02 C16 N18 CONECT N18 3 C17 C19 C27 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 C26 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 H241 H242 H243 CONECT O25 1 C23 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 N18 C26 H271 H272 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET FH3 49 HETNAM FH3 (S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H HETNAM 2 FH3 -imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acet HETNAM 3 FH3 amide FORMUL FH3 C18 H22 Cl1 N7 O1 RESIDUE FH5 46 CONECT CL 1 C02 CONECT C02 3 CL C03 C17 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C16 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 N15 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 N10 H09 CONECT N10 3 C09 C11 N12 CONECT C11 4 N10 H111 H112 H113 CONECT N12 2 N10 C13 CONECT C13 3 C08 N12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT N15 2 C07 C16 CONECT C16 3 C05 N15 C17 CONECT C17 3 C02 C16 N18 CONECT N18 3 C17 C19 C26 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 N21 C25 H20 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H231 H232 H233 CONECT O24 1 C22 CONECT C25 4 C20 C26 H251 H252 CONECT C26 4 N18 C25 H261 H262 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FH5 46 HETNAM FH5 (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H- HETNAM 2 FH5 imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide FORMUL FH5 C17 H20 Cl1 N7 O1 RESIDUE FH7 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD OZ CZ CONECT OZ 2 NE H11 CONECT CZ 3 NE OH HZ CONECT OH 1 CZ CONECT C 3 CA O OX0 CONECT O 1 C CONECT OX0 2 C HX0 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HZ 1 CZ CONECT HX0 1 OX0 CONECT H11 1 OZ END HET FH7 24 HETNAM FH7 N^5^-formyl-N^5^-hydroxy-D-ornithine FORMUL FH7 C6 H12 N2 O4 RESIDUE FHA 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB F1A H3A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET FHA 48 HETNAM FHA 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy HETNAM 2 FHA )phosphoryl]methyl}(hydroxy)phosphoryl]adenosine FORMUL FHA C11 H17 F1 N5 O11 P3 RESIDUE FHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 F3 C4 CONECT F3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET FHB 16 HETNAM FHB 3-FLUORO-4-HYDROXYBENZOIC ACID FORMUL FHB C7 H5 F1 O3 RESIDUE FHC 19 CONECT C1 3 C7 C6 C2 CONECT C7 3 C1 C8 HC7 CONECT C8 3 C7 C9 F1 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT O2 1 C9 CONECT F1 1 C8 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 HO1 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C1 C3 HC2 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC2 1 C2 END HET FHC 19 HETSYN FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE HETNAM FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE FORMUL FHC C9 H6 F1 O3 1- RESIDUE FHF 55 CONECT C 3 O CA CAY CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 4 CAN HAA HAAA HAAB CONECT OAD 1 CAI CONECT OAE 1 CAT CONECT OAG 2 NBA HOAG CONECT FAH 1 CAV CONECT CAI 3 OAD NBA HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAK CAW HAM CONECT CAN 4 CAA CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAY HAP HAPA CONECT CAQ 4 CAY NBA HAQ HAQA CONECT NAR 3 CAT CAW HNAR CONECT CAT 3 N OAE NAR CONECT CAV 3 FAH CAL CAW CONECT CAW 3 CAM NAR CAV CONECT CAY 4 C CAP CAQ HAY CONECT NBA 3 OAG CAI CAQ CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR CONECT HAY 1 CAY CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET FHF 55 HETNAM FHF N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methy HETNAM 2 FHF l-3-oxohexyl)-N-hydroxyformamide FORMUL FHF C19 H28 F1 N3 O4 RESIDUE FHG 49 CONECT P1 4 O1A O2A O3A O5' CONECT O1A 2 P1 H1 CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT P2 4 O3A O1B O2B C3B CONECT O1B 1 P2 CONECT O2B 2 P2 H2 CONECT C3B 4 P2 F2B P3 H3 CONECT F2B 1 C3B CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 H4 CONECT O2G 2 P3 H5 CONECT O3G 1 P3 CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H9 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H10 H11 CONECT N1 3 C2 C6 H12 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H13 CONECT C2' 4 C1' C3' H14 H15 CONECT C3' 4 C4' C2' O3' H16 CONECT O3' 2 C3' H17 CONECT H1 1 O1A CONECT H2 1 O2B CONECT H3 1 C3B CONECT H4 1 O1G CONECT H5 1 O2G CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C1' CONECT H10 1 N2 CONECT H11 1 N2 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C2' CONECT H15 1 C2' CONECT H16 1 C3' CONECT H17 1 O3' END HET FHG 49 HETNAM FHG 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl]( HETNAM 2 FHG hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL FHG C11 H17 F1 N5 O12 P3 RESIDUE FHI 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ IAS CAK CONECT IAS 1 CAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAL 1 OAL END HET FHI 26 HETSYN FHI IODODIFLUNISAL HETNAM FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXY HETNAM 2 FHI LIC ACID FORMUL FHI C13 H7 F2 I1 O3 RESIDUE FHL 38 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 NZ CONECT C5 4 C4 O3 H5C1 H5C2 CONECT O3 2 C5 H3 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 O2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 O3 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET FHL 38 HETSYN FHL 2-AMINO-6-(3-CARBOXY-1-HYDROXYMETHYL-PROPYLIDENEAMINO)- HETSYN 2 FHL HEXANOIC ACID HETNAM FHL (E)-N~6~-[3-CARBOXY-1-(HYDROXYMETHYL)PROPYLIDENE]-L-LYS HETNAM 2 FHL INE FORMUL FHL C11 H20 N2 O5 RESIDUE FHM 42 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F19 C20 CONECT F19 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N8 C4 CONECT N8 3 C3 O2 O1 CONECT O2 1 N8 CONECT O1 1 N8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F3 F1 CONECT F2 1 C7 CONECT F3 1 C7 CONECT F1 1 C7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET FHM 42 HETNAM FHM S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-( HETNAM 2 FHM TRIFLUOROMETHYL)PHENYL]PROPANAMIDE FORMUL FHM C17 H14 F4 N2 O5 RESIDUE FHN 29 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C7 N H5 CONECT C7 4 C5 O7 H71C H72C CONECT O7 2 C7 H7 CONECT N 4 C5 C1 HN1 HN2 CONECT C1 4 C2 N C6 H1 CONECT C6 4 C1 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H7 1 O7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET FHN 29 HETNAM FHN (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PI HETNAM 2 FHN PERIDINIUM FORMUL FHN C7 H16 N1 O5 1+ RESIDUE FHO 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD OZ CZ CONECT OZ 2 NE H2 CONECT CZ 3 NE OH HZ CONECT OH 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HZ 1 CZ CONECT HOT 1 OXT CONECT H2 1 OZ END HET FHO 24 HETNAM FHO N^5^-FORMYL-N^5^-HYDROXY-L-ORNITHINE FORMUL FHO C6 H12 N2 O4 RESIDUE FHP 47 CONECT C1 4 C2 O1 PA H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 4 C3 H151 H152 H153 CONECT O1 2 C1 HO1 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT PA 4 C1 O1A O2A O3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO1 1 O1 xxCONECT HOA2 1 O2A xxCONECT HOA3 1 O3A END HET FHP 47 HETSYN FHP FARNESYL HYDROXYPHOSPHONATE HETNAM FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHON HETNAM 2 FHP IC ACID FORMUL FHP C15 H27 O4 P1 RESIDUE FHU 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 4 C4 C6 C1' F5 CONECT C6 4 N1 C5 O6 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT F5 1 C5 CONECT O6 2 C6 HO6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO6 1 O6 END HET FHU 37 HETNAM FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-MONOPHOSPHA HETNAM 2 FHU TE FORMUL FHU C9 H14 F1 N2 O10 P1 RESIDUE FI0 44 CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H2 1 N11 CONECT H1 1 N20 END HET FI0 44 HETNAM FI0 (2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylb HETNAM 2 FI0 utan-2-ol FORMUL FI0 C15 H26 N2 O1 RESIDUE FI1 68 CONECT C1 3 C3 C8 H1 CONECT C2 3 C4 C7 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C7 C9 H5 CONECT C6 3 C8 C10 H6 CONECT C7 3 C2 C5 C8 CONECT C8 3 C1 C6 C7 CONECT C9 3 C3 C5 S38 CONECT C10 3 C4 C6 CL39 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C15 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C25 N29 CONECT C15 3 C12 N29 O33 CONECT C16 3 C26 N30 O34 CONECT C17 3 C28 N31 O35 CONECT C18 4 C19 C21 H18 H18A CONECT C19 4 C18 C26 H19 H19A CONECT C20 4 C25 C27 H20 H20A CONECT C21 4 C18 N30 H21 H21A CONECT C22 4 C25 N31 H22 H22A CONECT C23 4 C27 N29 H23 H23A CONECT C24 4 C27 N31 H24 H24A CONECT C25 4 C14 C20 C22 H25 CONECT C26 4 C16 C19 N32 H26 CONECT C27 4 C20 C23 C24 H27 CONECT C28 4 C17 N30 H28 H28A CONECT N29 3 C14 C15 C23 CONECT N30 3 C16 C21 C28 CONECT N31 3 C17 C22 C24 CONECT N32 3 C26 S38 HN32 CONECT O33 1 C15 CONECT O34 1 C16 CONECT O35 1 C17 CONECT O36 1 S38 CONECT O37 1 S38 CONECT S38 4 C9 N32 O36 O37 CONECT CL39 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN32 1 N32 END HET FI1 68 HETNAM FI1 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihyd HETNAM 2 FI1 ro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H) HETNAM 3 FI1 -yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide FORMUL FI1 C28 H29 Cl1 N4 O5 S1 RESIDUE FI4 46 CONECT FAD 1 CAU CONECT CAU 3 FAD CAL CAX CONECT CAL 3 CAU CAT HAL CONECT CAT 3 CAL FAC CAH CONECT FAC 1 CAT CONECT CAH 3 CAT CAK HAH CONECT CAK 3 CAH CAX HAK CONECT CAX 3 CAU CAK OAS CONECT OAS 2 CAX CAW CONECT CAW 3 OAS NAP NAO CONECT NAP 2 CAW CBB CONECT NAO 2 CAW CAZ CONECT CAZ 3 NAO NAQ CBC CONECT NAQ 3 CAZ CAM HNAQ CONECT CAM 4 NAQ CBD HAM HAMA CONECT CBD 4 CAM OAB CAA HBD CONECT OAB 2 CBD HOAB CONECT CAA 4 CBD HAA HAAA HAAB CONECT CBC 3 CAZ CBB CBA CONECT CBB 3 NAP CBC NAR CONECT NAR 3 CBB NAN H16 CONECT NAN 2 NAR CBA CONECT CBA 3 CBC NAN CAY CONECT CAY 3 CBA CAV CAJ CONECT CAV 3 CAY CLAE CAI CONECT CLAE 1 CAV CONECT CAJ 3 CAY CAG HAJ CONECT CAG 3 CAJ CAF HAG CONECT CAF 3 CAG CAI HAF CONECT CAI 3 CAV CAF HAI CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HNAQ 1 NAQ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HBD 1 CBD CONECT HOAB 1 OAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT H16 1 NAR END HET FI4 46 HETNAM FI4 (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H- HETNAM 2 FI4 pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol FORMUL FI4 C20 H16 Cl1 F2 N5 O2 RESIDUE FIB 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 I1 C2 CONECT I1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET FIB 12 HETNAM FIB 1,2,3,4,5-pentafluoro-6-iodobenzene FORMUL FIB C6 F5 I1 RESIDUE FIC 19 CONECT O12 2 C10 HO12 CONECT C10 3 O12 O11 C2 CONECT O11 1 C10 CONECT C2 3 C10 N1 C3 CONECT N1 3 C2 C8 HN1 CONECT C3 3 C2 C9 H3 CONECT C9 3 C3 C4 C8 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 F14 C6 CONECT F14 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C9 C7 CONECT HO12 1 O12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET FIC 19 HETNAM FIC 5-fluoroindole-2-carboxylic acid FORMUL FIC C9 H6 F1 N1 O2 RESIDUE FID 30 CONECT C2I 3 N4 N1I O3I CONECT N4 3 C2I C5 H4 CONECT C5 3 N4 C7I O6I CONECT C7I 4 C5 C12 C8I N1I CONECT C12 3 C7I C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F17 C15 CONECT F17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C19 C8I H9 CONECT C19 3 C9 N21 O20 CONECT N21 3 C19 H211 H212 CONECT O20 1 C19 CONECT C8I 4 C7I C9 H8I1 H8I2 CONECT N1I 3 C2I C7I H1I CONECT O6I 1 C5 CONECT O3I 1 C2I CONECT H4 1 N4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I CONECT H1I 1 N1I END HET FID 30 HETSYN FID FIDARESTAT HETNAM FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FID ZOLIDINE]-2',5'-DIONE FORMUL FID C12 H10 F1 N3 O4 RESIDUE FIF 21 CONECT O6B 2 C6 H1 CONECT C6 3 O6B O6A C5 CONECT O6A 1 C6 CONECT C5 4 C6 O5 C4 H2 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H3 CONECT O4 2 C4 H4 CONECT C3 4 C4 O3 C2 H5 CONECT O3 2 C3 H6 CONECT C2 4 C3 F2 C1 H7 CONECT F2 1 C2 CONECT C1 4 O5 C2 H8 H9 CONECT H1 1 O6B CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 O4 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C1 END HET FIF 21 HETNAM FIF 2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride, bou HETNAM 2 FIF nd form FORMUL FIF C6 H9 F1 O5 RESIDUE FIH 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S11 C14 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C7 C10 CONECT F12 1 C2 CONECT C14 3 C7 O15 O16 CONECT O15 2 C14 H15 CONECT O16 1 C14 CONECT N17 3 C8 S18 H17 CONECT S18 4 N17 C20 O26 O27 CONECT C19 3 C20 C24 H19 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 H251 H252 H253 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 O15 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET FIH 40 HETSYN FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC HETSYN 2 FIH ACI HETNAM FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}T HETNAM 2 FIH HIOPHENE-2-CARBOXYLIC ACID FORMUL FIH C18 H14 F1 N1 O4 S2 RESIDUE FII 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C6 C10 CONECT C6 4 C2 H61 H62 H63 CONECT C10 3 C2 C11 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 3 C12 C18 C22 CONECT C18 4 C15 H181 H182 H183 CONECT C22 3 C15 C23 H221 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C27 H241 H242 CONECT C27 3 C24 C30 C34 CONECT C30 4 C27 H301 H302 H303 CONECT C34 3 C27 C35 H341 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 N42 CONECT N42 3 O36 C43 HN1 CONECT C43 3 N42 O44 C45 CONECT O44 1 C43 CONECT C45 4 C43 P46 H451 H452 CONECT P46 4 C45 O49 O50 O51 CONECT O49 1 P46 CONECT O50 2 P46 H501 CONECT O51 2 P46 H511 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN1 1 N42 CONECT H451 1 C45 CONECT H452 1 C45 xxCONECT H501 1 O50 xxCONECT H511 1 O51 END HET FII 54 HETSYN FII FPP ANALOG HETNAM FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-M HETNAM 2 FII ETHYL]-PHOSPHONIC ACID FORMUL FII C17 H30 N1 O5 P1 RESIDUE FIL 41 CONECT O19 1 C18 CONECT C18 3 O19 N20 O21 CONECT N20 3 C18 H201 H202 CONECT O21 2 C18 N2 CONECT N2 2 O21 C1 CONECT C1 3 N2 C17 C3 CONECT C17 4 C1 H171 H172 H173 CONECT C3 3 C1 C4 C16 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 C9 CONECT O7 2 C6 C8 CONECT C8 4 O7 H81 H82 H83 CONECT C9 3 C6 C16 O10 CONECT C16 3 C3 C9 H16 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C11 C14 H151 H152 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET FIL 41 HETSYN FIL FILAMINAST HETNAM FIL (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-( HETNAM 2 FIL AMINOCARBONYL)OXIME FORMUL FIL C15 H20 N2 O4 RESIDUE FIN 48 CONECT C14 3 C15 C2 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C1 O1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C14 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C10 HN1 CONECT C10 4 N1 C11 P1 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT P1 4 C10 O4 O5 O6 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 xxCONECT HO4 1 O4 xxCONECT HO6 1 O6 END HET FIN 48 HETNAM FIN (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO} HETNAM 2 FIN -2-METHYLPROPYLPHOSPHONIC ACID FORMUL FIN C17 H22 N1 O6 P1 S1 RESIDUE FIO 27 CONECT N10 3 C11 HN10 H2 CONECT C11 4 N10 C12 C15 H11 CONECT C12 3 C11 O14 OXT CONECT O14 1 C12 CONECT C15 4 C11 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 N21 CONECT C20 4 C19 F1 H20 H20A CONECT N21 2 C19 HN21 CONECT F1 1 C20 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H2 1 N10 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET FIO 27 HETNAM FIO N~5~-[(1E)-2-fluoroethanimidoyl]-L-ornithine FORMUL FIO C7 H14 F1 N3 O2 RESIDUE FIP 31 CONECT C3 3 C9 C2 C3P CONECT C9 3 C3 C8 C4 CONECT C8 3 C9 N1 C7 CONECT C4 3 C9 C5 H4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C8 C2 HN1 CONECT C7 3 C8 C6 H7 CONECT C5 3 C4 C6 F CONECT C6 3 C7 C5 H6 CONECT F 1 C5 CONECT C3P 4 C3 C2P H3P1 H3P2 CONECT C2P 4 C3P C1P H2P1 H2P2 CONECT C1P 4 C2P OP4 H1P1 H1P2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT OP4 2 C1P P CONECT H4 1 C4 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP3 END HET FIP 31 HETNAM FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE FORMUL FIP C11 H13 F1 N1 O4 P1 RESIDUE FIR 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C2I C7I H1I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I C5 HN4 CONECT O10 2 C11 C9 CONECT C16 3 C11 C15 H16 CONECT C11 3 O10 C16 C12 CONECT C12 3 C11 C13 C7I CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F17 CONECT C15 3 C16 C14 H15 CONECT C9 4 O10 C19 C8I H9 CONECT C5 3 O6I N4 C7I CONECT F17 1 C14 CONECT O20 1 C19 CONECT N21 3 C19 H211 H212 CONECT C19 3 C9 O20 N21 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C9 C7I H8I1 H8I2 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I END HET FIR 30 HETSYN FIR FIDARESTAT(STEREOISOMER) HETNAM FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FIR ZOLIDINE]-2',5'-DIONE FORMUL FIR C12 H10 F1 N3 O4 RESIDUE FIS 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C2I C7I H1I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I C5 HN4 CONECT F17 1 C14 CONECT C16 3 C11 C15 H16 CONECT C11 3 C16 C12 O10 CONECT C12 3 C11 C13 C7I CONECT C13 3 C12 C14 H13 CONECT C14 3 F17 C13 C15 CONECT C15 3 C16 C14 H15 CONECT O10 2 C11 C9 CONECT C5 3 O6I N4 C7I CONECT N21 3 C19 H211 H212 CONECT O20 1 C19 CONECT C19 3 N21 O20 C9 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C7I C9 H8I1 H8I2 CONECT C9 4 O10 C19 C8I H9 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I CONECT H9 1 C9 END HET FIS 30 HETSYN FIS FIDARESTAT(STEREOISOMER) HETNAM FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FIS ZOLIDINE]-2',5'-DIONE FORMUL FIS C12 H10 F1 N3 O4 RESIDUE FIT 63 CONECT N1 3 C4 C3 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C19 C20 HN2 CONECT C4 4 N1 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT O1 1 C3 CONECT O2 1 C19 CONECT C1 3 C2 C9 H1 CONECT C3 3 N1 C2 O1 CONECT C7 4 C6 C8 C13 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C4 C1 C8 C18 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C16 C17 CONECT C13 4 C7 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C12 C15 C19 H16 CONECT C17 4 C12 H17 H17A H17B CONECT C18 4 C9 H18 H18A H18B CONECT C19 3 N2 O2 C16 CONECT C20 4 N2 C21 C22 C23 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET FIT 63 HETSYN FIT FINASTERIDE HETNAM FIT (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimeth HETNAM 2 FIT yl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradeca HETNAM 3 FIT hydro-1H-indeno[5,4-f]quinoline-7-carboxamide FORMUL FIT C23 H36 N2 O2 RESIDUE FIV 21 CONECT O2 1 C11 CONECT C11 3 O2 O1 C7 CONECT O1 2 C11 H1 CONECT C7 3 C11 C8 C5 CONECT C8 3 C7 C3 H2 CONECT C3 3 C8 C1 H3 CONECT C5 3 C7 C2 H4 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C10 H5 CONECT C10 3 C6 C9 H6 CONECT C9 3 C10 C4 H7 CONECT C4 3 C9 C1 H8 CONECT C1 3 C3 C2 C4 CONECT H1 1 O1 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C4 END HET FIV 21 HETSYN FIV 2-naphthoic acid HETNAM FIV naphthalene-2-carboxylic acid FORMUL FIV C11 H8 O2 RESIDUE FIX 21 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 O6 H6 CONECT O6 1 C6 CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 END HET FIX 21 HETSYN FIX D-Fructuronate HETNAM FIX D-fructuronic acid FORMUL FIX C6 H8 O7 RESIDUE FJ1 27 CONECT C01 4 C02 C04 H1 H2 CONECT C02 4 C01 C03 C10 C11 CONECT C03 4 C02 C06 H3 H4 CONECT C04 3 C01 C05 O12 CONECT C05 3 C04 C06 C09 CONECT C06 3 C03 C05 N07 CONECT N07 3 C06 N08 H5 CONECT N08 2 N07 C09 CONECT C09 3 C05 N08 C13 CONECT C10 4 C02 H6 H7 H8 CONECT C11 4 C02 H9 H10 H11 CONECT O12 1 C04 CONECT C13 4 C09 F14 F15 F16 CONECT F14 1 C13 CONECT F15 1 C13 CONECT F16 1 C13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 N07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 END HET FJ1 27 HETNAM FJ1 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H- HETNAM 2 FJ1 indazol-4-one FORMUL FJ1 C10 H11 F3 N2 O1 RESIDUE FJA 59 CONECT CAA 4 CAB CAH CAQ HAA CONECT CAB 4 CAA CAC CAI HAB CONECT CAC 3 CAB CAD CAK CONECT CAD 3 CAC CAE HAD CONECT CAE 4 CAD CAF CAL CAO CONECT CAF 3 CAE CAG CAN CONECT CAG 4 CAF CAH OAS HAG CONECT CAH 4 CAA CAG OAR HAH CONECT CAI 4 CAB CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAC CAJ CAP HAK CONECT CAL 4 CAE CAM OAX HAL CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAF CAM CAU CONECT CAO 4 CAE HAO HAOA HAOB CONECT CAP 4 CAK OAT HAP HAPA CONECT CAQ 4 CAA HAQ HAQA HAQB CONECT OAR 2 CAH HOAR CONECT OAS 2 CAG HOAS CONECT OAT 2 CAP CAY CONECT CAU 4 CAN CAV CAW H24 CONECT CAV 4 CAU HAV HAVA HAVB CONECT CAW 4 CAU HAW HAWA H30 CONECT OAX 2 CAL HOAX CONECT CAY 4 OAT HAY HAYA HAYB CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT H24 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT H30 1 CAW CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY END HET FJA 59 HETSYN FJA (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-d HETSYN 2 FJA imethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydr HETSYN 3 FJA odicyclopenta[a,d][8]annulene-1,4,5-triol HETNAM FJA Fusicoccin J aglycone FORMUL FJA C21 H34 O4 RESIDUE FJD 59 CONECT CL1 1 C25 CONECT C25 3 CL1 C24 S1 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C20 H22 CONECT S1 2 C25 C20 CONECT C20 3 C22 S1 C17 CONECT C17 3 C20 O16 C10 CONECT O16 2 C17 C4 CONECT C10 3 C17 N9 H10 CONECT N9 2 C10 C4 CONECT C4 3 O16 N9 C1 CONECT C1 4 C4 N3 C2 H1 CONECT N3 3 C1 C7 C8 CONECT C7 4 N3 C14 C5 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 N3 C15 H82 H81 CONECT C5 4 C7 C2 C11 H5 CONECT C2 4 C1 C5 C6 H2 CONECT C6 3 C2 O13 N12 CONECT O13 1 C6 CONECT C11 3 C5 O18 N12 CONECT O18 1 C11 CONECT N12 3 C6 C11 C19 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET FJD 59 HETNAM FJD 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3 HETNAM 2 FJD -OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR HETNAM 3 FJD ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM FORMUL FJD C22 H28 Cl1 N4 O3 S1 1+ RESIDUE FJP 47 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT CAB 4 CAQ HAB HABA HABB CONECT CAC 4 CAR HAC HACA HACB CONECT CAD 4 CAS HAD HADA HADB CONECT OAE 1 PAT CONECT OAF 2 PAT HOAF CONECT OAG 2 PAT HOAG CONECT CAH 3 CAK CAQ HAH CONECT CAI 3 CAL CAR HAI CONECT CAJ 3 CAM CAS HAJ CONECT CAK 4 CAH CAN HAK HAKA CONECT CAL 4 CAI CAO HAL HALA CONECT CAM 4 CAJ OAP HAM HAMA CONECT CAN 4 CAK CAR HAN HANA CONECT CAO 4 CAL CAS HAO HAOA CONECT OAP 2 CAM PAT CONECT CAQ 3 CAA CAB CAH CONECT CAR 3 CAC CAI CAN CONECT CAS 3 CAD CAJ CAO CONECT PAT 4 OAE OAF OAG OAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD xxCONECT HOAF 1 OAF xxCONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET FJP 47 HETNAM FJP (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr HETNAM 2 FJP ogen phosphate FORMUL FJP C15 H27 O4 P1 RESIDUE FJY 64 CONECT C26 4 C27 N4 H1 H2 CONECT C27 4 C26 O1 H3 H4 CONECT O1 2 C27 C28 CONECT C28 4 O1 C29 H5 H6 CONECT C29 4 C28 N4 H7 H8 CONECT N4 3 C26 C29 C22 CONECT C22 3 N4 C23 C21 CONECT C23 3 C22 C19 H9 CONECT C19 3 C23 C18 N2 CONECT C21 3 C22 C20 H10 CONECT C20 3 C21 C18 H11 CONECT C18 3 C19 C20 C17 CONECT C17 4 C18 C24 C25 C16 CONECT C24 4 C17 H12 H13 H14 CONECT C25 4 C17 H15 H16 H17 CONECT C16 4 C17 N2 H18 H19 CONECT N2 3 C19 C16 C7 CONECT C7 3 N2 C8 C1 CONECT C8 3 C7 C11 C9 CONECT C11 4 C8 H20 H21 H22 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H23 CONECT C5 3 C6 C4 H24 CONECT C4 3 C5 F1 C3 CONECT F1 1 C4 CONECT C3 3 C4 C2 H25 CONECT C2 3 C1 C3 N1 CONECT N1 2 C2 C9 CONECT C9 3 C8 N1 C10 CONECT C10 3 C9 C12 C15 CONECT C12 3 C10 C13 H26 CONECT C13 3 C12 C14 H27 CONECT C14 3 C13 N3 H28 CONECT N3 2 C14 C15 CONECT C15 3 C10 N3 H29 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C3 CONECT H26 1 C12 CONECT H27 1 C13 CONECT H28 1 C14 CONECT H29 1 C15 END HET FJY 64 HETNAM FJY 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol HETNAM 2 FJY -1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline FORMUL FJY C29 H29 F1 N4 O1 RESIDUE FJZ 44 CONECT C1 3 N1 C3 H1 CONECT N1 2 C1 C2 CONECT S1 1 C9 CONECT C2 3 N1 N2 H2 CONECT N2 3 C2 C3 HN2 CONECT C3 3 C1 N2 C4 CONECT N3 3 C7 C8 C9 CONECT C4 4 C3 C5 C6 H4 CONECT N4 3 C9 C10 HN4 CONECT C5 4 C4 C7 H5 H5A CONECT C6 4 C4 C8 H6 H6A CONECT C7 4 N3 C5 H7 H7A CONECT C8 4 N3 C6 H8 H8A CONECT C9 3 S1 N3 N4 CONECT C10 4 N4 C11 C12 H10 CONECT C11 4 C10 C13 H11 H11A CONECT C12 4 C10 C14 H12 H12A CONECT C13 4 C11 C15 H13 H13A CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET FJZ 44 HETNAM FJZ N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothio HETNAM 2 FJZ amide FORMUL FJZ C15 H24 N4 S1 RESIDUE FK5 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 H401 H402 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 HO12 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO12 1 O12 END HET FK5 126 HETSYN FK5 K506 HETNAM FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN FORMUL FK5 C44 H69 N1 O12 RESIDUE FK9 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 S1 H91C H92C CONECT C13 4 C14 S1 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT S1 2 C9 C13 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 END HET FK9 43 HETNAM FK9 PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE FORMUL FK9 C12 H24 O6 S1 RESIDUE FKA 143 CONECT O1 2 C1 C25 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O7 H12 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C34 4 C10 H341 H342 H343 CONECT O7 2 C12 C42 CONECT C42 4 O7 H421 H422 H423 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 C43 CONECT C43 4 O8 H431 H432 H433 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C35 C17 H16 CONECT C35 4 C16 H351 H352 H353 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H361 H362 H363 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C37 C21 H20 CONECT C37 4 C20 C51 H371 H372 CONECT C21 3 C20 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O10 C24 H23 CONECT O10 2 C23 HO0 CONECT C24 4 C23 C40 C25 H24 CONECT C40 4 C24 H401 H402 H403 CONECT C25 4 O1 C24 C26 H25 CONECT C26 3 C25 C41 C27 CONECT C41 4 C26 H411 H412 H413 CONECT C27 3 C26 C28 H27 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 O11 H30 CONECT C31 4 C30 C32 O12 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 H331 H332 CONECT O11 2 C30 C44 CONECT C44 4 O11 H441 H442 H443 CONECT O12 2 C31 HO2 CONECT C51 4 C37 O17 H511 H512 CONECT O17 2 C51 C50 CONECT C50 3 O17 O23 N2 CONECT O23 1 C50 CONECT N2 3 C50 C49 HN2 CONECT C49 4 N2 C47 H491 H492 CONECT C47 3 C49 C46 C48 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C39 H45 CONECT C39 3 C45 C38 H39 CONECT C38 3 C39 C48 H38 CONECT C48 3 C47 C38 H48 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H14 1 C14 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HO0 1 O10 CONECT H24 1 C24 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H25 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HO2 1 O12 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN2 1 N2 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H48 1 C48 END HET FKA 143 HETNAM FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ES HETNAM 2 FKA TER FORMUL FKA C51 H76 N2 O14 RESIDUE FKD 34 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1A O1B CONECT F1 1 C3 CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 F1 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HO1B 1 O1B END HET FKD 34 HETNAM FKD 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyran HETNAM 2 FKD osonic acid FORMUL FKD C9 H15 F1 O9 RESIDUE FKI 18 CONECT N 3 CA H2 H1 CONECT CA 4 N C CB HA CONECT C 3 CA O CD CONECT O 1 C CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB F1 F2 HG CONECT F1 1 CG CONECT F2 1 CG CONECT CD 3 C OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H2 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG 1 CG CONECT HE1 1 OE1 END HET FKI 18 HETNAM FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID FORMUL FKI C5 H7 F2 N1 O3 RESIDUE FKL 59 CONECT N1 2 C4 C2 CONECT N3 2 C6 C2 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 N7 CONECT C8 3 C9 O13 N7 CONECT C10 3 C5 C9 H10 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 O22 N23 C16 CONECT C24 4 C26 N23 C25 H24 CONECT C26 4 C24 C25 H26 H26A CONECT C28 4 C27 C29 H28 H28A CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C25 4 C24 C26 H25 H25A CONECT C16 3 C15 C17 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 C14 CONECT C14 3 C15 C19 C9 CONECT C9 3 C8 C10 C14 CONECT O13 1 C8 CONECT N7 3 C6 C8 C12 CONECT C12 4 N7 H12 H12A H12B CONECT C2 3 N1 N3 N11 CONECT N11 3 C2 C27 HN11 CONECT C27 4 C28 N11 C32 H27 CONECT C32 4 C27 C31 H32 H32A CONECT C31 4 C32 O30 H31 H31A CONECT O30 2 C31 C29 CONECT C29 4 C28 O30 H29 H29A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN11 1 N11 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H29 1 C29 CONECT H29A 1 C29 END HET FKL 59 HETNAM FKL N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro- HETNAM 2 FKL 2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6 HETNAM 3 FKL -yl]benzamide FORMUL FKL C24 H27 N5 O3 RESIDUE FKN 40 CONECT C5 3 C6 C9 C1 CONECT C6 3 C5 N7 N4 CONECT C13 3 C14 C12 H13 CONECT C15 3 C16 C14 H15 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 S26 C23 CONECT C28 4 S26 H28 H28A H28B CONECT O29 1 S26 CONECT S26 4 C22 C28 O29 O27 CONECT O27 1 S26 CONECT C19 3 C20 CL24 C18 CONECT CL24 1 C19 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C9 CONECT C9 3 C5 C18 N8 CONECT C1 3 C5 N2 H1 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 HN7 CONECT N4 2 C6 C3 CONECT C3 3 N4 N2 O10 CONECT N2 2 C1 C3 CONECT O10 2 C3 C11 CONECT C11 3 O10 C16 C12 CONECT C16 3 C15 C11 F25 CONECT F25 1 C16 CONECT C14 3 C13 C15 F17 CONECT F17 1 C14 CONECT C12 3 C13 C11 H12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H23 1 C23 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H12 1 C12 END HET FKN 40 HETNAM FKN 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluoroph HETNAM 2 FKN enoxy)-1H-pyrazolo[3,4-d]pyrimidine FORMUL FKN C18 H11 Cl1 F2 N4 O3 S1 RESIDUE FKO 36 CONECT FAA 1 CAQ CONECT CAQ 3 FAA CAG CAT CONECT CAG 3 CAQ CAC HAG CONECT CAC 3 CAG CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAE CAT HAI CONECT CAT 3 CAQ CAI OAP CONECT OAP 2 CAT CAS CONECT CAS 3 OAP CAM CAK CONECT CAM 3 CAS CAW HAM CONECT CAK 3 CAS CAL HAK CONECT CAL 3 CAK CAX HAL CONECT CAX 3 CAL CAW CAV CONECT CAW 3 CAM CAX NAO CONECT NAO 2 CAW NAN CONECT NAN 3 NAO CAV HNAN CONECT CAV 3 CAX NAN CAU CONECT CAU 3 CAV CAR CAJ CONECT CAR 3 CAU CLB CAH CONECT CLB 1 CAR CONECT CAJ 3 CAU CAF HAJ CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAH HAD CONECT CAH 3 CAR CAD HAH CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH END HET FKO 36 HETNAM FKO 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole FORMUL FKO C19 H12 Cl1 F1 N2 O1 RESIDUE FKP 89 CONECT C1 4 O2 C2 C10 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 O3 C7 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 O4 C8 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 O1 C9 C17 CONECT O1 2 C8 C13 CONECT C9 4 C8 O6 C10 C11 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 O7 C12 CONECT O7 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H151 H152 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C8 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C10 H201 H202 H203 CONECT C21 3 O4 O5 C22 CONECT O5 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT N1 3 C25 C26 C29 CONECT C26 4 N1 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT N2 3 C27 C28 C30 CONECT C28 4 N2 C29 H281 H282 CONECT C29 4 N1 C28 H291 H292 CONECT C30 4 N2 H301 H302 H303 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET FKP 89 HETNAM FKP METHYLPIPERAZINOFORSKOLIN FORMUL FKP C30 H50 N2 O7 RESIDUE FL1 64 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C29 H71 H72 CONECT C29 4 C7 N2 H291 H292 CONECT N2 3 C29 C8 HN2 CONECT C8 3 N2 S2 N3 CONECT S2 1 C8 CONECT N3 3 C8 C9 HN3 CONECT C9 3 N3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 3 C13 O3 O4 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT C16 3 C12 C25 C27 CONECT C17 3 C18 C27 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O6 CONECT C20 3 C19 C28 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 O7 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C16 C24 C26 CONECT C26 3 C21 C25 O5 CONECT C27 3 C16 C17 C28 CONECT C28 3 C20 C27 O5 CONECT O5 2 C26 C28 CONECT O6 1 C19 CONECT O7 2 C22 HO7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO7 1 O7 END HET FL1 64 HETSYN FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN HETNAM FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHI HETNAM 2 FL1 OYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC A HETNAM 3 FL1 CID FORMUL FL1 C29 H23 N3 O7 S2 RESIDUE FL2 34 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 C16 CONECT F 1 C11 CONECT C16 4 O1 H161 H162 H163 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET FL2 34 HETNAM FL2 FLURBIPROFEN METHYL ESTER FORMUL FL2 C16 H15 F1 O2 RESIDUE FL4 37 CONECT C4 3 C5 C3 F8 CONECT C14 3 C13 N15 N18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 O9 N11 N15 CONECT C12 3 C13 N11 H12 CONECT C13 3 C14 C12 C16 CONECT C3 3 C4 C2 H3 CONECT F8 1 C4 CONECT C2 3 C3 F7 C1 CONECT F7 1 C2 CONECT C1 3 C6 C2 O9 CONECT O9 2 C10 C1 CONECT N11 2 C10 C12 CONECT N15 2 C14 C10 CONECT N18 3 C14 N17 HN18 CONECT N17 2 N18 C16 CONECT C16 3 C13 N17 C19 CONECT C19 3 C16 C24 C20 CONECT C24 3 C19 CL1 C23 CONECT CL1 4 C24 HL1 HL1A HL1B CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H3 1 C3 CONECT HN18 1 N18 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET FL4 37 HETNAM FL4 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[ HETNAM 2 FL4 3,4-d]pyrimidine FORMUL FL4 C18 H12 F2 N4 O1 RESIDUE FL7 50 CONECT C 3 O CA NAO CONECT N 2 CA C13 CONECT O 1 C CONECT CL 1 CAY CONECT CA 4 C N HA HAA CONECT C13 3 N CAE CAV CONECT FAA 1 CAD CONECT CAC 3 CAD CAJ HAC CONECT CAD 3 FAA CAC CAE CONECT CAE 3 C13 CAD CAL CONECT CAJ 3 CAC CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAE CAK HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM NAO CAV CONECT NAO 3 C CAN CAP CONECT CAP 4 NAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CAW CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT CAU 3 CAM CAY HAU CONECT CAV 3 C13 CAN CAZ CONECT CAW 4 NAR CAX HAW HAWA CONECT CAX 4 CAW HAX HAXA HAXB CONECT CAY 3 CL CAU CAZ CONECT CAZ 3 CAV CAY HAZ CONECT HA 1 CA CONECT HAA 1 CA CONECT HAC 1 CAC CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAZ 1 CAZ END HET FL7 50 HETNAM FL7 Flurazepam FORMUL FL7 C21 H23 Cl1 F1 N3 O1 RESIDUE FL8 32 CONECT BR3 1 C3' CONECT BR5 1 C5' CONECT O1 2 C2 C8A CONECT C2 3 O1 C3 C1' CONECT C3 3 C2 C4 C3B CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H51 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C8A H81 CONECT C8A 3 O1 C4A C8 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 BR3 C2' C4' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 BR5 C4' C6' CONECT C6' 3 C1' C5' H6'1 CONECT O4' 2 C4' H4'O CONECT C3B 4 C3 H3'1 H3'2 H3'3 CONECT O4 1 C4 CONECT O6 2 C6 HO61 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H2'1 1 C2' CONECT H6'1 1 C6' CONECT H4'O 1 O4' CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H3'3 1 C3B CONECT HO61 1 O6 END HET FL8 32 HETNAM FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE FORMUL FL8 C16 H10 Br2 O4 RESIDUE FL9 31 CONECT C2 3 C3 C21 O1 CONECT C3 3 C2 C3A O3 CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C3A C7 O1 CONECT C21 3 C2 C1' H21 CONECT C1' 3 C21 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' BR1 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' BR2 CONECT C6' 3 C1' C5' H6' CONECT BR1 1 C3' CONECT BR2 1 C5' CONECT O1 2 C2 C7A CONECT O3 1 C3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' HO4' CONECT H5 1 C5 CONECT H7 1 C7 CONECT H21 1 C21 CONECT H6' 1 C6' CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET FL9 31 HETNAM FL9 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE FORMUL FL9 C15 H8 Br2 O6 RESIDUE FLA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA F1 F2 F3 CONECT OXT 2 C HXT CONECT F1 1 CB CONECT F2 1 CB CONECT F3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET FLA 13 HETNAM FLA TRIFLUOROALANINE FORMUL FLA C3 H4 F3 N1 O2 RESIDUE FLB 32 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O1 H4 H5 CONECT C3 4 C4 O1 H6 H7 CONECT C6 3 C5 C7 H8 CONECT C5 3 C6 C10 O2 CONECT C7 3 C6 C8 C11 CONECT C4 4 C3 O2 H9 H10 CONECT C10 3 C5 C9 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C10 C8 C12 CONECT O1 2 C2 C3 CONECT O2 2 C5 C4 CONECT F6 1 C12 CONECT C12 4 C9 F6 F4 F5 CONECT F4 1 C12 CONECT F5 1 C12 CONECT C11 4 C7 F3 F2 F1 CONECT F3 1 C11 CONECT F2 1 C11 CONECT F1 1 C11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C6 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C10 CONECT H12 1 C8 END HET FLB 32 HETNAM FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene FORMUL FLB C12 H12 F6 O2 RESIDUE FLC 18 CONECT CAC 3 CA OA1 OA2 CONECT CA 4 CAC CB HA1 HA2 CONECT CB 4 CA CBC CG OHB CONECT CBC 3 CB OB1 OB2 CONECT CG 4 CB CGC HG1 HG2 CONECT CGC 3 CG OG1 OG2 CONECT OA1 1 CAC CONECT OA2 1 CAC CONECT OB1 1 CBC CONECT OB2 1 CBC CONECT OG1 1 CGC CONECT OG2 1 CGC CONECT OHB 2 CB HOB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOB 1 OHB END HET FLC 18 HETNAM FLC CITRATE ANION FORMUL FLC C6 H5 O7 3- RESIDUE FLD 98 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 HN7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C18 CONECT C11 3 C10 C15 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C18 4 O10 H181 H182 H183 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 4 C20 C22 HN21 HN22 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 COX H241 H242 CONECT C1X 3 N2X CHX H1X CONECT N2X 3 C1X C3X CJX CONECT C3X 3 N2X C4X H3X CONECT C4X 3 C3X CCX H4X CONECT C5X 3 C6X CCX H5X CONECT C6X 3 C5X CDX H6X CONECT N7X 3 CDX CEX HN7X CONECT C8X 3 C9X CEX H8X CONECT C9X 3 C8X CAX H9X CONECT CAX 3 C9X OAX CBX CONECT OAX 2 CAX CIX CONECT CBX 3 CAX CFX H11X CONECT CCX 3 C4X C5X CHX CONECT CDX 3 C6X N7X CGX CONECT CEX 3 N7X C8X CFX CONECT CFX 3 CBX CEX CGX CONECT CGX 3 CDX CFX CHX CONECT CHX 3 C1X CCX CGX CONECT CIX 4 OAX HX81 HX82 HX83 CONECT CJX 4 N2X CKX HX91 HX92 CONECT CKX 4 CJX NLX HX01 HX02 CONECT NLX 4 CKX CMX HN1X HN2X CONECT CMX 4 NLX CNX HX21 HX22 CONECT CNX 4 CMX COX HX31 HX32 CONECT COX 4 C24 CNX HX41 HX42 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H1X 1 C1X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT HN7X 1 N7X CONECT H8X 1 C8X CONECT H9X 1 C9X CONECT H11X 1 CBX CONECT HX81 1 CIX CONECT HX82 1 CIX CONECT HX83 1 CIX CONECT HX91 1 CJX CONECT HX92 1 CJX CONECT HX01 1 CKX CONECT HX02 1 CKX CONECT HN1X 1 NLX CONECT HN2X 1 NLX CONECT HX21 1 CMX CONECT HX22 1 CMX CONECT HX31 1 CNX CONECT HX32 1 CNX CONECT HX41 1 COX CONECT HX42 1 COX END HET FLD 98 HETSYN FLD FLEXI-DI HETNAM FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6- HETNAM 2 FLD DIAMINE FORMUL FLD C42 H48 N6 O2 4+ RESIDUE FLE 31 CONECT N 3 CA C2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT C2 3 N O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 O8 C5 CONECT O8 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O8 C6 H7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET FLE 31 HETNAM FLE FUROYL-LEUCINE FORMUL FLE C11 H15 N1 O4 RESIDUE FLF 30 CONECT C1 3 C2 C6 C7 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O2 2 C7 HO2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N CONECT C7 3 C1 O1 O2 CONECT N 3 C6 C1' HN1 CONECT C1' 3 N C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C3' F1 F2 F3 CONECT F1 1 C7' CONECT F2 1 C7' CONECT F3 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET FLF 30 HETSYN FLF FLUFENAMIC ACID HETNAM FLF 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID FORMUL FLF C14 H10 F3 N1 O2 RESIDUE FLG 49 CONECT S1 1 C21 CONECT C21 3 S1 N1 N2 CONECT N1 3 C21 C17 HN2 CONECT C17 3 N1 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C14 CONECT C20 3 C19 O4 O5 CONECT O4 2 C20 H4 CONECT O5 1 C20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C10 CONECT C10 3 C14 C9 C11 CONECT C9 3 C10 C4 C8 CONECT C4 3 C9 O2 C5 CONECT O2 2 C4 C3 CONECT C5 3 C4 C6 H5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 O3 CONECT O3 1 C6 CONECT C11 3 C10 C3 C12 CONECT C3 3 O2 C11 C2 CONECT C2 3 C3 C1 H2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C1 H13 CONECT C1 3 C2 C13 O1 CONECT O1 2 C1 HO1 CONECT N2 3 C21 C22 HN1 CONECT C22 4 N2 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT H18 1 C18 CONECT H4 1 O4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN1 1 N2 CONECT HO1 1 O1 CONECT HN2 1 N1 END HET FLG 49 HETNAM FLG FLUORESCEINYLTHIOUREIDO FORMUL FLG C23 H18 N2 O5 S1 RESIDUE FLH 4 CONECT C1 3 O1 H11 H12 CONECT O1 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 END HET FLH 4 HETSYN FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE, FO HETSYN 2 FLH RMIC ALDEHYDE, METHYL ALDEHYDE HETNAM FLH FORMALDEHYDE FORMUL FLH C1 H2 O1 RESIDUE FLI 102 CONECT C1 3 O1 C2 O30 CONECT O1 1 C1 CONECT C2 4 C1 C3 C1P H2 CONECT C3 4 C2 C4 OA3 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 OA5 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 OA7 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 OA9 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 OB1 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 OB3 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 OB5 H15 CONECT C16 3 C15 C17 C29 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C1P 4 C2 C2P H1P H1PA CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 O30 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C16 H29 H29A H29B CONECT C2P 4 C1P C3P H2P H2PA CONECT O30 2 C1 C27 CONECT C3P 4 C2P C4P H3P H3PA CONECT C4P 4 C3P C5P H4P H4PA CONECT C5P 4 C4P C6P H5P H5PA CONECT C6P 4 C5P H6P H6PA H6PB CONECT OA3 2 C3 HOA3 CONECT OA5 2 C5 HOA5 CONECT OA7 2 C7 HOA7 CONECT OA9 2 C9 HOA9 CONECT OB1 2 C11 HOB1 CONECT OB3 2 C13 HOB3 CONECT OB5 2 C15 HOB5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4P 1 C4P CONECT H4PA 1 C4P CONECT H5P 1 C5P CONECT H5PA 1 C5P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H6PB 1 C6P CONECT HOA3 1 OA3 CONECT HOA5 1 OA5 CONECT HOA7 1 OA7 CONECT HOA9 1 OA9 CONECT HOB1 1 OB1 CONECT HOB3 1 OB3 CONECT HOB5 1 OB5 END HET FLI 102 HETSYN FLI Filipin I HETNAM FLI (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3 HETNAM 2 FLI -hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxa HETNAM 3 FLI cyclooctacosa-17,19,21,23,25-pentaen-2-one FORMUL FLI C35 H58 O9 RESIDUE FLL 60 CONECT F2 1 C38 CONECT C38 3 F2 C39 C37 CONECT C39 3 C38 N23 H39 CONECT N23 3 C39 RU20 C40 CONECT N21 3RU20 C24 C25 CONECT N16 3RU20 C11 C8 CONECT C11 3 N16 C12 H11 CONECT C12 3 C11 C10 H12 CONECT C10 3 C12 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 N16 C9 C7 CONECT C7 4 C8 N15 H7 H7A CONECT C13 2RU20 O14 CONECT O14 1 C13 CONECT N15 3RU20 C7 C18 CONECT C18 3 N15 C19 C5 CONECT C19 3 C18 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C5 H6 CONECT C5 3 C18 C6 H5 CONECT CL17 1RU20 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C40 C35 CONECT C40 3 N23 C36 C24 CONECT C35 3 C36 C34 C32 CONECT C34 3 C35 N22 O42 CONECT N22 3 C34 C33 HN22 CONECT O42 1 C34 CONECT C32 3 C35 C33 C31 CONECT C33 3 N22 C32 O41 CONECT O41 1 C33 CONECT C31 3 C32 C24 C30 CONECT C24 3 N21 C40 C31 CONECT C30 3 C31 C25 C29 CONECT C25 3 N21 C30 C26 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 O1 C27 CONECT O1 2 C28 HO1 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H39 1 C39 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H37 1 C37 CONECT HN22 1 N22 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H27 1 C27 CONECT H26 1 C26 END HET FLL 60 HETNAM FLL OCTAHEDRAL RU-PYRIDOCARBAZOLE FORMUL FLL C30 H18 Cl1 F1 N5 O4 Ru1 RESIDUE FLM 17 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 F8 CONECT C4 4 C1 HC41 HC42 HC43 CONECT C5 3 C2 C9 HC5 CONECT N6 3 C2 HN61 HN62 CONECT C7 3 C3 C9 HC7 CONECT F8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET FLM 17 HETNAM FLM 3-FLUORO-2-METHYL-ANILINE FORMUL FLM C7 H8 F1 N1 RESIDUE FLN 27 CONECT O1 2 C8A C2 CONECT C8A 3 O1 C4A C8 CONECT C4A 3 C8A C4 C5 CONECT C4 3 C4A C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 O1 C3 C1' CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4 1 C4 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C8A C7 H8 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET FLN 27 HETSYN FLN FLAVONE HETNAM FLN 2-PHENYL-4H-CHROMEN-4-ONE FORMUL FLN C15 H10 O2 RESIDUE FLO 1 END HET FLO 1 HETNAM FLO FLUORO GROUP FORMUL FLO F1 RESIDUE FLP 31 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 HO1 CONECT F 1 C11 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO1 1 O1 END HET FLP 31 HETNAM FLP FLURBIPROFEN FORMUL FLP C15 H13 F1 O2 RESIDUE FLQ 66 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C5' O8' CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 O4 N1 C1' CONECT C16 4 C17 C20 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N1 H191 H192 CONECT O4 1 C14 CONECT N1 3 C14 C19 HN1 CONECT C1' 3 C14 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C9' CONECT C5' 3 C10 C4' C6' CONECT C6' 3 C1' C5' H6' CONECT O8' 2 C10 C9' CONECT C9' 3 C4' O8' O9' CONECT O9' 1 C9' CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 3 N2 O5 C23 CONECT O5 1 C22 CONECT C23 4 C22 H231 H232 H233 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FLQ 66 HETSYN FLQ FLUORESCEIN ADDUCT HETNAM FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO HETNAM 2 FLQ [2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE FORMUL FLQ C29 H28 N2 O7 RESIDUE FLR 31 CONECT C1 3 C C2 H1 CONECT C 3 C1 C5 H2 CONECT C5 3 C C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 C6 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 F CONECT C10 3 C11 C9 H6 CONECT F 1 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 C12 CONECT C12 4 C9 C13 C14 H9 CONECT C13 4 C12 H10 H11 H12 CONECT C14 3 C12 O1 O CONECT O1 1 C14 CONECT O 2 C14 H13 CONECT H1 1 C1 CONECT H2 1 C CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O END HET FLR 31 HETSYN FLR Flurbirprofen, R-form HETNAM FLR (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid FORMUL FLR C15 H13 F1 O2 RESIDUE FLS 47 CONECT C1 4 C2 C3 N17 H1 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 S4 H3 H3A CONECT C5 4 S4 H5 H5A H5B CONECT C7 3 C8 N6 O16 CONECT C8 3 C7 C9 O18 CONECT O29 1 S4 CONECT S4 4 C3 C5 O29 O28 CONECT O28 1 S4 CONECT N17 3 C1 C14 HN17 CONECT C14 3 N17 N15 N13 CONECT N15 2 C14 C10 CONECT C10 3 N15 N6 C11 CONECT N6 3 C7 C10 C20 CONECT C20 4 N6 H20 H20A H20B CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 C10 C12 C9 CONECT C9 3 C8 C11 H9 CONECT O16 1 C7 CONECT O18 2 C8 C19 CONECT C19 3 O18 C25 C21 CONECT C25 3 C19 F26 C24 CONECT F26 1 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F27 C22 CONECT F27 1 C23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C19 C22 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 END HET FLS 47 HETNAM FLS 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(m HETNAM 2 FLS ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)- HETNAM 3 FLS one FORMUL FLS C18 H18 F2 N4 O4 S1 RESIDUE FLT 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C1 CONECT C1 4 OH C2 F1 C3 CONECT C2 3 C1 O3 O4 CONECT F1 1 C1 CONECT O1 2 C3 HO11 CONECT O2 1 C3 CONECT O3 2 C2 HO31 CONECT O4 1 C2 CONECT C3 3 C1 O1 O2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO11 1 O1 CONECT HO31 1 O3 CONECT HXT 1 OXT END HET FLT 33 HETNAM FLT FLUOROMALONYL TYROSINE FORMUL FLT C12 H12 F1 N1 O7 RESIDUE FLU 37 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 END HET FLU 37 HETSYN FLU FLUORESCEIN HETNAM FLU 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID FORMUL FLU C20 H12 O5 RESIDUE FLV 21 CONECT OAB 1 CAM CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 1 CAL CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HAD CONECT HAH 1 CAH CONECT HAC 1 OAC CONECT HAF 1 CAF CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAD 1 OAD END HET FLV 21 HETSYN FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE HETNAM FLV FLAVIOLIN FORMUL FLV C10 H6 O5 RESIDUE FLW 49 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 F27 C16 CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT C23 4 C19 C24 H23 H23A CONECT C29 4 N7 H29 H29A H29B CONECT F28 1 C13 CONECT C13 3 C14 F28 C12 CONECT F27 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 O11 CONECT O11 2 C12 C9 CONECT C9 3 O11 C10 C8 CONECT C10 3 C9 C5 H10 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 N1 H4 CONECT N1 2 C4 C2 CONECT C8 3 C9 O26 N7 CONECT O26 1 C8 CONECT N7 3 C29 C8 C6 CONECT C6 3 C5 N7 N3 CONECT N3 2 C6 C2 CONECT C2 3 N1 N3 N18 CONECT N18 3 C2 C19 HN18 CONECT C19 4 C20 C23 N18 H19 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT O22 2 C21 HO22 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 C10 CONECT H4 1 C4 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT HO22 1 O22 END HET FLW 49 HETNAM FLW 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl HETNAM 2 FLW )propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL FLW C19 H20 F2 N4 O4 RESIDUE FLX 57 CONECT N 3 C17 CA HN CONECT C17 3 N O5 C18 CONECT O5 1 C17 CONECT C18 3 C17 O6 C19 CONECT O6 2 C18 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 H21 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C C1 HN1 CONECT C1 4 N1 C2 P1 H1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 C5 C7 CONECT C5 3 C6 N2 C10 CONECT C7 3 C6 C8 H7 CONECT C4 3 C3 N2 H4 CONECT N2 3 C5 C4 HN2 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HOP2 CONECT O3 2 P1 HOP3 CONECT HN 1 N CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 xxCONECT HOP2 1 O2 xxCONECT HOP3 1 O3 END HET FLX 57 HETNAM FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-I HETNAM 2 FLX NDOL-3-YL)ETHYL]-PHOSPHONIC ACID FORMUL FLX C21 H26 N3 O6 P1 RESIDUE FLY 41 CONECT C2 3 N1 C4 H2 CONECT C3 3 C4 N8 N10 CONECT N1 2 C2 C9 CONECT C4 3 C2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O16 CONECT C7 3 C6 O15 N8 CONECT C9 3 N1 N10 N12 CONECT C11 4 C13 C14 N12 H11 CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT C17 3 C18 C22 O16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 F24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F23 CONECT F24 1 C20 CONECT F23 1 C22 CONECT O16 2 C6 C17 CONECT O15 1 C7 CONECT N8 3 C3 C7 C25 CONECT C25 4 N8 H25 H25A H25B CONECT N10 2 C3 C9 CONECT N12 3 C9 C11 HN12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN12 1 N12 END HET FLY 41 HETNAM FLY 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amin HETNAM 2 FLY o]pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL FLY C17 H16 F2 N4 O2 RESIDUE FLZ 46 CONECT O11 2 C9 C12 CONECT C10 3 C5 C9 H10 CONECT C6 3 C5 N7 N3 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 N1 H4 CONECT C2 3 N1 N3 N20 CONECT C9 3 O11 C10 C8 CONECT C12 3 O11 C15 C19 CONECT C14 4 N7 H14 H14A H14B CONECT C22 4 C21 C23 H22 H22A CONECT C15 3 C12 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT O13 1 C8 CONECT C8 3 C9 O13 N7 CONECT C19 3 C12 C18 H19 CONECT N1 2 C4 C2 CONECT N7 3 C6 C14 C8 CONECT N3 2 C6 C2 CONECT N20 3 C2 C21 HN20 CONECT C21 4 C22 N20 C26 H21 CONECT C26 4 C21 C25 H26 H26A CONECT C25 4 C26 O24 H25 H25A CONECT O24 2 C25 C23 CONECT C23 4 C22 O24 H23 H23A CONECT H10 1 C10 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H23A 1 C23 END HET FLZ 46 HETNAM FLZ 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyr HETNAM 2 FLZ ido[2,3-d]pyrimidin-7(8H)-one FORMUL FLZ C19 H20 N4 O3 RESIDUE FM0 32 CONECT OAA 1 CAP CONECT OAB 2 PAR HOAB CONECT OAC 2 PAS HOAC CONECT OAD 2 CAP HOAD CONECT OAE 2 CAQ HOAE CONECT OAF 2 PAR HOAF CONECT OAG 1 PAR CONECT OAH 1 PAS CONECT FAI 1 CAJ CONECT CAJ 4 FAI CAQ HAJ HAJA CONECT CAK 4 CAL OAN HAK HAKA CONECT CAL 4 CAK CAQ HAL HALA CONECT CAM 4 CAP CAQ HAM HAMA CONECT OAN 2 CAK PAS CONECT OAO 2 PAR PAS CONECT CAP 3 OAA OAD CAM CONECT CAQ 4 OAE CAJ CAL CAM CONECT PAR 4 OAB OAF OAG OAO CONECT PAS 4 OAC OAH OAN OAO xxCONECT HOAB 1 OAB xxCONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE xxCONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET FM0 32 HETSYN FM0 6-fluoromevalonate 5-diphosphate HETNAM FM0 (3R)-3-(fluoromethyl)-3-hydroxy-5-{[(S)-hydroxy(phospho HETNAM 2 FM0 nooxy)phosphoryl]oxy}pentanoic acid FORMUL FM0 C6 H13 F1 O10 P2 RESIDUE FM1 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C66 HN61 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C66 4 N6 H661 H662 H663 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H661 1 C66 CONECT H662 1 C66 CONECT H663 1 C66 END HET FM1 35 HETSYN FM1 N7-METHYL-FORMYCIN A HETNAM FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRI HETNAM 2 FM1 MIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL FORMUL FM1 C11 H15 N5 O4 RESIDUE FM2 36 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C11 4 N1 H111 H112 H113 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET FM2 36 HETSYN FM2 6-METHYL-FORMYCIN A HETNAM FM2 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5 HETNAM 2 FM2 -HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL FM2 C11 H16 N5 O4 1+ RESIDUE FM4 20 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT C1 4 O P C2 H1 CONECT C2 4 O C1 C3 H2 CONECT O2 1 P2 CONECT P2 4 O2 O3 O4 O2P CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 P2 HO3 CONECT O4 2 P2 HO4 CONECT O1P 2 P HO1P CONECT O2P 2 P P2 CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 xxCONECT HO1P 1 O1P END HET FM4 20 HETNAM FM4 [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic a HETNAM 2 FM4 cid FORMUL FM4 C3 H8 O7 P2 RESIDUE FM5 34 CONECT CL2 1 C9 CONECT C9 3 CL2 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C8 3 C9 CL1 C7 CONECT CL1 1 C8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C4 CONECT C4 4 C6 PA1 C3 H4 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 HP1 CONECT OP2 2 PA1 HP2 CONECT OP3 1 PA1 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 O2 C1 CONECT O2 2 N1 HO2C CONECT C1 3 N1 O1 C5 CONECT O1 1 C1 CONECT C5 4 C1 H51C H52C H53C CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 xxCONECT HP1 1 OP1 xxCONECT HP2 1 OP2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT HO2C 1 O2 END HET FM5 34 HETNAM FM5 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOS HETNAM 2 FM5 PHONIC ACID FORMUL FM5 C11 H14 Cl2 N1 O5 P1 RESIDUE FM6 41 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 CL2 C10 CONECT CL2 1 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C4 CONECT C4 4 C6 PA1 C3 H4 CONECT PA1 4 C4 OP1 OP3 OP2 CONECT OP1 2 PA1 HP1 CONECT OP3 2 PA1 HP3 CONECT OP2 1 PA1 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 O2 C1 CONECT O2 2 N1 H2O CONECT C1 3 N1 O1 C12 CONECT O1 1 C1 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 xxCONECT HP1 1 OP1 xxCONECT HP3 1 OP3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H2O 1 O2 END HET FM6 41 HETSYN FM6 [3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl HETSYN 2 FM6 ]phosphonic acid HETNAM FM6 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl HETNAM 2 FM6 )amino]propyl]phosphonic acid FORMUL FM6 C16 H16 Cl2 N1 O5 P1 RESIDUE FM7 56 CONECT F1 1 C30 CONECT C3 4 C2 C1 H31C H32C CONECT C30 4 F1 F2 F3 C20 CONECT F2 1 C30 CONECT F3 1 C30 CONECT C20 3 C30 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 N2 CONECT N2 3 C18 C13 H2 CONECT C13 3 N2 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 C4 CONECT C4 3 C12 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 O2 C2 CONECT O2 2 N1 HA CONECT C2 4 C3 N1 H21C H22C CONECT C1 4 C3 PA1 C6 H1 CONECT PA1 4 C1 OP3 OP2 OP1 CONECT OP3 2 PA1 HP3 CONECT OP2 1 PA1 CONECT OP1 2 PA1 HP1 CONECT C6 3 C1 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL2 C8 CONECT CL2 1 C9 CONECT C8 3 C9 CL1 C7 CONECT CL1 1 C8 CONECT C7 3 C6 C8 H7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HA 1 O2 xxCONECT HP3 1 OP3 xxCONECT HP1 1 OP1 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 END HET FM7 56 HETNAM FM7 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(triflu HETNAM 2 FM7 oromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]pho HETNAM 3 FM7 sphonic acid FORMUL FM7 C23 H20 Cl2 F3 N2 O5 P1 RESIDUE FM8 50 CONECT C1 3 N1 O1 C12 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT CL1 1 C8 CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 N3 C18 C20 CONECT O2 2 N1 HO2 CONECT CL2 1 C9 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 N2 C19 CONECT C4 4 C3 C6 PA1 H4 CONECT N4 2 C19 C20 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 CL1 C7 C9 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C1 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 N2 C13 H18 H18A CONECT C19 3 N3 N4 H19 CONECT C20 3 N2 N4 H20 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 1 PA1 CONECT OP2 2 PA1 HOP2 CONECT OP3 2 PA1 HOP3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET FM8 50 HETNAM FM8 [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-tri HETNAM 2 FM8 azol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid FORMUL FM8 C19 H19 Cl2 N4 O5 P1 RESIDUE FMA 94 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 C3' CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1B CONECT C10 3 N1 C4A N10 CONECT C1B 4 N10 C2B H1'1 H1'2 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B HO2' CONECT C3B 4 C2B O3' C4B H3B CONECT O3' 2 C3B HO3' CONECT C4B 4 C3B O4' C5B H4' CONECT O4' 2 C4B HO4' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1' 3 O1' O2' C2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2A CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C6 C2' C4' H3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5B H5D CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C11 H9'1 H9'2 CONECT C11 4 C9' C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN3 1 N3 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1B CONECT H1'2 1 C1B CONECT H2' 1 C2B CONECT HO2' 1 O2B CONECT H3B 1 C3B CONECT HO3' 1 O3' CONECT H4' 1 C4B CONECT HO4' 1 O4' CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HO2A 1 O2' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET FMA 94 HETNAM FMA 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE FORMUL FMA C31 H47 N4 O11 P1 RESIDUE FMB 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET FMB 31 HETNAM FMB FORMYCIN B FORMUL FMB C10 H12 N4 O5 RESIDUE FMC 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO5' 1 O5' CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET FMC 32 HETNAM FMC (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-a HETNAM 2 FMC nhydro-D-ribitol FORMUL FMC C10 H13 N5 O4 RESIDUE FMD 48 CONECT F17 1 C1 CONECT C1 3 F17 C2 C6 CONECT C2 3 C1 C18 C3 CONECT C18 2 C2 C19 CONECT C19 2 C18 C20 CONECT C20 4 C19 O27 C23 H20 CONECT O27 2 C20 H27 CONECT C23 4 C20 N28 C24 H23 CONECT N28 3 C23 H281 H282 CONECT C24 4 C23 O26 C25 H24 CONECT O26 2 C24 H26 CONECT C25 4 C24 H251 H252 H253 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N9 C5 CONECT N9 3 C4 C8 HN9 CONECT C8 3 N9 O10 C7 CONECT O10 1 C8 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C3 C8 C11 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 O21 C14 CONECT O21 2 C13 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 H16 CONECT H20 1 C20 CONECT H27 1 O27 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN9 1 N9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H11 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 END HET FMD 48 HETNAM FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUOR HETNAM 2 FMD O-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3 HETNAM 3 FMD -DIHYDRO-INDOL-2-ONE FORMUL FMD C20 H20 F1 N3 O4 RESIDUE FME 22 CONECT N 3 CN CA H CONECT CN 3 N O1 HCN CONECT O1 1 CN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET FME 22 HETNAM FME N-FORMYLMETHIONINE FORMUL FME C6 H11 N1 O3 S1 RESIDUE FMF 22 CONECT C5 4 C4 C6 O H5 CONECT C2 4 F2 C3 C1 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O F1 H1 CONECT F1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET FMF 22 HETSYN FMF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE HETNAM FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE FORMUL FMF C6 H10 F2 O4 RESIDUE FMG 41 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT F1' 1 C2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H8 1 C8 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET FMG 41 HETNAM FMG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 FMG ofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium FORMUL FMG C11 H16 F1 N5 O7 P1 1+ RESIDUE FMI 80 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C2B 4 C1B CLB CMB C3B CONECT CLB 4 C2B HLB1 HLB2 HLB3 CONECT CMB 4 C2B CNB HMB1 HMB2 CONECT CNB 4 CMB HNB1 HNB2 HNB3 CONECT C3B 3 C4B C2B OAB CONECT OAB 1 C3B CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT HLB3 1 CLB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HNB1 1 CNB CONECT HNB2 1 CNB CONECT HNB3 1 CNB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET FMI 80 HETNAM FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER FORMUL FMI C34 H36 Fe1 N4 O5 2+ RESIDUE FMJ 31 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C8 C7 CONECT C5 3 C2 N10 C11 CONECT C6 3 C2 C12 O9 CONECT C14 3 C8 C17 H14 CONECT C16 3 N18 C11 H16 CONECT N19 3 C15 HN19 HN1A CONECT C15 3 N19 N10 N18 CONECT N10 2 C5 C15 CONECT N18 2 C16 C15 CONECT C11 3 C5 C16 H11 CONECT C12 4 C6 H12 H12A H12B CONECT O9 2 C6 N4 CONECT N4 2 C1 O9 CONECT C8 3 C3 C14 H8 CONECT C17 3 C14 C13 H17 CONECT C13 3 C17 C7 H13 CONECT C7 3 C3 C13 H7 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H7 1 C7 END HET FMJ 31 HETNAM FMJ 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine FORMUL FMJ C14 H12 N4 O1 RESIDUE FMK 46 CONECT C21 3 C20 C16 F22 CONECT C20 3 C21 C19 H20 CONECT C24 4 N10 H24 H24A H24B CONECT C18 3 C17 C19 H18 CONECT C6 3 C8 N7 H6 CONECT C2 4 C3 N1 C30 H2 CONECT C3 4 C2 N25 H3 H3A CONECT C4 3 N1 N5 N7 CONECT C11 3 C12 O14 N10 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C8 H13 CONECT C16 3 C21 C17 O15 CONECT C17 3 C18 C16 H17 CONECT C8 3 C6 C13 C9 CONECT C9 3 C8 N10 N5 CONECT N1 3 C2 C4 HN1 CONECT C19 3 C20 C18 F23 CONECT F23 1 C19 CONECT F22 1 C21 CONECT O15 2 C12 C16 CONECT O14 1 C11 CONECT N10 3 C24 C11 C9 CONECT N5 2 C4 C9 CONECT N7 2 C6 C4 CONECT C30 4 C2 H30 H30A H30B CONECT N25 3 C3 N29 N26 CONECT N29 2 N25 C28 CONECT C28 3 N29 N27 H28 CONECT N27 2 C28 N26 CONECT N26 2 N25 N27 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 END HET FMK 46 HETNAM FMK 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2 HETNAM 2 FMK H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H HETNAM 3 FMK )-one FORMUL FMK C18 H16 F2 N8 O2 RESIDUE FML 41 CONECT C1 3 N2 C5 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 O10 N4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C5 N4 N7 CONECT C9 3 C5 N8 N12 CONECT C11 3 C20 C24 O10 CONECT C13 4 C14 C15 N12 H13 CONECT C14 4 C13 S16 H14 H14A CONECT C15 4 C13 H15 H15A H15B CONECT F26 1 C22 CONECT C22 3 F26 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C11 C21 H20 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 F25 CONECT F25 1 C24 CONECT O10 2 C3 C11 CONECT N4 2 C3 C6 CONECT N7 3 C6 N8 HN7 CONECT N8 2 C9 N7 CONECT N12 3 C9 C13 HN12 CONECT S16 4 C14 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 4 S16 H19 H19A H19B CONECT H1 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN7 1 N7 CONECT HN12 1 N12 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET FML 41 HETNAM FML 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfo HETNAM 2 FML nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine FORMUL FML C15 H15 F2 N5 O3 S1 RESIDUE FMM 66 CONECT C1 4 S2 H11A H12 H13 CONECT S2 4 C1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 3 C8 C10 O13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C9 C12 CONECT C14 3 C12 C15 C40 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C39 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 C39 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 C38 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C36 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C29 C33 H35 CONECT C36 3 C26 CL3 C38 CONECT CL3 1 C36 CONECT C38 3 C23 C36 H38 CONECT C39 3 C17 C21 C40 CONECT C40 3 C14 C39 H40 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H40 1 C40 END HET FMM 66 HETNAM FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(M HETNAM 2 FMM ETHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLIN HETNAM 3 FMM AMINE FORMUL FMM C29 H26 Cl1 F1 N4 O4 S1 RESIDUE FMN 52 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET FMN 52 HETSYN FMN RIBOFLAVIN MONOPHOSPHATE HETNAM FMN FLAVIN MONONUCLEOTIDE FORMUL FMN C17 H21 N4 O9 P1 RESIDUE FMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' C9 H1' CONECT C9 3 C1' N8 C4 CONECT N8 2 C9 N7 CONECT N7 3 N8 C5 HN7 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET FMP 37 HETNAM FMP FORMYCIN-5'-MONOPHOSPHATE FORMUL FMP C10 H14 N5 O7 P1 RESIDUE FMQ 26 CONECT F12 1 C9 CONECT C9 3 F12 C8 C10 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C6 H2 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C6 H4 CONECT C6 3 C7 C11 N3 CONECT N3 3 C6 C2 N4 CONECT C2 3 N3 C13 C1 CONECT C13 4 C2 H5 H6 H7 CONECT N4 2 N3 C5 CONECT C5 3 N4 C1 H8 CONECT C1 3 C2 C5 C14 CONECT C14 4 C1 O15 H9 H10 CONECT O15 2 C14 H11 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C5 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 O15 END HET FMQ 26 HETNAM FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol FORMUL FMQ C11 H11 F1 N2 O1 RESIDUE FMR 10 CONECT C4 3 C3 O4A O4B CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1A O1B CONECT O4A 1 C4 CONECT O4B 1 C4 CONECT O1A 1 C1 CONECT O1B 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 END HET FMR 10 HETNAM FMR FUMARATE FORMUL FMR C4 H2 O4 2- RESIDUE FMS 10 CONECT C 4 F1 F2 F3 S CONECT F1 1 C CONECT F2 1 C CONECT F3 1 C CONECT S 4 C N O1 O2 CONECT N 3 S HN1 HN2 CONECT O1 1 S CONECT O2 1 S CONECT HN1 1 N CONECT HN2 1 N END HET FMS 10 HETNAM FMS TRIFLUOROMETHANE SULFONAMIDE FORMUL FMS C1 H2 F3 N1 O2 S1 RESIDUE FMT 5 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C HO2 CONECT H 1 C CONECT HO2 1 O2 END HET FMT 5 HETNAM FMT FORMIC ACID FORMUL FMT C1 H2 O2 RESIDUE FMU 39 CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT C5 4 C5M C6 C4 F CONECT C2 3 N1 N3 O2 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C1' 4 N1 C2' O4' H1' CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HB CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P HO1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT F 1 C5 CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H3P 1 O3P xxCONECT HO1 1 O1P END HET FMU 39 HETNAM FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE FORMUL FMU C10 H16 F1 N2 O9 P1 RESIDUE FMV 72 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C20 O22 C23 CONECT O22 2 C22 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 O22 C24 C26 CONECT C26 4 C25 O26 C27 C28 CONECT O26 2 C26 HO26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET FMV 72 HETNAM FMV (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-met HETNAM 2 FMV hylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3- HETNAM 3 FMV diol FORMUL FMV C28 H40 O4 RESIDUE FMX 46 CONECT O6 1 C6 CONECT C6 3 O6 N2 C5 CONECT N2 3 C6 N1 C3 CONECT N1 3 N2 C21 HN11 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C3 3 N2 O4 O3 CONECT O4 2 C3 C5 CONECT O3 1 C3 CONECT C5 4 C6 O4 C7 C8 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O14 2 C11 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT HN11 1 N1 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 END HET FMX 46 HETSYN FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-OXAZOL HETSYN 2 FMX IDINEDIONE HETNAM FMX FAMOXADONE FORMUL FMX C22 H18 N2 O4 RESIDUE FMY 64 CONECT C01 3 C03 C23 H01 CONECT C02 3 C04 C23 H02 CONECT C03 3 C01 C26 H03 CONECT C04 3 C02 C26 H04 CONECT C05 3 N17 N30 H05 CONECT C06 3 C22 C24 H06 CONECT C07 3 C22 C25 H07 CONECT C08 3 C24 C25 H08 CONECT C09 4 C13 O20 H09 H09A CONECT C10 4 C14 O20 H10 H10A CONECT C11 4 C15 O21 H11 H11A CONECT C12 4 C16 O21 H12 H12A CONECT C13 4 C09 N28 H13 H13A CONECT C14 4 C10 N28 H14 H14A CONECT C15 4 C11 N29 H15 H15A CONECT C16 4 C12 N29 H16 H16A CONECT N17 2 C05 C27 CONECT N18 2 C27 N30 CONECT N19 2 C23 C31 CONECT O20 2 C09 C10 CONECT O21 2 C11 C12 CONECT C22 3 C06 C07 F37 CONECT C23 3 C01 C02 N19 CONECT C24 3 C06 C08 C33 CONECT C25 3 C07 C08 N28 CONECT C26 3 C03 C04 N30 CONECT C27 3 N17 N18 N29 CONECT N28 3 C13 C14 C25 CONECT N29 3 C15 C16 C27 CONECT N30 3 C05 N18 C26 CONECT C31 3 N19 N31 N32 CONECT N31 3 C31 C35 HN31 CONECT N32 2 C31 C33 CONECT C33 3 C24 N32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 N31 C34 H35 CONECT F37 1 C22 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN31 1 N31 CONECT H34 1 C34 CONECT H35 1 C35 END HET FMY 64 HETNAM FMY N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2( HETNAM 2 FMY 1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl) HETNAM 3 FMY aniline FORMUL FMY C26 H27 F1 N8 O2 RESIDUE FMZ 55 CONECT C14 4 C13 N1 C15 H14 CONECT C6 4 C12 C16 C1 S1 CONECT C12 4 C6 N3 C2 H12 CONECT C13 4 C14 N3 S1 H13 CONECT N1 3 C14 C3 HN1 CONECT C3 3 N1 O3 CAK CONECT N3 3 C12 C13 HN3 CONECT O1 2 C2 HO1 CONECT C2 3 C12 O1 O2 CONECT O2 1 C2 CONECT C16 4 C6 H16 H16A H16B CONECT C1 4 C6 H1 H1A H1B CONECT S1 2 C6 C13 CONECT C15 3 C14 O4 H15 CONECT O4 1 C15 CONECT O3 1 C3 CONECT CAK 4 C3 NAL CAS HAK CONECT NAL 3 CAK NAI HNAL CONECT NAI 3 NAL CAU CAM CONECT CAU 4 NAI CAV HAU HAUA CONECT CAV 4 CAU NAO HAV HAVA CONECT NAO 3 CAV CAM HNAO CONECT CAM 3 NAI NAO OAR CONECT OAR 1 CAM CONECT CAS 3 CAK CAZ CBA CONECT CAZ 3 CAS CBC HAZ CONECT CBC 3 CAZ CBD HBC CONECT CBD 3 CBC CBB HBD CONECT CBB 3 CBD CBA HBB CONECT CBA 3 CAS CBB HBA CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H15 1 C15 CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAO 1 NAO CONECT HAZ 1 CAZ CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBB 1 CBB CONECT HBA 1 CBA END HET FMZ 55 HETNAM FMZ (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoim HETNAM 2 FMZ idazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3- HETNAM 3 FMZ thiazolidine-4-carboxylic acid FORMUL FMZ C19 H25 N5 O5 S1 RESIDUE FN5 69 CONECT P 4 O2P O1P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O2P 2 P C10 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O1P 2 P HO1P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT C10 4 O2P O9 C14 H14 CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO1P 1 O1P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O9 2 C10 C11 CONECT C11 4 O9 C12 C17 H15 CONECT C12 4 C11 C13 N41 H16 CONECT C13 4 C12 C14 O10 H17 CONECT C14 4 C10 C13 F1 H18 CONECT F1 1 C14 CONECT O10 2 C13 H19 CONECT N41 3 C12 C15 H20 CONECT C15 3 N41 O11 C16 CONECT O11 1 C15 CONECT C16 4 C15 H21 H22 H23 CONECT C17 4 C11 C18 O14 H24 CONECT C18 4 C17 C19 O13 H25 CONECT C19 4 C18 O12 H26 H27 CONECT O12 2 C19 H28 CONECT O13 2 C18 H29 CONECT O14 2 C17 H30 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 O10 CONECT H20 1 N41 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 O12 CONECT H29 1 O13 CONECT H30 1 O14 END HET FN5 69 HETNAM FN5 CMP-3F(a)-Neu5Ac FORMUL FN5 C19 H30 F1 N4 O14 P1 RESIDUE FNA 30 CONECT C1 3 C2 C3 H1 CONECT N1 3 C4 C9 HN1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 N1 C2 C6 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C9 C15 CONECT C8 3 C7 C10 C14 CONECT C9 3 N1 C7 C11 CONECT C10 3 C8 C12 H110 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 H112 CONECT C13 3 C14 C16 H13 CONECT C14 3 C8 C13 H14 CONECT C15 3 C7 C16 H15 CONECT C16 3 C13 C15 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H110 1 C10 CONECT H11 1 C11 CONECT H112 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET FNA 30 HETNAM FNA N-phenylnaphthalen-1-amine FORMUL FNA C16 H13 N1 RESIDUE FNE 9 CONECT NI 2 FE S4 CONECT C1 2 FE O1 CONECT C2 2 FE O2 CONECT C3 2 FE O3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT S4 2 NI FE END HET FNE 9 HETNAM FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S) HETNAM 2 FNE NICKEL(II)](FE-NI) FORMUL FNE C3 Fe1 Ni1 O3 S1 RESIDUE FNF 64 CONECT O1F 1 C1F CONECT C1F 3 O1F N3Q H1 CONECT N3Q 3 C1F C3Q H2 CONECT C3Q 4 N3Q C2Q C4Q H3 CONECT C2Q 4 C3Q O2Q C1Q H4 CONECT O2Q 2 C2Q H5 CONECT C4Q 4 C3Q O4Q C5Q H6 CONECT O4Q 2 C4Q H7 CONECT C5Q 4 C4Q C6Q O5Q H8 CONECT C6Q 4 C5Q H9 H10 H11 CONECT O5Q 2 C5Q C1Q CONECT C1Q 4 C2Q O5Q O3B H12 CONECT O3B 2 C1Q PB CONECT PB 4 O3B O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB H13 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H15 H16 CONECT C4' 4 C5' O4' C3' H17 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H18 CONECT O3' 2 C3' H19 CONECT C2' 4 C3' C1' H20 H21 CONECT C1' 4 O4' C2' N1 H22 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H23 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H24 H25 H26 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H27 CONECT O4 1 C4 CONECT H1 1 C1F CONECT H2 1 N3Q CONECT H3 1 C3Q CONECT H4 1 C2Q CONECT H5 1 O2Q CONECT H6 1 C4Q CONECT H7 1 O4Q CONECT H8 1 C5Q CONECT H9 1 C6Q CONECT H10 1 C6Q CONECT H11 1 C6Q CONECT H12 1 C1Q xxCONECT H13 1 O1B xxCONECT H14 1 O2A CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C1' CONECT H23 1 C6 CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M CONECT H27 1 N3 END HET FNF 64 HETNAM FNF (2R,3R,4S,5R,6R)-4-(formylamino)-3,5-dihydroxy-6-methyl HETNAM 2 FNF tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-met HETNAM 3 FNF hyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrof HETNAM 4 FNF uran-2-yl]methyl dihydrogen diphosphate (non-preferred HETNAM 5 FNF name) FORMUL FNF C17 H27 N3 O15 P2 RESIDUE FNG 40 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO61 CONECT C7 3 O1 C12 C8 CONECT C12 3 C7 C11 H121 CONECT C11 3 C12 C10 N16 CONECT C10 3 C11 C9 H101 CONECT C9 3 C10 C8 C13 CONECT C8 3 C7 C9 H81 CONECT N16 3 C11 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT C13 3 C9 N15 O14 CONECT N15 3 C13 H151 H152 CONECT O14 1 C13 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO61 1 O6 CONECT H121 1 C12 CONECT H101 1 C10 CONECT H81 1 C8 CONECT H151 1 N15 CONECT H152 1 N15 END HET FNG 40 HETNAM FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE FORMUL FNG C13 H16 N2 O9 RESIDUE FNH 109 CONECT C1 3 O2 C3 N10 CONECT O2 1 C1 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51A H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C25 H91 H92 CONECT N10 3 C1 C11 H10 CONECT C11 4 N10 C12 C18 H11 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C17 4 C12 C16 H171 H172 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT C18 3 C11 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C9 C24 C26 CONECT C29 3 C21 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C37 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT O36 1 C37 CONECT C37 3 C32 O36 C43 CONECT O38 1 C43 CONECT N39 3 C40 C43 H39 CONECT C40 4 N39 C41 H401 H402 CONECT C41 3 C40 O42 N44 CONECT O42 1 C41 CONECT C43 3 C37 O38 N39 CONECT N44 3 C41 C45 H44 CONECT C45 4 N44 C46 C52 H45 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C51 3 C46 C50 H51 CONECT C48 3 C47 C49 H48 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C52 3 C45 O53 O54 CONECT O53 1 C52 CONECT O54 2 C52 H54 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H39 1 N39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H54 1 O54 END HET FNH 109 HETNAM FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7- HETNAM 2 FNH DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBON HETNAM 3 FNH YL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACI HETNAM 4 FNH D FORMUL FNH C41 H55 N5 O8 RESIDUE FNI 45 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 N11 CONECT C10 3 C8 O22 N24 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 C19 O23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 1 C10 CONECT O23 2 C18 HO23 CONECT N24 3 C10 C25 HN24 CONECT C25 3 N24 N26 C30 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 H27 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO23 1 O23 CONECT HN24 1 N24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET FNI 45 HETNAM FNI 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)f HETNAM 2 FNI uro[2,3-c]pyridine-2-carboxamide FORMUL FNI C22 H15 N5 O3 RESIDUE FNK 102 CONECT O 1 CA CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 3 CA C4X C5X CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT CA 3 O N5 CB CONECT PA 4 O1A O2A O3P O5B CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4X CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 2 PA HO1A CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 3 C4 N5 C10 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT H1' 1 C1' CONECT H1'A 1 C1' xxCONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET FNK 102 HETNAM FNK [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FNK etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5 HETNAM 3 FNK -(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g HETNAM 4 FNK ]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen HETNAM 5 FNK diphosphate FORMUL FNK C32 H43 N9 O16 P2 RESIDUE FNM 39 CONECT N1 3 N2 C21 HN1 CONECT N2 3 N1 C3 C6 CONECT C3 3 N2 S3 N4 CONECT S3 2 C3 C27 CONECT N4 2 C3 C5 CONECT C5 4 N4 C6 C7 C8 CONECT C6 3 N2 C5 O6 CONECT O6 1 C6 CONECT C7 4 C5 H7 H7A H7B CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 S3 H27 H27A H27B CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET FNM 39 HETNAM FNM (5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamin HETNAM 2 FNM o)-3,5-dihydro-4H-imidazol-4-one FORMUL FNM C17 H17 N3 O1 S1 RESIDUE FNN 15 CONECT F 1 C3 CONECT N 3 O1 O2 C4 CONECT O 2 C1 HO CONECT C1 3 O C2 C6 CONECT O1 1 N CONECT C2 3 C1 C3 H2 CONECT O2 1 N CONECT C3 3 F C2 C4 CONECT C4 3 N C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO 1 O CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET FNN 15 HETNAM FNN 3-fluoro-4-nitrophenol FORMUL FNN C6 H4 F1 N1 O3 RESIDUE FNP 34 CONECT C1 4 C8 F1 F2 P1 CONECT C2 3 C3 C11 C12 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C2 C10 H11 CONECT C12 4 C2 F3 F4 P2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT F3 1 C12 CONECT F4 1 C12 CONECT P2 4 C12 OP4 OP5 OP6 CONECT OP4 1 P2 CONECT OP5 2 P2 HO5 CONECT OP6 2 P2 HO6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP3 xxCONECT HO5 1 OP5 xxCONECT HO6 1 OP6 END HET FNP 34 HETNAM FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUO HETNAM 2 FNP RO-METHYL}-PHOSPHONIC ACID FORMUL FNP C12 H10 F4 O6 P2 RESIDUE FNR 54 CONECT C9A 3 N10 C5A C9 CONECT N10 3 C9A CAA C1' CONECT CAA 3 N10 N1 C4A CONECT N1 3 CAA C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 CAA C4 N5 CONECT N5 3 C4A C5A H5 CONECT C5A 3 C9A N5 C6 CONECT C6 3 C5A C7 H7 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H4 CONECT O3' 2 C3' H3' CONECT C4' 4 C3' O4' C5' H2 CONECT O4' 2 C4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT HN1 1 N1 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H7 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H6 1 C2' CONECT H2' 1 O2' CONECT H4 1 C3' CONECT H3' 1 O3' CONECT H2 1 C4' CONECT H4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1 1 O1P xxCONECT H3P 1 O3P END HET FNR 54 HETSYN FNR TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE HETNAM FNR 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[ HETNAM 2 FNR G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL FORMUL FNR C17 H23 N4 O9 P1 RESIDUE FNS 56 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 3 C4A S C5A CONECT S 4 N5 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET FNS 56 HETNAM FNS N-SULFO-FLAVIN MONONUCLEOTIDE FORMUL FNS C17 H21 N4 O12 P1 S1 RESIDUE FNT 31 CONECT C1 3 C2 C6 H1 CONECT CL1 1 C7 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 CL1 C2 N8 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C12 CONECT C08 4 C15 H08 H08A H08B CONECT C10 3 C3 C9 O19 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 C08 N14 C16 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO18 CONECT O19 2 C10 HO19 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT HO18 1 O18 END HET FNT 31 HETNAM FNT (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]a HETNAM 2 FNT mino}propanoic acid FORMUL FNT C13 H11 Cl1 N2 O4 RESIDUE FNU 36 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N2 O2 CONECT N2 3 C2 C4 HN2 CONECT O2 1 C2 CONECT N3 3 C6 HN3 H14 CONECT C4 3 N2 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 F24 CONECT C6 3 N1 N3 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT F24 1 C5 CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H14 1 N3 END HET FNU 36 HETNAM FNU 6-amino-5-fluorouridine 5'-(dihydrogen phosphate) FORMUL FNU C9 H13 F1 N3 O9 P1 RESIDUE FNZ 39 CONECT C1 4 C2 C10 N2 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 2 C13 N1 CONECT C17 3 N3 N4 H17 CONECT C18 3 N2 N4 H18 CONECT O2 2 C2 HA CONECT F7 1 C7 CONECT N1 1 C16 CONECT N2 3 C1 C18 N3 CONECT N3 2 C17 N2 CONECT N4 2 C17 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HA 1 O2 END HET FNZ 39 HETNAM FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRI HETNAM 2 FNZ AZOL-1-YL)PROPYL]BENZONITRILE FORMUL FNZ C18 H15 F1 N4 O1 RESIDUE FO1 43 CONECT N1 2 C1 C13 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 HN3 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H21 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C9 HC7 CONECT C9 3 C7 O10 C11 CONECT O10 2 C9 HC82 CONECT C11 3 C9 C12 HC9 CONECT C12 3 C5 C11 N3 CONECT N3 3 C12 C13 C14 CONECT C13 3 N1 C3 N3 CONECT C14 4 N3 C15 HC11 HC12 CONECT C15 4 C14 O3 C16 HC2' CONECT O3 2 C15 HO2' CONECT C16 4 C15 O4 C17 HC3' CONECT O4 2 C16 HO3' CONECT C17 4 C16 O5 C18 HC4' CONECT O5 2 C17 HO4' CONECT C18 4 C17 O6 HC51 HC52 CONECT O6 2 C18 HO5' CONECT HN3 1 N2 CONECT HC6 1 C6 CONECT HC82 1 O10 CONECT HC9 1 C11 CONECT HC11 1 C14 CONECT HC12 1 C14 CONECT HC2' 1 C15 CONECT HO2' 1 O3 CONECT HC3' 1 C16 CONECT HO3' 1 O4 CONECT HC4' 1 C17 CONECT HO4' 1 O5 CONECT HC51 1 C18 CONECT HC52 1 C18 CONECT HO5' 1 O6 CONECT H21 1 C4 CONECT HC7 1 C7 END HET FO1 43 HETSYN FO1 7,8-didemethyl-8-hydroxy-5-deazariboflavin HETNAM FO1 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5- HETNAM 2 FO1 b]quinolin-10(2H)-yl)-D-ribitol FORMUL FO1 C16 H17 N3 O7 RESIDUE FO5 35 CONECT C 3 O C1 N1 CONECT N 1 C2 CONECT O 1 C CONECT S 2 C10 C13 CONECT C1 4 C C2 H1 H1A CONECT N1 3 C C3 C7 CONECT O1 2 N2 C8 CONECT C2 2 N C1 CONECT N2 2 O1 C9 CONECT C3 4 N1 C4 H3 H3A CONECT N3 2 C8 C9 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N1 C6 H7 H7A CONECT C8 3 O1 N3 C5 CONECT C9 3 N2 N3 C10 CONECT C10 3 S C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 S C12 H13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET FO5 35 HETNAM FO5 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pipe HETNAM 2 FO5 ridin-1-yl}propanenitrile FORMUL FO5 C14 H14 N4 O2 S1 RESIDUE FOA 12 CONECT C1 3 C2 O6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O8 H5 CONECT O6 1 C1 CONECT O7 2 C1 HO7 CONECT O8 2 C2 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO7 1 O7 END HET FOA 12 HETNAM FOA 2-FUROIC ACID FORMUL FOA C5 H4 O3 RESIDUE FOB 33 CONECT CH3 4 C1 H1 H2 H3 CONECT O2 2 N1 H4 CONECT N1 3 O2 C1 C2 CONECT C1 3 CH3 N1 O1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 PA1 CG H9 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 H10 CONECT OP2 1 PA1 CONECT OP3 2 PA1 H11 CONECT CG 3 C4 CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CD2 3 CG CE2 H13 CONECT CE1 3 CD1 NZ H14 CONECT CE2 3 CD2 NZ H15 CONECT NZ 2 CE1 CE2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H4 1 O2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 xxCONECT H10 1 OP1 xxCONECT H11 1 OP3 CONECT H12 1 CD1 CONECT H13 1 CD2 CONECT H14 1 CE1 CONECT H15 1 CE2 END HET FOB 33 HETNAM FOB [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p HETNAM 2 FOB hosphonic acid FORMUL FOB C10 H15 N2 O5 P1 RESIDUE FOC 25 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET FOC 25 HETNAM FOC FUCITOL FORMUL FOC C6 H14 O5 RESIDUE FOE 40 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 4 SG C2 H11A H12A CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C6 C10 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 N4 C5 C7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C9 C13 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 F14 CONECT F14 1 C13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HXT 1 OXT END HET FOE 40 HETNAM FOE 2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N- HETNAM 2 FOE ISOPROPYL-ACETAMIDE FORMUL FOE C14 H19 F1 N2 O3 S1 RESIDUE FOG 33 CONECT C 3 O1 CA1 OXT CONECT O1 1 C CONECT CA1 4 C CM HA1 HA2 CONECT CM 4 CA1 CH HM HM1 CONECT CH 4 CM OH CA HCH CONECT OH 2 CH HO1 CONECT CA 4 CH N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH 1 CH CONECT HO1 1 OH CONECT HM1 1 CM CONECT HA2 1 CA1 CONECT HXT 1 OXT END HET FOG 33 HETNAM FOG (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL FOG C12 H17 N1 O3 RESIDUE FOH 42 CONECT C1 4 C2 H11 H21 H31 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H13 H23 H33 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H18 H28 H38 CONECT C9 3 C7 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H133 H132 H131 CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H31 1 C1 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 END HET FOH 42 HETNAM FOH FARNESOL FORMUL FOH C15 H26 O1 RESIDUE FOI 40 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 N14 CONECT C8 3 C7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT C13 4 O12 H13 H13A H13B CONECT N14 3 C7 C15 HN14 CONECT C15 4 N14 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 N24 CONECT N24 3 C23 O25 HN24 CONECT O25 2 N24 HO25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN24 1 N24 CONECT HO25 1 O25 CONECT H15 1 C15 END HET FOI 40 HETSYN FOI (E)-methyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-y HETSYN 2 FOI lamino)furo[2,3-c]pyridine-2-carboxylate HETNAM FOI methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}fu HETNAM 2 FOI ro[2,3-c]pyridine-2-carboxylate FORMUL FOI C18 H15 N3 O4 RESIDUE FOK 63 CONECT C1 4 O2 C2 C10 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 O3 C7 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 O4 C8 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 O1 C9 C17 CONECT O1 2 C8 C13 CONECT C9 4 C8 O6 C10 C11 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 O7 C12 CONECT O7 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H151 H152 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C8 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C10 H201 H202 H203 CONECT C21 3 O4 O5 C22 CONECT O5 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET FOK 63 HETNAM FOK FORSKOLIN FORMUL FOK C22 H34 O7 RESIDUE FOL 51 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET FOL 51 HETNAM FOL FOLIC ACID FORMUL FOL C19 H19 N7 O6 RESIDUE FOM 21 CONECT O2 2 N1 HO2 CONECT N1 3 O2 C1 C2 CONECT C1 3 N1 O1 H1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 PA1 H41 H42 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 1 PA1 CONECT OP2 2 PA1 HP2 CONECT OP3 2 PA1 HP3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 END HET FOM 21 HETSYN FOM FOSMIDOMYCIN HETNAM FOM 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID FORMUL FOM C4 H10 N1 O5 P1 RESIDUE FON 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H61 CONECT C7 4 C6 N8 H7 HC72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 3 N5 O3 HCP1 CONECT O3 1 CP1 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H61 1 C6 CONECT H7 1 C7 CONECT HC72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 END HET FON 57 HETSYN FON [6R]-5-FORMYL-5,6,7,8-TETRAHYDROFOLATE; 6R-FOLINIC ACID HETNAM FON N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahy HETNAM 2 FON dropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutam HETNAM 3 FON ic acid FORMUL FON C20 H23 N7 O7 RESIDUE FOO 34 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT N 2 CA H CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 2 C HA CONECT CB 3 CA C7 HB CONECT OXT 1 C CONECT C7 3 C4 CB H7 CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H7 1 C7 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H 1 N CONECT HB 1 CB CONECT HA 1 O END HET FOO 34 HETNAM FOO (3E)-4-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRI HETNAM 2 FOO DIN-4-YL}-2-IMINOBUT-3-ENOIC ACID FORMUL FOO C11 H13 N2 O7 P1 RESIDUE FOP 15 CONECT N4 4 C5 H41 H42 H43 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 O7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT O7 2 C6 HO7 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H43 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO7 1 O7 END HET FOP 15 HETSYN FOP F-LOOP OF VITAMIN B12 HETNAM FOP 2-HYDROXY-PROPYL-AMMONIUM FORMUL FOP C3 H10 N1 O1 1+ RESIDUE FOQ 33 CONECT CH3 4 C1 H1 H2 H3 CONECT O2 2 N1 H4 CONECT N1 3 O2 C1 C2 CONECT C1 3 CH3 N1 O1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 PA1 CG H9 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 H10 CONECT OP2 1 PA1 CONECT OP3 2 PA1 H11 CONECT CG 3 C4 CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CD2 3 CG CE2 H13 CONECT CE1 3 CD1 NZ H14 CONECT CE2 3 CD2 NZ H15 CONECT NZ 2 CE1 CE2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H4 1 O2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 xxCONECT H10 1 OP1 xxCONECT H11 1 OP3 CONECT H12 1 CD1 CONECT H13 1 CD2 CONECT H14 1 CE1 CONECT H15 1 CE2 END HET FOQ 33 HETNAM FOQ [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p HETNAM 2 FOQ hosphonic acid FORMUL FOQ C10 H15 N2 O5 P1 RESIDUE FOR 4 CONECT C 3 O H1 H2 CONECT O 1 C CONECT H1 1 C CONECT H2 1 C END HET FOR 4 HETNAM FOR FORMYL GROUP FORMUL FOR C1 H2 O1 RESIDUE FOS 28 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 O H1 H2A CONECT O 2 C C' CONECT C' 3 O O' N CONECT O' 1 C' CONECT N 3 C' CM HN CONECT CM 4 N P HM1 HM2 CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET FOS 28 HETNAM FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE FORMUL FOS C9 H12 N1 O5 P1 RESIDUE FOT 15 CONECT C2 3 O2 N3 N1 CONECT C6 3 C5 N1 O6 CONECT C5 3 C6 F5 C4 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT N1 3 C2 C6 HN1 CONECT O6 1 C6 CONECT F5 1 C5 CONECT C4 3 C5 N3 C41 CONECT C41 3 C4 O42 O41 CONECT O42 1 C41 CONECT O41 2 C41 HO41 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HO41 1 O41 END HET FOT 15 HETSYN FOT 5-FLUOROOROTIC ACID HETNAM FOT 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBO HETNAM 2 FOT XYLIC ACID FORMUL FOT C5 H3 F1 N2 O4 RESIDUE FOU 17 CONECT O1 2 C1 H1 CONECT C1 4 O1 N1 C4 H2 CONECT N1 3 C1 C2 H3 CONECT C2 3 N1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H4 CONECT C3 4 N2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C1 C3 F1 H7 CONECT F1 1 C4 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 END HET FOU 17 HETSYN FOU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE HETNAM FOU (5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)- HETNAM 2 FOU DIONE FORMUL FOU C4 H7 F1 N2 O3 RESIDUE FOX 42 CONECT O1P 1 P CONECT P 4 O1P O2P O5' O3P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C6' C2' N9 H1' CONECT N9 3 C1' C4 H9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H9 1 N9 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H7 1 N7 CONECT H8 1 C8 xxCONECT HOP3 1 O3P END HET FOX 42 HETNAM FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYD HETNAM 2 FOX ROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'- HETNAM 3 FOX PHOSPHATE FORMUL FOX C11 H18 N5 O7 P1 RESIDUE FOZ 57 CONECT C 3 N O C11 CONECT N 3 C CA HN CONECT O 1 C CONECT N1 3 C2 C8A HN1 CONECT O1 1 CT CONECT C2 3 N1 N3 NA2 CONECT O2 2 CT HO2 CONECT N3 2 C2 C4 CONECT O3 1 CP1 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C6 C4A CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT CT 3 O1 O2 CA CONECT N10 3 C9 C14 HN10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CP1 3 O3 N5 HP1 CONECT H6 1 C6 CONECT HA 1 CA CONECT HN 1 N CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN1 1 N1 CONECT HN8 1 N8 CONECT HP1 1 CP1 CONECT HO2 1 O2 CONECT HOE2 1 OE2 END HET FOZ 57 HETNAM FOZ N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahyd HETNAM 2 FOZ ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL FOZ C20 H23 N7 O7 RESIDUE FP0 46 CONECT C2 4 C3 C12 O1 H2 CONECT C6 4 C5 C11 C7 C15 CONECT C5 4 C6 C4 C12 C14 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C2 C4 O3 H3 CONECT C11 4 C6 C10 O1 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 C16 CONECT C8 4 C9 C7 H8 H8A CONECT C12 4 C2 C5 C13 O2 CONECT C13 4 C12 O2 H13 H13A CONECT O4 1 C17 CONECT C17 3 O4 C18 O3 CONECT C18 4 C17 H18 H18A H18B CONECT O3 2 C3 C17 CONECT O2 2 C12 C13 CONECT O1 2 C2 C11 CONECT C14 4 C5 H14 H14A H14B CONECT C7 4 C6 C8 H7 H7A CONECT C15 4 C6 O12 H15 H15A CONECT O12 2 C15 HO12 CONECT C16 4 C9 H16 H16A H16B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO12 1 O12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET FP0 46 HETSYN FP0 15-decalonectrin HETNAM FP0 (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl ace HETNAM 2 FP0 tate FORMUL FP0 C17 H24 O5 RESIDUE FP1 20 CONECT O1 2 N2 H1 CONECT N2 3 O1 C6 H2 CONECT C6 3 N2 C5 H6 CONECT C5 3 C6 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HA CONECT C1 3 C2 N1 HB CONECT N1 3 C5 C1 C7 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT H1 1 O1 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 C2 CONECT HB 1 C1 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET FP1 20 HETNAM FP1 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine FORMUL FP1 C7 H10 N2 O1 RESIDUE FP2 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 F CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F 1 C2 CONECT O 2 C1 HO CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 O END HET FP2 13 HETNAM FP2 2-fluorophenol FORMUL FP2 C6 H5 F1 O1 RESIDUE FP3 35 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT N7 3 C4 C16 HN7 CONECT C8 3 N9 C13 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 C16 CONECT C13 3 C8 C12 H13 CONECT O14 2 C11 C15 CONECT C15 3 O14 C16 C17 CONECT C16 3 N7 C12 C15 CONECT C17 3 C15 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT O23 2 C6 HO23 CONECT CL1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO23 1 O23 END HET FP3 35 HETNAM FP3 2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl] HETNAM 2 FP3 amino}phenol FORMUL FP3 C17 H11 Cl1 N4 O2 RESIDUE FP4 47 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 N16 CONECT C10 3 C8 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C10 C14 CONECT N16 3 C9 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N23 CONECT C22 3 C17 C21 C25 CONECT N23 3 C21 N24 HN23 CONECT N24 2 N23 C25 CONECT C25 3 C22 N24 C26 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 C28 HO29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT HN23 1 N23 END HET FP4 47 HETNAM FP4 3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino} HETNAM 2 FP4 -1H-indazol-3-yl)propan-1-ol FORMUL FP4 C21 H18 N6 O2 RESIDUE FP5 26 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 3 C3 O1 O2 CONECT C7 4 C5 CG H71C H72C CONECT CG 3 C7 CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT O1 2 B HB1 CONECT O2 2 B HB2 CONECT H4 1 N4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HB1 1 O1 CONECT HB2 1 O2 END HET FP5 26 HETNAM FP5 PHENYLACETAMIDOMETHYL BORONIC ACID FORMUL FP5 C9 H12 B1 N1 O3 RESIDUE FP6 16 CONECT OAA 1 CAB CONECT CAB 3 OAA NAG HAB CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAF HAD HADA CONECT CAE 4 CAC NAG HAE HAEA CONECT CAF 4 CAD NAG HAF HAFA CONECT NAG 3 CAB CAE CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF END HET FP6 16 HETNAM FP6 pyrrolidine-1-carbaldehyde FORMUL FP6 C5 H9 N1 O1 RESIDUE FP9 17 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT FD 1 CG CONECT CG 4 CB CD FD HG CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HXT 1 OXT END HET FP9 17 HETNAM FP9 (4R)-4-fluoro-L-proline FORMUL FP9 C5 H8 F1 N1 O2 RESIDUE FPA 8 CONECT C1 4 F1 F2 C2 BR1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 H1 CONECT BR1 1 C1 CONECT H1 1 O2 END HET FPA 8 HETNAM FPA bromo(difluoro)acetic acid FORMUL FPA C2 H1 Br1 F2 O2 RESIDUE FPB 54 CONECT O16 1 C12 CONECT C12 3 O16 C11 N13 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 N18 C9 H10 CONECT N18 3 C10 H181 H182 CONECT C9 4 C10 C3 H9C1 H9C2 CONECT C3 3 C9 C5 C2 CONECT C5 3 C3 F8 C7 CONECT F8 1 C5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 C3 C4 H2 CONECT N13 3 C12 C14 C19 CONECT C14 4 N13 C21 C15 H14 CONECT C21 4 C14 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 N13 C20 H191 H192 CONECT C15 4 C14 N17 H151 H152 CONECT N17 3 C15 C22 H17 CONECT C22 3 N17 O1 C25 CONECT O1 1 C22 CONECT C25 3 C22 C27 C23 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C26 H28 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C23 H24 CONECT C23 3 C25 C24 H23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 END HET FPB 54 HETNAM FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYR HETNAM 2 FPB ROLIDIN-2-YL}METHYL)BENZAMIDE FORMUL FPB C22 H26 F1 N3 O2 RESIDUE FPC 31 CONECT O6 2 C6 P CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C2 4 C1 O2 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET FPC 31 HETNAM FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM) FORMUL FPC C6 H15 O9 P1 RESIDUE FPD 54 CONECT O4 1 C11 CONECT C11 3 O4 N2 C10 CONECT N2 3 C11 C5 HN2 CONECT C5 4 N2 C6 C4 O5 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C10 HN1 CONECT C10 4 C11 N1 O7 C9 CONECT O7 2 C10 HO7 CONECT C4 4 C5 O3 C1 H4 CONECT O3 2 C4 HO3 CONECT C1 4 C4 C3 O2 C2 CONECT C3 4 C1 H31 H32 H33 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT O5 2 C5 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 C12 H9 CONECT C12 4 C9 S1 H121 H122 CONECT S1 2 C12 C CONECT C 3 S1 C54 C50 CONECT C54 3 C C53 H54 CONECT C53 3 C54 C13 C52 CONECT C13 3 C53 O8 H13 CONECT O8 1 C13 CONECT C52 3 C53 C51 H52 CONECT C51 3 C52 C50 H51 CONECT C50 3 C C51 H50 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H54 1 C54 CONECT H13 1 C13 CONECT H52 1 C52 CONECT H51 1 C51 CONECT H50 1 C50 END HET FPD 54 HETNAM FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN FORMUL FPD C19 H24 N2 O8 S1 RESIDUE FPE 17 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 O5 C3 H2 CONECT O5 2 C2 P1 CONECT P1 4 O5 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C3 4 C2 F1 H31 H32 CONECT F1 1 C3 CONECT HO1 1 O1 CONECT H2 1 C2 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 END HET FPE 17 HETNAM FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID FORMUL FPE C3 H6 F1 O6 P1 RESIDUE FPF 52 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT C2 3 C1 F C3 CONECT F 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H10 H10A H10B CONECT C9 4 C8 C11 H9 H9A CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT P1 4 O1 O1A O2A O3A CONECT O1A 1 P1 CONECT O2A 2 P1 HO2A CONECT O3A 2 P1 P2 CONECT P2 4 O3A O1B O2B O3B CONECT O1B 2 P2 HO1B CONECT O2B 2 P2 HO2B CONECT O3B 1 P2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B xxCONECT HO2B 1 O2B END HET FPF 52 HETNAM FPF (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1- HETNAM 2 FPF yl trihydrogen diphosphate FORMUL FPF C15 H27 F1 O7 P2 RESIDUE FPG 43 CONECT C9 4 C7 H91 H92 H93 CONECT C7 4 C9 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C8 4 C7 H81 H82 H83 CONECT C2 4 C1 F C3 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C10 4 C3 H101 H102 H103 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT F 1 C2 CONECT C3 4 C2 C10 C4 O1 CONECT O1 2 C3 PA CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O1B 2 PB HO1B CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO1B 1 O1B END HET FPG 43 HETNAM FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG HETNAM 2 FPG EN DIPHOSPHATE FORMUL FPG C10 H23 F1 O7 P2 RESIDUE FPH 35 CONECT O12 2 N07 H12 CONECT N07 3 O12 C01 C13 CONECT C01 3 N07 C06 C02 CONECT C06 3 C01 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 N03 H04 CONECT N03 2 C04 C02 CONECT C02 3 C01 N03 C08 CONECT C08 3 C02 C24 C13 CONECT C24 3 C08 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 F32 C28 CONECT F32 1 C27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C13 3 N07 C08 C14 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 N17 H18 CONECT N17 2 C18 C16 CONECT C16 3 N17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H12 1 O12 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 END HET FPH 35 HETSYN FPH 3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROL HETSYN 2 FPH O[3,2-B]PYRIDINE HETNAM FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRI HETNAM 2 FPH DIN-1-OL FORMUL FPH C18 H12 F1 N3 O1 RESIDUE FPI 19 CONECT N 3 C2 C6 C7 CONECT C2 4 N C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N C5 H61 H62 CONECT C7 3 N O H7 CONECT O 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 END HET FPI 19 HETNAM FPI N-FORMYLPIPERIDINE FORMUL FPI C6 H11 N1 O1 RESIDUE FPK 19 CONECT C 3 O CA OXT CONECT N 3 CA CD CE CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CC HB HBA CONECT CC 4 CB CD HC HCA CONECT CD 4 N CC HD HDA CONECT CE 3 N OE HE CONECT OE 1 CE CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC 1 CC CONECT HCA 1 CC CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE END HET FPK 19 HETNAM FPK 1-formyl-L-proline FORMUL FPK C6 H9 N1 O3 RESIDUE FPL 24 CONECT C 3 O C1 C5 CONECT F 1 C2 CONECT O 2 C HO CONECT C1 3 C C2 H1 CONECT O1 2 C5 C6 CONECT C2 3 F C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C O1 C4 CONECT C6 3 O1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT HO 1 O CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET FPL 24 HETNAM FPL 5-fluoro-2-phenoxyphenol FORMUL FPL C12 H9 F1 O2 RESIDUE FPM 34 CONECT C2 3 C3 S1 C14 CONECT C6 4 C5 C7 C61 H6 CONECT C5 4 C6 N4 S1 H5 CONECT C7 3 C6 N4 O7 CONECT N4 3 C5 C7 C3 CONECT C3 3 C2 N4 C31 CONECT S1 2 C2 C5 CONECT C31 3 C3 O32 O31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO62 CONECT C62 4 C61 H162 H262 H362 CONECT C14 4 C2 C15 O18 H14 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C16 O18 H117 H217 CONECT O18 2 C14 C17 CONECT O32 2 C31 HO32 CONECT O31 1 C31 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H61 1 C61 CONECT HO62 1 O62 CONECT H162 1 C62 CONECT H262 1 C62 CONECT H362 1 C62 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HO32 1 O32 END HET FPM 34 HETSYN FPM Faropenem HETNAM FPM (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-oxolan-2-yl]-4 HETNAM 2 FPM -thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid FORMUL FPM C12 H15 N1 O5 S1 RESIDUE FPN 13 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT F1 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET FPN 13 HETNAM FPN 4-FLUOROPHENOL FORMUL FPN C6 H5 F1 O1 RESIDUE FPO 5 CONECT P 4 O1 O2 O3 F CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT F 1 P END HET FPO 5 HETNAM FPO FLUORO-PHOSPHITE ION FORMUL FPO F1 O3 P1 2- RESIDUE FPP 52 CONECT C1 4 O1 C2 H11 H12A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET FPP 52 HETNAM FPP FARNESYL DIPHOSPHATE FORMUL FPP C15 H28 O7 P2 RESIDUE FPQ 57 CONECT P 4 OX O1P O2P O3P CONECT C1 4 C2 OY H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H9A H9B CONECT CX 4 OX CY HX HXA CONECT OX 2 P CX CONECT CY 4 CX OY CZ HY CONECT OY 2 C1 CY CONECT CZ 3 CY O1Z O2Z CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT O1P 1 P CONECT O1Z 2 CZ H1Z CONECT O2P 2 P H2P CONECT O2Z 1 CZ CONECT O3P 2 P H3P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HX 1 CX CONECT HXA 1 CX CONECT HY 1 CY CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H1Z 1 O1Z xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET FPQ 57 HETNAM FPQ (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodec HETNAM 2 FPQ a-2,6,10-trien-1-yl]oxy}propanoic acid FORMUL FPQ C18 H31 O7 P1 RESIDUE FPR 34 CONECT N 3 CA H H2 CONECT C 3 O C11 CA CONECT O 1 C CONECT C5 3 C6 C41 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C41 H9 CONECT C11 4 C C21 H11 H11A CONECT OD2 2 CG HD2 CONECT C21 4 C11 C31 H21 H21A CONECT OD1 1 CG CONECT C31 4 C21 C41 H31 H31A CONECT C41 3 C5 C9 C31 CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 OD2 OD1 CB CONECT H 1 N CONECT H2 1 N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HD2 1 OD2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET FPR 34 HETNAM FPR (3S)-3-amino-4-oxo-7-phenylheptanoic acid FORMUL FPR C13 H17 N1 O3 RESIDUE FPS 52 CONECT C1 4 S1 C2 H11 H12A CONECT S1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C9 4 C8 H91 H92 H93 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT PA 4 S1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B xxCONECT H3B 1 O3B END HET FPS 52 HETSYN FPS FARNESYL THIOPYROPHOSPHATE HETNAM FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHY HETNAM 2 FPS DROGEN THIODIPHOSPHATE FORMUL FPS C15 H28 O6 P2 S1 RESIDUE FPT 40 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 2 C4 N7 CONECT N7 1 C7 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET FPT 40 HETNAM FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOME HETNAM 2 FPT THYL-PYRIDYL]-THIOUREA FORMUL FPT C16 H16 F1 N5 O1 S1 RESIDUE FPU 58 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C10 CONECT N2 2 C15 C16 CONECT O2 2 C10 C11 CONECT C3 3 C2 C4 H3 CONECT N3 3 C15 C17 HN3 CONECT O3 2 C5 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C17 C18 HN4 CONECT O4 1 C17 CONECT C5 3 O3 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 N1 C6 H7 CONECT C8 3 N1 C4 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 O2 C9 CONECT C11 4 O2 H11 H11A H11B CONECT C12 3 O3 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N2 N3 C14 CONECT C16 3 N2 C12 H16 CONECT C17 3 N3 N4 O4 CONECT C18 4 N4 C19 C20 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C18 C19 C21 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET FPU 58 HETNAM FPU 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[ HETNAM 2 FPU (1R,2S)-2-phenylcyclopropyl]urea FORMUL FPU C26 H24 N4 O4 RESIDUE FPW 62 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C16 CONECT C8 3 C7 N9 C15 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 O17 CONECT C13 3 C14 C16 O18 CONECT C14 3 C13 C15 O19 CONECT C15 3 C8 C14 H15 CONECT C16 3 C7 C13 H16 CONECT O17 2 C1 C12 CONECT O18 2 C13 C20 CONECT O19 2 C14 C21 CONECT C20 4 O18 H20 H20A H20B CONECT C21 4 O19 H21 H21A H21B CONECT N22 3 C4 C32 HN22 CONECT N23 3 C24 C25 C26 CONECT C24 3 N23 C27 O28 CONECT C25 4 N23 C29 H25 H25A CONECT C26 3 N23 C30 H26 CONECT C27 3 C24 C31 C32 CONECT O28 1 C24 CONECT C29 3 C25 C33 C34 CONECT C30 3 C26 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 3 N22 C27 O35 CONECT C33 3 C29 C36 H33 CONECT C34 3 C29 C37 H34 CONECT O35 1 C32 CONECT C36 3 C33 C38 H36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C36 C37 H38 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET FPW 62 HETNAM FPW 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin- HETNAM 2 FPW 2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide FORMUL FPW C29 H24 N4 O5 RESIDUE FPX 61 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C19 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 4 C13 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 C5 C20 H19 CONECT C20 3 C2 C19 C21 CONECT C21 3 C20 C22 C38 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C35 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 N34 CONECT N27 3 C26 C28 HN27 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 2 C26 C35 CONECT C35 3 C23 N34 N36 CONECT N36 3 C35 C37 C38 CONECT C37 4 N36 H37 H37A H37B CONECT C38 3 C21 N36 O39 CONECT O39 1 C38 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET FPX 61 HETNAM FPX N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihyd HETNAM 2 FPX ropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethy HETNAM 3 FPX l)benzamide FORMUL FPX C29 H22 F3 N5 O2 RESIDUE FPY 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 END HET FPY 14 HETSYN FPY 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE HETNAM FPY (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE FORMUL FPY C4 H5 F1 N2 O2 RESIDUE FQP 29 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 4 C5A O1 H7A1 H7A2 CONECT O2 2 P1 HO21 CONECT P1 4 O2 O1 O3 O CONECT O1 2 C7A P1 CONECT O3 1 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO51 CONECT O6 2 P2 HO61 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A xxCONECT HO21 1 O2 xxCONECT HO51 1 O5 xxCONECT HO61 1 O6 END HET FQP 29 HETNAM FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYR HETNAM 2 FQP OPHOSPHATE FORMUL FQP C6 H8 F3 N3 O7 P2 RESIDUE FQX 20 CONECT OAA 1 CAJ CONECT CAJ 3 OAA CAK NAG CONECT CAK 3 CAJ OAB NAH CONECT OAB 1 CAK CONECT NAH 3 CAK CAN HNAH CONECT CAN 3 NAH CAE CAM CONECT CAE 3 CAN CAO HAE CONECT CAO 3 CAE NAP CAL CONECT NAP 3 CAO OAC OAI CONECT OAC 1 NAP CONECT OAI 2 NAP NAF CONECT NAF 2 OAI CAL CONECT CAL 3 CAO NAF CAD CONECT CAD 3 CAL CAM HAD CONECT CAM 3 CAN CAD NAG CONECT NAG 3 CAJ CAM HNAG CONECT HNAH 1 NAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HNAG 1 NAG END HET FQX 20 HETNAM FQX [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1- HETNAM 2 FQX oxide FORMUL FQX C8 H4 N4 O4 RESIDUE FR0 40 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 N4 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 N10 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT N10 3 C5 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 S15 C18 CONECT S15 2 C12 C16 CONECT C16 3 S15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C16 N20 C23 CONECT N20 2 C19 C21 CONECT C21 3 N20 S22 N26 CONECT S22 2 C21 C23 CONECT C23 3 C19 S22 H23 CONECT N26 2 C21 C27 CONECT C27 3 N26 N28 N29 CONECT N28 3 C27 H281 H282 CONECT N29 3 C27 H291 H292 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 END HET FR0 40 HETSYN FR0 FR117016 HETNAM FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL HETNAM 2 FR0 )-1,3-THIAZOL-2-YL)GUANIDINE FORMUL FR0 C16 H15 N7 S2 RESIDUE FR1 73 CONECT C1 3 C2 C9 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 O6 CONECT N5 3 C4 C37 HN5 CONECT O6 1 C4 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C13 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 C24 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 N19 C22 H231 H232 CONECT C24 3 C20 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C31 3 C27 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 F34 F35 F36 CONECT F34 1 C33 CONECT F35 1 C33 CONECT F36 1 C33 CONECT C37 4 N5 C38 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HN5 1 N5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 END HET FR1 73 HETNAM FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL HETNAM 2 FR1 -2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2 HETNAM 3 FR1 -METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID FORMUL FR1 C26 H33 F3 N4 O7 RESIDUE FR2 36 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET FR2 36 HETSYN FR2 FR221647 HETNAM FR2 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE- HETNAM 2 FR2 4-CARBOXAMIDE FORMUL FR2 C14 H17 N3 O2 RESIDUE FR3 42 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C2 CONECT C29 3 C22 C28 C4 CONECT C2 3 C28 C6 H2 CONECT C4 3 C29 C7 H4 CONECT C6 3 C2 C7 H6 CONECT C7 3 C4 C6 H7 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET FR3 42 HETSYN FR3 FR230513 HETNAM FR3 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMID HETNAM 2 FR3 AZOLE-4-CARBOXAMIDE FORMUL FR3 C18 H19 N3 O2 RESIDUE FR4 60 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C11 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 END HET FR4 60 HETSYN FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]- HETSYN 2 FR4 1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624 HETNAM FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMIN HETNAM 2 FR4 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR4 C25 H27 N5 O3 RESIDUE FR5 66 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15O CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C12 H61 H62 CONECT C9 3 C15 C17 H9 CONECT C15 3 C9 C10 H15 CONECT C10 3 C15 C16 N11 CONECT C16 3 C10 C11 N13 CONECT C11 3 C16 C17 H11 CONECT C17 3 C9 C11 H17 CONECT N11 2 C10 C12 CONECT C12 3 C6 N11 N13 CONECT N13 3 C16 C12 C7 CONECT C7 4 N13 H71 H72 H73 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15O 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FR5 66 HETSYN FR5 FR235999 HETNAM FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMI HETNAM 2 FR5 DAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IM HETNAM 3 FR5 IDAZOLE-4-CARBOXAMIDE FORMUL FR5 C27 H29 N7 O3 RESIDUE FR6 45 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C2 CONECT C29 3 C22 C28 C4 CONECT C2 3 C28 C6 H2 CONECT C4 3 C29 C7 H4 CONECT C6 3 C2 C7 H6 CONECT C7 3 C4 C6 H7 CONECT C9 4 C14 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET FR6 45 HETSYN FR6 FR233623 HETNAM FR6 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H- HETNAM 2 FR6 IMIDAZOLE-4-CARBOXAMIDE FORMUL FR6 C19 H21 N3 O2 RESIDUE FR7 39 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 H181 H182 CONECT C2 4 C18 C22 H21 H22 CONECT C22 3 C2 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 CL1 CONECT C29 3 C22 C28 CL2 CONECT CL1 1 C28 CONECT CL2 1 C29 CONECT C9 4 C14 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET FR7 39 HETSYN FR7 FR239087 HETNAM FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPR HETNAM 2 FR7 OPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR7 C15 H17 Cl2 N3 O2 RESIDUE FR8 66 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C16 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C7 C9 C17 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT C16 4 C6 C17 H161 H162 CONECT C17 4 C11 C16 H171 H172 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET FR8 66 HETSYN FR8 FR235380 HETNAM FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMIN HETNAM 2 FR8 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR8 C27 H31 N5 O3 RESIDUE FR9 59 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 C6 HN3 CONECT C6 4 N3 C11 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 END HET FR9 59 HETSYN FR9 FR236913 HETNAM FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1- HETNAM 2 FR9 YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR9 C24 H26 N6 O3 RESIDUE FRA 54 CONECT C22 4 C1 H221 H222 H223 CONECT C1 3 C22 O3 N1 CONECT O3 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 N5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N5 3 C5 C11 C8 CONECT C11 3 N5 C10 O11 CONECT C10 4 C11 C9 C12 H10 CONECT C9 4 C10 C8 C15 H9 CONECT C8 3 N5 C9 O8 CONECT O11 1 C11 CONECT O8 1 C8 CONECT C12 4 C10 C17 C13 H12 CONECT C17 4 C12 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 C15 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C9 C16 C14 N15 CONECT N15 3 C15 C18 HN5 CONECT C18 3 N15 O18 O19 CONECT O18 1 C18 CONECT O19 2 C18 C19 CONECT C19 4 O19 C20 H191 H192 CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 HO1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN5 1 N15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO1 1 O21 END HET FRA 54 HETNAM FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2. HETNAM 2 FRA 2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID FORMUL FRA C21 H23 N3 O7 RESIDUE FRB 69 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C12 H5 CONECT C6 4 C5 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT C12 3 C5 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C23 4 N18 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C20 C22 C24 H21 CONECT C24 3 C21 N25 C28 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C27 CONECT C28 3 C24 C27 H28 CONECT C27 3 N26 C28 C29 CONECT C29 3 C27 C34 C30 CONECT C34 3 C29 CL36 C33 CONECT CL36 1 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C34 C32 CL35 CONECT CL35 1 C33 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET FRB 69 HETSYN FRB SP2456 HETNAM FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZO HETNAM 2 FRB L-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAM HETNAM 3 FRB IDE FORMUL FRB C25 H33 Cl2 N7 O2 RESIDUE FRC 46 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 H181 H182 CONECT C2 4 C18 O1 H21 H22 CONECT C9 4 C14 H91 H92 H93 CONECT O1 2 C2 C19 CONECT C11 3 C17 C6 H11 CONECT C17 3 C11 C12 H17 CONECT C12 3 C17 C4 C7 CONECT C4 3 C12 C15 C10 CONECT C15 3 C4 C6 H15 CONECT C6 3 C11 C15 H6 CONECT C7 3 C12 C16 H7 CONECT C16 3 C7 C19 H16 CONECT C19 3 O1 C16 C10 CONECT C10 3 C4 C19 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H10 1 C10 END HET FRC 46 HETSYN FRC FR247581 HETNAM FRC 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}- HETNAM 2 FRC 1H-IMIDAZONE-4-CARBOXAMIDE FORMUL FRC C19 H21 N3 O3 RESIDUE FRD 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA HC1 HC2 HC3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FRD 23 HETNAM FRD 1-PHENYL-2-AMINOPROPANE FORMUL FRD C9 H13 N1 RESIDUE FRE 106 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H4 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H3 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H2 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B HO7 CONECT O8A 2 P3B HO8 CONECT O9A 1 P3B CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H11 H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C9 CONECT C1 3 C2 C6 O12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1P C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 H111 CONECT O12 2 C1 H112 CONECT O13 2 C6 C13 CONECT C13 4 O13 H131 H132 H133 CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H3 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H2 1 O2B CONECT H3' 1 C3B xxCONECT HO7 1 O7A xxCONECT HO8 1 O8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO2 1 O2A xxCONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H11 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H6 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 O11 CONECT H112 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET FRE 106 HETNAM FRE FERULOYL COENZYME A FORMUL FRE C31 H44 N7 O20 P3 S1 RESIDUE FRF 44 CONECT N 3 C1A HN1 HN2 CONECT C1A 4 N CT CB H1A CONECT CT 4 C1A N1 HTC1 HTC2 CONECT CB 4 C1A CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 CT C2A H1 CONECT C2A 4 N1 CT1 CB1 H2A CONECT CT1 3 C2A O OXT CONECT O 1 CT1 CONECT CB1 4 C2A CG1 HB11 HB12 CONECT CG1 3 CB1 CD3 CD4 CONECT CD3 3 CG1 CE3 HD3 CONECT CD4 3 CG1 CE4 HD4 CONECT CE3 3 CD3 CZ1 HE3 CONECT CE4 3 CD4 CZ1 HE4 CONECT CZ1 3 CE3 CE4 HZ1 CONECT OXT 2 CT1 HXT CONECT HN1 1 N CONECT HN2 1 N CONECT H1A 1 C1A CONECT HTC1 1 CT CONECT HTC2 1 CT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT H2A 1 C2A CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ1 1 CZ1 CONECT HXT 1 OXT END HET FRF 44 HETNAM FRF PHE-REDUCED-PHE FORMUL FRF C18 H22 N2 O2 RESIDUE FRG 63 CONECT N33 2 C31 H33 CONECT C31 3 N33 N32 N29 CONECT N32 3 C31 H321 H322 CONECT N29 3 C31 C30 C28 CONECT C30 4 N29 C24 H301 H302 CONECT C28 4 N29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C24 H261 H262 CONECT C24 4 C30 C26 C23 H24 CONECT C23 4 C24 C22 H231 H232 CONECT C22 3 C23 O25 N21 CONECT O25 1 C22 CONECT N21 3 C22 C16 H21 CONECT C16 4 N21 C17 C15 H16 CONECT C17 3 C16 O19 O18 CONECT O19 1 C17 CONECT O18 2 C17 C20 CONECT C20 4 O18 H201 H202 H203 CONECT C15 4 C16 C12 H151 H152 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 2 C9 C7 CONECT C7 2 C8 C4 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H33 1 N33 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 N21 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET FRG 63 HETSYN FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY HETSYN 2 FRG L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER HETNAM FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-P HETNAM 2 FRG HENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER FORMUL FRG C26 H30 N4 O3 RESIDUE FRH 82 CONECT O45 1 C26 CONECT C26 3 O45 C25 N2 CONECT C25 4 C26 C32 N5 H25 CONECT C32 4 C25 C36 H321 H322 CONECT C36 4 C32 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N5 3 C25 C17 HN5 CONECT C17 3 N5 N4 N1 CONECT N4 3 C17 HN41 HN42 CONECT N1 2 C17 HN1 CONECT N2 3 C26 C28 HN2 CONECT C28 4 N2 C14 H281 H282 CONECT C14 3 C28 O44 N6 CONECT O44 1 C14 CONECT N6 3 C14 C22 C29 CONECT C22 4 N6 C15 H221 H222 CONECT C15 4 C22 C19 H151 H152 CONECT C19 4 C15 C27 C23 H19 CONECT C27 4 C19 C29 H271 H272 CONECT C29 4 N6 C27 H291 H292 CONECT C23 3 C19 C11 N3 CONECT C11 3 C23 C13 H11 CONECT C13 3 C11 N7 C24 CONECT N7 2 C13 N3 CONECT N3 3 C23 N7 C34 CONECT C34 4 N3 H341 H342 H343 CONECT C24 3 C13 C10 C21 CONECT C10 3 C24 C33 H10 CONECT C21 3 C24 CL8 C16 CONECT CL8 1 C21 CONECT C16 3 C21 CL9 C30 CONECT CL9 1 C16 CONECT C30 3 C16 C33 O43 CONECT C33 3 C10 C30 H33 CONECT O43 2 C30 C35 CONECT C35 4 O43 C18 H351 H352 CONECT C18 3 C35 C39 O42 CONECT C39 3 C18 C12 H39 CONECT O42 2 C18 C31 CONECT C31 3 O42 C12 C20 CONECT C12 3 C39 C31 H12 CONECT C20 3 C31 O40 O41 CONECT O40 2 C20 H40 CONECT O41 1 C20 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 C11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H39 1 C39 CONECT H12 1 C12 CONECT H40 1 O40 END HET FRH 82 HETNAM FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTAN HETNAM 2 FRH OYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3 HETNAM 3 FRH -YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID FORMUL FRH C30 H37 Cl2 N7 O6 RESIDUE FRI 89 CONECT O47 1 C30 CONECT C30 3 O47 C29 N2 CONECT C29 4 C30 N3 H291 H292 CONECT N3 3 C29 C27 HN3 CONECT C27 3 N3 O46 C26 CONECT O46 1 C27 CONECT C26 4 C27 C41 N7 H26 CONECT C41 4 C26 C32 H411 H412 CONECT C32 4 C41 C37 C36 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C36 4 C32 H361 H362 H363 CONECT N7 3 C26 C24 HN7 CONECT C24 3 N7 N5 N4 CONECT N5 2 C24 HN5 CONECT N4 3 C24 HN41 HN42 CONECT N2 3 C30 C31 C43 CONECT C31 4 N2 C39 H311 H312 CONECT C39 4 C31 C19 H391 H392 CONECT C19 4 C39 C21 C23 H19 CONECT C21 4 C19 C43 H211 H212 CONECT C43 4 N2 C21 H431 H432 CONECT C23 3 C19 N8 C13 CONECT N8 3 C23 C38 N6 CONECT C38 4 N8 H381 H382 H383 CONECT N6 2 N8 C14 CONECT C13 3 C23 C14 H13 CONECT C14 3 N6 C13 C11 CONECT C11 3 C14 C15 C34 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C20 H17 CONECT C20 3 C17 C33 O45 CONECT C33 3 C20 C34 CL9 CONECT C34 3 C11 C33 CL10 CONECT CL10 1 C34 CONECT CL9 1 C33 CONECT O45 2 C20 C40 CONECT C40 4 O45 C22 H401 H402 CONECT C22 3 C40 C28 C16 CONECT C28 3 C22 C25 H28 CONECT C25 3 C28 C35 H25 CONECT C35 3 C25 C18 N1 CONECT C18 3 C35 C16 H18 CONECT C16 3 C22 C18 H16 CONECT N1 3 C35 C12 HN1 CONECT C12 3 N1 O44 C42 CONECT O44 1 C12 CONECT C42 4 C12 H421 H422 H423 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN7 1 N7 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET FRI 89 HETSYN FRI SP4160 HETNAM FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACET HETNAM 2 FRI YLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYR HETNAM 3 FRI AZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE FORMUL FRI C33 H42 Cl2 N8 O4 RESIDUE FRJ 60 CONECT O36 1 S33 CONECT S33 4 O36 O35 N34 C30 CONECT O35 1 S33 CONECT N34 3 S33 C37 H34 CONECT C37 3 N34 N38 S41 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H39 CONECT C40 3 C39 S41 H40 CONECT S41 2 C37 C40 CONECT C30 3 S33 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C32 C28 N16 CONECT N16 3 C27 S15 H16 CONECT S15 4 N16 O17 O18 C2 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C2 3 S15 C1 C3 CONECT C1 3 C2 C4 H1 CONECT C3 3 C2 C6 H3 CONECT C6 3 C3 O7 C5 CONECT O7 2 C6 C8 CONECT C5 3 C6 C4 C9 CONECT C4 3 C1 C5 H4 CONECT C9 3 C5 C8 C10 CONECT C8 3 O7 C9 C13 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C9 O12 C11 CONECT O12 1 C10 CONECT C11 3 C10 C19 C23 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 BR26 C21 CONECT BR26 1 C20 CONECT C21 3 C20 O25 C22 CONECT O25 2 C21 H25 CONECT C22 3 C21 C23 BR24 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C22 CONECT H34 1 N34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H16 1 N16 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H19 1 C19 CONECT H25 1 O25 CONECT H23 1 C23 END HET FRJ 60 HETNAM FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 FRJ SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE FORMUL FRJ C26 H19 Br2 N3 O7 S3 RESIDUE FRK 49 CONECT C1 3 S2 N5 N7 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 N5 C21 CONECT N5 2 C1 C4 CONECT C6 3 C3 C31 C35 CONECT N7 3 C1 C8 HN7 CONECT C8 3 N7 C9 O10 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C8 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C21 3 C4 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O40 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C6 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C6 C34 H35 CONECT O40 2 C24 H40 CONECT O41 2 C33 H41 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H40 1 O40 CONECT H41 1 O41 END HET FRK 49 HETSYN FRK FR104783 HETNAM FRK N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE FORMUL FRK C21 H22 N2 O3 S1 RESIDUE FRL 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT C8 3 C3 N9 O12 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C13 CONECT C11 3 C10 O12 C16 CONECT O12 2 C8 C11 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 O21 C23 H20 CONECT O21 2 C20 H21 CONECT N22 3 C19 C24 C27 CONECT C23 4 C20 H231 H232 H233 CONECT C24 3 N22 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C28 CONECT C27 3 N22 C26 H27 CONECT C28 3 C26 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 END HET FRL 51 HETSYN FRL FR266364 HETNAM FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL HETNAM 2 FRL ]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FRL C22 H21 Cl1 N4 O3 RESIDUE FRM 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 C17 CONECT N12 3 C11 C13 H12 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT C17 4 C11 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 N26 H231 H232 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 H291 H292 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N26 C32 H331 H332 CONECT C40 3 C31 C42 C46 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 F1 CONECT C45 3 C44 C46 H45 CONECT C46 3 C40 C45 H46 CONECT C7 4 C2 H71 H72 H73 CONECT F1 1 C44 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FRM 52 HETNAM FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PR HETNAM 2 FRM OPYL}-8-METHYL-4(3H)-QUINAZOLINONE FORMUL FRM C23 H24 F1 N3 O1 RESIDUE FRO 33 CONECT C8 4 C9 C7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C7 CONECT C7 4 C8 O11 C5 H7 CONECT C5 3 C7 S6 C4 CONECT S6 2 C5 C2 CONECT C4 3 C5 C12 N3 CONECT C12 3 C4 O13 O14 CONECT O13 1 C12 CONECT O14 1 C12 CONECT N3 3 C4 C2 C15 CONECT C2 4 S6 N3 C1 H2 CONECT C1 4 C2 C15 C17 H1 CONECT C15 3 N3 C1 O16 CONECT O16 1 C15 CONECT C17 4 C1 C18 O19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O19 2 C17 H19 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 O19 END HET FRO 33 HETSYN FRO FAROM HETNAM FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDR HETNAM 2 FRO OFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CAR HETNAM 3 FRO BOXYLATE FORMUL FRO C12 H14 N1 O5 S1 1- RESIDUE FRP 82 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C33 C29 H28 CONECT C27 3 C26 C22 H27 CONECT C26 3 C27 C25 N3 CONECT C24 3 C23 C25 H24 CONECT C23 3 C24 C22 F1 CONECT C22 3 C27 C23 H22 CONECT C16 4 C15 C18 N4 H16 CONECT C17 4 C15 C32 H171 H172 CONECT C20 3 N3 O3 C19 CONECT C15 4 C16 C17 N2 H15 CONECT C12 3 C5 N2 O2 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C11 4 C13 C8 H111 H112 CONECT C10 4 C14 C9 H101 H102 CONECT C9 4 C10 N1 H91 H92 CONECT C8 4 C11 N1 H81 H82 CONECT C7 3 C3 O1 N1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C12 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C3 3 C7 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT F1 1 C23 CONECT C25 3 C26 C24 H25 CONECT N3 3 C26 C20 HN3 CONECT O3 1 C20 CONECT C19 4 C20 C21 C18 H19 CONECT C21 4 C19 H211 H212 H213 CONECT C18 4 C16 C19 H181 H182 CONECT N4 3 C16 HN41 HN42 CONECT C32 3 C31 C17 C33 CONECT C33 3 C28 C32 H33 CONECT C29 3 C30 C28 H29 CONECT N2 3 C15 C12 HN2 CONECT O2 1 C12 CONECT O1 1 C7 CONECT N1 3 C9 C8 C7 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H15 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H25 1 C25 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN2 1 N2 END HET FRP 82 HETNAM FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL HETNAM 2 FRP -6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE FORMUL FRP C33 H41 F1 N4 O3 RESIDUE FRQ 53 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 F53 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 C11 C16 CONECT C11 3 N10 N12 O15 CONECT N12 3 C11 C13 H12 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT O15 1 C11 CONECT C16 4 N10 C17 H161 H162 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 N26 H231 H232 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 4 N26 C32 H331 H332 CONECT C40 3 C31 C42 C46 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C40 C45 H46 CONECT F53 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET FRQ 53 HETNAM FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUT HETNAM 2 FRQ YL]QUINAZOLINE-2,4(1H,3H)-DIONE FORMUL FRQ C23 H24 F1 N3 O2 RESIDUE FRR 48 CONECT C11 3 C2 C16 O46 CONECT C2 3 C11 C3 C26 CONECT C3 3 C2 C14 C23 CONECT C14 3 C3 C15 H14 CONECT C15 3 C14 C16 O48 CONECT C16 3 C11 C15 H16 CONECT C23 3 C3 C17 H23 CONECT C17 3 C23 C34 H17 CONECT O15 2 C26 C31 CONECT C26 3 C2 O15 O38 CONECT C31 4 O15 C18 C62 H31 CONECT C18 4 C31 C42 H181 H182 CONECT C24 4 C34 C39 O42 H24 CONECT C34 4 C17 C24 H341 H342 CONECT C39 4 C24 C40 O44 H39 CONECT C40 3 C39 C41 O40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C18 C41 H1 CONECT O38 1 C26 CONECT O40 1 C40 CONECT O42 2 C24 H42 CONECT O44 2 C39 H44 CONECT O46 2 C11 H46 CONECT O48 2 C15 C59 CONECT C59 4 O48 H591 H592 H593 CONECT C62 4 C31 H621 H622 H623 CONECT H46 1 O46 CONECT H16 1 C16 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H24 1 C24 CONECT H42 1 O42 CONECT H39 1 C39 CONECT H44 1 O44 CONECT H41 1 C41 CONECT H1 1 C42 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H31 1 C31 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET FRR 48 HETNAM FRR (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL HETNAM 2 FRR -3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8 HETNAM 3 FRR H)-DIONE FORMUL FRR C19 H22 O7 RESIDUE FRS 51 CONECT N33 3 N35 C32 H17 CONECT N29 3 C30 C28 HN29 CONECT C30 3 N29 N35 N31 CONECT C28 3 N29 C27 N26 CONECT C27 3 C28 C23 H27 CONECT C23 3 C27 N22 N24 CONECT C20 4 C19 C21 H20 H20A CONECT C15 3 N14 N17 S16 CONECT C12 3 O13 N11 N14 CONECT C10 3 C5 C3 N11 CONECT C5 3 C10 C6 O4 CONECT C6 4 C5 F9 F8 F7 CONECT C3 3 C10 C2 H3 CONECT C2 3 C3 C1 O4 CONECT C1 4 C2 H1 H1A H1B CONECT O13 1 C12 CONECT N11 3 C12 C10 HN11 CONECT F9 1 C6 CONECT F8 1 C6 CONECT F7 1 C6 CONECT O4 2 C5 C2 CONECT N14 2 C15 C12 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 C19 H18 CONECT C19 3 C20 C18 S16 CONECT S16 2 C15 C19 CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C23 C21 HN22 CONECT N26 2 C28 C25 CONECT C25 3 N26 N24 H25 CONECT N24 2 C23 C25 CONECT N35 2 N33 C30 CONECT C32 3 N33 N31 H32 CONECT N31 2 C30 C32 CONECT HN29 1 N29 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN11 1 N11 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H17 1 N33 END HET FRS 51 HETNAM FRS 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2 HETNAM 2 FRS -{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}e HETNAM 3 FRS thyl)-1,3-thiazol-2(3H)-ylidene]urea FORMUL FRS C18 H17 F3 N10 O2 S1 RESIDUE FRT 56 CONECT C1 3 N2 C6 C20 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 N15 O29 O30 CONECT N15 3 S14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 H191 H192 H193 CONECT C20 3 C1 N21 C24 CONECT N21 3 C20 C22 C25 CONECT C22 3 N21 N23 C28 CONECT N23 2 C22 C24 CONECT C24 3 C20 N23 H24 CONECT C25 4 N21 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C22 H281 H282 H283 CONECT O29 1 S14 CONECT O30 1 S14 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET FRT 56 HETNAM FRT N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H HETNAM 2 FRT -IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE FORMUL FRT C20 H26 N6 O3 S1 RESIDUE FRU 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C2 C5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET FRU 24 HETNAM FRU FRUCTOSE FORMUL FRU C6 H12 O6 RESIDUE FRV 47 CONECT C13 3 C8 C12 H13 CONECT N21 3 C25 C22 C20 CONECT C25 4 N21 C26 C30 H25 CONECT C22 3 N21 C28 N23 CONECT C28 4 C22 H281 H282 H283 CONECT C26 4 C25 C30 H261 H262 CONECT C6 3 C1 C5 H6 CONECT C1 3 C6 C20 N2 CONECT C20 3 N21 C1 C24 CONECT C24 3 C20 N23 H24 CONECT C5 3 C6 N4 H5 CONECT C8 3 C13 C9 N7 CONECT C3 3 N2 N7 N4 CONECT N2 2 C1 C3 CONECT C16 4 N15 H161 H162 H163 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S14 C12 CONECT O30 1 S14 CONECT S14 4 C11 O30 O29 N15 CONECT O29 1 S14 CONECT N15 3 C16 S14 H15 CONECT C12 3 C13 C11 H12 CONECT N7 3 C8 C3 H7 CONECT N4 2 C5 C3 CONECT N23 2 C22 C24 CONECT C30 4 C25 C26 H301 H302 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 END HET FRV 47 HETNAM FRV 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDI HETNAM 2 FRV N-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE FORMUL FRV C18 H20 N6 O2 S1 RESIDUE FRW 66 CONECT O6 1 C4 CONECT C4 3 O6 O5 C3 CONECT O5 2 C4 HO5 CONECT C3 3 C4 C2 C7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C9 H1 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 3 C13 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C23 C20 CONECT C23 4 N19 C22 H23 H23A CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 N19 C21 C24 H20 CONECT C24 3 C20 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 3 C27 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 F36 F34 F35 CONECT F36 1 C33 CONECT F34 1 C33 CONECT F35 1 C33 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET FRW 66 HETNAM FRW 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluor HETNAM 2 FRW o-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl] HETNAM 3 FRW butan-2-yl]carbamoyl]benzoic acid FORMUL FRW C24 H30 F3 N3 O6 RESIDUE FRX 49 CONECT O26 1 C22 CONECT C22 3 O26 N22 C21 CONECT N22 3 C22 C24 HN22 CONECT C24 4 N22 C25 H241 H242 CONECT C25 4 C24 O25 H251 H252 CONECT O25 2 C25 HO25 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C19 C17 CONECT C19 3 N17 O19 C13 CONECT O19 1 C19 CONECT C17 3 N17 C31 C16 CONECT C31 3 C17 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C16 3 C17 C28 C15 CONECT C28 3 C29 C16 H28 CONECT C15 4 C16 C13 H151 H152 CONECT C13 4 C19 C15 N11 H13 CONECT N11 3 C13 C11 HN11 CONECT C11 3 N11 O13 C7 CONECT O13 1 C11 CONECT C7 3 C11 N8 C6 CONECT N8 3 C7 C3 HN8 CONECT C3 3 N8 C4 S2 CONECT C4 3 C3 C6 C5 CONECT C6 3 C7 C4 H6 CONECT C5 3 C4 C1 H5 CONECT S2 2 C3 C1 CONECT C1 3 C5 S2 CL CONECT CL 1 C1 CONECT HN22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO25 1 O25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H5 1 C5 END HET FRX 49 HETNAM FRX (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)- HETNAM 2 FRX 2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B] HETNAM 3 FRX PYRROLE-5-CARBOXAMIDE FORMUL FRX C20 H19 Cl1 N4 O4 S1 RESIDUE FRY 42 CONECT C1 4 C5 S2 CL H1 CONECT C7 3 C6 C10 N8 CONECT C6 3 C7 C4 H6 CONECT C5 3 C1 C4 H5 CONECT C4 3 C6 C5 C3 CONECT C3 3 C4 N8 S2 CONECT C10 3 C7 N11 O13 CONECT C12 4 C14 C18 N11 H12 CONECT C16 3 C15 N17 C24 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C16 C14 C27 CONECT C18 3 C12 O19 N17 CONECT O19 1 C18 CONECT C20 4 C21 N17 H201 H202 CONECT O22 1 C21 CONECT C21 3 C20 O22 N23 CONECT N23 3 C21 H231 H232 CONECT N17 3 C16 C18 C20 CONECT C24 3 C16 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C15 C26 H27 CONECT N11 3 C10 C12 HN11 CONECT O13 1 C10 CONECT N8 2 C7 C3 CONECT S2 2 C1 C3 CONECT CL 1 C1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN11 1 N11 END HET FRY 42 HETNAM FRY (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRA HETNAM 2 FRY HYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5- HETNAM 3 FRY CARBOXAMIDE FORMUL FRY C18 H15 Cl1 N4 O3 S1 RESIDUE FRZ 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 N3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C22 N26 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 3 C10 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 N29 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N28 N30 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 H29 CONECT N30 3 C27 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET FRZ 38 HETSYN FRZ FR180204 HETNAM FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4 HETNAM 2 FRZ -C]PYRIDAZIN-3-AMINE FORMUL FRZ C18 H13 N7 RESIDUE FS1 2 CONECT FE 1 S1 CONECT S1 1 FE END HET FS1 2 HETNAM FS1 IRON/SULFUR CLUSTER FORMUL FS1 Fe1 S1 RESIDUE FS2 9 CONECT FE5 4 FE6 S5 S6 O1 CONECT FE7 2 O9 O1 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 CONECT O8 2 FE6 FE8 CONECT O9 2 FE7 FE8 CONECT O1 3 FE5 FE7 FE8 END HET FS2 9 HETNAM FS2 FE-S-O HYBRID CLUSTER FORMUL FS2 Fe4 O3 S2 RESIDUE FS3 7 CONECT S1 2 FE1 FE2 CONECT S2 3 FE1 FE2 FE3 CONECT S3 2 FE1 FE3 CONECT S4 2 FE2 FE3 END HET FS3 7 HETNAM FS3 FE3-S4 CLUSTER FORMUL FS3 Fe3 S4 RESIDUE FS4 8 CONECT S1 3 FE1 FE2 FE4 CONECT S2 3 FE1 FE2 FE3 CONECT S3 3 FE1 FE3 FE4 CONECT S4 3 FE2 FE3 FE4 END HET FS4 8 HETNAM FS4 IRON/SULFUR CLUSTER FORMUL FS4 Fe4 S4 RESIDUE FS5 21 CONECT S8 3 FE6 FE7 FE8 CONECT FE6 3 S8 S6 S5 CONECT FE7 3 S8 S6 S7 CONECT S6 3 FE6 FE7 FE5 CONECT FE8 4 S8 S7 S5 S9 CONECT S7 3 FE7 FE8 FE5 CONECT FE5 3 S6 S7 S5 CONECT S5 3 FE6 FE8 FE5 CONECT FE4 4 S4 S1 S3 S13 CONECT S4 3 FE4 FE9 FE2 CONECT FE9 3 S4 S2 S1 CONECT FE2 3 S4 S2 S3 CONECT S2 3 FE9 FE2 FE1 CONECT S1 3 FE4 FE9 FE1 CONECT S3 3 FE4 FE2 FE1 CONECT FE1 3 S2 S1 S3 CONECT S13 2 FE4 S12 CONECT S12 2 S13 S11 CONECT S11 2 S12 S10 CONECT S10 2 S11 S9 CONECT S9 2 FE8 S10 END HET FS5 21 HETSYN FS5 PENTASULFIDE-LINKED IRON CUBANES HETNAM FS5 IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS FORMUL FS5 Fe8 S13 RESIDUE FS8 66 CONECT OAA 1 CBA CONECT OAB 1 CBB CONECT OAC 2 CAT HOAC CONECT OAD 2 CBM HOAD CONECT FAE 1 CBE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAM CBD HAI CONECT CAJ 3 CAP CBC HAJ CONECT CAK 3 CAG CBG HAK CONECT CAL 3 CAH CBG HAL CONECT CAM 3 CAI CBE HAM CONECT CAN 3 CAO CBF HAN CONECT CAO 3 CAN CBH HAO CONECT CAP 3 CAJ CBK HAP CONECT CAQ 3 CBC CBI HAQ CONECT CAR 3 CBD CBJ HAR CONECT CAS 3 CBF CBL HAS CONECT CAT 4 OAC CBM HAT HATA CONECT CAU 4 CAV CBH HAU HAUA CONECT CAV 4 CAU CBI HAV HAVA CONECT CAW 4 OAZ CBM HAW HAWA CONECT NAX 3 CBA CBJ HNAX CONECT NAY 3 CBC CBD HNAY CONECT OAZ 2 CAW CBF CONECT CBA 3 OAA NAX CBG CONECT CBB 3 OAB CBK CBL CONECT CBC 3 CAJ CAQ NAY CONECT CBD 3 CAI CAR NAY CONECT CBE 3 FAE CAM CBJ CONECT CBF 3 CAN CAS OAZ CONECT CBG 3 CAK CAL CBA CONECT CBH 3 CAO CAU CBL CONECT CBI 3 CAQ CAV CBK CONECT CBJ 3 CAR NAX CBE CONECT CBK 3 CAP CBB CBI CONECT CBL 3 CAS CBB CBH CONECT CBM 4 OAD CAT CAW HBM CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HBM 1 CBM END HET FS8 66 HETNAM FS8 N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-di HETNAM 2 FS8 hydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophe HETNAM 3 FS8 nyl}benzamide FORMUL FS8 C31 H27 F1 N2 O5 RESIDUE FSA 30 CONECT OAB 2 CAL HOAB CONECT CAL 3 OAB OAA CAH CONECT OAA 1 CAL CONECT CAH 4 CAL SAK HAH HAHA CONECT SAK 2 CAH CAI CONECT CAI 4 SAK CAP HAI HAIA CONECT CAP 4 CAI OAF CAO OAJ CONECT OAF 2 CAP HOAF CONECT CAO 4 CAP OAE CAN HAO CONECT OAE 2 CAO HOAE CONECT CAN 4 CAO OAD CAM HAN CONECT OAD 2 CAN HOAD CONECT CAM 4 CAN OAC CAG HAM CONECT OAC 2 CAM HOAC CONECT CAG 4 CAM OAJ HAG HAGA CONECT OAJ 2 CAP CAG CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAF 1 OAF CONECT HAO 1 CAO CONECT HOAE 1 OAE CONECT HAN 1 CAN CONECT HOAD 1 OAD CONECT HAM 1 CAM CONECT HOAC 1 OAC CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET FSA 30 HETNAM FSA 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose FORMUL FSA C8 H14 O7 S1 RESIDUE FSB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 END HET FSB 34 HETNAM FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FSB C14 H13 F1 N2 O3 S1 RESIDUE FSC 104 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C11 C10 CONECT C11 4 C4 C18 C17 H11 CONECT C18 4 C11 H181 H182 H183 CONECT C17 4 C11 O24 H171 H172 CONECT O24 2 C17 C31 CONECT C31 3 O24 O37 C36 CONECT O37 1 C31 CONECT C36 4 C31 H361 H362 H363 CONECT C10 4 C4 C6 H101 H102 CONECT C6 4 C10 O13 C2 H6 CONECT O13 2 C6 H13 CONECT C2 4 C1 C6 C7 C5 CONECT C7 4 C2 H7C1 H7C2 H7C3 CONECT C5 3 C2 C12 H5 CONECT C12 3 C5 C20 C19 CONECT C20 4 C12 C27 C26 H20 CONECT C27 4 C20 O32 H271 H272 CONECT O32 2 C27 C38 CONECT C38 4 O32 H381 H382 H383 CONECT C26 4 C20 C25 H261 H262 CONECT C25 4 C26 C19 H251 H252 CONECT C19 4 C12 C25 C15 H19 CONECT C15 4 C19 C23 C9 H15 CONECT C23 4 C15 H231 H232 H233 CONECT C9 4 C15 O16 C3 H9 CONECT O16 2 C9 H16 CONECT C3 4 C1 C9 O8 H3 CONECT O8 2 C3 C14 CONECT C14 4 O8 O22 C21 H14 CONECT O22 2 C14 C30 CONECT C30 4 O22 C33 C35 H30 CONECT C33 4 C30 O39 C28 H33 CONECT O39 2 C33 H39 CONECT C28 4 C33 O34 C21 H28 CONECT O34 2 C28 C40 CONECT C40 3 O34 O43 C42 CONECT O43 1 C40 CONECT C42 4 C40 H421 H422 H423 CONECT C21 4 C14 C28 O29 H21 CONECT O29 2 C21 H29 CONECT C35 4 C30 O41 H351 H352 CONECT O41 2 C35 C44 CONECT C44 4 O41 C47 C46 C45 CONECT C47 4 C44 H471 H472 H473 CONECT C46 4 C44 H461 H462 H463 CONECT C45 3 C44 C48 H45 CONECT C48 3 C45 H481 H482 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H13 1 O13 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H9 1 C9 CONECT H16 1 O16 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H39 1 O39 CONECT H28 1 C28 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H21 1 C21 CONECT H29 1 O29 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 END HET FSC 104 HETNAM FSC FUSICOCCIN FORMUL FSC C36 H56 O12 RESIDUE FSE 31 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C5 C9 C4 CONECT C9 3 C10 C8 O1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT C4 3 C10 C3 O4 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1' O1 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' O3' CONECT C2' 3 C1' C3' H2' CONECT O1 2 C9 C2 CONECT O4 1 C4 CONECT O3' 2 C3' H3' CONECT O4' 2 C4' H4' CONECT O3 2 C3 HO3 CONECT O7 2 C7 HO7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H2' 1 C2' CONECT H3' 1 O3' CONECT H4' 1 O4' CONECT HO3 1 O3 CONECT HO7 1 O7 END HET FSE 31 HETSYN FSE Fisetin, 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROM HETSYN 2 FSE EN-4-ONE HETNAM FSE 3,7,3',4'-TETRAHYDROXYFLAVONE FORMUL FSE C15 H10 O6 RESIDUE FSF 7 CONECT FE5 4 FE6 O10 S5 S6 CONECT FE6 3 FE5 S5 S6 CONECT FE7 2 FE8 O10 CONECT FE8 2 FE7 S6 CONECT O10 2 FE5 FE7 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 END HET FSF 7 HETNAM FSF 4FE-2S-O HYBRID CLUSTER FORMUL FSF Fe4 O1 S2 RESIDUE FSG 15 CONECT O1P 1 P CONECT P 4 O1P O3P O2P C1 CONECT O3P 2 P HO3P CONECT O2P 2 P HO2P CONECT C1 4 P F C2 H1 CONECT F 1 C1 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 O3 HN3 CONECT O3 2 N3 HO3 xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT H1 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 END HET FSG 15 HETNAM FSG [(1S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL]PHOSPHONIC A HETNAM 2 FSG CID FORMUL FSG C2 H5 F1 N1 O5 P1 RESIDUE FSH 89 CONECT O5B 2 C5B PA CONECT C5B 4 O5B C4B H5B H5BA CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O4B C2B N9A H1B CONECT O10 1 C10 CONECT N1 3 C2 C4X HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 4 N1 C4 N5 C10 CONECT N5 3 C4X C5X HN5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 O10 C4X N10 CONECT C1' 4 N10 C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O3P O1P O2P CONECT PA 4 O5B O1A O2A O3P CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3P 2 P PA CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO1A 1 O1A CONECT H8A 1 C8A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A xxCONECT HO2P 1 O2P END HET FSH 89 HETNAM FSH (2R,3S,4S)-5-[(4R)-6',7'-dimethyl-2,3',5-trioxo-1'H-sp HETNAM 2 FSH iro[imidazolidine-4,2'-quinoxalin]-4'(3'H)-yl]-2,3,4-tr HETNAM 3 FSH ihydroxypentyl-adenosine diphosphate FORMUL FSH C27 H35 N9 O16 P2 RESIDUE FSI 40 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1A O1B CONECT F1 1 C3 CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 F1 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO1B 1 O1B END HET FSI 40 HETSYN FSI 3-FLUOROSIALIC ACID HETNAM FSI 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L- HETNAM 2 FSI manno-non-2-ulopyranosonic acid FORMUL FSI C11 H18 F1 N1 O9 RESIDUE FSK 29 CONECT N1 3 C6 C1 C5 CONECT C6 4 N1 H1 H2 H3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H4 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H5 H6 H7 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H8 CONECT C12 3 C11 C14 C13 CONECT C14 4 C12 F H9 H10 CONECT C13 4 C12 O3 H11 H12 CONECT F 1 C14 CONECT O3 2 C13 H13 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O3 END HET FSK 29 HETNAM FSK 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-d HETNAM 2 FSK imethylpyrimidine-2,4(1H,3H)-dione FORMUL FSK C10 H13 F1 N2 O3 RESIDUE FSM 57 CONECT C2A 4 C3A N2A C1 HAA CONECT C3A 4 C2A C4A O3A HAB CONECT C4A 4 C3A C5A O4A HAD CONECT C5A 4 C4A C6A O5A HAF CONECT C6A 4 C5A O6A HAA1 HAA2 CONECT C7A 3 C8A N2A O7A CONECT C8A 4 C7A HA'1 HA'2 HA'3 CONECT N2A 3 C2A C7A HA' CONECT O1A 2 C4B HAH CONECT O3A 2 C3A HAC CONECT O4A 2 C4A HAE CONECT O5A 2 C5A C1 CONECT C1 4 C2A O5A O3B H1 CONECT O6A 2 C6A HAG CONECT O7A 1 C7A CONECT C1B 4 C2B O1B O5B HBE CONECT C2B 4 C1B C3B N2B HBB CONECT C3B 4 C2B C4B O3B HB' CONECT C4B 4 O1A C3B C5B HBA CONECT C5B 4 C4B C6B O5B HBC CONECT C6B 4 C5B O6B HB'1 HB'2 CONECT C7B 3 C8B N2B O7B CONECT C8B 4 C7B HBA1 HBA2 HBA3 CONECT N2B 3 C2B C7B HBG CONECT O1B 2 C1B HBF CONECT O3B 2 C1 C3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HBD CONECT O7B 1 C7B CONECT HAA 1 C2A CONECT HAB 1 C3A CONECT HAD 1 C4A CONECT HAF 1 C5A CONECT HAA1 1 C6A CONECT HAA2 1 C6A CONECT HA'1 1 C8A CONECT HA'2 1 C8A CONECT HA'3 1 C8A CONECT HA' 1 N2A CONECT HAH 1 O1A CONECT HAC 1 O3A CONECT HAE 1 O4A CONECT H1 1 C1 CONECT HAG 1 O6A CONECT HBE 1 C1B CONECT HBB 1 C2B CONECT HB' 1 C3B CONECT HBA 1 C4B CONECT HBC 1 C5B CONECT HB'1 1 C6B CONECT HB'2 1 C6B CONECT HBA1 1 C8B CONECT HBA2 1 C8B CONECT HBA3 1 C8B CONECT HBG 1 N2B CONECT HBF 1 O1B CONECT HBD 1 O6B END HET FSM 57 HETSYN FSM 2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GA HETSYN 2 FSM LACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE HETNAM FSM FORSMANN ANTIGEN FORMUL FSM C16 H28 N2 O11 RESIDUE FSN 54 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C17 3 N19 O18 C16 CONECT O18 1 C17 CONECT C16 4 C17 C15 C22 H16 CONECT C15 4 C16 N11 C14 H15 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C15 C13 H141 H142 CONECT C10 4 N11 C7 C22 H10 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C3 3 C4 N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 3 C3 HN21 HN22 CONECT C22 4 C20 C16 C10 H22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H22 1 C22 END HET FSN 54 HETNAM FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEA HETNAM 2 FSN CAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE FORMUL FSN C23 H24 F1 N4 O2 1+ RESIDUE FSO 10 CONECT FE5 4 FE8 S5 S6 O10 CONECT FE6 4 FE8 S5 S6 O8 CONECT FE7 2 O9 O10 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 CONECT S7 1 FE8 CONECT O8 2 FE6 FE8 CONECT O9 2 FE7 FE8 CONECT O10 2 FE5 FE7 END HET FSO 10 HETNAM FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER FORMUL FSO Fe4 O3 S3 RESIDUE FSP 61 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C23 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 C12 C20 C22 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F17 C18 CONECT F17 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 4 C11 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C11 C21 H221 H222 CONECT C25 3 O26 N27 C23 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 3 N27 C29 N32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 N32 CONECT N32 3 C28 N31 H32 CONECT C23 3 C5 C25 O24 CONECT O24 1 C23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 N32 END HET FSP 61 HETNAM FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYR HETNAM 2 FSP AZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE FORMUL FSP C23 H29 F1 N4 O4 RESIDUE FSS 60 CONECT N3 2 C4 C8 CONECT C4 3 N3 N38 N5 CONECT C6 3 C7 N5 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 N3 C7 N9 CONECT C10 3 N9 O34 N11 CONECT C15 3 C14 CL36 C16 CONECT C17 3 C16 C18 H17 CONECT C22 3 N38 C23 C27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 H26 CONECT N38 3 C4 C22 HN38 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 O28 CONECT O28 2 C25 C29 CONECT C29 4 O28 N30 H29 H29A CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C31 4 N30 C34 H31 H31A CONECT C34 4 C31 H34 H34A H34B CONECT C27 3 C22 C26 H27 CONECT N5 2 C4 C6 CONECT N9 3 C8 C10 C37 CONECT C37 4 N9 H37 H37A H37B CONECT O34 1 C10 CONECT N11 3 C10 C14 C12 CONECT C14 3 C15 N11 C19 CONECT CL36 1 C15 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 CL35 CONECT CL35 1 C19 CONECT C12 4 C7 N11 H12 H12A CONECT H6 1 C6 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN38 1 N38 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H27 1 C27 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 END HET FSS 60 HETNAM FSS 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phe HETNAM 2 FSS nyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin HETNAM 3 FSS -2(1H)-one FORMUL FSS C24 H26 Cl2 N6 O2 RESIDUE FST 35 CONECT C1 4 S2 H1 H1A H1B CONECT S2 3 C1 O3 C4 CONECT O3 1 S2 CONECT C4 3 S2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C7 P11 CONECT P11 4 O10 S12 O13 O16 CONECT S12 1 P11 CONECT O13 2 P11 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT O16 2 P11 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1B 1 C1 END HET FST 35 HETSYN FST Fensulfothion HETNAM FST O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorot HETNAM 2 FST hioate FORMUL FST C11 H17 O4 P1 S2 RESIDUE FSX 10 CONECT FE1 4 FE3 S2 S3 O12 CONECT FE2 3 O1 O24 O12 CONECT FE4 4 FE3 S3 S4 O24 CONECT O1 1 FE2 CONECT S2 2 FE1 FE3 CONECT S3 3 FE1 FE3 FE4 CONECT S4 2 FE3 FE4 CONECT O24 2 FE2 FE4 CONECT O12 2 FE1 FE2 END HET FSX 10 HETSYN FSX FE4-S3-O3 CLUSTER HETNAM FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS HETNAM 2 FSX (CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II) FORMUL FSX Fe4 O3 S3 RESIDUE FT0 26 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C4 O15 H14 CONECT O15 1 C14 CONECT O16 2 C2 HO16 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO16 1 O16 END HET FT0 26 HETNAM FT0 3-hydroxy-4-phenoxybenzaldehyde FORMUL FT0 C13 H10 O3 RESIDUE FT1 26 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C4 O15 H14 CONECT O15 1 C14 CONECT CL1 1 C11 CONECT CL9 1 C9 CONECT O18 2 C2 HO18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO18 1 O18 END HET FT1 26 HETNAM FT1 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde FORMUL FT1 C13 H8 Cl2 O3 RESIDUE FT2 27 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 CL15 H14 H14A CONECT CL15 1 C14 CONECT CL16 1 C11 CONECT CL17 1 C9 CONECT O18 2 C2 HO18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO18 1 O18 END HET FT2 27 HETNAM FT2 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol FORMUL FT2 C13 H9 Cl3 O2 RESIDUE FT3 28 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 O15 H14 H14A CONECT O15 2 C14 HO15 CONECT CL16 1 C11 CONECT CL17 1 C9 CONECT O18 2 C2 HO18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO15 1 O15 CONECT HO18 1 O18 END HET FT3 28 HETNAM FT3 2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol FORMUL FT3 C13 H10 Cl2 O3 RESIDUE FT6 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 FAP CZ3 CONECT FAP 1 CH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET FT6 27 HETSYN FT6 (S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID HETNAM FT6 6-FLUORO-L-TRYPTOPHAN FORMUL FT6 C11 H11 F1 N2 O2 RESIDUE FTA 36 CONECT N8 3 C24 C7 H8 CONECT C24 3 N8 C26 C27 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C29 H30 CONECT C29 3 C30 C27 H29 CONECT C27 3 C24 C29 H27 CONECT C7 3 N8 C6 C5 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C5 3 C7 C3 H5 CONECT C3 3 C5 C2 H3 CONECT C2 3 C4 C3 N1 CONECT N1 3 C2 C17 H1 CONECT C17 3 N1 C14 H17 CONECT C14 3 C17 C18 C13 CONECT C18 2 C14 N21 CONECT N21 1 C18 CONECT C13 3 C14 N15 N16 CONECT N15 2 C13 N19 CONECT N19 3 N15 N20 H19 CONECT N20 2 N19 N16 CONECT N16 2 C13 N20 CONECT H8 1 N8 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H19 1 N19 END HET FTA 36 HETNAM FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRY HETNAM 2 FTA LONITRILE FORMUL FTA C16 H13 N7 RESIDUE FTB 60 CONECT O33 1 C32 CONECT C32 3 O33 C34 N31 CONECT C34 4 C32 H341 H342 H343 CONECT N31 3 C32 C28 H31 CONECT C28 3 N31 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 C24 CONECT C24 4 C25 C1 H241 H242 CONECT C1 3 C24 N2 N5 CONECT N2 2 C1 C3 CONECT C3 3 N2 N6 C4 CONECT N6 3 C3 C12 C7 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C4 3 C3 N5 C9 CONECT N5 3 C1 C4 HN5 CONECT C9 3 C4 O10 N8 CONECT O10 1 C9 CONECT N8 3 C9 C7 C16 CONECT C7 3 N6 N8 O11 CONECT O11 1 C7 CONECT C16 4 N8 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F CONECT F 1 C22 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H31 1 N31 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN5 1 N5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET FTB 60 HETSYN FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-X HETSYN 2 FTB ANTHINE HETNAM FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETR HETNAM 2 FTB AHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE FORMUL FTB C25 H26 F1 N5 O3 RESIDUE FTC 39 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C4 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET FTC 39 HETNAM FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PY HETNAM 2 FTC RIDYL]-THIOUREA FORMUL FTC C15 H16 Cl1 F1 N4 O1 S1 RESIDUE FTE 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N13 2 C2 C15 CONECT C15 2 N13 S17 CONECT S17 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FTE 14 HETSYN FTE isothiocyanatobenzene HETNAM FTE phenylisothiocyanate FORMUL FTE C7 H5 N1 S1 RESIDUE FTH 66 CONECT C1 4 N2 HC11 HC1A HC1B CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 N2 C5 C7 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N9 C19 HC8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 HC12 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 C17 CONECT C15 2 C14 N16 CONECT N16 1 C15 CONECT C17 3 C14 C18 HC17 CONECT C18 3 C11 C17 HC18 CONECT C19 3 C8 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C37 CONECT C25 3 C24 C26 C27 CONECT C26 4 N21 C25 H261 H262 CONECT C27 3 C25 C28 C36 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C28 C30 HC29 CONECT C30 3 C29 C31 HC30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C27 C31 C35 CONECT C37 2 C24 N38 CONECT N38 1 C37 CONECT HC11 1 C1 CONECT HC1A 1 C1 CONECT HC1B 1 C1 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 END HET FTH 66 HETNAM FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL HETNAM 2 FTH )-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRID HETNAM 3 FTH INE-4-CARBONITRILE FORMUL FTH C31 H28 N6 O1 RESIDUE FTI 58 CONECT C1 4 C2 C28 HC1A HC12 CONECT C2 4 C1 N1 HC2A HC22 CONECT N1 3 C2 C3 C12 CONECT C3 4 N1 C4 HC31 HC32 CONECT C4 3 C3 C5 C28 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 HC10 CONECT C11 3 C7 C14 HC11 CONECT C12 3 N1 C20 O1 CONECT C13 3 C6 C15 HC13 CONECT C14 3 C11 C15 HC14 CONECT C15 3 C13 C14 HC15 CONECT C16 4 N3 C22 H161 H162 CONECT N2 2 C17 C19 CONECT C17 3 N2 N3 HC17 CONECT N3 3 C16 C17 C18 CONECT C18 3 N3 C19 C20 CONECT C19 3 N2 C18 HC19 CONECT C20 4 C12 C18 H201 H202 CONECT C21 3 C22 C26 HC21 CONECT C22 3 C16 C21 C23 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 HC26 CONECT C27 2 C25 N4 CONECT N4 1 C27 CONECT C28 3 C1 C4 C29 CONECT O1 1 C12 CONECT C29 2 C28 N5 CONECT N5 1 C29 CONECT HC1A 1 C1 CONECT HC12 1 C1 CONECT HC2A 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC10 1 C10 CONECT HC11 1 C11 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC26 1 C26 END HET FTI 58 HETNAM FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NA HETNAM 2 FTI PHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRIL HETNAM 3 FTI E FORMUL FTI C29 H23 N5 O1 RESIDUE FTK 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H6 H7 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 END HET FTK 27 HETNAM FTK 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione FORMUL FTK C12 H9 F3 O3 RESIDUE FTL 58 CONECT C8 4 N2 C11 HC81 HC82 CONECT N2 3 C8 C40 C18 CONECT C40 3 N2 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 C51 CONECT C47 3 C40 C46 HC47 CONECT C51 3 C46 C52 C56 CONECT C52 3 C51 C53 C2 CONECT C53 3 C52 C54 C7 CONECT C54 3 C53 C55 HC54 CONECT C55 3 C54 C56 HC55 CONECT C56 3 C51 C55 HC56 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 HC3 CONECT C4 3 C2 C3 HC4 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C10 N4 C18 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT C16 3 C11 C6 HC16 CONECT C11 3 C8 C16 C13 CONECT C13 3 C11 C14 HC13 CONECT C14 3 C13 C17 C9 CONECT C17 3 C14 C6 HC17 CONECT C6 3 C16 C17 HC6 CONECT C9 2 C14 N5 CONECT N5 1 C9 CONECT C18 4 N2 C12 H181 H182 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC16 1 C16 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 END HET FTL 58 HETNAM FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-A HETNAM 2 FTL MINO]-2-NAPHTHALEN-1-YL-BENZONITRILE FORMUL FTL C30 H23 N5 RESIDUE FTN 39 CONECT N 3 C8 C9 HN CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O1 C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O2 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET FTN 39 HETSYN FTN N-(3-Isopropoxy-phenyl)-2-trifluoromethylbenzamide HETNAM FTN N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzami HETNAM 2 FTN de FORMUL FTN C17 H16 F3 N1 O2 RESIDUE FTP 38 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 S1 H21 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H21 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET FTP 38 HETSYN FTP TRIFLUORO-THIAMIN PHOSPHATE HETNAM FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-ME HETNAM 2 FTP THYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM FORMUL FTP C12 H13 F3 N4 O4 P1 S1 1- RESIDUE FTR 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 F CH2 CONECT F 1 CZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET FTR 27 HETNAM FTR FLUOROTRYPTOPHANE FORMUL FTR C11 H11 F1 N2 O2 RESIDUE FTS 38 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C1 C9 CONECT C1 4 C8 N1 H11 H12 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C10 C3 H2 CONECT C10 4 C2 F4 H101 H102 CONECT F4 1 C10 CONECT C3 4 C2 C9 H31 H32 CONECT C9 3 C8 C3 C4 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 S1 CONECT S1 4 C6 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 F1 F2 F3 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET FTS 38 HETSYN FTS 3(R)-FLUOROMETHYL 7-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,4- HETSYN 2 FTS TETRAHYDROISOQUINOLINE HETNAM FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4 HETNAM 2 FTS -TETRAHYDROISOQUINOLINE-7-SULFONAMIDE FORMUL FTS C13 H16 F4 N2 O2 S1 RESIDUE FTT 45 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET FTT 45 HETSYN FTT 3-HYDROXY-MYRISTIC ACID HETNAM FTT 3-HYDROXY-TETRADECANOIC ACID FORMUL FTT C14 H28 O3 RESIDUE FTY 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 C1 CONECT C1 4 CZ F1 F2 P CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET FTY 31 HETNAM FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE FORMUL FTY C10 H12 F2 N1 O5 P1 RESIDUE FU1 13 CONECT O1 2 C4 C5 CONECT C2 4 C3 C4 H2 H2A CONECT C3 4 C2 C5 H3 H3A CONECT C4 4 O1 C2 H4 H4A CONECT C5 4 O1 C3 H5 H5A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 END HET FU1 13 HETNAM FU1 tetrahydrofuran FORMUL FU1 C4 H8 O1 RESIDUE FU2 11 CONECT C1 3 C2 OXT H1 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FU2 11 HETNAM FU2 FURFURAL FORMUL FU2 C5 H4 O2 RESIDUE FU3 55 CONECT C1 3 C11 C12 H1 CONECT C2 3 C11 C13 H2 CONECT C3 4 C4 C5 H3 H3A CONECT C4 4 C3 C19 H4 H4A CONECT C5 4 C3 C19 H5 H5A CONECT C6 4 C14 N26 H6 H21 CONECT C7 4 C15 N26 H7 H22 CONECT C8 4 C9 C10 H8 H8A CONECT C9 4 C8 C21 H9 H9A CONECT C10 4 C8 O28 H10 H10A CONECT C11 3 C1 C2 CL32 CONECT C12 3 C1 C16 O28 CONECT C13 3 C2 C16 CL33 CONECT C14 3 C6 C15 C17 CONECT C15 3 C7 C14 N23 CONECT C16 3 C12 C13 C17 CONECT C17 3 C14 C16 N24 CONECT C18 3 N22 N23 N24 CONECT C19 4 C4 C5 N25 H19 CONECT C20 3 N25 N26 O27 CONECT C21 4 C9 F29 F30 F31 CONECT N22 3 C18 HN22 HN2A CONECT N23 2 C15 C18 CONECT N24 2 C17 C18 CONECT N25 3 C19 C20 HN25 CONECT N26 3 C6 C7 C20 CONECT O27 1 C20 CONECT O28 2 C10 C12 CONECT F29 1 C21 CONECT F30 1 C21 CONECT F31 1 C21 CONECT CL32 1 C11 CONECT CL33 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN25 1 N25 CONECT H21 1 C6 CONECT H22 1 C7 END HET FU3 55 HETNAM FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluoro HETNAM 2 FU3 butoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine- HETNAM 3 FU3 6-carboxamide FORMUL FU3 C21 H22 Cl2 F3 N5 O2 RESIDUE FU4 22 CONECT C1 4 C2 O5 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 END HET FU4 22 HETNAM FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL FORMUL FU4 C6 H12 O4 RESIDUE FU5 38 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 O8 CONECT C4 3 C1 C9 CL10 CONECT C5 3 C2 C11 H5 CONECT N6 2 C2 C12 CONECT C7 3 C3 C13 H7 CONECT O8 2 C3 C14 CONECT C9 3 C4 C13 H9 CONECT CL10 1 C4 CONECT C11 3 C5 N15 C16 CONECT C12 3 N6 N15 N17 CONECT C13 3 C7 C9 H13 CONECT C14 4 O8 C18 H14 H14A CONECT N15 2 C11 C12 CONECT C16 4 C11 H16 H16A H16B CONECT N17 3 C12 HN17 HN1A CONECT C18 4 C14 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET FU5 38 HETNAM FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpy HETNAM 2 FU5 rimidin-2-amine FORMUL FU5 C15 H15 Cl1 F3 N3 O1 RESIDUE FU7 55 CONECT C1 3 C2 C6 C12 CONECT F1 1 C20 CONECT N1 3 C8 C9 C13 CONECT O1 1 C13 CONECT CL1 1 C6 CONECT C2 3 C1 O2 C3 CONECT F2 1 C20 CONECT N2 2 C10 C11 CONECT O2 2 C2 C14 CONECT CL2 1 C4 CONECT C3 3 C2 C4 H3 CONECT N3 2 C11 C12 CONECT C4 3 CL2 C3 C5 CONECT N4 3 C11 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT N5 3 C13 C19 HN5 CONECT C6 3 C1 CL1 C5 CONECT N6 3 N7 C15 C16 CONECT C7 3 C8 C10 C12 CONECT N7 2 N6 C18 CONECT C8 4 N1 C7 H8 H20 CONECT C9 4 N1 C10 H9 H211 CONECT C10 3 N2 C7 C9 CONECT C11 3 N2 N3 N4 CONECT C12 3 C1 N3 C7 CONECT C13 3 N1 O1 N5 CONECT C14 4 O2 C15 H14 H14A CONECT C15 4 N6 C14 H15 H15A CONECT C16 3 N6 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N7 C17 H18 CONECT C19 4 N5 C20 H19 H19A CONECT C20 4 F1 F2 C19 C21 CONECT C21 4 C20 H21 H21A H21B CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C8 CONECT H211 1 C9 END HET FU7 55 HETNAM FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]ph HETNAM 2 FU7 enyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4 HETNAM 3 FU7 -d]pyrimidine-6-carboxamide FORMUL FU7 C21 H21 Cl2 F2 N7 O2 RESIDUE FU9 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAT CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAZ CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 H6 CONECT OAA 2 CAU HOAA CONECT OAB 1 CAU CONECT FAC 1 CBF CONECT FAD 1 CBF CONECT FAE 1 CBF CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAV HAG CONECT CAH 3 CAF CAX HAH CONECT CAI 3 CAJ CAW HAI CONECT CAJ 3 CAI CBB HAJ CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAW CBA HAM CONECT CAN 4 CAO CBE HAN HANA CONECT CAO 4 CAN CBE HAO HAOA CONECT NAQ 2 CAZ CBA CONECT NAS 3 CAV CAZ HNAS CONECT NAT 3 C2 CBE HNAT CONECT CAU 3 OAA OAB CAW CONECT CAV 3 CAG CAL NAS CONECT CAW 3 CAI CAM CAU CONECT CAX 3 CAH CAL CBF CONECT CAZ 3 C4 NAQ NAS CONECT CBA 3 CAM NAQ CBB CONECT CBB 3 C5 CAJ CBA CONECT CBE 4 CAN CAO NAT HBE CONECT CBF 4 FAC FAD FAE CAX CONECT H6 1 C6 CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HBE 1 CBE END HET FU9 48 HETSYN FU9 CX-5279 HETNAM FU9 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amin HETNAM 2 FU9 o}pyrimido[4,5-c]quinoline-8-carboxylic acid FORMUL FU9 C22 H16 F3 N5 O2 RESIDUE FUA 85 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O6 H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 C20 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O1 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C8 C13 C15 C21 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O2 H16 CONECT C17 3 C13 C16 C22 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 C14 H211 H212 H213 CONECT C22 3 C17 C23 C29 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT C29 3 C22 O4 O5 CONECT C31 3 C32 O2 O3 CONECT C32 4 C31 H321 H322 H323 CONECT O1 2 C11 HO1 CONECT O2 2 C16 C31 CONECT O3 1 C31 CONECT O4 1 C29 CONECT O5 2 C29 HO5 CONECT O6 2 C3 HO6 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET FUA 85 HETNAM FUA FUSIDIC ACID FORMUL FUA C31 H48 O6 RESIDUE FUB 20 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET FUB 20 HETNAM FUB beta-L-arabinofuranose FORMUL FUB C5 H10 O5 RESIDUE FUC 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FUC 23 HETNAM FUC ALPHA-L-FUCOSE FORMUL FUC C6 H12 O5 RESIDUE FUD 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET FUD 24 HETNAM FUD D-fructose FORMUL FUD C6 H12 O6 RESIDUE FUF 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 HA CONECT F2 1 C2 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HA 1 O1 CONECT HB 1 O3 CONECT HC 1 O4 END HET FUF 22 HETSYN FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE HETNAM FUF 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE FORMUL FUF C6 H11 F1 O4 RESIDUE FUG 69 CONECT C5 4 C4 C6 H51 H52 CONECT C4 4 C5 C3 O41 H4 CONECT C3 4 C4 C2 O31 H3 CONECT C2 4 C3 C1 C21 H2 CONECT C1 4 C2 C6 O11 C11 CONECT C6 4 C5 C1 H61 H62 CONECT O11 2 C1 HOB CONECT C11 4 C1 H111 H112 H113 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 H2A1 H2A2 H2A3 CONECT O2A 2 C21 C22 CONECT C2B 4 C25 H2B1 H2B2 H2B3 CONECT C2C 4 C25 H2C1 H2C2 H2C3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H311 H312 H313 CONECT O41 2 C4 C41 CONECT C41 3 O41 O4A C42 CONECT O4A 1 C41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C4A H49 CONECT C4A 3 C49 O4B O4C CONECT O4B 2 C4A HOB4 CONECT O4C 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOB 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2C3 1 C2C CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HOB4 1 O4B END HET FUG 69 HETNAM FUG FUMAGILLIN FORMUL FUG C26 H36 O7 RESIDUE FUL 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 END HET FUL 23 HETSYN FUL 6-DEOXY-BETA-L-GALACTOSE HETNAM FUL BETA-L-FUCOSE FORMUL FUL C6 H12 O5 RESIDUE FUM 12 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 END HET FUM 12 HETNAM FUM FUMARIC ACID FORMUL FUM C4 H4 O4 RESIDUE FUN 32 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C11 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 C10 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 H9 CONECT O3 2 C6 C9 CONECT C10 3 C4 C11 C12 CONECT C11 3 C1 C10 H11 CONECT C12 3 C10 O4 O5 CONECT O4 2 C12 HO4 CONECT O5 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO4 1 O4 END HET FUN 32 HETSYN FUN Furosemide HETNAM FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZ HETNAM 2 FUN OIC ACID FORMUL FUN C12 H11 Cl1 N2 O5 S1 RESIDUE FUP 37 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' F3' C2' H3' CONECT F3' 1 C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET FUP 37 HETSYN FUP FUDP HETNAM FUP 2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE FORMUL FUP C9 H13 F1 N2 O10 P2 RESIDUE FUR 21 CONECT O3 1 N1 CONECT N1 3 O3 O2 C1 CONECT O2 1 N1 CONECT C1 3 N1 O1 C2 CONECT O1 2 C1 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 N2 H5 CONECT N2 2 C5 N3 CONECT N3 3 N2 C8 C6 CONECT C8 3 N3 O5 O4 CONECT O5 1 C8 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 O4 H7 CONECT O4 2 C8 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET FUR 21 HETNAM FUR Furazolidone FORMUL FUR C8 H5 N3 O5 RESIDUE FUU 40 CONECT CAI 3 CAD CAY H1 CONECT CAD 3 CAI CAF H2 CONECT CAF 3 CAD OAR H3 CONECT OAR 2 CAF CAY CONECT CAY 3 CAI OAR CAZ CONECT CAZ 3 CAY OAS NAN CONECT OAS 2 CAZ CAX CONECT NAN 2 CAZ NAM CONECT NAM 2 NAN CAX CONECT CAX 3 OAS NAM NAP CONECT NAP 3 CAX CAU H4 CONECT CAU 3 NAP OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAK H5 CONECT CAK 4 NAO CAV H6 H7 CONECT CAV 3 CAK CAJ CAG CONECT CAJ 3 CAV CAW H8 CONECT CAG 3 CAV CAE H9 CONECT CAE 3 CAG CAH H10 CONECT CAH 3 CAE CAW H11 CONECT CAW 3 CAJ CAH OAQ CONECT OAQ 2 CAW CAL CONECT CAL 4 OAQ CAT H12 H13 CONECT CAT 3 CAL OAC OAA CONECT OAC 1 CAT CONECT OAA 2 CAT H14 CONECT H1 1 CAI CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 NAP CONECT H5 1 NAO CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAJ CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAH CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 OAA END HET FUU 40 HETNAM FUU 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)me HETNAM 2 FUU thyl)phenoxy)acetic acid FORMUL FUU C16 H14 N4 O6 RESIDUE FUX 15 CONECT C1 3 C2 OXT H1 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 HO8 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO8 1 O8 END HET FUX 15 HETNAM FUX 5-HYDROXYMETHYL-FURFURAL FORMUL FUX C6 H6 O3 RESIDUE FUY 25 CONECT C1 4 N1 C2 O5 H1 CONECT N1 2 C1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 N1 N3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 HN3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET FUY 25 HETSYN FUY IMINO-[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN- HETSYN 2 FUY 2-YL]IMINO-AZANIUM HETNAM FUY BETA-L-FUCOSYL-AZIDE FORMUL FUY C6 H12 N3 O4 1+ RESIDUE FUZ 27 CONECT OAA 1 CAM CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE OAL HAF CONECT CAG 3 CAE CAN HAG CONECT CAH 3 CAC CAO HAH CONECT CAI 3 CAD CAP HAI CONECT CAJ 4 NAK CAN HAJ HAJA CONECT NAK 3 CAJ CAO HNAK CONECT OAL 2 CAF CAN CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAG CAJ OAL CONECT CAO 3 CAH NAK CAP CONECT CAP 3 CAI CAM CAO CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK END HET FUZ 27 HETNAM FUZ 2-[(furan-2-ylmethyl)amino]benzoic acid FORMUL FUZ C12 H11 N1 O3 RESIDUE FV0 41 CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H2 1 N11 CONECT H1 1 N20 END HET FV0 41 HETNAM FV0 (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan HETNAM 2 FV0 -2-ol FORMUL FV0 C14 H24 N2 O1 RESIDUE FV1 20 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT V 4 O1 O2 O3 O2P CONECT C1 4 O P C2 H1 CONECT O1 2 V HO1 CONECT C2 4 O C1 C3 H2 CONECT O2 2 V HO2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 1 V CONECT O1P 1 P CONECT O2P 2 P V CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 xxCONECT HO3P 1 O3P END HET FV1 20 HETNAM FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kapp HETNAM 2 FV1 aO}oxovanadium FORMUL FV1 C3 H8 O7 P1 V1 RESIDUE FVA 21 CONECT C 3 O CA OXT CONECT N 3 CA H CN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT O1 1 CN CONECT CN 3 N O1 HN CONECT HN 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET FVA 21 HETNAM FVA N-formyl-L-valine FORMUL FVA C6 H11 N1 O3 RESIDUE FVF 76 CONECT C1 3 O1 OA1 N2 CONECT O1 1 C1 CONECT OA1 2 C1 CB1 CONECT CB1 4 OA1 CG1 HB11 HB21 CONECT CG1 3 CB1 CDB CDC CONECT CDB 3 CG1 CEB HD11 CONECT CDC 3 CG1 CEC HD21 CONECT CEB 3 CDB CZ1 HE11 CONECT CEC 3 CDC CZ1 HE21 CONECT CZ1 3 CEB CEC HZ1 CONECT N2 3 C1 CA2 HN2 CONECT C2 3 O2 CA2 N3 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CB2 4 CA2 CG2 HB12 HB22 CONECT CG2 3 CB2 CDL CDM CONECT CDL 3 CG2 CEL HD12 CONECT CDM 3 CG2 CEM HD22 CONECT CEL 3 CDL CZ2 HE12 CONECT CEM 3 CDM CZ2 HE22 CONECT CZ2 3 CEL CEM HZ2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 P3 HA3 CONECT CB3 4 CA3 CGD CGN HB3 CONECT CGD 4 CB3 H113 H123 H133 CONECT CGN 4 CB3 H213 H223 H233 CONECT P3 4 CA3 OPV OPW OPX CONECT OPV 1 P3 CONECT OPW 2 P3 HOP2 CONECT OPX 2 P3 CA4 CONECT CA4 4 OPX C4 CB4 HA4 CONECT C4 3 CA4 O4 O11 CONECT O4 1 C4 CONECT O11 2 C4 HXT4 CONECT CB4 4 CA4 CG4 HB14 HB24 CONECT CG4 3 CB4 CD5 CD6 CONECT CD5 3 CG4 CE5 HD14 CONECT CD6 3 CG4 CE6 HD24 CONECT CE5 3 CD5 CZ4 HE14 CONECT CE6 3 CD6 CZ4 HE24 CONECT CZ4 3 CE5 CE6 HZ4 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HD11 1 CDB CONECT HD21 1 CDC CONECT HE11 1 CEB CONECT HE21 1 CEC CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HD12 1 CDL CONECT HD22 1 CDM CONECT HE12 1 CEL CONECT HE22 1 CEM CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT H113 1 CGD CONECT H123 1 CGD CONECT H133 1 CGD CONECT H213 1 CGN CONECT H223 1 CGN CONECT H233 1 CGN xxCONECT HOP2 1 OPW CONECT HA4 1 CA4 CONECT HXT4 1 O11 CONECT HB14 1 CB4 CONECT HB24 1 CB4 CONECT HD14 1 CD5 CONECT HD24 1 CD6 CONECT HE14 1 CE5 CONECT HE24 1 CE6 CONECT HZ4 1 CZ4 END HET FVF 76 HETNAM FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL HETNAM 2 FVF )AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACI HETNAM 3 FVF D FORMUL FVF C30 H35 N2 O8 P1 RESIDUE FVQ 38 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 C10 N12 H11 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 END HET FVQ 38 HETSYN FVQ D-MANNOSE ALPHA1O-PROPYNYL PYRIDINE HETNAM FVQ 3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside FORMUL FVQ C14 H17 N1 O6 RESIDUE FVS 88 CONECT FAE 1 CBM CONECT CBM 4 FAE FAF FAG CBO CONECT FAF 1 CBM CONECT FAG 1 CBM CONECT CBO 4 CBM FAH FAI CBA CONECT FAH 1 CBO CONECT FAI 1 CBO CONECT CBA 4 CBO CAT H1 H2 CONECT CAT 4 CBA CAY H3 H4 CONECT CAY 4 CAT SBI H5 H6 CONECT SBI 3 CAY OAB CAX CONECT OAB 1 SBI CONECT CAX 4 SBI CAS H8 H9 CONECT CAS 4 CAX CAQ H10 H11 CONECT CAQ 4 CAS CAO H12 H13 CONECT CAO 4 CAQ CAM H14 H15 CONECT CAM 4 CAO CAN H16 H17 CONECT CAN 4 CAM CAP H18 H19 CONECT CAP 4 CAN CAR H20 H21 CONECT CAR 4 CAP CAU H22 H23 CONECT CAU 4 CAR CBH H24 H25 CONECT CBH 4 CAU CBN CAW H26 CONECT CBN 4 CBH CBK CBJ H27 CONECT CBK 4 CBN CAZ CBL H28 CONECT CAZ 4 CBK CAV H29 H30 CONECT CAV 4 CAZ CBG H31 H32 CONECT CBG 4 CAV OAD CBL H33 CONECT OAD 2 CBG H34 CONECT CBL 4 CBK CBG CAA CBC CONECT CAA 4 CBL H35 H36 H37 CONECT CBC 4 CBL CBB H38 H39 CONECT CBB 4 CBC CBJ H40 H41 CONECT CBJ 4 CBN CBB CBF H42 CONECT CBF 3 CBJ CAK CBE CONECT CAK 3 CBF CAJ H43 CONECT CAJ 3 CAK CBD H44 CONECT CBD 3 CAJ OAC CAL CONECT OAC 2 CBD H45 CONECT CAL 3 CBD CBE H46 CONECT CBE 3 CBF CAL CAW CONECT CAW 4 CBH CBE H47 H48 CONECT H1 1 CBA CONECT H2 1 CBA CONECT H3 1 CAT CONECT H4 1 CAT CONECT H5 1 CAY CONECT H6 1 CAY CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAR CONECT H23 1 CAR CONECT H24 1 CAU CONECT H25 1 CAU CONECT H26 1 CBH CONECT H27 1 CBN CONECT H28 1 CBK CONECT H29 1 CAZ CONECT H30 1 CAZ CONECT H31 1 CAV CONECT H32 1 CAV CONECT H33 1 CBG CONECT H34 1 OAD CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAA CONECT H38 1 CBC CONECT H39 1 CBC CONECT H40 1 CBB CONECT H41 1 CBB CONECT H42 1 CBJ CONECT H43 1 CAK CONECT H44 1 CAJ CONECT H45 1 OAC CONECT H46 1 CAL CONECT H47 1 CAW CONECT H48 1 CAW END HET FVS 88 HETSYN FVS Fulvestrant HETNAM FVS (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-penta HETNAM 2 FVS fluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17 HETNAM 3 FVS -diol FORMUL FVS C32 H47 F5 O3 S1 RESIDUE FVX 43 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 3 C6 N8 C13 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 H12 H13 CONECT C11 4 C10 N12 H14 H15 CONECT N12 3 C11 H16 H17 CONECT C13 3 C7 C14 C18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H21 CONECT C18 3 C13 C17 H22 CONECT C19 4 C16 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N12 CONECT H17 1 N12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 END HET FVX 43 HETSYN FVX 2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl HETSYN 2 FVX idene}amino)oxy]ethanamine HETNAM FVX Fluvoxamine FORMUL FVX C15 H21 F3 N2 O2 RESIDUE FW1 65 CONECT CAA 4 CAB CAH CAQ HAA CONECT CAB 4 CAA CAC CAL HAB CONECT CAC 3 CAB CAD CAN CONECT CAD 3 CAC CAE HAD CONECT CAE 4 CAD CAF CAI CAO CONECT CAF 3 CAE CAG CAK CONECT CAG 4 CAF CAH OAW HAG CONECT CAH 4 CAA CAG OAR HAH CONECT CAI 4 CAE CAJ OAY HAI CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAF CAJ CAT CONECT CAL 4 CAB CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAC CAM CAP HAN CONECT CAO 4 CAE HAO HAOA HAOB CONECT CAP 4 CAN OAS HAP HAPA CONECT CAQ 4 CAA HAQ HAQA HAQB CONECT OAR 2 CAH HOAR CONECT OAS 2 CAP CAZ CONECT CAT 4 CAK CAU CAV HAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT CAV 4 CAT OAX HAV HAVA CONECT OAW 2 CAG HOAW CONECT OAX 2 CAV CBA CONECT OAY 2 CAI HOAY CONECT CAZ 4 OAS HAZ HAZA HAZB CONECT CBA 3 OAX CBB OBC CONECT CBB 4 CBA HBB HBBA HBBB CONECT OBC 1 CBA CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HOAW 1 OAW CONECT HOAY 1 OAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET FW1 65 HETSYN FW1 (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy- HETSYN 2 FW1 9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a HETSYN 3 FW1 -decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl aceta HETSYN 4 FW1 te HETNAM FW1 Fusicoccin A aglycone FORMUL FW1 C23 H36 O6 RESIDUE FWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET FWD 23 HETSYN FWD FLUORO-WILLARDIINE HETNAM FWD 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN- HETNAM 2 FWD 1-YL)-PROPIONIC ACID FORMUL FWD C7 H8 F1 N3 O4 RESIDUE FX1 22 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET FX1 22 HETNAM FX1 beta-D-threo-hexo-2,4-diulo-2,5-furanose FORMUL FX1 C6 H10 O6 RESIDUE FX3 41 CONECT O2 1 C9 CONECT C9 3 O2 C8 O5' CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H4 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 C10 CONECT C10 4 O3 H101 H102 H103 CONECT C2 3 C1 C3 H2 CONECT O5' 2 C9 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' OXT H1' CONECT OXT 2 C1' HOT CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 O4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT HOT 1 OXT END HET FX3 41 HETNAM FX3 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-al HETNAM 2 FX3 pha-L-ribofuranose FORMUL FX3 C15 H18 O8 RESIDUE FX4 38 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 4 C2 N5 H4 H4A CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 O10 S7 CONECT O10 1 C6 CONECT S7 2 C6 C8 CONECT C9 3 N5 O11 C8 CONECT O11 1 C9 CONECT C8 3 S7 C9 C12 CONECT C12 3 C8 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O24 C17 CONECT O24 2 C16 C25 CONECT C25 4 O24 H25 H25A H25B CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 O19 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO23 1 O23 END HET FX4 38 HETSYN FX4 [5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothi HETSYN 2 FX4 azolidin-3-yl]acetic acid HETNAM FX4 [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methyliden HETNAM 2 FX4 e}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid FORMUL FX4 C15 H13 N1 O8 S1 RESIDUE FXA 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S7 CONECT C10 3 C11 N9 O12 CONECT C11 3 C10 C13 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT N18 3 C15 C19 C21 CONECT C19 3 N18 C20 O22 CONECT C20 3 C19 C23 H20 CONECT C21 3 N18 C24 H21 CONECT C24 3 C21 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C3 N8 O32 O33 CONECT N8 3 S7 C25 HN8 CONECT N9 3 C10 C4 HN9 CONECT O12 1 C10 CONECT C17 3 C11 C16 H17 CONECT O22 1 C19 CONECT C23 3 C20 C24 H23 CONECT C25 3 N8 C26 N30 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 CL31 CONECT C29 3 C28 N30 H29 CONECT N30 2 C25 C29 CONECT CL31 1 C28 CONECT O32 1 S7 CONECT O33 1 S7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 END HET FXA 50 HETSYN FXA N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxop HETSYN 2 FXA yridin-1(2H)-yl)benzamide HETNAM FXA N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-( HETNAM 2 FXA 2-OXO-1(2H)-PYRIDINYL)BENZAMIDE FORMUL FXA C23 H17 Cl1 N4 O4 S1 RESIDUE FXE 42 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAE CONECT CAE 3 OAB CAF CAD CONECT CAF 3 CAE CAP CAG CONECT CAD 3 CAE CAN HAD CONECT CAN 3 CAD CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAF CAO NAQ CONECT NAQ 3 CAP CAV NAR CONECT CAV 4 NAQ HAV1 HAV2 HAV3 CONECT NAR 2 NAQ CAG CONECT CAG 3 CAF NAR NAH CONECT NAH 3 CAG CAI HAH CONECT CAI 3 NAH OAC NAJ CONECT OAC 1 CAI CONECT NAJ 3 CAI CAK HAJ CONECT CAK 3 NAJ CAL CAS CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAU HAM CONECT CAU 3 CAM CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAK CAT OAW CONECT OAW 2 CAS CAX CONECT CAX 4 OAW HAX1 HAX2 HAX3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HAH 1 NAH CONECT HAJ 1 NAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX END HET FXE 42 HETNAM FXE 1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl) HETNAM 2 FXE urea FORMUL FXE C17 H18 N4 O3 RESIDUE FXG 60 CONECT O18 1 C16 CONECT C16 3 O18 C15 N17 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 N10 H11 H11A CONECT N10 3 C11 C6 HN10 CONECT C6 3 N10 C1 N5 CONECT C1 3 C6 C2 N7 CONECT C2 3 C1 N9 N3 CONECT N9 3 C2 C8 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C1 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 2 C6 C4 CONECT N17 3 C16 C19 HN17 CONECT C19 3 N17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 O27 N26 CONECT O27 1 C25 CONECT N26 3 C25 C28 HN26 CONECT C28 4 N26 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30A H30B CONECT C31 4 C30 H31B H31A H31C CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT H8 1 C8 CONECT H4 1 C4 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN26 1 N26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30A 1 C30 CONECT H31B 1 C31 CONECT H31A 1 C31 CONECT HN9 1 N9 CONECT H30B 1 C30 CONECT H31C 1 C31 END HET FXG 60 HETNAM FXG N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzam HETNAM 2 FXG ide FORMUL FXG C22 H29 N7 O2 RESIDUE FXI 67 CONECT N1 3 C1 C15 HN1 CONECT C1 3 N1 O1 C10 CONECT O1 1 C1 CONECT C2 3 C3 C7 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C11 C26 H81 H82 CONECT C9 4 C10 C27 H91 H92 CONECT C10 4 C1 C9 N2 C27 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C2 C12 HN3 CONECT CL1 1 C5 CONECT C13 4 C26 H131 H132 H133 CONECT C26 4 C8 C13 H261 H262 CONECT C14 3 C15 C19 H14 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 F1 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C14 C18 H19 CONECT F1 1 C16 CONECT C20 3 C21 C24 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 C25 S1 CONECT C25 3 C22 C23 H25 CONECT C23 3 C25 C24 H23 CONECT C24 3 C20 C23 H24 CONECT S1 4 C22 O4 O3 C29 CONECT C27 4 C9 C10 H271 H272 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C29 4 S1 H291 H292 H293 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET FXI 67 HETNAM FXI 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fl HETNAM 2 FXI uoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarbo HETNAM 3 FXI xamide FORMUL FXI C28 H29 Cl1 F1 N3 O4 S1 RESIDUE FXM 67 CONECT C31 4 C30 H311 H312 H313 CONECT C30 4 C31 C32 C33 C27 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT C27 3 C30 O29 O28 CONECT O29 1 C27 CONECT O28 2 C27 C26 CONECT C26 4 O28 O9 H261 H262 CONECT O9 2 C26 C8 CONECT C8 3 O9 O10 C2 CONECT O10 1 C8 CONECT C2 3 C8 N3 C1 CONECT N3 3 C2 C4 C11 CONECT C1 3 C2 C16 C6 CONECT C16 4 C1 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 O17 O20 N19 CONECT O20 1 C18 CONECT N19 3 C18 H191 H192 CONECT C6 4 C1 S5 H61 H62 CONECT S5 2 C6 C4 CONECT C4 4 N3 S5 C7 H4 CONECT C7 4 C4 C11 N14 H7 CONECT C11 3 N3 C7 O12 CONECT O12 1 C11 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 O15 C34 CONECT O15 1 C13 CONECT C34 3 C13 C35 C21 CONECT C35 3 C34 C36 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C21 3 C34 N22 C25 CONECT N22 2 C21 C23 CONECT C25 3 C21 S24 H25 CONECT S24 2 C25 C23 CONECT C23 3 N22 S24 N38 CONECT N38 3 C23 H381 H382 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H25 1 C25 CONECT H381 1 N38 CONECT H382 1 N38 END HET FXM 67 HETSYN FXM FLOMOX HETNAM FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-AMIN HETNAM 2 FXM OTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-CARBAMOYLOXYMETHYL-8- HETNAM 3 FXM OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE FORMUL FXM C23 H29 N5 O8 S2 RESIDUE FXN 27 CONECT F18 1 C10 CONECT C10 3 F18 C6 C11 CONECT C6 3 C10 C16 H6 CONECT C11 3 C10 C8 H11 CONECT C8 3 C11 C12 H8 CONECT C12 3 C8 N1 C16 CONECT N1 3 C12 C13 HN1 CONECT C16 3 C6 C12 C5 CONECT C5 3 C16 C13 H5 CONECT C13 3 N1 C5 C7 CONECT C7 3 C13 O17 N3 CONECT O17 1 C7 CONECT N3 3 C7 C14 HN3 CONECT C14 4 N3 C9 H141 H142 CONECT C9 4 C14 S19 H91 H92 CONECT S19 2 C9 H19 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H19 1 S19 END HET FXN 27 HETSYN FXN FICA HETNAM FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL) HETNAM 2 FXN -AMIDE FORMUL FXN C11 H11 F1 N2 O1 S1 RESIDUE FXP 36 CONECT O1 2 C1A H17 CONECT C1A 4 O1 C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A O5A H5A H5AA CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B H5BA CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HO3A 1 O3A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT H17 1 O1 END HET FXP 36 HETNAM FXP 2-deoxy-2-fluoro-4-O-beta-D-xylopyranosyl-alpha-D-xylop HETNAM 2 FXP yranose FORMUL FXP C10 H17 F1 O8 RESIDUE FXV 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 H4 CONECT N1 3 C4 C6 O1 CONECT C6 3 C1 N1 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 H12 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 C20 H17 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 H201 H202 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 3 C29 H311 H312 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 H341 H342 H343 CONECT O1 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET FXV 60 HETSYN FXV FXV673 HETNAM FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINO HETNAM 2 FXV BENZYL)-PROPIONATE FORMUL FXV C25 H27 N4 O4 1+ RESIDUE FXY 30 CONECT O10 1 C9 CONECT C9 3 O10 N8 H9 CONECT N8 3 C9 C1 HN8 CONECT C1 4 N8 C25 C2 H1 CONECT C25 4 C1 H251 H252 H253 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H1 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FXY 30 HETSYN FXY N-1-METHYLHEPTYLFORMAMIDE HETNAM FXY 1-METHYLHEPTYLFORMAMIDE FORMUL FXY C9 H19 N1 O1 RESIDUE FY0 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H5 CONECT O3 1 P1 CONECT O4 2 P1 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 3 C8 O5 O6 CONECT O5 1 C9 CONECT O6 2 C9 H10 CONECT C10 4 C8 C11 H11 H12 CONECT C11 3 C10 N1 O7 CONECT N1 3 C11 C12 H13 CONECT C12 4 N1 H14 H15 H16 CONECT O7 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O2 CONECT H6 1 O4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 O6 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 END HET FY0 37 HETNAM FY0 (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]bu HETNAM 2 FY0 tanoic acid FORMUL FY0 C12 H16 N1 O7 P1 RESIDUE FYA 58 CONECT C 4 CA O3P H1 H2A CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 C CONECT H2A 1 C CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET FYA 58 HETNAM FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE] FORMUL FYA C19 H25 N6 O7 P1 RESIDUE FYI 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H5 CONECT O3 1 P1 CONECT O4 2 P1 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 3 C8 O5 N2 CONECT O5 1 C9 CONECT C10 4 C8 C11 H11 H12 CONECT C11 3 C10 N1 O7 CONECT N1 3 C11 C12 H13 CONECT C12 4 N1 H14 H15 H16 CONECT O7 1 C11 CONECT N2 3 C9 C13 H17 CONECT C13 4 N2 C14 C15 H19 CONECT C14 3 C13 O8 N3 CONECT O8 1 C14 CONECT C15 4 C13 C16 C17 H20 CONECT C16 4 C15 C18 H21 H22 CONECT C17 4 C15 H23 H24 H25 CONECT C18 4 C16 H26 H27 H28 CONECT N3 3 C14 C19 H30 CONECT C19 4 N3 C20 C21 H32 CONECT C20 3 C19 O10 N5 CONECT O10 1 C20 CONECT C21 4 C19 C22 H33 H34 CONECT C22 3 C21 O11 N4 CONECT O11 1 C22 CONECT N4 3 C22 H35 H36 CONECT N5 3 C20 H38 H39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O2 CONECT H6 1 O4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N2 CONECT H19 1 C13 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H30 1 N3 CONECT H32 1 C19 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 N4 CONECT H36 1 N4 CONECT H38 1 N5 CONECT H39 1 N5 END HET FYI 71 HETNAM FYI N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl HETNAM 2 FYI ]butanoyl}-L-isoleucyl-L-aspartamide FORMUL FYI C22 H34 N5 O9 P1 RESIDUE FYN 86 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CM1 3 S OM2 HM1 CONECT OM2 1 CM1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H11 1 O11 xxCONECT H21 1 O21 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HM1 1 CM1 xxCONECT H32 1 O32 xxCONECT H33 1 O33 END HET FYN 86 HETNAM FYN S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9 HETNAM 2 FYN -YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-9, HETNAM 3 FYN 13,15-TRIHYDROXY-10,10-DIMETHYL-13,15-DIOXIDO-4,8-DIOXO HETNAM 4 FYN -12,14,16-TRIOXA-3,7-DIAZA-13,15-DIPHOSPHAHEPTADEC-1-YL HETNAM 5 FYN } THIOFORMATE FORMUL FYN C22 H36 N7 O17 P3 S1 RESIDUE FYO 30 CONECT NAA 1 CAE CONECT OAB 1 CAO CONECT OAC 1 CAP CONECT OAD 1 CAQ CONECT CAE 2 NAA CAR CONECT CAF 3 CAO CAS HAF CONECT CAG 4 CAP CAS HAG HAGA CONECT CAH 3 CAQ CAT HAH CONECT CAI 3 CAR CAT HAI CONECT NAJ 3 NAN CAU HNAJ CONECT NAK 3 CAO CAP HNAK CONECT NAL 3 CAQ CAR HNAL CONECT NAM 2 CAU CAV CONECT NAN 2 NAJ CAV CONECT CAO 3 OAB CAF NAK CONECT CAP 3 OAC CAG NAK CONECT CAQ 3 OAD CAH NAL CONECT CAR 3 CAE CAI NAL CONECT CAS 3 CAF CAG CAU CONECT CAT 3 CAH CAI CAV CONECT CAU 3 NAJ NAM CAS CONECT CAV 3 NAM NAN CAT CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAK 1 NAK CONECT HNAL 1 NAL CONECT HNAJ 1 NAJ END HET FYO 30 HETNAM FYO 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2, HETNAM 2 FYO 4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitril HETNAM 3 FYO e FORMUL FYO C13 H8 N6 O3 RESIDUE FYQ 69 CONECT CAN 3 CAP CBG HAN CONECT CAP 3 CAN CBH HAP CONECT CBH 3 CAP CAQ OAZ CONECT CAQ 3 CBH CAO HAQ CONECT CAO 3 CAQ CBG HAO CONECT CBG 3 CAN CAO CAV CONECT OAZ 2 CBH PBL CONECT PBL 4 OAZ OAK OAM OAL CONECT OAK 2 PBL HOAK CONECT OAM 1 PBL CONECT OAL 2 PBL HOAL CONECT CAV 4 CBG CBI HAV HAVA CONECT CBI 4 CAV CBE CAU HBI CONECT CBE 3 CBI OAI NAX CONECT OAI 1 CBE CONECT CAU 4 CBI CBD HAU HAUA CONECT CBD 3 CAU NAW OAH CONECT NAW 3 CBD CAA H30 CONECT CAA 4 NAW HAA HAAA H31 CONECT OAH 1 CBD CONECT NAX 3 CBE CBK HNAX CONECT CBK 4 NAX CBF CAS HBK CONECT CBF 3 CBK OAJ N CONECT OAJ 1 CBF CONECT CAS 4 CBK CAR HAS HASA CONECT CAR 4 CAS CBA HAR HARA CONECT CBA 3 CAR OAE NAB CONECT OAE 1 CBA CONECT NAB 3 CBA HNAB HNAA CONECT N 3 CBF CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAD CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HND2 HNDA CONECT NAD 3 C HNAD HNAC CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAO 1 CAO xxCONECT HOAK 1 OAK xxCONECT HOAL 1 OAL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBI 1 CBI CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAX 1 NAX CONECT HBK 1 CBK CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND2 1 ND2 CONECT HNDA 1 ND2 CONECT HNAD 1 NAD CONECT HNAC 1 NAD CONECT H30 1 NAW CONECT H31 1 CAA END HET FYQ 69 HETNAM FYQ N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)ben HETNAM 2 FYQ zyl]butanoyl}-L-glutaminyl-L-aspartamide FORMUL FYQ C21 H31 N6 O10 P1 RESIDUE FYX 27 CONECT CPO 3 CPR CPP HPO CONECT CPR 3 CPO NPS HPR CONECT NPS 2 CPR CPT CONECT CPT 3 NPS CPQ HPT CONECT CPQ 3 CPT CPP HPQ CONECT CPP 3 CPO CPQ CPM CONECT CPM 3 CPP NPJ NPN CONECT NPJ 2 CPM CPK CONECT NPN 3 CPM NPL HPN CONECT NPL 2 NPN CPK CONECT CPK 3 NPJ NPL CPH CONECT CPH 3 CPK CPG CPI CONECT CPG 3 CPH CPD HPG CONECT CPI 3 CPH CPF HPI CONECT CPF 3 CPI NPE HPF CONECT NPE 2 CPF CPD CONECT CPD 3 CPG NPE CPB CONECT CPB 2 CPD NPC CONECT NPC 1 CPB CONECT HPO 1 CPO CONECT HPR 1 CPR CONECT HPT 1 CPT CONECT HPQ 1 CPQ CONECT HPN 1 NPN CONECT HPG 1 CPG CONECT HPI 1 CPI CONECT HPF 1 CPF END HET FYX 27 HETSYN FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CA HETSYN 2 FYX RBONITRILE HETNAM FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARB HETNAM 2 FYX ONITRILE FORMUL FYX C13 H8 N6 RESIDUE FYZ 49 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET FYZ 49 HETNAM FYZ (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl HETNAM 2 FYZ )prop-2-ynoxy]oxane-3,4,5-triol FORMUL FYZ C21 H22 O6 RESIDUE FZ1 53 CONECT C52 4 O31 H1 H2 H3 CONECT O31 2 C52 C50 CONECT C50 3 O31 C43 C42 CONECT C43 3 C50 C4 H4 CONECT C4 3 C43 C5 H5 CONECT C5 3 C4 C1 N6 CONECT C1 3 C5 C42 H6 CONECT C42 3 C50 C1 H7 CONECT N6 3 C5 C2 C3 CONECT C2 4 N6 C7 H8 H9 CONECT C7 4 C2 N9 H10 H11 CONECT N9 3 C7 C8 C22 CONECT C8 4 N9 C3 H12 H13 CONECT C3 4 N6 C8 H14 H15 CONECT C22 3 N9 N23 C27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C28 N25 CONECT C28 3 C24 C29 N33 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 N33 H19 CONECT N33 2 C28 C32 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C37 CONECT C27 3 C22 C26 C34 CONECT C37 3 C26 C36 H20 CONECT C36 3 C37 C35 H21 CONECT C35 3 C36 C34 H22 CONECT C34 3 C27 C35 H23 CONECT H1 1 C52 CONECT H2 1 C52 CONECT H3 1 C52 CONECT H4 1 C43 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C42 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C32 CONECT H20 1 C37 CONECT H21 1 C36 CONECT H22 1 C35 CONECT H23 1 C34 END HET FZ1 53 HETNAM FZ1 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)q HETNAM 2 FZ1 uinazoline FORMUL FZ1 C24 H23 N5 O1 RESIDUE FZN 85 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA C13 HB HBA CONECT C 3 CA O OXT CONECT O 1 C CONECT C4 4 C5 C13 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 2 C5 C6 CONECT C6 3 N2 C7 S1 CONECT C7 4 C6 H7 H7A H7B CONECT S1 2 C6 C8 CONECT C8 4 S1 O3 C9 H8 CONECT O3 2 C8 C11 CONECT C11 4 O3 C10 C12 H11 CONECT C10 4 C11 O2 C9 H10 CONECT O2 2 C10 HO2 CONECT C9 4 C8 C10 O1 H9 CONECT O1 2 C9 HO1 CONECT C12 4 C11 O4 H12 H12A CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O10 2 P2 CZ1 CONECT CZ1 4 O10 CZ2 HZ1 HZ1A CONECT CZ2 4 CZ1 CZ4 OZ3 HZ2 CONECT CZ4 4 CZ2 OZ5 CZ6 HZ4 CONECT OZ5 2 CZ4 HOZ5 CONECT CZ6 4 CZ4 OZ7 CZ8 HZ6 CONECT OZ7 2 CZ6 HOZ7 CONECT CZ8 4 CZ6 OZ3 N9 HZ8 CONECT OZ3 2 CZ2 CZ8 CONECT N9 3 CZ8 C17 CZ9 CONECT C17 3 N9 C14 N13 CONECT C14 3 C17 N10 C15 CONECT N10 2 C14 CZ9 CONECT CZ9 3 N9 N10 HZ9 CONECT N13 2 C17 C16 CONECT C16 3 N13 N12 H16 CONECT N12 2 C16 C15 CONECT C15 3 C14 N12 N11 CONECT N11 3 C15 HN11 HN1A CONECT C13 4 CB C4 H13 H13A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H12 1 C12 CONECT H12A 1 C12 xxCONECT HO6 1 O6 xxCONECT HO8 1 O8 CONECT HZ1 1 CZ1 CONECT HZ1A 1 CZ1 CONECT HZ2 1 CZ2 CONECT HZ4 1 CZ4 CONECT HOZ5 1 OZ5 CONECT HZ6 1 CZ6 CONECT HOZ7 1 OZ7 CONECT HZ8 1 CZ8 CONECT HZ9 1 CZ9 CONECT H16 1 C16 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HNA 1 N END HET FZN 85 HETNAM FZN (2S)-2-amino-6-{[(1Z)-1-{[(2R,3R,4S,5R)-5-({[(R)-{[(R)- HETNAM 2 FZN {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy HETNAM 3 FZN tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(h HETNAM 4 FZN ydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofu HETNAM 5 FZN ran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid FORMUL FZN C23 H37 N7 O15 P2 S1 RESIDUE G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G 38 HETNAM G GUANOSINE-5'-MONOPHOSPHATE FORMUL G C10 H14 N5 O8 P1 RESIDUE G00 34 CONECT C1 3 O1 C2 C6 CONECT N1 2 C12 HN1 CONECT O1 2 C1 C7 CONECT S1 2 C11 C12 CONECT CL1 1 C6 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 CL1 C5 CONECT C7 4 O1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 S1 C4 H11 H11A CONECT C12 3 N1 S1 N2 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET G00 34 HETNAM G00 4-butoxy-3-chlorobenzyl imidothiocarbamate FORMUL G00 C12 H17 Cl1 N2 O1 S1 RESIDUE G01 26 CONECT CD 3 CG OE1 OE2 CONECT CG 4 CD CB HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT C6 4 P H6 H6A H6B CONECT P 4 C6 OPA OPB N CONECT OPA 2 P HOPA CONECT OPB 1 P CONECT N 3 CA P H2 CONECT O 1 C CONECT OXT 2 C HXT CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 xxCONECT HOPA 1 OPA CONECT H2 1 N CONECT HXT 1 OXT CONECT HE2 1 OE2 END HET G01 26 HETSYN G01 N-PHOSPHONOMETHYL-D-GLUTAMIC ACID HETNAM G01 N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid FORMUL G01 C6 H12 N1 O6 P1 RESIDUE G04 81 CONECT C2 3 C3 C7 O39 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 O41 H30 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT O41 2 C30 C42 CONECT C42 4 O41 H42 H42A H42B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET G04 81 HETNAM G04 (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl HETNAM 2 G04 [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-me HETNAM 3 G04 thylpropyl)amino}-1-phenylbutan-2-yl]carbamate FORMUL G04 C29 H40 N2 O9 S1 RESIDUE G05 80 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C41 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C31 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 O30 H29 H29A CONECT O30 2 C29 C31 CONECT C31 4 C26 O30 C41 H31 CONECT C41 4 C24 C31 H41 H41A CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET G05 80 HETNAM G05 (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-y HETNAM 2 G05 l [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulf HETNAM 3 G05 onyl](2-methylpropyl)amino}propyl]carbamate FORMUL G05 C29 H40 N2 O8 S1 RESIDUE G07 76 CONECT O22 1 C21 CONECT C21 3 O22 O23 N20 CONECT O23 2 C21 C24 CONECT C24 4 O23 C31 C25 H3 CONECT C31 4 C24 C30 C27 H4 CONECT C30 4 C31 C29 H5 H6 CONECT C29 4 C30 O28 H7 H8 CONECT O28 2 C29 C27 CONECT C27 4 C31 O28 O26 H9 CONECT O26 2 C27 C25 CONECT C25 4 C24 O26 H10 H11 CONECT N20 3 C21 C19 H12 CONECT C19 4 N20 C32 C17 H14 CONECT C32 4 C19 C38 H15 H16 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H17 CONECT C36 3 C37 C35 H18 CONECT C35 3 C36 C34 H19 CONECT C34 3 C35 C33 H20 CONECT C33 3 C38 C34 H21 CONECT C17 4 C19 O18 C16 H22 CONECT O18 2 C17 H23 CONECT C16 4 C17 N11 H24 H25 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H26 H27 CONECT C13 4 C12 C15 C14 H28 CONECT C15 4 C13 H29 H30 H31 CONECT C14 4 C13 H32 H33 H34 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 C2 H36 CONECT C6 3 C5 C7 H37 CONECT C7 3 C6 C2 H38 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H39 CONECT H3 1 C24 CONECT H4 1 C31 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C27 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 N20 CONECT H14 1 C19 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C37 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C34 CONECT H21 1 C33 CONECT H22 1 C17 CONECT H23 1 O18 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C13 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C15 CONECT H32 1 C14 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C4 CONECT H36 1 C3 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 O2 END HET G07 76 HETNAM G07 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan HETNAM 2 G07 -3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-met HETNAM 3 G07 hylpropyl)sulfamoyl}benzoic acid FORMUL G07 C28 H36 N2 O9 S1 RESIDUE G08 77 CONECT O22 1 C21 CONECT C21 3 O22 O23 N20 CONECT O23 2 C21 C24 CONECT C24 4 O23 C31 C25 H1 CONECT C31 4 C24 C30 C27 H2 CONECT C30 4 C31 C29 H3 H4 CONECT C29 4 C30 O28 H5 H6 CONECT O28 2 C29 C27 CONECT C27 4 C31 O28 O26 H7 CONECT O26 2 C27 C25 CONECT C25 4 C24 O26 H8 H9 CONECT N20 3 C21 C19 H10 CONECT C19 4 N20 C32 C17 H11 CONECT C32 4 C19 C38 H12 H13 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H14 CONECT C36 3 C37 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C33 H17 CONECT C33 3 C38 C34 H18 CONECT C17 4 C19 O18 C16 H19 CONECT O18 2 C17 H20 CONECT C16 4 C17 N11 H21 H22 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H23 H24 CONECT C13 4 C12 C15 C14 H25 CONECT C15 4 C13 H26 H27 H28 CONECT C14 4 C13 H29 H30 H31 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H32 CONECT C3 3 C4 C2 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C2 H35 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 H36 H37 CONECT H1 1 C24 CONECT H2 1 C31 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H7 1 C27 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 N20 CONECT H11 1 C19 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C34 CONECT H18 1 C33 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C14 CONECT H32 1 C4 CONECT H33 1 C3 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 N1 CONECT H37 1 N1 END HET G08 77 HETNAM G08 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4- HETNAM 2 G08 {[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3- HETNAM 3 G08 hydroxy-1-phenylbutan-2-yl]carbamate FORMUL G08 C28 H37 N3 O8 S1 RESIDUE G0B 124 CONECT C1 4 O18 C2 O7 H1 CONECT O18 2 C1 C22 CONECT C2 4 C1 N8 C3 H2 CONECT N8 3 C2 C9 HN8 CONECT C3 4 C2 O16 C4 H3 CONECT O16 2 C3 HO16 CONECT C4 4 C3 O17 C5 H4 CONECT O17 2 C4 HO17 CONECT C5 4 C4 O7 C6 H5 CONECT O7 2 C1 C5 CONECT C6 4 C5 N12 H6 H6A CONECT C19 4 N25 C24 C20 H19 CONECT N25 3 C19 C26 HN25 CONECT C24 4 C19 C23 O33 H24 CONECT C23 4 C24 O34 C22 H23 CONECT O34 2 C23 C35 CONECT C22 4 O18 C23 C21 H22 CONECT C21 4 C22 N29 C20 H21 CONECT N29 3 C21 C30 HN29 CONECT C20 4 C19 C21 H20 H20A CONECT C35 4 O34 C36 O40 H35 CONECT C36 4 C35 C37 O41 H36 CONECT C37 4 C36 C38 O43 H37 CONECT C38 4 C37 O40 C39 H38 CONECT O40 2 C35 C38 CONECT C39 4 C38 O42 H39 H39A CONECT C47 4 C46 C48 O60 H47 CONECT C46 4 C47 C45 O59 H46 CONECT C45 4 C46 C44 N51 H45 CONECT C44 4 C45 O43 O50 H44 CONECT O43 2 C37 C44 CONECT C48 4 C47 O50 C49 H48 CONECT O50 2 C44 C48 CONECT C49 4 C48 N55 H49 H49A CONECT N12 3 C6 C13 HN12 CONECT O41 2 C36 HO41 CONECT O59 2 C46 HO59 CONECT O60 2 C47 HO60 CONECT O42 2 C39 HO42 CONECT O33 2 C24 HO33 CONECT N55 3 C49 C56 HN55 CONECT N51 3 C45 C52 HN51 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 HN10 HN1C CONECT N11 3 C9 HN11 HN1B CONECT C13 3 N12 N14 N15 CONECT N14 3 C13 HN14 HN1D CONECT N15 3 C13 HN15 HN1A CONECT C26 3 N25 N27 N28 CONECT N27 3 C26 HN27 HN2B CONECT N28 3 C26 HN28 HN2A CONECT C30 3 N29 N31 N32 CONECT N31 3 C30 HN31 HN3B CONECT N32 3 C30 HN32 HN3A CONECT C52 3 N51 N53 N54 CONECT N53 3 C52 HN53 HN5D CONECT N54 3 C52 HN54 HN5B CONECT C56 3 N55 N57 N58 CONECT N57 3 C56 HN57 HN5C CONECT N58 3 C56 HN58 HN5A CONECT HN58 1 N58 CONECT HN5A 1 N58 CONECT HN55 1 N55 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H44 1 C44 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HO41 1 O41 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HO42 1 O42 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO33 1 O33 CONECT HN25 1 N25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HN29 1 N29 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H4 1 C4 CONECT HO17 1 O17 CONECT H3 1 C3 CONECT HO16 1 O16 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT HN11 1 N11 CONECT HN1B 1 N11 CONECT H45 1 C45 CONECT HN51 1 N51 CONECT HN54 1 N54 CONECT HN5B 1 N54 CONECT H46 1 C46 CONECT HO59 1 O59 CONECT H47 1 C47 CONECT HO60 1 O60 CONECT H22 1 C22 CONECT H19 1 C19 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT HN27 1 N27 CONECT HN31 1 N31 CONECT HN53 1 N53 CONECT HN57 1 N57 CONECT HN3B 1 N31 CONECT HN2B 1 N27 CONECT HN5C 1 N57 CONECT HN1C 1 N10 CONECT HN5D 1 N53 CONECT HN1D 1 N14 END HET G0B 124 HETNAM G0B (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2- HETNAM 2 G0B {[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy- HETNAM 3 G0B beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-h HETNAM 4 G0B ydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2, HETNAM 5 G0B 6-dideoxy-beta-L-glucopyranoside FORMUL G0B C29 H64 N18 O13 6+ RESIDUE G0G 70 CONECT O10 1 S8 CONECT S8 4 O10 N28 O41 C26 CONECT N28 3 S8 C7 C23 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C13 C14 CONECT C13 3 C12 C29 H13 CONECT C29 3 C13 C31 H29 CONECT C31 3 C29 C30 H31 CONECT C30 3 C31 C14 H30 CONECT C14 3 C12 C30 H14 CONECT C23 4 N28 C21 C24 H23 CONECT C21 4 C23 N22 H211 H212 CONECT N22 3 C21 C25 HN22 CONECT C25 4 N22 C24 H251 H252 CONECT C24 4 C23 C25 N32 H24 CONECT N32 3 C24 S9 C33 CONECT S9 4 N32 O11 C27 O40 CONECT O11 1 S9 CONECT C27 3 S9 C18 C20 CONECT C18 3 C27 C2 H18 CONECT C2 3 C18 C6 H2 CONECT C6 3 C2 C5 H6 CONECT C5 3 C6 C20 H5 CONECT C20 3 C27 C5 H20 CONECT O40 1 S9 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C38 H39 CONECT C38 3 C34 C39 H38 CONECT O41 1 S8 CONECT C26 3 S8 C19 C17 CONECT C19 3 C26 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C3 C1 H4 CONECT C1 3 C4 C17 H1 CONECT C17 3 C26 C1 H17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H17 1 C17 END HET G0G 70 HETNAM G0G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESUL HETNAM 2 G0G FONAMIDE) FORMUL G0G C30 H31 N3 O4 S2 RESIDUE G0S 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 HC CONECT O3 2 C3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6A H6B CONECT O6 2 C6 H6 CONECT S1 2 C1 C1A CONECT C1A 4 S1 C2A H1A H1B CONECT C3A 3 C2A O3A OXT CONECT C2A 4 C1A C3A H2A H2B CONECT O3A 1 C3A CONECT OXT 2 C3A HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H6 1 O6 CONECT H1A 1 C1A CONECT H1B 1 C1A CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT HXT 1 OXT CONECT HC 1 C3 END HET G0S 33 HETNAM G0S 3-(beta-D-galactopyranosylthio)propanoic acid FORMUL G0S C9 H16 O7 S1 RESIDUE G0T 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C19 CONECT C12 3 C15 C17 C20 CONECT C13 3 C6 C7 C25 CONECT C14 3 C4 C11 C26 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 O7 CONECT C17 3 C12 C16 O6 CONECT C18 3 C9 C10 O8 CONECT C19 3 C11 N1 O3 CONECT C20 3 C12 O1 O4 CONECT C21 3 C29 O2 O5 CONECT C22 4 C23 O6 H11 H12 CONECT C23 4 C22 C30 O7 H13 CONECT C24 4 O8 H14 H15 H16 CONECT C25 4 C13 N1 H17 H18 CONECT C26 4 C14 N2 H19 H20 CONECT C27 4 C15 N2 H21 H22 CONECT C28 4 N2 H23 H24 H25 CONECT C29 4 C21 C30 H26 H27 CONECT C30 4 C23 C29 H28 H29 CONECT N1 3 C19 C25 H30 CONECT N2 3 C26 C27 C28 CONECT O1 2 C20 H32 CONECT O2 2 C21 H33 CONECT O3 1 C19 CONECT O4 1 C20 CONECT O5 1 C21 CONECT O6 2 C17 C22 CONECT O7 2 C16 C23 CONECT O8 2 C18 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 N1 CONECT H32 1 O1 CONECT H33 1 O2 END HET G0T 72 HETNAM G0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl HETNAM 2 G0T )methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3 HETNAM 3 G0T -dihydro-1,4-benzodioxine-5-carboxylic acid FORMUL G0T C30 H32 N2 O8 RESIDUE G11 49 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 C9 CONECT C5 3 C2 C11 H5 CONECT N6 2 C2 C10 CONECT C7 3 C3 C12 C13 CONECT C8 3 C4 C13 H8 CONECT C9 4 C4 H9 H9A H9B CONECT C10 3 N6 C14 H10 CONECT C11 3 C5 C14 H11 CONECT C12 3 C7 N15 O16 CONECT C13 3 C7 C8 H13 CONECT C14 3 C10 C11 C17 CONECT N15 3 C12 C18 HN15 CONECT O16 1 C12 CONECT C17 3 C14 N19 O20 CONECT C18 4 N15 C21 C22 H18 CONECT N19 3 C17 C23 HN19 CONECT O20 1 C17 CONECT C21 4 C18 C22 H21 H21A CONECT C22 4 C18 C21 H22 H22A CONECT C23 4 N19 C24 H23 H23A CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C24 C25 H26 H26A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET G11 49 HETNAM G11 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopro HETNAM 2 G11 pylmethyl)pyridine-3-carboxamide FORMUL G11 C21 H23 N3 O2 RESIDUE G12 21 CONECT BR2 1 C9 CONECT C9 3 BR2 C8 C10 CONECT C8 3 C9 O15 O7 CONECT O15 1 C8 CONECT O7 2 C8 C6 CONECT C10 3 C9 C13 C5 CONECT C13 4 C10 H131 H132 H133 CONECT C5 3 C10 C6 C1 CONECT C6 3 O7 C5 C4 CONECT C4 3 C6 BR1 C3 CONECT BR1 1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 O11 CONECT O11 2 C3 HO11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO11 1 O11 END HET G12 21 HETSYN G12 3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE HETNAM G12 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE FORMUL G12 C10 H6 Br2 O3 RESIDUE G13 73 CONECT O25 1 C24 CONECT C24 3 O25 C26 N23 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C32 C31 CONECT C32 3 C30 C33 H32 CONECT C31 3 C26 C30 C35 CONECT C35 3 C31 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C32 C34 H33 CONECT N23 3 C24 C20 HN23 CONECT C20 4 N23 C16 C21 H20 CONECT C16 4 C20 C17 N15 H16 CONECT C17 4 C16 C22 C18 H17 CONECT C22 4 C17 C21 H22 H22A CONECT C21 4 C20 C22 H21 H21A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N15 H19 H19A CONECT N15 3 C16 C19 C13 CONECT C13 3 N15 O14 C8 CONECT O14 1 C13 CONECT C8 4 C13 C9 N7 H8 CONECT C9 4 C8 C12 C11 C10 CONECT C12 4 C9 H12 H12A H12B CONECT C11 4 C9 H11 H11A H11B CONECT C10 4 C9 H10 H10A H10B CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C4 N2 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT HN23 1 N23 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET G13 73 HETNAM G13 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o HETNAM 2 G13 ctahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxam HETNAM 3 G13 ide FORMUL G13 C28 H38 N4 O3 RESIDUE G14 22 CONECT O14 2 C12 HO14 CONECT C12 3 O14 O13 C10 CONECT O13 1 C12 CONECT C10 3 C12 C9 N11 CONECT C9 3 C10 N8 H9 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 N11 C6 CONECT N11 2 C10 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT HO14 1 O14 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET G14 22 HETNAM G14 2-phenyl-1H-imidazole-4-carboxylic acid FORMUL G14 C10 H8 N2 O2 RESIDUE G15 52 CONECT O26 1 C23 CONECT C23 3 O26 N25 C22 CONECT N25 3 C23 C27 C28 CONECT C27 4 N25 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N25 C30 H281 H282 CONECT C22 4 C23 C24 N19 H22 CONECT C24 4 C22 H241 H242 H243 CONECT N19 3 C22 C21 C17 CONECT C21 4 N19 C18 H211 H212 CONECT C18 4 C21 C16 H181 H182 CONECT C17 3 N19 O20 C16 CONECT O20 1 C17 CONECT C16 4 C18 C17 N13 H16 CONECT N13 3 C16 S11 H13 CONECT S11 4 N13 O14 O15 C7 CONECT O14 1 S11 CONECT O15 1 S11 CONECT C7 3 S11 N2 N1 CONECT N2 2 C7 N3 CONECT N3 3 N2 C1 H3 CONECT N1 2 C7 C1 CONECT C1 3 N3 N1 C2 CONECT C2 3 C1 C5 S6 CONECT C5 3 C2 C9 H5 CONECT C9 3 C5 C10 H9 CONECT C10 3 C9 S6 CL CONECT S6 2 C2 C10 CONECT CL 1 C10 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 C16 CONECT H13 1 N13 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 END HET G15 52 HETNAM G15 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 G15 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TR HETNAM 3 G15 IAZOLE-3-SULFONAMIDE FORMUL G15 C17 H21 Cl1 N6 O5 S2 RESIDUE G16 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P' 4 O1 O1X O2X O3X CONECT O1X 2 P' HO1' CONECT O2X 1 P' CONECT O3X 1 P' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HO1' 1 O1X END HET G16 33 HETNAM G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE FORMUL G16 C6 H13 O12 P2 1- RESIDUE G17 55 CONECT FBF 1 CBE CONECT CBE 4 FBF FBG FBH CAW CONECT FBG 1 CBE CONECT FBH 1 CBE CONECT CAW 3 CBE CAV CAX CONECT CAV 3 CAW CAU H1 CONECT CAX 3 CAW CAY H2 CONECT CAY 3 CAX CAZ H3 CONECT CAZ 3 CAY CAU H4 CONECT CAU 3 CAV CAZ CAT CONECT CAT 3 CAU OBA NAS CONECT OBA 1 CAT CONECT NAS 3 CAT CAP H5 CONECT CAP 3 NAS CAQ CAO CONECT CAQ 3 CAP CAL H6 CONECT CAO 3 CAP CAN H7 CONECT CAN 3 CAO CAM H8 CONECT CAM 3 CAN CAR CAL CONECT CAR 4 CAM H9 H10 H11 CONECT CAL 3 CAQ CAM CAI CONECT CAI 3 CAL CAH CAJ CONECT CAH 3 CAI C5 H12 CONECT CAJ 3 CAI CAK H13 CONECT CAK 3 CAJ C4 H14 CONECT C4 3 CAK N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 CAH C4 C6 CONECT C6 3 C5 N1 H15 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAG CONECT NAG 3 C2 CBD H16 CONECT CBD 4 NAG CBC CBB H17 CONECT CBC 4 CBD CBB H18 H19 CONECT CBB 4 CBD CBC H20 H21 CONECT H1 1 CAV CONECT H2 1 CAX CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 NAS CONECT H6 1 CAQ CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 CAR CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 C6 CONECT H16 1 NAG CONECT H17 1 CBD CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBB CONECT H21 1 CBB END HET G17 55 HETNAM G17 N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphen HETNAM 2 G17 yl}-3-(trifluoromethyl)benzamide FORMUL G17 C26 H21 F3 N4 O1 RESIDUE G18 21 CONECT CAO 3 CAN CAL CAM CONECT CAN 3 CAO CAH CAK CONECT CAH 3 CAN CAD HAH CONECT CAD 3 CAH CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAO CAF HAL CONECT CAC 3 CAG SAK HAC CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAO CAG CAJ CONECT CAJ 3 CAM NAC SAK CONECT NAC 3 CAJ CAK HAN CONECT SAK 2 CAC CAJ CONECT CAK 3 CAN NAC OAB CONECT OAB 1 CAK CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAN 1 NAC END HET G18 21 HETNAM G18 4H-thieno[2,3-c]isoquinolin-5-one FORMUL G18 C11 H7 N1 O1 S1 RESIDUE G19 70 CONECT O3 2 C21 C14 CONECT C21 3 O3 O4 N1 CONECT O4 1 C21 CONECT N1 3 C21 C22 HN1 CONECT C22 3 N1 C23 O6 CONECT C23 3 C22 N2 C24 CONECT O6 1 C22 CONECT N2 2 C23 N3 CONECT N3 2 N2 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 N3 C25 N4 CONECT N4 3 C26 HN41 HN42 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O3 C5 C13 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O5 2 C2 HO5 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO5 1 O5 END HET G19 70 HETNAM G19 (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10- HETNAM 2 G19 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLO HETNAM 3 G19 PENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]C HETNAM 4 G19 ARBAMATE FORMUL G19 C26 H34 N4 O6 RESIDUE G1C 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H14 CONECT O1B 2 PB H15 CONECT O1G 2 PG H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H17 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG CL3B H3B CONECT CL3B 1 C3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H14 1 O1A xxCONECT H15 1 O1B xxCONECT H16 1 O1G xxCONECT H17 1 O2G END HET G1C 49 HETNAM G1C 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)p HETNAM 2 G1C hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine FORMUL G1C C11 H17 Cl1 N5 O12 P3 RESIDUE G1G 85 CONECT O36 1 C36 CONECT C36 3 O36 N31 C35 CONECT N31 3 C36 C32 HN31 CONECT C32 3 N31 N32 N33 CONECT N32 3 C32 H321 H322 CONECT N33 2 C32 C34 CONECT C35 3 C36 C34 N37 CONECT C34 3 N33 C35 N39 CONECT N37 2 C35 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C34 C38 C41 CONECT C41 4 N39 O44 C42 H41 CONECT O44 2 C41 C44 CONECT C42 4 C41 O42 C43 H42 CONECT C46 4 O42 H461 H462 H463 CONECT O42 2 C42 C46 CONECT C43 4 C42 O43 C44 H43 CONECT O43 2 C43 HO43 CONECT C44 4 O44 C43 C45 H44 CONECT C45 4 C44 O45 H451 H452 CONECT O45 2 C45 PA CONECT PA 4 O45 O1A O2A O1B CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O1B 2 PA PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT O3A 2 PB PG CONECT PG 4 O3A O1G O2G O25 CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O25 2 PG C25 CONECT C25 4 O25 C24 H251 H252 CONECT C24 4 C25 C23 O24 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT O24 2 C24 C21 CONECT C21 4 C22 O24 N19 H21 CONECT N19 3 C21 C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N12 N11 CONECT N12 3 C12 H121 H122 CONECT N11 3 C12 C16 HN11 CONECT C18 3 N19 N17 H18 CONECT N17 3 C18 C37 C15 CONECT C37 4 N17 H371 H372 H373 CONECT C15 3 C14 N17 C16 CONECT C16 3 N11 C15 O16 CONECT O16 1 C16 CONECT HN31 1 N31 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 xxCONECT HO2A 1 O2A xxCONECT HO3B 1 O3B xxCONECT HO1G 1 O1G CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET G1G 85 HETNAM G1G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUA HETNAM 2 G1G NOSINE FORMUL G1G C22 H32 N10 O18 P3 1+ RESIDUE G1L 31 CONECT F23 1 C20 CONECT C20 4 F23 F21 F22 C3 CONECT F21 1 C20 CONECT F22 1 C20 CONECT C3 3 C20 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT N11 3 C6 C12 HN11 CONECT C12 3 N11 O18 C13 CONECT O18 1 C12 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 CL17 H161 H162 CONECT CL17 1 C16 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET G1L 31 HETNAM G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROP HETNAM 2 G1L ANAMIDE FORMUL G1L C12 H13 Cl1 F3 N1 O1 RESIDUE G1M 52 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H17 CONECT O1B 2 PB H18 CONECT O1G 2 PG H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H20 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG C3B2 H3B CONECT C3B2 4 C3B HC3B HC3A HC3C CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HC3B 1C3B2 CONECT HC3A 1C3B2 CONECT HC3C 1C3B2 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H17 1 O1A xxCONECT H18 1 O1B xxCONECT H19 1 O1G xxCONECT H20 1 O2G END HET G1M 52 HETNAM G1M 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphon HETNAM 2 G1M oethyl]phosphoryl}oxy)phosphoryl]guanosine FORMUL G1M C12 H20 N5 O12 P3 RESIDUE G1P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET G1P 29 HETNAM G1P ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL G1P C6 H13 O9 P1 RESIDUE G1R 60 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O5X CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X O1X C2X H1X CONECT O1X 2 C1X HO1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 C4X C2X O3X H3X CONECT O3X 2 C3X HO3X CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT HO1X 1 O1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT HO3X 1 O3X END HET G1R 60 HETSYN G1R GUANOSINE DIPHOSPHORIBOSE HETNAM G1R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9- HETNAM 2 G1R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R HETNAM 3 G1R ,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDR HETNAM 4 G1R OGEN DIPHOSPHATE FORMUL G1R C15 H23 N5 O15 P2 RESIDUE G1W 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 3 C5 O8 C16 CONECT O8 1 C7 CONECT N9 3 C4 C10 C26 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 H8 CONECT C16 3 C7 C17 C26 CONECT C17 4 C16 C18 H9 H10 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 S24 CONECT C22 3 C21 C23 H13 CONECT C23 3 C18 C22 H14 CONECT S24 4 C21 C28 O34 O35 CONECT F25 1 C2 CONECT C26 3 N9 C16 C27 CONECT C27 3 C26 O31 O32 CONECT C28 4 S24 C29 H15 H16 CONECT C29 4 C28 O30 H17 H18 CONECT O30 2 C29 H19 CONECT O31 1 C27 CONECT O32 2 C27 C33 CONECT C33 4 O32 H20 H21 H22 CONECT O34 1 S24 CONECT O35 1 S24 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 O30 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C33 END HET G1W 57 HETNAM G1W methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}- HETNAM 2 G1W 4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate FORMUL G1W C26 H22 F1 N1 O6 S1 RESIDUE G20 47 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 H811 H812 H813 CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET G20 47 HETNAM G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DI HETNAM 2 G20 HYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL G20 C14 H23 N5 O5 RESIDUE G21 57 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 CG H821 H822 CONECT CG 3 C82 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 HNE1 HNE2 CONECT HO1 1 O1B CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE1 1 NE CONECT HNE2 1 NE END HET G21 57 HETNAM G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-D HETNAM 2 G21 IHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL G21 C20 H29 N3 O5 RESIDUE G23 58 CONECT C1 4 C7 C8 N1 H1 CONECT C2 4 C3 N1 S1 H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 N3 O1 CONECT C5 4 C8 H51 H52 H53 CONECT C6 4 C8 H61 H62 H63 CONECT C7 3 C1 O3 O4 CONECT C8 4 C1 C5 C6 S1 CONECT C9 4 C22 N3 H91 H92 CONECT C10 3 C11 N2 O2 CONECT C11 4 C10 C13 H111 H112 CONECT C12 3 C13 C17 H12 CONECT C13 3 C11 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C19 C23 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C9 C21 C23 CONECT C23 3 C18 C22 H23 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C3 C10 HN2 CONECT N3 3 C4 C9 HN3 CONECT O1 1 C4 CONECT O2 1 C10 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT S1 2 C2 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 END HET G23 58 HETSYN G23 GR123976 HETNAM G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5 HETNAM 2 G23 -DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL G23 C23 H27 N3 O4 S1 RESIDUE G24 52 CONECT CAF 3 CAB CAG HAF CONECT CAB 3 CAF CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAH 3 CAD CAG HAH CONECT CAG 3 CAF CAH CAQ CONECT CAQ 4 CAG CAP HAQ1 HAQ2 CONECT CAP 3 CAQ CAO CBA CONECT CAO 3 CAP CAN HAO CONECT CBA 3 CAP OBC CAZ CONECT OBC 2 CBA HBC CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAN HAY CONECT CAN 3 CAO CAY CAM CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 3 CAM CAX CAK CONECT CAX 3 CAL CBB CAW CONECT CBB 4 CAX HBB1 HBB2 HBB3 CONECT CAW 3 CAX CAV HAW CONECT CAK 3 CAL CAE CAJ CONECT CAE 4 CAK HAE1 HAE2 HAE3 CONECT CAJ 3 CAK CAV HAJ CONECT CAV 3 CAW CAJ OAU CONECT OAU 2 CAV CAT CONECT CAT 4 OAU CAS HAT1 HAT2 CONECT CAS 3 CAT OAR OAI CONECT OAR 2 CAS HAR CONECT OAI 1 CAS CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HBC 1 OBC CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAW 1 CAW CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAJ 1 CAJ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR 1 OAR END HET G24 52 HETSYN G24 GC-24 HETNAM G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETI HETNAM 2 G24 C ACID FORMUL G24 C24 H24 O4 RESIDUE G25 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G25 38 HETNAM G25 GUANOSINE-5'-MONOPHOSPHATE FORMUL G25 C10 H14 N5 O8 P1 RESIDUE G26 79 CONECT C 4 C1 C5 C6 S CONECT C1 4 C C7 N H1 CONECT C2 4 C3 N S H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 N3 O1 CONECT C5 4 C H51 H52 H53 CONECT C6 4 C H61 H62 H63 CONECT C7 3 C1 N1 O CONECT C8 4 C10 C19 N1 H8 CONECT C9 4 C30 N3 H91 H92 CONECT C10 4 C8 O4 H101 H102 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C14 H121 H122 CONECT C13 3 C14 C18 H13 CONECT C14 3 C12 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C8 C23 H191 H192 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C27 C31 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C9 C29 C31 CONECT C31 3 C26 C30 H31 CONECT N 3 C1 C2 HN CONECT N1 3 C7 C8 HN1 CONECT N2 3 C3 C11 HN2 CONECT N3 3 C4 C9 HN3 CONECT O 1 C7 CONECT O1 1 C4 CONECT O2 1 C11 CONECT O4 2 C10 HO4 CONECT S 2 C C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 END HET G26 79 HETSYN G26 GR126045 HETNAM G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH HETNAM 2 G26 YL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHEN HETNAM 3 G26 YLETHYL)AMIDE FORMUL G26 C32 H38 N4 O4 S1 RESIDUE G27 42 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C10 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N1 H81 H82 CONECT N1 3 C8 C7 C2 CONECT C7 4 N1 C5 H71 H72 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C7 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET G27 42 HETNAM G27 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDI HETNAM 2 G27 NE-3,4-DIOL FORMUL G27 C15 H23 N1 O3 RESIDUE G28 44 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1 CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 H821 H822 H823 CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 H911 H912 H913 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1A CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET G28 44 HETNAM G28 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H- HETNAM 2 G28 PYRAN-2-CARBOXYLIC ACID FORMUL G28 C13 H23 N3 O5 RESIDUE G29 54 CONECT O1 1 C3 CONECT C3 3 O1 C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C10 H2 CONECT C10 4 C1 C19 C9 C5 CONECT C19 4 C10 H3 H4 H5 CONECT C9 4 C10 C11 C8 H6 CONECT C11 4 C9 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C4 3 C3 C5 H11 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 O C7 H12 CONECT O 2 C6 C23 CONECT C23 4 O C24 H13 H14 CONECT C24 2 C23 C25 CONECT C25 2 C24 C26 CONECT C26 4 C25 H15 H16 H17 CONECT C7 4 C6 C8 H18 H19 CONECT C8 4 C9 C7 C14 H20 CONECT C14 4 C8 C13 C15 H21 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H22 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 3 C13 C16 O2 CONECT O2 1 C17 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C4 CONECT H12 1 C6 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C14 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 END HET G29 54 HETNAM G29 (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene- HETNAM 2 G29 3,17-dione FORMUL G29 C23 H28 O3 RESIDUE G2A 73 CONECT C01 3 O01 C02 O03 CONECT O01 1 C01 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT O03 2 C01 CBA CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C23 4 CBA O27 H231 H232 CONECT CAS 4 CBA O26 HAS1 HAS2 CONECT CBA 4 O03 C23 CAS HBA CONECT O27 2 C23 H27 CONECT O26 2 CAS H26 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT HBA 1 CBA CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 O27 CONECT H26 1 O26 CONECT HAS1 1 CAS CONECT HAS2 1 CAS END HET G2A 73 HETNAM G2A 2-hydroxy-1-(hydroxymethyl)ethyl icosanoate FORMUL G2A C23 H46 O4 RESIDUE G2C 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT CL1B 1 C3B CONECT O1G 2 PG H13 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H14 CONECT O2B 2 PB H15 CONECT CL2B 1 C3B CONECT O2G 2 PG H16 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG CL1B CL2B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H13 1 O1G xxCONECT H14 1 O2A xxCONECT H15 1 O2B xxCONECT H16 1 O2G END HET G2C 49 HETNAM G2C 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hy HETNAM 2 G2C droxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL G2C C11 H16 Cl2 N5 O12 P3 RESIDUE G2F 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET G2F 23 HETNAM G2F 2-deoxy-2-fluoro-alpha-D-glucopyranose FORMUL G2F C6 H11 F1 O5 RESIDUE G2G 82 CONECT C3 3 C7 C1 H3 CONECT C2 3 N1 C10 N7 CONECT N1 3 C2 C24 HN1 CONECT C7 3 C3 C36 H7 CONECT C8 3 C25 C30 H8 CONECT C10 3 C2 C12 H10 CONECT C25 3 C8 N4 C4 CONECT C26 3 C27 C4 H26 CONECT C27 3 C26 C28 H27 CONECT C9 4 N3 C33 H91 H92 CONECT C12 3 C10 C14 N8 CONECT C13 3 C18 C19 N7 CONECT C14 4 C12 C15 C16 C17 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C18 3 C13 C21 H18 CONECT C19 3 C13 C20 H19 CONECT C20 3 C19 C34 H20 CONECT C21 3 C18 C34 H21 CONECT C22 4 C34 H221 H222 H223 CONECT N7 3 C2 C13 N8 CONECT N8 3 C12 N7 HN8 CONECT C24 3 N1 O1 N4 CONECT O1 1 C24 CONECT N4 3 C25 C24 HN4 CONECT C4 3 C25 C26 C5 CONECT C5 3 C4 C6 C29 CONECT C6 3 C5 C30 C1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C5 C28 H29 CONECT C30 3 C8 C6 H30 CONECT C37 3 C1 N2 H37 CONECT C1 3 C3 C6 C37 CONECT C36 3 C7 N2 C23 CONECT N2 2 C37 C36 CONECT C23 4 C36 N3 H231 H232 CONECT N3 3 C9 C23 C31 CONECT C31 4 N3 C32 H311 H312 CONECT C32 4 C31 O2 H321 H322 CONECT C33 4 C9 O2 H331 H332 CONECT O2 2 C32 C33 CONECT C34 3 C20 C21 C22 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN8 1 N8 CONECT HN4 1 N4 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H37 1 C37 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET G2G 82 HETNAM G2G 5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4 HETNAM 2 G2G -YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO HETNAM 3 G2G }-1H-PYRAZOL-2-IUM FORMUL G2G C35 H39 N6 O2 1+ RESIDUE G2H 19 CONECT C1 4 C2 O11 H11A H12 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O31 H31A H32 CONECT P 4 O1P O2P O3P O4P CONECT O11 2 C1 H11 CONECT O31 2 C3 H31 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O4P 2 P H4P CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H11 1 O11 CONECT H31 1 O31 xxCONECT H3P 1 O3P xxCONECT H4P 1 O4P END HET G2H 19 HETSYN G2H GLYCEROL-2-PHOSPHATE HETNAM G2H 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE FORMUL G2H C3 H9 O6 P1 RESIDUE G2I 65 CONECT O61 2 C61 HO61 CONECT C61 4 O61 C51 H61 H61A CONECT C51 4 C61 C71 C41 H51 CONECT C71 4 C51 N11 H71 H71A CONECT N11 3 C71 C21 HN11 CONECT C21 4 N11 C31 H21 H21A CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 C12 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT O52 2 C12 C52 CONECT C52 4 O52 C62 C42 H52 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C42 4 C32 C52 O42 H42 CONECT O42 2 C42 C13 CONECT C13 4 O42 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT O53 2 C13 C53 CONECT C53 4 C43 O53 C63 H53 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT HO61 1 O61 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H51 1 C51 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT HN11 1 N11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H42 1 C42 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 END HET G2I 65 HETSYN G2I Cellotriose-like isofagomine, Cellobiosyl isofagomine HETNAM G2I (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4- HETNAM 2 G2I O-beta-D-glucopyranosyl-beta-D-glucopyranoside FORMUL G2I C18 H33 N1 O13 RESIDUE G2L 48 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET G2L 48 HETNAM G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G2L C13 H20 N5 O9 P1 RESIDUE G2M 55 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H19 CONECT O1G 2 PG H20 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H21 CONECT O2B 1 PB CONECT O2G 2 PG H22 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG C3B2 C3B3 CONECT C3B2 4 C3B HC3B HC3A HC3C CONECT C3B3 4 C3B HC3D HC3E HC3F CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC3B 1C3B2 CONECT HC3A 1C3B2 CONECT HC3C 1C3B2 CONECT HC3D 1C3B3 CONECT HC3E 1C3B3 CONECT HC3F 1C3B3 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H19 1 O1B xxCONECT H20 1 O1G xxCONECT H21 1 O2A xxCONECT H22 1 O2G END HET G2M 55 HETNAM G2M 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(1-methyl-1-phos HETNAM 2 G2M phonoethyl)phosphoryl]oxy}phosphoryl]guanosine FORMUL G2M C13 H22 N5 O12 P3 RESIDUE G2N 43 CONECT CAA 4 CAK HAA HAAA H3 CONECT CAB 4 CAX HAB HABA HABB CONECT NAC 3 CAS HNAC HNAA CONECT OAD 1 CAQ CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAT HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAU CAV HAJ CONECT CAK 4 CAA OAP HAK H16 CONECT NAL 2 CAR CAW CONECT NAM 2 CAS CAU CONECT NAN 3 CAQ CAU HNAN CONECT NAO 3 CAV CAX H18 CONECT OAP 2 CAK CAQ CONECT CAQ 3 OAD NAN OAP CONECT CAR 3 NAL CAT CAX CONECT CAS 3 NAC NAM CAW CONECT CAT 3 CAH CAI CAR CONECT CAU 3 CAJ NAM NAN CONECT CAV 3 CAJ NAO CAW CONECT CAW 3 NAL CAS CAV CONECT CAX 4 CAB NAO CAR H19 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT H3 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT H16 1 CAK CONECT HNAN 1 NAN CONECT H18 1 NAO CONECT H19 1 CAX END HET G2N 43 HETNAM G2N ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido HETNAM 2 G2N [3,4-b]pyrazin-7-yl]carbamate FORMUL G2N C17 H19 N5 O2 RESIDUE G2P 50 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1 CONECT O2G 1 PG CONECT O3G 2 PG HO2 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B C3A CONECT O1B 2 PB HO4 CONECT O2B 1 PB CONECT C3A 4 PB PA H3A1 H3A2 CONECT PA 4 C3A O1A O2A O5' CONECT O1A 2 PA HO3 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 xxCONECT HO1 1 O1G xxCONECT HO2 1 O3G xxCONECT HO3 1 O1A xxCONECT HO4 1 O1B END HET G2P 50 HETNAM G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL G2P C11 H18 N5 O13 P3 RESIDUE G2Q 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5X CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C1X 4 C2X O4X H1X H1XA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HO3X CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 PB C5X CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1X 1 C1X CONECT H1XA 1 C1X CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT H4' 1 C4' CONECT H4X 1 C4X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5X 1 C5X CONECT H5XA 1 C5X END HET G2Q 59 HETNAM G2Q GUANOSINE DIPHOSPHATE RIBOSE FORMUL G2Q C15 H23 N5 O14 P2 RESIDUE G2R 59 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O5X CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X C2X H1X1 H1X2 CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 C4X C2X O3X H3X CONECT O3X 2 C3X HO3X CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT HO3X 1 O3X END HET G2R 59 HETSYN G2R GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE HETNAM G2R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9- HETNAM 2 G2R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S HETNAM 3 G2R )-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN D HETNAM 4 G2R IPHOSPHATE FORMUL G2R C15 H23 N5 O14 P2 RESIDUE G2S 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2'2 1 C2' END HET G2S 37 HETNAM G2S GUANOSINE-5'-DITHIOPHOSPHORATE FORMUL G2S C10 H14 N5 O5 P1 S2 RESIDUE G30 26 CONECT F11 1 C11 CONECT C11 3 F11 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F14 C9 CONECT F14 1 C14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 N5 CONECT N5 3 C9 C4 HN5 CONECT C4 3 N5 O15 C3 CONECT O15 1 C4 CONECT C3 4 C4 C1 C2 H3 CONECT C1 4 C3 C2 C6 H1 CONECT C2 4 C3 C1 H2 H2A CONECT C6 3 C1 O8 O7 CONECT O8 2 C6 HO8 CONECT O7 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT HN5 1 N5 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO8 1 O8 END HET G30 26 HETNAM G30 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropaneca HETNAM 2 G30 rboxylic acid FORMUL G30 C11 H9 F2 N1 O3 RESIDUE G31 39 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' C3M H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3M 4 C3' H3M1 H3M2 H3M3 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M END HET G31 39 HETNAM G31 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G31 C11 H16 N5 O6 P1 RESIDUE G32 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 C6M CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6M 4 O6 H6M1 H6M2 H6M3 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET G32 40 HETNAM G32 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G32 C11 H16 N5 O7 P1 RESIDUE G33 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 C8M CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C8M 4 C8 H8M1 H8M2 H8M3 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M END HET G33 40 HETNAM G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE FORMUL G33 C11 H16 N5 O7 P1 RESIDUE G34 83 CONECT C8 4 C7 C9 H81 H82 CONECT C5 4 C6 C4 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT N1 3 C25 C28 C30 CONECT C2 4 C1 C3 H21 H22 CONECT C4 4 C5 C3 C9 H4 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C3 3 C2 C4 O1 CONECT C7 4 C8 C6 H71 H72 CONECT C9 4 C8 C4 C1 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 C29 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N1 C24 C26 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N1 C27 C29 H28 CONECT C29 4 C23 C28 H291 H292 CONECT C30 4 N1 H301 H302 H303 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET G34 83 HETNAM G34 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME HETNAM 2 G34 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN HETNAM 3 G34 NULEN-8-YL {[(3-EXO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3- HETNAM 4 G34 YL]THIO}ACETATE FORMUL G34 C30 H47 N1 O4 S1 RESIDUE G35 39 CONECT P 4 O5' OP3 OP2 OP1 CONECT C2 3 N3 N11 N12 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 N9 H4 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N11 3 C2 HN11 HN1A CONECT N12 2 C2 HN12 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT OP1 1 P END HET G35 39 HETNAM G35 (5R)-5-carbamimidamido-1-(2-deoxy-5-O-phosphono-beta-D- HETNAM 2 G35 erythro-pentofuranosyl)imidazolidine-2,4-dione FORMUL G35 C9 H16 N5 O8 P1 RESIDUE G36 43 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT CM2 4 C1M HM21 HM22 HM23 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 C1M CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT C1M 4 CM2 O6 H1M1 H1M2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1M1 1 C1M CONECT H1M2 1 C1M END HET G36 43 HETNAM G36 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL G36 C12 H18 N5 O7 P1 RESIDUE G37 102 CONECT C1 4 C20 C42 H11 H12 CONECT C2 4 C20 C41 N1 H2 CONECT C3 3 C4 N1 O1 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C9 N2 S1 H5 CONECT C6 4 C4 C7 C8 S1 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C5 C18 N3 H9 CONECT C10 3 C11 N3 O2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C9 N4 O3 CONECT C19 4 C23 N4 H191 H192 CONECT C20 4 C1 C2 O4 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N5 CONECT C30 3 C29 C31 N6 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C33 3 C34 N5 N6 CONECT C34 4 C33 N7 H341 H342 CONECT C35 3 C36 C40 H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 C2 C36 H411 H412 CONECT C42 3 C1 N7 O5 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C4 C5 HN2 CONECT N3 3 C9 C10 HN3 CONECT N4 3 C18 C19 HN4 CONECT N5 3 C29 C33 HN5 CONECT N6 2 C30 C33 CONECT N7 3 C34 C42 HN7 CONECT O1 1 C3 CONECT O2 1 C10 CONECT O3 1 C18 CONECT O4 2 C20 HO4 CONECT O5 1 C42 CONECT S1 2 C5 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HO4 1 O4 END HET G37 102 HETSYN G37 GR137615 HETNAM G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH HETNAM 2 G37 YL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2 HETNAM 3 G37 -YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE FORMUL G37 C42 H47 N7 O5 S1 RESIDUE G38 38 CONECT PA 4 O1A O2A O3P O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3P 2 PA H3P CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' N H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3' HN1 HN2 xxCONECT H2A 1 O2A xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN3 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HN1 1 N CONECT HN2 1 N END HET G38 38 HETNAM G38 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G38 C10 H15 N6 O6 P1 RESIDUE G39 44 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 C7 O7 H6 CONECT C7 3 C2 C6 H7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 C81 H8 CONECT C9 4 C8 C91 H91 H92 CONECT C81 4 C8 C82 H811 H812 CONECT C82 4 C81 H821 H822 H823 CONECT C91 4 C9 H911 H912 H913 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1B CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET G39 44 HETSYN G39 Oseltamivir carboxylate HETNAM G39 (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cy HETNAM 2 G39 clohex-1-ene-1-carboxylic acid FORMUL G39 C14 H24 N2 O4 RESIDUE G3A 77 CONECT O36 1 C36 CONECT C36 3 O36 N31 C35 CONECT N31 3 C36 C32 HN31 CONECT C32 3 N31 N32 N33 CONECT N32 3 C32 H321 H322 CONECT N33 2 C32 C34 CONECT C35 3 C36 C34 N37 CONECT C34 3 N33 C35 N39 CONECT N37 2 C35 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C34 C38 C41 CONECT C41 4 N39 O44 C42 H41 CONECT O44 2 C41 C44 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C42 HO42 CONECT C43 4 C42 O43 C44 H43 CONECT O43 2 C43 HO43 CONECT C44 4 O44 C43 C45 H44 CONECT C45 4 C44 O45 H451 H452 CONECT O45 2 C45 PA CONECT PA 4 O45 O1A O2A O1 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O1 2 PA PB CONECT PB 4 O1 O2B O3B O3A CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O3A 2 PB PG CONECT PG 4 O3A O1G O2G O25 CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O25 2 PG C25 CONECT C25 4 O25 C24 H251 H252 CONECT C24 4 C25 C23 O24 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT O24 2 C24 C21 CONECT C21 4 C22 O24 N19 H21 CONECT N19 3 C21 C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 C14 N17 C16 CONECT C16 3 N11 C15 N16 CONECT N16 3 C16 H161 H162 CONECT HN31 1 N31 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H161 1 N16 CONECT H162 1 N16 END HET G3A 77 HETNAM G3A GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE FORMUL G3A C20 H27 N10 O17 P3 RESIDUE G3B 38 CONECT O21 1 S24 CONECT S24 3 O21 C18 C14 CONECT C18 4 S24 H18 H18A H18B CONECT C14 3 S24 C5 C6 CONECT C5 3 C14 C2 H5 CONECT C6 3 C14 C3 H6 CONECT C3 3 C6 C10 H3 CONECT C10 3 C3 C2 C12 CONECT C2 3 C5 C10 H2 CONECT C12 3 C10 C9 C8 CONECT C9 3 C12 C13 C7 CONECT C13 3 C9 O22 C4 CONECT O22 2 C13 C8 CONECT C8 3 C12 O22 H8 CONECT C4 3 C13 C1 H4 CONECT C7 3 C9 C11 H7 CONECT C11 3 C7 C1 C15 CONECT C1 3 C4 C11 H1 CONECT C15 3 C11 O23 N19 CONECT O23 2 C15 C16 CONECT C16 3 O23 C17 N20 CONECT C17 4 C16 H17 H17A H17B CONECT N20 2 C16 N19 CONECT N19 2 C15 N20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET G3B 38 HETNAM G3B 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofur HETNAM 2 G3B an-5-yl)-1,3,4-oxadiazole FORMUL G3B C18 H14 N2 O3 S1 RESIDUE G3D 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O3A O1A O2A O5' CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O4P O5P O6P CONECT O4P 2 P1 HO4P CONECT O5P 2 P1 HO5P CONECT O6P 1 P1 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 xxCONECT HO4P 1 O4P xxCONECT HO5P 1 O5P END HET G3D 48 HETNAM G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE FORMUL G3D C10 H16 N5 O14 P3 RESIDUE G3E 19 CONECT C4 3 C8 C1 H4 CONECT C7 3 C9 C3 O11 CONECT C6 3 C2 C10 H6 CONECT C9 3 C7 N5 O12 CONECT C8 3 C4 C10 H8 CONECT N5 3 C9 C2 HN5 CONECT C1 3 C4 C2 C3 CONECT C2 3 C6 N5 C1 CONECT C3 3 C7 C1 H3 CONECT C10 3 C6 C8 H10 CONECT O11 2 C7 HO11 CONECT O12 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN5 1 N5 CONECT H3 1 C3 CONECT H10 1 C10 CONECT HO11 1 O11 END HET G3E 19 HETNAM G3E 3-hydroxyquinolin-2(1H)-one FORMUL G3E C9 H7 N1 O2 RESIDUE G3F 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET G3F 23 HETNAM G3F 3-deoxy-3-fluoro-beta-D-glucopyranose FORMUL G3F C6 H11 F1 O5 RESIDUE G3G 74 CONECT C2 3 C6 C18 H2 CONECT C6 3 C2 C5 N43 CONECT C5 3 C6 C20 H5 CONECT C20 3 C5 C27 H20 CONECT C27 3 C20 C18 S9 CONECT C18 3 C2 C27 H18 CONECT S9 4 C27 O40 O11 N32 CONECT O40 1 S9 CONECT O11 1 S9 CONECT N32 3 S9 C33 C24 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C38 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C38 C37 H39 CONECT C37 3 C39 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT C24 4 N32 C25 C23 H24 CONECT C25 4 C24 N22 H251 H252 CONECT N22 3 C25 C21 HN22 CONECT C21 4 N22 C23 H211 H212 CONECT C23 4 C24 C21 N28 H23 CONECT N28 3 C23 C7 S8 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C14 C13 CONECT C14 3 C12 C30 H14 CONECT C30 3 C14 C31 H30 CONECT C31 3 C30 C29 H31 CONECT C29 3 C31 C13 H29 CONECT C13 3 C12 C29 H13 CONECT S8 4 N28 C26 O41 O10 CONECT C26 3 S8 C17 C19 CONECT C17 3 C26 C1 H17 CONECT C1 3 C17 C4 H1 CONECT C4 3 C1 C3 N42 CONECT C3 3 C4 C19 H3 CONECT C19 3 C26 C3 H19 CONECT O41 1 S8 CONECT O10 1 S8 CONECT N42 3 C4 H421 H422 CONECT N43 3 C6 H431 H432 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN22 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H421 1 N42 CONECT H422 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 END HET G3G 74 HETNAM G3G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBE HETNAM 2 G3G NZENESULFONAMIDE) FORMUL G3G C30 H33 N5 O4 S2 RESIDUE G3H 17 CONECT O1 1 C1 CONECT C1 3 O1 C2 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET G3H 17 HETNAM G3H GLYCERALDEHYDE-3-PHOSPHATE FORMUL G3H C3 H7 O6 P1 RESIDUE G3I 86 CONECT O24 2 C24 HO24 CONECT C24 4 O24 C34 C14 H24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 C64 O54 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 O43 H14 CONECT O43 2 C14 C43 CONECT C43 4 O43 C53 C33 H43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C53 C13 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C13 4 O53 C23 O42 H13 CONECT O42 2 C13 C42 CONECT C42 4 O42 C52 C32 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C12 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 O52 C22 O41 H12 CONECT O41 2 C12 C41 CONECT C41 4 O41 C31 C51 H41 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 HO31 CONECT C21 4 C31 N11 H21 H21A CONECT N11 3 C21 C71 HN11 CONECT C71 4 N11 C51 H71 H71A CONECT C51 4 C41 C71 C61 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT HO24 1 O24 CONECT H24 1 C24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H14 1 C14 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H13 1 C13 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H41 1 C41 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN11 1 N11 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 END HET G3I 86 HETSYN G3I Cellotetraose-like isofagomine, Cellotriosyl isofagomin HETSYN 2 G3I e HETNAM G3I (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl be HETNAM 2 G3I ta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4) HETNAM 3 G3I -beta-D-glucopyranoside FORMUL G3I C24 H43 N1 O18 RESIDUE G3P 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O4P 2 P HOP4 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT P 4 O1P O4P O2P O3P CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET G3P 19 HETNAM G3P SN-GLYCEROL-3-PHOSPHATE FORMUL G3P C3 H9 O6 P1 RESIDUE G3X 63 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H4 H4A CONECT O5 2 C13 C41 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H9 H9A CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C42 H12 H12A CONECT C13 3 O5 C6 C14 CONECT C14 3 C13 C15 C42 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H16 H16A H16B CONECT O17 2 C6 C16 CONECT O18 2 C3 HO18 CONECT C19 4 N10 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 N22 C26 H27 H27A CONECT C41 4 C4 O5 C42 H41 CONECT C42 4 C1 C12 C14 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H41 1 C41 END HET G3X 63 HETSYN G3X (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3- HETSYN 2 G3X (1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzaz HETSYN 3 G3X epin-6-ol HETNAM G3X (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6, HETNAM 2 G3X 9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benz HETNAM 3 G3X azepin-6-ol FORMUL G3X C24 H34 N2 O3 RESIDUE G40 103 CONECT C1 4 C2 C15 O22 C23 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C11 H5 CONECT C6 4 C5 C7 C8 C13 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 H81C H82C H83C CONECT C9 4 N10 H91C H92C H93C CONECT N10 3 C9 C11 H10 CONECT C11 3 C5 N10 O12 CONECT O12 1 C11 CONECT C13 4 C6 H131 H132 H133 CONECT C15 4 C1 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C1 H22 CONECT C23 4 C1 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 N43 CONECT C27 4 N26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C56 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C35 4 C41 C45 C46 C47 CONECT C36 4 O37 H361 H362 H363 CONECT O37 2 C36 C38 CONECT C38 3 O37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H40 CONECT C41 4 C35 N40 C42 H41 CONECT C42 3 C41 N43 O44 CONECT N43 3 N26 C42 H43 CONECT O44 1 C42 CONECT C45 4 C35 H451 H452 H453 CONECT C46 4 C35 H461 H462 H463 CONECT C47 4 C35 H471 H472 H473 CONECT S54 2 C55 C58 CONECT C55 3 S54 C56 H55 CONECT C56 3 C31 C55 C57 CONECT C57 3 C56 C58 H57 CONECT C58 3 S54 C57 H58 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H10 1 N10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H43 1 N43 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H41 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H40 1 N40 CONECT H55 1 C55 CONECT H58 1 C58 CONECT H57 1 C57 END HET G40 103 HETNAM G40 METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY HETNAM 2 G40 LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY HETNAM 3 G40 LMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZ HETNAM 4 G40 INYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE FORMUL G40 C38 H53 N5 O6 S1 RESIDUE G42 38 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET G42 38 HETNAM G42 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G42 C10 H14 N5 O8 P1 RESIDUE G44 46 CONECT C1 4 C2 H11A H12A H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C26 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C26 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 N24 N25 CONECT N24 3 C23 H241 H242 CONECT N25 2 C23 HN25 CONECT C26 3 C10 C14 H26 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HN25 1 N25 CONECT H26 1 C26 END HET G44 46 HETNAM G44 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZE HETNAM 2 G44 NECARBOXIMIDAMIDE FORMUL G44 C21 H20 N4 O1 RESIDUE G46 38 CONECT P 4 O1P S2P O3P O5' CONECT O1P 2 P H1P CONECT S2P 2 P HS CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT O2' 2 C2' HB CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT H1P 1 O1P CONECT HS 1 S2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET G46 38 HETNAM G46 2'-DEOXY-GUANOSINE-5'-MONOTHIOPHOSPHATE FORMUL G46 C10 H14 N5 O7 P1 S1 RESIDUE G47 44 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C6A H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 N2 C7A H6A1 H6A2 CONECT C7A 4 C6A SG H7A1 H7A2 CONECT SG 2 C7A HS1 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HS1 1 SG END HET G47 44 HETNAM G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G47 C12 H18 N5 O7 P1 S1 RESIDUE G48 48 CONECT P 4 OP1 OP3 O5' OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O2' CB' HCA2 HCA1 CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT OP2 2 P HOP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HCA2 1 CA' CONECT HCA1 1 CA' CONECT HCB1 1 CB' CONECT HCB2 1 CB' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' xxCONECT HOP2 1 OP2 END HET G48 48 HETNAM G48 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G48 C13 H20 N5 O9 P1 RESIDUE G49 40 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 H2 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET G49 40 HETNAM G49 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G49 C11 H16 N5 O7 P1 RESIDUE G4D 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET G4D 23 HETNAM G4D 4-DEOXY-ALPHA-D-GLUCOSE FORMUL G4D C6 H12 O5 RESIDUE G4G 78 CONECT C1 3 C4 C17 H1 CONECT O2 1 C8 CONECT N2 3 C9 HN21 HN2A CONECT C2 3 C6 C18 H2 CONECT O1 1 C9 CONECT N1 3 C8 HN11 HN12 CONECT C3 3 C4 C19 H3 CONECT C4 3 C1 C3 C9 CONECT C5 3 C6 C20 H5 CONECT C6 3 C2 C5 C8 CONECT C7 4 C12 N28 H71 H72 CONECT C8 3 O2 N1 C6 CONECT S8 4 O10 C26 N28 O41 CONECT C9 3 N2 O1 C4 CONECT S9 4 O11 C27 N32 O40 CONECT O10 1 S8 CONECT O11 1 S9 CONECT C12 3 C7 C13 C14 CONECT C13 3 C12 C29 H13 CONECT C14 3 C12 C30 H14 CONECT C17 3 C1 C26 H17 CONECT C18 3 C2 C27 H18 CONECT C19 3 C3 C26 H19 CONECT C20 3 C5 C27 H20 CONECT C21 4 N22 C23 H211 H212 CONECT N22 3 C21 C25 HN22 CONECT C23 4 C21 C24 N28 H23 CONECT C24 4 C23 C25 N32 H24 CONECT C25 4 N22 C24 H251 H252 CONECT C26 3 S8 C17 C19 CONECT C27 3 S9 C18 C20 CONECT N28 3 C7 S8 C23 CONECT C29 3 C13 C31 H29 CONECT C30 3 C14 C31 H30 CONECT C31 3 C29 C30 H31 CONECT N32 3 S9 C24 C33 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C39 H37 CONECT C38 3 C34 C39 H38 CONECT C39 3 C37 C38 H39 CONECT O40 1 S9 CONECT O41 1 S8 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET G4G 78 HETNAM G4G 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULF HETNAM 2 G4G ONYL]}DIBENZAMIDE FORMUL G4G C32 H33 N5 O6 S2 RESIDUE G4M 89 CONECT OP3 2 PL HOP3 CONECT PL 4 OP3 OP1 OP2 OP4 CONECT OP1 2 PL HOP1 CONECT OP2 1 PL CONECT OP4 2 PL C5B CONECT C5B 4 OP4 C5L H5B1 H5B2 CONECT C5L 3 C5B C6L C4L CONECT C6L 3 C5L N1L H6L CONECT N1L 2 C6L C2L CONECT C2L 3 N1L C2A C3L CONECT C2A 4 C2L H2A1 H2A2 H2A3 CONECT C3L 3 C2L O3L C4L CONECT O3L 2 C3L HO3L CONECT C4L 3 C5L C3L C4A CONECT C4A 4 C4L N4A H4A1 H4A2 CONECT N4A 3 C4A C4G HN4A CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C5G C1G CONECT C3G 4 C4G O3G C2G H3G CONECT O3G 2 C3G HO3G CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN21 HN22 xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6L 1 C6L CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3L 1 O3L CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G xxCONECT HO4P 1 O4P xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET G4M 89 HETNAM G4M [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9- HETNAM 2 G4M yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S, HETNAM 3 G4M 5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosph HETNAM 4 G4M onooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrah HETNAM 5 G4M ydro-2H-pyran-2-yl dihydrogen diphosphate FORMUL G4M C24 H36 N7 O19 P3 RESIDUE G4P 53 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' PC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PC 4 O3' O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC H2C CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD H2D CONECT O3D 2 PD H3D xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 xxCONECT H2C 1 O2C xxCONECT H2D 1 O2D xxCONECT H3D 1 O3D END HET G4P 53 HETNAM G4P GUANOSINE-5',3'-TETRAPHOSPHATE FORMUL G4P C10 H17 N5 O17 P4 RESIDUE G4S 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O4 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO4 1 O9 END HET G4S 28 HETNAM G4S 4-O-sulfo-beta-D-galactopyranose FORMUL G4S C6 H12 O9 S1 RESIDUE G50 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 O2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT O1 2 C6 HA CONECT O2 1 C7 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O3 2 C13 HB CONECT O4 2 C2 H4 CONECT O5 2 C4 H5 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 O4 CONECT HA 1 O1 CONECT H5 1 O5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HB 1 O3 END HET G50 34 HETNAM G50 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1- HETNAM 2 G50 ONE FORMUL G50 C15 H14 O5 RESIDUE G52 82 CONECT C2 3 C3 C7 O39 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 O41 H29 CONECT C30 4 C29 C31 C43 H30 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT O41 2 C29 C42 CONECT C42 4 O41 C43 H42 H42A CONECT C43 4 C30 C42 H43 H43A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET G52 82 HETNAM G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]fura HETNAM 2 G52 n-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl HETNAM 3 G52 )sulfonyl](2-methylpropyl)amino}propyl]carbamate FORMUL G52 C30 H40 N2 O9 S1 RESIDUE G55 76 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C30 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 H27 H27A CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C24 C29 H30 H30A CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET G55 76 HETNAM G55 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[ HETNAM 2 G55 (4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl] HETNAM 3 G55 carbamate FORMUL G55 C27 H38 N2 O8 S1 RESIDUE G58 59 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C21 CONECT N1 3 C1 C2 C4 CONECT O1 1 S1 CONECT S1 4 O1 O2 C3 N3 CONECT CL1 1 C25 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT O2 1 S1 CONECT S2 4 O3 O4 C16 C18 CONECT C3 3 S1 N2 C4 CONECT N3 3 S1 C5 C19 CONECT O3 1 S2 CONECT C4 3 N1 C3 H4 CONECT O4 1 S2 CONECT C5 4 N3 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C15 C17 CONECT C17 3 C12 C16 H17 CONECT C18 4 S2 H18 H18A H18B CONECT C19 4 N3 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 CL1 C20 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET G58 59 HETNAM G58 N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulf HETNAM 2 G58 onyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide FORMUL G58 C25 H23 Cl1 F1 N3 O4 S2 RESIDUE G5A 44 CONECT C 3 O CA N3S CONECT N 3 CA HN HNA CONECT O 1 C CONECT S 4 O1S O2S N3S O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N HA HAA CONECT C1' 4 N9 C2' O4' H1' CONECT O1S 1 S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 1 S CONECT C3' 4 C2' O3' C4' H16 CONECT O3' 2 C3' H17 CONECT N3S 3 C S HN3S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 S C5' CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HAA 1 CA CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN3S 1 N3S CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H16 1 C3' CONECT H17 1 O3' END HET G5A 44 HETNAM G5A 5'-O-(glycylsulfamoyl)adenosine FORMUL G5A C12 H17 N7 O7 S1 RESIDUE G5K 59 CONECT C1 3 C2 H1 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 C9 CONECT C6 4 N5 C7 H4 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 C9 N10 H8 CONECT C9 4 N5 C8 H9 H10 CONECT N10 3 C8 C11 H11 CONECT C11 3 N10 N12 N33 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 4 C13 N15 H12 H13 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H15 H16 CONECT C17 4 C16 O18 H17 H18 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H19 H20 CONECT C20 4 N15 C19 H21 H22 CONECT C21 3 C13 C22 H23 CONECT C22 3 C21 N23 N33 CONECT N23 3 C22 C24 H24 CONECT C24 3 N23 N25 S32 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H25 CONECT C28 3 C27 C29 H26 CONECT C29 3 C28 N30 H27 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 S32 CONECT S32 2 C24 C31 CONECT N33 2 C11 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 N10 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N23 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 END HET G5K 59 HETNAM G5K 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5 HETNAM 2 G5K ,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin- HETNAM 3 G5K 1-yl]prop-2-en-1-one FORMUL G5K C22 H26 N8 O2 S1 RESIDUE G5P 87 CONECT PE 4 O1E O2E O3D O5F CONECT O1E 2 PE H1E CONECT O2E 1 PE CONECT PD 4 O1D O2D O3D O3G CONECT O1D 2 PD H1D CONECT O2D 1 PD CONECT O3D 2 PE PD CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PD PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' O2' C1' H10 CONECT O2' 2 C2' H11 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5F 2 PE C5F CONECT C5F 4 O5F C4F H11X H12 CONECT C4F 4 C5F O4F C3F H1 CONECT O4F 2 C4F C1F CONECT C1F 4 O4F C2F N9A H2 CONECT C2F 4 C1F O2F C3F H2' CONECT O2F 2 C2F H3 CONECT C3F 4 C4F C2F O3F H3' CONECT O3F 2 C3F H4 CONECT N9A 3 C1F C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H6 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H5 xxCONECT H1E 1 O1E xxCONECT H1D 1 O1D xxCONECT H1G 1 O1G xxCONECT H1B 1 O1B xxCONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H7 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11X 1 C5F CONECT H12 1 C5F CONECT H1 1 C4F CONECT H2 1 C1F CONECT H2' 1 C2F CONECT H3 1 O2F CONECT H3' 1 C3F CONECT H4 1 O3F CONECT H6 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H5 1 C8A END HET G5P 87 HETNAM G5P P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE FORMUL G5P C20 H29 N10 O23 P5 RESIDUE G69 50 CONECT O1 2 C3 HO1 CONECT C3 4 O1 C6 H3 H3A CONECT C6 3 C3 C7 C46 CONECT C7 3 C6 N9 H7 CONECT N9 3 C7 C10 N45 CONECT C10 4 N9 C13 H10 H10A CONECT C13 3 C10 C14 C43 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 C40 CONECT C17 4 C16 C20 H17 H17A CONECT C20 4 C17 N22 C37 H20 CONECT N22 3 C20 S24 HN22 CONECT S24 4 N22 C25 O35 O36 CONECT C25 4 S24 C27 C31 H25 CONECT C27 4 C25 H27 H27A H27B CONECT C31 4 C25 H31 H31A H31B CONECT O35 1 S24 CONECT O36 1 S24 CONECT C37 4 C20 C40 H37 H37A CONECT C40 3 C16 C37 C41 CONECT C41 3 C40 C43 H41 CONECT C43 3 C13 C41 H43 CONECT N45 2 N9 C46 CONECT C46 3 C6 N45 C47 CONECT C47 4 C46 F48 F49 F50 CONECT F48 1 C47 CONECT F49 1 C47 CONECT F50 1 C47 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 END HET G69 50 HETSYN G69 (S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyr HETSYN 2 G69 azol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-s HETSYN 3 G69 ulfonamide HETNAM G69 N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-py HETNAM 2 G69 razol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2- HETNAM 3 G69 sulfonamide FORMUL G69 C18 H22 F3 N3 O3 S1 RESIDUE G6A 47 CONECT C26 4 C25 H26 H26A H26B CONECT C23 4 C22 C19 H23 H23A CONECT C22 4 C23 C19 H22 H22A CONECT C19 4 C23 C22 N16 H19 CONECT C25 3 C26 O21 N24 CONECT O21 2 C25 C18 CONECT N24 2 C25 N20 CONECT N20 2 N24 C18 CONECT C18 3 O21 N20 C15 CONECT C15 3 C18 C12 C10 CONECT C12 3 C15 C6 H12 CONECT C6 3 C12 C2 H6 CONECT C10 3 C15 C5 H10 CONECT C5 3 C10 C11 C2 CONECT C11 4 C5 H11 H11A H11B CONECT C2 3 C6 C5 C1 CONECT C1 3 C2 C3 C4 CONECT C3 3 C1 C7 H3 CONECT C7 3 C3 C13 C14 CONECT C13 3 C7 O17 N16 CONECT O17 1 C13 CONECT N16 3 C19 C13 HN16 CONECT C14 3 C7 C8 H14 CONECT C8 3 C14 C4 H8 CONECT C4 3 C1 C8 C9 CONECT C9 4 C4 H9 H9A H9B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT HN16 1 N16 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET G6A 47 HETNAM G6A N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazo HETNAM 2 G6A l-2-yl)biphenyl-3-carboxamide FORMUL G6A C21 H21 N3 O2 RESIDUE G6D 23 CONECT C1 4 C2 O5 O1 H1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C3A 4 C2 O3A C4A HCA3 CONECT O3A 2 C3A HOA3 CONECT C4A 4 C3A O4A C5A HCA4 CONECT O4A 2 C4A HOA4 CONECT C5A 4 C4A O5 C6A HCA5 CONECT O5 2 C1 C5A CONECT C6A 4 C5A HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HCA3 1 C3A CONECT HOA3 1 O3A CONECT HCA4 1 C4A CONECT HOA4 1 O4A CONECT HCA5 1 C5A CONECT HC61 1 C6A CONECT HC62 1 C6A CONECT HC63 1 C6A CONECT HO1 1 O1 END HET G6D 23 HETNAM G6D 6-DEOXY-ALPHA-D-GLUCOSE FORMUL G6D C6 H12 O5 RESIDUE G6G 83 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N9 CONECT C8 4 O7 H8 H8A H8B CONECT C10 3 N11 N15 N9 CONECT C12 3 C16 N11 N13 CONECT C14 3 N13 N15 H14 CONECT C41 4 C42 N40 H41 H41A CONECT C42 4 C41 N43 H42 H42A CONECT N43 3 C42 C46 C44 CONECT C46 4 N43 H46 H46A H46B CONECT C44 4 N43 C45 H44 H44A CONECT C45 4 C44 N40 H45 H45A CONECT N40 3 C41 C45 C39 CONECT C39 4 N40 C36 H39 H39A CONECT C36 3 C39 C37 C35 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C32 H38 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C32 H34 CONECT C32 3 C38 C34 C31 CONECT C31 3 C32 O33 N30 CONECT O33 1 C31 CONECT N30 3 C31 C25 HN30 CONECT C25 3 N30 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C23 CONECT C29 4 C28 H29 H29A H29B CONECT C23 3 C24 C28 N22 CONECT N22 3 C23 C21 HN22 CONECT C21 3 N22 N20 C16 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C12 C21 C17 CONECT N11 2 C10 C12 CONECT N13 2 C12 C14 CONECT N15 2 C10 C14 CONECT N9 3 C6 C10 HN9 CONECT O7 2 C3 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H14 1 C14 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HN30 1 N30 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN22 1 N22 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN9 1 N9 END HET G6G 83 HETNAM G6G N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl HETNAM 2 G6G }pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpipera HETNAM 3 G6G zin-1-yl)methyl]benzamide FORMUL G6G C35 H37 N9 O2 RESIDUE G6H 74 CONECT CBQ 4 OBP HBQ HBQA HBQB CONECT OBP 2 CBQ CAB CONECT CAB 3 OBP CAC CAA CONECT CAC 3 CAB CAD HAC CONECT CAA 3 CAB OBO CAF CONECT OBO 2 CAA CBR CONECT CBR 4 OBO HBR HBRA HBRB CONECT CAF 3 CAA OBS CAE CONECT OBS 2 CAF CBT CONECT CBT 4 OBS HBT HBTA HBTB CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAC CAE NAG CONECT NAG 3 CAD CAH HNAG CONECT CAH 3 NAG NAI NAM CONECT NAI 2 CAH CAJ CONECT NAM 2 CAH CAL CONECT CAL 3 NAM NAK HAL CONECT NAK 2 CAL CAJ CONECT CAJ 3 NAI NAK CAN CONECT CAN 3 CAJ CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAS CONECT CAS 3 CAN NAR NAT CONECT NAT 3 CAS CAU HNAT CONECT CAU 3 NAT CAV CAZ CONECT CAV 3 CAU CAW HAV CONECT CAZ 3 CAU CBA CAY CONECT CBA 4 CAZ HBA HBAA HBAB CONECT CAY 3 CAZ CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAV CAX NBB CONECT NBB 3 CAW CBC HNBB CONECT CBC 3 NBB OBD CBE CONECT OBD 1 CBC CONECT CBE 3 CBC CBJ CBF CONECT CBJ 3 CBE CBI HBJ CONECT CBF 3 CBE CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBJ CBH CBK CONECT CBK 4 CBI FBL FBM FBN CONECT FBL 1 CBK CONECT FBM 1 CBK CONECT FBN 1 CBK CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HAC 1 CAC CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBTB 1 CBT CONECT HAE 1 CAE CONECT HNAG 1 NAG CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HNAT 1 NAT CONECT HAV 1 CAV CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HNBB 1 NBB CONECT HBJ 1 CBJ CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH END HET G6H 74 HETNAM G6H N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1, HETNAM 2 G6H 3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluor HETNAM 3 G6H omethyl)benzamide FORMUL G6H C32 H28 F3 N7 O4 RESIDUE G6I 66 CONECT CAA 4 OBC H1 H2 H3 CONECT OBC 2 CAA CBH CONECT CBH 3 OBC CAR CAS CONECT CAR 3 CBH CAP H4 CONECT CAP 3 CAR CBF H5 CONECT CAS 3 CBH CAQ H6 CONECT CAQ 3 CAS CBF H7 CONECT CBF 3 CAP CAQ NBA CONECT NBA 3 CBF CBK H8 CONECT CBK 3 NBA NAY NAW CONECT NAY 2 CBK CBM CONECT NAW 2 CBK CAJ CONECT CAJ 3 NAW NAX H9 CONECT NAX 2 CAJ CBM CONECT CBM 3 NAY NAX CBO CONECT CBO 3 CBM CAN CBN CONECT CAN 3 CBO CAG H10 CONECT CAG 3 CAN CAI H11 CONECT CAI 3 CAG NAV H12 CONECT NAV 2 CAI CBN CONECT CBN 3 CBO NAV NBB CONECT NBB 3 CBN CBL H13 CONECT CBL 3 NBB CAT CBE CONECT CAT 3 CBL CBG H14 CONECT CBE 3 CBL CAB CAM CONECT CAB 4 CBE H15 H16 H17 CONECT CAM 3 CBE CAO H18 CONECT CAO 3 CAM CBG H19 CONECT CBG 3 CAT CAO NAZ CONECT NAZ 3 CBG CBD H20 CONECT CBD 3 NAZ OAC CBI CONECT OAC 1 CBD CONECT CBI 3 CBD CAU CAK CONECT CAU 3 CBI CBJ H21 CONECT CAK 3 CBI CAH H22 CONECT CAH 3 CAK CAL H23 CONECT CAL 3 CAH CBJ H24 CONECT CBJ 3 CAU CAL CBP CONECT CBP 4 CBJ FAF FAD FAE CONECT FAF 1 CBP CONECT FAD 1 CBP CONECT FAE 1 CBP CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAS CONECT H7 1 CAQ CONECT H8 1 NBA CONECT H9 1 CAJ CONECT H10 1 CAN CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 NBB CONECT H14 1 CAT CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAM CONECT H19 1 CAO CONECT H20 1 NAZ CONECT H21 1 CAU CONECT H22 1 CAK CONECT H23 1 CAH CONECT H24 1 CAL END HET G6I 66 HETNAM G6I N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl HETNAM 2 G6I }pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl HETNAM 3 G6I )benzamide FORMUL G6I C30 H24 F3 N7 O2 RESIDUE G6K 61 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 C9 CONECT C6 4 N5 C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 N10 H10 CONECT C9 4 N5 C8 H11 H12 CONECT N10 3 C8 C11 H13 CONECT C11 3 N10 N12 N33 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 4 C13 N15 H14 H15 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H17 H18 CONECT C17 4 C16 O18 H19 H20 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H21 H22 CONECT C20 4 N15 C19 H23 H24 CONECT C21 3 C13 C22 H25 CONECT C22 3 C21 N23 N33 CONECT N23 3 C22 C24 H26 CONECT C24 3 N23 N25 S32 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 S32 CONECT S32 2 C24 C31 CONECT N33 2 C11 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 N10 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 N23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET G6K 61 HETNAM G6K 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5 HETNAM 2 G6K ,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin- HETNAM 3 G6K 1-yl]propan-1-one FORMUL G6K C22 H28 N8 O2 S1 RESIDUE G6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET G6P 29 HETNAM G6P ALPHA-D-GLUCOSE-6-PHOSPHATE FORMUL G6P C6 H13 O9 P1 RESIDUE G6Q 29 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET G6Q 29 HETNAM G6Q GLUCOSE-6-PHOSPHATE FORMUL G6Q C6 H13 O9 P1 RESIDUE G6S 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO9 CONECT O3 2 C3 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT HO9 1 O9 END HET G6S 28 HETNAM G6S D-GALACTOSE-6-SULFATE FORMUL G6S C6 H12 O9 S1 RESIDUE G6X 72 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H4 H4A CONECT O5 2 C13 C41 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H9 H9A CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C42 H12 H12A CONECT C13 3 O5 C6 C14 CONECT C14 3 C13 C15 C42 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H16 H16A H16B CONECT O17 2 C6 C16 CONECT O18 2 C3 HO18 CONECT C19 4 N10 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C24 C26 S33 CONECT C26 3 N25 C27 O34 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 S33 CONECT S33 4 N25 C32 O35 O36 CONECT O34 1 C26 CONECT O35 1 S33 CONECT O36 1 S33 CONECT C41 4 C4 O5 C42 H41 CONECT C42 4 C1 C12 C14 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H41 1 C41 END HET G6X 72 HETSYN G6X 2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-met HETSYN 2 G6X hoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]he HETSYN 3 G6X xyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide HETNAM G6X 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahy HETNAM 2 G6X dro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl HETNAM 3 G6X ]hexyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide FORMUL G6X C29 H34 N2 O6 S1 RESIDUE G72 85 CONECT C1 4 O1 C2 C10 H1 CONECT F1 1 C26 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C26 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT F3 1 C26 CONECT O3 2 C24 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT F4 1 C25 CONECT O4 2 C30 HO4 CONECT C5 3 C4 C6 C10 CONECT F5 1 C25 CONECT C6 3 C5 C7 H6 CONECT F6 1 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C1 C5 H10 H10A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C20 4 C17 C21 C27 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 2 C21 C23 CONECT C23 2 C22 C24 CONECT C24 4 O3 C23 C25 C26 CONECT C25 4 F4 F5 F6 C24 CONECT C26 4 F1 F2 F3 C24 CONECT C27 4 C20 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 O4 C29 C31 C32 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C30 H32 H32A H32B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET G72 85 HETSYN G72 1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4, HETSYN 2 G72 4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-chole HETSYN 3 G72 calciferol (Gemini-0072) HETNAM G72 (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1- HETNAM 2 G72 (4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn- HETNAM 3 G72 1-yl]-9,10-secoestra-5,7-diene-1,3-diol FORMUL G72 C31 H44 F6 O4 RESIDUE G73 52 CONECT C01 4 O02 H1 H2 H3 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C06 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C08 H5 CONECT C06 3 C03 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C05 C07 N09 CONECT N09 3 C08 C10 H8 CONECT C10 3 N09 N11 C28 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N26 CONECT N13 3 C12 C14 H9 CONECT C14 3 N13 C15 C24 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H10 H11 H12 CONECT C17 3 C15 C18 H13 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H16 CONECT C21 2 C20 N22 CONECT N22 1 C21 CONECT C23 3 C18 C24 H18 CONECT C24 3 C14 C23 C25 CONECT C25 4 C24 H19 H20 H21 CONECT N26 2 C12 C27 CONECT C27 3 N26 C28 N31 CONECT C28 3 C10 C27 N29 CONECT N29 3 C28 C30 H22 CONECT C30 3 N29 N31 H23 CONECT N31 2 C27 C30 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 N09 CONECT H9 1 N13 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H18 1 C23 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 N29 CONECT H23 1 C30 END HET G73 52 HETNAM G73 (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}am HETNAM 2 G73 ino)-3,5-dimethylphenyl]prop-2-enenitrile FORMUL G73 C23 H21 N7 O1 RESIDUE G74 51 CONECT O88 1 C84 CONECT C84 3 O88 O86 C82 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT C82 4 C84 C63 H821 H822 CONECT C63 4 C82 C57 H631 H632 CONECT C57 4 C63 C59 N49 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT N49 3 C57 C39 H49 CONECT C39 3 N49 O47 O37 CONECT O47 1 C39 CONECT O37 2 C39 C1 CONECT C1 4 O37 C2 C4 C6 CONECT C2 4 C1 H21C H22C H23C CONECT C4 4 C1 H41C H42C H43C CONECT C6 4 C1 H61C H62C H63C CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H49 1 N49 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 END HET G74 51 HETNAM G74 ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXO HETNAM 2 G74 PYRROLIDIN-3-YL]PENTANOATE FORMUL G74 C16 H28 N2 O5 RESIDUE G75 72 CONECT O88 1 C84 CONECT C84 3 O88 O86 C82 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT C82 4 C84 C63 H821 H822 CONECT C63 4 C82 C57 H631 H632 CONECT C57 4 C63 C59 N49 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C65 C73 H61 CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 H69 CONECT C71 4 N69 C73 H711 H712 CONECT C73 4 C61 C71 H731 H732 CONECT N49 3 C57 C39 H49 CONECT C39 3 N49 O47 C37 CONECT O47 1 C39 CONECT C37 4 C39 C41 N33 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C55 C53 CONECT C55 3 C51 C11 H55 CONECT C11 3 C55 C9 H11 CONECT C9 3 C11 C7 H9 CONECT C7 3 C9 C53 H7 CONECT C53 3 C51 C7 H53 CONECT N33 3 C37 C31 H33 CONECT C31 3 N33 O35 O1 CONECT O35 1 C31 CONECT O1 2 C31 C1 CONECT C1 4 O1 C2 H11C H12C CONECT C2 3 C1 C4 C10 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C12 H8 CONECT C12 3 C8 C10 H12 CONECT C10 3 C2 C12 H10 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H49 1 N49 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H69 1 N69 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H33 1 N33 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 END HET G75 72 HETNAM G75 ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}A HETNAM 2 G75 MINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE FORMUL G75 C28 H35 N3 O6 RESIDUE G79 87 CONECT C2 3 C3 C7 O39 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H5 H6 CONECT C13 4 C12 C14 C15 H7 CONECT C14 4 C13 H8 H9 H10 CONECT C15 4 C13 H11 H12 H13 CONECT C16 4 N11 C17 H14 H15 CONECT C17 4 C16 O18 C19 H16 CONECT O18 2 C17 H17 CONECT C19 4 C17 N20 C32 H18 CONECT N20 3 C19 C21 H19 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C31 C44 H20 CONECT C25 4 C26 C44 H21 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 O28 C31 H25 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 O41 H26 CONECT C30 4 C29 C31 C43 H27 CONECT C31 4 C24 C27 C30 H28 CONECT C32 4 C19 C38 H29 H30 CONECT C33 3 C34 C38 H31 CONECT C34 3 C33 C35 H32 CONECT C35 3 C34 C36 H33 CONECT C36 3 C35 C37 H34 CONECT C37 3 C36 C38 H35 CONECT C38 3 C32 C33 C37 CONECT O39 2 C2 C40 CONECT C40 4 O39 H36 H37 H38 CONECT O41 2 C29 C42 CONECT C42 4 O41 C43 H39 H40 CONECT C43 4 C30 C42 H41 H42 CONECT C44 4 C24 C25 H43 H44 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 O18 CONECT H18 1 C19 CONECT H19 1 N20 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C40 CONECT H37 1 C40 CONECT H38 1 C40 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C43 CONECT H42 1 C43 CONECT H43 1 C44 CONECT H44 1 C44 END HET G79 87 HETNAM G79 (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran- HETNAM 2 G79 4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]( HETNAM 3 G79 2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate FORMUL G79 C32 H44 N2 O8 S1 RESIDUE G7M 42 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CN7 C5 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G7M 42 HETNAM G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G7M C11 H17 N5 O8 P1 1+ RESIDUE G7P 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61C H62C CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT C7 4 C6 P H71C H72C CONECT P 4 C7 O3P O2P O1P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O1P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET G7P 31 HETNAM G7P 6,7-DIDEOXY-7-PHOSPHONO-BETA-D-GLUCO-HEPTOPYRANOSE FORMUL G7P C7 H15 O8 P1 RESIDUE G7X 70 CONECT CAN 3 CAO CAM HAN CONECT CAO 3 CAN CAY HAO CONECT CAY 3 CAO CAZ CAX CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAM HAW CONECT CAM 3 CAN CAW CAL CONECT CAL 3 CAM OAV NAK CONECT OAV 1 CAL CONECT NAK 3 CAL CAU CAJ CONECT CAU 4 NAK CBC HAU1 HAU2 CONECT CBC 4 CAU CBD HBC1 HBC2 CONECT CBD 4 CBC NBE HBD1 HBD2 CONECT NBE 3 CBD HBE1 HBE2 CONECT CAJ 4 NAK CAB CAI HAJ CONECT CAB 4 CAJ CAA CAC HAB CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAI 3 CAJ NAH NAT CONECT NAH 2 CAI CAG CONECT CAG 3 NAH CAF CAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CLD CAP CONECT CLD 1 CAE CONECT CAP 3 CAE CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 3 CAR OBA NAT CONECT OBA 1 CAS CONECT NAT 3 CAI CAS CBB CONECT CBB 4 NAT CBG HBB1 HBB2 CONECT CBG 3 CBB CBH CBF CONECT CBH 3 CBG CBK HBH CONECT CBK 3 CBH CBJ HBK CONECT CBJ 3 CBK CBI HBJ CONECT CBI 3 CBJ CBF HBI CONECT CBF 3 CBG CBI HBF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAJ 1 CAJ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HAB 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBH 1 CBH CONECT HBF 1 CBF CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI END HET G7X 70 HETNAM G7X ISPINESIB MESILATE FORMUL G7X C30 H33 Cl1 N4 O2 RESIDUE G80 76 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 C26 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT C27 4 C26 N1 H271 H272 CONECT C26 4 C23 C27 H261 H262 CONECT N1 3 C25 C27 HN1 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN1 1 N1 END HET G80 76 HETNAM G80 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME HETNAM 2 G80 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN HETNAM 3 G80 NULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE FORMUL G80 C27 H43 N1 O4 S1 RESIDUE G81 71 CONECT O35 1 C31 CONECT C31 3 O35 O1 N33 CONECT O1 2 C31 C1 CONECT C1 4 O1 C2 C4 C6 CONECT C2 4 C1 H21C H22C H23C CONECT C4 4 C1 H41C H42C H43C CONECT C6 4 C1 H61C H62C H63C CONECT N33 3 C31 C37 H33 CONECT C37 4 N33 C41 C39 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C53 C55 CONECT C53 3 C51 C7 H53 CONECT C7 3 C53 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C55 H11 CONECT C55 3 C51 C11 H55 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT N49 3 C39 C57 H49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT C63 4 C57 C82 H631 H632 CONECT C82 4 C63 C84 H821 H822 CONECT C84 3 C82 O88 O86 CONECT O88 1 C84 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT H33 1 N33 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H49 1 N49 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 END HET G81 71 HETNAM G81 ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]A HETNAM 2 G81 MINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE FORMUL G81 C25 H37 N3 O6 RESIDUE G82 100 CONECT O88 1 C84 CONECT C84 3 O88 O86 C82 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT C82 4 C84 C63 H821 H822 CONECT C63 4 C82 C57 H631 H632 CONECT C57 4 C63 C59 N49 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT N49 3 C57 C39 H49 CONECT C39 3 N49 O47 C37 CONECT O47 1 C39 CONECT C37 4 C39 C41 N33 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C55 C53 CONECT C55 3 C51 C11 H55 CONECT C11 3 C55 C9 H11 CONECT C9 3 C11 C7 H9 CONECT C7 3 C9 C53 H7 CONECT C53 3 C51 C7 H53 CONECT N33 3 C37 C31 H33 CONECT C31 3 N33 O35 C23 CONECT O35 1 C31 CONECT C23 4 C31 C25 N21 H23 CONECT C25 4 C23 C15 H251 H252 CONECT C15 4 C25 C14 H151 H152 CONECT C14 3 C15 O2 O1 CONECT O2 2 C14 C29 CONECT C29 4 O2 C45 C43 C12 CONECT C45 4 C29 H451 H452 H453 CONECT C43 4 C29 H431 H432 H433 CONECT C12 4 C29 H121 H122 H123 CONECT O1 1 C14 CONECT N21 3 C23 C17 H21 CONECT C17 3 N21 O19 O15 CONECT O19 1 C17 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H131 H132 CONECT C4 3 C13 C2 C6 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C10 3 C1 C8 H10 CONECT C8 3 C10 C6 H8 CONECT C6 3 C4 C8 H6 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H49 1 N49 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H33 1 N33 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 N21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H8 1 C8 END HET G82 100 HETNAM G82 ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL HETNAM 2 G82 )-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1 HETNAM 3 G82 -PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE FORMUL G82 C37 H50 N4 O9 RESIDUE G83 97 CONECT O19 1 C17 CONECT C17 3 O19 O15 N21 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H131 H132 CONECT C4 3 C13 C6 C2 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C8 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C4 C1 H2 CONECT N21 3 C17 C23 H21 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C23 C14 H251 H252 CONECT C14 3 C25 O1 O2 CONECT O1 1 C14 CONECT O2 2 C14 C29 CONECT C29 4 O2 C12 C43 C45 CONECT C12 4 C29 H121 H122 H123 CONECT C43 4 C29 H431 H432 H433 CONECT C45 4 C29 H451 H452 H453 CONECT C31 3 C23 O35 N33 CONECT O35 1 C31 CONECT N33 3 C31 C37 H33 CONECT C37 4 N33 C41 C39 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C53 C55 CONECT C53 3 C51 C7 H53 CONECT C7 3 C53 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C55 H11 CONECT C55 3 C51 C11 H55 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT N49 3 C39 C57 H49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT C63 4 C57 C82 H631 H632 CONECT C82 4 C63 C84 H821 H822 CONECT C84 3 C82 O88 O86 CONECT O88 1 C84 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT H21 1 N21 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H33 1 N33 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H49 1 N49 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 END HET G83 97 HETNAM G83 ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL) HETNAM 2 G83 -3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1- HETNAM 3 G83 PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE FORMUL G83 C36 H48 N4 O9 RESIDUE G84 109 CONECT C1 3 C2 C8 C10 CONECT C2 3 C1 C4 C18 CONECT C3 4 C5 O86 H3 H3A CONECT C4 4 C2 C6 C13 H4 CONECT C5 4 C3 H5 H5A H5B CONECT C6 3 C4 C8 C22 CONECT C7 3 C9 C53 H7 CONECT C8 3 C1 C6 C19 CONECT C9 3 C7 C11 H9 CONECT C10 3 C1 C15 H10 CONECT C11 3 C9 C55 H11 CONECT C12 4 C29 H12 H12A H12B CONECT C13 4 C4 O15 H13 H13A CONECT C14 4 C25 H14 H14A H14B CONECT C15 3 C10 C16 H15 CONECT O15 2 C13 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 O15 O19 N21 CONECT C18 3 C2 C16 H18 CONECT C19 3 C8 C20 H19 CONECT O19 1 C17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT N21 3 C17 C23 HN21 CONECT C22 3 C6 C21 H22 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C14 C23 O27 H25 CONECT O27 2 C25 C29 CONECT C29 4 C12 O27 C43 C45 CONECT C31 3 C23 N33 O35 CONECT N33 3 C31 C37 HN33 CONECT O35 1 C31 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT C41 4 C37 C51 H41 H41A CONECT C43 4 C29 H43 H43A H43B CONECT C45 4 C29 H45 H45A H45B CONECT O47 1 C39 CONECT N49 3 C39 C57 HN49 CONECT C51 3 C41 C53 C55 CONECT C53 3 C7 C51 H53 CONECT C55 3 C11 C51 H55 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 C82 O86 O88 CONECT O86 2 C3 C84 CONECT O88 1 C84 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN49 1 N49 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET G84 109 HETNAM G84 O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-thr HETNAM 2 G84 eonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3- HETNAM 3 G84 yl]pentan-2-yl}-L-phenylalaninamide FORMUL G84 C43 H54 N4 O8 RESIDUE G85 95 CONECT C17 3 O19 O15 N21 CONECT O19 1 C17 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H13 H13A CONECT C4 3 C13 C2 C6 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C10 3 C1 C8 H10 CONECT C8 3 C10 C6 H8 CONECT C6 3 C4 C8 H6 CONECT C31 3 O35 C23 N33 CONECT N21 3 C17 C23 HN21 CONECT O35 1 C31 CONECT C12 4 C29 H12 H12A H12B CONECT C45 4 C29 H45 H45A H45B CONECT C43 4 C29 H43 H43A H43B CONECT C23 4 C31 N21 C25 H23 CONECT C25 4 C23 O27 H25 H25A CONECT C29 4 C12 C45 C43 O27 CONECT O27 2 C25 C29 CONECT N33 3 C31 C37 HN33 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT C41 4 C37 C51 H41 H41A CONECT C51 3 C41 C53 C55 CONECT C53 3 C51 C7 H53 CONECT C55 3 C51 C11 H55 CONECT C7 3 C53 C9 H7 CONECT C11 3 C55 C9 H11 CONECT C9 3 C7 C11 H9 CONECT O86 2 C3 C84 CONECT C3 4 O86 C5 H3 H3A CONECT C5 4 C3 H5 H5A H5B CONECT N49 3 C39 C57 HN49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 O86 C82 O88 CONECT O88 1 C84 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN21 1 N21 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN49 1 N49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET G85 95 HETNAM G85 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5- HETNAM 2 G85 ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}- HETNAM 3 G85 L-phenylalaninamide FORMUL G85 C35 H48 N4 O8 RESIDUE G86 97 CONECT C1 4 C13 H1 H1A H1B CONECT C2 4 C13 H2 H2A H2B CONECT C3 4 C5 O86 H3 H3A CONECT C4 4 C13 H4 H4A H4B CONECT C5 4 C3 H5 H5A H5B CONECT C7 3 C9 C53 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C55 H11 CONECT C12 4 C29 H12 H12A H12B CONECT C13 4 C1 C2 C4 O15 CONECT C14 4 C25 H14 H14A H14B CONECT O15 2 C13 C17 CONECT C17 3 O15 O19 N21 CONECT O19 1 C17 CONECT N21 3 C17 C23 HN21 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C14 C23 O27 H25 CONECT O27 2 C25 C29 CONECT C29 4 C12 O27 C43 C45 CONECT C31 3 C23 N33 O35 CONECT N33 3 C31 C37 HN33 CONECT O35 1 C31 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT C41 4 C37 C51 H41 H41A CONECT C43 4 C29 H43 H43A H43B CONECT C45 4 C29 H45 H45A H45B CONECT O47 1 C39 CONECT N49 3 C39 C57 HN49 CONECT C51 3 C41 C53 C55 CONECT C53 3 C7 C51 H53 CONECT C55 3 C11 C51 H55 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 C82 O86 O88 CONECT O86 2 C3 C84 CONECT O88 1 C84 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN49 1 N49 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET G86 97 HETNAM G86 N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R) HETNAM 2 G86 -5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-y HETNAM 3 G86 l}-L-phenylalaninamide FORMUL G86 C33 H52 N4 O8 RESIDUE G88 25 CONECT O6 1 C6 CONECT C6 3 O6 O7 C5 CONECT O7 2 C6 H7 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C2 H4C1 H4C2 CONECT C2 4 C4 C3 C1 H2 CONECT C3 3 C2 O5 O4 CONECT O5 2 C3 H5 CONECT O4 1 C3 CONECT C1 4 C2 P1 H1C1 H1C2 CONECT P1 4 C1 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 H3 CONECT O1 2 P1 H1 CONECT H7 1 O7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 O5 CONECT H3 1 O3 CONECT H1 1 O1 END HET G88 25 HETNAM G88 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID FORMUL G88 C6 H11 O7 P1 RESIDUE G89 80 CONECT C21 3 O22 O23 N20 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 O41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H31A CONECT O41 2 C29 HO41 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C4 3 C5 C3 H4 CONECT C7 3 C6 C2 H7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O39 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO41 1 O41 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET G89 80 HETNAM G89 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura HETNAM 2 G89 n-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl HETNAM 3 G89 ](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate FORMUL G89 C29 H40 N2 O8 S1 RESIDUE G8M 23 CONECT CD 3 OE1 OE2 CG CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT CG 4 CD CB C7 HG2 CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H2 H1 CONECT CB 4 CG CA C6 HB2 CONECT C6 4 CB C7 H9 H10 CONECT C7 4 CG C6 H11 H12 CONECT HE2 1 OE2 CONECT HG2 1 CG CONECT HXT 1 OXT CONECT HA 1 CA CONECT H2 1 N CONECT H1 1 N CONECT HB2 1 CB CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 END HET G8M 23 HETSYN G8M (2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine HETNAM G8M (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxyl HETNAM 2 G8M ic acid FORMUL G8M C7 H11 N1 O4 RESIDUE G90 52 CONECT N1 1 C12 CONECT C12 2 N1 C7 CONECT C7 3 C12 C6 C8 CONECT C6 3 C7 C11 O2 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT O2 2 C6 C5 CONECT C5 4 O2 C4 H51C H52C CONECT C4 4 C5 O1 C3 H4 CONECT O1 2 C4 H1 CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 CA H CONECT CA 4 N C1 C2 CB CONECT C1 4 CA H11C H12C H13C CONECT C2 4 CA H21C H22C H23C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H4 1 C4 CONECT H1 1 O1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 END HET G90 52 HETSYN G90 BUCINDOLOL HETNAM G90 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amin HETNAM 2 G90 o]-2-oxidanyl-propoxy]benzenecarbonitrile FORMUL G90 C22 H25 N3 O2 RESIDUE G93 58 CONECT C3 2 C2 C4 CONECT N2 3 C15 C13 C12 CONECT N3 2 C1 C15 CONECT C2 3 C3 N1 C1 CONECT O2 2 C9 C10 CONECT N1 2 C2 C8 CONECT C1 3 N3 C2 C12 CONECT N6 3 C17 HN6 HN6A CONECT C17 3 N6 N5 C16 CONECT N5 2 C17 O3 CONECT O3 2 N5 N4 CONECT N4 2 O3 C16 CONECT C16 3 C17 N4 C15 CONECT C15 3 N2 N3 C16 CONECT C13 4 N2 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C4 2 C3 C5 CONECT C5 4 C4 C7 C6 O1 CONECT C7 4 C5 H7 H7A H7B CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 HO1 CONECT C12 3 N2 C1 C9 CONECT C9 3 O2 C12 C8 CONECT C8 3 N1 C9 H8 CONECT C10 4 O2 C11 H10 H10A CONECT C11 4 C10 C18 C21 H11 CONECT C18 4 C11 N7 H18 H18A CONECT N7 3 C18 C19 HN7 CONECT C19 4 N7 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C11 C20 H21 H21A CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET G93 58 HETNAM G93 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-pip HETNAM 2 G93 eridin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-me HETNAM 3 G93 thylbut-3-yn-2-ol FORMUL G93 C21 H27 N7 O3 RESIDUE G95 44 CONECT C1 4 C2 N1 H1 H1A CONECT C2 4 C1 C15 N2 H2 CONECT C3 3 C4 O1 N2 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 H5 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 N3 H10 CONECT C8 3 C9 C7 C14 CONECT C7 3 C8 C6 S1 CONECT C6 3 C5 C7 H6 CONECT S1 2 C4 C7 CONECT O1 1 C3 CONECT N1 3 C1 HN1 HN1A CONECT C12 3 C13 N4 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C8 C13 C11 CONECT C15 3 C2 C16 C20 CONECT N2 3 C2 C3 HN2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT N3 2 C10 C11 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C11 3 C14 N3 N4 CONECT N4 3 C12 C11 HN4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 END HET G95 44 HETNAM G95 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyri HETNAM 2 G95 din-4-yl)thiophene-2-carboxamide FORMUL G95 C20 H18 N4 O1 S1 RESIDUE G96 61 CONECT N1 2 C9 O2 CONECT N3 3 C8 HN3 HN3A CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 O1 C23 H7 H7A CONECT C8 3 N3 C9 N2 CONECT C10 3 N4 C11 O1 CONECT C13 2 C17 C12 CONECT C15 3 C14 N5 C11 CONECT C17 2 C13 C18 CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C22 N5 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C24 4 C23 C1 H24 H24A CONECT O3 2 C18 HO3 CONECT C18 4 C17 C20 O3 C19 CONECT C19 4 C18 H19 H19A H19B CONECT C12 3 C13 N4 C14 CONECT N4 2 C10 C12 CONECT C14 3 C15 C12 N6 CONECT N6 2 C14 C16 CONECT C16 3 N6 N5 C9 CONECT N5 3 C15 C21 C16 CONECT C9 3 N1 C8 C16 CONECT O2 2 N1 N2 CONECT N2 2 C8 O2 CONECT C11 3 C10 C15 H11 CONECT O1 2 C7 C10 CONECT C23 4 C7 C24 N7 H23 CONECT N7 3 C23 HN7 HN7A CONECT C1 3 C6 C24 C2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H11 1 C11 CONECT H23 1 C23 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 END HET G96 61 HETNAM G96 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3- HETNAM 2 G96 phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl HETNAM 3 G96 ]-2-methylbut-3-yn-2-ol FORMUL G96 C24 H27 N7 O3 RESIDUE G97 43 CONECT CAH 3 CAE CAW HAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAF CAW HAI CONECT CAW 3 CAH CAI C2 CONECT C2 3 CAW N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAM C5 CONECT CAM 3 C4 CAU HAM CONECT CAU 3 CAM NAQ CAK CONECT NAQ 3 CAU CAT HNAQ CONECT CAT 3 NAQ OAB CAC CONECT OAB 1 CAT CONECT CAC 3 CAT CAA HAC CONECT CAA 3 CAC HAA HAAA CONECT CAK 3 CAU CAL HAK CONECT CAL 3 CAK C5 HAL CONECT C5 3 C4 CAL C6 CONECT C6 3 N1 C5 NAR CONECT NAR 3 C6 CAV HNAR CONECT CAV 3 NAR CAJ NAN CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ NAS HAG CONECT NAS 3 CAG NAN HNAS CONECT NAN 2 CAV NAS CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HNAQ 1 NAQ CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAR 1 NAR CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HNAS 1 NAS END HET G97 43 HETSYN G97 N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acr HETSYN 2 G97 ylamide HETNAM G97 N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]pro HETNAM 2 G97 p-2-enamide FORMUL G97 C20 H16 N6 O1 RESIDUE G98 65 CONECT N1 2 C3 C1 CONECT N3 2 C4 C5 CONECT C4 3 N3 N2 C9 CONECT C5 3 N3 C6 C3 CONECT C6 3 C5 C2 N2 CONECT C7 4 C8 N2 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C10 3 C9 N6 N5 CONECT C13 4 C15 O2 C14 C12 CONECT C15 4 C13 H15 H15A H15B CONECT C17 4 C16 C18 H17 H17A CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT O2 2 C13 HO2 CONECT C14 4 C13 H14 H14A H14B CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C3 H11 CONECT C3 3 N1 C5 C11 CONECT C1 3 N1 O3 C2 CONECT O3 2 C1 C16 CONECT C16 4 C17 O3 C19 H16 CONECT C19 3 C20 C24 C16 CONECT C23 3 C22 C24 H23 CONECT C18 4 C17 N7 H18 H18A CONECT N7 3 C18 HN7 HN7A CONECT C2 3 C6 C1 H2 CONECT N2 3 C4 C6 C7 CONECT C9 3 C4 C10 N4 CONECT N6 3 C10 HN6 HN6A CONECT N5 3 C10 O1 HN5 CONECT O1 2 N5 N4 CONECT N4 3 C9 O1 HN4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN5 1 N5 CONECT HN4 1 N4 END HET G98 65 HETNAM G98 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S HETNAM 2 G98 )-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c] HETNAM 3 G98 pyridin-4-yl]-2-methylbut-3-en-2-ol FORMUL G98 C24 H31 N7 O3 RESIDUE G9D 37 CONECT N11 3 CAH CAI CAJ CONECT N12 2 N13 CAO CONECT N13 3 N12 CAP HN13 CONECT N14 3 CAE CAQ HN14 CONECT OAA 1 CAP CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAQ HAC CONECT CAD 3 CAB CAS HAD CONECT CAE 3 N14 CAR HAE CONECT CAF 4 CAH OAN HAF HAFA CONECT CAG 4 CAI OAN HAG HAGA CONECT CAH 4 N11 CAF HAH HAHA CONECT CAI 4 N11 CAG HAI HAIA CONECT CAJ 4 N11 CAO HAJ HAJA CONECT OAN 2 CAF CAG CONECT CAO 3 N12 CAJ CAR CONECT CAP 3 N13 OAA CAS CONECT CAQ 3 N14 CAC CAT CONECT CAR 3 CAE CAO CAT CONECT CAS 3 CAD CAP CAT CONECT CAT 3 CAQ CAR CAS CONECT HN13 1 N13 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HN14 1 N14 END HET G9D 37 HETNAM G9D 3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[ HETNAM 2 G9D 4,5,6-cd]indol-6-one FORMUL G9D C15 H16 N4 O2 RESIDUE G9F 51 CONECT N11 3 CAA CAB CAN CONECT N12 2 CAW CAX CONECT N13 3 CAO CAW CAY CONECT N14 3 CAL CAS HN14 CONECT CAA 4 N11 HAA HAAA HAAB CONECT CAB 4 N11 HAB HABA HABB CONECT OAC 1 CAS CONECT CAD 3 CAE CAJ HAD CONECT CAE 3 CAD CAV HAE CONECT CAF 3 CAH CAT HAF CONECT CAG 3 CAI CAT HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAU HAI CONECT CAJ 3 CAD CAX HAJ CONECT CAK 4 CAM CAN HAK HAKA CONECT CAL 4 N14 CAO HAL HALA CONECT CAM 4 CAK OAR HAM HAMA CONECT CAN 4 N11 CAK HAN HANA CONECT CAO 4 N13 CAL HAO HAOA CONECT OAR 2 CAM CAT CONECT CAS 3 N14 OAC CAV CONECT CAT 3 CAF CAG OAR CONECT CAU 3 CAH CAI CAW CONECT CAV 3 CAE CAS CAY CONECT CAW 3 N12 N13 CAU CONECT CAX 3 N12 CAJ CAY CONECT CAY 3 N13 CAV CAX CONECT HN14 1 N14 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET G9F 51 HETSYN G9F 1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2 HETSYN 2 G9F ,7,9a-triaza-benzo[cd]azulen-6 HETNAM G9F 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimida HETNAM 2 G9F zo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one FORMUL G9F C21 H24 N4 O2 RESIDUE G9G 40 CONECT N11 3 CAA CAI CAJ CONECT N12 3 CAK CAL CAO CONECT N13 3 CAP CAQ HN13 CONECT N14 2 CAO CAT CONECT CAA 4 N11 HAA HAAA HAAB CONECT OAB 1 CAP CONECT CAC 3 CAD CAF HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAH CAO HAE CONECT CAF 3 CAC CAR HAF CONECT CAG 3 CAD CAS HAG CONECT CAH 3 CAE CAQ HAH CONECT CAI 4 N11 CAK HAI HAIA CONECT CAJ 4 N11 CAL HAJ HAJA CONECT CAK 4 N12 CAI HAK HAKA CONECT CAL 4 N12 CAJ HAL HALA CONECT CAO 3 N12 N14 CAE CONECT CAP 3 N13 OAB CAR CONECT CAQ 3 N13 CAH CAT CONECT CAR 3 CAF CAP CAS CONECT CAS 3 CAG CAR CAT CONECT CAT 3 N14 CAQ CAS CONECT HN13 1 N13 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET G9G 40 HETNAM G9G 2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5 HETNAM 2 G9G H)-one FORMUL G9G C17 H18 N4 O1 RESIDUE G9H 34 CONECT N11 3 CAA CAB CAI CONECT N12 2 CAN CAO CONECT N13 3 CAH CAN CAP CONECT N14 3 CAG CAL HN14 CONECT CAA 4 N11 HAA HAAA HAAB CONECT CAB 4 N11 HAB HABA HABB CONECT OAC 1 CAL CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAM HAE CONECT CAF 3 CAD CAO HAF CONECT CAG 4 N14 CAH HAG HAGA CONECT CAH 4 N13 CAG HAH HAHA CONECT CAI 4 N11 CAN HAI HAIA CONECT CAL 3 N14 OAC CAM CONECT CAM 3 CAE CAL CAP CONECT CAN 3 N12 N13 CAI CONECT CAO 3 N12 CAF CAP CONECT CAP 3 N13 CAM CAO CONECT HN14 1 N14 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI END HET G9H 34 HETSYN G9H 1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benz HETSYN 2 G9H o[cd]azulen-6-one HETNAM G9H 2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][ HETNAM 2 G9H 1,4]benzodiazepin-7(4H)-one FORMUL G9H C13 H16 N4 O1 RESIDUE G9I 54 CONECT N11 3 CAN CAO CAQ CONECT N12 2 CAX CAY CONECT N13 3 CAP CAX CAZ CONECT N14 3 CAK CAT HN14 CONECT OAA 1 CAT CONECT CAB 3 CAC CAH HAB CONECT CAC 3 CAB CAW HAC CONECT CAD 3 CAF CAU HAD CONECT CAE 3 CAG CAU HAE CONECT CAF 3 CAD CAV HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAB CAY HAH CONECT CAI 4 CAJ CAN HAI HAIA CONECT CAJ 4 CAI CAO HAJ HAJA CONECT CAK 4 N14 CAP HAK HAKA CONECT CAL 4 CAM CAU HAL HALA CONECT CAM 4 CAL CAX HAM HAMA CONECT CAN 4 N11 CAI HAN HANA CONECT CAO 4 N11 CAJ HAO HAOA CONECT CAP 4 N13 CAK HAP HAPA CONECT CAQ 4 N11 CAV HAQ HAQA CONECT CAT 3 N14 OAA CAW CONECT CAU 3 CAD CAE CAL CONECT CAV 3 CAF CAG CAQ CONECT CAW 3 CAC CAT CAZ CONECT CAX 3 N12 N13 CAM CONECT CAY 3 N12 CAH CAZ CONECT CAZ 3 N13 CAW CAY CONECT HN14 1 N14 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET G9I 54 HETSYN G9I 1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydr HETSYN 2 G9I o-7H-2,7,9a-triaza-benzo[cd]azulen-6-one HETNAM G9I 2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydr HETNAM 2 G9I oimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one FORMUL G9I C23 H26 N4 O1 RESIDUE G9L 50 CONECT N11 3 CAL CAM CAN CONECT N12 3 CAO CAP CAR CONECT N13 3 CAT CAV HN13 CONECT OAA 1 CAR CONECT OAB 1 CAV CONECT FAC 1 CAS CONECT CAD 3 CAE CAS HAD CONECT CAE 3 CAD CAW HAE CONECT CAF 3 CAS CAX HAF CONECT CAG 4 CAH CAI HAG HAGA CONECT CAH 4 CAG CAL HAH HAHA CONECT CAI 4 CAG CAM HAI HAIA CONECT CAJ 4 CAN CAR HAJ HAJA CONECT CAK 4 CAO CAT HAK HAKA CONECT CAL 4 N11 CAH HAL HALA CONECT CAM 4 N11 CAI HAM HAMA CONECT CAN 4 N11 CAJ HAN HANA CONECT CAO 4 N12 CAK HAO HAOA CONECT CAP 4 N12 CAU HAP HAPA CONECT CAR 3 N12 OAA CAJ CONECT CAS 3 FAC CAD CAF CONECT CAT 3 N13 CAK CAU CONECT CAU 3 CAP CAT CAW CONECT CAV 3 N13 OAB CAX CONECT CAW 3 CAE CAU CAX CONECT CAX 3 CAF CAV CAW CONECT HN13 1 N13 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET G9L 50 HETNAM G9L 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahyd HETNAM 2 G9L robenzo[c][1,6]naphthyridin-6(2H)-one FORMUL G9L C20 H24 F1 N3 O2 RESIDUE G9M 57 CONECT C 3 O CA N13 CONECT O 1 C CONECT CA 4 C N12 HA HAA CONECT N11 3 CAM CAN CBB CONECT N12 3 CA CAO CAP CONECT N13 3 C CAV HN13 CONECT N14 3 CAW CAX HN14 CONECT N15 2 CAV CBA CONECT OAB 1 CAW CONECT CAC 3 CAD CAF HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAH CAV HAE CONECT CAF 3 CAC CAY HAF CONECT CAG 3 CAD CAZ HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAK 4 CAO CBB HAK HAKA CONECT CAL 4 CAP CBB HAL HALA CONECT CAM 4 N11 CAI HAM HAMA CONECT CAN 4 N11 CAJ HAN HANA CONECT CAO 4 N12 CAK HAO HAOA CONECT CAP 4 N12 CAL HAP HAPA CONECT CAV 3 N13 N15 CAE CONECT CAW 3 N14 OAB CAY CONECT CAX 3 N14 CAH CBA CONECT CAY 3 CAF CAW CAZ CONECT CAZ 3 CAG CAY CBA CONECT CBA 3 N15 CAX CAZ CONECT CBB 4 N11 CAK CAL HBB CONECT HA 1 CA CONECT HAA 1 CA CONECT HN13 1 N13 CONECT HN14 1 N14 CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBB 1 CBB END HET G9M 57 HETNAM G9M N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-( HETNAM 2 G9M 4-pyrrolidin-1-ylpiperidin-1-yl)acetamide FORMUL G9M C23 H27 N5 O2 RESIDUE G9P 33 CONECT N11 3 CAK CAN HN11 CONECT OAA 1 CAN CONECT OAB 2 SAV HOAB CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAQ HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAI CAO HAH CONECT CAI 3 CAH CAP HAI CONECT CAJ 3 CAO CAS HAJ CONECT CAK 4 N11 CAU HAK HAKA CONECT OAM 2 CAP CAQ CONECT CAN 3 N11 OAA CAR CONECT CAO 3 CAH CAJ SAV CONECT CAP 3 CAI OAM CAS CONECT CAQ 3 CAF OAM CAT CONECT CAR 3 CAG CAN CAT CONECT CAS 3 CAJ CAP CAU CONECT CAT 3 CAQ CAR CAU CONECT CAU 4 CAK CAS CAT HAU CONECT SAV 4 OAB OAC OAD CAO CONECT HN11 1 N11 CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAU 1 CAU END HET G9P 33 HETSYN G9P 1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H) HETSYN 2 G9P -one-10-sulphonic acid HETNAM G9P (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoq HETNAM 2 G9P uinoline-10-sulfonic acid FORMUL G9P C15 H11 N1 O5 S1 RESIDUE GA 1 END HET GA 1 HETNAM GA GALLIUM (III) ION FORMUL GA Ga1 3+ RESIDUE GA0 51 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 CG3 HD31 HD32 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CD3 CB3 HG31 HG32 CONECT C3 3 CA3 O3 NN CONECT O3 1 C3 CONECT NN 3 C3 C4 HNN CONECT C4 3 NN C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 H12 CONECT C13 3 C4 C12 H13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HNN 1 NN CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET GA0 51 HETSYN GA0 GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE HETNAM GA0 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE FORMUL GA0 C20 H24 N4 O3 RESIDUE GA2 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT C4 3 N9 N3 C5 CONECT C8 3 N9 N7 H8 CONECT C4' 4 O4' C2' H4'1 H4'2 CONECT O4' 2 C4' HO4' CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C2' 4 C4' C3' O1' H2' CONECT O1' 2 C2' C1' CONECT C1' 4 O1' N9 H1'1 H1'2 CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C8 C5 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO4' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GA2 31 HETNAM GA2 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE FORMUL GA2 C9 H13 N5 O4 RESIDUE GA3 47 CONECT O71 2 C7 HO71 CONECT C7 3 O71 O72 C6 CONECT O72 1 C7 CONECT C6 4 C7 C5 C8 H6 CONECT C5 4 C6 C10 C4 H5 CONECT C8 4 C6 C15 C14 C9 CONECT C15 4 C8 C16 H15 H15A CONECT C16 3 C15 C17 C13 CONECT C17 3 C16 H17 H17A CONECT C13 4 C16 C14 O13 C12 CONECT C14 4 C8 C13 H14 H14A CONECT O13 2 C13 HO13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C5 C9 O92 C1 CONECT O92 2 C10 C19 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 O31 C4 H3 CONECT O31 2 C3 HO31 CONECT C4 4 C5 C3 C18 C19 CONECT C18 4 C4 H18 H18A H18B CONECT C19 3 O92 C4 O91 CONECT O91 1 C19 CONECT HO71 1 O71 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO31 1 O31 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET GA3 47 HETSYN GA3 (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl- HETSYN 2 GA3 8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro- HETSYN 3 GA3 4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carb HETSYN 4 GA3 oxylic acid HETNAM GA3 GIBBERELLIN A3 FORMUL GA3 C19 H22 O6 RESIDUE GA4 48 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O31 C4 H3 CONECT O31 2 C3 HO3 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT C8 4 C6 C9 C14 C15 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 O92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C8 C13 H141 H142 CONECT C15 4 C8 C16 H151 H152 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 H171 H172 CONECT C18 4 C4 H181 H182 H183 CONECT C19 3 C4 O91 O92 CONECT O91 1 C19 CONECT O92 2 C10 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O72 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET GA4 48 HETNAM GA4 GIBBERELLIN A4 FORMUL GA4 C19 H24 O5 RESIDUE GA9 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL3 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 BR2 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O4 2 C22 HO4 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT BR2 1 C21 CONECT CL3 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET GA9 44 HETSYN GA9 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN HETNAM GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[D HETNAM 2 GA9 E]ISOCHROMEN-1-ONE FORMUL GA9 C24 H13 Br2 Cl1 O4 RESIDUE GAA 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C9 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAA 36 HETNAM GAA METANITROPHENYL-ALPHA-D-GALACTOSIDE FORMUL GAA C12 H15 N1 O8 RESIDUE GAB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N3 3 C3 HN31 HN32 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GAB 17 HETSYN GAB GABACULINE HETNAM GAB 3-AMINOBENZOIC ACID FORMUL GAB C7 H7 N1 O2 RESIDUE GAC 89 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A C7A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 4 C1A C5A H7A1 H7A2 CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A HOA4 CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D END HET GAC 89 HETNAM GAC DIHYDRO-ACARBOSE FORMUL GAC C25 H45 N1 O18 RESIDUE GAD 19 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H6B CONECT O5 2 C1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6B 1 O6B END HET GAD 19 HETNAM GAD 2,6-ANHYDRO-3-DEOXY-D-ERYTHRO-HEX-2-ENONIC ACID FORMUL GAD C6 H8 O5 RESIDUE GAE 24 CONECT O6A 2 C6 HO6A CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 3 C2 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT O2 2 C2 HO2 CONECT HO6A 1 O6A CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO1B 1 O1B CONECT HO2 1 O2 END HET GAE 24 HETNAM GAE D-galactaric acid FORMUL GAE C6 H10 O8 RESIDUE GAF 23 CONECT C1 4 C2 O5 O1 H1C1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 O1 END HET GAF 23 HETSYN GAF 2-DEOXY-2-FLUORO-GALACTOSE HETNAM GAF 2-DEOXY-2-FLUORO-ALPHA-D-GALACTOPYRANOSE FORMUL GAF C6 H11 F1 O5 RESIDUE GAG 12 CONECT O20 2 C2 H20 CONECT C2 3 O20 C1 N3 CONECT C1 3 C2 COO C5 CONECT COO 3 C1 O12 O11 CONECT O12 2 COO H12 CONECT O11 1 COO CONECT C5 3 C1 O4 H5 CONECT O4 2 C5 N3 CONECT N3 2 C2 O4 CONECT H20 1 O20 CONECT H12 1 O12 CONECT H5 1 C5 END HET GAG 12 HETNAM GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID FORMUL GAG C4 H3 N1 O4 RESIDUE GAH 116 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 O13 N14 CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT C18 4 C23 C19 C16 H18 CONECT C23 4 C18 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 4 C18 C15 H161 H162 CONECT C17 3 C15 O24 N25 CONECT O24 1 C17 CONECT N25 3 C17 C28 C26 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C41 C33 H32 CONECT C41 3 C32 O42 N43 CONECT O42 1 C41 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 C39 C35 CONECT C39 3 C34 C38 H39 CONECT C35 3 C34 C36 H35 CONECT C38 3 C39 C37 H38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 O40 CONECT O40 2 C37 H40 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C48 C45 H44 CONECT C48 4 C44 C49 H481 H482 CONECT C50 4 C49 C51 H501 H502 CONECT C49 4 C48 C50 H491 H492 CONECT C51 4 C50 N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 N55 N54 CONECT N55 2 C53 H55 CONECT N54 3 C53 H541 H542 CONECT C45 3 C44 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 H471 H472 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H40 1 O40 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H55 1 N55 CONECT H541 1 N54 CONECT H542 1 N54 CONECT H471 1 N47 CONECT H472 1 N47 END HET GAH 116 HETSYN GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEX HETSYN 2 GAH YLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMID HETSYN 3 GAH E HETNAM GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CY HETNAM 2 GAH CLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL] HETNAM 3 GAH CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAM HETNAM 4 GAH IDE FORMUL GAH C38 H61 N11 O6 RESIDUE GAI 9 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT N3 3 C HN31 HN32 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GAI 9 HETNAM GAI GUANIDINE FORMUL GAI C1 H5 N3 RESIDUE GAJ 33 CONECT O2 1 S CONECT S 4 O2 O1 N4 C1 CONECT O1 1 S CONECT N4 2 S C14 CONECT C14 3 N4 N N3 CONECT N 3 C14 N1 H CONECT N1 2 N N2 CONECT N2 2 N1 N3 CONECT N3 3 C14 N2 H3 CONECT C1 3 S C C2 CONECT C 3 C1 C5 HA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HB CONECT C4 3 C3 O7 C5 CONECT O7 2 C4 C6 CONECT C6 3 O7 C8 C12 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C5 O CONECT C5 3 C C4 C13 CONECT O 1 C13 CONECT H 1 N CONECT H3 1 N3 CONECT HA 1 C CONECT H2 1 C2 CONECT HB 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET GAJ 33 HETSYN GAJ N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE HETSYN 2 GAJ -2-SULFONAMIDE HETNAM GAJ N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE FORMUL GAJ C14 H9 N5 O4 S1 RESIDUE GAL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAL 24 HETNAM GAL BETA-D-GALACTOSE FORMUL GAL C6 H12 O6 RESIDUE GAM 22 CONECT CB2 4 CA H21 H22 H23 CONECT CB1 4 CG CA H11 H12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HO1 CONECT OE2 1 CD CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HOX CONECT CA 4 CB2 CB1 C N CONECT N 3 CA HN1 HN2 CONECT H21 1 CB2 CONECT H22 1 CB2 CONECT H23 1 CB2 CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HO1 1 OE1 CONECT HOX 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET GAM 22 HETNAM GAM ALPHA-METHYL-L-GLUTAMIC ACID FORMUL GAM C6 H11 N1 O4 RESIDUE GAN 93 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C2 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 C19 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C11 N22 H191 H192 CONECT C20 4 C9 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C19 C21 C23 CONECT C23 4 N22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 HN7 CONECT C28 4 N27 C29 C32 H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 C28 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 HN4 CONECT C35 4 N34 C37 C40 H35 CONECT C37 4 C35 C38 C39 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 H391 H392 H393 CONECT C40 3 C35 O36 O41 CONECT O36 1 C40 CONECT O41 2 C40 C42 CONECT C42 4 O41 H421 H422 H423 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN7 1 N27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN4 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET GAN 93 HETNAM GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO- HETNAM 2 GAN 1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER FORMUL GAN C32 H51 N5 O5 RESIDUE GAO 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET GAO 38 HETNAM GAO GUANINE ARABINOSE-5'-PHOSPHATE FORMUL GAO C10 H14 N5 O8 P1 RESIDUE GAP 44 CONECT N 4 CA H1 H2A H3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 C PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 N CONECT H2A 1 N CONECT H3 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET GAP 44 HETNAM GAP GLYCYL-ADENOSINE-5'-PHOSPHATE FORMUL GAP C12 H17 N6 O8 P1 RESIDUE GAQ 17 CONECT O5 1 C5 CONECT C5 3 O5 C4 H55 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 O1 H1 H11 CONECT O1 2 C1 HO1 CONECT H55 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H11 1 C1 CONECT HO1 1 O1 END HET GAQ 17 HETNAM GAQ 5-HYDROXYPENTANAL FORMUL GAQ C5 H10 O2 RESIDUE GAR 31 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 H19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT P15 4 O12 O16 O17 O18 CONECT O16 1 P15 CONECT O17 1 P15 CONECT O18 1 P15 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET GAR 31 HETNAM GAR GLYCINAMIDE RIBONUCLEOTIDE FORMUL GAR C7 H13 N2 O8 P1 2- RESIDUE GAS 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N7 C1A H7 CONECT N7 3 C7 C8 HN7 CONECT C1A 3 C7 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C8 3 N7 N8 N11 CONECT N8 2 C8 C9 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT N11 3 C8 C1B HN1 CONECT C1B 3 N11 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C7B C5B CONECT C7B 2 C4B N7B CONECT N7B 1 C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT HN1 1 N11 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET GAS 49 HETNAM GAS N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC AC HETNAM 2 GAS ID FORMUL GAS C23 H20 N4 O2 RESIDUE GAT 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 HN11 HN12 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAT 36 HETSYN GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE HETNAM GAT 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE FORMUL GAT C12 H17 N1 O6 RESIDUE GAU 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C 4 CA OXT HO1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HO1 1 C CONECT HO2 1 C CONECT HXT 1 OXT END HET GAU 20 HETSYN GAU L-GLUTAMOL HETNAM GAU (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID FORMUL GAU C5 H11 N1 O3 RESIDUE GAV 48 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 3 C6 C2 H1 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' S1A O2A O3A CONECT S1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG H1G CONECT O3G 1 PG CONECT O2G 2 PG H2G CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 S1A xxCONECT H1B 1 O1B xxCONECT H1G 1 O1G xxCONECT H2G 1 O2G END HET GAV 48 HETNAM GAV GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL GAV C10 H16 N5 O13 P3 S1 RESIDUE GAX 50 CONECT N6 2 C15 C16 CONECT N1 3 C2 C7 H1 CONECT C2 3 N1 C3 C1 CONECT N2 3 C7 C8 H2 CONECT N3 2 C8 C10 CONECT C4 3 C5 C3 S1 CONECT N4 3 S1 C14 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 C7 CONECT C7 3 N1 N2 O3 CONECT C8 3 N2 N3 S2 CONECT C10 3 N3 C9 H10 CONECT C9 3 C10 S2 H9 CONECT S2 2 C8 C9 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C6 H1A CONECT S1 4 C4 N4 O1 O2 CONECT C14 4 N4 C13 H141 H142 CONECT C13 4 C14 N5 H131 H132 CONECT N5 3 C13 C12 C15 CONECT C12 4 N5 C11 H121 H122 CONECT C11 4 N4 C12 H111 H112 CONECT C15 3 N6 N5 C19 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 N6 C17 H16 CONECT H2 1 N2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET GAX 50 HETNAM GAX 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3- HETNAM 2 GAX (1,3-thiazol-2-yl)urea FORMUL GAX C19 H20 N6 O3 S2 RESIDUE GB 10 CONECT P1 4 O1 O2 C1 O3 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H1 H2 H3 xxCONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT O3 2 P1 HO3 xxCONECT HO3 1 O3 END HET GB 10 HETNAM GB METHYLPHOSPHONIC ACID ESTER GROUP FORMUL GB C1 H5 O3 P1 RESIDUE GB1 38 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB1 38 HETNAM GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH HETNAM 2 GB1 YL)PYRROLIDINE-3,4-DIOL FORMUL GB1 C13 H20 N2 O3 RESIDUE GB2 38 CONECT C8 4 N7 C10 C9 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C8 C15 C11 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET GB2 38 HETNAM GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH HETNAM 2 GB2 YL)PYRROLIDINE-3,4-DIOL FORMUL GB2 C13 H20 N2 O3 RESIDUE GB3 41 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 C21 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C21 4 C2 H211 H212 H213 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET GB3 41 HETNAM GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}M HETNAM 2 GB3 ETHYL)-5-METHYLPYRROLIDINE-3,4-DIOL FORMUL GB3 C14 H22 N2 O3 RESIDUE GB4 21 CONECT O12 1 C11 CONECT C11 3 O12 N13 C10 CONECT N13 3 C11 O14 HN13 CONECT O14 2 N13 HO14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C1 H9 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 CL8 C5 CONECT CL8 1 C6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL7 CONECT CL7 1 C4 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET GB4 21 HETSYN GB4 2,4-DICHLOROCINNAMYLHYDROXAMATE HETNAM GB4 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE FORMUL GB4 C9 H7 Cl2 N1 O2 RESIDUE GB5 21 CONECT O12 1 C11 CONECT C11 3 O12 N13 C10 CONECT N13 3 C11 O14 HN13 CONECT O14 2 N13 HO14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C1 H9 CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET GB5 21 HETSYN GB5 4-CHLOROCINNAMYLHYDROXAMATE HETNAM GB5 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE FORMUL GB5 C9 H8 Cl1 N1 O2 RESIDUE GB6 37 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H6 H6A CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB6 37 HETNAM GB6 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylet HETNAM 2 GB6 hyl]amino}methyl)pyrrolidin-2-one FORMUL GB6 C13 H18 N2 O4 RESIDUE GB7 40 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H6 H6A CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C1 C2 CONECT C1 4 N1 H1 H1A H1B CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB7 40 HETNAM GB7 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylet HETNAM 2 GB7 hyl]amino}methyl)-1-methylpyrrolidin-2-one FORMUL GB7 C14 H20 N2 O4 RESIDUE GBC 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O1 O2 CONECT N3 3 C3 HN31 HN32 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO2 1 O2 END HET GBC 21 HETNAM GBC GABACULINE FORMUL GBC C7 H11 N1 O2 RESIDUE GBD 11 CONECT O13 2 C1 H13 CONECT C1 3 O13 O11 C3 CONECT O11 1 C1 CONECT C3 3 C1 N2 C4 CONECT N2 2 C3 S1 CONECT S1 2 N2 N5 CONECT C4 3 C3 O4 N5 CONECT O4 2 C4 HO4 CONECT N5 2 S1 C4 CONECT H13 1 O13 CONECT HO4 1 O4 END HET GBD 11 HETNAM GBD 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID FORMUL GBD C3 H2 N2 O3 S1 RESIDUE GBE 57 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAJ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 SBA HOAA CONECT OAB 1 SBA CONECT OAG 1 SBA CONECT CAH 4 CAK CAQ HAH HAHA CONECT CAJ 4 O1 CAL HAJ HAJA CONECT CAK 4 CAH NAY HAK HAKA CONECT CAL 4 CAJ NAZ HAL HALA CONECT CAM 4 CAO NAY HAM HAMA CONECT CAN 4 CAP NAY HAN HANA CONECT CAO 4 CAM NAZ HAO HAOA CONECT CAP 4 CAN NAZ HAP HAPA CONECT CAQ 4 CAH SBA HAQ HAQA CONECT NAY 3 CAK CAM CAN CONECT NAZ 3 CAL CAO CAP CONECT SBA 4 OAA OAB OAG CAQ CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAA 1 OAA CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET GBE 57 HETNAM GBE 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl} HETNAM 2 GBE propane-1-sulfonic acid FORMUL GBE C15 H30 N2 O9 S1 RESIDUE GBH 54 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAI CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 1 SAZ CONECT OAB 2 SAZ HOAB CONECT OAG 1 SAZ CONECT CAI 4 O1 CAJ HAI HAIA CONECT CAJ 4 CAI NAX HAJ HAJA CONECT CAK 4 CAM NAX HAK HAKA CONECT CAL 4 CAN NAX HAL HALA CONECT CAM 4 CAK NAY HAM HAMA CONECT CAN 4 CAL NAY HAN HANA CONECT CAO 4 CAP NAY HAO HAOA CONECT CAP 4 CAO SAZ HAP HAPA CONECT NAX 3 CAJ CAK CAL CONECT NAY 3 CAM CAN CAO CONECT SAZ 4 OAA OAB OAG CAP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET GBH 54 HETNAM GBH 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl} HETNAM 2 GBH ethanesulfonic acid FORMUL GBH C14 H28 N2 O9 S1 RESIDUE GBI 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' I3' C4' CONECT I3' 1 C3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GBI 50 HETNAM GBI S-(3-IODOBENZYL)GLUTATHIONE FORMUL GBI C17 H22 I1 N3 O6 S1 RESIDUE GBL 12 CONECT CA 4 C CB HAC1 HAC2 CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB OD HGC1 HGC2 CONECT OD 2 C CG CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG END HET GBL 12 HETSYN GBL DIHYDROFURAN-2(3H)-ONE HETNAM GBL GAMMA-BUTYROLACTONE FORMUL GBL C4 H6 O2 RESIDUE GBN 29 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C1R H21 H22 CONECT C3 4 C1R C H31 H32 CONECT C1R 4 C2 C3 C2R C6R CONECT C2R 4 C1R C3R H2R1 H2R2 CONECT C3R 4 C2R C4R H3R1 H3R2 CONECT C4R 4 C3R C5R H4R1 H4R2 CONECT C5R 4 C4R C6R H5R1 H5R2 CONECT C6R 4 C1R C5R H6R1 H6R2 CONECT C 3 C3 OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H3R1 1 C3R CONECT H3R2 1 C3R CONECT H4R1 1 C4R CONECT H4R2 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H6R1 1 C6R CONECT H6R2 1 C6R CONECT HOA 1 OA END HET GBN 29 HETSYN GBN GABAPENTIN HETNAM GBN [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID FORMUL GBN C9 H17 N1 O2 RESIDUE GBO 70 CONECT O2 2 P1 HO2 CONECT P1 4 O2 O8 O1 O3 CONECT O8 2 P1 HO8 CONECT O1 1 P1 CONECT O3 2 P1 P2 CONECT P2 4 O3 O4 O9 O5 CONECT O4 2 P2 HO4 CONECT O9 1 P2 CONECT O5 2 P2 C1 CONECT C1 4 O5 C2 H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 N1 H10 H10A CONECT N1 3 C10 C11 HN1 CONECT C11 3 N1 O6 C12 CONECT O6 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 S1 C19 H16 CONECT S1 2 C16 C17 CONECT C17 4 S1 C18 H17 H17A CONECT C18 4 C17 C19 N3 H18 CONECT C19 4 C16 C18 N2 H19 CONECT N2 3 C19 C20 HN2 CONECT C20 3 N2 O7 N3 CONECT O7 1 C20 CONECT N3 3 C18 C20 HN3 xxCONECT HO2 1 O2 xxCONECT HO8 1 O8 xxCONECT HO4 1 O4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN3 1 N3 END HET GBO 70 HETSYN GBO Biotin-GPP HETNAM GBO (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro HETNAM 2 GBO -1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6 HETNAM 3 GBO -dien-1-yl trihydrogen diphosphate FORMUL GBO C20 H35 N3 O9 P2 S1 RESIDUE GBP 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT NE2 3 OF2 CD2 CG2 CONECT OF2 2 NE2 HOF2 CONECT CD2 4 SG2 NE2 OZ1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 NE2 CL1 CL2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 BR CONECT BR 1 CZ CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HOF2 1 OF2 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 END HET GBP 54 HETNAM GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GBP C17 H23 Br1 N4 O8 S1 RESIDUE GBR 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT BRB 1 C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H14 CONECT O1B 2 PB H15 CONECT O1G 2 PG H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H17 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB BRB PG H3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H14 1 O1A xxCONECT H15 1 O1B xxCONECT H16 1 O1G xxCONECT H17 1 O2G END HET GBR 49 HETNAM GBR 5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)ph HETNAM 2 GBR osphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine FORMUL GBR C11 H17 Br1 N5 O12 P3 RESIDUE GBS 22 CONECT CD 3 OD C1 OXT CONECT OD 1 CD CONECT C1 3 CD C21 C22 CONECT C21 3 C1 C31 H21 CONECT C22 3 C1 C32 H22 CONECT C31 3 C21 C4 H31 CONECT C32 3 C22 C4 H32 CONECT C4 3 C31 C32 NE CONECT NE 3 C4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT OXT 2 CD HXT CONECT H21 1 C21 CONECT H22 1 C22 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HXT 1 OXT END HET GBS 22 HETNAM GBS 4-GUANIDINOBENZOIC ACID FORMUL GBS C8 H9 N3 O2 RESIDUE GBX 70 CONECT O2 1 C2 CONECT C1 3 CA1 O11 O12 CONECT C2 3 O2 N3 CA2 CONECT C3 3 CA3 O31 O32 CONECT N1 3 CA1 HN11 HN12 CONECT C7 3 O7 C8 C2' CONECT N2 3 CD1 CA2 HN2 CONECT N3 3 C2 CA3 HN3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 N2 CG1 OE1 CONECT OE1 1 CD1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C10 CONECT CA3 4 C3 N3 HA31 HA32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT O7 1 C7 CONECT C8 3 C7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 SG2 C9 C3' H10 CONECT C1' 3 C2' C11 H1' CONECT C2' 3 C7 C1' C3' CONECT C3' 3 C10 C2' C13 CONECT C4' 3 C5' C13 H4' CONECT C5' 3 C4' C16 H5' CONECT C6' 3 C7' C16 H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C18 H8' CONECT C9' 3 C9A C18 H9' CONECT C9A 3 C9' C11 H9A CONECT C11 3 C1' C9A C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C3' C4' C12 CONECT C16 3 C5' C6' C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8' C9' C17 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H9A 1 C9A END HET GBX 70 HETSYN GBX GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE HETNAM GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8 HETNAM 2 GBX -DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFA HETNAM 3 GBX NYL)-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL GBX C30 H27 N3 O9 S1 RESIDUE GC1 22 CONECT O4 2 C4 HO4 CONECT C1 4 C2 O5 H1 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C1 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6A 1 O6A END HET GC1 22 HETNAM GC1 2,6-ANHYDRO-L-GULONIC ACID FORMUL GC1 C6 H10 O6 RESIDUE GC2 34 CONECT O1 1 C8 CONECT C8 3 O1 C10 N2 CONECT C10 4 C8 H101 H102 H103 CONECT N2 3 C8 C2 H2 CONECT C2 4 N2 C3 C1 HA CONECT C3 4 C2 O4 C4 H3 CONECT O4 2 C3 H4 CONECT C4 4 C3 O2 C5 HB CONECT O2 2 C4 HC CONECT C1 4 C2 N1 H11C H12C CONECT N1 3 C1 C5 C9 CONECT C5 4 C4 N1 C6 H5 CONECT C9 4 N1 C7 H91C H92C CONECT C7 4 C9 C6 H71C H72C CONECT C6 4 C5 C7 O3 H6 CONECT O3 2 C6 HD CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 O4 CONECT HB 1 C4 CONECT HC 1 O2 CONECT H5 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HD 1 O3 END HET GC2 34 HETSYN GC2 N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN HETSYN 2 GC2 -6-YL]ACETAMIDE HETNAM GC2 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE FORMUL GC2 C10 H18 N2 O4 RESIDUE GC3 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 N2 O1 CONECT C8 4 C7 O10 H81C H82C CONECT N2 2 C2 C7 CONECT O1 2 C1 C7 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O10 2 C8 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H10 1 O10 END HET GC3 28 HETNAM GC3 (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETR HETNAM 2 GC3 AHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL FORMUL GC3 C8 H13 N1 O6 RESIDUE GC4 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOB 1 O6B CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET GC4 22 HETNAM GC4 4-DEOXY-D-GLUCURONIC ACID FORMUL GC4 C6 H10 O6 RESIDUE GC7 34 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 NH1 NH2 H9 CONECT NH1 3 C9 HH11 HH12 CONECT NH2 3 C9 HH21 HH22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET GC7 34 HETNAM GC7 1-GUANIDINIUM-7-AMINOHEPTANE FORMUL GC7 C8 H22 N4 RESIDUE GCA 50 CONECT C1 3 C2 C6 CG CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 CP CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 CQ CONECT C6 3 C1 C5 H61 CONECT CP 4 C3 HP1 HP2 HP3 CONECT CQ 4 C5 HQ1 HQ2 HQ3 CONECT CG 4 C1 C7 HG1 HG2 CONECT C7 3 CG C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI HF1 CONECT CH 4 CF HH1 HH2 HH3 CONECT CI 4 CF HI1 HI2 HI3 CONECT C11 3 C12 O11 N10 CONECT O11 1 C11 CONECT N8 3 C7 C9 CA CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C11 C9 HN1 CONECT CA 4 N8 OB HA1 HA2 CONECT OB 2 CA CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 4 CC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HP3 1 CP CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HG1 1 CG CONECT HG2 1 CG CONECT HF1 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI CONECT HN1 1 N10 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET GCA 50 HETSYN GCA GCA-186 HETNAM GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURAC HETNAM 2 GCA IL FORMUL GCA C19 H26 N2 O3 RESIDUE GCD 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B CONECT H4 1 C4 END HET GCD 20 HETNAM GCD 4,5-DEHYDRO-D-GLUCURONIC ACID FORMUL GCD C6 H8 O6 RESIDUE GCG 97 CONECT C1 3 CA1 O11 O21 CONECT CA1 4 C1 CB1 N1 HA1 CONECT O11 2 C1 HO11 CONECT O21 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT N1 3 CA1 HN11 HN12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OD1 N2 CONECT OD1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1S CONECT O3 1 C3 CONECT N1S 3 C3 C2S HNS1 CONECT C2S 4 N1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S N6S H5S1 H5S2 CONECT C7S 4 N6S C8S H7S1 H7S2 CONECT N6S 3 C5S C7S HNS6 CONECT C8S 4 C7S C9S H8S1 H8S2 CONECT C9S 4 C8S N11 H9S1 H9S2 CONECT N11 3 C9S C5 H10S CONECT C5 3 N11 CA5 O5 CONECT N5 3 CA5 C6 H5 CONECT CA5 4 C5 N5 HA51 HA52 CONECT O5 1 C5 CONECT C6 3 N5 CA6 O6 CONECT N6 3 CA6 CD7 H6 CONECT CA6 4 C6 N6 CB6 HA6 CONECT O6 1 C6 CONECT CB6 4 CA6 SG6 HB61 HB62 CONECT SG6 2 CB6 HG6 CONECT CD7 3 N6 CG7 OD7 CONECT C7 3 CA7 O17 O27 CONECT CA7 4 C7 CB7 N7 HA7 CONECT O17 2 C7 HO17 CONECT O27 1 C7 CONECT CB7 4 CA7 CG7 HB71 HB72 CONECT N7 3 CA7 HN71 HN72 CONECT CG7 4 CD7 CB7 HG71 HG72 CONECT OD7 1 CD7 CONECT HA1 1 CA1 CONECT HO11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HNS1 1 N1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H7S1 1 C7S CONECT H7S2 1 C7S CONECT HNS6 1 N6S CONECT H8S1 1 C8S CONECT H8S2 1 C8S CONECT H9S1 1 C9S CONECT H9S2 1 C9S CONECT H10S 1 N11 CONECT H5 1 N5 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG6 1 SG6 CONECT HA7 1 CA7 CONECT HO17 1 O17 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HG71 1 CG7 CONECT HG72 1 CG7 END HET GCG 97 HETSYN GCG TRYPANOTHIONE HETNAM GCG BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE FORMUL GCG C27 H49 N9 O10 S2 RESIDUE GCH 76 CONECT C 4 O C1 C5 H12 CONECT O 2 C H1 CONECT C1 4 C C2 H10 H11 CONECT C2 4 C1 C3 C7 H9 CONECT C3 4 C2 C4 C6 C10 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C C4 H2 H3 CONECT C6 4 C3 H6 H7 H8 CONECT C7 4 C2 C8 H17 H18 CONECT C8 4 C7 O1 C9 H16 CONECT O1 2 C8 H13 CONECT C9 4 C8 C10 C14 H15 CONECT C10 4 C3 C9 C11 H14 CONECT C11 4 C10 C12 H41 H42 CONECT C12 4 C11 C13 O3 H40 CONECT C13 4 C12 C14 C17 C23 CONECT C14 4 C9 C13 C15 H35 CONECT C15 4 C14 C16 H33 H34 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C13 C16 C18 H30 CONECT C18 4 C17 C19 C20 H29 CONECT C19 4 C18 H19 H20 H21 CONECT C20 4 C18 C21 H27 H28 CONECT C21 4 C20 C22 H25 H26 CONECT C22 3 C21 N O2 CONECT N 3 C22 CA H24 CONECT CA 4 N C24 H22 H23 CONECT O2 1 C22 CONECT C23 4 C13 H36 H37 H38 CONECT O3 2 C12 H39 CONECT C24 3 CA O4 O5 CONECT O4 2 C24 H43 CONECT O5 1 C24 CONECT H12 1 C CONECT H1 1 O CONECT H10 1 C1 CONECT H11 1 C1 CONECT H9 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H16 1 C8 CONECT H13 1 O1 CONECT H15 1 C9 CONECT H14 1 C10 CONECT H41 1 C11 CONECT H42 1 C11 CONECT H40 1 C12 CONECT H35 1 C14 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H30 1 C17 CONECT H29 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H24 1 N CONECT H22 1 CA CONECT H23 1 CA CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 O3 CONECT H43 1 O4 END HET GCH 76 HETSYN GCH N-CHOLYLGLYCINE HETNAM GCH GLYCOCHOLIC ACID FORMUL GCH C26 H43 N1 O6 RESIDUE GCK 58 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C14 H4 CONECT C5 3 C6 C4 O8 CONECT O8 2 C5 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O15 CONECT C14 3 N4 C9 C13 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N20 N21 CONECT N20 3 C19 H201 H202 CONECT N21 3 C19 H211 H212 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H6 1 C6 CONECT H4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' xxCONECT HOP3 1 O3P END HET GCK 58 HETNAM GCK PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D- HETNAM 2 GCK ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOO HETNAM 3 GCK XAZIN-2-ONE]-5'-ESTER FORMUL GCK C18 H24 N6 O9 P1 1+ RESIDUE GCL 46 CONECT C1 4 C2 C1' H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C1' 4 C1 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET GCL 46 HETNAM GCL 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE FORMUL GCL C14 H29 N1 O2 RESIDUE GCM 12 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET GCM 12 HETNAM GCM GLYCYLMETHYLENE GROUP FORMUL GCM C3 H7 N1 O1 RESIDUE GCN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GCN 24 HETNAM GCN 3-DEOXY-D-GLUCOSAMINE FORMUL GCN C6 H13 N1 O4 RESIDUE GCO 25 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET GCO 25 HETNAM GCO GLUCONIC ACID FORMUL GCO C6 H12 O7 RESIDUE GCP 50 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G CONECT H3B1 1 C3B CONECT H3B2 1 C3B xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GCP 50 HETNAM GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL GCP C11 H18 N5 O13 P3 RESIDUE GCQ 39 CONECT O3B 2 PB H3B CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' F1 C1' F2 CONECT F1 1 C2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT F2 1 C2' xxCONECT H3B 1 O3B xxCONECT H1B 1 O1B xxCONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET GCQ 39 HETSYN GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIF HETSYN 2 GCQ LUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN HETSYN 3 GCQ DIPHOSPHATE HETNAM GCQ GEMCITABINE DIPHOSPHATE FORMUL GCQ C9 H13 F2 N3 O10 P2 RESIDUE GCR 95 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 C36 N5 O3 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 C35 N6 O6 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 C37 N8 O8 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 C38 N2 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H141 H142 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H171 H172 CONECT C18 4 C10 C25 H181 H182 CONECT C21 4 C13 C27 H211 H212 CONECT C24 4 C16 C29 H241 H242 CONECT C25 4 C18 C30 H251 H252 CONECT C27 4 C21 C32 H271 H272 CONECT C29 4 C24 C34 H291 H292 CONECT C30 4 C25 N5 H301 H302 CONECT C32 4 C27 N6 H321 H322 CONECT C34 4 C29 N8 H341 H342 CONECT C35 4 C6 H351 H352 H353 CONECT C36 4 C3 H361 H362 H363 CONECT C37 4 C9 H371 H372 H373 CONECT C38 4 C11 O18 H381 H382 CONECT N1 3 C4 C10 HN1 CONECT N2 3 C5 C11 HN2 CONECT N3 3 C7 C13 HN3 CONECT N4 3 C8 C16 HN4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 HN7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 HN9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 GA CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 GA CONECT O7 1 C7 CONECT O8 2 C9 GA CONECT O10 2 GA N5 CONECT O11 2 GA N6 CONECT O14 2 GA N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H18 1 O18 END HET GCR 95 HETNAM GCR GALLICHROME FORMUL GCR C28 H44 Ga1 N9 O13 RESIDUE GCS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT O3 2 C3 H32 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT H32 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GCS 25 HETSYN GCS 2-AMINO-2-DEOXY-D-GLUCOSE HETNAM GCS D-GLUCOSAMINE FORMUL GCS C6 H13 N1 O5 RESIDUE GCT 21 CONECT C1 4 C2 O5 HC11 HC12 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HO6 CONECT O5 2 C1 C5 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO6 1 O6B END HET GCT 21 HETNAM GCT 4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID FORMUL GCT C6 H10 O5 RESIDUE GCU 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET GCU 23 HETNAM GCU D-GLUCURONIC ACID FORMUL GCU C6 H10 O7 RESIDUE GCV 26 CONECT C7 4 O4 H71 H72 H73 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C7 C4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B END HET GCV 26 HETNAM GCV 4-O-METHYL-ALPHA-D-GLUCURONIC ACID FORMUL GCV C7 H12 O7 RESIDUE GCW 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT C7 4 O4 H71 H72 H73 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B END HET GCW 26 HETNAM GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID FORMUL GCW C7 H12 O7 RESIDUE GCY 150 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C37 HN1 CONECT O1 2 C16 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C18 C19 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C21 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C19 C20 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C22 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O1 C15 C17 H16 CONECT O16 2 C35 HO16 CONECT C17 4 N1 C16 C18 H17 CONECT O17 2 C36 HO17 CONECT C18 4 O2 C17 H18 H18A CONECT O18 1 C37 CONECT C19 4 O2 O4 C36 H19 CONECT C20 4 O4 C21 C22 H20 CONECT C21 4 O3 C20 H21 H21A CONECT C22 4 O5 C20 C35 H22 CONECT C35 4 O16 C22 C36 H35 CONECT C36 4 O17 C19 C35 H36 CONECT C37 3 N1 O18 C38 CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 CAJ H44 H44A CONECT CAJ 4 C44 CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX HAY HAYA HAYB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAMA 1 CAM CONECT HANA 1 CAN CONECT HAPA 1 CAP CONECT HAQA 1 CAQ CONECT HATA 1 CAT CONECT HAUA 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET GCY 150 HETSYN GCY beta-Galactosylceramide, Ceramide beta-D-galactoside HETNAM GCY N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyocta HETNAM 2 GCY dec-4-en-2-yl]tetracosanamide FORMUL GCY C48 H93 N1 O8 RESIDUE GD 1 END HET GD 1 HETNAM GD GADOLINIUM ATOM FORMUL GD Gd1 RESIDUE GD1 20 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C77 C8 CONECT C77 3 C7 N77 H1 CONECT N77 2 C77 H2 CONECT N1 3 C6 C2 H3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H4 H5 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C4 C8 H6 CONECT C8 3 C7 N9 H7 CONECT H1 1 C77 CONECT H2 1 N77 CONECT H3 1 N1 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 N9 CONECT H7 1 C8 END HET GD1 20 HETSYN GD1 7-cyano-7-deazaguanine, bound form HETNAM GD1 2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3- HETNAM 2 GD1 d]pyrimidin-4-one FORMUL GD1 C7 H7 N5 O1 RESIDUE GD3 1 END HET GD3 1 HETNAM GD3 GADOLINIUM ION FORMUL GD3 Gd1 3+ RESIDUE GD7 27 CONECT C1 4 C6 H11 H12 H13 CONECT C2 4 C6 H21 H22 H23 CONECT C3 4 C6 H31 H32 H33 CONECT C4 4 C5 H41 H42 H43 CONECT C5 4 C4 C6 OH H5 CONECT C6 4 C1 C2 C3 C5 CONECT C7 4 P1 H71 H72 H73 CONECT OH 2 C5 P1 CONECT P1 4 C7 OH O11 HP1 CONECT O11 1 P1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HP1 1 P1 END HET GD7 27 HETNAM GD7 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE FORMUL GD7 C7 H17 O2 P1 RESIDUE GD8 27 CONECT C7 4 C4 H7 H7A H7B CONECT C4 4 C7 C6 C5 C2 CONECT C6 4 C4 H6 H6A H6B CONECT C5 4 C4 H5 H5A H5B CONECT C2 4 C4 C3 O2 H2 CONECT C3 4 C2 H3 H3A H3B CONECT O2 2 C2 P CONECT P 4 O2 C1 O1 H1P CONECT C1 4 P H1 H1A H1B CONECT O1 1 P CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H1P 1 P END HET GD8 27 HETNAM GD8 (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE FORMUL GD8 C7 H17 O2 P1 RESIDUE GD9 62 CONECT O3 2 C15 C16 CONECT C4 3 N2 N3 C1 CONECT C5 3 C6 C7 S1 CONECT C6 3 C5 C2 H6 CONECT N1 2 C2 C3 CONECT C7 4 C5 N4 H7 H7A CONECT C8 3 C3 C18 C22 CONECT N2 2 C4 C3 CONECT C9 4 C10 N4 H9 H9A CONECT C10 4 C9 N5 H10 H10A CONECT C11 4 C12 N5 H11 H11A CONECT C12 4 C11 N4 H12 H12A CONECT N3 3 C4 C14 C17 CONECT C13 4 S2 H13 H13A H13B CONECT C14 4 N3 C15 H14 H14A CONECT C15 4 O3 C14 H15 H15A CONECT N4 3 C7 C9 C12 CONECT O2 1 S2 CONECT S2 4 C13 O2 O1 N5 CONECT O1 1 S2 CONECT N5 3 C10 C11 S2 CONECT S1 2 C5 C1 CONECT C2 3 C6 N1 C1 CONECT C1 3 C4 S1 C2 CONECT C3 3 N1 C8 N2 CONECT C18 3 C8 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N6 C22 CONECT N6 3 C21 N7 HN6 CONECT C22 3 C8 C21 C23 CONECT C23 3 C22 N7 H23 CONECT N7 2 N6 C23 CONECT C16 4 O3 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN6 1 N6 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET GD9 62 HETNAM GD9 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-y HETNAM 2 GD9 l]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine FORMUL GD9 C23 H27 N7 O3 S2 RESIDUE GDA 25 CONECT C1 4 C2 O5 O1 HA_1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 HB CONECT C4 4 C3 C5 N4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT N4 3 C4 H4N1 H4N2 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT HA_1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HC 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H6 1 O6 CONECT H1 1 O1 END HET GDA 25 HETNAM GDA 4-DEOXY-4-AMINO-BETA-D-GLUCOSE FORMUL GDA C6 H13 N1 O5 RESIDUE GDB 51 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C1' 3 SG2 C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' O41 O42 CONECT O41 1 N4' CONECT O42 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GDB 51 HETNAM GDB 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE FORMUL GDB C16 H19 N5 O10 S1 RESIDUE GDC 64 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 4 C2A O1 O5 HC CONECT C2A 4 C1 C3 O2 H2A CONECT C3 4 C2A C4A O3 H3 CONECT C4A 4 C3 C5A O4 H4A CONECT C5A 4 C4A C6A O5 H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1 2 C1 P1 CONECT O2 2 C2A H2 CONECT O3 2 C3 HD CONECT O4 2 C4A H4 CONECT O5 2 C1 C5A CONECT O6A 2 C6A H6A CONECT P1 4 O2P O1 O1X O2X CONECT O1X 2 P1 H1PA CONECT O2X 1 P1 xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HC 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H2 1 O2 CONECT HD 1 O3 CONECT H4 1 O4 CONECT H6A 1 O6A xxCONECT H1PA 1 O1X END HET GDC 64 HETNAM GDC GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE FORMUL GDC C16 H25 N5 O16 P2 RESIDUE GDD 64 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O1B 2 PB C11 CONECT C11 4 O1B O51 C21 H11 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H51 CONECT C61 4 C51 O6A H611 H612 CONECT O6A 2 C61 H6A CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HC CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HD CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 HE CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H11 1 C11 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H6A 1 O6A CONECT H21 1 C21 CONECT HC 1 O21 CONECT H31 1 C31 CONECT HD 1 O31 CONECT H41 1 C41 CONECT HE 1 O41 END HET GDD 64 HETNAM GDD GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE FORMUL GDD C16 H25 N5 O16 P2 RESIDUE GDE 18 CONECT OAA 2 CAH HOAA CONECT OAB 1 CAH CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT OAE 2 CAL HOAE CONECT CAF 3 CAI CAK HAF CONECT CAG 3 CAJ CAK HAG CONECT CAH 3 OAA OAB CAK CONECT CAI 3 OAC CAF CAL CONECT CAJ 3 OAD CAG CAL CONECT CAK 3 CAF CAG CAH CONECT CAL 3 OAE CAI CAJ CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET GDE 18 HETSYN GDE Gallate HETNAM GDE 3,4,5-trihydroxybenzoic acid FORMUL GDE C7 H6 O5 RESIDUE GDL 28 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N1 3 C2 C7 HB CONECT O1 1 C1 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HB 1 N1 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET GDL 28 HETNAM GDL 2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE FORMUL GDL C8 H13 N1 O6 RESIDUE GDM 80 CONECT O1 1 C1 CONECT O2 2 C6 C23 CONECT O3 2 C7 C24 CONECT O4 1 C24 CONECT O5 2 C11 HO5 CONECT O6 2 C12 C27 CONECT O7 2 C17 C29 CONECT O8 1 C18 CONECT O9 1 C21 CONECT N1 3 C1 C20 HN1 CONECT N2 3 C24 HN21 HN22 CONECT C1 3 O1 N1 C2 CONECT C2 3 C1 C3 C22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 O2 C5 C7 H6 CONECT C7 4 O3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 O5 C10 C12 H11 CONECT C12 4 O6 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 O7 C16 C18 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 O9 C16 C20 CONECT C22 4 C2 H221 H222 H223 CONECT C23 4 O2 H231 H232 H233 CONECT C24 3 O3 O4 N2 CONECT C25 4 C8 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 O6 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O7 H291 H292 H293 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET GDM 80 HETNAM GDM GELDANAMYCIN FORMUL GDM C29 H40 N2 O9 RESIDUE GDN 51 CONECT N1 3 CA1 HN1 HN2A CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C1' 3 SG2 C2' C6' CONECT C2' 3 C1' C3' N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N2' 3 C2' O2A O2B CONECT O2A 1 N2' CONECT O2B 1 N2' CONECT N4' 3 C4' O4A O4B CONECT O4A 1 N4' CONECT O4B 1 N4' CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GDN 51 HETNAM GDN GLUTATHIONE S-(2,4 DINITROBENZENE) FORMUL GDN C16 H19 N5 O10 S1 RESIDUE GDO 37 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT N1 3 C6 C2 H1 CONECT C8 3 N9 N7 H2 CONECT N2 3 C2 H3 H4 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H5 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H9 H10 CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N2 N3 CONECT OP3 2 P H14 CONECT H1 1 N1 CONECT H2 1 C8 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 OP2 CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' xxCONECT H14 1 OP3 END HET GDO 37 HETNAM GDO 3'-deoxy-guanosine 5'-monophosphate FORMUL GDO C10 H14 N5 O7 P1 RESIDUE GDP 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GDP 43 HETNAM GDP GUANOSINE-5'-DIPHOSPHATE FORMUL GDP C10 H15 N5 O11 P2 RESIDUE GDR 63 CONECT PB 4 O3A O1B O2B O3B CONECT O3A 2 PB PA CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5' H5'' CONECT C4D 4 C5D O4D C3D H4' CONECT O4D 2 C4D C1D CONECT C1D 4 O4D N9 C2D H1' CONECT N9 3 C1D C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2D 4 C1D O2D C3D H2' CONECT O2D 2 C2D HO2A CONECT C3D 4 C4D C2D O3D H3' CONECT O3D 2 C3D HO3A CONECT C1' 4 O3B C2' O5' HC1' CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' HC5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' HC61 HC62 HC63 xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5' 1 C5D CONECT H5'' 1 C5D CONECT H4' 1 C4D CONECT H1' 1 C1D CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2D CONECT HO2A 1 O2D CONECT H3' 1 C3D CONECT HO3A 1 O3D CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' CONECT HC5' 1 C5' CONECT HC61 1 C6' CONECT HC62 1 C6' CONECT HC63 1 C6' END HET GDR 63 HETNAM GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE FORMUL GDR C16 H25 N5 O15 P2 RESIDUE GDS 72 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 OE3 OE4 CONECT OE3 1 C3 CONECT OE4 2 C3 HO4 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 OE5 OE6 CONECT OE5 1 C4 CONECT OE6 2 C4 HO6 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE7 OE8 CONECT OE7 1 C6 CONECT OE8 2 C6 HO8 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO4 1 OE4 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HO6 1 OE6 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO8 1 OE8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 END HET GDS 72 HETNAM GDS OXIDIZED GLUTATHIONE DISULFIDE FORMUL GDS C20 H32 N6 O12 S2 RESIDUE GDT 81 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT O37 1 C12 CONECT C12 3 C1 O37 N13 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C34 C15 H14 CONECT C34 4 C14 C36 O35 H34 CONECT C36 4 C34 H36 H36A H36B CONECT O35 2 C34 HO35 CONECT C15 3 C14 O33 N16 CONECT O33 1 C15 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C31 C18 H17 CONECT C31 3 C17 O32 N30 CONECT O32 1 C31 CONECT N30 3 C31 C28 HN30 CONECT C28 4 N30 C29 C27 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 O25 N23 CONECT O25 1 C24 CONECT N23 3 C24 C22 HN23 CONECT C22 4 N23 C21 H22 H22A CONECT C21 4 C22 C19 H21 H21A CONECT C19 4 C21 O20 C18 H19 CONECT O20 2 C19 HO20 CONECT C18 4 C17 C19 H18 H18A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HO35 1 O35 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT HN30 1 N30 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HN23 1 N23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET GDT 81 HETSYN GDT Glidobactin A HETNAM GDT (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydr HETNAM 2 GDT oxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]am HETNAM 3 GDT ino]-1-oxobutan-2-yl]dodeca-2,4-dienamide FORMUL GDT C27 H44 N4 O6 RESIDUE GDU 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET GDU 60 HETSYN GDU UDP-D-GALACTOPYRANOSE HETNAM GDU GALACTOSE-URIDINE-5'-DIPHOSPHATE FORMUL GDU C15 H24 N2 O17 P2 RESIDUE GDV 47 CONECT O1 1 C10 CONECT C10 3 O1 C12 N4 CONECT C12 4 C10 H121 H122 H123 CONECT N4 3 C10 C2 H4 CONECT C2 4 N4 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 HB CONECT O4 2 C4 HC CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O5 H6C1 H6C2 CONECT O5 2 C6 HD CONECT C1 3 C2 N1 N2 CONECT N1 3 C5 C1 C7 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 N2 C9 CONECT N2 3 C1 C8 HE CONECT C9 3 C8 O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C11 HF CONECT C11 3 N3 C17 C13 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C11 C14 H13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H4 1 N4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT HB 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HD 1 O5 CONECT H7 1 C7 CONECT HE 1 N2 CONECT HF 1 N3 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET GDV 47 HETNAM GDV (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYM HETNAM 2 GDV ETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYR HETNAM 3 GDV IDINE-2-CARBOXAMIDE FORMUL GDV C17 H21 N4 O5 1+ RESIDUE GDX 63 CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 HN1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1D CONECT C1D 4 N9 C2D O4D H1' CONECT C2D 4 C1D O2D C3D H2' CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3' CONECT O3D 2 C3D HO3A CONECT C4D 4 C3D O4D C5D H4' CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H5'2 H5'1 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT O1B 2 PB C1' CONECT C1' 4 O1B O5' C2' HC1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' HC5' CONECT C6' 3 C5' O6A O6B CONECT O6A 1 C6' CONECT O6B 2 C6' HO6B CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C5' C3' O4' HC4' CONECT O4' 2 C4' HO4' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1D CONECT H2' 1 C2D CONECT HO2A 1 O2D CONECT H3' 1 C3D CONECT HO3A 1 O3D CONECT H4' 1 C4D CONECT H5'2 1 C5D CONECT H5'1 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT HC1' 1 C1' CONECT HC5' 1 C5' CONECT HO6B 1 O6B CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' END HET GDX 63 HETNAM GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRAN HETNAM 2 GDX OSYL ESTER FORMUL GDX C16 H23 N5 O17 P2 RESIDUE GE1 24 CONECT C5 4 O C4 C6 H5 CONECT O 2 C5 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 H41 H42 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 HN11 HN12 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET GE1 24 HETNAM GE1 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE FORMUL GE1 C6 H14 N2 O2 RESIDUE GE2 23 CONECT C5 4 C C4 N6 H5 CONECT C 4 C5 C1 H1A H2 CONECT C1 4 C N1 C2 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O32 C4 H3 CONECT O32 2 C3 HOW CONECT C4 4 C5 C3 H41 H42 CONECT N6 3 C5 HN61 HN62 CONECT H5 1 C5 CONECT H1A 1 C CONECT H2 1 C CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HOW 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET GE2 23 HETNAM GE2 3,5-DIAMINO-CYCLOHEXANOL FORMUL GE2 C6 H14 N2 O1 RESIDUE GE3 27 CONECT C 4 C1 O3 H1 H2A CONECT C1 4 C O11 C2 C41 CONECT O11 2 C1 HOB CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 OH H3 CONECT C4 4 C3 O4 O3 H4 CONECT O4 2 C4 HO4 CONECT O3 2 C C4 CONECT OH 2 C3 HOH CONECT N1 3 C2 C31 HN1 CONECT C31 4 N1 H311 H312 H313 CONECT C41 4 C1 H411 H412 H413 CONECT H1 1 C CONECT H2A 1 C CONECT HOB 1 O11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HOH 1 OH CONECT HN1 1 N1 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET GE3 27 HETNAM GE3 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL GE3 C7 H15 N1 O4 RESIDUE GEE 16 CONECT C 3 O O1 CA CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 O1 C2 H1A H1B CONECT O1 2 C C1 CONECT C2 4 C1 H2A H2B H2C CONECT CA 4 C N HA2 HA3 CONECT H 1 N CONECT H2 1 N CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H2C 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA END HET GEE 16 HETNAM GEE ethyl glycinate FORMUL GEE C4 H9 N1 O2 RESIDUE GEG 20 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT C1 4 C1' C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT N3 3 C3 H3N1 H3N2 CONECT H2' 1 O2' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET GEG 20 HETNAM GEG (4E)-4-AMINOHEX-4-ENOIC ACID FORMUL GEG C6 H11 N1 O2 RESIDUE GEK 52 CONECT C 3 O CA OXT CONECT N 4 CA HN HNA H22 CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 3 CE CG C5' CONECT CE 4 SD CZ HE HEA CONECT CG 4 CB SD HG HGA CONECT CZ 3 CE OZ1 OZ2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT OXT 1 C CONECT OZ1 1 CZ CONECT OZ2 1 CZ CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H22 1 N END HET GEK 52 HETSYN GEK CARBOXY-S-ADENOSYLMETHIONINE HETNAM GEK (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-d HETNAM 2 GEK ihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl) HETNAM 3 GEK sulfonio]-2-ammoniobutanoate FORMUL GEK C16 H22 N6 O7 S1 RESIDUE GEL 76 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT P2 4 O2 O1P O2P C22 CONECT O1P 1 P2 CONECT O2P 2 P2 HOP2 CONECT C22 4 P2 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 P3 CONECT P3 4 O3 O3P O4P O5P CONECT O3P 1 P3 CONECT O4P 2 P3 HOP4 CONECT O5P 2 P3 C31 CONECT C31 4 O5P C32 H311 H312 CONECT C32 4 C31 N3 H321 H322 CONECT N3 3 C32 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 xxCONECT HOP2 1 O2P CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOP4 1 O4P CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GEL 76 HETNAM GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANO HETNAM 2 GEL LAMINE FORMUL GEL C20 H45 N1 O8 P2 RESIDUE GEM 28 CONECT C8 4 S7 C9 C10 HC8 CONECT S7 2 C8 C6 CONECT C6 4 S7 C5 HC61 HC62 CONECT C5 4 C6 N3 HC51 HC52 CONECT N3 3 C5 C1 HN3 CONECT C1 3 N3 N4 N2 CONECT N4 3 C1 HN41 HN42 CONECT N2 2 C1 HN21 CONECT C9 3 C8 O14 O15 CONECT O14 2 C9 HO41 CONECT O15 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 HO31 CONECT HC8 1 C8 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HO41 1 O14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO31 1 O13 END HET GEM 28 HETSYN GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERC HETSYN 2 GEM APTOSUCCINIC ACID; GEMSA HETNAM GEM (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID FORMUL GEM C7 H13 N3 O4 S1 RESIDUE GEN 30 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 O9 H8 CONECT O9 2 C8 C10 CONECT C10 3 C1 C5 O9 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O14 C15 CONECT O14 2 C14 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 END HET GEN 30 HETSYN GEN 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE HETSYN 2 GEN ; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL HETNAM GEN GENISTEIN FORMUL GEN C15 H10 O5 RESIDUE GEO 29 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' F1 F2 C3' CONECT F1 1 C2' CONECT F2 1 C2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H3' 1 C3' CONECT H1 1 O3' END HET GEO 29 HETSYN GEO 2',2'-DIFLUORODEOXYCYTIDINE HETNAM GEO GEMCITABINE FORMUL GEO C9 H11 F2 N3 O4 RESIDUE GEP 53 CONECT N1 4 C2 C6 C7 C8 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 C17 HN6 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO3 1 O23 END HET GEP 53 HETNAM GEP N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM HETNAM 2 GEP ION FORMUL GEP C19 H29 N2 O3 1+ RESIDUE GEQ 53 CONECT C1A 3 C2A C6A H1A CONECT C2A 3 C1A C3A C1B CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A N9A CONECT C6A 3 C1A C5A C7A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A N9A H8A CONECT N9A 3 C5A C8A H9A CONECT C1B 3 C2A O2B N1C CONECT O2B 1 C1B CONECT N1C 3 C1B C2C C6C CONECT C2C 4 N1C C3C H2C1 H2C2 CONECT C3C 4 C2C N4C H3C1 H3C2 CONECT N4C 3 C3C C5C C1D CONECT C5C 4 N4C C6C H5C1 H5C2 CONECT C6C 4 N1C C5C H6C1 H6C2 CONECT C1D 4 N4C C1E C1F H1D CONECT C1E 3 C1D C2E C6E CONECT C2E 3 C1E C3E H2E CONECT C3E 3 C2E C4E H3E CONECT C4E 3 C3E C5E H4E CONECT C5E 3 C4E C6E H5E CONECT C6E 3 C1E C5E C6F CONECT C1F 3 C1D C2F C6F CONECT C2F 3 C1F C3F H2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C6E C1F C5F CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 N9A CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H1D 1 C1D CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F END HET GEQ 53 HETSYN GEQ GENZ-10850 HETNAM GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDO HETNAM 2 GEQ LE FORMUL GEQ C26 H23 N3 O1 RESIDUE GER 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET GER 54 HETNAM GER GERAN-8-YL GERAN FORMUL GER C20 H34 RESIDUE GET 74 CONECT C11 4 O11 C21 O51 H111 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H311 CONECT O31 2 C31 H31 CONECT C41 4 C31 O41 C51 H411 CONECT O41 2 C41 H41 CONECT C51 4 C41 O51 C61 H511 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 C71 H611 CONECT O61 2 C61 H61 CONECT C71 4 C61 H711 H712 H713 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H421 CONECT C52 4 C42 O52 C62 H521 CONECT O52 2 C52 H52 CONECT C62 4 C12 C52 O62 H621 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H131 CONECT C23 4 C13 O23 C33 H231 CONECT O23 2 C23 H23 CONECT C33 4 C23 N33 C43 H331 CONECT N33 3 C33 C93 H33 CONECT C93 4 N33 H931 H932 H933 CONECT C43 4 C33 O43 C83 C53 CONECT O43 2 C43 H43 CONECT C83 4 C43 H831 H832 H833 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C13 C53 CONECT H111 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H31 1 O31 CONECT H411 1 C41 CONECT H41 1 O41 CONECT H511 1 C51 CONECT H611 1 C61 CONECT H61 1 O61 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H421 1 C42 CONECT H521 1 C52 CONECT H52 1 O52 CONECT H621 1 C62 CONECT H131 1 C13 CONECT H231 1 C23 CONECT H23 1 O23 CONECT H331 1 C33 CONECT H33 1 N33 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H43 1 O43 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H531 1 C53 CONECT H532 1 C53 END HET GET 74 HETSYN GET G418 HETNAM GET GENETICIN FORMUL GET C20 H40 N4 O10 RESIDUE GF1 32 CONECT O10 1 C7 CONECT C7 3 O10 N8 C2 CONECT N8 3 C7 C12 C9 CONECT C12 4 N8 C14 C13 H12 CONECT C14 3 C12 O16 O15 CONECT O16 2 C14 HO16 CONECT O15 1 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C9 C4 H3 CONECT C9 3 N8 C3 O11 CONECT O11 1 C9 CONECT C1 4 C2 C6 C17 H1 CONECT C6 4 C1 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C17 4 C1 C4 H17 H17A CONECT C4 4 C3 C5 C17 H4 CONECT H12 1 C12 CONECT HO16 1 O16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H4 1 C4 END HET GF1 32 HETNAM GF1 (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-metha HETNAM 2 GF1 noisoindol-2-yl]propanoic acid FORMUL GF1 C12 H15 N1 O4 RESIDUE GF2 37 CONECT F 1 C2' CONECT P 4 OP2 OP1 O5' OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 F C1' C3' H2' CONECT OP1 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP3 1 OP3 END HET GF2 37 HETNAM GF2 2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate) FORMUL GF2 C10 H13 F1 N5 O7 P1 RESIDUE GF4 24 CONECT O11 1 C3 CONECT C3 3 O11 C4 N2 CONECT C4 3 C3 C12 C5 CONECT C12 4 C4 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C5 3 C4 C14 N1 CONECT C14 4 C5 H14 H14A H14B CONECT N1 3 C5 N2 H10 CONECT N2 3 C3 N1 C6 CONECT C6 3 N2 N10 N7 CONECT N10 3 C6 N9 HN10 CONECT N9 2 N10 N8 CONECT N8 2 N9 N7 CONECT N7 2 C6 N8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN10 1 N10 CONECT H10 1 N1 END HET GF4 24 HETNAM GF4 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-py HETNAM 2 GF4 razol-3-one FORMUL GF4 C7 H10 N6 O1 RESIDUE GF7 31 CONECT O18 1 C16 CONECT C16 3 O18 C17 C9 CONECT C17 4 C16 H17 H17A H17B CONECT C9 3 C16 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 N1 CONECT N1 3 C6 C2 C5 CONECT C2 3 N1 O12 C3 CONECT O12 1 C2 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 C3 C13 H4 CONECT C3 4 C2 C4 H3 H3A CONECT C13 3 C4 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO15 1 O15 END HET GF7 31 HETNAM GF7 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic a HETNAM 2 GF7 cid FORMUL GF7 C13 H13 N1 O4 RESIDUE GFA 42 CONECT O2 2 C13 C14 CONECT CL1 1 C10 CONECT O3 1 C15 CONECT O1 1 C7 CONECT N1 3 C16 C15 HN1 CONECT C12 3 C13 C11 H12 CONECT C8 3 C9 C7 C13 CONECT C9 3 C8 C10 H9 CONECT C6 3 C7 C1 C5 CONECT C7 3 O1 C8 C6 CONECT C13 3 O2 C12 C8 CONECT C1 3 C6 C2 H1 CONECT C10 3 CL1 C9 C11 CONECT C21 3 C16 C20 H21 CONECT C14 4 O2 C15 H14 H14A CONECT C16 3 N1 C21 C17 CONECT C4 3 C5 C3 H4 CONECT C15 3 O3 N1 C14 CONECT C11 3 C12 C10 H11 CONECT C20 3 C21 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C5 3 C6 C4 H5 CONECT C18 3 C17 C19 H18 CONECT C3 3 C4 C2 H3 CONECT C19 3 C20 C18 H19 CONECT C2 3 C1 C3 H2 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H5 1 C5 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H2 1 C2 END HET GFA 42 HETNAM GFA 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamid HETNAM 2 GFA e FORMUL GFA C21 H16 Cl1 N1 O3 RESIDUE GFB 63 CONECT O1P 2 P HO1P CONECT P 4 O1P O3P O2P O5' CONECT O3P 1 P CONECT O2P 2 P P1 CONECT O5' 2 P C5' CONECT P1 4 O2P O1 O1X O2X CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT C1' 4 O4' C2' N9 H1' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT C1 4 C2A O1 O5 H1 CONECT C2A 4 C1 C3 O2 H2A CONECT O1 2 P1 C1 CONECT O5 2 C1 C5A CONECT C3 4 C2A C4A O3 H3 CONECT O2 2 C2A HO2 CONECT C4A 4 C3 C5A O4 H4A CONECT O3 2 C3 HO3 CONECT C5A 4 O5 C4A C6A H5A CONECT O4 2 C4A HO4 CONECT C6A 4 C5A H6A H6AA H6AB CONECT O1X 1 P1 CONECT O2X 2 P1 HO2X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H5A 1 C5A CONECT HO4 1 O4 CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HN2 1 N2 CONECT HN2A 1 N2 xxCONECT HO1P 1 O1P xxCONECT HO2X 1 O2X END HET GFB 63 HETNAM GFB GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE FORMUL GFB C16 H25 N5 O15 P2 RESIDUE GFC 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H13 CONECT O1G 2 PG H14 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H15 CONECT O2B 1 PB CONECT O2G 2 PG H16 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG F3B CL3B CONECT F3B 1 C3B CONECT CL3B 1 C3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H13 1 O1B xxCONECT H14 1 O1G xxCONECT H15 1 O2A xxCONECT H16 1 O2G END HET GFC 49 HETNAM GFC 5'-O-[(S)-{[(S)-[(S)-chloro(fluoro)phosphonomethyl](hyd HETNAM 2 GFC roxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanos HETNAM 3 GFC ine FORMUL GFC C11 H16 Cl1 F1 N5 O12 P3 RESIDUE GFF 49 CONECT P1 4 O1A O2A O3A O5' CONECT O1A 2 P1 H1A CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT P2 4 O3A O1B O2B C3B CONECT O1B 2 P2 H1B CONECT O2B 1 P2 CONECT C3B 4 P2 F1B F2B P3 CONECT F1B 1 C3B CONECT F2B 1 C3B CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 H1G CONECT O2G 1 P3 CONECT O3G 2 P3 H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1A 1 O1A xxCONECT H1B 1 O1B xxCONECT H1G 1 O1G xxCONECT H3G 1 O3G END HET GFF 49 HETNAM GFF 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PH HETNAM 2 GFF OSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE FORMUL GFF C11 H16 F2 N5 O12 P3 RESIDUE GFG 66 CONECT O63 2 C63 HO63 CONECT C63 4 O63 C53 H631 H632 CONECT C53 4 C63 O53 C43 H53 CONECT O53 2 C53 C13 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C13 4 O53 C23 O13 H13 CONECT O13 2 C13 C32 CONECT C32 4 O13 C42 C22 H32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C22 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C22 4 C32 O52 C12 O1 CONECT C12 4 C22 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT O1 2 C22 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO63 1 O63 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H13 1 C13 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GFG 66 HETSYN GFG O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL- HETSYN 2 GFG (2 1)-ALPHA-D-GLUCOPYRANOSIDE HETNAM GFG ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL A HETNAM 2 GFG LPHA-D-GALACTOPYRANOSIDE FORMUL GFG C18 H32 O16 RESIDUE GFH 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B C3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT C3B 4 PB F3B PG H3B CONECT F3B 1 C3B CONECT PG 4 C3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B CONECT H3B 1 C3B xxCONECT HO1G 1 O1G xxCONECT HO2G 1 O2G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GFH 49 HETNAM GFH 2'-DEOXY-5'-O-[(R)-{[(R)-[(R)-FLUORO(PHOSPHONO)METHYL]( HETNAM 2 GFH HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]GUANOSINE FORMUL GFH C11 H17 F1 N5 O12 P3 RESIDUE GFL 37 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' F H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT F 1 C2' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GFL 37 HETSYN GFL 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETNAM GFL 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABIN HETNAM 2 GFL OFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE FORMUL GFL C10 H13 F1 N5 O7 P1 RESIDUE GFM 52 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H16 CONECT O1G 2 PG H17 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H18 CONECT O2B 1 PB CONECT O2G 2 PG H19 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG F3B2 C3B3 CONECT F3B2 1 C3B CONECT C3B3 4 C3B HC3B HC3A HC3C CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC3B 1C3B3 CONECT HC3A 1C3B3 CONECT HC3C 1C3B3 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H16 1 O1B xxCONECT H17 1 O1G xxCONECT H18 1 O2A xxCONECT H19 1 O2G END HET GFM 52 HETNAM GFM 2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethy HETNAM 2 GFM l](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL GFM C12 H19 F1 N5 O12 P3 RESIDUE GFP 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET GFP 28 HETNAM GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL GFP C6 H12 F1 O8 P1 RESIDUE GFT 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB PAK CONECT CAA 4 PAK HAA1 HAA2 HAA3 CONECT OAC 1 PAK CONECT CAD 4 CAE CAF HAD1 HAD2 CONECT CAE 4 CAD CAG HAE1 HAE2 CONECT CAF 4 CAD CAH HAF1 HAF2 CONECT CAG 4 CAE CAJ HAG1 HAG2 CONECT CAH 4 CAF CAJ HAH1 HAH2 CONECT OAI 2 CAJ PAK CONECT CAJ 4 CAG CAH OAI HAJ CONECT PAK 4 OG CAA OAC OAI CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ 1 CAJ CONECT HXT 1 OXT END HET GFT 37 HETSYN GFT Cyclosarin bound Serine HETNAM GFT (2S)-2-azanyl-3-[cyclohexyloxy(methyl)phosphoryl]oxy-pr HETNAM 2 GFT opanoic acid FORMUL GFT C10 H20 N1 O5 P1 RESIDUE GG1 52 CONECT N1 3 C3 C25 C1 CONECT C4 4 C21 N6 H41 H42 CONECT C5 3 C22 N6 O2 CONECT C6 3 C8 C2 H6 CONECT C7 2 C8 C26 CONECT C8 3 C6 C7 C23 CONECT C10 3 C13 C24 C19 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 C21 H15 CONECT C17 3 C21 C19 H17 CONECT C20 3 C11 C16 C14 CONECT C21 3 C4 C15 C17 CONECT C22 3 C5 C3 C23 CONECT C24 3 C10 O6 O5 CONECT C26 2 C7 C11 CONECT O6 1 C24 CONECT O5 2 C24 HO5 CONECT C19 3 C10 C17 H19 CONECT N6 3 C4 C5 C1 CONECT O2 1 C5 CONECT C3 3 N1 C22 C2 CONECT C2 3 C6 C3 H2 CONECT C25 4 N1 H251 H252 H253 CONECT C1 3 N1 N6 O1 CONECT O1 1 C1 CONECT C23 3 C8 C22 H23 CONECT C11 4 C20 C26 H111 H112 CONECT C16 3 C20 C18 H16 CONECT C18 3 C16 C9 H18 CONECT C14 3 C20 C12 H14 CONECT C12 3 C14 C9 H12 CONECT C9 3 C18 C12 H9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H9 1 C9 END HET GG1 52 HETNAM GG1 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-D HETNAM 2 GG1 IHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID FORMUL GG1 C26 H20 N2 O4 RESIDUE GG2 59 CONECT C1 3 C2 O4 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O4 2 C1 C15 CONECT N6 2 C10 N1 CONECT C7 3 C22 N5 C44 CONECT C8 3 C13 N5 O3 CONECT C10 3 N6 C11 C12 CONECT C11 3 C10 O1 N3 CONECT C12 3 C10 C13 C17 CONECT C13 3 C8 C12 N1 CONECT C14 3 C16 C44 H14 CONECT C15 4 O4 H151 H152 H153 CONECT C16 3 C14 N2 C18 CONECT C19 3 N2 O2 C23 CONECT C20 4 C21 N2 H201 H202 CONECT C21 4 C20 C25 H211 H212 CONECT C22 3 C7 C18 H22 CONECT C24 4 N5 C17 H241 H242 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 N6 C13 C4 CONECT N5 3 C7 C8 C24 CONECT C44 3 C7 C14 H44 CONECT N2 3 C16 C19 C20 CONECT C18 3 C16 C22 H18 CONECT O3 1 C8 CONECT C25 4 C21 C23 H251 H252 CONECT O2 1 C19 CONECT C23 4 C19 C25 H231 H232 CONECT O1 1 C11 CONECT N3 3 C11 HN31 HN32 CONECT C17 4 C12 C24 H171 H172 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H44 1 C44 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 END HET GG2 59 HETNAM GG2 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHE HETNAM 2 GG2 NYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CA HETNAM 3 GG2 RBOXAMIDE FORMUL GG2 C25 H25 N5 O4 RESIDUE GG3 49 CONECT C2 4 C7 N13 H21 H22 CONECT C6 4 N13 C22 H61 H62 CONECT C7 4 C2 C8 H71 H72 CONECT C8 4 C7 P14 P9 O13 CONECT O16 2 P14 HO16 CONECT P14 4 C8 O16 O17 O15 CONECT O17 1 P14 CONECT O15 2 P14 HO15 CONECT P9 4 C8 O11 O10 O12 CONECT O11 2 P9 HO11 CONECT O10 1 P9 CONECT O12 2 P9 HO12 CONECT O13 2 C8 HO13 CONECT N13 3 C2 C6 C21 CONECT C21 4 N13 H211 H212 H213 CONECT C22 4 C6 C26 H221 H222 CONECT C26 4 C22 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HO16 1 O16 xxCONECT HO15 1 O15 xxCONECT HO11 1 O11 xxCONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 END HET GG3 49 HETNAM GG3 {1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DI HETNAM 2 GG3 YL}BIS(PHOSPHONIC ACID) FORMUL GG3 C14 H25 N1 O7 P2 RESIDUE GG4 109 CONECT C1 4 C2 C19 C25 H1 CONECT C2 4 C1 C27 N5 H2 CONECT C3 4 C5 C16 H31A H32 CONECT C4 4 C7 N1 C28 H4 CONECT C5 4 C3 C17 H51 H52 CONECT C6 4 C12 C17 H61 H62 CONECT O1 1 N7 CONECT C7 4 C4 C28 H71 H72 CONECT C8 4 C13 C17 N3 H8 CONECT C9 4 C14 C18 N4 H9 CONECT C10 4 C15 C19 N5 H10 CONECT C11 4 C20 C26 N6 H11 CONECT C12 4 C6 C16 H121 H122 CONECT C13 3 C8 O6 N4 CONECT O2 2 C26 HO2 CONECT O3 1 N7 CONECT C14 3 C9 O7 N5 CONECT N1 3 C4 C32 HN1 CONECT C15 3 C10 O8 N6 CONECT C16 4 C3 C12 H161 H162 CONECT O6 1 C13 CONECT C17 4 C5 C6 C8 H17 CONECT C18 4 C9 C21 C22 C23 CONECT C19 4 C1 C10 H191 H192 CONECT C20 4 C11 C24 H201 H202 CONECT C21 4 C18 H211 H212 H213 CONECT N4 3 C9 C13 HN4 CONECT O7 1 C14 CONECT O8 1 C15 CONECT N2 2 C31 C36 CONECT C22 4 C18 H221 H222 H223 CONECT C23 4 C18 H231 H232 H233 CONECT C24 4 C20 C33 H241 H242 CONECT C25 4 C1 C30 H251 H252 CONECT C26 4 C11 O2 C32 H26 CONECT C27 4 C2 C29 H271 H272 CONECT C28 4 C4 C7 H281 H282 CONECT N3 3 C8 C41 HN3 CONECT O10 1 C32 CONECT N5 3 C2 C10 C14 CONECT N6 3 C11 C15 HN6 CONECT C32 3 N1 C26 O10 CONECT C33 4 C24 H331 H332 H333 CONECT O12 1 C41 CONECT C41 3 N3 O12 C36 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT C31 3 N2 C35 H31 CONECT C36 4 N2 C41 C34 H36 CONECT C34 3 C36 C35 H34 CONECT C35 3 C31 C34 N7 CONECT N7 3 O1 O3 C35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H34 1 C34 END HET GG4 109 HETNAM GG4 (2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4- HETNAM 2 GG4 NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-D HETNAM 3 GG4 IMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1 HETNAM 4 GG4 -HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXA HETNAM 5 GG4 MIDE FORMUL GG4 C37 H57 N7 O8 RESIDUE GG5 28 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 N11 HN9 CONECT N11 2 N9 C12 CONECT C12 3 C7 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F19 1 C16 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 END HET GG5 28 HETNAM GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE FORMUL GG5 C14 H10 F1 N3 RESIDUE GG6 18 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 O2 P H1 CONECT O2 2 C1 HO2 CONECT P 4 C1 O3 O4 O5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT O5 2 P HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 END HET GG6 18 HETNAM GG6 [(1S,2S)-1,2-DIHYDROXYPROPYL]PHOSPHONIC ACID FORMUL GG6 C3 H9 O5 P1 RESIDUE GG7 15 CONECT O1A 1 P CONECT P 4 O1A O1B CA O1C CONECT O1B 2 P HO1B CONECT CA 4 P CB N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT N 3 CA HN1 HN2 CONECT O1C 2 P HO1C xxCONECT HO1B 1 O1B CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 N CONECT HN2 1 N xxCONECT HO1C 1 O1C END HET GG7 15 HETNAM GG7 [(1R)-1-AMINOETHYL]PHOSPHONIC ACID FORMUL GG7 C2 H8 N1 O3 P1 RESIDUE GG9 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 2 P1 HO6 CONECT O7 2 P1 HO7 CONECT O8 1 P1 CONECT C8 4 O3 C9 C10 O14 CONECT C9 4 C8 F1 F2 H9 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 HO10 CONECT P2 4 O11 O12 O13 O14 CONECT O11 1 P2 CONECT O12 2 P2 HO12 CONECT O13 2 P2 HO13 CONECT O14 2 C8 P2 CONECT F1 1 C9 CONECT F2 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 xxCONECT HO6 1 O6 xxCONECT HO7 1 O7 CONECT H9 1 C9 CONECT HO10 1 O10 xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 END HET GG9 42 HETNAM GG9 (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOO HETNAM 2 GG9 XY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C HETNAM 3 GG9 ARBOXYLIC ACID FORMUL GG9 C10 H14 F2 O14 P2 RESIDUE GGA 70 CONECT C1 3 O2 O4 C6 CONECT O2 1 C1 CONECT O4 2 C1 HO4 CONECT C6 4 C1 N8 C10 H6 CONECT N8 3 C6 HN81 HN82 CONECT C10 4 C6 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 3 C12 O16 N18 CONECT O16 1 C14 CONECT N18 3 C14 C20 HN18 CONECT C20 4 N18 C22 C24 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C24 3 C20 O26 N30 CONECT O26 1 C24 CONECT N30 3 C24 C29 HN30 CONECT C29 4 N30 P34 H291 H292 CONECT P34 4 C29 C33 O56 O58 CONECT C33 4 P34 C35 H331 H332 CONECT C35 4 C33 C37 H351 H352 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 N44 H391 H392 CONECT N44 3 C39 C43 HN44 CONECT C43 4 N44 C45 H431 H432 CONECT C45 4 C43 C47 H451 H452 CONECT C47 4 C45 C49 H471 H472 CONECT C49 4 C47 N54 H491 H492 CONECT N54 3 C49 H541 H542 CONECT O56 1 P34 CONECT O58 2 P34 P60 CONECT P60 4 O58 O62 O64 O66 CONECT O62 2 P60 HO62 CONECT O64 2 P60 HO64 CONECT O66 1 P60 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN30 1 N30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN44 1 N44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H541 1 N54 CONECT H542 1 N54 xxCONECT HO62 1 O62 xxCONECT HO64 1 O64 END HET GGA 70 HETNAM GGA D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL} HETNAM 2 GGA (PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE FORMUL GGA C17 H37 N5 O9 P2 RESIDUE GGB 24 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB OD HCG1 HCG2 CONECT C 3 CA OA1 OA2 CONECT OD 2 CG NE CONECT NE 3 OD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN1A 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HOA2 1 OA2 END HET GGB 24 HETSYN GGB L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID HETNAM GGB L-CANAVANINE FORMUL GGB C5 H12 N4 O3 RESIDUE GGC 56 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C10 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT C1' 3 C2' C8A H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C4A H4' CONECT C4A 3 C4' C8A C5' CONECT C8A 3 C1' C4A C8' CONECT C8' 3 C8A C7' H8' CONECT C7' 3 C8' C6' H7' CONECT C6' 3 C7' C5' H6' CONECT C5' 3 C4A C6' C10 CONECT C10 4 SG2 C5' H101 H102 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET GGC 56 HETNAM GGC 1-MENAPHTHYL GLUTATHIONE CONJUGATE FORMUL GGC C21 H25 N3 O6 S1 RESIDUE GGD 161 CONECT CA1 4 CA2 OA1 OA5 HA11 CONECT CA2 4 CA1 CA3 OA2 HA21 CONECT CA3 4 CA2 CA4 OB1 HA31 CONECT CA4 4 CA3 CA5 OA4 HA41 CONECT CA5 4 CA4 CA6 OA5 HA51 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA1 2 CA1 CC3 CONECT OA2 2 CA2 HO21 CONECT OA4 2 CA4 HO41 CONECT OA5 2 CA1 CA5 CONECT OA6 2 CA6 HO61 CONECT OB6 2 CB6 HO6 CONECT CB1 4 CB2 OB1 OB5 HB11 CONECT CB2 4 CB1 CB3 OB2 HB21 CONECT CB3 4 CB2 CB4 OB3 HB31 CONECT CB4 4 CB3 CB5 OB4 HB41 CONECT CB5 4 CB4 CB6 OB5 HB51 CONECT CB6 4 OB6 CB5 HB61 HB62 CONECT OB1 2 CA3 CB1 CONECT OB2 2 CB2 HO2 CONECT OB3 2 CB3 HO3 CONECT OB4 2 CB4 HO4 CONECT OB5 2 CB1 CB5 CONECT CC3 4 OA1 CC4 HC31 HC32 CONECT CC4 4 CC3 OC6 CC6 HC41 CONECT OC6 2 CC4 CC5 CONECT CC5 3 OC6 OC7 C14 CONECT OC7 1 CC5 CONECT CC6 4 CC4 OC8 HC61 HC62 CONECT OC8 2 CC6 CC7 CONECT CC7 3 OC8 OC9 C31 CONECT OC9 1 CC7 CONECT C14 4 CC5 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 4 C23 C25 H241 H242 CONECT C31 4 CC7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C48 H301 H302 CONECT C48 4 C30 H481 H482 H483 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT HA11 1 CA1 CONECT HA21 1 CA2 CONECT HA31 1 CA3 CONECT HA41 1 CA4 CONECT HA51 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HO21 1 OA2 CONECT HO41 1 OA4 CONECT HO61 1 OA6 CONECT HO6 1 OB6 CONECT HB11 1 CB1 CONECT HB21 1 CB2 CONECT HB31 1 CB3 CONECT HB41 1 CB4 CONECT HB51 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HO2 1 OB2 CONECT HO3 1 OB3 CONECT HO4 1 OB4 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET GGD 161 HETSYN GGD GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL HETNAM GGD NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL- HETNAM 2 GGD 5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2- HETNAM 3 GGD YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9-ENOYLOXYME HETNAM 4 GGD THYL-ETHYL ESTER FORMUL GGD C52 H94 O15 RESIDUE GGG 24 CONECT N1 3 CA1 HN1 HN1A CONECT CA1 4 N1 C1 HA1 HA1A CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 HA2 HA2A CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 O3 O CONECT O3 1 C3 CONECT O 2 C3 HO CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HO 1 O END HET GGG 24 HETNAM GGG glycylglycylglycine FORMUL GGG C6 H11 N3 O4 RESIDUE GGH 49 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT P1 4 O1A O2A O3A O5' CONECT P2 4 O3A O1B O2B C3B CONECT O6 1 C6 CONECT O1A 2 P1 HO1A CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT O1B 1 P2 CONECT O2B 2 P2 HO2B CONECT C3B 4 P2 P3 H3B1 H3B2 CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 HO1G CONECT O2G 2 P3 HO2G CONECT O3G 1 P3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B xxCONECT HO1G 1 O1G xxCONECT HO2G 1 O2G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GGH 49 HETNAM GGH 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHO HETNAM 2 GGH RYL]OXY}PHOSPHORYL)GUANOSINE FORMUL GGH C11 H18 N5 O12 P3 RESIDUE GGL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GGL 19 HETSYN GGL L-GLUTAMIC ACID HETNAM GGL GAMMA-L-GLUTAMIC ACID FORMUL GGL C5 H9 N1 O4 RESIDUE GGM 66 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 3 OA O3' CA1 CONECT OA 1 CA CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A N3B CONECT PG 4 O1G O2G N3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT O1G 1 PG CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 CA C3' CONECT O3A 2 PA PB CONECT N3B 3 PB PG HN3B CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT CA1 3 CA CA2 CA6 CONECT NA1 3 CA2 CAM HNA1 CONECT CA2 3 CA1 NA1 CA3 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CAM 4 NA1 HAM HAMA HAMB CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HN3B 1 N3B xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HNA1 1 NA1 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM END HET GGM 66 HETSYN GGM MANT-GMPPNP HETNAM GGM 3'-O-(N-methylanthraniloyl)-beta:gamma-imidoguanosine-5 HETNAM 2 GGM '-triphosphate FORMUL GGM C18 H24 N7 O14 P3 RESIDUE GGO 47 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 O C14 CONECT C15 3 C7 C14 H15 CONECT C20 3 C21 C19 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 F CONECT C24 3 C22 C26 F25 CONECT C26 3 C24 C27 H26 CONECT N 3 C HN1 HN2 CONECT C 4 N C3 C19 H CONECT C3 4 C N4 H31 H32 CONECT N4 3 C5 C3 C16 CONECT C9 3 C8 C10 H9 CONECT O 2 C10 C12 CONECT C12 4 O O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 3 C10 C15 O13 CONECT C16 3 N4 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C20 C C18 H19 CONECT F 1 C22 CONECT F25 1 C24 CONECT C27 3 C20 C26 F28 CONECT F28 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 END HET GGO 47 HETNAM GGO (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2, HETNAM 2 GGO 4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE FORMUL GGO C20 H19 F3 N2 O3 RESIDUE GGP 99 CONECT C1 4 C2 O6 C30 HC1 CONECT C2 4 C1 C3 O32 HC2 CONECT C3 4 C2 C4 O56 HC3 CONECT C4 4 C3 C5 O44 HC4 CONECT C5 4 C4 O6 O7 HC5 CONECT O6 2 C1 C5 CONECT O7 2 C5 C8 CONECT C8 3 O7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 H13 CONECT C14 3 C12 O15 C16 CONECT O15 2 C14 H15 CONECT C16 3 C14 O17 C18 CONECT O17 2 C16 H17 CONECT C18 3 C10 C16 H18 CONECT C19 3 O20 C21 O31 CONECT O20 1 C19 CONECT C21 3 C19 C22 C29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C25 CONECT O24 2 C23 H24 CONECT C25 3 C23 O26 C27 CONECT O26 2 C25 H26 CONECT C27 3 C25 O28 C29 CONECT O28 2 C27 H28 CONECT C29 3 C21 C27 H29 CONECT C30 4 C1 O31 H301 H302 CONECT O31 2 C19 C30 CONECT O32 2 C2 C33 CONECT C33 3 O32 O34 C35 CONECT O34 1 C33 CONECT C35 3 C33 C36 C43 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 O38 C39 CONECT O38 2 C37 H38 CONECT C39 3 C37 O40 C41 CONECT O40 2 C39 H40 CONECT C41 3 C39 O42 C43 CONECT O42 2 C41 H42 CONECT C43 3 C35 C41 H43 CONECT O44 2 C4 C45 CONECT C45 3 O44 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 C55 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 O50 C51 CONECT O50 2 C49 H50 CONECT C51 3 C49 O52 C53 CONECT O52 2 C51 H52 CONECT C53 3 C51 O54 C55 CONECT O54 2 C53 H54 CONECT C55 3 C47 C53 H55 CONECT O56 2 C3 C57 CONECT C57 3 O56 O58 C59 CONECT O58 1 C57 CONECT C59 3 C57 C60 C67 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 O62 C63 CONECT O62 2 C61 H62 CONECT C63 3 C61 O64 C65 CONECT O64 2 C63 H64 CONECT C65 3 C63 O66 C67 CONECT O66 2 C65 H66 CONECT C67 3 C59 C65 H67 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 O24 CONECT H26 1 O26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H36 1 C36 CONECT H38 1 O38 CONECT H40 1 O40 CONECT H42 1 O42 CONECT H43 1 C43 CONECT H48 1 C48 CONECT H50 1 O50 CONECT H52 1 O52 CONECT H54 1 O54 CONECT H55 1 C55 CONECT H60 1 C60 CONECT H62 1 O62 CONECT H64 1 O64 CONECT H66 1 O66 CONECT H67 1 C67 END HET GGP 99 HETNAM GGP BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE FORMUL GGP C41 H32 O26 RESIDUE GGS 65 CONECT C1 4 S1 C2 H1 H1A CONECT S1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 S1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT O1A 1 PA CONECT O1B 1 PB CONECT C20 4 C18 H20 H20A H20B CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO3B 1 O3B END HET GGS 65 HETNAM GGS phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,1 HETNAM 2 GGS 0,14-tetraenyl]sulfanyl-phosphinic acid FORMUL GGS C20 H36 O6 P2 S1 RESIDUE GGT 114 CONECT O44 1 C48 CONECT C48 3 O44 C47 C44 CONECT C47 4 C48 H47 H47A H47B CONECT C44 4 C48 O43 C43 C45 CONECT O43 2 C44 HO43 CONECT C43 4 C44 O42 C42 H43 CONECT O42 2 C43 HO42 CONECT C42 4 C43 C41 H42 H42A CONECT C45 4 C44 C46 O41 H45 CONECT C46 4 C45 H46 H46A H46B CONECT O41 2 C45 C41 CONECT C41 4 C42 O41 O11 H41 CONECT O11 2 C41 C13 CONECT C13 4 O11 C14 C12 O6 CONECT C14 4 C13 C17 O12 C15 CONECT C17 4 C14 O12 H17 H17A CONECT O12 2 C14 C17 CONECT C15 4 C14 O8 C16 O7 CONECT O8 2 C15 C12 CONECT C12 4 C13 O8 C11 H12 CONECT C16 4 C15 O9 O10 H16 CONECT O9 2 C16 C33 CONECT C33 4 O9 H33 H33A H33B CONECT O10 2 C16 C32 CONECT C32 4 O10 H32 H32A H32B CONECT O7 2 C15 C11 CONECT C11 4 C12 O7 C7 H11 CONECT C7 3 C11 C6 C8 CONECT C6 3 C7 C31 C5 CONECT C31 4 C6 H31 H31A H31B CONECT O6 2 C13 C8 CONECT C8 3 C7 O6 C25 CONECT C25 3 C8 C26 C9 CONECT C26 3 C25 C5 C10 CONECT C5 3 C6 C26 H5 CONECT C10 3 C26 O4 C28 CONECT O4 2 C10 C30 CONECT C30 4 O4 H30 H30A H30B CONECT C28 3 C10 C27 C4 CONECT C27 3 C28 C9 C1 CONECT C9 3 C25 C27 O5 CONECT O5 2 C9 HO5 CONECT C4 4 C28 C3 O1 H4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C27 C2 O3 CONECT O3 1 C1 CONECT O1 2 C4 C1' CONECT C1' 4 O1 O1' C2' H1' CONECT O1' 2 C1' C5' CONECT C5' 4 O1' C9' C4' H5' CONECT C9' 4 C5' H9' H9'A H9'B CONECT C4' 4 C5' C3' O3' H4' CONECT C3' 4 C4' O2' C8' C2' CONECT O2' 2 C3' HO2' CONECT C8' 4 C3' H8' H8'A H8'B CONECT C2' 4 C1' C3' H2' H2'A CONECT O3' 2 C4' C6' CONECT C6' 3 O3' O4' C7' CONECT O4' 1 C6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT HO43 1 O43 CONECT H43 1 C43 CONECT HO42 1 O42 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H41 1 C41 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H5 1 C5 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H9'B 1 C9' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET GGT 114 HETSYN GGT (1S,2R,3aS,4S,8S,10S,13aS)-13a-[(4-C-acetyl-2,6-dideoxy HETSYN 2 GGT -alpha-L-xylo-hexopyranosyl)oxy]-2-(dimethoxymethyl)-10 HETSYN 3 GGT ,12-dihydroxy-7-methoxy-5-methyl-11-oxo-3a,8,9,10,11,13 HETSYN 4 GGT a-hexahydro-4H-spiro[2,4-epoxyfuro[3,2-b]naphtho[2,3-h] HETSYN 5 GGT chromene-1,2'-oxiran]-8-yl 4-O-acetyl-2,6-dideoxy-3-C-m HETSYN 6 GGT ethyl-alpha-L-xylo-hexopyranoside HETNAM GGT Trioxacarcin A FORMUL GGT C42 H52 O20 RESIDUE GGV 126 CONECT C 4 O H HA HB CONECT N 3 C3 C6 HN CONECT O 2 C C3 CONECT C3 3 N O O4 CONECT O4 1 C3 CONECT C6 4 N C7 C60 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C47 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 C14 H12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 C15 N22 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C14 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 N26 C43 H25 CONECT N26 3 C25 C27 C41 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 3 C28 C30 C41 CONECT C30 4 N29 C31 H30 H30A CONECT C31 3 C30 C32 N36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 C37 CONECT N36 2 C31 C35 CONECT C37 4 C35 C38 C39 O40 CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O40 2 C37 HO40 CONECT C41 3 N26 N29 O42 CONECT O42 1 C41 CONECT C43 4 C25 C44 C45 C46 CONECT C44 4 C43 H44 H44A H44B CONECT C45 4 C43 H45 H45A H45B CONECT C46 4 C43 H46 H46A H46B CONECT C47 4 C10 C48 H47 H47A CONECT C48 3 C47 C49 C53 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 C54 CONECT C52 3 C51 C53 H52 CONECT C53 3 C48 C52 H53 CONECT C54 3 C51 C55 N59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 N59 H58 CONECT N59 2 C54 C58 CONECT C60 4 C6 C61 C62 C63 CONECT C61 4 C60 H61 H61A H61B CONECT C62 4 C60 H62 H62A H62B CONECT C63 4 C60 H63 H63A H63B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HO40 1 O40 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H61B 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 END HET GGV 126 HETNAM GGV methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6 HETNAM 2 GGV -(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2, HETNAM 3 GGV 3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino} HETNAM 4 GGV -5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2 HETNAM 5 GGV -dimethylpropyl]carbamate FORMUL GGV C49 H63 N7 O7 RESIDUE GGW 104 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 HN5 CONECT C6 4 N5 C7 C48 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C35 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 C14 H12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 C15 N22 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C14 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 N26 C31 H25 CONECT N26 3 C25 C27 HN26 CONECT C27 3 N26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 H30 H30A H30B CONECT C31 4 C25 C32 C33 C34 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT C35 4 C10 C36 H35 H35A CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C42 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 C39 C43 N47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 N47 H46 CONECT N47 2 C42 C46 CONECT C48 4 C6 C49 C50 C51 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 C48 H50 H50A H50B CONECT C51 4 C48 H51 H51A H51B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT HN26 1 N26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 END HET GGW 104 HETNAM GGW methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5 HETNAM 2 GGW -hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa- HETNAM 3 GGW 3,8,11-triazatetradec-1-yl]carbamate FORMUL GGW C39 H53 N5 O7 RESIDUE GGX 119 CONECT N1 3 C2 C20 C23 CONECT C2 4 N1 C3 C9 H2 CONECT C3 3 C2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 C11 H5 CONECT C6 4 C5 C7 O54 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C26 N28 H8 CONECT C9 4 C2 C12 C13 C53 CONECT O10 1 C3 CONECT C11 4 C5 C19 H11 H11A CONECT C12 4 C9 H12 H12A H12B CONECT C13 4 C9 H13 H13A H13B CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C14 C18 CONECT C20 3 N1 N21 O27 CONECT N21 3 C20 C22 C24 CONECT C22 3 N21 C23 H22 CONECT C23 3 N1 C22 H23 CONECT C24 4 N21 C25 H24 H24A CONECT C25 3 C24 N47 C51 CONECT C26 4 C8 C29 H26 H26A CONECT O27 1 C20 CONECT N28 3 C8 C30 HN28 CONECT C29 3 C26 C42 C46 CONECT C30 3 N28 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 N33 C37 H32 CONECT N33 3 C32 C34 HN33 CONECT C34 3 N33 O35 O41 CONECT O35 2 C34 C36 CONECT C36 4 O35 H36 H36A H36B CONECT C37 4 C32 C38 C39 C40 CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT C40 4 C37 H40 H40A H40B CONECT O41 1 C34 CONECT C42 3 C29 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C55 CONECT C45 3 C44 C46 H45 CONECT C46 3 C29 C45 H46 CONECT N47 2 C25 C48 CONECT C48 3 N47 C49 C52 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C25 C50 H51 CONECT C52 4 C48 H52 H52A H52B CONECT C53 4 C9 H53 H53A H53B CONECT O54 2 C6 HO54 CONECT C55 3 C44 N56 C60 CONECT N56 2 C55 C57 CONECT C57 3 N56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT HN33 1 N33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT HO54 1 O54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 END HET GGX 119 HETNAM GGX methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3- HETNAM 2 GGX [(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imi HETNAM 3 GGX dazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyri HETNAM 4 GGX din-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]car HETNAM 5 GGX bamate FORMUL GGX C47 H59 N7 O6 RESIDUE GGY 59 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 O09 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 4 C04 F06 F07 F08 CONECT F06 1 C05 CONECT F07 1 C05 CONECT F08 1 C05 CONECT O09 2 C02 C10 CONECT C10 3 O09 C11 C31 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C25 CONECT C16 3 C15 C17 S24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C22 CONECT C21 4 N20 H211 H212 H213 CONECT C22 4 N20 H221 H222 H223 CONECT C23 3 C18 S24 H23 CONECT S24 2 C16 C23 CONECT C25 3 C15 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 C13 N26 N28 CONECT N28 3 C27 H281 H282 CONECT C29 3 C12 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C10 C30 C32 CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 H331 H332 CONECT O34 1 C32 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H11 1 C11 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H30 1 C30 CONECT H331 1 N33 CONECT H332 1 N33 END HET GGY 59 HETNAM GGY 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PY HETNAM 2 GGY RIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-E HETNAM 3 GGY N-1-YL]OXY}BENZAMIDE FORMUL GGY C24 H25 F3 N4 O2 S1 RESIDUE GGZ 43 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C2 C6 CONECT O3P 2 P1 HO3P CONECT P1 4 O3P O2' O1P O3' CONECT O2' 2 P1 C2' CONECT O1P 1 P1 CONECT O3' 2 P1 C3' CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P2 CONECT P2 4 O5' O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O6P 2 P2 S2 CONECT S2 4 O6P OS3 OS2 OS1 CONECT OS3 1 S2 CONECT OS2 2 S2 HOS2 CONECT OS1 1 S2 CONECT C2' 4 O2' C3' C1' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT H2 1 C2 CONECT H8 1 C8 xxCONECT HO3P 1 O3P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO5P 1 O5P CONECT HOS2 1 OS2 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 END HET GGZ 43 HETNAM GGZ (2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-H HETNAM 2 GGZ YDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3, HETNAM 3 GGZ 4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE FORMUL GGZ C10 H13 N5 O12 P2 S1 RESIDUE GH3 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'2 H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'2 1 C3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GH3 47 HETNAM GH3 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE FORMUL GH3 C10 H16 N5 O13 P3 RESIDUE GHA 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 C1 N4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET GHA 38 HETSYN GHA GHAVAMIOL HETNAM GHA 1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)- HETNAM 2 GHA 1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT FORMUL GHA C9 H18 N1 O9 S1 3- RESIDUE GHC 52 CONECT C4 3 C5 N3 S4 CONECT C5 3 C4 C6 C1 CONECT C6 3 C5 N1 O6 CONECT C13 4 C3 C29 H13 H13A CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C13 S4 C1 CONECT N3 2 C4 C2 CONECT C29 4 C13 H29 H29A H29B CONECT S4 2 C4 C3 CONECT C2 3 N1 N2 N3 CONECT O6 1 C6 CONECT C1 3 C5 C3 SAT CONECT SAT 2 C1 CAZ CONECT CAZ 3 SAT CAJ CAI CONECT CAJ 3 CAZ CAL HAJ CONECT CAL 3 CAJ CBA HAL CONECT CAI 3 CAZ CAK HAI CONECT CAK 3 CAI CBA HAK CONECT CBA 3 CAL CAK CAX CONECT CAX 3 CBA OAE NAS CONECT OAE 1 CAX CONECT NAS 3 CAX CAP HNAS CONECT CAP 4 NAS CAW CBG HAP CONECT CAW 3 CAP OAG OAD CONECT OAG 2 CAW HOAG CONECT OAD 1 CAW CONECT CBG 4 CAP CAN HBG HBGA CONECT CAN 4 CBG CAV HAN HANA CONECT CAV 3 CAN OAF OAC CONECT OAF 2 CAV HOAF CONECT OAC 1 CAV CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAS 1 NAS CONECT HAP 1 CAP CONECT HOAG 1 OAG CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HOAF 1 OAF END HET GHC 52 HETNAM GHC N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]p HETNAM 2 GHC yrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid FORMUL GHC C20 H20 N4 O6 S2 RESIDUE GHE 48 CONECT N1 3 C2 C5 C6 CONECT C2 4 N1 C3 C1 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 N1 C4 H51C H52C CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H1 CONECT C6 3 N1 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O11 N2 CONECT O11 1 C11 CONECT N2 3 C11 C15 C12 CONECT C15 4 N2 C14 C16 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N2 C13 H121 H122 CONECT C16 3 C15 O16 O17 CONECT O16 1 C16 CONECT O17 2 C16 H17 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H1 1 O1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 O17 END HET GHE 48 HETNAM GHE (2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylide HETNAM 2 GHE ne-hexanoyl]pyrrolidine-2-carboxylic acid FORMUL GHE C16 H24 N2 O6 RESIDUE GHG 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OG1 CD HG CONECT OG1 2 CG HG1 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HG1 1 OG1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET GHG 21 HETNAM GHG (2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non- HETNAM 2 GHG preferred name) FORMUL GHG C5 H10 N2 O4 RESIDUE GHP 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HC2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET GHP 21 HETNAM GHP (2R)-amino(4-hydroxyphenyl)ethanoic acid FORMUL GHP C8 H9 N1 O3 RESIDUE GHR 39 CONECT C1 3 N5 C2 N1 CONECT N5 3 C1 C5 H16 CONECT C5 4 N5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT N1 2 C1 O7 CONECT CL12 1 C12 CONECT C12 3CL12 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 N9 CONECT N9 3 C9 C8 HN9 CONECT C8 3 N9 O8 O7 CONECT O8 1 C8 CONECT O7 2 N1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN9 1 N9 CONECT H16 1 N5 END HET GHR 39 HETNAM GHR [[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piper HETNAM 2 GHR idin-2-ylidene]amino] N-(4-chlorophenyl)carbamate FORMUL GHR C13 H16 Cl1 N3 O6 RESIDUE GHS 27 CONECT C10 3 O11 C9 O12 CONECT O11 1 C10 CONECT C9 4 C10 C8 H2 H3 CONECT C8 4 C9 C7 H4 H5 CONECT C7 4 C8 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 4 C6 N4 H10 H11 CONECT N4 3 C5 C3 H12 CONECT C3 3 N4 N2 N1 CONECT N2 2 C3 H13 CONECT N1 3 C3 H14 H15 CONECT O12 2 C10 H1 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N4 CONECT H13 1 N2 CONECT H14 1 N1 CONECT H15 1 N1 CONECT H1 1 O12 END HET GHS 27 HETNAM GHS 6-carbamimidamidohexanoic acid FORMUL GHS C7 H15 N3 O2 RESIDUE GHW 49 CONECT C4 3 C5 N3 S4 CONECT C5 3 C4 C6 C1 CONECT C6 3 C5 N1 O6 CONECT C13 4 C3 H13 H13A H13B CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C13 S4 C1 CONECT N3 2 C4 C2 CONECT S4 2 C4 C3 CONECT C2 3 N1 N2 N3 CONECT O6 1 C6 CONECT C1 3 C5 C3 SAT CONECT SAT 2 C1 CAZ CONECT CAZ 3 SAT CAJ CAI CONECT CAJ 3 CAZ CAL HAJ CONECT CAL 3 CAJ CBA HAL CONECT CAI 3 CAZ CAK HAI CONECT CAK 3 CAI CBA HAK CONECT CBA 3 CAL CAK CAX CONECT CAX 3 CBA OAE NAS CONECT OAE 1 CAX CONECT NAS 3 CAX CAP HNAS CONECT CAP 4 NAS CAW CBG HAP CONECT CAW 3 CAP OAG OAD CONECT OAG 1 CAW CONECT OAD 2 CAW HOAD CONECT CBG 4 CAP CAN HBG HBGA CONECT CAN 4 CBG CAV HAN HANA CONECT CAV 3 CAN OXT OAC CONECT OXT 2 CAV HXT CONECT OAC 1 CAV CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAS 1 NAS CONECT HAP 1 CAP CONECT HOAD 1 OAD CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HXT 1 OXT END HET GHW 49 HETNAM GHW N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d] HETNAM 2 GHW pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic aci HETNAM 3 GHW d FORMUL GHW C19 H18 N4 O6 S2 RESIDUE GI1 35 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT C80 3 N10 C7 H80 CONECT N10 3 C1 C80 C5 CONECT O4 2 C4 HC CONECT C5 4 C4 N10 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N1 3 C1 C7 H1 CONECT C7 3 C80 N1 C8 CONECT C8 4 C7 O8 O9 H8 CONECT O8 2 C8 HD CONECT C9 4 O9 H9C1 H9C2 H9C3 CONECT O9 2 C8 C9 CONECT H2 1 C2 CONECT H1 1 N1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H80 1 C80 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET GI1 35 HETNAM GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI1 C10 H17 N2 O6 1+ RESIDUE GI2 36 CONECT C1 4 C2 C7B H1C1 H1C2 CONECT C2 3 C1 O1 O5 CONECT C4 4 O1 H4C1 H4C2 H4C3 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B N1B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HB CONECT O3B 2 C3B HC CONECT O4B 2 C4B HD CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B H6B CONECT N2B 3 C1B C7B HA CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B CONECT O1 2 C2 C4 CONECT O5 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H2B 1 C2B CONECT HA 1 N2B CONECT H3B 1 C3B CONECT HB 1 O2B CONECT H4B 1 C4B CONECT HC 1 O3B CONECT H5B 1 C5B CONECT HD 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H8B 1 C8B END HET GI2 36 HETNAM GI2 METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI2 C11 H17 N2 O6 1+ RESIDUE GI3 30 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT C80 3 N10 C7 H80 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT N10 3 C1 C80 C5 CONECT O4 2 C4 HC CONECT C5 4 C4 N10 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N1 3 C1 C7 H1 CONECT C7 3 C80 N1 C8 CONECT C8 3 C7 O8 O9 CONECT O8 2 C8 H8 CONECT O9 1 C8 CONECT H2 1 C2 CONECT H1 1 N1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H80 1 C80 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8 1 O8 END HET GI3 30 HETNAM GI3 CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI3 C9 H13 N2 O6 1+ RESIDUE GI4 33 CONECT C1 4 C7B C2 H1C1 H1C2 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B N1B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HB CONECT O3B 2 C3B HC CONECT O4B 2 C4B HD CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B H6B CONECT N2B 3 C1B C7B HA CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B CONECT C2 3 C1 O1 O5 CONECT O1 1 C2 CONECT O5 2 C2 H5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2B 1 C2B CONECT HA 1 N2B CONECT H3B 1 C3B CONECT HB 1 O2B CONECT H4B 1 C4B CONECT HC 1 O3B CONECT H5B 1 C5B CONECT HD 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H8B 1 C8B CONECT H5 1 O5 END HET GI4 33 HETNAM GI4 METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI4 C10 H15 N2 O6 1+ RESIDUE GIA 41 CONECT F1 1 C1 CONECT C1 3 F1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 O10 O11 CONECT O10 2 C9 HO10 CONECT O11 1 C9 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET GIA 41 HETNAM GIA 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine FORMUL GIA C20 H16 F1 N1 O3 RESIDUE GIC 37 CONECT C 3 O CA OXT CONECT N 3 C1 C3 CA CONECT O 1 C CONECT C1 4 N C2 H1 H1A CONECT N1 3 C2 HN1 H15 CONECT O1 1 C3 CONECT C2 4 C1 N1 H2 H16 CONECT N2 3 C6 C7 HN2 CONECT C3 3 N O1 C4 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C12 CONECT C6 3 N2 C5 H6 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N HA HAA CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C5 C7 C11 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HAA 1 CA CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H15 1 N1 CONECT H16 1 C2 CONECT HXT 1 OXT END HET GIC 37 HETNAM GIC N-(2-aminoethyl)-N-(1H-indol-3-ylacetyl)glycine FORMUL GIC C14 H17 N3 O3 RESIDUE GIG 53 CONECT C5 3 C6 C10 C2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N12 CONECT C8 3 C7 C9 F11 CONECT C10 3 C5 C9 H10 CONECT N12 3 C7 C13 HN12 CONECT C13 3 N12 N15 O14 CONECT C17 3 C16 C18 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT C24 3 C23 C25 H24 CONECT C36 4 O35 H361 H362 H363 CONECT O35 2 C36 C33 CONECT C33 3 O35 O34 N32 CONECT O34 1 C33 CONECT N32 3 C33 C27 HN32 CONECT C27 3 N32 N28 N26 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 C25 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C23 H31 CONECT C23 3 C24 C31 O22 CONECT O22 2 C23 C19 CONECT C19 3 C20 O22 C18 CONECT C16 3 C17 C21 N15 CONECT N15 3 C13 C16 HN15 CONECT O14 1 C13 CONECT C9 3 C8 C10 H9 CONECT F11 1 C8 CONECT C2 4 C5 F3 F4 F1 CONECT F3 1 C2 CONECT F4 1 C2 CONECT F1 1 C2 CONECT C18 3 C17 C19 H18 CONECT C25 3 C24 C29 N26 CONECT N26 2 C27 C25 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN32 1 N32 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN15 1 N15 CONECT H9 1 C9 CONECT H18 1 C18 END HET GIG 53 HETNAM GIG METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMI HETNAM 2 GIG NO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMA HETNAM 3 GIG TE FORMUL GIG C23 H17 F4 N5 O4 RESIDUE GIL 77 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 H1N1 H1N2 CONECT N2 2 C7 HN1 CONECT C11 3 C12 N3 O1 CONECT C12 3 C11 C13 F1 CONECT N3 2 C11 C15 CONECT C13 3 C12 C14 N4 CONECT O1 2 C5 C11 CONECT C14 3 C13 C15 F2 CONECT C15 3 N3 C14 O2 CONECT N4 3 C13 C10 C16 CONECT O2 2 C15 C21 CONECT F1 1 C12 CONECT F2 1 C14 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C8 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C29 3 C22 O3 O4 CONECT O3 2 C29 HA CONECT O4 1 C29 CONECT C8 3 C24 O5 N5 CONECT C10 4 N4 C17 C18 H10 CONECT C16 4 N4 C19 C20 H16 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C10 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 H201 H202 H203 CONECT O5 1 C8 CONECT N5 3 C8 C9 H5 CONECT C9 4 N5 C27 H9C1 H9C2 CONECT C27 4 C9 C28 C30 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C30 4 C27 H301 H302 H303 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HA 1 O3 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H5 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN1 1 N2 END HET GIL 77 HETSYN GIL PD0297121 HETNAM GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMI HETNAM 2 GIL NO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CAR HETNAM 3 GIL BONYL]BENZOIC ACID FORMUL GIL C30 H35 F2 N5 O5 RESIDUE GIM 27 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 C3 O2 H2 CONECT N10 3 C1 C5 C8 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 N10 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 H7 CONECT C8 3 N10 C7 H8 CONECT N1 3 C1 C7 H1 CONECT O3 2 C3 HB CONECT O2 2 C2 HA CONECT O4 2 C4 HC CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 N1 CONECT HB 1 O3 CONECT HA 1 O2 CONECT HC 1 O4 CONECT H6 1 O6 END HET GIM 27 HETSYN GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A-HEXAHYDROI HETSYN 2 GIM MIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL HETNAM GIM GLUCOIMIDAZOLE FORMUL GIM C8 H13 N2 O4 1+ RESIDUE GIN 53 CONECT C12 3 C01 N13 O14 CONECT C16 3 C21 N13 C17 CONECT C19 3 C20 C24 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C24 4 C19 C30 H241 H242 CONECT C30 4 C24 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C33 N11 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C01 3 C12 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 N11 CONECT N11 3 C32 C06 HN11 CONECT N13 3 C12 C16 HN13 CONECT O14 1 C12 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 C23 CONECT C23 4 C18 F27 F28 F29 CONECT F27 1 C23 CONECT F28 1 C23 CONECT F29 1 C23 CONECT C36 3 C35 N37 O41 CONECT N37 3 C36 C38 HN37 CONECT C38 3 C33 N37 H38 CONECT O41 1 C36 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT HN37 1 N37 CONECT H38 1 C38 END HET GIN 53 HETNAM GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-P HETNAM 2 GIN ROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE FORMUL GIN C23 H22 F3 N3 O2 RESIDUE GIO 21 CONECT OP 1 CP CONECT CP 3 OP CAP N CONECT CAP 4 CP CBP NP HAP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 CGP NP HDP1 HDP2 CONECT NP 3 CAP CDP C CONECT C 3 NP O CA CONECT O 1 C CONECT CA 4 C N HAC1 HAC2 CONECT N 3 CP CA H CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT H 1 N END HET GIO 21 HETSYN GIO (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE HETNAM GIO CYCLO-(GLYCINE-L-PROLINE) INHIBITOR FORMUL GIO C7 H10 N2 O2 RESIDUE GIP 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT NE2 3 OF2 CD2 CG2 CONECT OF2 2 NE2 HOF2 CONECT CD2 4 SG2 NE2 OZ1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 NE2 CL1 CL2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 I CONECT I 1 CZ CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HOF2 1 OF2 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 END HET GIP 54 HETNAM GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GIP C17 H23 I1 N4 O8 S1 RESIDUE GIQ 25 CONECT N3A 3 C3A C C2A CONECT C3A 3 N3A C1A C4A CONECT C1A 3 C3A N1A C10 CONECT N1A 2 C1A C2A CONECT C 4 N3A H1 H2 H3 CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C5A C10 N6A CONECT C10 3 C1A C6A C9A CONECT N6A 2 C6A C7A CONECT C7A 3 N6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C9A 3 C10 C8A H9A CONECT N10 3 C2A H101 H102 CONECT C2A 3 N3A N1A N10 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H101 1 N10 CONECT H102 1 N10 END HET GIQ 25 HETSYN GIQ 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE HETNAM GIQ 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE FORMUL GIQ C11 H10 N4 RESIDUE GIR 23 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 CL1 C4 H3 CONECT CL1 1 C3 CONECT C4 4 C3 O5 C6 H4 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C8 CONECT N7 3 C6 C10 HN7 CONECT C8 3 C6 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N7 N9 N11 CONECT N11 3 C10 H111 H112 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 END HET GIR 23 HETNAM GIR GIRODAZOLE FORMUL GIR C6 H11 Cl1 N4 O1 RESIDUE GIS 34 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 N1 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 4 C8 C10 CL H9 CONECT C10 3 C9 O2 O3 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N1 3 C4 C5 HN1 CONECT C5 3 N1 N2 N3 CONECT N2 2 C5 HN2 CONECT N3 3 C5 HN31 HN32 CONECT CL 1 C9 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GIS 34 HETNAM GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE FORMUL GIS C12 H14 Cl1 N3 O4 RESIDUE GIV 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O2 2 C2 HB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET GIV 24 HETNAM GIV BETA-L-GALACTOPYRANOSE FORMUL GIV C6 H12 O6 RESIDUE GIX 75 CONECT GA 4 NA NB NC ND CONECT NA 3 GA C1A C4A CONECT NB 3 GA C1B C4B CONECT NC 3 GA C1C C4C CONECT ND 3 GA C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 2 CGD HO1D CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 1 CGD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HO1A 1 O1A CONECT HO1D 1 O1D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET GIX 75 HETNAM GIX PROTOPORPHYRIN IX CONTAINING GA FORMUL GIX C34 H32 Ga1 N4 O4 5+ RESIDUE GJB 29 CONECT C 3 O CA NAL CONECT O 1 C CONECT CA 4 C CB HA1C HA2C CONECT CB 3 CA OAN NAB CONECT OAC 1 CA0 CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAP HAG CONECT CAH 3 CAF CAQ CAO CONECT CA0 3 OAC NAL NAB CONECT CAJ 4 NAL CAQ HAJ1 HAJ2 CONECT NAL 3 C CA0 CAJ CONECT OAN 1 CB CONECT NAB 3 CB CA0 HAB CONECT CAQ 4 CAH CAJ HAQ1 HAQ2 CONECT CAP 3 CAG CAO HAP CONECT CAO 3 CAH CAP HAO CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAB 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ END HET GJB 29 HETNAM GJB 1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione FORMUL GJB C12 H12 N2 O3 RESIDUE GJW 37 CONECT C2 3 C1 N3 H2 CONECT C4 3 N3 C5 C9 CONECT C6 3 N3 C7 C10 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 C21 CONECT N22 3 C23 C26 C21 CONECT C23 4 N22 C24 H23 H23A CONECT C26 4 N22 C25 H26 H26A CONECT C1 3 C2 C5 H1 CONECT N3 3 C2 C4 C6 CONECT C5 3 C4 C1 H5 CONECT C7 3 C6 N8 C13 CONECT N8 3 C7 C9 HN8 CONECT C9 3 C4 N8 O20 CONECT C10 3 C6 C11 H10 CONECT C13 3 C12 C7 H13 CONECT O20 1 C9 CONECT C21 4 C12 N22 H21 H21A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C26 C24 H25 H25A CONECT H2 1 C2 CONECT H11 1 C11 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET GJW 37 HETNAM GJW 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H) HETNAM 2 GJW -one FORMUL GJW C16 H17 N3 O1 RESIDUE GJZ 21 CONECT N1 3 C3 HN1 HN1A CONECT C2 4 C3 C4 C5 H2 CONECT C3 4 N1 C2 C4 H3 CONECT C4 4 C2 C3 H4 H4A CONECT C5 3 C2 C6 C7 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET GJZ 21 HETNAM GJZ (1R,2S)-2-phenylcyclopropanamine FORMUL GJZ C9 H11 N1 RESIDUE GK1 41 CONECT O2 1 C20 CONECT C20 3 O2 C19 H20 CONECT C19 3 C20 S N3 CONECT S 2 C19 C18 CONECT C18 3 S C17 H18 CONECT N3 2 C19 C17 CONECT C17 3 C18 N3 C13 CONECT C13 3 C17 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 C8 CONECT C11 3 C12 C16 N2 CONECT N2 2 C11 C10 CONECT C10 3 N2 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C16 C9 N1 CONECT N1 3 C8 C7 H1 CONECT C7 3 N1 C2 C6 CONECT C2 3 C7 C1 C3 CONECT C1 4 C2 H11 H12A H13 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O1 C4 CONECT O1 2 C5 H1A CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H6 1 C6 CONECT H1A 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 END HET GK1 41 HETNAM GK1 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1, HETNAM 2 GK1 3-thiazole-2-carbaldehyde FORMUL GK1 C20 H15 N3 O2 S1 RESIDUE GK3 48 CONECT N5 1 C5 CONECT C5 2 N5 C18 CONECT C18 3 C5 C2 C22 CONECT C2 3 C18 C29 H2 CONECT C29 3 C2 C19 H29 CONECT C19 3 C29 C15 H19 CONECT C22 3 C18 C15 H22 CONECT C15 3 C19 C22 N3 CONECT N3 3 C15 C3 HN3 CONECT C3 3 N3 O1 C25 CONECT O1 1 C3 CONECT C25 3 C3 C9 C10 CONECT C9 3 C25 C27 H9 CONECT C10 3 C25 C16 H10 CONECT C16 3 C10 C13 H16 CONECT C13 3 C16 C27 C28 CONECT C27 3 C9 C13 H27 CONECT C28 3 C13 C14 C23 CONECT C14 3 C28 C17 H14 CONECT C17 3 C14 C12 C20 CONECT C12 3 C17 O2 N7 CONECT O2 2 C12 C7 CONECT C7 3 O2 C21 N4 CONECT C21 4 C7 H21 H21A H21B CONECT N4 2 C7 N7 CONECT N7 2 C12 N4 CONECT C20 3 C17 C26 H20 CONECT C26 3 C20 C23 H26 CONECT C23 3 C28 C26 C1 CONECT C1 4 C23 H1 H1A H1B CONECT H2 1 C2 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H22 1 C22 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET GK3 48 HETNAM GK3 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazo HETNAM 2 GK3 l-2-yl)-4-biphenylcarboxamide FORMUL GK3 C24 H18 N4 O2 RESIDUE GK4 47 CONECT O2 1 C17 CONECT C17 3 O2 N3 C14 CONECT N3 3 C17 C18 HN3 CONECT C18 4 N3 C19 H18 H18A CONECT C19 4 C18 C21 C20 H19 CONECT C21 4 C19 C20 H21 H21A CONECT C20 4 C19 C21 H20 H20A CONECT C14 3 C17 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 C7 C10 CONECT C7 3 C9 C8 C6 CONECT C8 4 C7 H8 H8A H8B CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C10 3 C9 C4 H10 CONECT C4 3 C5 C10 C3 CONECT C3 3 C4 N2 O1 CONECT N2 2 C3 N1 CONECT N1 2 N2 C2 CONECT O1 2 C3 C2 CONECT C2 3 N1 O1 C1 CONECT C1 4 C2 H1 H1A H1B CONECT HN3 1 N3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET GK4 47 HETNAM GK4 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxad HETNAM 2 GK4 iazol-2-yl)biphenyl-4-carboxamide FORMUL GK4 C21 H21 N3 O2 RESIDUE GK5 50 CONECT C9 4 C4 H9 H9A H9B CONECT C22 4 C21 C18 H22 H22A CONECT C21 4 C22 C18 H21 H21A CONECT C18 4 C22 C21 N15 H18 CONECT C26 4 C25 C24 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C26 C25 C23 H24 CONECT C4 3 C9 C8 C1 CONECT C8 3 C4 C13 H8 CONECT C13 3 C8 C7 H13 CONECT C7 3 C13 C12 C3 CONECT C12 3 C7 O16 N15 CONECT O16 1 C12 CONECT N15 3 C18 C12 HN15 CONECT C3 3 C7 C1 H3 CONECT C1 3 C4 C3 C2 CONECT C2 3 C1 C5 C6 CONECT C5 3 C2 C10 H5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 C11 C17 CONECT C11 3 C14 C6 H11 CONECT C6 3 C2 C11 H6 CONECT C17 3 C14 O20 N19 CONECT O20 1 C17 CONECT N19 3 C17 C23 HN19 CONECT C23 4 C24 N19 H23 H23A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H8 1 C8 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H6 1 C6 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H23A 1 C23 END HET GK5 50 HETSYN GK5 N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-3,4'-bi HETSYN 2 GK5 phenyldicarboxamide HETNAM GK5 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiph HETNAM 2 GK5 enyl-3,4'-dicarboxamide FORMUL GK5 C22 H24 N2 O2 RESIDUE GK6 65 CONECT O3 1 C24 CONECT C24 3 O3 N4 C21 CONECT N4 3 C24 C25 HN4 CONECT C25 4 N4 C26 H25 H25A CONECT C26 4 C25 C28 C27 H26 CONECT C28 4 C26 C27 H28 H28A CONECT C27 4 C26 C28 H27 H27A CONECT C21 3 C24 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 3 C18 C2 C16 CONECT C2 3 C17 C1 C3 CONECT C1 4 C2 H1 H1A H1B CONECT C16 3 C17 C5 H16 CONECT C5 3 C16 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O1 C7 CONECT O1 1 C6 CONECT C7 3 C6 C11 C8 CONECT C11 3 C7 C10 H11 CONECT C10 3 C11 N2 N3 CONECT N2 2 C10 C9 CONECT C9 3 N2 C8 H9 CONECT C8 3 C7 C9 H8 CONECT N3 3 C10 C15 C12 CONECT C15 4 N3 C14 H15 H15A CONECT C14 4 C15 O2 H14 H14A CONECT O2 2 C14 C13 CONECT C13 4 O2 C12 H13 H13A CONECT C12 4 N3 C13 H12 H12A CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 END HET GK6 65 HETSYN GK6 N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-3-b HETSYN 2 GK6 iphenylyl)-2-(4-morpholinyl)-4-pyridinecarboxamide HETNAM GK6 N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3 HETNAM 2 GK6 -yl}-2-morpholin-4-ylpyridine-4-carboxamide FORMUL GK6 C28 H30 N4 O3 RESIDUE GK8 27 CONECT C 4 O4 CA H HA CONECT N 3 CA HN HNA CONECT AS 4 O1 O2 O3 O4 CONECT O1 2 AS H11 CONECT O2 2 AS H12 CONECT O3 2 AS H13 CONECT O4 2 C AS CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H11 1 O1 CONECT H12 1 O2 CONECT H13 1 O3 END HET GK8 27 HETNAM GK8 {[(2S)-2-amino-3-(1H-imidazol-5-yl)propyl]oxy}(trihydro HETNAM 2 GK8 xy)-lambda~5~-arsanyl FORMUL GK8 C6 H13 As1 N3 O4 RESIDUE GKD 62 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT O1B 2 PB C1G CONECT C1G 4 O1B O5G C2G H1G CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H5G CONECT C6G 4 C5G O6A H6G1 H6G2 CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HC CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HD CONECT C4G 3 C5G C3G O4G CONECT O4G 1 C4G CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1A 1 O1A xxCONECT H3B 1 O3B CONECT H1G 1 C1G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6A 1 O6A CONECT H2G 1 C2G CONECT HC 1 O2G CONECT H3G 1 C3G CONECT HD 1 O3G END HET GKD 62 HETNAM GKD GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE FORMUL GKD C16 H23 N5 O16 P2 RESIDUE GKE 64 CONECT N2 3 C2 H2N1 HA2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 HA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 HB CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' HC CONECT C2' 4 C1' O2' C3' HD CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' HE CONECT O3' 2 C3' H3' CONECT C4' 4 C3' O4' C5' HF CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' HA1 HB2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT O1B 2 PB C1G CONECT C1G 4 O1B O5G C2G HG CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G HI CONECT C6G 4 C5G O6A HB1 HC2 CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G HH CONECT O2G 2 C2G H2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HJ CONECT C4G 4 C5G C3G O4G H4G CONECT O4G 2 C4G HK CONECT H2N1 1 N2 CONECT HA2 1 N2 CONECT HA 1 N1 CONECT HB 1 C8 CONECT HC 1 C1' CONECT HD 1 C2' CONECT H2' 1 O2' CONECT HE 1 C3' CONECT H3' 1 O3' CONECT HF 1 C4' CONECT HA1 1 C5' CONECT HB2 1 C5' xxCONECT H1A 1 O1A xxCONECT H3B 1 O3B CONECT HG 1 C1G CONECT HI 1 C5G CONECT HB1 1 C6G CONECT HC2 1 C6G CONECT H6A 1 O6A CONECT HH 1 C2G CONECT H2G 1 O2G CONECT H3G 1 C3G CONECT HJ 1 O3G CONECT H4G 1 C4G CONECT HK 1 O4G END HET GKE 64 HETNAM GKE GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE FORMUL GKE C16 H25 N5 O16 P2 RESIDUE GKK 46 CONECT CL1 1 C19 CONECT C1 4 N1 H1 H1A H1B CONECT C2 4 C3 N1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 N2 H4 CONECT C5 4 C4 N1 H5 H5A CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C12 CONECT C6 4 C7 N2 H6 H6A CONECT N1 3 C1 C2 C5 CONECT C12 3 C7 C13 C11 CONECT C13 4 C12 F1 F2 F3 CONECT C14 3 C15 N2 C20 CONECT C15 3 C14 C16 H15 CONECT N2 3 C4 C6 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 2 C17 N3 CONECT N3 1 C18 CONECT C19 3 CL1 C17 C20 CONECT C20 3 C14 C19 H20 CONECT C11 3 C10 C12 H11 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H11 1 C11 END HET GKK 46 HETNAM GKK 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoro HETNAM 2 GKK methyl)benzyl]amino}benzonitrile FORMUL GKK C20 H19 Cl1 F3 N3 RESIDUE GKL 43 CONECT O1 2 C1 H25 CONECT C1 4 O1 C2 C3 H26 CONECT C2 4 C1 N2 H1 H2 CONECT C3 4 C1 N1 C4 H3 CONECT N1 3 C3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C7 H8 CONECT C6 4 C5 H9 H10 H11 CONECT C7 4 C5 H12 H13 H14 CONECT N2 3 C2 C8 H15 CONECT C8 4 N2 C C10 H16 CONECT C 3 C8 O OXT CONECT O 1 C CONECT C10 4 C8 C11 C12 H17 CONECT C11 4 C10 H18 H19 H20 CONECT C12 4 C10 H21 H22 H23 CONECT OXT 2 C HXT CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 N2 CONECT H16 1 C8 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C12 CONECT HXT 1 OXT CONECT H25 1 O1 CONECT H26 1 C1 END HET GKL 43 HETNAM GKL N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine FORMUL GKL C12 H26 N2 O3 RESIDUE GKR 22 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H42 CONECT O4 2 C4 H41 CONECT O5 2 C5 HO51 CONECT C5 4 C4 O5 C6 H51 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H42 1 C4 CONECT H41 1 O4 CONECT HO51 1 O5 CONECT H51 1 C5 END HET GKR 22 HETNAM GKR D-GLUCARATE FORMUL GKR C6 H8 O8 2- RESIDUE GL0 24 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 C2 C4 H3 O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT O3 2 C3 HO3 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET GL0 24 HETNAM GL0 beta-D-gulopyranose FORMUL GL0 C6 H12 O6 RESIDUE GL1 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET GL1 29 HETSYN GL1 ALPHA-D-GALACTOSE-1-PHOSPHATE HETNAM GL1 1-O-phosphono-alpha-D-galactopyranose FORMUL GL1 C6 H13 O9 P1 RESIDUE GL2 31 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 N3 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT N3 3 N1 HN31 HN32 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GL2 31 HETNAM GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIA HETNAM 2 GL2 ZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL2 C8 H13 N3 O7 RESIDUE GL3 10 CONECT CA 4 N C HA1 HA2 CONECT N 3 CA H H2 CONECT C 3 CA O S CONECT O 1 C CONECT S 2 C HS CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 N CONECT H2 1 N CONECT HS 1 S END HET GL3 10 HETNAM GL3 THIOGLYCIN FORMUL GL3 C2 H5 N1 O1 S1 RESIDUE GL4 29 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 S8 N1 CONECT S8 1 C8 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET GL4 29 HETNAM GL4 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DI HETNAM 2 GL4 AZA-SPIRO[4.5]DECAN-4-ONE FORMUL GL4 C8 H12 N2 O6 S1 RESIDUE GL5 30 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 O9 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT O9 2 N1 HO9 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HO9 1 O9 END HET GL5 30 HETNAM GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-S HETNAM 2 GL5 PIRO[4.5]DECANE-2,4-DIONE FORMUL GL5 C8 H12 N2 O8 RESIDUE GL6 36 CONECT P 4 O11 O13 O12 N1 CONECT O11 1 P CONECT O13 2 P C16 CONECT O12 2 P C15 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N1 3 P C1 HN1 CONECT C1 4 O5 N1 C2 H1 CONECT C15 4 O12 H151 H152 H153 CONECT C16 4 O13 H161 H162 H163 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 O6 C5 H61 H62 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET GL6 36 HETNAM GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YL HETNAM 2 GL6 )-PHOSPHORAMIDIC ACID DIMETHYL ESTER FORMUL GL6 C8 H18 N1 O8 P1 RESIDUE GL7 32 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 C9 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT C9 4 N1 H91 H92 H93 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET GL7 32 HETNAM GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DI HETNAM 2 GL7 AZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL7 C9 H14 N2 O7 RESIDUE GL8 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 O1 H5 CONECT C6 4 C1 C5 C12 C14 CONECT C7 3 C8 C13 O2 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C15 H9 CONECT C10 3 C15 N1 H10 CONECT C11 4 C12 N1 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT C13 3 C7 C14 O1 CONECT C14 3 C6 C13 C15 CONECT C15 3 C9 C10 C14 CONECT C16 4 O2 H161 H162 H163 CONECT C17 4 C18 N1 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N2 H241 H242 CONECT C25 3 C26 O25 N2 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 C32 CONECT C32 3 C31 O32 N2 CONECT O1 2 C5 C13 CONECT O2 2 C7 C16 CONECT O3 2 C3 HA CONECT O25 1 C25 CONECT O32 1 C32 CONECT N1 3 C10 C11 C17 CONECT N2 3 C24 C25 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HA 1 O3 END HET GL8 76 HETSYN GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2 HETSYN 2 GL8 -YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-4AH- HETSYN 3 GL8 [1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM HETNAM GL8 GALANTHAMINE DERIVATIVE FORMUL GL8 C32 H37 N2 O5 1+ RESIDUE GL9 36 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 N3 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT N3 3 N1 C9 HN3 CONECT C9 3 N3 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 H101 H102 H103 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET GL9 36 HETNAM GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1, HETNAM 2 GL9 3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE FORMUL GL9 C10 H15 N3 O8 RESIDUE GLA 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLA 24 HETNAM GLA ALPHA D-GALACTOSE FORMUL GLA C6 H12 O6 RESIDUE GLB 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLB 24 HETNAM GLB BETA-D-GALACTOSE FORMUL GLB C6 H12 O6 RESIDUE GLC 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLC 24 HETNAM GLC ALPHA-D-GLUCOSE FORMUL GLC C6 H12 O6 RESIDUE GLD 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET GLD 22 HETNAM GLD 4,6-DIDEOXYGLUCOSE FORMUL GLD C6 H12 O4 RESIDUE GLE 58 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 H311 H312 CONECT C32 4 C31 F31 F32 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO2 CONECT C2P 4 O23 H2P1 H2P2 H2P3 CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 xxCONECT HO2 1 O22 CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET GLE 58 HETNAM GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL FORMUL GLE C16 H32 F3 O6 P1 RESIDUE GLF 23 CONECT C1 4 C2 F1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT F1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLF 23 HETNAM GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE FORMUL GLF C6 H11 F1 O5 RESIDUE GLG 27 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N 3 C7 HN1 HN2 CONECT C7 3 C1 N O7 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N CONECT HN2 1 N END HET GLG 27 HETNAM GLG ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE FORMUL GLG C7 H13 N1 O6 RESIDUE GLH 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT N1 3 CD C1 C2 CONECT O 1 C CONECT O1 1 C1 CONECT C1 3 N1 O1 N2 CONECT C2 4 N1 C3 C7 HC2 CONECT N2 3 C1 C8 HN2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C7 4 C2 C6 HC71 HC72 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C7 C5 HC61 HC62 CONECT C8 4 N2 C9 C13 HC8 CONECT C9 4 C8 C10 HC91 HC92 CONECT C13 4 C8 C12 H131 H132 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET GLH 56 HETNAM GLH N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO)CARBONYL]GLUTAMINE FORMUL GLH C18 H31 N3 O4 RESIDUE GLI 88 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CDV CDW CONECT CDV 3 CG3 CEV HD31 CONECT CDW 3 CG3 CEW HD32 CONECT CEV 3 CDV CZ3 HE31 CONECT CEW 3 CDW CZ3 HE32 CONECT CZ3 3 CEV CEW HZ3 CONECT C3 4 CA3 O3 CX4 H3 CONECT O3 2 C3 HO3 CONECT CX4 4 C3 CA4 HX41 HX42 CONECT CA4 4 CX4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 CA5 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 CGF CGG HB5 CONECT CGF 4 CB5 H511 H512 H513 CONECT CGG 4 CB5 H521 H522 H523 CONECT C5 3 CA5 O5 N6 CONECT O5 1 C5 CONECT N6 3 C5 CA6 HN6 CONECT CA6 4 N6 CB6 C6 HA6 CONECT CB6 4 CA6 CGP CGQ HB6 CONECT CGP 4 CB6 H611 H612 H613 CONECT CGQ 4 CB6 H621 H622 H623 CONECT C6 3 CA6 O6 OM6 CONECT O6 1 C6 CONECT OM6 2 C6 CM6 CONECT CM6 4 OM6 HM61 HM62 HM63 CONECT HN1 1 N CONECT HN2A 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD31 1 CDV CONECT HD32 1 CDW CONECT HE31 1 CEV CONECT HE32 1 CEW CONECT HZ3 1 CZ3 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT H511 1 CGF CONECT H512 1 CGF CONECT H513 1 CGF CONECT H521 1 CGG CONECT H522 1 CGG CONECT H523 1 CGG CONECT HN6 1 N6 CONECT HA6 1 CA6 CONECT HB6 1 CB6 CONECT H611 1 CGP CONECT H612 1 CGP CONECT H613 1 CGP CONECT H621 1 CGQ CONECT H622 1 CGQ CONECT H623 1 CGQ CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET GLI 88 HETSYN GLI SKF 107457 HETNAM GLI ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME FORMUL GLI C29 H47 N5 O7 RESIDUE GLJ 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG OE1 HD2 OE2 CONECT OE1 2 CD HE1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT OE2 2 CD HE2 CONECT HE1 1 OE1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GLJ 21 HETNAM GLJ 5,5-dihydroxy-L-norvaline FORMUL GLJ C5 H11 N1 O4 RESIDUE GLK 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT H10 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O 2 C H1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 O CONECT OXT 2 C HXT CONECT H10 1 C CONECT HXT 1 OXT END HET GLK 21 HETNAM GLK (4S)-4-amino-5,5-dihydroxypentanoic acid FORMUL GLK C5 H11 N1 O4 RESIDUE GLL 16 CONECT C1 3 O1 N1 N2 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT C2 4 N1 C3 N1' H2 CONECT C3 4 N2 C2 N2' H3 CONECT N1' 3 C2 C1' HN1' CONECT N2' 3 C3 C1' HN2' CONECT C1' 3 N1' N2' O1' CONECT O1' 1 C1' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT HN2' 1 N2' END HET GLL 16 HETNAM GLL GLYCOLURIL FORMUL GLL C4 H6 N4 O2 RESIDUE GLM 12 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET GLM 12 HETNAM GLM 1-AMINO-PROPAN-2-ONE FORMUL GLM C3 H7 N1 O1 RESIDUE GLN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET GLN 20 HETNAM GLN GLUTAMINE FORMUL GLN C5 H10 N2 O3 RESIDUE GLO 24 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET GLO 24 HETNAM GLO D-GLUCOSE IN LINEAR FORM FORMUL GLO C6 H12 O6 RESIDUE GLP 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET GLP 30 HETNAM GLP GLUCOSAMINE 6-PHOSPHATE FORMUL GLP C6 H14 N1 O8 P1 RESIDUE GLQ 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET GLQ 18 HETNAM GLQ 4-AMINO-5-OXO-PENTANOIC ACID FORMUL GLQ C5 H9 N1 O3 RESIDUE GLR 19 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET GLR 19 HETNAM GLR 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE FORMUL GLR C6 H6 O7 2- RESIDUE GLS 29 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET GLS 29 HETNAM GLS BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN FORMUL GLS C8 H12 N2 O7 RESIDUE GLT 24 CONECT C1 4 C2 S5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 S5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT S5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLT 24 HETNAM GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE FORMUL GLT C6 H12 O5 S1 RESIDUE GLU 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GLU 19 HETNAM GLU GLUTAMIC ACID FORMUL GLU C5 H9 N1 O4 RESIDUE GLV 7 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT H1 1 C1 CONECT HO3 1 O3 END HET GLV 7 HETSYN GLV GLYOXALATE, GLYOXYLATE HETNAM GLV GLYOXYLIC ACID FORMUL GLV C2 H2 O3 RESIDUE GLW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET GLW 23 HETNAM GLW 6-DEOXYGLUCOSE FORMUL GLW C6 H12 O5 RESIDUE GLX 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG XE1 XE2 CONECT XE1 1 CD CONECT XE2 1 CD CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H 1 N CONECT H2 1 N END HET GLX 18 HETNAM GLX GLU/GLN AMBIGUOUS FORMUL GLX C5 H8 N1 O2 X2 RESIDUE GLY 10 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT END HET GLY 10 HETNAM GLY GLYCINE FORMUL GLY C2 H5 N1 O2 RESIDUE GLZ 9 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 C END HET GLZ 9 HETNAM GLZ AMINO-ACETALDEHYDE FORMUL GLZ C2 H5 N1 O1 RESIDUE GM0 33 CONECT P 4 O1 O4 O8 O9 CONECT C1 4 C2 O5 H1 O10 CONECT O1 2 P H13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 P C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 HO7 CONECT O8 2 P H14 CONECT O9 1 P CONECT H1 1 C1 CONECT O10 2 C1 H15 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 xxCONECT H13 1 O1 xxCONECT H14 1 O8 CONECT H15 1 O10 END HET GM0 33 HETNAM GM0 4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose FORMUL GM0 C7 H15 O10 P1 RESIDUE GM1 11 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C1 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GM1 11 HETSYN GM1 GLYCINAMID HETNAM GM1 AMINOMETHYLAMIDE FORMUL GM1 C2 H6 N2 O1 RESIDUE GM2 137 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CB1 CONECT C2 4 C1 O2 C3 H2 CONECT O5 2 C1 C5 CONECT CB1 4 O1 CB2 HB11 HB12 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT CL6 4 CL5 CL7 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL7 4 CL6 CL8 HL71 HL72 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 3 CL2 O N CONECT CB2 4 CB1 N CR1 HB2 CONECT O 1 CL1 CONECT N 3 CL1 CB2 H CONECT CR1 4 CB2 OR CR2 HR1 CONECT OR 2 CR1 HR CONECT CR2 4 CR1 CR3 HR21 HR22 CONECT CR3 4 CR2 CR4 HR31 HR32 CONECT CR4 4 CR3 CR5 HR41 HR42 CONECT CR5 4 CR4 CR6 HR51 HR52 CONECT CR6 4 CR5 CR7 HR61 HR62 CONECT CR7 4 CR6 CR8 HR71 HR72 CONECT CR8 4 CR7 CR9 HR81 HR82 CONECT CR9 4 CR8 CRA HR91 HR92 CONECT CRA 4 CR9 CRB HC' HR11 CONECT CRB 4 CRA CRC H0 H7 CONECT CRC 4 CRB CRD H8 H9 CONECT CRD 4 CRC CRE H10 H11 CONECT CRE 4 CRD CRF H12 H13 CONECT CRF 4 CRE CRG H14 H15 CONECT CRG 4 CRF CRH H16 H17 CONECT CRH 4 CRG H18 H19 H20 CONECT CL8 4 CL7 CL9 HL81 HL82 CONECT CL9 4 CL8 CLA HL91 HL92 CONECT CLA 4 CL9 CLB HL11 HL12 CONECT CLB 4 CLA CLC H21 H22 CONECT CLC 4 CLB CLD H23 H24 CONECT CLD 4 CLC CLE H25 H26 CONECT CLE 4 CLD CLF H27 H28 CONECT CLF 4 CLE CLG H29 H30 CONECT CLG 4 CLF CLH H31 H32 CONECT CLH 4 CLG CLI H33 H34 CONECT CLI 4 CLH H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HB2 1 CB2 CONECT H 1 N CONECT HR1 1 CR1 CONECT HR 1 OR CONECT HR21 1 CR2 CONECT HR22 1 CR2 CONECT HR31 1 CR3 CONECT HR32 1 CR3 CONECT HR41 1 CR4 CONECT HR42 1 CR4 CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT HR71 1 CR7 CONECT HR72 1 CR7 CONECT HR81 1 CR8 CONECT HR82 1 CR8 CONECT HR91 1 CR9 CONECT HR92 1 CR9 CONECT HC' 1 CRA CONECT HR11 1 CRA CONECT H0 1 CRB CONECT H7 1 CRB CONECT H8 1 CRC CONECT H9 1 CRC CONECT H10 1 CRD CONECT H11 1 CRD CONECT H12 1 CRE CONECT H13 1 CRE CONECT H14 1 CRF CONECT H15 1 CRF CONECT H16 1 CRG CONECT H17 1 CRG CONECT H18 1 CRH CONECT H19 1 CRH CONECT H20 1 CRH CONECT HL81 1 CL8 CONECT HL82 1 CL8 CONECT HL91 1 CL9 CONECT HL92 1 CL9 CONECT HL11 1 CLA CONECT HL12 1 CLA CONECT H21 1 CLB CONECT H22 1 CLB CONECT H23 1 CLC CONECT H24 1 CLC CONECT H25 1 CLD CONECT H26 1 CLD CONECT H27 1 CLE CONECT H28 1 CLE CONECT H29 1 CLF CONECT H30 1 CLF CONECT H31 1 CLG CONECT H32 1 CLG CONECT H33 1 CLH CONECT H34 1 CLH CONECT H35 1 CLI CONECT H36 1 CLI CONECT H37 1 CLI END HET GM2 137 HETNAM GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYD HETNAM 2 GM2 ROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}METH HETNAM 3 GM2 YL)OCTADECYL]OCTADECANAMIDE FORMUL GM2 C43 H85 N1 O8 RESIDUE GM3 158 CONECT OBB 2 CBA HBB CONECT CBA 4 OBB CBC CAY HBA CONECT CBC 4 CBA CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 4 CBI CBK HBJ1 HBJ2 CONECT CBK 4 CBJ CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CB1 HBQ1 HBQ2 CONECT CB1 4 CBQ CB2 HB11 HB12 CONECT CB2 4 CB1 HB21 HB22 HB23 CONECT CAY 4 CBA CAX NAZ HAY CONECT CAX 4 CAY OAD HAX1 HAX2 CONECT OAD 2 CAX CAB CONECT CAB 4 OAD CAO OAU HAB CONECT CAO 4 CAB OAP CAQ HAO CONECT OAP 2 CAO HAP CONECT CAQ 4 CAO OAR CAS HAQ CONECT OAR 2 CAQ HAR CONECT CAS 4 CAQ O1 CAT HAS CONECT O1 2 CAS H1 CONECT CAT 4 CAS CAV OAU HAT CONECT CAV 4 CAT OAW HAV1 HAV2 CONECT OAW 2 CAV HAW CONECT OAU 2 CAB CAT CONECT NAZ 3 CAY CBR HAZ CONECT CBR 3 NAZ OBT CBS CONECT OBT 1 CBR CONECT CBS 4 CBR CBU HBS1 HBS2 CONECT CBU 4 CBS CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA CCC HCB1 HCB2 CONECT CCC 4 CCB CCD HCC1 HCC2 CONECT CCD 4 CCC CCE HCD1 HCD2 CONECT CCE 4 CCD CCF HCE1 HCE2 CONECT CCF 4 CCE CCG HCF1 HCF2 CONECT CCG 4 CCF CCH HCG1 HCG2 CONECT CCH 4 CCG CCI HCH1 HCH2 CONECT CCI 4 CCH CCJ HCI1 HCI2 CONECT CCJ 4 CCI CCK HCJ1 HCJ2 CONECT CCK 4 CCJ CCL HCK1 HCK2 CONECT CCL 4 CCK CCM HCL1 HCL2 CONECT CCM 4 CCL CCN HCM1 HCM2 CONECT CCN 4 CCM CCO HCN1 HCN2 CONECT CCO 4 CCN CCP HCO1 HCO2 CONECT CCP 4 CCO HCP1 HCP2 HCP3 CONECT HBB 1 OBB CONECT HBA 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HAY 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAB 1 CAB CONECT HAO 1 CAO CONECT HAP 1 OAP CONECT HAQ 1 CAQ CONECT HAR 1 OAR CONECT HAS 1 CAS CONECT H1 1 O1 CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW 1 OAW CONECT HAZ 1 NAZ CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCJ1 1 CCJ CONECT HCJ2 1 CCJ CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCP1 1 CCP CONECT HCP2 1 CCP CONECT HCP3 1 CCP END HET GM3 158 HETNAM GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETR HETNAM 2 GM3 ACOSANAMIDE FORMUL GM3 C50 H99 N1 O8 RESIDUE GM6 56 CONECT OAG 2 NAF HAG CONECT NAF 3 OAG CAD HAF CONECT CAD 3 NAF OAE CAC CONECT OAE 1 CAD CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAK CAA HAB CONECT CAK 3 CAB OAL NAM CONECT OAL 1 CAK CONECT NAM 3 CAK CAN HAM CONECT CAN 4 NAM CAY CAO HAN CONECT CAY 3 CAN OAZ NBB CONECT OAZ 1 CAY CONECT NBB 3 CAY CBA HBB CONECT CBA 4 NBB HBA1 HBA2 HBA3 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 3 CAO CAT CAQ CONECT CAT 3 CAP NAU HAT CONECT NAU 3 CAT CAR HAU CONECT CAR 3 NAU CAV CAQ CONECT CAV 3 CAR CAX HAV CONECT CAX 3 CAV CAW HAX CONECT CAW 3 CAX CAS HAW CONECT CAS 3 CAW CAQ HAS CONECT CAQ 3 CAP CAR CAS CONECT CAA 4 CAB CAH HAA1 HAA2 CONECT CAH 4 CAA CAJ CAI HAH CONECT CAJ 4 CAH HAJ1 HAJ2 HAJ3 CONECT CAI 4 CAH HAI1 HAI2 HAI3 CONECT HAG 1 OAG CONECT HAF 1 NAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB 1 CAB CONECT HAM 1 NAM CONECT HAN 1 CAN CONECT HBB 1 NBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT 1 CAT CONECT HAU 1 NAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAH 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI END HET GM6 56 HETSYN GM6 GM6001 HETNAM GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYL HETNAM 2 GM6 AMIDE FORMUL GM6 C20 H28 N4 O4 RESIDUE GM8 32 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CZ CB HG CONECT CZ 4 CA CQ HZ1 HZ2 CONECT CQ 4 CZ HQ3 HQ2 HQ1 CONECT CB 4 CA CG CD2 HB CONECT CG 4 CB N CD1 HA CONECT N 3 CG H2 H3 CONECT CD1 4 CG CE1 HD12 HD11 CONECT CE1 4 CD1 CE2 HE12 HE11 CONECT CE2 4 CE1 CD2 HE22 HE21 CONECT CD2 4 CB CE2 HD21 HD22 CONECT OXT 2 C HXT CONECT HG 1 CA CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HQ3 1 CQ CONECT HQ2 1 CQ CONECT HQ1 1 CQ CONECT HB 1 CB CONECT HA 1 CG CONECT H2 1 N CONECT H3 1 N CONECT HD12 1 CD1 CONECT HD11 1 CD1 CONECT HE12 1 CE1 CONECT HE11 1 CE1 CONECT HE22 1 CE2 CONECT HE21 1 CE2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HXT 1 OXT END HET GM8 32 HETNAM GM8 (2S)-2-[(1S,2S)-2-aminocyclohexyl]butanoic acid FORMUL GM8 C10 H19 N1 O2 RESIDUE GMA 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N2 3 C HN2A HN1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HN2A 1 N2 CONECT HN1 1 N2 END HET GMA 20 HETNAM GMA 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID FORMUL GMA C5 H10 N2 O3 RESIDUE GMB 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 OP1 OP2 OP3 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT P2 4 O7 OP4 OP5 OP6 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 P2 C7 CONECT OP1 2 P1 HOP1 CONECT OP2 2 P1 HOP2 CONECT OP3 1 P1 CONECT OP4 2 P2 HOP4 CONECT OP5 1 P2 CONECT OP6 2 P2 HOP6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 xxCONECT HOP4 1 OP4 xxCONECT HOP6 1 OP6 END HET GMB 38 HETNAM GMB 1,7-di-O-phosphono-L-glycero-beta-D-manno-heptopyranose FORMUL GMB C7 H16 O13 P2 RESIDUE GMC 39 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 HC1 HC2 HC3 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' H3'1 H3'2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC1 1 C9 CONECT HC2 1 C9 CONECT HC3 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET GMC 39 HETSYN GMC 6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE HETNAM GMC (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-Y HETNAM 2 GMC L]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL FORMUL GMC C12 H18 N6 O3 RESIDUE GME 22 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG H1B H2B CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD H1G H2G CONECT CX 4 OE2 H1X H2X H3X CONECT OE1 1 CD CONECT OE2 2 CD CX CONECT H 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1X 1 CX CONECT H2X 1 CX CONECT H3X 1 CX CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET GME 22 HETSYN GME (2S)-2-amino-5-methoxy-5-oxopentanoic acid HETNAM GME 5-O-methyl-glutamic acid FORMUL GME C6 H11 N1 O4 RESIDUE GMF 45 CONECT N1 2 C4 H1 CONECT O1 2 C30 C1 CONECT N2 3 C3 C4 H2 CONECT C3 4 N2 C5 C10 H3 CONECT N3 3 C4 H31N H32N CONECT C4 3 N1 N2 N3 CONECT N4 2 C7 C8 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 N4 C6 H7 CONECT C8 3 N4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 C3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C30 3 O1 C19 C20 CONECT C16 3 C14 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C1 4 O1 H11C H12C H13C CONECT C19 3 C30 C18 H19 CONECT C20 3 C30 C16 H20 CONECT H1 1 N1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H19 1 C19 END HET GMF 45 HETNAM GMF 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanid HETNAM 2 GMF ine FORMUL GMF C20 H20 N4 O1 RESIDUE GMG 47 CONECT C4 3 C2 C19 H4 CONECT C5 3 C8 C16 H5 CONECT C6 3 C9 C16 H6 CONECT C7 3 C10 C17 H7 CONECT C8 3 C5 C18 H8 CONECT C10 3 C7 C20 H10 CONECT C13 3 C23 N26 H13 CONECT C15 4 C16 C25 H15 H15A CONECT C17 3 C7 C3 C19 CONECT C20 3 C10 C21 C11 CONECT C21 3 C20 C12 C14 CONECT C22 3 C24 C12 C23 CONECT C24 3 C22 N26 N27 CONECT C1 3 C2 C3 H1 CONECT C2 3 C4 C1 H2 CONECT C3 3 C17 C1 H3 CONECT C9 3 C6 C18 H9 CONECT C11 3 C20 C19 H11 CONECT C12 3 C21 C22 H12 CONECT C14 3 C21 N27 H14 CONECT C16 3 C5 C6 C15 CONECT C18 3 C8 C9 C23 CONECT C19 3 C4 C17 C11 CONECT C23 3 C13 C22 C18 CONECT C25 3 C15 O28 O29 CONECT N26 3 C13 C24 HN26 CONECT N27 2 C24 C14 CONECT O28 2 C25 HO28 CONECT O29 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HO28 1 O28 CONECT HN26 1 N26 END HET GMG 47 HETNAM GMG [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phe HETNAM 2 GMG nyl]acetic acid FORMUL GMG C25 H18 N2 O2 RESIDUE GMH 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H71 H72 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET GMH 28 HETNAM GMH L-GLYCERO-D-MANNO-HEPTOPYRANOSE FORMUL GMH C7 H14 O7 RESIDUE GMM 200 CONECT CAH 4 CAI HAH1 HAH2 HAH3 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBS HBR1 HBR2 CONECT CBS 4 CBR CBT HBS1 HBS2 CONECT CBT 4 CBS CBU HBT1 HBT2 CONECT CBU 4 CBT CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA CCC HCB1 HCB2 CONECT CCC 4 CCB CCD HCC1 HCC2 CONECT CCD 4 CCC CCE HCD1 HCD2 CONECT CCE 4 CCD OCF CCG HCE CONECT OCF 2 CCE HCF CONECT CCG 4 CCE CCH CCQ HCG CONECT CCH 4 CCG CCI HCH1 HCH2 CONECT CCI 4 CCH CCJ HCI1 HCI2 CONECT CCJ 4 CCI CCK HCJ1 HCJ2 CONECT CCK 4 CCJ CCL HCK1 HCK2 CONECT CCL 4 CCK CCM HCL1 HCL2 CONECT CCM 4 CCL CCN HCM1 HCM2 CONECT CCN 4 CCM CCO HCN1 HCN2 CONECT CCO 4 CCN HCO1 HCO2 HCO3 CONECT CCQ 3 CCG OCR OCS CONECT OCR 1 CCQ CONECT OCS 2 CCQ CCT CONECT CCT 4 OCS CCU HCT1 HCT2 CONECT CCU 4 CCT OCV CDC HCU CONECT OCV 2 CCU CCW CONECT CCW 4 OCV OCX CCY HCW CONECT OCX 2 CCW HCX CONECT CCY 4 CCW OCZ CDA HCY CONECT OCZ 2 CCY HCZ CONECT CDA 4 CCY ODB CDC HDA CONECT ODB 2 CDA HDB CONECT CDC 4 CCU CDA ODD HDC CONECT ODD 2 CDC HDD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE 1 CCE CONECT HCF 1 OCF CONECT HCG 1 CCG CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCJ1 1 CCJ CONECT HCJ2 1 CCJ CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCO3 1 CCO CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCU 1 CCU CONECT HCW 1 CCW CONECT HCX 1 OCX CONECT HCY 1 CCY CONECT HCZ 1 OCZ CONECT HDA 1 CDA CONECT HDB 1 ODB CONECT HDC 1 CDC CONECT HDD 1 ODD END HET GMM 200 HETSYN GMM 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIEN HETSYN 2 GMM OYL]-ALPHA-D-IDOPYRANOSE HETNAM GMM GLUCOSE MONOMYCOLATE FORMUL GMM C66 H126 O8 RESIDUE GMN 96 CONECT O2 2 C23 C10 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 O3 CONECT C22 3 C21 C23 O1 CONECT C23 3 O2 C22 C24 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 H19 CONECT O1 2 C22 C1 CONECT O3 2 C21 C25 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT C4 4 C5 N3 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C7 N3 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 O2 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT C13 4 C14 N12 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C16 N12 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C18 N12 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C25 4 O3 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C28 4 C29 N27 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C31 N27 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C33 N27 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT N3 4 C2 C4 C6 C8 CONECT N12 4 C11 C13 C15 C17 CONECT N27 4 C26 C28 C30 C32 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET GMN 96 HETSYN GMN GALLAMINE HETNAM GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETH HETNAM 2 GMN YLETHANAMINIUM] FORMUL GMN C30 H60 N3 O3 3+ RESIDUE GMP 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GMP 33 HETNAM GMP GUANOSINE FORMUL GMP C10 H13 N5 O5 RESIDUE GMS 37 CONECT P 4 OP1 SE O5' OP2 CONECT OP1 1 P CONECT SE 2 P HS CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP2 2 P HOP2 CONECT HS 1 SE CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 END HET GMS 37 HETNAM GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE FORMUL GMS C10 H14 N5 O6 P1 Se1 RESIDUE GMU 52 CONECT OP3 2 P H3P CONECT P 4 OP3 OP2 O5' OP1 CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' NC' HB'1 HB'2 CONECT NC' 3 CB' CD' HC' CONECT CD' 4 NC' NE' NF' HD' CONECT NE' 3 CD' HE'1 HE'2 CONECT NF' 3 CD' HF'1 HF'2 CONECT OP1 1 P xxCONECT H3P 1 OP3 xxCONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 NC' CONECT HD' 1 CD' CONECT HE'1 1 NE' CONECT HE'2 1 NE' CONECT HF'1 1 NF' CONECT HF'2 1 NF' END HET GMU 52 HETNAM GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'-MONOPHOS HETNAM 2 GMU PHATE FORMUL GMU C13 H24 N5 O9 P1 RESIDUE GMV 46 CONECT O1B 2 VB H1B CONECT O2B 2 VB H2B CONECT O3B 2 VB H3B CONECT O4B 2 VB H4B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 VB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4B 1 O4B xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET GMV 46 HETNAM GMV GUANOSINE-5'-PHOSPHOVANADATE FORMUL GMV C10 H17 N5 O12 P1 V1 RESIDUE GMY 80 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O23 CONECT C3 3 C2 C4 N22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C1 C5 O25 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 C27 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O28 H10 CONECT C11 4 C10 C12 O30 H11 CONECT C12 4 C11 C13 C31 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C32 CONECT C15 4 C14 C16 O33 H15 CONECT C16 4 C15 C17 O37 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C39 CONECT C21 3 C20 N22 O40 CONECT N22 3 C3 C21 HN2 CONECT O23 1 C2 CONECT O24 1 C5 CONECT O25 2 C6 C26 CONECT C26 4 O25 H261 H262 H263 CONECT C27 4 C8 H271 H272 H273 CONECT O28 2 C10 C29 CONECT C29 4 O28 H291 H292 H293 CONECT O30 2 C11 HO0 CONECT C31 4 C12 H311 H312 H313 CONECT C32 4 C14 H321 H322 H323 CONECT O33 2 C15 C34 CONECT C34 3 O33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 HN61 HN62 CONECT O37 2 C16 C38 CONECT C38 4 O37 H381 H382 H383 CONECT C39 4 C20 H391 H392 H393 CONECT O40 1 C21 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO0 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET GMY 80 HETNAM GMY GELDANAMYCIN FORMUL GMY C29 H40 N2 O9 RESIDUE GMZ 38 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 O5 C4 C6 H8 CONECT C6 4 C5 O6 C7 H9 CONECT O6 2 C6 H10 CONECT C7 4 C6 O7 H11 H12 CONECT O7 2 C7 P2 CONECT P2 4 O7 OP4 OP5 OP6 CONECT OP4 2 P2 H13 CONECT OP5 2 P2 H14 CONECT OP6 1 P2 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 2 P1 H15 CONECT OP2 1 P1 CONECT OP3 2 P1 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 C7 CONECT H12 1 C7 xxCONECT H13 1 OP4 xxCONECT H14 1 OP5 xxCONECT H15 1 OP1 xxCONECT H16 1 OP3 END HET GMZ 38 HETNAM GMZ 1,7-di-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL GMZ C7 H16 O13 P2 RESIDUE GN1 35 CONECT C1' 4 C2' O1' O5' H1' CONECT OP1 2 P HOP1 CONECT P 4 OP1 OP2 OP3 O1' CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT O1' 2 C1' P CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT N2' 3 C2' C7' HN2' CONECT C7' 3 C8' N2' O7' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT H1' 1 C1' xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HN2' 1 N2' CONECT HO6' 1 O6' END HET GN1 35 HETSYN GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE HETNAM GN1 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRA HETNAM 2 GN1 NOSE FORMUL GN1 C8 H16 N1 O9 P1 RESIDUE GN7 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N7 H1' CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C1' C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GN7 37 HETNAM GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL GN7 C10 H14 N5 O7 P1 RESIDUE GN8 37 CONECT OAA 1 CAU CONECT CAU 3 OAA CAW NAX CONECT CAW 3 CAU CAF SAP CONECT CAF 3 CAW CAR HAF CONECT CAR 3 CAF CAQ CAK CONECT CAQ 3 CAR OAC CAT CONECT OAC 2 CAQ HAC CONECT CAT 3 CAQ NAY CAN CONECT NAY 3 CAT OAD OAB CONECT OAD 1 NAY CONECT OAB 1 NAY CONECT CAN 3 CAT CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAR CAJ HAK CONECT SAP 2 CAW CAV CONECT CAV 3 SAP SAE NAX CONECT SAE 1 CAV CONECT NAX 3 CAU CAV CAO CONECT CAO 4 NAX CAS HAO1 HAO2 CONECT CAS 3 CAO CAL CAM CONECT CAL 3 CAS CAH HAL CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAL CAG HAH CONECT HAC 1 OAC CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAL 1 CAL END HET GN8 37 HETNAM GN8 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOT HETNAM 2 GN8 HIAZOLIDIN-4-ONE FORMUL GN8 C17 H12 N2 O4 S2 RESIDUE GNA 45 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT N4 3 C4 C12 HN4 CONECT C12 3 N4 N6 N7 CONECT N6 2 C12 HN6 CONECT N7 3 C12 HN71 HN72 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HOB1 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET GNA 45 HETNAM GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID FORMUL GNA C12 H22 N4 O7 RESIDUE GNB 57 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT CD2 4 SG2 OZ1 OH1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 CL1 CL2 CH CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 N7 CONECT OH1 2 CD2 CH CONECT CH 4 CG2 OH1 HC1 HC2 CONECT N7 3 CZ O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 CONECT HC1 1 CH CONECT HC2 1 CH END HET GNB 57 HETNAM GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE FORMUL GNB C18 H24 N4 O10 S1 RESIDUE GNC 23 CONECT C1 4 N HC1 HC2 HC3 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT O 1 C CONECT CG 4 CB CD HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CD 3 NE2 OE1 CG CONECT C 3 O CA OXT CONECT CA 4 CB C N HA CONECT N 3 C1 CA H2 CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2 1 N END HET GNC 23 HETNAM GNC N~2~-methyl-L-glutamine FORMUL GNC C6 H12 N2 O3 RESIDUE GND 27 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 4 CA HN1 HN2 HN3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET GND 27 HETNAM GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID FORMUL GND C6 H15 N4 O2 1+ RESIDUE GNE 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HO1 CONECT OP2 1 P CONECT OP3 2 P HO3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C11 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 H2 CONECT CM2 3 N2 C11 HM2 CONECT N3 2 C2 C4 CONECT C11 3 N1 CM2 H11 CONECT C4 3 N9 C5 N3 xxCONECT HO1 1 OP1 xxCONECT HO3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 N2 CONECT HM2 1 CM2 CONECT H11 1 C11 END HET GNE 39 HETNAM GNE 1,N2-ETHENOGUANINE FORMUL GNE C12 H14 N5 O7 P1 RESIDUE GNF 64 CONECT O11 1 C10 CONECT C10 3 O11 C12 N9 CONECT C12 4 C10 N20 C13 H12 CONECT N20 3 C12 C21 HN20 CONECT C21 3 N20 O29 N22 CONECT O29 2 C21 C28 CONECT C28 3 O29 C27 C23 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 N22 CONECT N22 2 C21 C23 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C19 C15 H14 CONECT C19 4 C14 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C7 H81 H82 CONECT C7 4 C8 N H71 H72 CONECT N 3 C7 C5 HN CONECT C5 3 N C4 C30 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C2 H31 CONECT C2 3 C3 C31 O CONECT O 2 C2 C CONECT C 4 O H1 H2 H3A CONECT H12 1 C12 CONECT HN20 1 N20 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN 1 N CONECT H4 1 C4 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C END HET GNF 64 HETNAM GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYP HETNAM 2 GNF HENYL)AMINO]ETHYL}-L-ALANINAMIDE FORMUL GNF C25 H32 N4 O3 RESIDUE GNG 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N2 3 C2 HN21 HN22 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET GNG 32 HETNAM GNG 2'-DEOXY-GUANOSINE FORMUL GNG C10 H13 N5 O4 RESIDUE GNH 44 CONECT N3B 3 PB HN31 HN32 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN31 1 N3B CONECT HN32 1 N3B xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GNH 44 HETNAM GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GNH C10 H16 N6 O10 P2 RESIDUE GNI 55 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N20 2 C21 O13 CONECT C21 3 N20 C9 C12 CONECT C28 3 C27 C23 CL26 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 CL29 CONECT C25 3 C26 C24 O21 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 H23 CONECT C13 3 C14 O13 C12 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 H8C1 H8C2 CONECT C7 4 C8 O21 H7C1 H7C2 CONECT C5 3 C4 C30 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C30 3 C5 C31 C2 CONECT C31 3 C30 C9 H31 CONECT O 1 C CONECT C 3 O O3 C2 CONECT O3 2 C HA CONECT C2 4 C30 C H2C1 H2C2 CONECT C9 3 C21 C3 C31 CONECT O13 2 N20 C13 CONECT C12 3 C10 C21 C13 CONECT O21 2 C25 C7 CONECT CL26 1 C28 CONECT CL29 1 C26 CONECT H9 1 N9 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H31 1 C31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HA 1 O3 END HET GNI 55 HETNAM GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENY HETNAM 2 GNI L-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID FORMUL GNI C26 H20 Cl2 N2 O5 RESIDUE GNL 27 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 2 C2 C7 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 S1 N2 C8 CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET GNL 27 HETNAM GNL (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a- HETNAM 2 GNL tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol FORMUL GNL C8 H13 N1 O4 S1 RESIDUE GNP 49 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G CONECT HNB3 1 N3B xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GNP 49 HETNAM GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GNP C10 H17 N6 O13 P3 RESIDUE GNQ 70 CONECT O5 1 S CONECT S 4 O5 O4 C17 C16 CONECT O4 1 S CONECT C17 4 S C18 H171 H172 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C19 H23 CONECT C19 3 C18 C23 H19 CONECT C16 4 S CA H161 H162 CONECT CA 4 C16 N C HA CONECT N 3 CA C11 HN CONECT C11 3 N O3 N3 CONECT O3 1 C11 CONECT N3 3 C11 C15 C12 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 4 O2 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C C9 HN2 CONECT C9 4 N2 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 N1 H81 H82 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 C6 C4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C2 H5 CONECT C4 3 C7 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C5 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 CA CONECT HN 1 N CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET GNQ 70 HETNAM GNQ N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2- HETNAM 2 GNQ {[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOET HETNAM 3 GNQ HYL]MORPHOLINE-4-CARBOXAMIDE FORMUL GNQ C25 H31 F3 N4 O6 S1 RESIDUE GNR 26 CONECT OAM 1 CAH CONECT CAH 3 OAM NAG CAI CONECT NAG 3 CAH CAD HAG CONECT CAD 3 NAG CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF SAJ CONECT SAJ 2 CAE CAI CONECT CAI 4 CAH SAJ CAK HAI CONECT CAK 4 CAI CAL HAK1 HAK2 CONECT CAL 3 CAK OAN NAO CONECT OAN 1 CAL CONECT NAO 3 CAL OAP HAO CONECT OAP 2 NAO HAP CONECT HAG 1 NAG CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAO 1 NAO CONECT HAP 1 OAP END HET GNR 26 HETNAM GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HY HETNAM 2 GNR DROXYACETAMIDE FORMUL GNR C10 H10 N2 O3 S1 RESIDUE GNS 29 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 N C3 H2 CONECT N 3 C2 S1 HN CONECT S1 4 N O1S O2S O3S CONECT O1S 2 S1 H1S CONECT O2S 1 S1 CONECT O3S 1 S1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6O CONECT O4 2 C4 HO4 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H1S 1 O1S CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6O 1 O6 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET GNS 29 HETNAM GNS N-SULFO-ALPHA-D-GLUCOSAMINE FORMUL GNS C6 H13 N1 O8 S1 RESIDUE GNT 42 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H41A H42 CONECT C41 4 C4 C42 O5 H41 CONECT C42 4 C1 C41 C12 C14 CONECT O5 2 C41 C13 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H91 H92 CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C42 C11 H121 H122 CONECT C13 3 O5 C6 C14 CONECT C14 3 C42 C13 C15 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H161 H162 H163 CONECT O17 2 C6 C16 CONECT O18 2 C3 H18 CONECT C19 4 N10 H191 H192 H193 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H41 1 C41 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET GNT 42 HETNAM GNT (-)-GALANTHAMINE FORMUL GNT C17 H21 N1 O3 RESIDUE GNX 33 CONECT N 3 S1 C2 HN CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT S1 4 N O1S O2S O3S CONECT C2 4 N C1 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S12 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O12 2 S12 HO12 CONECT S12 4 O3 O12 O22 O32 CONECT O1S 1 S1 CONECT O22 1 S12 CONECT O2S 1 S1 CONECT O32 1 S12 CONECT O3S 2 S1 HO3S CONECT HN 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO3S 1 O3S END HET GNX 33 HETNAM GNX 2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose FORMUL GNX C6 H13 N1 O11 S2 RESIDUE GO0 25 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C12 CONECT C3 3 C2 N4 C8 CONECT N4 3 C3 C6 HN4 CONECT C6 3 N4 C7 C22 CONECT C7 3 C6 C8 C15 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 CL14 CONECT C10 3 C9 C12 H10 CONECT C12 3 C2 C10 H12 CONECT CL14 1 C9 CONECT C15 4 C7 C18 H15 H15A CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C22 3 C6 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO20 1 O20 CONECT HO24 1 O24 CONECT HN4 1 N4 END HET GO0 25 HETNAM GO0 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic a HETNAM 2 GO0 cid FORMUL GO0 C11 H7 Cl2 N1 O4 RESIDUE GO1 25 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C12 CONECT C3 3 C2 N4 C8 CONECT N4 3 C3 C6 HN4 CONECT C6 3 N4 C7 C22 CONECT C7 3 C6 C8 C15 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 CL14 CONECT C12 3 C2 C11 H12 CONECT CL14 1 C11 CONECT C15 4 C7 C18 H15 H15A CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C22 3 C6 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO20 1 O20 CONECT HO24 1 O24 CONECT HN4 1 N4 END HET GO1 25 HETNAM GO1 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic a HETNAM 2 GO1 cid FORMUL GO1 C11 H7 Cl2 N1 O4 RESIDUE GOA 9 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O2 H22 H21 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O2 2 C2 H2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H12 1 O12 CONECT H2 1 O2 END HET GOA 9 HETSYN GOA HYDROXYACETIC ACID; HYDROXYETHANOIC ACID HETNAM GOA GLYCOLIC ACID FORMUL GOA C2 H4 O3 RESIDUE GOB 60 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O34 CONECT C6 3 C5 C7 S17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 HO16 CONECT S17 4 C6 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 S17 C21 C27 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N33 3 C30 HN33 HN3A CONECT O34 2 C5 C35 CONECT C35 4 O34 H35 H35A H35B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO16 1 O16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET GOB 60 HETNAM GOB 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyp HETNAM 2 GOB henyl}amino)-4-oxobutanoic acid FORMUL GOB C24 H25 N3 O7 S1 RESIDUE GOI 77 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAQ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAE CBA HAI CONECT CAJ 3 CAF CBB HAJ CONECT CAK 3 CAG CBC HAK CONECT CAL 3 CAH CBD HAL CONECT CAM 3 CAN CBA HAM CONECT CAN 3 CAM CBB HAN CONECT CAO 4 CAR CAX HAO HAOA CONECT CAQ 4 O1 CAS HAQ HAQA CONECT CAR 4 CAO NBJ HAR HARA CONECT CAS 4 CAQ NBK HAS HASA CONECT CAT 4 CAV NBJ HAT HATA CONECT CAU 4 CAW NBJ HAU HAUA CONECT CAV 4 CAT NBK HAV HAVA CONECT CAW 4 CAU NBK HAW HAWA CONECT CAX 4 CAO NBL HAX HAXA CONECT CBA 3 CAI CAM CBC CONECT CBB 3 CAJ CAN CBD CONECT CBC 3 CAK CBA NBL CONECT CBD 3 CAL CBB NBL CONECT NBJ 3 CAR CAT CAU CONECT NBK 3 CAS CAV CAW CONECT NBL 3 CAX CBC CBD CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET GOI 77 HETNAM GOI 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1- HETNAM 2 GOI yl}ethyl beta-D-glucopyranoside FORMUL GOI C29 H39 N3 O6 RESIDUE GOL 14 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET GOL 14 HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL HETNAM GOL GLYCEROL FORMUL GOL C3 H8 O3 RESIDUE GOM 53 CONECT N 4 CA HN2 HN3 H CONECT C 4 CA OP3 HC1 HC2 CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 1 CD CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT OP3 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN2 1 N CONECT HN3 1 N CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GOM 53 HETNAM GOM GLUTAMOL-AMP FORMUL GOM C15 H22 N6 O9 P1 1- RESIDUE GOO 24 CONECT C7 4 O6 H7 H7A H7B CONECT O6 2 C7 C1 CONECT C1 4 O6 C2 C5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 C4 N5 H5 CONECT N5 3 C5 HN5 HN5A CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET GOO 24 HETNAM GOO (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-tr HETNAM 2 GOO iol FORMUL GOO C6 H13 N1 O4 RESIDUE GOX 25 CONECT C1 3 N1 C2 N5 CONECT N1 2 C1 O7 CONECT C2 4 C1 O2 C3 HC2 CONECT N5 3 C1 C5 HN5 CONECT O7 2 N1 HO7 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 N5 C4 C6 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HN5 1 N5 CONECT HO7 1 O7 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET GOX 25 HETSYN GOX D-GLUCONHYDROXIMO-1,5-LACTAM HETNAM GOX (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4, HETNAM 2 GOX 5-TETRAHYDROPYRIDINE-3,4,5-TRIOL FORMUL GOX C6 H12 N2 O5 RESIDUE GP0 37 CONECT C1 3 N1 C2 H1 CONECT F1 1 C2 CONECT N1 3 C1 C5 C1' CONECT C2 3 C1 F1 C3 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O5 CONECT O5 1 C5 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' C7' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 4 C3' H7' O7' H14 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H7' 1 C7' CONECT O7' 2 C7' H15 CONECT H14 1 C7' CONECT H15 1 O7' END HET GP0 37 HETNAM GP0 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]p HETNAM 2 GP0 yrimidine-2,4(1H,3H)-dione FORMUL GP0 C11 H15 F1 N2 O8 RESIDUE GP1 30 CONECT C1B 4 C2B O1B O6B H1 CONECT C2B 4 C1B C3B N2B H2 CONECT C3B 4 C2B C4B O3B H3 CONECT C4B 4 C3B C5B O4B H4 CONECT C5B 4 C4B C6B O6B H5 CONECT C6B 4 C5B O5B H61 H62 CONECT N2B 3 C2B HN21 HN22 CONECT O1B 2 C1B P4B CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O5B 2 C6B HO5 CONECT O6B 2 C1B C5B CONECT O7B 2 P4B HOP1 CONECT P4B 4 O1B O7B O8B O9B CONECT O8B 1 P4B CONECT O9B 2 P4B HOP2 CONECT H1 1 C1B CONECT H2 1 C2B CONECT H3 1 C3B CONECT H4 1 C4B CONECT H5 1 C5B CONECT H61 1 C6B CONECT H62 1 C6B CONECT HN21 1 N2B CONECT HN22 1 N2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO5 1 O5B xxCONECT HOP1 1 O7B xxCONECT HOP2 1 O9B END HET GP1 30 HETNAM GP1 GLUCOSAMINE 1-PHOSPHATE FORMUL GP1 C6 H14 N1 O8 P1 RESIDUE GP2 45 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN21 HN22 CONECT N9 3 C4 C8 C1' CONECT C8 3 N7 N9 H8 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A C3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O3B O2B CONECT O1B 1 PB CONECT O3B 2 PB H3B CONECT O2B 2 PB H2B CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2A 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A xxCONECT H3B 1 O3B xxCONECT H2B 1 O2B END HET GP2 45 HETNAM GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER FORMUL GP2 C11 H17 N5 O10 P2 RESIDUE GP3 78 CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A H21A H22A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 C5D PA CONECT C5D 4 O5D C4D H51A H52A CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3A CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2A CONECT C1D 4 N9A O4D C2D H1D CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O5E CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O5E 2 PG C5E CONECT C5E 4 O5E C4E H51B H52B CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3B CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2B CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H21B H22B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H8A 1 C8A CONECT H1A 1 N1A CONECT H21A 1 N2A CONECT H22A 1 N2A CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H1D 1 C1D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G CONECT H51B 1 C5E CONECT H52B 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3B 1 O3E CONECT H2E 1 C2E CONECT HO2B 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H1B 1 N1B CONECT H21B 1 N2B CONECT H22B 1 N2B END HET GP3 78 HETNAM GP3 DIGUANOSINE-5'-TRIPHOSPHATE FORMUL GP3 C20 H27 N10 O18 P3 RESIDUE GP4 30 CONECT C1A 4 C2A O6A O1A H1 CONECT C2A 4 C1A C3A N2A H2 CONECT C3A 4 C2A C4A O3A H3 CONECT C4A 4 C3A C5A O4A H4 CONECT C5A 4 C4A C6A O6A H5 CONECT C6A 4 C5A O5A H61 H62 CONECT N2A 3 C2A HN21 HN22 CONECT O3A 2 C3A HO3 CONECT O4A 2 C4A P4A CONECT O5A 2 C6A HO5 CONECT O6A 2 C1A C5A CONECT O7A 2 P4A HOP1 CONECT P4A 4 O4A O7A O8A O9A CONECT O8A 1 P4A CONECT O9A 2 P4A HOP2 CONECT O1A 2 C1A HO1 CONECT H1 1 C1A CONECT H2 1 C2A CONECT H3 1 C3A CONECT H4 1 C4A CONECT H5 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO3 1 O3A CONECT HO5 1 O5A xxCONECT HOP1 1 O7A xxCONECT HOP2 1 O9A CONECT HO1 1 O1A END HET GP4 30 HETNAM GP4 GLUCOSAMINE 4-PHOSPHATE FORMUL GP4 C6 H14 N1 O8 P1 RESIDUE GP5 88 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAN OAE OBG CONECT OAN 1 PCC CONECT OAE 2 PCC HAE CONECT OBG 2 PCC PCE CONECT PCE 4 OBG OAP OAG OBI CONECT OAP 1 PCE CONECT OAG 2 PCE HAG CONECT OBI 2 PCE PCG CONECT PCG 4 OBI OAR OAI OBJ CONECT OAR 1 PCG CONECT OAI 2 PCG HAI CONECT OBJ 2 PCG PCF CONECT PCF 4 OBJ OAQ OAH OBH CONECT OAQ 1 PCF CONECT OAH 2 PCF HAH CONECT OBH 2 PCF PCD CONECT PCD 4 OBH OAO OAF OBD CONECT OAO 1 PCD CONECT OAF 2 PCD HAF CONECT OBD 2 PCD CAV CONECT CAV 4 OBD CBZ HAV1 HAV2 CONECT CBZ 4 CAV OBF CBV HBZ CONECT OBF 2 CBZ CXB CONECT CBV 4 CBZ OAL CBW HBV CONECT OAL 2 CBV HAL CONECT CBW 4 CBV OAM CXB HBW CONECT OAM 2 CBW HAM CONECT CXB 4 OBF CBW NBY HXB CONECT NBY 3 CXB CAT CBR CONECT CAT 3 NBY NAX HAT CONECT NAX 2 CAT CBP CONECT CBP 3 NAX CBR CBN CONECT CBR 3 NBY CBP NAZ CONECT NAZ 2 CBR CBL CONECT CBL 3 NAZ NAB NBB CONECT NAB 3 CBL HAB1 HAB2 CONECT NBB 3 CBL CBN HBB CONECT CBN 3 CBP NBB OAD CONECT OAD 1 CBN CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HAE 1 OAE xxCONECT HAG 1 OAG xxCONECT HAI 1 OAI xxCONECT HAH 1 OAH xxCONECT HAF 1 OAF CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBZ 1 CBZ CONECT HBV 1 CBV CONECT HAL 1 OAL CONECT HBW 1 CBW CONECT HAM 1 OAM CONECT HXB 1 CXB CONECT HAT 1 CAT CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HBB 1 NBB END HET GP5 88 HETNAM GP5 DIGUANOSINE-PENTAPHOSPHATE FORMUL GP5 C20 H29 N10 O24 P5 RESIDUE GP6 33 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C5 C8 HN3 CONECT C8 3 N3 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 3 N4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL 1 C12 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET GP6 33 HETNAM GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA FORMUL GP6 C14 H13 Cl1 N4 O1 RESIDUE GP7 114 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O2P 2 P H351 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 C40 H39 CONECT O3P 2 P C1 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 H46 H46A H46B CONECT O4P 2 P C351 CONECT C351 4 O4P C361 H63 H64 CONECT C361 4C351 N1 H65 H66 CONECT N1 3C361 H67 H68 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 xxCONECT H351 1 O2P CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H63 1C351 CONECT H64 1C351 CONECT H65 1C361 CONECT H66 1C361 CONECT H67 1 N1 CONECT H68 1 N1 END HET GP7 114 HETSYN GP7 1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoetha HETSYN 2 GP7 nolamine HETNAM GP7 (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1- HETNAM 2 GP7 [(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-die HETNAM 3 GP7 noate FORMUL GP7 C36 H68 N1 O8 P1 RESIDUE GP8 44 CONECT N1 3 C1 HN11 HN12 CONECT N2 2 C1 HN2 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C5 C8 HN3 CONECT C8 3 N3 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 3 N4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O2 2 C12 C15 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET GP8 44 HETNAM GP8 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA FORMUL GP8 C20 H18 N4 O2 RESIDUE GP9 17 CONECT C2 4 C3 O2 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H41 H42 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P1 CONECT P1 4 O4 O8 O9 O10 CONECT O8 1 P1 CONECT O9 1 P1 CONECT O10 1 P1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HB 1 O3 END HET GP9 17 HETNAM GP9 (2R)-2,3-dihydroxypropyl phosphate FORMUL GP9 C3 H7 O6 P1 2- RESIDUE GPA 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CD HA CONECT C 3 CA OA1 OA2 CONECT OA1 2 C HXT CONECT OA2 1 C CONECT CD 4 CA NE HCD1 HCD2 CONECT NE 3 CD CZ HNE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 2 CZ HN21 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OA1 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE1 1 NE CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 END HET GPA 20 HETNAM GPA 2-AMINO-3-GUANIDINO-PROPIONIC ACID FORMUL GPA C4 H10 N4 O2 RESIDUE GPB 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA22 HA21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C4A CONECT C5 4 C4 H53 H52 H51 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 H101 H102 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N CB CT HA1 CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2O CONECT CT 3 CA O1 O2 CONECT O1 2 CT H1O CONECT O2 1 CT CONECT HA22 1 NA2 CONECT HA21 1 NA2 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HE2O 1 OE2 CONECT H1O 1 O1 END HET GPB 54 HETNAM GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5- HETNAM 2 GPB YL)-ETHYL]-BENZOYL]GLUTAMIC ACID FORMUL GPB C21 H23 N5 O5 RESIDUE GPC 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H21G H22G CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G C1D CONECT C1D 4 N9G C2D O4D H1D CONECT C2D 4 C1D F2D C3D H2D CONECT F2D 1 C2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D PC CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51G H52G CONECT O5D 2 C5D HO5G CONECT PC 4 O3D O1C O2C O5B CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT O5B 2 PC C5X CONECT C5X 4 O5B C4X H51C H52C CONECT C4X 4 C5X O4B C3X H4B CONECT O4B 2 C4X C1X CONECT C3X 4 C4X O3B C2X H3B CONECT O3B 2 C3X HO3C CONECT C2X 4 C3X O2B C1X H2B CONECT O2B 2 C2X HO2C CONECT C1X 4 O4B C2X N1C H1B CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C O2X N3C CONECT O2X 1 CC2 CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C N4C CC5 CONECT N4C 3 CC4 H41C H42C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT H1G 1 N1G CONECT H21G 1 N2G CONECT H22G 1 N2G CONECT H8G 1 C8G CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H51G 1 C5D CONECT H52G 1 C5D CONECT HO5G 1 O5D xxCONECT HOC2 1 O2C CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4B 1 C4X CONECT H3B 1 C3X CONECT HO3C 1 O3B CONECT H2B 1 C2X CONECT HO2C 1 O2B CONECT H1B 1 C1X CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H5C 1 CC5 CONECT H6C 1 CC6 END HET GPC 64 HETNAM GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE FORMUL GPC C19 H24 F1 N8 O11 P1 RESIDUE GPD 63 CONECT N4A 3 C4G HN4A HN4B CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G H6GA H6GB CONECT O5G 2 C5G C1G CONECT C3G 4 C4G C2G H3G H3GA CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT HN4A 1 N4A CONECT HN4B 1 N4A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G 1 C6G CONECT H6GA 1 C6G CONECT H6GB 1 C6G CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G xxCONECT HO4P 1 O4P xxCONECT HO1P 1 O1P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET GPD 63 HETNAM GPD (2R,3S,5S,6R)-5-amino-3-hydroxy-6-methyl-oxan-2-yl FORMUL GPD C16 H26 N6 O13 P2 RESIDUE GPE 27 CONECT P 4 O11 O12 O14 O13 CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O14 2 P HO4 CONECT O13 1 P CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 HO1 CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 C11 N H121 H122 CONECT N 3 C12 HN1 HN2 xxCONECT HO4 1 O14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O31 CONECT HO2 1 O21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN1 1 N CONECT HN2 1 N END HET GPE 27 HETNAM GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE FORMUL GPE C5 H14 N1 O6 P1 RESIDUE GPF 18 CONECT C1 4 P1 N1 H1 H1A CONECT C2 4 C3 N1 H2 H2A CONECT C3 3 C2 O4 O5 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 1 C3 CONECT P1 4 C1 O1 O2 O3 CONECT O5 2 C3 HO5 CONECT N1 3 C1 C2 HN1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN1 1 N1 END HET GPF 18 HETNAM GPF N-(phosphonomethyl)glycine FORMUL GPF C3 H8 N1 O5 P1 RESIDUE GPG 68 CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A H21A H22A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 C5D HO5A CONECT C5D 4 O5D C4D H51A H52A CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3A CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D P CONECT C1D 4 N9A O4D C2D H1D CONECT P 4 O2D O1P O2P O5E CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5E 2 P C5E CONECT C5E 4 O5E C4E H51B H52B CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3B CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2B CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H21B H22B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H8A 1 C8A CONECT H1A 1 N1A CONECT H21A 1 N2A CONECT H22A 1 N2A CONECT HO5A 1 O5D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H2D 1 C2D CONECT H1D 1 C1D xxCONECT HOP2 1 O2P CONECT H51B 1 C5E CONECT H52B 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3B 1 O3E CONECT H2E 1 C2E CONECT HO2B 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H1B 1 N1B CONECT H21B 1 N2B CONECT H22B 1 N2B END HET GPG 68 HETNAM GPG GUANYLYL-2',5'-PHOSPHOGUANOSINE FORMUL GPG C20 H25 N10 O12 P1 RESIDUE GPH 33 CONECT C1 4 C2 O5 O101 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P1 CONECT P1 4 O4 O8 O9 O10 CONECT O8 1 P1 CONECT O9 2 P1 H13 CONECT O10 2 P1 H14 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT O101 2 C1 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO7 1 O7 xxCONECT H13 1 O9 xxCONECT H14 1 O10 CONECT H15 1O101 END HET GPH 33 HETNAM GPH 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL GPH C7 H15 O10 P1 RESIDUE GPI 54 CONECT C2 4 N6 C3 C1 H2 CONECT N6 3 C2 C5 C7 CONECT C5 4 N6 C4 H51 H52 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 H41 H42 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C14 CONECT C14 4 O2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT N19 2 C20 C18 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C16 C22 C18 CONECT C18 3 N19 C17 H18 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C12 C13 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C13 4 C9 H131 H132 H133 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET GPI 54 HETSYN GPI GPI-1046 HETNAM GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENT HETNAM 2 GPI YL]-2-PYRROLIDINECARBOXYLATE FORMUL GPI C20 H28 N2 O4 RESIDUE GPJ 19 CONECT P1 4 O1 O2 O3 C1 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 2 C3 HO4 CONECT O5 1 C3 CONECT C1 4 P1 N1 H11 H12 CONECT C2 4 C3 N1 H21 H22 CONECT C3 3 O4 O5 C2 CONECT N1 4 C1 C2 HN HN11 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N1 CONECT HN11 1 N1 END HET GPJ 19 HETNAM GPJ GLYPHOSATE FORMUL GPJ C3 H9 N1 O5 P1 1+ RESIDUE GPK 33 CONECT C1 3 C2 N1' H1 CONECT F1 1 C2 CONECT C2 3 C1 F1 C3 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O5 N1' CONECT O5 1 C5 CONECT C1' 4 N1' C2' O5' H1' CONECT N1' 3 C1 C5 C1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT HN4 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPK 33 HETNAM GPK 5-fluoro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H) HETNAM 2 GPK -dione FORMUL GPK C10 H13 F1 N2 O7 RESIDUE GPL 59 CONECT P 4 O1P O2P O5' NZ CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 P CE HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HXT 1 OXT END HET GPL 59 HETNAM GPL LYSINE GUANOSINE-5'-MONOPHOSPHATE FORMUL GPL C16 H26 N7 O9 P1 RESIDUE GPM 31 CONECT C1 4 C2 C7 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 C1 P H71 H72 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET GPM 31 HETSYN GPM Alpha-1 phosphonomethylene-D-glucopyranose HETNAM GPM GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID FORMUL GPM C7 H15 O8 P1 RESIDUE GPN 38 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GPN 38 HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE FORMUL GPN C11 H16 N7 O4 1+ RESIDUE GPO 33 CONECT OXT 2 C1 HOXT CONECT C1 4 OXT C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT P 4 O4 O2A O3A O4A CONECT O2A 1 P CONECT O3A 2 P HO3A CONECT O4A 2 P HO4A CONECT HOXT 1 OXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO7 1 O7 xxCONECT HO3A 1 O3A xxCONECT HO4A 1 O4A END HET GPO 33 HETNAM GPO 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL GPO C7 H15 O10 P1 RESIDUE GPP 39 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET GPP 39 HETNAM GPP GERANYL DIPHOSPHATE FORMUL GPP C10 H20 O7 P2 RESIDUE GPQ 33 CONECT N1 3 C2 C6 C1' CONECT CL1 1 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 CL1 C4 C6 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPQ 33 HETNAM GPQ 5-chloro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H) HETNAM 2 GPQ -dione FORMUL GPQ C10 H13 Cl1 N2 O7 RESIDUE GPR 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 END HET GPR 62 HETNAM GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN HETNAM 2 GPR ANTHRENE FORMUL GPR C24 H27 N3 O7 S1 RESIDUE GPS 62 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT O5 2 CA5 HO5 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT CA1 4 C1 N1 CB1 HA1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CA4 4 CA5 CB4 SG2 HA4 CONECT CA5 4 O5 CA4 CB5 HA5 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CB4 3 CA4 CG4 CH4 CONECT CB5 3 CA5 CG5 CH5 CONECT CD1 3 N2 OE1 CG1 CONECT CD4 3 CE4 CG4 HD4 CONECT CD5 3 CE5 CG5 HD5 CONECT OE1 1 CD1 CONECT CE4 3 CD4 CZ4 HE4 CONECT CE5 3 CD5 CZ5 HE5 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 CA4 CB2 CONECT CG4 3 CB4 CD4 HG4 CONECT CG5 3 CB5 CD5 HG5 CONECT CH4 3 CB4 CH5 CZ4 CONECT CH5 3 CB5 CH4 CZ5 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CZ5 3 CE5 CH5 HZ5 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT HO12 1 O12 CONECT HO32 1 O32 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG4 1 CG4 CONECT HG5 1 CG5 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 END HET GPS 62 HETNAM GPS L-gamma-glutamyl-S-[(9S,10S)-10-hydroxy-9,10-dihydrophe HETNAM 2 GPS nanthren-9-yl]-L-cysteinylglycine FORMUL GPS C24 H27 N3 O7 S1 RESIDUE GPT 43 CONECT C1 4 C2 F21 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C19 H3 CONECT C4 4 C3 C6 C7 O5 CONECT C6 4 C4 H6 H6A H6B CONECT F21 1 C1 CONECT C19 3 C3 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C7 HN18 CONECT C7 4 C4 N18 C16 C8 CONECT C16 3 C7 O17 H16 CONECT O17 1 C16 CONECT C8 4 C7 O15 C9 H8 CONECT O15 2 C8 HO15 CONECT C9 4 C8 C14 C10 H9 CONECT C14 4 C9 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O5 2 C4 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN18 1 N18 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO5 1 O5 END HET GPT 43 HETNAM GPT (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy HETNAM 2 GPT l]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidin HETNAM 3 GPT e-2-carbaldehyde FORMUL GPT C15 H22 F1 N1 O4 RESIDUE GPU 33 CONECT N1 3 C2 C6 C1' CONECT BR1 1 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 BR1 C4 C6 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPU 33 HETNAM GPU 5-bromo-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)- HETNAM 2 GPU dione FORMUL GPU C10 H13 Br1 N2 O7 RESIDUE GPV 33 CONECT I 1 C5 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 I C4 C6 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPV 33 HETNAM GPV 1-(beta-D-glucopyranosyl)-5-iodopyrimidine-2,4(1H,3H)-d HETNAM 2 GPV ione FORMUL GPV C10 H13 I1 N2 O7 RESIDUE GPW 36 CONECT F1 1 C7 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT F2 1 C7 CONECT O2 1 C2 CONECT F3 1 C7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 F1 F2 F3 C5 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPW 36 HETNAM GPW 1-(beta-D-glucopyranosyl)-5-(trifluoromethyl)pyrimidine HETNAM 2 GPW -2,4(1H,3H)-dione FORMUL GPW C11 H13 F3 N2 O7 RESIDUE GPX 45 CONECT P1 4 O11 O21 O3' O2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O11 2 P1 HO1 CONECT O21 1 P1 CONECT O3' 2 P1 C3' CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 P1 C2' CONECT C3' 4 O3' C4' C2' H3' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 xxCONECT HO1 1 O11 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' END HET GPX 45 HETNAM GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE FORMUL GPX C10 H14 N5 O13 P3 RESIDUE GQL 41 CONECT C1 3 C2 C7 C10 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 C27 C21 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 N6 H5 CONECT C7 3 C1 N8 N6 CONECT C9 3 C10 N8 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C13 O12 CONECT C13 3 C11 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C19 4 O18 H19 H19A H19B CONECT O18 2 C19 C17 CONECT C17 3 O18 C20 C16 CONECT C20 3 C13 C17 H20 CONECT C16 3 C15 C17 H16 CONECT O12 2 C11 HO12 CONECT N8 2 C7 C9 CONECT N6 2 C5 C7 CONECT C27 3 C3 C25 H27 CONECT C25 3 C27 F26 C24 CONECT F26 1 C25 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 F23 C21 CONECT F23 1 C22 CONECT C21 3 C3 C22 H21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H16 1 C16 CONECT HO12 1 O12 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H21 1 C21 END HET GQL 41 HETNAM GQL (E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3- HETNAM 2 GQL ylidene](3-methoxyphenyl)methanol FORMUL GQL C21 H14 F2 N2 O2 RESIDUE GR0 60 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 O1 O1A O2A O3A CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT O1A 1 PA CONECT C20 4 C18 H20 H20A H20B CONECT O2A 2 PA H34 CONECT O3A 2 PA H35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 xxCONECT H34 1 O2A xxCONECT H35 1 O3A END HET GR0 60 HETSYN GR0 (10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1 HETSYN 2 GR0 -yl dihydrogen phosphate HETNAM GR0 GERANYLGERANYL MONOPHOSPHATE FORMUL GR0 C20 H35 O4 P1 RESIDUE GR1 69 CONECT N1 3 C7 C26 C1 CONECT C7 4 N1 C27 H72 H71 CONECT O1 1 C26 CONECT C8 3 C9 C24 C6 CONECT C9 3 C8 C3 H9 CONECT C17 4 C18 C16 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 3 C20 N2 N3 CONECT N2 2 C21 H2N CONECT N3 3 C21 H32 H31 CONECT O2 1 C15 CONECT O2A 2 C15 H2O CONECT O3 2 C13 H3 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C25 CONECT C12 3 C10 C11 C22 CONECT C13 4 O3 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C22 3 C12 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C8 C23 C25 CONECT C25 3 C11 C24 H25 CONECT C3 3 C9 C4 H3C1 CONECT C4 3 C3 C5 H4 CONECT C26 3 N1 O1 C5 CONECT C5 3 C4 C26 C6 CONECT C6 3 C8 C5 H6 CONECT C27 4 C7 H273 H272 H271 CONECT C1 4 N1 C2 H12 H11 CONECT C2 4 C1 H23A H22A H21 CONECT C16 4 C17 C10 C15 H16 CONECT C15 3 O2 O2A C16 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H9 1 C9 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H2N 1 N2 CONECT H32 1 N3 CONECT H31 1 N3 CONECT H2O 1 O2A CONECT H3 1 O3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H3C1 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H23A 1 C2 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H16 1 C16 END HET GR1 69 HETSYN GR1 GR179849 HETNAM GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDR HETNAM 2 GR1 OXY-INDAN-1-YL]-HEXANOIC ACID FORMUL GR1 C27 H35 N3 O4 RESIDUE GR3 85 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O36 H3 CONECT C4 4 C3 C5 C29 C30 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C22 4 C23 C20 H221 H222 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 H301 H302 H303 CONECT O31 1 C29 CONECT O32 2 C16 HO3 CONECT O33 1 C21 CONECT O34 2 C29 HO4 CONECT O35 1 C23 CONECT O36 2 C3 C37 CONECT C37 3 O36 C38 O39 CONECT C38 4 C37 H381 H382 H383 CONECT O39 1 C37 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO3 1 O32 CONECT HO4 1 O34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H20 1 C20 CONECT H21 1 C21 END HET GR3 85 HETNAM GR3 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HY HETNAM 2 GR3 DROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14 HETNAM 3 GR3 ,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4 HETNAM 4 GR3 -CARBOXYLIC ACID FORMUL GR3 C32 H46 O7 RESIDUE GR4 108 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O36 H3 CONECT C4 4 C3 C5 C29 C30 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 O2 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C22 4 C23 C20 H221 H222 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C14 O1 H281 H282 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 H301 H302 H303 CONECT O31 1 C29 CONECT O32 2 C16 HO3 CONECT O33 1 C21 CONECT O34 2 C29 C32 CONECT O35 1 C23 CONECT O36 2 C3 C37 CONECT C37 3 O36 C38 O39 CONECT C38 4 C37 H381 H382 H383 CONECT O39 1 C37 CONECT O1 2 C28 HO1 CONECT O2 2 C12 HO2 CONECT O3 2 C32 C36 CONECT C32 4 O34 O3 C33 H32 CONECT C33 4 C32 C34 O6 H33 CONECT C34 4 C33 C35 O5 H34 CONECT C35 4 C34 C36 O4 H35 CONECT C36 4 O3 C35 C31 H36 CONECT O4 2 C35 HO4 CONECT O5 2 C34 HO5 CONECT O6 2 C33 HO6 CONECT C31 4 C36 O7 H311 H312 CONECT O7 2 C31 HO7 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO3 1 O32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO7 1 O7 CONECT H20 1 C20 CONECT H21 1 C21 END HET GR4 108 HETNAM GR4 R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,1 HETNAM 2 GR4 6-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5, HETNAM 3 GR4 6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENT HETNAM 4 GR4 A[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER FORMUL GR4 C38 H56 O14 RESIDUE GR6 86 CONECT C1 3 C2 C6 O38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O40 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C4 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C44 H14 H14A CONECT C15 4 N10 C16 H15 H15A CONECT C16 4 C15 O17 C18 H16 CONECT O17 2 C16 HO17 CONECT C18 4 C16 N19 C31 H18 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 C30 H23 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 C26 CONECT C26 4 O25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C23 C26 C29 H30 CONECT C31 4 C18 C37 H31 H31A CONECT C32 3 C33 C37 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C32 C36 CONECT O38 2 C1 C39 CONECT C39 4 O38 H39 H39A H39B CONECT O40 2 C3 C41 CONECT C41 4 O40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 C44 H43 CONECT C44 3 C14 C43 H44 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET GR6 86 HETNAM GR6 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1- HETNAM 2 GR6 benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6 HETNAM 3 GR6 ,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2- HETNAM 4 GR6 yl]propyl}carbamate FORMUL GR6 C32 H42 N2 O9 S1 RESIDUE GR9 55 CONECT C1 4 N2 C6 H11C H12C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 4 N2 C5 H41C H42C CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C5 S7 C6 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C17 N21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N31 CONECT C20 3 C19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT N31 3 C19 H311 H312 CONECT C6 4 C1 N6 H61C H62C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 END HET GR9 55 HETNAM GR9 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 GR9 N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE FORMUL GR9 C21 H23 N7 O3 S1 RESIDUE GRA 98 CONECT O9A 2 P3X HO9A CONECT P3X 4 O9A O7A O8A O3X CONECT O7A 2 P3X HO7A CONECT O8A 1 P3X CONECT O3X 2 P3X C3X CONECT C3X 4 O3X C2X C4X H3X CONECT C2X 4 C3X O2X C1X H2X CONECT O2X 2 C2X HO2X CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 C2X O4X N9A H1X CONECT N9A 3 C1X C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C2A C6A CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 C5X P1A CONECT P1A 4 O5X O1A O2A O3A CONECT O1A 2 P1A HO1A CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4A CONECT O5A 1 P2A CONECT O6A 2 P2A C13 CONECT C13 4 O6A C12 H13 H13A CONECT C12 4 C13 C15 C16 C14 CONECT C15 4 C12 H15 H15A H15B CONECT C16 4 C12 H16 H16A H16B CONECT C14 4 C12 O1 C1 H14 CONECT O1 2 C14 HO1 CONECT C1 3 C14 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H2 H2B CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H5 H5A CONECT C6 4 C5 S1 H6 H6A CONECT S1 2 C6 C7 CONECT C7 3 S1 O4 C8 CONECT O4 1 C7 CONECT C8 4 C7 C9 H8 H8B CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O5 O6 CONECT O5 1 C11 CONECT O6 2 C11 HO6 xxCONECT HO9A 1 O9A xxCONECT HO7A 1 O7A CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H5X 1 C5X CONECT H5XA 1 C5X xxCONECT HO1A 1 O1A xxCONECT HO4A 1 O4A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO6 1 O6 END HET GRA 98 HETNAM GRA glutaryl-coenzyme A FORMUL GRA C26 H42 N7 O19 P3 S1 RESIDUE GRB 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT BR 1 C8 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 BR N7 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET GRB 38 HETNAM GRB 8-bromoguanosine 5'-(dihydrogen phosphate) FORMUL GRB C10 H13 Br1 N5 O8 P1 RESIDUE GRC 49 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H5 CONECT O1A 2 PA H6 CONECT O1B 1 PB CONECT O1G 2 PG H7 CONECT C2' 4 C1' C3' H8 H9 CONECT O2A 1 PA CONECT O2B 2 PB H10 CONECT O2G 2 PG H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O3A 2 PA PB CONECT C3B 4 PB PG CL1 H14 CONECT CL1 1 C3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H15 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H16 H17 CONECT O5' 2 PA C5' CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 O1A CONECT H7 1 O1G CONECT H8 1 C2' CONECT H9 1 C2' xxCONECT H10 1 O2B xxCONECT H11 1 O2G CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C3B CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' END HET GRC 49 HETNAM GRC 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)p HETNAM 2 GRC hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine FORMUL GRC C11 H17 Cl1 N5 O12 P3 RESIDUE GRD 78 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N7 N9 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAN 3 CAL CAQ HAN CONECT CAL 3 CAN CAM HAL CONECT CAU 4 CAT N1C HAU HAUA CONECT CBM 3 CAQ CAW CAP CONECT CAQ 3 CAN CBM HAQ CONECT CAA 4 CAS HAA HAAA HAAB CONECT OAH 1 CBJ CONECT OAG 1 CBI CONECT CAS 4 CAA CBS HAS HASA CONECT CAT 4 CAU CAV HAT HATA CONECT N7 2 C5 C8 CONECT N9 3 C4 C8 CAV CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT OAI 1 CBK CONECT CBK 3 OAI N1C CBU CONECT N1C 3 CAU CBK HN1C CONECT CAV 4 CAT N9 HAV HAVA CONECT CBU 4 CBK OAJ CBS HBU CONECT OAJ 2 CBU HOAJ CONECT CBS 4 CAS CBU N1E HBS CONECT N1E 3 CBS CBJ HN1E CONECT CBJ 3 OAH N1E CBR CONECT CBR 4 CBJ CAY N1D HBR CONECT CAY 4 CBR CBP HAY HAYA CONECT CBP 4 CAY CAB CAC HBP CONECT CAB 4 CBP HAB HABA HABB CONECT CAC 4 CBP HAC HACA HACB CONECT N1D 3 CBR CBI HN1D CONECT CBI 3 OAG N1D OBF CONECT OBF 2 CBI CAW CONECT CAW 4 CBM OBF HAW HAWA CONECT CAP 3 CBM CAM HAP CONECT CAM 3 CAL CAP HAM CONECT H8 1 C8 CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAQ 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN1C 1 N1C CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBU 1 CBU CONECT HOAJ 1 OAJ CONECT HBS 1 CBS CONECT HN1E 1 N1E CONECT HBR 1 CBR CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HBP 1 CBP CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HN1D 1 N1D CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAP 1 CAP CONECT HAM 1 CAM END HET GRD 78 HETNAM GRD benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propy HETNAM 2 GRD lamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxo HETNAM 3 GRD pentan-2-ylcarbamate FORMUL GRD C27 H38 N8 O5 RESIDUE GRE 17 CONECT C1A 3 O1A O2A C1 CONECT O1A 1 C1A CONECT O2A 2 C1A HO2A CONECT C1 3 C1A C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O2 2 C2 HO2 CONECT O6 2 C6 HO6 CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO6 1 O6 END HET GRE 17 HETNAM GRE 2,6-DIHYDROXYBENZOIC ACID FORMUL GRE C7 H6 O4 RESIDUE GRF 26 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 H191 H192 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 H16 CONECT O17 1 P15 CONECT O18 2 P15 H18 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H191 1 N19 CONECT H192 1 N19 xxCONECT H16 1 O16 xxCONECT H18 1 O18 END HET GRF 26 HETNAM GRF 5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE FORMUL GRF C5 H12 N1 O7 P1 RESIDUE GRG 65 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C3 HC51 HC52 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 O1 HC11 HC12 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA H1AO CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 xxCONECT H1AO 1 O1A xxCONECT H1BO 1 O1B xxCONECT H2BO 1 O2B END HET GRG 65 HETNAM GRG GERANYLGERANYL DIPHOSPHATE FORMUL GRG C20 H36 O7 P2 RESIDUE GRI 31 CONECT CAA 4 OAM HAA HAAA HAAB CONECT OAB 1 CAN CONECT OAC 1 CAJ CONECT OAD 2 CAN HOAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAQ HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAP HAH CONECT CAI 3 CAE CAR HAI CONECT CAJ 3 OAC CAO HAJ CONECT NAK 2 CAR CAS CONECT NAL 2 CAT CAU CONECT OAM 2 CAA CAP CONECT CAN 3 OAB OAD CAQ CONECT CAO 3 CAG CAJ CAS CONECT CAP 3 CAH OAM CAU CONECT CAQ 3 CAF CAN CAT CONECT CAR 3 CAI NAK CAT CONECT CAS 3 NAK CAO CAU CONECT CAT 3 NAL CAQ CAR CONECT CAU 3 NAL CAP CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET GRI 31 HETNAM GRI 6-formyl-9-methoxyphenazine-1-carboxylic acid FORMUL GRI C15 H10 N2 O4 RESIDUE GRL 79 CONECT C11 4 C12 C16 O13 H11 CONECT C12 4 C11 C15 H121 H122 CONECT O1 2 C14 C1 CONECT C14 4 O1 C2 H141 H142 CONECT C15 4 C12 C2 C1 H15 CONECT C16 4 C11 C1 H161 H162 CONECT C2 4 C14 C15 H21 H22A CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 C23 N21 C31 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O21 1 C21 CONECT N21 3 C21 C22 HN21 CONECT C31 4 C22 C32 O31 H31 CONECT C32 4 C31 N31 H321 H322 CONECT C33 4 C34 N31 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT O31 2 C31 HO31 CONECT O32 1 S31 CONECT O33 1 S31 CONECT N31 3 C32 C33 S31 CONECT S31 4 O32 O33 N31 C41 CONECT C41 3 S31 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C3 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C3 4 C44 O2 H31A H32 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN21 1 N21 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET GRL 79 HETNAM GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3 HETNAM 2 GRL S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFO HETNAM 3 GRL NAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE FORMUL GRL C29 H40 N2 O7 S1 RESIDUE GRM 59 CONECT C1 4 C2 C3 N4 H1 CONECT C2 4 C1 H2 H2A H2B CONECT C3 3 C1 C23 C27 CONECT N4 3 C1 C5 C9 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N4 C8 H9 H9A CONECT C10 3 C7 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O20 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O20 2 C16 C21 CONECT C21 4 O20 O22 H21 H21A CONECT O22 2 C17 C21 CONECT C23 3 C3 C24 C28 CONECT C24 3 C23 C25 C31 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C3 C26 H27 CONECT C28 3 C23 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET GRM 59 HETNAM GRM N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-y HETNAM 2 GRM lethyl]piperidine-4-carboxamide FORMUL GRM C26 H28 N2 O3 RESIDUE GRO 21 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C1' HC2 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' HC6' CONECT C5' 3 C6' C4' HC5' CONECT C4' 3 C5' C3' HC4' CONECT C3' 3 C4' C2' HC3' CONECT C2' 3 C1' C3' HC2' CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC6' 1 C6' CONECT HC5' 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HC2' 1 C2' END HET GRO 21 HETNAM GRO R-2-PHENYL-PROPRIONIC ACID FORMUL GRO C9 H10 O2 RESIDUE GRP 86 CONECT N4A 2 C4G C17 CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G H6GA H6GB CONECT O5G 2 C5G C1G CONECT C3G 4 C4G C2G H3G H3GA CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5* CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* H5* H5*A CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* HO3* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* HO2* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G 1 C6G CONECT H6GA 1 C6G CONECT H6GB 1 C6G CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G xxCONECT HO4P 1 O4P xxCONECT HO1P 1 O1P CONECT H5* 1 C5* CONECT H5*A 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HO3* 1 O3* CONECT H2* 1 C2* CONECT HO2* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT C17 3 N4A C18 H25 CONECT C18 3 C17 C20 C21 CONECT N71 2 C19 C22 CONECT C19 3 N71 C20 C23 CONECT C20 3 C18 C19 O14 CONECT C21 3 C18 C22 C24 CONECT C22 3 N71 C21 H26 CONECT O14 2 C20 H27 CONECT C23 4 C19 H28 H29 H30 CONECT C24 4 C21 O15 H33 H34 CONECT H25 1 C17 CONECT H26 1 C22 CONECT H27 1 O14 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT O15 2 C24 P3 CONECT P3 4 O15 O16 O17 O18 CONECT O16 2 P3 H32 CONECT O17 2 P3 H31 xxCONECT H31 1 O17 xxCONECT H32 1 O16 CONECT O18 1 P3 CONECT H33 1 C24 CONECT H34 1 C24 END HET GRP 86 HETNAM GRP [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9 HETNAM 2 GRP -yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S HETNAM 3 GRP ,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phospho HETNAM 4 GRP nooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methylte HETNAM 5 GRP trahydro-2H-pyran-2-yl dihydrogen diphosphate FORMUL GRP C24 H34 N7 O18 P3 RESIDUE GRR 38 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAM 4 CAA CAQ HAM HAMA CONECT CAQ 3 CAM CAJ CAI CONECT CAJ 3 CAQ CAL HAJ CONECT CAL 3 CAJ CAS HAL CONECT CAI 3 CAQ CAK HAI CONECT CAK 3 CAI CAS HAK CONECT CAS 3 CAL CAK OAO CONECT OAO 2 CAS CAT CONECT CAT 4 OAO CAP CAN HAT CONECT CAP 3 CAT OAC OAB CONECT OAC 2 CAP HOAC CONECT OAB 1 CAP CONECT CAN 4 CAT CAR HAN HANA CONECT CAR 3 CAN CAG CAH CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAR CAF HAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HOAC 1 OAC CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET GRR 38 HETNAM GRR (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid FORMUL GRR C17 H18 O3 RESIDUE GS 37 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 1 P CONECT S2P 2 P HSP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSP2 1 S2P xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GS 37 HETNAM GS GUANOSINE-5'-THIO-MONOPHOSPHATE FORMUL GS C10 H14 N5 O6 P1 S1 RESIDUE GS1 24 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 HS1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HS1 1 S1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GS1 24 HETNAM GS1 1-THIO-BETA-D-GLUCOPYRANOSE FORMUL GS1 C6 H12 O5 S1 RESIDUE GS2 66 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 F1 C5 CONECT F1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N2 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 N3 C27 CONECT N3 2 C9 C10 CONECT C10 3 N3 N4 N7 CONECT N4 3 C10 C11 HN4 CONECT C11 3 N4 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N5 C16 CONECT N5 3 C13 C14 C20 CONECT C14 3 N5 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C11 C17 O2 CONECT O2 2 C18 C19 CONECT C19 4 O2 H19 H19A H19B CONECT C20 3 N5 O3 C21 CONECT O3 1 C20 CONECT C21 4 C20 N6 H21 H21A CONECT N6 3 C21 C22 C23 CONECT C22 4 N6 H22 H22A H22B CONECT C23 4 N6 H23 H23A H23B CONECT N7 2 C10 C24 CONECT C24 3 N7 N8 C27 CONECT N8 3 C24 C25 HN8 CONECT C25 3 N8 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C9 C24 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN8 1 N8 CONECT H25 1 C25 CONECT H26 1 C26 END HET GS2 66 HETNAM GS2 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl] HETNAM 2 GS2 amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro- HETNAM 3 GS2 N-methylbenzamide FORMUL GS2 C27 H27 F1 N8 O3 RESIDUE GS3 69 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N1 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 N2 N6 CONECT N2 2 C8 C9 CONECT C9 3 N2 N3 C17 CONECT N3 3 C9 C10 HN3 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F1 C15 CONECT F1 1 C14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 O2 N4 CONECT O2 1 C16 CONECT N4 3 C16 HN4 HN4A CONECT C17 3 C9 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N5 H19 CONECT N5 3 C19 C20 HN5 CONECT C20 3 C17 N5 N6 CONECT N6 2 C8 C20 CONECT N7 3 C4 C21 C24 CONECT C21 4 N7 C22 H21 H21A CONECT C22 4 C21 N8 H22 H22A CONECT N8 3 C22 C23 C25 CONECT C23 4 N8 C24 H23 H23A CONECT C24 4 N7 C23 H24 H24A CONECT C25 4 N8 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET GS3 69 HETNAM GS3 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazi HETNAM 2 GS3 n-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]am HETNAM 3 GS3 ino}benzamide FORMUL GS3 C27 H31 F1 N8 O2 RESIDUE GS4 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 C5 H4 CONECT S4 2 C4 HS4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HS4 1 S4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GS4 24 HETNAM GS4 4-THIO-BETA-D-GLUCOPYRANOSE FORMUL GS4 C6 H12 O5 S1 RESIDUE GS5 52 CONECT CL 1 C13 CONECT C13 3 CL C14 C10 CONECT C14 3 C13 C11 H14 CONECT C11 3 C14 C6 H11 CONECT C6 3 C11 C5 S3 CONECT C5 3 C6 C10 C2 CONECT C10 3 C13 C5 H10 CONECT C2 3 C5 C1 H2 CONECT C1 3 C2 S4 S3 CONECT S4 4 C1 O8 O9 N7 CONECT O8 1 S4 CONECT O9 1 S4 CONECT N7 3 S4 C12 H7 CONECT C12 4 N7 C15 C16 H12 CONECT C15 3 C12 O19 N18 CONECT O19 1 C15 CONECT C16 4 C12 C20 H161 H162 CONECT C20 4 C16 N18 H201 H202 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 H261 H262 CONECT C28 4 C26 O30 H281 H282 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 H291 H292 CONECT C27 4 N24 C29 H271 H272 CONECT S3 2 C6 C1 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET GS5 52 HETNAM GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX HETNAM 2 GS5 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON HETNAM 3 GS5 AMIDE FORMUL GS5 C19 H22 Cl1 N3 O5 S2 RESIDUE GS6 52 CONECT CL 1 C1 CONECT C1 3 CL C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C6 3 C5 S1 S2 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S2 2 C3 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET GS6 52 HETNAM GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX HETNAM 2 GS6 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON HETNAM 3 GS6 AMIDE FORMUL GS6 C19 H22 Cl1 N3 O5 S2 RESIDUE GS7 55 CONECT C11 3 N2 C19 N3 CONECT N2 2 C11 C10 CONECT C19 3 C11 C22 C20 CONECT C22 3 C19 N5 N6 CONECT N5 3 C22 C21 HN5 CONECT C21 3 N5 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N6 2 C22 C10 CONECT C10 3 N2 N6 N1 CONECT N1 3 C10 C9 HN1 CONECT C9 3 N1 C2 C8 CONECT C2 3 C9 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C4 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C5 4 C4 S H5 H5A CONECT S 4 C5 O2 O3 C6 CONECT O2 1 S CONECT O3 1 S CONECT C6 4 S H6 H6A H6B CONECT O4 1 C18 CONECT C18 3 O4 N4 C17 CONECT N4 3 C18 HN4 HN4A CONECT C17 3 C18 C16 C12 CONECT C16 3 C17 F C15 CONECT F 1 C16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 N3 CONECT N3 3 C11 C12 HN3 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN3 1 N3 END HET GS7 55 HETNAM GS7 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]ph HETNAM 2 GS7 enyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benza HETNAM 3 GS7 mide FORMUL GS7 C22 H21 F1 N6 O4 S1 RESIDUE GS9 40 CONECT C1 4 O5 S1 C2 H1 CONECT O5 2 C1 C5 CONECT S1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HD CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 O5 C4 C6 H5 CONECT C80 3 C90 C7 H80 CONECT O6 2 C6 HC CONECT C6 4 C5 O6 H61C H62C CONECT C90 3 C80 C14 H90 CONECT C7 3 S1 C80 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C90 C9 C13 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H80 1 C80 CONECT H90 1 C90 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HC 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HD 1 O3 CONECT H13 1 C13 END HET GS9 40 HETNAM GS9 NAPHTHALEN-2-YL 1-THIO-BETA-D-GALACTOPYRANOSIDE FORMUL GS9 C16 H18 O5 S1 RESIDUE GSA 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET GSA 28 HETNAM GSA O4-SULFONYLGALACTOSE FORMUL GSA C6 H12 O9 S1 RESIDUE GSB 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GSB 50 HETNAM GSB S-BENZYL-GLUTATHIONE FORMUL GSB C17 H23 N3 O6 S1 RESIDUE GSC 17 CONECT N 3 CA H H2 CONECT CA 4 N C S HA CONECT C 3 CA O OXT CONECT O 1 C CONECT S 2 CA C1 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HXT 1 OXT END HET GSC 17 HETNAM GSC 2-ETHYLTHIO GLYCINE FORMUL GSC C4 H9 N1 O2 S1 RESIDUE GSD 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET GSD 24 HETNAM GSD 4-THIO-D-GLUCOSE FORMUL GSD C6 H12 O5 S1 RESIDUE GSE 30 CONECT C1 4 O11 C2 H11 H12A CONECT O11 2 C1 P CONECT O12 2 P C11 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 HO1 CONECT P 4 O11 O12 O14 O13 CONECT O14 2 P HO4 CONECT O13 1 P CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 C11 N C13 H12 CONECT N 3 C12 HN1 HN2 CONECT C13 3 C12 O16 O15 CONECT O16 2 C13 HO6 CONECT O15 1 C13 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O31 xxCONECT HO4 1 O14 CONECT HO2 1 O21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN1 1 N CONECT HN2 1 N CONECT HO6 1 O16 END HET GSE 30 HETNAM GSE L-ALPHA-GLYCEROPHOSPHORYLSERINE FORMUL GSE C6 H14 N1 O8 P1 RESIDUE GSF 39 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 3 CB2 O1S O2S CONECT O1S 1 SG2 CONECT O2S 2 SG2 H2S CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H11 1 O11 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2S 1 O2S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 END HET GSF 39 HETSYN GSF GLUTATHIONE SULFINATE HETNAM GSF L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE FORMUL GSF C10 H17 N3 O8 S1 RESIDUE GSG 55 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O1 O2 CONECT O1 1 C7 CONECT C8 4 C2 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O2 2 C7 C10 CONECT C10 3 O2 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C17 CONECT N2 3 C13 C14 C15 CONECT C14 4 N2 H141 H142 H143 CONECT C15 4 N2 C16 N3 H15 CONECT C16 4 C15 C17 C19 C20 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H18 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N3 H211 H212 CONECT N3 4 C15 C21 O3 C22 CONECT O3 1 N3 CONECT C22 4 N3 H221 H222 H223 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET GSG 55 HETSYN GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3 HETSYN 2 GSG A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCAR HETSYN 3 GSG BAMATE N-OXIDE HYDROCHLORIDE HETNAM GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYR HETNAM 2 GSG ROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE FORMUL GSG C22 H27 N3 O3 RESIDUE GSH 37 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB12 HB13 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB22 HB23 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HSG 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET GSH 37 HETNAM GSH GLUTATHIONE FORMUL GSH C10 H17 N3 O6 S1 RESIDUE GSI 59 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT S2 2 C1 C4 CONECT C4 3 C3 S2 C5 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 S1 H6C1 H6C2 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C50 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C50 3 C12 O3 N2 CONECT O3 1 C50 CONECT N2 3 C14 C50 C15 CONECT C15 3 N2 C21 C22 CONECT C21 3 C15 C24 H21 CONECT C24 3 C21 C27 H24 CONECT C27 3 C24 C26 N4 CONECT C26 3 C27 C22 H26 CONECT C22 3 C15 C26 F1 CONECT F1 1 C22 CONECT N4 3 C27 C9 C8 CONECT C9 3 N4 C7 H9 CONECT C7 3 C9 N3 H7 CONECT N3 2 C7 C8 CONECT C8 3 N4 N3 C10 CONECT C10 4 C8 N5 H101 H102 CONECT N5 3 C10 C11 C16 CONECT C11 4 N5 H111 H112 H113 CONECT C16 4 N5 H161 H162 H163 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET GSI 59 HETNAM GSI 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylami HETNAM 2 GSI no)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrro HETNAM 3 GSI lidin-3-yl]ethanesulfonamide FORMUL GSI C22 H25 Cl1 F1 N5 O3 S2 RESIDUE GSJ 67 CONECT C23 4 S2 H231 H232 H233 CONECT S2 4 C23 O5 O6 N4 CONECT O5 1 S2 CONECT O6 1 S2 CONECT N4 3 S2 C22 H4 CONECT C22 4 N4 C11 H221 H222 CONECT C11 4 C22 N3 H111 H112 CONECT N3 3 C11 C19 C18 CONECT C19 4 N3 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C18 3 N3 O4 C16 CONECT O4 1 C18 CONECT C16 4 C18 C17 N2 H16 CONECT C17 4 C16 H171 H172 H173 CONECT N2 3 C16 C15 C14 CONECT C15 3 N2 O3 C12 CONECT O3 1 C15 CONECT C12 4 C15 C13 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 3 S1 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 3 C9 C1 H10 CONECT C4 3 C9 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C10 C2 CL1 CONECT CL1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET GSJ 67 HETNAM GSJ 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SU HETNAM 2 GSJ LFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(MET HETNAM 3 GSJ HYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)- FORMUL GSJ C23 H31 Cl1 N4 O6 S2 RESIDUE GSK 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C10 C8 CONECT C10 3 C1 C9 H10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 S1 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET GSK 55 HETNAM GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-O HETNAM 2 GSK XO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMID HETNAM 3 GSK E FORMUL GSK C21 H24 Cl1 N3 O5 S1 RESIDUE GSL 121 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31A H32A CONECT C2 4 C3 O C1 H2 CONECT O 2 C2 HO CONECT C1 4 C2 C N H1 CONECT C 4 C1 O1 H1A H2A CONECT O1 2 C C29 CONECT C29 4 O1 O3 C30 H29 CONECT O3 2 C29 C28 CONECT C28 4 O3 C34 C33 H28 CONECT C34 3 C28 O7 O6 CONECT O7 2 C34 HO7 CONECT O6 1 C34 CONECT C33 4 C28 O5 C32 H33 CONECT O5 2 C33 HO5 CONECT C32 4 C33 O4 C30 H32 CONECT O4 2 C32 HO4 CONECT C30 4 C29 C32 O31 H30 CONECT O31 2 C30 H31 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C38 H271 H272 CONECT C38 4 C27 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H2 1 C2 CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H29 1 C29 CONECT H28 1 C28 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT HO5 1 O5 CONECT H32 1 C32 CONECT HO4 1 O4 CONECT H30 1 C30 CONECT H31 1 O31 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET GSL 121 HETSYN GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OC HETSYN 2 GSL TADECANE-3-OL HETNAM GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA HETNAM 2 GSL -D-GALACTOPYRANOSIDURONIC ACID FORMUL GSL C38 H73 N1 O9 RESIDUE GSM 40 CONECT O32 2 C3 H32 CONECT C3 3 O32 O31 CA3 CONECT O31 1 C3 CONECT CA3 4 C3 N3 HA31 HA32 CONECT N3 3 CA3 C2 HN3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C4 CONECT C4 4 SG2 H41 H42 H43 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N1 C1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT H32 1 O32 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN3 1 N3 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN2 1 N2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 O11 END HET GSM 40 HETSYN GSM S-METHYL-GLUTATHIONE HETNAM GSM L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE FORMUL GSM C11 H19 N3 O6 S1 RESIDUE GSN 36 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAG HB1 HB2 CONECT CAG 4 CB CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ CAL CAO HAK CONECT CAL 4 CAK SAM HAL1 HAL2 CONECT SAM 2 CAL NAN CONECT NAN 2 SAM OAV CONECT OAV 1 NAN CONECT CAO 3 CAK OAP NAQ CONECT OAP 1 CAO CONECT NAQ 3 CAO CAR HAQ CONECT CAR 4 NAQ CAS HAR1 HAR2 CONECT CAS 3 CAR OAU OAT CONECT OAU 1 CAS CONECT OAT 1 CAS CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAQ 1 NAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR END HET GSN 36 HETSYN GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-GLUTAMYLCYSTEINYL HETSYN 2 GSN GLYCINE HETNAM GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULF HETNAM 2 GSN ANYL-ETHYL]AMINO-5-OXO-PENTANOATE FORMUL GSN C10 H14 N4 O7 S1 2- RESIDUE GSO 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HT1 CONECT OT2 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 H2 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT OF2 2 C22 HF2 CONECT CD2 4 SG2 C22 HD21 HD22 CONECT CG2 3 CL1 CL2 HG2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ C22 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 HZ CONECT C22 4 OF2 CD2 CM1 H22 CONECT HT1 1 OT1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT HF2 1 OF2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HG2 1 CG2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM2 1 CM2 CONECT HZ 1 CZ CONECT H22 1 C22 END HET GSO 54 HETNAM GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYS HETNAM 2 GSO TEINYLGLYCINE FORMUL GSO C18 H25 N3 O7 S1 RESIDUE GSP 48 CONECT PG 4 O3B S1G O2G O3G CONECT O3B 2 PG PB CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GSP 48 HETNAM GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE FORMUL GSP C10 H16 N5 O13 P3 S1 RESIDUE GSQ 53 CONECT CL 1 C13 CONECT C13 3 CL C14 C10 CONECT C14 3 C13 C11 H14 CONECT C11 3 C14 C6 H11 CONECT C6 3 C11 N1 C5 CONECT N1 3 C6 C1 H1 CONECT C5 3 C6 C10 C2 CONECT C10 3 C13 C5 H10 CONECT C2 3 C5 C1 H2 CONECT C1 3 N1 C2 S4 CONECT S4 4 C1 O8 O9 N7 CONECT O8 1 S4 CONECT O9 1 S4 CONECT N7 3 S4 C12 H7 CONECT C12 4 N7 C15 C16 H12 CONECT C15 3 C12 O19 N18 CONECT O19 1 C15 CONECT C16 4 C12 C20 H161 H162 CONECT C20 4 C16 N18 H201 H202 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 H261 H262 CONECT C28 4 C26 O30 H281 H282 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 H291 H292 CONECT C27 4 N24 C29 H271 H272 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET GSQ 53 HETNAM GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5- HETNAM 2 GSQ CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULF HETNAM 3 GSQ ONAMIDE FORMUL GSQ C19 H23 Cl1 N4 O5 S1 RESIDUE GSR 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET GSR 54 HETNAM GSR 2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE FORMUL GSR C18 H22 N5 O8 P1 RESIDUE GSS 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET GSS 54 HETNAM GSS 2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE FORMUL GSS C18 H22 N5 O8 P1 RESIDUE GST 39 CONECT PA 4 O1A O2A O3A O1B CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA H3A CONECT O1B 2 PA PB CONECT PB 4 O1B O2B O3B S1 CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT S1 2 PB C1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 CONECT C10 4 C3 H101 H102 H103 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C9 C8 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 H81 H82 H83 xxCONECT H1A 1 O1A xxCONECT H3A 1 O3A xxCONECT H3B 1 O3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET GST 39 HETSYN GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODI HETSYN 2 GST PHOSPHATE HETNAM GST GERANYL S-THIOLODIPHOSPHATE FORMUL GST C10 H20 O6 P2 S1 RESIDUE GSU 53 CONECT C2 3 N3 N1 HC2 CONECT S 4 N10 O1S O2S O5' CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O N10 CONECT O 1 C CONECT N10 3 S C H10 CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HC2 1 C2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 OE1 CONECT H10 1 N10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GSU 53 HETNAM GSU O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE FORMUL GSU C15 H21 N7 O9 S1 RESIDUE GSV 57 CONECT C35 4 S32 H351 H352 H353 CONECT S32 4 C35 O37 O36 C29 CONECT O37 1 S32 CONECT O36 1 S32 CONECT C29 3 S32 C31 C28 CONECT C31 3 C29 C34 H31 CONECT C34 3 C31 C33 H34 CONECT C33 3 C34 C30 H33 CONECT C30 3 C33 C28 H30 CONECT C28 3 C29 C30 C27 CONECT C27 3 C28 C26 C24 CONECT C26 3 C27 C22 H26 CONECT C22 3 C26 F C15 CONECT F 1 C22 CONECT C24 3 C27 C21 H24 CONECT C21 3 C24 C15 H21 CONECT C15 3 C22 C21 N2 CONECT N2 3 C15 C50 C14 CONECT C50 3 N2 O3 C12 CONECT O3 1 C50 CONECT C14 4 N2 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C50 C13 N1 H12 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 S2 C3 CONECT S2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S2 C2 CL CONECT CL 1 C1 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET GSV 57 HETNAM GSV 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methy HETNAM 2 GSV lsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesul HETNAM 3 GSV fonamide FORMUL GSV C23 H22 Cl1 F1 N2 O5 S3 RESIDUE GSW 37 CONECT O12 1 C1 CONECT C1 3 O12 O11 CA1 CONECT O11 2 C1 H11 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H1N1 H1N2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HS1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT H11 1 O11 CONECT HA1 1 CA1 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 CONECT HS1 1 SG2 END HET GSW 37 HETNAM GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE FORMUL GSW C10 H17 N3 O6 S1 RESIDUE GSX 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C8 S3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 S1 S3 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S3 2 C9 C6 CONECT S6 2 C1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET GSX 53 HETNAM GSX 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-O HETNAM 2 GSX XOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFO HETNAM 3 GSX NAMIDE FORMUL GSX C19 H22 Cl1 N3 O5 S3 RESIDUE GSY 24 CONECT O15 2 C14 H15 CONECT C14 4 O15 C13 H141 H142 CONECT C13 4 C14 N7 H131 H132 CONECT N7 3 C13 C5 C8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O11 N1 CONECT O11 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 2 C4 C8 CONECT C8 3 N7 N9 S10 CONECT S10 2 C8 H10 CONECT H15 1 O15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H10 1 S10 END HET GSY 24 HETNAM GSY 7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE FORMUL GSY C7 H9 N5 O2 S1 RESIDUE GSZ 55 CONECT CAZ 4 CAN HAZ1 HAZ2 HAZ3 CONECT CAN 4 CAZ CBA CAL HAN CONECT CBA 4 CAN HBA1 HBA2 HBA3 CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HAK CONECT CAC 4 NAK CAB CAD HAC CONECT CAB 4 CAC OAG CAA HAB CONECT OAG 2 CAB HAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI1 HAI2 CONECT OAJ 2 CAI HAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 CAC NAE NAO CONECT NAO 3 CAD CAP HAO CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAN 1 CAN CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAA 1 CAA CONECT HAH 1 OAH CONECT HAF 1 CAF CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HAO 1 NAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET GSZ 55 HETNAM GSZ N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P HETNAM 2 GSZ HENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN HETNAM 3 GSZ -8-YL]-2-METHYLPROPANAMIDE FORMUL GSZ C20 H28 N3 O4 1+ RESIDUE GT0 26 CONECT C8 3 N1 C2 H1 CONECT N1 2 C8 C7 CONECT C7 3 N1 C4 C9 CONECT C4 3 C7 C6 O1 CONECT C6 3 C4 C2 C1 CONECT C2 3 C8 C6 C5 CONECT C1 4 C6 O3 H2 H3 CONECT O3 2 C1 C3 CONECT C3 4 O3 H4 H5 H6 CONECT C5 4 C2 O2 H7 H8 CONECT O2 2 C5 H9 CONECT C9 4 C7 H10 H11 H12 CONECT O1 2 C4 H13 CONECT H1 1 C8 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 O2 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O1 END HET GT0 26 HETSYN GT0 ginkgotoxin HETNAM GT0 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-o HETNAM 2 GT0 l FORMUL GT0 C9 H13 N1 O3 RESIDUE GT1 31 CONECT O1 2 C4 H1 CONECT C4 3 O1 C6 C7 CONECT C6 3 C4 C1 C2 CONECT C1 4 C6 O3 H2 H3 CONECT O3 2 C1 C3 CONECT C3 4 O3 H4 H5 H6 CONECT C2 3 C6 C5 C8 CONECT C5 4 C2 O2 H7 H8 CONECT O2 2 C5 P1 CONECT C8 3 C2 N1 H9 CONECT N1 2 C8 C7 CONECT C7 3 C4 N1 C9 CONECT C9 4 C7 H10 H11 H12 CONECT P1 4 O2 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 H13 CONECT O6 2 P1 H14 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 xxCONECT H13 1 O5 xxCONECT H14 1 O6 END HET GT1 31 HETSYN GT1 ginkgotoxin, phosphorylated HETNAM GT1 [5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methy HETNAM 2 GT1 l dihydrogen phosphate FORMUL GT1 C9 H14 N1 O6 P1 RESIDUE GT9 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET GT9 41 HETNAM GT9 S-NONYL-CYSTEINE FORMUL GT9 C12 H25 N1 O2 S1 RESIDUE GTA 81 CONECT N2 3 C2 HN21 HN22 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C7 C8 CONECT C7 4 N7 H71 H72 H73 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 C1A CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT N1 3 C6 C2 HN1 CONECT O3A 2 C3A HO3A CONECT C1A 4 N9 C2A O4A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 O3A C2A C4A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A O15 H5A1 H5A2 CONECT O4A 2 C1A C4A CONECT O2A 2 C2A HO2A CONECT P1 4 O11 O12 O13 O15 CONECT O11 1 P1 CONECT O12 2 P1 H122 CONECT O13 2 P1 P2 CONECT O15 2 C5A P1 CONECT P2 4 O13 O22 O21 O23 CONECT O22 2 P2 H222 CONECT O21 1 P2 CONECT O23 2 P2 P3 CONECT P3 4 O23 O32 O31 O33 CONECT O32 2 P3 H322 CONECT O31 1 P3 CONECT O33 2 P3 C5B CONECT C5B 4 O33 C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O4B C2B N9C H1B CONECT N9C 3 C1B C8C C4C CONECT C8C 3 N9C N7C H8C CONECT N7C 2 C8C C5C CONECT C5C 3 N7C C6C C4C CONECT C6C 3 C5C N6C N1C CONECT N6C 3 C6C HN61 HN62 CONECT N1C 2 C6C C2C CONECT C2C 3 N1C N3C H2C CONECT N3C 2 C2C C4C CONECT C4C 3 N9C C5C N3C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HO3A 1 O3A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2A 1 O2A xxCONECT H122 1 O12 xxCONECT H222 1 O22 xxCONECT H322 1 O32 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H8C 1 C8C CONECT HN61 1 N6C CONECT HN62 1 N6C CONECT H2C 1 C2C END HET GTA 81 HETSYN GTA 7-METHYL-GPPPA HETNAM GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE FORMUL GTA C21 H30 N10 O17 P3 1+ RESIDUE GTB 52 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N41 C5' CONECT N41 3 C4' O41 O42 CONECT O41 1 N41 CONECT O42 1 N41 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO1 1 O12 CONECT HO3 1 O32 END HET GTB 52 HETNAM GTB S-(P-NITROBENZYL)GLUTATHIONE FORMUL GTB C17 H22 N4 O8 S1 RESIDUE GTC 28 CONECT C6 4 C5 C1 C7 H6 CONECT C2 4 C3 C1 H2 H2A CONECT C5 4 C6 C4 C12 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C10 3 N9 N11 S15 CONECT O13 1 C12 CONECT C12 3 C5 O13 O14 CONECT O14 2 C12 HO14 CONECT C3 4 C2 C4 H3 H3A CONECT C1 4 C6 C2 H1 H1A CONECT C7 3 C6 N8 N11 CONECT N8 2 C7 N9 CONECT N9 3 C10 N8 HN9 CONECT N11 3 C10 C7 HN11 CONECT S15 1 C10 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO14 1 O14 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN9 1 N9 CONECT HN11 1 N11 END HET GTC 28 HETNAM GTC (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)c HETNAM 2 GTC yclohexanecarboxylic acid FORMUL GTC C9 H13 N3 O2 S1 RESIDUE GTD 55 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C1' 4 SG2 C2' C6' H1' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C4' O41 O42 CONECT O41 1 N4' CONECT O42 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N6' CONECT N6' 3 C6' O61 O62 CONECT O61 1 N6' CONECT O62 1 N6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' END HET GTD 55 HETSYN GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4, HETSYN 2 GTD 6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5- HETSYN 3 GTD OXOPENTANOIC ACID HETNAM GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE FORMUL GTD C16 H20 N6 O12 S1 RESIDUE GTE 2 CONECT O4 1 HO4 CONECT HO4 1 O4 END HET GTE 2 HETNAM GTE GLUCOSE 4-O4 GROUP FORMUL GTE H1 O1 RESIDUE GTF 44 CONECT F1 1 C2' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT F2 1 C2' CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 F1 F2 C1' C3' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1G 1 O1G xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET GTF 44 HETNAM GTF 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triph HETNAM 2 GTF osphate) FORMUL GTF C9 H14 F2 N3 O13 P3 RESIDUE GTG 82 CONECT PA 4 O1A O2A O3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8 CONECT N7A 3 C8A C7X C5A CONECT C7X 4 N7A HC71 HC72 HC73 CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A HN1 CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A HN21 HN22 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D HO2' CONECT C1D 4 N9A O4D C2D H1' CONECT PG 4 O3B O1G O2G O5E CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O5E 2 PG C5E CONECT C5E 4 O5E C4E H5B1 H5B2 CONECT C4E 4 C5E O4E C3E H4B CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3B CONECT O3E 2 C3E H3BO CONECT C2E 4 C3E O2E C1E H2B CONECT O2E 2 C2E H2BO CONECT C1E 4 O4E C2E N9B H1B CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1BN CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H2B1 H2B2 CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H8 1 C8A CONECT HC71 1 C7X CONECT HC72 1 C7X CONECT HC73 1 C7X CONECT HN1 1 N1A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT HO3' 1 O3D CONECT H2' 1 C2D CONECT HO2' 1 O2D CONECT H1' 1 C1D xxCONECT HOG2 1 O2G CONECT H5B1 1 C5E CONECT H5B2 1 C5E CONECT H4B 1 C4E CONECT H3B 1 C3E CONECT H3BO 1 O3E CONECT H2B 1 C2E CONECT H2BO 1 O2E CONECT H1B 1 C1E CONECT H8B 1 C8B CONECT H1BN 1 N1B CONECT H2B1 1 N2B CONECT H2B2 1 N2B END HET GTG 82 HETSYN GTG MRNA CAP ANALOG N7-METHYL GPPPG HETNAM GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE FORMUL GTG C21 H30 N10 O18 P3 1+ RESIDUE GTH 65 CONECT N 3 C9 C13 HN CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG O8 HB CONECT CG 4 CB HG1 HG2 HG3 CONECT C1 4 O1 C5 C6 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 O2 C3 H2 CONECT O2 2 C2 C10 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 C4 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O7 C11 C12 H7 CONECT O7 2 C7 C8 CONECT C8 4 O7 O8 C9 H8 CONECT O8 2 CB C8 CONECT C9 4 N C8 C10 H9 CONECT C10 4 O2 C9 C11 H10 CONECT C11 4 C7 C10 O9 H11 CONECT O9 2 C11 HO9 CONECT C12 4 C7 O10 H121 H122 CONECT O10 2 C12 HOA CONECT C13 3 N O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOA 1 O10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET GTH 65 HETSYN GTH GLYCOSYLATED THREONINE HETNAM GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCO HETNAM 2 GTH PYRANOSIDE] FORMUL GTH C18 H32 N2 O13 RESIDUE GTI 31 CONECT NJ 2 SAM CAO CONECT NK 2 CAO CAP CONECT NL 3 CAF CAG HNL CONECT NQ 3 CAH CAI CAP CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAD HAB CONECT CAC 3 CAA CAE HAC CONECT CAD 3 CAB CAN HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 4 NL CAH HAF HAFA CONECT CAG 4 NL CAI HAG HAGA CONECT CAH 4 NQ CAF HAH HAHA CONECT CAI 4 NQ CAG HAI HAIA CONECT SAM 2 NJ CAP CONECT CAN 3 CAD CAE CAO CONECT CAO 3 NJ NK CAN CONECT CAP 3 NK NQ SAM CONECT HNL 1 NL CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI END HET GTI 31 HETNAM GTI 1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine FORMUL GTI C12 H14 N4 S1 RESIDUE GTK 23 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O61 O62 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HO61 1 O61 END HET GTK 23 HETNAM GTK beta-D-galactofuranuronic acid FORMUL GTK C6 H10 O7 RESIDUE GTL 25 CONECT C1 3 N1 C2 N5 CONECT N1 2 C1 O7 CONECT C2 4 C1 O2 C3 H2 CONECT N5 3 C1 C5 H5 CONECT O7 2 N1 H7 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HD CONECT C5 4 N5 C4 C6 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 O7 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT HB 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET GTL 25 HETSYN GTL D-GALACTOHYDROXIMO-1,5-LACTAM HETNAM GTL (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-P HETNAM 2 GTL IPERIDINONE FORMUL GTL C6 H12 N2 O5 RESIDUE GTM 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT O1 2 C1 C7 CONECT O2 2 C2 HB CONECT O3 2 C3 HA CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HB 1 O2 CONECT HA 1 O3 CONECT HS4 1 S4 CONECT H6 1 O6 END HET GTM 27 HETNAM GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE FORMUL GTM C7 H14 O5 S1 RESIDUE GTN 49 CONECT PG 4 N3B O1G O2G O3G CONECT N3B 3 PG PB H3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'1 CONECT O3' 2 C3' H3'2 CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3B 1 N3B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET GTN 49 HETNAM GTN PHOSPHOAMINOPHOSPHONIC ACID GUANYLATE ESTER FORMUL GTN C10 H17 N6 O13 P3 RESIDUE GTO 50 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G CONECT H3B1 1 C3B CONECT H3B2 1 C3B xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GTO 50 HETNAM GTO PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GTO C11 H18 N5 O13 P3 RESIDUE GTP 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GTP 48 HETNAM GTP GUANOSINE-5'-TRIPHOSPHATE FORMUL GTP C10 H16 N5 O14 P3 RESIDUE GTQ 17 CONECT OAA 2 CAH HOAA CONECT OAB 1 CAH CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAI CAK HAG CONECT CAH 3 OAA OAB CAK CONECT CAI 3 OAC CAE CAG CONECT CAJ 3 OAD CAF CAK CONECT CAK 3 CAG CAH CAJ CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET GTQ 17 HETNAM GTQ 2,5-dihydroxybenzoic acid FORMUL GTQ C7 H6 O4 RESIDUE GTR 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O62 END HET GTR 23 HETNAM GTR GALACTURONIC ACID FORMUL GTR C6 H10 O7 RESIDUE GTS 40 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 4 CB2 O1S O2S O3S CONECT O1S 1 SG2 CONECT O2S 1 SG2 CONECT O3S 2 SG2 HOS3 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 HO3 CONECT O32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HOS3 1 O3S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O31 END HET GTS 40 HETNAM GTS GLUTATHIONE SULFONIC ACID FORMUL GTS C10 H17 N3 O9 S1 RESIDUE GTT 38 CONECT N1 4 CA1 HN11 HN12 HN13 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HSG 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET GTT 38 HETNAM GTT GLUTATHIONE FORMUL GTT C10 H18 N3 O6 S1 1+ RESIDUE GTX 56 CONECT N1 4 CA1 HN11 HN12 HN13 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S HS11 HS12 CONECT C2S 4 C1S C3S HS21 HS22 CONECT C3S 4 C2S C4S HS31 HS32 CONECT C4S 4 C3S C5S HS41 HS42 CONECT C5S 4 C4S C6S HS51 HS52 CONECT C6S 4 C5S HS61 HS62 HS63 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HS11 1 C1S CONECT HS12 1 C1S CONECT HS21 1 C2S CONECT HS22 1 C2S CONECT HS31 1 C3S CONECT HS32 1 C3S CONECT HS41 1 C4S CONECT HS42 1 C4S CONECT HS51 1 C5S CONECT HS52 1 C5S CONECT HS61 1 C6S CONECT HS62 1 C6S CONECT HS63 1 C6S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET GTX 56 HETNAM GTX S-HEXYLGLUTATHIONE FORMUL GTX C16 H30 N3 O6 S1 1+ RESIDUE GTY 61 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S H1S1 H1S2 CONECT C2S 4 C1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S C6S H5S1 H5S2 CONECT C6S 4 C5S C7S H6S1 H6S2 CONECT C7S 4 C6S C8S H7S1 H7S2 CONECT C8S 4 C7S H8S1 H8S2 H8S3 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H6S1 1 C6S CONECT H6S2 1 C6S CONECT H7S1 1 C7S CONECT H7S2 1 C7S CONECT H8S1 1 C8S CONECT H8S2 1 C8S CONECT H8S3 1 C8S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 END HET GTY 61 HETSYN GTY S-OCTYLGLUTATHIONE HETNAM GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE FORMUL GTY C18 H33 N3 O6 S1 RESIDUE GTZ 24 CONECT C1 3 C2 N1 N5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N1 2 C1 NB CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N5 3 C1 C5 NA CONECT O6 2 C6 HO6 CONECT NA 2 N5 NB CONECT NB 2 N1 NA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GTZ 24 HETNAM GTZ (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRA HETNAM 2 GTZ ZOLO[1,5-A]PIPERIDINE FORMUL GTZ C6 H10 N4 O4 RESIDUE GU0 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O23 O24 O22 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O26 O27 O25 CONECT O26 1 S3 CONECT O27 1 S3 CONECT O25 1 S3 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O29 O30 O28 CONECT O29 1 S6 CONECT O30 1 S6 CONECT O28 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU0 33 HETNAM GU0 2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE FORMUL GU0 C6 H9 O15 S3 3- RESIDUE GU1 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 3 C5 O38 O37 CONECT O38 2 C6 H38 CONECT O37 1 C6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H38 1 O38 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU1 29 HETNAM GU1 2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID FORMUL GU1 C8 H14 O7 RESIDUE GU2 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 3 C5 O49 O48 CONECT O49 1 C6 CONECT O48 2 C6 H48 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H48 1 O48 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU2 29 HETNAM GU2 2,3-DI-O-METHYL-ALPHA-L-IDOPYRANURONIC ACID FORMUL GU2 C8 H14 O7 RESIDUE GU3 38 CONECT O4 2 C4 HO4 CONECT O50 1 S6 CONECT S6 4 O50 O51 O52 O6 CONECT O51 2 S6 H15 CONECT O52 1 S6 CONECT O6 2 S6 C6 CONECT C6 4 O6 C5 H6 H6A CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 C8 CONECT C8 4 O1 H8 H8A H8B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O54 O55 O53 CONECT O54 1 S2 CONECT O55 1 S2 CONECT O53 2 S2 H16 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 H7 H7A H7B CONECT C4 4 O4 C5 C3 H4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H4 1 C4 CONECT H15 1 O51 CONECT H16 1 O53 END HET GU3 38 HETNAM GU3 methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranosid HETNAM 2 GU3 e FORMUL GU3 C8 H16 O12 S2 RESIDUE GU4 36 CONECT O1 2 C1 HO1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O22 O23 O21 CONECT O22 1 S6 CONECT O23 1 S6 CONECT O21 1 S6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 S4 CONECT S4 4 O4 O25 O26 O24 CONECT O25 1 S4 CONECT O26 1 S4 CONECT O24 1 S4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O28 O29 O27 CONECT O28 1 S3 CONECT O29 1 S3 CONECT O27 1 S3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O11 O12 O10 CONECT O11 1 S2 CONECT O12 1 S2 CONECT O10 1 S2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET GU4 36 HETNAM GU4 2,3,4,6-TETRA-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU4 C6 H8 O18 S4 4- RESIDUE GU5 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O32 O33 O31 CONECT O32 1 S6 CONECT O33 1 S6 CONECT O31 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU5 33 HETNAM GU5 2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU5 C8 H15 O9 S1 1- RESIDUE GU6 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O14 O15 O13 CONECT O14 1 S2 CONECT O15 1 S2 CONECT O13 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O17 O18 O16 CONECT O17 1 S3 CONECT O18 1 S3 CONECT O16 1 S3 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O20 O21 O19 CONECT O20 1 S6 CONECT O21 1 S6 CONECT O19 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU6 33 HETNAM GU6 2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU6 C6 H9 O15 S3 3- RESIDUE GU7 35 CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 3 C8 C5 C10 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C16 4 C13 O17 H161 H162 CONECT O17 2 C16 H17 CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 END HET GU7 35 HETNAM GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETH HETNAM 2 GU7 YL]-1,7-DIHYDRO-PURIN-6-ONE FORMUL GU7 C10 H16 N6 O3 RESIDUE GU8 33 CONECT C9 4 O6 H91 H92 H93 CONECT O6 2 C9 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU8 33 HETNAM GU8 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE FORMUL GU8 C9 H18 O6 RESIDUE GU9 33 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 C9 CONECT C9 4 O6 H91 H92 H93 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET GU9 33 HETNAM GU9 2,3,6-TRI-O-METHYL-ALPHA-D-GLUCOPYRANOSE FORMUL GU9 C9 H18 O6 RESIDUE GUA 17 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET GUA 17 HETNAM GUA GLUTARIC ACID FORMUL GUA C5 H8 O4 RESIDUE GUB 48 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT C5 3 C10 N6 N4 CONECT O18 2 C17 HO18 CONECT C17 4 O18 C16 H17 H17A CONECT C16 4 C17 C19 O15 H16 CONECT C19 4 C16 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT O15 2 C16 C14 CONECT C14 4 O15 C21 N13 H14 CONECT C21 4 C19 C14 O22 H21 CONECT O22 2 C21 HO22 CONECT N13 3 C14 C12 C9 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C10 CONECT C10 3 C5 N11 C9 CONECT C9 3 N13 C10 N8 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C9 C7 CONECT N4 3 C3 C5 HN4 CONECT C1 3 C2 C23 C27 CONECT C23 3 C1 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C1 C26 H27 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO18 1 O18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H14 1 C14 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H7 1 C7 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET GUB 48 HETNAM GUB 9-alpha-L-lyxofuranosyl-N-(2-phenylethyl)-9H-purin-6-am HETNAM 2 GUB ine FORMUL GUB C18 H21 N5 O4 RESIDUE GUD 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET GUD 60 HETNAM GUD GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL GUD C15 H24 N2 O17 P2 RESIDUE GUF 22 CONECT O6A 2 C6 H1 CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H2 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H3 CONECT O4 2 C4 H4 CONECT C3 4 C4 O3 C2 H5 CONECT O3 2 C3 H6 CONECT C2 4 C3 F2 C1 H7 CONECT F2 1 C2 CONECT C1 4 O5 C2 O1 H8 CONECT O1 2 C1 H9 CONECT H1 1 O6A CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 O4 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 O1 END HET GUF 22 HETSYN GUF 2-deoxy-2-fluoro-beta-glucuronide HETNAM GUF 2-deoxy-2-fluoro-beta-D-glucopyranuronic acid FORMUL GUF C6 H9 F1 O6 RESIDUE GUI 82 CONECT C1 3 C2 C6 CL CONECT C2 3 C1 N3 N29 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT N7 3 C4 C8 H7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT N16 3 C11 C17 C21 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N16 C20 H211 H212 CONECT N22 3 C19 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 4 N25 H281 H282 H283 CONECT N29 3 C2 C30 H29 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 S36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT S36 4 C31 C37 O40 O41 CONECT C37 4 S36 C38 C39 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 H391 H392 H393 CONECT O40 1 S36 CONECT O41 1 S36 CONECT CL 1 C1 CONECT H6 1 C6 CONECT H29 1 N29 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET GUI 82 HETSYN GUI 4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENY HETSYN 2 GUI L}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN HETSYN 3 GUI -4-YL]-1-METHYLPIPERAZIN-1-IUM HETNAM GUI 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPE HETNAM 2 GUI RIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRI HETNAM 3 GUI MIDINE-2,4-DIAMINE FORMUL GUI C30 H40 Cl1 N7 O3 S1 RESIDUE GUL 23 CONECT C5 4 F1 C4 C6 O CONECT C2 4 O2 C3 C1 H2 CONECT F1 1 C5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O F2 H1 CONECT F2 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET GUL 23 HETNAM GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE FORMUL GUL C6 H10 F2 O5 RESIDUE GUM 75 CONECT O1 2 C6 C9 CONECT C2 3 C3 C1 H2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C1 C10 CONECT C1 3 C2 C6 C8 CONECT C9 3 O1 O2 C7 CONECT C10 4 C8 H101 H102 H103 CONECT O3 2 C4 C11 CONECT C11 4 O3 C12 O4 H11 CONECT C12 4 C11 C13 N1 H12 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C11 C15 CONECT N1 3 C12 C17 HN1 CONECT C16 4 C15 O5 H161 H162 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT O7 2 C14 C19 CONECT O8 2 C13 HO8 CONECT C19 4 O7 C20 O9 H19 CONECT C20 4 C19 C21 N2 H20 CONECT C21 4 C20 C22 O13 H21 CONECT C22 4 C21 C23 O10 H22 CONECT C23 4 C22 O9 C24 H23 CONECT O9 2 C19 C23 CONECT N2 3 C20 C25 HN2 CONECT O10 2 C22 HOA CONECT C24 4 C23 O11 H241 H242 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT O13 2 C21 HOD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT HOA 1 O10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HOB 1 O11 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HOD 1 O13 END HET GUM 75 HETSYN GUM 4-METHYLUMBELLIFERYL CHITOBIOSE HETNAM GUM 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE FORMUL GUM C26 H34 N2 O13 RESIDUE GUN 16 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GUN 16 HETNAM GUN GUANINE FORMUL GUN C5 H5 N5 O1 RESIDUE GUP 24 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GUP 24 HETNAM GUP ALPHA-L-GULOPYRANOSIDE FORMUL GUP C6 H12 O6 RESIDUE GUR 16 CONECT C1 3 O1 N1 N2 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 N1' H2 CONECT C3 4 C2 N2 N2' H3 CONECT N2 3 C1 C3 HN2 CONECT N1' 3 C2 C1' HN1' CONECT C1' 3 N1' O1' N2' CONECT O1' 1 C1' CONECT N2' 3 C3 C1' HN2' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN1' 1 N1' CONECT HN2' 1 N2' END HET GUR 16 HETNAM GUR GLYCOLURIL FORMUL GUR C4 H6 N4 O2 RESIDUE GUS 32 CONECT C 3 O CA OXT CONECT N 2 CA CAL CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA HB HBA HBB CONECT NAA 2 CAB HNAA CONECT CAB 3 NAA NAC NAG CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT NAG 3 CAB HNAG HNAB CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAJ CAL CONECT CAJ 3 CAF CAI OAK CONECT OAK 2 CAJ HOAK CONECT CAL 3 N CAI HAL CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HNAA 1 NAA CONECT HNAC 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAG 1 NAG CONECT HNAB 1 NAG CONECT HAH 1 CAH CONECT HOAK 1 OAK CONECT HAL 1 CAL CONECT HXT 1 OXT END HET GUS 32 HETSYN GUS m-guanidinosalicylidene-L-alanine HETNAM GUS (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]- HETNAM 2 GUS L-alanine FORMUL GUS C11 H14 N4 O3 RESIDUE GUZ 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C4 H6 CONECT C5 4 C4 C6 O5 H7 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H8 CONECT O5 2 C1 C5 CONECT O1 2 C1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C5 CONECT H8 1 O6B CONECT H9 1 O1 END HET GUZ 22 HETSYN GUZ 2-deoxy-2-fluoro-alpha-glucuronide HETNAM GUZ 2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid FORMUL GUZ C6 H9 F1 O6 RESIDUE GV9 19 CONECT O11 1 C10 CONECT C10 3 O11 C12 N9 CONECT C12 4 C10 H12 H12A H12B CONECT N9 3 C10 C3 HN9 CONECT C3 3 N9 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S1 H5 CONECT S1 2 C5 C2 CONECT C2 3 C3 S1 C6 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 END HET GV9 19 HETNAM GV9 3-(acetylamino)thiophene-2-carboxylic acid FORMUL GV9 C7 H7 N1 O3 S1 RESIDUE GVA 24 CONECT OB 1 C CONECT C 3 OB OA CA CONECT OA 2 C HOA CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HNH1 CONECT HOA 1 OA CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HNH1 1 NH1 END HET GVA 24 HETSYN GVA 5-GUANIDINOVALERIC ACID HETNAM GVA 5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID FORMUL GVA C6 H13 N3 O2 RESIDUE GVB 50 CONECT C29 4 O26 H291 H292 H293 CONECT O26 2 C29 C6 CONECT C6 3 O26 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C5 3 C6 O25 C4 CONECT O25 2 C5 C28 CONECT C28 4 O25 H281 H282 H283 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 N2 CONECT N2 3 C3 C9 C1 CONECT C9 4 N2 C10 H9C1 H9C2 CONECT C1 4 N2 C22 H1C1 H1C2 CONECT C22 4 C1 C19 H221 H222 CONECT C19 4 C22 N20 C10 H19 CONECT N20 3 C19 H201 H202 CONECT C10 4 C9 C19 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C11 C16 H17 CONECT C30 4 C16 H301 H302 H303 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 C19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET GVB 50 HETNAM GVB (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPER HETNAM 2 GVB IDIN-4-AMINE FORMUL GVB C20 H26 N2 O2 RESIDUE GVC 24 CONECT O5 1 C1 CONECT C1 3 O5 C35 OXT CONECT C35 3 C1 N10 N9 CONECT N10 2 C35 N8 CONECT N9 2 C35 C34 CONECT C34 3 N9 C36 N8 CONECT C36 4 C34 H361 H362 H363 CONECT N8 3 N10 C34 C30 CONECT C30 3 N8 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 CL5 CONECT C33 3 C32 C28 H33 CONECT CL5 1 C32 CONECT C29 3 C30 C28 H29 CONECT C28 3 C33 C29 CL1 CONECT CL1 1 C28 CONECT OXT 2 C1 HOT CONECT HOT 1 OXT CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H33 1 C33 END HET GVC 24 HETNAM GVC 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CAR HETNAM 2 GVC BOXYLIC ACID FORMUL GVC C10 H7 Cl2 N3 O2 RESIDUE GVD 48 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CAM 4 CAL CBB HAM1 HAM2 CONECT CBB 4 CAL CAM CAX HBB CONECT CAX 3 CBB CAK NAS CONECT CAK 3 CAX CAV HAK CONECT NAS 3 CAX NAN HAS CONECT NAN 2 NAS CAV CONECT CAV 3 CAK NAN NAR CONECT NAR 3 CAV C6 HAR CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAJ C4 CONECT CAJ 3 C5 CAD HAJ CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAC C4 HAI CONECT C4 3 C5 CAI N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAQ CONECT NAQ 2 C2 CAU CONECT CAU 3 NAQ CAG CAH CONECT CAG 3 CAU CAE HAG CONECT CAE 3 CAG CAT HAE CONECT CAB 2 NAA CA0 CONECT NAA 1 CAB CONECT CAF 3 CAH CAT HAF CONECT CAH 3 CAU CAF HAH CONECT CA0 4 CAB CAT HA01 HA02 CONECT CAT 4 CAE CAF CA0 HAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB 1 CBB CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAR 1 NAR CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAT 1 CAT CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAF 1 CAF END HET GVD 48 HETNAM GVD [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN HETNAM 2 GVD -2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE FORMUL GVD C22 H19 N7 RESIDUE GVE 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD CH3 CONECT OE2 1 CD CONECT CH3 4 OE1 HH31 HH32 HH33 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET GVE 19 HETNAM GVE METHYL 4-AMINOBUTANOATE FORMUL GVE C5 H11 N1 O2 RESIDUE GVF 36 CONECT OAE 2 PAH HAE CONECT PAH 4 OAE OAG OAI OAM CONECT OAG 2 PAH HAG CONECT OAI 1 PAH CONECT OAM 2 PAH CAL CONECT CAL 3 OAM CAP CAK CONECT CAP 3 CAL OAQ CAO CONECT OAQ 2 CAP PAT CONECT PAT 4 OAQ OAS OAY OAU CONECT OAS 2 PAT HAS CONECT OAY 2 PAT HAY CONECT OAU 1 PAT CONECT CAO 3 CAP OAR CAN CONECT OAR 2 CAO PAW CONECT PAW 4 OAR OAV OAZ OAX CONECT OAV 2 PAW HAV CONECT OAZ 2 PAW HAZ CONECT OAX 1 PAW CONECT CAN 3 CAO CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAL CAJ OAF CONECT OAF 2 CAK PAC CONECT PAC 4 OAF OAB OAA OAD CONECT OAB 2 PAC HAB CONECT OAA 2 PAC HAA CONECT OAD 1 PAC xxCONECT HAE 1 OAE xxCONECT HAG 1 OAG xxCONECT HAS 1 OAS xxCONECT HAY 1 OAY CONECT HAN 1 CAN xxCONECT HAV 1 OAV xxCONECT HAZ 1 OAZ CONECT HAJ 1 CAJ xxCONECT HAB 1 OAB xxCONECT HAA 1 OAA END HET GVF 36 HETNAM GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE) HETNAM 2 GVF ] FORMUL GVF C6 H10 O16 P4 RESIDUE GVG 22 CONECT C1 3 C2 C3 N3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C3 3 C1 C6 C12 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 3 C3 N13 H12 CONECT N13 3 C12 N3 H13 CONECT N3 2 C1 N13 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 END HET GVG 22 HETNAM GVG 3-METHYL-4-PHENYL-1H-PYRAZOLE FORMUL GVG C10 H10 N2 RESIDUE GVH 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C20 3 C3 C8 H20 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C8 H7 CONECT C8 3 C20 N7 H8 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H8 1 C8 END HET GVH 15 HETNAM GVH 1H-PYRROLO[2,3-B]PYRIDINE FORMUL GVH C7 H6 N2 RESIDUE GVI 31 CONECT N1 2 C2 C16 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C16 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N10 3 C9 C1 H10 CONECT C16 3 N1 C5 C13 CONECT C1 4 N10 H1C1 H1C2 H1C3 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET GVI 31 HETNAM GVI N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE FORMUL GVI C13 H13 N5 RESIDUE GVJ 38 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 C9 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 C23 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C15 C19 N22 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 END HET GVJ 38 HETNAM GVJ (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE FORMUL GVJ C18 H15 N5 RESIDUE GVK 48 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C15 C16 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C14 H11 CONECT C14 4 N11 C15 H141 H142 CONECT C15 4 C8 C14 H151 H152 CONECT C16 3 C8 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C22 C26 N30 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 END HET GVK 48 HETNAM GVK 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURIN HETNAM 2 GVK E FORMUL GVK C22 H20 Cl1 N5 RESIDUE GVL 39 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA O25 HBC1 HBC2 CONECT O25 2 CB P24 CONECT P24 4 O25 O23 O26 O27 CONECT O23 2 P24 H23 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 H361 H362 CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB xxCONECT H23 1 O23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H361 1 N36 CONECT H362 1 N36 END HET GVL 39 HETNAM GVL O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL HETNAM 2 GVL ]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL GVL C9 H19 N2 O8 P1 RESIDUE GVM 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C5B 4 C5 H5B1 H5B2 H5B3 CONECT C5C 4 C5 H5C1 H5C2 H5C3 CONECT C5 4 C4 C5A C5B C5C CONECT H1B 1 O1B CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET GVM 27 HETNAM GVM (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID FORMUL GVM C8 H16 O3 RESIDUE GVN 37 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C11 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 3 C18 N20 H19 CONECT N20 2 N19 C21 CONECT C21 3 C17 N20 H21 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 N19 END HET GVN 37 HETNAM GVN (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET HETNAM 2 GVN HANAMINE FORMUL GVN C17 H16 Cl1 N3 RESIDUE GVO 37 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C11 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 H20 CONECT C21 3 C17 N20 H21 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 N20 END HET GVO 37 HETNAM GVO (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET HETNAM 2 GVO HANAMINE FORMUL GVO C17 H16 Cl1 N3 RESIDUE GVP 44 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C13 C14 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 C21 C24 CONECT C21 3 C20 N22 H21 CONECT N22 3 C21 N23 H22 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H24 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 N22 END HET GVP 44 HETNAM GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERID HETNAM 2 GVP INE FORMUL GVP C20 H20 Cl1 N3 RESIDUE GVQ 30 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C12 C13 C15 H9 CONECT C11 3 C5 C12 H11 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C13 H14 CONECT C15 4 C9 N1 H151 H152 CONECT N1 3 C15 H1N1 H1N2 CONECT CL1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET GVQ 30 HETNAM GVQ (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE FORMUL GVQ C14 H14 Cl1 N1 RESIDUE GVR 50 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 O30 H29 CONECT O30 2 N29 H30 CONECT C26 4 C27 C25 N1 H26 CONECT C25 4 C26 C15 H251 H252 CONECT C15 3 C25 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C19 3 C20 C24 C18 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT C18 3 C15 C19 H18 CONECT N1 3 C26 S2 H1 CONECT S2 4 N1 O13 O14 C3 CONECT O13 1 S2 CONECT O14 1 S2 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C8 3 C5 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C7 3 C8 C6 C12 CONECT C6 3 C3 C7 H6 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H29 1 N29 CONECT H26 1 C26 CONECT H30 1 O30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H1 1 N1 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H11 1 C11 END HET GVR 50 HETNAM GVR (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsul HETNAM 2 GVR fonyl)amino]propanamide FORMUL GVR C23 H20 N2 O4 S1 RESIDUE GVS 50 CONECT CAE 4 CAO CAF HAE1 HAE2 CONECT CAO 4 CAE CAF HAO1 HAO2 CONECT CAF 4 CAE CAO SAG HAF CONECT SAG 4 CAF OAP OAB NAH CONECT OAP 1 SAG CONECT OAB 1 SAG CONECT NAH 3 SAG CAI HAH CONECT CAI 4 NAH CAJ HAI1 HAI2 CONECT CAJ 2 CAI CAK CONECT CAK 2 CAJ CAL CONECT CAL 3 CAK CAQ CAC CONECT CAQ 3 CAL NAR HAQ CONECT CAC 3 CAL NAA NAD CONECT NAA 3 CAC HAA1 HAA2 CONECT NAD 2 CAC CAM CONECT CAM 3 NAD OAN NAR CONECT OAN 1 CAM CONECT NAR 3 CAQ CAM CAT CONECT CAT 4 NAR CAS CBA CAU CONECT CAS 4 CAT OAZ HAS1 HAS2 CONECT OAZ 2 CAS CBA CONECT CBA 4 CAT OAZ HBA1 HBA2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 3 CAU OBB OAW CONECT OBB 1 CAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX1 HAX2 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAF 1 CAF CONECT HAH 1 NAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET GVS 50 HETNAM GVS ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop HETNAM 2 GVS -1-yn-1-yl}-2-oxopyrimidin-1(2H)-yl]oxetan-3-yl}acetate FORMUL GVS C17 H22 N4 O6 S1 RESIDUE GVT 96 CONECT C3 4 C4 H3C1 H3C2 H3C3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 OXT H391 H392 CONECT OXT 2 C39 HXT CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HXT 1 OXT END HET GVT 96 HETNAM GVT 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol FORMUL GVT C28 H58 O10 RESIDUE GW0 48 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CAW HAB HABA HABB CONECT OAC 2 CAU HOAC CONECT OAD 1 CAU CONECT FAE 1 CAY CONECT FAF 1 CBE CONECT FAG 1 CBE CONECT FAH 1 CBE CONECT CAI 3 CAK CAX HAI CONECT CAJ 3 CAL CAZ HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAJ CBC HAL CONECT CAM 3 CAV CAX HAM CONECT CAN 3 CAY CAZ HAN CONECT CAO 4 OAR CAU HAO HAOA CONECT CAP 4 SAS CBB HAP HAPA CONECT NAQ 2 CAW CBD CONECT OAR 2 CAO CBA CONECT SAS 2 CAP CAX CONECT SAT 2 CBB CBD CONECT CAU 3 OAC OAD CAO CONECT CAV 3 CAA CAM CBA CONECT CAW 3 CAB NAQ CBB CONECT CAX 3 CAI CAM SAS CONECT CAY 3 FAE CAN CBC CONECT CAZ 3 CAJ CAN CBD CONECT CBA 3 CAK OAR CAV CONECT CBB 3 CAP SAT CAW CONECT CBC 3 CAL CAY CBE CONECT CBD 3 NAQ SAT CAZ CONECT CBE 4 FAF FAG FAH CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET GW0 48 HETSYN GW0 GW 0742 HETNAM GW0 {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1 HETNAM 2 GW0 ,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic HETNAM 3 GW0 acid FORMUL GW0 C21 H17 F4 N1 O3 S2 RESIDUE GW3 39 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N19 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 N16 CONECT C13 3 C2 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 C25 CONECT N19 3 C5 HN91 HN92 CONECT C25 4 N16 C27 C34 H25 CONECT C27 4 C25 C30 H271 H272 CONECT C30 4 C27 H301 H302 H303 CONECT C34 4 C25 C37 H341 H342 CONECT C37 4 C34 H371 H372 H373 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN91 1 N19 CONECT HN92 1 N19 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET GW3 39 HETSYN GW3 GW345 HETNAM GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DI HETNAM 2 GW3 AMINE FORMUL GW3 C15 H19 N5 RESIDUE GW4 78 CONECT O 2 C C2 CONECT C 3 O N C4 CONECT N 2 C C1 CONECT C1 3 N C2 C33 CONECT C2 3 O C1 C3 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N1 3 C10 C19 HN1 CONECT C10 4 N1 C11 C12 H10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C34 HN2 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 O1 CONECT O1 2 C18 C32 CONECT C19 3 N1 C20 C24 CONECT C20 3 C19 C21 C31 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C26 C30 C31 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 3 C20 C25 O2 CONECT O2 1 C31 CONECT C32 4 O1 C33 H321 H322 CONECT C33 4 C1 C32 H331 H332 CONECT C34 3 N2 C35 O3 CONECT C35 4 C34 H351 H352 H353 CONECT O3 1 C34 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET GW4 78 HETNAM GW4 N-[(2S)-2-[(2-BENZOYLPHENYL)AMINO]-3-{4-[2-(5-METHYL-2- HETNAM 2 GW4 PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL]ACETAMIDE FORMUL GW4 C36 H35 N3 O4 RESIDUE GW5 49 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C3 CONECT C3 3 C20 C2 C4 CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 H11 H12A H13A CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C4 C19 C12 CONECT C19 3 C11 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C18 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O2 O1 CONECT O2 2 C17 HO2 CONECT O1 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO2 1 O2 END HET GW5 49 HETSYN GW5 GW5638, DPC 974 HETNAM GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC A HETNAM 2 GW5 CID FORMUL GW5 C25 H22 O2 RESIDUE GW6 66 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C20 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 C15 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 F1 C8 H7 CONECT F1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O1 C11 CONECT O1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C8 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C5 C13 F2 C16 CONECT F2 1 C15 CONECT C16 4 C15 O2 C17 H16 CONECT O2 2 C16 HO2 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C4 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C2 C18 O3 C26 CONECT O3 2 C20 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O5 H25 CONECT O5 2 C22 C25 CONECT C26 3 C20 O6 S1 CONECT O6 1 C26 CONECT S1 2 C26 C27 CONECT C27 4 S1 F3 H27 H27A CONECT F3 1 C27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 END HET GW6 66 HETSYN GW6 Fluticasone furoate HETNAM GW6 (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17 HETNAM 2 GW6 -{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methy HETNAM 3 GW6 l-3-oxoandrosta-1,4-dien-17-yl furan-2-carboxylate FORMUL GW6 C27 H29 F3 O6 S1 RESIDUE GW7 45 CONECT F1 1 C1 CONECT C1 3 F1 C2 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 4 C5 O1 H61 H62 CONECT O1 2 C6 C7 CONECT C7 3 O1 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N1 C19 CONECT N1 3 C10 C11 H1 CONECT C11 3 N1 N2 C18 CONECT N2 2 C11 C12 CONECT C12 3 N2 N3 H12 CONECT N3 2 C12 C13 CONECT C13 3 N3 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S1 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT S1 2 C15 C18 CONECT C18 3 C11 C13 S1 CONECT C19 3 C10 C20 H19 CONECT C20 3 C7 C19 CL1 CONECT CL1 1 C20 CONECT C21 3 C1 C5 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET GW7 45 HETNAM GW7 N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthien HETNAM 2 GW7 o[3,2-d]pyrimidin-4-amine FORMUL GW7 C21 H17 Cl1 F1 N3 O1 S1 RESIDUE GW8 81 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NBE CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBQ CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CAA 4 NBP HAA HAAA HAAB CONECT CAB 4 NBQ HAB HABA HABB CONECT CAC 4 SBS HAC HACA HACB CONECT OAD 1 CBF CONECT OAE 1 CBG CONECT OAF 1 SBS CONECT OAG 1 SBS CONECT CAH 3 CAJ CAK HAH CONECT CAJ 3 CAH CBK HAJ CONECT CAK 3 CAH CBL HAK CONECT CAM 3 CAO CBH HAM CONECT CAN 3 CAP CBH HAN CONECT CAO 3 CAM CBJ HAO CONECT CAP 3 CAN CBJ HAP CONECT CAQ 3 CAS CBI HAQ CONECT CAR 3 CAT CBI HAR CONECT CAS 3 CAQ CBM HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CBK CBL HAU CONECT CAV 4 CAX NBP HAV HAVA CONECT CAW 4 CAY NBP HAW HAWA CONECT CAX 4 CAV NBR HAX HAXA CONECT CAY 4 CAW NBR HAY HAYA CONECT CAZ 4 CBH SBS HAZ HAZA CONECT NBC 3 CBF CBI HNBC CONECT NBD 3 CBF CBK HNBD CONECT NBE 3 C2 CBJ HNBE CONECT CBF 3 OAD NBC NBD CONECT CBG 3 OAE CBL NBR CONECT CBH 3 CAM CAN CAZ CONECT CBI 3 CAQ CAR NBC CONECT CBJ 3 CAO CAP NBE CONECT CBK 3 CAJ CAU NBD CONECT CBL 3 CAK CAU CBG CONECT CBM 3 CAS CAT NBQ CONECT NBP 3 CAA CAV CAW CONECT NBQ 3 C4 CAB CBM CONECT NBR 3 CAX CAY CBG CONECT SBS 4 CAC OAF OAG CAZ CONECT H5 1 C5 CONECT H6 1 C6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBC 1 NBC CONECT HNBD 1 NBD CONECT HNBE 1 NBE END HET GW8 81 HETSYN GW8 GW830263A HETNAM GW8 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino HETNAM 2 GW8 )pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin- HETNAM 3 GW8 1-yl)carbonyl]phenyl}urea FORMUL GW8 C32 H36 N8 O4 S1 RESIDUE GW9 28 CONECT CL 1 C9 CONECT C9 3 CL C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 C13 CONECT N2 3 C12 O3 O2 CONECT O3 1 N2 CONECT O2 1 N2 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 3 C8 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET GW9 28 HETNAM GW9 2-chloro-5-nitro-N-phenylbenzamide FORMUL GW9 C13 H9 Cl1 N2 O3 RESIDUE GWB 37 CONECT CA 2 CB O4 CONECT CB 2 CA CC CONECT CC 4 CB CD CE HC CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CC CD HE1 HE2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 F CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT F 1 C8 CONECT C11 4 C5 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT HC 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET GWB 37 HETNAM GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLI HETNAM 2 GWB N-2(1H)-ONE FORMUL GWB C17 H16 F1 N1 O2 RESIDUE GWD 29 CONECT CAH 3 CAO CAQ HAH CONECT CAO 3 CAH BRAC CAM CONECT BRAC 1 CAO CONECT CAM 3 CAO OAB CAP CONECT OAB 2 CAM HOAB CONECT CAP 3 CAM BRAD CAI CONECT BRAD 1 CAP CONECT CAI 3 CAP CAQ HAI CONECT CAQ 3 CAH CAI CAF CONECT CAF 3 CAQ CAS HAF CONECT CAS 3 CAF CAU CAR CONECT CAU 3 CAS CAK CAT CONECT CAK 3 CAU CAN HAK CONECT CAN 3 CAK IAE CAG CONECT IAE 1 CAN CONECT CAG 3 CAN CAJ HAG CONECT CAJ 3 CAG CAT HAJ CONECT CAT 3 CAU CAJ NAL CONECT NAL 3 CAT CAR HNAL CONECT CAR 3 CAS NAL OAA CONECT OAA 1 CAR CONECT HAH 1 CAH CONECT HOAB 1 OAB CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HNAL 1 NAL END HET GWD 29 HETNAM GWD (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iod HETNAM 2 GWD o-1,3-dihydro-2H-indol-2-one FORMUL GWD C15 H8 Br2 I1 N1 O2 RESIDUE GWE 55 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C4 CONECT C7 3 C2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 F4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 4 C12 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT F4 1 C10 CONECT O2 2 C1 C15 CONECT C15 4 O2 C16 H15 H15A CONECT C16 3 C15 O3 N1 CONECT O3 1 C16 CONECT N1 3 C16 C17 HN1 CONECT C17 3 N1 C18 C22 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S1 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C18 H23 H23A H23B CONECT S1 4 C20 N2 O4 O5 CONECT N2 3 S1 HNS HNSA CONECT O4 2 S1 H18 CONECT O5 2 S1 H191 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HNS 1 N2 CONECT HNSA 1 N2 CONECT H18 1 O4 CONECT H191 1 O5 END HET GWE 55 HETNAM GWE N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphen HETNAM 2 GWE yl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl] HETNAM 3 GWE carbonyl}phenoxy)acetamide FORMUL GWE C23 H19 Cl1 F4 N2 O5 S1 RESIDUE GWI 59 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 CL CONECT C5 3 C6 C4 H5 CONECT CL 1 C4 CONECT C7 3 C2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C26 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C10 CONECT O2 2 C1 C15 CONECT C15 4 O2 C16 H15 H15A CONECT C16 3 C15 O3 N1 CONECT O3 1 C16 CONECT N1 3 C16 C17 HN1 CONECT C17 3 N1 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H23 H23A H23B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N3 3 C14 S HN3 CONECT C14 3 N3 C24 O6 CONECT C24 4 C14 C25 H24 H24A CONECT S 4 C20 N3 O4 O5 CONECT O4 1 S CONECT C25 4 C24 H25 H25A H25B CONECT O6 1 C14 CONECT O5 1 S CONECT C26 2 C12 N2 CONECT N2 1 C26 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN1 1 N1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET GWI 59 HETNAM GWI N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]p HETNAM 2 GWI henoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamid HETNAM 3 GWI e FORMUL GWI C26 H21 Cl2 N3 O6 S1 RESIDUE GWJ 51 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 CL CONECT C5 3 C6 C4 H5 CONECT CL 1 C4 CONECT C7 3 C2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C26 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C10 CONECT O2 2 C1 C15 CONECT C15 4 O2 C16 H15 H15A CONECT C16 3 C15 O3 N1 CONECT O3 1 C16 CONECT N1 3 C16 C17 HN1 CONECT C17 3 N1 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H23 H23A H23B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N3 3 S HN3 HN3A CONECT S 4 C20 N3 O4 O5 CONECT O4 1 S CONECT O5 1 S CONECT C26 2 C12 N2 CONECT N2 1 C26 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN1 1 N1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN3 1 N3 CONECT HN3A 1 N3 END HET GWJ 51 HETNAM GWJ 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy HETNAM 2 GWJ }-N-(2-methyl-4-sulfamoylphenyl)acetamide FORMUL GWJ C23 H17 Cl2 N3 O5 S1 RESIDUE GX1 45 CONECT OP2 1 P CONECT P 4 OP2 N4 O5' OP1 CONECT S 2 C8' HS CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT N4 3 P C7' HN4 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4 C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 2 P HOP1 CONECT HS 1 S CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' xxCONECT HOP1 1 OP1 END HET GX1 45 HETNAM GX1 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosp HETNAM 2 GX1 horyl}guanosine FORMUL GX1 C12 H19 N6 O6 P1 S1 RESIDUE GXL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HB CONECT O2 2 C2 H2 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HB 1 O1 CONECT H2 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET GXL 24 HETNAM GXL ALPHA-L-GALACTOPYRANOSE FORMUL GXL C6 H12 O6 RESIDUE GY3 45 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 N8 CONECT C5 3 N4 C6 O11 CONECT C6 4 C5 C7 C19 H6 CONECT C7 3 C6 N8 O12 CONECT N8 3 N4 C7 C9 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 O1 C9 H10 H10A CONECT O11 1 C5 CONECT O12 1 C7 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 H26 H26A CONECT C27 4 C22 H27 H27A H27B CONECT C28 4 C20 C29 H28 H28A CONECT C29 4 C28 H29 H29A H29B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET GY3 45 HETNAM GY3 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyraz HETNAM 2 GY3 olo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione FORMUL GY3 C18 H22 N2 O3 RESIDUE GYC 37 CONECT N 3 CA1 HN1 HN2 CONECT SG1 2 CB1 HG1 CONECT CB1 4 SG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HG1 1 SG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET GYC 37 HETSYN GYC CHROMOPHORE (CYS-TYR-GLY) HETNAM GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZ HETNAM 2 GYC YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL GYC C14 H15 N3 O4 S1 RESIDUE GYM 55 CONECT O21 2 C20 H21 CONECT C20 4 O21 C18 H20 H22 CONECT C18 4 C20 O19 C17 H18 CONECT O19 2 C18 H19 CONECT C17 4 C18 O2 H17 H71 CONECT O2 2 C17 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H23 H24 CONECT C3 4 C2 C4 H33 H34 CONECT C4 4 C3 C5 H43 H44 CONECT C5 4 C4 C6 H53 H54 CONECT C6 4 C5 C7 H63 H64 CONECT C7 4 C6 C8 H73 H74 CONECT C8 4 C7 C9 H83 H84 CONECT C9 4 C8 C10 H93 H94 CONECT C10 4 C9 C11 HA1 HA2 CONECT C11 4 C10 C12 HA3 HA4 CONECT C12 4 C11 C13 HA5 HA6 CONECT C13 4 C12 C14 HA7 HA8 CONECT C14 4 C13 H40 H41 H42 CONECT H21 1 O21 CONECT H17 1 C17 CONECT H71 1 C17 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H22 1 C20 CONECT H23 1 C2 CONECT H24 1 C2 CONECT H33 1 C3 CONECT H34 1 C3 CONECT H43 1 C4 CONECT H44 1 C4 CONECT H53 1 C5 CONECT H54 1 C5 CONECT H63 1 C6 CONECT H64 1 C6 CONECT H73 1 C7 CONECT H74 1 C7 CONECT H83 1 C8 CONECT H84 1 C8 CONECT H93 1 C9 CONECT H94 1 C9 CONECT HA1 1 C10 CONECT HA2 1 C10 CONECT HA3 1 C11 CONECT HA4 1 C11 CONECT HA5 1 C12 CONECT HA6 1 C12 CONECT HA7 1 C13 CONECT HA8 1 C13 CONECT H40 1 C14 CONECT H41 1 C14 CONECT H42 1 C14 END HET GYM 55 HETNAM GYM (2R)-2,3-dihydroxypropyl tetradecanoate FORMUL GYM C17 H34 O4 RESIDUE GYN 84 CONECT O6 1 C5 CONECT C5 3 O6 O1 C4 CONECT O1 2 C5 C2 CONECT C2 4 O1 C3 C8 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C5 C3 C7 H4 CONECT C7 4 C4 H71C H72C H73C CONECT C8 3 C2 C13 C9 CONECT C13 3 C8 C14 C12 CONECT C14 4 C13 H141 H142 H143 CONECT C12 4 C13 C27 C15 H12 CONECT C27 4 C12 C10 C32 C28 CONECT C10 4 C27 C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C19 C17 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 O20 C18 H17 CONECT O20 2 C17 H20 CONECT C18 4 C17 C21 H181 H182 CONECT C21 4 C18 C43 H211 H212 CONECT C43 4 C21 C47 O43 H43 CONECT C47 4 C43 C48 H471 H472 CONECT C48 4 C47 C49 C37 H48 CONECT C49 4 C48 H491 H492 H493 CONECT O43 2 C43 C37 CONECT C37 4 C48 O43 C36 H37 CONECT C36 3 C37 C38 C35 CONECT C38 4 C36 H381 H382 H383 CONECT C35 3 C36 C34 H35 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 3 C27 C33 N31 CONECT N31 2 C32 C30 CONECT C30 4 N31 C46 H301 H302 CONECT C46 4 C30 C28 H461 H462 CONECT C28 4 C27 C46 H281 H282 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H20 1 O20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H43 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H461 1 C46 CONECT H462 1 C46 END HET GYN 84 HETNAM GYN GYMNODIMINE A FORMUL GYN C32 H47 N1 O4 RESIDUE GYP 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT O1 2 C1 C7 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 END HET GYP 27 HETSYN GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE HETNAM GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL GYP C7 H14 O6 RESIDUE GYS 37 CONECT N 3 CA1 HN1 HN2 CONECT OG1 2 CB1 HG1 CONECT CB1 4 OG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET GYS 37 HETSYN GYS CHROMOPHORE (SER-TYR-GLY) HETNAM GYS [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDEN HETNAM 2 GYS E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL GYS C14 H15 N3 O5 RESIDUE GYT 99 CONECT CBV 4 CBU HBV1 HBV2 HBV3 CONECT CBU 3 CBV OBW NBT CONECT OBW 1 CBU CONECT NBT 3 CBU CBS HBT CONECT CBS 4 NBT CBQ CBJ HBS CONECT CBQ 4 CBS OBR CBO HBQ CONECT OBR 2 CBQ HBR CONECT CBO 4 CBQ OBP CBL HBO CONECT OBP 2 CBO HBP CONECT CBL 4 CBO CBM OBK HBL CONECT CBM 4 CBL OBN HBM1 HBM2 CONECT OBN 2 CBM HBN CONECT OBK 2 CBL CBJ CONECT CBJ 4 CBS OBK OBI HBJ CONECT OBI 2 CBJ CAA CONECT CAA 3 OBI OAB NAC CONECT OAB 1 CAA CONECT NAC 3 CAA CAD HAC CONECT CAD 4 NAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE OAG HAF1 HAF2 CONECT OAG 2 CAF CAH CONECT CAH 4 OAG CAI HAH1 HAH2 CONECT CAI 4 CAH OAJ HAI1 HAI2 CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ CAL HAK1 HAK2 CONECT CAL 4 CAK OAM HAL1 HAL2 CONECT OAM 2 CAL CAN CONECT CAN 4 OAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO NAQ HAP1 HAP2 CONECT NAQ 3 CAP CAR HAQ CONECT CAR 3 NAQ OAS O1 CONECT OAS 1 CAR CONECT O1 2 CAR C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 CAX HC CONECT CAX 3 N2 CAZ OAY CONECT CAZ 4 CAX HAZ1 HAZ2 HAZ3 CONECT OAY 1 CAX CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBV3 1 CBV CONECT HBT 1 NBT CONECT HBS 1 CBS CONECT HBQ 1 CBQ CONECT HBJ 1 CBJ CONECT HBR 1 OBR CONECT HBO 1 CBO CONECT HBP 1 OBP CONECT HBL 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN 1 OBN CONECT HAC 1 NAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ 1 NAQ CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 N2 CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ END HET GYT 99 HETNAM GYT BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBO HETNAM 2 GYT NYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE FORMUL GYT C28 H50 N4 O17 RESIDUE GYU 43 CONECT C1 3 O1A O1B NAC CONECT O1A 1 C1 CONECT O1B 2 C1 C15 CONECT C12 4 C13 NAC H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C5 4 N5 C6 C15 H5 CONECT N5 3 C5 C10 HA CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HB CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C15 4 O1B C5 O8 H15 CONECT O8 2 C15 C8 CONECT NAC 3 C1 C12 HAC CONECT C8 4 C7 O8 C9 H8 CONECT C9 4 C8 O9 H9C1 H9C2 CONECT O9 2 C9 H9 CONECT HAC 1 NAC CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT HA 1 N5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HB 1 O6 CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9 1 O9 END HET GYU 43 HETNAM GYU 2-(ACETYLAMINO)-2-DEOXY-1-O-(PROPYLCARBAMOYL)-ALPHA-D-G HETNAM 2 GYU LUCOPYRANOSE FORMUL GYU C12 H22 N2 O7 RESIDUE GYV 34 CONECT ND3 3 C1 HD31 HD32 CONECT C1 3 ND3 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 C15 CONECT C15 4 O1B O8 C5 H15 CONECT O8 2 C15 C8 CONECT C8 4 O8 C9 C7 H8 CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HA CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HB CONECT C5 4 C15 C6 N5 H5 CONECT N5 3 C5 C10 HC CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT HD31 1 ND3 CONECT HD32 1 ND3 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H7 1 C7 CONECT H9 1 O9 CONECT HA 1 O7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT HC 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET GYV 34 HETNAM GYV 2-(ACETYLAMINO)-1-O-CARBAMOYL-2-DEOXY-ALPHA-D-GLUCOPYRA HETNAM 2 GYV NOSE FORMUL GYV C9 H16 N2 O7 RESIDUE GZ2 22 CONECT O13 1 C11 CONECT C11 3 O13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 N6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C11 C9 H10 H10A CONECT N6 3 C7 C5 HN6 CONECT C5 3 N6 N4 N1 CONECT N4 2 C5 N3 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 3 C5 N2 HN1 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN6 1 N6 CONECT HN1 1 N1 END HET GZ2 22 HETNAM GZ2 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one FORMUL GZ2 C7 H9 N5 O1 RESIDUE GZC 50 CONECT NAA 3 CAB HNAA HNAB CONECT CAB 3 NAA NAC NAM CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC CAE CAN CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAP HAF CONECT CAG 3 CAH CAS HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH NAJ CAU CONECT NAJ 3 CAI CAK HNAJ CONECT CAK 3 NAJ NAL NAV CONECT NAL 3 CAK HNAL HNAD CONECT NAM 2 CAB HNAM CONECT CAN 3 CAD CAO HAN CONECT CAO 3 CAN CAP CAW CONECT CAP 3 CAF CAO OAQ CONECT OAQ 2 CAP HOAQ CONECT OAR 2 CAS HOAR CONECT CAS 3 CAG OAR CAT CONECT CAT 3 CAS CAU CBB CONECT CAU 3 CAI CAT HAU CONECT NAV 2 CAK HNAV CONECT CAW 3 CAO NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 4 NAX CAZ HAY HAYA CONECT CAZ 4 CAY NBA HAZ HAZA CONECT NBA 2 CAZ CBB CONECT CBB 3 CAT NBA HBB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HNAL 1 NAL CONECT HNAD 1 NAL CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAU 1 CAU CONECT HNAV 1 NAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBB 1 CBB END HET GZC 50 HETNAM GZC N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hy HETNAM 2 GZC droxybenzene-3,1-diyl)]}diguanidine FORMUL GZC C18 H22 N8 O2 RESIDUE GZL 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 C6 CONECT O4 2 C4 H4 CONECT C6 4 C5 O3 O6 H61 CONECT O5 2 C5 H5 CONECT O6 2 C6 H6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H2 1 O2 CONECT H41 1 C4 CONECT H4 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H5 1 O5 CONECT H6 1 O6 END HET GZL 24 HETNAM GZL BETA-D-GALACTOFURANOSE FORMUL GZL C6 H12 O6 RESIDUE GZZ 66 CONECT NH1 2 CZ1 HHN1 CONECT NH2 3 CZ1 HH21 HH22 CONECT CZ1 3 NH1 NH2 NE1 CONECT NE1 3 CZ1 C1 HN1E CONECT C1 4 NE1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N9 HC81 HC82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 NE2 H171 H172 CONECT NE2 3 C17 CZ2 HN2E CONECT CZ2 3 NE2 NH3 NH4 CONECT NH3 3 CZ2 HH31 HH32 CONECT NH4 2 CZ2 HHN4 CONECT HHN1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1E 1 NE1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN2E 1 NE2 CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HHN4 1 NH4 END HET GZZ 66 HETSYN GZZ GUAZATINE HETNAM GZZ N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCT HETNAM 2 GZZ YL}GUANIDINE FORMUL GZZ C18 H41 N7 RESIDUE H 1 END HET H 1 HETNAM H ETNAM H HYDROGEN ATOM FORMUL H H1 RESIDUE H01 78 CONECT N1 3 C11 C14 HN1 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 S1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C13 3 C12 C14 C26 CONECT C15 3 C14 C21 H15 CONECT C14 3 N1 C13 C15 CONECT C16 4 C23 H161 H162 H163 CONECT O3 2 S1 HO3 CONECT O4 2 S2 HO4 CONECT C21 3 C15 C22 N2 CONECT C22 3 C21 C23 S2 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 N2 CONECT C25 3 C24 C31 H25 CONECT C26 4 C13 H261 H262 H263 CONECT O41 1 C49 CONECT C49 3 O41 O42 C48 CONECT O42 2 C49 HO42 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C33 H471 H472 CONECT C33 3 C47 C32 C34 CONECT C32 3 C33 C46 C31 CONECT C46 4 C32 H461 H462 H463 CONECT C31 3 C25 C32 N3 CONECT N3 3 C31 C34 HN3 CONECT C34 3 C33 N3 C35 CONECT C35 3 C34 C41 H35 CONECT C41 3 C35 N4 C42 CONECT N4 3 C41 C44 HN4 CONECT C42 3 C41 C37 C43 CONECT C37 4 C42 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O32 O31 CONECT O32 2 C39 HO32 CONECT O31 1 C39 CONECT C43 3 C42 C36 C44 CONECT C36 4 C43 H361 H362 H363 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT S1 4 C12 O1 O2 O3 CONECT N2 3 C21 C24 HN2 CONECT S2 4 O4 C22 O5 O6 CONECT O5 1 S2 CONECT O6 1 S2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO42 1 O42 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HN3 1 N3 CONECT H35 1 C35 CONECT HN4 1 N4 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO32 1 O32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H45 1 C45 CONECT HN2 1 N2 END HET H01 78 HETSYN H01 3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROP HETSYN 2 H01 ORPHYRIN-2,18-DIYL)DIPROPANOIC ACID HETNAM H01 PROTOPORPHYRIN IX 2,4-DISULFONIC ACID FORMUL H01 C30 H32 N4 O10 S2 RESIDUE H02 85 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT C3A 3 CAA C2A C4A CONECT C2A 3 C3A CMA C1A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT NA 3 C1A C4A HNA CONECT C4A 3 C3A NA CHB CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB NB C2B CONECT NB 3 C1B CCB C4B CONECT CCB 4 NB HCB1 HCB2 HCB3 CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C2B CAB C4B CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC NC C2C CONECT NC 3 C1C C4C HNC CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 2 CGC HO1C CONECT O2C 1 CGC CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD ND C2D CONECT ND 3 C1D C4D HND CONECT C4D 3 CHA ND C3D CONECT C3D 3 C4D CMD C2D CONECT CMD 4 C3D HMD1 HMD2 HMD3 CONECT C2D 3 C1D C3D CAD CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHA 1 CHA CONECT HNA 1 NA CONECT HHB 1 CHB CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HHC 1 CHC CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HO1C 1 O1C CONECT HHD 1 CHD CONECT HND 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET H02 85 HETSYN H02 3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYD HETSYN 2 H02 ROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID HETNAM H02 N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID FORMUL H02 C35 H42 N4 O4 RESIDUE H06 33 CONECT O 1 C7 CONECT C1 3 N1 C2 N2 CONECT N1 2 C1 HN1 CONECT C2 3 C1 C3 C14 CONECT N2 3 C1 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT N3 2 N4 C6 CONECT C4 3 C3 C5 H4 CONECT N4 3 N3 C7 HN4 CONECT C5 3 C4 C6 C13 CONECT N5 2 C9 C10 CONECT C6 3 N3 C5 H6 CONECT C7 3 O N4 C8 CONECT C8 3 C7 C9 C12 CONECT C9 3 N5 C8 H9 CONECT C10 3 N5 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET H06 33 HETNAM H06 (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide FORMUL H06 C14 H13 N5 O1 RESIDUE H0E 61 CONECT C22 3 C21 C23 H22 CONECT O1 2 C5 HO1 CONECT C15 4 C14 C16 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C20 3 C19 C21 H20 CONECT N1 2 C4 C3 CONECT S1 4 C8 O2 O3 N3 CONECT C16 4 C15 C17 N3 H16 CONECT C17 4 C16 O4 H17 H17A CONECT C11 3 C6 C10 N2 CONECT C5 4 O1 C4 C6 H5 CONECT C4 3 N1 C5 N2 CONECT C3 4 N1 C2 H3 H3A CONECT C6 3 C11 C5 C7 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C3 C1 C12 C24 CONECT C9 3 C8 C10 H9 CONECT C8 3 S1 C9 C7 CONECT C7 3 C6 C8 H7 CONECT C10 3 C11 C9 H10 CONECT N2 3 C11 C4 C12 CONECT C12 4 C2 N2 H12 H12A CONECT O2 1 S1 CONECT O3 1 S1 CONECT N3 3 S1 C16 C13 CONECT C13 4 C14 N3 H13 H13A CONECT O4 2 C17 C18 CONECT C18 3 O4 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C18 H23 CONECT C24 4 C2 H24 H24A H24B CONECT H22 1 C22 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET H0E 61 HETNAM H0E (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin HETNAM 2 H0E -1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol HETNAM 3 H0E -10-ol FORMUL H0E C24 H29 N3 O4 S1 RESIDUE H0K 45 CONECT O2 2 C19 H15 CONECT C19 3 O2 C18 C20 CONECT C18 3 C19 C17 H14 CONECT C17 3 C18 C16 H13 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C16 H17 CONECT C16 3 C17 C21 C13 CONECT C13 3 C16 C12 C14 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H9 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C10 H12 CONECT C10 3 C11 C15 C9 CONECT C9 3 C10 C7 N2 CONECT C7 3 C9 C6 C8 CONECT C6 4 C7 C5 H7 H8 CONECT N2 3 C9 N1 H1 CONECT N1 2 N2 C8 CONECT C8 3 C7 N1 C22 CONECT C22 3 C8 C5 C23 CONECT C5 3 C6 C22 C4 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 C2 H5 CONECT C23 3 C22 C2 H18 CONECT C2 3 C3 C23 C1 CONECT C1 4 C2 O1 H3 H4 CONECT O1 2 C1 H2 CONECT H15 1 O2 CONECT H14 1 C18 CONECT H13 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H10 1 C12 CONECT H9 1 C11 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H1 1 N2 CONECT H6 1 C4 CONECT H5 1 C3 CONECT H18 1 C23 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 O1 END HET H0K 45 HETNAM H0K 4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3 HETNAM 2 H0K -yl]biphenyl-4-ol FORMUL H0K C23 H18 N2 O2 RESIDUE H0Y 48 CONECT O82 2 C28 H82 CONECT C28 3 O82 O81 C24 CONECT O81 1 C28 CONECT C24 3 C28 N23 C25 CONECT N23 2 C24 C22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C22 H27 CONECT C22 3 N23 C27 C19 CONECT C19 3 C22 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C15 C17 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C12 CONECT C12 3 C13 C17 N11 CONECT N11 2 C12 N10 CONECT N10 3 N11 C8 H10 CONECT C8 3 N10 S9 N7 CONECT S9 2 C8 C4 CONECT C4 3 S9 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H82 1 O82 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET H0Y 48 HETNAM H0Y 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-di HETNAM 2 H0Y hydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid FORMUL H0Y C23 H18 N4 O2 S1 RESIDUE H10 52 CONECT C1 4 O2 C18 C25 C26 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C15 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 4 C7 N9 C14 H8 CONECT N9 3 C8 C10 O13 CONECT C10 3 N9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 HN12 HN1A CONECT O13 2 N9 HO13 CONECT C14 4 C8 H14 H14A H14B CONECT C15 3 C5 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C3 C16 H17 CONECT C18 4 C1 C19 H18 H18A CONECT C19 4 C18 C20 C24 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C19 C23 H24 H24A CONECT C25 4 C1 C23 H25 H25A CONECT C26 4 C1 C21 H26 H26A CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET H10 52 HETNAM H10 1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7 HETNAM 2 H10 ~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea FORMUL H10 C21 H26 N2 O3 RESIDUE H11 45 CONECT C4 3 N17 S N CONECT C5 4 C C3 H5 H5A CONECT C6 4 C H6 H6A H6B CONECT C7 4 C8 C9 N17 H7 CONECT C8 4 C7 C10 H8 H8A CONECT C10 4 C8 C11 H10 H10A CONECT C13 4 C12 C14 H13 H13A CONECT C15 4 C3 H15 H15A H15B CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C13 C9 H14 H14A CONECT C9 4 C7 C14 H9 H9A CONECT N17 3 C4 C7 HN17 CONECT S 2 C4 C CONECT N 2 C4 C2 CONECT C2 3 N O C CONECT O 1 C2 CONECT C 4 C5 C6 S C2 CONECT C3 4 C5 C15 H3 H3A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN17 1 N17 CONECT H3 1 C3 CONECT H3A 1 C3 END HET H11 45 HETNAM H11 (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol- HETNAM 2 H11 4(5H)-one FORMUL H11 C15 H26 N2 O1 S1 RESIDUE H12 44 CONECT CA 4 CB CF O4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H12 44 HETNAM H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE FORMUL H12 C18 H22 Cl1 N1 O2 RESIDUE H13 66 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET H13 66 HETNAM H13 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t HETNAM 2 H13 ridecanamide FORMUL H13 C23 H39 N1 O3 RESIDUE H14 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HOB 1 OB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET H14 24 HETSYN H14 BETA-HYDROXY-PHENYLALANINE, THREO-BETA-HYDROXY-L-PHENYL HETSYN 2 H14 ALANINE, (BETAS)-BETA-HYDROXY-L-PHENYLALANINE, L-THREO- HETSYN 3 H14 3-PHENYLSERINE, L-THREO-BETA-PHENYLSERINE, 3-HYDROXY-L- HETSYN 4 H14 PHENYLALANINE HETNAM H14 (2S,3R)-BETA-HYDROXY-PHENYLALANINE FORMUL H14 C9 H11 N1 O3 RESIDUE H15 72 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET H15 72 HETNAM H15 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]p HETNAM 2 H15 entadecanamide FORMUL H15 C25 H43 N1 O3 RESIDUE H16 44 CONECT CA 4 CB CF S4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 S4 C3 CONECT S4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H16 44 HETNAM H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)- HETNAM 2 H16 ONE FORMUL H16 C18 H22 Cl1 N1 O1 S1 RESIDUE H18 45 CONECT CA 4 CB CF S4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 S4 C3 CONECT S4 3 CA C4 OS CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT OS 1 S4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H18 45 HETNAM H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)- HETNAM 2 H18 ONE FORMUL H18 C18 H22 Cl1 N1 O2 S1 RESIDUE H1D 33 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1A HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 O1 HN1 CONECT O1 2 N1 HO1 CONECT HO 1 O CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET H1D 33 HETNAM H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM HETNAM 2 H1D OYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL H1D C8 H16 N2 O6 S1 RESIDUE H1I 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 S9 N10 CONECT S9 2 C4 C8 CONECT N10 3 C8 N11 H10 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 O18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C14 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 S25 CONECT C24 3 C19 C23 H24 CONECT S25 4 C23 O25 O26 N26 CONECT O25 1 S25 CONECT O26 1 S25 CONECT N26 3 S25 C27 H26 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 N26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET H1I 71 HETNAM H1I N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)fur HETNAM 2 H1I an-2-yl)phenylsulfonyl)-6-phenylhexanamide FORMUL H1I C31 H30 N4 O4 S2 RESIDUE H1K 34 CONECT O1 1 C4 CONECT C4 3 O1 N2 N1 CONECT N2 3 C4 C5 H3 CONECT C5 3 N2 C8 N3 CONECT C8 3 C5 N4 H6 CONECT N4 2 C8 C7 CONECT C7 3 N4 C6 H5 CONECT C6 3 C7 N3 H4 CONECT N3 2 C5 C6 CONECT N1 3 C4 C3 H2 CONECT C3 3 N1 C2 C9 CONECT C2 3 C3 C1 H1 CONECT C9 3 C3 O2 C11 CONECT O2 2 C9 C10 CONECT C10 4 O2 H9 H7 H8 CONECT C11 3 C9 C12 H10 CONECT C12 3 C11 C1 O3 CONECT C1 3 C2 C12 CL CONECT CL 1 C1 CONECT O3 2 C12 C13 CONECT C13 4 O3 H12 H11 H13 CONECT H3 1 N2 CONECT H6 1 C8 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H2 1 N1 CONECT H1 1 C2 CONECT H9 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H10 1 C11 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H13 1 C13 END HET H1K 34 HETNAM H1K 1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea FORMUL H1K C13 H13 Cl1 N4 O3 RESIDUE H1L 35 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C2A O2 H2 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 O8 CONECT O8 2 C8 C9 CONECT C9 3 O8 N9 C14 CONECT N9 2 C9 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C9 C13 CL1 CONECT CL1 1 C14 CONECT H1B 1 O1B CONECT H2 1 C2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 END HET H1L 35 HETSYN H1L HALOXYFOP INHIBITOR, R enantiomer HETNAM H1L (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ox HETNAM 2 H1L y}phenoxy)propanoic acid FORMUL H1L C15 H11 Cl1 F3 N1 O4 RESIDUE H1M 33 CONECT C9 4 O1 H9 H9A H9B CONECT O1 2 C9 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET H1M 33 HETNAM H1M methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranosi HETNAM 2 H1M de FORMUL H1M C9 H18 O6 RESIDUE H1N 69 CONECT CAJ 4 CAL NAI HAJ1 HAJ2 CONECT CAL 4 CAJ CAW HAL1 HAL2 CONECT CAW 4 CAL CAV HAW1 HAW2 CONECT CAV 4 CAW CAK HAV1 HAV2 CONECT CAK 4 CAV NAI HAK1 HAK2 CONECT NAI 3 CAJ CAK CAH CONECT CAH 4 NAI CAG HAH1 HAH2 CONECT CAG 3 CAH CAS CAF CONECT CAS 3 CAG CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAQ HAE CONECT CAQ 3 CAR CAE NAP CONECT NAP 2 CAQ CAO CONECT CAO 3 NAP CAN CBD CONECT CAN 3 CAO CAM CAD CONECT CAM 3 CAN CAC HAM CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAN CAB HAD CONECT CBD 4 CAO CBC CBJ HC1 CONECT CBC 3 CBD CBB CBH CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD OBK NBI CONECT OBK 1 CBJ CONECT NBI 3 CBJ CBH HBI CONECT CBH 3 CBC NBI CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBA HBF CONECT CBA 3 CBB CBF NAZ CONECT NAZ 3 CBA SAY HAZ CONECT SAY 4 NAZ OBE OAU CAX CONECT OBE 1 SAY CONECT OAU 1 SAY CONECT CAX 4 SAY CAT HAX1 HAX2 CONECT CAT 4 CAX HAT1 HAT2 HAT3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HBB 1 CBB CONECT HBI 1 NBI CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HAZ 1 NAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HC1 1 CBD END HET H1N 69 HETSYN H1N HESPERIDIN HETNAM H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL] HETNAM 2 H1N IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMI HETNAM 3 H1N DE FORMUL H1N C29 H32 N4 O3 S1 RESIDUE H1S 50 CONECT C1 4 C2 O3 C4 H1 CONECT C2 4 C1 O5 C6 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 H61 H62 CONECT C7 4 O3 C12 O13 H7 CONECT C8 4 C4 C10 N14 H8 CONECT O9 2 C4 HO9 CONECT C10 4 O5 C8 O15 H10 CONECT O11 2 C6 S16 CONECT C12 4 C7 C17 O18 H12 CONECT O13 2 C7 C19 CONECT N14 3 C8 S20 H14 CONECT O15 2 C10 H15 CONECT S16 4 O11 O21 O22 O23 CONECT C17 4 C12 C24 O25 H17 CONECT O18 2 C12 S26 CONECT C19 3 O13 C24 C27 CONECT S20 4 N14 O28 O29 O30 CONECT O21 1 S16 CONECT O22 1 S16 CONECT O23 1 S16 CONECT C24 3 C17 C19 H24 CONECT O25 2 C17 H25 CONECT S26 4 O18 O31 O32 O33 CONECT C27 3 C19 O34 O35 CONECT O28 1 S20 CONECT O29 1 S20 CONECT O30 1 S20 CONECT O31 1 S26 CONECT O32 1 S26 CONECT O33 1 S26 CONECT O34 1 C27 CONECT O35 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 O25 END HET H1S 50 HETNAM H1S HEPARIN DISACCHARIDE I-S FORMUL H1S C12 H15 N1 O19 S3 4- RESIDUE H20 44 CONECT CA 4 CB CF O4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H20 44 HETNAM H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ON HETNAM 2 H20 E FORMUL H20 C18 H22 Cl1 N1 O2 RESIDUE H21 46 CONECT F3 1 C17 CONECT C17 3 F3 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 N5 CONECT C20 3 N4 N2 H20 CONECT N7 3 C5 C1 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT N2 2 C20 C1 CONECT N5 2 N4 C1 CONECT C1 3 N7 N2 N5 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET H21 46 HETNAM H21 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)ph HETNAM 2 H21 enyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene HETNAM 3 H21 -2-carboxamide FORMUL H21 C20 H14 Cl1 F1 N6 O3 S1 RESIDUE H22 52 CONECT F3 1 C17 CONECT C17 3 F3 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 C31 CONECT C20 4 N4 C24 H201 H202 CONECT C24 4 C20 C34 N7 H24 CONECT C34 4 C24 C31 H341 H342 CONECT C31 4 N4 C34 H311 H312 CONECT N7 3 C24 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H24 1 C24 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET H22 52 HETNAM H22 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)- HETNAM 2 H22 yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2 HETNAM 3 H22 -carboxamide FORMUL H22 C22 H20 Cl1 F1 N4 O3 S1 RESIDUE H23 49 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR PAT PAU OAD CONECT PAT 4 CAS OAE OAF OAB CONECT OAE 2 PAT HOAE CONECT OAF 1 PAT CONECT OAB 2 PAT HOAB CONECT PAU 4 CAS OAG OAH OAC CONECT OAG 1 PAU CONECT OAH 2 PAU HOAH CONECT OAC 2 PAU HOAC CONECT OAD 2 CAS HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR xxCONECT HOAE 1 OAE xxCONECT HOAB 1 OAB xxCONECT HOAH 1 OAH xxCONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET H23 49 HETNAM H23 (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL H23 C12 H28 O7 P2 RESIDUE H24 45 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C26 CONECT C14 4 C13 C15 C18 N25 CONECT C15 4 C14 H151 H152 H153 CONECT C18 4 C14 C19 H181 H182 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 3 N21 N24 N25 CONECT N24 3 C23 H241 H242 CONECT N25 2 C14 C23 CONECT C26 3 C9 C13 H26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET H24 45 HETNAM H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5 HETNAM 2 H24 ,6-dihydropyrimidin-4(3H)-one FORMUL H24 C19 H21 N3 O2 RESIDUE H25 53 CONECT F3 1 C17 CONECT C17 3 F3 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C31 C20 CONECT C31 4 N4 C34 H311 H312 CONECT C34 4 C31 O33 C6 H34 CONECT O33 2 C34 H33 CONECT C20 4 N4 C6 H201 H202 CONECT C6 4 C34 C20 N7 H6 CONECT N7 3 C6 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H6 1 C6 CONECT H34 1 C34 CONECT H33 1 O33 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET H25 53 HETNAM H25 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-flu HETNAM 2 H25 oro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}- HETNAM 3 H25 4-hydroxy-pyrrolidin-3-yl)-amide FORMUL H25 C22 H20 Cl1 F1 N4 O4 S1 RESIDUE H26 32 CONECT OAD 1 PAT CONECT PAT 4 OAD OAE OAC CAJ CONECT OAE 2 PAT HOAE CONECT OAC 2 PAT HOAC CONECT CAJ 4 PAT CAH HAJ HAJA CONECT CAH 4 CAJ OAN HAH HAHA CONECT OAN 2 CAH CAG CONECT CAG 4 OAN CAI HAG HAGA CONECT CAI 4 CAG N9 HAI HAIA CONECT N9 3 CAI C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 xxCONECT HOAE 1 OAE xxCONECT HOAC 1 OAC CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 END HET H26 32 HETSYN H26 9-(2-phosphonoethoxyethyl)hypoxanthine HETNAM H26 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}pho HETNAM 2 H26 sphonic acid FORMUL H26 C9 H13 N4 O5 P1 RESIDUE H2A 60 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21A H22 CONECT C3 4 C2 C3' C4 H3 CONECT C3' 4 C3 O1 H3'1 H3'2 CONECT C4 4 C3 C4' N5 H4 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 N21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 1 C18 CONECT N21 3 C17 C22 H21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 4 C22 N25 H241 H242 CONECT N25 4 C24 H251 H252 H253 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C26 CONECT O2 1 C1 CONECT C26 4 C1 H261 H262 H263 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H21 1 N21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H253 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET H2A 60 HETNAM H2A (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)- HETNAM 2 H2A 7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO HETNAM 3 H2A [4.2.0]OCTANE-2-CARBOXYLATE FORMUL H2A C19 H27 N4 O9 S1 1- RESIDUE H2B 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H22 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT N8 3 C8A C7 H8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 H9O1 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H113 H112 H111 CONECT O10 2 C10 H1O1 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H9O1 1 O9 CONECT H10 1 C10 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H1O1 1 O10 END HET H2B 30 HETSYN H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN HETNAM H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDI HETNAM 2 H2B N-4-ONE FORMUL H2B C9 H13 N5 O3 RESIDUE H2K 40 CONECT N6 1 C15 CONECT C15 2 N6 C13 CONECT C13 3 C15 N4 C14 CONECT N4 2 C13 C12 CONECT C12 3 N4 C11 H13 CONECT C14 3 C13 N5 H14 CONECT N5 2 C14 C11 CONECT C11 3 C12 N5 N3 CONECT N3 3 C11 C10 H12 CONECT C10 3 N3 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C9 H11 CONECT C9 3 N2 C16 C4 CONECT C16 3 C9 C1 H15 CONECT C1 3 C16 CL C2 CONECT CL 1 C1 CONECT C4 3 C9 C3 O1 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT O1 2 C4 C5 CONECT C5 4 O1 C8 C6 H3 CONECT C8 4 C5 N1 H9 H10 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H6 H7 CONECT C6 4 C5 C7 H4 H5 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H12 1 N3 CONECT H11 1 N2 CONECT H15 1 C16 CONECT H2 1 C3 CONECT H1 1 C2 CONECT H3 1 C5 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H8 1 N1 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 END HET H2K 40 HETNAM H2K 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cya HETNAM 2 H2K nopyrazin-2-yl)urea FORMUL H2K C16 H15 Cl1 N6 O2 RESIDUE H2P 32 CONECT C1 4 C2 C7 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 C1 H71 H72 H73 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET H2P 32 HETNAM H2P HEPTULOSE-2-PHOSPHATE FORMUL H2P C7 H15 O9 P1 RESIDUE H2S 3 CONECT S 2 HS1 HS2 CONECT HS1 1 S CONECT HS2 1 S END HET H2S 3 HETSYN H2S HYDROGEN SULFIDE HETNAM H2S HYDROSULFURIC ACID FORMUL H2S H2 S1 RESIDUE H2U 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET H2U 36 HETNAM H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE FORMUL H2U C9 H15 N2 O9 P1 RESIDUE H2V 52 CONECT C 4 C1 H HA HB CONECT N 3 C5 C6 HN CONECT O 2 P C3 CONECT P 4 O O1 O2 O3 CONECT S 2 C10 C11 CONECT C1 4 C C2 C3 C4 CONECT N1 3 C8 C9 HN1 CONECT O1 2 P HO1 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 C12 HN2 H24 CONECT O2 1 P CONECT C3 4 O C1 H3 H3A CONECT O3 2 P HO3 CONECT C4 4 C1 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 N C4 O5 CONECT O5 1 C5 CONECT C6 4 N C7 H6 H6A CONECT O6 1 C8 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C11 CONECT C8 3 N1 O6 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 S C9 H10 H10A CONECT C11 3 S O7 C12 CONECT C12 4 N2 C11 H12 H26 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT HN1 1 N1 xxCONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 xxCONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H24 1 N2 CONECT H12 1 C12 CONECT H26 1 C12 END HET H2V 52 HETSYN H2V S-glycyl-4'-phosphopantetheine HETNAM H2V S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 H2V utanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate FORMUL H2V C13 H26 N3 O8 P1 S1 RESIDUE H33 21 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 N9 CL CONECT N9 2 C4 C8 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT CL 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET H33 21 HETNAM H33 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE FORMUL H33 C7 H7 Cl1 N4 O2 RESIDUE H34 56 CONECT CAN 4 CBC CAT HAN1 HAN2 CONECT CBC 4 CAN CAP CAY HBC CONECT CAP 4 CBC CBB HAP1 HAP2 CONECT CAY 3 CBC CAV CAX CONECT CAV 3 CAY NAA CBA CONECT NAA 3 CAV HAA1 HAA2 CONECT CBA 3 CAV CAF CAZ CONECT CAF 3 CBA CAE HAF CONECT CAE 3 CAF CAU HAE CONECT CAU 3 CAE CL1 CAG CONECT CL1 1 CAU CONECT CAG 3 CAU CAZ HAG CONECT CAZ 3 CBA CAG NAS CONECT NAS 2 CAZ CAX CONECT CAX 3 CAY NAS CAO CONECT CAO 4 CAX CBB HAO1 HAO2 CONECT CBB 4 CAP CAO CAD HBB CONECT CAD 3 CBB CAT HAD CONECT CAT 3 CAN CAD CAL CONECT CAL 4 CAT CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAM HAK1 HAK2 CONECT CAM 4 CAK NBD HAM1 HAM2 CONECT NBD 3 CAM CAH NAR CONECT CAH 3 NBD CAW HAH CONECT NAR 2 NBD NAQ CONECT NAQ 2 NAR CAW CONECT CAW 3 CAH NAQ CAI CONECT CAI 4 CAW OAB HAI1 HAI2 CONECT OAB 2 CAI HAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBC 1 CBC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HBB 1 CBB CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAD 1 CAD CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB 1 OAB END HET H34 56 HETNAM H34 (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO- HETNAM 2 H34 7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-T HETNAM 3 H34 RIAZOL-4-YL)METHANOL FORMUL H34 C23 H26 Cl1 N5 O1 RESIDUE H35 25 CONECT CAM 3 CAO CAK HAM CONECT CAO 3 CAM CAN HAO CONECT CAN 3 CAO OAL HAN CONECT OAL 2 CAN CAK CONECT CAK 3 CAM OAL CAP CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT N6 3 CAP C6 H6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H6 1 N6 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H8 1 C8 END HET H35 25 HETNAM H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE FORMUL H35 C10 H9 N5 O1 RESIDUE H37 68 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 HZ1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 C3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD HG2 HG2A CONECT CD 4 CG2 NE HD HDA CONECT NE 3 CD CZ2 HNE CONECT CZ2 3 NE NH2 NH1 CONECT NH2 3 CZ2 HNH2 HNHA CONECT NH1 2 CZ2 HNH1 CONECT C3 4 C2 CL1 H3 H3A CONECT CL1 1 C3 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT HNH1 1 NH1 CONECT H3 1 C3 CONECT H3A 1 C3 END HET H37 68 HETSYN H37 FFRCK HETNAM H37 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo HETNAM 2 H37 hexan-3-yl]-L-phenylalaninamide FORMUL H37 C25 H33 Cl1 N6 O3 RESIDUE H3K 43 CONECT N6 1 C17 CONECT C17 2 N6 C15 CONECT C15 3 C17 N4 C16 CONECT N4 2 C15 C14 CONECT C14 3 N4 C13 H16 CONECT C16 3 C15 N5 H17 CONECT N5 2 C16 C13 CONECT C13 3 C14 N5 N3 CONECT N3 3 C13 C12 H15 CONECT C12 3 N3 O2 N2 CONECT O2 1 C12 CONECT N2 3 C12 C11 H14 CONECT C11 3 N2 C10 C6 CONECT C10 3 C11 C9 H13 CONECT C9 3 C10 BR C8 CONECT BR 1 C9 CONECT C8 3 C9 C7 H12 CONECT C7 3 C8 C6 H11 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C4 C5 CONECT C4 4 N1 C3 H7 H8 CONECT C3 4 C4 C2 H6 H5 CONECT C2 4 C3 C1 H4 H3 CONECT C5 4 N1 C1 H10 H9 CONECT C1 4 C2 C5 O1 H1 CONECT O1 2 C1 H2 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H15 1 N3 CONECT H14 1 N2 CONECT H13 1 C10 CONECT H12 1 C8 CONECT H11 1 C7 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H6 1 C3 CONECT H5 1 C3 CONECT H4 1 C2 CONECT H3 1 C2 CONECT H10 1 C5 CONECT H9 1 C5 CONECT H1 1 C1 CONECT H2 1 O1 END HET H3K 43 HETNAM H3K 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5 HETNAM 2 H3K -cyanopyrazin-2-yl)urea FORMUL H3K C17 H17 Br1 N6 O2 RESIDUE H3M 14 CONECT O1 1 C1 CONECT C1 3 O1 C4 O2 CONECT C4 3 C1 C5 C3 CONECT C5 4 C4 H2 H3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 4 C3 O2 O3 H7 CONECT O2 2 C1 C2 CONECT O3 2 C2 H8 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H7 1 C2 CONECT H8 1 O3 END HET H3M 14 HETNAM H3M (5R)-5-hydroxy-3-methylfuran-2(5H)-one FORMUL H3M C5 H6 O3 RESIDUE H3P 27 CONECT OAA 2 CAP HOAA CONECT CAP 3 OAA CAL CAT CONECT CAL 3 CAP CLAC CAI CONECT CLAC 1 CAL CONECT CAI 3 CAL CAN HAI CONECT CAN 3 CAI CLAE CAR CONECT CLAE 1 CAN CONECT CAR 3 CAN CLAG CAT CONECT CLAG 1 CAR CONECT CAT 3 CAP CAR CAK CONECT CAK 4 CAT CAU HAK HAKA CONECT CAU 3 CAK CAS CAQ CONECT CAS 3 CAU CLAH CAO CONECT CLAH 1 CAS CONECT CAO 3 CAS CLAF CAJ CONECT CLAF 1 CAO CONECT CAJ 3 CAO CAM HAJ CONECT CAM 3 CAJ CLAD CAQ CONECT CLAD 1 CAM CONECT CAQ 3 CAU CAM OAB CONECT OAB 2 CAQ HOAB CONECT HOAA 1 OAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HOAB 1 OAB END HET H3P 27 HETNAM H3P 2,2'-methanediylbis(3,4,6-trichlorophenol) FORMUL H3P C13 H6 Cl6 O2 RESIDUE H3R 22 CONECT C1 3 C2 C3 N3 CONECT C2 4 C1 H21C H22C H23C CONECT C3 3 C1 C12 H3 CONECT C7 3 C9 C4 H7 CONECT C8 3 C10 C4 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 3 C3 N13 C4 CONECT N13 3 C12 N3 H13 CONECT C4 3 C7 C8 C12 CONECT N3 2 C1 N13 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 END HET H3R 22 HETNAM H3R 5-METHYL-3-PHENYL-1H-PYRAZOLE FORMUL H3R C10 H10 N2 RESIDUE H3S 47 CONECT C1 4 C2 O3 C4 H1 CONECT C2 4 C1 O5 C6 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 H61 H62 CONECT C7 4 O3 C12 O13 H7 CONECT C8 4 C4 C10 N14 H8 CONECT O9 2 C4 HO9 CONECT C10 4 O5 C8 O15 H10 CONECT O11 2 C6 H11 CONECT C12 4 C7 C17 O18 H12 CONECT O13 2 C7 C19 CONECT N14 3 C8 S20 H14 CONECT O15 2 C10 H15 CONECT C17 4 C12 C24 O25 H17 CONECT O18 2 C12 S26 CONECT C19 3 O13 C24 C27 CONECT S20 4 N14 O28 O29 O30 CONECT C24 3 C17 C19 H24 CONECT O25 2 C17 H25 CONECT S26 4 O18 O31 O32 O33 CONECT C27 3 C19 O34 O35 CONECT O28 1 S20 CONECT O29 1 S20 CONECT O30 1 S20 CONECT O31 1 S26 CONECT O32 1 S26 CONECT O33 1 S26 CONECT O34 1 C27 CONECT O35 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 O25 END HET H3S 47 HETNAM H3S HEPARIN DISACCHARIDE III-S FORMUL H3S C12 H16 N1 O16 S2 3- RESIDUE H4B 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 HN5 CONECT N8 3 C8A C7 HN8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 2 C10 HO0 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO0 1 O10 END HET H4B 32 HETNAM H4B 5,6,7,8-TETRAHYDROBIOPTERIN FORMUL H4B C9 H15 N5 O3 RESIDUE H4C 39 CONECT C 4 C1 H HA HB CONECT N 3 C5 C6 C8 CONECT S 2 C2 C5 CONECT CL 1 C16 CONECT C1 4 C C2 H1 H1A CONECT N1 3 N2 C6 HN1 CONECT C2 3 S C1 C3 CONECT N2 2 N1 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 C9 C10 CONECT C4 3 C3 C5 C10 CONECT C5 3 N S C4 CONECT C6 3 N N1 C7 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 N N2 C9 CONECT C9 4 N3 C8 H9 H9A CONECT C10 3 N3 C4 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 CL C11 C15 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET H4C 39 HETSYN H4C 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-t HETSYN 2 H4C etraazatricyclo trideca-2(6),4,7,10,12-pentaene HETNAM H4C 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3 HETNAM 2 H4C ,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium FORMUL H4C C17 H16 Cl1 N4 S1 1+ RESIDUE H4K 32 CONECT N4 1 C6 CONECT C6 2 N4 C4 CONECT C4 3 C6 N2 C5 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H2 CONECT C5 3 C4 N3 H3 CONECT N3 2 C5 C2 CONECT C2 3 C3 N3 N1 CONECT N1 3 C2 C1 H1 CONECT C1 3 N1 O N5 CONECT O 1 C1 CONECT N5 3 C1 C7 H4 CONECT C7 3 N5 N6 C8 CONECT N6 2 C7 C15 CONECT C15 3 N6 C14 H10 CONECT C14 3 C15 C9 C13 CONECT C9 3 C14 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H7 CONECT C10 3 C9 C11 H6 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H1 1 N1 CONECT H4 1 N5 CONECT H10 1 C15 CONECT H5 1 C8 CONECT H9 1 C13 CONECT H8 1 C12 CONECT H7 1 C11 CONECT H6 1 C10 END HET H4K 32 HETNAM H4K 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea FORMUL H4K C15 H10 N6 O1 RESIDUE H4M 99 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OH4 C4A CONECT OH4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C10 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 C7M N8 H7 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C9M N10 H9 CONECT C9M 4 C9 H9M1 H9M2 H9M3 CONECT C10 4 N5 N10 H101 H102 CONECT N10 3 C9 C10 C14 CONECT C11 3 C12 C16 CX1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CX1 4 C11 CX2 HX11 HX12 CONECT CX2 4 CX1 CX3 OX2 HX2 CONECT CX3 4 CX2 CX4 OX3 HX3 CONECT CX4 4 CX3 CX5 OX4 HX4 CONECT CX5 4 CX4 OX5 HX51 HX52 CONECT OX2 2 CX2 HOX2 CONECT OX3 2 CX3 HOX3 CONECT OX4 2 CX4 HOX4 CONECT OX5 2 CX5 C1J CONECT O5J 2 C5J PA CONECT C5J 4 O5J C4J H5J1 H5J2 CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HOJ3 CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HOJ2 CONECT C1J 4 OX5 O4J C2J H1J CONECT PA 4 O5J O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA CP1 CONECT CP1 4 O3A CP2 CP3 HP1 CONECT CP2 3 CP1 OP1 OP2 CONECT OP1 1 CP2 CONECT OP2 2 CP2 HP2 CONECT CP3 4 CP1 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 3 CP4 OP5 OPX CONECT OP5 1 CP5 CONECT OPX 2 CP5 HPX CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HX2 1 CX2 CONECT HX3 1 CX3 CONECT HX4 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HOX2 1 OX2 CONECT HOX3 1 OX3 CONECT HOX4 1 OX4 CONECT H5J1 1 C5J CONECT H5J2 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HOJ3 1 O3J CONECT H2J 1 C2J CONECT HOJ2 1 O2J CONECT H1J 1 C1J xxCONECT H2A 1 O2A CONECT HP1 1 CP1 CONECT HP2 1 OP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HPX 1 OPX END HET H4M 99 HETNAM H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN FORMUL H4M C31 H45 N6 O16 P1 RESIDUE H4P 40 CONECT OA4 2 CA4 HA4 CONECT CA4 4 OA4 CA5 CA3 H1 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP1 OP2 OP3 CONECT OP1 1 PA CONECT OP2 2 PA HP2 CONECT OP3 2 PA HP3 CONECT CA3 4 CA4 OA3 CA2 HA3 CONECT OA3 2 CA3 H2 CONECT CA2 4 CA3 OA2 CA1 HA2 CONECT OA2 2 CA2 H3 CONECT CA1 4 CA2 OA1 C3 HA1 CONECT OA1 2 CA1 H4 CONECT C3 4 CA1 N H31 H32 CONECT N 3 C3 C4 HN CONECT C4 4 N P H41 H42 CONECT P 4 C4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HA4 1 OA4 CONECT H1 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT HA3 1 CA3 CONECT H2 1 OA3 CONECT HA2 1 CA2 CONECT H3 1 OA2 CONECT HA1 1 CA1 CONECT H4 1 OA1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET H4P 40 HETNAM H4P 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THRE HETNAM 2 H4P O-HEXITOL FORMUL H4P C7 H19 N1 O11 P2 RESIDUE H4S 159 CONECT NAA 3 CAB CAE HNAA CONECT CAB 4 NAA CAC HAB HABA CONECT CAC 4 CAB CAD NAN HAC CONECT CAD 4 CAC CAP OAR HAD CONECT CAE 4 NAA CAF CAJ HAE CONECT CAF 4 CAE CAG OAK HAF CONECT CAG 4 CAF CAH OAL HAG CONECT CAH 4 CAG CAI OCG HAH CONECT CAI 4 CAH CAJ OAM HAI CONECT CAJ 4 CAE CAI HAJ HAJA CONECT OAK 2 CAF HOAK CONECT OAL 2 CAG HOAL CONECT OAM 2 CAI HOAM CONECT NAN 3 CAC CAO HNAN CONECT CAO 3 NAN OAQ CBH CONECT CAP 4 CAD OAS CAT HAP CONECT OAQ 1 CAO CONECT OAR 2 CAD HOAR CONECT OAS 2 CAP HOAS CONECT CAT 4 CAP CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF HBG HBGA HBGB CONECT CBH 4 CAO CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB HCBA CONECT CCC 4 CCB CCD HCC HCCA CONECT CCD 4 CCC CCE HCD HCDA CONECT CCE 4 CCD CCF HCE HCEA CONECT CCF 4 CCE HCF HCFA HCFB CONECT OCG 2 CAH HOCG CONECT HNAA 1 NAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HNAN 1 NAN CONECT HAP 1 CAP CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBGB 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCFB 1 CCF CONECT HOCG 1 OCG END HET H4S 159 HETNAM H4S N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4, HETNAM 2 H4S 5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosan HETNAM 3 H4S amide FORMUL H4S C50 H100 N2 O7 RESIDUE H4W 57 CONECT F23 1 C23 CONECT C23 3 F23 C22 C24 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C26 C14 CONECT C26 3 C21 C25 H2 CONECT C25 3 C26 C24 H3 CONECT C24 3 C23 C25 H4 CONECT C14 4 C21 C13 H5 H6 CONECT C13 4 C14 C12 H7 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C11 O09 H13 H14 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H15 CONECT C2' 4 C3' N1' H16 H17 CONECT N1' 3 C2' C5' H18 CONECT C5' 4 N1' C4' H20 H21 CONECT C4' 4 C3' C5' C08 H22 CONECT C08 4 C4' C06 H23 H24 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H25 H26 CONECT C03 3 C02 C04 H27 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H28 H29 H30 CONECT C05 3 C06 C04 H31 CONECT H1 1 C22 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C24 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C3' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 N1' CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C08 CONECT H24 1 C08 CONECT H25 1 N02 CONECT H26 1 N02 CONECT H27 1 C03 CONECT H28 1 C07 CONECT H29 1 C07 CONECT H30 1 C07 CONECT H31 1 C05 END HET H4W 57 HETNAM H4W 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin HETNAM 2 H4W -3-yl]methyl}-4-methylpyridin-2-amine FORMUL H4W C22 H30 F1 N3 O1 RESIDUE H4Z 100 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 O3 C30 H4 CONECT O3 2 C4 P1 CONECT P1 4 O3 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 C5 CONECT C5 4 O6 C6 H51 H52 CONECT C6 4 C5 O7 C29 H6 CONECT O7 2 C6 C7 CONECT C7 4 O7 O8 C28 H7 CONECT O8 2 C7 C8 CONECT C8 4 O8 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H1 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N1 C26 CONECT N1 3 C16 C17 HN1 CONECT C17 4 N1 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 N2 C24 H19 CONECT N2 3 C19 C20 C31 CONECT C20 3 N2 C21 C23 CONECT C21 3 C20 N3 N6 CONECT N3 2 C21 C22 CONECT C22 3 N3 N4 N5 CONECT N4 3 C22 HN41 HN42 CONECT N5 3 C22 C23 HN5 CONECT C23 3 C20 N5 O12 CONECT O12 1 C23 CONECT N6 3 C21 C24 HN6 CONECT C24 4 C19 N6 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C16 C27 H26 CONECT C27 3 C13 C26 H27 CONECT C28 4 C7 O13 C29 H28 CONECT O13 2 C28 H13 CONECT C29 4 C6 C28 O14 H29 CONECT O14 2 C29 H3 CONECT C30 3 C4 O15 O16 CONECT O15 1 C30 CONECT O16 2 C30 H16 CONECT C31 3 N2 O17 H31 CONECT O17 1 C31 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 xxCONECT HO5 1 O5 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H1 1 O10 CONECT H11 1 C11 CONECT H2 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H13 1 O13 CONECT H29 1 C29 CONECT H3 1 O14 CONECT H16 1 O16 CONECT H31 1 C31 END HET H4Z 100 HETNAM H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-H HETNAM 2 H4Z EXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{ HETNAM 3 H4Z 5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFUR HETNAM 4 H4Z ANOSYL}PENTITOL FORMUL H4Z C31 H45 N6 O17 P1 RESIDUE H50 32 CONECT CAL 4 CAM CAU H1 H2 CONECT CAM 4 CAL CAU H3 H4 CONECT CAU 4 CAL CAM CAN CAS CONECT CAN 3 CAU OAB OAA CONECT OAB 1 CAN CONECT OAA 2 CAN H5 CONECT CAS 3 CAU CAJ CAH CONECT CAJ 3 CAS CAO H6 CONECT CAO 3 CAJ FAC CAT CONECT FAC 1 CAO CONECT CAH 3 CAS CAI H7 CONECT CAI 3 CAH CAT H8 CONECT CAT 3 CAO CAI CAR CONECT CAR 3 CAT CAK CAG CONECT CAK 3 CAR CAQ H9 CONECT CAQ 3 CAK CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CL2 CAF CONECT CL2 1 CAP CONECT CAF 3 CAP CAG H10 CONECT CAG 3 CAR CAF H11 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 OAA CONECT H6 1 CAJ CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAF CONECT H11 1 CAG END HET H50 32 HETNAM H50 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecar HETNAM 2 H50 boxylic acid FORMUL H50 C16 H11 Cl2 F1 O2 RESIDUE H52 43 CONECT O1 1 S5 CONECT S5 4 O1 O2 N21 C5 CONECT O2 1 S5 CONECT N21 3 S5 C22 C27 CONECT C22 4 N21 C2M C23 H22 CONECT C2M 4 C22 H2M1 H2M2 H2M3 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N21 C26 H271 H272 CONECT C5 3 S5 C10 C6 CONECT C10 3 C5 C4 C9 CONECT C4 3 C10 CM C3 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C9 3 C10 C8 C1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C1 3 C9 N2 H1 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 H3 CONECT H22 1 C22 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 END HET H52 43 HETNAM H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMO HETNAM 2 H52 PIPERAZINE FORMUL H52 C16 H21 N3 O2 S1 RESIDUE H53 35 CONECT O5 2 C5 C1 CONECT C5 4 O5 C4 C6 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 O5 C2 C7 H1 CONECT C7 3 C1 C12 C8 CONECT C12 3 C7 O12 C11 CONECT O12 2 C12 HO12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 O9 C8 CONECT O9 2 C9 HO9 CONECT C8 3 C7 C9 H8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO9 1 O9 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET H53 35 HETNAM H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TR HETNAM 2 H53 IOL FORMUL H53 C12 H16 O7 RESIDUE H57 47 CONECT OAP 2 CAC H1 CONECT CAC 4 OAP CAB CAD H2 CONECT CAB 4 CAC CAO NAA H3 CONECT CAO 4 CAB H4 H5 H6 CONECT NAA 3 CAB CAE H7 CONECT CAE 4 NAA CAD CAF H9 CONECT CAD 4 CAC CAE OAQ H10 CONECT OAQ 2 CAD H11 CONECT CAF 3 CAE CAG H12 CONECT CAG 3 CAF NAH H13 CONECT NAH 3 CAG CAN H14 CONECT CAN 4 NAH CAJ H15 H16 CONECT CAJ 3 CAN CAK CAI CONECT CAK 3 CAJ CAL H17 CONECT CAL 3 CAK CAM H18 CONECT CAM 4 CAL CAI FE H19 CONECT CAI 3 CAJ CAM H20 CONECT CBJ 3 CBI CBK H21 CONECT CBI 3 CBJ CBM H22 CONECT CBM 3 CBI CBL H23 CONECT CBL 4 CBM CBK FE H24 CONECT CBK 3 CBJ CBL H25 CONECT FE 2 CAM CBL CONECT H1 1 OAP CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 NAA CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 OAQ CONECT H12 1 CAF CONECT H13 1 CAG CONECT H14 1 NAH CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAI CONECT H21 1 CBJ CONECT H22 1 CBI CONECT H23 1 CBM CONECT H24 1 CBL CONECT H25 1 CBK END HET H57 47 HETSYN H57 (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methy HETSYN 2 H57 lpyrrolidine-3,4-diol HETNAM H57 (3alpha)-[({(E)-2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyl HETNAM 2 H57 pyrrolidin-2-yl]ethenyl}amino)methyl]ferrocene FORMUL H57 C18 H24 Fe1 N2 O2 RESIDUE H58 53 CONECT OAP 2 CAC H1 CONECT CAC 4 OAP CAB CAD H2 CONECT CAB 4 CAC CAO NAA H3 CONECT CAO 4 CAB H4 H5 H6 CONECT NAA 3 CAB CAE H7 CONECT CAE 4 NAA CAD CAF H9 CONECT CAD 4 CAC CAE OAQ H10 CONECT OAQ 2 CAD H11 CONECT CAF 4 CAE CAG H12 H13 CONECT CAG 4 CAF NAH H14 H15 CONECT NAH 3 CAG CAP H16 CONECT CAN 3 CAQ CAJ H18 CONECT CAQ 3 CAN CAP H19 CONECT CAP 4 NAH CAQ H20 H21 CONECT CAJ 3 CAN CAK CAI CONECT CAK 3 CAJ CAL H22 CONECT CAL 4 CAK CAM FE H23 CONECT CAM 3 CAL CAI H24 CONECT CAI 3 CAJ CAM H25 CONECT CBJ 3 CBI CBK H26 CONECT CBI 3 CBJ CBM H27 CONECT CBM 3 CBI CBL H28 CONECT CBL 3 CBM CBK H29 CONECT CBK 4 CBJ CBL FE H30 CONECT FE 2 CAL CBK CONECT H1 1 OAP CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 NAA CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 OAQ CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 NAH CONECT H18 1 CAN CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAK CONECT H23 1 CAL CONECT H24 1 CAM CONECT H25 1 CAI CONECT H26 1 CBJ CONECT H27 1 CBI CONECT H28 1 CBM CONECT H29 1 CBL CONECT H30 1 CBK END HET H58 53 HETSYN H58 (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methy HETSYN 2 H58 lpyrrolidine-3,4-diol HETNAM H58 (3alpha)-[(1E)-3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-met HETNAM 2 H58 hylpyrrolidin-2-yl]ethyl}amino)prop-1-en-1-yl]ferrocene FORMUL H58 C20 H28 Fe1 N2 O2 RESIDUE H59 68 CONECT C1 3 C2 C6 C31 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 F32 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C11 C18 CONECT C8 3 C7 C9 O29 CONECT C9 4 C8 N10 C34 H9 CONECT N10 3 C9 C11 C31 CONECT C11 3 C7 N10 O30 CONECT C12 3 C13 C17 S20 CONECT C13 3 C12 C14 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N24 CONECT C17 3 C12 C16 H17 CONECT C18 3 C7 N19 C21 CONECT N19 3 C13 C18 HN19 CONECT S20 4 C12 C21 O22 O23 CONECT C21 3 C18 S20 H21 CONECT O22 1 S20 CONECT O23 1 S20 CONECT N24 3 C16 S25 HN24 CONECT S25 4 N24 C26 O27 O28 CONECT C26 4 S25 H26 H26A H26B CONECT O27 1 S25 CONECT O28 1 S25 CONECT O29 2 C8 HO29 CONECT O30 1 C11 CONECT C31 4 C1 N10 H31 H31A CONECT F32 1 C4 CONECT C33 4 C3 H33 H33A H33B CONECT C34 4 C9 C35 C37 C38 CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C34 H37 H37A H37B CONECT C38 4 C34 H38 H38A H38B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET H59 68 HETNAM H59 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylb HETNAM 2 H59 enzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1- HETNAM 3 H59 dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide FORMUL H59 C26 H30 F1 N3 O6 S2 RESIDUE H5K 36 CONECT N5 1 C13 CONECT C13 2 N5 C11 CONECT C11 3 C13 N3 C12 CONECT N3 2 C11 C10 CONECT C10 3 N3 C9 H7 CONECT C12 3 C11 N4 H8 CONECT N4 2 C12 C9 CONECT C9 3 C10 N4 N2 CONECT N2 3 C9 C8 H6 CONECT C8 3 N2 O3 N1 CONECT O3 1 C8 CONECT N1 3 C8 C7 H5 CONECT C7 3 N1 C6 C14 CONECT C6 3 C7 C5 H4 CONECT C14 3 C7 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C5 C17 CONECT C5 3 C6 C16 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H2 CONECT C17 3 C16 C2 H11 CONECT C2 3 C3 C17 C1 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H1 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H6 1 N2 CONECT H5 1 N1 CONECT H4 1 C6 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H3 1 C4 CONECT H2 1 C3 CONECT H11 1 C17 CONECT H1 1 O1 END HET H5K 36 HETNAM H5K 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2- HETNAM 2 H5K carboxylic acid FORMUL H5K C17 H11 N5 O3 RESIDUE H5M 21 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG OB HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG CD1 HD CONECT OB 2 CB HOB CONECT CD1 4 CD HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HOB 1 OB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET H5M 21 HETNAM H5M TRANS-3-HYDROXY-5-METHYLPROLINE FORMUL H5M C6 H11 N1 O3 RESIDUE H5P 30 CONECT C2 3 O2 N3 C1' CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 C1' HN5 CONECT C1' 4 C2 N5 C2' O4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET H5P 30 HETNAM H5P HYDANTOCIDIN-5'-PHOSPHATE FORMUL H5P C7 H11 N2 O9 P1 RESIDUE H5S 69 CONECT C1 4 C5 N2 C24 H1 CONECT C3 3 C4 N2 O14 CONECT C4 3 C3 C5 C15 CONECT C5 3 C1 C4 O13 CONECT C6 4 C7 N2 H6 H6A CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C29 CONECT C10 3 C9 C11 F28 CONECT O13 2 C5 HO13 CONECT N2 3 C1 C3 C6 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O14 1 C3 CONECT C15 3 C4 N17 C19 CONECT S16 4 N17 C18 O22 O23 CONECT N17 2 C15 S16 CONECT C18 3 S16 C19 C30 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C31 H21 CONECT O22 1 S16 CONECT O23 1 S16 CONECT C24 4 C1 C25 C26 C27 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT F28 1 C10 CONECT C29 4 C9 H29 H29A H29B CONECT C30 3 C18 C31 C35 CONECT C31 3 C21 C30 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 S36 CONECT C35 4 C30 N34 H35 H35A CONECT S36 4 N34 O37 O38 C39 CONECT O37 1 S36 CONECT O38 1 S36 CONECT C39 4 S36 H39 H39A H39B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT HO13 1 O13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET H5S 69 HETNAM H5S (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy HETNAM 2 H5S -3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydrois HETNAM 3 H5S othiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol HETNAM 4 H5S -2-one FORMUL H5S C27 H30 F1 N3 O6 S2 RESIDUE H5U 62 CONECT C1 3 C2 C5 C19 CONECT C2 3 C1 C3 O7 CONECT C3 4 C2 N4 C10 H3 CONECT N4 3 C3 C5 C8 CONECT C5 3 C1 N4 O6 CONECT O6 1 C5 CONECT O7 2 C2 HO7 CONECT C8 4 N4 C9 H8 H8A CONECT C9 3 C8 C25 C29 CONECT C10 4 C3 C22 C23 C24 CONECT C11 3 C12 C15 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C31 CONECT C15 3 C11 C16 C19 CONECT C16 3 C14 C15 S17 CONECT S17 4 C16 N18 O20 O21 CONECT N18 2 S17 C19 CONECT C19 3 C1 C15 N18 CONECT O20 1 S17 CONECT O21 1 S17 CONECT C22 4 C10 H22 H22A H22B CONECT C23 4 C10 H23 H23A H23B CONECT C24 4 C10 H24 H24A H24B CONECT C25 3 C9 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 F30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C9 C28 H29 CONECT F30 1 C27 CONECT C31 4 C14 N32 H31 H31A CONECT N32 3 C31 S33 HN32 CONECT S33 4 N32 C34 O35 O36 CONECT C34 4 S33 H34 H34A H34B CONECT O35 1 S33 CONECT O36 1 S33 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET H5U 62 HETNAM H5U N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2 HETNAM 2 H5U -oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis HETNAM 3 H5U othiazol-7-yl}methyl)methanesulfonamide FORMUL H5U C24 H26 F1 N3 O6 S2 RESIDUE H5W 52 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C21 H3 CONECT C22 3 C23 C21 H4 CONECT C21 3 C26 C22 C13 CONECT C13 3 C21 C12 H5 CONECT C12 3 C13 C11 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 O09 H9 H10 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H11 CONECT C2' 4 C3' N1' H12 H13 CONECT N1' 3 C2' C5' H14 CONECT C5' 4 N1' C4' H16 H17 CONECT C4' 4 C3' C5' C08 H18 CONECT C08 4 C4' C06 H19 H20 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H21 H22 CONECT C03 3 C02 C04 H23 CONECT C05 3 C06 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H25 H26 H27 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C22 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 N1' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 N02 CONECT H22 1 N02 CONECT H23 1 C03 CONECT H24 1 C05 CONECT H25 1 C07 CONECT H26 1 C07 CONECT H27 1 C07 END HET H5W 52 HETNAM H5W 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]ox HETNAM 2 H5W y}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL H5W C21 H26 F1 N3 O1 RESIDUE H64 49 CONECT C97 4 C95 H971 H972 H973 CONECT C95 4 C97 C96 N94 H95 CONECT C96 4 C95 H961 H962 H963 CONECT N94 3 C95 C93 H94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S CONECT S 2 C8 C1' CONECT C1' 3 S C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' H'21 H'22 CONECT O1' 2 C'2 C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' BR CONECT BR 1 C2' CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H95 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6' 1 C6' CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H3' 1 C3' END HET H64 49 HETNAM H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPY HETNAM 2 H64 LAMINO-PROPYL)-ADENINE FORMUL H64 C18 H21 Br1 N6 O2 S1 RESIDUE H6K 34 CONECT N4 1 C6 CONECT C6 2 N4 C4 CONECT C4 3 C6 N2 C5 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H3 CONECT C5 3 C4 N3 H4 CONECT N3 2 C5 C2 CONECT C2 3 C3 N3 N1 CONECT N1 3 C2 C1 H2 CONECT C1 3 N1 O N5 CONECT O 1 C1 CONECT N5 3 C1 C7 H5 CONECT C7 3 N5 N7 C8 CONECT N7 2 C7 N6 CONECT N6 3 N7 C9 H1 CONECT C9 3 N6 C8 C10 CONECT C8 3 C7 C9 H6 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H11 CONECT C14 3 C15 C13 H10 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H8 CONECT C11 3 C10 C12 H7 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H2 1 N1 CONECT H5 1 N5 CONECT H1 1 N6 CONECT H6 1 C8 CONECT H11 1 C15 CONECT H10 1 C14 CONECT H9 1 C13 CONECT H8 1 C12 CONECT H7 1 C11 END HET H6K 34 HETNAM H6K 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)ure HETNAM 2 H6K a FORMUL H6K C15 H11 N7 O1 RESIDUE H6P 27 CONECT P13 4 O14 O15 O16 O29 CONECT O14 1 P13 CONECT O15 2 P13 HO15 CONECT O16 2 P13 P17 CONECT P17 4 O16 O18 O19 O20 CONECT O18 2 P17 HO18 CONECT O19 1 P17 CONECT O20 2 P17 HO20 CONECT C21 4 C30 H21 H21A H21B CONECT C27 3 C28 C30 H27 CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 P13 C28 CONECT C30 3 C21 C27 C31 CONECT C31 4 C30 O33 H31 H31A CONECT O33 2 C31 HO33 xxCONECT HO15 1 O15 xxCONECT HO18 1 O18 xxCONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO33 1 O33 END HET H6P 27 HETNAM H6P (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphos HETNAM 2 H6P phate FORMUL H6P C5 H12 O8 P2 RESIDUE H70 21 CONECT CH 3 CR C3 CL2 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG C9 N11 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 C3 CL1 CONECT CR 3 CH CG O CONECT O 2 CR H CONECT C3 3 CH CE2 H3 CONECT C7 3 C8 N11 BR3 CONECT C8 3 C7 C9 BR2 CONECT C9 3 CD1 C8 BR1 CONECT N11 3 CD1 C7 H11 CONECT BR1 1 C9 CONECT BR2 1 C8 CONECT CL1 1 CE2 CONECT BR3 1 C7 CONECT CL2 1 CH CONECT H3 1 C3 CONECT HD2 1 CD2 CONECT H11 1 N11 CONECT H 1 O END HET H70 21 HETSYN H70 TRIBROMODICHLOROPSEUDILIN HETNAM H70 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL FORMUL H70 C10 H4 Br3 Cl2 N1 O1 RESIDUE H71 49 CONECT C96 4 C95 H961 H962 H963 CONECT C95 4 C96 C97 N94 H95 CONECT C97 4 C95 H971 H972 H973 CONECT N94 3 C95 C93 HN94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S CONECT S 2 C8 C1' CONECT C1' 3 S C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' H'21 H'22 CONECT O1' 2 C'2 C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' I CONECT I 1 C2' CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT HN94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6' 1 C6' CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H3' 1 C3' END HET H71 49 HETNAM H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAM HETNAM 2 H71 INO)PROPYL]-9H-PURIN-6-AMINE FORMUL H71 C18 H21 I1 N6 O2 S1 RESIDUE H7J 55 CONECT O25 1 C18 CONECT C18 3 O25 C19 N17 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N17 3 C18 C14 HN17 CONECT C14 4 N17 C16 C15 C12 CONECT C16 4 C14 H161 H162 H163 CONECT C15 4 C14 C27 C26 H15 CONECT C27 4 C15 H271 H272 H273 CONECT C26 4 C15 H261 H262 H263 CONECT C12 3 C14 N11 C13 CONECT N11 2 C12 N10 CONECT N10 2 N11 N CONECT C13 3 C12 N H13 CONECT N 3 N10 C13 C4 CONECT C4 4 N C2 C5 H4 CONECT C2 3 C4 C O CONECT C 4 C2 H1 H2 H3 CONECT O 1 C2 CONECT C5 4 C4 C7 H51 H52 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 H91 H92 H93 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H15 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET H7J 55 HETNAM H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3- HETNAM 2 H7J TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE FORMUL H7J C21 H28 N4 O2 RESIDUE H7K 55 CONECT O3 1 C21 CONECT C21 3 O3 O4 C18 CONECT O4 2 C21 C22 CONECT C22 4 O4 H23 H24 H25 CONECT C18 3 C21 O2 C19 CONECT O2 2 C18 C17 CONECT C19 3 C18 C20 H20 CONECT C20 3 C19 C17 H21 CONECT C17 3 O2 C20 C16 CONECT C16 3 C17 N3 C14 CONECT N3 3 C16 N2 H3 CONECT N2 2 N3 C15 CONECT C15 3 N2 C11 C14 CONECT C11 3 C15 C10 C12 CONECT C10 3 C11 C9 H17 CONECT C9 3 C10 C8 H16 CONECT C14 3 C16 C15 C13 CONECT C13 4 C14 C12 H18 H19 CONECT C12 3 C11 C13 C23 CONECT C23 3 C12 C8 H22 CONECT C8 3 C9 C23 C7 CONECT C7 4 C8 N1 H15 H14 CONECT N1 3 C7 C4 H13 CONECT C4 4 N1 C3 C5 H2 CONECT C3 4 C4 C2 H8 H7 CONECT C2 4 C3 C1 H6 H5 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 C1 H12 H11 CONECT C1 4 C2 C6 O1 H1 CONECT O1 2 C1 H4 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H3 1 N3 CONECT H17 1 C10 CONECT H16 1 C9 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H22 1 C23 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H13 1 N1 CONECT H2 1 C4 CONECT H8 1 C3 CONECT H7 1 C3 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H12 1 C6 CONECT H11 1 C6 CONECT H1 1 C1 CONECT H4 1 O1 END HET H7K 55 HETNAM H7K methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2, HETNAM 2 H7K 4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate FORMUL H7K C23 H25 N3 O4 RESIDUE H86 69 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW OAZ HAX1 HAX2 CONECT OAZ 2 CAX CBC CONECT CBC 3 OAZ CAM CAN CONECT CAM 3 CBC CBE HAM CONECT CAN 3 CBC NBG HAN CONECT NBG 3 CAN CAY CAO CONECT CAY 4 NBG CBF HAY1 HAY2 CONECT CBF 4 CAY PBI PBH HBF CONECT PBI 4 CBF OAF OAG OAC CONECT OAF 1 PBI CONECT OAG 2 PBI HOAG CONECT OAC 2 PBI HOAC CONECT PBH 4 CBF OAD OAE OAB CONECT OAD 2 PBH HOAD CONECT OAE 2 PBH HOAE CONECT OAB 1 PBH CONECT CAO 3 NBG CBE HAO CONECT CBE 3 CAM CAO CBD CONECT CBD 3 CBE CAK CAL CONECT CAK 3 CBD CBA HAK CONECT CBA 3 CAK FAH CAJ CONECT FAH 1 CBA CONECT CAJ 3 CBA CBB HAJ CONECT CBB 3 CAJ FAI CAL CONECT FAI 1 CBB CONECT CAL 3 CBD CBB HAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBF 1 CBF xxCONECT HOAG 1 OAG xxCONECT HOAC 1 OAC xxCONECT HOAD 1 OAD xxCONECT HOAE 1 OAE CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL END HET H86 69 HETNAM H86 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoe HETNAM 2 H86 thyl)pyridinium FORMUL H86 C23 H34 F2 N1 O7 P2 1+ RESIDUE H89 53 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 N12 CONECT C9 3 N8 C10 N13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 N12 H11 CONECT N12 2 N8 C11 CONECT N13 2 C9 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 C18 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O27 2 C24 C34 CONECT C28 3 C29 C33 C34 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 O27 C28 H34 H34A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET H89 53 HETNAM H89 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyraz HETNAM 2 H89 olo[3,4-b]pyridine-4-carboxylic acid FORMUL H89 C26 H20 N4 O3 RESIDUE H8H 70 CONECT C1 4 N2 H11 H12 H13A CONECT N2 3 C1 C3 C38 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C37 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C36 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C19 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 3 C11 C20 C35 CONECT C20 3 C19 N21 N32 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C30 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C29 CL3 CONECT CL3 1 C30 CONECT N32 2 C20 C33 CONECT C33 3 N32 N34 H33 CONECT N34 2 C33 C35 CONECT C35 3 C19 N34 C36 CONECT C36 3 C9 C35 H36 CONECT C37 4 N5 C38 H371 H372 CONECT C38 4 N2 C37 H381 H382 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET H8H 70 HETNAM H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZ HETNAM 2 H8H IN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOL HETNAM 3 H8H IN-4-AMINE FORMUL H8H C27 H32 Cl1 N5 O5 RESIDUE H8K 49 CONECT O1 2 C1 H4 CONECT C1 4 O1 C6 C2 H1 CONECT C6 4 C1 C5 H11 H12 CONECT C5 4 C6 C4 H9 H10 CONECT C4 4 C5 C3 N1 H2 CONECT C3 4 C4 C2 H8 H7 CONECT C2 4 C1 C3 H6 H5 CONECT N1 3 C4 C7 H13 CONECT C7 4 N1 C8 H15 H14 CONECT C8 3 C7 C21 C9 CONECT C21 3 C8 C12 H23 CONECT C12 3 C21 C13 C11 CONECT C13 4 C12 C14 H19 H18 CONECT C14 3 C13 C16 C15 CONECT C16 3 C14 C17 N3 CONECT C17 3 C16 C20 C18 CONECT C20 3 C17 C19 H22 CONECT C19 3 C20 O2 H21 CONECT O2 2 C19 C18 CONECT C18 3 C17 O2 H20 CONECT N3 3 C16 N2 H3 CONECT N2 2 N3 C15 CONECT C15 3 C14 N2 C11 CONECT C11 3 C12 C15 C10 CONECT C10 3 C11 C9 H17 CONECT C9 3 C8 C10 H16 CONECT H4 1 O1 CONECT H1 1 C1 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H2 1 C4 CONECT H8 1 C3 CONECT H7 1 C3 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H13 1 N1 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H23 1 C21 CONECT H19 1 C13 CONECT H18 1 C13 CONECT H22 1 C20 CONECT H21 1 C19 CONECT H20 1 C18 CONECT H3 1 N3 CONECT H17 1 C10 CONECT H16 1 C9 END HET H8K 49 HETNAM H8K trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyraz HETNAM 2 H8K ol-6-yl]methyl}amino)cyclohexanol FORMUL H8K C21 H23 N3 O2 RESIDUE H90 51 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 N12 CONECT C9 3 N8 C10 N13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 N12 H11 CONECT N12 2 N8 C11 CONECT N13 2 C9 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 C18 CONECT C18 3 C16 O19 O20 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C24 O27 C28 CONECT O27 1 C27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET H90 51 HETNAM H90 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[ HETNAM 2 H90 3,4-b]pyridine-4-carboxylic acid FORMUL H90 C26 H18 N4 O3 RESIDUE H97 85 CONECT C1 4 O1 C2 C10 H1 CONECT F1 1 C26 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C26 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT F3 1 C26 CONECT O3 2 C24 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT F4 1 C25 CONECT O4 2 C30 HO4 CONECT C5 3 C4 C6 C10 CONECT F5 1 C25 CONECT C6 3 C5 C7 H6 CONECT F6 1 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C1 C5 H10 H10A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C20 4 C17 C21 C27 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 2 C21 C23 CONECT C23 2 C22 C24 CONECT C24 4 O3 C23 C25 C26 CONECT C25 4 F4 F5 F6 C24 CONECT C26 4 F1 F2 F3 C24 CONECT C27 4 C20 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 O4 C29 C31 C32 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C30 H32 H32A H32B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET H97 85 HETSYN H97 1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4, HETSYN 2 H97 4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-chole HETSYN 3 H97 calciferol (Gemini--0097) HETNAM H97 (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1- HETNAM 2 H97 (4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn- HETNAM 3 H97 1-yl]-9,10-secoestra-5,7-diene-1,3-diol FORMUL H97 C31 H44 F6 O4 RESIDUE H9K 42 CONECT O2 2 C19 H14 CONECT C19 3 O2 C18 C20 CONECT C18 3 C19 C17 H13 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C14 C17 CONECT C14 3 C22 N2 C15 CONECT N2 2 C14 N1 CONECT N1 3 N2 C13 H1 CONECT C17 3 C18 C22 C16 CONECT C16 4 C17 C15 H12 H11 CONECT C15 3 C14 C16 C13 CONECT C13 3 N1 C15 C10 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C7 H10 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 H2 CONECT H14 1 O2 CONECT H13 1 C18 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H1 1 N1 CONECT H12 1 C16 CONECT H11 1 C16 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O1 END HET H9K 42 HETNAM H9K 3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyr HETNAM 2 H9K azol-6-ol FORMUL H9K C22 H16 N2 O2 RESIDUE HA0 62 CONECT C 3 N O CA1 CONECT N 3 C C11 HN CONECT O 1 C CONECT C1 3 O1 C11 OXT CONECT O1 2 C1 HO1 CONECT N3 2 CB CZ1 CONECT C4 4 CA1 CG1 H4 H4A CONECT C5 4 CA1 CG2 H5 H5A CONECT O6 2 CG3 CZ1 CONECT CA 4 CB1 CB2 CH2 HA CONECT CB 3 N3 CG3 HB CONECT CD 4 CG HD HDA HDB CONECT CG 4 CD CB1 HG HGA CONECT CH 4 C11 CZ1 HH HHA CONECT C11 4 N C1 CH H11 CONECT C17 3 C20 CD2 H17 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 CZ3 H21 CONECT CA1 4 C C4 C5 CH2 CONECT CB1 4 CA CG HB1 HB1A CONECT CB2 3 CA OG1 OG2 CONECT CD2 3 C17 CE3 CG3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CG1 4 C4 CG2 HG1 HG1A CONECT OG1 1 CB2 CONECT CG2 4 C5 CG1 HG2 HG2A CONECT OG2 2 CB2 HOG2 CONECT CG3 3 O6 CB CD2 CONECT CH2 4 CA CA1 HH2 HH2A CONECT OXT 1 C1 CONECT CZ1 3 N3 O6 CH CONECT CZ3 3 C21 CE3 HZ3 CONECT HN 1 N CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HDB 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HHA 1 CH CONECT H11 1 C11 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HE3 1 CE3 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HOG2 1 OG2 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HZ3 1 CZ3 END HET HA0 62 HETNAM HA0 HETEROARYLALANINE 5-PHENYL OXAZOLE FORMUL HA0 C24 H30 N2 O6 RESIDUE HA1 36 CONECT N9 3 C8 C4 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 F15 F16 P CONECT F15 1 C14 CONECT F16 1 C14 CONECT P 4 C14 O2P O1P O3P CONECT O2P 2 P H2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET HA1 36 HETNAM HA1 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE FORMUL HA1 C10 H14 F2 N5 O4 P1 RESIDUE HA2 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O1 H7C1 H7C2 CONECT O1 2 C7 C8 CONECT C8 3 O1 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C14 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 C14 N2 C16 H15 CONECT N2 3 C15 H2N1 H2N2 CONECT C16 4 C15 N3 H161 H162 CONECT N3 3 C16 O2 C17 CONECT O2 2 N3 HA CONECT C17 3 N3 O3 C18 CONECT O3 1 C17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O5 O4 CONECT O5 1 C22 CONECT O4 2 C22 H4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 O2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4 1 O4 END HET HA2 57 HETNAM HA2 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY HETNAM 2 HA2 )AMINO]-6-OXOHEXANOIC ACID) FORMUL HA2 C22 H28 N2 O5 RESIDUE HA3 42 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH NAL CONECT CAH 3 CAG NAI HAH CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK NAL CONECT CAK 4 CAJ NAO HAK1 HAK2 CONECT NAL 3 CAG CAJ CAM CONECT CAM 4 NAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAK CAN CAP CONECT CAP 3 NAO OAQ CAR CONECT OAQ 1 CAP CONECT CAR 3 CAP SAS CAT CONECT SAS 2 CAR CAV CONECT CAT 3 CAR CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 SAS CAU CAW CONECT CAW 3 CAV OAY NAX CONECT OAY 1 CAW CONECT NAX 3 CAW OAZ HAX CONECT OAZ 2 NAX HAZ CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 NAX CONECT HAZ 1 OAZ END HET HA3 42 HETNAM HA3 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin HETNAM 2 HA3 -7(8H)-yl)carbonyl]thiophene-2-carboxamide FORMUL HA3 C18 H16 N4 O3 S1 RESIDUE HA5 21 CONECT N1 2 O2 C12 CONECT O2 2 N1 C3 CONECT C3 3 O2 C4 C11 CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C10 4 C6 C11 H10 H10A CONECT C11 3 C3 C10 C12 CONECT C12 3 N1 C11 O13 CONECT O13 2 C12 H8 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 O13 END HET HA5 21 HETNAM HA5 (5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridi HETNAM 2 HA5 ne-5-carboxylic acid FORMUL HA5 C7 H8 N2 O4 RESIDUE HA7 21 CONECT C1 3 N1 C2 O4 CONECT N1 2 C1 O1 CONECT O1 2 N1 C6 CONECT C2 3 C1 C3 C6 CONECT N2 3 C4 C5 HN2 CONECT O2 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C7 HO3 CONECT C4 4 N2 C3 H4 H4A CONECT O4 2 C1 H8 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 O1 C2 C5 CONECT C7 3 O2 O3 C5 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H8 1 O4 END HET HA7 21 HETNAM HA7 (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridi HETNAM 2 HA7 ne-7-carboxylic acid FORMUL HA7 C7 H8 N2 O4 RESIDUE HA8 23 CONECT C14 3 C13 H14 H14A CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 N10 H11 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N10 2 C11 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET HA8 23 HETNAM HA8 N6-(buta-2,3-dienyl)adenine FORMUL HA8 C9 H9 N5 RESIDUE HAA 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT HO3 1 O3' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET HAA 20 HETNAM HAA 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID FORMUL HAA C8 H8 O4 RESIDUE HAB 28 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET HAB 28 HETNAM HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID FORMUL HAB C13 H10 N2 O3 RESIDUE HAC 29 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O1 O2 CONECT N8 3 C8 HN81 HN82 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO2 1 O2 END HET HAC 29 HETNAM HAC BETA-CYCLOHEXYL-ALANINE FORMUL HAC C9 H17 N1 O2 RESIDUE HAD 14 CONECT C1 4 C2 N H11 H12 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N 3 C1 OH C CONECT OH 2 N HO CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT HO 1 OH CONECT HXT 1 OXT END HET HAD 14 HETNAM HAD (CARBOXYHYDROXYAMINO)ETHANOIC ACID FORMUL HAD C3 H5 N1 O5 RESIDUE HAE 10 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N CONECT O2 1 C2 CONECT N 3 C2 O HN CONECT O 2 N HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN 1 N CONECT HO 1 O END HET HAE 10 HETNAM HAE ACETOHYDROXAMIC ACID FORMUL HAE C2 H5 N1 O2 RESIDUE HAG 64 CONECT C1 3 CA1 O11 O12 CONECT C2 3 CA2 O2 N3 CONECT C3 3 CA3 O31 O32 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 C1 N1 CB1 HCA1 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG12 HG11 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN21 CONECT CA2 4 C2 N2 CB2 HCA2 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C41 CONECT N3 3 C2 CA3 HN31 CONECT CA3 4 C3 N3 HA31 HA32 CONECT O31 2 C3 HO31 CONECT O32 1 C3 CONECT C41 4 SG2 C42 C44 HC41 CONECT C42 4 C41 C43 H421 H422 CONECT O42 2 C43 HO42 CONECT C43 4 C42 O42 O43 HC43 CONECT O43 2 C43 C44 CONECT C44 4 C41 O43 C45 HC44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HCA1 1 CA1 CONECT HO11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG12 1 CG1 CONECT HG11 1 CG1 CONECT HN21 1 N2 CONECT HCA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN31 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O31 CONECT HC41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO42 1 O42 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET HAG 64 HETSYN HAG GSHNA HETNAM HAG 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL FORMUL HAG C19 H33 N3 O8 S1 RESIDUE HAH 35 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 C10 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 N1 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 O12 C13 CONECT O12 2 C12 HO12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET HAH 35 HETNAM HAH (1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene- HETNAM 2 HAH 1,2,3-triol FORMUL HAH C13 H17 N1 O4 RESIDUE HAI 21 CONECT C1 4 C2 C6 N H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N 4 C1 HN1 HN2 HN3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET HAI 21 HETNAM HAI CYCLOHEXYLAMMONIUM ION FORMUL HAI C6 H14 N1 1+ RESIDUE HAL 62 CONECT CP1 3 CP2 CP6 C1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT C1 4 CP1 C2 HC11 HC12 CONECT C2 4 C1 N1 HC21 HC22 CONECT N1 3 C2 C3 HN1 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 4 C3 O2 HC41 HC42 CONECT O2 2 C4 P CONECT P 4 O2 O3 O4 C5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT C5 4 P C6 N2 HC5 CONECT C6 4 C5 CR1 HC61 HC62 CONECT CR1 3 C6 CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 HR4 CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT N2 3 C5 C7 HN2 CONECT C7 3 N2 O5 C8 CONECT O5 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O6 O7 CONECT O6 2 C11 HO6 CONECT O7 1 C11 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN1 1 N1 CONECT HC41 1 C4 CONECT HC42 1 C4 xxCONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HN2 1 N2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO6 1 O6 END HET HAL 62 HETNAM HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYD HETNAM 2 HAL ROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE FORMUL HAL C23 H29 N2 O7 P1 RESIDUE HAM 54 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HAM 54 HETNAM HAM HISTIDYL-ADENOSINE MONOPHOSPHATE FORMUL HAM C16 H21 N8 O8 P1 RESIDUE HAN 38 CONECT N1 3 C2 C8 C13 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C9 3 N3 C4 C8 CONECT C8 3 N1 C7 C9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT N12 3 C2 H121 H122 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 END HET HAN 38 HETNAM HAN 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID FORMUL HAN C14 H19 N3 O2 RESIDUE HAO 29 CONECT N8 3 N9 HN8 H9 CONECT N9 3 N8 C10 H10 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C14 CONECT C13 3 C12 C19 H13 CONECT C14 3 C12 O15 C17 CONECT C15 4 O15 H15 H15A H15B CONECT O15 2 C14 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 O24 O5 CONECT O24 1 C23 CONECT HN8 1 N8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT O5 2 C23 H11 CONECT H9 1 N8 CONECT H10 1 N9 CONECT H11 1 O5 END HET HAO 29 HETNAM HAO {[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acet HETNAM 2 HAO ic acid FORMUL HAO C10 H11 N3 O5 RESIDUE HAP 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C8 C9 HN2 CONECT N3 3 C10 C11 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET HAP 52 HETNAM HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANY HETNAM 2 HAP L)METHYL AMINE FORMUL HAP C18 H27 N3 O4 RESIDUE HAQ 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CE1 HG2 HG3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C CA2 CD1 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB23 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 N2 CG2 CE1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CG CD1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA2 1 CA2 CONECT HB23 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET HAQ 32 HETNAM HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]IN HETNAM 2 HAQ DOLE-2-CARBOXYLIC ACID FORMUL HAQ C13 H14 N2 O3 RESIDUE HAR 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH1 HH1 CONECT NH2 2 CZ HH2 CONECT OH1 2 NH1 HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 OH1 CONECT HXT 1 OXT END HET HAR 27 HETNAM HAR N-OMEGA-HYDROXY-L-ARGININE FORMUL HAR C6 H14 N4 O3 RESIDUE HAS 129 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C1D HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4A C4C HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHD NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT OMD 1 CMD CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHB ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 3 OMD C2D HMD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 C28 H241 H242 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT C28 4 C24 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C32 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET HAS 129 HETNAM HAS HEME-AS FORMUL HAS C54 H64 Fe1 N4 O6 RESIDUE HAU 38 CONECT C 3 O C1 N1 CONECT O 1 C CONECT C1 4 C H1 H1A H1B CONECT N1 3 C C3 C7 CONECT O1 1 C8 CONECT N2 2 C9 C13 CONECT C3 4 N1 C4 H3 H3A CONECT N3 3 C8 C9 HN3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N1 C6 H7 H7A CONECT C8 3 O1 N3 C5 CONECT C9 3 N2 N3 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 N2 C12 H13 CONECT C14 4 C12 H14 H14A H14B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET HAU 38 HETNAM HAU 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxami HETNAM 2 HAU de FORMUL HAU C14 H19 N3 O2 RESIDUE HAV 21 CONECT NA 3 CA HNA1 HNA2 CONECT CA 4 NA CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N CONECT O 1 C CONECT O1 2 N HO1 CONECT N 3 C O1 HN CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O1 CONECT HN 1 N END HET HAV 21 HETNAM HAV HYDROXYAMINOVALINE FORMUL HAV C5 H12 N2 O2 RESIDUE HAX 91 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 OH HN2 CONECT OH 2 N2 HO CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HO 1 OH END HET HAX 91 HETNAM HAX N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A FORMUL HAX C23 H39 N8 O18 P3 RESIDUE HAZ 66 CONECT O6 1 C25 CONECT C25 3 O6 O5 C24 CONECT O5 2 C25 HO5 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C25 C23 H241 H242 CONECT C21 3 C22 O4 N3 CONECT O4 1 C21 CONECT N3 3 C21 C18 HN3 CONECT C15 3 C16 C20 N2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 O3 C13 CONECT O3 1 C14 CONECT C1 4 C10 C2 H11 H12 CONECT C10 4 C1 C12 C5 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT O2 1 N1 CONECT C13 4 C14 N1 H131 H132 CONECT N1 4 C3 O2 C13 C5 CONECT C5 4 C10 N1 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C11 C7 C9 O1 CONECT C9 4 C10 C8 O1 H9 CONECT O1 2 C8 C9 CONECT HO5 1 O5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 END HET HAZ 66 HETNAM HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYC HETNAM 2 HAZ LOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOY HETNAM 3 HAZ L}-BUTYRIC ACID FORMUL HAZ C24 H33 N3 O6 RESIDUE HB1 43 CONECT O3 1 C4 CONECT C4 2 O3 RU1 CONECT C5 3 RU1 C6 C9 CONECT C6 4 RU1 C5 C7 H6C1 CONECT C7 4 RU1 C6 C8 H7C1 CONECT C8 4 RU1 C7 C9 H8C1 CONECT C9 4 RU1 C5 C8 H9C1 CONECT N3 3 RU1 C2 C3 CONECT C2 3 N3 C1 H2 CONECT N1 4 RU1 C11 C10 H1 CONECT C11 3 N1 C16 C12 CONECT C16 3 C11 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C10 C18 CONECT C10 3 N1 C17 C3 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 O1 N2 CONECT O1 1 C19 CONECT C21 3 C18 C20 C22 CONECT C20 3 C21 N2 O2 CONECT N2 3 C19 C20 HB CONECT O2 1 C20 CONECT C22 3 C21 C3 C23 CONECT C3 3 N3 C10 C22 CONECT C23 3 C22 C1 H23 CONECT C1 3 C2 C23 HA CONECT H6C1 1 C6 CONECT H7C1 1 C7 CONECT H8C1 1 C8 CONECT H9C1 1 C9 CONECT H2 1 C2 CONECT H1 1 N1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HB 1 N2 CONECT H23 1 C23 CONECT HA 1 C1 END HET HB1 43 HETNAM HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 FORMUL HB1 C23 H13 N3 O3 Ru1 RESIDUE HBA 15 CONECT C1' 3 O1' C1 H1' CONECT O1' 1 C1' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET HBA 15 HETNAM HBA P-HYDROXYBENZALDEHYDE FORMUL HBA C7 H6 O2 RESIDUE HBB 83 CONECT C1 4 C2 N22 C23 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 O9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 N15 CONECT C16 4 C20 N15 C17 H16 CONECT C19 4 C17 H191 H192 H193 CONECT C20 3 C16 O21 N22 CONECT N26 3 C27 C25 S32 CONECT C27 4 N26 C28 H271 H272 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C35 3 S32 C36 C40 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O9 CONECT O9 2 C10 C6 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C17 4 C16 C19 C18 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 H251 H252 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT S32 4 N26 C35 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET HBB 83 HETSYN HBB N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA- HETSYN 2 HBB BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-E HETSYN 3 HBB THYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE, INHIBITOR HETSYN 4 HBB 3 HETNAM HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-O HETNAM 2 HBB XA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN HETNAM 3 HBB -11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE FORMUL HBB C30 H43 N3 O6 S1 RESIDUE HBC 43 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C8 C11 C13 H71 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C7 C10 H111 H112 CONECT C12 4 C10 C13 C16 H12 CONECT C13 4 C7 C12 N1 C14 CONECT N1 3 C13 HN11 HN12 CONECT C14 3 C1 C13 O1 CONECT O1 1 C14 CONECT C15 3 C16 C20 H15 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET HBC 43 HETSYN HBC BICYCLO[2.2.1]HEPTANE HETNAM HBC (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHA HETNAM 2 HBC NONE FORMUL HBC C20 H21 N1 O1 RESIDUE HBD 17 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 O1' N1' CONECT O1' 1 C1' CONECT N1' 3 C1' HN'1 HN'2 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HO4 1 O4 END HET HBD 17 HETNAM HBD 4-HYDROXYBENZAMIDE FORMUL HBD C7 H7 N1 O2 RESIDUE HBH 81 CONECT C1 4 C2 N22 C23 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 O9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 N15 CONECT C16 4 C20 N15 C17 H16 CONECT C20 3 C16 O21 N22 CONECT N26 3 C27 C25 S32 CONECT C27 4 N26 C28 H271 H272 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C35 3 S32 C36 C40 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O9 CONECT O9 2 C10 C6 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O19 N19 CONECT O19 1 C18 CONECT N19 3 C18 H191 H192 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 H251 H252 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT S32 4 N26 C35 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET HBH 81 HETSYN HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYD HETSYN 2 HBH ROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]H HETSYN 3 HBH EPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE, INHIBIT HETSYN 4 HBH OR 2 HETNAM HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFO HETNAM 2 HBH NYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2 HETNAM 3 HBH .2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE FORMUL HBH C29 H40 N4 O7 S1 RESIDUE HBI 30 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C7 H8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 3 C7 N5 C9 CONECT N5 2 C4A C6 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET HBI 30 HETNAM HBI 7,8-DIHYDROBIOPTERIN FORMUL HBI C9 H13 N5 O3 RESIDUE HBK 24 CONECT O1A 2 C2B HO1A CONECT C1B 3 O1B C4B C8B CONECT O1B 2 C1B C2B CONECT C2B 4 O1A O1B C3B H2B CONECT C3B 3 C2B N3B O3B CONECT N3B 3 C3B C4B OHB CONECT O3B 1 C3B CONECT C4B 3 C1B N3B C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B O7B C8B CONECT O7B 2 C7B C9B CONECT C8B 3 C1B C7B H8B CONECT C9B 4 O7B H9B H9BA H9BB CONECT OHB 2 N3B HOHB CONECT HO1A 1 O1A CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B 1 C8B CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT H9BB 1 C9B CONECT HOHB 1 OHB END HET HBK 24 HETNAM HBK (2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-on HETNAM 2 HBK e FORMUL HBK C9 H9 N1 O5 RESIDUE HBL 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT N8 3 C8A C7 HN8 CONECT C6 3 N5 C7 C8 CONECT C7 4 N8 C6 HC71 HC72 CONECT C8 4 C6 O9 C9 HC8 CONECT O9 2 C8 HO9 CONECT C9 4 C8 C10 O10 HC9 CONECT C10 4 C9 H101 H102 H103 CONECT O10 2 C9 H10O CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO9 1 O9 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H10O 1 O10 END HET HBL 30 HETNAM HBL 7,8-DIHYDRO-L-BIOPTERIN FORMUL HBL C9 H13 N5 O3 RESIDUE HBM 54 CONECT C2 3 C1 C3 H2 CONECT C4 3 C3 C5 O34 CONECT C6 3 C1 C5 N7 CONECT C10 3 C11 C8 C15 CONECT C11 3 C10 C12 H11 CONECT C1 3 C2 C6 C18 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 N9 CONECT N7 3 C6 C8 HN7 CONECT C8 3 C10 N7 N9 CONECT N9 2 C5 C8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 CL17 CONECT CL16 1 C13 CONECT CL17 1 C15 CONECT C18 3 C1 N19 O33 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 S29 HN28 CONECT S29 4 N28 C30 O31 O32 CONECT C30 4 S29 H301 H302 H303 CONECT O31 1 S29 CONECT O32 1 S29 CONECT O33 1 C18 CONECT O34 2 C4 HO34 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO34 1 O34 END HET HBM 54 HETSYN HBM 2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFON HETSYN 2 HBM YL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE HETNAM HBM 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-C HETNAM 2 HBM ARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL HETNAM 3 HBM ]-AMIDE FORMUL HBM C23 H20 Cl2 N4 O4 S1 RESIDUE HBN 37 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 N1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C7 C HN1 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 N1 CA O CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET HBN 37 HETSYN HBN L-HISTIDINE BETA NAPHTHYLAMIDE HETNAM HBN N-(2-NAPHTHYL)HISTIDINAMIDE FORMUL HBN C16 H16 N4 O1 RESIDUE HBO 24 CONECT O1A 2 C2B H1A CONECT C3B 3 N3B C2B O3B CONECT N3B 3 C3B C4B OHB CONECT C4B 3 N3B C1B C5B CONECT C1B 3 C4B O1B C8B CONECT O1B 2 C1B C2B CONECT C2B 4 O1A C3B O1B H2B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C8B 3 C1B C7B H8B CONECT O3B 1 C3B CONECT OHB 2 N3B HHB CONECT C7B 3 C6B C8B O7B CONECT O7B 2 C7B C9B CONECT C9B 4 O7B H9B3 H9B2 H9B1 CONECT H1A 1 O1A CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B 1 C8B CONECT HHB 1 OHB CONECT H9B3 1 C9B CONECT H9B2 1 C9B CONECT H9B1 1 C9B END HET HBO 24 HETNAM HBO 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL HBO C9 H9 N1 O5 RESIDUE HBP 51 CONECT C1 4 N2 C2 H1A H1B CONECT C5 4 C2 C8 H6 H7 CONECT O10 2 N9 H10A CONECT N9 2 O10 C8A CONECT C8A 3 N9 C7 H8 CONECT C7 3 C8A C6 N2 CONECT C6 3 C7 C5A H6A CONECT C4 3 C3 C5A H4A CONECT C3 3 C4 N2 H3A CONECT N2 3 C1 C7 C3 CONECT C2 4 C1 C5 H4 H3 CONECT C5A 3 C6 C4 H5 CONECT C8 4 C5 C11 H10 H9 CONECT C11 4 C8 C14 H12 H13 CONECT C14 4 C11 C17 H15 H16 CONECT C17 4 C14 N20 H18 H19 CONECT N20 3 C17 C21 C25 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N20 C24 C26 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 O28 CONECT O28 2 N27 H28 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H10A 1 O10 CONECT H8 1 C8A CONECT H6A 1 C6 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H4 1 C2 CONECT H3 1 C2 CONECT H5 1 C5A CONECT H10 1 C8 CONECT H9 1 C8 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 O28 END HET HBP 51 HETNAM HBP 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME FORMUL HBP C19 H26 N4 O2 2+ RESIDUE HBQ 37 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 C9 N1 H2 CONECT C3 3 C4 C8 N1 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F1 CONECT C8 3 C3 C7 H8 CONECT C9 4 C2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 N1 O2 O3 CONECT C12 4 C13 C14 O2 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT F1 1 C7 CONECT N1 3 C2 C3 C11 CONECT N2 3 C1 C4 HN2 CONECT O1 1 C1 CONECT O2 2 C11 C12 CONECT O3 1 C11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 END HET HBQ 37 HETNAM HBQ ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOX HETNAM 2 HBQ ALINE-1(2H)-CARBOXYLATE FORMUL HBQ C14 H17 F1 N2 O3 RESIDUE HBR 14 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 H11 H12 H13 CONECT O2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HBR 14 HETNAM HBR R,3-HYDROXYBUTAN-2-ONE FORMUL HBR C4 H8 O2 RESIDUE HBS 14 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 H11 H12 H13 CONECT O2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HBS 14 HETNAM HBS S,3-HYDROXYBUTAN-2-ONE FORMUL HBS C4 H8 O2 RESIDUE HBT 42 CONECT O2 1 N2 CONECT N2 3 O2 O3 C13 CONECT O3 1 N2 CONECT C13 3 N2 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C7 CONECT C7 3 C8 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C6 HN1 CONECT C6 3 N1 C14 S1 CONECT C14 3 C6 C15 C16 CONECT C15 3 C14 N3 O4 CONECT N3 3 C15 HN3 HN3A CONECT O4 1 C15 CONECT S1 2 C6 C5 CONECT C5 3 S1 C4 C16 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C1 C2 H3 CONECT C1 4 C3 H1 H1A H1B CONECT C2 4 C3 C17 H2 H2A CONECT C17 4 C2 C16 H17 H17A CONECT C16 3 C14 C5 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H17 1 C17 CONECT H17A 1 C17 END HET HBT 42 HETNAM HBT (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6, HETNAM 2 HBT 7-tetrahydro-1-benzothiophene-3-carboxamide FORMUL HBT C17 H17 N3 O4 S1 RESIDUE HBU 20 CONECT O1 2 C2 HO11 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 P10 HC91 HC92 CONECT P10 4 C9 O13 O14 C15 CONECT O13 1 P10 CONECT O14 2 P10 H141 CONECT C15 4 P10 H151 H152 H153 CONECT HO11 1 O1 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC91 1 C9 CONECT HC92 1 C9 xxCONECT H141 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HBU 20 HETNAM HBU 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID FORMUL HBU C5 H9 O5 P1 RESIDUE HBX 14 CONECT C1' 3 O1' C1 H1' CONECT O1' 1 C1' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HBX 14 HETNAM HBX benzaldehyde FORMUL HBX C7 H6 O1 RESIDUE HBY 42 CONECT C1 4 C2 C13 N1 H1 CONECT C2 3 C1 N2 S1 CONECT C3 3 C4 C8 N2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 N1 O1 O2 CONECT C10 4 C12 C11 O2 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C13 4 C1 S2 H131 H132 CONECT C14 4 S2 H141 H142 H143 CONECT C15 4 O3 H151 H152 H153 CONECT N1 3 C1 C4 C9 CONECT N2 3 C2 C3 HN2 CONECT O1 1 C9 CONECT O2 2 C9 C10 CONECT O3 2 C6 C15 CONECT S1 1 C2 CONECT S2 2 C13 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 END HET HBY 42 HETSYN HBY HBY 097 HETNAM HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3 HETNAM 2 HBY ,4-DIHYDROQUINOXALIN-2(1H)-THIONE FORMUL HBY C15 H20 N2 O3 S2 RESIDUE HBZ 42 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O12 2 C12 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO12 1 O12 END HET HBZ 42 HETNAM HBZ N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopy HETNAM 2 HBZ ranosylamine FORMUL HBZ C14 H18 N2 O8 RESIDUE HC0 24 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 CONECT O1 3 FE1 HO11 HO12 CONECT O8 1 C8 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H33 CONECT C4 3 FE1 O4 H44 CONECT C5 3 FE1 FE2 O5 CONECT C6 3 FE2 O6 H66 CONECT C7 3 FE2 O7 H77 CONECT C8 3 FE2 O8 H88 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT H33 1 C3 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 END HET HC0 24 HETNAM HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER FORMUL HC0 C6 H7 Fe2 O7 S2 RESIDUE HC1 24 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 CONECT O1 3 FE1 HO11 HO12 CONECT O2 3 FE2 HO21 HO22 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H33 CONECT C4 3 FE1 O4 H44 CONECT C5 3 FE1 FE2 O5 CONECT C6 3 FE2 O6 H66 CONECT C7 3 FE2 O7 H77 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT H33 1 C3 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 END HET HC1 24 HETNAM HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER FORMUL HC1 C5 H8 Fe2 O7 S2 RESIDUE HC2 75 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 O2 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C3 HO1 CONECT O2 2 C20 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET HC2 75 HETSYN HC2 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL HETNAM HC2 20-HYDROXYCHOLESTEROL FORMUL HC2 C27 H46 O2 RESIDUE HC3 75 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 C4 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O2 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O2 2 C25 HO2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO2 1 O2 END HET HC3 75 HETSYN HC3 (3BETA)-CHOLEST-5-ENE-3,25-DIOL HETNAM HC3 25-HYDROXYCHOLESTEROL FORMUL HC3 C27 H46 O2 RESIDUE HC4 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C1' H3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' HO4' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO4' 1 O4' END HET HC4 20 HETSYN HC4 PARA-COUMARIC ACID HETNAM HC4 4'-HYDROXYCINNAMIC ACID FORMUL HC4 C9 H8 O3 RESIDUE HC5 44 CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 3 CAG OAI OAK CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ CAO HAP CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HOAL CONECT OAS 1 CAR CONECT CAO 4 CAP NAN HAO1 HAO2 CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN HAT1 HAT2 HAT3 CONECT CAJ 4 NAN HAJ1 HAJ2 HAJ3 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAL 1 OAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET HC5 44 HETSYN HC5 HEXANOYLCARNITINE HETNAM HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-A HETNAM 2 HC5 MINIUM FORMUL HC5 C13 H26 N1 O4 1+ RESIDUE HC6 64 CONECT CAC 4 NAA CAD HAC HACA CONECT NAA 4 CAC CBA CBB CAB CONECT CBA 4 NAA HBA HBAA HBAB CONECT CBB 4 NAA HBB HBBA HBBB CONECT CAB 4 NAA CAF HAB HABA CONECT CAF 4 CAB OAE HAF HAFA CONECT OAE 2 CAF CAD CONECT CAD 4 CAC OAE OBC CAG CONECT OBC 2 CAD H33 CONECT CAG 3 CAD CAL CAH CONECT CAL 3 CAG CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAK CAI CAM CONECT CAM 3 CAJ CAR CAN CONECT CAR 3 CAM CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAQ CAO CAS CONECT CAS 4 CAP OBD CAX OAT CONECT OBD 2 CAS H34 CONECT CAX 4 CAS NAW HAX HAXA CONECT OAT 2 CAS CAU CONECT CAU 4 OAT CAV HAU HAUA CONECT CAV 4 CAU NAW HAV HAVA CONECT NAW 4 CAX CAV CAZ CAY CONECT CAZ 4 NAW HAZ HAZA HAZB CONECT CAY 4 NAW HAY HAYA HAYB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT H33 1 OBC CONECT H34 1 OBD END HET HC6 64 HETNAM HC6 (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimet HETNAM 2 HC6 hylmorpholin-4-ium) FORMUL HC6 C24 H34 N2 O4 2+ RESIDUE HC7 69 CONECT CAW 4 NBG CBE H1AW H2AW CONECT NBG 4 CAW CAC CAD CAT CONECT CAC 4 NBG H1AC H2AC H3AC CONECT CAD 4 NBG H1AD H2AD H3AD CONECT CAT 4 NBG CAR H1AT H2AT CONECT CAR 4 CAT OAX H1AR H2AR CONECT OAX 2 CAR CBE CONECT CBE 4 CAW OAX OAG CBD CONECT OAG 2 CBE HOAG CONECT CBD 3 CBE CAQ CAP CONECT CAQ 3 CBD CAO HAQ CONECT CAO 3 CAQ CBC HAO CONECT CAP 3 CBD CAN HAP CONECT CAN 3 CAP CBC HAN CONECT CBC 3 CAO CAN CBB CONECT CBB 3 CBC CAM CAL CONECT CAM 3 CBB CAK HAM CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CBB CAJ HAL CONECT CAJ 3 CAL CBA HAJ CONECT CBA 3 CAK CAJ CAZ CONECT CAZ 3 CBA OAE CAV CONECT OAE 1 CAZ CONECT CAV 4 CAZ NBF H1AV H2AV CONECT NBF 4 CAV CAA CAB CAU CONECT CAA 4 NBF H1AA H2AA H3AA CONECT CAB 4 NBF H1AB H2AB H3AB CONECT CAU 4 NBF CAS H1AU H2AU CONECT CAS 4 CAU OAY H1AS H2AS CONECT OAY 2 CAS PBH CONECT PBH 4 OAY OAH OAI OAF CONECT OAH 2 PBH H34 CONECT OAI 1 PBH CONECT OAF 2 PBH H35 CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT HOAG 1 OAG CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AS 1 CAS CONECT H2AS 1 CAS xxCONECT H34 1 OAH xxCONECT H35 1 OAF END HET HC7 69 HETSYN HC7 2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl} HETSYN 2 HC7 acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4 HETSYN 3 HC7 -ium HETNAM HC7 (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}ace HETNAM 2 HC7 tyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-iu HETNAM 3 HC7 m FORMUL HC7 C24 H35 N2 O7 P1 2+ RESIDUE HC8 37 CONECT O21 1 C19 CONECT C19 3 O21 C20 C18 CONECT C20 4 C19 H20 H20A H20B CONECT C18 3 C19 C5 C16 CONECT C5 3 C18 C4 C6 CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O3 C1 CONECT O3 1 C2 CONECT C1 4 C2 H1 H1A H1B CONECT C16 3 C18 O17 C15 CONECT O17 2 C16 HO17 CONECT C15 3 C16 C7 C13 CONECT C7 3 C15 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C13 3 C15 O14 C12 CONECT O14 2 C13 HO14 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 C8 O10 CONECT C8 3 C7 C9 H8 CONECT O10 2 C9 C11 CONECT C11 4 O10 H11 H11A H11B CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO17 1 O17 CONECT H6 1 C6 CONECT HO14 1 O14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET HC8 37 HETNAM HC8 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)prop HETNAM 2 HC8 an-2-one FORMUL HC8 C16 H16 O5 RESIDUE HC9 75 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C22 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 O2 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET HC9 75 HETNAM HC9 (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol FORMUL HC9 C27 H46 O2 RESIDUE HCA 24 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 O7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O3 O4 CONECT C7 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT O5 1 C7 CONECT O6 2 C7 HO6 CONECT O7 2 C3 HO7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET HCA 24 HETNAM HCA 3-HYDROXY-3-CARBOXY-ADIPIC ACID FORMUL HCA C7 H10 O7 RESIDUE HCB 174 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H19 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 1 P CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R H7R CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R H8R CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B O5M C6B CONECT O5M 2 C5B H5M CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C8B C6B H7B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H19 1 C19 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT H7R 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H8R 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5M 1 O5M CONECT H6B 1 C6B CONECT H7B 1 C7B END HET HCB 174 HETNAM HCB 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE FORMUL HCB C60 H84 Co1 N13 O15 P1 2+ RESIDUE HCC 31 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT O10 2 C5 H10 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 C7 CONECT O18 2 C14 H18 CONECT O19 2 C1 H19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 O18 CONECT H19 1 O19 END HET HCC 31 HETNAM HCC 2',4,4'-TRIHYDROXYCHALCONE FORMUL HCC C15 H12 O4 RESIDUE HCD 75 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C20 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 O2 C17 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET HCD 75 HETSYN HCD 20S-hydroxycholesterol HETNAM HCD (3alpha,8alpha)-cholest-5-ene-3,20-diol FORMUL HCD C27 H46 O2 RESIDUE HCE 50 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB S5' H8 H9 CONECT S5' 2 CG C5' CONECT C5' 4 S5' C4' H10 H11 CONECT C4' 4 C5' C1' C3' H12 CONECT C1' 4 C4' N1' H13 H14 CONECT C3' 4 C4' O3' C2' H15 CONECT O3' 2 C3' H16 CONECT C2' 4 C3' N1' H17 H18 CONECT N1' 3 C1' C2' C10 CONECT C10 4 N1' C9 H20 H21 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 N7 H22 CONECT N7 3 C8 C5 H23 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H24 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H25 H26 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 C4' CONECT H13 1 C1' CONECT H14 1 C1' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C2' CONECT H18 1 C2' CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C8 CONECT H23 1 N7 CONECT H24 1 C2 CONECT H25 1 N6 CONECT H26 1 N6 END HET HCE 50 HETSYN HCE homocysteine-DADMe-Immucillin-A HETNAM HCE {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)me HETNAM 2 HCE thyl]-4-hydroxypyrrolidin-3-yl}-L-methionine FORMUL HCE C16 H24 N6 O3 S1 RESIDUE HCG 40 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 H30 HC1 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS 1 S17 CONECT H19 1 O19 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT HC1 1 C30 END HET HCG 40 HETNAM HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE FORMUL HCG C11 H19 N3 O6 S1 RESIDUE HCI 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HCI 21 HETSYN HCI 3PP; 3-PHENYLPROPIONIC ACID HETNAM HCI HYDROCINNAMIC ACID FORMUL HCI C9 H10 O2 RESIDUE HCL 22 CONECT C 3 O CA OXT CONECT N 3 CA H2 H CONECT O 1 C CONECT CL 1 C2 CONECT C1 3 C2 C5 CA CONECT C2 3 CL C1 C3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C6 H4 CONECT O4 2 C6 HO4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 O4 C5 CONECT CA 4 C N C1 HA CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HA 1 CA CONECT HXT 1 OXT END HET HCL 22 HETNAM HCL (2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]et HETNAM 2 HCL hanoic acid FORMUL HCL C8 H8 Cl1 N1 O4 RESIDUE HCN 28 CONECT S1 4 FE1 FE2 C9 HS1 CONECT S2 4 FE1 FE2 C10 HS2 CONECT O1 2 C10 C9 CONECT C10 4 S2 O1 H10 H10A CONECT C9 4 S1 O1 H9 H9A CONECT O3 1 C3 CONECT N4 1 C4 CONECT O5 1 C5 CONECT N6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H3 CONECT C4 2 FE1 N4 CONECT C5 3 FE1 FE2 O5 CONECT C6 2 FE2 N6 CONECT C7 3 FE2 O7 H7 CONECT O2 3 FE2 HO2 H12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT HS1 1 S1 CONECT HS2 1 S2 CONECT H12 1 O2 END HET HCN 28 HETNAM HCN 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER HETNAM 2 HCN CLUSTER FORMUL HCN C7 H10 Fe2 N2 O5 S2 RESIDUE HCO 78 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 4 C2B C4B CAB H3B3 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB OAB CONECT CBB 3 CAB HBB1 HBB2 CONECT OAB 2 CAB HO1 CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 4 C2C C4C CAC H3C3 CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT H3B3 1 C3B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H3C3 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HO1 1 OAB END HET HCO 78 HETNAM HCO 2-ACETYL-PROTOPORPHYRIN IX FORMUL HCO C34 H34 Fe1 N4 O5 RESIDUE HCP 45 CONECT C3 3 C2 C4 O1 CONECT C2 3 C3 N1 C2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 HC6 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N2 HC4 CONECT N2 2 C4A C CONECT C 4 N2 CA1 CA2 P2 CONECT CA1 4 C CB1 HA11 HA12 CONECT CB1 4 CA1 CB2 HB11 HB12 CONECT CB2 4 CB1 CA2 HB21 HB22 CONECT CA2 4 C CB2 HA21 HA22 CONECT P2 4 C O6 O7 O8 CONECT O6 2 P2 HO6 CONECT O7 1 P2 CONECT O8 2 P2 HO8 CONECT O1 2 C3 HO1 CONECT C2A 4 C2 HC21 HC22 HC23 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 HC51 HC52 CONECT O2 2 C5A P1 CONECT P1 4 O2 O5 O3 O4 CONECT O5 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT HC6 1 C6 CONECT HC4 1 C4A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 xxCONECT HO6 1 O6 xxCONECT HO8 1 O8 CONECT HO1 1 O1 CONECT HC21 1 C2A CONECT HC22 1 C2A CONECT HC23 1 C2A CONECT HC51 1 C5A CONECT HC52 1 C5A xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 END HET HCP 45 HETNAM HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 HCP RIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID FORMUL HCP C13 H20 N2 O8 P2 RESIDUE HCR 75 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 C4 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 O2 C8 H7 CONECT O2 2 C7 HO2 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET HCR 75 HETSYN HCR (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL HETNAM HCR 7-HYDROXYCHOLESTEROL FORMUL HCR C27 H46 O2 RESIDUE HCS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG HD CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 SD CONECT HXT 1 OXT END HET HCS 17 HETNAM HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID FORMUL HCS C4 H9 N1 O2 S1 RESIDUE HCT 23 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O3 O4 CONECT C7 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT O5 2 C7 HO5 CONECT O6 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET HCT 23 HETNAM HCT (2R)-butane-1,2,4-tricarboxylic acid FORMUL HCT C7 H10 O6 RESIDUE HCV 52 CONECT C8 3 O1 C9 N1 CONECT O1 1 C8 CONECT O2 1 C13 CONECT C9 4 C8 C10 H9 H9A CONECT C13 3 O2 C12 O3 CONECT C12 4 C13 C11 N2 H12 CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C9 C11 H10 H10A CONECT N2 3 C12 HN2 HN2A CONECT O3 2 C13 HO3 CONECT N1 3 C8 C5 HN1 CONECT C5 4 N1 C6 C4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 S H7 H7A CONECT S 2 C7 HS CONECT C4 3 C5 O N CONECT O 1 C4 CONECT N 3 C4 C3 HN CONECT C3 4 N C1 C14 H3 CONECT C1 4 C3 C C2 H1 CONECT C 4 C1 H HA HB CONECT C2 4 C1 H2 H2A H2B CONECT C14 3 C3 O5 O4 CONECT O5 1 C14 CONECT O4 2 C14 HO4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HS 1 S CONECT HN 1 N CONECT H3 1 C3 CONECT H1 1 C1 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HO4 1 O4 END HET HCV 52 HETSYN HCV Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine HETNAM HCV N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-val HETNAM 2 HCV ine FORMUL HCV C15 H27 N3 O6 S1 RESIDUE HCW 62 CONECT OBH 1 CAV CONECT CAV 3 OBH NAF NAE CONECT NAF 3 CAV CAW HAF CONECT CAW 3 NAF CBB CAX CONECT CBB 3 CAW CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CBA CAY CBC CONECT CBC 3 CAZ CBD NAG CONECT CBD 4 CBC HBD1 HBD2 HBD3 CONECT NAG 2 CBC NAH CONECT NAH 3 NAG CBE HAH CONECT CBE 3 NAH NAI NAJ CONECT NAI 3 CBE CBF HAI CONECT CBF 4 NAI CBG HBF1 HBF2 CONECT CBG 4 CBF NAJ HBG1 HBG2 CONECT NAJ 2 CBE CBG CONECT NAE 3 CAV CAS HAE CONECT CAS 3 NAE CAR CAT CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAU CAN CONECT CAU 3 CAP CAT HAU CONECT CAT 3 CAS CAU HAT CONECT CAN 3 CAP CAO NAD CONECT CAO 4 CAN HAO1 HAO2 HAO3 CONECT NAD 2 CAN NAC CONECT NAC 3 NAD CAM HAC CONECT CAM 3 NAC NAB NAA CONECT NAB 2 CAM CAL CONECT CAL 4 NAB CAK HAL1 HAL2 CONECT CAK 4 CAL NAA HAK1 HAK2 CONECT NAA 3 CAM CAK HAA CONECT HAF 1 NAF CONECT HAE 1 NAE CONECT HBB 1 CBB CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAY 1 CAY CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HAH 1 NAH CONECT HAI 1 NAI CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAC 1 NAC CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAA 1 NAA END HET HCW 62 HETNAM HCW 1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEH HETNAM 2 HCW YDRAZONOYL]PHENYL}UREA FORMUL HCW C23 H28 N10 O1 RESIDUE HCX 25 CONECT P 4 O1P O2P O5' HP1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C4 4 C7 C4' C1' H4 CONECT C7 4 C4 C1' H71 H72 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C4 C5' C3' H4' CONECT C1' 4 C4 C7 C2' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' H3' xxCONECT H2P 1 O2P CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT HP1 1 P END HET HCX 25 HETNAM HCX (SOUTH) BICYCLO[3.1.0]HEXANE FORMUL HCX C7 H13 O4 P1 RESIDUE HCY 56 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C12 4 C11 C13 H121 H122 CONECT C11 4 C9 C12 O2 H11 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H211 H212 CONECT O1 1 C3 CONECT O2 2 C11 H2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H4 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H5 1 O5 END HET HCY 56 HETSYN HCY CORTISOL HETNAM HCY (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-di HETNAM 2 HCY one FORMUL HCY C21 H30 O5 RESIDUE HCZ 25 CONECT N01 3 S02 HN01 HN0A CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 S15 CONECT C08 3 C07 C09 N12 CONECT C09 3 C08 C10 H09 CONECT C10 3 C05 C09 CL11 CONECT CL11 1 C10 CONECT N12 3 C08 C13 HN12 CONECT C13 4 N12 N14 H13 H13A CONECT N14 3 C13 S15 HN14 CONECT S15 4 C07 N14 O16 O17 CONECT O16 1 S15 CONECT O17 1 S15 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 END HET HCZ 25 HETNAM HCZ 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfon HETNAM 2 HCZ amide 1,1-dioxide FORMUL HCZ C7 H8 Cl1 N3 O4 S2 RESIDUE HD1 67 CONECT O1 1 C14 CONECT C14 3 O1 N4 C5 CONECT N4 3 C14 C15 H4 CONECT C15 4 N4 C20 C16 H15 CONECT C20 4 C15 C19 C21 H20 CONECT C19 4 C20 C18 H191 H192 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O2 C24 CONECT C23 4 C22 C18 H231 H232 CONECT C18 4 C19 C23 C17 H18 CONECT C17 4 C18 C16 H171 H172 CONECT O2 2 C22 H2 CONECT C24 4 C22 C16 H241 H242 CONECT C16 4 C15 C17 C24 H16 CONECT C5 3 C14 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N2 N1 CONECT N2 3 C8 C12 C9 CONECT C12 4 N2 C11 H121 H122 CONECT C11 4 C12 N3 H111 H112 CONECT N3 3 C11 C13 C10 CONECT C13 4 N3 H131 H132 H133 CONECT C10 4 N3 C9 H101 H102 CONECT C9 4 N2 C10 H91C H92C CONECT N1 2 C8 C4 CONECT C4 3 C5 N1 S1 CONECT S1 2 C4 C3 CONECT C3 4 S1 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT H4 1 N4 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 O2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET HD1 67 HETNAM HD1 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adam HETNAM 2 HD1 antyl]-2-propylsulfanyl-pyridine-3-carboxamide FORMUL HD1 C24 H36 N4 O2 S1 RESIDUE HD2 65 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 C8 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 C27 H7 CONECT C8 4 C3 C9 C12 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT C13 3 C2 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C21 H16 CONECT C17 4 C16 C18 C25 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C16 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 O26 CONECT C24 4 C19 C23 H241 H242 CONECT C25 4 C17 C23 H251 H252 CONECT O26 2 C23 H26 CONECT C27 4 N7 C28 C31 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 C27 O30 H311 H312 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H27 1 C27 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 END HET HD2 65 HETNAM HD2 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3 HETNAM 2 HD2 S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide FORMUL HD2 C24 H34 N4 O3 RESIDUE HDA 13 CONECT NA 3 C OB CB CONECT C 3 NA O HC CONECT O 1 C CONECT OB 2 NA HOB CONECT CB 4 NA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT HC 1 C CONECT HOB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 END HET HDA 13 HETNAM HDA HADACIDIN FORMUL HDA C3 H5 N1 O4 RESIDUE HDB 34 CONECT C01 3 C02 C06 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 N09 H071 H072 CONECT B 3 C04 O13 O14 CONECT N09 3 C07 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT O13 2 B C15 CONECT O14 2 B C16 CONECT C15 4 O13 C16 C17 H15 CONECT C16 4 O14 C15 H161 H162 CONECT C17 4 C15 O18 H171 H172 CONECT O18 2 C17 H18 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 END HET HDB 34 HETNAM HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BEN HETNAM 2 HDB ZYL)GUANIDINE FORMUL HDB C11 H16 B1 N3 O3 RESIDUE HDC 114 CONECT OAP 2 CAP H10 CONECT CAP 4 OAP C9P CBP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O2' C4' H3' CONECT O2' 2 C3' H2' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' H101 H102 H103 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2 CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT C2B 4 C1B O2B C3B H3 CONECT O2B 2 C2B H4 CONECT C3B 4 C4B C2B O3B H5 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O9A O8A O7A CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O7A 2 P3B HO7 CONECT H10 1 OAP CONECT H1 1 CAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H2' 1 O2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP xxCONECT HO5 1 O5A xxCONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H8 1 C8A CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H3 1 C2B CONECT H4 1 O2B CONECT H5 1 C3B xxCONECT HO8 1 O8A xxCONECT HO7 1 O7A END HET HDC 114 HETSYN HDC 3R-HYDROXYDECANOYL-COA HETNAM HDC 3R-HYDROXYDECANOYL-COENZYME A FORMUL HDC C31 H54 N7 O18 P3 S1 RESIDUE HDD 76 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 4 C1D C3D CMD OND CONECT C3D 4 C2D C4D CAD O1D CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 C3D CGD CONECT O2D 1 CGD CONECT OND 2 C2D HND CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HND 1 OND END HET HDD 76 HETSYN HDD HEME HETNAM HDD CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE FORMUL HDD C34 H32 Fe1 N4 O5 RESIDUE HDE 82 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 C2A CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 4 C1A O1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD H38 CONECT C3A 4 C2A C4A CMA ONA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 4 C3B CBB HAB HABA CONECT CAC 4 C3C CBC HAC HACA CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT CBC 4 CAC HBC HBCA HBCB CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 4 C1C C4B HHC HHCA CONECT CHD 4 C1D C4C HHD HHDA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT ONA 2 C3A HONA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHCA 1 CHC CONECT HHD 1 CHD CONECT HHDA 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HONA 1 ONA CONECT H38 1 O2D END HET HDE 82 HETNAM HDE CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S FORMUL HDE C34 H38 Fe1 N4 O5 RESIDUE HDF 43 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C10 CONECT C5 3 C4A C5A H5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET HDF 43 HETNAM HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZ HETNAM 2 HDF AISOALLOXAZINE FORMUL HDF C16 H17 N3 O7 RESIDUE HDI 30 CONECT C12 4 O4 H121 H122 H123 CONECT C11 3 O3 O4 C10 CONECT O3 1 C11 CONECT O4 2 C12 C11 CONECT C10 4 C11 C9 H101 H102 CONECT N1 2 O2 C7 CONECT O2 2 N1 C9 CONECT C9 4 C10 O2 C8 HC9 CONECT C8 4 C9 C7 HC81 HC82 CONECT C7 3 N1 C8 C6 CONECT O1 2 C3 HO1 CONECT C5 3 C6 C4 HC5 CONECT C6 3 C7 C5 C1 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 O1 C2 C4 CONECT C4 3 C5 C3 HC4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC9 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HO1 1 O1 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 END HET HDI 30 HETNAM HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID HETNAM 2 HDI METHYL ESTER FORMUL HDI C12 H13 N1 O4 RESIDUE HDL 22 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 N6 CONECT O5 1 C5 CONECT N6 3 C5 O6 H8 CONECT O6 2 N6 H9 CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H8 1 N6 CONECT H9 1 O6 END HET HDL 22 HETSYN HDL D-arabinohydroxamate HETNAM HDL D-arabinohydroxamic acid FORMUL HDL C5 H9 N1 O7 RESIDUE HDM 81 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT C1A 3 NA C2A CHA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HP71 HP72 CONECT CBA 4 CAA CGA HP73 HP74 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA CSA CONECT CSA 4 O2A HSA1 HSA2 HSA3 CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HM81 HM82 HM83 CONECT C4A 3 NA C3A CHB CONECT CHB 3 C4A C1B HDM CONECT C1B 3 CHB NB C2B CONECT NB 3 FE C1B C4B CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HM11 HM12 HM13 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB HV2A CONECT CBB 3 CAB HV2C HV2T CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HAM CONECT C1C 3 CHC NC C2C CONECT NC 3 FE C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HM31 HM32 HM33 CONECT C3C 3 C2C CAC C4C CONECT CAC 3 C3C CBC HV4A CONECT CBC 3 CAC HV4C HV4T CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HBM CONECT C1D 3 CHD ND C2D CONECT ND 3 FE C1D C4D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HM51 HM52 HM53 CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D CHA CONECT CHA 3 C1A C4D HGM CONECT CAD 4 C3D CBD HP61 HP62 CONECT CBD 4 CAD CGD HP63 HP64 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CSD CONECT CSD 4 O2D HSD1 HSD2 HSD3 CONECT HP71 1 CAA CONECT HP72 1 CAA CONECT HP73 1 CBA CONECT HP74 1 CBA CONECT HSA1 1 CSA CONECT HSA2 1 CSA CONECT HSA3 1 CSA CONECT HM81 1 CMA CONECT HM82 1 CMA CONECT HM83 1 CMA CONECT HDM 1 CHB CONECT HM11 1 CMB CONECT HM12 1 CMB CONECT HM13 1 CMB CONECT HV2A 1 CAB CONECT HV2C 1 CBB CONECT HV2T 1 CBB CONECT HAM 1 CHC CONECT HM31 1 CMC CONECT HM32 1 CMC CONECT HM33 1 CMC CONECT HV4A 1 CAC CONECT HV4C 1 CBC CONECT HV4T 1 CBC CONECT HBM 1 CHD CONECT HM51 1 CMD CONECT HM52 1 CMD CONECT HM53 1 CMD CONECT HGM 1 CHA CONECT HP61 1 CAD CONECT HP62 1 CAD CONECT HP63 1 CBD CONECT HP64 1 CBD CONECT HSD1 1 CSD CONECT HSD2 1 CSD CONECT HSD3 1 CSD END HET HDM 81 HETNAM HDM DIMETHYL PROPIONATE ESTER HEME FORMUL HDM C36 H36 Fe1 N4 O4 RESIDUE HDN 7 CONECT N1 2 N2 HN1 CONECT N2 2 N1 C1 CONECT C1 4 N2 H11 H12 H13 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HDN 7 HETNAM HDN METHYLHYDRAZINE FORMUL HDN C1 H4 N2 RESIDUE HDP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5B CONECT C5B 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5B C3' C5' H4' CONECT C1' 4 N1 C2' C6' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H51 H52 H53 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5'1 1 C5B CONECT H5'' 1 C5B CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H6' 1 C6' xxCONECT HOP3 1 OP3 END HET HDP 39 HETNAM HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYR HETNAM 2 HDP IMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PH HETNAM 3 HDP OSPHATE FORMUL HDP C12 H17 N2 O7 P1 RESIDUE HDS 54 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOS3 1 O3S END HET HDS 54 HETNAM HDS 1-HEXADECANOSULFONIC ACID FORMUL HDS C16 H34 O3 S1 RESIDUE HDT 40 CONECT C22 3 C17 C21 H22 CONECT N1 3 C2 C6 C9 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 C5 N7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 N15 CONECT C9 3 N1 C10 C8 CONECT C8 3 C9 N7 H8 CONECT C12 3 C11 N13 H12 CONECT C17 3 C22 C18 N16 CONECT C14 3 N15 N16 N13 CONECT N15 2 C10 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 S23 C21 CONECT O26 1 S23 CONECT S23 4 C20 O26 O25 N24 CONECT O25 1 S23 CONECT N24 3 S23 H241 H242 CONECT C21 3 C22 C20 H21 CONECT N16 3 C17 C14 H16 CONECT N13 2 C12 C14 CONECT N7 2 C6 C8 CONECT H22 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H21 1 C21 CONECT H16 1 N16 END HET HDT 40 HETNAM HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BE HETNAM 2 HDT NZENESULFONAMIDE FORMUL HDT C17 H14 N6 O2 S1 RESIDUE HDU 33 CONECT O20 1 C18 CONECT C18 3 O20 C19 N17 CONECT C19 4 C18 H191 H192 H193 CONECT N17 3 C18 C15 H17 CONECT C15 3 N17 N16 N14 CONECT N16 2 C15 C11 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 N16 C12 C7 CONECT C7 3 C11 N6 C9 CONECT N6 3 C7 C5 C1 CONECT C5 3 N6 N8 C4 CONECT N8 2 C5 C9 CONECT C9 3 C7 N8 C10 CONECT C10 4 C9 H101 H102 H103 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 N6 C2 H1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET HDU 33 HETNAM HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL HETNAM 2 HDU ]ACETAMIDE FORMUL HDU C14 H13 N5 O1 RESIDUE HDX 33 CONECT OAA 1 CAO CONECT OAB 2 PAS H10 CONECT OAC 2 PAT H11 CONECT OAD 2 CAQ HOAD CONECT OAE 1 PAS CONECT OAF 2 PAS H12 CONECT OAG 2 PAT H13 CONECT OAH 1 PAT CONECT CAI 3 CAJ CAP HAI CONECT CAJ 3 CAI NAR HAJ CONECT CAK 4 CAL OAN HAK HAKA CONECT CAL 4 CAK CAP HAL HALA CONECT CAM 4 NAR PAS HAM HAMA CONECT OAN 2 CAK PAT CONECT CAO 3 OAA CAQ NAR CONECT CAP 3 CAI CAL CAQ CONECT CAQ 3 OAD CAO CAP CONECT NAR 3 CAJ CAM CAO CONECT PAS 4 OAB OAE OAF CAM CONECT PAT 4 OAC OAG OAH OAN CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM xxCONECT H10 1 OAB xxCONECT H11 1 OAC xxCONECT H12 1 OAF xxCONECT H13 1 OAG END HET HDX 33 HETNAM HDX ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H HETNAM 2 HDX )-yl}methyl)phosphonic acid FORMUL HDX C8 H13 N1 O9 P2 RESIDUE HDY 57 CONECT C10 4 C9 H101 H102 H103 CONECT C9 3 C10 N8 C7 CONECT N8 2 C9 C5 CONECT C5 3 N8 C4 N6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT N6 3 C5 C1 C7 CONECT C1 3 C2 N6 H1 CONECT C7 3 C9 N6 C11 CONECT C11 3 C7 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT N16 2 C11 C15 CONECT C15 3 N14 N16 N17 CONECT N17 3 C15 C18 H17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 O24 CONECT O24 2 C21 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 O31 C27 H26 CONECT O31 2 C26 H31 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C30 C29 CONECT C30 4 N28 H301 H302 H303 CONECT C29 4 N28 H291 H292 H293 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H31 1 O31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET HDY 57 HETNAM HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRID HETNAM 2 HDY IN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL FORMUL HDY C23 H26 N6 O2 RESIDUE HDZ 2 CONECT N6A 1 N6B CONECT N6B 1 N6A END HET HDZ 2 HETNAM HDZ NITROGEN MOLECULE FORMUL HDZ N2 RESIDUE HE0 57 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C24 C25 CONECT C3 4 C2 N4 C26 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 N8 H6 CONECT C7 3 C6 O29 H7 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO18 CONECT N19 3 C15 C20 HN19 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 N23 H22 H22A CONECT N23 3 C22 HN23 HN2A CONECT C24 4 C2 H24 H24A H24B CONECT C25 4 C2 H25 H25A H25B CONECT C26 3 C3 O27 O28 CONECT O27 2 C26 HO27 CONECT O28 1 C26 CONECT O29 1 C7 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT HO18 1 O18 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO27 1 O27 END HET HE0 57 HETSYN HE0 Penicillin analog, bound/open form HETNAM HE0 (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexan HETNAM 2 HE0 oyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4- HETNAM 3 HE0 carboxylic acid FORMUL HE0 C17 H28 N4 O7 S1 RESIDUE HE1 29 CONECT P1 4 O1 O2 O3 C1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C1 3 P1 C2 H1 CONECT C2 3 C1 C4 H2 CONECT C3 4 C4 S1 H31 H32 CONECT C4 4 C2 C3 H41 H42 CONECT S1 2 C3 C8 CONECT OH 2 C7 HO7 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 OH C6 C8 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 OH CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 END HET HE1 29 HETNAM HE1 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID FORMUL HE1 C10 H13 O4 P1 S1 RESIDUE HE2 21 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAF HAG1 HAG2 CONECT CAF 4 CAG CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET HE2 21 HETNAM HE2 HEXAN-1-OL FORMUL HE2 C6 H14 O1 RESIDUE HE3 51 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C9 O9 C2 H8 CONECT O9 2 C8 HO9 CONECT C2 4 C8 N4' N3 S1 CONECT N4' 3 C2 C4' H4' CONECT C4' 3 N4' N3' C5' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' H6' CONECT C5' 3 C4' C6' C7' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C2 C7' C4 CONECT C4 3 N3 CM4 C5 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C5 3 C4 C6 S1 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O2A O3A O1A CONECT O2A 2 PA H2A CONECT O3A 1 PA CONECT O1A 2 PA PB CONECT PB 4 O1A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT S1 2 C2 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H4' 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B xxCONECT H2B 1 O2B END HET HE3 51 HETSYN HE3 2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DI HETSYN 2 HE3 HYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8 HETSYN 3 HE3 -YL}ETHYL TRIHYDROGEN DIPHOSPHATE HETNAM HE3 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE FORMUL HE3 C14 H22 N4 O8 P2 S1 RESIDUE HE4 24 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 4 CAG CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET HE4 24 HETNAM HE4 HEPTAN-1-OL FORMUL HE4 C7 H16 O1 RESIDUE HE5 75 CONECT O1A 1 CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 2 CGA C40 CONECT C40 4 O2A H401 H402 H403 CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT C2A 3 CAA C1A C3A CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A ZN CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CAB C4B H3B CONECT CAB 4 C3B HAB1 HAB2 HAB3 CONECT NB 3 C1B ZN C4B CONECT ZN 4 NA NB ND NC CONECT ND 3 ZN C4D C1D CONECT C4D 3 CHA ND C3D CONECT C4B 3 C3B NB CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C HAC1 HAC2 HAC3 CONECT NC 3 ZN C1C C4C CONECT C4C 3 C3C NC CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD C41 CONECT C41 4 O2D H411 H412 H413 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET HE5 75 HETSYN HE5 ZND-DME HETNAM HE5 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER FORMUL HE5 C32 H34 N4 O4 Zn1 RESIDUE HE6 61 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4B HHA CONECT C4D 3 ND CHC C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4C HHB CONECT C4A 3 NA CHD C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C4D C1C HHC CONECT C4B 3 NB CHA C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C4A C1D HHD CONECT C4C 3 NC CHB C3C CONECT C2A 3 C1A CMA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT C3A 3 C4A C2A CAA CONECT CAA 3 C3A O1A O2A CONECT O1A 1 CAA CONECT O2A 2 CAA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CNB CONECT CNB 4 C3B HNB1 HNB2 HNB3 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CNC CONECT CNC 4 C3C HNC1 HNC2 HNC3 CONECT C2D 3 C1D C3D CAD CONECT CMD 4 C3D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CMD CONECT CAD 3 C2D O1D O2D CONECT O1D 1 CAD CONECT O2D 2 CAD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HNB1 1 CNB CONECT HNB2 1 CNB CONECT HNB3 1 CNB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HNC1 1 CNC CONECT HNC2 1 CNC CONECT HNC3 1 CNC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT H2D 1 O2D END HET HE6 61 HETNAM HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN FORMUL HE6 C28 H24 Fe1 N4 O4 RESIDUE HE7 55 CONECT OAB 1 CAR CONECT CAR 3 OAB OAC CAI CONECT OAC 2 CAR HOAC CONECT CAI 4 CAR CAK HAI1 HAI2 CONECT CAK 4 CAI CAV HAK1 HAK2 CONECT CAV 3 CAK OAE OAQ CONECT OAE 1 CAV CONECT OAQ 2 CAV CAW CONECT CAW 4 OAQ CBA CAM HAW CONECT CBA 4 CAW CAA CAZ CAP CONECT CAA 4 CBA HAA1 HAA2 HAA3 CONECT CAM 4 CAW CAO HAM1 HAM2 CONECT CAO 4 CAM CAZ HAO1 HAO2 CONECT CAZ 4 CBA CAO CAY HAZ CONECT CAY 4 CAZ CAX CAL HAY CONECT CAX 4 CAY CAN CAU HAX CONECT CAN 4 CAX CAP HAN1 HAN2 CONECT CAP 4 CBA CAN HAP1 HAP2 CONECT CAL 4 CAY CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAT HAJ1 HAJ2 CONECT CAT 3 CAJ CAU CAH CONECT CAU 3 CAX CAT CAG CONECT CAH 3 CAT CAS HAH CONECT CAS 3 CAH OAD CAF CONECT OAD 2 CAS HOAD CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAU CAF HAG CONECT HOAC 1 OAC CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET HE7 55 HETSYN HE7 1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate HETSYN 2 HE7 ; (17beta-Estradiol)-17-hemisuccinate HETNAM HE7 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17- HETNAM 2 HE7 yl]oxy}-4-oxobutanoic acid FORMUL HE7 C22 H28 O5 RESIDUE HEA 116 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 3 C3A OMA HMA CONECT OMA 1 CMA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HEA 116 HETNAM HEA HEME-A FORMUL HEA C49 H56 Fe1 N4 O6 RESIDUE HEB 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEB 77 HETSYN HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CO HETSYN 2 HEB NTAINING FE) HETNAM HEB HEME B/C FORMUL HEB C34 H34 Fe1 N4 O4 RESIDUE HEC 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEC 77 HETNAM HEC HEME C FORMUL HEC C34 H34 Fe1 N4 O4 RESIDUE HED 18 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 S4 CONECT S4 2 S3 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET HED 18 HETNAM HED 2-HYDROXYETHYL DISULFIDE FORMUL HED C4 H10 O2 S2 RESIDUE HEE 31 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P C1' CONECT O3P 2 P HOP3 CONECT C1' 4 O2P C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 xxCONECT HOP3 1 O3P CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET HEE 31 HETNAM HEE N-HEXYLPHOSPHONATE ETHYL ESTER FORMUL HEE C8 H19 O3 P1 RESIDUE HEF 37 CONECT N1 3 C2 C6 CM CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 S' CONECT CM5 4 C5 HM51 HM52 HM53 CONECT CM 4 N1 OM HM1 HM2 CONECT OM 2 CM CE1 CONECT CE1 4 OM CE2 HE11 HE12 CONECT CE2 4 CE1 OE HE21 HE22 CONECT OE 2 CE2 HOE CONECT S' 2 C6 C1' CONECT C1' 3 S' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN3 1 N3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HOE 1 OE CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HEF 37 HETNAM HEF 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE FORMUL HEF C14 H16 N2 O4 S1 RESIDUE HEG 75 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEG 75 HETNAM HEG PROTOPORPHYRIN IX CONTAINING MG FORMUL HEG C34 H32 Mg1 N4 O4 2+ RESIDUE HEH 106 CONECT CCB 3 O1 C4A CCA CONECT O1 2 CCB C2 CONECT C2 3 O1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 CCB C4 C5 CONECT C5 3 C4A C13 C6 CONECT C13 4 C5 HMA1 HMA2 HMA3 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 CCA CONECT C7 3 C6A O7C C7A CONECT O7C 1 C7 CONECT C7A 3 C7 C8 CBA CONECT C8 3 C7A C9 C6E CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C6F CONECT C11 3 C10 O11 CBA CONECT O11 2 C11 H11D CONECT CBA 3 C7A C11 C12 CONECT CCA 3 CCB C6A C12 CONECT C12 3 CBA CCA OCC CONECT OCC 1 C12 CONECT C6E 4 C8 O1E C5E HE6' CONECT O1E 2 C6E C2E CONECT C2E 4 O1E C1X C3E HE2' CONECT C1X 4 C2E HM11 HM12 HM13 CONECT C3E 4 C2E O3E C4E HE3' CONECT O3E 2 C3E H3E CONECT C4E 4 C3E N4E C5E HE4' CONECT N4E 4 C4E C2X C3X HNE CONECT C2X 4 N4E HG21 HG22 HG23 CONECT C3X 4 N4E HG31 HG32 HG33 CONECT C5E 4 C6E C4E H5E HE5' CONECT C6F 4 C10 O1F C5F HF6' CONECT O1F 2 C6F C2F CONECT C2F 4 O1F C1A C3F HF2' CONECT C1A 4 C2F HM71 HM72 HM73 CONECT C3F 4 C2F O3F C4F HF3' CONECT O3F 2 C3F H3F CONECT C4F 4 C3F N4F C1C C5F CONECT N4F 4 C4F C5X C1B HNF CONECT C5X 4 N4F HK51 HK52 HK53 CONECT C1B 4 N4F HK61 HK62 HK63 CONECT C1C 4 C4F HM41 HM42 HM43 CONECT C5F 4 C6F C4F H5F HF5' CONECT C14 4 C2 O14 C15 C16 CONECT O14 2 C14 C16 CONECT C15 4 C14 HMB1 HMB2 HMB3 CONECT C16 4 C14 O14 C17 H16 CONECT C17 4 C16 O17 C18 H17 CONECT O17 2 C17 C18 CONECT C18 4 C17 O17 C19 H18 CONECT C19 4 C18 HMC1 HMC2 HMC3 CONECT H3 1 C3 CONECT HMA1 1 C13 CONECT HMA2 1 C13 CONECT HMA3 1 C13 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11D 1 O11 CONECT HE6' 1 C6E CONECT HE2' 1 C2E CONECT HM11 1 C1X CONECT HM12 1 C1X CONECT HM13 1 C1X CONECT HE3' 1 C3E CONECT H3E 1 O3E CONECT HE4' 1 C4E CONECT HNE 1 N4E CONECT HG21 1 C2X CONECT HG22 1 C2X CONECT HG23 1 C2X CONECT HG31 1 C3X CONECT HG32 1 C3X CONECT HG33 1 C3X CONECT H5E 1 C5E CONECT HE5' 1 C5E CONECT HF6' 1 C6F CONECT HF2' 1 C2F CONECT HM71 1 C1A CONECT HM72 1 C1A CONECT HM73 1 C1A CONECT HF3' 1 C3F CONECT H3F 1 O3F CONECT HNF 1 N4F CONECT HK51 1 C5X CONECT HK52 1 C5X CONECT HK53 1 C5X CONECT HK61 1 C1B CONECT HK62 1 C1B CONECT HK63 1 C1B CONECT HM41 1 C1C CONECT HM42 1 C1C CONECT HM43 1 C1C CONECT H5F 1 C5F CONECT HF5' 1 C5F CONECT HMB1 1 C15 CONECT HMB2 1 C15 CONECT HMB3 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HMC1 1 C19 CONECT HMC2 1 C19 CONECT HMC3 1 C19 END HET HEH 106 HETNAM HEH HEDAMYCIN FORMUL HEH C41 H52 N2 O11 2+ RESIDUE HEL 54 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C24 C25 CONECT C3 4 C2 N4 C26 H3 CONECT N4 3 C3 C5 C7 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 N8 H6 CONECT C7 3 N4 C6 O29 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 1 C16 CONECT N19 3 C15 C20 H19 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 N23 H221 H222 CONECT N23 4 C22 H231 H232 H233 CONECT C24 4 C2 H241 H242 H243 CONECT C25 4 C2 H251 H252 H253 CONECT C26 3 C3 O27 O28 CONECT O27 1 C26 CONECT O28 1 C26 CONECT O29 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H233 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET HEL 54 HETNAM HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTAN HETNAM 2 HEL OYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0 HETNAM 3 HEL ]HEPTANE-2-CARBOXYLATE FORMUL HEL C17 H25 N4 O7 S1 1- RESIDUE HEM 75 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBBA CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC HMCA HMCB CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBCA CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD HMDA HMDB CONECT CAD 4 C3D CBD HAD HADA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT NA 3 C1A C4A FE CONECT NB 3 C1B C4B FE CONECT NC 3 C1C C4C FE CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT H2A 1 O2A CONECT H2D 1 O2D CONECT HHA 1 CHA END HET HEM 75 HETSYN HEM HEME HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE FORMUL HEM C34 H32 Fe1 N4 O4 RESIDUE HEN 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HP1O CONECT OP2 1 P CONECT OP3 2 P HP3O CONECT N4A 2 C4A CAI CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC H2BO CONECT O3B 1 CBC CONECT CBI 3 CAI CGI HBIC CONECT CGI 3 CBI CEI HGIC CONECT CEI 4 CGI PG HCE1 HCEC CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 2 PG HG1O CONECT OG2 2 PG HG2O CONECT OG3 1 PG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HC6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP1O 1 OP1 xxCONECT HP3O 1 OP3 CONECT H2BO 1 O2B CONECT HBIC 1 CBI CONECT HGIC 1 CGI CONECT HCE1 1 CEI CONECT HCEC 1 CEI xxCONECT HG1O 1 OG1 xxCONECT HG2O 1 OG2 END HET HEN 45 HETNAM HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 HEN LMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID FORMUL HEN C13 H18 N2 O10 P2 RESIDUE HEO 117 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HA1 HA2 HA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HA1 1 CMA CONECT HA2 1 CMA CONECT HA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HEO 117 HETNAM HEO HEME O FORMUL HEO C49 H58 Fe1 N4 O5 2+ RESIDUE HEP 45 CONECT C1 4 C2 N1 P H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O3P CONECT C12 3 C14 O4 N1 CONECT C13 4 C14 C15 H131 H132 CONECT C14 4 C12 C13 H141 H142 CONECT C15 3 C13 O5 O6 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C11 P CONECT O4 1 C12 CONECT O5 1 C15 CONECT O6 2 C15 HO6 CONECT N1 3 C1 C12 HN1 CONECT P 4 C1 O1P O2P O3P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 xxCONECT HOP2 1 O2P CONECT HO6 1 O6 CONECT HN1 1 N1 END HET HEP 45 HETNAM HEP PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE FORMUL HEP C15 H22 N1 O6 P1 RESIDUE HEQ 96 CONECT C32 4 C1 H321 H322 H323 CONECT C1 4 C32 C31 C2 C6 CONECT C31 4 C1 H311 H312 H313 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C33 C6 CONECT C33 4 C5 H331 H332 H333 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 C34 C10 CONECT C34 4 C9 H341 H342 H343 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C35 C14 CONECT C35 4 C13 H351 H352 H353 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H361 H362 H363 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C37 C23 CONECT C37 4 C22 H371 H372 H373 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C38 C27 CONECT C38 4 C26 H381 H382 H383 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 C40 C39 CONECT C40 4 C30 H401 H402 H403 CONECT C39 4 C30 H391 H392 H393 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET HEQ 96 HETSYN HEQ 3-HYDROXYECHINENONE HETNAM HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,1 HETNAM 2 HEQ 2,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAEN HETNAM 3 HEQ YL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE FORMUL HEQ C40 H54 O2 RESIDUE HES 77 CONECT ZN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 ZN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 ZN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 ZN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 ZN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HES 77 HETNAM HES ZINC SUBSTITUTED HEME C FORMUL HES C34 H34 N4 O4 Zn1 RESIDUE HET 64 CONECT N9A 3 C8A C4A C1A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A CR1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A CS1 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C1A 4 N9A CT0 H1A1 H1A2 CONECT CT0 4 C1A CT1 HT01 HT02 CONECT CT1 3 CT0 CT2 CT6 CONECT CT2 3 CT1 CT3 HT2 CONECT CT3 3 CT2 CT4 HT3 CONECT CT4 3 CT3 CT5 HT4 CONECT CT5 3 CT4 CT6 OH CONECT CT6 3 CT1 CT5 HT6 CONECT OH 2 CT5 HOH CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 CA2 CA3 CONECT OA1 1 PA CONECT CA2 4 PA HA21 HA22 HA23 CONECT CA3 4 PA HA31 HA32 HA33 CONECT CS1 4 C2A CS2 CS5 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 CS3 CS5 HS41 HS42 CONECT CS5 4 CS1 CS4 HS51 HS52 CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT HT01 1 CT0 CONECT HT02 1 CT0 CONECT HT2 1 CT2 CONECT HT3 1 CT3 CONECT HT4 1 CT4 CONECT HT6 1 CT6 CONECT HOH 1 OH CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS41 1 CS4 CONECT HS42 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 END HET HET 64 HETNAM HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AM HETNAM 2 HET INO}-9H-PURIN-9-YL)ETHYL]PHENOL FORMUL HET C26 H30 N5 O2 P1 RESIDUE HEU 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 H9 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 O9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET HEU 40 HETNAM HEU 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL HEU C11 H17 N2 O9 P1 RESIDUE HEV 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 3 C2B CM2 HMB CONECT CM1 3 CMC HM11 HM12 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 3 CM1 C2C HMC CONECT CM2 3 CMB HM21 HM22 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB 1 CMB CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEV 77 HETSYN HEV 1,3-DEDIMETHYL-1,3-DIVINYL HEME HETNAM HEV 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC HETNAM 2 HEV ACID FERROUS COMPLEX FORMUL HEV C36 H32 Fe1 N4 O4 RESIDUE HEX 20 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET HEX 20 HETNAM HEX HEXANE FORMUL HEX C6 H14 RESIDUE HEY 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT N4A 3 C4A CAI H4A CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC H2B CONECT O3B 1 CBC CONECT CBI 3 CAI CGI HBI CONECT CGI 4 CBI CEI HGI1 HGI2 CONECT CEI 4 CGI PG HEI1 HEI2 CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 1 PG CONECT OG2 2 PG HG2 CONECT OG3 2 PG HG3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT H4A 1 N4A CONECT H2B 1 O2B CONECT HBI 1 CBI CONECT HGI1 1 CGI CONECT HGI2 1 CGI CONECT HEI1 1 CEI CONECT HEI2 1 CEI xxCONECT HG2 1 OG2 xxCONECT HG3 1 OG3 END HET HEY 47 HETNAM HEY (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 HEY RIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID FORMUL HEY C13 H20 N2 O10 P2 RESIDUE HEZ 22 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET HEZ 22 HETNAM HEZ HEXANE-1,6-DIOL FORMUL HEZ C6 H14 O2 RESIDUE HF1 29 CONECT P1 4 O3 O1 O2 C1 CONECT O3 1 P1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT C2 3 C4 C1 H2 CONECT C3 4 S1 C4 H31 H32 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 S1 CONECT C7 3 C8 OH C6 CONECT OH 2 C7 HO7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C9 C5 F CONECT F 1 C10 CONECT S1 2 C3 C8 CONECT C4 4 C2 C3 H41 H42 CONECT C1 3 P1 C2 H1 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT HO7 1 OH CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 END HET HF1 29 HETNAM HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL HF1 C10 H12 F1 O4 P1 S1 RESIDUE HF2 22 CONECT C 3 O CA O3 CONECT O 1 C CONECT CA 4 C OA CB HA CONECT OA 2 CA HOA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT O3 2 C H10 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H10 1 O3 END HET HF2 22 HETNAM HF2 (2R)-2-hydroxy-3-phenylpropanoic acid FORMUL HF2 C9 H10 O3 RESIDUE HF3 26 CONECT OB3 2 HFB HB31 CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT O00 3 HFA HFB HFC CONECT OAB 2 HFA HFB CONECT OAC 2 HFA HFC CONECT OA2 2 HFA HA21 CONECT OA1 2 HFA HA11 CONECT OBC 2 HFB HFC CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 HFA P CONECT O2 2 HFB P CONECT O3 2 HFC P CONECT O4 1 P CONECT HB31 1 OB3 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HA21 1 OA2 CONECT HA11 1 OA1 CONECT HC11 1 OC1 CONECT HC21 1 OC2 END HET HF3 26 HETNAM HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3 FORMUL HF3 H7 Hf3 O15 P1 RESIDUE HF5 38 CONECT OBD 2 HFB HFD CONECT O00 3 HFA HFB HFC CONECT OAB 2 HFA HFB CONECT OAC 2 HFA HFC CONECT OAD 2 HFA HFD CONECT OAE 2 HFA HFE CONECT OA1 2 HFA HA11 CONECT OBC 2 HFB HFC CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT OB3 2 HFB HB31 CONECT OCD 2 HFC HFD CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT ODE 2 HFD HFE CONECT OD1 2 HFD HD11 CONECT OD2 2 HFD HD21 CONECT OE1 2 HFE HE11 CONECT OE2 2 HFE HE21 CONECT OE3 2 HFE HE31 CONECT OE4 2 HFE HE41 CONECT HA11 1 OA1 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HB31 1 OB3 CONECT HC11 1 OC1 CONECT HC21 1 OC2 CONECT HD11 1 OD1 CONECT HD21 1 OD2 CONECT HE11 1 OE1 CONECT HE21 1 OE2 CONECT HE31 1 OE3 CONECT HE41 1 OE4 END HET HF5 38 HETNAM HF5 HF OXO CLUSTER HF5 FORMUL HF5 H12 Hf5 O21 RESIDUE HFA 22 CONECT OA 2 CA HOA CONECT CA 4 OA C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HOA 1 OA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET HFA 22 HETNAM HFA ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID FORMUL HFA C9 H10 O3 RESIDUE HFB 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET HFB 12 HETNAM HFB hexafluorobenzene FORMUL HFB C6 F6 RESIDUE HFG 41 CONECT O4' 1 C21 CONECT C21 3 O4' C3' C1' CONECT C3' 4 C21 C2' H1 H2 CONECT C2' 4 C3' N1' C39 H3 CONECT N1' 3 C2' C6' H4 CONECT C6' 4 N1' C5' H6 H7 CONECT C5' 4 C6' C4' H8 H9 CONECT C4' 4 C5' C39 H10 H11 CONECT C39 4 C2' C4' O7' H12 CONECT O7' 2 C39 H13 CONECT C1' 4 C21 N3 H14 H15 CONECT N3 3 C1' C4 C2 CONECT C4 3 N3 O11 C10 CONECT O11 1 C4 CONECT C10 3 C4 C5 C9 CONECT C5 3 C10 C6 H16 CONECT C2 3 N3 N1 H17 CONECT N1 2 C2 C9 CONECT C9 3 C10 N1 C8 CONECT C8 3 C9 C7 H18 CONECT C7 3 C8 BR1 C6 CONECT BR1 1 C7 CONECT C6 3 C5 C7 CL1 CONECT CL1 1 C6 CONECT H1 1 C3' CONECT H2 1 C3' CONECT H3 1 C2' CONECT H4 1 N1' CONECT H6 1 C6' CONECT H7 1 C6' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C4' CONECT H11 1 C4' CONECT H12 1 C39 CONECT H13 1 O7' CONECT H14 1 C1' CONECT H15 1 C1' CONECT H16 1 C5 CONECT H17 1 C2 CONECT H18 1 C8 END HET HFG 41 HETSYN HFG Halofuginone HETNAM HFG 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl] HETNAM 2 HFG -2-oxopropyl}quinazolin-4(3H)-one FORMUL HFG C16 H17 Br1 Cl1 N3 O3 RESIDUE HFL 27 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O8 CONECT O7 2 C1 H7 CONECT O8 2 C6 H8 CONECT O9 2 C2 C15 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 O13 O14 H12 CONECT O13 2 C12 H13 CONECT O14 2 C12 H14 CONECT C15 4 O9 H151 H152 H153 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HFL 27 HETNAM HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL FORMUL HFL C10 H12 O5 RESIDUE HFM 75 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OAB HAB CONECT OAB 2 CAB HOB CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 4 C2C C4C CAC H3C3 CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HOB 1 OAB CONECT H3C3 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HFM 75 HETNAM HFM 2-FORMYL-PROTOPORPHRYN IX FORMUL HFM C33 H32 Fe1 N4 O5 RESIDUE HFP 53 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3P 2 P HO3 CONECT C1 4 P O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 xxCONECT HO2 1 O2P xxCONECT HO3 1 O3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HFP 53 HETNAM HFP ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID FORMUL HFP C15 H33 O4 P1 RESIDUE HFS 38 CONECT O1 2 C1 HO1 CONECT C1 3 O1 N1 C9 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C4 C8 CONECT S1 4 C5 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C10 C14 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 C13 HN3 CONECT C13 4 N3 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET HFS 38 HETSYN HFS HYDROXYFASUDIL HETNAM HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE FORMUL HFS C14 H17 N3 O3 S1 RESIDUE HFT 31 CONECT F1 1 C7 CONECT C7 4 F1 F2 F3 C3 CONECT F2 1 C7 CONECT F3 1 C7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 O2 O1 CONECT O2 1 N1 CONECT O1 1 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 N9 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C13 O11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT O11 2 C11 H11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 O11 END HET HFT 31 HETSYN HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL HETSYN 2 HFT )PROPANAMIDE; HYDROXYNIPHTHOLIDE HETNAM HFT HYDROXYFLUTAMIDE FORMUL HFT C11 H11 F3 N2 O4 RESIDUE HFV 49 CONECT O20 1 C1 CONECT C1 3 O20 O19 C2 CONECT O19 2 C1 H19 CONECT C2 4 C1 N14 C3 H2 CONECT N14 3 C2 H141 H142 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 O15 N11 CONECT O15 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C13 3 C12 O18 N29 CONECT O18 1 C13 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 F24 F25 F26 CONECT F24 1 C37 CONECT F25 1 C37 CONECT F26 1 C37 CONECT C33 4 C32 F21 F23 F22 CONECT F21 1 C33 CONECT F23 1 C33 CONECT F22 1 C33 CONECT H19 1 O19 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H32 1 C32 END HET HFV 49 HETNAM HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3', HETNAM 2 HFV 3'-HEXAFLUOROVALINE FORMUL HFV C14 H19 F6 N3 O6 S1 RESIDUE HFZ 28 CONECT N01 3 S02 HN01 HN0A CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 S18 CONECT C08 3 C07 C09 N15 CONECT C09 3 C08 C10 H09 CONECT C10 3 C05 C09 C11 CONECT C11 4 C10 F12 F13 F14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C08 C16 HN15 CONECT C16 4 N15 N17 H16 H16A CONECT N17 3 C16 S18 HN17 CONECT S18 4 C07 N17 O19 O20 CONECT O19 1 S18 CONECT O20 1 S18 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 END HET HFZ 28 HETNAM HFZ 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazi HETNAM 2 HFZ ne-7-sulfonamide 1,1-dioxide FORMUL HFZ C8 H8 F3 N3 O4 S2 RESIDUE HG 1 END HET HG 1 HETNAM HG MERCURY (II) ION FORMUL HG Hg1 2+ RESIDUE HG1 61 CONECT CAO 4 CAJ CAU H1 H2 CONECT CAJ 4 CAO CAI H3 H4 CONECT CAI 4 CAJ CAK H5 H6 CONECT CAK 4 CAI CAP H7 H8 CONECT CAP 4 CAK CAU H9 H10 CONECT CAU 4 CAO CAP CAQ H11 CONECT CAQ 4 CAU CAL H12 H13 CONECT CAL 4 CAQ CAN H14 H15 CONECT CAN 4 CAL CAT H16 H17 CONECT CAT 3 CAN OAA NAZ CONECT OAA 1 CAT CONECT NAZ 3 CAT CAR CAS CONECT CAR 4 NAZ CAH H18 H19 CONECT CAH 4 CAR OAB H20 H21 CONECT OAB 2 CAH H22 CONECT CAS 4 NAZ CAW H23 H24 CONECT CAW 4 CAS H25 CAY OAE CONECT H25 1 CAW CONECT CAY 4 CAW OAG CAX H27 CONECT OAG 2 CAY H28 CONECT CAX 4 CAY OAF H29 C17 CONECT OAF 2 CAX H31 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAU CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAH CONECT H21 1 CAH CONECT H22 1 OAB CONECT H23 1 CAS CONECT H24 1 CAS CONECT OAE 2 CAW H26 CONECT H27 1 CAY CONECT H28 1 OAG CONECT H29 1 CAX CONECT C17 4 CAX C18 H30 O7 CONECT H31 1 OAF CONECT C18 4 C17 O6 H32 H33 CONECT O6 2 C18 H34 CONECT H30 1 C17 CONECT O7 2 C17 H35 CONECT H26 1 OAE CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 O6 CONECT H35 1 O7 END HET HG1 61 HETSYN HG1 C-HEGA-10 HETNAM HG1 1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy HETNAM 2 HG1 -D-glucitol FORMUL HG1 C18 H35 N1 O7 RESIDUE HG2 3 CONECT HG 2 BR1 BR2 CONECT BR1 1 HG CONECT BR2 1 HG END HET HG2 3 HETNAM HG2 DIBROMOMERCURY FORMUL HG2 Br2 Hg1 RESIDUE HG7 39 CONECT C 3 O CA N1A CONECT N 3 CA H2 H CONECT O 1 C CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2B CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 4 C N C1 HA CONECT N1A 3 C C2A HN1A CONECT C2A 4 N1A C3A H2A H2AA CONECT C3A 4 C2A C4A H3A H3AA CONECT C4A 4 C3A N5A H4A H4AA CONECT N5A 3 C4A C6A C7A CONECT C6A 4 N5A H6A H6AA H6AB CONECT C7A 4 N5A H7A H7AA H7AB CONECT H2 1 N CONECT H 1 N CONECT H2B 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HN1A 1 N1A CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H7AB 1 C7A END HET HG7 39 HETNAM HG7 (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyp HETNAM 2 HG7 henyl)ethanamide FORMUL HG7 C13 H21 N3 O2 RESIDUE HG9 60 CONECT C9 4 C12 C1 H91 H92 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 H11 H12 H13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 O44 CONECT H47 1 O47 CONECT H49 1 O49 CONECT H51 1 O51 CONECT H53 1 O53 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H63 1 O63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HG9 60 HETSYN HG9 HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE HETNAM HG9 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL FORMUL HG9 C17 H35 N1 O7 RESIDUE HGA 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD OZ2 HNE CONECT OZ2 2 NE2 HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE2 CONECT HOZ 1 OZ2 CONECT HXT 1 OXT END HET HGA 21 HETNAM HGA GLUTAMINE HYDROXAMATE FORMUL HGA C5 H10 N2 O4 RESIDUE HGB 17 CONECT C1 3 O1 O2 C2 CONECT C3 3 C5 C2 HC3 CONECT C5 3 C3 C7 HC5 CONECT C7 3 C5 HG C6 CONECT HG 2 C7 O3 CONECT C6 3 C7 C4 HC6 CONECT C4 3 C6 C2 HC4 CONECT O1 2 C1 HO11 CONECT O2 1 C1 CONECT O3 2 HG HO31 CONECT C2 3 C1 C3 C4 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC4 1 C4 CONECT HO11 1 O1 CONECT HO31 1 O3 END HET HGB 17 HETNAM HGB 4-(HYDROXYMERCURY)BENZOIC ACID FORMUL HGB C7 H6 Hg1 O3 RESIDUE HGC 5 CONECT HG 1 C1 CONECT C1 4 HG H1 H2 H3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET HGC 5 HETNAM HGC METHYL MERCURY ION FORMUL HGC C1 H3 Hg1 1+ RESIDUE HGF 49 CONECT N1 3 C3 C39 HN1 CONECT C3 3 N1 C4 C37 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C33 CONECT C6 3 C5 N8 H6 CONECT N8 2 C6 C9 CONECT C9 3 N8 C10 C12 CONECT C10 3 C4 C9 H10 CONECT C12 3 C9 C13 C19 CONECT C13 3 C12 N15 H13 CONECT N15 2 C13 C16 CONECT C16 3 N15 C18 H16 CONECT C18 3 C16 C19 O21 CONECT C19 3 C12 C18 H19 CONECT O21 2 C18 C22 CONECT C22 4 O21 C25 H22 H22A CONECT C25 4 C22 O28 H25 H25A CONECT O28 2 C25 C29 CONECT C29 4 O28 H29 H29A H29B CONECT C33 3 C5 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C3 C35 C38 CONECT C38 3 C37 C39 C48 CONECT C39 3 N1 C38 C40 CONECT C40 4 C39 C43 H40 H40A CONECT C43 4 C40 N46 H43 H43A CONECT N46 3 C43 C48 HN46 CONECT C48 3 C38 N46 O49 CONECT O49 1 C48 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN46 1 N46 CONECT HN1 1 N1 END HET HGF 49 HETNAM HGF 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydr HETNAM 2 HGF o-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one FORMUL HGF C22 H20 N4 O3 RESIDUE HGG 99 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C15 CONECT C1' 3 O1' C2' S81 CONECT O1' 1 C1' CONECT C15 4 N9 C16 O22 H15 CONECT C16 4 C15 C17 O20 H16 CONECT C17 4 C16 C18 O21 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 4 C18 O23 H19 H19A CONECT C2' 4 C1' C3' H2' H2'A CONECT O20 2 C16 HO20 CONECT O21 2 C17 P39 CONECT O22 2 C15 C18 CONECT O23 2 C19 P31 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT P31 4 O23 O32 O33 O34 CONECT O32 2 P31 P35 CONECT O33 1 P31 CONECT O34 2 P31 HO34 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 HO37 CONECT O38 2 P35 C46 CONECT P39 4 O21 O40 O41 O42 CONECT C4' 4 C3' C5' H4' H4'A CONECT O4' 1 C5' CONECT O40 2 P39 HO40 CONECT O41 1 P39 CONECT O42 2 P39 HO42 CONECT C43 3 C44 O51 N68 CONECT C44 4 C43 C45 O52 H44 CONECT C45 4 C44 C46 C53 C57 CONECT C46 4 O38 C45 H46 H46A CONECT C5' 3 C4' O4' O5' CONECT O5' 2 C5' HO5' CONECT O51 1 C43 CONECT O52 2 C44 HO52 CONECT C53 4 C45 H53 H53A H53B CONECT C57 4 C45 H57 H57A H57B CONECT C61 4 C62 C69 H61 H61A CONECT C62 4 C61 N68 H62 H62A CONECT N68 3 C43 C62 HN68 CONECT C69 3 C61 N71 O72 CONECT N71 3 C69 C74 HN71 CONECT O72 1 C69 CONECT C73 4 C74 S81 H73 H73A CONECT C74 4 N71 C73 H74 H74A CONECT S81 2 C1' C73 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO20 1 O20 CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO34 1 O34 xxCONECT HO37 1 O37 CONECT H4' 1 C4' CONECT H4'A 1 C4' xxCONECT HO40 1 O40 xxCONECT HO42 1 O42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT HO5' 1 O5' CONECT HO52 1 O52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HN68 1 N68 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT HN71 1 N71 END HET HGG 99 HETSYN HGG 3-Hydroxyl Glutaryl CoA HETNAM HGG (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y HETNAM 2 HGG l)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5, HETNAM 3 HGG 9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-tr HETNAM 4 HGG ioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic a HETNAM 5 HGG cid 3,5-dioxide FORMUL HGG C26 H42 N7 O20 P3 S1 RESIDUE HGI 3 CONECT HG 2 I1 I2 CONECT I1 1 HG CONECT I2 1 HG END HET HGI 3 HETSYN HGI MERCURY DIIODIDE HETNAM HGI MERCURY (II) IODIDE FORMUL HGI Hg1 I2 RESIDUE HGL 30 CONECT C2 3 N3 N2 N1 CONECT O6 1 C6 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 O6 C5 N1 CONECT C8 3 N9 N7 H8 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB N9 HG HGA CONECT N9 3 C4 C8 CG CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT N7 2 C5 C8 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HNA 1 N CONECT HXT 1 OXT END HET HGL 30 HETNAM HGL (2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl HETNAM 2 HGL )butanoic acid FORMUL HGL C9 H12 N6 O3 RESIDUE HGM 24 CONECT C 3 O CA OXT CONECT N 3 CA CH3 HN CONECT O 1 C CONECT C1 3 C2 C5 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C6 CONECT O4 2 C4 HO4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT CA 4 C N C1 HA CONECT CH3 4 N HH3 HH3A HH3B CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HXT 1 OXT END HET HGM 24 HETNAM HGM (2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid FORMUL HGM C9 H11 N1 O3 RESIDUE HGP 125 CONECT O11 1 C11 CONECT C11 3 O11 C12 O3 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1 O4 O5 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C42 H401 H402 CONECT C42 4 C40 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C9 H441 H442 CONECT O1 2 P HO1 CONECT O4 1 P CONECT O5 2 P C4 CONECT C4 4 O5 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C44 H91 H92 H93 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 xxCONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET HGP 125 HETNAM HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHON HETNAM 2 HGP YL CHOLINE FORMUL HGP C38 H77 N1 O8 P1 1+ RESIDUE HGS 40 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT C4 3 O41 O42 CA4 CONECT O11 1 C1 CONECT O12 2 C1 H18 CONECT O41 2 C4 H19 CONECT O42 1 C4 CONECT CA1 4 C1 N1 CB1 HA1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 N3 CA4 HA3 HA3A CONECT CA4 4 C4 CA3 HA4 HA4A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 CB2 HSG2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HA4 1 CA4 CONECT HA4A 1 CA4 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HSG2 1 SG2 CONECT H18 1 O12 CONECT H19 1 O41 END HET HGS 40 HETNAM HGS D-gamma-glutamyl-L-cysteinyl-beta-alanine FORMUL HGS C11 H19 N3 O6 S1 RESIDUE HGT 39 CONECT O2 2 C10 HO2 CONECT C10 4 O2 C23 C2 H10 CONECT C23 4 C10 O4 C25 H23 CONECT O4 2 C23 HO4 CONECT C25 4 C23 N2 C24 H25 CONECT N2 3 C25 HN21 HN22 CONECT C2 4 C10 C26 O1 H2 CONECT C26 4 C2 O5 H261 H262 CONECT O5 2 C26 HO5 CONECT O1 2 C2 C24 CONECT C24 4 C25 O1 N1 H24 CONECT N1 3 C24 C22 HN1 CONECT C22 4 N1 C21 H221 H222 CONECT C21 4 C22 O3 H211 H212 CONECT O3 2 C21 SNN CONECT SNN 4 O3 O36 O35 O34 CONECT O36 2 SNN H36 CONECT O35 2 SNN H35 CONECT O34 2 SNN H34 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO5 1 O5 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H36 1 O36 CONECT H35 1 O35 CONECT H34 1 O34 END HET HGT 39 HETNAM HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYME HETNAM 2 HGT THYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL FORMUL HGT C8 H20 N2 O8 Sn1 RESIDUE HGU 10 CONECT O 2 N HO CONECT N 3 O C HN CONECT C 3 N NH1 NH2 CONECT NH1 2 C HN1 CONECT NH2 3 C HN21 HN22 CONECT HO 1 O CONECT HN 1 N CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET HGU 10 HETNAM HGU N-HYDROXYGUANIDINE FORMUL HGU C1 H5 N3 O1 RESIDUE HGX 125 CONECT O11 1 C11 CONECT C11 3 O11 C12 O3 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P1 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C42 H401 H402 CONECT C42 4 C40 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT O1 2 P1 HO1 CONECT P1 4 O3P O1 O4 O5 CONECT O4 1 P1 CONECT O5 2 P1 C4 CONECT C4 4 O5 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 xxCONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET HGX 125 HETNAM HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHO HETNAM 2 HGX LINE FORMUL HGX C38 H77 N1 O8 P1 1+ RESIDUE HGZ 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 O15 CONECT C6 3 C1 C5 O17 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C3 C9 HN10 CONECT O11 1 C9 CONECT C12 4 C7 H12 H12A H12B CONECT O13 2 C4 C14 CONECT C14 4 O13 H14 H14A H14B CONECT O15 2 C5 C16 CONECT C16 4 O15 H16 H16A H16B CONECT O17 2 C6 C18 CONECT C18 4 O17 H18 H18A H18B CONECT H1 1 C1 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET HGZ 33 HETNAM HGZ 6,7,8-trimethoxy-4-methylquinolin-2(1H)-one FORMUL HGZ C13 H15 N1 O4 RESIDUE HH0 112 CONECT CA1 4 CB1 C1 HA1 HA1A CONECT CB1 4 CA1 CZ2 CW1 HB1 CONECT CZ2 4 CB1 HZ2 HZ2A HZ2B CONECT CW1 4 CB1 HW1 HW1A HW1B CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG1 CG2 HB2 CONECT CG1 4 CB2 HG1 HG1A HG1B CONECT CG2 4 CB2 HG2 HG2A HG2B CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 N5 CONECT O3 1 C3 CONECT CB3 4 CA3 CO2 CP1 HB3 CONECT CO2 4 CB3 HO2 HO2A HO2B CONECT CP1 4 CB3 HP1 HP1A HP1B CONECT C5 3 O5 CA5 N6 CONECT N5 3 C3 CA4 HN5 CONECT O5 1 C5 CONECT P5 4 O11 O21 CA4 OA5 CONECT CZ 3 CE2 CV1 HZ CONECT O11 1 P5 CONECT O21 2 P5 HO21 CONECT CA4 4 N5 P5 CB4 HA4 CONECT CA5 4 C5 OA5 CB5 HA5 CONECT OA5 2 P5 CA5 CONECT CB4 4 CA4 CG4 HB4 HB4A CONECT CB5 4 CA5 CG5 HB5 HB5A CONECT CE2 3 CZ CJ2 HE2 CONECT CG4 4 CB4 CN1 CM2 HG4 CONECT CG5 3 CB5 CJ2 CU1 CONECT CJ2 3 CE2 CG5 HJ2 CONECT CN1 4 CG4 HN1A HN1B HN1C CONECT CM2 4 CG4 HM2 HM2A HM2B CONECT CU1 3 CG5 CV1 HU1 CONECT CV1 3 CZ CU1 HV1 CONECT N6 3 C5 CA6 HN6 CONECT CA6 4 N6 C6 CB6 HA6 CONECT C6 3 CA6 O6 N7 CONECT O6 1 C6 CONECT CB6 4 CA6 HB6 HB6A HB6B CONECT N7 3 C6 CA7 HN7 CONECT CA7 4 N7 C7 CB7 HA7 CONECT C7 3 CA7 O7 O77 CONECT O7 1 C7 CONECT CB7 4 CA7 HB7 HB7A HB7B CONECT O77 2 C7 C99 CONECT C99 4 O77 H99 H99A H99B CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HZ2 1 CZ2 CONECT HZ2A 1 CZ2 CONECT HZ2B 1 CZ2 CONECT HW1 1 CW1 CONECT HW1A 1 CW1 CONECT HW1B 1 CW1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HO2 1 CO2 CONECT HO2A 1 CO2 CONECT HO2B 1 CO2 CONECT HP1 1 CP1 CONECT HP1A 1 CP1 CONECT HP1B 1 CP1 CONECT HN5 1 N5 CONECT HZ 1 CZ xxCONECT HO21 1 O21 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HE2 1 CE2 CONECT HG4 1 CG4 CONECT HJ2 1 CJ2 CONECT HN1A 1 CN1 CONECT HN1B 1 CN1 CONECT HN1C 1 CN1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HU1 1 CU1 CONECT HV1 1 CV1 CONECT HN6 1 N6 CONECT HA6 1 CA6 CONECT HB6 1 CB6 CONECT HB6A 1 CB6 CONECT HB6B 1 CB6 CONECT HN7 1 N7 CONECT HA7 1 CA7 CONECT HB7 1 CB7 CONECT HB7A 1 CB7 CONECT HB7B 1 CB7 CONECT H99 1 C99 CONECT H99A 1 C99 CONECT H99B 1 C99 END HET HH0 112 HETSYN HH0 IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME HETNAM HH0 methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-m HETNAM 2 HH0 ethylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}o HETNAM 3 HH0 xy)-3-phenylpropanoyl]-L-alanyl-L-alaninate FORMUL HH0 C36 H60 N5 O10 P1 RESIDUE HH1 87 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 H081 H082 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 H201 H202 CONECT C49 4 C22 C1 H491 H492 CONECT C22 4 C20 C49 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H29 CONECT C30 3 N29 C35 H30 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C44 4 O01 C45 C48 H44 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C44 C47 H481 H482 CONECT C1 3 C49 N1 O2 CONECT N1 3 C1 HN11 HN12 CONECT O2 1 C1 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET HH1 87 HETSYN HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2 HETSYN 2 HH1 -AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL- HETSYN 3 HH1 3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT HETSYN 4 HH1 AN-2-YLCARBAMATE HETNAM HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2- HETNAM 2 HH1 AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3 HETNAM 3 HH1 -OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROP HETNAM 4 HH1 YLCARBAMATE FORMUL HH1 C37 H41 N3 O6 RESIDUE HH2 31 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H31 CONECT N4 2 C3 C10 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H31 1 C3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT HOP2 1 O2P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET HH2 31 HETSYN HH2 [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE HETNAM HH2 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE FORMUL HH2 C7 H9 N5 O8 P2 RESIDUE HH3 23 CONECT O1 1 C7 CONECT O2 2 C9 HO2 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 O1 C4 N1 CONECT N1 3 C7 C9 HN1 CONECT C9 4 O2 N1 C10 H9 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 HO3 CONECT O4 1 C10 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HO3 1 O3 END HET HH3 23 HETSYN HH3 alpha-hydroxyhippuric acid HETNAM HH3 (2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid FORMUL HH3 C9 H9 N1 O4 RESIDUE HH6 27 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 N7 C8 CONECT C4 3 C1 C9 H1 CONECT C5 3 C2 C10 C11 CONECT N6 2 C2 N7 CONECT N7 3 C3 N6 H2 CONECT C8 3 C3 C12 H3 CONECT C9 3 C4 C12 H4 CONECT C10 3 C5 C13 H5 CONECT C11 3 C5 C14 H6 CONECT C12 3 C8 C9 O15 CONECT C13 3 C10 C16 H7 CONECT C14 3 C11 C16 H8 CONECT O15 2 C12 H9 CONECT C16 3 C13 C14 O17 CONECT O17 2 C16 H10 CONECT H1 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 O15 CONECT H10 1 O17 CONECT H2 1 N7 END HET HH6 27 HETNAM HH6 3-(4-hydroxyphenyl)-1H-indazol-6-ol FORMUL HH6 C13 H10 N2 O2 RESIDUE HHA 20 CONECT O1 2 C HO1 CONECT C 3 O1 O2 C1 CONECT O2 1 C CONECT C1 3 C C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 O3' C2 H3 CONECT O3' 2 C3 H3' CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 HN21 HN22 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3' 1 O3' CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET HHA 20 HETNAM HHA (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID FORMUL HHA C7 H9 N1 O3 RESIDUE HHE 84 CONECT C1 4 C2 C3 N12 H1 CONECT C2 4 C1 C4 C9 H2 CONECT C3 4 C1 C5 C7 H3 CONECT C4 4 C2 C6 H4 H5 CONECT C5 4 C3 C6 H6 H7 CONECT C6 4 C4 C5 C10 O11 CONECT C7 4 C3 C8 H8 H9 CONECT C8 4 C7 C9 C10 H10 CONECT C9 4 C2 C8 H11 H12 CONECT C10 4 C6 C8 H13 H14 CONECT O11 2 C6 H15 CONECT N12 3 C1 C35 H16 CONECT C13 4 C14 C33 O38 H17 CONECT C14 4 C13 C15 N16 H18 CONECT C15 4 C14 N17 H19 H20 CONECT N16 3 C14 H21 H22 CONECT N17 3 C15 C18 C22 CONECT C18 4 N17 C19 H25 H26 CONECT C19 3 C18 N20 O31 CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H27 H28 CONECT C22 4 N17 C21 C23 C24 CONECT C23 4 C22 H29 H30 H31 CONECT C24 4 C22 H32 H33 H34 CONECT C25 3 N20 C26 C30 CONECT C26 3 C25 C27 H35 CONECT C27 3 C26 C28 H36 CONECT C28 3 C27 C29 H37 CONECT C29 3 C28 C30 H38 CONECT C30 3 C25 C29 CL CONECT O31 1 C19 CONECT CL 1 C30 CONECT C33 4 C13 C34 H39 H40 CONECT C34 4 C33 C35 C37 H41 CONECT C35 3 N12 C34 O36 CONECT O36 1 C35 CONECT C37 4 C34 C39 H42 H43 CONECT O38 2 C13 H44 CONECT C39 4 C37 H45 H46 H47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 O11 CONECT H16 1 N12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 N16 CONECT H22 1 N16 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C33 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C37 CONECT H43 1 C37 CONECT H44 1 O38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 C39 END HET HHE 84 HETNAM HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5 HETNAM 2 HHE -oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7 HETNAM 3 HHE S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide FORMUL HHE C30 H45 Cl1 N4 O4 RESIDUE HHF 29 CONECT CAG 3 CAE CAN H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAF CAN H5 CONECT CAN 3 CAG CAH CAP CONECT CAP 3 CAN OAL CAO CONECT OAL 2 CAP CAR CONECT CAR 3 OAL CAK CAS CONECT CAK 3 CAR CAM H6 CONECT CAM 3 CAK OAB CAI CONECT OAB 2 CAM H7 CONECT CAI 3 CAM CAJ H8 CONECT CAJ 3 CAI CAS H9 CONECT CAS 3 CAR CAJ CAQ CONECT CAQ 3 CAS OAA CAO CONECT OAA 1 CAQ CONECT CAO 3 CAP CAQ OAC CONECT OAC 2 CAO H10 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 OAB CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 OAC END HET HHF 29 HETNAM HHF 3,7-dihydroxy-2-phenyl-4H-chromen-4-one FORMUL HHF C15 H10 O4 RESIDUE HHG 36 CONECT O2P 2 P H2P CONECT P 4 O2P O4P O1P O3P CONECT O4P 1 P CONECT O1P 2 P H1P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C4 CONECT C4 3 O3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 xxCONECT H2P 1 O2P xxCONECT H1P 1 O1P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET HHG 36 HETSYN HHG 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE HETNAM HHG (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE FORMUL HHG C9 H19 O7 P1 RESIDUE HHH 20 CONECT O12 2 C10 HO12 CONECT C10 3 O12 O11 C7 CONECT O11 1 C10 CONECT C7 4 C10 O8 C1 H7 CONECT O8 2 C7 HO8 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O1 CONECT O1 2 C4 HO1 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET HHH 20 HETNAM HHH (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid FORMUL HHH C8 H8 O4 RESIDUE HHI 18 CONECT C 3 O CA OXT CONECT N 2 CA HN CONECT O 1 C CONECT CA 3 C N CB CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOXT 1 OXT CONECT HND1 1 ND1 END HET HHI 18 HETNAM HHI (2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid FORMUL HHI C6 H7 N3 O2 RESIDUE HHK 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ HE2 HE3 CONECT CZ 4 CE CT HZ2 HZ3 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH1 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH1 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET HHK 30 HETNAM HHK (2S)-2,8-DIAMINOOCTANOIC ACID FORMUL HHK C8 H18 N2 O2 RESIDUE HHO 33 CONECT N 3 C C1 HN CONECT C 4 N O H1 H2 CONECT O 2 C HO CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT HN 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET HHO 33 HETNAM HHO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE FORMUL HHO C9 H21 N1 O2 RESIDUE HHP 23 CONECT C7 4 N8 C6 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT N5 2 C10 C6 CONECT C6 3 C7 N5 C6A CONECT C6A 4 C6 O6A H6A1 H6A2 CONECT O6A 2 C6A HO6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6 1 O6A END HET HHP 23 HETNAM HHP 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN FORMUL HHP C7 H9 N5 O2 RESIDUE HHR 21 CONECT C7 3 N8 C6 H71 CONECT N8 2 C7 C9 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT N5 2 C10 C6 CONECT C6 3 C7 N5 C6A CONECT C6A 4 C6 O6A H6A1 H6A2 CONECT O6A 2 C6A HO6 CONECT H71 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6 1 O6A END HET HHR 21 HETNAM HHR 6-HYDROXYMETHYLPTERIN FORMUL HHR C7 H7 N5 O2 RESIDUE HHS 20 CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6A C10 CONECT C6A 3 N5 C6 C7 CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT C6 3 C6A O6A O6B CONECT C7 3 C6A N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HO6A 1 O6A CONECT H7 1 C7 END HET HHS 20 HETSYN HHS 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid HETNAM HHS 6-CARBOXYPTERIN FORMUL HHS C7 H5 N5 O3 RESIDUE HHV 27 CONECT C01 3 C02 C05 C14 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 HN03 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 3 C02 C07 HN06 CONECT C07 4 N06 C08 H07 H07A CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 N10 H09 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 H13 CONECT C14 3 C01 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 HN16 HN1A CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN03 1 N03 END HET HHV 27 HETNAM HHV 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide FORMUL HHV C10 H11 N5 O1 RESIDUE HI0 103 CONECT C1 4 N1 C4 H1 H1A CONECT N1 3 C1 C2 C5 CONECT O1 1 S1 CONECT S1 4 O1 O2 N5 C26 CONECT CL1 1 C15 CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 C3 C4 C18 CONECT O2 1 S1 CONECT S2 2 C37 C38 CONECT C3 4 C2 N2 H3 H3A CONECT N3 2 C23 C24 CONECT O3 1 N6 CONECT C4 4 C1 N2 H4 H4A CONECT N4 2 C24 C25 CONECT O4 1 N6 CONECT C5 4 N1 C6 H5 H5A CONECT N5 3 S1 C25 HN5 CONECT C6 3 C5 C7 C11 CONECT N6 3 O3 O4 C28 CONECT C7 3 C6 C8 H7 CONECT N7 3 C29 C32 HN7 CONECT C8 3 C7 C9 H8 CONECT N8 3 C34 C35 C36 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 CL1 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 N2 C19 C20 CONECT C19 3 C18 C23 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 N3 C19 C22 CONECT C24 3 N3 N4 H24 CONECT C25 3 N4 N5 C22 CONECT C26 3 S1 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 N6 C27 C29 CONECT C29 3 N7 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 4 N7 C33 C37 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 N8 C33 H34 H34A CONECT C35 4 N8 H35 H35A H35B CONECT C36 4 N8 H36 H36A H36B CONECT C37 4 S2 C32 H37 H37A CONECT C38 3 S2 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 END HET HI0 103 HETNAM HI0 (R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1 HETNAM 2 HI0 -yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio HETNAM 3 HI0 )butan-2-ylamino)-3-nitrobenzenesulfonamide FORMUL HI0 C43 H45 Cl1 N8 O4 S2 RESIDUE HI1 92 CONECT C23 3 C24 C28 C22 CONECT C40 4 C14 C4 H401 H402 CONECT C14 4 C40 C1 H141 H142 CONECT C24 3 C23 C25 H24 CONECT C1 4 C14 C22 O6 C10 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C40 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 C1 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT BR 1 C36 CONECT C86 4 C42 H861 H862 H863 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H47 1 N47 CONECT H59 1 C59 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 O60 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 N1 END HET HI1 92 HETNAM HI1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R) HETNAM 2 HI1 -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL HETNAM 3 HI1 ]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROP HETNAM 4 HI1 YL]CARBAMATE FORMUL HI1 C36 H45 Br1 N4 O6 RESIDUE HI3 56 CONECT C1 3 C2 C11 H1 CONECT F1 1 C11 CONECT N1 3 C10 C14 C25 CONECT O1 1 C19 CONECT S1 4 N3 O3 O4 C23 CONECT C2 3 C1 C12 H2 CONECT F2 1 C12 CONECT N2 3 C17 C19 H20 CONECT O2 1 C20 CONECT C3 3 C6 C8 H3 CONECT F3 1 C13 CONECT N3 3 S1 C20 HN3 CONECT O3 1 S1 CONECT C4 3 C9 C11 H4 CONECT O4 1 S1 CONECT C5 3 C10 C13 H5 CONECT C6 3 C3 C7 C10 CONECT C7 3 C6 C14 C18 CONECT C8 3 C3 C13 C24 CONECT C9 3 C4 C12 C25 CONECT C10 3 N1 C5 C6 CONECT C11 3 C1 F1 C4 CONECT C12 3 C2 F2 C9 CONECT C13 3 F3 C5 C8 CONECT C14 3 N1 C7 C20 CONECT C15 3 C16 C17 H15 CONECT C16 3 C15 C18 H16 CONECT C17 3 N2 C15 H17 CONECT C18 3 C7 C16 C19 CONECT C19 3 O1 N2 C18 CONECT C20 3 O2 N3 C14 CONECT C21 4 C22 C23 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 S1 C21 C22 H23 CONECT C24 4 C8 H24 H24A H24B CONECT C25 4 N1 C9 H25 H25A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H20 1 N2 END HET HI3 56 HETNAM HI3 N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro HETNAM 2 HI3 -5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2 HETNAM 3 HI3 -carboxamide FORMUL HI3 C25 H20 F3 N3 O4 S1 RESIDUE HI4 50 CONECT C1 3 C2 C6 C17 CONECT N1 3 C11 C12 C17 CONECT O1 2 C16 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C18 C19 HN2 CONECT O2 1 C18 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O4 O5 CONECT O3 1 C16 CONECT C4 3 C3 C5 H4 CONECT O4 1 N3 CONECT C5 3 C4 C6 H5 CONECT O5 1 N3 CONECT C6 3 C1 C5 F1 CONECT C7 3 C13 C18 C21 CONECT C8 3 C9 C10 H8 CONECT C9 3 C8 C14 C22 CONECT C10 3 C8 C11 C13 CONECT C11 3 N1 C10 C15 CONECT C12 3 N1 C13 C16 CONECT C13 3 C7 C10 C12 CONECT C14 3 C9 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 O1 O3 C12 CONECT C17 4 C1 N1 H17 H17A CONECT C18 3 N2 O2 C7 CONECT C19 3 N2 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C7 C20 H21 CONECT C22 4 C9 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT F1 1 C6 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET HI4 50 HETNAM HI4 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydro HETNAM 2 HI4 pyridin-3-yl)-1H-indole-2-carboxylic acid FORMUL HI4 C23 H18 F1 N3 O5 RESIDUE HI5 44 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 2 P C1 CONECT O4P 2 P H4P CONECT O5P 2 P H5P CONECT C1 4 O3P C2 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H3C1 H3C2 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O2 2 C2 C31 CONECT C31 3 O2 C32 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT O31 1 C31 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P xxCONECT H4P 1 O4P xxCONECT H5P 1 O5P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET HI5 44 HETNAM HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL HETNAM 2 HI5 }ETHYL BUTYRATE FORMUL HI5 C11 H23 O9 P1 RESIDUE HI6 37 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 HN41 HN42 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT N3 3 C9 C13 C8 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C8 4 N3 O2 H81 H82 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H71 H72 CONECT N2 3 C7 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 H6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HI6 37 HETSYN HI6 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)- HETSYN 2 HI6 PYRIDINIUM DIMETHYLETHER HETNAM HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRI HETNAM 2 HI6 DINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM FORMUL HI6 C14 H16 N4 O3 2+ RESIDUE HIA 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET HIA 21 HETSYN HIA L-HISTIDINAMIDE HETNAM HIA L-HISTIDINE AMIDE FORMUL HIA C6 H10 N4 O1 RESIDUE HIB 27 CONECT C1 3 C2 C6 I1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C8 CONECT C7 3 C5 O7 O8 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 O3 H91 H92 H93 CONECT CX 4 O4 HX1 HX2 HX3 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C9 CONECT O4 2 C4 CX CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT I1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HX1 1 CX CONECT HX2 1 CX CONECT HX3 1 CX CONECT HO2 1 O2 CONECT HO8 1 O8 END HET HIB 27 HETNAM HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID FORMUL HIB C10 H11 I1 O5 RESIDUE HIC 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 CZ CONECT CZ 4 NE2 HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HXT 1 OXT END HET HIC 23 HETNAM HIC 4-METHYL-HISTIDINE FORMUL HIC C7 H11 N3 O2 RESIDUE HID 23 CONECT OAA 1 CAJ CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT CAD 3 CAE CAK HAD CONECT CAE 3 CAD CAM HAE CONECT CAF 3 NAI CAL HAF CONECT CAG 3 CAK CAN HAG CONECT CAH 4 CAJ CAL HAH HAHA CONECT NAI 3 CAF CAM HNAI CONECT CAJ 3 OAA OAB CAH CONECT CAK 3 OAC CAD CAG CONECT CAL 3 CAF CAH CAN CONECT CAM 3 CAE NAI CAN CONECT CAN 3 CAG CAL CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI END HET HID 23 HETSYN HID 5-hydroxy-indole acetate HETNAM HID (5-hydroxy-1H-indol-3-yl)acetic acid FORMUL HID C10 H9 N1 O3 RESIDUE HIE 60 CONECT C8 4 N2 C13 C9 H8 CONECT C5 3 C6 N2 C4 CONECT C6 3 C5 C1 C7 CONECT N1 3 C7 HN1 HN1A CONECT C2 3 C3 C1 H2 CONECT O2 1 C7 CONECT N2 3 C8 C5 HN2 CONECT N3 3 C3 N4 C16 CONECT C3 3 C2 N3 C4 CONECT C4 3 C5 C3 H4 CONECT N4 2 N3 C14 CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C12 O3 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 3 N4 C15 C23 CONECT C15 3 C14 C16 C20 CONECT C16 3 N3 C15 C17 CONECT C19 4 C18 C20 H19 H19A CONECT C21 4 C18 H21 H21A H21B CONECT C1 3 C6 C2 H1 CONECT F1 1 C23 CONECT O1 1 C20 CONECT F2 1 C23 CONECT F3 1 C23 CONECT O3 2 C11 HO3 CONECT C7 3 C6 N1 O2 CONECT C9 4 C8 C10 H9 H9A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C19 C21 C17 C22 CONECT C20 3 C15 C19 O1 CONECT C22 4 C18 H22 H22A H22B CONECT C23 4 C14 F1 F2 F3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET HIE 60 HETNAM HIE 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra HETNAM 2 HIE hydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amin HETNAM 3 HIE o]benzamide FORMUL HIE C23 H27 F3 N4 O3 RESIDUE HIF 80 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT C2C 4 C1C CAC CIF C3C CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CIF 4 C2C HIF1 HIF2 HIF3 CONECT C3C 3 C4C C2C OMC CONECT OMC 1 C3C CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HIF1 1 CIF CONECT HIF2 1 CIF CONECT HIF3 1 CIF CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HIF 80 HETSYN HIF FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO- HETSYN 2 HIF PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III) HETNAM HIF FE(III)-(4-MESOPORPHYRINONE) FORMUL HIF C34 H36 Fe1 N4 O5 RESIDUE HIG 58 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 3 N1 C7 N8 CONECT C4 3 N1 N9 C10 CONECT C5 3 C2 C11 C12 CONECT C6 4 C2 C13 H6 H6A CONECT C7 3 C3 N9 C14 CONECT N8 2 C3 C15 CONECT N9 2 C4 C7 CONECT C10 4 C4 C16 H10 H10A CONECT C11 3 C5 C13 C17 CONECT C12 3 C5 C18 H12 CONECT C13 4 C6 C11 H13 H13A CONECT C14 3 C7 C19 C20 CONECT C15 3 N8 C19 C21 CONECT C16 4 C10 H16 H16A H16B CONECT C17 3 C11 C22 H17 CONECT C18 3 C12 C22 H18 CONECT C19 3 C14 C15 H19 CONECT C20 4 C14 H20 H20A H20B CONECT C21 4 C15 H21 H21A H21B CONECT C22 3 C17 C18 C23 CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C26 C27 CONECT C25 3 C23 C28 H25 CONECT C26 3 C24 N29 N30 CONECT C27 3 C24 C31 H27 CONECT C28 3 C25 C31 H28 CONECT N29 3 C26 N32 HN29 CONECT N30 2 C26 N33 CONECT C31 3 C27 C28 H31 CONECT N32 2 N29 N33 CONECT N33 2 N30 N32 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN29 1 N29 END HET HIG 58 HETNAM HIG 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phe HETNAM 2 HIG nyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridi HETNAM 3 HIG ne FORMUL HIG C26 H25 N7 RESIDUE HII 21 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CN CB HA CONECT CN 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG SE2 HD2 CONECT SE2 2 CD2 CE1 CONECT CE1 3 SE2 ND1 NZ CONECT ND1 2 CG CE1 CONECT NZ 3 CE1 HNZ1 HNZ2 CONECT H 1 C CONECT HA 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET HII 21 HETNAM HII 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL FORMUL HII C7 H10 N2 O1 S1 RESIDUE HIN 43 CONECT C1 4 C2 CL H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 N5 C12 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O6 CONECT C7 4 C6 N8 C11 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C7 H111 H112 H113 CONECT C12 4 C4 C1' H121 H122 CONECT C1' 3 C12 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O3 1 C3 CONECT O6 1 C6 CONECT O9 1 C9 CONECT CL 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HIN 43 HETNAM HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLK HETNAM 2 HIN ETONE FORMUL HIN C16 H21 Cl1 N2 O3 RESIDUE HIO 19 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 O3 C4 CONECT O3 2 N3 HO3 CONECT C4 4 N3 C41 C42 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT H12 1 O12 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET HIO 19 HETNAM HIO N-HYDROXY-N-ISOPROPYLOXAMIC ACID FORMUL HIO C5 H9 N1 O4 RESIDUE HIP 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT NE2 3 CD2 CE1 HE2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 3 CG CE1 P CONECT P 4 ND1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HE1 1 CE1 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HXT 1 OXT END HET HIP 26 HETNAM HIP ND1-PHOSPHONOHISTIDINE FORMUL HIP C6 H11 N3 O5 P1 1+ RESIDUE HIQ 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 NE2 O2 C1 C3 CONECT C3 4 O3 C2 H3C1 H3C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET HIQ 32 HETNAM HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE FORMUL HIQ C9 H15 N3 O5 RESIDUE HIS 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET HIS 21 HETNAM HIS HISTIDINE FORMUL HIS C6 H10 N3 O2 1+ RESIDUE HIT 26 CONECT CA1 4 C3 C13 O25 HA1 CONECT C3 4 CA1 C5 C9 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C9 4 C3 H91 H92 H93 CONECT C13 3 CA1 O14 CA2 CONECT O14 1 C13 CONECT CA2 4 C13 C17 C21 HA2 CONECT C17 4 CA2 H171 H172 H173 CONECT C21 3 CA2 O22 O1 CONECT O22 2 C21 H22 CONECT O1 1 C21 CONECT O25 2 CA1 HO2 CONECT HA1 1 CA1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HA2 1 CA2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 O22 CONECT HO2 1 O25 END HET HIT 26 HETNAM HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID FORMUL HIT C8 H14 O4 RESIDUE HIU 15 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 END HET HIU 15 HETSYN HIU 3-HYDROXYISOBUTYRATE HETNAM HIU (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID FORMUL HIU C4 H8 O3 RESIDUE HIZ 46 CONECT NAA 3 CBB HNAA HNAB CONECT OAB 1 CAU CONECT FAC 1 CAW CONECT CLAD 1 CAY CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAW HAJ CONECT CAK 3 CAJ CAX HAK CONECT CAL 3 SAT CAZ HAL CONECT CAM 3 CAX CAY HAM CONECT CAN 4 OAS CAV HAN HANA CONECT CAO 4 OAS CBB HAO HAOA CONECT NAP 2 CAZ CBA CONECT NAQ 3 CAU CAX HNAQ CONECT NAR 3 CAU CBA HNAR CONECT OAS 2 CAN CAO CONECT SAT 2 CAL CBA CONECT CAU 3 OAB NAQ NAR CONECT CAV 3 CAH CAI CAN CONECT CAW 3 FAC CAJ CAY CONECT CAX 3 CAK CAM NAQ CONECT CAY 3CLAD CAM CAW CONECT CAZ 3 CAL NAP CBB CONECT CBA 3 NAP NAR SAT CONECT CBB 4 NAA CAO CAZ HBB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR CONECT HBB 1 CBB END HET HIZ 46 HETNAM HIZ 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl HETNAM 2 HIZ }-3-(3-chloro-4-fluorophenyl)urea FORMUL HIZ C19 H18 Cl1 F1 N4 O2 S1 RESIDUE HJ2 49 CONECT C7 4 H7 C6 N2 C8 CONECT H7 1 C7 CONECT C6 4 C7 S1 N5 H6 CONECT S1 2 C6 C2 CONECT C2 4 S1 C3 H2 H4 CONECT N5 3 C6 C4 HN5 CONECT C4 3 N5 C13 C3 CONECT C13 3 C4 O14 O15 CONECT O14 2 C13 H21 CONECT O15 1 C13 CONECT C3 3 C2 C4 C81 CONECT N2 3 C7 H5 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT C81 4 C3 H15 H16 H17 CONECT H4 1 C2 CONECT H5 1 N2 CONECT C9 3 N2 C10 O5 CONECT C10 4 C9 C11 H61 H71 CONECT O5 1 C9 CONECT C11 4 C10 C12 H8 H9 CONECT H61 1 C10 CONECT H71 1 C10 CONECT C12 4 C11 C131 H10 H11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT C131 4 C12 C14 H12 H13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT C14 4C131 C15 N3 H14 CONECT H12 1C131 CONECT H13 1C131 CONECT C15 3 C14 O6 O7 CONECT N3 3 C14 H18 H19 CONECT H14 1 C14 CONECT O6 2 C15 H20 CONECT O7 1 C15 CONECT H15 1 C81 CONECT H16 1 C81 CONECT H17 1 C81 CONECT H18 1 N3 CONECT H19 1 N3 CONECT H20 1 O6 CONECT H21 1 O14 CONECT C8 3 C7 O4 O9 CONECT O4 2 C8 H22 CONECT O9 1 C8 CONECT H22 1 O4 END HET HJ2 49 HETNAM HJ2 (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(car HETNAM 2 HJ2 boxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-car HETNAM 3 HJ2 boxylic acid FORMUL HJ2 C15 H23 N3 O7 S1 RESIDUE HJ3 50 CONECT O11 1 C10 CONECT C10 3 O11 CA1 N9 CONECT CA1 4 C10 CB1 HA1 HA1A CONECT CB1 4 CA1 C121 HB1 HB1A CONECT N9 3 C10 C6 HN9 CONECT C6 4 N9 C7 C5 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C5 4 C6 S1 N4 H5 CONECT S1 2 C5 C2 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C12 C2 H3 CONECT C12 3 C3 O14 O13 CONECT O14 2 C12 HO14 CONECT O13 1 C12 CONECT C2 4 S1 C3 C16 C15 CONECT C16 4 C2 H16 H16A H16B CONECT C15 4 C2 H15 H15A H15B CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT C121 4 CB1 C13 H18 H19 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT HO14 1 O14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT C13 4C121 H20 H21 C14 CONECT H18 1C121 CONECT H19 1C121 CONECT H20 1 C13 CONECT H21 1 C13 CONECT C14 4 C13 N3 H22 C151 CONECT O5 2C151 H23 CONECT N3 3 C14 H24 H25 CONECT H22 1 C14 CONECT C151 3 C14 O5 O6 CONECT O6 1C151 CONECT H23 1 O5 CONECT H24 1 N3 CONECT H25 1 N3 END HET HJ3 50 HETNAM HJ3 (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amin HETNAM 2 HJ3 o}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyl HETNAM 3 HJ3 ic acid FORMUL HJ3 C15 H25 N3 O6 S1 RESIDUE HJZ 51 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 S1 C4 C7 CONECT C6 3 C2 C16 C20 CONECT C7 3 C5 O9 O10 CONECT C8 3 C4 C11 C15 CONECT O9 1 C7 CONECT O10 2 C7 HO10 CONECT C11 3 C8 C14 C21 CONECT C12 3 C13 C14 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C12 H14 CONECT C15 3 C8 C13 H15 CONECT C16 3 C6 C19 H16 CONECT C17 3 C18 C19 H17 CONECT C18 3 C17 C20 H18 CONECT C19 3 C16 C17 H19 CONECT C20 3 C6 C18 H20 CONECT C21 4 C11 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT C27 4 C24 H27 H27A H27B CONECT H3 1 C3 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET HJZ 51 HETNAM HJZ 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophen HETNAM 2 HJZ e-2-carboxylic acid FORMUL HJZ C24 H24 O2 S1 RESIDUE HK0 62 CONECT O6 1 C22 CONECT C22 3 O6 C10 N4 CONECT C10 3 C22 C11 C9 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 H22 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 C21 C16 CONECT C21 3 C15 C20 H32 CONECT C20 3 C21 C19 H31 CONECT C19 3 C20 N3 C17 CONECT N3 3 C19 O5 O4 CONECT O5 1 N3 CONECT O4 1 N3 CONECT C17 3 C19 O3 C16 CONECT O3 2 C17 C18 CONECT C18 4 O3 H29 H30 H28 CONECT C16 3 C15 C17 H27 CONECT C14 3 C13 C9 H26 CONECT C9 3 C10 C14 N2 CONECT N2 3 C9 C8 H3 CONECT N4 3 C22 C23 H33 CONECT C23 3 N4 C8 C24 CONECT C8 3 N2 C23 C7 CONECT C24 3 C23 C25 H36 CONECT C25 3 C24 C26 H37 CONECT C26 3 C25 C7 H40 CONECT C7 3 C8 C26 O2 CONECT O2 2 C7 C6 CONECT C6 4 O2 C5 H15 H14 CONECT C5 4 C6 N1 H12 H13 CONECT N1 3 C5 C2 C3 CONECT C2 4 N1 C1 H6 H7 CONECT C1 4 C2 O1 H4 H5 CONECT C3 4 N1 C4 H9 H8 CONECT C4 4 C3 O1 H10 H11 CONECT O1 2 C1 C4 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H32 1 C21 CONECT H31 1 C20 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H28 1 C18 CONECT H27 1 C16 CONECT H26 1 C14 CONECT H3 1 N2 CONECT H33 1 N4 CONECT H36 1 C24 CONECT H37 1 C25 CONECT H40 1 C26 CONECT H15 1 C6 CONECT H14 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H9 1 C3 CONECT H8 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 END HET HK0 62 HETNAM HK0 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy HETNAM 2 HK0 ]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one FORMUL HK0 C26 H26 N4 O6 RESIDUE HK1 39 CONECT O1 2 C1 H2 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H8 H7 CONECT C11 3 C10 C18 C12 CONECT C18 3 C11 C8 C17 CONECT C8 3 C9 C18 N2 CONECT N2 2 C8 N1 CONECT N1 3 C7 N2 H1 CONECT C17 3 C18 C15 H10 CONECT C15 3 C17 O3 C13 CONECT O3 2 C15 C16 CONECT C16 4 O3 H161 H162 H163 CONECT C13 3 C15 C12 O2 CONECT C12 3 C11 C13 H9 CONECT O2 2 C13 C14 CONECT C14 4 O2 H143 H141 H142 CONECT H2 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H8 1 C10 CONECT H7 1 C10 CONECT H1 1 N1 CONECT H10 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C12 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 END HET HK1 39 HETNAM HK1 4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)p HETNAM 2 HK1 henol FORMUL HK1 C18 H16 N2 O3 RESIDUE HK3 47 CONECT O1 2 C1 H1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H5 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H6 CONECT C11 3 C12 C10 H7 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C13 3 C10 C15 N1 CONECT C15 3 C13 C16 C14 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C24 C18 CONECT C24 3 C17 C14 C23 CONECT C14 3 C15 C24 N2 CONECT N2 2 C14 N1 CONECT N1 2 C13 N2 CONECT C23 3 C24 C21 H11 CONECT C21 3 C23 O3 C19 CONECT O3 2 C21 C22 CONECT C22 4 O3 H222 H223 H221 CONECT C19 3 C21 C18 O2 CONECT C18 3 C17 C19 H12 CONECT O2 2 C19 C20 CONECT C20 4 O2 H203 H201 H202 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C16 CONECT H11 1 C23 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H221 1 C22 CONECT H12 1 C18 CONECT H203 1 C20 CONECT H201 1 C20 CONECT H202 1 C20 END HET HK3 47 HETNAM HK3 4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-o HETNAM 2 HK3 l FORMUL HK3 C24 H18 N2 O3 RESIDUE HK4 45 CONECT O1 2 C1 H2 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 O2 C5 CONECT O2 2 C6 C7 CONECT C7 4 O2 H73 H72 H71 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C8 2 C4 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C12 N1 CONECT C12 3 C10 C13 C11 CONECT C13 4 C12 C14 H6 H7 CONECT C14 3 C13 C21 C15 CONECT C21 3 C14 C11 C20 CONECT C11 3 C12 C21 N2 CONECT N2 2 C11 N1 CONECT N1 3 C10 N2 H1 CONECT C20 3 C21 C18 H9 CONECT C18 3 C20 O4 C16 CONECT O4 2 C18 C19 CONECT C19 4 O4 H191 H192 H193 CONECT C16 3 C18 C15 O3 CONECT C15 3 C14 C16 H8 CONECT O3 2 C16 C17 CONECT C17 4 O3 H172 H171 H173 CONECT H2 1 O1 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H1 1 N1 CONECT H9 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C15 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H173 1 C17 END HET HK4 45 HETNAM HK4 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl) HETNAM 2 HK4 ethynyl]-2-methoxyphenol FORMUL HK4 C21 H18 N2 O4 RESIDUE HK5 45 CONECT N5 1 C22 CONECT C22 2 N5 C19 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C16 H14 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C16 H17 CONECT C16 3 C17 C21 C15 CONECT C15 3 C16 N4 C13 CONECT N4 3 C15 N3 H1 CONECT N3 2 N4 C14 CONECT C14 3 N3 C4 C13 CONECT C4 3 C14 C3 C5 CONECT C3 3 C4 C2 H5 CONECT C13 3 C15 C14 C12 CONECT C12 4 C13 C5 H13 H12 CONECT C5 3 C4 C12 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 C8 CONECT C2 3 C3 C7 O CONECT O 2 C2 C1 CONECT C1 4 O H4 H2 H3 CONECT C8 4 C7 N1 H8 H7 CONECT N1 3 C8 C11 C9 CONECT C11 3 N1 N2 H11 CONECT N2 2 C11 C10 CONECT C10 3 N2 C9 H10 CONECT C9 3 N1 C10 H9 CONECT H15 1 C18 CONECT H14 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H1 1 N4 CONECT H5 1 C3 CONECT H13 1 C12 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H8 1 C8 CONECT H7 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET HK5 45 HETNAM HK5 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroinde HETNAM 2 HK5 no[1,2-c]pyrazol-3-yl]benzonitrile FORMUL HK5 C22 H17 N5 O1 RESIDUE HK6 26 CONECT O 1 C11 CONECT C11 3 O C10 N2 CONECT C10 3 C11 C9 C5 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 H5 CONECT C6 3 C7 C5 H4 CONECT C5 3 C10 C6 N1 CONECT N1 3 C5 C4 H3 CONECT N2 3 C11 C12 H8 CONECT C12 3 N2 C13 C4 CONECT C13 3 C12 C1 H9 CONECT C1 3 C13 CL C2 CONECT CL 1 C1 CONECT C4 3 N1 C12 C3 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT H7 1 C9 CONECT H6 1 C8 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H3 1 N1 CONECT H8 1 N2 CONECT H9 1 C13 CONECT H2 1 C3 CONECT H1 1 C2 END HET HK6 26 HETNAM HK6 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11- HETNAM 2 HK6 one FORMUL HK6 C13 H9 Cl1 N2 O1 RESIDUE HK7 40 CONECT O2 1 C16 CONECT C16 3 O2 N3 C15 CONECT N3 3 C16 H16 H17 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H9 CONECT C13 3 C14 C12 H8 CONECT C12 3 C13 C11 H7 CONECT C11 3 C12 C10 H6 CONECT C10 3 C15 C11 C8 CONECT C8 3 C10 C7 C9 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H3 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 O1 N1 CONECT O1 1 C1 CONECT C9 3 C8 C4 H5 CONECT C4 3 C5 C9 N2 CONECT N2 3 C4 C3 H2 CONECT C3 3 N2 C17 C2 CONECT C17 3 C3 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C2 H15 CONECT C2 3 C3 C20 N1 CONECT N1 3 C1 C2 H1 CONECT H16 1 N3 CONECT H17 1 N3 CONECT H9 1 C14 CONECT H8 1 C13 CONECT H7 1 C12 CONECT H6 1 C11 CONECT H4 1 C7 CONECT H3 1 C6 CONECT H5 1 C9 CONECT H2 1 N2 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H1 1 N1 END HET HK7 40 HETNAM HK7 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3- HETNAM 2 HK7 yl)benzamide FORMUL HK7 C20 H15 N3 O2 RESIDUE HK8 32 CONECT O3 1 C13 CONECT C13 3 O3 C12 N2 CONECT C12 3 C13 C11 C7 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H8 CONECT C9 3 C10 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H7 CONECT C7 3 C12 C8 N1 CONECT N1 3 C7 C6 H6 CONECT N2 3 C13 C14 H10 CONECT C14 3 N2 C6 C15 CONECT C6 3 N1 C14 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C15 3 C14 C3 H11 CONECT C3 3 C4 C15 C2 CONECT C2 4 C3 C1 H2 H3 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H1 CONECT H9 1 C11 CONECT H8 1 C10 CONECT H7 1 C8 CONECT H6 1 N1 CONECT H10 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H11 1 C15 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H1 1 O1 END HET HK8 32 HETNAM HK8 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diaz HETNAM 2 HK8 epin-8-yl)acetic acid FORMUL HK8 C15 H11 Cl1 N2 O3 RESIDUE HK9 43 CONECT O4 1 C14 CONECT C14 3 O4 N2 C15 CONECT N2 3 C14 C13 H9 CONECT C13 3 N2 C18 C12 CONECT C18 3 C13 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C12 H15 CONECT C12 3 C13 C21 N1 CONECT N1 3 C12 C11 H8 CONECT C15 3 C14 C11 C16 CONECT C11 3 N1 C15 C10 CONECT C10 3 C11 C9 H7 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C9 H11 CONECT C9 3 C10 C17 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C2 CONECT C8 3 C7 O3 O2 CONECT O3 2 C8 H16 CONECT O2 1 C8 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H3 H2 H1 CONECT H9 1 N2 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H8 1 N1 CONECT H7 1 C10 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 O3 CONECT H3 1 C1 CONECT H2 1 C1 CONECT H1 1 C1 END HET HK9 43 HETNAM HK9 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]d HETNAM 2 HK9 iazepin-3-yl)benzoic acid FORMUL HK9 C21 H16 N2 O4 RESIDUE HKA 30 CONECT CAL 3 CAJ CAR OAL CONECT CAJ 3 CAL CAP HAJ CONECT CAP 3 CAJ CAI CAO CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAR HAK CONECT CAR 3 CAL CAK OAN CONECT CAO 3 CAP OAB OAA CONECT OAN 2 CAR C2 CONECT OAB 2 CAO HAB CONECT OAA 1 CAO CONECT CAM 4 OAL HAM1 HAM2 HAM3 CONECT CAG 3 CAE C2 HAG CONECT CAE 3 CAG CAD HAE CONECT C2 3 OAN CAG CAH CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT OAL 2 CAL CAM CONECT CAH 3 C2 CAF HAH CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAB 1 OAB CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE 1 CAE END HET HKA 30 HETNAM HKA 3-METHOXY-4-PHENOXYBENZOIC ACID FORMUL HKA C14 H12 O4 RESIDUE HKC 43 CONECT C19 4 O2 H191 H192 H193 CONECT O2 2 C19 C18 CONECT C18 3 O2 C2 C17 CONECT C2 3 C18 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H13 H11 H12 CONECT C17 3 C18 C16 H8 CONECT C16 3 C17 C4 C7 CONECT C4 3 C16 C3 C5 CONECT C3 3 C2 C4 H1 CONECT C7 3 C16 N1 C6 CONECT N1 3 C7 N2 H9 CONECT N2 2 N1 C8 CONECT C8 3 N2 C6 C9 CONECT C6 3 C7 C8 C5 CONECT C5 4 C4 C6 H2 H3 CONECT C9 3 C8 C15 C10 CONECT C15 3 C9 C14 H7 CONECT C14 3 C15 C12 H6 CONECT C12 3 C14 C11 C13 CONECT C11 3 C12 C10 H5 CONECT C10 3 C9 C11 H4 CONECT C13 3 C12 N6 N3 CONECT N6 3 C13 N5 H10 CONECT N5 2 N6 N4 CONECT N4 2 N5 N3 CONECT N3 2 C13 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H13 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H8 1 C17 CONECT H1 1 C3 CONECT H9 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H7 1 C15 CONECT H6 1 C14 CONECT H5 1 C11 CONECT H4 1 C10 CONECT H10 1 N6 END HET HKC 43 HETNAM HKC 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydr HETNAM 2 HKC oindeno[1,2-c]pyrazole FORMUL HKC C19 H16 N6 O2 RESIDUE HKI 71 CONECT CAJ 2 CBL NAD CONECT CAL 3 CAK CAN H1 CONECT CAK 3 CAL CAM H2 CONECT CAO 3 CAP CBI H3 CONECT CAP 3 CAO CBN H4 CONECT CAN 3 CAL CBK H5 CONECT CAS 3 CBR CBM H6 CONECT CAT 3 CBQ CBO H7 CONECT CAR 3 CBI CBJ H8 CONECT CAM 3 CAK NAZ H9 CONECT CAQ 3 CBL NBA H10 CONECT CBL 3 CAJ CAQ CBP CONECT CBR 3 CAS CBQ CBP CONECT CBQ 3 CAT CBR NBA CONECT CBI 3 CAO CAR NBC CONECT CBM 3 CAS CBO NBB CONECT CBP 3 CBL CBR NBC CONECT CBN 3 CAP CBJ OBE CONECT CBO 3 CAT CBM OBD CONECT CBJ 3 CAR CBN CLA CONECT CBK 3 CAN CAV NAZ CONECT CBH 3 CAX NBB OAG CONECT CAA 4 CAU H11 H12 H13 CONECT CAB 4 NBU H14 H15 H16 CONECT CAC 4 NBU H17 H18 H19 CONECT CAV 4 CBK OBE H20 H21 CONECT CAX 4 CBH CBT H22 H23 CONECT CBT 4 CAX CAY H24 H25 CONECT CAY 4 CBT NBU H26 H27 CONECT CAU 4 CAA OBD H28 H29 CONECT NAD 1 CAJ CONECT NBA 2 CAQ CBQ CONECT NAZ 2 CAM CBK CONECT NBC 3 CBI CBP H30 CONECT NBB 3 CBM CBH H31 CONECT NBU 3 CAB CAC CAY CONECT OAG 1 CBH CONECT OBE 2 CBN CAV CONECT OBD 2 CBO CAU CONECT CLA 1 CBJ CONECT H1 1 CAL CONECT H2 1 CAK CONECT H3 1 CAO CONECT H4 1 CAP CONECT H5 1 CAN CONECT H6 1 CAS CONECT H7 1 CAT CONECT H8 1 CAR CONECT H9 1 CAM CONECT H10 1 CAQ CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAC CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAV CONECT H21 1 CAV CONECT H22 1 CAX CONECT H23 1 CAX CONECT H24 1 CBT CONECT H25 1 CBT CONECT H26 1 CAY CONECT H27 1 CAY CONECT H28 1 CAU CONECT H29 1 CAU CONECT H30 1 NBC CONECT H31 1 NBB END HET HKI 71 HETSYN HKI Neratinib (HKI-272), bound form HETNAM HKI N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3- HETNAM 2 HKI cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamid HETNAM 3 HKI e FORMUL HKI C30 H31 Cl1 N6 O3 RESIDUE HKL 76 CONECT N1 3 C1 C7 FE CONECT C1 3 N1 C2 C34 CONECT C2 3 C1 C4 C3 CONECT C7 3 N1 C4 C8 CONECT C6 3 C5 H6 H6A CONECT C5 3 C6 C4 H5 CONECT C4 3 C2 C7 C5 CONECT C3 4 C2 H3 H3A H3B CONECT N2 3 C15 C9 FE CONECT O1 1 C21 CONECT C21 3 O1 C20 C22 CONECT C20 3 C21 C23 C18 CONECT C23 3 C20 C24 N3 CONECT C24 3 C23 C22 C25 CONECT C22 4 C21 C24 H22 H22A CONECT C18 3 C20 C19 C17 CONECT C19 4 C18 H19 H19A H19B CONECT C17 3 C18 N3 C16 CONECT N3 3 C23 C17 FE CONECT C16 3 C17 C15 H16 CONECT C15 3 N2 C16 C12 CONECT C12 3 C15 C13 C10 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C10 3 C12 C11 C9 CONECT C11 4 C10 H11 H11A H11B CONECT C9 3 N2 C10 C8 CONECT C8 3 C7 C9 H8 CONECT C34 3 C1 C33 H34 CONECT FE 4 N1 N2 N3 N4 CONECT N4 3 FE C25 C33 CONECT C25 3 C24 N4 C26 CONECT C33 3 C34 N4 C31 CONECT C31 4 C33 C32 C26 H33 CONECT C32 4 C31 H32 H32A H32B CONECT C26 4 C25 C31 C27 H341 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 3 C28 O4 O2 CONECT O4 1 C29 CONECT O2 2 C29 C30 CONECT C30 4 O2 H30 H30A H30B CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H8 1 C8 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C31 CONECT H341 1 C26 END HET HKL 76 HETNAM HKL Fe(III) pyropheophorbide-a methyl ester FORMUL HKL C34 H34 Fe1 N4 O3 RESIDUE HKV 15 CONECT O4 2 C5 H4 CONECT C5 3 O4 O3 C4 CONECT O3 1 C5 CONECT C4 4 C5 C3 HA H41 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 3 C3 O5 C1 CONECT O5 1 C2 CONECT C1 3 C2 O2 H1 CONECT O2 1 C1 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H1 1 C1 CONECT H41 1 C4 END HET HKV 15 HETNAM HKV 4,5-DIOXOPENTANOIC ACID FORMUL HKV C5 H6 O4 RESIDUE HL0 43 CONECT N 3 C10 C11 HN CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C10 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C13 C14 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C14 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 N O1 C9 CONECT C11 4 N C12 C14 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 O2 C12 H13 H13A CONECT C14 3 O2 O3 C11 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET HL0 43 HETSYN HL0 N-decanoyl-L-homoserine lactone HETNAM HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide FORMUL HL0 C14 H25 N1 O3 RESIDUE HL2 23 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG OH HB CONECT CG 4 CB CD1 CD2 HG CONECT OH 2 CB HOH CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HXT 1 OXT END HET HL2 23 HETSYN HL2 BETA-HYDROXYLEUCINE HETNAM HL2 (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid FORMUL HL2 C6 H13 N1 O3 RESIDUE HL4 25 CONECT C1 4 C2 C5 N7 H1 CONECT C2 3 C1 O6 OAP CONECT C4 4 C5 OAP H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT O6 1 C2 CONECT N7 3 C1 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C13 H11 H11A CONECT C13 4 C11 H13 H13A H13B CONECT OAP 2 C2 C4 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET HL4 25 HETSYN HL4 N-butyryl-L-homoserine lactone HETNAM HL4 N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide FORMUL HL4 C8 H13 N1 O3 RESIDUE HL6 31 CONECT N 3 C4 C5 HN CONECT C1 3 O1 O2 C4 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C5 CONECT C4 4 N C1 C3 H4 CONECT C5 3 N O3 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET HL6 31 HETSYN HL6 N-hexanoyl-L-homoserine lactone HETNAM HL6 N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide FORMUL HL6 C10 H17 N1 O3 RESIDUE HLC 36 CONECT N1 3 C4 C5 H1 CONECT C1 3 O1 O2 C4 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H3 CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H4 H5 CONECT O3 2 C8 C9 CONECT C4 4 N1 C1 C3 H6 CONECT O4 1 C5 CONECT C5 3 N1 O4 C6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 O3 C7 H11 H12 CONECT C9 3 O3 C10 C14 CONECT C10 3 C9 C11 H13 CONECT C11 3 C10 C12 H14 CONECT C12 3 C11 C13 CL1 CONECT C13 3 C12 C14 H15 CONECT C14 3 C9 C13 H16 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C14 CONECT CL1 1 C12 END HET HLC 36 HETNAM HLC 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]b HETNAM 2 HLC utanamide FORMUL HLC C14 H16 Cl1 N1 O4 RESIDUE HLD 17 CONECT OAC 1 CAM CONECT CAM 3 OAC CAF CAG CONECT CAF 3 CAM CAK H1 CONECT CAK 3 CAF CAI OAH CONECT CAI 3 CAK OAD OAA CONECT OAD 1 CAI CONECT OAA 2 CAI H2 CONECT CAG 3 CAM CAL H3 CONECT CAL 3 CAG OAH CAJ CONECT OAH 2 CAK CAL CONECT CAJ 3 CAL OAE OAB CONECT OAE 2 CAJ H4 CONECT OAB 1 CAJ CONECT H1 1 CAF CONECT H2 1 OAA CONECT H3 1 CAG CONECT H4 1 OAE END HET HLD 17 HETNAM HLD 4-oxo-4H-pyran-2,6-dicarboxylic acid FORMUL HLD C7 H4 O6 RESIDUE HLE 28 CONECT N 3 OH C2 HN CONECT OH 2 N HO CONECT CA 4 CB C C1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O H CONECT O 1 C CONECT C1 4 CA O3 C2 H1 CONECT O3 2 C1 HO3 CONECT C2 3 N C1 O2 CONECT O2 1 C2 CONECT HN 1 N CONECT HO 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 C CONECT H1 1 C1 CONECT HO3 1 O3 END HET HLE 28 HETNAM HLE 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE FORMUL HLE C8 H15 N1 O4 RESIDUE HLI 51 CONECT C1 4 O5 C8 H1 H1A CONECT N1 2 C3 C4 CONECT O1 1 C6 CONECT P1 4 O2 O3 O4 C11 CONECT CL1 1 C18 CONECT C2 3 N2 C3 C6 CONECT N2 3 C2 C4 C8 CONECT O2 2 P1 HO2 CONECT C3 3 N1 C2 N4 CONECT N3 3 C5 C6 HN3 CONECT O3 1 P1 CONECT C4 3 N1 N2 C7 CONECT N4 2 C3 C5 CONECT O4 2 P1 HO4 CONECT C5 3 N3 N4 N5 CONECT N5 3 C5 C14 HN5 CONECT O5 2 C1 C15 CONECT C6 3 O1 C2 N3 CONECT C7 3 C4 C9 C13 CONECT C8 4 C1 N2 H8 H8A CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 P1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 4 N5 H14 H14A H14B CONECT C15 3 O5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL1 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 xxCONECT HO2 1 O2 CONECT HN3 1 N3 xxCONECT HO4 1 O4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H14B 1 C14 CONECT HN5 1 N5 END HET HLI 51 HETNAM HLI (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo- HETNAM 2 HLI 6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid FORMUL HLI C20 H19 Cl1 N5 O5 P1 RESIDUE HLN 41 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC H4 H5 CONECT CAC 4 CAB CAD H6 H7 CONECT CAD 4 CAC CAE H8 H9 CONECT CAE 4 CAD CAF H10 H11 CONECT CAF 4 CAE PAG H12 H13 CONECT PAG 4 CAF OAH OAI OAJ CONECT OAH 2 PAG H14 CONECT OAI 1 PAG CONECT OAJ 2 PAG CAR CONECT CAR 3 OAJ CAQ CAS CONECT CAQ 3 CAR CAK H15 CONECT CAK 3 CAQ CAP CAL CONECT CAP 3 CAK CAO H16 CONECT CAO 3 CAP CAN H17 CONECT CAN 3 CAO CAM H18 CONECT CAM 3 CAN CAL H19 CONECT CAL 3 CAK CAM CAT CONECT CAT 3 CAL CAS H20 CONECT CAS 3 CAR CAT H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAE CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF xxCONECT H14 1 OAH CONECT H15 1 CAQ CONECT H16 1 CAP CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAM CONECT H20 1 CAT CONECT H21 1 CAS END HET HLN 41 HETNAM HLN hexyl(naphthalen-2-yloxy)phosphinic acid FORMUL HLN C16 H21 O3 P1 RESIDUE HLO 41 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 H4N1 H4N2 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT N3 3 C9 C13 C8 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C8 4 N3 O2 H8C1 H8C2 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H7C1 H7C2 CONECT N2 3 C7 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HA CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C22 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 H6 CONECT C22 3 C4 N5 H22 CONECT N5 2 C22 O4 CONECT O4 2 N5 H4 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 O1 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H4 1 O4 END HET HLO 41 HETNAM HLO 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}M HETNAM 2 HLO ETHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM FORMUL HLO C15 H17 N5 O4 2+ RESIDUE HLT 8 CONECT F1 1 C2 CONECT C2 4 F1 F2 F3 C1 CONECT F2 1 C2 CONECT F3 1 C2 CONECT C1 4 C2 BR CL HC1 CONECT BR 1 C1 CONECT CL 1 C1 CONECT HC1 1 C1 END HET HLT 8 HETNAM HLT 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE FORMUL HLT C2 H1 Br1 Cl1 F3 RESIDUE HLU 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG OH HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OH 2 CB HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET HLU 23 HETNAM HLU BETA-HYDROXYLEUCINE FORMUL HLU C6 H13 N1 O3 RESIDUE HLX 25 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB C7 H7 H8 CONECT C7 4 CG C8 C9 H9 CONECT C8 4 C7 H10 H11 H12 CONECT C9 4 C7 H13 H14 H15 CONECT O1 2 C H16 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 O1 END HET HLX 25 HETNAM HLX 5-methyl-L-norleucine FORMUL HLX C7 H15 N1 O2 RESIDUE HLZ 20 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 N3 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 N12 HN11 CONECT N12 3 N11 HN12 HN1A CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN12 1 N12 CONECT HN1A 1 N12 END HET HLZ 20 HETSYN HLZ Hydralazine, phthalazin-1-ylhydrazine HETNAM HLZ 1-hydrazinophthalazine FORMUL HLZ C8 H8 N4 RESIDUE HM2 40 CONECT N1 2 C1 C5 CONECT N2 2 C6 C7 CONECT N3 2 C6 C8 CONECT N4 3 C7 C10 HN4 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 N3 C5 CONECT C7 3 N2 N4 C9 CONECT C8 3 N3 C9 C18 CONECT C9 3 C7 C8 CL1 CONECT C10 4 N4 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C8 H181 H182 H183 CONECT CL1 1 C9 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET HM2 40 HETNAM HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIM HETNAM 2 HM2 IDIN-4-AMINE FORMUL HM2 C18 H17 Cl1 N4 RESIDUE HM3 15 CONECT C1 4 C2 O1 HOM H61 CONECT N1 2 C2 C6 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H4 CONECT C6 3 N1 C5 H5 CONECT O1 2 C1 H6 CONECT H3 1 C3 CONECT CL1 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 O1 CONECT HOM 1 C1 CONECT H61 1 C1 END HET HM3 15 HETSYN HM3 4-chloro-2-hydroxymethylpyridine HETNAM HM3 (4-chloropyridin-2-yl)methanol FORMUL HM3 C6 H6 Cl1 N1 O1 RESIDUE HM4 38 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C5 C6 CONECT N4 3 C9 C10 HN4 CONECT C1 3 S C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 S N1 N2 CONECT C4 3 N2 C5 O1 CONECT C5 3 N3 C4 C9 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N4 C5 C8 CONECT C10 3 N4 O2 O3 CONECT C11 4 C12 C13 C14 O3 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT O1 1 C4 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET HM4 38 HETNAM HM4 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN- HETNAM 2 HM4 3-YL}CARBAMATE FORMUL HM4 C14 H16 N4 O3 S1 RESIDUE HM5 37 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C5 C6 CONECT N4 3 C9 C10 HN4 CONECT C1 3 S C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 S N1 N2 CONECT C4 3 N2 C5 O1 CONECT C5 3 N3 C4 C9 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N4 C5 C8 CONECT C10 3 N4 C11 O2 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT O1 1 C4 CONECT O2 1 C10 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET HM5 37 HETNAM HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRI HETNAM 2 HM5 DINE-2-CARBOXAMIDE FORMUL HM5 C14 H16 N4 O2 S1 RESIDUE HM6 27 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 3 C1 N1 C3 CONECT N1 2 C2 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HA CONECT N2 3 C4 C8 N3 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 N4 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 HC CONECT N4 2 C9 N3 CONECT N3 2 N2 N4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HA 1 O3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC 1 O5 CONECT H1 1 O1 END HET HM6 27 HETSYN HM6 HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID HETNAM HM6 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6 HETNAM 2 HM6 -dicarboxylic acid FORMUL HM6 C10 H8 N4 O5 RESIDUE HM7 25 CONECT CBS 4 CBR SBT HBS1 HBS2 CONECT CBR 4 CBS CAA HBR1 HBR2 CONECT CAA 3 CBR NAB CAI CONECT NAB 2 CAA CA CONECT CAI 3 CAA OAJ NAH CONECT OAJ 2 CAI HAJ CONECT NAH 2 CAI CAF CONECT CAF 3 NAH OAG CA CONECT OAG 1 CAF CONECT CA 3 NAB CAF C CONECT C 3 CA SAE OXT CONECT SAE 2 C HAE CONECT CBU 4 SBT HBU1 HBU2 HBU3 CONECT SBT 2 CBS CBU CONECT OXT 2 C HXT CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HAJ 1 OAJ CONECT HAE 1 SAE CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBU3 1 CBU CONECT HXT 1 OXT END HET HM7 25 HETNAM HM7 3-methylthioethane-pyrazinedione FORMUL HM7 C8 H10 N2 O3 S2 RESIDUE HM8 28 CONECT N 3 CAA HN1 HN2 CONECT CAA 4 N CAV CAZ HAA CONECT CAV 4 CAA CAW OBW HAV CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT OBW 2 CAV SBV CONECT SBV 4 OBW OBZ OBY OBX CONECT OBZ 1 SBV CONECT OBY 1 SBV CONECT OBX 2 SBV HBX CONECT CAZ 3 CAA NBA OBB CONECT NBA 2 CAZ CAB CONECT OBB 2 CAZ CBC CONECT CBC 3 OBB OBD CAB CONECT OBD 2 CBC HBD CONECT CAB 3 NBA CBC C CONECT C 3 CAB SBG OXT CONECT SBG 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HAA 1 CAA CONECT HAV 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HBX 1 OBX CONECT HBD 1 OBD CONECT HXT 1 OXT END HET HM8 28 HETNAM HM8 2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-ox HETNAM 2 HM8 azole-4-carbothioic O-acid FORMUL HM8 C7 H10 N2 O7 S2 RESIDUE HM9 31 CONECT C 3 SAE CAC OXT CONECT SAE 2 C HAE CONECT CAC 3 C NAB CAF CONECT NAB 2 CAC CAA CONECT CAF 3 CAC OAG NAH CONECT OAG 2 CAF HAG CONECT NAH 2 CAF CAI CONECT CAI 3 NAH OAJ CAA CONECT OAJ 2 CAI HAJ CONECT CAA 3 NAB CAI CBW CONECT CBW 4 CAA CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX NBZ HBY1 HBY2 CONECT NBZ 3 CBY CCA HBZ CONECT CCA 3 NBZ NCC NCB CONECT NCC 2 CCA HCC CONECT NCB 3 CCA HCB1 HCB2 CONECT OXT 1 C CONECT HAE 1 SAE CONECT HAG 1 OAG CONECT HAJ 1 OAJ CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ 1 NBZ CONECT HCC 1 NCC CONECT HCB1 1 NCB CONECT HCB2 1 NCB END HET HM9 31 HETNAM HM9 6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CAR HETNAM 2 HM9 BOTHIOIC S-ACID FORMUL HM9 C9 H13 N5 O3 S1 RESIDUE HMA 15 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C OH HN2 CONECT OH 2 N2 HO CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2 1 N2 CONECT HO 1 OH END HET HMA 15 HETNAM HMA HYDROXYAMINOALANINE FORMUL HMA C3 H8 N2 O2 RESIDUE HMB 19 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OD1 OD2 HG CONECT CE 4 OD2 HE1 HE2 HE3 CONECT C 3 CA O O4 CONECT OD1 2 CG HD1 CONECT OD2 2 CG CE CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT O4 2 C H10 CONECT HD1 1 OD1 CONECT H10 1 O4 END HET HMB 19 HETNAM HMB (4S)-4-hydroxy-4-methoxybutanoic acid FORMUL HMB C5 H10 O4 RESIDUE HMC 24 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET HMC 24 HETNAM HMC 5-HYDROXYMETHYL-CHONDURITOL FORMUL HMC C7 H12 O5 RESIDUE HMD 29 CONECT BR1 1 C1 CONECT O1 1 C5 CONECT O2 1 C10 CONECT N1 2 C1 C4 CONECT N2 3 C5 C6 HN2 CONECT N3 2 C10 C11 CONECT N4 2 C9 C11 CONECT N5 3 C11 HN51 HN52 CONECT C1 3 BR1 N1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 3 N1 C3 C5 CONECT C5 3 O1 N2 C4 CONECT C6 4 N2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C3 C7 C9 H8 CONECT C9 3 N4 C8 C10 CONECT C10 3 O2 N3 C9 CONECT C11 3 N3 N4 N5 CONECT HN2 1 N2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 END HET HMD 29 HETSYN HMD HYMENIALDISINE HETNAM HMD 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRA HETNAM 2 HMD HYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE FORMUL HMD C11 H10 Br1 N5 O2 RESIDUE HME 79 CONECT FE 4 NC NB NA ND CONECT NC 3 FE C4C C1C CONECT NB 3 FE C4B C1B CONECT NA 3 FE C4A C1A CONECT ND 3 FE C4D C1D CONECT C4C 3 NC C3C CHC CONECT C3C 3 C4C C2C CAC CONECT C2C 3 C3C C1C CMC CONECT C1C 3 NC C2C C4B CONECT C4B 3 NB C1C C3B CONECT C3B 3 C4B C2B CMB CONECT C2B 3 C3B C1B CAB CONECT C1B 3 NB C2B CHB CONECT CHB 3 C1B CHA HHB CONECT CHA 3 CHB C4A HHA CONECT C4A 3 NA CHA C3A CONECT C3A 3 C4A C2A CMA CONECT C2A 3 C3A C1A CAA CONECT C1A 3 NA C2A C4D CONECT C4D 3 ND C1A C3D CONECT C3D 3 C4D C2D CAD CONECT C2D 3 C3D C1D CMD CONECT C1D 3 ND C2D CHD CONECT CHD 3 C1D CHC HHD CONECT CHC 3 C4C CHD HHC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CMB 4 C3B HMB1 HMB2 HMB3 CONECT CAB 4 C2B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT HHB 1 CHB CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD END HET HME 79 HETNAM HME PORPHYCENE CONTAINING FE FORMUL HME C34 H36 Fe1 N4 O4 2+ RESIDUE HMF 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C1 HG2 HG3 CONECT C1 3 CG C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET HMF 26 HETSYN HMF D-BETA-HOMOPHENYLALANINE HETNAM HMF 2-AMINO-4-PHENYL-BUTYRIC ACID FORMUL HMF C10 H13 N1 O2 RESIDUE HMG 97 CONECT P2A 4 O5A O4A O3A O6A CONECT O5A 1 P2A CONECT O4A 1 P2A CONECT O3A 2 P2A P1A CONECT O6A 2 P2A CCP CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 1 P1A CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B P3B CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H2B CONECT C1B 4 O4B C2B N9A H1B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 1 P3B CONECT O9A 1 P3B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A1 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A1 CONECT N6A 3 C6A H61A H62A CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H101 CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H8 CONECT C7P 4 N8P C6P H7P1 H7P2 CONECT C6P 4 C7P C5P H6P1 H6P2 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H4 CONECT C3P 4 N4P C2P H3P1 H3P2 CONECT C2P 4 C3P S1P H2P1 H2P2 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 H61 H62 H63 CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2' 1 C2B CONECT H2B 1 O2B CONECT H1B 1 C1B CONECT H2A1 1 C2A CONECT H8A1 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H101 1 CAP CONECT H10 1 OAP CONECT H8 1 N8P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT H4 1 N4P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HX 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET HMG 97 HETSYN HMG (S)-HMG-COA HETNAM HMG 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A FORMUL HMG C27 H39 N7 O20 P3 S1 5- RESIDUE HMH 19 CONECT CM2 4 C2A HCM1 HCM2 HCM3 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A HN41 HN42 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A HC6 CONECT C7A 4 C5A O1 HC71 HC72 CONECT O1 2 C7A HO1 CONECT HCM1 1 CM2 CONECT HCM2 1 CM2 CONECT HCM3 1 CM2 CONECT HN41 1 N4A CONECT HN42 1 N4A CONECT HC6 1 C6A CONECT HC71 1 C7A CONECT HC72 1 C7A CONECT HO1 1 O1 END HET HMH 19 HETNAM HMH 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE FORMUL HMH C6 H9 N3 O1 RESIDUE HMI 25 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET HMI 25 HETNAM HMI 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID FORMUL HMI C7 H13 N1 O4 RESIDUE HMK 34 CONECT C1 4 O1 C5 H11 H12A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C1 C4 O5 C11 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 O6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT O5 2 C5 HO5 CONECT O6 2 C7 HO6 CONECT C10 3 O2 C11 C12 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 H161 H162 CONECT O4 2 C14 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET HMK 34 HETNAM HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROM HETNAM 2 HMK ENE-3,6A(12AH)-DIOL FORMUL HMK C16 H12 O6 RESIDUE HMM 25 CONECT C31 4 N07 H311 H312 H313 CONECT N07 3 C31 C08 C12 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H141 H142 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 4 N11 C16 C18 H171 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 HO19 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO19 1 O19 END HET HMM 25 HETNAM HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1, HETNAM 2 HMM 2-A]PYRIDAZINE-1,3-DIONE FORMUL HMM C8 H11 N3 O3 RESIDUE HMN 42 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 HC6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HC6 1 C6 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET HMN 42 HETNAM HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC AC HETNAM 2 HMN ID FORMUL HMN C11 H21 N1 O9 RESIDUE HMO 32 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O18 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O10 H9 CONECT O10 2 C5 C9 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C7 CONECT O19 2 C1 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET HMO 32 HETSYN HMO ISOFORMONONETIN HETNAM HMO 4'-HYDROXY-7-METHOXYISOFLAVONE FORMUL HMO C16 H12 O4 RESIDUE HMP 25 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 3 C2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 HO4 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C4' 4 C2' H4'1 H4'2 H4'3 CONECT N 3 C1 O5 HN CONECT O5 2 N HO5 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT HN 1 N CONECT HO5 1 O5 END HET HMP 25 HETNAM HMP 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID FORMUL HMP C7 H13 N1 O4 RESIDUE HMQ 22 CONECT O5 1 C5 CONECT C5 3 O5 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 O6 O2 C1 CONECT O6 2 C2 O7 CONECT O7 2 O6 H7L CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 C7 CONECT C7 4 C1 C8 H71C H72C CONECT C8 3 C7 OD1 OD2 CONECT OD1 1 C8 CONECT OD2 2 C8 HD2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HD2 1 OD2 CONECT H7L 1 O7 END HET HMQ 22 HETNAM HMQ 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclo HETNAM 2 HMQ hexa-1,4-dien-1-yl]ethanoic acid FORMUL HMQ C8 H8 O6 RESIDUE HMR 29 CONECT N 3 CA H H2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 O CH2 OXT CONECT O 1 C CONECT CH2 4 CA C HC1 HC2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HC1 1 CH2 CONECT HC2 1 CH2 CONECT HXT 1 OXT END HET HMR 29 HETNAM HMR BETA-HOMOARGININE FORMUL HMR C7 H16 N4 O2 RESIDUE HMS 25 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H1 CONECT O3 2 P1 H2 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H3 H4 CONECT C2 4 C1 O5 C3 H5 CONECT O5 2 C2 H6 CONECT C3 4 C2 O6 C4 H7 CONECT O6 2 C3 H8 CONECT C4 3 C3 O7 C5 CONECT O7 1 C4 CONECT C5 4 C4 O8 H9 H10 CONECT O8 2 C5 H11 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 O5 CONECT H7 1 C3 CONECT H8 1 O6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 O8 END HET HMS 25 HETNAM HMS 5-O-phosphono-L-ribulose FORMUL HMS C5 H11 O8 P1 RESIDUE HMT 78 CONECT C18 4 O3 H18 H18A H18B CONECT O3 2 C18 C2 CONECT C2 3 O3 C1 C3 CONECT C1 3 C2 C9 H1 CONECT C9 4 C1 C12 N1 C4 CONECT C12 4 C9 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 N1 H10 H10A CONECT N1 3 C9 C10 C8 CONECT C8 4 N1 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C16 C5 CONECT C16 3 C6 C15 H16 CONECT C15 3 C16 O2 C14 CONECT O2 2 C15 C17 CONECT C17 4 O2 O1 H17 H17A CONECT O1 2 C17 C14 CONECT C14 3 C15 O1 C13 CONECT C13 3 C14 C5 H13 CONECT C5 3 C6 C13 C4 CONECT C4 4 C9 C5 C3 H4 CONECT C3 4 C2 C4 O4 H3 CONECT O4 2 C3 C19 CONECT C19 3 O4 O5 C20 CONECT O5 1 C19 CONECT C20 4 C19 C21 O6 C24 CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O8 O7 CONECT O8 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 H23 H23A H23B CONECT O6 2 C20 HO6 CONECT C24 4 C20 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C29 O9 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT O9 2 C27 HO9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO6 1 O6 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO9 1 O9 END HET HMT 78 HETSYN HMT Homoharringtonine, Cephalotaxine, [3(R)]-4-methyl 2-hyd HETSYN 2 HMT roxy-2-(4-hydroxy-4-methylpentyl)butanedioate HETNAM HMT (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethy HETNAM 2 HMT l)-6-methylheptanoyl]cephalotaxine FORMUL HMT C29 H39 N1 O9 RESIDUE HMU 16 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 O4 C5 CONECT O3 2 CM5 H3 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 O3 C5 HM51 HM52 CONECT C6 3 N1 C5 H6 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 O3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT H6 1 C6 END HET HMU 16 HETSYN HMU 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM HMU 5-HYDROXYMETHYL URACIL FORMUL HMU C5 H6 N2 O3 RESIDUE HMY 49 CONECT O23 1 C7 CONECT C7 3 O23 O8 C2 CONECT O8 2 C7 C9 CONECT C9 4 O8 C25 C10 H9 CONECT C25 4 C9 H25 H25A H25B CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 O20 C6 CONECT O20 2 C1 HO20 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O21 C4 CONECT O21 2 C5 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C18 CONECT C18 4 C3 O31 C17 H18 CONECT O31 2 C18 C17 CONECT C17 4 C18 O31 C16 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 O29 C14 H15 CONECT O29 2 C15 HO29 CONECT C14 4 C15 O28 C13 H14 CONECT O28 2 C14 HO28 CONECT C13 3 C12 C14 O24 CONECT O24 1 C13 CONECT H9 1 C9 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO20 1 O20 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT HO29 1 O29 CONECT H14 1 C14 CONECT HO28 1 O28 END HET HMY 49 HETSYN HMY Hypothemycin HETNAM HMY (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-me HETNAM 2 HMY thyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxa HETNAM 3 HMY cyclotetradecine-6,12(1aH)-dione FORMUL HMY C19 H22 O8 RESIDUE HMZ 28 CONECT CAA 4 OAK HAA HAAA HAAB CONECT OAB 1 CAL CONECT OAC 1 CAM CONECT OAD 2 CAL HOAD CONECT OAE 2 CAO HOAE CONECT CAF 3 CAG CAN HAF CONECT CAG 3 CAF CAP HAG CONECT CAH 3 CAN CAO HAH CONECT CAI 4 CAJ CAL HAI HAIA CONECT CAJ 4 CAI CAM HAJ HAJA CONECT OAK 2 CAA CAN CONECT CAL 3 OAB OAD CAI CONECT CAM 3 OAC CAJ CAP CONECT CAN 3 CAF CAH OAK CONECT CAO 3 OAE CAH CAP CONECT CAP 3 CAG CAM CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET HMZ 28 HETNAM HMZ 4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid FORMUL HMZ C11 H12 O5 RESIDUE HN0 64 CONECT OP3 2 P HOP3 CONECT C 4 C1 C3 H HA CONECT P 4 OP3 O5' OP1 OP2 CONECT C1 4 C O1 O4 H1 CONECT N1 3 C2 C6 HN1 CONECT O1 2 C1 HO1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 HN2 CONECT C3 4 C N2 C7 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT O4 2 C1 C7 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C3 O4 C9 H7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 C10 H9 H9A CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET HN0 64 HETNAM HN0 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofura HETNAM 2 HN0 n-3-yl]guanosine 5'-(dihydrogen phosphate) FORMUL HN0 C19 H30 N5 O9 P1 RESIDUE HN1 64 CONECT C 4 C1 C3 H HA CONECT P 4 OP1 OP3 O5' OP2 CONECT C1 4 C N1 O11 H31 CONECT N1 3 C1 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C3 CONECT C3 4 C N2 C7 H3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C3 C9 O10 H7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 C10 H9 H9A CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT O10 2 C7 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C1 H16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT OP1 1 P CONECT C2' 4 C1' C3' H2' H2'A CONECT OP3 2 P HOP3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP2 2 P HOP2 CONECT H 1 C CONECT HA 1 C CONECT H31 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 xxCONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP2 1 OP2 END HET HN1 64 HETNAM HN1 (6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 HN1 ranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetr HETNAM 3 HN1 ahydropyrimido[1,2-a]purin-10(3H)-one FORMUL HN1 C19 H30 N5 O9 P1 RESIDUE HN2 42 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 C6 N4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O8 C8A H8 CONECT O8 2 C8 HO8 CONECT C8A 4 C8 C1 N4 H8A CONECT C1 4 C8A O1 C2 H1 CONECT O1 2 C1 HO1 CONECT N4 3 C5 C8A C3 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H8A 1 C8A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET HN2 42 HETSYN HN2 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-tri HETSYN 2 HN2 hydroxy-indolizidine HETNAM HN2 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydro HETNAM 2 HN2 indolizin-5-yl]ethanone FORMUL HN2 C16 H21 N1 O4 RESIDUE HN3 45 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 H17 H17A H17B CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 C6 N4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O8 C8A H8 CONECT O8 2 C8 HO8 CONECT C8A 4 C8 C1 N4 H8A CONECT C1 4 C8A O1 C2 H1 CONECT O1 2 C1 HO1 CONECT N4 3 C5 C8A C3 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H8A 1 C8A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET HN3 45 HETSYN HN3 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1 HETSYN 2 HN3 ,2,8-trihydroxy-indolizidine HETNAM HN3 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydrox HETNAM 2 HN3 yoctahydroindolizin-5-yl]ethanone FORMUL HN3 C17 H23 N1 O4 RESIDUE HN4 54 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C15 CONECT C17 4 C14 C18 C19 C20 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT C20 4 C17 H20 H20A H20B CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 N4 C6 H5 CONECT N4 3 C5 C3 C8A CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C8A H1 CONECT O1 2 C1 HO1 CONECT C8A 4 N4 C1 C8 H8A CONECT C8 4 C8A O8 C7 H8 CONECT O8 2 C8 HO8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C5 C7 H6 H6A CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H8A 1 C8A CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 END HET HN4 54 HETSYN HN4 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethy HETSYN 2 HN4 l]-1,2,8-trihydroxy-indolizidine HETNAM HN4 1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihy HETNAM 2 HN4 droxyoctahydroindolizin-5-yl]ethanone FORMUL HN4 C20 H29 N1 O4 RESIDUE HN5 55 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C8A C7 H8 CONECT C8A 4 C8 N4 C1 H8A CONECT N4 3 C8A C3 C5 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C8A C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 N4 C6 C9 H5 CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C20 C19 C18 CONECT C20 4 C17 H20 H20A H20B CONECT C19 4 C17 H19 H19A H19B CONECT C18 4 C17 H18 H18A H18B CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H8A 1 C8A CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 END HET HN5 55 HETSYN HN5 (1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2, HETSYN 2 HN5 8-trihydroxy-indolizidine HETNAM HN5 (1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahy HETNAM 2 HN5 droindolizine-1,2,8-triol FORMUL HN5 C20 H31 N1 O3 RESIDUE HN6 55 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C8A C7 H8 CONECT C8A 4 C8 N4 C1 H8A CONECT N4 3 C8A C3 C5 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C8A C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 N4 C6 C9 H5 CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C20 C19 C18 CONECT C20 4 C17 H20 H20A H20B CONECT C19 4 C17 H19 H19A H19B CONECT C18 4 C17 H18 H18A H18B CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H8A 1 C8A CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 END HET HN6 55 HETSYN HN6 (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2, HETSYN 2 HN6 8-trihydroxy-indolizidine HETNAM HN6 (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahy HETNAM 2 HN6 droindolizine-1,2,8-triol FORMUL HN6 C20 H31 N1 O3 RESIDUE HN7 54 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C15 CONECT C17 4 C14 C18 C19 C20 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT C20 4 C17 H20 H20A H20B CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 C6 N4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O8 C8A H8 CONECT O8 2 C8 HO8 CONECT N4 3 C5 C3 C8A CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C8A H1 CONECT O1 2 C1 HO1 CONECT C8A 4 C8 N4 C1 H8A CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H8A 1 C8A END HET HN7 54 HETSYN HN7 (1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethy HETSYN 2 HN7 l]-1,2,8-trihydroxy-indolizidine HETNAM HN7 1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihy HETNAM 2 HN7 droxyoctahydroindolizin-5-yl]ethanone FORMUL HN7 C20 H29 N1 O4 RESIDUE HNA 28 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C13 3 C3 C14 O13 CONECT C14 3 C13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 O22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 HC25 CONECT O16 1 C16 CONECT O13 1 C13 CONECT O1 2 C1 HO1 CONECT O22 2 C22 HO22 CONECT N4 3 C4 O4B O4A CONECT O4B 1 N4 CONECT O4A 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HO1 1 O1 CONECT HO22 1 O22 END HET HNA 28 HETNAM HNA 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE FORMUL HNA C14 H7 N1 O6 RESIDUE HNB 29 CONECT C1 4 C2 O4 O1 H1 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 H19 H29 H39 CONECT O4 2 C1 C4 CONECT O1 2 C1 HO1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT H3A 1 C3 END HET HNB 29 HETNAM HNB (2S,5R)-5-pentyltetrahydrofuran-2-ol FORMUL HNB C9 H18 O2 RESIDUE HNC 41 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB CAQ CONECT CAA 4 CAH HAA HAAA HAAB CONECT OAC 1 CAF CONECT OAE 2 CAP HOAE CONECT CAF 3 OAC CAK HAF CONECT CAH 4 CAA CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAL HAJ HAJA CONECT CAK 4 CAF CAQ HAK HAKA CONECT CAL 4 CAJ CAP HAL HALA CONECT CAP 4 OAE CAL CAQ HAP CONECT CAQ 4 SG CAK CAP HAQ CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HOXT 1 OXT END HET HNC 41 HETSYN HNC Cysteine covalently modified with 4-hydroxy-2-nonenal HETNAM HNC S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine FORMUL HNC C12 H23 N1 O4 S1 RESIDUE HND 31 CONECT C1 4 C2 O11 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT O10 2 C4 HO10 CONECT O11 2 C1 HO11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO10 1 O10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT HO11 1 O11 CONECT H2A 1 C2 CONECT H1A 1 C1 CONECT H3A 1 C3 END HET HND 31 HETNAM HND (4S)-nonane-1,4-diol FORMUL HND C9 H20 O2 RESIDUE HNE 27 CONECT C1 3 C2 O11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT O10 2 C4 H10 CONECT O11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H10 1 O10 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H1 1 C1 END HET HNE 27 HETNAM HNE (2E,4R)-4-HYDROXYNON-2-ENAL FORMUL HNE C9 H16 O2 RESIDUE HNF 26 CONECT H15' 1 O1 CONECT O1 2H15' C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H25' CONECT C3 3 C2 C4 H4' CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H1' CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 4 C5 C8 H12' H22' CONECT C10 3 C7 C11 H3' CONECT C11 3 C10 C12 HO3' CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 H3 CONECT N1 3 C12 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT H25' 1 C2 CONECT H4' 1 C3 CONECT H1' 1 C6 CONECT H12' 1 C9 CONECT H22' 1 C9 CONECT H3' 1 C10 CONECT HO3' 1 C11 CONECT H3 1 C13 END HET HNF 26 HETSYN HNF 2-hydroxy-7-nitrofluorene HETNAM HNF 7-nitro-9H-fluoren-2-ol FORMUL HNF C13 H9 N1 O3 RESIDUE HNH 25 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 H81 CONECT C7 3 C3 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H9 H101 CONECT C10 4 C9 N11 H10 H121 CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H81 1 O6 CONECT H9 1 C9 CONECT H101 1 C9 CONECT H10 1 C10 CONECT H121 1 C10 END HET HNH 25 HETSYN HNH 6-hydroxy-N-Methyl-myosmine HETNAM HNH 5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol FORMUL HNH C10 H12 N2 O1 RESIDUE HNI 75 CONECT NI 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 NI C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 NI C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 NI C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 NI C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HNI 75 HETNAM HNI PROTOPORPHYRIN IX CONTAINING NI(II) FORMUL HNI C34 H32 N4 Ni1 O4 RESIDUE HNK 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C3 C8 N11 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO6 1 O6 END HET HNK 27 HETSYN HNK 6-hydroxy-D-nicotine HETNAM HNK 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol FORMUL HNK C10 H14 N2 O1 RESIDUE HNL 27 CONECT N1 2 C4 C6 CONECT C2 3 C3 C5 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 N1 C3 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 H16 CONECT C7 4 C3 C8 N11 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 O6 END HET HNL 27 HETSYN HNL 6-hydroxy-L-nicotine HETNAM HNL 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol FORMUL HNL C10 H14 N2 O1 RESIDUE HNM 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 H14 CONECT C7 3 C3 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 O6 END HET HNM 28 HETNAM HNM 1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one FORMUL HNM C10 H14 N2 O2 RESIDUE HNP 30 CONECT C1 4 C2 O2 H11 H12 CONECT C2 4 C1 C5 O5 H2 CONECT C3 4 C4 C7 N1 O5 CONECT C4 4 C3 C5 O7 H4 CONECT C5 4 C2 C4 O6 H5 CONECT C6 3 N1 N2 O9 CONECT C7 3 C3 N2 O8 CONECT N1 3 C3 C6 HN1 CONECT N2 3 C6 C7 HN2 CONECT O1 1 P1 CONECT O2 2 C1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O5 2 C2 C3 CONECT O6 2 C5 HO6 CONECT O7 2 C4 HO7 CONECT O8 1 C7 CONECT O9 1 C6 CONECT P1 4 O1 O2 O3 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET HNP 30 HETNAM HNP HYDANTOCIDIN-5'-MONOPHOSPHATE FORMUL HNP C7 H11 N2 O9 P1 RESIDUE HNQ 20 CONECT C1 3 N1 C2 C9 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C5 C6 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT O3 2 C4 HO3 CONECT C4 3 C3 O3 C5 CONECT C5 3 N2 C4 C9 CONECT C6 3 N2 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C5 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET HNQ 20 HETSYN HNQ NITROXOLINE HETNAM HNQ 5-nitroquinolin-8-ol FORMUL HNQ C9 H6 N2 O3 RESIDUE HNR 44 CONECT CAW 4 CAX HAW1 HAW2 HAW3 CONECT CAX 4 CAW CAV HAX1 HAX2 CONECT CAV 4 CAX CAU HAV1 HAV2 CONECT CAU 4 CAV NAQ HAU1 HAU2 CONECT NAQ 3 CAU CAR CAP CONECT CAR 3 NAQ NAS CAI CONECT NAS 3 CAR HAS1 HAS2 CONECT CAP 3 NAQ OAO NAG CONECT OAO 1 CAP CONECT NAG 3 CAP CAH HAG CONECT CAH 3 NAG OAA CAI CONECT OAA 1 CAH CONECT CAI 3 CAR CAH NAJ CONECT NAJ 3 CAI CAB SAK CONECT CAB 4 NAJ HAB1 HAB2 HAB3 CONECT SAK 4 NAJ OAT OAC CAL CONECT OAT 1 SAK CONECT OAC 1 SAK CONECT CAL 3 SAK CAM CAD CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAF HAN CONECT CAF 3 CAN CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAL CAE HAD CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT HAG 1 NAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET HNR 44 HETNAM HNR N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDI HETNAM 2 HNR N-5-YL)-N-METHYL-BENZENESULFONAMIDE FORMUL HNR C15 H20 N4 O4 S1 RESIDUE HNT 27 CONECT C1 4 C2 C8A H11 H12 CONECT C2 4 C1 C22 N41 H2 CONECT O2 1 N1 CONECT C4 4 C4A N41 H41A H42 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 N1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT O22 2 C22 H22 CONECT C22 4 C2 O22 H221 H222 CONECT C8A 3 C1 C8 C4A CONECT N1 3 O2 C6 O3 CONECT O3 1 N1 CONECT C4A 3 C4 C5 C8A CONECT N41 3 C2 C4 H41 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H22 1 O22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H41 1 N41 END HET HNT 27 HETSYN HNT 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLI HETSYN 2 HNT NE HETNAM HNT [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHAN HETNAM 2 HNT OL FORMUL HNT C10 H12 N2 O3 RESIDUE HNV 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 O7 C12 CONECT O7 2 C13 C16 CONECT C16 4 O7 H161 H162 H163 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET HNV 43 HETNAM HNV 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranosi HETNAM 2 HNV de FORMUL HNV C16 H20 O7 RESIDUE HNW 40 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT O7 2 C7 HD CONECT C7 4 O7 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 O1 C12 CONECT O1 2 C13 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT HD 1 O7 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET HNW 40 HETNAM HNW D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL FORMUL HNW C15 H18 O7 RESIDUE HO 1 END HET HO 1 HETNAM HO HOLMIUM ATOM FORMUL HO Ho1 RESIDUE HO2 53 CONECT C18 4 C17 H18 H18A H18B CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 O21 C12 H13 CONECT O21 2 C13 HO21 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C09 H10 CONECT C09 3 C10 C08 H09 CONECT C08 4 C09 C07 H08 H08A CONECT C07 4 C08 C06 H07 H07A CONECT C06 4 C07 C05 H06 H06A CONECT C05 4 C06 C04 H05 H05A CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 C02 H03 H03A CONECT C02 4 C03 C01 H02 H02A CONECT C01 3 C02 O20 O19 CONECT O20 1 C01 CONECT O19 2 C01 HO19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO21 1 O21 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H09 1 C09 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HO19 1 O19 END HET HO2 53 HETNAM HO2 (9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid FORMUL HO2 C18 H32 O3 RESIDUE HO3 1 END HET HO3 1 HETNAM HO3 HOLMIUM (III) ATOM FORMUL HO3 Ho1 3+ RESIDUE HO6 24 CONECT C1 3 C2 C6 CL CONECT N1 2 N2 C8 CONECT O1 1 C9 CONECT S1 2 C4 C7 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 S2 CONECT O2 2 C9 HO2 CONECT S2 2 N2 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 S1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 S1 S2 C8 CONECT C8 3 N1 C7 C9 CONECT C9 3 O1 O2 C8 CONECT CL 4 C1 HL HLA HLB CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HL 1 CL CONECT HLA 1 CL CONECT HLB 1 CL END HET HO6 24 HETSYN HO6 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiaz HETSYN 2 HO6 ole HETNAM HO6 5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox HETNAM 2 HO6 ylic acid FORMUL HO6 C10 H8 N2 O2 S2 RESIDUE HOA 5 CONECT N 3 O HN1 HN2 CONECT O 2 N HO CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O END HET HOA 5 HETNAM HOA HYDROXYAMINE FORMUL HOA H3 N1 O1 RESIDUE HOB 109 CONECT P 4 O5' OP1 OP2 O9 CONECT O1 2 C2 C1' CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 C9 CONECT C9 4 O8 C10 C14 H9 CONECT C1' 4 O1 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 4 C11 C13 C15 C19 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT C15 4 C12 H15 H15A H15B CONECT C16 3 C11 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C12 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 C27 CONECT C23 4 C18 C22 C25 H23 CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C22 C26 C28 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H10 1 C10 CONECT H20 1 C20 CONECT H30 1 C30 CONECT H10A 1 C10 CONECT H20A 1 C20 CONECT H30A 1 C30 CONECT H1' 1 C1' CONECT H21 1 C21 CONECT H31 1 C31 CONECT H21A 1 C21 CONECT H31A 1 C31 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H2'A 1 C2' CONECT H2 1 C2 CONECT H32 1 C32 CONECT H2A 1 C2 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H3' 1 C3' CONECT H3 1 C3 CONECT H13 1 C13 CONECT H3A 1 C3 CONECT H13A 1 C13 CONECT H33 1 C33 CONECT H4' 1 C4' CONECT H4 1 C4 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H4A 1 C4 CONECT H14A 1 C14 CONECT H24A 1 C24 CONECT H34A 1 C34 CONECT H24B 1 C24 CONECT H34B 1 C34 CONECT H5'A 1 C5' CONECT H15 1 C15 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H15A 1 C15 CONECT H25A 1 C25 CONECT H35A 1 C35 CONECT H15B 1 C15 CONECT H35B 1 C35 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO3' 1 O3' xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT O9 1 P END HET HOB 109 HETNAM HOB (3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2 HETNAM 2 HOB -deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy] HETNAM 3 HOB propyl}carbamate FORMUL HOB C36 H62 N1 O9 P1 RESIDUE HOC 27 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 C6 H71 H72 CONECT OH 2 C2 HOH CONECT C1 3 C2 O1A O1B CONECT C2 4 OH C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C7 C5 H61 H62 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOH 1 OH CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1A 1 O1A END HET HOC 27 HETNAM HOC (2S)-2-HYDROXYOCTANOIC ACID FORMUL HOC C8 H16 O3 RESIDUE HOE 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O1 CONECT C7 3 C3 N1 N2 CONECT C8 3 C9 C13 N1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N2 CONECT C14 3 C10 N3 N4 CONECT C15 3 C16 C20 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N4 CONECT C21 4 C22 N5 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT C23 4 C24 N6 H231 H232 CONECT C24 4 C23 N5 H241 H242 CONECT C25 4 N6 H251 H252 H253 CONECT N1 3 C7 C8 HN1 CONECT N2 2 C7 C13 CONECT N3 3 C14 C15 HN3 CONECT N4 2 C14 C20 CONECT N5 3 C17 C21 C24 CONECT N6 4 C22 C23 C25 HN6 CONECT O1 2 C6 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET HOE 57 HETSYN HOE HOECHST 33258 HETNAM HOE 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI HETNAM 2 HOE -BENZIMIDAZOLE FORMUL HOE C25 H25 N6 O1 1+ RESIDUE HOH 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET HOH 3 HETNAM HOH WATER FORMUL HOH H2 O1 RESIDUE HOL 109 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' O1 H1' CONECT O4' 2 C4' C1' CONECT O1 2 C1' C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 O8 O7 CONECT O8 2 C6 C9 CONECT C9 4 O8 C14 C10 H9 CONECT C14 4 C9 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 C19 C15 CONECT C11 3 C12 C10 C16 CONECT C10 4 C9 C11 H101 H102 CONECT C16 3 C11 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C12 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 C24 CONECT C23 4 C18 C22 C25 H23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 C28 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C24 4 C22 H241 H242 H243 CONECT C15 4 C12 H151 H152 H153 CONECT O7 1 C6 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET HOL 109 HETNAM HOL ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA HETNAM 2 HOL -D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE FORMUL HOL C36 H62 N1 O9 P1 RESIDUE HOM 28 CONECT CA 3 CA2 CA9 CB CONECT CA2 3 CA OA2 OA3 CONECT CA3 3 CA4 CA8 OA3 CONECT CA4 3 CA3 CA5 HA41 CONECT CA5 3 CA4 CA6 OA4 CONECT CA6 3 CA5 CA7 HA61 CONECT CA7 3 CA6 CA8 HA71 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 CB8 CONECT CB 4 CA CB7 HB1 HB2 CONECT CB7 4 CB OA1 HB71 HB72 CONECT CB8 4 CA9 HB81 HB82 HB83 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA4 2 CA5 HO41 CONECT OA1 2 CB7 HO11 CONECT HA41 1 CA4 CONECT HA61 1 CA6 CONECT HA71 1 CA7 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB83 1 CB8 CONECT HO41 1 OA4 CONECT HO11 1 OA1 END HET HOM 28 HETNAM HOM 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN FORMUL HOM C12 H12 O4 RESIDUE HOP 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 4 C4 C12 C8 H7 CONECT C12 4 C7 C11 H121 H122 CONECT C11 4 C12 C10 O19 H11 CONECT C10 4 C11 C9 C13 H10 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C11 HO9 CONECT C20 3 C16 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN2 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO9 1 O19 CONECT HN2 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO8 1 O28 END HET HOP 55 HETSYN HOP OXY-COPE-HAPTEN HETNAM HOP (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANO HETNAM 2 HOP L FORMUL HOP C23 H27 N1 O4 RESIDUE HOQ 37 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 C9 C10 CONECT O22 2 C21 HOM CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO CONECT N7 3 C3 C6 HN7 CONECT C9 4 C21 H91 H92 H93 CONECT C10 4 C21 H101 H102 H103 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET HOQ 37 HETNAM HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETH HETNAM 2 HOQ YL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL HOQ C11 H19 N1 O5 S1 RESIDUE HOS 100 CONECT C23 4 C22 H23 H23A H23B CONECT C22 4 C23 C2 H22 H22A CONECT C2 4 C22 C24 O1 C3 CONECT C24 4 C2 H24 H24A H24B CONECT O1 2 C2 C1 CONECT C1 3 O1 C13 C12 CONECT C13 3 C1 C9 H13 CONECT C12 3 C1 O5 C11 CONECT O5 2 C12 HO5 CONECT C11 3 C12 CL1 C10 CONECT CL1 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C13 C10 C8 CONECT C8 4 C9 O4 C7 H8 CONECT O4 2 C8 HO4 CONECT C7 4 C8 N6 C6 H7 CONECT N6 3 C7 C28 HN6 CONECT C28 4 N6 H28 H28A H28B CONECT C6 3 C7 O3 N2 CONECT O3 1 C6 CONECT N2 3 C6 C5 HN2 CONECT C5 4 N2 C25 C4 H5 CONECT C25 3 C5 C27 C26 CONECT C27 4 C25 H27 H27A H27B CONECT C26 3 C25 H26 H26A CONECT C4 3 C5 O2 N1 CONECT O2 1 C4 CONECT N1 3 C4 C3 HN1 CONECT C3 4 C2 N1 C14 H3 CONECT C14 3 C3 O6 N3 CONECT O6 1 C14 CONECT N3 3 C14 C29 C15 CONECT C29 4 N3 C30 H29 H29A CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C15 H31 CONECT C15 4 N3 C31 C16 H15 CONECT C16 3 C15 O7 N4 CONECT O7 1 C16 CONECT N4 3 C16 C17 HN4 CONECT C17 3 N4 C32 C18 CONECT C32 3 C17 C35 C33 CONECT C35 4 C32 H35 H35A H35B CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT C18 3 C17 O8 N5 CONECT O8 1 C18 CONECT N5 3 C18 C19 HN5 CONECT C19 3 N5 C36 C20 CONECT C36 3 C19 O9 O10 CONECT O9 1 C36 CONECT O10 2 C36 HO10 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O11 O12 CONECT O11 2 C21 HO11 CONECT O12 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HN6 1 N6 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HN5 1 N5 CONECT HO10 1 O10 CONECT H20 1 C20 CONECT HO11 1 O11 END HET HOS 100 HETNAM HOS Phomopsin A FORMUL HOS C36 H45 Cl1 N6 O12 RESIDUE HOX 25 CONECT O 1 C CONECT C 3 O OXT CA CONECT N 3 CA HN HNA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 NZ CE1 CE2 CONECT NZ 3 CZ HNZ HNZA CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET HOX 25 HETNAM HOX 4-amino-L-phenylalanine FORMUL HOX C9 H12 N2 O2 RESIDUE HOZ 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA N1 H1 H2 CONECT N1 3 C HN11 HN12 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET HOZ 21 HETNAM HOZ (4S)-4,5-DIAMINOPENTANOIC ACID FORMUL HOZ C5 H12 N2 O2 RESIDUE HP0 55 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 H31 CONECT C2 4 C1 N C3 H3 CONECT N 3 C2 H H2 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT N2 3 C10 C11 C20 CONECT C10 4 C1 N2 H12 H13 CONECT C11 4 N2 C C13 H14 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C13 4 C11 C14 H15 H16 CONECT C14 4 C13 C15 C19 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C15 C17 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C19 4 C14 C18 C20 H26 CONECT C20 4 N2 C19 H27 H28 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H31 1 O1 CONECT H3 1 C2 CONECT H 1 N CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT HXT 1 OXT CONECT H2 1 N END HET HP0 55 HETNAM HP0 (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl HETNAM 2 HP0 ]decahydroisoquinoline-3-carboxylic acid FORMUL HP0 C20 H30 N2 O3 RESIDUE HP1 88 CONECT C 3 C2 C32 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32 H33 CONECT C4 3 C5 C32 N CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT C32 3 C C4 O6 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT O6 1 C32 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 3 C20 C21 C22 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT H11 1 N11 END HET HP1 88 HETSYN HP1 IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-D HETSYN 2 HP1 IMETHYLAMINO PROPYLAMIDE HETNAM HP1 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE FORMUL HP1 C31 H40 N11 O6 1+ RESIDUE HP2 89 CONECT N1 3 C6 C5 HN1 CONECT C1 3 C6 C10 O6 CONECT C8 3 N3 C6 H8 CONECT N3 3 C8 C9 C10 CONECT C6 3 N1 C1 C8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT O2 1 C11 CONECT N4 3 C11 C12 HN4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT N5 3 C14 C15 C16 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 N5 C23 CONECT C23 3 C16 O3 N11 CONECT O3 1 C23 CONECT N7 3 C21 C22 C20 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C20 4 N7 C19 H201 H202 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C20 C18 H191 H192 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N H31 H32A H33 CONECT N 3 C3 C2 C4 CONECT C2 3 N C H2 CONECT N8 3 C C24 HN8 CONECT C 3 C2 N8 C32 CONECT C32 3 C C4 H32 CONECT C4 3 N C32 C5 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C28 4 N9 H281 H282 H283 CONECT N9 3 C28 C27 C25 CONECT C27 3 N9 C26 H27 CONECT C26 3 C27 N10 H26 CONECT N10 2 C26 C25 CONECT C25 3 N9 N10 C24 CONECT C24 3 N8 C25 O4 CONECT O4 1 C24 CONECT O5 1 C31 CONECT C31 3 N6 O5 C30 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 N11 H291 H292 CONECT N11 3 C23 C29 H11 CONECT O6 2 C1 HO6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H32 1 C32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 N11 CONECT HO6 1 O6 END HET HP2 89 HETSYN HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-D HETSYN 2 HP2 IMETHYLAMINO PROPYLAMIDE HETNAM HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL HP2 C31 H41 N11 O6 RESIDUE HP3 13 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET HP3 13 HETNAM HP3 2,3-PROPANDIOL FORMUL HP3 C3 H8 O2 RESIDUE HP6 23 CONECT C20 4 C21 H201 H202 H203 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET HP6 23 HETNAM HP6 HEPTANE FORMUL HP6 C7 H16 RESIDUE HP7 65 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5C CONECT PB 4 O1B O2B O3A O3B CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'Q CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C1C 4 N1 C2C O4C H1C CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C6' 3 O'P O'Q C5' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'Q 1 O'Q CONECT H1' 1 C1' CONECT H1C 1 C1C CONECT H2' 1 C2' CONECT HN2' 1 N2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4C 1 C4C CONECT H5' 1 C5' CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET HP7 65 HETNAM HP7 (2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4- HETNAM 2 HP7 dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy- HETNAM 3 HP7 hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihyd HETNAM 4 HP7 roxy-oxane-2-carboxylic acid FORMUL HP7 C17 H25 N3 O18 P2 RESIDUE HP8 51 CONECT S 4 O5' NHS OS1 OS2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT O9 1 C21 CONECT C1' 4 N9 C2' O4' H1' CONECT C1S 3 C21 C2S C6S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 3 O9 C1S NHS CONECT C2S 3 C1S O2S C3S CONECT O2S 2 C2S HO2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3S 3 C2S O3S C4S CONECT O3S 2 C3S HO3S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4S 3 C3S C5S H4S CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 S C5' CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT NHS 3 S C21 HNHS CONECT OS1 1 S CONECT OS2 1 S CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2S 1 O2S CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3S 1 O3S CONECT H4' 1 C4' CONECT H4S 1 C4S CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5S 1 C5S CONECT H6S 1 C6S CONECT HNHS 1 NHS END HET HP8 51 HETSYN HP8 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine HETNAM HP8 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosin HETNAM 2 HP8 e FORMUL HP8 C17 H18 N6 O9 S1 RESIDUE HPA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET HPA 14 HETNAM HPA HYPOXANTHINE FORMUL HPA C5 H4 N4 O1 RESIDUE HPB 27 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C1' H41 H42 CONECT C1' 3 C4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O2 2 C2 HO2 CONECT N3 3 C3 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET HPB 27 HETNAM HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE FORMUL HPB C10 H15 N1 O1 RESIDUE HPC 25 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O CH CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CH 4 C HCH1 HCH2 HCH3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH1 1 CH CONECT HCH2 1 CH CONECT HCH3 1 CH END HET HPC 25 HETNAM HPC 3-AMINO-4-PHENYL-BUTAN-2-ONE FORMUL HPC C10 H13 N1 O1 RESIDUE HPD 26 CONECT P 4 O5' O1P O2P O3P CONECT O5' 2 P C5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O4' 2 C4' HO'4 CONECT O3' 2 C3' HO'3 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' HO'1 CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C5' O4' C3' H4' CONECT C2' 4 C1' C3' H2'1 H2'2 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'4 1 O4' CONECT HO'3 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO'1 1 O1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET HPD 26 HETSYN HPD OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE HETNAM HPD 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE FORMUL HPD C5 H13 O7 P1 RESIDUE HPE 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HXT 1 OXT END HET HPE 26 HETNAM HPE HOMOPHENYLALANINE FORMUL HPE C10 H13 N1 O2 RESIDUE HPF 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT N8 3 C5 C9 HN8 CONECT C9 4 N8 C10 O17 H9 CONECT C10 4 C9 C11 O18 H10 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT O17 2 C9 H17 CONECT O18 2 C10 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT H14 1 O14 xxCONECT H15 1 O15 CONECT H17 1 O17 CONECT H18 1 O18 END HET HPF 32 HETNAM HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE FORMUL HPF C9 H14 N1 O7 P1 RESIDUE HPG 13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET HPG 13 HETNAM HPG HYDROXYPROPYLOXY GROUP FORMUL HPG C3 H8 O2 RESIDUE HPH 25 CONECT C 4 O CA OXT HC CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HO 1 O CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 C CONECT HXT 1 OXT END HET HPH 25 HETSYN HPH (2S)-2-amino-3-phenylpropane-1,1-diol HETNAM HPH (2S)-2-amino-3-phenylpropane-1,1-diol FORMUL HPH C9 H13 N1 O2 RESIDUE HPI 59 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C04 C08 H071 H072 CONECT C08 4 C07 N09 C22 H08 CONECT N09 3 C08 C10 H09 CONECT C10 4 N09 C11 C19 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C10 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H21 CONECT C22 3 C08 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 C29 H25 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 H281 H282 CONECT C29 4 C25 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 O21 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET HPI 59 HETNAM HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGI HETNAM 2 HPI NE FORMUL HPI C23 H27 N3 O6 RESIDUE HPJ 49 CONECT C4 4 C5 C3 H1 H2 CONECT C14 3 C10 C13 C15 CONECT C5 4 C4 N6 H3 H4 CONECT C11 3 C9 N6 N12 CONECT C7 3 C8 N6 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C11 C8 C10 CONECT C10 3 C14 C9 H7 CONECT C13 3 C14 N12 H8 CONECT C3 4 C4 O2 H9 H10 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C3 C1 CONECT N6 3 C5 C11 C7 CONECT N12 2 C11 C13 CONECT C15 3 C14 C16 N17 CONECT C16 3 C15 C23 H14 CONECT N17 3 C15 O18 C20 CONECT O18 2 N17 H15 CONECT C20 3 N17 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 C23 H16 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 C26 C28 H19 CONECT C28 3 C27 C29 H20 CONECT C29 3 C24 C28 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C16 CONECT H15 1 O18 CONECT H16 1 C22 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C29 END HET HPJ 49 HETNAM HPJ 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyrid HETNAM 2 HPJ in-5-yl]-4-phenylpyridin-2(1H)-one FORMUL HPJ C22 H21 N3 O3 RESIDUE HPK 25 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 4 CA6 CA4 HA51 HA52 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 1 CA2 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 1 CA1 CONECT OA1 1 CA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 END HET HPK 25 HETNAM HPK (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE FORMUL HPK C12 H9 O4 1- RESIDUE HPL 27 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C12 H51 H52 CONECT C6 4 C1 H61 H62 H63 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H14 1 C14 END HET HPL 27 HETSYN HPL N-HEPTYLFORMAMIDE HETNAM HPL HEPTYLFORMAMIDE FORMUL HPL C8 H17 N1 O1 RESIDUE HPM 70 CONECT C1 4 C2 N6 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 N6 H5C1 H5C2 CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 O39 H8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 O37 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 2 C15 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 N28 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H27 CONECT N28 3 C25 C29 H28 CONECT C29 3 N28 C30 O36 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O36 1 C29 CONECT O37 2 C12 C38 CONECT C38 4 O37 H381 H382 H383 CONECT O39 2 C8 H39 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 O39 END HET HPM 70 HETNAM HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6 HETNAM 2 HPM -METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE FORMUL HPM C28 H31 N7 O4 RESIDUE HPN 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET HPN 24 HETNAM HPN HEPTANAMIDE FORMUL HPN C7 H15 N1 O1 RESIDUE HPO 27 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 O1 CONECT C7 4 C6 P1 H71 H72 CONECT O1 1 C6 CONECT P1 4 C7 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 END HET HPO 27 HETNAM HPO 2-OXOHEPTYLPHOSPHONIC ACID FORMUL HPO C7 H15 O4 P1 RESIDUE HPP 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 END HET HPP 22 HETNAM HPP HYDROXYPHENYL PROPIONIC ACID FORMUL HPP C9 H10 O3 RESIDUE HPQ 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET HPQ 28 HETNAM HPQ HOMOPHENYLALANINYLMETHANE FORMUL HPQ C11 H15 N1 O1 RESIDUE HPR 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 N9 H81 H82 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET HPR 33 HETNAM HPR 6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE FORMUL HPR C10 H14 N4 O5 RESIDUE HPS 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 xxCONECT H14 1 O14 xxCONECT H15 1 O15 END HET HPS 18 HETSYN HPS PHENYLPHOSPHATE HETNAM HPS PHENYL DIHYDROGEN PHOSPHATE FORMUL HPS C6 H7 O4 P1 RESIDUE HPT 25 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 C3 N1 C11 CONECT C1 3 N1 N2 O1 CONECT N1 3 C5 C1 H1 CONECT C2 3 O2 C3 N2 CONECT N2 3 C1 C2 H2 CONECT O1 1 C1 CONECT O3 2 C13 H3 CONECT C11 4 C5 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 O3 C12 H132 H131 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 O3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 END HET HPT 25 HETNAM HPT 6-HYDROXYPROPYLTHYMINE FORMUL HPT C8 H12 N2 O3 RESIDUE HPU 41 CONECT C14 3 C13 C21 H1 CONECT C11 3 C10 C12 H2 CONECT C7 3 C8 C9 N5 CONECT C8 3 C7 C12 H3 CONECT C9 3 C7 C10 H4 CONECT C10 3 C11 C9 H5 CONECT C12 3 C11 C8 C13 CONECT C13 3 C14 C12 N15 CONECT C1 4 S2 H6 H7 H8 CONECT S2 4 C1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 3 C7 S2 H9 CONECT N15 3 C13 O16 C18 CONECT O16 2 N15 H10 CONECT C18 3 N15 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 H11 CONECT C21 3 C14 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H12 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C22 C26 H16 CONECT H1 1 C14 CONECT H2 1 C11 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 N5 CONECT H10 1 O16 CONECT H11 1 C20 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 END HET HPU 41 HETNAM HPU N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl) HETNAM 2 HPU phenyl]methanesulfonamide FORMUL HPU C18 H16 N2 O4 S1 RESIDUE HPV 16 CONECT C2 3 C3 O3 C1 CONECT O4P 2 P HO4P CONECT P 4 O4P O2P O3P O1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O1P 2 P C3 CONECT C3 4 C2 O1P H3 H3A CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 xxCONECT HO4P 1 O4P xxCONECT HO2P 1 O2P CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 END HET HPV 16 HETSYN HPV Hydroxypyruvic acid phosphate HETNAM HPV 2-oxo-3-(phosphonooxy)propanoic acid FORMUL HPV C3 H5 O7 P1 RESIDUE HPW 49 CONECT C14 4 S13 H1 H2 H3 CONECT C7 3 C8 C9 N5 CONECT C8 3 C7 C18 H4 CONECT C9 3 C7 C10 H5 CONECT C10 3 C9 N11 C17 CONECT C1 4 S2 H6 H7 H8 CONECT S2 4 C1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 3 C7 S2 H9 CONECT N11 3 C10 S13 H10 CONECT S13 4 C14 N11 O15 O16 CONECT O15 1 S13 CONECT O16 1 S13 CONECT C17 3 C10 C18 H11 CONECT C18 3 C8 C17 C19 CONECT C19 3 C18 C20 N21 CONECT C20 3 C19 C27 H12 CONECT N21 3 C19 O22 C24 CONECT O22 2 N21 H13 CONECT C24 3 N21 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 H14 CONECT C27 3 C20 C26 C28 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H15 CONECT C30 3 C29 C31 H16 CONECT C31 3 C30 C32 H17 CONECT C32 3 C31 C33 H18 CONECT C33 3 C28 C32 H19 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 N5 CONECT H10 1 N11 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 O22 CONECT H14 1 C26 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 END HET HPW 49 HETNAM HPW N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl HETNAM 2 HPW )-5-methanesulfonylamino-phenyl]-methanesulfonamide FORMUL HPW C19 H19 N3 O6 S2 RESIDUE HPX 26 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 H1 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HA2 CONECT OA1 1 CA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT H1 1 CA3 CONECT HA3 1 OA3 CONECT HA2 1 OA2 END HET HPX 26 HETNAM HPX (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID FORMUL HPX C12 H10 O4 RESIDUE HPY 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HPY 14 HETNAM HPY 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE FORMUL HPY C4 H6 N2 O2 RESIDUE HPZ 26 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HOA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 1 CA1 CONECT OA1 2 CA1 HOA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HOA1 1 OA1 END HET HPZ 26 HETNAM HPZ (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID FORMUL HPZ C12 H10 O4 RESIDUE HQ 40 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 3 C5 C9 N1 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C11 CONECT N1 3 C10 C2 O1 CONECT O4 2 C4 HO4 CONECT C11 4 C2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O1 1 N1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET HQ 40 HETNAM HQ 2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM FORMUL HQ C16 H21 N1 O2 RESIDUE HQ2 35 CONECT NAA 2 CAH CAL CONECT NAB 3 CAK CAN CAQ CONECT NAC 3 CAO CAP HNAC CONECT CAD 3 CAE CAI HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAM CONECT CAG 3 CAF CAH CAJ CONECT CAH 3 NAA CAG CAI CONECT CAI 3 CAD CAH OAR CONECT CAJ 3 CAG CAK HAJ CONECT CAK 3 NAB CAJ CAL CONECT CAL 3 NAA CAK HAL CONECT CAM 3 CAF OAS OAT CONECT CAN 4 NAB CAO HAN HANA CONECT CAO 4 NAC CAN HAO HAOA CONECT CAP 4 NAC CAQ HAP HAPA CONECT CAQ 4 NAB CAP HAQ HAQA CONECT OAR 2 CAI HOAR CONECT OAS 1 CAM CONECT OAT 2 CAM HOAT CONECT HNAC 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HOAT 1 OAT END HET HQ2 35 HETNAM HQ2 8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid FORMUL HQ2 C14 H15 N3 O3 RESIDUE HQ6 34 CONECT O9 1 C9 CONECT C9 3 O9 C10 N2 CONECT C10 4 C9 H101 H102 H103 CONECT N2 3 C9 C5 H2 CONECT C5 4 N2 C6 C4 H5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HA CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 C8 N1 HD CONECT C8 4 C2 O8 H81C H82C CONECT O8 2 C8 H8 CONECT N1 3 C2 C7 H1 CONECT C7 4 C6 N1 H71C H72C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HA 1 O6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT HD 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1 1 N1 CONECT H8 1 O8 END HET HQ6 34 HETNAM HQ6 N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)a HETNAM 2 HQ6 zepan-4-yl]acetamide FORMUL HQ6 C9 H18 N2 O5 RESIDUE HQ9 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21C H22C CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 1 C3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 4 C1' C5' O6' H6' CONECT O6' 2 C6' H6'A CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 O6' END HET HQ9 20 HETNAM HQ9 2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)e HETNAM 2 HQ9 thanoic acid FORMUL HQ9 C8 H8 O4 RESIDUE HQA 29 CONECT OXT 2 C HOXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N C03 HA CONECT N 3 CA HN HNA CONECT C03 4 CA C04 H03 H03A CONECT C04 3 C03 C05 C14 CONECT C05 3 C04 N06 H05 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 C13 CONECT C08 3 C07 O09 C10 CONECT O09 2 C08 HO09 CONECT C10 3 C08 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C07 C12 C14 CONECT C14 3 C04 C13 H14 CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H05 1 C05 CONECT HO09 1 O09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET HQA 29 HETNAM HQA 3-(8-hydroxyquinolin-3-yl)-L-alanine FORMUL HQA C12 H12 N2 O3 RESIDUE HQC 59 CONECT O33 1 C20 CONECT C20 3 O33 C17 H20 CONECT C17 4 C20 C9 N1 H17 CONECT C9 4 C17 C11 H91 H92 CONECT C11 3 C9 O32 O29 CONECT O32 1 C11 CONECT O29 2 C11 H29 CONECT N1 3 C17 C19 HN1 CONECT C19 3 N1 O30 C10 CONECT O30 1 C19 CONECT C10 4 C19 C14 C12 H10 CONECT C14 3 C10 S35 C5 CONECT S35 2 C14 C7 CONECT C7 3 S35 C15 H7 CONECT C15 3 C7 C5 H15 CONECT C5 3 C14 C15 H5 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C6 H131 H132 CONECT C6 4 C13 C16 H61 H62 CONECT C16 4 C6 N3 H161 H162 CONECT N3 3 C16 C8 HN3 CONECT C8 3 N3 O31 C18 CONECT O31 1 C8 CONECT C18 3 C8 N2 C24 CONECT N2 2 C18 C21 CONECT C24 3 C18 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C4 C21 CONECT C4 3 C22 C27 H4 CONECT C21 3 N2 C22 C25 CONECT C25 3 C21 O28 C26 CONECT O28 2 C25 H28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C4 C26 H27 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H29 1 O29 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H28 1 O28 CONECT H26 1 C26 CONECT H27 1 C27 END HET HQC 59 HETNAM HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHE HETNAM 2 HQC N-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID FORMUL HQC C24 H25 N3 O6 S1 RESIDUE HQD 22 CONECT N1 3 C2 C9 H1N CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 O13 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C 4 C2 HC1 HC2 HC3 CONECT O3 2 C3 H3 CONECT O13 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1N 1 N1 END HET HQD 22 HETNAM HQD 3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE FORMUL HQD C10 H9 N1 O2 RESIDUE HQE 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 END HET HQE 14 HETNAM HQE benzene-1,4-diol FORMUL HQE C6 H6 O2 RESIDUE HQI 25 CONECT N1 3 CAK CAM HN1 CONECT N2 2 CAE CAO CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAK CONECT OAC 2 CAL HOAC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 N2 CAD HAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAD CAN HAH CONECT CAK 3 N1 CAA OAB CONECT CAL 3 OAC CAF CAO CONECT CAM 3 N1 CAG CAN CONECT CAN 3 CAH CAM CAO CONECT CAO 3 N2 CAL CAN CONECT HN1 1 N1 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET HQI 25 HETSYN HQI 8-hydroxyquinoline HETNAM HQI N-(8-hydroxyquinolin-5-yl)acetamide FORMUL HQI C11 H10 N2 O2 RESIDUE HQL 55 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C21 CONECT C5 4 C4 O1 C15 H5 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 C13 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 N2 N5 CONECT N2 3 C12 N3 HN1 CONECT N3 2 N2 N4 CONECT N4 2 N3 N5 CONECT N5 2 C12 N4 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C6 C13 H141 H142 CONECT C15 3 C5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C4 C22 H21 CONECT C22 3 C1 C21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN1 1 N2 END HET HQL 55 HETSYN HQL HQL-79 HETNAM HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERI HETNAM 2 HQL DINE FORMUL HQL C22 H27 N5 O1 RESIDUE HQN 15 CONECT C1 3 C2 C6 H1 CONECT O1 2 C3 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 O1 C2 C4 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O3 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 END HET HQN 15 HETNAM HQN benzene-1,2,4-triol FORMUL HQN C6 H6 O3 RESIDUE HQO 40 CONECT C1 3 O1 C2 C10 CONECT O1 2 C1 HO11 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 C11 CONECT N1 3 C3 O4 C5 CONECT O4 1 N1 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C13 H111 H112 CONECT C12 4 C13 C14 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO11 1 O1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET HQO 40 HETSYN HQO 2-HEPTYL-1-OXY-QUINOLIN-4-OL HETNAM HQO 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE FORMUL HQO C16 H21 N1 O2 RESIDUE HQP 45 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CAM 4 CAL CBB HAM1 HAM2 CONECT CBB 4 CAL CAM CAX HBB CONECT CAX 3 CBB CAK NAS CONECT CAK 3 CAX CAV HAK CONECT NAS 3 CAX NAN HAS CONECT NAN 2 NAS CAV CONECT CAV 3 CAK NAN NAR CONECT NAR 3 CAV C6 HAR CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAJ C4 CONECT CAJ 3 C5 CAD HAJ CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAC C4 HAI CONECT C4 3 C5 CAI N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAQ CONECT NAQ 2 C2 CAU CONECT CAU 3 NAQ CAG CAH CONECT CAG 3 CAU CAE HAG CONECT CAE 3 CAG CAT HAE CONECT CAT 4 CAE CAB CAF HAT CONECT CAB 2 CAT NAA CONECT NAA 1 CAB CONECT CAF 3 CAT CAH HAF CONECT CAH 3 CAU CAF HAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB 1 CBB CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAR 1 NAR CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAT 1 CAT END HET HQP 45 HETNAM HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN- HETNAM 2 HQP 2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE FORMUL HQP C21 H17 N7 RESIDUE HQQ 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 C7 C8 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O11 2 C11 C14 CONECT C14 3 O11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET HQQ 37 HETNAM HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE FORMUL HQQ C17 H14 N2 O4 RESIDUE HQU 21 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET HQU 21 HETNAM HQU 3-HYDROXYQUINALDIC ACID FORMUL HQU C10 H7 N1 O3 RESIDUE HQY 18 CONECT OAA 2 CAJ HOAA CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD NAH HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAI CAK HAG CONECT NAH 2 CAE CAM CONECT CAI 3 CAG CAL HAI CONECT CAJ 3 OAA CAK CAM CONECT CAK 3 CAG CAJ HAK CONECT CAL 3 CAF CAI CAM CONECT CAM 3 NAH CAJ CAL CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK END HET HQY 18 HETSYN HQY 8-hydroxyquinoline HETNAM HQY quinolin-8-ol FORMUL HQY C9 H7 N1 O1 RESIDUE HQZ 22 CONECT OAA 1 SAP CONECT SAP 4 OAA OAB CAL NAM CONECT OAB 1 SAP CONECT CAL 4 SAP HAL1 HAL2 HAL3 CONECT NAM 3 SAP CAK HAM CONECT CAK 4 NAM CAJ B HAK CONECT CAJ 4 CAK HAJ1 HAJ2 HAJ3 CONECT B 4 CAK OAC OAD OXT CONECT OAC 2 B HAC CONECT OAD 2 B HAD CONECT OXT 2 B HXT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAM 1 NAM CONECT HAK 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAC 1 OAC CONECT HAD 1 OAD CONECT HXT 1 OXT END HET HQZ 22 HETNAM HQZ trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1 HETNAM 2 HQZ -) FORMUL HQZ C3 H11 B1 N1 O5 S1 1- RESIDUE HR1 74 CONECT N1 3 C6 C2 C12 CONECT C4 3 C26 C23 H4 CONECT C5 3 C1 C27 C12 CONECT C6 4 N1 C13 C14 H6 CONECT C7 4 C8 C12 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C10 4 C9 C11 H101 H102 CONECT C13 4 C6 H131 H132 H133 CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C29 H17 CONECT C20 3 C17 C26 N2 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C4 C20 H26 CONECT C28 3 C22 C19 H28 CONECT O1 1 C3 CONECT C3 3 O1 C2 N2 CONECT C2 3 N1 C3 C1 CONECT C14 4 C6 H141 H142 H143 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C16 3 C31 C19 N2 CONECT C19 3 C28 C16 H19 CONECT N2 3 C20 C3 C16 CONECT C23 3 C4 C29 H23 CONECT C29 3 C17 C23 H29 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT C18 3 C15 C27 H18 CONECT F1 1 C30 CONECT C12 3 N1 C5 C7 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H351 H352 CONECT C36 3 C35 O7 O6 CONECT O7 2 C36 HO7 CONECT O6 1 C36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO7 1 O7 END HET HR1 74 HETNAM HR1 (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENY HETNAM 2 HR1 L-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYD HETNAM 3 HR1 ROXYHEPTANOIC ACID FORMUL HR1 C33 H33 F1 N2 O5 RESIDUE HR2 73 CONECT N1 3 C10 C3 C1 CONECT C4 3 C5 C6 C1 CONECT C5 3 C4 C9 C3 CONECT C6 4 C4 C2 H61 H62 CONECT C7 3 C15 F1 C18 CONECT C8 3 C15 C9 H8 CONECT C10 4 N1 C12 C11 H10 CONECT C13 3 N15 O14 C1 CONECT C15 3 C7 C8 H15 CONECT C17 3 C28 N15 C32 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C20 C22 O33 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C24 4 C23 C25 H241 H242 CONECT C28 3 C17 C29 H28 CONECT F1 1 C7 CONECT C9 3 C5 C8 C14 CONECT C14 3 C9 C18 H14 CONECT C18 3 C7 C14 H18 CONECT C3 3 N1 C5 C19 CONECT C19 4 C20 C3 H191 H192 CONECT O33 2 C21 HO33 CONECT C23 4 C22 C24 O34 H23 CONECT O34 2 C23 HO34 CONECT C25 3 C24 O27 O26 CONECT O27 1 C25 CONECT O26 2 C25 HO26 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C2 4 C6 C16 H21A H22 CONECT C16 4 C2 N15 H161 H162 CONECT N15 3 C13 C17 C16 CONECT O14 1 C13 CONECT C1 3 N1 C4 C13 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C17 C31 H32 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO26 1 O26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET HR2 73 HETNAM HR2 (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENY HETNAM 2 HR2 L-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-D HETNAM 3 HR2 IHYDROXYHEPTANOIC ACID FORMUL HR2 C30 H35 F1 N2 O5 RESIDUE HR7 29 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 2 CE CH CONECT CH 3 NZ NH2 NH1 CONECT NH2 3 CH HH21 HH22 CONECT NH1 3 CH HH11 HH12 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 CB C HA HA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA 1 CA CONECT HA2 1 CA CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET HR7 29 HETSYN HR7 BETA-HOMOARGININE HETNAM HR7 (3S)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid FORMUL HR7 C7 H16 N4 O2 RESIDUE HRB 52 CONECT CP5 4 CP4 HP51 HP52 HP53 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 4 CP4 CP2 HP31 HP32 CONECT CP2 4 CP3 CP1 HP21 HP22 CONECT CP1 4 CP2 C5 HP11 HP12 CONECT C5 4 CP1 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C2 4 O1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 NE2 H4 CONECT NE2 3 C4 CD2 CE1 CONECT CD2 3 NE2 CG HD2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 2 CE1 CG CONECT CG 3 CD2 ND1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA CA1 HN CONECT CA1 3 N CA2 OA1 CONECT CA2 4 CA1 HA21 HA22 HA23 CONECT OA1 1 CA1 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP53 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 END HET HRB 52 HETNAM HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURA HETNAM 2 HRB N-3-YL]-L-HISTIDINE FORMUL HRB C17 H27 N3 O5 RESIDUE HRC 34 CONECT O1 1 S CONECT S 4 O1 O2 C9 N CONECT O2 1 S CONECT C9 3 S C14 C10 CONECT C14 3 C9 C13 H1 CONECT C13 3 C14 C12 H2 CONECT C12 3 C13 C11 H3 CONECT C11 3 C12 C10 H4 CONECT C10 3 C9 C11 H5 CONECT N 3 S C1 H6 CONECT C1 3 N C6 C2 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 H7 H8 H9 CONECT C2 3 C1 C8 C3 CONECT C8 4 C2 H10 H11 H12 CONECT C3 3 C2 C4 H13 CONECT C4 3 C3 O3 C5 CONECT O3 2 C4 H14 CONECT C5 3 C6 C4 H15 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 N CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C3 CONECT H14 1 O3 CONECT H15 1 C5 END HET HRC 34 HETNAM HRC N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide FORMUL HRC C14 H15 N1 O3 S1 RESIDUE HRD 30 CONECT N1 2 C4 C3 CONECT N3 3 C4 C6 H121 CONECT C4 3 N1 N3 N2 CONECT C5 4 N2 H5 H5A H9 CONECT C6 3 N3 C7 C3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 C9 CONECT C10 3 N4 N5 N6 CONECT C1 3 C8 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C6 C2 CONECT N2 3 C4 C5 H10 CONECT C9 3 C8 O1 N4 CONECT O1 1 C9 CONECT N4 3 C10 C9 H13 CONECT N5 3 C10 C11 H111 CONECT C11 4 N5 H11 H11A H12 CONECT N6 2 C10 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C5 CONECT H10 1 N2 CONECT H111 1 N5 CONECT H12 1 C11 CONECT H13 1 N4 CONECT H121 1 N3 END HET HRD 30 HETNAM HRD 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quina HETNAM 2 HRD zolin-8-one FORMUL HRD C11 H12 N6 O1 RESIDUE HRG 29 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG' HB1 HB2 CONECT CG 4 CG' CD HG1 HG2 CONECT CG' 4 CB CG HG'1 HG'2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HXT 1 OXT END HET HRG 29 HETNAM HRG L-HOMOARGININE FORMUL HRG C7 H16 N4 O2 RESIDUE HRI 20 CONECT CZ 4 CH1 CH2 CL HCZ CONECT CH1 4 CZ CF1 HCH1 HCH2 CONECT CF1 4 CH1 CI1 CI2 HCF1 CONECT CI1 4 CF1 HI11 HI12 HI13 CONECT CI2 4 CF1 HI21 HI22 HI23 CONECT CH2 3 CZ OF2 OF3 CONECT OF2 1 CH2 CONECT OF3 2 CH2 HOF3 CONECT CL 1 CZ CONECT HCZ 1 CZ CONECT HCH1 1 CH1 CONECT HCH2 1 CH1 CONECT HCF1 1 CF1 CONECT HI11 1 CI1 CONECT HI12 1 CI1 CONECT HI13 1 CI1 CONECT HI21 1 CI2 CONECT HI22 1 CI2 CONECT HI23 1 CI2 CONECT HOF3 1 OF3 END HET HRI 20 HETNAM HRI ALPHA-CHLOROISOCAPROIC ACID FORMUL HRI C6 H11 Cl1 O2 RESIDUE HRM 28 CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT CAL 3 CAB NAH CAP CONECT NAH 2 CAL CAC CONECT CAC 3 NAH CAE HAC CONECT CAE 3 CAC CAO HAE CONECT CAO 3 CAE CAP CAN CONECT CAP 3 CAL CAO NAI CONECT NAI 3 CAP CAM HNAI CONECT CAM 3 NAI CAG CAN CONECT CAG 3 CAM CAK HAG CONECT CAN 3 CAO CAM CAF CONECT CAF 3 CAN CAD HAF CONECT CAD 3 CAF CAK HAD CONECT CAK 3 CAG CAD OAJ CONECT OAJ 2 CAK CAA CONECT CAA 4 OAJ HAA1 HAA2 HAA3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HNAI 1 NAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET HRM 28 HETSYN HRM 7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL, HARMINE HETNAM HRM 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE FORMUL HRM C13 H12 N2 O1 RESIDUE HRO 15 CONECT OAA 2 CAH H1 CONECT CAH 3 OAA OAD CAI CONECT OAD 1 CAH CONECT CAI 3 CAH CAJ NAF CONECT CAJ 3 CAI CL CAL CONECT CL 1 CAJ CONECT CAL 3 CAJ OAC NAG CONECT OAC 1 CAL CONECT NAG 3 CAL CAK H3 CONECT CAK 3 NAG OAB NAF CONECT OAB 1 CAK CONECT NAF 3 CAI CAK H2 CONECT H1 1 OAA CONECT H3 1 NAG CONECT H2 1 NAF END HET HRO 15 HETSYN HRO 5-Chloroorotic acid HETNAM HRO 5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbo HETNAM 2 HRO xylic acid FORMUL HRO C5 H3 Cl1 N2 O4 RESIDUE HRP 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 OX CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OX 2 CZ3 HOX CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HE3 1 CE3 CONECT HOX 1 OX CONECT HXT 1 OXT END HET HRP 28 HETNAM HRP 5-HYDROXY-L-TRYPTOPHAN FORMUL HRP C11 H12 N2 O3 RESIDUE HS1 38 CONECT N1 3 C11 C8 S1 CONECT C2 3 C4 C1 H2 CONECT N2 2 C9 O5 CONECT C4 3 C2 O3 C7 CONECT C5 3 C3 C7 H5 CONECT C6 4 C8 O6 C12 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 C4 C10 CONECT O4 2 C12 HO4 CONECT O7 1 C9 CONECT C9 3 N2 O7 C11 CONECT O5 1 N2 CONECT C11 4 N1 C9 H11 H11A CONECT C8 4 N1 C6 H8 H8A CONECT O6 2 C6 HO6 CONECT C12 4 C6 O4 H12 H12A CONECT S1 4 N1 O1 O2 C3 CONECT C3 3 C5 S1 C1 CONECT C7 3 C4 C5 H7 CONECT C10 4 O3 H10 H10A H10B CONECT C1 3 C2 C3 H1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H1 1 C1 END HET HS1 38 HETSYN HS1 (S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-ox HETSYN 2 HS1 oethyl)benzenesulfonamide HETNAM HS1 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl HETNAM 2 HS1 -amino]-N-oxo-ethanamide FORMUL HS1 C12 H16 N2 O7 S1 RESIDUE HS2 47 CONECT O35 2 C27 HO35 CONECT C27 3 O35 O34 C19 CONECT O34 1 C27 CONECT C19 3 C27 C24 O13 CONECT C24 3 C19 C17 H24 CONECT C17 4 C24 O25 C12 H17 CONECT O25 2 C17 HO25 CONECT C12 4 C17 O18 C13 H12 CONECT O18 2 C12 HO18 CONECT C13 4 C12 O13 O3 H13 CONECT O13 2 C19 C13 CONECT O3 2 C13 C1 CONECT C1 4 O3 C4 C2 H1 CONECT C4 4 C1 O9 C3 H4 CONECT O9 2 C4 HO9 CONECT C3 4 C4 N14 C10 H3 CONECT N14 3 C3 C7 HN14 CONECT C7 3 N14 C8 O7 CONECT C8 4 C7 H8 H8A H8B CONECT O7 1 C7 CONECT C10 4 C3 O15 O5 H10 CONECT O15 2 C10 HO15 CONECT O5 2 C10 C2 CONECT C2 4 C1 O5 C6 H2 CONECT C6 4 C2 O11 H6 H6A CONECT O11 2 C6 HO11 CONECT HO35 1 O35 CONECT H24 1 C24 CONECT H17 1 C17 CONECT HO25 1 O25 CONECT H12 1 C12 CONECT HO18 1 O18 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT H3 1 C3 CONECT HN14 1 N14 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT HO15 1 O15 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO11 1 O11 END HET HS2 47 HETNAM HS2 2-(acetylamino)-2-deoxy-4-O-(4-deoxy-alpha-L-threo-hex- HETNAM 2 HS2 4-enopyranuronosyl)-alpha-D-glucopyranose FORMUL HS2 C14 H21 N1 O11 RESIDUE HS3 31 CONECT O3 1 C8 CONECT C8 3 O3 N1 C9 CONECT N1 2 C8 O6 CONECT O6 1 N1 CONECT C9 4 C8 C7 N2 H9 CONECT C7 4 C9 O4 H7 H7A CONECT O4 2 C7 HO4 CONECT N2 3 C9 S1 HN2 CONECT S1 4 N2 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C6 C1 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C2 O5 CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT O5 2 C4 C10 CONECT C10 4 O5 H10 H10A H10B CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO4 1 O4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET HS3 31 HETSYN HS3 (R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxyb HETSYN 2 HS3 enzenesulfonamide HETNAM HS3 (2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo HETNAM 2 HS3 -propanamide FORMUL HS3 C10 H12 N2 O6 S1 RESIDUE HS4 33 CONECT O4 1 S1 CONECT S1 4 O4 O3 N1 C13 CONECT O3 1 S1 CONECT N1 3 S1 C12 HN1 CONECT C12 4 N1 C14 H12 H12A CONECT C14 3 C12 O1 N2 CONECT O1 1 C14 CONECT N2 2 C14 O2 CONECT O2 1 N2 CONECT C13 3 S1 C10 C11 CONECT C10 3 C13 C5 H10 CONECT C5 3 C10 C2 H5 CONECT C11 3 C13 C8 H11 CONECT C8 3 C11 C2 H8 CONECT C2 3 C5 C8 C1 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C7 H4 CONECT C7 3 C4 C9 H7 CONECT C9 3 C7 C6 H9 CONECT C6 3 C9 C3 H6 CONECT C3 3 C1 C6 H3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H3 1 C3 END HET HS4 33 HETSYN HS4 N-(2-nitroso-2-oxoethyl)biphenyl-4-sulfonamide HETNAM HS4 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide FORMUL HS4 C14 H12 N2 O4 S1 RESIDUE HS5 30 CONECT O5 1 S1 CONECT S1 4 O5 O4 N2 C3 CONECT O4 1 S1 CONECT N2 3 S1 C10 C8 CONECT C10 4 N2 C9 H10 H10A CONECT C9 3 C10 O3 N1 CONECT O3 1 C9 CONECT N1 2 C9 O2 CONECT O2 1 N1 CONECT C8 4 N2 C6 H8 H8A CONECT C6 4 C8 O1 H6 H6A CONECT O1 2 C6 HO1 CONECT C3 3 S1 C5 C1 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C4 H7 CONECT C4 3 C7 F1 C2 CONECT F1 1 C4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 END HET HS5 30 HETSYN HS5 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)ben HETSYN 2 HS5 zenesulfonamide HETNAM HS5 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-ox HETNAM 2 HS5 o-ethanamide FORMUL HS5 C10 H11 F1 N2 O5 S1 RESIDUE HS6 23 CONECT O4 1 S1 CONECT S1 4 O4 O3 N1 C3 CONECT O3 1 S1 CONECT N1 3 S1 C6 HN1 CONECT C6 4 N1 C8 H6 H6A CONECT C8 3 C6 O2 N2 CONECT O2 1 C8 CONECT N2 2 C8 O1 CONECT O1 1 N2 CONECT C3 3 S1 C1 C5 CONECT C1 3 C3 C2 H1 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C4 H7 CONECT C4 3 C7 F1 C2 CONECT F1 1 C4 CONECT C2 3 C1 C4 H2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 END HET HS6 23 HETSYN HS6 4-fluoro-N-(2-nitroso-2-oxoethyl)benzenesulfonamide HETNAM HS6 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide FORMUL HS6 C8 H7 F1 N2 O4 S1 RESIDUE HS7 23 CONECT O3 1 C7 CONECT C7 3 O3 N2 C8 CONECT N2 2 C7 O4 CONECT O4 1 N2 CONECT C8 4 C7 N1 H8 H8A CONECT N1 3 C8 S1 HN1 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C1 C6 CONECT C1 3 C3 C2 H1 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C2 H4 CONECT C2 3 C1 C4 H2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET HS7 23 HETSYN HS7 N-(2-nitroso-2-oxoethyl)benzenesulfonamide HETNAM HS7 N-oxo-2-(phenylsulfonylamino)ethanamide FORMUL HS7 C8 H8 N2 O4 S1 RESIDUE HS8 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 S CONECT CD2 3 CG NE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O3 1 S CONECT S 4 NE2 O3 O1 O2 CONECT O1 1 S CONECT O2 2 S HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HO2 1 O2 CONECT HXT 1 OXT CONECT HD1 1 ND1 CONECT HE1 1 CE1 END HET HS8 25 HETNAM HS8 3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine FORMUL HS8 C6 H10 N3 O5 S1 1+ RESIDUE HS9 24 CONECT N 3 CA CM H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HXT1 HXT2 CONECT CM 4 N HM1C HM2C HM3C CONECT HA 1 CA CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT H 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT1 1 NXT CONECT HXT2 1 NXT CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HS9 24 HETSYN HS9 N-METHYL-L-HISTIDINAMIDE HETNAM HS9 N-ALPHA-METHYL-L-HISTIDINAMIDE FORMUL HS9 C7 H12 N4 O1 RESIDUE HSA 26 CONECT CB 4 CG CA HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 4 OP4 CA H41 H42 CONECT OP4 2 C P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H41 1 C CONECT H42 1 C xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET HSA 26 HETNAM HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROP HETNAM 2 HSA YL]ESTER FORMUL HSA C6 H12 N3 O4 P1 RESIDUE HSC 110 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2AA CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8AA CONECT O8A 1 P3B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H1B 1 C1B CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8AA 1 C8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET HSC 110 HETNAM HSC (S)-3-HYDROXYDECANOYL-COA FORMUL HSC C31 H50 N7 O18 P3 S1 4- RESIDUE HSD 25 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C2 C7 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 O1 H5 H6 CONECT O1 2 C4 H7 CONECT C5 4 C3 O2 C6 H8 CONECT O2 2 C5 H9 CONECT C6 4 C5 O3 C7 H10 CONECT O3 2 C6 H11 CONECT C7 4 C1 C6 O4 H12 CONECT O4 2 C7 H13 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 O1 CONECT H8 1 C5 CONECT H9 1 O2 CONECT H10 1 C6 CONECT H11 1 O3 CONECT H12 1 C7 CONECT H13 1 O4 END HET HSD 25 HETNAM HSD (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1 HETNAM 2 HSD ,2,3-triol FORMUL HSD C7 H13 N1 O4 RESIDUE HSE 17 CONECT NA 3 C1 HN1 HN2 CONECT C1 4 NA C2 C3 H1 CONECT C2 3 C1 O1 O2 CONECT C3 4 C1 C4 H31 H32 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT HN1 1 NA CONECT HN2 1 NA CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 END HET HSE 17 HETNAM HSE L-HOMOSERINE FORMUL HSE C4 H9 N1 O3 RESIDUE HSF 53 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 C1 O1S O2S F CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT F 1 S1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET HSF 53 HETNAM HSF 1-HEXADECYLSULFONYL FLUORIDE FORMUL HSF C16 H33 F1 O2 S1 RESIDUE HSG 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 O1 H16 H17 CONECT O1 2 C8 C9 CONECT C9 4 O1 O2 C14 H18 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H19 CONECT C11 4 C10 O3 H20 H21 CONECT O3 2 C11 H22 CONECT C12 4 C10 O4 C13 H23 CONECT O4 2 C12 H24 CONECT C13 4 C12 O5 C14 H25 CONECT O5 2 C13 H26 CONECT C14 4 C9 C13 O6 H27 CONECT O6 2 C14 H28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O3 CONECT H23 1 C12 CONECT H24 1 O4 CONECT H25 1 C13 CONECT H26 1 O5 CONECT H27 1 C14 CONECT H28 1 O6 END HET HSG 48 HETNAM HSG octyl alpha-L-altropyranoside FORMUL HSG C14 H28 O6 RESIDUE HSH 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 O1 H16 H17 CONECT O1 2 C8 C9 CONECT C9 4 O1 O2 C14 H18 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H19 CONECT C11 4 C10 O3 H20 H21 CONECT O3 2 C11 H22 CONECT C12 4 C10 O4 C13 H23 CONECT O4 2 C12 H24 CONECT C13 4 C12 O5 C14 H25 CONECT O5 2 C13 H26 CONECT C14 4 C9 C13 O6 H27 CONECT O6 2 C14 H28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O3 CONECT H23 1 C12 CONECT H24 1 O4 CONECT H25 1 C13 CONECT H26 1 O5 CONECT H27 1 C14 CONECT H28 1 O6 END HET HSH 48 HETNAM HSH octyl beta-D-galactopyranoside FORMUL HSH C14 H28 O6 RESIDUE HSI 53 CONECT C60 4 C56 H601 H602 H603 CONECT C56 4 C60 C52 H561 H562 CONECT C52 4 C56 C48 H521 H522 CONECT C48 4 C52 C44 H481 H482 CONECT C44 4 C48 C40 H441 H442 CONECT C40 4 C44 C9 H401 H402 CONECT C9 4 C40 C5 C11 H9 CONECT C5 4 C9 C3 H51 H52 CONECT C3 3 C5 O1 O4 CONECT O1 2 C3 HO1 CONECT O4 1 C3 CONECT C11 3 C9 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C21 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C25 C19 CONECT C25 2 C18 C26 CONECT C26 2 C25 C27 CONECT C27 3 C26 C28 C35 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 CL1 C33 CONECT CL1 1 C32 CONECT C33 3 C32 C35 H33 CONECT C35 3 C27 C33 H35 CONECT C19 3 C18 C21 H19 CONECT C21 3 C13 C19 H21 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H9 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H19 1 C19 CONECT H21 1 C21 END HET HSI 53 HETSYN HSI (4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXO HETSYN 2 HSI BUTANOIC ACID HETNAM HSI (3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACI HETNAM 2 HSI D FORMUL HSI C24 H25 Cl1 O3 RESIDUE HSL 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OD HG2 HG3 CONECT OD 2 C CG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG END HET HSL 14 HETNAM HSL HOMOSERINE LACTONE FORMUL HSL C4 H7 N1 O2 RESIDUE HSM 17 CONECT N 3 CA H1 H2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H1 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HSM 17 HETNAM HSM HISTAMINE FORMUL HSM C5 H9 N3 RESIDUE HSO 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 3 CA O H CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H 1 C END HET HSO 20 HETNAM HSO HISTIDINOL FORMUL HSO C6 H10 N3 O1 1+ RESIDUE HSP 32 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 S1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 O4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C3 HO4 CONECT S1 3 O3 C2 C7 CONECT C7 4 S1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 P1 H101 H102 CONECT P1 4 O1 O2 C10 O5 CONECT O5 1 P1 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET HSP 32 HETNAM HSP 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID FORMUL HSP C10 H15 O5 P1 S1 RESIDUE HSQ 30 CONECT C1 4 C2 O5 O61 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8 H8A H8B CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O61 2 C1 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H15 1 O61 END HET HSQ 30 HETNAM HSQ 2-(acetylamino)-2-deoxy-alpha-L-idopyranose FORMUL HSQ C8 H15 N1 O6 RESIDUE HSR 30 CONECT C1 4 C2 O5 H11 O61 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H16 H26 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H18 H28 H38 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H11 1 C1 CONECT O61 2 C1 H15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H15 1 O61 END HET HSR 30 HETNAM HSR 2-(acetylamino)-2-deoxy-beta-D-glucopyranose FORMUL HSR C8 H15 N1 O6 RESIDUE HSS 54 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N11 3 CE1 CG HN11 CONECT CE1 3 N11 N12 HE1 CONECT N12 2 CE1 CD2 CONECT CD2 3 N12 CG HD2 CONECT CG 3 N11 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N1S CONECT O 1 C CONECT N1S 3 C S HN1S CONECT S 4 N1S O2S O3S O5' CONECT O2S 1 S CONECT O3S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN1S 1 N1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET HSS 54 HETSYN HSS 5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE HETNAM HSS 5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE FORMUL HSS C16 H21 N9 O7 S1 RESIDUE HST 45 CONECT N1 3 N2 CB1 HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 CB2 CONECT CB1 3 N1 CB2 S CONECT CB2 3 N3 CB1 CB3 CONECT CB3 3 CB2 O1 O2 CONECT O1 1 CB3 CONECT O2 2 CB3 HO2 CONECT S 2 CB1 C6 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 S C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET HST 45 HETNAM HST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE FORMUL HST C14 H25 N3 O2 S1 RESIDUE HSU 20 CONECT O5' 2 C5' H8 CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O5 H1' CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT O5 2 C1' H10 CONECT H8 1 O5' CONECT H1' 1 C1' CONECT H10 1 O5 END HET HSU 20 HETNAM HSU beta-D-ribofuranose FORMUL HSU C5 H10 O5 RESIDUE HSW 10 CONECT O3 2 N2 HO3 CONECT N2 3 O3 S1 HN2 CONECT S1 4 N2 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET HSW 10 HETNAM HSW N-hydroxysulfamide FORMUL HSW H4 N2 O3 S1 RESIDUE HSX 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO2X CONECT O3X 2 P' HO3X CONECT O1 2 C1' HO1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO2X 1 O2X xxCONECT HO3X 1 O3X CONECT HO1 1 O1 END HET HSX 25 HETNAM HSX 5-O-phosphono-alpha-D-ribofuranose FORMUL HSX C5 H11 O8 P1 RESIDUE HSY 20 CONECT C5 4 C4 O5 O51 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O5 H1 H1A CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O5 2 C5 C1 CONECT O51 2 C5 H10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H10 1 O51 END HET HSY 20 HETNAM HSY alpha-L-xylopyranose FORMUL HSY C5 H10 O5 RESIDUE HSZ 20 CONECT C1 4 C2 O5 H1 H1A CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 O5 O51 H5 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT O4 2 C4 H9 CONECT O51 2 C5 H10 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H9 1 O4 CONECT H10 1 O51 END HET HSZ 20 HETNAM HSZ beta-D-xylopyranose FORMUL HSZ C5 H10 O5 RESIDUE HT 56 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C4 3 C3 C5 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 N4 C17 CONECT N4 2 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N5 CONECT C20 3 C15 C19 H20 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H253 H252 H251 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 END HET HT 56 HETSYN HT HOECHST 33258 HETNAM HT 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI HETNAM 2 HT -BENZIMIDAZOLE FORMUL HT C25 H24 N6 O1 RESIDUE HT1 62 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 N4 C17 CONECT N4 2 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N5 CONECT C20 3 C15 C19 H20 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H251 H252 H253 CONECT C26 4 O1 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HT1 62 HETSYN HT1 HOECHST 33342 HETNAM HT1 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI- HETNAM 2 HT1 BENZIMIDAZOLE FORMUL HT1 C27 H28 N6 O1 RESIDUE HT2 48 CONECT N1 3 C1 HN11 HN12 CONECT N2 2 C1 HN2 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 N4 C9 CONECT N4 2 C5 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N5 CONECT C12 3 C11 C13 N6 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N5 3 C11 C15 HN5 CONECT C15 3 N5 N6 C16 CONECT N6 2 C12 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 N7 N8 CONECT N7 3 C22 HN71 HN72 CONECT N8 2 C22 HN8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN8 1 N8 END HET HT2 48 HETSYN HT2 BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 HETNAM HT2 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZI HETNAM 2 HT2 MIDAZOLE FORMUL HT2 C22 H18 N8 RESIDUE HT3 26 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET HT3 26 HETNAM HT3 (2R,3S)-heptane-1,2,3-triol FORMUL HT3 C7 H16 O3 RESIDUE HT5 44 CONECT O1 1 C10 CONECT C10 3 O1 N2 C9 CONECT N2 3 C10 C11 HA CONECT SD 2 C12 C14 CONECT C11 4 N2 C12 C13 H11 CONECT C12 3 SD C11 O2 CONECT O2 2 C12 H2 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 SD C13 H141 H142 CONECT C9 4 C10 C2 H9C1 H9C2 CONECT C2 4 C9 C1 H2C1 H2C2 CONECT C1 4 C2 C50 H1C1 H1C2 CONECT C50 4 C1 C3 H501 H502 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C6 4 C8 C5 H6C1 H6C2 CONECT C3 4 C50 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT H2 1 O2 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HA 1 N2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET HT5 44 HETNAM HT5 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophe HETNAM 2 HT5 nium FORMUL HT5 C14 H26 N1 O2 S1 1+ RESIDUE HT7 30 CONECT N 3 CB HN1 HA2 CONECT CB 4 N CG CA HA CONECT CG 4 CB CD HA1 HB2 CONECT CD 3 CG CE2 CE1 CONECT CE2 3 CD CZ3 CZ2 CONECT CZ3 3 CE2 CH3 HZ3 CONECT CH3 3 CZ3 CT2 HH3 CONECT CT2 3 CH3 CH2 HT2 CONECT CH2 3 CT2 CZ2 HH2 CONECT CZ2 3 CE2 CH2 NZ1 CONECT NZ1 3 CZ2 CE1 HZ1 CONECT CE1 3 CD NZ1 HE1 CONECT CA 4 CB C HB1 HC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HA2 1 N CONECT HA 1 CB CONECT HA1 1 CG CONECT HB2 1 CG CONECT HB1 1 CA CONECT HC2 1 CA CONECT HE1 1 CE1 CONECT HZ3 1 CZ3 CONECT HH3 1 CH3 CONECT HT2 1 CT2 CONECT HH2 1 CH2 CONECT HZ1 1 NZ1 CONECT HXT 1 OXT END HET HT7 30 HETSYN HT7 BETA-HOMOTRYPTOPHAN HETNAM HT7 (3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID FORMUL HT7 C12 H14 N2 O2 RESIDUE HTA 56 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 N2 O3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C10 C11 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 O5 CONECT C18 4 N3 H181 H182 H183 CONECT C19 4 O5 H191 H192 H193 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C4 C9 HN2 CONECT N3 3 C10 C18 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C4 CONECT O4 1 C10 CONECT O5 2 C17 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET HTA 56 HETNAM HTA N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANO HETNAM 2 HTA YL]-O-TYROSINE-N-METHYLAMIDE FORMUL HTA C19 H29 N3 O5 RESIDUE HTC 31 CONECT N1 3 S13 C2 HN1 CONECT S13 4 N1 O17 O16 C15 CONECT O17 1 S13 CONECT O16 1 S13 CONECT C15 3 S13 C19 C18 CONECT C19 3 C15 C22 H19 CONECT C22 3 C19 S20 H22 CONECT S20 2 C22 C18 CONECT C18 3 C15 S20 C21 CONECT C21 3 C18 O24 O23 CONECT O24 2 C21 H24 CONECT O23 1 C21 CONECT C2 3 N1 C4 C3 CONECT C4 3 C2 C6 O1 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C5 C CONECT C5 3 C7 C3 H5 CONECT C3 3 C2 C5 H3 CONECT O1 2 C4 HO1 CONECT C 3 C7 O O25 CONECT O 2 C HO CONECT O25 1 C CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 O24 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO 1 O END HET HTC 31 HETNAM HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CA HETNAM 2 HTC RBOXYLIC ACID FORMUL HTC C12 H9 N1 O7 S2 RESIDUE HTD 44 CONECT S1 2 C2 C5 CONECT C2 4 S1 N3 N4' H2 CONECT N3 3 C2 C4 C7, CONECT C4 3 N3 C5 CM4 CONECT C5 3 S1 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT N1, 2 C2, C6, CONECT O1A 1 PA CONECT O1B 1 PB CONECT C2, 3 N1, N3, CM2 CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT N3, 2 C2, C4, CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT N4' 3 C2 C4, HN4' CONECT C4, 3 N3, N4' C5, CONECT C5, 3 C4, C6, C7, CONECT C6, 3 N1, C5, H6, CONECT C7, 4 N3 C5, H7, H7,A CONECT CM2 4 C2, HM2 HM2A HM2B CONECT CM4 4 C4 HM4 HM4A HM4B CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO3B 1 O3B CONECT HN4' 1 N4' CONECT H6, 1 C6, CONECT H7, 1 C7, CONECT H7,A 1 C7, CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 END HET HTD 44 HETNAM HTD 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][ HETNAM 2 HTD 1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen dip HETNAM 3 HTD hosphate FORMUL HTD C12 H18 N4 O7 P2 S1 RESIDUE HTF 37 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 C6 H72 H73 CONECT C6 4 C7 C5 H62 H63 CONECT C5 4 C6 C4 H52 H53 CONECT C4 4 C5 C3 H42 H43 CONECT C3 4 C4 C2 H32 H33 CONECT C2 4 C3 C1 H22 H23 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT OD 2 C CG CONECT CG 4 OD CB HG2 HG3 CONECT CB 4 CA CG HB2 HB3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET HTF 37 HETSYN HTF N-OCTANOYL-L-HOMOSERINE LACTONE HETNAM HTF N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE FORMUL HTF C12 H21 N1 O3 RESIDUE HTG 45 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET HTG 45 HETNAM HTG HEPTYL 1-THIOHEXOPYRANOSIDE FORMUL HTG C13 H26 O5 S1 RESIDUE HTH 26 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET HTH 26 HETSYN HTH heptane-1,2,3-triol HETNAM HTH (2S,3R)-heptane-1,2,3-triol FORMUL HTH C7 H16 O3 RESIDUE HTI 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB CAH CONECT CAH 4 S OAI CAJ HAH CONECT OAI 2 CAH HAI CONECT CAJ 4 CAH CAK HAJ1 HAJ2 CONECT CAK 4 CAJ NAL CAM HAK CONECT NAL 3 CAK HAL1 HAL2 CONECT CAM 3 CAK OAN OAO CONECT OAN 2 CAM HAN CONECT OAO 1 CAM CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HAH 1 CAH CONECT HAI 1 OAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAL1 1 NAL CONECT HAL2 1 NAL CONECT HAN 1 OAN CONECT HXT 1 OXT END HET HTI 29 HETNAM HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERIN HETNAM 2 HTI E FORMUL HTI C7 H14 N2 O5 S1 RESIDUE HTJ 39 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 N12 CONECT C9 3 N8 C10 N13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 N12 H11 CONECT N12 2 N8 C11 CONECT N13 2 C9 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 C18 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET HTJ 39 HETNAM HTJ 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyrid HETNAM 2 HTJ ine-4-carboxylic acid FORMUL HTJ C19 H14 N4 O2 RESIDUE HTK 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H6 H7 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H10 H11 CONECT C13 4 C12 O13 C14 H12 CONECT O13 2 C13 H13 CONECT C14 4 C13 H14 H15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 END HET HTK 34 HETNAM HTK (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione FORMUL HTK C14 H16 O4 RESIDUE HTL 50 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 C1' CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H22O CONECT O23 2 P2 H23O CONECT C1' 3 C2 O2' C3' CONECT O2' 1 C1' CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT H22O 1 O22 xxCONECT H23O 1 O23 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' xxCONECT HO1 1 O13 END HET HTL 50 HETSYN HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-M HETSYN 2 HTL ETHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1- HETSYN 3 HTL YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE HETNAM HTL 2-ACETYL-THIAMINE DIPHOSPHATE FORMUL HTL C14 H21 N4 O8 P2 S1 1+ RESIDUE HTM 36 CONECT O1A 2 C1 H1A CONECT C1 3 O1A C2 O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 O7 H6 CONECT C7 4 C8 O7 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C6 C7 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HO4 1 O4 CONECT HO9 1 O9 END HET HTM 36 HETSYN HTM 3-HYDROXYPROPYL ETHER MIMETIC HETNAM HTM 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY- HETNAM 2 HTM 4H-PYRAN-2-CARBOXYLIC ACID FORMUL HTM C11 H17 N1 O7 RESIDUE HTN 21 CONECT O 1 C CONECT C 3 O CA OXT CONECT CE 4 ND2 HE1 HE2 HE3 CONECT N 3 CA H H2 CONECT CA 4 C N CB HA CONECT CB 4 CA OG CG HB3 CONECT OG 2 CB HOG CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CE CG HD22 CONECT OXT 2 C HXT CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HOG 1 OG CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET HTN 21 HETNAM HTN (3R)-3-hydroxy-N-methyl-D-asparagine FORMUL HTN C5 H10 N2 O4 RESIDUE HTO 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET HTO 26 HETNAM HTO HEPTANE-1,2,3-TRIOL FORMUL HTO C7 H16 O3 RESIDUE HTP 26 CONECT C1 3 C2 C7 N1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 N18 H7 CONECT N17 3 N18 N1 HN7 CONECT N18 2 C7 N17 CONECT N1 3 C1 C5 N17 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN7 1 N17 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET HTP 26 HETNAM HTP 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H- HETNAM 2 HTP [1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM FORMUL HTP C7 H12 N3 O4 1+ RESIDUE HTQ 41 CONECT C1 4 C2 C7 N8 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O10 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT O10 2 C3 C11 CONECT C11 3 O10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 O20 H131 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H151 CONECT C16 3 C14 C18 H161 CONECT C17 3 C15 C19 H171 CONECT C18 3 C16 C19 H181 CONECT C19 3 C17 C18 H191 CONECT O20 2 C13 H201 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 O20 END HET HTQ 41 HETSYN HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1 HETSYN 2 HTQ ]OCT-3-YL ESTER HETNAM HTQ HOMOTROPINE FORMUL HTQ C16 H21 N1 O3 RESIDUE HTR 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OH CG HB CONECT OH 2 CB HH CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 OH CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET HTR 28 HETNAM HTR BETA-HYDROXYTRYPTOPHANE FORMUL HTR C11 H12 N2 O3 RESIDUE HTS 14 CONECT C6 3 C1 C5 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O1 2 C1 HO1 CONECT S1 2 C2 HS1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HS1 1 S1 END HET HTS 14 HETSYN HTS 2-HYDROXYTHIOPHENOL HETNAM HTS 2-MERCAPTOPHENOL FORMUL HTS C6 H6 O1 S1 RESIDUE HTX 22 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C5 H3 H3A CONECT C5 4 C3 C11 H5 H5A CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET HTX 22 HETSYN HTX 2-heptanone HETNAM HTX heptan-2-one FORMUL HTX C7 H14 O1 RESIDUE HTY 25 CONECT C 3 O CA OXT CONECT N 3 CA H2 H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET HTY 25 HETNAM HTY (betaR)-beta-hydroxy-D-tyrosine FORMUL HTY C9 H11 N1 O4 RESIDUE HU1 85 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 C22 H191 H192 CONECT C20 4 N18 C21 C26 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C19 C21 C23 H22 CONECT C23 4 C21 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C20 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 C30 C36 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C32 C33 H341 H342 CONECT O35 1 C36 CONECT C36 3 C29 O35 C39 CONECT O37 1 C39 CONECT N38 3 C39 H381 H382 CONECT C39 3 C36 O37 N38 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H381 1 N38 CONECT H382 1 N38 END HET HU1 85 HETSYN HU1 Ketoamide Inhibitor SCH491762, bound form HETNAM HU1 TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYC HETNAM 2 HU1 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIME HETNAM 3 HU1 THYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETH HETNAM 4 HU1 YL}CARBAMATE FORMUL HU1 C29 H46 N4 O6 RESIDUE HU2 97 CONECT C1 3 C2 O13 N14 CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H41A CONECT C5 3 C4 C6 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C2 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT O13 1 C1 CONECT N14 3 C1 C15 HN14 CONECT C15 4 N14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 C28 CONECT C28 3 C23 O27 C34 CONECT O29 1 C34 CONECT N30 3 C31 C34 HN30 CONECT C31 4 N30 C32 H311 H312 CONECT C32 3 C31 O33 N35 CONECT O33 1 C32 CONECT C34 3 C28 O29 N30 CONECT N35 3 C32 C36 HN35 CONECT C36 4 N35 C37 C43 H36 CONECT C37 3 C36 C38 C39 CONECT C38 3 C37 C40 H38 CONECT C39 3 C37 C41 H39 CONECT C40 3 C38 C42 H40 CONECT C41 3 C39 C42 H41 CONECT C42 3 C40 C41 H42 CONECT C43 3 C36 O44 O45 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO44 1 O44 END HET HU2 97 HETSYN HU2 Ketoamide Inhibitor CVS4819, bound form HETNAM HU2 (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4 HETNAM 2 HU2 -ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHE HETNAM 3 HU2 NYL)ACETIC ACID FORMUL HU2 C34 H52 N4 O7 RESIDUE HU4 86 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 C22 H191 H192 CONECT C20 4 N18 C21 C27 H20 CONECT C21 4 C20 C22 C24 H21 CONECT C22 4 C19 C21 O23 H22 CONECT O23 2 C22 C24 CONECT C24 4 C21 O23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 3 C20 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C33 C34 H351 H352 CONECT O36 1 C37 CONECT C37 3 C30 O36 C40 CONECT O38 1 C40 CONECT N39 3 C40 H391 H392 CONECT C40 3 C37 O38 N39 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H391 1 N39 CONECT H392 1 N39 END HET HU4 86 HETSYN HU4 Ketoamide Inhibitor SCH571696, bound form HETNAM HU4 TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYC HETNAM 2 HU4 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIME HETNAM 3 HU4 THYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2 HETNAM 4 HU4 -OXOETHYL}CARBAMATE FORMUL HU4 C29 H46 N4 O7 RESIDUE HU5 82 CONECT C1 3 O2 N3 N8 CONECT O2 1 C1 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C34 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C32 H301 H302 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C30 C31 H321 H322 CONECT O33 1 C34 CONECT C34 3 C27 O33 C37 CONECT O35 1 C37 CONECT N36 3 C37 H361 H362 CONECT C37 3 C34 O35 N36 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 N36 CONECT H362 1 N36 END HET HU5 82 HETSYN HU5 Ketoamide Inhibitor SCH503034, bound form HETNAM HU5 (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIO HETNAM 2 HU5 XOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}- HETNAM 3 HU5 3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]H HETNAM 4 HU5 EXANE-2-CARBOXAMIDE FORMUL HU5 C27 H45 N5 O5 RESIDUE HUB 39 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 C11 H7 CONECT C8 3 C7 C14 H8 CONECT C9 4 C10 C90 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 C90 HA CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT C90 4 C9 N2 H901 H902 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HA 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H901 1 C90 CONECT H902 1 C90 END HET HUB 39 HETNAM HUB HUPERZINE B FORMUL HUB C16 H20 N2 O1 RESIDUE HUD 80 CONECT O2 1 C1 CONECT C1 3 O2 O3 N8 CONECT O3 2 C1 C4 CONECT C4 4 O3 C6 C5 C7 CONECT C6 4 C4 H4 H5 H6 CONECT C5 4 C4 H1 H2 H3 CONECT C7 4 C4 H7 H8 H9 CONECT N8 3 C1 C9 H10 CONECT C9 4 N8 C10 C14 H11 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 H15 H16 H17 CONECT C13 4 C10 H18 H19 H20 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H21 H22 CONECT C18 4 N16 C19 C24 H23 CONECT C19 4 C18 C20 C21 H24 CONECT C20 4 C17 C19 C21 H25 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H26 H27 H28 CONECT C23 4 C21 H29 H30 H31 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H32 CONECT C27 4 N26 C28 C33 H33 CONECT C28 4 C27 C29 H34 H35 CONECT C29 4 C28 C30 C31 H36 CONECT C30 4 C29 C31 H37 H38 CONECT C31 4 C29 C30 H39 H40 CONECT O32 2 C33 H41 CONECT C33 4 C27 O32 C36 H42 CONECT O34 1 C36 CONECT N35 3 C36 H43 H44 CONECT C36 3 C33 O34 N35 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 N26 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 O32 CONECT H42 1 C33 CONECT H43 1 N35 CONECT H44 1 N35 END HET HUD 80 HETSYN HUD ketoamide inhibitor SCH476776, bound form HETNAM HUD tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cy HETNAM 2 HUD clopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dime HETNAM 3 HUD thyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobut HETNAM 4 HUD an-2-yl}carbamate FORMUL HUD C26 H44 N4 O6 RESIDUE HUP 36 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 C5 HN1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C11 H7 CONECT C8 3 C7 C14 H8 CONECT C9 4 C10 H91 H92 H93 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 HN21 HN22 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HUP 36 HETNAM HUP Huperzine A FORMUL HUP C15 H18 N2 O1 RESIDUE HUW 41 CONECT O1 2 C10 H1 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C17 CONECT N1 2 C3 C4 CONECT C3 3 N1 C2 C15 CONECT C4 3 N1 C5 C13 CONECT N2 3 C14 H21N H22N CONECT C14 3 N2 C15 C13 CONECT C2 3 C1 C3 H2 CONECT C17 3 C1 C16 H17 CONECT C15 3 C3 C14 C16 CONECT C5 4 C4 C6 H51C H52C CONECT C13 3 C4 C14 C11 CONECT C6 4 C5 C7 C12 H6 CONECT C7 3 C6 C8 H7 CONECT C12 4 C6 C11 H121 H122 CONECT C8 3 C7 C9 C18 CONECT C9 4 C8 C11 H91C H92C CONECT C18 4 C8 C10 H181 H182 CONECT C11 4 C13 C12 C9 H11 CONECT C10 4 O1 C18 H101 H102 CONECT C16 3 C17 C15 H16 CONECT H1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H7 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H6 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H11 1 C11 END HET HUW 41 HETNAM HUW HUPRINE W FORMUL HUW C18 H19 Cl1 N2 O1 RESIDUE HUX 40 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C17 CONECT N1 2 C3 C4 CONECT C3 3 N1 C2 C15 CONECT C4 3 N1 C5 C13 CONECT N2 3 C14 HN21 HN22 CONECT C14 3 N2 C15 C13 CONECT C2 3 C1 C3 HC2 CONECT C17 3 C1 C16 H17 CONECT C15 3 C3 C14 C16 CONECT C5 4 C4 C6 HC51 HC52 CONECT C13 3 C4 C14 C11 CONECT C6 4 C5 C7 C12 HC6 CONECT C7 3 C6 C8 HC7 CONECT C12 4 C6 C11 H121 H122 CONECT C8 3 C7 C9 C18 CONECT C9 4 C8 C11 HC91 HC92 CONECT C18 4 C8 C10 H181 H182 CONECT C11 4 C13 C12 C9 H11 CONECT C10 4 C18 H101 H102 H103 CONECT C16 3 C17 C15 H16 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC2 1 C2 CONECT H17 1 C17 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 END HET HUX 40 HETNAM HUX 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCY HETNAM 2 HUX CLOOCTA[B]QUINOLIN-12-AMINE FORMUL HUX C18 H19 Cl1 N2 RESIDUE HV1 91 CONECT C4 4 C14 C25 H4C1 H4C2 CONECT C14 4 C4 C1 H141 H142 CONECT N1 3 N2 C25 C27 CONECT N2 3 N1 C42 H2 CONECT N3 3 C38 C41 H3 CONECT O50 1 C25 CONECT C25 3 C4 N1 O50 CONECT C42 3 N2 C41 O44 CONECT C36 4 O37 H361 H362 H363 CONECT O37 2 C36 C38 CONECT C38 3 N3 O37 O39 CONECT O39 1 C38 CONECT C41 4 N3 C42 C35 H41 CONECT C35 4 C41 C47 C46 C45 CONECT C47 4 C35 H471 H472 H473 CONECT C46 4 C35 H461 H462 H463 CONECT C45 4 C35 H451 H452 H453 CONECT O44 1 C42 CONECT C27 4 N1 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 BR C32 CONECT BR 1 C31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C1 4 C14 O22 C15 C2 CONECT O22 2 C1 H22 CONECT C15 4 C1 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H2 1 N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H3 1 N3 CONECT H41 1 C41 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H22 1 O22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 O14 END HET HV1 91 HETNAM HV1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R) HETNAM 2 HV1 -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTAN HETNAM 3 HV1 OYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLP HETNAM 4 HV1 ROPYL]CARBAMATE FORMUL HV1 C36 H43 Br1 N4 O7 RESIDUE HV5 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET HV5 22 HETNAM HV5 TERT-BUTYLALANINE FORMUL HV5 C6 H13 N1 O2 RESIDUE HV7 22 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OH CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OE CONECT OE 2 CZ CM CONECT CM 4 OE HM1 HM2 HM3 CONECT OH 2 CD1 HOH CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOH 1 OH END HET HV7 22 HETNAM HV7 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE FORMUL HV7 C8 H11 N1 O2 RESIDUE HV8 49 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N CB1 CM HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CM 4 CA1 OH CA2 HM CONECT OH 2 CM HOH CONECT N2 3 CA2 CB2 HN2 CONECT CA2 4 CM N2 C HA2 CONECT CB2 4 N2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD4 CD3 CONECT CD4 3 CG2 CE3 HD4 CONECT CE3 3 CD4 CZ2 HE3 CONECT CD3 3 CG2 CE4 HD3 CONECT CE4 3 CD3 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OE2 CONECT OE2 2 CZ2 CM2 CONECT CM2 4 OE2 HM21 HM22 HM23 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HM 1 CM CONECT HOH 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE4 1 CE4 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HXT 1 OXT END HET HV8 49 HETNAM HV8 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE FORMUL HV8 C19 H24 N2 O4 RESIDUE HVA 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 OG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG3 2 CB HOG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOG3 1 OG3 CONECT HXT 1 OXT END HET HVA 20 HETSYN HVA L-beta-hydroxyvaline HETNAM HVA 3-hydroxy-L-valine FORMUL HVA C5 H11 N1 O3 RESIDUE HW0 58 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C25 H4 CONECT C25 3 C24 C26 H5 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C14 CONECT C14 4 C26 C13 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C12 C10 H12 H13 CONECT C10 4 C11 O09 H14 H15 CONECT O09 2 C10 C4' CONECT C4' 4 O09 C5' C3' H16 CONECT C5' 4 C4' N1' H17 H18 CONECT N1' 3 C5' C2' H19 CONECT C2' 4 N1' C3' H21 H22 CONECT C3' 4 C4' C2' C08 H23 CONECT C08 4 C3' C06 H24 H25 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H26 H27 CONECT C03 3 C02 C04 H28 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H29 CONECT C07 4 C04 H30 H31 H32 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C4' CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 N1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H23 1 C3' CONECT H24 1 C08 CONECT H25 1 C08 CONECT H26 1 N02 CONECT H27 1 N02 CONECT H28 1 C03 CONECT H29 1 C05 CONECT H30 1 C07 CONECT H31 1 C07 CONECT H32 1 C07 END HET HW0 58 HETNAM HW0 6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrro HETNAM 2 HW0 lidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW0 C21 H31 N5 O1 RESIDUE HW1 61 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C2' C4' H10 CONECT C2' 4 C3' N1' H11 H12 CONECT N1' 3 C2' C5' H13 CONECT C5' 4 N1' C4' H15 H16 CONECT C4' 4 C3' C5' O09 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C26 H26 H27 CONECT C26 3 C14 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H28 H29 CONECT C23 3 C22 C24 H30 CONECT C24 3 C23 C25 C27 CONECT C25 3 C26 C24 H31 CONECT C27 4 C24 H32 H33 H34 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 N1' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 N22 CONECT H29 1 N22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C27 END HET HW1 61 HETNAM HW1 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl] HETNAM 2 HW1 pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine FORMUL HW1 C22 H33 N5 O1 RESIDUE HW4 57 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C21 H3 CONECT C22 3 C23 C21 H4 CONECT C21 3 C26 C22 C14 CONECT C14 4 C21 C13 H5 H6 CONECT C13 4 C14 C12 H7 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C11 O09 H13 H14 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H15 CONECT C2' 4 C3' N1' H16 H17 CONECT N1' 3 C2' C5' H18 CONECT C5' 4 N1' C4' H20 H21 CONECT C4' 4 C3' C5' C08 H22 CONECT C08 4 C4' C06 H23 H24 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H25 H26 CONECT C03 3 C02 C04 H27 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H28 CONECT C07 4 C04 H29 H30 H31 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C22 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C3' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 N1' CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C08 CONECT H24 1 C08 CONECT H25 1 N02 CONECT H26 1 N02 CONECT H27 1 C03 CONECT H28 1 C05 CONECT H29 1 C07 CONECT H30 1 C07 CONECT H31 1 C07 END HET HW4 57 HETNAM HW4 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin HETNAM 2 HW4 -3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW4 C22 H30 F1 N3 O1 RESIDUE HW5 55 CONECT F23 1 C23 CONECT C23 3 F23 C22 C24 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C26 C14 CONECT C26 3 C21 C25 H2 CONECT C25 3 C26 C24 H3 CONECT C24 3 C23 C25 H4 CONECT C14 3 C21 C13 H5 CONECT C13 3 C14 C12 H7 CONECT C12 4 C13 C11 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C11 O09 H13 H14 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C4' C2' H15 CONECT C4' 4 C3' C5' C08 H16 CONECT C5' 4 C4' N1' H17 H18 CONECT N1' 3 C5' C2' H19 CONECT C2' 4 C3' N1' H21 H22 CONECT C08 4 C4' C06 H23 H24 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H25 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H26 H27 H28 CONECT C03 3 C04 C02 H29 CONECT C02 3 C03 N01 N02 CONECT N01 2 C06 C02 CONECT N02 3 C02 H30 H31 CONECT H1 1 C22 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C24 CONECT H5 1 C14 CONECT H7 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C3' CONECT H16 1 C4' CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 N1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H23 1 C08 CONECT H24 1 C08 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C03 CONECT H30 1 N02 CONECT H31 1 N02 END HET HW5 55 HETNAM HW5 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]o HETNAM 2 HW5 xy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW5 C22 H28 F1 N3 O1 RESIDUE HW6 57 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 C26 C14 CONECT C26 3 C21 C25 H3 CONECT C25 3 C24 C26 CL2 CONECT CL2 1 C25 CONECT C14 4 C21 C13 H4 H5 CONECT C13 4 C14 C12 H6 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 O09 H12 H13 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C4' C2' H14 CONECT C4' 4 C3' C5' C08 H15 CONECT C5' 4 C4' N1' H16 H17 CONECT N1' 3 C5' C2' H18 CONECT C2' 4 C3' N1' H20 H21 CONECT C08 4 C4' C06 H22 H23 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H24 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H25 H26 H27 CONECT C03 3 C04 C02 H28 CONECT C02 3 C03 N01 N02 CONECT N01 2 C06 C02 CONECT N02 3 C02 H29 H30 CONECT H1 1 C24 CONECT H2 1 C22 CONECT H3 1 C26 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 N1' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 C05 CONECT H25 1 C07 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C03 CONECT H29 1 N02 CONECT H30 1 N02 END HET HW6 57 HETNAM HW6 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}p HETNAM 2 HW6 yrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW6 C22 H29 Cl1 F1 N3 O1 RESIDUE HW7 55 CONECT CL2 1 C25 CONECT C25 3 CL2 C24 C26 CONECT C24 3 C25 C23 H1 CONECT C23 3 C24 F23 C22 CONECT F23 1 C23 CONECT C22 3 C23 C21 H2 CONECT C26 3 C25 C21 H3 CONECT C21 3 C22 C26 O14 CONECT O14 2 C21 C13 CONECT C13 4 O14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 O09 H10 H11 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H12 CONECT C2' 4 C3' N1' H13 H14 CONECT C4' 4 C3' C5' C08 H15 CONECT C5' 4 C4' N1' H16 H17 CONECT N1' 3 C2' C5' H18 CONECT C08 4 C4' C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C05 3 C06 C04 H22 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H23 H24 H25 CONECT C03 3 C04 C02 H26 CONECT C02 3 N01 C03 N02 CONECT N02 3 C02 H27 H28 CONECT H1 1 C24 CONECT H2 1 C22 CONECT H3 1 C26 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C3' CONECT H13 1 C2' CONECT H14 1 C2' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 N1' CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 C05 CONECT H23 1 C07 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C03 CONECT H27 1 N02 CONECT H28 1 N02 END HET HW7 55 HETNAM HW7 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrro HETNAM 2 HW7 lidin-3-yl}methyl)-4-methylpyridin-2-amine FORMUL HW7 C21 H27 Cl1 F1 N3 O2 RESIDUE HW8 56 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT C06 3 C05 N01 C08 CONECT N01 2 C02 C06 CONECT C08 4 C06 C4' H8 H9 CONECT C4' 4 C08 C5' C3' H10 CONECT C5' 4 C4' N1' H11 H12 CONECT N1' 3 C5' C2' H13 CONECT C3' 4 C4' C2' O09 H15 CONECT C2' 4 N1' C3' H16 H17 CONECT O09 2 C3' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C26 H26 H27 CONECT C26 3 C14 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C26 C24 H31 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 N1' CONECT H15 1 C3' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 END HET HW8 56 HETNAM HW8 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyr HETNAM 2 HW8 rolidin-3-yl]methyl}pyridin-2-amine FORMUL HW8 C21 H30 N4 O1 RESIDUE HW9 59 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H4 CONECT C07 4 C04 H5 H6 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C4' H8 H9 CONECT C4' 4 C08 C3' C5' H10 CONECT C3' 4 C4' C2' O09 H11 CONECT C2' 4 C3' N1' H12 H13 CONECT N1' 3 C2' C5' H14 CONECT C5' 4 C4' N1' H16 H17 CONECT O09 2 C3' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C26 H26 H27 CONECT C26 3 C14 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 C27 CONECT C25 3 C26 C24 H30 CONECT C27 4 C24 H31 H32 H33 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C4' CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 N1' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 END HET HW9 59 HETNAM HW9 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl HETNAM 2 HW9 ]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine FORMUL HW9 C22 H32 N4 O1 RESIDUE HWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET HWD 23 HETSYN HWD WILLARDIINE HETNAM HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PRO HETNAM 2 HWD PIONIC ACID FORMUL HWD C7 H9 N3 O4 RESIDUE HWG 57 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C38 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C30 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O13 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 C34 CONECT C12 3 C7 C11 C39 CONECT O13 2 C9 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C10 C15 CONECT C26 4 C1 H261 H262 H263 CONECT C30 4 C5 H301 H302 H303 CONECT C34 4 C11 H341 H342 H343 CONECT C38 3 C3 N40 O42 CONECT C39 3 C12 N41 O43 CONECT N40 3 C38 N41 C45 CONECT N41 3 C39 N40 H41 CONECT O42 1 C38 CONECT O43 1 C39 CONECT C45 4 N40 C46 C50 C54 CONECT C46 4 C45 H461 H462 H463 CONECT C50 4 C45 H501 H502 H503 CONECT C54 4 C45 H541 H542 H543 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H41 1 N41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET HWG 57 HETSYN HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3 HETSYN 2 HWG -DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE, BYI68 HETSYN 3 HWG 30 HETNAM HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1 HETNAM 2 HWG ,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE FORMUL HWG C23 H28 N2 O4 RESIDUE HX0 101 CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAQ HAA HAB CONECT NAQ 4 CAA CAP CAZ CAR CONECT CAP 4 NAQ CAO HAP HAQ CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ HAI1 HAI2 HAI3 CONECT CAZ 4 NAQ CBA HAZ HBA CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF HBG1 HBG2 HBG3 CONECT CAR 4 NAQ CAS HAR HAO CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA 1 CAA CONECT HAP 1 CAP CONECT HAZ 1 CAZ CONECT HAR 1 CAR CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAB 1 CAA CONECT HAQ 1 CAP CONECT HBA 1 CAZ CONECT HAO 1 CAR CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET HX0 101 HETNAM HX0 N,N,N-trioctyloctan-1-aminium FORMUL HX0 C32 H68 N1 1+ RESIDUE HX2 22 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C2 HO1 CONECT C2 4 C1 O1 C3 H2 CONECT O2 2 C5 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 O2 C4 C6 H5 CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET HX2 22 HETNAM HX2 (2R,5R)-hexane-2,5-diol FORMUL HX2 C6 H14 O2 RESIDUE HXA 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET HXA 56 HETNAM HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID FORMUL HXA C22 H32 O2 RESIDUE HXB 49 CONECT C1 4 C4' H1 H1A H1B CONECT N1 3 C2 C6 C1' CONECT O1 2 P1 P2 CONECT P1 4 O1 O10 O11 O5' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT P2 4 O1 O3 O8 O9 CONECT N3 3 C2 C4 HN3 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT O5 1 P3 CONECT C6 3 N1 C5 H6 CONECT O6 2 P3 HO6 CONECT O7 2 P3 HO7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT C1' 4 N1 C2' O4' H1' CONECT O10 1 P1 CONECT O11 2 P1 HO11 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C1 C3' O4' C5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H6 1 C6 xxCONECT HO6 1 O6 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H1' 1 C1' xxCONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET HXB 49 HETNAM HXB 4'-methylthymidine 5'-(tetrahydrogen triphosphate) FORMUL HXB C11 H19 N2 O14 P3 RESIDUE HXC 101 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 2 P3 H32 CONECT O33 1 P3 CONECT CM1 3 S CM2 OM2 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM3 4 CM2 CM4 HM31 HM32 CONECT OM2 1 CM1 CONECT CM4 4 CM3 CM5 HM41 HM42 CONECT CM5 4 CM4 CM6 HM51 HM52 CONECT CM6 4 CM5 HM61 HM62 HM63 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H31 1 O31 xxCONECT H32 1 O32 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET HXC 101 HETNAM HXC HEXANOYL-COENZYME A FORMUL HXC C27 H46 N7 O17 P3 S1 RESIDUE HXD 39 CONECT C11 4 C10 C12 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C12 4 C11 H121 H122 H123 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O8 C2 H3 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 O CONECT O1 2 C1 HO1 CONECT O 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET HXD 39 HETSYN HXD 3-OH-DODECANOATE HETNAM HXD (3R)-3-HYDROXYDODECANOIC ACID FORMUL HXD C12 H24 O3 RESIDUE HXH 45 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 C10 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 N1 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET HXH 45 HETNAM HXH (1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene- HETNAM 2 HXH 1,2,3-triol FORMUL HXH C19 H21 N1 O4 RESIDUE HXL 46 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 N4 C9 CONECT N4 3 C5 C6 HN4 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 C15 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 N5 N6 CONECT N5 2 C21 HN5 CONECT N6 3 C21 HN61 HN62 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET HXL 46 HETSYN HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMID HETSYN 2 HXL AZOLE-5-CARBOXIMIDAMIDE HETNAM HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZO HETNAM 2 HXL LE-6-CARBOXIMIDAMIDE FORMUL HXL C21 H18 N6 O1 RESIDUE HXP 35 CONECT C1 3 C2 C9A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 O10 C9A CONECT O10 2 C4A C5A CONECT C5A 3 O10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C5A C8 C9 CONECT C9 4 C8A C9A C1' H9 CONECT C9A 3 C1 C4A C9 CONECT C1' 4 C9 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 3 C2' O1' O2' CONECT O1' 1 C3' CONECT O2' 2 C3' HO2' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HO2' 1 O2' END HET HXP 35 HETNAM HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID FORMUL HXP C16 H14 O5 RESIDUE HXS 42 CONECT C1 3 C2 C H1 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C C7 CONECT O16 2 C2 HO16 CONECT C 3 C1 C5 H CONECT C7 4 C5 C17 C8 H7 CONECT C17 4 C7 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C8 4 C7 C19 C9 H8 CONECT C19 4 C8 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 O15 C11 CONECT O15 2 C12 HO15 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO16 1 O16 CONECT H 1 C CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H11 1 C11 CONECT H10 1 C10 END HET HXS 42 HETNAM HXS 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol FORMUL HXS C18 H22 O2 RESIDUE HXX 16 CONECT C2 3 C3 C1 O2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL2 CONECT O1' 1 C1' CONECT C1' 3 O1' O2' C1 CONECT O2' 2 C1' HO2' CONECT C1 3 C2 C6 C1' CONECT O2 2 C2 HO2 CONECT CL1 1 C3 CONECT CL2 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2' 1 O2' CONECT HO2 1 O2 END HET HXX 16 HETSYN HXX 3,6 dichlorosalicylic acid HETNAM HXX 3,6-dichloro-2-hydroxybenzoic acid FORMUL HXX C7 H4 Cl2 O3 RESIDUE HXZ 52 CONECT C1 4 C3 C4' H1A H1B CONECT N1 3 C2 C6 C1' CONECT O1 2 P1 P2 CONECT P1 4 O1 O10 O11 O5' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT P2 4 O1 O3 O8 O9 CONECT C3 4 C1 H3B H3A H3C CONECT N3 3 C2 C4 HN3 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT O5 2 P3 HO5 CONECT C6 3 N1 C5 H6 CONECT O6 1 P3 CONECT O7 2 P3 HO7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT C1' 4 N1 C2' O4' H1' CONECT O10 1 P1 CONECT O11 2 P1 HO11 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C1 C3' O4' C5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H1A 1 C1 CONECT H3B 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 xxCONECT HO5 1 O5 CONECT H6 1 C6 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H1' 1 C1' xxCONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H1B 1 C1 CONECT H3C 1 C3 END HET HXZ 52 HETNAM HXZ 4'-ethylthymidine 5'-(tetrahydrogen triphosphate) FORMUL HXZ C12 H21 N2 O14 P3 RESIDUE HY0 73 CONECT C1 4 C2 C6 O8 H1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 N9 H4 CONECT C5 4 C4 C6 O11 H5 CONECT C6 4 C1 C5 O18 H6 CONECT N7 3 C2 HN7 HN7A CONECT O8 2 C1 HO8 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 H10 H10A H10B CONECT O11 2 C5 HO11 CONECT C12 4 C13 C17 O29 H12 CONECT C13 4 C12 O14 O18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O21 H16 CONECT C17 4 C12 C16 O22 H17 CONECT O18 2 C6 C13 CONECT C19 4 C15 O20 H19 H19A CONECT O20 2 C19 HO20 CONECT O21 2 C16 HO21 CONECT O22 2 C17 C23 CONECT C23 4 O22 C24 O28 O29 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O31 H25 CONECT C26 4 C25 C27 O32 H26 CONECT C27 4 C26 O28 C33 H27 CONECT O28 2 C23 C27 CONECT O29 2 C12 C23 CONECT O30 2 C24 HO30 CONECT O31 2 C25 HO31 CONECT O32 2 C26 HO32 CONECT C33 4 C27 C34 N36 H33 CONECT C34 4 C33 O35 H34 H34A CONECT O35 2 C34 HO35 CONECT N36 3 C33 HN36 HN3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HO8 1 O8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO35 1 O35 CONECT HN36 1 N36 CONECT HN3A 1 N36 END HET HY0 73 HETSYN HY0 (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6 HETSYN 2 HY0 R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy HETSYN 3 HY0 -6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)sp HETSYN 4 HY0 iro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2, HETSYN 5 HY0 2'-oxane]-3',4',5',7-tetrol HETNAM HY0 HYGROMYCIN B VARIANT FORMUL HY0 C20 H37 N3 O13 RESIDUE HY1 17 CONECT C1' 3 C2' C6' CA CONECT C2' 3 C1' C3' H2 CONECT C3' 3 C2' C4' H3 CONECT C4' 3 C3' C5' H4 CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT CA 4 C1' C HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C6' CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET HY1 17 HETNAM HY1 PHENYLACETALDEHYDE FORMUL HY1 C8 H8 O1 RESIDUE HY2 83 CONECT C1 4 C1A C2D H1 H1B CONECT O2 2 C7 C12 CONECT C3 4 N4 C2D H3 H3A CONECT N4 3 C3 C1A C5D CONECT O5 1 C5D CONECT C7 3 O2 C6D C8D CONECT C9 3 C8D C9A H9 CONECT N10 3 C11 C9A HN10 CONECT C11 4 N10 C1A H11 H11A CONECT C12 4 O2 H12 H12A H12B CONECT C13 4 O13 C14 H13 H13A CONECT O13 2 C13 C8D CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C22 CONECT C1A 4 C1 N4 C11 H1A CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 4 N19 C23 H22 H22A CONECT C23 4 C22 N24 H23 H23A CONECT N24 3 C23 C25 C36 CONECT C25 3 N24 O25 C26 CONECT O25 1 C25 CONECT C26 3 C25 C27 C34 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C2D 4 C1 C3 H2D H2DA CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C35 H33 CONECT C34 3 C26 C30 C35 CONECT C35 3 C33 C34 C36 CONECT C36 3 N24 C35 O36 CONECT O36 1 C36 CONECT C5A 3 C5D C6D C9A CONECT C5D 3 N4 O5 C5A CONECT C6D 3 C7 C5A H6D CONECT C8D 3 C7 C9 O13 CONECT C9A 3 C9 N10 C5A CONECT H6D 1 C6D CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1A CONECT H1B 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H3A 1 C3 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H11A 1 C11 END HET HY2 83 HETNAM HY2 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hex HETNAM 2 HY2 ahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}pro HETNAM 3 HY2 pyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3( HETNAM 4 HY2 2H)-dione FORMUL HY2 C34 H39 N5 O5 RESIDUE HY3 18 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT N1 3 C2 C5 H CONECT C2 4 C1 N1 C3 HN CONECT C3 4 C2 C4 O2 HB CONECT C4 4 C3 C5 HG HGA CONECT C5 4 N1 C4 HD HDA CONECT O2 2 C3 HO1 CONECT OXT 2 C1 HXT CONECT H 1 N1 CONECT HN 1 C2 CONECT HB 1 C3 CONECT HG 1 C4 CONECT HGA 1 C4 CONECT HD 1 C5 CONECT HDA 1 C5 CONECT HO1 1 O2 CONECT HXT 1 OXT END HET HY3 18 HETSYN HY3 (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid HETNAM HY3 3-HYDROXYPROLINE FORMUL HY3 C5 H9 N1 O3 RESIDUE HY7 40 CONECT C5 4 C6 N2 H51C H52C CONECT C6 4 C5 N3 H61C H62C CONECT N3 3 C6 C7 C8 CONECT C7 4 N3 H71C H72C H73C CONECT C8 4 N3 C9 H81C H82C CONECT C9 4 C8 N2 H91C H92C CONECT N2 3 C5 C9 C4 CONECT C4 4 N2 C3 H41C H42C CONECT C3 3 C4 N4 N1 CONECT N4 2 C3 C10 CONECT C10 3 N4 C11 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR1 C14 CONECT BR1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O2 CONECT O2 2 C16 C1 CONECT C1 3 C10 O2 C2 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT N1 3 C3 C2 H1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET HY7 40 HETNAM HY7 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BEN HETNAM 2 HY7 ZOFURO[3,2-D]PYRIMIDIN-4-ONE FORMUL HY7 C16 H17 Br1 N4 O2 RESIDUE HYA 19 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H41 H42 CONECT N 2 C1 O CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O 2 N HO CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO 1 O END HET HYA 19 HETNAM HYA 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID FORMUL HYA C4 H9 N1 O5 RESIDUE HYB 82 CONECT S1 4 O2 O3 C36 C38 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C35 CONECT C8 3 C7 C9 C13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O14 2 C15 HO4 CONECT C15 4 O14 C17 H151 H152 CONECT N16 3 C17 C27 HN6 CONECT C17 4 C15 N16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N25 3 C26 C32 HN5 CONECT C26 4 N25 C27 C29 H26 CONECT C27 3 N16 C26 O28 CONECT O28 1 C27 CONECT C29 4 C26 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 N25 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C35 C36 H34 CONECT C35 4 C7 C34 H351 H352 CONECT C36 4 S1 C34 H361 H362 CONECT C37 4 C38 H371 H372 H373 CONECT C38 4 S1 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN6 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN5 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET HYB 82 HETNAM HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-Y HETNAM 2 HYB L-PROPIONYL-VALINYL]-PHENYLALANINOL FORMUL HYB C32 H42 N2 O5 S1 RESIDUE HYC 100 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C21 H161 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C36 H281 H282 CONECT C31 4 C32 O34 N49 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 HO21 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 HO31 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C31 C34 CONECT C35 4 C34 O35 H351 H352 CONECT O35 2 C35 C36 CONECT C36 3 C28 O35 O36 CONECT O36 1 C36 CONECT N41 2 C42 C46 CONECT C42 3 N41 N43 H42 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 N49 CONECT C45 3 C44 C46 N47 CONECT C46 3 N41 C45 N46 CONECT N46 3 C46 HN41 HN42 CONECT N47 2 C45 C48 CONECT C48 3 N47 N49 H48 CONECT N49 3 C31 C44 C48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO21 1 O32 CONECT H33 1 C33 CONECT HO31 1 O33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H42 1 C42 CONECT HN41 1 N46 CONECT HN42 1 N46 CONECT H48 1 C48 END HET HYC 100 HETSYN HYC EM-1745 HETNAM HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NO HETNAM 2 HYC NANOYL]ADENOSINE FORMUL HYC C37 H51 N5 O7 RESIDUE HYD 2 CONECT O 1 H CONECT H 1 O END HET HYD 2 HETNAM HYD HYDROXY GROUP FORMUL HYD H1 O1 1- RESIDUE HYE 44 CONECT C1 4 C2 O21 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C19 H3 CONECT C4 4 C3 C6 C7 O5 CONECT C6 4 C4 H6 H6A H6B CONECT O21 2 C1 HO21 CONECT C19 3 C3 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C7 HN18 CONECT C7 4 C4 N18 C16 C8 CONECT C16 3 C7 O17 H16 CONECT O17 1 C16 CONECT C8 4 C7 O15 C9 H8 CONECT O15 2 C8 HO15 CONECT C9 4 C8 C14 C10 H9 CONECT C14 4 C9 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O5 2 C4 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO21 1 O21 CONECT HN18 1 N18 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO5 1 O5 END HET HYE 44 HETNAM HYE (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy HETNAM 2 HYE l]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidi HETNAM 3 HYE ne-2-carbaldehyde FORMUL HYE C15 H23 N1 O5 RESIDUE HYF 91 CONECT C1 3 C37 C38 C39 CONECT C2 4 C10 H021 H022 H023 CONECT C3 4 C10 H031 H032 H033 CONECT C4 4 C5 H041 H042 H043 CONECT C5 4 C4 C6 C7 H051 CONECT C6 4 C5 H061 H062 H063 CONECT C7 3 C5 O8 C27 CONECT O8 1 C7 CONECT C9 3 C10 C11 H091 CONECT C10 3 C2 C3 C9 CONECT C11 4 C9 C33 H111 H112 CONECT C12 4 C34 H121 H122 H123 CONECT C13 4 C15 H131 H132 H133 CONECT C14 4 C15 H141 H142 H143 CONECT C15 3 C13 C14 C16 CONECT C16 3 C15 C17 H161 CONECT C17 4 C16 C31 H171 H172 CONECT C18 3 O19 C27 C31 CONECT O19 1 C18 CONECT O20 1 C30 CONECT O21 2 C28 H211 CONECT C22 4 C24 H221 H222 H223 CONECT C23 4 C24 H231 H232 H233 CONECT C24 3 C22 C23 C25 CONECT C25 3 C24 C26 H251 CONECT C26 4 C25 C29 H261 H262 CONECT C27 4 C7 C18 C28 C34 CONECT C28 3 O21 C27 C29 CONECT C29 3 C26 C28 C30 CONECT C30 3 O20 C29 C31 CONECT C31 4 C17 C18 C30 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C11 C32 C34 H331 CONECT C34 4 C12 C27 C33 C35 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C1 C36 H371 CONECT C38 4 C1 H381 H382 H383 CONECT C39 4 C1 H391 H392 H393 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H023 1 C2 CONECT H031 1 C3 CONECT H032 1 C3 CONECT H033 1 C3 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H043 1 C4 CONECT H051 1 C5 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H063 1 C6 CONECT H091 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET HYF 91 HETSYN HYF HYPERFORIN HETNAM HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BU HETNAM 2 HYF T-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3- HETNAM 3 HYF ENE-2,9-DIONE FORMUL HYF C35 H52 O4 RESIDUE HYG 73 CONECT C1 4 C2 C6 O8 H1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 N9 H4 CONECT C5 4 C4 C6 O11 H5 CONECT C6 4 C1 C5 O18 H6 CONECT N7 3 C2 H71 H72 CONECT O8 2 C1 H8 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 H101 H102 H103 CONECT O11 2 C5 H11 CONECT C12 4 C13 C17 O29 H12 CONECT C13 4 C12 O14 O18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O21 H16 CONECT C17 4 C12 C16 O22 H17 CONECT O18 2 C6 C13 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 2 C16 H21 CONECT O22 2 C17 C23 CONECT C23 4 O22 C24 O28 O29 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O31 H25 CONECT C26 4 C25 C27 O32 H26 CONECT C27 4 C26 O28 C33 H27 CONECT O28 2 C23 C27 CONECT O29 2 C12 C23 CONECT O30 2 C24 H30 CONECT O31 2 C25 H31 CONECT O32 2 C26 H32 CONECT C33 4 C27 C34 N36 H33 CONECT C34 4 C33 O35 H341 H342 CONECT O35 2 C34 H35 CONECT N36 3 C33 H361 H362 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 O8 CONECT H9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 O30 CONECT H31 1 O31 CONECT H32 1 O32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 O35 CONECT H361 1 N36 CONECT H362 1 N36 END HET HYG 73 HETSYN HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, ANTIB HETSYN 2 HYG IOTIC A-396-II HETNAM HYG HYGROMYCIN B FORMUL HYG C20 H37 N3 O13 RESIDUE HYI 33 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1A HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 O1 HN1 CONECT O1 2 N1 HO1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET HYI 33 HETNAM HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM HETNAM 2 HYI OYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL HYI C8 H16 N2 O6 S1 RESIDUE HYM 29 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAH CAF HAG CONECT CAF 3 NAG OAK CAD CONECT OAK 1 CAF CONECT CAD 3 CAF NAC CAE CONECT NAC 3 CAD CAA HAC CONECT CAA 3 NAC CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CLB CAE CONECT CLB 1 CAB CONECT CAE 3 CAD CAB CAJ CONECT CAJ 3 CAI CAE CAL CONECT CAL 3 CAJ NAP CAM CONECT NAP 3 CAL CAO HAP CONECT CAM 3 CAL OAR NAN CONECT OAR 1 CAM CONECT NAN 2 CAM CAO CONECT CAO 3 NAP NAN NAQ CONECT NAQ 3 CAO HAQ1 HAQ2 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG 1 NAG CONECT HAC 1 NAC CONECT HAP 1 NAP CONECT HAQ1 1 NAQ CONECT HAQ2 1 NAQ END HET HYM 29 HETNAM HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE HETNAM 2 HYM )-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8 HETNAM 3 HYM (1H)-ONE FORMUL HYM C11 H9 Cl2 N5 O2 RESIDUE HYN 11 CONECT O 1 C CONECT C 3 O C1 N1 CONECT C1 4 C N H1 H1A CONECT N 3 C1 C2 HN CONECT N1 3 C C2 HN1 CONECT C2 3 N N1 O1 CONECT O1 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN 1 N CONECT HN1 1 N1 END HET HYN 11 HETSYN HYN Hydantoin HETNAM HYN imidazolidine-2,4-dione FORMUL HYN C3 H4 N2 O2 RESIDUE HYP 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET HYP 18 HETSYN HYP HYDROXYPROLINE HETNAM HYP 4-HYDROXYPROLINE FORMUL HYP C5 H9 N1 O3 RESIDUE HYQ 44 CONECT C1 4 C4 C2 C3 H1 CONECT C4 3 C1 O10 N9 CONECT O10 1 C4 CONECT N9 3 C4 C14 C6 CONECT C14 3 N9 C16 C15 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 N23 C17 CONECT N23 3 C20 O26 O25 CONECT O26 1 N23 CONECT O25 1 N23 CONECT C17 3 C20 C21 C15 CONECT C21 3 C17 C24 H21 CONECT C24 3 C21 C22 H24 CONECT C22 3 C24 C18 H22 CONECT C18 3 C22 C15 H18 CONECT C15 3 C14 C17 C18 CONECT C6 3 N9 O13 C2 CONECT O13 1 C6 CONECT C2 4 C1 C6 C5 H2 CONECT C5 4 C2 C12 C11 H5 CONECT C12 4 C5 C8 H121 H122 CONECT C8 4 C12 C3 H81 H82 CONECT C3 4 C1 C8 C7 H3 CONECT C7 4 C3 C11 H71 H72 CONECT C11 4 C5 C7 H111 H112 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 END HET HYQ 44 HETSYN HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2 HETSYN 2 HYQ -(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2 HETSYN 3 HYQ H)-DIONE HETNAM HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-N HETNAM 2 HYQ APHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE FORMUL HYQ C20 H18 N2 O4 RESIDUE HYZ 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT N6 3 C15 HN6 HN6A CONECT C7 4 C4 N1 H7 H7A CONECT C8 3 C9 N2 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 N6 C16 N4 CONECT C16 3 C15 C19 C17 CONECT C19 4 C16 N7 H19 H19A CONECT C20 4 C21 C24 H20 H20A CONECT C21 4 C20 N8 H21 H21A CONECT C22 4 N8 C23 H22 H22A CONECT C24 4 C20 C23 H24 H24A CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 F1 CONECT F1 1 C6 CONECT N1 3 C7 C10 N2 CONECT N2 2 C8 N1 CONECT N3 3 C13 C17 HN3 CONECT N4 2 C15 C18 CONECT C17 3 C16 N3 N5 CONECT N5 2 C17 C18 CONECT C18 3 N4 N5 H18 CONECT N7 3 C19 N8 HN7 CONECT N8 3 C21 C22 N7 CONECT C23 4 C22 C24 H23 H23A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H18 1 C18 CONECT HN7 1 N7 CONECT H23 1 C23 CONECT H23A 1 C23 END HET HYZ 60 HETNAM HYZ N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1- HETNAM 2 HYZ ylamino)methyl]pyrimidine-4,6-diamine FORMUL HYZ C24 H27 F1 N8 RESIDUE HZ1 144 CONECT C1 4 C2 C5 C10 H1 CONECT O1 2 C2 C13 CONECT C2 4 C1 O1 C3 H2 CONECT O2 1 C13 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C4 4 C3 C5 C26 H4 CONECT O4 1 C21 CONECT C5 4 C1 C4 C6 H5 CONECT O5 2 C6 C12 CONECT C6 4 C5 O5 C7 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 C8 C11 CONECT O7 2 C8 C27 CONECT C8 4 C7 O7 C9 H8 CONECT O8 1 C27 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C10 C32 CONECT C10 4 C1 C9 O9 C31 CONECT O10 1 C32 CONECT C11 4 C7 O11 C12 C34 CONECT O11 2 C11 HO11 CONECT C12 3 O5 C11 O12 CONECT O12 1 C12 CONECT C13 3 O1 O2 C14 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 O3 O4 C22 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C4 H26 H26A H26B CONECT C27 3 O7 O8 C28 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C56 H30 H30A CONECT C31 4 C10 H31 H31A H31B CONECT C32 3 O9 O10 C33 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C11 H34 H34A H34B CONECT C40 4 C41 H40 H40A H40B CONECT C41 4 C40 C42 C43 O44 CONECT C42 4 C41 H42 H42A H42B CONECT C43 4 C41 H43 H43A H43B CONECT O44 2 C41 C45 CONECT C45 3 O44 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 C48 HN47 CONECT C48 4 N47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 3 C53 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C30 C55 C57 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 O60 CONECT O60 2 C59 HO60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN47 1 N47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H58 1 C58 CONECT HO60 1 O60 CONECT H4 1 C4 CONECT H5 1 C5 END HET HZ1 144 HETNAM HZ1 (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4 HETNAM 2 HZ1 -(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphen HETNAM 3 HZ1 yl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z HETNAM 4 HZ1 )-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5- HETNAM 5 HZ1 b]furan-7-yl octanoate FORMUL HZ1 C51 H77 N1 O15 RESIDUE HZ3 47 CONECT CAK 3 CAG CAX HAK CONECT CAG 3 CAK CAV HAG CONECT CAV 3 CAG OAC CAH CONECT OAC 2 CAV HOAC CONECT CAH 3 CAV CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAX 3 CAK CAL CAR CONECT CAR 3 CAX CBB CAS CONECT CBB 4 CAR OAQ CAT HBB CONECT OAQ 2 CBB CBC CONECT CAT 3 CBB CAZ CAU CONECT CAZ 3 CAT OAO OAE CONECT OAO 2 CAZ CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT OAE 1 CAZ CONECT CAU 3 CAT CBA CBC CONECT CBA 3 CAU OAP OAF CONECT OAP 2 CBA CAB CONECT CAB 4 OAP HAB1 HAB2 HAB3 CONECT OAF 1 CBA CONECT CBC 4 OAQ CAU CAS HBC CONECT CAS 3 CAR CBC CAY CONECT CAY 3 CAS CAM CAN CONECT CAM 3 CAY CAI HAM CONECT CAI 3 CAM CAW HAI CONECT CAW 3 CAI OAD CAJ CONECT OAD 2 CAW HOAD CONECT CAJ 3 CAW CAN HAJ CONECT CAN 3 CAY CAJ HAN CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HBB 1 CBB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBC 1 CBC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HOAD 1 OAD CONECT HAJ 1 CAJ CONECT HAN 1 CAN END HET HZ3 47 HETNAM HZ3 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[ HETNAM 2 HZ3 2.2.1]hepta-2,5-diene-2,3-dicarboxylate FORMUL HZ3 C22 H18 O7 RESIDUE HZH 27 CONECT F2 1 C11 CONECT C11 4 F2 F1 F3 C10 CONECT F1 1 C11 CONECT F3 1 C11 CONECT C10 3 C11 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 S H9 H9A CONECT S 2 C9 C8 CONECT C8 4 S C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C4 C5 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C6 C3 H5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 END HET HZH 27 HETSYN HZH 3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP HETNAM HZH 1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one FORMUL HZH C11 H11 F3 O1 S1 RESIDUE HZN 6 CONECT N2 3 N1 H1 H2 CONECT N1 3 N2 H3 H4 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 N1 END HET HZN 6 HETNAM HZN hydrazine FORMUL HZN H4 N2 RESIDUE HZP 18 CONECT OXT 2 C HXT CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 OXT CA O CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD HDA CONECT OD1 2 CG HOD1 CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HOD1 1 OD1 END HET HZP 18 HETNAM HZP (4S)-4-hydroxy-L-proline FORMUL HZP C5 H9 N1 O3 RESIDUE I 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 END HET I 36 HETNAM I INOSINIC ACID FORMUL I C10 H13 N4 O8 P1 RESIDUE I01 63 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 O41 CONECT O43 1 C42 CONECT O41 2 C42 C37 CONECT C37 4 O41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I01 63 HETNAM I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC A HETNAM 2 I01 CID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL EST HETNAM 3 I01 ER FORMUL I01 C27 H26 F1 N3 O6 RESIDUE I02 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C17 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 H171 H172 H173 CONECT F1 1 C5 CONECT C20 4 N3 C21 C22 C30 CONECT N3 3 C20 HN31 HN32 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N35 2 N4 C30 CONECT N4 2 N35 C29 CONECT C29 3 C11 N4 O4 CONECT O4 2 C29 C30 CONECT C30 3 C20 N35 O4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 END HET I02 69 HETNAM I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIA HETNAM 2 I02 ZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(ME HETNAM 3 I02 THYLSULFONYL)AMINO]BENZAMIDE FORMUL I02 C28 H30 F1 N5 O4 S1 RESIDUE I03 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C17 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 H171 H172 H173 CONECT F1 1 C5 CONECT C18 3 C11 O4 O5 CONECT O4 2 C18 C19 CONECT O5 1 C18 CONECT C19 4 O4 C20 H191 H192 CONECT C20 4 C19 N3 C21 C22 CONECT N3 3 C20 HN31 HN32 CONECT C21 4 C20 O6 H211 H212 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O6 2 C21 HO6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HO6 1 O6 END HET I03 71 HETSYN I03 N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R) HETSYN 2 I03 -1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL HETSYN 3 I03 )AMINO]}ISOPHTHALIMIDE HETNAM I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FL HETNAM 2 I03 UOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFON HETNAM 3 I03 YL)AMINO]BENZOATE FORMUL I03 C28 H32 F1 N3 O6 S1 RESIDUE I04 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 C37 H41 CONECT C37 4 N41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H41 1 N41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I04 64 HETNAM I04 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)- HETNAM 2 I04 BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE FORMUL I04 C27 H27 F1 N4 O5 RESIDUE I05 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C97 CONECT C97 4 O95 H971 H972 H973 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 4 C51 O41 H421 H422 CONECT O41 2 C42 C37 CONECT C37 4 O41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I05 64 HETNAM I05 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)- HETNAM 2 I05 BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE FORMUL I05 C27 H28 F1 N3 O5 RESIDUE I06 34 CONECT C7 3 C8 C12 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H111 CONECT C12 3 C7 C11 H121 CONECT C13 3 C9 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 N15 CA CONECT N15 3 N14 C16 H15 CONECT C16 3 C10 N15 O16 CONECT O16 1 C16 CONECT CA 4 N14 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H15 1 N15 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ END HET I06 34 HETNAM I06 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE FORMUL I06 C16 H14 N2 O2 RESIDUE I08 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 C41 H42 CONECT C41 3 C42 C37 H41 CONECT C37 4 C41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I08 64 HETNAM I08 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY- HETNAM 2 I08 BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE FORMUL I08 C28 H28 F1 N3 O4 RESIDUE I09 68 CONECT C1 4 C10 N1 C2 H1 CONECT C10 3 C1 N11 O10 CONECT N11 3 C10 C12 H2 CONECT C12 4 N11 C13 H3 H4 CONECT C13 4 C12 C14 H5 H6 CONECT C14 4 C13 O14 C15 H7 CONECT O14 2 C14 H8 CONECT C15 4 C14 O15 H9 H10 CONECT O15 2 C15 H11 CONECT O10 1 C10 CONECT N1 3 C1 C4 H12 CONECT C2 4 C1 C21 C3 H14 CONECT C21 3 C2 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C25 C23 H18 CONECT C3 4 C2 C37 C31 C4 CONECT C37 2 C3 N37 CONECT N37 1 C37 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 C33 H19 CONECT C33 3 C32 C34 H20 CONECT C36 3 C31 C35 H21 CONECT C35 3 C36 C34 H22 CONECT C34 3 C33 C35 CL3 CONECT CL3 1 C34 CONECT C4 4 N1 C3 C41 H23 CONECT C41 4 C4 C42 H24 H25 CONECT C42 4 C41 C45 C44 C43 CONECT C45 4 C42 H26 H27 H28 CONECT C44 4 C42 H29 H30 H31 CONECT C43 4 C42 H32 H33 H34 CONECT H1 1 C1 CONECT H2 1 N11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 O15 CONECT H12 1 N1 CONECT H14 1 C2 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C36 CONECT H22 1 C35 CONECT H23 1 C4 CONECT H24 1 C41 CONECT H25 1 C41 CONECT H26 1 C45 CONECT H27 1 C45 CONECT H28 1 C45 CONECT H29 1 C44 CONECT H30 1 C44 CONECT H31 1 C44 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C43 END HET I09 68 HETNAM I09 (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyan HETNAM 2 I09 o-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D- HETNAM 3 I09 prolinamide FORMUL I09 C27 H33 Cl2 N3 O3 RESIDUE I0G 39 CONECT C4 4 C6 C2 C23 H4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 O9 CONECT C10 3 C8 C11 H10 CONECT C17 3 C16 C18 H17 CONECT C21 3 C22 C19 H21 CONECT C22 3 C21 C16 H22 CONECT C24 4 C1 C23 H241 H242 CONECT C1 4 C24 C2 H11A H12 CONECT C2 4 C4 C1 C14 H2 CONECT O9 2 C8 HO9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 C2 O13 C16 H14 CONECT C16 3 C17 C22 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C21 C18 O20 CONECT O20 2 C19 HO20 CONECT C23 4 C4 C24 H231 H232 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 END HET I0G 39 HETNAM I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR HETNAM 2 I0G OCYCLOPENTA[C]CHROMEN-8-OL FORMUL I0G C18 H18 O3 RESIDUE I0P 44 CONECT O21 2 P1 H21 CONECT P1 4 O21 O41 O31 O11 CONECT O41 2 P1 H41 CONECT O31 1 P1 CONECT O11 2 P1 C1 CONECT C1 4 O11 C6 C2 H1 CONECT C6 4 C1 O16 C5 H6 CONECT O16 2 C6 P6 CONECT P6 4 O16 O46 O26 O36 CONECT O46 2 P6 H46 CONECT O26 2 P6 H26 CONECT O36 1 P6 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 1 P5 CONECT O35 2 P5 H35 CONECT O25 2 P5 H25 CONECT C2 4 C1 O12 C3 H2 CONECT O12 2 C2 H12 CONECT C3 4 C2 O13 C4 H3 CONECT O13 2 C3 H13 CONECT C4 4 C5 C3 O14 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O44 O34 CONECT O24 1 P4 CONECT O44 2 P4 H44 CONECT O34 2 P4 H34 xxCONECT H21 1 O21 xxCONECT H41 1 O41 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 xxCONECT H46 1 O46 xxCONECT H26 1 O26 CONECT H4 1 C4 xxCONECT H35 1 O35 xxCONECT H25 1 O25 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H13 1 O13 xxCONECT H44 1 O44 xxCONECT H34 1 O34 END HET I0P 44 HETNAM I0P D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE FORMUL I0P C6 H16 O18 P4 RESIDUE I0X 74 CONECT C10 3 O2 O3 N1 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N1 3 C10 C1 H1 CONECT C1 4 N1 C2 C3 H2 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H3 H4 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C6 H9 CONECT C5 3 C4 C7 H5 CONECT C6 3 C9 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT N2 3 C2 C25 H12 CONECT C18 3 C20 C27 C28 CONECT O4 2 C19 C24 CONECT C19 3 O4 C29 C30 CONECT C20 4 C18 C25 H18 H19 CONECT C23 4 C24 H26 H27 H28 CONECT C22 4 C24 H23 H24 H25 CONECT C21 4 C24 H20 H21 H22 CONECT C24 4 O4 C23 C22 C21 CONECT C26 3 C25 O5 C31 CONECT C25 4 N2 C20 C26 H29 CONECT C27 3 C18 C29 H30 CONECT C28 3 C18 C30 H31 CONECT C29 3 C19 C27 H32 CONECT C30 3 C19 C28 H33 CONECT O5 1 C26 CONECT C31 3 C26 N3 H34 CONECT N3 2 C31 N4 CONECT N4 1 N3 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 N2 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H29 1 C25 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C31 END HET I0X 74 HETSYN I0X Z-Phe-Tyr(t-Bu)-diazomethylketone HETNAM I0X Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybe HETNAM 2 I0X nzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide FORMUL I0X C31 H34 N4 O5 RESIDUE I0Y 75 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H2 H2A CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N1 3 C1 C9 HN1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 C9 O3 N2 CONECT O3 1 C10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT N2 3 C10 C19 HN2 CONECT O4 1 C20 CONECT O5 2 C24 C26 CONECT O6 2 C21 HO6 CONECT C18 4 C19 C23 H18 H18A CONECT C19 4 N2 C18 C20 H19 CONECT C20 3 O4 C19 C21 CONECT C21 4 O6 C20 H21 H21A CONECT C23 3 C18 C28 C27 CONECT C24 3 O5 C30 C29 CONECT C25 4 C26 H25 H25A H25B CONECT C26 4 O5 C25 C32 C33 CONECT C28 3 C23 C30 H28 CONECT C27 3 C23 C29 H27 CONECT C30 3 C24 C28 H30 CONECT C29 3 C24 C27 H29 CONECT C32 4 C26 H32 H32A H32B CONECT C33 4 C26 H33 H33A H33B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HO6 1 O6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET I0Y 75 HETSYN I0Y Z-Phe-Tyr(OBut)-COCHO HETNAM I0Y Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyph HETNAM 2 I0Y enyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide FORMUL I0Y C31 H36 N2 O6 RESIDUE I10 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C9 C14 C16 H13 CONECT C14 3 C13 N29 O15 CONECT C16 4 C13 C17 H161 H162 CONECT C20 4 C17 H201 H202 H203 CONECT C24 4 C17 H241 H242 H243 CONECT N29 3 C14 C30 HN2 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C35 O34 H31 CONECT C35 4 C31 N36 H351 H352 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O15 1 C14 CONECT C17 4 C16 C20 C24 H17 CONECT O34 2 C31 HO3 CONECT N36 3 C35 S39 HN3 CONECT S39 4 N36 O40 O41 C42 CONECT O40 1 S39 CONECT O41 1 S39 CONECT C42 3 S39 N43 C47 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN2 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT HO3 1 O34 CONECT HN3 1 N36 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET I10 65 HETNAM I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSU HETNAM 2 I10 LFONYL)AMINO-2-PROPANONE FORMUL I10 C26 H31 N3 O4 S1 RESIDUE I11 68 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 S19 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT S19 4 C3 O43 O44 N20 CONECT O43 1 S19 CONECT O44 1 S19 CONECT N20 3 S19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 O42 N23 CONECT O42 1 C22 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 H31 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C24 O41 N35 CONECT O41 1 C34 CONECT N35 3 C34 C36 C40 CONECT C36 4 N35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 N35 C39 H401 H402 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 END HET I11 68 HETNAM I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHY HETNAM 2 I11 L]ALANYL]PIPERIDINE FORMUL I11 C22 H36 N5 O4 S1 1+ RESIDUE I12 90 CONECT N1 2 C1 O1 CONECT C1 3 N1 C2 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 N1 C3 CONECT C5 3 C1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 C8 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT C8 4 C6 H81 H82 H83 CONECT N3 3 C7 C9 HN3 CONECT C9 4 N3 C10 C13 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C9 O4 N4 CONECT O4 1 C13 CONECT N4 3 C13 C14 HN4 CONECT C14 4 N4 C15 C19 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C14 O5 N5 CONECT O5 1 C19 CONECT N5 3 C19 C20 HN5 CONECT C20 4 N5 C21 C26 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O6 O7 CONECT O6 1 C23 CONECT O7 2 C23 C24 CONECT C24 4 O7 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 C26 C28 C30 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N6 H291 H292 CONECT N6 3 C29 C30 HN6 CONECT C30 3 C27 N6 O8 CONECT O8 1 C30 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN6 1 N6 END HET I12 90 HETSYN I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-MET HETSYN 2 I12 HYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYR HETSYN 3 I12 YLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL) HETSYN 4 I12 -PENT-2-ENOIC ACID ETHYL ESTER HETNAM I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~ HETNAM 2 I12 1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]M HETNAM 3 I12 ETHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL I12 C30 H46 N6 O8 RESIDUE I15 31 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 O5 C6 CONECT C3 3 C1 N7 C8 CONECT C4 3 C1 N9 C10 CONECT O5 2 C2 C11 CONECT C6 3 C2 C12 F1 CONECT N7 3 C3 N9 H7 CONECT C8 3 C3 C12 H8 CONECT N9 2 C4 N7 CONECT C10 4 C4 H101 H102 H103 CONECT C11 3 O5 C13 C14 CONECT C12 3 C6 C8 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 C13 C17 C18 CONECT C16 3 C14 C17 C19 CONECT C17 3 C15 C16 H17 CONECT C18 2 C15 N1 CONECT C19 2 C16 N23 CONECT N23 1 C19 CONECT F1 1 C6 CONECT N1 1 C18 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 END HET I15 31 HETNAM I15 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-d HETNAM 2 I15 icarbonitrile FORMUL I15 C16 H9 F1 N4 O1 RESIDUE I17 61 CONECT C26 4 N9 C30 C27 H261 CONECT N9 3 C26 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N10 CONECT C6 3 N1 C5 N18 CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H81 CONECT N18 3 C6 C19 H181 CONECT C19 4 N18 C20 H191 H192 CONECT C25 3 C24 C20 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C24 C22 H231 CONECT C22 3 C23 C21 H221 CONECT C21 3 C22 C20 H211 CONECT C20 3 C19 C25 C21 CONECT N10 3 C2 C11 H101 CONECT C11 4 N10 C16 C12 H111 CONECT C14 4 C15 C13 N17 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C14 C12 H131 H132 CONECT N17 3 C14 H171 H172 CONECT C30 4 C26 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C29 C27 H281 H282 CONECT H261 1 C26 CONECT H81 1 C8 CONECT H181 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H231 1 C23 CONECT H221 1 C22 CONECT H211 1 C21 CONECT H101 1 N10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET I17 61 HETNAM I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-C HETNAM 2 I17 YCLOPENTYLPURINE FORMUL I17 C23 H31 N7 RESIDUE I18 34 CONECT N1 3 C5 C2 H1 CONECT C5 4 N1 C51 C4 H2 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C41 N3 H3 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 4 C2 H4 H5 H6 CONECT C56 3 C51 C55 H7 CONECT C55 3 C56 C54 H8 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H9 CONECT C52 3 C51 C53 H10 CONECT C42 3 C41 C43 H11 CONECT C43 3 C42 C44 H12 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H13 CONECT C46 3 C41 C45 H14 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C56 CONECT H8 1 C55 CONECT H9 1 C53 CONECT H10 1 C52 CONECT H11 1 C42 CONECT H12 1 C43 CONECT H13 1 C45 CONECT H14 1 C46 END HET I18 34 HETNAM I18 (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H HETNAM 2 I18 -imidazole FORMUL I18 C16 H14 Cl2 N2 RESIDUE I19 63 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 H31C H32C H33C CONECT N1 3 C2 C4 C7 CONECT C4 3 N1 C5 N2 CONECT C5 4 C4 H51C H52C H53C CONECT N2 2 C4 C6 CONECT C6 3 N2 C7 H6 CONECT C7 3 N1 C6 C8 CONECT C8 3 C7 N3 C24 CONECT N3 2 C8 C9 CONECT C9 3 N3 N4 N7 CONECT N4 3 C9 C10 H4 CONECT C10 3 N4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 O1 N5 CONECT O1 1 C16 CONECT N5 3 C16 C17 C20 CONECT C17 4 N5 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N6 H19 CONECT C20 4 N5 C19 H201 H202 CONECT N6 3 C19 C21 C22 CONECT C21 4 N6 H211 H212 H213 CONECT C22 4 N6 H221 H222 H223 CONECT N7 2 C9 C23 CONECT C23 3 N7 C24 H23 CONECT C24 3 C8 C23 F1 CONECT F1 1 C24 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H6 1 C6 CONECT H4 1 N4 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 END HET I19 63 HETNAM I19 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}p HETNAM 2 I19 henyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidaz HETNAM 3 I19 ol-5-yl]pyrimidin-2-amine FORMUL I19 C24 H30 F1 N7 O1 RESIDUE I1E 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8 H7 CONECT C9 4 C8 H9 H9A H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C9 END HET I1E 20 HETSYN I1E 1-phenyl-2-propen-1-one, bound form HETNAM I1E 1-phenylpropan-1-one FORMUL I1E C9 H10 O1 RESIDUE I1H 64 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C7 CONECT O8 2 C2 C9 CONECT C9 4 O8 C10 H9C1 H9C2 CONECT C10 4 C9 C13 H101 H102 CONECT C13 3 C10 C16 C20 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 CL22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 CL21 CONECT CL21 1 C20 CONECT CL22 1 C18 CONECT C23 3 C4 N24 O52 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C29 C33 H26 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C43 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C26 C32 H331 H332 CONECT C43 3 N31 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT O52 1 C23 CONECT C7 4 O7 H7C1 H7C2 H7C3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET I1H 64 HETNAM I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDI HETNAM 2 I1H N-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE FORMUL I1H C27 H29 Cl2 N3 O3 RESIDUE I1N 22 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET I1N 22 HETNAM I1N (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE FORMUL I1N C6 H10 O6 RESIDUE I1P 56 CONECT C22 3 C17 C21 H22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C7 3 C10 C9 N4 CONECT C6 3 C1 N5 H6 CONECT C3 3 C2 N4 N8 CONECT N5 2 C6 N4 CONECT C11 3 C10 C13 H11 CONECT C10 3 C7 C11 N15 CONECT C9 3 C7 N8 H9 CONECT C17 3 C22 C18 N16 CONECT C14 3 N15 N13 N16 CONECT C13 3 C11 N13 H13 CONECT N15 2 C10 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S23 CONECT N4 3 C7 C3 N5 CONECT N8 2 C3 C9 CONECT N13 2 C14 C13 CONECT N16 3 C17 C14 H16 CONECT C21 3 C22 C20 H21 CONECT S23 4 C20 N24 O31 O32 CONECT N24 3 S23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O31 1 S23 CONECT O32 1 S23 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I1P 56 HETSYN I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZ HETSYN 2 I1P IN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE HETNAM I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- FORMUL I1P C21 H24 N8 O2 S1 RESIDUE I20 74 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 N3 P4 H2 CONECT O5 1 P4 CONECT C7 4 C8 P4 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C8 N34 O33 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C27 4 C32 C28 H271 H272 CONECT N29 3 C28 H291 H292 CONECT C30 3 C32 O31 N3 CONECT C32 4 C27 C30 H321 H322 CONECT C35 4 N34 C37 C36 H35 CONECT NZ 1 CE CONECT CE 2 NZ CD CONECT CD 4 CE CG N HD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N HA1 HA2 CONECT N 3 CD CA C CONECT C 3 N O C28 CONECT O 1 C CONECT C28 4 C27 N29 C H28 CONECT O31 1 C30 CONECT N3 3 C2 C30 HN3 CONECT P4 4 C2 O5 C7 O6 CONECT O6 2 P4 HO6 CONECT N34 3 C10 C35 HN34 CONECT C37 3 C35 O39 O38 CONECT O39 2 C37 HO39 CONECT O38 1 C37 CONECT C36 4 C35 H361 H362 H363 CONECT O33 1 C10 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT HD 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT H28 1 C28 CONECT HN3 1 N3 xxCONECT HO6 1 O6 CONECT HN34 1 N34 CONECT HO39 1 O39 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET I20 74 HETNAM I20 (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-c HETNAM 2 I20 yanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydrox HETNAM 3 I20 y)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid FORMUL I20 C25 H36 N5 O7 P1 RESIDUE I21 67 CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C36 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C3 C7 H8 CONECT C9 3 C3 N2 O1 CONECT C10 4 C7 O3 H101 H102 CONECT O3 2 C10 C29 CONECT N2 2 C9 C11 CONECT C11 3 N2 C13 C23 CONECT C12 4 N3 C14 C29 C30 CONECT C13 3 C11 C27 H13 CONECT C27 3 C13 C15 H27 CONECT N3 3 C12 HN31 HN32 CONECT C14 4 C12 C17 H141 H142 CONECT C15 3 C27 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C29 3 O3 C12 O2 CONECT C30 4 C12 H301 H302 H303 CONECT O1 1 C9 CONECT O2 1 C29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C37 CONECT C36 3 C5 C31 C35 CONECT C37 2 C35 N1 CONECT N1 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H27 1 C27 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET I21 67 HETNAM I21 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15- HETNAM 2 I21 azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,1 HETNAM 3 I21 4,17,19-octaen-19-yl]benzonitrile FORMUL I21 C34 H27 N3 O3 RESIDUE I22 33 CONECT O8 2 P1 HO8 CONECT P1 4 O8 O9 O10 O7 CONECT O9 1 P1 CONECT O10 2 P1 HO10 CONECT O7 2 P1 C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 xxCONECT HO8 1 O8 xxCONECT HO10 1 O10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET I22 33 HETSYN I22 7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHO HETSYN 2 I22 SPHATE HETNAM I22 D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE FORMUL I22 C7 H15 O10 P1 RESIDUE I23 62 CONECT O28 1 C9 CONECT C9 3 O28 N8 C10 CONECT N8 3 C9 C7 H1 CONECT C7 4 N8 C6 C1 H2 CONECT C6 4 C7 C5 H3 H4 CONECT C5 4 C6 C4 H5 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C3 4 C4 C2 H9 H10 CONECT C2 4 C3 C1 H11 H12 CONECT C1 4 C7 C2 H13 H14 CONECT C10 4 C9 C27 C11 H15 CONECT C27 4 C10 C26 H16 H17 CONECT C26 4 C27 N13 H18 H19 CONECT N13 3 C26 C12 S14 CONECT C12 4 N13 C11 H20 H21 CONECT C11 4 C10 C12 H22 H23 CONECT S14 4 N13 O15 O25 C16 CONECT O15 1 S14 CONECT O25 1 S14 CONECT C16 3 S14 C23 C17 CONECT C23 3 C16 C24 C22 CONECT C24 4 C23 H24 H25 H26 CONECT C22 3 C23 C20 H27 CONECT C20 3 C22 C21 C19 CONECT C21 4 C20 H28 H29 H30 CONECT C19 3 C20 C17 H31 CONECT C17 3 C16 C19 C18 CONECT C18 4 C17 H32 H33 H34 CONECT H1 1 N8 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C10 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C22 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C19 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C18 END HET I23 62 HETNAM I23 N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperi HETNAM 2 I23 dine-4-carboxamide FORMUL I23 C22 H34 N2 O3 S1 RESIDUE I24 60 CONECT N1 2 C2 C5 CONECT C2 3 N1 N3 O11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C6 N10 CONECT C5 3 N1 C6 N9 CONECT C6 3 C4 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C5 C8 C24 CONECT N10 3 C4 C12 H10 CONECT O11 2 C2 C20 CONECT C12 4 N10 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT C20 4 O11 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 N9 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 F31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 F32 CONECT F31 1 C26 CONECT F32 1 C30 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET I24 60 HETNAM I24 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethy HETNAM 2 I24 l)-9H-purin-6-amine FORMUL I24 C22 H28 F2 N6 O2 RESIDUE I25 65 CONECT O17 2 C15 H17 CONECT C15 3 O17 O16 C13 CONECT O16 1 C15 CONECT C13 4 C15 N14 C11 H13 CONECT N14 3 C13 C1 H14 CONECT C1 3 N14 C6 C2 CONECT C6 3 C1 C4 H6 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 C18 C5 CONECT C18 3 C3 N20 N19 CONECT N20 2 C18 H20 CONECT N19 3 C18 H191 H192 CONECT C5 3 C3 C2 H5 CONECT C2 3 C1 C5 H2 CONECT C11 3 C13 C8 C9 CONECT C8 3 C11 C7 H8 CONECT C9 3 C11 C10 H9 CONECT C10 3 C9 C21 C12 CONECT C21 4 C10 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C12 3 C10 C7 H12 CONECT C7 3 C8 C12 O23 CONECT O23 2 C7 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C30 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H20 1 N20 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I25 65 HETNAM I25 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETH HETNAM 2 I25 YLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID FORMUL I25 C24 H34 N4 O3 RESIDUE I26 65 CONECT O17 1 C15 CONECT C15 3 O17 O16 C13 CONECT O16 2 C15 H16 CONECT C13 4 C15 N14 C11 H13 CONECT N14 3 C13 C1 H14 CONECT C1 3 N14 C6 C2 CONECT C6 3 C1 C4 H6 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 C18 C5 CONECT C18 3 C3 N20 N19 CONECT N20 3 C18 H201 H202 CONECT N19 2 C18 H19 CONECT C5 3 C3 C2 H5 CONECT C2 3 C1 C5 H2 CONECT C11 3 C13 C8 C9 CONECT C8 3 C11 C7 F20 CONECT C9 3 C11 C10 H9 CONECT C10 3 C9 C21 C12 CONECT C21 4 C10 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C12 3 C10 C7 H12 CONECT C7 3 C8 C12 O23 CONECT O23 2 C7 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C30 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT F20 1 C8 CONECT H16 1 O16 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H19 1 N19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I26 65 HETNAM I26 (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO HETNAM 2 I26 )-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC HETNAM 3 I26 ACID FORMUL I26 C24 H33 F1 N4 O3 RESIDUE I29 71 CONECT N1 3 C5 C2 C10 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H1 H2 H3 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H4 H5 H6 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 4 C2 H10 H11 H12 CONECT C56 3 C51 C55 H13 CONECT C55 3 C56 C54 H14 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H15 CONECT C52 3 C51 C53 H16 CONECT C42 3 C41 C43 H17 CONECT C43 3 C42 C44 H18 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H19 CONECT C46 3 C41 C45 H20 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C14 C11 CONECT C14 4 N10 C13 H21 H22 CONECT C13 4 C14 N12 H23 H24 CONECT N12 3 C13 C12 C15 CONECT C12 4 N12 C11 H26 H27 CONECT C11 4 N10 C12 H28 H29 CONECT C16 4 C17 C15 H30 H31 CONECT C17 4 C16 S17 H32 H33 CONECT S17 4 C17 C19 O17 O18 CONECT C19 4 S17 H34 H35 H36 CONECT O17 1 S17 CONECT O18 1 S17 CONECT C15 4 N12 C16 H37 H38 CONECT H1 1 C57 CONECT H2 1 C57 CONECT H3 1 C57 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C56 CONECT H14 1 C55 CONECT H15 1 C53 CONECT H16 1 C52 CONECT H17 1 C42 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C46 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C15 CONECT H38 1 C15 END HET I29 71 HETNAM I29 [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-di HETNAM 2 I29 hydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]pip HETNAM 3 I29 erazin-1-yl}methanone FORMUL I29 C27 H34 Cl2 N4 O3 S1 RESIDUE I2A 180 CONECT C20 4 C01 H1 H2 H3 CONECT C25 4 C26 C24 H4 H5 CONECT C26 3 C25 N06 O03 CONECT C27 4 C05 H6 H7 H8 CONECT C30 3 N07 C29 O04 CONECT C31 3 C32 C08 H9 CONECT C32 3 C31 C33 H10 CONECT C35 4 C12 H11 H12 H13 CONECT C36 4 C37 C13 H14 H15 CONECT C37 4 C36 C38 H16 H17 CONECT C38 3 C37 N09 O06 CONECT C41 4 C42 C17 H18 H19 CONECT C42 4 C41 C43 H20 H21 CONECT C43 3 C42 N10 O07 CONECT C10 3 C11 C09 H22 CONECT C11 3 C10 C12 N03 CONECT C12 4 C35 C11 C13 C34 CONECT C46 4 C47 N10 H25 H26 CONECT C47 4 C46 C48 O10 H27 CONECT C13 4 C36 C12 C14 H28 CONECT C48 4 C47 H29 H30 H31 CONECT C49 4 C50 N12 O13 H32 CONECT C50 4 C49 C51 O14 H33 CONECT C14 3 C13 C15 N03 CONECT C15 3 C14 C16 C39 CONECT C53 4 C52 O H36 H37 CONECT C16 3 C15 C17 N04 CONECT C17 4 C41 C16 C18 C40 CONECT C54 3 N12 N H39 CONECT C55 3 C56 C60 H40 CONECT C56 3 C55 C57 C61 CONECT C57 3 C56 C58 C CONECT C18 4 C17 C19 C44 H41 CONECT C60 3 C55 N C59 CONECT C61 4 C56 H42 H43 H44 CONECT C19 4 C18 N04 C01 H45 CONECT P 4 O09 O10 O11 O12 CONECT N01 3 CO C01 C04 CONECT N02 3 CO C06 C09 CONECT N03 3 CO C11 C14 CONECT N04 3 CO C16 C19 CONECT N05 3 C23 H46 H47 CONECT N06 3 C26 H48 H49 CONECT N07 3 C30 H50 H51 CONECT N08 3 C33 H52 H53 CONECT N09 3 C38 H54 H55 CONECT N10 3 C43 C46 H56 CONECT N11 3 C45 H57 H58 CONECT N12 3 C49 C54 C59 CONECT N 3 CO C54 C60 CONECT C01 4 C20 C19 N01 C02 CONECT C02 4 C01 C03 C21 C22 CONECT C03 4 C02 C04 C24 H59 CONECT C04 3 N01 C03 C05 CONECT C05 3 C27 C04 C06 CONECT C06 3 N02 C05 C07 CONECT C07 4 C06 C08 C28 C29 CONECT C08 4 C31 C07 C09 H63 CONECT C09 3 C10 N02 C08 CONECT C21 4 C02 H65 H66 H67 CONECT C22 4 C02 C23 H68 H69 CONECT C23 3 N05 C22 O02 CONECT C24 4 C25 C03 H70 H71 CONECT C28 4 C07 H72 H73 H74 CONECT C29 4 C30 C07 H75 H76 CONECT C33 3 C32 N08 O05 CONECT C34 4 C12 H77 H78 H79 CONECT C39 4 C15 H80 H81 H82 CONECT C40 4 C17 H83 H84 H85 CONECT C44 4 C18 C45 H86 H87 CONECT C45 3 N11 C44 O08 CONECT C51 4 C50 C52 O09 H88 CONECT C52 4 C53 C51 O13 H89 CONECT C58 3 C57 C59 H90 CONECT C59 3 C60 N12 C58 CONECT C 4 C57 H91 H92 H93 CONECT O01 2 CO H98 CONECT O02 1 C23 CONECT O03 1 C26 CONECT O04 1 C30 CONECT O05 1 C33 CONECT O06 1 C38 CONECT O07 1 C43 CONECT O08 1 C45 CONECT O09 2 P C51 CONECT O10 2 C47 P CONECT O11 2 P H95 CONECT O12 1 P CONECT O13 2 C49 C52 CONECT O14 2 C50 H96 CONECT O 2 C53 H97 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C35 CONECT H12 1 C35 CONECT H13 1 C35 CONECT H14 1 C36 CONECT H15 1 C36 CONECT H16 1 C37 CONECT H17 1 C37 CONECT H18 1 C41 CONECT H19 1 C41 CONECT H20 1 C42 CONECT H21 1 C42 CONECT H22 1 C10 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 C47 CONECT H28 1 C13 CONECT H29 1 C48 CONECT H30 1 C48 CONECT H31 1 C48 CONECT H32 1 C49 CONECT H33 1 C50 CONECT H36 1 C53 CONECT H37 1 C53 CONECT H39 1 C54 CONECT H40 1 C55 CONECT H41 1 C18 CONECT H42 1 C61 CONECT H43 1 C61 CONECT H44 1 C61 CONECT H45 1 C19 CONECT H46 1 N05 CONECT H47 1 N05 CONECT H48 1 N06 CONECT H49 1 N06 CONECT H50 1 N07 CONECT H51 1 N07 CONECT H52 1 N08 CONECT H53 1 N08 CONECT H54 1 N09 CONECT H55 1 N09 CONECT H56 1 N10 CONECT H57 1 N11 CONECT H58 1 N11 CONECT H59 1 C03 CONECT H63 1 C08 CONECT H65 1 C21 CONECT H66 1 C21 CONECT H67 1 C21 CONECT H68 1 C22 CONECT H69 1 C22 CONECT H70 1 C24 CONECT H71 1 C24 CONECT H72 1 C28 CONECT H73 1 C28 CONECT H74 1 C28 CONECT H75 1 C29 CONECT H76 1 C29 CONECT H77 1 C34 CONECT H78 1 C34 CONECT H79 1 C34 CONECT H80 1 C39 CONECT H81 1 C39 CONECT H82 1 C39 CONECT H83 1 C40 CONECT H84 1 C40 CONECT H85 1 C40 CONECT H86 1 C44 CONECT H87 1 C44 CONECT H88 1 C51 CONECT H89 1 C52 CONECT H90 1 C58 CONECT H91 1 C CONECT H92 1 C CONECT H93 1 C xxCONECT H95 1 O11 CONECT H96 1 O14 CONECT H97 1 O CONECT H98 1 O01 END HET I2A 180 HETNAM I2A Hydroxocobalamin FORMUL I2A C62 H88 Co1 N13 O15 P1 RESIDUE I2C 59 CONECT O8 1 C8 CONECT C8 3 O8 C7 H8 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M H3MA H3MB CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 N1 C7 C5 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 C3 C5 O3P CONECT O3P 2 C4 P1 CONECT P1 4 O3P O2P O1P O5' CONECT O2P 2 P1 HO2P CONECT O1P 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A HN2A HN2B CONECT N1A 3 C2A C6A HN1A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 N1A C5A O6A CONECT O6A 1 C6A CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M xxCONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT HN1A 1 N1A CONECT H8A 1 C8A END HET I2C 59 HETNAM I2C 5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl HETNAM 2 I2C )pyridin-4-yl]oxy}phosphoryl]guanosine FORMUL I2C C19 H23 N6 O10 P1 RESIDUE I2E 24 CONECT C4 3 C5 C3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C7 CONECT C7 4 C1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 H1 CONECT C20 4 O4 O3 H201 H202 CONECT O2 1 C9 CONECT O4 2 C4 C20 CONECT O3 2 C3 C20 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1 1 O1 CONECT H201 1 C20 CONECT H202 1 C20 END HET I2E 24 HETNAM I2E 3-(1,3-benzodioxol-5-yl)propanoic acid FORMUL I2E C10 H10 O4 RESIDUE I2H 50 CONECT N7 3 C6 HN7 HN7A CONECT C6 3 N7 N5 C8 CONECT N5 2 C6 C3 CONECT C3 3 N5 N4 N2 CONECT N4 3 C3 HN4 HN4A CONECT N2 2 C3 C1 CONECT C1 3 N2 C8 H1 CONECT C8 3 C6 C1 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C21 C11 CONECT C21 3 C10 C18 H21 CONECT C18 3 C21 O19 C15 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT C11 3 C10 C12 C27 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C15 3 C18 C12 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C27 4 C11 C28 H27 H27A CONECT C28 4 C27 C14 H28 H28A CONECT C14 4 O13 C28 C24 H14 CONECT C24 4 C14 C26 C25 H24 CONECT C26 4 C24 C25 H26 H26A CONECT C25 4 C24 C26 H25 H25A CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 END HET I2H 50 HETNAM I2H 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman-5-yl]methy HETNAM 2 I2H l]pyrimidine-2,4-diamine FORMUL I2H C19 H24 N4 O3 RESIDUE I2M 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG3 CG2 CG1 CONECT CG3 4 CB HG31 HG32 HG33 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET I2M 25 HETSYN I2M beta-methylisoleucine HETNAM I2M 3-methyl-L-alloisoleucine FORMUL I2M C7 H15 N1 O2 RESIDUE I2O 51 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAG CONECT CAC 3 CAB CAD CAN CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAH CONECT CAF 3 CAA CAE HAF CONECT CAG 4 CAB HAG HAGA HAGB CONECT CAH 3 CAE NAI OAM CONECT NAI 3 CAH CAJ HNAI CONECT CAJ 4 NAI CAK CAL HAJ CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAJ CAK HAL HALA CONECT OAM 1 CAH CONECT CAN 3 CAC CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAT CONECT CAQ 3 CAP CAR CAV CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAN CAR HAS CONECT NAT 3 CAP CAU HNAT CONECT CAU 3 NAT CAV OAW CONECT CAV 4 CAQ CAU CAX CBA CONECT OAW 1 CAU CONECT CAX 4 CAV CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAV CAZ HBA HBAA CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAT 1 NAT CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA END HET I2O 51 HETNAM I2O N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyc HETNAM 2 I2O lopentane-1,3'-indol]-6'-yl)benzamide FORMUL I2O C23 H24 N2 O2 RESIDUE I2P 39 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 P2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 END HET I2P 39 HETSYN I2P D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE HETNAM I2P D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE FORMUL I2P C6 H15 O15 P3 RESIDUE I30 36 CONECT CAA 4 CAP HAA HAAA HAAB CONECT OAB 1 CAQ CONECT OAC 2 CAS HOAC CONECT BRAD 1 CAR CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAH CAR HAG CONECT CAH 3 CAG CAS HAH CONECT CAI 3 CAE CAV HAI CONECT CAJ 3 CAF CAW HAJ CONECT CAK 3 CAR CAT HAK CONECT NAL 2 NAN CAP CONECT NAM 3 CAU CAV HNAM CONECT NAN 3 NAL CAQ HNAN CONECT NAO 2 CAU CAW CONECT CAP 3 CAA NAL CAU CONECT CAQ 3 OAB NAN CAT CONECT CAR 3BRAD CAG CAK CONECT CAS 3 OAC CAH CAT CONECT CAT 3 CAK CAQ CAS CONECT CAU 3 NAM NAO CAP CONECT CAV 3 CAI NAM CAW CONECT CAW 3 CAJ NAO CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAM 1 NAM CONECT HNAN 1 NAN END HET I30 36 HETNAM I30 N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2- HETNAM 2 I30 hydroxybenzohydrazide FORMUL I30 C16 H13 Br1 N4 O2 RESIDUE I31 66 CONECT N1 3 C5 C2 H1 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H3 H4 H5 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H6 H7 H8 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 3 C2 C22 C26 CONECT C56 3 C51 C55 H12 CONECT C55 3 C56 C54 H13 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H14 CONECT C52 3 C51 C53 H15 CONECT C42 3 C41 C43 H16 CONECT C43 3 C42 C44 H17 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H18 CONECT C46 3 C41 C45 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C30 C25 CONECT C30 4 C24 C32 C31 C33 CONECT C32 4 C30 H22 H23 H24 CONECT C31 4 C30 H25 H26 H27 CONECT C25 3 C24 C26 H28 CONECT C26 3 C21 C25 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H29 H30 CONECT C29 4 C28 H31 H32 H33 CONECT C33 4 C30 H34 H35 H36 CONECT H1 1 N1 CONECT H3 1 C57 CONECT H4 1 C57 CONECT H5 1 C57 CONECT H6 1 C47 CONECT H7 1 C47 CONECT H8 1 C47 CONECT H12 1 C56 CONECT H13 1 C55 CONECT H14 1 C53 CONECT H15 1 C52 CONECT H16 1 C42 CONECT H17 1 C43 CONECT H18 1 C45 CONECT H19 1 C46 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C25 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C33 END HET I31 66 HETNAM I31 (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlor HETNAM 2 I31 ophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole FORMUL I31 C29 H32 Cl2 N2 O1 RESIDUE I32 42 CONECT O2 2 C10 H2 CONECT C10 4 O2 C11 C9 H10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C12 HA CONECT C12 4 N2 C15 C13 C14 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 H131 H132 H133 CONECT C9 4 C10 O1 H91C H92C CONECT O1 2 C9 C4 CONECT C4 3 O1 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N1 CONECT C3 3 C4 C8 C2 CONECT N1 3 C8 C1 H1 CONECT C1 3 N1 C2 C16 CONECT C2 3 C3 C1 IAA CONECT C16 2 C1 NAF CONECT C14 4 C12 H141 H142 H143 CONECT IAA 1 C2 CONECT NAF 1 C16 CONECT H2 1 O2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HA 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 N1 END HET I32 42 HETSYN I32 IODOCYANOPINDOLOL HETNAM I32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iod HETNAM 2 I32 o-1H-indole-2-carbonitrile FORMUL I32 C16 H20 I1 N3 O2 RESIDUE I38 22 CONECT S 2 C1 HS CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C51 C6 H5 CONECT C51 4 C5 H511 H512 H513 CONECT C6 3 C5 O62 O61 CONECT O62 1 C6 CONECT O61 2 C6 HO61 CONECT HS 1 S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HO61 1 O61 END HET I38 22 HETNAM I38 N-(3-MERCAPTOPROPANOYL)-D-ALANINE FORMUL I38 C6 H11 N1 O3 S1 RESIDUE I39 39 CONECT O10 1 C9 CONECT C9 3 O10 C4 C11 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 F8 C2 CONECT F8 1 C3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 F7 CONECT F7 1 C1 CONECT C11 3 C9 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 3 C15 O23 C13 CONECT O23 1 N14 CONECT C13 3 N14 C12 C17 CONECT C12 3 C11 C13 N24 CONECT N24 3 C12 HN24 HN2A CONECT C17 3 C13 C22 C18 CONECT C22 3 C17 C25 C21 CONECT C25 4 C22 H25 H25A H25B CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET I39 39 HETNAM I39 [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-di HETNAM 2 I39 fluorophenyl)methanone FORMUL I39 C19 H14 F2 N2 O2 RESIDUE I3A 18 CONECT O 1 C3' CONECT C3' 3 O C3 H3' CONECT C3 3 C3' C2 C9 CONECT C2 3 C3 N H2 CONECT N 3 C2 C8 HN CONECT C8 3 N C9 C7 CONECT C9 3 C3 C8 C4 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT H3' 1 C3' CONECT H2 1 C2 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET I3A 18 HETNAM I3A 1H-INDOLE-3-CARBALDEHYDE FORMUL I3A C9 H7 N1 O1 RESIDUE I3C 20 CONECT I3 1 C6 CONECT I2 1 C4 CONECT I1 1 C2 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT C10 3 C3 O11 O12 CONECT N13 3 C5 HN13 HN1A CONECT C1 3 C6 C2 C7 CONECT C6 3 I3 C1 C5 CONECT C5 3 N13 C6 C4 CONECT C4 3 I2 C5 C3 CONECT C3 3 C10 C4 C2 CONECT C2 3 I1 C1 C3 CONECT C7 3 O8 O9 C1 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT HO9 1 O9 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HO11 1 O11 END HET I3C 20 HETSYN I3C 5-Amino-2,4,6-triiodoisophthalic acid HETNAM I3C 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid FORMUL I3C C8 H4 I3 N1 O4 RESIDUE I3E 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C4 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H10 H13 CONECT C11 4 C10 H11 H11A H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C10 CONECT H14 1 C11 END HET I3E 26 HETSYN I3E 1-(4-ethylphenyl)prop-2-en-1-one, bound form HETNAM I3E 1-(4-ethylphenyl)propan-1-one FORMUL I3E C11 H14 O1 RESIDUE I3K 50 CONECT C19 4 O18 H19 H19A H19B CONECT O18 2 C19 C13 CONECT C13 3 O18 C14 C12 CONECT C14 3 C13 C7 H14 CONECT C12 3 C13 O16 C15 CONECT O16 2 C12 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C15 3 C12 C6 H15 CONECT C6 3 C15 C7 C11 CONECT C7 3 C14 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O20 CONECT O20 2 C11 C21 CONECT C21 3 O20 C22 C24 CONECT C22 3 C21 C2 H22 CONECT C24 3 C21 C23 H24 CONECT C23 3 C24 C1 H23 CONECT C1 3 C23 O5 C2 CONECT O5 2 C1 C4 CONECT C2 3 C22 C1 N3 CONECT N3 2 C2 C4 CONECT C4 3 O5 N3 N25 CONECT N25 3 C4 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL3 C30 CONECT CL3 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET I3K 50 HETNAM I3K N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]- HETNAM 2 I3K 1,3-benzoxazol-2-amine FORMUL I3K C24 H18 Cl1 N3 O4 RESIDUE I3M 3 CONECT I01 1 I02 CONECT I02 2 I01 I03 CONECT I03 1 I02 END HET I3M 3 HETNAM I3M Tri-iodode Anion FORMUL I3M I3 1- RESIDUE I3N 42 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C6 C10 C17 CONECT C10 3 N9 C11 C16 CONECT C11 3 C5 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 O15 CONECT O14 2 C13 HXT CONECT O15 1 C13 CONECT C16 4 C10 H161 H162 H163 CONECT C17 4 N9 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET I3N 42 HETNAM I3N 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID FORMUL I3N C19 H19 N1 O3 RESIDUE I3P 39 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 END HET I3P 39 HETNAM I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE FORMUL I3P C6 H15 O15 P3 RESIDUE I3S 39 CONECT O11 2 P3 H11 CONECT P3 4 O11 O12 O10 O3 CONECT O12 2 P3 H12 CONECT O10 1 P3 CONECT O3 2 P3 C3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 OP2 OP3 OP1 CONECT OP2 1 P1 CONECT OP3 2 P1 HP3 CONECT OP1 2 P1 HP1 CONECT C6 4 C1 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP5 OP6 OP4 CONECT OP5 2 P4 HP5 CONECT OP6 2 P4 HP6 CONECT OP4 1 P4 xxCONECT H11 1 O11 xxCONECT H12 1 O12 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 xxCONECT HP3 1 OP3 xxCONECT HP1 1 OP1 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 xxCONECT HP5 1 OP5 xxCONECT HP6 1 OP6 END HET I3S 39 HETNAM I3S (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL FORMUL I3S C6 H15 O15 P3 RESIDUE I40 42 CONECT C1 4 C2 C10 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C11 H42 H41 CONECT C5 3 C11 C12 N2 CONECT C6 3 C7 C12 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C13 H9 CONECT N1 2 C10 C13 CONECT C10 3 C1 N1 C11 CONECT C11 3 C4 C5 C10 CONECT C12 3 C5 C6 C13 CONECT C13 3 C9 N1 C12 CONECT N2 3 C5 C14 H2N1 CONECT I1 1 C17 CONECT C14 4 N2 C15 H142 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 I1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2N1 1 N2 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET I40 42 HETNAM I40 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE FORMUL I40 C20 H19 I1 N2 RESIDUE I41 49 CONECT O04 1 C03 CONECT C03 3 O04 O02 C05 CONECT O02 2 C03 C01 CONECT C01 4 O02 H011 H012 H013 CONECT C05 4 C03 C06 N12 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 H10 CONECT N11 3 C07 C10 H11 CONECT N12 3 C05 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H151 H152 CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT C21 4 N16 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H05 1 C05 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H12 1 N12 CONECT H08 1 C08 CONECT H11 1 N11 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H19 1 O19 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET I41 49 HETSYN I41 COMPOUND 41367 HETNAM I41 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPA HETNAM 2 I41 N-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC HETNAM 3 I41 ACID FORMUL I41 C18 H22 N4 O5 RESIDUE I42 6 CONECT V 4 OV1 OV2 OV3 OV4 CONECT OV1 1 V CONECT OV2 1 V CONECT OV3 1 V CONECT OV4 2 V HV4 CONECT HV4 1 OV4 END HET I42 6 HETSYN I42 VANADATE HETNAM I42 HYDROXY(DIOXIDO)OXOVANADIUM FORMUL I42 H1 O4 V1 2- RESIDUE I43 33 CONECT N1 3 C01 C1 C5 CONECT C01 4 N1 H1 H2 H3 CONECT O1 1 C1 CONECT O2 2 C02 C2 CONECT C02 4 O2 H4 H5 H6 CONECT N2 2 C1 C2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H7 H8 H9 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H10 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 O3 H13 H14 CONECT C14 4 C12 O4 H15 H16 CONECT O3 2 C13 H17 CONECT O4 2 C14 H18 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C02 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 O3 CONECT H18 1 O4 END HET I43 33 HETNAM I43 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy HETNAM 2 I43 -1,5-dimethylpyrimidin-2(1H)-one FORMUL I43 C11 H16 N2 O4 RESIDUE I45 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 BR23 CONECT C11 3 C10 N12 O24 CONECT N12 3 C11 C13 C15 CONECT C13 3 N12 C14 C25 CONECT C14 3 C9 C13 H14 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C30 CONECT F21 1 C2 CONECT F22 1 C4 CONECT BR23 1 C10 CONECT O24 1 C11 CONECT C25 4 C13 H25 H25A H25B CONECT C26 3 C17 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 H29 H29A H29B CONECT C30 4 C20 H30 H30A H30B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET I45 49 HETNAM I45 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopy HETNAM 2 I45 ridin-1(2H)-yl}-N,4-dimethylbenzamide FORMUL I45 C22 H19 Br1 F2 N2 O3 RESIDUE I46 28 CONECT C1 3 C3 C9 H1 CONECT C2 3 C4 C9 H2 CONECT C3 3 C1 C10 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 N16 H6 CONECT C7 3 C11 C12 H7 CONECT C8 3 C13 N15 H8 CONECT C9 3 C1 C2 C13 CONECT C10 3 C3 C4 F18 CONECT C11 3 C5 C7 C14 CONECT C12 3 C7 N16 F19 CONECT C13 3 C8 C9 C14 CONECT C14 3 C11 C13 N17 CONECT N15 3 C8 N17 HN15 CONECT N16 2 C6 C12 CONECT N17 2 C14 N15 CONECT F18 1 C10 CONECT F19 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN15 1 N15 END HET I46 28 HETNAM I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine FORMUL I46 C14 H9 F2 N3 RESIDUE I47 48 CONECT C1 3 N2 C5 C6 CONECT N2 3 C1 N3 HN2 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 C8 CONECT C5 3 C1 C4 C7 CONECT C6 3 C1 C9 C13 CONECT C7 3 C5 C14 N18 CONECT C8 4 C4 C19 C23 H8 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL24 CONECT C12 3 C11 C13 H12 CONECT C13 3 C6 C12 H13 CONECT C14 3 C7 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C7 C17 CONECT C19 4 C8 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C8 C22 H23 H23A CONECT CL24 1 C11 CONECT C25 3 N21 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT HN2 1 N2 END HET I47 48 HETNAM I47 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3- HETNAM 2 I47 yl]piperidin-1-yl}-2-oxoethanol FORMUL I47 C20 H20 Cl1 N5 O2 RESIDUE I48 49 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 NA1 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT NA1 3 C4 CA2 HA1 CONECT CA2 4 NA1 CA3 HA21 HA22 CONECT CA3 4 CA2 OA4 HA31 HA32 CONECT OA4 2 CA3 C21 CONECT C21 3 OA4 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 NB1 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 H271 H272 H273 CONECT NB1 3 C23 SB2 HB1 CONECT SB2 4 NB1 OBA OBB C31 CONECT OBA 1 SB2 CONECT OBB 1 SB2 CONECT C31 3 SB2 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 NA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HB1 1 NB1 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET I48 49 HETNAM I48 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BE HETNAM 2 I48 NZENESULFONAMIDE FORMUL I48 C20 H22 N3 O3 S1 1+ RESIDUE I4A 49 CONECT O27 2 C25 HO27 CONECT C25 3 O27 O26 C4 CONECT O26 1 C25 CONECT C4 3 C25 C6 C1 CONECT C6 3 C4 C7 N5 CONECT C7 3 C6 C9 C3 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C12 H10 H10A CONECT C12 4 C10 C14 H12 H12A CONECT C14 4 C12 C13 H14 H14A CONECT C13 4 C14 C11 H13 H13A CONECT C11 4 C13 C8 H11 H11A CONECT C8 3 C9 C11 N5 CONECT C3 3 C7 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C4 C2 H1 CONECT N5 3 C6 C8 C15 CONECT C15 4 N5 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C22 C19 CONECT C22 3 C18 N24 O23 CONECT N24 3 C22 HN24 HN2A CONECT O23 1 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO27 1 O27 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET I4A 49 HETNAM I4A 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[ HETNAM 2 I4A b]indole-4-carboxylic acid FORMUL I4A C22 H22 N2 O3 RESIDUE I4B 24 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C4' 4 C2' H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET I4B 24 HETNAM I4B ISOBUTYLBENZENE FORMUL I4B C10 H14 RESIDUE I4C 29 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 H42 CONECT O43 2 P4 H43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 xxCONECT H42 1 O42 xxCONECT H43 1 O43 END HET I4C 29 HETNAM I4C D-MYO-INOSITOL-4-PHOSPHATE FORMUL I4C C6 H13 O9 P1 RESIDUE I4D 29 CONECT O5 2 C5 H5 CONECT C5 4 O5 C6 C4 HA CONECT C6 4 C5 O6 C1 H6 CONECT O6 2 C6 HB CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O43 O42 O41 CONECT O43 2 P4 H43 CONECT O42 1 P4 CONECT O41 2 P4 H41 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT C1 4 C6 C2 O1 H1 CONECT O1 2 C1 HE CONECT H5 1 O5 CONECT HA 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HB 1 O6 CONECT H1 1 C1 CONECT H3 1 C3 xxCONECT H43 1 O43 xxCONECT H41 1 O41 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT HE 1 O1 END HET I4D 29 HETNAM I4D D-MYO-INOSITOL-4-PHOSPHATE FORMUL I4D C6 H13 O9 P1 RESIDUE I4I 70 CONECT C 3 O CA NAV CONECT N 3 CA CAY HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAD 4 CBH HAD HADA HADB CONECT OAE 1 CAY CONECT OAG 1 CBA CONECT OAH 1 CBB CONECT OAI 2 CBD HOAI CONECT OAJ 2 CBI HOAJ CONECT CAK 3 CAM CAO HAK CONECT CAL 3 CAN CAP HAL CONECT CAM 3 CAK NAS HAM CONECT CAN 3 CAL NAT HAN CONECT CAO 3 CAK CBC HAO CONECT CAP 3 CAL CBD HAP CONECT CAQ 3 NAS CBC HAQ CONECT CAR 4 CBC CBJ HAR HARA CONECT NAS 2 CAM CAQ CONECT NAT 2 CAN CBE CONECT NAV 3 C CBJ HNAV CONECT OAX 2 CBA CBL CONECT CAY 3 N OAE CBE CONECT CBA 3 OAG OAX CBH CONECT CBB 3 OAH CBL OG1 CONECT CBC 3 CAO CAQ CAR CONECT CBD 3 OAI CAP CBE CONECT CBE 3 NAT CAY CBD CONECT CBF 4 CAA CAB CBL HBF CONECT CBH 4 CAD CBA CBI HBH CONECT CBI 4 OAJ CBH CBJ HBI CONECT CBJ 4 CAR NAV CBI HBJ CONECT CBL 4 OAX CBB CBF HBL CONECT OG1 2 CB CBB CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET I4I 70 HETNAM I4I 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dime HETNAM 2 I4I thyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethy HETNAM 3 I4I l)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxam HETNAM 4 I4I ide FORMUL I4I C26 H32 N4 O8 RESIDUE I4P 44 CONECT O41 2 P1 H41 CONECT P1 4 O41 O21 O31 O11 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O11 2 P1 C1 CONECT C1 4 O11 C2 C6 H1 CONECT C2 4 C1 O16 C3 H2 CONECT O16 2 C2 H16 CONECT C3 4 C2 O15 C4 H3 CONECT O15 2 C3 P5 CONECT P5 4 O15 O45 O25 O35 CONECT O45 1 P5 CONECT O25 2 P5 H25 CONECT O35 2 P5 H35 CONECT C4 4 C3 O14 C5 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O44 O24 O34 CONECT O44 2 P4 H44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT C5 4 C4 O13 C6 H5 CONECT O13 2 C5 H13 CONECT C6 4 C1 C5 O12 H6 CONECT O12 2 C6 P2 CONECT P2 4 O12 O42 O22 O32 CONECT O42 2 P2 H42 CONECT O22 2 P2 H22 CONECT O32 1 P2 xxCONECT H41 1 O41 xxCONECT H31 1 O31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 O16 CONECT H3 1 C3 xxCONECT H25 1 O25 xxCONECT H35 1 O35 CONECT H4 1 C4 xxCONECT H44 1 O44 xxCONECT H34 1 O34 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 xxCONECT H42 1 O42 xxCONECT H22 1 O22 END HET I4P 44 HETNAM I4P (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE FORMUL I4P C6 H16 O18 P4 RESIDUE I50 51 CONECT C1 3 N2 N3 N4 CONECT O5 2 N4 C6 CONECT C7 4 C6 N8 H71 H72 CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 F19 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C21 4 C24 N20 H211 H212 CONECT C24 4 C21 C25 F31 F32 CONECT C27 3 C26 C28 H27 CONECT C30 3 C25 C29 H30 CONECT N2 2 C1 HN2 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 O5 HN4 CONECT C6 4 O5 C7 H61 H62 CONECT N8 3 C7 C9 HN8 CONECT O10 1 C9 CONECT C17 3 C12 C16 CL18 CONECT CL18 1 C17 CONECT F19 1 C13 CONECT N20 3 C14 C21 HN20 CONECT C25 3 C24 C30 C26 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C30 C28 H29 CONECT F31 1 C24 CONECT F32 1 C24 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H27 1 C27 CONECT H30 1 C30 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN8 1 N8 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 END HET I50 51 HETNAM I50 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro HETNAM 2 I50 -3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}a HETNAM 3 I50 cetamide FORMUL I50 C19 H21 Cl1 F3 N5 O2 RESIDUE I51 27 CONECT N1 3 C1 C5 H1 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H3 H4 H5 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H6 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 O3 H7 H8 CONECT C14 4 C12 O4 H9 H10 CONECT O3 2 C13 H11 CONECT O4 2 C14 H12 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 O3 CONECT H12 1 O4 END HET I51 27 HETNAM I51 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylp HETNAM 2 I51 yrimidine-2,4(1H,3H)-dione FORMUL I51 C9 H12 N2 O4 RESIDUE I52 82 CONECT C38 4 C39 C37 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C37 4 C38 C36 H371 H372 CONECT C35 4 C36 C32 H351 H352 CONECT C36 4 C37 C35 H361 H362 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT N8 3 C7 C9 C13 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 N8 C10 H91 H92 CONECT C13 4 N8 C12 H131 H132 CONECT O11 2 C12 C10 CONECT C12 4 C13 O11 H121 H122 CONECT C10 4 C9 O11 H101 H102 CONECT C31 3 C30 C32 H31 CONECT C23 4 C25 C24 C4 H23 CONECT O26 1 C3 CONECT C4 4 C23 N5 C3 H4 CONECT C6 4 C7 N5 H61 H62 CONECT S14 4 N5 O21 C15 O22 CONECT N5 3 C4 C6 S14 CONECT C3 3 O26 C4 N2 CONECT O1 2 N2 H1 CONECT N2 3 C3 O1 H2 CONECT O21 1 S14 CONECT O41 1 C28 CONECT C28 3 O41 N27 C29 CONECT N27 3 C28 C18 H27 CONECT C29 3 C28 C34 C30 CONECT C33 3 C34 C32 H33 CONECT C34 3 C29 C33 H34 CONECT C30 3 C31 C29 H30 CONECT C32 3 C35 C31 C33 CONECT C16 3 C15 C17 H16 CONECT C18 3 N27 C17 C19 CONECT C15 3 S14 C16 C20 CONECT O22 1 S14 CONECT C20 3 C15 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C20 H19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 O1 CONECT H2 1 N2 CONECT H27 1 N27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H30 1 C30 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET I52 82 HETSYN I52 SC-74020 HETNAM I52 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN HETNAM 2 I52 -4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE FORMUL I52 C29 H42 N4 O6 S1 RESIDUE I58 30 CONECT N 3 CA H H2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB F CD HG CONECT F 1 CG CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT CX 3 NZ NX CT CONECT NX 2 CX HNX CONECT CT 4 CX HT1 HT2 HT3 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HNX 1 NX CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT END HET I58 30 HETNAM I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE FORMUL I58 C8 H16 F1 N3 O2 RESIDUE I59 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C10 O12 P13 H11 CONECT O12 2 C11 H12 CONECT P13 4 C11 O15 O16 O17 CONECT O15 1 P13 CONECT O16 2 P13 H16 CONECT O17 2 P13 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 O12 xxCONECT H16 1 O16 xxCONECT H17 1 O17 END HET I59 27 HETSYN I59 DPI59 HETNAM I59 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID FORMUL I59 C11 H11 O4 P1 RESIDUE I5A 29 CONECT I 1 C5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 I C4' H5' H5'A CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET I5A 29 HETNAM I5A 5'-deoxy-5'-iodocytidine FORMUL I5A C9 H12 I1 N3 O4 RESIDUE I5C 34 CONECT I 1 C5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 I C6 C4 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET I5C 34 HETNAM I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL I5C C9 H13 I1 N3 O7 P1 RESIDUE I5I 26 CONECT C1 3 C2 C6 N15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 3 C8 N11 N14 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 2 C10 C13 CONECT N15 2 C1 C16 CONECT C16 2 N15 S17 CONECT S17 1 C16 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET I5I 26 HETSYN I5I 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran HETNAM I5I 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-i HETNAM 2 I5I midazole FORMUL I5I C12 H9 N3 O1 S1 RESIDUE I5P 49 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 P1 CONECT P1 4 O11 O21 O31 O41 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O41 2 P1 H41 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 1 P3 CONECT O33 2 P3 H33 CONECT O43 2 P3 H43 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O34 O44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT O44 2 P4 H44 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 1 P5 CONECT O35 2 P5 H35 CONECT O45 2 P5 H45 CONECT O16 2 C6 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT H31 1 O31 xxCONECT H41 1 O41 xxCONECT H32 1 O32 xxCONECT H42 1 O42 xxCONECT H33 1 O33 xxCONECT H43 1 O43 xxCONECT H34 1 O34 xxCONECT H44 1 O44 xxCONECT H35 1 O35 xxCONECT H45 1 O45 CONECT H16 1 O16 END HET I5P 49 HETNAM I5P INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE FORMUL I5P C6 H17 O21 P5 RESIDUE I5R 35 CONECT O 1 C CONECT C 3 O NAL CA CONECT NAL 3 C CAR H1 CONECT CAR 3 NAL NAK CAQ CONECT NAK 2 CAR CAE CONECT CAE 3 NAK CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAQ H4 CONECT CAQ 3 CAR CAF N CONECT N 3 CAQ CA H5 CONECT CA 4 C N CB H6 CONECT CB 4 CA CG H7 H8 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 H9 CONECT CZ3 3 CE3 CH2 H10 CONECT CH2 3 CZ3 CZ2 H11 CONECT CZ2 3 CH2 CE2 H12 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 H13 CONECT CD1 3 CG NE1 H14 CONECT H1 1 NAL CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CE3 CONECT H10 1 CZ3 CONECT H11 1 CH2 CONECT H12 1 CZ2 CONECT H13 1 NE1 CONECT H14 1 CD1 END HET I5R 35 HETNAM I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]py HETNAM 2 I5R razin-3(2H)-one FORMUL I5R C16 H14 N4 O1 RESIDUE I5S 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C29 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8C1 H8C2 CONECT C9 4 C8 N10 H9C1 H9C2 CONECT N10 3 C9 C13 H10 CONECT C13 4 N10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 S16 H15 CONECT S16 4 N15 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT C29 3 C5 C30 H29 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET I5S 50 HETNAM I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)E HETNAM 2 I5S THYLAMINO)ETHYL)AMIDE FORMUL I5S C20 H22 Cl1 N3 O3 S1 RESIDUE I63 83 CONECT O42 2 C40 H1 CONECT C40 3 O42 O41 C39 CONECT O41 1 C40 CONECT C39 4 C40 O38 H2 H3 CONECT O38 2 C39 C26 CONECT C26 3 O38 C25 C27 CONECT C25 3 C26 C24 H4 CONECT C27 3 C26 C28 H5 CONECT C28 3 C27 C29 H6 CONECT C29 3 C28 C24 H7 CONECT C24 3 C25 C29 C15 CONECT C15 4 C24 C16 O1 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H13 CONECT C22 3 C23 C21 H14 CONECT C21 3 C22 O34 C20 CONECT O34 2 C21 C35 CONECT C35 4 O34 H15 H16 H17 CONECT C20 3 C21 O36 C19 CONECT O36 2 C20 C37 CONECT C37 4 O36 H18 H19 H20 CONECT C19 3 C18 C20 H21 CONECT O1 2 C15 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N7 C3 H22 CONECT N7 3 C2 C6 C8 CONECT C6 4 N7 C5 H23 H24 CONECT C5 4 C6 C4 H25 H26 CONECT C4 4 C5 C3 H27 H28 CONECT C3 4 C2 C4 H29 H30 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C13 C14 C11 CONECT C13 4 C10 H31 H32 H33 CONECT C14 4 C10 H34 H35 H36 CONECT C11 4 C10 C12 H37 H38 CONECT C12 4 C11 H39 H40 H41 CONECT H1 1 O42 CONECT H2 1 C39 CONECT H3 1 C39 CONECT H4 1 C25 CONECT H5 1 C27 CONECT H6 1 C28 CONECT H7 1 C29 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C23 CONECT H14 1 C22 CONECT H15 1 C35 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C37 CONECT H19 1 C37 CONECT H20 1 C37 CONECT H21 1 C19 CONECT H22 1 C2 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C5 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C13 CONECT H34 1 C14 CONECT H35 1 C14 CONECT H36 1 C14 CONECT H37 1 C11 CONECT H38 1 C11 CONECT H39 1 C12 CONECT H40 1 C12 CONECT H41 1 C12 END HET I63 83 HETNAM I63 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimet HETNAM 2 I63 hyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]p HETNAM 3 I63 henoxy}acetic acid FORMUL I63 C32 H41 N1 O9 RESIDUE I6P 54 CONECT O44 1 P4 CONECT P4 4 O44 O24 O34 O14 CONECT O24 2 P4 H24 CONECT O34 2 P4 H34 CONECT O14 2 P4 C4 CONECT C4 4 O14 C3 C5 H4 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 2 P3 H43 CONECT O33 1 P3 CONECT O23 2 P3 H23 CONECT C5 4 C4 O15 C6 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 2 P5 H45 CONECT O35 1 P5 CONECT O25 2 P5 H25 CONECT C6 4 C5 O16 C1 H6 CONECT O16 2 C6 P6 CONECT P6 4 O16 O46 O36 O26 CONECT O46 2 P6 H46 CONECT O36 2 P6 H36 CONECT O26 1 P6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 2 P1 H41 CONECT O31 1 P1 CONECT O21 2 P1 H21 CONECT C2 4 C3 C1 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 xxCONECT H24 1 O24 xxCONECT H34 1 O34 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 xxCONECT H43 1 O43 xxCONECT H23 1 O23 CONECT H6 1 C6 xxCONECT H45 1 O45 xxCONECT H25 1 O25 CONECT H1 1 C1 xxCONECT H46 1 O46 xxCONECT H36 1 O36 xxCONECT H41 1 O41 xxCONECT H21 1 O21 xxCONECT H32 1 O32 xxCONECT H42 1 O42 END HET I6P 54 HETSYN I6P MYO-INOSITOL HEXAKISPHOSPHATE HETNAM I6P INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE FORMUL I6P C6 H18 O24 P6 RESIDUE I6X 61 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 N3 C7 O9 CONECT O9 1 C8 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 C12 N19 C22 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 N19 N20 CONECT N19 2 C11 C18 CONECT N20 3 C18 H201 H202 CONECT F21 1 C16 CONECT C22 3 C11 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H27 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H33 CONECT C34 2 C30 C35 CONECT C35 2 C34 C36 CONECT C36 4 C35 H361 H362 H363 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET I6X 61 HETNAM I6X 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin- HETNAM 2 I6X 3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin- HETNAM 3 I6X 2(1H)-one FORMUL I6X C30 H25 F1 N4 O1 RESIDUE I75 22 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 4 CAI HAB HABA HABB CONECT OAC 1 CAI CONECT OAD 2 CAJ HOAD CONECT CAE 3 CAF CAJ HAE CONECT CAF 3 CAE CAK HAF CONECT CAG 3 CAK CAL HAG CONECT OAH 2 CAA CAL CONECT CAI 3 CAB OAC CAK CONECT CAJ 3 OAD CAE CAL CONECT CAK 3 CAF CAG CAI CONECT CAL 3 CAG OAH CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET I75 22 HETNAM I75 1-(4-hydroxy-3-methoxyphenyl)ethanone FORMUL I75 C9 H10 O3 RESIDUE I76 54 CONECT CAA 4 CBE H1 H2 H3 CONECT CBE 4 CAA CAB NBF H4 CONECT CAB 4 CBE H5 H6 H7 CONECT NBF 3 CBE NAS C4 CONECT NAS 2 NBF CAZ CONECT C4 3 NBF N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H9 H10 CONECT C5 3 C4 C6 CAZ CONECT CAZ 3 NAS C5 CAY CONECT CAY 3 CAZ CAO CAI CONECT CAO 3 CAY CBB H11 CONECT CAI 3 CAY CAK H12 CONECT CAK 3 CAI CBA H13 CONECT CBA 3 CAK CAN CBB CONECT CAN 3 CBA CAW H14 CONECT CBB 3 CAO CBA CAJ CONECT CAJ 3 CBB CAH H15 CONECT CAH 3 CAJ CAW H16 CONECT CAW 3 CAN CAH OAT CONECT OAT 2 CAW CAP CONECT CAP 4 OAT CAV H17 H18 CONECT CAV 3 CAP CAM CAG CONECT CAM 3 CAV CAU H19 CONECT CAU 3 CAM CLD CAF CONECT CLD 1 CAU CONECT CAF 3 CAU CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CAV CAE H22 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CBE CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 C2 CONECT H9 1 NAC CONECT H10 1 NAC CONECT H11 1 CAO CONECT H12 1 CAI CONECT H13 1 CAK CONECT H14 1 CAN CONECT H15 1 CAJ CONECT H16 1 CAH CONECT H17 1 CAP CONECT H18 1 CAP CONECT H19 1 CAM CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG END HET I76 54 HETNAM I76 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2- HETNAM 2 I76 yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL I76 C25 H22 Cl1 N5 O1 RESIDUE I7A 22 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT S2 4 O3 O4 N2 C3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 HN21 HN22 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 S2 C2 C4 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C4 CONECT CL2 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H6 1 C6 END HET I7A 22 HETNAM I7A 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE FORMUL I7A C6 H6 Cl2 N2 O4 S2 RESIDUE I7B 24 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 S1 CONECT C6 3 C1 C5 N3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 CL1 CONECT C3 3 C2 C4 S2 CONECT S1 4 C1 N1 O2 O1 CONECT N1 3 S1 HN11 HN12 CONECT O2 1 S1 CONECT O1 1 S1 CONECT S2 4 C3 N2 O3 O4 CONECT N2 3 S2 HN21 HN22 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 C6 HN31 HN32 CONECT CL1 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET I7B 24 HETNAM I7B 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE FORMUL I7B C6 H8 Cl1 N3 O4 S2 RESIDUE I7C 27 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 S1 CONECT C6 3 C1 C5 N3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 S2 CONECT S1 4 C1 N1 O1 O2 CONECT N1 3 S1 HN11 HN12 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 C3 N2 O3 O4 CONECT N2 3 S2 HN21 HN22 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 C6 HN31 HN32 CONECT C7 4 C4 F1 F2 F3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET I7C 27 HETNAM I7C 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE FORMUL I7C C7 H8 F3 N3 O4 S2 RESIDUE I7P 59 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 PA5 CONECT O16 2 C6 PA6 CONECT O21 2 PA1 HO21 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 PA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O35 2 PA5 HO35 CONECT O36 2 PA6 HO36 CONECT O41 1 PA1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PA5 PB5 CONECT O46 1 PA6 CONECT O55 2 PB5 HO55 CONECT O65 2 PB5 HO65 CONECT O75 1 PB5 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT PA5 4 O15 O25 O35 O45 CONECT PA6 4 O16 O26 O36 O46 CONECT PB5 4 O45 O55 O65 O75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO21 1 O21 xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 xxCONECT HO24 1 O24 xxCONECT HO26 1 O26 xxCONECT HO31 1 O31 xxCONECT HO35 1 O35 xxCONECT HO36 1 O36 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO44 1 O44 xxCONECT HO55 1 O55 xxCONECT HO65 1 O65 END HET I7P 59 HETSYN I7P 1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphospha HETSYN 2 I7P te HETNAM I7P (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyc HETNAM 2 I7P lohexyl trihydrogen diphosphate FORMUL I7P C6 H19 O27 P7 RESIDUE I7T 52 CONECT O12 2 C12 H12 CONECT C12 3 O12 C1B C1C CONECT C1B 3 C12 C11 C5A CONECT C11 3 C1B O11 C1A CONECT O11 1 C11 CONECT C1A 3 C11 C10 C61 CONECT C10 3 C1A O10 C9 CONECT O10 2 C10 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 I7 CONECT C61 3 C1A C7 C6 CONECT C6 4 C61 C5A H61C H62C CONECT C5 4 C41 C5A H51C H52C CONECT C1C 4 C12 C1 O1C C41 CONECT C1 3 C1C O1 C2 CONECT O1 1 C1 CONECT O1C 2 C1C H1C CONECT C41 4 C5 C1C C4 H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT C5A 4 C1B C6 C5 H5A CONECT O21 1 C21 CONECT I7 1 C7 CONECT N21 3 C21 H211 H212 CONECT H12 1 O12 CONECT H5A 1 C5A CONECT H10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41 1 C41 CONECT H1C 1 O1C CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 END HET I7T 52 HETNAM I7T 7-IODOTETRACYCLINE FORMUL I7T C21 H21 I1 N2 O7 RESIDUE I84 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 C15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C2 H111 H112 H113 CONECT C15 4 C3 C16 H151 H152 CONECT C16 3 C15 N19 O21 CONECT N19 3 C16 C20 H19 CONECT C20 3 N19 C22 C26 CONECT O21 1 C16 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 C33 CONECT C24 3 C23 C25 S37 CONECT C25 3 C24 C26 C29 CONECT C26 3 C20 C25 H26 CONECT C29 4 C25 H291 H292 H293 CONECT C33 4 C23 H331 H332 H333 CONECT S37 4 C24 N38 O45 O46 CONECT N38 3 S37 C39 H38 CONECT C39 4 N38 C40 H391 H392 CONECT C40 3 C39 O43 O44 CONECT O43 2 C40 H43 CONECT O44 1 C40 CONECT O45 1 S37 CONECT O46 1 S37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 N19 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H38 1 N38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 O43 END HET I84 49 HETSYN I84 INHIBITOR IDD 384 HETNAM I84 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL HETNAM 2 I84 ]-GLYCINE FORMUL I84 C19 H22 N2 O5 S1 RESIDUE I85 56 CONECT N1 3 C21 C23 HN1 CONECT N2 3 C3 C12 HN2 CONECT C3 4 N2 C11 H3 H3A CONECT C4 3 C18 C21 H4 CONECT N5 2 C20 C21 CONECT N6 3 C14 C17 HN6 CONECT C7 4 C10 C12 C14 C22 CONECT N8 3 C9 C22 HN8 CONECT C9 3 N8 O13 C15 CONECT C10 4 C7 C11 H10 H10A CONECT C11 4 C3 C10 H11 H11A CONECT C12 4 N2 C7 H12 H12A CONECT O13 1 C9 CONECT C14 3 N6 C7 C15 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 N6 C16 C18 CONECT C18 3 C4 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N5 C19 H20 CONECT C21 3 N1 C4 N5 CONECT C22 4 C7 N8 H22 H22A CONECT C23 3 N1 C24 O30 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C24 C28 H29 CONECT O30 1 C23 CONECT C31 4 C28 F32 F33 F34 CONECT F32 1 C31 CONECT F33 1 C31 CONECT F34 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET I85 56 HETNAM I85 N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidin HETNAM 2 I85 e-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(tr HETNAM 3 I85 ifluoromethyl)benzamide FORMUL I85 C24 H22 F3 N5 O2 RESIDUE I8P 64 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 PA5 CONECT O16 2 C6 PA6 CONECT O21 1 PA1 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 PA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O35 2 PA5 HO35 CONECT O36 2 PA6 HO36 CONECT O41 2 PA1 PB1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PA5 PB5 CONECT O46 1 PA6 CONECT O51 2 PB1 HO51 CONECT O55 1 PB5 CONECT O61 1 PB1 CONECT O65 2 PB5 HO65 CONECT O71 2 PB1 HO71 CONECT O75 2 PB5 HO75 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT PA5 4 O15 O25 O35 O45 CONECT PA6 4 O16 O26 O36 O46 CONECT PB1 4 O41 O51 O61 O71 CONECT PB5 4 O45 O55 O65 O75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 xxCONECT HO24 1 O24 xxCONECT HO26 1 O26 xxCONECT HO31 1 O31 xxCONECT HO35 1 O35 xxCONECT HO36 1 O36 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO44 1 O44 xxCONECT HO51 1 O51 xxCONECT HO65 1 O65 xxCONECT HO71 1 O71 xxCONECT HO75 1 O75 END HET I8P 64 HETSYN I8P 1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphos HETSYN 2 I8P phate HETNAM I8P (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohex HETNAM 2 I8P ane-1,3-diyl bis[trihydrogen (diphosphate)] FORMUL I8P C6 H20 O30 P8 RESIDUE I92 22 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 BR15 CONECT BR15 1 C14 CONECT HO01 1 O01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET I92 22 HETNAM I92 4-(2-bromophenyl)-2,4-dioxobutanoic acid FORMUL I92 C10 H7 Br1 O4 RESIDUE I93 25 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C16 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 F06 C07 CONECT F06 1 C05 CONECT C07 3 C05 C08 C16 CONECT C08 3 C07 O09 C10 CONECT O09 1 C08 CONECT C10 4 C08 C11 H10 H10A CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 O14 O15 CONECT O14 2 C13 HO14 CONECT O15 1 C13 CONECT C16 3 C02 C07 CL17 CONECT CL17 1 C16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO14 1 O14 END HET I93 25 HETNAM I93 4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic HETNAM 2 I93 acid FORMUL I93 C11 H8 Cl1 F1 O4 RESIDUE I96 40 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 C7 HN3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 4 C2 C10 C11 H6 CONECT C7 3 N3 N12 N13 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 4 C6 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT N12 2 C7 C14 CONECT N13 3 C7 N15 HN13 CONECT C14 3 N12 N15 S16 CONECT N15 2 N13 C14 CONECT S16 2 C14 C17 CONECT C17 4 S16 C18 H171 H172 CONECT C18 3 C17 C19 S20 CONECT C19 3 C18 C21 H19 CONECT S20 2 C18 C22 CONECT C21 3 C19 C22 H21 CONECT C22 3 S20 C21 H22 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN13 1 N13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET I96 40 HETNAM I96 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2, HETNAM 2 I96 4-TRIAZOL-5-AMINE FORMUL I96 C16 H18 N4 S2 RESIDUE IA 56 CONECT C 3 C2 C4 H CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 I CONECT C5 3 C1 C4 H5 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 3 C6 C7 HN1 CONECT N2 2 C6 C8 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N6 CONECT C19 3 C14 C18 H19 CONECT N3 3 C13 C14 HN3 CONECT N4 2 C13 C15 CONECT N6 3 C18 C20 C23 CONECT N7 4 C21 C22 C24 HN7 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 N7 C20 H211 H212 CONECT C22 4 N7 C23 H221 H222 CONECT C23 4 N6 C22 H231 H232 CONECT C24 4 N7 H241 H242 H243 CONECT I 1 C4 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET IA 56 HETNAM IA 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BE HETNAM 2 IA NZIMIDAZOLE FORMUL IA C25 H24 I1 N6 1+ RESIDUE IA2 21 CONECT CL18 1 C10 CONECT C10 3CL18 C9 N1 CONECT C9 3 C10 CL17 C8 CONECT CL17 1 C9 CONECT C8 3 C9 CL16 C7 CONECT CL16 1 C8 CONECT C7 3 C8 C4 N1 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL13 C1 CONECT CL13 1 C6 CONECT C3 3 C4 C2 O12 CONECT C2 3 C3 CL14 C1 CONECT N1 3 C10 C7 H1 CONECT CL14 1 C2 CONECT C1 3 C6 C2 HA CONECT O12 2 C3 H12 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H12 1 O12 CONECT HA 1 C1 END HET IA2 21 HETNAM IA2 2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL FORMUL IA2 C10 H4 Cl5 N1 O1 RESIDUE IA9 48 CONECT CLG 1 CAX CONECT CAX 3 CLG CAS CAW CONECT CAS 3 CAX CAA CAT CONECT CAA 4 CAS H1 H2 H3 CONECT CAT 3 CAS FAF CAH CONECT FAF 1 CAT CONECT CAH 3 CAT CAJ H4 CONECT CAJ 3 CAH CAW H5 CONECT CAW 3 CAX CAJ CAR CONECT CAR 3 CAW OAC NAQ CONECT OAC 1 CAR CONECT NAQ 3 CAR CAV H6 CONECT CAV 3 NAQ CAL CAY CONECT CAL 3 CAV CAU H7 CONECT CAU 3 CAL NBB CAI CONECT NBB 3 CAU OAE OAD CONECT OAE 1 NBB CONECT OAD 1 NBB CONECT CAI 3 CAU CAK H8 CONECT CAK 3 CAI CAY H9 CONECT CAY 3 CAV CAK NBA CONECT NBA 3 CAY CAO CAP CONECT CAO 4 NBA CAM H10 H11 CONECT CAM 4 CAO NAZ H12 H13 CONECT NAZ 3 CAM CAB CAN CONECT CAB 4 NAZ H15 H16 H17 CONECT CAN 4 NAZ CAP H18 H19 CONECT CAP 4 NBA CAN H20 H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAJ CONECT H6 1 NAQ CONECT H7 1 CAL CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAM CONECT H13 1 CAM CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAP CONECT H21 1 CAP END HET IA9 48 HETNAM IA9 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl HETNAM 2 IA9 )-5-nitrophenyl]benzamide FORMUL IA9 C19 H20 Cl1 F1 N4 O3 RESIDUE IAA 38 CONECT O4 2 C18 HO4 CONECT C18 3 O4 O3 C17 CONECT O3 1 C18 CONECT C17 4 C18 O2 H171 H172 CONECT O2 2 C17 N3 CONECT N3 2 O2 C10 CONECT C10 3 N3 C9 C12 CONECT C9 3 C10 C8 N2 CONECT C8 3 C9 C7 C6 CONECT C7 3 C8 O1 N1 CONECT O1 1 C7 CONECT N1 2 C7 C1 CONECT C1 3 N1 C2 C6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C1 C5 CONECT N2 2 C9 C11 CONECT C11 3 N2 C16 C12 CONECT C16 4 C11 C15 H161 H162 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C11 C13 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET IAA 38 HETSYN IAA 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE- HETSYN 2 IAA 3'-YLIDENE]-AMINOOXY}-ACETATE HETNAM IAA ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE HETNAM 2 IAA ]AMINO}OXY)ACETIC ACID FORMUL IAA C18 H13 N3 O4 RESIDUE IAB 87 CONECT C1X 4 C2X O1X O5X H1X CONECT C2X 4 C1X C3X O2X H2X CONECT C3X 4 C2X C4X O3X H3X CONECT C4X 4 C3X C5X O4X H4X CONECT C5X 4 C4X C6X O5X H5X CONECT C6X 4 C5X O6X H6X1 H6X2 CONECT O1X 2 C1X C6W CONECT O2X 2 C2X H5 CONECT O3X 2 C3X H4 CONECT O4X 2 C4X C1Y CONECT O5X 2 C1X C5X CONECT O6X 2 C6X H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y O2Y H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT C4Y 4 C3Y C5Y N4Y H1 CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT O2Y 2 C2Y H3 CONECT O3Y 2 C3Y H2 CONECT N4Y 3 C4Y C1Z H4Y CONECT O5Y 2 C1Y C5Y CONECT C1Z 4 N4Y C2Z C6Z H1Z CONECT C2Z 4 C1Z O2Z C3Z H2Z CONECT O2Z 2 C2Z H10 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z H11 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z H12 CONECT C5Z 3 C4Z C6Z C7Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z H7Z1 H7Z2 CONECT O7Z 2 C7Z H7Z CONECT C1W 4 C2W O5W O1W H1W CONECT C2W 4 C1W C3W O2W H2W CONECT C3W 4 C2W C4W O3W H3W CONECT C4W 4 C3W C5W O4W H4W CONECT C5W 4 C4W C6W O5W H5W CONECT C6W 4 O1X C5W H6W1 H6W2 CONECT O2W 2 C2W H7 CONECT O3W 2 C3W H8 CONECT O4W 2 C4W H9 CONECT O5W 2 C1W C5W CONECT O1W 2 C1W H6 CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H5 1 O2X CONECT H4 1 O3X CONECT H6X 1 O6X CONECT H1Y 1 C1Y CONECT H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT H1 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H3 1 O2Y CONECT H2 1 O3Y CONECT H4Y 1 N4Y CONECT H1Z 1 C1Z CONECT H2Z 1 C2Z CONECT H10 1 O2Z CONECT H3Z 1 C3Z CONECT H11 1 O3Z CONECT H4Z 1 C4Z CONECT H12 1 O4Z CONECT H6Z 1 C6Z CONECT H7Z1 1 C7Z CONECT H7Z2 1 C7Z CONECT H7Z 1 O7Z CONECT H1W 1 C1W CONECT H2W 1 C2W CONECT H3W 1 C3W CONECT H4W 1 C4W CONECT H5W 1 C5W CONECT H6W1 1 C6W CONECT H6W2 1 C6W CONECT H7 1 O2W CONECT H8 1 O3W CONECT H9 1 O4W CONECT H6 1 O1W END HET IAB 87 HETSYN IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLO HETSYN 2 IAB HEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)- HETSYN 3 IAB ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-HEXOPY HETSYN 4 IAB RANOSE HETNAM IAB ISO-ACARBOSE FORMUL IAB C25 H43 N1 O18 RESIDUE IAC 22 CONECT C 3 C1 C5 N CONECT C1 3 C C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C7 3 C1 C8 C17 CONECT C8 3 C7 N H8 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT N 3 C C8 HN CONECT O2 2 C18 HO2 CONECT O3 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN 1 N CONECT HO2 1 O2 END HET IAC 22 HETSYN IAC INDOLE ACETIC ACID HETNAM IAC 1H-INDOL-3-YLACETIC ACID FORMUL IAC C10 H9 N1 O2 RESIDUE IAD 35 CONECT OD2 2 CG HD2 CONECT CG 3 OD2 OD1 CB CONECT OD1 1 CG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 2 C HO1 CONECT N 3 CA C11 H CONECT C11 3 N O11 C10 CONECT O11 1 C11 CONECT C10 4 C11 C3 H1 H2A CONECT C3 3 C10 C2 C9 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C8 HN1 CONECT C9 3 C3 C4 C8 CONECT C4 3 C9 C5 H4 CONECT C8 3 N1 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HD2 1 OD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO1 1 O1 CONECT H 1 N CONECT H1 1 C10 CONECT H2A 1 C10 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET IAD 35 HETNAM IAD N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID FORMUL IAD C14 H14 N2 O5 RESIDUE IAG 29 CONECT O3 2 C12 HO3 CONECT C12 3 O3 O2 C11 CONECT O2 1 C12 CONECT C11 4 C12 N2 H111 H112 CONECT N2 3 C11 C10 HN2 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C2 HC91 HC92 CONECT C2 3 C9 C1 C7 CONECT C1 3 C2 N1 HC1 CONECT N1 3 C1 C8 HN1 CONECT C7 3 C2 C8 C3 CONECT C8 3 N1 C7 C6 CONECT C6 3 C8 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C7 C4 HC3 CONECT HO3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 END HET IAG 29 HETNAM IAG N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID FORMUL IAG C12 H12 N2 O3 RESIDUE IAM 37 CONECT N 3 CA HN2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HB1 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 CT CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CT 4 CZ NH HT1 HT2 CONECT NH 3 CT CI HH CONECT CI 4 NH CK1 CK2 HI CONECT CK1 4 CI HK11 HK12 HK13 CONECT CK2 4 CI HK21 HK22 HK23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HB1 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HH 1 NH CONECT HI 1 CI CONECT HK11 1 CK1 CONECT HK12 1 CK1 CONECT HK13 1 CK1 CONECT HK21 1 CK2 CONECT HK22 1 CK2 CONECT HK23 1 CK2 CONECT HXT 1 OXT END HET IAM 37 HETNAM IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE FORMUL IAM C13 H20 N2 O2 RESIDUE IAN 27 CONECT C1 3 C2 C6 C8 CONECT O1 2 P1 C7 CONECT P1 4 O1 O4 C8 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C8 C9 CONECT C4 3 C3 C5 H4 CONECT O4 2 P1 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 H7 H7A H7B CONECT C8 4 C1 P1 O3 H8 CONECT C9 4 O3 H9 H9A H9B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 xxCONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT O41 1 P1 END HET IAN 27 HETNAM IAN methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphon HETNAM 2 IAN ate FORMUL IAN C9 H13 O4 P1 RESIDUE IAP 23 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO11 CONECT O2 2 B HO21 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H61 CONECT N1 3 C5 C7 HN11 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 I H81 H82 CONECT I 1 C8 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT HN11 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 END HET IAP 23 HETNAM IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID FORMUL IAP C8 H9 B1 I1 N1 O3 RESIDUE IAQ 57 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C3 H7 H7A H7B CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 F22 C16 CONECT C21 3 N17 N20 H21 CONECT C24 4 N23 H24 H24A H24B CONECT C26 3 C28 C25 H26 CONECT C28 3 C26 C29 H28 CONECT O27 1 C25 CONECT C25 3 C26 O27 N23 CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 H32 H32A H32B CONECT C31 4 N30 H31 H31A H31B CONECT N23 3 C24 C25 C14 CONECT C14 3 C13 C15 N23 CONECT F22 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 N10 C12 CONECT N10 2 C11 C9 CONECT C12 3 C13 C11 N17 CONECT N17 3 C21 C12 C18 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 N17 C19 C9 CONECT C9 3 N10 C18 N8 CONECT N8 3 C9 C2 HN8 CONECT C2 3 N8 C3 C1 CONECT C3 3 C4 C7 C2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN8 1 N8 CONECT H1 1 C1 END HET IAQ 57 HETNAM IAQ (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)a HETNAM 2 IAQ mino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enami HETNAM 3 IAQ de FORMUL IAQ C24 H25 F1 N6 O1 RESIDUE IAR 24 CONECT C 3 O CA OXT CONECT N 2 CA H CONECT O 1 C CONECT CA 3 C N CB CONECT CB 4 CA CG HB2 HB3 CONECT CD 4 NE CG HD2 HD3 CONECT NE 3 CD CZ HE CONECT CG 4 CB CD HG2 HG3 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH21 CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HG2 1 CG CONECT HG3 1 CG CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH12 1 NH1 CONECT OXT 2 C HXT CONECT HE 1 NE CONECT HXT 1 OXT END HET IAR 24 HETNAM IAR (2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic aci HETNAM 2 IAR d FORMUL IAR C6 H12 N4 O2 RESIDUE IAS 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT OD2 2 CG HD2 CONECT HD2 1 OD2 END HET IAS 16 HETSYN IAS L-aspartic acid HETNAM IAS BETA-L-ASPARTIC ACID FORMUL IAS C4 H7 N1 O4 RESIDUE IAV 38 CONECT O1 1 C10 CONECT C10 3 O1 N2 C9 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 C13 H11 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C9 4 C10 C2 HC91 HC92 CONECT C2 3 C9 C1 C7 CONECT C1 3 C2 N1 HC1 CONECT N1 3 C1 C8 HN1 CONECT C8 3 N1 C6 C7 CONECT C6 3 C8 C5 HC6 CONECT C7 3 C2 C8 C3 CONECT C3 3 C7 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 END HET IAV 38 HETNAM IAV N-[1H-INDOL-3-YL-ACETYL]VALINE ACID FORMUL IAV C15 H18 N2 O3 RESIDUE IB 60 CONECT CYT 3 C2 C4 O CONECT C1 3 C3 C5 C6 CONECT C2 3 CYT C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 CYT C5 I CONECT C5 3 C1 C4 H5 CONECT O 2 CYT CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 3 C6 C7 HN1 CONECT N2 2 C6 C8 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N6 CONECT C19 3 C14 C18 H19 CONECT N3 3 C13 C14 HN3 CONECT N4 2 C13 C15 CONECT N6 3 C18 C20 C23 CONECT N7 4 C21 C22 C24 HN7 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 N7 C20 H211 H212 CONECT C22 4 N7 C23 H221 H222 CONECT C23 4 N6 C22 H231 H232 CONECT C24 4 N7 H241 H242 H243 CONECT I 1 C4 CONECT CN2 4 O HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET IB 60 HETNAM IB 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)- HETNAM 2 IB 2,5'-BI-BENZIMIDAZOLE FORMUL IB C26 H26 I1 N6 O1 1+ RESIDUE IB2 78 CONECT PA 4 O1A O2A C3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G S2G O5' CONECT O1G 1 PG CONECT S2G 2 PG HSG2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N9A H1D CONECT O5' 2 PG C5' CONECT C5' 4 O5' C4' H51X H52X CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3X CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2X CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HNA1 HNA2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A xxCONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A xxCONECT HOB2 1 O2B CONECT HSG2 1 S2G CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H1D 1 C1D CONECT H51X 1 C5' CONECT H52X 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3X 1 O3' CONECT H2' 1 C2' CONECT HO2X 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8A 1 C8A CONECT HNA1 1 N6A CONECT HNA2 1 N6A CONECT H2A 1 C2A END HET IB2 78 HETSYN IB2 ADO-P-CH2-P-PS-ADO HETNAM IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE FORMUL IB2 C21 H29 N10 O14 P3 S1 RESIDUE IB8 72 CONECT C28 4 C23 O3 H281 H282 CONECT C30 4 N3 C26 H301 H302 CONECT N3 3 C30 C31 C23 CONECT C31 4 N3 H311 H312 H313 CONECT C25 4 N2 H251 H252 H253 CONECT N2 3 C25 C24 C26 CONECT C24 4 N2 H241 H242 H243 CONECT C22 4 N1 C23 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 2 C8 H2 CONECT O1 1 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C23 4 C28 N3 C22 H23 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O3 CONECT O3 2 C28 C15 CONECT C26 4 C30 N2 H261 H262 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H23 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET IB8 72 HETNAM IB8 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)a HETNAM 2 IB8 mino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11 HETNAM 3 IB8 -carboxylic acid FORMUL IB8 C29 H37 N3 O3 RESIDUE IBA 52 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 N5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C6 C2 H7 CONECT C1 3 C2 O21 O20 CONECT O21 2 C1 H21 CONECT O20 1 C1 CONECT N4 3 C4 C8 HN4 CONECT C8 4 N4 C11 C9 H8 CONECT C11 4 C8 C12 H111 H112 CONECT C9 4 C8 C10 H91 H92 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C9 H101 H102 H103 CONECT N5 3 C5 C13 C16 CONECT C13 4 N5 C14 C18 C17 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 N5 C15 O13 CONECT O13 1 C16 CONECT C18 4 C13 O18 H181 H182 CONECT O18 2 C18 H18 CONECT C17 4 C13 N17 H171 H172 CONECT N17 3 C17 H11 H12 CONECT H21 1 O21 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H18 1 O18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H11 1 N17 CONECT H12 1 N17 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H3 1 C3 END HET IBA 52 HETSYN IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-H HETSYN 2 IBA YDROXYMETHYL-PYRROLIDIN-2-ONE HETNAM IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLID HETNAM 2 IBA IN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID FORMUL IBA C18 H27 N3 O4 RESIDUE IBB 50 CONECT C1 4 C4 N1 N2 H1 CONECT C2 4 C3 N1 H21A H22 CONECT C3 4 C2 N2 H31 H32 CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 N3 CONECT C9 3 C4 C8 H9 CONECT C10 3 C22 N3 N4 CONECT C11 3 C12 C23 N6 CONECT C12 3 C11 C13 N5 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C22 H14 CONECT C15 3 C16 N5 N6 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C10 C14 C23 CONECT C23 3 C11 C22 H23 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT N3 3 C8 C10 HN3 CONECT N4 2 C7 C10 CONECT N5 2 C12 C15 CONECT N6 3 C11 C15 HN6 CONECT O1 2 C19 HO1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET IBB 50 HETNAM IBB 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZO HETNAM 2 IBB LYL]BENZIMIDAZOLE FORMUL IBB C23 H20 N6 O1 RESIDUE IBC 31 CONECT O4 2 C11 HO4 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 N2 C9 H10 CONECT N2 3 C10 HN21 HN22 CONECT C9 4 C10 C4 H91 H92 CONECT C4 3 C9 C1 C5 CONECT C1 3 C4 C3 C2 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C3 H81 H82 CONECT C3 3 C1 C8 O1 CONECT O1 2 C3 N1 CONECT N1 2 O1 C2 CONECT C2 3 C1 N1 O2 CONECT O2 2 C2 HO2 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 END HET IBC 31 HETSYN IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISO HETSYN 2 IBC XAZOLYL)PROPIONIC ACID HETNAM IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL) HETNAM 2 IBC -L-ALANINE FORMUL IBC C11 H14 N2 O4 RESIDUE IBD 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAT CONECT C5 3 C4 C6 CAJ CONECT C6 3 N1 C5 CBA CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 CAM HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT OAE 1 CAU CONECT CLAF 1 CAW CONECT CLAG 1 CAX CONECT CAH 3 CAW CAX HAH CONECT CAI 3 CAY CBA HAI CONECT CAJ 3 C5 CAZ HAJ CONECT CAK 4 CAA NAR HAK HAKA CONECT CAL 4 CAB NBE HAL HALA CONECT CAM 4 CAC NBE HAM HAMA CONECT CAN 4 CAO OAS HAN HANA CONECT CAO 4 CAN NBE HAO HAOA CONECT NAR 3 CAK CAU HNAR CONECT OAS 2 CAN CAY CONECT SAT 2 C4 CAZ CONECT CAU 3 OAE NAR CAZ CONECT CAW 3CLAF CAH CAY CONECT CAX 3CLAG CAH CBA CONECT CAY 3 CAI OAS CAW CONECT CAZ 3 CAJ SAT CAU CONECT CBA 3 C6 CAI CAX CONECT NBE 3 CAL CAM CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAR 1 NAR END HET IBD 56 HETNAM IBD 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]pheny HETNAM 2 IBD l}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide FORMUL IBD C21 H25 Cl2 N5 O2 S1 RESIDUE IBF 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 I1 C2 CONECT I1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET IBF 12 HETNAM IBF 1,2,3,4,5-pentafluoro-6-iodobenzene FORMUL IBF C6 F5 I1 RESIDUE IBG 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1C CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HCB1 HCB2 CONECT CG1 4 CB1 CD1 HCG1 HCG2 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2C CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CS CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HC31 HC32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT CS 4 SG2 C1S HCS1 HCS2 CONECT C1S 3 CS C2S C6S CONECT C2S 3 C1S C3S I2S CONECT C3S 3 C2S C4S H3S CONECT I2S 1 C2S CONECT C4S 3 C3S C5S H4S CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1C 1 CA1 CONECT H12 1 O12 CONECT HCB1 1 CB1 CONECT HCB2 1 CB1 CONECT HCG1 1 CG1 CONECT HCG2 1 CG1 CONECT HN2 1 N2 CONECT HA2C 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HC31 1 CA3 CONECT HC32 1 CA3 CONECT H31 1 O31 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT H3S 1 C3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H6S 1 C6S END HET IBG 50 HETNAM IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE FORMUL IBG C17 H22 I1 N3 O6 S1 RESIDUE IBH 40 CONECT F1 1 C11 CONECT C11 3 F1 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 F C10 CONECT F 1 C15 CONECT C10 3 C11 C15 C9 CONECT C9 4 C10 C8 H91C H92C CONECT C8 3 C9 O N3 CONECT O 1 C8 CONECT N3 2 C8 C7 CONECT C7 3 N3 N2 S1 CONECT N2 3 C7 N1 H2 CONECT N1 2 N2 C6 CONECT S1 2 C7 C6 CONECT C6 3 N1 S1 C4 CONECT C4 4 C6 C5 O1 C3 CONECT C5 4 C4 H51C H52C H53C CONECT O1 2 C4 H1 CONECT C3 3 C4 S N CONECT S 2 C3 C2 CONECT C2 3 S C1 HA CONECT N 2 C3 C1 CONECT C1 3 C2 N C CONECT C 4 C1 HC1 HC2 HC3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H2 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H1 1 O1 CONECT HA 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET IBH 40 HETNAM IBH (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methy HETNAM 2 IBH l-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiaz HETNAM 3 IBH ol-2-ylidene]ethanamide FORMUL IBH C16 H14 F2 N4 O2 S2 RESIDUE IBI 95 CONECT C1 4 C2 N3 H1 H1A CONECT C2 4 C1 N4 H2 H2A CONECT C5 4 C6 N3 H5 H5A CONECT C6 4 C5 N4 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 C10 H8 H8A CONECT C11 4 C12 C9 H11 H11A CONECT C12 4 C11 C10 H12 H12A CONECT C15 3 C17 C13 H15 CONECT C16 3 C18 O37 C14 CONECT C17 3 C15 C18 C39 CONECT C18 3 C16 C17 H18 CONECT C21 4 C31 N23 C20 H21 CONECT N22 3 C24 C36 C20 CONECT C24 3 N22 C25 C29 CONECT C31 4 C21 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C34 C35 N23 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 4 N22 H36 H36A H36B CONECT C38 4 O37 H38 H38A H38B CONECT C39 3 C17 O40 N41 CONECT O40 1 C39 CONECT O37 2 C16 C38 CONECT C14 3 C16 N19 C13 CONECT N19 3 C14 C26 HN19 CONECT C26 3 N19 N27 N28 CONECT N27 2 C26 C25 CONECT C25 3 C24 N27 N23 CONECT N23 3 C21 C33 C25 CONECT N28 2 C26 C29 CONECT C29 3 C24 N28 H29 CONECT C20 3 C21 N22 O30 CONECT O30 1 C20 CONECT C13 3 C15 C14 H13 CONECT N41 3 C39 C9 HN41 CONECT C9 4 C7 C11 N41 H9 CONECT C10 4 C8 C12 N3 H10 CONECT N3 3 C1 C5 C10 CONECT N4 3 C2 C6 C42 CONECT C42 4 N4 C43 H42 H42A CONECT C43 4 C42 C45 C44 H43 CONECT C45 4 C43 C44 H45 H45A CONECT C44 4 C43 C45 H44 H44A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H13 1 C13 CONECT HN41 1 N41 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 END HET IBI 95 HETNAM IBI N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohe HETNAM 2 IBI xyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo- HETNAM 3 IBI 5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzami HETNAM 4 IBI de FORMUL IBI C34 H50 N8 O3 RESIDUE IBK 38 CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAB 4 CAT HAB HABA HABB CONECT OAC 1 CAP CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD SAO HAE CONECT CAF 3 CAD CAS HAF CONECT CAG 3 CAQ CAR HAG CONECT CAH 4 NAL CAT HAH HAHA CONECT CAI 4 OAM CAP HAI HAIA CONECT CAJ 4 OAM CAQ HAJ HAJA CONECT NAK 2 OAN CAQ CONECT NAL 3 CAH CAP HNAL CONECT OAM 2 CAI CAJ CONECT OAN 2 NAK CAR CONECT SAO 2 CAE CAS CONECT CAP 3 OAC CAI NAL CONECT CAQ 3 CAG CAJ NAK CONECT CAR 3 CAG OAN CAS CONECT CAS 3 CAF SAO CAR CONECT CAT 4 CAA CAB CAH HAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAL 1 NAL CONECT HAT 1 CAT END HET IBK 38 HETNAM IBK N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methox HETNAM 2 IBK y}acetamide FORMUL IBK C14 H18 N2 O3 S1 RESIDUE IBM 30 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 C11 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C10 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT O2 1 C2 CONECT C10 4 N1 H101 H102 H103 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET IBM 30 HETNAM IBM 3-ISOBUTYL-1-METHYLXANTHINE FORMUL IBM C10 H14 N4 O2 RESIDUE IBN 16 CONECT C4 4 C2 H41 H42 H43 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 N H11 H12 CONECT N 3 C1 HN1 HN2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N END HET IBN 16 HETSYN IBN ISOBUTYRONITRILE HETNAM IBN 2-METHYLPROPAN-1-AMINE FORMUL IBN C4 H11 N1 RESIDUE IBO 15 CONECT CA 4 C CB1 CB2 HA CONECT C 3 CA NA O2 CONECT NA 3 C HAN1 HAN2 CONECT O2 1 C CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT HAN1 1 NA CONECT HAN2 1 NA CONECT HA 1 CA CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 END HET IBO 15 HETNAM IBO 2-METHYLPROPANAMIDE FORMUL IBO C4 H9 N1 O1 RESIDUE IBP 33 CONECT C1 3 C6 O1 O2 CONECT C2 4 C3 C11 H21 H22 CONECT C3 4 C2 C4 C5 H31 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 4 C1 C7 C8 H61 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT HO1 1 O1 END HET IBP 33 HETSYN IBP 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID HETNAM IBP IBUPROFEN FORMUL IBP C13 H18 O2 RESIDUE IBR 28 CONECT C' 3 O' C2' H' CONECT O' 1 C' CONECT C1' 3 C2' C6' C2 CONECT C2' 3 C' C1' C3' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C4' HN1 HN2 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1' C1 H21 H22 CONECT O11 2 C1 C2E CONECT O12 1 C1 CONECT C1E 4 C2E BR HE11 HE12 CONECT C2E 4 O11 C1E HE21 HE22 CONECT BR 1 C1E CONECT H' 1 C' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT HE11 1 C1E CONECT HE12 1 C1E CONECT HE21 1 C2E CONECT HE22 1 C2E END HET IBR 28 HETNAM IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE FORMUL IBR C11 H12 Br1 N1 O3 RESIDUE IBS 48 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 C21 CONECT C21 4 O12 C24 H211 H212 CONECT C24 3 C21 O29 C25 CONECT O29 1 C24 CONECT C25 4 C24 O26 H25 H251 CONECT O26 2 C25 H26 CONECT O13 2 P1 HO13 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H25 1 C25 CONECT H251 1 C25 CONECT H26 1 O26 xxCONECT HO13 1 O13 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 END HET IBS 48 HETNAM IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE FORMUL IBS C9 H19 O17 P3 RESIDUE IBU 18 CONECT C 3 OA2 OA1 O3 CONECT OA2 1 C CONECT OA1 2 C CB CONECT CB 4 OA1 CG H1B H2B CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG H1D1 H2D1 H3D1 CONECT CD2 4 CG H1D2 H2D2 H3D2 CONECT H1B 1 CB CONECT H2B 1 CB CONECT HG 1 CG CONECT H1D1 1 CD1 CONECT H2D1 1 CD1 CONECT H3D1 1 CD1 CONECT H1D2 1 CD2 CONECT H2D2 1 CD2 CONECT H3D2 1 CD2 CONECT O3 2 C H10 CONECT H10 1 O3 END HET IBU 18 HETNAM IBU 2-methylpropyl hydrogen carbonate FORMUL IBU C5 H10 O3 RESIDUE IBZ 16 CONECT S 2 C HS1 CONECT C 4 S C1 H1 H2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS1 1 S END HET IBZ 16 HETNAM IBZ 2-IODOBENZYLTHIO GROUP FORMUL IBZ C7 H7 I1 S1 RESIDUE IC 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N1 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT N2 3 C2 H21 H22 CONECT C4 3 N3 O4 C5 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT O4 1 C4 CONECT N1 3 C1' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 H5 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO2' 1 O2' CONECT H21 1 N2 CONECT H22 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 END HET IC 35 HETNAM IC ISOCYTIDINE-5'-MONOPHOSPHATE FORMUL IC C9 H14 N3 O8 P1 RESIDUE IC1 40 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C1' H101 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5'1 CONECT C6' 3 C1' C5' O6' CONECT O2' 2 C2' C11 CONECT O4' 2 C4' C12 CONECT O6' 2 C6' C13 CONECT C11 4 O2' H111 H112 H113 CONECT C12 4 O4' H121 H122 H123 CONECT C13 4 O6' H131 H132 H133 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H3'1 1 C3' CONECT H5'1 1 C5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET IC1 40 HETSYN IC1 IC261 HETNAM IC1 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE FORMUL IC1 C18 H17 N1 O4 RESIDUE IC3 28 CONECT N4 1 C11 CONECT C11 2 N4 C9 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 N5 N1 CONECT N5 3 C10 H51N H52N CONECT C8 3 C9 N2 H8 CONECT N2 2 C8 N1 CONECT N1 3 C10 N2 C1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 N3 C3 CONECT N3 3 C2 O2 O1 CONECT O2 1 N3 CONECT O1 2 N3 H1 CONECT C3 3 C2 C4 H31C CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 F3 F2 F1 CONECT F3 1 C7 CONECT F2 1 C7 CONECT F1 1 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H61C CONECT H8 1 C8 CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT H61C 1 C6 CONECT H31C 1 C3 CONECT H5 1 C5 CONECT H1 1 O1 END HET IC3 28 HETNAM IC3 [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl HETNAM 2 IC3 )phenyl](hydroxy)oxoammonium FORMUL IC3 C11 H7 F3 N5 O2 1+ RESIDUE IC8 49 CONECT CAT 4 CAP HAT1 HAT2 HAT3 CONECT CAP 3 CAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CAA CAC CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO N9 HAS1 HAS2 CONECT N9 3 CAS C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61N H62N CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET IC8 49 HETNAM IC8 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLP HETNAM 2 IC8 HENYL)QUINAZOLIN-4(3H)-ONE FORMUL IC8 C22 H19 N7 O1 RESIDUE IC9 29 CONECT O1 1 S CONECT S 4 O1 O2 C3 C2 CONECT O2 1 S CONECT C3 4 S C4 H1 H2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H3 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C7M C6 CONECT C7M 4 C7 H5 H6 H7 CONECT C6 3 C7 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C2 4 S N H10 H11 CONECT N 3 C2 C1 H12 CONECT C1 4 N H14 H15 H16 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C7M CONECT H6 1 C7M CONECT H7 1 C7M CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 N CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 END HET IC9 29 HETNAM IC9 N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine FORMUL IC9 C10 H15 N1 O2 S1 RESIDUE ICA 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT O7 2 C2 CA CONECT CA 1 O7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ICA 21 HETNAM ICA ISOCITRATE CALCIUM COMPLEX FORMUL ICA C6 H7 Ca1 O7 RESIDUE ICC 19 CONECT O 1 C6 CONECT C6 3 O N C5 CONECT N 3 C6 C1 HN CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 N C2 H1 H1A CONECT HN 1 N CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 END HET ICC 19 HETNAM ICC azepan-2-one FORMUL ICC C6 H11 N1 O1 RESIDUE ICF 12 CONECT FAC 1 CAJ CONECT CAJ 4 FAC FAD FAE CAI CONECT FAD 1 CAJ CONECT FAE 1 CAJ CONECT CAI 4 CAJ CLAF OAG HAI CONECT CLAF 1 CAI CONECT OAG 2 CAI CAH CONECT CAH 4 OAG FAB FAA HAH CONECT FAB 1 CAH CONECT FAA 1 CAH CONECT HAI 1 CAI CONECT HAH 1 CAH END HET ICF 12 HETSYN ICF ISOFLURANE HETNAM ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER FORMUL ICF C3 H2 Cl1 F5 O1 RESIDUE ICI 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT O7 2 C2 HO7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET ICI 21 HETNAM ICI ISOCITRIC ACID FORMUL ICI C6 H8 O7 RESIDUE ICJ 86 CONECT O1 2 C01 HO1 CONECT O2 2 C03 HO2 CONECT O3 2 C24 HO3 CONECT C01 4 O1 C02 C10 H01 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 O2 C02 C04 H03 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C14 CONECT C09 4 C08 C11 H09 H09A CONECT C10 3 C01 C05 C19 CONECT C11 4 C09 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C08 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 C28 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 O3 C23 C25 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C22 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 H31 H31A H31B CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET ICJ 86 HETSYN ICJ 22S-butyl-1a,24R-dihydroxyvitamin D3 HETNAM ICJ (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-buty HETNAM 2 ICJ l-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-in HETNAM 3 ICJ den-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3- HETNAM 4 ICJ diol FORMUL ICJ C31 H52 O3 RESIDUE ICL 47 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N1 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N2 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N2 3 C9 C13 HN2 CONECT C13 3 N2 O3 O4 CONECT O3 1 C13 CONECT O4 2 C13 C14 CONECT C14 4 O4 C15 C16 C17 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET ICL 47 HETNAM ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL] HETNAM 2 ICL -CARBAMIC ACID TERT-BUTYL ESTER FORMUL ICL C17 H23 Cl1 N2 O4 RESIDUE ICN 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 O6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT O6 2 C4 H6 CONECT C7 2 C4 N8 CONECT N8 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 O6 END HET ICN 19 HETNAM ICN (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE FORMUL ICN C6 H11 N1 O1 RESIDUE ICO 19 CONECT CAA 3 CAD CAB CAC CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAJ HAI CONECT CAJ 3 CAI CAF HAJ CONECT CAF 3 CAJ CAB HAF CONECT CAB 3 CAA CAF NAE CONECT NAE 3 CAB CAG HAE CONECT CAG 3 NAE CAC HAG CONECT CAC 3 CAA CAG CAH CONECT CAH 3 CAC OAL OAK CONECT OAL 2 CAH HAL CONECT OAK 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 NAE CONECT HAG 1 CAG CONECT HAL 1 OAL END HET ICO 19 HETNAM ICO 1H-INDOLE-3-CARBOXYLIC ACID FORMUL ICO C9 H7 N1 O2 RESIDUE ICP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 2 C4A HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 3 C5A H7A1 H7A2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN4 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A END HET ICP 16 HETSYN ICP 4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE HETNAM ICP 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE FORMUL ICP C6 H7 N3 RESIDUE ICR 36 CONECT O6' 2 P H6' CONECT P 4 O6' O7' O8' O5' CONECT O7' 1 P CONECT O8' 2 P H8' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H3 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 N3 C7 C5 H4 CONECT C7 3 C4 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 3 N1 C4 N6 CONECT N6 2 C5 HN6 xxCONECT H6' 1 O6' xxCONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT HN6 1 N6 END HET ICR 36 HETNAM ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5 HETNAM 2 ICR -DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL ICR C9 H14 N3 O9 P1 RESIDUE ICS 18 CONECT FE1 3 S1A S2A S4A CONECT MO1 3 S1B S3B S4B CONECT FE2 4 CX S1A S2A S2B CONECT FE3 4 CX S2A S4A S5A CONECT FE4 4 CX S1A S3A S4A CONECT FE5 4 CX S1B S3A S4B CONECT FE6 4 CX S1B S2B S3B CONECT FE7 4 CX S3B S4B S5A CONECT S1A 3 FE1 FE2 FE4 CONECT S1B 3 MO1 FE5 FE6 CONECT S2A 3 FE1 FE2 FE3 CONECT S2B 2 FE2 FE6 CONECT S3A 2 FE4 FE5 CONECT S3B 3 MO1 FE6 FE7 CONECT S4A 3 FE1 FE3 FE4 CONECT S4B 3 MO1 FE5 FE7 CONECT S5A 2 FE3 FE7 END HET ICS 18 HETNAM ICS iron-sulfur-molybdenum cluster with interstitial carbon FORMUL ICS C1 Fe7 Mo1 S9 RESIDUE ICT 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O7 C3 H2 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ICT 21 HETNAM ICT ISOCITRIC ACID FORMUL ICT C6 H8 O7 RESIDUE ICU 32 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 HN11 HN12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 O2 C11 H8 CONECT O2 2 C8 C9 CONECT C9 3 O2 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C8 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 C12 CONECT C12 4 O5 H121 H122 H123 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET ICU 32 HETNAM ICU METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE FORMUL ICU C12 H13 N1 O6 RESIDUE ICX 55 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C7 C2 CONECT C7 4 C3 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C23 3 C11 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 HN33 CONECT C34 4 N33 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 H38 H38A H38B CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 I1 CONECT I1 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H2 1 C2 CONECT H1 1 C1 END HET ICX 55 HETNAM ICX methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}ami HETNAM 2 ICX no)hex-5-enoyl]glycinate FORMUL ICX C23 H25 I1 N2 O4 RESIDUE ICY 27 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB C0 CONECT I 1 C2 CONECT C0 4 SG C1 H0 H0A CONECT C1 3 C0 C2 C6 CONECT C2 3 I C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H0 1 C0 CONECT H0A 1 C0 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET ICY 27 HETNAM ICY S-(2-iodobenzyl)-L-cysteine FORMUL ICY C10 H12 I1 N1 O2 S1 RESIDUE ID2 28 CONECT C2 3 O2 N1 N3 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 I CONECT C6 3 C5 N1 H6 CONECT O2 1 C2 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT I 1 C5 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H6 1 C6 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET ID2 28 HETNAM ID2 5-IODODEOXYURIDINE FORMUL ID2 C9 H11 I1 N2 O5 RESIDUE ID3 34 CONECT C1 4 C2 C6 C16 C17 CONECT O1 1 C9 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O1 C8 C19 CONECT C16 4 C1 H16 H16A H16B CONECT C17 4 C1 H17 H17A H17B CONECT C18 4 C5 H18 H18A H18B CONECT C19 4 C9 H19 H19A H19B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H3A 1 C3 CONECT H4A 1 C4 END HET ID3 34 HETSYN ID3 beta-ionone HETNAM ID3 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-on HETNAM 2 ID3 e FORMUL ID3 C13 H20 O1 RESIDUE ID4 42 CONECT CAL 4 CAJ CAX H1 H2 CONECT CAJ 4 CAL CAI H3 H4 CONECT CAI 4 CAJ CAK H5 H6 CONECT CAK 4 CAI CAM H7 H8 CONECT CAM 4 CAK CAX H9 H10 CONECT CAW 3 CAT CAU SAZ CONECT CAT 3 CAW CAR FAF CONECT CAH 3 CAQ NAY H11 CONECT NAO 2 CAQ NAP CONECT CAU 3 CAW CAS FAG CONECT FAD 1 CAR CONECT CAR 3 CAT FAD CAV CONECT FAF 1 CAT CONECT CAV 3 CAR CAS NAY CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT NAA 3 SAZ H12 H13 CONECT CAS 3 CAU CAV FAE CONECT FAG 1 CAU CONECT CAQ 3 CAH NAO CAN CONECT FAE 1 CAS CONECT SAZ 4 CAW OAB OAC NAA CONECT NAY 3 CAH CAV NAP CONECT NAP 2 NAO NAY CONECT CAN 4 CAQ CAX H14 H15 CONECT CAX 4 CAL CAM CAN H16 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAH CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAX END HET ID4 42 HETNAM ID4 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6- HETNAM 2 ID4 tetrafluorobenzenesulfonamide FORMUL ID4 C15 H16 F4 N4 O2 S1 RESIDUE ID5 38 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 O15 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT F8 1 C25 CONECT F9 1 C5 CONECT C11 3 C7 O16 N36 CONECT C13 3 C18 N21 S22 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT O16 1 C11 CONECT C18 4 C13 N36 H181 H182 CONECT C20 4 O15 C32 H201 H202 CONECT N21 2 C13 C26 CONECT S22 2 C13 C24 CONECT F23 1 C29 CONECT C24 3 S22 C26 C27 CONECT C25 3 F8 C28 C29 CONECT C26 3 N21 C24 C29 CONECT C27 3 F14 C24 C28 CONECT C28 3 C25 C27 H28 CONECT C29 3 F23 C25 C26 CONECT C32 3 C20 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT N36 3 C11 C18 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H36 1 N36 END HET ID5 38 HETSYN ID5 IDD552 HETNAM ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)M HETNAM 2 ID5 ETHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID FORMUL ID5 C17 H10 F4 N2 O4 S1 RESIDUE ID8 33 CONECT O16 1 C14 CONECT C14 3 O16 O15 C13 CONECT O15 2 C14 H15 CONECT C13 3 C14 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N7 CONECT N7 3 C8 C6 H7 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C17 C2 CONECT C17 4 C1 H171 H172 H173 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C18 CONECT C18 4 C2 H181 H182 H183 CONECT H15 1 O15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ID8 33 HETSYN ID8 MEFENAMIC ACID HETNAM ID8 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID FORMUL ID8 C15 H15 N1 O2 RESIDUE IDA 38 CONECT N2 3 C10 HN21 HN22 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C1 HC91 HC92 CONECT C1 3 C9 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 3 N1 C3 C8 CONECT C3 3 C4 C2 C5 CONECT C2 3 C1 C3 HC2 CONECT C5 3 C3 C6 HC5 CONECT C6 3 C5 C12 C7 CONECT C12 4 C6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C4 C7 C11 CONECT C11 4 C8 C15 H111 H112 CONECT C15 3 C11 O3 O2 CONECT O3 1 C15 CONECT O2 2 C15 HO2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 END HET IDA 38 HETNAM IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC HETNAM 2 IDA ACID FORMUL IDA C15 H18 N2 O3 RESIDUE IDB 48 CONECT I1 1 C2 CONECT I2 1 C4 CONECT I3 1 C6 CONECT O1 1 C7 CONECT O2 2 C9 H2 CONECT O3 1 C9 CONECT N1 3 C3 C7 H1 CONECT C1 3 C2 C6 C9 CONECT C2 3 I1 C1 C3 CONECT C3 3 N1 C2 C4 CONECT C4 3 I2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 I3 C1 C5 CONECT C7 3 O1 N1 C8 CONECT C8 4 C7 C10 H8C1 H8C2 CONECT C9 3 O2 O3 C1 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C19 H111 H112 CONECT I4 1 C13 CONECT I5 1 C15 CONECT I6 1 C17 CONECT O4 1 C18 CONECT O5 2 C20 HA CONECT O6 1 C20 CONECT N2 3 C14 C18 HB CONECT C12 3 C13 C17 C20 CONECT C13 3 I4 C12 C14 CONECT C14 3 N2 C13 C15 CONECT C15 3 I5 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 I6 C12 C16 CONECT C18 3 O4 N2 C19 CONECT C19 4 C11 C18 H191 H192 CONECT C20 3 O5 O6 C12 CONECT H2 1 O2 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HA 1 O5 CONECT HB 1 N2 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 END HET IDB 48 HETSYN IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIO HETSYN 2 IDB DOBENZOIC ACID) HETNAM IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANO HETNAM 2 IDB YLAMINO]-2,4,6-TRIIODO-BENZOIC ACID FORMUL IDB C20 H14 I6 N2 O6 RESIDUE IDC 47 CONECT C1A 4 C2A O5A O4B HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A O3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A O6A HCA1 HCA2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B HC2B CONECT C3B 4 C2B C4B O3B HC3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B N1B HC5B CONECT C6B 4 C5B O6B HCB1 HCB2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1A C4B CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B HO6B CONECT N2B 2 C1B C7B CONECT C7B 3 N2B C8B HC7B CONECT C8B 3 N1B C7B HC8B CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT HCA1 1 C6A CONECT HCA2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT HC2B 1 C2B CONECT HC3B 1 C3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT HCB1 1 C6B CONECT HCB2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT HC7B 1 C7B CONECT HC8B 1 C8B END HET IDC 47 HETSYN IDC IMIDAZOLE-DERIVED CELLOBIOSE HETNAM IDC 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDI HETNAM 2 IDC N-6YL-7,8-DIOL-GLUCOPYRANOSIDE FORMUL IDC C14 H22 N2 O9 RESIDUE IDD 36 CONECT C1 3 C2 C6 C7B CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B1 CONECT C3B 4 C2B C4B O3B H3B1 CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B N1B H5B1 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO21 CONECT O3B 2 C3B HO31 CONECT O4B 2 C4B HO41 CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B HO61 CONECT N2B 2 C1B C7B CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H2B1 1 C2B CONECT H3B1 1 C3B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO21 1 O2B CONECT HO31 1 O3B CONECT HO41 1 O4B CONECT HO61 1 O6B CONECT H8B1 1 C8B END HET IDD 36 HETSYN IDD GLUCO-PHENYLIMIDAZOLE HETNAM IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAH HETNAM 2 IDD YDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDD C14 H16 N2 O4 RESIDUE IDE 41 CONECT O6B 2 C6B H6B CONECT C6B 4 O6B C5B H6B1 H6B2 CONECT C5B 4 C6B C4B N1B H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B H3 CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H2 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H1 CONECT N1B 3 C5B C8B C1B CONECT C8B 3 N1B C7B H8B CONECT C7B 3 C8B N2B C7 CONECT N2B 2 C7B C1B CONECT C1B 3 C2B N1B N2B CONECT C7 4 C7B N1 H71 H72 CONECT N1 3 C7 C1 HN1 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H8 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 H4 CONECT H6B 1 O6B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3 1 O4B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H8B 1 C8B CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H8 1 C6 CONECT H7 1 C5 CONECT H6 1 C4 CONECT H5 1 C3 CONECT H4 1 C2 END HET IDE 41 HETSYN IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE HETNAM IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(H HETNAM 2 IDE YDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDE C15 H19 N3 O4 RESIDUE IDF 22 CONECT O6B 1 C6 CONECT C6 3 O6B O6A C5 CONECT O6A 2 C6 H1 CONECT C5 4 C6 O5 F5 C4 CONECT O5 2 C5 C1 CONECT F5 1 C5 CONECT C4 4 C5 O4 C3 H2 CONECT O4 2 C4 H3 CONECT C3 4 C4 O3 C2 H4 CONECT O3 2 C3 H5 CONECT C2 4 C3 O2 C1 H6 CONECT O2 2 C2 H7 CONECT C1 4 O5 C2 F1 H8 CONECT F1 1 C1 CONECT H1 1 O6A CONECT H2 1 C4 CONECT H3 1 O4 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C2 CONECT H7 1 O2 CONECT H8 1 C1 END HET IDF 22 HETNAM IDF 5-fluoro-alpha-L-idopyranosyluronic acid fluoride FORMUL IDF C6 H8 F2 O6 RESIDUE IDG 26 CONECT C5 4 O5 C4 C6 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET IDG 26 HETNAM IDG O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE FORMUL IDG C6 H14 N2 O4 RESIDUE IDH 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 I5 H5 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET IDH 14 HETNAM IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL IDH C4 H5 I1 N2 O2 RESIDUE IDI 21 CONECT I 1 C6 CONECT C4 3 C5 C9 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 I C5 C7 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT C1 4 C8 N1 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C9 C2 HC31 HC32 CONECT N1 3 C1 C2 HN11 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN11 1 N1 END HET IDI 21 HETNAM IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE FORMUL IDI C9 H10 I1 N1 RESIDUE IDJ 23 CONECT O6B 2 C6 H1 CONECT C6 3 O6B O6A C5 CONECT O6A 1 C6 CONECT C5 4 C6 N5 C4 H2 CONECT N5 3 C5 C1 H3 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 C2 H7 CONECT O3 2 C3 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT C1 4 N5 C2 H11 H12 CONECT H1 1 O6B CONECT H2 1 C5 CONECT H3 1 N5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 END HET IDJ 23 HETSYN IDJ [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine HETNAM IDJ (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic a HETNAM 2 IDJ cid FORMUL IDJ C6 H11 N1 O5 RESIDUE IDL 21 CONECT C 3 N1 N2 C5 CONECT N1 2 C C8 CONECT C2 3 N2 C3 H2 CONECT N2 3 C C2 C7 CONECT O2 1 C18 CONECT C3 3 C2 C4 H3 CONECT O3 2 C18 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C7 3 N2 C8 C17 CONECT C8 3 N1 C7 H8 CONECT C17 4 C7 C18 H17 H17A CONECT C18 3 O2 O3 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO3 1 O3 END HET IDL 21 HETNAM IDL imidazo[1,2-a]pyridin-3-ylacetic acid FORMUL IDL C9 H8 N2 O2 RESIDUE IDM 18 CONECT N1 3 C2 C7A HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4A H31 H32 CONECT C4A 3 C3 C4 C7A CONECT C4 3 C4A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C4A C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IDM 18 HETNAM IDM INDOLINE FORMUL IDM C8 H9 N1 RESIDUE IDN 50 CONECT C01 3 C02 N06 N19 CONECT C02 3 C01 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 N06 H05 CONECT N06 2 C01 C05 CONECT C07 3 C04 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 4 N11 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 C18 C23 CONECT C18 3 C14 C17 C24 CONECT N19 3 C01 C27 H19 CONECT C20 4 N16 H201 H202 H203 CONECT C21 3 C22 C24 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 3 C18 C21 H24 CONECT C25 4 C02 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 N19 C26 O28 CONECT O28 1 C27 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET IDN 50 HETSYN IDN INDOLE NAPHTHYRIDINONE HETNAM IDN (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO- HETNAM 2 IDN 5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE FORMUL IDN C22 H22 N4 O2 RESIDUE IDO 1 END HET IDO 1 HETNAM IDO IODO GROUP FORMUL IDO I1 RESIDUE IDP 41 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET IDP 41 HETNAM IDP INOSINE-5'-DIPHOSPHATE FORMUL IDP C10 H14 N4 O11 P2 RESIDUE IDR 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET IDR 23 HETNAM IDR L-IDURONIC ACID FORMUL IDR C6 H10 O7 RESIDUE IDS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET IDS 27 HETSYN IDS O2-SULFO-GLUCURONIC ACID HETNAM IDS 2-O-sulfo-alpha-L-idopyranuronic acid FORMUL IDS C6 H10 O10 S1 RESIDUE IDT 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET IDT 21 HETNAM IDT 4,5-DEHYDRO-L-IDURONIC ACID FORMUL IDT C6 H8 O7 RESIDUE IDU 27 CONECT O1 2 C4 HO1 CONECT C1 4 C2 O5 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 O1 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 H8 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H9 CONECT O4 2 C1 H10 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H8 1 O62 CONECT H9 1 O3S CONECT H10 1 O4 END HET IDU 27 HETNAM IDU 2-O-sulfo-beta-L-altropyranuronic acid FORMUL IDU C6 H10 O10 S1 RESIDUE IDX 27 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HO2S CONECT O3S 1 S CONECT O9 2 C1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT O10 2 C4 H10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO61 1 O61 CONECT HO2S 1 O2S CONECT H9 1 O9 CONECT H10 1 O10 END HET IDX 27 HETNAM IDX 2-O-sulfo-alpha-L-gulopyranuronic acid FORMUL IDX C6 H10 O10 S1 RESIDUE IDY 30 CONECT S 4 O2 OS1 OS2 OS3 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 S C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O61 O62 CONECT C7 4 O1 H7 H7A H7B CONECT O61 1 C6 CONECT O62 2 C6 HO62 CONECT OS1 1 S CONECT OS2 1 S CONECT OS3 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO62 1 O62 CONECT HOS3 1 OS3 END HET IDY 30 HETNAM IDY methyl 2-O-sulfo-alpha-L-idopyranosiduronic acid FORMUL IDY C7 H12 O10 S1 RESIDUE IDZ 28 CONECT C1 3 C2 C17 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 NAI CONECT C7 3 C6 N8 NAL CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 NAL CONECT N16 3 C17 NAI H16 CONECT C17 3 C1 C5 N16 CONECT NAL 2 C7 C14 CONECT NAI 2 C6 N16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 N16 END HET IDZ 28 HETNAM IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE FORMUL IDZ C14 H10 N4 RESIDUE IE2 38 CONECT CAA 4 CAP HAA HAAA HAAB CONECT NAB 3 SAX HNAB HNAA CONECT OAC 1 SAX CONECT OAD 1 SAX CONECT CAE 3 CAJ CAP HAE CONECT CAF 3 CAH CAQ HAF CONECT CAG 3 CAI CAQ HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 NAM CAS HAK CONECT CAL 4 SAO CAS HAL HALA CONECT NAM 2 CAK NAW CONECT NAN 2 CAP CAU CONECT SAO 2 CAL CAU CONECT CAP 3 CAA CAE NAN CONECT CAQ 3 CAF CAG NAW CONECT CAR 3 CAH CAI SAX CONECT CAS 3 CAK CAL CAV CONECT CAT 3 CAJ CAU CAV CONECT CAU 3 NAN SAO CAT CONECT CAV 3 CAS CAT NAW CONECT NAW 3 NAM CAQ CAV CONECT SAX 4 NAB OAC OAD CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET IE2 38 HETNAM IE2 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin- HETNAM 2 IE2 1(4H)-yl)benzenesulfonamide FORMUL IE2 C16 H14 N4 O2 S2 RESIDUE IE4 35 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C09 H10 CONECT C19 3 C20 N18 H19 CONECT C15 3 C14 N16 H15 CONECT C22 3 C21 C14 C17 CONECT C14 3 C15 C22 C12 CONECT C12 3 C11 C14 S13 CONECT C17 3 C22 N18 N16 CONECT C09 3 C10 S13 S06 CONECT C04 4 C03 N05 H041 H042 CONECT C03 4 C04 N02 H031 H032 CONECT N18 3 C19 C17 H18 CONECT N16 2 C15 C17 CONECT N05 3 C04 S06 H05 CONECT N02 3 C03 H021 H022 CONECT O07 1 S06 CONECT O08 1 S06 CONECT S13 2 C12 C09 CONECT S06 4 C09 N05 O07 O08 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 N05 CONECT H021 1 N02 CONECT H022 1 N02 END HET IE4 35 HETNAM IE4 N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiop HETNAM 2 IE4 hene-2-sulfonamide FORMUL IE4 C13 H14 N4 O2 S2 RESIDUE IE6 38 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C06 3 C07 C05 H06 CONECT C03 3 C04 C02 H03 CONECT C07 3 C06 N08 H07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C06 C04 C11 CONECT C11 3 C12 C05 S15 CONECT C02 3 C03 C01 N10 CONECT C09 3 C04 N08 N10 CONECT C14 3 C13 S15 S16 CONECT C01 4 C02 H011 H012 H013 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N08 2 C07 C09 CONECT N10 3 C02 C09 H10 CONECT N19 3 C20 S16 H19 CONECT N22 3 C21 H221 H222 CONECT O17 1 S16 CONECT O18 1 S16 CONECT S15 2 C11 C14 CONECT S16 4 C14 N19 O17 O18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H03 1 C03 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H10 1 N10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H19 1 N19 CONECT H221 1 N22 CONECT H222 1 N22 END HET IE6 38 HETNAM IE6 N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4 HETNAM 2 IE6 -yl}thiophene-2-sulfonamide FORMUL IE6 C14 H16 N4 O2 S2 RESIDUE IE8 50 CONECT C 4 N C1 H HA CONECT N 3 C HN HNA CONECT O 2 C1 C2 CONECT C1 4 C O C18 H1 CONECT N1 2 C3 C4 CONECT O1 2 C7 C8 CONECT C2 3 O C3 C10 CONECT N2 3 C12 C13 HN2 CONECT C3 3 N1 C2 H3 CONECT N3 2 C13 C14 CONECT C4 3 N1 C5 C9 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C6 H7 CONECT C8 3 O1 C5 H8 CONECT C9 3 C4 C10 C11 CONECT C10 3 C2 C9 H10 CONECT C11 3 C9 C12 C17 CONECT C12 3 N2 C11 H12 CONECT C13 3 N2 N3 C17 CONECT C14 3 N3 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C13 C16 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET IE8 50 HETNAM IE8 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-py HETNAM 2 IE8 rrolo[2,3-b]pyridin-3-yl}pyridine FORMUL IE8 C24 H20 N4 O2 RESIDUE IEL 30 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG' HB HBA CONECT CG' 4 CB CG HG' HG'A CONECT CG 4 CG' CD HG HGA CONECT CD 4 CG NE HD HDA CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 CH2 CONECT NH1 2 CZ HNH1 CONECT CH2 4 CZ HH2 HH2A HH2B CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG' 1 CG' CONECT HG'A 1 CG' CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HH2B 1 CH2 END HET IEL 30 HETNAM IEL N~6~-[(1Z)-ethanimidoyl]-L-lysine FORMUL IEL C8 H17 N3 O2 RESIDUE IEM 38 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O7 O6 H6 CONECT O7 2 C6 C7 CONECT C7 4 O7 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C12 N5 O11 CONECT C12 4 C11 H121 H122 H123 CONECT N5 3 C5 C11 HN5 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT H1A 1 O1A CONECT HO4 1 O4 END HET IEM 38 HETSYN IEM ISOBUTYL ETHER MIMETIC HETNAM IEM 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN- HETNAM 2 IEM 2-CARBOXYLIC ACID FORMUL IEM C12 H19 N1 O6 RESIDUE IEO 37 CONECT N01 3 C01 H011 H012 CONECT C01 3 N01 O01 C02 CONECT O01 1 C01 CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O1 C11 CONECT O1 2 C05 C06 CONECT C06 4 O1 C07 C10 H06 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N02 H081 H082 CONECT N02 3 C08 C09 H02 CONECT C09 4 N02 C10 H091 H092 CONECT C10 4 C06 C09 H101 H102 CONECT C11 3 C05 C12 C14 CONECT C12 3 C11 C13 C1 CONECT C13 3 C12 N03 H13 CONECT N03 3 C13 C14 HA CONECT C14 3 C02 C11 N03 CONECT C1 2 C12 N1 CONECT N1 1 C1 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H02 1 N02 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H13 1 C13 CONECT HA 1 N03 END HET IEO 37 HETNAM IEO 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide FORMUL IEO C15 H16 N4 O2 RESIDUE IET 35 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 H71 H72 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C8 3 C7 N1 N3 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 N5 S2 CONECT N5 3 C9 C11 HN5 CONECT S2 1 C9 CONECT N3 2 C8 HN3 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET IET 35 HETNAM IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-E HETNAM 2 IET THYL]-THIOUREA FORMUL IET C16 H12 Cl2 N4 S1 RESIDUE IEY 41 CONECT CA1 3 CB1 C1 HA1 CONECT CB1 3 CA1 CG1 HB1 CONECT CG1 3 CB1 CD3 N21 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 2 C2 H2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO1 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CD3 3 CG1 NE1 HD3 CONECT NE1 3 CD3 C22 HA CONECT N21 2 CG1 C22 CONECT C22 3 NE1 N21 H22 CONECT OXT 2 C HXT CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT H2 1 O2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO1 1 OH CONECT HD3 1 CD3 CONECT HA 1 NE1 CONECT H22 1 C22 CONECT HXT 1 OXT END HET IEY 41 HETNAM IEY 2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(P-HYDROXYBENZYLIDEN HETNAM 2 IEY E)-5-IMIDAZOLINONE FORMUL IEY C17 H16 N4 O4 RESIDUE IFA 39 CONECT FAF 1 CAT CONECT CAT 3 FAF CAJ CAY CONECT CAJ 3 CAT CAS HAJ CONECT CAS 3 CAJ FAE CAH CONECT FAE 1 CAS CONECT CAH 3 CAS CAI HAH CONECT CAI 3 CAH CAY HAI CONECT CAY 3 CAT CAI CAW CONECT CAW 3 CAY CAL CAK CONECT CAL 3 CAW CAX HAL CONECT CAK 3 CAW CAU HAK CONECT CAU 3 CAK IAG CAV CONECT IAG 1 CAU CONECT CAV 3 CAU OAD CAX CONECT OAD 2 CAV HOAD CONECT CAX 3 CAL CAV CAR CONECT CAR 3 CAX OAC NAO CONECT OAC 1 CAR CONECT NAO 3 CAR CAM HNAO CONECT CAM 4 NAO CAN HAM1 HAM2 CONECT CAN 4 CAM CAQ HAN1 HAN2 CONECT CAQ 3 CAN OAB OAP CONECT OAB 1 CAQ CONECT OAP 2 CAQ CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HOAD 1 OAD CONECT HNAO 1 NAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET IFA 39 HETNAM IFA METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL HETNAM 2 IFA )CARBONYL]-BETA-ALANINATE FORMUL IFA C17 H14 F2 I1 N1 O4 RESIDUE IFB 36 CONECT OAP 1 CAQ CONECT CAQ 3 OAP OAB CAN CONECT OAB 2 CAQ HOAB CONECT CAN 4 CAQ CAM HAN1 HAN2 CONECT CAM 4 CAN NAO HAM1 HAM2 CONECT NAO 3 CAM CAR HNAO CONECT CAR 3 NAO OAC CAX CONECT OAC 1 CAR CONECT CAX 3 CAR CAL CAV CONECT CAL 3 CAX CAW HAL CONECT CAV 3 CAX OAD CAU CONECT OAD 2 CAV HOAD CONECT CAU 3 CAV IAG CAK CONECT IAG 1 CAU CONECT CAK 3 CAU CAW HAK CONECT CAW 3 CAL CAK CAY CONECT CAY 3 CAW CAT CAI CONECT CAT 3 CAY FAF CAJ CONECT FAF 1 CAT CONECT CAI 3 CAY CAH HAI CONECT CAH 3 CAI CAS HAH CONECT CAS 3 CAH FAE CAJ CONECT FAE 1 CAS CONECT CAJ 3 CAT CAS HAJ CONECT HOAB 1 OAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HNAO 1 NAO CONECT HAL 1 CAL CONECT HOAD 1 OAD CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET IFB 36 HETNAM IFB N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBON HETNAM 2 IFB YL]-BETA-ALANINE FORMUL IFB C16 H12 F2 I1 N1 O4 RESIDUE IFC 52 CONECT C1A 4 C1Y H1A H1AA H1AB CONECT C1Y 3 C1A C1Q N1S CONECT C1Q 3 C1Y N2G H1Q CONECT N1S 2 C1Y C1L CONECT C1L 3 N1S N2G H1L CONECT N2G 3 C1Q C1L C2C CONECT C2C 3 N2G C1M C1P CONECT C1M 3 C2C C2B H1M CONECT C1P 3 C2C C2D H1P CONECT C2D 3 C1P C2H C1O CONECT C2H 4 C2D F1F F1G F1E CONECT F1F 1 C2H CONECT F1G 1 C2H CONECT F1E 1 C2H CONECT C1O 3 C2D C2B H1O CONECT C2B 3 C1M C1O C1W CONECT C1W 3 C2B O1C N1T CONECT O1C 1 C1W CONECT N1T 3 C1W C2A HN1T CONECT C2A 3 N1T C1N C1K CONECT C1N 3 C2A C2E H1N CONECT C1K 3 C2A C1J H1K CONECT C1J 3 C1K C1Z H1J CONECT C1Z 3 C1J C1B C2E CONECT C1B 4 C1Z H1B H1BA H1BB CONECT C2E 3 C1N C1Z N1U CONECT N1U 3 C2E C1X HN1U CONECT C1X 3 N1U O1D C2F CONECT O1D 1 C1X CONECT C2F 3 C1X C1I O1V CONECT C1I 3 C2F C1H H1I CONECT C1H 3 C1I N1R H1H CONECT N1R 2 C1H O1V CONECT O1V 2 C2F N1R CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1Q 1 C1Q CONECT H1L 1 C1L CONECT H1M 1 C1M CONECT H1P 1 C1P CONECT H1O 1 C1O CONECT HN1T 1 N1T CONECT H1N 1 C1N CONECT H1K 1 C1K CONECT H1J 1 C1J CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HN1U 1 N1U CONECT H1I 1 C1I CONECT H1H 1 C1H END HET IFC 52 HETSYN IFC N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluo HETSYN 2 IFC romethyl)benzamido)phenyl)isoxazole-5-carboxamide HETNAM IFC N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl HETNAM 2 IFC uoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-car HETNAM 3 IFC boxamide FORMUL IFC C23 H18 F3 N5 O3 RESIDUE IFG 30 CONECT N1 3 C2 C9 HN1 CONECT C2 4 N1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 C9 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 4 N1 C5 HC91 HC92 CONECT N2 3 C2 C7 HN2 CONECT O7 1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET IFG 30 HETNAM IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL HETNAM 2 IFG -PIPERIDINE FORMUL IFG C8 H16 N2 O4 RESIDUE IFL 22 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 3 C3 N O2 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O2 1 C2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET IFL 22 HETSYN IFL ISOFAGOMINE LACTAM HETNAM IFL (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-O HETNAM 2 IFL NE FORMUL IFL C6 H11 N1 O4 RESIDUE IFM 23 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N H2C1 H2C2 CONECT N 3 C2 C1 H CONECT C1 4 N C5 H1C1 H1C2 CONECT C5 4 C4 C1 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET IFM 23 HETSYN IFM (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL HETNAM IFM 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE FORMUL IFM C6 H13 N1 O3 RESIDUE IFP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 2 C4A HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 3 C5A H7A1 H7A2 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT HN4 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A END HET IFP 16 HETSYN IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE HETNAM IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMI HETNAM 2 IFP NE FORMUL IFP C6 H4 F3 N3 RESIDUE IFS 39 CONECT C1 3 P1 C2 C6 CONECT O1 1 P1 CONECT P1 4 C1 O1 O21 O22 CONECT S1 2 C7 HS1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S1 C2 H7 H7A CONECT C101 4 C81 H101 H10A H10B CONECT C102 4 C82 H102 H10C H10D CONECT O21 2 P1 C82 CONECT O22 2 P1 C81 CONECT C81 4C101 O22 C91 H81 CONECT C82 4C102 O21 C92 H82 CONECT C91 4 C81 H91 H91A H91B CONECT C92 4 C82 H92 H92A H92B CONECT HS1 1 S1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H101 1C101 CONECT H10A 1C101 CONECT H10B 1C101 CONECT H102 1C102 CONECT H10C 1C102 CONECT H10D 1C102 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H91 1 C91 CONECT H91A 1 C91 CONECT H91B 1 C91 CONECT H92 1 C92 CONECT H92A 1 C92 CONECT H92B 1 C92 END HET IFS 39 HETSYN IFS Diisopropyl 2-(sulfanylmethyl)phenylphosphonate HETNAM IFS bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonat HETNAM 2 IFS e FORMUL IFS C13 H21 O3 P1 S1 RESIDUE IG 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT N6 3 C6 H61 H62 CONECT O2 1 C2 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO2' 1 O2' CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1 1 N1 END HET IG 38 HETNAM IG ISOGUANOSINE-5'-MONOPHOSPHATE FORMUL IG C10 H14 N5 O8 P1 RESIDUE IGA 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN7 1 N7 END HET IGA 16 HETSYN IGA Isoguanine HETNAM IGA 6-amino-3,7-dihydro-2H-purin-2-one FORMUL IGA C5 H5 N5 O1 RESIDUE IGC 144 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 O1 C17 H16 CONECT O1 2 C16 HO1 CONECT C17 4 C16 C18 N1 H17 CONECT C18 4 C17 O2 H181 H182 CONECT O2 2 C18 C19 CONECT C19 4 O2 O3 C36 H19 CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 C22 H20 CONECT C21 4 C20 O4 H211 H212 CONECT O4 2 C21 HO4 CONECT C22 4 C20 O5 C35 H22 CONECT O5 2 C22 C23 CONECT C23 4 O5 O6 C34 H23 CONECT O6 2 C23 C24 CONECT C24 4 O6 C25 C26 H24 CONECT C25 4 C24 O7 H251 H252 CONECT O7 2 C25 HO7 CONECT C26 4 C24 O8 C27 H26 CONECT O8 2 C26 HO8 CONECT C27 4 C26 O9 C34 H27 CONECT O9 2 C27 C28 CONECT C28 4 O9 O10 C33 H28 CONECT O10 2 C28 C29 CONECT C29 4 O10 C30 C31 H29 CONECT C30 4 C29 O11 H301 H302 CONECT O11 2 C30 H11 CONECT C31 4 C29 O12 C32 H31 CONECT O12 2 C31 H12 CONECT C32 4 C31 O13 C33 H32 CONECT O13 2 C32 H13 CONECT C33 4 C28 C32 O14 H33 CONECT O14 2 C33 H1 CONECT C34 4 C23 C27 O15 H34 CONECT O15 2 C34 H2 CONECT C35 4 C22 O16 C36 H35 CONECT O16 2 C35 H3 CONECT C36 4 C19 C35 O17 H36 CONECT O17 2 C36 H4 CONECT N1 3 C17 C37 HN1 CONECT C37 3 N1 O18 C38 CONECT O18 1 C37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT HO8 1 O8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H11 1 O11 CONECT H31 1 C31 CONECT H12 1 O12 CONECT H32 1 C32 CONECT H13 1 O13 CONECT H33 1 C33 CONECT H1 1 O14 CONECT H34 1 C34 CONECT H2 1 O15 CONECT H35 1 C35 CONECT H3 1 O16 CONECT H36 1 C36 CONECT H4 1 O17 CONECT HN1 1 N1 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET IGC 144 HETSYN IGC ISOGLOBOTRIHEXOSYLCERAMIDE HETNAM IGC N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA HETNAM 2 IGC -D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}ME HETNAM 3 IGC THYL)-2-HYDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE FORMUL IGC C44 H81 N1 O18 RESIDUE IGL 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB CD2 HG22 HG23 CONECT CD1 3 CG1 CE1 CD2 CONECT CE1 3 CD1 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CH2 3 CH1 CE2 HH2 CONECT CE2 3 CH2 CD2 HE2 CONECT CD2 3 CG2 CD1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HE2 1 CE2 END HET IGL 27 HETNAM IGL ALPHA-AMINO-2-INDANACETIC ACID FORMUL IGL C11 H13 N1 O2 RESIDUE IGM 63 CONECT O25 1 S21 CONECT S21 4 O25 O24 N23 C18 CONECT O24 1 S21 CONECT N23 3 S21 C27 C28 CONECT C27 4 N23 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N23 C30 H281 H282 CONECT C18 3 S21 C22 C16 CONECT C22 3 C18 CL2 C19 CONECT CL2 1 C22 CONECT C19 3 C22 C17 H19 CONECT C17 3 C19 CL1 C14 CONECT CL1 1 C17 CONECT C16 3 C18 C14 H16 CONECT C14 3 C17 C16 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 H10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C1 C8 CONECT C1 3 C2 C3 C4 CONECT C8 4 C3 N12 H81C H82C CONECT N12 3 C8 C9 C32 CONECT C9 4 N12 C4 H91C H92C CONECT C4 4 C1 C9 H41C H42C CONECT C32 4 N12 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 O39 C35 CONECT O39 2 C36 H39 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H10 1 N10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H39 1 O39 CONECT H35 1 C35 END HET IGM 63 HETNAM IGM 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methy HETNAM 2 IGM l]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholi HETNAM 3 IGM n-4-ylsulfonyl-benzamide FORMUL IGM C26 H24 Cl2 N4 O5 S2 RESIDUE IGN 69 CONECT C1 3 O2 N3 C12 CONECT O2 1 C1 CONECT N3 3 C1 C4 H31 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H71 CONECT C8 3 N7 N9 N10 CONECT N9 2 C8 H91 CONECT N10 3 C8 H101 H102 CONECT N11 3 C12 C16 C32 CONECT C12 4 C1 N11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT O31 1 C32 CONECT C32 3 N11 O31 C33 CONECT C33 4 C32 C34 N21 H331 CONECT C34 4 C33 C52 H341 H342 CONECT C51 4 C52 C56 H511 H512 CONECT C52 4 C34 C51 C53 H521 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C51 C55 H561 H562 CONECT N21 3 C33 C22 H211 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H251 CONECT H31 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 N7 CONECT H91 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H211 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 O25 END HET IGN 69 HETSYN IGN INOGATRAN (ASTRA-ZENECA) HETNAM IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL HETNAM 2 IGN )AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXO HETNAM 3 IGN ETHYL]AMINO}ACETIC ACID FORMUL IGN C21 H38 N6 O4 RESIDUE IGP 33 CONECT C1 4 OP4 C2 H11 H12 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 CG H3 CONECT O3 2 C3 HO3 CONECT CG 3 C3 CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HN1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HN1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET IGP 33 HETNAM IGP INDOLE-3-GLYCEROL PHOSPHATE FORMUL IGP C11 H14 N1 O6 P1 RESIDUE IGU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT N1 2 C6 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN3 1 N3 END HET IGU 37 HETNAM IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE FORMUL IGU C10 H14 N5 O7 P1 RESIDUE IH1 65 CONECT C27 3 C28 C26 BR CONECT C28 3 C27 C29 HC28 CONECT C29 3 C28 C24 HC29 CONECT C24 3 C29 C25 S CONECT C25 3 C24 C26 HC25 CONECT C26 3 C27 C25 HC26 CONECT BR 1 C27 CONECT S 4 C24 O1 O2 C23 CONECT O1 1 S CONECT O2 1 S CONECT C23 4 S C22 H231 H232 CONECT C22 4 C23 N20 H221 H222 CONECT C13 4 C14 N18 C12 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 C16 HC15 CONECT C16 4 C15 N17 H161 H162 CONECT C19 3 N17 O19 N20 CONECT C21 3 N18 O21 N20 CONECT N17 3 C16 C19 N18 CONECT N18 3 C13 C21 N17 CONECT O21 1 C21 CONECT O19 1 C19 CONECT N20 3 C22 C19 C21 CONECT C12 3 C13 O12 N9 CONECT O12 1 C12 CONECT C1 4 C2 N9 HC11 HC12 CONECT C2 4 C1 C3 C7 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT N9 3 C12 C1 HN9 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 3 C5 N11 N10 CONECT N11 3 C8 H111 H112 CONECT N10 2 C8 HN10 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN9 1 N9 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HN10 1 N10 END HET IH1 65 HETNAM IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8 HETNAM 2 IH1 -TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBO HETNAM 3 IH1 XYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH1 C23 H29 Br1 N6 O5 S1 RESIDUE IH2 75 CONECT N9 3 C1 C12 HN9 CONECT C1 4 N9 C2 H11 H12 CONECT N10 3 C8 H101 H102 CONECT N11 2 C8 HN11 CONECT C8 3 N10 N11 C5 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C8 C6 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32A CONECT C17 4 N18 C15 H171 H172 CONECT N18 3 C17 C20 N19 CONECT C20 3 N18 O20 N21 CONECT O20 1 C20 CONECT N21 3 C20 C22 C23 CONECT C22 3 N21 O22 N19 CONECT O22 1 C22 CONECT N19 3 N18 C22 C13 CONECT C13 4 N19 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C17 C14 C16 CONECT C12 3 N9 C13 O12 CONECT C16 4 C15 H161 H162 H163 CONECT O12 1 C12 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 C25 C31 H24 CONECT C28 3 C29 C27 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C24 C30 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT C34 3 C35 C33 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C31 H36 CONECT C31 3 C24 C36 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C34 C32 H33 CONECT HN9 1 N9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HN11 1 N11 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 END HET IH2 75 HETNAM IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA HETNAM 2 IH2 HYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC HETNAM 3 IH2 ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH2 C30 H36 N6 O3 RESIDUE IH3 76 CONECT C1 3 NC C2 C5 CONECT NC 3 C1 C3 HNC CONECT C3 3 NC NA NB CONECT NA 2 C3 C2 CONECT C2 3 C1 NA HC2 CONECT NB 3 C3 HNB1 HNB2 CONECT N10 3 C8 C11 HN10 CONECT C7 4 C8 C6 HC71 HC72 CONECT C8 4 N10 C7 C9 HC8 CONECT C9 4 C8 C4 HC91 HC92 CONECT C4 4 C9 C5 HC41 HC42 CONECT C5 4 C1 C4 C6 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT N20 3 C19 C21 C22 CONECT C19 3 N20 O19 N17 CONECT O19 1 C19 CONECT N17 3 C19 N18 C16 CONECT N18 3 N17 C21 C12 CONECT C21 3 N20 N18 O21 CONECT O21 1 C21 CONECT C16 4 N17 C14 H161 H162 CONECT C14 3 C16 C13 C15 CONECT C13 3 C14 C12 HC13 CONECT C12 4 N18 C13 C11 HC12 CONECT C15 4 C14 H151 H152 H153 CONECT C11 3 N10 C12 O11 CONECT O11 1 C11 CONECT C23 4 C22 C24 C30 HC23 CONECT C22 4 N20 C23 H221 H222 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C25 C27 HC26 CONECT C27 3 C26 C28 HC27 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C24 C28 HC29 CONECT C30 3 C23 C31 C35 CONECT C31 3 C30 C32 HC31 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C30 C34 HC35 CONECT HNC 1 NC CONECT HC2 1 C2 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HN10 1 N10 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC13 1 C13 CONECT HC12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC31 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 END HET IH3 76 HETNAM IH3 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA HETNAM 2 IH3 HYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC HETNAM 3 IH3 ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE FORMUL IH3 C31 H35 N7 O3 RESIDUE IH4 88 CONECT O27 1 C26 CONECT C26 3 O27 O28 C25 CONECT O28 2 C26 C29 CONECT C29 4 O28 H291 H292 H293 CONECT C25 4 C26 C24 H251 H252 CONECT C24 3 C25 C30 C23 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C21 H31 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C31 C22 C20 CONECT C20 3 C21 C32 C19 CONECT C32 3 C20 C33 H32 CONECT C33 3 C32 C17 H33 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C33 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C2 C4 CONECT C2 3 N3 C34 O1 CONECT C34 3 C2 C35 C44 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C43 C38 CONECT C43 3 C37 C44 H43 CONECT C44 3 C34 C43 H44 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT O1 1 C2 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 N7 H6C1 H6C2 CONECT N7 3 C6 C14 C8 CONECT C14 4 N7 C15 H141 H142 CONECT C15 4 C4 C14 H151 H152 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 3 C8 N10 N13 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C9 C12 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 END HET IH4 88 HETNAM IH4 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL) FORMUL IH4 C37 H44 N4 O3 RESIDUE IH5 39 CONECT O3 2 C15 HO3 CONECT C15 3 O3 O4 C13 CONECT O4 1 C15 CONECT C13 4 C15 C01 H131 H132 CONECT C01 3 C13 C11 C03 CONECT C11 3 C01 C09 H11 CONECT C09 3 C11 C07 CL6 CONECT C07 3 C09 O2 C05 CONECT O2 2 C07 C2 CONECT C2 3 O2 C12 C4 CONECT C12 3 C2 C10 H12 CONECT C10 3 C12 C8 H10 CONECT C8 3 C10 O1 C6 CONECT O1 2 C8 HO1 CONECT C6 3 C8 C4 C14 CONECT C4 3 C2 C6 H4 CONECT C14 4 C6 C16 C18 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C18 4 C14 H181 H182 H183 CONECT C05 3 C07 C03 CL5 CONECT C03 3 C01 C05 H03 CONECT CL5 1 C05 CONECT CL6 1 C09 CONECT HO3 1 O3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H03 1 C03 END HET IH5 39 HETSYN IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]AC HETSYN 2 IH5 ETIC ACID HETNAM IH5 {3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENY HETNAM 2 IH5 L}ACETIC ACID FORMUL IH5 C17 H16 Cl2 O4 RESIDUE IH6 48 CONECT C1 4 C2 H11 H12 H13 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O1 H41 H42 CONECT O1 2 C4 C5 CONECT C5 3 O1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S1 4 C8 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C11 C14 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 S2 H121 H122 CONECT S2 2 C12 C13 CONECT C13 4 S2 C14 C16 C17 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O4 N2 CONECT O4 1 C15 CONECT N2 3 C15 O5 HN2 CONECT O5 2 N2 HO5 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET IH6 48 HETNAM IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2, HETNAM 2 IH6 2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL IH6 C17 H22 N2 O5 S2 RESIDUE IH9 28 CONECT OAD 1 SAO CONECT SAO 4 OAD OAA OAB CAJ CONECT OAA 2 SAO H11 CONECT OAB 1 SAO CONECT CAJ 4 SAO CAI H1 H12 CONECT CAI 4 CAJ NAL H2 H13 CONECT NAL 3 CAI CAK H3 CONECT CAK 4 NAL CAN H4 H5 CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H6 CONECT CAG 3 CAN CAE H7 CONECT CAE 3 CAG CAF H8 CONECT CAF 3 CAE CAM H9 CONECT CAM 3 CAH CAF OAC CONECT OAC 2 CAM H10 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 NAL CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAH CONECT H7 1 CAG CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 OAC CONECT H11 1 OAA CONECT H12 1 CAJ CONECT H13 1 CAI END HET IH9 28 HETNAM IH9 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid FORMUL IH9 C9 H13 N1 O4 S1 RESIDUE IHA 51 CONECT O27 2 C25 H1 CONECT C25 3 O27 O26 C24 CONECT O26 1 C25 CONECT C24 4 C25 O23 H2 H3 CONECT O23 2 C24 C22 CONECT C22 3 O23 C21 C28 CONECT C21 3 C22 C20 H4 CONECT C28 3 C22 C29 H5 CONECT C29 3 C28 C30 H6 CONECT C30 3 C29 C20 S31 CONECT C20 3 C21 C30 N19 CONECT N19 2 C20 C18 CONECT S31 2 C30 C18 CONECT C18 3 N19 S31 C17 CONECT C17 4 C18 N16 H7 H8 CONECT N16 3 C17 C15 H9 CONECT C15 3 N16 N14 N32 CONECT N14 2 C15 N13 CONECT N13 2 N14 C12 CONECT C12 3 N13 C11 H10 CONECT N32 2 C15 C11 CONECT C11 3 C12 N32 C10 CONECT C10 3 C11 C3 C7 CONECT C3 3 C10 O2 C4 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11 H12 H13 CONECT C7 3 C10 O8 C6 CONECT O8 2 C7 C9 CONECT C9 4 O8 H14 H15 H16 CONECT C6 3 C7 C5 H17 CONECT C5 3 C6 C4 H18 CONECT C4 3 C3 C5 H19 CONECT H1 1 O27 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C21 CONECT H5 1 C28 CONECT H6 1 C29 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 N16 CONECT H10 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C6 CONECT H18 1 C5 CONECT H19 1 C4 END HET IHA 51 HETNAM IHA {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino HETNAM 2 IHA }methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid FORMUL IHA C21 H19 N5 O5 S1 RESIDUE IHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 I3 C4 CONECT I3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET IHB 16 HETNAM IHB 3-IODO-4-HYDROXYBENZOIC ACID FORMUL IHB C7 H5 I1 O3 RESIDUE IHC 43 CONECT CL1 1 C13 CONECT CL2 1 C17 CONECT C1 3 O1 C2 O2 CONECT N1 3 C8 C9 H1 CONECT O1 2 C1 H2 CONECT C2 4 C1 O3 H3 H4 CONECT N2 2 N3 C9 CONECT O2 1 C1 CONECT C3 3 O3 C4 C19 CONECT N3 2 N2 C10 CONECT O3 2 C2 C3 CONECT C4 3 C3 C5 H5 CONECT N4 2 C9 C11 CONECT C5 3 C4 C6 H6 CONECT N5 2 C7 C18 CONECT C6 3 C5 C18 S CONECT C7 3 N5 C8 S CONECT C8 4 N1 C7 H7 H8 CONECT C9 3 N1 N2 N4 CONECT C10 3 N3 C11 H9 CONECT C11 3 N4 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 CL1 C12 C14 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 CL2 C12 C16 CONECT C18 3 N5 C6 C19 CONECT C19 3 C3 C18 H13 CONECT S 2 C6 C7 CONECT H1 1 N1 CONECT H2 1 O1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C19 END HET IHC 43 HETNAM IHC {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino} HETNAM 2 IHC methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid FORMUL IHC C19 H13 Cl2 N5 O3 S1 RESIDUE IHD 50 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 I1 H21 H22 CONECT I1 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET IHD 50 HETNAM IHD 1-IODOHEXADECANE FORMUL IHD C16 H33 I1 RESIDUE IHE 55 CONECT C01 4 C04 N06 H011 H012 CONECT C02 4 N03 C05 H021 H022 CONECT N03 3 C02 C04 C15 CONECT C04 4 C01 N03 H041 H042 CONECT C05 4 C02 N06 H051 H052 CONECT N06 3 C01 C05 C16 CONECT C15 4 N03 H151 H152 H153 CONECT C16 4 N06 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C21 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C26 CONECT C21 3 N18 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 C27 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 N28 CONECT C26 3 N20 C21 C25 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT N35 1 C27 CONECT C27 2 C23 N35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET IHE 55 HETSYN IHE NVP-ABE854 HETNAM IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL HETNAM 2 IHE ]-9H-PURINE-2-CARBONITRILE FORMUL IHE C19 H28 N8 RESIDUE IHG 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 NE H21 CONECT C3 4 C2 H31 H32 H33 CONECT NE 3 C2 CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HH11 CONECT NH2 2 CZ HH21 CONECT OH 2 NH1 HH1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH1 1 OH END HET IHG 19 HETNAM IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE FORMUL IHG C4 H11 N3 O1 RESIDUE IHH 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C3 C5 N7 CONECT C8 3 N9 N7 N11 CONECT C10 3 C5 N21 N9 CONECT C12 3 C13 N11 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C28 4 C29 C27 H28 H28A CONECT C29 4 C28 C27 H29 H29A CONECT C27 4 C28 C29 C24 H27 CONECT C24 3 C27 C23 N25 CONECT C23 3 C24 C22 H23 CONECT N25 3 C24 N26 H181 CONECT N26 2 N25 C22 CONECT C22 3 C23 N26 N21 CONECT N21 3 C10 C22 H19 CONECT N9 2 C8 C10 CONECT N7 2 C6 C8 CONECT N11 3 C8 C12 HN11 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C18 4 C15 C19 H18 H18A CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H27 1 C27 CONECT H23 1 C23 CONECT HN11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H181 1 N25 CONECT H19 1 N21 END HET IHH 48 HETNAM IHH [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin HETNAM 2 IHH -2-yl}amino)phenyl]acetonitrile FORMUL IHH C22 H19 N7 RESIDUE IHI 56 CONECT C01 3 N02 N05 H01 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 C07 CONECT C04 3 C03 N05 N08 CONECT N05 3 C01 C04 C12 CONECT C07 3 C03 N09 N11 CONECT N08 2 C04 C10 CONECT N09 2 C07 C10 CONECT C10 3 N08 N09 C26 CONECT N11 3 C07 C32 H11 CONECT C12 4 N05 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT N27 1 C26 CONECT C32 3 N11 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 O38 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C26 2 C10 N27 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N51 H411 H412 CONECT N51 3 C41 C52 C55 CONECT C52 3 N51 N53 H52 CONECT N53 2 C52 C54 CONECT C54 3 N53 C55 H54 CONECT C55 3 N51 C54 H55 CONECT H01 1 C01 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H55 1 C55 END HET IHI 56 HETSYN IHI NVP-ABI491 HETNAM IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMIN HETNAM 2 IHI O]-9H-PURINE-2-CARBONITRILE FORMUL IHI C23 H24 N8 O1 RESIDUE IHJ 66 CONECT N01 3 C02 C07 C16 CONECT C02 3 N01 N03 H02 CONECT N03 2 C02 C08 CONECT C05 3 N06 N10 C12 CONECT N06 2 C05 C07 CONECT C07 3 N01 N06 C08 CONECT C08 3 N03 C07 C09 CONECT C09 3 C08 N10 N11 CONECT N10 2 C05 C09 CONECT N11 3 C09 C30 H11 CONECT N13 1 C12 CONECT C16 4 N01 C17 C20 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C16 C19 H201 H202 CONECT C30 3 N11 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 O40 CONECT O40 2 C35 C41 CONECT C41 4 O40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N51 H431 H432 CONECT N51 3 C43 C52 C56 CONECT C52 4 N51 C53 H521 H522 CONECT C53 4 C52 N54 H531 H532 CONECT N54 3 C53 C55 C61 CONECT C55 4 N54 C56 H551 H552 CONECT C56 4 N51 C55 H561 H562 CONECT C61 4 N54 H611 H612 H613 CONECT C12 2 C05 N13 CONECT H02 1 C02 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 END HET IHJ 66 HETSYN IHJ NVP-ABJ688 HETNAM IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY HETNAM 2 IHJ ]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE FORMUL IHJ C25 H32 N8 O1 RESIDUE IHM 67 CONECT C01 3 C02 C06 O07 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 C16 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 O11 CONECT O07 2 C01 C08 CONECT C08 4 O07 F09 F10 H4 CONECT F09 1 C08 CONECT F10 1 C08 CONECT O11 2 C06 C12 CONECT C12 4 O11 C13 H5 H6 CONECT C13 4 C12 C14 C15 H7 CONECT C14 4 C13 C15 H8 H9 CONECT C15 4 C13 C14 H10 H11 CONECT C16 4 C04 N22 C32 H12 CONECT O17 1 N37 CONECT C18 3 C19 N22 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 N21 C23 CONECT N21 2 C20 N22 CONECT N22 3 C16 C18 N21 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 N29 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C23 C27 H19 CONECT N29 3 C25 C30 H20 CONECT C30 3 N29 O31 C33 CONECT O31 1 C30 CONECT C32 4 C16 C34 H21 H22 CONECT C33 4 C30 H23 H24 H25 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 H26 CONECT C36 3 C35 N37 H27 CONECT N37 3 O17 C36 C38 CONECT C38 3 N37 C39 H28 CONECT C39 3 C34 C38 H29 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C24 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 N29 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C35 CONECT H27 1 C36 CONECT H28 1 C38 CONECT H29 1 C39 END HET IHM 67 HETNAM IHM N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluorometh HETNAM 2 IHM oxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3- HETNAM 3 IHM yl}phenyl)acetamide FORMUL IHM C29 H28 F2 N4 O4 RESIDUE IHP 54 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 P1 CONECT P1 4 O11 O21 O31 O41 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O41 2 P1 H41 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 1 P3 CONECT O33 2 P3 H33 CONECT O43 2 P3 H43 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O34 O44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT O44 2 P4 H44 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 1 P5 CONECT O35 2 P5 H35 CONECT O45 2 P5 H45 CONECT O16 2 C6 P6 CONECT P6 4 O16 O26 O36 O46 CONECT O26 1 P6 CONECT O36 2 P6 H36 CONECT O46 2 P6 H46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT H31 1 O31 xxCONECT H41 1 O41 xxCONECT H32 1 O32 xxCONECT H42 1 O42 xxCONECT H33 1 O33 xxCONECT H43 1 O43 xxCONECT H34 1 O34 xxCONECT H44 1 O44 xxCONECT H35 1 O35 xxCONECT H45 1 O45 xxCONECT H36 1 O36 xxCONECT H46 1 O46 END HET IHP 54 HETSYN IHP MYO-INOSITOL HEXAKISPHOSPHATE HETNAM IHP INOSITOL HEXAKISPHOSPHATE FORMUL IHP C6 H18 O24 P6 RESIDUE IHS 48 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 S1 CONECT S1 4 O1 O2 O3 O4 CONECT C2 4 C1 C3 O12 H2 CONECT O2 2 S1 HO2 CONECT S2 4 O12 O22 O32 O42 CONECT C3 4 C2 C4 O13 H3 CONECT O3 1 S1 CONECT S3 4 O13 O23 O33 O43 CONECT C4 4 C3 C5 O14 H4 CONECT O4 1 S1 CONECT S4 4 O14 O24 O34 O44 CONECT C5 4 C4 C6 O15 H5 CONECT S5 4 O15 O25 O35 O45 CONECT C6 4 C1 C5 O16 H6 CONECT S6 4 O16 O26 O36 O46 CONECT O12 2 C2 S2 CONECT O13 2 C3 S3 CONECT O14 2 C4 S4 CONECT O15 2 C5 S5 CONECT O16 2 C6 S6 CONECT O22 1 S2 CONECT O23 1 S3 CONECT O24 1 S4 CONECT O25 1 S5 CONECT O26 1 S6 CONECT O32 2 S2 HO32 CONECT O33 2 S3 HO33 CONECT O34 1 S4 CONECT O35 2 S5 HO35 CONECT O36 1 S6 CONECT O42 1 S2 CONECT O43 1 S3 CONECT O44 2 S4 HO44 CONECT O45 1 S5 CONECT O46 2 S6 HO46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT HO35 1 O35 CONECT HO44 1 O44 CONECT HO46 1 O46 END HET IHS 48 HETNAM IHS D-MYO-INOSITOL-HEXASULPHATE FORMUL IHS C6 H12 O24 S6 RESIDUE IHU 35 CONECT C51 4 O54 H511 H512 H513 CONECT O54 2 C51 C19 CONECT C19 3 O54 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O55 C23 CONECT O55 2 C22 H55 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 N17 CONECT N17 3 C18 C15 H17 CONECT C15 3 N17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O13 C3 CONECT O13 1 C12 CONECT C3 3 C12 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F10 C1 CONECT F10 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 CL11 CONECT CL11 1 C2 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H55 1 O55 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H14 1 N14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET IHU 35 HETSYN IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PH HETSYN 2 IHU ENYL)-UREA HETNAM IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHE HETNAM 2 IHU NYL)UREA FORMUL IHU C15 H12 Cl1 F1 N2 O4 RESIDUE IHX 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 O13 CONECT C6 3 C4 C5 H6 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 C9 N20 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C14 C10 CONECT C18 3 C19 N22 N20 CONECT C19 3 C18 N21 H19 CONECT N22 3 C18 C27 C26 CONECT C24 4 N23 C26 H24 H24A CONECT C27 4 N22 C25 H27 H27A CONECT F17 1 C14 CONECT C14 4 C12 F17 F15 F16 CONECT F15 1 C14 CONECT F16 1 C14 CONECT O13 2 C5 HO13 CONECT C10 3 C12 C9 H10 CONECT C9 3 C8 C10 N21 CONECT N21 2 C19 C9 CONECT N20 2 C8 C18 CONECT C25 4 C27 N23 H25 H25A CONECT N23 3 C24 C25 C28 CONECT C28 4 N23 H28 H28A H28B CONECT C26 4 N22 C24 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO13 1 O13 CONECT H10 1 C10 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H26 1 C26 CONECT H26A 1 C26 END HET IHX 47 HETNAM IHX 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinox HETNAM 2 IHX alin-5-yl]phenol FORMUL IHX C20 H19 F3 N4 O1 RESIDUE IHZ 47 CONECT FAE 1 CBD CONECT CBD 4 FAE FAF FAG CBB CONECT FAF 1 CBD CONECT FAG 1 CBD CONECT CBB 3 CBD CAP CAK CONECT CAP 3 CBB CAX HAP CONECT CAK 3 CBB CAH HAK CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAH CAX HAI CONECT CAX 3 CAP CAI NAS CONECT NAS 3 CAX CAV HNAS CONECT CAV 3 NAS OAD CAZ CONECT OAD 1 CAV CONECT CAZ 3 CAV CAQ CAL CONECT CAQ 3 CAZ CBC HAQ CONECT CAL 3 CAZ CAJ HAL CONECT CAJ 3 CAL CAW HAJ CONECT CAW 3 CAJ CAA CBC CONECT CAA 4 CAW HAA HAAA HAAB CONECT CBC 3 CAQ CAW NAT CONECT NAT 3 CBC CAY HNAT CONECT CAY 3 NAT CAO CAM CONECT CAO 3 CAY CBA HAO CONECT CAM 3 CAY NAR HAM CONECT NAR 2 CAM CAN CONECT CAN 3 NAR CBA HAN CONECT CBA 3 CAO CAN CAU CONECT CAU 3 CBA OAC NAB CONECT OAC 1 CAU CONECT NAB 3 CAU HNAB HNAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAS 1 NAS CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAT 1 NAT CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET IHZ 47 HETNAM IHZ 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}ph HETNAM 2 IHZ enyl)amino]pyridine-3-carboxamide FORMUL IHZ C21 H17 F3 N4 O2 RESIDUE II2 41 CONECT O1 1 C7 CONECT C7 3 O1 C6 N2 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 H11N H12N CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C20 CONECT N2 3 C7 C20 C8 CONECT C20 3 C1 N2 O2 CONECT O2 1 C20 CONECT C8 3 N2 C9 C19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C18 S CONECT C18 3 C11 C19 H18 CONECT C19 3 C8 C18 H19 CONECT S 2 C11 C12 CONECT C12 3 S C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N3 C16 CONECT N3 3 C15 H31N H32N CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H5 1 C5 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H16 1 C16 END HET II2 41 HETNAM II2 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOIND HETNAM 2 II2 OLE-1,3(2H)-DIONE FORMUL II2 C20 H15 N3 O2 S1 RESIDUE II4 30 CONECT C2 3 C3 N2 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 C30 H6 CONECT C9 4 C10 H91C H92C H93C CONECT N7 3 C5 C8 C80 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT N2 3 C2 H21N H22N CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C80 H11 CONECT C30 3 C2 C6 H30 CONECT C13 3 C80 C14 H13 CONECT C80 3 N7 C11 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H3 1 C3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H30 1 C30 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 END HET II4 30 HETNAM II4 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE FORMUL II4 C14 H13 N3 RESIDUE IIA 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N41 C44 CONECT N41 2 C38 O42 CONECT O42 2 N41 C43 CONECT C43 3 O42 C44 C45 CONECT C44 3 C38 C43 H44 CONECT C45 3 C43 S46 C49 CONECT S46 2 C45 C47 CONECT C47 3 S46 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 END HET IIA 60 HETNAM IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-IS HETNAM 2 IIA OPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIA C25 H27 Cl1 N4 O2 S1 RESIDUE IIB 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N41 C44 CONECT N41 2 C38 O42 CONECT O42 2 N41 C43 CONECT C43 3 O42 C44 C45 CONECT C44 3 C38 C43 H44 CONECT C45 3 C43 S46 C49 CONECT S46 2 C45 C47 CONECT C47 3 S46 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT C7 2 C9 N1 CONECT N1 1 C7 CONECT C11 4 C2 H111 H112 H113 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET IIB 64 HETSYN IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CY HETSYN 2 IIB ANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-P HETSYN 3 IIB IPERIDIN-4-YL)-AMIDE HETNAM IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO HETNAM 2 IIB -N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CAR HETNAM 3 IIB BOXAMIDE FORMUL IIB C27 H28 Cl1 N5 O2 S1 RESIDUE IIC 35 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H11 H12 CONECT CB1 4 CA1 OG1 HB11 HB12 CONECT OG1 2 CB1 HG1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB2 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT OXT 2 C3 HXT CONECT H1 1 C1 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT H11 1 N1 CONECT H12 1 N1 CONECT HB21 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET IIC 35 HETNAM IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE FORMUL IIC C11 H15 N5 O4 RESIDUE IID 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 H9 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C10 H13 CONECT C14 4 C13 C26 H141 H142 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O1 CONECT C25 3 C18 C24 H25 CONECT C26 4 C14 N1 H261 H262 CONECT O1 2 C24 C7 CONECT O45 1 C11 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C10 4 C13 C12 H101 H102 CONECT C12 4 C10 N1 H121 H122 CONECT N1 3 C26 C12 C16 CONECT C16 4 N1 C19 C20 H16 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 H201 H202 H203 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET IID 61 HETSYN IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISO HETSYN 2 IID PROPYL-PIPERIDIN- 4-YL)-AMIDE HETNAM IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-IN HETNAM 2 IID DOLE-2-CARBOXAMIDE FORMUL IID C25 H31 N3 O2 RESIDUE IIE 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N12 O14 CONECT C43 3 C40 C45 H43 CONECT C40 3 C43 C47 H40 CONECT C45 3 C43 C49 N12 CONECT C47 3 C40 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT N12 3 C38 C45 HA CONECT O14 1 C38 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H43 1 C43 CONECT H40 1 C40 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HA 1 N12 END HET IIE 61 HETNAM IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYL HETNAM 2 IIE PIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIE C25 H29 Cl1 N4 O2 RESIDUE IIG 57 CONECT N1 3 C13 C12 C11 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C8 4 C10 C2 C9 O1 CONECT C10 4 C8 H10 H10A H10B CONECT C13 4 N1 C15 C14 H13 CONECT C15 4 C13 C14 H15 H15A CONECT C17 4 C1 C16 H17 H17A CONECT C20 4 C21 C22 C1 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT C1 4 C17 C20 C18 O3 CONECT C18 4 C1 C19 H18 H18A CONECT C19 4 C18 C12 H19 H19A CONECT O3 2 C1 HO3 CONECT C16 4 C17 C12 H16 H16A CONECT C12 4 N1 C19 C16 H12 CONECT C14 4 C13 C15 H14 H14A CONECT C11 3 N1 C5 O2 CONECT O2 1 C11 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C8 C3 CONECT C9 4 C8 F2 F3 F1 CONECT F2 1 C9 CONECT F3 1 C9 CONECT F1 1 C9 CONECT O1 2 C8 HO1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H3 1 C3 CONECT HO1 1 O1 END HET IIG 57 HETNAM IIG N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl) HETNAM 2 IIG -4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzam HETNAM 3 IIG ide FORMUL IIG C22 H28 F3 N1 O3 RESIDUE IIL 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET IIL 22 HETSYN IIL ALLO-ISOLEUCINE HETNAM IIL ISO-ISOLEUCINE FORMUL IIL C6 H13 N1 O2 RESIDUE IIN 32 CONECT C1 3 O1 N2 C7A CONECT O1 1 C1 CONECT N2 3 C1 C3 CM2 CONECT C3 4 N2 C3A N3 C1' CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C1 C3A C7 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 3 C3 HN31 HN32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET IIN 32 HETNAM IIN 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE FORMUL IIN C15 H14 N2 O1 RESIDUE IIP 88 CONECT C 3 C2 N2 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32 H33 CONECT C4 3 C5 N N2 CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N2 2 C C4 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 4 C20 C21 C22 HN7 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H11 1 N11 END HET IIP 88 HETNAM IIP IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IIP C30 H41 N12 O5 1+ RESIDUE IJ1 30 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAH CAF CONECT CAH 3 CAM CAN H4 CONECT CAF 3 CAM CAE H5 CONECT CAE 3 CAF CAG H6 CONECT CAG 3 CAE CAN H7 CONECT CAN 3 CAH CAG CAK CONECT CAK 4 CAN NAL H8 H9 CONECT NAL 3 CAK CAI H10 CONECT CAI 4 NAL CAJ H12 H13 CONECT CAJ 4 CAI SAO H14 H15 CONECT SAO 4 CAJ OAD OAC OAB CONECT OAD 1 SAO CONECT OAC 2 SAO H11 CONECT OAB 1 SAO CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAF CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 NAL CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H11 1 OAC END HET IJ1 30 HETNAM IJ1 2-[(3-methylbenzyl)amino]ethanesulfonic acid FORMUL IJ1 C10 H15 N1 O3 S1 RESIDUE IJ2 24 CONECT CAF 3 CAD CAL H1 CONECT CAD 3 CAF CAE H2 CONECT CAE 3 CAD OAK H3 CONECT OAK 2 CAE CAL CONECT CAL 3 CAF OAK CAI CONECT CAI 4 CAL NAJ H4 H5 CONECT NAJ 3 CAI CAG H6 CONECT CAG 4 NAJ CAH H7 H9 CONECT CAH 4 CAG SAM H8 H10 CONECT SAM 4 CAH OAC OAB OAA CONECT OAC 1 SAM CONECT OAB 1 SAM CONECT OAA 2 SAM H11 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 NAJ CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 OAA END HET IJ2 24 HETNAM IJ2 2-[(furan-2-ylmethyl)amino]ethanesulfonic acid FORMUL IJ2 C7 H11 N1 O4 S1 RESIDUE IJ4 30 CONECT OAD 2 SAP H12 CONECT SAP 4 OAD OAB OAC CAJ CONECT OAB 1 SAP CONECT OAC 1 SAP CONECT CAJ 4 SAP CAI H1 H13 CONECT CAI 4 CAJ NAL H2 H14 CONECT NAL 3 CAI CAK H3 CONECT CAK 4 NAL CAO H4 H5 CONECT CAO 3 CAK CAH CAG CONECT CAH 3 CAO CAM H6 CONECT CAM 3 CAH CAA CAN CONECT CAA 4 CAM H7 H8 H9 CONECT CAN 3 CAM FAE CAF CONECT FAE 1 CAN CONECT CAF 3 CAN CAG H10 CONECT CAG 3 CAO CAF H11 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 NAL CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAH CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 OAD CONECT H13 1 CAJ CONECT H14 1 CAI END HET IJ4 30 HETNAM IJ4 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid FORMUL IJ4 C10 H14 F1 N1 O3 S1 RESIDUE IJ6 33 CONECT CAH 4 CAE CAM H1 H2 CONECT CAE 4 CAH CAD H3 H4 CONECT CAD 4 CAE CAF H5 H6 CONECT CAF 4 CAD CAI H7 H8 CONECT CAI 4 CAF CAM H9 H10 CONECT CAM 4 CAH CAI CAK H11 CONECT CAK 4 CAM NAL H12 H13 CONECT NAL 3 CAK CAG H14 CONECT CAG 4 NAL CAJ H16 H17 CONECT CAJ 4 CAG SAN H18 H19 CONECT SAN 4 CAJ OAC OAB OAA CONECT OAC 2 SAN H15 CONECT OAB 1 SAN CONECT OAA 1 SAN CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAE CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAM CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAL CONECT H16 1 CAG CONECT H17 1 CAG CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H15 1 OAC END HET IJ6 33 HETNAM IJ6 2-[(cyclohexylmethyl)amino]ethanesulfonic acid FORMUL IJ6 C9 H19 N1 O3 S1 RESIDUE IJZ 17 CONECT O10 1 C9 CONECT C9 3 O10 O11 C5 CONECT O11 2 C9 H5 CONECT C5 3 C9 C4 N6 CONECT C4 3 C5 N12 C3 CONECT N12 3 C4 H112 H212 CONECT C3 3 C4 O8 N2 CONECT O8 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 3 N2 N6 O7 CONECT N6 3 C5 C1 HN6 CONECT O7 1 C1 CONECT H112 1 N12 CONECT H212 1 N12 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H5 1 O11 END HET IJZ 17 HETSYN IJZ 5-aminoorotic acid HETNAM IJZ 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 2 IJZ ylic acid FORMUL IJZ C5 H5 N3 O4 RESIDUE IK1 29 CONECT NAA 3 CAM HAA1 HAA2 CONECT NAB 3 CAN HAB1 HAB2 CONECT OAC 1 CAM CONECT OAD 1 CAN CONECT CAG 3 CAI CAO HAG CONECT CAF 3 CAH CAO HAF CONECT CAI 3 CAG CAP HAI CONECT CAH 3 CAF CAP HAH CONECT CAJ 3 CAQ CAR HAJ CONECT NAK 3 CAM CAS HAK CONECT SAL 2 CAQ CAS CONECT CAM 3 NAA OAC NAK CONECT CAN 3 NAB OAD CAR CONECT CAO 3 CAG CAF HAO CONECT CAP 3 CAI CAH CAQ CONECT CAQ 3 CAJ SAL CAP CONECT CAR 3 CAJ CAN CAS CONECT CAS 3 NAK SAL CAR CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 NAK END HET IK1 29 HETNAM IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE FORMUL IK1 C12 H11 N3 O2 S1 RESIDUE IK2 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A OX HNA CONECT OX 2 N4A C1' CONECT C1' 4 OX C2' H1'1 H1'2 CONECT C2' 3 C1' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' HO2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HNA 1 N4A CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO2 1 O2' CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET IK2 36 HETNAM IK2 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE FORMUL IK2 C10 H15 N2 O8 P1 RESIDUE IK4 53 CONECT N31 1 C30 CONECT C30 2 N31 C27 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 O22 H231 H232 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 O22 CONECT C21 3 C20 C15 H21 CONECT C18 3 C19 C16 H18 CONECT C16 3 C18 C15 C17 CONECT C15 3 C21 C16 C14 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 H12 CONECT C13 3 C14 C12 S11 CONECT S11 4 C13 O33 O32 N CONECT O33 1 S11 CONECT O32 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O22 2 C23 C20 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 END HET IK4 53 HETNAM IK4 N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-g HETNAM 2 IK4 lutamic acid FORMUL IK4 C23 H20 N2 O7 S1 RESIDUE IK8 58 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT OT1 2 N C CONECT O1 1 C13 CONECT N 2 OT1 C2 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 N3 C5 C9 CONECT N3 2 N2 C7 CONECT N4 3 C13 C14 HN4 CONECT C 3 OT1 C1 C3 CONECT C1 3 C C2 C6 CONECT C2 3 N N1 C1 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C15 C19 CONECT C15 3 C14 C16 F3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N5 3 C17 C21 C25 CONECT C21 3 N5 C22 H21 CONECT C22 3 C21 N6 H22 CONECT N6 2 C22 C25 CONECT C25 3 N5 N6 C11 CONECT F3 1 C15 CONECT C11 4 C25 N7 H111 H112 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 H201 H202 H203 CONECT C23 4 N7 H231 H232 H233 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET IK8 58 HETSYN IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-F HETSYN 2 IK8 LUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]- HETSYN 3 IK8 1H-PYRAZOLE-5-CARBOXYAMIDE; razaxaban; DPC906; BMS-5613 HETSYN 4 IK8 89 HETNAM IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMI HETNAM 2 IK8 NO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUO HETNAM 3 IK8 ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE FORMUL IK8 C24 H20 F4 N8 O2 RESIDUE IKM 34 CONECT C1 4 C3 N1 H1 H2 CONECT C2 3 C3 C5 H3 CONECT C3 3 C1 C2 H4 CONECT C4 4 C5 C8 N1 H5 CONECT C5 4 C2 C4 O1 H6 CONECT O1 2 C5 C7 CONECT N2 3 C6 C9 H7 CONECT C6 4 N2 C7 C11 H8 CONECT C7 4 O1 C6 C8 C10 CONECT C8 4 C4 C7 C9 H9 CONECT C9 3 N2 C8 O2 CONECT O2 1 C9 CONECT C10 4 C7 C12 H10 H11 CONECT C11 3 C6 O3 O6 CONECT O3 2 C11 H12 CONECT C12 3 C10 O4 O5 CONECT O4 2 C12 H13 CONECT O5 1 C12 CONECT O6 1 C11 CONECT N1 3 C1 C4 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 N2 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 O3 CONECT H13 1 O4 CONECT H14 1 N1 END HET IKM 34 HETSYN IKM IKM-159 HETNAM IKM (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6 HETNAM 2 IKM ,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]py HETNAM 3 IKM ridine-6-carboxylic acid FORMUL IKM C12 H14 N2 O6 RESIDUE IKR 45 CONECT C1 3 C2 C6 I1 CONECT C2 3 C1 C3 C40 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O15 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT C11 4 C5 H11 H11A H11B CONECT O15 2 C4 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C20 C24 CONECT C20 3 C17 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 H24 CONECT C29 3 C20 C30 N37 CONECT C30 3 C29 O31 O36 CONECT O31 2 C30 C32 CONECT C32 4 O31 H32 H32A H32B CONECT O36 1 C30 CONECT N37 2 C29 O38 CONECT O38 2 N37 C39 CONECT C39 4 O38 H39 H39A H39B CONECT C40 4 C2 H40 H40A H40B CONECT I1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET IKR 45 HETNAM IKR methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phen HETNAM 2 IKR yl}(methoxyimino)ethanoate FORMUL IKR C19 H20 I1 N1 O4 RESIDUE IKT 37 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT C1' 4 C3 C2' N1' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT N1' 3 C1' HN11 HN12 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HN11 1 N1' CONECT HN12 1 N1' END HET IKT 37 HETNAM IKT 3-(1-AMINOETHYL)NONANEDIOIC ACID FORMUL IKT C11 H21 N1 O4 RESIDUE IKX 32 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 3 C1 N1 C3 CONECT N1 2 C2 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HA CONECT N2 3 C4 C8 N3 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 N4 CONECT C10 4 C9 C11 H101 H102 CONECT N4 3 C9 N3 H4 CONECT C11 4 C10 O5 H111 H112 CONECT N3 3 N2 N4 HB CONECT O5 2 C11 HC CONECT H2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HA 1 O3 CONECT H8 1 C8 CONECT HB 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 N4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC 1 O5 END HET IKX 32 HETNAM IKX 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2, HETNAM 2 IKX 6-dicarboxylic acid FORMUL IKX C11 H12 N4 O5 RESIDUE IKY 26 CONECT FAC 1 CAS CONECT CAS 4 FAC FAD FAE CAR CONECT FAD 1 CAS CONECT FAE 1 CAS CONECT CAR 3 CAS CAI CAP CONECT CAI 3 CAR CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAR CAH CAQ CONECT CAQ 3 CAP NAK OAM CONECT NAK 2 CAQ CAO CONECT OAM 2 CAQ CAJ CONECT CAJ 3 OAM CAO HAJ CONECT CAO 3 NAK CAJ CAN CONECT CAN 3 CAO OAA NAL CONECT OAA 1 CAN CONECT NAL 3 CAN OAB HAL CONECT OAB 2 NAL HAB CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 NAL CONECT HAB 1 OAB END HET IKY 26 HETNAM IKY N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-C HETNAM 2 IKY ARBOXAMIDE FORMUL IKY C11 H7 F3 N2 O3 RESIDUE IL0 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT H14 CONECT O 2 C H15 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT CONECT H14 1 C CONECT H15 1 O END HET IL0 24 HETNAM IL0 (2S,3S)-2-amino-3-methylpentane-1,1-diol FORMUL IL0 C6 H15 N1 O2 RESIDUE IL2 58 CONECT C1 4 C2 C3 C6 H1 CONECT O1 2 C5 HO1 CONECT C2 4 C1 C4 C7 H2 CONECT O2 2 C13 HO2 CONECT C3 4 C1 C5 C9 H3 CONECT O3 2 C19 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C19 CONECT C5 4 O1 C3 C4 H5 CONECT C6 4 C1 C8 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 3 C6 C7 C10 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 4 C10 C14 H12 H12A CONECT C13 4 O2 C11 C15 H13 CONECT C14 4 C12 C16 H14 H14A CONECT C15 4 C13 C17 C18 H15 CONECT C16 4 C14 C19 H16 H16A CONECT C17 4 C15 C20 H17 H17A CONECT C18 4 C15 H18 H18A H18B CONECT C19 3 O3 O4 C16 CONECT C20 2 C17 C21 CONECT C21 2 C20 C22 CONECT C22 4 C21 H22 H22A H22B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET IL2 58 HETNAM IL2 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydro HETNAM 2 IL2 xy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-y HETNAM 3 IL2 lidene]pentanoic acid FORMUL IL2 C22 H32 O4 RESIDUE ILA 57 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD HG11 HG12 CONECT CD 4 CG1 HD1 HD2 HD3 CONECT C 3 CA O N3A CONECT O 1 C CONECT SA 4 O1A O2A N3A N5' CONECT O1A 1 SA CONECT O2A 1 SA CONECT N3A 3 C SA HNA CONECT N5' 3 SA C5' HN5 CONECT C5' 4 N5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' H3 CONECT O3' 2 C3' HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HNA 1 N3A CONECT HN5 1 N5' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H1 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3 1 C3' CONECT HO3 1 O3' END HET ILA 57 HETNAM ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL ILA C16 H26 N8 O6 S1 RESIDUE ILB 44 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O26 CONECT C7 3 C1 C5 H7 CONECT C8 3 C9 C6 H8 CONECT C9 3 C8 C11 F10 CONECT C11 3 C9 C13 N12 CONECT C13 3 C11 C15 F14 CONECT C15 3 C13 C6 H15 CONECT C16 3 N12 C17 O18 CONECT C19 3 C20 C17 C23 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C27 4 O26 F28 F29 F30 CONECT C4 3 C3 C5 H4 CONECT C5 3 C7 C4 C6 CONECT C6 3 C8 C15 C5 CONECT F10 1 C9 CONECT N12 3 C11 C16 HN12 CONECT F14 1 C13 CONECT C17 3 C16 C19 C22 CONECT O18 1 C16 CONECT C23 3 C19 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT O26 2 C3 C27 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H4 1 C4 CONECT HN12 1 N12 CONECT HO24 1 O24 END HET ILB 44 HETNAM ILB 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM HETNAM 2 ILB INO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL ILB C20 H14 F5 N1 O4 RESIDUE ILC 40 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C8 O3 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C13 C20 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 N17 C18 CONECT C20 3 C10 C18 H20 CONECT C21 3 C22 N17 O23 CONECT C22 3 C21 C24 C27 CONECT C24 3 C22 C25 H24 CONECT C27 3 C22 S26 C28 CONECT O3 2 C2 C4 CONECT C4 4 O3 H41 H42 H43 CONECT N17 3 C16 C21 HN17 CONECT C18 3 C16 C20 F19 CONECT F19 1 C18 CONECT O23 1 C21 CONECT C25 3 C24 S26 H25 CONECT S26 2 C27 C25 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT HO30 1 O30 END HET ILC 40 HETNAM ILC 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}TH HETNAM 2 ILC IOPHENE-2-CARBOXYLIC ACID FORMUL ILC C19 H14 F1 N1 O4 S1 RESIDUE ILD 79 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H7 H7A H7B CONECT C8 4 C7 C9 N12 H8 CONECT C9 4 C1 C8 O10 H9 CONECT O10 2 C9 C11 CONECT C11 3 O10 N12 O25 CONECT N12 3 C8 C11 C13 CONECT C13 3 N12 C14 O26 CONECT C14 4 C13 C15 C27 H14 CONECT C15 4 C14 C16 O29 H15 CONECT C16 4 C15 C17 C30 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 O29 C31 CONECT C19 4 C18 C20 O33 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 O33 C34 CONECT C23 4 C22 C24 O36 H23 CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C11 CONECT O26 1 C13 CONECT C27 4 C14 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O29 2 C15 C18 CONECT C30 4 C16 H30 H30A H30B CONECT C31 4 C18 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT O33 2 C19 C22 CONECT C34 4 C22 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT O36 2 C23 HO36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET ILD 79 HETNAM ILD (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[ HETNAM 2 ILD (1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-y HETNAM 3 ILD l}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one FORMUL ILD C29 H43 N1 O6 RESIDUE ILE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILE 22 HETNAM ILE ISOLEUCINE FORMUL ILE C6 H13 N1 O2 RESIDUE ILF 40 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C8 O3 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C13 C20 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C16 F15 CONECT C16 3 C14 N17 C18 CONECT C20 3 C10 C18 H20 CONECT C21 3 C22 N17 O23 CONECT C22 3 C21 C24 C27 CONECT C24 3 C22 C25 H24 CONECT C27 3 C22 S26 C28 CONECT O3 2 C2 C4 CONECT C4 4 O3 F5 F6 F7 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F7 1 C4 CONECT F15 1 C14 CONECT N17 3 C16 C21 HN17 CONECT C18 3 C16 C20 F19 CONECT F19 1 C18 CONECT O23 1 C21 CONECT C25 3 C24 S26 H25 CONECT S26 2 C27 C25 CONECT C28 3 C27 O29 O30 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H24 1 C24 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT HO29 1 O29 END HET ILF 40 HETNAM ILF 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM HETNAM 2 ILF INO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID FORMUL ILF C19 H10 F5 N1 O4 S1 RESIDUE ILG 19 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 HD CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HXT 1 OXT END HET ILG 19 HETNAM ILG GLUTAMYL GROUP FORMUL ILG C5 H10 N1 O3 1+ RESIDUE ILH 42 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C2 C5 H61 H62 CONECT C7 3 C3 O3 N1 CONECT O3 1 C7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 F1 C10 CONECT F1 1 C9 CONECT C10 3 C9 F2 C11 CONECT F2 1 C10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 F3 C13 CONECT F3 1 C12 CONECT C13 3 C8 C12 F4 CONECT F4 1 C13 CONECT C14 3 C11 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O4 C18 CONECT O4 2 C16 C17 CONECT C17 4 O4 F5 F6 F7 CONECT F5 1 C17 CONECT F6 1 C17 CONECT F7 1 C17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET ILH 42 HETNAM ILH 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL- HETNAM 2 ILH 4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC A HETNAM 3 ILH CID FORMUL ILH C20 H10 F7 N1 O4 RESIDUE ILI 70 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C13 4 C12 C14 N19 H13 CONECT C15 3 C14 C16 H15 CONECT C20 3 C22 N19 O21 CONECT C22 4 C20 C23 N27 H22 CONECT C24 4 C26 C23 C25 H24 CONECT C26 4 C24 H261 H262 H263 CONECT C28 3 N27 O29 C30 CONECT C1 3 C6 C2 H1 CONECT C2 3 N3 C1 H2 CONECT S7 4 C4 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C16 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 O17 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C15 N10 C18 H16 CONECT O17 2 C12 HO17 CONECT C18 4 C16 H181 H182 H183 CONECT N19 3 C13 C20 HN19 CONECT O21 1 C20 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 C24 H251 H252 H253 CONECT N27 3 C22 C28 HN27 CONECT O29 1 C28 CONECT C30 3 C28 C31 O34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 O34 C38 CONECT O34 2 C30 C33 CONECT C35 3 C32 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET ILI 70 HETNAM ILI N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2 HETNAM 2 ILI -YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CA HETNAM 3 ILI RBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE FORMUL ILI C27 H32 N4 O6 S1 RESIDUE ILO 27 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ HC11 HC12 HC13 CONECT NH2 2 CZ HN2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HO2 CONECT HN1 1 N CONECT HN2A 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HC11 1 CH1 CONECT HC12 1 CH1 CONECT HC13 1 CH1 CONECT HN2 1 NH2 CONECT HO2 1 OA2 END HET ILO 27 HETNAM ILO N5-IMINOETHYL-L-ORNITHINE FORMUL ILO C7 H15 N3 O2 RESIDUE ILP 47 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 HG CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N H4A1 H4A2 CONECT N 3 C4A CA HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG11 HG12 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HG 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILP 47 HETNAM ILP N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE FORMUL ILP C14 H23 N2 O7 P1 RESIDUE ILT 56 CONECT N1 3 C1 H1 H2 CONECT N2 2 C1 H3 CONECT C1 3 N1 N2 N3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 3 C2 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C4 H7 CONECT C4 3 N4 C7 N11 CONECT N5 3 C6 C7 C8 CONECT C6 3 N5 N11 C9 CONECT C7 3 C4 N5 H8 CONECT C8 4 N5 H9 H10 H11 CONECT N11 2 C4 C6 CONECT C9 3 C6 O2 N6 CONECT O2 1 C9 CONECT N6 3 C9 C10 H12 CONECT C10 3 N6 C11 C13 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 N7 C15 CONECT C13 3 C10 N7 H14 CONECT N7 3 C12 C13 C14 CONECT C14 4 N7 H15 H16 H17 CONECT C15 3 C12 O3 N8 CONECT O3 1 C15 CONECT N8 3 C15 C16 H18 CONECT C16 4 N8 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 3 C17 N9 N10 CONECT N9 2 C18 H23 CONECT N10 3 C18 H24 H25 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 N4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 N6 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 N8 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 N9 CONECT H24 1 N10 CONECT H25 1 N10 END HET ILT 56 HETNAM ILT MONOIMIDAZOLE LEXITROPSIN FORMUL ILT C17 H25 N11 O3 RESIDUE ILX 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB OG1 CD1 HG11 CONECT OG1 2 CG1 HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 OD1 HD12 HD13 CONECT OD1 2 CD1 HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET ILX 24 HETNAM ILX 4,5-DIHYDROXYISOLEUCINE FORMUL ILX C6 H13 N1 O4 RESIDUE ILY 33 CONECT CH1 4 C1 H1 H2 H3 CONECT C1 4 CH1 CH2 NZ H4 CONECT CH2 4 C1 H5 H6 H7 CONECT NZ 3 C1 CE H18 CONECT CE 4 NZ CD H8 H19 CONECT CD 4 CE CG H9 H10 CONECT CG 4 CD CB H11 H12 CONECT CB 4 CG CA H13 H14 CONECT CA 4 CB N C H15 CONECT N 3 CA H16 H17 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 CH1 CONECT H2 1 CH1 CONECT H3 1 CH1 CONECT H4 1 C1 CONECT H5 1 CH2 CONECT H6 1 CH2 CONECT H7 1 CH2 CONECT H8 1 CE CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 CG CONECT H12 1 CG CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CA CONECT H16 1 N CONECT H17 1 N CONECT HXT 1 OXT CONECT H18 1 NZ CONECT H19 1 CE END HET ILY 33 HETNAM ILY N~6~-propan-2-yl-L-lysine FORMUL ILY C9 H20 N2 O2 RESIDUE IM1 81 CONECT C1 4 C2 C3 C4 O5 CONECT C2 4 C1 H1 H2 H3 CONECT C3 4 C1 H4 H5 H6 CONECT C4 4 C1 H7 H8 H9 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C10 C17 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C16 3 C11 C15 H18 CONECT C17 4 C9 O18 C19 H19 CONECT O18 2 C17 H20 CONECT C19 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C28 H23 CONECT C21 4 C20 C22 H24 H25 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C24 C26 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C22 C26 H30 CONECT C28 3 C20 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 H31 CONECT C31 4 N30 C32 C35 H32 CONECT C32 4 C31 C33 C34 H33 CONECT C33 4 C32 H34 H35 H36 CONECT C34 4 C32 H37 H38 H39 CONECT C35 3 C31 N36 N39 CONECT N36 3 C35 C37 H40 CONECT C37 3 N36 C38 H41 CONECT C38 3 C37 N39 H42 CONECT N39 2 C35 C38 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 CONECT H31 1 N30 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 N36 CONECT H41 1 C37 CONECT H42 1 C38 END HET IM1 81 HETNAM IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYC HETNAM 2 IM1 ARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'- HETNAM 3 IM1 METHYLPROPANAMIDE FORMUL IM1 C31 H42 N4 O4 RESIDUE IM2 39 CONECT C7 3 C6 O7 H71 CONECT C2 3 C3 S21 C1 CONECT C6 4 C7 C5 C61 H61A CONECT C5 4 C6 N4 C1 H51 CONECT C3 3 C2 N4 C31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO6 CONECT C62 4 C61 H621 H622 H623 CONECT N4 3 C5 C3 H41 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 H321 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H241 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 H26 CONECT C1 4 C2 C5 H11 H12 CONECT H71 1 C7 CONECT H61A 1 C6 CONECT H51 1 C5 CONECT H61 1 C61 CONECT HO6 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H41 1 N4 CONECT H321 1 O32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H11 1 C1 CONECT H12 1 C1 END HET IM2 39 HETSYN IM2 IMIPENEM, open form; N-FORMIMIDOYL-THIENAMYCINE, open HETSYN 2 IM2 form HETNAM IM2 (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-i HETNAM 2 IM2 minomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole HETNAM 3 IM2 -2-carboxylic acid FORMUL IM2 C12 H19 N3 O4 S1 RESIDUE IM3 23 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 3 C N CB CONECT N 2 CA HN CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 O14 CZ CONECT O14 2 CE2 H14 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT H14 1 O14 CONECT HD2 1 CD2 CONECT HO 1 O END HET IM3 23 HETSYN IM3 IMINO-DOPA HETNAM IM3 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID FORMUL IM3 C9 H9 N1 O4 RESIDUE IM4 27 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL7 N2 CONECT CL7 1 C1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C5 C3 C8 CONECT C8 4 C4 N9 H8 H8A CONECT N9 3 C8 C13 C10 CONECT C13 4 N9 C12 H13 H7 CONECT C12 4 C13 N11 H12 H9 CONECT N11 3 C12 C10 H10 CONECT C10 3 N9 N11 N14 CONECT N14 2 C10 N15 CONECT N15 3 N14 O16 O17 CONECT O16 1 N15 CONECT O17 1 N15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H7 1 C13 CONECT H12 1 C12 CONECT H9 1 C12 CONECT H10 1 N11 END HET IM4 27 HETSYN IM4 imidacloprid HETNAM IM4 (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolid HETNAM 2 IM4 in-2-imine FORMUL IM4 C9 H10 Cl1 N5 O2 RESIDUE IM5 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT N1' 3 C10 C2' C6' CONECT C10 4 C9 N1' H10 H10A CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C6' 4 N1' C4' H6' H6'A CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HN7 1 N7 END HET IM5 37 HETSYN IM5 DADMe-ImmG HETNAM IM5 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolid HETNAM 2 IM5 in-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin- HETNAM 3 IM5 4-one FORMUL IM5 C12 H17 N5 O3 RESIDUE IM6 48 CONECT N1 2 C5 C2 CONECT N3 3 C4 C6 C2 CONECT C4 3 N3 C5 H1 CONECT C5 3 N1 C4 H2 CONECT C6 3 N3 C7 C11 CONECT C7 3 C6 N8 H3 CONECT C10 3 C9 C11 H4 CONECT C13 3 N15 C12 N14 CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C27 C19 CONECT C21 3 C20 C22 H5 CONECT C22 3 C17 C21 H6 CONECT C28 4 C27 H7 H8 H9 CONECT O47 1 C16 CONECT C16 3 C17 O47 N15 CONECT C27 4 C20 C28 C36 C32 CONECT C36 4 C27 H10 H11 H12 CONECT C32 4 C27 H13 H14 H15 CONECT C19 3 C20 C18 H16 CONECT C18 3 C17 C19 H17 CONECT N15 3 C13 C16 H18 CONECT C12 3 C13 N8 H19 CONECT N8 3 C7 C12 C9 CONECT N14 2 C13 C9 CONECT C9 3 C10 N8 N14 CONECT C11 3 C6 C10 H20 CONECT C2 3 N1 N3 H21 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 N15 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C2 END HET IM6 48 HETNAM IM6 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyrid HETNAM 2 IM6 in-2-yl]benzamide FORMUL IM6 C21 H21 N5 O1 RESIDUE IM8 55 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C8 C1 C17 CONECT C8 3 C7 C16 N CONECT C9 3 C10 N O1 CONECT C 3 C5 C1 N CONECT C1 3 C2 C7 C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 N2 CONECT N 3 C8 C9 C CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT O2 1 C18 CONECT O3 2 C20 HO3 CONECT CL 1 C13 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 C21 H19 CONECT C20 4 O3 C19 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET IM8 55 HETNAM IM8 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 IM8 ]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE FORMUL IM8 C23 H25 Cl1 N2 O4 RESIDUE IM9 61 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N4 3 C2 C5 C9 CONECT C5 3 N4 C6 N7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT N7 2 C5 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 N4 C8 C10 CONECT C10 3 C9 C11 N32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N32 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C19 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 3 N25 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 H31 CONECT N32 2 C10 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET IM9 61 HETNAM IM9 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-y HETNAM 2 IM9 l]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoetha HETNAM 3 IM9 nol FORMUL IM9 C23 H29 N7 O2 RESIDUE IMA 77 CONECT C11 3 C12 C16 O1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C19 H17 CONECT N18 3 C14 C19 C20 CONECT C19 3 C17 N18 C21 CONECT C20 4 N18 C28 H201 H202 CONECT C21 3 C19 N22 O27 CONECT N22 3 C21 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C42 C43 CONECT O27 1 C21 CONECT C28 3 C20 C32 C33 CONECT C31 3 C32 C35 C36 CONECT C32 3 C28 C31 H32 CONECT C33 3 C28 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 N37 N38 CONECT N37 3 C36 H371 H372 CONECT N38 2 C36 H38 CONECT C39 3 C40 C43 H39 CONECT C40 3 C39 C41 N44 CONECT C41 3 C40 C42 H41 CONECT C42 3 C24 C41 H42 CONECT C43 3 C24 C39 H43 CONECT N44 4 C40 C45 C49 C53 CONECT C45 4 N44 H451 H452 H453 CONECT C49 4 N44 H491 H492 H493 CONECT C53 4 N44 H531 H532 H533 CONECT O1 2 C11 C1 CONECT C1 4 O1 C2 HC11 HC12 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 END HET IMA 77 HETNAM IMA [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE- HETNAM 2 IMA 2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM FORMUL IMA C34 H36 N5 O2 1+ RESIDUE IMB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N17 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT N17 3 C2 C18 H17 CONECT C18 4 N17 P20 P21 H18 CONECT P20 4 C18 O28 O30 O31 CONECT P21 4 C18 O23 O25 O26 CONECT O23 1 P21 CONECT O25 2 P21 H25 CONECT O26 2 P21 H26 CONECT O28 2 P20 H28 CONECT O30 1 P20 CONECT O31 2 P20 H31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H18 1 C18 xxCONECT H25 1 O25 xxCONECT H26 1 O26 xxCONECT H28 1 O28 xxCONECT H31 1 O31 END HET IMB 32 HETSYN IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE HETNAM IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC A HETNAM 2 IMB CID FORMUL IMB C10 H12 N2 O6 P2 RESIDUE IMC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C4 3 O4 N3 C5 CONECT O4 1 C4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 HN21 HN22 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET IMC 37 HETNAM IMC N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-P HETNAM 2 IMC YRIMIDINE]-5'-MONOPHOSPHATE FORMUL IMC C10 H16 N3 O7 P1 RESIDUE IMD 10 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 END HET IMD 10 HETNAM IMD IMIDAZOLE FORMUL IMD C3 H5 N2 1+ RESIDUE IME 39 CONECT O1 3 CU HO1 H15 CONECT O2 3 CU HO2 H16 CONECT CG1 3 CDC NDB HG1 CONECT CDC 3 CG1 NEC HD21 CONECT NDB 2 CG1 CEB CONECT CEB 3 NDB NEC HE11 CONECT NEC 3 CU CDC CEB CONECT CG2 3 CDM NDL HG2 CONECT CDM 3 CG2 NEM HD22 CONECT NDL 2 CG2 CEL CONECT CEL 3 NDL NEM HE12 CONECT NEM 3 CU CDM CEL CONECT CG3 3 CDW NDV HG3 CONECT CDW 3 CG3 NEW HD23 CONECT NDV 2 CG3 CEV CONECT CEV 3 NDV NEW HE13 CONECT NEW 3 CU CDW CEV CONECT CG4 3 CD6 ND5 HG4 CONECT CD6 3 CG4 NE6 HD24 CONECT ND5 2 CG4 CE5 CONECT CE5 3 ND5 NE6 HE14 CONECT NE6 3 CU CD6 CE5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HG1 1 CG1 CONECT HD21 1 CDC CONECT HE11 1 CEB CONECT HG2 1 CG2 CONECT HD22 1 CDM CONECT HE12 1 CEL CONECT HG3 1 CG3 CONECT HD23 1 CDW CONECT HE13 1 CEV CONECT HG4 1 CG4 CONECT HD24 1 CD6 CONECT HE14 1 CE5 CONECT H15 1 O1 CONECT H16 1 O2 END HET IME 39 HETNAM IME TETRA(IMIDAZOLE)DIAQUACOPPER (II) FORMUL IME C12 H16 Cu1 N8 O2 2+ RESIDUE IMF 43 CONECT O1 3 CU HO11 HO12 CONECT O2 3 CU HO21 HO22 CONECT CG1 3 CDC NDB HG1 CONECT CDC 3 CG1 NEC HD21 CONECT NDB 3 CG1 CEB HD11 CONECT CEB 3 NDB NEC H1E2 CONECT NEC 3 CU CDC CEB CONECT CG2 3 CDM NDL HG2 CONECT CDM 3 CG2 NEM HD22 CONECT NDL 3 CG2 CEL HD12 CONECT CEL 3 NDL NEM H2E1 CONECT NEM 3 CU CDM CEL CONECT CG3 3 CDW NDV HG3 CONECT CDW 3 CG3 NEW HD23 CONECT NDV 3 CG3 CEV HD13 CONECT CEV 3 NDV NEW HC1 CONECT NEW 3 CU CDW CEV CONECT CG4 3 CD6 ND5 HG4 CONECT CD6 3 CG4 NE6 HD24 CONECT ND5 3 CG4 CE5 HD14 CONECT CE5 3 ND5 NE6 H4E1 CONECT NE6 3 CU CD6 CE5 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HG1 1 CG1 CONECT HD21 1 CDC CONECT HD11 1 NDB CONECT H1E2 1 CEB CONECT HG2 1 CG2 CONECT HD22 1 CDM CONECT HD12 1 NDL CONECT H2E1 1 CEL CONECT HG3 1 CG3 CONECT HD23 1 CDW CONECT HD13 1 NDV CONECT HG4 1 CG4 CONECT HD24 1 CD6 CONECT HD14 1 ND5 CONECT H4E1 1 CE5 CONECT HC1 1 CEV END HET IMF 43 HETNAM IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I) FORMUL IMF C12 H20 Cu1 N8 O2 1+ RESIDUE IMG 35 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT N2 3 C2 H21 H22 CONECT C2 3 N1 N2 N3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET IMG 35 HETSYN IMG IMMUCILLIN-G HETNAM IMG 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBI HETNAM 2 IMG TOL FORMUL IMG C11 H15 N5 O4 RESIDUE IMH 33 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 HO6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HO6 1 O6 CONECT H2 1 C2 END HET IMH 33 HETNAM IMH 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIB HETNAM 2 IMH ITOL FORMUL IMH C11 H14 N4 O4 RESIDUE IMI 33 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 N3 N2 CONECT N3 2 C3 HN3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 END HET IMI 33 HETNAM IMI 2-IMINOBIOTIN FORMUL IMI C10 H17 N3 O2 S1 RESIDUE IMJ 53 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N26 CONECT C25 3 C20 C24 C28 CONECT N26 3 C24 C27 C29 CONECT C27 3 N26 C28 C30 CONECT C28 3 C25 C27 C31 CONECT C29 4 N26 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT C31 4 C28 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 3 N32 O35 C36 CONECT O35 1 C34 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C47 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 N44 O48 CONECT N44 3 C43 C45 HN44 CONECT C45 3 C40 N44 N46 CONECT N46 2 C45 C47 CONECT C47 3 C38 N46 H47 CONECT O48 1 C43 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN44 1 N44 CONECT H47 1 C47 END HET IMJ 53 HETNAM IMJ (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3- HETNAM 2 IMJ (7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2- HETNAM 3 IMJ enamide FORMUL IMJ C23 H24 N4 O2 RESIDUE IMK 39 CONECT C1 4 C2 O5 C13 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C14 CONECT N1 3 C9 C13 HN1 CONECT C13 3 C1 N1 N2 CONECT N2 2 C8 C13 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET IMK 39 HETSYN IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE HETNAM IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE FORMUL IMK C14 H18 N2 O5 RESIDUE IML 25 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 CG1 HB CONECT CN 4 N HN1 HN2 HN3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET IML 25 HETNAM IML N-METHYL-ISOLEUCINE FORMUL IML C7 H15 N1 O2 RESIDUE IMM 41 CONECT N1 3 C2 C9 C10 CONECT C2 3 N1 C3 C17 CONECT C3 3 C2 C4 C18 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 3 N1 C11 O1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 I1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C2 H171 H172 H173 CONECT C18 4 C3 C19 H181 H182 CONECT C19 3 C18 O3 O4 CONECT C20 4 O2 H201 H202 H203 CONECT O1 1 C10 CONECT O2 2 C6 C20 CONECT O3 1 C19 CONECT O4 2 C19 HO4 CONECT I1 1 C14 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO4 1 O4 END HET IMM 41 HETNAM IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC AC HETNAM 2 IMM ID FORMUL IMM C19 H16 I1 N1 O4 RESIDUE IMN 41 CONECT C 3 C1 C5 N CONECT C1 3 C C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C1 C8 C17 CONECT C8 3 C7 C16 N CONECT C9 3 C10 N O1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT N 3 C C8 C9 CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT CL 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET IMN 41 HETNAM IMN INDOMETHACIN FORMUL IMN C19 H16 Cl1 N1 O4 RESIDUE IMO 41 CONECT P 4 O1 O2 O3 O6 CONECT O1 2 P HO1 CONECT C2 3 N3 N1 H2 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O2 2 P HO2 CONECT O3 1 P CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HOA1 CONECT O2A 2 PA HOA2 CONECT O3A 1 PA CONECT O5' 2 C5' PA CONECT O4' 2 C1' C4' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 P C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H81 CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 xxCONECT HO1 1 O1 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2 1 O2 xxCONECT HOA1 1 O1A xxCONECT HOA2 1 O2A CONECT H81 1 C8 CONECT HO'2 1 O2' CONECT HO'3 1 O3' END HET IMO 41 HETNAM IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE FORMUL IMO C10 H14 N4 O11 P2 RESIDUE IMP 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET IMP 36 HETNAM IMP INOSINIC ACID FORMUL IMP C10 H13 N4 O8 P1 RESIDUE IMQ 38 CONECT C9 3 N1 C4 C8 CONECT N1 2 C9 C10 CONECT C10 3 N1 C2 H10 CONECT C2 3 C10 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 C1 CONECT C1 4 C8 N4' H1 H1A CONECT N4' 3 C1 C1' C4' CONECT C1' 4 N4' C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 N4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET IMQ 38 HETNAM IMQ (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyr HETNAM 2 IMQ rolidine-3,4-diol FORMUL IMQ C15 H18 N2 O3 RESIDUE IMR 20 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' H1'1 H1'2 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' END HET IMR 20 HETSYN IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL HETNAM IMR IMINORIBITOL FORMUL IMR C5 H11 N1 O3 RESIDUE IMS 55 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C8 C17 C1 CONECT C8 3 C7 C16 N CONECT C9 3 N O1 C10 CONECT O2 1 C18 CONECT C18 3 O2 N2 C17 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C21 C20 H19 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C20 4 C19 O3 H201 H202 CONECT O3 2 C20 HO3 CONECT C17 4 C7 C18 H171 H172 CONECT C1 3 C2 C7 C CONECT C16 4 C8 H161 H162 H163 CONECT N 3 C8 C9 C CONECT C 3 C5 C1 N CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 END HET IMS 55 HETNAM IMS 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 IMS ]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE FORMUL IMS C23 H25 Cl1 N2 O4 RESIDUE IMT 17 CONECT N 3 CA HN2 H CONECT CA 3 N NB1 CB CONECT NB1 2 CA CG1 CONECT CB 3 CA NG2 HB CONECT CG1 3 NB1 NG2 C CONECT NG2 3 CB CG1 CD CONECT CD 4 NG2 HD1 HD2 HD3 CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET IMT 17 HETNAM IMT 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID FORMUL IMT C5 H7 N3 O2 RESIDUE IMU 40 CONECT P 4 O1P O2P O3P O5' CONECT C2 3 N1 N2 N3 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET IMU 40 HETSYN IMU MODIFIED QUANOSINE-5-PHOSPHATE HETNAM IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-P HETNAM 2 IMU YRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2 HETNAM 3 IMU -YLMETHYL] ESTER FORMUL IMU C11 H16 N5 O7 P1 RESIDUE IMV 36 CONECT O1 2 C2 H1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C23 CONECT C5 3 C4 C6 C17 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C16 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N7 C11 C15 CONECT C17 3 C5 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O20 C23 CONECT O20 2 C19 C21 CONECT C21 4 O20 O22 H21 H21A CONECT O22 2 C21 C23 CONECT C23 3 C4 C19 O22 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H1 1 O1 END HET IMV 36 HETNAM IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodi HETNAM 2 IMV oxole-4-carboxylic acid FORMUL IMV C17 H13 N1 O5 RESIDUE IMW 24 CONECT CAA 3 CAB CAF CAG CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD OAK CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE OAJ CONECT CAG 4 CAA HAG HAGA HAGB CONECT CAH 4 CAD CAI CAL HAH CONECT CAI 4 CAH HAI HAIA HAIB CONECT OAJ 1 CAF CONECT OAK 1 CAC CONECT CAL 4 CAH HAL HALA HALB CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL END HET IMW 24 HETSYN IMW Thymoquinone, 2-isopropyl-5-methylbenzo-1,4-quinone HETNAM IMW 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione FORMUL IMW C10 H12 O2 RESIDUE IMX 43 CONECT C1 4 N14 C15 C18 H1 CONECT C2 3 C3 C4 C10 CONECT C3 3 C2 C5 N8 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 F11 CONECT C7 3 C5 C6 H7 CONECT N8 3 C3 C9 HN8 CONECT C9 3 N8 C10 C12 CONECT C10 3 C2 C9 H10 CONECT F11 1 C6 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C1 C12 HN14 CONECT C15 4 C1 C16 H15 H15A CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 C22 CONECT C18 4 C1 C17 C23 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C18 C24 H23 H23A CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 O26 END HET IMX 43 HETNAM IMX [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2, HETNAM 2 IMX 3-dihydro-1H-inden-1-yl]acetic acid FORMUL IMX C20 H17 F1 N2 O3 RESIDUE IMY 71 CONECT C1 3 N2 N5 C34 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 C13 H3 CONECT C4 4 C3 N5 C19 H4 CONECT N5 2 C1 C4 CONECT C13 3 C3 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL16 1 C16 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C4 C20 C24 CONECT CL22 1 C22 CONECT C28 3 C29 C27 H28 CONECT C29 3 C28 C34 O3 CONECT C34 3 C1 C29 C25 CONECT C25 3 C34 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 O2 CONECT O3 2 C29 C31 CONECT C31 4 O3 C32 C33 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT O2 2 C27 C30 CONECT C30 4 O2 H30 H301 H302 CONECT C2 3 N2 O1 N1 CONECT O1 1 C2 CONECT N1 3 C2 C5 C8 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 N1 C7 H81 H82 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET IMY 71 HETSYN IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXY HETSYN 2 IMY PHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHA HETSYN 3 IMY NONE HETNAM IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPH HETNAM 2 IMY ENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE FORMUL IMY C30 H32 Cl2 N4 O3 RESIDUE IMZ 75 CONECT C4 4 C40 N3 C5 H4 CONECT C40 3 C4 C45 C41 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 BR43 CONECT BR43 1 C43 CONECT N3 2 C4 C2 CONECT C2 3 N3 C20 N1 CONECT C20 3 C2 C26 C21 CONECT C26 3 C20 O26 C25 CONECT O26 2 C26 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C25 3 C26 C23 H25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C25 C22 O23 CONECT O23 2 C23 C24 CONECT C24 4 O23 H241 H242 H243 CONECT N1 3 C2 C10 C5 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C15 C11 CONECT C15 4 N10 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C13 C12 CONECT C13 4 N13 C16 H131 H132 CONECT C16 4 C13 O17 H161 H162 CONECT O17 2 C16 H17 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 N13 C11 H121 H122 CONECT C5 4 C4 N1 C50 H5 CONECT C50 3 C5 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C55 3 C50 C54 H55 CONECT C54 3 C55 C53 H54 CONECT C53 3 C52 C54 BR53 CONECT BR53 1 C53 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H54 1 C54 END HET IMZ 75 HETNAM IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENY HETNAM 2 IMZ L)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZ HETNAM 3 IMZ IN-1-YL]METHANONE FORMUL IMZ C31 H34 Br2 N4 O4 RESIDUE IN 1 END HET IN 1 HETNAM IN INDIUM (III) ION FORMUL IN In1 3+ RESIDUE IN0 71 CONECT C1 3 C7 C2 C21 CONECT C7 4 C1 C17 O6 H7 CONECT C17 3 C7 C28 C15 CONECT C28 3 C17 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C16 H26 CONECT C16 3 C26 C29 C15 CONECT C29 3 C16 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C33 H31 CONECT C33 3 C31 C15 H33 CONECT C15 3 C17 C16 C33 CONECT O6 2 C7 C5 CONECT C5 4 O6 C14 C4 H5 CONECT C14 4 C5 C11 H141 H142 CONECT C11 3 C14 O58 N23 CONECT O58 1 C11 CONECT N23 3 C11 C38 H23 CONECT C38 4 N23 C61 C60 H38 CONECT C61 4 C38 C62 H611 H612 CONECT C62 3 C61 O64 O63 CONECT O64 2 C62 H64 CONECT O63 1 C62 CONECT C60 3 C38 O66 O65 CONECT O66 1 C60 CONECT O65 2 C60 H65 CONECT C4 3 C5 O13 N3 CONECT O13 1 C4 CONECT N3 3 C4 C2 C43 CONECT C2 3 C1 N3 C8 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C20 H9 CONECT C20 3 C9 CL36 C21 CONECT CL36 1 C20 CONECT C21 3 C1 C20 H21 CONECT C43 4 N3 C10 H431 H432 CONECT C10 4 C43 C32 C25 C24 CONECT C32 4 C10 H321 H322 H323 CONECT C25 4 C10 H251 H252 H253 CONECT C24 4 C10 H241 H242 H243 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 N23 CONECT H38 1 C38 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET IN0 71 HETSYN IN0 CP-320473 HETNAM IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHA HETNAM 2 IN0 LEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPI HETNAM 3 IN0 N-3-YL]-ACETYL}-ASPARTIC ACID FORMUL IN0 C30 H31 Cl1 N2 O7 RESIDUE IN1 47 CONECT C1 4 C2 O1B H11 H12 CONECT C2 4 C1 C6 H21 H22 CONECT C3 4 C6 O2 H31 H32 CONECT C7 4 C5 H71 H72 H73 CONECT C1B 4 C2B O5B O1B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O5B 2 C1B C5B CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C6B HO6 CONECT O1B 2 C1 C1B CONECT C6 4 C2 C3 O1R O4S CONECT O1R 2 C6 HO1 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 O3 CONECT C5 4 C7 C4 H51 H52 CONECT O3 1 C4 CONECT O4S 2 C6 HOS4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO6 1 O6B CONECT HO1 1 O1R CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOS4 1 O4S END HET IN1 47 HETNAM IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-ME HETNAM 2 IN1 THYLPROPYL ESTER FORMUL IN1 C13 H24 O10 RESIDUE IN2 33 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 C12 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 C11 CONECT C10 4 N9 H101 H102 H103 CONECT C11 4 N9 H111 H112 H113 CONECT C12 3 N6 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 HO2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO2 1 O2 END HET IN2 33 HETNAM IN2 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE FORMUL IN2 C8 H18 N4 O3 RESIDUE IN3 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C24 CONECT C10 3 C9 C14 H10 CONECT C11 3 C12 C17 C24 CONECT C12 3 C11 C14 H12 CONECT C14 3 C10 C12 H14 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 N20 HN9 CONECT N20 3 N19 C21 HN0 CONECT C24 3 C9 C11 H24 CONECT C21 3 N20 O22 NK' CONECT O22 1 C21 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' O8' H7'1 H7'2 CONECT O8' 2 C7' C9' CONECT C9' 3 O8' OA' NO' CONECT OA' 1 C9' CONECT CB' 4 CC' CH' NO' H11' CONECT CC' 4 CB' CE' H12A H12B CONECT CE' 4 CC' CF' CG' H14' CONECT CF' 4 CE' H15A H15B H15C CONECT CG' 4 CE' H16A H16B H16C CONECT CH' 3 CB' OI' NJ' CONECT OI' 1 CH' CONECT NJ' 3 CH' NK' HN1 CONECT NK' 3 C21 NJ' HN2 CONECT NO' 3 C9' CB' HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN9 1 N19 CONECT HN0 1 N20 CONECT H24 1 C24 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H11' 1 CB' CONECT H12A 1 CC' CONECT H12B 1 CC' CONECT H14' 1 CE' CONECT H15A 1 CF' CONECT H15B 1 CF' CONECT H15C 1 CF' CONECT H16A 1 CG' CONECT H16B 1 CG' CONECT H16C 1 CG' CONECT HN1 1 NJ' CONECT HN2 1 NK' CONECT HN4 1 NO' END HET IN3 73 HETNAM IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZO HETNAM 2 IN3 YL)CARBOHYDRAZIDE FORMUL IN3 C29 H33 N5 O6 RESIDUE IN4 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C10 4 C4 C9 C14 H10 CONECT C9 4 C10 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C7 C19 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT C7 3 C12 C13 H7 CONECT C13 3 C7 C15 H13 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 N1 CONECT C17 3 C15 C19 H17 CONECT C19 3 C12 C17 H19 CONECT N2 2 C16 HN2 CONECT N1 3 C16 HN11 HN12 CONECT C14 4 C10 C22 H141 H142 CONECT C22 3 C14 O3 O4 CONECT O3 1 C22 CONECT O4 2 C22 C8 CONECT C8 4 O4 H81 H82 H83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET IN4 50 HETNAM IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO HETNAM 2 IN4 )PHENYL]BENZENE PENTANOATE FORMUL IN4 C20 H24 N4 O2 RESIDUE IN5 40 CONECT C1 3 N1 C5 H1 CONECT C2 3 C3 N1 C6 CONECT C3 3 C2 C4 O1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT C7 4 C5 O2 H71 H72 CONECT C8 4 C4 N2 H81 H82 CONECT C9 4 C10 N2 P2 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N1 2 C1 C2 CONECT C4 3 C3 C8 C5 CONECT C5 3 C1 C7 C4 CONECT O1 2 C3 HO1 CONECT C6 4 C2 H61 H62 H63 CONECT O2 2 C7 P1 CONECT N2 3 C8 C9 HN2 CONECT P1 4 O4 O5 O2 O3 CONECT O3 2 P1 HO3 CONECT P2 4 C9 O6 O7 O8 CONECT O6 1 P2 CONECT O7 2 P2 HO7 CONECT O8 2 P2 HO8 CONECT H1 1 C1 xxCONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 xxCONECT HO3 1 O3 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 END HET IN5 40 HETNAM IN5 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-Y HETNAM 2 IN5 LMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID FORMUL IN5 C10 H18 N2 O8 P2 RESIDUE IN6 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N24 CONECT O10 1 C9 CONECT C11 4 C12 C17 N24 H11 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C11 S18 N19 CONECT S18 2 C17 C42 CONECT N19 2 C17 C20 CONECT C20 3 N19 C42 C21 CONECT N24 3 C9 C11 HN4 CONECT C42 3 S18 C20 H42 CONECT C21 3 C20 O22 NK' CONECT O22 1 C21 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' O8' H7'1 H7'2 CONECT O8' 2 C7' C9' CONECT C9' 3 O8' OA' NO' CONECT OA' 1 C9' CONECT CB' 4 CC' CH' NO' H11' CONECT CC' 4 CB' CE' H12A H12B CONECT CE' 4 CC' CF' CG' H14' CONECT CF' 4 CE' H15A H15B H15C CONECT CG' 4 CE' H16A H16B H16C CONECT CH' 3 CB' OI' NJ' CONECT OI' 1 CH' CONECT NJ' 3 CH' NK' HN9 CONECT NK' 3 C21 NJ' HN0 CONECT NO' 3 C9' CB' HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN4 1 N24 CONECT H42 1 C42 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H11' 1 CB' CONECT H12A 1 CC' CONECT H12B 1 CC' CONECT H14' 1 CE' CONECT H15A 1 CF' CONECT H15B 1 CF' CONECT H15C 1 CF' CONECT H16A 1 CG' CONECT H16B 1 CG' CONECT H16C 1 CG' CONECT HN9 1 NJ' CONECT HN0 1 NK' CONECT HN2 1 NO' END HET IN6 82 HETNAM IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZO HETNAM 2 IN6 L-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZ HETNAM 3 IN6 IDE FORMUL IN6 C31 H39 N5 O6 S1 RESIDUE IN7 48 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C11 C18 H71 H72 CONECT C6 3 C1 C5 H6 CONECT O2 1 S CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 H5 CONECT O3 2 C9 HO3 CONECT S 4 O2 C4 O1 N2 CONECT C11 4 C7 C13 C16 H11 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 C13 N1 H151 H152 CONECT N1 3 C1 C15 C18 CONECT C18 4 C7 N1 H181 H182 CONECT C10 3 C12 C19 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C11 C14 C17 CONECT C17 3 C16 C19 H17 CONECT C19 3 C10 C17 H19 CONECT O1 1 S CONECT N2 3 S C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 3 O3 C8 O4 CONECT O4 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 END HET IN7 48 HETNAM IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACET HETNAM 2 IN7 IC ACID FORMUL IN7 C19 H22 N2 O4 S1 RESIDUE IN8 46 CONECT C1 3 S1 N1 N3 CONECT C2 3 S1 N2 S2 CONECT C3 3 N3 O1 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C12 3 O2 O3 N4 CONECT C13 4 O2 C17 H131 H132 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 C2 N1 CONECT N3 3 C1 C3 HN3 CONECT S2 2 C2 HS2 CONECT O1 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N4 H5 CONECT C6 3 C7 C11 C5 CONECT O2 2 C12 C13 CONECT O3 1 C12 CONECT N4 3 C12 C5 HN4 CONECT C17 3 C13 C16 C18 CONECT C18 3 C19 C17 H18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HS2 1 S2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H18 1 C18 END HET IN8 46 HETSYN IN8 PNU-141803 HETNAM IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENY HETNAM 2 IN8 L-ETHYL]-CARBAMIC ACID BENZYL ESTER FORMUL IN8 C19 H18 N4 O3 S2 RESIDUE IN9 37 CONECT C1 3 S1 N1 N3 CONECT C2 3 S1 N2 S2 CONECT C3 3 N3 O1 N4 CONECT C7 4 C9 C5 H71 H72 CONECT C8 3 C9 C13 F8 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 F10 CONECT C11 3 C10 C12 F11 CONECT C12 3 C11 C13 F12 CONECT C13 3 C8 C12 F13 CONECT C14 4 N5 H141 H142 H143 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 C2 N1 CONECT N3 3 C1 C3 HN3 CONECT S2 2 C2 HS2 CONECT O1 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C7 N4 C6 H5 CONECT C6 3 C5 O2 N5 CONECT O2 1 C6 CONECT N5 3 C14 C6 HN5 CONECT F10 1 C10 CONECT F11 1 C11 CONECT F12 1 C12 CONECT F13 1 C13 CONECT F8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN3 1 N3 CONECT HS2 1 S2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 END HET IN9 37 HETSYN IN9 PNU-142372 HETNAM IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHY HETNAM 2 IN9 L-3-PENTAFLUOROPHENYL-PROPIONAMIDE FORMUL IN9 C13 H10 F5 N5 O2 S2 RESIDUE INA 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 HN8 CONECT N19 3 N18 C21 HN9 CONECT N20 3 C9 C11 HN0 CONECT C21 3 N19 O22 N41 CONECT O22 1 C21 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C26 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 3 O30 O32 N42 CONECT O32 1 C31 CONECT C33 4 C34 C38 N42 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 N41 HN4 CONECT N41 3 C21 N40 HN1 CONECT N42 3 C31 C33 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT HN9 1 N19 CONECT HN0 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN4 1 N40 CONECT HN1 1 N41 CONECT HN2 1 N42 END HET INA 82 HETNAM INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE FORMUL INA C29 H40 N6 O7 RESIDUE INB 89 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' O3' H3'1 H3'2 CONECT O1' 2 C1' C1 CONECT O3' 2 C3' P CONECT N2' 3 C2' C' HN2' CONECT C' 3 N2' O' CM' CONECT O' 1 C' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C1B CONECT C1B 4 O3P C2B H1A1 H1A2 CONECT C2B 4 C1B S H2'1 H2'2 CONECT S 2 C2B CMB CONECT CMB 4 S HMA1 HMA2 HMA3 CONECT C1 4 O1' C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' xxCONECT HOP2 1 O2P CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HMA1 1 CMB CONECT HMA2 1 CMB CONECT HMA3 1 CMB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET INB 89 HETNAM INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOET HETNAM 2 INB HYLMETHYL SULFIDE FORMUL INB C26 H54 N1 O6 P1 S1 RESIDUE INC 31 CONECT CA1 4 C1 HA11 HA12 HA13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 OH2 CA2 CONECT OH2 2 N2 HO2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 C3 CONECT C3 4 O3 H31 H32 H33 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO2 1 OH2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET INC 31 HETNAM INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL HETNAM 2 INC ESTER FORMUL INC C9 H17 N1 O4 RESIDUE IND 16 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IND 16 HETNAM IND INDOLE FORMUL IND C8 H7 N1 RESIDUE INE 17 CONECT N1 3 N2 C8 H11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 BR CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT BR 1 C3 CONECT H11 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 END HET INE 17 HETNAM INE 3-BROMO-7-NITROINDAZOLE FORMUL INE C7 H4 Br1 N3 O2 RESIDUE INF 28 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N N2 O1 CONECT N2 3 C1 O2 H2N CONECT O1 1 C1 CONECT O2 2 N2 H2O CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT H2N 1 N2 CONECT H2O 1 O2 END HET INF 28 HETNAM INF D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE FORMUL INF C10 H12 N2 O4 RESIDUE ING 27 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CB 4 CA CG HB1 HB2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N N1 O1 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT HN11 1 N1 CONECT HN12 1 N1 END HET ING 27 HETNAM ING D-[(AMINO)CARBONYL]PHENYLALANINE FORMUL ING C10 H12 N2 O3 RESIDUE INH 70 CONECT C1 4 C2 H36 H37 H38 CONECT C2 4 C1 C3 N6 H39 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT N6 3 C2 C7 H40 CONECT C7 4 N6 C8 C16 H41 CONECT C8 4 C7 C9 H42 H43 CONECT C9 4 C8 C10 H44 H45 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H46 CONECT C12 3 C11 C13 H47 CONECT C13 3 C12 C14 H48 CONECT C14 3 C13 C15 H49 CONECT C15 3 C10 C14 H50 CONECT C16 3 C7 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H51 CONECT C19 4 N18 C20 C27 H52 CONECT C20 4 C19 C21 H53 H54 CONECT C21 4 C20 C22 H55 H56 CONECT C22 4 C21 N23 H57 H58 CONECT N23 3 C22 C24 H59 CONECT C24 3 N23 N25 N26 CONECT N25 3 C24 H60 H61 CONECT N26 3 C24 H62 H63 CONECT C27 3 C19 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H64 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H65 CONECT C32 3 C31 C33 H66 CONECT C33 3 C32 C34 H67 CONECT C34 3 C33 C35 H68 CONECT C35 3 C30 C34 H69 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C1 CONECT H39 1 C2 CONECT HO5 1 O5 CONECT H40 1 N6 CONECT H41 1 C7 CONECT H42 1 C8 CONECT H43 1 C8 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C11 CONECT H47 1 C12 CONECT H48 1 C13 CONECT H49 1 C14 CONECT H50 1 C15 CONECT H51 1 N18 CONECT H52 1 C19 CONECT H53 1 C20 CONECT H54 1 C20 CONECT H55 1 C21 CONECT H56 1 C21 CONECT H57 1 C22 CONECT H58 1 C22 CONECT H59 1 N23 CONECT H60 1 N25 CONECT H61 1 N25 CONECT H62 1 N26 CONECT H63 1 N26 CONECT H64 1 N29 CONECT H65 1 C31 CONECT H66 1 C32 CONECT H67 1 C33 CONECT H68 1 C34 CONECT H69 1 C35 END HET INH 70 HETNAM INH N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A HETNAM 2 INH RGININE-N-PHENYLAMIDE FORMUL INH C25 H35 N6 O4 1+ RESIDUE INI 35 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO2 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H11 1 C11 CONECT HO2 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO3 1 O12 END HET INI 35 HETNAM INI 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL INI C9 H14 N4 O8 RESIDUE INJ 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H91 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H101 CONECT O10 2 C10 HO1O CONECT C11 4 C10 O11 C12 H111 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT C13 4 C5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 P H171 H172 CONECT P 4 C17 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT HO1O 1 O10 CONECT H111 1 C11 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET INJ 53 HETNAM INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENT HETNAM 2 INJ YL-PHOSPHONIC ACID FORMUL INJ C14 H26 N3 O9 P1 RESIDUE INK 32 CONECT P 4 CL C1 O1 O2 CONECT CL 1 P CONECT C1 4 P HC11 HC12 HC13 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C5 4 C2 O3 HC51 HC52 CONECT O3 2 C5 C10 CONECT C6 3 C7 C11 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 O3 C9 C11 CONECT C11 3 C6 C10 H11 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 END HET INK 32 HETNAM INK (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI HETNAM 2 INK D CHLORIDE FORMUL INK C11 H16 Cl1 O3 P1 RESIDUE INL 51 CONECT S1 4 O2 O3 N4 C5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 HN41 HN42 CONECT C5 3 S1 C6 S9 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 S9 S13 CONECT S9 2 C5 C8 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 N12 C16 CONECT N12 3 C11 S13 C24 CONECT S13 4 C8 N12 O14 O15 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C16 4 C11 N22 H161 H162 CONECT C17 4 C18 N22 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C16 C17 C21 CONECT C23 3 C24 C28 H231 CONECT C24 3 N12 C23 C25 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET INL 51 HETSYN INL AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INL 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE] HETNAM INL 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI HETNAM 2 INL ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE FORMUL INL C18 H21 N3 O6 S3 RESIDUE INM 36 CONECT N01 3 C02 S03 C08 CONECT C02 3 N01 C06 HC21 CONECT S03 4 N01 O04 O05 C15 CONECT O04 1 S03 CONECT O05 1 S03 CONECT C06 3 C02 N07 C14 CONECT N07 3 C06 H71 H72 CONECT C08 4 N01 C09 H81 H82 CONECT C09 4 C08 C10 H91 H92 CONECT C10 4 C09 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C14 C17 H131 CONECT C14 3 C06 C13 C15 CONECT C15 3 S03 C14 S16 CONECT S16 2 C15 C17 CONECT C17 3 C13 S16 S18 CONECT S18 4 C17 N19 O20 O21 CONECT N19 3 S18 H191 H192 CONECT O20 1 S18 CONECT O21 1 S18 CONECT HC21 1 C02 CONECT H71 1 N07 CONECT H72 1 N07 CONECT H81 1 C08 CONECT H82 1 C08 CONECT H91 1 C09 CONECT H92 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H191 1 N19 CONECT H192 1 N19 END HET INM 36 HETSYN INM AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INM 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,( HETSYN 3 INM R)] HETNAM INM 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]TH HETNAM 2 INM IAZINE 1,1-DIOXIDE]-SULFONAMIDE FORMUL INM C10 H15 N3 O5 S3 RESIDUE INN 66 CONECT C0 4 C CA H01 H02 CONECT C 3 C0 O N CONECT O 1 C CONECT N 3 C O4 HN CONECT O4 2 N HO4 CONECT C4 3 O1 CA N1 CONECT O1 1 C4 CONECT CA 4 C0 C4 CB HA CONECT CB 4 CA C1 HB1 HB2 CONECT C1 4 CB C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 C5 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C13 C12 H11 CONECT C13 3 C11 O3 N3 CONECT O3 1 C13 CONECT C12 4 C11 H121 H122 H123 CONECT N4 3 C15 HN41 HN42 CONECT C15 4 N4 C14 H151 H152 CONECT C14 4 C15 N3 H141 H142 CONECT N3 3 C13 C14 HN3 CONECT H01 1 C0 CONECT H02 1 C0 CONECT HN 1 N CONECT HO4 1 O4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 END HET INN 66 HETNAM INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 INN yl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide FORMUL INN C19 H37 N5 O5 RESIDUE INO 16 CONECT N1 3 C2 C6 O4 CONECT C2 3 N1 C3 O3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C4 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT O3 2 C2 HO3 CONECT O4 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET INO 16 HETNAM INO 2-HYDROXYISONICOTINIC ACID N-OXIDE FORMUL INO C6 H5 N1 O4 RESIDUE INP 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN1 CONECT C12 4 N11 C13 C19 H12 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 C18 H151 H152 CONECT C16 4 N14 C17 H161 H162 CONECT C17 3 C16 C18 O42 CONECT C18 4 C15 C17 N23 H18 CONECT C19 4 C12 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT N23 3 C18 C24 HN2 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT N31 3 C26 C32 HN3 CONECT C32 3 N31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 N39 H38 CONECT N39 2 C38 C40 CONECT C40 3 N39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT O42 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN2 1 N23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN3 1 N31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 END HET INP 85 HETSYN INP PYRROLIDINONE HETNAM INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[( HETNAM 2 INP 2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPE HETNAM 3 INP NT/NYL]-3-PYRROLIDINONE/N FORMUL INP C31 H43 N5 O6 RESIDUE INQ 48 CONECT S01 4 O02 N03 C04 O29 CONECT O02 1 S01 CONECT N03 3 S01 H031 H032 CONECT C04 3 S01 C05 S08 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C09 CONECT C07 3 C06 S08 S12 CONECT S08 2 C04 C07 CONECT C09 3 C06 C10 H091 CONECT C10 3 C09 N11 C15 CONECT N11 3 C10 S12 C23 CONECT S12 4 C07 N11 O13 O14 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 4 C10 N21 H151 H152 CONECT C16 4 C17 N21 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C15 C16 C20 CONECT C22 3 C23 C27 H221 CONECT C23 3 N11 C22 C24 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 O28 CONECT O28 2 C27 H281 CONECT O29 1 S01 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 O28 END HET INQ 48 HETSYN INQ AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INQ 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE] HETNAM INQ 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI HETNAM 2 INQ ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE FORMUL INQ C17 H19 N3 O6 S3 RESIDUE INR 34 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C8 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 H7 CONECT C3 3 C2 C4 HC3 CONECT C8 3 C2 O10 C9 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT O10 1 C8 CONECT C9 3 N7 C8 C11 CONECT C11 3 C9 C12 C15 CONECT C12 3 C11 O13 N14 CONECT C15 3 C11 C16 C20 CONECT O13 1 C12 CONECT N14 3 C12 C16 H14 CONECT C16 3 C15 N14 C17 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 S21 CONECT C18 3 C19 C17 H18 CONECT S21 4 C19 O24 O23 O22 CONECT C17 3 C16 C18 H17 CONECT O24 2 S21 H24 CONECT O23 1 S21 CONECT O22 1 S21 CONECT HC6 1 C6 CONECT H7 1 N7 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H24 1 O24 END HET INR 34 HETSYN INR INDIRUBIN-5-SULPHONATE HETNAM INR 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFON HETNAM 2 INR IC ACID FORMUL INR C16 H10 N2 O5 S1 RESIDUE INS 24 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET INS 24 HETSYN INS MYO-INOSITOL HETNAM INS 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE FORMUL INS C6 H12 O6 RESIDUE INT 66 CONECT C1 4 C2 C3 N1 H1 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N1 3 C1 C11 HN1 CONECT C10 4 C11 C12 N2 H10 CONECT C11 3 N1 C10 O2 CONECT O2 1 C11 CONECT C12 4 C10 CG1 CG2 H12 CONECT CG1 4 C12 HG11 HG12 HG13 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT N2 3 C10 C19 HN2 CONECT C19 3 N2 O4 C18 CONECT O4 1 C19 CONECT C18 4 C19 C20 N4 H18 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C18 C31 HN4 CONECT C31 3 N4 O8 O9 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C HA1 HA2 CONECT C 3 CA C13 C17 CONECT C13 3 C C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C C16 H17 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET INT 66 HETSYN INT TL-3-093 HETNAM INT [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1 HETNAM 2 INT -HYDROXYPROP-2-YL]-AMINE FORMUL INT C25 H33 N3 O5 RESIDUE INU 63 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 N CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 CG4 HG31 HG32 CONECT CG4 4 CG2 CG3 HG41 HG42 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT N 3 CB5 S HN CONECT S 4 N O1 O2 CE1 CONECT O1 1 S CONECT O2 1 S CONECT CE1 3 S CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 HE4 CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HN 1 N CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HE6 1 CE6 END HET INU 63 HETNAM INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOO HETNAM 2 INU CTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE FORMUL INU C27 H29 N1 O5 S1 RESIDUE INV 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 END HET INV 34 HETNAM INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE FORMUL INV C14 H13 F1 N2 O3 S1 RESIDUE INW 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F22 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT F22 1 C16 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 END HET INW 34 HETNAM INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAM HETNAM 2 INW IDE FORMUL INW C14 H12 F2 N2 O3 S1 RESIDUE INX 80 CONECT C1 3 C2 C6 O9 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C27 CONECT C7 4 C4 C8 HC71 HC72 CONECT C8 4 C7 N10 C11 HC8 CONECT O9 2 C1 C23 CONECT N10 3 C8 C12 HN10 CONECT C11 3 C8 N13 O14 CONECT C12 3 N10 O20 C21 CONECT N13 3 C11 C15 HN13 CONECT O14 1 C11 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O20 1 C12 CONECT C21 4 C12 N22 C30 HC21 CONECT N22 3 C21 C37 HN22 CONECT C23 4 O9 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT C27 3 C6 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT C30 4 C21 C31 H301 H302 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C31 C35 HC36 CONECT C37 3 N22 C38 O43 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 O41 O42 CONECT O41 2 C40 HO41 CONECT O42 1 C40 CONECT O43 1 C37 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C21 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO26 1 O26 CONECT HO28 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO41 1 O41 END HET INX 80 HETNAM INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPAN HETNAM 2 INX OYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMI HETNAM 3 INX NO)PROPYL]BENZOIC ACID FORMUL INX C30 H37 N3 O10 RESIDUE INY 38 CONECT CL1 1 C1 CONECT C1 3 CL1 C2A C2B CONECT C2A 3 C1 C3A H2A CONECT C3A 3 C2A C4 H3A CONECT C4 3 C3A C3B C5 CONECT C3B 3 C4 C2B H3B CONECT C2B 3 C1 C3B H2B CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C5 C7 H99 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9A C9B C17 CONECT C9A 4 C8 CL15 CL16 C9B CONECT CL15 1 C9A CONECT CL16 1 C9A CONECT C9B 4 C8 C9A C12 H9B CONECT C 4 C17 H1 H2 H3 CONECT C17 4 C8 C H171 H172 CONECT C12 4 C9B H121 H122 H123 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H99 1 N1 CONECT H9B 1 C9B CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H171 1 C17 CONECT H172 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET INY 38 HETNAM INY CARPROPAMIDE FORMUL INY C15 H18 Cl3 N1 O1 RESIDUE INZ 72 CONECT C1 3 O2 O3 C10 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 3 C5 C9 O13 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C1 O13 C14 HC10 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N17 C18 HC12 CONECT O13 2 C4 C10 CONECT C14 3 C10 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT N17 3 C12 C19 HN17 CONECT C18 3 C12 N20 O21 CONECT C19 3 N17 O27 N28 CONECT N20 3 C18 C22 HN20 CONECT O21 1 C18 CONECT C22 4 N20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 C19 CONECT N28 3 C19 C29 HN28 CONECT C29 4 N28 C30 C31 HC29 CONECT C30 4 C29 C34 H301 H302 CONECT C31 3 C29 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 HO33 CONECT C34 3 C30 C35 C39 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C35 C37 HC36 CONECT C37 3 C36 C38 HC37 CONECT C38 3 C37 C39 HC38 CONECT C39 3 C34 C38 HC39 CONECT HO2 1 O2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC12 1 C12 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT HN20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN28 1 N28 CONECT HC29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HO33 1 O33 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT HC37 1 C37 CONECT HC38 1 C38 CONECT HC39 1 C39 END HET INZ 72 HETNAM INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CAR HETNAM 2 INZ BONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONI HETNAM 3 INZ C ACID FORMUL INZ C27 H33 N3 O9 RESIDUE IO3 28 CONECT I1 1 C2 CONECT I2 1 C4 CONECT I3 1 C6 CONECT O1 2 C5 H1 CONECT O2 1 C9 CONECT O3 2 C9 H2 CONECT C1 3 C2 C6 C7 CONECT C2 3 I1 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 I2 C3 C5 CONECT C5 3 O1 C4 C6 CONECT C6 3 I3 C1 C5 CONECT C7 4 C1 C8 H4 H5 CONECT C8 4 C7 C9 C10 H6 CONECT C9 3 O2 O3 C8 CONECT C10 4 C8 C11 H7 H8 CONECT C11 4 C10 H9 H10 H11 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 END HET IO3 28 HETNAM IO3 IOPHENOXIC ACID FORMUL IO3 C11 H11 I3 O3 RESIDUE IOA 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C17 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 END HET IOA 34 HETNAM IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAM HETNAM 2 IOA IDE FORMUL IOA C14 H12 F2 N2 O3 S1 RESIDUE IOB 16 CONECT CG 3 CD2 CD1 CB CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ I CONECT CZ 3 CE2 CE1 HZ CONECT I 1 CE1 CONECT O 2 CB H CONECT CB 4 CG O HB2 HB1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 O CONECT HB2 1 CB CONECT HB1 1 CB END HET IOB 16 HETNAM IOB 3-IODO-BENZYL ALCOHOL FORMUL IOB C7 H7 I1 O1 RESIDUE IOC 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F22 CONECT C17 3 C16 C18 F23 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT F22 1 C16 CONECT F23 1 C17 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H191 1 C19 CONECT H201 1 C20 END HET IOC 34 HETNAM IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOC ZAMIDE FORMUL IOC C14 H11 F3 N2 O3 S1 RESIDUE IOD 1 END HET IOD 1 HETNAM IOD IODIDE ION FORMUL IOD I1 1- RESIDUE IOE 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F23 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C18 CONECT F23 1 C16 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H171 1 C17 CONECT H191 1 C19 END HET IOE 34 HETNAM IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOE ZAMIDE FORMUL IOE C14 H11 F3 N2 O3 S1 RESIDUE IOF 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 F21 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 F23 CONECT C20 3 C15 C19 H201 CONECT F21 1 C17 CONECT F22 1 C18 CONECT F23 1 C19 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H201 1 C20 END HET IOF 34 HETNAM IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOF ZAMIDE FORMUL IOF C14 H11 F3 N2 O3 S1 RESIDUE IOG 78 CONECT C1 3 C2 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 N18 C25 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O31 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C19 C23 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C21 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 C39 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET IOG 78 HETNAM IOG N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL HETNAM 2 IOG -6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE FORMUL IOG C33 H39 N3 O3 RESIDUE IOH 12 CONECT CA 4 CB1 CB2 O HA CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT O 2 CA H CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT H 1 O END HET IOH 12 HETNAM IOH 2-PROPANOL, ISOPROPANOL FORMUL IOH C3 H8 O1 RESIDUE IOK 56 CONECT C1 3 C2 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 N18 C25 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C19 C23 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET IOK 56 HETNAM IOK N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL HETNAM 2 IOK -1H-INDOL-3-YL)ACETAMIDE FORMUL IOK C26 H26 N2 O2 RESIDUE IOL 13 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 I1 CONECT I1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET IOL 13 HETNAM IOL 4-IODOPHENOL FORMUL IOL C6 H5 I1 O1 RESIDUE IOM 20 CONECT NA 3 CA HNA1 HNA2 CONECT CA 4 NA NB NC HCA CONECT NB 3 CA HNB1 HNB2 CONECT NC 3 CA CB CC CONECT CB 4 NC HCB1 HCB2 HCB3 CONECT CC 4 NC CD HCC1 HCC2 CONECT CD 3 CC O1 O2 CONECT O1 1 CD CONECT O2 2 CD HO2 CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT HCA 1 CA CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCB3 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HO2 1 O2 END HET IOM 20 HETNAM IOM (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID FORMUL IOM C4 H11 N3 O2 RESIDUE ION 39 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C3 C8 C9 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C2 C7 C10 CONECT C9 4 C2 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET ION 39 HETSYN ION 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO- HETSYN 2 ION NAPHTHALENE HETNAM ION ARISTOLOCHENE FORMUL ION C15 H24 RESIDUE IOP 25 CONECT C1' 3 O1 O2 C2' CONECT O1 1 C1' CONECT O2 2 C1' HO2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C3 H3'1 H3'2 CONECT N1 3 C2 C7A HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C3' C2 C3A CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C3A C7 CONECT HO2 1 O2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IOP 25 HETNAM IOP INDOLYLPROPIONIC ACID FORMUL IOP C11 H11 N1 O2 RESIDUE IOS 21 CONECT O1 2 C2 S CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 C2 HA CONECT C2 3 O1 C1 C3 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C3 C7 CONECT S 4 O1 O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S HB CONECT H1 1 N1 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HB 1 O4 END HET IOS 21 HETNAM IOS 3-SULFOOXY-1H-INDOLE FORMUL IOS C8 H7 N1 O4 S1 RESIDUE IOT 66 CONECT PA 4 O1A O2A O5' OX2 CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 CW NX HCX1 HCX2 CONECT CW 3 CX OX1 OX2 CONECT OX1 1 CW CONECT OX2 2 PA CW CONECT NX 3 CX CA HNX CONECT CA 4 NX CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OX3 CONECT O 1 C CONECT OX3 2 C HX3 xxCONECT HO2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HNX 1 NX CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HX3 1 OX3 END HET IOT 66 HETNAM IOT ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE HETNAM 2 IOT ESTER FORMUL IOT C18 H28 N9 O10 P1 RESIDUE IOX 19 CONECT C 4 S C1 H HA CONECT S 4 C O1S O2S O3S CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1S 2 S HO1S CONECT O2S 1 S CONECT O3S 1 S CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1S 1 O1S END HET IOX 19 HETNAM IOX phenylmethanesulfonic acid FORMUL IOX C7 H8 O3 S1 RESIDUE IOY 23 CONECT CG 3 CD1 CD2 CB CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 I1 CE2 CONECT I1 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT C 3 OXT O CA CONECT OXT 2 C HO CONECT O 1 C CONECT CA 4 CB N C HA CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HO 1 OXT CONECT HA 1 CA END HET IOY 23 HETSYN IOY 4-IODOPHENYLALANINE HETNAM IOY P-IODO-D-PHENYLALANINE FORMUL IOY C9 H10 I1 N1 O2 RESIDUE IP0 22 CONECT C8 4 C7 H8 H8A H8B CONECT C7 4 C8 C9 C2 H7 CONECT C9 4 C7 H9 H9A H9B CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET IP0 22 HETNAM IP0 2-(1-methylethyl)phenol FORMUL IP0 C9 H12 O1 RESIDUE IP1 45 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C7 H42A H41 CONECT C7 4 C4 C10 H72 H71 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H142 H141 CONECT O15 1 C10 CONECT C16 4 C12 S17 N29 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C16 C30 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 C37 CONECT C33 4 C32 H333 H332 H331 CONECT C37 4 C32 H373 H372 H371 CONECT O42 2 C31 H42 CONECT O43 1 C31 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42A 1 C4 CONECT H41 1 C4 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H142 1 N14 CONECT H141 1 N14 CONECT H16 1 C16 CONECT H19 1 O19 CONECT H30 1 C30 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H42 1 O42 END HET IP1 45 HETNAM IP1 ISOPENICILLIN N FORMUL IP1 C14 H21 N3 O6 S1 RESIDUE IP2 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 xxCONECT HO42 1 O42 xxCONECT HO43 1 O43 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 END HET IP2 34 HETNAM IP2 D-MYO-INOSITOL-4,5-BISPHOSPHATE FORMUL IP2 C6 H14 O12 P2 RESIDUE IP3 18 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT O1 2 C1 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO1 1 O1 END HET IP3 18 HETNAM IP3 1-HYDROXY-3-METHYLBUTANE FORMUL IP3 C5 H12 O1 RESIDUE IP4 22 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N1 C4 CM2 CM3 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET IP4 22 HETNAM IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE FORMUL IP4 C7 H13 N1 O1 RESIDUE IP5 49 CONECT O16 2 C6 HO16 CONECT C6 4 O16 C1 C5 H6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 2 P1 HO41 CONECT O31 2 P1 HO31 CONECT O21 1 P1 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 2 P5 HO45 CONECT O35 2 P5 HO35 CONECT O25 1 P5 CONECT C4 4 C5 O14 C3 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O44 O34 O24 CONECT O44 2 P4 HO44 CONECT O34 2 P4 HO34 CONECT O24 1 P4 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 2 P3 HO43 CONECT O33 1 P3 CONECT O23 2 P3 HO23 CONECT C2 4 C1 C3 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 2 P2 HO22 CONECT O32 1 P2 CONECT O42 2 P2 HO42 CONECT HO16 1 O16 CONECT H6 1 C6 CONECT H1 1 C1 xxCONECT HO41 1 O41 xxCONECT HO31 1 O31 CONECT H5 1 C5 xxCONECT HO45 1 O45 xxCONECT HO35 1 O35 CONECT H4 1 C4 xxCONECT HO44 1 O44 xxCONECT HO34 1 O34 CONECT H3 1 C3 xxCONECT HO43 1 O43 xxCONECT HO23 1 O23 CONECT H2 1 C2 xxCONECT HO22 1 O22 xxCONECT HO42 1 O42 END HET IP5 49 HETSYN IP5 D-MYO-INS(1,2,3,4,5)P5 HETNAM IP5 (1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT HETNAM 2 IP5 AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] FORMUL IP5 C6 H17 O21 P5 RESIDUE IP6 42 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C19 N22 C24 CONECT C24 3 C16 C23 H24 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H24 1 C24 END HET IP6 42 HETNAM IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE FORMUL IP6 C20 H18 N4 RESIDUE IP7 55 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 3 C12 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 HN30 CONECT C31 3 C27 N30 C32 CONECT C32 3 C24 C31 H32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT H32 1 C32 END HET IP7 55 HETNAM IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]P HETNAM 2 IP7 YRIDINE-2,3-DIAMINE FORMUL IP7 C26 H23 N5 O1 RESIDUE IP8 21 CONECT O 1 P1 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 HO2 CONECT C3 3 C2 C4 C5 CONECT O3 2 P1 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C3 H5 H5A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 END HET IP8 21 HETSYN IP8 3-methylbut-3-en-1-yl dihydrogen phosphate HETNAM IP8 Isopentenyl phosphate FORMUL IP8 C5 H11 O4 P1 RESIDUE IP9 101 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 C7 CONECT P3 4 O3 O4P O5P O6P CONECT O4P 1 P3 CONECT O5P 2 P3 HO5P CONECT O6P 2 P3 HO6P CONECT P4 4 O4 O7P O8P O9P CONECT O7P 2 P4 HO7P CONECT O8P 2 P4 HO8P CONECT O9P 1 P4 CONECT P5 4 O5 OPF OPG OPH CONECT OPF 2 P5 HOP1 CONECT OPG 1 P5 CONECT OPH 2 P5 HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 xxCONECT HO2P 1 O2P CONECT C7 4 O3P C8 H16 H17 xxCONECT HO5P 1 O5P xxCONECT HO6P 1 O6P xxCONECT HO7P 1 O7P xxCONECT HO8P 1 O8P xxCONECT HOP1 1 OPF xxCONECT HOP3 1 OPH CONECT C8 4 C7 C9 O19 H20 CONECT H16 1 C7 CONECT H17 1 C7 CONECT C9 4 C8 O20 H18 H19 CONECT O19 2 C8 C10 CONECT O20 2 C9 C11 CONECT H18 1 C9 CONECT H19 1 C9 CONECT C10 3 O19 O21 C12 CONECT C11 3 O20 C13 O22 CONECT O21 1 C10 CONECT C12 4 C10 C14 H21 H22 CONECT C13 4 C11 C15 H23 H24 CONECT O22 1 C11 CONECT H20 1 C8 CONECT C14 4 C12 H25 H26 C16 CONECT H21 1 C12 CONECT H22 1 C12 CONECT C15 4 C13 H27 H28 C17 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT C16 4 C14 H29 C18 H30 CONECT H27 1 C15 CONECT H28 1 C15 CONECT C17 4 C15 H31 H32 C19 CONECT H29 1 C16 CONECT C18 4 C16 C20 H33 H34 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT C19 4 C17 H35 C21 H36 CONECT C20 4 C18 C22 H37 H38 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT C21 4 C19 H39 H40 C23 CONECT H36 1 C19 CONECT C22 4 C20 H41 H42 C24 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C21 CONECT H40 1 C21 CONECT C23 4 C21 C25 H43 H44 CONECT H41 1 C22 CONECT H42 1 C22 CONECT C24 4 C22 H45 H46 H47 CONECT C25 4 C23 H48 H49 H50 CONECT H43 1 C23 CONECT H44 1 C23 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C25 END HET IP9 101 HETSYN IP9 L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dio HETSYN 2 IP9 ctanoyl; [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tr HETSYN 3 IP9 iphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-o HETSYN 4 IP9 ctanoyloxy-propyl] octanoate HETNAM IP9 (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5- HETNAM 2 IP9 tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]ox HETNAM 3 IP9 y}propane-1,2-diyl dioctanoate FORMUL IP9 C25 H50 O22 P4 RESIDUE IPA 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET IPA 12 HETSYN IPA 2-PROPANOL HETNAM IPA ISOPROPYL ALCOHOL FORMUL IPA C3 H8 O1 RESIDUE IPB 25 CONECT C4 3 C5 C3 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 O CONECT C8 4 C4 C9 C10 H8 CONECT C7 4 C1 H73 H72 H71 CONECT O 2 C3 H CONECT C9 4 C8 H93 H92 H91 CONECT C10 4 C8 H103 H102 H101 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H 1 O CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 END HET IPB 25 HETNAM IPB 5-METHYL-2-(1-METHYLETHYL)PHENOL FORMUL IPB C10 H14 O1 RESIDUE IPC 48 CONECT N1 3 C2 C5 C14 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 N1 C15 C18 CONECT C15 3 C14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C22 CONECT C18 3 C14 C17 H18 CONECT C19 3 C15 O20 O21 CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT C22 3 C17 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET IPC 48 HETNAM IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2 HETNAM 2 IPC -CARBOXYLIC ACID FORMUL IPC C22 H21 N1 O3 S1 RESIDUE IPD 27 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT P1 4 O1 O7 O8 O9 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT O7 1 P1 CONECT O8 1 P1 CONECT O9 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET IPD 27 HETNAM IPD D-MYO-INOSITOL-1-PHOSPHATE FORMUL IPD C6 H11 O9 P1 2- RESIDUE IPE 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 H41 H42 CONECT C5 4 C3 H51 H52 H53 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B xxCONECT H3B 1 O3B END HET IPE 26 HETSYN IPE ISOPENTENYL PYROPHOSPHATE HETNAM IPE 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE FORMUL IPE C5 H12 O7 P2 RESIDUE IPF 130 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22A H23A CONECT N1 3 C1 C3 HN1 CONECT C3 4 N1 C4 C13 H3 CONECT C4 4 C3 C5 H41A H42 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 N2 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C3 O13 N3 CONECT O13 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C15 C18 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C14 O18 N4 CONECT O18 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 C27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O27 C32 H1 CONECT O27 2 C27 H27 CONECT N5 3 C28 C31 C37 CONECT C28 4 N5 C29 C32 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N5 C30 H311 H312 CONECT C32 4 C27 C28 O32 H32 CONECT O32 2 C32 H2 CONECT N6 3 C33 C48 HN6 CONECT C33 4 N6 C34 C37 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 N5 C33 O37 CONECT O37 1 C37 CONECT N7 3 C38 C49 HN7 CONECT C38 4 N7 C39 C48 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 C41 C43 CONECT C41 3 C40 N8 H41 CONECT N8 3 C41 C42 HN8 CONECT C42 3 N8 C43 C47 CONECT C43 3 C40 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT C48 3 N6 C38 O48 CONECT O48 1 C48 CONECT C49 3 N7 O49 C50 CONECT O49 1 C49 CONECT C50 4 C49 H501 H502 H503 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H1 1 C27 CONECT H27 1 O27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H2 1 O32 CONECT HN6 1 N6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN7 1 N7 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT HN8 1 N8 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET IPF 130 HETNAM IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL) HETNAM 2 IPF PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMID HETNAM 3 IPF E FORMUL IPF C50 H64 N8 O8 RESIDUE IPG 19 CONECT N 3 CA CN H CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CG1 CG2 HCN CONECT CG1 4 CN HG11 HG12 HG13 CONECT CG2 4 CN HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HCN 1 CN CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET IPG 19 HETNAM IPG N-ISOPROPYL GLYCINE FORMUL IPG C5 H11 N1 O2 RESIDUE IPH 13 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET IPH 13 HETNAM IPH PHENOL FORMUL IPH C6 H6 O1 RESIDUE IPI 22 CONECT P 4 O1 O2 C5 OXT CONECT O1 2 P H1 CONECT O2 1 P CONECT C5 4 P C4 H51C H52C CONECT C4 4 C5 C2 H41C H42C CONECT C2 4 C4 C3 C1 HA CONECT C3 4 C2 H31C H32C H33C CONECT C1 4 C2 H11C H12C H13C CONECT OXT 2 P HXT xxCONECT HXT 1 OXT CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H1 1 O1 END HET IPI 22 HETSYN IPI isoamylphosphonic acid HETNAM IPI 3-methylbutylphosphonic acid FORMUL IPI C5 H13 O3 P1 RESIDUE IPK 58 CONECT OAA 1 CAX CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAB CAG HAD CONECT CAF 3 CAC CAZ HAF CONECT CAG 3 CAD CAZ HAG CONECT CAH 3 CAJ CAY HAH CONECT CAI 3 CAK CAY HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CBA HAK CONECT CAN 4 CAP CBE HAN HANA CONECT CAO 4 CAQ CBE HAO HAOA CONECT CAP 4 CAN NBF HAP HAPA CONECT CAQ 4 CAO NBF HAQ HAQA CONECT CAR 4 SAW CAY HAR HARA CONECT CAS 4 CAZ CBE HAS HASA CONECT SAW 2 CAR C21 CONECT CAX 3 OAA CBA NBF CONECT CAY 3 CAH CAI CAR CONECT CAZ 3 CAF CAG CAS CONECT CBA 3 CAJ CAK CAX CONECT CBE 4 CAN CAO CAS HBE CONECT NBF 3 CAP CAQ CAX CONECT C21 3 SAW N2 N3 CONECT C22 3 N2 C23 C24 CONECT N2 3 C21 C22 H23 CONECT N3 2 C21 C23 CONECT C23 3 C22 N3 C25 CONECT N4 2 C24 C26 CONECT C24 3 C22 N4 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 N4 C25 H26 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HBE 1 CBE CONECT H23 1 N2 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET IPK 58 HETNAM IPK 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl HETNAM 2 IPK )-3H-imidazo[4,5-c]pyridine FORMUL IPK C26 H26 N4 O1 S1 RESIDUE IPL 31 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C3' CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C1' 4 C2' O4P H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C3 C2' H3'1 H3'2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C1' P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET IPL 31 HETNAM IPL INDOLE-3-PROPANOL PHOSPHATE FORMUL IPL C11 H14 N1 O4 P1 RESIDUE IPM 24 CONECT C1 3 C2 O2 O3 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 O4 O5 CONECT C5 4 C3 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT O1 2 C2 HO1 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET IPM 24 HETNAM IPM 3-ISOPROPYLMALIC ACID FORMUL IPM C7 H12 O5 RESIDUE IPN 34 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' O2' CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 I5 CONECT I5 1 C5 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2' 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 END HET IPN 34 HETNAM IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL FORMUL IPN C10 H14 I1 N4 O5 1+ RESIDUE IPO 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 I4 C5 CONECT I4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' HN21 HN22 CONECT C3' 3 C2' O3' N4' CONECT O3' 1 C3' CONECT N4' 3 C3' O4' HN4 CONECT O4' 2 N4' HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN4 1 N4' CONECT HO4 1 O4' END HET IPO 25 HETNAM IPO PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID FORMUL IPO C9 H11 I1 N2 O2 RESIDUE IPP 26 CONECT P 4 O1P O2P C H CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT C 4 P N H1 H2 CONECT N 3 C C1 HN CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' I C5' CONECT I 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H 1 P xxCONECT HOP1 1 O1P CONECT H1 1 C CONECT H2 1 C CONECT HN 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET IPP 26 HETNAM IPP (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID FORMUL IPP C9 H11 I1 N1 O3 P1 RESIDUE IPR 28 CONECT P11 4 O14 O12 O13 O10 CONECT O14 2 P11 H14 CONECT O12 2 P11 H12 CONECT O13 1 P11 CONECT O10 2 P11 P7 CONECT P7 4 O10 O8 O9 O6 CONECT O8 2 P7 HO8 CONECT O9 1 P7 CONECT O6 2 P7 C5 CONECT C5 4 O6 C4 HC51 HC52 CONECT C4 4 C5 C2 HC41 HC42 CONECT C2 4 C4 C1 C3 HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C3 4 C2 HC31 HC32 HC33 xxCONECT H14 1 O14 xxCONECT H12 1 O12 xxCONECT HO8 1 O8 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 END HET IPR 28 HETNAM IPR ISOPENTYL PYROPHOSPHATE FORMUL IPR C5 H14 O7 P2 RESIDUE IPS 6 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 2 P HO4 xxCONECT HO4 1 O4 END HET IPS 6 HETNAM IPS INORGANIC PHOSPHATE GROUP FORMUL IPS H1 O4 P1 2- RESIDUE IPT 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT S1 2 C1 C1' CONECT C1' 4 S1 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET IPT 33 HETSYN IPT 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE HETNAM IPT ISOPROPYL-1-BETA-D-THIOGALACTOSIDE FORMUL IPT C9 H18 O5 S1 RESIDUE IPU 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 S H2 CONECT C3 4 C2 H31 H32 H33 CONECT C 3 S N1 N2 CONECT S 2 C2 C CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET IPU 17 HETNAM IPU S-ISOPROPYL-ISOTHIOUREA FORMUL IPU C4 H10 N2 S1 RESIDUE IPX 49 CONECT C1 4 N14 C15 C18 H1 CONECT C2 3 C3 C4 C10 CONECT C3 3 C2 C5 N8 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 F11 CONECT C7 3 C5 C6 H7 CONECT N8 3 C3 C9 HN8 CONECT C9 3 N8 C10 C12 CONECT C10 3 C2 C9 H10 CONECT F11 1 C6 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C1 C12 HN14 CONECT C15 4 C1 C16 H15 H15A CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 C22 CONECT C18 4 C1 C17 C23 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C18 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 O28 END HET IPX 49 HETNAM IPX 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}- HETNAM 2 IPX 2,3-dihydro-1H-inden-1-yl]butanoic acid FORMUL IPX C22 H21 F1 N2 O3 RESIDUE IPY 89 CONECT C 3 C2 C32 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32A H33 CONECT C4 3 C5 C32 N CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT C32 3 C C4 H32 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 4 C20 C21 C22 HN7 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H11 1 N11 END HET IPY 89 HETSYN IPY IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYL HETSYN 2 IPY AMINO PROPYLAMIDE HETNAM IPY IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IPY C31 H42 N11 O5 1+ RESIDUE IPZ 23 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C9 C10 C2 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C2 3 C8 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 O7 CONECT O7 2 C3 C11 CONECT C11 4 O7 H111 H112 H113 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET IPZ 23 HETSYN IPZ 2-METHOXY-3-ISOPROPYLPYRAZINE HETNAM IPZ 2-ISOPROPYL-3-METHOXYPYRAZINE FORMUL IPZ C8 H12 N2 O1 RESIDUE IQ0 18 CONECT C19 3 O5 C18 OXT CONECT O5 1 C19 CONECT C18 4 C19 C20 C17 H18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 H171 H172 CONECT OXT 2 C19 HXT CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HXT 1 OXT END HET IQ0 18 HETNAM IQ0 cyclopentanecarboxylic acid FORMUL IQ0 C6 H10 O2 RESIDUE IQ1 45 CONECT C25 4 C22 H251 H252 H253 CONECT C22 4 C25 C23 C24 C2 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C2 3 C22 N3 N1 CONECT N3 2 C2 C4 CONECT N1 3 C2 C5 H1 CONECT C5 3 N1 C6 C4 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C4 3 N3 C5 C12 CONECT C12 3 C4 C13 C21 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C21 3 C12 C20 H21 CONECT C20 3 C15 C21 C19 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H18 1 C18 END HET IQ1 45 HETNAM IQ1 3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINO HETNAM 2 IQ1 LINE FORMUL IQ1 C21 H20 N4 RESIDUE IQ6 42 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C8 C11 H3 CONECT C4 3 C8 C12 H4 CONECT C5 3 C1 N19 H5 CONECT C6 3 C9 N21 H6 CONECT C7 3 C2 C9 C10 CONECT C8 3 C3 C4 C9 CONECT C9 3 C6 C7 C8 CONECT C10 3 C7 N19 N21 CONECT C11 3 C3 N20 N22 CONECT C12 3 C4 N20 CL1 CONECT C13 4 C14 C15 H7 H8 CONECT C14 4 C13 C16 H9 H10 CONECT C15 4 C13 C17 H11 H12 CONECT C16 4 C14 C18 H13 H14 CONECT C17 4 C15 C18 H15 H16 CONECT C18 4 C16 C17 N22 H17 CONECT N19 2 C5 C10 CONECT N20 2 C11 C12 CONECT N21 3 C6 C10 H18 CONECT N22 3 C11 C18 H19 CONECT CL1 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 N21 CONECT H19 1 N22 END HET IQ6 42 HETNAM IQ6 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl) HETNAM 2 IQ6 pyridin-2-amine FORMUL IQ6 C18 H19 Cl1 N4 RESIDUE IQA 34 CONECT O21 2 C20 H21 CONECT C20 3 O21 O22 C18 CONECT O22 1 C20 CONECT C18 4 C20 C5 H181 H182 CONECT C5 3 C18 C8 C6 CONECT C8 3 C5 N11 N9 CONECT N11 3 C8 C10 H11 CONECT C10 3 N11 O19 C12 CONECT O19 1 C10 CONECT C12 3 C10 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N9 CONECT N9 3 C8 C13 C7 CONECT C7 3 N9 C6 C3 CONECT C6 3 C5 C7 C4 CONECT C4 3 C6 C1 H4 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C7 C2 H3 CONECT H21 1 O21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET IQA 34 HETNAM IQA (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC HETNAM 2 IQA ACID FORMUL IQA C17 H12 N2 O3 RESIDUE IQB 47 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' H5'1 H5'2 CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C1' 3 C7' C2B C6B CONECT C2B 3 C1' C3B H2' CONECT C3B 3 C2B C4' H3' CONECT C4' 3 C3B BR4' C5B CONECT BR4' 1 C4' CONECT C5B 3 C4' C6B H5' CONECT C6B 3 C1' C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H5' 1 C5B CONECT H6B 1 C6B END HET IQB 47 HETSYN IQB H-89 HETNAM IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFON HETNAM 2 IQB AMIDE FORMUL IQB C20 H20 Br1 N3 O2 S1 RESIDUE IQK 56 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 S1 C6 HN1 CONECT O1 2 C1 C2 CONECT S1 4 N1 C5 O5 O6 CONECT C2 3 O1 C3 C24 CONECT N2 3 S2 C13 HN2 CONECT O2 2 C17 C18 CONECT S2 4 N2 O3 O4 C14 CONECT C3 3 C2 C4 H3 CONECT O3 1 S2 CONECT C4 3 C3 C5 H4 CONECT O4 1 S2 CONECT C5 3 S1 C4 C23 CONECT O5 1 S1 CONECT C6 3 N1 C7 C22 CONECT O6 1 S1 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 N2 C12 C21 CONECT C14 3 S2 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 O2 C16 C19 CONECT C18 4 O2 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C6 C21 H22 CONECT C23 3 C5 C24 H23 CONECT C24 3 C2 C23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET IQK 56 HETNAM IQK N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamid HETNAM 2 IQK e) FORMUL IQK C24 H22 N2 O6 S2 RESIDUE IQO 71 CONECT C4 3 C3 N5 C9 CONECT C6 3 C7 C3 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C13 4 N5 C12 C14 H13 CONECT C15 4 C14 N42 H15 H15A CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 3 N23 C25 C36 CONECT C28 3 C27 C29 H28 CONECT C1 3 N2 N5 O10 CONECT N2 3 C1 C3 HN2 CONECT C3 3 C4 C6 N2 CONECT N5 3 C4 C13 C1 CONECT C9 3 C4 C8 H9 CONECT O10 1 C1 CONECT C11 4 C12 N42 H11 H11A CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 C17 N42 H16 H16A CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N23 2 C24 C32 CONECT C25 3 C20 C24 N26 CONECT N26 2 C25 C27 CONECT C27 3 C28 N26 C32 CONECT C29 3 C28 C30 N34 CONECT C30 3 C29 C31 N35 CONECT C31 3 C30 C32 H31 CONECT C32 3 N23 C27 C31 CONECT C33 3 N34 N35 H33 CONECT N34 3 C29 C33 HN34 CONECT N35 2 C30 C33 CONECT C36 3 C24 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT N42 3 C15 C11 C16 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H31 1 C31 CONECT H33 1 C33 CONECT HN34 1 N34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET IQO 71 HETSYN IQO 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benz HETSYN 2 IQO yl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one HETNAM IQO 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benz HETNAM 2 IQO yl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one FORMUL IQO C34 H29 N7 O1 RESIDUE IQP 37 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' C6' CONECT C2' 4 N1' CM2 C3' H2' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' H5'1 H5'2 CONECT C6' 4 N1' C5' H6'1 H6'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET IQP 37 HETSYN IQP H-7 HETNAM IQP 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE FORMUL IQP C14 H17 N3 O2 S1 RESIDUE IQS 33 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' H5'1 H5'2 H5'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET IQS 33 HETSYN IQS H-8 HETNAM IQS N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE FORMUL IQS C12 H15 N3 O2 S1 RESIDUE IQU 30 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' H1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' H4'1 H4'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET IQU 30 HETNAM IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE FORMUL IQU C11 H13 N3 O2 S1 RESIDUE IQX 44 CONECT N1 2 C2 C3 CONECT C2 3 N1 C4 F28 CONECT C3 3 N1 C5 H3 CONECT C4 3 C2 C6 N17 CONECT C5 3 C3 C6 C7 CONECT C6 3 C4 C5 H6 CONECT C7 3 C5 C8 S11 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 C10 CONECT C10 3 N9 S11 N13 CONECT S11 2 C7 C10 CONECT C12 4 C8 H12 H12A H12B CONECT N13 3 C10 C14 HN13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H15 H15A H15B CONECT O16 1 C14 CONECT N17 3 C4 S18 HN17 CONECT S18 4 N17 O19 O20 C21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT C21 3 S18 C22 S23 CONECT C22 3 C21 N25 C26 CONECT S23 2 C21 C24 CONECT C24 3 S23 N25 C27 CONECT N25 2 C22 C24 CONECT C26 4 C22 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT F28 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN17 1 N17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN13 1 N13 END HET IQX 44 HETSYN IQX N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-flu HETSYN 2 IQX oro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide HETNAM IQX N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino HETNAM 2 IQX }-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]aceta HETNAM 3 IQX mide FORMUL IQX C16 H16 F1 N5 O3 S3 RESIDUE IQZ 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C3 C8 C13 CONECT C10 4 C8 N11 C16 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C9 C12 O29 CONECT C16 4 C10 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 N11 C18 H191 H192 CONECT O29 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET IQZ 34 HETNAM IQZ (12bS)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin- HETNAM 2 IQZ 7(6H)-one FORMUL IQZ C15 H16 N2 O1 RESIDUE IR 1 END HET IR 1 HETNAM IR IRIDIUM ION FORMUL IR Ir1 4+ RESIDUE IR1 35 CONECT O28 1 C27 CONECT C27 3 O28 N26 C16 CONECT N26 2 C27 N25 CONECT N25 2 N26 C15 CONECT C15 3 N25 N14 C16 CONECT N14 2 C15 N13 CONECT C16 3 C27 C15 C17 CONECT C17 3 C16 C18 H1 CONECT C18 3 C17 N13 C24 CONECT N13 2 N14 C18 CONECT C24 3 C18 C12 C23 CONECT C12 3 C24 C11 N7 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 N7 H5 CONECT C23 3 C24 N22 C6 CONECT N22 2 C23 N7 CONECT N7 3 C12 C8 N22 CONECT C6 3 C23 C1 C5 CONECT C1 3 C6 C2 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 H8 CONECT C3 3 C4 C2 H9 CONECT C2 3 C1 C3 H10 CONECT H1 1 C17 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C1 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C2 END HET IR1 35 HETNAM IR1 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4 HETNAM 2 IR1 -c]pyridazin-3-one FORMUL IR1 C18 H10 N6 O1 RESIDUE IR3 1 END HET IR3 1 HETNAM IR3 IRIDIUM (III) ION FORMUL IR3 Ir1 3+ RESIDUE IR4 43 CONECT O 1 C1 CONECT C1 3 O C C2 CONECT C 4 C1 H1 H2 H3 CONECT C2 3 C1 N1 C3 CONECT N1 3 C2 C10 C14 CONECT C10 3 N1 C4 C11 CONECT C4 3 C10 C5 C3 CONECT C5 3 C4 N C6 CONECT N 2 C5 C9 CONECT C9 3 N C8 H4 CONECT C8 3 C9 C7 H5 CONECT C7 3 C8 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C3 3 C2 C4 H8 CONECT C14 3 N1 C13 H9 CONECT C13 3 C14 C12 H10 CONECT C12 3 C13 C11 N2 CONECT C11 3 C10 C12 H11 CONECT N2 3 C12 C18 C15 CONECT C18 4 N2 C17 H12 H13 CONECT C17 4 C18 O1 H14 H15 CONECT O1 2 C17 C16 CONECT C16 4 O1 C15 H16 H17 CONECT C15 4 N2 C16 H18 H19 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C3 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C11 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C15 END HET IR4 43 HETNAM IR4 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]et HETNAM 2 IR4 hanone FORMUL IR4 C19 H19 N3 O2 RESIDUE IR5 46 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 O01 C03 CONECT O01 1 C02 CONECT C03 3 C02 C04 N1 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 C13 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C06 C10 C12 CONECT C12 4 C11 O02 H9 H10 CONECT O02 2 C12 H11 CONECT C13 3 C05 C14 N1 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 C22 CONECT O1 2 C15 C16 CONECT C16 3 O1 C17 C21 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C16 C20 H17 CONECT C22 3 C15 C1 H18 CONECT C1 3 C22 N1 H19 CONECT N1 3 C03 C13 C1 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 O02 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C1 END HET IR5 46 HETNAM IR5 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl} HETNAM 2 IR5 ethanone FORMUL IR5 C23 H19 N1 O3 RESIDUE IR6 48 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 O01 C03 CONECT O01 1 C02 CONECT C03 3 C02 C04 N1 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 C13 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C06 C10 S CONECT S 4 C11 C12 O02 O03 CONECT C12 4 S H9 H10 H11 CONECT O02 1 S CONECT O03 1 S CONECT C13 3 C05 C14 N1 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 C22 CONECT O1 2 C15 C16 CONECT C16 3 O1 C17 C21 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C16 C20 H17 CONECT C22 3 C15 C1 H18 CONECT C1 3 C22 N1 H19 CONECT N1 3 C03 C13 C1 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C1 END HET IR6 48 HETNAM IR6 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl HETNAM 2 IR6 }ethanone FORMUL IR6 C23 H19 N1 O4 S1 RESIDUE IRA 22 CONECT C1 3 C2 O1 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 BR1 CONECT C5 3 C4 C7 H3 CONECT O1 2 C1 C6 CONECT C6 4 O1 H4 H5 H6 CONECT BR1 1 C4 CONECT C7 3 C1 C5 C9 CONECT C8 3 O2 C9 O3 CONECT O2 1 C8 CONECT C9 4 C7 C8 H7 H8 CONECT O3 2 C8 H9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 O3 END HET IRA 22 HETNAM IRA (5-bromo-2-methoxyphenyl)acetic acid FORMUL IRA C9 H9 Br1 O3 RESIDUE IRB 35 CONECT OAA 1 CAO CONECT OAB 1 CAR CONECT OAC 2 NAL HOAC CONECT OAD 2 CAO HOAD CONECT BRAE 1 CAQ CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAF CAW HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAP CAX HAK CONECT NAL 2 OAC CAT CONECT NAM 3 CAR CAY HNAM CONECT NAN 3 CAS CAV HNAN CONECT CAO 3 OAA OAD CAP CONECT CAP 3 CAH CAK CAO CONECT CAQ 3BRAE CAG CAY CONECT CAR 3 OAB NAM CAU CONECT CAS 3 NAN CAT CAU CONECT CAT 3 NAL CAS CAX CONECT CAU 3 CAR CAS CAW CONECT CAV 3 CAJ NAN CAX CONECT CAW 3 CAI CAU CAY CONECT CAX 3 CAK CAT CAV CONECT CAY 3 NAM CAQ CAW CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAM 1 NAM CONECT HNAN 1 NAN CONECT HOAD 1 OAD END HET IRB 35 HETSYN IRB Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(h HETSYN 2 IRB ydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxyli HETSYN 3 IRB c acid HETNAM IRB (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetr HETNAM 2 IRB ahydro-2,3'-biindole-5-carboxylic acid FORMUL IRB C17 H10 Br1 N3 O4 RESIDUE IRC 102 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C2P CI1 CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CI1 3 S1P OI1 CI2 CONECT OI1 1 CI1 CONECT CI2 4 CI1 OI2 CI3 HI2 CONECT OI2 2 CI2 HOI2 CONECT CI3 4 CI2 CI4 HI3 HI3A CONECT CI4 4 CI3 CI5 CI6 HI4 CONECT CI5 4 CI4 HI5 HI5A HI5B CONECT CI6 4 CI4 HI6 HI6A HI6B CONECT H1B 1 C1B CONECT H2A 1 C2A xxCONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P xxCONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P xxCONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A xxCONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HI2 1 CI2 CONECT HOI2 1 OI2 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI5B 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HI6B 1 CI6 END HET IRC 102 HETSYN IRC (R)-2-hydroxy-4-methylpentanoyl-CoA HETNAM IRC S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl) HETNAM 2 IRC -4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-p HETNAM 3 IRC hosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dime HETNAM 4 IRC thyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-hydrox HETNAM 5 IRC y-4-methyl-pentanethioate FORMUL IRC C27 H46 N7 O18 P3 S1 RESIDUE IRE 55 CONECT CAO 4 CAL NBE HAO1 HAO2 CONECT CAL 4 CAO OAU HAL1 HAL2 CONECT OAU 2 CAL CAM CONECT CAM 4 OAU CAP HAM1 HAM2 CONECT CAP 4 CAM NBE HAP1 HAP2 CONECT NBE 3 CAO CAP CAN CONECT CAN 4 NBE CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAV HAK1 HAK2 CONECT OAV 2 CAK CBA CONECT CBA 3 OAV CAZ CAI CONECT CAZ 3 CBA CAH OAT CONECT CAH 3 CAZ C4 HAH CONECT OAT 2 CAZ CAA CONECT CAA 4 OAT HAA1 HAA2 HAA3 CONECT CAI 3 CBA C5 HAI CONECT C5 3 CAI C4 C6 CONECT C4 3 CAH C5 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAS CONECT NAS 2 C6 CAY CONECT CAY 3 NAS CAG CAE CONECT CAG 3 CAY CAX HAG CONECT CAX 3 CAG CL CAW CONECT CL 1 CAX CONECT CAW 3 CAX FAB CAD CONECT FAB 1 CAW CONECT CAD 3 CAW CAE HAD CONECT CAE 3 CAY CAD HAE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE END HET IRE 55 HETNAM IRE 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3-MORPHOLIN-4-YL HETNAM 2 IRE PROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE FORMUL IRE C22 H24 Cl1 F1 N4 O3 RESIDUE IRF 44 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C9 I8 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HC CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT I8 1 C8 CONECT O5' 2 C5' H5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT HC 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET IRF 44 HETSYN IRF 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL) HETNAM IRF 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G HETNAM 2 IRF ]PTERIDIN-10(2H)-YL)-D-RIBITOL FORMUL IRF C16 H17 I1 N4 O6 RESIDUE IRG 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAP CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 NAN CONECT NAA 3 CAO HNAA HNAB CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAP HAE CONECT CAF 3 CAD CAP HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 C5 CAG HAH CONECT CAI 3 C4 CAO HAI CONECT CAJ 4 CAK CAU HAJ HAJA CONECT CAK 4 CAJ CAU HAK HAKA CONECT NAN 3 C6 CAU HNAN CONECT CAO 3 NAA CAG CAI CONECT CAP 3 C2 CAE CAF CONECT CAU 4 CAJ CAK NAN HAU CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HAU 1 CAU END HET IRG 37 HETNAM IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine FORMUL IRG C17 H16 N4 RESIDUE IRI 25 CONECT N1 4 IR HN11 HN12 HN13 CONECT N2 4 IR HN21 HN22 HN23 CONECT N3 4 IR HN31 HN32 HN33 CONECT N4 4 IR HN41 HN42 HN43 CONECT N5 4 IR HN51 HN52 HN53 CONECT N6 4 IR HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET IRI 25 HETNAM IRI IRIDIUM HEXAMMINE ION FORMUL IRI H18 Ir1 N6 3+ RESIDUE IRL 78 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 H4 H5 H6 CONECT C8 4 C5 H7 H8 H9 CONECT C9 3 C3 N10 O26 CONECT N10 3 C9 C11 C25 CONECT C11 4 N10 C12 C27 H10 CONECT C12 4 C11 C13 H11 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H15 CONECT C18 3 C13 C17 H16 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT C25 4 N10 H22 H23 H24 CONECT O26 1 C9 CONECT C27 3 C11 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H25 CONECT C30 4 N29 C31 C32 H26 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 H27 H28 CONECT C33 3 C32 C34 C37 CONECT C34 3 C33 N35 H29 CONECT N35 3 C34 C36 H30 CONECT C36 3 N35 C37 C38 CONECT C37 3 C33 C36 C41 CONECT C38 3 C36 C39 H31 CONECT C39 3 C38 C40 H32 CONECT C40 3 C39 C41 H33 CONECT C41 3 C37 C40 H34 CONECT O42 1 C31 CONECT O43 2 C31 H35 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 N29 CONECT H26 1 C30 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C34 CONECT H30 1 N35 CONECT H31 1 C38 CONECT H32 1 C39 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 O43 END HET IRL 78 HETNAM IRL (2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl HETNAM 2 IRL )(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propan HETNAM 3 IRL oic acid (non-preferred name) FORMUL IRL C36 H35 N3 O4 RESIDUE IRN 31 CONECT C5 3 C4 N1 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C5 C2 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O6 O7 O8 CONECT O6 2 P HO6 CONECT O7 1 P CONECT O8 2 P HO8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO6 1 O6 xxCONECT HO8 1 O8 END HET IRN 31 HETNAM IRN 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole FORMUL IRN C8 H13 N2 O7 P1 RESIDUE IRO 15 CONECT OAA 1 CAH CONECT CAH 3 OAA OAD CAI CONECT OAD 2 CAH H1 CONECT CAI 3 CAH CAJ NAF CONECT CAJ 3 CAI I CAL CONECT I 1 CAJ CONECT CAL 3 CAJ OAC NAG CONECT OAC 1 CAL CONECT NAG 3 CAL CAK H3 CONECT CAK 3 NAG OAB NAF CONECT OAB 1 CAK CONECT NAF 3 CAI CAK H2 CONECT H1 1 OAD CONECT H3 1 NAG CONECT H2 1 NAF END HET IRO 15 HETSYN IRO 5-iodoorotic acid HETNAM IRO 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxy HETNAM 2 IRO lic acid FORMUL IRO C5 H3 I1 N2 O4 RESIDUE IRP 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C4 3 C9 N3 C5 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C5 3 N7 C4 C6 xxCONECT HO1 1 O1P xxCONECT HO2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT H2 1 C2 END HET IRP 38 HETNAM IRP (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-R HETNAM 2 IRP IBITOL-5-PHOSPHATE FORMUL IRP C11 H15 N4 O7 P1 RESIDUE IRS 14 CONECT N1 3 C1 H1 H9 CONECT C1 4 N1 C2 H2 H3 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H4 H5 H6 CONECT C4 3 C2 H7 H8 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N1 END HET IRS 14 HETNAM IRS 2-methylprop-2-en-1-amine FORMUL IRS C4 H9 N1 RESIDUE IS1 76 CONECT CAM 3 CAI CBE HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CBE HAN CONECT CBE 3 CAM CAN CBC CONECT CBC 3 CBE OAB NBK CONECT OAB 1 CBC CONECT NBK 3 CBC CAY CAX CONECT CAY 4 NBK CAW HAY HAYA CONECT CAW 4 CAY CBF HAW HAWA CONECT CAX 4 NBK CAV HAX HAXA CONECT CAV 4 CAX CBF HAV HAVA CONECT CBF 4 CAW CAV CAU HBF CONECT CAU 4 CBF CAS HAU HAUA CONECT CAS 4 CAU CAR HAS HASA CONECT CAR 4 CAS CAT HAR HARA CONECT CAT 4 CAR NAZ HAT HATA CONECT NAZ 3 CAT CBB HNAZ CONECT CBB 3 NAZ OAA CAF CONECT OAA 1 CBB CONECT CAF 3 CBB CAG HAF CONECT CAG 3 CAF CBD HAG CONECT CBD 3 CAG CAP CAL CONECT CAP 3 CBD NBL HAP CONECT CAL 3 CBD CAK HAL CONECT CAK 3 CAL CAO HAK CONECT CAO 3 CAK NBL HAO CONECT NBL 3 CAP CAO C1' CONECT C1' 4 NBL O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBF 1 CBF CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAZ 1 NAZ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET IS1 76 HETSYN IS1 3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxop HETSYN 2 IS1 rop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyme HETSYN 3 IS1 thyl)tetrahydrofuran-2-yl)pyridinium HETNAM IS1 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]b HETNAM 2 IS1 utyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridi HETNAM 3 IS1 nium FORMUL IS1 C29 H38 N3 O6 1+ RESIDUE IS2 27 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C4 C12 H11 CONECT C12 3 N11 O13 P14 CONECT O13 1 C12 CONECT P14 4 C12 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT C18 4 C1 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 xxCONECT H15 1 O15 xxCONECT H16 1 O16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET IS2 27 HETSYN IS2 ISO24 HETNAM IS2 [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID FORMUL IS2 C9 H12 N1 O4 P1 RESIDUE IS3 28 CONECT O 2 P1 P2 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 H10 CONECT P2 4 O O4 O5 S6 CONECT C3 4 C2 C4 C5 H11 CONECT O3 1 P1 CONECT C4 4 C3 H4 H4A H4B CONECT O4 1 P2 CONECT C5 4 C3 H5 H5A H12 CONECT O5 2 P2 H13 CONECT S6 2 P2 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT H10 1 O2 CONECT H11 1 C3 CONECT H12 1 C5 xxCONECT H13 1 O5 CONECT H14 1 S6 END HET IS3 28 HETSYN IS3 O-(3-methylbutyl) trihydrogen thiodiphosphate HETNAM IS3 Isopentenyl Diphosphate Beta-S FORMUL IS3 C5 H14 O6 P2 S1 RESIDUE ISA 22 CONECT I 1 CZ CONECT CZ 3 I CE1 CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 C4 CONECT C4 4 CG C3 H41 H42 CONECT C3 4 C4 S3 C2 H3 CONECT S3 2 C3 HS3 CONECT C2 3 C3 O3 O2 CONECT O3 1 C2 CONECT O2 2 C2 HO2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HS3 1 S3 CONECT HO2 1 O2 END HET ISA 22 HETSYN ISA PD150606 HETNAM ISA 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID FORMUL ISA C9 H9 I1 O2 S1 RESIDUE ISB 14 CONECT CA 4 C CB1 CB2 HCA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT HCA 1 CA CONECT HO2 1 O2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET ISB 14 HETNAM ISB ISOBUTYRIC ACID FORMUL ISB C4 H8 O2 RESIDUE ISC 26 CONECT C 3 C1 O1 O2 CONECT C1 3 C C2 C6 CONECT O1 1 C CONECT C2 4 C1 C3 O3 H2 CONECT O2 2 C HO2 CONECT C3 4 C2 C4 O3' H3 CONECT O3 2 C2 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 O1' C2' O2' CONECT O1' 2 C1' HO1' CONECT C2' 3 C1' C3' O3' CONECT O2' 1 C1' CONECT C3' 3 C2' H3' H3'A CONECT O3' 2 C3 C2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO1' 1 O1' CONECT HO2 1 O2 END HET ISC 26 HETSYN ISC ISOCHORISMIC ACID HETNAM ISC (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1, HETNAM 2 ISC 3-diene-1-carboxylic acid FORMUL ISC C10 H10 O6 RESIDUE ISD 20 CONECT O6 1 C5 CONECT C5 3 O6 C4 O1 CONECT C4 3 C5 O8 C3 CONECT O8 2 C4 HO8 CONECT C3 3 C4 O7 C2 CONECT O7 2 C3 HO7 CONECT O1 2 C5 C2 CONECT C2 4 C3 O1 C9 H2 CONECT C9 4 C2 O11 C13 H9 CONECT O11 2 C9 HO11 CONECT C13 4 C9 O14 H131 H132 CONECT O14 2 C13 HO14 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO14 1 O14 END HET ISD 20 HETSYN ISD ISOASCORBIC ACID HETNAM ISD (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5 HETNAM 2 ISD H)-ONE FORMUL ISD C6 H8 O6 RESIDUE ISE 22 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 END HET ISE 22 HETSYN ISE Inosose, Myo-inosose HETNAM ISE (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone FORMUL ISE C6 H10 O6 RESIDUE ISF 30 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 I1 CONECT I1 1 C5 CONECT C6 3 C2 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O18 END HET ISF 30 HETNAM ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID FORMUL ISF C14 H11 I1 O3 S1 RESIDUE ISH 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 O12 CONECT N7 2 C3 C8 CONECT C8 3 N7 N9 NP1 CONECT N9 3 C4 C8 CA1 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 O12 CA2 H11 CONECT O12 2 C6 C11 CONECT CA1 4 N9 CB1 HA1 HA1A CONECT CA2 4 C11 NP3 HA2 HA2A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 NP2 HD1 HD1A HD1B CONECT CE1 4 NP2 HE1 HE1A HE1B CONECT CG1 4 CB1 NP2 HG1 HG1A CONECT CG2 4 NP3 HG2 HG2A HG2B CONECT CG3 4 NP3 HG3 HG3A HG3B CONECT NP1 3 C8 HNP1 HNPA CONECT NP2 3 CD1 CE1 CG1 CONECT NP3 3 CA2 CG2 CG3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HB1 1 CB1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG3 1 CG3 CONECT HNP1 1 NP1 CONECT H10A 1 C10 CONECT HA1A 1 CA1 CONECT HA2A 1 CA2 CONECT HB1A 1 CB1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HE1A 1 CE1 CONECT HE1B 1 CE1 CONECT HG1A 1 CG1 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HNPA 1 NP1 END HET ISH 50 HETNAM ISH (7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop HETNAM 2 ISH yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine FORMUL ISH C17 H27 N5 O1 RESIDUE ISI 50 CONECT C1 3 C2 C6 H1 CONECT NP1 3 C8 HNP1 HNPA CONECT C2 3 C1 C3 H2 CONECT NP2 3 CD1 CE1 CG1 CONECT C3 3 C2 C4 N7 CONECT NP3 3 CA2 CG2 CG3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 O12 CONECT N7 2 C3 C8 CONECT C8 3 NP1 N7 N9 CONECT N9 3 C4 C8 CA1 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 O12 CA2 H11 CONECT O12 2 C6 C11 CONECT CA1 4 N9 CB1 HA1 HA1A CONECT CA2 4 NP3 C11 HA2 HA2A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 NP2 HD1 HD1A HD1B CONECT CE1 4 NP2 HE1 HE1A HE1B CONECT CG1 4 NP2 CB1 HG1 HG1A CONECT CG2 4 NP3 HG2 HG2A HG2B CONECT CG3 4 NP3 HG3 HG3A HG3B CONECT H1 1 C1 CONECT HNP1 1 NP1 CONECT HNPA 1 NP1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE1B 1 CE1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 END HET ISI 50 HETNAM ISI (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop HETNAM 2 ISI yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine FORMUL ISI C17 H27 N5 O1 RESIDUE ISJ 26 CONECT C1 4 C2 C6 O11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C1 C5 O10 H6 CONECT C7 3 C3 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT O10 2 C6 HO10 CONECT O11 2 C1 C12 CONECT C12 3 O11 C13 C16 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT C16 3 C12 H16 H16A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET ISJ 26 HETSYN ISJ Chorismic Acid HETNAM ISJ (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1, HETNAM 2 ISJ 5-diene-1-carboxylic acid FORMUL ISJ C10 H10 O6 RESIDUE ISL 45 CONECT O2' 1 C2' CONECT C2' 3 O2' C1' C3' CONECT C1' 4 C2' O1' H1 H2 CONECT O1' 2 C1' H3 CONECT C3' 4 C2' O3' C4' H4 CONECT O3' 2 C3' H5 CONECT C4' 4 C3' O4' C5' H6 CONECT O4' 2 C4' H7 CONECT C5' 4 C4' O5' C6' H8 CONECT O5' 2 C5' H9 CONECT C6' 4 C5' O6' H10 H11 CONECT O6' 2 C6' C1 CONECT C1 4 O6' O5 C2 H12 CONECT O5 2 C1 C5 CONECT C5 4 O5 C4 C6 H13 CONECT C4 4 C5 O4 C3 H14 CONECT O4 2 C4 H15 CONECT C3 4 C4 O3 C2 H16 CONECT O3 2 C3 H17 CONECT C2 4 C1 C3 O2 H18 CONECT O2 2 C2 H19 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT H1 1 C1' CONECT H2 1 C1' CONECT H3 1 O1' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C4' CONECT H7 1 O4' CONECT H8 1 C5' CONECT H9 1 O5' CONECT H10 1 C6' CONECT H11 1 C6' CONECT H12 1 C1 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 O4 CONECT H16 1 C3 CONECT H17 1 O3 CONECT H18 1 C2 CONECT H19 1 O2 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 END HET ISL 45 HETNAM ISL 6-O-alpha-D-glucopyranosyl-D-fructose FORMUL ISL C12 H22 O11 RESIDUE ISM 26 CONECT O1 1 C1 CONECT C1 3 O1 C2 OX0 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 H11N H12N CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O2 O3 CONECT O2 1 C9 CONECT O3 2 C9 C10 CONECT C10 4 O3 H101 H102 H103 CONECT OX0 2 C1 HX0 CONECT HX0 1 OX0 CONECT H3 1 C3 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ISM 26 HETNAM ISM 5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID FORMUL ISM C10 H11 N1 O4 RESIDUE ISN 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT N1 3 C6 C10 H1 CONECT C6 3 C1 C5 N1 CONECT C7 3 C1 C10 O8 CONECT C10 3 N1 C7 O11 CONECT O8 1 C7 CONECT O11 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 N1 END HET ISN 16 HETNAM ISN ISATIN FORMUL ISN C8 H5 N1 O2 RESIDUE ISO 23 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET ISO 23 HETNAM ISO PARA-ISOPROPYLANILINE FORMUL ISO C9 H13 N1 RESIDUE ISP 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 H31 H32 H33 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 C2 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET ISP 17 HETNAM ISP PHOSPHORYLISOPROPANE FORMUL ISP C3 H9 O4 P1 RESIDUE ISQ 17 CONECT C1 3 N2 C8A H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET ISQ 17 HETNAM ISQ ISOQUINOLINE FORMUL ISQ C9 H7 N1 RESIDUE ISS 22 CONECT CAG 3 OAH CAI HAG CONECT OAH 1 CAG CONECT CAI 3 CAG CAJ HAI CONECT CAJ 3 CAI NAK HAJ CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL OAN CAO CONECT OAN 1 CAM CONECT CAO 4 CAM CAP HAO HAOA CONECT CAP 4 CAO OAQ HAP HAPA CONECT OAQ 2 CAP HOAQ CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HOAQ 1 OAQ END HET ISS 22 HETNAM ISS (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal FORMUL ISS C7 H11 N1 O3 RESIDUE IST 29 CONECT C2 4 C5 H21 H23 H22 CONECT C5 4 C2 C8 H51 H52 CONECT C8 4 C5 C10 CA1 H8 CONECT C10 4 C8 H101 H102 H103 CONECT CA1 4 C8 C16 N11 HA1 CONECT C16 4 CA1 O18 CA2 H16 CONECT O18 2 C16 H18 CONECT CA2 4 C16 C23 HA21 HA22 CONECT C23 3 CA2 O24 O25 CONECT O24 2 C23 H24 CONECT O25 1 C23 CONECT N11 3 CA1 H11 H12 CONECT H21 1 C2 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HA1 1 CA1 CONECT H16 1 C16 CONECT H18 1 O18 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT H24 1 O24 CONECT H11 1 N11 CONECT H12 1 N11 END HET IST 29 HETNAM IST ISOSTATINE FORMUL IST C8 H17 N1 O3 RESIDUE ISU 14 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 SE HC21 HC22 CONECT SE 2 C2 C3 CONECT C3 3 SE N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 2 C3 HN2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET ISU 14 HETNAM ISU SE-ETHYL-ISOSELENOUREA FORMUL ISU C3 H8 N2 Se1 RESIDUE ISW 77 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 1 CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 2 CGD HO1D CONECT C2A 3 C1A C3A CAA CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 1 CGD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 4 NB C3B CHC H33 CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 4 C1C C4B HHC H34 CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HO1D 1 O1D CONECT HO2A 1 O2A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT H33 1 C4B CONECT H34 1 CHC END HET ISW 77 HETSYN ISW Isoporphyrin containing Fe HETNAM ISW {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-d HETNAM 2 ISW ihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~2 HETNAM 3 ISW 4~]dipropanoato(2-)}iron FORMUL ISW C34 H34 Fe1 N4 O4 RESIDUE ISX 44 CONECT O6 2 C6 H6 CONECT C5 4 N5 C4 H5C1 H5C2 CONECT N5 3 C5 C1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HA CONECT C2 4 C3 C1 C6 H2 CONECT C1 4 N5 C2 H1C1 H1C2 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HB CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HC CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HD CONECT C5A 4 C4A C6A O5A H5A CONECT C6 4 O6 C2 H6C1 H6C2 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C1A C5A CONECT H6 1 O6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HB 1 O2A CONECT H3A 1 C3A CONECT HC 1 O3A CONECT H4A 1 C4A CONECT HD 1 O4A CONECT H5A 1 C5A CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A END HET ISX 44 HETNAM ISX GLUCOSE BETA-1,3-ISOFAGAMINE FORMUL ISX C12 H23 N1 O8 RESIDUE ISY 26 CONECT P1 4 O2 O4 O5 O6 CONECT O2 2 P1 P3 CONECT P3 4 O2 O7 O8 S9 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 1 P3 CONECT O8 2 P3 HO8 CONECT S9 2 P3 C10 CONECT C10 4 S9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 H14 H14A xxCONECT HO4 1 O4 xxCONECT HO6 1 O6 xxCONECT HO8 1 O8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET ISY 26 HETSYN ISY Isopentyl S-Thiolodiphosphate HETNAM ISY 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid FORMUL ISY C5 H12 O6 P2 S1 RESIDUE ISZ 15 CONECT C2 3 C4 C1 H2 CONECT C4 3 C2 N1 H4 CONECT N1 2 C4 C5 CONECT C5 3 N1 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 C6 CONECT C6 3 C1 O1 N2 CONECT O1 1 C6 CONECT N2 2 C6 N3 CONECT N3 2 N2 HN1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN1 1 N3 END HET ISZ 15 HETSYN ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LA HETSYN 2 ISZ NIZID; NYDRAZID HETNAM ISZ 4-(DIAZENYLCARBONYL)PYRIDINE FORMUL ISZ C6 H5 N3 O1 RESIDUE IT1 47 CONECT C2 3 C3 N1 C2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H6 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 2 CE C4A CONECT OP1 1 P CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 C5 OP4 H5A H5AA CONECT C4A 3 C4 NZ H4A CONECT O3 2 C3 HO3 CONECT N1 2 C2 C6 CONECT C2A 4 C2 H2A H2AA H2AB CONECT H6 1 C6 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT HXT 1 OXT END HET IT1 47 HETNAM IT1 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymeth HETNAM 2 IT1 yl)pyridin-4-yl]methylideneamino]hexanoic acid FORMUL IT1 C14 H22 N3 O7 P1 RESIDUE IT2 18 CONECT N 3 CAE CAF CAH CONECT SAA 2 CAH HSAA CONECT SAB 1 CAH CONECT CAC 4 CAE OAG HAC HACA CONECT CAD 4 CAF OAG HAD HADA CONECT CAE 4 N CAC HAE HAEA CONECT CAF 4 N CAD HAF HAFA CONECT OAG 2 CAC CAD CONECT CAH 3 N SAA SAB CONECT HSAA 1 SAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF END HET IT2 18 HETNAM IT2 morpholine-4-carbodithioic acid FORMUL IT2 C5 H9 N1 O1 S2 RESIDUE IT5 31 CONECT N11 1 CAD CONECT N22 3 CAJ CAK CAN CONECT SAB 1 CAN CONECT SAC 2 CAN HSAC CONECT CAD 2 N11 CAQ CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAO HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 4 N22 CAL HAJ HAJA CONECT CAK 4 N22 CAM HAK HAKA CONECT CAL 4 CAJ CAQ HAL HALA CONECT CAM 4 CAK CAQ HAM HAMA CONECT CAN 3 N22 SAB SAC CONECT CAO 3 CAH CAI CAQ CONECT CAQ 4 CAD CAL CAM CAO CONECT HSAC 1 SAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET IT5 31 HETNAM IT5 4-cyano-4-phenylpiperidine-1-carbodithioic acid FORMUL IT5 C13 H14 N2 S2 RESIDUE ITA 38 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 N9 O27 CONECT N9 3 C8 C10 S14 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT S14 4 N9 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 C7 S14 C18 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 O20 O25 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H24 CONECT O25 1 C19 CONECT C26 3 C1 C18 H26 CONECT O27 1 C8 CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 O13 END HET ITA 38 HETSYN ITA 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D] HETSYN 2 ITA ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER HETNAM ITA {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[ HETNAM 2 ITA 1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID FORMUL ITA C16 H11 N1 O9 S1 RESIDUE ITB 32 CONECT C1 3 C10 C6 C2 CONECT C10 3 C1 C14 C9 CONECT C14 3 C10 O19 N15 CONECT O19 1 C14 CONECT N15 3 C14 C20 S16 CONECT C20 4 N15 C21 H201 H202 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 HO23 CONECT O22 1 C21 CONECT S16 4 N15 O18 O17 C9 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C9 3 C10 S16 C8 CONECT C8 3 C9 C11 C7 CONECT C11 3 C8 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 HO12 CONECT C7 3 C8 C6 H7 CONECT C6 3 C1 C7 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO23 1 O23 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET ITB 32 HETSYN ITB 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]I HETSYN 2 ITB SOTHIAZOLE-4-CARBOXYLIC ACID HETNAM ITB 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHI HETNAM 2 ITB AZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE FORMUL ITB C14 H9 N1 O7 S1 RESIDUE ITC 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C2' C3 CONECT C2' 3 C2 O2' N2' CONECT O2' 1 C2' CONECT N2' 3 C2' H2'1 H2'2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C4' C4D CONECT C4' 4 N4 H4'1 H4'2 H4'3 CONECT C4D 4 N4 H4D1 H4D2 H4D3 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A C5A H51C H52C CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C6' C6A CONECT O6 2 C6 C11 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT O11 1 C11 CONECT C5B 4 C5A C12 H5B1 H5B2 CONECT C12 3 C5B O12 C4B CONECT O12 1 C12 CONECT C4B 4 C1 C4A C12 O4B CONECT O4B 2 C4B H4B CONECT C11 3 O6 C6B O11 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4A CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H4D1 1 C4D CONECT H4D2 1 C4D CONECT H4D3 1 C4D CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H5A 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H4B 1 O4B END HET ITC 56 HETSYN ITC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O HETSYN 2 ITC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8 HETSYN 3 ITC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH HETSYN 4 ITC ALENE-2-CARBOXAMIDE HETNAM ITC ISO-7-CHLORTETRACYCLINE FORMUL ITC C22 H23 Cl1 N2 O8 RESIDUE ITD 61 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C4 CONECT S1 2 C4 C5 CONECT C2 4 C1 N1 C3 C6 CONECT N2 3 C4 C6 C7 CONECT S2 2 C8 C9 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C9 C10 HN3 CONECT C4 3 N1 S1 N2 CONECT N4 2 C9 C16 CONECT C5 3 S1 C7 H5 CONECT C6 4 C2 N2 H6 H6A CONECT C7 3 N2 C5 C8 CONECT C8 4 S2 C7 H8 H8A CONECT C9 3 S2 N3 N4 CONECT C10 4 N3 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 4 N4 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET ITD 61 HETNAM ITD (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-y HETNAM 2 ITD l)methyl N,N'-dicyclohexylimidothiocarbamate FORMUL ITD C21 H34 N4 S2 RESIDUE ITE 25 CONECT N1 2 C10 C1 CONECT N3 3 C5 C6 H81 CONECT C4 3 C7 C3 N2 CONECT C5 3 N3 N2 N4 CONECT C6 4 N3 H6 H6A H9 CONECT C7 3 C4 C8 N4 CONECT C8 3 C7 C1 H8 CONECT C10 3 N1 N5 H10 CONECT C1 3 N1 C8 C2 CONECT C2 3 C1 C3 C9 CONECT C3 3 C4 C2 H3 CONECT N2 3 C4 C5 HN2 CONECT N4 2 C5 C7 CONECT C9 3 C2 O1 N5 CONECT O1 1 C9 CONECT N5 3 C10 C9 HN5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN2 1 N2 CONECT H81 1 N3 CONECT H9 1 C6 END HET ITE 25 HETNAM ITE 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin HETNAM 2 ITE -8-one FORMUL ITE C10 H9 N5 O1 RESIDUE ITI 72 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C16 H5 CONECT C6 3 C17 C2 H6 CONECT C7 3 C17 C3 H7 CONECT C8 3 C11 C18 H8 CONECT C10 3 C4 C20 H10 CONECT C13 3 C15 C21 H13 CONECT C15 3 C13 N34 H15 CONECT C17 3 C6 C7 C33 CONECT C20 3 C10 C14 N40 CONECT C21 3 C13 C23 N35 CONECT C22 3 C16 C23 N36 CONECT C24 3 N34 N35 N39 CONECT C26 3 C27 N37 H26 CONECT C28 3 C33 N40 O41 CONECT C1 3 C2 C3 H1 CONECT C2 3 C6 C1 H2 CONECT C3 3 C7 C1 H3 CONECT C9 3 C12 C18 H9 CONECT C11 3 C8 C19 H11 CONECT C12 3 C9 C19 H12 CONECT C14 3 C20 C16 H14 CONECT C16 3 C5 C22 C14 CONECT C18 3 C8 C9 N38 CONECT C19 3 C11 C12 N39 CONECT C23 3 C21 C22 N37 CONECT C25 3 N36 N37 S43 CONECT C27 3 C26 S43 H27 CONECT C29 4 C31 N38 H29 H29A CONECT C30 4 C32 N38 H30 H30A CONECT C31 4 C29 O42 H31 H31A CONECT C32 4 C30 O42 H32 H32A CONECT C33 4 C17 C28 H33 H33A CONECT N34 2 C15 C24 CONECT N35 2 C21 C24 CONECT N36 2 C22 C25 CONECT N37 3 C26 C23 C25 CONECT N38 3 C18 C29 C30 CONECT N39 3 C24 C19 HN39 CONECT N40 3 C20 C28 HN40 CONECT O41 1 C28 CONECT O42 2 C31 C32 CONECT S43 2 C25 C27 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN39 1 N39 CONECT HN40 1 N40 END HET ITI 72 HETNAM ITI N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-y HETNAM 2 ITI l}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylaceta HETNAM 3 ITI mide FORMUL ITI C33 H29 N7 O2 S1 RESIDUE ITL 124 CONECT C8 4 C14 C9 C7 H8 CONECT C5 4 C6 C4 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 1 C34 CONECT N1 3 C27 C33 C26 CONECT C2 4 C1 C3 H2 H2A CONECT N3 3 C30 C37 C31 CONECT C4 4 C5 C3 H4 H4A CONECT O1 2 C24 HO1 CONECT C24 3 O1 O2 C23 CONECT O2 1 C24 CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C8 C15 C13 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C7 4 C8 C6 H7 H7A CONECT C10 4 C5 C9 C19 C1 CONECT C19 4 C10 H19 H19A H19B CONECT C1 4 C2 C10 H1 H1A CONECT C3 4 C2 C4 N4 H3 CONECT N4 3 C3 C41 HN4 CONECT C41 3 N4 O C40 CONECT O 1 C41 CONECT C40 4 C41 C39 H40 H40A CONECT C39 4 C40 C35 H39 H39A CONECT C35 4 C39 C36 N2 H35 CONECT C36 3 C35 O9 O8 CONECT O9 1 C36 CONECT O8 2 C36 HO8 CONECT N2 3 C35 C29 C28 CONECT C29 4 N2 C30 H29 H29A CONECT C30 4 N3 C29 H30 H30A CONECT C37 4 N3 C38 H37 H37A CONECT C38 3 C37 O11 O10 CONECT O11 1 C38 CONECT O10 2 C38 HO10 CONECT C31 4 N3 C32 H31 H31A CONECT C32 3 C31 O13 O4 CONECT O13 2 C32 HO13 CONECT O4 1 C32 CONECT C28 4 N2 C27 H28 H28A CONECT C27 4 N1 C28 H27 H27A CONECT C33 4 N1 C34 H33 H33A CONECT C34 3 O6 C33 O7 CONECT O7 2 C34 HO7 CONECT C26 4 N1 C25 H26 H26A CONECT C25 3 C26 O12 O3 CONECT O12 2 C25 HO12 CONECT O3 1 C25 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H35 1 C35 CONECT HO8 1 O8 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO10 1 O10 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO13 1 O13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO12 1 O12 END HET ITL 124 HETNAM ITL (3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl HETNAM 2 ITL )amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid FORMUL ITL C41 H66 N4 O13 RESIDUE ITM 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O7 C3 H2 CONECT O7 2 C2 MG CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT MG 1 O7 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ITM 21 HETNAM ITM ISOCITRIC ACID-MAGNESIUM COMPLEX FORMUL ITM C6 H7 Mg1 O7 RESIDUE ITP 34 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT P3 4 O3 O10 O11 O12 CONECT O10 2 P3 H10 CONECT O11 1 P3 CONECT O12 2 P3 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 xxCONECT HP1 1 OP1 xxCONECT HP2 1 OP2 xxCONECT H10 1 O10 xxCONECT H12 1 O12 END HET ITP 34 HETSYN ITP INOSITOL 1,3-BISPHOSPHATE HETNAM ITP PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOO HETNAM 2 ITP XY-CYCLOHEXYL) ESTER FORMUL ITP C6 H14 O12 P2 RESIDUE ITQ 63 CONECT C1 4 C2 C20 H1 H1A CONECT N1 2 C8 C9 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C17 C18 C21 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C19 C20 C25 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C23 C28 HN4 CONECT O4 2 C21 C25 CONECT C5 3 C4 C6 C20 CONECT O5 1 C8 CONECT C6 3 C5 C7 C19 CONECT O6 2 C22 C27 CONECT C7 3 C6 C8 C10 CONECT C8 3 N1 O5 C7 CONECT C9 3 N1 C10 H9 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N2 C12 C16 CONECT C18 3 N2 C11 C19 CONECT C19 3 N3 C6 C18 CONECT C20 3 C1 N3 C5 CONECT C21 4 N2 O4 C22 C26 CONECT C22 4 O6 C21 C23 H22 CONECT C23 4 N4 C22 C24 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N3 O4 C24 H25 CONECT C26 4 C21 H26 H26A H26B CONECT C27 4 O6 H27 H27A H27B CONECT C28 4 N4 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET ITQ 63 HETSYN ITQ Staurosporine Analogue - AFN941 HETNAM ITQ 1,2,3,4-Tetrahydrogen Staurosporine FORMUL ITQ C28 H28 N4 O3 RESIDUE ITR 25 CONECT N 2 CA HN CONECT CA 3 N CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET ITR 25 HETNAM ITR IMINO-TRYPTOPHAN FORMUL ITR C11 H10 N2 O2 RESIDUE ITS 44 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT P3 4 O3 O10 O11 O12 CONECT O10 1 P3 CONECT O11 2 P3 HOB CONECT O12 2 P3 HOC CONECT P4 4 O4 OP4 OP5 OP6 CONECT OP4 2 P4 HO4 CONECT OP5 2 P4 HO5 CONECT OP6 1 P4 CONECT P5 4 O5 OP7 OP8 OP9 CONECT OP7 2 P5 HO7 CONECT OP8 2 P5 HO8 CONECT OP9 1 P5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP3 xxCONECT HOB 1 O11 xxCONECT HOC 1 O12 xxCONECT HO4 1 OP4 xxCONECT HO5 1 OP5 xxCONECT HO7 1 OP7 xxCONECT HO8 1 OP8 END HET ITS 44 HETNAM ITS INOSITOL 1,3,4,5-TETRAKISPHOSPHATE FORMUL ITS C6 H16 O18 P4 RESIDUE ITT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 HO6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT H2G 1 O2G xxCONECT H3G 1 O3G xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HO6 1 O6 CONECT H2 1 C2 END HET ITT 46 HETSYN ITT INOSINE TRIPHOSPHATE HETNAM ITT INOSINE 5'-TRIPHOSPHATE FORMUL ITT C10 H15 N4 O14 P3 RESIDUE ITU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S H21 H22 CONECT S 2 C2 C3 CONECT C3 3 S N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 2 C3 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET ITU 14 HETNAM ITU ETHYLISOTHIOUREA FORMUL ITU C3 H8 N2 S1 RESIDUE IU 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT I5 1 C5 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 END HET IU 34 HETNAM IU 5-IODOURIDINE-5'-MONOPHOSPHATE FORMUL IU C9 H12 I1 N2 O9 P1 RESIDUE IU5 68 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT O1A 2 C7 HOA1 CONECT O1B 2 C3 HOB1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT O4 1 C24 CONECT O4A 2 C24 HOA4 CONECT C5 4 C10 C4 C6 HC51 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 O1A C6 C8 HC71 CONECT C8 4 C14 C7 C9 HC81 CONECT C9 4 C10 C11 C8 HC91 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HOA4 1 O4A CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 END HET IU5 68 HETNAM IU5 ISO-URSODEOXYCHOLIC ACID FORMUL IU5 C24 H40 O4 RESIDUE IU6 74 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT O1A 2 C7 HOA1 CONECT O1B 2 C3 HOB1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT O4 1 C24 CONECT O4A 2 C24 HOA4 CONECT C5 4 C10 C4 C6 HC51 CONECT C6 4 C5 C26 C7 HC61 CONECT C26 4 C6 C25 H261 H262 CONECT C25 4 C26 H251 H252 H253 CONECT C7 4 O1A C6 C8 HC71 CONECT C8 4 C14 C7 C9 HC81 CONECT C9 4 C10 C11 C8 HC91 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HOA4 1 O4A CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 END HET IU6 74 HETNAM IU6 6-ETHYL-ISO-URSODEOXYCHOLIC ACID FORMUL IU6 C26 H44 O4 RESIDUE IUG 76 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PBT CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CAT CONECT C1' 4 C2' O4' NBQ H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBS CONECT OAA 1 CBF CONECT OAB 1 CBG CONECT OAC 1 NBR CONECT OAD 1 PBS CONECT OAE 1 PBT CONECT OAK 2 NBR HOAK CONECT OAL 2 PBS HOAL CONECT OAM 2 PBT HOAM CONECT CAN 3 CAO CAP HAN CONECT CAO 3 CAN CAQ HAO CONECT CAP 3 CAN CBD HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAR 3 CAS CBF HAR CONECT CAS 3 CAR NBQ HAS CONECT CAT 4 O6 CBD HAT HATA CONECT NAW 3 CBF CBG HNAW CONECT OBC 2 PBS PBT CONECT CBD 3 CAP CAT CBE CONECT CBE 3 CAQ CBD NBR CONECT CBF 3 OAA CAR NAW CONECT CBG 3 OAB NAW NBQ CONECT NBQ 3 C1' CAS CBG CONECT NBR 3 OAC OAK CBE CONECT PBS 4 O5' OAD OAL OBC CONECT PBT 4 O1 OAE OAM OBC CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOAK 1 OAK xxCONECT HOAL 1 OAL xxCONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW END HET IUG 76 HETNAM IUG 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE FORMUL IUG C22 H30 N3 O19 P2 1+ RESIDUE IUM 3 CONECT U 2 O1 O2 CONECT O1 1 U CONECT O2 1 U END HET IUM 3 HETNAM IUM URANYL (VI) ION FORMUL IUM O2 U1 2+ RESIDUE IUR 12 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H6 1 C6 END HET IUR 12 HETNAM IUR 5-IODOURACIL FORMUL IUR C4 H3 I1 N2 O2 RESIDUE IVA 17 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET IVA 17 HETNAM IVA ISOVALERIC ACID FORMUL IVA C5 H10 O2 RESIDUE IVF 45 CONECT C1 3 O1 CH3 N2 CONECT O1 1 C1 CONECT CH3 4 C1 I1 H1 H2 CONECT I1 1 CH3 CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C2 CB2 H5 CONECT C2 3 CA2 O2 N CONECT O2 1 C2 CONECT CB2 4 CA2 CG1 CG2 H6 CONECT CG1 4 CB2 H7 H8 H9 CONECT CG2 4 CB2 H10 H11 H12 CONECT N 3 C2 CA H13 CONECT CA 4 N C CB H14 CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H17 CONECT CD2 3 CG CE2 H18 CONECT CE1 3 CD1 CZ H19 CONECT CE2 3 CD2 CZ H20 CONECT CZ 3 CE1 CE2 H21 CONECT NXT 3 C H22 H23 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H4 1 N2 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CG1 CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H10 1 CG2 CONECT H11 1 CG2 CONECT H12 1 CG2 CONECT H13 1 N CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CD1 CONECT H18 1 CD2 CONECT H19 1 CE1 CONECT H20 1 CE2 CONECT H21 1 CZ CONECT H22 1 NXT CONECT H23 1 NXT END HET IVF 45 HETSYN IVF iodoacetyl-valyl-phenylalanyl-amide HETNAM IVF N-(iodoacetyl)-L-valyl-L-phenylalaninamide FORMUL IVF C16 H22 I1 N3 O3 RESIDUE IVH 45 CONECT S 2 C4 C5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C5 C6 CONECT O1 2 C10 C13 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C5 C8 CONECT O2 2 C14 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C8 C9 C10 CONECT O3 2 C12 HO3 CONECT C4 4 S C3 H4 H4A CONECT N4 2 C7 C9 CONECT O4 2 C11 HO4 CONECT C5 3 S N1 N2 CONECT N5 3 C6 HN5 HN5A CONECT C6 3 N1 N5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 N2 N3 C7 CONECT C9 3 N3 N4 H9 CONECT C10 4 O1 N3 C11 H10 CONECT C11 4 O4 C10 C12 H11 CONECT C12 4 O3 C11 C13 H12 CONECT C13 4 O1 C12 C14 H13 CONECT C14 4 O2 C13 H14 H14A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET IVH 45 HETNAM IVH 2-(butylsulfanyl)adenosine FORMUL IVH C14 H21 N5 O4 S1 RESIDUE IVK 58 CONECT C1 4 C2 C5 C6 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C5 C33 CONECT C5 4 C1 N4 H51C H52C CONECT C6 3 C1 O10 N11 CONECT C7 3 C2 N8 O9 CONECT N8 3 C7 C19 H8 CONECT O9 1 C7 CONECT O10 1 C6 CONECT N11 3 C6 C12 H11 CONECT C12 3 N11 C17 C35 CONECT C14 3 C15 C16 CL1 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C35 H16 CONECT C17 3 C12 C15 H17 CONECT CL1 1 C14 CONECT C19 3 N8 C20 C24 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C23 N25 CONECT C22 3 C21 C24 H22 CONECT C23 3 C20 C21 H23 CONECT C24 3 C19 C22 F32 CONECT N25 3 C21 C26 C30 CONECT C26 3 N25 C29 H26 CONECT C27 3 C28 C29 H27 CONECT C28 3 C27 C30 H28 CONECT C29 3 C26 C27 H29 CONECT C30 3 N25 C28 O31 CONECT O31 1 C30 CONECT F32 1 C24 CONECT C33 4 N4 C34 H331 H332 CONECT C34 4 C33 F35 F36 F30 CONECT F35 1 C34 CONECT F36 1 C34 CONECT F30 1 C34 CONECT C35 3 C12 C16 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 N11 CONECT H8 1 N8 CONECT H17 1 C17 CONECT H35 1 C35 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H28 1 C28 END HET IVK 58 HETNAM IVK (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN HETNAM 2 IVK -1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3 HETNAM 3 IVK ,4-DICARBOXAMIDE FORMUL IVK C25 H21 Cl1 F4 N4 O3 RESIDUE IVM 136 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C5 C6 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C19 C20 CONECT C3 4 C2 C4 C5 H3 CONECT O3 2 C22 C23 CONECT C4 4 C3 H4 H4A H4B CONECT O4 2 C24 C25 CONECT C5 4 O1 C3 C9 H5 CONECT O5 2 C27 C28 CONECT C6 4 O1 C7 C11 O14 CONECT O6 2 C29 HO6 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C25 C30 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C20 C32 CONECT C9 4 C5 C8 C10 H9 CONECT O9 2 C40 C41 CONECT C10 4 C9 H10 H10A H10B CONECT O10 2 C42 HO10 CONECT C11 4 C6 C12 H11 H11A CONECT O11 1 C46 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 C46 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 C47 HO13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C6 C14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 O2 C17 C34 H19 CONECT C20 4 O2 O8 C21 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O3 C21 C24 H22 CONECT C23 4 O3 H23 H23A H23B CONECT C24 4 O4 C22 C32 H24 CONECT C25 4 O4 O7 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O5 C26 C29 H27 CONECT C28 4 O5 H28 H28A H28B CONECT C29 4 O6 C27 C30 H29 CONECT C30 4 O7 C29 C31 H30 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 O8 C24 C33 H32 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C19 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C47 CONECT C40 4 O9 C39 H40 H40A CONECT C41 4 O9 C42 C47 H41 CONECT C42 4 O10 C41 C43 H42 CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 4 C44 C46 C47 H45 CONECT C46 3 O11 O12 C45 CONECT C47 4 O13 C39 C41 C45 CONECT C48 4 C43 H48 H48A H48B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET IVM 136 HETSYN IVM 22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN HETNAM IVM (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS HETNAM 2 IVM )-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetra HETNAM 3 IVM methyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,2 HETNAM 4 IVM 0b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-p HETNAM 5 IVM q][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6- HETNAM 6 IVM dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hex HETNAM 7 IVM opyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside FORMUL IVM C48 H74 O14 RESIDUE IVS 81 CONECT C57 4 O56 C76 H571 H572 CONECT O56 2 C57 C53 CONECT C53 3 O56 O75 C52 CONECT O75 1 C53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C52 O72 C23 H511 CONECT O72 2 C51 HO72 CONECT C23 4 C51 C58 N22 H231 CONECT C58 4 C23 C60 H581 H582 CONECT N22 3 C23 C21 H221 CONECT C21 3 N22 O19 C20 CONECT O19 1 C21 CONECT C20 4 C21 N19 C38 H201 CONECT N19 3 C20 C18 H191 CONECT C18 3 N19 O36 C17 CONECT O36 1 C18 CONECT C17 4 C18 N16 C25 H171 CONECT N16 3 C17 C12 H161 CONECT C12 3 N16 O15 C10 CONECT O15 1 C12 CONECT C10 4 C12 C2 H101 H102 CONECT C2 4 C10 C6 C1 HC21 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C76 4 C57 H761 H762 H763 CONECT C60 4 C58 C67 C63 H601 CONECT C67 4 C60 H671 H672 H673 CONECT C63 4 C60 H631 H632 H633 CONECT C38 4 C20 C40 C44 H381 CONECT C40 4 C38 H401 H402 H403 CONECT C44 4 C38 H441 H442 H443 CONECT C25 4 C17 C27 C31 H251 CONECT C27 4 C25 H271 H272 H273 CONECT C31 4 C25 H311 H312 H313 CONECT C1 4 C2 HC11 HC12 HC13 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT HO72 1 O72 CONECT H231 1 C23 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H221 1 N22 CONECT H201 1 C20 CONECT H191 1 N19 CONECT H171 1 C17 CONECT H161 1 N16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC21 1 C2 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H601 1 C60 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 CONECT H381 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET IVS 81 HETNAM IVS 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL- HETNAM 2 IVS BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACI HETNAM 3 IVS D ETHYL ESTER FORMUL IVS C25 H47 N3 O6 RESIDUE IVV 81 CONECT CA1 4 CB1 C1 HA1 HA1A CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG11 HG1A HG1B CONECT CG21 4 CB1 HG21 HG2A HG2B CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG12 CG22 HB2 CONECT CG12 4 CB2 HG12 HG1C HG1D CONECT CG22 4 CB2 HG22 HG2C HG2D CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT CB3 4 CA3 CG13 CG23 HB3 CONECT CG13 4 CB3 HG13 HG1E HG1F CONECT CG23 4 CB3 HG23 HG2E HG2F CONECT N4 3 C3 CA4 HN4 CONECT O4 1 C5 CONECT P 4 CA4 CP O1P O2P CONECT C5 3 O4 O6 CP CONECT C6 4 O6 C7 H6 H6A CONECT O6 2 C5 C6 CONECT C7 4 C6 H7 H7A H7B CONECT CA4 4 N4 P CB4 HA4 CONECT CB4 4 CA4 CG4 HB4 HB4A CONECT CG4 4 CB4 CD1 CD2 HG4 CONECT CP 4 P C5 HP HPA CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT CD1 4 CG4 HD14 HD1A HD1B CONECT CD2 4 CG4 HD24 HD2A HD2B CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1CG11 CONECT HG1A 1CG11 CONECT HG1B 1CG11 CONECT HG21 1CG21 CONECT HG2A 1CG21 CONECT HG2B 1CG21 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG12 1CG12 CONECT HG1C 1CG12 CONECT HG1D 1CG12 CONECT HG22 1CG22 CONECT HG2C 1CG22 CONECT HG2D 1CG22 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG13 1CG13 CONECT HG1E 1CG13 CONECT HG1F 1CG13 CONECT HG23 1CG23 CONECT HG2E 1CG23 CONECT HG2F 1CG23 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HA4 1 CA4 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HG4 1 CG4 CONECT HP 1 CP CONECT HPA 1 CP xxCONECT HO2P 1 O2P CONECT HD14 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD24 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET IVV 81 HETSYN IVV PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P) HETSYN 2 IVV -O-ET HETNAM IVV N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2 HETNAM 2 IVV -oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinam HETNAM 3 IVV ide FORMUL IVV C24 H46 N3 O7 P1 RESIDUE IW1 27 CONECT OAA 2 CAM HOAA CONECT CLAB 1 CAN CONECT CLAC 1 CAO CONECT BRAD 1 CAP CONECT BRAE 1 CAQ CONECT CAF 3 CAG CAR HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAN HAI CONECT CAJ 3 CAH CAO HAJ CONECT CAK 3 CAP CAR HAK CONECT CAL 3 CAQ CAR HAL CONECT CAM 3 OAA CAP CAQ CONECT CAN 3CLAB CAI CAS CONECT CAO 3CLAC CAJ CAS CONECT CAP 3BRAD CAK CAM CONECT CAQ 3BRAE CAL CAM CONECT CAR 3 CAF CAK CAL CONECT CAS 3 CAG CAN CAO CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW1 27 HETNAM IW1 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol FORMUL IW1 C14 H8 Br2 Cl2 O1 RESIDUE IW2 29 CONECT OAA 2 CAO HOAA CONECT CLAB 1 CAM CONECT CLAC 1 CAN CONECT BRAD 1 CAP CONECT BRAE 1 CAQ CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 3 CAP CAR HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAL CAR HAK HAKA CONECT CAL 4 CAK CAS HAL HALA CONECT CAM 3CLAB CAG CAS CONECT CAN 3CLAC CAH CAS CONECT CAO 3 OAA CAP CAQ CONECT CAP 3BRAD CAI CAO CONECT CAQ 3BRAE CAJ CAO CONECT CAR 3 CAI CAJ CAK CONECT CAS 3 CAL CAM CAN CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET IW2 29 HETNAM IW2 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol FORMUL IW2 C14 H10 Br2 Cl2 O1 RESIDUE IW3 29 CONECT NAA 3 CAM HNAA HNAB CONECT OAB 2 CAN HOAB CONECT BRAC 1 CAO CONECT BRAD 1 CAP CONECT CAE 3 CAF CAQ HAE CONECT CAF 3 CAE CAR HAF CONECT CAG 3 CAI CAM HAG CONECT CAH 3 CAJ CAM HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 3 CAO CAR HAK CONECT CAL 3 CAP CAR HAL CONECT CAM 3 NAA CAG CAH CONECT CAN 3 OAB CAO CAP CONECT CAO 3BRAC CAK CAN CONECT CAP 3BRAD CAL CAN CONECT CAQ 3 CAE CAI CAJ CONECT CAR 3 CAF CAK CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW3 29 HETNAM IW3 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol FORMUL IW3 C14 H11 Br2 N1 O1 RESIDUE IW4 30 CONECT NAA 3 CAM HNAA HNAB CONECT NAB 3 CAP HNAC HNAD CONECT BRAC 1 CAN CONECT BRAD 1 CAO CONECT CAE 3 CAF CAQ HAE CONECT CAF 3 CAE CAR HAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAM HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAM CAQ HAJ CONECT CAK 3 CAN CAR HAK CONECT CAL 3 CAO CAR HAL CONECT CAM 3 NAA CAH CAJ CONECT CAN 3BRAC CAK CAP CONECT CAO 3BRAD CAL CAP CONECT CAP 3 NAB CAN CAO CONECT CAQ 3 CAE CAI CAJ CONECT CAR 3 CAF CAK CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW4 30 HETNAM IW4 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline FORMUL IW4 C14 H12 Br2 N2 RESIDUE IW5 30 CONECT NAA 3 CAM HNAA HNAB CONECT NAB 3 CAP HNAC HNAD CONECT BRAC 1 CAN CONECT BRAD 1 CAO CONECT CAE 3 CAF CAQ HAE CONECT CAF 3 CAE CAR HAF CONECT CAG 3 CAI CAM HAG CONECT CAH 3 CAJ CAM HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 3 CAN CAR HAK CONECT CAL 3 CAO CAR HAL CONECT CAM 3 NAA CAG CAH CONECT CAN 3BRAC CAK CAP CONECT CAO 3BRAD CAL CAP CONECT CAP 3 NAB CAN CAO CONECT CAQ 3 CAE CAI CAJ CONECT CAR 3 CAF CAK CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW5 30 HETNAM IW5 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline FORMUL IW5 C14 H12 Br2 N2 RESIDUE IW6 36 CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 OAN HAB HABA HABB CONECT NAC 3 CAP HNAC HNAA CONECT BRAD 1 CAQ CONECT BRAE 1 CAR CONECT CAF 3 CAG CAO HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAT HAI CONECT CAJ 3 CAH CAU HAJ CONECT CAK 3 CAO CAQ HAK CONECT CAL 3 CAO CAR HAL CONECT OAM 2 CAA CAT CONECT OAN 2 CAB CAU CONECT CAO 3 CAF CAK CAL CONECT CAP 3 NAC CAQ CAR CONECT CAQ 3BRAD CAK CAP CONECT CAR 3BRAE CAL CAP CONECT CAS 3 CAG CAT CAU CONECT CAT 3 CAI OAM CAS CONECT CAU 3 CAJ OAN CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW6 36 HETNAM IW6 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]anili HETNAM 2 IW6 ne FORMUL IW6 C16 H15 Br2 N1 O2 RESIDUE IWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET IWD 23 HETSYN IWD IODO-WILLARDIINE HETNAM IWD 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1- HETNAM 2 IWD YL)-PROPIONIC ACID FORMUL IWD C7 H8 I1 N3 O4 RESIDUE IWH 35 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C9 C10 C14 CONECT O1 1 C14 CONECT C2 3 C1 C3 C7 CONECT N2 3 C15 HN2 HN2A CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 N1 C5 H9 H9A CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 O1 C13 CONECT C15 3 N2 O2 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET IWH 35 HETNAM IWH 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carb HETNAM 2 IWH oxamide FORMUL IWH C15 H16 N2 O2 RESIDUE IWR 50 CONECT CAF 3 NAG CAA CAE CONECT NAG 2 CAF CAH CONECT CAH 3 NAG CAI H1 CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI CAA H3 CONECT CAA 3 CAF CAJ CAB CONECT CAB 3 CAA CAC H4 CONECT CAC 3 CAB CAD H5 CONECT CAD 3 CAC CAE H6 CONECT CAE 3 CAF CAD NAK CONECT NAK 3 CAE CAL H7 CONECT CAL 3 NAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAS CAR CONECT CAS 3 CAN CAO H8 CONECT CAO 3 CAS CAP H9 CONECT CAR 3 CAN CAQ H10 CONECT CAQ 3 CAR CAP H11 CONECT CAP 3 CAO CAQ NAT CONECT NAT 3 CAP CAW CAX CONECT CAW 3 NAT OBE CAV CONECT OBE 1 CAW CONECT CAV 4 CAW CBB CAU H12 CONECT CBB 4 CAV CBC CBA H13 CONECT CBC 4 CBB CAY H14 H15 CONECT CBA 3 CBB CAZ H17 CONECT CAZ 3 CBA CAY H18 CONECT CAY 4 CBC CAZ CAU H20 CONECT CAU 4 CAV CAY CAX H21 CONECT CAX 3 NAT CAU OBD CONECT OBD 1 CAX CONECT H1 1 CAH CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAD CONECT H7 1 NAK CONECT H8 1 CAS CONECT H9 1 CAO CONECT H10 1 CAR CONECT H11 1 CAQ CONECT H12 1 CAV CONECT H13 1 CBB CONECT H14 1 CBC CONECT H15 1 CBC CONECT H17 1 CBA CONECT H18 1 CAZ CONECT H20 1 CAY CONECT H21 1 CAU END HET IWR 50 HETSYN IWR 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]d HETSYN 2 IWR ec-8-en-4-yl]-N-(quinolin-8-yl)benzamide HETNAM IWR 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H HETNAM 2 IWR -4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide FORMUL IWR C25 H19 N3 O3 RESIDUE IX1 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 C9 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O13 CONECT O11 1 C38 CONECT O13 2 C38 C39 CONECT C39 4 O13 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT C9 4 C15 O4 H91 H92 CONECT O4 2 C9 HO4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET IX1 50 HETNAM IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL} HETNAM 2 IX1 PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID FORMUL IX1 C22 H19 N1 O8 RESIDUE IX6 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 O29 CONECT C8 4 C17 N7 C9 H8 CONECT C15 4 C14 C10 H15 H15A CONECT C16 3 C17 C18 H16 CONECT C17 3 C8 C16 C21 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 O23 CONECT C21 3 C17 F41 C20 CONECT C24 4 C14 H24 H24A H24B CONECT C27 3 C26 H27 H27A CONECT O29 2 C6 HO29 CONECT C32 3 C34 N7 O33 CONECT C34 3 C32 C35 N38 CONECT C35 3 C34 C40 O36 CONECT C37 3 C39 N38 O36 CONECT C39 4 C37 H39 H39A H39B CONECT C40 4 C35 H40 H40A H40B CONECT F41 1 C21 CONECT C20 3 C19 C21 H20 CONECT O23 2 C19 C22 CONECT C22 4 O23 C26 H22 H22A CONECT C26 3 C27 C22 C28 CONECT C28 4 C26 H28 H28A H28B CONECT N7 3 C4 C8 C32 CONECT N38 2 C34 C37 CONECT O36 2 C35 C37 CONECT O33 1 C32 CONECT C9 3 C8 S12 C10 CONECT S12 4 C9 O30 O31 C13 CONECT O30 1 S12 CONECT O31 1 S12 CONECT C13 4 S12 C14 H13 H13A CONECT C14 4 C15 C24 C13 C25 CONECT C25 4 C14 H25 H25A H25B CONECT C10 3 C15 C9 N11 CONECT N11 3 C5 C10 HN11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO29 1 O29 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN11 1 N11 END HET IX6 73 HETNAM IX6 (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2 HETNAM 2 IX6 -fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dime HETNAM 3 IX6 thyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzo HETNAM 4 IX6 diazepin-6-ol 1,1-dioxide FORMUL IX6 C30 H32 F1 N3 O6 S1 RESIDUE IXD 24 CONECT S 4 O2 O1S O2S O3S CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 S C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT O1 2 C1 HO1 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O61 O62 CONECT O1S 2 S HO1S CONECT O2S 1 S CONECT O3S 1 S CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO1S 1 O1S CONECT HO61 1 O61 END HET IXD 24 HETNAM IXD 4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic a HETNAM 2 IXD cid FORMUL IXD C6 H8 O9 S1 RESIDUE IXE 34 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 C8 C5 CONECT C8 3 C4 N6 N5 CONECT N6 3 C8 H2 H3 CONECT N5 2 C8 C7 CONECT C7 3 N5 N4 N3 CONECT N4 3 C7 H4 H5 CONECT N3 2 C7 C5 CONECT C5 3 C4 N3 N2 CONECT N2 2 C5 C6 CONECT C6 3 N2 C2 H6 CONECT C2 3 C3 C6 N1 CONECT N1 3 C2 C1 C9 CONECT C1 4 N1 H7 H8 H9 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C11 F2 C13 CONECT F2 1 C12 CONECT C13 3 C12 F3 C14 CONECT F3 1 C13 CONECT C14 3 C9 C13 H11 CONECT H1 1 C3 CONECT H2 1 N6 CONECT H3 1 N6 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C10 CONECT H11 1 C14 END HET IXE 34 HETNAM IXE N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]py HETNAM 2 IXE rimidine-2,4,6-triamine FORMUL IXE C14 H11 F3 N6 RESIDUE IXF 43 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 4 CAA CAB CAQ H4 CONECT CAB 4 CAV H5 H6 H7 CONECT CAQ 3 CAV CAG CAF CONECT CAG 3 CAQ CAI H8 CONECT CAI 3 CAG CAR H9 CONECT CAF 3 CAQ CAH H10 CONECT CAH 3 CAF CAR H11 CONECT CAR 3 CAI CAH NAW CONECT NAW 3 CAR CAC CAS CONECT CAC 4 NAW H12 H13 H14 CONECT CAS 3 NAW CAK CAJ CONECT CAK 3 CAS C5 H15 CONECT C5 3 CAK C6 C4 CONECT C6 3 C5 NAE N1 CONECT NAE 3 C6 H16 H17 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAD N3 CONECT NAD 3 C2 H18 H19 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAL CONECT NAL 2 C4 CAJ CONECT CAJ 3 CAS NAL H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAV CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAG CONECT H9 1 CAI CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAK CONECT H16 1 NAE CONECT H17 1 NAE CONECT H18 1 NAD CONECT H19 1 NAD CONECT H20 1 CAJ END HET IXF 43 HETNAM IXF N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]py HETNAM 2 IXF rimidine-2,4,6-triamine FORMUL IXF C17 H20 N6 RESIDUE IXG 34 CONECT CAQ 3 CAG CAF H1 CONECT CAG 3 CAQ CAI H2 CONECT CAI 3 CAG CAR H3 CONECT CAF 3 CAQ CAH H4 CONECT CAH 3 CAF CAR H5 CONECT CAR 3 CAI CAH NAW CONECT NAW 3 CAR CAC CAS CONECT CAC 4 NAW H6 H7 H8 CONECT CAS 3 NAW CAK CAJ CONECT CAK 3 CAS C5 H9 CONECT C5 3 CAK C6 C4 CONECT C6 3 C5 NAE N1 CONECT NAE 3 C6 H10 H11 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAD N3 CONECT NAD 3 C2 H12 H13 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAL CONECT NAL 2 C4 CAJ CONECT CAJ 3 CAS NAL H14 CONECT H1 1 CAQ CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAK CONECT H10 1 NAE CONECT H11 1 NAE CONECT H12 1 NAD CONECT H13 1 NAD CONECT H14 1 CAJ END HET IXG 34 HETNAM IXG N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-tr HETNAM 2 IXG iamine FORMUL IXG C14 H14 N6 RESIDUE IXH 69 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N6 H2 CONECT C3 4 C2 N1 H3 H3A CONECT C4 4 C5 N1 H4 H4A CONECT C5 4 C4 C6 N6 H5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 N4 N5 CONECT C14 3 C15 N2 H14 CONECT C15 3 C14 C16 C28 CONECT C16 3 C15 C17 O1 CONECT C17 3 C16 C18 C29 CONECT C18 3 C17 N3 H18 CONECT C19 3 C20 C27 N3 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C22 C25 C27 CONECT C27 3 C19 C26 H27 CONECT C28 3 C15 N3 N4 CONECT C29 3 C17 N7 O2 CONECT N1 3 C3 C4 C7 CONECT N2 2 C13 C14 CONECT N3 3 C18 C19 C28 CONECT N4 2 C13 C28 CONECT N5 3 C10 C13 HN5 CONECT N6 3 C2 C5 HN6 CONECT N7 3 C29 HN7 HN7A CONECT O1 1 C16 CONECT O2 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN7A 1 N7 END HET IXH 69 HETNAM IXH 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimeth HETNAM 2 IXH ylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[ HETNAM 3 IXH 2,3-d]pyrimidine-6-carboxamide FORMUL IXH C29 H31 N7 O2 RESIDUE IXM 32 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 N24 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 HN4 CONECT C5 3 C3 C7 HC5 CONECT C7 3 C5 C9 HC7 CONECT C9 3 C7 C11 HC9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT N24 2 C2 O39 CONECT O39 2 N24 H39 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H39 1 O39 END HET IXM 32 HETSYN IXM INDIRUBIN-3'-MONOXIME HETNAM IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME FORMUL IXM C16 H11 N3 O2 RESIDUE IXN 92 CONECT S 4 O1P O2P O5' NHS CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N33 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT O9 1 C21 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 S CONECT C1S 3 C21 C2S C6S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 3 O9 C1S NHS CONECT O2P 1 S CONECT C2S 3 C1S O2S C3S CONECT O2S 2 C2S HO2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N33 3 C2 N34 C37 CONECT N34 2 N33 N35 CONECT N35 2 N34 C36 CONECT C36 3 N35 C37 C38 CONECT C37 3 N33 C36 H37 CONECT C38 4 C36 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C3S 3 C2S C4S H3S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C29 H46 H46A CONECT C4S 3 C3S C5S H4S CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 S C5' CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT NHS 3 S C21 HNHS CONECT C29 4 C46 C30 H371 H381 CONECT C30 4 C29 C31 H391 H401 CONECT C31 4 C30 H411 H421 H431 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2S 1 O2S CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3S 1 C3S CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H4S 1 C4S CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5S 1 C5S CONECT H6S 1 C6S CONECT HNHS 1 NHS CONECT H371 1 C29 CONECT H381 1 C29 CONECT H391 1 C30 CONECT H401 1 C30 CONECT H411 1 C31 CONECT H421 1 C31 CONECT H431 1 C31 END HET IXN 92 HETSYN IXN 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybe HETSYN 2 IXN nzoyl)sulfamoyl]adenosine HETNAM IXN 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyph HETNAM 2 IXN enyl)carbonyl]sulfamoyl}adenosine FORMUL IXN C31 H43 N9 O8 S1 RESIDUE IXO 31 CONECT C01 4 N02 H101 H201 H301 CONECT N02 4 C01 C03 C04 C05 CONECT C03 4 N02 H103 H203 H303 CONECT C04 4 N02 H104 H204 H304 CONECT C05 4 N02 C06 H105 H205 CONECT C06 2 C05 C07 CONECT C07 2 C06 C08 CONECT C08 4 C07 O09 H108 H208 CONECT O09 2 C08 C10 CONECT C10 3 O09 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 C14 H113 H213 CONECT C14 4 C10 C13 H114 H214 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H301 1 C01 CONECT H103 1 C03 CONECT H203 1 C03 CONECT H303 1 C03 CONECT H104 1 C04 CONECT H204 1 C04 CONECT H304 1 C04 CONECT H105 1 C05 CONECT H205 1 C05 CONECT H108 1 C08 CONECT H208 1 C08 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 END HET IXO 31 HETSYN IXO Iperoxo HETNAM IXO 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2 HETNAM 2 IXO -yn-1-aminium FORMUL IXO C10 H17 N2 O2 1+ RESIDUE IXS 90 CONECT O2 1 S1 CONECT S1 4 O2 O1 C22 N24 CONECT O1 1 S1 CONECT C22 4 S1 H221 H222 H223 CONECT N24 3 S1 C29 C19 CONECT C29 4 N24 H291 H292 H293 CONECT C19 3 N24 C20 C18 CONECT C20 3 C19 C15 H20 CONECT C15 3 C20 C14 C16 CONECT C14 3 C15 O5 N13 CONECT O5 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 4 N13 C50 C5 H12 CONECT C50 4 C12 H501 H502 H503 CONECT C5 3 C12 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 F1 CONECT F1 1 C2 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C34 CONECT C16 3 C15 C17 H16 CONECT C34 3 C17 O4 N35 CONECT O4 1 C34 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C56 C37 H36 CONECT C56 4 C36 C58 H561 H562 CONECT C58 3 C56 C65 C61 CONECT C65 3 C58 C64 H65 CONECT C64 3 C65 C63 H64 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C58 C62 H61 CONECT C37 4 C36 N38 H371 H372 CONECT N38 3 C37 C39 HN38 CONECT C39 4 N38 C8 C1 H39 CONECT C8 4 C39 H81 H82 H83 CONECT C1 3 C39 O3 N9 CONECT O3 1 C1 CONECT N9 3 C1 C10 HN9 CONECT C10 4 N9 C51 H101 H102 CONECT C51 4 C10 C52 C53 H51 CONECT C52 4 C51 H521 H522 H523 CONECT C53 4 C51 H531 H532 H533 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H20 1 C20 CONECT HN13 1 N13 CONECT H12 1 C12 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H16 1 C16 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H51 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET IXS 90 HETNAM IXS N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2- HETNAM 2 IXS oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl] HETNAM 3 IXS -5-[methyl(methylsulfonyl)amino]isophthalamide FORMUL IXS C34 H44 F1 N5 O5 S1 RESIDUE IXW 19 CONECT O2 1 C3 CONECT C3 3 O2 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H1 H2 CONECT C1 4 C2 H3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 O3 C6 H8 CONECT O3 2 C5 C6 CONECT C6 4 C5 O3 H9 H10 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 END HET IXW 19 HETNAM IXW ethyl (2S)-oxiran-2-ylacetate FORMUL IXW C6 H10 O3 RESIDUE IXX 45 CONECT C11 3 C10 N1 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C12 H7 CONECT C2 3 C3 C1 H2 CONECT C6 4 C5 C12 H61 H62 CONECT C5 4 C6 C13 H51 H52 CONECT N1 3 C11 C14 C15 CONECT C3 3 C2 C4 H3 CONECT N2 3 C17 C18 C19 CONECT C4 3 C3 C13 H4 CONECT C1 3 C2 C14 H1 CONECT C12 3 C11 C7 C6 CONECT C13 3 C5 C4 C14 CONECT C14 3 N1 C1 C13 CONECT C15 4 N1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N2 C16 H171 H172 CONECT C18 4 N2 H181 H182 H183 CONECT C19 4 N2 H191 H192 H193 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H52 1 C5 CONECT H62 1 C6 END HET IXX 45 HETSYN IXX 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f HETSYN 2 IXX ]azepine HETNAM IXX 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMI HETNAM 2 IXX NE FORMUL IXX C19 H24 N2 RESIDUE IYG 36 CONECT CAN 4 CN HAN1 HAN2 HAN3 CONECT CN 3 CAN ON N CONECT ON 1 CN CONECT N 3 CN CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H1O CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT HT1 CONECT CAT 4 NT CT HAT1 HAT2 CONECT CT 3 CAT OT1 OT2 CONECT OT1 1 CT CONECT OT2 2 CT HXT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT H1O 1 OH CONECT HT1 1 NT CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HXT 1 OT2 END HET IYG 36 HETNAM IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE FORMUL IYG C13 H14 I2 N2 O5 RESIDUE IYP 26 CONECT OP4 2 P H1 CONECT P 4 OP4 OP5 OP6 OP1 CONECT OP5 2 P H2 CONECT OP6 1 P CONECT OP1 2 P C1 CONECT C1 4 OP1 C2 H3 H4 CONECT C2 4 C1 O2 C3 H5 CONECT O2 2 C2 H6 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 C6 H9 CONECT C6 3 N2 N1 H10 CONECT N1 2 C6 C5 CONECT C5 3 C4 N1 H12 CONECT H1 1 OP4 CONECT H2 1 OP5 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 N2 CONECT H10 1 C6 CONECT H12 1 C5 END HET IYP 26 HETNAM IYP (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydr HETNAM 2 IYP ogen phosphate FORMUL IYP C6 H11 N2 O6 P1 RESIDUE IYR 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CC HB2 HB3 CONECT CC 3 CB CD CH CONECT CD 3 CC CE HD CONECT CE 3 CD IE CF CONECT IE 1 CE CONECT CF 3 CE OF CG CONECT OF 2 CF HF CONECT CG 3 CF CH HG CONECT CH 3 CC CG HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HF 1 OF CONECT HG 1 CG CONECT HH 1 CH CONECT HXT 1 OXT END HET IYR 24 HETNAM IYR 3-IODO-TYROSINE FORMUL IYR C9 H10 I1 N1 O3 RESIDUE IYT 43 CONECT CAN 4 CN HAN1 HAN2 HAN3 CONECT CN 3 CAN ON N CONECT ON 1 CN CONECT N 3 CN CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT HNT CONECT CAT 4 NT CBT CT HAT CONECT CBT 4 CAT OGT CGT HBT CONECT OGT 2 CBT HGT CONECT CGT 4 CBT HGT1 HGT2 HGT3 CONECT CT 3 CAT OX1 OX2 CONECT OX1 2 CT HX1 CONECT OX2 1 CT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HNT 1 NT CONECT HAT 1 CAT CONECT HBT 1 CBT CONECT HGT 1 OGT CONECT HGT1 1 CGT CONECT HGT2 1 CGT CONECT HGT3 1 CGT CONECT HX1 1 OX1 END HET IYT 43 HETSYN IYT THREONINE DERIVATIVE HETNAM IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE FORMUL IYT C15 H18 I2 N2 O6 RESIDUE IYX 40 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 S9 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 S9 C20 CONECT S9 2 C2 C8 CONECT C10 3 C5 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 O16 CONECT C15 3 C13 C14 O18 CONECT O16 2 C14 C17 CONECT C17 4 O16 H17 H17A H17B CONECT O18 2 C15 C19 CONECT C19 4 O18 H19 H19A H19B CONECT C20 4 C8 N21 N22 H20 CONECT N21 3 C20 HN21 HN2A CONECT N22 3 C20 HN2C HN2D CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT HN2C 1 N22 CONECT HN2D 1 N22 CONECT H20 1 C20 END HET IYX 40 HETNAM IYX 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methane HETNAM 2 IYX diamine FORMUL IYX C17 H18 N2 O2 S1 RESIDUE IYZ 41 CONECT CAJ 4 CAK CAV HAJ1 HAJ2 CONECT CAK 4 CAJ CAV HAK1 HAK2 CONECT CAV 4 CAJ CAK CAL HAV CONECT CAL 4 CAV NAO HAL1 HAL2 CONECT NAO 3 CAL CAS HAO CONECT CAS 3 NAO CAF NAN CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAF CAU HAG CONECT NAN 2 CAS NAW CONECT NAW 3 NAN CAU CAT CONECT CAU 3 CAG NAW NAM CONECT NAM 2 CAU CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 NAW CAH CAR CONECT CAR 3 CAT CAI CAE CONECT CAI 3 CAR CAQ HAI CONECT CAE 3 CAR CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAQ HAD CONECT CAQ 3 CAI CAD CAP CONECT CAP 3 CAQ CAA OAB CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT OAB 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAV 1 CAV CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET IYZ 41 HETSYN IYZ IMIDAZOPYRIDAZIN 1 HETNAM IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZ HETNAM 2 IYZ IN-3-YL}PHENYL)ETHANONE FORMUL IYZ C18 H18 N4 O1 RESIDUE IZ1 64 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C23 3 C4 N11 C27 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 N11 N13 C22 CONECT N13 3 C4 C25 HB CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C23 C20 C5 CONECT C5 3 C27 C6 H5 CONECT C6 3 C17 C5 H6 CONECT C22 4 C21 C25 N45 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C18 4 C24 F3 F1 F2 CONECT C24 3 C18 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT F3 1 C18 CONECT F1 1 C18 CONECT F2 1 C18 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HA 1 C4 CONECT HB 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H45 1 N45 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 END HET IZ1 64 HETNAM IZ1 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ1 ]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluo HETNAM 3 IZ1 romethyl)benzenesulfonamide FORMUL IZ1 C27 H23 F3 N4 O5 S2 RESIDUE IZ2 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT C23 3 C4 N11 C5 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HB CONECT C5 4 C23 C20 H5C1 H5C2 CONECT C17 3 C18 C6 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C5 C19 C27 CONECT C27 3 C20 C6 H27 CONECT C6 3 C17 C27 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 C29 CONECT C29 4 C10 F4 F6 F5 CONECT F4 1 C29 CONECT F6 1 C29 CONECT F5 1 C29 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT HA 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HB 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 END HET IZ2 67 HETNAM IZ2 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-di HETNAM 2 IZ2 oxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluo HETNAM 3 IZ2 romethyl)benzenesulfonamide FORMUL IZ2 C28 H25 F3 N4 O5 S2 RESIDUE IZ3 62 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 3 C4 N11 C18 CONECT C4 2 C23 N13 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT F1 1 C24 CONECT C24 3 F1 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C20 C5 C18 CONECT C5 3 C27 C6 F2 CONECT C6 3 C17 C5 H6 CONECT C18 4 C23 C27 H181 H182 CONECT F2 1 C5 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H20 1 C20 END HET IZ3 62 HETNAM IZ3 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol- HETNAM 2 IZ3 2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phen HETNAM 3 IZ3 yl]ethyl]benzenesulfonamide FORMUL IZ3 C27 H22 F2 N4 O5 S2 RESIDUE IZ4 69 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 4 C4 N11 C18 H23 CONECT C4 4 C23 N13 H4C1 H4C2 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HA CONECT F1 1 C24 CONECT C24 3 F1 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C27 4 C18 C19 H271 H272 CONECT C18 4 C23 C27 H181 H182 CONECT C17 3 C19 C6 H17 CONECT C19 3 C27 C17 C20 CONECT C20 3 C19 C28 H20 CONECT C28 3 C20 C5 H28 CONECT C5 3 C28 C6 H5 CONECT C6 3 C17 C5 H6 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H23 1 C23 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 N13 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H17 1 C17 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H5 1 C5 END HET IZ4 69 HETNAM IZ4 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ4 ]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imida HETNAM 3 IZ4 zol-2-yl]ethyl}-3-fluorobenzenesulfonamide FORMUL IZ4 C28 H29 F1 N4 O5 S2 RESIDUE IZ5 70 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 3 C4 N11 C5 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HB CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 F1 CONECT C5 4 C23 C30 H5C1 H5C2 CONECT C17 3 C18 C6 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C20 C6 C29 CONECT C6 3 C17 C27 H6 CONECT F1 1 C10 CONECT C30 4 C5 C29 H301 H302 CONECT C29 4 C27 C30 H291 H292 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT HA 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HB 1 N13 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 END HET IZ5 70 HETNAM IZ5 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ5 ]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}- HETNAM 3 IZ5 3-fluorobenzenesulfonamide FORMUL IZ5 C29 H29 F1 N4 O5 S2 RESIDUE IZA 39 CONECT O0 1 C11 CONECT C11 3 O0 N2 C10 CONECT N2 3 C11 C12 HN2 CONECT C12 3 N2 C13 H12 CONECT C13 3 C12 C9 H13 CONECT C9 3 C13 C1 C10 CONECT C1 3 C9 C0 N0 CONECT C10 3 C11 C9 C8 CONECT C8 3 C10 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 F1 C5 CONECT F1 1 C6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 C0 CONECT C0 3 C1 C3 N1 CONECT N1 2 C0 C2 CONECT C2 3 N1 N0 C14 CONECT N0 3 C1 C2 HN0 CONECT C14 4 C2 C17 C16 C15 CONECT C17 4 C14 H171 H172 H173 CONECT C16 4 C14 H161 H162 H163 CONECT C15 4 C14 H151 H152 H153 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN0 1 N0 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET IZA 39 HETSYN IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IM HETSYN 2 IZA IDAZ[4,5-F]ISOQUINOLIN-7-ONE HETNAM IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5 HETNAM 2 IZA -F]ISOQUINOLINE-7-ONE FORMUL IZA C18 H16 F1 N3 O1 RESIDUE IZB 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT C18 4 O3 C27 H181 H182 CONECT O3 2 C18 C24 CONECT C24 3 O3 C26 C7 CONECT C26 3 C24 N5 C10 CONECT N5 3 C26 C27 C20 CONECT C27 4 C18 N5 H271 H272 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C20 4 N5 H201 H202 H203 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET IZB 67 HETNAM IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO HETNAM 2 IZB -3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DI HETNAM 3 IZB HYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE FORMUL IZB C27 H27 N5 O6 S2 RESIDUE IZC 15 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT N1 2 C2 C5 CONECT N3 2 C2 C4 CONECT C2 4 N1 N3 H21 H22 CONECT C4 3 N3 C5 C6 CONECT C5 3 N1 C4 H5 CONECT C6 4 C4 C7 H61 H62 CONECT C7 3 O1 O2 C6 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET IZC 15 HETSYN IZC IMIDAZOLE-4-ACETIC ACID HETNAM IZC 2H-IMIDAZOL-4-YLACETIC ACID FORMUL IZC C5 H6 N2 O2 RESIDUE IZD 60 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 4 C67 H711 H712 H713 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 END HET IZD 60 HETNAM IZD ISOTHIAZOLIDINONE ANALOG FORMUL IZD C23 H26 N4 O6 S1 RESIDUE IZE 52 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 C7 H45 CONECT C17 3 C19 C6 C28 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HA CONECT C28 4 C17 F1 F3 F2 CONECT F1 1 C28 CONECT F3 1 C28 CONECT F2 1 C28 CONECT C7 3 N45 C8 O1 CONECT C8 4 C7 F4 F6 F5 CONECT O1 1 C7 CONECT F4 1 C8 CONECT F6 1 C8 CONECT F5 1 C8 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 N13 END HET IZE 52 HETNAM IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL HETNAM 2 IZE ]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ET HETNAM 3 IZE HYL}-2,2,2-TRIFLUOROACETAMIDE FORMUL IZE C21 H16 F6 N4 O4 S1 RESIDUE IZF 81 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL1 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 4 N11 C18 H231 H232 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 O3 CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C27 4 C18 C4 H271 H272 CONECT C18 4 C23 C27 H181 H182 CONECT O3 1 C25 CONECT CL1 1 C16 CONECT C4 4 C27 C5 H4C1 H4C2 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT C32 3 C33 C37 O5 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O5 2 C5 C32 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H11 1 N11 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 END HET IZF 81 HETNAM IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHI HETNAM 2 IZF AZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO) HETNAM 3 IZF PENTYL]OXY}-6-HYDROXYBENZOATE FORMUL IZF C31 H34 Cl1 N3 O10 S2 RESIDUE IZG 43 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C28 CONECT C3 3 N2 N4 C15 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 C13 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 O10 C11 H8 CONECT O10 2 C8 HO10 CONECT C11 4 C8 O12 H11 H11A CONECT O12 2 C11 HO12 CONECT C13 3 N6 O14 C15 CONECT O14 1 C13 CONECT C15 3 C3 C13 C16 CONECT C16 3 C15 N17 C26 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 I22 C23 CONECT I22 1 C21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C18 C23 F25 CONECT F25 1 C24 CONECT C26 3 C16 F27 C28 CONECT F27 1 C26 CONECT C28 3 N2 C26 O29 CONECT O29 1 C28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO12 1 O12 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 END HET IZG 43 HETNAM IZG 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-io HETNAM 2 IZG dophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H, HETNAM 3 IZG 8H)-dione FORMUL IZG C17 H15 F2 I1 N4 O4 RESIDUE IZN 41 CONECT N1 3 C1 C4 C10 CONECT C1 4 N1 C2 H11C H12C CONECT C2 4 C1 C12 H21C H22C CONECT C3 3 C7 C8 H3 CONECT C4 4 N1 C5 C8 C11 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 O3 H6 CONECT C7 4 C3 C6 H71C H72C CONECT C8 3 C3 C4 C9 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 C4 C12 C15 CONECT C12 3 C2 C11 C13 CONECT C13 4 C12 O2 H13 H131 CONECT C14 3 C15 O1 O2 CONECT C15 4 C11 C14 H15 H151 CONECT O1 1 C14 CONECT O2 2 C13 C14 CONECT O3 2 C6 C16 CONECT C16 4 O3 H161 H162 H163 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H15 1 C15 CONECT H151 1 C15 CONECT H13 1 C13 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET IZN 41 HETSYN IZN (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H- HETSYN 2 IZN benzo[i]pyrano[3,4-g]indolizin-12-one HETNAM IZN (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-p HETNAM 2 IZN yrano[4',3':3,4]pyrido[2,1-i]indol-3-one FORMUL IZN C16 H21 N1 O3 RESIDUE IZO 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 2 CG CE CONECT CE 2 CD HE CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE 1 CE END HET IZO 18 HETNAM IZO (2S)-2-AMINOHEX-5-YNOIC ACID FORMUL IZO C6 H9 N1 O2 RESIDUE IZP 33 CONECT C1 3 O1 O2 C6 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C11 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 H5 H5A H5B CONECT C6 4 C1 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET IZP 33 HETSYN IZP (R)-Ibuprofen HETNAM IZP (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid FORMUL IZP C13 H18 O2 RESIDUE IZX 51 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 S9 CONECT C3 3 C1 C5 O13 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 S9 C10 CONECT S9 2 C2 C8 CONECT C10 4 C8 N11 N12 H10 CONECT N11 3 C10 HN1C HN1D CONECT N12 3 C10 HN12 HN1A CONECT O13 2 C3 C14 CONECT C14 4 O13 C15 C21 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 H20 CONECT C21 3 C14 O22 N24 CONECT O22 2 C21 N23 CONECT N23 2 O22 C25 CONECT N24 2 C21 C25 CONECT C25 3 N23 N24 C26 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C31 H30 CONECT C31 3 C29 C30 H31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1C 1 N11 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H10 1 C10 CONECT HN1D 1 N11 END HET IZX 51 HETNAM IZX 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy] HETNAM 2 IZX -1-benzothiophen-2-yl}methanediamine FORMUL IZX C24 H20 N4 O2 S1 RESIDUE IZZ 44 CONECT OAR 2 CAT HOAR CONECT CAT 4 OAR CAM HAT HATA CONECT CAM 4 CAT CAO NAJ HAM CONECT CAO 4 CAM CAW CAV HAO CONECT CAW 4 CAO HAW HAWA HAWB CONECT CAV 4 CAO HAV HAVA HAVB CONECT NAJ 3 CAM CAG HNAJ CONECT CAG 3 NAJ CAK NAC CONECT CAK 3 CAG CAI HAK CONECT CAI 3 CAK CAD HAI CONECT NAC 2 CAG NAA CONECT NAA 3 NAC CAD CAB CONECT CAD 3 CAI NAA NAE CONECT NAE 2 CAD CAF CONECT CAF 3 NAE CAB HAF CONECT CAB 3 NAA CAF CAH CONECT CAH 3 CAB CAL CAQ CONECT CAL 3 CAH CAN HAL CONECT CAQ 3 CAH CAS HAQ CONECT CAS 3 CAQ CAU HAS CONECT CAU 3 CAS CAN HAU CONECT CAN 3 CAL CAU NAP CONECT NAP 3 CAN HNAP HNAA CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HNAP 1 NAP CONECT HNAA 1 NAP END HET IZZ 44 HETNAM IZZ (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl] HETNAM 2 IZZ amino}-3-methylbutan-1-ol FORMUL IZZ C17 H21 N5 O1 RESIDUE J01 23 CONECT O2 1 C5 CONECT C5 3 O2 C4 N1 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 N1 O1 H3 CONECT N1 3 C5 C3 C2 CONECT O1 2 C3 C1 CONECT C1 3 O1 C2 C6 CONECT C2 4 N1 C1 C8 H2 CONECT C8 3 C2 O5 O4 CONECT O5 1 C8 CONECT O4 2 C8 H4 CONECT C6 3 C1 C7 H6 CONECT C7 4 C6 O3 H7C1 H7C2 CONECT O3 2 C7 HA CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O3 END HET J01 23 HETSYN J01 CLAVULANIC ACID HETNAM J01 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABIC HETNAM 2 J01 YCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID FORMUL J01 C8 H9 N1 O5 RESIDUE J07 51 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 N03 H021 H022 CONECT N03 3 C02 C04 HN03 CONECT C04 3 N03 O05 N06 CONECT O05 1 C04 CONECT N06 3 C04 C07 C11 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 N12 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 N06 C10 H111 H112 CONECT N12 3 C09 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 CL1 CONECT C17 3 C16 N18 H17 CONECT N18 2 C13 C17 CONECT CL1 1 C16 CONECT C20 3 C15 C21 C28 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 N27 CONECT N27 3 C26 C28 HN27 CONECT C28 3 C20 N27 H28 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT HN03 1 N03 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN27 1 N27 CONECT H28 1 C28 END HET J07 51 HETNAM J07 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-e HETNAM 2 J07 thylpiperidine-1-carboxamide FORMUL J07 C20 H23 Cl1 N6 O1 RESIDUE J0J 63 CONECT N03 3 C02 HN03 HN0A CONECT C02 4 N03 C01 C04 H02 CONECT C01 4 C02 H01 H01A H01B CONECT C04 3 C02 O05 N06 CONECT O05 1 C04 CONECT N06 3 C04 C07 HN06 CONECT C07 4 N06 C30 C08 H07 CONECT C30 3 C07 O31 O32 CONECT O31 1 C30 CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT O32 2 C30 HO32 CONECT C22 3 C13 O23 N24 CONECT C13 4 C22 C14 N12 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C19 N18 H17 CONECT C19 3 C17 O20 O21 CONECT O23 1 C22 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT N12 3 C10 C13 HN12 CONECT N18 3 C17 HN18 HN1A CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 3 C25 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H02 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN06 1 N06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT HO32 1 O32 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO21 1 O21 CONECT HN12 1 N12 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO29 1 O29 END HET J0J 63 HETNAM J0J D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carbox HETNAM 2 J0J yethyl]amino}-1-oxohexan-2-yl]-D-glutamine FORMUL J0J C18 H31 N5 O9 RESIDUE J0Z 21 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 3 CAA OAB OAI CONECT OAB 1 CAJ CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAK HAH HAHA CONECT CAK 3 CAH CAF CAG CONECT CAF 3 CAK CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAK CAE HAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG END HET J0Z 21 HETNAM J0Z benzyl acetate FORMUL J0Z C9 H10 O2 RESIDUE J11 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT N11 2 C21 C61 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET J11 57 HETSYN J11 N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth HETSYN 2 J11 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2- HETSYN 3 J11 diamine tetrahydrochloride HETNAM J11 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 J11 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 J11 mine FORMUL J11 C21 H30 F1 N5 RESIDUE J12 86 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N40 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 O17 N18 CONECT O17 1 C13 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT N40 3 C9 C41 H40 CONECT C41 3 N40 O44 C42 CONECT O44 1 C41 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT S 2 C43 C46 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 S C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 S C45 H46 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H40 1 N40 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET J12 86 HETNAM J12 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-T HETNAM 2 J12 HIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXY HETNAM 3 J12 METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE FORMUL J12 C29 H43 N5 O8 S1 RESIDUE J14 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT N11 2 C21 C61 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET J14 57 HETSYN J14 N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth HETSYN 2 J14 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2- HETSYN 3 J14 diamine tetrahydrochloride HETNAM J14 N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 J14 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 J14 mine FORMUL J14 C21 H30 F1 N5 RESIDUE J15 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET J15 74 HETNAM J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 J15 O-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE FORMUL J15 C23 H37 N5 O9 RESIDUE J19 37 CONECT C21 3 C16 C20 H1 CONECT O14 1 C11 CONECT C11 3 O14 N10 C12 CONECT N10 3 C11 C9 H2 CONECT C12 3 C11 S13 C15 CONECT S13 2 C12 C9 CONECT C9 3 N10 S13 N8 CONECT N8 2 C9 C4 CONECT C4 3 N8 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H4 CONECT C5 3 C4 CL7 C6 CONECT CL7 1 C5 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C15 3 C12 C16 H7 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 C19 H9 CONECT C19 3 C20 O22 C18 CONECT O22 2 C19 H10 CONECT C18 3 C19 C17 O23 CONECT C17 3 C16 C18 H11 CONECT O23 2 C18 C24 CONECT C24 4 O23 H12 H13 H14 CONECT H1 1 C21 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C6 CONECT H6 1 C1 CONECT H7 1 C15 CONECT H9 1 C20 CONECT H10 1 O22 CONECT H11 1 C17 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H2 1 N10 END HET J19 37 HETNAM J19 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methox HETNAM 2 J19 ybenzylidene)-1,3-thiazolidin-4-one FORMUL J19 C17 H13 Cl1 N2 O3 S1 RESIDUE J1A 73 CONECT C1 4 O1 C2 C10 H1 CONECT N1 3 C4 C5 C9 CONECT O1 2 C1 C4 CONECT S1 2 C10 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C5 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C7 HN3 HN3A CONECT O3 2 C3 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C7 C8 CONECT O4 1 C20 CONECT C5 3 N1 N2 H5 CONECT N5 2 C8 C9 CONECT C6 3 N2 C7 C9 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 N4 C6 CONECT C8 3 N4 N5 H8 CONECT N8 2 C19 C25 CONECT C9 3 N1 N5 C6 CONECT N9 3 C19 HN9 HN9A CONECT C10 4 C1 S1 H10 H10A CONECT N10 3 C19 C20 HN10 CONECT C11 4 S1 C12 C15 H11 CONECT N11 2 C21 C26 CONECT C12 4 C11 C13 H12 H12A CONECT N12 2 C22 C25 CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 C27 H16 H16A CONECT C18 4 C21 N28 H18 H18A CONECT C19 3 N8 N9 N10 CONECT C20 3 O4 N10 C26 CONECT C21 3 N11 C18 C22 CONECT C22 3 N12 C21 H22 CONECT C25 3 N8 N12 C26 CONECT C26 3 N11 C20 C25 CONECT C27 4 C16 N28 H27 H27A CONECT N28 3 C18 C27 HN28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET J1A 73 HETNAM J1A 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)me HETNAM 2 J1A thyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine FORMUL J1A C24 H32 N12 O4 S1 RESIDUE J1B 81 CONECT C1 4 O1 C2 C10 H1 CONECT N1 3 C4 C5 C9 CONECT O1 2 C1 C4 CONECT S1 2 C10 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C5 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C7 HN3 HN3A CONECT O3 2 C3 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C7 C8 CONECT C5 3 N1 N2 H5 CONECT N5 2 C8 C9 CONECT O5 1 C20 CONECT C6 3 N2 C7 C9 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 N4 C6 CONECT C8 3 N4 N5 H8 CONECT N8 2 C19 C25 CONECT C9 3 N1 N5 C6 CONECT N9 3 C19 HN9 HN9A CONECT C10 4 C1 S1 H10 H10A CONECT N10 3 C19 C20 HN10 CONECT C11 4 S1 C12 C15 H11 CONECT N11 2 C21 C26 CONECT C12 4 C11 C13 H12 H12A CONECT N12 3 C22 C25 HN12 CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 C27 H16 H16A CONECT C18 4 C21 N28 H18 H18A CONECT C19 3 N8 N9 N10 CONECT C20 3 O5 N10 C26 CONECT C21 3 N11 C18 C22 CONECT C22 4 N12 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 3 N8 N12 C26 CONECT C26 3 N11 C20 C25 CONECT C27 4 C16 N28 H27 H27A CONECT N28 3 C18 C27 HN28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET J1B 81 HETNAM J1B 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrah HETNAM 2 J1B ydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5' HETNAM 3 J1B -thioadenosine FORMUL J1B C26 H38 N12 O4 S1 RESIDUE J1C 80 CONECT C1 4 O1 C2 C10 H1 CONECT N1 3 C4 C5 C9 CONECT O1 2 C1 C4 CONECT S1 2 C10 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C5 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C7 HN3 HN3A CONECT O3 2 C3 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C7 C8 CONECT O4 1 C18 CONECT C5 3 N1 N2 H5 CONECT N5 2 C8 C9 CONECT O5 1 C20 CONECT C6 3 N2 C7 C9 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 N4 C6 CONECT C8 3 N4 N5 H8 CONECT N8 2 C19 C25 CONECT C9 3 N1 N5 C6 CONECT N9 3 C19 HN9 HN9A CONECT C10 4 C1 S1 H10 H10A CONECT N10 3 C19 C20 HN10 CONECT C11 4 S1 C12 C15 H11 CONECT N11 2 C21 C26 CONECT C12 4 C11 C13 H12 H12A CONECT N12 3 C22 C25 HN12 CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 C27 H16 H16A CONECT C18 3 O4 C21 N28 CONECT C19 3 N8 N9 N10 CONECT C20 3 O5 N10 C26 CONECT C21 3 N11 C18 C22 CONECT C22 4 N12 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 3 N8 N12 C26 CONECT C26 3 N11 C20 C25 CONECT C27 4 C16 N28 H27 H27A CONECT N28 3 C18 C27 HN28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET J1C 80 HETNAM J1C 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrah HETNAM 2 J1C ydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]- HETNAM 3 J1C 5'-thioadenosine FORMUL J1C C26 H36 N12 O5 S1 RESIDUE J1D 74 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 C4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 O1 C3 N1 H6 CONECT N1 3 C4 C5 C9 CONECT C5 3 N1 N2 H7 CONECT N2 2 C5 C6 CONECT C6 3 N2 C7 C9 CONECT C7 3 C6 N3 N4 CONECT N3 3 C7 H8 H9 CONECT N4 2 C7 C8 CONECT C8 3 N4 N5 H10 CONECT N5 2 C8 C9 CONECT C9 3 N1 C6 N5 CONECT C10 4 C1 S1 H11 H12 CONECT S1 4 C10 C11 O7 O8 CONECT C11 4 S1 C12 H13 H14 CONECT N6 3 C12 C13 H15 CONECT C12 4 C11 N6 H16 H17 CONECT C13 3 N6 C14 O6 CONECT C14 4 C13 N7 H18 H19 CONECT N7 3 C14 C15 H20 CONECT C15 3 N7 O4 C18 CONECT O4 1 C15 CONECT N8 2 C16 C22 CONECT C16 3 N8 N9 N10 CONECT N9 3 C16 H21 H22 CONECT N10 3 C16 C17 H23 CONECT C17 3 N10 O5 C23 CONECT O5 1 C17 CONECT N11 2 C18 C23 CONECT C18 3 C15 N11 C19 CONECT C19 4 C18 C20 C21 N12 CONECT C20 4 C19 H24 H25 H26 CONECT C21 4 C19 H27 H28 H29 CONECT N12 3 C19 C22 H31 CONECT C22 3 N8 N12 C23 CONECT C23 3 C17 N11 C22 CONECT O6 1 C13 CONECT O7 1 S1 CONECT O8 1 S1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 N6 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 N7 CONECT H21 1 N9 CONECT H22 1 N9 CONECT H23 1 N10 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H31 1 N12 END HET J1D 74 HETNAM J1D 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahy HETNAM 2 J1D dropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}- HETNAM 3 J1D 5'-deoxyadenosine FORMUL J1D C23 H30 N12 O8 S1 RESIDUE J1Z 12 CONECT CAA 3 CAC SAE HAA CONECT CAB 3 CAD SAF HAB CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAB CAH HAD CONECT SAE 2 CAA CAH CONECT SAF 2 CAB CAG CONECT CAG 3 CAC SAF CAH CONECT CAH 3 CAD SAE CAG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD END HET J1Z 12 HETNAM J1Z thieno[3,2-b]thiophene FORMUL J1Z C6 H4 S2 RESIDUE J25 50 CONECT C1 3 C2 C5 C9 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 S4 N10 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C6 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C24 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C1 C8 H9 H9A CONECT N10 3 C3 C11 HN10 CONECT C11 3 N10 C12 O18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 S17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S17 H16 CONECT S17 2 C13 C16 CONECT O18 1 C11 CONECT C19 3 C2 O20 O23 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT O23 1 C19 CONECT C24 3 N7 O25 O28 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 C24 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET J25 50 HETNAM J25 diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothien HETNAM 2 J25 o[2,3-c]pyridine-3,6(5H)-dicarboxylate FORMUL J25 C19 H22 N2 O5 S2 RESIDUE J28 40 CONECT S 4 OT OC1 OC2 CJ1 CONECT NA 2 NB CH CONECT NB 2 NA CG CONECT CG 3 NB CD1 CD2 CONECT CH 3 NA CI1 CI2 CONECT OH 2 CZ HOH CONECT CK 3 CN CJ1 CJ2 CONECT NL 3 CD1 HNL HNLA CONECT CM 4 CE2 HM HMA HMB CONECT CN 4 CK HN HNA HNB CONECT CP 4 CI2 HP HPA HPB CONECT OT 2 S HOT CONECT CZ 3 OH CE1 CE2 CONECT OC1 1 S CONECT OC2 1 S CONECT CD1 3 CG NL CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CM CZ CD2 CONECT CI1 3 CH CJ1 HI1 CONECT CI2 3 CH CP CJ2 CONECT CJ1 3 S CK CI1 CONECT CJ2 3 CK CI2 HJ2 CONECT HOH 1 OH CONECT HOT 1 OT CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HI1 1 CI1 CONECT HJ2 1 CJ2 CONECT HNL 1 NL CONECT HNLA 1 NL CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT HN 1 CN CONECT HNA 1 CN CONECT HNB 1 CN CONECT HP 1 CP CONECT HPA 1 CP CONECT HPB 1 CP END HET J28 40 HETNAM J28 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4- HETNAM 2 J28 dimethylbenzenesulfonic acid FORMUL J28 C15 H17 N3 O4 S1 RESIDUE J2I 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C11 H2 CONECT C3 3 C8 C9 H3 CONECT C4 3 C8 C10 H4 CONECT C5 3 C12 C13 H5 CONECT C6 3 C1 N28 H6 CONECT C7 3 C9 C10 C23 CONECT C8 3 C3 C4 O33 CONECT C9 3 C3 C7 F34 CONECT C10 3 C4 C7 F35 CONECT C11 3 C2 C14 N28 CONECT C12 3 C5 C21 N27 CONECT C13 3 C5 N24 N31 CONECT C14 3 C11 N25 N31 CONECT C15 3 N25 N26 N29 CONECT C16 3 C23 N30 O32 CONECT C17 4 C19 N29 H17 H17A CONECT C18 4 C20 N29 H18 H18A CONECT C19 4 C17 N30 H19 H19A CONECT C20 4 C18 N30 H20 H20A CONECT C21 4 C12 H21 H21A H21B CONECT C22 4 O33 H22 H22A H22B CONECT C23 4 C7 C16 H23 H23A CONECT N24 3 C13 N27 HN24 CONECT N25 2 C14 C15 CONECT N26 2 C15 N28 CONECT N27 2 C12 N24 CONECT N28 3 C6 C11 N26 CONECT N29 3 C15 C17 C18 CONECT N30 3 C16 C19 C20 CONECT N31 3 C13 C14 HN31 CONECT O32 1 C16 CONECT O33 2 C8 C22 CONECT F34 1 C9 CONECT F35 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN31 1 N31 CONECT HN24 1 N24 END HET J2I 59 HETNAM J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H- HETNAM 2 J2I pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}pi HETNAM 3 J2I perazin-1-yl)ethanone FORMUL J2I C23 H24 F2 N8 O2 RESIDUE J2T 31 CONECT NAA 2 CAB NAJ CONECT CAB 3 NAA CAC NAL CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAN HAD CONECT CAE 3 CAF CAP HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH CAR CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAS HAI HAIA CONECT NAJ 2 NAA NAK CONECT NAK 2 NAJ NAL CONECT NAL 3 CAB NAK NAM CONECT NAM 2 NAL CAN CONECT CAN 3 CAD NAM NAO CONECT NAO 3 CAN CAP HNAO CONECT CAP 3 CAE NAO CAQ CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 4 CAI CAR HAS HASA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAO 1 NAO CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS END HET J2T 31 HETNAM J2T N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin- HETNAM 2 J2T 6-amine FORMUL J2T C13 H12 N6 RESIDUE J2Z 43 CONECT O1 1 C7 CONECT C7 3 O1 C8 C5 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 4 C8 C10 H19 H29 CONECT C10 4 C9 C5 C12 H10 CONECT C5 4 C7 C10 C6 C4 CONECT C6 4 C5 H16 H26 H36 CONECT C12 4 C10 C2 C14 H12 CONECT C2 4 C12 C3 C21 H2 CONECT C3 4 C2 C4 H13 H23 CONECT C4 4 C5 C3 H14 H24 CONECT C14 4 C12 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 3 C15 C21 C17 CONECT C21 3 C2 C16 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 HO3 CONECT C19 3 C18 C20 H19A CONECT C20 3 C21 C19 H20 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H10 1 C10 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H36 1 C6 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H19A 1 C19 CONECT H20 1 C20 END HET J2Z 43 HETNAM J2Z (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-tr HETNAM 2 J2Z ien-17-one FORMUL J2Z C18 H22 O3 RESIDUE J30 47 CONECT SD 2 CE HSD CONECT CE 4 SD CZ HE HEA CONECT CH 4 CZ C12 HH HHA CONECT CZ 4 CE CH HZ HZA CONECT C12 3 CH O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT C17 4 N17 C40 H17 H17A CONECT N17 3 C16 C17 C18 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 N14 C18 H19 H19A CONECT C40 3 C17 C41 C45 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 C49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C46 3 C41 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C42 C48 H49 CONECT HSD 1 SD CONECT HE 1 CE CONECT HEA 1 CE CONECT HH 1 CH CONECT HHA 1 CH CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET J30 47 HETNAM J30 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane HETNAM 2 J30 -1-thiol FORMUL J30 C19 H24 N2 O1 S1 RESIDUE J35 54 CONECT O2 2 C19 H1 CONECT C19 3 O2 O3 C20 CONECT O3 1 C19 CONECT C20 4 C19 C21 C17 H2 CONECT C21 4 C20 C18 H3 H4 CONECT C18 4 C21 C22 H5 H6 CONECT C22 4 C18 H7 H8 H9 CONECT C17 4 C20 C15 H10 H11 CONECT C15 3 C17 C14 C12 CONECT C14 3 C15 C13 H12 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 O4 C10 CONECT O4 2 C11 C8 CONECT C8 4 O4 H14 H15 H16 CONECT C12 3 C15 C10 H17 CONECT C10 3 C11 C12 C9 CONECT C9 4 C10 N1 H18 H19 CONECT N1 3 C9 C4 H20 CONECT C4 3 N1 O1 C1 CONECT O1 1 C4 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 C5 H21 CONECT C5 3 C3 C6 H22 CONECT C2 3 C1 C7 H23 CONECT C7 3 C2 C6 H24 CONECT C6 3 C5 C7 C16 CONECT C16 4 C6 F1 F3 F2 CONECT F1 1 C16 CONECT F3 1 C16 CONECT F2 1 C16 CONECT H1 1 O2 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C14 CONECT H13 1 C13 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C12 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 N1 CONECT H21 1 C3 CONECT H22 1 C5 CONECT H23 1 C2 CONECT H24 1 C7 END HET J35 54 HETNAM J35 (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino HETNAM 2 J35 }methyl)benzyl]pentanoic acid FORMUL J35 C22 H24 F3 N1 O4 RESIDUE J38 26 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 S03 C15 H02 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C13 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 O11 H10 CONECT O11 2 N10 H11 CONECT C12 3 C07 C13 H12 CONECT C13 3 C04 C12 N14 CONECT N14 3 C13 C15 HN14 CONECT C15 3 C02 N14 O16 CONECT O16 1 C15 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H12 1 C12 CONECT HN14 1 N14 CONECT H10 1 N10 CONECT H11 1 O11 END HET J38 26 HETNAM J38 (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxa HETNAM 2 J38 mic acid FORMUL J38 C10 H10 N2 O3 S1 RESIDUE J3Z 42 CONECT C2 4 C12 C3 C21 H2 CONECT C4 4 C5 C3 H14 H24 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H16 H26 H36 CONECT O1 1 C7 CONECT O3 2 C18 HO3 CONECT C7 3 C5 O1 C8 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 C10 H19 H29 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C3 4 C2 C4 H13 H23 CONECT C14 4 C12 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 3 C15 C21 C17 CONECT C21 3 C2 C16 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 O3 C17 C19 CONECT C19 3 C18 C20 H19A CONECT C20 3 C21 C19 H20 CONECT H2 1 C2 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H36 1 C6 CONECT HO3 1 O3 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H17 1 C17 CONECT H19A 1 C19 CONECT H20 1 C20 END HET J3Z 42 HETSYN J3Z Estrone HETNAM J3Z (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one FORMUL J3Z C18 H22 O2 RESIDUE J43 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C18 CONECT C6 3 N1 C5 CL20 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT C18 3 C5 O19 H18 CONECT O19 1 C18 CONECT CL20 1 C6 CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 H22A H22B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET J43 33 HETSYN J43 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amin HETSYN 2 J43 o]benzenesulfonamide HETNAM J43 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl] HETNAM 2 J43 amino}benzenesulfonamide FORMUL J43 C12 H11 Cl1 N4 O3 S2 RESIDUE J45 29 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 CL21 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT CL21 1 C6 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 END HET J45 29 HETNAM J45 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfona HETNAM 2 J45 mide FORMUL J45 C10 H8 Cl1 N5 O4 S1 RESIDUE J4Z 40 CONECT C1 3 C2 C10 H1 CONECT N1 3 C2 C11 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 N3 C11 C15 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C16 CONECT C4 3 C3 C5 C9 CONECT N4 2 C15 C16 CONECT C5 3 C4 C6 H5 CONECT N5 2 C13 C15 CONECT C6 3 C5 C7 C22 CONECT C7 3 C6 C8 C25 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 N1 N2 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N2 N4 N5 CONECT C16 3 N3 N4 H16 CONECT C22 3 C6 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C7 C24 H25 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET J4Z 40 HETNAM J4Z N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidi HETNAM 2 J4Z n-7-amine FORMUL J4Z C20 H15 N5 RESIDUE J53 81 CONECT O4 1 C31 CONECT C31 3 O4 O3 C29 CONECT O3 2 C31 H1 CONECT C29 4 C31 C30 C26 H2 CONECT C30 4 C29 C32 H3 H4 CONECT C32 4 C30 H5 H6 H7 CONECT C26 4 C29 C25 H8 H9 CONECT C25 3 C26 C24 C22 CONECT C24 3 C25 C23 H10 CONECT C23 3 C24 C21 H11 CONECT C21 3 C23 O1 C20 CONECT O1 2 C21 C34 CONECT C34 4 O1 C33 H12 H13 CONECT C33 4 C34 C28 H14 H15 CONECT C28 4 C33 C27 H16 H17 CONECT C27 4 C28 H18 H19 H20 CONECT C22 3 C25 C20 H21 CONECT C20 3 C21 C22 C19 CONECT C19 4 C20 N H22 H23 CONECT N 3 C19 C3 H24 CONECT C3 3 N O2 C1 CONECT O2 1 C3 CONECT C1 3 C3 C4 C2 CONECT C4 3 C1 C8 H25 CONECT C8 3 C4 C6 H26 CONECT C6 3 C8 C5 C7 CONECT C5 3 C6 C2 H27 CONECT C2 3 C1 C5 H28 CONECT C7 4 C6 C41 C9 C11 CONECT C41 4 C7 C37 H29 H30 CONECT C37 4 C41 C40 C39 H31 CONECT C40 4 C37 C12 H32 H33 CONECT C39 4 C37 C38 H34 H35 CONECT C38 4 C39 C9 C42 H36 CONECT C9 4 C7 C38 H37 H38 CONECT C42 4 C38 C12 H39 H40 CONECT C12 4 C40 C42 C11 H41 CONECT C11 4 C7 C12 H42 H43 CONECT H1 1 O3 CONECT H2 1 C29 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C22 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 N CONECT H25 1 C4 CONECT H26 1 C8 CONECT H27 1 C5 CONECT H28 1 C2 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C37 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C39 CONECT H35 1 C39 CONECT H36 1 C38 CONECT H37 1 C9 CONECT H38 1 C9 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C12 CONECT H42 1 C11 CONECT H43 1 C11 END HET J53 81 HETNAM J53 (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3, HETNAM 2 J53 7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid FORMUL J53 C33 H43 N1 O4 RESIDUE J54 31 CONECT O02 1 C06 CONECT C06 3 O02 C05 OXT CONECT C05 4 C06 O18 C04 H05 CONECT O18 2 C05 H18 CONECT C04 4 C05 N02 H041 H042 CONECT N02 3 C04 C03 H02 CONECT C03 3 N02 O01 N01 CONECT O01 1 C03 CONECT N01 3 C03 C02 H01 CONECT C02 4 N01 C01 H021 H022 CONECT C01 3 C02 CE1 CE2 CONECT CE1 3 C01 CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD1 CD2 HG CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 C01 CD2 HE2 CONECT OXT 2 C06 HOT CONECT H05 1 C05 CONECT HOT 1 OXT CONECT H18 1 O18 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H02 1 N02 CONECT H01 1 N01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT HD2 1 CD2 END HET J54 31 HETNAM J54 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOI HETNAM 2 J54 C ACID FORMUL J54 C11 H14 N2 O4 RESIDUE J5Z 31 CONECT C1 3 C2 C10 H1 CONECT N1 3 C2 C11 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 N3 C11 C15 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C16 CONECT C4 3 C3 C9 H4 CONECT N4 2 C15 C16 CONECT N5 2 C13 C15 CONECT C8 4 C9 F22 F23 F24 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 N1 N2 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N2 N4 N5 CONECT C16 3 N3 N4 H16 CONECT F22 1 C8 CONECT F23 1 C8 CONECT F24 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 END HET J5Z 31 HETNAM J5Z 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1 HETNAM 2 J5Z ,5-a]pyrimidin-7-amine FORMUL J5Z C13 H10 F3 N5 RESIDUE J60 56 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAZ 4 CBA NAX HAZ1 HAZ2 CONECT NAX 3 CAZ CAY CAW CONECT CAY 4 NAX CBB HAY1 HAY2 CONECT CBB 4 CAY HBB1 HBB2 HBB3 CONECT CAW 4 NAX CAV HAW1 HAW2 CONECT CAV 4 CAW NAU HAV1 HAV2 CONECT NAU 3 CAV CAS HAU CONECT CAS 3 NAU OAT CAN CONECT OAT 1 CAS CONECT CAN 3 CAS CAM CAO CONECT CAM 3 CAN CAQ CAL CONECT CAQ 4 CAM HAQ1 HAQ2 HAQ3 CONECT CAO 3 CAN CAR NAP CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT NAP 3 CAO CAL HAP CONECT CAL 3 CAM NAP CAK CONECT CAK 3 CAL CAG HAK CONECT CAG 3 CAK CAE CAI CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAA HAD CONECT CAA 3 CAD CL CAB CONECT CL 1 CAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAE CAC NAH CONECT NAH 3 CAF CAI HAH CONECT CAI 3 CAG NAH OAJ CONECT OAJ 1 CAI CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 NAU CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 NAH END HET J60 56 HETNAM J60 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M HETNAM 2 J60 ETHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROL HETNAM 3 J60 E-3-CARBOXAMIDE FORMUL J60 C22 H27 Cl1 N4 O2 RESIDUE J67 51 CONECT O1 2 N2 HO1 CONECT N2 2 O1 C3 CONECT C3 3 N2 C4 C32 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C19 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 C8 C13 O17 CONECT C19 3 N6 C20 C32 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C3 C19 C23 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET J67 51 HETNAM J67 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E HETNAM 2 J67 )-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime FORMUL J67 C25 H19 F1 N2 O4 RESIDUE J6Z 17 CONECT C1 4 S1 C2 C3 H1 CONECT S1 4 C1 O2 O3 O31 CONECT C2 4 C1 C4 H2 H2A CONECT O2 1 S1 CONECT C3 4 C1 H3 H3A H3B CONECT O3 1 S1 CONECT C4 4 C2 H4 H4A H4B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT O31 1 S1 END HET J6Z 17 HETNAM J6Z (2R)-butane-2-sulfonate FORMUL J6Z C4 H9 O3 S1 1- RESIDUE J71 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 O21 CONECT N7 3 C4 C23 HN7 CONECT C8 3 C9 C13 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT O21 2 C6 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 4 N7 C8 H23 H23A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET J71 36 HETSYN J71 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}ben HETSYN 2 J71 zenesulfonamide HETNAM J71 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benze HETNAM 2 J71 nesulfonamide FORMUL J71 C12 H13 N5 O5 S1 RESIDUE J72 37 CONECT O1 2 N2 HO1 CONECT N2 2 O1 C3 CONECT C3 3 N2 C4 C25 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C19 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 C8 C13 O17 CONECT C19 3 N6 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 F23 C24 CONECT F23 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C3 C19 C24 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 END HET J72 37 HETNAM J72 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)meth HETNAM 2 J72 yl]-1H-indole-2,3-dione 3-oxime FORMUL J72 C17 H12 F2 N2 O4 RESIDUE J73 50 CONECT O42 2 C41 H42 CONECT C41 4 O42 C39 H411 H412 CONECT C39 3 C41 N38 C40 CONECT N38 2 C39 N37 CONECT N37 2 N38 N36 CONECT C40 3 C39 N36 H40 CONECT N36 3 N37 C40 C35 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 C35 C16 H341 H342 CONECT C16 3 C34 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C18 C14 O1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT O1 2 C13 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H42 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET J73 50 HETNAM J73 METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSID HETNAM 2 J73 E FORMUL J73 C17 H23 N3 O7 RESIDUE J74 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 CL21 CONECT N7 3 C4 C22 HN7 CONECT C8 3 C9 C13 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT CL21 1 C6 CONECT C22 4 N7 C23 H22 H22A CONECT C23 4 C8 C22 H23 H23A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET J74 35 HETNAM J74 4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benze HETNAM 2 J74 nesulfonamide FORMUL J74 C12 H12 Cl1 N5 O4 S1 RESIDUE J75 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 N21 CONECT N7 3 C4 C29 HN7 CONECT C8 3 C9 C13 C29 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT N21 3 C6 C22 HN21 CONECT C22 4 N21 C23 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 N7 C8 H29 H29A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET J75 47 HETSYN J75 4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl HETSYN 2 J75 }benzenesulfonamide HETNAM J75 4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl HETNAM 2 J75 )benzenesulfonamide FORMUL J75 C18 H18 N6 O4 S1 RESIDUE J77 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET J77 54 HETSYN J77 R77975 HETNAM J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETAT HETNAM 2 J77 E FORMUL J77 C21 H27 N3 O3 RESIDUE J78 57 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET J78 57 HETSYN J78 R78206 HETNAM J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETA HETNAM 2 J78 TE FORMUL J78 C22 H29 N3 O3 RESIDUE J7V 74 CONECT PBR 4 OAI OAF OAJ OBA CONECT OAI 1 PBR CONECT OAF 2 PBR HAF CONECT OAJ 2 PBR HAJ CONECT PBS 4 OAK OAG OBA OAY CONECT OAK 1 PBS CONECT OAG 2 PBS HAG CONECT OBA 2 PBR PBS CONECT OAY 2 PBS CAT CONECT CAT 4 OAY CBM HAT HATA CONECT CBM 4 CAT OAZ CBN HBM CONECT OAZ 2 CBM CBO CONECT CBN 4 CBM CBL NAX HBN CONECT CBL 4 CBN OAH CBO HBL CONECT OAH 2 CBL HOAH CONECT CBO 4 OAZ CBL N9 HBO CONECT N9 3 CBO C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAB 4 CAS HAB HABA HABB CONECT OAD 1 CBC CONECT OAE 1 CBG CONECT CAM 3 CAN CBE HAM CONECT CAN 3 CAM CBH HAN CONECT CAP 3 CBE CBI HAP CONECT CAQ 3 CBF CBH HAQ CONECT CAR 4 CAA NBP HAR HARA CONECT CAS 4 CAB NBP HAS HASA CONECT NAX 3 CBN CBC HNAX CONECT OBB 2 CBG CBI CONECT CBC 3 OAD NAX CBF CONECT CBE 3 CAM CAP NBP CONECT CBF 3 CAQ CBC CBG CONECT CBG 3 OAE OBB CBF CONECT CBH 3 CAN CAQ CBI CONECT CBI 3 CAP OBB CBH CONECT NBP 3 CAR CAS CBE xxCONECT HAF 1 OAF xxCONECT HAJ 1 OAJ xxCONECT HAG 1 OAG CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBL 1 CBL CONECT HOAH 1 OAH CONECT HBO 1 CBO CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAX 1 NAX END HET J7V 74 HETNAM J7V 3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-AD HETNAM 2 J7V P FORMUL J7V C24 H29 N7 O12 P2 RESIDUE J7Z 148 CONECT C1A 3 O1A O1G C2A CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O2G CONECT O1B 1 C1B CONECT C1D 4 C2D O3G O6D H1D CONECT C1E 4 C2E O5D O6E H1E CONECT C1G 4 O1G C2G H1G H1GA CONECT O1G 2 C1A C1G CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C1B C3B H2B H2BA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3A 4 C2A C4A H3A H3AA CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C3G 4 C2G O3G H3G H3GA CONECT O3G 2 C1D C3G CONECT C4A 4 C3A C5A H4A H4AA CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HO4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5A 3 C4A C6A H5A CONECT C5B 4 C4B C6B H5B H5BA CONECT C5D 4 C4D C6D O6D H5D CONECT O5D 2 C1E C6D CONECT C5E 4 C4E C6E O6E H5E CONECT O5E 2 C6E HO5E CONECT C6A 3 C5A C7A H6A CONECT C6B 3 C5B C7B H6B CONECT C6D 4 C5D O5D H6D H6DA CONECT O6D 2 C1D C5D CONECT C6E 4 C5E O5E H6E H6EA CONECT O6E 2 C1E C5E CONECT C7A 4 C6A C8A H7A H7AA CONECT C7B 3 C6B C8B H7B CONECT C8A 3 C7A C9A H8A CONECT C8B 4 C7B C9B H8B H8BA CONECT C9A 3 C8A CAA H9A CONECT C9B 3 C8B CAB H9B CONECT CAA 4 C9A CBA HAA HAAA CONECT CAB 3 C9B CBB HAB CONECT CBA 3 CAA CCA HBA CONECT CBB 4 CAB CCB HBB HBBA CONECT CCA 3 CBA CDA HCA CONECT CCB 3 CBB CDB HCB CONECT CDA 4 CCA CEA HDA HDAA CONECT CDB 3 CCB CEB HDB CONECT CEA 3 CDA CFA HEA CONECT CEB 4 CDB CFB HEB HEBA CONECT CFA 3 CEA CGA HFA CONECT CFB 3 CEB CGB HFB CONECT CGA 4 CFA CHA HGA HGAA CONECT CGB 3 CFB CHB HGB CONECT CHA 3 CGA CIA HHA CONECT CHB 4 CGB CIB HHB HHBA CONECT CIA 3 CHA CJA HIA CONECT CIB 4 CHB HIB HIBA HIBB CONECT CJA 4 CIA CKA HJA HJAA CONECT CKA 4 CJA HKA HKAA HKAB CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H2G 1 C2G CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT HO5E 1 O5E CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H7B 1 C7B CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HCA 1 CCA CONECT HCB 1 CCB CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HDB 1 CDB CONECT HEA 1 CEA CONECT HEB 1 CEB CONECT HEBA 1 CEB CONECT HFA 1 CFA CONECT HFB 1 CFB CONECT HGA 1 CGA CONECT HGAA 1 CGA CONECT HGB 1 CGB CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHBA 1 CHB CONECT HIA 1 CIA CONECT HIB 1 CIB CONECT HIBA 1 CIB CONECT HIBB 1 CIB CONECT HJA 1 CJA CONECT HJAA 1 CJA CONECT HKA 1 CKA CONECT HKAA 1 CKA CONECT HKAB 1 CKA END HET J7Z 148 HETNAM J7Z (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyr HETNAM 2 J7Z anosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15- HETNAM 3 J7Z pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,1 HETNAM 4 J7Z 4,17-pentaenoate FORMUL J7Z C53 H80 O15 RESIDUE J80 60 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET J80 60 HETSYN J80 R80633 HETNAM J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETAT HETNAM 2 J80 E FORMUL J80 C23 H31 N3 O3 RESIDUE J88 47 CONECT O1 2 N2 HO1 CONECT N2 2 O1 C3 CONECT C3 3 N2 C4 C24 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C19 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 C8 C13 O17 CONECT C19 3 N6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C3 C19 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET J88 47 HETNAM J88 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phe HETNAM 2 J88 nyl-1H-indole-2,3-dione 3-oxime FORMUL J88 C23 H17 F1 N2 O4 RESIDUE J8Z 45 CONECT N1 3 C2 C5 HN1 CONECT C2 4 N1 C3 C20 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 P7 CONECT C5 3 N1 O6 C11 CONECT O6 1 C5 CONECT P7 4 O4 O8 O9 O10 CONECT O8 1 P7 CONECT O9 1 P7 CONECT O10 1 P7 CONECT C11 3 C5 C12 S15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 S15 C19 CONECT S15 2 C11 C14 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C2 C22 H20 H20A CONECT C21 3 C22 C26 H21 CONECT C22 3 C20 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 H27 H27A H27B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET J8Z 45 HETNAM J8Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methy HETNAM 2 J8Z lphenyl)propyl phosphate FORMUL J8Z C19 H18 N1 O5 P1 S1 2- RESIDUE J90 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 O21 CONECT N7 3 C4 C22 HN7 CONECT C8 3 C9 C13 C22 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT O21 1 C6 CONECT C22 4 N7 C8 H22 H22A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 END HET J90 33 HETSYN J90 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]meth HETSYN 2 J90 yl}benzenesulfonamide HETNAM J90 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]meth HETNAM 2 J90 yl}benzenesulfonamide FORMUL J90 C11 H11 N5 O5 S1 RESIDUE J94 48 CONECT C01 4 N02 H1 H2 H3 CONECT N02 4 C01 C03 C04 C15 CONECT C03 4 N02 H4 H5 H6 CONECT C04 4 N02 C05 H7 H19 CONECT C05 4 C04 C06 H8 H20 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C15 CONECT C08 3 C07 C09 H9 CONECT C09 3 C08 O10 C13 CONECT O10 2 C09 C11 CONECT C11 4 O10 O12 H10 H11 CONECT O12 2 C11 C13 CONECT C13 3 C09 O12 C14 CONECT C14 3 C06 C13 H12 CONECT C15 4 N02 C07 C16 H13 CONECT C16 4 C15 O17 C28 H14 CONECT O17 2 C16 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 O22 C25 CONECT O22 2 C21 C23 CONECT C23 4 O22 O24 H15 H16 CONECT O24 2 C23 C25 CONECT C25 3 C21 O24 C26 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C16 C20 C27 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C08 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C04 CONECT H20 1 C05 END HET J94 48 HETNAM J94 (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][ HETNAM 2 J94 1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4, HETNAM 3 J94 5-g]isoquinolin-6-ium FORMUL J94 C21 H20 N1 O6 1+ RESIDUE J9Z 42 CONECT C1 3 C2 C6 H1 CONECT N1 3 C8 C17 HN1 CONECT O1 1 C17 CONECT P1 4 O2 O3 O4 O5 CONECT C2 3 C1 C3 H2 CONECT O2 1 P1 CONECT C3 3 C2 C4 H3 CONECT O3 2 P1 C18 CONECT S3 2 C13 C16 CONECT C4 3 C3 C5 H4 CONECT O4 1 P1 CONECT C5 3 C4 C6 H5 CONECT O5 1 P1 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 N1 C7 C18 H8 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 S3 C12 C14 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 S3 C15 C17 CONECT C17 3 N1 O1 C16 CONECT C18 4 O3 C8 H18 H18A CONECT H3 1 C3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT H18A 1 C18 END HET J9Z 42 HETNAM J9Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpr HETNAM 2 J9Z opyl phosphate FORMUL J9Z C18 H16 N1 O5 P1 S1 2- RESIDUE JAC 44 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 2 C2 N2 CONECT O1 2 C5 C6 CONECT C2 3 C1 N1 C7 CONECT F2 1 C1 CONECT N2 3 N1 C3 C8 CONECT O2 1 C16 CONECT C3 3 N2 C4 C7 CONECT F3 1 C1 CONECT N3 3 C12 C13 C16 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 O1 C4 H5 H5A CONECT C6 4 O1 C7 H6 H6A CONECT C7 3 C2 C3 C6 CONECT C8 3 N2 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N3 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 O2 N3 C15 CONECT C17 3 C11 C18 H17 CONECT C18 3 C8 C17 H18 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 END HET JAC 44 HETNAM JAC 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRA HETNAM 2 JAC ZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE FORMUL JAC C18 H18 F3 N3 O2 RESIDUE JAF 38 CONECT CAB 4 CAO H1 H2 H3 CONECT CAO 3 CAB CAK CAT CONECT CAK 3 CAO CAQ H4 CONECT CAQ 3 CAK OAF CAL CONECT OAF 2 CAQ H5 CONECT CAL 3 CAQ CAP H6 CONECT CAP 3 CAL CAC CAT CONECT CAC 4 CAP H7 H8 H9 CONECT CAT 3 CAO CAP NAM CONECT NAM 3 CAT SAU H10 CONECT SAU 4 NAM OAD OAE CAS CONECT OAD 1 SAU CONECT OAE 1 SAU CONECT CAS 3 SAU CAI CAJ CONECT CAI 3 CAS CAG H11 CONECT CAG 3 CAI CAR H12 CONECT CAR 3 CAG OAN CAH CONECT OAN 2 CAR CAA CONECT CAA 4 OAN H13 H14 H15 CONECT CAH 3 CAR CAJ H16 CONECT CAJ 3 CAS CAH H17 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 OAF CONECT H6 1 CAL CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 NAM CONECT H11 1 CAI CONECT H12 1 CAG CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAH CONECT H17 1 CAJ END HET JAF 38 HETNAM JAF N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfon HETNAM 2 JAF amide FORMUL JAF C15 H17 N1 O4 S1 RESIDUE JAI 52 CONECT C 3 O1 O2 CA CONECT N 3 CA C13 HN CONECT O1 1 C CONECT O2 2 C HO2 CONECT O3 1 C07 CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 C11 H06 CONECT C07 3 O3 C06 C09 CONECT C09 4 C07 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C06 C10 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 N C12 O14 CONECT O14 1 C13 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET JAI 52 HETNAM JAI N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac HETNAM 2 JAI etyl)-L-isoleucine FORMUL JAI C18 H29 N1 O4 RESIDUE JAK 36 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N3 N10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N19 CONECT C8 3 C7 C9 C17 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C17 3 C8 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 3 C7 C18 H171 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H171 1 N19 END HET JAK 36 HETNAM JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]py HETNAM 2 JAK rrolo[2,3-b]pyridine FORMUL JAK C14 H17 N5 RESIDUE JAN 56 CONECT C1 4 N1 H11A H12 H13A CONECT N1 3 C1 C2 C4 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 N1 C3 C5 CONECT C5 4 C4 C6 N3 C12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 3 C5 HN31 HN32 CONECT C12 3 C5 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C21 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 N4 CONECT N4 3 C17 C18 C19 CONECT C18 4 N4 H181 H182 H183 CONECT C19 3 N4 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 CL2 C25 CONECT CL2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET JAN 56 HETSYN JAN R115777; TIPIFARNIB HETNAM JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL) HETNAM 2 JAN METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE FORMUL JAN C27 H22 Cl2 N4 O1 RESIDUE JAO 57 CONECT CAB 4 CAU H1 H2 H3 CONECT CAE 4 CAU O3 H4 H37 CONECT CAF 4 CAG H5 H6 H7 CONECT CAG 4 CAF CAH H8 H9 CONECT CAH 4 CAG CAI H10 H11 CONECT CAI 4 CAH CAJ H12 H13 CONECT CAJ 4 CAI CAK H14 H15 CONECT CAK 4 CAJ CAL H16 H17 CONECT CAL 4 CAK CAM H18 H33 CONECT CAM 4 CAL CAN H19 H34 CONECT CAN 4 CAM CAO H20 H21 CONECT CAO 4 CAN CAP H22 H23 CONECT CAP 4 CAO CAQ H24 H25 CONECT CAQ 4 CAP CAR H26 H27 CONECT CAR 4 CAQ CAS H28 H29 CONECT CAS 4 CAR CAT H30 H35 CONECT CAT 4 CAS CAU H31 H36 CONECT CAU 4 CAB CAE CAT H32 CONECT O3 2 CAE H38 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 CAF CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAN CONECT H21 1 CAN CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 CAS CONECT H31 1 CAT CONECT H32 1 CAU CONECT H33 1 CAL CONECT H34 1 CAM CONECT H35 1 CAS CONECT H36 1 CAT CONECT H37 1 CAE CONECT H38 1 O3 END HET JAO 57 HETNAM JAO (2S)-2-methylheptadecan-1-ol FORMUL JAO C18 H38 O1 RESIDUE JAR 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 N5 C13 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 N12 C14 CONECT N12 2 C11 C13 CONECT C13 3 N4 C7 N12 CONECT C14 4 C11 C16 C26 H14 CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 C18 C25 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 N17 C26 H25 H25A CONECT C26 4 C14 C25 C28 H26 CONECT C28 4 C26 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET JAR 51 HETNAM JAR 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methy HETNAM 2 JAR lethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL JAR C20 H25 N5 O1 RESIDUE JAS 125 CONECT O13 2 C40 HO1 CONECT C40 4 O13 N4 H401 H402 CONECT N4 3 C40 C41 C35 CONECT C41 4 N4 H411 H412 H413 CONECT C35 3 N4 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 O12 C31 H32 CONECT O12 2 C32 C42 CONECT C42 4 O12 H421 H422 H423 CONECT C31 4 C32 C39 C30 H31 CONECT C39 4 C31 H391 H392 H393 CONECT C30 3 C31 O11 C29 CONECT O11 1 C30 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C38 C26 H27 CONECT C38 4 C27 H381 H382 H383 CONECT C26 4 C27 O10 C25 H26 CONECT O10 2 C26 C43 CONECT C43 4 O10 H431 H432 H433 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 O2 C23 H24 CONECT O2 2 C24 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO2 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 C7 H61 H62 CONECT C23 4 C24 C37 C22 H23 CONECT C37 4 C23 H371 H372 H373 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O9 N3 CONECT O9 2 C18 C17 CONECT C17 3 O9 C16 H17 CONECT N3 2 C18 C16 CONECT C16 3 C17 N3 C15 CONECT C15 3 C16 N2 O8 CONECT N2 2 C15 C13 CONECT O8 2 C15 C14 CONECT C14 3 O8 C13 H14 CONECT C13 3 N2 C14 C12 CONECT C12 3 C13 N1 O7 CONECT N1 2 C12 C10 CONECT O7 2 C12 C11 CONECT C11 3 O7 C10 H11 CONECT C10 3 N1 C11 C9 CONECT C9 4 C10 O6 C8 H9 CONECT O6 2 C9 C44 CONECT C44 4 O6 H441 H442 H443 CONECT C8 4 C9 C36 C7 H8 CONECT C36 4 C8 H361 H362 H363 CONECT C7 3 C6 C8 O5 CONECT O5 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H32 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H31 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H26 1 C26 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H8 1 C8 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO1 1 O13 CONECT HO2 1 O3 END HET JAS 125 HETNAM JAS JASPISAMIDE A FORMUL JAS C44 H64 N4 O13 RESIDUE JB1 77 CONECT C31 4 C30 H31 H31A H31B CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C22 H28 H28A CONECT C22 4 C28 C23 C20 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 O03 H24 H24A CONECT O03 2 C24 HO03 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 C08 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C09 H11 H11A CONECT C09 4 C11 C08 H09 H09A CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 O02 C02 H03 CONECT O02 2 C03 HO02 CONECT C02 4 C03 C01 H02 H02A CONECT C01 4 C02 O01 C10 H01 CONECT O01 2 C01 HO01 CONECT C10 3 C05 C01 C19 CONECT C19 3 C10 H19 H19A CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO03 1 O03 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT HO02 1 O02 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H01 1 C01 CONECT HO01 1 O01 CONECT H19 1 C19 CONECT H19A 1 C19 END HET JB1 77 HETNAM JB1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydr HETNAM 2 JB1 oxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro- HETNAM 3 JB1 1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan HETNAM 4 JB1 e-1,3-diol FORMUL JB1 C28 H46 O3 RESIDUE JB2 64 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 O4' C3' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P OPP CONECT O1P 1 P CONECT O2P 2 P H13 CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1G CONECT O3P 2 P2 H14 CONECT O4P 1 P2 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G O5G C2G H15 CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H16 CONECT C6G 4 C5G H17 H18 H19 CONECT C2G 4 C1G O2G C3G H20 CONECT O2G 2 C2G H21 CONECT C3G 4 C2G O3G C4G H22 CONECT O3G 2 C3G H23 CONECT C4G 4 C5G C3G N4A H24 CONECT N4A 3 C4G H25 H26 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' xxCONECT H13 1 O2P xxCONECT H14 1 O3P CONECT H15 1 C1G CONECT H16 1 C5G CONECT H17 1 C6G CONECT H18 1 C6G CONECT H19 1 C6G CONECT H20 1 C2G CONECT H21 1 O2G CONECT H22 1 C3G CONECT H23 1 O3G CONECT H24 1 C4G CONECT H25 1 N4A CONECT H26 1 N4A END HET JB2 64 HETNAM JB2 GDP-perosamine FORMUL JB2 C16 H26 N6 O14 P2 RESIDUE JB3 69 CONECT O4A 1 C4A CONECT C4A 3 O4A C5A N4A CONECT C5A 4 C4A H1 H2 H3 CONECT N4A 3 C4A C4G H4 CONECT C4G 4 N4A C5G C3G H5 CONECT C5G 4 C4G C6G O5G H6 CONECT C6G 4 C5G H7 H8 H9 CONECT O5G 2 C5G C1G CONECT C3G 4 C4G O3G C2G H10 CONECT O3G 2 C3G H11 CONECT C2G 4 C3G O2G C1G H12 CONECT O2G 2 C2G H13 CONECT C1G 4 O5G C2G O1G H14 CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 2 P2 H15 CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H16 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H17 H18 CONECT C4' 4 C5' O4' C3' H19 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H20 CONECT O3' 2 C3' H21 CONECT C2' 4 C3' O2' C1' H22 CONECT O2' 2 C2' H23 CONECT C1' 4 O4' C2' N9 H24 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H25 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H26 H27 CONECT N1 3 C2 C6 H28 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H1 1 C5A CONECT H2 1 C5A CONECT H3 1 C5A CONECT H4 1 N4A CONECT H5 1 C4G CONECT H6 1 C5G CONECT H7 1 C6G CONECT H8 1 C6G CONECT H9 1 C6G CONECT H10 1 C3G CONECT H11 1 O3G CONECT H12 1 C2G CONECT H13 1 O2G CONECT H14 1 C1G xxCONECT H15 1 O3P xxCONECT H16 1 O2P CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 C4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C2' CONECT H23 1 O2' CONECT H24 1 C1' CONECT H25 1 C8 CONECT H26 1 N2 CONECT H27 1 N2 CONECT H28 1 N1 END HET JB3 69 HETNAM JB3 GDP-N-acetylperosamine FORMUL JB3 C18 H28 N6 O15 P2 RESIDUE JBI 54 CONECT C1 3 C2 N2 N3 CONECT F1 1 C13 CONECT N1 2 C3 C4 CONECT O1 2 C20 C23 CONECT C2 3 C1 C3 N4 CONECT N2 2 C1 C4 CONECT C3 3 N1 C2 H3 CONECT N3 3 C1 C5 C6 CONECT C4 3 N1 N2 N5 CONECT N4 2 C2 C5 CONECT C5 3 N3 N4 N6 CONECT N5 3 C4 C7 HN5 CONECT C6 4 N3 C9 C12 H6 CONECT N6 3 C5 C8 HN6 CONECT C7 3 N5 C18 C22 CONECT C8 3 N6 C13 C17 CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C6 C11 H12 H12A CONECT C13 3 F1 C8 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 O1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C7 C21 H22 CONECT C23 4 O1 H23 H23A H23B CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET JBI 54 HETNAM JBI 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphen HETNAM 2 JBI yl)-9H-purine-2,8-diamine FORMUL JBI C23 H23 F1 N6 O1 RESIDUE JBT 152 CONECT O5P 1 C5P CONECT C5P 3 O5P N4P C6P CONECT N4P 3 C5P C3P H1 CONECT C3P 4 N4P C2P H2 H3 CONECT C2P 4 C3P S1P H4 H5 CONECT S1P 2 C2P C01 CONECT C6P 4 C5P C7P H6 H7 CONECT C7P 4 C6P N8P H8 H9 CONECT N8P 3 C7P C9P H10 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H11 CONECT OAP 2 CAP H12 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H13 H14 H15 CONECT CEP 4 CBP H16 H17 H18 CONECT CCP 4 CBP O6A H19 H20 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A H21 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 2 P1A H22 CONECT O2A 1 P1A CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H23 H24 CONECT C4B 4 C5B C3B O4B H25 CONECT C3B 4 C4B O3B C2B H26 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O9A O8A O7A CONECT O9A 1 P3B CONECT O8A 2 P3B H27 CONECT O7A 2 P3B H28 CONECT C2B 4 C3B O2B C1B H29 CONECT O2B 2 C2B H30 CONECT O4B 2 C4B C1B CONECT C1B 4 C2B O4B N9A H31 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H32 CONECT C8A 3 N9A N7A H33 CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 C5A N1A N6A CONECT N1A 2 C2A C6A CONECT N6A 3 C6A H34 H35 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H36 CONECT N1 3 C6 C2 H37 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H38 H39 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H40 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H41 CONECT O2' 2 C2' H42 CONECT C3' 4 C2' O3' C4' H43 CONECT O3' 2 C3' H44 CONECT C4' 4 O4' C3' C5' H45 CONECT C5' 4 C4' O5' H46 H47 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P OPP CONECT O1P 2 P H48 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1G CONECT O3P 1 P2 CONECT O4P 2 P2 H49 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G O5G C2G H50 CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H51 CONECT C6G 4 C5G H52 H53 H54 CONECT C2G 4 C1G O2G C3G H55 CONECT O2G 2 C2G H56 CONECT C3G 4 C2G O3G C4G H57 CONECT O3G 2 C3G H58 CONECT C4G 4 C5G C3G N4A H59 CONECT N4A 3 C4G C01 H60 CONECT C01 4 S1P N4A C02 H62 CONECT C02 4 C01 H63 H64 H65 CONECT H1 1 N4P CONECT H2 1 C3P CONECT H3 1 C3P CONECT H4 1 C2P CONECT H5 1 C2P CONECT H6 1 C6P CONECT H7 1 C6P CONECT H8 1 C7P CONECT H9 1 C7P CONECT H10 1 N8P CONECT H11 1 CAP CONECT H12 1 OAP CONECT H13 1 CDP CONECT H14 1 CDP CONECT H15 1 CDP CONECT H16 1 CEP CONECT H17 1 CEP CONECT H18 1 CEP CONECT H19 1 CCP CONECT H20 1 CCP xxCONECT H21 1 O5A xxCONECT H22 1 O1A CONECT H23 1 C5B CONECT H24 1 C5B CONECT H25 1 C4B CONECT H26 1 C3B xxCONECT H27 1 O8A xxCONECT H28 1 O7A CONECT H29 1 C2B CONECT H30 1 O2B CONECT H31 1 C1B CONECT H32 1 C2A CONECT H33 1 C8A CONECT H34 1 N6A CONECT H35 1 N6A CONECT H36 1 C8 CONECT H37 1 N1 CONECT H38 1 N2 CONECT H39 1 N2 CONECT H40 1 C1' CONECT H41 1 C2' CONECT H42 1 O2' CONECT H43 1 C3' CONECT H44 1 O3' CONECT H45 1 C4' CONECT H46 1 C5' CONECT H47 1 C5' xxCONECT H48 1 O1P xxCONECT H49 1 O4P CONECT H50 1 C1G CONECT H51 1 C5G CONECT H52 1 C6G CONECT H53 1 C6G CONECT H54 1 C6G CONECT H55 1 C2G CONECT H56 1 O2G CONECT H57 1 C3G CONECT H58 1 O3G CONECT H59 1 C4G CONECT H60 1 N4A CONECT H62 1 C01 CONECT H63 1 C02 CONECT H64 1 C02 CONECT H65 1 C02 END HET JBT 152 HETNAM JBT GDP-N-acetylperosamine-coenzyme A FORMUL JBT C39 H64 N13 O30 P5 S1 RESIDUE JC1 77 CONECT C31 4 C30 H31 H31A H31B CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C22 H28 H28A CONECT C22 4 C28 C23 C20 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 O03 H24 H24A CONECT O03 2 C24 HO03 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 C08 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C09 H11 H11A CONECT C09 4 C11 C08 H09 H09A CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 O02 C02 H03 CONECT O02 2 C03 HO02 CONECT C02 4 C03 C01 H02 H02A CONECT C01 4 C02 O01 C10 H01 CONECT O01 2 C01 HO01 CONECT C10 3 C05 C01 C19 CONECT C19 3 C10 H19 H19A CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO03 1 O03 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT HO02 1 O02 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H01 1 C01 CONECT HO01 1 O01 CONECT H19 1 C19 CONECT H19A 1 C19 END HET JC1 77 HETNAM JC1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydr HETNAM 2 JC1 oxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro- HETNAM 3 JC1 1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan HETNAM 4 JC1 e-1,3-diol FORMUL JC1 C28 H46 O3 RESIDUE JCB 32 CONECT C1 3 C3 C10 HB CONECT C3 3 C1 C5 HC CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H4 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C13 S6 CONECT C13 3 N11 C15 HA CONECT C15 3 C9 C13 H1 CONECT O21 1 S6 CONECT O24 1 S6 CONECT C25 4 C28 H2 H10 H11 CONECT C28 3 C25 C29 C37 CONECT S6 4 N11 O21 O24 C33 CONECT C29 3 C28 C31 H29 CONECT C31 3 C29 C33 H13 CONECT C33 3 S6 C31 C35 CONECT C35 3 C33 C37 H3 CONECT C37 3 C28 C35 H37 CONECT HB 1 C1 CONECT HC 1 C3 CONECT H5 1 C5 CONECT H4 1 C7 CONECT HA 1 C13 CONECT H1 1 C15 CONECT H2 1 C25 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H29 1 C29 CONECT H13 1 C31 CONECT H3 1 C35 CONECT H37 1 C37 END HET JCB 32 HETNAM JCB N-(P-TOLUENESULFONYL)-INDOLE FORMUL JCB C15 H13 N1 O2 S1 RESIDUE JCL 30 CONECT N3 3 C2 C4 H3 CONECT N1 3 C6 C2 H1 CONECT C6 3 N1 CL C5 CONECT CL 1 C6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 C8 H7C1 H7C2 CONECT C2 3 N3 N1 O1 CONECT C4 3 N3 C5 O2 CONECT O1 1 C2 CONECT O2 1 C4 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O27 H101 H102 CONECT O27 2 C10 P CONECT P 4 O27 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET JCL 30 HETNAM JCL 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) HETNAM 2 JCL BUTYL PHOSPHATE FORMUL JCL C8 H12 Cl1 N2 O6 P1 RESIDUE JDC 73 CONECT C1 4 N2 C8A H1 H2 CONECT N2 3 C1 C3 H3 CONECT C3 4 N2 C4 C1A H5 CONECT C4 4 C3 C4A H6 H7 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 O7 C8 CONECT O7 2 C7 H10 CONECT C8 3 C7 C8A H11 CONECT C8A 3 C1 C4A C8 CONECT C1A 3 C3 O1 N2A CONECT O1 1 C1A CONECT N2A 3 C1A C2A H12 CONECT C2A 4 N2A C3A C4D H13 CONECT C3A 4 C2A C3D C3B H14 CONECT C3D 4 C3A H15 H16 H17 CONECT C3B 4 C3A H18 H19 H20 CONECT C4D 4 C2A N11 H21 H22 CONECT N11 3 C4D C21 C61 CONECT C21 4 N11 C31 H24 H25 CONECT C31 4 C21 C34 C41 H26 CONECT C34 4 C31 H27 H28 H29 CONECT C41 4 C31 C51 C4E C1C CONECT C51 4 C41 C61 H30 H31 CONECT C61 4 N11 C51 H32 H33 CONECT C4E 4 C41 H34 H35 H36 CONECT C1C 3 C41 C2C C6C CONECT C2C 3 C1C C3C H37 CONECT C3C 3 C2C O3C C4C CONECT O3C 2 C3C H38 CONECT C4C 3 C3C C5C H39 CONECT C5C 3 C4C C6C H40 CONECT C6C 3 C1C C5C H41 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O7 CONECT H11 1 C8 CONECT H12 1 N2A CONECT H13 1 C2A CONECT H14 1 C3A CONECT H15 1 C3D CONECT H16 1 C3D CONECT H17 1 C3D CONECT H18 1 C3B CONECT H19 1 C3B CONECT H20 1 C3B CONECT H21 1 C4D CONECT H22 1 C4D CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C31 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 CONECT H30 1 C51 CONECT H31 1 C51 CONECT H32 1 C61 CONECT H33 1 C61 CONECT H34 1 C4E CONECT H35 1 C4E CONECT H36 1 C4E CONECT H37 1 C2C CONECT H38 1 O3C CONECT H39 1 C4C CONECT H40 1 C5C CONECT H41 1 C6C END HET JDC 73 HETNAM JDC (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3 HETNAM 2 JDC ,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4- HETNAM 3 JDC tetrahydroisoquinoline-3-carboxamide FORMUL JDC C28 H39 N3 O3 RESIDUE JDR 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C18 CONECT C6 3 N1 C5 CL20 CONECT N7 3 C4 C23 HN7 CONECT C8 3 C9 C13 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT C18 3 C5 O19 H18 CONECT O19 1 C18 CONECT CL20 1 C6 CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 H22A H22B CONECT C23 4 N7 C8 H23 H23A CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET JDR 36 HETSYN JDR 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)ami HETSYN 2 JDR no]methyl}benzenesulfonamide HETNAM JDR 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl HETNAM 2 JDR ]amino}methyl)benzenesulfonamide FORMUL JDR C13 H13 Cl1 N4 O3 S2 RESIDUE JDT 39 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C72 H71 H72 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT C72 4 C7 H72A H72B H72C CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H72C 1 C72 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET JDT 39 HETNAM JDT 2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate) FORMUL JDT C11 H17 N2 O8 P1 RESIDUE JE2 78 CONECT C3 3 C4 C1 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C1 C8 CONECT C1 3 C3 C7 O2 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 3 C6 O10 N11 CONECT O2 2 C1 HO2 CONECT O10 1 C9 CONECT C22 3 O23 C20 N24 CONECT N11 3 C9 C12 H11 CONECT O23 1 C22 CONECT C20 4 C22 C12 O21 H20 CONECT C14 3 C13 C15 C19 CONECT C13 4 C14 C12 H131 H132 CONECT C17 3 C16 C18 H17 CONECT C12 4 N11 C20 C13 H12 CONECT O21 2 C20 H21 CONECT C15 3 C14 C16 H15 CONECT C19 3 C14 C18 H19 CONECT C16 3 C17 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C31 3 O32 C30 N33 CONECT N24 3 C22 C30 C25 CONECT O32 1 C31 CONECT C30 4 C31 N24 C27 H30 CONECT C27 4 C30 C28 C29 S26 CONECT C25 4 N24 S26 H251 H252 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT S26 2 C27 C25 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 C36 H411 H412 H413 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO2 1 O2 CONECT H11 1 N11 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET JE2 78 HETSYN JE2 JE-2147, AG1776, KNI-764 HETNAM JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl HETNAM 2 JE2 )amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzy HETNAM 3 JE2 l)-1,3-thiazolidine-4-carboxamide FORMUL JE2 C32 H37 N3 O5 S1 RESIDUE JEF 104 CONECT C38 4 O12 H381 H382 H383 CONECT O12 2 C38 C37 CONECT C37 4 O12 C36 H371 H372 CONECT C36 4 C37 O11 H361 H362 CONECT O11 2 C36 C33 CONECT C33 4 O11 C34 C32 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C32 4 C33 O10 H321 H322 CONECT O10 2 C32 C19 CONECT C19 4 O10 C40 C20 H19 CONECT C40 4 C19 H401 H402 H403 CONECT C20 4 C19 O H201 H202 CONECT O 2 C20 C CONECT C 4 O C18 C17 H CONECT C18 4 C H181 H182 H183 CONECT C17 4 C OH H171 H172 CONECT OH 2 C17 C2 CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H11A H12 H13A CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C5 CONECT C5 4 O2 C6 C4 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 O3 H41 H42 CONECT O3 2 C4 C7 CONECT C7 4 O3 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C11 CONECT C11 4 O4 C12 C10 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C11 O5 H101 H102 CONECT O5 2 C10 C13 CONECT C13 4 O5 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 O6 H141 H142 CONECT O6 2 C14 C16 CONECT C16 4 O6 C30 H161 H162 CONECT C30 4 C16 C31 N1 H30 CONECT C31 4 C30 H311 H312 H313 CONECT N1 3 C30 HN11 HN12 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H19 1 C19 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET JEF 104 HETSYN JEF JEFFAMINE HETNAM JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE G HETNAM 2 JEF LYCOL 500) FORMUL JEF C30 H63 N1 O10 RESIDUE JEN 41 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 N4 C8 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C6 C10 C14 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 N9 C13 H141 H142 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C17 H211 H212 H213 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET JEN 41 HETNAM JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZIN HETNAM 2 JEN E FORMUL JEN C16 H20 N4 O1 RESIDUE JF1 41 CONECT CAJ 4 CAO CAL H1 H2 CONECT CAO 4 CAJ CAD CAM NAN CONECT CAD 4 CAO H3 H4 H5 CONECT CAM 4 CAO CAC CAF H6 CONECT CAC 4 CAM H7 H8 H9 CONECT CAF 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAH H12 H13 CONECT CAH 4 CAE NAN H14 H15 CONECT NAN 4 CAO CAH CAI H16 CONECT CAI 4 NAN CAG H17 H18 CONECT CAG 4 CAI CAL H19 H20 CONECT CAL 4 CAJ CAG CAK H21 CONECT CAK 3 CAL CAB CAA CONECT CAB 3 CAK H22 H23 CONECT CAA 4 CAK H24 H25 H26 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 CAE CONECT H13 1 CAE CONECT H14 1 CAH CONECT H15 1 CAH CONECT H16 1 NAN CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAG CONECT H20 1 CAG CONECT H21 1 CAL CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET JF1 41 HETNAM JF1 (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydr HETNAM 2 JF1 o-2H-quinolizinium FORMUL JF1 C14 H26 N1 1+ RESIDUE JF2 41 CONECT CAJ 4 CAO CAL H1 H2 CONECT CAO 4 CAJ CAD CAM NAN CONECT CAD 4 CAO H3 H4 H5 CONECT CAM 4 CAO CAC CAF H6 CONECT CAC 4 CAM H7 H8 H9 CONECT CAF 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAH H12 H13 CONECT CAH 4 CAE NAN H14 H15 CONECT NAN 4 CAO CAH CAI H16 CONECT CAI 4 NAN CAG H17 H18 CONECT CAG 4 CAI CAL H19 H20 CONECT CAL 4 CAJ CAG CAK H21 CONECT CAK 3 CAL CAB CAA CONECT CAB 3 CAK H22 H23 CONECT CAA 4 CAK H24 H25 H26 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 CAE CONECT H13 1 CAE CONECT H14 1 CAH CONECT H15 1 CAH CONECT H16 1 NAN CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAG CONECT H20 1 CAG CONECT H21 1 CAL CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET JF2 41 HETNAM JF2 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydr HETNAM 2 JF2 o-2H-quinolizinium FORMUL JF2 C14 H26 N1 1+ RESIDUE JF4 41 CONECT CAA 3 CAK H1 H2 CONECT CAK 3 CAA CAB CAL CONECT CAB 4 CAK H3 H4 H5 CONECT CAL 4 CAK CAG CAJ H6 CONECT CAG 4 CAL CAI H7 H8 CONECT CAI 4 CAG CAO H9 H10 CONECT CAO 4 CAI CAD NAN CAH CONECT CAD 4 CAO H11 H12 H13 CONECT NAN 4 CAO CAJ CAM H14 CONECT CAJ 4 CAL NAN H15 H16 CONECT CAH 4 CAO CAE H17 H18 CONECT CAE 4 CAH CAF H19 H20 CONECT CAF 4 CAE CAM H21 H22 CONECT CAM 4 NAN CAF CAC H23 CONECT CAC 4 CAM H24 H25 H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAL CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAD CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAE CONECT H20 1 CAE CONECT H21 1 CAF CONECT H22 1 CAF CONECT H23 1 CAM CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H14 1 NAN END HET JF4 41 HETNAM JF4 (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydr HETNAM 2 JF4 o-2H-quinolizinium FORMUL JF4 C14 H26 N1 1+ RESIDUE JFD 14 CONECT BR 1 C5 CONECT C5 3 BR C4 C6 CONECT C4 3 C5 O8 N3 CONECT O8 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O9 N1 CONECT O9 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 HN7 HN7A CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT HN7A 1 N7 END HET JFD 14 HETSYN JFD 6-amino-5-bromopyrimidine-2,4(1H,3H)-dione HETNAM JFD 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione FORMUL JFD C4 H4 Br1 N3 O2 RESIDUE JFK 66 CONECT C 3 O CA NBI CONECT N 3 CA CBG SBK CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 OAU HAA HAAA HAAB CONECT CAB 4 OAV HAB HABA HABB CONECT OAD 1 CBD CONECT OAE 1 SBK CONECT OAF 1 SBK CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBB HAH CONECT CAI 3 CAJ CBA HAI CONECT CAJ 3 CAI CBE HAJ CONECT CAK 3 CAZ CBC HAK CONECT CAL 3 CBA CBF HAL CONECT CAM 4 CB CAO HAM HAMA CONECT CAN 4 CAR OAW HAN HANA CONECT CAO 4 CAM CBG HAO HAOA CONECT CAQ 4 CAS CBG HAQ HAQA CONECT CAR 4 CAN NBI HAR HARA CONECT CAS 4 CAQ NBI HAS HASA CONECT NAT 3 CBD CBE HNAT CONECT OAU 2 CAA CBB CONECT OAV 2 CAB CBC CONECT OAW 2 CAN CAZ CONECT SAX 2 CBD CBF CONECT CAZ 3 CAG CAK OAW CONECT CBA 3 CAI CAL SBK CONECT CBB 3 CAH OAU CBC CONECT CBC 3 CAK OAV CBB CONECT CBD 3 OAD NAT SAX CONECT CBE 3 CAJ NAT CBF CONECT CBF 3 CAL SAX CBE CONECT CBG 4 N CAO CAQ HBG CONECT NBI 3 C CAR CAS CONECT SBK 4 N OAE OAF CBA CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT CONECT HBG 1 CBG END HET JFK 66 HETNAM JFK (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2, HETNAM 2 JFK 3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabic HETNAM 3 JFK yclo[4.3.1]decan-2-one FORMUL JFK C25 H29 N3 O7 S2 RESIDUE JFQ 33 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C3 C4 HN2 CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C7 HN3 HN3A CONECT C4 4 N2 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N3 C6 C8 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 H9 H9A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET JFQ 33 HETNAM JFQ trans-N-(3-aminopropyl)cyclohexane-1,4-diamine FORMUL JFQ C9 H21 N3 RESIDUE JG1 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 N8 O11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 C13 O14 CONECT C13 4 C12 C15 H13 H13A CONECT O14 1 C12 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET JG1 46 HETNAM JG1 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta HETNAM 2 JG1 n-1-one FORMUL JG1 C20 H21 N3 O2 RESIDUE JG2 49 CONECT N1 2 C2 C6 CONECT O1 2 C12 HO1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 N8 O11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 4 O1 C10 C13 O14 CONECT C13 4 C12 C15 H13 H13A CONECT O14 2 C12 HO14 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET JG2 49 HETSYN JG2 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta HETSYN 2 JG2 n-1-one, bound form HETNAM JG2 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta HETNAM 2 JG2 ne-1,1-diol FORMUL JG2 C20 H23 N3 O3 RESIDUE JG3 42 CONECT C1 4 O1 C4 C8 H1 CONECT N 3 C8 H2 H21 CONECT O1 2 C1 H3 CONECT C 3 O CA OXT CONECT N2 3 C3 C4 CA CONECT O 1 C CONECT C3 4 N2 C15 H4 H5 CONECT C4 4 C1 N2 H6 H7 CONECT C5 3 C12 C13 H8 CONECT C6 3 C12 C14 H9 CONECT C7 3 C13 C14 H10 CONECT C8 4 C1 N C10 H11 CONECT CA 4 C N2 C11 H12 CONECT C10 4 C8 C14 H13 H14 CONECT C11 4 CA C15 H15 H16 CONECT C12 3 C5 C6 H17 CONECT C13 3 C5 C7 H18 CONECT C14 3 C6 C7 C10 CONECT C15 4 C3 C11 H19 H20 CONECT H1 1 C1 CONECT H2 1 N CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 CA CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET JG3 42 HETNAM JG3 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline FORMUL JG3 C15 H22 N2 O3 RESIDUE JGZ 60 CONECT C1 3 C2 N6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N9 CONECT N6 2 C1 C5 CONECT O7 2 C1 C8 CONECT C8 3 O7 C22 C26 CONECT N9 3 C5 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 N13 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S31 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C8 C23 C28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C8 C25 C27 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C22 H28 H28A H28B CONECT C29 2 C24 N30 CONECT N30 1 C29 CONECT S31 4 C19 N32 O33 O34 CONECT N32 3 S31 HN32 HN3A CONECT O33 1 S31 CONECT O34 1 S31 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET JGZ 60 HETNAM JGZ 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]am HETNAM 2 JGZ ino}piperidin-1-yl)benzenesulfonamide FORMUL JGZ C24 H26 N6 O3 S1 RESIDUE JH0 159 CONECT O4 1 C CONECT C 3 O4 C12 N CONECT C12 4 C C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT N 3 C ON1 C1 CONECT ON1 2 N HN1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 4 C4 N2 C6 H5 CONECT N2 3 C5 C11 HN2 CONECT C11 3 N2 O3 C39 CONECT O3 1 C11 CONECT C39 4 C11 N4 C37 H39 CONECT N4 2 C39 C38 CONECT C38 3 N4 O6 C45 CONECT O6 2 C38 C37 CONECT C37 4 C39 O6 H371 H372 CONECT C45 3 C38 C44 C40 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C45 C41 O7 CONECT O7 2 C40 HO7 CONECT C6 3 C5 O O1 CONECT O 1 C6 CONECT O1 2 C6 C7 CONECT C7 4 O1 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 C10 H81 H82 CONECT C10 3 C8 O2 N1 CONECT O2 1 C10 CONECT N1 3 C10 C35 H1 CONECT C35 4 N1 C36 C34 H35 CONECT C36 3 C35 O5 N3 CONECT O5 1 C36 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 N3 H311 H312 CONECT N3 3 C36 C31 ON2 CONECT ON2 2 N3 SI70 CONECT SI70 4 ON2 C27 C46 C47 CONECT C27 4SI70 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 C27 H301 H302 H303 CONECT C46 3SI70 C51 C52 CONECT C47 3SI70 C53 C57 CONECT C48 3 C49 C52 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT C52 3 C46 C48 H52 CONECT C53 3 C47 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C47 C56 H57 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN1 1 ON1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H39 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 N1 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET JH0 159 HETNAM JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PH HETNAM 2 JH0 ENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC A HETNAM 3 JH0 CID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZ HETNAM 4 JH0 EPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER FORMUL JH0 C58 H85 N5 O10 Si1 RESIDUE JH2 48 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 C17 CONECT C2 3 C1 C3 H2 CONECT O2 1 C1 CONECT C3 3 C2 C4 C14 CONECT O3 2 C10 C11 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C15 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O3 C9 C11 H10 CONECT C11 4 O3 C10 C12 C16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C3 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT C16 4 C11 H16 H16A H16B CONECT C17 4 O1 H17 H17A H17B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JH2 48 HETSYN JH2 JH II, Juvenile hormone II HETNAM JH2 methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]- HETNAM 2 JH2 3,7-dimethylnona-2,6-dienoate FORMUL JH2 C17 H28 O3 RESIDUE JH3 45 CONECT C1 3 O2 O1 C2 CONECT O2 1 C1 CONECT O1 2 C1 CM CONECT CM 4 O1 HM HMA HMB CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3' H3'A H3'B CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7' C8 CONECT C7' 4 C7 H7' H7'A H7'B CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 CA H9 H9A CONECT CA 4 C9 O3 CB HA CONECT O3 2 CA CB CONECT CB 4 CA O3 CB' CC CONECT CB' 4 CB HB' HB'A HB'B CONECT CC 4 CB HC HCA HCB CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3'B 1 C3' CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB' 1 CB' CONECT HB'A 1 CB' CONECT HB'B 1 CB' CONECT HC 1 CC CONECT HCA 1 CC CONECT HCB 1 CC END HET JH3 45 HETSYN JH3 JH III, juvenile hormone III HETNAM JH3 methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dim HETNAM 2 JH3 ethylnona-2,6-dienoate FORMUL JH3 C16 H26 O3 RESIDUE JHG 70 CONECT C1 4 C2 N3 C15 H1 CONECT C2 4 C1 C17 N18 H2 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 4 C8 F10 F11 F12 CONECT F10 1 C9 CONECT F11 1 C9 CONECT F12 1 C9 CONECT C13 3 C8 C14 H13 CONECT C14 3 C5 C13 H14 CONECT C15 4 C1 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 C2 N16 H17 H17A CONECT N18 3 C2 C19 S28 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT S28 4 N18 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 3 S28 C32 C39 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 N36 O37 CONECT N36 3 C35 HN36 HN3A CONECT O37 1 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C31 C38 H39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H38 1 C38 CONECT H39 1 C39 END HET JHG 70 HETNAM JHG 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benz HETNAM 2 JHG yl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide FORMUL JHG C28 H31 F3 N4 O3 S1 RESIDUE JHM 27 CONECT S 4 O6 O7 O8 O9 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 S C6 CONECT O7 1 S CONECT O8 2 S HO8 CONECT O9 1 S CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO8 1 O8 END HET JHM 27 HETNAM JHM 2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose FORMUL JHM C6 H12 O8 S1 RESIDUE JHZ 62 CONECT P 4 O1P O2P O5X OPP CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P2 CONECT C2 4 C1 C3 H2 H2A CONECT P2 4 O1 O3P O4P OPP CONECT C3 4 C2 N3 C4 C3M CONECT N3 3 C3 HN3 HN3A CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C1X 4 N11 C2X O4X H1X CONECT N11 3 C1X C21 C61 CONECT O1P 2 P HO1P CONECT C2X 4 C1X C3X H2X H2XA CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT O2P 1 P CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HO3X CONECT N31 3 C21 C41 HN31 CONECT C3M 4 C3 H3M H3MA H3MB CONECT O3P 2 P2 HO3P CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT O4P 1 P2 CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 P C5X CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H5A H5AA H5AB CONECT C61 3 N11 C51 H61 CONECT OPP 2 P P2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H1X 1 C1X xxCONECT HO1P 1 O1P CONECT H2X 1 C2X CONECT H2XA 1 C2X CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT HN31 1 N31 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M xxCONECT HO3P 1 O3P CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H61 1 C61 END HET JHZ 62 HETNAM JHZ (2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyra HETNAM 2 JHZ n-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4- HETNAM 3 JHZ dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl d HETNAM 4 JHZ ihydrogen diphosphate (non-preferred name) FORMUL JHZ C17 H27 N3 O13 P2 RESIDUE JI1 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT N1' 3 C2' C5' HN1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N8 H3' CONECT C4' 4 C3' C5' C7 H4' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT C7 4 C6 C4' H71 H72 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 HO12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 END HET JI1 40 HETSYN JI1 (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidi HETSYN 2 JI1 n-3'-ylamino}propan-1-ol HETNAM JI1 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3 HETNAM 2 JI1 -yl}amino)propan-1-ol FORMUL JI1 C13 H22 N4 O1 RESIDUE JI2 38 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 2 C6 C2 CONECT N1' 3 C2' C5' HN1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N8 H3' CONECT C4' 4 C3' C5' C7 H4' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT C7 4 C2 C4' H71 H72 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET JI2 38 HETSYN JI2 (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolid HETSYN 2 JI2 in-3'-yl}ethane-1,2-diamine HETNAM JI2 N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3- HETNAM 2 JI2 yl}ethane-1,2-diamine FORMUL JI2 C12 H21 N5 RESIDUE JI3 54 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL C24 CONECT CL 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C12 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 2 C6 C2 CONECT N1' 3 C2' C5' HN1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N8 H3' CONECT C4' 4 C3' C5' C7 H4' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT C7 4 C2 C4' H71 H72 CONECT C8 4 C4 H81 H82 H83 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 C26 N11 H121 H122 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 END HET JI3 54 HETNAM JI3 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRR HETNAM 2 JI3 OLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE FORMUL JI3 C20 H28 Cl1 N5 RESIDUE JI4 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N11 2 C21 C61 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET JI4 57 HETSYN JI4 N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)me HETSYN 2 JI4 thyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1, HETSYN 3 JI4 2-diamine tetrahydrochloride HETNAM JI4 N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 JI4 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 JI4 mine FORMUL JI4 C21 H30 F1 N5 RESIDUE JI5 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT N11 2 C21 C61 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET JI5 57 HETSYN JI5 N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth HETSYN 2 JI5 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2- HETSYN 3 JI5 diamine tetrahydrochloride HETNAM JI5 N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 JI5 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 JI5 mine FORMUL JI5 C21 H30 F1 N5 RESIDUE JI7 54 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT C7 4 C2 C4' H71 H72 CONECT C4' 4 C7 C3' C5' H4' CONECT C3' 4 C4' C2' N8 H3' CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C5' HN1' CONECT C5' 4 C4' N1' H5'1 H5'2 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C26 H121 H122 CONECT C26 3 C12 C25 C21 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 CL CONECT C21 3 C26 C22 H21 CONECT CL 1 C22 CONECT C8 4 C4 H81 H82 H83 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN1' 1 N1' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET JI7 54 HETSYN JI7 (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)met HETSYN 2 JI7 hyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-di HETSYN 3 JI7 amine HETNAM JI7 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 JI7 olidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine FORMUL JI7 C20 H28 Cl1 N5 RESIDUE JIM 19 CONECT OAA 2 CAB HOAA CONECT CAB 4 OAA CAC HAB HABA CONECT CAC 4 CAB CAD OAH HAC CONECT CAD 4 CAC OAE HAD HADA CONECT OAE 2 CAD CAF CONECT CAF 3 OAE OAG CAI CONECT OAG 1 CAF CONECT OAH 2 CAC HOAH CONECT CAI 4 CAF HAI HAIA HAIB CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI END HET JIM 19 HETSYN JIM (1R)-1-glycerol acetate HETNAM JIM (2R)-2,3-dihydroxypropyl acetate FORMUL JIM C5 H10 O4 RESIDUE JIN 44 CONECT C10 3 C09 C01 H10 CONECT C12 3 N11 O14 C09 CONECT C13 4 N11 H131 H132 H133 CONECT C15 3 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C09 C18 CONECT C20 3 C15 C19 CL5 CONECT C27 3 C28 C26 N08 CONECT C30 3 C31 F35 C29 CONECT C31 3 C30 C26 H31 CONECT C34 4 C29 H341 H342 H343 CONECT F35 1 C30 CONECT C29 3 C30 C34 C28 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C31 H26 CONECT N08 3 C27 C04 HN08 CONECT C04 3 N08 N03 N05 CONECT N03 2 C04 C02 CONECT C02 3 N03 C01 H02 CONECT N05 2 C04 C06 CONECT C06 3 N05 N11 C01 CONECT N11 3 C12 C13 C06 CONECT O14 1 C12 CONECT C09 3 C10 C12 C19 CONECT C01 3 C10 C02 C06 CONECT C18 3 C19 C17 CL4 CONECT C17 3 C16 C18 H17 CONECT CL4 1 C18 CONECT CL5 1 C20 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H28 1 C28 CONECT H26 1 C26 CONECT HN08 1 N08 CONECT H02 1 C02 CONECT H17 1 C17 END HET JIN 44 HETSYN JIN PD180970 HETNAM JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMIN HETNAM 2 JIN O]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL JIN C21 H15 Cl2 F1 N4 O1 RESIDUE JJ3 46 CONECT C1 3 C2 C16 O27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 O5 C15 CONECT O5 2 C4 C6 CONECT C6 4 O5 C8 C17 H6 CONECT C8 4 C6 C10 C13 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 C15 H13 CONECT C15 3 C4 C13 C16 CONECT C16 3 C1 C15 H16 CONECT C17 3 C6 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C22 CONECT O21 2 C20 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 4 C3 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C1 H27 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H27 1 O27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET JJ3 46 HETNAM JJ3 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2, HETNAM 2 JJ3 3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL FORMUL JJ3 C20 H22 O4 RESIDUE JJJ 25 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O7 SG CONECT O7 1 C7 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C7 CB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET JJJ 25 HETNAM JJJ S-(pyridin-3-ylcarbonyl)-L-cysteine FORMUL JJJ C9 H10 N2 O3 S1 RESIDUE JJK 27 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 SG H7 CONECT O7 2 C7 HO7 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C7 CB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET JJK 27 HETNAM JJK S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine FORMUL JJK C9 H12 N2 O3 S1 RESIDUE JJL 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O15 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 SG H7 CONECT O7 2 C7 HO7 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C7 CB CONECT O15 2 C5 C16 CONECT C16 4 O15 H16 H16A H16B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HXT 1 OXT END HET JJL 31 HETNAM JJL S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine FORMUL JJL C10 H14 N2 O4 S1 RESIDUE JJZ 51 CONECT CAA 3 CAB CAG HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAI HAC CONECT OAD 1 CAK CONECT OAE 1 CAN CONECT CLAF 1 CAG CONECT CAG 3 CAA CLAF CAH CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAC CAH NAJ CONECT NAJ 3 CAI CAK HNAJ CONECT CAK 3 OAD NAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 OAE CAM NAO CONECT NAO 3 CAN NAP HNAO CONECT NAP 2 NAO CAQ CONECT CAQ 3 NAP CAU HAQ CONECT CAR 3 CAS CAY HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU CBA CONECT CAU 3 CAQ CAT CAV CONECT CAV 3 CAU CAW CBC CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CBE HAX CONECT CAY 3 CAR CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAT CAZ CBB CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CAV CBB CBD CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CAX CBD HBE CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAO 1 NAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HBE 1 CBE END HET JJZ 51 HETNAM JJZ 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorop HETNAM 2 JJZ henyl)-4-oxobutanamide FORMUL JJZ C25 H20 Cl1 N3 O2 RESIDUE JK1 61 CONECT O1 1 C17 CONECT N2 3 C17 C19 HN2 CONECT C3 4 O5 H3 H3A H3B CONECT O4 2 C25 C2 CONECT C5 3 C8 C4 H5 CONECT C6 3 C4 C9 H6 CONECT C7 3 C10 C11 H7 CONECT C8 3 C5 C19 H8 CONECT C10 3 C7 C22 H10 CONECT C11 3 C7 C23 H11 CONECT C15 3 C20 C25 H15 CONECT C16 3 N5 C21 H16 CONECT C17 3 O1 N2 N3 CONECT C18 3 C22 O2 N4 CONECT C19 3 N2 C8 C9 CONECT C20 3 C15 N4 C14 CONECT C22 3 C10 C18 C13 CONECT C23 3 C11 N5 C13 CONECT C24 3 C26 O3 C14 CONECT C25 3 O4 C15 C26 CONECT C26 3 C24 C25 O5 CONECT C1 4 O3 H1 H1A H1B CONECT N1 2 N5 C12 CONECT C2 4 O4 H2 H2A H2B CONECT O2 1 C18 CONECT N3 3 C17 C21 HN3 CONECT O3 2 C24 C1 CONECT C4 3 C5 C6 H4 CONECT N4 3 C18 C20 HN4 CONECT N5 3 C16 C23 N1 CONECT O5 2 C3 C26 CONECT C9 3 C6 C19 H9 CONECT C12 3 N1 C21 H12 CONECT C13 3 C22 C23 H13 CONECT C14 3 C20 C24 H14 CONECT C21 3 C16 N3 C12 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET JK1 61 HETSYN JK1 3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimeth HETSYN 2 JK1 oxyphenyl)benzamide HETNAM JK1 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5 HETNAM 2 JK1 -trimethoxyphenyl)benzamide FORMUL JK1 C26 H25 N5 O5 RESIDUE JK2 63 CONECT C12 3 C36 C11 H12 CONECT C13 3 C35 N19 H13 CONECT C14 3 C27 C32 H14 CONECT C16 3 C30 C29 H16 CONECT C18 3 C29 O22 N20 CONECT C26 3 N21 C11 C17 CONECT C27 3 C14 N20 C15 CONECT C31 3 C28 C10 N21 CONECT C35 3 C13 C36 C17 CONECT C36 3 C12 C35 N37 CONECT F38 1 C28 CONECT C28 3 C31 F38 C07 CONECT C07 3 C28 C04 H07 CONECT C04 3 C07 C05 H04 CONECT C10 3 C31 C05 H10 CONECT C05 3 C04 C10 H05 CONECT N21 3 C26 C31 HN21 CONECT C11 3 C12 C26 H11 CONECT C17 3 C26 C35 H17 CONECT N37 3 C36 N19 C30 CONECT N19 2 C13 N37 CONECT C30 3 C16 N37 C09 CONECT C09 3 C30 C06 H09 CONECT C06 3 C09 C08 H06 CONECT C29 3 C16 C18 C08 CONECT C08 3 C06 C29 H08 CONECT O22 1 C18 CONECT N20 3 C18 C27 HN20 CONECT C15 3 C27 C33 H15 CONECT C33 3 C15 O24 C34 CONECT O24 2 C33 C02 CONECT C02 4 O24 H02 H02A H02B CONECT C34 3 C33 O25 C32 CONECT O25 2 C34 C03 CONECT C03 4 O25 H03 H03A H03B CONECT C32 3 C14 C34 O23 CONECT O23 2 C32 C01 CONECT C01 4 O23 H01 H01A H01B CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H05 1 C05 CONECT HN21 1 N21 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H09 1 C09 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HN20 1 N20 CONECT H15 1 C15 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H02B 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 END HET JK2 63 HETNAM JK2 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5- HETNAM 2 JK2 trimethoxyphenyl)benzamide FORMUL JK2 C29 H25 F1 N4 O4 RESIDUE JK3 42 CONECT CL15 1 C14 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 O05 BR04 CONECT O05 2 C03 C06 CONECT C06 3 C01 O05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 HN09 CONECT C10 3 N09 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3CL15 C13 C16 CONECT C16 3 C10 C14 N17 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 N22 H19 H19A CONECT C20 4 N17 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C19 C21 C23 CONECT C23 4 N22 C24 H23 H23A CONECT C24 2 C23 C25 CONECT C25 2 C24 H25 CONECT BR04 1 C03 CONECT H01 1 C01 CONECT H02 1 C02 CONECT HN09 1 N09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 END HET JK3 42 HETNAM JK3 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)ph HETNAM 2 JK3 enyl)furan-2-carboxamide FORMUL JK3 C18 H17 Br1 Cl1 N3 O2 RESIDUE JK4 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 F22 C23 CONECT F22 1 C22 CONECT C23 3 C22 F23 C24 CONECT F23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET JK4 56 HETNAM JK4 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroe HETNAM 2 JK4 thyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyrid HETNAM 3 JK4 in-2-amine FORMUL JK4 C21 H26 F4 N4 O1 RESIDUE JK5 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F23 C24 CONECT F23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET JK5 56 HETNAM JK5 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difl HETNAM 2 JK5 uoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methyl HETNAM 3 JK5 pyridin-2-amine FORMUL JK5 C21 H26 Cl1 F3 N4 O1 RESIDUE JKE 16 CONECT SD 2 CE1 HSD CONECT CG 3 CZ OD1 OD2 CONECT CZ 3 CG CE1 CE2 CONECT CD1 3 CE1 CG1 HD1 CONECT OD1 1 CG CONECT CD2 3 CE2 CG1 HD2 CONECT OD2 2 CG H6 CONECT CE1 3 SD CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT CG1 3 CD1 CD2 HG1 CONECT HSD 1 SD CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HG1 1 CG1 CONECT H6 1 OD2 END HET JKE 16 HETNAM JKE 2-sulfanylbenzoic acid FORMUL JKE C7 H6 O2 S1 RESIDUE JKF 58 CONECT CAA 4 OAV HAA HAAA HAAB CONECT CAB 4 NBH HAB HABA HABB CONECT CAC 4 NBI HAC HACA HACB CONECT OAD 1 CBE CONECT FAE 1 CAX CONECT FAF 1 CAY CONECT CLAG 1 CAW CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAX HAI CONECT CAJ 3 CAH CAY HAJ CONECT CAK 3 CAM CAW HAK CONECT CAL 3 CAN CAW HAL CONECT CAM 3 CAK CAZ HAM CONECT CAN 3 CAL CAZ HAN CONECT CAO 3 CAQ CBA HAO CONECT CAP 3 NAU CBD HAP CONECT CAQ 3 CAO CBG HAQ CONECT CAR 3 NAU NBH HAR CONECT CAS 3 CBB CBE HAS CONECT CAT 3 CBA CBF HAT CONECT NAU 2 CAP CAR CONECT OAV 2 CAA CBJ CONECT CAW 3CLAG CAK CAL CONECT CAX 3 FAE CAI CBC CONECT CAY 3 FAF CAJ CBC CONECT CAZ 3 CAM CAN CBJ CONECT CBA 3 CAO CAT CBJ CONECT CBB 3 CAS CBC CBF CONECT CBC 3 CAX CAY CBB CONECT CBD 3 CAP NBH CBJ CONECT CBE 3 OAD CAS NBI CONECT CBF 3 CAT CBB CBG CONECT CBG 3 CAQ CBF NBI CONECT NBH 3 CAB CAR CBD CONECT NBI 3 CAC CBE CBG CONECT CBJ 4 OAV CAZ CBA CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET JKF 58 HETNAM JKF 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5 HETNAM 2 JKF -yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1 HETNAM 3 JKF H)-one FORMUL JKF C28 H22 Cl1 F2 N3 O2 RESIDUE JKK 27 CONECT CAE 3 CAF CAG H1 CONECT CAF 3 CAE CAM H2 CONECT CAG 3 CAE CAN H3 CONECT CAH 3 CAM CAN H4 CONECT CAI 4 CAJ NAL H5 H6 CONECT CAJ 4 CAI SAO H7 H8 CONECT CAK 4 CAN NAL H9 H10 CONECT CAM 3 CAF CAH CL CONECT CAN 3 CAG CAH CAK CONECT NAL 3 CAI CAK H11 CONECT OAA 1 SAO CONECT OAB 2 SAO H12 CONECT OAC 1 SAO CONECT SAO 4 CAJ OAA OAB OAC CONECT CL 1 CAM CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 NAL CONECT H12 1 OAB END HET JKK 27 HETNAM JKK 2-[(3-chlorobenzyl)amino]ethanesulfonic acid FORMUL JKK C9 H12 Cl1 N1 O3 S1 RESIDUE JKM 31 CONECT P 4 O2' O20 O2P O3P CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 P C2' CONECT O20 2 P C3' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O20 C4' H3' CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HN3 1 N3 END HET JKM 31 HETSYN JKM Uridine 2',3'-cyclophosphate HETNAM JKM 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxi HETNAM 2 JKM dotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimi HETNAM 3 JKM dine-2,4(1H,3H)-dione FORMUL JKM C9 H11 N2 O8 P1 RESIDUE JKT 81 CONECT C14 4 C15 C12 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C22 3 C17 C21 H22 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C12 3 C14 O13 N11 CONECT O13 1 C12 CONECT N11 3 C12 C23 C10 CONECT C23 4 N11 C24 H231 H232 CONECT C10 4 N11 C8 C25 H10 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C23 C25 N26 H24 CONECT N26 3 C24 N27 C30 CONECT N27 2 N26 N28 CONECT N28 2 N27 C29 CONECT C30 3 N26 C29 H30 CONECT C29 3 N28 C30 C31 CONECT C31 4 C29 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT O34 1 C33 CONECT C33 3 N32 O34 O35 CONECT O35 2 C33 C36 CONECT C36 4 O35 C39 C37 C38 CONECT C39 4 C36 H391 H392 H393 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT N7 3 C8 C3 C6 CONECT C3 4 N7 C1 C4 H3 CONECT C1 4 C3 N2 OXT H1C CONECT N2 3 C1 H21N H22N CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 N7 C5 H61C H62C CONECT OXT 2 C1 HOXT CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H10 1 C10 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HOXT 1 OXT CONECT H1C 1 C1 END HET JKT 81 HETNAM JKT tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)me HETNAM 2 JKT thyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrro HETNAM 3 JKT lidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate FORMUL JKT C28 H41 N7 O5 RESIDUE JKZ 22 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 C20 CONECT C7 3 C6 N8 C14 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O12 CONECT C10 3 C5 C9 H10 CONECT O12 1 C9 CONECT C14 4 C7 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C6 C17 H20 H20A CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 END HET JKZ 22 HETNAM JKZ 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b] HETNAM 2 JKZ pyridin-2-one FORMUL JKZ C9 H8 F3 N1 O1 RESIDUE JLJ 41 CONECT C11 3 N12 N16 N19 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 O17 CONECT C14 3 C13 C15 H1 CONECT C15 3 C14 N16 H2 CONECT N16 2 C11 C15 CONECT O17 2 C13 C18 CONECT C18 4 O17 H3 H4 H5 CONECT N19 3 C11 C23 H6 CONECT C20 3 C21 C25 C28 CONECT C21 3 C20 C22 O26 CONECT C22 3 C21 C23 H7 CONECT C23 3 N19 C22 C24 CONECT C24 3 C23 C25 H8 CONECT C25 3 C20 C24 H9 CONECT O26 2 C21 C41 CONECT N27 1 C28 CONECT C28 2 C20 N27 CONECT C41 4 O26 C42 H10 H11 CONECT C42 3 C41 C43 H12 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H13 H14 H15 CONECT C45 4 C43 H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 N19 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C25 CONECT H10 1 C41 CONECT H11 1 C41 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 C44 CONECT H16 1 C45 CONECT H17 1 C45 CONECT H18 1 C45 END HET JLJ 41 HETNAM JLJ 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en HETNAM 2 JLJ -1-yl)oxy]benzonitrile FORMUL JLJ C17 H18 N4 O2 RESIDUE JLN 38 CONECT P 4 O3P O1P O5' O2P CONECT O3P 1 P CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT O2P 2 P H2P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 N5 C4 CONECT N5 3 C5 C7 H5 CONECT C7 3 N5 O7 H7 CONECT O7 1 C7 CONECT C6 3 O6B C4 O6A CONECT O6B 2 C6 H6B CONECT C4 3 C5 C6 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O6A 1 C6 CONECT O3' 2 C3' H3O xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H6B 1 O6B CONECT HA 1 O2' xxCONECT H2P 1 O2P CONECT H3O 1 O3' END HET JLN 38 HETNAM JLN 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)- HETNAM 2 JLN 1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL JLN C10 H14 N3 O10 P1 RESIDUE JLS 151 CONECT CAA 3 CAB OAA N2 CONECT CAB 4 CAA CAC H1 H2 CONECT CAC 4 CAB CAD H3 H4 CONECT CAD 4 CAC CAE H5 H6 CONECT CAE 4 CAD CAF H7 H8 CONECT CAF 4 CAE CAG H9 H10 CONECT CAG 4 CAF CAH H11 H12 CONECT CAH 4 CAG CAI H13 H14 CONECT CAI 4 CAH CAJ H15 H16 CONECT CAJ 4 CAI CAK H17 H18 CONECT CAK 4 CAJ CAL H19 H20 CONECT CAL 4 CAK CAM H21 H22 CONECT CAM 4 CAL CAN H23 H24 CONECT CAN 4 CAM CAO H25 H26 CONECT CAO 3 CAN CAP H27 CONECT CAP 3 CAO CAQ H28 CONECT CAQ 4 CAP CAR H29 H30 CONECT CAR 4 CAQ CAS H31 H32 CONECT CAS 4 CAR CAT H33 H34 CONECT CAT 4 CAS CAU H35 H36 CONECT CAU 4 CAT CAV H37 H38 CONECT CAV 4 CAU CAW H39 H40 CONECT CAW 4 CAV CAX H41 H42 CONECT CAX 4 CAW H43 H44 H45 CONECT OAA 1 CAA CONECT C1 4 O1A C2 H46 H47 CONECT C1A 4 O1A C2A O5A H48 CONECT O1A 2 C1 C1A CONECT C2 4 C1 N2 C3 H49 CONECT C2A 4 C1A O2A C3A H50 CONECT N2 3 CAA C2 H51 CONECT O2A 2 C2A H52 CONECT C3 4 C2 O3 C4 H53 CONECT C3A 4 C2A O3A C4A H54 CONECT O3 2 C3 H55 CONECT O3A 2 C3A H56 CONECT C4 4 C3 O4 C5 H57 CONECT C4A 4 C3A O4A C5M H58 CONECT O4 2 C4 H59 CONECT O4A 2 C4A H60 CONECT C5 4 C4 C6 H61 H62 CONECT C5M 4 C4A C6A O5A H63 CONECT O6A 2 C6A H64 CONECT C6 4 C5 C7 H65 H66 CONECT C6A 4 C5M O6A H67 H68 CONECT O5A 2 C1A C5M CONECT C7 4 C6 C8 H69 H70 CONECT C8 4 C7 C9 H71 H72 CONECT C9 4 C8 C10 H73 H74 CONECT C10 4 C9 C11 H75 H76 CONECT C11 4 C10 C12 H77 H78 CONECT C12 4 C11 C13 H79 H80 CONECT C13 4 C12 C14 H81 H82 CONECT C14 4 C13 C15 H83 H84 CONECT C15 4 C14 C16 H85 H86 CONECT C16 4 C15 C17 H87 H88 CONECT C17 4 C16 C18 H89 H90 CONECT C18 4 C17 H91 H92 H93 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAE CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAH CONECT H14 1 CAH CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAJ CONECT H18 1 CAJ CONECT H19 1 CAK CONECT H20 1 CAK CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAN CONECT H26 1 CAN CONECT H27 1 CAO CONECT H28 1 CAP CONECT H29 1 CAQ CONECT H30 1 CAQ CONECT H31 1 CAR CONECT H32 1 CAR CONECT H33 1 CAS CONECT H34 1 CAS CONECT H35 1 CAT CONECT H36 1 CAT CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAV CONECT H40 1 CAV CONECT H41 1 CAW CONECT H42 1 CAW CONECT H43 1 CAX CONECT H44 1 CAX CONECT H45 1 CAX CONECT H46 1 C1 CONECT H47 1 C1 CONECT H48 1 C1A CONECT H49 1 C2 CONECT H50 1 C2A CONECT H51 1 N2 CONECT H52 1 O2A CONECT H53 1 C3 CONECT H54 1 C3A CONECT H55 1 O3 CONECT H56 1 O3A CONECT H57 1 C4 CONECT H58 1 C4A CONECT H59 1 O4 CONECT H60 1 O4A CONECT H61 1 C5 CONECT H62 1 C5 CONECT H63 1 C5M CONECT H64 1 O6A CONECT H65 1 C6 CONECT H66 1 C6 CONECT H67 1 C6A CONECT H68 1 C6A CONECT H69 1 C7 CONECT H70 1 C7 CONECT H71 1 C8 CONECT H72 1 C8 CONECT H73 1 C9 CONECT H74 1 C9 CONECT H75 1 C10 CONECT H76 1 C10 CONECT H77 1 C11 CONECT H78 1 C11 CONECT H79 1 C12 CONECT H80 1 C12 CONECT H81 1 C13 CONECT H82 1 C13 CONECT H83 1 C14 CONECT H84 1 C14 CONECT H85 1 C15 CONECT H86 1 C15 CONECT H87 1 C16 CONECT H88 1 C16 CONECT H89 1 C17 CONECT H90 1 C17 CONECT H91 1 C18 CONECT H92 1 C18 CONECT H93 1 C18 END HET JLS 151 HETSYN JLS PBS-44 HETNAM JLS (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4 HETNAM 2 JLS -dihydroxyoctadecan-2-yl]tetracos-15-enamide FORMUL JLS C48 H93 N1 O9 RESIDUE JLZ 20 CONECT F1 1 C2 CONECT C2 3 F1 C3 C9 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C9 C11 CONECT C9 3 C2 C8 H9 CONECT C11 3 C8 N12 N14 CONECT N12 2 C11 HN12 CONECT N14 3 C11 HN14 HN1A CONECT C17 4 C3 H17 H17A H17B CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JLZ 20 HETNAM JLZ 3-fluoro-4-methylbenzenecarboximidamide FORMUL JLZ C8 H9 F1 N2 RESIDUE JM1 43 CONECT F29 1 C20 CONECT C20 3 F29 C21 C19 CONECT C21 3 C20 C29 H21 CONECT C29 3 C21 C4 C12 CONECT C4 3 C29 C8 C3 CONECT C8 3 C4 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C19 3 C20 N18 H19 CONECT N18 3 C19 RU12 C12 CONECT C11 2RU12 O10 CONECT O10 1 C11 CONECT C17 4RU12 C16 C13 H17 CONECT C16 4RU12 C17 C15 H16 CONECT C15 4RU12 C16 C14 H15 CONECT C14 4RU12 C15 C13 H14 CONECT C13 4RU12 C17 C14 H13 CONECT N22 3RU12 C31 C23 CONECT C31 3 N22 C12 C30 CONECT C12 3 C29 N18 C31 CONECT C30 3 C31 C3 C24 CONECT C3 3 C4 C5 C30 CONECT C24 3 C30 C23 C25 CONECT C23 3 N22 C24 C28 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT H21 1 C21 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET JM1 43 HETNAM JM1 FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COM HETNAM 2 JM1 PLEX FORMUL JM1 C23 H12 F1 N3 O3 Ru1 1+ RESIDUE JM2 31 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 4 S3 H4 H4A H4B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD H16 CONECT NE 3 C1 CD H17 CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 CONECT H16 1 CD CONECT H17 1 NE END HET JM2 31 HETNAM JM2 N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine FORMUL JM2 C8 H17 N3 O2 S1 RESIDUE JM4 40 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 S4 H3 H3A CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C7 H5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C5 H7 H7A H7B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C1 CD HNE CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 2 C HOA1 CONECT OA2 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA1 1 OA1 END HET JM4 40 HETNAM JM4 N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornit HETNAM 2 JM4 hine FORMUL JM4 C11 H23 N3 O2 S1 RESIDUE JM5 37 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD H20 CONECT NE 3 C1 CD H21 CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 CONECT H20 1 CD CONECT H21 1 NE END HET JM5 37 HETNAM JM5 N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine FORMUL JM5 C10 H21 N3 O2 S1 RESIDUE JM6 37 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 S5 H4 H4A CONECT S5 2 C4 C6 CONECT C6 4 S5 H6 H6A H6B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C1 CD HNE CONECT CG 4 CB CD HG HGA CONECT OA1 2 C HOA1 CONECT OA2 1 C CONECT NH1 2 C1 HNH1 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HOA1 1 OA1 CONECT HNH1 1 NH1 END HET JM6 37 HETNAM JM6 N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine FORMUL JM6 C10 H21 N3 O2 S1 RESIDUE JM7 34 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C1 CD HNE CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 END HET JM7 34 HETNAM JM7 N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine FORMUL JM7 C9 H19 N3 O2 S1 RESIDUE JM8 37 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 S4 H3 H3A CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD H20 CONECT NE 3 C1 CD H21 CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 CONECT H20 1 CD CONECT H21 1 NE END HET JM8 37 HETNAM JM8 N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine FORMUL JM8 C10 H21 N3 O2 S1 RESIDUE JMP 39 CONECT N 3 C8 C9 HN CONECT C1 3 C2 O3 O4 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT O3 2 C1 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 1 C1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O1 C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O2 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT HN 1 N CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JMP 39 HETSYN JMP N-(3-Isopropoxy-phenyl)-phthalamicacid HETNAM JMP 2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid FORMUL JMP C17 H17 N1 O4 RESIDUE JMQ 36 CONECT C1 4 C9 N4' H1 H1A CONECT C2 3 N1 N3 H2 CONECT C8 3 C9 N7 H8 CONECT C9 3 C1 C8 C4 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C2 C6 H11 CONECT N3 2 C2 C4 CONECT C4 3 C9 N3 C5 CONECT C5 3 C6 C4 N7 CONECT N7 3 C8 C5 HN7 CONECT N4' 3 C1 C1' C4' CONECT C1' 4 N4' C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 N4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H11 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET JMQ 36 HETNAM JMQ 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidi HETNAM 2 JMQ n-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one FORMUL JMQ C12 H16 N4 O4 RESIDUE JMS 30 CONECT OXT 2 C7 H1 CONECT C7 3 OXT OH C1 CONECT OH 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 N CONECT N 3 C2 C1B H6 CONECT C1B 3 N C2B C6B CONECT C2B 3 C1B CL1 C3B CONECT CL1 1 C2B CONECT C3B 3 C2B C7B C4B CONECT C7B 4 C3B H7 H8 H9 CONECT C4B 3 C3B C5B H10 CONECT C5B 3 C4B C6B H11 CONECT C6B 3 C1B C5B CL2 CONECT CL2 1 C6B CONECT H1 1 OXT CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 N CONECT H7 1 C7B CONECT H8 1 C7B CONECT H9 1 C7B CONECT H10 1 C4B CONECT H11 1 C5B END HET JMS 30 HETSYN JMS meclofenamic acid HETNAM JMS 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid FORMUL JMS C14 H11 Cl2 N1 O2 RESIDUE JMZ 27 CONECT C4 3 C3 N15 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C8 C1 CONECT C7 3 C10 C2 C9 CONECT C8 3 C6 C3 N16 CONECT C10 3 C7 N12 N17 CONECT N12 3 C10 HN12 HN1A CONECT C1 3 C6 C2 H1 CONECT C2 3 C7 C1 H2 CONECT C3 3 C4 C8 H3 CONECT C9 3 C5 C7 N14 CONECT C11 3 N13 N15 N16 CONECT N13 3 C11 HN13 HN1B CONECT N14 3 C9 N17 HN14 CONECT N15 2 C4 C11 CONECT N16 2 C8 C11 CONECT N17 2 C10 N14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN1B 1 N13 CONECT HN14 1 N14 END HET JMZ 27 HETNAM JMZ 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine FORMUL JMZ C11 H10 N6 RESIDUE JN3 68 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 HO26 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO26 1 O26 END HET JN3 68 HETSYN JN3 (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLA HETSYN 2 JN3 N-24-OIC ACID HETNAM JN3 CHENODEOXYCHOLIC ACID FORMUL JN3 C24 H40 O4 RESIDUE JN4 50 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 C5 S12 CONECT C5 3 C4 C6 C14 CONECT C6 4 C1 C5 H6 H6A CONECT C7 3 N2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT S12 2 C4 C13 CONECT C13 3 S12 C14 N20 CONECT C14 3 C5 C13 C15 CONECT C15 3 C14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT O19 1 C15 CONECT N20 3 C13 C21 HN20 CONECT C21 3 N20 C22 O29 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C28 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C24 C27 H28 CONECT O29 1 C21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET JN4 50 HETNAM JN4 ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4, HETNAM 2 JN4 5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate FORMUL JN4 C21 H21 N3 O4 S1 RESIDUE JN5 43 CONECT C1W 3 C1X C1V H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 C1X N1Z H1Y CONECT N1Z 2 C1Y C2A CONECT C2A 3 N1Z C1V H2A CONECT C1V 3 C1W C2A C1U CONECT C1U 4 C1V C1T H1U H1UA CONECT C1T 4 C1U N1S H1T H1TA CONECT N1S 3 C1T C2 HN1S CONECT C2 3 N1S N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 N3 C5 C1J CONECT C1J 4 C4 C1K C1I H1J CONECT C1K 2 C1J N1L CONECT N1L 1 C1K CONECT C1I 3 C1J N1G S1H CONECT N1G 2 C1I C1E CONECT C1E 3 N1G C1C C1F CONECT C1C 3 C1E C1A H1C CONECT C1A 3 C1C C1B H1A CONECT C1B 3 C1A C1D H1B CONECT C1D 3 C1B C1F H1D CONECT C1F 3 C1E C1D S1H CONECT S1H 2 C1I C1F CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y CONECT H2A 1 C2A CONECT H1U 1 C1U CONECT H1UA 1 C1U CONECT H1T 1 C1T CONECT H1TA 1 C1T CONECT HN1S 1 N1S CONECT H6 1 C6 CONECT H5 1 C5 CONECT H1J 1 C1J CONECT H1C 1 C1C CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1D 1 C1D END HET JN5 43 HETNAM JN5 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amin HETNAM 2 JN5 o]pyrimidin-4-yl}ethanenitrile FORMUL JN5 C20 H16 N6 S1 RESIDUE JN7 55 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C10 CONECT C4 4 N3 C5 H4 H4A CONECT C5 3 C4 C6 S7 CONECT C6 3 C1 C5 C9 CONECT S7 2 C5 C8 CONECT C8 3 S7 C9 N16 CONECT C9 3 C6 C8 C15 CONECT C10 3 N3 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT C13 3 O12 C14 H13 CONECT C14 3 C13 H14 H14A CONECT C15 3 C9 O25 O26 CONECT N16 3 C8 C17 HN16 CONECT C17 3 N16 C18 O24 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 S20 C23 CONECT S20 2 C19 C21 CONECT C21 3 S20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT O24 1 C17 CONECT O25 2 C15 C27 CONECT O26 1 C15 CONECT C27 4 O25 C28 C31 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C27 C30 H31 H31A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET JN7 55 HETNAM JN7 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]- HETNAM 2 JN7 4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate FORMUL JN7 C22 H24 N2 O5 S2 RESIDUE JN8 58 CONECT C1 3 C2 C5 C9 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 S4 N10 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C6 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C24 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C1 C8 H9 H9A CONECT N10 3 C3 C11 HN10 CONECT C11 3 N10 C12 O18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 S17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S17 H16 CONECT S17 2 C13 C16 CONECT O18 1 C11 CONECT C19 3 C2 O20 O31 CONECT O20 2 C19 C27 CONECT C24 3 N7 N28 O29 CONECT C27 4 O20 C28 C31 H27 CONECT C28 4 C27 C29 H28 H28A CONECT N28 3 C24 C33 HN28 CONECT C29 4 C28 C30 H29 H29A CONECT O29 1 C24 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C27 C30 H31 H31A CONECT O31 1 C19 CONECT C32 4 C33 H32 H32A H32B CONECT C33 4 N28 C32 H33 H33A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 END HET JN8 58 HETNAM JN8 cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl) HETNAM 2 JN8 amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbox HETNAM 3 JN8 ylate FORMUL JN8 C22 H27 N3 O4 S2 RESIDUE JNF 44 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C18 CONECT C03 3 N02 N04 N17 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C15 CONECT C06 3 C05 N07 C14 CONECT N07 3 C06 C08 C12 CONECT C08 3 N07 C09 N13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N07 C11 H12 CONECT N13 2 C08 C14 CONECT C14 3 C06 N13 H14 CONECT C15 3 C05 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C03 C16 CONECT C18 4 N02 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET JNF 44 HETNAM JNF N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrim HETNAM 2 JNF idin-2-amine FORMUL JNF C18 H21 N5 RESIDUE JNH 49 CONECT N1 3 C1 C4 C5 CONECT C1 4 N1 C2 C20 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 N1 C6 O1 CONECT C6 4 C5 N2 C7 H6 CONECT O1 1 C5 CONECT N2 3 C6 HN21 HN22 CONECT C7 4 C6 C11 H71 H72 CONECT C8 3 C9 C13 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C1 N3 H201 H202 CONECT N3 3 C20 HN31 HN32 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET JNH 49 HETNAM JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2 HETNAM 2 JNH -(S)-CARBONITRILE FORMUL JNH C20 H25 N3 O1 RESIDUE JNJ 61 CONECT C1 3 C2 C20 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT N6 3 C20 HN61 HN62 CONECT C7 3 C2 N2 C6 CONECT C8 3 C9 C13 N3 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 F2 CONECT C11 3 C10 C12 C5 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N3 N4 C17 CONECT C15 3 C16 N4 H15 CONECT C16 3 C15 N3 H16 CONECT C19 4 N5 H191 H192 H193 CONECT C20 3 C1 N6 O1 CONECT C21 3 C22 C27 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C27 3 C21 N7 N8 CONECT N1 2 C1 N2 CONECT N2 3 C7 N1 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C11 C4 C6 CONECT C6 3 C7 C5 F1 CONECT F1 1 C6 CONECT F2 1 C10 CONECT N3 3 C8 C14 C16 CONECT N4 2 C14 C15 CONECT C17 4 C14 N5 H171 H172 CONECT N5 3 C19 C17 C18 CONECT C18 4 N5 H181 H182 H183 CONECT O1 1 C20 CONECT C23 3 C22 C24 N2 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 O2 CONECT O2 2 C26 N7 CONECT N7 2 C27 O2 CONECT N8 3 C27 HN81 HN82 CONECT H3 1 C3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET JNJ 61 HETSYN JNJ 1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminom HETSYN 2 JNJ ethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazol HETSYN 3 JNJ e-3-carboxylic Acid Amide HETNAM JNJ 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylami HETNAM 2 JNJ no)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1 HETNAM 3 JNJ H-indazole-3-carboxamide FORMUL JNJ C27 H22 F2 N8 O2 RESIDUE JNK 56 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 C3 N11 N12 CONECT C8 3 C4 N12 H8 CONECT C9 3 C5 N13 N14 CONECT C10 3 C6 N14 H10 CONECT N11 3 C7 C15 H11 CONECT N12 2 C7 C8 CONECT N13 3 C9 C16 H13 CONECT N14 2 C9 C10 CONECT C15 3 N11 C17 C18 CONECT C16 3 N13 C19 O20 CONECT C17 3 C15 C21 H17 CONECT C18 3 C15 C22 H18 CONECT C19 4 C16 C23 C24 H19 CONECT O20 1 C16 CONECT C21 3 C17 C25 H21 CONECT C22 3 C18 C25 H22 CONECT C23 4 C19 C26 H231 H232 CONECT C24 4 C19 C27 H241 H242 CONECT C25 3 C21 C22 F31 CONECT C26 4 C23 C28 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C26 C27 O29 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT F31 1 C25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET JNK 56 HETSYN JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHEN HETSYN 2 JNK YLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE HETNAM JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-ME HETNAM 2 JNK THOXYCYCLOHEXANECARBOXAMIDE FORMUL JNK C24 H25 F1 N4 O2 RESIDUE JNO 50 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 HN02 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 H05 H05A CONECT N06 3 C05 C07 C11 CONECT C07 4 N06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 N12 H09 CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 N06 C10 H11 H11A CONECT N12 3 C09 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C13 C17 CONECT C19 3 C15 N20 C27 CONECT N20 3 C19 C21 C25 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N20 C24 N26 CONECT N26 2 C25 C27 CONECT C27 3 C19 N26 H27 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN02 1 N02 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 END HET JNO 50 HETNAM JNO 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino HETNAM 2 JNO ]piperidin-1-yl}-N-methylacetamide FORMUL JNO C19 H23 N7 O1 RESIDUE JNZ 17 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H9 CONECT C6 3 C7 C5 H6 CONECT C10 3 C9 C5 C2 CONECT C5 3 C6 C10 N4 CONECT C2 3 C10 N3 N1 CONECT N3 2 C2 N4 CONECT N4 3 C5 N3 HN4 CONECT N1 3 C2 HN1 HN1A CONECT H8 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET JNZ 17 HETNAM JNZ 1H-indazol-3-amine FORMUL JNZ C7 H7 N3 RESIDUE JOS 127 CONECT C9 4 C10 C8 O3 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O2 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O6 H3 CONECT C17 3 C18 O6 O7 CONECT C18 4 C17 H181 H182 H183 CONECT C4 4 C3 C5 O5 H4 CONECT C19 4 O5 H191 H192 H193 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C5 C20 C7 H6 CONECT C20 4 C6 C21 H201 H202 CONECT C21 3 C20 O4 H21 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C22 H8 CONECT C22 4 C8 H221 H222 H223 CONECT O3 2 C9 HO3 CONECT O2 2 C15 C1 CONECT O1 1 C1 CONECT O6 2 C3 C17 CONECT O7 1 C17 CONECT O5 2 C4 C19 CONECT O4 1 C21 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A N3A H3A CONECT C4A 4 C3A C5A O1B H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O1B 2 C4A C1B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT C1C 3 O4B C2C O1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C C5C H3C CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT C5C 4 C3C H5C1 H5C2 H5C3 CONECT O1C 1 C1C CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO2A 1 O2A CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A END HET JOS 127 HETSYN JOS JOSAMYCIN HETNAM JOS (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R, HETNAM 2 JOS 10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,1 HETNAM 3 JOS 6-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-D HETNAM 4 JOS IEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRA HETNAM 5 JOS HYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYD HETNAM 6 JOS RO-2H-PYRAN-3-YL 3-METHYLBUTANOATE FORMUL JOS C42 H69 N1 O15 RESIDUE JOZ 20 CONECT C4 3 C8 C2 H4 CONECT C5 4 C6 C7 H5 H5A CONECT C6 4 C5 N10 H6 H6A CONECT C7 3 C5 C8 C3 CONECT C8 3 C4 C7 C9 CONECT C1 3 C2 C3 H1 CONECT C2 3 C4 C1 H2 CONECT C3 3 C7 C1 H3 CONECT C9 3 C8 N10 O11 CONECT N10 3 C6 C9 HN10 CONECT O11 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN10 1 N10 END HET JOZ 20 HETNAM JOZ 3,4-dihydroisoquinolin-1(2H)-one FORMUL JOZ C9 H9 N1 O1 RESIDUE JP1 41 CONECT C2 3 C3 O9 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL27 CONECT C10 3 C11 C15 O9 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C15 3 C10 C14 H15 CONECT C19 3 O20 N21 N17 CONECT C23 4 O24 C22 H231 H232 CONECT C25 4 C26 O24 H251 H252 CONECT C26 4 C25 N21 H261 H262 CONECT O20 1 C19 CONECT N21 3 C19 C26 C22 CONECT O24 2 C23 C25 CONECT C22 4 C23 N21 H221 H222 CONECT N17 3 C19 C13 H17 CONECT C13 3 C12 N17 C14 CONECT CL16 1 C11 CONECT C14 3 C15 C13 H14 CONECT O9 2 C2 C10 CONECT C1 3 C2 O7 C6 CONECT O7 2 C1 HO7 CONECT C6 3 C5 C1 H6 CONECT CL27 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H14 1 C14 CONECT HO7 1 O7 CONECT H6 1 C6 END HET JP1 41 HETNAM JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOL HETNAM 2 JP1 INE-4-CARBOXAMIDE FORMUL JP1 C17 H16 Cl2 N2 O4 RESIDUE JP2 20 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT O2 2 C7 HO2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 HN3 CONECT O3 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H6 CONECT C7 3 O2 O3 C5 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT HN3 1 N3 CONECT H6 1 C6 END HET JP2 20 HETNAM JP2 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid FORMUL JP2 C7 H5 N5 O3 RESIDUE JP3 31 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C7 CONECT C3 3 C2 C4 N5 CONECT N3 2 C1 C4 CONECT O3 2 C9 C12 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H6 CONECT N6 3 C7 C8 HN6 CONECT C7 3 O2 C5 N6 CONECT C8 4 N6 C9 H8 H8A CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O3 C11 H12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET JP3 31 HETNAM JP3 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine HETNAM 2 JP3 -7-carboxamide FORMUL JP3 C12 H10 N6 O3 RESIDUE JPA 37 CONECT CLL2 1 C4 CONECT C4 3CLL2 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C3 C1 CLL1 CONECT CLL1 1 C2 CONECT O1 2 C1 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 HO2 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 C17 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C17 3 C12 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H231 H232 H233 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET JPA 37 HETNAM JPA 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL FORMUL JPA C19 H14 Cl2 O2 RESIDUE JPC 45 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL14 CONECT CL13 1 C10 CONECT CL14 1 C12 CONECT C15 3 N1 C16 C19 CONECT C16 3 C15 S17 C20 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 C23 CONECT C19 3 C15 C18 H19 CONECT C20 3 C16 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT C23 3 C18 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET JPC 45 HETNAM JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOP HETNAM 2 JPC HENE-2-CARBOXYLIC ACID FORMUL JPC C21 H17 Cl2 N1 O3 S1 RESIDUE JPJ 40 CONECT CL20 1 C15 CONECT C15 3CL20 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 CL21 C22 CONECT CL21 1 C17 CONECT C22 3 C17 C19 H22 CONECT C19 3 C22 C14 H19 CONECT C14 3 C15 C19 O13 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C2 O22 C6 CONECT O22 2 C1 HO22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C18 H71 H72 CONECT C18 4 C7 C28 H181 H182 CONECT C28 3 C18 C27 C23 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 H23 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT HO22 1 O22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 END HET JPJ 40 HETNAM JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL FORMUL JPJ C20 H16 Cl2 O2 RESIDUE JPL 39 CONECT C2 3 C3 O2 C1 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 C8 C12 CL1 CONECT C8 3 C7 C9 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL5 CONECT C12 3 C7 C11 H12 CONECT C15 4 C16 C14 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C18 4 C6 C13 H18 H18A CONECT C19 3 C13 C14 H19 CONECT O2 2 C2 HO2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C18 C1 CONECT C13 3 C18 C19 C17 CONECT C14 4 C15 C19 H14 H14A CONECT C17 3 C16 C13 H17 CONECT O1 2 C3 C8 CONECT CL1 1 C7 CONECT CL5 1 C11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 END HET JPL 39 HETNAM JPL 5-(cyclohexa-1,5-dien-1-ylmethyl)-2-(2,4-dichlorophenox HETNAM 2 JPL y)phenol FORMUL JPL C19 H16 Cl2 O2 RESIDUE JPM 37 CONECT C2 3 C3 O2 C1 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 C8 C12 CL1 CONECT C8 3 C7 C9 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL5 CONECT C12 3 C7 C11 H12 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C17 H16 CONECT C18 4 C6 C13 H18 H18A CONECT C19 3 C13 C14 H19 CONECT O2 2 C2 HO2 CONECT O1 2 C3 C8 CONECT CL1 1 C7 CONECT CL5 1 C11 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C18 C1 CONECT C13 3 C18 C19 C17 CONECT C17 3 C16 C13 H17 CONECT C14 3 C15 C19 H14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H14 1 C14 END HET JPM 37 HETNAM JPM 5-benzyl-2-(2,4-dichlorophenoxy)phenol FORMUL JPM C19 H14 Cl2 O2 RESIDUE JPN 43 CONECT CL24 1 C18 CONECT C18 3CL24 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C17 3 C18 C22 O16 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 CL25 CONECT CL25 1 C20 CONECT O16 2 C17 C13 CONECT C13 3 O16 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C15 C11 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 O23 CONECT O23 2 C12 HO23 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H11 1 C11 CONECT HO23 1 O23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 END HET JPN 43 HETNAM JPN 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL FORMUL JPN C21 H18 Cl2 O2 RESIDUE JPP 65 CONECT S 2 C17 C19 CONECT O01 1 C01 CONECT O02 2 C04 H1 CONECT O03 1 C04 CONECT O06 1 C21 CONECT O04 1 C06 CONECT O05 1 C11 CONECT O 1 C14 CONECT N02 3 C17 C18 H2 CONECT N03 3 C20 C21 H4 CONECT N04 3 CA C06 H5 CONECT N01 3 C06 C09 C11 CONECT N 3 C10 C14 C15 CONECT C17 4 S N02 C20 H6 CONECT C19 4 S C18 C02 C03 CONECT C18 4 N02 C19 C04 H7 CONECT C20 4 N03 C17 C01 H8 CONECT C01 3 O01 C20 H9 CONECT C02 4 C19 H10 H11 H12 CONECT C03 4 C19 H13 H14 H15 CONECT C04 3 O02 O03 C18 CONECT C21 3 O06 N03 CA CONECT CA 4 N04 C21 C05 H16 CONECT C05 3 CA C07 C08 CONECT C06 3 O04 N04 N01 CONECT C07 3 C05 C12 H17 CONECT C08 3 C05 C13 H18 CONECT C09 4 N01 C10 H19 H20 CONECT C10 4 N C09 H21 H22 CONECT C11 3 O05 N01 C14 CONECT C12 3 C07 C16 H23 CONECT C13 3 C08 C16 H24 CONECT C14 3 O N C11 CONECT C15 4 N C H25 H26 CONECT C16 3 C12 C13 H27 CONECT C 4 C15 H28 H29 H30 CONECT H1 1 O02 CONECT H2 1 N02 CONECT H4 1 N03 CONECT H5 1 N04 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C01 CONECT H10 1 C02 CONECT H11 1 C02 CONECT H12 1 C02 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 C03 CONECT H16 1 CA CONECT H17 1 C07 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET JPP 65 HETNAM JPP Piperacillin (Open Form) FORMUL JPP C23 H29 N5 O7 S1 RESIDUE JPR 49 CONECT CL1 1 C4 CONECT C1 4 C2 H11 H12 H13A CONECT N1 3 C7 C8 HN1 CONECT O1 1 C8 CONECT S1 2 C10 C11 CONECT C2 3 C1 C3 C4 CONECT N2 3 C8 C9 HN2 CONECT O2 2 C12 C15 CONECT C3 3 C2 C5 H3 CONECT N3 3 C16 C17 C18 CONECT C4 3 CL1 C2 C6 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 H6 CONECT C7 3 N1 C5 C6 CONECT C8 3 N1 O1 N2 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 S1 C9 H101 H102 CONECT C11 4 S1 C12 H111 H112 CONECT C12 3 O2 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O2 C14 C16 CONECT C16 4 N3 C15 H161 H162 CONECT C17 4 N3 H171 H172 H173 CONECT C18 4 N3 H181 H182 H183 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET JPR 49 HETNAM JPR 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)m HETNAM 2 JPR ethyl]-2-furyl}methyl)thio]ethyl}urea FORMUL JPR C18 H24 Cl1 N3 O2 S1 RESIDUE JPS 38 CONECT CAA 4 CAG CA0 CA1 HAA CONECT CAG 4 CAA CAH HAG1 HAG2 CONECT CAH 4 CAG CAM HAH1 HAH2 CONECT CAM 3 CAH CAI SAK CONECT CAI 3 CAM CAN HAI CONECT SAK 2 CAM CAO CONECT CAO 3 SAK CAN CAQ CONECT CAN 3 CAI CAO CAR CONECT CAR 4 CAN CAL OAF CAJ CONECT CAL 3 CAR OAC OAB CONECT OAC 1 CAL CONECT OAB 2 CAL HAB CONECT OAF 2 CAR HAF CONECT CAJ 4 CAR CAP HAJ1 HAJ2 CONECT CAP 4 CAJ OAD CAQ HAP CONECT OAD 2 CAP HAD CONECT CAQ 4 CAO CAP OAE HAQ CONECT OAE 2 CAQ HAE CONECT CA0 4 CAA CA1 HA01 HA02 CONECT CA1 4 CAA CA0 HA11 HA12 CONECT HAA 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAF 1 OAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAB 1 OAB CONECT HAP 1 CAP CONECT HAD 1 OAD CONECT HAE 1 OAE END HET JPS 38 HETNAM JPS (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5, HETNAM 2 JPS 6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID FORMUL JPS C14 H18 O5 S1 RESIDUE JPZ 17 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 H8 CONECT C10 3 C9 C11 H10 CONECT C7 3 C8 C6 H7 CONECT C4 3 N5 N3 H4 CONECT C11 3 C10 C6 C2 CONECT C6 3 C7 C11 N5 CONECT C2 3 C11 N3 O1 CONECT N5 3 C4 C6 H6 CONECT N3 2 C4 C2 CONECT O1 1 C2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 N5 END HET JPZ 17 HETNAM JPZ quinazolin-4(1H)-one FORMUL JPZ C8 H6 N2 O1 RESIDUE JQ1 57 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CBE HAD HADA HADB CONECT CAE 4 CBE HAE HAEA HAEB CONECT CAF 4 CBE HAF HAFA HAFB CONECT OAG 1 CAS CONECT CLAH 1 CAU CONECT CAI 3 CAK CAU HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 4 CAS CBC HAM HAMA CONECT NAN 2 CAT CBC CONECT NAO 2 NAP CAV CONECT NAP 3 NAO CAZ HNAP CONECT OAQ 2 CAS CBE CONECT SAR 2 CAX CBB CONECT CAS 3 OAG CAM OAQ CONECT CAT 3 NAN CAW CBA CONECT CAU 3CLAH CAI CAJ CONECT CAV 3 CAA NAO NBD CONECT CAW 3 CAK CAL CAT CONECT CAX 3 CAB SAR CAY CONECT CAY 3 CAC CAX CBA CONECT CAZ 3 NAP CBC NBD CONECT CBA 3 CAT CAY CBB CONECT CBB 3 SAR CBA NBD CONECT CBC 4 CAM NAN CAZ HBC CONECT NBD 3 CAV CAZ CBB CONECT CBE 4 CAD CAE CAF OAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAP 1 NAP CONECT HBC 1 CBC END HET JQ1 57 HETNAM JQ1 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2, HETNAM 2 JQ1 3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4 HETNAM 3 JQ1 ,3-a][1,4]diazepin-10-ium FORMUL JQ1 C23 H26 Cl1 N4 O2 S1 1+ RESIDUE JQF 43 CONECT O 1 C4 CONECT C4 3 O C3 N CONECT C3 4 C4 C1 H31C H32C CONECT C1 4 C3 C C2 H1 CONECT C 4 C1 HC1 HC2 HC3 CONECT C2 4 C1 H21C H22C H23C CONECT N 3 C4 C5 H CONECT C5 3 N C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H 1 N CONECT H1 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET JQF 43 HETNAM JQF 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL) HETNAM 2 JQF BUTANAMIDE FORMUL JQF C19 H19 N3 O2 RESIDUE JRG 56 CONECT C 3 O CA OXT CONECT N 3 CA CAY HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT CAA 4 SAV HAA HAAA HAAB CONECT OAC 2 CAX HOAC CONECT OAD 1 CAY CONECT OAE 1 CAZ CONECT OAG 1 CAX CONECT IAH 1 CBA CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CB CAM HAN HANA CONECT CAO 4 CAM NAS HAO HAOA CONECT CAP 4 CAR SAV HAP HAPA CONECT CAR 4 CAP CBD HAR HARA CONECT NAS 3 CAO CAZ HNAS CONECT NAU 3 CAY CBD HNAU CONECT SAV 2 CAA CAP CONECT CAX 3 OAC OAG CBD CONECT CAY 3 N OAD NAU CONECT CAZ 3 OAE NAS CBB CONECT CBA 3 IAH CAI CAJ CONECT CBB 3 CAK CAL CAZ CONECT CBD 4 CAR NAU CAX HBD CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAU 1 NAU CONECT HBD 1 CBD CONECT HOXT 1 OXT END HET JRG 56 HETNAM JRG N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoy HETNAM 2 JRG l}-N~6~-(4-iodobenzoyl)-L-lysine FORMUL JRG C19 H26 I1 N3 O6 S1 RESIDUE JRO 29 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 2 CAL HOAC CONECT OAD 2 CAM HOAD CONECT OAE 2 CAN HOAE CONECT CAF 3 CAL CAM HAF CONECT CAG 3 CAK CAP HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 3 CAQ CAS HAI CONECT OAJ 2 CAK CAO CONECT CAK 3 CAA CAG OAJ CONECT CAL 3 OAC CAF CAN CONECT CAM 3 OAD CAF CAQ CONECT CAN 3 OAE CAL CAR CONECT CAO 3 OAB OAJ CAS CONECT CAP 3 CAG CAH CAS CONECT CAQ 3 CAI CAM CAR CONECT CAR 3 CAH CAN CAQ CONECT CAS 3 CAI CAO CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET JRO 29 HETNAM JRO 6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one FORMUL JRO C14 H10 O5 RESIDUE JRR 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JRR 56 HETNAM JRR 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JRR )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JRR C21 H29 F1 N4 O1 RESIDUE JRS 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JRS 56 HETNAM JRS 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JRS )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JRS C21 H29 F1 N4 O1 RESIDUE JRZ 47 CONECT C1 4 C2 C5 H1 H1A CONECT N1 3 C13 C15 HN1 CONECT O1 2 C10 C11 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C12 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 C8 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C4 C9 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 O2 C11 C13 H12 CONECT C13 4 N1 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 N1 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JRZ 47 HETNAM JRZ (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[ HETNAM 2 JRZ (1-methylethyl)amino]butan-2-ol FORMUL JRZ C17 H27 N1 O2 RESIDUE JS4 106 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H5 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H3 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C63 CONECT C33 4 C23 C43 O33 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O33 2 C33 C14 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 H631 H632 CONECT C73 4 C63 N73 H731 H732 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 H831 H832 CONECT C15 4 C83 C25 H151 H152 CONECT C25 4 C15 N25 H11A H12A CONECT N25 3 C25 H251 H252 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H2 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H1 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 H21A H22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H5 1 O31 CONECT H41 1 C41 CONECT H4 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H3 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H73 1 N73 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11A 1 C25 CONECT H12A 1 C25 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H44 1 C44 CONECT H1 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H21A 1 N64 CONECT H22 1 N64 END HET JS4 106 HETSYN JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-A HETSYN 2 JS4 MINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAM HETSYN 3 JS4 INO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2 HETSYN 4 JS4 -(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY HETSYN 5 JS4 -D-STREPTAMINE HETNAM JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5 HETNAM 2 JS4 S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S) HETNAM 3 JS4 -3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY- HETNAM 4 JS4 6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROX HETNAM 5 JS4 YCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLO HETNAM 6 JS4 XY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS4 C28 H57 N7 O14 RESIDUE JS5 113 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H3 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H1 CONECT C13 4 O52 O13 C23 H13 CONECT O13 2 C13 C43 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C63 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 O13 C33 C53 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 H631 H632 CONECT C73 4 C63 N73 H731 H732 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 H831 H832 CONECT C15 4 C83 C25 C55 H15 CONECT C25 4 C15 N25 H251 H252 CONECT N25 3 C25 C35 H25 CONECT C35 4 N25 C45 H351 H352 CONECT C45 4 C35 C55 H451 H452 CONECT C55 4 C15 C45 H551 H552 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H4 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H5 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H11A H12A CONECT N64 3 C64 H641 H642 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H3 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H1 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H73 1 N73 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H15 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H25 1 N25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H44 1 C44 CONECT H5 1 O44 CONECT H54 1 C54 CONECT H11A 1 C64 CONECT H12A 1 C64 CONECT H641 1 N64 CONECT H642 1 N64 END HET JS5 113 HETSYN JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOM HETSYN 2 JS5 YCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O- HETSYN 3 JS5 [O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BE HETSYN 4 JS5 TA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D- HETSYN 5 JS5 STREPTAMINE HETNAM JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5 HETNAM 2 JS5 S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)- HETNAM 3 JS5 3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-P HETNAM 4 JS5 YRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL) HETNAM 5 JS5 -4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDRO HETNAM 6 JS5 FURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS5 C31 H61 N7 O14 RESIDUE JS6 111 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 HN12 HN1A CONECT C13 4 C23 O43 O52 H13 CONECT C14 4 C24 O33 O54 H14 CONECT C15 4 O23 C25 H15 H15A CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C22 4 C12 C32 H22 H22A CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C15 C23 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 HN24 HN2B CONECT C25 4 C15 N25 H25 H25A CONECT N25 3 C25 C35 HN25 CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 HN32 HN3A CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C14 C33 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C35 4 N25 C45 H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C42 4 O11 C32 C52 H42 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C13 C52 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 HO53 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C64 4 C54 N64 H64 H64A CONECT N64 3 C64 HN64 HN6A CONECT C66 3 C16 C56 H66 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT HN2B 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HO53 1 O53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H66 1 C66 END HET JS6 111 HETNAM JS6 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 JS6 ideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amin HETNAM 3 JS6 o]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl HETNAM 4 JS6 2-amino-2-deoxy-alpha-D-glucopyranoside FORMUL JS6 C33 H58 N6 O14 RESIDUE JS7 39 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 O21 CONECT N7 3 C4 C23 HN7 CONECT C8 3 C9 C13 C24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT O21 2 C6 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 4 N7 C24 H23 H23A CONECT C24 4 C8 C23 H24 H24A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET JS7 39 HETNAM JS7 4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benz HETNAM 2 JS7 enesulfonamide FORMUL JS7 C13 H15 N5 O5 S1 RESIDUE JSR 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JSR 56 HETNAM JSR 6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JSR )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JSR C21 H29 F1 N4 O1 RESIDUE JSS 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JSS 56 HETNAM JSS 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JSS )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JSS C21 H29 F1 N4 O1 RESIDUE JST 32 CONECT S1 2 C8 C9 CONECT CL1 1 C3 CONECT N1 2 N2 C7 CONECT N2 3 N1 C9 HN2 CONECT N3 2 C9 C10 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 CL1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 C8 CONECT C8 4 S1 C7 H82 H81 CONECT C9 3 S1 N2 N3 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET JST 32 HETSYN JST N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE HETNAM JST BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIA HETNAM 2 JST DIAZIN-2-YLIDENE]-AMINE FORMUL JST C13 H14 Cl1 N3 S1 RESIDUE JSZ 49 CONECT C1 3 O1 O2 C4 CONECT N1 3 C15 C16 HN1 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 C4 C8 CONECT C4 3 C1 O3 C5 CONECT O4 2 C12 C13 CONECT C5 3 C4 C6 C7 CONECT O5 2 C14 HO5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 C5 C8 C12 CONECT C8 3 O3 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O4 C7 C11 CONECT C13 4 O4 C14 H13 H13A CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 N1 C14 H15 H15A CONECT C16 4 N1 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET JSZ 49 HETNAM JSZ ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl HETNAM 2 JSZ }oxy)-3-methyl-1-benzofuran-2-carboxylate FORMUL JSZ C18 H25 N1 O5 RESIDUE JT1 70 CONECT N1 3 C13 C14 C26 CONECT N2 3 S3 C12 C15 CONECT S3 4 N2 C4 O5 O6 CONECT C4 3 S3 C7 C11 CONECT O5 1 S3 CONECT O6 1 S3 CONECT C7 3 C4 C8 H1 CONECT C8 3 C7 C9 H2 CONECT C9 3 C8 C10 C40 CONECT C10 3 C9 C11 H3 CONECT C11 3 C4 C10 H4 CONECT C12 4 N2 C13 C16 H5 CONECT C13 4 N1 C12 H6 H7 CONECT C14 4 N1 C15 H8 H9 CONECT C15 4 N2 C14 H10 H11 CONECT C16 3 C12 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H12 CONECT C19 4 N18 C20 H13 H14 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 F47 CONECT C25 3 C20 C24 H17 CONECT C26 3 N1 S27 N28 CONECT S27 2 C26 C30 CONECT N28 2 C26 C29 CONECT C29 3 N28 C30 N34 CONECT C30 3 S27 C29 C31 CONECT C31 3 C30 N32 H18 CONECT N32 2 C31 C33 CONECT C33 3 N32 N34 C44 CONECT N34 2 C29 C33 CONECT O35 2 C23 C36 CONECT C36 4 O35 F37 F38 F39 CONECT C40 4 C9 F41 F42 F43 CONECT C44 4 C33 C45 C46 H19 CONECT C45 4 C44 C46 H20 H21 CONECT C46 4 C44 C45 H22 H23 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT F41 1 C40 CONECT F42 1 C40 CONECT F43 1 C40 CONECT F47 1 C24 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C25 CONECT H18 1 C31 CONECT H19 1 C44 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C46 CONECT H23 1 C46 END HET JT1 70 HETNAM JT1 (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl HETNAM 2 JT1 )-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(triflu HETNAM 3 JT1 oromethyl)phenyl]sulfonyl}piperazine-2-carboxamide FORMUL JT1 C28 H23 F7 N6 O4 S2 RESIDUE JT5 42 CONECT C3 3 C4 N2 O5 CONECT C4 4 C3 N6 H26 H27 CONECT C8 4 N6 C9 H28 H29 CONECT N2 3 C3 O1 H25 CONECT O1 2 N2 H42 CONECT O5 1 C3 CONECT N6 3 C4 C8 S7 CONECT S7 4 N6 O11 C12 O13 CONECT C9 4 C8 O10 H30 H31 CONECT O10 2 C9 H32 CONECT O11 1 S7 CONECT C12 3 S7 C14 C18 CONECT O13 1 S7 CONECT C14 3 C12 C15 H33 CONECT C15 3 C14 C16 H34 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H35 CONECT C18 3 C12 C17 H36 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H37 CONECT C21 3 C20 C22 H38 CONECT C22 3 C21 C23 H39 CONECT C23 3 C22 C24 H40 CONECT C24 3 C19 C23 H41 CONECT H25 1 N2 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C9 CONECT H31 1 C9 CONECT H32 1 O10 CONECT H33 1 C14 CONECT H34 1 C15 CONECT H35 1 C17 CONECT H36 1 C18 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C23 CONECT H41 1 C24 CONECT H42 1 O1 END HET JT5 42 HETNAM JT5 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxye HETNAM 2 JT5 thyl)glycinamide FORMUL JT5 C16 H18 N2 O5 S1 RESIDUE JT6 35 CONECT C17 3 C16 C18 C20 CONECT C16 3 C17 C15 H32 CONECT C15 3 C16 C14 H31 CONECT C14 3 C15 C19 C11 CONECT C13 3 C12 C8 H30 CONECT C12 3 C13 C11 H29 CONECT C10 3 C9 C11 H28 CONECT C9 3 C10 C8 H27 CONECT C18 3 C17 C19 H33 CONECT C8 3 C13 C9 O7 CONECT C19 3 C14 C18 H34 CONECT C1 3 C3 N2 O4 CONECT C6 4 C3 O7 H25 H26 CONECT C3 4 C1 C6 H23 H24 CONECT N2 3 C1 O5 H22 CONECT O4 1 C1 CONECT O5 2 N2 H35 CONECT O7 2 C8 C6 CONECT C11 3 C14 C12 C10 CONECT C20 2 C17 N21 CONECT N21 1 C20 CONECT H31 1 C15 CONECT H32 1 C16 CONECT H22 1 N2 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C6 CONECT H26 1 C6 CONECT H27 1 C9 CONECT H28 1 C10 CONECT H29 1 C12 CONECT H30 1 C13 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 O5 END HET JT6 35 HETNAM JT6 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide FORMUL JT6 C16 H14 N2 O3 RESIDUE JTH 25 CONECT C1 3 O1 C2 C7 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O7 CONECT O7 2 C7 H12 CONECT C41 4 C42 H41 H41A H41B CONECT C42 4 C4 C41 C43 H42 CONECT C43 4 C42 H43 H43A H43B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H11 1 O2 CONECT H12 1 O7 END HET JTH 25 HETSYN JTH beta-thujaplicinol HETNAM JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-o HETNAM 2 JTH ne FORMUL JTH C10 H12 O3 RESIDUE JTP 63 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 N3 C30 C33 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O29 CONECT C5 3 C4 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C21 CONECT C9 3 C8 N10 C28 CONECT N10 3 C9 C11 C20 CONECT C11 3 N10 C12 C21 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C13 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 N10 C19 H201 H202 CONECT C21 3 C8 C11 C22 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT C28 3 C5 C9 H28 CONECT O29 1 C4 CONECT C30 3 C2 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 H32 CONECT C33 4 C2 H331 H332 H333 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 O32 END HET JTP 63 HETSYN JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E] HETSYN 2 JTP AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID HETNAM JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZ HETNAM 2 JTP EPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE FORMUL JTP C27 H30 N2 O4 RESIDUE JTZ 41 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C4 HN1 CONECT O1 2 C5 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT O2 2 C6 C7 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 O1 C4 C6 H5 CONECT C6 4 O2 C5 H6 H6A CONECT C7 3 O2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H15 H15A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET JTZ 41 HETNAM JTZ (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenox HETNAM 2 JTZ y)propan-2-ol FORMUL JTZ C15 H23 N1 O2 RESIDUE JU2 18 CONECT BR15 1 C8 CONECT C8 3BR15 C7 N9 CONECT C7 3 C8 C10 C4 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N9 3 C8 C5 HN9 CONECT C5 3 N9 C4 N6 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 O12 N2 CONECT O12 1 C3 CONECT N6 2 C5 C1 CONECT C1 3 N6 N13 N2 CONECT N13 3 C1 HN13 HN1A CONECT N2 3 C3 C1 HN2 CONECT HN9 1 N9 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HN2 1 N2 END HET JU2 18 HETNAM JU2 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyri HETNAM 2 JU2 midine-5-carbonitrile FORMUL JU2 C7 H4 Br1 N5 O1 RESIDUE JUG 19 CONECT OAA 1 CAJ CONECT CAJ 3 OAA CAF CAL CONECT CAF 3 CAJ CAG HAF CONECT CAG 3 CAF CAK HAG CONECT CAK 3 CAG OAB CAM CONECT OAB 1 CAK CONECT CAM 3 CAK CAL CAI CONECT CAL 3 CAJ CAM CAH CONECT CAH 3 CAL CAD HAH CONECT CAD 3 CAH CAE HAD CONECT CAE 3 CAD CAI HAE CONECT CAI 3 CAM CAE OAC CONECT OAC 2 CAI HOAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HOAC 1 OAC END HET JUG 19 HETSYN JUG Juglone HETNAM JUG 5-hydroxynaphthalene-1,4-dione FORMUL JUG C10 H6 O3 RESIDUE JUP 65 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C29 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 C23 CONECT C07 3 C06 C08 C21 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C19 CONECT C10 3 C09 C11 S18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 H151 H152 H153 CONECT C16 4 N14 H161 H162 H163 CONECT C17 3 C12 S18 H17 CONECT S18 2 C10 C17 CONECT C19 3 C09 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C07 N20 N22 CONECT N22 3 C21 H221 H222 CONECT C23 3 C06 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C04 C24 C26 CONECT C26 3 C25 N27 O28 CONECT N27 3 C26 H271 H272 CONECT O28 1 C26 CONECT C29 3 C02 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 F36 F37 F38 CONECT F36 1 C35 CONECT F37 1 C35 CONECT F38 1 C35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H23 1 C23 CONECT H08 1 C08 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H24 1 C24 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET JUP 65 HETNAM JUP 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PY HETNAM 2 JUP RIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY HETNAM 3 JUP }BENZAMIDE FORMUL JUP C28 H27 F3 N4 O2 S1 RESIDUE JUS 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CAD CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT CAD 2 C13 NAB CONECT O17 2 C6 H17 CONECT NAB 1 CAD CONECT O7 2 C5 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4 1 C4 CONECT H17 1 O17 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET JUS 43 HETNAM JUS 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL FORMUL JUS C19 H21 N1 O2 RESIDUE JV0 59 CONECT C8 4 C7 H81C H82C H83C CONECT C7 3 C8 N1 C9 CONECT N1 3 C7 C6 C16 CONECT C6 3 N1 C24 C5 CONECT C24 3 C6 C25 H24 CONECT C25 3 C24 C3 H25 CONECT C3 3 C25 C2 C4 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C9 3 C7 C10 C15 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 C10 C11 C14 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 S1 H121 H122 CONECT S1 2 C12 C13 CONECT C13 4 S1 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT C15 3 C9 C16 H15 CONECT C16 3 N1 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C23 3 C17 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C19 C22 S2 CONECT S2 2 C20 C21 CONECT C21 4 S2 H211 H212 H213 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H25 1 C25 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET JV0 59 HETNAM JV0 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylpheny HETNAM 2 JV0 l)pyrrol-3-yl]methyl]thiomorpholine FORMUL JV0 C25 H30 N2 S2 RESIDUE JW5 38 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P END HET JW5 38 HETNAM JW5 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL JW5 C10 H15 N2 O10 P1 RESIDUE JWS 28 CONECT N1 2 C2 C15 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN3 HN3A CONECT N4 2 C2 C5 CONECT C5 3 N4 C6 N14 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 C17 CONECT C13 3 C6 C11 H13 CONECT N14 2 C5 C15 CONECT C15 3 N1 N14 N16 CONECT N16 3 C15 HN16 HN1A CONECT C17 4 O12 H17 H17A H17B CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JWS 28 HETNAM JWS 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol FORMUL JWS C10 H11 N5 O2 RESIDUE JWT 45 CONECT CAY 3 CAZ CAV HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAX HBA CONECT CAX 3 CBA CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAY CAW CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAC OAQ CAI CONECT OAC 1 SAH CONECT OAQ 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS FAM CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAI CAS HAR CONECT FAM 1 CAT CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAS 1 CAS END HET JWT 45 HETNAM JWT N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 JWT in-5-yl)-4-fluoro-N-methylbenzenesulfonamide FORMUL JWT C18 H17 F1 N4 O4 S1 RESIDUE JY 68 CONECT O2 2 C3 HO21 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C27 H221 H222 CONECT C23 3 C24 C28 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 O1 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 C28 CONECT C28 3 C23 C27 H281 CONECT O1 2 C25 HO11 CONECT HO21 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H281 1 C28 CONECT HO11 1 O1 END HET JY 68 HETSYN JY 22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3 HETNAM JY 3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHY HETNAM 2 JY LIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL FORMUL JY C28 H38 O2 RESIDUE JZ0 16 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 OAB CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT OAB 2 C13 HOAB CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HOAB 1 OAB END HET JZ0 16 HETSYN JZ0 ortho-cresol,2-methylphenol HETNAM JZ0 o-cresol FORMUL JZ0 C7 H8 O1 RESIDUE JZ1 19 CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 OAB CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT OAB 2 C10 HOAB CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HOAB 1 OAB END HET JZ1 19 HETNAM JZ1 2-ethylphenol FORMUL JZ1 C8 H10 O1 RESIDUE JZ2 16 CONECT CL 1 C14 CONECT C14 3 CL C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 OAB CONECT C11 3 C6 C7 C12 CONECT C7 4 C11 H7 H7A H7B CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OAB 2 C6 HOAB CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOAB 1 OAB END HET JZ2 16 HETNAM JZ2 5-chloro-2-methylphenol FORMUL JZ2 C7 H7 Cl1 O1 RESIDUE JZ3 17 CONECT CAA 4 OAG HAA HAAA HAAB CONECT OAG 2 CAA CAI CONECT CAI 3 OAG CAF CAH CONECT CAF 3 CAI CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAH HAE CONECT CAH 3 CAI CAE OAB CONECT OAB 2 CAH HOAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET JZ3 17 HETSYN JZ3 2-methoxyphenol HETNAM JZ3 Guaiacol FORMUL JZ3 C7 H8 O2 RESIDUE JZ4 22 CONECT C4 4 C14 H4 H4A H4B CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 OAB CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C4 C13 H14 H14A CONECT OAB 2 C10 HOAB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HOAB 1 OAB END HET JZ4 22 HETNAM JZ4 2-propylphenol FORMUL JZ4 C9 H12 O1 RESIDUE JZ5 13 CONECT OAB 2 NAF HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC SAG HAD CONECT CAE 3 CAC CAI HAE CONECT NAF 2 OAB CAH CONECT SAG 2 CAD CAI CONECT CAH 3 NAF CAI HAH CONECT CAI 3 CAE SAG CAH CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH END HET JZ5 13 HETSYN JZ5 (Z)-thiophene-2-carboxaldoxime HETNAM JZ5 (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine FORMUL JZ5 C5 H5 N1 O1 S1 RESIDUE JZ6 9 CONECT CLAA 1 CAF CONECT CAB 3 NAD CAF HAB CONECT CAC 3 NAE CAF HAC CONECT NAD 3 CAB NAE HNAD CONECT NAE 2 CAC NAD CONECT CAF 3CLAA CAB CAC CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HNAD 1 NAD END HET JZ6 9 HETNAM JZ6 4-chloro-1H-pyrazole FORMUL JZ6 C3 H3 Cl1 N2 RESIDUE JZ7 21 CONECT CAA 4 CAD HAA HAAA HAAB CONECT CAB 3 CAC CAE HAB CONECT CAC 3 CAB OAG HAC CONECT CAD 4 CAA OAH HAD HADA CONECT CAE 4 CAB CAF HAE HAEA CONECT CAF 4 CAE CAI HAF HAFA CONECT OAG 2 CAC CAI CONECT OAH 2 CAD CAI CONECT CAI 4 CAF OAG OAH HAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI END HET JZ7 21 HETNAM JZ7 (2S)-2-ethoxy-3,4-dihydro-2H-pyran FORMUL JZ7 C7 H12 O2 RESIDUE JZ8 36 CONECT C1 3 C2 C10 H1 CONECT N1 3 C2 C11 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 N3 C11 C15 CONECT C3 3 C2 C4 H3 CONECT N3 3 N2 C16 HN3 CONECT C4 3 C3 C5 C9 CONECT N4 3 C15 C16 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 C13 C15 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 N1 N2 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N2 N4 N5 CONECT C16 3 N3 N4 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 END HET JZ8 36 HETNAM JZ8 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1, HETNAM 2 JZ8 5-a]pyrimidine-3,8-diium FORMUL JZ8 C16 H15 N5 2+ RESIDUE JZ9 20 CONECT CAA 3 CAB NAG HAA CONECT CAB 3 CAA CAH HAB CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAF HAD HADA CONECT CAE 4 CAC CAH HAE HAEA CONECT CAF 4 CAD CAI HAF HAFA CONECT NAG 3 CAA CAI HNAG CONECT CAH 3 CAB CAE CAI CONECT CAI 3 CAF NAG CAH CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET JZ9 20 HETNAM JZ9 4,5,6,7-tetrahydro-1H-indole FORMUL JZ9 C8 H11 N1 RESIDUE JZA 26 CONECT C11 4 C13 N9 H11 H11A CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C12 CONECT C12 4 O14 C10 H12 H12A CONECT C10 4 C12 N9 H10 H10A CONECT N9 3 C11 C10 C7 CONECT C7 3 N9 O8 N6 CONECT O8 1 C7 CONECT N6 3 C7 C5 S1 CONECT C5 4 N6 C4 H5 H5A CONECT C4 4 C5 S1 H4 H4A CONECT S1 4 N6 C4 O2 O3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 END HET JZA 26 HETSYN JZA beta-sultam HETNAM JZA 4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholin HETNAM 2 JZA e FORMUL JZA C7 H12 N2 O4 S1 RESIDUE JZB 62 CONECT CL 1 C3 CONECT C1 3 C2 C6 H1 CONECT N1 2 O5 C9 CONECT O1 2 C8 C11 CONECT C2 3 C1 C3 O3 CONECT N2 3 C19 C20 C24 CONECT O2 1 C8 CONECT C3 3 CL C2 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C3 C5 C7 CONECT O4 2 C6 HO4 CONECT C5 3 C4 C6 C8 CONECT O5 2 N1 C18 CONECT C6 3 C1 O4 C5 CONECT O6 1 C19 CONECT C7 4 C4 C9 H7 H7A CONECT C8 3 O1 O2 C5 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C16 H10 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C17 H15 H15A CONECT C16 3 C10 C17 H16 CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 O5 C19 H18 H18A CONECT C19 3 N2 O6 C18 CONECT C20 4 N2 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N2 C23 H24 H24A CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET JZB 62 HETNAM JZB (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydr HETNAM 2 JZB o-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2 HETNAM 3 JZB -oxo-2-piperidin-1-ylethyl)oxime] FORMUL JZB C24 H29 Cl1 N2 O6 RESIDUE JZC 62 CONECT C1 3 C2 C6 H1 CONECT N1 2 O5 C9 CONECT O1 2 C8 C11 CONECT C2 3 C1 C3 O3 CONECT N2 3 C19 C20 C24 CONECT O2 1 C8 CONECT C3 3 C2 C4 H3 CONECT O3 2 C2 HO3 CONECT C4 3 C3 C5 C7 CONECT O4 2 C6 HO4 CONECT C5 3 C4 C6 C8 CONECT O5 2 N1 C18 CONECT C6 3 C1 O4 C5 CONECT O6 1 C19 CONECT C7 4 C4 C9 H7 H7A CONECT C8 3 O1 O2 C5 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C16 H10 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C17 H15 H15A CONECT C16 3 C10 C17 H16 CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 O5 C19 H18 H18A CONECT C19 3 N2 O6 C18 CONECT C20 4 N2 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N2 C23 H24 H24A CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET JZC 62 HETNAM JZC (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-ben HETNAM 2 JZC zoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-pip HETNAM 3 JZC eridin-1-ylethyl)oxime] FORMUL JZC C24 H30 N2 O6 RESIDUE JZD 87 CONECT OAA 1 CBJ CONECT OAB 1 CBK CONECT OAC 2 CBJ HOAC CONECT OAD 2 CBK HOAD CONECT CLAE 1 CBN CONECT CLAF 1 CBO CONECT CLAG 1 CBP CONECT CLAH 1 CBQ CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAL CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAJ CAP HAL CONECT CAM 3 CAI CBR HAM CONECT CAN 3 CAJ CBS HAN CONECT CAO 3 CAK CBT HAO CONECT CAP 3 CAL CBU HAP CONECT CAQ 3 CBL CBN HAQ CONECT CAR 3 CBL CBO HAR CONECT CAS 3 CBM CBP HAS CONECT CAT 3 CBM CBQ HAT CONECT CAU 4 CAV CAW HAU HAUA CONECT CAV 4 CAU CAX HAV HAVA CONECT CAW 4 CAU CAY HAW H37 CONECT CAX 4 CAV CAZ HAX HAXA CONECT CAY 4 CAW CBA HAY H38 CONECT CAZ 4 CAX CBB HAZ HAZA CONECT CBA 4 CAY CBC HBA HBAA CONECT CBB 4 CAZ CBD HBB HBBA CONECT CBC 4 CBA CBE HBC HBCA CONECT CBD 4 CBB OBH HBD HBDA CONECT CBE 4 CBC OBI HBE HBEA CONECT NBF 3 CBL CBR HNBF CONECT NBG 3 CBM CBS HNBG CONECT OBH 2 CBD CBV CONECT OBI 2 CBE CBW CONECT CBJ 3 OAA OAC CBT CONECT CBK 3 OAB OAD CBU CONECT CBL 3 CAQ CAR NBF CONECT CBM 3 CAS CAT NBG CONECT CBN 3CLAE CAQ CBV CONECT CBO 3CLAF CAR CBV CONECT CBP 3CLAG CAS CBW CONECT CBQ 3CLAH CAT CBW CONECT CBR 3 CAM NBF CBT CONECT CBS 3 CAN NBG CBU CONECT CBT 3 CAO CBJ CBR CONECT CBU 3 CAP CBK CBS CONECT CBV 3 OBH CBN CBO CONECT CBW 3 OBI CBP CBQ CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HNBF 1 NBF CONECT HNBG 1 NBG CONECT H37 1 CAW CONECT H38 1 CAY END HET JZD 87 HETNAM JZD 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1 HETNAM 2 JZD -diyl)imino]}dibenzoic acid FORMUL JZD C37 H38 Cl4 N2 O6 RESIDUE JZE 75 CONECT C1 3 O1 C2 O2 CONECT N1 3 C7 C8 HN1 CONECT O1 1 C1 CONECT CL1 1 C10 CONECT C2 3 C1 C3 C7 CONECT N2 3 C26 C27 HN2 CONECT O2 2 C1 HO2 CONECT CL2 1 C12 CONECT C3 3 C2 C4 H3 CONECT O3 2 C13 C14 CONECT CL3 1 C22 CONECT C4 3 C3 C5 H4 CONECT O4 2 C20 C21 CONECT CL4 1 C24 CONECT C5 3 C4 C6 H5 CONECT O5 2 C33 HO5 CONECT C6 3 C5 C7 H6 CONECT O6 1 C33 CONECT C7 3 N1 C2 C6 CONECT C8 3 N1 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C13 CONECT C11 3 C8 C12 H11 CONECT C12 3 CL2 C11 C13 CONECT C13 3 O3 C10 C12 CONECT C14 4 O3 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 O4 C19 H20 H20A CONECT C21 3 O4 C22 C24 CONECT C22 3 CL3 C21 C23 CONECT C23 3 C22 C26 H23 CONECT C24 3 CL4 C21 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 N2 C23 C25 CONECT C27 3 N2 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 C33 CONECT C33 3 O5 O6 C32 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET JZE 75 HETNAM JZE 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-d HETNAM 2 JZE iyl)imino]}dibenzoic acid FORMUL JZE C33 H30 Cl4 N2 O6 RESIDUE JZF 55 CONECT N1 3 C2 C6 C15 CONECT O1 1 C10 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H13 H23 CONECT O3 1 C6 CONECT C4 4 C3 C5 C7 H4 CONECT O4 1 C21 CONECT C5 4 C4 C6 H15 H25 CONECT O5 2 C16 C21 CONECT C6 3 N1 O3 C5 CONECT C7 4 C4 C8 H17 H27 CONECT C8 4 C7 C9 OH H8 CONECT C9 4 C8 C10 C14 H9 CONECT OH 2 C8 H1OH CONECT C10 3 O1 C9 C11 CONECT C11 4 C10 C12 C18 H11 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 C19 H13A CONECT C14 4 C9 C13 H114 H214 CONECT C15 4 N1 C21 H115 H215 CONECT C16 4 O5 C17 H116 H216 CONECT C17 4 C16 H117 H217 H317 CONECT C18 4 C11 H118 H218 H318 CONECT C19 4 C13 H119 H219 H319 CONECT C21 3 O4 O5 C15 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1OH 1 OH CONECT H11 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H13A 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 END HET JZF 55 HETNAM JZF ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohex HETNAM 2 JZF yl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate FORMUL JZF C19 H29 N1 O6 RESIDUE JZG 69 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 C9 C10 CONECT O1 2 C3 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 2 N3 C17 CONECT O2 1 C7 CONECT C3 3 O1 C2 C4 CONECT N3 2 N2 N4 CONECT O3 2 C7 H271 CONECT C4 3 C3 C5 C7 CONECT N4 3 N3 C18 C19 CONECT O4 1 C21 CONECT C5 3 C4 C6 H5 CONECT N5 3 C21 C22 HN5 CONECT C6 3 C1 C5 C8 CONECT C7 3 O2 O3 C4 CONECT C8 3 C6 C9 C17 CONECT C9 3 N1 C8 C11 CONECT C10 4 N1 H10 H10A H10B CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 N2 C8 C18 CONECT C18 3 N4 C17 H18 CONECT C19 4 N4 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 O4 N5 C20 CONECT C22 3 N5 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H271 1 O3 END HET JZG 69 HETNAM JZG 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-tria HETNAM 2 JZG zol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carbo HETNAM 3 JZG xylic acid FORMUL JZG C33 H27 N5 O4 RESIDUE JZH 41 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C26 H8 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 C27 CONECT N23 3 C22 C25 HN23 CONECT C25 3 N23 C26 H25 CONECT C26 3 C8 C25 C27 CONECT C27 3 C18 C22 C26 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 END HET JZH 41 HETNAM JZH (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo HETNAM 2 JZH [4,5]cycloocta[1,2,3-cd]inden-4(3H)-one FORMUL JZH C21 H15 N3 O2 RESIDUE JZI 45 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 C10 N25 H8 CONECT C9 4 C8 C13 H9 H9A CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 3 C1 C9 H13 CONECT C14 3 C15 C17 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 N25 O26 CONECT N25 3 C8 C24 HN25 CONECT O26 1 C24 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN25 1 N25 END HET JZI 45 HETNAM JZI (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent HETNAM 2 JZI -4-enoic acid FORMUL JZI C22 H19 N1 O3 RESIDUE JZJ 38 CONECT N1 3 C1 C2 HN1 CONECT N3 2 C4 C11 CONECT C4 3 N3 N2 C1 CONECT C5 3 C6 C7 C2 CONECT C6 3 C5 C8 C3 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C10 3 C8 C9 H10 CONECT C13 3 C15 C14 C11 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C18 H17 CONECT BR 1 C18 CONECT C18 3 C17 BR C16 CONECT C14 3 C13 C16 H14 CONECT C16 3 C18 C14 H16 CONECT C11 3 N3 C13 C12 CONECT N2 3 C4 C12 HN2 CONECT C12 3 C11 N2 H12 CONECT C1 4 N1 C4 C3 H1 CONECT C2 4 N1 C5 H2 H2A CONECT C3 4 C6 C1 H3 H3A CONECT C9 3 C7 C10 H9 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 END HET JZJ 38 HETNAM JZJ (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tet HETNAM 2 JZJ rahydroisoquinoline FORMUL JZJ C18 H16 Br1 N3 RESIDUE JZK 53 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C27 CONECT N8 3 C7 C9 C16 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 N8 N17 N26 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 CL25 CONECT CL25 1 C24 CONECT N26 2 C16 C27 CONECT C27 3 C7 N26 C28 CONECT C28 3 C4 C27 H28 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 END HET JZK 53 HETNAM JZK 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzi HETNAM 2 JZK midazole-5-carboxamide FORMUL JZK C22 H25 Cl1 N4 O1 RESIDUE JZL 59 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C31 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 3 C6 HN7 HN7A CONECT C8 3 C6 N9 C30 CONECT N9 3 C8 C10 C19 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 C17 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C11 C16 O18 H17 CONECT O18 2 C17 HO18 CONECT C19 3 N9 N20 N29 CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 CL28 CONECT CL28 1 C27 CONECT N29 2 C19 C30 CONECT C30 3 C8 N29 C31 CONECT C31 3 C4 C30 H31 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 END HET JZL 59 HETNAM JZL 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxy HETNAM 2 JZL cycloheptyl]methyl}-1H-benzimidazole-5-carboxamide FORMUL JZL C23 H28 Cl1 N5 O2 RESIDUE JZM 31 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN7 HN7A CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 HN14 HN1A CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 END HET JZM 31 HETNAM JZM 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine FORMUL JZM C14 H11 Cl1 N4 S1 RESIDUE JZN 84 CONECT C1 4 O1 H1 H1A H1B CONECT F1 1 C5 CONECT N1 3 C13 C14 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT F2 1 C34 CONECT N2 3 N3 C19 C22 CONECT O2 2 C12 HO2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C34 CONECT N3 2 N2 C20 CONECT O3 1 C28 CONECT C4 3 C3 C5 H4 CONECT F4 1 C34 CONECT N4 3 C28 C29 C32 CONECT O4 1 C33 CONECT C5 3 F1 C4 C6 CONECT N5 3 C33 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 4 O2 C11 C13 C34 CONECT C13 4 N1 C12 H13 H13A CONECT C14 3 N1 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 N2 C18 C21 CONECT C20 3 N3 C21 H20 CONECT C21 3 C14 C19 C20 CONECT C22 3 N2 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H27 CONECT C28 3 O3 N4 C26 CONECT C29 4 N4 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N4 C31 C33 H32 CONECT C33 3 O4 N5 C32 CONECT C34 4 F2 F3 F4 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 END HET JZN 84 HETNAM JZN 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy- HETNAM 2 JZN 4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-i HETNAM 3 JZN ndazol-1-yl)phenyl]carbonyl}-D-prolinamide FORMUL JZN C34 H37 F4 N5 O4 RESIDUE JZO 47 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 C11 C16 CONECT C11 3 C10 N12 C18 CONECT N12 3 C11 C13 N14 CONECT C13 4 N12 H13 H13A H13B CONECT N14 3 N12 C15 C16 CONECT C15 4 N14 H15 H15A H15B CONECT C16 3 C10 N14 O17 CONECT O17 1 C16 CONECT C18 3 C11 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 C21 N25 C27 CONECT C27 3 C18 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 END HET JZO 47 HETNAM JZO 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6 HETNAM 2 JZO -yl-1,2-dihydro-3H-pyrazol-3-one FORMUL JZO C21 H20 N4 O2 RESIDUE JZP 80 CONECT CL1 1 C42 CONECT O2 2 C21 C45 CONECT CL2 1 C46 CONECT O8 1 C12 CONECT C12 3 O8 C21 N2 CONECT C21 4 O2 C12 H21 H21A CONECT C40 3 C41 C47 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 CL1 C41 C45 CONECT C45 3 O2 C42 C46 CONECT C46 3 CL2 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O5 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H15 H15A CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O5 2 C14 HO5 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H19 H19A CONECT C29 4 C18 H29 H29A H29B CONECT C30 4 C18 H30 H30A H30B CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET JZP 80 HETSYN JZP KNI-10074 HETNAM JZP (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}- HETNAM 2 JZP 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 JZP hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 JZP rboxamide FORMUL JZP C33 H35 Cl2 N3 O6 S1 RESIDUE JZQ 80 CONECT F1 1 C42 CONECT F2 1 C46 CONECT O2 2 C21 C45 CONECT O8 1 C12 CONECT C12 3 O8 C21 N2 CONECT C21 4 O2 C12 H21 H21A CONECT C40 3 C41 C47 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 F1 C41 C45 CONECT C45 3 O2 C42 C46 CONECT C46 3 F2 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O5 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H15 H15A CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O5 2 C14 HO5 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H19 H19A CONECT C29 4 C18 H29 H29A H29B CONECT C30 4 C18 H30 H30A H30B CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET JZQ 80 HETSYN JZQ KNI-10265 HETNAM JZQ (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}- HETNAM 2 JZQ 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 JZQ hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 JZQ rboxamide FORMUL JZQ C33 H35 F2 N3 O6 S1 RESIDUE JZR 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET JZR 42 HETNAM JZR hexyl beta-D-glucopyranoside FORMUL JZR C12 H24 O6 RESIDUE JZS 57 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C15 CONECT N1 3 C2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 N1 C22 H2 CONECT F2 1 C15 CONECT N2 3 N3 C8 C21 CONECT O2 2 C14 HO2 CONECT C3 3 N1 O1 C4 CONECT F3 1 C15 CONECT N3 2 N2 C10 CONECT O3 1 C22 CONECT C4 3 C3 C5 C9 CONECT F4 1 C16 CONECT N4 3 C12 C13 HN4 CONECT C5 3 C4 C6 H5 CONECT F5 1 C16 CONECT N5 3 C22 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT F6 1 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 C9 CONECT C9 3 C4 C8 H9 CONECT C10 3 N3 C11 H10 CONECT C11 3 C10 C12 C21 CONECT C12 3 N4 C11 C17 CONECT C13 4 N4 C14 H13 H13A CONECT C14 4 O2 C13 C15 C16 CONECT C15 4 F1 F2 F3 C14 CONECT C16 4 F4 F5 F6 C14 CONECT C17 3 C12 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C18 C21 H20 CONECT C21 3 N2 C11 C20 CONECT C22 3 C2 O3 N5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 END HET JZS 57 HETNAM JZS N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3, HETNAM 2 JZS 3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino HETNAM 3 JZS }-1H-indazol-1-yl)benzamide FORMUL JZS C22 H21 F6 N5 O3 RESIDUE JZT 116 CONECT C1 3 O2 N3 N20 CONECT O2 1 C1 CONECT N3 3 C1 C7 HN3 CONECT O4 1 C12 CONECT O5 1 C16 CONECT N6 3 C12 C16 C17 CONECT C7 4 N3 C8 C17 H7 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C12 3 O4 N6 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C18 C19 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 O5 N6 C15 CONECT C17 4 N6 C7 H17 H17A CONECT C18 4 C14 H18 H18A H18B CONECT C19 4 C14 H19 H19A H19B CONECT N20 3 C1 C21 HN20 CONECT C21 4 N20 C22 C24 H21 CONECT C22 3 C21 O23 N29 CONECT O23 1 C22 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C44 H28 H28A CONECT N29 3 C22 C30 C31 CONECT C30 4 N29 C33 H30 H30A CONECT C31 4 N29 C32 C37 H31 CONECT C32 4 C31 C33 C34 H32 CONECT C33 4 C30 C32 C34 H33 CONECT C34 4 C32 C33 C35 C36 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT C37 3 C31 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 HN39 CONECT C40 4 N39 C41 C46 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C28 C43 H44 H44A CONECT O45 2 C46 HO45 CONECT C46 4 C40 O45 C54 H46 CONECT O47 1 C54 CONECT N48 3 C49 C54 HN48 CONECT C49 4 N48 C50 H49 H49A CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 H51 H51A CONECT C54 3 C46 O47 N48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HO45 1 O45 CONECT H46 1 C46 CONECT HN48 1 N48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 END HET JZT 116 HETNAM JZT (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dime HETNAM 2 JZT thyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl HETNAM 3 JZT }carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydr HETNAM 4 JZT o-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexade HETNAM 5 JZT cin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide FORMUL JZT C39 H64 N6 O7 RESIDUE JZU 38 CONECT S 4 N18 O2S O3S N5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N18 3 S HN18 HN1A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 1 S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3S 1 S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET JZU 38 HETNAM JZU 5'-deoxy-5'-(sulfamoylamino)adenosine FORMUL JZU C10 H15 N7 O5 S1 RESIDUE JZV 48 CONECT CAA 3 CAB CAG HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAI HAC CONECT NAD 2 OAE CAJ CONECT OAE 2 NAD CAF CONECT CAF 4 OAE HAF HAFA HAFB CONECT CAG 3 CAA CAH HAG CONECT CAH 3 CAG CAI CAP CONECT CAI 3 CAC CAH CAJ CONECT CAJ 3 NAD CAI CAK CONECT CAK 3 CAJ OAL OAN CONECT OAL 2 CAK CAM CONECT CAM 4 OAL HAM HAMA HAMB CONECT OAN 1 CAK CONECT FAO 1 CAW CONECT CAP 4 CAH OAQ HAP HAPA CONECT OAQ 2 CAP NAR CONECT NAR 2 OAQ CAS CONECT CAS 3 NAR CAT CAY CONECT CAT 3 CAS CAU CAZ CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW CBB CONECT CAW 4 FAO CAV FAX FBC CONECT FAX 1 CAW CONECT CAY 4 CAS HAY HAYA HAYB CONECT CAZ 3 CAT CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CAV CBA HBB CONECT FBC 1 CAW CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB END HET JZV 48 HETNAM JZV methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluorome HETNAM 2 JZV thyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoat HETNAM 3 JZV e FORMUL JZV C20 H19 F3 N2 O4 RESIDUE JZW 63 CONECT C1 3 C2 C3 H1 CONECT N1 2 C3 C5 CONECT O1 2 C9 C10 CONECT S1 2 C2 C4 CONECT C2 3 C1 S1 C12 CONECT N2 2 C5 C6 CONECT O2 1 S2 CONECT S2 4 O2 O3 N5 C17 CONECT C3 3 C1 N1 C4 CONECT N3 3 C6 C8 C11 CONECT O3 1 S2 CONECT C4 3 S1 C3 C6 CONECT N4 3 C12 C13 C16 CONECT O4 2 C23 HO4 CONECT C5 3 N1 N2 C7 CONECT N5 3 S2 C14 C15 CONECT C6 3 N2 N3 C4 CONECT C7 3 C5 C18 C22 CONECT C8 4 N3 C9 H8 H8A CONECT C9 4 O1 C8 H9 H9A CONECT C10 4 O1 C11 H10 H10A CONECT C11 4 N3 C10 H11 H11A CONECT C12 4 C2 N4 H12 H12A CONECT C13 4 N4 C14 H13 H13A CONECT C14 4 N5 C13 H14 H14A CONECT C15 4 N5 C16 H15 H15A CONECT C16 4 N4 C15 H16 H16A CONECT C17 4 S2 H17 H17A H17B CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C7 C21 H22 CONECT C23 4 O4 C21 H23 H23A CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET JZW 63 HETNAM JZW [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morp HETNAM 2 JZW holin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol FORMUL JZW C23 H29 N5 O4 S2 RESIDUE JZX 60 CONECT C1 3 N1 N2 C8 CONECT N1 2 C1 C3 CONECT O1 2 C14 C15 CONECT S1 2 C4 C5 CONECT C2 3 N2 C4 N4 CONECT N2 2 C1 C2 CONECT O2 1 S2 CONECT S2 4 O2 O3 N5 C21 CONECT C3 3 N1 C4 C6 CONECT N3 3 C7 C9 C12 CONECT O3 1 S2 CONECT C4 3 S1 C2 C3 CONECT N4 3 C2 C13 C16 CONECT C5 3 S1 C6 C7 CONECT N5 3 S2 C10 C11 CONECT C6 3 C3 C5 H6 CONECT N6 2 C17 C18 CONECT C7 4 N3 C5 H7 H7A CONECT N7 3 C18 HN7 HN7A CONECT C8 3 C1 C17 C19 CONECT C9 4 N3 C10 H9 H9A CONECT C10 4 N5 C9 H10 H10A CONECT C11 4 N5 C12 H11 H11A CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N4 C14 H13 H13A CONECT C14 4 O1 C13 H14 H14A CONECT C15 4 O1 C16 H15 H15A CONECT C16 4 N4 C15 H16 H16A CONECT C17 3 N6 C8 H17 CONECT C18 3 N6 N7 C20 CONECT C19 3 C8 C20 H19 CONECT C20 3 C18 C19 H20 CONECT C21 4 S2 H21 H21A H21B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET JZX 60 HETNAM JZX 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morph HETNAM 2 JZX olin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine FORMUL JZX C21 H27 N7 O3 S2 RESIDUE JZY 62 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C16 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 S7 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 C24 CONECT C9 3 C5 C8 H9 CONECT N10 3 C1 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT C16 3 C3 C17 C21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 N23 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C22 CONECT C22 4 C21 H22 H22A H22B CONECT N23 3 C19 HN23 HN2A CONECT C24 4 C8 N25 H24 H24A CONECT N25 3 C24 C26 C30 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 S31 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 N25 C29 H30 H30A CONECT S31 4 N28 O32 O33 C34 CONECT O32 1 S31 CONECT O33 1 S31 CONECT C34 4 S31 H34 H34A H34B CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET JZY 62 HETNAM JZY 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl HETNAM 2 JZY }-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin HETNAM 3 JZY -2-amine FORMUL JZY C21 H28 N8 O3 S2 RESIDUE JZZ 46 CONECT N2 3 C3 C6 CAN CONECT C3 3 N2 O3 N4 CONECT O3 2 C3 C27 CONECT N4 2 C3 N5 CONECT N5 3 N4 C6 C7 CONECT C6 3 N2 N5 O6 CONECT O6 1 C6 CONECT C7 4 N5 H7 H7A H7B CONECT C27 4 O3 H27 H27A H27B CONECT CAA 4 CAH HAA HAAA HAAB CONECT CAB 3 CAC CAK HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAM CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAO HAF CONECT CAG 4 CAH HAG HAGA HAGB CONECT CAH 4 CAA CAG CAI CAP CONECT CAI 2 CAH CAJ CONECT CAJ 2 CAI CAK CONECT CAK 3 CAB CAJ CAL CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAD CAL CAN CONECT CAN 3 N2 CAM CAO CONECT CAO 3 CAF CAN HAO CONECT CAP 4 CAH HAP HAPA HAPB CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP END HET JZZ 46 HETNAM JZZ 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-meth HETNAM 2 JZZ oxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL JZZ C20 H21 N3 O2 RESIDUE K 1 END HET K 1 HETNAM K POTASSIUM ION FORMUL K K1 1+ RESIDUE K00 33 CONECT O5 2 C5 H5 CONECT C5 4 O5 C4 C6 HA CONECT C4 4 C5 O4 C3 HB CONECT O4 2 C4 H4 CONECT C3 4 C4 F1 C2 H3 CONECT F1 1 C3 CONECT C2 4 C3 C1 O6 H2 CONECT C1 3 C2 O1B O1A CONECT O1B 1 C1 CONECT O1A 2 C1 H1A CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT H2 1 C2 CONECT H5 1 O5 CONECT HA 1 C5 CONECT HB 1 C4 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H3 1 C3 CONECT H1A 1 O1A CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H9 1 O9 END HET K00 33 HETNAM K00 (2R,3R,4R,5R,6S)-3-FLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2, HETNAM 2 K00 3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID FORMUL K00 C9 H15 F1 O8 RESIDUE K01 46 CONECT O21 1 C15 CONECT C15 3 O21 C16 N14 CONECT C16 3 C15 S17 C20 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C16 C19 H20 CONECT N14 3 C15 C13 HN14 CONECT C13 3 N14 S12 C5 CONECT S12 2 C13 C7 CONECT C7 3 S12 C6 C8 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C5 3 C13 C6 C4 CONECT C4 3 C5 O22 N3 CONECT O22 1 C4 CONECT N3 3 C4 C2 C23 CONECT C2 4 N3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT C23 4 N3 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET K01 46 HETNAM K01 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAH HETNAM 2 K01 YDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K01 C18 H22 N2 O2 S2 RESIDUE K02 49 CONECT O1 1 C13 CONECT C13 3 O1 C14 N2 CONECT C14 3 C13 S2 C17 CONECT S2 2 C14 C15 CONECT C15 3 S2 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 H17 CONECT N2 3 C13 C12 H2 CONECT C12 3 N2 S1 C4 CONECT S1 2 C12 C6 CONECT C6 3 S1 C5 C7 CONECT C5 3 C6 C11 C4 CONECT C11 4 C5 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C4 3 C12 C5 C3 CONECT C3 3 C4 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C2 C18 CONECT C2 4 N1 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 N2 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET K02 49 HETNAM K02 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMI HETNAM 2 K02 NO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K02 C19 H24 N2 O2 S2 RESIDUE K03 52 CONECT O12 1 C11 CONECT C11 3 O12 C13 N10 CONECT C13 3 C11 S17 C14 CONECT S17 2 C13 C16 CONECT C16 3 S17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT N10 3 C11 C9 H10 CONECT C9 3 N10 S18 C8 CONECT S18 2 C9 C19 CONECT C19 3 S18 C26 C20 CONECT C26 3 C19 C25 C8 CONECT C25 4 C26 C22 H251 H252 CONECT C22 4 C25 C24 C23 C21 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C19 C21 H201 H202 CONECT C8 3 C9 C26 C6 CONECT C6 3 C8 O7 N3 CONECT O7 1 C6 CONECT N3 3 C6 C4 C2 CONECT C4 4 N3 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C2 4 N3 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET K03 52 HETNAM K03 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4 HETNAM 2 K03 ,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K03 C20 H26 N2 O2 S2 RESIDUE K05 41 CONECT N1 2 N2 C11 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 O3 C1' CONECT O3 1 C3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' OH4 CONECT C4' 3 C3' C5' OH3 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OH3 2 C4' HOH3 CONECT OH4 2 C3' HOH4 CONECT C11 3 N1 C12 H112 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 O13 C14 CONECT O13 2 C13 C10 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C25 H15 CONECT C25 3 C15 C16 C29 CONECT C16 3 C25 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C29 H19 CONECT C29 3 C12 C25 C19 CONECT C10 4 O13 H101 H102 H103 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOH3 1 OH3 CONECT HOH4 1 OH4 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET K05 41 HETNAM K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLE HETNAM 2 K05 NE]BENZOHYDRAZIDE FORMUL K05 C19 H16 N2 O4 RESIDUE K0I 52 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N1 H31C H32C CONECT N1 3 C3 C4 HA CONECT C4 3 N1 N3 C5 CONECT N3 2 C4 C7 CONECT C7 3 N3 C8 N2 CONECT C8 3 C7 N4 C9 CONECT N4 2 C8 C12 CONECT C12 3 N4 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N2 2 C7 C6 CONECT C6 3 N2 C5 N5 CONECT C5 3 C4 C6 H5 CONECT N5 3 C6 C22 C13 CONECT C22 4 N5 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C15 C19 CONECT C15 3 C20 C14 C16 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 N5 C14 H131 H132 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HA 1 N1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H19 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 END HET K0I 52 HETSYN K0I 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyrid HETSYN 2 K0I in-2-yl)pyrimidin-4-yl)amino)propanoic acid HETNAM K0I 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3 HETNAM 2 K0I -yl)pyrimidin-4-yl]amino]propanoic acid FORMUL K0I C22 H23 N5 O2 RESIDUE K0L 27 CONECT C1 4 C2 H6 H6A H6B CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 N C6 CONECT C5 3 C6 C7 C8 CONECT N 3 C4 HN1 HN1A CONECT C6 3 C4 C5 H3 CONECT C7 4 C5 H1 H1A H1B CONECT C8 3 C2 C5 O1 CONECT O1 2 C8 C9 CONECT C9 4 O1 C H9 H9A CONECT C 3 C9 O OXT CONECT O 1 C CONECT H6 1 C1 CONECT H6A 1 C1 CONECT H6B 1 C1 CONECT H5 1 C3 CONECT HN1 1 N CONECT HN1A 1 N CONECT H3 1 C6 CONECT H1 1 C7 CONECT H1A 1 C7 CONECT H1B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET K0L 27 HETNAM K0L (4-amino-2,6-dimethylphenoxy)acetic acid FORMUL K0L C10 H13 N1 O3 RESIDUE K10 46 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 N2 C4 CONECT N2 2 C1 C2 CONECT C2 3 N2 N3 H2 CONECT N3 2 C2 C3 CONECT C3 3 N3 C4 N5 CONECT C4 3 C1 C3 C5 CONECT C5 3 C4 N4 C10 CONECT N4 2 C5 N5 CONECT N5 3 C3 N4 C6 CONECT C6 4 N5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 4 C5 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET K10 46 HETNAM K10 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]P HETNAM 2 K10 YRIMIDIN-4-AMINE FORMUL K10 C18 H23 N5 RESIDUE K11 59 CONECT C38 4 N37 H38 H38A H38B CONECT N37 3 C38 C35 HN37 CONECT C35 3 N37 N30 N34 CONECT N30 2 C35 C31 CONECT N34 2 C35 C33 CONECT C33 3 N34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 N30 C32 C24 CONECT C24 3 C31 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 O36 CONECT O36 2 C29 C20 CONECT C20 3 O36 C21 C13 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C13 3 C20 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 C23 CONECT C23 3 C22 C14 N19 CONECT N19 3 C23 C12 HN19 CONECT C12 3 N19 N5 N4 CONECT N5 3 C12 C7 HN5 CONECT C7 3 N5 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C39 C10 CONECT C39 4 C9 F2 F3 F1 CONECT F2 1 C39 CONECT F3 1 C39 CONECT F1 1 C39 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 N4 CONECT N4 2 C12 C6 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN37 1 N37 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 END HET K11 59 HETNAM K11 N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}ox HETNAM 2 K11 y)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol- HETNAM 3 K11 2-amine FORMUL K11 C28 H20 F3 N7 O1 RESIDUE K12 45 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1 4 C2 O5' H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O3' H12 H12A CONECT O3' 2 C12 HO3' CONECT O5' 2 P C1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H1A 1 C1 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H2A 1 C2 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OP3 2 P HOP3 CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET K12 45 HETNAM K12 12-hydroxydodecyl dihydrogen phosphate FORMUL K12 C12 H27 O5 P1 RESIDUE K13 78 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K13 78 HETNAM K13 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 K13 {[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1- HETNAM 3 K13 benzyl-2-hydroxypropyl]carbamate FORMUL K13 C28 H39 N3 O7 S1 RESIDUE K14 80 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K14 80 HETNAM K14 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1- HETNAM 2 K14 benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2- HETNAM 3 K14 methylbutyl]amino}propyl]carbamate FORMUL K14 C29 H40 N2 O8 S1 RESIDUE K15 65 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB ND H7 H8 CONECT ND 3 CG CE C5' CONECT CE 4 ND C11 H10 H11 CONECT C11 4 CE C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 H20 H21 H22 CONECT C5' 4 ND C4' H23 H24 CONECT C4' 4 C5' O4' C3' H25 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H26 CONECT C2' 4 C1' O2' C3' H27 CONECT O2' 2 C2' H28 CONECT C3' 4 C4' C2' O3' H29 CONECT O3' 2 C3' H30 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H31 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H32 H33 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H34 CONECT N1 2 C6 C2 CONECT OXT 2 C H35 CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H10 1 CE CONECT H11 1 CE CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C5' CONECT H24 1 C5' CONECT H25 1 C4' CONECT H26 1 C1' CONECT H27 1 C2' CONECT H28 1 O2' CONECT H29 1 C3' CONECT H30 1 O3' CONECT H31 1 C8 CONECT H32 1 N6 CONECT H33 1 N6 CONECT H34 1 C2 CONECT H35 1 OXT END HET K15 65 HETNAM K15 5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deox HETNAM 2 K15 yadenosine FORMUL K15 C20 H33 N7 O5 RESIDUE K17 15 CONECT BR3 1 C3 CONECT C3 3 BR3 C2 C7 CONECT C2 3 C3 BR2 C1 CONECT BR2 1 C2 CONECT C7 3 C3 N8 C6 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N5 H9 CONECT N5 2 C9 C6 CONECT C6 3 C7 N5 C4 CONECT C4 3 C6 BR4 C1 CONECT BR4 1 C4 CONECT C1 3 C2 C4 BR1 CONECT BR1 1 C1 CONECT HN8 1 N8 CONECT H9 1 C9 END HET K17 15 HETNAM K17 4,5,6,7-TETRABROMO-BENZIMIDAZOLE FORMUL K17 C7 H2 Br4 N2 RESIDUE K19 78 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K19 78 HETNAM K19 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 K19 {(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]ami HETNAM 3 K19 no}-1-benzyl-2-hydroxypropyl]carbamate FORMUL K19 C29 H37 N3 O7 S2 RESIDUE K1R 32 CONECT N1 3 CA1 H1N1 H1N2 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 SAG HG11 HG12 CONECT OE1 1 SAG CONECT N2 3 CA2 H2N1 H2N2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 O21 CONECT SAG 3 CG1 OE1 NAF CONECT NAF 3 SAG SG2 HA CONECT O2 1 C2 CONECT O21 2 C2 HO' CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 NAF CB2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HA1 1 CA1 CONECT H11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HA2 1 CA2 CONECT HA 1 NAF CONECT HO' 1 O21 CONECT HB21 1 CB2 CONECT HB22 1 CB2 END HET K1R 32 HETSYN K1R N-THIOSULFOXIMIDE HETNAM K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMI HETNAM 2 K1R NO)SULFINYL]BUTANOIC ACID FORMUL K1R C7 H15 N3 O5 S2 RESIDUE K20 79 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT O2 2 C1 C3 CONECT C3 3 C2 O2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K20 79 HETNAM K20 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 K20 {(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amin HETNAM 3 K20 o}-1-benzyl-2-hydroxypropyl]carbamate FORMUL K20 C29 H38 N2 O9 S1 RESIDUE K21 62 CONECT C1 3 C2 C6 O58 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 S14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 S14 H131 H132 CONECT S14 2 C4 C13 CONECT C21 3 N11 C22 O23 CONECT C22 4 C21 C24 H221 H222 CONECT O23 1 C21 CONECT C24 4 C22 N27 H241 H242 CONECT N27 3 C24 C30 C34 CONECT C30 4 N27 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C43 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 N27 C33 H341 H342 CONECT C43 4 C32 C52 H431 H432 CONECT C45 3 C48 C52 H45 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C43 C45 C51 CONECT O58 2 C1 C59 CONECT C59 4 O58 H591 H592 H593 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 END HET K21 62 HETSYN K21 K201 HETNAM K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3, HETNAM 2 K21 4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE FORMUL K21 C25 H32 N2 O2 S1 RESIDUE K22 16 CONECT BR1 1 C5 CONECT C5 3 BR1 C2 C7 CONECT C2 3 C5 BR2 C3 CONECT BR2 1 C2 CONECT C7 3 C5 N14 C8 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 S10 N6 CONECT S10 1 C13 CONECT N6 3 C13 C8 H6 CONECT C8 3 C7 N6 C4 CONECT C4 3 C8 BR4 C3 CONECT BR4 1 C4 CONECT C3 3 C2 C4 BR3 CONECT BR3 1 C3 CONECT H6 1 N6 CONECT H14 1 N14 END HET K22 16 HETNAM K22 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE FORMUL K22 C7 H2 Br4 N2 S1 RESIDUE K23 49 CONECT C1 3 CL2 C3 C7 CONECT CL2 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 N8 CONECT C7 3 C1 C6 H7 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 C10 C13 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT C13 3 C5 C9 C14 CONECT C14 3 C13 C15 N24 CONECT C15 3 C14 C16 N22 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 2 C15 C23 CONECT C23 3 N22 N24 H23 CONECT N24 3 C14 C23 C25 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL30 C31 CONECT CL30 1 C29 CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 H32 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT HO11 1 O11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 END HET K23 49 HETNAM K23 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y HETNAM 2 K23 l]-1H-indole-2-carboxylic acid FORMUL K23 C25 H17 Cl2 N3 O2 RESIDUE K25 23 CONECT C2 3 C3 C5 BR1 CONECT C3 3 C2 C4 BR9 CONECT C4 3 C3 C8 BR10 CONECT C5 3 C2 C7 BR11 CONECT N6 3 C8 C13 HN6 CONECT C7 3 C5 C8 N14 CONECT C8 3 C4 N6 C7 CONECT C13 3 N6 N14 N15 CONECT N14 2 C7 C13 CONECT N15 3 C13 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 4 N15 H171 H172 H173 CONECT BR1 1 C2 CONECT BR9 1 C3 CONECT BR10 1 C4 CONECT BR11 1 C5 CONECT HN6 1 N6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET K25 23 HETSYN K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMI HETSYN 2 K25 NE HETNAM K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE FORMUL K25 C9 H7 Br4 N3 RESIDUE K26 71 CONECT CAR 3 CAN CBF HAR CONECT CAN 3 CAR CBD HAN CONECT CBD 3 CAN OAI CAO CONECT OAI 2 CBD HAI CONECT CAO 3 CBD CAS HAO CONECT CAS 3 CAO CBF HAS CONECT CBF 3 CAR CAS CAV CONECT CAV 4 CBF CBI HAV1 HAV2 CONECT CBI 4 CAV PBK NAY HBI CONECT PBK 4 CBI OAJ OAK OAG CONECT OAJ 2 PBK HAJ CONECT OAK 2 PBK HAK CONECT OAG 1 PBK CONECT NAY 3 CBI C HAY CONECT C 3 NAY O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA CBB H CONECT CBB 3 N OAF CBJ CONECT OAF 1 CBB CONECT CBJ 4 CBB CBG NAX HBJ CONECT CBG 4 CBJ CAC CAT HBG CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT CAT 4 CBG CAA HAT1 HAT2 CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT NAX 3 CBJ CAZ HAX CONECT CAZ 3 NAX CAB OAD CONECT CAB 4 CAZ HAB1 HAB2 HAB3 CONECT OAD 1 CAZ CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HAR 1 CAR CONECT HAN 1 CAN CONECT HAI 1 OAI CONECT HAO 1 CAO CONECT HAS 1 CAS CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBI 1 CBI CONECT HAY 1 NAY xxCONECT HAJ 1 OAJ xxCONECT HAK 1 OAK CONECT HA 1 CA CONECT H 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HBJ 1 CBJ CONECT HBG 1 CBG CONECT HAX 1 NAX CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE2 1 CE2 END HET K26 71 HETNAM K26 N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETH HETNAM 2 K26 YLPHOSPHONIC ACID FORMUL K26 C25 H34 N3 O8 P1 RESIDUE K27 39 CONECT C1 4 N2 C2 H11C H12C CONECT C5A 3 C8 C4 C6 CONECT O10 2 N9 H10 CONECT N9 2 O10 C8 CONECT C8 3 C5A N9 H8 CONECT C4 3 C5A C3 H4 CONECT C3 3 C4 N2 H3 CONECT N2 3 C1 C3 C7 CONECT C7 3 N2 C6 H7 CONECT C6 3 C5A C7 H6 CONECT C2 4 C1 C5 H21C H22C CONECT C5 4 C2 N8 H51C H52C CONECT N8 3 C5 C9 C13 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 HA CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT C14 3 C11 N15 O3 CONECT N15 3 C14 H151 H152 CONECT O3 1 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 C9 CONECT H13 1 C13 CONECT HA 1 C10 CONECT H12 1 C12 CONECT H151 1 N15 CONECT H152 1 N15 END HET K27 39 HETNAM K27 4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridiniu HETNAM 2 K27 m-1-yl}propyl)pyridinium FORMUL K27 C15 H18 N4 O2 2+ RESIDUE K2A 80 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K2A 80 HETNAM K2A (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1- HETNAM 2 K2A benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl} HETNAM 3 K2A [(2S)-2-methylbutyl]amino)propyl]carbamate FORMUL K2A C29 H40 N2 O8 S1 RESIDUE K2B 72 CONECT C1 4 C2 C10 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O1 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET K2B 72 HETNAM K2B (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE FORMUL K2B C27 H44 O1 RESIDUE K2C 37 CONECT C7 4 N6 C22 H71 H72 CONECT N6 3 C7 C5 HN6 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C18 C20 CONECT C18 3 C21 N12 C17 CONECT N12 3 C18 C19 HN12 CONECT C19 3 N12 C20 C11 CONECT C20 3 C21 C19 C8 CONECT C8 3 C20 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C19 C10 H11 CONECT O24 1 C5 CONECT C5 3 N6 O24 C23 CONECT C23 3 C22 C5 C16 CONECT C16 3 C23 C17 C15 CONECT C17 3 C18 C16 N13 CONECT N13 3 C17 C14 HN13 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C4 3 C15 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C14 C2 H1 CONECT H71 1 C7 CONECT HN12 1 N12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT H72 1 C7 END HET K2C 37 HETNAM K2C 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carb HETNAM 2 K2C azol-5-one FORMUL K2C C20 H13 N3 O1 RESIDUE K2D 83 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K2D 83 HETNAM K2D (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1- HETNAM 2 K2D benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amin HETNAM 3 K2D o}-2-hydroxypropyl]carbamate FORMUL K2D C30 H42 N2 O8 S1 RESIDUE K2E 82 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT O2 2 C1 C3 CONECT C3 3 C2 O2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K2E 82 HETNAM K2E (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3- HETNAM 2 K2E [(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-b HETNAM 3 K2E enzyl-2-hydroxypropyl}carbamate FORMUL K2E C30 H40 N2 O9 S1 RESIDUE K2N 43 CONECT CAA 4 CAK HAA HAAA H3 CONECT CAB 4 CAX HAB HABA HABB CONECT NAC 3 CAT HNAC HNAA CONECT OAD 1 CAQ CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAU CAV HAJ CONECT CAK 4 CAA OAP HAK H19 CONECT NAL 2 CAR CAW CONECT NAM 2 CAT CAU CONECT NAN 3 CAQ CAU HNAN CONECT NAO 3 CAV CAX HNAO CONECT OAP 2 CAK CAQ CONECT CAQ 3 OAD NAN OAP CONECT CAR 3 NAL CAS CAX CONECT CAS 3 CAH CAI CAR CONECT CAT 3 NAC NAM CAW CONECT CAU 3 CAJ NAM NAN CONECT CAV 3 CAJ NAO CAW CONECT CAW 3 NAL CAT CAV CONECT CAX 4 CAB NAO CAR HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT H3 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HNAO 1 NAO CONECT HAX 1 CAX CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT H19 1 CAK END HET K2N 43 HETNAM K2N ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido HETNAM 2 K2N [3,4-b]pyrazin-7-yl]carbamate FORMUL K2N C17 H19 N5 O2 RESIDUE K2Q 27 CONECT OAA 1 CAK CONECT CAK 3 OAA OAB CAL CONECT OAB 2 CAK HAB CONECT CAL 3 CAK CAI CAG CONECT CAI 4 CAL CAN HAI1 HAI2 CONECT CAG 3 CAL CAO HAG CONECT CAO 4 CAG OAD CAF CAM CONECT OAD 2 CAO HAD CONECT CAF 3 CAO CAE HAF CONECT CAE 3 CAF CAH HAE CONECT CAH 4 CAE OAJ HAH1 HAH2 CONECT OAJ 2 CAH CAN CONECT CAN 4 CAI OAJ CAM HAN CONECT CAM 4 CAO CAN OAC HAM CONECT OAC 2 CAM HAC CONECT HAB 1 OAB CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG 1 CAG CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAM 1 CAM CONECT HAC 1 OAC END HET K2Q 27 HETNAM K2Q (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z) HETNAM 2 K2Q ,7-diene-8-carboxylic acid FORMUL K2Q C10 H12 O5 RESIDUE K2Z 82 CONECT CAU 4 CAS NBL HAU HAUA CONECT CAS 4 CAU NBK HAS HASA CONECT NBK 3 CAS CAE CAT CONECT CAE 4 NBK HAE HAEA HAEB CONECT CAT 4 NBK CAV HAT HATA CONECT CAV 4 CAT NBL HAV HAVA CONECT NBL 3 CAU CAV CAR CONECT CAR 4 NBL CAP HAR HARA CONECT CAP 4 CAR CAQ HAP HAPA CONECT CAQ 4 CAP NAY HAQ HAQA CONECT NAY 3 CAQ CBF HNAY CONECT CBF 3 NAY OAH CBM CONECT OAH 1 CBF CONECT CBM 4 CBF OAI CBJ HBM CONECT OAI 2 CBM HOAI CONECT CBJ 4 CBM CAO NBA HBJ CONECT CAO 4 CBJ CAA HAO HAOA CONECT CAA 4 CAO HAA HAAA HAAB CONECT NBA 3 CBJ C HNBA CONECT C 3 NBA O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT N 3 CA CBD HN CONECT CBD 3 N OAF OBB CONECT OAF 1 CBD CONECT OBB 2 CBD CAW CONECT CAW 4 OBB CBG HAW HAWA CONECT CBG 3 CAW CAM CAN CONECT CAM 3 CBG CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CBG CAL HAN CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAY 1 NAY CONECT HBM 1 CBM CONECT HOAI 1 OAI CONECT HBJ 1 CBJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNBA 1 NBA CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HN 1 N CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAN 1 CAN END HET K2Z 82 HETNAM K2Z benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-met HETNAM 2 K2Z hylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}- HETNAM 3 K2Z 3-methylbutyl]carbamate FORMUL K2Z C27 H45 N5 O5 RESIDUE K30 61 CONECT C28 4 N25 H28 H28A H28B CONECT C22 4 N11 H22 H22A H22B CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C19 3 C18 C20 H19 CONECT C16 3 C17 C15 H16 CONECT C20 3 C19 C15 H20 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C4 H9 CONECT C27 4 C26 C12 H27 H27A CONECT C26 4 C27 N25 H26 H26A CONECT C2 3 C3 C1 H2 CONECT C24 4 C23 N25 H24 H24A CONECT C 4 C3 N H HA CONECT C14 4 C1 O21 H14 H14A CONECT C15 3 C16 C20 C1 CONECT C8 3 C7 C9 F13 CONECT C5 3 C6 C4 F CONECT C4 3 C9 C5 C3 CONECT C12 4 C27 C23 N11 H12 CONECT C3 3 C2 C C4 CONECT C23 4 C24 C12 F29 H23 CONECT C10 3 N N11 O CONECT C1 4 C2 C14 C15 N CONECT N25 3 C28 C26 C24 CONECT N 3 C C10 C1 CONECT N11 3 C22 C12 C10 CONECT O21 2 C14 HO21 CONECT O 1 C10 CONECT F13 1 C8 CONECT F 1 C5 CONECT F29 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H 1 C CONECT HA 1 C CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H23 1 C23 CONECT HO21 1 O21 CONECT H2 1 C2 END HET K30 61 HETNAM K30 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methy HETNAM 2 K30 lpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2, HETNAM 3 K30 5-dihydro-1H-pyrrole-1-carboxamide FORMUL K30 C25 H28 F3 N3 O2 RESIDUE K32 16 CONECT BR1 1 C5 CONECT C5 3 BR1 C2 C7 CONECT C2 3 C5 BR2 C3 CONECT BR2 1 C2 CONECT C7 3 C5 N14 C8 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 O10 N6 CONECT O10 1 C13 CONECT N6 3 C13 C8 H6 CONECT C8 3 C7 N6 C4 CONECT C4 3 C8 BR3 C3 CONECT BR3 1 C4 CONECT C3 3 C2 C4 BR4 CONECT BR4 1 C3 CONECT H14 1 N14 CONECT H6 1 N6 END HET K32 16 HETNAM K32 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE FORMUL K32 C7 H2 Br4 N2 O1 RESIDUE K36 64 CONECT C7 4 O8 C1 H1 H2 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H18 CONECT C4 3 C3 C5 H28 CONECT C5 3 C4 C6 H29 CONECT C6 3 C1 C5 H30 CONECT N11 3 C9 C12 H4 CONECT C12 4 N11 C17 C13 H5 CONECT C17 3 C12 O18 N19 CONECT O18 1 C17 CONECT C13 4 C12 C14 H6 H7 CONECT C14 4 C13 C15 C16 H8 CONECT C15 4 C14 H9 H10 H11 CONECT C16 4 C14 H12 H13 H14 CONECT N19 3 C17 C20 H15 CONECT C20 4 N19 C21 C24 H16 CONECT C21 4 C20 O22 S1 H17 CONECT O22 2 C21 H19 CONECT C24 4 C20 C25 H20 H21 CONECT C25 4 C24 C26 C29 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 N28 H25 H26 CONECT N28 3 C27 C29 H27 CONECT C29 3 C25 N28 O30 CONECT O30 1 C29 CONECT S1 4 C21 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 H31 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C2 CONECT H18 1 C3 CONECT H28 1 C4 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H4 1 N11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 N19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 N28 CONECT H31 1 O3 END HET K36 64 HETNAM K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-h HETNAM 2 K36 ydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic HETNAM 3 K36 acid FORMUL K36 C21 H31 N3 O8 S1 RESIDUE K37 19 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 S CONECT S 2 C9 C11 CONECT C11 4 S H111 H112 H113 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET K37 19 HETSYN K37 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE HETNAM K37 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE FORMUL K37 C8 H4 Br4 N2 S1 RESIDUE K3G 53 CONECT P1 4 O37 O38 O39 O40 CONECT O1 1 MO1 CONECT O2 1 MO2 CONECT O3 1 MO3 CONECT O4 1 MO4 CONECT O5 1 MO5 CONECT O6 1 MO6 CONECT O7 1 MO7 CONECT O8 1 MO8 CONECT O9 1 MO9 CONECT O10 1MO10 CONECT O11 1MO11 CONECT O12 1MO12 CONECT O13 2 MO1 MO2 CONECT O14 2 MO1 MO3 CONECT O15 2 MO1 MO4 CONECT O16 2 MO1 MO5 CONECT O17 2 MO2 MO5 CONECT O18 2 MO2 MO6 CONECT O19 2 MO3 MO6 CONECT O20 2 MO3 MO4 CONECT O21 2 MO4 MO7 CONECT O22 2 MO5 MO7 CONECT O23 2 MO2 MO8 CONECT O24 2 MO3 MO9 CONECT O25 2 MO4 MO10 CONECT O26 2 MO5 MO11 CONECT O27 2 MO8 MO11 CONECT O28 2 MO6 MO8 CONECT O29 2 MO6 MO9 CONECT O30 2 MO9 MO10 CONECT O31 2 MO7 MO10 CONECT O32 2 MO7 MO11 CONECT O33 2 MO8 MO12 CONECT O34 2 MO9 MO12 CONECT O35 2MO10 MO12 CONECT O36 2MO11 MO12 CONECT O37 2 MO1 P1 CONECT O38 2 MO8 P1 CONECT O39 2 MO5 P1 CONECT O40 2MO10 P1 END HET K3G 53 HETNAM K3G Phosphomolybdate keggin FORMUL K3G Mo12 O40 P1 1+ RESIDUE K44 24 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 2 C6 C9 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 3 C7 C9 C12 CONECT C9 3 N5 N8 N10 CONECT N10 3 C9 C11 C14 CONECT C11 4 N10 H111 H112 H113 CONECT C12 4 N8 C14 H121 H122 CONECT C14 4 N10 C12 H141 H142 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET K44 24 HETSYN K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMI HETSYN 2 K44 DAZOLE HETNAM K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2- HETNAM 2 K44 A]BENZIMIDAZOLE FORMUL K44 C10 H7 Br4 N3 RESIDUE K4E 55 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 O1 CONECT O1 2 C6 C7 CONECT C7 4 O1 H5 H6 H7 CONECT CL1 1 C3 CONECT C8 4 N1 C9 H8 H9 CONECT C9 3 C8 O2 N2 CONECT O2 1 C9 CONECT N2 3 C9 C10 H10 CONECT C10 4 N2 C11 C13 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C15 H14 H15 CONECT C13 4 C10 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C12 C14 N3 H20 CONECT N3 3 C15 C16 C18 CONECT C16 3 N3 O3 N4 CONECT O3 1 C16 CONECT N4 3 C16 C17 H21 CONECT C17 3 N4 C18 C22 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 3 C17 C21 H25 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 N2 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 N4 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 END HET K4E 55 HETNAM K4E N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-d HETNAM 2 K4E ihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide FORMUL K4E C22 H25 Cl1 N4 O3 RESIDUE K4F 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 N1 H6 CONECT C8 4 C7 C9 C10 O1 CONECT C9 4 C8 H7 H8 H9 CONECT C10 4 C8 H10 H11 H12 CONECT O1 2 C8 C11 CONECT C11 3 O1 O2 N1 CONECT O2 1 C11 CONECT N1 3 C7 C11 C12 CONECT C12 3 N1 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 H14 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 O3 N2 CONECT O3 1 C18 CONECT N2 3 C18 C19 H17 CONECT C19 3 N2 C20 C23 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C24 H20 CONECT C23 3 C19 C24 N3 CONECT C24 3 C22 C23 C25 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 N3 H23 CONECT N3 2 C23 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 N2 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 END HET K4F 56 HETNAM K4F 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl HETNAM 2 K4F ]-N-(quinolin-8-yl)benzamide FORMUL K4F C27 H23 N3 O3 RESIDUE K51 43 CONECT N4 1 C13 CONECT C13 2 N4 C10 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 C5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C5 3 C7 C6 N2 CONECT C6 3 C5 N3 H6 CONECT N3 2 C6 C1 CONECT C1 3 N3 C2 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 N5 CONECT N1 2 C4 N2 CONECT N2 3 C5 C1 N1 CONECT N5 3 C4 C14 HN5 CONECT C14 4 N5 C15 C16 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET K51 43 HETNAM K51 4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMID HETNAM 2 K51 AZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE FORMUL K51 C18 H19 N5 O1 RESIDUE K53 79 CONECT C2 3 C3 C7 O19 CONECT C3 3 C2 C4 O29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 O19 O29 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT O19 2 C2 C18 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT N24 3 C25 C26 C43 CONECT C25 4 N24 C29 H25 H25A CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 C21 C25 O28 H29 CONECT O29 2 C3 C18 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 O46 CONECT C43 3 N24 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT O46 2 C42 HO46 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT HO46 1 O46 END HET K53 79 HETSYN K53 (5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-met HETSYN 2 K53 hylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2 HETSYN 3 K53 -hydroxyphenyl)-2-oxooxazolidine-5-carboxamide HETNAM K53 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-met HETNAM 2 K53 hylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxy HETNAM 3 K53 phenyl)-2-oxo-1,3-oxazolidine-5-carboxamide FORMUL K53 C31 H35 N3 O9 S1 RESIDUE K54 80 CONECT C1 3 N1 S1 H1 CONECT F1 1 C46 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT F2 1 C46 CONECT C3 3 S1 C2 C4 CONECT F3 1 C46 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT N24 3 C25 C26 C43 CONECT C25 4 N24 C29 H25 H25A CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 C21 C25 O28 H29 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 C46 CONECT C43 3 N24 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C46 4 F1 F2 F3 C42 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 END HET K54 80 HETSYN K54 (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylp HETSYN 2 K54 ropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3- HETSYN 3 K54 [2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide HETNAM K54 (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-me HETNAM 2 K54 thylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2- HETNAM 3 K54 (trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide FORMUL K54 C32 H33 F3 N4 O6 S2 RESIDUE K55 60 CONECT O25 2 C1 HO25 CONECT O26 1 C1 CONECT C1 3 O25 O26 C2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O33 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O33 2 C9 C21 CONECT C21 4 O33 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT C12 4 C8 N27 H12 H12A CONECT N27 3 C12 C13 HN27 CONECT C13 3 N27 O28 C14 CONECT O28 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 F29 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 F30 F31 F32 CONECT F29 1 C15 CONECT F30 1 C20 CONECT F31 1 C20 CONECT F32 1 C20 CONECT HO25 1 O25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN27 1 N27 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET K55 60 HETSYN K55 (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylam HETSYN 2 K55 ino)methyl]benzyl} butyric acid HETNAM K55 (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phen HETNAM 2 K55 yl]carbonyl}amino)methyl]benzyl}butanoic acid FORMUL K55 C24 H27 F4 N1 O4 RESIDUE K57 74 CONECT C1 3 C2 C6 H36 CONECT C2 3 C1 C3 H37 CONECT C3 3 C2 C4 H38 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O33 CONECT C7 4 C5 H32 H33 H34 CONECT C8 3 C4 O34 N9 CONECT O33 2 C6 H35 CONECT O34 1 C8 CONECT C13 3 O26 C12 N14 CONECT N9 3 C8 C10 H31 CONECT O26 1 C13 CONECT C12 4 C13 C10 O25 H22 CONECT C19 3 C11 C20 C24 CONECT C11 4 C19 C10 H24 H25 CONECT C22 3 C21 C23 H28 CONECT C10 4 N9 C12 C11 H23 CONECT O25 2 C12 H21 CONECT C20 3 C19 C21 H30 CONECT C24 3 C19 C23 H26 CONECT C21 3 C22 C20 H29 CONECT C23 3 C22 C24 H27 CONECT C29 3 O32 C15 N30 CONECT N14 3 C13 C15 C18 CONECT O32 1 C29 CONECT C15 4 C29 N14 C16 H11 CONECT C16 4 C15 C27 C28 S17 CONECT C18 4 N14 S17 H19 H20 CONECT C27 4 C16 H13 H14 H15 CONECT C28 4 C16 H16 H17 H18 CONECT S17 2 C16 C18 CONECT N30 3 C29 C31 H10 CONECT C31 4 N30 C35 C67 C71 CONECT C35 4 C31 H7 H8 H9 CONECT C67 4 C31 H1 H2 H3 CONECT C71 4 C31 H4 H5 H6 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H35 1 O33 CONECT H31 1 N9 CONECT H22 1 C12 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H28 1 C22 CONECT H23 1 C10 CONECT H21 1 O25 CONECT H30 1 C20 CONECT H26 1 C24 CONECT H29 1 C21 CONECT H27 1 C23 CONECT H11 1 C15 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H10 1 N30 CONECT H7 1 C35 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H1 1 C67 CONECT H2 1 C67 CONECT H3 1 C67 CONECT H4 1 C71 CONECT H5 1 C71 CONECT H6 1 C71 END HET K57 74 HETSYN K57 KNI-577 HETNAM K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2- HETNAM 2 K57 methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3 HETNAM 3 K57 -thiazolidine-4-carboxamide FORMUL K57 C28 H37 N3 O5 S1 RESIDUE K5E 35 CONECT S 1 C8 CONECT C1 3 O1 C2 C6 CONECT N1 3 C7 C8 HN1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 H15 CONECT O2 2 C11 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 N1 C5 C10 H7 CONECT C8 3 S N1 N2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C7 C9 C11 CONECT C11 4 O2 C10 C12 H16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 N2 CONECT H16 1 C11 END HET K5E 35 HETNAM K5E (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexah HETNAM 2 K5E ydroquinazoline-2(1H)-thione FORMUL K5E C14 H16 N2 O2 S1 RESIDUE K5Q 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C15 CONECT C9 3 C8 C12 C16 CONECT C10 3 C5 C7 C18 CONECT C11 3 C6 C12 O29 CONECT C12 3 C9 C11 O28 CONECT C13 3 C7 C14 C15 CONECT C14 3 C13 C18 N23 CONECT C15 3 C8 C13 H15 CONECT C16 3 C9 O24 O26 CONECT C17 3 C21 O25 O27 CONECT C18 4 C10 C14 H181 H182 CONECT C19 4 C20 O28 H191 H192 CONECT C20 4 C19 C22 O29 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT N23 2 C14 O30 CONECT O24 2 C16 H24 CONECT O25 1 C17 CONECT O26 1 C16 CONECT O27 2 C17 H27 CONECT O28 2 C12 C19 CONECT O29 2 C11 C20 CONECT O30 2 N23 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H27 1 O27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H30 1 O30 END HET K5Q 49 HETNAM K5Q (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]met HETNAM 2 K5Q hyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodio HETNAM 3 K5Q xine-5-carboxylic acid FORMUL K5Q C22 H19 N1 O7 RESIDUE K60 81 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O29 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 O29 H18 H18A CONECT O29 2 C3 C18 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H32 H32A CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H25 H25A CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 4 C41 F1 F2 F3 CONECT F1 1 C46 CONECT F2 1 C46 CONECT F3 1 C46 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 END HET K60 81 HETSYN K60 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-met HETSYN 2 K60 hylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-( HETSYN 3 K60 trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide HETNAM K60 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-meth HETNAM 2 K60 ylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo HETNAM 3 K60 -3-[3-(trifluoromethyl)phenyl]-5-oxazolidinecarboxamide FORMUL K60 C32 H34 F3 N3 O8 S1 RESIDUE K62 83 CONECT O45 1 C46 CONECT C46 3 O45 C47 C41 CONECT C47 4 C46 H47 H47A H47B CONECT C41 3 C46 C40 C42 CONECT C40 3 C41 C45 H40 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 N24 CONECT N24 3 C43 C26 C25 CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C25 4 N24 C29 H25 H25A CONECT C29 4 O28 C25 C21 H29 CONECT C21 3 C29 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H32 H32A CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H16 H16A CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 H15 H15A H15B CONECT C14 4 C13 H14 H14A H14B CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O29 C2 CONECT O29 2 C3 C18 CONECT C2 3 C7 C3 O19 CONECT O19 2 C2 C18 CONECT C18 4 O29 O19 H18 H18A CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H18A 1 C18 END HET K62 83 HETSYN K62 (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol- HETSYN 2 K62 5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxyp HETSYN 3 K62 ropyl}-2-oxo-1,3-oxazolidine-5-carboxamide HETNAM K62 (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol- HETNAM 2 K62 5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenyl HETNAM 3 K62 methyl)propyl]-2-oxo-5-oxazolidinecarboxamide FORMUL K62 C33 H37 N3 O9 S1 RESIDUE K64 78 CONECT C1 3 C2 C6 H33 CONECT C2 3 C1 C3 H32 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 O60 CONECT C9 4 C5 H35 H36 H37 CONECT C13 3 C4 N14 O62 CONECT N14 3 C13 C15 H30 CONECT C15 4 N14 C16 C17 H22 CONECT C16 4 C15 C27 H23 H24 CONECT C17 3 C15 C19 O41 CONECT C19 4 C17 N20 O44 H20 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 C53 H11 CONECT C22 4 C21 S23 C45 C49 CONECT S23 2 C22 C24 CONECT C24 4 N20 S23 H12 H13 CONECT C27 3 C16 C30 C34 CONECT C30 3 C27 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C31 C33 H27 CONECT C33 3 C32 C34 H28 CONECT C34 3 C27 C33 H29 CONECT O41 1 C17 CONECT O44 2 C19 H21 CONECT C45 4 C22 H14 H15 H16 CONECT C49 4 C22 H17 H18 H19 CONECT C53 3 C21 N55 O57 CONECT N55 3 C53 C56 H10 CONECT C56 4 N55 C63 H8 H9 CONECT O57 1 C53 CONECT O60 2 C6 H34 CONECT O62 1 C13 CONECT C63 3 C56 C66 C70 CONECT C66 3 C63 C67 H7 CONECT C67 3 C66 C68 H6 CONECT C68 3 C67 C69 H5 CONECT C69 3 C68 C70 H4 CONECT C70 3 C63 C69 C75 CONECT C75 4 C70 H1 H2 H3 CONECT H33 1 C1 CONECT H32 1 C2 CONECT H31 1 C3 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H30 1 N14 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H20 1 C19 CONECT H11 1 C21 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H21 1 O44 CONECT H14 1 C45 CONECT H15 1 C45 CONECT H16 1 C45 CONECT H17 1 C49 CONECT H18 1 C49 CONECT H19 1 C49 CONECT H10 1 N55 CONECT H8 1 C56 CONECT H9 1 C56 CONECT H34 1 O60 CONECT H7 1 C66 CONECT H6 1 C67 CONECT H5 1 C68 CONECT H4 1 C69 CONECT H1 1 C75 CONECT H2 1 C75 CONECT H3 1 C75 END HET K64 78 HETSYN K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX HETSYN 2 K64 Y-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL HETSYN 3 K64 -1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 K64 YL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACI HETNAM 3 K64 D 2-METHYL-BENZYLAMIDE FORMUL K64 C32 H37 N3 O5 S1 RESIDUE K66 29 CONECT C1 3 C2 C6 BR19 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 N23 CONECT C4 3 C3 C5 BR13 CONECT C5 3 C4 C6 BR15 CONECT C6 3 C1 C5 BR17 CONECT BR13 1 C4 CONECT BR15 1 C5 CONECT BR17 1 C6 CONECT BR19 1 C1 CONECT N21 2 C2 C25 CONECT N23 3 C3 C25 C34 CONECT C25 3 N21 N23 N28 CONECT N28 3 C25 C30 C32 CONECT C30 4 N28 H30 H30A H30B CONECT C32 4 N28 H32 H32A H32B CONECT C34 4 N23 C36 H34 H34A CONECT C36 3 C34 O38 O40 CONECT O38 2 C36 HO38 CONECT O40 1 C36 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO38 1 O38 END HET K66 29 HETNAM K66 [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1 HETNAM 2 K66 -yl]acetic acid FORMUL K66 C11 H9 Br4 N3 O2 RESIDUE K68 21 CONECT C1 3 C2 C6 BR13 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 N25 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 BR17 CONECT C6 3 C1 C5 BR15 CONECT BR13 1 C1 CONECT BR15 1 C6 CONECT BR17 1 C5 CONECT BR19 1 C4 CONECT N21 2 C2 C23 CONECT C23 3 N21 N25 H23 CONECT N25 3 C3 C23 C28 CONECT C28 4 N25 C30 H28 H28A CONECT C30 3 C28 O32 O34 CONECT O32 1 C30 CONECT O34 2 C30 HO34 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO34 1 O34 END HET K68 21 HETNAM K68 (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid FORMUL K68 C9 H4 Br4 N2 O2 RESIDUE K6H 16 CONECT OAB 1 CAI CONECT CAI 3 OAB OAG CAE CONECT OAG 2 CAI CAK CONECT CAE 3 CAI CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 4 OAG CAF CAJ HAK CONECT CAJ 4 CAK CLAD CAH HAJ CONECT CLAD 1 CAJ CONECT CAH 3 CAJ OAA OAC CONECT OAA 1 CAH CONECT OAC 2 CAH HAC CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAC 1 OAC END HET K6H 16 HETSYN K6H 5-CHLOROMUCONOLACTONE HETNAM K6H (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl] HETNAM 2 K6H ethanoic acid FORMUL K6H C6 H5 Cl1 O4 RESIDUE K6X 15 CONECT C1 3 C2 C6 BR13 CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 N21 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 BR17 CONECT C6 3 C1 C5 BR15 CONECT BR13 1 C1 CONECT BR15 1 C6 CONECT BR17 1 C5 CONECT BR19 1 C4 CONECT N21 3 C3 N23 HN21 CONECT N23 2 N21 C25 CONECT C25 3 C2 N23 BR28 CONECT BR28 1 C25 CONECT HN21 1 N21 END HET K6X 15 HETNAM K6X 3,4,5,6,7-pentabromo-1H-indazole FORMUL K6X C7 H1 Br5 N2 RESIDUE K74 29 CONECT C1 3 C2 C6 BR32 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C5 BR38 CONECT C5 3 C4 C6 BR36 CONECT C6 3 C1 C5 BR34 CONECT N13 2 C2 C15 CONECT C15 3 N13 N17 S20 CONECT N17 3 C3 C15 C40 CONECT S20 2 C15 C22 CONECT C22 4 S20 C24 H22 H22A CONECT C24 3 C22 N26 O28 CONECT N26 3 C24 C30 HN26 CONECT O28 1 C24 CONECT C30 4 N26 H30 H30A H30B CONECT BR32 1 C1 CONECT BR34 1 C6 CONECT BR36 1 C5 CONECT BR38 1 C4 CONECT C40 4 N17 H40 H40A H40B CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN26 1 N26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET K74 29 HETNAM K74 N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazo HETNAM 2 K74 l-2-yl)sulfanyl]acetamide FORMUL K74 C11 H9 Br4 N3 O1 S1 RESIDUE K7I 47 CONECT CAK 3 CAI CAR HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAR HAL CONECT CAR 3 CAK CAL CAM CONECT CAM 4 CAR CAV HAM HAMA CONECT CAV 4 CAM NAO CAT HAV CONECT OAG 2 CAT HOAG CONECT NAO 3 CAV CAQ HNAO CONECT CAQ 3 NAO OAF CAU CONECT OAF 1 CAQ CONECT CAU 4 CAQ CAC NAN HAU CONECT CAC 4 CAU HAC HACA HACB CONECT NAN 3 CAU C HNAN CONECT C 3 NAN O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA HB HBA HBB CONECT N 3 CA HN HNA CONECT CAT 4 CAV OAG CAB HAT CONECT CAB 4 CAT HAB HABA HABB CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV CONECT HOAG 1 OAG CONECT HNAO 1 NAO CONECT HAU 1 CAU CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAN 1 NAN CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HN 1 N CONECT HNA 1 N CONECT HAT 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET K7I 47 HETSYN K7I ALA-ALA-PHE-CHLOROMETHYL KETONE HETNAM K7I L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alanina HETNAM 2 K7I mide FORMUL K7I C16 H25 N3 O3 RESIDUE K7J 72 CONECT CAF 3 OAU CAE N CONECT OAU 1 CAF CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE CAB HAD HADA CONECT CAB 3 CAD OAA OAC CONECT OAA 1 CAB CONECT OAC 2 CAB HOAC CONECT N 3 CAF CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAJ CONECT O 1 C CONECT CB 4 CA HB HBC HBE CONECT NAJ 3 C CAK HNAJ CONECT CAK 4 NAJ CAL CAX HAK CONECT CAL 3 CAK OAY NAM CONECT OAY 1 CAL CONECT CAX 4 CAK HAX HAXA HAXB CONECT NAM 3 CAL CAN CAZ CONECT CAN 4 NAM CAO CBB HAN CONECT CAO 3 CAN OBC NAP CONECT OBC 1 CAO CONECT CBB 4 CAN CBA HBB HBBA CONECT CBA 4 CBB CAZ HBA HBAA CONECT CAZ 4 NAM CBA HAZ HAZA CONECT CAR 4 OAE CAQ CAS HAR CONECT OAE 2 CAR HOAE CONECT CAQ 4 CAR NAP CBD HAQ CONECT NAP 3 CAO CAQ HNAP CONECT CBD 4 CAQ CBG HBD HBDA CONECT CBG 3 CBD CBF CBH CONECT CBF 3 CBG CBI HBF CONECT CBH 3 CBG CBK HBH CONECT CBI 3 CBF CBJ HBI CONECT CBK 3 CBH CBJ HBK CONECT CBJ 3 CBI CBK HBJ CONECT CAS 4 CAR CL1 HAS HASA CONECT CL1 1 CAS CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAC 1 OAC CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBC 1 CB CONECT HBE 1 CB CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAN 1 CAN CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HOAE 1 OAE CONECT HAQ 1 CAQ CONECT HNAP 1 NAP CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET K7J 72 HETSYN K7J SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE HETNAM K7J N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c HETNAM 2 K7J hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide FORMUL K7J C25 H35 Cl1 N4 O7 RESIDUE K80 32 CONECT CAJ 3 CAK CAI H1 CONECT CAK 3 CAJ CAL H2 CONECT CAL 3 CAK CAO CAM CONECT CAO 4 CAL H3 H4 H5 CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAI H7 CONECT CAI 3 CAJ CAN CAC CONECT CAC 4 CAI NAD CAB H8 CONECT NAD 3 CAC CAE H9 CONECT CAE 4 NAD CAF CAA H11 CONECT CAF 4 CAE H12 H13 H14 CONECT CAA 4 CAE OAH CAB H15 CONECT OAH 2 CAA H16 CONECT CAB 4 CAC CAA OAG H17 CONECT OAG 2 CAB H18 CONECT H1 1 CAJ CONECT H2 1 CAK CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAC CONECT H9 1 NAD CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAF CONECT H15 1 CAA CONECT H16 1 OAH CONECT H17 1 CAB CONECT H18 1 OAG END HET K80 32 HETNAM K80 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3, HETNAM 2 K80 4-diol FORMUL K80 C12 H17 N1 O2 RESIDUE K83 71 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET K83 71 HETNAM K83 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul HETNAM 2 K83 fonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzami HETNAM 3 K83 de FORMUL K83 C28 H34 N2 O6 S1 RESIDUE K84 67 CONECT C21 3 C22 CAV H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT OAA 1 CAZ CONECT CAD 3 CAG CAH HAD CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAD NAS HAH CONECT CAK 3 CAG CAW HAK CONECT NAL 2 NAT CAX CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM CAP HAN HANA CONECT CAO 4 CAM CAQ HAO HAOA CONECT CAP 4 CAN CAR HAP HAPA CONECT CAQ 4 CAO CAV HAQ HAQA CONECT CAR 4 CAP CAZ HAR HARA CONECT NAS 2 CAH CAW CONECT NAT 2 NAL CAY CONECT OAU 2 CAX CAY CONECT CAV 4 C21 CAQ HAV HAVA CONECT CAW 3 CAK NAS CAX CONECT CAX 3 NAL OAU CAW CONECT CAY 3 NAT OAU CAZ CONECT CAZ 3 OAA CAR CAY CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET K84 67 HETNAM K84 (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-e HETNAM 2 K84 n-1-one FORMUL K84 C25 H37 N3 O2 RESIDUE K85 43 CONECT F19 1 C17 CONECT C17 4 F19 F20 F18 C13 CONECT F20 1 C17 CONECT F18 1 C17 CONECT C13 3 C17 C14 C12 CONECT C14 3 C13 C9 H1 CONECT C12 3 C13 C11 H2 CONECT C11 3 C12 O15 C10 CONECT O15 2 C11 C16 CONECT C16 4 O15 H3 H4 H5 CONECT C10 3 C11 C9 H6 CONECT C9 3 C14 C10 C6 CONECT C6 3 C9 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 N4 H7 CONECT N5 2 C6 N4 CONECT N4 3 C8 N5 C3 CONECT C3 4 N4 C2 H8 H9 CONECT C2 4 C3 C1 H10 H11 CONECT C1 3 C2 O O1' CONECT O 1 C1 CONECT O1' 2 C1 C2' CONECT C2' 4 O1' C4' C3' H12 CONECT C4' 4 C2' H13 H14 H15 CONECT C3' 4 C2' H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C12 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C10 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C2' CONECT H13 1 C4' CONECT H14 1 C4' CONECT H15 1 C4' CONECT H16 1 C3' CONECT H17 1 C3' CONECT H18 1 C3' END HET K85 43 HETSYN K85 KPT-185 HETNAM K85 propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]- HETNAM 2 K85 1H-1,2,4-triazol-1-yl}propanoate FORMUL K85 C16 H18 F3 N3 O3 RESIDUE K88 47 CONECT CAC 4 NAA HAC1 HAC2 HAC3 CONECT NAA 3 CAC CAD SAB CONECT CAD 4 NAA HAD1 HAD2 HAD3 CONECT SAB 4 NAA OAE OAF CAG CONECT OAE 1 SAB CONECT OAF 1 SAB CONECT CAG 3 SAB CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ CAM CONECT CAL 3 CAG CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAI CAK NAO CONECT NAO 3 CAJ CAN HAO CONECT CAN 3 NAO OAZ CAM CONECT OAZ 1 CAN CONECT CAM 3 CAI CAN CAP CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR NAU CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAV CAT CONECT CAV 4 CAS CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAT HAY1 HAY2 CONECT CAT 3 CAS CAY NAU CONECT NAU 3 CAQ CAT HAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 NAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY END HET K88 47 HETNAM K88 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL- HETNAM 2 K88 2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE FORMUL K88 C19 H21 N3 O3 S1 RESIDUE K8A 16 CONECT C1 3 N3 N5 C6 CONECT N2 3 N3 N4 H1 CONECT N3 2 C1 N2 CONECT N4 2 N2 N5 CONECT N5 2 C1 N4 CONECT C6 3 C1 C8 C9 CONECT N7 2 C9 C12 CONECT C8 3 C6 C10 H2 CONECT C9 3 C6 N7 H3 CONECT C10 3 C8 BR1 C12 CONECT BR1 1 C10 CONECT C12 3 N7 C10 H4 CONECT H1 1 N2 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C12 END HET K8A 16 HETNAM K8A 3-bromo-5-(2H-tetrazol-5-yl)pyridine FORMUL K8A C6 H4 Br1 N5 RESIDUE K8X 15 CONECT C1 3 C2 C6 I13 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 N25 CONECT C4 3 C3 C5 I19 CONECT C5 3 C4 C6 I17 CONECT C6 3 C1 C5 I15 CONECT I13 1 C1 CONECT I15 1 C6 CONECT I17 1 C5 CONECT I19 1 C4 CONECT N21 3 C2 C23 HN21 CONECT C23 3 N21 N25 H23 CONECT N25 2 C3 C23 CONECT H23 1 C23 CONECT HN21 1 N21 END HET K8X 15 HETNAM K8X 4,5,6,7-tetraiodo-1H-benzimidazole FORMUL K8X C7 H2 I4 N2 RESIDUE K91 29 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C8 C12 N14 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT CL18 1 C11 CONECT O19 2 C1 HO19 CONECT CL20 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET K91 29 HETNAM K91 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol FORMUL K91 C15 H9 Cl2 N1 O2 RESIDUE K95 93 CONECT CBH 3 CAX OAD N CONECT CAX 4 CBH CBL HAX HAXA CONECT CBL 3 CAX CAR CAS CONECT CAR 3 CBL CAL HAR CONECT CAL 3 CAR CAJ HAL CONECT CAJ 3 CAL CAM HAJ CONECT CAM 3 CAJ CAS HAM CONECT CAS 3 CBL CAM HAS CONECT OAD 1 CBH CONECT N 3 CBH CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA SBF HB HBA CONECT SBF 2 CB CAA CONECT CAA 4 SBF HAA HAAA HAAB CONECT C 3 CA O NBD CONECT O 1 C CONECT CBK 3 OAG CBR NBV CONECT NBD 3 C CBS HNBD CONECT OAG 1 CBK CONECT CBR 4 CBK CBS OAI HBR CONECT CBM 3 CBB CAU CAT CONECT CBB 4 CBM CBS HBB HBBA CONECT CAK 3 CAO CAN HAK CONECT CBS 4 NBD CBR CBB HBS CONECT OAI 2 CBR HOAI CONECT CAU 3 CBM CAO HAU CONECT CAT 3 CBM CAN HAT CONECT CAO 3 CAK CAU HAO CONECT CAN 3 CAK CAT HAN CONECT CBJ 3 OAF CBU NBE CONECT NBV 3 CBK CBU CAZ CONECT OAF 1 CBJ CONECT CBU 4 CBJ NBV CBW HBU CONECT CBW 4 CBU CAC CAB SBG CONECT CAZ 4 NBV SBG HAZ HAZA CONECT CAC 4 CBW HAC HACA HACB CONECT CAB 4 CBW HAB HABA HABB CONECT SBG 2 CBW CAZ CONECT NBE 3 CBJ CBT HNBE CONECT OAH 2 CBP HOAH CONECT CBT 4 NBE CBO CBP HBT CONECT CBO 3 CBT CAW CBN CONECT CAW 3 CBO CAQ HAW CONECT CAQ 3 CAW CAP HAQ CONECT CBP 4 OAH CBT CBA HBP CONECT CBN 3 CBO CAV CBA CONECT CAV 3 CBN CAP HAV CONECT CAP 3 CAQ CAV HAP CONECT CBA 4 CBP CBN HBAA HBAB CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAS 1 CAS CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNBD 1 NBD CONECT HBR 1 CBR CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAK 1 CAK CONECT HBS 1 CBS CONECT HOAI 1 OAI CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HBU 1 CBU CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNBE 1 NBE CONECT HOAH 1 OAH CONECT HBT 1 CBT CONECT HAW 1 CAW CONECT HAQ 1 CAQ CONECT HBP 1 CBP CONECT HAV 1 CAV CONECT HAP 1 CAP CONECT HBAA 1 CBA CONECT HBAB 1 CBA END HET K95 93 HETSYN K95 KNI-10395 HETNAM K95 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 K95 [(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cyst HETNAM 3 K95 einyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazol HETNAM 4 K95 idine-4-carboxamide FORMUL K95 C37 H44 N4 O6 S2 RESIDUE K99 33 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 O6 F2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT C6 4 O6 C5 C7 H6 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HB CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT F2 1 C2 CONECT H1B 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HB 1 O5 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H9 1 O9 END HET K99 33 HETNAM K99 (2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)- HETNAM 2 K99 1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID FORMUL K99 C9 H14 F2 O8 RESIDUE K9H 58 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 2 PAZ HOAB CONECT OAC 2 PBA HOAC CONECT OAD 2 PAZ HOAD CONECT OAE 1 PAZ CONECT OAF 1 PBA CONECT OAG 2 PBA HOAG CONECT CAH 3 NAU CAW HAH CONECT CAI 3 NAU CAX HAI CONECT CAJ 3 CAW CAX HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR OAV HAS HASA CONECT CAT 4 CAW CAY HAT HATA CONECT NAU 2 CAH CAI CONECT OAV 2 CAS CAX CONECT CAW 3 CAH CAJ CAT CONECT CAX 3 CAI CAJ OAV CONECT CAY 4 CAT PAZ PBA HAY CONECT PAZ 4 OAB OAD OAE CAY CONECT PBA 4 OAC OAF OAG CAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA xxCONECT HOAB 1 OAB xxCONECT HOAC 1 OAC xxCONECT HOAD 1 OAD xxCONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAY 1 CAY END HET K9H 58 HETNAM K9H {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosph HETNAM 2 K9H onic acid) FORMUL K9H C17 H31 N1 O7 P2 RESIDUE K9S 20 CONECT C1 3 S2 C5 H1 CONECT N1 3 C10 H11N H12N CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 C10 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 4 N1 C5 H101 H102 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H1 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H8 1 C8 END HET K9S 20 HETNAM K9S 1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE FORMUL K9S C9 H9 N1 S1 RESIDUE K9Y 63 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N8 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 N36 CONECT N6 2 C1 C5 CONECT N7 2 C4 C9 CONECT N8 3 C3 C9 C14 CONECT C9 3 N7 N8 H2 CONECT C10 3 C11 C15 H3 CONECT C11 3 C10 C12 N32 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 N8 C13 C15 CONECT C15 3 C10 C14 H6 CONECT N16 3 C17 N20 C22 CONECT C17 3 N16 C18 N29 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 N20 C21 CONECT N20 2 N16 C19 CONECT C21 4 C19 C33 C34 C35 CONECT C22 3 N16 C23 C27 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C25 H9 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H10 CONECT C27 3 C22 C26 H11 CONECT C28 4 C25 H12 H13 H14 CONECT N29 3 C17 C30 H15 CONECT C30 3 N29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C11 C30 H16 CONECT C33 4 C21 H17 H18 H19 CONECT C34 4 C21 H20 H21 H22 CONECT C35 4 C21 H23 H24 H25 CONECT N36 3 C5 H26 H27 CONECT H1 1 C1 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 N29 CONECT H16 1 N32 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 N36 CONECT H27 1 N36 END HET K9Y 63 HETNAM K9Y 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-( HETNAM 2 K9Y 4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL K9Y C26 H27 N9 O1 RESIDUE KA5 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C5 C9 CL13 CONECT N11 3 C2 HN11 HN1A CONECT N12 3 C4 HN12 HN1B CONECT CL13 1 C10 CONECT N14 3 C9 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT O24 2 C18 C25 CONECT C25 4 O24 H25 H25A H25B CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET KA5 43 HETNAM KA5 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-tr HETNAM 2 KA5 iamine FORMUL KA5 C17 H18 Cl1 N5 O2 RESIDUE KAA 58 CONECT NZ 3 CE HNZ1 HNZ2 CONECT CE 4 NZ CD HE1 HE2 CONECT CD 4 CE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N8 CONECT O 1 C CONECT N8 3 C S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET KAA 58 HETSYN KAA 5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE HETNAM KAA 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE FORMUL KAA C16 H26 N8 O7 S1 RESIDUE KAB 142 CONECT O5 2 C7 HO2 CONECT C7 4 O5 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C36 C4 H5 CONECT C36 4 C5 H361 H362 H363 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C48 CONECT C48 4 O3 N1 O4 H48 CONECT N1 3 C48 HN11 HN12 CONECT O4 2 C48 HO1 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C37 C9 H8 CONECT C37 4 C8 H371 H372 H373 CONECT C9 4 C8 O6 C10 H9 CONECT O6 2 C9 C47 CONECT C47 4 O6 H471 H472 H473 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 O7 H111 CONECT O7 2 C11 C12 CONECT N2 2 C10 C12 CONECT C12 3 O7 N2 C13 CONECT C13 3 C12 C14 N3 CONECT C14 3 C13 O8 H14 CONECT O8 2 C14 C15 CONECT N3 2 C13 C15 CONECT C15 3 O8 N3 C16 CONECT C16 3 C15 N4 C17 CONECT N4 2 C16 C18 CONECT C17 3 C16 O9 H17 CONECT O9 2 C17 C18 CONECT C18 3 N4 O9 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 C46 CONECT C46 4 O10 H461 H462 H463 CONECT C23 4 C22 C38 C24 H23 CONECT C38 4 C23 H381 H382 H383 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O11 C27 H26 CONECT O11 2 C26 C45 CONECT C45 4 O11 H451 H452 H453 CONECT C27 4 C26 C39 C28 H27 CONECT C39 4 C27 H391 H392 H393 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O12 C31 CONECT O12 1 C30 CONECT C31 4 C30 C40 C32 H31 CONECT C40 4 C31 H401 H402 H403 CONECT C32 4 C31 O13 C33 H32 CONECT O13 2 C32 C44 CONECT C44 4 O13 H441 H442 H443 CONECT C33 4 C32 C41 C34 H33 CONECT C41 4 C33 H411 H412 H413 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N5 H35 CONECT N5 3 C35 C43 C42 CONECT C43 4 N5 H431 H432 H433 CONECT C42 4 N5 O14 H421 H422 CONECT O14 2 C42 HO3 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H48 1 C48 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H8 1 C8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H9 1 C9 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H111 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H23 1 C23 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H27 1 C27 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H32 1 C32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H33 1 C33 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO1 1 O4 CONECT HO2 1 O5 CONECT HO3 1 O14 END HET KAB 142 HETNAM KAB KABIRAMIDE C FORMUL KAB C48 H75 N5 O14 RESIDUE KAF 66 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA CBC HN CONECT CBC 3 N OAA CAV CONECT OAA 1 CBC CONECT CAV 4 CBC CAW HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CBM 4 CAW OAE OAF CBL CONECT OAE 2 CBM HOAE CONECT OAF 2 CBM HOAF CONECT CBL 4 CBM CAX NBA HBL CONECT CAX 4 CBL CBF HAX HAXA CONECT CBF 3 CAX CAO CAP CONECT CAO 3 CBF CAI HAO CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAP HAJ CONECT CAP 3 CBF CAJ HAP CONECT NBA 3 CBL CBE HNBA CONECT CBE 3 NBA OAC CBG CONECT OAC 1 CBE CONECT CBG 3 CBE CAR CAQ CONECT CAR 3 CBG CAL HAR CONECT CAL 3 CAR CAH HAL CONECT CAH 3 CAL CAK HAH CONECT CAK 3 CAH CAQ HAK CONECT CAQ 3 CBG CAK HAQ CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HBL 1 CBL CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HNBA 1 NBA CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAQ 1 CAQ END HET KAF 66 HETNAM KAF N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino HETNAM 2 KAF ]hexanoyl}-L-phenylalanine FORMUL KAF C28 H30 N2 O6 RESIDUE KAG 48 CONECT OP3 2 P HO1 CONECT OP1 2 P HO2 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C1A H2 CONECT C1A 4 N2 C1M C2B H1A CONECT C1M 4 C1A H1M H2M H3M CONECT C2B 4 C1A C3G H2B H1B CONECT C3G 3 C2B O2G H3G CONECT O2G 1 C3G CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H1A 1 C1A CONECT H1M 1 C1M CONECT H2M 1 C1M CONECT H3M 1 C1M CONECT H2B 1 C2B CONECT H1B 1 C2B CONECT H3G 1 C3G xxCONECT HO1 1 OP3 xxCONECT HO2 1 OP1 CONECT HO3 1 O3' END HET KAG 48 HETNAM KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOS HETNAM 2 KAG PHATE FORMUL KAG C14 H20 N5 O8 P1 RESIDUE KAH 23 CONECT C4 4 C5 C3 OXT H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 HN51 HN52 CONECT C6 4 C5 HC1 HC2 HC3 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 OH1 CONECT O1 2 C1 H1 CONECT OH1 1 C1 CONECT OXT 2 C4 HXT CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HC1 1 C6 CONECT HC2 1 C6 CONECT HC3 1 C6 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H1 1 O1 CONECT HXT 1 OXT END HET KAH 23 HETSYN KAH 4-KETO-5-AMINO-HEXANOIC ACID HETNAM KAH 5-AMINO-4-HYDROXYHEXANOIC ACID FORMUL KAH C6 H13 N1 O3 RESIDUE KAI 30 CONECT N 3 CD CA HN1 CONECT CD 4 N CG HD1 HD2 CONECT CD1 3 CG2 HD11 HD12 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CA 4 N CB C HA CONECT CB 4 CA CB1 CG HB CONECT CB1 4 CB CG1 HB11 HB12 CONECT CG 4 CD CB CG2 HG CONECT CG1 3 CB1 OD1 OD2 CONECT CG2 3 CD1 CD2 CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 2 CG1 HOD1 CONECT OD2 1 CG1 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HA 1 CA CONECT HB 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG 1 CG CONECT HOD1 1 OD1 CONECT HXT 1 OXT END HET KAI 30 HETSYN KAI KAINATE HETNAM KAI 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE FORMUL KAI C10 H15 N1 O4 RESIDUE KAM 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 HA21 HA22 HA23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N9C H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 HA51 HA52 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N9C 3 C4A C8C HNC9 CONECT C9C 4 C8C HC91 HC92 HC93 CONECT C8C 4 N9C C9C C7C HC8 CONECT C7C 3 C8C O7C C6C CONECT O7C 1 C7C CONECT C6C 4 C7C C5C HC61 HC62 CONECT C5C 4 C6C C4C HC51 HC52 CONECT C4C 4 C5C C3C HC41 HC42 CONECT C3C 4 C4C C2C HC31 HC32 CONECT C2C 4 C3C C1C HC21 HC22 CONECT C1C 3 C2C O1C O2C CONECT O1C 2 C1C HOC1 CONECT O2C 1 C1C CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA23 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HC6 1 C6 CONECT HA51 1 C5A CONECT HA52 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HNC9 1 N9C CONECT HC91 1 C9C CONECT HC92 1 C9C CONECT HC93 1 C9C CONECT HC8 1 C8C CONECT HC61 1 C6C CONECT HC62 1 C6C CONECT HC51 1 C5C CONECT HC52 1 C5C CONECT HC41 1 C4C CONECT HC42 1 C4C CONECT HC31 1 C3C CONECT HC32 1 C3C CONECT HC21 1 C2C CONECT HC22 1 C2C CONECT HOC1 1 O1C END HET KAM 55 HETSYN KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPH HETSYN 2 KAM ATE HETNAM KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5 HETNAM 2 KAM -PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE] FORMUL KAM C17 H27 N2 O8 P1 RESIDUE KAN 69 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 H13 CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C11 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT N4 3 C15 HN41 HN42 CONECT O5 2 C1 C5 CONECT O6 2 C2 HO6 CONECT O7 2 C3 HO7 CONECT O8 2 C4 HO8 CONECT O9 2 C1 C10 CONECT O10 2 C9 HO1 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 HO3 CONECT O14 2 C16 HO4 CONECT O15 2 C18 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO1 1 O10 CONECT HO3 1 O13 CONECT HO4 1 O14 CONECT HO5 1 O15 END HET KAN 69 HETNAM KAN KANAMYCIN A FORMUL KAN C18 H36 N4 O11 RESIDUE KAO 59 CONECT N1 3 C2 N5 C12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 N5 C8 CONECT N5 2 N1 C4 CONECT N6 3 C2 C7 H2 CONECT C7 3 N6 O19 N20 CONECT C8 4 C4 C9 C10 C11 CONECT C9 4 C8 H3 H4 H5 CONECT C10 4 C8 H6 H7 H8 CONECT C11 4 C8 H9 H10 H11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 4 C15 H16 H17 H18 CONECT O19 1 C7 CONECT N20 3 C7 C21 H19 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H22 CONECT C26 3 C21 C25 H23 CONECT C27 3 C24 C28 C32 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 N31 H26 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 H27 CONECT H1 1 C3 CONECT H2 1 N6 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 N20 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C32 END HET KAO 59 HETNAM KAO 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 KAO 4-(pyridin-3-yl)phenyl]urea FORMUL KAO C26 H27 N5 O1 RESIDUE KAP 30 CONECT CA 4 C CB HA2 HA1 CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD CZ HE2 HE1 CONECT CZ 3 CE CH O CONECT CH 4 CZ CS N HH CONECT CS 4 CH HS3 HS2 HS1 CONECT O 1 CZ CONECT N 3 CH H1 H2 CONECT HA2 1 CA CONECT HA1 1 CA CONECT HO1 1 OI1 CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE2 1 CE CONECT HE1 1 CE CONECT HH 1 CH CONECT HS3 1 CS CONECT HS2 1 CS CONECT HS1 1 CS CONECT H1 1 N CONECT H2 1 N END HET KAP 30 HETNAM KAP 7-KETO-8-AMINOPELARGONIC ACID FORMUL KAP C9 H17 N1 O3 RESIDUE KAR 115 CONECT O1 1 C11 CONECT C11 3 O1 O2 C10 CONECT O2 2 C11 C9 CONECT C9 4 O2 H91 H92 H93 CONECT C10 4 C11 C12 C13 C8 CONECT C12 3 C10 C14 C18 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C18 3 C12 O19 C17 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 N24 CONECT N24 3 C16 C25 C22 CONECT C25 4 N24 H251 H252 H253 CONECT C22 4 N24 C21 C26 H22 CONECT C21 4 C15 C22 C23 C27 CONECT C23 4 C21 C31 H231 H232 CONECT C27 4 C21 N30 C29 H27 CONECT N30 3 C27 C34 C31 CONECT C34 4 N30 C33 H341 H342 CONECT C31 4 C23 N30 H311 H312 CONECT C29 4 C27 C32 C35 C28 CONECT C32 3 C29 C33 H32 CONECT C33 3 C34 C32 H33 CONECT C35 4 C29 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT C26 4 C22 C83 C28 O61 CONECT C83 3 C26 O4 N85 CONECT O4 1 C83 CONECT C28 4 C29 C26 H281 H282 CONECT O61 2 C26 C24 CONECT C24 3 O61 O3 N85 CONECT O3 1 C24 CONECT N85 3 C83 C24 C19 CONECT C19 4 N85 C30 H191 H192 CONECT C30 4 C19 CL1 H301 H302 CONECT CL1 1 C30 CONECT C13 4 C10 C41 H131 H132 CONECT C41 4 C13 C91 C92 H41 CONECT C91 4 C41 N48 H911 H912 CONECT C92 4 C41 C46 H921 H922 CONECT C46 4 C92 O10 C94 C95 CONECT O10 2 C46 H10 CONECT C94 4 C46 C45 H941 H942 CONECT C45 4 C94 H451 H452 H453 CONECT C95 4 C46 N48 H951 H952 CONECT N48 3 C91 C95 C90 CONECT C90 4 N48 C89 H901 H902 CONECT C89 4 C90 C7 H891 H892 CONECT C7 3 C89 C3 C8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT N9 3 C4 C8 HN9 CONECT C8 3 C10 C7 N9 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H41 1 C41 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H10 1 O10 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H891 1 C89 CONECT H892 1 C89 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET KAR 115 HETNAM KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDI HETNAM 2 KAR NO-4-DEACETOXY-VINBLASTINE FORMUL KAR C46 H56 Cl1 N5 O7 RESIDUE KAW 70 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H31 CONECT N 3 CA CBC HN CONECT CBC 3 N OAA CAV CONECT OAA 1 CBC CONECT CAV 4 CBC CAW HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CBM 4 CAW OAE OAF CBL CONECT OAE 2 CBM H30 CONECT OAF 2 CBM H29 CONECT CBL 4 CBM CAX NBA HBL CONECT CAX 4 CBL CBF HAX HAXA CONECT CBF 3 CAX CAO CAP CONECT CAO 3 CBF CAI HAO CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAP HAJ CONECT CAP 3 CBF CAJ HAP CONECT NBA 3 CBL CBE HNBA CONECT CBE 3 NBA OAC CBG CONECT OAC 1 CBE CONECT CBG 3 CBE CAQ CAR CONECT CAQ 3 CBG CAK HAQ CONECT CAK 3 CAQ CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CBG CAL HAR CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBL 1 CBL CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HNBA 1 NBA CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT H29 1 OAF CONECT H30 1 OAE CONECT H31 1 O END HET KAW 70 HETNAM KAW N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino HETNAM 2 KAW ]hexanoyl}-L-tryptophan FORMUL KAW C30 H31 N3 O6 RESIDUE KB2 63 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C11 4 C8 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C27 C30 CONECT C14 3 C13 N15 C18 CONECT N15 2 C14 N16 CONECT N16 2 N15 N17 CONECT N17 3 N16 C18 C19 CONECT C18 3 C14 N17 H18 CONECT C19 4 N17 C20 C23 H19 CONECT C20 3 C19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C19 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C13 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C13 H30 H30A H30B CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET KB2 63 HETNAM KB2 (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)am HETNAM 2 KB2 ino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one FORMUL KB2 C24 H33 N5 O1 RESIDUE KBE 24 CONECT C 3 O CA OXT CONECT N 3 CB HN HNA CONECT O 1 C CONECT CA 4 C CB HA HAA CONECT CB 4 N CA CG HB CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE HNZ HNZA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HXT 1 OXT END HET KBE 24 HETSYN KBE (3S)-3,6-diaminohexanoic acid HETNAM KBE beta-lysine FORMUL KBE C6 H14 N2 O2 RESIDUE KBG 22 CONECT OAK 2 CAJ HOAK CONECT CAJ 4 OAK CAI CAD HAJ CONECT CAI 4 CAJ OAL CAH HAI CONECT OAL 2 CAI HOAL CONECT CAH 3 CAI OAG CAB CONECT OAG 1 CAH CONECT CAB 4 CAH OAA OAC HAB CONECT OAA 2 CAB HOAA CONECT OAC 2 CAB CAD CONECT CAD 4 CAJ OAC CAE HAD CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE HOAF CONECT HOAK 1 OAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HOAL 1 OAL CONECT HAB 1 CAB CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HOAF 1 OAF END HET KBG 22 HETSYN KBG BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE HETNAM KBG 2-KETO-BETA-D-GLUCOSE FORMUL KBG C6 H10 O6 RESIDUE KBI 55 CONECT C1 3 N1 N2 N6 CONECT F1 1 C21 CONECT N1 2 C1 C4 CONECT O1 2 C10 HO1 CONECT C2 3 N2 C3 N3 CONECT F2 1 C19 CONECT N2 2 C1 C2 CONECT O2 2 C14 C15 CONECT C3 3 C2 C4 N4 CONECT F3 1 C17 CONECT N3 3 C2 C5 C13 CONECT C4 3 N1 C3 H4 CONECT N4 2 C3 C5 CONECT C5 3 N3 N4 N5 CONECT N5 3 C5 C6 HN5 CONECT C6 3 N5 C17 C21 CONECT N6 3 C1 C7 HN6 CONECT C7 4 N6 C8 C12 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O1 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT C13 4 N3 C14 C16 H13 CONECT C14 4 O2 C13 H14 H14A CONECT C15 4 O2 C16 H15 H15A CONECT C16 4 C13 C15 H16 H16A CONECT C17 3 F3 C6 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 F2 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C6 C20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 END HET KBI 55 HETNAM KBI trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifl HETNAM 2 KBI uorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol FORMUL KBI C21 H23 F3 N6 O2 RESIDUE KBM 31 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 3 C7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 O11 C14 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C15 CONECT C13 3 C12 C18 H13 CONECT C14 3 C10 C15 H14 CONECT C15 3 C12 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET KBM 31 HETNAM KBM (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone FORMUL KBM C16 H11 Cl1 O3 RESIDUE KBP 46 CONECT CAA 3 CAB OAM SAO CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD OAN HAC CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI HAJ HAJA HAJB CONECT OAM 1 CAA CONECT OAN 2 CAC HOAN CONECT SAO 2 CAA CAP CONECT CAP 4 SAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS HNAR CONECT CAS 3 NAR CAT OAY CONECT CAT 4 CAS HAT HATA HATB CONECT OAY 1 CAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HOAN 1 OAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT END HET KBP 46 HETSYN KBP 3-hydroxydecanoyl-N-acetylcysteamine HETNAM KBP S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate FORMUL KBP C14 H27 N1 O3 S1 RESIDUE KBT 49 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C1 N5 H4 H4A CONECT N5 3 C4 C6 C25 CONECT C6 3 N5 C7 C18 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C9 C15 H17 CONECT C18 3 C6 C19 C22 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C18 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 3 N5 N24 O26 CONECT O26 1 C25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN24 1 N24 END HET KBT 49 HETNAM KBT 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahy HETNAM 2 KBT dropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile FORMUL KBT C20 H23 N3 O3 RESIDUE KC6 35 CONECT O01 1 C02 CONECT C02 3 O01 C03 O21 CONECT C03 3 C02 C04 C20 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 H05 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 C20 CONECT C08 3 C07 C09 N19 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 C17 CONECT C11 3 C10 N12 O16 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 HN15 HN1A CONECT O16 1 C11 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C08 C18 CONECT C20 3 C03 C07 H20 CONECT O21 2 C02 HO21 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 END HET KC6 35 HETNAM KC6 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxyl HETNAM 2 KC6 ic acid FORMUL KC6 C14 H14 N4 O3 RESIDUE KCP 39 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9A O9B CONECT O9A 1 C8 CONECT O9B 2 C8 HO9 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO4 1 O4A CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO9 1 O9B CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET KCP 39 HETSYN KCP HYDROLYZED CEPHALOTHIN HETNAM KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH HETNAM 2 KCP YL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL KCP C14 H16 N2 O5 S2 RESIDUE KCQ 26 CONECT OAD 1 CD2 CONECT CD2 3 OAD NAH CG CONECT NAH 3 CD2 CAE HAH CONECT CAE 4 NAH CD1 HAE1 HAE2 CONECT CD1 4 CAE CG HD11 HD12 CONECT CG 4 CD2 CD1 CB HG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 END HET KCQ 26 HETNAM KCQ (3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE FORMUL KCQ C8 H14 N2 O2 RESIDUE KCS 6 CONECT SAA 2 CAB HSAA CONECT CAB 3 SAA SAC SAD CONECT SAC 1 CAB CONECT SAD 2 CAB HSAD CONECT HSAA 1 SAA CONECT HSAD 1 SAD END HET KCS 6 HETSYN KCS Trithiocarbonic acid HETNAM KCS carbonotrithioic acid FORMUL KCS C1 H2 S3 RESIDUE KCT 40 CONECT O27 2 C25 H1 CONECT C25 3 O27 O26 C7 CONECT O26 1 C25 CONECT C7 4 C25 N6 C22 H2 CONECT N6 3 C7 C5 H3 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C20 C18 CONECT C20 3 C21 C8 C19 CONECT C8 3 C20 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C19 H7 CONECT C19 3 C20 C11 N12 CONECT N12 3 C19 C18 H8 CONECT C18 3 C21 N12 C17 CONECT C17 3 C18 C16 N13 CONECT C16 3 C17 C23 C15 CONECT C23 3 C22 C16 C5 CONECT C5 3 N6 C23 O24 CONECT O24 1 C5 CONECT N13 3 C17 C14 H9 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C1 3 C14 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C15 C3 H13 CONECT H1 1 O27 CONECT H2 1 C7 CONECT H3 1 N6 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N12 CONECT H9 1 N13 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C4 END HET KCT 40 HETNAM KCT (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo HETNAM 2 KCT [3,4-c]carbazole-5-carboxylic acid FORMUL KCT C21 H13 N3 O3 RESIDUE KCX 27 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT CX 3 NZ OQ1 OQ2 CONECT OXT 2 C HXT CONECT OQ1 1 CX CONECT OQ2 2 CX HQ2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HXT 1 OXT CONECT HQ2 1 OQ2 END HET KCX 27 HETNAM KCX LYSINE NZ-CARBOXYLIC ACID FORMUL KCX C7 H14 N2 O4 RESIDUE KD0 35 CONECT O4P 2 P HO4P CONECT P 4 O4P O2P O3P O1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O1P 2 P C8 CONECT C8 4 O1P C7 H8 H8A CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HO7 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C1 H3 H3A CONECT C1 3 C3 O3 C2 CONECT O3 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 xxCONECT HO4P 1 O4P xxCONECT HO3P 1 O3P CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 END HET KD0 35 HETNAM KD0 3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid FORMUL KD0 C8 H15 O11 P1 RESIDUE KD1 111 CONECT C1 3 O1 C2 O3 CONECT N1 3 C26 HN1 HN1A CONECT O1 2 C1 HO1 CONECT P1 4 O25 O27 O28 O29 CONECT C2 4 C1 C3 O6 O7 CONECT O2 2 C4 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C1 CONECT C4 4 O2 C3 C5 H4 CONECT O4 2 C7 HO4 CONECT C5 4 C4 C6 O8 H5 CONECT O5 2 C8 HO5 CONECT C6 4 C5 C7 O7 H6 CONECT O6 2 C2 C16 CONECT C7 4 O4 C6 C8 H7 CONECT O7 2 C2 C6 CONECT C8 4 O5 C7 H8 H8A CONECT O8 2 C5 HO8 CONECT C9 3 O9 C10 O11 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O13 O14 CONECT O10 2 C12 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 1 C9 CONECT C12 4 O10 C11 C13 H12 CONECT O12 2 C15 HO12 CONECT C13 4 C12 C14 O15 H13 CONECT O13 2 C10 C20 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C10 C14 CONECT C15 4 O12 C14 C16 H15 CONECT O15 2 C13 HO15 CONECT C16 4 O6 C15 H16 H16A CONECT O16 1 C17 CONECT C17 3 O16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 4 C17 C19 O20 O21 CONECT O18 2 C23 HO18 CONECT C19 4 C18 C20 H19 H19A CONECT O19 2 C24 HO19 CONECT C20 4 O13 C19 C21 H20 CONECT O20 2 C18 C30 CONECT C21 4 C20 C22 O22 H21 CONECT O21 2 C18 C22 CONECT C22 4 C21 O21 C23 H22 CONECT O22 2 C21 HO22 CONECT C23 4 O18 C22 C24 H23 CONECT O23 2 C25 HO23 CONECT C24 4 O19 C23 H24 H24A CONECT O24 2 C27 HO24 CONECT C25 4 O23 C26 O26 H25 CONECT O25 2 P1 C28 CONECT C26 4 N1 C25 C27 H26 CONECT O26 2 C25 C29 CONECT C27 4 O24 C26 C28 H27 CONECT O27 1 P1 CONECT C28 4 O25 C27 C29 H28 CONECT O28 2 P1 HO28 CONECT C29 4 O26 C28 C30 H29 CONECT O29 2 P1 HO29 CONECT C30 4 O20 C29 H30 H30A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 xxCONECT HO28 1 O28 CONECT H29 1 C29 xxCONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET KD1 111 HETNAM KD1 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deo HETNAM 2 KD1 xy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-al HETNAM 3 KD1 pha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy HETNAM 4 KD1 -4-O-phosphono-beta-D-glucopyranose FORMUL KD1 C30 H50 N1 O29 P1 RESIDUE KD5 27 CONECT O5 2 C5 H1 CONECT C4 4 C5 O7 H2 C3 CONECT C5 4 O5 C4 C6 H4 CONECT C6 4 C5 O6 C7 H5 CONECT O6 2 C6 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C4 C7 CONECT O8 2 C8 H8 CONECT C8 4 C7 O8 H9 H10 CONECT H1 1 O5 CONECT H2 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C7 CONECT H8 1 O8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT C3 4 C4 C2 H3 H11 CONECT C2 3 C3 C1 O2 CONECT C1 3 C2 OH O1 CONECT O2 1 C2 CONECT OH 2 C1 H17 CONECT O1 1 C1 CONECT H3 1 C3 CONECT H11 1 C3 CONECT H17 1 OH END HET KD5 27 HETNAM KD5 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid FORMUL KD5 C8 H12 O7 RESIDUE KDA 37 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT O2 2 C2 C9 CONECT C9 4 O2 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H111 H112 CONECT H1A 1 O1A CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET KDA 37 HETNAM KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL FORMUL KDA C11 H18 O8 RESIDUE KDB 26 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C1 C3 O6 CONECT C1 3 C2 O1B O1A CONECT O1B 1 C1 CONECT O1A 2 C1 HO1A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT HO2 1 O2 CONECT HO1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 END HET KDB 26 HETSYN KDB 3,4-dehydro-3,4,5-trideoxy-alpha-D-manno-oct-2-ulosonic HETSYN 2 KDB acid HETNAM KDB 3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosoni HETNAM 2 KDB c acid FORMUL KDB C8 H12 O6 RESIDUE KDD 26 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 3 C1 O6 C3 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT C5 4 C6 C4 H5 H5A CONECT C3 3 C2 C4 H3 CONECT C4 4 C5 C3 O61 H4 CONECT HO1B 1 O1B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H3 1 C3 CONECT O61 2 C4 H12 CONECT H4 1 C4 CONECT H12 1 O61 END HET KDD 26 HETSYN KDD 5-deoxy-4-epi-2,3-dehydro-alpha-D-manno-oct-2-ulosonic HETSYN 2 KDD acid HETNAM KDD 2,6-anhydro-3,5-dideoxy-D-ribo-oct-2-enonic acid FORMUL KDD C8 H12 O6 RESIDUE KDE 37 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 H18 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 C9 CONECT C9 4 O2 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H18 1 O1B END HET KDE 37 HETSYN KDE ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-A HETSYN 2 KDE LLYL HETNAM KDE prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidon HETNAM 2 KDE ic acid FORMUL KDE C11 H18 O8 RESIDUE KDF 22 CONECT O1B 2 C1 H1B CONECT C1 4 O1B C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C5 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O5 2 C5 H5 CONECT C6 3 O6A C5 O6B CONECT O6A 2 C6 H6A CONECT C5 4 O2 C4 O5 C6 CONECT O6B 1 C6 CONECT H1B 1 O1B CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 O5 CONECT H6A 1 O6A END HET KDF 22 HETNAM KDF 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid FORMUL KDF C6 H10 O6 RESIDUE KDG 22 CONECT O1B 2 C1 H1B CONECT C1 4 O1B C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT H1B 1 O1B CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6A 1 O6A END HET KDG 22 HETNAM KDG 2-KETO-3-DEOXYGLUCONATE FORMUL KDG C6 H10 O6 RESIDUE KDH 51 CONECT O1 2 C3 HO1 CONECT C3 3 O1 C6 C4 CONECT C6 3 C3 O7 C9 CONECT O7 2 C6 HO7 CONECT C9 3 C6 O10 C12 CONECT O10 2 C9 HO10 CONECT C12 3 C9 C14 H12 CONECT C14 3 C12 C15 C4 CONECT C15 4 C14 C33 O01 H15 CONECT C20 3 C21 C31 O01 CONECT C21 3 C20 C24 H21 CONECT C24 3 C21 C26 O02 CONECT C26 3 C24 C29 H26 CONECT C29 3 C26 C31 O03 CONECT C31 3 C20 C29 C01 CONECT C33 4 C15 C01 O35 H33 CONECT C36 3 C38 O35 O37 CONECT C38 3 C36 C39 C41 CONECT C39 3 C38 C49 H39 CONECT C41 3 C38 C43 H41 CONECT C01 4 C31 C33 H01 H01A CONECT O01 2 C15 C20 CONECT O02 2 C24 HO02 CONECT O03 2 C29 HO03 CONECT C4 3 C3 C14 H4 CONECT O35 2 C33 C36 CONECT O37 1 C36 CONECT C43 3 C41 O44 C46 CONECT O44 2 C43 HO44 CONECT C46 3 C43 O47 C49 CONECT O47 2 C46 HO47 CONECT C49 3 C39 C46 O50 CONECT O50 2 C49 HO50 CONECT HO1 1 O1 CONECT H21 1 C21 CONECT H33 1 C33 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT HO03 1 O03 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H39 1 C39 CONECT H41 1 C41 CONECT HO02 1 O02 CONECT HO44 1 O44 CONECT HO47 1 O47 CONECT HO50 1 O50 END HET KDH 51 HETSYN KDH (-)-Epigallocatechin-3-gallate, EGCG HETNAM KDH (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di HETNAM 2 KDH hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate FORMUL KDH C22 H18 O11 RESIDUE KDI 59 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 C6 H31C H32C CONECT C4 4 N2 C5 H41C H42C CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C5 S7 C6 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C17 N21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N31 CONECT C20 3 C19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C30 H251 H252 CONECT C27 4 O29 H271 H272 H273 CONECT C30 4 C25 C28 H301 H302 CONECT N31 3 C19 H311 H312 CONECT C6 4 C3 N6 H61C H62C CONECT C28 4 C30 O29 H281 H282 CONECT O29 2 C27 C28 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET KDI 59 HETNAM KDI 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1- HETNAM 2 KDI YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE FORMUL KDI C20 H28 N6 O4 S1 RESIDUE KDM 34 CONECT C1 4 C10 C2 O5 O1 CONECT C10 3 C1 O8 O9 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C9 O7 H7 CONECT C9 4 C7 O10 H91C H92C CONECT O4 2 C4 HB CONECT O8 1 C10 CONECT O9 2 C10 H9 CONECT O3 2 C3 HA CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 HD CONECT O10 2 C9 H10 CONECT O1 2 C1 H1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 CONECT H9 1 O9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HD 1 O7 CONECT H10 1 O10 END HET KDM 34 HETNAM KDM (2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDR HETNAM 2 KDM OXYPROPYL]OXANE-2-CARBOXYLIC-ACID FORMUL KDM C9 H16 O9 RESIDUE KDN 34 CONECT C1 4 C10 C2 O5 O1 CONECT C10 3 C1 O9 O8 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C9 O7 H7 CONECT C9 4 C7 O10 H91C H92C CONECT O4 2 C4 HB CONECT O9 1 C10 CONECT O8 2 C10 H8 CONECT O3 2 C3 HA CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 HD CONECT O10 2 C9 H10 CONECT O1 2 C1 H1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O6 CONECT HD 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 O8 CONECT H10 1 O10 END HET KDN 34 HETNAM KDN 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic a HETNAM 2 KDN cid FORMUL KDN C9 H16 O9 RESIDUE KDO 30 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H1B 1 O1B CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET KDO 30 HETNAM KDO 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID FORMUL KDO C8 H14 O8 RESIDUE KDP 27 CONECT OAH 2 PAP HAH CONECT PAP 4 OAH OAC OAG OAK CONECT OAC 2 PAP HAC CONECT OAG 1 PAP CONECT OAK 2 PAP CAI CONECT CAI 4 OAK CAN HAI1 HAI2 CONECT CAN 4 CAI OAD CAO HAN CONECT OAD 2 CAN HAD CONECT CAO 4 CAN OAE CAJ HAO CONECT OAE 2 CAO HAE CONECT CAJ 4 CAO CAM HAJ1 HAJ2 CONECT CAM 3 CAJ CAL OXT CONECT CAL 3 CAM OAA OAF CONECT OAA 2 CAL HAA CONECT OAF 1 CAL CONECT OXT 1 CAM xxCONECT HAH 1 OAH xxCONECT HAC 1 OAC CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAO 1 CAO CONECT HAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA 1 OAA END HET KDP 27 HETNAM KDP 2-KETO-DEOXY-GALACTOSE FORMUL KDP C6 H11 O9 P1 RESIDUE KDR 36 CONECT C11 3 C10 H11 H11A CONECT C10 3 C11 C9 H10 CONECT C9 4 C10 O2 H9 H9A CONECT O2 2 C9 C2 CONECT C2 4 O2 C1 C3 O6 CONECT C1 3 C2 O1A H1 CONECT O1A 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 END HET KDR 36 HETNAM KDR prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranos HETNAM 2 KDR ide FORMUL KDR C11 H18 O7 RESIDUE KE4 46 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A CA HN4A CONECT CA 4 N4A C CB HA CONECT C 4 CA N5 H1 H2 CONECT N5 3 C HN51 HN52 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET KE4 46 HETNAM KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M HETNAM 2 KE4 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL KE4 C13 H22 N3 O7 P1 RESIDUE KEE 40 CONECT C1 3 C2 O22 N23 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C2 C3 C11 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C8 O18 C21 CONECT O18 2 C17 C19 CONECT C19 3 O18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C17 N20 H21 CONECT O22 1 C1 CONECT N23 3 C1 O24 H23 CONECT O24 2 N23 H24 CONECT H2 1 C2 CONECT H23 1 N23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H24 1 O24 END HET KEE 40 HETNAM KEE (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-p HETNAM 2 KEE henyl-cyclopropane-1-carboxamide FORMUL KEE C19 H16 N2 O3 RESIDUE KEF 45 CONECT C14 3 O15 C19 C13 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C14 C17 H19 CONECT C18 4 O17 H183 H182 H181 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C4' 3 C4 O4A O4B CONECT C3' 4 C3 O3' H3'2 H3'1 CONECT C11 3 C13 N10 O12 CONECT C13 3 C14 N16 C11 CONECT C2 3 C3 S1 H2 CONECT C3 3 C3' C2 C4 CONECT C4 4 C4' C3 N5 H4 CONECT C6 4 C7 N5 S1 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 N5 O9 CONECT N10 3 C11 C7 H10 CONECT N5 3 C4 C6 C8 CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O12 1 C11 CONECT O9 1 C8 CONECT S1 2 C2 C6 CONECT O3' 2 C3' C31 CONECT C31 3 O3' O31 N31 CONECT O31 1 C31 CONECT N31 3 C31 HN31 HN32 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H3'2 1 C3' CONECT H3'1 1 C3' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H4O 1 O4A CONECT HN31 1 N31 CONECT HN32 1 N31 END HET KEF 45 HETSYN KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYI HETSYN 2 KEF MINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-E HETSYN 3 KEF NE-2-CARBOXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2 HETSYN 4 KEF -(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBO HETSYN 5 KEF XYLIC ACID HETNAM KEF CEFUROXIME (OCT-3-ENE FORM) FORMUL KEF C16 H16 N4 O8 S1 RESIDUE KEG 53 CONECT P1 4 O17 O18 O19 O21 CONECT O1 1 W1 CONECT O2 1 W2 CONECT O5 1 W3 CONECT O6 1 W4 CONECT O7 1 W5 CONECT O8 1 W6 CONECT O9 1 W7 CONECT O10 1 W8 CONECT O11 1 W9 CONECT O12 1 W10 CONECT O13 1 W11 CONECT O14 1 W12 CONECT O17 4 W1 W5 W9 P1 CONECT O18 4 W2 W6 W10 P1 CONECT O19 4 W7 W8 W11 P1 CONECT O21 4 W3 W4 W12 P1 CONECT O23 2 W1 W5 CONECT O24 2 W2 W6 CONECT O25 2 W1 W3 CONECT O26 2 W2 W4 CONECT O27 2 W1 W9 CONECT O28 2 W2 W10 CONECT O29 2 W1 W7 CONECT O30 2 W2 W8 CONECT O31 2 W3 W4 CONECT O32 2 W5 W6 CONECT O33 2 W3 W7 CONECT O34 2 W4 W8 CONECT O35 2 W5 W9 CONECT O36 2 W6 W10 CONECT O37 2 W3 W12 CONECT O38 2 W4 W12 CONECT O39 2 W5 W11 CONECT O40 2 W6 W11 CONECT O41 2 W7 W8 CONECT O42 2 W9 W10 CONECT O43 2 W7 W11 CONECT O44 2 W8 W11 CONECT O45 2 W9 W12 CONECT O46 2 W10 W12 END HET KEG 53 HETNAM KEG 12-TUNGSTOPHOSPHATE FORMUL KEG O40 P1 W12 RESIDUE KEK 34 CONECT CL 1 C02 CONECT C02 3 CL C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 3 C09 C11 O20 CONECT C11 4 C10 C12 C19 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O18 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 1 C15 CONECT O18 1 C14 CONECT C19 4 C11 H191 H192 H193 CONECT O20 1 C10 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H13 1 C13 END HET KEK 34 HETNAM KEK (3E,5R)-8-(2-CHLOROPHENYL)-5-METHYL-2,6-DIOXOOCT-3-ENOA HETNAM 2 KEK TE FORMUL KEK C15 H14 Cl1 O4 1- RESIDUE KEL 39 CONECT O21 1 C18 CONECT C18 3 O21 N19 C17 CONECT N19 3 C18 O20 HN19 CONECT O20 2 N19 HO20 CONECT C17 4 C18 C8 H171 H172 CONECT C8 4 C17 C9 C16 H8 CONECT C9 3 C8 O16 N10 CONECT O16 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C15 C12 H11 CONECT C15 4 C11 H151 H152 H153 CONECT C12 3 C11 O14 O13 CONECT O14 1 C12 CONECT O13 2 C12 HO13 CONECT C16 4 C8 C23 H161 H162 CONECT C23 3 C16 C24 C22 CONECT C24 3 C23 C19 H24 CONECT C19 3 C24 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C23 C21 H22 CONECT HN19 1 N19 CONECT HO20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO13 1 O13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET KEL 39 HETNAM KEL N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alan HETNAM 2 KEL ine FORMUL KEL C14 H18 N2 O5 RESIDUE KEM 50 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 C10 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 O08 O09 CONECT O08 1 C07 CONECT O09 1 C07 CONECT C10 3 C02 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C24 H14 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O19 C20 H18 CONECT O19 2 C18 H19 CONECT C20 4 C15 C18 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C14 C23 O25 CONECT O25 1 C24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET KEM 50 HETNAM KEM (3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCT HETNAM 2 KEM AHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE FORMUL KEM C19 H25 O6 1- RESIDUE KEN 13 CONECT CA1 4 NE1 HA1 HA1A HA1B CONECT CB1 4 NE1 HB1 HB1A HB1B CONECT CC1 4 NE1 HC1 HC1A HC1B CONECT NE1 3 CA1 CB1 CC1 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA1B 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB1B 1 CB1 CONECT HC1 1 CC1 CONECT HC1A 1 CC1 CONECT HC1B 1 CC1 END HET KEN 13 HETNAM KEN N,N-dimethylmethanamine FORMUL KEN C3 H9 N1 RESIDUE KET 40 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 2 C4A CA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET KET 40 HETSYN KET PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE HETNAM KET 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 KET LMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL KET C12 H16 N2 O9 P1 1+ RESIDUE KEU 68 CONECT O4 2 C21 HO4 CONECT C21 3 O4 O5 C20 CONECT O5 1 C21 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C17 H191 H192 CONECT C17 4 C19 N C18 H17 CONECT N 3 C17 C HN CONECT C 3 N O C14 CONECT O 1 C CONECT C14 3 C C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C1 C5 H10 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C9 C7 H4 CONECT C9 3 C4 O1 N3 CONECT O1 1 C9 CONECT N3 3 C9 C8 HN3 CONECT C8 4 N3 N2 N1 H8 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 4 C4 N1 N8 H7 CONECT N8 3 C7 HN61 HN62 CONECT C5 4 C10 OA2 OA1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C6 4 C5 F2 F1 F CONECT F2 1 C6 CONECT F1 1 C6 CONECT F 1 C6 CONECT C18 3 C17 O3 O2 CONECT O3 1 C18 CONECT O2 2 C18 HO2 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT HN 1 N CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT HN61 1 N8 CONECT HN62 1 N8 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT HO2 1 O2 END HET KEU 68 HETSYN KEU 10-CF3C(OH)2-DDACTHF, HYDROLYZED FORM OF 10-TRIFLUOROAC HETSYN 2 KEU ETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID HETNAM KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRI HETNAM 2 KEU MIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL HETNAM 3 KEU ]BENZOYL}-D-GLUTAMIC ACID FORMUL KEU C22 H30 F3 N5 O8 RESIDUE KFN 31 CONECT C10 3 O9 O8 C20 CONECT C2 3 C3 C20 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C9 O7 H7 CONECT C9 4 C7 O10 H91C H92C CONECT O4 2 C4 HB CONECT O9 2 C10 H9 CONECT O8 1 C10 CONECT O3 2 C3 HA CONECT O5 2 C5 C20 CONECT C20 3 C10 C2 O5 CONECT O6 2 C6 HC CONECT O7 2 C7 HD CONECT O10 2 C9 H10 CONECT H9 1 O9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HD 1 O7 CONECT H10 1 O10 END HET KFN 31 HETNAM KFN (4S,5R,6R)-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPRO HETNAM 2 KFN PYL]-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL KFN C9 H14 O8 RESIDUE KFP 42 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAI H6 H7 CONECT CAI 4 CB CAH H8 H9 CONECT CAH 4 CAI CAJ H10 H11 CONECT CAJ 4 CAH NAL H12 H13 CONECT NAL 3 CAJ CAF H14 CONECT CAF 4 NAL C6 H16 H17 CONECT C6 3 CAF N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H18 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H19 H20 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H21 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 NAL CONECT H16 1 CAF CONECT H17 1 CAF CONECT H18 1 N3 CONECT H19 1 N2 CONECT H20 1 N2 CONECT H21 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET KFP 42 HETNAM KFP N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D HETNAM 2 KFP -lysine FORMUL KFP C13 H19 N7 O3 RESIDUE KFQ 21 CONECT OAA 1 CAJ CONECT CAJ 3 OAA CAN NAI CONECT CAN 3 CAJ NAG NAO CONECT NAG 2 CAN NAH CONECT NAH 2 NAG CAK CONECT CAK 3 NAH SAB NAO CONECT SAB 2 CAK H1 CONECT NAO 3 CAN CAK CAM CONECT CAM 3 NAO CAF CAL CONECT CAF 3 CAM CAD H2 CONECT CAD 3 CAF CAC H3 CONECT CAC 3 CAD CAE H4 CONECT CAE 3 CAC CAL H5 CONECT CAL 3 CAM CAE NAI CONECT NAI 3 CAJ CAL H6 CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAC CONECT H5 1 CAE CONECT H6 1 NAI CONECT H1 1 SAB END HET KFQ 21 HETNAM KFQ 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one FORMUL KFQ C9 H6 N4 O1 S1 RESIDUE KFZ 34 CONECT CL1 1 CAQ CONECT CAQ 3 CL1 CAF CAS CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAE CL2 CAG CONECT CL2 1 CAO CONECT CAG 3 CAO CAS HAG CONECT CAS 3 CAQ CAG CAJ CONECT CAJ 4 CAS SAN HAJ1 HAJ2 CONECT SAN 2 CAJ CAT CONECT CAT 3 SAN NAL NAM CONECT NAL 2 CAT CAU CONECT NAM 2 CAT NAV CONECT NAV 3 NAM CAU CAP CONECT CAU 3 NAL NAV NAK CONECT NAK 2 CAU CAR CONECT CAR 3 NAK CAI CAH CONECT CAI 4 CAR CAA HAI1 HAI2 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAH 3 CAR CAP HAH CONECT CAP 3 NAV CAH OAB CONECT OAB 2 CAP HAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAB 1 OAB CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET KFZ 34 HETNAM KFZ 2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4 HETNAM 2 KFZ ]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL FORMUL KFZ C14 H12 Cl2 N4 O1 S1 RESIDUE KGC 37 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C11 HZ CONECT C11 4 NZ C13 O30 C12 CONECT C13 3 C11 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 HO14 CONECT O30 2 C11 C28 CONECT C28 3 O30 O29 C27 CONECT O29 1 C28 CONECT C27 4 C28 C12 H271 H272 CONECT C12 4 C11 C27 H121 H122 CONECT C 3 CA O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HO14 1 O14 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET KGC 37 HETNAM KGC N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSIN HETNAM 2 KGC E FORMUL KGC C11 H18 N2 O6 RESIDUE KGG 51 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C6 C10 N13 C17 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O15 H11 CONECT C12 3 C11 N13 N14 CONECT N13 2 C9 C12 CONECT N14 3 C12 H141 H142 CONECT O15 2 C11 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C17 3 C9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H28 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 END HET KGG 51 HETNAM KGG (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-yl HETNAM 2 KGG phenyl)-3,4-dihydropyrrol-2-amine FORMUL KGG C23 H23 N3 O2 RESIDUE KGQ 98 CONECT N 3 C6 C4 HN CONECT C 4 C5 C32 C1 H CONECT O 2 C14 C15 CONECT C6 4 N C8 C7 H6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 O C13 C12 CONECT C15 4 O P H151 H152 CONECT P 4 C15 O3 O2 O1 CONECT O3 2 P C18 CONECT C18 4 O3 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O2 1 P CONECT O1 2 P C16 CONECT C16 4 O1 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C12 3 C14 C10 H12 CONECT C10 3 C9 C12 H10 CONECT C7 4 C6 O8 C20 H7 CONECT O8 2 C7 HO8 CONECT C20 4 C7 N1 H201 H202 CONECT N1 3 C20 C21 S CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 C30 C29 H22 CONECT C30 4 C22 H301 H302 H303 CONECT C29 4 C22 H291 H292 H293 CONECT S 4 N1 O10 O9 C23 CONECT O10 1 S CONECT O9 1 S CONECT C23 3 S C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 O5 C25 CONECT O5 2 C26 C31 CONECT C31 4 O5 H311 H312 H313 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C4 3 N O7 O6 CONECT O7 1 C4 CONECT O6 2 C4 C5 CONECT C5 4 C O6 C3 H5 CONECT C3 4 C5 O4 H31 H32A CONECT O4 2 C3 C32 CONECT C32 4 C O4 O11 H32 CONECT O11 2 C32 C2 CONECT C2 4 O11 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT HN 1 N CONECT H 1 C CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H32 1 C32 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 END HET KGQ 98 HETNAM KGQ DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2, HETNAM 2 KGQ 3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL HETNAM 3 KGQ [(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)P HETNAM 4 KGQ HOSPHONATE FORMUL KGQ C33 H49 N2 O12 P1 S1 RESIDUE KGR 19 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET KGR 19 HETNAM KGR 5-KETO-4-DEOXYGLUCARATE FORMUL KGR C6 H6 O7 2- RESIDUE KGT 34 CONECT C01 4 C02 C16 H1 H2 CONECT C02 4 C01 C03 H3 H4 CONECT C03 3 C02 O04 N05 CONECT O04 1 C03 CONECT N05 3 C03 C06 H5 CONECT C06 4 N05 C07 C09 H6 CONECT C07 4 C06 S08 H7 H8 CONECT S08 2 C07 H9 CONECT C09 3 C06 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 H10 CONECT C12 4 N11 C13 H11 H12 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H13 CONECT C16 3 C01 C17 O20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H14 CONECT O19 1 C17 CONECT O20 1 C16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 N05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 S08 CONECT H10 1 N11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 O15 CONECT H14 1 O18 END HET KGT 34 HETNAM KGT N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine FORMUL KGT C10 H14 N2 O7 S1 RESIDUE KGW 57 CONECT CBC 4 CBE NBB HBC1 HBC2 CONECT CBE 4 CBC OBG HBE1 HBE2 CONECT OBG 2 CBE CBF CONECT CBF 4 OBG CBD HBF1 HBF2 CONECT CBD 4 CBF NBB HBD1 HBD2 CONECT NBB 3 CBC CBD CBA CONECT CBA 3 NBB CAY CAX CONECT CAY 3 CBA CAS HAY CONECT CAS 3 CAY OAT CAL CONECT OAT 2 CAS CAU CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT CAX 3 CBA CAR HAX CONECT CAR 3 CAX CAL HAR CONECT CAL 3 CAS CAR NAH CONECT NAH 3 CAL C2 HAH CONECT C2 3 NAH N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAQ H6 CONECT C4 3 N3 NAE NAQ CONECT NAE 3 C4 CAJ HAE CONECT CAJ 3 NAE CAQ CAP CONECT CAQ 3 CAJ CAW HAQ CONECT CAW 3 CAQ CAZ HAW CONECT CAZ 3 CAW CAV HAZ CONECT CAV 3 CAZ CAP HAV CONECT CAP 3 CAJ CAV CAO CONECT CAO 3 CAP OAI NAN CONECT OAI 1 CAO CONECT NAN 3 CAO CAM HAN CONECT NAQ 2 C6 C4 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAR 1 CAR CONECT HAH 1 NAH CONECT H6 1 C6 CONECT HAE 1 NAE CONECT HAQ 1 CAQ CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET KGW 57 HETNAM KGW 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin- HETNAM 2 KGW 2-ylamino)-N-methylbenzamide FORMUL KGW C22 H25 N7 O3 RESIDUE KGY 62 CONECT S1 4 C2 O3 O4 N11 CONECT C2 3 S1 C5 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C5 3 C2 N7 C8 CONECT C6 3 C2 O9 C10 CONECT N7 2 C5 O9 CONECT C8 4 C5 H81 H82 H83 CONECT O9 2 C6 N7 CONECT C10 4 C6 H101 H102 H103 CONECT N11 3 S1 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C17 C18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT C17 3 C14 O19 N20 CONECT C18 4 C14 S21 H181 H182 CONECT O19 1 C17 CONECT N20 3 C17 O35 HN20 CONECT S21 4 C18 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 3 S21 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C27 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 2 C31 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT O35 2 N20 HO35 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HO35 1 O35 END HET KGY 62 HETNAM KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3, HETNAM 2 KGY 5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4 HETNAM 3 KGY -CARBOXAMIDE FORMUL KGY C22 H27 N3 O8 S2 RESIDUE KH1 81 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 O2 C2 C4 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 HC91 HC92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT O1 2 C1 HO1 CONECT C20 4 C17 O4 C21 H20 CONECT O4 2 C20 C22 CONECT C22 4 O4 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 O3 C26 C27 C24 CONECT O3 2 C25 HO3 CONECT C26 4 C25 C29 H261 H262 CONECT C27 4 C25 C28 H271 H272 CONECT C21 4 C20 H211 H212 H213 CONECT C24 4 C23 C25 H241 H242 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C26 H291 H292 H293 CONECT HO2 1 O2 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO3 1 O3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET KH1 81 HETSYN KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VIT HETSYN 2 KH1 AMIN D3 HETNAM KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHY HETNAM 2 KH1 L-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CY HETNAM 3 KH1 CLOHEXANE-1,3-DIOL FORMUL KH1 C29 H48 O4 RESIDUE KH2 33 CONECT S 4 C1 O1 O2 O4 CONECT C1 4 S C4 H1 H1A CONECT O1 1 S CONECT N2 4 C7 C11 C15 C16 CONECT O2 1 S CONECT C4 4 C1 C7 H4 H4A CONECT O4 1 S CONECT C7 4 N2 C4 H7 H7A CONECT C11 4 N2 H11 H11A H11B CONECT C12 4 C14 C16 H12 H12A CONECT C13 4 C14 C15 H13 H13A CONECT C14 4 C12 C13 H14 H14A CONECT C15 4 N2 C13 H15 H15A CONECT C16 4 N2 C12 H16 H16A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET KH2 33 HETNAM KH2 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate FORMUL KH2 C9 H19 N1 O3 S1 RESIDUE KH3 73 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB ND H7 H8 CONECT ND 3 CG CE C5' CONECT CE 4 ND C11 H10 H11 CONECT C11 4 CE N12 H12 H13 CONECT N12 3 C11 C13 H14 CONECT C13 4 N12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C16 C18 H24 H25 CONECT C18 4 C17 H26 H27 H28 CONECT C5' 4 ND C4' H29 H30 CONECT C4' 4 C5' O4' C3' H31 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H32 CONECT C2' 4 C1' O2' C3' H33 CONECT O2' 2 C2' H34 CONECT C3' 4 C4' C2' O3' H35 CONECT O3' 2 C3' H36 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H37 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H38 H39 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H40 CONECT N1 2 C6 C2 CONECT OXT 2 C H41 CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H10 1 CE CONECT H11 1 CE CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 N12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C5' CONECT H30 1 C5' CONECT H31 1 C4' CONECT H32 1 C1' CONECT H33 1 C2' CONECT H34 1 O2' CONECT H35 1 C3' CONECT H36 1 O3' CONECT H37 1 C8 CONECT H38 1 N6 CONECT H39 1 N6 CONECT H40 1 C2 CONECT H41 1 OXT END HET KH3 73 HETNAM KH3 5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl] HETNAM 2 KH3 amino}-5'-deoxyadenosine FORMUL KH3 C22 H38 N8 O5 RESIDUE KHA 45 CONECT O1 1 C8 CONECT C8 3 O1 N1 C6 CONECT N1 3 C8 C9 H1 CONECT C9 4 N1 C10 H9C1 H9C2 CONECT C10 4 C9 O2 H101 H102 CONECT O2 2 C10 H2 CONECT C6 3 C8 C3 C2 CONECT C3 3 C6 C1 H3 CONECT C1 3 C3 C4 HB CONECT C2 3 C6 C5 HA CONECT C5 3 C2 C4 H5 CONECT C4 3 C1 C5 C7 CONECT C7 4 C4 N2 H7C1 H7C2 CONECT N2 4 C7 C11 C16 C15 CONECT C11 4 N2 H111 H112 H113 CONECT C16 4 N2 C12 H161 H162 CONECT C15 4 N2 C13 H151 H152 CONECT C13 4 C15 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 C16 C14 H121 H122 CONECT H1 1 N1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HB 1 C1 CONECT HA 1 C2 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 END HET KHA 45 HETNAM KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLP HETNAM 2 KHA IPERIDINIUM FORMUL KHA C16 H25 N2 O2 1+ RESIDUE KHO 37 CONECT C1 4 O4 C2 O5 H1 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1' C4 H3 CONECT O1' 2 C3 C1' CONECT C1' 4 O1' C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H6 CONECT O2' 2 C2' H5 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H5 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H51 1 C5 CONECT H52 1 C5 END HET KHO 37 HETSYN KHO ARA-ALPHA(1,3)-XYL HETNAM KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLO HETNAM 2 KHO XY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL KHO C10 H18 O9 RESIDUE KHP 32 CONECT O5' 2 C5B H5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4' CONECT O4' 2 C4B C1B CONECT C1B 4 O4' C2B O1' H1' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B H1 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B H2 CONECT O1' 2 C1B C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N1' C5' CONECT N1' 3 C4' O3' O2' CONECT O3' 1 N1' CONECT O2' 1 N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H5B 1 O5' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET KHP 32 HETSYN KHP 4-NITROPHENYL-ARA HETNAM KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3, HETNAM 2 KHP 4-DIOL FORMUL KHP C11 H13 N1 O7 RESIDUE KI1 40 CONECT O2 1 C3 CONECT C3 3 O2 C2 N CONECT C2 4 C3 C1 H1 H2 CONECT C1 4 C2 S H3 H4 CONECT S 2 C1 H5 CONECT N 3 C3 C6 C4 CONECT C6 4 N C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 O1 C5 C9 CONECT O1 2 C8 H10 CONECT C5 4 C8 C4 H11 H12 CONECT C4 4 N C5 H13 H14 CONECT C9 3 C8 C15 C10 CONECT C15 3 C9 C14 H15 CONECT C14 3 C15 C13 H16 CONECT C13 3 C14 CL C11 CONECT CL 1 C13 CONECT C11 3 C13 C10 C12 CONECT C10 3 C9 C11 H17 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 S CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 O1 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C10 END HET KI1 40 HETNAM KI1 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypipe HETNAM 2 KI1 ridin-1-yl}-3-sulfanylpropan-1-one FORMUL KI1 C15 H17 Cl1 F3 N1 O2 S1 RESIDUE KI2 43 CONECT O1 2 C8 C19 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 O1 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 C21 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 O1 C5 H191 H192 CONECT C21 4 C11 O22 C H21 CONECT O22 2 C21 H22 CONECT C 3 C21 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 O22 CONECT HXT 1 OXT END HET KI2 43 HETNAM KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACI HETNAM 2 KI2 D FORMUL KI2 C18 H19 N1 O5 RESIDUE KI9 23 CONECT CL1 1 C10 CONECT C10 3 CL1 C9 C11 CONECT C9 3 C10 CL2 C8 CONECT CL2 1 C9 CONECT C8 3 C9 CL3 C7 CONECT CL3 1 C8 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C7 N13 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 N13 CONECT C2 3 C3 CL5 C1 CONECT CL5 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 C1 CONECT CL6 1 C6 CONECT C1 3 C2 C6 H1 CONECT N13 3 C12 C3 H13 CONECT O14 2 C11 H14 CONECT H14 1 O14 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H13 1 N13 END HET KI9 23 HETNAM KI9 2,3,4,6,8-PENTACHLORO-9H-CARBAZOL-1-OL FORMUL KI9 C12 H4 Cl5 N1 O1 RESIDUE KIA 20 CONECT O2 1 C4 CONECT C4 3 O2 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C1 CONECT O3 2 C6 C7 CONECT C7 4 O3 H7 H7A H7B CONECT C1 3 C6 O1 C2 CONECT O1 1 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O4 CONECT O4 2 C2 C8 CONECT C8 4 O4 H8 H8A H8B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET KIA 20 HETSYN KIA 2,6-dimethoxy-p-benzoquinone HETNAM KIA 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione FORMUL KIA C8 H8 O4 RESIDUE KIB 22 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 O3 C5 CONECT O3 2 C6 C7 CONECT C7 4 O3 H7 H7A H7B CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 O4 C3 CONECT O4 2 C2 C8 CONECT C8 4 O4 H8 H8A H8B CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O2 CONECT O2 2 C4 HO2 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H3 1 C3 CONECT HO2 1 O2 END HET KIB 22 HETNAM KIB 2,6-dimethoxybenzene-1,4-diol FORMUL KIB C8 H10 O4 RESIDUE KIF 28 CONECT C4 4 O4 C3 C5 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N9 N H1 CONECT N9 3 C1 C8 H9 CONECT C8 3 N9 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N CONECT O7 1 C7 CONECT N 3 C1 C7 C5 CONECT C5 4 C4 N C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 N9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET KIF 28 HETNAM KIF KIFUNENSINE FORMUL KIF C8 H12 N2 O6 RESIDUE KIM 55 CONECT N1 3 C4 C5 HN1 CONECT N3 2 C5 C8 CONECT C4 3 N1 C3 C18 CONECT C5 3 N1 N3 N2 CONECT C6 3 C7 N2 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 N4 CONECT C10 3 C17 N4 C11 CONECT C13 3 C12 C14 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C17 3 C10 C16 H17 CONECT C20 4 O2 H20 H20A H20B CONECT C21 3 C2 C19 O3 CONECT C22 4 O3 H22 H22A H22B CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 C21 O1 C3 CONECT C3 3 C4 C2 H3 CONECT N2 2 C5 C6 CONECT N4 3 C8 C10 C9 CONECT C9 4 N4 H9 H9A H9B CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 N5 CONECT N5 2 C14 N6 CONECT N6 3 N5 C16 HN6 CONECT C16 3 C13 C17 N6 CONECT C18 3 C4 C19 H18 CONECT C19 3 C21 C18 O2 CONECT O2 2 C20 C19 CONECT O3 2 C21 C22 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN6 1 N6 CONECT H18 1 C18 END HET KIM 55 HETNAM KIM N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5 HETNAM 2 KIM -trimethoxyphenyl)pyrimidine-2,4-diamine FORMUL KIM C22 H24 N6 O3 RESIDUE KIN 41 CONECT C11 3 C13 C09 H11 CONECT C13 3 C11 C05 H13 CONECT C21 3 C22 N19 C29 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C27 3 C26 C29 H27 CONECT C32 3 C33 O31 C40 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 N37 H35 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C13 C02 C06 CONECT C06 3 C05 C08 H06 CONECT C08 3 C06 C09 N15 CONECT C09 3 C11 C08 H09 CONECT N15 3 C08 C17 HN15 CONECT C17 3 N15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C21 C17 HN19 CONECT C26 3 C24 C27 O31 CONECT C29 3 C21 C27 H29 CONECT O31 2 C32 C26 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN15 1 N15 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H38 1 C38 CONECT H40 1 C40 END HET KIN 41 HETNAM KIN 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHE HETNAM 2 KIN NYL]UREA FORMUL KIN C19 H14 F3 N3 O2 RESIDUE KIQ 48 CONECT C4 3 C5 C20 C3 CONECT C5 3 C4 O N7 CONECT C8 4 N7 C9 H81 H82 CONECT C15 3 N14 C16 N10 CONECT C20 3 C4 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C H22 CONECT C24 3 C25 C23 H24 CONECT F31 1 C30 CONECT C30 3 F31 C29 C23 CONECT C29 3 C30 C27 H29 CONECT C27 3 C29 F28 C25 CONECT F28 1 C27 CONECT C25 3 C24 C27 F26 CONECT F26 1 C25 CONECT C23 3 C22 C24 C30 CONECT C 4 C22 N C3 H CONECT N 3 C HN1 HN2 CONECT C3 4 C4 C H31 H32 CONECT O 1 C5 CONECT N7 3 C5 C8 C12 CONECT C12 4 N7 C11 H121 H122 CONECT C11 3 C12 N13 N10 CONECT N13 2 C11 N14 CONECT N14 2 C15 N13 CONECT C16 4 C15 F19 F18 F CONECT F19 1 C16 CONECT F18 1 C16 CONECT F 1 C16 CONECT N10 3 C15 C11 C9 CONECT C9 4 C8 N10 H91 H92 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 END HET KIQ 48 HETNAM KIQ (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZ HETNAM 2 KIQ OLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUORO HETNAM 3 KIQ PHENYL)CYCLOHEX-3-EN-1-AMINE FORMUL KIQ C19 H17 F6 N5 O1 RESIDUE KIR 117 CONECT C2 3 C3 N1 O2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 N1 H61 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 H201 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 H241 CONECT C25 4 C24 N26 H251 H252 CONECT O4 2 C4 H41 CONECT O7 1 C7 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 4 C13 C15 O18 H141 CONECT C15 4 C14 C16 O15 H151 CONECT C16 4 C15 C17 O16 H161 CONECT C17 4 C16 C19 O18 H171 CONECT C19 4 C20 C17 C42 H191 CONECT C22 3 C21 C23 H221 CONECT C23 3 C24 C22 H231 CONECT O15 2 C15 HO51 CONECT N1 3 C2 C6 H11 CONECT O2 1 C2 CONECT C41 4 C8 H411 H412 H413 CONECT O16 2 C16 HO61 CONECT O18 2 C14 C17 CONECT C42 4 C19 H421 H422 H423 CONECT O20 2 C20 C43 CONECT C43 4 O20 H431 H432 H433 CONECT C44 4 C21 H441 H442 H443 CONECT N26 3 C25 C27 H261 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C28 4 C27 C45 C29 H281 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 H291 CONECT C30 4 C29 O30 C31 H301 CONECT O30 2 C30 HO01 CONECT C31 4 C30 O31 C32 H311 CONECT O31 2 C31 HO11 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 H471 H472 H473 CONECT C48 4 C32 H481 H482 H483 CONECT C33 4 C32 O34 C35 H331 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 H351 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 4 C38 H391 H392 H393 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H41 1 O4 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H231 1 C23 CONECT HO51 1 O15 CONECT H11 1 N1 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HO61 1 O16 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H261 1 N26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H281 1 C28 CONECT H291 1 O29 CONECT H301 1 C30 CONECT HO01 1 O30 CONECT H311 1 C31 CONECT HO11 1 O31 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET KIR 117 HETSYN KIR MOCIMYCIN; DELVOMYCIN; MYC-8003 HETNAM KIR KIRROMYCIN FORMUL KIR C43 H60 N2 O12 RESIDUE KIV 16 CONECT O1 2 C1 HO11 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 O3 CONECT C3 4 C2 C4 C5 HC31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C5 4 C3 HC51 HC52 HC53 CONECT O3 1 C2 CONECT HO11 1 O1 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 END HET KIV 16 HETSYN KIV ALPHA-KETOISOVALERIC ACID; KETOVALINE HETNAM KIV 3-METHYL-2-OXOBUTANOIC ACID FORMUL KIV C5 H8 O3 RESIDUE KJ2 43 CONECT C1 3 C2 C3 O8 CONECT C2 3 C1 C6 CL9 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C2 C5 H6 CONECT O7 2 C4 H7 CONECT O8 2 C1 H8 CONECT CL9 1 C2 CONECT C10 3 C5 C11 N14 CONECT C11 3 C10 C13 C15 CONECT N12 2 C13 N14 CONECT C13 3 C11 N12 H13 CONECT N14 3 C10 N12 H14 CONECT C15 3 C11 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C18 3 C19 C20 H18 CONECT C19 3 C15 C18 H19 CONECT C20 3 C17 C18 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 H251 H252 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 END HET KJ2 43 HETNAM KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLO HETNAM 2 KJ2 ROBENZENE-1,3-DIOL FORMUL KJ2 C18 H18 Cl1 N3 O3 RESIDUE KJ8 70 CONECT C35 4 N32 H1 H2 H3 CONECT N32 3 C35 C34 C31 CONECT C34 4 N32 H5 H6 H7 CONECT C31 4 N32 C30 H8 H9 CONECT C30 4 C31 C29 H10 H11 CONECT C29 3 C30 O33 N28 CONECT O33 1 C29 CONECT N28 3 C29 C26 H12 CONECT C26 3 N28 C27 C25 CONECT C27 3 C26 C16 H13 CONECT C25 3 C26 C24 H14 CONECT C24 3 C25 C23 H15 CONECT C23 3 C24 C16 H16 CONECT C16 3 C27 C23 C1 CONECT C1 3 C16 C5 C2 CONECT C5 3 C1 C4 C9 CONECT C2 3 C1 C10 O3 CONECT C10 3 C2 C11 C15 CONECT C11 3 C10 C12 H17 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C10 C14 H21 CONECT O3 2 C2 C4 CONECT C4 3 C5 O3 N6 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 H22 CONECT N8 2 C7 C9 CONECT C9 3 C5 N8 N CONECT N 3 C9 CA H23 CONECT CA 4 N C C17 H24 CONECT C 4 CA O H25 H26 CONECT O 2 C H27 CONECT C17 3 CA C18 C22 CONECT C18 3 C17 C19 H28 CONECT C19 3 C18 C20 H29 CONECT C20 3 C19 C21 H30 CONECT C21 3 C20 C22 H31 CONECT C22 3 C17 C21 H32 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C35 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C34 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 N28 CONECT H13 1 C27 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C23 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C7 CONECT H23 1 N CONECT H24 1 CA CONECT H25 1 C CONECT H26 1 C CONECT H27 1 O CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C22 END HET KJ8 70 HETNAM KJ8 N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylf HETNAM 2 KJ8 uro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-bet HETNAM 3 KJ8 a-alaninamide FORMUL KJ8 C31 H31 N5 O3 RESIDUE KJQ 52 CONECT C3 3 C2 C6 C4 CONECT C2 3 C3 C1 C11 CONECT N8 2 C9 C6 CONECT C9 3 N8 N7 H1 CONECT C6 3 C3 N8 N CONECT C4 3 C3 N7 O5 CONECT C1 3 C2 O5 C10 CONECT C23 3 C25 C22 H2 CONECT C25 3 C23 C27 H3 CONECT C27 3 C25 C26 H4 CONECT C26 3 C27 C24 H5 CONECT C24 3 C26 C22 H6 CONECT C22 3 C23 C24 CA CONECT CA 4 C22 C N H7 CONECT C 4 CA O H8 H9 CONECT O 2 C H10 CONECT N 3 C6 CA H11 CONECT N7 2 C9 C4 CONECT O5 2 C4 C1 CONECT C10 3 C1 C14 C15 CONECT C14 3 C10 C17 H12 CONECT C17 3 C14 C21 H13 CONECT C21 3 C17 C18 H14 CONECT C18 3 C21 C15 H15 CONECT C15 3 C10 C18 H16 CONECT C11 3 C2 C13 C12 CONECT C13 3 C11 C16 H17 CONECT C16 3 C13 C20 H18 CONECT C20 3 C16 C19 H19 CONECT C19 3 C20 C12 H20 CONECT C12 3 C11 C19 H21 CONECT H1 1 C9 CONECT H2 1 C23 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C24 CONECT H7 1 CA CONECT H8 1 C CONECT H9 1 C CONECT H10 1 O CONECT H11 1 N CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C21 CONECT H15 1 C18 CONECT H16 1 C15 CONECT H17 1 C13 CONECT H18 1 C16 CONECT H19 1 C20 CONECT H20 1 C19 CONECT H21 1 C12 END HET KJQ 52 HETNAM KJQ (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2 HETNAM 2 KJQ -phenylethanol FORMUL KJQ C26 H21 N3 O2 RESIDUE KJR 59 CONECT C24 4 C23 H1 H2 H3 CONECT C23 3 C24 O25 N22 CONECT O25 1 C23 CONECT N22 3 C23 C20 H4 CONECT C20 3 N22 C21 C19 CONECT C21 3 C20 C16 H5 CONECT C19 3 C20 C18 H6 CONECT C18 3 C19 C17 H7 CONECT C17 3 C18 C16 H8 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C1 C14 CONECT C1 3 C15 C2 C6 CONECT C14 3 C15 C26 O13 CONECT C26 3 C14 C27 C31 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C30 H11 CONECT C30 3 C29 C31 H12 CONECT C31 3 C26 C30 H13 CONECT O13 2 C14 C2 CONECT C2 3 C1 O13 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H14 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N CONECT N 3 C6 CA H15 CONECT CA 4 N C C7 H16 CONECT C 4 CA O H17 H18 CONECT O 2 C H19 CONECT C7 3 CA C8 C12 CONECT C8 3 C7 C9 H20 CONECT C9 3 C8 C10 H21 CONECT C10 3 C9 C11 H22 CONECT C11 3 C10 C12 H23 CONECT C12 3 C7 C11 H24 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 N22 CONECT H5 1 C21 CONECT H6 1 C19 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C30 CONECT H13 1 C31 CONECT H14 1 C4 CONECT H15 1 N CONECT H16 1 CA CONECT H17 1 C CONECT H18 1 C CONECT H19 1 O CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 END HET KJR 59 HETNAM KJR N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylf HETNAM 2 KJR uro[2,3-d]pyrimidin-5-yl)phenyl]acetamide FORMUL KJR C28 H24 N4 O3 RESIDUE KJV 73 CONECT C35 4 N34 H1 H2 H3 CONECT N34 3 C35 C36 C33 CONECT C36 4 N34 H5 H6 H7 CONECT C33 4 N34 C32 H8 H9 CONECT C32 4 C33 C31 H10 H11 CONECT C31 4 C32 C29 H12 H13 CONECT C29 3 C31 O30 N28 CONECT O30 1 C29 CONECT N28 3 C29 C21 H14 CONECT C21 3 N28 C22 C20 CONECT C22 3 C21 C10 H15 CONECT C20 3 C21 C19 H16 CONECT C19 3 C20 C18 H17 CONECT C18 3 C19 C10 H18 CONECT C10 3 C22 C18 C7 CONECT C7 3 C10 C1 C8 CONECT C1 3 C7 C2 C6 CONECT C8 3 C7 C11 O9 CONECT C11 3 C8 C23 C27 CONECT C23 3 C11 C24 H19 CONECT C24 3 C23 C25 H20 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 C27 H22 CONECT C27 3 C11 C26 H23 CONECT O9 2 C8 C2 CONECT C2 3 C1 O9 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H24 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N CONECT N 3 C6 CA H25 CONECT CA 4 N C C12 H26 CONECT C 4 CA O H27 H28 CONECT O 2 C H29 CONECT C12 3 CA C13 C17 CONECT C13 3 C12 C14 H30 CONECT C14 3 C13 C15 H31 CONECT C15 3 C14 C16 H32 CONECT C16 3 C15 C17 H33 CONECT C17 3 C12 C16 H34 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C35 CONECT H5 1 C36 CONECT H6 1 C36 CONECT H7 1 C36 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C31 CONECT H13 1 C31 CONECT H14 1 N28 CONECT H15 1 C22 CONECT H16 1 C20 CONECT H17 1 C19 CONECT H18 1 C18 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C4 CONECT H25 1 N CONECT H26 1 CA CONECT H27 1 C CONECT H28 1 C CONECT H29 1 O CONECT H30 1 C13 CONECT H31 1 C14 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C17 END HET KJV 73 HETNAM KJV 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethy HETNAM 2 KJV l]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butan HETNAM 3 KJV amide FORMUL KJV C32 H33 N5 O3 RESIDUE KJZ 51 CONECT C 3 O CA OXT CONECT N 3 CA NAU CAY CONECT O 1 C CONECT CA 4 C N HA HAA CONECT OAB 1 CAX CONECT OAC 1 CAY CONECT CLAE 1 CAZ CONECT CAF 3 NAU CBA HAF CONECT CAG 3 CAH CAL HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAJ CAO HAI CONECT CAJ 3 CAI CAQ HAJ CONECT CAK 3 CAM CAP HAK CONECT CAL 3 CAG CAZ HAL CONECT CAM 3 CAK CBA HAM CONECT CAN 3 CAH CBB HAN CONECT CAO 3 CAI CBC HAO CONECT CAP 3 CAK CBC HAP CONECT CAQ 3 CAJ CBD HAQ CONECT CAR 4 CAS CAX HAR HARA CONECT CAS 4 CAR CAY HAS HASA CONECT NAU 2 N CAF CONECT NAV 3 CAX CBB HNAV CONECT CAX 3 OAB CAR NAV CONECT CAY 3 N OAC CAS CONECT CAZ 3CLAE CAL CBB CONECT CBA 3 CAF CAM CBD CONECT CBB 3 CAN NAV CAZ CONECT CBC 3 CAO CAP CBD CONECT CBD 3 CAQ CBA CBC CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAV 1 NAV CONECT HOXT 1 OXT END HET KJZ 51 HETNAM KJZ [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(na HETNAM 2 KJZ phthalen-1-ylmethylidene)hydrazino]acetic acid FORMUL KJZ C23 H20 Cl1 N3 O4 RESIDUE KKA 36 CONECT C 4 N C1 C9 H CONECT N 3 C HN HNA CONECT O 1 C4 CONECT S 2 C7 HS CONECT C1 4 C C2 H1 H1A CONECT N1 3 C4 C5 HN1 CONECT O1 2 C8 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C8 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 HO3 CONECT C4 3 O N1 C3 CONECT O4 1 C9 CONECT C5 4 N1 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 S C6 H7 H7A CONECT C8 3 O1 O2 C5 CONECT C9 3 C O3 O4 CONECT H 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HS 1 S CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET KKA 36 HETNAM KKA (2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxi HETNAM 2 KKA danylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid FORMUL KKA C10 H18 N2 O5 S1 RESIDUE KKJ 48 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C7 H2 CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O5 O6 CONECT O5 2 C4 HO5 CONECT O6 1 C4 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C3 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET KKJ 48 HETNAM KKJ (2S,3R)-2-hexyl-3-hydroxynonanoic acid FORMUL KKJ C15 H30 O3 RESIDUE KKK 64 CONECT C1 3 N1 N2 H1 CONECT N1 3 C1 C3 C4 CONECT O1 2 C5 C6 CONECT CL1 1 C11 CONECT C2 3 N2 C3 H2 CONECT N2 2 C1 C2 CONECT O2 2 C5 C7 CONECT CL2 1 C9 CONECT C3 3 N1 C2 H3 CONECT N3 3 C18 C21 C24 CONECT O3 2 C14 C15 CONECT C4 4 N1 C5 H4 H4A CONECT N4 3 C22 C23 C25 CONECT O4 1 C25 CONECT C5 4 O1 O2 C4 C8 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 O2 C6 H7 H7A CONECT C8 3 C5 C9 C13 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O3 C6 H14 H14A CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 N4 C21 H22 H22A CONECT C23 4 N4 C24 H23 H23A CONECT C24 4 N3 C23 H24 H24A CONECT C25 3 N4 O4 C26 CONECT C26 4 C25 H26 H26A H26B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET KKK 64 HETNAM KKK 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-im HETNAM 2 KKK idazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)pip HETNAM 3 KKK erazine FORMUL KKK C26 H28 Cl2 N4 O4 RESIDUE KKN 17 CONECT O01 2 C02 C06 CONECT C02 3 O01 C03 H1 CONECT C03 3 C02 C04 O10 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H2 CONECT C06 3 O01 C05 H3 CONECT C07 3 C04 C08 C11 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C03 C08 CONECT C11 4 C07 H5 H6 H7 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 END HET KKN 17 HETNAM KKN 3-methyl-2H-furo[2,3-c]pyran-2-one FORMUL KKN C8 H6 O3 RESIDUE KKR 76 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 H4C CONECT C5 3 C4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 3 C17 C19 S26 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 C33 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 N27 CONECT C25 3 C20 C24 S26 CONECT S26 2 C18 C25 CONECT N27 3 C24 C28 C32 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT C33 3 C22 C34 C41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 N38 C41 CONECT N38 3 C37 N39 H38 CONECT N39 2 N38 C40 CONECT C40 3 N39 C41 H40 CONECT C41 3 C33 C37 C40 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4C 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 N38 CONECT H40 1 C40 END HET KKR 76 HETSYN KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyri HETSYN 2 KKR midin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1 HETSYN 3 KKR ,4-dione HETNAM KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2- HETNAM 2 KKR d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5 HETNAM 3 KKR -ene-1,4-dione FORMUL KKR C30 H35 N7 O3 S1 RESIDUE KKT 47 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAC OAQ CAI CONECT OAC 1 SAH CONECT OAQ 1 SAH CONECT CAI 4 SAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAT HAK1 HAK2 CONECT CAT 4 CAK HAT1 HAT2 HAT3 CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET KKT 47 HETNAM KKT N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 KKT in-5-yl)-N-methylbutane-1-sulfonamide FORMUL KKT C16 H22 N4 O4 S1 RESIDUE KLG 31 CONECT O3 1 C10 CONECT C10 3 O3 N1 C9 CONECT N1 3 C10 O4 H13 CONECT O4 2 N1 H14 CONECT C9 4 C10 N2 H9 H9A CONECT N2 3 C9 S1 HN2 CONECT S1 4 N2 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 4 S1 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C3 C5 CONECT C3 3 C6 C1 H3 CONECT C1 3 C3 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C2 H4 CONECT C2 3 C1 C4 H2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H13 1 N1 CONECT H14 1 O4 END HET KLG 31 HETNAM KLG N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide FORMUL KLG C10 H14 N2 O4 S1 RESIDUE KLH 38 CONECT O4 1 C13 CONECT C13 3 O4 N1 C1 CONECT N1 3 C13 O2 H17 CONECT O2 2 N1 H18 CONECT C1 4 C13 N2 C3 H1 CONECT N2 3 C1 C4 S1 CONECT C4 4 N2 C6 H4 H4A CONECT C6 4 C4 C3 H6 H6A CONECT C3 4 C1 C6 H3 H3A CONECT S1 4 N2 O1 O3 C7 CONECT O1 1 S1 CONECT O3 1 S1 CONECT C7 4 S1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C2 H10 CONECT C2 3 C10 C5 H2 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C5 H12 CONECT C5 3 C2 C12 H5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H17 1 N1 CONECT H18 1 O2 END HET KLH 38 HETNAM KLH N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide FORMUL KLH C13 H18 N2 O4 S1 RESIDUE KLI 69 CONECT N01 3 C09 C12 C17 CONECT N02 2 C15 C16 CONECT N03 2 C15 O38 CONECT N04 3 C07 C25 C28 CONECT N05 3 C26 C27 C29 CONECT C06 3 C07 C11 F43 CONECT C07 3 N04 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 N01 C08 C10 CONECT C10 3 C09 C11 C14 CONECT C11 3 C06 C10 H11 CONECT C12 3 N01 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C10 C13 O37 CONECT C15 3 N02 N03 C13 CONECT C16 3 N02 C30 O38 CONECT C17 4 N01 C18 H17 H17A CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 F42 CONECT C24 4 C21 F39 F40 F41 CONECT C25 4 N04 C26 H25 H25A CONECT C26 4 N05 C25 H26 H26A CONECT C27 4 N05 C28 H27 H27A CONECT C28 4 N04 C27 H28 H28A CONECT C29 4 N05 H29 H29A H29B CONECT C30 4 C16 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O37 1 C14 CONECT O38 2 N03 C16 CONECT F39 1 C24 CONECT F40 1 C24 CONECT F41 1 C24 CONECT F42 1 C23 CONECT F43 1 C06 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET KLI 69 HETNAM KLI 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro- HETNAM 2 KLI 4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)qu HETNAM 3 KLI inolin-4(1H)-one FORMUL KLI C31 H26 F5 N5 O2 RESIDUE KLJ 35 CONECT C1 4 C2 C8 H1 H1A CONECT N1 3 S1 C11 HN1 CONECT O1 2 C5 C9 CONECT S1 4 N1 O3 O5 C8 CONECT C2 3 C1 C3 C6 CONECT N2 3 O4 C10 H15 CONECT O2 1 C10 CONECT C3 3 C2 C4 H3 CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT O4 2 N2 H16 CONECT C5 3 O1 C4 C7 CONECT O5 1 S1 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 H7 CONECT C8 4 C1 S1 H8 H8A CONECT C9 4 O1 H9 H9A H9B CONECT C10 3 N2 O2 C11 CONECT C11 4 N1 C10 H11 H11A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 N2 CONECT H16 1 O4 END HET KLJ 35 HETNAM KLJ N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glyc HETNAM 2 KLJ inamide FORMUL KLJ C11 H16 N2 O5 S1 RESIDUE KLN 64 CONECT N1 3 C1 C3 C4 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 H2 CONECT C3 3 N1 C2 H3 CONECT C4 4 N1 C5 H4C1 H4C2 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 C6 O2 H7C1 H7C2 CONECT O2 2 C5 C7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 CL2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C11 CONECT C14 4 C6 O3 H141 H142 CONECT O3 2 C14 C15 CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N3 3 C18 C21 C24 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C21 N4 H221 H222 CONECT N4 3 C22 C23 C25 CONECT C23 4 N4 C24 H231 H232 CONECT C24 4 N3 C23 H241 H242 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT CL2 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET KLN 64 HETNAM KLN 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IM HETNAM 2 KLN IDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIP HETNAM 3 KLN ERAZINE FORMUL KLN C26 H28 Cl2 N4 O4 RESIDUE KLS 26 CONECT CAM 4 NAL HAM1 HAM2 HAM3 CONECT NAL 3 CAM CAK HAL CONECT CAK 3 NAL OAJ NAN CONECT OAJ 1 CAK CONECT NAN 3 CAK CAB HAN CONECT CAB 3 NAN NAA NAC CONECT NAA 2 CAB HAA CONECT NAC 3 CAB CAD HAC CONECT CAD 3 NAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAD CAH HAI CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAL 1 NAL CONECT HAN 1 NAN CONECT HAA 1 NAA CONECT HAC 1 NAC CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET KLS 26 HETNAM KLS 1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA FORMUL KLS C9 H12 N4 O1 RESIDUE KLT 33 CONECT O1 1 S1 CONECT S1 4 O1 O2 N1 C1 CONECT O2 1 S1 CONECT N1 3 S1 HN1 HN1A CONECT C1 3 S1 C2 C3 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 CL1 C4 CONECT CL1 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 4 C6 O8 C9 N2 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 O3 N2 CONECT O3 1 C15 CONECT N2 3 C7 C15 HN2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 END HET KLT 33 HETSYN KLT chlorthalidone HETNAM KLT 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benze HETNAM 2 KLT nesulfonamide FORMUL KLT C14 H11 Cl1 N2 O4 S1 RESIDUE KLV 26 CONECT C 4 C1 H HA HB CONECT O 1 C3 CONECT P 4 O2 O3 O4 O5 CONECT C1 3 C C2 C5 CONECT O1 2 C3 C4 CONECT C2 3 C1 C3 H2 CONECT O2 2 P C8 CONECT C3 3 O O1 C2 CONECT O3 2 P HO3 CONECT C4 3 O1 C5 C9 CONECT O4 1 P CONECT C5 3 C1 C4 C6 CONECT O5 2 P HO5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O2 C7 C9 CONECT C9 3 C4 C8 H9 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 xxCONECT HO3 1 O3 xxCONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET KLV 26 HETSYN KLV 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate HETNAM KLV 4-methylumbelliferyl phosphate FORMUL KLV C10 H9 O6 P1 RESIDUE KLW 19 CONECT N 3 C7 HN HNA CONECT C1 3 C2 C6 H1 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C8 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O1 C5 CONECT C8 3 O2 O3 C4 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 END HET KLW 19 HETNAM KLW 2-carbamoylbenzoic acid FORMUL KLW C8 H7 N1 O3 RESIDUE KM0 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C9 C13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL19 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET KM0 31 HETNAM KM0 8-(benzyloxy)-5-chloroquinoline FORMUL KM0 C16 H12 Cl1 N1 O1 RESIDUE KM1 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C9 C13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL19 1 C12 CONECT CL20 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET KM1 31 HETNAM KM1 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline FORMUL KM1 C16 H11 Cl2 N1 O1 RESIDUE KMB 38 CONECT C4 4 N4 C6 H41 H42 CONECT N4 3 C4 HN41 HN42 CONECT C6 3 C4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C41 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 S1 H91 H92 CONECT S1 2 C9 C10 CONECT C10 3 S1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET KMB 38 HETNAM KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZO HETNAM 2 KMB LIN-4-ONE FORMUL KMB C16 H16 N4 O1 S1 RESIDUE KME 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 C10 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C9 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT C9 4 O7 H9 H9A H9B CONECT C10 3 O2 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 H12 H12A H12B CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO1B 1 O1B END HET KME 40 HETNAM KME (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oc HETNAM 2 KME t-2-ulopyranosidonic acid FORMUL KME C12 H20 O8 RESIDUE KMH 21 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG CA HB CONECT CG 4 CB HG1C HG2C HG3C CONECT CE 3 OF1 OF2 C2 CONECT OF1 1 CE CONECT OF2 2 CE HF2 CONECT CA 4 CB C HA1C HA2C CONECT C 3 CA C2 O CONECT C2 4 CE C H21C H22C CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HG3C 1 CG CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HF2 1 OF2 END HET KMH 21 HETNAM KMH (5S)-5-AMINO-3-OXO-HEXANOIC ACID FORMUL KMH C6 H11 N1 O3 RESIDUE KMP 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 H29 CONECT O30 2 C2 H30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H27 1 O27 CONECT H29 1 O29 CONECT H30 1 O30 END HET KMP 31 HETSYN KMP KAEMPHEROL HETNAM KMP 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE FORMUL KMP C15 H10 O6 RESIDUE KMT 17 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 3 C1 O5 C3 CONECT O5 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 C5 CONECT C5 4 S1 H51 H52 H53 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET KMT 17 HETNAM KMT 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID FORMUL KMT C5 H8 O3 S1 RESIDUE KMY 20 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H03 CONECT O04 2 N03 H04 CONECT C05 3 C02 S06 C13 CONECT S06 2 C05 C07 CONECT C07 3 S06 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 C13 CONECT C13 3 C05 C12 CL CONECT CL 1 C13 CONECT H03 1 N03 CONECT H04 1 O04 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 END HET KMY 20 HETNAM KMY 3-chlorobenzothiophene-2-carbohydroxamic acid FORMUL KMY C9 H6 Cl1 N1 O2 S1 RESIDUE KN0 43 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAG CONECT CAE 3 CAD CAF NAI CONECT CAF 3 CAA CAE CAY CONECT CAG 3 CAD NAH CAJ CONECT NAH 2 CAG NAI CONECT NAI 3 CAE NAH CAK CONECT CAJ 3 CAG CAL CAP CONECT CAK 4 NAI CAS HAK HAKA CONECT CAL 3 CAJ CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO OAR CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAJ CAO OAQ CONECT OAQ 2 CAP HOAQ CONECT OAR 2 CAN HOAR CONECT CAS 3 CAK CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT CAY 4 CAF FAZ FBA FBB CONECT FAZ 1 CAY CONECT FBA 1 CAY CONECT FBB 1 CAY CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET KN0 43 HETNAM KN0 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene HETNAM 2 KN0 -1,3-diol FORMUL KN0 C21 H15 F3 N2 O2 RESIDUE KN1 37 CONECT CAA 3 CAG HAA1 HAA2 CONECT CAG 3 CAA CAN HAG CONECT CAN 4 CAG NAW HAN1 HAN2 CONECT NAW 3 CAN NAO CAV CONECT NAO 2 NAW CAS CONECT CAV 3 NAW CAT CAU CONECT CAT 3 CAV CAX CAJ CONECT CAX 4 CAT FAE FAF FAD CONECT FAE 1 CAX CONECT FAF 1 CAX CONECT FAD 1 CAX CONECT CAJ 3 CAT CAH HAJ CONECT CAH 3 CAJ CAL HAH CONECT CAL 3 CAH CAU HAL CONECT CAU 3 CAV CAL CAS CONECT CAS 3 NAO CAU CAR CONECT CAR 3 CAS CAK CAQ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAP HAI CONECT CAP 3 CAI OAB CAM CONECT OAB 2 CAP HOAB CONECT CAM 3 CAP CAQ HAM CONECT CAQ 3 CAR CAM OAC CONECT OAC 2 CAQ HOAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAG 1 CAG CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HOAB 1 OAB CONECT HAM 1 CAM CONECT HOAC 1 OAC END HET KN1 37 HETNAM KN1 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene- HETNAM 2 KN1 1,3-diol FORMUL KN1 C17 H13 F3 N2 O2 RESIDUE KN2 28 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC CAH CAO CONECT CAH 3 CAN CAL HAH CONECT CAL 3 CAH OAA CAD CONECT OAA 2 CAL HOAA CONECT CAD 3 CAL CAE HAD CONECT CAE 3 CAD CAO HAE CONECT CAO 3 CAN CAE CAP CONECT CAP 3 CAO CAR N1J CONECT CAR 3 CAP CAG CAQ CONECT CAG 3 CAR CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAF OAB CAI CONECT OAB 2 CAM HOAB CONECT CAI 3 CAM CAQ HAI CONECT CAQ 3 CAR CAI N1K CONECT N1K 3 CAQ N1J HN1K CONECT N1J 2 CAP N1K CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HOAB 1 OAB CONECT HAI 1 CAI CONECT HN1K 1 N1K END HET KN2 28 HETNAM KN2 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL FORMUL KN2 C13 H10 N2 O3 RESIDUE KN3 43 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAG CONECT CAE 3 CAD CAF NAI CONECT CAF 3 CAA CAE CAW CONECT CAG 3 CAD NAH CAJ CONECT NAH 2 CAG NAI CONECT NAI 3 CAE NAH CAK CONECT CAJ 3 CAG CAP CAT CONECT CAK 4 NAI CAL HAK HAKA CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN CAO CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 4 CAM HAO HAOA HAOB CONECT CAP 3 CAJ CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS OAV CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAJ CAS OAU CONECT OAU 2 CAT HOAU CONECT OAV 2 CAR HOAV CONECT CAW 4 CAF FAX FAY FAZ CONECT FAX 1 CAW CONECT FAY 1 CAW CONECT FAZ 1 CAW CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HOAU 1 OAU CONECT HOAV 1 OAV END HET KN3 43 HETNAM KN3 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-ind HETNAM 2 KN3 azol-3-yl]benzene-1,3-diol FORMUL KN3 C19 H17 F3 N2 O2 RESIDUE KNA 29 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET KNA 29 HETNAM KNA nonanoic acid FORMUL KNA C9 H18 O2 RESIDUE KNB 19 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N H21 CONECT CB 4 CA S H111 H112 CONECT S 4 CB O2 CS O1 CONECT O2 1 S CONECT CS 4 S H281 H282 H283 CONECT O1 1 S CONECT N 3 CA HN1 H2 CONECT H21 1 CA CONECT H111 1 CB CONECT H112 1 CB CONECT H281 1 CS CONECT H282 1 CS CONECT H283 1 CS CONECT HN1 1 N CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET KNB 19 HETNAM KNB 3-(methylsulfonyl)-L-alanine FORMUL KNB C4 H9 N1 O4 S1 RESIDUE KNC 69 CONECT C2 4 C3 C1 N6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O1 H6C1 H6C2 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 HD CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 HA CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N2 3 C11 H2N1 H2N2 CONECT N3 3 C7 H3N1 H3N2 CONECT N4 3 C15 H4N1 H4N2 CONECT C1 4 C2 O5 O9 H1 CONECT O5 2 C5 C1 CONECT O7 2 C3 HG CONECT O8 2 C4 HF CONECT O9 2 C10 C1 CONECT O1 2 C6 HE CONECT O10 2 C9 H10 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 H13 CONECT O14 2 C16 HB CONECT O15 2 C18 HC CONECT N6 3 C2 H6N1 H6N2 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HA 1 C13 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H16 1 C16 CONECT HB 1 O14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC 1 O15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 O10 CONECT HD 1 C10 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT HE 1 O1 CONECT HF 1 O8 CONECT H3 1 C3 CONECT HG 1 O7 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET KNC 69 HETNAM KNC KANAMYCIN C FORMUL KNC C18 H36 N4 O11 RESIDUE KNI 87 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N1 H5 CONECT C6 3 C3 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C11 O1 H101 H102 CONECT C11 3 C10 O3 N2 CONECT N1 2 C1 C5 CONECT O1 2 C6 C10 CONECT O3 1 C11 CONECT N2 3 C11 C26 HN2 CONECT C26 4 N2 C12 C13 H26 CONECT C12 4 C26 S1 H121 H122 CONECT S1 2 C12 C27 CONECT C27 4 S1 H271 H272 H273 CONECT C13 3 C26 O6 N3 CONECT O6 1 C13 CONECT C17 3 O4 C15 N4 CONECT N3 3 C13 C14 HN3 CONECT O4 1 C17 CONECT C15 4 C17 C14 O2 H15 CONECT C28 3 C16 C29 C33 CONECT C16 4 C28 C14 H161 H162 CONECT C31 3 C30 C32 H31 CONECT C14 4 N3 C15 C16 H14 CONECT O2 2 C15 HO2 CONECT C29 3 C28 C30 H29 CONECT C33 3 C28 C32 H33 CONECT C30 3 C31 C29 H30 CONECT C32 3 C31 C33 H32 CONECT N4 3 C17 C20 C18 CONECT C20 4 N4 S2 H201 H202 CONECT C18 4 N4 C19 C21 H18 CONECT C19 4 C18 S2 H191 H192 CONECT S2 2 C20 C19 CONECT C21 3 C18 O5 N5 CONECT O5 1 C21 CONECT N5 3 C21 C22 HN5 CONECT C22 4 N5 C23 C24 C25 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H26 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 C31 CONECT H14 1 C14 CONECT HO2 1 O2 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN5 1 N5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET KNI 87 HETSYN KNI KNI-272, (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYAC HETSYN 2 KNI ETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE HETNAM KNI (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquino HETNAM 2 KNI lin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-pheny HETNAM 3 KNI lbutanoyl]-1,3-thiazolidine-4-carboxamide FORMUL KNI C33 H41 N5 O6 S2 RESIDUE KNJ 80 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT C7 3 C5 C6 C8 CONECT N1 3 C4 HN1 HN1A CONECT C5 3 C4 C7 H5 CONECT C6 4 C7 H6 H6A H6B CONECT C8 3 C2 C7 O1 CONECT O1 2 C8 C9 CONECT C9 4 O1 C10 H9 H9A CONECT C10 3 C9 O6 N3 CONECT O6 1 C10 CONECT C20 3 O4 C19 N4 CONECT N3 3 C10 C11 HN3 CONECT O4 1 C20 CONECT C19 4 C20 C11 O2 H19 CONECT C13 3 C12 C14 C18 CONECT C12 4 C13 C11 H12 H12A CONECT C16 3 C15 C17 H16 CONECT C11 4 N3 C19 C12 H11 CONECT O2 2 C19 HO2 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C17 H18 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C26 3 O5 C21 N5 CONECT N4 3 C20 C21 C25 CONECT O5 1 C26 CONECT C21 4 C26 N4 C22 H21 CONECT C22 4 C21 C23 C24 S2 CONECT C25 4 N4 S2 H25 H25A CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT S2 2 C22 C25 CONECT N5 3 C26 C27 HN5 CONECT C27 4 N5 C28 H27 H27A CONECT C28 3 C27 C30 C29 CONECT C30 4 C28 H30 H30A H30B CONECT C29 3 C28 H29 H29A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN5 1 N5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 END HET KNJ 80 HETSYN KNJ KNI-1689 HETNAM KNJ (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl HETNAM 2 KNJ ]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-m HETNAM 3 KNJ ethylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide FORMUL KNJ C30 H40 N4 O5 S1 RESIDUE KNL 19 CONECT CL1 1 C5 CONECT O1 2 C1 H1 CONECT O2 2 C2 C6 CONECT CL2 1 C7 CONECT O3 1 C1 CONECT C1 3 O1 O3 C2 CONECT C2 4 O2 C1 H2 H3 CONECT C3 3 C4 C8 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 CL1 C4 C6 CONECT C6 3 O2 C5 C7 CONECT C7 3 CL2 C6 C8 CONECT C8 3 C3 C7 H6 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C8 END HET KNL 19 HETNAM KNL (2,6-dichlorophenoxy)acetic acid FORMUL KNL C8 H6 Cl2 O3 RESIDUE KNN 20 CONECT N1 3 C1 H1 H11 CONECT C1 4 N1 C2 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C3 H8 H9 H10 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 N1 END HET KNN 20 HETNAM KNN 1-(2-methylphenyl)methanamine FORMUL KNN C8 H11 N1 RESIDUE KNP 19 CONECT F1 1 C5 CONECT F2 1 C7 CONECT O1 2 C1 H1 CONECT O2 2 C2 C6 CONECT O3 1 C1 CONECT C1 3 O1 O3 C2 CONECT C2 4 O2 C1 H2 H3 CONECT C3 3 C4 C8 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 F1 C4 C6 CONECT C6 3 O2 C5 C7 CONECT C7 3 F2 C6 C8 CONECT C8 3 C3 C7 H6 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C8 END HET KNP 19 HETNAM KNP (2,6-difluorophenoxy)acetic acid FORMUL KNP C8 H6 F2 O3 RESIDUE KO1 31 CONECT OA1 2 C1 HOA1 CONECT C1 3 OA1 O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O6 C3 O2 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT HOA1 1 OA1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET KO1 31 HETNAM KO1 D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid FORMUL KO1 C8 H14 O9 RESIDUE KO2 38 CONECT C1 3 O1B C2 O1A CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O6 C3 O2 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O2 2 C2 C9 CONECT C11 3 C10 H11 H11A CONECT C10 3 C11 C9 H10 CONECT C9 4 O2 C10 H9 H9A CONECT O1A 1 C1 CONECT HO1B 1 O1B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 END HET KO2 38 HETNAM KO2 prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosi HETNAM 2 KO2 donic acid FORMUL KO2 C11 H18 O9 RESIDUE KO4 13 CONECT K 4 O1 O2 O3 O4 CONECT O1 3 K H11 H12 CONECT O2 3 K H21 H22 CONECT O3 3 K H31 H32 CONECT O4 3 K H41 H42 CONECT H11 1 O1 CONECT H12 1 O1 CONECT H21 1 O2 CONECT H22 1 O2 CONECT H31 1 O3 CONECT H32 1 O3 CONECT H41 1 O4 CONECT H42 1 O4 END HET KO4 13 HETNAM KO4 POTASSIUM ION, 4 WATERS COORDINATED FORMUL KO4 H8 K1 O4 RESIDUE KOB 34 CONECT C13 3 C12 C8 HD2 CONECT C12 3 C13 C11 HE2 CONECT C11 3 C12 F11 C10 CONECT F11 1 C11 CONECT C10 3 C11 C9 HE1 CONECT C9 3 C10 C8 HD1 CONECT C8 3 C13 C9 N8 CONECT N8 3 C8 C7 HAD CONECT C7 3 N8 S7 N7 CONECT S7 1 C7 CONECT N7 3 C7 N6 HAC CONECT N6 3 N7 C6 HAB CONECT C6 3 N6 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 O3B O3A CONECT O3B 1 N3 CONECT O3A 1 N3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 N1 CONECT N1 3 C1 O1B O1A CONECT O1B 1 N1 CONECT O1A 1 N1 CONECT HE1 1 C10 CONECT HE2 1 C12 CONECT HD2 1 C13 CONECT HD1 1 C9 CONECT HAD 1 N8 CONECT HAC 1 N7 CONECT HAB 1 N6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET KOB 34 HETNAM KOB 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbot HETNAM 2 KOB hioamide FORMUL KOB C13 H10 F1 N5 O4 S1 RESIDUE KOJ 16 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H2 1 O2 CONECT H6 1 O6 END HET KOJ 16 HETNAM KOJ 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE FORMUL KOJ C6 H6 O4 RESIDUE KOL 53 CONECT C1 3 C3 O6 H1 CONECT C2 3 C5 S14 C18 CONECT C3 4 C1 C4 C7 H3 CONECT C4 4 C3 N10 C18 H4 CONECT C5 3 C2 N10 C11 CONECT O6 1 C1 CONECT C7 4 C3 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H9 H9A H9B CONECT N10 3 C4 C5 HN10 CONECT C11 3 C5 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 C21 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N19 C22 H17 CONECT C18 4 C2 C4 C20 H18 CONECT N19 3 C17 C21 HN19 CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C15 N19 H21 H21A CONECT C22 3 C17 N23 O24 CONECT N23 3 C22 C25 C26 CONECT O24 1 C22 CONECT C25 4 N23 H25 H25A H25B CONECT C26 4 N23 H26 H26A H26B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT HO12 1 O12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET KOL 53 HETSYN KOL Meropenem, open form HETNAM KOL (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-y HETNAM 2 KOL l]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-met HETNAM 3 KOL hyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL KOL C17 H27 N3 O5 S1 RESIDUE KOM 29 CONECT O15 1 C13 CONECT C13 3 O15 O14 C12 CONECT O14 2 C13 C4 CONECT C4 3 O14 C5 C3 CONECT C5 3 C4 O9 C6 CONECT O9 2 C5 HO9 CONECT C6 3 C5 O10 C1 CONECT O10 2 C6 HO10 CONECT C1 3 C6 C2 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C3 C18 CONECT C3 3 C4 C11 C2 CONECT C2 3 C1 C3 H2 CONECT C18 3 C11 C24 C20 CONECT C24 3 C18 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C18 C21 H20 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET KOM 29 HETSYN KOM 4-phenyl-7,8-dihydroxycoumarine HETNAM KOM 7,8-dihydroxy-4-phenyl-2H-chromen-2-one FORMUL KOM C15 H10 O4 RESIDUE KOP 11 CONECT P 4 O4 O1P O2P O3P CONECT C1 4 O4 H1 H1A H1B CONECT O4 2 P C1 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET KOP 11 HETNAM KOP methyl dihydrogen phosphate FORMUL KOP C1 H5 O4 P1 RESIDUE KOR 32 CONECT OAO 2 CAN HAO CONECT CAN 3 OAO OAQ CAJ CONECT OAQ 1 CAN CONECT CAJ 4 CAN NAK CAI HAJ CONECT NAK 3 CAJ HAK1 HAK2 CONECT CAI 4 CAJ CAH HAI3 HAI2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT OAA 1 SAE CONECT CAH 4 CAI SAG HAH3 HAH2 CONECT SAG 2 CAH NAF CONECT NAF 3 SAG SAE HAF CONECT SAE 3 OAA NAF CB CONECT CB 4 SAE CA HB3 HB2 CONECT CA 4 C N CB HA CONECT HAO 1 OAO CONECT HAJ 1 CAJ CONECT HAK1 1 NAK CONECT HAK2 1 NAK CONECT HAI3 1 CAI CONECT HAI2 1 CAI CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HAH3 1 CAH CONECT HAH2 1 CAH CONECT HAF 1 NAF CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA END HET KOR 32 HETSYN KOR N-THIOSULFOXIMIDE HETNAM KOR L-HOMOCYSTEINE-S-N-S-L-CYSTEINE FORMUL KOR C7 H15 N3 O5 S2 RESIDUE KOS 92 CONECT C27 4 O6 H271 H272 H273 CONECT O6 2 C27 C12 CONECT C12 4 O6 C13 C11 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C28 C15 H14 CONECT C28 4 C14 H281 H282 H283 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N29 C18 CONECT N29 3 C17 C30 H29 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H331 H332 H333 CONECT C34 4 N32 H341 H342 H343 CONECT C18 3 C17 O8 C19 CONECT O8 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N1 C21 CONECT N1 3 C20 C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C22 C3 CONECT C22 4 C2 H221 H222 H223 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 C23 CONECT C23 4 O2 H231 H232 H233 CONECT C7 4 C6 O3 C8 H7 CONECT O3 2 C7 C24 CONECT C24 3 O3 N2 O4 CONECT N2 3 C24 HN21 HN22 CONECT O4 1 C24 CONECT C8 3 C7 C25 C9 CONECT C25 4 C8 H251 H252 H253 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C26 C11 H10 CONECT C26 4 C10 H261 H262 H263 CONECT C11 4 C12 C10 O5 H11 CONECT O5 2 C11 HO5 CONECT C21 3 C16 C20 O9 CONECT O9 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H11 1 C11 CONECT HO5 1 O5 END HET KOS 92 HETSYN KOS 17-DMAG HETNAM KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYC HETNAM 2 KOS IN FORMUL KOS C32 H48 N4 O8 RESIDUE KOT 39 CONECT C14 3 C13 C9 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 C7 N3 CONECT C7 3 C8 N1 H7 CONECT N3 2 C8 N2 CONECT N2 2 N3 N1 CONECT N1 3 C7 N2 C1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET KOT 39 HETNAM KOT 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole FORMUL KOT C14 H17 N3 O5 RESIDUE KOU 37 CONECT C 3 O CA OXT CONECT N 2 CA C4A CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB HOG CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H2AB CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C4A 3 N C4 H4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT OXT 2 C HOXT CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOG 1 OG xxCONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A xxCONECT HO2P 1 O2P CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HOXT 1 OXT END HET KOU 37 HETNAM KOU (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 2 KOU din-4-yl}methylidene)-L-serine FORMUL KOU C11 H15 N2 O8 P1 RESIDUE KOV 45 CONECT S 2 C9 C13 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 O1 C2 CONECT O1 2 C1 N1 CONECT C2 3 N1 C3 C7 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C3 C6 CONECT C3 3 C2 O2 C4 CONECT N3 3 C9 C10 C11 CONECT O3 1 C7 CONECT C4 3 C3 C5 H4 CONECT N4 3 C15 HN4 HN4A CONECT O4 1 C10 CONECT C5 3 C4 C6 H5 CONECT O5 2 C14 C15 CONECT C6 3 O2 C5 H6 CONECT O6 1 C15 CONECT C7 3 C2 N2 O3 CONECT O7 2 C16 HO7 CONECT C8 4 N2 C9 C10 H8 CONECT O8 1 C16 CONECT C9 4 S N3 C8 H9 CONECT C10 3 N3 O4 C8 CONECT C11 3 N3 C12 C16 CONECT C12 3 C11 C13 C14 CONECT C13 4 S C12 H13 H13A CONECT C14 4 O5 C12 H14 H14A CONECT C15 3 N4 O5 O6 CONECT C16 3 O7 O8 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET KOV 45 HETSYN KOV Cefuroxime HETNAM KOV (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl HETNAM 2 KOV )-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyc HETNAM 3 KOV lo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL KOV C16 H16 N4 O8 S1 RESIDUE KPA 21 CONECT OA 1 CA CONECT CA 3 OA C CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CP HG1 HG2 CONECT CP 4 CG P HP1 HP2 CONECT P 4 CP O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HP1 1 CP CONECT HP2 1 CP xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 END HET KPA 21 HETNAM KPA 2-OXO-5-PHOSPHONOPENTANOIC ACID FORMUL KPA C5 H9 O6 P1 RESIDUE KPC 21 CONECT CAK 4 CAJ HAK1 HAK2 HAK3 CONECT CAJ 3 CAK OAC CAI CONECT OAC 1 CAJ CONECT CAI 4 CAJ SAH HAI1 HAI2 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF HAG1 HAG2 CONECT CAF 4 CAG SAE HAF1 HAF2 CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 2 SAE HAL1 CONECT OAB 1 SAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAL1 1 OAL END HET KPC 21 HETNAM KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE FORMUL KPC C5 H10 O4 S2 RESIDUE KPG 30 CONECT P 4 O6 O1P O2P O3P CONECT C1 4 C2 O11 O12 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT O11 2 C1 HO11 CONECT O12 2 C1 HO12 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO11 1 O11 CONECT HO12 1 O12 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT H1 1 C1 END HET KPG 30 HETNAM KPG [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydro HETNAM 2 KPG gen phosphate FORMUL KPG C6 H13 O10 P1 RESIDUE KPH 26 CONECT O1 1 P1 CONECT P1 4 O1 O2 C1 O3 CONECT O2 2 P1 H1 CONECT C1 4 P1 N1 C2 H2 CONECT N1 3 C1 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C5 H13 H14 CONECT O3 2 P1 H15 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 N2 CONECT H14 1 N2 xxCONECT H15 1 O3 END HET KPH 26 HETNAM KPH [(1R)-1,5-diaminopentyl]phosphonic acid FORMUL KPH C5 H15 N2 O3 P1 RESIDUE KPI 31 CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 2 CE CX1 CONECT CX1 3 NZ C1 CX2 CONECT C1 4 CX1 H1 H1A H1B CONECT CX2 3 CX1 O1 O2 CONECT O1 2 CX2 HO1 CONECT O2 1 CX2 CONECT C 3 OXT CA O CONECT O 1 C CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 END HET KPI 31 HETNAM KPI (2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino HETNAM 2 KPI ]hexanoic acid FORMUL KPI C9 H16 N2 O4 RESIDUE KPK 47 CONECT O27 1 C24 CONECT C24 3 O27 O26 C20 CONECT O26 2 C24 H1 CONECT C20 4 C24 C16 H2 H3 CONECT C16 4 C20 C12 H4 H5 CONECT C12 4 C16 S8 H6 H7 CONECT S8 2 C12 C3 CONECT C3 3 S8 N7 N1 CONECT N7 2 C3 C5 CONECT C5 3 N7 C10 C2 CONECT C10 3 C5 C15 H8 CONECT C15 3 C10 C11 H9 CONECT C11 3 C15 C6 H10 CONECT C6 3 C11 C2 H11 CONECT C2 3 C5 C6 N1 CONECT N1 3 C3 C2 C4 CONECT C4 4 N1 C9 H12 H13 CONECT C9 3 C4 C14 C13 CONECT C14 3 C9 S19 H14 CONECT S19 2 C14 C17 CONECT C17 3 S19 C21 C13 CONECT C21 3 C17 C25 H15 CONECT C25 3 C21 C22 H16 CONECT C22 3 C25 C18 H17 CONECT C18 3 C22 C13 C23 CONECT C13 3 C9 C17 C18 CONECT C23 4 C18 H18 H19 H20 CONECT H1 1 O26 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C10 CONECT H9 1 C15 CONECT H10 1 C11 CONECT H11 1 C6 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C14 CONECT H15 1 C21 CONECT H16 1 C25 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 END HET KPK 47 HETNAM KPK 4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzim HETNAM 2 KPK idazol-2-yl}sulfanyl)butanoic acid FORMUL KPK C21 H20 N2 O2 S2 RESIDUE KPL 20 CONECT O2 1 C5 CONECT C5 3 O2 C6 C2 CONECT C6 3 C5 O4 O3 CONECT O4 1 C6 CONECT O3 2 C6 HO3 CONECT C2 4 C5 C3 C1 C4 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 H11 H12 H13 CONECT C4 4 C2 O1 H41 H42 CONECT O1 2 C4 HO1 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 END HET KPL 20 HETSYN KPL 2-DEHYDROPANTOATE HETNAM KPL KETOPANTOATE FORMUL KPL C6 H10 O4 RESIDUE KPN 41 CONECT C' 3 O1' C5' O3 CONECT C1 3 N1 C2 H1 CONECT N1 2 C1 C5 CONECT C2 3 C1 C3 C8' CONECT N2 2 C6 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT N1' 3 C2' HN1' HN1A CONECT O1' 1 C' CONECT C10 3 N2 C9 H10 CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' N4' H3' H3'A CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H5' H5'A CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C2 C7' H8' H8'A CONECT O3 2 C' H18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1' 1 N1' CONECT HN1A 1 N1' CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H18 1 O3 END HET KPN 41 HETNAM KPN N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine FORMUL KPN C16 H18 N4 O3 RESIDUE KPS 36 CONECT O3T 2 P H1 CONECT P 4 O3T O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' H6 CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 C2' C5 H11 H12 CONECT C5 3 C1' C6 C4 CONECT C6 3 C5 N1 H14 CONECT N1 3 C6 C2 H13 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H15 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT H1 1 O3T CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C1' CONECT H14 1 C6 CONECT H15 1 N3 CONECT H13 1 N1 END HET KPS 36 HETSYN KPS 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)- HETSYN 2 KPS 5-O-phosphono-D-ribitol HETNAM KPS pseudouridine 5'-phosphate, linear FORMUL KPS C9 H15 N2 O9 P1 RESIDUE KPT 38 CONECT C36 4 O4 O3 H1 H21 CONECT O4 2 C36 C17 CONECT O3 2 C36 C18 CONECT C18 3 O3 C13 C17 CONECT C13 3 C18 C14 C12 CONECT C14 3 C13 N H2 CONECT C17 3 O4 C18 C16 CONECT C16 3 C17 C15 H3 CONECT C15 3 C16 C12 H4 CONECT C12 3 C13 C15 C11 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 N C6 CONECT N 3 C14 C10 C9 CONECT C9 4 N C8 H6 H7 CONECT C8 4 C9 C5 H8 H9 CONECT C6 3 C10 C5 C7 CONECT C5 3 C8 C6 C4 CONECT C4 3 C5 C2 H10 CONECT C7 3 C6 C3 H11 CONECT C3 3 C7 C2 O1 CONECT C2 3 C4 C3 O2 CONECT O2 2 C2 C1 CONECT O1 2 C3 C1 CONECT C1 4 O2 O1 H12 H14 CONECT H1 1 C36 CONECT H21 1 C36 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C11 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C4 CONECT H11 1 C7 CONECT H12 1 C1 CONECT H14 1 C1 END HET KPT 38 HETSYN KPT Coptisine HETNAM KPT 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino HETNAM 2 KPT [3,2-a]isoquinolin-5-ium FORMUL KPT C19 H14 N1 O4 1+ RESIDUE KPV 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT O3 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET KPV 26 HETSYN KPV 2-OXO-5-PHENYLPENTANOIC ACID HETNAM KPV 5-PHENYL-2-KETO-VALERIC ACID FORMUL KPV C11 H12 O3 RESIDUE KPY 29 CONECT NZ 2 CE CI CONECT CE 4 NZ CD HE1C HE2C CONECT CD 4 CE SG HD1C HD2C CONECT SG 2 CD CB CONECT CB 4 SG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OL1 2 CL HL1 CONECT CL 3 OL1 OL2 CI CONECT OL2 1 CL CONECT CI 3 NZ CL CK CONECT CK 4 CI HK1C HK2C HK3C CONECT OXT 2 C HXT CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HL1 1 OL1 CONECT HK1C 1 CK CONECT HK2C 1 CK CONECT HK3C 1 CK END HET KPY 29 HETSYN KPY PYRUVOYL-L-THIALYSINE HETNAM KPY (2R)-2-AZANYL-3-[2-[(E)-(1-OXIDANYL-1-OXIDANYLIDENE-PRO HETNAM 2 KPY PAN-2-YLIDENE)AMINO]ETHYLSULFANYL]PROPANOIC ACID FORMUL KPY C8 H14 N2 O4 S1 RESIDUE KQ7 77 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 H6 H6A CONECT C7 3 N2 N8 C12 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 N23 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 H22 H22A H22B CONECT N23 3 C20 C24 HN23 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 N32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT N32 3 C29 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 N39 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 N39 H38 H38A CONECT N39 3 C35 C38 C40 CONECT C40 4 N39 H40 H40A H40B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET KQ7 77 HETSYN KQ7 N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]ami HETSYN 2 KQ7 no}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine- HETSYN 3 KQ7 4-carboxamide HETNAM KQ7 N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl] HETNAM 2 KQ7 amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl HETNAM 3 KQ7 }amino)pyridine-3-carboxamide FORMUL KQ7 C30 H37 N7 O3 RESIDUE KR 1 END HET KR 1 HETNAM KR KRYPTON FORMUL KR Kr1 RESIDUE KR1 51 CONECT C1 2 N1 C3 CONECT F1 1 C21 CONECT N1 1 C1 CONECT O1 1 C8 CONECT C2 3 C3 C7 H2 CONECT N2 3 C12 C13 HN2 CONECT O2 1 C12 CONECT C3 3 C1 C2 C4 CONECT N3 3 C9 C13 C17 CONECT O3 1 C13 CONECT C4 3 C3 C5 H4 CONECT N4 3 C20 HN4 HN4A CONECT C5 3 C4 C6 C8 CONECT N5 2 C20 C21 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C10 CONECT C8 3 O1 C5 C9 CONECT C9 3 N3 C8 C11 CONECT C10 4 C7 H10 H10A H10B CONECT C11 3 C9 C12 C14 CONECT C12 3 N2 O2 C11 CONECT C13 3 N2 N3 O3 CONECT C14 4 C11 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 N3 C18 H17 H17A CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 N5 C19 CONECT C21 3 F1 N5 C22 CONECT C22 3 C18 C21 H22 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 END HET KR1 51 HETNAM KR1 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methy HETNAM 2 KR1 lethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carb HETNAM 3 KR1 onyl)-5-methylbenzonitrile FORMUL KR1 C22 H20 F1 N5 O3 RESIDUE KR2 54 CONECT CAY 3 CBC CAX HAY CONECT CBC 3 CAY CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAZ 3 CBA CAX HAZ CONECT CAX 3 CAY CAZ CAW CONECT CAW 3 CAX OAA NAR CONECT OAA 1 CAW CONECT NAR 3 CAW CAV NAQ CONECT CAV 4 NAR CDD HAV1 HAV2 CONECT CDD 4 CAV CNN HDD1 HDD2 CONECT CNN 4 CDD CAT HNN1 HNN2 CONECT CAT 4 CNN CAS HAT1 HAT2 CONECT CAS 4 CAT NAQ HAS1 HAS2 CONECT NAQ 3 NAR CAS CAO CONECT CAO 3 NAQ OAP CAN CONECT OAP 1 CAO CONECT CAN 4 CAO CAL HAN1 HAN2 CONECT CAL 4 CAN NAM CAK HAL CONECT NAM 3 CAL HAM1 HAM2 CONECT CAK 4 CAL CAG HAK1 HAK2 CONECT CAG 3 CAK CAH CAF CONECT CAH 3 CAG CAC HAH CONECT CAC 3 CAH FAB CAD CONECT FAB 1 CAC CONECT CAD 3 CAC FAI CAE CONECT FAI 1 CAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAG CAE FAJ CONECT FAJ 1 CAF CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HAY 1 CAY CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT HNN1 1 CNN CONECT HNN2 1 CNN CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAE 1 CAE END HET KR2 54 HETSYN KR2 (R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TR HETSYN 2 KR2 IFLUOROPHENYL)BUTAN-1-ONE HETNAM KR2 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRI HETNAM 2 KR2 FLUOROPHENYL)BUTAN-2-AMINE FORMUL KR2 C22 H24 F3 N3 O2 RESIDUE KRA 33 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 O2 C9 CONECT O2 1 C8 CONECT C9 3 C8 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET KRA 33 HETSYN KRA 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE HETNAM KRA KURASOIN A FORMUL KRA C16 H14 O3 RESIDUE KRB 36 CONECT C1 3 C3 C10 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C13 H11 CONECT C13 3 N11 C15 H13 CONECT C15 3 C9 C13 C16 CONECT C16 4 C15 C19 H161 H162 CONECT C19 3 C16 O21 C23 CONECT O21 1 C19 CONECT C23 3 C19 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C28 H251 H252 CONECT C28 3 C25 C29 C37 CONECT C29 3 C28 C31 H29 CONECT C31 3 C29 C33 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C28 C35 H37 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 END HET KRB 36 HETSYN KRB 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE HETNAM KRB KURASOIN B FORMUL KRB C18 H15 N1 O2 RESIDUE KRC 65 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 O22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C17 CONECT C11 3 C10 C12 O16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 O15 CONECT O14 1 C6 CONECT O15 2 C13 HO15 CONECT O16 2 C11 C25 CONECT C17 3 C10 N18 O20 CONECT N18 3 C17 C26 HN18 CONECT C19 4 C5 H19 H19A H19B CONECT O20 1 C17 CONECT C21 3 C1 C23 O24 CONECT O22 2 C2 HO22 CONECT C23 4 C21 H23 H23A H23B CONECT O24 1 C21 CONECT C25 4 O16 H25 H25A H25B CONECT C26 4 N18 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C37 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 3 C27 C31 C36 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT C37 4 C28 C38 H37 H37A CONECT C38 4 C37 H38 H38A H38B CONECT H3 1 C3 CONECT H12 1 C12 CONECT HO15 1 O15 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET KRC 65 HETNAM KRC (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-d HETNAM 2 KRC ihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[ HETNAM 3 KRC b,d]furan-4-carboxamide FORMUL KRC C30 H27 N1 O7 RESIDUE KRG 34 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA OAC HAB HABA CONECT OAC 2 CAB CAD CONECT CAD 3 OAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAQ CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAJ CONECT CAI 3 CAD CAH HAI CONECT CAJ 3 CAH CAK CAO CONECT CAK 3 CAJ CAL NAM CONECT CAL 4 CAK HAL HALA HALB CONECT NAM 2 CAK OAN CONECT OAN 2 NAM CAO CONECT CAO 3 CAJ OAN CAP CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAQ 3 CAF OAR OAS CONECT OAR 2 CAQ HOAR CONECT OAS 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HOAR 1 OAR END HET KRG 34 HETNAM KRG 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid FORMUL KRG C14 H15 N1 O4 RESIDUE KRH 59 CONECT N1 3 C2 C6 C12 CONECT C2 3 N1 N3 O11 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 N16 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 O13 CONECT C7 4 N3 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT O11 1 C2 CONECT C12 4 N1 H12 H12A H12B CONECT O13 1 C6 CONECT C14 3 C5 N15 C17 CONECT N15 3 C14 N16 C23 CONECT N16 2 C4 N15 CONECT C17 3 C14 N29 C34 CONECT N20 2 C21 C34 CONECT C21 3 N20 N29 H21 CONECT C23 4 N15 C24 H23 H23A CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C24 C28 C30 CONECT N29 3 C17 C21 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C17 N20 H34 CONECT C35 4 N29 H35 H35A H35B CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET KRH 59 HETNAM KRH 5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropy HETNAM 2 KRH l)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidi HETNAM 3 KRH ne-4,6(5H,7H)-dione FORMUL KRH C25 H26 N6 O2 RESIDUE KRI 34 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET KRI 34 HETNAM KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]ME HETNAM 2 KRI RCAPTO-BUTYRIC ACID FORMUL KRI C9 H17 N1 O6 S1 RESIDUE KRJ 53 CONECT N01 1 C02 CONECT C02 2 N01 C03 CONECT C03 3 C02 C04 N07 CONECT C04 3 C03 N05 H04 CONECT N05 3 C04 C06 HN05 CONECT C06 3 N05 N07 C08 CONECT N07 2 C03 C06 CONECT C08 3 C06 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C17 C21 H22 H22A CONECT C23 4 C14 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 HN26 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT HN05 1 N05 CONECT H04 1 C04 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET KRJ 53 HETNAM KRJ 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl) HETNAM 2 KRJ -1H-imidazole-2-carboxamide FORMUL KRJ C22 H25 N5 O1 RESIDUE KRL 56 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 N05 H04 H04A CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H06 H06A CONECT C07 4 N02 C06 H07 H07A CONECT C08 3 N05 C09 C23 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 N12 C22 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 O21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O21 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT O21 2 C15 C18 CONECT C22 3 C11 C23 N24 CONECT C23 3 C08 C22 H23 CONECT N24 3 C22 C25 C29 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 N24 C28 H29 H29A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H09 1 C09 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET KRL 56 HETNAM KRL 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylp HETNAM 2 KRL henyl]furan-2-carboxamide FORMUL KRL C22 H27 N5 O2 RESIDUE KRM 43 CONECT C24 4 C23 N19 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 N19 H201 H202 CONECT N19 3 C24 C20 C16 CONECT C16 3 N19 C15 N17 CONECT C15 3 C16 C14 H15 CONECT N17 2 C16 N18 CONECT N18 3 N17 C14 H18 CONECT C14 3 C15 N18 C11 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 O7 CONECT O7 2 C8 C6 CONECT C6 3 O7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H15 1 C15 CONECT H18 1 N18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 END HET KRM 43 HETNAM KRM 4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE FORMUL KRM C19 H19 N3 O2 RESIDUE KRO 34 CONECT OAB 1 CAN CONECT CAN 3 OAB OAE CAR CONECT OAE 2 CAN H1 CONECT CAR 3 CAN NAL CAS CONECT NAL 3 CAR CAT H14 CONECT CAT 3 NAL OAC NAM CONECT OAC 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAD CAS CONECT OAD 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAI CAG CONECT CAI 3 CAP CAO H8 CONECT CAO 3 CAI CAA CAQ CONECT CAA 4 CAO H9 H10 H11 CONECT CAQ 3 CAO FAF CAH CONECT FAF 1 CAQ CONECT CAH 3 CAQ CAG H12 CONECT CAG 3 CAP CAH H13 CONECT H1 1 OAE CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 NAL END HET KRO 34 HETNAM KRO 5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6- HETNAM 2 KRO tetrahydropyrimidine-4-carboxylic acid FORMUL KRO C14 H13 F1 N2 O4 RESIDUE KRP 46 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT C4 4 C1 N5 H4 H4A CONECT N5 3 C4 C6 C25 CONECT C6 3 N5 C7 C18 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C9 C15 H17 CONECT C18 3 C6 C19 C22 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C18 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 3 N5 N24 O26 CONECT O26 1 C25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN24 1 N24 END HET KRP 46 HETNAM KRP 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3 HETNAM 2 KRP ,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile FORMUL KRP C19 H21 N3 O3 RESIDUE KRV 43 CONECT C1 4 C2 N8 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT N8 3 C1 C9 C13 CONECT C9 3 N8 N10 O29 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 O28 CONECT C12 3 C11 C13 C25 CONECT C13 3 N8 C12 C14 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C16 C22 H23 CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C12 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O28 1 C11 CONECT O29 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN10 1 N10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET KRV 43 HETNAM KRV 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahy HETNAM 2 KRV dropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile FORMUL KRV C18 H19 N3 O3 RESIDUE KRW 44 CONECT O28 2 C27 H28 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 N12 H261 H262 CONECT N12 3 C26 C11 N13 CONECT C11 3 N12 C10 H11 CONECT N13 2 N12 C14 CONECT C14 3 N13 C10 H14 CONECT C10 3 C11 C14 C1 CONECT C1 3 C10 N4 C2 CONECT N4 2 C1 C5 CONECT C5 3 N4 N9 C6 CONECT N9 3 C5 N8 C CONECT N8 2 N9 N7 CONECT N7 2 N8 C6 CONECT C6 3 C5 N7 N3 CONECT N3 2 C6 C2 CONECT C2 3 C1 N3 H2 CONECT C 4 N9 C16 HC1 HC2 CONECT C16 3 C C19 C17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 C20 N22 C18 CONECT C18 3 C21 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H28 1 O28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT H19 1 C19 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H18 1 C18 END HET KRW 44 HETNAM KRW 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B] HETNAM 2 KRW PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL FORMUL KRW C19 H16 N8 O1 RESIDUE KS1 41 CONECT CAI 4 CAG CAW HAI HAIA CONECT CAG 4 CAI CAH HAG HAGA CONECT CAH 4 CAG CAJ HAH HAHA CONECT CAJ 4 CAH CAW HAJ HAJA CONECT CAW 4 CAI CAJ NAX HAW CONECT NAX 3 CAW NAN C4 CONECT NAN 2 NAX CAR CONECT C4 3 NAX N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAA C5 CONECT NAA 3 C6 HNAA HNAB CONECT C5 3 C4 C6 CAR CONECT CAR 3 NAN C5 CAP CONECT CAP 3 CAR CAF CAE CONECT CAF 3 CAP CAS HAF CONECT CAS 3 CAF CAD CAT CONECT CAD 3 CAS CAB HAD CONECT CAB 3 CAD NAO HAB CONECT NAO 3 CAB CAT HNAO CONECT CAT 3 CAS NAO NAM CONECT NAM 2 CAT CAE CONECT CAE 3 CAP NAM HAE CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAW 1 CAW CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HNAO 1 NAO CONECT HAE 1 CAE END HET KS1 41 HETNAM KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyra HETNAM 2 KS1 zolo[3,4-d]pyrimidin-4-amine FORMUL KS1 C17 H17 N7 RESIDUE KS4 43 CONECT CAI 4 CAH CAW HAI HAIA CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAJ 4 CAH CAW HAJ HAJA CONECT CAW 4 CAI CAJ NAX HAW CONECT NAX 3 CAW NAM C4 CONECT NAM 2 NAX CAT CONECT C4 3 NAX N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 HNAC HNAA CONECT C5 3 C4 C6 CAT CONECT CAT 3 NAM C5 CAP CONECT CAP 3 CAT CAG CAD CONECT CAG 3 CAP CAS HAG CONECT CAD 3 CAP CAE HAD CONECT CAE 3 CAD CAR HAE CONECT CAR 3 CAE OAN CAS CONECT OAN 2 CAR CAA CONECT CAA 4 OAN HAA HAAA HAAB CONECT CAS 3 CAG CAR OAO CONECT OAO 2 CAS CAB CONECT CAB 4 OAO HAB HABA HABB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAW 1 CAW CONECT H2 1 C2 CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET KS4 43 HETNAM KS4 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d] HETNAM 2 KS4 pyrimidin-4-amine FORMUL KS4 C17 H19 N5 O2 RESIDUE KS5 39 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAV 4 CAA CAB NAW HAV CONECT CAB 4 CAV HAB HABA HABB CONECT NAW 3 CAV NAN C4 CONECT NAN 2 NAW CAQ CONECT C4 3 NAW N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 HNAC HNAA CONECT C5 3 C4 C6 CAQ CONECT CAQ 3 NAN C5 CAP CONECT CAP 3 CAQ CAJ CAG CONECT CAJ 3 CAP CAR HAJ CONECT CAR 3 CAJ CAH CAS CONECT CAH 3 CAR CAD HAH CONECT CAD 3 CAH CAE HAD CONECT CAE 3 CAD NAL HAE CONECT NAL 2 CAE CAS CONECT CAS 3 CAR NAL CAI CONECT CAI 3 CAS CAG HAI CONECT CAG 3 CAP CAI HAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAV 1 CAV CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT H2 1 C2 CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAG 1 CAG END HET KS5 39 HETNAM KS5 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyr HETNAM 2 KS5 imidin-4-amine FORMUL KS5 C17 H16 N6 RESIDUE KSA 56 CONECT O3 1 C22 CONECT C22 3 O3 O5 C1 CONECT O5 2 C22 C26 CONECT C26 4 O5 H261 H262 H263 CONECT C1 4 C22 O4 C2 C27 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O1 C25 N1 CONECT O1 2 C2 C24 CONECT C25 4 C2 H251 H252 H253 CONECT N1 3 C2 C3 C10 CONECT C3 3 N1 C4 C8 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 C24 C17 CONECT C24 4 O1 N2 C27 H24 CONECT C27 4 C1 C24 H271 H272 CONECT C17 3 N2 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C5 CONECT C5 3 C4 C16 C6 CONECT C6 3 C5 C15 C7 CONECT C15 3 C6 O2 N3 CONECT O2 1 C15 CONECT C7 3 C6 C23 C8 CONECT C23 4 C7 N3 H231 H232 CONECT N3 3 C15 C23 HN3 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 N1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO4 1 O4 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET KSA 56 HETNAM KSA K-252A FORMUL KSA C27 H21 N3 O5 RESIDUE KSC 49 CONECT C1 3 N2 C5 N16 CONECT N2 2 C1 N3 CONECT N3 3 N2 C4 C6 CONECT C4 3 N3 C5 N9 CONECT C5 3 C1 C4 C23 CONECT C6 3 N3 C7 N11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C10 CONECT N9 2 C4 C8 CONECT C10 4 C8 H10 H10A H10B CONECT N11 3 C6 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT N16 3 C1 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C5 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 HN25 HN2A CONECT O26 2 C20 C27 CONECT C27 4 O26 H27 H27A H27B CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET KSC 49 HETNAM KSC 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino] HETNAM 2 KSC -5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide FORMUL KSC C19 H22 N6 O2 RESIDUE KSE 57 CONECT C1 3 N2 C5 N32 CONECT N2 2 C1 N3 CONECT N3 3 N2 C4 C6 CONECT C4 3 N3 C5 N9 CONECT C5 3 C1 C4 C42 CONECT C6 3 N3 C7 N15 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C11 CONECT N9 2 C4 C8 CONECT C11 4 C8 H11 H11A H11B CONECT N15 3 C6 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 N20 C21 C25 CONECT N20 3 C17 HN20 HN2A CONECT C21 4 C17 H21 H21A H21B CONECT C25 4 C17 H25 H25A H25B CONECT N32 3 C1 C33 HN32 CONECT C33 3 N32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O48 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O49 CONECT C38 3 C33 C37 H38 CONECT C42 3 C5 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 HN44 HN4A CONECT O48 2 C35 C54 CONECT O49 2 C37 C50 CONECT C50 4 O49 H50 H50A H50B CONECT C54 4 O48 H54 H54A H54B CONECT H7 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN44 1 N44 CONECT HN4A 1 N44 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 END HET KSE 57 HETNAM KSE 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphen HETNAM 2 KSE yl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxami HETNAM 3 KSE de FORMUL KSE C20 H27 N7 O3 RESIDUE KSF 36 CONECT CL23 1 C18 CONECT C18 3CL23 C17 C19 CONECT C17 3 C18 C22 N16 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N16 3 C17 C2 HN16 CONECT C2 3 N16 N3 C1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N6 C10 CONECT N6 3 C5 C7 C1 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C1 H9 CONECT C1 3 C2 N6 C9 CONECT C10 3 C5 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HN16 1 N16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET KSF 36 HETNAM KSF N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amin HETNAM 2 KSF e FORMUL KSF C18 H13 Cl1 N4 RESIDUE KSG 51 CONECT C1 4 O1 O7 C12 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C7 H2 CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 O3 C5 H4 CONECT O3 2 C4 HO3 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 O5 C7 H6 CONECT O5 2 C6 HO5 CONECT C7 4 C2 C6 O6 H7 CONECT O6 2 C7 HO6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 N2 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 N1 H12 CONECT N1 3 C12 HN11 HN12 CONECT N2 3 C10 C13 HN2 CONECT C13 3 N2 N3 C14 CONECT N3 2 C13 HN3 CONECT C14 3 C13 O8 O9 CONECT O8 1 C14 CONECT O9 2 C14 HO9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO9 1 O9 END HET KSG 51 HETSYN KSG KASUGAMYCIN HETNAM KSG (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2- HETNAM 2 KSG AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOX HETNAM 3 KSG Y-ALPHA-D-ARABINO-HEXOPYRANOSIDE FORMUL KSG C14 H25 N3 O9 RESIDUE KSH 60 CONECT N1 3 C2 C6 N9 CONECT C2 3 N1 C3 N42 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C37 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 N16 CONECT N9 2 N1 C8 CONECT C10 3 C7 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 HN12 HN1A CONECT N16 3 C8 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O31 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O26 CONECT C22 3 C17 C21 H22 CONECT O26 2 C21 C27 CONECT C27 4 O26 H27 H27A H27B CONECT O31 2 C19 C32 CONECT C32 4 O31 H32 H32A H32B CONECT C37 4 C4 C38 H37 H37A CONECT C38 4 C37 H38 H38A H38B CONECT N42 3 C2 C43 C46 CONECT C43 4 N42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 N42 C45 C53 H46 CONECT C53 4 C46 O55 H53 H53A CONECT O55 2 C53 HO55 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HO55 1 O55 END HET KSH 60 HETNAM KSH 2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydro HETNAM 2 KSH xymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-ca HETNAM 3 KSH rboxamide FORMUL KSH C22 H28 N6 O4 RESIDUE KSK 61 CONECT N1 3 C2 C6 N9 CONECT C2 3 N1 C3 N26 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C24 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 N13 CONECT N9 2 N1 C8 CONECT C10 3 C7 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 HN12 HN1A CONECT N13 3 C8 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O20 CONECT C19 3 C14 C18 H19 CONECT O20 2 C18 C21 CONECT C21 4 O20 H21 H21A H21B CONECT O22 2 C16 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C24 4 C4 C25 C30 H24 CONECT C25 4 C24 C30 H25 H25A CONECT N26 3 C2 C27 HN26 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 N29 C31 C32 CONECT N29 3 C28 HN29 HN2A CONECT C30 4 C24 C25 H30 H30A CONECT C31 4 C28 H31 H31A H31B CONECT C32 4 C28 H32 H32A H32B CONECT H3 1 C3 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET KSK 61 HETNAM KSK 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5 HETNAM 2 KSK -dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carb HETNAM 3 KSK oxamide FORMUL KSK C22 H29 N7 O3 RESIDUE KSL 42 CONECT C8 4 C7 H8 H8A H8B CONECT C7 3 C8 C5 C6 CONECT C5 3 C7 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C6 3 C7 C2 N9 CONECT C2 3 C3 C6 C1 CONECT C1 4 C2 H1 H1A H1B CONECT N9 3 C6 C10 HN9 CONECT C10 3 N9 C18 N11 CONECT C18 3 C10 C17 N14 CONECT C17 3 C18 N16 H17 CONECT N16 2 C17 C15 CONECT C15 3 N16 N14 H15 CONECT N14 3 C18 C15 C13 CONECT C13 3 N14 C12 C19 CONECT C12 3 C13 N11 H12 CONECT N11 2 C10 C12 CONECT C19 3 C13 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET KSL 42 HETNAM KSL N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8- HETNAM 2 KSL amine FORMUL KSL C20 H18 N4 RESIDUE KSM 52 CONECT CL24 1 C12 CONECT C12 3CL24 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C20 C11 CONECT C20 4 C16 H20 H20A H20B CONECT C11 3 C12 C16 N10 CONECT N10 3 C11 C9 HN10 CONECT C9 3 N10 C4 N8 CONECT C4 3 C9 C5 N3 CONECT C5 3 C4 N1 H5 CONECT N1 2 C5 C2 CONECT N8 2 C9 C7 CONECT C7 3 N8 C27 C6 CONECT C27 3 C7 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C26 N30 CONECT C26 3 C29 C6 H26 CONECT C6 3 C7 C26 N3 CONECT N3 3 C4 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N30 3 C29 C35 C31 CONECT C35 4 N30 C34 H35 H35A CONECT C34 4 C35 N33 H34 H34A CONECT N33 3 C34 C32 HN33 CONECT C32 4 N33 C43 C31 H32 CONECT C43 4 C32 H43 H43A H43B CONECT C31 4 N30 C32 H31 H31A CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN10 1 N10 CONECT H5 1 C5 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN33 1 N33 CONECT H32 1 C32 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H31 1 C31 CONECT H31A 1 C31 END HET KSM 52 HETNAM KSM N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1 HETNAM 2 KSM -yl]imidazo[1,5-a]quinoxalin-4-amine FORMUL KSM C22 H23 Cl1 N6 RESIDUE KSR 35 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 N5 N11 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 N11 C14 CONECT N11 3 C4 C10 HN11 CONECT C14 3 C10 C15 C18 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 N17 C23 CONECT N17 3 C16 C18 C27 CONECT C18 3 C14 N17 H18 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 O31 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT C27 4 N17 H27 H27A H27B CONECT O31 2 C21 C32 CONECT C32 4 O31 H32 H32A H32B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET KSR 35 HETNAM KSR 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]p HETNAM 2 KSR yrazine FORMUL KSR C16 H14 N4 O1 RESIDUE KSS 39 CONECT C1 3 N2 N5 C6 CONECT N2 3 C1 C3 C9 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 N8 C21 CONECT N8 2 C7 C9 CONECT C9 3 N2 N8 S12 CONECT S12 2 C9 C13 CONECT C13 4 S12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O30 CONECT C25 3 C24 C26 O31 CONECT C26 3 C21 C25 H26 CONECT O30 2 C24 C32 CONECT O31 2 C25 C36 CONECT C32 4 O30 H32 H32A H32B CONECT C36 4 O31 H36 H36A H36B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET KSS 39 HETNAM KSS 7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c] HETNAM 2 KSS pyrimidine FORMUL KSS C16 H17 N3 O2 S1 RESIDUE KST 34 CONECT O2 1 C9 CONECT C9 3 O2 O1 C8 CONECT O1 2 C9 HO1 CONECT C8 3 C9 S C7 CONECT S 2 C8 C6 CONECT C6 3 S C5 H6 CONECT C7 3 C8 C5 H7 CONECT C5 3 C6 C7 N1 CONECT N1 3 C5 C4 HN1 CONECT C4 4 N1 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 CA H11 H12 CONECT CA 4 C1 N C HA CONECT N 3 CA HN1A HN2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET KST 34 HETNAM KST N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE FORMUL KST C11 H16 N2 O4 S1 RESIDUE KT3 96 CONECT N2A 3 CD1 CA2 H2 CONECT CD1 3 N2A OEB CG1 CONECT OEB 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG21 CONECT CB1 4 CG1 CA1 HB11 HB21 CONECT CA1 4 CB1 C1A N1A HA1A CONECT C1A 3 CA1 O11 O1A CONECT O11 2 C1A HXT1 CONECT O1A 1 C1A CONECT N1A 3 CA1 C H1 CONECT C 3 N1A O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C5 C1 H10 CONECT C5 4 C10 C6 OA2 OA1 CONECT C6 4 C5 F2 F1 F3 CONECT F2 1 C6 CONECT F1 1 C6 CONECT F3 1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 HN81 HN82 CONECT C9 3 C4 O1 N3 CONECT O1 2 C9 HO1 CONECT N3 2 C9 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C7 C8 CONECT OEN 2 CD3 HE23 CONECT OED 1 CD3 CONECT CD3 3 OEN OED CG3 CONECT CG3 4 CD3 CB3 HG13 HG23 CONECT CB3 4 CG3 CA3 HB13 HB23 CONECT CA3 4 CB3 C3A N3A HA3 CONECT C3A 3 CA3 O3 O12 CONECT O3 1 C3A CONECT O12 2 C3A HXT3 CONECT N3A 3 CA3 CD2 H3 CONECT OEC 1 CD2 CONECT CD2 3 N3A OEC CG2 CONECT CG2 4 CD2 CB2 HG12 HG22 CONECT CB2 4 CG2 CA2 HB12 HB22 CONECT CA2 4 N2A CB2 C2A HA2A CONECT C2A 3 CA2 O2 O13 CONECT O2 1 C2A CONECT O13 2 C2A HXT2 CONECT H2 1 N2A CONECT HG11 1 CG1 CONECT HG21 1 CG1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HA1A 1 CA1 CONECT HXT1 1 O11 CONECT H1 1 N1A CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HE23 1 OEN CONECT HG13 1 CG3 CONECT HG23 1 CG3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HA3 1 CA3 CONECT HXT3 1 O12 CONECT H3 1 N3A CONECT HG12 1 CG2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HA2A 1 CA2 CONECT HXT2 1 O13 END HET KT3 96 HETNAM KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1 HETNAM 2 KT3 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL HETNAM 3 KT3 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID FORMUL KT3 C32 H40 F3 N7 O14 RESIDUE KT5 128 CONECT N2A 3 CD1 CA2 H2 CONECT CD1 3 N2A OEB CG1 CONECT OEB 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG21 CONECT CB1 4 CG1 CA1 HB11 HB21 CONECT CA1 4 CB1 C1A N1A HA1A CONECT C1A 3 CA1 O11 O1A CONECT O11 2 C1A HXT1 CONECT O1A 1 C1A CONECT N1A 3 CA1 C H1 CONECT C 3 N1A O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C5 C1 H10 CONECT C5 4 C10 C6 OA2 OA1 CONECT C6 4 C5 F2 F1 F3 CONECT F2 1 C6 CONECT F1 1 C6 CONECT F3 1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 HN81 HN82 CONECT C9 3 C4 O1 N3 CONECT O1 2 C9 HO1 CONECT N3 2 C9 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C7 C8 CONECT OEF 1 CD5 CONECT OEP 2 CD5 HE25 CONECT CD5 3 OEF OEP CG5 CONECT CG5 4 CD5 CB5 HG15 HG25 CONECT CB5 4 CG5 CA5 HB15 HB25 CONECT CA5 4 CB5 C5A N5 HA5 CONECT C5A 3 CA5 O5 O12 CONECT O5 1 C5A CONECT O12 2 C5A HXT5 CONECT N5 3 CA5 CD4 H5 CONECT OEE 1 CD4 CONECT CD4 3 N5 OEE CG4 CONECT CG4 4 CD4 CB4 HG14 HG24 CONECT CB4 4 CG4 CA4 HB14 HB24 CONECT CA4 4 CB4 C4A N4 HA4 CONECT C4A 3 CA4 O4 O13 CONECT O4 1 C4A CONECT O13 2 C4A HXT4 CONECT N4 3 CA4 CD3 H4 CONECT OED 1 CD3 CONECT CD3 3 N4 OED CG3 CONECT CG3 4 CD3 CB3 HG13 HG23 CONECT CB3 4 CG3 CA3 HB13 HB23 CONECT CA3 4 CB3 C3A N3A HA3 CONECT C3A 3 CA3 O3 O14 CONECT O3 1 C3A CONECT O14 2 C3A HXT3 CONECT N3A 3 CA3 CD2 H3 CONECT OEC 1 CD2 CONECT CD2 3 N3A OEC CG2 CONECT CG2 4 CD2 CB2 HG12 HG22 CONECT CB2 4 CG2 CA2 HB12 HB22 CONECT CA2 4 N2A CB2 C2A HA2A CONECT C2A 3 CA2 O2 O15 CONECT O2 1 C2A CONECT O15 2 C2A HXT2 CONECT H2 1 N2A CONECT HG11 1 CG1 CONECT HG21 1 CG1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HA1A 1 CA1 CONECT HXT1 1 O11 CONECT H1 1 N1A CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HE25 1 OEP CONECT HG15 1 CG5 CONECT HG25 1 CG5 CONECT HB15 1 CB5 CONECT HB25 1 CB5 CONECT HA5 1 CA5 CONECT HXT5 1 O12 CONECT H5 1 N5 CONECT HG14 1 CG4 CONECT HG24 1 CG4 CONECT HB14 1 CB4 CONECT HB24 1 CB4 CONECT HA4 1 CA4 CONECT HXT4 1 O13 CONECT H4 1 N4 CONECT HG13 1 CG3 CONECT HG23 1 CG3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HA3 1 CA3 CONECT HXT3 1 O14 CONECT H3 1 N3A CONECT HG12 1 CG2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HA2A 1 CA2 CONECT HXT2 1 O15 END HET KT5 128 HETNAM KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1 HETNAM 2 KT5 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL HETNAM 3 KT5 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GL HETNAM 4 KT5 UTAMYL-GLUTAMIC ACID FORMUL KT5 C42 H54 F3 N9 O20 RESIDUE KTA 23 CONECT C8 3 O1 O2 C7 CONECT O1 2 C8 HA CONECT O2 1 C8 CONECT C7 4 C8 C1 H7C1 H7C2 CONECT C1 4 C7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT O3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O1 END HET KTA 23 HETNAM KTA (S)-CYCLOHEXANONE-2-ACETATE FORMUL KTA C8 H12 O3 RESIDUE KTD 34 CONECT CAJ 3 CAV CAS H1 CONECT CAV 3 CAJ SAP CAU CONECT SAP 2 CAV N1 CONECT N1 2 SAP N2 CONECT N2 2 N1 CAU CONECT CAU 3 CAV N2 CAI CONECT CAI 3 CAU CAH H2 CONECT CAH 3 CAI CAS H3 CONECT CAS 3 CAJ CAH N3 CONECT N3 3 CAS CAR H4 CONECT CAR 3 N3 OAB N CONECT OAB 1 CAR CONECT N 3 CAR CA H5 CONECT CA 4 N C H6 H7 CONECT C 3 CA O CAT CONECT O 1 C CONECT CAT 3 C CAF CAG CONECT CAF 3 CAT CAD H8 CONECT CAD 3 CAF CAC H9 CONECT CAC 3 CAD CAE H10 CONECT CAE 3 CAC CAG H11 CONECT CAG 3 CAT CAE H12 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 N3 CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CA CONECT H8 1 CAF CONECT H9 1 CAD CONECT H10 1 CAC CONECT H11 1 CAE CONECT H12 1 CAG END HET KTD 34 HETNAM KTD 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)u HETNAM 2 KTD rea FORMUL KTD C15 H12 N4 O2 S1 RESIDUE KTH 10 CONECT S1 2 C5 C2 CONECT O2 1 C2' CONECT C5 3 S1 C4 H5 CONECT C2 3 S1 C2' N3 CONECT C2' 3 O2 C2 H2' CONECT C4 3 C5 N3 H4 CONECT N3 2 C2 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H4 1 C4 END HET KTH 10 HETNAM KTH 2-KETOTHIAZOLE FORMUL KTH C4 H3 N1 O1 S1 RESIDUE KTJ 22 CONECT CAH 3 CAI CAG H1 CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI OAM CAK CONECT OAM 2 CAJ H3 CONECT CAK 3 CAJ CAL H4 CONECT CAL 3 CAK CAG H5 CONECT CAG 3 CAH CAL CAC CONECT CAC 3 CAG CAB CAD CONECT CAB 3 CAC NAA H6 CONECT NAA 3 CAB NAE H7 CONECT NAE 2 NAA CAD CONECT CAD 3 CAC NAE NAF CONECT NAF 3 CAD H8 H9 CONECT H1 1 CAH CONECT H2 1 CAI CONECT H3 1 OAM CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAB CONECT H7 1 NAA CONECT H8 1 NAF CONECT H9 1 NAF END HET KTJ 22 HETNAM KTJ 4-(3-amino-1H-pyrazol-4-yl)phenol FORMUL KTJ C9 H9 N3 O1 RESIDUE KTK 34 CONECT CAO 3 CAP CAN H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAT CAR CONECT OAT 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAN H5 CONECT CAN 3 CAO CAS CAJ CONECT CAJ 3 CAN CAK CAB CONECT CAK 3 CAJ NAM NAL CONECT NAM 3 CAK H6 H7 CONECT NAL 2 CAK NAA CONECT NAA 3 NAL CAB H8 CONECT CAB 3 CAJ NAA CAC CONECT CAC 3 CAB CAH CAD CONECT CAH 3 CAC CAG H9 CONECT CAG 3 CAH CAF H10 CONECT CAF 3 CAG OAI CAE CONECT OAI 2 CAF H11 CONECT CAE 3 CAF CAD H12 CONECT CAD 3 CAC CAE OAU CONECT OAU 2 CAD H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAT CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 OAI CONECT H12 1 CAE CONECT H13 1 OAU CONECT H8 1 NAA END HET KTK 34 HETNAM KTK 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene- HETNAM 2 KTK 1,3-diol FORMUL KTK C15 H13 N3 O3 RESIDUE KTL 50 CONECT OAA 2 CAL HOAA CONECT OAB 2 CAM HOAB CONECT OAC 2 CAQ HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS HOAE CONECT OAF 2 CAT HOAF CONECT OAG 2 CAU HOAG CONECT OAH 2 CAV HOAH CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT OAK 1 SAZ CONECT CAL 4 OAA CAQ HAL HALA CONECT CAM 4 OAB CAW HAM HAMA CONECT CAN 4 CAR SAY HAN H22 CONECT CAO 4 CAS SAY HAO H23 CONECT OAP 2 CAX SAZ CONECT CAQ 4 OAC CAL CAT HAQ CONECT CAR 4 OAD CAN CAU HAR CONECT CAS 4 OAE CAO CAX HAS CONECT CAT 4 OAF CAQ CAV HAT CONECT CAU 4 OAG CAR CAW HAU CONECT CAV 4 OAH CAT CAX HAV CONECT CAW 4 CAM CAU SAY H24 CONECT CAX 4 OAP CAS CAV HAX CONECT SAY 3 CAN CAO CAW CONECT SAZ 4 OAI OAJ OAK OAP CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT H22 1 CAN CONECT H23 1 CAO CONECT H24 1 CAW END HET KTL 50 HETNAM KTL (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy HETNAM 2 KTL droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl} HETNAM 3 KTL -2,3,4,5-tetrahydroxypentyl sulfate FORMUL KTL C12 H24 O12 S2 RESIDUE KTN 64 CONECT N1 3 C1 C3 C4 CONECT C1 3 N1 N2 HC1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 HC2 CONECT C3 3 N1 C2 HC3 CONECT C4 4 N1 C5 HC41 HC42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 HC6 CONECT C7 4 C6 O2 HC71 HC72 CONECT O2 2 C5 C7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 CL2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C11 CONECT C14 4 C6 O3 H141 H142 CONECT O3 2 C14 C15 CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N3 3 C18 C21 C24 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C21 N4 H221 H222 CONECT N4 3 C22 C23 C25 CONECT C23 4 N4 C24 H231 H232 CONECT C24 4 N3 C23 H241 H242 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT CL2 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET KTN 64 HETSYN KTN KETOCONAZOLE HETNAM KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZ HETNAM 2 KTN OL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZ HETNAM 3 KTN INE FORMUL KTN C26 H28 Cl2 N4 O4 RESIDUE KTP 44 CONECT P1 4 O1 C1 O3 O4 CONECT O1 1 P1 CONECT O2 1 C2 CONECT C1 4 P1 C2 C14 HC1 CONECT C2 3 O2 C1 C3 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 HC11 CONECT C12 3 C3 C11 HC12 CONECT C13 3 C14 C22 HC13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C18 C20 HC19 CONECT C20 3 C15 C19 C21 CONECT C21 3 C20 C22 HC21 CONECT C22 3 C13 C21 HC22 CONECT HC1 1 C1 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC21 1 C21 CONECT HC22 1 C22 END HET KTP 44 HETSYN KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID HETNAM KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSP HETNAM 2 KTP HONIC ACID FORMUL KTP C22 H17 O4 P1 RESIDUE KTR 32 CONECT O3 2 C9 H1 CONECT C4 3 C5 C3 H2 CONECT C5 3 C4 N1 C8 CONECT C6 4 N1 C7 H3 H4 CONECT N1 3 C5 C6 C2 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C5 C7 C9 H7 CONECT C9 3 O3 C8 O2 CONECT C10 3 C11 C15 C1 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C10 C14 H12 CONECT O1 1 C1 CONECT C1 3 C10 O1 C2 CONECT C2 3 N1 C1 C3 CONECT C3 3 C4 C2 H13 CONECT O2 1 C9 CONECT H1 1 O3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C3 END HET KTR 32 HETSYN KTR Ketorolac HETNAM KTR (1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic HETNAM 2 KTR acid FORMUL KTR C15 H13 N1 O3 RESIDUE KTU 34 CONECT C11 3 C10 H1 H2 CONECT C10 3 C11 C9 H4 CONECT C9 4 C10 O2 H5 H3 CONECT O2 2 C9 C2 CONECT C2 4 O2 C1 C3 O6 CONECT C1 3 C2 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 H6 CONECT C3 4 C2 C4 H7 H8 CONECT O6 2 C2 C6 CONECT C6 3 O6 C7 C5 CONECT C7 4 C6 O7 C8 H10 CONECT O7 2 C7 H11 CONECT C8 4 C7 O8 H12 H13 CONECT O8 2 C8 H14 CONECT C5 3 C6 C4 H15 CONECT C4 4 C3 C5 O1 H17 CONECT O1 2 C4 H18 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 O1B CONECT H7 1 C3 CONECT H8 1 C3 CONECT H10 1 C7 CONECT H11 1 O7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 O8 CONECT H15 1 C5 CONECT H17 1 C4 CONECT H18 1 O1 CONECT H3 1 C9 END HET KTU 34 HETNAM KTU prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulo HETNAM 2 KTU pyranosidonic acid FORMUL KTU C11 H16 O7 RESIDUE KU8 49 CONECT C1N 4 C1K N2B H1N H1NA CONECT C1K 4 C1N C1L H1K H1KA CONECT C1L 4 C1K N1R H1L H1LA CONECT N1R 3 C1L C1M HN1R CONECT C1M 4 N1R C1O H1M H1MA CONECT C1O 4 C1M N2B H1O H1OA CONECT N2B 3 C1N C1O C1T CONECT C1T 3 N2B O1A C1W CONECT O1A 1 C1T CONECT C1W 3 C1T C1J C1V CONECT C1J 3 C1W C1U H1J CONECT C1V 3 C1W F1C C1G CONECT F1C 1 C1V CONECT C1G 3 C1V C1F H1G CONECT C1F 3 C1G C1U H1F CONECT C1U 3 C1J C1F C1P CONECT C1P 4 C1U C1X H1P H1PA CONECT C1X 3 C1P C1Z N1Q CONECT C1Z 3 C1X C1H C2A CONECT C1H 3 C1Z C1D H1H CONECT C1D 3 C1H C1E H1D CONECT C1E 3 C1D C1I H1E CONECT C1I 3 C1E C2A H1I CONECT C2A 3 C1Z C1I C1Y CONECT C1Y 3 C2A O1B N1S CONECT O1B 1 C1Y CONECT N1S 3 C1Y N1Q HN1S CONECT N1Q 2 C1X N1S CONECT H1N 1 C1N CONECT H1NA 1 C1N CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT HN1R 1 N1R CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1J 1 C1J CONECT H1G 1 C1G CONECT H1F 1 C1F CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1H 1 C1H CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1I 1 C1I CONECT HN1S 1 N1S END HET KU8 49 HETNAM KU8 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthala HETNAM 2 KU8 zin-1(2H)-one FORMUL KU8 C21 H21 F1 N4 O2 RESIDUE KVI 121 CONECT C7 3 O2 C8 N10 CONECT O2 1 C7 CONECT C8 4 C7 H32 H33 H34 CONECT N10 3 C7 C33 H9 CONECT C33 4 N10 C34 C35 H61 CONECT C34 3 C33 O8 N8 CONECT O8 1 C34 CONECT C35 4 C33 O9 C36 H62 CONECT O9 2 C35 H63 CONECT C36 4 C35 H64 H65 H66 CONECT N8 3 C34 C14 H40 CONECT C14 4 N8 C15 C16 H41 CONECT C15 3 C14 O5 N9 CONECT O5 1 C15 CONECT C16 4 C14 C17 C18 H12 CONECT C17 4 C16 C19 H13 H14 CONECT C18 4 C16 H15 H16 H17 CONECT C19 4 C17 H42 H43 H44 CONECT N9 3 C15 C20 H45 CONECT C20 4 N9 C21 C25 H18 CONECT C21 4 C20 C22 H19 H20 CONECT C22 4 C21 C23 H21 H22 CONECT C23 4 C22 C24 H46 H47 CONECT C24 4 C23 H48 H49 H50 CONECT C25 3 C20 O6 C26 CONECT O6 1 C25 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 C28 C32 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 H58 H59 H60 CONECT C32 3 C27 O7 N6 CONECT O7 1 C32 CONECT N6 3 C32 C9 H35 CONECT C9 4 N6 C10 C11 H8 CONECT C10 3 C9 O3 N1 CONECT O3 1 C10 CONECT C11 4 C9 C12 H10 H11 CONECT C12 4 C11 C13 H36 H37 CONECT C13 3 C12 O4 N7 CONECT O4 1 C13 CONECT N7 3 C13 H38 H39 CONECT N1 3 C10 C1 H25 CONECT C1 4 N1 C6 C2 H1 CONECT C6 3 C1 O1 N5 CONECT O1 1 C6 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 N2 H6 H7 CONECT N2 3 C4 C5 H26 CONECT C5 3 N2 N4 N3 CONECT N4 3 C5 H28 H29 CONECT N3 2 C5 H27 CONECT N5 3 C6 H30 H31 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C8 CONECT H9 1 N10 CONECT H61 1 C33 CONECT H62 1 C35 CONECT H63 1 O9 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C36 CONECT H40 1 N8 CONECT H41 1 C14 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H42 1 C19 CONECT H43 1 C19 CONECT H44 1 C19 CONECT H45 1 N9 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H46 1 C23 CONECT H47 1 C23 CONECT H48 1 C24 CONECT H49 1 C24 CONECT H50 1 C24 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H35 1 N6 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H38 1 N7 CONECT H39 1 N7 CONECT H25 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H26 1 N2 CONECT H28 1 N4 CONECT H29 1 N4 CONECT H27 1 N3 CONECT H30 1 N5 CONECT H31 1 N5 END HET KVI 121 HETNAM KVI (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino HETNAM 2 KVI )-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-b HETNAM 3 KVI utyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamim HETNAM 4 KVI idamido-1-oxopentan-2-yl]pentanediamide FORMUL KVI C36 H66 N10 O9 RESIDUE KVS 122 CONECT C 3 O CH3 N1 CONECT O 1 C CONECT CH3 4 C HH3 HH3A HH3B CONECT N1 3 C CA HN1 CONECT CA 4 N1 C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HOG1 CONECT CG2 4 CB HG2 HG2A HG2B CONECT N2 3 C1 CA1 HN2 CONECT CA1 4 N2 C2 CB1 HA1 CONECT C2 3 CA1 O2 N3 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG3 HB1 CONECT CG1 3 CB1 CD1 HG1 CONECT CG3 4 CB1 HG3 HG3A HG3B CONECT CD1 3 CG1 HD1 HD1A CONECT N3 3 C2 CA2 HN3 CONECT CA2 4 N3 CB2 CW HA2 CONECT CB2 4 CA2 CG HB2 HB2A CONECT CG 4 CB2 CD2 HG HGA CONECT CD2 4 CG CE HD2 HD2A CONECT CE 4 CD2 HE HEA HEB CONECT CW 4 CA2 OA OB CZ CONECT OA 2 CW HOA CONECT OB 2 CW HOB CONECT CZ 4 CW CJ HZ HZA CONECT CJ 4 CZ CL C3 HJ CONECT CL 4 CJ CX HL HLA CONECT CX 4 CL CV HX HXA CONECT CV 4 CX CY HV HVA CONECT CY 4 CV HY HYA HYB CONECT C3 3 CJ O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 CA3 HN4 CONECT CA3 4 N4 C4 CB3 HA3 CONECT C4 3 CA3 O4 N5 CONECT O4 1 C4 CONECT CB3 4 CA3 CG4 HB3 HB3A CONECT CG4 4 CB3 CD3 HG4 HG4A CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HNE2 HNEA CONECT N5 3 C4 CA4 HN5 CONECT CA4 4 N5 C5 CB4 HA4 CONECT C5 3 CA4 O5 N6 CONECT O5 1 C5 CONECT CB4 4 CA4 CG5 HB4 HB4A CONECT CG5 4 CB4 CD4 HG5 HG5A CONECT CD4 4 CG5 NE5 HD4 HD4A CONECT NE5 3 CD4 CZ1 HNE5 CONECT CZ1 3 NE5 NH1 NH2 CONECT NH1 3 CZ1 HNH1 HNHA CONECT NH2 2 CZ1 HNH2 CONECT N6 3 C5 HN6 HN6A CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HN2 1 N2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HN3 1 N3 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HOA 1 OA CONECT HOB 1 OB CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HJ 1 CJ CONECT HL 1 CL CONECT HLA 1 CL CONECT HX 1 CX CONECT HXA 1 CX CONECT HV 1 CV CONECT HVA 1 CV CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HN4 1 N4 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HG4 1 CG4 CONECT HG4A 1 CG4 CONECT HNE2 1 NE2 CONECT HNEA 1 NE2 CONECT HN5 1 N5 CONECT HA4 1 CA4 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HG5 1 CG5 CONECT HG5A 1 CG5 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HNE5 1 NE5 CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET KVS 122 HETNAM KVS N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino HETNAM 2 KVS ]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynona HETNAM 3 KVS noyl]-L-glutaminyl-L-argininamide FORMUL KVS C36 H66 N10 O10 RESIDUE KVY 62 CONECT N 3 C1 HN HNA CONECT C1 3 N C2 C4 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C7 HN2 CONECT O2 1 C12 CONECT C3 3 N1 C2 C6 CONECT N3 3 C9 C10 C11 CONECT O3 1 C18 CONECT C4 3 C1 N1 H4 CONECT N4 3 C12 C13 HN4 CONECT O4 1 C21 CONECT C5 4 N1 H5 H5A H5B CONECT N5 3 C15 C16 C17 CONECT C6 3 O1 N2 C3 CONECT N6 3 C18 C19 HN6 CONECT C7 3 N2 C8 C10 CONECT N7 3 C21 C22 HN7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N3 C8 C12 CONECT C10 3 N3 C7 H10 CONECT C11 4 N3 H11 H11A H11B CONECT C12 3 O2 N4 C9 CONECT C13 3 N4 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 N5 C14 C18 CONECT C16 3 N5 C13 H16 CONECT C17 4 N5 H17 H17A H17B CONECT C18 3 O3 N6 C15 CONECT C19 4 N6 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 O4 N7 C20 CONECT C22 4 N7 H22 H22A H22B CONECT HN 1 N CONECT HNA 1 N CONECT HN7 1 N7 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET KVY 62 HETNAM KVY 4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methyl HETNAM 2 KVY amino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl] HETNAM 3 KVY -1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide FORMUL KVY C22 H28 N8 O4 RESIDUE KWS 29 CONECT C 3 O CA3 OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 N2 N3 CA CONECT C2 3 O2 N3 CA2 CONECT N2 2 C1 CA2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA 4 N C1 CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB2 3 CA2 HB2 HB2A CONECT OG1 2 CB HOG1 CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET KWS 29 HETSYN KWS PEPTIDE DERIVED CHROMOPHORE HETNAM KWS {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-ox HETNAM 2 KWS o-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL KWS C9 H13 N3 O4 RESIDUE KWT 55 CONECT C1 4 O1 C9 C23 HC1 CONECT O1 2 C1 C2 CONECT C9 4 C1 C4 C8 C10 CONECT C23 4 C1 O8 H231 H232 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C9 C3 C5 CONECT C19 3 C3 O5 H19 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O3 C7 CONECT O5 2 C19 C5 CONECT O3 1 C6 CONECT C7 3 C6 C8 C15 CONECT O6 2 C11 C21 CONECT C11 4 O6 C8 C12 H11 CONECT C21 3 O6 O7 C22 CONECT C8 3 C9 C7 C11 CONECT C15 4 C7 C13 C16 H15 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C15 C12 C14 C18 CONECT C14 4 C13 H141 H142 H143 CONECT C18 3 C13 C17 O4 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C18 C16 H171 H172 CONECT O4 1 C18 CONECT O7 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT O8 2 C23 C24 CONECT C24 4 O8 H241 H242 H243 CONECT HC1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET KWT 55 HETSYN KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,1 HETSYN 2 KWT 0,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3 HETSYN 3 KWT H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE HETSYN 4 KWT ; WORTMANNIN HETNAM KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)MET HETNAM 2 KWT HYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3 HETNAM 3 KWT H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETAT HETNAM 4 KWT E FORMUL KWT C23 H24 O8 RESIDUE KWZ 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C26 CONECT C7 3 C2 C12 C16 CONECT C8 4 C4 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C21 C25 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C17 4 C13 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT C21 4 N11 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N11 C24 H25 H25A CONECT C26 2 C6 N27 CONECT N27 1 C26 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET KWZ 48 HETNAM KWZ 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl HETNAM 2 KWZ ]pyrimidine-2-carbonitrile FORMUL KWZ C20 H21 F3 N4 RESIDUE KX1 54 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C17 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N18 H9 H9A CONECT C10 4 C2 C11 C13 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C14 H12 H12A CONECT C13 4 C10 C15 H13 H13A CONECT C14 4 C12 C16 H14 H14A CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C14 C15 H16 H16A CONECT C17 2 C6 N19 CONECT N18 3 C9 C20 C24 CONECT N19 1 C17 CONECT C20 4 N18 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N18 C23 H24 H24A CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET KX1 54 HETNAM KX1 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-ca HETNAM 2 KX1 rbonitrile FORMUL KX1 C20 H30 N4 RESIDUE KX2 96 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C20 HN1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C22 CONECT N2 3 C24 HN2 HN2A CONECT O2 2 C6 C23 CONECT C3 3 C2 C4 H3 CONECT O3 2 C7 C24 CONECT C4 3 C3 C5 H4 CONECT O4 1 C24 CONECT C5 3 C4 C6 H5 CONECT O5 2 C11 HO5 CONECT C6 4 O2 C5 C7 H6 CONECT O6 2 C12 C27 CONECT C7 4 O3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT O8 1 C18 CONECT C9 3 C8 C10 H9 CONECT O9 1 C21 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 O5 C10 C12 H11 CONECT C12 4 O6 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C28 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 N29 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 O9 C16 C20 CONECT C22 4 C2 H22 H22A H22B CONECT C23 4 O2 H23 H23A H23B CONECT C24 3 N2 O3 O4 CONECT C25 4 C8 H25 H25A H25B CONECT C26 4 C10 H26 H26A H26B CONECT C27 4 O6 H27 H27A H27B CONECT C28 4 C14 H28 H28A H28B CONECT N29 3 C17 C30 HN29 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C36 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 N32 C35 H36 H36A CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET KX2 96 HETNAM KX2 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimet HETNAM 2 KX2 hoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrr HETNAM 3 KX2 olidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(2 HETNAM 4 KX2 1),4,6,10,18-pentaen-9-yl carbamate FORMUL KX2 C34 H50 N4 O8 RESIDUE KXA 48 CONECT C01 3 C02 C04 H01 CONECT C02 3 C01 C05 H02 CONECT C03 3 C06 C08 H03 CONECT C04 3 C01 C12 H04 CONECT C05 3 C02 C13 H05 CONECT C06 3 C03 C14 H06 CONECT C07 3 C14 C15 H07 CONECT C08 3 C03 C09 C15 CONECT C09 3 C08 C10 C11 CONECT C10 3 C09 C16 C19 CONECT C11 3 C09 C17 C22 CONECT C12 3 C04 C13 N24 CONECT C13 3 C05 C12 O27 CONECT C14 3 C06 C07 CL1 CONECT C15 3 C07 C08 CL2 CONECT C16 3 C10 C18 N23 CONECT C17 3 C11 C20 N23 CONECT C18 3 C16 N24 O26 CONECT C19 4 C10 N24 H19 H19A CONECT C20 4 C17 H20 H20A H20B CONECT C21 4 O27 H21 H21A H21B CONECT C22 4 C11 N25 H22 H22A CONECT N23 2 C16 C17 CONECT N24 3 C12 C18 C19 CONECT N25 3 C22 HN25 HN2A CONECT O26 1 C18 CONECT O27 2 C13 C21 CONECT CL1 1 C14 CONECT CL2 1 C15 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET KXA 48 HETNAM KXA 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphen HETNAM 2 KXA yl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one FORMUL KXA C22 H19 Cl2 N3 O2 RESIDUE KXB 44 CONECT C01 3 C02 C04 H01 CONECT C02 3 C01 C08 H02 CONECT C03 3 C08 C09 H03 CONECT C04 3 C01 C05 C09 CONECT C05 3 C04 C06 C07 CONECT C06 3 C05 C10 C13 CONECT C07 3 C05 C11 C16 CONECT C08 3 C02 C03 CL1 CONECT C09 3 C03 C04 CL2 CONECT C10 3 C06 C12 N19 CONECT C11 3 C07 C14 N19 CONECT C12 3 C10 N20 O22 CONECT C13 4 C06 N20 H13 H13A CONECT C14 4 C11 H14 H14A H14B CONECT C15 4 O23 H15 H15A H15B CONECT C16 4 C07 N21 H16 H16A CONECT C17 4 C18 N20 H17 H17A CONECT C18 4 C17 O23 H18 H18A CONECT N19 2 C10 C11 CONECT N20 3 C12 C13 C17 CONECT N21 3 C16 HN21 HN2A CONECT O22 1 C12 CONECT O23 2 C15 C18 CONECT CL1 1 C08 CONECT CL2 1 C09 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET KXB 44 HETNAM KXB 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy HETNAM 2 KXB l)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one FORMUL KXB C18 H19 Cl2 N3 O2 RESIDUE KXN 35 CONECT O94 2 C94 HO94 CONECT C94 3 O94 C93 C95 CONECT C93 3 C94 O93 C92 CONECT O93 2 C93 HO93 CONECT C92 3 C93 C91 H92 CONECT C95 3 C94 C96 H95 CONECT C96 3 C95 C91 H96 CONECT C91 3 C92 C96 C2 CONECT C2 4 C91 O1 C3 H2 CONECT O1 2 C2 C9 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C10 H4 H4A CONECT C10 3 C4 C9 C5 CONECT C9 3 O1 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C5 3 C10 O51 C6 CONECT O51 2 C5 HO51 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 O71 CONECT O71 2 C7 HO71 CONECT HO94 1 O94 CONECT HO93 1 O93 CONECT H92 1 C92 CONECT H95 1 C95 CONECT H96 1 C96 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT HO51 1 O51 CONECT H6 1 C6 CONECT HO71 1 O71 END HET KXN 35 HETNAM KXN (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene HETNAM 2 KXN -3,5,7-triol FORMUL KXN C15 H14 O6 RESIDUE KXO 46 CONECT C4 3 C5 C15 H4 CONECT C5 3 C4 C16 H5 CONECT C6 3 C13 C14 H6 CONECT C7 3 C15 N20 H7 CONECT C8 4 C10 C17 H8 H8A CONECT C10 4 C8 N22 H10 H10A CONECT C13 3 C6 C2 C16 CONECT C15 3 C4 C7 C18 CONECT C17 4 C8 C9 N21 H17 CONECT C1 3 C2 C3 H1 CONECT C2 3 C13 C1 H2 CONECT C3 3 C1 C14 H3 CONECT C9 4 C17 C11 H9 H9A CONECT C11 4 C9 N22 H11 H11A CONECT C12 4 C19 N22 H12 H12A CONECT C14 3 C6 C3 F24 CONECT C16 3 C5 C13 N20 CONECT C18 3 C15 N21 O23 CONECT C19 4 C12 F25 F26 F27 CONECT N20 2 C7 C16 CONECT N21 3 C17 C18 HN21 CONECT N22 3 C10 C11 C12 CONECT O23 1 C18 CONECT F24 1 C14 CONECT F25 1 C19 CONECT F26 1 C19 CONECT F27 1 C19 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN21 1 N21 END HET KXO 46 HETNAM KXO 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin HETNAM 2 KXO -4-yl]pyridine-3-carboxamide FORMUL KXO C19 H19 F4 N3 O1 RESIDUE KY1 25 CONECT CA 4 CB C HAC1 HAC2 CONECT CB 4 CA C1 HBC1 HBC2 CONECT CG 3 CD1 CD2 N1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB CD2 O2 CONECT O2 1 C1 CONECT N1 3 CG H1N1 H1N2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET KY1 25 HETNAM KY1 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID FORMUL KY1 C10 H11 N1 O3 RESIDUE KYA 21 CONECT N 2 C2 C7 CONECT C1 3 C2 C3 C4 CONECT O1 2 C3 HO1 CONECT C2 3 N C1 C5 CONECT O2 1 C10 CONECT C3 3 C1 O1 C6 CONECT O3 2 C10 HO3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 N C6 C10 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 O2 O3 C7 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 END HET KYA 21 HETSYN KYA Kynurenic acid HETNAM KYA 4-hydroxyquinoline-2-carboxylic acid FORMUL KYA C10 H7 N1 O3 RESIDUE KYN 27 CONECT C 3 OXT CA O CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT C1 3 O2 CB CD2 CONECT N1 3 CG HN1 HN1A CONECT O2 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 C1 CA HB HBA CONECT CG 3 N1 CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 C1 CG CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET KYN 27 HETSYN KYN L-KYNURENINE HETNAM KYN (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid FORMUL KYN C10 H12 N2 O3 RESIDUE KYQ 32 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 2 CE C11 CONECT C11 3 NZ C12 C13 CONECT C12 3 C11 O16 O15 CONECT O16 2 C12 HO16 CONECT O15 1 C12 CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 HO14 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HO16 1 O16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 CONECT HOXT 1 OXT END HET KYQ 32 HETNAM KYQ (E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine FORMUL KYQ C9 H16 N2 O5 RESIDUE KYS 68 CONECT O56 1 C54 CONECT C54 3 O56 N55 N53 CONECT N55 3 C54 C50 HN55 CONECT C50 4 N55 C51 C49 H50 CONECT C51 4 C50 S52 H511 H512 CONECT S52 2 C51 C48 CONECT N53 3 C54 C49 HN53 CONECT C49 4 C50 N53 C48 H49 CONECT C48 4 S52 C49 C47 H48 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C40 H451 H452 CONECT C40 4 C45 C39 H401 H402 CONECT C39 3 C40 O41 N19 CONECT O41 1 C39 CONECT N19 3 C39 C21 HN19 CONECT C21 3 N19 C22 C20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C33 H23 CONECT C20 3 C21 C24 H20 CONECT C24 3 C20 C33 H24 CONECT C33 3 C23 C24 S30 CONECT S30 4 C33 O31 O32 N26 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N26 3 S30 RU1 C28 CONECT CL2 1 RU1 CONECT C6 4 RU1 C7 C5 H6 CONECT C7 4 RU1 C6 C8 H7 CONECT C8 4 RU1 C7 C9 H8 CONECT C9 4 RU1 C8 C10 H9 CONECT C10 4 RU1 C9 C5 H10 CONECT C5 4 RU1 C6 C10 H5 CONECT C28 4 N26 C29 H281 H282 CONECT C29 4 C28 N27 H291 H292 CONECT N27 3 RU1 C29 HN27 CONECT HN55 1 N55 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN53 1 N53 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN27 1 N27 END HET KYS 68 HETNAM KYS N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S, HETNAM 2 KYS 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA HETNAM 3 KYS NAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III) FORMUL KYS C24 H31 Cl1 N5 O4 Ru1 S2 RESIDUE KYT 73 CONECT CL1 1 RU1 CONECT N1 4 RU1 C1 HAF1 HAF2 CONECT C1 4 N1 C2 C13 HAE CONECT C2 4 C1 N3 HAD1 HAD2 CONECT C3 4 RU1 C4 C7 C11 CONECT C4 4 C3 C5 C6 H10 CONECT C5 4 C4 H81C H82C H83C CONECT C6 4 C4 H71C H72C H73C CONECT C7 3 C3 C8 H1 CONECT C8 4 RU1 C7 C9 H2 CONECT C9 3 C8 C10 C12 CONECT C10 4 C9 H91C H92C H93C CONECT C11 3 C3 C12 H5 CONECT C12 4 RU1 C9 C11 H4 CONECT N2 4 RU1 C13 HAI1 HAI2 CONECT C13 4 C1 N2 C14 HAH CONECT C14 4 C13 N3 HAG1 HAG2 CONECT N3 3 C2 C14 C15 CONECT C15 3 N3 O1 C16 CONECT O1 1 C15 CONECT C16 4 C15 C17 H401 H402 CONECT C17 4 C16 C18 H451 H452 CONECT C18 4 C17 C19 H461 H462 CONECT C19 4 C18 C20 H471 H472 CONECT C20 4 C19 C21 S1 H48 CONECT C21 4 C20 N4 C23 H49 CONECT N4 3 C21 C24 H53 CONECT S1 2 C20 C22 CONECT C22 4 S1 C23 H511 H512 CONECT C23 4 C21 C22 N5 H50 CONECT N5 3 C23 C24 H55 CONECT C24 3 N4 N5 O2 CONECT O2 1 C24 CONECT HAF1 1 N1 CONECT HAF2 1 N1 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H5 1 C11 CONECT H4 1 C12 CONECT HAI1 1 N2 CONECT HAI2 1 N2 CONECT HAE 1 C1 CONECT HAD1 1 C2 CONECT HAD2 1 C2 CONECT HAH 1 C13 CONECT H10 1 C4 CONECT H81C 1 C5 CONECT H82C 1 C5 CONECT H83C 1 C5 CONECT H71C 1 C6 CONECT H72C 1 C6 CONECT H73C 1 C6 CONECT H91C 1 C10 CONECT H92C 1 C10 CONECT H93C 1 C10 CONECT HAG1 1 C14 CONECT HAG2 1 C14 CONECT H401 1 C16 CONECT H402 1 C16 CONECT H451 1 C17 CONECT H452 1 C17 CONECT H461 1 C18 CONECT H462 1 C18 CONECT H471 1 C19 CONECT H472 1 C19 CONECT H48 1 C20 CONECT H49 1 C21 CONECT H53 1 N4 CONECT H50 1 C23 CONECT H55 1 N5 CONECT H511 1 C22 CONECT H512 1 C22 END HET KYT 73 HETNAM KYT (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)- HETNAM 2 KYT 5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-O HETNAM 3 KYT NE-P-CYMENE-CHLORO-RUTHENIUM(III) FORMUL KYT C24 H39 Cl1 N5 O2 Ru1 S1 1+ RESIDUE KZ9 33 CONECT OAB 2 CAQ HAB CONECT CAQ 3 OAB CAG CAE CONECT CAG 3 CAQ CAR HAG CONECT CAE 3 CAQ CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAR HAF CONECT CAR 3 CAG CAF CAS CONECT CAS 4 CAR CAP NAL HAS CONECT CAP 3 CAS CAM CAO CONECT CAM 3 CAP OAA CAI CONECT OAA 1 CAM CONECT CAI 4 CAM CAH HAI1 HAI2 CONECT CAH 4 CAI CAJ HAH1 HAH2 CONECT CAJ 4 CAH CAO HAJ1 HAJ2 CONECT CAO 3 CAP CAJ NAK CONECT NAK 3 CAO CAN HAK CONECT CAN 3 NAK SAC NAL CONECT SAC 1 CAN CONECT NAL 3 CAS CAN HAL CONECT HAB 1 OAB CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAS 1 CAS CONECT HAL 1 NAL CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 NAK END HET KZ9 33 HETSYN KZ9 (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydro HETSYN 2 KZ9 quinazolin-5(1H)-one HETNAM KZ9 (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQ HETNAM 2 KZ9 UINAZOLIN-5(6H)-ONE FORMUL KZ9 C14 H14 N2 O2 S1 RESIDUE KZI 54 CONECT O1 1 C14 CONECT O2 2 C19 C21 CONECT O3 2 C23 C27 CONECT N4 2 C13 C22 CONECT N5 3 C20 C22 HN5 CONECT N6 3 C14 HN6 HN6A CONECT N8 2 C15 C17 CONECT N9 3 C13 C18 HN9 CONECT C10 3 C19 C23 H10 CONECT C11 4 C20 C25 H11 H11A CONECT C12 3 C18 C23 H12 CONECT C13 3 N4 N9 C17 CONECT C14 3 O1 N6 C17 CONECT C15 3 N8 C22 H15 CONECT C16 3 C18 C19 H16 CONECT C17 3 N8 C13 C14 CONECT C18 3 N9 C12 C16 CONECT C19 3 O2 C10 C16 CONECT C20 4 N5 C11 C24 H20 CONECT C21 4 O2 H21 H21A H21B CONECT C22 3 N4 N5 C15 CONECT C23 3 O3 C10 C12 CONECT C24 4 C20 C28 N42 H24 CONECT C25 4 C11 C26 H25 H25A CONECT C26 4 C25 C28 H26 H26A CONECT C27 4 O3 H27 H27A H27B CONECT C28 4 C24 C26 H28 H28A CONECT N42 3 C24 HN42 HN4A CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN42 1 N42 CONECT HN4A 1 N42 END HET KZI 54 HETNAM KZI 5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyp HETNAM 2 KZI henyl)amino]pyrazine-2-carboxamide FORMUL KZI C19 H26 N6 O3 RESIDUE KZL 53 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 H8 H8A H8B CONECT O9 2 C3 C10 CONECT C10 4 O9 H10 H10A H10B CONECT N11 3 C5 C12 HN11 CONECT C12 3 N11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N24 CONECT N15 3 C14 C16 C23 CONECT C16 3 N15 C17 N21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 HN20 HN2A CONECT N21 2 C16 N22 CONECT N22 2 N21 C23 CONECT C23 3 N15 N22 H23 CONECT N24 3 C14 C25 HN24 CONECT C25 4 N24 C26 C27 C28 CONECT C26 4 C25 N29 H26 H26A CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT N29 3 C26 HN29 HN2B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN29 1 N29 CONECT HN2B 1 N29 END HET KZL 53 HETNAM KZL 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyp HETNAM 2 KZL henyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxam HETNAM 3 KZL ide FORMUL KZL C18 H24 N8 O3 RESIDUE KZM 68 CONECT O1 1 C13 CONECT O2 2 C18 C20 CONECT O3 2 C22 C26 CONECT N4 2 C12 C21 CONECT N5 3 C19 C21 HN5 CONECT N6 3 C13 HN6 HN6A CONECT C7 3 N14 C16 N29 CONECT N8 3 C12 C17 HN8 CONECT C9 3 C18 C22 H9 CONECT C10 4 C19 C24 H10 H10A CONECT C11 3 C17 C22 H11 CONECT C12 3 N4 N8 C16 CONECT C13 3 O1 N6 C16 CONECT N14 3 C7 C21 N30 CONECT C15 3 C17 C18 H15 CONECT C16 3 C7 C12 C13 CONECT C17 3 N8 C11 C15 CONECT C18 3 O2 C9 C15 CONECT C19 4 N5 C10 C23 H19 CONECT C20 4 O2 H20 H20A H20B CONECT C21 3 N4 N5 N14 CONECT C22 3 O3 C9 C11 CONECT C23 4 C19 C27 N28 H23 CONECT C24 4 C10 C25 H24 H24A CONECT C25 4 C24 C27 H25 H25A CONECT C26 4 O3 H26 H26A H26B CONECT C27 4 C23 C25 H27 H27A CONECT N28 3 C23 HN28 HN2A CONECT N29 2 C7 C31 CONECT N30 2 N14 C31 CONECT C31 3 N29 N30 C32 CONECT C32 3 C31 C33 C34 CONECT C33 3 C32 C35 H33 CONECT C34 3 C32 C36 H34 CONECT C35 3 C33 C37 H35 CONECT C36 3 C34 C37 O66 CONECT C37 3 C35 C36 H37 CONECT O66 2 C36 HO66 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT HO66 1 O66 CONECT HN5 1 N5 END HET KZM 68 HETNAM KZM 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyp HETNAM 2 KZM henyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]p HETNAM 3 KZM yrimidine-8-carboxamide FORMUL KZM C26 H30 N8 O4 RESIDUE L00 73 CONECT N5 3 C9 C1 C2 CONECT C9 3 N5 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 CL CONECT C13 3 C12 N1 N2 CONECT N1 2 C9 C13 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C20 4 N6 C21 C22 C30 CONECT N6 3 C20 HN61 HN62 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 2 N4 C30 CONECT N4 2 N3 C29 CONECT C29 3 C11 N4 O4 CONECT O4 2 C29 C30 CONECT C30 3 C20 N3 O4 CONECT C1 4 N5 C6 H11 H12 CONECT C2 4 N5 C3 H21 H22 CONECT CL 1 C12 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 C4 CONECT C4 4 O1 H41 H42 H43 CONECT C5 4 C6 C7 C8 H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C5 C6 H71 H72 CONECT C8 4 C5 H81 H82 H83 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET L00 73 HETSYN L00 N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXA HETSYN 2 L00 DIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-ME HETSYN 3 L00 THYLCYCLOPROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETH HETSYN 4 L00 ANESULFONAMIDE HETNAM L00 (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-meth HETNAM 2 L00 ylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)am HETNAM 3 L00 ino]pyridin-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan- HETNAM 4 L00 2-amine FORMUL L00 C26 H35 Cl1 N6 O4 S1 RESIDUE L01 80 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 N4 H3C1 H3C2 CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C8 3 N4 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C21 C28 H19 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C19 O30 C31 H28 CONECT O30 2 C28 H30 CONECT C31 4 C28 N32 H311 H312 CONECT N32 3 C31 C35 H32 CONECT C35 4 N32 C36 H351 H352 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C43 CONECT O41 2 C40 C42 CONECT C42 4 O41 H421 H422 H423 CONECT C43 3 C36 C40 H43 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H43 1 C43 END HET L01 80 HETSYN L01 HYDROXYETHYLAMINE BACE INHIBITOR HETNAM L01 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMI HETNAM 2 L01 NO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE FORMUL L01 C32 H41 N3 O4 RESIDUE L02 34 CONECT N1 3 N3 C6 H1 CONECT N3 2 N1 C4 CONECT C4 3 N3 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 C8 C15 H7 CONECT C8 4 C7 C10 H8C1 H8C2 CONECT C10 4 C8 N12 H101 H102 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C15 H131 H132 CONECT C15 4 C7 C13 H151 H152 CONECT C20 3 C21 C28 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 CL1 CONECT C28 3 C20 C26 H28 CONECT CL1 1 C26 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 END HET L02 34 HETNAM L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE FORMUL L02 C14 H16 Cl1 N3 RESIDUE L03 22 CONECT C1 4 S2 H1C1 H1C2 H1C3 CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N7 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C3 C6 H7 CONECT C8 3 C6 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL12 C13 CONECT CL12 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET L03 22 HETNAM L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE FORMUL L03 C9 H8 Cl1 N3 S1 RESIDUE L04 100 CONECT C1 4 C2 C23 H11A H12A CONECT C2 4 C1 C3 C18 H2 CONECT C3 3 C2 O4 O5 CONECT C4 4 C21 H41 H42A H43A CONECT C5 3 C6 C13 C43 CONECT C6 3 C5 C17 H6 CONECT C7 4 C8 C16 C18 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C5 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C7 N18 O17 CONECT C17 3 C6 C41 H17 CONECT C18 4 C2 C7 H181 H182 CONECT C19 4 C20 C27 N18 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C4 C20 C22 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C1 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT C26 3 C29 N1 O1 CONECT C27 3 C19 N29 O28 CONECT C28 4 C36 N1 H281 H282 CONECT C29 3 C26 C36 C37 CONECT C30 3 C31 C35 N29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C28 C29 C38 CONECT C37 3 C29 C40 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C37 C39 H40 CONECT C41 3 C17 C42 F1 CONECT C42 3 C41 C43 H42 CONECT C43 3 C5 C42 H43 CONECT N1 3 C25 C26 C28 CONECT N18 3 C16 C19 HN8 CONECT N29 3 C27 C30 HN9 CONECT O1 1 C26 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT O17 1 C16 CONECT O28 1 C27 CONECT F1 1 C41 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HN8 1 N18 CONECT HN9 1 N29 CONECT HO5 1 O5 END HET L04 100 HETSYN L04 L004 HETNAM L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMO HETNAM 2 L04 YL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-Y HETNAM 3 L04 L)-BUTYL]-HEXANOIC ACID FORMUL L04 C43 H48 F1 N3 O5 RESIDUE L05 49 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C28 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 C20 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C20 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C8 N12 O21 CONECT O21 1 C20 CONECT C22 3 C9 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C6 C29 H28 CONECT C29 3 C3 C28 H29 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET L05 49 HETNAM L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-D HETNAM 2 L05 IONE FORMUL L05 C24 H20 N2 O3 RESIDUE L06 28 CONECT S 2 C1 HS CONECT C1 4 S C2 H11 H12A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 HN8 CONECT N9 3 C7 HN91 HN92 CONECT C10 3 C2 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT HS 1 S CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 END HET L06 28 HETNAM L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANO HETNAM 2 L06 IC ACID FORMUL L06 C7 H15 N3 O2 S1 RESIDUE L07 30 CONECT C7 4 C8 C6 H1 H2 CONECT C8 4 C7 H3 H4 H5 CONECT C12 3 C11 C1 H6 CONECT C11 3 C12 C10 H7 CONECT C10 3 C11 C9 H8 CONECT C9 3 C10 C2 H9 CONECT N2 2 C4 C5 CONECT N1 2 C1 C CONECT N 3 C H10 H11 CONECT C2 3 C9 C3 C1 CONECT C3 3 C2 C4 S CONECT C4 3 N2 C3 C CONECT C5 3 N2 C6 S CONECT C6 4 C7 C5 H12 H13 CONECT C1 3 C12 N1 C2 CONECT C 3 N1 N C4 CONECT S 2 C3 C5 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C10 CONECT H9 1 C9 CONECT H10 1 N CONECT H11 1 N CONECT H12 1 C6 CONECT H13 1 C6 END HET L07 30 HETSYN L07 CL075, 3M-002 HETNAM L07 2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine FORMUL L07 C13 H13 N3 S1 RESIDUE L08 60 CONECT O4 1 N3 CONECT N3 3 O4 C11 O3 CONECT C11 3 N3 C10 C12 CONECT C10 3 C11 C15 S1 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C13 C8 C17 CONECT C8 3 C16 C35 H8 CONECT C35 3 C8 N20 H35 CONECT N20 2 C35 C18 CONECT C18 3 N20 N1 C17 CONECT N1 3 C18 C19 C22 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 N2 H201 H202 CONECT N2 3 C20 C21 C23 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 N1 C21 H221 H222 CONECT C23 3 N2 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 H241 H242 H243 CONECT C17 3 C16 C18 H17 CONECT S1 2 C10 C1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C2 C9 CONECT C9 4 O7 C33 H91 H92 CONECT C33 4 C9 H331 H332 H333 CONECT O3 1 N3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H35 1 C35 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H17 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET L08 60 HETNAM L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}P HETNAM 2 L08 YRIDIN-2-YL)PIPERAZINE FORMUL L08 C25 H26 N4 O4 S1 RESIDUE L09 50 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C5 3 C2 C6 N28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N27 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 3 N11 C13 C26 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 C15 C18 C26 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 3 C12 C17 H26 CONECT N27 3 C7 N28 H27 CONECT N28 2 C5 N27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 N27 END HET L09 50 HETNAM L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRID HETNAM 2 L09 IN-3-YLOXY)METHYL]PHENYL}UREA FORMUL L09 C20 H22 Cl1 N5 O2 RESIDUE L0B 52 CONECT O1 1 C3 CONECT C3 3 O1 C8 C1 CONECT C21 3 C10 C20 H21 CONECT C10 3 C21 C19 H10 CONECT C19 3 C10 C17 H19 CONECT C17 3 C19 C18 C16 CONECT C18 3 C17 C20 H18 CONECT C20 3 C21 C18 H20 CONECT C14 4 C11 C16 H141 H142 CONECT C11 4 C14 C13 N1 H11 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 C13 C12 H151 H152 CONECT C12 4 C15 C9 H121 H122 CONECT C9 4 C12 N1 C8 H9 CONECT N1 3 C11 C9 C22 CONECT C22 4 N1 H221 H222 H223 CONECT C8 4 C3 C9 H81C H82C CONECT C16 4 C17 C14 O2 H16 CONECT O2 2 C16 HA CONECT C4 3 C1 C7 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 C5 H2 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 H7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H16 1 C16 CONECT HA 1 O2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 END HET L0B 52 HETNAM L0B Alpha-Lobeline FORMUL L0B C22 H27 N1 O2 RESIDUE L0C 53 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H35 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H37 CONECT C7 3 C2 C6 H38 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H39 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 N13 H40 CONECT N13 3 C12 N15 H14 CONECT N15 2 N13 C16 CONECT C16 3 C11 N15 C17 CONECT C17 3 C16 N18 N33 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C32 CONECT C20 3 C19 C21 H41 CONECT C21 3 C20 C22 H42 CONECT C22 3 C21 C23 C31 CONECT C23 4 C22 N24 H43 H44 CONECT N24 4 C23 C26 C30 H25 CONECT C26 4 N24 C27 H45 H46 CONECT C27 4 C26 O28 H47 H48 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H49 H50 CONECT C30 4 N24 C29 H51 H52 CONECT C31 3 C22 C32 H53 CONECT C32 3 C19 C31 N33 CONECT N33 3 C17 C32 H34 CONECT H14 1 N13 CONECT H25 1 N24 CONECT H34 1 N33 CONECT H35 1 C3 CONECT H36 1 C4 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 N10 CONECT H40 1 C12 CONECT H41 1 C20 CONECT H42 1 C21 CONECT H43 1 C23 CONECT H44 1 C23 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C30 CONECT H52 1 C30 CONECT H53 1 C31 END HET L0C 53 HETNAM L0C 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3 HETNAM 2 L0C -YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM FORMUL L0C C22 H22 F1 N6 O2 1+ RESIDUE L0D 22 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C7 CONECT N4 2 C3 N5 CONECT N5 3 C1 N4 HN5 CONECT C7 3 C3 N8 N15 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 N15 CONECT N15 3 C7 C14 HN15 CONECT HN5 1 N5 CONECT HN15 1 N15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET L0D 22 HETNAM L0D 2-(1H-pyrazol-3-yl)-1H-benzimidazole FORMUL L0D C10 H8 N4 RESIDUE L0E 55 CONECT O1 1 C2 CONECT C2 3 O1 N3 N28 CONECT N3 3 C2 C4 H35 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H36 CONECT N6 3 C5 N8 H7 CONECT N8 2 N6 C9 CONECT C9 3 C4 N8 C10 CONECT C10 3 C9 N11 N26 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C25 CONECT C13 3 C12 C14 H37 CONECT C14 3 C13 C15 C23 CONECT C15 4 C14 N16 H38 H39 CONECT N16 4 C15 C18 C22 H17 CONECT C18 4 N16 C19 H40 H41 CONECT C19 4 C18 O20 H42 H43 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H44 H45 CONECT C22 4 N16 C21 H46 H47 CONECT C23 3 C14 C24 H48 CONECT C24 3 C23 C25 H49 CONECT C25 3 C12 C24 N26 CONECT N26 3 C10 C25 H27 CONECT N28 3 C2 C29 H50 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H51 CONECT C31 3 C30 C32 H52 CONECT C32 3 C31 C33 H53 CONECT C33 3 C32 C34 H54 CONECT C34 3 C29 C33 H55 CONECT H7 1 N6 CONECT H17 1 N16 CONECT H27 1 N26 CONECT H35 1 N3 CONECT H36 1 C5 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H42 1 C19 CONECT H43 1 C19 CONECT H44 1 C21 CONECT H45 1 C21 CONECT H46 1 C22 CONECT H47 1 C22 CONECT H48 1 C23 CONECT H49 1 C24 CONECT H50 1 N28 CONECT H51 1 C30 CONECT H52 1 C31 CONECT H53 1 C32 CONECT H54 1 C33 CONECT H55 1 C34 END HET L0E 55 HETNAM L0E 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-B HETNAM 2 L0E ENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM FORMUL L0E C22 H24 N7 O2 1+ RESIDUE L0F 36 CONECT O1 1 C2 CONECT C2 3 O1 N3 C20 CONECT N3 3 C2 C4 H26 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H27 CONECT N6 3 C5 N8 H7 CONECT N8 2 N6 C9 CONECT C9 3 C4 N8 C10 CONECT C10 3 C9 N11 N18 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H28 CONECT C14 3 C13 C15 H29 CONECT C15 3 C14 C16 H30 CONECT C16 3 C15 C17 H31 CONECT C17 3 C12 C16 N18 CONECT N18 3 C10 C17 H19 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H32 CONECT C22 3 C21 C23 H33 CONECT C23 3 C22 C24 H34 CONECT C24 3 C23 C25 H35 CONECT C25 3 C20 C24 H36 CONECT H7 1 N6 CONECT H19 1 N18 CONECT H26 1 N3 CONECT H27 1 C5 CONECT H28 1 C13 CONECT H29 1 C14 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 C25 END HET L0F 36 HETNAM L0F N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE FORMUL L0F C17 H13 N5 O1 RESIDUE L0G 53 CONECT O1 1 C2 CONECT C2 3 O1 N3 N7 CONECT N3 3 C2 C4 H33 CONECT C4 4 N3 C5 C6 H34 CONECT C5 4 C4 C6 H35 H36 CONECT C6 4 C4 C5 H37 H38 CONECT N7 3 C2 C8 H39 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 N10 H40 CONECT N10 3 C9 N12 H11 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 N15 N31 CONECT N15 3 C14 C17 H16 CONECT C17 3 N15 C18 C30 CONECT C18 3 C17 C19 H41 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N21 H42 H43 CONECT N21 4 C20 C23 C27 H22 CONECT C23 4 N21 C24 H44 H45 CONECT C24 4 C23 O25 H46 H47 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H48 H49 CONECT C27 4 N21 C26 H50 H51 CONECT C28 3 C19 C29 H52 CONECT C29 3 C28 C30 H53 CONECT C30 3 C17 C29 N31 CONECT N31 3 C14 C30 H32 CONECT H11 1 N10 CONECT H16 1 N15 CONECT H22 1 N21 CONECT H32 1 N31 CONECT H33 1 N3 CONECT H34 1 C4 CONECT H35 1 C5 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C6 CONECT H39 1 N7 CONECT H40 1 C9 CONECT H41 1 C18 CONECT H42 1 C20 CONECT H43 1 C20 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C29 END HET L0G 53 HETNAM L0G 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-( HETNAM 2 L0G MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM FORMUL L0G C19 H25 N7 O2 2+ RESIDUE L0H 36 CONECT O1 1 C2 CONECT C2 3 O1 N3 C20 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H5 CONECT N6 3 C5 N8 H6 CONECT N8 2 N6 C9 CONECT C9 3 C4 N8 C10 CONECT C10 3 C9 N11 N18 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N18 CONECT N18 3 C10 C17 H18 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H18 1 N18 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET L0H 36 HETNAM L0H N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE FORMUL L0H C17 H13 N5 O1 RESIDUE L0I 52 CONECT O1 1 C2 CONECT C2 3 O1 N3 N7 CONECT N3 3 C2 C4 H32 CONECT C4 4 N3 C5 C6 H33 CONECT C5 4 C4 C6 H34 H35 CONECT C6 4 C4 C5 H36 H37 CONECT N7 3 C2 C8 H38 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 N10 H39 CONECT N10 3 C9 N12 H11 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 N15 N30 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C29 CONECT C17 3 C16 C18 H40 CONECT C18 3 C17 C19 H41 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N21 H42 H43 CONECT N21 4 C20 C23 C27 H22 CONECT C23 4 N21 C24 H44 H45 CONECT C24 4 C23 O25 H46 H47 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H48 H49 CONECT C27 4 N21 C26 H50 H51 CONECT C28 3 C19 C29 H52 CONECT C29 3 C16 C28 N30 CONECT N30 3 C14 C29 H31 CONECT H11 1 N10 CONECT H22 1 N21 CONECT H31 1 N30 CONECT H32 1 N3 CONECT H33 1 C4 CONECT H34 1 C5 CONECT H35 1 C5 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 N7 CONECT H39 1 C9 CONECT H40 1 C17 CONECT H41 1 C18 CONECT H42 1 C20 CONECT H43 1 C20 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 END HET L0I 52 HETNAM L0I 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL} HETNAM 2 L0I -1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM FORMUL L0I C19 H24 N7 O2 1+ RESIDUE L0R 54 CONECT C01 4 C02 C06 H1 H2 CONECT C02 4 C01 N03 H3 H4 CONECT N03 3 C02 C04 C11 CONECT C04 4 N03 C05 C07 H5 CONECT C05 4 C04 C06 H6 H7 CONECT C06 4 C01 C05 H8 H9 CONECT C07 3 C04 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C26 C27 CONECT C10 3 C21 C23 H10 CONECT C11 3 N03 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 O14 H11 H12 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C19 H13 CONECT C17 3 C18 C19 H14 CONECT C18 3 C17 C20 H15 CONECT C19 3 C16 C17 H16 CONECT C20 3 C15 C18 H17 CONECT C21 3 C10 C25 H18 CONECT C22 3 C23 C24 H19 CONECT C23 3 C10 C22 H20 CONECT C24 3 C22 C25 C28 CONECT C25 3 C21 C24 C26 CONECT C26 4 N09 C25 H21 H22 CONECT C27 4 N09 C28 H23 H24 CONECT C28 4 C24 C27 H25 H26 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 END HET L0R 54 HETNAM L0R 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pipe HETNAM 2 L0R ridin-1-yl]-2-phenoxyethanone FORMUL L0R C23 H26 N2 O3 RESIDUE L10 47 CONECT CL16 1 C15 CONECT C15 3CL16 C14 C17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C13 C18 N11 CONECT N11 3 C12 C9 H11 CONECT C9 3 N11 O10 N8 CONECT O10 1 C9 CONECT N8 2 C9 C7 CONECT C7 3 N8 C6 N19 CONECT C6 3 C7 C5 H6 CONECT N19 3 C7 N20 C21 CONECT N20 3 N19 C5 H20 CONECT C5 3 C6 N20 C2 CONECT C2 4 C5 C4 C3 C1 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C21 3 N19 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H20 1 N20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET L10 47 HETNAM L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3- HETNAM 2 L10 YLIDENE]-N'-(4-CHLOROPHENYL)UREA FORMUL L10 C20 H21 Cl1 N4 O1 RESIDUE L11 56 CONECT CL15 1 C14 CONECT C14 3CL15 C13 C16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C16 3 C14 C17 C25 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 O18 C24 C20 CONECT C24 3 C19 N23 H24 CONECT N23 2 C24 C22 CONECT C22 3 N23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C25 3 C16 C11 H25 CONECT C11 3 C12 C25 N10 CONECT N10 3 C11 C8 H10 CONECT C8 3 N10 O9 C6 CONECT O9 1 C8 CONECT C6 3 C8 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C2 4 C7 F1 C3 H2 CONECT F1 1 C2 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 N26 H41 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT N26 3 C4 C31 C27 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 O29 H301 H302 CONECT O29 2 C30 C28 CONECT C28 4 O29 C27 H281 H282 CONECT C27 4 N26 C28 H271 H272 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H10 1 N10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 END HET L11 56 HETNAM L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- FORMUL L11 C23 H25 Cl1 F1 N3 O3 RESIDUE L12 31 CONECT C4 3 C5 C11 C21 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 N12 H10 CONECT N12 2 C10 C13 CONECT C13 3 N12 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C11 3 C4 N11 H11 CONECT C20 3 C21 C28 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 N11 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT N11 3 C11 C22 HA CONECT C28 3 C20 C26 H28 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HA 1 N11 CONECT H28 1 C28 END HET L12 31 HETSYN L12 INHIBITOR OF P38 KINASE HETNAM L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE FORMUL L12 C15 H14 N2 RESIDUE L13 24 CONECT N14 3 N5 H141 H142 CONECT N5 3 N14 C1 C4 CONECT C1 3 N5 S6 N2 CONECT S6 1 C1 CONECT N2 3 C1 N3 HN2 CONECT N3 2 N2 C4 CONECT C4 3 N5 N3 C7 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C13 CONECT C13 4 C8 H131 H132 H133 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET L13 24 HETNAM L13 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL HETNAM 2 L13 E-3-THIONE FORMUL L13 C9 H10 N4 S1 RESIDUE L14 24 CONECT OAA 2 CAI HOAA CONECT OAB 2 CAJ HOAB CONECT OAC 1 CAI CONECT OAD 1 CAJ CONECT CAE 4 CAF CAK HAE HAEA CONECT CAF 4 CAE CAL HAF HAFA CONECT CAG 4 CAH CAK HAG HAGA CONECT CAH 4 CAG CAL HAH HAHA CONECT CAI 3 OAA OAC CAK CONECT CAJ 3 OAB OAD CAL CONECT CAK 4 CAE CAG CAI HAK CONECT CAL 4 CAF CAH CAJ HAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL END HET L14 24 HETNAM L14 trans-cyclohexane-1,4-dicarboxylic acid FORMUL L14 C8 H12 O4 RESIDUE L15 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 H4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT C14 3 C10 C15 H14 CONECT C15 3 C7 C14 H15 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET L15 30 HETNAM L15 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE FORMUL L15 C12 H15 N3 RESIDUE L17 53 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 N2 C3 CONECT N2 3 C21 C10 O28 CONECT C10 3 N2 C24 C33 CONECT C24 3 C10 C25 CL2 CONECT C25 3 C24 C3 H25 CONECT C3 3 C21 C25 H3 CONECT O28 1 N2 CONECT CL2 1 C24 CONECT C33 4 C10 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 C7 H39 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C9 H45 CONECT C50 3 C40 C9 H50 CONECT C9 3 C45 C50 H9 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT C7 4 C39 H71 H72 H73 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H39 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H9 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET L17 53 HETSYN L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETH HETSYN 2 L17 YL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETH HETSYN 3 L17 YL]ACETAMIDE HETNAM L17 L17 FORMUL L17 C22 H20 Cl2 F2 N4 O3 RESIDUE L18 48 CONECT C8 4 C9 C10 C7 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C15 3 C16 C13 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C13 H19 CONECT C13 3 C11 C15 C19 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C5 H3C1 H3C2 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 N1 H6 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C14 4 N1 H141 H142 H143 CONECT N1 3 C1 C6 C14 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET L18 48 HETNAM L18 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperi HETNAM 2 L18 dine FORMUL L18 C18 H29 N1 RESIDUE L1A 98 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C7 C14 HN1 CONECT C7 3 N1 C8 O1 CONECT C8 4 C7 C9 N2 H8 CONECT C9 4 C4 C8 H91 H92 CONECT O1 1 C7 CONECT N2 3 C8 S2 HN2 CONECT C10 3 N3 C14 O2 CONECT N3 3 C10 C16 HN3 CONECT C11 3 C12 S1 H11 CONECT C12 3 C11 C13 N5 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N1 C10 C13 H14 CONECT S1 2 C11 C15 CONECT N4 3 C15 HN41 HN42 CONECT C15 3 S1 N4 N5 CONECT N5 2 C12 C15 CONECT O2 1 C10 CONECT C16 4 N3 C17 C18 H16 CONECT C17 4 C16 C29 H171 H172 CONECT C18 4 C16 C19 O3 H18 CONECT C19 4 C18 C20 O4 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT O3 2 C18 HO3 CONECT O4 2 C19 HO4 CONECT O5 2 C24 C27 CONECT C24 4 O5 C25 H241 H242 CONECT C25 4 C24 N6 H251 H252 CONECT S2 4 N2 N6 O6 O7 CONECT N6 3 C25 S2 C26 CONECT C26 4 N6 C27 H261 H262 CONECT C27 4 O5 C26 H271 H272 CONECT O6 1 S2 CONECT O7 1 S2 CONECT C28 4 C29 C33 H281 H282 CONECT C29 4 C17 C28 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C28 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET L1A 98 HETNAM L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1, HETNAM 2 L1A 3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-Y HETNAM 3 L1A LMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE FORMUL L1A C33 H50 N6 O7 S2 RESIDUE L1B 49 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N5 H15 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET L1B 49 HETNAM L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPY HETNAM 2 L1B L)QUINOLINIUM FORMUL L1B C19 H24 N5 O1 1+ RESIDUE L1C 62 CONECT F2 1 C14 CONECT C14 3 F2 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F1 C17 CONECT F1 1 C16 CONECT C17 3 C16 C18 C8 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 H13 CONECT C8 4 C17 O3 C11 C9 CONECT O3 2 C8 H3 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C10 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C2 HA CONECT C2 3 N3 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 CL1 C4 CONECT CL1 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 HB CONECT C10 4 N2 C9 C1 H10 CONECT C9 4 C8 C10 H91C H92C CONECT C1 3 C10 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C26 H1 CONECT C26 3 N1 C27 N6 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N4 CONECT C30 3 C29 N6 H30 CONECT N6 2 C26 C30 CONECT N4 3 C29 C24 C20 CONECT C24 3 N4 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C23 C21 H19 CONECT C21 3 C19 C20 H21 CONECT C20 3 N4 C21 O4 CONECT O4 1 C20 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT HA 1 N3 CONECT H7 1 C7 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 END HET L1C 62 HETNAM L1C (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4- HETNAM 2 L1C hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine HETNAM 3 L1C -1,2-dicarboxamide FORMUL L1C C28 H22 Cl1 F2 N5 O4 RESIDUE L1D 63 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C8 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 H13 CONECT C8 4 C17 O3 C11 C9 CONECT O3 2 C8 H3 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C10 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C2 HA CONECT C2 3 N3 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 CL1 C4 CONECT CL1 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 HB CONECT C10 4 N2 C9 C1 H10 CONECT C9 4 C8 C10 H91C H92C CONECT C1 3 C10 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C26 H1 CONECT C26 3 N1 C27 C31 CONECT C27 3 C26 C28 F1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N4 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N4 3 C29 C24 C20 CONECT C24 3 N4 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C23 C21 H19 CONECT C21 3 C19 C20 H21 CONECT C20 3 N4 C21 O4 CONECT O4 1 C20 CONECT F1 1 C27 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT HA 1 N3 CONECT H7 1 C7 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 END HET L1D 63 HETNAM L1D (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopy HETNAM 2 L1D ridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1, HETNAM 3 L1D 2-dicarboxamide FORMUL L1D C29 H24 Cl1 F1 N4 O4 RESIDUE L1E 54 CONECT C5 3 N4 N6 H5 CONECT C7 3 C8 C12 C3 CONECT C8 3 C7 C9 H8 CONECT C10 3 N11 C9 H10 CONECT C15 3 C21 C16 C14 CONECT C17 3 C16 C18 H17 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C15 C22 H21 CONECT C22 3 C21 N23 H22 CONECT C24 3 N25 N23 C16 CONECT C26 3 C27 C31 N25 CONECT C28 3 C27 C29 H28 CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 CL32 C30 CONECT CL32 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N25 3 C24 C26 HN25 CONECT N23 2 C22 C24 CONECT C16 3 C15 C17 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 C14 CONECT C14 3 C15 C19 N13 CONECT N13 3 C14 C12 HN13 CONECT C12 3 C7 N13 N11 CONECT N11 2 C10 C12 CONECT C9 3 C8 C10 H9 CONECT C3 3 C7 N4 C2 CONECT N4 2 C5 C3 CONECT N6 2 C5 C1 CONECT C1 3 N6 C2 N33 CONECT C2 3 C3 C1 N35 CONECT N35 3 C2 C34 HN35 CONECT C34 3 N35 N33 H34 CONECT N33 2 C1 C34 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN25 1 N25 CONECT H18 1 C18 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H34 1 C34 CONECT HN35 1 N35 END HET L1E 54 HETSYN L1E N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)- HETSYN 2 L1E 6-methylisoquinoline-1,5-diamine HETNAM L1E N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)p HETNAM 2 L1E yridin-2-yl]isoquinoline-1,5-diamine FORMUL L1E C26 H19 Cl1 N8 RESIDUE L1G 83 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C10 4 N2 C13 C14 H10 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C10 C16 H131 H132 CONECT C14 4 C10 C17 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 H271 H272 CONECT C28 4 C23 N9 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT N9 3 C27 C28 C33 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT C33 4 N9 H331 H332 H333 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET L1G 83 HETNAM L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLO HETNAM 2 L1G HEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY HETNAM 3 L1G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L1G C33 H39 N9 O2 RESIDUE L1O 24 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 C11 CONECT C6 3 C5 CL7 C8 CONECT CL7 1 C6 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 CL12 CONECT CL12 1 C11 CONECT C13 3 C9 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 O15 END HET L1O 24 HETNAM L1O 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid FORMUL L1O C9 H9 Cl2 N1 O3 RESIDUE L1P 139 CONECT C1 4 O1 C2 H12 H11 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 H32 H31 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L1P 139 HETSYN L1P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCERO- HETSYN 2 L1P 3-PHOSPHATE HETNAM L1P 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL FORMUL L1P C43 H89 O6 P1 RESIDUE L1R 45 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT O4 2 C2 C5 CONECT C5 3 O4 C6 C25 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C25 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL1 C17 CONECT CL1 1 C15 CONECT C17 3 C15 O18 C22 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C17 CL2 C24 CONECT CL2 1 C22 CONECT C24 3 C13 C22 H24 CONECT C25 3 C5 C9 H25 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET L1R 45 HETNAM L1R 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHE HETNAM 2 L1R NYL]BENZAMIDE FORMUL L1R C18 H20 Cl2 N2 O3 RESIDUE L1X 63 CONECT C1 3 C5 C17 H1 CONECT C2 3 C6 C17 H2 CONECT C3 3 C4 C18 H3 CONECT C4 3 C3 C19 H4 CONECT C5 3 C1 C21 H5 CONECT C6 3 C2 C21 H6 CONECT C7 3 C13 C20 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C18 C22 H9 CONECT C10 3 C13 N31 H10 CONECT C11 3 C15 N32 H11 CONECT C12 3 C15 N33 H12 CONECT C13 3 C7 C10 C16 CONECT C14 3 C8 C15 C20 CONECT C15 3 C11 C12 C14 CONECT C16 3 C8 C13 N34 CONECT C17 3 C1 C2 N35 CONECT C18 3 C3 C9 N36 CONECT C19 3 C4 C22 O39 CONECT C20 3 C7 C14 O39 CONECT C21 3 C5 C6 F40 CONECT C22 3 C9 C19 F41 CONECT C23 3 C24 C25 H13 CONECT C24 3 C23 C26 H14 CONECT C25 3 C23 C27 C28 CONECT C26 3 C24 C29 N35 CONECT C27 3 C25 N35 O37 CONECT C28 3 C25 N36 O38 CONECT C29 4 C26 H15 H16 H17 CONECT C30 4 N34 H18 H19 H20 CONECT N31 2 C10 N34 CONECT N32 3 C11 N33 H21 CONECT N33 2 C12 N32 CONECT N34 3 C16 C30 N31 CONECT N35 3 C17 C26 C27 CONECT N36 3 C18 C28 H22 CONECT O37 1 C27 CONECT O38 1 C28 CONECT O39 2 C19 C20 CONECT F40 1 C21 CONECT F41 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 N32 CONECT H22 1 N36 END HET L1X 63 HETNAM L1X N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol HETNAM 2 L1X -5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2 HETNAM 3 L1X -dihydropyridine-3-carboxamide FORMUL L1X C30 H22 F2 N6 O3 RESIDUE L20 53 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 N3 C11 CONECT N3 2 C2 N4 CONECT N4 3 N3 C6 H4 CONECT C6 3 N4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT C12 3 C9 C13 C36 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 O17 C36 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 N21 C25 H19 CONECT N21 3 C19 H211 H212 CONECT C25 4 C19 C26 H251 H252 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 N28 H27 CONECT N28 3 C27 C30 H28 CONECT C30 3 N28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C26 C30 C34 CONECT C36 3 C12 C16 H36 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H36 1 C36 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET L20 53 HETNAM L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL) HETNAM 2 L20 PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL L20 C24 H23 N5 O1 RESIDUE L21 28 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 3 C13 C80 H15 CONECT C12 4 C13 H121 H122 H123 CONECT N10 3 C6 H101 H102 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT C80 4 C15 N3 H801 H802 CONECT N3 3 C4 C80 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H8 1 C8 CONECT H2 1 C2 END HET L21 28 HETNAM L21 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine FORMUL L21 C10 H13 N5 RESIDUE L22 20 CONECT N13 3 C10 H131 H132 CONECT C10 3 N13 S9 N6 CONECT S9 2 C10 C5 CONECT C5 3 S9 C2 H5 CONECT N6 2 C10 C2 CONECT C2 3 C5 N6 C1 CONECT C1 3 C2 C4 N3 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 N11 H8 CONECT N11 2 C8 C7 CONECT C7 3 N11 N3 N12 CONECT N3 2 C1 C7 CONECT N12 3 C7 H121 H122 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 N12 CONECT H122 1 N12 END HET L22 20 HETNAM L22 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine FORMUL L22 C7 H7 N5 S1 RESIDUE L23 35 CONECT CL21 1 C17 CONECT C17 3CL21 C20 C15 CONECT C20 3 C17 C22 H20 CONECT C22 3 C20 C18 H22 CONECT C18 3 C22 C16 H18 CONECT C16 3 C18 CL19 C15 CONECT CL19 1 C16 CONECT C15 3 C17 C16 C11 CONECT C11 4 C15 N7 H111 H112 CONECT N7 3 C11 C3 C8 CONECT C3 3 N7 C1 H3 CONECT C8 3 N7 C12 N4 CONECT C12 4 C8 H121 H122 H123 CONECT N4 2 C8 C1 CONECT C1 3 C3 N4 C2 CONECT C2 3 C1 C6 N5 CONECT C6 3 C2 C10 H6 CONECT C10 3 C6 N13 H10 CONECT N13 2 C10 C9 CONECT C9 3 N13 N5 N14 CONECT N5 2 C2 C9 CONECT N14 3 C9 H141 H142 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 END HET L23 35 HETNAM L23 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyr HETNAM 2 L23 imidin-2-amine FORMUL L23 C15 H13 Cl2 N5 RESIDUE L24 57 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C5 CONECT O4A 2 C4 HO4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C1B H121 H122 CONECT C1B 3 C12 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L24 57 HETSYN L24 LY249543 HETNAM L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PY HETNAM 2 L24 RIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID FORMUL L24 C21 H25 N5 O6 RESIDUE L27 81 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 H1 CONECT C05 4 NP4 C06 C36 H2 CONECT C06 4 C05 O07 C08 H3 CONECT O07 2 C06 H4 CONECT C08 4 C06 C09 H5 H6 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H7 H8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 H13 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT N29 3 C09 C30 H14 CONECT C30 3 N29 C35 H15 CONECT C35 3 C17 C30 C50 CONECT C36 4 C05 C37 H16 H17 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H18 CONECT C39 3 C38 C40 H19 CONECT C40 3 C39 C41 H20 CONECT C41 3 C40 C42 H21 CONECT C42 3 C37 C41 H22 CONECT C44 4 O01 C45 C48 H23 CONECT C45 4 C44 O46 H24 H25 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H26 H27 CONECT C48 4 C44 C47 H28 H29 CONECT C49 4 C50 N54 H30 H31 CONECT C50 4 C35 C49 C51 H32 CONECT C51 3 C50 C52 C55 CONECT C52 3 C51 C53 C58 CONECT C53 3 C52 N54 O59 CONECT N54 3 C49 C53 H33 CONECT C55 3 C51 C56 H34 CONECT C56 3 C55 C57 H35 CONECT C57 3 C56 C58 H36 CONECT C58 3 C52 C57 H37 CONECT O59 1 C53 CONECT H1 1 NP4 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 O07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 N29 CONECT H15 1 C30 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C38 CONECT H19 1 C39 CONECT H20 1 C40 CONECT H21 1 C41 CONECT H22 1 C42 CONECT H23 1 C44 CONECT H24 1 C45 CONECT H25 1 C45 CONECT H26 1 C47 CONECT H27 1 C47 CONECT H28 1 C48 CONECT H29 1 C48 CONECT H30 1 C49 CONECT H31 1 C49 CONECT H32 1 C50 CONECT H33 1 N54 CONECT H34 1 C55 CONECT H35 1 C56 CONECT H36 1 C57 CONECT H37 1 C58 END HET L27 81 HETSYN L27 LDC271 INHIBITOR HETNAM L27 {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO HETNAM 2 L27 - ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDR HETNAM 3 L27 OXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER FORMUL L27 C35 H37 N3 O6 RESIDUE L29 116 CONECT O15 1 S13 CONECT S13 4 O15 O14 C10 N16 CONECT O14 1 S13 CONECT C10 3 S13 C11 C9 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C7 H2 CONECT C7 3 C12 C1 C8 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT N16 3 S13 C17 C24 CONECT C17 4 N16 C18 C21 H10 CONECT C18 4 C17 C19 C20 H11 CONECT C19 4 C18 H12 H13 H14 CONECT C20 4 C18 H15 H16 H17 CONECT C21 3 C17 N22 O23 CONECT N22 3 C21 O22 H18 CONECT O22 2 N22 H19 CONECT O23 1 C21 CONECT C24 4 N16 C25 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 C27 H24 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 3 C27 C30 C34 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C31 C33 H27 CONECT C34 3 C29 C33 H28 CONECT C33 3 C32 C34 C35 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H29 CONECT C38 4 N37 C39 H30 H31 CONECT C39 4 C38 N40 H32 H33 CONECT N40 3 C39 C56 S41 CONECT C56 4 N40 C57 C60 H34 CONECT C57 4 C56 C58 C59 H35 CONECT C58 4 C57 H36 H37 H38 CONECT C59 4 C57 H39 H40 H41 CONECT C60 3 C56 N61 O62 CONECT N61 3 C60 O61 H42 CONECT O61 2 N61 H43 CONECT O62 1 C60 CONECT S41 4 N40 O43 O42 C45 CONECT O43 1 S41 CONECT O42 1 S41 CONECT C45 3 S41 C46 C5A CONECT C46 3 C45 C47 H44 CONECT C47 3 C46 C48 H45 CONECT C48 3 C47 C49 C50 CONECT C49 3 C48 C5A H46 CONECT C5A 3 C45 C49 H47 CONECT C50 3 C48 C51 C55 CONECT C51 3 C50 C52 H48 CONECT C52 3 C51 C53 H49 CONECT C53 3 C52 C54 H50 CONECT C54 3 C53 C55 H51 CONECT C55 3 C50 C54 H52 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C34 CONECT H29 1 N37 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H34 1 C56 CONECT H35 1 C57 CONECT H36 1 C58 CONECT H37 1 C58 CONECT H38 1 C58 CONECT H39 1 C59 CONECT H40 1 C59 CONECT H41 1 C59 CONECT H42 1 N61 CONECT H43 1 O61 CONECT H44 1 C46 CONECT H45 1 C47 CONECT H46 1 C49 CONECT H47 1 C5A CONECT H48 1 C51 CONECT H49 1 C52 CONECT H50 1 C53 CONECT H51 1 C54 CONECT H52 1 C55 END HET L29 116 HETNAM L29 N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamin HETNAM 2 L29 o)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dic HETNAM 3 L29 arboxamide (non-preferred name) FORMUL L29 C46 H52 N6 O10 S2 RESIDUE L2A 94 CONECT N1 3 C1 HN1 C CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H3 H3A CONECT C4 3 C3 O2 O3 CONECT O2 1 C4 CONECT O3 2 C4 HO3 CONECT N2 3 C2 C5 HN2 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT N3 3 C6 C11 HN3 CONECT C11 4 N3 C12 C13 H11 CONECT C12 3 C11 O5 N4 CONECT O5 1 C12 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT N 3 CA HN HNA CONECT CA 4 N CB2 CB1 C CONECT CB2 4 CA HB2 HB2A HB2B CONECT CB1 4 CA CG HB1 HB1A CONECT CG 4 CB1 CD HG HGA CONECT CD 4 CG CE HD HDA CONECT C 3 N1 CA O CONECT O 1 C CONECT CE 3 CD C23 HE CONECT N4 3 C12 C17 HN4 CONECT C17 4 N4 C18 C19 C22 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C23 H21 H21A CONECT C22 3 C17 O6 OXT CONECT O6 1 C22 CONECT C23 3 CE C21 H23 CONECT HN 1 N CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HN4 1 N4 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT HO3 1 O3 CONECT HNA 1 N CONECT OXT 2 C22 HXT CONECT HXT 1 OXT END HET L2A 94 HETNAM L2A (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20 HETNAM 2 L2A -dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4 HETNAM 3 L2A ,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid FORMUL L2A C30 H51 N5 O8 RESIDUE L2C 75 CONECT O11 1 C11 CONECT C11 3 O11 C12 O42 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O41 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C21 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C11 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET L2C 75 HETNAM L2C (2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE FORMUL L2C C24 H46 O5 RESIDUE L2D 57 CONECT CAK 3 CAG CAY H1 CONECT CAG 3 CAK CAE H2 CONECT CAE 3 CAG CAI H3 CONECT CAI 3 CAE NAU H4 CONECT NAU 3 CAI CAY FE CONECT CAY 3 CAK NAU CAS CONECT CAS 4 CAY N H5 H6 CONECT N 4 CAS CA CBA FE CONECT CA 4 N C H7 H8 CONECT C 3 CA OXT O CONECT OXT 2 C FE CONECT O 1 C CONECT CBA 4 N CAO CBB H9 CONECT CAO 4 CBA CAM H10 H11 CONECT CAM 4 CAO CAN H12 H13 CONECT CAN 4 CAM CAP H14 H15 CONECT CAP 4 CAN CBB H16 H17 CONECT CBB 4 CBA CAP NBD H18 CONECT NBD 4 CBB CAR CAT FE CONECT CAR 4 NBD CAX H19 H20 CONECT CAX 3 CAR OAD OAB CONECT OAD 2 CAX FE CONECT OAB 1 CAX CONECT CAT 4 NBD CAZ H21 H22 CONECT CAZ 3 CAT CAL NAV CONECT CAL 3 CAZ CAH H23 CONECT CAH 3 CAL CAF H24 CONECT CAF 3 CAH CAJ H25 CONECT CAJ 3 CAF NAV H26 CONECT NAV 3 CAZ CAJ FE CONECT H1 1 CAK CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CA CONECT H8 1 CA CONECT H9 1 CBA CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CBB CONECT H19 1 CAR CONECT H20 1 CAR CONECT H21 1 CAT CONECT H22 1 CAT CONECT H23 1 CAL CONECT H24 1 CAH CONECT H25 1 CAF CONECT H26 1 CAJ END HET L2D 57 HETSYN L2D Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethy HETSYN 2 L2D l-1,2-cyclohexanediamine HETNAM L2D {2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-k HETNAM 2 L2D appaN)methyl]imino-kappaN}]diacetato-kappaO(2-)}iron FORMUL L2D C22 H26 Fe1 N4 O4 RESIDUE L2G 85 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C10 4 N2 C13 C14 H10 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C10 C16 H131 H132 CONECT C14 4 C10 C17 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 H271 H272 CONECT C28 4 C23 N9 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT N9 3 C27 C28 C33 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT C33 3 N9 C34 O3 CONECT C34 4 C33 H341 H342 H343 CONECT O3 1 C33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET L2G 85 HETNAM L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4 HETNAM 2 L2G -AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY HETNAM 3 L2G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L2G C34 H39 N9 O3 RESIDUE L2H 84 CONECT C32 3 C5 N8 O8 CONECT C1 4 C2 N9 HB2 HB1 CONECT C29 3 C28 C30 N8 CONECT C28 3 C29 N7 O7 CONECT C2 4 C1 C3 HC2 HC1 CONECT C5 4 C32 C4 N1 HF CONECT C30 3 C29 C31 O8 CONECT C3 4 C2 C4 HD2 HD1 CONECT C25 3 C24 C26 N7 CONECT C24 3 C25 N6 O6 CONECT C20 4 C19 N10 HB2' HB1' CONECT C26 3 C25 C27 O7 CONECT C19 4 C20 C18 HC2' HC1' CONECT C22 3 C23 C21 N6 CONECT C18 4 C19 C17 HD1' HD2' CONECT C23 3 C22 O6 HL CONECT C21 3 C22 N5 O5 CONECT C4 4 C5 C3 HE1 HE2 CONECT C6 3 C7 N1 O1 CONECT C7 3 C6 C8 N2 CONECT C8 3 C7 O2 HH CONECT C17 4 C18 C16 HE1' HE2' CONECT C9 3 C10 N2 O2 CONECT C10 3 C9 C11 N3 CONECT C31 4 C30 HN3 HN2 HN1 CONECT C11 3 C10 O3 HI CONECT C27 4 C26 HM1 HM3 HM2 CONECT C12 3 C13 N3 O3 CONECT C13 3 C12 C14 N4 CONECT C16 4 C17 C15 N5 HF' CONECT C14 3 C13 O4 HJ CONECT C15 3 C16 N4 O4 CONECT N9 3 C1 HA1 HA2 CONECT N10 3 C20 HA3' HA2' CONECT N8 2 C32 C29 CONECT N5 3 C21 C16 HK CONECT N7 2 C28 C25 CONECT N3 2 C10 C12 CONECT N6 2 C24 C22 CONECT N2 2 C7 C9 CONECT N1 3 C5 C6 HG CONECT N4 2 C13 C15 CONECT O6 2 C24 C23 CONECT O2 2 C8 C9 CONECT O7 2 C28 C26 CONECT O8 2 C32 C30 CONECT O3 2 C11 C12 CONECT O4 2 C14 C15 CONECT O1 1 C6 CONECT O5 1 C21 CONECT HB2 1 C1 CONECT HB1 1 C1 CONECT HC2 1 C2 CONECT HC1 1 C2 CONECT HF 1 C5 CONECT HD2 1 C3 CONECT HD1 1 C3 CONECT HB2' 1 C20 CONECT HB1' 1 C20 CONECT HC2' 1 C19 CONECT HC1' 1 C19 CONECT HD1' 1 C18 CONECT HD2' 1 C18 CONECT HL 1 C23 CONECT HE1 1 C4 CONECT HE2 1 C4 CONECT HH 1 C8 CONECT HE1' 1 C17 CONECT HE2' 1 C17 CONECT HN3 1 C31 CONECT HN2 1 C31 CONECT HN1 1 C31 CONECT HI 1 C11 CONECT HM1 1 C27 CONECT HM3 1 C27 CONECT HM2 1 C27 CONECT HF' 1 C16 CONECT HJ 1 C14 CONECT HA1 1 N9 CONECT HA2 1 N9 CONECT HA3' 1 N10 CONECT HA2' 1 N10 CONECT HK 1 N5 CONECT HG 1 N1 END HET L2H 84 HETSYN L2H Telomestatin derivative HETNAM L2H (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14, HETNAM 2 L2H 18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacy HETNAM 3 L2H clo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hex HETNAM 4 L2H atriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21 HETNAM 5 L2H (32),23,28(31)-dodecaene-10,25-dione FORMUL L2H C32 H34 N10 O8 RESIDUE L2M 55 CONECT N1 4 FE1 C1 C15 C20 CONECT C1 4 N1 HA HAA HAB CONECT O1 1 C17 CONECT O2 2 FE1 C17 CONECT C2 3 C4 C6 HAE CONECT C3 3 C5 C7 HAF CONECT C4 3 C2 C8 HAG CONECT C5 3 C3 C9 HAH CONECT C6 3 C2 N2 HAI CONECT C7 3 C3 N3 HAJ CONECT C8 3 C4 C18 HAK CONECT C9 3 C5 C19 HAL CONECT C10 4 C11 C12 HAM HAMA CONECT C11 4 C10 C13 HAN HANA CONECT C12 4 C10 C20 HAO HAOA CONECT C13 4 C11 C21 HAP HAPA CONECT C14 4 C17 N4 HAR HARA CONECT C15 4 N1 C18 HAS HASA CONECT C16 4 C19 N4 HAT HATA CONECT N2 3 FE1 C6 C18 CONECT N3 3 FE1 C7 C19 CONECT C17 3 O1 O2 C14 CONECT C18 3 C8 C15 N2 CONECT C19 3 C9 C16 N3 CONECT C20 4 N1 C12 C21 HBA CONECT C21 4 C13 C20 N4 HBB CONECT N4 4 FE1 C14 C16 C21 CONECT HA 1 C1 CONECT HAA 1 C1 CONECT HAB 1 C1 CONECT HAE 1 C2 CONECT HAF 1 C3 CONECT HAG 1 C4 CONECT HAH 1 C5 CONECT HAI 1 C6 CONECT HAJ 1 C7 CONECT HAK 1 C8 CONECT HAL 1 C9 CONECT HAM 1 C10 CONECT HAMA 1 C10 CONECT HAN 1 C11 CONECT HANA 1 C11 CONECT HAO 1 C12 CONECT HAOA 1 C12 CONECT HAP 1 C13 CONECT HAPA 1 C13 CONECT HAR 1 C14 CONECT HARA 1 C14 CONECT HAS 1 C15 CONECT HASA 1 C15 CONECT HAT 1 C16 CONECT HATA 1 C16 CONECT HBA 1 C20 CONECT HBB 1 C21 END HET L2M 55 HETNAM L2M {(R)-N-[(1S,2S)-2-{methyl[(pyridin-2-yl-kappaN)methyl]a HETNAM 2 L2M mino-kappaN}cyclohexyl]-N-[(pyridin-2-yl-kappaN)methyl] HETNAM 3 L2M glycinato-kappa~2~N,O}iron(2+) FORMUL L2M C21 H27 Fe1 N4 O2 2+ RESIDUE L2O 26 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C6 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C5 H6 CONECT C4 4 C3 H7 H8 H9 CONECT C5 4 C3 H10 H11 H12 CONECT C6 4 C1 O1 C H15 CONECT O1 2 C6 H14 CONECT C 3 C6 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT HXT 1 OXT CONECT H14 1 O1 CONECT H15 1 C6 END HET L2O 26 HETNAM L2O (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid FORMUL L2O C7 H15 N1 O3 RESIDUE L2P 134 CONECT C1 4 O1 C2 H12 H11 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 H32 H31 CONECT O3 2 C3 H3O CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H3O 1 O3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L2P 134 HETSYN L2P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL HETNAM L2P 2,3-DI-PHYTANYL-GLYCEROL FORMUL L2P C43 H88 O3 RESIDUE L2S 36 CONECT C1 4 C2 C5 H11 H21 CONECT N1 3 C3 C4 C6 CONECT O1 1 C6 CONECT S1 2 C7 C8 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 N1 C2 H13 H23 CONECT C4 4 N1 C5 H14 H24 CONECT C5 4 C1 C4 H15 H25 CONECT C6 3 N1 O1 C7 CONECT C7 4 S1 C6 H17 H27 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H112 CONECT C13 3 C8 C12 H113 CONECT C14 4 C11 H114 H214 H314 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H113 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H314 1 C14 END HET L2S 36 HETNAM L2S 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine FORMUL L2S C14 H19 N1 O1 S1 RESIDUE L2T 83 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT C8 4 C1 N30 H8 H8A CONECT C9 3 C28 C31 C35 CONECT C10 3 O11 C12 N30 CONECT O11 1 C10 CONECT C12 4 C10 C13 N14 H12 CONECT C13 4 C12 C15 H13 H13A CONECT N14 3 C12 C16 HN14 CONECT C15 4 C13 C22 H15 H15A CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N19 C20 H18 CONECT N19 3 C18 C28 HN19 CONECT C20 4 C18 O21 C44 H20 CONECT O21 2 C20 HO21 CONECT C22 3 C15 C23 C24 CONECT C23 3 C22 C25 H23 CONECT C24 3 C22 C27 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT C28 3 C9 N19 O29 CONECT O29 1 C28 CONECT N30 3 C8 C10 HN30 CONECT C31 3 C9 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C9 C34 H35 CONECT O36 2 C33 C37 CONECT C37 4 O36 C38 H37 H37A CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT C44 4 C20 H44 H44A H44B CONECT CL7 4 C6 HL7 HL7A HL7B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT HL7 1 CL7 CONECT HL7A 1 CL7 CONECT HL7B 1 CL7 END HET L2T 83 HETNAM L2T 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methy HETNAM 2 L2T lbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benz HETNAM 3 L2T amide FORMUL L2T C36 H39 N3 O5 RESIDUE L31 44 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C1 H10 H10A H10B CONECT C14 3 C3 C15 C18 CONECT C15 3 C14 N16 C25 CONECT N16 3 C4 C15 HN16 CONECT C18 4 C14 C19 H18 H18A CONECT C19 4 C18 N22 H19 H19A CONECT N22 3 C19 C25 C39 CONECT C25 4 C15 N22 C26 H25 CONECT C26 3 C25 C28 C32 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 O37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 H32 CONECT O37 2 C29 HO37 CONECT C39 3 N22 O40 C41 CONECT O40 1 C39 CONECT C41 4 C39 H41 H41A H41B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO37 1 O37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HN16 1 N16 END HET L31 44 HETNAM L31 3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-ca HETNAM 2 L31 rbolin-1-yl]phenol FORMUL L31 C20 H20 N2 O2 RESIDUE L34 55 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C8A CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C4A CONECT O4A 2 C4 HO4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CX CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT CX 3 N5 OX N10 CONECT OX 1 CX CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 CX C9 C1B CONECT C1B 3 N10 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L34 55 HETSYN L34 LY345899 HETNAM L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8, HETNAM 2 L34 9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONY HETNAM 3 L34 L-GLUTAMIC ACID FORMUL L34 C20 H21 N7 O7 RESIDUE L35 41 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 O1 CONECT C8 3 C9 C13 O2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C15 C16 C17 O2 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C14 O3 O4 CONECT N1 3 C1 C7 HN1 CONECT N2 3 C7 C11 HN2 CONECT O1 1 C7 CONECT O2 2 C8 C14 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT CL1 1 C5 CONECT CL2 1 C3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO3 1 O3 END HET L35 41 HETNAM L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOX HETNAM 2 L35 Y]-2-METHYLPROPANOIC ACID FORMUL L35 C17 H16 Cl2 N2 O4 RESIDUE L37 50 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C5 CONECT O4A 2 C4 HO4 CONECT N5A 3 C5 HN51 HN52 CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8A N9 CONECT O8A 1 C8 CONECT N9 3 C8 C1B HN9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT HN51 1 N5A CONECT HN52 1 N5A CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L37 50 HETSYN L37 LY374571 HETNAM L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHE HETNAM 2 L37 N-4-YL]-CARBONYL-GLUTAMIC ACID FORMUL L37 C17 H19 N7 O7 RESIDUE L39 72 CONECT I1 1 C26 CONECT C18 4 C13 H1 H2 H3 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H4 H5 CONECT C11 4 C12 C9 H6 H7 CONECT C9 4 C11 C10 C8 H8 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H9 H10 H11 CONECT C1 4 C10 C2 H12 H13 CONECT C2 4 C1 C3 H14 H15 CONECT C3 4 C2 O1 C4 H16 CONECT O1 2 C3 H17 CONECT C4 4 C3 C5 H18 H19 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H20 CONECT C7 4 C6 C8 H21 H22 CONECT C8 4 C9 C7 C14 H23 CONECT C14 4 C13 C8 C15 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 3 C15 O16 C17 CONECT O16 1 C16 CONECT C17 4 C13 C16 C20 H27 CONECT C20 4 C17 C21 C22 H28 CONECT C21 4 C20 H29 H30 H31 CONECT C22 3 C20 O22 C23 CONECT O22 1 C22 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C27 C26 H38 CONECT C27 4 C25 H39 H40 H41 CONECT C26 4 I1 C25 H42 H43 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C3 CONECT H17 1 O1 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C8 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C17 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C27 CONECT H42 1 C26 CONECT H43 1 C26 END HET L39 72 HETNAM L39 (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22- HETNAM 2 L39 dione FORMUL L39 C27 H41 I1 O3 RESIDUE L3A 35 CONECT P 4 C2 C4 O31 O32 CONECT C1 4 C2 C8 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 P C1 N1 H2 CONECT C4 4 P C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H7 H7A H7B CONECT C8 4 C1 C81 C82 H8 CONECT O31 1 P CONECT O32 2 P H19 CONECT O61 2 C6 H20 CONECT O62 1 C6 CONECT C81 4 C8 H81 H81A H81B CONECT C82 4 C8 H82 H82A H82B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H82B 1 C82 xxCONECT H19 1 O32 CONECT H20 1 O61 END HET L3A 35 HETSYN L3A L-LEU-D-ALA PHOSPHINATE PSEUDODIPEPTIDE HETNAM L3A (2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosph HETNAM 2 L3A oryl]-2-methylpropanoic acid FORMUL L3A C9 H20 N1 O4 P1 RESIDUE L3G 79 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C16 O3 H131 H132 CONECT C14 4 C17 O3 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 C10 H271 H272 CONECT C28 4 C23 C10 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT C10 4 N2 C27 C28 H10 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT O3 2 C13 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H32 1 C32 END HET L3G 79 HETNAM L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN- HETNAM 2 L3G 4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL HETNAM 3 L3G )-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L3G C32 H36 N8 O3 RESIDUE L3L 36 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C5 C6 C7 CONECT C5 3 C2 C4 C8 CONECT C6 3 C3 C4 C9 CONECT C7 3 C4 N16 O18 CONECT C8 3 C5 N17 O19 CONECT C9 4 C6 N16 H9 H17 CONECT C10 4 C12 C14 H10 H10A CONECT C11 4 C13 C14 H11 H11A CONECT C12 4 C10 N15 H12 H12A CONECT C13 4 C11 N15 H13 H13A CONECT C14 4 C10 C11 N16 H14 CONECT N15 3 C12 C13 HN15 CONECT N16 3 C7 C9 C14 CONECT N17 3 C8 HN17 HN1A CONECT O18 1 C7 CONECT O19 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H9 1 C9 CONECT H17 1 C9 END HET L3L 36 HETNAM L3L 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carbo HETNAM 2 L3L xamide FORMUL L3L C14 H17 N3 O2 RESIDUE L3O 26 CONECT CZ 4 OZ CA C HZ CONECT OZ 2 CZ HA CONECT CA 4 CZ CB N HB CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA HN1 HN2 CONECT C 3 CZ O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HZ 1 CZ CONECT HA 1 OZ CONECT HB 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HN1 1 N CONECT HN2 1 N CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET L3O 26 HETNAM L3O (2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid FORMUL L3O C7 H15 N1 O3 RESIDUE L3P 153 CONECT C1 4 C2 O1 H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4 H42 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 2 C4 P1 CONECT O5 2 C5 H5O CONECT O6 2 C6 P2 CONECT O1P 1 P1 CONECT O2P 1 P1 CONECT O4P 1 P2 CONECT O5P 1 P2 CONECT O6P 2 P2 HOP6 CONECT P1 4 O3 O4 O1P O2P CONECT P2 4 O6 O4P O5P O6P CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5O 1 O5 xxCONECT HOP6 1 O6P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L3P 153 HETNAM L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE HETNAM 2 L3P ROL-1'-PHOSPHATE FORMUL L3P C46 H94 O11 P2 2- RESIDUE L3T 86 CONECT C1 3 N2 C5 C9 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 H9 CONECT C10 3 C4 C11 O12 CONECT C11 3 C10 O13 N24 CONECT O12 1 C10 CONECT O13 1 C11 CONECT N14 2 C32 C33 CONECT N15 3 C16 C25 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 CL23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT CL23 4 C18 HL23 HL2A HL2B CONECT N24 3 C11 C36 HN24 CONECT C25 3 N15 C26 O27 CONECT C26 4 C25 C28 N29 H26 CONECT O27 1 C25 CONECT C28 4 C26 C30 H28 H28A CONECT N29 3 C26 C35 HN29 CONECT C30 3 C28 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 N14 C31 H32 CONECT C33 3 N14 C34 H33 CONECT C34 3 C30 C33 H34 CONECT C35 3 N29 C36 O37 CONECT C36 4 N24 C35 C38 H36 CONECT O37 1 C35 CONECT C38 4 C36 C39 H38 H38A CONECT C39 3 C38 N40 O41 CONECT N40 3 C39 C42 HN40 CONECT O41 1 C39 CONECT C42 4 N40 C43 H42 H42A CONECT C43 4 C42 C44 C45 C46 CONECT C44 4 C43 H44 H44A H44B CONECT C45 4 C43 H45 H45A H45B CONECT C46 4 C43 H46 H46A H46B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HL23 1CL23 CONECT HL2A 1CL23 CONECT HL2B 1CL23 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN40 1 N40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT HN2 1 N2 END HET L3T 86 HETNAM L3T N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]- HETNAM 2 L3T L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alani HETNAM 3 L3T namide FORMUL L3T C35 H40 N6 O5 RESIDUE L41 55 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 O8 CONECT C4 4 C1 C9 H4 H4A CONECT C5 3 C2 C10 H5 CONECT O6 2 C2 C11 CONECT C7 3 C3 C10 C12 CONECT O8 2 C3 HO8 CONECT C9 4 C4 C13 H9 H9A CONECT C10 3 C5 C7 H10 CONECT C11 4 O6 C14 H11 H11A CONECT C12 3 C7 C15 O16 CONECT C13 4 C9 H13 H13A H13B CONECT C14 4 C11 C17 H14 H14A CONECT C15 4 C12 H15 H15A H15B CONECT O16 1 C12 CONECT C17 4 C14 O18 H17 H17A CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO28 1 O28 END HET L41 55 HETNAM L41 {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]pheno HETNAM 2 L41 xy}acetic acid FORMUL L41 C22 H26 O7 RESIDUE L42 51 CONECT OBM 2 CBE HBM CONECT CBE 4 OBM CBF OBQ HBE CONECT CBF 4 CBE NBN CBG HBF CONECT NBN 3 CBF CBK HBN CONECT CBK 3 NBN CBL OBS CONECT CBL 4 CBK HBL1 HBL2 HBL3 CONECT OBS 1 CBK CONECT OBQ 2 CBE CBI CONECT CBI 4 OBQ CBJ CBH HBI CONECT CBJ 4 CBI OBR HBJ1 HBJ2 CONECT OBR 2 CBJ HBR CONECT CBH 4 CBI OBP CBG HBH CONECT OBP 2 CBH SBW CONECT SBW 4 OBP OBV OBU OBT CONECT OBV 1 SBW CONECT OBU 2 SBW HBU CONECT OBT 1 SBW CONECT CBG 4 CBF CBH OBO HBG CONECT OBO 2 CBG CBX CONECT CBX 4 OBO OCH CBY HBX CONECT OCH 2 CBX CCD CONECT CCD 3 OCH CCE CCC CONECT CCE 3 CCD OCG OCF CONECT OCG 2 CCE HCG CONECT OCF 1 CCE CONECT CCC 3 CCD CCA HCC CONECT CCA 4 CCC OCB CBY HCA CONECT OCB 2 CCA HCB CONECT CBY 4 CBX CCA OBZ HBY CONECT OBZ 2 CBY HBZ CONECT HBM 1 OBM CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBN 1 NBN CONECT HBG 1 CBG CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBL3 1 CBL CONECT HBI 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBH 1 CBH CONECT HBR 1 OBR CONECT HBU 1 OBU CONECT HBX 1 CBX CONECT HBY 1 CBY CONECT HCC 1 CCC CONECT HCG 1 OCG CONECT HCA 1 CCA CONECT HCB 1 OCB CONECT HBZ 1 OBZ END HET L42 51 HETNAM L42 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex- HETNAM 2 L42 4-enopyranuronosyl)-4-O-sulfo-beta-D-galactopyranose FORMUL L42 C14 H21 N1 O14 S1 RESIDUE L44 120 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 O2 C3 H4 CONECT O2 2 C2 C18 CONECT C3 4 C2 O3 H5 H6 CONECT O3 2 C3 C4 CONECT C4 3 O3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 C7 H11 H12 CONECT C7 4 C6 C8 H13 H14 CONECT C8 4 C7 C9 H15 H16 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 H33 H34 H35 CONECT C18 3 O2 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C20 H36 H37 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 C29 H54 H55 CONECT C29 4 C28 C30 H56 H57 CONECT C30 4 C29 C31 H58 H59 CONECT C31 4 C30 C32 H60 H61 CONECT C32 4 C31 C33 H62 H63 CONECT C33 4 C32 C34 H64 H65 CONECT C34 4 C33 C35 H66 H67 CONECT C35 4 C34 C36 H68 H69 CONECT C36 4 C35 C37 H70 H71 CONECT C37 4 C36 C38 H72 H73 CONECT C38 4 C37 C39 H74 H75 CONECT C39 4 C38 H76 H77 H78 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C17 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C29 CONECT H58 1 C30 CONECT H59 1 C30 CONECT H60 1 C31 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C32 CONECT H64 1 C33 CONECT H65 1 C33 CONECT H66 1 C34 CONECT H67 1 C34 CONECT H68 1 C35 CONECT H69 1 C35 CONECT H70 1 C36 CONECT H71 1 C36 CONECT H72 1 C37 CONECT H73 1 C37 CONECT H74 1 C38 CONECT H75 1 C38 CONECT H76 1 C39 CONECT H77 1 C39 CONECT H78 1 C39 END HET L44 120 HETNAM L44 (2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosano HETNAM 2 L44 ate FORMUL L44 C39 H76 O5 RESIDUE L47 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 CL35 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 N12 C15 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C20 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C11 C14 H151 H152 CONECT C18 3 C14 C26 C30 CONECT C20 3 N13 C21 O25 CONECT C21 4 C20 H211 H212 H213 CONECT O25 1 C20 CONECT C26 3 C18 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O36 CONECT C30 3 C18 C29 H30 CONECT CL35 1 C4 CONECT O36 2 C29 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H36 1 O36 END HET L47 37 HETNAM L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRA HETNAM 2 L47 ZOL-5-YL]PHENOL FORMUL L47 C17 H15 Cl1 N2 O2 RESIDUE L4C 34 CONECT O17 2 C9 H17 CONECT C9 3 O17 O16 C10 CONECT O16 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C8 H111 H112 CONECT C8 3 C11 C12 N1 CONECT C12 3 C8 O19 O18 CONECT O19 1 C12 CONECT O18 2 C12 H18 CONECT N1 2 C8 O13 CONECT O13 2 N1 C5 CONECT C5 4 O13 C3 H5C1 H5C2 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C6 H2 CONECT C6 3 N2 C7 O15 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT O15 1 C6 CONECT C4 3 C3 O14 OXT CONECT O14 1 C4 CONECT OXT 2 C4 HOT CONECT H17 1 O17 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 O18 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 N2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HOT 1 OXT END HET L4C 34 HETSYN L4C LACTIVICIN HETNAM L4C (2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PEN HETNAM 2 L4C TANEDIOIC ACID FORMUL L4C C10 H14 N2 O8 RESIDUE L4D 45 CONECT CAK 3 CAG CAW H1 CONECT CAG 3 CAK CAE H2 CONECT CAE 3 CAG CAI H3 CONECT CAI 3 CAE NAS H4 CONECT NAS 3 FE CAI CAW CONECT CAW 3 CAK NAS CAQ CONECT CAQ 4 CAW N H5 H6 CONECT N 4 FE CAQ CA CAM CONECT CA 4 N C H7 H8 CONECT C 3 CA OAE O CONECT OAE 2 FE C CONECT O 1 C CONECT CAM 4 N CAN H9 H10 CONECT CAN 4 CAM NAZ H11 H12 CONECT NAZ 4 FE CAN CAP CAR CONECT CAP 4 NAZ H13 H14 H15 CONECT CAR 4 NAZ CAX H16 H17 CONECT CAX 3 CAR CAL NAT CONECT CAL 3 CAX CAH H18 CONECT CAH 3 CAL CAF H19 CONECT CAF 3 CAH CAJ H20 CONECT CAJ 3 CAF NAT H21 CONECT NAT 3 FE CAX CAJ CONECT H1 1 CAK CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CA CONECT H8 1 CA CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAL CONECT H19 1 CAH CONECT H20 1 CAF CONECT H21 1 CAJ END HET L4D 45 HETSYN L4D {N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}ir HETSYN 2 L4D on(2+) HETNAM L4D {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kap HETNAM 2 L4D paN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kap HETNAM 3 L4D pa~2~N,O}iron(2+) FORMUL L4D C17 H21 Fe1 N4 O2 2+ RESIDUE L4G 68 CONECT C5 3 C10 C2 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C13 C3 C12 CONECT C8 3 C3 C14 H8 CONECT C10 3 C5 C17 H10 CONECT C13 3 C7 C19 H13 CONECT C15 3 C20 C9 H15 CONECT C17 3 C10 C22 H17 CONECT C20 3 C15 C24 H20 CONECT C21 3 C24 C16 H21 CONECT C22 3 C17 C18 S25 CONECT C24 3 C20 C21 O26 CONECT C1 3 C2 C3 O4 CONECT C2 3 C5 C6 C1 CONECT C3 3 C7 C8 C1 CONECT O4 2 C1 C9 CONECT C9 3 C15 O4 C16 CONECT C11 3 C5 C18 H11 CONECT C12 3 C6 C7 H12 CONECT C14 3 C8 C19 H14 CONECT C16 3 C21 C9 H16 CONECT C18 3 C22 C11 H18 CONECT C19 3 C13 C14 O23 CONECT O23 2 C19 H23 CONECT S25 4 C22 C27 O28 O29 CONECT O26 2 C24 C30 CONECT C27 4 S25 H271 H272 H273 CONECT O28 1 S25 CONECT O29 1 S25 CONECT C30 4 O26 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 C35 H331 H332 CONECT C34 4 N32 C36 H341 H342 CONECT C35 4 C33 C37 H351 H352 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C35 C36 H371 H372 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET L4G 68 HETNAM L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOX HETNAM 2 L4G Y)PHENOXY]NAPHTHALEN-2-OL FORMUL L4G C30 H31 N1 O5 S1 RESIDUE L4P 150 CONECT C1 4 C2 O1 H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4 H42 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 2 C4 P1 CONECT O5 2 C5 H5O CONECT O6 2 C6 H6O CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT P1 4 O3 O4 O1P O2P CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5O 1 O5 CONECT H6O 1 O6 xxCONECT HOP2 1 O2P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L4P 150 HETSYN L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE HETSYN 2 L4P ROL HETNAM L4P 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL FORMUL L4P C46 H95 O8 P1 RESIDUE L4T 106 CONECT C25 3 O26 O27 N24 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT N24 3 C25 C19 H25 CONECT C19 4 N24 C20 C17 H15 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C20 H19 H20 H21 CONECT C23 4 C20 H22 H23 H24 CONECT C17 3 C19 O18 N16 CONECT O18 1 C17 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C17 C12 C15 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 BR44 CONECT BR44 1 C43 CONECT O45 2 C42 C46 CONECT C46 4 O45 H38 H39 H40 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H41 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H42 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H43 CONECT C56 4 C55 H44 H45 H46 CONECT C57 4 C55 H47 H48 H49 CONECT N9 3 C10 C4 H8 CONECT C4 4 N9 C6 C5 C2 CONECT C6 4 C4 C5 C7 H4 CONECT C5 4 C4 C6 H2 H3 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 H6 H7 CONECT C2 3 C4 O3 O1 CONECT O3 1 C2 CONECT O1 2 C2 H1 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H25 1 N24 CONECT H15 1 C19 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C48 CONECT H42 1 N52 CONECT H43 1 C55 CONECT H44 1 C56 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H8 1 N9 CONECT H4 1 C6 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H1 1 O1 END HET L4T 106 HETNAM L4T N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[( HETNAM 2 L4T 8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-t HETNAM 3 L4T hiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-e HETNAM 4 L4T thenylcyclopropyl]-L-prolinamide FORMUL L4T C40 H49 Br1 N6 O9 S1 RESIDUE L51 69 CONECT CBJ 3 CAT CBI CBF CONECT CAT 3 CBJ CBB HAT CONECT CBB 3 CAT NAE CAN CONECT NAE 3 CBB HNAE HNAA CONECT CAN 3 CBB CAQ HAN CONECT CAQ 3 CAN CBI HAQ CONECT CBI 3 CBJ CAQ NAU CONECT NAU 2 CBI CAH CONECT CAH 3 NAU CAM HAH CONECT CAM 3 CAH CBF HAM CONECT CBF 3 CBJ CAM NAY CONECT NAY 3 CBF CBD HNAY CONECT CBD 3 NAY CAR CAJ CONECT CAR 3 CBD CBC HAR CONECT CAJ 3 CBD CAG HAJ CONECT CAG 3 CAJ CAI HAG CONECT CAI 3 CAG CBC HAI CONECT CBC 3 CAR CAI NAW CONECT NAW 3 CBC CAZ HNAW CONECT CAZ 3 NAW OAF NAX CONECT OAF 1 CAZ CONECT NAX 3 CAZ CBH HNAX CONECT CBH 3 NAX CAS NBK CONECT CAS 3 CBH CBG HAS CONECT CBG 3 CAS CBL NAV CONECT CBL 4 CBG CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT NAV 2 CBG NBK CONECT NBK 3 CBH NAV CBE CONECT CBE 3 NBK CAO CAP CONECT CAO 3 CBE CAK HAO CONECT CAK 3 CAO CBA HAK CONECT CBA 3 CAK CAA CAL CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAL 3 CBA CAP HAL CONECT CAP 3 CBE CAL HAP CONECT HAT 1 CAT CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HNAY 1 NAY CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HAS 1 CAS CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAP 1 CAP END HET L51 69 HETNAM L51 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-but HETNAM 2 L51 yl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL L51 C30 H31 N7 O1 RESIDUE L52 43 CONECT O2 1 C19 CONECT C19 3 O2 N2 C18 CONECT N2 3 C19 O3 H12 CONECT O3 2 N2 H13 CONECT C18 4 C19 C20 N1 H1 CONECT C20 4 C18 N3 H15 H14 CONECT N3 3 C20 H16 H17 CONECT N1 3 C18 C1 H2 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H6 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C8 2 C5 C9 CONECT C9 2 C8 C10 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H11 CONECT C16 3 C17 C15 H10 CONECT C15 3 C16 C14 H9 CONECT C14 3 C15 C13 H8 CONECT C13 3 C12 C14 H7 CONECT H12 1 N2 CONECT H13 1 O3 CONECT H1 1 C18 CONECT H15 1 C20 CONECT H14 1 C20 CONECT H16 1 N3 CONECT H17 1 N3 CONECT H2 1 N1 CONECT H6 1 C7 CONECT H5 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C17 CONECT H10 1 C16 CONECT H9 1 C15 CONECT H8 1 C14 CONECT H7 1 C13 END HET L52 43 HETNAM L52 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4 HETNAM 2 L52 -phenylbuta-1,3-diyn-1-yl)benzamide FORMUL L52 C20 H17 N3 O3 RESIDUE L53 45 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C26 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 HN21 HN2A CONECT C22 3 C20 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 3 C12 C25 H24 CONECT C25 3 C09 C24 H25 CONECT C26 4 C05 O27 C28 H26 CONECT O27 2 C26 HO27 CONECT C28 4 C26 H28 H28A H28B CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET L53 45 HETNAM L53 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hy HETNAM 2 L53 droxy-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL L53 C21 H17 N3 O4 RESIDUE L58 41 CONECT O2 1 C15 CONECT C15 3 O2 N2 C14 CONECT N2 3 C15 O3 H12 CONECT O3 2 N2 H13 CONECT C14 4 C15 C16 N1 H1 CONECT C16 4 C14 O4 C17 H2 CONECT O4 2 C16 H17 CONECT C17 4 C16 H15 H14 H16 CONECT N1 3 C14 C1 H3 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H11 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 BR C10 CONECT BR 1 C11 CONECT C10 3 C11 C9 H9 CONECT C9 3 C8 C10 H8 CONECT H12 1 N2 CONECT H13 1 O3 CONECT H1 1 C14 CONECT H2 1 C16 CONECT H17 1 O4 CONECT H15 1 C17 CONECT H14 1 C17 CONECT H16 1 C17 CONECT H3 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H11 1 C13 CONECT H10 1 C12 CONECT H9 1 C10 CONECT H8 1 C9 END HET L58 41 HETNAM L58 4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobut HETNAM 2 L58 an-2-yl]biphenyl-4-carboxamide FORMUL L58 C17 H17 Br1 N2 O4 RESIDUE L59 43 CONECT O2 1 C17 CONECT C17 3 O2 N2 C16 CONECT N2 3 C17 O3 H13 CONECT O3 2 N2 H14 CONECT C16 4 C17 C18 N1 H1 CONECT C18 4 C16 O4 C19 H2 CONECT O4 2 C18 H18 CONECT C19 4 C18 H17 H16 H15 CONECT N1 3 C16 C1 H3 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C8 2 C5 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H12 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H10 CONECT C12 3 C13 C11 H9 CONECT C11 3 C10 C12 H8 CONECT H13 1 N2 CONECT H14 1 O3 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H18 1 O4 CONECT H17 1 C19 CONECT H16 1 C19 CONECT H15 1 C19 CONECT H3 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H12 1 C15 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 CONECT H8 1 C11 END HET L59 43 HETNAM L59 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]- HETNAM 2 L59 4-(phenylethynyl)benzamide FORMUL L59 C19 H18 N2 O4 RESIDUE L5G 46 CONECT N1 2 C7 N2 CONECT N3 2 C10 N4 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 N1 C4 C8 CONECT C8 3 C7 C9 H8 CONECT C10 3 N3 N2 C9 CONECT C13 3 C16 C14 O1 CONECT C15 3 N5 C14 H15 CONECT C17 3 C18 C16 N5 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT C22 4 O2 H22 H22A H22B CONECT O2 2 C22 C19 CONECT C19 3 C20 O2 C18 CONECT C18 3 C17 C19 H18 CONECT C16 3 C13 C17 C21 CONECT N5 2 C15 C17 CONECT C14 3 C13 C15 H14 CONECT O1 2 C13 C12 CONECT C12 4 O1 C11 H12 H12A CONECT C11 3 C12 N2 N4 CONECT N2 3 N1 C10 C11 CONECT N4 2 N3 C11 CONECT C9 3 C8 C10 H9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET L5G 46 HETNAM L5G 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3 HETNAM 2 L5G -yl)methoxy]quinoline FORMUL L5G C22 H17 N5 O2 RESIDUE L5S 32 CONECT CAS 3 CAJ CAU CAO CONECT CAJ 3 CAS CAP HAJ CONECT CAP 3 CAJ S HAP CONECT CAU 3 CAS NAV S CONECT NAV 3 CAU CAR CAT CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT NAM 2 CAR NAN CONECT NAN 2 NAM CAT CONECT CAT 3 NAV NAN CAK CONECT CAK 4 CAT NAL HAK1 HAK2 CONECT NAL 2 CAK CAO CONECT CAO 3 CAS NAL CAQ CONECT CAQ 3 CAO CAF CAG CONECT CAF 3 CAQ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAQ CAE HAG CONECT S 2 CAP CAU CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET L5S 32 HETNAM L5S 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo tr HETNAM 2 L5S ideca-2(6),4,7,10,12-pentaene FORMUL L5S C15 H12 N4 S1 RESIDUE L5T 106 CONECT C25 3 O26 O27 N24 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT N24 3 C25 C19 H25 CONECT C19 4 N24 C20 C17 H15 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C20 H19 H20 H21 CONECT C23 4 C20 H22 H23 H24 CONECT C17 3 C19 O18 N16 CONECT O18 1 C17 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C17 C12 C15 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 H38 CONECT O45 2 C42 C46 CONECT C46 4 O45 H39 H40 H41 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H42 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H43 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H44 CONECT C56 4 C55 H45 H46 H47 CONECT C57 4 C55 H48 H49 H50 CONECT N9 3 C10 C4 H8 CONECT C4 4 N9 C6 C5 C2 CONECT C6 4 C4 C5 C7 H4 CONECT C5 4 C4 C6 H2 H3 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 H6 H7 CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 H1 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H25 1 N24 CONECT H15 1 C19 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C43 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C46 CONECT H42 1 C48 CONECT H43 1 N52 CONECT H44 1 C55 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C56 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H50 1 C57 CONECT H8 1 N9 CONECT H4 1 C6 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H1 1 O3 END HET L5T 106 HETNAM L5T N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[( HETNAM 2 L5T 1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2- HETNAM 3 L5T {2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin HETNAM 4 L5T -4-yl)oxy]-L-prolinamide FORMUL L5T C40 H50 N6 O9 S1 RESIDUE L61 37 CONECT O1 1 C2 CONECT C2 3 O1 C3 HC2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 N1 C10 H4 CONECT N1 3 C4 C5 H1 CONECT C5 3 N1 O3 O2 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61C H62C CONECT O2 1 C5 CONECT C10 3 C4 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81C H82C H83C CONECT C9 4 C7 H91C H92C H93C CONECT HC2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET L61 37 HETNAM L61 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl] HETNAM 2 L61 carbamate FORMUL L61 C14 H19 N1 O3 RESIDUE L62 38 CONECT O2 1 C5 CONECT C5 3 O2 O3 N1 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C6 C9 H101 H102 CONECT N1 3 C5 C4 H1 CONECT C4 4 N1 C3 C11 H4 CONECT C3 4 C4 C2 H31C H32C CONECT C2 3 C3 O1 HXT CONECT O1 1 C2 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HXT 1 C2 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET L62 38 HETNAM L62 cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]car HETNAM 2 L62 bamate FORMUL L62 C15 H19 N1 O3 RESIDUE L63 41 CONECT O2 1 C15 CONECT C15 3 O2 N2 C14 CONECT N2 3 C15 O3 H13 CONECT O3 2 N2 H14 CONECT C14 4 C15 C16 N1 H1 CONECT C16 4 C14 O4 C17 H2 CONECT O4 2 C16 H18 CONECT C17 4 C16 H17 H16 H15 CONECT N1 3 C14 C1 H3 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H12 CONECT C12 3 C13 C11 H11 CONECT C11 3 C12 C10 H10 CONECT C10 3 C11 C9 H9 CONECT C9 3 C8 C10 H8 CONECT H13 1 N2 CONECT H14 1 O3 CONECT H1 1 C14 CONECT H2 1 C16 CONECT H18 1 O4 CONECT H17 1 C17 CONECT H16 1 C17 CONECT H15 1 C17 CONECT H3 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H12 1 C13 CONECT H11 1 C12 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H8 1 C9 END HET L63 41 HETNAM L63 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]b HETNAM 2 L63 iphenyl-4-carboxamide FORMUL L63 C17 H18 N2 O4 RESIDUE L64 77 CONECT C1 3 C2 C5 H1 CONECT N1 2 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C7 C11 CONECT O2 1 C23 CONECT C3 3 C2 C4 C6 CONECT N3 3 N4 C9 C12 CONECT O3 2 C30 C31 CONECT C4 3 N1 C3 H4 CONECT N4 2 N3 C14 CONECT C5 3 C1 N1 H5 CONECT N5 2 C15 C16 CONECT C6 3 O1 N2 C3 CONECT N6 2 C12 C16 CONECT C7 4 N2 C8 H7 H7A CONECT N7 3 C20 C23 HN7 CONECT C8 4 C7 C9 H8 H8A CONECT N8 3 C23 C24 HN8 CONECT C9 4 N3 C8 C10 H9 CONECT N9 2 C26 C27 CONECT C10 4 C9 C11 H10 H10A CONECT N10 3 C15 C29 C32 CONECT C11 4 N2 C10 H11 H11A CONECT C12 3 N3 N6 C13 CONECT C13 3 C12 C14 C15 CONECT C14 3 N4 C13 H14 CONECT C15 3 N5 N10 C13 CONECT C16 3 N5 N6 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N7 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 O2 N7 N8 CONECT C24 3 N8 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 N9 C25 H26 CONECT C27 3 N9 C28 H27 CONECT C28 3 C24 C27 H28 CONECT C29 4 N10 C30 H29 H29A CONECT C30 4 O3 C29 H30 H30A CONECT C31 4 O3 C32 H31 H31A CONECT C32 4 N10 C31 H32 H32A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET L64 77 HETNAM L64 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piper HETNAM 2 L64 idin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-p HETNAM 3 L64 yridin-4-ylurea FORMUL L64 C32 H32 N10 O3 RESIDUE L66 50 CONECT O2 1 C17 CONECT C17 3 O2 N4 N5 CONECT N4 3 C17 C16 H1 CONECT C16 3 N4 O3 C3 CONECT O3 1 C16 CONECT N5 3 C17 C18 C2 CONECT C18 4 N5 H2 H3 H4 CONECT C2 3 N5 C3 N1 CONECT C3 3 C16 C2 N2 CONECT N1 2 C2 C1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C3 C1 C4 CONECT C4 3 N2 C5 H5 CONECT N3 3 C1 C5 C32 CONECT C5 3 C4 N3 C10 CONECT C10 3 C5 C11 C15 CONECT C11 3 C10 C40 C12 CONECT C40 4 C11 H6 H7 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C15 3 C10 C14 H11 CONECT C14 3 C13 C15 O41 CONECT O41 2 C14 H12 CONECT C32 3 N3 C33 C37 CONECT C33 3 C32 C34 H13 CONECT C34 3 C33 C35 H14 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 C37 H16 CONECT C37 3 C32 C36 O38 CONECT O38 2 C37 C39 CONECT C39 4 O38 H17 H18 H19 CONECT H1 1 N4 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C4 CONECT H6 1 C40 CONECT H7 1 C40 CONECT H8 1 C40 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 O41 CONECT H13 1 C33 CONECT H14 1 C34 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 C39 CONECT H18 1 C39 CONECT H19 1 C39 END HET L66 50 HETNAM L66 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-meth HETNAM 2 L66 yl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione FORMUL L66 C22 H19 N5 O4 RESIDUE L6C 35 CONECT O1 1 C2 CONECT C2 3 O1 C3 HXT CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C12 N1 H4 CONECT C12 3 C4 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT N1 3 C4 C5 H1 CONECT C5 3 N1 O2 O3 CONECT O2 1 C5 CONECT O3 2 C5 C6 CONECT C6 3 O3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HXT 1 C2 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET L6C 35 HETNAM L6C phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamat HETNAM 2 L6C e FORMUL L6C C16 H15 N1 O3 RESIDUE L6S 28 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HO3S CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S1 CONECT S1 4 O1S O2S O3S O6 CONECT HO3S 1 O3S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET L6S 28 HETNAM L6S 6-O-sulfo-alpha-L-galactose FORMUL L6S C6 H12 O9 S1 RESIDUE L75 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 N3 H21 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 H1 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H111 CONECT O2 2 C11 H2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 H3 CONECT C22 4 N4 C23 C30 H221 CONECT C23 4 C22 O4 C24 H231 CONECT O4 2 C23 H4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C38 H311 H312 CONECT C32 3 C33 C37 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 C39 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 H371 CONECT O5 2 C34 C38 CONECT C38 3 C31 O5 C39 CONECT C39 3 C35 C38 H391 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H1 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H3 1 N4 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 END HET L75 96 HETSYN L75 L-756,423 HETNAM L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HY HETNAM 2 L75 DROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINO HETNAM 3 L75 CARBONYL]-PIPERAZINYL]-PENTANEAMIDE FORMUL L75 C39 H48 N4 O5 RESIDUE L79 58 CONECT C 4 C1 C3 H1A H2A CONECT C1 4 C O C4 H1 CONECT O 2 C1 C2 CONECT C2 4 O C3 C11 H2 CONECT C3 4 C C2 C8 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 O7 CONECT O1 2 C6 HO1 CONECT O7 1 C6 CONECT C8 3 C3 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 3 C8 C13 C25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 C22 H161 H162 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C15 H181 H182 H183 CONECT C19 3 C14 C20 C24 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C16 C20 H221 H222 CONECT C23 4 C20 H231 H232 H233 CONECT C24 3 C19 C25 H24 CONECT C25 3 C12 C24 H25 CONECT H1A 1 C CONECT H2A 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET L79 58 HETNAM L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2- HETNAM 2 L79 NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC HETNAM 3 L79 ACID FORMUL L79 C25 H30 O3 RESIDUE L7A 35 CONECT C1 3 C2 C6 C7 CONECT N1 2 C13 C14 CONECT O1 1 C12 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C11 HN2 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT N3 3 C8 C12 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N2 O2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 C12 CONECT C12 3 O1 N3 C11 CONECT C13 3 N1 C17 H13 CONECT C14 3 N1 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C13 C16 H17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HN3 1 N3 END HET L7A 35 HETSYN L7A 3-Benzoylamino-5-(pyridin-4-yl)-(1H)-pyridin-2-one HETNAM L7A N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide FORMUL L7A C17 H13 N3 O2 RESIDUE L7O 54 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C5 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C7 C11 HN2 CONECT O2 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C8 C12 HN3 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C14 C22 HN4 CONECT C5 4 N1 C4 H5 H5A CONECT N5 2 C13 C14 CONECT C6 3 C17 C21 H6 CONECT N6 2 C14 C15 CONECT C7 3 N2 O2 C17 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 C12 CONECT C12 3 O1 N3 C11 CONECT C13 3 N5 C16 H13 CONECT C14 3 N4 N5 N6 CONECT C15 3 N6 C9 C16 CONECT C16 3 C13 C15 H16 CONECT C17 3 C6 C7 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 C6 C20 H21 CONECT C22 4 N4 H22 H22A H22B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN2 1 N2 CONECT HN3 1 N3 END HET L7O 54 HETSYN L7O 3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)py HETSYN 2 L7O rimidin-4-yl)-(1H)-pyridin-2-one HETNAM L7O N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydrop HETNAM 2 L7O yridin-3-yl}-4-(piperidin-1-yl)benzamide FORMUL L7O C22 H24 N6 O2 RESIDUE L81 43 CONECT C1 4 C2 H11C HA2 HB3 CONECT C19 4 C2 HB1 HC2 HD3 CONECT C2 4 C1 C19 C3 C4 CONECT C3 4 C2 N5 HA1 HB2 CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 HC1 HD2 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 HB CONECT C13 3 C12 C14 HC CONECT C14 3 C13 C15 HD CONECT C15 3 C14 C16 HE CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 HD1 HE2 CONECT C18 3 C6 O19 C20 CONECT O19 2 C18 HF CONECT C20 3 C18 C21 HG CONECT C21 3 C4 C20 N5 CONECT N5 3 C3 C21 HA CONECT H11C 1 C1 CONECT HA2 1 C1 CONECT HB3 1 C1 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT HB1 1 C19 CONECT HC2 1 C19 CONECT HD3 1 C19 CONECT HA 1 N5 CONECT H5 1 C5 CONECT HC1 1 C10 CONECT HD2 1 C10 CONECT HD1 1 C17 CONECT HE2 1 C17 CONECT HB 1 C12 CONECT HC 1 C13 CONECT HD 1 C14 CONECT HE 1 C15 CONECT HF 1 O19 CONECT HG 1 C20 END HET L81 43 HETNAM L81 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DI HETNAM 2 L81 HYDROINDOL-5-YL)METHANONE FORMUL L81 C19 H20 N2 O2 RESIDUE L85 29 CONECT NA 2 NB CH CONECT NB 2 NA CG CONECT CG 3 NB CD1 CD2 CONECT CH 3 NA CI1 CI2 CONECT OH 2 CZ HOH CONECT CK 3 CJ1 CJ2 SO4 CONECT OT 2 SO4 HOT CONECT CZ 3 OH CE1 CE2 CONECT OC1 1 SO4 CONECT OC2 1 SO4 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CI1 3 CH CJ1 HI1 CONECT CI2 3 CH CJ2 HI2 CONECT CJ1 3 CK CI1 HJ1 CONECT CJ2 3 CK CI2 HJ2 CONECT SO4 4 CK OT OC1 OC2 CONECT HOH 1 OH CONECT HOT 1 OT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 END HET L85 29 HETNAM L85 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid FORMUL L85 C12 H10 N2 O4 S1 RESIDUE L86 69 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 C10 C11 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 H111 H112 CONECT C1 4 C11 N18 C7 H1 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C15 CONECT C43 3 C40 C44 C9 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C50 H45 CONECT C15 3 C40 C50 H15 CONECT C9 4 C43 C3 H91 H92 CONECT C50 3 C45 C15 H50 CONECT C3 4 C9 N5 H31 H32 CONECT C7 4 C1 N2 H71 H72 CONECT N2 3 C7 C14 H2 CONECT N5 3 C3 C12 HN5 CONECT C12 4 N5 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H50 1 C50 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 N2 CONECT HN5 1 N5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET L86 69 HETSYN L86 COMPOUND 31 HETNAM L86 (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18 HETNAM 2 L86 ,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZA HETNAM 3 L86 CYCLOHENICOSINE-3,24-DIONE FORMUL L86 C27 H33 Cl1 N6 O2 RESIDUE L87 47 CONECT O2 1 C17 CONECT C17 3 O2 N4 N5 CONECT N4 3 C17 C16 H1 CONECT N5 3 C17 C18 C2 CONECT C18 4 N5 H2 H3 H4 CONECT C2 3 N5 C3 N1 CONECT C3 3 C2 C16 N2 CONECT C16 3 N4 C3 O3 CONECT O3 1 C16 CONECT N1 2 C2 C1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C3 C1 C4 CONECT N3 3 C1 C6 C5 CONECT C6 4 N3 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 H11 H12 H13 CONECT C5 3 N3 C4 C10 CONECT C4 3 N2 C5 H14 CONECT C10 3 C5 C11 C15 CONECT C11 3 C10 C26 C12 CONECT C26 4 C11 H15 H16 H17 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C10 C14 H21 CONECT H1 1 N4 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C4 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 END HET L87 47 HETNAM L87 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]pu HETNAM 2 L87 rine-2,4(3H,8H)-dione FORMUL L87 C19 H21 N5 O2 RESIDUE L88 141 CONECT O2 1 C11 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H1 H2 CONECT C13 4 C12 C27 H3 H4 CONECT C27 3 C13 C14 C28 CONECT C14 3 C27 C17 H5 CONECT C17 3 C14 C16 H6 CONECT C16 3 C17 C18 C15 CONECT C18 3 C16 S7 C19 CONECT S7 2 C18 C29 CONECT C29 3 S7 C20 H7 CONECT C20 3 C29 C21 C19 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H8 CONECT C25 3 C26 C24 H9 CONECT C24 3 C25 C23 H10 CONECT C23 3 C24 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C19 3 C18 C20 H13 CONECT C15 3 C16 C28 H14 CONECT C28 3 C27 C15 H15 CONECT N2 3 C11 C7 H16 CONECT C7 4 N2 C8 C6 H17 CONECT C8 4 C7 C9 H18 H19 CONECT C9 4 C8 C10 H20 H21 CONECT C10 3 C9 O4 O4E CONECT O4 2 C10 H22 CONECT O4E 1 C10 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C6 C53 H23 CONECT C53 4 N1 C54 H24 H25 CONECT C54 4 C53 C55 H26 H27 CONECT C55 4 C54 O56 H28 H29 CONECT O56 2 C55 C57 CONECT C57 4 O56 C58 H30 H31 CONECT C58 4 C57 O67 H32 H33 CONECT O67 2 C58 C68 CONECT C68 4 O67 C69 H34 H35 CONECT C69 4 C68 O70 H36 H37 CONECT O70 2 C69 C71 CONECT C71 4 O70 C72 H38 H39 CONECT C72 4 C71 C73 H40 H41 CONECT C73 4 C72 N74 H42 H43 CONECT N74 3 C73 C75 H44 CONECT C75 3 N74 O77 C76 CONECT O77 1 C75 CONECT C76 4 C75 C78 N82 H45 CONECT C78 4 C76 C83 H46 H47 CONECT C83 4 C78 C79 H48 H49 CONECT C79 3 C83 O80 O81 CONECT O80 1 C79 CONECT O81 2 C79 H50 CONECT N82 3 C76 C84 H51 CONECT C84 3 N82 O85 C86 CONECT O85 1 C84 CONECT C86 4 C84 C5 H52 H53 CONECT C5 4 C86 C87 H54 H55 CONECT C87 3 C5 C88 C92 CONECT C88 3 C87 C89 H56 CONECT C89 3 C88 C90 H57 CONECT C90 3 C89 C91 C93 CONECT C91 3 C90 C92 H58 CONECT C92 3 C87 C91 H59 CONECT C93 3 C90 C94 S97 CONECT C94 3 C93 C95 H60 CONECT C95 3 C94 C96 C98 CONECT C96 3 C95 S97 H61 CONECT S97 2 C93 C96 CONECT C98 3 C95 C99 C4 CONECT C99 3 C98 C1 H62 CONECT C1 3 C99 C2 H63 CONECT C2 3 C1 C3 H64 CONECT C3 3 C2 C4 H65 CONECT C4 3 C98 C3 H66 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C17 CONECT H7 1 C29 CONECT H8 1 C26 CONECT H9 1 C25 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C19 CONECT H14 1 C15 CONECT H15 1 C28 CONECT H16 1 N2 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 O4 CONECT H23 1 N1 CONECT H24 1 C53 CONECT H25 1 C53 CONECT H26 1 C54 CONECT H27 1 C54 CONECT H28 1 C55 CONECT H29 1 C55 CONECT H30 1 C57 CONECT H31 1 C57 CONECT H32 1 C58 CONECT H33 1 C58 CONECT H34 1 C68 CONECT H35 1 C68 CONECT H36 1 C69 CONECT H37 1 C69 CONECT H38 1 C71 CONECT H39 1 C71 CONECT H40 1 C72 CONECT H41 1 C72 CONECT H42 1 C73 CONECT H43 1 C73 CONECT H44 1 N74 CONECT H45 1 C76 CONECT H46 1 C78 CONECT H47 1 C78 CONECT H48 1 C83 CONECT H49 1 C83 CONECT H50 1 O81 CONECT H51 1 N82 CONECT H52 1 C86 CONECT H53 1 C86 CONECT H54 1 C5 CONECT H55 1 C5 CONECT H56 1 C88 CONECT H57 1 C89 CONECT H58 1 C91 CONECT H59 1 C92 CONECT H60 1 C94 CONECT H61 1 C96 CONECT H62 1 C99 CONECT H63 1 C1 CONECT H64 1 C2 CONECT H65 1 C3 CONECT H66 1 C4 END HET L88 141 HETNAM L88 (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2- HETNAM 2 L88 yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazape HETNAM 3 L88 ntacosane-1,25-dioic acid FORMUL L88 C58 H66 N4 O11 S2 RESIDUE L8B 52 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CAX 3 CAL CAF CAE CONECT CAF 3 CAX CAH HAF CONECT CAH 3 CAF CAY HAH CONECT CAE 3 CAX CAG HAE CONECT CAG 3 CAE CAY HAG CONECT CAY 3 CAH CAG CBA CONECT CBA 3 CAY CAJ OAS CONECT CAJ 3 CBA NAP HAJ CONECT NAP 2 CAJ CAI CONECT CAI 3 NAP OAS HAI CONECT OAS 2 CBA CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI END HET L8B 52 HETNAM L8B (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-( HETNAM 2 L8B 1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE FORMUL L8B C21 H22 N4 O5 RESIDUE L8H 24 CONECT N 3 CAT HN H11 CONECT CAA 4 OAQ HAA HAAA HAAB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAT CAU HAJ CONECT CAK 3 CAT CAV HAK CONECT OAQ 2 CAA CAU CONECT CAT 3 N CAJ CAK CONECT CAU 3 CAJ OAQ CAW CONECT CAV 3 CAH CAK CAW CONECT CAW 3 CAI CAU CAV CONECT HN 1 N CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT H11 1 N END HET L8H 24 HETNAM L8H 4-methoxynaphthalen-2-amine FORMUL L8H C11 H11 N1 O1 RESIDUE L8I 50 CONECT F1 1 C2 CONECT C2 3 F1 C3 C10 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C2 C8 H10 CONECT C12 3 C3 N13 C18 CONECT N13 2 C12 C14 CONECT C14 3 N13 C16 H14 CONECT C16 3 C14 C17 C29 CONECT C17 3 C16 C18 C20 CONECT C18 3 C12 C17 H18 CONECT C20 3 C17 N21 C25 CONECT N21 3 C20 C23 HN21 CONECT C23 3 N21 C24 C38 CONECT C24 3 C23 C25 C32 CONECT C25 3 C20 C24 C26 CONECT C26 4 C25 C29 H26 H26A CONECT C29 4 C16 C26 H29 H29A CONECT C32 3 C24 N33 O50 CONECT N33 3 C32 C35 HN33 CONECT C35 4 N33 C38 H35 H35A CONECT C38 4 C23 C35 C39 C43 CONECT C39 4 C38 N42 H39 H39A CONECT N42 3 C39 C43 C46 CONECT C43 4 C38 N42 H43 H43A CONECT C46 4 N42 H46 H46A H46B CONECT O50 1 C32 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN33 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 END HET L8I 50 HETNAM L8I 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospi HETNAM 2 L8I ro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoqu HETNAM 3 L8I inolin]-7'(5'H)-one FORMUL L8I C23 H21 F1 N4 O1 RESIDUE L8P 32 CONECT P 4 C4' OP1 OP2 O6 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' H1' H1'A CONECT C2' 4 C1' C3' O4' H2' CONECT C3' 4 C2' O3' H3' H3'A CONECT O3' 2 C3' H12 CONECT C4' 4 P O4' H4' H4'A CONECT O4' 2 C2' C4' CONECT OP1 2 P H13 CONECT OP2 1 P CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3'A 1 C3' CONECT H4'A 1 C4' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT O6 2 P H14 CONECT H12 1 O3' xxCONECT H13 1 OP1 xxCONECT H14 1 O6 END HET L8P 32 HETSYN L8P Cidofovir HETNAM L8P ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypr HETNAM 2 L8P opan-2-yl]oxy}methyl)phosphonic acid FORMUL L8P C8 H14 N3 O6 P1 RESIDUE L8V 49 CONECT N1 2 C2 C30 CONECT C2 3 N1 C3 N33 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C31 CONECT O5 2 C4 C6 CONECT C6 3 O5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F12 CONECT F12 1 C11 CONECT N13 3 C9 C14 HN13 CONECT C14 3 N13 C15 N19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C14 C18 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 F29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 F32 CONECT F29 1 C26 CONECT C30 3 N1 C31 H30 CONECT C31 3 C4 C30 H31 CONECT F32 1 C28 CONECT N33 3 C2 HN33 HN3A CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET L8V 49 HETNAM L8V 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)- HETNAM 2 L8V N-(2,4-difluorophenyl)pyridine-3-carboxamide FORMUL L8V C23 H16 F3 N5 O2 RESIDUE L90 50 CONECT O3 1 C16 CONECT C16 3 O3 N4 C3 CONECT N4 3 C16 C17 H1 CONECT C3 3 C16 N2 C2 CONECT N2 3 C3 C4 C1 CONECT C4 3 N2 C5 H2 CONECT C5 3 C4 N3 C10 CONECT N3 3 C5 C6 C1 CONECT C6 4 N3 C7 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C8 H9 H10 H11 CONECT C1 3 N2 N3 N1 CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 N5 CONECT N5 3 C2 C18 C17 CONECT C18 4 N5 H12 H13 H14 CONECT C17 3 N4 N5 O2 CONECT O2 1 C17 CONECT C10 3 C5 C15 C11 CONECT C15 3 C10 C29 C14 CONECT C29 3 C15 N28 H15 CONECT N28 2 C29 N27 CONECT N27 3 N28 C14 H16 CONECT C14 3 C15 N27 C13 CONECT C13 3 C14 C12 H17 CONECT C12 3 C13 C11 H18 CONECT C11 3 C10 C12 C26 CONECT C26 4 C11 H19 H20 H21 CONECT H1 1 N4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C29 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H16 1 N27 END HET L90 50 HETNAM L90 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidaz HETNAM 2 L90 o[2,1-f]purine-2,4(3H,8H)-dione FORMUL L90 C20 H21 N7 O2 RESIDUE L92 57 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 C13 C10 CONECT C13 3 N1 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 N1 C11 H10 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C14 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C19 N2 CONECT C19 3 C17 C26 O3 CONECT C26 4 C19 H261 H262 H263 CONECT O3 2 C19 C18 CONECT C18 3 O3 N2 C20 CONECT N2 2 C17 C18 CONECT C20 3 C18 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET L92 57 HETNAM L92 (2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL] HETNAM 2 L92 PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID FORMUL L92 C26 H26 N2 O3 RESIDUE L94 60 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C1 N111 N21 CONECT N111 3 C11 H111 H11A CONECT N114 3 C14 H411 H41A CONECT C14 3 C4 N114 N24 CONECT N21 3 C11 C31 H121 CONECT N24 3 C14 C34 H424 CONECT C31 4 N21 C41 H131 H13A CONECT C34 4 N24 C44 H434 H43A CONECT C41 4 C31 C51 H141 H14A CONECT C44 4 C34 C54 H444 H44A CONECT C51 4 C41 N61 H151 H15A CONECT C54 4 C44 N64 H454 H45A CONECT N61 4 C51 C71 C81 H161 CONECT N64 4 C54 C74 C84 H464 CONECT C71 4 N61 H171 H17A H17B CONECT C74 4 N64 H474 H47A H47B CONECT C81 4 N61 H181 H18A H18B CONECT C84 4 N64 H484 H48A H48B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1N111 CONECT H411 1N114 CONECT H11A 1N111 CONECT H41A 1N114 CONECT H121 1 N21 CONECT H424 1 N24 CONECT H131 1 C31 CONECT H434 1 C34 CONECT H13A 1 C31 CONECT H43A 1 C34 CONECT H141 1 C41 CONECT H444 1 C44 CONECT H14A 1 C41 CONECT H44A 1 C44 CONECT H151 1 C51 CONECT H454 1 C54 CONECT H15A 1 C51 CONECT H45A 1 C54 CONECT H161 1 N61 CONECT H464 1 N64 CONECT H171 1 C71 CONECT H474 1 C74 CONECT H17A 1 C71 CONECT H47A 1 C74 CONECT H17B 1 C71 CONECT H47B 1 C74 CONECT H181 1 C81 CONECT H484 1 C84 CONECT H18A 1 C81 CONECT H48A 1 C84 CONECT H18B 1 C81 CONECT H48B 1 C84 END HET L94 60 HETNAM L94 N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]imini HETNAM 2 L94 o}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-di HETNAM 3 L94 aminium FORMUL L94 C18 H36 N6 4+ RESIDUE L98 29 CONECT S 2 C1 HS CONECT C1 4 S C2 H11A H12 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 N9 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 H8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT HS 1 S CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 O15 END HET L98 29 HETSYN L98 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID HETNAM L98 (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYL HETNAM 2 L98 PROPANOIC ACID FORMUL L98 C10 H13 N3 O2 S1 RESIDUE L9G 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 N8 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 N9 C20 CONECT N8 2 C2 N9 CONECT N9 2 C7 N8 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 F18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 F19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F18 1 C13 CONECT F19 1 C15 CONECT C20 3 C7 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C29 CONECT C26 3 C22 N27 O28 CONECT N27 3 C26 HN27 HN2A CONECT O28 1 C26 CONECT C29 4 C25 H29 H29A H29B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET L9G 47 HETNAM L9G 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a HETNAM 2 L9G ]pyridin-3-yl}-4-methylbenzamide FORMUL L9G C22 H18 F2 N4 O1 RESIDUE L9L 49 CONECT C1 3 C2 C6 H1 CONECT F1 1 C19 CONECT N1 3 C11 C12 HN1 CONECT O1 1 C8 CONECT S1 2 C9 C11 CONECT C2 3 C1 C3 H2 CONECT F2 1 C19 CONECT N2 2 C10 C11 CONECT C3 3 C2 C4 N4 CONECT F3 1 C19 CONECT N3 3 C7 HN3 HN3A CONECT C4 3 C3 C5 C21 CONECT N4 3 C3 C8 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 N3 C12 C20 H7 CONECT C8 3 O1 N4 C21 CONECT C9 3 S1 C6 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 N1 S1 N2 CONECT C12 4 N1 C7 H12 H12A CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C20 CONECT C19 4 F1 F2 F3 C15 CONECT C20 4 C7 C18 H20 H20A CONECT C21 4 C4 C8 H21 H21A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET L9L 49 HETNAM L9L 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl HETNAM 2 L9L }amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one FORMUL L9L C21 H19 F3 N4 O1 S1 RESIDUE L9M 49 CONECT C1 3 C2 C6 H1 CONECT N1 2 N4 C9 CONECT S1 2 C12 C19 CONECT C2 3 C1 C3 H2 CONECT N2 2 N5 C12 CONECT C3 3 C2 C4 CL1 CONECT N3 3 C10 HN3 HN3A CONECT C4 3 C3 C5 H4 CONECT N4 3 N1 C14 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 N2 C19 CONECT C6 3 C1 C5 C8 CONECT N6 3 C7 C12 HN6 CONECT C7 4 N6 C10 H7 H7A CONECT C8 4 C6 C10 H8 H8A CONECT C9 3 N1 C15 C18 CONECT C10 4 N3 C7 C8 H10 CONECT C11 3 C13 C17 H11 CONECT C12 3 S1 N2 N6 CONECT C13 3 C11 C14 H13 CONECT C14 3 N4 C13 C15 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 C19 CONECT C18 4 C9 H18 H18A H18B CONECT C19 3 S1 N5 C17 CONECT CL1 4 C3 HL1 HL1A HL1B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 END HET L9M 49 HETNAM L9M (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazo HETNAM 2 L9M l-2-yl]-3-(4-methylphenyl)propane-1,2-diamine FORMUL L9M C20 H22 N6 S1 RESIDUE L9N 46 CONECT C1 3 C2 C6 H1 CONECT N1 2 N4 C9 CONECT S1 2 C12 C18 CONECT C2 3 C1 C3 H2 CONECT N2 2 N5 C12 CONECT C3 3 C2 C4 CL1 CONECT N3 3 C10 HN3 HN3A CONECT C4 3 C3 C5 H4 CONECT N4 3 N1 C14 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 N2 C18 CONECT C6 3 C1 C5 C8 CONECT N6 3 C7 C12 HN6 CONECT C7 4 N6 C10 H7 H7A CONECT C8 4 C6 C10 H8 H8A CONECT C9 3 N1 C15 H9 CONECT C10 4 N3 C7 C8 H10 CONECT C11 3 C13 C17 H11 CONECT C12 3 S1 N2 N6 CONECT C13 3 C11 C14 H13 CONECT C14 3 N4 C13 C15 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 S1 N5 C17 CONECT CL1 4 C3 HL1 HL1A HL1B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 END HET L9N 46 HETNAM L9N (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3 HETNAM 2 L9N -(4-methylphenyl)propane-1,2-diamine FORMUL L9N C19 H20 N6 S1 RESIDUE L9Q 131 CONECT N 3 C5 HN HNA CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 C11 CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O2P 2 P HO2P CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 C40 H39 CONECT O3P 2 P C1 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 H48 H48A H48B CONECT O4P 2 P C4 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 xxCONECT HO2P 1 O2P CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET L9Q 131 HETSYN L9Q 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine HETNAM L9Q (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1- HETNAM 2 L9Q [(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate FORMUL L9Q C41 H80 N1 O8 P1 RESIDUE L9R 140 CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 C11 CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT C6 4 N H6 H6A H6B CONECT C7 4 N H7 H7A H7B CONECT C8 4 N H8 H8A H8B CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O2P 1 P CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 C40 H39 CONECT O3P 2 P C1 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 H48 H48A H48B CONECT O4P 2 P C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET L9R 140 HETSYN L9R 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine HETNAM L9R (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]pro HETNAM 2 L9R pyl 2-(trimethylammonio)ethyl phosphate FORMUL L9R C44 H86 N1 O8 P1 RESIDUE L9X 53 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 H23 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT C1' 4 C2' H1' H1'A H1'B CONECT N1' 3 C2' C3' C6' CONECT O1' 1 C3' CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT C2' 4 C1' N1' H2' H2'A CONECT O2' 1 C6' CONECT C3' 3 N1' O1' C4' CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' SG2 H5' CONECT C6' 3 N1' O2' C5' CONECT CA1 4 C1 N1 CB1 H24 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 C5' CB2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1'B 1 C1' CONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO32 1 O32 CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H23 1 N1 CONECT H24 1 CA1 END HET L9X 53 HETNAM L9X L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3- HETNAM 2 L9X yl]-L-cysteinylglycine FORMUL L9X C16 H24 N4 O8 S1 RESIDUE LA 1 END HET LA 1 HETNAM LA LANTHANUM (III) ION FORMUL LA La1 3+ RESIDUE LA1 76 CONECT O70 1 C69 CONECT C69 3 O70 N71 C30 CONECT N71 3 C69 C73 H71 CONECT C73 4 N71 H731 H732 H733 CONECT C30 4 C69 C49 N2 H30 CONECT C49 4 C30 C52 H491 H492 CONECT C52 3 C49 C59 C53 CONECT C59 3 C52 C58 H59 CONECT C58 3 C59 C61 C57 CONECT C61 3 C58 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 C67 H65 CONECT C67 3 C65 C57 H67 CONECT C57 3 C58 C67 C55 CONECT C55 3 C57 C53 H55 CONECT C53 3 C52 C55 H53 CONECT N2 3 C30 C3 C1 CONECT C3 4 N2 C6 H31 H32 CONECT C6 4 C3 C9 H61A H62 CONECT C9 3 C6 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C14 C1 H12 CONECT C14 4 C12 C17 H141 H142 CONECT C17 4 C14 C23 C19 H17 CONECT C23 4 C17 H231 H232 H233 CONECT C19 4 C17 H191 H192 H193 CONECT C1 3 N2 C12 O32 CONECT O32 1 C1 CONECT C27 4 N11 C33 H271 H272 CONECT C33 3 C27 C39 C34 CONECT C39 3 C33 C38 H39 CONECT C38 3 C39 C41 C37 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C47 H45 CONECT C47 3 C45 C37 H47 CONECT C37 3 C38 C47 N36 CONECT N36 2 C37 C34 CONECT C34 3 C33 N36 H34 CONECT H71 1 N71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H30 1 C30 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H34 1 C34 END HET LA1 76 HETSYN LA1 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[ HETSYN 2 LA1 1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMID HETSYN 3 LA1 E HETNAM LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1, HETNAM 2 LA1 4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE FORMUL LA1 C33 H36 N4 O3 RESIDUE LA2 49 CONECT CB 4 CA CG HB HBA CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA HN HNA CONECT CA 4 CB C N HA CONECT O1 1 C1 CONECT C1 3 O1 NZ C2 CONECT NZ 3 C1 CE HNZ CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CB CD HG HGA CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 HS6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 S8 H8 H8A CONECT S8 2 C8 HS8 CONECT HB 1 CB CONECT HBA 1 CB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HNZ 1 NZ CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HS6 1 S6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HS8 1 S8 CONECT HXT 1 OXT END HET LA2 49 HETSYN LA2 lipoyllysine HETNAM LA2 N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine FORMUL LA2 C14 H28 N2 O3 S2 RESIDUE LA3 61 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 C8 CONECT C6 3 C2 C3 H6 CONECT C7 3 C3 C10 C11 CONECT C8 4 C5 C17 H8 H8A CONECT C9 3 C12 C13 O15 CONECT C10 3 C7 C13 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C9 C11 H12 CONECT C13 3 C9 C10 O14 CONECT O14 2 C13 C16 CONECT O15 2 C9 C16 CONECT C16 4 O14 O15 H16 H16A CONECT C17 4 C8 C18 C19 H17 CONECT C18 3 C17 O24 N25 CONECT C19 4 C17 C20 H19 H19A CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 O23 HN22 CONECT O23 2 N22 HO23 CONECT O24 1 C18 CONECT N25 3 C18 C26 HN25 CONECT C26 4 N25 C27 C28 H26 CONECT C27 3 C26 C32 C33 CONECT C28 4 C26 O29 C30 H28 CONECT O29 2 C28 HO29 CONECT C30 4 C28 C33 H30 H30A CONECT C31 3 C34 C35 H31 CONECT C32 3 C27 C35 H32 CONECT C33 3 C27 C30 C34 CONECT C34 3 C31 C33 H34 CONECT C35 3 C31 C32 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT HO23 1 O23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET LA3 61 HETSYN LA3 (R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N HETSYN 2 LA3 1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succina HETSYN 3 LA3 mide HETNAM LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~ HETNAM 2 LA3 1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butaned HETNAM 3 LA3 iamide FORMUL LA3 C27 H26 N2 O6 RESIDUE LA6 39 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H9A H9B CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 xxCONECT HO1B 1 O1B xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B END HET LA6 39 HETNAM LA6 (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge HETNAM 2 LA6 n diphosphate FORMUL LA6 C10 H19 F1 O7 P2 RESIDUE LA8 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C3' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 O2' C3' C4' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C1' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C2' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET LA8 42 HETSYN LA8 L-ADP HETNAM LA8 L-ADENOSINE-5'-DIPHOSPHATE FORMUL LA8 C10 H15 N5 O10 P2 RESIDUE LAA 18 CONECT N 3 C HN HNA CONECT N1 3 CA HN1 HN1A CONECT CA 4 N1 C CB HA CONECT C 3 N CA O CONECT O 1 C CONECT CB 4 CA CG HB O1 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT O1 2 CB HO1 CONECT HO1 1 O1 CONECT HN 1 N CONECT HNA 1 N CONECT HN1A 1 N1 CONECT HOD1 1 OD1 END HET LAA 18 HETNAM LAA (3R)-3-hydroxy-L-alpha-asparagine FORMUL LAA C4 H8 N2 O4 RESIDUE LAB 56 CONECT O5 1 C18 CONECT C18 3 O5 N1 S1 CONECT N1 3 C18 C16 HN1 CONECT C16 4 N1 C17 C15 H16 CONECT C17 4 C16 S1 H171 H172 CONECT S1 2 C18 C17 CONECT C15 4 C16 O4 C14 O3 CONECT O4 2 C15 HO4 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 O2 C12 H13 CONECT O2 2 C13 C1 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 O3 C10 H11 CONECT O3 2 C15 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C20 C7 H8 CONECT C20 4 C8 H201 H202 H203 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 3 C4 C19 C2 CONECT C19 4 C3 H191 H192 H193 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H2 1 C2 END HET LAB 56 HETNAM LAB LATRUNCULIN B FORMUL LAB C20 H29 N1 O5 S1 RESIDUE LAC 12 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT OXT 2 C1 HXT CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET LAC 12 HETNAM LAC LACTIC ACID FORMUL LAC C3 H6 O3 RESIDUE LAD 58 CONECT N 3 CA H2A H1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD NZ HE2 HE1 CONECT NZ 3 CE HZ2 HZ1 CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O5' O1A O2A O3A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H62 H61 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O3A 2 C PA CONECT H2A 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE2 1 CE CONECT HE1 1 CE CONECT HZ2 1 NZ CONECT HZ1 1 NZ CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' xxCONECT H2AO 1 O2A END HET LAD 58 HETNAM LAD ADENOSINE-5'-[LYSYL-PHOSPHATE] FORMUL LAD C16 H26 N7 O8 P1 RESIDUE LAE 36 CONECT C1 4 C2 C5 N11 H11 CONECT C2 3 C1 O3 O10 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H41 H42 CONECT C5 4 C1 C4 H51 H52 CONECT O10 1 C2 CONECT N11 3 C1 C13 H111 CONECT C13 3 N11 C14 O35 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C18 O36 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 4 C25 H281 H282 H283 CONECT O35 1 C13 CONECT O36 1 C15 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LAE 36 HETSYN LAE N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE HETNAM LAE 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE FORMUL LAE C12 H19 N1 O4 RESIDUE LAF 16 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 F H5C1 H5C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 H1 CONECT F 1 C5 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 OH1 END HET LAF 16 HETNAM LAF 5-FLUOROLEVULINIC ACID FORMUL LAF C5 H7 F1 O3 RESIDUE LAG 67 CONECT CA1 3 NA1 CA2 NA5 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 H8 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 H7 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 CA6 H1 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB2 2 CB2 H6 CONECT OB3 2 CB3 H5 CONECT OB4 2 CB4 CD1 CONECT OB5 2 CB1 CB5 CONECT OB6 2 CB6 HB6 CONECT CD1 4 OB4 CD2 OD5 HD1 CONECT CD2 4 CD1 CD3 OD2 HD2 CONECT CD3 4 CD2 CD4 OD3 HD3 CONECT CD4 4 CD3 CD5 OD4 HD4 CONECT CD5 4 CD4 CD6 OD5 HD5 CONECT CD6 4 CD5 OD6 HD61 HD62 CONECT OD2 2 CD2 H4 CONECT OD3 2 CD3 H3 CONECT OD4 2 CD4 H2 CONECT OD5 2 CD1 CD5 CONECT OD6 2 CD6 HD6 CONECT HA7 1 OA7 CONECT HA2 1 CA2 CONECT H8 1 OA2 CONECT HA3 1 CA3 CONECT H7 1 OA3 CONECT HA4 1 CA4 CONECT H1 1 CA5 CONECT HA5 1 NA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA6 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT H6 1 OB2 CONECT H5 1 OB3 CONECT HB6 1 OB6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT H4 1 OD2 CONECT H3 1 OD3 CONECT H2 1 OD4 CONECT HD6 1 OD6 END HET LAG 67 HETSYN LAG MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM HETNAM LAG MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6 HETNAM 2 LAG -HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME FORMUL LAG C18 H32 N2 O15 RESIDUE LAI 20 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C4 H2 H2A CONECT C4 4 C2 C6 O14 H4 CONECT C6 4 C4 C8 O16 H6 CONECT C8 4 C6 C10 O18 H8 CONECT C10 3 C8 O20 H10 CONECT O14 2 C4 HO14 CONECT O16 2 C6 HO16 CONECT O18 2 C8 HO18 CONECT O20 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO14 1 O14 CONECT HO16 1 O16 CONECT HO18 1 O18 END HET LAI 20 HETNAM LAI L-arabinose FORMUL LAI C5 H10 O5 RESIDUE LAK 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H7 CONECT O1 2 C1 C6' CONECT O2 2 C2 H8 CONECT O3 2 C3 H9 CONECT O4 2 C4 H10 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT C1' 4 C2' O1' O5' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT C3' 4 C2' C4' O3' H14 CONECT C4' 4 C3' C5' O4' H15 CONECT C5' 4 C4' C6' O5' H16 CONECT C6' 4 O1 C5' H17 H18 CONECT O1' 2 C1' H19 CONECT O2' 2 C2' H20 CONECT O3' 2 C3' H21 CONECT O4' 2 C4' H22 CONECT O5' 2 C1' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O2 CONECT H9 1 O3 CONECT H10 1 O4 CONECT H11 1 O6 CONECT H12 1 C1' CONECT H13 1 C2' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C6' CONECT H18 1 C6' CONECT H19 1 O1' CONECT H20 1 O2' CONECT H21 1 O3' CONECT H22 1 O4' END HET LAK 45 HETSYN LAK ALLOLACTOSE HETNAM LAK BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE FORMUL LAK C12 H22 O11 RESIDUE LAL 19 CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA CH1 CH2 CONECT CA 4 CB C N HA CONECT CH1 4 N HH11 HH12 HH13 CONECT CH2 4 N HH21 HH22 HH23 CONECT OXT 2 C HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET LAL 19 HETNAM LAL N,N-DIMETHYL-L-ALANINE FORMUL LAL C5 H11 N1 O2 RESIDUE LAM 78 CONECT C1 4 C2 O5 S3A H11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO61 CONECT C1A 4 C2A O1A O5A H1A1 CONECT C2A 4 C1A C3A O2A H2A1 CONECT C3A 4 C2A C4A S3A H3A1 CONECT C4A 4 C3A C5A O4A H4A1 CONECT C5A 4 C4A C6A O5A H5A1 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C3B CONECT O2A 2 C2A HA21 CONECT O4A 2 C4A HA41 CONECT S3A 2 C1 C3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HA61 CONECT C1B 4 C2B O1B O5B H1B1 CONECT C2B 4 C1B C3B O2B H2B1 CONECT C3B 4 O1A C2B C4B H3B1 CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B O5B H5B1 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C1' CONECT O2B 2 C2B HB21 CONECT O4B 2 C4B HB41 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HB61 CONECT C1' 3 O1B C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5'1 CONECT C6' 3 C1' C5' H6'1 CONECT N4' 3 C4' O'5 O'6 CONECT O'5 1 N4' CONECT O'6 1 N4' CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO61 1 O6 CONECT H1A1 1 C1A CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT H4A1 1 C4A CONECT H5A1 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HA21 1 O2A CONECT HA41 1 O4A CONECT HA61 1 O6A CONECT H1B1 1 C1B CONECT H2B1 1 C2B CONECT H3B1 1 C3B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HB21 1 O2B CONECT HB41 1 O4B CONECT HB61 1 O6B CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H5'1 1 C5' CONECT H6'1 1 C6' END HET LAM 78 HETSYN LAM 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE HETNAM LAM 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO- HETNAM 2 LAM BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE FORMUL LAM C24 H35 N1 O17 S1 RESIDUE LAN 81 CONECT C6 3 C5 C24 C7 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 C25 C1 H3 CONECT C25 4 C3 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 O29 C30 H28 CONECT O29 2 C28 H29 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C1 H311 H312 CONECT C1 4 C3 C31 C2 C24 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C24 3 C6 C1 C23 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C10 H221 H222 CONECT C10 4 C22 C11 C7 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C7 4 C6 C10 C8 C9 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 4 C7 C21 H9C1 H9C2 CONECT C21 4 C9 C12 H211 H212 CONECT C12 4 C10 C21 C13 H12 CONECT C13 4 C12 C20 C14 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET LAN 81 HETNAM LAN LANOSTEROL FORMUL LAN C30 H50 O1 RESIDUE LAP 72 CONECT O1 2 C1 C13 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 O1 C14 H131 H132 CONECT C14 4 C13 C15 O3 H14 CONECT C15 4 C14 O4 H151 H152 CONECT C16 4 C17 O6 H161 H162 CONECT C17 4 C16 N8 H171 H172 CONECT C18 4 N8 H181 H182 H183 CONECT C19 4 N8 H191 H192 H193 CONECT C20 4 N8 H201 H202 H203 CONECT O3 2 C14 HO3 CONECT O4 2 C15 P9 CONECT O5 1 P9 CONECT O6 2 C16 P9 CONECT O7 2 P9 HO7 CONECT N8 4 C17 C18 C19 C20 CONECT P9 4 O4 O5 O6 O7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 xxCONECT HO7 1 O7 END HET LAP 72 HETSYN LAP L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL HETNAM LAP [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONAT HETNAM 2 LAP E-OXY)-ETHYL]-TRIMETHYLAMMONIUM FORMUL LAP C20 H43 N1 O7 P1 1+ RESIDUE LAQ 60 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P C10 CONECT C10 3 O3P C11 O10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 S15 C16 H15 CONECT S15 2 C15 S17 CONECT S17 2 S15 C17 CONECT C17 4 S17 C16 H171 H172 CONECT C16 4 C15 C17 H161 H162 CONECT O10 1 C10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HO2P 1 O2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET LAQ 60 HETSYN LAQ LIPOYL-AMP HETNAM LAQ 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(H HETNAM 2 LAQ YDROXY)PHOSPHORYL]ADENOSINE FORMUL LAQ C18 H26 N5 O8 P1 S2 RESIDUE LAR 60 CONECT S1 2 C19 C20 CONECT N1 3 C18 C20 HN1 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT O3 2 C13 C17 CONECT O4 2 C17 HO4 CONECT O5 1 C20 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C21 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 C22 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O3 C12 C14 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 O2 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 O3 O4 C16 C18 CONECT C18 4 N1 C17 C19 H181 CONECT C19 4 S1 C18 H191 H192 CONECT C20 3 S1 N1 O5 CONECT C21 4 C3 H211 H212 H213 CONECT C22 4 C10 H221 H222 H223 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LAR 60 HETSYN LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-DIOXABICYCLO[13. HETSYN 2 LAR 3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-THIAZOLIDINONE HETNAM LAR LATRUNCULIN A FORMUL LAR C22 H31 N1 O5 S1 RESIDUE LAS 49 CONECT C18 3 O19 C9 S1 CONECT O19 1 C18 CONECT C9 4 C18 C10 N8 C3 CONECT C10 4 C9 C11 O17 H10 CONECT C11 4 C10 C16 C12 H11 CONECT C16 4 C11 H16 H16A H16B CONECT C12 4 C11 H12 H12A H12B CONECT O17 2 C10 HO17 CONECT N8 3 C9 C6 HN8 CONECT C6 3 N8 O7 C5 CONECT O7 1 C6 CONECT C5 4 C6 C20 C3 H5 CONECT C20 4 C5 H20 H20A H20B CONECT C3 4 C9 C5 O2 H3 CONECT O2 2 C3 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO17 1 O17 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT S1 2 C18 C111 CONECT C111 4 S1 C121 H181 H19 CONECT C121 4C111 C13 N2 H201 CONECT C13 3C121 O5 O6 CONECT O5 1 C13 CONECT O6 2 C13 H21 CONECT N2 3C121 C14 H22 CONECT C14 3 N2 C15 O71 CONECT C15 4 C14 H23 H24 H25 CONECT O71 1 C14 CONECT H181 1C111 CONECT H19 1C111 CONECT H201 1C121 CONECT H21 1 O6 CONECT H22 1 N2 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C15 END HET LAS 49 HETSYN LAS LACTACYSTIN HETNAM LAS N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-m HETNAM 2 LAS ethylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cys HETNAM 3 LAS teine FORMUL LAS C15 H24 N2 O7 S1 RESIDUE LAT 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET LAT 45 HETNAM LAT BETA-LACTOSE FORMUL LAT C12 H22 O11 RESIDUE LAU 38 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET LAU 38 HETNAM LAU DODECANOIC ACID FORMUL LAU C12 H24 O2 RESIDUE LAV 39 CONECT C 4 N1 CA H HA CONECT N 3 CA HN HNA CONECT O 1 C1 CONECT C1 3 O C3 OXT CONECT N1 3 C C3 HN1 CONECT C2 4 C3 CG1 CG2 H2 CONECT C3 4 C1 N1 C2 H3 CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT CG1 4 C2 HG1 HG1A HG1B CONECT CG2 4 C2 HG2 HG2A HG2B CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT OXT 2 C1 HXT CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET LAV 39 HETNAM LAV N-[(2S)-2-amino-4-methylpentyl]-L-valine FORMUL LAV C11 H24 N2 O2 RESIDUE LAX 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET LAX 56 HETSYN LAX DIHOMO-GAMMA-LINOLENIC ACID HETNAM LAX EICOSA-8,11,14-TRIENOIC ACID FORMUL LAX C20 H34 O2 RESIDUE LAZ 23 CONECT O7 1 C7 CONECT C7 3 O7 N8 C6 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 H9C1 H9C2 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 CL3 C2 CONECT CL3 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H8 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET LAZ 23 HETSYN LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE HETNAM LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE FORMUL LAZ C9 H10 Cl1 N1 O2 RESIDUE LB2 45 CONECT O1D 2 C1D HO1D CONECT C1D 4 O1D C2D O5D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT O5D 2 C1D C5D CONECT C5D 4 O5D C6D C4D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D HO4D CONECT C3D 4 C2D C4D O3D H3D CONECT O3D 2 C3D C1E CONECT C1E 4 O3D C2E O5E H1E CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT O5E 2 C1E C5E CONECT C5E 4 C4E O5E C6E H5E CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT HO1D 1 O1D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H3D 1 C3D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E END HET LB2 45 HETSYN LB2 Laminaribiose HETNAM LB2 3-O-beta-D-glucopyranosyl-beta-D-glucopyranose FORMUL LB2 C12 H22 O11 RESIDUE LBF 87 CONECT O6 2 C24 H1 CONECT C24 3 O6 O5 C23 CONECT O5 1 C24 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C33 C21 CONECT C33 4 C22 H3 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C32 C19 H8 CONECT C32 4 C20 H9 H10 H11 CONECT C19 4 C20 O4 C18 H12 CONECT O4 2 C19 H13 CONECT C18 4 C19 C31 C17 H14 CONECT C31 4 C18 H15 H16 H17 CONECT C17 3 C18 O3 C16 CONECT O3 1 C17 CONECT C16 4 C17 C30 C15 H18 CONECT C30 4 C16 H19 H20 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C29 C13 CONECT C29 4 C14 H23 H24 H25 CONECT C13 3 C14 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C11 4 C12 C10 H28 H29 CONECT C10 4 C11 C28 C9 H30 CONECT C28 4 C10 H31 H32 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C26 C7 CONECT C26 4 C8 C27 H35 H36 CONECT C27 4 C26 H37 H38 H39 CONECT C7 3 C8 C6 H40 CONECT C6 3 C7 C5 H41 CONECT C5 4 C6 O2 C4 H42 CONECT O2 2 C5 C1 CONECT C4 4 C5 C25 C3 H43 CONECT C25 4 C4 H44 H45 H46 CONECT C3 3 C4 C2 H47 CONECT C2 3 C3 C1 H49 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT H1 1 O6 CONECT H2 1 C23 CONECT H3 1 C33 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C32 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C19 CONECT H13 1 O4 CONECT H14 1 C18 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C16 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C15 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C13 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C10 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 C9 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C7 CONECT H41 1 C6 CONECT H42 1 C5 CONECT H43 1 C4 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C3 CONECT H49 1 C2 END HET LBF 87 HETNAM LBF Leptomycin B FORMUL LBF C33 H48 O6 RESIDUE LBP 37 CONECT N 3 CA HN HNA CONECT P 4 NS OP1 OP2 OP3 CONECT S 4 CD CG NS OS CONECT C1 3 O1 CA O1T CONECT O1 2 C1 HO1 CONECT CA 4 N C1 CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 S CE HD HDA CONECT CE 4 CD CF HE HEA CONECT CF 4 CE C18 HF HFA CONECT CG 4 S CB HG HGA CONECT NS 2 P S CONECT OS 1 S CONECT C18 4 CF H18 H18A H18B CONECT O1T 1 C1 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HF 1 CF CONECT HFA 1 CF CONECT HG 1 CG CONECT HGA 1 CG CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 END HET LBP 37 HETNAM LBP (2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butano HETNAM 2 LBP ic acid FORMUL LBP C8 H19 N2 O6 P1 S1 RESIDUE LBS 45 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H5 H6 CONECT O1 2 C1 H7 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H8 H9 CONECT C5' 4 C6' O5' C4' H10 CONECT O5' 2 C5' C2' CONECT C2' 4 O5' O2' C1' C3' CONECT O2' 2 C2' H11 CONECT C1' 4 C2' O1' H12 H13 CONECT O1' 2 C1' H14 CONECT C3' 4 C2' O3' C4' H15 CONECT O3' 2 C3' H16 CONECT C4' 4 C5' C3' O4' H17 CONECT O4' 2 C4' H18 CONECT C3 4 C2 O3 C4 H19 CONECT O3 2 C3 H20 CONECT C4 4 C5 C3 O4 H21 CONECT O4 2 C4 H22 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 O1 CONECT H8 1 C6' CONECT H9 1 C6' CONECT H10 1 C5' CONECT H11 1 O2' CONECT H12 1 C1' CONECT H13 1 C1' CONECT H14 1 O1' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C4' CONECT H18 1 O4' CONECT H19 1 C3 CONECT H20 1 O3 CONECT H21 1 C4 CONECT H22 1 O4 END HET LBS 45 HETNAM LBS 6-O-beta-D-fructofuranosyl-beta-D-fructofuranose FORMUL LBS C12 H22 O11 RESIDUE LBT 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HD CONECT O2' 2 C2' HE CONECT O3' 2 C3' HF CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HD 1 O1' CONECT HE 1 O2' CONECT HF 1 O3' CONECT H6' 1 O6' END HET LBT 45 HETNAM LBT ALPHA-LACTOSE FORMUL LBT C12 H22 O11 RESIDUE LBV 80 CONECT C1A 3 C2A N_A O_A CONECT C1B 3 C2B CHB N_B CONECT O1B 1 CGB CONECT C1C 3 C2C CHC N_C CONECT O1C 2 CGC HO1C CONECT C1D 3 C2D CHD N_D CONECT C2A 4 C1A C3A CMA H2A CONECT C2B 3 C1B C3B CMB CONECT O2B 2 CGB HO2B CONECT C2C 3 C1C C3C CAC CONECT O2C 1 CGC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CAA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CMC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB N_A CONECT C4B 3 C3B CHC N_B CONECT C4C 3 C3C CHD N_C CONECT C4D 3 C3D N_D O_D CONECT CAA 3 C3A CBA HAA1 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CAD 3 C3D CBD HAD1 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CBD 3 CAD HBD1 HBD2 CONECT CGB 3 O1B O2B CBB CONECT CGC 3 O1C O2C CBC CONECT CHB 3 C1B C4A HHB1 CONECT CHC 3 C1C C4B HHC1 CONECT CHD 3 C1D C4C HHD1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT N_A 3 C1A C4A HAD CONECT O_A 1 C1A CONECT N_B 3 C1B C4B HAE CONECT N_C 3 C1C C4C HAF CONECT N_D 3 C1D C4D HAG CONECT O_D 1 C4D CONECT HO1C 1 O1C CONECT H2A 1 C2A CONECT HO2B 1 O2B CONECT HAA1 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB1 1 CHB CONECT HHC1 1 CHC CONECT HHD1 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 N_A CONECT HAE 1 N_B CONECT HAF 1 N_C CONECT HAG 1 N_D END HET LBV 80 HETSYN LBV 2(R),3(E)- PHYTOCHROMOBILIN HETNAM LBV 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methy HETNAM 2 LBV l-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyr HETNAM 3 LBV rol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4 HETNAM 4 LBV -methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4- HETNAM 5 LBV methyl-1H-pyrrol-3-yl]propanoic acid FORMUL LBV C33 H37 N4 O6 1+ RESIDUE LBW 80 CONECT C1A 3 C2A N_A O_A CONECT C1B 3 C2B CHB N_B CONECT O1B 1 CGB CONECT C1C 3 C2C CHC N_C CONECT O1C 2 CGC HO1C CONECT C1D 3 C2D CHD N_D CONECT C2A 4 C1A C3A CMA H2A CONECT C2B 3 C1B C3B CMB CONECT O2B 2 CGB HO2B CONECT C2C 3 C1C C3C CAC CONECT O2C 1 CGC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CAA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CMC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB N_A CONECT C4B 3 C3B CHC N_B CONECT C4C 3 C3C CHD N_C CONECT C4D 3 C3D N_D O_D CONECT CAA 3 C3A CBA HAA1 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CAD 3 C3D CBD HAD1 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CBD 3 CAD HBD1 HBD2 CONECT CGB 3 O1B O2B CBB CONECT CGC 3 O1C O2C CBC CONECT CHB 3 C1B C4A HHB1 CONECT CHC 3 C1C C4B HHC1 CONECT CHD 3 C1D C4C HHD1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT N_A 3 C1A C4A HAD CONECT O_A 1 C1A CONECT N_B 3 C1B C4B HAE CONECT N_C 3 C1C C4C HAF CONECT N_D 3 C1D C4D HAG CONECT O_D 1 C4D CONECT HO2B 1 O2B CONECT H2A 1 C2A CONECT HO1C 1 O1C CONECT HAA1 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB1 1 CHB CONECT HHC1 1 CHC CONECT HHD1 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 N_A CONECT HAE 1 N_B CONECT HAF 1 N_C CONECT HAG 1 N_D END HET LBW 80 HETNAM LBW 3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-p HETNAM 2 LBW yrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-met HETNAM 3 LBW hyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-et HETNAM 4 LBW hylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene] HETNAM 5 LBW methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL LBW C33 H37 N4 O6 1+ RESIDUE LBY 39 CONECT C1 4 CT H11 H12 H13 CONECT CT 4 C1 C2 C3 O2 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT O2 2 CT CZ CONECT CZ 3 O2 O1 NZ CONECT O1 1 CZ CONECT NZ 3 CZ CE HZ1 CONECT CE 4 NZ CD HE2 HE3 CONECT CD 4 CE CG HD2 HD3 CONECT CG 4 CD CB HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HZ1 1 NZ CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD2 1 CD CONECT HD3 1 CD CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET LBY 39 HETNAM LBY N~6~-(tert-butoxycarbonyl)-L-lysine FORMUL LBY C11 H22 N2 O4 RESIDUE LC 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET LC 35 HETNAM LC L-CYTIDINE-5'-MONOPHOSPHATE FORMUL LC C9 H14 N3 O8 P1 RESIDUE LC0 57 CONECT C4 3 C6 C15 H4 CONECT C5 3 C7 C15 H5 CONECT C6 3 C4 C16 H6 CONECT C7 3 C5 C16 H7 CONECT C8 3 C17 C18 H8 CONECT C10 3 C20 N25 H10 CONECT C13 4 C15 O32 H13 H13A CONECT C15 3 C4 C5 C13 CONECT C17 3 C8 C14 N25 CONECT C20 3 C10 C18 O32 CONECT C21 3 C11 C19 N28 CONECT C22 3 C23 N24 N26 CONECT C1 4 N29 H1 H1A H1B CONECT C2 4 O30 H2 H2A H2B CONECT C3 4 O31 H3 H3A H3B CONECT C9 3 C19 N27 H9 CONECT C11 3 C21 N26 H11 CONECT C12 3 C19 N29 H12 CONECT C14 4 C17 O33 H14 H14A CONECT C16 3 C6 C7 O30 CONECT C18 3 C8 C20 O31 CONECT C19 3 C21 C9 C12 CONECT C23 3 C22 N28 O33 CONECT N24 3 C22 HN24 HN2A CONECT N25 2 C10 C17 CONECT N26 2 C22 C11 CONECT N27 2 C9 N29 CONECT N28 2 C21 C23 CONECT N29 3 C1 C12 N27 CONECT O30 2 C2 C16 CONECT O31 2 C3 C18 CONECT O32 2 C13 C20 CONECT O33 2 C14 C23 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET LC0 57 HETNAM LC0 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}meth HETNAM 2 LC0 oxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine FORMUL LC0 C23 H24 N6 O4 RESIDUE LC1 26 CONECT CAH 3 SAI CAP HAH CONECT SAI 2 CAH CAR CONECT CAR 3 SAI NAQ HAR CONECT NAQ 2 CAR CAP CONECT CAP 3 CAH NAQ CAO CONECT CAO 3 CAP NAN NAG CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAD HAK CONECT CAD 3 CAK SAC CAE CONECT SAC 4 CAD OAA OAJ NAB CONECT OAA 1 SAC CONECT OAJ 1 SAC CONECT NAB 3 SAC HNAB HNAA CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAM CAE NAG CONECT NAG 2 CAO CAF CONECT HAH 1 CAH CONECT HAR 1 CAR CONECT HNAN 1 NAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAE 1 CAE END HET LC1 26 HETNAM LC1 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide FORMUL LC1 C10 H8 N4 O2 S2 RESIDUE LC2 66 CONECT C1 3 O1 O2 C12 CONECT N1 3 C16 C23 HN1 CONECT O1 2 C1 C8 CONECT C2 3 C3 C31 H2 CONECT O2 1 C1 CONECT C3 3 C2 C4 C13 CONECT O3 2 C30 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 C6 HO4 CONECT C5 3 C4 C6 H5 CONECT O5 1 C10 CONECT C6 4 O4 C5 C7 H6 CONECT O6 1 C16 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C17 CONECT C8 4 O1 C7 C9 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 O5 C9 C12 CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 C1 C10 C15 C23 CONECT C13 4 C3 H13 H13A H13B CONECT C14 4 C27 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT C16 3 N1 O6 C17 CONECT C17 3 O7 C16 C18 CONECT C18 4 C17 H18 H18A H18B CONECT C23 4 N1 C12 C26 H23 CONECT C26 3 C23 C27 H26 CONECT C27 3 C14 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 4 O3 C29 C31 H30 CONECT C31 4 C2 C30 H31 H31A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET LC2 66 HETSYN LC2 Lankacidin C HETNAM LC2 N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1 HETNAM 2 LC2 ,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]n HETNAM 3 LC2 onadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide FORMUL LC2 C25 H33 N1 O7 RESIDUE LC3 57 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 H1 CONECT C3 3 C1 C6 H2 CONECT C4 3 C1 O7 O8 CONECT C5 3 C2 C9 H3 CONECT C6 3 C3 C9 H4 CONECT O7 1 C4 CONECT O8 2 C4 H5 CONECT C9 3 C5 C6 C12 CONECT C10 3 C11 C15 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C9 C11 N13 CONECT N13 3 C12 C14 N16 CONECT C14 3 N13 C15 C18 CONECT C15 3 C10 C14 H8 CONECT N16 2 N13 C17 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C20 CONECT C19 3 C17 O24 O25 CONECT C20 4 C18 C21 H9 H10 CONECT C21 4 C20 C22 H11 H12 CONECT C22 4 C21 O23 H13 H14 CONECT O23 2 C22 C26 CONECT O24 1 C19 CONECT O25 2 C19 H15 CONECT C26 3 O23 C27 C31 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C28 C30 H18 CONECT C30 3 C29 C31 C32 CONECT C31 3 C26 C30 C35 CONECT C32 3 C30 C33 H19 CONECT C33 3 C32 C34 H20 CONECT C34 3 C33 C35 H21 CONECT C35 3 C31 C34 H22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 O8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C15 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 O25 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C35 END HET LC3 57 HETNAM LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyr HETNAM 2 LC3 azolo[1,5-a]pyridine-2-carboxylic acid FORMUL LC3 C28 H22 N2 O5 RESIDUE LC4 45 CONECT O1 1 C2 CONECT C2 3 O1 O17 C3 CONECT O17 2 C2 HO17 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C18 H7 H7A CONECT C18 4 C7 C19 H18 H18A CONECT C19 4 C18 C8 H19 H19A CONECT C8 4 C19 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N12 N15 H16 CONECT HO17 1 O17 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 END HET LC4 45 HETNAM LC4 12-(1H-imidazol-1-yl)dodecanoic acid FORMUL LC4 C15 H26 N2 O2 RESIDUE LC6 109 CONECT C1 3 C4 C5 H1 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C8 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C1 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C2 C19 H7 CONECT C8 3 C3 C20 H8 CONECT C9 3 C6 C19 H9 CONECT C10 3 C11 C21 H10 CONECT C11 3 C10 C22 H11 CONECT C12 3 C16 C25 H12 CONECT C13 3 C6 C27 H13 CONECT C14 3 C4 C28 H14 CONECT C15 3 C5 C28 H15 CONECT C16 3 C12 C29 H16 CONECT C17 3 C22 C23 H17 CONECT C18 3 C26 C29 H18 CONECT C19 3 C7 C9 C20 CONECT C20 3 C8 C19 C27 CONECT C21 3 C10 C23 C35 CONECT C22 3 C11 C17 C36 CONECT C23 3 C17 C21 C38 CONECT C24 3 C30 C31 C41 CONECT C25 3 C12 C26 N50 CONECT C26 3 C18 C25 N53 CONECT C27 3 C13 C20 O61 CONECT C28 3 C14 C15 S62 CONECT C29 3 C16 C18 S63 CONECT C30 3 C24 C32 N49 CONECT C31 3 C24 C37 N48 CONECT C32 3 C30 C33 H19 CONECT C33 3 C32 C34 H20 CONECT C34 3 C33 C35 H21 CONECT C35 3 C21 C34 N49 CONECT C36 3 C22 N51 O55 CONECT C37 3 C31 O56 O60 CONECT C38 4 C23 H22 H23 H24 CONECT C39 4 N52 H25 H26 H27 CONECT C40 4 N52 H28 H29 H30 CONECT C41 4 C24 C42 H31 H32 CONECT C42 4 C41 C45 H33 H34 CONECT C43 4 C44 C47 H35 H36 CONECT C44 4 C43 N52 H37 H38 CONECT C45 4 C42 O61 H39 H40 CONECT C46 4 C47 S62 H41 H42 CONECT C47 4 C43 C46 N50 H43 CONECT N48 2 C31 N49 CONECT N49 3 C30 C35 N48 CONECT N50 3 C25 C47 H44 CONECT N51 3 C36 S63 H45 CONECT N52 3 C39 C40 C44 CONECT N53 3 C26 O54 O57 CONECT O54 1 N53 CONECT O55 1 C36 CONECT O56 2 C37 H47 CONECT O57 1 N53 CONECT O58 1 S63 CONECT O59 1 S63 CONECT O60 1 C37 CONECT O61 2 C27 C45 CONECT S62 2 C28 C46 CONECT S63 4 C29 N51 O58 O59 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C38 CONECT H23 1 C38 CONECT H24 1 C38 CONECT H25 1 C39 CONECT H26 1 C39 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C40 CONECT H30 1 C40 CONECT H31 1 C41 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H43 1 C47 CONECT H44 1 N50 CONECT H45 1 N51 CONECT H47 1 O56 END HET LC6 109 HETNAM LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)bu HETNAM 2 LC6 tan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-met HETNAM 3 LC6 hylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5 HETNAM 4 LC6 -a]pyridine-2-carboxylic acid FORMUL LC6 C47 H46 N6 O8 S2 RESIDUE LCA 38 CONECT P 4 O1P O5' O2P OXT CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N6 N1 CONECT C2' 4 C3' C1' O2' H2'1 CONECT N6 3 C6 H61 H62 CONECT C4' 4 C5' C3' C6' O4' CONECT C1' 4 N9 C2' O4' H1' CONECT C2 3 N1 N3 H2 CONECT N1 2 C6 C2 CONECT O4' 2 C4' C1' CONECT O2P 1 P CONECT N3 2 C4 C2 CONECT O3' 2 C3' HB CONECT OXT 2 P HA CONECT O2' 2 C6' C2' xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HB 1 O3' CONECT HA 1 OXT END HET LCA 38 HETNAM LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYC HETNAM 2 LCA LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCA C11 H14 N5 O7 P1 RESIDUE LCC 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT P 4 O5' O1P O2P OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT OXT 2 P HXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H3T 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' xxCONECT H1P 1 O1P xxCONECT HXT 1 OXT END HET LCC 39 HETNAM LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D HETNAM 2 LCC IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCC C11 H16 N3 O8 P1 RESIDUE LCE 23 CONECT CAA 4 OAK HAA HAAA HAAB CONECT OAD 2 CAN H8 CONECT OAE 1 CAN CONECT OAF 1 CAU CONECT CLAG 1 CAT CONECT CLAH 1 CAT CONECT OAK 2 CAA CAP CONECT SAM 2 CAP CAQ CONECT CAN 3 OAD OAE CAR CONECT CAP 4 OAK SAM CAR HAP CONECT CAQ 4 SAM CAS CAT HAQ CONECT CAR 4 CAN CAP CAS HAR CONECT CAS 4 CAQ CAR CAU HAS CONECT CAT 4CLAG CLAH CAQ CAU CONECT CAU 3 OAF CAS CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT H8 1 OAD END HET LCE 23 HETSYN LCE (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicycl HETSYN 2 LCE o[3.2.0]heptane-4-carboxylic acid HETNAM LCE (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2. HETNAM 2 LCE 0]heptan-6-one-4-carboxylic acid FORMUL LCE C8 H8 Cl2 O4 S1 RESIDUE LCF 49 CONECT C1 3 C7 N C8 CONECT C2 4 C3 N H21 H22A CONECT C3 4 C2 C4 C10 C11 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 C12 CONECT C7 3 C1 C6 C18 CONECT N 3 C1 C2 C5 CONECT C8 4 C1 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 4 C3 H101 H102 H103 CONECT C11 4 C3 H111 H112 H113 CONECT C12 3 C6 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C7 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT CL1 1 C21 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET LCF 49 HETSYN LCF LICOFELONE HETNAM LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1 HETNAM 2 LCF H-PYRROLIZIN-5-YL]ACETIC ACID FORMUL LCF C23 H22 Cl1 N1 O2 RESIDUE LCG 39 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT C2' 4 C3' C1' O2' H2' CONECT O6 1 C6 CONECT C4' 4 C5' C3' C6' O4' CONECT C1' 4 N9 C2' O4' H1' CONECT C2 3 N1 N2 N3 CONECT N1 3 C6 C2 H1 CONECT O4' 2 C4' C1' CONECT OP2 2 P HOP2 CONECT N2 3 C2 H21 H22 CONECT N3 2 C4 C2 CONECT O2' 2 C6' C2' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H1 1 N1 xxCONECT HOP2 1 OP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET LCG 39 HETNAM LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYC HETNAM 2 LCG LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCG C11 H14 N5 O8 P1 RESIDUE LCH 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' HA CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT P 4 O5' O1P O2P OXT CONECT O1P 1 P CONECT O2P 2 P HO1 CONECT OXT 2 P HXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT HA 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' xxCONECT HXT 1 OXT xxCONECT HO1 1 O2P END HET LCH 39 HETNAM LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D HETNAM 2 LCH IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCH C11 H16 N3 O8 P1 RESIDUE LCK 34 CONECT OXT 2 C H17 CONECT O2 1 C4 CONECT C4 3 O2 O1 C3 CONECT O1 2 C4 H18 CONECT C3 4 C4 C2 H3 H3A CONECT C2 3 C3 C1 NZ CONECT C1 4 C2 H1 H1A H1B CONECT NZ 2 C2 CE CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 OXT CA O CONECT O 1 C CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H17 1 OXT CONECT H18 1 O1 END HET LCK 34 HETNAM LCK (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine FORMUL LCK C10 H18 N2 O4 RESIDUE LCL 32 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H4 H5 CONECT O4 2 C4 H6 CONECT C5 4 C3 O5 C6 H7 CONECT O5 2 C5 H8 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H13 CONECT C11 3 C6 C10 H14 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H13 1 C10 CONECT H14 1 C11 END HET LCL 32 HETSYN LCL L-Chloramphenicol HETNAM LCL 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl) HETNAM 2 LCL propan-2-yl]acetamide FORMUL LCL C11 H12 Cl2 N2 O5 RESIDUE LCM 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O26 CONECT C3 3 C2 C4 O25 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 O9 CONECT N8 3 C7 C10 HN8 CONECT O9 1 C7 CONECT C10 4 N8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 O23 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT O23 2 C18 HO23 CONECT O24 2 C19 HO24 CONECT O25 2 C3 HO25 CONECT O26 2 C2 HO26 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET LCM 46 HETSYN LCM 4-LICAM HETNAM LCM N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) FORMUL LCM C18 H20 N2 O6 RESIDUE LCN 21 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET LCN 21 HETNAM LCN 1,5-anhydro-D-arabino-hex-1-enitol FORMUL LCN C6 H10 O5 RESIDUE LCO 4 CONECT CL 3 O1 O2 O3 CONECT O1 1 CL CONECT O2 1 CL CONECT O3 1 CL END HET LCO 4 HETNAM LCO CHLORATE ION FORMUL LCO Cl1 O3 1- RESIDUE LCP 5 CONECT CL 4 O1 O2 O3 O4 CONECT O1 1 CL CONECT O2 1 CL CONECT O3 1 CL CONECT O4 1 CL END HET LCP 5 HETNAM LCP PERCHLORATE ION FORMUL LCP Cl1 O4 1- RESIDUE LCS 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 2 C4A CA CONECT CA 3 N C CB CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET LCS 36 HETNAM LCS [5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-yl HETNAM 2 LCS idene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosp HETNAM 3 LCS hate FORMUL LCS C11 H14 N3 O7 P1 RESIDUE LCX 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT CX 3 NZ OX1 OX2 CONECT OX1 2 CX HX1 CONECT OX2 1 CX CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HX1 1 OX1 END HET LCX 28 HETSYN LCX (5R)-5-AMINO-6-HYDROXYHEXYLCARBAMIC ACID HETNAM LCX CARBOXYLATED LYSINE FORMUL LCX C7 H16 N2 O3 RESIDUE LCY 15 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 C5 CONECT C4 3 C1 N1 O1 CONECT O1 1 C4 CONECT C5 4 N1 H5 H5A H5B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET LCY 15 HETNAM LCY 1-methylpyrrolidine-2,5-dione FORMUL LCY C5 H7 N1 O2 RESIDUE LCZ 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET LCZ 21 HETNAM LCZ (2S)-2-amino-4-methylpentanal FORMUL LCZ C6 H13 N1 O1 RESIDUE LD1 39 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 3 C8 N10 O11 CONECT N10 3 C2 C9 HN10 CONECT O11 1 C9 CONECT C12 3 C4 C13 N17 CONECT C13 4 C12 S14 C21 H13 CONECT S14 2 C13 C15 CONECT C15 3 S14 N16 N18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C12 N16 CONECT N18 2 C15 N19 CONECT N19 2 N18 C20 CONECT C20 3 N16 N19 H20 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET LD1 39 HETNAM LD1 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadi HETNAM 2 LD1 azin-6-yl]-2H-1,4-benzoxazin-3(4H)-one FORMUL LD1 C18 H13 N5 O2 S1 RESIDUE LD2 41 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 3 C8 N10 O11 CONECT N10 3 C2 C9 HN10 CONECT O11 1 C9 CONECT C12 3 C4 C13 N17 CONECT C13 4 C12 C21 H13 H13A CONECT S14 2 C15 HS14 CONECT C15 3 S14 N16 N18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C12 N16 CONECT N18 2 C15 N19 CONECT N19 2 N18 C20 CONECT C20 3 N16 N19 H20 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HS14 1 S14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET LD2 41 HETSYN LD2 6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenyle HETSYN 2 LD2 thanimidoyl]-2H-1,4-benzooxazin-3(4H)-one HETNAM LD2 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)et HETNAM 2 LD2 hanimidoyl]-2H-1,4-benzoxazin-3(4H)-one FORMUL LD2 C18 H15 N5 O2 S1 RESIDUE LDA 47 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 1 N1 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET LDA 47 HETNAM LDA LAURYL DIMETHYLAMINE-N-OXIDE FORMUL LDA C14 H31 N1 O1 RESIDUE LDC 29 CONECT O1 1 C2 CONECT C2 3 O1 N3 N2 CONECT N3 2 C2 C3 CONECT C3 3 N3 N4 C4 CONECT N4 3 C3 HN41 HN42 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N2 H5 CONECT N2 3 C2 C5 C8 CONECT C8 4 N2 C9 O4 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O3 C11 H10 CONECT O3 2 C10 HO3 CONECT C11 4 C10 O4 C12 H11 CONECT O4 2 C8 C11 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 END HET LDC 29 HETSYN LDC L-2'-DEOXYCYTIDINE HETNAM LDC 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMI HETNAM 2 LDC DIN-2(1H)-ONE FORMUL LDC C9 H13 N3 O4 RESIDUE LDE 41 CONECT C1 4 C2 CG H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 CG1 H7 H7A CONECT CD 3 OE1 OE2 CG1 CONECT CG 4 C1 CD1 CD2 HG CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CG1 4 C7 CD HG1 HG1A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HG 1 CG xxCONECT HO31 1 O31 CONECT HO61 1 O61 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HOE2 1 OE2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 END HET LDE 41 HETSYN LDE L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE HETNAM LDE (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosp HETNAM 2 LDE horyl]methyl}pentanedioic acid FORMUL LDE C11 H22 N1 O6 P1 RESIDUE LDH 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE CH HNZ CONECT CH 4 NZ C1 HH1 HH2 CONECT C1 4 CH H11 H12 H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ 1 NZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HXT 1 OXT END HET LDH 30 HETNAM LDH N~6~-ETHYL-L-LYSINE FORMUL LDH C8 H18 N2 O2 RESIDUE LDM 57 CONECT N1 4 O1 C1 CM1 CM2 CONECT O1 1 N1 CONECT C1 4 N1 C2 H1C1 H1C2 CONECT C3 4 C2 N2 H3C1 H3C2 CONECT C4 3 C5 N2 O2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C10 4 C11 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT N2 3 C3 C4 H2 CONECT C14 4 C15 C13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O2 1 C4 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C13 4 C12 C14 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 END HET LDM 57 HETSYN LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM HETNAM LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE FORMUL LDM C17 H36 N2 O2 RESIDUE LDN 53 CONECT CAA 3 CAB CAI HAA CONECT CAB 3 CAA CAJ HAB CONECT CAC 3 CAD NAR HAC CONECT CAD 3 CAC CAY HAD CONECT CAE 3 CAG CAV HAE CONECT CAF 3 CAH CAV HAF CONECT CAG 3 CAE CAX HAG CONECT CAH 3 CAF CAX HAH CONECT CAI 3 CAA CBA HAI CONECT CAJ 3 CAB CBB HAJ CONECT CAK 3 NAS CAW HAK CONECT CAL 3 NAT CAZ HAL CONECT CAM 3 CAW NBE HAM CONECT CAN 4 CAP NAU HAN HANA CONECT CAO 4 CAQ NAU HAO HAOA CONECT CAP 4 CAN NBD HAP HAPA CONECT CAQ 4 CAO NBD HAQ HAQA CONECT NAR 2 CAC CBA CONECT NAS 2 CAK CBC CONECT NAT 2 CAL NBE CONECT NAU 3 CAN CAO HNAU CONECT CAV 3 CAE CAF CAW CONECT CAW 3 CAK CAM CAV CONECT CAX 3 CAG CAH NBD CONECT CAY 3 CAD CAZ CBB CONECT CAZ 3 CAL CAY CBC CONECT CBA 3 CAI NAR CBB CONECT CBB 3 CAJ CAY CBA CONECT CBC 3 NAS CAZ NBE CONECT NBD 3 CAP CAQ CAX CONECT NBE 3 CAM NAT CBC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAU 1 NAU END HET LDN 53 HETNAM LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3 HETNAM 2 LDN -yl]quinoline FORMUL LDN C25 H22 N6 RESIDUE LDO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD OZ HE1 HE2 CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HOZ 1 OZ CONECT HXT 1 OXT END HET LDO 23 HETNAM LDO 6-HYDROXY-L-NORLEUCINE FORMUL LDO C6 H13 N1 O3 RESIDUE LDP 22 CONECT C7 4 C1 C8 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C4 3 C5 C3 O2 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT O2 2 C4 HO2 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 HN11 HN12 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET LDP 22 HETSYN LDP DOPAMINE HETNAM LDP L-DOPAMINE FORMUL LDP C8 H11 N1 O2 RESIDUE LDR 24 CONECT OAA 1 CAK CONECT CAB 3 CAD CAF HAB CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAB CAL HAF CONECT CAG 3 CAC CAM HAG CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAO HAI CONECT NAJ 3 CAK CAL HNAJ CONECT CAK 3 OAA NAJ CAM CONECT CAL 3 CAF NAJ CAN CONECT CAM 3 CAG CAK CAO CONECT CAN 3 CAH CAL CAO CONECT CAO 3 CAI CAM CAN CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAJ 1 NAJ END HET LDR 24 HETNAM LDR phenanthridin-6(5H)-one FORMUL LDR C13 H9 N1 O1 RESIDUE LDT 36 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 O15 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT BR8 1 C25 CONECT F9 1 C5 CONECT C11 3 C7 S16 N17 CONECT C13 4 N17 C24 H131 H132 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT S16 1 C11 CONECT N17 3 C11 C13 H17 CONECT C20 4 O15 C32 H201 H202 CONECT C24 3 C13 C26 C27 CONECT C25 3 BR8 C28 C29 CONECT C26 3 C24 C29 H26 CONECT C27 3 F14 C24 C28 CONECT C28 3 C25 C27 H28 CONECT C29 3 C25 C26 H29 CONECT C32 3 C20 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 O33 END HET LDT 36 HETSYN LDT [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHEN HETSYN 2 LDT OXY]-ACETIC ACID HETNAM LDT IDD594 FORMUL LDT C16 H12 Br1 F2 N1 O3 S1 RESIDUE LDY 20 CONECT C5 4 O5 C4 H5 H5A CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT O1 2 C1 HO1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET LDY 20 HETNAM LDY alpha-D-lyxopyranose FORMUL LDY C5 H10 O5 RESIDUE LDZ 75 CONECT C4 3 C5 C3 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 4 C3 O8 H6 H7 CONECT O8 2 C7 C9 CONECT C9 3 O8 O31 N10 CONECT O31 1 C9 CONECT N10 3 C9 C11 H8 CONECT C11 4 N10 C12 C30 H9 CONECT C12 3 C11 O32 N13 CONECT O32 1 C12 CONECT C30 4 C11 C31 H34 H35 CONECT C31 4 C30 C32 C33 H36 CONECT C32 4 C31 H37 H38 H39 CONECT C33 4 C31 H40 H41 H42 CONECT N13 3 C12 C14 H10 CONECT C14 4 N13 C15 C24 H11 CONECT C15 3 C14 O34 N16 CONECT O34 1 C15 CONECT C24 4 C14 C25 H25 H26 CONECT C25 4 C24 C26 C27 H27 CONECT C26 4 C25 H28 H29 H30 CONECT C27 4 C25 H31 H32 H33 CONECT N16 3 C15 C17 H12 CONECT C17 4 N16 C22 C18 H13 CONECT C22 3 C17 O33 H23 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 C21 H16 CONECT C20 4 C19 H17 H18 H19 CONECT C21 4 C19 H20 H21 H22 CONECT O33 1 C22 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N10 CONECT H9 1 C11 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 C32 CONECT H39 1 C32 CONECT H40 1 C33 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H10 1 N13 CONECT H11 1 C14 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H12 1 N16 CONECT H13 1 C17 CONECT H23 1 C22 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 END HET LDZ 75 HETNAM LDZ N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxo HETNAM 2 LDZ pentan-2-yl]-L-leucinamide FORMUL LDZ C26 H41 N3 O5 RESIDUE LE1 20 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA C9 C8 SG CONECT C9 4 CB H9 H9A H9B CONECT C8 4 CB H8 H8A H8B CONECT SG 2 CB HSG CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HSG 1 SG CONECT HXT 1 OXT END HET LE1 20 HETSYN LE1 L-LE1ICILLAMINE HETNAM LE1 3-sulfanyl-L-valine FORMUL LE1 C5 H11 N1 O2 S1 RESIDUE LE2 22 CONECT C 3 N S H10 CONECT N 3 C C1 H11 CONECT S 1 C CONECT C1 4 N C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C CONECT H11 1 N END HET LE2 22 HETSYN LE2 Phenylethyl isothiocyanate, bound form; N-(2-phenylethy HETSYN 2 LE2 l)thiocarbamyl group HETNAM LE2 N-(2-phenylethyl)thioformamide FORMUL LE2 C9 H11 N1 S1 RESIDUE LE3 23 CONECT C 3 N S H12 CONECT N 3 C C1 H13 CONECT S 1 C CONECT C1 4 N C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 S5 H4 H4A CONECT S5 3 C4 O5A C5B CONECT O5A 1 S5 CONECT C5B 4 S5 H5B H5BA H5BB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5BB 1 C5B CONECT H12 1 C CONECT H13 1 N END HET LE3 23 HETSYN LE3 L-Sulforaphane, bound form HETNAM LE3 N-{4-[(R)-methylsulfinyl]butyl}thioformamide FORMUL LE3 C6 H13 N1 O1 S2 RESIDUE LEA 17 CONECT C2 3 O2 C3 O1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT O1 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET LEA 17 HETSYN LEA VALERIC ACID HETNAM LEA PENTANOIC ACID FORMUL LEA C5 H10 O2 RESIDUE LEC 42 CONECT C8 4 C7 H8 H8A H8B CONECT C7 3 C8 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C1' CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N1' C5' CONECT N1' 3 C4' O2' O1' CONECT O2' 1 N1' CONECT O1' 1 N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET LEC 42 HETNAM LEC N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-( HETNAM 2 LEC 4-nitrophenoxy)oxan-3-yl]ethanamide FORMUL LEC C14 H18 N2 O8 RESIDUE LED 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 3 CG OE HD2 CONECT OE 1 CD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET LED 21 HETNAM LED (4R)-5-OXO-L-LEUCINE FORMUL LED C6 H11 N1 O3 RESIDUE LEE 55 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C7 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C1 CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 CA1 O1 N2 CONECT O1 1 C7 CONECT N2 3 C7 CA2 H3 CONECT CA2 4 N2 C8 HA2 HA3 CONECT C8 3 CA2 O2 OXT1 CONECT O2 1 C8 CONECT OXT1 2 C8 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1OXT1 END HET LEE 55 HETNAM LEE L-gamma-glutamyl-S-hexyl-L-cysteinylglycine FORMUL LEE C16 H29 N3 O6 S1 RESIDUE LEF 22 CONECT CD1 4 CG F1 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT F1 1 CD1 CONECT OXT 2 C HXT CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET LEF 22 HETNAM LEF (4S)-5-FLUORO-L-LEUCINE FORMUL LEF C6 H12 F1 N1 O2 RESIDUE LEG 36 CONECT C27 4 C24 H271 H272 H273 CONECT C24 4 C27 C21 H241 H242 CONECT C21 4 C24 C18 H211 H212 CONECT C18 4 C21 C15 H181 H182 CONECT C15 4 C18 C14 H151 H152 CONECT C14 4 C15 C1 H141 H142 CONECT C1 3 C14 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C11 CONECT C11 3 C4 O13 C12 CONECT O13 1 C11 CONECT C12 3 C11 C33 H12 CONECT C33 3 C12 H331 H332 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H331 1 C33 CONECT H332 1 C33 END HET LEG 36 HETNAM LEG 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE FORMUL LEG C15 H20 O1 RESIDUE LEH 64 CONECT O3 1 C7 CONECT C7 3 O3 N1 C8 CONECT N1 3 C7 C6 HN1 CONECT C6 4 N1 C5 C1 H6 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 C2 H4 CONECT C3 4 C4 H3 H3A H3B CONECT C2 4 C4 H2 H2A H2B CONECT C1 3 C6 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N2 H18 H18A CONECT N2 3 C18 C20 C19 CONECT C20 3 N2 C21 H20 CONECT C21 3 C20 N3 H21 CONECT N3 2 C21 C19 CONECT C19 3 N2 N3 H19 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 END HET LEH 64 HETNAM LEH N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine FORMUL LEH C21 H37 N3 O3 RESIDUE LEI 20 CONECT N 3 CA HN HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA C8 C9 SG CONECT C8 4 CB H8 H8A H8B CONECT C9 4 CB H9 H9A H9B CONECT SG 2 CB HSG CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HSG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LEI 20 HETSYN LEI D-PENICILLAMINE HETNAM LEI 3-sulfanyl-D-valine FORMUL LEI C5 H11 N1 O2 S1 RESIDUE LEM 24 CONECT O 1 C CONECT C 3 O CZ CA CONECT CZ 4 C HZ HZA HZB CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HZB 1 CZ CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 END HET LEM 24 HETSYN LEM Deoxy-methyl-leucine HETNAM LEM (3S)-3-amino-5-methylhexan-2-one FORMUL LEM C7 H15 N1 O1 RESIDUE LEN 19 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N END HET LEN 19 HETNAM LEN 3-METHYLBUTAN-1-AMINE FORMUL LEN C5 H13 N1 RESIDUE LEO 27 CONECT C2 4 C6 C7 H21 H22 CONECT C3 4 C5 C7 C8 O14 CONECT C4 4 C5 C6 H41 H42 CONECT C5 4 C3 C4 H51 H52 CONECT C6 4 C2 C4 C17 H6 CONECT C7 4 C2 C3 O14 H7 CONECT C8 4 C3 H81 H82 H83 CONECT O14 2 C3 C7 CONECT C17 3 C6 C21 C22 CONECT C21 3 C17 H211 H212 CONECT C22 4 C17 H221 H222 H223 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LEO 27 HETNAM LEO D-LIMONENE 1,2-EPOXIDE FORMUL LEO C10 H16 O1 RESIDUE LEP 28 CONECT C 3 N O CA CONECT N 3 C HN HNA CONECT O 1 C CONECT P 4 N1 O1 O2 O3 CONECT N1 3 P CA HN1 CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT CA 4 C N1 CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET LEP 28 HETSYN LEP P-Leu-NH2 HETNAM LEP N~2~-phosphono-L-leucinamide FORMUL LEP C6 H15 N2 O4 P1 RESIDUE LET 52 CONECT O7 1 C8 CONECT O4 2 C11 H4 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 3 O7 C9 C7 CONECT C7 4 C8 O6 H7C1 H7C2 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H5C1 H5C2 CONECT C4 3 C5 C3 NZ CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 O4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 O1 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET LET 52 HETSYN LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-P HETSYN 2 LET ROPYLIDENEAMINO]-HEXANOIC ACID HETNAM LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PRO HETNAM 2 LET PYLIDENE}-L-LYSINE FORMUL LET C16 H26 N2 O8 RESIDUE LEU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET LEU 22 HETNAM LEU LEUCINE FORMUL LEU C6 H13 N1 O2 RESIDUE LEW 45 CONECT C18 3 C17 C13 C9 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 C8 CONECT C8 3 C9 C7 N3 CONECT C7 3 C8 N1 H7 CONECT N3 2 C8 N2 CONECT N2 2 N3 N1 CONECT N1 3 C7 N2 C1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET LEW 45 HETNAM LEW 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-tria HETNAM 2 LEW zole FORMUL LEW C18 H19 N3 O5 RESIDUE LEX 25 CONECT C 3 O CA CAC CONECT N 3 CA HN H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CAC 4 C HAC OXT HACA CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HAC 1 CAC CONECT OXT 2 CAC HXT CONECT HACA 1 CAC CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HXT 1 OXT CONECT H2 1 N END HET LEX 25 HETNAM LEX (3S)-3-amino-1-hydroxy-5-methylhexan-2-one FORMUL LEX C7 H15 N1 O2 RESIDUE LF0 57 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 N1 C17 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 C16 CONECT C6 3 C1 C5 C13 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H1 CONECT C9 3 C8 C10 H2 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C12 C21 CONECT C12 3 C7 C11 H3 CONECT C13 3 C6 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C5 C15 H7 CONECT C17 4 C3 H8 H9 H10 CONECT C18 4 C2 C19 O22 H11 CONECT C19 3 C18 O20 O21 CONECT O20 2 C19 H12 CONECT O21 1 C19 CONECT O22 2 C18 C23 CONECT C23 4 O22 C24 C25 C26 CONECT C24 4 C23 H13 H14 H15 CONECT C25 4 C23 H16 H17 H18 CONECT C26 4 C23 H19 H20 H21 CONECT O27 2 C10 C4 CONECT C4 4 O27 C20 H22 H23 CONECT C20 4 C4 C21 H24 H25 CONECT C21 4 C11 C20 H26 H27 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 O20 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 END HET LF0 57 HETNAM LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-meth HETNAM 2 LF0 ylquinolin-3-yl]ethanoic acid FORMUL LF0 C25 H27 N1 O4 RESIDUE LF2 49 CONECT C1 3 C2 C6 BR1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C13 3 C3 C14 C27 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 C33 CONECT N16 2 C4 C15 CONECT BR1 1 C1 CONECT C18 4 C14 C19 O20 H4 CONECT C19 3 C18 O25 O26 CONECT O20 2 C18 C21 CONECT C21 4 O20 C22 C23 C24 CONECT C22 4 C21 H5 H6 H7 CONECT C23 4 C21 H8 H9 H10 CONECT C24 4 C21 H11 H12 H13 CONECT O25 1 C19 CONECT O26 2 C19 H14 CONECT C27 3 C13 C28 C32 CONECT C28 3 C27 C29 H15 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 CL1 CONECT C31 3 C30 C32 H17 CONECT C32 3 C27 C31 H18 CONECT C33 4 C15 H19 H20 H21 CONECT CL1 1 C30 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C18 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 O26 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C33 END HET LF2 49 HETNAM LF2 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl] HETNAM 2 LF2 (tert-butoxy)ethanoic acid FORMUL LF2 C22 H21 Br1 Cl1 N1 O3 RESIDUE LF7 47 CONECT O20 1 C14 CONECT C14 3 O20 N15 C13 CONECT N15 3 C14 C19 C16 CONECT C19 4 N15 C18 H1 H2 CONECT C18 4 C19 C17 H3 H4 CONECT C17 4 C18 C16 H5 H6 CONECT C16 4 N15 C17 C20 H7 CONECT C20 2 C16 N2 CONECT N2 1 C20 CONECT C13 4 C14 N12 H10 H11 CONECT N12 3 C13 C7 H12 CONECT C7 4 N12 C8 C9 C6 CONECT C8 4 C7 C1 H14 H15 CONECT C1 4 C8 C2 C21 H16 CONECT C2 4 C1 C10 H17 H18 CONECT C10 4 C2 C9 C5 H19 CONECT C9 4 C7 C10 H20 H21 CONECT C5 4 C10 C3 H22 H23 CONECT C21 4 C1 C3 H24 H25 CONECT C3 4 C5 C21 O4 C6 CONECT O4 2 C3 H26 CONECT C6 4 C7 C3 H27 H28 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N12 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 O4 CONECT H27 1 C6 CONECT H28 1 C6 END HET LF7 47 HETSYN LF7 Vildagliptin HETNAM LF7 (2S)-1-{N-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~ HETNAM 2 LF7 ]dec-1-yl]glycyl}pyrrolidine-2-carbonitrile FORMUL LF7 C17 H25 N3 O2 RESIDUE LFA 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET LFA 62 HETSYN LFA LIPID FRAGMENT HETNAM LFA EICOSANE FORMUL LFA C20 H42 RESIDUE LFC 24 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C5 HO5 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO5 1 O5 END HET LFC 24 HETNAM LFC 6-DEOXY-L-GALACTONIC ACID FORMUL LFC C6 H12 O6 RESIDUE LFN 31 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C9A 3 C5A C9 N10 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 H1'1 H1'2 H1'3 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET LFN 31 HETSYN LFN 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE HETNAM LFN LUMIFLAVIN FORMUL LFN C13 H12 N4 O2 RESIDUE LFR 24 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C2 C5 CONECT O6 2 C6 H6 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HA 1 O3 CONECT HB 1 O4 CONECT H6 1 O6 END HET LFR 24 HETNAM LFR BETA-L-FRUCTO-FURANOSE FORMUL LFR C6 H12 O6 RESIDUE LFX 46 CONECT C 3 O O03 C17 CONECT F 1 C11 CONECT N 3 C07 C08 C16 CONECT O 1 C CONECT C01 4 N01 C07 H01 H01A CONECT N01 3 C01 C02 C04 CONECT O01 2 C06 C09 CONECT C02 4 N01 C08 H02 H02A CONECT N02 3 C03 C05 C12 CONECT O02 1 C15 CONECT C03 4 N02 C09 C14 H03 CONECT O03 2 C HO03 CONECT C04 3 N01 C06 C11 CONECT C05 3 N02 C06 C10 CONECT C06 3 O01 C04 C05 CONECT C07 4 N C01 H07 H07A CONECT C08 4 N C02 H08 H08A CONECT C09 4 O01 C03 H09 H09A CONECT C10 3 C05 C13 C15 CONECT C11 3 F C04 C13 CONECT C12 3 N02 C17 H12 CONECT C13 3 C10 C11 H13 CONECT C14 4 C03 H14 H14A H14B CONECT C15 3 O02 C10 C17 CONECT C16 4 N H16 H16A H16B CONECT C17 3 C C12 C15 CONECT HO03 1 O03 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET LFX 46 HETSYN LFX Levofloxacin HETNAM LFX (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox HETNAM 2 LFX o-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carb HETNAM 3 LFX oxylic acid FORMUL LFX C18 H20 F1 N3 O4 RESIDUE LG 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET LG 38 HETNAM LG L-GUANOSINE-5'-MONOPHOSPHATE FORMUL LG C10 H14 N5 O8 P1 RESIDUE LG0 66 CONECT C13 3 C12 N1 C8 CONECT C18 3 C16 C22 H18 CONECT C17 4 C16 C21 C23 C9 CONECT C16 3 C18 C17 C14 CONECT C15 4 O1 H15 H15A H15B CONECT C19 4 C20 C12 H19 H19A CONECT C20 4 C19 N5 H20 H20A CONECT C21 4 C17 C9 H21 H21A CONECT C22 3 C18 C7 H22 CONECT C23 4 C17 N2 H23 H23A CONECT C11 4 C10 F1 F2 F3 CONECT C12 3 C13 C19 C10 CONECT C27 4 N2 C30 H27 H27A CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C13 C4 N6 CONECT N6 2 N1 C10 CONECT N5 3 C20 C7 C8 CONECT C7 3 C22 N5 C44 CONECT C44 3 C7 C14 H44 CONECT C14 3 C16 C44 H14 CONECT C8 3 C13 N5 O3 CONECT C10 3 C11 C12 N6 CONECT O3 1 C8 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT O1 2 C15 C1 CONECT C9 4 C17 C21 H9 H9A CONECT N2 3 C23 C27 C25 CONECT C25 4 N2 C29 H25 H25A CONECT C29 4 C25 C30 H29 H29A CONECT C30 4 C27 C29 H30 H30A CONECT H18 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H44 1 C44 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET LG0 66 HETNAM LG0 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cycl HETNAM 2 LG0 opropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyra HETNAM 3 LG0 zolo[3,4-c]pyridin-7(4H)-one FORMUL LG0 C28 H29 F3 N4 O2 RESIDUE LG1 43 CONECT C05 3 C06 C04 H09 CONECT C06 3 C05 C01 H10 CONECT C01 3 C06 N14 C02 CONECT N14 3 C01 C13 C33 CONECT C13 3 N14 C18 C12 CONECT C18 3 C13 C17 H26 CONECT C17 3 C18 C16 C27 CONECT C16 3 C17 C15 H28 CONECT C15 3 C16 C19 C12 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 F30 C22 CONECT F30 1 C21 CONECT C22 3 C21 C23 H31 CONECT C23 3 C22 C24 H32 CONECT C24 3 C19 C23 NP5 CONECT NP5 3 C24 C11 C34 CONECT C11 3 NP5 C02 C12 CONECT C02 3 C01 C11 C03 CONECT C03 3 C02 C04 H07 CONECT C04 3 C05 C03 F08 CONECT F08 1 C04 CONECT C12 3 C13 C15 C11 CONECT C34 4 NP5 H35 H36 H37 CONECT C27 4 C17 H38 H39 H40 CONECT C33 4 N14 H41 H42 H43 CONECT H09 1 C05 CONECT H10 1 C06 CONECT H26 1 C18 CONECT H28 1 C16 CONECT H29 1 C20 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H07 1 C03 CONECT H35 1 C34 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C33 END HET LG1 43 HETNAM LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETNAM 2 LG1 N-13-IUM FORMUL LG1 C22 H17 F2 N2 1+ RESIDUE LG2 56 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 C23 C24 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C1 C9 C25 C26 CONECT C11 4 C3 C12 C21 C22 CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 HC41 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C12 C16 HC71 CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO02 CONECT C21 4 C11 C22 H211 H212 CONECT C22 4 C11 C21 H221 H222 CONECT C23 4 C7 H231 H232 H233 CONECT C24 4 C7 H241 H242 H243 CONECT C25 4 C10 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 C4 H271 H272 H273 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC41 1 C14 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HO02 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET LG2 56 HETNAM LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALE HETNAM 2 LG2 N-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID FORMUL LG2 C24 H29 N1 O2 RESIDUE LG3 14 CONECT C2 3 N3 N1 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT N7 3 C2 HN71 HN72 CONECT N8 3 C4 HN81 HN82 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET LG3 14 HETNAM LG3 PYRIMIDINE-2,4-DIAMINE FORMUL LG3 C4 H6 N4 RESIDUE LG4 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 HN71 HN72 CONECT C8 4 C3 H81 H82 H83 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET LG4 16 HETSYN LG4 2-AMINO-5-PICOLINE HETNAM LG4 5-METHYLPYRIDIN-2-AMINE FORMUL LG4 C6 H8 N2 RESIDUE LG5 18 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 H6 CONECT C7 4 N3 H71 H72 H73 CONECT N8 3 C5 HN81 HN82 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET LG5 18 HETSYN LG5 1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE HETNAM LG5 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE FORMUL LG5 C6 H10 N2 RESIDUE LG6 30 CONECT C1 4 C2 O1 C3 H1 CONECT O2A 1 C2 CONECT C2 3 C1 O2A O2B CONECT O2B 2 C2 H2B CONECT O1 2 C1 HO1 CONECT C3 4 C1 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O5 2 C5 HO5 CONECT P 4 O6 O1P O2P O3P CONECT O6 2 C6 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2B 1 O2B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET LG6 30 HETNAM LG6 L-GULURONIC ACID 6-PHOSPHATE FORMUL LG6 C6 H13 O10 P1 RESIDUE LG7 36 CONECT C13 3 C12 C14 H13 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C22 C14 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C12 CONECT C22 2 C15 N23 CONECT C12 3 C13 C21 N9 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C10 CONECT C6 4 C2 N5 C7 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C12 C7 C10 CONECT C10 3 N5 N9 O11 CONECT O11 1 C10 CONECT C14 3 C13 C15 H14 CONECT N23 1 C22 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 END HET LG7 36 HETNAM LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1, HETNAM 2 LG7 2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE FORMUL LG7 C17 H13 N3 O3 RESIDUE LG8 62 CONECT CBD 4 CBB CBF HBD1 HBD2 CONECT CBB 4 CBD NAW HBB1 HBB2 CONECT NAW 3 CBB CAV CAX CONECT CAV 3 NAW CAM C6 CONECT CAX 3 NAW CAY CAN CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CAP HAZ CONECT CAP 3 CAZ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAX CAO CAM CONECT CAM 3 CAV CAN CAH CONECT CAH 3 CAM CAE CAG CONECT CAE 3 CAH OAF NAD CONECT OAF 1 CAE CONECT NAD 3 CAE CAC HAD CONECT CAC 3 NAD OAB CAG CONECT OAB 1 CAC CONECT CAG 3 CAH CAC CAL CONECT CAL 3 CAG CAU CAK CONECT CAU 3 CAL NAT HAU CONECT CAK 3 CAL CAJ CAS CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAQ HAI CONECT CAQ 3 CAI CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAK CAR NAT CONECT NAT 3 CAU CAS CBA CONECT CBA 4 NAT HBA1 HBA2 HBA3 CONECT CBF 4 CBD CBG C6 HBF CONECT CBG 4 CBF NBH HBG1 HBG2 CONECT NBH 3 CBG CBI CBJ CONECT C6 4 CAV CBF H6C1 H6C2 CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBJ 4 NBH HBJ1 HBJ2 HBJ3 CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBF 1 CBF CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAD 1 NAD CONECT HAU 1 CAU CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI END HET LG8 62 HETNAM LG8 3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2- HETNAM 2 LG8 A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-D HETNAM 3 LG8 IONE FORMUL LG8 C28 H28 N4 O2 2+ RESIDUE LG9 32 CONECT O4 2 C9 H4 CONECT C9 4 O4 C1 H91C H92C CONECT C1 4 C9 C5 C2 H1 CONECT C5 4 C1 C4 N4 H5 CONECT C4 4 C5 O1 C6 HA CONECT O1 2 C4 HB CONECT C6 4 C4 O2 C7 H6 CONECT O2 2 C6 HC CONECT C7 4 C6 C8 N4 H7 CONECT C8 4 C7 O3 H81C H82C CONECT O3 2 C8 H3 CONECT N4 3 C5 C7 C3 CONECT C3 4 N4 C2 H31C H32C CONECT C2 4 C1 C3 OXT H2 CONECT OXT 2 C2 HXT CONECT H4 1 O4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HA 1 C4 CONECT HB 1 O1 CONECT H6 1 C6 CONECT HC 1 O2 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H3 1 O3 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HXT 1 OXT END HET LG9 32 HETSYN LG9 CASUARINE ANALOGUE HETNAM LG9 (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H HETNAM 2 LG9 -PYRROLIZINE-1,2,6-TRIOL FORMUL LG9 C9 H17 N1 O5 RESIDUE LGA 12 CONECT N2 3 C1 H2N1 H2N2 CONECT C1 3 N2 N1 N7 CONECT N1 2 C1 C4 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C3 H5 CONECT C3 3 C5 N7 H3 CONECT N7 2 C1 C3 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 END HET LGA 12 HETNAM LGA PYRIMIDIN-2-AMINE FORMUL LGA C4 H5 N3 RESIDUE LGB 37 CONECT C1 4 N2 C5 H1 H1A CONECT N2 3 C1 C3 C6 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 C5 O18 H4 CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 N2 O7 N9 CONECT O7 2 C6 C8 CONECT C8 4 C3 O7 C21 H8 CONECT N9 2 C6 C10 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 CL17 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C11 H16 H16A H16B CONECT CL17 1 C12 CONECT O18 2 C4 HO18 CONECT C19 2 C13 N20 CONECT N20 1 C19 CONECT C21 4 C8 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 END HET LGB 37 HETSYN LGB 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETSYN 2 LGB N-13-IUM HETNAM LGB 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethy HETNAM 2 LGB l)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]ami HETNAM 3 LGB no}-3-methylbenzonitrile FORMUL LGB C15 H13 Cl1 F3 N3 O2 RESIDUE LGC 22 CONECT C1 3 C2 O5 O1 CONECT C2 4 C1 O2 C3 HC2 CONECT O5 2 C1 C5 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET LGC 22 HETSYN LGC GLUCONOLACTONE HETNAM LGC (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHY HETNAM 2 LGC DRO-2H-PYRAN-2-ONE FORMUL LGC C6 H10 O6 RESIDUE LGD 35 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 C3 O21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 C4 F1 F2 F3 CONECT C12 4 N13 C15 H121 H122 CONECT N13 3 C7 C12 C14 CONECT C14 4 N13 C16 H141 H142 CONECT F4 1 C15 CONECT F5 1 C15 CONECT F6 1 C15 CONECT C15 4 C12 F4 F5 F6 CONECT F7 1 C16 CONECT F8 1 C16 CONECT F9 1 C16 CONECT C16 4 C14 F7 F8 F9 CONECT O21 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET LGD 35 HETSYN LGD 1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIF HETSYN 2 LGD LUOROMETHYL-2-QUINOLINONE HETNAM LGD 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)Q HETNAM 2 LGD UINOLIN-2(1H)-ONE FORMUL LGD C14 H9 F9 N2 O1 RESIDUE LGE 43 CONECT C01 3 C02 C04 H01 CONECT C02 3 C01 C08 H02 CONECT C03 3 C08 C09 H03 CONECT C04 3 C01 C05 C09 CONECT C05 3 C04 C06 C07 CONECT C06 3 C05 C10 C14 CONECT C07 3 C05 C11 C17 CONECT C08 3 C02 C03 CL25 CONECT C09 3 C03 C04 CL26 CONECT C10 3 C06 C12 N19 CONECT C11 3 C07 C15 N19 CONECT C12 3 C10 N20 O22 CONECT C13 3 C18 O23 O24 CONECT C14 4 C06 N20 H14 H14A CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 O24 H16 H16A H16B CONECT C17 4 C07 N21 H17 H17A CONECT C18 4 C13 N20 H18 H18A CONECT N19 2 C10 C11 CONECT N20 3 C12 C14 C18 CONECT N21 3 C17 HN21 HN2A CONECT O22 1 C12 CONECT O23 1 C13 CONECT O24 2 C13 C16 CONECT CL25 1 C08 CONECT CL26 1 C09 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET LGE 43 HETNAM LGE methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl HETNAM 2 LGE -7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetat HETNAM 3 LGE e FORMUL LGE C18 H17 Cl2 N3 O3 RESIDUE LGF 64 CONECT C13 3 C12 F33 C14 CONECT C18 3 C16 C19 C21 CONECT C16 3 C18 N3 O17 CONECT C15 3 C14 C10 H15 CONECT C19 3 C18 C23 H19 CONECT C21 3 C18 N20 O34 CONECT C22 3 C23 N26 N20 CONECT C23 4 C19 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C11 3 C12 F32 C10 CONECT C12 3 C13 C11 H12 CONECT C27 3 C24 O28 C29 CONECT F33 1 C13 CONECT C14 3 C13 C15 H14 CONECT F32 1 C11 CONECT C10 3 C15 C11 C9 CONECT C9 3 C10 N8 N5 CONECT N8 2 C9 C7 CONECT N5 3 C9 C6 C1 CONECT C6 3 N5 C7 C4 CONECT C7 3 N8 C6 H7 CONECT C4 4 C6 N3 H41 H42 CONECT N3 3 C16 C4 C2 CONECT C2 4 N3 C1 H21 H22 CONECT C1 4 N5 C2 H11 H12A CONECT O17 1 C16 CONECT N26 2 C22 C25 CONECT C25 3 C24 N26 H25 CONECT N20 2 C21 C22 CONECT O34 2 C21 C35 CONECT C35 4 O34 H351 H352 H353 CONECT O28 1 C27 CONECT C29 3 C27 O31 N30 CONECT O31 1 C29 CONECT N30 3 C29 C36 C39 CONECT C36 4 N30 C37 H361 H362 CONECT C37 4 C36 O40 C38 H37 CONECT O40 2 C37 HO40 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N30 C38 H391 H392 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H25 1 C25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT HO40 1 O40 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET LGF 64 HETSYN LGF 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETSYN 2 LGF N-13-IUM HETNAM LGF 1-[(3AR)-5-{[3-(2,4-DIFLUOROPHENYL)-5,6-DIHYDROIMIDAZO[ HETNAM 2 LGF 1,5-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-METHOXY-3AH-PYRROLO[ HETNAM 3 LGF 2,3-B]PYRIDIN-3-YL]-2-[(3R)-3-HYDROXYPYRROLIDIN-1-YL]-2 HETNAM 4 LGF -OXOETHANONE FORMUL LGF C27 H24 F2 N6 O5 RESIDUE LGG 103 CONECT N1 3 C4 C33 HN1 CONECT N3 3 C14 C18 HN3 CONECT C4 4 N1 C5 C3 H4 CONECT C5 3 C4 N2 O3 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 4 C12 N2 C14 H13 CONECT C15 3 C16 O5 N4 CONECT C17 4 C18 C16 H171 H172 CONECT C20 4 C22 H201 H202 H203 CONECT C21 4 C22 H211 H212 H213 CONECT C22 4 C20 C21 C23 H22 CONECT C24 4 N5 C23 C25 H24 CONECT C26 3 C27 O8 N7 CONECT C28 4 C29 C27 H281 H282 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 C10 C12 CONECT C12 4 C13 C11 H121 H122 CONECT N2 3 C5 C13 HN2 CONECT O3 1 C5 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C33 3 N1 C34 O11 CONECT C34 4 C33 H341 H342 H343 CONECT O11 1 C33 CONECT C14 3 N3 C13 O4 CONECT O4 1 C14 CONECT C18 4 N3 C17 C19 H18 CONECT C16 4 C15 C17 H161 H162 CONECT O5 1 C15 CONECT N4 3 C15 HN41 HN42 CONECT C19 3 C18 O6 N5 CONECT O6 1 C19 CONECT N5 3 C24 C19 HN5 CONECT C23 4 C22 C24 H231 H232 CONECT C25 3 C24 O7 N6 CONECT O7 1 C25 CONECT N6 3 C25 C29 HN6 CONECT C29 4 C28 N6 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O9 O10 CONECT O9 1 C32 CONECT O10 2 C32 HO10 CONECT C27 4 C26 C28 H271 H272 CONECT O8 1 C26 CONECT N7 3 C26 HN71 HN72 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT HO2 1 O2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN6 1 N6 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO10 1 O10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET LGG 103 HETNAM LGG N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N HETNAM 2 LGG -[(1S)-4-AMINO-1-(2-CARBOXYETHYL)-4-OXOBUTYL]-L-LEUCINA HETNAM 3 LGG MIDE FORMUL LGG C34 H51 N7 O11 RESIDUE LGH 53 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C11 C13 H7 CONECT C8 3 C3 C12 C14 CONECT C9 3 C14 C15 C16 CONECT C10 3 C4 C13 N24 CONECT C11 3 C5 C7 N26 CONECT C12 3 C6 C8 O31 CONECT C13 3 C7 C10 CL32 CONECT C14 3 C8 C9 N23 CONECT C15 3 C9 C21 O30 CONECT C16 3 C9 N25 O28 CONECT C17 4 C19 N24 H17 H17A CONECT C18 4 C20 N24 H18 H18A CONECT C19 4 C17 N25 H19 H19A CONECT C20 4 C18 N25 H20 H20A CONECT C21 4 C15 H21 H21A H21B CONECT C22 4 O31 H22 H22A H22B CONECT N23 2 C14 O30 CONECT N24 3 C10 C17 C18 CONECT N25 3 C16 C19 C20 CONECT N26 3 C11 O27 O29 CONECT O27 1 N26 CONECT O28 1 C16 CONECT O29 1 N26 CONECT O30 2 C15 N23 CONECT O31 2 C12 C22 CONECT CL32 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET LGH 53 HETNAM LGH [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxy HETNAM 2 LGH phenyl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL LGH C22 H21 Cl1 N4 O5 RESIDUE LGJ 59 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C9 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C8 C13 H5 CONECT C6 3 C3 C15 H6 CONECT C7 3 C3 C16 H7 CONECT C8 3 C5 C17 H8 CONECT C9 3 C2 C19 H9 CONECT C10 3 C13 C18 H10 CONECT C11 3 C15 C16 H11 CONECT C12 3 C20 C21 H12 CONECT C13 3 C5 C10 C14 CONECT C14 3 C4 C13 C19 CONECT C15 3 C6 C11 C22 CONECT C16 3 C7 C11 N29 CONECT C17 3 C8 C18 N32 CONECT C18 3 C10 C17 F37 CONECT C19 3 C9 C14 S41 CONECT C20 3 C12 C24 N29 CONECT C21 3 C12 C26 N27 CONECT C22 3 C15 N28 N30 CONECT C23 3 N30 N31 O33 CONECT C24 3 C20 N32 O34 CONECT C25 4 S41 H25 H25A H25B CONECT C26 4 C21 F38 F39 F40 CONECT N27 2 C21 N29 CONECT N28 2 C22 N31 CONECT N29 3 C16 C20 N27 CONECT N30 3 C22 C23 HN30 CONECT N31 3 C23 N28 HN31 CONECT N32 3 C17 C24 HN32 CONECT O33 1 C23 CONECT O34 1 C24 CONECT O35 1 S41 CONECT O36 1 S41 CONECT F37 1 C18 CONECT F38 1 C26 CONECT F39 1 C26 CONECT F40 1 C26 CONECT S41 4 C19 C25 O35 O36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN30 1 N30 CONECT HN31 1 N31 CONECT HN32 1 N32 END HET LGJ 59 HETNAM LGJ N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-O HETNAM 2 LGJ XO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUO HETNAM 3 LGJ ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE FORMUL LGJ C26 H18 F4 N6 O4 S1 RESIDUE LGK 63 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C11 H2 CONECT C3 3 C7 C8 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C9 C13 H5 CONECT C6 3 C10 C13 H6 CONECT C7 3 C3 C15 H7 CONECT C8 3 C3 C17 H8 CONECT C9 3 C5 C18 H9 CONECT C10 3 C6 C18 H10 CONECT C11 3 C2 C19 H11 CONECT C12 3 C15 C17 H12 CONECT C13 3 C5 C6 C14 CONECT C14 3 C4 C13 C19 CONECT C15 3 C7 C12 C22 CONECT C16 3 C20 C21 C25 CONECT C17 3 C8 C12 N31 CONECT C18 3 C9 C10 N34 CONECT C19 3 C11 C14 S42 CONECT C20 3 C16 C23 N31 CONECT C21 3 C16 C28 N29 CONECT C22 3 C15 N30 N32 CONECT C23 3 C20 N34 O35 CONECT C24 3 N32 N33 O36 CONECT C25 4 C16 C26 H25 H25A CONECT C26 4 C25 N34 H26 H26A CONECT C27 4 S42 H27 H27A H27B CONECT C28 4 C21 F39 F40 F41 CONECT N29 2 C21 N31 CONECT N30 2 C22 N33 CONECT N31 3 C17 C20 N29 CONECT N32 3 C22 C24 HN32 CONECT N33 3 C24 N30 HN33 CONECT N34 3 C18 C23 C26 CONECT O35 1 C23 CONECT O36 1 C24 CONECT O37 1 S42 CONECT O38 1 S42 CONECT F39 1 C28 CONECT F40 1 C28 CONECT F41 1 C28 CONECT S42 4 C19 C27 O37 O38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN32 1 N32 CONECT HN33 1 N33 END HET LGK 63 HETNAM LGK 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DI HETNAM 2 LGK HYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL) HETNAM 3 LGK -5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE FORMUL LGK C28 H21 F3 N6 O4 S1 RESIDUE LGL 72 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C8 H2 CONECT C3 3 C7 C9 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C10 C13 H5 CONECT C6 3 C11 C13 H6 CONECT C7 3 C3 C15 H7 CONECT C8 3 C2 C17 H8 CONECT C9 3 C3 C18 H9 CONECT C10 3 C5 C19 H10 CONECT C11 3 C6 C19 H11 CONECT C12 3 C15 C18 H12 CONECT C13 3 C5 C6 C14 CONECT C14 3 C4 C13 C17 CONECT C15 3 C7 C12 C22 CONECT C16 3 C20 C21 C25 CONECT C17 3 C8 C14 C31 CONECT C18 3 C9 C12 N35 CONECT C19 3 C10 C11 N38 CONECT C20 3 C16 C23 N35 CONECT C21 3 C16 C32 N33 CONECT C22 3 C15 N34 N36 CONECT C23 3 C20 N38 O40 CONECT C24 3 N36 N37 O41 CONECT C25 4 C16 C28 H25 H25A CONECT C26 4 C27 C29 H26 H26A CONECT C27 4 C26 C30 H27 H27A CONECT C28 4 C25 N38 H28 H28A CONECT C29 4 C26 N39 H29 H29A CONECT C30 4 C27 N39 H30 H30A CONECT C31 4 C17 N39 H31 H31A CONECT C32 4 C21 F42 F43 F44 CONECT N33 2 C21 N35 CONECT N34 2 C22 N37 CONECT N35 3 C18 C20 N33 CONECT N36 3 C22 C24 HN36 CONECT N37 3 C24 N34 HN37 CONECT N38 3 C19 C23 C28 CONECT N39 3 C29 C30 C31 CONECT O40 1 C23 CONECT O41 1 C24 CONECT F42 1 C32 CONECT F43 1 C32 CONECT F44 1 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN36 1 N36 CONECT HN37 1 N37 END HET LGL 72 HETNAM LGL 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6 HETNAM 2 LGL -(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUORO HETNAM 3 LGL METHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE FORMUL LGL C32 H28 F3 N7 O2 RESIDUE LGM 72 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C8 H2 CONECT C3 3 C7 C9 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C10 C13 H5 CONECT C6 3 C11 C13 H6 CONECT C7 3 C3 C15 H7 CONECT C8 3 C2 C17 H8 CONECT C9 3 C3 C18 H9 CONECT C10 3 C5 C19 H10 CONECT C11 3 C6 C19 H11 CONECT C12 3 C15 C18 H12 CONECT C13 3 C5 C6 C14 CONECT C14 3 C4 C13 C17 CONECT C15 3 C7 C12 C22 CONECT C16 3 C20 C21 C25 CONECT C17 3 C8 C14 C32 CONECT C18 3 C9 C12 N35 CONECT C19 3 C10 C11 N38 CONECT C20 3 C16 C23 N35 CONECT C21 3 C16 C31 N33 CONECT C22 3 C15 N34 N36 CONECT C23 3 C20 N38 O40 CONECT C24 3 N36 N37 O41 CONECT C25 4 C16 C28 H25 H25A CONECT C26 4 C27 C29 H26 H26A CONECT C27 4 C26 C30 H27 H27A CONECT C28 4 C25 N38 H28 H28A CONECT C29 4 C26 N39 H29 H29A CONECT C30 4 C27 N39 H30 H30A CONECT C31 4 C21 H31 H31A H31B CONECT C32 4 C17 N39 H32 H32A CONECT N33 2 C21 N35 CONECT N34 2 C22 N37 CONECT N35 3 C18 C20 N33 CONECT N36 3 C22 C24 HN36 CONECT N37 3 C24 N34 HN37 CONECT N38 3 C19 C23 C28 CONECT N39 3 C29 C30 C32 CONECT O40 1 C23 CONECT O41 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN36 1 N36 CONECT HN37 1 N37 END HET LGM 72 HETNAM LGM 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL) HETNAM 2 LGM PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6 HETNAM 3 LGM -DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE FORMUL LGM C32 H31 N7 O2 RESIDUE LGN 198 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBU CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CCH CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO OAQ CAR HAP CONECT OAQ 2 CAP HOAQ CONECT CAR 4 CAP NAS CBU HAR CONECT NAS 3 CAR CAT HNAS CONECT CAT 3 NAS OAU CAV CONECT OAU 1 CAT CONECT CAV 4 CAT CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS HBT HBTA HBTB CONECT CBU 4 O1 CAR HBU HBUA CONECT CBX 4 OBY CBZ OCR HBX CONECT OBY 2 CBX CCF CONECT CBZ 4 CBX OCA CCB HBZ CONECT OCA 2 CBZ HOCA CONECT CCB 4 CBZ OCC CCD HCB CONECT OCC 2 CCB HOCC CONECT CCD 4 CCB OCE CCF HCD CONECT OCE 2 CCD HOCE CONECT CCF 4 OBY CCD CDA HCF CONECT CCH 4 O4 CCI OCK HCH CONECT CCI 4 CCH OCJ CCQ HCI CONECT OCJ 2 CCI HOCJ CONECT OCK 2 CCH CCL CONECT CCL 4 OCK CCM CCO HCL CONECT CCM 4 CCL OCN HCM HCMA CONECT OCN 2 CCM HOCN CONECT CCO 4 CCL OCP CCQ HCO CONECT OCP 2 CCO HOCP CONECT CCQ 4 CCI CCO OCR HCQ CONECT OCR 2 CBX CCQ CONECT CDA 4 CCF ODA HDA H116 CONECT ODA 2 CDA H117 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HAR 1 CAR CONECT HNAS 1 NAS CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBTB 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBX 1 CBX CONECT HBZ 1 CBZ CONECT HOCA 1 OCA CONECT HCB 1 CCB CONECT HOCC 1 OCC CONECT HCD 1 CCD CONECT HOCE 1 OCE CONECT HCF 1 CCF CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HOCJ 1 OCJ CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HOCN 1 OCN CONECT HCO 1 CCO CONECT HOCP 1 OCP CONECT HCQ 1 CCQ CONECT HDA 1 CDA CONECT H116 1 CDA CONECT H117 1 ODA END HET LGN 198 HETSYN LGN Isoglobotrihexosylceramide HETNAM LGN N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta- HETNAM 2 LGN D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3- HETNAM 3 LGN hydroxyoctadec-4-en-2-yl]hexacosanamide FORMUL LGN C62 H117 N1 O18 RESIDUE LGP 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET LGP 36 HETSYN LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE HETNAM LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE FORMUL LGP C9 H14 N5 O7 P1 RESIDUE LGS 50 CONECT O4 2 C4 H4 CONECT C4 4 O4 C5 C3 HA CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 C7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C2 O1 N1 H154 CONECT O1 2 C1 H155 CONECT N1 3 C5 C1 C7 CONECT C7 3 O6 N1 N2 CONECT N2 2 C7 C8 CONECT C8 4 N2 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H154 1 C1 CONECT H155 1 O1 END HET LGS 50 HETNAM LGS (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazol HETNAM 2 LGS o[3,4-a]pyridine-5,6,7,8-tetrol FORMUL LGS C15 H28 N2 O5 RESIDUE LGT 24 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HO6A 1 O6A END HET LGT 24 HETNAM LGT L-GLUCARIC ACID FORMUL LGT C6 H10 O8 RESIDUE LGU 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H9 CONECT O6B 1 C6 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H9 1 O6A CONECT H10 1 O1 END HET LGU 23 HETSYN LGU alpha-L-gulopyranuronic acid HETNAM LGU ALPHA-L-GULURONATE FORMUL LGU C6 H10 O7 RESIDUE LGV 46 CONECT C1 3 C3 C7 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C10 C11 H5 CONECT C6 3 C8 N20 H6 CONECT C7 3 C1 N25 H7 CONECT C8 3 C2 C6 C15 CONECT C9 3 C3 C13 N25 CONECT C10 3 C5 C18 N24 CONECT C11 3 C5 N21 N26 CONECT C12 3 C4 N20 F29 CONECT C13 3 C9 N22 N26 CONECT C14 3 C19 N22 N23 CONECT C15 3 C8 N27 O28 CONECT C16 4 C17 C18 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C10 C16 C17 H18 CONECT C19 4 C14 N27 H19 H19A CONECT N20 2 C6 C12 CONECT N21 3 C11 N24 HN21 CONECT N22 2 C13 C14 CONECT N23 2 C14 N25 CONECT N24 2 C10 N21 CONECT N25 3 C7 C9 N23 CONECT N26 3 C11 C13 HN26 CONECT N27 3 C15 C19 HN27 CONECT O28 1 C15 CONECT F29 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN26 1 N26 CONECT HN27 1 N27 CONECT HN21 1 N21 END HET LGV 46 HETNAM LGV N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1 HETNAM 2 LGV -f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carbo HETNAM 3 LGV xamide FORMUL LGV C19 H17 F1 N8 O1 RESIDUE LGW 53 CONECT N1 3 C2 C5 N6 CONECT C2 3 N1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT N6 2 N1 C7 CONECT C7 3 N6 N8 C19 CONECT N8 2 C7 C9 CONECT C9 3 C2 N8 N10 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 N15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C16 CONECT N14 3 C13 N15 HN14 CONECT N15 2 C11 N14 CONECT C16 4 C13 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT C19 4 C7 N20 C23 H19 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C19 C22 H23 H23A CONECT C24 3 N20 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 F32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT F32 1 C29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN14 1 N14 END HET LGW 53 HETNAM LGW N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluorop HETNAM 2 LGW yridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2 HETNAM 3 LGW ,4]triazin-4-amine FORMUL LGW C22 H21 F1 N8 O1 RESIDUE LGX 53 CONECT N1 3 C2 C5 N6 CONECT C2 3 N1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT N6 2 N1 C7 CONECT C7 3 N6 N8 C19 CONECT N8 2 C7 C9 CONECT C9 3 C2 N8 N10 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 N15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C16 CONECT N14 3 C13 N15 HN14 CONECT N15 2 C11 N14 CONECT C16 4 C13 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT C19 4 C7 N20 C23 H19 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C19 C22 H23 H23A CONECT C24 3 N20 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 F32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT F32 1 C29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN14 1 N14 END HET LGX 53 HETNAM LGX N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluorop HETNAM 2 LGX yridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2 HETNAM 3 LGX ,4]triazin-4-amine FORMUL LGX C22 H21 F1 N8 O1 RESIDUE LGY 33 CONECT OXT 2 C HOXT CONECT C 3 OXT O CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 CE C11 CONECT C3 4 C4 C11 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O6 H5 CONECT O6 1 C5 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 N1 CD HE HEA CONECT CG 4 CB CD HG HGA CONECT C11 3 N1 C3 H11 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H11 1 C11 CONECT HOXT 1 OXT END HET LGY 33 HETNAM LGY (E)-N~6~-(4-oxobutylidene)-L-lysine FORMUL LGY C10 H18 N2 O3 RESIDUE LGZ 85 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 H1 CONECT C05 4 NP4 C06 C36 H2 CONECT C06 4 C05 O07 C08 H3 CONECT O07 2 C06 H4 CONECT C08 4 C06 C09 H5 H6 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H7 H8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 H13 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H14 CONECT C20 4 C19 O1 C22 H15 CONECT O1 2 C20 C1 CONECT C22 4 C20 C23 H16 H17 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C25 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H22 CONECT C30 3 N29 C35 H23 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H24 H25 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 H27 CONECT C40 3 C39 C41 H28 CONECT C41 3 C40 C42 H29 CONECT C42 3 C37 C41 H30 CONECT C44 4 O01 C45 C48 H31 CONECT C45 4 C44 O46 H32 H33 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H34 H35 CONECT C48 4 C44 C47 H36 H37 CONECT C1 3 O1 N1 O2 CONECT N1 3 C1 H38 H39 CONECT O2 1 C1 CONECT H1 1 NP4 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 O07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 N29 CONECT H23 1 C30 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C44 CONECT H32 1 C45 CONECT H33 1 C45 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 C48 CONECT H37 1 C48 CONECT H38 1 N1 CONECT H39 1 N1 END HET LGZ 85 HETSYN LGZ LGZ479 INHIBITOR HETNAM LGZ CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETR HETNAM 2 LGZ AHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DI HETNAM 3 LGZ HYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER FORMUL LGZ C36 H39 N3 O7 RESIDUE LHA 125 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 C17 HN12 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 O13 C23 H13 CONECT O13 2 C13 C43 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C15 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 O13 C33 C53 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 HN41 HN42 CONECT C15 4 O23 C25 H151 H152 CONECT C25 4 C15 N25 H251 H252 CONECT N25 3 C25 C35 HN25 CONECT C35 4 N25 C45 H351 H352 CONECT C45 4 C35 C16 H451 H452 CONECT C16 3 C45 C26 C66 CONECT C26 3 C16 C36 H26 CONECT C36 3 C26 C46 H36 CONECT C46 3 C36 C56 H46 CONECT C56 3 C46 C66 H56 CONECT C66 3 C16 C56 H66 CONECT C17 3 N12 O17 C27 CONECT O17 1 C17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 C47 H371 H372 CONECT C47 4 C37 N47 H471 H472 CONECT N47 3 C47 HN71 HN72 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HN41 1 N64 CONECT HN42 1 N64 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN25 1 N25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H66 1 C66 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN71 1 N47 CONECT HN72 1 N47 END HET LHA 125 HETSYN LHA (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2- HETSYN 2 LHA DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO- HETSYN 3 LHA 2,6-DIDEOXY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL HETSYN 4 LHA )AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOH HETSYN 5 LHA EXYL]-2-HYDROXYBUTANAMIDE HETNAM LHA DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162 FORMUL LHA C37 H65 N7 O16 RESIDUE LHC 27 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB N1 HG HGA CONECT N1 3 CG C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HNA 1 N CONECT HXT 1 OXT END HET LHC 27 HETNAM LHC (2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoi HETNAM 2 LHC c acid FORMUL LHC C8 H12 N4 O3 RESIDUE LHG 124 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 HC11 HC12 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 HC31 HC32 CONECT O3 2 C3 P CONECT P 4 O3 O4 O5 O6 CONECT O4 2 P HO4 CONECT O5 1 P CONECT O6 2 P C4 CONECT C4 4 O6 C5 HC41 HC42 CONECT C5 4 C4 C6 O7 HC5 CONECT C6 4 C5 O8 HC61 HC62 CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT O8 2 C6 C23 CONECT C23 3 O8 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT HO1 1 O1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT H02 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 xxCONECT HO4 1 O4 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET LHG 124 HETNAM LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE FORMUL LHG C38 H75 O10 P1 RESIDUE LHI 281 CONECT N1 3 C23 C24 HN1 CONECT N2 3 C15 C22 HN2 CONECT N3 3 C29 C30 HN3 CONECT N4 3 C36 C37 HN4 CONECT N5 3 C37 C38 HN5 CONECT N6 3 C10 C97 HN6 CONECT N7 3 C20 C99 HN7 CONECT C8 4 C9 C12 OB2 H8 CONECT C9 4 C8 C10 OB3 H9 CONECT C10 4 N6 C9 C11 H10 CONECT C11 4 C10 OA2 OA3 H11 CONECT C12 4 C8 C13 OA2 H12 CONECT C13 4 C12 OA9 H13 H13A CONECT C14 4 C15 C39 OB3 H14 CONECT C15 3 N2 C14 OA4 CONECT C16 4 C17 C20 OA7 H16 CONECT C17 4 C16 C18 OA6 H17 CONECT C18 4 C17 C21 OA5 H18 CONECT C19 4 C20 OA5 OB2 H19 CONECT C20 4 N7 C16 C19 H20 CONECT C21 4 C18 OA8 H21 H21A CONECT C22 4 N2 C23 C40 H22 CONECT C23 3 N1 C22 OB1 CONECT C24 4 N1 C25 H24 H24A CONECT C25 4 C24 OB7 H25 H25A CONECT C26 4 C27 OB7 H26 H26A CONECT C27 4 C26 OB8 H27 H27A CONECT C28 4 C29 OB8 H28 H28A CONECT C29 4 N3 C28 H29 H29A CONECT C30 3 N3 C31 OC1 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 SC7 H35 CONECT C36 4 N4 C35 C38 H36 CONECT C37 3 N4 N5 OB9 CONECT C38 4 N5 C36 C96 H38 CONECT C39 4 C14 H39 H39A H39B CONECT C40 4 C22 H40 H40A H40B CONECT C41 4 C42 H41 H41A H41B CONECT C42 3 C41 C43 C44 CONECT C43 4 C42 H43 H43A H43B CONECT C44 3 C42 C45 H44 CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 3 C46 C48 C49 CONECT C48 4 C47 H48 H48A H48B CONECT C49 3 C47 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 3 C51 C53 C54 CONECT C53 4 C52 H53 H53A H53B CONECT C54 3 C52 C55 H54 CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 C58 C59 CONECT C58 4 C57 H58 H58A H58B CONECT C59 3 C57 C60 H59 CONECT C60 4 C59 C61 H60 H60A CONECT C61 4 C60 C62 H61 H61A CONECT C62 3 C61 C63 C65 CONECT C63 3 C62 C64 H63 CONECT C64 4 C63 C66 H64 H64A CONECT C65 4 C62 H65 H65A H65B CONECT C66 4 C64 C67 H66 H66A CONECT C67 3 C66 C68 C70 CONECT C68 3 C67 C69 H68 CONECT C69 4 C68 C71 H69 H69A CONECT C70 4 C67 H70 H70A H70B CONECT C71 4 C69 C72 H71 H71A CONECT C72 3 C71 C73 C75 CONECT C73 3 C72 C74 H73 CONECT C74 4 C73 C76 H74 H74A CONECT C75 4 C72 H75 H75A H75B CONECT C76 4 C74 C77 H76 H76A CONECT C77 3 C76 C78 C80 CONECT C78 3 C77 C79 H78 CONECT C79 4 C78 C81 H79 H79A CONECT C80 4 C77 H80 H80A H80B CONECT C81 4 C79 C82 H81 H81A CONECT C82 3 C81 C83 C85 CONECT C83 3 C82 C84 H83 CONECT C84 4 C83 C86 H84 H84A CONECT C85 4 C82 H85 H85A H85B CONECT C86 4 C84 C87 H86 H86A CONECT C87 3 C86 C88 C90 CONECT C88 3 C87 C89 H88 CONECT C89 4 C88 C91 H89 H89A CONECT C90 4 C87 H90 H90A H90B CONECT C91 4 C89 C92 H91 H91A CONECT C92 3 C91 C93 C95 CONECT C93 3 C92 C94 H93 CONECT C94 4 C93 OC2 H94 H94A CONECT C95 4 C92 H95 H95A H95B CONECT C96 4 C38 SC7 H96 H96A CONECT C97 3 N6 C98 OC3 CONECT C98 4 C97 H98 H98A H98B CONECT C99 3 N7 CA1 OC4 CONECT CA1 4 C99 HA1 HA1A HA1B CONECT OA2 2 C11 C12 CONECT OA3 2 C11 PC5 CONECT OA4 1 C15 CONECT OA5 2 C18 C19 CONECT OA6 2 C17 HOA6 CONECT OA7 2 C16 HOA7 CONECT OA8 2 C21 HOA8 CONECT OA9 2 C13 HOA9 CONECT OB1 1 C23 CONECT OB2 2 C8 C19 CONECT OB3 2 C9 C14 CONECT OB4 1 PC5 CONECT OB5 1 PC6 CONECT OB6 2 PC5 PC6 CONECT OB7 2 C25 C26 CONECT OB8 2 C27 C28 CONECT OB9 1 C37 CONECT OC1 1 C30 CONECT OC2 2 C94 PC6 CONECT OC3 1 C97 CONECT OC4 1 C99 CONECT PC5 4 OA3 OB4 OB6 O23 CONECT PC6 4 OB5 OB6 OC2 O22 CONECT SC7 2 C35 C96 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H65B 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H70B 1 C70 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H75B 1 C75 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H88 1 C88 CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H90B 1 C90 CONECT H91 1 C91 CONECT H91A 1 C91 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H94A 1 C94 CONECT H95 1 C95 CONECT H95A 1 C95 CONECT H95B 1 C95 CONECT H96 1 C96 CONECT H96A 1 C96 CONECT H98 1 C98 CONECT H98A 1 C98 CONECT H98B 1 C98 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA1B 1 CA1 CONECT HOA6 1 OA6 CONECT HOA7 1 OA7 CONECT HOA8 1 OA8 CONECT HOA9 1 OA9 CONECT O22 2 PC6 H154 CONECT O23 2 PC5 H155 CONECT H154 1 O22 CONECT H155 1 O23 END HET LHI 281 HETNAM LHI [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS, HETNAM 2 LHI 4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3 HETNAM 3 LHI ,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylam HETNAM 4 LHI ino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene HETNAM 5 LHI -propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acet HETNAM 6 LHI amido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy- HETNAM 7 LHI 6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,2 HETNAM 8 LHI 7,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18, HETNAM 9 LHI 22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phos HETNAM 10 LHI phate FORMUL LHI C93 H155 N7 O23 P2 S1 RESIDUE LHJ 52 CONECT N1 3 C7 C3 C2 CONECT N3 3 C2 N2 C9 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C1 H5 CONECT C6 3 C1 N2 H6 CONECT C7 4 N1 H7 H7A H7B CONECT C8 3 C4 C15 C19 CONECT C10 3 C9 C11 F1 CONECT C13 3 C14 C12 H13 CONECT C15 3 C8 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 N4 O2 C16 CONECT C22 4 C24 C23 N4 H22 CONECT C24 4 C22 C23 H24 H24A CONECT C23 4 C22 C24 H23 H23A CONECT N4 3 C21 C22 HN4 CONECT O2 1 C21 CONECT C16 3 C15 C17 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C8 C20 C18 CONECT C3 3 N1 C4 O1 CONECT O1 1 C3 CONECT C2 3 N1 N3 C1 CONECT C1 3 C5 C6 C2 CONECT N2 2 N3 C6 CONECT C9 3 N3 C10 C14 CONECT C14 3 C13 C9 H14 CONECT C12 3 C13 F2 C11 CONECT F2 1 C12 CONECT C11 3 C10 C12 H11 CONECT F1 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN4 1 N4 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 END HET LHJ 52 HETNAM LHJ N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo- HETNAM 2 LHJ 6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylben HETNAM 3 LHJ zamide FORMUL LHJ C24 H20 F2 N4 O2 RESIDUE LHL 63 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C21 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 C9 CONECT C5 4 N5 H5 H5A H5B CONECT N5 3 C4 C5 C6 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT N7 3 C6 C8 C71 CONECT C8 4 N7 C9 H8 H8A CONECT C9 3 C4 C8 C10 CONECT C10 3 N1 C9 H10 CONECT C21 3 N2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O24 C25 CONECT O24 2 C24 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 O24 C28 H27 H27A CONECT C28 4 C27 N28 H28 H28A CONECT N28 3 C28 C29 C31 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 N28 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT C71 3 N7 C72 C76 CONECT C72 3 C71 CL72 C73 CONECT CL72 1 C72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 CL76 CONECT CL76 1 C76 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 END HET LHL 63 HETNAM LHL 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]ph HETNAM 2 LHL enyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidi HETNAM 3 LHL n-2(1H)-one FORMUL LHL C25 H28 Cl2 N6 O2 RESIDUE LHO 42 CONECT P 4 OP2 OP3 O5' OP1 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 C1' CONECT S1 1 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 N1 S1 C4 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 C7 H110 H210 H310 CONECT OP2 2 P HOP2 CONECT C2' 4 C1' C3' H12' H22' CONECT OP3 2 P HOP3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H110 1 C10 CONECT H210 1 C10 CONECT H310 1 C10 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT OP1 1 P END HET LHO 42 HETNAM LHO 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 LHO -6-methylisoquinoline-1(2H)-thione FORMUL LHO C15 H18 N1 O6 P1 S1 RESIDUE LHP 75 CONECT O3 2 C3 C26 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 O3 C2 C4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C10 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C14 H13 CONECT C9 4 C8 C10 C11 H14 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C13 C16 C20 H24 CONECT C18 4 C13 H25 H26 H27 CONECT C19 4 C10 H28 H29 H30 CONECT C20 4 C17 C21 C22 H31 CONECT C21 4 C20 H32 H33 H34 CONECT C22 4 C20 C23 H35 H36 CONECT C23 4 C22 C24 H37 H38 CONECT C24 3 C23 OT1 OT2 CONECT C26 3 O3 C27 O25 CONECT C27 4 C26 C28 H39 H40 CONECT C28 4 C27 H41 H42 H43 CONECT OT1 1 C24 CONECT OT2 2 C24 H44 CONECT O25 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C28 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 OT2 END HET LHP 75 HETSYN LHP Lithocholic acid propionate HETNAM LHP (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid FORMUL LHP C27 H44 O4 RESIDUE LHU 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET LHU 34 HETNAM LHU L-URIDINE-5'-MONOPHOSPHATE FORMUL LHU C9 H13 N2 O9 P1 RESIDUE LHY 28 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 O2 H2N CONECT O2 2 N2 H2O CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT H2N 1 N2 CONECT H2O 1 O2 END HET LHY 28 HETNAM LHY L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE FORMUL LHY C10 H12 N2 O4 RESIDUE LI 1 END HET LI 1 HETNAM LI LITHIUM ION FORMUL LI Li1 1+ RESIDUE LI0 88 CONECT C1 4 C2 C5 H11 H12A CONECT C2 4 C1 C3 O5 C30 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C5 C6 CONECT C5 4 C1 N1 H51 H52 CONECT C6 3 N1 C7 C9 CONECT C7 3 C6 C27 H7 CONECT C8 3 C9 C28 H8 CONECT C9 3 C6 C8 H9 CONECT C10 3 O1 N2 C28 CONECT O1 1 C10 CONECT N2 3 C10 S14 HN2 CONECT S14 4 N2 C11 O2 O3 CONECT C11 3 S14 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O2 1 S14 CONECT O3 1 S14 CONECT N3 3 C13 O24 O4 CONECT O24 1 N3 CONECT O4 1 N3 CONECT N4 3 C14 C17 HN4 CONECT C17 4 N4 C18 C25 C26 CONECT C18 4 C17 S1 H181 H182 CONECT S1 2 C18 C20 CONECT C19 3 C20 C24 H19 CONECT C20 3 S1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 H251 H252 H253 CONECT C26 4 C17 H261 H262 H263 CONECT C27 3 C7 C28 H27 CONECT C28 3 C8 C10 C27 CONECT O5 2 C2 C29 CONECT C29 4 O5 H291 H292 H293 CONECT C30 4 C2 C34 H301 H302 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET LI0 88 HETNAM LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETH HETNAM 2 LI0 YL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BE HETNAM 3 LI0 NZAMIDE FORMUL LI0 C36 H40 N4 O6 S2 RESIDUE LI1 131 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 HO3 CONECT C41 4 O2 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C55 H531 H532 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET LI1 131 HETSYN LI1 LIPID FRAGMENT HETNAM LI1 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TR HETNAM 2 LI1 IMETHYLHEXADECAN-16-YL]GLYCEROL FORMUL LI1 C42 H86 O3 RESIDUE LI2 58 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N29 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C28 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C27 CONECT N15 3 C14 C17 H15 CONECT C17 3 N15 C18 H17 CONECT C18 3 C17 C19 C27 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C14 C18 C28 CONECT C28 3 C11 C27 H28 CONECT N29 3 C4 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET LI2 58 HETNAM LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H HETNAM 2 LI2 -INDOL-5-YL]BENZAMIDE FORMUL LI2 C26 H25 F1 N4 O2 RESIDUE LI3 43 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C19 CONECT N15 3 C14 C17 H15 CONECT C17 3 N15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C11 C19 H20 CONECT N21 3 C4 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET LI3 43 HETNAM LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE FORMUL LI3 C19 H18 F1 N3 O2 RESIDUE LI4 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 N12 N3 CONECT C6 3 C1 N3 H6 CONECT O10 2 C3 C9 CONECT N12 3 C4 H121 H122 CONECT C13 3 C15 C19 H13 CONECT C15 3 C13 C16 C23 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C23 3 C15 C24 C9 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT N3 2 C4 C6 CONECT C9 4 O10 C23 H9C1 H9C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H9C1 1 C9 CONECT H9C2 1 C9 END HET LI4 33 HETNAM LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE FORMUL LI4 C16 H14 N2 O1 RESIDUE LI5 27 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3P HP1 CONECT O1P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O30 C30 CONECT O30 1 C4 CONECT C30 3 C4 O5 C31 CONECT O5 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 xxCONECT H2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HP1 1 P END HET LI5 27 HETNAM LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE FORMUL LI5 C7 H13 O6 P1 RESIDUE LI6 23 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C5 C7 C1 CONECT C7 3 C6 C8 O14 CONECT C8 3 C7 C9 O13 CONECT O12 1 C9 CONECT C9 3 C8 O12 N10 CONECT O13 2 C8 H13 CONECT N10 3 C5 C9 C11 CONECT C11 4 N10 H111 H112 H113 CONECT O14 2 C7 H14 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H13 1 O13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 O14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET LI6 23 HETNAM LI6 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE FORMUL LI6 C10 H9 N1 O3 RESIDUE LI7 28 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 C1 CONECT C8 3 O18 C9 N7 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT O18 1 C8 CONECT C9 3 C5 C8 N10 CONECT N7 3 C6 C8 HN7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C16 3 C15 C11 H16 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H17 1 O17 CONECT H16 1 C16 END HET LI7 28 HETNAM LI7 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE FORMUL LI7 C14 H10 N2 O2 RESIDUE LI8 66 CONECT C1 3 C2 C6 BR7 CONECT C2 3 C1 N3 N25 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT BR7 1 C1 CONECT N8 3 C4 C10 HN8 CONECT C10 3 N8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C12 C18 H16 CONECT C18 3 N16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C24 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N20 C23 H241 H242 CONECT N25 3 C2 C27 H25 CONECT C27 4 N25 C28 H271 H272 CONECT C28 4 C27 C33 H281 H282 CONECT N29 3 C31 C33 H29 CONECT C31 3 N29 O32 C34 CONECT O32 1 C31 CONECT C33 4 C28 N29 H331 H332 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 C34 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 H391 H392 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 N29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 END HET LI8 66 HETNAM LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PH HETNAM 2 LI8 ENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMAL HETNAM 3 LI8 ONAMIDE FORMUL LI8 C23 H31 Br1 N8 O3 RESIDUE LI9 64 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 F9 CONECT C6 3 C2 C3 H6 CONECT C7 3 C3 C13 C16 CONECT F9 1 C5 CONECT N10 3 C11 C16 N17 CONECT C11 4 N10 C20 C21 H11 CONECT C12 4 N17 H121 H122 H123 CONECT C13 3 C7 C14 N17 CONECT C14 3 C13 N23 C26 CONECT O15 1 C16 CONECT C16 3 C7 N10 O15 CONECT N17 3 N10 C12 C13 CONECT C18 4 C21 N22 H181 H182 CONECT C19 4 C20 N22 H191 H192 CONECT C20 4 C11 C19 H201 H202 CONECT C21 4 C11 C18 H211 H212 CONECT N22 3 C18 C19 H22 CONECT N23 2 C14 C27 CONECT C24 3 C26 N28 H24 CONECT N25 3 C27 C29 H25 CONECT C26 3 C14 C24 H26 CONECT C27 3 N23 N25 N28 CONECT N28 2 C24 C27 CONECT C29 4 N25 C30 C31 H29 CONECT C30 3 C29 C33 C34 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 C35 C36 H32 CONECT C33 3 C30 C36 H33 CONECT C34 3 C30 C35 H34 CONECT C35 3 C32 C34 H35 CONECT C36 3 C32 C33 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET LI9 64 HETNAM LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]A HETNAM 2 LI9 MINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PY HETNAM 3 LI9 RAZOL-3-ONE FORMUL LI9 C27 H29 F1 N6 O1 RESIDUE LIA 51 CONECT N1 3 C2 C6 S27 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 N13 N26 CONECT N13 2 C8 C12 CONECT C14 3 C11 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 F24 CONECT C18 3 C17 C19 F25 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 H231 H232 H233 CONECT F24 1 C17 CONECT F25 1 C18 CONECT N26 3 C12 H261 H262 CONECT S27 4 N1 C28 O29 O30 CONECT C28 4 S27 H281 H282 H283 CONECT O29 1 S27 CONECT O30 1 S27 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LIA 51 HETNAM LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYR HETNAM 2 LIA IMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE FORMUL LIA C18 H21 F2 N5 O4 S1 RESIDUE LIB 58 CONECT N1 3 C1 C2 C3 CONECT C4 3 C7 C8 O13 CONECT C5 3 C8 C2 H5 CONECT C6 3 C7 C2 H6 CONECT C7 3 C4 C6 H7 CONECT C8 3 C4 C5 H8 CONECT C20 3 C24 C23 N19 CONECT C22 3 C26 C25 H22 CONECT C24 3 C20 CL28 C25 CONECT C26 3 C22 C23 H26 CONECT CL28 1 C24 CONECT C25 3 C22 C24 H25 CONECT C23 3 C20 C26 H23 CONECT N19 3 C20 C1 HN19 CONECT C1 3 N1 N19 O18 CONECT O18 1 C1 CONECT C2 3 N1 C5 C6 CONECT O13 2 C4 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C3 3 N1 C32 N33 CONECT C32 3 C3 C37 H32 CONECT C37 3 C32 N38 H37 CONECT N38 2 C37 C34 CONECT C34 3 N38 N33 N35 CONECT N33 2 C3 C34 CONECT N35 3 C34 C40 HN35 CONECT C40 4 N35 C43 C42 H40 CONECT C43 4 C40 H431 H432 H433 CONECT C42 4 C40 C47 C46 O45 CONECT C47 4 C42 H471 H472 H473 CONECT C46 4 C42 H461 H462 H463 CONECT O45 2 C42 HO45 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT HN19 1 N19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H32 1 C32 CONECT H37 1 C37 CONECT HN35 1 N35 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO45 1 O45 END HET LIB 58 HETSYN LIB 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LIB 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR HETNAM 2 LIB OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA FORMUL LIB C23 H26 Cl1 N5 O3 RESIDUE LIC 61 CONECT N1 3 C1 C2 C3 CONECT C7 4 C9 N5 H71 H72 CONECT C13 3 C14 C9 H13 CONECT C15 3 C12 C11 H15 CONECT C21 3 C24 C25 O30 CONECT C22 3 C2 C25 H22 CONECT C24 3 C21 C23 H24 CONECT CL16 1 C12 CONECT C12 3 C15 CL16 C9 CONECT C11 3 C15 C14 H11 CONECT C14 3 C13 C11 H14 CONECT C9 3 C7 C13 C12 CONECT N5 3 C7 C1 HN5 CONECT C1 3 N1 N5 O4 CONECT O4 1 C1 CONECT C2 3 N1 C22 C23 CONECT C25 3 C21 C22 H25 CONECT O30 2 C21 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C23 3 C24 C2 H23 CONECT C3 3 N1 C35 N42 CONECT C35 3 C3 C37 H35 CONECT C37 3 C35 N39 H37 CONECT N39 2 C37 C41 CONECT C41 3 N39 N42 N36 CONECT N42 2 C3 C41 CONECT N36 3 C41 C43 HN36 CONECT C43 4 N36 C45 C47 H43 CONECT C45 4 C43 H451 H452 H453 CONECT C47 4 C43 C53 O52 C51 CONECT C53 4 C47 H531 H532 H533 CONECT O52 2 C47 HO52 CONECT C51 4 C47 H511 H512 H513 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H23 1 C23 CONECT H35 1 C35 CONECT H37 1 C37 CONECT HN36 1 N36 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HO52 1 O52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET LIC 61 HETSYN LIC 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LIC 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR HETNAM 2 LIC OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA FORMUL LIC C24 H28 Cl1 N5 O3 RESIDUE LID 43 CONECT C5 3 N14 N6 N4 CONECT C8 3 N12 N7 N9 CONECT C10 4 N7 C11 H101 H102 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 C21 C25 CONECT C15 3 C20 C16 N14 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 F27 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT F28 1 C16 CONECT C16 3 C15 C17 F28 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT F27 1 C20 CONECT N14 3 C5 C15 H14 CONECT N6 2 C5 C1 CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 C2 CONECT N7 3 C8 C10 C3 CONECT C11 4 C10 H111 H112 H113 CONECT C2 3 C3 C1 N9 CONECT C1 3 N6 C2 H1 CONECT N9 2 C8 C2 CONECT C23 3 C22 C24 H23 CONECT C25 3 C13 C24 CL26 CONECT CL26 1 C25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H1 1 C1 CONECT H23 1 C23 END HET LID 43 HETSYN LID 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LID 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-E HETNAM 2 LID THYL-9H-PURINE-1,7-DIIUM FORMUL LID C19 H15 Cl1 F2 N6 RESIDUE LIE 45 CONECT C5 3 N2 N4 O9 CONECT C6 3 C3 N8 N2 CONECT C7 4 C26 N8 C25 H7 CONECT C10 3 N12 N11 N8 CONECT N12 3 C10 C34 HN12 CONECT C13 3 C15 O9 C16 CONECT C15 3 C13 F19 C18 CONECT C17 3 C14 C16 H17 CONECT C26 4 C7 H261 H262 H263 CONECT F40 1 C36 CONECT C36 3 F40 C39 C34 CONECT C39 3 C36 C35 H39 CONECT C35 3 C39 C38 H35 CONECT C38 3 C35 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 N12 C36 C37 CONECT N11 2 C10 C3 CONECT C3 3 C6 N11 C1 CONECT C1 3 C3 N4 H1 CONECT N8 3 C6 C7 C10 CONECT C25 4 C7 H251 H252 H253 CONECT N2 2 C5 C6 CONECT N4 2 C5 C1 CONECT O9 2 C5 C13 CONECT F19 1 C15 CONECT C18 3 C15 C14 H18 CONECT C14 3 C17 C18 H14 CONECT C16 3 C13 C17 F20 CONECT F20 1 C16 CONECT H7 1 C7 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 C18 CONECT H14 1 C14 END HET LIE 45 HETNAM LIE 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL- HETNAM 2 LIE 9H-PURIN-8-AMINE FORMUL LIE C20 H16 F3 N5 O1 RESIDUE LIF 58 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 F11 C7 CONECT F11 1 C8 CONECT C7 3 C6 C8 N12 CONECT N12 3 C7 C13 H12 CONECT C13 3 N12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 C30 CONECT C23 3 C22 C32 O24 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O38 2 C35 C39 CONECT C39 4 O38 H391 H392 H393 CONECT O24 2 C23 C25 CONECT C25 3 O24 N26 C30 CONECT N26 2 C25 C27 CONECT C30 3 C22 C25 C29 CONECT C29 3 C30 N31 N28 CONECT N31 3 C29 H311 H312 CONECT N28 2 C29 C27 CONECT C27 3 N26 N28 H27 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H27 1 C27 END HET LIF 58 HETSYN LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMID HETSYN 2 LIF IN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL] HETSYN 3 LIF UREA HETNAM LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5 HETNAM 2 LIF -YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA FORMUL LIF C27 H19 F4 N5 O3 RESIDUE LIG 29 CONECT N1 3 N3 C6 HN1 CONECT N3 2 N1 C4 CONECT C4 3 N3 C5 C21 CONECT C5 3 C4 C6 C17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C10 HC8 CONECT C10 3 C8 N12 HC10 CONECT N12 2 C10 C13 CONECT C13 3 N12 C15 HC13 CONECT C15 3 C7 C13 HC15 CONECT C17 4 C5 C20 H171 H172 CONECT C20 3 C17 C21 C28 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 HC22 CONECT C24 3 C22 C26 HC24 CONECT C26 3 C24 C28 HC26 CONECT C28 3 C20 C26 HC28 CONECT HN1 1 N1 CONECT HC8 1 C8 CONECT HC10 1 C10 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC22 1 C22 CONECT HC24 1 C24 CONECT HC26 1 C26 CONECT HC28 1 C28 END HET LIG 29 HETNAM LIG 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE FORMUL LIG C15 H11 N3 RESIDUE LIH 42 CONECT C4A 3 C4 C8A C5 CONECT C4 3 C4A N3 N4 CONECT C2 3 N3 N1 N2 CONECT C8A 3 C4A N1 N8 CONECT C5 3 C4A C6 C5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H71 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C5' 3 C6' C4X N10 CONECT C6' 3 C5' C7' H6'1 CONECT C7' 3 C6' C8' H7'1 CONECT C8' 3 C7' C8X H8'1 CONECT C9 4 C6 N10 H91 H92 CONECT C4' 3 C4X C3' H4'1 CONECT C4X 3 C5' C4' C8X CONECT C8X 3 C8' C4X N1' CONECT C2' 3 C3' N1' H2'1 CONECT C3' 3 C4' C2' H3'1 CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N1' 2 C8X C2' CONECT N10 3 C5' C9 H101 CONECT N4 3 C4 H41 H42 CONECT N2 3 C2 H21 H22 CONECT H71 1 C7 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6'1 1 C6' CONECT H7'1 1 C7' CONECT H8'1 1 C8' CONECT H91 1 C9 CONECT H92 1 C9 CONECT H4'1 1 C4' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H101 1 N10 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H21 1 N2 CONECT H22 1 N2 END HET LIH 42 HETSYN LIH SRI-9439 HETNAM LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[ HETNAM 2 LIH 2,3-D]PYRIMIDINE FORMUL LIH C18 H17 N7 RESIDUE LII 44 CONECT C4A 3 C4 C8A C5 CONECT C4 3 C4A N3 N4 CONECT C2 3 N3 N1 N16 CONECT C8A 3 C4A N1 N8 CONECT C5 3 C4A C6 C5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H71 CONECT C5A 4 C5 H51 H52 H53 CONECT C9 3 C6 C10 H91 CONECT C1' 3 C2' C6' C10 CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6'1 CONECT C10 3 C9 C1' H101 CONECT C2X 4 O2' H2A1 H2A2 H2A3 CONECT C5X 4 O5' H5'1 H5'2 H5'3 CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N4 3 C4 H41 H42 CONECT N16 3 C2 H161 H162 CONECT O2' 2 C2' C2X CONECT O5' 2 C5' C5X CONECT H71 1 C7 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H91 1 C9 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H101 1 C10 CONECT H2A1 1 C2X CONECT H2A2 1 C2X CONECT H2A3 1 C2X CONECT H5'1 1 C5X CONECT H5'2 1 C5X CONECT H5'3 1 C5X CONECT H41 1 N4 CONECT H42 1 N4 CONECT H161 1 N16 CONECT H162 1 N16 END HET LII 44 HETSYN LII SRI-9662 HETNAM LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5 HETNAM 2 LII -METHYLPYRIDO[2,3-D]PYRIMIDINE FORMUL LII C18 H19 N5 O2 RESIDUE LIJ 96 CONECT C4 4 C5 H41 H42 H43 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C3 S8 H7 CONECT C10 4 C9 C11 N40 H10 CONECT N12 3 C13 C11 HN12 CONECT C13 4 N12 C21 C14 H13 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 C22 O21 H21 CONECT C22 4 C21 N23 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C7 C2 H31 H32 CONECT S8 4 C7 O8B O8A C9 CONECT O8B 1 S8 CONECT O8A 1 S8 CONECT C9 4 C10 S8 H91 H92 CONECT C11 3 C10 N12 O11 CONECT O11 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O21 2 C21 HO21 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C24 C26 C30 CONECT C27 3 C26 C28 O27 CONECT O27 2 C27 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 O27 H311 H312 H313 CONECT N40 3 C10 C41 HN40 CONECT C41 3 N40 O42 O43 CONECT O42 1 C41 CONECT O43 2 C41 C44 CONECT C44 4 O43 C45 H441 H442 CONECT C45 3 C44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HN23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN40 1 N40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET LIJ 96 HETNAM LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHO HETNAM 2 LIJ XYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)S HETNAM 3 LIJ ULFONYL]METHYL}ETHYL]CARBAMATE FORMUL LIJ C36 H49 N3 O7 S1 RESIDUE LIK 34 CONECT O1 2 C21 HO1 CONECT C21 3 O1 O2 C14 CONECT O2 1 C21 CONECT C14 4 C21 C12 H141 H142 CONECT C12 3 C14 CC1 C7 CONECT CC1 3 C12 HC11 HC12 CONECT C7 4 C12 C1 H71 H72 CONECT C1 4 C7 C2 H11 H12 CONECT C2 3 C1 CC3 C3 CONECT CC3 3 C2 HC31 HC32 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET LIK 34 HETNAM LIK 3,6-BIS(METHYLENE)DECANOIC ACID FORMUL LIK C12 H20 O2 RESIDUE LIL 86 CONECT C1E 3 C2E O1E O3E CONECT C2E 4 C1E C3E H2E1 H2E2 CONECT C3E 4 C2E C4E O2E H3E1 CONECT C4E 4 C3E C5E H4E1 H4E2 CONECT C5E 4 C4E C6E H5E1 H5E2 CONECT C6E 4 C5E C7E H6E1 H6E2 CONECT C7E 4 C6E C8E H7E1 H7E2 CONECT C8E 4 C7E C9E H8E1 H8E2 CONECT C9E 4 C8E C0S H9E1 H9E2 CONECT C0S 4 C9E C1S H0S1 H0S2 CONECT C1S 4 C0S C2S H1S1 H1S2 CONECT C2S 4 C1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S H5S1 H5S2 H5S3 CONECT O1E 1 C1E CONECT O2E 2 C3E C1F CONECT C1F 3 O2E C2F O1F CONECT C2F 4 C1F C3F H2F1 H2F2 CONECT C3F 4 C2F C4F H3F1 H3F2 CONECT C4F 4 C3F C5F H4F1 H4F2 CONECT C5F 4 C4F C6F H5F1 H5F2 CONECT C6F 4 C5F C7F H6F1 H6F2 CONECT C7F 4 C6F C8F H7F1 H7F2 CONECT C8F 4 C7F C9F H8F1 H8F2 CONECT C9F 4 C8F C0T H9F1 H9F2 CONECT C0T 4 C9F C1T H0T1 H0T2 CONECT C1T 4 C0T C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T H3T1 H3T2 H3T3 CONECT O1F 1 C1F CONECT O3E 2 C1E HO3 CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E1 1 C3E CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H7E1 1 C7E CONECT H7E2 1 C7E CONECT H8E1 1 C8E CONECT H8E2 1 C8E CONECT H9E1 1 C9E CONECT H9E2 1 C9E CONECT H0S1 1 C0S CONECT H0S2 1 C0S CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H5S3 1 C5S CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H4F1 1 C4F CONECT H4F2 1 C4F CONECT H5F1 1 C5F CONECT H5F2 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT H7F1 1 C7F CONECT H7F2 1 C7F CONECT H8F1 1 C8F CONECT H8F2 1 C8F CONECT H9F1 1 C9F CONECT H9F2 1 C9F CONECT H0T1 1 C0T CONECT H0T2 1 C0T CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H3T3 1 C3T CONECT HO3 1 O3E END HET LIL 86 HETNAM LIL 2-TRIDECANOYLOXY-PENTADECANOIC ACID FORMUL LIL C28 H54 O4 RESIDUE LIM 46 CONECT C1J 3 C2J O1J O3J CONECT C2J 4 C1J C3J H2J1 H2J2 CONECT C3J 3 C2J C4J O2J CONECT C4J 4 C3J C5J H4J1 H4J2 CONECT C5J 4 C4J C6J H5J1 H5J2 CONECT C6J 4 C5J C7J H6J1 H6J2 CONECT C7J 4 C6J C8J H7J1 H7J2 CONECT C8J 4 C7J C9J H8J1 H8J2 CONECT C9J 4 C8J C0X H9J1 H9J2 CONECT C0X 4 C9J C1X H0X1 H0X2 CONECT C1X 4 C0X C2X H1X1 H1X2 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X C4X H3X1 H3X2 CONECT C4X 4 C3X C5X H4X1 H4X2 CONECT C5X 4 C4X H5X1 H5X2 H5X3 CONECT O1J 1 C1J CONECT O2J 1 C3J CONECT O3J 2 C1J HO3 CONECT H2J1 1 C2J CONECT H2J2 1 C2J CONECT H4J1 1 C4J CONECT H4J2 1 C4J CONECT H5J1 1 C5J CONECT H5J2 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H7J1 1 C7J CONECT H7J2 1 C7J CONECT H8J1 1 C8J CONECT H8J2 1 C8J CONECT H9J1 1 C9J CONECT H9J2 1 C9J CONECT H0X1 1 C0X CONECT H0X2 1 C0X CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X1 1 C3X CONECT H3X2 1 C3X CONECT H4X1 1 C4X CONECT H4X2 1 C4X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H5X3 1 C5X CONECT HO3 1 O3J END HET LIM 46 HETNAM LIM 3-OXO-PENTADECANOIC ACID FORMUL LIM C15 H28 O3 RESIDUE LIN 13 CONECT C1I 3 C2I O1I O3I CONECT C2I 4 C1I C3I H2I1 H2I2 CONECT C3I 3 C2I C4I O2I CONECT C4I 4 C3I H4I1 H4I2 H4I3 CONECT O1I 1 C1I CONECT O2I 1 C3I CONECT O3I 2 C1I HO3 CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H4I1 1 C4I CONECT H4I2 1 C4I CONECT H4I3 1 C4I CONECT HO3 1 O3I END HET LIN 13 HETNAM LIN 3-OXO-BUTYRIC ACID FORMUL LIN C4 H6 O3 RESIDUE LIO 110 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 xxCONECT HOP1 1 O1P END HET LIO 110 HETNAM LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CH HETNAM 2 LIO OLINE FORMUL LIO C33 H67 N1 O8 P1 1+ RESIDUE LIP 27 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT P1 4 O1 O7 O8 O9 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT O7 1 P1 CONECT O8 1 P1 CONECT O9 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET LIP 27 HETNAM LIP L-MYO-INOSITOL-1-PHOSPHATE FORMUL LIP C6 H11 O9 P1 2- RESIDUE LIQ 87 CONECT C7 4 C3 S8 H71 H72 CONECT C10 4 C9 C11 N40 H10 CONECT N12 3 C13 C11 HN12 CONECT C13 4 N12 C21 C14 H13 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 F17 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 C22 O4 H21 CONECT C22 4 C21 N23 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C26 3 C25 C27 H26 CONECT C28 4 C27 C32 H281 H282 CONECT C1 4 C1A C2 H11 H12 CONECT C1A 4 C1 H1A1 H1A2 H1A3 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C7 C2 H31A H32 CONECT S8 4 C7 O1 O2 C9 CONECT O1 1 S8 CONECT O2 1 S8 CONECT C9 4 C10 S8 H91 H92 CONECT C11 3 C10 N12 O3 CONECT O3 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 F19 CONECT O4 2 C21 HO4 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C24 C26 C31 CONECT C27 3 C26 C28 C29 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 4 C28 H321 H322 H323 CONECT N40 3 C10 C41 HN40 CONECT C41 3 N40 O5 C43 CONECT O5 1 C41 CONECT F19 1 C19 CONECT F17 1 C17 CONECT C43 3 C41 C45 C48 CONECT C45 3 C43 N44 H45 CONECT N44 2 C45 C46 CONECT C46 3 N44 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT HN23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HN40 1 N40 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 END HET LIQ 87 HETNAM LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLB HETNAM 2 LIQ ENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSUL HETNAM 3 LIQ FONYL)METHYL]ETHYL}NICOTINAMIDE FORMUL LIQ C33 H42 F2 N4 O5 S1 RESIDUE LIR 48 CONECT C4 3 C3 N5 O10 CONECT C7 3 N12 N6 N8 CONECT N12 3 C7 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C15 4 C14 C16 H151 H152 CONECT C17 4 N12 C16 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 2 C25 N27 CONECT C1 3 C2 N5 O9 CONECT C2 3 C1 C3 N6 CONECT C3 3 C4 C2 N8 CONECT N5 3 C4 C1 C11 CONECT N6 3 C7 C2 C19 CONECT N8 3 C7 C3 HN8 CONECT O9 1 C1 CONECT O10 1 C4 CONECT C11 4 N5 H111 H112 H113 CONECT C14 4 C13 C15 N18 H14 CONECT C16 4 C15 C17 H161 H162 CONECT N18 3 C14 H181 H182 CONECT C19 4 C20 N6 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 C26 CONECT N27 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 END HET LIR 48 HETNAM LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METH HETNAM 2 LIR YL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1 HETNAM 3 LIR -IUM FORMUL LIR C19 H21 N6 O2 1+ RESIDUE LIS 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD OD1 HG CONECT C 3 CA O OXT CONECT CD 4 CG OD1 HDC1 HDC2 CONECT O 2 C H CONECT OXT 1 C CONECT OD1 2 CG CD CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H 1 O END HET LIS 18 HETSYN LIS 3-OXIRAN-2YLALANINE HETNAM LIS (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID FORMUL LIS C5 H9 N1 O3 RESIDUE LIT 23 CONECT C1 3 C2 O15 N16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O15 CONECT C5 3 C4 N6 O14 CONECT N6 2 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 S9 O14 CONECT S9 2 C8 C10 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT O14 2 C5 C8 CONECT O15 2 C1 C4 CONECT N16 3 C1 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET LIT 23 HETNAM LIT {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC HETNAM 2 LIT ACID FORMUL LIT C8 H5 N3 O6 S1 RESIDUE LIU 77 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 C7 C8 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 4 C1 N5 H61 H62 CONECT C7 4 C2 H71 H72 H73 CONECT C8 4 C2 H81 H82 H83 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 S18 HN17 CONECT S18 4 N17 C19 O38 O39 CONECT C19 3 S18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N35 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N25 3 C22 C26 HN25 CONECT C26 4 N25 C27 C40 C41 CONECT C27 4 C26 S28 H271 H272 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT N35 3 C21 O36 O37 CONECT O36 1 N35 CONECT O37 1 N35 CONECT O38 1 S18 CONECT O39 1 S18 CONECT C40 4 C26 H401 H402 H403 CONECT C41 4 C26 H411 H412 H413 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET LIU 77 HETNAM LIU N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitro HETNAM 2 LIU phenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamid HETNAM 3 LIU e FORMUL LIU C30 H36 N4 O5 S2 RESIDUE LIV 107 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C62 C22 H12 CONECT N12 3 C12 H121 H122 CONECT C62 4 C12 O62 C52 H62 CONECT O62 2 C62 H2 CONECT C52 4 C62 O52 C42 H52 CONECT O52 2 C52 C13 CONECT C42 4 O11 C52 C32 H42 CONECT C32 4 C42 N32 C22 H32 CONECT N32 3 C32 H321 H322 CONECT C22 4 C12 C32 H221 H222 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H1 CONECT C33 4 C23 C43 O33 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 H53 CONECT C44 4 O44 C34 C54 H44 CONECT O44 2 C44 C15 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 H4 CONECT C24 4 C34 N24 C14 H24 CONECT N24 3 C24 H241 H242 CONECT C14 4 C24 O33 O54 H14 CONECT O33 2 C33 C14 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H11A H12A CONECT N64 3 C64 H641 H642 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 C35 O25 H25 CONECT C35 4 C25 C45 O35 H35 CONECT C45 4 C35 C55 O45 H45 CONECT C55 4 C45 C65 O55 H55 CONECT C65 4 C55 O65 H651 H652 CONECT O25 2 C25 H7 CONECT O35 2 C35 H6 CONECT O45 2 C45 H5 CONECT O55 2 C15 C55 CONECT O65 2 C65 H65 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H41 1 C41 CONECT H3 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H62 1 C62 CONECT H2 1 O62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H1 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H44 1 C44 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H11A 1 C64 CONECT H12A 1 C64 CONECT H641 1 N64 CONECT H642 1 N64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H7 1 O25 CONECT H6 1 O35 CONECT H5 1 O45 CONECT H65 1 O65 END HET LIV 107 HETSYN LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-GLUCOPYRAN HETSYN 2 LIV OSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-2,6-DIAMINO HETSYN 3 LIV -2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-RIBOFURAN HETSYN 4 LIV OSYL-(1,5)-2-DEOXY-D-STREPTAMINE HETNAM LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOME HETNAM 2 LIV THYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO- HETNAM 3 LIV 2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TE HETNAM 4 LIV TRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HY HETNAM 5 LIV DROXY-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDR HETNAM 6 LIV OXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETR HETNAM 7 LIV AHYDRO-2H-PYRAN-3,4,5-TRIOL FORMUL LIV C29 H55 N5 O18 RESIDUE LIW 93 CONECT C 3 C1 C5 H CONECT C1 3 C C2 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C C4 H5 CONECT N 3 C1 C8 C11 CONECT C6 3 C4 N1 O CONECT N1 3 C6 S HN1 CONECT S 4 N1 C7 O1 O2 CONECT C7 3 S C13 C17 CONECT C8 4 N C9 H81 H82 CONECT C9 4 C8 N2 H91 H92 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 N C10 H111 H112 CONECT C12 4 N2 C32 H121 H122 CONECT O 1 C6 CONECT O1 1 S CONECT O2 1 S CONECT C13 3 C7 C14 H13 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C7 C16 H17 CONECT N3 3 C14 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT N4 3 C15 C18 HN4 CONECT C18 4 N4 C19 C20 C27 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 S1 H201 H202 CONECT S1 2 C20 C21 CONECT C21 3 S1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C18 H271 H272 H273 CONECT C28 3 C29 C33 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C12 C31 C33 CONECT C33 3 C28 C32 C39 CONECT C34 3 C35 C39 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C33 C34 C38 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET LIW 93 HETNAM LIW 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-D HETNAM 2 LIW IMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFON HETNAM 3 LIW YL]BENZAMIDE FORMUL LIW C40 H41 N5 O5 S2 RESIDUE LIX 82 CONECT N1 2 C1 C2 CONECT N3 3 C20 C1 HN3 CONECT C4 3 C1 C3 C12 CONECT C5 4 C6 C3 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 N5 C9 CONECT C13 4 C14 H131 H132 H133 CONECT C15 3 N5 O3 C14 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 N6 H211 H212 CONECT C22 4 C14 H221 H222 H223 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C32 C27 CONECT C28 3 C27 C23 H28 CONECT O5 1 S1 CONECT S1 4 O5 O4 C30 N6 CONECT O4 1 S1 CONECT C30 3 S1 C29 C31 CONECT C29 3 C30 C25 H29 CONECT C25 3 C24 C26 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 H32 CONECT C27 3 C26 C28 H27 CONECT C23 3 C24 C28 H23 CONECT N6 3 C21 S1 HN6 CONECT C1 3 N1 N3 C4 CONECT C3 3 C4 C5 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C2 HN41 HN42 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 H161 H162 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT O3 1 C15 CONECT C14 4 C13 C15 C22 O2 CONECT O2 2 C14 C9 CONECT C9 3 C8 C10 O2 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H27 1 C27 CONECT H23 1 C23 CONECT HN6 1 N6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LIX 82 HETNAM LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMET HETNAM 2 LIX HYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN- HETNAM 3 LIX 4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE FORMUL LIX C32 H38 N6 O5 S1 RESIDUE LIY 62 CONECT N1 2 C1 C2 CONECT N3 3 C1 HN31 HN32 CONECT C4 3 C1 C3 C12 CONECT C6 4 C20 C3 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 C9 N5 CONECT C13 4 C9 C14 H131 H132 CONECT C15 4 C21 C14 N5 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 C6 H201 H202 H203 CONECT C21 3 C15 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 3 C21 C25 H26 CONECT C1 3 N1 N3 C4 CONECT C3 3 C4 C6 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C2 HN41 HN42 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT C9 3 C8 C10 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 H161 H162 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LIY 62 HETNAM LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TE HETNAM 2 LIY TRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE FORMUL LIY C25 H31 N5 O1 RESIDUE LIZ 94 CONECT N1 3 C4 C11 C2 CONECT N3 3 C8 C10 C14 CONECT C4 4 N1 C3 H4 H4A CONECT C5 3 C6 O6 O5 CONECT C6 4 C5 N2 H6 H6A CONECT C7 3 C8 O7 O8 CONECT C8 4 N3 C7 H8 H8A CONECT C10 4 N3 C9 H10 H10A CONECT C13 4 C15 C14 N2 H13 CONECT C15 4 C13 C16 H15 H15A CONECT C17 4 C18 C16 H17 H17A CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N4 CONECT C24 3 C19 C23 H24 CONECT C26 3 N4 S1 N5 CONECT C28 4 N5 C29 C30 C27 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 3 C10 O10 O9 CONECT O10 2 C9 HO10 CONECT O9 1 C9 CONECT C14 4 N3 C13 C18 H14 CONECT C18 4 C17 C14 H18 H18A CONECT C16 4 C15 C17 H16 H16A CONECT N2 3 C6 C13 C12 CONECT O6 2 C5 HO6 CONECT O5 1 C5 CONECT C12 4 N2 C11 H12 H12A CONECT C11 4 N1 C12 C25 H11 CONECT C3 3 C4 O4 O3 CONECT O4 2 C3 HO4 CONECT O3 1 C3 CONECT C2 4 N1 C1 H2 H2A CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C25 4 C11 C19 H25 H25A CONECT C19 3 C20 C24 C25 CONECT C23 3 C22 C24 H23 CONECT N4 3 C22 C26 HN4 CONECT S1 1 C26 CONECT N5 3 C26 C28 HN5 CONECT C29 4 C28 O11 H29 H29A CONECT O11 2 C29 HO11 CONECT C30 4 C28 O12 H30 H30A CONECT O12 2 C30 HO12 CONECT C27 4 C28 O13 H27 H27A CONECT O13 2 C27 HO13 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO11 1 O11 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO12 1 O12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO13 1 O13 END HET LIZ 94 HETNAM LIZ N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2 HETNAM 2 LIZ R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bi HETNAM 3 LIZ s(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl HETNAM 4 LIZ }glycine FORMUL LIZ C30 H45 N5 O13 S1 RESIDUE LJ1 33 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAM 3 CAA CAK CAQ CONECT CAK 3 CAM CAP HAK CONECT CAQ 3 CAM OAC CAN CONECT OAC 2 CAQ HOAC CONECT CAN 3 CAQ CAB CAL CONECT CAB 4 CAN HAB HABA HABB CONECT CAL 3 CAN CAP HAL CONECT CAP 3 CAK CAL CAE CONECT CAE 3 CAP CAD HAE CONECT CAD 3 CAE CAO HAD CONECT CAO 3 CAD CAI CAJ CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAO CAH HAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HOAC 1 OAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAL 1 CAL CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET LJ1 33 HETSYN LJ1 3,5-Dimethyl-4-hydroxystilbene HETNAM LJ1 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol FORMUL LJ1 C16 H16 O1 RESIDUE LJ2 27 CONECT CAK 3 CAM CAQ HAK CONECT CAM 3 CAK BRAB CAO CONECT BRAB 1 CAM CONECT CAO 3 CAM OAA CAN CONECT OAA 2 CAO HOAA CONECT CAN 3 CAO BRAC CAL CONECT BRAC 1 CAN CONECT CAL 3 CAN CAQ HAL CONECT CAQ 3 CAK CAL CAE CONECT CAE 3 CAQ CAD HAE CONECT CAD 3 CAE CAP HAD CONECT CAP 3 CAD CAI CAJ CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAP CAH HAJ CONECT HAK 1 CAK CONECT HOAA 1 OAA CONECT HAL 1 CAL CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET LJ2 27 HETSYN LJ2 3,5-Dibromo-4-hydroxystilbene HETNAM LJ2 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol FORMUL LJ2 C14 H10 Br2 O1 RESIDUE LJ3 23 CONECT CAI 3 CAL CAO HAI CONECT CAL 3 CAI BRAB CAK CONECT BRAB 1 CAL CONECT CAK 3 CAL OAA CAM CONECT OAA 2 CAK HOAA CONECT CAM 3 CAK BRAC CAJ CONECT BRAC 1 CAM CONECT CAJ 3 CAM CAO HAJ CONECT CAO 3 CAI CAJ CAN CONECT CAN 3 CAO CAG CAH CONECT CAG 3 CAN CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAN CAF HAH CONECT HAI 1 CAI CONECT HOAA 1 OAA CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET LJ3 23 HETSYN LJ3 3,5-Dibromo-4-hydroxybiphenyl HETNAM LJ3 3,5-dibromobiphenyl-4-ol FORMUL LJ3 C12 H8 Br2 O1 RESIDUE LJ4 24 CONECT CAI 3 CAL CAO HAI CONECT CAL 3 CAI BRAB CAP CONECT BRAB 1 CAL CONECT CAP 3 CAL OAA CAM CONECT OAA 2 CAP HOAA CONECT CAM 3 CAP BRAC CAJ CONECT BRAC 1 CAM CONECT CAJ 3 CAM CAO HAJ CONECT CAO 3 CAI CAJ OAK CONECT OAK 2 CAO CAN CONECT CAN 3 OAK CAG CAH CONECT CAG 3 CAN CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAN CAF HAH CONECT HAI 1 CAI CONECT HOAA 1 OAA CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET LJ4 24 HETSYN LJ4 1,3-Dibromo-2-hydroxy-5-phenoxybenzene HETNAM LJ4 2,6-dibromo-4-phenoxyphenol FORMUL LJ4 C12 H8 Br2 O2 RESIDUE LJ5 27 CONECT CAJ 3 CAO CAN HAJ CONECT CAO 3 CAJ BRAC CAR CONECT BRAC 1 CAO CONECT CAR 3 CAO OAB CAP CONECT OAB 2 CAR HOAB CONECT CAP 3 CAR BRAD CAK CONECT BRAD 1 CAP CONECT CAK 3 CAP CAN HAK CONECT CAN 3 CAJ CAK NAL CONECT NAL 3 CAN CAM HNAL CONECT CAM 3 NAL OAA CAQ CONECT OAA 1 CAM CONECT CAQ 3 CAM CAH CAI CONECT CAH 3 CAQ CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAQ CAG HAI CONECT HAJ 1 CAJ CONECT HOAB 1 OAB CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET LJ5 27 HETNAM LJ5 N-(3,5-dibromo-4-hydroxyphenyl)benzamide FORMUL LJ5 C13 H9 Br2 N1 O2 RESIDUE LJ9 49 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 3 C02 N04 C11 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C20 CONECT C06 3 N05 C07 C11 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 N12 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C03 C06 C10 CONECT N12 3 C08 C13 C19 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 C18 H14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C14 C17 C19 H18 CONECT C19 4 N12 C18 H19 H19A CONECT C20 3 N05 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET LJ9 49 HETNAM LJ9 3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H HETNAM 2 LJ9 )-yl]-1-phenyl-1H-indazole FORMUL LJ9 C21 H24 N4 RESIDUE LJE 50 CONECT C1 3 C2 C6 H1 CONECT F1 1 C7 CONECT N1 2 C9 C10 CONECT O1 2 C16 C18 CONECT C2 3 C1 C3 H2 CONECT F2 1 C7 CONECT N2 2 C10 C11 CONECT O2 1 C8 CONECT C3 3 C2 C4 C7 CONECT F3 1 C7 CONECT N3 2 C16 C17 CONECT C4 3 C3 C5 H4 CONECT N4 3 C8 C21 HN4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 F1 F2 C3 F3 CONECT C8 3 O2 N4 C5 CONECT C9 3 N1 C12 C15 CONECT C10 3 N1 N2 H10 CONECT C11 3 N2 C12 H11 CONECT C12 3 C9 C11 H12 CONECT C13 3 C14 C17 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C9 C14 C16 CONECT C16 3 O1 N3 C15 CONECT C17 3 N3 C13 H17 CONECT C18 3 O1 C19 C23 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 N4 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C19 H24 H24A H24B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET LJE 50 HETNAM LJE N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl HETNAM 2 LJE }-3-(trifluoromethyl)benzamide FORMUL LJE C24 H17 F3 N4 O2 RESIDUE LJF 59 CONECT C10 3 N4 H10 H10A CONECT N4 2 C10 C1 CONECT C1 3 N4 N1 N2 CONECT N1 2 C1 C2 CONECT N2 2 C1 C4 CONECT C4 3 N2 C3 H4 CONECT C3 3 C4 F1 C2 CONECT F1 1 C3 CONECT C2 3 N1 C3 C5 CONECT C5 3 C2 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N3 H8 CONECT N3 2 C8 C9 CONECT C9 3 C5 N3 O1 CONECT O1 2 C9 C11 CONECT C11 3 O1 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 N5 CONECT N5 3 C14 C17 HN5 CONECT C17 3 N5 O2 C18 CONECT O2 1 C17 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 N6 CONECT N6 3 C19 C24 HN6 CONECT C24 3 N6 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN5 1 N5 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET LJF 59 HETNAM LJF N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]p HETNAM 2 LJF yridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide FORMUL LJF C29 H21 F1 N6 O2 RESIDUE LJG 74 CONECT N1 3 C5 C2 HN1 CONECT C5 4 N1 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT C8 4 N7 C9 H8 H8A CONECT C10 4 C9 H10 H10A H10B CONECT C13 3 S12 C18 C14 CONECT C15 3 C16 C14 H15 CONECT C17 3 C18 C16 H17 CONECT C22 4 N4 C23 H22 H22A CONECT C24 4 C23 H24 H24A H24B CONECT C28 3 C27 C29 H28 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C22 C3 S26 CONECT S26 4 N4 O35 O34 C27 CONECT O35 1 S26 CONECT O34 1 S26 CONECT C27 3 C28 S26 C32 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 N33 C29 CONECT N33 3 C30 HN33 HN3A CONECT C29 3 C28 C30 H29 CONECT C23 4 C22 C24 C25 H23 CONECT C25 4 C23 H25 H25A H25B CONECT N7 3 C6 C8 S12 CONECT S12 4 C13 N7 O21 O20 CONECT O21 1 S12 CONECT O20 1 S12 CONECT C18 3 C13 C17 H18 CONECT C16 3 C15 C17 N19 CONECT N19 3 C16 HN19 HN1A CONECT C14 3 C13 C15 H14 CONECT C9 4 C8 C10 C11 H9 CONECT C11 4 C9 H11 H11A H11B CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H28 1 C28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H29 1 C29 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET LJG 74 HETNAM LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpro HETNAM 2 LJG pyl)benzenesulfonamide] FORMUL LJG C24 H39 N5 O4 S2 RESIDUE LJH 76 CONECT N1 3 C5 C2 HN1 CONECT C5 4 N1 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT C8 4 N4 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C14 C12 H13 CONECT C17 3 C18 C16 H17 CONECT C28 3 C27 C29 H28 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C8 C3 S15 CONECT C27 3 C28 C26 H27 CONECT C31 3 C30 C26 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C25 4 N7 C26 H25 H25A CONECT N7 3 C6 C25 S32 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 S15 C21 CONECT C14 3 C13 C9 H14 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT S15 4 N4 C16 O24 O23 CONECT O24 1 S15 CONECT O23 1 S15 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 N22 CONECT N22 3 C19 HN22 HN2A CONECT C12 3 C13 C11 H12 CONECT S32 4 N7 O41 O40 C33 CONECT O41 1 S32 CONECT O40 1 S32 CONECT C33 3 S32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 N39 C35 CONECT N39 3 C36 HN39 HN3A CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C26 3 C27 C31 C25 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H28 1 C28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H12 1 C12 CONECT H38 1 C38 CONECT H37 1 C37 CONECT HN39 1 N39 CONECT HN3A 1 N39 CONECT H35 1 C35 CONECT H34 1 C34 END HET LJH 76 HETNAM LJH N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzen HETNAM 2 LJH esulfonamide) FORMUL LJH C30 H35 N5 O4 S2 RESIDUE LJZ 64 CONECT OAA 1 CBE CONECT OAB 1 CBF CONECT OAC 1 CBG CONECT OAD 1 CBH CONECT CLAE 1 CBK CONECT CLAF 1 CBL CONECT CAG 3 NAY CBI HAG CONECT CAH 3 NAZ CBJ HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAL CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAJ CAP HAL CONECT CAM 3 CAI CBK HAM CONECT CAN 3 CAJ CBL HAN CONECT CAO 3 CAK CBM HAO CONECT CAP 3 CAL CBN HAP CONECT CAQ 3 CAR CBI HAQ CONECT CAR 3 CAQ CBJ HAR CONECT CAS 3 CAT CBI HAS CONECT CAT 3 CAS CBJ HAT CONECT CAU 4 CAW CBE HAU HAUA CONECT CAV 4 CAX CBF HAV HAVA CONECT CAW 4 CAU CBG HAW HAWA CONECT CAX 4 CAV CBH HAX HAXA CONECT NAY 2 CAG NBA CONECT NAZ 2 CAH NBB CONECT NBA 2 NAY CBE CONECT NBB 2 NAZ CBF CONECT NBC 3 CBG CBM HNBC CONECT NBD 3 CBH CBN HNBD CONECT CBE 3 OAA CAU NBA CONECT CBF 3 OAB CAV NBB CONECT CBG 3 OAC CAW NBC CONECT CBH 3 OAD CAX NBD CONECT CBI 3 CAG CAQ CAS CONECT CBJ 3 CAH CAR CAT CONECT CBK 3CLAE CAM CBM CONECT CBL 3CLAF CAN CBN CONECT CBM 3 CAO NBC CBK CONECT CBN 3 CAP NBD CBL CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HNBC 1 NBC CONECT HNBD 1 NBD END HET LJZ 64 HETNAM LJZ 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylyli HETNAM 2 LJZ dene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobu HETNAM 3 LJZ tanamide] FORMUL LJZ C28 H24 Cl2 N6 O4 RESIDUE LK0 104 CONECT C24 3 O31 O25 N23 CONECT O31 1 C24 CONECT O25 2 C24 C26 CONECT C26 4 O25 H26 H26A H26B CONECT N23 3 C24 C22 HN23 CONECT C22 4 N23 C28 C21 H22 CONECT C28 4 C22 C29 C30 C50 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C50 4 C28 H50 H50A H50B CONECT C21 3 C22 O27 N6 CONECT O27 1 C21 CONECT N1 3 C2 C32 HN1 CONECT C4 4 C7 C3 H4 H4A CONECT C5 4 C15 C2 H5 H5A CONECT C7 4 C4 C8 N6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C5 C20 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C4 C2 O51 H3 CONECT N6 3 C21 C7 HN6 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 C44 CONECT C19 3 C20 C18 H19 CONECT C44 3 C18 C45 C49 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT O51 2 C3 HO51 CONECT N34 3 C33 C35 HN34 CONECT C33 4 N34 C38 C32 H33 CONECT C38 4 C33 C39 C40 C43 CONECT C39 4 C38 H39 H39A H39B CONECT C40 4 C38 H40 H40A H40B CONECT C43 4 C38 H43 H43A H43B CONECT C32 3 N1 C33 O37 CONECT O37 1 C32 CONECT C35 3 N34 O41 O36 CONECT O41 1 C35 CONECT O36 2 C35 C42 CONECT C42 4 O36 H42 H42A H42B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HN23 1 N23 CONECT H22 1 C22 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT HN34 1 N34 CONECT H33 1 C33 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET LK0 104 HETNAM LK0 methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbon HETNAM 2 LK0 ylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phen HETNAM 3 LK0 yl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimeth HETNAM 4 LK0 yl-1-oxidanylidene-butan-2-yl]carbamate FORMUL LK0 C39 H53 N5 O7 RESIDUE LK1 51 CONECT O28 1 S11 CONECT S11 4 O28 O27 N C12 CONECT O27 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C12 3 S11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C21 C14 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C14 3 C15 C18 C13 CONECT C13 3 C12 C14 H13 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET LK1 51 HETNAM LK1 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID FORMUL LK1 C19 H23 N1 O7 S1 RESIDUE LK2 51 CONECT O32 1 S11 CONECT S11 4 O32 O33 N C12 CONECT O33 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C16 C19 H18 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT C29 4 C24 C44 H291 H292 CONECT C44 4 C29 H441 H442 H443 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET LK2 51 HETNAM LK2 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID FORMUL LK2 C19 H23 N1 O7 S1 RESIDUE LK3 54 CONECT O28 1 S11 CONECT S11 4 O28 O27 N C12 CONECT O27 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HE1 CONECT C12 3 S11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C21 C14 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C14 3 C15 C18 C13 CONECT C13 3 C12 C14 H13 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C30 H261 H262 CONECT C30 4 C26 H301 H302 H303 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE1 1 OE1 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET LK3 54 HETNAM LK3 N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC A HETNAM 2 LK3 CID FORMUL LK3 C20 H25 N1 O7 S1 RESIDUE LK4 53 CONECT N31 1 C30 CONECT C30 2 N31 C27 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C16 C14 CONECT C16 3 C18 C15 C17 CONECT C17 3 C16 C12 H17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 S11 CONECT S11 4 C12 O33 O32 N CONECT O33 1 S11 CONECT O32 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 END HET LK4 53 HETNAM LK4 N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-G HETNAM 2 LK4 LUTAMIC ACID FORMUL LK4 C23 H20 N2 O7 S1 RESIDUE LK5 49 CONECT C1 4 C3 H11 H12 H13 CONECT C3 4 C1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O4 H51 H52 CONECT O4 2 C5 C6 CONECT C6 4 O4 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 N1 CONECT C13 3 C12 O3 O2 CONECT O3 1 C13 CONECT O2 2 C13 HO2 CONECT N1 3 C12 C14 HN1 CONECT C14 4 C10 N1 C15 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 C2 H161 H162 CONECT C2 4 C16 H21 H22 H23 CONECT C17 3 C15 O1 H17 CONECT O1 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H17 1 C17 END HET LK5 49 HETNAM LK5 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7, HETNAM 2 LK5 7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID FORMUL LK5 C17 H27 N1 O4 RESIDUE LK7 38 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 O1 H4 CONECT O1 1 C4 CONECT C5 4 C3 N1 C9 H5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C7 C8 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 HO3 CONECT C8 3 C6 C9 C13 CONECT C9 4 C5 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 O4 H13 CONECT O4 2 C13 C14 CONECT C14 4 O4 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET LK7 38 HETNAM LK7 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5, HETNAM 2 LK7 6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID FORMUL LK7 C14 H19 N1 O4 RESIDUE LKA 25 CONECT C5 4 S0 C4 C6 H5 CONECT S0 2 C5 C1 CONECT C1 4 S0 N1 C2 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET LKA 25 HETNAM LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE FORMUL LKA C6 H13 N1 O4 S1 RESIDUE LKC 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5T CONECT C5A 4 C5 H5M1 H5M2 H5M3 CONECT O2' 2 C2' C6' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5T 1 O5' CONECT H5M1 1 C5A CONECT H5M2 1 C5A CONECT H5M3 1 C5A CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET LKC 34 HETNAM LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2, HETNAM 2 LKC 5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H) HETNAM 3 LKC -ONE FORMUL LKC C11 H15 N3 O5 RESIDUE LKF 50 CONECT CAL 4 CAO NAH HAL1 HAL2 CONECT CAO 4 CAL OAK HAO1 HAO2 CONECT OAK 2 CAO CAN CONECT CAN 4 OAK CAM HAN1 HAN2 CONECT CAM 4 CAN NAH HAM1 HAM2 CONECT NAH 3 CAL CAM CAC CONECT CAC 3 NAH NAF CAA CONECT NAF 2 CAC CAJ CONECT CAJ 3 NAF CAI HAJ CONECT CAI 3 CAJ NAB HAI CONECT NAB 3 CAI CAA CAE CONECT CAA 3 CAC NAB NAD CONECT NAD 2 CAA CAG CONECT CAG 3 NAD CAP CAE CONECT CAP 4 CAG HAP1 HAP2 HAP3 CONECT CAE 3 NAB CAG CAQ CONECT CAQ 3 CAE CAS CAT CONECT CAS 3 CAQ NAR HAS CONECT CAT 3 CAQ NAU HAT CONECT NAU 2 CAT NAR CONECT NAR 3 CAS NAU CAV CONECT CAV 4 NAR CAW HAV1 HAV2 CONECT CAW 4 CAV CAZ OAX HAW CONECT CAZ 4 CAW HAZ1 HAZ2 HAZ3 CONECT OAX 2 CAW CAY CONECT CAY 4 OAX HAY1 HAY2 HAY3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW 1 CAW CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET LKF 50 HETNAM LKF 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-im HETNAM 2 LKF idazo[1,2-a]pyrazin-8-yl]morpholine FORMUL LKF C18 H24 N6 O2 RESIDUE LKG 37 CONECT N1 3 C10 C11 N2 CONECT N3 2 C10 N4 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 C8 N2 CONECT C8 3 C7 C9 H8 CONECT C10 3 N1 N3 C9 CONECT C13 3 C14 C18 C12 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 O1 CONECT O1 2 C16 HO1 CONECT C18 3 C13 C17 H18 CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 N1 C12 N4 CONECT N2 2 N1 C7 CONECT N4 2 N3 C11 CONECT C9 3 C8 C10 H9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET LKG 37 HETNAM LKG 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl HETNAM 2 LKG ]phenol FORMUL LKG C18 H14 N4 O1 RESIDUE LKJ 127 CONECT C1 3 N1 O1 C11 CONECT N1 3 C1 C2 C5 CONECT O1 1 C1 CONECT C2 4 N1 C3 C6 H2 CONECT N2 3 C6 C7 C10 CONECT O2 1 C17 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C17 C18 HN3 CONECT O3 1 C32 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C16 C31 CONECT O4 2 C53 HO4 CONECT C5 4 N1 C4 H5 H5A CONECT N5 3 C32 C33 C36 CONECT O5 1 C53 CONECT C6 4 C2 N2 H6 H6A CONECT N6 3 C37 C38 C41 CONECT O6 1 C45 CONECT C7 3 N2 C8 H7 CONECT N7 3 C45 C46 HN7 CONECT C8 3 C7 C9 H8 CONECT N8 2 C11 C44 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 C1 N8 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C43 CONECT C14 3 C13 C15 C42 CONECT C15 3 C14 C16 H15 CONECT C16 3 N4 C15 C17 CONECT C17 3 O2 N3 C16 CONECT C18 4 N3 C19 H18 H18A CONECT C19 3 C18 C20 C30 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C30 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C19 C23 H30 CONECT C31 3 N4 C32 C42 CONECT C32 3 O3 N5 C31 CONECT C33 4 N5 C34 C37 H33 CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 N5 C35 H36 H36A CONECT C37 4 N6 C33 H37 H37A CONECT C38 4 N6 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 N6 C40 H41 H41A CONECT C42 3 C14 C31 H42 CONECT C43 3 C13 C44 H43 CONECT C44 3 N8 C43 C45 CONECT C45 3 O6 N7 C44 CONECT C46 4 N7 C47 C53 H46 CONECT C47 4 C46 C48 C52 H47 CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C47 C51 H52 H52A CONECT C53 3 O4 O5 C46 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 END HET LKJ 127 HETNAM LKJ (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2 HETNAM 2 LKJ -(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[( HETNAM 3 LKJ 2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4 HETNAM 4 LKJ ,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic HETNAM 5 LKJ acid FORMUL LKJ C53 H60 N8 O6 RESIDUE LKM 53 CONECT N31 1 C30 CONECT C30 2 N31 C27 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 F2 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C16 C14 CONECT C16 3 C18 C15 C17 CONECT C17 3 C16 C12 H17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 S11 CONECT S11 4 C12 O33 O32 N CONECT O33 1 S11 CONECT O32 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT OXT 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT F2 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 O CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE1 1 OE1 END HET LKM 53 HETNAM LKM N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULF HETNAM 2 LKM ONYL)-D-GLUTAMIC ACID FORMUL LKM C23 H19 F1 N2 O7 S1 RESIDUE LKS 41 CONECT C5 4 S1 C4 C6 H5 CONECT S1 2 C5 C1 CONECT C1 4 S1 N1 C2 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 N2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N2 2 C7 HN2 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN2 1 N2 END HET LKS 41 HETSYN LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM HETNAM LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BRO HETNAM 2 LKS MIDE FORMUL LKS C14 H20 N2 O4 S1 RESIDUE LL1 24 CONECT C4 3 C5 C3 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N11 CONECT N11 3 C3 N12 HN11 CONECT N12 2 N11 C13 CONECT C13 3 C4 N12 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN11 1 N11 END HET LL1 24 HETNAM LL1 3-pyridin-4-yl-1H-indazole FORMUL LL1 C12 H9 N3 RESIDUE LL2 23 CONECT C8 3 C11 C5 H8 CONECT C11 3 C8 C13 H11 CONECT C13 3 C11 C12 H13 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 C5 H9 CONECT C5 3 C8 C9 C2 CONECT C2 4 C5 C1 H2 H2A CONECT C1 3 C2 S4 C3 CONECT S4 2 C1 C7 CONECT C3 3 C1 N6 H3 CONECT N6 2 C3 C7 CONECT C7 3 S4 N6 N10 CONECT N10 3 C7 HN10 HN1A CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN10 1 N10 CONECT HN1A 1 N10 END HET LL2 23 HETSYN LL2 5-Benzyl-thiazol-2-ylmaine HETNAM LL2 5-benzyl-1,3-thiazol-2-amine FORMUL LL2 C10 H10 N2 S1 RESIDUE LL3 44 CONECT C34 3 C43 C36 H34 CONECT C43 3 C34 C41 H43 CONECT C41 3 C43 C39 H41 CONECT C39 3 C41 C37 H39 CONECT C37 3 C39 C36 H37 CONECT C36 3 C34 C37 C01 CONECT C01 4 C36 C04 H01 H01A CONECT C04 3 C01 O06 N05 CONECT O06 1 C04 CONECT N05 3 C04 C18 C07 CONECT C18 4 N05 C15 H18 H18A CONECT C15 4 C18 C13 H15 H15A CONECT C07 4 N05 C10 H07 H07A CONECT C10 4 C07 C13 H10 H10A CONECT C13 4 C15 C10 C21 H13 CONECT C21 3 C13 N25 O22 CONECT N25 2 C21 C24 CONECT O22 2 C21 N23 CONECT N23 2 O22 C24 CONECT C24 3 N25 N23 C26 CONECT C26 3 C24 C27 S33 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C29 S33 H31 CONECT S33 2 C26 C31 CONECT H34 1 C34 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 END HET LL3 44 HETNAM LL3 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]p HETNAM 2 LL3 iperidin-1-yl}ethanone FORMUL LL3 C19 H19 N3 O2 S1 RESIDUE LL4 46 CONECT CAV 4 CAU HAV HAVA HAVB CONECT CAU 4 CAV CAW CAT HAU CONECT CAW 4 CAU HAW HAWA HAWB CONECT CAT 4 CAU CAS HAT HATA CONECT CAS 4 CAT CAQ HAS HASA CONECT CAQ 3 CAS OAR NAN CONECT OAR 1 CAQ CONECT NAN 3 CAQ CAO CAM CONECT CAO 4 NAN CAP HAO HAOA CONECT CAP 4 CAO CAK HAP HAPA CONECT CAM 4 NAN CAL HAM HAMA CONECT CAL 4 CAM CAK HAL HALA CONECT CAK 4 CAP CAL CAH HAK CONECT CAH 3 CAK NAG OAI CONECT NAG 2 CAH CAF CONECT OAI 2 CAH NAJ CONECT NAJ 2 OAI CAF CONECT CAF 3 NAG NAJ CAE CONECT CAE 3 CAF CAD SAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC SAA HAB CONECT SAA 2 CAE CAB CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB END HET LL4 46 HETNAM LL4 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]p HETNAM 2 LL4 iperidin-1-yl}pentan-1-one FORMUL LL4 C17 H23 N3 O2 S1 RESIDUE LL5 45 CONECT C22 4 C20 H22 H22A H22B CONECT C20 4 C22 C21 C19 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C19 4 C20 N33 C7 H19 CONECT N33 3 C19 HN33 HN3A CONECT C7 3 C19 O32 N1 CONECT O32 1 C7 CONECT N1 3 C7 C2 C6 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C6 4 N1 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C3 C5 C14 H4 CONECT C14 3 C4 N23 O26 CONECT N23 2 C14 C24 CONECT O26 2 C14 N25 CONECT N25 2 O26 C24 CONECT C24 3 N23 N25 C27 CONECT C27 3 C24 C31 S28 CONECT C31 3 C27 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 S28 H29 CONECT S28 2 C27 C29 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H19 1 C19 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 END HET LL5 45 HETNAM LL5 (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxa HETNAM 2 LL5 diazol-5-yl]piperidin-1-yl}butan-1-one FORMUL LL5 C16 H22 N4 O2 S1 RESIDUE LL8 32 CONECT C1 3 C2 C6 H1 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT O2 1 C13 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 O1 C8 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 O2 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C31 4 O3 H31 H31A H31B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET LL8 32 HETNAM LL8 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione FORMUL LL8 C15 H14 O3 RESIDUE LL9 31 CONECT OAD 1 SAQ CONECT SAQ 4 OAD OAB OAC CAJ CONECT OAB 2 SAQ H15 CONECT OAC 1 SAQ CONECT CAJ 4 SAQ CAI H1 H2 CONECT CAI 4 CAJ NAL H3 H4 CONECT NAL 3 CAI CAK H5 CONECT CAK 4 NAL CAN H7 H8 CONECT CAN 3 CAK CAH CAF CONECT CAH 3 CAN CAO H9 CONECT CAO 3 CAH CL CAP CONECT CL 1 CAO CONECT CAP 3 CAO OAM CAG CONECT OAM 2 CAP CAA CONECT CAA 4 OAM H10 H11 H12 CONECT CAG 3 CAP CAF H13 CONECT CAF 3 CAN CAG H14 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 NAL CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAG CONECT H14 1 CAF CONECT H15 1 OAB END HET LL9 31 HETNAM LL9 2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid FORMUL LL9 C10 H14 Cl1 N1 O4 S1 RESIDUE LLA 22 CONECT O 1 C CONECT CA 4 CB C OA HA CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 O CA OXT CONECT OA 2 CA HOA CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOA 1 OA CONECT HXT 1 OXT END HET LLA 22 HETNAM LLA L-2-HYDROXY-3-PHENYL-PROPIONIC ACID FORMUL LLA C9 H10 O3 RESIDUE LLB 64 CONECT C4 3 C5 C12 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C64 H71 H72 H73 CONECT C15 3 O17 C12 C16 CONECT C20 3 C21 C19 O27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C16 H22 CONECT C28 4 O27 C29 H281 H282 CONECT O17 1 C15 CONECT C12 3 C4 C15 C11 CONECT C11 3 C12 C14 S10 CONECT C14 3 C11 C54 C50 CONECT C54 3 C14 C53 H54 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 O59 C51 CONECT O59 2 C52 HO59 CONECT C51 3 C52 C50 H51 CONECT C50 3 C14 C51 H50 CONECT S10 2 C11 C3 CONECT C3 3 C4 S10 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O13 CONECT O13 2 C1 HO13 CONECT C16 3 C15 C22 C18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C16 C19 H18 CONECT O27 2 C20 C28 CONECT C29 4 C28 N61 H291 H292 CONECT N61 3 C29 C66 C62 CONECT C66 4 N61 C65 H661 H662 CONECT C65 4 C66 C64 H651 H652 CONECT C64 4 C7 C65 C63 H64 CONECT C63 4 C64 C62 H631 H632 CONECT C62 4 N61 C63 H621 H622 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H54 1 C54 CONECT H53 1 C53 CONECT HO59 1 O59 CONECT H51 1 C51 CONECT H50 1 C50 CONECT H2 1 C2 CONECT HO13 1 O13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H64 1 C64 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H621 1 C62 CONECT H622 1 C62 END HET LLB 64 HETNAM LLB [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2- HETNAM 2 LLB (4-methylpiperidin-1-yl)ethoxy]phenyl}methanone FORMUL LLB C29 H29 N1 O4 S1 RESIDUE LLC 58 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 O7 CONECT C8 3 C6 C9 H8 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 O17 C16 CONECT C20 3 C21 C18 C33 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C26 4 C25 N27 H261 H262 CONECT C28 4 N27 C29 H281 H282 CONECT O19 1 C18 CONECT C18 3 C20 O19 C1 CONECT C33 3 C20 C32 H33 CONECT C32 3 C33 C23 H32 CONECT C23 3 C22 C32 O24 CONECT O24 2 C23 C25 CONECT C25 4 C26 O24 H251 H252 CONECT N27 3 C26 C28 C31 CONECT C31 4 N27 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT C1 3 C18 C12 C2 CONECT C12 3 C13 C1 C11 CONECT C14 3 C13 C15 H14 CONECT O17 2 C15 HO17 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 S10 CONECT S10 2 C11 C2 CONECT C2 3 C1 S10 C3 CONECT C3 3 C4 C2 C9 CONECT C9 3 C8 C3 H9 CONECT O7 2 C6 HO7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H14 1 C14 CONECT HO17 1 O17 CONECT H16 1 C16 CONECT H9 1 C9 CONECT HO7 1 O7 END HET LLC 58 HETNAM LLC [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2- HETNAM 2 LLC pyrrolidin-1-ylethoxy)phenyl]methanone FORMUL LLC C27 H25 N1 O4 S1 RESIDUE LLF 33 CONECT CBF 4 CAF F1 F2 HBF CONECT CAF 4 CBF NF HAF1 HAF2 CONECT F1 1 CBF CONECT F2 1 CBF CONECT NF 2 CAF C4A CONECT C4A 3 NF C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 O4P H5M1 H5M2 CONECT O4P 2 C5M P CONECT P 4 O4P OP1 OP2 OP3 CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT OP3 1 P CONECT HBF 1 CBF CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M xxCONECT HP1 1 OP1 xxCONECT HP2 1 OP2 END HET LLF 33 HETSYN LLF (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE HETNAM LLF (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-M HETNAM 2 LLF ETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL LLF C10 H13 F2 N2 O5 P1 RESIDUE LLG 32 CONECT N1 3 C5 HN1 HN1A CONECT C4 4 C5 O6 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT C6 4 C7 C15 H6 H6A CONECT C7 3 C6 O6 O8 CONECT C10 3 C9 C11 H10 CONECT C13 3 C18 C14 C12 CONECT C15 3 C6 C16 C14 CONECT C17 3 C16 C18 H17 CONECT O6 2 C4 C7 CONECT C16 3 C15 C17 H16 CONECT C18 3 C13 C17 H18 CONECT C14 3 C13 C15 C9 CONECT C9 3 C10 C14 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT O8 1 C7 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET LLG 32 HETNAM LLG 2-aminoethyl naphthalen-1-ylacetate FORMUL LLG C14 H15 N1 O2 RESIDUE LLH 22 CONECT O5A 1 C5 CONECT C5 3 O5A O5B C4 CONECT O5B 2 C5 HO5B CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO5B 1 O5B CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N CONECT HON 1 ON END HET LLH 22 HETNAM LLH (2R,3S,4R)-2,3,4-TRIHYDROXY-5-(HYDROXYAMINO)-5-OXOPENTA HETNAM 2 LLH NOIC ACID FORMUL LLH C5 H9 N1 O7 RESIDUE LLJ 82 CONECT C1 3 C2 C3 H1 CONECT N1 4 C11 C22 HN1 HN1A CONECT O1 2 C23 C24 CONECT C2 3 C1 C6 C26 CONECT N2 4 C25 C26 H3N2 H4N2 CONECT O2 2 C29 C30 CONECT C3 3 C1 C4 H3 CONECT N3 4 C27 C28 HN3 HN3A CONECT C4 3 C3 C5 C7 CONECT N4 4 C31 C32 HN4 HN4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C2 C5 H6 CONECT C7 3 C4 C8 H17 CONECT C8 3 C7 C9 H18 CONECT C9 3 C8 C10 C32 CONECT C10 3 C5 C9 H10 CONECT C11 4 N1 C20 H111 H211 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 C21 CONECT C18 3 C16 C19 H18A CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C17 C20 H21 CONECT C22 4 N1 C23 H122 H222 CONECT C23 4 O1 C22 H123 H223 CONECT C24 4 O1 C25 H124 H224 CONECT C25 4 N2 C24 H125 H225 CONECT C26 4 C2 N2 H126 H226 CONECT C27 4 N3 C13 H127 H227 CONECT C28 4 N3 C29 H128 H228 CONECT C29 4 O2 C28 H129 H229 CONECT C30 4 O2 C31 H130 H230 CONECT C31 4 N4 C30 H131 H231 CONECT C32 4 N4 C9 H132 H232 CONECT H1 1 C1 CONECT H3N2 1 N2 CONECT H4N2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H17 1 C7 CONECT HN1A 1 N1 CONECT H18 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT HN3 1 N3 CONECT H129 1 C29 CONECT H229 1 C29 CONECT HN3A 1 N3 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H132 1 C32 CONECT H232 1 C32 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET LLJ 82 HETSYN LLJ 2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophan HETSYN 2 LLJ e HETNAM LLJ 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11, HETNAM 2 LLJ 17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14( HETNAM 3 LLJ 37),15,17(36),27,29,31,34-decaene FORMUL LLJ C32 H44 N4 O2 4+ RESIDUE LLL 70 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 C51 H411 H412 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H3 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H2 CONECT C33 4 C23 N33 C43 H1 CONECT N33 3 C33 C93 H33 CONECT C43 4 C33 O43 C53 C83 CONECT O43 2 C43 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C13 C53 CONECT C83 4 C43 H831 H832 H833 CONECT C93 4 N33 H931 H932 H933 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H3 1 O52 CONECT H62 1 C62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H1 1 C33 CONECT H33 1 N33 CONECT H43 1 O43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 END HET LLL 70 HETSYN LLL GENTAMICIN C1A HETNAM LLL (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R HETNAM 2 LLL ,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOX HETNAM 3 LLL Y)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TET HETNAM 4 LLL RAHYDRO-2H-PYRAN-3,5-DIOL FORMUL LLL C19 H39 N5 O7 RESIDUE LLO 43 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT O1 2 C11 HO1 CONECT C8 4 C11 H8 H8A H8B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE C13 HNZ CONECT C11 4 O1 C8 C12 C16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 NZ C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C16 4 C11 H16 H16A H16B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HXT 1 OXT END HET LLO 43 HETSYN LLO 4-Hydroxy-4-Methyl-2-Pentanone HETNAM LLO N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine FORMUL LLO C12 H26 N2 O3 RESIDUE LLP 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4' C5 CONECT C4' 4 C4 NZ H4'1 H4'2 CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 H6 CONECT C5' 4 C5 OP4 H5'1 H5'2 CONECT OP4 2 C5' P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 C4' CE HZ1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HO3 1 O3 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H6 1 C6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HXT 1 OXT END HET LLP 49 HETSYN LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE HETNAM LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDI HETNAM 2 LLP N-4-YLMETHANE) FORMUL LLP C14 H24 N3 O7 P1 RESIDUE LLT 31 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H7 H7A H7B CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H2' H2'A CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' END HET LLT 31 HETSYN LLT L-thymidine, beta-L-thymidine, L-dT, 2'-deoxy-L-thymidi HETSYN 2 LLT ne, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylp HETSYN 3 LLT yrimidine-2,4(1H,3H)-dione HETNAM LLT L-deoxythymidine FORMUL LLT C10 H14 N2 O5 RESIDUE LLX 38 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C5 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET LLX 38 HETNAM LLX N-(4-aminobiphenyl-3-yl)benzamide FORMUL LLX C19 H16 N2 O1 RESIDUE LLY 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 4 NZ C1 C2 HH CONECT C1 3 CH O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 CH O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HO4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HH 1 CH CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET LLY 33 HETNAM LLY NZ-(DICARBOXYMETHYL)LYSINE FORMUL LLY C9 H16 N2 O6 RESIDUE LLZ 55 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C6 H1 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE C13 HNZ CONECT C10 3 C5 C9 H10 CONECT C11 3 O1 C8 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 NZ C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C31 4 O3 H31 H31A H31B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HXT 1 OXT END HET LLZ 55 HETNAM LLZ N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxop HETNAM 2 LLZ ropyl]-L-lysine FORMUL LLZ C21 H28 N2 O4 RESIDUE LM2 70 CONECT CA1 3 NA1 CA2 NA5 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 H7 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 H6 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 CA6 H1 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H4 CONECT OB4 2 CB4 CD1 CONECT OB5 2 CB1 CB5 CONECT OB6 2 CB6 HB6 CONECT CD1 4 OB4 CD2 OD5 HD1 CONECT CD2 4 CD1 CD3 OD2 HD2 CONECT CD3 4 CD2 CD4 OD3 HD3 CONECT CD4 4 CD3 CD5 OD4 HD4 CONECT CD5 4 CD4 CD6 OD5 HD5 CONECT CD6 4 CD5 OD6 HD61 HD62 CONECT OD2 2 CD2 H3 CONECT OD3 2 CD3 H2 CONECT OD4 2 CD4 CD7 CONECT OD5 2 CD1 CD5 CONECT OD6 2 CD6 HD6 CONECT CD7 4 OD4 HD71 HD72 HD73 CONECT HA7 1 OA7 CONECT HA2 1 CA2 CONECT H7 1 OA2 CONECT HA3 1 CA3 CONECT H6 1 OA3 CONECT HA4 1 CA4 CONECT H1 1 CA5 CONECT HA5 1 NA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA6 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT H5 1 OB2 CONECT H4 1 OB3 CONECT HB6 1 OB6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT H3 1 OD2 CONECT H2 1 OD3 CONECT HD6 1 OD6 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 END HET LM2 70 HETSYN LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5- HETSYN 2 LM2 LACTAM HETNAM LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5 HETNAM 2 LM2 -TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE FORMUL LM2 C19 H34 N2 O15 RESIDUE LM3 43 CONECT C3 4 N2 H1 H2 H3 CONECT N2 3 C3 C1 C4 CONECT C1 4 N2 H4 H5 H6 CONECT C4 3 N2 N9 C5 CONECT N9 2 C4 N8 CONECT N8 2 N9 C7 CONECT C7 3 N8 C6 C11 CONECT C6 3 C7 C10 C5 CONECT C10 3 C6 C21 C17 CONECT C21 3 C10 C20 H7 CONECT C20 3 C21 N19 H8 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H9 CONECT C17 3 C10 C18 H10 CONECT C5 3 C4 C6 H11 CONECT C11 3 C7 C16 C12 CONECT C16 3 C11 C25 C15 CONECT C25 3 C16 C24 H12 CONECT C24 3 C25 C23 H13 CONECT C23 3 C24 C22 H14 CONECT C22 3 C23 C15 H15 CONECT C15 3 C16 C22 C14 CONECT C14 3 C15 C13 H16 CONECT C13 3 C14 C12 H17 CONECT C12 3 C11 C13 H18 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C5 CONECT H12 1 C25 CONECT H13 1 C24 CONECT H14 1 C23 CONECT H15 1 C22 CONECT H16 1 C14 CONECT H17 1 C13 CONECT H18 1 C12 END HET LM3 43 HETNAM LM3 N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyrida HETNAM 2 LM3 zin-3-amine FORMUL LM3 C21 H18 N4 RESIDUE LM4 43 CONECT C3 4 N2 H1 H2 H3 CONECT N2 3 C3 C1 C4 CONECT C1 4 N2 H4 H5 H6 CONECT C4 3 N2 N9 C5 CONECT N9 2 C4 N8 CONECT N8 2 N9 C7 CONECT C7 3 N8 C6 C11 CONECT C6 3 C7 C10 C5 CONECT C10 3 C6 C21 C17 CONECT C21 3 C10 C20 H7 CONECT C20 3 C21 N19 H8 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H9 CONECT C17 3 C10 C18 H10 CONECT C5 3 C4 C6 H11 CONECT C11 3 C7 C16 C12 CONECT C16 3 C11 C15 H12 CONECT C15 3 C16 C25 C14 CONECT C25 3 C15 C24 H13 CONECT C24 3 C25 C23 H14 CONECT C23 3 C24 C22 H15 CONECT C22 3 C23 C14 H16 CONECT C14 3 C15 C22 C13 CONECT C13 3 C14 C12 H17 CONECT C12 3 C11 C13 H18 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C5 CONECT H12 1 C16 CONECT H13 1 C25 CONECT H14 1 C24 CONECT H15 1 C23 CONECT H16 1 C22 CONECT H17 1 C13 CONECT H18 1 C12 END HET LM4 43 HETNAM LM4 N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyrida HETNAM 2 LM4 zin-3-amine FORMUL LM4 C21 H18 N4 RESIDUE LMA 132 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C30 H2 CONECT O2 2 C1 C13 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C14 CONECT C4 4 C3 C5 C31 H4 CONECT O4 2 C14 C18 CONECT C5 4 C4 C6 O7 H5 CONECT O5 2 C16 C20 CONECT C6 4 C5 C7 C32 H6 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C5 C22 CONECT C8 4 C7 C9 C33 O53 CONECT C9 3 C8 C10 O11 CONECT O9 2 C22 C26 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT O11 1 C9 CONECT C12 4 C11 C13 C35 H12 CONECT O12 2 C11 C54 CONECT C13 4 O2 C12 C36 H13 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 O5 C15 C17 C19 CONECT C17 4 C16 C18 O51 H17 CONECT O17 2 C24 C29 CONECT C18 4 O4 C17 C21 H18 CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 O5 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 4 O7 O9 C23 H22 CONECT C23 4 C22 C24 C40 H23 CONECT C24 4 O17 C23 C25 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C29 4 O17 H29 H29A H29B CONECT C30 4 C2 H30 H30A H30B CONECT C31 4 C4 H31 H31A H31B CONECT C32 4 C6 H32 H32A H32B CONECT C33 4 C8 H33 H33A H33B CONECT C34 4 C10 H34 H34A H34B CONECT C35 4 C12 H35 H35A H35B CONECT C36 4 C13 C37 C57 H36 CONECT C37 4 C36 H37 H37A H37B CONECT C40 4 C23 H40 H40A H40B CONECT C51 3 O51 O52 C53 CONECT O51 2 C17 C51 CONECT O52 1 C51 CONECT C53 4 C51 H53 H53A H53B CONECT O53 2 C8 HO53 CONECT C54 3 O12 O55 C56 CONECT O55 1 C54 CONECT C56 4 C54 H56 H56A H56B CONECT C57 4 C36 O57 C58 H57 CONECT O57 2 C57 HO57 CONECT C58 4 C57 H58 H58A H58B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT HO53 1 O53 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H57 1 C57 CONECT HO57 1 O57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 END HET LMA 132 HETSYN LMA [(2S,3R,4R,6R)-6-[[(1S,2R,3S,4S,6S,8R,9S,10S,11R,14R)-9 HETSYN 2 LMA -acetyloxy-6-hydroxy-11-[(2R,3R)-3-hydroxybutan-2-yl]-3 HETSYN 3 LMA -[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyl-oxan-2-yl]oxy-2, HETSYN 4 LMA 4,6,8,10,14-hexamethyl-7,13-dioxo-12-oxacyclotetradec-1 HETSYN 5 LMA -yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] ethanoate HETNAM LMA Lankamycin FORMUL LMA C43 H74 O15 RESIDUE LMB 92 CONECT O6 1 C24 CONECT C24 3 O6 O5 C23 CONECT O5 2 C24 H1 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C33 C21 CONECT C33 4 C22 H3 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C32 C19 H8 CONECT C32 4 C20 H9 H10 H11 CONECT C19 4 C20 O4 C18 H12 CONECT O4 2 C19 H13 CONECT C18 4 C19 C31 C17 H14 CONECT C31 4 C18 H15 H16 H17 CONECT C17 3 C18 O3 C16 CONECT O3 1 C17 CONECT C16 4 C17 C30 C15 H18 CONECT C30 4 C16 H19 H20 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C29 C13 CONECT C29 4 C14 H23 H24 H25 CONECT C13 3 C14 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C11 4 C12 C10 H28 H29 CONECT C10 4 C11 C28 C9 H30 CONECT C28 4 C10 H31 H32 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C26 C7 CONECT C26 4 C8 C27 H35 H36 CONECT C27 4 C26 H37 H38 H39 CONECT C7 3 C8 C6 H40 CONECT C6 3 C7 C5 H41 CONECT C5 4 C6 O2 C4 H42 CONECT O2 2 C5 H43 CONECT C4 4 C5 C25 C3 H44 CONECT C25 4 C4 H45 H46 H47 CONECT C3 4 C4 C2 H48 H49 CONECT C2 4 C3 C1 H50 H51 CONECT C1 3 C2 O1' O1 CONECT O1' 2 C1 H52 CONECT O1 1 C1 CONECT H1 1 O5 CONECT H2 1 C23 CONECT H3 1 C33 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C32 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C19 CONECT H13 1 O4 CONECT H14 1 C18 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C16 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C15 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C13 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C10 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 C9 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C7 CONECT H41 1 C6 CONECT H42 1 C5 CONECT H43 1 O2 CONECT H44 1 C4 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C3 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C2 CONECT H52 1 O1' END HET LMB 92 HETNAM LMB Leptomycin B, bound form FORMUL LMB C33 H52 O7 RESIDUE LMC 41 CONECT C18 3 C17 O1 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C20 C15 CONECT C20 4 C16 H20 H20A H21 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C8 H13 CONECT C8 3 C13 C7 N9 CONECT C7 4 C8 C11 C10 C2 CONECT C11 4 C7 H11 H11A H11B CONECT C10 4 C7 H10 H10A H10B CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 N9 C4 CONECT N9 3 C8 C3 C12 CONECT C12 4 N9 H12 H12A H12B CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O1 1 C18 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H21 1 C20 END HET LMC 41 HETSYN LMC (2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene HETSYN 2 LMC )hexa-2,4-dienal HETNAM LMC (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-i HETNAM 2 LMC ndol-2-ylidene)hexa-2,4-dienal FORMUL LMC C18 H21 N1 O1 RESIDUE LMD 87 CONECT CBK 4 CBJ H1 H2 H3 CONECT CBJ 4 CBK CBI H4 H5 CONECT CBI 4 CBJ CBH H6 H7 CONECT CBH 4 CBI CBG H8 H9 CONECT CBG 4 CBH CBF H10 H11 CONECT CBF 4 CBG CBE H12 H13 CONECT CBE 4 CBF CBD H14 H15 CONECT CBD 4 CBE CBC H16 H17 CONECT CBC 4 CBD CBB H18 H19 CONECT CBB 4 CBC CBA H20 H21 CONECT CBA 4 CBB CAZ H22 H23 CONECT CAZ 4 CBA CAY H24 H25 CONECT CAY 4 CAZ CAX H26 H27 CONECT CAX 4 CAY OAS H28 H29 CONECT OAS 2 CAX CAM CONECT CAM 4 OAS CAN OAV H30 CONECT CAN 4 CAM OAT CAO H31 CONECT OAT 2 CAN H32 CONECT CAO 4 CAN OAU CAP H33 CONECT OAU 2 CAO H34 CONECT OAV 2 CAM CAQ CONECT CAQ 4 OAV CAR CAP H35 CONECT CAR 4 CAQ OAW H36 H37 CONECT OAW 2 CAR H38 CONECT CAP 4 CAO CAQ O1 H39 CONECT O1 2 CAP C1 CONECT C1 4 O1 O5 C2 H40 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H41 CONECT C6 4 C5 O6 H42 H43 CONECT O6 2 C6 H44 CONECT C4 4 C5 O4 C3 H45 CONECT O4 2 C4 H46 CONECT C3 4 C4 O3 C2 H47 CONECT O3 2 C3 H48 CONECT C2 4 C1 C3 O2 H49 CONECT O2 2 C2 H50 CONECT H1 1 CBK CONECT H2 1 CBK CONECT H3 1 CBK CONECT H4 1 CBJ CONECT H5 1 CBJ CONECT H6 1 CBI CONECT H7 1 CBI CONECT H8 1 CBH CONECT H9 1 CBH CONECT H10 1 CBG CONECT H11 1 CBG CONECT H12 1 CBF CONECT H13 1 CBF CONECT H14 1 CBE CONECT H15 1 CBE CONECT H16 1 CBD CONECT H17 1 CBD CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBB CONECT H21 1 CBB CONECT H22 1 CBA CONECT H23 1 CBA CONECT H24 1 CAZ CONECT H25 1 CAZ CONECT H26 1 CAY CONECT H27 1 CAY CONECT H28 1 CAX CONECT H29 1 CAX CONECT H30 1 CAM CONECT H31 1 CAN CONECT H32 1 OAT CONECT H33 1 CAO CONECT H34 1 OAU CONECT H35 1 CAQ CONECT H36 1 CAR CONECT H37 1 CAR CONECT H38 1 OAW CONECT H39 1 CAP CONECT H40 1 C1 CONECT H41 1 C5 CONECT H42 1 C6 CONECT H43 1 C6 CONECT H44 1 O6 CONECT H45 1 C4 CONECT H46 1 O4 CONECT H47 1 C3 CONECT H48 1 O3 CONECT H49 1 C2 CONECT H50 1 O2 END HET LMD 87 HETSYN LMD n-Tetradecyl-b-D-maltopyranosid HETNAM LMD tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyran HETNAM 2 LMD oside FORMUL LMD C26 H50 O11 RESIDUE LME 22 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA C1 CG HB CONECT C1 4 CB H11 H12 H13 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LME 22 HETSYN LME (3R)-3-methyl-L-glutamic acid HETNAM LME (2S,3R)-2-azanyl-3-methyl-pentanedioic acid FORMUL LME C6 H11 N1 O4 RESIDUE LMF 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE C1 HZ CONECT C1 3 NZ S N1 CONECT S 1 C1 CONECT N1 3 C1 CM HN1 CONECT CM 4 N1 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 NZ CONECT HN1 1 N1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET LMF 31 HETNAM LMF NZ(N-METHYL THIOFORMAMIDE) LYSINE FORMUL LMF C8 H17 N3 O2 S1 RESIDUE LMG 141 CONECT C1 4 O1 C2 O6 HC1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O6 HC5 CONECT O5 2 C6 HO5 CONECT C6 4 C5 O5 HC61 HC62 CONECT O6 2 C1 C5 CONECT C7 4 O1 C8 HC71 HC72 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 O8 HC91 HC92 CONECT O7 2 C8 C10 CONECT C10 3 O7 O9 C11 CONECT O9 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C9 C28 CONECT C28 3 O8 O10 C29 CONECT O10 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET LMG 141 HETNAM LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE FORMUL LMG C45 H86 O10 RESIDUE LML 23 CONECT C1 3 O1 OXT CA CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HO2 1 O2 END HET LML 23 HETNAM LML ISOBUTYL MALONIC ACID FORMUL LML C7 H12 O4 RESIDUE LMN 157 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBS CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CCR CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT OAI 2 CBM HOAI CONECT OAJ 2 CBN HOAJ CONECT OAL 2 CBP HOAL CONECT OAN 2 CCH HOAN CONECT OAP 2 CCL HOAP CONECT OAQ 2 CCN HOAQ CONECT OAR 2 CCO HOAR CONECT OAS 2 CCT HOAS CONECT OAT 2 CCU HOAT CONECT OAU 2 CCV HOAU CONECT OAV 2 CCW HOAV CONECT CAW 4 CAA CAY HAW HAWA CONECT CAX 4 CAB CAZ HAX HAXA CONECT CAY 4 CAW CBA HAY HAYA CONECT CAZ 4 CAX CBB HAZ HAZA CONECT CBA 4 CAY CBC HBA HBAA CONECT CBB 4 CAZ CBD HBB HBBA CONECT CBC 4 CBA CBE HBC HBCA CONECT CBD 4 CBB CBF HBD HBDA CONECT CBE 4 CBC CBG HBE HBEA CONECT CBF 4 CBD CBH HBF HBFA CONECT CBG 4 CBE CBI HBG HBGA CONECT CBH 4 CBF CBJ HBH HBHA CONECT CBI 4 CBG CBK HBI HBIA CONECT CBJ 4 CBH CBL HBJ HBJA CONECT CBK 4 CBI CBQ HBK HBKA CONECT CBL 4 CBJ CBR HBL HBLA CONECT CBM 4 OAI CCC HBM HBMA CONECT CBN 4 OAJ CCD HBN HBNA CONECT CBP 4 OAL CCF HBP HBPA CONECT CBQ 4 CBK CCM HBQ HBQA CONECT CBR 4 CBL CCM HBR HBRA CONECT CBS 4 O1 CCM HBS HBSA CONECT CBT 4 OBV CCM HBT HBTA CONECT OBV 2 CBT CCJ CONECT OBX 2 CCF CCJ CONECT OBY 2 CCC CCR CONECT OBZ 2 CCD CCS CONECT OCB 2 CCQ CCS CONECT CCC 4 CBM OBY CCN HCC CONECT CCD 4 CBN OBZ CCO HCD CONECT CCF 4 CBP OBX CCQ HCF CONECT CCH 4 OAN CCL CCQ HCH CONECT CCJ 4 OBV OBX CCL HCJ CONECT CCL 4 OAP CCH CCJ HCL CONECT CCM 4 CBQ CBR CBS CBT CONECT CCN 4 OAQ CCC CCT HCN CONECT CCO 4 OAR CCD CCU HCO CONECT CCQ 4 OCB CCF CCH HCQ CONECT CCR 4 O4 OBY CCV HCR CONECT CCS 4 OBZ OCB CCW HCS CONECT CCT 4 OAS CCN CCV HCT CONECT CCU 4 OAT CCO CCW HCU CONECT CCV 4 OAU CCR CCT HCV CONECT CCW 4 OAV CCS CCU HCW CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HO6 1 O6 CONECT HOAL 1 OAL CONECT HOAN 1 OAN CONECT HOAP 1 OAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HOAU 1 OAU CONECT HOAV 1 OAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HCC 1 CCC CONECT HCD 1 CCD CONECT HCF 1 CCF CONECT HCH 1 CCH CONECT HCJ 1 CCJ CONECT HCL 1 CCL CONECT HCQ 1 CCQ CONECT HCR 1 CCR CONECT HCS 1 CCS CONECT HCN 1 CCN CONECT HCO 1 CCO CONECT HCT 1 CCT CONECT HCU 1 CCU CONECT HCV 1 CCV CONECT HCW 1 CCW END HET LMN 157 HETSYN LMN 2,2-didecylpropane-1,3-bis-b-D-maltopyranoside HETNAM LMN Lauryl Maltose Neopentyl Glycol FORMUL LMN C47 H88 O22 RESIDUE LMQ 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CB2 CG HB3 CONECT CB2 4 CB HB21 HB22 HB23 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET LMQ 23 HETSYN LMQ beta-methylglutamine HETNAM LMQ (3S)-3-methyl-L-glutamine FORMUL LMQ C6 H12 N2 O3 RESIDUE LMR 15 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O4A O4B CONECT O4A 2 C4 H5 CONECT O4B 1 C4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 O1B CONECT H5 1 O4A END HET LMR 15 HETSYN LMR L-Malate HETNAM LMR (2S)-2-hydroxybutanedioic acid FORMUL LMR C4 H6 O5 RESIDUE LMS 37 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 S HN1 HN2 CONECT S 4 N O1P O2P O5' CONECT HA 1 O3' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H2 1 C2 CONECT O1P 1 S CONECT O2P 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 HA C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 HB C2' CONECT C1' 4 N9 O4' C2' H1' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT HN1 1 N CONECT HN2 1 N END HET LMS 37 HETNAM LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 LMS ETRAHYDRO-2-FURANYL]METHYL SULFAMATE FORMUL LMS C10 H14 N6 O6 S1 RESIDUE LMT 81 CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6'2 H6'1 CONECT O1B 2 C1B C4' CONECT O2B 2 C2B H2O1 CONECT O3B 2 C3B H3O1 CONECT O4' 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1B C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6D H6E CONECT O1' 2 C1' C1 CONECT O2' 2 C2' H2O2 CONECT O3' 2 C3' H3O2 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 H123 H122 H121 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'2 1 C6B CONECT H6'1 1 C6B CONECT H2O1 1 O2B CONECT H3O1 1 O3B CONECT H4O1 1 O4' CONECT H6B 1 O6B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H2O2 1 O2' CONECT H3O2 1 O3' CONECT H6' 1 O6' CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 END HET LMT 81 HETNAM LMT DODECYL-BETA-D-MALTOSIDE FORMUL LMT C24 H46 O11 RESIDUE LMU 81 CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6'2 H6'1 CONECT O1B 2 C1B C4' CONECT O2B 2 C2B H2O1 CONECT O3B 2 C3B H3O1 CONECT O4' 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1B C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6D H6E CONECT O1' 2 C1' C1 CONECT O2' 2 C2' H2O2 CONECT O3' 2 C3' H3O2 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 H123 H122 H121 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'2 1 C6B CONECT H6'1 1 C6B CONECT H2O1 1 O2B CONECT H3O1 1 O3B CONECT H4O1 1 O4' CONECT H6B 1 O6B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H2O2 1 O2' CONECT H3O2 1 O3' CONECT H6' 1 O6' CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 END HET LMU 81 HETNAM LMU DODECYL-ALPHA-D-MALTOSIDE FORMUL LMU C24 H46 O11 RESIDUE LMZ 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 N5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT N5 2 C5 O52 CONECT O52 1 N5 CONECT O4 1 C4 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 END HET LMZ 34 HETNAM LMZ 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL LMZ C9 H14 N4 O7 RESIDUE LN0 59 CONECT C4 4 C7 C3 O5 H1 CONECT C14 4 C13 N2 H2 H3 CONECT C5 4 O5 C1 S1 H4 CONECT C6 4 S1 H5 H6 H7 CONECT C11 4 C10 C12 N2 H8 CONECT C7 4 C4 C8 N1 H9 CONECT C8 3 C7 C9 O8 CONECT C9 4 C8 H10 H11 H12 CONECT C10 3 C11 N1 O9 CONECT C12 4 C11 C13 H13 H14 CONECT C13 4 C14 C12 C16 H15 CONECT N1 3 C7 C10 H16 CONECT N2 3 C14 C11 C15 CONECT C3 4 C4 O7 C2 H18 CONECT C18 4 C17 H19 H20 H21 CONECT C17 4 C18 C16 H22 H23 CONECT C16 4 C13 C17 H24 H25 CONECT C15 4 N2 H26 H27 H28 CONECT O9 1 C10 CONECT O8 1 C8 CONECT O5 2 C4 C5 CONECT O7 2 C3 H29 CONECT C2 4 C3 O6 C1 H30 CONECT O6 2 C2 H31 CONECT C1 4 C5 C2 O4 H32 CONECT O4 2 C1 H33 CONECT S1 2 C5 C6 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C11 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 N1 CONECT H18 1 C3 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 O7 CONECT H30 1 C2 CONECT H31 1 O6 CONECT H32 1 C1 CONECT H33 1 O4 END HET LN0 59 HETSYN LN0 lincomycin, oxidized form HETNAM LN0 methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl] HETNAM 2 LN0 amino}-1-thio-D-glycero-alpha-D-galacto-octopyranosid-7 HETNAM 3 LN0 -ulose FORMUL LN0 C18 H32 N2 O6 S1 RESIDUE LN1 56 CONECT O8 1 C7 CONECT C7 3 O8 C6 H7 CONECT C6 3 C7 C9 C5 CONECT C9 3 C6 CG H9 CONECT CG 3 C9 CD1 ND2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ ND2 HE2 CONECT ND2 3 CG CE2 C5 CONECT C5 3 C6 ND2 N4 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C3A C2 H3 CONECT C3A 3 C3 O3A O3B CONECT O3A 2 C3A HO3A CONECT O3B 1 C3A CONECT C2 4 C3 S1 CG2 CG1 CONECT S1 3 C2 O12 O13 CONECT O12 2 S1 HO12 CONECT O13 1 S1 CONECT CG2 4 C2 HG2 HG2A HG2B CONECT CG1 4 C2 OAV HG1 HG1A CONECT OAV 2 CG1 CAX CONECT CAX 3 OAV OAD CAS CONECT OAD 1 CAX CONECT CAS 4 CAX CAY HAS HASA CONECT CAY 3 CAS CAQ CAM CONECT CAQ 3 CAY CBA HAQ CONECT CAM 3 CAY CAN HAM CONECT CAN 3 CAM CAZ HAN CONECT CAZ 3 CAN OAH CBA CONECT OAH 2 CAZ HOAH CONECT CBA 3 CAQ CAZ OAI CONECT OAI 2 CBA HOAI CONECT H7 1 C7 CONECT H9 1 C9 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT HO3A 1 O3A CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HOAH 1 OAH CONECT HOAI 1 OAI END HET LN1 56 HETNAM LN1 (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylin HETNAM 2 LN1 dolizin-3-yl)-3-sulfino-D-valine FORMUL LN1 C22 H22 N2 O9 S1 RESIDUE LN5 30 CONECT CT1 4 CH1 H1T1 H2T1 H3T1 CONECT CH1 4 CT1 CZ H1H1 H2H1 CONECT CZ 3 CH1 NH2 NE CONECT NH2 2 CZ H1H2 CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG H1D H2D CONECT CG 4 CD CB H1G H2G CONECT CB 4 CG CA H1B H2B CONECT CA 4 CB C N HA CONECT C 3 CA OA2 OA1 CONECT OA2 1 C CONECT OA1 2 C H15 CONECT N 3 CA H1N H2N CONECT H1H2 1 NH2 CONECT H1T1 1 CT1 CONECT H2T1 1 CT1 CONECT H3T1 1 CT1 CONECT H1H1 1 CH1 CONECT H2H1 1 CH1 CONECT HNE 1 NE CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT H15 1 OA1 CONECT H1N 1 N CONECT H2N 1 N END HET LN5 30 HETSYN LN5 (2S)-2-azanyl-5-(propanimidoylamino)pentanoic acid HETNAM LN5 N5-(1-iminopropyl)-L-ornithine FORMUL LN5 C8 H17 N3 O2 RESIDUE LN6 36 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE CH1 NH2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT CH1 4 CZ CT1 HH1 HH1A CONECT NH2 2 CZ HNH2 CONECT CI1 4 CK1 CT1 HI1 HI1A CONECT CK1 4 CI1 HK1 HK1A HK1B CONECT CT1 4 CH1 CI1 HT1 HT1A CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HOA2 1 OA2 CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HNH2 1 NH2 CONECT HI1 1 CI1 CONECT HI1A 1 CI1 CONECT HK1 1 CK1 CONECT HK1A 1 CK1 CONECT HK1B 1 CK1 CONECT HT1 1 CT1 CONECT HT1A 1 CT1 END HET LN6 36 HETSYN LN6 N5-(1-iminopentyl)-L-ornithine HETNAM LN6 N~5~-[(1E)-pentanimidoyl]-L-ornithine FORMUL LN6 C10 H21 N3 O2 RESIDUE LN7 38 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 4 NE CH1 NH2 HZ CONECT OA1 2 C HOA1 CONECT OA2 1 C CONECT CH1 4 CZ CT1 HH1 HH1A CONECT NH2 3 CZ HNH2 HNHA CONECT CI1 4 CK1 CT1 HI1 HI1A CONECT CK1 4 CI1 HK1 HK1A HK1B CONECT CT1 4 CH1 CI1 HT1 HT1A CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HZ 1 CZ CONECT HOA1 1 OA1 CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT HI1 1 CI1 CONECT HI1A 1 CI1 CONECT HK1 1 CK1 CONECT HK1A 1 CK1 CONECT HK1B 1 CK1 CONECT HT1 1 CT1 CONECT HT1A 1 CT1 END HET LN7 38 HETNAM LN7 N~5~-[(1S)-1-aminopentyl]-L-ornithine FORMUL LN7 C10 H23 N3 O2 RESIDUE LNA 54 CONECT O20 2 C1 HO20 CONECT C1 3 O20 O19 C2 CONECT O19 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N21 C11 CONECT N21 3 C10 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO20 1 O20 END HET LNA 54 HETNAM LNA (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid FORMUL LNA C18 H31 N1 O4 RESIDUE LNB 54 CONECT O20 2 C1 HO20 CONECT C1 3 O20 O19 C2 CONECT O19 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 N21 C13 CONECT N21 3 C12 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT HO20 1 O20 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET LNB 54 HETNAM LNB (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid FORMUL LNB C18 H31 N1 O4 RESIDUE LNC 84 CONECT N7N 3 C7N HN71 HN72 CONECT C7N 3 N7N O7N C3N CONECT O7N 1 C7N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4 CONECT C5N 3 C4N CGS C6N CONECT CGS 4 C5N CBS HGS1 HGS2 CONECT CBS 4 CGS CAS HBS1 HBS2 CONECT CAS 4 CBS OAS CS HAS CONECT OAS 2 CAS H1 CONECT CS 3 CAS O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT C6N 3 C5N N1N H6 CONECT N1N 3 C6N C2N C1D CONECT C2N 3 C3N N1N H2 CONECT C1D 4 N1N O4D C2D H1' CONECT O4D 2 C1D C4D CONECT C4D 4 O4D C5D C3D H4' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 2 PN HO1 CONECT O2N 1 PN CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H5 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H7 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H8 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H111 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3D 4 C4D O3D C2D H122 CONECT O3D 2 C3D H13 CONECT C2D 4 C1D C3D O2D H14 CONECT O2D 2 C2D H15 CONECT HN71 1 N7N CONECT HN72 1 N7N CONECT H4 1 C4N CONECT HGS1 1 CGS CONECT HGS2 1 CGS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HAS 1 CAS CONECT H1 1 OAS CONECT H2S 1 O2S CONECT H6 1 C6N CONECT H2 1 C2N CONECT H1' 1 C1D CONECT H4' 1 C4D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HO1 1 O1N CONECT H11 1 C5B CONECT H12 1 C5B CONECT H5 1 C4B CONECT H7 1 C1B CONECT H2' 1 C2B CONECT H8 1 O2B CONECT H3' 1 C3B CONECT H9 1 O3B CONECT H10 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H111 1 C2A CONECT H122 1 C3D CONECT H13 1 O3D CONECT H14 1 C2D CONECT H15 1 O2D END HET LNC 84 HETSYN LNC S-LAC-NAD+ HETNAM LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE HETNAM 2 LNC -DINUCLEOTIDE FORMUL LNC C25 H33 N7 O17 P2 RESIDUE LNE 29 CONECT N9 3 C10 HN9 H2 CONECT C10 4 N9 C11 C15 H10 CONECT C11 3 C10 N12 O25 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C10 C16 H15 H15A CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT O25 1 C11 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H2 1 N9 END HET LNE 29 HETNAM LNE N-ethyl-L-leucinamide FORMUL LNE C8 H18 N2 O1 RESIDUE LNG 42 CONECT O11 2 C1 HO CONECT O1 1 C1 CONECT C1 3 O11 O1 C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3C1 CONECT C4 3 C3 C5 H4C1 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HO 1 O11 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H4C1 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET LNG 42 HETNAM LNG Delta-3isotetradecenoic acid FORMUL LNG C14 H26 O2 RESIDUE LNH 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 N13 H12 CONECT N13 3 C8 C12 C14 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO18 CONECT C19 3 C11 C20 N24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 N30 CONECT N22 3 C21 C23 N27 CONECT C23 3 N22 N24 C25 CONECT N24 2 C19 C23 CONECT C25 3 C23 C26 C28 CONECT C26 3 C25 N27 H26 CONECT N27 2 N22 C26 CONECT C28 2 C25 N29 CONECT N29 1 C28 CONECT N30 3 C21 C31 HN30 CONECT C31 4 N30 C32 C33 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C31 C32 H33 H33A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO18 1 O18 CONECT H20 1 C20 CONECT H26 1 C26 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 END HET LNH 54 HETNAM LNH 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyraz HETNAM 2 LNH olo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid FORMUL LNH C23 H21 N7 O3 RESIDUE LNK 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H23 1 C5 END HET LNK 17 HETNAM LNK PENTANE FORMUL LNK C5 H12 RESIDUE LNL 50 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET LNL 50 HETNAM LNL ALPHA-LINOLENIC ACID FORMUL LNL C18 H30 O2 RESIDUE LNM 26 CONECT N13 3 C14 HN13 H2 CONECT C14 4 N13 C15 C22 H14 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H25 CONECT C17 4 N16 H17 H17A H26 CONECT C22 4 C14 C27 H22 H22A CONECT O23 1 C15 CONECT C27 4 C22 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 N16 CONECT H26 1 C17 CONECT H2 1 N13 END HET LNM 26 HETNAM LNM N-methyl-L-leucinamide FORMUL LNM C7 H16 N2 O1 RESIDUE LNO 24 CONECT N 3 CA HN1 HN2A CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C ON2 HN2 CONECT ON2 2 N2 HO2 CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN2 1 N2 CONECT HO2 1 ON2 END HET LNO 24 HETNAM LNO L-LEUCYL-HYDROXYLAMINE FORMUL LNO C6 H14 N2 O2 RESIDUE LNP 88 CONECT CAA 4 CAB CAF HAA HAAA CONECT CAB 4 CAA CAC CAG HAB CONECT CAC 3 CAB CAD CAJ CONECT CAD 4 CAC CAE CAO CAR CONECT CAE 4 CAD CAF CAQ CAS CONECT CAF 4 CAA CAE HAF HAFA CONECT CAG 4 CAB CAH CAK CAT CONECT CAH 4 CAG CAI CAN HAH CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 3 CAC CAI HAJ CONECT CAK 4 CAG CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN OBH HAM CONECT CAN 4 CAH CAM CAW CAX CONECT CAO 4 CAD CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAE CAP CAV HAQ CONECT CAR 3 CAD CBF HAR CONECT CAS 4 CAE HAS HASA HASB CONECT CAT 4 CAG HAT HATA HATB CONECT CAV 4 CAQ CAY CAZ HAV CONECT CAW 4 CAN HAW HAWA HAWB CONECT CAX 4 CAN HAX HAXA HAXB CONECT CAY 4 CAV HAY HAYA HAYB CONECT CAZ 4 CAV CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBE HBC CONECT CBD 4 CBC HBD HBDA HBDB CONECT CBE 4 CBC HBE HBEA HBEB CONECT CBF 3 CAR CBG CBH CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 4 CBF CBG HBH HBHA CONECT OBH 2 CAM HOBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HOBH 1 OBH END HET LNP 88 HETNAM LNP (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanos HETNAM 2 LNP t-7-en-3-ol FORMUL LNP C33 H54 O1 RESIDUE LNQ 45 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H141 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 C17 O19 CONECT C17 3 C16 C18 O20 CONECT C18 3 C15 C17 N21 CONECT O19 1 C16 CONECT O20 1 C17 CONECT N21 3 C18 H211 H212 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H211 1 N21 CONECT H212 1 N21 END HET LNQ 45 HETNAM LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO} HETNAM 2 LNQ -CYCLOBUT-3-ENE-1,2-DIONE FORMUL LNQ C14 H24 N2 O5 RESIDUE LNR 23 CONECT OAC 2 CAJ HOAC CONECT CAJ 3 OAC CAG CAI CONECT CAG 3 CAJ CAK HAG CONECT CAI 3 CAJ OAB CAE CONECT OAB 2 CAI HOAB CONECT CAE 3 CAI CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAG CAF CAL CONECT CAL 4 CAK OAD CAH HAL CONECT OAD 2 CAL HOAD CONECT CAH 4 CAL NAA HAH HAHA CONECT NAA 3 CAH HNAA HNAB CONECT HOAC 1 OAC CONECT HAG 1 CAG CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET LNR 23 HETSYN LNR NORADRENALINE HETNAM LNR L-NOREPINEPHRINE FORMUL LNR C8 H11 N1 O3 RESIDUE LNT 39 CONECT N14 3 CA H H2 CONECT CA 4 N14 C16 C17 H15 CONECT C16 4 CA O21 O22 N23 CONECT C17 4 CA C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT O21 2 C16 HO21 CONECT O22 2 C16 HO22 CONECT N23 3 C16 C24 HN23 CONECT C24 4 N23 C C27 H24 CONECT C 3 C24 O OXT CONECT O 1 C CONECT C27 4 C24 OG1 C29 H27 CONECT OG1 2 C27 HOG1 CONECT C29 4 C27 H29 H29A H29B CONECT H 1 N14 CONECT H2 1 N14 CONECT H15 1 CA CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT OXT 2 C HXT CONECT H27 1 C27 CONECT HOG1 1 OG1 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HXT 1 OXT END HET LNT 39 HETNAM LNT N-[(2S)-2-amino-1,1-dihydroxy-4-methylpentyl]-L-threoni HETNAM 2 LNT ne FORMUL LNT C10 H22 N2 O5 RESIDUE LNV 46 CONECT CAA 3 CAB OAF CAG CONECT CAB 3 CAA CAC HAB CONECT CAC 4 CAB CAD NAZ HAC CONECT CAD 4 CAC CAE NBG HAD CONECT CAE 4 CAD OAF CAJ HAE CONECT OAF 2 CAA CAE CONECT CAG 3 CAA OAH OAI CONECT OAH 2 CAG HOAH CONECT OAI 1 CAG CONECT CAJ 4 CAE CAK OAW HAJ CONECT CAK 4 CAJ CAL OAY HAK CONECT CAL 4 CAK OAM HAL HALA CONECT OAM 2 CAL HOAM CONECT OAW 2 CAJ CAX CONECT CAX 4 OAW HAX HAXA HAXB CONECT OAY 2 CAK HOAY CONECT NAZ 3 CAC CBA HNAZ CONECT CBA 3 NAZ NBB NBC CONECT NBB 2 CBA HNBB CONECT NBC 3 CBA HNBC HNBA CONECT CBD 3 CBE OBF NBG CONECT CBE 4 CBD HBE HBEA HBEB CONECT OBF 1 CBD CONECT NBG 3 CAD CBD HNBG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAM 1 OAM CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HOAY 1 OAY CONECT HNAZ 1 NAZ CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HNBA 1 NBC CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HNBG 1 NBG CONECT HOAH 1 OAH END HET LNV 46 HETSYN LNV Laninamivir HETNAM LNV 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri HETNAM 2 LNV deoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid FORMUL LNV C13 H22 N4 O7 RESIDUE LO1 24 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 O2 N7 CONECT O2 1 C2 CONECT C1' 3 C2' C6' N7 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 4 C4' N1 HC1 HC2 CONECT N1 3 C H1N1 H1N2 CONECT N7 3 C2 C1' H7 CONECT HXT 1 OXT CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HC1 1 C CONECT HC2 1 C CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H7 1 N7 END HET LO1 24 HETNAM LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, FORMUL LO1 C9 H10 N2 O3 RESIDUE LO2 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C18 CONECT C6 4 N5 C7 H6 H6A CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL10 C11 CONECT CL10 1 C9 CONECT C11 3 C9 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H13 H13A H13B CONECT C14 3 C11 O15 C17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H16 H16A H16B CONECT C17 3 C7 C14 H17 CONECT C18 3 N5 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C21 O25 C26 C30 CONECT O25 2 C24 HO25 CONECT C26 4 C24 F27 F28 F29 CONECT F27 1 C26 CONECT F28 1 C26 CONECT F29 1 C26 CONECT C30 4 C24 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO25 1 O25 END HET LO2 57 HETSYN LO2 2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}a HETSYN 2 LO2 mino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol HETNAM LO2 2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}- HETNAM 2 LO2 1,1,1,3,3,3-hexafluoropropan-2-ol FORMUL LO2 C22 H24 Cl1 F6 N1 O3 RESIDUE LO3 124 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 C21 CONECT C2 3 C1 C3 H2 CONECT O2 1 C1 CONECT C3 3 C2 C4 H3 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 C32 CONECT O4 2 C7 C33 CONECT C5 3 C4 C6 H5 CONECT O5 2 C9 C13 CONECT C6 4 O3 C5 C7 H6 CONECT O6 2 C15 C34 CONECT C7 4 O4 C6 C8 H7 CONECT O7 2 C17 C36 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C19 C37 CONECT C9 4 O5 C8 C10 H9 CONECT O9 2 C23 HO9 CONECT C10 3 C9 C11 H10 CONECT O10 2 C27 C31 CONECT C11 3 C10 C12 H11 CONECT O11 2 C29 C41 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 O5 C12 C14 H13 CONECT O13 2 C16 C35 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 O6 C14 C16 H15 CONECT C16 4 O13 C15 C17 C35 CONECT C17 4 O7 C16 C18 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O8 C18 C20 H19 CONECT C20 4 C19 C21 C38 H20 CONECT C21 4 O1 C20 C22 H21 CONECT C22 4 C21 C23 C39 H22 CONECT C23 4 O9 C22 C24 H23 CONECT C24 4 C23 C25 C40 H24 CONECT C25 4 C24 C26 H25 H69 CONECT C26 4 C25 C27 H26 H70 CONECT C27 4 O10 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 O11 C28 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 O10 C30 C42 H31 CONECT C32 4 C4 H32 H32A H32B CONECT C33 4 O4 H33 H33A H33B CONECT C34 4 O6 H34 H34A H34B CONECT C35 4 O13 C16 H35 H35A CONECT C36 4 O7 H36 H36A H36B CONECT C37 4 O8 H37 H37A H37B CONECT C38 4 C20 H38 H38A H38B CONECT C39 4 C22 H39 H39A H39B CONECT C40 4 C24 H40 H40A H40B CONECT C41 4 O11 H41 H41A H41B CONECT C42 4 C31 H42 H42A H42B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H69 1 C25 CONECT H70 1 C26 END HET LO3 124 HETNAM LO3 (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9 HETNAM 2 LO3 -{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyl HETNAM 3 LO3 tetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17- HETNAM 4 LO3 tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo HETNAM 5 LO3 [17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one FORMUL LO3 C42 H70 O12 RESIDUE LOA 72 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 C26 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C10 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C14 H13 CONECT C9 4 C8 C10 C11 H14 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C13 C16 C20 H24 CONECT C18 4 C13 H25 H26 H27 CONECT C19 4 C10 H28 H29 H30 CONECT C20 4 C17 C21 C22 H31 CONECT C21 4 C20 H32 H33 H34 CONECT C22 4 C20 C23 H35 H36 CONECT C23 4 C22 C24 H37 H38 CONECT C24 3 C23 OT1 OT2 CONECT C25 4 C26 H39 H40 H41 CONECT C26 3 O3 C25 O25 CONECT OT1 1 C24 CONECT OT2 2 C24 H42 CONECT O25 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 OT2 END HET LOA 72 HETSYN LOA Lithocholic acid acetate HETNAM LOA (3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid FORMUL LOA C26 H42 O4 RESIDUE LOB 52 CONECT O1 1 C3 CONECT C3 3 O1 C1 C8 CONECT C1 3 C3 C2 C4 CONECT C2 3 C1 C5 H2 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C4 H7 CONECT C4 3 C1 C7 H4 CONECT C8 4 C3 C9 H8C1 H8C2 CONECT C9 4 C8 C12 N1 H9 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C13 H151 H152 CONECT C13 4 C15 C11 H131 H132 CONECT C11 4 C13 N1 C14 H11 CONECT N1 3 C9 C11 C22 CONECT C22 4 N1 H221 H222 H223 CONECT C14 4 C11 C16 H141 H142 CONECT C16 4 C14 O2 C17 H16 CONECT O2 2 C16 HA CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C10 H21 CONECT C10 3 C21 C19 H10 CONECT C19 3 C17 C10 H19 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT HA 1 O2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H19 1 C19 END HET LOB 52 HETSYN LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIP HETSYN 2 LOB ERIDIN-2-YL}-1-PHENYLETHANONE HETNAM LOB LOBELINE FORMUL LOB C22 H27 N1 O2 RESIDUE LOC 54 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 H13 H13A H13B CONECT N1 3 C12 C11 HN1 CONECT C11 4 N1 C14 C10 H11 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 3 C9 C7 C22 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C3 O3 CONECT C3 3 C5 C1 O2 CONECT C1 3 C3 O1 C22 CONECT O1 2 C1 C2 CONECT C2 4 O1 H2 H2A H2B CONECT O2 2 C3 C4 CONECT C4 4 O2 H4 H4A H4B CONECT O3 2 C5 C6 CONECT C6 4 O3 H6 H6A H6B CONECT C22 3 C8 C1 C21 CONECT C21 3 C14 C22 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C16 O6 CONECT C16 3 C15 C17 O5 CONECT O5 1 C16 CONECT O6 2 C17 C18 CONECT C18 4 O6 H18 H18A H18B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET LOC 54 HETSYN LOC COLCHICINE HETNAM LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benz HETNAM 2 LOC o[d]heptalen-7-yl]ethanamide FORMUL LOC C22 H25 N1 O6 RESIDUE LOF 22 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET LOF 22 HETNAM LOF 3-PHENYL-LACTIC ACID FORMUL LOF C9 H10 O3 RESIDUE LOG 30 CONECT C2 4 C3 N2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C2 C7 HA CONECT O1 2 N1 H1 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C5 C1 CONECT O6 2 C6 H6 CONECT C1 3 C2 O5 N1 CONECT O7 1 C7 CONECT N1 2 O1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 O1 END HET LOG 30 HETNAM LOG LOGNAC FORMUL LOG C8 H14 N2 O6 RESIDUE LOI 40 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C10 C12 H6 CONECT C7 3 C9 S23 H7 CONECT C8 3 N16 N21 H8 CONECT C10 3 C4 C6 S24 CONECT C13 3 N17 N20 S23 CONECT C15 3 C12 N20 O22 CONECT C1 4 C9 H1 H1A H1B CONECT C2 4 N19 H2 H2A H2B CONECT C3 4 N21 H3 H3A H3B CONECT C9 3 C7 C1 N17 CONECT C11 3 C5 C12 N19 CONECT C12 3 C6 C15 C11 CONECT C14 3 N18 N21 S24 CONECT N16 2 C8 N18 CONECT N17 2 C13 C9 CONECT N18 2 C14 N16 CONECT N19 3 C2 C11 HN19 CONECT N20 3 C13 C15 HN20 CONECT N21 3 C8 C3 C14 CONECT O22 1 C15 CONECT S23 2 C7 C13 CONECT S24 2 C10 C14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN19 1 N19 CONECT HN20 1 N20 END HET LOI 40 HETNAM LOI 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-met HETNAM 2 LOI hyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide FORMUL LOI C15 H16 N6 O1 S2 RESIDUE LOL 24 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HA CONECT C 4 CA O OXT HC CONECT O 2 C HO CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HO 1 O CONECT HXT 1 OXT END HET LOL 24 HETNAM LOL (2S)-2-amino-4-methylpentane-1,1-diol FORMUL LOL C6 H15 N1 O2 RESIDUE LOM 8 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 S1 H3 CONECT S1 2 C1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET LOM 8 HETNAM LOM THIAZOLE FORMUL LOM C3 H3 N1 S1 RESIDUE LOP 113 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 C3 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 C5 O5 H4 CONECT C5 4 C4 O6 H51 H52 CONECT O5 2 C4 C6 CONECT O6 2 C5 C24 CONECT C6 3 O5 O7 C7 CONECT O7 1 C6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O6 O8 C25 CONECT O8 1 C24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 xxCONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET LOP 113 HETSYN LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE HETNAM LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1- HETNAM 2 LOP [(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE FORMUL LOP C35 H68 N1 O8 P1 RESIDUE LOR 42 CONECT CL 1 C6 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 C4 N8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 CL C5 C7 H6 CONECT C7 3 C6 C8 N8 CONECT C8 3 C7 O81 O82 CONECT N8 2 C3 C7 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 N22 C23 H22 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO82 1 O82 END HET LOR 42 HETSYN LOR (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}- HETSYN 2 LOR 2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carbo HETSYN 3 LOR xylic acid HETNAM LOR LORACABEF (Open form) FORMUL LOR C16 H18 Cl1 N3 O4 RESIDUE LOS 49 CONECT N2 3 OS C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT CG 3 ND1 CD2 HG CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 OS C8 C12 CONECT N26 3 OS C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 OS C32 C36 CONECT ND1 3 OS CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HG 1 CG CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET LOS 49 HETNAM LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL LOS C23 H19 N6 Os1 2+ RESIDUE LOV 41 CONECT CD1 4 C1G HD11 HD12 HD13 CONECT CD2 4 C1G HD21 HD22 HD23 CONECT C1G 4 CD1 CD2 C1B H1G CONECT C1B 4 C1G C1A H1B1 H1B2 CONECT C1A 4 C1B CS N H1A CONECT CS 4 C1A OS CT HS1 CONECT N 3 C1A H H2 CONECT OS 2 CS HOS CONECT CT 4 CS CA HT1 HT2 CONECT CA 4 CT CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1G 1 C1G CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1A 1 C1A CONECT HS1 1 CS CONECT H 1 N CONECT H2 1 N CONECT HOS 1 OS CONECT HT1 1 CT CONECT HT2 1 CT CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET LOV 41 HETNAM LOV 5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID FORMUL LOV C12 H25 N1 O3 RESIDUE LOX 21 CONECT C1 3 C2 N1 N2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C1 C5 HN1 CONECT O22 2 N2 HO22 CONECT N2 2 C1 O22 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HO22 1 O22 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET LOX 21 HETSYN LOX XYLOSE-DERIVED LACTAM OXIME HETNAM LOX 3,4,5-TRIHYDOXY-PIPERIDINE-2-ONE-OXIME FORMUL LOX C5 H10 N2 O4 RESIDUE LOZ 53 CONECT C27 3 C29 C25 H27 CONECT C29 3 C27 C31 H29 CONECT C25 3 C27 C24 H25 CONECT C31 3 C29 C23 H31 CONECT C7 3 C9 C6 H7 CONECT C9 3 C7 C11 H9 CONECT C5 3 C6 C17 C2 CONECT C24 3 C25 C23 C33 CONECT C23 3 C31 C24 C21 CONECT C6 3 C7 C5 C18 CONECT C11 3 C9 C17 O12 CONECT C17 3 C5 C11 O16 CONECT C2 3 C5 O3 O1 CONECT C40 3 C42 N38 O41 CONECT C33 4 C24 C36 H331 H332 CONECT C13 4 O12 O16 H131 H132 CONECT C21 4 C23 C36 C18 H21 CONECT C36 4 C33 C21 N38 H36 CONECT C18 4 C6 C21 H181 H182 CONECT C42 4 C40 C45 H421 H422 CONECT C45 4 C42 C48 H451 H452 CONECT C48 4 C45 N51 H481 H482 CONECT N38 3 C40 C36 H38 CONECT N51 3 C48 H511 H512 CONECT O3 2 C2 H3 CONECT O1 1 C2 CONECT O41 1 C40 CONECT O12 2 C11 C13 CONECT O16 2 C17 C13 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H38 1 N38 CONECT H36 1 C36 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H511 1 N51 CONECT H512 1 N51 END HET LOZ 53 HETNAM LOZ 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-in HETNAM 2 LOZ den-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid FORMUL LOZ C22 H24 N2 O5 RESIDUE LP1 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN7 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN3 CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET LP1 116 HETNAM LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4- HETNAM 2 LP1 METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACI HETNAM 3 LP1 D [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PRO HETNAM 4 LP1 PYL]-AMIDE FORMUL LP1 C45 H58 N6 O7 RESIDUE LP2 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HNJ CONECT C20 4 N19 C21 C23 H20 CONECT C21 3 C20 O22 N26 CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT O34 2 C32 HOY CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN7 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN3 CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNJ 1 N19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET LP2 116 HETNAM LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMIN HETNAM 2 LP2 O-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONY HETNAM 3 LP2 L]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE FORMUL LP2 C45 H58 N6 O7 RESIDUE LP3 90 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO2 1 O2 xxCONECT H1P 1 O1P END HET LP3 90 HETNAM LP3 (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA- HETNAM 2 LP3 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL LP3 C26 H55 N1 O7 P1 1+ RESIDUE LP4 114 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C28 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P45 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C16 H8 H8A CONECT C16 4 C8 C17 O44 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT C28 3 O3 C29 O42 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 O43 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT O42 1 C28 CONECT O43 2 C30 HO43 CONECT O44 2 C16 HO44 CONECT P45 4 O4 O46 O47 O48 CONECT O46 2 P45 HO46 CONECT O47 2 P45 HO47 CONECT O48 1 P45 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HO43 1 O43 CONECT HO44 1 O44 xxCONECT HO46 1 O46 xxCONECT HO47 1 O47 END HET LP4 114 HETNAM LP4 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hy HETNAM 2 LP4 droxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyr HETNAM 3 LP4 anose FORMUL LP4 C34 H66 N1 O12 P1 RESIDUE LP5 114 CONECT O48 2 P45 HO48 CONECT P45 4 O48 O46 O47 O1 CONECT O46 2 P45 HO46 CONECT O47 1 P45 CONECT O1 2 P45 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 C16 H81 H82 CONECT C16 4 C8 O44 C17 H16 CONECT O44 2 C16 HO44 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O7 1 C7 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT O3 2 C3 C28 CONECT C28 3 O3 O42 C29 CONECT O42 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O43 C31 H30 CONECT O43 2 C30 HO43 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 xxCONECT HO48 1 O48 xxCONECT HO46 1 O46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT HO44 1 O44 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT HO43 1 O43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET LP5 114 HETNAM LP5 (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R HETNAM 2 LP5 )-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO- HETNAM 3 LP5 2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE FORMUL LP5 C34 H66 N1 O12 P1 RESIDUE LP6 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG CE HD1C HD2C CONECT CE 4 CD NZ HE1C HE2C CONECT NZ 3 CE CM CCD CONECT CM 4 NZ C13 HM1C HM2C CONECT C 3 CA O OXT CONECT C13 4 CM CCA H131 H132 CONECT O 1 C CONECT CCA 4 C13 CCC HCA1 HCA2 CONECT CCC 4 CCA CCD HCC1 HCC2 CONECT CCD 4 NZ CCC HCD1 HCD2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT H131 1 C13 CONECT H132 1 C13 CONECT HOT 1 OXT CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCC1 1 CCC CONECT HCC2 1 CCC END HET LP6 37 HETNAM LP6 6-piperidin-1-yl-L-norleucine FORMUL LP6 C11 H22 N2 O2 RESIDUE LP7 30 CONECT C 3 C1 C2 H CONECT N 2 C1 C4 CONECT O 2 C8 H11 CONECT C1 3 C N H1 CONECT C2 3 C C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 N C3 N5 CONECT N5 3 C4 C6 O9 CONECT C6 3 N5 C7 O10 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 O C3 C7 H12 CONECT O9 2 N5 HO9 CONECT O10 1 C6 CONECT C11 3 C7 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H11 1 O CONECT H12 1 C8 END HET LP7 30 HETNAM LP7 ethyl 1,4-dihydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine HETNAM 2 LP7 -3-carboxylate FORMUL LP7 C11 H12 N2 O5 RESIDUE LP8 32 CONECT C 3 N C2 O3 CONECT N 3 C O C4 CONECT O 2 N HO CONECT C1 3 C2 C5 O10 CONECT C2 3 C C1 C11 CONECT O3 1 C CONECT C4 3 N C5 N9 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C4 C8 CONECT O10 2 C1 H151 CONECT C11 4 C2 C12 C15 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO 1 O CONECT H151 1 O10 END HET LP8 32 HETNAM LP8 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one FORMUL LP8 C13 H14 N2 O3 RESIDUE LP9 53 CONECT C 3 C1 C4 H CONECT N 2 C2 C3 CONECT O 2 C8 H20 CONECT C1 3 C C2 O13 CONECT C2 3 N C1 H2 CONECT C3 3 N C4 N5 CONECT C4 3 C C3 C8 CONECT N5 3 C3 C6 O12 CONECT C6 3 N5 C7 O11 CONECT C7 3 C6 C8 C9 CONECT C8 3 O C4 C7 CONECT C9 3 C7 O10 O25 CONECT O10 1 C9 CONECT O11 1 C6 CONECT O12 2 N5 HO12 CONECT O13 2 C1 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C17 C21 C23 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N20 C24 H23 H211 CONECT C24 4 C23 H24 H24A H221 CONECT O25 2 C9 C27 CONECT C26 4 C27 H26 H26A H231 CONECT C27 4 O25 C26 H27 H241 CONECT H 1 C CONECT H2 1 C2 CONECT HO12 1 O12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H20 1 O CONECT H211 1 C23 CONECT H221 1 C24 CONECT H231 1 C26 CONECT H241 1 C27 END HET LP9 53 HETNAM LP9 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihy HETNAM 2 LP9 droxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium FORMUL LP9 C21 H23 N3 O6 RESIDUE LPA 26 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 S8 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 S8 H8 H8A CONECT S8 2 S6 C8 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET LPA 26 HETSYN LPA 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid HETNAM LPA LIPOIC ACID FORMUL LPA C8 H14 O2 S2 RESIDUE LPB 26 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S8 H81 H82 CONECT S8 2 C8 S6 CONECT S6 2 C6 S8 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET LPB 26 HETNAM LPB 5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid FORMUL LPB C8 H14 O2 S2 RESIDUE LPC 78 CONECT C0A 4 N1 H0A1 H0A2 H0A3 CONECT C0B 4 N1 H0B1 H0B2 H0B3 CONECT C0C 4 N1 H0C1 H0C2 H0C3 CONECT N1 4 C0A C0B C0C C2 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 2 P5 HO5A CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 H91 H92 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL CN HM1 HM2 CONECT CN 4 CM HN1 HN2 HN3 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H0B1 1 C0B CONECT H0B2 1 C0B CONECT H0B3 1 C0B CONECT H0C1 1 C0C CONECT H0C2 1 C0C CONECT H0C3 1 C0C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HO5A 1 O5A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN END HET LPC 78 HETNAM LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE FORMUL LPC C22 H47 N1 O7 P1 1+ RESIDUE LPD 18 CONECT O 1 C CONECT C 3 O N2 CA CONECT N2 3 C HN21 HN22 CONECT CA 4 C N CB HA CONECT N 3 CA CD H CONECT CD 4 N CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CA CG HB2 HB3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET LPD 18 HETNAM LPD L-PROLINAMIDE FORMUL LPD C5 H10 N2 O1 RESIDUE LPE 91 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2H C3 H21 CONECT O2H 2 C2 HO21 CONECT C3 4 C2 O3 H31 H32 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 2 P HO31 CONECT O33 2 P C31 CONECT C31 4 O33 C32 H311 H312 CONECT C32 4 C31 N H321 H322 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N H1N1 H1N2 H1N3 CONECT C2N 4 N H2N1 H2N2 H2N3 CONECT C3N 4 N H3N1 H3N2 H3N3 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2H CONECT H31 1 C3 CONECT H32 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT HO31 1 O32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H2N3 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H3N3 1 C3N CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LPE 91 HETSYN LPE LPC-ETHER HETNAM LPE 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL LPE C26 H57 N1 O6 P1 1+ RESIDUE LPF 49 CONECT C1 4 F11 F12 F13 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 CP1 H41 H42 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT N3 3 C3 CN1 HN3 CONECT CN1 3 N3 ON1 CN2 CONECT ON1 1 CN1 CONECT CN2 4 CN1 NL1 CA1 HN2 CONECT NL1 3 CN2 CL1 HL1 CONECT CL1 3 NL1 OL1 CL2 CONECT OL1 1 CL1 CONECT CL2 4 CL1 HL21 HL22 HL23 CONECT CA1 4 CN2 CA2 HA11 HA12 CONECT CA2 4 CA1 CA3 CA4 HA2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT CA4 4 CA2 HA41 HA42 HA43 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HN3 1 N3 CONECT HN2 1 CN2 CONECT HL1 1 NL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL23 1 CL2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 END HET LPF 49 HETNAM LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-B HETNAM 2 LPF UTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROME HETNAM 3 LPF THYL KETONE) FORMUL LPF C18 H23 F3 N2 O3 RESIDUE LPG 12 CONECT CB 2 CA CG CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CA 4 CB C N HCA CONECT CG 2 CB HCG CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HCG 1 CG END HET LPG 12 HETSYN LPG 2-AMINO-BUT-3-YNOIC ACID HETNAM LPG L-PROPARGYLGLYCINE FORMUL LPG C4 H5 N1 O2 RESIDUE LPL 44 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA1 HM1 HM2 CONECT CA1 4 CM CB1 C HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD3 CD4 HG1 CONECT CD3 4 CG1 HD31 HD32 HD33 CONECT CD4 4 CG1 HD41 HD42 HD43 CONECT C 3 CA1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET LPL 44 HETNAM LPL LEU-HYDROXYETHYLENE-LEU FORMUL LPL C13 H27 N1 O3 RESIDUE LPM 29 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 HS6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S8 H81 H82 CONECT S8 2 C8 HS8 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HS6 1 S6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HS8 1 S8 END HET LPM 29 HETNAM LPM 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE FORMUL LPM C8 H17 N1 O1 S2 RESIDUE LPN 85 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C4 CONECT C3 3 C2 O5 C6 CONECT C4 3 C2 C7 H4 CONECT O5 2 C3 C8 CONECT C6 3 C3 CL9 C10 CONECT C7 3 C4 C10 C11 CONECT C8 4 O5 C12 H8 H8A CONECT CL9 1 C6 CONECT C10 3 C6 C7 H10 CONECT C11 4 C7 H11 H11A H11B CONECT C12 4 C8 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 C20 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 C23 C24 H21 CONECT C22 4 C20 C25 H22 H22A CONECT C23 3 C21 O26 N27 CONECT C24 4 C21 N28 H24 H24A CONECT C25 4 C22 N28 H25 H25A CONECT O26 1 C23 CONECT N27 3 C23 C29 C30 CONECT N28 3 C24 C25 HN28 CONECT C29 4 N27 C31 C32 H29 CONECT C30 4 N27 C33 H30 H30A CONECT C31 4 C29 C32 H31 H31A CONECT C32 4 C29 C31 H32 H32A CONECT C33 3 C30 C34 C35 CONECT C34 3 C33 CL36 C37 CONECT C35 3 C33 C38 H35 CONECT CL36 1 C34 CONECT C37 3 C34 C39 H37 CONECT C38 3 C35 C39 C40 CONECT C39 3 C37 C38 H39 CONECT C40 4 C38 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 O43 H42 H42A CONECT O43 2 C42 C44 CONECT C44 4 O43 H44 H44A H44B CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 END HET LPN 85 HETNAM LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclop HETNAM 2 LPN ropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phen HETNAM 3 LPN yl}piperidine-3-carboxamide FORMUL LPN C35 H41 Cl3 N2 O4 RESIDUE LPO 82 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C1 C5 O9 C10 CONECT C7 3 C5 N8 O29 CONECT N8 3 C7 C30 C31 CONECT O9 2 C6 HO9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C10 N12 H11 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O16 2 C13 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 O19 H18 H18A CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 CL27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 CL26 CONECT CL26 1 C25 CONECT CL27 1 C21 CONECT C28 4 C23 H28 H28A H28B CONECT O29 1 C7 CONECT C30 4 N8 C32 H30 H30A CONECT C31 4 N8 C38 C39 H31 CONECT C32 3 C30 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 CL40 CONECT C38 4 C31 C39 H38 H38A CONECT C39 4 C31 C38 H39 H39A CONECT CL40 1 C37 CONECT C41 4 C34 C42 H41 H41A CONECT C42 4 C41 O43 H42 H42A CONECT O43 2 C42 C44 CONECT C44 4 O43 H44 H44A H44B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 END HET LPO 82 HETSYN LPO (3'S,4'R)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]- HETSYN 2 LPO 4'-hydroxy-1',2',3',4',5',6'-hexahydro-[3,4']bipyridiny HETSYN 3 LPO l-3'-carboxylic acid [2-chloro-5-(2-methoxy-ethyl)-benz HETSYN 4 LPO yl]-cyclopropyl-amide HETNAM LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopr HETNAM 2 LPO opyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyrid HETNAM 3 LPO in-3-yl}-4-hydroxypiperidine-3-carboxamide FORMUL LPO C33 H38 Cl3 N3 O5 RESIDUE LPP 113 CONECT P1 4 O2 O3 O4 O5 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 C6 CONECT C6 4 O5 C7 HC61 HC62 CONECT C7 4 C6 C8 O9 HC7 CONECT C8 4 C7 O27 HC81 HC82 CONECT O9 2 C7 C11 CONECT O27 2 C8 C29 CONECT C11 3 O9 O10 C12 CONECT O10 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C29 3 O27 O28 C30 CONECT O28 1 C29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 xxCONECT HO2 1 O2 xxCONECT HO4 1 O4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET LPP 113 HETSYN LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-DIPALMITO HETSYN 2 LPP YL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-PHOSPHATIDIC HETSYN 3 LPP ACID; 1,2-DIPALMITOYLDISODIUM SALT HETNAM LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXAD HETNAM 2 LPP ECANOATE FORMUL LPP C35 H69 O8 P1 RESIDUE LPQ 83 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 C15 H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 O13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 2 C10 C14 CONECT C14 4 O13 C18 H14 H14A CONECT C15 3 C5 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C29 C30 CONECT C18 4 C14 O19 H18 H18A CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 CL26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 CL27 CONECT CL26 1 C21 CONECT CL27 1 C25 CONECT C28 4 C23 H28 H28A H28B CONECT C29 4 N17 C31 H29 H29A CONECT C30 4 N17 C40 C41 H30 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 CL37 CONECT CL37 1 C36 CONECT C38 4 C33 N39 H38 H38A CONECT N39 3 C38 C42 HN39 CONECT C40 4 C30 C41 H40 H40A CONECT C41 4 C30 C40 H41 H41A CONECT C42 4 N39 C43 C44 H42 CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C42 C43 H44 H44A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 END HET LPQ 83 HETSYN LPQ (3'R,4'S)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]- HETSYN 2 LPQ 1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carbox HETSYN 3 LPQ ylic acid (2-chloro-5-cyclopropylaminomethyl-benzyl)-cy HETSYN 4 LPQ clopropyl-amide HETNAM LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl} HETNAM 2 LPQ -N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)et HETNAM 3 LPQ hoxy]pyridin-3-yl}piperidine-3-carboxamide FORMUL LPQ C34 H39 Cl3 N4 O3 RESIDUE LPR 60 CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT C3 3 O2 O3 C4 CONECT C4 4 C3 C14 HB N1 CONECT C14 4 C4 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H2 1 O2 CONECT HB 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT N1 3 C4 C2 H1 CONECT N3 3 C13 H3N1 H3N2 CONECT C1 3 C2 O1 N2 CONECT C2 4 N1 C1 C10 HA CONECT O1 1 C1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N3 C12 H131 H132 CONECT H1 1 N1 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N2 3 C1 C5 C8 CONECT C5 4 N2 C6 C9 H5 CONECT C6 4 C5 C7 H6 H62 CONECT C7 4 C6 C8 H7 H72 CONECT C8 4 N2 C7 H8C1 H8C2 CONECT C9 3 O4 O5 C5 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H72 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 END HET LPR 60 HETSYN LPR LISINOPRIL HETNAM LPR [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE FORMUL LPR C21 H31 N3 O5 RESIDUE LPS 76 CONECT OT2 2 C HT2 CONECT C 3 OT2 OT1 C12 CONECT OT1 1 C CONECT C12 4 C N C11 H12 CONECT N 3 C12 HN1 HN2 CONECT C11 4 C12 O12 H111 H112 CONECT O12 2 C11 P CONECT P 4 O12 O13 O14 O11 CONECT O13 1 P CONECT O14 2 P H14 CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12A CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 H21 CONECT C3 4 C2 O31 H31A H32A CONECT O31 2 C3 C31 CONECT C31 4 O31 O32 C32 H31 CONECT O32 2 C31 H32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT HT2 1 OT2 CONECT H12 1 C12 CONECT HN1 1 N CONECT HN2 1 N CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT H14 1 O14 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET LPS 76 HETSYN LPS LYSOPHOSPHOTIDYLSERINE HETNAM LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL HETNAM 2 LPS ]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE FORMUL LPS C21 H44 N1 O9 P1 RESIDUE LPT 25 CONECT C8 4 C7 C3 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C8 C4 N2 H3 CONECT N2 4 C3 PT HN21 HN22 CONECT N1 4 PT HN11 HN12 HN13 CONECT PT 2 N2 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 END HET LPT 25 HETNAM LPT CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX FORMUL LPT C6 H16 N2 Pt1 2+ RESIDUE LPX 74 CONECT O7 1 C6 CONECT C6 3 O7 O6 C7 CONECT O6 2 C6 C5 CONECT C5 4 O6 C4 H5 H5A CONECT C4 4 C5 O5 C3 H4 CONECT O5 2 C4 HO5 CONECT C3 4 C4 O1 H3 H3A CONECT O1 2 C3 P1 CONECT P1 4 O1 O3 O2 O4 CONECT O3 2 P1 HO3 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 HN1 HN1A CONECT O4 1 P1 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H3A 1 C3 xxCONECT HO3 1 O3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET LPX 74 HETNAM LPX (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2- HETNAM 2 LPX hydroxypropyl hexadecanoate FORMUL LPX C21 H44 N1 O7 P1 RESIDUE LQQ 62 CONECT O01 1 C02 CONECT C02 3 O01 C01 C03 CONECT C01 4 C02 H011 H012 H013 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 H051 H052 H053 CONECT C06 3 C04 C07 C09 CONECT C07 3 C06 N01 H1 CONECT N01 2 C07 C08 CONECT C08 3 N01 N02 N04 CONECT N02 2 C08 C09 CONECT C09 3 C06 N02 N03 CONECT N03 3 C09 C10 C15 CONECT C10 4 N03 C11 C14 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 H141 H142 CONECT C15 3 C03 N03 O02 CONECT O02 1 C15 CONECT N04 3 C08 C16 H04 CONECT C16 3 N04 N05 C20 CONECT N05 2 C16 C17 CONECT C17 3 N05 C18 H17 CONECT C18 3 C17 C19 N06 CONECT C19 3 C18 C20 H19 CONECT C20 3 C16 C19 H20 CONECT N06 3 C18 C21 C24 CONECT C21 4 N06 C22 H211 H212 CONECT C22 4 C21 N07 H221 H222 CONECT N07 3 C22 C23 H07 CONECT C23 4 N07 C24 H231 H232 CONECT C24 4 N06 C23 H241 H242 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H053 1 C05 CONECT H1 1 C07 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H04 1 N04 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H07 1 N07 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 END HET LQQ 62 HETNAM LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYR HETNAM 2 LQQ IDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL LQQ C24 H29 N7 O2 RESIDUE LQZ 39 CONECT C 3 O CA NAL CONECT N 3 CA CAI CAJ CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 CAI HAAA HAAB HAAC CONECT CAB 4 CAJ HAB HABA HABB CONECT CAC 4 CAN HAC HACA HACB CONECT CAD 4 CAO HAD HADA HADB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAN HAG CONECT CAH 3 CAF CAO HAH CONECT CAI 4 N CAA HAI HAIA CONECT CAJ 4 N CAB HAJ HAJA CONECT NAL 3 C CAP HNAL CONECT CAN 3 CAC CAG CAP CONECT CAO 3 CAD CAH CAP CONECT CAP 3 NAL CAN CAO CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAL 1 NAL END HET LQZ 39 HETNAM LQZ 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide FORMUL LQZ C14 H22 N2 O1 RESIDUE LRB 116 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H383 H382 H381 CONECT C39 4 C22 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C48 H462 H461 CONECT O47 1 C48 CONECT C48 3 C46 O47 N49 CONECT N49 3 C48 C53 H49 CONECT C50 4 C51 C57 C58 H50 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 C59 H52 CONECT C53 4 N49 C52 C54 H53 CONECT C54 4 C53 C55 C58 H54 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 H572 H571 CONECT C58 4 C50 C54 H582 H581 CONECT C59 4 C52 C56 H592 H591 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H56 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 END HET LRB 116 HETNAM LRB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 LRB C9-ADAMANTANE RUTHENIUM (II) FORMUL LRB C50 H57 N7 O1 Ru1 2+ RESIDUE LRD 39 CONECT OBL 2 SBA H14 CONECT SBA 4 OBL OBJ OBK CAW CONECT OBJ 1 SBA CONECT OBK 1 SBA CONECT CAW 3 SBA CAV CAX CONECT CAV 3 CAW CAU H1 CONECT CAU 3 CAV CAZ H2 CONECT CAZ 3 CAU CAY H3 CONECT CAY 3 CAZ CAX H4 CONECT CAX 3 CAW CAY CAS CONECT CAS 3 CAX CBE CAM CONECT CBE 3 CAS CBF CBD CONECT CBF 3 CBE CBG H6 CONECT CBG 3 CBF CLB CBB CONECT CLB 1 CBG CONECT CBB 3 CBG OBH CBC CONECT OBH 1 CBB CONECT CBC 3 CBB CBD H8 CONECT CBD 3 CBE CBC H9 CONECT CAM 3 CAS CAN CAR CONECT CAN 3 CAM CAO H10 CONECT CAO 3 CAN CLA CAP CONECT CLA 1 CAO CONECT CAR 3 CAM CAQ H11 CONECT CAQ 3 CAR CAP H12 CONECT CAP 3 CAO CAQ O1 CONECT O1 2 CAP H13 CONECT H1 1 CAV CONECT H2 1 CAU CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H6 1 CBF CONECT H8 1 CBC CONECT H9 1 CBD CONECT H10 1 CAN CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 O1 CONECT H14 1 OBL END HET LRD 39 HETSYN LRD Chlorophenol Red HETNAM LRD 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohe HETNAM 2 LRD xa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid FORMUL LRD C19 H12 Cl2 O5 S1 RESIDUE LRG 42 CONECT CAI 3 CAE CAT HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAF CAT HAJ CONECT CAT 3 CAI CAJ CAQ CONECT CAQ 4 CAT CAX HAQ HAQA CONECT CAX 4 CAQ CAS OAR HAX CONECT CAS 3 CAX OAB OAA CONECT OAB 2 CAS HAB CONECT OAA 1 CAS CONECT OAR 2 CAX CAU CONECT CAU 3 OAR CAN CAM CONECT CAN 3 CAU CAP HAN CONECT CAP 3 CAN CAW HAP CONECT CAM 3 CAU CAO HAM CONECT CAO 3 CAM CAW HAO CONECT CAW 3 CAP CAO CAV CONECT CAV 3 CAW CAK CAL CONECT CAK 3 CAV CAG HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAV CAH HAL CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAX 1 CAX CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAB 1 OAB END HET LRG 42 HETNAM LRG (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid FORMUL LRG C21 H18 O3 RESIDUE LRH 23 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C2 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET LRH 23 HETNAM LRH 6-DEOXY-BETA-L-FRUCTOFURANOSE FORMUL LRH C6 H12 O5 RESIDUE LRO 34 CONECT OAB 2 CAN H1 CONECT CAN 3 OAB OAE CAQ CONECT OAE 1 CAN CONECT CAQ 3 CAN NAL CAR CONECT NAL 3 CAQ CAS H15 CONECT CAS 3 NAL OAC NAM CONECT OAC 1 CAS CONECT NAM 3 CAS CAT H2 CONECT CAT 3 NAM OAD CAR CONECT OAD 1 CAT CONECT CAR 3 CAQ CAT CAK CONECT CAK 4 CAR CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAH CAI CONECT CAH 3 CAP CAF H8 CONECT CAF 3 CAH CAO H9 CONECT CAO 3 CAF CAA CAG CONECT CAA 4 CAO H10 H11 H12 CONECT CAG 3 CAO CAI H13 CONECT CAI 3 CAP CAG H14 CONECT H1 1 OAB CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAF CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAG CONECT H14 1 CAI CONECT H15 1 NAL END HET LRO 34 HETNAM LRO 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr HETNAM 2 LRO opyrimidine-4-carboxylic acid FORMUL LRO C14 H14 N2 O4 RESIDUE LRU 49 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 N13 H8 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C30 H11 CONECT C30 3 C29 C31 H12 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H13 CONECT C34 3 C33 C35 H14 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 N37 H16 CONECT N37 3 RU C32 C36 CONECT CG 3 CD2 ND1 H17 CONECT CD2 3 CG NE2 H18 CONECT ND1 3 RU CG CE1 CONECT CE1 3 ND1 NE2 H19 CONECT NE2 2 CD2 CE1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C30 CONECT H13 1 C33 CONECT H14 1 C34 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 CG CONECT H18 1 CD2 CONECT H19 1 CE1 END HET LRU 49 HETNAM LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL LRU C23 H19 N6 Ru1 2+ RESIDUE LS1 38 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 H121 CONECT N17 3 C12 C20 H17N CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 H33N CONECT C35 4 N33 H351 H352 H353 CONECT H1N 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H121 1 C12 CONECT H17N 1 N17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H33N 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET LS1 38 HETNAM LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METH HETNAM 2 LS1 YL]AMINO}BENZENESULFONAMIDE FORMUL LS1 C16 H15 N3 O3 S1 RESIDUE LS2 42 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 S13 CONECT C5 3 C4 C6 N15 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N19 CONECT S13 2 C4 C14 CONECT C14 3 S13 N15 H141 CONECT N15 2 C5 C14 CONECT N19 3 N12 C21 H19N CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C29 4 C24 S34 H291 H292 CONECT S34 4 C29 O35 O36 N37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT N37 3 S34 C39 H37N CONECT C39 4 N37 H391 H392 H393 CONECT H1N 1 N1 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H141 1 C14 CONECT H19N 1 N19 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H37N 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET LS2 42 HETNAM LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4- HETNAM 2 LS2 E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE FORMUL LS2 C17 H15 N5 O3 S2 RESIDUE LS3 43 CONECT O5 1 C6 CONECT C6 3 O5 N7 C19 CONECT N7 3 C6 C8 H7N CONECT C8 3 N7 C9 C18 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 O13 C16 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 H141 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 H161 CONECT C17 3 C11 C18 H171 CONECT C18 3 C8 C17 C19 CONECT C19 3 C6 C18 C20 CONECT C20 3 C19 N21 H201 CONECT N21 3 C20 C22 H21N CONECT C22 3 N21 C23 C32 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C30 CONECT C25 4 C24 S26 H251 H252 CONECT S26 4 C25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 4 S26 C30 H291 H292 CONECT C30 3 C24 C29 C31 CONECT C31 3 C30 C32 H311 CONECT C32 3 C22 C31 H321 CONECT H7N 1 N7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H21N 1 N21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 END HET LS3 43 HETNAM LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]ME HETNAM 2 LS3 THYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL LS3 C20 H15 N3 O4 S1 RESIDUE LS4 41 CONECT O5 1 C6 CONECT C6 3 O5 N7 C14 CONECT N7 3 C6 C8 H71 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 C14 CONECT C14 3 C6 C13 C15 CONECT C15 3 C14 N16 H151 CONECT N16 3 C15 C17 H16N CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H211 CONECT C22 3 C17 C21 H221 CONECT S23 4 C20 O24 O25 N26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT N26 3 S23 C27 H26N CONECT C27 3 N26 S28 N31 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 H291 CONECT C30 3 C29 N31 H301 CONECT N31 2 C27 C30 CONECT H71 1 N7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H16N 1 N16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H26N 1 N26 CONECT H291 1 C29 CONECT H301 1 C30 END HET LS4 41 HETNAM LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO} HETNAM 2 LS4 -N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE FORMUL LS4 C18 H14 N4 O3 S2 RESIDUE LS5 40 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 H121 CONECT N17 3 C12 C20 H17N CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 H33N CONECT C35 3 N33 N36 N37 CONECT N36 2 C35 H36N CONECT N37 3 C35 H371 H372 CONECT H1N 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H121 1 C12 CONECT H17N 1 N17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H33N 1 N33 CONECT H36N 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET LS5 40 HETNAM LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYL HETNAM 2 LS5 ENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE FORMUL LS5 C16 H15 N5 O3 S1 RESIDUE LSA 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C1 CONECT C7 3 N9 O8 C1 CONECT C3 3 C4 C2 H3 CONECT S10 4 C6 N9 O12 O11 CONECT N9 3 C7 S10 HN9 CONECT O8 1 C7 CONECT C1 3 C6 C7 C2 CONECT C2 3 C3 C1 H2 CONECT O12 1 S10 CONECT O11 1 S10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H2 1 C2 END HET LSA 17 HETSYN LSA SACCHARIN HETNAM LSA 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE FORMUL LSA C7 H5 N1 O3 S1 RESIDUE LSB 79 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H7 H7A H7B CONECT C8 4 C7 C9 N12 H8 CONECT C9 4 C1 C8 O10 H9 CONECT O10 2 C9 C11 CONECT C11 3 O10 N12 O25 CONECT N12 3 C8 C11 C13 CONECT C13 3 N12 C14 O26 CONECT C14 4 C13 C15 C27 H14 CONECT C15 4 C14 C16 O29 H15 CONECT C16 4 C15 C17 C30 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C31 O33 CONECT C19 4 C18 C20 O33 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C34 O36 CONECT C23 4 C22 C24 O36 H23 CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C11 CONECT O26 1 C13 CONECT C27 4 C14 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O29 2 C15 HO29 CONECT C30 4 C16 H30 H30A H30B CONECT C31 4 C18 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT O33 2 C18 C19 CONECT C34 4 C22 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT O36 2 C22 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET LSB 79 HETNAM LSB (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R HETNAM 2 LSB ,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3- HETNAM 3 LSB hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazo HETNAM 4 LSB lidin-2-one FORMUL LSB C29 H43 N1 O6 RESIDUE LSC 88 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 C22 O33 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 P24 CONECT P24 4 O23 O25 O34 O35 CONECT O25 2 P24 HO25 CONECT C30 4 C31 O35 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 4 C31 C33 C34 C35 CONECT O32 1 C18 CONECT C33 4 N32 H33 H33A H33B CONECT O33 2 C21 HO33 CONECT C34 4 N32 H34 H34A H34B CONECT O34 1 P24 CONECT C35 4 N32 H35 H35A H35B CONECT O35 2 P24 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 xxCONECT HO25 1 O25 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT HO33 1 O33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET LSC 88 HETNAM LSC (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9- HETNAM 2 LSC trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide FORMUL LSC C26 H53 N1 O7 P1 1+ RESIDUE LSG 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 I8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 F7 CONECT F7 1 C6 CONECT I8 1 C2 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 C14 CONECT N11 3 C10 C12 C22 CONECT C12 3 N11 C13 C23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 O18 HN17 CONECT O18 2 N17 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 HO21 CONECT C22 4 N11 H22 H22A H22B CONECT C23 3 C12 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 H25 H25A H25B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET LSG 42 HETNAM LSG 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxye HETNAM 2 LSG thoxy)-1-methyl-1H-pyrrole-3-carboxamide FORMUL LSG C16 H17 F1 I1 N3 O4 RESIDUE LSM 81 CONECT SE 2 C1 C1' CONECT C1 4 SE C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A C10 CONECT C1' 4 SE C2' O5' H1' CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 O1B C3' C5' H4' CONECT O4B 2 C4B HO4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4B 1 O4B CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET LSM 81 HETSYN LSM DODECYL-BETA-D-SELENOMALTOSIDE HETNAM LSM dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-gluc HETNAM 2 LSM opyranoside FORMUL LSM C24 H46 O10 Se1 RESIDUE LSO 54 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 2 CE C4 CONECT C4 3 NZ C3 C5 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT S6 4 C5 O6 O5 C7 CONECT O6 1 S6 CONECT O5 1 S6 CONECT C7 4 S6 C8 H7C1 H7C2 CONECT C8 3 C7 O7 C9 CONECT O7 1 C8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 H4 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 O4 CONECT HXT 1 OXT END HET LSO 54 HETSYN LSO 2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-PROP HETSYN 2 LSO XLIDENEAMINO]-HEXANOIC ACID HETNAM LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)SULFONYL] HETNAM 2 LSO METHYL}PROPYLIDENE)-L-LYSINE FORMUL LSO C16 H26 N2 O9 S1 RESIDUE LSP 33 CONECT N 4 C12 HN1 HN2 HN3 CONECT C12 4 N C11 H121 H122 CONECT C11 4 C12 O13 H111 H112 CONECT P 4 O12 O14 O11 O13 CONECT O12 1 P CONECT O14 2 P H14 CONECT O11 2 P C1 CONECT O13 2 C11 P CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 H321 H322 H323 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT H14 1 O14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET LSP 33 HETSYN LSP 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE HETNAM LSP (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN HETNAM 2 LSP -1-AMINIUM 4-OXIDE FORMUL LSP C7 H17 N1 O7 P1 1+ RESIDUE LSR 39 CONECT CAF 4 CAE HAF HAFA H24 CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA CAC CONECT CAA 4 CAD HAA HAAA HAAB CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAK HAB CONECT CAK 3 CAB CAJ CAL CONECT CAJ 3 CAK CAI CAN CONECT CAI 4 CAJ HAI HAIA HAIB CONECT CAN 4 CAJ CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAL HAP HAPA CONECT CAL 4 CAK CAP CAH CAM CONECT CAH 4 CAL HAH HAHA HAHB CONECT CAM 4 CAL HAM HAMA HAMB CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT H24 1 CAF END HET LSR 39 HETNAM LSR 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl] HETNAM 2 LSR cyclohexene FORMUL LSR C15 H24 RESIDUE LSS 56 CONECT C1 3 O1 N2 CA CONECT N1 2 C2 C6 CONECT O1 1 C1 CONECT S1 4 N2 O5 O1A O2A CONECT C2 3 N1 N3 H2 CONECT N2 3 C1 S1 HN2 CONECT O2 2 C22 HO2 CONECT N3 2 C2 C4 CONECT O3 2 C23 HO3 CONECT C4 3 N3 C5 N9 CONECT N4 3 CA HN4 HN4A CONECT O4 2 C21 C24 CONECT C5 3 C4 C6 N7 CONECT O5 2 S1 C25 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 4 C9 C10 C11 H7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 CA H9 H9A CONECT N9 3 C4 C8 C21 CONECT CA 4 C1 N4 C9 HA CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C7 H11 H11A H11B CONECT O1A 1 S1 CONECT C21 4 O4 N9 C22 H21 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 O3 C22 C24 H23 CONECT C24 4 O4 C23 C25 H24 CONECT C25 4 O5 C24 H25 H25A CONECT O2A 1 S1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET LSS 56 HETSYN LSS 5-O-N-LEUCYL-SULFAMOYLADENOSINE HETNAM LSS 5'-O-(L-leucylsulfamoyl)adenosine FORMUL LSS C16 H25 N7 O7 S1 RESIDUE LSW 70 CONECT C 3 O CA OXT CONECT N 3 CA CBI HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAT HB HBA CONECT NAA 3 CAQ HNAA HNAB CONECT OAC 1 CBB CONECT OAD 1 CBC CONECT OAF 2 CBB HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAL HAH CONECT CAI 3 CAG CAM HAI CONECT CAJ 3 CAK CAN HAJ CONECT CAK 3 CAJ CAO HAK CONECT CAL 3 CAH CBD HAL CONECT CAM 3 CAI CBD HAM CONECT CAN 3 CAJ CBF HAN CONECT CAO 3 CAK CBG HAO CONECT CAP 3 CBE NXZ HAP CONECT CAQ 4 NAA CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAU HAS HASA CONECT CAT 4 CB CBD HAT HATA CONECT CAU 4 CAS CBI HAU HAUA CONECT CAW 4 CBE CBJ HAW HAWA CONECT NAX 3 CBC CBJ HNAX CONECT CBB 3 OAC OAF CBJ CONECT CBC 3 OAD NAX CBI CONECT CBD 3 CAL CAM CAT CONECT CBE 3 CAP CAW CBG CONECT CBF 3 CAN CBG NXZ CONECT CBG 3 CAO CBE CBF CONECT CBI 4 N CAU CBC HBI CONECT CBJ 4 CAW NAX CBB HBJ CONECT OXT 2 C HOXT CONECT NXZ 3 CAP CBF HNXZ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAX 1 NAX CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HOXT 1 OXT CONECT HNXZ 1 NXZ END HET LSW 70 HETNAM LSW N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptoph HETNAM 2 LSW an FORMUL LSW C27 H34 N4 O5 RESIDUE LT1 21 CONECT C1 4 C2 CL1 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT CL1 1 C1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET LT1 21 HETNAM LT1 (3-chloropropyl)benzene FORMUL LT1 C9 H11 Cl1 RESIDUE LT2 19 CONECT CAF 4 NAG CAL HAF HAFA CONECT NAG 3 CAF CAH HNAG CONECT CAH 3 NAG CAD CAI CONECT CAD 3 CAH CAJ HAD CONECT CAJ 3 CAD OAA CAK CONECT OAA 1 CAJ CONECT CAK 3 CAJ OAB CAE CONECT OAB 1 CAK CONECT CAE 3 CAK CAI HAE CONECT CAI 3 CAH CAE CAL CONECT CAL 4 CAF CAI OAC HAL CONECT OAC 2 CAL HOAC CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAL 1 CAL CONECT HOAC 1 OAC END HET LT2 19 HETNAM LT2 (3S)-3-hydroxy-2,3-dihydro-1H-indole-5,6-dione FORMUL LT2 C8 H7 N1 O3 RESIDUE LT3 28 CONECT C1 4 C9 C2 C12 H1 CONECT N1 3 C12 HN1 HN1A CONECT C3 4 C2 C4 H3 H3A CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 H6 CONECT C9 3 C1 C10 C8 CONECT C2 4 C1 C3 H2 H2A CONECT C4 4 C3 C12 C10 H4 CONECT C12 4 C1 N1 C4 H12 CONECT C10 3 C5 C9 C4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C11 4 C5 F1 F3 F2 CONECT F1 1 C11 CONECT F3 1 C11 CONECT F2 1 C11 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 END HET LT3 28 HETNAM LT3 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-m HETNAM 2 LT3 ethanonaphthalen-9-amine FORMUL LT3 C12 H12 F3 N1 RESIDUE LT4 23 CONECT OAC 2 CAJ HOAC CONECT CAJ 3 OAC CAG CAI CONECT CAG 3 CAJ CAK HAG CONECT CAI 3 CAJ OAB CAE CONECT OAB 2 CAI HOAB CONECT CAE 3 CAI CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAG CAF CAL CONECT CAL 4 CAK OAD CAH HAL CONECT OAD 2 CAL HOAD CONECT CAH 4 CAL NAA HAH HAHA CONECT NAA 3 CAH HNAA HNAB CONECT HOAC 1 OAC CONECT HAG 1 CAG CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET LT4 23 HETSYN LT4 Noradrenaline HETNAM LT4 Norepinephrine FORMUL LT4 C8 H11 N1 O3 RESIDUE LT5 24 CONECT FAC 1 CAN CONECT CAN 4 FAC FAD FAE CAL CONECT FAD 1 CAN CONECT FAE 1 CAN CONECT CAL 3 CAN CAI CAH CONECT CAI 3 CAL CAK HAI CONECT CAH 3 CAL CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAK HAG CONECT CAK 3 CAI CAG CAM CONECT CAM 4 CAK OAB CAJ HAM CONECT OAB 2 CAM HOAB CONECT CAJ 4 CAM NAA HAJ HAJA CONECT NAA 3 CAJ HNAA HNAB CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET LT5 24 HETSYN LT5 3-Trifluoromethyl phenylethanolamine HETNAM LT5 (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol FORMUL LT5 C9 H10 F3 N1 O1 RESIDUE LT6 59 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C21 CONECT N1 3 C4 C5 C23 CONECT O1 2 C14 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C13 C15 HN2 CONECT O2 1 C15 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C16 C17 CONECT C4 4 N1 C3 H4 H4A CONECT O4 1 C23 CONECT C5 4 N1 H5 H5A H5B CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C9 C13 H12 H12A CONECT C13 4 N2 C12 C14 H13 CONECT C14 4 O1 C13 H14 H14A CONECT C15 3 N2 O2 C16 CONECT C16 4 O3 C15 H16 H16A CONECT C17 3 O3 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C17 C21 C23 CONECT C23 3 N1 O4 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET LT6 59 HETNAM LT6 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy) HETNAM 2 LT6 -N-butyl-6-fluoro-N-methylbenzamide FORMUL LT6 C23 H29 F1 N2 O4 RESIDUE LTA 37 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT C 4 CA O C2 HC CONECT O 2 C HO CONECT C2 4 C C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HC 1 C CONECT HO 1 O CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET LTA 37 HETSYN LTA STATINE ANALOGUE HETNAM LTA 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER FORMUL LTA C10 H22 N2 O3 RESIDUE LTB 56 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 O3 C6 H5 CONECT O3 2 C5 H3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 O12 C13 H12 CONECT C20 4 C19 H201 H202 H203 CONECT O12 2 C12 HA CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 4 C12 C14 H131 H132 CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HA 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET LTB 56 HETNAM LTB LEUKOTRIENE B4 FORMUL LTB C20 H32 O4 RESIDUE LTC 124 CONECT C1 4 O1 C2 C7 H1 CONECT O1 2 C1 C5 CONECT C2 4 C1 C3 O4 H2 CONECT O2 2 C3 C45 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C4 HO3 CONECT C4 4 C3 O3 C5 H4 CONECT O4 2 C2 HO4 CONECT C5 4 O1 C4 O11 H5 CONECT O5 2 C7 HO5 CONECT C7 4 C1 O5 H7 H7A CONECT O9 1 C25 CONECT O10 2 C25 C26 CONECT C11 4 C12 H11 H11A H11B CONECT O11 2 C5 C27 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 C28 C29 CONECT C13 4 C12 C14 H13 H13A CONECT O13 1 C29 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 3 O9 O10 C24 CONECT C26 4 O10 C27 C28 H26 CONECT C27 4 O11 C26 H27 H27A CONECT C28 4 O12 C26 H28 H28A CONECT C29 3 O12 O13 C30 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT C41 4 O41 C42 C47 H41 CONECT O41 2 C41 C45 CONECT C42 4 C41 N42 C43 H42 CONECT N42 3 C42 HN42 HN4A CONECT O42 2 C43 HO42 CONECT C43 4 C42 O42 C44 H43 CONECT C44 4 C43 N44 C45 H44 CONECT N44 3 C44 C48 HN44 CONECT C45 4 O2 O41 C44 H45 CONECT C47 4 C41 H47 H47A H47B CONECT C48 3 N44 O48 C49 CONECT O48 1 C48 CONECT C49 4 C48 H49 H49A H49B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN42 1 N42 CONECT HN4A 1 N42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 END HET LTC 124 HETSYN LTC Lipoteichoic acid HETNAM LTC (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-be HETNAM 2 LTC ta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(h HETNAM 3 LTC eptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate FORMUL LTC C39 H70 N2 O13 RESIDUE LTF 42 CONECT CAO 4 CAN H1 H2 H3 CONECT CAN 4 CAO CAK H4 H5 CONECT CAK 4 CAN CAJ H6 H7 CONECT CAJ 3 CAK CAI CAM CONECT CAI 3 CAJ CAG H8 CONECT CAM 3 CAJ OAV CAL CONECT OAV 2 CAM CAP CONECT CAP 4 OAV H9 H10 H11 CONECT CAL 3 CAM OAU CAH CONECT OAU 2 CAL CAQ CONECT CAQ 4 OAU H12 H13 H14 CONECT CAH 3 CAL CAG H15 CONECT CAG 3 CAI CAH CAF CONECT CAF 3 CAG N OAR CONECT N 2 CAF CA CONECT OAR 2 CAF CB CONECT CB 4 OAR CA H19 H20 CONECT CA 4 N CB C H21 CONECT C 3 CA O NAB CONECT O 1 C CONECT NAB 3 C OAS H22 CONECT OAS 2 NAB H23 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAI CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAH CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 CA CONECT H22 1 NAB CONECT H23 1 OAS END HET LTF 42 HETNAM LTF (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dih HETNAM 2 LTF ydro-1,3-oxazole-4-carboxamide FORMUL LTF C15 H20 N2 O5 RESIDUE LTI 42 CONECT C22 3 C21 C23 H22 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C18 H23 CONECT C20 3 C21 C19 H20 CONECT C5 3 C1 C4 C10 CONECT C18 3 C23 C19 C17 CONECT C19 3 C20 C18 C13 CONECT C1 3 C5 N2 S24 CONECT C4 3 C5 N6 S3 CONECT C10 3 C5 N12 O11 CONECT C7 3 N9 N6 O8 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C19 C14 S24 H13 CONECT N2 3 C1 S3 H2 CONECT N12 3 C10 H121 H122 CONECT N9 3 C7 H91N H92N CONECT N6 2 C4 C7 CONECT O11 1 C10 CONECT O8 1 C7 CONECT S3 2 C4 N2 CONECT S24 2 C1 C13 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT H2 1 N2 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 END HET LTI 42 HETNAM LTI (5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-b HETNAM 2 LTI enzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-c HETNAM 3 LTI arboxamide FORMUL LTI C16 H18 N4 O2 S2 RESIDUE LTL 26 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C6 O21 C22 CONECT C6 4 C2 C7 HC61 HC62 CONECT C7 4 C6 C10 HC71 HC72 CONECT C10 3 C7 C13 O20 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O20 1 C10 CONECT O21 2 C2 H21 CONECT C22 4 C2 H221 H222 H223 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LTL 26 HETNAM LTL 6-HYDROXY-6-METHYL-HEPTAN-3-ONE FORMUL LTL C8 H16 O2 RESIDUE LTM 29 CONECT O7 1 C7 CONECT C7 3 O7 C8 N2 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C7 C2 H2 CONECT C2 4 N2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT N5 3 C5 C1 HD CONECT C1 3 C2 N5 O1 CONECT O1 1 C1 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HD 1 N5 CONECT H6 1 O6 END HET LTM 29 HETNAM LTM N-ACETYL GLUCONOLACTAM FORMUL LTM C8 H14 N2 O5 RESIDUE LTN 28 CONECT NH3 3 CA HH31 HH32 CONECT CA 4 NH3 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HN1 1 N CONECT HN2 1 N END HET LTN 28 HETNAM LTN L-TRYPTOPHANAMIDE FORMUL LTN C11 H13 N3 O1 RESIDUE LTR 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET LTR 27 HETNAM LTR L-TRYPTOPHAN FORMUL LTR C11 H12 N2 O2 RESIDUE LTT 26 CONECT O1 1 C1 CONECT C1 3 O1 N2 N1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C5 CONECT N3 3 C3 HN31 HN32 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 O3 C6 H4 CONECT O3 2 C4 C2 CONECT C2 4 O3 C8 O2 H2 CONECT C8 4 C2 O4 H81 H82 CONECT O4 2 C8 HO4 CONECT O2 2 C2 C6 CONECT C6 4 C4 O2 H61 H62 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 END HET LTT 26 HETSYN LTT (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROX HETSYN 2 LTT ATYL HETNAM LTT 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL] HETNAM 2 LTT PYRIMIDIN-2(1H)-ONE FORMUL LTT C8 H11 N3 O4 RESIDUE LTZ 90 CONECT CL2 1 C30 CONECT C30 3 CL2 C29 C31 CONECT C29 3 C30 C28 H1 CONECT C28 3 C29 C27 H2 CONECT C31 3 C30 C32 H3 CONECT C32 3 C31 C27 H4 CONECT C27 3 C28 C32 C19 CONECT C19 4 C27 C33 C20 N5 CONECT C33 4 C19 H5 H6 H7 CONECT C20 4 C19 C21 N4 H8 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H9 CONECT C25 3 C26 C24 H10 CONECT C24 3 C25 CL1 C23 CONECT CL1 1 C24 CONECT C23 3 C24 C22 H11 CONECT C22 3 C21 C23 H12 CONECT N4 3 C20 C17 C18 CONECT C17 3 N4 C34 C16 CONECT C34 4 C17 C36 C35 H13 CONECT C36 4 C34 H14 H15 H16 CONECT C35 4 C34 H17 H18 H19 CONECT N5 2 C19 C18 CONECT C18 3 N4 N5 S CONECT S 2 C18 C16 CONECT C16 3 C17 S C15 CONECT C15 3 C16 O3 N1 CONECT O3 1 C15 CONECT N1 3 C15 C6 C1 CONECT C6 4 N1 C5 C7 H21 CONECT C5 4 C6 C4 H22 H20 CONECT C4 4 C5 C1 H23 H43 CONECT C1 4 N1 C4 C2 H24 CONECT C2 4 C1 C3 H25 H26 CONECT C3 4 C2 H27 H28 H29 CONECT C7 3 C6 O1 N2 CONECT O1 1 C7 CONECT N2 3 C7 C11 C8 CONECT C11 4 N2 C10 H30 H31 CONECT C10 4 C11 C12 N3 H32 CONECT C12 4 C10 H33 H34 H35 CONECT N3 3 C10 C13 C9 CONECT C13 3 N3 C14 O2 CONECT C14 4 C13 H36 H37 H38 CONECT O2 1 C13 CONECT C9 4 N3 C8 H39 H40 CONECT C8 4 N2 C9 H41 H42 CONECT H1 1 C29 CONECT H2 1 C28 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C33 CONECT H6 1 C33 CONECT H7 1 C33 CONECT H8 1 C20 CONECT H9 1 C26 CONECT H10 1 C25 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C34 CONECT H14 1 C36 CONECT H15 1 C36 CONECT H16 1 C36 CONECT H17 1 C35 CONECT H18 1 C35 CONECT H19 1 C35 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C4 CONECT H24 1 C1 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H27 1 C3 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C10 CONECT H33 1 C12 CONECT H34 1 C12 CONECT H35 1 C12 CONECT H36 1 C14 CONECT H37 1 C14 CONECT H38 1 C14 CONECT H39 1 C9 CONECT H40 1 C9 CONECT H41 1 C8 CONECT H42 1 C8 CONECT H20 1 C5 CONECT H43 1 C4 END HET LTZ 90 HETNAM LTZ (5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin HETNAM 2 LTZ -1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bi HETNAM 3 LTZ s(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimida HETNAM 4 LTZ zo[2,1-b][1,3]thiazole FORMUL LTZ C36 H43 Cl2 N5 O3 S1 RESIDUE LU 1 END HET LU 1 HETSYN LU LU HETNAM LU LUTETIUM (III) ION FORMUL LU Lu1 3+ RESIDUE LU1 61 CONECT O14 1 C6 CONECT C6 3 O14 C2 N16 CONECT C2 3 C6 C3 C4 CONECT C3 3 C2 O20 C9 CONECT O20 2 C3 HO20 CONECT C9 3 C3 O21 C10 CONECT O21 2 C9 HO21 CONECT C10 3 C9 C7 H10 CONECT C4 3 C2 C7 H4 CONECT C7 3 C10 C4 C13 CONECT C13 3 C7 C17 C18 CONECT C17 3 C13 C24 H17 CONECT C24 3 C17 C23 H24 CONECT C18 3 C13 C25 H18 CONECT C25 3 C18 C23 H25 CONECT C23 3 C24 C25 F26 CONECT F26 1 C23 CONECT N16 3 C6 C27 HN16 CONECT C27 4 N16 C19 H27 H27A CONECT C19 3 C27 C15 H19 CONECT C15 3 C19 C12 H15 CONECT C12 4 C15 C11 O5 H12 CONECT C11 4 C12 C8 H11 H11A CONECT C8 4 C11 O22 C1 H8 CONECT O22 2 C8 HO22 CONECT C1 4 C8 O5 N28 H1 CONECT O5 2 C12 C1 CONECT N28 3 C1 C29 C32 CONECT C29 3 N28 C30 N33 CONECT C30 3 C29 N31 C34 CONECT N31 2 C30 C32 CONECT C32 3 N28 N31 H32 CONECT N33 2 C29 C36 CONECT C36 3 N33 N35 H36 CONECT N35 2 C36 C34 CONECT C34 3 C30 N35 C37 CONECT C37 4 C34 H37 H37A H37B CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT HO22 1 O22 CONECT H1 1 C1 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET LU1 61 HETNAM LU1 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy HETNAM 2 LU1 -5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2- HETNAM 3 LU1 en-1-yl}biphenyl-3-carboxamide FORMUL LU1 C26 H24 F1 N5 O5 RESIDUE LU2 31 CONECT C1 3 C2 C6 H1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT O2 2 C4 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 O2 C3 C5 CONECT O4 2 C6 C9 CONECT C5 3 C4 C6 C7 CONECT O5 2 C12 HO5 CONECT C6 3 C1 O4 C5 CONECT O6 2 C13 HO6 CONECT C7 3 O3 C5 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 O4 C8 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 O5 C11 C13 CONECT C13 3 O6 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 END HET LU2 31 HETSYN LU2 Luteolin HETNAM LU2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one FORMUL LU2 C15 H10 O6 RESIDUE LUF 66 CONECT C4 4 C5 C2 H1 H2 CONECT C5 4 C4 C6 H3 H4 CONECT C6 3 C5 C3 C11 CONECT C7 4 C10 C3 H6 H7 CONECT C8 4 C1 H8 H9 H10 CONECT C10 4 C7 C12 H11 H12 CONECT C13 3 C15 C12 H13 CONECT C15 4 C13 C16 H14 H15 CONECT C17 3 C21 C19 C16 CONECT C20 4 C22 C18 H16 H17 CONECT C21 4 C17 H18 H19 H20 CONECT C22 3 C20 C24 C23 CONECT C24 3 C22 C25 H22 CONECT O3 1 C25 CONECT C25 3 C24 O3 O1 CONECT O1 2 C25 C23 CONECT C23 4 C22 O1 O2 H24 CONECT O2 2 C23 H25 CONECT C18 4 C20 C19 H26 H27 CONECT C19 3 C17 C18 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C12 3 C10 C13 C14 CONECT C14 4 C12 H31 H32 H33 CONECT C3 3 C6 C7 C1 CONECT C1 4 C8 C3 C9 C2 CONECT C9 4 C1 H35 H36 H37 CONECT C11 4 C6 H38 H39 H40 CONECT C2 4 C4 C1 H41 H42 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H22 1 C24 CONECT H24 1 C23 CONECT H25 1 O2 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C14 CONECT H32 1 C14 CONECT H33 1 C14 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 CONECT H41 1 C2 CONECT H42 1 C2 END HET LUF 66 HETSYN LUF Luffariellolide HETNAM LUF (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohe HETNAM 2 LUF x-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-on HETNAM 3 LUF e FORMUL LUF C25 H38 O3 RESIDUE LUG 39 CONECT F2 1 C11 CONECT C11 3 F2 C12 C10 CONECT C12 3 C11 F1 C7 CONECT F1 1 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 3 C8 N2 O1 CONECT N2 2 C13 N3 CONECT N3 2 N2 C14 CONECT C14 3 N3 N4 O1 CONECT N4 3 C14 C15 HN4 CONECT C15 4 N4 C16 H15 H15A CONECT C16 4 C15 N5 H16 H16A CONECT N5 3 C16 HN5 HN5A CONECT O1 2 C13 C14 CONECT C7 3 C12 C8 N1 CONECT N1 3 C7 C3 HN1 CONECT C3 3 N1 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 I1 C1 CONECT I1 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 F3 CONECT F3 1 C2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET LUG 39 HETNAM LUG N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phen HETNAM 2 LUG yl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine FORMUL LUG C16 H13 F3 I1 N5 O1 RESIDUE LUI 53 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C5 C1 H6 CONECT C7 3 N8 O23 C2 CONECT C10 3 C3 C9 C11 CONECT C13 3 C14 C12 H13 CONECT C15 3 C16 C14 H15 CONECT C17 4 C9 N18 H17 H17A CONECT C20 4 C21 C22 C19 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C26 3 O28 N27 C25 CONECT O28 1 C26 CONECT N27 3 C26 HN27 HN2A CONECT C25 4 C26 O24 H25 H25A CONECT O24 2 C5 C25 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C10 C2 CONECT C9 3 C10 C17 N8 CONECT N18 3 C17 HN18 HN1A CONECT N8 3 C7 C9 C19 CONECT C19 4 C20 N8 H19 H19A CONECT O23 1 C7 CONECT C2 3 C7 C1 C3 CONECT C11 3 C10 C16 C12 CONECT C16 3 C15 C11 H16 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H1 1 C1 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H12 1 C12 END HET LUI 53 HETSYN LUI TAK-285 HETNAM LUI 2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1 HETNAM 2 LUI ,2-dihydroisoquinolin-6-yl]oxy}acetamide FORMUL LUI C22 H25 N3 O3 RESIDUE LUM 28 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 HC6 CONECT C9A 3 C5A C9 N10 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 HC9 CONECT N10 2 C10 C9A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT HC9 1 C9 END HET LUM 28 HETSYN LUM 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE HETNAM LUM LUMICHROME FORMUL LUM C12 H10 N4 O2 RESIDUE LUN 58 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 4 C1 N8 H3 H3A CONECT C4 4 C1 N9 H4 H4A CONECT C5 4 C1 C10 H5 H5A CONECT C6 3 C2 N8 C11 CONECT C7 3 C2 C12 H7 CONECT N8 3 C3 C6 C13 CONECT N9 3 C4 C10 C14 CONECT C10 4 C5 N9 H10 H10A CONECT C11 3 C6 C15 H11 CONECT C12 3 C7 C15 H12 CONECT C13 3 N8 C16 O17 CONECT C14 4 N9 C18 C19 H14 CONECT C15 3 C11 C12 H15 CONECT C16 3 C13 C20 N21 CONECT O17 1 C13 CONECT C18 4 C14 C22 H18 H18A CONECT C19 4 C14 N23 H19 H19A CONECT C20 3 C16 C24 H20 CONECT N21 3 C16 C25 HN21 CONECT C22 4 C18 C26 H22 H22A CONECT N23 3 C19 C26 HN23 CONECT C24 3 C20 C25 C27 CONECT C25 3 N21 C24 C28 CONECT C26 4 C22 N23 H26 H26A CONECT C27 3 C24 C29 H27 CONECT C28 3 C25 C30 H28 CONECT C29 3 C27 C30 F31 CONECT C30 3 C28 C29 H30 CONECT F31 1 C29 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT HN21 1 N21 END HET LUN 58 HETNAM LUN (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]s HETNAM 2 LUN piro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone FORMUL LUN C25 H27 F1 N4 O1 RESIDUE LUO 53 CONECT CL1 4 C2 H1 H2 H3 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C11 N9 CONECT C11 3 N8 N13 C12 CONECT N13 2 C11 C14 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H8 CONECT C12 3 C11 C10 C16 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C16 C14 H9 CONECT C14 3 N13 N15 N18 CONECT N18 3 C14 C19 H10 CONECT C19 4 N18 C20 C21 H11 CONECT C20 4 C19 H12 H13 H14 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H15 CONECT C24 3 N23 C29 C25 CONECT C29 3 C24 C28 H16 CONECT C28 3 C29 C27 H17 CONECT C27 3 C28 O30 C26 CONECT O30 2 C27 C31 CONECT C31 4 O30 H18 H19 H20 CONECT C26 3 C27 C25 H21 CONECT C25 3 C24 C26 H22 CONECT H1 1 CL1 CONECT H2 1 CL1 CONECT H3 1 CL1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C10 CONECT H9 1 N15 CONECT H10 1 N18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N23 CONECT H16 1 C29 CONECT H17 1 C28 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C31 CONECT H21 1 C26 CONECT H22 1 C25 END HET LUO 53 HETNAM LUO N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5- HETNAM 2 LUO dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide FORMUL LUO C22 H22 N6 O3 RESIDUE LUR 33 CONECT OAB 1 CAN CONECT CAN 3 OAB OAC CAL CONECT OAC 2 CAN H1 CONECT CAL 4 CAN CAR H2 H3 CONECT CAR 3 CAL CAK CAS CONECT CAK 3 CAR CAO H4 CONECT CAO 3 CAK CAA CAI CONECT CAA 4 CAO H5 H6 H7 CONECT CAI 3 CAO CAJ H8 CONECT CAJ 3 CAI CAS H9 CONECT CAS 3 CAR CAJ NAM CONECT NAM 3 CAS CAT H10 CONECT CAT 3 NAM CAQ CAP CONECT CAQ 3 CAT CLE CAH CONECT CLE 1 CAQ CONECT CAH 3 CAQ CAF H14 CONECT CAF 3 CAH CAG H15 CONECT CAG 3 CAF CAP H16 CONECT CAP 3 CAT CAG FAD CONECT FAD 1 CAP CONECT H1 1 OAC CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 NAM CONECT H14 1 CAH CONECT H15 1 CAF CONECT H16 1 CAG END HET LUR 33 HETSYN LUR Lumiracoxib HETNAM LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acet HETNAM 2 LUR ic acid FORMUL LUR C15 H13 Cl1 F1 N1 O2 RESIDUE LUT 98 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET LUT 98 HETSYN LUT (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN HETNAM LUT (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTEN HETNAM 2 LUT E-3,3'-DIOL FORMUL LUT C40 H56 O2 RESIDUE LUX 114 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C19 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C20 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C35 H151 H152 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H18 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HA CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 4 C26 C28 H27 H271 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C39 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C40 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C15 C34 H351 H352 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 HB CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HB 1 O23 END HET LUX 114 HETNAM LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8 HETNAM 2 LUX ',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADE HETNAM 3 LUX CAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL LUX C40 H72 O2 RESIDUE LUZ 16 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C9A H5A CONECT C9A 3 C5A N10 H9A CONECT N10 2 C10 C9A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H9A 1 C9A END HET LUZ 16 HETSYN LUZ Lumazine, 2,4-dihydroxypteridine, 2,4-pteridinediol HETNAM LUZ pteridine-2,4(1H,3H)-dione FORMUL LUZ C6 H4 N4 O2 RESIDUE LVA 68 CONECT O1 2 C10 HO1 CONECT O2 2 C13 HO2 CONECT O3 1 C10 CONECT O8 2 C7 HO8 CONECT O4 2 C15 C24 CONECT C5 3 C6 C8 H5 CONECT C6 3 C5 C9 C14 CONECT C7 4 O8 C16 C17 H7 CONECT C8 3 C5 C11 H8 CONECT C9 4 C6 C12 C15 H9 CONECT C10 3 O1 O3 C21 CONECT C11 4 C8 C12 C20 H11 CONECT C12 4 C9 C11 C18 H12 CONECT C13 4 O2 C17 C21 H13 CONECT C14 3 C6 C22 H14 CONECT C15 4 O4 C9 C19 H15 CONECT C16 4 C7 C18 H161 H162 CONECT C17 4 C7 C13 H171 H172 CONECT C18 4 C12 C16 H181 H182 CONECT C19 4 C15 C22 H191 H192 CONECT C20 4 C11 H201 H202 H203 CONECT C21 4 C10 C13 H211 H212 CONECT C22 4 C14 C19 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O4 C25 O26 CONECT C25 4 C24 C27 C28 H25 CONECT O26 1 C24 CONECT C27 4 C25 C29 H271 H272 CONECT C28 4 C25 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET LVA 68 HETNAM LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-ME HETNAM 2 LVA THYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL HETNAM 3 LVA )-3,5-DIHYDROXYHEPTANOIC ACID FORMUL LVA C24 H38 O6 RESIDUE LVG 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG1 HB CONECT OXT 2 C HXT CONECT CG1 3 CB HG11 HG12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG11 1 CG1 CONECT HG12 1 CG1 END HET LVG 14 HETSYN LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC A HETSYN 2 LVG CID HETNAM LVG L-VINYLGLYCINE FORMUL LVG C4 H7 N1 O2 RESIDUE LVN 18 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 3 CB OG1 HG11 CONECT OG1 1 CG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET LVN 18 HETSYN LVN (2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid HETNAM LVN (3S)-4-oxo-L-valine FORMUL LVN C5 H9 N1 O3 RESIDUE LVO 69 CONECT CAA 3 CAB OAF CAG CONECT CAB 3 CAA CAC HAB CONECT CAC 4 CAB CAD NAZ HAC CONECT CAD 4 CAC CAE NBG HAD CONECT CAE 4 CAD OAF CAJ HAE CONECT OAF 2 CAA CAE CONECT CAG 3 CAA OAH OAI CONECT OAH 2 CAG H22 CONECT OAI 1 CAG CONECT CAJ 4 CAE CAK OAW HAJ CONECT CAK 4 CAJ CAL OAY HAK CONECT CAL 4 CAK OAM H1AL H2AL CONECT OAM 2 CAL CAN CONECT CAN 3 OAM OAV C15 CONECT OAV 1 CAN CONECT OAW 2 CAJ CAX CONECT CAX 4 OAW H1AX H2AX H3AX CONECT OAY 2 CAK HOAY CONECT NAZ 3 CAC CBA HNAZ CONECT CBA 3 NAZ NBB NBC CONECT NBB 3 CBA H1BB H2BB CONECT NBC 2 CBA HBC CONECT CBD 3 CBE OBF NBG CONECT CBE 4 CBD H1BE H2BE H3BE CONECT OBF 1 CBD CONECT NBG 3 CAD CBD HNBG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT C15 4 CAN C16 H23 H24 CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H3AX 1 CAX CONECT HOAY 1 OAY CONECT HNAZ 1 NAZ CONECT H1BB 1 NBB CONECT H2BB 1 NBB CONECT HBC 1 NBC CONECT H1BE 1 CBE CONECT H2BE 1 CBE CONECT H3BE 1 CBE CONECT HNBG 1 NBG CONECT C16 4 C15 C17 H25 H26 CONECT C17 4 C16 C18 H27 H28 CONECT C18 4 C17 C19 H29 H30 CONECT C19 4 C18 C20 H31 H32 CONECT C20 4 C19 C21 H33 H34 CONECT C21 4 C20 H35 H36 H37 CONECT H22 1 OAH CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C20 CONECT H34 1 C20 CONECT H35 1 C21 CONECT H36 1 C21 CONECT H37 1 C21 END HET LVO 69 HETSYN LVO Laninamivir octanoate HETNAM LVO 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri HETNAM 2 LVO deoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2 HETNAM 3 LVO -enonic acid FORMUL LVO C21 H36 N4 O8 RESIDUE LVS 85 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT N1 3 CA1 C3 HN1 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CS CB3 HA3 CONECT CS 3 CA3 C2' HCS CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD5 CD6 HG3 CONECT CD5 4 CG3 HD51 HD52 HD53 CONECT CD6 4 CG3 HD61 HD62 HD63 CONECT C1' 4 S H1'1 H1'2 H1'3 CONECT S 4 C1' O1' O2' C2' CONECT O1' 1 S CONECT O2' 1 S CONECT C2' 3 CS S H2' CONECT C3 3 N1 C4 O6 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 O5 CONECT C9 3 C8 C10 I CONECT C10 3 C5 C9 H10 CONECT N4 3 C7 O3 O4 CONECT O3 1 N4 CONECT O4 1 N4 CONECT O5 2 C8 HO5 CONECT O6 1 C3 CONECT I 1 C9 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HCS 1 CS CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG3 1 CG3 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD53 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD63 1 CD6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H2' 1 C2' CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT HO5 1 O5 END HET LVS 85 HETNAM LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL- HETNAM 2 LVS VINYLSULFONE FORMUL LVS C28 H43 I1 N4 O8 S1 RESIDUE LVZ 42 CONECT C1 4 C2 O2 C3 H1 CONECT C2 4 C1 H2 H2A H2B CONECT O2 2 C1 C19 CONECT C3 4 C1 H3 H3A H3B CONECT N9 3 S19 C29 HN9 CONECT C19 4 O2 C29 O59 H19 CONECT S19 4 N9 O1S O2S O3S CONECT O1S 2 S19 HO1S CONECT C29 4 N9 C19 C39 H29 CONECT S29 4 O4S O5S O69 O6S CONECT O2S 1 S19 CONECT C39 4 C29 O39 C49 H39 CONECT O39 2 C39 HO39 CONECT O3S 1 S19 CONECT C49 4 C39 O49 C59 H49 CONECT O49 2 C49 HO49 CONECT O4S 1 S29 CONECT C59 4 C49 O59 C69 H59 CONECT O59 2 C19 C59 CONECT O5S 2 S29 HO5S CONECT C69 4 C59 O69 H69 H69A CONECT O69 2 S29 C69 CONECT O6S 1 S29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H19 1 C19 CONECT H29 1 C29 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H39 1 C39 CONECT H49 1 C49 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT HN9 1 N9 CONECT HO39 1 O39 CONECT HO1S 1 O1S CONECT HO49 1 O49 CONECT HO5S 1 O5S END HET LVZ 42 HETNAM LVZ propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-gl HETNAM 2 LVZ ucopyranoside FORMUL LVZ C9 H19 N1 O11 S2 RESIDUE LW4 55 CONECT N1 3 C6 C3 HN1 CONECT C4 3 C5 C3 C48 CONECT C5 3 C4 C6 C8 CONECT C6 3 N1 C5 H6 CONECT C8 3 C5 C13 C9 CONECT C10 3 C9 N11 O15 CONECT C13 3 C8 N11 O14 CONECT C20 3 C21 C28 N19 CONECT C21 3 C20 C22 C16 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C20 C26 H28 CONECT C3 3 N1 C4 C54 CONECT C9 3 C8 C10 C16 CONECT N11 3 C10 C13 HN11 CONECT O14 1 C13 CONECT O15 1 C10 CONECT C16 3 C21 C9 N17 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 N30 CONECT N19 2 C20 C18 CONECT N30 3 C18 C31 C41 CONECT C31 4 N30 C34 H31 H31A CONECT C34 4 C31 N37 H34 H34A CONECT N37 3 C34 C38 C44 CONECT C38 4 N37 C41 H38 H38A CONECT C41 4 N30 C38 H41 H41A CONECT C44 4 N37 H44 H44A H44B CONECT C48 3 C4 C50 H48 CONECT C50 3 C48 C52 H50 CONECT C52 3 C50 C54 H52 CONECT C54 3 C3 C52 H54 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN11 1 N11 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H54 1 C54 END HET LW4 55 HETNAM LW4 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazol HETNAM 2 LW4 in-4-yl]-1H-pyrrole-2,5-dione FORMUL LW4 C25 H22 N6 O2 RESIDUE LWG 20 CONECT C1 3 N1 O1 C4 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C4 C5 CONECT CL1 1 C6 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT CL2 1 C9 CONECT C3 3 N2 C4 C10 CONECT C4 3 C1 S1 C3 CONECT C5 3 S1 C6 C10 CONECT C6 3 CL1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C3 C5 C9 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 END HET LWG 20 HETNAM LWG 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one FORMUL LWG C10 H4 Cl2 N2 O1 S1 RESIDUE LWH 48 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N10 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N09 N15 CONECT C08 3 N09 N10 C17 CONECT N09 2 C07 C08 CONECT N10 2 C05 C08 CONECT C11 4 C12 C14 N15 H11 CONECT C12 4 C11 N16 H121 H122 CONECT C13 4 C14 N16 H131 H132 CONECT C14 4 C11 C13 H141 H142 CONECT N15 3 C07 C11 H15 CONECT N16 3 C12 C13 H16 CONECT C17 3 C08 C18 C22 CONECT C18 3 C17 C19 O28 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 C24 N26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N27 H25 CONECT N26 3 C23 N27 H26 CONECT N27 2 C25 N26 CONECT O28 2 C18 H28 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 N16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H28 1 O28 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 N26 CONECT H25 1 C25 END HET LWH 48 HETNAM LWH 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]qui HETNAM 2 LWH nazolin-2-yl}phenol FORMUL LWH C21 H20 N6 O1 RESIDUE LWM 42 CONECT P1 4 OP3 OP2 O5' OP1 CONECT N1 3 C1 C4 HN1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C1 HN2A H3' CONECT N3 2 C1 C2 CONECT C2 3 N3 C3 N5 CONECT C3 3 C2 C4 N4 CONECT C4 3 N1 C3 O1 CONECT O1 1 C4 CONECT N4 3 C3 C5 HN7 CONECT C5 3 N4 O2 HN9 CONECT O2 1 C5 CONECT N5 3 C2 C1' H5 CONECT C1' 4 N5 C2' C6' H1' CONECT OP3 2 P1 HOP3 CONECT C2' 4 C1' C3' H2' H2'' CONECT OP2 2 P1 HOP2 CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P1 C5' CONECT C6' 4 C1' C4' H6' H6'' CONECT HN1 1 N1 CONECT HN7 1 N4 CONECT HN9 1 C5 CONECT H5 1 N5 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H2'' 1 C2' CONECT HN2A 1 N2 CONECT H3' 1 N2 CONECT H3 1 C3' CONECT H4' 1 C4' CONECT H5'' 1 C5' CONECT H6'' 1 C6' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P1 END HET LWM 42 HETNAM LWM [(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihyd HETNAM 2 LWM ropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dih HETNAM 3 LWM ydrogen phosphate FORMUL LWM C11 H18 N5 O7 P1 RESIDUE LWY 24 CONECT C 3 OXT CA O CONECT N 3 P CA CD CONECT OXT 2 C HXT CONECT P 4 N C1 O1 O2 CONECT C1 4 P H1 H1A H1B CONECT O1 1 P CONECT O2 2 P HO2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT O 1 C CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 xxCONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG END HET LWY 24 HETNAM LWY 1-[(R)-hydroxy(methyl)phosphoryl]-L-proline FORMUL LWY C6 H12 N1 O4 P1 RESIDUE LX0 56 CONECT O3 2 C1 HO3 CONECT C1 3 O3 O2 C4 CONECT O2 1 C1 CONECT C4 4 C1 N5 C6 H4 CONECT N5 3 C4 HN5 HN5A CONECT C6 4 C4 C7 H6 H6A CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C13 3 C10 N18 N14 CONECT N18 2 C13 C17 CONECT C17 3 N18 N16 N20 CONECT N16 2 C17 C15 CONECT C15 3 N16 N19 N14 CONECT N19 3 C15 HN19 HN1A CONECT N14 2 C13 C15 CONECT N20 3 C17 C21 HN20 CONECT C21 4 N20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 3 C21 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C32 C25 CONECT C32 3 C26 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C25 H29 CONECT C25 3 C26 C29 C24 CONECT C24 3 C23 C25 H24 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H24 1 C24 END HET LX0 56 HETNAM LX0 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5 HETNAM 2 LX0 -triazin-2-yl)-L-phenylalanine FORMUL LX0 C24 H24 N6 O2 RESIDUE LX1 26 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5 CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 H11 H12 H13 xxCONECT HO8 1 O8 xxCONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET LX1 26 HETNAM LX1 L-XYLULOSE 5-PHOSPHATE FORMUL LX1 C5 H13 O7 P1 RESIDUE LX2 76 CONECT F40 1 C37 CONECT C37 4 F40 F38 F39 C34 CONECT F38 1 C37 CONECT F39 1 C37 CONECT C34 3 C37 C35 C33 CONECT C35 3 C34 CL36 C30 CONECT CL36 1 C35 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C35 C31 C29 CONECT C29 4 C30 N14 H29 H29A CONECT N14 3 C29 C15 C13 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C23 C17 H16 CONECT C23 3 C16 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C13 4 N14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C9 CONECT C9 3 O10 C8 C41 CONECT C8 3 C9 C44 C7 CONECT C44 3 C8 C43 N5 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C9 C42 H41 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 N5 H6 CONECT N5 3 C44 C6 C4 CONECT C4 4 N5 C2 H4 H4A CONECT C2 3 C4 O1 O3 CONECT O1 2 C2 HO1 CONECT O3 1 C2 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO1 1 O1 END HET LX2 76 HETNAM LX2 [4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny HETNAM 2 LX2 lethyl)amino}propoxy)-1H-indol-1-yl]acetic acid FORMUL LX2 C35 H32 Cl1 F3 N2 O3 RESIDUE LX8 50 CONECT CAA 3 CAI HAA HAAA CONECT CAB 4 CAQ HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAY HAD HADA HADB CONECT CAE 4 CAZ HAE HAEA HAEB CONECT CAF 4 CAZ HAF HAFA HAFB CONECT OAG 1 CAQ CONECT OAH 1 CAU CONECT CAI 3 CAA CAY HAI CONECT CAJ 3 CAR CAV HAJ CONECT CAK 3 CAS CAW HAK CONECT CAL 3 CAT CAV HAL CONECT CAM 4 CAR CAX HAM HAMA CONECT OAN 2 CAQ CAZ CONECT OAO 2 CAS CAX CONECT OAP 2 CAU CAW CONECT CAQ 3 CAB OAG OAN CONECT CAR 3 CAJ CAM CAS CONECT CAS 3 CAK OAO CAR CONECT CAT 3 CAL CAU CAY CONECT CAU 3 OAH OAP CAT CONECT CAV 3 CAJ CAL CAW CONECT CAW 3 CAK OAP CAV CONECT CAX 4 CAM OAO CAZ HAX CONECT CAY 4 CAC CAD CAI CAT CONECT CAZ 4 CAE CAF OAN CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAX 1 CAX END HET LX8 50 HETNAM LX8 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H- HETNAM 2 LX8 furo[3,2-g]chromen-2-yl]propan-2-yl acetate FORMUL LX8 C21 H24 O5 RESIDUE LX9 53 CONECT N1 3 N2 C5 C29 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 N26 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 3 C4 C8 C14 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C11 C22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C14 H12 CONECT C14 3 C7 C12 H14 CONECT C16 3 C11 N17 O25 CONECT N17 3 C16 C19 HN17 CONECT C19 4 N17 C22 H19 H19A CONECT C22 4 C10 C19 H22 H22A CONECT O25 1 C16 CONECT N26 3 C3 HN26 HN2A CONECT C29 3 N1 C30 C37 CONECT C30 3 C29 C32 H30 CONECT C32 3 C30 C33 C39 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C29 C35 H37 CONECT C39 3 C32 C40 C52 CONECT C40 3 C39 C42 H40 CONECT C42 3 C40 N43 C49 CONECT N43 3 C42 C45 HN43 CONECT C45 3 N43 C47 H45 CONECT C47 3 C45 C49 H47 CONECT C49 3 C42 C47 C50 CONECT C50 3 C49 C52 H50 CONECT C52 3 C39 C50 H52 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H50 1 C50 CONECT H52 1 C52 CONECT HN43 1 N43 END HET LX9 53 HETNAM LX9 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl} HETNAM 2 LX9 -3,4-dihydroisoquinolin-1(2H)-one FORMUL LX9 C26 H21 N5 O1 RESIDUE LXB 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8 H8A H8B CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET LXB 30 HETNAM LXB 2-(acetylamino)-2-deoxy-beta-D-gulopyranose FORMUL LXB C8 H15 N1 O6 RESIDUE LXC 20 CONECT C5 4 O5 C4 H5C1 H5C2 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HD CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 END HET LXC 20 HETSYN LXC L-XYLOSE (CYCLIC FORM) HETNAM LXC BETA-L-XYLOPYRANOSE FORMUL LXC C5 H10 O5 RESIDUE LXG 42 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C3 CONECT O1 1 C18 CONECT S1 2 C16 C17 CONECT C2 4 N1 H2 H2A H2B CONECT N2 2 C4 C5 CONECT C3 4 N1 C4 H3 H3A CONECT N3 3 C4 C18 HN3 CONECT C4 3 N2 C3 N3 CONECT C5 3 N2 C6 C17 CONECT C6 3 C5 C7 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C11 C12 H13 H13A CONECT C14 3 C8 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S1 C6 C15 CONECT C17 3 S1 C5 C18 CONECT C18 3 O1 N3 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET LXG 42 HETNAM LXG 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][ HETNAM 2 LXG 1]benzothieno[3,2-d]pyrimidin-4(3H)-one FORMUL LXG C18 H19 N3 O1 S1 RESIDUE LXN 12 CONECT OAB 1 CAH CONECT CAH 3 OAB CAJ NAE CONECT CAJ 3 CAH OAD CAI CONECT OAD 1 CAJ CONECT CAI 3 CAJ OAC NAF CONECT OAC 1 CAI CONECT NAF 3 CAI CAG HAF CONECT CAG 3 NAF OAA NAE CONECT OAA 1 CAG CONECT NAE 3 CAH CAG HAE CONECT HAE 1 NAE CONECT HAF 1 NAF END HET LXN 12 HETSYN LXN MESOXALYLUREA HETNAM LXN ALLOXAN FORMUL LXN C4 H2 N2 O4 RESIDUE LXP 27 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5 CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 xxCONECT HO8 1 O8 xxCONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET LXP 27 HETNAM LXP L-XYLITOL 5-PHOSPHATE FORMUL LXP C5 H13 O8 P1 RESIDUE LXT 89 CONECT C1 4 N2 C3 C4 H1 CONECT N2 3 C1 C34 HN2 CONECT C3 4 C1 C27 H3 H3A CONECT C4 3 C1 N5 O6 CONECT N5 3 C4 C7 HN5 CONECT O6 1 C4 CONECT C7 4 N5 C8 C9 H7 CONECT C8 4 C7 C20 H8 H8A CONECT C9 3 C7 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 C8 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C3 C28 H27 H27A CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 N2 O35 C36 CONECT O35 1 C34 CONECT C36 4 C34 C37 N38 H36 CONECT C37 4 C36 C41 H37 H37A CONECT N38 3 C36 HN38 HN3A CONECT C41 4 C37 C42 H41 H41A CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT HN3A 1 N38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET LXT 89 HETNAM LXT (2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbam HETNAM 2 LXT oyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenyl HETNAM 3 LXT butanamide FORMUL LXT C38 H44 N4 O3 RESIDUE LXV 35 CONECT C1 4 C2 N5 H1 H1A CONECT C2 4 C1 C3 N6 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 C20 H4 CONECT N5 3 C1 C4 C18 CONECT N6 3 C2 S7 HN6 CONECT S7 4 N6 C8 O16 O17 CONECT C8 3 S7 C9 C13 CONECT C9 3 C8 C10 BR15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 BR14 CONECT C13 3 C8 C12 H13 CONECT BR14 1 C12 CONECT BR15 1 C9 CONECT O16 1 S7 CONECT O17 1 S7 CONECT C18 3 N5 N19 H18 CONECT N19 2 C18 HN19 CONECT C20 4 C4 H20 H20A H20B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET LXV 35 HETNAM LXV 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrr HETNAM 2 LXV olidin-3-yl}benzenesulfonamide FORMUL LXV C12 H15 Br2 N3 O2 S1 RESIDUE LXX 38 CONECT C1 3 N2 C9 H1 CONECT N2 2 C1 N3 CONECT N3 3 N2 C4 HN3 CONECT C4 3 N3 N5 C9 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C4 C8 CONECT C10 3 C7 C11 C25 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C24 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C13 C17 C25 CONECT C25 3 C10 C24 H25 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET LXX 38 HETNAM LXX 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinol HETNAM 2 LXX ine FORMUL LXX C20 H13 N5 RESIDUE LXZ 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8 H8A H8B CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET LXZ 30 HETNAM LXZ 2-(acetylamino)-2-deoxy-alpha-D-idopyranose FORMUL LXZ C8 H15 N1 O6 RESIDUE LY0 26 CONECT P 4 C2 C4 O31 O32 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 HN1 HN1A CONECT C2 4 P C1 N1 H2 CONECT C4 4 P C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H7 H7A H7B CONECT O31 1 P CONECT O32 2 P HO32 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 xxCONECT HO32 1 O32 CONECT HO61 1 O61 END HET LY0 26 HETNAM LY0 (2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-m HETNAM 2 LY0 ethylpropanoic acid FORMUL LY0 C6 H14 N1 O4 P1 RESIDUE LY1 24 CONECT C1 4 N1 C8A HC11 HC12 CONECT N1 3 C1 C2 HN11 CONECT C2 4 N1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C4A HC41 HC42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 HC51 CONECT C6 3 C5 C7 HC61 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C8A CL2 CONECT C8A 3 C1 C4A C8 CONECT CL1 1 C7 CONECT CL2 1 C8 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HN11 1 N1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 END HET LY1 24 HETNAM LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE FORMUL LY1 C10 H11 Cl2 N1 RESIDUE LY2 40 CONECT N14 3 C15 C19 C11 CONECT C15 4 N14 C16 H151 H152 CONECT C19 4 N14 C18 H191 H192 CONECT C11 3 N14 O12 C10 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 C19 O17 H181 H182 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C9 3 C3 C10 O13 CONECT C5 3 C6 C4 C20 CONECT O12 2 C11 C4 CONECT C20 3 C5 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT C10 3 C11 C9 H10 CONECT O13 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H10 1 C10 END HET LY2 40 HETSYN LY2 2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE HETNAM LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE FORMUL LY2 C19 H17 N1 O3 RESIDUE LY3 54 CONECT N1 3 C1 C4 HN1 CONECT C1 3 N1 N2 N4 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C2 C4 C6 CONECT C4 3 N1 C3 O1 CONECT N3 3 C2 C5 HN3 CONECT C5 3 N3 C6 HC5 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 N5 O4 CONECT O1 1 C4 CONECT N4 3 C1 HN41 HN42 CONECT C16 4 C17 C18 N5 H16 CONECT C17 4 C16 C19 H171 H172 CONECT C18 3 C16 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT N5 3 C15 C16 HN5 CONECT O4 1 C15 CONECT C19 4 C17 C20 H191 H192 CONECT C20 3 C19 N6 N9 CONECT N6 2 C20 N7 CONECT N7 3 N6 N8 HN7 CONECT N8 2 N7 N9 CONECT N9 2 C20 N8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HN5 1 N5 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN7 1 N7 END HET LY3 54 HETSYN LY3 LY341770 HETNAM LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LY3 IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)- HETNAM 3 LY3 BUTYRIC ACID FORMUL LY3 C20 H21 N9 O4 RESIDUE LY4 63 CONECT CBD 4 CBB CBF HBD1 HBD2 CONECT CBB 4 CBD NAW HBB1 HBB2 CONECT NAW 3 CBB CAV CAX CONECT CAV 3 NAW CAM HAV CONECT CAX 3 NAW CAY CAN CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CAP HAZ CONECT CAP 3 CAZ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAX CAO CAM CONECT CAM 3 CAV CAN CAH CONECT CAH 3 CAM CAE CAG CONECT CAE 3 CAH OAF NAD CONECT OAF 1 CAE CONECT NAD 3 CAE CAC HAD CONECT CAC 3 NAD OAB CAG CONECT OAB 1 CAC CONECT CAG 3 CAH CAC CAL CONECT CAL 3 CAG CAU CAK CONECT CAU 3 CAL NAT HAU CONECT CAK 3 CAL CAJ CAS CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAQ HAI CONECT CAQ 3 CAI CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAK CAR NAT CONECT NAT 3 CAU CAS CBA CONECT CBA 4 NAT CBC HBA1 HBA2 CONECT CBC 4 CBA OBE HBC1 HBC2 CONECT OBE 2 CBC CBF CONECT CBF 4 CBD OBE CBG HBF CONECT CBG 4 CBF NBH HBG1 HBG2 CONECT NBH 3 CBG CBI CBJ CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBJ 4 NBH HBJ1 HBJ2 HBJ3 CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAD 1 NAD CONECT HAU 1 CAU CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBF 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ END HET LY4 63 HETSYN LY4 LY333531 HETNAM LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H, HETNAM 2 LY4 18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4, HETNAM 3 LY4 13]OXADIAZACYCLOHEXADECINE-18,20-DIONE FORMUL LY4 C28 H28 N4 O3 RESIDUE LY5 48 CONECT F2 1 C15 CONECT C15 4 F2 F1 C14 C16 CONECT F1 1 C15 CONECT C14 4 C15 C12 H141 H142 CONECT C12 4 C14 C13 N2 H12 CONECT C13 3 C12 O4 O3 CONECT O4 1 C13 CONECT O3 2 C13 HO3 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C12 C16 C11 CONECT C11 4 N2 C7 H111 H112 CONECT C7 4 C11 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C4 H91 H92 CONECT C4 4 C9 C5 C3 H4 CONECT C5 4 C6 C4 C2 H5 CONECT C3 4 C4 N1 H31 H32 CONECT N1 3 C3 C1 HN1 CONECT C1 4 N1 C2 C10 H1 CONECT C2 4 C5 C1 H21 H22 CONECT C10 3 C1 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET LY5 48 HETNAM LY5 (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolid HETNAM 2 LY5 in-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid FORMUL LY5 C16 H24 F2 N2 O4 RESIDUE LY7 46 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT NAD 1 CAG CONECT OAE 1 SAX CONECT OAF 1 SAX CONECT CAG 2 NAD CAR CONECT CAH 3 CAJ CAR HAH CONECT CAI 3 CAK CAR HAI CONECT CAJ 3 CAH CAS HAJ CONECT CAK 3 CAI CAS HAK CONECT CAL 3 CAN CAT HAL CONECT CAM 3 CAO CAT HAM CONECT CAN 3 CAL CAU HAN CONECT CAO 3 CAM CAU HAO CONECT CAP 4 NAQ CAW HAP HAPA CONECT NAQ 3 CAP SAX HNAQ CONECT CAR 3 CAG CAH CAI CONECT CAS 3 CAJ CAK CAT CONECT CAT 3 CAL CAM CAS CONECT CAU 3 CAN CAO CAW CONECT CAV 4 CAA CAB SAX HAV CONECT CAW 4 CAC CAP CAU HAW CONECT SAX 4 OAE OAF NAQ CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HAV 1 CAV CONECT HAW 1 CAW END HET LY7 46 HETNAM LY7 N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo HETNAM 2 LY7 namide FORMUL LY7 C19 H22 N2 O2 S1 RESIDUE LY9 20 CONECT OAA 1 CAF CONECT OAB 2 CAG HOAB CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT OAE 2 CAF HOAE CONECT CAF 3 OAA OAE CAG CONECT CAG 4 OAB CAF CAH HAG CONECT CAH 4 CAG CAI OAL HAH CONECT CAI 4 OAC CAH CAJ HAI CONECT CAJ 3 OAD CAI OAK CONECT OAK 1 CAJ CONECT OAL 2 CAH HOAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAL 1 OAL END HET LY9 20 HETSYN LY9 L-Lyxarate HETNAM LY9 L-arabinaric acid FORMUL LY9 C5 H8 O7 RESIDUE LYA 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 4 C1 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 N11 H10 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 N18 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 2 C14 C17 CONECT C17 3 N16 N18 N19 CONECT N18 3 C12 C17 H18 CONECT N19 3 C17 H191 H192 CONECT C20 3 C4 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 C29 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT C29 3 C23 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H31 1 O31 END HET LYA 52 HETSYN LYA LY231514 HETNAM LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LYA IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID FORMUL LYA C20 H21 N5 O6 RESIDUE LYB 100 CONECT N1 3 C1 C5 HN1 CONECT C1 3 N1 N2 N4 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 O1 CONECT N3 3 C3 C6 HN3 CONECT C6 3 N3 C7 HC6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 N5 O5 CONECT O1 1 C5 CONECT N4 3 C1 HN41 HN42 CONECT C17 4 C18 C21 N5 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O2 N7 CONECT C21 3 C17 O3 O4 CONECT O2 1 C20 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT N5 3 C16 C17 HN5 CONECT O5 1 C16 CONECT C22 4 C23 C26 N6 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O6 N8 CONECT C26 3 C22 O8 O9 CONECT O6 1 C25 CONECT N8 3 C25 C32 HN8 CONECT O8 2 C26 HO8 CONECT O9 1 C26 CONECT C27 4 C28 C31 N7 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O10 N6 CONECT C31 3 C27 O11 O12 CONECT O10 1 C30 CONECT N6 3 C22 C30 HN6 CONECT O11 1 C31 CONECT O12 2 C31 HO2 CONECT N7 3 C20 C27 HN7 CONECT O7 1 C35 CONECT O13 2 C35 HO3 CONECT O14 2 C36 HO5 CONECT O15 1 C36 CONECT C32 4 N8 C33 C36 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 O7 O13 C34 CONECT C36 3 O14 O15 C32 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN8 1 N8 CONECT HO8 1 O8 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN6 1 N6 CONECT HO2 1 O12 CONECT HN7 1 N7 CONECT HO3 1 O13 CONECT HO5 1 O14 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET LYB 100 HETSYN LYB LY231514 TETRA GLU HETNAM LYB 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[ HETNAM 2 LYB 2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BU HETNAM 3 LYB TYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID FORMUL LYB C35 H42 N8 O15 RESIDUE LYC 96 CONECT C1 4 C2 H11A H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C50 H21 CONECT C50 3 C21 C51 H50 CONECT C51 3 C50 C52 C53 CONECT C52 4 C51 H521 H522 H523 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C58 CONECT C57 4 C56 H571 H572 H573 CONECT C58 3 C56 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 C63 CONECT C62 4 C61 H621 H622 H623 CONECT C63 4 C61 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 C68 CONECT C67 4 C66 H671 H672 H673 CONECT C68 4 C66 H681 H682 H683 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H50 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H65 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 END HET LYC 96 HETNAM LYC LYCOPENE FORMUL LYC C40 H56 RESIDUE LYD 52 CONECT C5' 3 C4' C6' H5' CONECT C4' 3 C5' C3' C8 CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C9 CONECT C6' 3 C5' C1' H6' CONECT C9 3 C1' O9 N CONECT O9 1 C9 CONECT N 3 C9 CA HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 HCB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C8 4 C4' C7 HC81 HC82 CONECT C7 4 C8 C5 HC71 HC72 CONECT C5 3 C7 C6 C4A CONECT C 3 CA OX1 OX2 CONECT OX1 1 C CONECT OX2 2 C HX2 CONECT C6 3 C5 N7 HC6 CONECT N7 3 C6 C7A HN7 CONECT C7A 3 N7 C4A N1 CONECT C4A 3 C5 C7A C4 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C7A C2 CONECT N2 3 C2 HN21 HN22 CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT HCA 1 CA CONECT HCB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HX2 1 OX2 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET LYD 52 HETSYN LYD LY338529 HETNAM LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LYD IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID FORMUL LYD C20 H23 N5 O4 RESIDUE LYF 44 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 2 CE C41 CONECT C11 4 C12 C41 H11 H11A CONECT C12 4 C11 C13 O17 H12 CONECT C13 4 C12 C18 H13 H13A CONECT C14 3 O15 O16 C41 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT O17 2 C12 HO17 CONECT C18 4 C13 C20 H18 H18A CONECT C20 3 C18 O21 O22 CONECT O21 2 C20 HO21 CONECT O22 1 C20 CONECT C41 3 NZ C11 C14 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO21 1 O21 CONECT HXT 1 OXT END HET LYF 44 HETNAM LYF (2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydro HETNAM 2 LYF xyheptanedioic acid FORMUL LYF C13 H22 N2 O7 RESIDUE LYG 36 CONECT C1 4 O1 C2 C15 H1 CONECT N1 3 C3 C4 C15 CONECT O1 2 C1 HO1 CONECT S1 2 C12 C13 CONECT CL1 1 C9 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C5 C6 CONECT O2 1 C14 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C5 C14 HN3 CONECT C4 4 N1 C5 H4 H4A CONECT C5 3 N2 N3 C4 CONECT C6 3 N2 C7 C13 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL1 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 S1 C7 C11 CONECT C13 3 S1 C6 C14 CONECT C14 3 O2 N3 C13 CONECT C15 4 C1 N1 H15 H15A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 END HET LYG 36 HETNAM LYG 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]be HETNAM 2 LYG nzothieno[3,2-d]pyrimidin-4(3H)-one FORMUL LYG C15 H14 Cl1 N3 O2 S1 RESIDUE LYH 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET LYH 22 HETSYN LYH (2S,3E)-2,6-DIAMINOHEX-3-ENOIC ACID HETNAM LYH 3,4 ENE-LYSINE FORMUL LYH C6 H12 N2 O2 RESIDUE LYJ 25 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE HNZ HNZA CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HNZA 1 NZ END HET LYJ 25 HETNAM LYJ (2S)-2,6-diaminohexan-1-ol FORMUL LYJ C6 H16 N2 O1 RESIDUE LYK 26 CONECT C 4 O CA OXT H1 CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE HNZ HNZA CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HXT 1 OXT CONECT H1 1 C END HET LYK 26 HETNAM LYK (2S)-2,6-diaminohexane-1,1-diol FORMUL LYK C6 H16 N2 O2 RESIDUE LYL 23 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C15 C8 CONECT C15 4 C5 H151 H152 H153 CONECT O6 2 C2 HO6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 H141 H142 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET LYL 23 HETNAM LYL 2-ALLYL-6-METHYL-PHENOL FORMUL LYL C10 H12 O1 RESIDUE LYM 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET LYM 26 HETNAM LYM DEOXY-METHYL-LYSINE FORMUL LYM C7 H16 N2 O1 RESIDUE LYN 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HNT1 1 NT CONECT HNT2 1 NT END HET LYN 26 HETNAM LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE FORMUL LYN C6 H16 N3 O1 1+ RESIDUE LYO 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG CD HG CONECT OG 2 CG HOG CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HOG 1 OG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET LYO 25 HETNAM LYO 4-HYDROXY-LYSINE FORMUL LYO C6 H14 N2 O3 RESIDUE LYP 36 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 3 CE CM CCD CONECT CM 4 NZ HMC1 HMC2 HMC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CCA 4 CCC HCA1 HCA2 HCA3 CONECT CCC 4 CCA CCD HCC1 HCC2 CONECT CCD 4 NZ CCC HCD1 HCD2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HOT 1 OXT CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCA3 1 CCA CONECT HCC1 1 CCC CONECT HCC2 1 CCC END HET LYP 36 HETNAM LYP N~6~-METHYL-N~6~-PROPYL-L-LYSINE FORMUL LYP C10 H22 N2 O2 RESIDUE LYR 72 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C1 HZ CONECT C1 4 NZ C2 H1 H11 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C80 H7 CONECT C80 3 C7 C8 C9 CONECT C8 4 C80 H81 H82 H83 CONECT C9 3 C80 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C11 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT H1 1 C1 CONECT H11 1 C1 CONECT HC2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LYR 72 HETNAM LYR N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCL HETNAM 2 LYR OHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE FORMUL LYR C26 H42 N2 O2 RESIDUE LYS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET LYS 25 HETNAM LYS LYSINE FORMUL LYS C6 H15 N2 O2 1+ RESIDUE LYT 16 CONECT C1 4 N C2 H11 H12 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET LYT 16 HETNAM LYT BUTYLAMINE FORMUL LYT C4 H11 N1 RESIDUE LYU 42 CONECT N 3 CA HN H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE C1' HNZ CONECT C1' 4 NZ C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' H5' H5'A H5'B CONECT C6' 4 C4' H6' H6'A H6'B CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HNZ 1 NZ CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LYU 42 HETNAM LYU N~6~-(4-methylpentyl)-L-lysine FORMUL LYU C12 H26 N2 O2 RESIDUE LYW 21 CONECT C1 4 N C C2 H1 CONECT N 3 C1 HN1 HN2 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET LYW 21 HETNAM LYW 1-AMINO-1-CARBONYL PENTANE FORMUL LYW C6 H13 N1 O1 RESIDUE LYX 114 CONECT O1 1 P2 CONECT P2 4 O1 O3 O38 O39 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O36 O37 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 N13 O35 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O34 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 S20 H191 H192 CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 C23 H211 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 NZ O33 CONECT NZ 3 C23 CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O33 1 C23 CONECT O34 1 C16 CONECT O35 1 C12 CONECT O36 1 P4 CONECT O37 2 P4 H37 CONECT O38 2 P2 H38 CONECT O39 2 P2 C40 CONECT C40 4 O39 C41 H401 H402 CONECT C41 4 C40 C42 O61 H41 CONECT C42 4 C41 O43 C48 H42 CONECT O43 2 C42 P44 CONECT P44 4 O43 O45 O46 O47 CONECT O45 1 P44 CONECT O46 2 P44 H46 CONECT O47 2 P44 H47 CONECT C48 4 C42 O49 C50 H48 CONECT O49 2 C48 H49 CONECT C50 4 C48 N51 O61 H50 CONECT N51 3 C50 C52 C55 CONECT C52 3 N51 N53 H52 CONECT N53 2 C52 C54 CONECT C54 3 N53 C55 C59 CONECT C55 3 N51 C54 N56 CONECT N56 2 C55 C57 CONECT C57 3 N56 N58 H57 CONECT N58 2 C57 C59 CONECT C59 3 C54 N58 N60 CONECT N60 3 C59 H601 H602 CONECT O61 2 C41 C50 CONECT OXT 2 C HXT CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N xxCONECT H37 1 O37 xxCONECT H38 1 O38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 xxCONECT H46 1 O46 xxCONECT H47 1 O47 CONECT H48 1 C48 CONECT H49 1 O49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H57 1 C57 CONECT H601 1 N60 CONECT H602 1 N60 CONECT HXT 1 OXT END HET LYX 114 HETNAM LYX N''-(2-COENZYME A)-PROPANOYL-LYSINE FORMUL LYX C30 H52 N9 O19 P3 S1 RESIDUE LYZ 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE OH HD CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT OH 2 CD HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HH 1 OH CONECT HXT 1 OXT END HET LYZ 25 HETNAM LYZ 5-HYDROXYLYSINE FORMUL LYZ C6 H14 N2 O3 RESIDUE LZ0 37 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 C3' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O1' 1 C5' CONECT C5' 3 O1' C4' H1A CONECT C4' 4 C5' N1' H4'1 H4'2 CONECT N1' 3 C4' C1' N2' CONECT C1' 3 N1' C3' C2' CONECT C3' 4 O1 C1' H3'1 H3'2 CONECT C2' 3 C1' N3' H2' CONECT N3' 2 C2' N2' CONECT N2' 2 N1' N3' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2' 1 C2' CONECT H1A 1 C5' END HET LZ0 37 HETNAM LZ0 [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-al HETNAM 2 LZ0 pha-L-galactopyranoside FORMUL LZ0 C11 H17 N3 O6 RESIDUE LZ1 15 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 N2 H CONECT C9 3 C2 N2 H9 CONECT N2 2 N C9 CONECT H6 1 C6 CONECT H 1 N CONECT H3 1 C3 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 END HET LZ1 15 HETNAM LZ1 1H-indazole FORMUL LZ1 C7 H6 N2 RESIDUE LZ2 24 CONECT N1 3 S2 H1N1 H1N2 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C15 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 O11 C12 CONECT O11 2 C10 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C5 C9 C14 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET LZ2 24 HETNAM LZ2 5-hydroxynaphthalene-1-sulfonamide FORMUL LZ2 C10 H9 N1 O3 S1 RESIDUE LZ3 34 CONECT N1 3 C2 C8 H1 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C16 H7 CONECT C9 3 C3 C4 C16 CONECT O11 1 C2 CONECT N12 2 C3 N17 CONECT N17 3 N12 C16 H17 CONECT C20 3 C21 C8 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C8 H24 CONECT S27 4 C22 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 H301 H302 CONECT C8 3 N1 C20 C24 CONECT C16 3 C7 C9 N17 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H301 1 N30 CONECT H302 1 N30 END HET LZ3 34 HETNAM LZ3 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide FORMUL LZ3 C14 H12 N4 O3 S1 RESIDUE LZ4 27 CONECT N1 3 S2 H1N1 H1N2 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C17 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 C11 N16 CONECT C11 3 C10 N12 H11 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 CL1 N16 CONECT CL1 1 C14 CONECT N16 2 C10 C14 CONECT C17 3 C8 C18 H17 CONECT C18 3 C5 C17 H18 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H7 1 C7 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H13 1 C13 END HET LZ4 27 HETNAM LZ4 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide FORMUL LZ4 C10 H9 Cl1 N4 O2 S1 RESIDUE LZ5 23 CONECT O1 1 C2 CONECT C2 3 O1 N3 C10 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C2 C11 N15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 C12 N15 H13 CONECT N15 2 C10 N13 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H12 1 C12 END HET LZ5 23 HETNAM LZ5 N-phenyl-1H-pyrazole-3-carboxamide FORMUL LZ5 C10 H9 N3 O1 RESIDUE LZ6 73 CONECT O37 1 C35 CONECT C35 3 O37 O36 C34 CONECT O36 2 C35 HO36 CONECT C34 4 C35 N38 C33 H34 CONECT N38 3 C34 HN38 HN3A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C33 C30 H32 H32A CONECT C30 3 C32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C21 HN29 CONECT C21 4 N29 C22 C20 H21 CONECT C22 3 C21 O28 N23 CONECT O28 1 C22 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 O27 O26 CONECT O27 2 C25 HO27 CONECT O26 1 C25 CONECT C20 4 C21 S13 H20 H20A CONECT S13 2 C20 C12 CONECT C12 4 S13 C11 H12 H12A CONECT C11 4 C12 N7 H11 H11A CONECT N7 3 C11 C8 C1 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 CL10 H9 H9A CONECT CL10 1 C9 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C14 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C14 4 C4 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 HO19 CONECT HO36 1 O36 CONECT H34 1 C34 CONECT HN38 1 N38 CONECT HN3A 1 N38 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN29 1 N29 CONECT H21 1 C21 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO27 1 O27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO19 1 O19 END HET LZ6 73 HETSYN LZ6 Chlorambucil-Glutathione Conjugate HETNAM LZ6 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-ch HETNAM 2 LZ6 loroethyl)amino}ethyl)-L-cysteinylglycine FORMUL LZ6 C24 H35 Cl1 N4 O8 S1 RESIDUE LZ7 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 3 C6 N9 H7 CONECT N9 2 N7 C10 CONECT C10 3 C5 N9 C11 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 F18 C19 CONECT F18 1 C17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 END HET LZ7 30 HETNAM LZ7 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carbox HETNAM 2 LZ7 amide FORMUL LZ7 C12 H11 F1 N4 O2 RESIDUE LZ8 37 CONECT F1 1 C2 CONECT C2 3 F1 C3 C26 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C25 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C25 3 C5 C26 H25 CONECT C26 3 C2 C25 H26 CONECT H3 1 C3 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H11 1 N11 CONECT H14 1 N14 END HET LZ8 37 HETNAM LZ8 N-(4-FLUOROPHENYL)-4-[(PHENYLCARBONYL)AMINO]-1H-PYRAZOL HETNAM 2 LZ8 E-3-CARBOXAMIDE FORMUL LZ8 C17 H13 F1 N4 O2 RESIDUE LZ9 37 CONECT F1 1 C2 CONECT C2 3 F1 C3 C26 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C25 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 F24 CONECT F24 1 C23 CONECT C25 3 C5 C26 H25 CONECT C26 3 C2 C25 H26 CONECT H3 1 C3 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H11 1 N11 CONECT H14 1 N14 END HET LZ9 37 HETNAM LZ9 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl HETNAM 2 LZ9 )-1H-pyrazole-3-carboxamide FORMUL LZ9 C17 H11 F3 N4 O2 RESIDUE LZA 42 CONECT C26 4 C25 N24 H261 H262 CONECT C25 4 C26 C5 H251 H252 CONECT C5 4 C25 N6 C4 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 F24 CONECT F24 1 C23 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT N24 3 C26 C3 H24 CONECT C3 4 C4 N24 H3C1 H3C2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 N24 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET LZA 42 HETNAM LZA {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl- HETNAM 2 LZA 1H-pyrazole-3-carboxamide FORMUL LZA C16 H17 F2 N5 O2 RESIDUE LZB 26 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N16 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 N9 CONECT CL8 1 C7 CONECT N9 2 C7 C10 CONECT C10 3 N9 C11 N16 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C11 N15 H14 CONECT N15 2 C14 N16 CONECT N16 3 C5 C10 N15 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H14 1 C14 END HET LZB 26 HETNAM LZB 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimid HETNAM 2 LZB ine-3-carbonitrile FORMUL LZB C10 H10 Cl1 N5 RESIDUE LZC 46 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N23 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N16 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 C14 H12 CONECT N13 3 C12 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT N16 2 C7 C17 CONECT C17 3 N16 C18 N23 CONECT C18 3 C17 C19 C21 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT C21 3 C18 N22 H21 CONECT N22 2 C21 N23 CONECT N23 3 C5 C17 N22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H21 1 C21 END HET LZC 46 HETNAM LZC 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZO HETNAM 2 LZC LO[1,5-A]PYRIMIDINE-3-CARBONITRILE FORMUL LZC C16 H23 N7 RESIDUE LZD 42 CONECT C2 4 C3 N26 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 N6 C25 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 F24 CONECT F24 1 C23 CONECT C25 4 C5 N26 H251 H252 CONECT N26 3 C2 C25 H26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H26 1 N26 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H11 1 N11 CONECT H14 1 N14 END HET LZD 42 HETNAM LZD 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperid HETNAM 2 LZD in-3-yl]-1H-pyrazole-3-carboxamide FORMUL LZD C16 H17 F2 N5 O2 RESIDUE LZE 42 CONECT C26 4 C25 N24 H261 H262 CONECT C25 4 C26 C5 H251 H252 CONECT C5 4 C25 N6 C4 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 C20 CL7 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 CL1 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT N24 3 C26 C3 H24 CONECT C3 4 C4 N24 H3C1 H3C2 CONECT CL1 1 C23 CONECT CL7 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 N24 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET LZE 42 HETNAM LZE 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-y HETNAM 2 LZE l-1H-pyrazole-3-carboxamide FORMUL LZE C16 H17 Cl2 N5 O2 RESIDUE LZF 56 CONECT F32 1 C17 CONECT C17 3 F32 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 C18 CONECT C20 4 N4 C13 H201 H202 CONECT C13 4 C20 O33 C6 H13 CONECT O33 2 C13 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C18 4 N4 C6 H181 H182 CONECT C6 4 C13 C18 N7 H6 CONECT N7 3 C6 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET LZF 56 HETNAM LZF 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2 HETNAM 2 LZF H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-y HETNAM 3 LZF l]thiophene-2-carboxamide FORMUL LZF C23 H22 Cl1 F1 N4 O4 S1 RESIDUE LZG 52 CONECT CL1 1 C10 CONECT C10 3 CL1 C19 S3 CONECT C19 3 C10 C13 H19 CONECT C13 3 C19 C2 H13 CONECT S3 2 C10 C2 CONECT C2 3 C13 S3 C5 CONECT C5 3 C2 O24 N7 CONECT O24 1 C5 CONECT N7 3 C5 C6 H7 CONECT C6 4 N7 C12 C18 H6 CONECT C12 4 C6 F32 C20 H12 CONECT F32 1 C12 CONECT C20 4 C12 N4 H201 H202 CONECT C18 4 C6 N4 H181 H182 CONECT N4 3 C20 C18 C22 CONECT C22 4 N4 C14 H221 H222 CONECT C14 3 C22 O27 N15 CONECT O27 1 C14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C28 CONECT C17 3 C16 F33 C11 CONECT F33 1 C17 CONECT C28 3 C16 C26 H28 CONECT C26 3 C28 C9 H26 CONECT C9 3 C26 C11 N1 CONECT C11 3 C17 C9 H11 CONECT N1 3 C9 C8 C21 CONECT C8 3 N1 O25 C23 CONECT O25 1 C8 CONECT C23 3 C8 C30 H23 CONECT C30 3 C23 C29 H30 CONECT C29 3 C30 C21 H29 CONECT C21 3 N1 C29 H21 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H7 1 N7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H15 1 N15 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H30 1 C30 CONECT H29 1 C29 END HET LZG 52 HETNAM LZG 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- HETNAM 2 LZG 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL HETNAM 3 LZG ]-METHYL}-PYRROLIDIN-3-YL)-AMIDE FORMUL LZG C22 H19 Cl1 F2 N4 O3 S1 RESIDUE LZH 56 CONECT F32 1 C17 CONECT C17 3 F32 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT C13 4 C24 C20 N7 H13 CONECT O27 1 C14 CONECT C24 4 C13 C15 H241 H242 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 C15 CONECT C20 4 C13 N4 H201 H202 CONECT O33 2 C34 H33 CONECT C34 4 O33 C15 H341 H342 CONECT N7 3 C13 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT C15 4 C24 N4 C34 HA CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H13 1 C13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H7 1 N7 CONECT HA 1 C15 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H12 1 C12 CONECT H19 1 C19 END HET LZH 56 HETNAM LZH 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLU HETNAM 2 LZH ORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-H HETNAM 3 LZH YDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE FORMUL LZH C23 H22 Cl1 F1 N4 O4 S1 RESIDUE LZI 66 CONECT O30 1 C7 CONECT C7 3 O30 C28 N2 CONECT C28 3 C7 C36 H28 CONECT C36 3 C28 C35 H36 CONECT C35 3 C36 C24 H35 CONECT C24 3 C35 N2 H24 CONECT N2 3 C7 C24 C8 CONECT C8 3 N2 C11 C31 CONECT C11 3 C8 C19 H11 CONECT C19 3 C11 F39 C18 CONECT F39 1 C19 CONECT C31 3 C8 C34 H31 CONECT C34 3 C31 C18 H34 CONECT C18 3 C19 C34 N15 CONECT N15 3 C18 C12 H15 CONECT C12 3 N15 O33 C16 CONECT O33 1 C12 CONECT C16 4 C12 N1 H161 H162 CONECT N1 3 C16 C5 C21 CONECT C5 4 N1 C10 C20 H5 CONECT C10 3 C5 N23 O32 CONECT N23 3 C10 C37 H23 CONECT O32 1 C10 CONECT C21 4 N1 C17 H211 H212 CONECT C17 4 C21 C20 N13 H17 CONECT C20 4 C5 C17 H201 H202 CONECT N13 3 C17 C6 H13 CONECT C6 3 N13 O29 C3 CONECT O29 1 C6 CONECT C3 3 C6 C14 S4 CONECT C14 3 C3 C22 H14 CONECT C22 3 C14 C9 H22 CONECT C9 3 C22 S4 CL3 CONECT S4 2 C3 C9 CONECT CL3 1 C9 CONECT C37 4 N23 C25 H371 H372 CONECT C25 4 C37 C27 C26 H25 CONECT C27 4 C25 C26 H271 H272 CONECT C26 4 C25 C27 H261 H262 CONECT H28 1 C28 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 N23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H17 1 C17 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 END HET LZI 66 HETNAM LZI (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cycl HETNAM 2 LZI opropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl HETNAM 3 LZI )phenyl]amino}-2-oxoethyl)-L-prolinamide FORMUL LZI C27 H27 Cl1 F1 N5 O4 S1 RESIDUE LZJ 29 CONECT BR2 1 C18 CONECT C18 3 BR2 C17 C12 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 BR1 C12 CONECT BR1 1 C14 CONECT C12 3 C18 C14 C9 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 C5 H10 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C8 3 C9 N13 N7 CONECT N13 3 C8 H131 H132 CONECT N7 2 C8 C4 CONECT C4 3 C5 N7 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N11 CONECT N11 3 C2 H111 H112 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H111 1 N11 CONECT H112 1 N11 END HET LZJ 29 HETNAM LZJ 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamin HETNAM 2 LZJ e FORMUL LZJ C13 H9 Br2 N5 RESIDUE LZK 37 CONECT N20 3 C19 H201 H202 CONECT C19 3 N20 N17 N18 CONECT N17 2 C19 C15 CONECT N18 2 C19 C16 CONECT C16 3 N18 C11 H16 CONECT C11 3 C16 C15 C5 CONECT C15 3 N17 C11 N12 CONECT N12 2 C15 C6 CONECT C6 3 N12 N13 C2 CONECT N13 3 C6 H131 H132 CONECT C5 3 C11 C2 H5 CONECT C2 3 C6 C5 C1 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 O1 C9 CONECT O1 2 C4 C45 CONECT C45 4 O1 H451 H452 H453 CONECT C3 3 C1 O7 C7 CONECT O7 2 C3 C43 CONECT C43 4 O7 H431 H432 H433 CONECT C7 3 C3 C14 H7 CONECT C14 3 C7 C9 H14 CONECT C9 3 C4 C14 H9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H16 1 C16 CONECT H5 1 C5 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H9 1 C9 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H7 1 C7 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H14 1 C14 END HET LZK 37 HETNAM LZK 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAM HETNAM 2 LZK INE FORMUL LZK C15 H15 N5 O2 RESIDUE LZL 37 CONECT N22 3 C21 H221 H222 CONECT C21 3 N22 N20 N18 CONECT N20 2 C21 C15 CONECT C15 3 N20 C9 H15 CONECT C9 3 C15 C4 C12 CONECT C4 3 C9 C1 H4 CONECT N18 2 C21 C12 CONECT C12 3 C9 N18 N6 CONECT N6 2 C12 C2 CONECT C2 3 N6 N5 C1 CONECT N5 3 C2 C11 C10 CONECT C11 4 N5 C17 H111 H112 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C10 H16 CONECT C10 4 N5 C16 H101 H102 CONECT C1 3 C4 C2 C3 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C14 H8 CONECT C14 3 C8 C19 H14 CONECT C19 3 C14 C13 H19 CONECT C13 3 C19 C7 H13 CONECT C7 3 C3 C13 H7 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H13 1 C13 END HET LZL 37 HETNAM LZL 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimi HETNAM 2 LZL din-2-amine FORMUL LZL C17 H15 N5 RESIDUE LZM 15 CONECT N1 1 C2 CONECT C2 2 N1 C3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 N5 C7 C11 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 C3 N6 N10 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET LZM 15 HETNAM LZM PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE FORMUL LZM C7 H4 N4 RESIDUE LZP 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O1 H7 H7A CONECT C8 3 C9 C13 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 C15 O2 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 N1 O4 CONECT C18 4 C19 N1 H18 H18A CONECT C19 4 C18 N2 H19 H19A CONECT C20 4 C21 N2 H20 H20A CONECT C21 4 C20 N1 H21 H21A CONECT N1 3 C17 C18 C21 CONECT N2 3 C19 C20 C22 CONECT O1 2 C7 C8 CONECT O2 1 C14 CONECT O3 1 C16 CONECT O4 1 C17 CONECT C22 3 N2 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 4 C23 C25 H24 H24A CONECT C25 3 C24 C27 O7 CONECT C26 3 C27 C31 H26 CONECT C27 3 C25 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 O8 CONECT C32 4 C34 O8 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C32 C33 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT O5 1 C22 CONECT O6 1 C23 CONECT O7 1 C25 CONECT O8 2 C31 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET LZP 82 HETNAM LZP 4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-o HETNAM 2 LZP xobutane-1,3-dione} FORMUL LZP C38 H34 N2 O8 RESIDUE LZQ 50 CONECT C01 3 C02 C06 H01 CONECT C07 3 O02 C06 C08 CONECT C09 3 C10 O10 C08 CONECT C10 3 C09 O01 O11 CONECT C13 3 C14 C18 C11 CONECT C19 3 C20 C24 C12 CONECT N01 3 C04 C11 C12 CONECT O01 1 C10 CONECT C02 3 C01 C03 H02 CONECT C14 3 C13 C15 H14 CONECT C20 3 C19 C21 H20 CONECT O02 1 C07 CONECT O10 1 C09 CONECT O11 2 C10 HO11 CONECT C03 3 C02 C04 H03 CONECT C15 3 C14 C16 H15 CONECT C21 3 C20 C22 H21 CONECT C04 3 N01 C03 C05 CONECT C16 3 C15 C17 H16 CONECT C22 3 C21 C23 H22 CONECT C05 3 C04 C06 H05 CONECT C17 3 C16 C18 H17 CONECT C23 3 C22 C24 H23 CONECT C06 3 C01 C07 C05 CONECT C18 3 C13 C17 H18 CONECT C24 3 C19 C23 H24 CONECT C08 4 C07 C09 H08 H08A CONECT C11 4 C13 N01 H11 H11A CONECT C12 4 C19 N01 H12 H12A CONECT H01 1 C01 CONECT H02 1 C02 CONECT H14 1 C14 CONECT H20 1 C20 CONECT HO11 1 O11 CONECT H03 1 C03 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H05 1 C05 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET LZQ 50 HETNAM LZQ 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid FORMUL LZQ C24 H21 N1 O4 RESIDUE LZR 59 CONECT O29 1 C26 CONECT C26 3 O29 N28 C22 CONECT N28 3 C26 C30 C27 CONECT C30 4 N28 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 C33 H32 H34 CONECT C33 4 C31 C32 H33 H35 CONECT C27 3 N28 C23 H27 CONECT C23 3 C27 C19 H23 CONECT C19 3 C23 C22 C15 CONECT C22 3 C26 C19 C20 CONECT C20 4 C22 C16 H201 H202 CONECT C15 4 C19 N12 H151 H152 CONECT N12 3 C15 C16 C7 CONECT C16 4 C20 N12 H161 H162 CONECT C7 3 N12 N3 N10 CONECT N3 2 C7 C1 CONECT C1 3 N3 C2 C4 CONECT C2 3 C1 C5 C6 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 O11 N10 CONECT O11 1 C6 CONECT N10 3 C7 C6 H10 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 O13 C9 CONECT O13 2 C8 C17 CONECT C17 4 O13 H171 H172 H173 CONECT C9 3 C5 C8 O14 CONECT O14 2 C9 C18 CONECT C18 4 O14 C21 H181 H182 CONECT C21 4 C18 C24 C25 H21 CONECT C24 3 C21 C25 H24 CONECT C25 3 C21 C24 H25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H23 1 C23 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H10 1 N10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H34 1 C32 CONECT H35 1 C33 END HET LZR 59 HETNAM LZR 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL) HETNAM 2 LZR -5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7- HETNAM 3 LZR METHOXYQUINAZOLIN-4(3H)-ONE FORMUL LZR C25 H26 N4 O4 RESIDUE LZS 73 CONECT F85 1 C83 CONECT C83 4 F85 F81 F83 C16 CONECT F81 1 C83 CONECT F83 1 C83 CONECT C16 4 C83 S12 H161 H162 CONECT S12 4 C16 O18 O17 N8 CONECT O18 1 S12 CONECT O17 1 S12 CONECT N8 3 S12 C3 H8 CONECT C3 3 N8 C1 N7 CONECT C1 3 C3 C2 C4 CONECT C2 3 C1 C6 N5 CONECT C6 3 C2 C11 H6 CONECT C11 3 C6 O15 C9 CONECT O15 2 C11 C22 CONECT C22 4 O15 H221 H222 H223 CONECT C9 3 C11 O13 C4 CONECT O13 2 C9 C19 CONECT C19 4 O13 C23 H191 H192 CONECT C23 4 C19 C27 C26 H23 CONECT C27 4 C23 C26 H271 H272 CONECT C26 4 C23 C27 H261 H262 CONECT C4 3 C1 C9 H4 CONECT N5 2 C2 C10 CONECT C10 3 N5 N7 N14 CONECT N7 2 C3 C10 CONECT N14 3 C10 C20 C21 CONECT C20 4 N14 C24 H201 H202 CONECT C24 3 C20 C29 C28 CONECT C29 3 C24 C31 H29 CONECT C31 3 C29 N32 H31 CONECT N32 3 C31 C34 C30 CONECT C34 4 N32 C35 H341 H342 CONECT C35 4 C34 C37 C36 H35 CONECT C37 4 C35 H371 H372 H373 CONECT C36 4 C35 H361 H362 H363 CONECT C30 3 N32 O33 C28 CONECT O33 1 C30 CONECT C28 3 C24 C30 C25 CONECT C25 4 C28 C21 H251 H252 CONECT C21 4 N14 C25 H211 H212 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 N8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H251 1 C25 CONECT H252 1 C25 END HET LZS 73 HETNAM LZS N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPY HETNAM 2 LZS L)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]Q HETNAM 3 LZS UINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE FORMUL LZS C27 H32 F3 N5 O5 S1 RESIDUE LZT 82 CONECT C1 3 C2 C8 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C6 CONECT O4 2 C3 C5 CONECT C5 4 O4 H5 H5A H5B CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C1 C11 C13 H12 CONECT C13 4 C12 C42 H13 H13A CONECT C14 4 C15 H14 H14A H14B CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C18 N22 H21 H21A CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N27 H25 CONECT C26 4 C25 C28 H26 H26A CONECT N27 3 C25 C29 HN27 CONECT C28 4 C26 C36 H28 H28A CONECT C29 3 N27 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 N32 C33 H31 CONECT N32 3 C31 C42 HN32 CONECT C33 4 C31 O34 C35 H33 CONECT O34 2 C33 HO34 CONECT C35 4 C33 H35 H35A H35B CONECT C36 3 C28 C37 C38 CONECT C37 3 C36 C39 H37 CONECT C38 3 C36 C41 H38 CONECT C39 3 C37 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C38 C40 H41 CONECT C42 3 C13 N32 O43 CONECT O43 1 C42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT HO34 1 O34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET LZT 82 HETNAM LZT N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]a HETNAM 2 LZT cetyl}-N-{(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpr HETNAM 3 LZT opyl}-L-threoninamide FORMUL LZT C34 H39 N3 O6 RESIDUE LZU 51 CONECT CAA 4 NAV H1 H2 H3 CONECT CAB 4 SAX H4 H5 H6 CONECT CAC 3 CAD CAH H7 CONECT CAD 3 CAC CAI H8 CONECT CAE 4 CAF CAG H9 H10 CONECT CAF 4 CAE CAM H11 H12 CONECT CAG 4 CAE CAP H13 H14 CONECT CAH 3 CAC CAR H15 CONECT CAI 3 CAD CAT H16 CONECT CAJ 3 CAK CAQ H17 CONECT CAK 3 CAJ CAU H18 CONECT CAL 4 CAN CAP H19 H20 CONECT CAM 4 CAF NAV H21 H22 CONECT CAN 4 CAL NAW H23 H24 CONECT CAO 3 CAQ CAS H25 CONECT CAP 4 CAG CAL NAV H26 CONECT CAQ 3 CAJ CAO SAX CONECT CAR 3 CAH CAT NAW CONECT CAS 3 CAO CAU NAW CONECT CAT 3 CAI CAR SAY CONECT CAU 3 CAK CAS SAY CONECT NAV 3 CAA CAM CAP CONECT NAW 3 CAN CAR CAS CONECT SAX 2 CAB CAQ CONECT SAY 2 CAT CAU CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAG CONECT H14 1 CAG CONECT H15 1 CAH CONECT H16 1 CAI CONECT H17 1 CAJ CONECT H18 1 CAK CONECT H19 1 CAL CONECT H20 1 CAL CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAO CONECT H26 1 CAP END HET LZU 51 HETSYN LZU Thioridazine HETNAM LZU 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulf HETNAM 2 LZU anyl)-10H-phenothiazine FORMUL LZU C21 H26 N2 S2 RESIDUE M01 33 CONECT N1 2 C2 C7 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C7 N7 CONECT C7 3 N1 C5 N6 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 4 C9 C15 C11 H10 CONECT C15 4 C10 C14 H151 H152 CONECT C14 4 C15 N6 H141 H142 CONECT C12 4 C11 N6 H121 H122 CONECT N10 3 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT N6 3 C7 C14 C12 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET M01 33 HETNAM M01 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine FORMUL M01 C11 H16 N6 RESIDUE M02 30 CONECT CAK 4 CAM CAP HAK1 HAK2 CONECT CAM 4 CAK CAO N10 HAM CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT CAO 4 CAM C7 HAO1 HAO2 CONECT C7 4 CAO N6 H7C1 H7C2 CONECT N6 3 CAP C7 C6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 H9 CONECT C8 3 N7 N9 H8 CONECT N10 3 CAM H101 H102 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAM 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT H101 1 N10 CONECT H102 1 N10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 END HET M02 30 HETNAM M02 1-(9H-purin-6-yl)piperidin-4-amine FORMUL M02 C10 H14 N6 RESIDUE M03 44 CONECT N1 3 C2 C8 C16 CONECT C2 4 N1 C3 H2C1 HA2 CONECT C3 4 C2 C4 HA1 HB2 CONECT C4 4 C3 C5 C7 C9 CONECT C5 4 C4 N6 HB1 HC2 CONECT N6 3 C5 HC1 HD2 CONECT C7 4 C4 C8 H7C1 H7C2 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C9 3 C4 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT C16 3 N1 N17 C24 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C24 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C20 C23 CONECT H2C1 1 C2 CONECT HA2 1 C2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT HB1 1 C5 CONECT HC2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC1 1 N6 CONECT HD2 1 N6 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M03 44 HETNAM M03 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-y HETNAM 2 M03 l)piperidin-4-yl]methanamine FORMUL M03 C18 H20 Cl1 N5 RESIDUE M04 47 CONECT N1 3 C2 C8 C16 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C5 4 N6 C4 H5C1 H5C2 CONECT N6 3 C5 H6N1 H6N2 CONECT C7 4 C8 C4 H7C1 H7C2 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C9 3 C10 C15 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT C16 3 N1 N17 C24 CONECT N17 2 C16 C18 CONECT C13 4 C9 C4 H131 H132 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C24 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C20 C23 CONECT C4 4 C3 C5 C7 C13 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M04 47 HETNAM M04 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-y HETNAM 2 M04 l)piperidin-4-yl]methanamine FORMUL M04 C19 H22 Cl1 N5 RESIDUE M05 45 CONECT N1 3 C8 C2 C16 CONECT C8 4 N1 C3 H8C1 H8C2 CONECT C4 4 C5 C9 H4C1 H4C2 CONECT C5 4 C4 N6 C3 C17 CONECT N6 4 C5 H6N1 H6N2 H4 CONECT C2 4 N1 C17 H2C1 H2C2 CONECT C9 3 C4 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT C16 3 N1 N17 C24 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C24 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C3 4 C8 C5 H3C1 H3C2 CONECT C17 4 C5 C2 H171 H172 CONECT C24 3 C16 C20 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H4 1 N6 END HET M05 45 HETNAM M05 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p HETNAM 2 M05 iperidin-4-aminium FORMUL M05 C18 H21 Cl1 N5 1+ RESIDUE M06 42 CONECT C 3 C1 C4 C6 CONECT N 3 C2 C3 C22 CONECT O 2 C4 C5 CONECT CL 1 C10 CONECT C1 3 C C2 H1 CONECT C2 3 N C1 H2 CONECT C3 3 N C4 O12 CONECT C4 3 C O C3 CONECT C5 3 O C7 C11 CONECT C6 4 C H16 H26 H36 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL C9 C11 CONECT C11 3 C5 C10 H11 CONECT O12 1 C3 CONECT C13 3 N14 C17 C22 CONECT N14 3 C13 N15 HN14 CONECT N15 2 N14 C16 CONECT C16 3 N15 C17 N18 CONECT C17 3 C13 C16 C21 CONECT N18 2 C16 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C17 C20 H21 CONECT C22 4 N C13 H122 H222 CONECT C23 2 C8 N24 CONECT N24 1 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H36 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 END HET M06 42 HETNAM M06 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridi HETNAM 2 M06 n-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile FORMUL M06 C20 H14 Cl1 N5 O2 RESIDUE M07 42 CONECT C15 4 O8 H151 H152 H153 CONECT O8 2 C15 C12 CONECT C12 3 O8 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 C7 N1 CONECT C7 4 C8 C1 H71 H72 CONECT N1 2 C8 O7 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET M07 42 HETSYN M07 (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL- HETSYN 2 M07 1,5'-ISOXAZOLINE] HETNAM M07 (5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL) HETNAM 2 M07 -1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL FORMUL M07 C15 H19 N1 O7 RESIDUE M08 38 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 C7 N1 CONECT C7 4 C8 C1 H71 H72 CONECT N1 2 C8 O7 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET M08 38 HETSYN M08 (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazo HETSYN 2 M08 line] HETNAM M08 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa- HETNAM 2 M08 2-azaspiro[4.5]dec-2-ene-8,9,10-triol FORMUL M08 C14 H17 N1 O6 RESIDUE M09 42 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 C13 CONECT N2 3 C12 O9 O8 CONECT O9 1 N2 CONECT O8 1 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 4 C9 C7 N1 H8 CONECT C7 4 C8 C1 H71 H72 CONECT N1 3 C8 O7 HN1 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET M09 42 HETSYN M09 (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1, HETSYN 2 M09 5'-isoxazoline] HETNAM M09 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl HETNAM 2 M09 )-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol FORMUL M09 C14 H18 N2 O8 RESIDUE M0E 215 CONECT ODF 2 CDG C31 CONECT CDG 4 ODF CDH CDK HDG CONECT CDH 3 CDG ODI ODJ CONECT ODI 1 CDH CONECT ODJ 2 CDH HODJ CONECT CDK 4 CDG OBF HDK1 HDK2 CONECT OBF 2 CDK PBI CONECT PBI 4 OBF OBB OAZ OBG CONECT OBB 2 PBI HOBB CONECT OAZ 1 PBI CONECT OBG 2 PBI CAX CONECT CAX 4 OBG OBE CAR HAX CONECT OBE 2 CAX CAQ CONECT CAQ 4 OBE CAW CAO HAQ CONECT CAW 3 CAQ OBD NAU CONECT OBD 1 CAW CONECT NAU 3 CAW HAU1 HAU2 CONECT CAO 4 CAQ OBA CAS CAP CONECT OBA 2 CAO HOBA CONECT CAS 4 CAO HAS1 HAS2 HAS3 CONECT CAP 4 CAO OBH CAR HAP CONECT OBH 2 CAP CAV CONECT CAV 3 OBH OBC NAT CONECT OBC 1 CAV CONECT NAT 3 CAV HAT1 HAT2 CONECT CAR 4 CAX CAP O1 HAR CONECT O1 2 CAR C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT N2 3 C2 CAG HN2 CONECT CAG 3 N2 CAH OAN CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT OAN 1 CAG CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 CBJ CONECT CBJ 4 O6 OBS CBK HBJ CONECT OBS 2 CBJ CBN CONECT CBN 4 OBS CBO CBM HBN CONECT CBO 4 CBN OBT HBO1 HBO2 CONECT OBT 2 CBO HOBT CONECT CBM 4 CBN OBR CBL HBM CONECT OBR 2 CBM HOBR CONECT CBL 4 CBM OBQ CBK HBL CONECT OBQ 2 CBL HOBQ CONECT CBK 4 CBJ CBL OBP HBK CONECT OBP 2 CBK HOBP CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 CBU CONECT CBU 4 O4 CBV OCF HBU CONECT CBV 4 CBU CBW NCC HBV CONECT CBW 4 CBV OCD CBX HBW CONECT OCD 2 CBW HOCD CONECT NCC 3 CBV CCA HNCC CONECT CCA 3 NCC CCB OCG CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT OCG 1 CCA CONECT OCF 2 CBU CBY CONECT CBY 4 OCF CBZ CBX HBY CONECT CBZ 4 CBY HBZ1 HBZ2 HBZ3 CONECT CBX 4 CBW CBY OCE HBX CONECT OCE 2 CBX CCH CONECT CCH 4 OCE OCP CCI HCH CONECT OCP 2 CCH CCL CONECT CCI 4 CCH OCN CCJ HCI CONECT OCN 2 CCI HOCN CONECT CCJ 4 CCI OCO CCK HCJ CONECT OCO 2 CCJ HOCO CONECT CCK 4 CCJ OCR CCL HCK CONECT OCR 2 CCK HOCR CONECT CCL 4 OCP CCK CCM HCL CONECT CCM 3 CCL OCQ NCS CONECT OCQ 1 CCM CONECT NCS 3 CCM CCT HNCS CONECT CCT 3 NCS CCU CCY CONECT CCU 3 CCT OCV CCW CONECT OCV 1 CCU CONECT CCW 3 CCU CCX HCW CONECT CCX 3 CCW CCY HCX CONECT CCY 3 CCT CCX OCZ CONECT OCZ 2 CCY HOCZ CONECT C31 4 ODF C32 H11 H21 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H41 H42 H43 CONECT C35 4 C33 C36 H51 H52 CONECT C36 4 C35 C7 H361 H362 CONECT C7 3 C36 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C11 C12 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 H151 H152 CONECT C16 4 C14 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT HDG 1 CDG CONECT HODJ 1 ODJ CONECT HDK1 1 CDK CONECT HDK2 1 CDK xxCONECT HOBB 1 OBB CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAU1 1 NAU CONECT HAU2 1 NAU CONECT HOBA 1 OBA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAP 1 CAP CONECT HAT1 1 NAT CONECT HAT2 1 NAT CONECT HAR 1 CAR CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HBJ 1 CBJ CONECT HBN 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HOBT 1 OBT CONECT HBM 1 CBM CONECT HOBR 1 OBR CONECT HBL 1 CBL CONECT HOBQ 1 OBQ CONECT HBK 1 CBK CONECT HOBP 1 OBP CONECT H4 1 C4 CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HOCD 1 OCD CONECT HNCC 1 NCC CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HBY 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HBX 1 CBX CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HOCN 1 OCN CONECT HCJ 1 CCJ CONECT HOCO 1 OCO CONECT HCK 1 CCK CONECT HOCR 1 OCR CONECT HCL 1 CCL CONECT HNCS 1 NCS CONECT HCW 1 CCW CONECT HCX 1 CCX CONECT HOCZ 1 OCZ CONECT H11 1 C31 CONECT H32 1 C32 CONECT H41 1 C34 CONECT H42 1 C34 CONECT H43 1 C34 CONECT H51 1 C35 CONECT H52 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C31 END HET M0E 215 HETSYN M0E MOENOMYCIN HETNAM M0E MOENOMYCIN FORMUL M0E C69 H106 N5 O34 P1 RESIDUE M0H 18 CONECT OXT 1 C CONECT O 2 C HO CONECT C 3 OXT O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG OE HD1 HD2 CONECT OE 2 CD HE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 OE END HET M0H 18 HETNAM M0H S-(HYDROXYMETHYL)-L-CYSTEINE FORMUL M0H C4 H9 N1 O3 S1 RESIDUE M0N 32 CONECT O 2 C9 HO CONECT C9 4 O C8 P1 P2 CONECT C8 4 C9 C2 H81 H82 CONECT C2 3 C8 C1 N2 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 C7 CONECT C7 3 N1 C6 N2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 H3 CONECT N2 3 C2 C7 C3 CONECT P1 4 C9 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 HO1 CONECT P2 4 C9 O5 O6 O4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT O4 2 P2 HO4 CONECT HO 1 O CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 xxCONECT HO2 1 O2 xxCONECT HO1 1 O1 xxCONECT HO5 1 O5 xxCONECT HO4 1 O4 END HET M0N 32 HETSYN M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2 HETSYN 2 M0N -A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-HYD HETSYN 3 M0N ROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPH HETSYN 4 M0N OSPHONIC ACID HETNAM M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL) HETNAM 2 M0N BIS(PHOSPHONIC ACID) FORMUL M0N C9 H12 N2 O7 P2 RESIDUE M0T 54 CONECT N1 3 C4 C3 HN1 CONECT N3 2 C16 C18 CONECT C4 3 N1 C5 O1 CONECT C5 3 C4 C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N2 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C20 3 C21 C3 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C4 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C8 C9 C16 CONECT C3 4 N1 C20 C2 H3 CONECT C9 4 N2 C10 H9 H9A CONECT C16 3 N3 C17 N2 CONECT C18 3 N3 C8 C19 CONECT C19 3 C5 C18 H19 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT C10 3 C9 C15 C11 CONECT C13 3 CL1 C12 C14 CONECT C15 3 C10 C14 H15 CONECT CL1 1 C13 CONECT CL2 1 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 CL2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H12 1 C12 END HET M0T 54 HETNAM M0T 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl] HETNAM 2 M0T -1H-benzimidazole-5-carboxamide FORMUL M0T C25 H23 Cl2 N3 O1 RESIDUE M11 51 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 N11 CAV H12 CONECT S17 2 CAV H17 CONECT C25 4 CAV H251 H252 H253 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 2 C1 H20 CONECT O19 1 C1 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C33 4 C32 H331 H332 H333 CONECT CAV 4 C12 S17 C25 HAV CONECT H42 1 O42 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H11 1 N11 CONECT HAV 1 CAV CONECT H17 1 S17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H20 1 O20 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET M11 51 HETNAM M11 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}ca HETNAM 2 M11 rbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine FORMUL M11 C15 H26 N2 O7 S1 RESIDUE M12 38 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT OXT 2 C1 HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET M12 38 HETNAM M12 10-METHYLUNDECANOIC ACID FORMUL M12 C12 H24 O2 RESIDUE M13 48 CONECT O10 2 C12 HO10 CONECT C12 4 O10 C11 H121 H122 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C7 CONECT C7 4 O11 O7 C8 H7 CONECT O7 2 C7 CM CONECT CM 4 O7 HM1 HM2 HM3 CONECT C10 4 C11 O9 C9 H10 CONECT O9 2 C10 HO9 CONECT C9 4 C10 C8 O1 H9 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT O1 2 C9 C1 CONECT C1 4 O1 O6 C2 H1 CONECT O6 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O6 C4 C6 H5 CONECT C6 4 C5 O5 H61 H62 CONECT O5 2 C6 HO5 CONECT HO10 1 O10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H7 1 C7 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H10 1 C10 CONECT HO9 1 O9 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 END HET M13 48 HETSYN M13 MANNOPYRANOSYL-ALPHA1-3 METHYLLMANNOPYRANOSIDE HETNAM M13 METHYL 3-O-ALPHA-D-MANNOPYRANOSYL-BETA-D-ALTROPYRANOSID HETNAM 2 M13 E FORMUL M13 C13 H24 O11 RESIDUE M14 47 CONECT C 3 C1 C5 N CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 CL2 CONECT C6 3 C7 C11 O CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O19 CONECT C11 3 C6 C10 H11 CONECT C12 3 C13 C17 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C27 CONECT C17 3 C12 C16 H17 CONECT CL 1 C12 CONECT O 2 C6 C14 CONECT CL1 1 C8 CONECT O19 2 C10 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 N O22 CONECT N 3 C C21 HN CONECT O22 1 C21 CONECT S 4 C3 N23 O24 O25 CONECT N23 3 S HN23 HN2A CONECT O24 1 S CONECT O25 1 S CONECT CL2 1 C5 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN 1 N CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET M14 47 HETSYN M14 N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-c HETSYN 2 M14 hloro-5-cyanophenoxy)phenoxy]acetamide HETNAM M14 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-ch HETNAM 2 M14 loro-4-sulfamoylphenyl)acetamide FORMUL M14 C21 H14 Cl3 N3 O5 S1 RESIDUE M18 55 CONECT C1 4 C2 C15 H1 H1A CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 4 C3 C5 N1 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 N1 H7 H7A CONECT N1 3 C4 C7 C8 CONECT C8 3 N1 C9 O5 CONECT C9 4 C8 N2 H9 H9A CONECT N2 3 C9 C10 HN2 CONECT C10 3 N2 O3 O4 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 C13 C14 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT O4 1 C10 CONECT O5 1 C8 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET M18 55 HETSYN M18 (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbo HETSYN 2 M18 nylamino-acetyl)-pyrrolidin-2-ylmethyl ester HETNAM M18 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl} HETNAM 2 M18 methyl (3-chlorophenyl)acetate FORMUL M18 C20 H27 Cl1 N2 O5 RESIDUE M1A 19 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 CN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CN1 4 N1 H11 H12 H13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 END HET M1A 19 HETNAM M1A 6-AMINO-1-METHYLPURINE FORMUL M1A C6 H8 N5 1+ RESIDUE M1B 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N17 N20 CONECT C14 3 C6 N15 N16 CONECT N15 2 C14 HN15 CONECT N16 3 C14 H161 H162 CONECT N17 3 C13 C18 HN17 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 N20 C21 CONECT N20 2 C13 C19 CONECT C21 3 C19 C24 H21 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C21 C23 C25 CONECT C25 3 C24 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 HN27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN27 1 N27 END HET M1B 45 HETNAM M1B 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZO HETNAM 2 M1B LE-5-CARBOXIMIDAMIDE FORMUL M1B C21 H18 N6 RESIDUE M1C 36 CONECT C13 4 C12 C11 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C13 C12 N10 H11 CONECT N3 3 C2 HN31 HN32 CONECT C2 4 N3 C1 C4 H2 CONECT C1 4 C2 C9 O8 O14 CONECT C9 4 C1 N10 H91 H92 CONECT N10 3 C11 C9 H10 CONECT O8 2 C1 HO8 CONECT O14 2 C1 H14 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT HO8 1 O8 CONECT H14 1 O14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET M1C 36 HETNAM M1C (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL FORMUL M1C C10 H22 N2 O2 RESIDUE M1G 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C6A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 3 N2 C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 N1 C7A H8A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A END HET M1G 40 HETNAM M1G 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-1 HETNAM 2 M1G 0-ONE-5'-MONOPHOSPHATE FORMUL M1G C13 H14 N5 O7 P1 RESIDUE M1L 66 CONECT C1 4 C6 C8 H11 H12 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C2 C6 C16 CONECT C8 4 C1 N1 H81 H82 CONECT N1 3 C8 C10 C13 CONECT C10 4 C5 N1 H101 H102 CONECT N2 3 C4 C11 HN2 CONECT C11 3 N2 O1 C12 CONECT O1 1 C11 CONECT C12 3 C3 C11 N3 CONECT N3 2 C12 O4 CONECT C13 4 N1 H131 H132 H133 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 S1 CONECT S1 4 C19 N4 O2 O3 CONECT N4 3 S1 C20 C21 CONECT O2 2 S1 HO2 CONECT O3 2 S1 HO3 CONECT C20 4 N4 H201 H202 H203 CONECT C21 4 N4 H211 H212 H213 CONECT O4 2 N3 C22 CONECT C22 4 O4 C23 C25 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 O5 H241 H242 CONECT O5 2 C24 HO5 CONECT C25 3 C22 O6 O7 CONECT O6 2 C25 HO6 CONECT O7 1 C25 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET M1L 66 HETSYN M1L SPD 502, NS 1209 HETNAM M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SU HETNAM 2 M1L LFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYR HETNAM 3 M1L ROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDRO HETNAM 4 M1L XYBUTANOIC ACID FORMUL M1L C24 H30 N4 O7 S1 RESIDUE M1N 64 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C15 HN1 CONECT C15 4 N1 B C22 H15 CONECT B 3 C15 O17 O16 CONECT O17 2 B H17 CONECT O16 2 B H16 CONECT C22 4 C15 C23 H221 H222 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT C4 4 C2 N6 C5 H4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 N9 O8 CONECT N9 3 C7 C14 C10 CONECT C14 4 N9 C13 H141 H142 CONECT C13 4 C14 O12 H131 H132 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 H111 H112 CONECT C10 4 N9 C11 H101 H102 CONECT O8 1 C7 CONECT C5 4 C4 C31 H51 H52 CONECT C31 3 C5 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C40 C32 CONECT C40 3 C33 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C32 H37 CONECT C32 3 C31 C33 C37 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H16 1 O16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 END HET M1N 64 HETSYN M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEU HETSYN 2 M1N CINE BORONIC ACID HETNAM M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHT HETNAM 2 M1N HYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID FORMUL M1N C23 H32 B1 N3 O5 RESIDUE M1P 29 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 P CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET M1P 29 HETNAM M1P ALPHA-D-MANNOSE 1-PHOSPHATE FORMUL M1P C6 H13 O9 P1 RESIDUE M1S 45 CONECT C1 3 C2 O2 O1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O1 2 C1 C18 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT HA 1 O4 END HET M1S 45 HETNAM M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO- HETNAM 2 M1S 2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE FORMUL M1S C18 H21 Cl1 O5 RESIDUE M1T 25 CONECT CAA 4 OAI HAA HAAA HAAB CONECT OAB 1 CAJ CONECT OAC 2 CAK HOAC CONECT OAD 2 CAK HOAD CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAJ HAF HAFA CONECT CAG 4 CAE CAK HAG HAGA CONECT CAH 4 OAI CAJ HAH HAHA CONECT OAI 2 CAA CAH CONECT CAJ 3 OAB CAF CAH CONECT CAK 4 OAC OAD CAG HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK END HET M1T 25 HETNAM M1T 6,6-dihydroxy-1-methoxyhexan-2-one FORMUL M1T C7 H14 O4 RESIDUE M21 41 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O H141 H142 CONECT O 2 C14 H CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H 1 O END HET M21 41 HETNAM M21 (10E,12Z)-tetradeca-10,12-dien-1-ol FORMUL M21 C14 H26 O1 RESIDUE M22 41 CONECT C 3 C1 C5 O CONECT C1 3 C C2 CL2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O12 CONECT C5 3 C C4 H5 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 CL CONECT O 2 C C7 CONECT CL 1 C11 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 3 C13 N C16 CONECT N 2 C14 N15 CONECT N15 3 N C17 HN15 CONECT C16 3 C14 C17 C21 CONECT C17 3 N15 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL2 1 C1 CONECT C23 2 C9 N24 CONECT N24 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET M22 41 HETNAM M22 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy] HETNAM 2 M22 benzonitrile FORMUL M22 C21 H13 Cl2 N3 O2 RESIDUE M23 40 CONECT BR 1 C18 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 BR C17 C19 CONECT C19 3 C14 C18 H19 CONECT O21 2 C15 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET M23 40 HETNAM M23 7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diam HETNAM 2 M23 ine FORMUL M23 C17 H17 Br1 N4 O1 RESIDUE M24 64 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C24 3 O25 C26 O2P CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT O2P 2 P C24 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 C32 CONECT C31 3 C26 C30 H31 CONECT C32 3 C30 N33 N36 CONECT N33 2 C32 O34 CONECT O34 2 N33 C35 CONECT C35 3 O34 N36 C37 CONECT N36 2 C32 C35 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 F43 CONECT F43 1 C42 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H31 1 C31 CONECT H38 1 C38 CONECT H39 1 C39 xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET M24 64 HETNAM M24 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl HETNAM 2 M24 ]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine FORMUL M24 C25 H21 F1 N7 O9 P1 RESIDUE M25 30 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 O3 CONECT C10 4 C9 H101 H102 H103 CONECT O3 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET M25 30 HETNAM M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE FORMUL M25 C10 H14 N2 O3 S1 RESIDUE M27 20 CONECT O1 2 MO1 H1 CONECT O7 2 MO1 H7 CONECT O2 2 MO1 MO2 CONECT O4 2 MO2 H4 CONECT O6 2 MO1 H6 CONECT O8 2 MO2 H8 CONECT O3 2 MO2 H3 CONECT O5 2 MO1 MO2 CONECT O10 2 MO2 H10 CONECT O9 2 MO1 H9 CONECT H3 1 O3 CONECT H6 1 O6 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H4 1 O4 CONECT H1 1 O1 CONECT H9 1 O9 CONECT H10 1 O10 END HET M27 20 HETNAM M27 Cyclodimolybdoxan-2,2,2,2,4,4,4,4-octol FORMUL M27 H8 Mo2 O10 RESIDUE M28 26 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N3 CONECT O1 1 S CONECT O2 1 S CONECT N3 3 S HN31 HN32 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO5 1 O5 END HET M28 26 HETSYN M28 P-CARBOXYETHYLBENZENESULFONAMIDE HETNAM M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID FORMUL M28 C9 H11 N1 O4 S1 RESIDUE M29 32 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S HN1 HN2 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 2 C9 C10 CONECT O4 1 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET M29 32 HETSYN M29 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER HETNAM M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE FORMUL M29 C11 H15 N1 O4 S1 RESIDUE M2C 31 CONECT OA 2 C7 HOA CONECT C7 4 OA O8 C9 C1 CONECT O8 2 C7 HO8 CONECT C9 4 C7 C11 N10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 S13 H121 H122 CONECT S13 2 C12 C14 CONECT C14 4 S13 H141 H142 H143 CONECT N10 3 C9 H101 H102 CONECT C1 3 C7 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT HOA 1 OA CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET M2C 31 HETNAM M2C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1, HETNAM 2 M2C 1-DIOL FORMUL M2C C10 H16 N2 O2 S1 RESIDUE M2F 37 CONECT O1B 1 N1B CONECT N1B 3 O1B O2B C6B CONECT O2B 1 N1B CONECT C6B 3 N1B C1A C5B CONECT C1A 3 C6B C2B H1A CONECT C2B 3 C1A N1C C3B CONECT N1C 3 C2B O3C O2C CONECT O3C 1 N1C CONECT O2C 1 N1C CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B O1 CONECT O1 2 C5B C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H1A 1 C1A CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET M2F 37 HETNAM M2F 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSI HETNAM 2 M2F DE FORMUL M2F C12 H13 F1 N2 O9 RESIDUE M2G 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM1 CM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM1 4 N2 HM11 HM12 HM13 CONECT CM2 4 N2 HM21 HM22 HM23 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET M2G 44 HETNAM M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL M2G C12 H18 N5 O8 P1 RESIDUE M2L 28 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB CD CONECT CD 4 SG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE CM1 CM2 CONECT CM1 4 NZ HM1 HM1A HM1B CONECT CM2 4 NZ HM2 HM2A HM2B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HOXT 1 OXT END HET M2L 28 HETNAM M2L (2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic HETNAM 2 M2L acid FORMUL M2L C7 H16 N2 O2 S1 RESIDUE M2M 23 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET M2M 23 HETNAM M2M 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE FORMUL M2M C6 H14 O3 RESIDUE M2P 36 CONECT C1 4 C2 O1 H11A H12 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H61 H62A CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C1 C3 O2 H2 CONECT O12 1 P1 CONECT P1 4 O12 O13 O11 O1 CONECT O13 2 P1 H13 CONECT O11 2 P1 H11 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P6 CONECT P6 4 O6 O62 O63 O61 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT O61 1 P6 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 xxCONECT H13 1 O13 xxCONECT H11 1 O11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 xxCONECT H62 1 O62 xxCONECT H63 1 O63 END HET M2P 36 HETSYN M2P 1,6-DI-O-PHOSPHONO-D-MANNITOL HETNAM M2P D-MANNITOL-1,6-DIPHOSPHATE FORMUL M2P C6 H16 O12 P2 RESIDUE M2S 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 4 CB SD HG2 HG3 CONECT SD 3 CG OE CE CONECT OE 1 SD CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET M2S 27 HETSYN M2S 3,3-dimethyl-methionine sulfoxide HETNAM M2S 3-{[(R)-methylsulfinyl]methyl}-L-valine FORMUL M2S C7 H15 N1 O3 S1 RESIDUE M2T 40 CONECT CG 4 SD HG HGA HGB CONECT SD 4 CG CE C5' HSD CONECT CE 4 SD HE HEA HEB CONECT C5' 4 SD C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HSD 1 SD END HET M2T 40 HETNAM M2T 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine FORMUL M2T C12 H19 N5 O3 S1 RESIDUE M2W 50 CONECT C8 3 O27 C9 N7 CONECT O27 1 C8 CONECT O22 1 C20 CONECT C9 4 C8 C10 H91C H92C CONECT C20 3 O22 C16 O21 CONECT C16 4 C20 C13 N19 H16 CONECT C13 4 C16 C10 H131 H132 CONECT C10 4 C9 C13 H101 H102 CONECT N19 3 C16 H191 H192 CONECT O21 2 C20 H21 CONECT N7 3 C8 C3 H7 CONECT C3 4 N7 C1 C35 H3 CONECT C1 3 C3 O6 N2 CONECT O6 1 C1 CONECT C35 4 C3 S37 H351 H352 CONECT S37 2 C35 H37 CONECT N2 3 C1 C4 H2 CONECT C4 4 N2 C23 C5 H4 CONECT C23 3 C4 O25 O26 CONECT O25 2 C23 H25 CONECT C5 4 C4 O41 C46 H5 CONECT O41 2 C5 C42 CONECT C46 4 C5 H461 H462 H463 CONECT C42 4 O41 H421 H422 H423 CONECT O26 1 C23 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H21 1 O21 CONECT H7 1 N7 CONECT H3 1 C3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 S37 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H25 1 O25 END HET M2W 50 HETNAM M2W DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THR HETNAM 2 M2W EONINE FORMUL M2W C14 H25 N3 O7 S1 RESIDUE M30 26 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N HA1 HA2 CONECT N 3 CA C3 H2 CONECT C3 4 N C4 C8 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C3 C7 H13 H14 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 N CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT HXT 1 OXT END HET M30 26 HETSYN M30 (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl HETSYN 2 M30 ]benzyl}pyrrolidine-2-carboxamide HETNAM M30 N-cyclohexylglycine FORMUL M30 C8 H15 N1 O2 RESIDUE M31 59 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C30 H2 CONECT C30 3 C2 C4 H30 CONECT C4 3 C30 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 N32 H26 H26A CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL3 C31 CONECT CL3 1 C29 CONECT C31 3 C24 C29 H31 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H30 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 END HET M31 59 HETNAM M31 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chloroben HETNAM 2 M31 zyl]-L-prolinamide FORMUL M31 C22 H27 Cl1 N4 O4 S1 RESIDUE M32 62 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C30 H2 CONECT C30 3 C2 C4 H30 CONECT C4 3 C30 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C33 C11 H10 CONECT C33 4 C10 H33 H33A H33B CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 N32 H26 H26A CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL3 C31 CONECT CL3 1 C29 CONECT C31 3 C24 C29 H31 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H30 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 END HET M32 62 HETNAM M32 N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chloro HETNAM 2 M32 benzyl]-L-prolinamide FORMUL M32 C23 H29 Cl1 N4 O4 S1 RESIDUE M33 44 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT C3B 4 PB H3B1 H3B2 H3B3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HO2B 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B xxCONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET M33 44 HETNAM M33 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}ph HETNAM 2 M33 osphoryl]adenosine FORMUL M33 C11 H17 N5 O9 P2 RESIDUE M34 71 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O7 O19 N9 CONECT C4 3 C7 C5 C34 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C34 H2 CONECT C34 3 C4 C2 H34 CONECT O7 1 S8 CONECT O19 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C20 C11 H10 CONECT C20 4 C10 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT C11 3 C10 O24 N12 CONECT O24 1 C11 CONECT N12 3 C11 C13 C25 CONECT C13 4 N12 C14 C27 H13 CONECT C14 3 C13 O28 N15 CONECT O28 1 C14 CONECT C27 4 C13 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 N12 C26 H25 H25A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C29 C30 CONECT C29 3 C17 C35 C33 CONECT C35 4 C29 N36 H35 H35A CONECT N36 3 C35 HN36 HN3A CONECT C33 3 C29 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 CL28 C30 CONECT CL28 1 C31 CONECT C30 3 C17 C31 H30 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H34 1 C34 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H30 1 C30 END HET M34 71 HETNAM M34 N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chloro HETNAM 2 M34 benzyl]-L-prolinamide FORMUL M34 C26 H35 Cl1 N4 O4 S1 RESIDUE M35 57 CONECT C1 3 C2 C6 H1 CONECT F1 1 C11 CONECT N1 3 C4 N6 C13 CONECT S1 4 O4 O5 C9 C21 CONECT C2 3 C1 C3 H2 CONECT F2 1 C11 CONECT C3 3 C2 C4 H3 CONECT F3 1 C11 CONECT N3 3 C20 HN3 HN3A CONECT O3 1 C8 CONECT C4 3 N1 C3 C5 CONECT F4 1 C44 CONECT O4 1 S1 CONECT C5 3 C4 C6 H5 CONECT N5 3 C7 C8 HN5 CONECT O5 1 S1 CONECT C6 3 C1 C5 C20 CONECT N6 2 N1 C10 CONECT C7 3 N5 C22 C44 CONECT C8 3 O3 N5 C13 CONECT C9 4 S1 H9 H9A H9B CONECT C10 3 N6 C11 C12 CONECT C11 4 F1 F2 F3 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 N1 C8 C12 CONECT C14 3 C16 C44 H14 CONECT C15 3 C17 C23 H15 CONECT C16 3 C14 C17 C18 CONECT C17 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C20 4 N3 C6 H20 H20A CONECT C21 3 S1 C17 C24 CONECT C22 3 C7 C18 H22 CONECT C23 3 C15 C26 H23 CONECT C24 3 C21 C26 H24 CONECT C26 3 C23 C24 H26 CONECT C44 3 F4 C7 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET M35 57 HETNAM M35 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfony HETNAM 2 M35 l)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carb HETNAM 3 M35 oxamide FORMUL M35 C25 H20 F4 N4 O3 S1 RESIDUE M37 56 CONECT C1 3 C2 C6 H1 CONECT F1 1 C11 CONECT N1 3 C4 N6 C13 CONECT S1 4 N2 O4 O5 C21 CONECT C2 3 C1 C3 H2 CONECT F2 1 C11 CONECT N2 3 S1 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT F3 1 C11 CONECT N3 3 C9 HN3 H181 CONECT O3 1 C8 CONECT C4 3 N1 C3 C5 CONECT F4 1 C44 CONECT O4 1 S1 CONECT C5 3 C4 C6 C9 CONECT N5 3 C7 C8 HN5 CONECT O5 1 S1 CONECT C6 3 C1 C5 H6 CONECT N6 2 N1 C10 CONECT C7 3 N5 C22 C44 CONECT C8 3 O3 N5 C13 CONECT C9 4 N3 C5 H9 H19 CONECT C10 3 N6 C11 C12 CONECT C11 4 F1 F2 F3 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 N1 C8 C12 CONECT C14 3 C16 C44 H14 CONECT C15 3 C17 C23 H15 CONECT C16 3 C14 C17 C18 CONECT C17 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C21 3 S1 C17 C24 CONECT C22 3 C7 C18 H22 CONECT C23 3 C15 C26 H23 CONECT C24 3 C21 C26 H24 CONECT C26 3 C23 C24 H26 CONECT C44 3 F4 C7 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H181 1 N3 CONECT H19 1 C9 END HET M37 56 HETNAM M37 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphe HETNAM 2 M37 nyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide FORMUL M37 C24 H19 F4 N5 O3 S1 RESIDUE M38 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N10 C13 CONECT C9 3 C5 N10 O21 CONECT N10 3 C8 C9 C22 CONECT C11 3 C7 C12 O18 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 C17 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 2 C24 HO1 CONECT O20 1 C24 CONECT O21 1 C9 CONECT C22 4 N10 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C24 3 O19 O20 C25 CONECT C25 4 C23 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO1 1 O19 END HET M38 40 HETNAM M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUT HETNAM 2 M38 ANOATE FORMUL M38 C20 H15 N1 O4 RESIDUE M3C 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C10 C3 H2 CONECT C10 4 C2 C11 H101 H102 CONECT C11 4 C10 S12 H111 H112 CONECT S12 2 C11 C13 CONECT C13 4 S12 H131 H132 H133 CONECT C3 4 C2 O4 O15 C5 CONECT O4 2 C3 HO4 CONECT O15 2 C3 H15 CONECT C5 3 C3 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 S9 H8 CONECT S9 2 C5 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 CONECT H15 1 O15 CONECT H7 1 C7 CONECT H8 1 C8 END HET M3C 28 HETNAM M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUT HETNAM 2 M3C ANE-1,1-DIOL FORMUL M3C C8 H14 N2 O2 S2 RESIDUE M3F 29 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 1 CAO CONECT FAC 1 CAT CONECT FAD 1 CAT CONECT FAE 1 CAT CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAM CAN HAJ CONECT NAK 2 CAN CAQ CONECT NAL 3 CAO CAQ HNAL CONECT CAM 3 CAA CAJ CAS CONECT CAN 3 CAJ NAK CAT CONECT CAO 3 OAB NAL CAP CONECT CAP 3 CAH CAO CAR CONECT CAQ 3 NAK NAL CAS CONECT CAR 3 CAI CAP CAS CONECT CAS 3 CAM CAQ CAR CONECT CAT 4 FAC FAD FAE CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAL 1 NAL END HET M3F 29 HETNAM M3F 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6 HETNAM 2 M3F (5H)-one FORMUL M3F C14 H9 F3 N2 O1 RESIDUE M3I 13 CONECT CAA 4 CAG HAA HAAA HAAB CONECT NAB 3 CAF HNAB HNAA CONECT CAC 3 CAF CAG HAC CONECT NAD 2 OAE CAF CONECT OAE 2 NAD CAG CONECT CAF 3 NAB CAC NAD CONECT CAG 3 CAA CAC OAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC END HET M3I 13 HETNAM M3I 5-methyl-1,2-oxazol-3-amine FORMUL M3I C4 H6 N2 O1 RESIDUE M3K 43 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 I23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F24 CONECT N07 3 C01 C08 H07 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 O1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F26 CONECT C13 3 C08 C12 H13 CONECT C14 3 C09 N15 O16 CONECT N15 3 C14 H151 H152 CONECT O16 1 C14 CONECT C18 4 C19 C15 H181 H182 CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 O22 H201 H202 CONECT O21 2 C19 H21 CONECT O22 2 C20 H22 CONECT I23 1 C04 CONECT C15 4 C18 O1 HA1 HB2 CONECT F24 1 C06 CONECT F26 1 C12 CONECT O1 2 C10 C15 CONECT H02 1 C02 CONECT H07 1 N07 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT HA1 1 C15 CONECT HB2 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 CONECT H22 1 O22 END HET M3K 43 HETNAM M3K 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4- HETNAM 2 M3K iodophenyl)amino]benzamide FORMUL M3K C17 H17 F2 I1 N2 O4 RESIDUE M3L 34 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE CM1 CM2 CM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CM1 4 NZ HM11 HM12 HM13 CONECT CM2 4 NZ HM21 HM22 HM23 CONECT CM3 4 NZ HM31 HM32 HM33 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET M3L 34 HETNAM M3L N-TRIMETHYLLYSINE FORMUL M3L C9 H21 N2 O2 1+ RESIDUE M3M 45 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET M3M 45 HETNAM M3M 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose FORMUL M3M C12 H22 O11 RESIDUE M3P 19 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 O2 O3 CONECT C3 3 C4 C O4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C3 H HA HB CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 1 C2 CONECT O4 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO1 1 O1 CONECT HO2 1 O2 END HET M3P 19 HETNAM M3P (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid FORMUL M3P C7 H8 O4 RESIDUE M3R 33 CONECT CP 4 P HP HPA HPB CONECT P 4 CP OPA OPB N CONECT OPA 2 P HOPA CONECT OPB 1 P CONECT N 3 P CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH21 CONECT NH1 3 CZ HH12 HH11 CONECT O 1 C CONECT HP 1 CP CONECT HPA 1 CP CONECT HPB 1 CP xxCONECT HOPA 1 OPA CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH21 1 NH2 CONECT HH12 1 NH1 CONECT HH11 1 NH1 END HET M3R 33 HETSYN M3R (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)am HETSYN 2 M3R ino]pentanoic acid HETNAM M3R Methyl phosphonated L-Arginine FORMUL M3R C7 H17 N4 O4 P1 RESIDUE M3S 24 CONECT O12 1 C11 CONECT C11 3 O12 O1 C13 CONECT O1 2 C11 C2 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C1 C6 CONECT C1 4 C7 H1 H1A H1B CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C8 CONECT C8 3 C3 O10 O9 CONECT O10 2 C8 HO10 CONECT O9 1 C8 CONECT C13 4 C11 H13 H13A H13B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO10 1 O10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET M3S 24 HETNAM M3S 2-(acetyloxy)-3-methylbenzoic acid FORMUL M3S C10 H10 O4 RESIDUE M41 68 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O12 O13 N9 CONECT C4 3 C7 C5 C33 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C33 H2 CONECT C33 3 C4 C2 H33 CONECT O12 1 S8 CONECT O13 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C14 C11 H10 CONECT C14 4 C10 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C11 3 C10 O22 N17 CONECT O22 1 C11 CONECT N17 3 C11 C18 C21 CONECT C18 4 N17 C23 C19 H18 CONECT C23 3 C18 O32 N24 CONECT O32 1 C23 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N17 C20 H21 H21A CONECT N24 3 C23 C25 HN24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C34 C28 CONECT C34 4 C27 N35 H34 H34A CONECT N35 3 C34 HN35 HN3A CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CL3 C31 CONECT CL3 1 C30 CONECT C31 3 C26 C30 H31 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H33 1 C33 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 END HET M41 68 HETNAM M41 N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorob HETNAM 2 M41 enzyl]-L-prolinamide FORMUL M41 C25 H33 Cl1 N4 O4 S1 RESIDUE M42 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C5 C12 CONECT C12 4 O11 O13 H12 H12A CONECT O13 2 C4 C12 CONECT C14 4 C7 H14 H14A H14B CONECT O15 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET M42 24 HETNAM M42 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one FORMUL M42 C11 H9 N1 O3 RESIDUE M43 117 CONECT NI 4 N09 N13 N17 N21 CONECT O01 2 C02 H49 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H04 H04A CONECT C05 4 C04 C06 C22 H05 CONECT C06 4 C05 C07 N21 H06 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 N09 C58 CONECT N09 3 NI C08 C10 CONECT C10 4 N09 C11 C52 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 C46 N51 CONECT N13 3 NI C12 C14 CONECT C14 3 N13 C15 C40 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C35 CONECT N17 3 NI C16 C18 CONECT C18 3 N17 C19 C29 CONECT C19 3 C18 C20 C27 CONECT C20 3 C19 N21 C22 CONECT N21 3 NI C06 C20 CONECT C22 4 C05 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 S25 C27 H24 CONECT S25 2 C24 C26 CONECT C26 4 S25 H26 H26A H26B CONECT C27 3 C19 C24 O28 CONECT O28 1 C27 CONECT C29 4 C18 C30 C35 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 H50 CONECT O34 1 C32 CONECT C35 4 C16 C29 C36 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 O38 O39 CONECT O38 1 C37 CONECT O39 2 C37 H51 CONECT C40 4 C14 C41 C46 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 H521 CONECT C46 4 C12 C40 C47 C48 CONECT C47 4 C46 H47 H47A H47B CONECT C48 4 C46 C49 H48 H48A CONECT C49 3 C48 O50 N51 CONECT O50 1 C49 CONECT N51 3 C12 C49 HN51 CONECT C52 4 C10 C53 C58 H52 CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 3 C54 O56 O57 CONECT O56 1 C55 CONECT O57 2 C55 H531 CONECT C58 4 C08 C52 C59 C60 CONECT C59 4 C58 H59 H59A H59B CONECT C60 4 C58 C61 H60 H60A CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 HN62 HN6A CONECT O63 1 C61 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN51 1 N51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H49 1 O01 CONECT H50 1 O33 CONECT H51 1 O39 CONECT H521 1 O45 CONECT H531 1 O57 END HET M43 117 HETNAM M43 (17[2]S)-17[2]-methylthio-coenzyme F43 FORMUL M43 C43 H53 N6 Ni1 O13 S1 1+ RESIDUE M44 28 CONECT P 4 N1 O1 N2 O2 CONECT C1 4 N1 C2 C3 H1 CONECT N1 3 P C1 HN1 CONECT O1 2 P HO1 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 P C4 HN2 CONECT O2 1 P CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 N2 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT H1 1 C1 CONECT HN1 1 N1 xxCONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET M44 28 HETNAM M44 N,N'-bis(1-methylethyl)phosphorodiamidic acid FORMUL M44 C6 H17 N2 O2 P1 RESIDUE M49 37 CONECT O12 1 C11 CONECT C11 3 O12 C20 N10 CONECT C20 4 C11 H1 H2 H3 CONECT N10 3 C11 C6 H4 CONECT C6 3 N10 C1 C5 CONECT C1 3 C6 C2 H5 CONECT C2 3 C1 C3 C7 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C2 C4 N9 CONECT N9 3 C3 C8 H8 CONECT C8 3 N9 O13 C7 CONECT O13 1 C8 CONECT C7 4 C2 C8 C14 H9 CONECT C14 4 C7 C15 H10 H11 CONECT C15 4 C14 N16 H12 H13 CONECT N16 3 C15 C17 H14 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H15 H16 H17 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 N10 CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 N9 CONECT H9 1 C7 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 N16 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 END HET M49 37 HETNAM M49 N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-i HETNAM 2 M49 ndol-5-yl}acetamide FORMUL M49 C14 H17 N3 O3 RESIDUE M4A 22 CONECT CAA 4 CAI HAA HAAA HAAB CONECT NAB 3 CAJ HNAB HNAA CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAK HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAI CAJ HAG CONECT NAH 2 CAI CAK CONECT CAI 3 CAA CAG NAH CONECT CAJ 3 NAB CAG CAL CONECT CAK 3 CAE NAH CAL CONECT CAL 3 CAF CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET M4A 22 HETNAM M4A 2-methylquinolin-4-amine FORMUL M4A C10 H10 N2 RESIDUE M4C 41 CONECT P1 4 O5 O6 O7 O8 CONECT N1 3 C1 C5 C6 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT C2 4 O2 H14 H15 H16 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C4 CONECT N3 3 C3 C7 HN4 CONECT C4 3 C3 C5 H5 CONECT C5 3 N1 C4 H6 CONECT C6 4 N1 C8 O4 H1' CONECT C7 4 N3 H10 H10A H10B CONECT C8 4 C6 O2 C9 H2' CONECT O2 2 C2 C8 CONECT C9 4 C8 O3 C10 H3' CONECT O3 2 C9 HO3' CONECT C10 4 C9 O4 C11 H4' CONECT O4 2 C6 C10 CONECT C11 4 C10 O5 H5' H5'A CONECT O5 2 P1 C11 CONECT O6 1 P1 CONECT O7 2 P1 H17 CONECT HN4 1 N3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H1' 1 C6 CONECT H10 1 C7 CONECT H10A 1 C7 CONECT H10B 1 C7 CONECT H2' 1 C8 CONECT H3' 1 C9 CONECT HO3' 1 O3 CONECT H4' 1 C10 CONECT H5' 1 C11 CONECT H5'A 1 C11 CONECT O8 2 P1 H18 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C2 xxCONECT H17 1 O7 xxCONECT H18 1 O8 END HET M4C 41 HETNAM M4C N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate) FORMUL M4C C11 H18 N3 O8 P1 RESIDUE M4M 47 CONECT C1 3 C2 C6 C20 CONECT N1 3 C9 HN1 HN1A CONECT O1 1 C7 CONECT S1 4 O2 O3 O4 C10 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 C13 HN2 CONECT O2 1 S1 CONECT S2 4 N3 O6 O8 C16 CONECT C3 3 C2 C4 H3 CONECT N3 3 S2 HN3 HN3A CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT O4 2 S1 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT O6 1 S2 CONECT C7 3 O1 C6 C8 CONECT O7 1 C20 CONECT C8 3 C7 C9 C19 CONECT O8 1 S2 CONECT C9 3 N1 C8 C10 CONECT C10 3 S1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N2 C11 C19 CONECT C13 3 N2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C8 C12 C20 CONECT C20 3 C1 O7 C19 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO4 1 O4 END HET M4M 47 HETSYN M4M 1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2- HETSYN 2 M4M sulfonic acid HETNAM M4M 1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-di HETNAM 2 M4M hydroanthracene-2-sulfonic acid FORMUL M4M C20 H15 N3 O7 S2 RESIDUE M4O 167 CONECT OAG 2 CAG C9H CONECT CAG 4 OAG CBG CCG HAG CONECT CBG 3 CAG OBG OCG CONECT OBG 1 CBG CONECT OCG 2 CBG HOCG CONECT CCG 4 CAG ODG HCG HCGA CONECT ODG 2 CCG PAG CONECT PAG 4 ODG OEG OFG OGG CONECT OEG 2 PAG HOEG CONECT OFG 1 PAG CONECT OGG 2 PAG C1F CONECT C1F 4 OGG O1F C2F H1F CONECT O1F 2 C1F C5F CONECT C5F 4 O1F C6F C4F H5F CONECT C6F 3 C5F O6F N6F CONECT O6F 1 C6F CONECT N6F 3 C6F HN6F HN6A CONECT C4F 4 C5F O4F CAF C3F CONECT O4F 2 C4F HO4F CONECT CAF 4 C4F HAF HAFA HAFB CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F CBF CONECT CBF 3 O3F OAF NAF CONECT OAF 1 CBF CONECT NAF 3 CBF HNAF HNAA CONECT C2F 4 C1F C3F O1 H2F CONECT O1 2 C2F C1E CONECT C1E 4 O1 C2E O1E H1E CONECT C2E 4 C1E C3E N2E H2E CONECT C3E 4 C2E O2E C4E H3E CONECT O2E 2 C3E HO2E CONECT N2E 3 C2E CAE HN2E CONECT CAE 3 N2E CBE OBE CONECT CBE 4 CAE HBE HBEA HBEB CONECT OBE 1 CAE CONECT O1E 2 C1E C5E CONECT C5E 4 O1E C6E C4E H5E CONECT C6E 4 C5E O2 H6E H6EA CONECT O2 2 C6E C1D CONECT C4E 4 C3E C5E O3 H4E CONECT O3 2 C4E C1C CONECT C1D 4 O2 O1D C2D H1D CONECT O1D 2 C1D C5D CONECT C5D 4 O1D C6D C4D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D HO4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C1D C3D O2D H2D CONECT O2D 2 C2D HO2D CONECT C1C 4 O3 C2C O1C H1C CONECT C2C 4 C1C C3C N2C H2C CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT N2C 3 C2C CAC HN2C CONECT CAC 3 N2C CBC O2C CONECT CBC 4 CAC HBC HBCA HBCB CONECT O2C 1 CAC CONECT O1C 2 C1C C5C CONECT C5C 4 O1C C6C C4C H5C CONECT C6C 4 C5C H6C H6CA H6CB CONECT C4C 4 C3C C5C O4 H4C CONECT O4 2 C4C C1B CONECT C1B 4 O4 O1B C2B H1B CONECT O1B 2 C1B C5B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5B 4 O1B C4B C6B H5B CONECT C6B 3 C5B O6B N1A CONECT O6B 1 C6B CONECT N1A 3 C6B HN1A HN1B CONECT C1H 3 C2H C9H H1H CONECT C2H 3 C1H C8H CAH CONECT C3H 3 C4H C5H C7H CONECT C4H 3 C3H C6H H4H CONECT C5H 4 C3H H5H H5HA H5HB CONECT C6H 4 C4H C8H H6H H6HA CONECT C7H 4 C3H H7H H7HA H7HB CONECT C8H 4 C2H C6H H8H H8HA CONECT C9H 4 OAG C1H H9H H9HA CONECT CAH 4 C2H HAH HAHA HAHB CONECT HAG 1 CAG CONECT HOCG 1 OCG CONECT HCG 1 CCG CONECT HCGA 1 CCG xxCONECT HOEG 1 OEG CONECT H1F 1 C1F CONECT H5F 1 C5F CONECT HN6F 1 N6F CONECT HN6A 1 N6F CONECT HO4F 1 O4F CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT H3F 1 C3F CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT H2F 1 C2F CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT HO2E 1 O2E CONECT HN2E 1 N2E CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT H5E 1 C5E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H4E 1 C4E CONECT H1D 1 C1D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT HN2C 1 N2C CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6CB 1 C6C CONECT H4C 1 C4C CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5B 1 C5B CONECT HN1A 1 N1A CONECT HN1B 1 N1A CONECT H1H 1 C1H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H5HA 1 C5H CONECT H5HB 1 C5H CONECT H6H 1 C6H CONECT H6HA 1 C6H CONECT H7H 1 C7H CONECT H7HA 1 C7H CONECT H7HB 1 C7H CONECT H8H 1 C8H CONECT H8HA 1 C8H CONECT H9H 1 C9H CONECT H9HA 1 C9H CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH END HET M4O 167 HETSYN M4O Neryl Moenomycin A HETNAM M4O (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3- HETNAM 2 M4O (acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[ HETNAM 3 M4O (2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro HETNAM 4 M4O -2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyr HETNAM 5 M4O an-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trih HETNAM 6 M4O ydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}me HETNAM 7 M4O thyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carba HETNAM 8 M4O moyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy HETNAM 9 M4O }(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6 HETNAM 10 M4O -dien-1-yl]oxy}propanoic acid FORMUL M4O C49 H80 N5 O32 P1 RESIDUE M4S 21 CONECT C1 3 C2 C5 H1 CONECT N1 3 S1 HN1 HN1A CONECT O1 2 C3 C6 CONECT S1 4 N1 O2 O3 C5 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 O1 C2 C4 CONECT O3 1 S1 CONECT C4 3 C3 C7 H4 CONECT C5 3 C1 S1 C7 CONECT C6 4 O1 H6 H6A H6B CONECT C7 3 C4 C5 H7 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 END HET M4S 21 HETNAM M4S 4-methoxybenzenesulfonamide FORMUL M4S C7 H9 N1 O3 S1 RESIDUE M4Z 69 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H24 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C10 4 C24 H101 H102 H103 CONECT C29 3 C28 O30 N3 CONECT O30 1 C29 CONECT C24 4 C10 N3 H241 H242 CONECT N3 3 C29 C24 H3 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H12 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H3 1 N3 END HET M4Z 69 HETNAM M4Z (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh HETNAM 2 M4Z exyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]eth HETNAM 3 M4Z anoyl]azetidine-2-carboxamide FORMUL M4Z C24 H36 N6 O3 RESIDUE M51 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C6 CONECT C5 3 C1 N4 N13 CONECT C6 3 N4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C2 H12 H12A H12B CONECT N13 3 C5 C14 C18 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 N13 C17 H18 H18A CONECT C19 4 N16 C20 C23 H19 CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 C24 H22 CONECT C23 4 C19 C22 H23 H23A CONECT C24 3 C22 N25 O30 CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 S28 H27 H27A CONECT S28 2 C27 C29 CONECT C29 4 N25 S28 H29 H29A CONECT O30 1 C24 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 END HET M51 60 HETNAM M51 {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pipera HETNAM 2 M51 zin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanon HETNAM 3 M51 e FORMUL M51 C22 H30 N6 O1 S1 RESIDUE M52 42 CONECT C10 4 N01 C01 H10 H10A CONECT C13 3 C12 N03 H13 CONECT C15 3 N03 N04 C11 CONECT BR 1 C12 CONECT C12 3 C13 BR C14 CONECT C14 3 C12 C11 H14 CONECT N03 2 C13 C15 CONECT N04 3 C15 HN04 HN0A CONECT C11 3 C15 C14 S01 CONECT S01 4 C11 O04 O03 N01 CONECT O04 1 S01 CONECT C09 4 N01 H09 H09A H09B CONECT O03 1 S01 CONECT N01 3 C10 S01 C09 CONECT C01 3 C10 O01 N02 CONECT O01 1 C01 CONECT N02 3 C01 C02 HN02 CONECT C02 3 N02 C04 C05 CONECT C04 3 C02 C03 H04 CONECT C05 3 C02 C07 H05 CONECT C07 3 C05 C08 H07 CONECT C08 3 C07 C03 O02 CONECT C03 3 C04 C08 H03 CONECT O02 2 C08 C06 CONECT C06 4 O02 H06 H06A H06B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT HN02 1 N02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H06B 1 C06 END HET M52 42 HETNAM M52 N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-metho HETNAM 2 M52 xyphenyl)-N~2~-methylglycinamide FORMUL M52 C15 H17 Br1 N4 O4 S1 RESIDUE M54 53 CONECT C 3 C1 C3 C13 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C9 H7 CONECT C8 3 C4 C9 C12 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 N H11 CONECT N 3 C11 C12 HN CONECT C12 3 C8 N O CONECT O 1 C12 CONECT C13 3 C C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 N16 HN15 CONECT N16 2 N15 C17 CONECT C17 3 C13 N16 H17 CONECT C18 4 C6 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C10 C23 C27 CONECT C23 3 C22 C26 H23 CONECT C24 3 C25 C26 H24 CONECT C25 3 C24 C27 O28 CONECT C26 3 C23 C24 H26 CONECT C27 3 C22 C25 H27 CONECT O28 2 C25 HO28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN 1 N CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO28 1 O28 END HET M54 53 HETNAM M54 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-y HETNAM 2 M54 l)benzo[h]isoquinolin-1(2H)-one FORMUL M54 C25 H22 N4 O2 RESIDUE M5G 162 CONECT O71 1 C71 CONECT C71 3 O71 C81 N21 CONECT C81 4 C71 H81 H81A H81B CONECT N21 3 C71 C21 HN21 CONECT C21 4 N21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C11 4 C21 O11 O51 H11 CONECT O11 2 C11 HO11 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C41 4 C31 C51 O12 H41 CONECT O12 2 C41 C12 CONECT C12 4 O12 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O13 C42 H32 CONECT O13 2 C32 C13 CONECT C13 4 O13 O53 C23 H13 CONECT O53 2 C13 C53 CONECT C53 4 O53 C63 C43 H53 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C13 C33 O14 H23 CONECT O14 2 C23 C14 CONECT C14 4 O14 O54 C24 H14 CONECT O54 2 C14 C54 CONECT C54 4 O54 C64 C44 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT C44 4 C54 O44 C34 H44 CONECT O44 2 C44 HO44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C14 C34 N24 H24 CONECT N24 3 C24 C74 HN24 CONECT C74 3 N24 O74 C84 CONECT O74 1 C74 CONECT C84 4 C74 H84 H84A H84B CONECT O52 2 C12 C52 CONECT C52 4 O52 C42 C62 H52 CONECT C42 4 C32 C52 O42 H42 CONECT O42 2 C42 HO42 CONECT C62 4 C52 O15 H62 H62A CONECT O15 2 C62 C15 CONECT C15 4 O15 C25 O55 H15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O16 C45 H35 CONECT O16 2 C35 C16 CONECT C16 4 O16 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 O46 C56 H46 CONECT O46 2 C46 HO46 CONECT C56 4 C46 C66 O56 H56 CONECT C66 4 C56 O66 H66 H66A CONECT O66 2 C66 HO66 CONECT O56 2 C16 C56 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O17 H65 H65A CONECT O17 2 C65 C17 CONECT C17 4 O17 C27 O57 H17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C47 HO47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H67 H67A CONECT O67 2 C67 HO67 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 CONECT HN21 1 N21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H41 1 C41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT H13 1 C13 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H84B 1 C84 CONECT H52 1 C52 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT HO46 1 O46 CONECT H56 1 C56 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT HO66 1 O66 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT HO47 1 O47 CONECT H57 1 C57 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT HO67 1 O67 END HET M5G 162 HETNAM M5G 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-al HETNAM 2 M5G pha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1- HETNAM 3 M5G >3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyrano HETNAM 4 M5G syl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino HETNAM 5 M5G )-2-deoxy-alpha-D-glucopyranose FORMUL M5G C46 H78 N2 O36 RESIDUE M5M 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT N2' 3 C6' C2' HN'2 CONECT C6' 3 N2' C7' O8' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT O8' 1 C6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 N2' C1' C3' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HN'2 1 N2' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET M5M 41 HETNAM M5M 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE FORMUL M5M C11 H17 N4 O8 P1 RESIDUE M5P 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 3 C10 O2 O1 CONECT O2 1 C12 CONECT O1 2 C12 HO1 CONECT C11 4 C10 S1 H111 H112 CONECT S1 2 C11 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HS1 1 S1 END HET M5P 31 HETNAM M5P (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID FORMUL M5P C12 H16 O2 S1 RESIDUE M5S 108 CONECT O25 2 C25 HO25 CONECT C25 4 O25 C35 C15 H25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 C65 O05 H55 CONECT C65 4 C55 O65 H65 H65A CONECT O65 2 C65 HO65 CONECT O05 2 C55 C15 CONECT C15 4 C25 O05 O15 H15 CONECT O15 2 C15 C34 CONECT C34 4 O15 C44 C24 H34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 HO24 CONECT C14 4 C24 O14 O04 H511 CONECT O14 2 C14 H521 CONECT O04 2 C14 C54 CONECT C54 4 C44 O04 C64 H54 CONECT C64 4 C54 O12 H64 H64A CONECT O12 2 C64 C12 CONECT C12 4 O12 O02 C22 H12 CONECT O02 2 C12 C52 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O13 C42 H32 CONECT O13 2 C32 C13 CONECT C13 4 O13 O03 C23 H13 CONECT O03 2 C13 C53 CONECT C53 4 O03 C63 C43 H53 CONECT C63 4 C53 O63 H63 H63A CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C13 C33 O23 H23 CONECT O23 2 C23 HO23 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C52 4 O02 C42 C62 H52 CONECT C62 4 C52 O11 H62 H62A CONECT O11 2 C62 C11 CONECT C11 4 O11 O01 C21 H11 CONECT O01 2 C11 C51 CONECT C51 4 O01 C61 C41 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C41 4 C51 O41 C31 H41 CONECT O41 2 C41 HO41 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 HO31 CONECT C21 4 C11 C31 O21 H21 CONECT O21 2 C21 HO21 CONECT O63 2 C63 HO63 CONECT HO25 1 O25 CONECT H25 1 C25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT HO65 1 O65 CONECT H15 1 C15 CONECT H34 1 C34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT H13 1 C13 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H11 1 C11 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT HO63 1 O63 CONECT H511 1 C14 CONECT H521 1 O14 END HET M5S 108 HETSYN M5S alpha-Man-(1->3)(alpha-Man-[1->6])-alpha-Man-(1->6)(alp HETSYN 2 M5S ha-Man-[1->3])alpha-Man HETNAM M5S alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-( HETNAM 2 M5S 1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyra HETNAM 3 M5S nosyl-(1->6)]-alpha-D-mannopyranose FORMUL M5S C30 H52 O26 RESIDUE M5Z 104 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C35 4 C45 CBJ H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 CBJ CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 CBJ CONECT C66 3 C16 C56 H66 CONECT CBJ 4 C35 O41 O61 HBJ CONECT C12 4 C22 C62 N12 H12 CONECT C22 4 C12 C32 H22 H22A CONECT C32 4 C22 C42 N32 H32 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 C62 O52 H52 CONECT C62 4 C12 C52 O62 H62 CONECT N12 3 C12 HN12 HN1A CONECT N32 3 C32 HN32 HN3A CONECT O52 2 C52 C13 CONECT O62 2 C62 HO62 CONECT C43 4 O43 C3' C53 H43 CONECT O43 2 C43 C13 CONECT C13 4 O52 O43 C23 H13 CONECT C23 4 C13 O23 C3' H23 CONECT O23 2 C23 HO23 CONECT C3' 4 C43 C23 O33 H3' CONECT O33 2 C3' C14 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 HO53 CONECT C54 4 O54 C44 C64 H54 CONECT O54 2 C54 C14 CONECT C14 4 O33 O54 C24 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 HN24 HN2B CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C54 C34 O44 H44 CONECT O44 2 C44 HO44 CONECT C64 4 C54 N64 H64 H64A CONECT N64 3 C64 HN64 HN6A CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H66 1 C66 CONECT HBJ 1 CBJ CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H32 1 C32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT HO62 1 O62 CONECT H43 1 C43 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H3' 1 C3' CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HO53 1 O53 CONECT H54 1 C54 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT HN2B 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HN64 1 N64 CONECT HN6A 1 N64 END HET M5Z 104 HETNAM M5Z (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 M5Z ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3 HETNAM 3 M5Z -hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenyl HETNAM 4 M5Z propylidene]-alpha-D-glucopyranoside FORMUL M5Z C32 H53 N5 O14 RESIDUE M60 89 CONECT C11 3 O11 O21 N1 CONECT O11 1 C11 CONECT O21 2 C11 C21 CONECT C21 4 O21 C31 H21 H21A CONECT C31 3 C21 C81 C41 CONECT C81 3 C31 C71 H81 CONECT C71 3 C81 C61 H71 CONECT C61 3 C71 C51 H61 CONECT C51 3 C61 C41 H51 CONECT C41 3 C31 C51 H41 CONECT N1 3 C11 CA2 HN1 CONECT CA2 4 N1 C20 CB2 HA2 CONECT C20 3 CA2 O2 N3 CONECT O2 1 C20 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD2 HG2 HG2A CONECT CD2 3 CG2 OZ1 OZ2 CONECT OZ1 1 CD2 CONECT OZ2 2 CD2 HOZ2 CONECT N3 3 C20 CA3 HN3 CONECT CA3 4 N3 C30 CB3 HA3 CONECT C30 3 CA3 O3 N4 CONECT O3 1 C30 CONECT CB3 4 CA3 CZ1 CZ2 HB3 CONECT CZ1 4 CB3 HZ1 HZ1A HZ1B CONECT CZ2 4 CB3 HZ2 HZ2A HZ2B CONECT N4 3 C30 N5 HN4 CONECT N5 3 N4 C12 C16 CONECT O5 1 C1 CONECT O6 1 C16 CONECT O7 2 C17 HO7 CONECT O8 1 C17 CONECT O9 2 C2 HO9 CONECT C3 4 C16 C2 H10 H10A CONECT C12 4 N5 C17 H12 H12A CONECT C1 3 O5 C2 N6 CONECT C16 3 N5 O6 C3 CONECT C17 3 O7 O8 C12 CONECT C2 4 O9 C3 C1 H94 CONECT C44 3 C34 C54 C77 CONECT C34 3 C44 C23 H34 CONECT C23 3 C34 C13 H23 CONECT C13 3 C23 C64 H13 CONECT C64 3 C13 C54 H64 CONECT C54 3 C44 C64 H54 CONECT C77 4 C44 C14 H77 H77A CONECT C14 4 C77 N6 H14 H14A CONECT N6 3 C1 C14 HN6 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H81 1 C81 CONECT H71 1 C71 CONECT H61 1 C61 CONECT H51 1 C51 CONECT H41 1 C41 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HOZ2 1 OZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HZ1 1 CZ1 CONECT HZ1A 1 CZ1 CONECT HZ1B 1 CZ1 CONECT HZ2 1 CZ2 CONECT HZ2A 1 CZ2 CONECT HZ2B 1 CZ2 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT H10 1 C3 CONECT H10A 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H94 1 C2 CONECT H34 1 C34 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H64 1 C64 CONECT H54 1 C54 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN6 1 N6 END HET M60 89 HETSYN M60 Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph HETNAM M60 (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4- HETNAM 2 M60 oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-o HETNAM 3 M60 xo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamin HETNAM 4 M60 o)pentanoic acid FORMUL M60 C32 H41 N5 O11 RESIDUE M61 72 CONECT C 3 C1 C4 C14 CONECT N 2 C1 C2 CONECT O 1 C9 CONECT S 4 N16 O18 O19 N20 CONECT C1 3 C N H1 CONECT C2 3 N C3 C5 CONECT C3 3 C2 C4 C9 CONECT C4 3 C C3 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 O C3 C8 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N20 CONECT C13 3 C8 C12 H13 CONECT C14 3 C C27 C30 CONECT C15 4 N16 H15 H15A H15B CONECT N16 3 S C15 C17 CONECT C17 4 N16 C21 H17 H17A CONECT O18 1 S CONECT O19 1 S CONECT N20 3 S C12 HN20 CONECT C21 4 C17 C22 O26 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C21 C25 CONECT C27 3 C14 N28 H27 CONECT N28 3 C27 N29 C31 CONECT N29 2 N28 C30 CONECT C30 3 C14 N29 H30 CONECT C31 4 N28 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 HN34 CONECT C35 4 N34 C36 H35 H35A CONECT C36 4 C31 C35 H36 H36A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET M61 72 HETNAM M61 N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1- HETNAM 2 M61 (piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohep HETNAM 3 M61 ta[1,2-b]pyridin-7-yl}sulfuric diamide FORMUL M61 C28 H32 N6 O5 S1 RESIDUE M66 110 CONECT C1 3 O2 N3 N17 CONECT O2 1 C1 CONECT N3 3 C1 C6 HN3 CONECT O4 1 C11 CONECT N5 3 C11 C15 C16 CONECT C6 4 N3 C7 C16 H6 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 3 O4 N5 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N5 C14 H15 H15A CONECT C16 4 N5 C6 H16 H16A CONECT N17 3 C1 C18 HN17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 C22 H20 H20A CONECT C21 4 C19 C23 H21 H21A CONECT C22 3 C20 C23 C27 CONECT C23 3 C21 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C18 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 C32 CONECT C31 4 N30 C34 H31 H31A CONECT C32 4 N30 C33 C38 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C31 C33 C35 H34 CONECT C35 4 C33 C34 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 H37 H37A H37B CONECT C38 3 C32 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C46 H41 CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 H44 H44A H44B CONECT O45 1 C46 CONECT C46 3 C41 O45 C52 CONECT O47 1 C52 CONECT N48 3 C49 C52 HN48 CONECT C49 4 N48 C50 H49 H49A CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 H51 H51A CONECT C52 3 C46 O47 N48 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT HN48 1 N48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET M66 110 HETNAM M66 (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({( HETNAM 2 M66 1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl} HETNAM 3 M66 carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(pro HETNAM 4 M66 p-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexan HETNAM 5 M66 e-2-carboxamide FORMUL M66 C40 H58 N6 O6 RESIDUE M67 72 CONECT C1 4 C2 H23 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 N8 H71C H72C CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C11 C17 H9 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C22 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N19 C21 C24 H22 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C31 N35 N36 CONECT N35 2 C34 H35 CONECT N36 3 C34 H361 H362 CONECT H23 1 C1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 N4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H35 1 N35 CONECT H361 1 N36 CONECT H362 1 N36 END HET M67 72 HETNAM M67 (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{ HETNAM 2 M67 [2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CA HETNAM 3 M67 RBOXAMIDE FORMUL M67 C25 H38 N6 O3 RESIDUE M6D 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET M6D 29 HETSYN M6D beta-D-mannose-6-phosphate HETNAM M6D 6-O-phosphono-beta-D-mannopyranose FORMUL M6D C6 H13 O9 P1 RESIDUE M6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET M6P 29 HETNAM M6P ALPHA-D-MANNOSE-6-PHOSPHATE FORMUL M6P C6 H13 O9 P1 RESIDUE M6R 32 CONECT O61 2 P6 HO61 CONECT P6 4 O61 O62 O63 O6 CONECT O62 1 P6 CONECT O63 2 P6 HO63 CONECT O6 2 P6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 HN21 HN22 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 xxCONECT HO61 1 O61 xxCONECT HO63 1 O63 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET M6R 32 HETNAM M6R 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL FORMUL M6R C6 H16 N1 O8 P1 RESIDUE M6S 66 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H24 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 N2 CONECT O30 1 C29 CONECT C10 4 N2 H101 H102 H103 CONECT N2 3 C29 C10 H2 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H12 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET M6S 66 HETNAM M6S (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh HETNAM 2 M6S exyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]et HETNAM 3 M6S hanoyl]azetidine-2-carboxamide FORMUL M6S C23 H34 N6 O3 RESIDUE M6T 47 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' CM6 CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B END HET M6T 47 HETNAM M6T 6'-METHYL-THIAMIN DIPHOSPHATE FORMUL M6T C13 H20 N4 O7 P2 S1 RESIDUE M73 79 CONECT O22 1 C21 CONECT C21 3 O22 O23 N20 CONECT O23 2 C21 C22 CONECT C22 4 O23 C23 H1 H2 CONECT C23 4 C22 C24 C25 H3 CONECT C24 4 C23 H4 H5 H6 CONECT C25 3 C23 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 H7 H8 H9 CONECT N20 3 C21 C19 H10 CONECT C19 4 N20 C32 C17 H11 CONECT C32 4 C19 C38 H12 H13 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H14 CONECT C36 3 C37 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C33 H17 CONECT C33 3 C38 C34 H18 CONECT C17 4 C19 O18 C16 H19 CONECT O18 2 C17 H20 CONECT C16 4 C17 N11 H21 H22 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H23 H24 CONECT C13 4 C12 C14 C15 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C15 4 C13 C18 H29 H30 CONECT C18 4 C15 H31 H32 H33 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H34 CONECT C3 3 C4 C2 H35 CONECT C6 3 C5 C7 H36 CONECT C7 3 C6 C2 H37 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H38 H39 H40 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 N20 CONECT H11 1 C19 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C34 CONECT H18 1 C33 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C4 CONECT H35 1 C3 CONECT H36 1 C6 CONECT H37 1 C7 CONECT H38 1 C1 CONECT H39 1 C1 CONECT H40 1 C1 END HET M73 79 HETNAM M73 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl HETNAM 2 M73 )sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl HETNAM 3 M73 ]carbamoyl}oxy)-2-methylpropanoate FORMUL M73 C28 H40 N2 O8 S1 RESIDUE M76 37 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C10 F9 CONECT C10 3 C8 C11 H6 CONECT C11 3 C5 C10 H7 CONECT C12 3 C2 C13 C24 CONECT C13 3 C12 O14 N15 CONECT O14 2 C13 H8 CONECT N15 3 C13 O16 C17 CONECT O16 2 N15 H9 CONECT C17 3 N15 O18 C19 CONECT O18 1 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C12 C19 C23 CONECT F9 1 C8 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H9 1 O16 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H8 1 O14 END HET M76 37 HETNAM M76 N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoqu HETNAM 2 M76 inoline-4-carboxamide FORMUL M76 C17 H13 F1 N2 O4 RESIDUE M77 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C5 CONECT O2 1 S1 CONECT N4 3 S1 C22 C15 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 H17 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 C15 H201 H202 CONECT C15 4 N4 C20 H151 H152 CONECT C5 3 S1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 N13 H14 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET M77 37 HETSYN M77 Fasudil, (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE HETNAM M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE FORMUL M77 C14 H17 N3 O2 S1 RESIDUE M7B 33 CONECT P 4 O7 O8 O9 O10 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 C4 C6 O5 H8 CONECT C6 4 C5 O6 C7 H9 CONECT O6 2 C6 H10 CONECT C7 4 C6 O7 H11 H12 CONECT O7 2 P C7 CONECT O8 2 P H13 CONECT O9 2 P H14 CONECT O10 1 P CONECT O1 2 C1 H15 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 C7 CONECT H12 1 C7 xxCONECT H13 1 O8 xxCONECT H14 1 O9 CONECT H15 1 O1 END HET M7B 33 HETNAM M7B 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL M7B C7 H15 O10 P1 RESIDUE M7G 48 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET M7G 48 HETNAM M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE FORMUL M7G C11 H19 N5 O11 P2 RESIDUE M7M 54 CONECT OAX 2 PAZ HOAX CONECT OAY 2 PAZ HOAY CONECT PAZ 4 OAX OAY OBA OBD CONECT OBA 1 PAZ CONECT OBB 1 CBF CONECT CBC 4 NBH HBC HBCA HBCB CONECT OBD 2 PAZ PBK CONECT NBE 2 CBF CBM CONECT CBF 3 OBB NBE CBG CONECT CBG 3 CBF NBH CBO CONECT NBH 3 CBC CBG CBI CONECT CBI 4 NBH NBP HBI H23 CONECT OBJ 2 PBK HOBJ CONECT PBK 4 OBD OBJ OBL OBU CONECT OBL 1 PBK CONECT CBM 3 NBE NBN NBV CONECT NBN 3 CBM CBO HNBN CONECT CBO 3 CBG NBN NBP CONECT NBP 3 CBI CBO CBQ CONECT CBQ 4 NBP OBR CBX HBQ CONECT OBR 2 CBQ CBS CONECT CBS 4 OBR CBT CBY HBS CONECT CBT 4 CBS OBU HBT HBTA CONECT OBU 2 PBK CBT CONECT NBV 3 CBM CBW CBZ CONECT CBW 4 NBV HBW HBWA HBWB CONECT CBX 4 CBQ CBY OCA HBX CONECT CBY 4 CBS CBX OCB HBY CONECT CBZ 4 NBV HBZ HBZA HBZB CONECT OCA 2 CBX HOCA CONECT OCB 2 CBY HOCB xxCONECT HOAX 1 OAX xxCONECT HOAY 1 OAY CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBI 1 CBI xxCONECT HOBJ 1 OBJ CONECT HNBN 1 NBN CONECT HBQ 1 CBQ CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBWB 1 CBW CONECT HBX 1 CBX CONECT HBY 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBZB 1 CBZ CONECT HOCA 1 OCA CONECT HOCB 1 OCB CONECT H23 1 CBI END HET M7M 54 HETNAM M7M N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate) FORMUL M7M C13 H23 N5 O11 P2 RESIDUE M7P 33 CONECT O10 2 P H10 CONECT P 4 O10 O8 O9 O7 CONECT O8 1 P CONECT O9 2 P HO9 CONECT O7 2 P C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 xxCONECT H10 1 O10 xxCONECT HO9 1 O9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET M7P 33 HETNAM M7P D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE FORMUL M7P C7 H15 O10 P1 RESIDUE M7R 85 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 3 C3 C51 C55 CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 H17 CONECT C19 3 C17 C98 H19 CONECT C22 3 C87 C99 H22 CONECT C23 4 C24 C25 C26 C98 CONECT C24 4 C23 C27 H24 H24A CONECT C25 4 C23 C28 H25 H25A CONECT C26 4 C23 C29 H26 H26A CONECT C27 4 C24 C30 C31 H27 CONECT C28 4 C25 C30 C32 H28 CONECT C29 4 C26 C31 C32 H29 CONECT C30 4 C27 C28 H30 H30A CONECT C31 4 C27 C29 H31 H31A CONECT C32 4 C28 C29 H32 H32A CONECT C51 3 C4 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C4 C54 H55 CONECT C87 3 C17 C22 C97 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C23 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H99 1 C99 CONECT HN99 1 N99 END HET M7R 85 HETNAM M7R (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo HETNAM 2 M7R [3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phe HETNAM 3 M7R nyl)propanoic acid FORMUL M7R C37 H43 N1 O4 RESIDUE M7S 85 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 3 C3 C51 C55 CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 H17 CONECT C19 3 C17 C98 H19 CONECT C22 3 C87 C99 H22 CONECT C23 4 C24 C25 C26 C98 CONECT C24 4 C23 C27 H24 H24A CONECT C25 4 C23 C28 H25 H25A CONECT C26 4 C23 C29 H26 H26A CONECT C27 4 C24 C30 C31 H27 CONECT C28 4 C25 C30 C32 H28 CONECT C29 4 C26 C31 C32 H29 CONECT C30 4 C27 C28 H30 H30A CONECT C31 4 C27 C29 H31 H31A CONECT C32 4 C28 C29 H32 H32A CONECT C51 3 C4 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C4 C54 H55 CONECT C87 3 C17 C22 C97 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C23 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H99 1 C99 CONECT HN99 1 N99 END HET M7S 85 HETNAM M7S (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo HETNAM 2 M7S [3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phe HETNAM 3 M7S nyl)propanoic acid FORMUL M7S C37 H43 N1 O4 RESIDUE M7U 122 CONECT C 4 C1 H HA HB CONECT O 1 C15 CONECT P 4 O4 O5 O6 O7 CONECT C1 4 C C2 H1 H1A CONECT O1 2 C15 C16 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C17 C18 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C18 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 P C37 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 P CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 P H6P CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 P H7P CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 O O1 C14 CONECT C16 4 O1 C17 C37 H16 CONECT C17 4 O2 C16 H17 H17A CONECT C18 3 O2 O3 C19 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 O4 C16 H37 H37A CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 xxCONECT H6P 1 O6 xxCONECT H7P 1 O7 END HET M7U 122 HETNAM M7U (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoy HETNAM 2 M7U l]oxy}propyl phosphate FORMUL M7U C38 H75 O8 P1 RESIDUE M80 59 CONECT C1B 3 O1B C2B OXT CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CB1 H3B1 H3B2 CONECT CB1 3 C3B CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB5 CB3 NB4 CONECT NB4 3 CB4 C4B HB4 CONECT C4B 3 NB4 O4B CW CONECT O4B 1 C4B CONECT CW 4 C4B CW1 NW HW CONECT CW1 4 CW CW2 HW11 HW12 CONECT CW2 3 CW1 CW3 CW7 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW3 CW5 HW4 CONECT CW5 3 CW4 CW6 HW5 CONECT CW6 3 CW5 CW7 HW6 CONECT CW7 3 CW2 CW6 HW7 CONECT NW 3 CW CY HA CONECT CY 3 NW OY1 OY2 CONECT OY1 1 CY CONECT OY2 2 CY CZ CONECT CZ 4 OY2 CZ1 HZ1C HZ2C CONECT CZ1 3 CZ CZ2 CZ6 CONECT CZ2 3 CZ1 CZ3 HZ2 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 HZ4 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT OXT 2 C1B HXT CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HXT 1 OXT CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HB5 1 CB5 CONECT HB3 1 CB3 CONECT HB4 1 NB4 CONECT HW 1 CW CONECT HW11 1 CW1 CONECT HW12 1 CW1 CONECT HA 1 NW CONECT HW3 1 CW3 CONECT HW7 1 CW7 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW6 1 CW6 CONECT HZ1C 1 CZ CONECT HZ2C 1 CZ CONECT HZ2 1 CZ2 CONECT HZ6 1 CZ6 CONECT HZ3 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 END HET M80 59 HETNAM M80 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHE HETNAM 2 M80 NYL]PROPANOIC ACID FORMUL M80 C26 H26 N2 O5 RESIDUE M84 35 CONECT O4B 1 C4B CONECT C4B 3 O4B CW2 NB4 CONECT CW2 3 C4B CW3 CW7 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW3 CW5 HW4 CONECT CW5 3 CW4 CW6 HW5 CONECT CW6 3 CW5 CW7 HW6 CONECT CW7 3 CW2 CW6 HW7 CONECT NB4 3 C4B CB4 HB4 CONECT CB4 3 NB4 CB3 CB5 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB3 CB1 HB2 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB2 CB6 C3B CONECT C3B 4 CB1 C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 3 C2B O1B OXT CONECT O1B 1 C1B CONECT OXT 2 C1B HXT CONECT HB4 1 NB4 CONECT HW3 1 CW3 CONECT HW7 1 CW7 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW6 1 CW6 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HXT 1 OXT END HET M84 35 HETNAM M84 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID FORMUL M84 C16 H15 N1 O3 RESIDUE M86 80 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C2 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C7 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H5 H6 H7 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 C18 H14 H15 CONECT C18 4 C15 H16 H17 H18 CONECT C16 4 N11 C17 H19 H20 CONECT C17 4 C16 O18 C19 H21 CONECT O18 2 C17 H22 CONECT C19 4 C17 C32 N20 H23 CONECT C32 4 C19 C38 H24 H25 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H26 CONECT C36 3 C37 C35 H27 CONECT C35 3 C36 C34 H28 CONECT C34 3 C35 C33 H29 CONECT C33 3 C38 C34 H30 CONECT N20 3 C19 C21 H31 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C22 CONECT C22 4 O23 C23 H32 H33 CONECT C23 4 C22 N24 H34 H35 CONECT N24 3 C23 C25 C28 CONECT C25 4 N24 C26 H36 H37 CONECT C28 3 N24 O29 N27 CONECT O29 1 C28 CONECT N27 3 C28 C26 H38 CONECT C26 4 C25 N27 H39 H40 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 O18 CONECT H23 1 C19 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C37 CONECT H27 1 C36 CONECT H28 1 C35 CONECT H29 1 C34 CONECT H30 1 C33 CONECT H31 1 N20 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 N27 CONECT H39 1 C26 CONECT H40 1 C26 END HET M86 80 HETNAM M86 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[ HETNAM 2 M86 (4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1- HETNAM 3 M86 phenylbutan-2-yl]carbamate FORMUL M86 C28 H40 N4 O7 S1 RESIDUE M8B 101 CONECT C19 4 O5 H191 H192 H193 CONECT O5 2 C19 C18 CONECT C18 3 O5 O4 N4 CONECT O4 1 C18 CONECT N4 3 C18 C13 H4 CONECT C13 4 N4 C14 C12 H13 CONECT C14 4 C13 C16 C17 C15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C15 4 C14 H151 H152 H153 CONECT C12 3 C13 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 N2 H3 CONECT N2 3 N3 C10 C9 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C10 C20 C24 CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 H24 CONECT C9 4 N2 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C1 H71C H72C CONECT C1 4 C7 C25 O1 C2 CONECT C25 4 C1 C26 H251 H252 CONECT O1 2 C1 H1 CONECT C2 3 C1 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C3 HA CONECT C3 4 N1 C4 C34 HB CONECT C4 4 C3 C6 C35 C5 CONECT C6 4 C4 H61C H62C H63C CONECT C35 4 C4 H351 H352 H353 CONECT C5 4 C4 H51C H52C H53C CONECT C34 3 C3 O6 N5 CONECT O6 1 C34 CONECT N5 3 C34 C37 H5 CONECT C37 4 N5 C36 H371 H372 CONECT C36 3 C37 C33 H36 CONECT C33 3 C36 C32 H33 CONECT C32 4 C33 C29 H321 H322 CONECT C29 3 C32 C28 C30 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 C31 CONECT C31 3 C26 C30 H31 CONECT C30 3 C29 C31 H30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 O1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HA 1 N1 CONECT HB 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H5 1 N5 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H36 1 C36 CONECT H33 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H31 1 C31 END HET M8B 101 HETNAM M8B methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8 HETNAM 2 M8B S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene) HETNAM 3 M8B -6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetrae HETNAM 4 M8B n-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene HETNAM 5 M8B -butan-2-yl]carbamate FORMUL M8B C37 H52 Br1 N5 O6 RESIDUE M8C 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C4 HO4 CONECT C5 4 C6 O5 C4 H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 CH3 CONECT CH3 4 O6B HH31 HH32 HH33 CONECT O5 2 C1 C5 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET M8C 26 HETSYN M8C ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6 HETSYN 2 M8C S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CA HETSYN 3 M8C RBOXYLATE HETNAM M8C METHYL ALPHA-D-GALACTOPYRANURONATE FORMUL M8C C7 H12 O7 RESIDUE M8E 55 CONECT N1 3 O1 HN1 HN1A CONECT O1 2 N1 C4 CONECT C6 4 C7 C5 H6 H6A CONECT C7 4 C6 N2 H7 H7A CONECT N2 3 C7 C8 C5' CONECT C8 4 N2 H8 H8A H8B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N6 C2' H1' CONECT N6 3 C1' C13 C12 CONECT C13 3 N6 N3 C11 CONECT N3 2 C13 C9 CONECT C9 3 N3 N4 H9 CONECT N4 2 C9 C10 CONECT C10 3 N4 N7 C11 CONECT N7 3 C10 HN7 HN7A CONECT C11 3 C13 C10 N5 CONECT N5 2 C11 C12 CONECT C12 3 N6 N5 C14 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 O1 C5 H4 H4A CONECT C15 3 C14 H15 H15A CONECT C14 3 C12 C15 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H9 1 C9 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 END HET M8E 55 HETNAM M8E 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-etheny HETNAM 2 M8E ladenosine FORMUL M8E C17 H27 N7 O4 RESIDUE M8F 50 CONECT C8 3 O9 C7 N10 CONECT O9 1 C8 CONECT O4 1 C2 CONECT C7 4 C8 C6 H7 H7A CONECT C2 3 O4 C1 O3 CONECT C1 4 C2 C5 N1 H1 CONECT C5 4 C1 C6 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT N1 3 C1 HN1 HN1A CONECT O3 2 C2 HO3 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C14 C12 H11 CONECT C14 3 C11 O15 N16 CONECT O15 1 C14 CONECT C12 4 C11 S13 H12 H12A CONECT S13 2 C12 HS13 CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C22 C18 H17 CONECT C22 3 C17 O24 O23 CONECT O24 1 C22 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 C21 CONECT C21 4 S20 H21 H21A H21B CONECT O23 2 C22 HO23 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO3 1 O3 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HS13 1 S13 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HO23 1 O23 END HET M8F 50 HETSYN M8F L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine HETNAM M8F N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methi HETNAM 2 M8F onine FORMUL M8F C14 H25 N3 O6 S2 RESIDUE M8M 48 CONECT N1 3 O2 HN1 HN1A CONECT O2 2 N1 C4 CONECT C4 4 O2 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET M8M 48 HETNAM M8M 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyl HETNAM 2 M8M adenosine FORMUL M8M C14 H23 N7 O4 RESIDUE M8O 22 CONECT C1 3 C3 C7 H1 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O2 2 C3 HO2 CONECT C3 3 C1 O2 O4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C3 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C50 H6 H6A CONECT O6 1 C50 CONECT C7 3 C1 C50 H7 CONECT C50 3 C6 O6 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 END HET M8O 22 HETNAM M8O 4-Maleylacetoacetic acid FORMUL M8O C8 H8 O6 RESIDUE M8Y 98 CONECT C1 4 O1 C2 C7 C25 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT BR1 1 C22 CONECT C2 3 C1 N1 O2 CONECT N2 3 N3 C9 C10 CONECT O2 1 C2 CONECT C3 4 N1 C4 C34 H3 CONECT N3 3 N2 C12 HN3 CONECT O3 1 C12 CONECT C4 4 C3 C5 C35 H4 CONECT N4 3 C13 C18 HN4 CONECT O4 1 C18 CONECT C5 4 C4 H5 H5A H5B CONECT N5 3 C34 C37 HN5 CONECT O5 2 C18 C19 CONECT O6 1 C34 CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N2 C8 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 3 C10 C20 C24 CONECT C12 3 N3 O3 C13 CONECT C13 4 N4 C12 C14 H13 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C18 3 N4 O4 O5 CONECT C19 4 O5 H19 H19A H19B CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 BR1 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 H24 CONECT C25 4 C1 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 4 C29 C33 H32 H32A CONECT C33 3 C32 C36 H33 CONECT C34 3 C3 N5 O6 CONECT C35 4 C4 H35 H35A H35B CONECT C36 3 C33 C37 H36 CONECT C37 4 N5 C36 H37 H37A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET M8Y 98 HETNAM M8Y methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8 HETNAM 2 M8Y S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-y HETNAM 3 M8Y l-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-t HETNAM 4 M8Y etraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanyl HETNAM 5 M8Y idene-butan-2-yl]carbamate FORMUL M8Y C36 H50 Br1 N5 O6 RESIDUE M90 95 CONECT C1 4 N1 C2 C3 H1 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C6 CONECT S1 2 C17 C18 CONECT C2 4 C1 C4 H2 H2A CONECT N2 3 C4 C5 C6 CONECT O2 2 C6 C7 CONECT C3 4 C1 C5 H3 H3A CONECT N3 3 C8 C16 HN3 CONECT O3 1 C8 CONECT C4 4 C2 N2 H4 H4A CONECT N4 3 C19 C20 HN4 CONECT O4 1 C19 CONECT C5 4 N2 C3 H5 H5A CONECT N5 2 C32 C33 CONECT O5 2 C28 HO5 CONECT C6 3 O1 N2 O2 CONECT O6 2 C29 C30 CONECT C7 4 O2 C8 C9 H7 CONECT C8 3 N3 O3 C7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT C16 4 N3 C17 C19 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S1 H18 H18A H18B CONECT C19 3 N4 O4 C16 CONECT C20 4 N4 C21 C28 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 C22 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C27 H26 H26A CONECT C27 4 C25 C26 H27 H27A CONECT C28 4 O5 C20 C29 H28 CONECT C29 4 O6 C28 H29 H29A CONECT C30 3 O6 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 N5 C31 H32 CONECT C33 3 N5 C34 H33 CONECT C34 3 C30 C33 H34 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET M90 95 HETNAM M90 (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyr HETNAM 2 M90 idin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxo HETNAM 3 M90 propan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopip HETNAM 4 M90 eridine-1-carboxylate FORMUL M90 C34 H49 N5 O6 S1 RESIDUE M91 95 CONECT C1 4 N1 C2 C3 H1 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C6 CONECT S1 2 C17 C18 CONECT C2 4 C1 C4 H2 H2A CONECT N2 3 C4 C5 C6 CONECT O2 2 C6 C7 CONECT C3 4 C1 C5 H3 H3A CONECT N3 3 C8 C16 HN3 CONECT O3 1 C8 CONECT C4 4 C2 N2 H4 H4A CONECT N4 3 C19 C20 HN4 CONECT O4 1 C19 CONECT C5 4 N2 C3 H5 H5A CONECT N5 3 C29 C30 C34 CONECT O5 2 C28 HO5 CONECT C6 3 O1 N2 O2 CONECT O6 1 C30 CONECT C7 4 O2 C8 C9 H7 CONECT C8 3 N3 O3 C7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT C16 4 N3 C17 C19 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S1 H18 H18A H18B CONECT C19 3 N4 O4 C16 CONECT C20 4 N4 C21 C28 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 C22 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C27 H26 H26A CONECT C27 4 C25 C26 H27 H27A CONECT C28 4 O5 C20 C29 H28 CONECT C29 4 N5 C28 H29 H29A CONECT C30 3 N5 O6 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 N5 C33 H34 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET M91 95 HETNAM M91 (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-o HETNAM 2 M91 xopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl) HETNAM 3 M91 -1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-am HETNAM 4 M91 inopiperidine-1-carboxylate FORMUL M91 C34 H49 N5 O6 S1 RESIDUE M97 44 CONECT C1 4 C4 C6 C7 H1 CONECT N1 3 C5 C9 HN1 CONECT O1 1 C7 CONECT C2 3 C3 C6 C20 CONECT N2 3 C7 C8 HN2 CONECT O2 1 C8 CONECT C3 3 C2 N3 H3 CONECT N3 3 C3 C18 C19 CONECT C4 3 C1 C5 C10 CONECT C5 3 N1 C4 H5 CONECT C6 4 C1 C2 C8 H6 CONECT C7 3 C1 O1 N2 CONECT C8 3 N2 O2 C6 CONECT C9 3 N1 C10 C14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C19 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 H18 CONECT C19 3 N3 C15 C20 CONECT C20 3 C2 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C15 C22 H23 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN1 1 N1 END HET M97 44 HETNAM M97 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]p HETNAM 2 M97 yrrolo[3,2,1-ij]quinolinium FORMUL M97 C23 H16 N3 O2 1+ RESIDUE M98 56 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 4 F1 F2 O1 H1 CONECT O1 2 C1 C2 CONECT C12 4 C13 C8 H121 H122 CONECT C13 4 C12 C8 H131 H132 CONECT C8 4 C12 C13 O2 H8 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C9 4 C5 C10 C18 H9 CONECT C10 3 C9 N1 S1 CONECT C11 3 N1 C14 H11 CONECT N1 2 C10 C11 CONECT S1 2 C10 C14 CONECT C14 3 C11 S1 C15 CONECT C15 4 C14 O3 C16 C17 CONECT O3 2 C15 HO3 CONECT C16 4 C15 F5 F6 F7 CONECT F5 1 C16 CONECT F6 1 C16 CONECT F7 1 C16 CONECT C17 4 C15 F8 F9 F10 CONECT F8 1 C17 CONECT F9 1 C17 CONECT F10 1 C17 CONECT C18 4 C9 C19 H181 H182 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C22 3 C19 N2 H22 CONECT C23 3 C21 N2 H23 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M98 56 HETSYN M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE HETSYN 2 M98 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1, HETSYN 3 M98 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL HETNAM M98 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-( HETNAM 2 M98 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL- HETNAM 3 M98 2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M98 C23 H18 F8 N2 O4 S1 RESIDUE M99 56 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 4 F1 F2 O1 H11 CONECT O1 2 C1 C2 CONECT C12 4 C13 C8 H121 H122 CONECT C13 4 C12 C8 H131 H132 CONECT C8 4 C12 C13 O2 H88 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H66 CONECT C7 3 C2 C6 H77 CONECT C9 4 C5 C10 C18 H99 CONECT C10 3 C9 N1 S1 CONECT C11 3 N1 C14 H111 CONECT N1 2 C10 C11 CONECT S1 2 C10 C14 CONECT C14 3 C11 S1 C15 CONECT C15 4 C14 O3 C16 C17 CONECT O3 2 C15 HO1 CONECT C16 4 C15 F5 F6 F7 CONECT F5 1 C16 CONECT F6 1 C16 CONECT F7 1 C16 CONECT C17 4 C15 F8 F9 F10 CONECT F8 1 C17 CONECT F9 1 C17 CONECT F10 1 C17 CONECT C18 4 C9 C19 H181 H182 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H220 CONECT C21 3 C20 C23 H221 CONECT C22 3 C19 N2 H222 CONECT C23 3 C21 N2 H223 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H88 1 C8 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H99 1 C9 CONECT H111 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H220 1 C20 CONECT H221 1 C21 CONECT H222 1 C22 CONECT H223 1 C23 CONECT HO1 1 O3 END HET M99 56 HETSYN M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE HETSYN 2 M99 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1, HETSYN 3 M99 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL HETNAM M99 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-( HETNAM 2 M99 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL- HETNAM 3 M99 2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M99 C23 H18 F8 N2 O4 S1 RESIDUE M9F 50 CONECT CAU 3 OAV CAT NAC CONECT OAV 1 CAU CONECT O 1 C CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT C 3 O CA OXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAS HB1C HB2C CONECT CAS 4 CAT CB HAS1 HAS2 CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT NAC 3 CAU CAD HAC CONECT CAD 4 NAC CAG CAE HAD CONECT CAG 3 CAD OAH NAI CONECT OAH 1 CAG CONECT CAE 4 CAD SAF HAE1 HAE2 CONECT SAF 2 CAE HAF CONECT CAN 4 SAM HAN1 HAN2 HAN3 CONECT SAM 2 CAN CAK CONECT CAK 4 SAM CAO CAJ HAK CONECT CAO 4 CAK HAO1 HAO2 HAO3 CONECT CAJ 4 CAK CAP NAI HAJ CONECT CAP 3 CAJ OAR OAQ CONECT OAR 2 CAP HAR CONECT OAQ 1 CAP CONECT NAI 3 CAG CAJ HAI CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HAC 1 NAC CONECT HAD 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF 1 SAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAJ 1 CAJ CONECT HAI 1 NAI CONECT HAR 1 OAR END HET M9F 50 HETNAM M9F (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFAN HETNAM 2 M9F YL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL HETNAM 3 M9F ]AMINO]-6-OXO-HEXANOIC ACID FORMUL M9F C14 H25 N3 O6 S2 RESIDUE MA 16 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB HBA HBB CONECT OXT 2 C CH3 CONECT CH3 4 OXT HH3 HH3A HH3B CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 END HET MA 16 HETNAM MA METHYL L-ALANINATE FORMUL MA C4 H9 N1 O2 RESIDUE MA0 31 CONECT C13 3 C12 H131 H132 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N10 H11 CONECT N10 3 C11 C9 C10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C10 4 N10 H101 H102 H103 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MA0 31 HETNAM MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]IND HETNAM 2 MA0 AN-1-AMINIUM FORMUL MA0 C13 H16 N1 O1 1+ RESIDUE MA1 24 CONECT C1 4 C2 S1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT S1 2 C1 HS1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET MA1 24 HETNAM MA1 1,4-dithio-alpha-D-glucopyranose FORMUL MA1 C6 H12 O4 S2 RESIDUE MA2 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 S4 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET MA2 27 HETNAM MA2 4-S-methyl-4-thio-alpha-D-glucopyranose FORMUL MA2 C7 H14 O5 S1 RESIDUE MA3 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET MA3 27 HETNAM MA3 O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE FORMUL MA3 C7 H14 O5 S1 RESIDUE MA4 79 CONECT C1 4 C2 O5 O1 H11 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O1 2 C1 C40 CONECT O4 2 C4 HO4 CONECT C10 4 C20 O10 O50 H101 CONECT C20 4 C10 C30 O20 H201 CONECT C30 4 C20 C40 O30 H301 CONECT C40 4 O1 C30 C50 H401 CONECT C50 4 C40 C60 O50 H501 CONECT C60 4 C50 O60 H601 H602 CONECT O10 2 C10 C11 CONECT O20 2 C20 HO20 CONECT O30 2 C30 HO30 CONECT O50 2 C10 C50 CONECT O60 2 C60 HO60 CONECT C11 4 O10 C21 H111 H112 CONECT C21 4 C11 C31 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 C51 H411 H412 CONECT C51 4 C41 C61 H511 H512 CONECT C61 4 C51 C12 H611 H612 CONECT C12 4 C61 C22 C62 H121 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 C42 H321 H322 CONECT C42 4 C32 C52 H421 H422 CONECT C52 4 C42 C62 H521 H522 CONECT C62 4 C12 C52 H621 H622 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H301 1 C30 CONECT H401 1 C40 CONECT H501 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT HO20 1 O20 CONECT HO30 1 O30 CONECT HO60 1 O60 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H121 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 END HET MA4 79 HETNAM MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE FORMUL MA4 C24 H44 O11 RESIDUE MA5 67 CONECT C42 4 C32 C52 H421 H422 CONECT C32 4 C42 C22 H321 H322 CONECT C22 4 C32 C12 H221 H222 CONECT C12 4 C22 C62 H121 H122 CONECT C62 4 C12 C52 H621 H622 CONECT C52 4 C42 C62 C61 H52 CONECT C61 4 C52 C11 H611 H612 CONECT C11 4 C61 O10 H111 H112 CONECT O10 2 C11 C10 CONECT C10 4 O10 C20 O50 H10 CONECT C20 4 C10 O20 C30 H20 CONECT O20 2 C20 H3 CONECT C30 4 C20 O30 C40 H30 CONECT O30 2 C30 H2 CONECT O50 2 C10 C50 CONECT C50 4 O50 C60 C40 H50 CONECT C60 4 C50 O60 H601 H602 CONECT O60 2 C60 H60 CONECT C40 4 C30 C50 O1 H40 CONECT O1 2 C40 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H7 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H6 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H4 CONECT O2 2 C2 HO2 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H52 1 C52 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H3 1 O20 CONECT H30 1 C30 CONECT H2 1 O30 CONECT H50 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H60 1 O60 CONECT H40 1 C40 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H6 1 C3 CONECT HO3 1 O3 CONECT H4 1 C2 CONECT HO2 1 O2 END HET MA5 67 HETSYN MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE HETNAM MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HY HETNAM 2 MA5 DROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETH HETNAM 3 MA5 YL)-2H-PYRAN-3,4,5-TRIOL FORMUL MA5 C20 H36 O11 RESIDUE MA6 43 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MA6 43 HETNAM MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE FORMUL MA6 C12 H18 N5 O7 P1 RESIDUE MA7 40 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N1 3 C2 C6 CN CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT CN 4 N1 HN1 HN2 HN3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 xxCONECT HOP2 1 OP2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET MA7 40 HETNAM MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MA7 C11 H17 N5 O6 P1 1+ RESIDUE MA8 57 CONECT O1 2 C1 C3 CONECT C1 4 O1 O4 C5 H1 CONECT C2 4 C3 O2 C6 H2 CONECT C3 4 O1 C2 C4 H3 CONECT O2 2 C2 HA CONECT O3 2 C6 HB CONECT O4 2 C1 C9 CONECT N1 3 C5 C13 HC CONECT C4 4 C3 O5 H4C1 H4C2 CONECT C5 4 C1 N1 C6 H5 CONECT C6 4 C2 O3 C5 H6 CONECT O5 2 C4 HD CONECT C7 4 C8 C10 O10 H7 CONECT C8 4 C7 O9 C11 H8 CONECT C9 4 O4 C10 C12 H9 CONECT C10 4 C7 C9 O8 H10 CONECT O6 2 C12 HH CONECT O7 2 C11 HI CONECT O8 2 C10 HG CONECT O9 2 C8 HF CONECT C11 4 C8 O7 C12 H11 CONECT C12 4 C9 O6 C11 H12 CONECT O10 2 C7 HE CONECT C13 3 N1 O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 N2 C15 H14 CONECT N2 3 C14 H2N1 H2N2 CONECT C15 4 C14 S1 H151 H152 CONECT S1 2 C15 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 N1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HD 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HH 1 O6 CONECT HI 1 O7 CONECT HG 1 O8 CONECT HF 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HE 1 O10 CONECT H14 1 C14 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HS1 1 S1 END HET MA8 57 HETNAM MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYS HETNAM 2 MA8 TEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE FORMUL MA8 C15 H28 N2 O11 S1 RESIDUE MA9 53 CONECT C5 3 C6 C32 S CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 N31 C9 CONECT C15 4 C16 C14 H151 H152 CONECT C17 3 C24 C18 C16 CONECT C21 3 C23 F22 C19 CONECT C24 3 C17 F25 C23 CONECT C26 4 C28 C16 N27 H26 CONECT C28 4 C26 N H281 H282 CONECT F25 1 C24 CONECT C23 3 C21 C24 H23 CONECT F22 1 C21 CONECT C19 3 C21 F C18 CONECT F 1 C19 CONECT C18 3 C17 C19 H18 CONECT C16 4 C15 C17 C26 H16 CONECT C14 4 C15 N H141 H142 CONECT N27 3 C26 H271 H272 CONECT N 3 C28 C14 C12 CONECT C12 3 N C11 N29 CONECT C11 3 C10 C12 H11 CONECT N29 2 C12 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C10 C30 CONECT C9 3 C8 C10 C32 CONECT C32 3 C5 C9 H32 CONECT S 4 C5 O O4 C CONECT O 1 S CONECT O4 1 S CONECT C 4 S H1 H2 H3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H11 1 C11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET MA9 53 HETNAM MA9 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}- HETNAM 2 MA9 4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE FORMUL MA9 C22 H21 F3 N4 O2 S1 RESIDUE MAA 16 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET MAA 16 HETNAM MAA N-methyl-L-alanine FORMUL MAA C4 H9 N1 O2 RESIDUE MAB 45 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A2 H6A1 CONECT O2A 2 C2A H2O1 CONECT O3A 2 C3A H3O1 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B2 H6B1 CONECT O2B 2 C2B H2O2 CONECT O3B 2 C3B H3O2 CONECT O4B 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A H1O1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A2 1 C6A CONECT H6A1 1 C6A CONECT H2O1 1 O2A CONECT H3O1 1 O3A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B2 1 C6B CONECT H6B1 1 C6B CONECT H2O2 1 O2B CONECT H3O2 1 O3B CONECT H4O1 1 O4B CONECT H6B 1 O6B CONECT H1O1 1 O1A END HET MAB 45 HETNAM MAB MANNOBIOSE FORMUL MAB C12 H22 O11 RESIDUE MAC 8 CONECT HG 1 O1 CONECT C1 3 O1 O2 C2 CONECT O1 2 HG C1 CONECT O2 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET MAC 8 HETNAM MAC MERCURY ACETATE ION FORMUL MAC C2 H3 Hg1 O2 1+ RESIDUE MAD 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 H6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT OXT 2 P HXT xxCONECT H1P 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 xxCONECT HXT 1 OXT END HET MAD 40 HETNAM MAD 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MAD C11 H16 N5 O7 P1 RESIDUE MAE 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 END HET MAE 12 HETNAM MAE MALEIC ACID FORMUL MAE C4 H4 O4 RESIDUE MAF 23 CONECT C1 4 C2 O5 O1L H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1L 2 C1 H1L CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1L 1 O1L END HET MAF 23 HETNAM MAF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE FORMUL MAF C6 H11 F1 O5 RESIDUE MAG 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MAG 33 HETNAM MAG BETA-METHYL-N-ACETYL-D-GLUCOSAMINE FORMUL MAG C9 H17 N1 O6 RESIDUE MAH 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C6 O7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 4 C3 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O7 2 C3 HO7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET MAH 21 HETNAM MAH 3-HYDROXY-3-METHYL-GLUTARIC ACID FORMUL MAH C6 H10 O5 RESIDUE MAI 30 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CF CB HA CONECT CF 4 CA CJ OH HF CONECT CJ 4 CF HJ1 HJ2 HJ3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT OH 2 CF HO CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HF 1 CF CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HO 1 OH END HET MAI 30 HETNAM MAI DEOXO-METHYLARGININE FORMUL MAI C7 H18 N4 O1 RESIDUE MAJ 24 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C4 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C5 C8 H91 H92 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET MAJ 24 HETNAM MAJ indane-5-sulfonamide FORMUL MAJ C9 H11 N1 O2 S1 RESIDUE MAK 10 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET MAK 10 HETNAM MAK ALPHA-KETOMALONIC ACID FORMUL MAK C3 H2 O5 RESIDUE MAL 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET MAL 45 HETNAM MAL MALTOSE FORMUL MAL C12 H22 O11 RESIDUE MAM 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MAM 27 HETNAM MAM 1-O-METHYL-ALPHA-D-MANNOSE FORMUL MAM C7 H14 O6 RESIDUE MAN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MAN 24 HETNAM MAN ALPHA-D-MANNOSE FORMUL MAN C6 H12 O6 RESIDUE MAO 45 CONECT N 3 OA HN1 HN2 CONECT OA 2 N CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MAO 45 HETNAM MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSI HETNAM 2 MAO NE FORMUL MAO C13 H21 N7 O4 RESIDUE MAP 48 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT N3B 3 PG PB HNB1 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA MG CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT MG 1 O2A xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B CONECT HNB1 1 N3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET MAP 48 HETNAM MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE FORMUL MAP C10 H16 Mg1 N6 O12 P3 RESIDUE MAQ 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 H91 H92 H93 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C8 H3 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 H21 H22 CONECT N1 2 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET MAQ 22 HETNAM MAQ 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE FORMUL MAQ C9 H9 N3 O1 RESIDUE MAR 86 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' CB1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT CB1 4 O4' CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 OB3 CB4 HB3 CONECT OB3 2 CB3 HOB3 CONECT CB4 4 CB3 OB4 CB5 HB4 CONECT OB4 2 CB4 HOB4 CONECT CB5 4 CB4 OB5 CB6 HB5 CONECT OB5 2 CB1 CB5 CONECT CB6 4 CB5 HB61 HB62 HB63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB1 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB3 1 CB3 CONECT HOB3 1 OB3 CONECT HB4 1 CB4 CONECT HOB4 1 OB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB63 1 CB6 END HET MAR 86 HETSYN MAR MAR70;DAUNOMYCIN DERIVATIVE HETNAM MAR 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN FORMUL MAR C33 H39 N1 O13 RESIDUE MAS 14 CONECT S 4 O1 O2 N O3 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C1 C2 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT O3 2 S H3 CONECT H3 1 O3 END HET MAS 14 HETNAM MAS dimethylsulfamic acid FORMUL MAS C2 H7 N1 O3 S1 RESIDUE MAT 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C7 C8 N4 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 O3 H91 H92 H93 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT N4 3 C4 C6 HN4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO1 1 O1 CONECT HN4 1 N4 END HET MAT 32 HETNAM MAT 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THRE HETNAM 2 MAT O-PENTOPYRANOSIDE FORMUL MAT C9 H19 N1 O3 RESIDUE MAU 120 CONECT C2 3 C3 N1 O2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N1 HC6 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 HC02 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 HC42 CONECT C25 4 C24 N26 H251 H252 CONECT O4 2 C4 HO4 CONECT O7 1 C7 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 HC01 CONECT C11 3 C10 C12 HC11 CONECT C12 3 C11 C13 HC21 CONECT C13 3 C12 C14 HC31 CONECT C14 4 C13 C15 O18 HC41 CONECT C15 4 C14 C16 O15 HC51 CONECT C16 4 C15 C17 O16 HC61 CONECT C17 4 C16 C19 O18 HC71 CONECT C19 4 C20 C17 C42 HC91 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C24 C22 HC32 CONECT O15 2 C15 HO51 CONECT N1 3 C2 C6 C40 CONECT C40 4 N1 H401 H402 H403 CONECT O2 1 C2 CONECT C41 4 C8 H411 H412 H413 CONECT O16 2 C16 HO61 CONECT O18 2 C14 C17 CONECT C42 4 C19 H421 H422 H423 CONECT O20 2 C20 C43 CONECT C43 4 O20 H431 H432 H433 CONECT C44 4 C21 H441 H442 H443 CONECT N26 3 C25 C27 HN62 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C28 4 C27 C45 C29 HC82 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 HO92 CONECT C30 4 C29 O30 C31 H30 CONECT O30 2 C30 HO3 CONECT C31 4 C30 O31 C32 HC13 CONECT O31 2 C31 HO13 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 H471 H472 H473 CONECT C48 4 C32 H481 H482 H483 CONECT C33 4 C32 O34 C35 HC33 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 HC53 CONECT C36 3 C35 C37 HC63 CONECT C37 3 C36 C38 HC73 CONECT C38 3 C37 C39 HC83 CONECT C39 4 C38 H391 H392 H393 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC02 1 C20 CONECT HC42 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO4 1 O4 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC11 1 C11 CONECT HC21 1 C12 CONECT HC31 1 C13 CONECT HC41 1 C14 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC91 1 C19 CONECT HC22 1 C22 CONECT HC32 1 C23 CONECT HO51 1 O15 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HO61 1 O16 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN62 1 N26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HC82 1 C28 CONECT HO92 1 O29 CONECT H30 1 C30 CONECT HO3 1 O30 CONECT HC13 1 C31 CONECT HO13 1 O31 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT HC33 1 C33 CONECT HC53 1 C35 CONECT HC63 1 C36 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET MAU 120 HETSYN MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINOD HETSYN 2 MAU OX; GOLDINOMYCIN HETNAM MAU N-METHYL KIRROMYCIN FORMUL MAU C44 H62 N2 O12 RESIDUE MAV 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HO6B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO6B 1 O6B END HET MAV 23 HETNAM MAV alpha-D-mannopyranuronic acid FORMUL MAV C6 H10 O7 RESIDUE MAW 20 CONECT O1 2 C1 H9 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H10 CONECT O6B 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H9 1 O1 CONECT H10 1 O6A END HET MAW 20 HETNAM MAW 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid FORMUL MAW C6 H8 O6 RESIDUE MAX 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O25 CONECT C3 3 C2 C4 O24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 O13 CONECT C12 4 C8 C11 C14 H12 CONECT O13 1 C11 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 O21 CONECT C20 3 C15 C19 H20 CONECT O21 2 C19 C22 CONECT C22 4 O21 H221 H222 H223 CONECT O23 2 C18 H23 CONECT O24 2 C3 H24 CONECT O25 2 C2 C26 CONECT C26 4 O25 H261 H262 H263 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MAX 48 HETSYN MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE HETNAM MAX MATAIRESINOL FORMUL MAX C20 H22 O6 RESIDUE MAY 61 CONECT F 1 P1 CONECT C1 4 P1 C2 H1 H1A CONECT O1 1 P1 CONECT P1 4 F C1 O1 O2 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 CM CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CM 4 O2 HM HMA HMB CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET MAY 61 HETSYN MAY MAFP HETNAM MAY METHYL ARACHIDONYL FLUOROPHOSPHONATE FORMUL MAY C21 H36 F1 O2 P1 RESIDUE MAZ 20 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 HC4 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C3 O13 H121 H122 CONECT O13 2 C12 C16 CONECT C16 3 O13 O18 H16 CONECT O18 1 C16 CONECT N11 3 C5 H111 H112 CONECT C5 3 C4 C6 N11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H111 1 N11 CONECT H112 1 N11 END HET MAZ 20 HETSYN MAZ META-AMINO BENZYLOCARBONYL HETNAM MAZ FORMIC ACID 3-AMINO-BENZYL ESTER FORMUL MAZ C8 H9 N1 O2 RESIDUE MB0 43 CONECT C1L 4 C1J C1Y H1L H1LA CONECT C1J 4 C1L N1W H1J H1JA CONECT N1W 3 C1J C1A C1K CONECT C1A 4 N1W H1A H1AA H1AB CONECT C1K 4 N1W C1M H1K H1KA CONECT C1M 4 C1K C1Y H1M H1MA CONECT C1Y 4 C1L C1M N1N C1V CONECT N1N 3 C1Y C1O HN1N CONECT C1O 3 N1N O1D C1R CONECT O1D 1 C1O CONECT C1R 3 C1O N1X C1S CONECT N1X 3 C1R C1B C1U CONECT C1B 4 N1X H1B H1BA H1BB CONECT C1U 3 N1X C1Q C1T CONECT C1Q 3 C1U CL1F C1P CONECT CL1F 1 C1Q CONECT C1P 3 C1Q CL1E C1H CONECT CL1E 1 C1P CONECT C1H 3 C1P C1I H1H CONECT C1I 3 C1H C1T H1I CONECT C1T 3 C1U C1I C1S CONECT C1S 3 C1R C1T C1V CONECT C1V 4 C1Y C1S C1G H1V CONECT C1G 2 C1V N1C CONECT N1C 1 C1G CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HN1N 1 N1N CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1V 1 C1V END HET MB0 43 HETNAM MB0 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr HETNAM 2 MB0 ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL MB0 C18 H18 Cl2 N4 O1 RESIDUE MB1 19 CONECT S1 4 O1 O2 N1 C4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S1 C3 C5 CONECT C5 3 C4 C6 CL CONECT C6 3 C1 C5 H6 CONECT CL 1 C5 CONECT N2 3 C2 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 END HET MB1 19 HETNAM MB1 2-chloro-5-nitrobenzenesulfonamide FORMUL MB1 C6 H5 Cl1 N2 O4 S1 RESIDUE MB3 16 CONECT CAA 4 NAG HAA HAAA HAAB CONECT OAB 1 CAF CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAF HAD HADA CONECT CAE 4 CAC NAG HAE HAEA CONECT CAF 3 OAB CAD NAG CONECT NAG 3 CAA CAE CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE END HET MB3 16 HETNAM MB3 1-methylpyrrolidin-2-one FORMUL MB3 C5 H9 N1 O1 RESIDUE MB9 40 CONECT C1K 4 C1I C1W H1K H1KA CONECT C1I 4 C1K N1M H1I H1IA CONECT N1M 3 C1I C1J HN1M CONECT C1J 4 N1M C1L H1J H1JA CONECT C1L 4 C1J C1W H1L H1LA CONECT C1W 4 C1K C1L N1N C1U CONECT N1N 3 C1W C1O HN1N CONECT C1O 3 N1N O1C C1Q CONECT O1C 1 C1O CONECT C1Q 3 C1O N1V C1R CONECT N1V 3 C1Q C1A C1T CONECT C1A 4 N1V H1A H1AA H1AB CONECT C1T 3 N1V C1H C1S CONECT C1H 3 C1T C1P H1H CONECT C1P 3 C1H CL1D C1F CONECT CL1D 1 C1P CONECT C1F 3 C1P C1G H1F CONECT C1G 3 C1F C1S H1G CONECT C1S 3 C1T C1G C1R CONECT C1R 3 C1Q C1S C1U CONECT C1U 4 C1W C1R C1E H1U CONECT C1E 2 C1U N1B CONECT N1B 1 C1E CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT HN1M 1 N1M CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT HN1N 1 N1N CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1H 1 C1H CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1U 1 C1U END HET MB9 40 HETNAM MB9 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[be HETNAM 2 MB9 ta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL MB9 C17 H17 Cl1 N4 O1 RESIDUE MBA 19 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C2' C3 H2 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MBA 19 HETNAM MBA 2-METHYLBUTYLAMINE FORMUL MBA C5 H13 N1 RESIDUE MBB 66 CONECT C 3 C2 C4 N CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 H4 CONECT C5 3 C1 C4 C25 CONECT N 3 C CN1 CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 2 C6 C7 CONECT N2 3 C6 C8 HN2 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 N3 C19 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N5 CONECT N3 2 C13 C14 CONECT N4 3 C13 C15 HN4 CONECT C19 3 C14 C18 H19 CONECT N5 3 C18 C20 C23 CONECT N6 3 C21 C22 C24 CONECT C20 4 N5 C21 H201 H202 CONECT C21 4 N6 C20 H211 H212 CONECT C22 4 N6 C23 H221 H222 CONECT C23 4 N5 C22 H231 H232 CONECT C24 4 N6 H241 H242 H243 CONECT CN1 4 N HN11 HN12 HN13 CONECT CN2 4 N HN21 HN22 HN23 CONECT C25 4 C5 H251 H252 H253 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MBB 66 HETNAM MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPER HETNAM 2 MBB AZINYL)-2,5'-BI-BENZIMIDAZOLE FORMUL MBB C28 H31 N7 RESIDUE MBC 42 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C7 CONECT O4 2 C3 C5 CONECT C5 3 C1 O4 C6 CONECT C6 3 C5 C8 C12 CONECT C7 3 C3 N13 N16 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT N13 3 C7 C14 HN13 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 N16 C17 CONECT N16 2 C7 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C18 N25 N26 CONECT C22 3 C10 N23 N24 CONECT N23 2 C22 HN23 CONECT N24 3 C22 H241 H242 CONECT N25 2 C21 HN25 CONECT N26 3 C21 H261 H262 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HN25 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET MBC 42 HETSYN MBC DB 293 HETNAM MBC 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMI HETNAM 2 MBC DAZOLE-5-CARBOXIMIDAMIDE FORMUL MBC C19 H16 N6 O1 RESIDUE MBD 17 CONECT CA1 3 OA1 CA2 CA6 CONECT OA1 2 CA1 HA1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 CB3 CA4 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT HA1 1 OA1 CONECT HA2 1 OA2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 END HET MBD 17 HETSYN MBD 3-METHYL-BENZENE-1,2-DIOL HETNAM MBD 3-METHYLCATECHOL FORMUL MBD C7 H8 O2 RESIDUE MBF 23 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 O5 HA CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET MBF 23 HETNAM MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE FORMUL MBF C6 H11 F1 O5 RESIDUE MBG 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MBG 27 HETNAM MBG METHYL-BETA-GALACTOSE FORMUL MBG C7 H14 O6 RESIDUE MBH 29 CONECT N1 4 N2 C C1M CA2 CONECT N2 3 N1 HN21 HN22 CONECT C 4 N1 C1 H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT CA2 4 N1 CA1 HA21 HA22 CONECT CA1 3 CA2 O OXT CONECT O 1 CA1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT OXT 2 CA1 HXT CONECT HXT 1 OXT END HET MBH 29 HETNAM MBH (1R)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium FORMUL MBH C10 H15 N2 O2 1+ RESIDUE MBM 70 CONECT C 3 C1 N1 H CONECT N 2 C3 C10 CONECT O 1 C4 CONECT C1 3 C C2 H1 CONECT N1 2 C C5 CONECT O1 2 C7 C15 CONECT C2 3 C1 C6 H2 CONECT N2 3 C3 C4 HN2 CONECT O2 1 C18 CONECT C3 3 N N2 N3 CONECT N3 3 C3 C24 HN3 CONECT O3 1 C23 CONECT C4 3 O N2 C6 CONECT N4 3 C16 C18 C19 CONECT C5 3 N1 C6 H5 CONECT N5 3 C17 C23 C25 CONECT C6 3 C2 C4 C5 CONECT C7 3 O1 C8 C9 CONECT C8 3 C7 C12 H8 CONECT C9 4 C7 H9 H9A H9B CONECT C10 3 N C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 C15 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O1 C12 C14 CONECT C16 4 N4 C20 H16 H16A CONECT C17 4 N5 C18 H17 H17A CONECT C18 3 O2 N4 C17 CONECT C19 4 N4 C21 H19 H19A CONECT C20 4 C16 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 4 C24 C26 H22 H22A CONECT C23 3 O3 N5 C24 CONECT C24 4 N3 C22 C23 H24 CONECT C25 4 N5 C27 H25 H25A CONECT C26 4 C22 C27 H26 H26A CONECT C27 4 C25 C26 H27 H27A CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET MBM 70 HETNAM MBM N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-o HETNAM 2 MBM xo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyr HETNAM 3 MBM idine-3-carboxamide FORMUL MBM C28 H32 N6 O4 RESIDUE MBN 15 CONECT C 4 C1 H1 H2A H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET MBN 15 HETNAM MBN TOLUENE FORMUL MBN C7 H8 RESIDUE MBO 15 CONECT HG 1 CE1 CONECT CE1 3 HG CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 CZ CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT CZ 3 CE4 OZ1 OZ2 CONECT OZ1 1 CZ CONECT OZ2 2 CZ HZ2 CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE5 1 CE5 CONECT HE6 1 CE6 CONECT HZ2 1 OZ2 END HET MBO 15 HETNAM MBO MERCURIBENZOIC ACID FORMUL MBO C7 H5 Hg1 O2 RESIDUE MBP 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 3 O4' C2' C60 CONECT O4' 1 C4' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C2' 4 C4' C3' C12 H2' CONECT C12 4 C2' H121 H122 H123 CONECT N9 2 C4 C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H2' 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H7 1 N7 CONECT H8 1 C8 END HET MBP 30 HETNAM MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-B HETNAM 2 MBP UTANOL FORMUL MBP C10 H13 N5 O2 RESIDUE MBQ 50 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CQ1 HB2 HB3 CONECT CQ1 3 CB CQ2 CQ6 CONECT CQ2 3 CQ1 OQ2 CQ3 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 OQ4 CQ5 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 CAD HQ5 CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC OAA HAB CONECT OAA 1 CAB CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAM CAH CONECT CAM 3 CAG CAL HAM CONECT CAL 3 CAM CAJ HAL CONECT CAJ 3 CAL CAK CAI CONECT CAK 4 CAJ HAK3 HAK2 HAK1 CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI HAH CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HQ2 1 OQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 OQ4 CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK3 1 CAK CONECT HAK2 1 CAK CONECT HAK1 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HO1 1 OXT END HET MBQ 50 HETNAM MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-E HETNAM 2 MBQ NYL}AMINO)-L-TYROSINE FORMUL MBQ C20 H22 N2 O6 RESIDUE MBR 5 CONECT C1 4 BR2 BR1 BR3 H1 CONECT BR2 1 C1 CONECT BR1 1 C1 CONECT BR3 1 C1 CONECT H1 1 C1 END HET MBR 5 HETNAM MBR TRIBROMOMETHANE FORMUL MBR C1 H1 Br3 RESIDUE MBS 49 CONECT C5 4 O6 H51 H52 H53 CONECT O6 2 C5 C16 CONECT C16 4 O6 C12 H161 H162 CONECT C12 2 C16 C4 CONECT C4 2 C12 C3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 N1 H21 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO11 CONECT N1 3 C2 S11 HN1 CONECT S11 4 N1 O3 O4 C21 CONECT O3 1 S11 CONECT O4 1 S11 CONECT C21 3 S11 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C6 3 C24 C32 C36 CONECT C32 3 C6 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 H351 CONECT C36 3 C6 C35 H361 CONECT O5 2 C34 C7 CONECT C7 4 O5 H71 H72 H73 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT HO11 1 O1 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MBS 49 HETNAM MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO- HETNAM 2 MBS 6-METHOXY-HEX-4-YNOIC ACID FORMUL MBS C20 H21 N1 O6 S1 RESIDUE MBT 38 CONECT C1 3 C2 N6 C14 CONECT C2 3 C1 S3 C11 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 C7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 N15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 H11 CONECT C12 3 C11 C13 N18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C13 H14 CONECT N15 3 C8 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 4 N15 H171 H172 H173 CONECT N18 3 C12 C19 C20 CONECT C19 4 N18 H191 H192 H193 CONECT C20 4 N18 H201 H202 H203 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET MBT 38 HETSYN MBT METHYLENE BLUE HETNAM MBT 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM FORMUL MBT C16 H18 N3 S1 1+ RESIDUE MBV 81 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 3 N1 C3 C5 CONECT C2 3 C1 C3 C1A CONECT C3 3 C4 C2 C2A CONECT C1A 4 C2 H1A1 H1A2 H1A3 CONECT C2A 4 C3 C3A H2A1 H2A2 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N2 C7 CONECT N2 2 C6 C9 CONECT C9 3 N2 C8 C10 CONECT C7 3 C6 C8 C1B CONECT C8 3 C9 C7 C6B CONECT C1B 4 C7 C2B H1B1 H1B2 CONECT C6B 4 C8 H6B1 H6B2 H6B3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N3 C12 CONECT N3 3 C11 C14 HN3 CONECT C14 3 N3 C13 C15 CONECT C12 3 C11 C13 C6C CONECT C13 3 C14 C12 C1C CONECT C6C 4 C12 H6C1 H6C2 H6C3 CONECT C1C 4 C13 C2C H1C1 H1C2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N4 C17 CONECT N4 3 C16 C19 HN4 CONECT C19 3 N4 C18 O20 CONECT C17 3 C16 C18 C2D CONECT C18 3 C19 C17 C1D CONECT C2D 4 C17 C3D H2D1 H2D2 CONECT C1D 4 C18 H1D1 H1D2 H1D3 CONECT O20 1 C19 CONECT C3A 4 C2A H3A1 H3A2 H3A3 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 3 C2B O4B O5B CONECT O4B 2 C3B H4B CONECT O5B 1 C3B CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 3 C2C O4C O5C CONECT O4C 2 C3C H4C CONECT O5C 1 C3C CONECT C3D 4 C2D H3D1 H3D2 H3D3 CONECT HN1 1 N1 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HC5 1 C5 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 O4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H4C 1 O4C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3D3 1 C3D END HET MBV 81 HETNAM MBV MESOBILIVERDIN IV ALPHA FORMUL MBV C33 H38 N4 O6 RESIDUE MBY 35 CONECT O6 2 C6 H17 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C6 C4 S7 CONECT C9 3 C4 C8 C7 CONECT C8 3 C9 S7 H3 CONECT S7 2 C5 C8 CONECT C7 4 C9 N4' H4 H5 CONECT N4' 3 C7 C4' C1' CONECT C4' 4 N4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C3' O2' C1' H13 CONECT O2' 2 C2' H14 CONECT C1' 4 N4' C2' H15 H16 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' CONECT H15 1 C1' CONECT H16 1 C1' CONECT H17 1 O6 END HET MBY 35 HETNAM MBY (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d] HETNAM 2 MBY pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol FORMUL MBY C12 H15 N3 O4 S1 RESIDUE MBZ 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO'3 CONECT C1' 4 C2' O4' N1 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT C5M 4 C6 H71 H72 H73 CONECT C6 3 C5M C7 C12 CONECT C7 3 C6 N7 C9 CONECT N7 2 C7 C8 CONECT C8 3 N7 N1 H8 CONECT N1 3 C1' C8 C9 CONECT C9 3 C7 N1 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO'3 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET MBZ 39 HETNAM MBZ 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MON HETNAM 2 MBZ OPHOSPHATE FORMUL MBZ C13 H17 N2 O6 P1 RESIDUE MC 39 CONECT C51 3 C5 C81 N4 CONECT C5 3 C51 C6 O5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 N7 CONECT C8 3 C7 C81 O8 CONECT C81 3 C51 C8 C9 CONECT C9 3 C81 C91 C10 CONECT C91 3 C9 N4 C1 CONECT C11 4 C6 H111 H112 H113 CONECT N4 3 C51 C91 C3 CONECT N7 3 C7 H71 H72 CONECT O5 1 C5 CONECT O8 1 C8 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 C12 CONECT C12 3 O10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT C1 4 C91 C2 O0 H1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 N4 C2 H31 H32 CONECT N1 3 C2 H11 H12 CONECT O0 2 C1 H0 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H0 1 O0 END HET MC 39 HETSYN MC CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO- HETSYN 2 MC 2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMET HETSYN 3 MC HYL ESTER HETNAM MC 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE FORMUL MC C14 H16 N4 O5 RESIDUE MC1 58 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C6 C10 CONECT C3 4 C2 N4 C11 H14 CONECT N4 3 C3 C5 H13 CONECT C5 4 S1 N4 C9 H12 CONECT C6 4 C2 H16 H17 H18 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C5 C7 N14 H11 CONECT C10 4 C2 H19 H20 H21 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 1 C11 CONECT N14 3 C9 C15 H10 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 O25 CONECT C19 3 C18 C20 H6 CONECT C20 3 C19 C21 H5 CONECT C21 3 C20 C22 H4 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H241 H242 H243 CONECT O25 2 C18 C26 CONECT C26 4 O25 H7 H8 H9 CONECT N 3 CA H H2 CONECT CA 4 N CB C H24 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H14 1 C3 CONECT H13 1 N4 CONECT H12 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H11 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H10 1 N14 CONECT H6 1 C19 CONECT H5 1 C20 CONECT H4 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H 1 N CONECT H2 1 N CONECT H24 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET MC1 58 HETNAM MC1 METHICILLIN ACYL-SERINE FORMUL MC1 C20 H25 N3 O9 S1 2- RESIDUE MC2 63 CONECT O2 1 C11 CONECT C11 3 O2 N6 C10 CONECT N6 3 C11 C19 HN6 CONECT C19 3 N6 C21 C17 CONECT C21 3 C19 C20 H21 CONECT C20 3 C21 C25 C18 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C18 3 C20 C22 C16 CONECT C22 3 C23 C18 H22 CONECT C17 3 C19 C16 H17 CONECT C16 3 C18 C17 H16 CONECT C10 4 C11 C12 N2 H10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 N5 N4 CONECT N5 2 C15 HN5 CONECT N4 3 C15 HN41 HN42 CONECT N2 3 C10 C2 HN2 CONECT C2 3 N2 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 N1 C3 H1 CONECT N1 3 C1 HN11 HN12 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C8 H9 CONECT C8 3 C9 C6 H8 CONECT C6 3 C4 C8 H6 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 END HET MC2 63 HETNAM MC2 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE FORMUL MC2 C25 H30 N6 O2 RESIDUE MC3 118 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET MC3 118 HETNAM MC3 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE FORMUL MC3 C36 H72 N1 O8 P1 RESIDUE MC4 96 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4 H4A H4B CONECT N1A 2 C2A C6A CONECT O1A 2 P1A HO1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4BA CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C52 4 C2 H52 H52A H52B CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 xxCONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4BA 1 C4B CONECT HN4P 1 N4P CONECT H52 1 C52 CONECT H52A 1 C52 xxCONECT HO5A 1 O5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P xxCONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A xxCONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT H52B 1 C52 END HET MC4 96 HETNAM MC4 2-METHYLACETOACETYL COA FORMUL MC4 C26 H41 N7 O18 P3 S1 1- RESIDUE MC5 43 CONECT F 1 C20 CONECT N 3 C14 C16 HN CONECT S 2 C13 C16 CONECT C1 3 C2 C3 C4 CONECT O1 2 C7 C18 CONECT C2 3 C1 C6 C8 CONECT O2 1 C14 CONECT C3 3 C1 C9 H3 CONECT O3 1 C16 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C11 C12 CONECT C6 3 C2 C7 H6 CONECT C7 3 O1 C6 C9 CONECT C8 3 C2 C11 H8 CONECT C9 3 C3 C7 H9 CONECT C10 3 C15 C21 H10 CONECT C11 3 C5 C8 H11 CONECT C12 4 C5 C13 H12 H12A CONECT C13 4 S C12 C14 H13 CONECT C14 3 N O2 C13 CONECT C15 3 C10 C17 H15 CONECT C16 3 N S O3 CONECT C17 3 C15 C20 H17 CONECT C18 4 O1 C19 H18 H18A CONECT C19 3 C18 C20 C21 CONECT C20 3 F C17 C19 CONECT C21 3 C10 C19 H21 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 END HET MC5 43 HETSYN MC5 Netoglitazone HETNAM MC5 (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl) HETNAM 2 MC5 -1,3-thiazolidine-2,4-dione FORMUL MC5 C21 H16 F1 N1 O3 S1 RESIDUE MC8 76 CONECT N1 3 C2 N5 S32 CONECT C2 3 N1 N3 O35 CONECT N3 3 C2 C4 C36 CONECT C4 3 N3 N5 C41 CONECT N5 2 N1 C4 CONECT N6 2 C7 C27 CONECT C7 3 N6 S8 N28 CONECT S8 2 C7 C9 CONECT C9 3 S8 C27 H9 CONECT C10 4 C11 C13 N15 H10 CONECT C11 3 C10 O14 H11 CONECT N12 2 C13 C29 CONECT C13 4 C10 N12 H13 H13A CONECT O14 1 C11 CONECT N15 3 C10 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 C27 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 4 O20 C22 C23 C24 CONECT C22 3 C21 O25 O26 CONECT C23 4 C21 H23 H23A H23B CONECT C24 4 C21 H24 H24A H24B CONECT O25 1 C22 CONECT O26 2 C22 HO26 CONECT C27 3 N6 C9 C18 CONECT N28 3 C7 HN28 HN2A CONECT C29 3 N12 O30 N31 CONECT O30 2 C29 O33 CONECT N31 3 C29 S32 HN31 CONECT S32 4 N1 N31 O33 O34 CONECT O33 2 O30 S32 CONECT O34 2 S32 HO34 CONECT O35 1 C2 CONECT C36 4 N3 C37 H36 H36A CONECT C37 4 C36 C38 O39 H37 CONECT C38 4 C37 O40 H38 H38A CONECT O39 2 C37 HO39 CONECT O40 2 C38 HO40 CONECT C41 3 C4 N42 C46 CONECT N42 2 C41 C43 CONECT C43 3 N42 C44 H43 CONECT C44 3 C43 C45 O48 CONECT C45 3 C44 C46 O47 CONECT C46 3 C41 C45 H46 CONECT O47 2 C45 HO47 CONECT O48 2 C44 HO48 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO26 1 O26 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN31 1 N31 CONECT HO34 1 O34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT HO40 1 O40 CONECT H43 1 C43 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT HO48 1 O48 END HET MC8 76 HETSYN MC8 MC-1 HETNAM MC8 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R HETNAM 2 MC8 ,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypy HETNAM 3 MC8 ridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3- HETNAM 4 MC8 hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]ami HETNAM 5 MC8 no}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-m HETNAM 6 MC8 ethylpropanoic acid FORMUL MC8 C23 H28 N10 O13 S2 RESIDUE MC9 70 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C22 C21 H20 CONECT C22 3 C20 C23 H22 CONECT C24 4 C25 O3 C23 H24 CONECT C21 4 C20 H211 H212 H213 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C25 C26 H271 H272 CONECT O3 2 C24 HO3 CONECT C23 3 C22 C24 H23 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO3 1 O3 CONECT H23 1 C23 END HET MC9 70 HETSYN MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5, HETSYN 2 MC9 7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22-ENE HETSYN 3 MC9 -26,27-DEHYDROVITAMIN D3 HETNAM MC9 CALCIPOTRIOL FORMUL MC9 C27 H40 O3 RESIDUE MCA 95 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 HOC CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 HOM CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA H91 H92 H93 CONECT CP8 4 CPA H81 H82 H83 CONECT OP3 2 CP7 HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 H51 H52 CONECT CP4 4 CP5 CP3 H41 H42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 H21 H22 CONECT CP1 4 CP2 S H11 H12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 HOW CONECT O33 2 P3 HOX CONECT S 2 CP1 CS1 CONECT CS1 3 S OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 H31 H32 H33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOC 1 O12 xxCONECT HOM 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT H7 1 CP7 CONECT H91 1 CP9 CONECT H92 1 CP9 CONECT H93 1 CP9 CONECT H81 1 CP8 CONECT H82 1 CP8 CONECT H83 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT H51 1 CP5 CONECT H52 1 CP5 CONECT H41 1 CP4 CONECT H42 1 CP4 CONECT HN1 1 NP1 CONECT H21 1 CP2 CONECT H22 1 CP2 CONECT H11 1 CP1 CONECT H12 1 CP1 xxCONECT HOW 1 O32 xxCONECT HOX 1 O33 CONECT HS2 1 CS2 CONECT H31 1 CS3 CONECT H32 1 CS3 CONECT H33 1 CS3 CONECT HO4 1 OS4 END HET MCA 95 HETNAM MCA METHYLMALONYL-COENZYME A FORMUL MCA C25 H40 N7 O19 P3 S1 RESIDUE MCB 7 CONECT CA 4 C HA1 HA2 HA1A CONECT C 3 CA O H CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA1A 1 CA CONECT H 1 C END HET MCB 7 HETNAM MCB METHYLENE CARBONYL GROUP FORMUL MCB C2 H4 O1 RESIDUE MCD 97 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 CPS HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CPS 4 CP1 CS1 HPS1 HPS2 CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT HPS1 1 CPS CONECT HPS2 1 CPS CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET MCD 97 HETNAM MCD METHYLMALONYL(CARBADETHIA)-COENZYME A FORMUL MCD C26 H42 N7 O19 P3 RESIDUE MCE 8 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 CL H21 H22 CONECT CL 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 END HET MCE 8 HETNAM MCE CHLOROETHYL GROUP FORMUL MCE C2 H5 Cl1 RESIDUE MCF 39 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C7 C9 H8 CONECT C7 4 C8 N6 H7 H7A CONECT N6 3 C7 C5 HN6 CONECT C5 3 N6 N4 H5 CONECT N4 2 C5 C10 CONECT C10 3 N4 C9 N3 CONECT C9 3 C8 C10 N1 CONECT N1 2 C9 C2 CONECT C2 3 N1 N3 H2 CONECT N3 3 C10 C2 C1S CONECT C1S 4 N3 C2S O4S H1S CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HO2S CONECT O4S 2 C1S C4S CONECT C4S 4 O4S C3S C5S H4S CONECT C3S 4 C2S C4S O3S H3S CONECT O3S 2 C3S HO3S CONECT C5S 4 C4S S5S H5S H5SA CONECT S5S 2 C5S C6S CONECT C6S 4 S5S H6S H6SA H6SB CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN6 1 N6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT HO2S 1 O2S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT HO3S 1 O3S CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT H6S 1 C6S CONECT H6SA 1 C6S CONECT H6SB 1 C6S END HET MCF 39 HETNAM MCF (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8 HETNAM 2 MCF -tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol FORMUL MCF C12 H18 N4 O4 S1 RESIDUE MCG 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT CD1 3 CG1 CE HD1 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD1 CD2 CZ CONECT CZ 3 CE OH2 OH1 CONECT OH2 2 CZ HH2 CONECT OH1 1 CZ CONECT O 1 C CONECT OXT 2 C HT CONECT CM 4 CA HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH2 1 OH2 CONECT HT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MCG 26 HETSYN MCG 4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID HETNAM MCG (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE FORMUL MCG C10 H11 N1 O4 RESIDUE MCH 5 CONECT C1 4 CL2 CL1 CL3 H1 CONECT CL2 1 C1 CONECT CL1 1 C1 CONECT CL3 1 C1 CONECT H1 1 C1 END HET MCH 5 HETSYN MCH Chloroform CHCl3 HETNAM MCH trichloromethane FORMUL MCH C1 H1 Cl3 RESIDUE MCI 48 CONECT C2 3 C1 C3 C12 CONECT C1 3 C2 C6 H11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C12 4 C2 C13 H121 H122 CONECT C13 4 C12 C16 H131 H132 CONECT C16 4 C13 C19 C23 H161 CONECT C19 4 C16 S20 H191 H192 CONECT S20 2 C19 HS CONECT C23 3 C16 O25 N26 CONECT O25 1 C23 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 C31 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT C31 3 C27 C33 S36 CONECT C33 3 C31 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 S36 C37 CONECT S36 2 C31 C35 CONECT C37 4 C35 N38 H371 H372 CONECT N38 3 C37 C41 N44 CONECT C41 3 N38 N42 H411 CONECT N42 2 C41 N43 CONECT N43 2 N42 N44 CONECT N44 2 N38 N43 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HS 1 S20 CONECT H30 1 O30 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H411 1 C41 END HET MCI 48 HETSYN MCI MERCAPTOCARBOXYLATE INHIBITOR HETNAM MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1- HETNAM 2 MCI YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID FORMUL MCI C19 H19 N5 O3 S2 RESIDUE MCJ 78 CONECT C1 3 O1 C4 C16 CONECT N1 3 C19 C22 HN1 CONECT O1 2 C1 H28 CONECT C3 3 O3 C6 C18 CONECT N3 3 C21 C24 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 C1 O4 C7 CONECT O4 2 C4 H29 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C7 3 C4 C10 H7 CONECT O7 1 C19 CONECT C9 3 C6 C12 H9 CONECT O9 1 C21 CONECT C10 3 C7 C13 H10 CONECT O10 1 C25 CONECT C12 3 C9 C15 H12 CONECT O12 1 C27 CONECT C13 3 C10 C16 H13 CONECT O14 2 C27 HO14 CONECT C15 3 C12 C18 H15 CONECT O15 2 C25 C30 CONECT C16 3 C1 C13 C19 CONECT C18 3 C3 C15 C21 CONECT C19 3 N1 O7 C16 CONECT C21 3 N3 O9 C18 CONECT C22 4 N1 C25 C32 H22 CONECT C24 4 N3 C27 C30 H24 CONECT C25 3 O10 O15 C22 CONECT C27 3 O12 O14 C24 CONECT C30 4 O15 C24 H30 H30A CONECT C32 4 C22 O33 H32 H32A CONECT O33 2 C32 C34 CONECT C34 3 O33 O35 C36 CONECT O35 1 C34 CONECT C36 4 C34 N37 C38 H36 CONECT N37 3 C36 C40 HN37 CONECT C38 4 C36 O39 H38 H38A CONECT O39 2 C38 HO39 CONECT C40 3 N37 O41 C42 CONECT O41 1 C40 CONECT C42 3 C40 C43 C47 CONECT C43 3 C42 C44 O48 CONECT C44 3 C43 C45 O49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT O48 2 C43 HO48 CONECT O49 2 C44 HO49 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H36 1 C36 CONECT HN37 1 N37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO48 1 O48 CONECT HO49 1 O49 CONECT H28 1 O1 CONECT H29 1 O4 END HET MCJ 78 HETNAM MCJ N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihy HETNAM 2 MCJ droxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl HETNAM 3 MCJ )carbonyl]-L-seryl}oxy)propanoyl]-D-serine FORMUL MCJ C30 H29 N3 O16 RESIDUE MCK 64 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 O11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C12 HN9 CONECT O10 2 C2 HO10 CONECT O11 2 C3 HO11 CONECT C12 4 N9 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 4 C12 O15 H14 H14A CONECT O15 2 C14 C24 CONECT O16 1 C13 CONECT O17 2 C13 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 N20 C21 H19 CONECT N20 3 C19 C29 HN20 CONECT C21 3 C19 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT C24 3 O15 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 N27 C28 H26 CONECT N27 3 C26 HN27 HN2A CONECT C28 4 C26 O45 H28 H28A CONECT C29 3 N20 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 O37 CONECT C33 3 C32 C34 O38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O37 2 C32 HO37 CONECT O38 2 C33 HO38 CONECT O45 2 C28 HO45 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT HO23 1 O23 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HO37 1 O37 CONECT HO38 1 O38 CONECT HO45 1 O45 END HET MCK 64 HETNAM MCK N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihy HETNAM 2 MCK droxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L- HETNAM 3 MCK serine FORMUL MCK C23 H25 N3 O13 RESIDUE MCL 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX1 HZ CONECT CX1 4 NZ C1 CX2 HX1 CONECT C1 4 CX1 H11 H12 H13 CONECT CX2 3 CX1 O1 O2 CONECT O1 2 CX2 HO1 CONECT O2 1 CX2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HX1 1 CX1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET MCL 33 HETNAM MCL NZ-(1-CARBOXYETHYL)-LYSINE FORMUL MCL C9 H18 N2 O4 RESIDUE MCM 22 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C2 C9 CONECT C2 3 CA C3 H2 CONECT C3 3 C2 C7 O1 CONECT C4 3 C5 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 CA C8 H9 CONECT C10 4 C6 H101 H102 H103 CONECT O1 2 C3 C4 CONECT O2 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MCM 22 HETSYN MCM 7-AMINO-4-METHYLCOUMARIN HETNAM MCM 7-AMINO-4-METHYL-CHROMEN-2-ONE FORMUL MCM C10 H9 N1 O2 RESIDUE MCN 66 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2D O4D H1' CONECT C2D 4 C1' O2' C3' H2' CONECT O2' 2 C2D HO2' CONECT C3' 4 C2D C4D O3' H3' CONECT C4D 4 C3' O4D C5' H4' CONECT O4D 2 C1' C4D CONECT O3' 2 C3' HO3' CONECT C5' 4 C4D O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' H101 H102 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' S8' C7' CONECT S8' 2 C8' HS8 CONECT C7' 3 C8' S7' C6' CONECT S7' 2 C7' HS7 CONECT C6' 3 C7' C7 N5' CONECT C7 3 C6' O9' N8' CONECT O9' 2 C9' C7 CONECT N5' 2 C6' C4A CONECT C4A 3 N5' C4B C4' CONECT N8' 2 C7 C4B CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN21 HN22 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' HO4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2D CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4D CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9' 1 C9' CONECT HS8 1 S8' CONECT HS7 1 S7' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO4 1 O4' END HET MCN 66 HETNAM MCN PTERIN CYTOSINE DINUCLEOTIDE FORMUL MCN C19 H22 N8 O13 P2 S2 RESIDUE MCO 29 CONECT O2 1 C9 CONECT C9 3 O2 O3 C8 CONECT O3 2 C9 HO31 CONECT C8 4 C9 C7 N HC81 CONECT C7 4 C8 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 N HC51 HC52 CONECT N 3 C8 C5 C4 CONECT C4 3 N O1 C2 CONECT O1 1 C4 CONECT C2 4 C4 C3 C1 HC21 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C1 4 C2 S HC11 HC12 CONECT S 2 C1 HS1 CONECT HO31 1 O3 CONECT HC81 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HS1 1 S END HET MCO 29 HETNAM MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXY HETNAM 2 MCO LIC ACID FORMUL MCO C9 H15 N1 O3 S1 RESIDUE MCP 23 CONECT N 3 C1 C5 HN CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C6 3 C1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT C7 4 C3 H71 H72 H73 CONECT HN 1 N CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MCP 23 HETNAM MCP 2-CARBOXY-4-METHYLPIPERIDINE FORMUL MCP C7 H13 N1 O2 RESIDUE MCR 9 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 S2 H21 H22 CONECT S2 2 C2 HS2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS2 1 S2 END HET MCR 9 HETSYN MCR MERCAPTOACETIC ACID HETNAM MCR SULFANYLACETIC ACID FORMUL MCR C2 H4 O2 S1 RESIDUE MCS 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SAI HBC1 HBC2 CONECT SAI 2 CB CAK CONECT CAK 3 SAI OAC CAG CONECT OAC 1 CAK CONECT CAG 4 CAK CAJ HAG1 HAG2 CONECT CAJ 3 CAG OAE OAB CONECT OAE 2 CAJ HAE CONECT OAB 1 CAJ CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 OAE END HET MCS 22 HETNAM MCS MALONYL CYSTEINE FORMUL MCS C6 H9 N1 O5 S1 RESIDUE MCT 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 H1 H2A H3 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3 1 C END HET MCT 17 HETSYN MCT 4-METHYL-1,2-BENZENEDIOL HETNAM MCT 4-METHYLCATECHOL FORMUL MCT C7 H8 O2 RESIDUE MCU 29 CONECT C4A 4 O4 H1 H2 H3 CONECT O4 2 C4A C4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H5 CONECT O3 2 C3 H6 CONECT C2 4 C3 O2 C1 H7 CONECT O2 2 C2 H8 CONECT C1 4 C2 O1 O5 H9 CONECT O1 2 C1 H10 CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H11 CONECT C6 3 C5 O6 O6A CONECT O6 1 C6 CONECT O6A 2 C6 C6A CONECT C6A 4 O6A H12 H13 H14 CONECT H1 1 C4A CONECT H2 1 C4A CONECT H3 1 C4A CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C2 CONECT H8 1 O2 CONECT H9 1 C1 CONECT H10 1 O1 CONECT H11 1 C5 CONECT H12 1 C6A CONECT H13 1 C6A CONECT H14 1 C6A END HET MCU 29 HETNAM MCU methyl 4-O-methyl-beta-D-glucopyranuronate FORMUL MCU C8 H14 O7 RESIDUE MCV 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAO CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 OAN HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAF CAP HAE CONECT CAF 3 CAE CAU HAF CONECT CAG 3 SAO CAT HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 4 CAJ CAR HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT OAM 2 CAA CAP CONECT OAN 2 CAB CAU CONECT SAO 2 C4 CAG CONECT CAP 3 CAE CAH OAM CONECT CAR 3 CAH CAI CAU CONECT CAT 3 C5 CAG CAJ CONECT CAU 3 CAF OAN CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET MCV 41 HETNAM MCV 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine HETNAM 2 MCV -2,4-diamine FORMUL MCV C16 H18 N4 O2 S1 RESIDUE MCW 16 CONECT C7 4 O3 H7 H7A H7B CONECT O3 2 C7 C6 CONECT C6 3 O3 C5 C4 CONECT C5 3 C6 C3 H5 CONECT C3 3 C5 O1 C1 CONECT O1 1 C3 CONECT C1 3 C3 C2 H1 CONECT C2 3 C1 C4 H2 CONECT C4 3 C6 C2 O2 CONECT O2 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET MCW 16 HETNAM MCW 2-methoxycyclohexa-2,5-diene-1,4-dione FORMUL MCW C7 H6 O3 RESIDUE MCX 91 CONECT C1 3 O2 N3 N11 CONECT O2 1 C1 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 H2 H3 H4 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C4 C9 H13 H14 CONECT N11 3 C1 C12 H15 CONECT C12 4 N11 C13 C17 H16 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H17 H18 H19 CONECT C15 4 C13 H20 H21 H22 CONECT C16 4 C13 H23 H24 H25 CONECT C17 3 C12 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C21 CONECT C20 4 N19 C23 H26 H27 CONECT C21 4 N19 C22 C27 H28 CONECT C22 4 C21 C23 C24 H29 CONECT C23 4 C20 C22 C24 H30 CONECT C24 4 C22 C23 C25 C26 CONECT C25 4 C24 H31 H32 H33 CONECT C26 4 C24 H34 H35 H36 CONECT C27 3 C21 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H37 CONECT C30 4 N29 C31 C37 H38 CONECT C31 4 C30 C32 H39 H40 CONECT C32 4 C31 C33 C34 H41 CONECT C33 4 C32 C35 H42 H43 CONECT C34 4 C32 C35 H44 H45 CONECT C35 4 C33 C34 H46 H47 CONECT O36 2 C37 H48 CONECT C37 4 C30 O36 C40 H49 CONECT O38 1 C40 CONECT C40 3 C37 O38 N39 CONECT N39 3 C40 H50 H51 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 N11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 N29 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C32 CONECT H42 1 C33 CONECT H43 1 C33 CONECT H44 1 C34 CONECT H45 1 C34 CONECT H46 1 C35 CONECT H47 1 C35 CONECT H48 1 O36 CONECT H49 1 C37 CONECT H50 1 N39 CONECT H51 1 N39 END HET MCX 91 HETSYN MCX Boceprevir derivative, bound form HETNAM MCX (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4- HETNAM 2 MCX oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyc HETNAM 3 MCX lohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2 HETNAM 4 MCX -carboxamide FORMUL MCX C30 H51 N5 O5 RESIDUE MCY 32 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' HO5' CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO5' 1 O5' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A END HET MCY 32 HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE FORMUL MCY C10 H15 N3 O4 RESIDUE MCZ 72 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 O22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 O28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O28 2 C25 HO28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO28 1 O28 END HET MCZ 72 HETSYN MCZ Maxacalcitol HETNAM MCZ (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methyl HETNAM 2 MCZ butoxy)-9,10-secopregna-5,7,10-triene-1,3-diol FORMUL MCZ C26 H42 O4 RESIDUE MD0 24 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG CG2 HB CONECT CD 4 NE CG HD HDA CONECT NE 3 CD HNE HNEA CONECT CG 4 CB CD HG HGA CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HNEA 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET MD0 24 HETNAM MD0 5-amino-D-isoleucine FORMUL MD0 C6 H14 N2 O2 RESIDUE MD1 73 CONECT PB 4 O3B O1B O2B O3A CONECT O3B 2 PB PA CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C7 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C15 C20 CONECT C15 3 C16 O14 N17 CONECT O14 1 C15 CONECT N17 3 C15 C17 H17 CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 H161 H162 CONECT N18 2 C17 C20 CONECT C20 3 C16 N18 N8 CONECT N8 2 C20 C7 CONECT C7 3 C14 N8 H7 CONECT PA 4 O3B O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 xxCONECT H1B 1 O1B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H17 1 N17 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H7 1 C7 xxCONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET MD1 73 HETNAM MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PT HETNAM 2 MD1 ERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER HETNAM 3 MD1 GUANYLATE ESTER FORMUL MD1 C20 H26 N10 O13 P2 S2 RESIDUE MD2 34 CONECT C1 3 C2 HC11 HC1A CONECT C6 4 C7 N5 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C13 HC12 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 HC3 CONECT C4 4 C3 N5 HC41 HC42 CONECT N5 3 C6 C4 HN5 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 N10 HC91 HC92 CONECT N10 3 C11 C9 HN10 CONECT C13 2 C12 C14 CONECT C14 3 C13 H141 H142 CONECT HC11 1 C1 CONECT HC1A 1 C1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC12 1 C12 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN5 1 N5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 END HET MD2 34 HETSYN MD2 MDL72527 HETNAM MD2 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE FORMUL MD2 C12 H20 N2 RESIDUE MD3 38 CONECT C16 3 C12 C15 H16 CONECT N 3 C02 CA H2 CONECT O05 1 C01 CONECT SG 2 CB C06 CONECT C01 3 O05 C02 O04 CONECT OXT 2 C HXT CONECT C02 3 N C01 O03 CONECT O 1 C CONECT CA 4 N C CB HA CONECT O03 1 C02 CONECT C 3 OXT O CA CONECT O04 2 C01 HO04 CONECT CB 4 SG CA HB2 HB3 CONECT C06 4 SG C07 H06 H06A CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C12 C13 CONECT C11 3 C07 C12 H11 CONECT C12 3 C16 C10 C11 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT H16 1 C16 CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HO04 1 O04 CONECT HB2 1 CB CONECT HB3 1 CB CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET MD3 38 HETNAM MD3 N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cystein HETNAM 2 MD3 e FORMUL MD3 C16 H15 N1 O5 S1 RESIDUE MD5 34 CONECT C 3 OXT CA O CONECT N 3 CA CAB H2 CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT CB 4 CA SAL HB2 HB3 CONECT CAA 3 CAB OAI OAJ CONECT CAB 3 N CAA OAH CONECT OAH 1 CAB CONECT OAI 2 CAA HOAI CONECT OAJ 1 CAA CONECT SAL 2 CB CAM CONECT CAM 4 SAL CAN HAM HAMA CONECT CAN 3 CAM CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS NAT CONECT CAS 3 CAN CAR HAS CONECT NAT 3 CAR OAU OAV CONECT OAU 1 NAT CONECT OAV 1 NAT CONECT O 1 C CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HOAI 1 OAI CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS END HET MD5 34 HETNAM MD5 N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine FORMUL MD5 C12 H12 N2 O7 S1 RESIDUE MD6 22 CONECT C 3 O CA OXT CONECT N 3 CA C3 H2 CONECT O 1 C CONECT CA 4 C N HA2 HA3 CONECT N2 2 C4 C5 CONECT OXT 2 C HXT CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 3 N2 C3 C8 CONECT O4 2 C8 HO4 CONECT C5 3 N2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C4 O4 C7 CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET MD6 22 HETNAM MD6 N-[(3-hydroxypyridin-2-yl)carbonyl]glycine FORMUL MD6 C8 H8 N2 O4 RESIDUE MD7 39 CONECT CAN 4 CAO CAW HAN HANA CONECT CAO 4 CAN CAW HAO HAOA CONECT CAW 4 CAN CAO CAS HAW CONECT CAS 3 CAW OAC CAR CONECT OAC 2 CAS HOAC CONECT CAR 3 CAS CAD CAQ CONECT CAD 2 CAR NAA CONECT NAA 1 CAD CONECT CAQ 3 CAR OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ CAT HNAP CONECT CAT 3 NAP CAK CAJ CONECT CAK 3 CAT CAM HAK CONECT CAM 3 CAK CAV HAM CONECT CAJ 3 CAT CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAM CAL CAU CONECT CAU 3 CAV CAH CAI CONECT CAH 3 CAU CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAU CAG HAI CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAW 1 CAW CONECT HOAC 1 OAC CONECT HNAP 1 NAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET MD7 39 HETSYN MD7 N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacryla HETSYN 2 MD7 mide HETNAM MD7 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxypro HETNAM 2 MD7 p-2-enamide FORMUL MD7 C19 H16 N2 O2 RESIDUE MDA 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C3' O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET MDA 25 HETNAM MDA 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE FORMUL MDA C7 H14 O4 RESIDUE MDB 65 CONECT C 3 O CA NAS CONECT N 3 CA CAG HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA CAC CAD CONECT CAA 4 CB HAA HAAA HAAB CONECT CAC 4 CB HAC HACA HACB CONECT CAD 4 CB HAD HADA HADB CONECT CAG 3 N OAH NAI CONECT OAH 1 CAG CONECT NAI 3 CAG CAJ HNAI CONECT CAJ 3 NAI CAK CAP CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAP HAN CONECT CAP 3 CAJ CAN OAP CONECT OAP 2 CAP CAQ CONECT CAQ 4 OAP HAQ HAQA HAQB CONECT NAS 3 C CAT CAY CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 3 CAT OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU OAX HNAW CONECT OAX 2 NAW HOAX CONECT CAY 4 NAS CAZ HAY HAYA CONECT CAZ 4 CAY CBA CBD HAZ CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CAZ CBC HBD HBDA CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD END HET MDB 65 HETNAM MDB (S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethy HETNAM 2 MDB l)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide FORMUL MDB C22 H34 N4 O5 RESIDUE MDC 49 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 C6 CONECT C5 3 C1 N4 O5 CONECT O5 1 C5 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C13 CONECT O9 1 C9 CONECT O11 2 C12 C28 CONECT C12 3 O11 O12 C13 CONECT O12 1 C12 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C24 H14 CONECT C24 3 C14 C28 C15 CONECT C28 3 O11 C24 C18 CONECT C15 3 C24 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N17 C18 CONECT N17 3 C17 C19 C21 CONECT C18 3 C28 C17 H18 CONECT C19 4 N17 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 N17 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET MDC 49 HETNAM MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARB HETNAM 2 MDC OXAMIDE FORMUL MDC C20 H21 N3 O5 RESIDUE MDD 9 CONECT OA4 1 CA5 CONECT CA5 3 OA4 CA6 HA5 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 3 CA6 OA8 HA7 CONECT OA8 1 CA7 CONECT HA5 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA7 1 CA7 END HET MDD 9 HETNAM MDD MALONALDEHYDE FORMUL MDD C3 H4 O2 RESIDUE MDE 118 CONECT P1A 4 O1A O2A O5B O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H1 CONECT O2B 2 C2B H2 CONECT C3B 4 C4B C2B O3B H3 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7B O8B O9B CONECT O7B 2 P3B H7' CONECT O8B 2 P3B H8' CONECT O9B 1 P3B CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H121 H122 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 3 CBP OAP C9P CONECT OAP 1 CAP CONECT C9P 4 CAP O9P N8P H9 CONECT O9P 2 C9P HO9 CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' SG C6' H5' CONECT SG 2 C5' CB CONECT CB 4 SG CB1 HB1 HB2 CONECT CB1 3 CB OB1 HB11 CONECT OB1 1 CB1 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' H101 H102 H103 xxCONECT HO2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HN7 1 N7A CONECT H8 1 C8A CONECT H1 1 C2B CONECT H2 1 O2B CONECT H3 1 C3B xxCONECT H7' 1 O7B xxCONECT H8' 1 O8B xxCONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H9 1 C9P CONECT HO9 1 O9P CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5' 1 C5' CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MDE 118 HETNAM MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A FORMUL MDE C33 H55 N7 O18 P3 S2 1+ RESIDUE MDF 25 CONECT N 3 CA H H2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ OH1 CONECT CE2 3 CD2 CZ OH2 CONECT CZ 3 CE1 CE2 HZ CONECT OH1 2 CE1 HH1 CONECT OH2 2 CE2 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C CH3 CONECT CH3 4 OXT H31 H32 H33 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HZ 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT H33 1 CH3 END HET MDF 25 HETNAM MDF META, META'-DI-HYDROXY-PHENYLALANINE FORMUL MDF C9 H11 N1 O4 RESIDUE MDG 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MDG 48 HETNAM MDG 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE FORMUL MDG C11 H19 N5 O11 P2 RESIDUE MDH 17 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 3 CA CG HB CONECT CG 4 CB HG1 HG2 HG3 CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET MDH 17 HETNAM MDH N-METHYLDEHYDROBUTYRINE FORMUL MDH C5 H9 N1 O2 RESIDUE MDJ 39 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C3 O21 H20 H20A CONECT O21 2 C20 HO21 CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O8 2 P H17 xxCONECT H16 1 O1P xxCONECT H17 1 O8 END HET MDJ 39 HETNAM MDJ 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 MDJ ranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one FORMUL MDJ C11 H17 N2 O8 P1 RESIDUE MDK 38 CONECT P 4 O1P O2P O5' O7 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C21 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 4 C3 H21 H21A H21B CONECT O2P 2 P H16 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O7 2 P H17 xxCONECT H16 1 O2P xxCONECT H17 1 O7 END HET MDK 38 HETNAM MDK 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 MDK ranosyl)-3-methylpyridin-2(1H)-one FORMUL MDK C11 H17 N2 O7 P1 RESIDUE MDL 69 CONECT N2 3 C6 C1 HN2 CONECT C6 4 N2 C7 C55 H6 CONECT C7 3 C6 O9 N8 CONECT O9 1 C7 CONECT C55 4 C6 C57 H551 H552 CONECT C57 3 C55 C60 C64 CONECT C60 3 C57 C61 H60 CONECT C64 3 C57 C63 H64 CONECT C61 3 C60 C62 H61 CONECT C63 3 C64 C62 H63 CONECT C62 3 C61 C63 H62 CONECT C1 4 N2 H11 H12 H13 CONECT N8 3 C7 C18 C11 CONECT C18 4 N8 C21 C15 H18 CONECT C21 3 C18 O24 N23 CONECT O24 1 C21 CONECT C15 4 C18 C12 H151 H152 CONECT C12 4 C15 C11 H121 H122 CONECT C11 4 N8 C12 H111 H112 CONECT N23 3 C21 C25 HN3 CONECT C25 4 N23 C26 C44 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C30 C31 CONECT C30 3 C27 N33 H30 CONECT C31 3 C27 C32 C37 CONECT C32 3 C31 N33 C34 CONECT N33 3 C30 C32 HN33 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C36 H37 CONECT C44 3 C25 O46 C47 CONECT O46 1 C44 CONECT C47 4 C44 F48 F49 C50 CONECT F48 1 C47 CONECT F49 1 C47 CONECT C50 4 C47 F51 F52 F53 CONECT F51 1 C50 CONECT F52 1 C50 CONECT F53 1 C50 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H60 1 C60 CONECT H64 1 C64 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 C30 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET MDL 69 HETNAM MDL [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAF HETNAM 2 MDL LUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE FORMUL MDL C28 H29 F5 N4 O3 RESIDUE MDM 48 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 4 O1' H7'1 H7'2 H7'3 CONECT O1' 2 C1' C7' CONECT O2' 2 C2' HO2' CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HO2' 1 O2' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET MDM 48 HETNAM MDM METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE FORMUL MDM C13 H24 O11 RESIDUE MDN 15 CONECT O3 2 P1 HO3 CONECT P1 4 O3 O1 O2 C4 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT C4 4 P1 P5 H41 H42 CONECT P5 4 C4 O6 O7 O8 CONECT O6 1 P5 CONECT O7 2 P5 HO7 CONECT O8 2 P5 HO8 xxCONECT HO3 1 O3 xxCONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 END HET MDN 15 HETNAM MDN METHYLENEDIPHOSPHONIC ACID FORMUL MDN C1 H6 O6 P2 RESIDUE MDO 25 CONECT N 3 CA H H2 CONECT CA 4 N C1 CB HCA CONECT C1 3 CA N2 N3 CONECT CB 4 CA HB1 HB2 HB3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 3 CA2 HB21 HB22 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET MDO 25 HETSYN MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE HETNAM MDO {2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro- HETNAM 2 MDO 1H-imidazol-1-yl}acetic acid FORMUL MDO C8 H11 N3 O3 RESIDUE MDP 40 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C10 C11 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O3 C8 C9 H7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 HO9 CONECT C9 4 C7 H91 H92 H93 CONECT C10 3 N2 O10 O11 CONECT O10 1 C10 CONECT O11 2 C10 H11 CONECT C11 4 N2 H111 H112 H113 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET MDP 40 HETNAM MDP N-CARBOXY-N-METHYL-MURAMIC ACID FORMUL MDP C11 H19 N1 O9 RESIDUE MDQ 38 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C20 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1N4 H2N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' C3' H12' H22' CONECT C20 4 N3 O21 H20 H161 CONECT O21 1 C20 CONECT O2P 2 P H15 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT O8 2 P H16 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H20 1 C20 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' xxCONECT H15 1 O2P xxCONECT H16 1 O8 CONECT H161 1 C20 END HET MDQ 38 HETNAM MDQ 2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phospha HETNAM 2 MDQ te) FORMUL MDQ C10 H16 N3 O8 P1 RESIDUE MDR 32 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6 3 C6' N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C1' C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET MDR 32 HETNAM MDR 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE FORMUL MDR C11 H14 N4 O3 RESIDUE MDS 55 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 4 C1 O2 N4 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 C10 H3 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 S1 HN1 CONECT S1 4 N1 O3 O4 N2 CONECT O3 1 S1 CONECT O4 1 S1 CONECT N2 3 S1 C5 HN2 CONECT C5 3 N2 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 N3 C7 H6 CONECT N3 3 C6 HN31 HN32 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S2 H81 H82 CONECT S2 2 C8 C9 CONECT C9 4 S2 H91 H92 H93 CONECT C10 4 C1 C3 O6 H10 CONECT O6 2 C10 HO6 CONECT N4 3 C2 C11 C15 CONECT C11 3 N4 N5 H11 CONECT N5 2 C11 C12 CONECT C12 3 N5 C13 C15 CONECT C13 3 C12 N6 N8 CONECT N6 2 C13 C14 CONECT C14 3 N6 N7 H14 CONECT N7 2 C14 C15 CONECT C15 3 N4 C12 N7 CONECT N8 3 C13 HN81 HN82 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET MDS 55 HETNAM MDS N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE FORMUL MDS C15 H24 N8 O6 S2 RESIDUE MDU 40 CONECT P 4 O1P O2P O5' O9 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C21 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P H14 CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 4 N3 O22 H21 H16 CONECT O22 2 C21 H17 CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H21 1 C21 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT O9 2 P H15 xxCONECT H14 1 O1P xxCONECT H15 1 O9 CONECT H16 1 C21 CONECT H17 1 O22 END HET MDU 40 HETNAM MDU 3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate) FORMUL MDU C11 H17 N2 O9 P1 RESIDUE MDV 42 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C22 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 2 C6 C23 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' C3' H2' H2'A CONECT C22 4 N1 C23 H1 O24 CONECT C23 4 N6 C22 O26 H141 CONECT H1 1 C22 CONECT O26 2 C23 H15 CONECT O2P 2 P H13 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O8 2 P H14 xxCONECT H13 1 O2P xxCONECT H14 1 O8 CONECT O24 2 C22 H16 CONECT H141 1 C23 CONECT H15 1 O26 CONECT H16 1 O24 END HET MDV 42 HETNAM MDV (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 MDV ranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol FORMUL MDV C12 H16 N5 O8 P1 RESIDUE MDW 48 CONECT C3 3 C2 C4 H28 CONECT C2 3 C3 O1 C7 CONECT O1 2 C2 H27 CONECT C7 3 C2 O12 C6 CONECT O12 2 C7 C13 CONECT C13 4 O12 H35 H36 H37 CONECT C6 3 C7 C5 H29 CONECT C5 3 C6 C8 C4 CONECT C8 4 C5 C14 N9 H30 CONECT C14 3 C8 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 O17 H38 CONECT O17 2 N16 H39 CONECT C4 3 C3 C5 C10 CONECT C10 4 C4 C11 H31 H32 CONECT C11 4 C10 N9 H33 H34 CONECT N9 3 C8 C11 S18 CONECT S18 4 N9 O40 O41 C19 CONECT O40 1 S18 CONECT O41 1 S18 CONECT C19 3 S18 C20 C24 CONECT C20 3 C19 C21 H48 CONECT C21 3 C20 C22 H42 CONECT C22 3 C21 O25 C23 CONECT O25 2 C22 C26 CONECT C26 4 O25 H45 H46 H47 CONECT C23 3 C22 C24 H43 CONECT C24 3 C19 C23 H44 CONECT H28 1 C3 CONECT H27 1 O1 CONECT H35 1 C13 CONECT H36 1 C13 CONECT H37 1 C13 CONECT H29 1 C6 CONECT H30 1 C8 CONECT H38 1 N16 CONECT H39 1 O17 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H48 1 C20 CONECT H42 1 C21 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H43 1 C23 CONECT H44 1 C24 END HET MDW 48 HETSYN MDW 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3 HETSYN 2 MDW ,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAM HETSYN 3 MDW IDE HETNAM MDW (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFON HETNAM 2 MDW YL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE FORMUL MDW C18 H20 N2 O7 S1 RESIDUE MDX 36 CONECT O1 1 C11 CONECT C11 3 O1 O2 C10 CONECT O2 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET MDX 36 HETNAM MDX 11-MERCAPTOUNDECANOIC ACID FORMUL MDX C11 H22 O2 S1 RESIDUE MDY 39 CONECT CAA 4 OAP HAA HAAA HAAB CONECT OAP 2 CAA CAW CONECT CAW 3 OAP CAJ CAX CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAK HAI CONECT CAK 3 CAI CAX HAK CONECT CAX 3 CAW CAK CAU CONECT CAU 3 CAX CAN CAL CONECT CAN 3 CAU CAT HAN CONECT CAT 3 CAN CLAF CAV CONECT CLAF 1 CAT CONECT CAL 3 CAU CAM HAL CONECT CAM 3 CAL CAV HAM CONECT CAV 3 CAT CAM NAO CONECT NAO 3 CAV CAR HNAO CONECT CAR 3 NAO OAD CAS CONECT OAD 1 CAR CONECT CAS 3 CAR CAG CAQ CONECT CAG 2 CAS NAC CONECT NAC 1 CAG CONECT CAQ 3 CAS CAB OAE CONECT CAB 4 CAQ HAB HABA HABB CONECT OAE 2 CAQ HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAO 1 NAO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE END HET MDY 39 HETNAM MDY (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hyd HETNAM 2 MDY roxybut-2-enamide FORMUL MDY C18 H15 Cl1 N2 O3 RESIDUE MDZ 51 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N11 H12 CONECT C16 4 C12 S17 C25 H16 CONECT S17 2 C16 HS1 CONECT C25 4 C16 H251 H252 H253 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 1 C1 CONECT O19 2 C1 H19 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C33 4 C32 H331 H332 H333 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11 1 N11 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HS1 1 S17 END HET MDZ 51 HETNAM MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY HETNAM 2 MDZ ]-3-METHYLBUTANOIC ACID FORMUL MDZ C15 H26 N2 O7 S1 RESIDUE ME0 21 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CE CG CONECT CE 4 SD OF HE H7 CONECT OF 2 CE H8 CONECT CG 4 CB SD HG HGA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT H7 1 CE CONECT H8 1 OF CONECT HG 1 CG CONECT HGA 1 CG CONECT HXT 1 OXT END HET ME0 21 HETNAM ME0 hydroxy-L-methionine FORMUL ME0 C5 H11 N1 O3 S1 RESIDUE ME1 43 CONECT C1 3 C2 S5 CL27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT C12 3 C14 N11 O13 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 N20 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C4 3 C3 S5 C6 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C9 C6 HN8 CONECT N11 3 C10 C12 HN11 CONECT O13 1 C12 CONECT C17 3 C16 C18 N20 CONECT C18 3 C19 C17 H18 CONECT N20 3 C21 C17 C25 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 N20 O26 CONECT O26 1 C25 CONECT CL27 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H23 1 C23 END HET ME1 43 HETNAM ME1 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL HETNAM 2 ME1 )THIOPHENE-2-CARBOXAMIDE FORMUL ME1 C19 H16 Cl1 N3 O3 S1 RESIDUE ME2 26 CONECT C7 4 C6 H71 H72 H73 CONECT C6 4 C7 O3 H61 H62 CONECT O3 2 C6 C5 CONECT C5 4 O3 C4 H51 H52 CONECT C4 4 C5 O2 H41 H42 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET ME2 26 HETNAM ME2 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE FORMUL ME2 C7 H16 O3 RESIDUE ME3 54 CONECT O5 1 C24 CONECT C24 3 O5 O4 C6 CONECT O4 2 C24 C25 CONECT C25 4 O4 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C6 4 C24 C7 C5 RU1 CONECT C7 4 C6 C8 RU1 H7 CONECT C8 4 C7 C9 RU1 H8C1 CONECT C9 4 C8 C5 RU1 H9C1 CONECT C5 4 C6 C9 RU1 H5C1 CONECT C4 3 RU1 O3 H4C1 CONECT O3 1 C4 CONECT N1 3 RU1 C10 C11 CONECT C10 3 N1 C3 C17 CONECT C3 3 C10 N3 C22 CONECT N3 3 RU1 C3 C2 CONECT C22 3 C3 C23 C21 CONECT C23 3 C22 C1 H23 CONECT C1 3 C23 C2 HA CONECT C2 3 N3 C1 H2 CONECT C21 3 C22 C20 C18 CONECT C20 3 C21 O2 N2 CONECT O2 1 C20 CONECT N2 3 C20 C19 HB CONECT C19 3 N2 O1 C18 CONECT O1 1 C19 CONECT C18 3 C21 C19 C17 CONECT C17 3 C10 C18 C16 CONECT C16 3 C17 C11 C15 CONECT C11 3 N1 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O6 C15 CONECT O6 2 C14 H6 CONECT C15 3 C16 C14 H15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H9C1 1 C9 CONECT H5C1 1 C5 CONECT H4C1 1 C4 CONECT H23 1 C23 CONECT HA 1 C1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H6 1 O6 CONECT H15 1 C15 END HET ME3 54 HETNAM ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 FORMUL ME3 C26 H18 N3 O6 Ru1 RESIDUE ME4 60 CONECT C1 4 C2 C6 N20 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32A CONECT C8 3 C10 N7 O9 CONECT C10 3 C8 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 CL17 CONECT C15 3 C14 N16 H15 CONECT C19 3 C10 C18 H19 CONECT C21 3 N20 O22 C23 CONECT C24 3 C23 C25 H24 CONECT C27 3 C26 C28 H27 CONECT N29 3 C30 C34 C26 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 N29 C33 O35 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N7 H6 CONECT N7 3 C8 C6 HN7 CONECT O9 1 C8 CONECT N16 3 C12 C15 HN16 CONECT CL17 1 C14 CONECT C18 3 C13 C19 H18 CONECT N20 3 C1 C21 HN20 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 N29 C25 CONECT C28 3 C27 C23 H28 CONECT O35 1 C34 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H28 1 C28 END HET ME4 60 HETNAM ME4 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAM HETNAM 2 ME4 IDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE FORMUL ME4 C27 H25 Cl1 N4 O3 RESIDUE ME5 50 CONECT C1 3 C3 N1 O3 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 S1 CONECT C7 3 C22 C17 C44 CONECT C8 4 C10 C19 H81 H82 CONECT C10 4 C8 C12 H101 H102 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C19 N4 H13 CONECT C14 3 C16 C44 H14 CONECT C15 3 N2 C23 H15 CONECT C16 3 C14 N2 C18 CONECT C19 4 C8 C13 N1 H19 CONECT C21 3 C24 N2 O1 CONECT C22 3 C7 C18 H22 CONECT C24 3 C21 C26 H24 CONECT C17 3 C7 N4 O2 CONECT C44 3 C7 C14 H44 CONECT N2 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C23 3 C15 C26 H23 CONECT C26 3 C24 C23 H26 CONECT O1 1 C21 CONECT N4 3 C13 C17 HN4 CONECT O2 1 C17 CONECT N1 3 C1 C19 HN1 CONECT O3 1 C1 CONECT C4 3 C2 C5 H4 CONECT S1 2 C3 C5 CONECT C5 3 C4 S1 CL1 CONECT CL1 1 C5 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H44 1 C44 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT H4 1 C4 END HET ME5 50 HETNAM ME5 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMI HETNAM 2 ME5 DO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE FORMUL ME5 C22 H20 Cl1 N3 O3 S1 RESIDUE ME6 38 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C20 C4 CONECT C20 4 N3 H20 H20A H20B CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 H17 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O3P O2P O1P CONECT O3P 2 P HO3P CONECT O2P 2 P HO2P CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT O1P 1 P CONECT H17 1 N4 END HET ME6 38 HETNAM ME6 [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium- HETNAM 2 ME6 1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate FORMUL ME6 C10 H17 N3 O7 P1 1+ RESIDUE ME7 24 CONECT OAA 1 CAK CONECT OAB 1 CAL CONECT OAC 1 CAM CONECT OAD 1 CAN CONECT CAE 3 CAF CAK HAE CONECT CAF 3 CAE CAL HAF CONECT CAG 3 CAH CAM HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 4 CAJ NAO HAI HAIA CONECT CAJ 4 CAI NAP HAJ HAJA CONECT CAK 3 OAA CAE NAO CONECT CAL 3 OAB CAF NAO CONECT CAM 3 OAC CAG NAP CONECT CAN 3 OAD CAH NAP CONECT NAO 3 CAI CAK CAL CONECT NAP 3 CAJ CAM CAN CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET ME7 24 HETNAM ME7 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) FORMUL ME7 C10 H8 N2 O4 RESIDUE ME8 54 CONECT O 1 C9 CONECT N1 2 C2 C6 CONECT O1 2 P1 C9 CONECT P1 4 O1 O1S O2S O5' CONECT C2 3 N1 N3 H2 CONECT N2 3 CA HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 3 O O1 CA CONECT N9 3 C4 C8 C1' CONECT CA 4 N2 C9 CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT O1S 1 P1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 2 P1 HO2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2S 1 O2S CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H8 1 C8 END HET ME8 54 HETSYN ME8 L-methionine-AMP; methionyl-adenylate HETNAM ME8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxo HETNAM 2 ME8 lan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-me HETNAM 3 ME8 thylsulfanyl-butanoate FORMUL ME8 C15 H23 N6 O8 P1 S1 RESIDUE ME9 30 CONECT OAA 1 CAM CONECT OAB 1 CAN CONECT OAC 1 CAO CONECT OAD 1 CAP CONECT CAE 3 CAF CAM HAE CONECT CAF 3 CAE CAN HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAP HAH CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAJ 4 CAI CAL HAJ HAJA CONECT CAK 4 CAI NAQ HAK HAKA CONECT CAL 4 CAJ NAR HAL HALA CONECT CAM 3 OAA CAE NAQ CONECT CAN 3 OAB CAF NAQ CONECT CAO 3 OAC CAG NAR CONECT CAP 3 OAD CAH NAR CONECT NAQ 3 CAK CAM CAN CONECT NAR 3 CAL CAO CAP CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET ME9 30 HETNAM ME9 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione) FORMUL ME9 C12 H12 N2 O4 RESIDUE MEA 26 CONECT C1 4 N HC1 HC2 HC3 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET MEA 26 HETNAM MEA N-METHYLPHENYLALANINE FORMUL MEA C10 H13 N1 O2 RESIDUE MEB 12 CONECT C1 3 C2 C3 C1' CONECT C2 3 C1 H2 H21 CONECT C3 4 C1 H3 H31 H32 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET MEB 12 HETNAM MEB 2-methylprop-1-ene FORMUL MEB C4 H8 RESIDUE MEC 16 CONECT C2 4 O1 H23 H22 H21 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 C5 H42 H41 CONECT C5 4 C4 H53 H52 H51 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 N1 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 END HET MEC 16 HETNAM MEC ETHYL-CARBAMIC ACID METHYL ESTER FORMUL MEC C4 H9 N1 O2 RESIDUE MED 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MED 20 HETNAM MED D-METHIONINE FORMUL MED C5 H11 N1 O2 S1 RESIDUE MEE 6 CONECT C 4 S H1 H2 H3 CONECT S 2 C HS CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HS 1 S END HET MEE 6 HETNAM MEE METHANETHIOL FORMUL MEE C1 H4 S1 RESIDUE MEF 56 CONECT OE2 1 CD CONECT CD 3 OE2 OE1 CG CONECT OE1 2 CD HOE1 CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB CT N HA CONECT CT 3 CA O1 O2 CONECT O1 2 CT HO1 CONECT O2 1 CT CONECT N 3 CA C HN CONECT C 3 N O C11 CONECT O 1 C CONECT N10 3 CM C9 C14 CONECT CM 4 N10 N5 HM HMA CONECT N5 3 CM C6 C4A CONECT C9 4 N10 C6 H9 H9A CONECT C6 4 N5 C9 C7 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 C4A N1 CONECT C4A 3 N5 C8A C4 CONECT N1 2 C8A C2 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 N10 C13 C15 CONECT HOE1 1 OE1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HO1 1 O1 CONECT HN 1 N CONECT HM 1 CM CONECT HMA 1 CM CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 END HET MEF 56 HETSYN MEF 5,10-methylene,5,6,7,8-tetrahydrofolate HETNAM MEF N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidaz HETNAM 2 MEF o[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic a HETNAM 3 MEF cid FORMUL MEF C20 H23 N7 O6 RESIDUE MEG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG C1 HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 CB H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HE2 1 OE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET MEG 22 HETSYN MEG (3S)-3-methyl-L-glutamic acid HETNAM MEG (2S,3S)-2-azanyl-3-methyl-pentanedioic acid FORMUL MEG C6 H11 N1 O4 RESIDUE MEI 47 CONECT C1 4 O1 H11A H12A H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C4 C5 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 O2 O3 CONECT O2 2 C16 HO2 CONECT O3 1 C16 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT HO2 1 O2 END HET MEI 47 HETSYN MEI METOPRENIC ACID HETNAM MEI (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC A HETNAM 2 MEI CID FORMUL MEI C16 H28 O3 RESIDUE MEJ 43 CONECT CAI 3 CAE CAS H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAJ H4 CONECT CAJ 3 CAF CAS H5 CONECT CAS 3 CAI CAJ CAX CONECT CAX 4 CAS CAA NAP H6 CONECT CAA 4 CAX H7 H8 H9 CONECT NAP 3 CAX CAR H10 CONECT CAR 3 NAP OAB CAM CONECT OAB 1 CAR CONECT CAM 4 CAR CAN H11 H12 CONECT CAN 4 CAM CAT H13 H14 CONECT CAT 3 CAN NAO NAQ CONECT NAO 2 CAT CAV CONECT CAV 3 NAO CAK CAW CONECT CAK 3 CAV CAG H15 CONECT CAG 3 CAK CAH H16 CONECT CAH 3 CAG CAL H17 CONECT CAL 3 CAH CAW H18 CONECT CAW 3 CAV CAL CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAT CAU H19 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAX CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NAP CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAK CONECT H16 1 CAG CONECT H17 1 CAH CONECT H18 1 CAL CONECT H19 1 NAQ END HET MEJ 43 HETNAM MEJ 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylet HETNAM 2 MEJ hyl]propanamide FORMUL MEJ C19 H19 N3 O2 RESIDUE MEK 47 CONECT N1 3 C13 O2 HN1 CONECT C4 3 C5 C3 I1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 F1 CONECT C7 3 C8 C13 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 F3 C9 C11 CONECT C13 3 N1 C7 O1 CONECT C15 4 C14 O3 H15 H15A CONECT C17 4 O4 C18 H17 H17A CONECT F3 1 C10 CONECT C9 3 C8 C10 C16 CONECT C16 4 C9 O4 H16 H16A CONECT O4 2 C17 C16 CONECT C18 4 C17 O5 H18 H18A CONECT O5 2 C18 HO5 CONECT C11 3 C10 F2 C12 CONECT F2 1 C11 CONECT C12 3 C7 C11 N2 CONECT N2 3 C12 C1 HN2 CONECT C1 3 C6 N2 C2 CONECT F1 1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT I1 1 C4 CONECT O1 1 C13 CONECT O2 2 N1 C14 CONECT C14 4 C15 O2 H14 H14A CONECT O3 2 C15 HO3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO3 1 O3 END HET MEK 47 HETNAM MEK 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr HETNAM 2 MEK oxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide FORMUL MEK C18 H18 F3 I1 N2 O5 RESIDUE MEL 62 CONECT C1 4 C2 C6 C8 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C28 H71 CONECT C8 4 C1 N7 C9 H81 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H121 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H151 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H211 CONECT C22 3 C17 C21 H221 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H241 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 O31 CONECT O30 2 C29 H301 CONECT O31 1 C29 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 N7 CONECT H81 1 C8 CONECT H121 1 C12 CONECT H151 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 O30 END HET MEL 62 HETSYN MEL MELAGATRAN (ASTRA-ZENECA) HETNAM MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO) HETNAM 2 MEL CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACET HETNAM 3 MEL IC ACID FORMUL MEL C22 H31 N5 O4 RESIDUE MEM 51 CONECT C24 4 N23 H1 H2 H3 CONECT N23 3 C24 C25 C22 CONECT C25 4 N23 H4 H5 H6 CONECT C22 3 N23 O26 C20 CONECT O26 1 C22 CONECT C20 4 C22 C21 N19 H7 CONECT C21 4 C20 C17 H8 H9 CONECT N19 3 C20 C18 H10 CONECT C18 4 N19 C17 H12 H13 CONECT C17 4 C21 C18 S16 H14 CONECT S16 2 C17 C2 CONECT C2 3 S16 C1 C3 CONECT C1 4 C2 C10 C5 H15 CONECT C10 4 C1 H16 H17 H18 CONECT C5 4 C1 C6 N4 H19 CONECT C6 4 C5 C8 C7 H20 CONECT C8 4 C6 C9 O13 H21 CONECT C9 4 C8 H22 H23 H24 CONECT O13 2 C8 H25 CONECT C7 3 C6 O12 N4 CONECT O12 1 C7 CONECT N4 3 C5 C7 C3 CONECT C3 3 C2 N4 C11 CONECT C11 3 C3 O15 O14 CONECT O15 1 C11 CONECT O14 2 C11 H26 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 N19 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C17 CONECT H15 1 C1 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 O13 CONECT H26 1 O14 END HET MEM 51 HETSYN MEM Meropenem (closed form) HETNAM MEM (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin- HETNAM 2 MEM 3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1 HETNAM 3 MEM -azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid FORMUL MEM C17 H25 N3 O5 S1 RESIDUE MEN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE2 HD2 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 ND2 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET MEN 20 HETNAM MEN N-METHYL ASPARAGINE FORMUL MEN C5 H10 N2 O3 RESIDUE MEO 2 END HET MEO 2 HETNAM MEO OXYGENS BOUND TO MET SD FORMUL MEO O2 RESIDUE MEP 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C3M C2' H3' CONECT C3M 4 C3' HO3' H3T2 H3T3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' HA'1 HA'2 HA'3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 C3M CONECT H3T2 1 C3M CONECT H3T3 1 C3M CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' END HET MEP 42 HETNAM MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2, HETNAM 2 MEP 4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN HETNAM 3 MEP -2-YLMETHYL] ESTER FORMUL MEP C12 H19 N2 O8 P1 RESIDUE MEQ 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CE HE21 CONECT CE 4 NE2 HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MEQ 23 HETNAM MEQ N5-METHYLGLUTAMINE FORMUL MEQ C6 H12 N2 O3 RESIDUE MER 53 CONECT C1 3 C3 O6 H1 CONECT C2 3 C5 S14 C18 CONECT C3 4 C1 C4 C7 H3 CONECT C4 4 C3 N10 C18 H4 CONECT C5 3 C2 N10 C11 CONECT O6 1 C1 CONECT C7 4 C3 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H9 H9A H9B CONECT N10 3 C4 C5 HN10 CONECT C11 3 C5 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 C21 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N19 C22 H17 CONECT C18 4 C2 C4 C20 H18 CONECT N19 3 C17 C21 HN19 CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C15 N19 H21 H21A CONECT C22 3 C17 N23 O24 CONECT N23 3 C22 C25 C26 CONECT O24 1 C22 CONECT C25 4 N23 H25 H25A H25B CONECT C26 4 N23 H26 H26A H26B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT HO12 1 O12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET MER 53 HETSYN MER Meropenem, bound form HETNAM MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-y HETNAM 2 MER l]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-met HETNAM 3 MER hyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL MER C17 H27 N3 O5 S1 RESIDUE MES 25 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 C3 C5 C7 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 S H81 H82 CONECT S 4 C8 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET MES 25 HETNAM MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID FORMUL MES C6 H13 N1 O4 S1 RESIDUE MET 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MET 20 HETNAM MET METHIONINE FORMUL MET C5 H11 N1 O2 S1 RESIDUE MEU 13 CONECT CB 4 OXT HB1 HB2 HB3 CONECT OXT 2 CB C CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 OXT CA O CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA END HET MEU 13 HETNAM MEU O-METHYL-GLYCINE FORMUL MEU C3 H7 N1 O2 RESIDUE MEV 21 CONECT C8 4 O8 C2 H81 H82 CONECT O8 2 C8 HX2 CONECT C2 4 C8 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 H61 H62 H63 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HX2 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HX 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MEV 21 HETNAM MEV (R)-MEVALONATE FORMUL MEV C6 H11 O4 1- RESIDUE MEW 20 CONECT CAN 4 CAT H1 H2 H3 CONECT CAT 3 CAN NAO NAQ CONECT NAO 2 CAT CAV CONECT CAV 3 NAO CAK CAW CONECT CAK 3 CAV CAG H4 CONECT CAG 3 CAK CAH H5 CONECT CAH 3 CAG CAL H6 CONECT CAL 3 CAH CAW H7 CONECT CAW 3 CAV CAL CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAT CAU H8 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAN CONECT H4 1 CAK CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAL CONECT H8 1 NAQ END HET MEW 20 HETNAM MEW 2-methylquinazolin-4(3H)-one FORMUL MEW C9 H8 N2 O1 RESIDUE MEX 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 HO7 CONECT O8 2 C3 HO8 CONECT N9 3 C2 C10 C13 CONECT C10 3 N9 C11 C14 CONECT C11 3 C10 N12 C17 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N9 N12 O18 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT O18 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET MEX 28 HETNAM MEX 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-o HETNAM 2 MEX ne FORMUL MEX C13 H10 N2 O3 RESIDUE MEY 52 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C13 H4 CONECT C5 3 C2 C14 H5 CONECT C6 3 C3 C13 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C16 H8 CONECT C9 3 C3 C21 H9 CONECT C10 3 C15 C17 H10 CONECT C11 3 C18 C22 H11 CONECT C12 3 C19 C20 H12 CONECT C13 3 C4 C6 C14 CONECT C14 3 C5 C13 C21 CONECT C15 3 C7 C10 C24 CONECT C16 3 C8 C17 N26 CONECT C17 3 C10 C16 N25 CONECT C18 3 C11 C19 N26 CONECT C19 3 C12 C18 O31 CONECT C20 3 C12 C22 O32 CONECT C21 3 C9 C14 S33 CONECT C22 3 C11 C20 CL34 CONECT C23 3 N25 N26 O28 CONECT C24 4 C15 N27 H24 H24A CONECT N25 3 C17 C23 HN25 CONECT N26 3 C16 C18 C23 CONECT N27 3 C24 S33 HN27 CONECT O28 1 C23 CONECT O29 1 S33 CONECT O30 1 S33 CONECT O31 2 C19 HO31 CONECT O32 2 C20 HO32 CONECT S33 4 C21 N27 O29 O30 CONECT CL34 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN25 1 N25 CONECT HN27 1 N27 CONECT HO31 1 O31 CONECT HO32 1 O32 END HET MEY 52 HETNAM MEY N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro- HETNAM 2 MEY 1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide FORMUL MEY C24 H18 Cl1 N3 O5 S1 RESIDUE MEZ 15 CONECT O4 1 C5 CONECT C5 3 O4 O3 C3 CONECT O3 2 C5 HO3 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 H41 H42 H43 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT HO1 1 O1 END HET MEZ 15 HETSYN MEZ MESACONIC ACID, MESACONATE HETNAM MEZ (2E)-2-METHYLBUT-2-ENEDIOIC ACID FORMUL MEZ C5 H6 O4 RESIDUE MF2 49 CONECT C2 4 C3 N1 H21 H22 CONECT C3 4 C2 O4 C8 H3 CONECT O4 2 C3 C5 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 C3 H81 H82 H83 CONECT C9 4 C10 N1 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N1 3 C2 C9 C6 CONECT C5 4 O4 C7 C6 H5 CONECT C6 4 N1 C5 H61 H62 CONECT N17 3 C16 C18 HNH CONECT C18 3 N17 O19 H18 CONECT O19 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNH 1 N17 CONECT H18 1 C18 END HET MF2 49 HETSYN MF2 MF268 HETNAM MF2 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE FORMUL MF2 C15 H30 N2 O2 RESIDUE MF3 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 FZ3 CONECT OXT 2 C HXT CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT FZ3 1 CE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET MF3 20 HETSYN MF3 TRIFLUOROMETHIONINE HETNAM MF3 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID FORMUL MF3 C5 H8 F3 N1 O2 S1 RESIDUE MF4 5 CONECT MG 4 F1 F2 F3 F4 CONECT F1 1 MG CONECT F2 1 MG CONECT F3 1 MG CONECT F4 1 MG END HET MF4 5 HETSYN MF4 MAGNESIUMTETRAFLUORIDE HETNAM MF4 TETRAFLUOROMAGNESATE(2-) FORMUL MF4 F4 Mg1 2- RESIDUE MF5 32 CONECT FAE 1 CAS CONECT CAS 3 FAE CAQ CAU CONECT CAQ 3 CAS FAC CAP CONECT FAC 1 CAQ CONECT CAP 3 CAQ FAB CAR CONECT FAB 1 CAP CONECT CAR 3 CAP FAD CAT CONECT FAD 1 CAR CONECT CAT 3 CAR FAF CAU CONECT FAF 1 CAT CONECT CAU 3 CAS CAT CAL CONECT CAL 4 CAU OAN HAL1 HAL2 CONECT OAN 2 CAL NAM CONECT NAM 2 OAN CAG CONECT CAG 3 NAM CAO HAG1 CONECT CAO 3 CAG CAJ NAV CONECT CAJ 3 CAO CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAK HAI CONECT CAK 3 CAI NAV HAK CONECT NAV 3 CAO CAK CAA CONECT CAA 4 NAV HAA1 HAA2 HAA3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG1 1 CAG CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET MF5 32 HETSYN MF5 methyl2-(pentafluorobenzyloxyimino)pyridinium HETNAM MF5 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(f HETNAM 2 MF5 luoranyl)phenyl]methoxy]methanimine FORMUL MF5 C14 H10 F5 N2 O1 1+ RESIDUE MFA 26 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 HM1 HM2 HM3 CONECT O1 2 C1 CM CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT H1 1 C1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MFA 26 HETNAM MFA ALPHA-L-1-METHYL-FUCOSE FORMUL MFA C7 H14 O5 RESIDUE MFB 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 CM CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MFB 26 HETNAM MFB BETA-L-METHYL-FUCOSE FORMUL MFB C7 H14 O5 RESIDUE MFC 40 CONECT N 3 CA1 H HN2 CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 F CZ CONECT F 1 CE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HXT 1 OXT END HET MFC 40 HETNAM MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5- HETNAM 2 MFC DIHYDRO-IMIDAZOL-4-ONE FORMUL MFC C15 H16 F1 N3 O5 RESIDUE MFD 53 CONECT N3 3 C3 HN31 HN32 CONECT C2 4 C1 C3 CM2 H2 CONECT C1 3 C2 O1 OXT CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C3 4 N3 C2 C4 H3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 CM6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C' 4 C9 C1' H'1 H'2 CONECT C9 4 C' C8 O9 H9 CONECT C8 4 C7 C9 CM8 H8 CONECT C4' 3 C3' C5' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C' C2' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C4' C6' H5' CONECT O9 2 C9 CM9 CONECT CM9 4 O9 HM91 HM92 HM93 CONECT CM8 4 C8 HM81 HM82 HM83 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H9 1 C9 CONECT H8 1 C8 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET MFD 53 HETNAM MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHEN HETNAM 2 MFD YLDECA-4,6-DIENOIC ACID FORMUL MFD C20 H29 N1 O3 RESIDUE MFG 25 CONECT F1 1 C2 CONECT C2 3 F1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 3 C7 C9 CAA CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 H10 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT CAA 3 C8 HAA HAB CONECT H3 1 C3 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H13 1 C13 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT HAA 1 CAA CONECT H10 1 N10 CONECT HAB 1 CAA END HET MFG 25 HETNAM MFG (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE FORMUL MFG C11 H12 F1 N1 RESIDUE MFM 37 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C1 CONECT CL1 1 C2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 O1 C8 CONECT O1 2 C7 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 S1 CONECT C14 3 C12 O2 N1 CONECT O2 1 C14 CONECT S1 2 C12 C13 CONECT C13 3 S1 S2 N1 CONECT S2 1 C13 CONECT N1 3 C14 C13 C15 CONECT C15 4 N1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O4 O3 CONECT O4 1 C17 CONECT O3 2 C17 HO3 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO3 1 O3 END HET MFM 37 HETNAM MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO HETNAM 2 MFM -2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID FORMUL MFM C17 H12 Cl1 N1 O4 S2 RESIDUE MFN 99 CONECT C1 4 C2 N1 H11A H12A CONECT O1 2 C2 C5 CONECT C2 3 C1 O1 C3 CONECT O2 2 C9 C13 CONECT C3 3 C2 C4 H3 CONECT O3 1 C16 CONECT C4 3 C3 C5 C13 CONECT O4 1 C20 CONECT C5 3 O1 C4 H5 CONECT O5 2 C20 HO5 CONECT C6 3 C12 C11 C7 CONECT N3 3 C21 C19 HN3 CONECT C21 3 N3 O6 C22 CONECT O6 1 C21 CONECT C22 4 C21 C14 H221 H222 CONECT C14 4 C22 C23 H141 H142 CONECT C23 4 C14 C24 N4 H23 CONECT C24 3 C23 O7 O8 CONECT O7 2 C24 HO7 CONECT O8 1 C24 CONECT N4 3 C23 C25 HN4 CONECT C25 3 N4 O9 C26 CONECT O9 1 C25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C33 H282 CONECT C29 3 C28 O10 O11 CONECT O10 2 C29 HO10 CONECT O11 1 C29 CONECT C19 4 N3 C20 C18 H19 CONECT C20 3 O4 O5 C19 CONECT C16 3 O3 C17 N2 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C19 C17 H181 H182 CONECT N2 3 C16 C15 HN2 CONECT C15 4 N2 C12 H151 H152 CONECT C12 4 C6 C15 H121 H122 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C10 C8 CONECT C13 4 O2 C4 H131 H132 CONECT N1 3 C1 C35 HN11 CONECT O12 2 C30 H12 CONECT C30 3 O12 O13 C31 CONECT O13 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 C34 H33 CONECT C34 3 C33 O14 O15 CONECT O14 1 C34 CONECT O15 2 C34 H15 CONECT C35 3 N1 O16 H35 CONECT O16 1 C35 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT HN4 1 N4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H282 1 C28 CONECT HO10 1 O10 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN11 1 N1 CONECT H12 1 O12 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H15 1 O15 CONECT H35 1 C35 END HET MFN 99 HETNAM MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4- HETNAM 2 MFN ({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL} HETNAM 3 MFN -D-GLUTAMINE FORMUL MFN C35 H44 N4 O16 RESIDUE MFP 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1 CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 C15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 BR CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 H151 H152 H153 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT BR 1 C9 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 END HET MFP 60 HETNAM MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO HETNAM 2 MFP )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO HETNAM 3 MFP )ACETONITRILE FORMUL MFP C24 H27 Br1 N6 O2 RESIDUE MFQ 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1L CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 C15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 BR CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 H151 H152 H153 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT BR 1 C9 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H1L 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 END HET MFQ 60 HETNAM MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO HETNAM 2 MFQ )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO HETNAM 3 MFQ )ACETONITRILE FORMUL MFQ C24 H27 Br1 N6 O2 RESIDUE MFR 29 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 N1 H3 CONECT C1 3 C2 C10 O1 CONECT C11 3 C14 N5 C9 CONECT N6 3 C12 HN6 HN6A CONECT C12 3 N6 N7 N5 CONECT N7 2 C12 C13 CONECT C13 3 N7 C14 H13 CONECT C14 3 C11 C13 H14 CONECT N5 2 C11 C12 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 N2 H8 CONECT N2 3 C8 C4 HN2 CONECT C10 3 C1 C9 C4 CONECT O1 2 C1 C15 CONECT C15 4 O1 H15 H15A H15B CONECT C4 3 N2 C10 N1 CONECT N1 2 C3 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET MFR 29 HETNAM MFR 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2- HETNAM 2 MFR amine FORMUL MFR C12 H11 N5 O1 RESIDUE MFS 84 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C7 C4 CONECT C7 4 O4 C8 O11 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H12 H12A CONECT C13 4 C14 H13 H13A H13B CONECT C14 3 C13 O2 O15 CONECT C16 3 O3 C17 O18 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C22 4 C23 H22 H22A H22B CONECT C23 3 C22 O24 O8 CONECT O24 1 C23 CONECT O8 2 C8 C23 CONECT O9 2 C9 C25 CONECT C25 3 O9 C26 O27 CONECT C26 4 C25 H26 H26A H26B CONECT O27 1 C25 CONECT O10 2 C10 C29 CONECT C29 3 O10 C28 O30 CONECT C28 4 C29 H28 H28A H28B CONECT O30 1 C29 CONECT O12 2 C12 C31 CONECT C31 3 O12 C32 O33 CONECT C32 4 C31 H32 H32A H32B CONECT O33 1 C31 CONECT O11 2 C7 C11 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 C16 CONECT C17 4 C16 H17 H17A H17B CONECT O18 1 C16 CONECT O2 2 C2 C14 CONECT O15 1 C14 CONECT C1 4 C2 SAI O5 H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT O5 2 C5 C1 CONECT O6 2 C6 C19 CONECT C19 3 O6 C20 O21 CONECT C20 4 C19 H20 H20A H20B CONECT O21 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET MFS 84 HETSYN MFS (2,3,4,6-Tetra-O-acetyl-D-galactopyranosyl)-(1->4)-1,2, HETSYN 2 MFS 3,6-tetra-O-acetyl-1-thio-D- glucopyranosylsulfonamide HETNAM MFS (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-4-O-(2, HETNAM 2 MFS 3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)-D-glucito HETNAM 3 MFS l FORMUL MFS C26 H37 N1 O19 S1 RESIDUE MFT 39 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C21 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 4 N3 H21 H21A H21B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT O8 1 P END HET MFT 39 HETNAM MFT 3-methylthymidine 5'-(dihydrogen phosphate) FORMUL MFT C11 H17 N2 O8 P1 RESIDUE MFU 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 CM CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MFU 26 HETNAM MFU ALPHA-L-METHYL-FUCOSE FORMUL MFU C7 H14 O5 RESIDUE MFX 53 CONECT F 1 C15 CONECT O01 2 C13 C CONECT O02 1 C19 CONECT O03 2 C20 HO03 CONECT O 1 C20 CONECT N01 3 C03 C04 C11 CONECT N02 3 C02 C10 HN02 CONECT N 3 C06 C12 C16 CONECT C01 4 C02 C03 C05 H01 CONECT C02 4 N02 C01 C04 H02 CONECT C03 4 N01 C01 H03 H03A CONECT C04 4 N01 C02 H04 H04A CONECT C05 4 C01 C07 H05 H05A CONECT C06 4 N C08 C09 H06 CONECT C07 4 C05 C10 H07 H07A CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C06 C08 H09 H09A CONECT C10 4 N02 C07 H10 H10A CONECT C11 3 N01 C13 C15 CONECT C12 3 N C13 C14 CONECT C13 3 O01 C11 C12 CONECT C14 3 C12 C17 C19 CONECT C15 3 F C11 C17 CONECT C16 3 N C18 H16 CONECT C17 3 C14 C15 H17 CONECT C18 3 C16 C19 C20 CONECT C19 3 O02 C14 C18 CONECT C20 3 O03 O C18 CONECT C 4 O01 H HA HB CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HN02 1 N02 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO03 1 O03 END HET MFX 53 HETSYN MFX moxifloxacin HETNAM MFX 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro HETNAM 2 MFX -6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinol HETNAM 3 MFX ine-3-carboxylic acid FORMUL MFX C21 H24 F1 N3 O4 RESIDUE MFY 27 CONECT CAG 3 CAE CAN H1 CONECT CAE 3 CAG CAM H2 CONECT CAM 3 CAE CL CAF CONECT CL 1 CAM CONECT CAF 3 CAM CAH H3 CONECT CAH 3 CAF CAN H4 CONECT CAN 3 CAG CAH CAK CONECT CAK 4 CAN NAL H5 H6 CONECT NAL 3 CAK CAI H7 CONECT CAI 4 NAL CAJ H9 H10 CONECT CAJ 4 CAI SAO H11 H12 CONECT SAO 4 CAJ OAC OAB OAA CONECT OAC 1 SAO CONECT OAB 2 SAO H8 CONECT OAA 1 SAO CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 NAL CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAJ CONECT H12 1 CAJ CONECT H8 1 OAB END HET MFY 27 HETNAM MFY 2-[(4-chlorobenzyl)amino]ethanesulfonic acid FORMUL MFY C9 H12 Cl1 N1 O3 S1 RESIDUE MG 1 END HET MG 1 HETNAM MG MAGNESIUM ION FORMUL MG Mg1 2+ RESIDUE MG1 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H21 1 N2 CONECT H22 1 N2 END HET MG1 40 HETNAM MG1 2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL MG1 C11 H16 N5 O7 P1 RESIDUE MG2 44 CONECT F22 1 C5 CONECT C5 4 F22 F20 F21 C3 CONECT F20 1 C5 CONECT F21 1 C5 CONECT C3 3 C5 C23 C4 CONECT C23 3 C3 C25 HA CONECT C25 3 C23 C26 HB CONECT C26 3 C25 C24 H23 CONECT C24 3 C26 C4 H24 CONECT C4 3 C3 C24 S1 CONECT S1 4 C4 O14 O15 C2 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C2 4 S1 C16 C8 H25 CONECT C16 4 C2 N9 H26 H16 CONECT N9 3 C16 C10 H9 CONECT C10 4 N9 C8 C7 H10 CONECT C8 4 C2 C10 H81C H82C CONECT C7 3 C10 O19 N11 CONECT O19 1 C7 CONECT N11 3 C7 C6 H11 CONECT C6 4 N11 C18 C17 C12 CONECT C18 4 C6 C17 H181 H182 CONECT C17 4 C6 C18 H171 H172 CONECT C12 3 C6 N13 H12 CONECT N13 2 C12 H13 CONECT H23 1 C26 CONECT H24 1 C24 CONECT H25 1 C2 CONECT H26 1 C16 CONECT HA 1 C23 CONECT HB 1 C25 CONECT H16 1 C16 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 N9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 N13 CONECT H12 1 C12 END HET MG2 44 HETNAM MG2 (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluorom HETNAM 2 MG2 ethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide FORMUL MG2 C16 H18 F3 N3 O3 S1 RESIDUE MG5 53 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1A H1 CONECT C2 4 C1 O2A C3 H2 CONECT O2A 2 C2 C2B CONECT C2B 3 O2A O2C C2D CONECT O2C 1 C2B CONECT C2D 4 C2B C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT C3 4 C2 O3A C4 H3 CONECT O3A 2 C3 C3B CONECT C3B 3 O3A O3C C3D CONECT O3C 1 C3B CONECT C3D 4 C3B C3E H3D H3DA CONECT C3E 4 C3D H3E H3EA H3EB CONECT C4 4 C3 O4A C5 H4 CONECT O4A 2 C4 C4B CONECT C4B 3 O4A O4C C4D CONECT O4C 1 C4B CONECT C4D 4 C4B C4E H4D H4DA CONECT C4E 4 C4D H4E H4EA H4EB CONECT C5 4 O5 C4 C5A H5 CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT O1A 2 C1 HO1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E CONECT H3 1 C3 CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3EB 1 C3E CONECT H4 1 C4 CONECT H4D 1 C4D CONECT H4DA 1 C4D CONECT H4E 1 C4E CONECT H4EA 1 C4E CONECT H4EB 1 C4E CONECT H5 1 C5 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F CONECT HO1A 1 O1A END HET MG5 53 HETNAM MG5 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranos HETNAM 2 MG5 e FORMUL MG5 C15 H25 N1 O11 S1 RESIDUE MG7 37 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 CN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT CN7 4 N7 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H71 1 CN7 CONECT H72 1 CN7 CONECT H73 1 CN7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MG7 37 HETNAM MG7 7-METHYLGUANOSINE FORMUL MG7 C11 H16 N5 O5 1+ RESIDUE MG8 53 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O8 N CONECT O8 1 C8 CONECT N 3 C8 C9 C15 CONECT C9 4 N C10 H91 H92 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 N H151 H152 H153 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MG8 53 HETSYN MG8 MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE HETNAM MG8 N-OCTANOYL-N-METHYLGLUCAMINE FORMUL MG8 C15 H31 N1 O6 RESIDUE MGA 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MGA 27 HETNAM MGA BETA-METHYL-D-GALACTOSIDE FORMUL MGA C7 H14 O6 RESIDUE MGB 25 CONECT N1 3 C3 H11 H12 CONECT N2 2 C3 H21 CONECT C3 3 N1 N2 N4 CONECT N4 3 C3 N5 H41 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 H61 CONECT C7 3 C6 C8 N9 CONECT C8 4 C7 H81 H82 H83 CONECT N9 2 C7 N10 CONECT N10 3 N9 C11 H101 CONECT C11 3 N10 N12 N13 CONECT N12 2 C11 H121 CONECT N13 3 C11 H131 H132 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H41 1 N4 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 N10 CONECT H121 1 N12 CONECT H131 1 N13 CONECT H132 1 N13 END HET MGB 25 HETNAM MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE) FORMUL MGB C5 H12 N8 RESIDUE MGC 33 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 CM CONECT CM 4 O1 HM1 HM2 HM3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET MGC 33 HETNAM MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE FORMUL MGC C9 H17 N1 O6 RESIDUE MGD 73 CONECT PB 4 O1B O2B O3B O5' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PA CONECT O3A 2 PA C10 CONECT PA 4 O3B O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C23 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 O17 N18 CONECT O17 1 C17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 H191 H192 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 C23 H22 CONECT C23 4 O11 C14 N22 H23 xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 END HET MGD 73 HETSYN MGD MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE HETNAM MGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O HETNAM 2 MGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO HETNAM 3 MGD TIDE FORMUL MGD C20 H26 N10 O13 P2 S2 RESIDUE MGE 120 CONECT C1A 3 C2A O1A O1G CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT C6A 4 C5A C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 C7A C9A H8A1 H8A2 CONECT C9A 4 C8A CAA H9A1 H9A2 CONECT CAA 4 C9A CBA H101 H102 CONECT CBA 4 CAA CCA H111 H112 CONECT CCA 4 CBA CDA H121 H122 CONECT CDA 4 CCA H131 H132 H133 CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B C7B H6B1 H6B2 CONECT C7B 4 C6B C8B H7B1 H7B2 CONECT C8B 4 C7B C9B H8B1 H8B2 CONECT C9B 4 C8B CAB H9B1 H9B2 CONECT CAB 4 C9B CBB H201 H202 CONECT CBB 4 CAB CCB H211 H212 CONECT CCB 4 CBB CDB H221 H222 CONECT CDB 4 CCB CEB H231 H232 CONECT CEB 4 CDB CFB H241 H242 CONECT CFB 4 CEB CGB H251 H252 CONECT CGB 4 CFB H261 H262 H263 CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G C1D CONECT C1D 4 O3G C2D O6D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D H4 CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D H3 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D H2 CONECT C5D 4 C4D C6D O6D H5D CONECT O5D 2 C6D H1 CONECT C6D 4 C5D O5D H6D1 H6D2 CONECT O6D 2 C1D C5D CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H101 1 CAA CONECT H102 1 CAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H121 1 CCA CONECT H122 1 CCA CONECT H131 1 CDA CONECT H132 1 CDA CONECT H133 1 CDA CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H201 1 CAB CONECT H202 1 CAB CONECT H211 1 CBB CONECT H212 1 CBB CONECT H221 1 CCB CONECT H222 1 CCB CONECT H231 1 CDB CONECT H232 1 CDB CONECT H241 1 CEB CONECT H242 1 CEB CONECT H251 1 CFB CONECT H252 1 CFB CONECT H261 1 CGB CONECT H262 1 CGB CONECT H263 1 CGB CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H4 1 O2D CONECT H3D 1 C3D CONECT H3 1 O3D CONECT H4D 1 C4D CONECT H2 1 O4D CONECT H5D 1 C5D CONECT H1 1 O5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D END HET MGE 120 HETSYN MGE MONOGALACTOSYL-DIACYLGLYCEROL HETNAM MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)ME HETNAM 2 MGE THYL]ETHYL PALMITATE FORMUL MGE C38 H72 O10 RESIDUE MGF 4 CONECT F1 1 MG CONECT MG 3 F1 F2 F3 CONECT F2 1 MG CONECT F3 1 MG END HET MGF 4 HETNAM MGF TRIFLUOROMAGNESATE FORMUL MGF F3 Mg1 1- RESIDUE MGG 35 CONECT N 3 CA C3 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 3 N O3 C2 CONECT O3 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O12 O1 CONECT O12 1 C1 CONECT O1 2 C1 H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 O1 CONECT HXT 1 OXT END HET MGG 35 HETSYN MGG D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION HETNAM MGG 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID FORMUL MGG C9 H17 N4 O5 1+ RESIDUE MGH 54 CONECT C01 4 O02 H101 H201 H301 CONECT O02 2 C01 C03 CONECT C03 3 O02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 C06 N12 H05 CONECT C06 4 C05 C07 H106 H206 CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 H10 CONECT N11 2 C07 C10 CONECT N12 3 C05 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H115 H215 CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H117 H217 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H24 CONECT O20 1 C18 CONECT C21 3 N16 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H123 H223 CONECT C24 4 C23 C25 H124 H224 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H301 1 C01 CONECT H05 1 C05 CONECT H106 1 C06 CONECT H206 1 C06 CONECT H08 1 C08 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H24 1 O19 END HET MGH 54 HETSYN MGH (S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-ace HETSYN 2 MGH tylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl es HETSYN 3 MGH ter HETNAM MGH methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D- HETNAM 2 MGH histidinate FORMUL MGH C20 H24 N4 O6 RESIDUE MGI 38 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 C9 CONECT C9 4 O1 H91 H92 H93 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O3 C6 CONECT O3 2 C7 HO3 CONECT C6 3 C7 C5 H6 CONECT C3 3 C2 C8 C4 CONECT C8 4 C3 H81 H82 H83 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O4 CONECT O4 2 C5 C10 CONECT C10 3 O4 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C11 3 C10 O5 C12 CONECT O5 2 C11 HO5 CONECT C12 3 C11 O6 C13 CONECT O6 2 C12 HO6 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 C16 CONECT C16 4 C14 H161 H162 H163 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT HO5 1 O5 END HET MGI 38 HETSYN MGI methyl-gerfelin HETNAM MGI methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-me HETNAM 2 MGI thylbenzoate FORMUL MGI C16 H16 O6 RESIDUE MGJ 56 CONECT C10 3 N09 N11 H10 CONECT N12 3 C13 C05 HN12 CONECT C13 3 N12 C15 O14 CONECT C15 4 C13 N16 H15 H15A CONECT C17 4 N16 C18 H17 H17A CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 4 N16 C27 H26 H26A CONECT O04 1 C03 CONECT C03 3 O04 N02 C05 CONECT N02 3 C03 C01 HN02 CONECT C01 4 N02 H01 H01A H01B CONECT C05 4 N12 C03 C06 H05 CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 3 C10 C08 HN09 CONECT N11 2 C10 C07 CONECT O14 1 C13 CONECT N16 3 C15 C17 C26 CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 H27 CONECT O29 1 C27 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C20 C18 H19 H19A CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN02 1 N02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT HN09 1 N09 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 O28 END HET MGJ 56 HETSYN MGJ [{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarb HETSYN 2 MGJ amoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid HETNAM MGJ N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-h HETNAM 2 MGJ istidinamide FORMUL MGJ C20 H27 N5 O4 RESIDUE MGK 55 CONECT C10 3 N11 N09 H10 CONECT N12 3 C13 C05 HN12 CONECT C13 3 N12 C15 O14 CONECT C15 4 C13 N16 H15 H15A CONECT C17 4 N16 C18 H17 H17A CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C26 4 C27 N16 H26 H26A CONECT O29 2 C27 HO29 CONECT C27 3 C26 O29 O28 CONECT O28 1 C27 CONECT N16 3 C15 C17 C26 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C20 C18 H19 H19A CONECT C25 3 C20 C24 H25 CONECT C23 3 C22 C24 H23 CONECT O14 1 C13 CONECT C05 4 N12 C03 C06 H05 CONECT C03 3 C05 O04 O02 CONECT O04 1 C03 CONECT O02 2 C03 C01 CONECT C01 4 O02 H01 H01A H01B CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 N11 C08 CONECT N11 3 C10 C07 HN11 CONECT N09 2 C10 C08 CONECT C08 3 C07 N09 H08 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO29 1 O29 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H05 1 C05 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT HN11 1 N11 END HET MGK 55 HETSYN MGK ((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acety HETSYN 2 MGK lamino}-3-(1H-imidazol-4-yl)-propionic acid methyl este HETSYN 3 MGK r HETNAM MGK methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-his HETNAM 2 MGK tidinate FORMUL MGK C20 H26 N4 O5 RESIDUE MGL 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MGL 27 HETNAM MGL O1-METHYL-GLUCOSE FORMUL MGL C7 H14 O6 RESIDUE MGM 66 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 N3 HC51 HC52 CONECT N3 3 C5 C4 C2 CONECT C4 4 N3 HC41 HC42 HC43 CONECT C2 4 N3 C1 HC21 HC22 CONECT C1 4 C2 O1 HC11 HC12 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA H1AO CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 xxCONECT H1AO 1 O1A xxCONECT H1BO 1 O1B xxCONECT H2BO 1 O2B END HET MGM 66 HETSYN MGM 3-AZAGERANYLGERANYL DIPHOSPHATE HETNAM MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL HETNAM 2 MGM -DIPHOSPHATE FORMUL MGM C19 H37 N1 O7 P2 RESIDUE MGN 23 CONECT N 3 CA H H2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HN21 HN22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 NE2 CONECT HN22 1 NE2 CONECT HXT 1 OXT END HET MGN 23 HETNAM MGN 2-METHYL-GLUTAMINE FORMUL MGN C6 H12 N2 O3 RESIDUE MGO 53 CONECT OAJ 2 PBE HAJ CONECT PBE 4 OAJ OAD OAI OAS CONECT OAD 2 PBE HAD CONECT OAI 1 PBE CONECT OAS 2 PBE PBG CONECT PBG 4 OAS OAL OAF OAT CONECT OAL 2 PBG HAL CONECT OAF 1 PBG CONECT OAT 2 PBG PBF CONECT PBF 4 OAT OAK OAE O5' CONECT OAK 2 PBF HAK CONECT OAE 1 PBF CONECT O5' 2 PBF C5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' NBC H1 CONECT NBC 3 C1' CAN CAW CONECT CAN 3 NBC NBD HAN CONECT NBD 3 CAN CAA CAX CONECT CAA 4 NBD HAA1 HAA2 HAA3 CONECT CAX 3 NBD CAW CAV CONECT CAW 3 NBC CAX CAM CONECT CAM 3 CAW CAU HAM CONECT CAU 3 CAM NAB NAP CONECT NAB 3 CAU HAB1 HAB2 CONECT NAP 3 CAU CAV HAP CONECT CAV 3 CAX NAP OAC CONECT OAC 1 CAV xxCONECT HAJ 1 OAJ xxCONECT HAD 1 OAD xxCONECT HAL 1 OAL xxCONECT HAK 1 OAK CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT H1 1 C1' CONECT HA 1 O3' CONECT H2 1 C2' CONECT HB 1 O2' CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAP 1 NAP END HET MGO 53 HETNAM MGO [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4, HETNAM 2 MGO 5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYD HETNAM 3 MGO ROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE FORMUL MGO C12 H20 N4 O14 P3 1+ RESIDUE MGP 52 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA H16 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H17 CONECT O2B 1 PB CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 2 PC H18 CONECT O2C 1 PC CONECT O3C 2 PC H19 CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 xxCONECT H16 1 O1A xxCONECT H17 1 O1B xxCONECT H18 1 O1C xxCONECT H19 1 O3C END HET MGP 52 HETNAM MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE FORMUL MGP C11 H19 N5 O14 P3 1+ RESIDUE MGQ 52 CONECT CAK 3 CAI CAU HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAU HAL CONECT CAU 3 CAK CAL CAO CONECT CAO 4 CAU N7 HAO1 HAO2 CONECT N7 3 CAO C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PBE CONECT PBE 4 O5' OP2 OP3 OP1 CONECT OP2 2 PBE HOP2 CONECT OP3 2 PBE HOP3 CONECT OP1 1 PBE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET MGQ 52 HETNAM MGQ 7-BENZYL GUANINE MONOPHOSPHATE FORMUL MGQ C17 H21 N5 O8 P1 1+ RESIDUE MGR 50 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C2 C6 H71 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT C24 4 N3 H241 H242 H243 CONECT C25 4 N3 H251 H252 H253 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MGR 50 HETNAM MGR MALACHITE GREEN FORMUL MGR C23 H25 N2 1+ RESIDUE MGS 43 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 C7 CONECT C7 4 O1 HC71 HC72 HC73 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 HC81 HC82 HC83 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 HC4 CONECT N4 3 C4 C9 HN4 CONECT C9 3 N4 O9 C10 CONECT O9 1 C9 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT C12 4 O12 C11 H121 H122 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT HC1 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC2 1 C2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC10 1 C10 CONECT HO10 1 O10 END HET MGS 43 HETNAM MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY HETNAM 2 MGS -ALPHA-D-MANNOPYRANOSIDE FORMUL MGS C12 H23 N1 O7 RESIDUE MGT 53 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MGT 53 HETNAM MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE FORMUL MGT C11 H20 N5 O14 P3 RESIDUE MGU 77 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 HC81 HC82 HC83 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 HC4 CONECT N4 3 C4 C9 HN4 CONECT C9 3 N4 O9 C10 CONECT O9 1 C9 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT C12 4 O12 C11 H121 H122 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT C21 4 C22 O21 O25 HC21 CONECT O1 2 C1 C22 CONECT C27 4 O21 H271 H272 H273 CONECT C22 4 C21 O1 C23 HC22 CONECT O21 2 C21 C27 CONECT C23 4 C22 O23 C24 HC23 CONECT O23 2 C23 HO23 CONECT C24 4 C23 N24 C25 HC24 CONECT N24 3 C24 C29 HN24 CONECT C29 3 N24 O29 C30 CONECT O29 1 C29 CONECT C25 4 C24 O25 C26 HC25 CONECT O25 2 C21 C25 CONECT C26 4 C25 H261 H262 H263 CONECT C32 4 O32 C31 H321 H322 CONECT O32 2 C32 HO32 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C29 C31 O30 HC30 CONECT O30 2 C30 HO30 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC10 1 C10 CONECT HO10 1 O10 CONECT HC21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HO23 1 O23 CONECT HC24 1 C24 CONECT HN24 1 N24 CONECT HC25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HO32 1 O32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HC30 1 C30 CONECT HO30 1 O30 END HET MGU 77 HETNAM MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOX HETNAM 2 MGU Y-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4-DIHYDROXY HETNAM 3 MGU -BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D-MANNOPYRANOSE FORMUL MGU C22 H40 N2 O13 RESIDUE MGV 52 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAU HAI CONECT CAU 3 CAI FAH CAJ CONECT FAH 1 CAU CONECT CAJ 3 CAU CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAK CAL CAO CONECT CAO 4 CAV N7 HAO1 HAO2 CONECT N7 3 CAO C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP3 OP2 OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET MGV 52 HETNAM MGV P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE FORMUL MGV C17 H20 F1 N5 O8 P1 1+ RESIDUE MGW 52 CONECT C10 3 N09 N11 H10 CONECT N12 3 C13 C05 HN12 CONECT C13 3 N12 C15 O14 CONECT C15 4 C13 N16 H115 H215 CONECT C17 4 N16 C18 H117 H217 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT C26 3 C25 O27 O28 CONECT O04 1 C03 CONECT C03 3 O04 O02 C05 CONECT O02 2 C03 C01 CONECT C01 4 O02 H101 H201 H301 CONECT C05 4 N12 C03 C06 H05 CONECT C06 4 C05 C07 H106 H206 CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 2 C10 C08 CONECT N11 3 C10 C07 HN11 CONECT O14 1 C13 CONECT N16 3 C15 C17 C25 CONECT C25 4 C26 N16 H125 H225 CONECT O27 2 C26 H25 CONECT O28 1 C26 CONECT C18 4 C17 C19 H118 H218 CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 H23 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H301 1 C01 CONECT H05 1 C05 CONECT H106 1 C06 CONECT H206 1 C06 CONECT H08 1 C08 CONECT HN11 1 N11 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H23 1 C23 CONECT H25 1 O27 END HET MGW 52 HETSYN MGW ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino] HETSYN 2 MGW -3-(1H-imidazol-4-yl)-propionic acid methyl ester HETNAM MGW methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-hist HETNAM 2 MGW idinate FORMUL MGW C19 H24 N4 O5 RESIDUE MGX 12 CONECT CD 4 NE HD1 HD2 HD3 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 END HET MGX 12 HETNAM MGX 1-METHYLGUANIDINE FORMUL MGX C2 H7 N3 RESIDUE MGY 13 CONECT N 3 CA CN HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN END HET MGY 13 HETNAM MGY N-METHYLGLYCINE FORMUL MGY C3 H7 N1 O2 RESIDUE MH0 79 CONECT CHA 3 C1A C4D H1 CONECT CHB 3 C4A C1B H2 CONECT CHC 3 C4B C1C H3 CONECT CHD 3 C4C C1D H4 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A H5 H6 H7 CONECT CAA 4 C2A CBA H8 H9 CONECT CBA 4 CAA CGA H10 H11 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H12 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B H13 H14 H15 CONECT CAB 4 C3B CBB H16 H17 CONECT CBB 4 CAB H18 H19 H20 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C H21 H22 H23 CONECT CAC 4 C3C CBC H24 H25 CONECT CBC 4 CAC H26 H27 H28 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D H29 H30 H31 CONECT CAD 4 C3D CBD H32 H33 CONECT CBD 4 CAD CGD H34 H35 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H36 CONECT O2D 1 CGD CONECT NA 3 C1A C4A FE CONECT NB 3 C1B C4B FE CONECT NC 3 C1C C4C FE CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT H1 1 CHA CONECT H2 1 CHB CONECT H3 1 CHC CONECT H4 1 CHD CONECT H5 1 CMA CONECT H6 1 CMA CONECT H7 1 CMA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CBA CONECT H11 1 CBA CONECT H12 1 O2A CONECT H13 1 CMB CONECT H14 1 CMB CONECT H15 1 CMB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CBB CONECT H19 1 CBB CONECT H20 1 CBB CONECT H21 1 CMC CONECT H22 1 CMC CONECT H23 1 CMC CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CBC CONECT H27 1 CBC CONECT H28 1 CBC CONECT H29 1 CMD CONECT H30 1 CMD CONECT H31 1 CMD CONECT H32 1 CAD CONECT H33 1 CAD CONECT H34 1 CBD CONECT H35 1 CBD CONECT H36 1 O1D END HET MH0 79 HETNAM MH0 Mesoheme FORMUL MH0 C34 H36 Fe1 N4 O4 RESIDUE MH1 23 CONECT N 3 CA HN HNA CONECT C2 4 NE2 H2 H2A H2B CONECT C 3 CA O OXT CONECT NE2 3 C2 CD2 CE1 CONECT CD2 3 NE2 CG HD2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 2 CE1 CG CONECT CG 3 CD2 ND1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 N C CB HA CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT OXT 2 C HXT CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET MH1 23 HETNAM MH1 1-methyl-L-histidine FORMUL MH1 C7 H11 N3 O2 RESIDUE MH2 3 CONECT MN 1 O1 CONECT O1 2 MN H2 CONECT H2 1 O1 END HET MH2 3 HETSYN MH2 [MN(OH)]+ HETNAM MH2 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH2 H1 Mn1 O1 2+ RESIDUE MH3 3 CONECT MN 1 O1 CONECT O1 2 MN H2 CONECT H2 1 O1 END HET MH3 3 HETSYN MH3 [MN(OH)]2+ HETNAM MH3 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH3 H1 Mn1 O1 3+ RESIDUE MH4 72 CONECT O23 1 C21 CONECT C21 3 O23 N22 C20 CONECT N22 3 C21 C32 H22 CONECT C32 4 N22 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 N36 H37 CONECT N36 2 C37 C35 CONECT C35 3 N36 C39 C34 CONECT C39 4 C35 H391 H392 H393 CONECT C34 3 C33 C35 H34 CONECT C20 3 C21 C16 N19 CONECT C16 3 C20 C8 C17 CONECT C8 4 C16 C9 H81C H82C CONECT N19 2 C20 N18 CONECT N18 3 N19 C24 C17 CONECT C24 4 N18 H241 H242 H243 CONECT C17 3 C16 N18 C10 CONECT C10 3 C17 N15 C11 CONECT N15 2 C10 C14 CONECT C14 3 N15 N13 N1 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 C10 C12 C9 CONECT C9 4 C8 C11 H91C H92C CONECT N1 3 C14 C2 H1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 N25 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N25 3 C5 C30 C26 CONECT C30 4 N25 C29 H301 H302 CONECT C29 4 C30 N28 H291 H292 CONECT N28 3 C29 C31 C27 CONECT C31 4 N28 H311 H312 H313 CONECT C27 4 N28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT H22 1 N22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 END HET MH4 72 HETNAM MH4 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N- HETNAM 2 MH4 [(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[ HETNAM 3 MH4 4,3-H]QUINAZOLINE-3-CARBOXAMIDE FORMUL MH4 C29 H33 N9 O1 RESIDUE MH6 12 CONECT N 2 CA H CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HG 1 OG END HET MH6 12 HETNAM MH6 3-hydroxy-2-iminopropanoic acid FORMUL MH6 C3 H5 N1 O3 RESIDUE MH9 34 CONECT C 3 O C1 OXT CONECT O 1 C CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HXT 1 OXT END HET MH9 34 HETNAM MH9 (2E,4E)-DODECA-2,4-DIENOIC ACID FORMUL MH9 C12 H20 O2 RESIDUE MHA 23 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT C3 4 N1 C4 HC31 HC32 CONECT C4 3 C3 O3 O4 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C5 4 N1 C6 HC51 HC52 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 HN21 HN22 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HO3 1 O3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MHA 23 HETSYN MHA N-(2-ACETAMIDO)IMINODIACETIC ACID HETNAM MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID FORMUL MHA C6 H10 N2 O5 RESIDUE MHB 31 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CM3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CM3 4 C3' HM31 HM32 HM33 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MHB 31 HETNAM MHB 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MHB C14 H12 N2 O3 RESIDUE MHC 34 CONECT S1 2 C2 H1 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N12 CONECT C11 4 N6 C10 H111 H112 CONECT N12 3 C10 C13 H12 CONECT C14 3 C9 C13 C18 CONECT C13 3 N12 C14 C15 CONECT C15 3 C13 C16 H15 CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET MHC 34 HETNAM MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPA HETNAM 2 MHC N-1-ONE FORMUL MHC C14 H16 N2 O1 S1 RESIDUE MHD 20 CONECT C10 4 N3 H1 H2 H3 CONECT N3 3 C10 C2 C4 CONECT C2 3 N3 C1 H4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C1 CONECT C1 3 C2 C9 O1 CONECT O1 2 C1 H9 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 O1 END HET MHD 20 HETNAM MHD 1-methyl-1H-indol-3-ol FORMUL MHD C9 H9 N1 O1 RESIDUE MHE 25 CONECT C1 3 O1 C2 O12 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 C8 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C5 H7 H7A H7B CONECT C8 4 C5 H8 H8A H8B CONECT O12 2 C1 HO12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO12 1 O12 END HET MHE 25 HETNAM MHE 5,5-dimethyl-2-oxohexanoic acid FORMUL MHE C8 H14 O3 RESIDUE MHF 56 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C11 C15 CONECT C11 4 N5 N10 H111 H112 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET MHF 56 HETNAM MHF 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID FORMUL MHF C20 H23 N7 O6 RESIDUE MHH 28 CONECT C1 4 C2 P H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C7 4 O1 H7 H7A H7B CONECT P 4 C1 O1 O2 O3 CONECT O1 2 C7 P CONECT O2 2 P HO2 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT O3 1 P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 xxCONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET MHH 28 HETNAM MHH methyl hydrogen (R)-hexylphosphonate FORMUL MHH C7 H17 O3 P1 RESIDUE MHI 53 CONECT C1 4 C2 H11C H12C H13C CONECT N1 3 C2 H11N H12N CONECT O1 1 C3 CONECT C2 4 C1 N1 C3 H2 CONECT N2 3 C3 C4 HA CONECT O2 1 C5 CONECT C3 3 O1 C2 N2 CONECT N3 3 C8 C9 H3 CONECT O3 2 C5 HB CONECT C4 4 N2 C5 C6 H4 CONECT N4 3 C14 H41N H42N CONECT O4 1 C8 CONECT C5 3 O2 O3 C4 CONECT O5 1 C10 CONECT C6 4 C4 C7 H61C H62C CONECT O6 2 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT O7 1 C15 CONECT C8 3 N3 O4 C7 CONECT O8 2 C15 H8 CONECT C9 4 N3 C10 C11 H9 CONECT C10 3 O5 O6 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C15 3 O7 O8 C14 CONECT C14 4 N4 C13 C15 H14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HA 1 N2 CONECT H4 1 C4 CONECT H3 1 N3 CONECT H9 1 C9 CONECT HB 1 O3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H14 1 C14 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H6 1 O6 CONECT H8 1 O8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET MHI 53 HETNAM MHI L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID FORMUL MHI C15 H26 N4 O8 RESIDUE MHL 26 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 OD3 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT OD3 2 CG HD3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HD3 1 OD3 END HET MHL 26 HETNAM MHL N-METHYL-4-HYDROXY-LEUCINE FORMUL MHL C7 H15 N1 O3 RESIDUE MHM 75 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA HMA2 HMA3 CONECT CBA 4 CAA CGA HBA HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD HAD2 CONECT CBD 4 CAD CGD HBD HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD HO2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA 1 CAA CONECT HAA2 1 CAA CONECT HMA 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBC2 1 CBC CONECT HMD 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 CAD CONECT HAD2 1 CAD CONECT HBD 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D END HET MHM 75 HETSYN MHM MESOHEME HETNAM MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2, HETNAM 2 MHM 18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON FORMUL MHM C34 H32 Fe1 N4 O4 2+ RESIDUE MHN 27 CONECT O1 2 C8 HO1 CONECT C8 4 O1 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C2 H41 H42 CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C3 4 C2 H31 H32 H33 CONECT HO1 1 O1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET MHN 27 HETSYN MHN METHYL HEPTANOL HETNAM MHN 6-METHYLHEPTAN-1-OL FORMUL MHN C8 H18 O1 RESIDUE MHO 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 3 CG CE OD1 CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MHO 21 HETNAM MHO S-OXYMETHIONINE FORMUL MHO C5 H11 N1 O3 S1 RESIDUE MHR 35 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 N1 H3 CONECT C1 3 C2 C10 O1 CONECT C11 3 C14 N5 C9 CONECT N6 3 C12 HN6 HN6A CONECT C12 3 N6 N7 N5 CONECT N7 2 C12 C13 CONECT C13 3 N7 C14 H13 CONECT C14 3 C11 C13 H14 CONECT N5 2 C11 C12 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 N2 H8 CONECT N2 3 C8 C4 HN2 CONECT C4 3 N2 N1 C10 CONECT N1 2 C3 C4 CONECT C10 3 C1 C9 C4 CONECT O1 2 C1 C15 CONECT C15 4 O1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET MHR 35 HETNAM MHR 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2- HETNAM 2 MHR amine FORMUL MHR C14 H15 N5 O1 RESIDUE MHS 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 CM CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT CM 4 ND1 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET MHS 23 HETNAM MHS N1-METHYLATED HISTIDINE FORMUL MHS C7 H11 N3 O2 RESIDUE MHT 25 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 S3 H3 CONECT C4 4 C3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT S3 2 C3 CM CONECT CM 4 S3 H1M H2M H3M CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1M 1 CM CONECT H2M 1 CM CONECT H3M 1 CM END HET MHT 25 HETNAM MHT (3R)-3-(METHYLSULFANYL)-1-AZABICYCLO[2.2.2]OCTANE FORMUL MHT C8 H15 N1 S1 RESIDUE MHU 34 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 NZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT NZ 3 CZ CZ1 CZ2 CONECT CZ1 4 NZ H11 H12 H13 CONECT CZ2 4 NZ H21 H22 H23 CONECT CM 4 N HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H11 1 CZ1 CONECT H12 1 CZ1 CONECT H13 1 CZ1 CONECT H21 1 CZ2 CONECT H22 1 CZ2 CONECT H23 1 CZ2 END HET MHU 34 HETNAM MHU 4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE FORMUL MHU C12 H18 N2 O2 RESIDUE MHV 19 CONECT N 3 CA CE H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 CD2 CONECT OD1 1 CG CONECT CD2 4 CG CE HD1 HD2 CONECT CE 4 N CD2 HE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HE1 1 CE CONECT HE2 1 CE CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD2 CONECT HD2 1 CD2 END HET MHV 19 HETNAM MHV 4-OXO-L-PIPECOLIC ACID FORMUL MHV C6 H9 N1 O3 RESIDUE MHW 15 CONECT N 2 CA CE CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA OG1 CG2 CONECT OG1 2 CB HG1 CONECT CG2 3 CB CD HG2 CONECT CD 3 CG2 CE HD CONECT CE 3 N CD HE CONECT OXT 2 C HXT CONECT HE 1 CE CONECT HXT 1 OXT CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD 1 CD END HET MHW 15 HETNAM MHW 3-HYDROXYPICOLINIC ACID FORMUL MHW C6 H5 N1 O3 RESIDUE MHZ 49 CONECT N 3 NA HN1 HN2 CONECT NA 3 N CB HNA1 CONECT CB 4 NA CC HB1 HB2 CONECT CC 4 CB CG HCC1 HCC2 CONECT CG 4 CC ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN1 1 N CONECT HN2 1 N CONECT HNA1 1 NA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MHZ 49 HETNAM MHZ 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE FORMUL MHZ C14 H24 N8 O3 RESIDUE MI0 40 CONECT F1 1 C10 CONECT F2 1 C10 CONECT N1 3 C1 H1 H22 CONECT N2 3 C11 C12 H21 CONECT O1 2 C9 H2 CONECT O2 1 C11 CONECT C1 4 N1 C2 C9 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C5 H6 CONECT C4 4 C3 C6 H7 H8 CONECT C5 4 C3 C7 H9 H10 CONECT C6 4 C4 C8 H11 H12 CONECT C7 4 C5 C8 H13 H14 CONECT C8 4 C6 C7 H15 H16 CONECT C9 4 O1 C1 C10 H17 CONECT C10 4 F1 F2 C9 C11 CONECT C11 3 N2 O2 C10 CONECT C12 4 N2 H18 H19 H20 CONECT H1 1 N1 CONECT H2 1 O1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 N2 CONECT H22 1 N1 END HET MI0 40 HETNAM MI0 (3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N- HETNAM 2 MI0 methyl-pentanamide FORMUL MI0 C12 H22 F2 N2 O2 RESIDUE MI1 43 CONECT C1 4 C2 C6 N8 H1 CONECT C2 4 C1 N3 H2 H2A CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 C7 H6 CONECT N3 3 C2 C4 C20 CONECT O21 1 C20 CONECT C20 3 N3 O21 C22 CONECT C22 4 C20 C23 H22 H22A CONECT C23 2 C22 N24 CONECT N24 1 C23 CONECT C7 4 C6 H7 H7A H7B CONECT N8 3 C1 C9 C10 CONECT C9 4 N8 H9 H9A H9B CONECT C10 3 N8 C15 N19 CONECT C15 3 C10 C16 C14 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 N12 H11 CONECT N12 3 C11 C14 HN12 CONECT C14 3 C15 N12 N17 CONECT N17 2 C14 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C10 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H18 1 C18 CONECT HN12 1 N12 END HET MI1 43 HETSYN MI1 CP-690,550 HETNAM MI1 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidi HETNAM 2 MI1 n-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile FORMUL MI1 C16 H20 N6 O1 RESIDUE MI2 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET MI2 34 HETNAM MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL MI2 C16 H15 N3 RESIDUE MI3 63 CONECT CA7 4 NA1 HA7 HA7A HA7B CONECT NA1 3 CA7 CA6 HNA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 2 PA HO3A CONECT O2A 1 PA CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB PG CONECT PG 4 O1B O3G O1G O2G CONECT O3G 2 PG HO3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HA7 1 CA7 CONECT HA7A 1 CA7 CONECT HA7B 1 CA7 CONECT HNA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 xxCONECT HO3A 1 O3A xxCONECT HO3B 1 O3B xxCONECT HO3G 1 O3G xxCONECT HO1G 1 O1G END HET MI3 63 HETNAM MI3 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetra HETNAM 2 MI3 hydrogen triphosphate) FORMUL MI3 C18 H22 N5 O15 P3 RESIDUE MI4 93 CONECT C16 4 C15 C17 H16 H16A CONECT C21 4 C20 H21 H21A H21B CONECT C34 4 C33 C29 H34 H34A CONECT C15 4 C16 C14 H15 H15A CONECT C13 4 C14 C12 C18 C17 CONECT C28 3 C2 H28 H28A CONECT C37 4 C35 C29 H37 H37A CONECT C14 4 C15 C13 C8 H14 CONECT C33 4 C34 C32 C38 H33 CONECT C35 4 C37 C36 C38 H35 CONECT C30 4 C31 C29 H30 H30A CONECT C8 3 C14 C7 C9 CONECT C12 4 C13 C11 H12 H12A CONECT C18 4 C13 H18 H18A H18B CONECT C31 4 C30 C32 C36 H31 CONECT C11 4 C12 C9 H11 H11A CONECT C7 3 C8 C6 H7 CONECT C32 4 C33 C31 H32 H32A CONECT C23 3 C22 C24 H23 CONECT C22 3 C23 C20 H22 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O3 H25 CONECT C20 4 C21 C22 C17 H20 CONECT C26 4 C25 C29 H26 H26A CONECT C17 4 C16 C13 C20 H17 CONECT C29 4 C34 C37 C30 C26 CONECT C3 4 C4 C2 O2 H3 CONECT C9 4 C8 C11 H9 H9A CONECT C6 3 C7 C5 H6 CONECT C36 4 C35 C31 H36 H36A CONECT C38 4 C33 C35 H38 H38A CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H10 H10A CONECT C1 4 C10 C2 O1 H1 CONECT C4 4 C3 C5 H4 H4A CONECT C2 3 C28 C3 C1 CONECT O3 2 C25 HO3 CONECT O1 2 C1 HO1 CONECT O2 2 C3 HO2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H14 1 C14 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H31 1 C31 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H7 1 C7 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET MI4 93 HETNAM MI4 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[ HETNAM 2 MI4 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl HETNAM 3 MI4 }-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL MI4 C36 H54 O3 RESIDUE MI5 50 CONECT C01 3 C02 C05 C12 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C23 HN10 CONECT C11 4 C07 C13 C17 H11 CONECT C12 3 C01 C18 C21 CONECT C13 4 C11 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C11 C16 H17 H17A CONECT C18 3 C12 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 C22 CONECT C21 3 C12 N20 H21 CONECT C22 4 N20 H22 H22A H22B CONECT C23 3 N10 S24 C27 CONECT S24 2 C23 N25 CONECT N25 2 S24 C26 CONECT C26 3 N25 C27 C28 CONECT C27 3 C23 C26 H27 CONECT C28 4 C26 H28 H28A H28B CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET MI5 50 HETNAM MI5 N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl HETNAM 2 MI5 )-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-ami HETNAM 3 MI5 ne FORMUL MI5 C19 H22 N8 S1 RESIDUE MI6 74 CONECT C1 3 C2 C7 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL4 C5 CONECT CL4 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 C9 C12 C31 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C1 C9 HN11 CONECT C12 4 C8 C13 N18 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT N18 3 C12 C19 HN18 CONECT C19 4 N18 C20 C31 H19 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 H24 H24A N25 CONECT C31 4 C8 C19 C32 H31 CONECT C32 3 C31 C33 C39 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C33 CL36 C37 CONECT CL36 1 C35 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C32 C38 H39 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT N25 3 C24 C26 C30 CONECT C29 4 O28 C30 H29A H29B CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H27A H27B CONECT C26 4 N25 C27 H26A H26B CONECT C30 4 N25 C29 H30A H30B CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET MI6 74 HETNAM MI6 (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)- HETNAM 2 MI6 2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo HETNAM 3 MI6 -1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxami HETNAM 4 MI6 de FORMUL MI6 C29 H35 Cl2 F1 N4 O3 RESIDUE MIA 56 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C12 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S10 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S10 2 C2 C11 CONECT C11 4 S10 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET MIA 56 HETNAM MIA 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL MIA C16 H26 N5 O7 P1 S1 RESIDUE MIB 28 CONECT O1 1 CO CONECT CO 3 O1 CM CA CONECT CM 4 CO HM1 HM2 HM3 CONECT CA 3 CO CB HA CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CN1 CE2 CONECT CN1 4 NE1 HN1 HN2 HN3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET MIB 28 HETNAM MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE FORMUL MIB C13 H13 N1 O1 RESIDUE MIC 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CM2 O7 C3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MIC 24 HETNAM MIC ALPHA-METHYLISOCITRIC ACID FORMUL MIC C7 H10 O7 RESIDUE MID 68 CONECT S 4 O1S O2S C2 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N 3 S CA H CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H2 CONECT CA1 4 N1 CB CB1 HA CONECT CB 3 CA1 O1 N11 CONECT O1 1 CB CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT N11 3 CB C21 C61 CONECT C21 4 N11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT H2 1 N1 CONECT HA 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 END HET MID 68 HETSYN MID NAPAP HETNAM MID 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D- HETNAM 2 MID phenylalanyl]piperidine FORMUL MID C27 H31 N5 O4 S1 RESIDUE MIG 31 CONECT OAA 2 CAF HOAA CONECT OAB 2 CAG HOAB CONECT OAC 2 CAJ HOAC CONECT OAD 2 CAK HOAD CONECT OAE 2 CAL HOAE CONECT CAF 4 OAA CAH HAF HAFA CONECT CAG 4 OAB CAM HAG HAGA CONECT CAH 4 CAF NAN HAH HAHA CONECT CAI 4 CAJ NAN HAI HAIA CONECT CAJ 4 OAC CAI CAK HAJ CONECT CAK 4 OAD CAJ CAL HAK CONECT CAL 4 OAE CAK CAM HAL CONECT CAM 4 CAG CAL NAN HAM CONECT NAN 3 CAH CAI CAM CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM END HET MIG 31 HETNAM MIG (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piper HETNAM 2 MIG idine-3,4,5-triol FORMUL MIG C8 H17 N1 O5 RESIDUE MIH 52 CONECT CAA 3 CAB CAF FAG CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAI CONECT CAE 3 CAD CAF FAH CONECT CAF 3 CAA CAE HAF CONECT FAG 1 CAA CONECT FAH 1 CAE CONECT CAI 3 CAD CAJ CAN CONECT CAJ 3 CAI CAK CAO CONECT CAK 3 CAJ NAL CAR CONECT NAL 2 CAK CAM CONECT CAM 3 NAL CAN CBB CONECT CAN 3 CAI CAM HAN CONECT CAO 3 CAJ CAP HAO CONECT CAP 3 CAO NAQ HAP CONECT NAQ 3 CAP CAR OBA CONECT CAR 3 CAK NAQ CAS CONECT CAS 3 CAR CAT CAX CONECT CAT 3 CAS CAU CLAZ CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW CLAY CONECT CLAY 1 CAX CONECT CLAZ 1 CAT CONECT OBA 1 NAQ CONECT CBB 4 CAM CBC CBG HBB CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC NBE HBD HBDA CONECT NBE 3 CBD CBF HNBE CONECT CBF 4 NBE CBG HBF HBFA CONECT CBG 4 CBB CBF HBG HBGA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HNBE 1 NBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG END HET MIH 52 HETNAM MIH 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperid HETNAM 2 MIH in-4-yl-1,7-naphthyridine 7-oxide FORMUL MIH C25 H19 Cl2 F2 N3 O1 RESIDUE MII 46 CONECT C 3 O CA NAX CONECT N 3 CA CAQ HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SAO NAX HB CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 OAN HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAY HAD HADA HADB CONECT OAE 1 CAP CONECT OAF 1 CAQ CONECT OAH 2 CAP HOAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAS HAJ CONECT CAK 3 CAI CAT HAK CONECT OAM 2 CAA CAS CONECT OAN 2 CAB CAT CONECT SAO 2 CB CAY CONECT CAP 3 OAE OAH CAW CONECT CAQ 3 N OAF CAU CONECT CAS 3 CAJ OAM CAU CONECT CAT 3 CAK OAN CAU CONECT CAU 3 CAQ CAS CAT CONECT CAW 4 CAP NAX CAY HAW CONECT NAX 3 C CB CAW CONECT CAY 4 CAC CAD SAO CAW CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAW 1 CAW END HET MII 46 HETNAM MII methicillin FORMUL MII C17 H20 N2 O6 S1 RESIDUE MIK 36 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 2 CE CI1 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 3 CI1 HI1 HN1 CONECT CI3 3 CI2 CI4 HI3 CONECT CI4 3 CI3 NI2 HI4 CONECT NI2 2 CI4 CI5 CONECT CI5 3 NI2 CI6 HI5 CONECT CI6 3 CI2 CI5 HI6 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HI1 1 NI1 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI6 1 CI6 CONECT HXT 1 OXT CONECT HN1 1 NI1 END HET MIK 36 HETNAM MIK METHYL ISONICOTINIMIDATE LYSINE FORMUL MIK C12 H18 N4 O2 RESIDUE MIL 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C2A N3 CONECT C4 3 C5 O4 N3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5A 2 C5 N5A CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N4' H3' CONECT C5' 3 C6' N4' H5' CONECT C6' 3 C1' C5' H6' CONECT O4 1 C4 CONECT N3 3 C2 C4 HN3 CONECT N5A 1 C5A CONECT N4' 2 C3' C5' CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN3 1 N3 END HET MIL 25 HETNAM MIL MILRINONE FORMUL MIL C12 H9 N3 O1 RESIDUE MIM 95 CONECT CIB 4 CBB HIB1 HIB2 HIB3 CONECT NGB 2 CBB CDB CONECT CBB 3 CIB NGB NAB CONECT NAB 3 CBB CEB C9B CONECT CEB 3 NAB CDB HEB CONECT CDB 3 NGB CEB HDB CONECT C9B 4 NAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C6B H7B1 H7B2 CONECT C6B 4 C7B C3B H6B1 H6B2 CONECT C3B 3 C6B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C2B C0B H1B CONECT C0B 3 C1B C5B CAB CONECT C5B 3 C0B C4B H5B CONECT C4B 3 C3B C5B H4B CONECT CAB 4 C0B CB HAB1 HAB2 CONECT CB 3 CAB OB NS CONECT OB 1 CB CONECT NS 3 CB CAS HNS CONECT CAS 4 NS CS CBS HAS CONECT CS 3 CAS OS NK CONECT OS 1 CS CONECT CBS 4 CAS OGS HBS1 HBS2 CONECT OGS 2 CBS HOGS CONECT NK 3 CS CAK HNK CONECT CAK 4 NK CK CBK HAK CONECT CK 3 CAK OK NY CONECT OK 1 CK CONECT CBK 4 CAK CGK HBK1 HBK2 CONECT CGK 4 CBK CDK HGK1 HGK2 CONECT CDK 4 CGK CEK HDK1 HDK2 CONECT CEK 4 CDK NZK HEK1 HEK2 CONECT NZK 3 CEK HNZ1 HNZ2 CONECT NY 3 CK CAY HNY CONECT CAY 4 NY CBY HAY1 HAY2 CONECT CBY 4 CAY CGY HBY1 HBY2 CONECT CGY 4 CBY CKY CDY HGY CONECT CKY 4 CGY CHY HKY1 HKY2 CONECT CHY 4 CKY CZY HHY1 HHY2 CONECT CZY 4 CHY CEY HZY1 HZY2 CONECT CEY 4 CZY CDY HEY1 HEY2 CONECT CDY 4 CGY CEY HDY1 HDY2 CONECT HIB1 1 CIB CONECT HIB2 1 CIB CONECT HIB3 1 CIB CONECT HEB 1 CEB CONECT HDB 1 CDB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HNS 1 NS CONECT HAS 1 CAS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HOGS 1 OGS CONECT HNK 1 NK CONECT HAK 1 CAK CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HGK1 1 CGK CONECT HGK2 1 CGK CONECT HDK1 1 CDK CONECT HDK2 1 CDK CONECT HEK1 1 CEK CONECT HEK2 1 CEK CONECT HNZ1 1 NZK CONECT HNZ2 1 NZK CONECT HNY 1 NY CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HGY 1 CGY CONECT HKY1 1 CKY CONECT HKY2 1 CKY CONECT HHY1 1 CHY CONECT HHY2 1 CHY CONECT HZY1 1 CZY CONECT HZY2 1 CZY CONECT HEY1 1 CEY CONECT HEY2 1 CEY CONECT HDY1 1 CDY CONECT HDY2 1 CDY END HET MIM 95 HETNAM MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PH HETNAM 2 MIM ENYL]ACETYL]-SERYL]-LYSINYL]-AMINE FORMUL MIM C33 H52 N6 O4 RESIDUE MIN 62 CONECT N13 3 C15 C14 HN3 CONECT C15 4 N13 C13 C16 H15 CONECT C13 3 C15 O13 N9 CONECT O13 1 C13 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C22 3 C17 C21 H22 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C14 4 N13 H141 H142 H143 CONECT N9 3 C13 C9 C12 CONECT C9 4 N9 C8 C10 H9 CONECT C8 3 C9 O8 N7 CONECT O8 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N9 C11 H121 H122 CONECT N7 3 C8 C7 HN7 CONECT C7 4 N7 C4 H71 H72 CONECT C4 4 C7 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C1 4 C6 C2 N1 H1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C4 C2 H31 H32 CONECT N1 3 C1 HN11 HN12 CONECT HN3 1 N13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN7 1 N7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET MIN 62 HETNAM MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE FORMUL MIN C22 H34 N4 O2 RESIDUE MIO 13 CONECT CAA 4 CAF HAA HAAA HAAB CONECT NAB 3 CAG HNAB HNAA CONECT CAC 3 CAF CAG HAC CONECT NAD 2 OAE CAF CONECT OAE 2 NAD CAG CONECT CAF 3 CAA CAC NAD CONECT CAG 3 NAB CAC OAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC END HET MIO 13 HETNAM MIO 3-methyl-1,2-oxazol-5-amine FORMUL MIO C4 H6 N2 O1 RESIDUE MIP 17 CONECT P 4 OA1 O3 O2B OA2 CONECT OA1 2 P HOA CONECT O3 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B C3B H2B CONECT C1B 4 C2B H1B1 H1B2 H1B3 CONECT C3B 4 C2B H3B1 H3B2 H3B3 xxCONECT HOA 1 OA1 CONECT H2B 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT OA2 2 P HOA2 xxCONECT HOA2 1 OA2 END HET MIP 17 HETNAM MIP MONOISOPROPYL ESTER PHOSPHONIC ACID FORMUL MIP C3 H9 O4 P1 RESIDUE MIR 25 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P CONECT P 4 OG O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB xxCONECT HO1P 1 O1P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HOXT 1 OXT END HET MIR 25 HETSYN MIR O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine HETNAM MIR Monoethylphosphorylserine FORMUL MIR C5 H12 N1 O6 P1 RESIDUE MIS 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT P 4 OG O1P O2P O3P CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB xxCONECT HOP1 1 O1P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HXT 1 OXT END HET MIS 28 HETNAM MIS MONOISOPROPYLPHOSPHORYLSERINE FORMUL MIS C6 H14 N1 O6 P1 RESIDUE MIT 72 CONECT S 4 O1 O2 C8 N1 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H1A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H10 H10A H10B CONECT N 3 C1 C9 HN CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N2 3 C C11 C51 CONECT C11 4 N2 C21 C61 H11 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 C71 H31 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 N2 C41 H51 H52 CONECT C61 3 C11 O11 O21 CONECT O11 1 C61 CONECT O21 2 C61 HO21 CONECT C71 4 C31 H71 H72 H73 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT HO21 1 O21 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H73 1 C71 END HET MIT 72 HETSYN MIT R-argatroban; MQPA, MD-805; MITSUBISHI INHIBITOR HETNAM MIT amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl HETNAM 2 MIT ]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]su HETNAM 3 MIT lfonyl}amino)-5-oxopentyl]amino}methaniminium FORMUL MIT C23 H37 N6 O5 S1 1+ RESIDUE MIU 66 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 O24 O25 N12 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT N12 3 S11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT C14 3 C13 O15 N26 CONECT O15 1 C14 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 2 C18 C20 CONECT C20 3 N19 N22 N21 CONECT N22 3 C20 H221 H222 CONECT N21 3 C20 H211 H212 CONECT N26 3 C14 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 END HET MIU 66 HETSYN MIU L-ARGININE TEMPLATE INHIBITOR CS107 HETNAM MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4 HETNAM 2 MIU -[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BEN HETNAM 3 MIU ZENESULFONAMIDE FORMUL MIU C20 H32 F3 N7 O3 S1 RESIDUE MIV 110 CONECT O5 1 C24 CONECT C24 3 O5 C23 O6 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 4 C22 C21 C11 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C11 4 C20 O2 C9 H11 CONECT O2 2 C11 C12 CONECT C12 4 O2 O4 C13 H12 CONECT O4 2 C12 C18 CONECT C18 4 O4 C19 C17 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C17 4 C18 C14 H171 H172 CONECT C14 4 C17 N C13 H14 CONECT N 3 C14 C16 C15 CONECT C16 4 N H161 H162 H163 CONECT C15 4 N H151 H152 H153 CONECT C13 4 C12 C14 O3 H13 CONECT O3 2 C13 H3 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C6 H81C H82C CONECT C6 4 C8 C7 C5 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C5 3 C6 O1 C4 CONECT O1 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C28 H1 CONECT O6 2 C24 C25 CONECT C25 4 O6 C26 C28 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C1 C25 C29 H28 CONECT C29 4 C28 O7 H291 H292 CONECT O7 2 C29 C30 CONECT C30 4 O7 O11 C31 H30 CONECT O11 2 C30 C36 CONECT C36 4 O11 C37 C35 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C35 4 C36 O10 C33 H35 CONECT O10 2 C35 H10 CONECT C33 4 C35 O9 C31 H33 CONECT O9 2 C33 C34 CONECT C34 4 O9 H341 H342 H343 CONECT C31 4 C30 C33 O8 H31 CONECT O8 2 C31 C32 CONECT C32 4 O8 H321 H322 H323 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H4 1 C4 CONECT HA 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H35 1 C35 CONECT H10 1 O10 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET MIV 110 HETNAM MIV MYCINAMICIN IV FORMUL MIV C37 H61 N1 O11 RESIDUE MIX 60 CONECT OAC 2 CAK HAC CONECT CAK 4 OAC CAM HAK1 HAK2 CONECT CAM 4 CAK NAS HAM1 HAM2 CONECT NAS 3 CAM CAO HAS CONECT CAO 4 NAS CAQ HAO1 HAO2 CONECT CAQ 4 CAO NAU HAQ1 HAQ2 CONECT NAU 3 CAQ CAY HAU CONECT CAY 3 NAU CAI CBE CONECT CAI 3 CAY CAJ HAI CONECT CAJ 3 CAI CAZ HAJ CONECT CBE 3 CAY CBA CBF CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBC 3 CBA CAW CBD CONECT CAW 3 CBC OAE CAG CONECT OAE 2 CAW HAE CONECT CAG 3 CAW CAH HAG CONECT CAH 3 CAG CAX HAH CONECT CAX 3 CAH OAF CBD CONECT OAF 2 CAX HAF CONECT CBD 3 CBC CAX CBB CONECT CBB 3 CBD OAB CBF CONECT OAB 1 CBB CONECT CBF 3 CBE CBB CAZ CONECT CAZ 3 CAJ CBF NAV CONECT NAV 3 CAZ CAR HAV CONECT CAR 4 NAV CAP HAR1 HAR2 CONECT CAP 4 CAR NAT HAP1 HAP2 CONECT NAT 3 CAP CAN HAT CONECT CAN 4 NAT CAL HAN1 HAN2 CONECT CAL 4 CAN OAD HAL1 HAL2 CONECT OAD 2 CAL HAD CONECT HAC 1 OAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAS 1 NAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAU 1 NAU CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 OAF CONECT HAV 1 NAV CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAD 1 OAD END HET MIX 60 HETSYN MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL HETSYN 2 MIX )AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE HETNAM MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}A HETNAM 2 MIX MINO)-9,10-ANTHRACENEDIONE FORMUL MIX C22 H28 N4 O6 RESIDUE MIY 60 CONECT O8 1 C21 CONECT C21 3 O8 N2 C2 CONECT N2 3 C21 HN21 HN22 CONECT C2 3 C21 C1 C3 CONECT C1 3 C2 O1 C18 CONECT O1 1 C1 CONECT C3 3 C2 O2 C4 CONECT O2 2 C3 HO2 CONECT C4 4 C3 N1 C5 H4 CONECT N1 3 C4 C20 C19 CONECT C20 4 N1 H201 H202 H203 CONECT C19 4 N1 H191 H192 H193 CONECT C5 4 C4 C18 C6 H5 CONECT C18 4 C1 C5 O7 C17 CONECT O7 2 C18 HO7 CONECT C17 3 C18 O6 C16 CONECT O6 2 C17 HO6 CONECT C16 3 C17 C7 C15 CONECT C7 4 C16 C6 C8 H7 CONECT C6 4 C5 C7 H61 H62 CONECT C15 3 C16 O5 C14 CONECT O5 1 C15 CONECT C14 3 C15 C9 C13 CONECT C9 3 C14 C8 C10 CONECT C8 4 C7 C9 H81 H82 CONECT C13 3 C14 O4 C12 CONECT O4 2 C13 HO4 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 N7 CONECT N7 3 C10 CN7 C71 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C71 4 N7 H711 H712 H713 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 END HET MIY 60 HETSYN MIY MINOCYCLINE HETNAM MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TE HETNAM 2 MIY TRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTET HETNAM 3 MIY RACENE-2-CARBOXAMIDE FORMUL MIY C23 H27 N3 O7 RESIDUE MIZ 34 CONECT CAA 4 CAE HAA HAAA HAAB CONECT CAE 3 CAA CAD NAH CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB CAF CONECT CAB 4 CAC HAB HABA HABB CONECT CAF 3 CAC CAG HAF CONECT CAG 3 CAF CAN NAH CONECT CAN 4 CAG HAN HANA HANB CONECT NAH 3 CAE CAG CAI CONECT CAI 4 NAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAJ CAO NAL CONECT CAO 3 CAK NAP HAO CONECT NAP 3 CAO CAM HNAP CONECT CAM 3 NAP NAL HAM CONECT NAL 2 CAK CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HAM 1 CAM END HET MIZ 34 HETNAM MIZ 1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium FORMUL MIZ C13 H18 N3 1+ RESIDUE MJ5 27 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAE CAN HAG CONECT CAH 3 CAI CAL HAH CONECT CAI 3 CAH CAO HAI CONECT CAJ 3 CAL CAM HAJ CONECT OAK 2 CAN CAO CONECT CAL 3 CAA CAH CAJ CONECT CAM 3 OAB CAJ CAO CONECT CAN 3 CAF CAG OAK CONECT CAO 3 CAI OAK CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET MJ5 27 HETNAM MJ5 5-methyl-2-phenoxyphenol FORMUL MJ5 C13 H12 O2 RESIDUE MJA 54 CONECT O16 1 C15 CONECT C15 3 O16 O15 C14 CONECT O15 2 C15 H30 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 HO11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C1 4 C9 C8A C2 H1 CONECT C8A 4 C1 C4A C8 H8A CONECT C2 4 C1 C2M C3 H2 CONECT C2M 4 C2 H2M H2MA H2MB CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C8A C4 C5 CONECT C5 3 C4A C6 H5 CONECT C6 4 C5 C6M C7 H6 CONECT C6M 4 C6 H6M H6MA H6MB CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C8A C7 O8 H8 CONECT O8 2 C8 HO8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H8A 1 C8A CONECT H2 1 C2 CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6M 1 C6M CONECT H6MA 1 C6M CONECT H6MB 1 C6M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H30 1 O15 END HET MJA 54 HETSYN MJA Monacolin J acid HETNAM MJA (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2, HETNAM 2 MJA 6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptan HETNAM 3 MJA oic acid FORMUL MJA C19 H30 O5 RESIDUE MJF 39 CONECT O18 1 C8 CONECT C8 3 O18 C2 C9 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL7 C6 CONECT CL7 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 C19 H10 CONECT C11 4 C10 C15 C12 H11 CONECT C15 3 C11 O17 O16 CONECT O17 2 C15 H17 CONECT O16 1 C15 CONECT C12 3 C11 O14 O13 CONECT O14 2 C12 H14 CONECT O13 1 C12 CONECT C19 3 C10 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 O17 CONECT H14 1 O14 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET MJF 39 HETNAM MJF [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedi HETNAM 2 MJF oic acid FORMUL MJF C18 H15 Cl1 O5 RESIDUE MJG 84 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S20 CONECT C5 3 C4 C6 C42 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 H8 H8A H8B CONECT C9 3 C2 N10 O11 CONECT N10 3 C9 C12 C16 CONECT O11 1 C9 CONECT C12 4 N10 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N10 C15 H16 H16A CONECT C17 3 N14 C18 O19 CONECT C18 4 C17 H18 H18A H18B CONECT O19 1 C17 CONECT S20 2 C4 C22 CONECT C21 3 C22 N25 H21 CONECT C22 3 S20 C21 S23 CONECT S23 2 C22 C24 CONECT C24 3 S23 N25 N26 CONECT N25 2 C21 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 3 N26 C28 O34 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C35 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT O34 1 C27 CONECT C35 4 C31 N36 H35 H35A CONECT N36 3 C35 C37 HN36 CONECT C37 4 N36 C38 C43 H37 CONECT C38 4 C37 C39 C40 C41 CONECT C39 4 C38 H39 H39A H39B CONECT C40 4 C38 H40 H40A H40B CONECT C41 4 C38 H41 H41A H41B CONECT C42 4 C5 H42 H42A H42B CONECT C43 4 C37 H43 H43A H43B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT HN26 1 N26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET MJG 84 HETNAM MJG N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2 HETNAM 2 MJG -methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2 HETNAM 3 MJG ,2-trimethylpropyl]amino}methyl)benzamide FORMUL MJG C32 H41 N5 O4 S2 RESIDUE MJI 76 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 H311 H312 CONECT C32 4 C31 F31 F32 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO21 CONECT C2P 4 O23 H2P1 H2P2 H2P3 CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 xxCONECT HO21 1 O22 CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MJI 76 HETSYN MJI MJ33 INHIBITOR HETNAM MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE MET HETNAM 2 MJI HANE FORMUL MJI C22 H44 F3 O6 P1 RESIDUE MJQ 70 CONECT CAW 3 CAX CAM HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ CAO CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM OAV NAK CONECT OAV 1 CAL CONECT NAK 3 CAL CAU CAJ CONECT CAU 4 NAK CBC HAU1 HAU2 CONECT CBC 4 CAU CBD HBC1 HBC2 CONECT CBD 4 CBC NBE HBD1 HBD2 CONECT NBE 3 CBD HBE1 HBE2 CONECT CAJ 4 NAK CAB CAI HAJ CONECT CAB 4 CAJ CAA CAC HAB CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAI 3 CAJ OAH CAT CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAF CAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CLA CAP CONECT CLA 1 CAE CONECT CAP 3 CAE CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 3 CAR OBA CAT CONECT OBA 1 CAS CONECT CAT 3 CAI CAS CBB CONECT CBB 4 CAT CBG HBB1 HBB2 CONECT CBG 3 CBB CBF CBH CONECT CBF 3 CBG CBI HBF CONECT CBI 3 CBF CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBH HBK CONECT CBH 3 CBG CBK HBH CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAJ 1 CAJ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HAB 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK END HET MJQ 70 HETNAM MJQ N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylide HETNAM 2 MJQ ne-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-met HETNAM 3 MJQ hyl-benzamide FORMUL MJQ C31 H33 Cl1 N2 O3 RESIDUE MJS 29 CONECT N 3 CA HN HNA CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE HNZ HNZA HNZB CONECT B 3 CA O O2 CONECT O 2 B HO CONECT HN 1 N CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HNZB 1 NZ CONECT HO 1 O CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT O2 2 B C CONECT C 4 O2 H HC HF CONECT H 1 C CONECT HC 1 C CONECT HF 1 C END HET MJS 29 HETNAM MJS (5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminiu HETNAM 2 MJS m FORMUL MJS C6 H18 B1 N2 O2 1+ RESIDUE MJZ 66 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5C CONECT PB 4 O1B O2B O3A O3B CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'Q CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C1C 4 N1 C2C O4C H1C CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN3' HN3A CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C6' 3 O'P O'Q C5' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'Q 1 O'Q CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT H1C 1 C1C CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT HN3A 1 N3' CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4C 1 C4C CONECT H5' 1 C5' CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET MJZ 66 HETNAM MJZ (2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)- HETNAM 2 MJZ {[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H) HETNAM 3 MJZ -yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy HETNAM 4 MJZ )phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetra HETNAM 5 MJZ hydro-2H-pyran-2-carboxylic acid FORMUL MJZ C17 H26 N4 O17 P2 RESIDUE MK0 125 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PBV CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBN HAD HADA HADB CONECT CAE 4 CBO HAE HAEA HAEB CONECT CAF 4 CBP HAF HAFA HAFB CONECT OAG 2 PBV H77 CONECT OAL 1 PBV CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAY HAQ HAQA CONECT CAR 4 CAX CAZ HAR HARA CONECT CAS 4 CBA CBC HAS HASA CONECT CAT 4 CBB CBD HAT HATA CONECT CAU 4 CBE CBG HAU HAUA CONECT CAV 4 CBF CBH HAV HAVA CONECT CAX 4 CAR OBI HAX HAXA CONECT CAY 4 CAQ CBL HAY HAYA CONECT CAZ 4 CAR CBM HAZ HAZA CONECT CBA 4 CAS CBL HBA HBAA CONECT CBB 4 CAT CBM HBB HBBA CONECT CBC 4 CAS CBN HBC HBCA CONECT CBD 4 CAT CBO HBD HBDA CONECT CBE 4 CAU CBN HBE HBEA CONECT CBF 4 CAV CBO HBF HBFA CONECT CBG 4 CAU CBP HBG HBGA CONECT CBH 4 CAV CBP HBH HBHA CONECT OBI 2 CAX PBV CONECT CBL 4 CAB CAY CBA HBL CONECT CBM 4 CAC CAZ CBB HBM CONECT CBN 4 CAD CBC CBE HBN CONECT CBO 4 CAE CBD CBF HBO CONECT CBP 4 CAF CBG CBH HBP CONECT PBV 4 O1 OAG OAL OBI CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP xxCONECT H77 1 OAG END HET MK0 125 HETNAM MK0 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamet HETNAM 2 MK0 hylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose FORMUL MK0 C38 H77 O9 P1 RESIDUE MK1 92 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N5 H33 CONECT N5 2 C33 C34 CONECT C34 3 N5 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET MK1 92 HETSYN MK1 INDINAVIR HETNAM MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM HETNAM 2 MK1 INOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY HETNAM 3 MK1 -2(R)-PHENYLMETHYLPENTANAMIDE FORMUL MK1 C36 H47 N5 O4 RESIDUE MK2 40 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C6 C13 H5 CONECT C6 3 C5 N22 H6 CONECT C7 3 C11 C17 H7 CONECT C8 3 C14 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 3 C15 N23 H10 CONECT C11 3 C3 C7 C12 CONECT C12 3 C4 C11 O26 CONECT C13 3 C5 N24 N25 CONECT C14 3 C8 C9 N25 CONECT C15 3 C8 C10 C18 CONECT C16 3 C9 C17 C18 CONECT C17 3 C7 C16 O26 CONECT C18 3 C15 C16 N21 CONECT C19 3 N20 N22 N24 CONECT N20 3 C19 HN20 HN2A CONECT N21 3 C18 N23 HN21 CONECT N22 2 C6 C19 CONECT N23 2 C10 N21 CONECT N24 2 C13 C19 CONECT N25 3 C13 C14 HN25 CONECT O26 2 C12 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN25 1 N25 CONECT HN21 1 N21 END HET MK2 40 HETSYN MK2 N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2, HETSYN 2 MK2 4-diamine HETNAM MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine- HETNAM 2 MK2 2,4-diamine FORMUL MK2 C19 H14 N6 O1 RESIDUE MK3 43 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 C4 CONECT O1 2 C8 HO1 CONECT S1 2 C15 C18 CONECT C2 3 N2 C3 H2 CONECT N2 2 C1 C2 CONECT O2 1 C19 CONECT C3 3 C2 C4 H3 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 N1 C3 N4 CONECT N4 3 C4 C5 HN4 CONECT C5 3 N4 C6 C10 CONECT N5 2 C19 C20 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 O1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C7 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 S1 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 S1 C17 C19 CONECT C19 3 O2 N5 C18 CONECT C20 3 N5 H20 H20A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 END HET MK3 43 HETSYN MK3 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-me HETSYN 2 MK3 thylbenzo[b]thiophene-2-carboxamide HETNAM MK3 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N- HETNAM 2 MK3 methylidene-1-benzothiophene-2-carboxamide FORMUL MK3 C20 H15 N5 O2 S1 RESIDUE MK5 77 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C6 C4 S8 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 C18 H14 H15 CONECT C18 4 C15 H16 H17 H18 CONECT C16 4 N11 C17 H19 H20 CONECT C17 4 C16 O18 C19 H21 CONECT O18 2 C17 H22 CONECT C19 4 C17 C32 N20 H23 CONECT C32 4 C19 C38 H24 H25 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H26 CONECT C34 3 C33 C35 H27 CONECT C35 3 C34 C36 H28 CONECT C36 3 C35 C37 H29 CONECT C37 3 C38 C36 H30 CONECT N20 3 C19 C21 H31 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C23 CONECT C23 4 O23 C24 H32 H33 CONECT C24 4 C23 N25 H34 H35 CONECT N25 3 C24 C26 H36 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 CL2 CL1 H37 CONECT CL2 1 C28 CONECT CL1 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 O18 CONECT H23 1 C19 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C36 CONECT H30 1 C37 CONECT H31 1 N20 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 N25 CONECT H37 1 C28 END HET MK5 77 HETNAM MK5 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[( HETNAM 2 MK5 4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-p HETNAM 3 MK5 henylbutan-2-yl]carbamate FORMUL MK5 C27 H37 Cl2 N3 O7 S1 RESIDUE MK8 25 CONECT C 3 O CA O2 CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB CB1 CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD HE HEA HEB CONECT CG 4 CB CD HG HGA CONECT CB1 4 CA HB1 HB1A HB1B CONECT O2 2 C H15 CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB1B 1 CB1 CONECT H15 1 O2 END HET MK8 25 HETNAM MK8 2-methyl-L-norleucine FORMUL MK8 C7 H15 N1 O2 RESIDUE MKC 44 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N8 C12 C13 CONECT N8 3 C7 C9 C17 CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 H131 H132 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 N8 O17 H171 H172 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET MKC 44 HETNAM MKC 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL FORMUL MKC C17 H22 N2 O3 RESIDUE MKE 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK END HET MKE 21 HETSYN MKE METHYLKETONE GLUTAMATE HETNAM MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID FORMUL MKE C6 H11 N1 O3 RESIDUE MKH 60 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O8 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 1 C4 CONECT C9 4 N5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 S12 H11 H11A CONECT S12 4 C11 N13 O18 O19 CONECT N13 3 S12 C14 C17 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 N13 C16 C20 H17 CONECT O18 1 S12 CONECT O19 1 S12 CONECT C20 4 C17 O21 C22 C28 CONECT O21 2 C20 HO21 CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C20 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET MKH 60 HETNAM MKH 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl} HETNAM 2 MKH sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione FORMUL MKH C24 H27 N3 O5 S1 RESIDUE MKK 67 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C3 N1 C14 CONECT N1 2 N4 C24 CONECT C24 3 N1 C13 C29 CONECT C13 4 C24 C14 C17 C7 CONECT C14 4 N4 C13 H141 H142 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 C24 C9 O39 CONECT C9 4 C29 H91 H92 H93 CONECT O39 1 C29 CONECT F40 1 C4 CONECT C10 4 C1 H101 H102 H103 CONECT C7 4 C13 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C15 CONECT C12 4 N2 C18 H121 H122 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 N3 H161 H162 CONECT C18 4 C12 N3 H181 H182 CONECT N3 3 C16 C18 C25 CONECT C25 3 N3 C26 O1 CONECT C26 4 C25 H261 H262 H263 CONECT O1 1 C25 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MKK 67 HETNAM MKK 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUOR HETNAM 2 MKK O-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL] HETNAM 3 MKK ETHANONE FORMUL MKK C27 H33 F1 N4 O2 RESIDUE MKR 66 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C3 N12 C15 CONECT N12 2 N2 C8 CONECT C8 3 N12 C14 C20 CONECT C14 4 C8 C15 C18 C10 CONECT C15 4 N2 C14 C7 H15 CONECT C18 3 C14 C26 C30 CONECT C20 3 C8 C9 O25 CONECT C9 4 C20 H91 H92 H93 CONECT O25 1 C20 CONECT C26 3 C18 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C18 C29 H30 CONECT O1 2 C4 C7 CONECT F1 1 C1 CONECT C7 4 C15 O1 H71 H72 CONECT C10 4 C14 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 C16 C17 CONECT C16 4 N3 C19 H161 H162 CONECT C17 4 N3 C21 H171 H172 CONECT C19 4 C16 N1 H191 H192 CONECT C21 4 C17 N1 H211 H212 CONECT N1 3 C19 C21 C22 CONECT C22 3 N1 C24 O2 CONECT C24 4 C22 H241 H242 H243 CONECT O2 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET MKR 66 HETNAM MKR 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUO HETNAM 2 MKR RO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXA HETNAM 3 MKR ZIN-2-YL}ETHANONE FORMUL MKR C27 H31 F1 N4 O3 RESIDUE MKY 34 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 C6 CONECT O5 1 C4 CONECT C6 4 C4 N12 H6 H6A CONECT O7 2 C8 HO7 CONECT C8 3 O7 C9 C20 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C19 CONECT N12 3 C6 C11 C13 CONECT C13 3 N12 N14 S18 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 N17 CONECT N16 3 C15 HN16 HN1A CONECT N17 2 C15 HN17 CONECT S18 2 C13 C19 CONECT C19 3 C11 S18 C20 CONECT C20 3 C8 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN17 1 N17 CONECT H20 1 C20 END HET MKY 34 HETNAM MKY ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzot HETNAM 2 MKY hiazol-3(2H)-yl]acetate FORMUL MKY C12 H14 N4 O3 S1 RESIDUE ML0 60 CONECT O38 2 C36 HO38 CONECT C36 3 O38 O37 C34 CONECT O37 1 C36 CONECT C34 4 C36 N35 C33 H34 CONECT N35 3 C34 HN35 HN3A CONECT C33 4 C34 C30 H33 H33A CONECT C30 3 C33 C29 C31 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C28 C32 C22 CONECT C22 3 C27 C21 N23 CONECT C21 3 C22 C20 H21 CONECT N23 2 C22 C24 CONECT C24 3 N23 N26 N25 CONECT N26 3 C24 HN26 HN2A CONECT N25 2 C24 C20 CONECT C20 3 C21 N25 O16 CONECT O16 2 C20 C14 CONECT C14 4 O16 C15 C11 H14 CONECT C15 4 C14 F19 F18 F17 CONECT F19 1 C15 CONECT F18 1 C15 CONECT F17 1 C15 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C3 CONECT C3 3 C8 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 F7 C6 CONECT F7 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT HO38 1 O38 CONECT H34 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H21 1 C21 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 END HET ML0 60 HETSYN ML0 (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl- HETSYN 2 ML0 4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid HETNAM ML0 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl HETNAM 2 ML0 -4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine FORMUL ML0 C27 H22 F4 N4 O3 RESIDUE ML1 33 CONECT C1 4 C6 N1 H11 H12A CONECT C2 3 C7 N2 H2 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C5 N1 O2 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C1 C7 H61 H62 CONECT C8 3 C9 C13 C7 CONECT C9 3 C8 C10 H9 CONECT C12 3 C13 C11 H12 CONECT C13 3 C8 C12 N2 CONECT C7 3 C2 C6 C8 CONECT C10 3 C9 C11 O1 CONECT C11 3 C12 C10 H111 CONECT N1 3 C1 C4 HN1 CONECT N2 3 C2 C13 H16 CONECT O1 2 C3 C10 CONECT O2 1 C4 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H111 1 C11 CONECT HN1 1 N1 CONECT H16 1 N2 END HET ML1 33 HETSYN ML1 Melatonin HETNAM ML1 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide FORMUL ML1 C13 H16 N2 O2 RESIDUE ML2 33 CONECT C2 3 C12 I1 N3 CONECT C4 3 C5 N3 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C9 4 O8 H91 H92 H93 CONECT C12 3 C2 C13 C11 CONECT C13 4 C12 C14 H131 H132 CONECT N15 3 C16 C14 H15 CONECT C16 3 N15 C18 O17 CONECT C18 4 C16 H181 H182 H183 CONECT I1 1 C2 CONECT N3 3 C2 C4 H3 CONECT C7 3 C6 O8 C10 CONECT O8 2 C9 C7 CONECT C10 3 C7 C11 H10 CONECT C11 3 C4 C12 C10 CONECT C14 4 C13 N15 H141 H142 CONECT O17 1 C16 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 END HET ML2 33 HETNAM ML2 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide FORMUL ML2 C13 H15 I1 N2 O2 RESIDUE ML3 32 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB H17 CONECT SG 2 CB CD CONECT CD 4 SG CE HD H18 CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE CM1 CM2 CM3 CONECT CM1 4 NZ HM1 HM1A HM1B CONECT CM2 4 NZ HM2 HM2A HM2B CONECT CM3 4 NZ HM3 HM3A HM3B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H19 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM3 1 CM3 CONECT HM3A 1 CM3 CONECT HM3B 1 CM3 CONECT H17 1 CB CONECT H18 1 CD CONECT H19 1 OXT END HET ML3 32 HETNAM ML3 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimeth HETNAM 2 ML3 ylethanaminium FORMUL ML3 C8 H19 N2 O2 S1 1+ RESIDUE ML4 59 CONECT O3 2 C2 HO3 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 N5 C6 H4 CONECT N5 3 C4 HN5 HN5A CONECT C6 4 C4 C7 H6 H6A CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C13 3 C10 N18 C14 CONECT N18 2 C13 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C17 N15 N19 CONECT N15 2 C16 C14 CONECT C14 3 C13 N15 H14 CONECT N19 3 C16 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT C27 3 C26 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 C33 CONECT C33 4 C28 H33 H33A H33B CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H14 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET ML4 59 HETSYN ML4 (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-am HETSYN 2 ML4 ino]-pyrazin-2-yl}-phenyl)-propionic acid HETNAM ML4 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-y HETNAM 2 ML4 l)-L-phenylalanine FORMUL ML4 C27 H26 N4 O2 RESIDUE ML5 50 CONECT O4 2 P1 H1 CONECT P1 4 O4 O2 O3 C16 CONECT O2 2 P1 H2 CONECT O3 1 P1 CONECT C16 4 P1 C15 H3 H4 CONECT C15 4 C16 C14 H5 H6 CONECT C14 4 C15 N2 C13 H7 CONECT N2 3 C14 H8 H9 CONECT C13 3 C14 O1 N1 CONECT O1 1 C13 CONECT N1 3 C13 C5 H11 CONECT C5 3 N1 C4 C6 CONECT C4 3 C5 C3 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C6 3 C5 C1 H15 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 C8 H16 H17 CONECT C8 4 C7 C9 H18 H19 CONECT C9 4 C8 C10 H20 H21 CONECT C10 4 C9 C11 H22 H23 CONECT C11 4 C10 C12 H24 H25 CONECT C12 4 C11 H26 H27 H28 CONECT H1 1 O4 CONECT H2 1 O2 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 N2 CONECT H9 1 N2 CONECT H11 1 N1 CONECT H12 1 C4 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C12 END HET ML5 50 HETNAM ML5 {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosp HETNAM 2 ML5 honic acid FORMUL ML5 C16 H27 N2 O4 P1 RESIDUE ML8 51 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 C14 H25 CONECT C23 3 C24 C22 H23 CONECT C21 3 C14 C22 H21 CONECT C14 3 C25 C21 C10 CONECT C1 3 C6 C2 C9 CONECT C22 3 C23 C21 C26 CONECT C6 3 C1 C13 N5 CONECT C2 3 C1 N3 N7 CONECT C4 3 N5 N3 N20 CONECT C9 3 C1 C10 H9 CONECT C10 3 C14 C9 C11 CONECT C11 3 C10 N7 O12 CONECT C16 4 C17 C15 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C15 4 C16 C8 H15 H15A CONECT C18 4 C17 C8 H18 H18A CONECT C8 4 C15 C18 N7 H8 CONECT C13 4 C6 H13 H13A H13B CONECT C19 4 N20 H19 H19A H231 CONECT C26 4 C22 O27 H26 H26A CONECT N5 2 C6 C4 CONECT N3 2 C2 C4 CONECT N7 3 C2 C11 C8 CONECT N20 3 C4 C19 H241 CONECT O12 1 C11 CONECT O27 2 C26 HO27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO27 1 O27 CONECT H231 1 C19 CONECT H241 1 N20 END HET ML8 51 HETNAM ML8 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(m HETNAM 2 ML8 ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL ML8 C21 H24 N4 O2 RESIDUE ML9 58 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 H15 CONECT C18 3 C13 N17 H18 CONECT C13 3 C14 C18 C9 CONECT C5 3 C6 C4 C10 CONECT C6 3 C5 C21 N1 CONECT C4 3 C5 N3 N7 CONECT C16 3 C15 N17 O19 CONECT C2 3 N1 N3 N12 CONECT C10 3 C5 C9 H10 CONECT C9 3 C13 C10 C8 CONECT C8 3 C9 N7 O11 CONECT C23 4 C24 C22 H23 H23A CONECT C27 4 C26 C22 H27 H27A CONECT C24 4 C23 C25 H24 H24A CONECT C26 4 C27 C25 H26 H26A CONECT C22 4 C23 C27 N7 H22 CONECT C25 4 C24 C26 O28 H25 CONECT C21 4 C6 H21 H21A H21B CONECT C20 4 O19 H20 H20A H20B CONECT C30 4 C29 O31 H30 H30A CONECT C29 4 C30 O28 H29 H29A CONECT N17 2 C18 C16 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N7 3 C4 C8 C22 CONECT N12 3 C2 HN12 HN1A CONECT O11 1 C8 CONECT O31 2 C30 HO31 CONECT O19 2 C16 C20 CONECT O28 2 C25 C29 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HO31 1 O31 END HET ML9 58 HETNAM ML9 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-me HETNAM 2 ML9 thoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H) HETNAM 3 ML9 -one FORMUL ML9 C22 H27 N5 O4 RESIDUE MLA 11 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 3 C2 O3A O3B CONECT O3A 1 C3 CONECT O3B 2 C3 H3B CONECT H1A 1 O1A CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3B 1 O3B END HET MLA 11 HETSYN MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METAHNEDICARB HETSYN 2 MLA OXYLIC ACID HETNAM MLA MALONIC ACID FORMUL MLA C3 H4 O4 RESIDUE MLB 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C6' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 O1 C5' H6' H6'A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' END HET MLB 45 HETSYN MLB melibiose HETNAM MLB 6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose FORMUL MLB C12 H22 O11 RESIDUE MLC 92 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 2 P3 H32 CONECT O33 1 P3 CONECT CM1 3 S CM2 OM2 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM3 3 CM2 OM3 OM4 CONECT OM2 1 CM1 CONECT OM3 2 CM3 HO3 CONECT OM4 1 CM3 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H31 1 O31 xxCONECT H32 1 O32 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HO3 1 OM3 END HET MLC 92 HETNAM MLC MALONYL-COENZYME A FORMUL MLC C24 H38 N7 O19 P3 S1 RESIDUE MLD 123 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 3 CAA OAC N2 CONECT OAC 1 CAB CONECT N2 3 CAB C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 CA4 CONECT CA4 4 O1 CA5 CA3 HA4 CONECT CA5 4 CA4 OA5 CA6 HA5 CONECT OA5 2 CA5 CA1 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 CA1 CONECT CA1 4 OA5 OA6 CA2 HA1 CONECT CA2 4 CA1 NAD CA3 HA2 CONECT NAD 3 CA2 CAE HNAD CONECT CAE 3 NAD CAF OAG CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT OAG 1 CAE CONECT CA3 4 CA4 CA2 OAH HA3 CONECT OAH 2 CA3 CAI CONECT CAI 4 OAH CAJ CAL HAI CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAL 3 CAI OAM N CONECT OAM 1 CAL CONECT N 3 CAL CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O NAN CONECT O 1 C CONECT NAN 3 C CAO HNAN CONECT CAO 4 NAN CAP CBB HAO CONECT CAP 3 CAO OBA OAQ CONECT OBA 2 CAP HOBA CONECT OAQ 1 CAP CONECT CBB 4 CAO CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 3 CBC OBE NBF CONECT OBE 1 CBD CONECT NBF 3 CBD CBG HNBF CONECT CBG 4 NBF CBH CBP HBG CONECT CBH 3 CBG OBI NBJ CONECT OBI 1 CBH CONECT NBJ 3 CBH CBK HNBJ CONECT CBK 4 NBJ CBL CBM HBK CONECT CBL 4 CBK HBL1 HBL2 HBL3 CONECT CBM 3 CBK OBO OBN CONECT OBO 1 CBM CONECT OBN 2 CBM HOBN CONECT CBP 4 CBG CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBS HBR1 HBR2 CONECT CBS 4 CBR CBT NBW HBS CONECT CBT 3 CBS OBV OBU CONECT OBV 1 CBT CONECT OBU 2 CBT HOBU CONECT NBW 3 CBS HBW1 HBW2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HNAD 1 NAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HA3 1 CA3 CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HOBA 1 OBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBL3 1 CBL CONECT HOBN 1 OBN CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS 1 CBS CONECT HOBU 1 OBU CONECT HBW1 1 NBW CONECT HBW2 1 NBW END HET MLD 123 HETSYN MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACE HETSYN 2 MLD TAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BET HETSYN 3 MLD A-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMIN HETSYN 4 MLD OPIMELYL-D-ALANINE HETNAM MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-M HETNAM 2 MLD ESO-A2PM-D-ALA FORMUL MLD C37 H59 N7 O20 RESIDUE MLE 25 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET MLE 25 HETNAM MLE N-METHYLLEUCINE FORMUL MLE C7 H15 N1 O2 RESIDUE MLG 32 CONECT C06 3 C05 C01 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 CL08 C03 CONECT CL08 1 C04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 CL07 C01 CONECT CL07 1 C02 CONECT C01 3 C06 C02 O09 CONECT O09 2 C01 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C10 4 O09 C11 H101 H102 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C17 C14 CONECT C17 4 N13 H171 H172 H173 CONECT C14 4 N13 C15 H141 H142 CONECT C15 2 C14 C16 CONECT C16 2 C15 H16 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 END HET MLG 32 HETSYN MLG N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE HETNAM MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNY HETNAM 2 MLG LAMINE FORMUL MLG C13 H15 Cl2 N1 O1 RESIDUE MLI 9 CONECT C1 4 C2 C3 H11 H12 CONECT C2 3 C1 O6 O7 CONECT C3 3 C1 O8 O9 CONECT O6 1 C2 CONECT O7 1 C2 CONECT O8 1 C3 CONECT O9 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 END HET MLI 9 HETNAM MLI MALONATE ION FORMUL MLI C3 H2 O4 2- RESIDUE MLK 99 CONECT O8 1 C8 CONECT C8 3 O8 C9 N7 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 3 C10 O11 N7 CONECT O11 1 C11 CONECT N7 3 C8 C11 C6 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C13 CONECT C13 3 C1 O13 O14 CONECT O13 1 C13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C21 C17 C23 CONECT C21 4 C16 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O19 C18 H19 CONECT O19 2 C19 C22 CONECT C22 4 O19 H221 H222 H223 CONECT C18 4 C19 C17 C26 C30 CONECT C17 4 C16 C18 C28 H17 CONECT C26 4 C18 N23 C27 H26 CONECT N23 3 C26 C24 C23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C23 4 C16 N23 H231 H232 CONECT C30 4 C18 C33 C31 H30 CONECT C33 4 C30 C34 H331 H332 CONECT C34 4 C33 C35 C38 H34 CONECT C35 4 C34 O35 C36 H35 CONECT O35 2 C35 C37 CONECT C37 4 O35 H371 H372 H373 CONECT C36 4 C35 C32 H361 H362 CONECT C31 4 C30 C38 C32 H31 CONECT C38 4 C34 C31 O38 H38 CONECT O38 2 C38 C39 CONECT C39 4 O38 H391 H392 H393 CONECT C32 4 C36 C31 O32 C27 CONECT O32 2 C32 H32 CONECT C27 4 C26 C32 O27 C28 CONECT O27 2 C27 H27 CONECT C28 4 C17 C27 O28 H28 CONECT O28 2 C28 C29 CONECT C29 4 O28 H291 H292 H293 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H31 1 C31 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H32 1 O32 CONECT H27 1 O27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET MLK 99 HETNAM MLK METHYLLYCACONITINE FORMUL MLK C37 H50 N2 O10 RESIDUE MLL 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT C 3 CA O O9 CONECT O 1 C CONECT O9 2 C C10 CONECT C10 4 O9 H101 H102 H103 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MLL 25 HETNAM MLL METHYL L-LEUCINATE FORMUL MLL C7 H15 N1 O2 RESIDUE MLM 12 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 N6 CONECT O3 1 C3 CONECT N6 3 C3 H6N1 H6N2 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET MLM 12 HETNAM MLM 3-AMINO-3-OXOPROPANOIC ACID FORMUL MLM C3 H5 N1 O3 RESIDUE MLN 58 CONECT O3 2 P1 HOP3 CONECT P1 4 O3 O1 O2 O4 CONECT O1 1 P1 CONECT O2 2 P1 C5 CONECT O4 2 P1 HOP4 CONECT C5 4 O2 C6 C7 HC51 CONECT C6 3 C5 O11 N12 CONECT C7 4 C5 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT O11 1 C6 CONECT N12 3 C6 C13 HN12 CONECT C13 4 N12 C14 C18 HC13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 HC15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C13 N19 O20 CONECT N19 3 C18 C21 HN19 CONECT O20 1 C18 CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C21 C25 HC26 CONECT N27 3 C24 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 xxCONECT HOP3 1 O3 xxCONECT HOP4 1 O4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN12 1 N12 CONECT HC13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN19 1 N19 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 END HET MLN 58 HETNAM MLN (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE FORMUL MLN C18 H28 N3 O8 P1 RESIDUE MLO 38 CONECT CAA 3 CAE HAA HAAA CONECT CAB 3 CAF HAB HABA CONECT OAC 2 CAO HOAC CONECT OAD 2 CAP HOAD CONECT CAE 3 CAA CAM HAE CONECT CAF 3 CAB CAN HAF CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 3 CAQ CAS HAK CONECT CAL 3 CAR CAT HAL CONECT CAM 4 CAE CAQ HAM HAMA CONECT CAN 4 CAF CAR HAN HANA CONECT CAO 3 OAC CAG CAS CONECT CAP 3 OAD CAH CAT CONECT CAQ 3 CAI CAK CAM CONECT CAR 3 CAJ CAL CAN CONECT CAS 3 CAK CAO CAT CONECT CAT 3 CAL CAP CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN END HET MLO 38 HETSYN MLO magnolol HETNAM MLO 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol FORMUL MLO C18 H18 O2 RESIDUE MLP 15 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C1 C2 N4 P5 CONECT N4 3 C3 HN41 HN42 CONECT P5 4 C3 O6 O7 O8 CONECT O6 2 P5 HO6 CONECT O7 1 P5 CONECT O8 1 P5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN41 1 N4 CONECT HN42 1 N4 xxCONECT HO6 1 O6 END HET MLP 15 HETNAM MLP 1-AMINOCYCLOPROPYLPHOSPHONATE FORMUL MLP C3 H7 N1 O3 P1 1- RESIDUE MLR 66 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET MLR 66 HETSYN MLR AMYLOTRIOSE HETNAM MLR MALTOTRIOSE FORMUL MLR C18 H32 O16 RESIDUE MLT 15 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 H6 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H6 1 O2 END HET MLT 15 HETSYN MLT (2R)-2-HYDROXYBUTANEDIOIC ACID; 2-HYDROXY-SUCCINIC ACID HETNAM MLT D-MALATE FORMUL MLT C4 H6 O5 RESIDUE MLU 25 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET MLU 25 HETNAM MLU N-methyl-D-leucine FORMUL MLU C7 H15 N1 O2 RESIDUE MLY 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH11 HH12 HH13 CONECT CH2 4 NZ HH21 HH22 HH23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET MLY 30 HETNAM MLY N-DIMETHYL-LYSINE FORMUL MLY C8 H18 N2 O2 RESIDUE MLZ 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CM HZ CONECT CM 4 NZ HCM1 HCM2 HCM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT HXT 1 OXT END HET MLZ 27 HETNAM MLZ N-METHYL-LYSINE FORMUL MLZ C7 H16 N2 O2 RESIDUE MM0 62 CONECT C1 3 C2 C3 C CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C15 H3 CONECT C5 3 C6 C14 C9A CONECT C6 3 C5 C7 N1 CONECT C8 3 C7 C4A H8 CONECT C9 3 C4A C10A H9 CONECT C10 3 C11 C10A H10 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C8A H13 CONECT C4 3 C2 C16 H4 CONECT C7 3 C6 C8 H7 CONECT C11 3 C10 C12 C20 CONECT N1 2 C6 C16 CONECT C14 3 C5 C15 H14 CONECT C15 3 C3 C14 C16 CONECT N2 3 C17 C HN2 CONECT C16 3 C4 N1 C15 CONECT C17 4 N2 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT N3 3 C20 C21 HN3 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C11 N3 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C 4 C1 N2 H HA CONECT C4A 3 C8 C9 C9A CONECT C9A 3 C5 C4A N CONECT C10A 3 C9 C10 C8A CONECT C8A 3 C13 C10A N CONECT N 2 C9A C8A CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H20A 1 C20 CONECT HN3 1 N3 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21A 1 C21 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET MM0 62 HETNAM MM0 N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethan HETNAM 2 MM0 ediyl)dipropan-1-amine FORMUL MM0 C28 H30 N4 RESIDUE MM1 39 CONECT CU1 4 N4 N7 N11 N14 CONECT C1 4 C2 N14 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 CU1 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 4 CU1 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 4 CU1 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 CU1 C1 C13 H14 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 END HET MM1 39 HETSYN MM1 CU-CYCLAM HETNAM MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II) FORMUL MM1 C10 H24 Cu1 N4 RESIDUE MM2 92 CONECT CU1 4 N4 N7 N11 N14 CONECT C1 4 C2 N14 H11A H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 CU1 C3 C5 C28 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 4 CU1 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 4 CU1 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 CU1 C1 C13 H14 CONECT CU2 4 N1 N2 N3 N5 CONECT C4 4 C7 N5 H41 H42 CONECT C7 4 C4 C11 H71 H72 CONECT C11 4 C7 N1 H111 H112 CONECT N1 4 CU2 C11 C14 C27 CONECT C14 4 N1 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 4 CU2 C15 C16 HN2 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N3 H181 H182 CONECT N3 4 CU2 C18 C19 HN3 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 4 CU2 C4 C20 HN5 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C21 C25 H26 CONECT C27 4 N1 C22 H271 H272 CONECT C28 4 N4 C25 H281 H282 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET MM2 92 HETSYN MM2 CU-BICYCLAM HETNAM MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA HETNAM 2 MM2 -CYCLOTETRADECANE]CU(II)2 FORMUL MM2 C28 H54 Cu2 N8 RESIDUE MM3 46 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT O7 2 C4 C8 CONECT C8 4 O7 H81 H82 H83 CONECT S9 4 C1 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 C18 CONECT C13 4 N12 C14 C H131 CONECT C14 4 C13 S15 C19 C20 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 N12 C17 H181 H182 CONECT C19 4 C14 H191 H192 H193 CONECT C20 4 C14 H201 H202 H203 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HNA 1 NA CONECT HOA 1 OA END HET MM3 46 HETNAM MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-H HETNAM 2 MM3 EXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE FORMUL MM3 C15 H22 N2 O5 S2 RESIDUE MM4 3 CONECT MO 2 OM1 OM2 CONECT OM1 1 MO CONECT OM2 1 MO END HET MM4 3 HETNAM MM4 MOLYBDENUM (IV) OXIDE FORMUL MM4 Mo1 O2 RESIDUE MM5 86 CONECT C13 4 N14 C12 H131 H132 CONECT N14 3 C13 C1 NI1 CONECT C1 4 N14 C2 H11 H12 CONECT NI1 4 N14 N11 N7 N4 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 NI1 C12 C10 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N7 H81 H82 CONECT N7 3 NI1 C8 C6 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 4 NI1 C5 C3 C28 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C7 C16 H4 CONECT C7 3 C4 C11 H7 CONECT C11 3 C7 C14 C28 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C15 C17 CONECT C17 4 C16 N1 H171 H172 CONECT N1 4 C17 C18 C27 NI2 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C18 N2 H191 H192 CONECT N2 3 C19 C20 NI2 CONECT C20 4 N2 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N3 H221 H222 CONECT N3 3 C22 C23 NI2 CONECT C23 4 N3 C24 H231 H232 CONECT C24 4 C23 N5 H241 H242 CONECT N5 3 C24 C25 NI2 CONECT C25 4 N5 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N1 C26 H271 H272 CONECT NI2 4 N1 N2 N3 N5 CONECT C28 4 N4 C11 H281 H282 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET MM5 86 HETSYN MM5 NICKEL(II)XYLYLBICYCLAM HETNAM MM5 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA HETNAM 2 MM5 CYCLOTETRADECANE]NI(II) FORMUL MM5 C28 H48 N8 Ni2 RESIDUE MM6 35 CONECT C13 4 N14 C12 H131 H132 CONECT N14 3 C13 C1 NI1 CONECT C1 4 N14 C2 H11 H12 CONECT NI1 4 N14 N11 N7 N4 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 NI1 C12 C10 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N7 H81 H82 CONECT N7 3 NI1 C8 C6 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 NI1 C5 C3 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET MM6 35 HETSYN MM6 NICKEL(II)(CYCLAM) HETNAM MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE) FORMUL MM6 C10 H20 N4 Ni1 RESIDUE MM7 40 CONECT P 4 OP2 OP3 O5' OP1 CONECT C1 3 C2 C6 C1' CONECT O1 2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O1 C5 CONECT C7 4 C4 H17 H27 H37 CONECT C8 4 O1 H18 H28 H38 CONECT C1' 4 C1 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 C1' C3' H12' H22' CONECT OP3 2 P HOP3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H37 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT OP1 1 P END HET MM7 40 HETNAM MM7 (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5 HETNAM 2 MM7 -O-phosphono-D-erythro-pentitol FORMUL MM7 C13 H19 O7 P1 RESIDUE MM9 69 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H22 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 HA CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H24 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C10 4 N2 H101 H102 H103 CONECT C29 3 C28 O30 N2 CONECT O30 1 C29 CONECT C30 4 N2 H301 H302 H303 CONECT N2 3 C10 C29 C30 CONECT H22 1 C12 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT HA 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET MM9 69 HETNAM MM9 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh HETNAM 2 MM9 exyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino] HETNAM 3 MM9 ethanoyl]azetidine-2-carboxamide FORMUL MM9 C24 H36 N6 O3 RESIDUE MMA 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MMA 27 HETNAM MMA O1-METHYL-MANNOSE FORMUL MMA C7 H14 O6 RESIDUE MMB 60 CONECT C1 4 C2 C7 H11A H12A CONECT C2 4 C1 C4 C6 H2 CONECT C4 3 C2 C32 N4 CONECT C6 3 C2 O2 O3 CONECT O2 2 C6 HO2 CONECT O3 1 C6 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O4 2 C10 C13 CONECT C13 4 O4 C14 H131 H132 CONECT C14 3 C13 C15 N1 CONECT C15 3 C14 O5 C5 CONECT O5 2 C15 C3 CONECT C3 3 O5 N1 C18 CONECT N1 2 C14 C3 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C26 4 C29 O1 H261 H262 CONECT C28 4 C29 H281 H282 H283 CONECT C29 4 C26 C28 H291 H292 CONECT C32 4 C4 H321 H322 H323 CONECT N4 2 C4 O1 CONECT O1 2 C26 N4 CONECT C5 4 C15 H51 H52 H53 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET MMB 60 HETSYN MMB (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZY HETSYN 2 MMB L)-3-(PROPOXYIMINO)BUTANOIC ACID HETNAM MMB (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOX HETNAM 2 MMB Y]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID FORMUL MMB C25 H28 N2 O5 RESIDUE MMC 5 CONECT HG 1 C CONECT C 4 HG H1 H2 H3 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET MMC 5 HETNAM MMC METHYL MERCURY ION FORMUL MMC C1 H3 Hg1 1+ RESIDUE MMD 45 CONECT C1 4 C2 N6 H1 H1A CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 C7 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 C19 CONECT N9 2 C7 C10 CONECT C10 3 N9 N11 C18 CONECT N11 3 C10 S12 C16 CONECT S12 4 N11 C13 O14 O15 CONECT C13 4 S12 H13 H13A H13B CONECT O14 1 S12 CONECT O15 1 S12 CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C10 C17 C19 CONECT C19 3 N8 C18 C20 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 N27 CONECT N24 3 C23 HN24 HN2A CONECT N27 2 C23 C28 CONECT C28 3 C20 N27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H28 1 C28 END HET MMD 45 HETNAM MMD 5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-py HETNAM 2 MMD rrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine FORMUL MMD C15 H19 N7 O3 S1 RESIDUE MME 23 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT CM 4 N HM1 HM2 HM3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MME 23 HETNAM MME N-METHYL METHIONINE FORMUL MME C6 H13 N1 O2 S1 RESIDUE MMG 38 CONECT C4 3 C13 C2 H4 CONECT C5 3 C13 C3 H5 CONECT C6 3 C8 C14 H6 CONECT C7 3 C9 C14 H7 CONECT C8 3 C6 C15 H8 CONECT C10 3 C17 C16 H10 CONECT C13 3 C4 C5 C16 CONECT C15 3 C8 C20 C9 CONECT C17 3 C10 C18 C19 CONECT C20 3 C15 O23 O24 CONECT C1 3 C2 C3 H1 CONECT C2 3 C4 C1 H2 CONECT C3 3 C5 C1 H3 CONECT C9 3 C7 C15 H9 CONECT C11 3 C18 N21 H11 CONECT C12 3 C16 N22 H12 CONECT C14 3 C6 C7 C18 CONECT C16 3 C10 C13 C12 CONECT C18 3 C17 C11 C14 CONECT C19 3 C17 N21 N22 CONECT N21 3 C11 C19 HN21 CONECT N22 2 C12 C19 CONECT O23 1 C20 CONECT O24 2 C20 HO24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO24 1 O24 CONECT HN21 1 N21 END HET MMG 38 HETNAM MMG 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid FORMUL MMG C20 H14 N2 O2 RESIDUE MMH 52 CONECT CBC 4 CBB HBC HBCA HBCB CONECT CBB 3 CBC OBD NBA CONECT OBD 1 CBB CONECT NBA 3 CBB CAY HNBA CONECT CAY 3 NBA CAZ CAX CONECT CAZ 3 CAY CAS HAZ CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAS HAV CONECT CAS 3 CAZ CAV NAR CONECT NAR 3 CAS CAG HNAR CONECT CAG 3 NAR OAQ CAD CONECT OAQ 1 CAG CONECT CAD 3 CAG CAE CAC CONECT CAE 3 CAD CAF NAA CONECT CAF 4 CAE HAF HAFA HAFB CONECT NAA 2 CAE NAB CONECT NAB 3 NAA CAC HNAB CONECT CAC 3 CAD NAB NAH CONECT NAH 3 CAC NAI HNAH CONECT NAI 2 NAH CAJ CONECT CAJ 3 NAI CAL HAJ CONECT CAL 3 CAJ CAK CAM CONECT CAK 3 CAL CAP HAK CONECT CAP 3 CAK CAO HAP CONECT CAO 3 CAP OAT CAN CONECT OAT 2 CAO CAU CONECT CAU 4 OAT HAU HAUA HAUB CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAL CAN HAM CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HNBA 1 NBA CONECT HAZ 1 CAZ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HNAR 1 NAR CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HNAB 1 NAB CONECT HNAH 1 NAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAN 1 CAN CONECT HAM 1 CAM END HET MMH 52 HETSYN MMH (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hy HETSYN 2 MMH drazinyl)-3-methyl-1H-pyrazole-4-carboxamide HETNAM MMH N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)m HETNAM 2 MMH ethylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamid HETNAM 3 MMH e FORMUL MMH C21 H22 N6 O3 RESIDUE MMI 114 CONECT C11 4 C12 N1 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT N1 3 C11 C16 HN1 CONECT C16 3 N1 O12 O13 CONECT O12 1 C16 CONECT O13 2 C16 C17 CONECT C17 4 O13 C28 H171 H172 CONECT C15 3 C11 O11 N21 CONECT O11 1 C15 CONECT N21 3 C15 C21 H2 CONECT C21 4 N21 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O22 N22 CONECT O22 1 C23 CONECT N22 3 C23 C24 H22 CONECT C29 3 C21 O21 N3 CONECT O21 1 C29 CONECT C28 4 C17 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N22 C25 H241 H242 CONECT N3 3 C29 C31 HN3 CONECT C31 4 N3 C32 C33 H1 CONECT C32 4 C31 O31 C37 H32 CONECT O31 2 C32 H31 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C37 C39 C30 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C30 3 C38 O32 N4 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C44 C43 H42 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT C44 4 C42 H441 H442 H443 CONECT C43 4 C42 H431 H432 H433 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 H511 H512 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 C53 H54 CONECT C53 3 C52 C54 H53 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN1 1 N1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 N21 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H22 1 N22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H1 1 C31 CONECT H32 1 C32 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT HN5 1 N5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H53 1 C53 END HET MMI 114 HETSYN MMI MMI-175 HETNAM MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METH HETNAM 2 MMI YLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]- HETNAM 3 MMI (4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYC HETNAM 4 MMI LOHEXADECANE-7-CARBOXAMIDE FORMUL MMI C38 H62 N6 O8 RESIDUE MMJ 29 CONECT C15 4 C10 H1 H2 H3 CONECT C10 3 C15 C9 N11 CONECT C9 3 C10 C12 S8 CONECT C12 4 C9 N13 H4 H5 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 H8 H9 H10 CONECT S8 2 C9 C7 CONECT N11 2 C10 C7 CONECT C7 3 S8 N11 C2 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C1 H14 CONECT C1 3 C2 C6 H15 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 N13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C1 END HET MMJ 29 HETNAM MMJ N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanam HETNAM 2 MMJ ine FORMUL MMJ C12 H14 N2 S1 RESIDUE MML 24 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 3 C5 C10 H9 CONECT C10 3 C2 C9 H10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET MML 24 HETSYN MML p-cymene HETNAM MML 1-methyl-4-(1-methylethyl)benzene FORMUL MML C10 H14 RESIDUE MMM 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 NA H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT NA 2 C4A CAA CONECT CAA 4 NA CBA CAB CA CONECT CBA 4 CAA OGA HBA1 HBA2 CONECT OGA 2 CBA HGA CONECT CAB 4 CAA HAB1 HAB2 HAB3 CONECT CA 3 CAA OA OXT CONECT OA 2 CA HOA CONECT OXT 1 CA CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT H4A 1 C4A CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA 1 OGA CONECT HOA 1 OA CONECT HO3 1 O3 END HET MMM 40 HETNAM MMM (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYM HETNAM 2 MMM ETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC AC HETNAM 3 MMM ID FORMUL MMM C12 H17 N2 O8 P1 RESIDUE MMN 34 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 O7 N1 H7 CONECT O7 2 C7 HO7 CONECT N1 3 C7 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET MMN 34 HETSYN MMN N-ACETYLMANNOSAMINITOL HETNAM MMN 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL FORMUL MMN C8 H19 N1 O6 RESIDUE MMO 29 CONECT N 3 CA CN H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HH11 CONECT CN 4 N HC1 HC2 HC3 CONECT H2 1 N CONECT HA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH11 1 NH1 CONECT HC1 1 CN CONECT HC2 1 CN CONECT HC3 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HE 1 NE END HET MMO 29 HETNAM MMO N~2~-methyl-L-arginine FORMUL MMO C7 H16 N4 O2 RESIDUE MMP 83 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C11 C14 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C17 CONECT C14 3 N1 C13 C15 CONECT C15 3 C14 C21 H15 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N2 2 C21 C24 CONECT C21 3 C15 N2 C22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 C27 CONECT C24 3 N2 C23 C25 CONECT C25 3 C24 C31 H25 CONECT C26 4 C22 H261 H262 H263 CONECT C27 4 C23 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N3 3 C31 C34 HN3 CONECT C31 3 C25 N3 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 C37 CONECT C34 3 N3 C33 C35 CONECT C35 3 C34 C41 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C33 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 2 C41 C44 CONECT C41 3 C35 N4 C42 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 C46 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT C46 4 C43 H461 H462 H463 CONECT C47 4 C42 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN3 1 N3 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO31 1 O31 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO41 1 O41 END HET MMP 83 HETNAM MMP N-METHYLMESOPORPHYRIN FORMUL MMP C35 H40 N4 O4 RESIDUE MMQ 9 CONECT S1 2 C1P HS1 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT C1P 4 S1 P HC11 HC12 CONECT HS1 1 S1 CONECT HC11 1 C1P CONECT HC12 1 C1P END HET MMQ 9 HETNAM MMQ MERCAPTOMETHYL PHOSPHONATE FORMUL MMQ C1 H3 O3 P1 S1 2- RESIDUE MMR 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C8 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C10 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 4 O1 H7 H7A H7B CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 O3 C11 C12 H10 CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT C12 4 C10 H12 H12A H12B CONECT O12 2 C11 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO12 1 O12 END HET MMR 42 HETSYN MMR 1-O-METHYL-N-ACETYL-MURAMIC ACID HETNAM MMR methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deox HETNAM 2 MMR y-beta-D-glucopyranoside FORMUL MMR C12 H21 N1 O8 RESIDUE MMT 39 CONECT C3X 4 NP HC31 HC32 HC33 CONECT NP 3 C3X CP O5' CONECT CP 4 NP HNP1 HNP2 HNP3 CONECT O5' 2 NP C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 H71 H72 H73 CONECT HC31 1 C3X CONECT HC32 1 C3X CONECT HC33 1 C3X CONECT HNP1 1 CP CONECT HNP2 1 CP CONECT HNP3 1 CP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M END HET MMT 39 HETNAM MMT 5'-O-(DIMETHYLAMINO)-THYMIDINE FORMUL MMT C12 H19 N3 O5 RESIDUE MMU 14 CONECT N1 3 CAA CAF HN1 CONECT N2 3 CAB CAF HN2 CONECT CAA 4 N1 HAA HAAA HAAB CONECT CAB 4 N2 HAB HABA HABB CONECT OAC 1 CAF CONECT CAF 3 N1 N2 OAC CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET MMU 14 HETNAM MMU 1,3-dimethylurea FORMUL MMU C3 H8 N2 O1 RESIDUE MMV 50 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N8 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 O11 CONECT N7 3 C1 H1 H2 CONECT N8 3 C3 H3 H4 CONECT C9 4 C5 C10 H5 H6 CONECT C10 4 C9 H7 H8 H9 CONECT O11 2 C6 C12 CONECT C12 4 O11 C13 H10 H11 CONECT C13 4 C12 C14 H12 H13 CONECT C14 4 C13 O15 H14 H15 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT C22 4 C17 C23 H20 H21 CONECT C23 4 C22 C24 H22 H23 CONECT C24 3 C23 O25 O26 CONECT O25 2 C24 H24 CONECT O26 1 C24 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 O25 END HET MMV 50 HETNAM MMV 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy HETNAM 2 MMV }phenyl)propanoic acid FORMUL MMV C18 H24 N4 O4 RESIDUE MMY 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 C11 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C21 CONECT C11 3 N7 C10 N12 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N20 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 N14 C18 H19 H19A CONECT N20 2 C13 C21 CONECT C21 3 C10 N20 C22 CONECT C22 3 C21 C23 C30 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 N29 CONECT N26 3 C25 HN26 HN2A CONECT N29 2 C25 C30 CONECT C30 3 C22 N29 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H30 1 C30 END HET MMY 48 HETNAM MMY 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrro HETNAM 2 MMY lo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine FORMUL MMY C19 H20 N8 O1 RESIDUE MMZ 13 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A H1A CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 H3A CONECT C4 4 N3 H41 H42 H43 CONECT HN1 1 N1 CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MMZ 13 HETSYN MMZ METHIMAZOLE HETNAM MMZ 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE FORMUL MMZ C4 H6 N2 S1 RESIDUE MN 1 END HET MN 1 HETNAM MN MANGANESE (II) ION FORMUL MN Mn1 2+ RESIDUE MN0 44 CONECT C1 3 C2 O1B O1A CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 C12 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 H11 H19 CONECT O11 2 C11 H20 CONECT C12 4 O2 H12 H12A H12B CONECT O1B 2 C1 HO1B CONECT O1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H19 1 C11 CONECT H20 1 O11 CONECT HO1B 1 O1B END HET MN0 44 HETNAM MN0 methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-a HETNAM 2 MN0 lpha-D-galacto-non-2-ulopyranosidonic acid FORMUL MN0 C12 H21 N1 O10 RESIDUE MN1 20 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C C5 H4 CONECT C 3 C4 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET MN1 20 HETNAM MN1 4-CARBOXYPIPERIDINE FORMUL MN1 C6 H11 N1 O2 RESIDUE MN2 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C H101 H102 CONECT C 3 C10 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C11 4 C4 N12 H111 H112 CONECT N12 4 C11 HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO2 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N12 CONECT HN22 1 N12 CONECT HN23 1 N12 END HET MN2 32 HETNAM MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE FORMUL MN2 C11 H17 N2 O2 1+ RESIDUE MN3 1 END HET MN3 1 HETNAM MN3 MANGANESE (III) ION FORMUL MN3 Mn1 3+ RESIDUE MN5 16 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT O4 3 MN HO41 HO42 CONECT O5 3 MN HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET MN5 16 HETNAM MN5 MANGANESE ION, 5 WATERS COORDINATED FORMUL MN5 H10 Mn1 O5 2+ RESIDUE MN6 19 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT O4 3 MN HO41 HO42 CONECT O5 3 MN HO51 HO52 CONECT O6 3 MN HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET MN6 19 HETNAM MN6 MANGANESE ION, 6 WATERS COORDINATED FORMUL MN6 H12 Mn1 O6 RESIDUE MN7 32 CONECT C1 3 C C2 C6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET MN7 32 HETNAM MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE FORMUL MN7 C12 H17 N1 O2 RESIDUE MN8 39 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 S7 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 C10 CONECT N9 2 C2 C8 CONECT C10 4 C8 N11 C15 H10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 C16 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H10 1 C10 CONECT HN1 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET MN8 39 HETNAM MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE FORMUL MN8 C16 H18 N2 O2 S1 RESIDUE MNA 43 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET MNA 43 HETNAM MNA 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID FORMUL MNA C12 H21 N1 O9 RESIDUE MNB 18 CONECT C6 3 C1 C5 HC6 CONECT C1 3 C6 C2 C10 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 S5 CONECT S5 2 C5 HS5 CONECT C10 3 C1 O12 O11 CONECT O12 2 C10 H12 CONECT O11 1 C10 CONECT N7 3 C2 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HS5 1 S5 CONECT H12 1 O12 END HET MNB 18 HETNAM MNB 5-MERCAPTO-2-NITRO-BENZOIC ACID FORMUL MNB C7 H5 N1 O4 S1 RESIDUE MNC 6 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET MNC 6 HETNAM MNC METHYL ISOCYANIDE FORMUL MNC C2 H3 N1 RESIDUE MND 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE2 HD2 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 ND2 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET MND 20 HETNAM MND N-methyl-D-asparagine FORMUL MND C5 H10 N2 O3 RESIDUE MNG 70 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C5' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C9M O9 CONECT C10 4 C9 C20 H101 H102 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 3 C11 C12 C18 CONECT C1' 4 C2' O1 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' N1 H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C2 C4' C5M O1' CONECT C5M 4 C5' H5M1 H5M2 H5M3 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT C2M 4 N1 H2M1 H2M2 H2M3 CONECT C7M 4 O7 H7M1 H7M2 H7M3 CONECT C9M 4 C9 H9M1 H9M2 H9M3 CONECT O1 2 C1 C1' CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C7M CONECT O9 2 C9 HO9 CONECT O12 1 C12 CONECT O1' 2 C1' C5' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' HO4' CONECT N1 3 C3' C1M C2M CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET MNG 70 HETNAM MNG MENOGARIL FORMUL MNG C28 H31 N1 O10 RESIDUE MNH 75 CONECT MN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT NB 3 MN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 MN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET MNH 75 HETNAM MNH MANGANESE PROTOPORPHYRIN IX FORMUL MNH C34 H32 Mn1 N4 O4 4+ RESIDUE MNI 45 CONECT O1B 1 C1B CONECT C1B 3 O1B C2B N1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B N5B C6B CONECT N5B 3 C5B C8B C9B CONECT C8B 4 N5B H8B1 H8B2 H8B3 CONECT C9B 4 N5B H9B1 H9B2 H9B3 CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT N1B 3 C1B C1A HN1B CONECT C1A 4 N1B C2A H1A1 H1A2 CONECT C2A 4 C1A N5A C3A H2A CONECT N5A 3 C2A C5M HN5A CONECT C5M 4 N5A C6A C4A H5M CONECT C6A 4 C5M O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C2A C4A O3A H3A CONECT O3A 2 C3A HO3A CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT HN1B 1 N1B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT HN5A 1 N5A CONECT H5M 1 C5M CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A END HET MNI 45 HETSYN MNI 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMIN HETSYN 2 MNI O-D-MANNITOL HETNAM MNI N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROL HETNAM 2 MNI IDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE FORMUL MNI C15 H23 N3 O4 RESIDUE MNK 36 CONECT C1 3 O1 C2 C7 CONECT O1 2 C1 H17 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H18 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 C12 CONECT C8 4 C5 H8 H8A H8B CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C9 C11 C13 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT C13 3 C10 C14 C15 CONECT C14 3 C13 H14 H14A CONECT C15 4 C13 H15 H15A H15B CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 O1 CONECT H18 1 O3 END HET MNK 36 HETNAM MNK (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4- HETNAM 2 MNK tetrahydro-6H-benzo[7]annulen-6-one FORMUL MNK C15 H18 O3 RESIDUE MNL 28 CONECT N 3 CA CM1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD CM4 HG CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM4 4 CG HM41 HM42 HM43 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MNL 28 HETNAM MNL 4,N-DIMETHYLNORLEUCINE FORMUL MNL C8 H17 N1 O2 RESIDUE MNM 24 CONECT C1 4 C2 C3 O4 HC1 CONECT C2 4 C1 O5 N6 HC2 CONECT C3 4 C1 O7 C8 HC3 CONECT O4 2 C1 HO4 CONECT O5 2 C2 HO5 CONECT N6 3 C2 C10 HN6 CONECT O7 2 C3 HO7 CONECT C8 4 C3 C9 C10 HC8 CONECT C9 4 C8 O11 HC91 HC92 CONECT C10 4 N6 C8 H1 H10 CONECT O11 2 C9 H11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HN6 1 N6 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H1 1 C10 CONECT H10 1 C10 CONECT H11 1 O11 END HET MNM 24 HETNAM MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDI HETNAM 2 MNM NE FORMUL MNM C6 H13 N1 O4 RESIDUE MNN 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 O10 H7 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT O10 2 C7 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 O10 END HET MNN 17 HETSYN MNN (S)-HYDROXY(PHENYL)ACETONITRILE HETNAM MNN (S)-MANDELIC ACID NITRILE FORMUL MNN C8 H7 N1 O1 RESIDUE MNO 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 C12 HN1 CONECT C12 4 N1 C13 C14 H12 CONECT C13 3 C12 O2 N2 CONECT O2 1 C13 CONECT C14 4 C12 C16 C17 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT N2 3 C13 C18 C22 CONECT C18 4 N2 C19 C20 H18 CONECT C19 3 C18 O3 N3 CONECT O3 1 C19 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N2 C21 H221 H222 CONECT N3 3 C19 C26 HN3 CONECT C24 4 C25 C26 H241 H242 CONECT C25 3 C24 N4 O5 CONECT N4 3 C25 S1 HN4 CONECT O5 1 C25 CONECT C26 4 N3 C24 C27 H26 CONECT S1 4 N4 O4 O7 C15 CONECT O4 1 S1 CONECT O7 1 S1 CONECT C15 4 S1 H151 H152 H153 CONECT O6 1 C27 CONECT C27 3 C26 O6 H27 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN3 1 N3 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H27 1 C27 END HET MNO 70 HETNAM MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L HETNAM 2 MNO -PROLYL}AMINO)-4-OXOBUTANAMIDE FORMUL MNO C26 H32 N4 O7 S1 RESIDUE MNP 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N3' C4' CONECT N3' 3 C3' O3' O4' CONECT O3' 1 N3' CONECT O4' 1 N3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET MNP 20 HETNAM MNP 2-(3-NITROPHENYL)ACETIC ACID FORMUL MNP C8 H7 N1 O4 RESIDUE MNQ 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 N3 CONECT C2 3 C1 C3 H2 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 xxCONECT HOB2 1 OB2 xxCONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET MNQ 36 HETNAM MNQ M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 MNQ DE FORMUL MNQ C8 H11 Be1 F3 N2 O9 P2 1- RESIDUE MNR 75 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT MN 4 NA NB NC ND CONECT NA 3 C1A C4A MN CONECT NB 3 C1B C4B MN CONECT NC 3 C1C C4C MN CONECT ND 3 C1D C4D MN CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D END HET MNR 75 HETNAM MNR PROTOPORPHYRIN IX CONTAINING MN FORMUL MNR C34 H32 Mn1 N4 O4 5+ RESIDUE MNS 31 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN31 1 N3S CONECT HN32 1 N3S END HET MNS 31 HETSYN MNS DANSYLAMIDE HETNAM MNS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE FORMUL MNS C12 H14 N2 O2 S1 RESIDUE MNT 58 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT CM' 4 N2' HM'1 HM'2 HM'3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET MNT 58 HETSYN MNT MANT-ADP HETNAM MNT 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE FORMUL MNT C18 H22 N6 O10 P2 RESIDUE MNU 42 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 H91 H92 H93 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET MNU 42 HETSYN MNU C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE HETNAM MNU (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[( HETNAM 2 MNU METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DI HETNAM 3 MNU OL-5'-MONOPHOSPHATE FORMUL MNU C11 H18 N3 O9 P1 RESIDUE MNV 23 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET MNV 23 HETNAM MNV N-METHYL-C-AMINO VALINE FORMUL MNV C6 H14 N2 O1 RESIDUE MNX 27 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT O13 2 C3 C14 CONECT C14 3 O13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 O22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 N25 CONECT O16 1 C16 CONECT O1 2 C1 HO1 CONECT O22 2 C22 HO22 CONECT N25 3 C25 O2B O2A CONECT O2B 1 N25 CONECT O2A 1 N25 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO1 1 O1 CONECT HO22 1 O22 END HET MNX 27 HETNAM MNX 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE FORMUL MNX C13 H7 N1 O6 RESIDUE MNY 30 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C13 3 C3 C14 O13 CONECT C14 3 C13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 N22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 N25 CONECT O16 1 C16 CONECT O13 1 C13 CONECT O1 2 C1 HO1 CONECT N22 3 C22 H221 H222 CONECT N25 3 C25 H251 H252 CONECT O4 2 C4 HO4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO1 1 O1 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT HO4 1 O4 END HET MNY 30 HETNAM MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE FORMUL MNY C14 H10 N2 O4 RESIDUE MO 1 END HET MO 1 HETNAM MO MOLYBDENUM ATOM FORMUL MO Mo1 RESIDUE MO1 4 CONECT MG 1 O1 CONECT O1 3 MG HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET MO1 4 HETNAM MO1 MAGNESIUM ION, 1 WATER COORDINATED FORMUL MO1 H2 Mg1 O1 2+ RESIDUE MO2 7 CONECT MG 2 O1 O2 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET MO2 7 HETNAM MO2 MAGNESIUM ION, 2 WATERS COORDINATED FORMUL MO2 H4 Mg1 O2 2+ RESIDUE MO3 10 CONECT MG 3 O1 O2 O3 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET MO3 10 HETNAM MO3 MAGNESIUM ION, 3 WATERS COORDINATED FORMUL MO3 H6 Mg1 O3 2+ RESIDUE MO4 13 CONECT MG 4 O1 O2 O3 O4 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 END HET MO4 13 HETNAM MO4 MAGNESIUM ION, 4 WATERS COORDINATED FORMUL MO4 H8 Mg1 O4 2+ RESIDUE MO5 16 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT O5 3 MG HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET MO5 16 HETNAM MO5 MAGNESIUM ION, 5 WATERS COORDINATED FORMUL MO5 H10 Mg1 O5 2+ RESIDUE MO6 19 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT O5 3 MG HO51 HO52 CONECT O6 3 MG HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET MO6 19 HETNAM MO6 MAGNESIUM ION, 6 WATERS COORDINATED FORMUL MO6 H12 Mg1 O6 2+ RESIDUE MO7 31 CONECT O1 2 MO1 MO5 CONECT O2 4 MO1 MO2 MO3 MO6 CONECT O3 3 MO1 MO3 MO4 CONECT O4 2 MO1 MO2 CONECT O5 4 MO1 MO4 MO5 MO7 CONECT O6 1 MO2 CONECT O7 2 MO2 MO3 CONECT O8 1 MO2 CONECT O9 2 MO3 MO4 CONECT O10 1 MO3 CONECT O11 1 MO3 CONECT O12 2 MO4 MO5 CONECT O13 1 MO4 CONECT O14 1 MO4 CONECT O15 1 MO5 CONECT O16 1 MO5 CONECT O17 3 MO1 MO6 MO7 CONECT O18 2 MO2 MO6 CONECT O19 2 MO5 MO7 CONECT O20 2 MO6 MO7 CONECT O21 1 MO6 CONECT O22 1 MO6 CONECT O23 1 MO7 CONECT O24 1 MO7 END HET MO7 31 HETNAM MO7 HEPTAMOLYBDATE FORMUL MO7 Mo7 O24 6- RESIDUE MO8 23 CONECT N11 3 C9 HN11 HN1A CONECT C9 3 N11 N8 N10 CONECT N8 2 C9 C7 CONECT C7 3 N8 C12 C2 CONECT C12 4 C7 H12 H12A H12B CONECT C2 3 C7 C3 C1 CONECT N10 2 C9 C3 CONECT C3 3 C2 N10 C4 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 S6 H5 H5A CONECT S6 2 C5 C1 CONECT C1 4 C2 S6 H1 H1A CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 END HET MO8 23 HETNAM MO8 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-am HETNAM 2 MO8 ine FORMUL MO8 C8 H11 N3 S1 RESIDUE MO9 52 CONECT C1 3 C2 C6 O27 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 S8 H71 H72 CONECT C9 4 C10 S8 H91 H92 CONECT C10 4 C9 C12 O11 H10 CONECT C12 3 C10 N15 O16 CONECT S8 4 C7 C9 O13 O14 CONECT O11 2 C10 C19 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N15 3 C12 C17 HN15 CONECT O16 1 C12 CONECT C17 4 N15 C18 H171 H172 CONECT C18 2 C17 N31 CONECT C19 3 O11 N20 O21 CONECT N20 3 C19 C22 C26 CONECT O21 1 C19 CONECT C22 4 N20 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 N20 C25 H261 H262 CONECT O27 2 C1 C28 CONECT C28 4 O27 F29 F30 H28 CONECT F29 1 C28 CONECT F30 1 C28 CONECT N31 1 C18 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 END HET MO9 52 HETNAM MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BEN HETNAM 2 MO9 ZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLAT HETNAM 3 MO9 E FORMUL MO9 C18 H21 F2 N3 O7 S1 RESIDUE MOA 43 CONECT C1 3 C16 O1 O2 CONECT C2 3 C3 C17 H21 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O5 O6 CONECT C7 4 C12 H71 H72 H73 CONECT C8 4 O3 H81 H82 H83 CONECT C9 4 C3 H91 H92 H93 CONECT C10 4 C11 O2 H1O1 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 O4 CONECT C16 3 C1 C11 C15 CONECT C17 4 C2 C14 H171 H172 CONECT O1 1 C1 CONECT O2 2 C1 C10 CONECT O3 2 C8 C13 CONECT O4 2 C15 HO41 CONECT O5 2 C6 HO51 CONECT O6 1 C6 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H1O1 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO41 1 O4 CONECT HO51 1 O5 END HET MOA 43 HETSYN MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBEN HETSYN 2 MOA ZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID HETNAM MOA MYCOPHENOLIC ACID FORMUL MOA C17 H20 O6 RESIDUE MOB 36 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CHX 4 O3' H31 H32 H33 CONECT CHZ 4 O5' H51 H52 H53 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O3' 2 C3' CHX CONECT O4' 2 C4' HO4' CONECT O5' 2 C5' CHZ CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H31 1 CHX CONECT H32 1 CHX CONECT H33 1 CHX CONECT H51 1 CHZ CONECT H52 1 CHZ CONECT H53 1 CHZ CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MOB 36 HETNAM MOB 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MOB C15 H14 N2 O5 RESIDUE MOC 38 CONECT C1 4 C2 C9A H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C4A C9A CONECT C4A 3 N4 C5 C8A CONECT C5 3 C4A O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 CM6 C7 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT C7 3 C6 N7 C8 CONECT N7 3 C7 HN71 HN72 CONECT C8 3 C7 O8 C8A CONECT O8 1 C8 CONECT C8A 3 C4A C8 C9 CONECT C9 3 C8A C9A C10 CONECT C9A 3 C1 N4 C9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 H121 H122 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 END HET MOC 38 HETNAM MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TE HETNAM 2 MOC TRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER FORMUL MOC C14 H16 N4 O4 RESIDUE MOD 57 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C9 4 CA O1 H91 H92 CONECT O1 2 C9 P1 CONECT P1 4 O1 O1S O2S O5' CONECT O1S 2 P1 HOS1 CONECT O2S 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 4 N9 C5 N3 H4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 xxCONECT HOS1 1 O1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H3 1 C2 CONECT H4 1 C4 END HET MOD 57 HETNAM MOD L-METHIONYL ADENYLATE FORMUL MOD C15 H27 N6 O7 P1 S1 RESIDUE MOE 12 CONECT O2' 1 CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET MOE 12 HETNAM MOE METHOXY-ETHOXYL FORMUL MOE C3 H7 O2 1- RESIDUE MOF 65 CONECT O35 1 C34 CONECT C34 3 O35 C33 C32 CONECT C33 3 C34 C30 H33 CONECT C32 3 C34 C29 H32 CONECT C29 3 C32 C26 C24 CONECT C26 4 C29 C20 H261 H262 CONECT C24 4 C29 C30 C31 C19 CONECT C30 3 C33 C24 H30 CONECT C31 4 C24 H311 H312 H313 CONECT C19 4 C24 CL25 C15 C14 CONECT CL25 1 C19 CONECT C15 4 C19 O21 C7 H15 CONECT O21 2 C15 H21 CONECT C14 4 C19 C20 C6 H14 CONECT C20 4 C26 C14 H201 H202 CONECT C6 4 C14 C9 C2 H6 CONECT C9 4 C6 C3 H91 H92 CONECT C3 4 C9 C10 C1 H3 CONECT C10 4 C3 H101 H102 H103 CONECT C2 4 C6 C7 C8 C1 CONECT C7 4 C15 C2 H71 H72 CONECT C8 4 C2 H81 H82 H83 CONECT C1 4 C3 C2 C5 O4 CONECT C5 3 C1 O13 C12 CONECT O13 1 C5 CONECT C12 4 C5 CL18 H121 H122 CONECT CL18 1 C12 CONECT O4 2 C1 C11 CONECT C11 3 O4 O17 C16 CONECT O17 1 C11 CONECT C16 3 C11 C22 O23 CONECT C22 3 C16 C27 H22 CONECT C27 3 C22 C28 H27 CONECT C28 3 C27 O23 H28 CONECT O23 2 C16 C28 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H15 1 C15 CONECT H21 1 O21 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 END HET MOF 65 HETNAM MOF MOMETASONE FUROATE FORMUL MOF C27 H30 Cl2 O6 RESIDUE MOG 18 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 4 C8 H101 H102 H103 CONECT N2 3 C2 HN21 HN22 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MOG 18 HETSYN MOG 8-METHYL-9-OXOGUANINE HETNAM MOG 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE FORMUL MOG C6 H6 N4 O2 RESIDUE MOH 6 CONECT C 4 O H1 H2 H3 CONECT O 2 C HO CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HO 1 O END HET MOH 6 HETNAM MOH METHANOL FORMUL MOH C1 H4 O1 RESIDUE MOI 40 CONECT C1 3 C3 C10 H1 CONECT C2 4 C3 C17 H21 H22 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 C12 CONECT C5 4 C4 C6 C7 C13 CONECT C6 4 C5 C16 C17 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT C9 4 N1 H91 H92 H93 CONECT C10 3 C1 C11 H10 CONECT C11 3 C10 C12 O1 CONECT C12 3 C4 C11 O3 CONECT C13 4 C5 C14 O3 H13 CONECT C14 4 C13 C15 O2 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C6 C15 H16 CONECT C17 4 C2 C6 N1 H17 CONECT N1 3 C8 C9 C17 CONECT O1 2 C11 HO1 CONECT O2 2 C14 HO2 CONECT O3 2 C12 C13 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET MOI 40 HETSYN MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORP HETSYN 2 MOI HINIAN-3,6-DIOL, MORPHIUM, MORPHIA, DOLCONTIN, DUROMORP HETSYN 3 MOI H, MORPHINA, NEPENTHE HETNAM MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12- HETNAM 2 MOI METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL FORMUL MOI C17 H19 N1 O3 RESIDUE MOJ 45 CONECT F23 1 C14 CONECT C14 3 F23 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C11 CONECT C17 3 C12 C22 C18 CONECT C22 3 C17 N21 H22 CONECT N21 2 C22 C20 CONECT C20 3 N21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 4 C11 C8 C10 H9 CONECT C8 4 C9 C7 H8 H8A CONECT C7 3 C8 N24 C2 CONECT N24 2 C7 O25 CONECT O25 2 N24 HO25 CONECT C2 3 C7 C3 C1 CONECT C10 4 C9 C3 H10 H10A CONECT C3 3 C2 C10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N27 N6 CONECT N27 3 C5 HN27 HN2A CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 C26 CONECT C26 4 C1 H26 H26A H26B CONECT H13 1 C13 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO25 1 O25 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET MOJ 45 HETNAM MOJ (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-met HETNAM 2 MOJ hyl-7,8-dihydroquinazolin-5(6H)-one oxime FORMUL MOJ C20 H18 F1 N5 O1 RESIDUE MOK 24 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O5 O6 CONECT O5 2 C4 H4 CONECT O6 1 C4 CONECT C7 3 C3 N8 C10 CONECT N8 2 C7 O9 CONECT O9 2 C2 N8 CONECT C10 3 C7 C11 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 O5 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 END HET MOK 24 HETNAM MOK 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid FORMUL MOK C11 H9 N1 O3 RESIDUE MOL 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C9 HN11 HN12 CONECT N2 3 N3 C8 C14 CONECT N3 3 N2 C11 C12 CONECT O1 1 C8 CONECT C7 4 C1 C9 H71 H72 CONECT C8 3 N2 O1 C9 CONECT C9 4 N1 C7 C8 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N3 C10 H111 H112 CONECT C12 4 N3 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 C15 H14 CONECT C15 3 C14 O2 H15 CONECT O2 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET MOL 39 HETNAM MOL 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL MOL C15 H19 N3 O2 RESIDUE MOM 5 CONECT MO1 3 OM3 OM1 OM2 CONECT OM3 2 MO1 HM3 CONECT OM1 1 MO1 CONECT OM2 1 MO1 CONECT HM3 1 OM3 END HET MOM 5 HETNAM MOM HYDROXY(DIOXO)MOLYBDENUM FORMUL MOM H1 Mo1 O3 RESIDUE MON 62 CONECT C1 3 N2 N3 N4 CONECT N2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT N4 2 C1 C8 CONECT C5 4 N2 C9 H51 H52 CONECT C6 4 N2 C10 H61 H62 CONECT C7 3 N3 N11 N12 CONECT C8 3 N4 N11 S13 CONECT C9 4 C5 N14 H91 H92 CONECT C10 4 C6 N14 H101 H102 CONECT N11 2 C7 C8 CONECT N12 3 C7 C15 H12 CONECT S13 2 C8 C16 CONECT N14 3 C9 C10 H14 CONECT C15 4 N12 C17 H151 H152 CONECT C16 4 S13 C18 H161 H162 CONECT C17 4 C15 C19 H171 H172 CONECT C18 4 C16 C20 H181 H182 CONECT C19 3 C17 C21 C22 CONECT C20 4 C18 C23 H201 H202 CONECT C21 3 C19 C24 H21 CONECT C22 3 C19 C25 H22 CONECT C23 3 C20 C26 C27 CONECT C24 3 C21 C28 H24 CONECT C25 3 C22 C28 H25 CONECT C26 3 C23 C29 H26 CONECT C27 3 C23 C30 H27 CONECT C28 3 C24 C25 O31 CONECT C29 3 C26 C32 H29 CONECT C30 3 C27 C32 H30 CONECT O31 2 C28 H31 CONECT C32 3 C29 C30 CL33 CONECT CL33 1 C32 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 END HET MON 62 HETNAM MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPE HETNAM 2 MON RAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL FORMUL MON C24 H29 Cl1 N6 O1 S1 RESIDUE MOO 5 CONECT MO 4 O1 O2 O3 O4 CONECT O1 1 MO CONECT O2 1 MO CONECT O3 1 MO CONECT O4 1 MO END HET MOO 5 HETSYN MOO MOLYBDATE HETNAM MOO MOLYBDATE ION FORMUL MOO Mo1 O4 2- RESIDUE MOP 19 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MOP 19 HETNAM MOP 4-METHYLPENTANAL FORMUL MOP C6 H12 O1 RESIDUE MOR 18 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O O3 CONECT O 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT O3 2 C H9 CONECT H9 1 O3 END HET MOR 18 HETNAM MOR morpholine-4-carboxylic acid FORMUL MOR C5 H9 N1 O3 RESIDUE MOS 5 CONECT MO 3 S O1 O2 CONECT S 2 MO H1 CONECT O1 1 MO CONECT O2 1 MO CONECT H1 1 S END HET MOS 5 HETNAM MOS DIOXOTHIOMOLYBDENUM(VI) ION FORMUL MOS H1 Mo1 O2 S1 RESIDUE MOT 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HN41 HN42 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 O8 H7 CONECT O8 2 C7 C8A CONECT C8A 3 N1 C4A O8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 NA4 CONECT HN42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MOT 54 HETNAM MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHY HETNAM 2 MOT LAMINO]-BENZOYL]-L-GLUTAMATE FORMUL MOT C20 H22 N6 O6 RESIDUE MOU 103 CONECT C 4 O O3 C31 C32 CONECT O 2 C C1 CONECT C1 3 O C2 O37 CONECT C2 4 C1 O3 C38 H2 CONECT O3 2 C C2 CONECT C4 3 C5 C9 C20 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C11 C14 CONECT C9 4 C4 C8 C10 C23 CONECT C10 4 C6 C9 C13 C26 CONECT C11 3 C8 O12 H11 CONECT O12 1 C11 CONECT C13 4 C10 C15 H131 H132 CONECT C14 4 C8 C15 C18 H14 CONECT C15 4 C13 C14 C16 H15 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C14 C17 H181 H182 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C4 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 3 C9 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C10 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 C32 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 C34 H30 CONECT C31 4 C C30 O35 H31 CONECT C32 4 C C28 O33 H32 CONECT O33 2 C32 H33 CONECT C34 4 C30 H341 H342 H343 CONECT O35 2 C31 C36 CONECT C36 4 O35 H361 H362 H363 CONECT O37 1 C1 CONECT C38 4 C2 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 3 C44 O46 O47 CONECT O46 2 C45 H46 CONECT O47 1 C45 CONECT H46 1 O46 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H2 1 C2 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H28 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H25 1 O25 CONECT H30 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET MOU 103 HETSYN MOU MORINIAFUNGIN HETNAM MOU (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOX HETNAM 2 MOU YHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIO HETNAM 3 MOU XASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL- HETNAM 4 MOU 5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CAR HETNAM 5 MOU BOXYLIC ACID FORMUL MOU C37 H54 O12 RESIDUE MOW 4 CONECT MO1 2 S1 O1 CONECT S1 2 MO1 HS CONECT O1 1 MO1 CONECT HS 1 S1 END HET MOW 4 HETNAM MOW Oxo(sulfanyl)molybdenum(IV) ION FORMUL MOW H1 Mo1 O1 S1 RESIDUE MOX 47 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 O61 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 O4 N8 H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 N8 CONECT C8 3 C7 O81 O82 CONECT N8 2 C3 C7 CONECT C9 3 C6 H9 H9A CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O26 C27 CONECT O26 2 C26 HO26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C22 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 HO31 CONECT O61 2 C2 C62 CONECT C62 4 O61 H62 H62A H62B CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO31 1 O31 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT HO82 1 O82 END HET MOX 47 HETSYN MOX MOXALACTAM DERIVATIVE (open form) HETNAM MOX (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acet HETNAM 2 MOX yl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihyd HETNAM 3 MOX ro-2H-1,3-oxazine-4-carboxylic acid FORMUL MOX C18 H18 N2 O9 RESIDUE MOY 42 CONECT S 1 C1 CONECT O3 1 C17 CONECT O4 2 C26 HO4 CONECT N1 3 C1 C4 HN1 CONECT N2 3 C1 C2 C5 CONECT C1 3 S N1 N2 CONECT C2 3 N2 C3 C6 CONECT C3 3 C2 C4 C17 CONECT C4 4 N1 C3 C24 H4 CONECT C5 4 N2 H51 H52 H53 CONECT C6 4 C2 H61 H62 H63 CONECT C17 3 O3 C3 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 O4 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT HO4 1 O4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET MOY 42 HETNAM MOY [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4 HETNAM 2 MOY -TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE FORMUL MOY C19 H18 N2 O2 S1 RESIDUE MP0 55 CONECT N5 3 C21 HN5 H2 CONECT O5 2 C29 HO5 CONECT N6 3 C36 C37 H55 CONECT O6 1 C36 CONECT C21 4 N5 C22 C29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C28 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C26 C27 H28 H28A CONECT C29 4 O5 C21 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 3 N6 O6 C31 CONECT C37 4 N6 H37 H37A H58 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H55 1 N6 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H58 1 C37 CONECT H2 1 N5 END HET MP0 55 HETNAM MP0 (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2 HETNAM 2 MP0 -methylpropyl)hexanamide FORMUL MP0 C17 H34 N2 O2 RESIDUE MP1 83 CONECT CU 4 N1 N2 N3 N4 CONECT C1 4 N1 H11 H12 H13 CONECT N1 4 CU C1 C11 C14 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C17 CONECT C14 3 N1 C13 C15 CONECT C15 3 C14 C21 H15 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N2 3 CU C21 C24 CONECT C21 3 C15 N2 C22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 C27 CONECT C24 3 N2 C23 C25 CONECT C25 3 C24 C31 H25 CONECT C26 4 C22 H261 H262 H263 CONECT C27 4 C23 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N3 3 CU C31 C34 CONECT C31 3 C25 N3 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 C37 CONECT C34 3 N3 C33 C35 CONECT C35 3 C34 C41 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C33 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 3 CU C41 C44 CONECT C41 3 C35 N4 C42 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 C46 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT C46 4 C43 H461 H462 H463 CONECT C47 4 C42 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO31 1 O31 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO41 1 O41 END HET MP1 83 HETNAM MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER FORMUL MP1 C35 H39 Cu1 N4 O4 RESIDUE MP2 37 CONECT O20 1 C19 CONECT C19 3 O20 N18 O22 CONECT N18 3 C19 C15 H18 CONECT C15 4 N18 C17 C13 H15 CONECT C17 4 C15 S21 H171 H172 CONECT S21 2 C17 H21 CONECT C13 3 C15 O14 N CONECT O14 1 C13 CONECT N 3 C13 CA HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 S21 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 O1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET MP2 37 HETSYN MP2 N-CARBOBENZOXY-CYSTEINYL-GLYCINE HETNAM MP2 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE FORMUL MP2 C13 H16 N2 O5 S1 RESIDUE MP3 18 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 OH C3 H2 CONECT OH 2 C2 HO CONECT C3 4 C2 OPC H31 H32 CONECT OPC 2 C3 PC CONECT PC 4 OPC OC1 OC2 OC3 CONECT OC1 1 PC CONECT OC2 2 PC HOC2 CONECT OC3 2 PC HOC3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO 1 OH CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOC2 1 OC2 xxCONECT HOC3 1 OC3 END HET MP3 18 HETNAM MP3 3-PHOSPHOGLYCERIC ACID FORMUL MP3 C3 H7 O7 P1 RESIDUE MP4 25 CONECT C4 3 C5 C3 CH3 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C1 H6 CONECT N 3 CA H2 H CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 H3 CONECT C1 3 C6 C2 CA CONECT CA 4 N C1 C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CH3 4 C4 HH3 HH3A HH3B CONECT O10 2 C5 HO10 CONECT H6 1 C6 CONECT H2 1 N CONECT H 1 N CONECT HO3 1 O3 CONECT H3 1 C2 CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HO10 1 O10 CONECT HXT 1 OXT END HET MP4 25 HETNAM MP4 (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid FORMUL MP4 C9 H11 N1 O4 RESIDUE MP5 24 CONECT C1 3 C2 C3 C6 CONECT C2 3 C1 N1 N2 CONECT C3 4 C1 O1 H31 H32 CONECT N1 3 C2 HN11 HN12 CONECT N2 2 C2 C4 CONECT C4 3 N2 C5 N3 CONECT C5 4 C4 H51 H52 H53 CONECT N3 2 C4 C6 CONECT C6 3 C1 N3 H6 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 xxCONECT HO2 1 O2 xxCONECT HO4 1 O4 END HET MP5 24 HETNAM MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSP HETNAM 2 MP5 HATE FORMUL MP5 C6 H10 N3 O4 P1 RESIDUE MP6 61 CONECT C 3 N C1 N13 CONECT N 2 C C8 CONECT O 1 C12 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C12 CONECT C8 3 N C7 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 O C7 N11 CONECT N13 3 C C14 HN13 CONECT C14 4 N13 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT C20 3 C9 C21 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT C25 3 C4 C26 C29 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 N28 CONECT N28 3 N27 C29 HN28 CONECT C29 3 C25 N28 H29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT HN28 1 N28 CONECT H29 1 C29 END HET MP6 61 HETNAM MP6 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R HETNAM 2 MP6 )-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin HETNAM 3 MP6 -1(4H)-one FORMUL MP6 C26 H29 N5 O1 RESIDUE MP7 60 CONECT C 3 C1 C4 C33 CONECT F 1 C10 CONECT N 3 C3 C4 C5 CONECT O 1 C4 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N C2 H3 CONECT C4 3 C N O CONECT C5 4 N C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 F12 CONECT C10 3 F C9 C11 CONECT C11 3 C6 C10 H11 CONECT F12 1 C9 CONECT C13 3 C14 C18 N19 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C13 C30 HN19 CONECT N20 3 C14 C30 HN20 CONECT O21 2 C16 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 C24 N32 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 N19 N20 O31 CONECT O31 1 C30 CONECT N32 3 C23 C33 HN32 CONECT C33 3 C N32 O34 CONECT O34 1 C33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN32 1 N32 END HET MP7 60 HETNAM MP7 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihy HETNAM 2 MP7 dro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydr HETNAM 3 MP7 opyridine-3-carboxamide FORMUL MP7 C28 H22 F2 N4 O4 RESIDUE MP8 20 CONECT C 3 O CA OXT CONECT N 3 CA CD H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CE 4 CG HE HEA HEB CONECT CG 4 CB CD CE HG CONECT OXT 2 C HXT CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HXT 1 OXT END HET MP8 20 HETNAM MP8 (4R)-4-methyl-L-proline FORMUL MP8 C6 H11 N1 O2 RESIDUE MP9 38 CONECT C1 3 C2 C5 C24 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 N4 CONECT N4 2 O3 C5 CONECT C5 3 C1 N4 O23 CONECT C6 3 C2 N7 N10 CONECT N7 2 C6 N8 CONECT N8 2 N7 N9 CONECT N9 3 N8 N10 C11 CONECT N10 2 C6 N9 CONECT C11 4 N9 C15 H111 H112 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O23 2 C5 HO23 CONECT C24 4 C1 C25 H241 H242 CONECT C25 4 C24 C26 N29 H25 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT N29 3 C25 H291 H292 CONECT HO23 1 O23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H291 1 N29 CONECT H292 1 N29 END HET MP9 38 HETSYN MP9 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL HETSYN 2 MP9 ]-L-ALANINE; 2-BN-TET-AMPA HETNAM MP9 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISO HETNAM 2 MP9 XAZOLYL]-PROPIONIC ACID FORMUL MP9 C14 H14 N6 O4 RESIDUE MPA 53 CONECT C1 4 C2 P1 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT O3 2 P1 H3 CONECT H3 1 O3 END HET MPA 53 HETNAM MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPA C16 H33 O3 P1 RESIDUE MPB 19 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 HM1 HM2 HM3 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET MPB 19 HETNAM MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER FORMUL MPB C8 H8 O3 RESIDUE MPC 53 CONECT C1 4 C2 P1 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT O3 2 P1 H3 CONECT H3 1 O3 END HET MPC 53 HETNAM MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPC C16 H33 O3 P1 RESIDUE MPD 22 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 HO2 CONECT CM 4 C2 HM1 HM2 HM3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 H51 H52 H53 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HO2 1 O2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET MPD 22 HETNAM MPD (4S)-2-METHYL-2,4-PENTANEDIOL FORMUL MPD C6 H14 O2 RESIDUE MPE 32 CONECT O9 1 C7 CONECT C7 3 O9 O8 C6 CONECT O8 2 C7 H8 CONECT C6 4 C7 N5 C10 H6 CONECT N5 3 C6 O4 H5 CONECT O4 2 N5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 H1 CONECT C10 3 C6 C11 C14 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C15 C14 CONECT C15 3 C13 C16 H15 CONECT C14 3 C10 C13 C18 CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H8 1 O8 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 S1 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET MPE 32 HETNAM MPE (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID FORMUL MPE C12 H14 N2 O3 S1 RESIDUE MPG 65 CONECT C2 4 C3 C1 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 H183 H182 H181 CONECT O1 2 C1 CX3 CONECT C1 4 C2 O1 H12A H11 CONECT O11 1 CX3 CONECT CXD 4 O2 C21 CX3 H12 CONECT O2 2 CXD H2 CONECT C21 4 CXD O3 H212 H211 CONECT O3 2 C21 H3 CONECT CX3 3 O1 O11 CXD CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H12A 1 C1 CONECT H11 1 C1 CONECT H12 1 CXD CONECT H2 1 O2 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H3 1 O3 END HET MPG 65 HETNAM MPG 1-MONOOLEOYL-RAC-GLYCEROL FORMUL MPG C21 H40 O4 RESIDUE MPH 22 CONECT N 3 CA H HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT P 4 CA O1 O2 O3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 END HET MPH 22 HETSYN MPH METHIONINE PHOSPHONATE HETNAM MPH (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID FORMUL MPH C4 H12 N1 O3 P1 S1 RESIDUE MPI 16 CONECT N1 3 C2 C6 C9 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 N1 C8 H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 END HET MPI 16 HETNAM MPI IMIDAZO[1,2-A]PYRIDINE FORMUL MPI C7 H7 N2 1+ RESIDUE MPJ 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT P 4 CA O1 O2 HP CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE xxCONECT HO2 1 O2 CONECT HP 1 P END HET MPJ 21 HETSYN MPJ METHIONINE PHOSPHINATE HETNAM MPJ (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID FORMUL MPJ C4 H12 N1 O2 P1 S1 RESIDUE MPK 25 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C6 CONECT C4 4 C3 O5 H4 H5 CONECT O5 2 C4 H6 CONECT C6 3 C3 N7 C9 CONECT N7 2 C6 O8 CONECT O8 2 C2 N7 CONECT C9 3 C6 C10 C14 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C9 C13 H11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 O5 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 END HET MPK 25 HETNAM MPK (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol FORMUL MPK C11 H11 N1 O2 RESIDUE MPL 30 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H51 H52 CONECT C5 3 C5A C6 C4 CONECT N1 3 C1 C6 C2 CONECT C1 4 N1 H11 H12 H13 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H21 H22 H23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O H CONECT O 1 C4A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H51 1 C5A CONECT H52 1 C5A CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H6 1 C6 CONECT H21 1 C2A CONECT H22 1 C2A CONECT H23 1 C2A CONECT HO3 1 O3 CONECT H 1 C4A END HET MPL 30 HETNAM MPL N-METHYL-PYRIDOXAL-5'-PHOSPHATE FORMUL MPL C9 H13 N1 O6 P1 1+ RESIDUE MPM 44 CONECT C4 3 C3 C5 C4A CONECT C3 3 C4 C2 O1 CONECT C5 3 C4 C6 C5A CONECT C4A 3 C4 N2 H4AC CONECT C2 3 C3 N1 C2A CONECT C6 3 C5 N1 HC6 CONECT O1 2 C3 HO1 CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT N2 2 C4A C CONECT N1 2 C2 C6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C5A P1 CONECT C 4 N2 CA2 CA1 P2 CONECT P1 4 O2 O3 O5 O4 CONECT CA2 4 C CA3 HA21 HA22 CONECT CA1 4 C HA11 HA12 HA13 CONECT P2 4 C O8 O6 O7 CONECT O3 1 P1 CONECT O5 2 P1 HO5 CONECT O4 2 P1 HO4 CONECT O8 2 P2 HO8 CONECT O6 2 P2 HO6 CONECT O7 1 P2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT H4AC 1 C4A CONECT HC6 1 C6 CONECT HO1 1 O1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 xxCONECT HO5 1 O5 xxCONECT HO4 1 O4 xxCONECT HO8 1 O8 xxCONECT HO6 1 O6 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET MPM 44 HETNAM MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 MPM YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHON HETNAM 3 MPM IC ACID FORMUL MPM C12 H20 N2 O8 P2 RESIDUE MPN 36 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P O4' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O4' 2 P C4' CONECT C4' 4 O4' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 3 C3' S2' C1' CONECT S2' 1 C2' CONECT O3' 2 C3' C7 CONECT C7 4 O3' C6 N8 H7 CONECT C6 4 C7 C1' N5 H6 CONECT C1' 3 C2' C6 S1' CONECT S1' 1 C1' CONECT N5 3 C6 C9 H5 CONECT N8 3 C7 C10 H8 CONECT C10 3 N8 C9 N1 CONECT C9 3 N5 C10 C4 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C10 C2 H1 CONECT N2 3 C2 H21 H22 xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3' 1 C3' CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET MPN 36 HETNAM MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6, HETNAM 2 MPN 7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTH HETNAM 3 MPN RACEN-7-YLMETHYL) ESTER FORMUL MPN C10 H12 N5 O6 P1 S2 RESIDUE MPO 28 CONECT S1 4 O1 O2 C1 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 2 C5 C6 CONECT N1 3 C3 C4 C7 CONECT C1 4 S1 C2 H11 H12 CONECT O3 2 S1 HO3 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 N1 C2 H31 H32 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 O4 C4 H51 H52 CONECT C6 4 O4 C7 H61 H62 CONECT C7 4 N1 C6 H71 H72 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET MPO 28 HETNAM MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID FORMUL MPO C7 H15 N1 O4 S1 RESIDUE MPP 29 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 OEA CZ CONECT OEA 2 CE1 CEA CONECT CEA 4 OEA HEA1 HEA2 HEA3 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OZA CONECT OZA 2 CZ CZA CONECT CZA 4 OZA HZA1 HZA2 HZA3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HEA1 1 CEA CONECT HEA2 1 CEA CONECT HEA3 1 CEA CONECT HE2 1 CE2 CONECT HZA1 1 CZA CONECT HZA2 1 CZA CONECT HZA3 1 CZA END HET MPP 29 HETNAM MPP 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID FORMUL MPP C11 H14 O4 RESIDUE MPQ 23 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 N CG C HA1 CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA1 1 CA CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HXT 1 OXT END HET MPQ 23 HETSYN MPQ METHYLAMINO-PHENYL-ACETIC ACID HETNAM MPQ N-METHYL-ALPHA-PHENYL-GLYCINE FORMUL MPQ C9 H11 N1 O2 RESIDUE MPR 11 CONECT C1 3 O C2 H1 CONECT O 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 S3 H31 H32 CONECT S3 2 C3 HS3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HS3 1 S3 END HET MPR 11 HETNAM MPR 2-MERCAPTO-PROPION ALDEHYDE FORMUL MPR C3 H6 O1 S1 RESIDUE MPS 9 CONECT CM 4 P HM1 HM2 HM3 CONECT P 4 CM O1 O2 H CONECT O1 1 P CONECT O2 2 P HO2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H 1 P xxCONECT HO2 1 O2 END HET MPS 9 HETNAM MPS METHYLPHOSPHINIC ACID FORMUL MPS C1 H5 O2 P1 RESIDUE MPT 12 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET MPT 12 HETNAM MPT BETA-MERCAPTOPROPIONIC ACID FORMUL MPT C3 H6 O2 S1 RESIDUE MPU 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 O11 C10 CONECT O11 1 C1 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET MPU 29 HETSYN MPU 2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H HETSYN 2 MPU )-ONE HETNAM MPU D-MONAPTERIN FORMUL MPU C9 H11 N5 O4 RESIDUE MPV 21 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N3 N12 CONECT N3 3 C2 N4 C11 CONECT N4 2 N3 C5 CONECT C5 3 C1 N4 C6 CONECT C6 3 C5 S7 C10 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT C11 4 N3 H11 H11A H11B CONECT N12 3 C2 HN12 HN1A CONECT H1 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN12 1 N12 CONECT HN1A 1 N12 END HET MPV 21 HETNAM MPV 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine FORMUL MPV C8 H9 N3 S1 RESIDUE MPW 33 CONECT O 2 C11 C12 CONECT C1 3 C2 N4 C5 CONECT N1 2 C4 C5 CONECT C2 3 C1 C3 H2 CONECT N2 3 C5 C6 HN2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C8 C9 CONECT C4 3 N1 C3 H4 CONECT N4 2 C1 C6 CONECT C5 3 C1 N1 N2 CONECT C6 3 N2 N4 C14 CONECT C7 4 C8 C14 H7 H7A CONECT C8 3 N3 C7 C13 CONECT C9 3 N3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 O C10 C13 CONECT C12 4 O H12 H12A H12B CONECT C13 3 C8 C11 H13 CONECT C14 4 C6 C7 H14 H14A CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET MPW 33 HETNAM MPW 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyr HETNAM 2 MPW idine FORMUL MPW C14 H14 N4 O1 RESIDUE MPX 40 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C16 H10 CONECT C16 3 N10 S25 N17 CONECT S25 1 C16 CONECT N17 3 C16 N18 H17 CONECT N18 3 N17 C23 C19 CONECT C23 4 N18 C22 H231 H232 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C22 C24 C20 CONECT C24 4 N21 H241 H242 H243 CONECT C20 4 N21 C19 H201 H202 CONECT C19 4 N18 C20 H191 H192 CONECT S7 4 C1 N15 O14 O13 CONECT N15 3 S7 H151 H152 CONECT O14 1 S7 CONECT O13 1 S7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 N10 CONECT H17 1 N17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 N15 CONECT H152 1 N15 END HET MPX 40 HETNAM MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO) HETNAM 2 MPX BENZENESULFONAMIDE FORMUL MPX C12 H19 N5 O2 S2 RESIDUE MPY 68 CONECT N1 3 C15 C16 C25 CONECT N2 2 N4 C13 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 2 C3 C6 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 3 N1 C13 H16 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 N30 CONECT O26 1 C25 CONECT C27 3 C28 C29 N30 CONECT C28 3 C27 C31 C32 CONECT C29 3 C27 C33 C34 CONECT N30 3 C25 C27 H30 CONECT C31 3 C28 C35 H31 CONECT C32 4 C28 C36 H321 H322 CONECT C33 3 C29 C35 H33 CONECT C34 4 C29 C37 H341 H342 CONECT C35 3 C31 C33 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C34 H371 H372 H373 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H30 1 N30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET MPY 68 HETNAM MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-Y HETNAM 2 MPY L)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMID HETNAM 3 MPY E FORMUL MPY C28 H31 N7 O2 RESIDUE MPZ 65 CONECT O16 1 C15 CONECT C15 3 O16 C14 N17 CONECT C14 3 C15 C13 C11 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C09 H12 CONECT C11 3 C14 C10 H11 CONECT C10 3 C11 C09 H10 CONECT C09 3 C12 C10 C08 CONECT C08 4 C09 N07 H081 H082 CONECT N07 3 C08 C06 C04 CONECT C06 4 N07 C05 H061 H062 CONECT C05 4 C06 NP2 H051 H052 CONECT C04 4 N07 C03 H041 H042 CONECT C03 4 C04 NP2 H031 H032 CONECT NP2 3 C05 C03 C01 CONECT C01 4 NP2 H011 H012 H013 CONECT N17 3 C15 C18 H17 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C22 N24 CONECT C22 3 C18 C23 H22 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 N26 N29 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 N29 C31 CONECT N29 2 C25 C30 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C36 3 C32 C35 H36 CONECT C35 3 C36 N34 H35 CONECT N34 2 C35 C33 CONECT C33 3 C31 N34 H33 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 N24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H33 1 C33 END HET MPZ 65 HETSYN MPZ 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINY HETSYN 2 MPZ L)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE HETNAM MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-Y HETNAM 2 MPZ LPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE FORMUL MPZ C28 H29 N7 O1 RESIDUE MQ0 48 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N6 C10 CONECT N6 2 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 C9 C20 CONECT C9 3 C8 C10 N11 CONECT C10 3 C1 C5 C9 CONECT N11 2 C9 C12 CONECT C12 3 N11 C13 HC12 CONECT C13 3 C12 C15 HC13 CONECT C16 3 C15 C17 C22 CONECT C15 3 C13 C16 C23 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C18 C21 HC19 CONECT C20 4 C8 N19 H201 H202 CONECT N19 3 C20 HN91 HN92 CONECT C21 3 C19 C22 HC21 CONECT C22 3 C16 C21 HC22 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C25 C27 HC26 CONECT C27 3 C26 C28 HC27 CONECT C28 3 C23 C27 HC28 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN91 1 N19 CONECT HN92 1 N19 CONECT HC21 1 C21 CONECT HC22 1 C22 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 CONECT HC28 1 C28 END HET MQ0 48 HETSYN MQ0 CYANOCINNOLINE HETNAM MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE) HETNAM 2 MQ0 -AMINE FORMUL MQ0 C24 H20 N4 RESIDUE MQ1 35 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H71 H72 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 O20 CONECT N14 3 C5 H141 H142 CONECT O20 2 C13 C22 CONECT C22 3 O20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O32 2 C25 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET MQ1 35 HETNAM MQ1 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE FORMUL MQ1 C15 H14 N4 O2 RESIDUE MQ7 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET MQ7 112 HETNAM MQ7 MENAQUINONE-7 FORMUL MQ7 C46 H64 O2 RESIDUE MQ8 125 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 C46 H441 H442 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 3 C46 C48 H471 CONECT C48 3 C47 C49 C50 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET MQ8 125 HETSYN MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONT HETSYN 2 MQ8 A-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE HETNAM MQ8 MENAQUINONE 8 FORMUL MQ8 C51 H72 O2 RESIDUE MQ9 138 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C4 3 C5 O4 C3 CONECT O4 1 C4 CONECT C3 3 C4 C2 C3A CONECT C2 3 C3 C1 C3D CONECT C1 3 C2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C5 C1 C7 CONECT C3A 3 C3 C3B H3A CONECT C3B 3 C3A C3C H3B CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C2 C3C H3D CONECT C7 4 C6 C8 H72 H71 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H103 H102 H101 CONECT C11 4 C9 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H153 H152 H151 CONECT C16 4 C14 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H203 H202 H201 CONECT C21 4 C19 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H253 H252 H251 CONECT C26 4 C24 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H303 H302 H301 CONECT C31 4 C29 C32 H312 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H353 H352 H351 CONECT C36 4 C34 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H403 H402 H401 CONECT C41 4 C39 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H453 H452 H451 CONECT C46 4 C44 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H503 H502 H501 CONECT C51 4 C49 H513 H512 H511 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H38 1 C38 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H453 1 C45 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H503 1 C50 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H513 1 C51 CONECT H512 1 C51 CONECT H511 1 C51 END HET MQ9 138 HETNAM MQ9 MENAQUINONE-9 FORMUL MQ9 C56 H80 O2 RESIDUE MQA 44 CONECT C1 4 C2 C9A N2 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N4 H3 H3A CONECT C5 3 C6 O5 C4A CONECT C6 3 C5 C7 CM6 CONECT C7 3 C6 C8 O7 CONECT C8 3 C7 O8 C8A CONECT C9 4 C10 C8A C9A H9 CONECT C10 4 C9 O10 H10 H10A CONECT C11 3 O10 O11 N12 CONECT O5 1 C5 CONECT CM6 4 C6 HM6 HM6A HM6B CONECT O7 2 C7 C24 CONECT C24 4 O7 H24 H24A H24B CONECT O8 1 C8 CONECT C4A 3 C5 C8A N4 CONECT C8A 3 C8 C9 C4A CONECT N4 3 C3 C4A C9A CONECT C9A 4 C1 C9 N4 O24 CONECT O24 2 C9A C25 CONECT C25 4 O24 H25 H25A H25B CONECT N2 3 C1 C2 HN2 CONECT O10 2 C10 C11 CONECT O11 1 C11 CONECT N12 3 C11 HN12 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HM6 1 CM6 CONECT HM6A 1 CM6 CONECT HM6B 1 CM6 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN2 1 N2 CONECT HN12 1 N12 CONECT HN1A 1 N12 END HET MQA 44 HETSYN MQA Mitomycin A HETNAM MQA [(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1 HETNAM 2 MQA a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2- HETNAM 3 MQA a]indol-8-yl]methyl carbamate FORMUL MQA C16 H19 N3 O6 RESIDUE MQD 23 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 O6 HMC1 HMC2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT O6 2 CM H6 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 O2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6 1 O6 END HET MQD 23 HETNAM MQD 2-METHYLPENTANE-1,2,4-TRIOL FORMUL MQD C6 H14 O3 RESIDUE MQI 23 CONECT S 4 O1 O2 C8 HS1 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 N H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H101 H102 H103 CONECT N 2 C1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HS1 1 S END HET MQI 23 HETNAM MQI 8-HYDROSULFONYL-2-METHYLQUINOLINE FORMUL MQI C10 H9 N1 O2 S1 RESIDUE MQN 22 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 3 CAA NAH CAC CONECT NAH 2 CAI CAL CONECT CAL 3 NAH CAF CAK CONECT CAF 3 CAL CAD H4 CONECT CAD 3 CAF CAJ H5 CONECT CAJ 3 CAD NAB CAG CONECT NAB 3 CAJ H6 H7 CONECT CAG 3 CAJ CAK H8 CONECT CAK 3 CAL CAG CAE CONECT CAE 3 CAK CAC H9 CONECT CAC 3 CAI CAE H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAF CONECT H5 1 CAD CONECT H6 1 NAB CONECT H7 1 NAB CONECT H8 1 CAG CONECT H9 1 CAE CONECT H10 1 CAC END HET MQN 22 HETNAM MQN 2-methylquinolin-6-amine FORMUL MQN C10 H10 N2 RESIDUE MQQ 83 CONECT N3 3 C2 C4 C11 CONECT O6 2 C3 C5 CONECT C2 4 N3 C3 H21A H22 CONECT C3 4 O6 C2 H31A H32 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 O6 C4 H51A H52 CONECT C11 3 N3 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 CA HN1 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE O2 O3 CONECT CE 3 SD CD1 CD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT O2 1 SD CONECT O3 1 SD CONECT CD1 3 CE CX1 HD1 CONECT CD2 3 CE CX2 HD2 CONECT CX1 3 CD1 CZ HX1 CONECT CX2 3 CD2 CZ HX2 CONECT CZ 3 CX1 CX2 HZ CONECT CM 4 CT S1 HM1 HM2 CONECT N2 3 C CA1 HN2 CONECT CA1 4 N2 CB3 CT HA1 CONECT CB3 4 CA1 CB2 HB31 HB32 CONECT CG1 3 CDB CDC CB2 CONECT CDB 3 CG1 CE1 HCD1 CONECT CDC 3 CG1 CE2 HCD2 CONECT CE1 3 CDB CZ1 HE1 CONECT CE2 3 CDC CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CB2 4 CB3 CG1 HB21 HB22 CONECT CT 4 CM CA1 HT1 HT2 CONECT C1 3 C21 C6 H1 CONECT C21 3 C1 C31 H21 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 S1 CONECT C51 3 C41 C6 H51 CONECT C6 3 C1 C51 H6 CONECT S1 4 CM C41 O11 O21 CONECT O11 1 S1 CONECT O21 1 S1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HX1 1 CX1 CONECT HX2 1 CX2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N2 CONECT HA1 1 CA1 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HCD1 1 CDB CONECT HCD2 1 CDC CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT H1 1 C1 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H51 1 C51 CONECT H6 1 C6 END HET MQQ 83 HETNAM MQQ N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]P HETNAM 2 MQQ ROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLI HETNAM 3 MQQ NE-4-CARBOXAMIDE FORMUL MQQ C32 H39 N3 O7 S2 RESIDUE MQR 36 CONECT O1 1 C9 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 H3 CONECT C5 3 C1 C6 N2 CONECT C6 3 C4 C5 N1 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 H4 CONECT C8 3 C7 N2 H5 CONECT N2 2 C5 C8 CONECT C9 3 O1 C2 N3 CONECT C10 4 C11 C14 H6 H7 CONECT C11 4 C10 N3 H8 H9 CONECT N3 3 C9 C11 C12 CONECT C12 4 N3 C13 H10 H11 CONECT C13 4 C12 C14 C15 H12 CONECT C14 4 C10 C13 H13 H14 CONECT C15 4 C13 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 END HET MQR 36 HETNAM MQR [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone FORMUL MQR C15 H17 N3 O1 RESIDUE MQS 36 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 H3 CONECT C5 3 C1 C6 N2 CONECT C6 3 C4 C5 N1 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 H4 CONECT C8 3 C7 N2 H5 CONECT N2 2 C5 C8 CONECT C9 3 C2 N3 O1 CONECT C10 4 C11 C14 H6 H7 CONECT C11 4 C10 N3 H8 H9 CONECT N3 3 C9 C11 C12 CONECT C12 4 N3 C13 H10 H11 CONECT C13 4 C12 C14 C15 H12 CONECT C14 4 C10 C13 H13 H14 CONECT O1 1 C9 CONECT C15 4 C13 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 END HET MQS 36 HETNAM MQS [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone FORMUL MQS C15 H17 N3 O1 RESIDUE MQT 47 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAS CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CAN CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CAB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 1 CAB CONECT CAB 3 O3 OAA CAC CONECT CAC 3 CAB CAD CAI CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAH CONECT CAG 4 CAF HAG HAGA HAGB CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAC CAH HAI CONECT CAN 3 O2 OAO CAP CONECT OAO 1 CAN CONECT CAP 4 CAN HAP HAPA HAPB CONECT CAS 4 O1 HAS HASA HASB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS END HET MQT 47 HETSYN MQT methyl 2-O-acetyl-3-O-4-toluoyl-beta-D-talopyranoside HETNAM MQT methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyra HETNAM 2 MQT noside FORMUL MQT C17 H22 O8 RESIDUE MQU 41 CONECT C1 4 C2 C5 N24 H1 CONECT C2 4 C1 O8 H21 H22 CONECT O8 2 C2 C14 CONECT C14 4 O8 H141 H142 H143 CONECT C5 4 C1 O11 H51 H52 CONECT O11 2 C5 C18 CONECT C18 4 O11 H181 H182 H183 CONECT N22 2 C27 C28 CONECT N23 2 C28 C29 CONECT N24 3 C1 C33 C34 CONECT N25 3 C28 H251 H252 CONECT N26 3 C29 H261 H262 CONECT C27 3 N22 C30 C36 CONECT C28 3 N22 N23 N25 CONECT C29 3 N23 N26 C30 CONECT C30 3 C27 C29 C31 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 C33 H32 CONECT C33 3 N24 C32 H33 CONECT C34 3 N24 C31 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C27 C35 H36 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET MQU 41 HETNAM MQU 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] HETNAM 2 MQU QUINAZOLINE-1,3-DIAMINE FORMUL MQU C15 H19 N5 O2 RESIDUE MQY 48 CONECT N1 3 C2 C3 C4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 N7 O8 CONECT C4 3 N1 C9 O10 CONECT C5 3 C2 C11 H5 CONECT C6 3 C2 C12 H6 CONECT N7 3 C3 C9 C13 CONECT O8 1 C3 CONECT C9 4 C4 N7 C14 H9 CONECT O10 1 C4 CONECT C11 3 C5 C15 H11 CONECT C12 3 C6 C15 H12 CONECT C13 4 N7 C16 H13 H13A CONECT C14 4 C9 H14 H14A H14B CONECT C15 3 C11 C12 S17 CONECT C16 3 C13 C18 C19 CONECT S17 4 C15 C20 O21 O22 CONECT C18 3 C16 C23 C24 CONECT C19 3 C16 C25 H19 CONECT C20 4 S17 F26 F27 F28 CONECT O21 1 S17 CONECT O22 1 S17 CONECT C23 3 C18 N29 C30 CONECT C24 3 C18 C31 H24 CONECT C25 3 C19 N29 H25 CONECT F26 1 C20 CONECT F27 1 C20 CONECT F28 1 C20 CONECT N29 2 C23 C25 CONECT C30 3 C23 C32 H30 CONECT C31 3 C24 C32 H31 CONECT C32 3 C30 C31 H32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET MQY 48 HETNAM MQY (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluorom HETNAM 2 MQY ethyl)sulfonyl]phenyl}imidazolidine-2,4-dione FORMUL MQY C21 H16 F3 N3 O4 S1 RESIDUE MR0 84 CONECT N1 3 C8 C15 HN1 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C H5 CONECT C6 3 C O N CONECT C7 3 C2 N7A O7B CONECT C8 3 N1 C4 O1 CONECT C10 4 C13 N H101 H102 CONECT C13 4 C10 C14 H131 H132 CONECT C15 4 N1 C17 C16 H15 CONECT C17 4 C15 C28 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 O3 CONECT C26 3 C27 C31 F26 CONECT C28 3 C17 C27 C29 CONECT C 3 C5 C6 C1 CONECT C1 3 C C2 H1 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H3 CONECT O 1 C6 CONECT N 3 C6 C10 C9 CONECT C9 4 N C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT O1 1 C8 CONECT C16 4 C15 C18 O2 H16 CONECT C18 4 C16 N2 H181 H182 CONECT N2 3 C18 C19 HN2 CONECT C19 4 C20 N2 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT O3 2 C24 CO CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F30 CONECT C31 3 C26 C30 H31 CONECT O2 2 C16 HO2 CONECT CO 4 O3 HO1 HO2A HO3 CONECT N7A 3 C7 H7A1 H7A2 CONECT O7B 1 C7 CONECT F30 1 C30 CONECT F26 1 C26 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HO2 1 O2 CONECT HO1 1 CO CONECT HO2A 1 CO CONECT HO3 1 CO CONECT H7A1 1 N7A CONECT H7A2 1 N7A END HET MR0 84 HETNAM MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-ME HETNAM 2 MR0 THOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3 HETNAM 3 MR0 ,5-TRICARBOXAMIDE FORMUL MR0 C33 H40 F2 N4 O5 RESIDUE MR1 20 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 C30 CONECT C30 4 C31 N H301 H302 CONECT N 3 C30 HN1 HN2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N CONECT HN2 1 N END HET MR1 20 HETNAM MR1 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE FORMUL MR1 C8 H9 N1 O2 RESIDUE MR2 46 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N1 3 C7 O5 O6 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O3 2 C16 HO3 CONECT O4 2 C22 HO4 CONECT O5 1 N1 CONECT O6 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET MR2 46 HETSYN MR2 MR20 HETNAM MR2 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE FORMUL MR2 C24 H15 N1 O6 RESIDUE MR3 13 CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT NAF 3 CAA CAD CAE CONECT CAD 3 NAF CAB HAD CONECT CAB 3 CAD CAC HAB CONECT CAC 3 CAB CAE HAC CONECT CAE 3 NAF CAC HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE END HET MR3 13 HETNAM MR3 1-METHYL-1H-PYRROLE FORMUL MR3 C5 H7 N1 RESIDUE MR4 31 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 3 CAA CAH CAO CONECT CAH 3 CAL CAN HAH CONECT CAO 3 CAL OAC CAM CONECT OAC 2 CAO HOAC CONECT CAM 3 CAO CAB CAI CONECT CAB 4 CAM HAB1 HAB2 HAB3 CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAH CAI CAP CONECT CAP 3 CAN OAK NAJ CONECT OAK 2 CAP CAR CONECT CAR 3 OAK CAG CAQ CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAQ HAF CONECT CAQ 3 CAR CAF NAJ CONECT NAJ 2 CAP CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET MR4 31 HETNAM MR4 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL FORMUL MR4 C15 H13 N1 O2 RESIDUE MR5 25 CONECT CAH 3 CAL CAN HAH CONECT CAL 3 CAH BR1 CAO CONECT BR1 1 CAL CONECT CAO 3 CAL OAA CAM CONECT OAA 2 CAO HOAA CONECT CAM 3 CAO BR2 CAI CONECT BR2 1 CAM CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAH CAI CAP CONECT CAP 3 CAN OAK NAJ CONECT OAK 2 CAP CAR CONECT CAR 3 OAK CAG CAQ CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAQ HAF CONECT CAQ 3 CAR CAF NAJ CONECT NAJ 2 CAP CAQ CONECT HAH 1 CAH CONECT HOAA 1 OAA CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET MR5 25 HETSYN MR5 2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE HETNAM MR5 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL FORMUL MR5 C13 H7 Br2 N1 O2 RESIDUE MR6 30 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 3 CAA CAH CAG CONECT CAH 3 CAL CAN HAH CONECT CAG 3 CAL CAM HAG CONECT CAM 3 CAG CAB CAI CONECT CAB 4 CAM HAB1 HAB2 HAB3 CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAH CAI CAO CONECT CAO 3 CAN OAK NAJ CONECT OAK 2 CAO CAQ CONECT CAQ 3 OAK CAF CAP CONECT CAF 3 CAQ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAP HAE CONECT CAP 3 CAQ CAE NAJ CONECT NAJ 2 CAO CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET MR6 30 HETNAM MR6 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE FORMUL MR6 C15 H13 N1 O1 RESIDUE MR8 147 CONECT O1 2 C1 C33 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 N1 H8 H9 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C42 H10 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H13 H14 CONECT C13 4 C12 O5 C14 H15 CONECT O5 2 C9 C13 CONECT O6 2 C9 H16 CONECT C42 4 C10 H17 H18 H19 CONECT C14 4 C13 C15 H20 H21 CONECT C15 4 C14 O7 C16 H22 CONECT O7 2 C15 C49 CONECT C49 4 O7 H23 H24 H25 CONECT C16 3 C15 C43 C17 CONECT C43 4 C16 H26 H27 H28 CONECT C17 3 C16 C18 H29 CONECT C18 3 C17 C19 H30 CONECT C19 3 C18 C20 H31 CONECT C20 3 C19 C21 H32 CONECT C21 3 C20 C22 H33 CONECT C22 4 C21 C44 C23 H34 CONECT C44 4 C22 H35 H36 H37 CONECT C23 4 C22 C24 H38 H39 CONECT C24 4 C23 C45 C25 H40 CONECT C45 4 C24 H41 H42 H43 CONECT C25 3 C24 O8 C26 CONECT O8 1 C25 CONECT C26 4 C25 O9 C27 H44 CONECT O9 2 C26 C50 CONECT C50 4 O9 H45 H46 H47 CONECT C27 4 C26 O10 C28 H48 CONECT O10 2 C27 C53 CONECT C53 4 O10 H49 H50 H51 CONECT C28 3 C27 C46 C29 CONECT C46 4 C28 H52 H53 H54 CONECT C29 3 C28 C30 H55 CONECT C30 4 C29 C47 C31 H56 CONECT C47 4 C30 H57 H58 H59 CONECT C31 3 C30 O11 C32 CONECT O11 1 C31 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 O1 C32 C34 H62 CONECT C34 4 C33 C48 C35 H63 CONECT C48 4 C34 H64 H65 H66 CONECT C35 4 C34 C36 H67 H68 CONECT C36 4 C35 C37 C41 H69 CONECT C37 4 C36 C38 H70 H71 CONECT C38 4 C37 O12 C39 H72 CONECT O12 2 C38 C51 CONECT C51 4 O12 H73 H74 H75 CONECT C39 4 C38 O13 C40 H76 CONECT O13 2 C39 H77 CONECT C40 4 C39 C41 H78 H79 CONECT C41 4 C36 C40 H80 H81 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 O6 CONECT H17 1 C42 CONECT H18 1 C42 CONECT H19 1 C42 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C49 CONECT H26 1 C43 CONECT H27 1 C43 CONECT H28 1 C43 CONECT H29 1 C17 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C44 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C24 CONECT H41 1 C45 CONECT H42 1 C45 CONECT H43 1 C45 CONECT H44 1 C26 CONECT H45 1 C50 CONECT H46 1 C50 CONECT H47 1 C50 CONECT H48 1 C27 CONECT H49 1 C53 CONECT H50 1 C53 CONECT H51 1 C53 CONECT H52 1 C46 CONECT H53 1 C46 CONECT H54 1 C46 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C47 CONECT H58 1 C47 CONECT H59 1 C47 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C34 CONECT H64 1 C48 CONECT H65 1 C48 CONECT H66 1 C48 CONECT H67 1 C35 CONECT H68 1 C35 CONECT H69 1 C36 CONECT H70 1 C37 CONECT H71 1 C37 CONECT H72 1 C38 CONECT H73 1 C51 CONECT H74 1 C51 CONECT H75 1 C51 CONECT H76 1 C39 CONECT H77 1 O13 CONECT H78 1 C40 CONECT H79 1 C40 CONECT H80 1 C41 CONECT H81 1 C41 END HET MR8 147 HETSYN MR8 (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34 HETSYN 2 MR8 aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methox HETSYN 3 MR8 ycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,2 HETSYN 4 MR8 0,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,3 HETSYN 5 MR8 3,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4] HETSYN 6 MR8 oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-penton HETSYN 7 MR8 e 28-O-Methylrapamycin HETNAM MR8 28-O-Methylrapamycin FORMUL MR8 C52 H81 N1 O13 RESIDUE MR9 68 CONECT C26 4 C27 N6 H261 H262 CONECT C27 4 C26 O3 H271 H272 CONECT O3 2 C27 C28 CONECT C28 4 O3 C29 H281 H282 CONECT C29 4 C28 N6 H291 H292 CONECT N6 3 C26 C29 C20 CONECT C20 3 N6 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C25 C24 CONECT C25 4 C23 F2 F3 F1 CONECT F2 1 C25 CONECT F3 1 C25 CONECT F1 1 C25 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N4 CONECT N4 3 C19 C17 HN4 CONECT C17 3 N4 O2 C12 CONECT O2 1 C17 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C10 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C15 O1 CONECT O1 2 C10 C9 CONECT C9 3 O1 N3 C5 CONECT N3 2 C9 C8 CONECT C8 3 N3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C9 C6 C2 CONECT C2 3 C5 N1 C3 CONECT N1 2 C2 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C1 CONECT C1 3 N1 N2 N5 CONECT N5 3 C1 C18 HN5 CONECT C18 4 N5 H181 H182 H183 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET MR9 68 HETNAM MR9 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2 HETNAM 2 MR9 -YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL] HETNAM 3 MR9 BENZAMIDE FORMUL MR9 C29 H27 F3 N6 O3 RESIDUE MRA 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F3 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 H8 CONECT N1 3 C3 C9 HN1 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 F2 CONECT C14 3 C9 C13 F1 CONECT F1 1 C14 CONECT F2 1 C13 CONECT C15 3 C10 O1 N2 CONECT O1 1 C15 CONECT N2 3 C15 O2 HN2 CONECT O2 2 N2 C16 CONECT C16 4 O2 C17 H161 H162 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 HO3 CONECT F3 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET MRA 38 HETNAM MRA 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-H HETNAM 2 MRA YDROXYETHOXY)BENZAMIDE FORMUL MRA C17 H13 F3 N2 O3 RESIDUE MRC 79 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O10 H11 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C3 H151 H152 H153 CONECT C16 4 C8 O5 H161 H162 CONECT C1' 3 O1P O1Q C2' CONECT O1P 2 C1' HOP1 CONECT O1Q 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' O1A H9'1 H9'2 CONECT O1A 2 C1 C9' CONECT O1B 1 C1 CONECT O5 2 C5 C16 CONECT O7 2 C7 HO7 CONECT O6 2 C6 HO6 CONECT O10 2 C10 C11 CONECT C17 4 C12 H171 H172 H173 CONECT O13 2 C13 HO13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HOP1 1 O1P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HO13 1 O13 END HET MRC 79 HETSYN MRC PSEUDOMONIC ACID HETNAM MRC MUPIROCIN FORMUL MRC C26 H44 O9 RESIDUE MRD 22 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 HMC1 HMC2 HMC3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 O2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 END HET MRD 22 HETNAM MRD (4R)-2-METHYLPENTANE-2,4-DIOL FORMUL MRD C6 H14 O2 RESIDUE MRE 35 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N10 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 OXT O CONECT CHX 4 N10 HHX1 HHX2 HHX3 CONECT CHZ 4 N10 HHZ1 HHZ2 HHZ3 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT OXT 2 C HXT CONECT O 1 C CONECT N10 3 C4' CHX CHZ CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT HXT 1 OXT CONECT HHX1 1 CHX CONECT HHX2 1 CHX CONECT HHX3 1 CHX CONECT HHZ1 1 CHZ CONECT HHZ2 1 CHZ CONECT HHZ3 1 CHZ END HET MRE 35 HETSYN MRE METHYL RED HETNAM MRE 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID FORMUL MRE C15 H15 N3 O2 RESIDUE MRG 47 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 S24 H231 H232 CONECT S24 2 C23 H24 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 S24 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET MRG 47 HETNAM MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHAT HETNAM 2 MRG E FORMUL MRG C13 H20 N5 O7 P1 S1 RESIDUE MRK 35 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 S1 N4 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C10 CONECT O8 1 C7 CONECT C9 3 C10 C15 N23 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 F14 C15 CONECT F14 1 C13 CONECT C15 3 C9 C13 H15 CONECT S16 2 C12 C18 CONECT N17 3 C18 C21 C22 CONECT C18 3 S16 N17 N19 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 N17 C20 H21 CONECT C22 4 N17 H221 H222 H223 CONECT N23 3 C9 H231 H232 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 END HET MRK 35 HETNAM MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL HETNAM 2 MRK ]-N-(1,3-THIAZOL-2-YL)BENZAMIDE FORMUL MRK C14 H12 F1 N5 O1 S2 RESIDUE MRM 22 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HXT 1 OXT END HET MRM 22 HETNAM MRM 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID FORMUL MRM C6 H12 N2 O2 RESIDUE MRN 39 CONECT N 3 C8 C9 HN CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O1 C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O2 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET MRN 39 HETSYN MRN 2-Methyl-N-(3-isopropoxy-phenyl)-benzamide HETNAM MRN 2-methyl-N-[3-(1-methylethoxy)phenyl]benzamide FORMUL MRN C17 H19 N1 O2 RESIDUE MRO 31 CONECT OAA 1 CAN CONECT CAN 3 OAA OAD CAQ CONECT OAD 2 CAN H1 CONECT CAQ 3 CAN NAL CAP CONECT NAL 3 CAQ CAR H13 CONECT CAR 3 NAL OAB NAM CONECT OAB 1 CAR CONECT NAM 3 CAR CAS H2 CONECT CAS 3 NAM OAC CAP CONECT OAC 1 CAS CONECT CAP 3 CAQ CAS CAK CONECT CAK 4 CAP CAJ H4 H5 CONECT CAJ 4 CAK CAO H6 H7 CONECT CAO 3 CAJ CAH CAI CONECT CAH 3 CAO CAF H8 CONECT CAF 3 CAH CAE H9 CONECT CAE 3 CAF CAG H10 CONECT CAG 3 CAE CAI H11 CONECT CAI 3 CAO CAG H12 CONECT H1 1 OAD CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAF CONECT H10 1 CAE CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 NAL END HET MRO 31 HETNAM MRO 2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidin HETNAM 2 MRO e-4-carboxylic acid FORMUL MRO C13 H12 N2 O4 RESIDUE MRP 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 O3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C7 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET MRP 26 HETNAM MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE FORMUL MRP C7 H14 O5 RESIDUE MRR 128 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O8A O9A O3B CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H3 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H201 H202 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H181 H182 H183 CONECT CEP 4 CBP H191 H192 H193 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H171 H172 CONECT C6P 4 C7P C5P H161 H162 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H11 H12 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 xxCONECT HO7 1 O7A xxCONECT HO9 1 O9A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO2 1 O2A xxCONECT HO5 1 O5A CONECT H201 1 CCP CONECT H202 1 CCP CONECT H181 1 CDP CONECT H182 1 CDP CONECT H183 1 CDP CONECT H191 1 CEP CONECT H192 1 CEP CONECT H193 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H171 1 C7P CONECT H172 1 C7P CONECT H161 1 C6P CONECT H162 1 C6P CONECT HN4 1 N4P CONECT H11 1 C3P CONECT H12 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MRR 128 HETSYN MRR [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRAD HETSYN 2 MRR ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO HETSYN 3 MRR XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY HETSYN 4 MRR -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO HETSYN 5 MRR NIC ACID HETNAM MRR (R)-2-METHYLMYRISTOYL-COENZYME A FORMUL MRR C36 H64 N7 O17 P3 S1 RESIDUE MRS 128 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O8A O9A O3B CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H3 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H201 H202 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H181 H182 H183 CONECT CEP 4 CBP H191 H192 H193 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H171 H172 CONECT C6P 4 C7P C5P H161 H162 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H11 H12 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 xxCONECT HO7 1 O7A xxCONECT HO9 1 O9A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO2 1 O2A xxCONECT HO5 1 O5A CONECT H201 1 CCP CONECT H202 1 CCP CONECT H181 1 CDP CONECT H182 1 CDP CONECT H183 1 CDP CONECT H191 1 CEP CONECT H192 1 CEP CONECT H193 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H171 1 C7P CONECT H172 1 C7P CONECT H161 1 C6P CONECT H162 1 C6P CONECT HN4 1 N4P CONECT H11 1 C3P CONECT H12 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MRS 128 HETSYN MRS [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRAD HETSYN 2 MRS ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO HETSYN 3 MRS XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY HETSYN 4 MRS -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO HETSYN 5 MRS NIC ACID HETNAM MRS (S)-2-METHYLMYRISTOYL-COENZYME A FORMUL MRS C36 H64 N7 O17 P3 S1 RESIDUE MRT 141 CONECT O1 1 C17 CONECT O2 2 C3 C17 CONECT C3 4 O2 C4 H3 H3A CONECT C4 4 C3 C5 C9 H4 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C16 H8 CONECT C9 3 C4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C5 C14 C16 CONECT C16 3 C8 C15 H16 CONECT C17 3 O1 O2 N28 CONECT C18 4 C19 N37 H18 H18A CONECT C19 3 C18 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 N28 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C17 C21 C29 CONECT C29 4 N28 H29 H29A H29B CONECT O30 1 C31 CONECT C31 3 O30 C32 N38 CONECT C32 4 C31 C33 N37 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT N37 3 C18 C32 HN37 CONECT N38 3 C31 C39 HN38 CONECT C39 4 N38 C40 C44 H39 CONECT C40 4 C39 C41 H40 H40A CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 HO42 CONECT O43 1 C41 CONECT C44 3 C39 O45 N46 CONECT O45 1 C44 CONECT N46 3 C44 C47 HN46 CONECT C47 4 N46 C48 C54 H47 CONECT C48 4 C47 C49 C53 H48 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C48 C52 H53 H53A CONECT C54 3 C47 O55 N56 CONECT O55 1 C54 CONECT N56 3 C54 C57 HN56 CONECT C57 4 N56 C58 C62 H57 CONECT C58 4 C57 C59 H58 H58A CONECT C59 3 C58 O60 O61 CONECT O60 2 C59 HO60 CONECT O61 1 C59 CONECT C62 3 C57 O63 N64 CONECT O63 1 C62 CONECT N64 3 C62 C65 HN64 CONECT C65 4 N64 C66 C69 H65 CONECT C66 3 C65 O67 O68 CONECT O67 1 C66 CONECT O68 2 C66 HO68 CONECT C69 4 C65 C70 H69 H69A CONECT C70 3 C69 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HN37 1 N37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HO42 1 O42 CONECT HN46 1 N46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HN56 1 N56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT HO60 1 O60 CONECT HN64 1 N64 CONECT H65 1 C65 CONECT HO68 1 O68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H71 1 C71 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 END HET MRT 141 HETNAM MRT (5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymeth HETNAM 2 MRT yl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-met HETNAM 3 MRT hylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,1 HETNAM 4 MRT 1,14,17,20-hexaazadocosan-22-oic acid FORMUL MRT C56 H66 N6 O13 RESIDUE MRU 28 CONECT O3P 1 P1 CONECT P1 4 O3P O1P O2P O1 CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C5 C6 CONECT C6 4 S1 H61 H62 H63 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MRU 28 HETNAM MRU 5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE FORMUL MRU C6 H13 O7 P1 S1 RESIDUE MRV 78 CONECT F1 1 C18 CONECT O1 1 C16 CONECT C1 4 N1 C5 C6 H1 CONECT N1 3 C1 C4 C7 CONECT C10 4 C12 N2 H2 H3 CONECT C11 4 C19 C20 C4 H4 CONECT C12 4 C10 C13 H5 H6 CONECT C13 4 C12 C15 N5 H7 CONECT C14 4 C7 H8 H9 H10 CONECT C15 3 C13 C25 C26 CONECT C16 3 O1 C17 N5 CONECT C17 4 C16 C21 C22 H11 CONECT C18 4 F1 F2 C23 C24 CONECT C19 4 C11 H12 H13 H14 CONECT F2 1 C18 CONECT N2 3 C10 C2 C3 CONECT C2 4 N2 C5 C8 H16 CONECT C20 4 C11 H17 H18 H19 CONECT C21 4 C17 C23 H20 H21 CONECT C22 4 C17 C24 H22 H23 CONECT C23 4 C18 C21 H24 H25 CONECT C24 4 C18 C22 H26 H27 CONECT C25 3 C15 C27 H28 CONECT C26 3 C15 C28 H29 CONECT C27 3 C25 C29 H30 CONECT C28 3 C26 C29 H31 CONECT C29 3 C27 C28 H32 CONECT C3 4 N2 C6 C9 H33 CONECT N3 2 C4 N4 CONECT C4 3 N1 C11 N3 CONECT N4 2 N3 C7 CONECT N5 3 C13 C16 H34 CONECT C5 4 C1 C2 H35 H36 CONECT C6 4 C1 C3 H37 H38 CONECT C7 3 N1 C14 N4 CONECT C8 4 C2 C9 H39 H40 CONECT C9 4 C3 C8 H41 H42 CONECT H1 1 C1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C2 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C3 CONECT H34 1 N5 CONECT H35 1 C5 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C6 CONECT H39 1 C8 CONECT H40 1 C8 CONECT H41 1 C9 CONECT H42 1 C9 END HET MRV 78 HETNAM MRV 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2 HETNAM 2 MRV -yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl HETNAM 3 MRV }-1-phenylpropyl]cyclohexanecarboxamide FORMUL MRV C29 H41 F2 N5 O1 RESIDUE MRX 35 CONECT BR 1 C6 CONECT C6 3 BR C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N9 C2 CONECT N9 3 C3 C8 HN9 CONECT C8 3 N9 C18 C7 CONECT C18 3 C8 N20 O19 CONECT N20 3 C18 H201 H202 CONECT O19 1 C18 CONECT C7 3 C8 C2 S10 CONECT C2 3 C1 C3 C7 CONECT S10 4 C7 O16 O17 N11 CONECT O16 1 S10 CONECT O17 1 S10 CONECT N11 3 S10 C15 C12 CONECT C15 4 N11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N11 C13 H121 H122 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 END HET MRX 35 HETNAM MRX 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxa HETNAM 2 MRX mide FORMUL MRX C13 H14 Br1 N3 O3 S1 RESIDUE MRY 18 CONECT OAB 2 CAA HAB CONECT CAA 4 OAB CAC HAA1 HAA2 CONECT CAC 4 CAA OAD CAE HAC CONECT OAD 2 CAC HAD CONECT CAE 4 CAC OAF CAG HAE CONECT OAF 2 CAE HAF CONECT CAG 4 CAE OAH HAG1 HAG2 CONECT OAH 2 CAG HAH CONECT HAB 1 OAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC 1 CAC CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 OAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 OAH END HET MRY 18 HETNAM MRY MESO-ERYTHRITOL FORMUL MRY C4 H10 O4 RESIDUE MS0 25 CONECT O1 2 C2 C5 CONECT C2 3 O1 C3 C19 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 C7 CONECT C5 3 O1 C4 H5 CONECT C7 4 C4 C10 H7 H7A CONECT C10 3 C7 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT C14 3 C3 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C19 O21 CONECT C19 3 C2 C18 H19 CONECT O21 2 C18 C22 CONECT C22 4 O21 H22 H22A H22B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET MS0 25 HETNAM MS0 (6-methoxy-1-benzofuran-3-yl)acetic acid FORMUL MS0 C11 H10 O4 RESIDUE MS1 91 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA C17 HN CONECT C17 3 N O17 C14 CONECT O17 1 C17 CONECT C14 3 C17 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 N10 CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N10 3 C11 C42 C9 CONECT C42 3 N10 O42 C2P CONECT O42 1 C42 CONECT C2P 3 C42 C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P N9 CONECT C5P 3 C4P N7 C6 CONECT N7 2 C5P C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4P C8 C1 CONECT C1 4 N9 O1 C2 H1 CONECT O1 2 C1 C4 CONECT C4 4 O1 C5 C3 H4 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 P CONECT P 4 O6 O9 O8 O7 CONECT O9 1 P CONECT O8 2 P HO8 CONECT O7 2 P HO7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C6 3 C5P O62 N1 CONECT O62 1 C6 CONECT N1 3 C6 HN11 HN12 CONECT C9 4 N10 C6F H91 H92 CONECT C6F 3 C9 N5F C7F CONECT N5F 2 C6F C4A CONECT C4A 3 N5F C8A C4F CONECT C8A 3 C4A N1F C8F CONECT N1F 2 C8A C2F CONECT C2F 3 N1F N2F N3F CONECT N2F 3 C2F H2F1 H2F2 CONECT N3F 3 C2F C4F H3F CONECT C4F 3 C4A N3F O4F CONECT O4F 1 C4F CONECT C8F 3 C8A C7F H8F CONECT C7F 3 C6F C8F H7F CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H8 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 xxCONECT HO8 1 O8 xxCONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2F1 1 N2F CONECT H2F2 1 N2F CONECT H3F 1 N3F CONECT H8F 1 C8F CONECT H7F 1 C7F CONECT HOT 1 OT END HET MS1 91 HETSYN MS1 BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR HETNAM MS1 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN HETNAM 2 MS1 -6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPH HETNAM 3 MS1 ONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-A HETNAM 4 MS1 CRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID FORMUL MS1 C32 H34 N9 O15 P1 RESIDUE MS2 37 CONECT C 4 C17 H1 H2 H3 CONECT BR1 1 C1 CONECT C1 3 BR1 C2A C2B CONECT C2A 3 C1 C3A H2A CONECT C3A 3 C2A C4 H3A CONECT C4 3 C3A C3B C5 CONECT C3B 3 C4 C2B H3B CONECT C2B 3 C1 C3B H2B CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C5 C7 H99 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9A C17 S9B CONECT C9A 4 C8 CL15 CL16 C17 CONECT CL15 1 C9A CONECT CL16 1 C9A CONECT C17 4 C C8 C9A H17 CONECT O9B 1 S9B CONECT S9B 3 C8 O9B C12 CONECT C12 4 S9B H121 H122 H123 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H99 1 N1 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET MS2 37 HETNAM MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECAR HETNAM 2 MS2 BOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE FORMUL MS2 C14 H16 Br1 Cl2 N1 O2 S1 RESIDUE MS3 108 CONECT C01 3 C02 C06 C31 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 H6 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C51 H291 H292 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C45 H441 H442 CONECT C45 3 C44 C46 N50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 N50 H49 CONECT N50 2 C45 C49 CONECT C51 3 C29 C52 N56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 N56 H55 CONECT N56 2 C51 C55 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 END HET MS3 108 HETSYN MS3 INHIBITOR MSA367 HETNAM MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL HETNAM 2 MS3 -PYRIDINE] FORMUL MS3 C42 H52 N6 O8 RESIDUE MS4 38 CONECT S2 4 O1 O2 O3 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT O3 2 S2 C14 CONECT N1 3 S2 H11N H12N CONECT N3 2 C1 C2 CONECT N4 2 N5 C1 CONECT N5 3 N4 C2 CAO CONECT N6 1 C9 CONECT C1 3 N3 N4 H1 CONECT C2 3 N3 N5 H2 CONECT C3 3 C4 C8 CAO CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 CAV CONECT C8 3 C3 C7 H8 CONECT C9 2 N6 C6 CONECT CL 1 C13 CONECT C12 3 C13 CAV H12 CONECT C13 3 CL C12 C14 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 CAV H16 CONECT CAO 4 N5 C3 HAO1 HAO2 CONECT CAV 3 C7 C12 C16 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 END HET MS4 38 HETSYN MS4 5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobip HETSYN 2 MS4 henyl-4-yl sulfamate HETNAM MS4 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHE HETNAM 2 MS4 NYL-4-YL SULFAMATE FORMUL MS4 C16 H12 Cl1 N5 O3 S1 RESIDUE MS5 48 CONECT OAE 1 SAZ CONECT SAZ 4 OAE OAD NAC OAR CONECT OAD 1 SAZ CONECT NAC 3 SAZ HAC1 HAC2 CONECT OAR 2 SAZ CAX CONECT CAX 3 OAR CAJ CAW CONECT CAJ 3 CAX CAU HAJ CONECT CAW 3 CAX OAQ CAK CONECT OAQ 2 CAW CAB CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT CAK 3 CAW CAV HAK CONECT CAV 3 CAK CAO CAU CONECT CAO 4 CAV NAY HAO1 HAO2 CONECT CAU 3 CAJ CAV CAL CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL NAY HAM1 HAM2 CONECT NAY 3 CAO CAM CAN CONECT CAN 4 NAY CAS HAN1 HAN2 CONECT CAS 3 CAN CAI CAG CONECT CAI 3 CAS CAT HAI CONECT CAG 3 CAS CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAT 3 CAI CAH OAP CONECT OAP 2 CAT CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET MS5 48 HETSYN MS5 2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tet HETSYN 2 MS5 rahydroisoquinoline HETNAM MS5 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquin HETNAM 2 MS5 olin-6-yl sulfamate FORMUL MS5 C18 H22 N2 O5 S1 RESIDUE MS7 41 CONECT N1 3 C4 HN1 HN1A CONECT C4 4 N1 C6 C34 H4 CONECT C6 4 C4 C9 H6 H6A CONECT C9 3 C6 C10 C17 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C15 O19 CONECT C15 3 C14 C17 H15 CONECT C17 3 C9 C15 H17 CONECT O19 2 C14 C20 CONECT C20 4 O19 C23 H20 H20A CONECT C23 3 C20 C24 C32 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C23 C30 H32 CONECT C34 3 C4 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C38 HN36 CONECT C38 4 N36 H38 H38A H38B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HN36 1 N36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET MS7 41 HETNAM MS7 O-benzyl-N-methyl-L-tyrosinamide FORMUL MS7 C17 H20 N2 O2 RESIDUE MS8 35 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CAS HB HBA CONECT CAS 4 CB CAJ CAN OAL CONECT CAJ 4 CAS CAQ HAJ HAJA CONECT CAN 3 CAS OAC OAE CONECT OAC 2 CAN HOAC CONECT OAE 1 CAN CONECT OAL 2 CAS CAR CONECT CAR 4 OAL CAQ CAH HAR CONECT CAQ 4 CAJ CAR OAK HAQ CONECT CAH 4 CAR CAP HAH HAHA CONECT CAP 4 CAH CAG HAP HAPA CONECT CAG 4 CAP OAK HAG HAGA CONECT OAK 2 CAQ CAG CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAC 1 OAC CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET MS8 35 HETNAM MS8 (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3, HETNAM 2 MS8 3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid FORMUL MS8 C11 H17 N1 O6 RESIDUE MS9 20 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C9 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C6 N18 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C9 H7 CONECT C9 3 C2 C7 H9 CONECT C11 3 C6 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT C14 4 O13 H14 H14A H14B CONECT N18 3 C5 HN18 HN1A CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN18 1 N18 CONECT HN1A 1 N18 END HET MS9 20 HETNAM MS9 methyl 2-amino-4-chlorobenzoate FORMUL MS9 C8 H8 Cl1 N1 O2 RESIDUE MSA 17 CONECT N 3 CA CN H CONECT CA 4 N C SB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT SB 2 CA CG CONECT CG 4 SB HG1 HG2 HG3 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET MSA 17 HETNAM MSA (2-S-METHYL) SARCOSINE FORMUL MSA C4 H9 N1 O2 S1 RESIDUE MSB 19 CONECT S 4 OB1 OB2 CG HS1 CONECT OB1 1 S CONECT OB2 1 S CONECT CG 3 S CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ CH CONECT CH 4 OH HH1 HH2 HH3 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HS1 1 S END HET MSB 19 HETNAM MSB 1-METHYLOXY-4-SULFONE-BENZENE FORMUL MSB C7 H8 O3 S1 RESIDUE MSC 83 CONECT C01 4 O02 C03 C31 H011 CONECT O02 2 C01 H021 CONECT C03 4 C01 O04 C12 H031 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 H051 H052 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H141 CONECT C15 4 N14 C16 C23 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C15 C22 O24 H231 CONECT O24 2 C23 H241 CONECT C31 4 C01 O32 C33 H311 CONECT O32 2 C31 H321 CONECT C33 4 C31 O34 C42 H331 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H441 CONECT C45 4 N44 C46 H451 H452 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 F CONECT C48 3 C47 C49 H481 CONECT C49 3 C48 C50 H491 CONECT C50 3 C49 C51 H501 CONECT C51 3 C46 C50 CL CONECT CL 1 C51 CONECT F 1 C47 CONECT H011 1 C01 CONECT H021 1 O02 CONECT H031 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H311 1 C31 CONECT H321 1 O32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H441 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H491 1 C49 CONECT H501 1 C50 END HET MSC 83 HETSYN MSC INHIBITOR MSL370 HETNAM MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO HETNAM 2 MSC -6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE FORMUL MSC C36 H36 Cl1 F1 N2 O7 RESIDUE MSD 45 CONECT C2 3 C3 C7 C42 CONECT C3 3 C2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 S10 N11 CONECT S10 1 C9 CONECT N11 3 C9 C12 H11N CONECT C12 4 N11 C13 C14 H12C CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C12 C13 C15 H14C CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O41 CONECT C18 3 C16 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 H22O CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 H251 H252 H253 CONECT O41 2 C16 C44 CONECT C42 2 C2 N43 CONECT N43 1 C42 CONECT C44 4 O41 H441 H442 H443 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN8 1 N8 CONECT H11N 1 N11 CONECT H12C 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14C 1 C14 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H22O 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET MSD 45 HETNAM MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL] HETNAM 2 MSD -3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA FORMUL MSD C19 H18 N4 O3 S1 RESIDUE MSE 20 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SE HG2 HG3 CONECT SE 2 CG CE CONECT CE 4 SE HE1 HE2 HE3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET MSE 20 HETNAM MSE SELENOMETHIONINE FORMUL MSE C5 H11 N1 O2 Se1 RESIDUE MSF 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 SE3 H21 H22 CONECT SE3 2 C2 C4 CONECT C4 4 SE3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MSF 11 HETNAM MSF [METHYLSELENO]ACETATE FORMUL MSF C3 H5 O2 Se1 1- RESIDUE MSG 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C1 C5 CONECT C1 4 N7 H11 H12 H13 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET MSG 36 HETNAM MSG 7-METHYL-6-THIO-GUANOSINE FORMUL MSG C11 H15 N5 O4 S1 RESIDUE MSH 26 CONECT S1 4 O2 O3 C4 C7 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C4 4 S1 HC41 HC42 HC43 CONECT C5 4 C6 HC51 HC52 HC53 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 S1 C6 C8 HC71 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MSH 26 HETNAM MSH 3-METHANESULFONYL-HEXANE FORMUL MSH C7 H16 O2 S1 RESIDUE MSI 48 CONECT S1 4 N2 O4 O5 C5 CONECT N1 3 C2 C8 C1 CONECT N2 3 S1 C20 C12 CONECT O1 2 C13 C14 CONECT O2 1 C2 CONECT O3 1 C3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C2 3 N1 O2 C3 CONECT C3 3 O3 C2 C9 CONECT C4 3 C5 C9 HC4 CONECT C5 3 S1 C4 C6 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C20 4 N2 C10 C13 H20 CONECT C10 4 C20 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C13 4 O1 C20 H131 H132 CONECT C14 3 O1 C15 C19 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C14 C18 HC19 CONECT C1 4 N1 HC11 HC12 HC13 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H20 1 C20 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET MSI 48 HETNAM MSI 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H- HETNAM 2 MSI INDOLE-2,3-DIONE FORMUL MSI C20 H20 N2 O5 S1 RESIDUE MSJ 49 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O8 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 1 C4 CONECT C9 4 N5 O10 H9 H9A CONECT C10 4 C13 N17 C25 C26 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT S12 4 O13 C14 N17 O19 CONECT C13 4 C10 C12 H13 H13A CONECT O13 1 S12 CONECT C14 3 S12 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT N17 3 C10 S12 HN17 CONECT C18 3 C17 C20 H18 CONECT O19 1 S12 CONECT C20 3 C14 C18 H20 CONECT C25 4 C10 H25 H25A H25B CONECT C26 4 C10 H26 H26A H26B CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET MSJ 49 HETNAM MSJ N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy] HETNAM 2 MSJ -2-methylpentan-2-yl}benzenesulfonamide FORMUL MSJ C17 H23 N3 O5 S1 RESIDUE MSL 23 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 4 CG OE NE CE CONECT OE 1 SD CONECT NE 2 SD HE CONECT CE 4 SD HE1 HE2 HE3 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE 1 NE CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET MSL 23 HETSYN MSL METHIONINE SULFOXIMINE HETNAM MSL (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID FORMUL MSL C5 H12 N2 O3 S1 RESIDUE MSM 9 CONECT CB1 4 SG1 HB11 HB12 HB13 CONECT SG1 2 CB1 CD1 CONECT CD1 4 SG1 HD11 HD12 HD13 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET MSM 9 HETNAM MSM (METHYLSULFANYL)METHANE FORMUL MSM C2 H6 S1 RESIDUE MSN 24 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 HN51 HN52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 S6 H1 CONECT S6 2 C1 C7 CONECT C7 4 S6 H71 H72 H73 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MSN 24 HETNAM MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2 HETNAM 2 MSN ,3-TRIOL FORMUL MSN C6 H13 N1 O3 S1 RESIDUE MSO 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT CG 4 CB SE HG2 HG3 CONECT SE 3 CG OE CE CONECT OE 1 SE CONECT CE 4 SE HE1 HE2 HE3 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MSO 21 HETNAM MSO SELENOMETHIONINE SELENOXIDE FORMUL MSO C5 H11 N1 O3 Se1 RESIDUE MSP 56 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C9 3 CA N8 O1 CONECT N8 3 C9 S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 4 N9 C5 N3 H4 CONECT O1 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H3 1 C2 CONECT H4 1 C4 END HET MSP 56 HETNAM MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE FORMUL MSP C15 H25 N7 O7 S2 RESIDUE MSQ 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N12 CONECT C7 3 C4 C8 H71 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 H101 CONECT N12 3 C6 C14 H121 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 S21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT S21 2 C16 C22 CONECT C22 4 S21 H221 H222 H223 CONECT O26 2 C8 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O31 2 C9 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET MSQ 40 HETNAM MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL MSQ C17 H17 N3 O2 S1 RESIDUE MSR 20 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 HO17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET MSR 20 HETNAM MSR 4-(1H-IMIDAZOL-1-YL)PHENOL FORMUL MSR C9 H8 N2 O1 RESIDUE MSS 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 H5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 2 P HP1 CONECT O2P 2 P HP2 CONECT O3P 1 P CONECT MOM1 3 S1' S2' OM1 CONECT OM1 1MOM1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' xxCONECT HP1 1 O1P xxCONECT HP2 1 O2P END HET MSS 38 HETNAM MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM FORMUL MSS C10 H12 Mo1 N5 O7 P1 S2 RESIDUE MST 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 S7 N3 CONECT S7 2 C2 C8 CONECT C8 4 S7 H83 H82 H81 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 N5 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 C11 C12 C13 CONECT C11 4 C10 H113 H112 H111 CONECT C12 4 C10 H123 H122 H121 CONECT C13 4 C10 H133 H132 H131 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N14 CONECT N14 3 C6 C15 H14 CONECT C15 4 N14 C16 H152 H151 CONECT C16 4 C15 H163 H162 H161 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 N9 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H14 1 N14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET MST 35 HETNAM MST 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE FORMUL MST C10 H19 N5 S1 RESIDUE MSU 17 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 OT1 OT2 CONECT OT1 1 C4 CONECT OT2 2 C4 CT CONECT CT 4 OT2 HT1 HT2 HT3 CONECT OXT 2 C1 HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT CONECT HXT 1 OXT END HET MSU 17 HETNAM MSU SUCCINIC ACID MONOMETHYL ESTER FORMUL MSU C5 H8 O4 RESIDUE MSY 28 CONECT N 3 S HN HNA CONECT S 4 N O1 O2 CA1 CONECT O1 1 S CONECT O2 1 S CONECT CA1 3 S CA2 CA6 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CA2 CA4 NB1 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT NB1 3 CA3 NB2 CP5 CONECT NB2 2 NB1 CP3 CONECT CME 4 CP3 HME HMEA HMEB CONECT CP3 3 NB2 CME CP4 CONECT CP4 4 CP3 CP5 HP4 HP4A CONECT CP5 3 NB1 CP4 OPY CONECT OPY 1 CP5 CONECT HN 1 N CONECT HNA 1 N CONECT HA2 1 CA2 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HME 1 CME CONECT HMEA 1 CME CONECT HMEB 1 CME CONECT HP4 1 CP4 CONECT HP4A 1 CP4 END HET MSY 28 HETNAM MSY 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesu HETNAM 2 MSY lfonamide FORMUL MSY C10 H11 N3 O3 S1 RESIDUE MT0 19 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 N4 CONECT N4 2 N3 C5 CONECT C5 3 N4 CL6 C7 CONECT CL6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C7 C11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET MT0 19 HETNAM MT0 1-CHLORO-4-METHYLPHTHALAZINE FORMUL MT0 C9 H7 Cl1 N2 RESIDUE MT1 56 CONECT N1 3 C2 C8A H1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HA41 HA42 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 2 CT HO1 CONECT O2 1 CT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT H 1 N CONECT H1 1 N1 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HA41 1 NA4 CONECT HA42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA 1 CA CONECT HO1 1 O1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MT1 56 HETSYN MT1 METHOTREXATE PROTONATED AT N1 HETNAM MT1 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)A HETNAM 2 MT1 MINO}BENZOYL)-L-GLUTAMIC ACID FORMUL MT1 C20 H23 N8 O5 1+ RESIDUE MT2 27 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H16 CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 3 CG CE C5+ CONECT CE 4 SD HE HEA HEB CONECT C4+ 4 C5+ H4+ H4+A H4+B CONECT C5+ 4 SD C4+ H5+ H5+A CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT H4+ 1 C4+ CONECT H4+A 1 C4+ CONECT H4+B 1 C4+ CONECT H5+ 1 C5+ CONECT H5+A 1 C5+ CONECT H16 1 OXT END HET MT2 27 HETSYN MT2 S-ethyl-L-Methionine HETNAM MT2 [(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium FORMUL MT2 C7 H16 N1 O2 S1 1+ RESIDUE MT3 61 CONECT N1 3 C8 C29 C9 CONECT N3 2 C22 C23 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C8 C10 C14 CONECT C8 3 N1 C7 O4 CONECT C10 3 C7 N2 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C17 3 C22 C18 C25 CONECT C20 3 C21 O2 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 N3 C17 C21 CONECT C24 3 C23 C25 H24 CONECT C26 4 O1 H26 H26A H26B CONECT C28 4 C9 C1 H28 H28A CONECT C27 4 O2 H27 H27A H27B CONECT O2 2 C20 C27 CONECT C19 3 C20 O1 C18 CONECT O1 2 C26 C19 CONECT C18 3 C17 C19 H18 CONECT C23 3 N3 C24 H23 CONECT C25 3 C17 C24 O3 CONECT O3 2 C25 C11 CONECT C11 3 O3 C12 C16 CONECT C12 3 C13 C11 F1 CONECT F1 1 C12 CONECT C16 3 C15 C11 H16 CONECT C14 3 C7 C13 C15 CONECT O4 1 C8 CONECT C29 4 N1 H29 H29A H29B CONECT N2 2 C10 C9 CONECT C9 3 N1 C28 N2 CONECT C1 3 C6 C28 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 END HET MT3 61 HETNAM MT3 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluor HETNAM 2 MT3 ophenyl}-3-methylpyrimidin-4(3H)-one FORMUL MT3 C29 H24 F1 N3 O4 RESIDUE MT4 60 CONECT N1 2 C2 C3 CONECT N3 2 C20 C21 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C1 O3 CONECT C6 3 C7 O1 C9 CONECT C7 3 C6 C8 O2 CONECT C8 3 C7 C2 H8 CONECT C10 4 O2 H10 H10A H10B CONECT C13 3 C12 C14 F2 CONECT C15 3 C14 C16 C18 CONECT C17 3 C12 C16 H17 CONECT C20 3 N3 N2 N4 CONECT C21 3 N3 C18 H21 CONECT C22 4 N2 H22 H22A H22B CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 F1 C27 CONECT C28 3 C23 C27 H28 CONECT O2 2 C7 C10 CONECT O1 2 C6 C11 CONECT C11 4 O1 H11 H11A H11B CONECT C9 3 C6 C1 H9 CONECT C1 3 C5 C9 C2 CONECT C2 3 N1 C8 C1 CONECT C3 3 N1 C4 H3 CONECT O3 2 C5 C12 CONECT C12 3 C13 C17 O3 CONECT C14 3 C13 C15 H14 CONECT F2 1 C13 CONECT C16 3 C15 C17 H16 CONECT C18 3 C15 C21 C19 CONECT C19 3 C18 O4 N2 CONECT O4 1 C19 CONECT N2 3 C20 C22 C19 CONECT N4 3 C20 C23 HN4 CONECT C23 3 C24 C28 N4 CONECT C25 3 C24 C26 H25 CONECT F1 1 C26 CONECT C27 3 C26 C28 H27 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H27 1 C27 END HET MT4 60 HETNAM MT4 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}- HETNAM 2 MT4 2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one FORMUL MT4 C28 H22 F2 N4 O4 RESIDUE MT5 52 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H23 H24 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 N14 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 C21 H13 CONECT N14 3 C10 C13 C15 CONECT C15 4 N14 O16 C17 H15 CONECT O16 2 C15 H16 CONECT C17 4 C15 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 O20 C21 H19 CONECT O20 2 C19 H20 CONECT C21 4 C13 C19 O22 H21 CONECT O22 2 C21 H22 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 O20 CONECT H22 1 O22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H9 1 N9 CONECT H23 1 C2 CONECT H24 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H15 1 C15 CONECT H16 1 O16 END HET MT5 52 HETNAM MT5 N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIM HETNAM 2 MT5 IDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM FORMUL MT5 C15 H30 N3 O4 1+ RESIDUE MT7 150 CONECT O14 2 C14 HO14 CONECT C14 4 O14 C13 C15 H14 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O15 O24 H11 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H16 H16A CONECT O16 2 C16 HO16 CONECT O24 2 C11 C24 CONECT C24 4 O24 C23 C25 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT C21 4 C22 O25 O34 H21 CONECT C25 4 C24 O25 C26 H25 CONECT O25 2 C21 C25 CONECT C26 4 C25 O26 H26 H26A CONECT O26 2 C26 HO26 CONECT O34 2 C21 C34 CONECT C34 4 O34 C33 C35 H34 CONECT C33 4 C34 O33 C32 H33 CONECT O33 2 C33 HO33 CONECT C32 4 C33 O32 C31 H32 CONECT O32 2 C32 HO32 CONECT C31 4 C32 O35 O44 H31 CONECT C35 4 C34 O35 C36 H35 CONECT O35 2 C31 C35 CONECT C36 4 C35 O36 H36 H36A CONECT O36 2 C36 HO36 CONECT O44 2 C31 C44 CONECT C44 4 O44 C43 C45 H44 CONECT C43 4 C44 O43 C42 H43 CONECT O43 2 C43 HO43 CONECT C42 4 C43 O42 C41 H42 CONECT O42 2 C42 HO42 CONECT C41 4 C42 O45 O54 H41 CONECT C45 4 C44 O45 C46 H45 CONECT O45 2 C41 C45 CONECT C46 4 C45 O46 H46 H46A CONECT O46 2 C46 HO46 CONECT O54 2 C41 C54 CONECT C54 4 O54 C53 C55 H54 CONECT C53 4 C54 O53 C52 H53 CONECT O53 2 C53 HO53 CONECT C52 4 C53 O52 C51 H52 CONECT O52 2 C52 HO52 CONECT C51 4 C52 O55 O64 H51 CONECT C55 4 C54 O55 C56 H55 CONECT O55 2 C51 C55 CONECT C56 4 C55 O56 H56 H56A CONECT O56 2 C56 HO56 CONECT O64 2 C51 C64 CONECT C64 4 O64 C63 C65 H64 CONECT C63 4 C64 O63 C62 H63 CONECT O63 2 C63 HO63 CONECT C62 4 C63 O62 C61 H62 CONECT O62 2 C62 HO62 CONECT C61 4 C62 O65 O74 H61 CONECT C65 4 C64 O65 C66 H65 CONECT O65 2 C61 C65 CONECT C66 4 C65 O66 H66 H66A CONECT O66 2 C66 HO66 CONECT O74 2 C61 C74 CONECT C74 4 O74 C73 C75 H74 CONECT C73 4 C74 O73 C72 H73 CONECT O73 2 C73 HO73 CONECT C72 4 C73 O72 C71 H72 CONECT O72 2 C72 HO72 CONECT C71 4 C72 O71 O75 H71 CONECT O71 2 C71 HO71 CONECT C75 4 C74 O75 C76 H75 CONECT O75 2 C71 C75 CONECT C76 4 C75 O76 H76 H76A CONECT O76 2 C76 HO76 CONECT HO14 1 O14 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO16 1 O16 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO26 1 O26 CONECT H34 1 C34 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO36 1 O36 CONECT H44 1 C44 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT HO46 1 O46 CONECT H54 1 C54 CONECT H53 1 C53 CONECT HO53 1 O53 CONECT H52 1 C52 CONECT HO52 1 O52 CONECT H51 1 C51 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HO56 1 O56 CONECT H64 1 C64 CONECT H63 1 C63 CONECT HO63 1 O63 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H61 1 C61 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT HO66 1 O66 CONECT H74 1 C74 CONECT H73 1 C73 CONECT HO73 1 O73 CONECT H72 1 C72 CONECT HO72 1 O72 CONECT H71 1 C71 CONECT HO71 1 O71 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT HO76 1 O76 END HET MT7 150 HETNAM MT7 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 MT7 ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos HETNAM 3 MT7 yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopy HETNAM 4 MT7 ranosyl-(1->4)-beta-D-glucopyranose FORMUL MT7 C42 H72 O36 RESIDUE MT8 31 CONECT C1 4 O1 C2 C6 C20 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N7 H3 H3A CONECT C6 4 C1 H6 H6A H6B CONECT N7 3 C3 C8 C15 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C20 H14 CONECT C15 3 N7 C11 C20 CONECT C20 3 C1 C14 C15 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET MT8 31 HETNAM MT8 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido HETNAM 2 MT8 [3,2,1-ij]quinolin-5-one FORMUL MT8 C13 H15 N1 O2 RESIDUE MT9 76 CONECT C4 4 C3 C5 O7 C25 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C13 CONECT C13 3 O3 O2 C12 CONECT O2 1 C13 CONECT C5 3 C4 C6 H5 CONECT C12 4 C13 C11 C14 H12 CONECT C11 4 C12 C10 O4 H11 CONECT C10 4 C11 C9 C23 H10 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 C24 H8 CONECT C7 3 C8 C6 O1 CONECT C6 3 C5 C7 H6 CONECT O1 1 C7 CONECT O7 2 C4 HO7 CONECT C25 4 C4 H25 H25A H25B CONECT C2 4 C3 C1 H2 H2A CONECT C24 4 C8 H24 H24A H24B CONECT C23 4 C10 H23 H23A H23B CONECT O4 2 C11 C15 CONECT C14 4 C12 H14 H14A H14B CONECT C16 4 C15 C17 O6 H16 CONECT C15 4 O4 C16 O5 H15 CONECT O5 2 C15 C19 CONECT C19 4 O5 C18 C20 H19 CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C16 C18 N1 H17 CONECT O6 2 C16 HO6 CONECT N1 3 C17 C21 C22 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 N1 H21 H21A H21B CONECT C22 4 N1 H22 H22A H22B CONECT C1 4 C2 H1 H1A H1B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT HO6 1 O6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET MT9 76 HETSYN MT9 methymycin HETNAM MT9 (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-t HETNAM 2 MT9 etramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-tride HETNAM 3 MT9 oxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside FORMUL MT9 C25 H43 N1 O7 RESIDUE MTA 35 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET MTA 35 HETNAM MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE FORMUL MTA C11 H15 N5 O3 S1 RESIDUE MTB 40 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CT3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CT3 4 C3' CHV CHW CHX CONECT CHV 4 CT3 H11 H12 H13 CONECT CHW 4 CT3 H21 H22 H23 CONECT CHX 4 CT3 H31 H32 H33 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 CHV CONECT H12 1 CHV CONECT H13 1 CHV CONECT H21 1 CHW CONECT H22 1 CHW CONECT H23 1 CHW CONECT H31 1 CHX CONECT H32 1 CHX CONECT H33 1 CHX CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MTB 40 HETNAM MTB 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MTB C17 H18 N2 O3 RESIDUE MTC 43 CONECT C1 4 C2 C12 H11A H12 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 4 C7 C9 C13 O8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 O10 CONECT C11 3 C10 C12 N11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 S1 H151 H152 CONECT C16 4 S3 H161 H162 H163 CONECT C17 3 O71 O72 N11 CONECT C18 4 O72 H181 H182 H183 CONECT O8 2 C8 HO8 CONECT O10 1 C10 CONECT O71 1 C17 CONECT O72 2 C17 C18 CONECT N11 3 C11 C17 H11 CONECT S1 2 C15 S2 CONECT S2 2 S1 S3 CONECT S3 2 C16 S2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H11 1 N11 END HET MTC 43 HETNAM MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-B HETNAM 2 MTC ICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC HETNAM 3 MTC ACID METHYL ESTER FORMUL MTC C18 H17 N1 O4 S3 RESIDUE MTD 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 TE3 H21 H22 CONECT TE3 2 C2 C4 CONECT C4 4 TE3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MTD 11 HETNAM MTD [METHYLTELLURO]ACETATE FORMUL MTD C3 H5 O2 Te1 1- RESIDUE MTE 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 HN8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' H1S CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' H2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H1S 1 S1' CONECT H2S 1 S2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET MTE 38 HETNAM MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8 HETNAM 2 MTE A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRAC HETNAM 3 MTE EN-7-YLMETHYL)ESTER FORMUL MTE C10 H14 N5 O6 P1 S2 RESIDUE MTF 9 CONECT C 3 S N H CONECT S 1 C CONECT N 3 C CM HN CONECT CM 4 N HM1 HM2 HM3 CONECT H 1 C CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MTF 9 HETNAM MTF N-METHYLTHIOFORMAMIDE FORMUL MTF C2 H5 N1 S1 RESIDUE MTG 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 4 S3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MTG 11 HETNAM MTG [METHYLTHIO]ACETATE FORMUL MTG C3 H5 O2 S1 1- RESIDUE MTH 36 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2'1 CONECT O2' 2 C2' HO21 CONECT C3' 4 C4' C2' O3' H3'1 CONECT O3' 2 C3' HO31 CONECT C1' 4 O4' C2' N9 H1'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 HC81 CONECT C7 3 C8 C5 HC71 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC21 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H2'1 1 C2' CONECT HO21 1 O2' CONECT H3'1 1 C3' CONECT HO31 1 O3' CONECT H1'1 1 C1' CONECT HC81 1 C8 CONECT HC71 1 C7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC21 1 C2 END HET MTH 36 HETSYN MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN HETNAM MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFAN HETNAM 2 MTH YLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL MTH C12 H16 N4 O3 S1 RESIDUE MTI 37 CONECT CS 4 S5' HS1 HS2 HS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 4 C4' C1' H4'1 H4'2 CONECT C2' 4 O2' C3' C1' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H3 1 C2 END HET MTI 37 HETSYN MTI (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO- HETSYN 2 MTI 5-METHYLTHIO-D-RIBITOL, MT-IMMUCILLIN-H, MT-IMMH HETNAM MTI 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-D HETNAM 2 MTI IHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM FORMUL MTI C12 H17 N4 O3 S1 1+ RESIDUE MTJ 30 CONECT N 3 CN CA HN1 CONECT CN 4 N HN1A HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OM CE2 CONECT OM 2 CZ CM CONECT CM 4 OM HM1 HM2 HM3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O27 O28 CONECT O27 1 C CONECT O28 2 C H28 CONECT HN1 1 N CONECT HN1A 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H28 1 O28 END HET MTJ 30 HETNAM MTJ N,O-DIMETHYL-L-TYROSINE FORMUL MTJ C11 H15 N1 O3 RESIDUE MTK 77 CONECT CAQ 3 CAS CBG HAQ CONECT CAS 3 CAQ CBK HAS CONECT CBK 3 CAS CAR CBL CONECT CAR 3 CBK CAO HAR CONECT CAO 3 CAR CBE HAO CONECT CBE 3 CAO CLAF CAU CONECT CLAF 1 CBE CONECT CAU 3 CBE CBL HAU CONECT CBL 3 CBK CAU NBB CONECT NBB 2 CBL CBG CONECT CBG 3 CAQ NBB CAH CONECT CAH 3 CBG CAG HAH CONECT CAG 3 CAH CBF HAG CONECT CBF 3 CAG CAT CAL CONECT CAT 3 CBF CBI HAT CONECT CAL 3 CBF CAK HAL CONECT CAK 3 CAL CAN HAK CONECT CAN 3 CAK CBI HAN CONECT CBI 3 CAT CAN CBM CONECT CBM 4 CBI SBC CAW HBM CONECT SBC 2 CBM CAZ CONECT CAZ 4 SBC CBO HAZ1 HAZ2 CONECT CBO 4 CAZ CAX CAY CBA CONECT CAX 4 CBO CAY HAX1 HAX2 CONECT CAY 4 CBO CAX HAY1 HAY2 CONECT CBA 4 CBO CBD HBA1 HBA2 CONECT CBD 3 CBA OAC OAD CONECT OAC 2 CBD HOAC CONECT OAD 1 CBD CONECT CAW 4 CBM CAV HAW1 HAW2 CONECT CAV 4 CAW CBH HAV1 HAV2 CONECT CBH 3 CAV CAM CBJ CONECT CAM 3 CBH CAI HAM CONECT CAI 3 CAM CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CBJ HAP CONECT CBJ 3 CBH CAP CBN CONECT CBN 4 CBJ CAA CAB OAE CONECT CAA 4 CBN HAA1 HAA2 HAA3 CONECT CAB 4 CBN HAB1 HAB2 HAB3 CONECT OAE 2 CBN HOAE CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAU 1 CAU CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAT 1 CAT CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HBM 1 CBM CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HOAC 1 OAC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HOAE 1 OAE END HET MTK 77 HETSYN MTK 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl] HETSYN 2 MTK phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfan HETSYN 3 MTK ylmethyl]cyclopropyl]ethanoic acid HETNAM MTK MONTELUKAST FORMUL MTK C35 H36 Cl1 N1 O3 S1 RESIDUE MTL 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET MTL 26 HETNAM MTL D-MANNITOL FORMUL MTL C6 H14 O6 RESIDUE MTM 39 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4 CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 4 C5 N6 N1 H6 CONECT N6 3 C6 H61 H62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4 1 N4' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H6 1 C6 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HN1 1 N1 CONECT H2 1 C2 END HET MTM 39 HETSYN MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5- HETSYN 2 MTM METHYLTHIO-D-RIBITOL HETNAM MTM (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[ HETNAM 2 MTM (METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL FORMUL MTM C12 H19 N5 O2 S1 RESIDUE MTN 34 CONECT O1 1 N1 CONECT N1 3 O1 C1 C5 CONECT C1 4 N1 C2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 S2 CONECT C5 4 N1 C3 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 C1 H91 H92 H93 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT S2 4 S1 O2 O3 C12 CONECT O2 1 S2 CONECT O3 1 S2 CONECT C12 4 S2 H4 H1 H3 CONECT H4 1 C12 CONECT H1 1 C12 CONECT H3 1 C12 END HET MTN 34 HETSYN MTN MTSL HETNAM MTN S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3- HETNAM 2 MTN yl)methyl] methanesulfonothioate FORMUL MTN C10 H18 N1 O3 S2 RESIDUE MTO 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET MTO 3 HETNAM MTO BOUND WATER FORMUL MTO H2 O1 RESIDUE MTP 34 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 2 C6 CS CONECT CS 4 S6 HS1 HS2 HS3 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET MTP 34 HETSYN MTP 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE HETNAM MTP 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHY HETNAM 2 MTP DRO-FURAN-3,4-DIOL FORMUL MTP C11 H14 N4 O4 S1 RESIDUE MTQ 35 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2L H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 2 C6 C9 CONECT C6 3 N5 C7 C1' CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT MOM1 4 S1' S2' OM1 OM2 CONECT OM1 1MOM1 CONECT OM2 1MOM1 CONECT H2L 1 N2 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET MTQ 35 HETNAM MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI) FORMUL MTQ C10 H8 Mo1 N5 O8 P1 S2 RESIDUE MTR 36 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C6 C2 C1' CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET MTR 36 HETNAM MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-R HETNAM 2 MTR IBOFURANOSE-5-MONOPHOSPHATE FORMUL MTR C11 H16 N1 O7 P1 RESIDUE MTS 32 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 H181 H182 H183 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN4 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET MTS 32 HETNAM MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIE HETNAM 2 MTS NO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL MTS C9 H14 N2 O4 S3 RESIDUE MTT 87 CONECT O14 2 C14 HO14 CONECT C14 4 O14 C13 C15 H141 CONECT C13 4 C14 O13 C12 H131 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H121 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O15 O24 H111 CONECT C15 4 C14 O15 C16 H151 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 HO16 CONECT O24 2 C11 C24 CONECT C24 4 O24 C23 C25 H241 CONECT C23 4 C24 O23 C22 H231 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H221 CONECT O22 2 C22 HO22 CONECT C21 4 C22 O25 O34 H211 CONECT C25 4 C24 O25 C26 H251 CONECT O25 2 C21 C25 CONECT C26 4 C25 O26 H261 H262 CONECT O26 2 C26 HO26 CONECT O34 2 C21 C34 CONECT C34 4 O34 C33 C35 H341 CONECT C33 4 C34 O33 C32 H331 CONECT O33 2 C33 HO33 CONECT C32 4 C33 O32 C31 H321 CONECT O32 2 C32 HO32 CONECT C31 4 C32 O35 O44 H311 CONECT C35 4 C34 O35 C36 H351 CONECT O35 2 C31 C35 CONECT C36 4 C35 O36 H361 H362 CONECT O36 2 C36 HO36 CONECT O44 2 C31 C44 CONECT C44 4 O44 C43 C45 H441 CONECT C43 4 C44 O43 C42 H431 CONECT O43 2 C43 HO43 CONECT C42 4 C43 O42 C41 H421 CONECT O42 2 C42 HO42 CONECT C41 4 C42 O41 O45 H411 CONECT O41 2 C41 HO41 CONECT C45 4 C44 O45 C46 H451 CONECT O45 2 C41 C45 CONECT C46 4 C45 O46 H461 H462 CONECT O46 2 C46 HO46 CONECT HO14 1 O14 CONECT H141 1 C14 CONECT H131 1 C13 CONECT HO13 1 O13 CONECT H121 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO16 1 O16 CONECT H241 1 C24 CONECT H231 1 C23 CONECT HO23 1 O23 CONECT H221 1 C22 CONECT HO22 1 O22 CONECT H211 1 C21 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO26 1 O26 CONECT H341 1 C34 CONECT H331 1 C33 CONECT HO33 1 O33 CONECT H321 1 C32 CONECT HO32 1 O32 CONECT H311 1 C31 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HO36 1 O36 CONECT H441 1 C44 CONECT H431 1 C43 CONECT HO43 1 O43 CONECT H421 1 C42 CONECT HO42 1 O42 CONECT H411 1 C41 CONECT HO41 1 O41 CONECT H451 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HO46 1 O46 END HET MTT 87 HETNAM MTT MALTOTETRAOSE FORMUL MTT C24 H42 O21 RESIDUE MTU 37 CONECT P 4 OP1 OP2 O5' O1 CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O1 2 P HO1 xxCONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO1 1 O1 END HET MTU 37 HETNAM MTU 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE FORMUL MTU C10 H14 N5 O7 P1 RESIDUE MTV 36 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 2 C6 C9 CONECT C6 3 N5 C7 C1' CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT MOM1 4 S1' S2' OM1 OM2 CONECT OM1 1MOM1 CONECT OM2 2MOM1 HM11 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT HM11 1 OM2 END HET MTV 36 HETNAM MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) FORMUL MTV C10 H9 Mo1 N5 O8 P1 S2 1- RESIDUE MTW 43 CONECT C 3 N1 N H CONECT N1 2 C C1 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 N CONECT N 3 C N2 C2 CONECT C2 4 N C3 H2C1 H2C2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C17 3 C3 C18 H17 CONECT C18 3 C17 C6 H18 CONECT C6 3 C18 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N3 C8 CONECT N3 2 C7 C10 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 N4 H9 CONECT N4 2 C9 C10 CONECT C10 3 N3 N4 N5 CONECT N5 2 C10 C11 CONECT C11 3 N5 C14 C12 CONECT C14 3 C11 C15 H14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C14 C16 N6 CONECT N6 3 C15 O2 O1 CONECT O2 1 N6 CONECT O1 1 N6 CONECT H 1 C CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 END HET MTW 43 HETNAM MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL HETNAM 2 MTW )PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM FORMUL MTW C19 H15 N7 O2 RESIDUE MTX 55 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HN41 HN42 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 NA4 CONECT HN42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MTX 55 HETNAM MTX METHOTREXATE FORMUL MTX C20 H22 N8 O5 RESIDUE MTY 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ OH CONECT CZ 3 CE1 CE2 HZ CONECT OH 2 CE2 HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HZ 1 CZ CONECT HH 1 OH CONECT HXT 1 OXT END HET MTY 24 HETNAM MTY META-TYROSINE FORMUL MTY C9 H11 N1 O3 RESIDUE MTZ 46 CONECT C14 4 C15 N5 H141 H142 CONECT C15 4 C14 O H151 H152 CONECT O 2 C15 C16 CONECT C16 4 O C17 H161 H162 CONECT C17 4 C16 N5 H171 H172 CONECT N5 3 C14 C17 C11 CONECT C11 3 N5 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N4 CONECT N4 2 C8 C5 CONECT C5 3 N4 N2 N3 CONECT N2 2 C5 C4 CONECT N3 2 C5 C6 CONECT C6 3 N3 C7 H6 CONECT C7 4 C6 C4 H7C1 H7C2 CONECT C4 3 N2 C7 C3 CONECT C3 3 C4 S C1 CONECT S 2 C3 C CONECT C1 3 C3 C2 N1 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT N1 2 C1 C CONECT C 3 S N1 N CONECT N 3 C HN1 HN2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET MTZ 46 HETNAM MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5- HETNAM 2 MTZ DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE FORMUL MTZ C18 H20 N6 O1 S1 RESIDUE MU0 93 CONECT O5 1 C26 CONECT C26 3 O5 C27 N4 CONECT C27 4 C26 O28 C32 H27 CONECT O28 2 C27 C30 CONECT C30 3 O28 O30 N31 CONECT O30 1 C30 CONECT N31 3 C30 C32 C33 CONECT C32 4 C27 N31 H321 H322 CONECT C33 3 N31 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT N4 3 C26 C25 HN4 CONECT C25 4 N4 C29 C24 H25 CONECT C29 4 C25 C4 H291 H292 CONECT C4 3 C29 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C24 4 C25 O4 C23 H24 CONECT O4 2 C24 HO4 CONECT C23 4 C24 C12 H231 H232 CONECT C12 4 C23 N3 C22 H12 CONECT N3 3 C12 C11 HN3 CONECT C11 3 N3 O2 C10 CONECT O2 1 C11 CONECT C10 4 C11 C13 N1 H10 CONECT C13 4 C10 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT N1 3 C10 C2 C3 CONECT C2 4 N1 C39 H21A H22 CONECT C39 4 C2 C1 H391 H392 CONECT C3 3 N1 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 C39 N2 H11 H12A CONECT C22 4 C12 C20 H221 H222 CONECT C20 3 C22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 H16 CONECT C21 3 C20 C16 H21 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21 1 C21 END HET MU0 93 HETNAM MU0 (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL HETNAM 2 MU0 -2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5 HETNAM 3 MU0 -PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXA HETNAM 4 MU0 MIDE FORMUL MU0 C37 H45 N5 O6 RESIDUE MU1 92 CONECT O1 1 C3 CONECT C3 3 O1 C2 N1 CONECT C2 4 C3 H21A H22 H23 CONECT N1 3 C3 C10 HN1 CONECT C10 4 N1 C13 C11 H10 CONECT C13 4 C10 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 HN3 CONECT C12 4 N3 C22 C23 H12 CONECT C22 4 C12 C20 H221 H222 CONECT C20 3 C22 C21 C19 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C23 4 C12 C24 H231 H232 CONECT C24 4 C23 O4 C25 H24 CONECT O4 2 C24 HO4 CONECT C25 4 C24 C29 N4 H25 CONECT C29 4 C25 C4 H291 H292 CONECT C4 3 C29 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N4 3 C25 C26 HN4 CONECT C26 3 N4 O5 C27 CONECT O5 1 C26 CONECT C27 4 C26 C32 O28 H27 CONECT C32 4 C27 N31 H321 H322 CONECT O28 2 C27 C30 CONECT C30 3 O28 O30 N31 CONECT O30 1 C30 CONECT N31 3 C32 C30 C33 CONECT C33 3 N31 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C36 C34 C39 CONECT C39 3 C35 O39 C40 CONECT O39 1 C39 CONECT C40 4 C39 H401 H402 H403 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN4 1 N4 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET MU1 92 HETNAM MU1 N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)- HETNAM 2 MU1 2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HY HETNAM 3 MU1 DROXY-5-PHENYLPENTYL]-L-VALINAMIDE FORMUL MU1 C37 H44 N4 O7 RESIDUE MU2 66 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HB CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C18 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C18 4 O3 C20 C19 H18 CONECT C20 4 C18 H201 H202 H203 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT N4 3 C19 C21 HD CONECT C21 4 N4 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT N5 3 C22 C24 HE CONECT C24 4 N5 C25 C28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 N20 O21 CONECT N20 3 C27 HA1 HB2 CONECT O21 1 C27 CONECT C28 3 C24 O22 O23 CONECT O22 2 C28 H22 CONECT O23 1 C28 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HD 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HE 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HA1 1 N20 CONECT HB2 1 N20 CONECT H22 1 O22 END HET MU2 66 HETNAM MU2 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE FORMUL MU2 C19 H32 N4 O11 RESIDUE MUA 19 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 O8 CONECT N9 3 C4 C8 C10 CONECT C10 4 N9 H101 H102 H103 CONECT O8 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MUA 19 HETNAM MUA 9-METHYL URIC ACID FORMUL MUA C6 H6 N4 O3 RESIDUE MUB 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4A CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O11 O10 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT O4 2 C4 H4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O11 2 C10 H1' CONECT O10 1 C10 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 O4 CONECT H1' 1 O11 CONECT HO1 1 O1 END HET MUB 39 HETNAM MUB N-ACETYLMURAMIC ACID FORMUL MUB C11 H19 N1 O8 RESIDUE MUC 16 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O6 O3 CONECT O6 1 C6 CONECT O3 2 C6 C3 CONECT C3 4 C4 O3 C2 H3 CONECT C2 4 C1 C3 H2 H2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 END HET MUC 16 HETSYN MUC muconolactone HETNAM MUC [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid FORMUL MUC C6 H6 O4 RESIDUE MUD 36 CONECT O3 2 C2 HO3 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 N10 H6 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT N10 3 C6 C11 HN10 CONECT C11 3 N10 O20 N12 CONECT O20 1 C11 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C17 C14 H13 CONECT C17 3 C13 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C14 4 C13 S15 H14 H14A CONECT S15 2 C14 C16 CONECT C16 4 S15 H16 H16A H16B CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT HO18 1 O18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET MUD 36 HETSYN MUD (S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)penta HETSYN 2 MUD nedioic acid HETNAM MUD N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L HETNAM 2 MUD -glutamic acid FORMUL MUD C10 H16 N2 O7 S1 RESIDUE MUF 63 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 3 C17 O52 C52 CONECT O52 1 C20 CONECT C28 3 C3 O76 O82 CONECT O76 1 C28 CONECT O82 2 C28 HO82 CONECT C52 3 C20 C53 C57 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 O57 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT O57 2 C55 HO57 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO82 1 O82 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H57 1 C57 CONECT HO57 1 O57 END HET MUF 63 HETNAM MUF (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)ca HETNAM 2 MUF rbonyl]androsta-3,5-diene-3-carboxylic acid FORMUL MUF C27 H32 O4 RESIDUE MUG 42 CONECT O1 2 C2 C8A CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 O1 C4A C8 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C7 C1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT H3 1 C3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' END HET MUG 42 HETNAM MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE FORMUL MUG C16 H18 O8 RESIDUE MUH 51 CONECT C9 3 C10 C14 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N4 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 H151 H152 H153 CONECT N3 3 C9 C8 HN3 CONECT C8 3 N3 C17 O1 CONECT C16 3 C17 C6 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C7 CONECT C20 3 C19 C6 H20 CONECT C6 3 C16 C20 H6 CONECT C7 4 C19 F3 F1 F2 CONECT F3 1 C7 CONECT F1 1 C7 CONECT F2 1 C7 CONECT N4 3 C11 C5 HN4 CONECT C21 3 C22 C5 C4 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N5 H24 CONECT N5 2 C24 C5 CONECT C5 3 N4 C21 N5 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT N2 2 C3 C4 CONECT C4 3 C21 C1 N2 CONECT O1 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET MUH 51 HETNAM MUH N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHEN HETNAM 2 MUH YL}-3-(TRIFLUOROMETHYL)BENZAMIDE FORMUL MUH C24 H18 F3 N5 O1 RESIDUE MUI 84 CONECT O45 1 C46 CONECT C46 3 O45 C47 C40 CONECT C47 4 C46 H471 H472 H473 CONECT C40 3 C46 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C42 C44 N24 CONECT N24 3 C43 C26 C25 CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C25 4 N24 C29 H251 H252 CONECT C29 4 O28 C25 C21 H29 CONECT C21 3 C29 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 O19 C3 CONECT O19 2 C2 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H3 1 C3 CONECT H4 1 C4 END HET MUI 84 HETNAM MUI (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3 HETNAM 2 MUI -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX HETNAM 3 MUI O-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUI C33 H39 N3 O8 S1 RESIDUE MUJ 49 CONECT N1 2 C3 C5 CONECT C2 3 C3 C4 C7 CONECT C3 3 N1 C2 N26 CONECT C4 3 C2 N6 H4 CONECT C5 3 N1 N6 N27 CONECT N6 2 C4 C5 CONECT C7 4 C2 C8 H71C H72C CONECT C8 3 C7 C10 C12 CONECT C9 3 C10 C11 H9 CONECT C10 3 C8 C9 H10 CONECT C11 3 C9 C13 O16 CONECT C12 3 C8 C13 H12 CONECT C13 3 C11 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT O16 2 C11 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 3 C17 C20 C22 CONECT C19 3 C20 C21 H19 CONECT C20 3 C18 C19 H20 CONECT C21 3 C19 C23 O24 CONECT C22 3 C18 C23 H22 CONECT C23 3 C21 C22 H23 CONECT O24 2 C21 C25 CONECT C25 4 O24 H251 H252 H253 CONECT N26 3 C3 H261 H262 CONECT N27 3 C5 H271 H272 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MUJ 49 HETNAM MUJ 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine- HETNAM 2 MUJ 2,4-diamine FORMUL MUJ C20 H22 N4 O3 RESIDUE MUL 81 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 H231 H232 CONECT C24 4 C23 N1 H241 H242 CONECT N1 3 C24 C25 C27 CONECT C25 4 N1 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 N1 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MUL 81 HETSYN MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1- HETSYN 2 MUL OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8 HETSYN 3 MUL -YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE HETNAM MUL TIAMULIN FORMUL MUL C28 H47 N1 O4 S1 RESIDUE MUP 43 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT CM 4 O2P HM1 HM2 HM3 CONECT O1P 1 P CONECT O2P 2 CM P CONECT O3P 2 P HOP3 CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM xxCONECT HOP3 1 O3P END HET MUP 43 HETNAM MUP METHOXYUNDECYLPHOSPHINIC ACID FORMUL MUP C12 H27 O3 P1 RESIDUE MUR 34 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O3 C8 C9 H7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 HO9 CONECT C9 4 C7 H91 H92 H93 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET MUR 34 HETNAM MUR MURAMIC ACID FORMUL MUR C9 H17 N1 O7 RESIDUE MUS 58 CONECT O16 2 C16 H16 CONECT C16 4 O16 C15 H161 H162 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 H2 CONECT C14 4 C15 O14 C13 H14 CONECT O14 2 C14 H1 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 C9 CONECT C12 4 C13 N12 C11 H12 CONECT N12 3 C12 C17 H4 CONECT C17 3 N12 C18 O17 CONECT C18 4 C17 H181 H182 H183 CONECT O17 1 C17 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 H7 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 O13 C10 C19 O9 CONECT C19 3 C9 O19 O20 CONECT O19 2 C19 H19 CONECT O20 1 C19 CONECT O9 2 C9 C7 CONECT C7 3 O9 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C4A O1 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C6 C4A H5 CONECT O1 2 C8A C2 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C4A C3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H16 1 O16 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H2 1 O15 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 N12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H7 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 O19 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MUS 58 HETSYN MUS METHYLUMBELLIFERYL SIALIC ACID HETNAM MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDE HETNAM 2 MUS OXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID FORMUL MUS C21 H25 N1 O11 RESIDUE MUT 84 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H251 H252 CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 3 C41 O45 C47 CONECT O45 1 C46 CONECT C47 4 C46 H471 H472 H473 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET MUT 84 HETNAM MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3 HETNAM 2 MUT -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX HETNAM 3 MUT O-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUT C33 H39 N3 O8 S1 RESIDUE MUU 71 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O19 C2 CONECT O19 2 C7 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 HN27 CONECT C28 4 N27 H281 H282 H283 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MUU 71 HETNAM MUU N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPH HETNAM 2 MUU ENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAM HETNAM 3 MUU IDE FORMUL MUU C26 H35 N3 O6 S1 RESIDUE MUV 64 CONECT O26 1 C25 CONECT C25 3 O26 N27 C24 CONECT N27 3 C25 C28 HN27 CONECT C28 4 N27 H281 H282 H283 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C21 H231 H232 CONECT C21 3 C23 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 O4 C1 CONECT O4 2 C5 C3 CONECT C3 3 O4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 C2 H1 CONECT HN27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET MUV 64 HETNAM MUV N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFO HETNAM 2 MUV NYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE FORMUL MUV C23 H31 N3 O6 S1 RESIDUE MUW 91 CONECT O9 1 S7 CONECT S7 4 O9 O8 C1 N10 CONECT O8 1 S7 CONECT C1 3 S7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C15 C5 CONECT C15 4 C4 N45 H151 H152 CONECT N45 3 C15 H451 H452 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 S7 C11 C16 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C16 4 N10 C22 C17 H16 CONECT C22 4 C16 O23 H221 H222 CONECT O23 2 C22 HO23 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C39 HN21 CONECT C39 3 N21 O40 C37 CONECT O40 1 C39 CONECT C37 4 C39 N38 C30 H37 CONECT N38 3 C37 C41 HN38 CONECT C41 3 N38 O42 O43 CONECT O42 2 C41 C44 CONECT C44 4 O42 H441 H442 H443 CONECT O43 1 C41 CONECT C30 4 C37 C24 C31 H30 CONECT C24 3 C30 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO23 1 O23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN21 1 N21 CONECT H37 1 C37 CONECT HN38 1 N38 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET MUW 91 HETNAM MUW N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)A HETNAM 2 MUW MINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHE HETNAM 3 MUW NYL-L-PHENYLALANINAMIDE FORMUL MUW C34 H46 N4 O6 S1 RESIDUE MV1 60 CONECT C 3 C9 N15 O25 CONECT N 3 C6 C8 HN CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 HO2 CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 C1 H4 H4A H4B CONECT C5 4 C1 C6 O5' H5 CONECT C6 3 N C5 O6' CONECT C8 4 N C9 H8 H8A CONECT C9 4 C C8 H9 H9A CONECT N15 3 C C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C CONECT O5' 2 C5 HO5' CONECT O6' 1 C6 CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO5' 1 O5' END HET MV1 60 HETNAM MV1 (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxo HETNAM 2 MV1 propyl]butanamide FORMUL MV1 C18 H36 N2 O4 RESIDUE MV2 33 CONECT C 4 O C9 H HA CONECT N 3 C6 C8 HN CONECT O 2 C HO CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 HO2 CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 C1 H4 H4A H4B CONECT C5 4 C1 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 N C5 O6 CONECT O6 1 C6 CONECT C8 4 N C9 H8 H8A CONECT C9 4 C C8 H9 H9A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET MV2 33 HETSYN MV2 L-Pantothenol HETNAM MV2 (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbuta HETNAM 2 MV2 namide FORMUL MV2 C9 H19 N1 O4 RESIDUE MV7 118 CONECT O10 1 C37 CONECT C37 3 O10 N5 C36 CONECT N5 3 C37 C38 HN5 CONECT C38 4 N5 C40 C39 H38 CONECT C40 3 C38 C43 C41 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C42 H45 CONECT C42 3 C45 C41 H42 CONECT C41 3 C40 C42 H41 CONECT C39 4 C38 H39 H39A H39B CONECT C36 3 C37 C34 C35 CONECT C34 3 C36 C31 H34 CONECT C31 3 C34 N4 C30 CONECT N4 3 C31 S C32 CONECT S 4 N4 O9 C33 O8 CONECT O9 1 S CONECT C33 4 S H33 H33A H33B CONECT O8 1 S CONECT C32 4 N4 H32 H32A H32B CONECT C30 3 C31 C29 H30 CONECT C35 3 C36 C29 H35 CONECT C29 3 C30 C35 C28 CONECT C28 3 C29 O7 N3 CONECT O7 1 C28 CONECT N3 3 C28 C20 HN3 CONECT C20 4 N3 C21 C19 H20 CONECT C21 4 C20 O6 H21 H21A CONECT O6 2 C21 C22 CONECT C22 3 O6 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 F2 C25 CONECT F2 1 C26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 F1 C23 CONECT F1 1 C24 CONECT C23 3 C22 C24 H23 CONECT C19 4 C20 O5 C18 H19 CONECT O5 2 C19 HO5 CONECT C18 4 C19 C14 H18 H18A CONECT C14 4 C18 O3 C13 H14 CONECT O3 2 C14 C15 CONECT C15 4 O3 C16 H15 H15A CONECT C16 4 C15 O4 H16 H16A CONECT O4 2 C16 C17 CONECT C17 4 O4 H17 H17A H17B CONECT C13 3 C14 O2 N2 CONECT O2 1 C13 CONECT N2 3 C13 C9 HN2 CONECT C9 4 N2 C10 C1 H9 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H12 H12A H12B CONECT C11 4 C10 H11 H11A H11B CONECT C1 3 C9 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HN5 1 N5 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H30 1 C30 CONECT H35 1 C35 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET MV7 118 HETSYN MV7 N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylc HETSYN 2 MV7 arbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2 HETSYN 3 MV7 -methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino HETSYN 4 MV7 )-N'-((R)-1-phenyl-ethyl)-isophthalamide HETNAM MV7 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-me HETNAM 2 MV7 thoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylami HETNAM 3 MV7 no)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methyl HETNAM 4 MV7 sulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dica HETNAM 5 MV7 rboxamide FORMUL MV7 C45 H55 F2 N5 O10 S1 RESIDUE MVA 22 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET MVA 22 HETNAM MVA N-METHYLVALINE FORMUL MVA C6 H13 N1 O2 RESIDUE MVB 48 CONECT O1 2 C9 HO1 CONECT C1 3 O2 O3 C10 CONECT O2 1 C1 CONECT O3 2 C1 C7 CONECT O5 2 C20 HO5 CONECT C7 4 O3 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 O1 C8 C10 H9 CONECT C10 4 C1 C9 H101 H102 CONECT C11 4 C15 H111 H112 H113 CONECT C12 4 C7 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C11 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 4 C14 C18 C20 H19 CONECT C20 4 O5 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C18 C22 H23 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET MVB 48 HETNAM MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2 HETNAM 2 MVB R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]- HETNAM 3 MVB 1-NAPHTHALENOL FORMUL MVB C18 H26 O4 RESIDUE MVC 65 CONECT C17 4 C16 C18 H171 H172 CONECT C9 4 C8 C10 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C16 4 C17 C15 H161 H162 CONECT C10 4 C9 C11 H101 H102 CONECT C7 4 C8 C6 H71C H72C CONECT C24 4 C22 O25 H241 H242 CONECT C15 4 C16 C14 H151 H152 CONECT C11 4 C10 C12 H111 H112 CONECT C6 4 C7 C5 H61C H62C CONECT C14 4 C15 C13 H141 H142 CONECT C12 3 C11 C13 H12 CONECT C5 4 C6 C4 H51C H52C CONECT C13 3 C14 C12 H13 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C1 H31C H32C CONECT C21 4 C22 O20 H211 H212 CONECT C22 4 C24 C21 O23 H22 CONECT O19 1 C1 CONECT C1 3 C3 O19 O25 CONECT O25 2 C24 C1 CONECT O23 2 C22 H23 CONECT O20 2 C21 H20 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H12 1 C12 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 O20 CONECT H23 1 O23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET MVC 65 HETSYN MVC 11.7 MAG HETNAM MVC MONOVACCENIN FORMUL MVC C21 H40 O4 RESIDUE MVD 77 CONECT O3 2 C3 HO3 CONECT O25 2 C25 H25 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O25 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT C28 4 C2 H281 H282 H283 CONECT HO3 1 O3 CONECT H25 1 O25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MVD 77 HETSYN MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METH HETSYN 2 MVD YL-,(1A,2A,3B,5Z,7E) HETNAM MVD 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3 FORMUL MVD C28 H46 O3 RESIDUE MVF 63 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C23 3 C20 N25 N24 CONECT N25 3 C23 H25A H25B CONECT N24 2 C23 H24 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 N30 CONECT O30 1 C29 CONECT N30 3 C29 H301 H302 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H12 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H25A 1 N25 CONECT H25B 1 N25 CONECT H301 1 N30 CONECT H302 1 N30 END HET MVF 63 HETNAM MVF (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]- HETNAM 2 MVF 2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl HETNAM 3 MVF ]azetidine-2-carboxamide FORMUL MVF C22 H32 N6 O3 RESIDUE MVI 104 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBG HAC HACA HACB CONECT CAD 4 CBH HAD HADA HADB CONECT CAE 4 CBI HAE HAEA HAEB CONECT CAF 4 CBJ HAF HAFA HAFB CONECT CAG 4 NBU HAG HAGA HAGB CONECT CAH 4 NBU HAH HAHA HAHB CONECT OAI 1 CBD CONECT OAJ 1 CBE CONECT OAK 2 CBL HOAK CONECT OAL 2 CBM HOAL CONECT OAM 2 CBN HOAM CONECT OAN 2 CBO HOAN CONECT CAO 3 CAP CAQ HAO CONECT CAP 3 CAO CAT HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAR 3 CAS CBD HAR CONECT CAS 3 CAR CBF HAS CONECT CAT 3 CAP CBK HAT CONECT CAU 4 CAA CBP HAU HAUA CONECT CAV 4 OAY CBK HAV HAVA CONECT CAW 4 CBH CBI HAW HAWA CONECT CAX 4 CBG CBT HAX HAXA CONECT OAY 2 CAV CBQ CONECT OAZ 2 CBD CBP CONECT OBA 2 CBG CBR CONECT OBB 2 CBJ CBQ CONECT OBC 2 CBR CBS CONECT CBD 3 OAI CAR OAZ CONECT CBE 3 OAJ CAQ CBH CONECT CBF 4 CAB CAS CBS HBF CONECT CBG 4 CAC CAX OBA HBG CONECT CBH 4 CAD CAW CBE HBH CONECT CBI 4 CAE CAW CBS HBI CONECT CBJ 4 CAF OBB CBL HBJ CONECT CBK 4 CAT CAV CBP HBK CONECT CBL 4 OAK CBJ CBM HBL CONECT CBM 4 OAL CBL CBN HBM CONECT CBN 4 OAM CBM CBQ HBN CONECT CBO 4 OAN CBR CBT HBO CONECT CBP 4 CAU OAZ CBK HBP CONECT CBQ 4 OAY OBB CBN HBQ CONECT CBR 4 OBA OBC CBO HBR CONECT CBS 4 OBC CBF CBI HBS CONECT CBT 4 CAX CBO NBU HBT CONECT NBU 3 CAG CAH CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT 1 CBT END HET MVI 104 HETSYN MVI [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trime HETSYN 2 MVI thyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-b HETSYN 3 MVI eta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-tr HETSYN 4 MVI ien-3-yl]methyl 6-deoxy-beta-D-allopyranoside HETNAM MVI Mycinamicin VI FORMUL MVI C35 H57 N1 O11 RESIDUE MVL 26 CONECT C1 3 N10 N1 C2 CONECT N10 3 C1 C5 C8 CONECT C3 4 C4 O3 C2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 N10 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 H7 CONECT C8 3 N10 C7 H8 CONECT N1 2 C1 C7 CONECT O3 2 C3 HA CONECT O2 2 C2 HC CONECT O4 2 C4 HB CONECT C2 4 C1 C3 O2 H2 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H7 1 C7 CONECT HC 1 O2 END HET MVL 26 HETSYN MVL Mannoimidazole HETNAM MVL (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDA HETNAM 2 MVL ZO[1,2-A]PYRIDINE-6,7,8-TRIOl FORMUL MVL C8 H12 N2 O4 RESIDUE MW1 4 CONECT MN 1 O1 CONECT O1 3 MN HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET MW1 4 HETNAM MW1 MANGANESE ION, 1 WATER COORDINATED FORMUL MW1 H2 Mn1 O1 2+ RESIDUE MW2 7 CONECT MN 2 O1 O2 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET MW2 7 HETNAM MW2 MANGANESE DIHYDRATE ION FORMUL MW2 H4 Mn1 O2 2+ RESIDUE MW3 10 CONECT MN 3 O1 O2 O3 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET MW3 10 HETNAM MW3 MANGANESE ION, 3 WATERS COORDINATED FORMUL MW3 H6 Mn1 O3 2+ RESIDUE MW5 27 CONECT O 1 C5 CONECT C5 3 O N2 C4 CONECT N2 3 C5 N3 C2 CONECT N3 2 N2 C1 CONECT C1 3 N3 N1 H1 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 CL N4 CONECT CL 1 C3 CONECT N4 2 C3 C2 CONECT C2 3 N2 N4 N1 CONECT N1 3 C1 C2 HA CONECT C6 4 C4 C7 H61C H62C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET MW5 27 HETNAM MW5 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)- HETNAM 2 MW5 one FORMUL MW5 C12 H9 Cl1 N4 O1 RESIDUE MWL 51 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 N4 H3 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N7 CONECT N7 3 C3 C8 C12 CONECT C8 4 N7 C9 H4 H5 CONECT C9 4 C8 N10 H6 H7 CONECT C12 4 N7 C11 H8 H9 CONECT C11 4 C12 N10 H10 H11 CONECT N10 3 C9 C11 C13 CONECT C13 3 N10 C14 N18 CONECT C14 3 C13 C15 H12 CONECT N18 2 C13 N17 CONECT N17 2 N18 C16 CONECT C16 3 N17 C20 C15 CONECT C20 3 C16 C21 C25 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C20 C24 H17 CONECT C15 3 C14 C16 C19 CONECT C19 3 C15 C30 C26 CONECT C30 3 C19 C29 H18 CONECT C26 3 C19 C27 H19 CONECT C27 3 C26 N28 H20 CONECT N28 2 C27 C29 CONECT C29 3 C30 N28 H21 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C30 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C29 END HET MWL 51 HETNAM MWL 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazi HETNAM 2 MWL n-1-yl]pyridazine FORMUL MWL C23 H21 N7 RESIDUE MWP 19 CONECT O11 1 S9 CONECT S9 4 O11 O10 C8 C3 CONECT O10 1 S9 CONECT C8 3 S9 C7 H1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 C1 CONECT C3 3 S9 C2 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 N12 C6 CONECT N12 3 C5 H4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H7 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 N12 CONECT H5 1 N12 CONECT H6 1 C6 CONECT H7 1 C1 END HET MWP 19 HETSYN MWP 6-amino-benzothiophene-1,1-dione HETNAM MWP 1-benzothiophen-6-amine 1,1-dioxide FORMUL MWP C8 H7 N1 O2 S1 RESIDUE MX1 48 CONECT O4 2 C7 HO4 CONECT C7 3 O4 O3 C4 CONECT O3 1 C7 CONECT C4 3 C7 N1 C5 CONECT N1 2 C4 C3 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 H81 H82 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 C3 CONECT C3 4 N1 O2 C2 H3 CONECT C2 4 C3 C1 O5 N2 CONECT C1 3 C2 O32 O31 CONECT O32 2 C1 H32 CONECT O31 1 C1 CONECT O5 2 C2 C9 CONECT C9 4 O5 H91 H92 H93 CONECT N2 3 C2 C10 HN2 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 3 C11 O8 O7 CONECT O8 2 C12 HO8 CONECT O7 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O9 C15 CONECT O9 2 C16 HO9 CONECT C15 3 C14 C16 H15 CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HO9 1 O9 CONECT H15 1 C15 END HET MX1 48 HETSYN MX1 MOXALACTAM (HYDROLYZED) HETNAM MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMI HETNAM 2 MX1 NO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZIN HETNAM 3 MX1 E-4-CARBOXYLIC ACID FORMUL MX1 C18 H18 N2 O10 RESIDUE MX3 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H7C1 H7C2 CONECT C9 4 C10 C15 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 H141 H142 H143 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 C14 CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 H8 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H8 1 O8 END HET MX3 40 HETSYN MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE HETNAM MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACE HETNAM 2 MX3 TIC ACID FORMUL MX3 C14 H19 N3 O4 RESIDUE MX4 36 CONECT C2 4 C3 C7 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C9 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 N16 CONECT C10 4 N9 C18 H101 H102 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C9 CONECT C18 3 C10 O19 O20 CONECT C9 4 O6 C17 H9C1 H9C2 CONECT O19 1 C18 CONECT N16 3 N9 H161 H162 CONECT O20 2 C18 H20 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 O20 END HET MX4 36 HETNAM MX4 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID FORMUL MX4 C13 H16 N2 O5 RESIDUE MX5 41 CONECT C1 3 C2 C6 C7 CONECT C2 4 C1 C19 H2C1 H2C2 CONECT N20 3 N2 H201 H202 CONECT C4 3 C5 C24 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N3 C24 CONECT C9 4 C10 C15 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C19 H141 H142 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 C14 CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT C19 4 C2 C14 H191 H192 CONECT O8 2 C13 H8 CONECT C24 3 C4 C7 H24 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H8 1 O8 CONECT H24 1 C24 END HET MX5 41 HETSYN MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-EN HETSYN 2 MX5 OYL]-HYDRAZINO}-ACETIC ACID HETNAM MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDR HETNAM 2 MX5 AZINO}ACETIC ACID FORMUL MX5 C15 H19 N3 O4 RESIDUE MXA 43 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C1' H91 H92 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' O2' C3' CONECT O2' 2 C2' C21 CONECT C21 4 O2' H211 H212 H213 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C51 CONECT C51 4 O5' H511 H512 H513 CONECT C6' 3 C1' C5' H6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H6' 1 C6' END HET MXA 43 HETNAM MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDI HETNAM 2 MXA NE-2,4-DIAMINE FORMUL MXA C17 H19 N5 O2 RESIDUE MXC 47 CONECT C1 3 C2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N3 CONECT C7 3 C8 N1 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C1 N2 O2 CONECT C10 3 C5 O1 H10 CONECT C11 4 C12 C13 N3 H11 CONECT C12 3 C11 O3 O4 CONECT C13 4 C11 C14 C15 S1 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 O7 H15 H15A CONECT C16 3 N4 O7 O8 CONECT N1 3 C3 C6 C7 CONECT N2 3 C9 HN2 HN2A CONECT N3 3 C6 C11 HN3 CONECT N4 3 C16 HN4 HN4A CONECT O1 1 C10 CONECT O2 1 C9 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT O7 2 C15 C16 CONECT O8 1 C16 CONECT S1 3 C13 O5 O6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MXC 47 HETNAM MXC (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl) HETNAM 2 MXC amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic a HETNAM 3 MXC cid FORMUL MXC C16 H18 N4 O8 S1 RESIDUE MXD 30 CONECT NAO 3 CAE HAO1 HAO2 CONECT CAE 3 NAO CAF NAC CONECT CAF 3 CAE CAD HAF CONECT NAC 3 CAE OAN CAA CONECT OAN 1 NAC CONECT CAA 3 NAC NAM NAB CONECT NAM 3 CAA HAM1 HAM2 CONECT NAB 2 CAA CAD CONECT CAD 3 CAF NAB NAI CONECT NAI 3 CAD CAG CAK CONECT CAG 4 NAI CAH HAG1 HAG2 CONECT CAK 4 NAI CAL HAK1 HAK2 CONECT CAL 4 CAK CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAH HAJ1 HAJ2 CONECT CAH 4 CAG CAJ HAH1 HAH2 CONECT HAO1 1 NAO CONECT HAO2 1 NAO CONECT HAF 1 CAF CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET MXD 30 HETSYN MXD MINOXIDIL HETNAM MXD 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE FORMUL MXD C9 H15 N5 O1 RESIDUE MXE 13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 H31 H32 H33 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET MXE 13 HETNAM MXE 2-METHOXYETHANOL FORMUL MXE C3 H8 O2 RESIDUE MXF 51 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N3 CONECT C7 3 C8 N1 H7 CONECT C8 3 C1 C7 H8 CONECT C10 3 C5 O1 H10 CONECT C11 4 C12 C13 N3 H11 CONECT C12 3 C11 O3 O4 CONECT C13 4 C11 C14 C15 S1 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 O7 H15 H15A CONECT C16 3 N4 O7 O8 CONECT N1 3 C3 C6 C7 CONECT N3 3 C6 C11 HN3 CONECT N4 3 C16 C17 HN4 CONECT O1 1 C10 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT O7 2 C15 C16 CONECT O8 1 C16 CONECT S1 3 C13 O5 O6 CONECT C17 4 N4 C18 H17 H17A CONECT C18 4 C17 N5 H18 H18A CONECT N5 3 C18 HN5 HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET MXF 51 HETSYN MXF penam sulfone SA3-53, open form HETNAM MXF (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylind HETNAM 2 MXF olizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid FORMUL MXF C17 H22 N4 O7 S1 RESIDUE MXG 76 CONECT O34 1 C33 CONECT C33 3 O34 C35 N32 CONECT C35 4 C33 H351 H352 H353 CONECT N32 3 C33 C30 H32 CONECT C30 4 N32 C31 C28 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C28 3 C30 O29 N27 CONECT O29 1 C28 CONECT N27 3 C28 C23 H27 CONECT C23 4 N27 C24 C22 H23 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 H211 H212 CONECT C19 3 C21 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C12 H18 CONECT C12 4 N18 C13 C10 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 H171 H172 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C7 HN9 CONECT C7 4 N9 C8 C6 HC7 CONECT C8 3 C7 O8A HC8 CONECT O8A 1 C8 CONECT C6 4 C7 S1 N5 HC6 CONECT S1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 C4A C3 CONECT C4A 3 C4 O4B O4A CONECT O4B 1 C4A CONECT O4A 2 C4A HO4 CONECT C3 3 C4 C3A C2 CONECT C3A 3 C3 HC31 HC32 CONECT C2 4 S1 C3 HC21 HC22 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H32 1 N32 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H27 1 N27 CONECT H23 1 C23 CONECT H26 1 O26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT HN9 1 N9 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC6 1 C6 CONECT HO4 1 O4A CONECT HC31 1 C3A CONECT HC32 1 C3A CONECT HC21 1 C2 CONECT HC22 1 C2 END HET MXG 76 HETNAM MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUT HETNAM 2 MXG YRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYL HETNAM 3 MXG ENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL MXG C24 H36 N6 O9 S1 RESIDUE MXI 52 CONECT N26 3 C8 H261 H262 CONECT C8 3 N26 N9 C7 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C5 CONECT C5 3 C6 N1 C4 CONECT N1 3 C5 C2 H1 CONECT C2 3 N1 C22 N3 CONECT C22 4 C2 C24 C23 C25 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C25 4 C22 H251 H252 H253 CONECT C4 3 C5 N3 C12 CONECT N3 2 C2 C4 CONECT C12 3 C4 C21 C13 CONECT C21 3 C12 C20 H21 CONECT C20 3 C21 C15 C19 CONECT C15 3 C20 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 O27 CONECT C16 3 C15 C17 H16 CONECT O27 2 C17 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MXI 52 HETNAM MXI 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZO HETNAM 2 MXI L-4-YL)PYRIDIN-2-AMINE FORMUL MXI C23 H24 N4 O1 RESIDUE MXL 56 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 4 C1 C3 O5 N2 CONECT C3 4 C2 N1 O2 H31 CONECT N1 3 C1 C3 C4 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C3 C6 CONECT C7 3 C4 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO41 CONECT C8 4 C5 S1 H81 H82 CONECT O5 2 C2 C9 CONECT C9 4 O5 H91 H92 H93 CONECT N2 3 C2 C10 HN21 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 H111 CONECT C12 3 C11 O7 O8 CONECT O7 2 C12 HO71 CONECT O8 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 O9 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT O9 2 C16 HO91 CONECT S1 2 C8 C19 CONECT C19 3 S1 N3 N6 CONECT N3 2 C19 N4 CONECT N4 2 N3 N5 CONECT N5 2 N4 N6 CONECT N6 3 C19 N5 C20 CONECT C20 4 N6 H201 H202 H203 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO41 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H111 1 C11 CONECT HO71 1 O7 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT HO91 1 O9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MXL 56 HETSYN MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3- HETSYN 2 MXL ((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1- HETSYN 3 MXL AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM MXL MOXALACTAM FORMUL MXL C20 H20 N6 O9 S1 RESIDUE MXN 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 O10 H7 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT O10 2 C7 HO10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO10 1 O10 END HET MXN 17 HETSYN MXN (R)-mandelonitrile HETNAM MXN (2R)-hydroxy(phenyl)ethanenitrile FORMUL MXN C8 H7 N1 O1 RESIDUE MXP 61 CONECT O1 2 C4 C5 CONECT C1 3 C2 C5 H1 CONECT N1 3 C21 C22 HN1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 C6 CONECT O2 2 C2 HO2 CONECT C4 3 O1 C3 O3 CONECT C5 3 O1 C1 C17 CONECT C6 3 C3 C7 O4 CONECT C7 3 C6 C8 C15 CONECT O3 1 C4 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C16 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT C16 4 C10 H16 H16A H16B CONECT C17 4 C5 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 H20 CONECT C21 3 N1 C20 H21 CONECT C22 3 N1 O5 O6 CONECT C23 4 O5 H23 H23A H23B CONECT O4 1 C6 CONECT O5 2 C22 C23 CONECT O6 1 C22 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET MXP 61 HETSYN MXP methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl HETSYN 2 MXP ]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamat HETSYN 3 MXP e HETNAM MXP Myxopyronin B FORMUL MXP C23 H31 N1 O6 RESIDUE MXR 53 CONECT C1 3 C3 O6 H1 CONECT C2 4 C5 S14 C18 H3 CONECT C3 4 C1 C4 C7 H4 CONECT C4 4 C3 N10 C18 H5 CONECT C5 3 C2 N10 C11 CONECT O6 1 C1 CONECT C7 4 C3 O8 C9 H8 CONECT O8 2 C7 H9 CONECT C9 4 C7 H10 H11 H12 CONECT N10 2 C4 C5 CONECT C11 3 C5 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H15 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 C21 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C17 4 C16 N19 C22 H19 CONECT C18 4 C2 C4 C20 H20 CONECT N19 3 C17 C21 H21 CONECT C20 4 C18 H23 H24 H25 CONECT C21 4 C15 N19 H26 H27 CONECT C22 3 C17 N23 O24 CONECT N23 3 C22 C25 C26 CONECT O24 1 C22 CONECT C25 4 N23 H28 H29 H30 CONECT C26 4 N23 H31 H32 H33 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H8 1 C7 CONECT H9 1 O8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H15 1 O13 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 N19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 END HET MXR 53 HETSYN MXR meropenem bound form (tautomerism) HETNAM MXR (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin- HETNAM 2 MXR 3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3- HETNAM 3 MXR methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL MXR C17 H27 N3 O5 S1 RESIDUE MXS 46 CONECT C1 3 C2 C8 N3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N1 N2 CONECT C7 3 C8 N1 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C5 O1 H9 CONECT C10 4 C11 C12 N2 H10 CONECT C11 3 C10 O2 O3 CONECT C12 4 C10 C13 C14 S1 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 3 O6 N3 O7 CONECT C16 4 O6 H16 H16A H16B CONECT N1 3 C3 C6 C7 CONECT N2 3 C6 C10 HN2 CONECT O6 2 C15 C16 CONECT O1 1 C9 CONECT O2 1 C11 CONECT O3 2 C11 HO3 CONECT O4 1 S1 CONECT O5 2 S1 HO5 CONECT N3 3 C1 C15 HN3 CONECT O7 1 C15 CONECT S1 3 C12 O4 O5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN3 1 N3 END HET MXS 46 HETNAM MXS (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin- HETNAM 2 MXS 3-yl]amino]-3-methyl-3-sulfino-butanoic acid FORMUL MXS C16 H19 N3 O7 S1 RESIDUE MXT 40 CONECT N1 3 C14 C21 C13 CONECT N2 3 O2 C24 C27 CONECT O2 2 N2 HO21 CONECT O11 1 C14 CONECT O12 1 C13 CONECT C14 3 N1 O11 C12 CONECT C21 4 N1 C22 C23 H21 CONECT C22 4 C21 C24 H221 H222 CONECT C23 4 C21 C27 H231 H232 CONECT C24 4 N2 C22 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 4 N2 C23 C28 C29 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C11 4 C12 C13 H111 H112 CONECT C12 4 C14 C11 H121 H122 CONECT C13 3 N1 O12 C11 CONECT H21 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO21 1 O2 END HET MXT 40 HETNAM MXT 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLID HETNAM 2 MXT INE-2,5-DIONE FORMUL MXT C13 H22 N2 O3 RESIDUE MXX 32 CONECT O17 1 C9 CONECT C9 3 O17 N10 C8 CONECT N10 3 C9 C16 C3 CONECT C16 4 N10 H16 H16A H16B CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 O12 C5 CONECT O12 2 C4 C13 CONECT C13 4 O12 H13 H13A H13B CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O11 C2 CONECT O11 2 C1 C14 CONECT C14 4 O11 H14 H14A H14B CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C15 C8 CONECT C15 4 C7 H15 H15A H15B CONECT C8 3 C9 C7 H8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H8 1 C8 END HET MXX 32 HETNAM MXX 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL MXX C13 H15 N1 O3 RESIDUE MXY 26 CONECT C1 4 C2 O5 OGL H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O2 2 C2 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O2 HCM1 HCM2 HCM3 CONECT C6 4 C5 H61 H62 H63 CONECT OGL 2 C1 HOG CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOG 1 OGL END HET MXY 26 HETNAM MXY 2-O-METHYL FUCOSE FORMUL MXY C7 H14 O5 RESIDUE MXZ 26 CONECT C1 4 C2 O1 O5 H1C1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O1 2 C1 H1 CONECT O2 2 C2 CM CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT CM 4 O2 HMC1 HMC2 HMC3 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 O1 CONECT HA 1 O3 CONECT HB 1 O4 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET MXZ 26 HETNAM MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE FORMUL MXZ C7 H14 O5 RESIDUE MY0 24 CONECT N 3 N5 H H2 CONECT N5 3 N C5 C4 CONECT O 1 C CONECT O4 1 C4 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 H3 H3A CONECT C5 4 N5 C6 H5 H5A CONECT C 3 O C2 OXT CONECT C4 3 N5 O4 C3 CONECT C6 3 O7 O8 C5 CONECT C2 4 O2 C3 C H20 CONECT H 1 N CONECT HO7 1 O7 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H20 1 C2 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET MY0 24 HETNAM MY0 (2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobut HETNAM 2 MY0 anoic acid FORMUL MY0 C6 H10 N2 O6 RESIDUE MY1 51 CONECT C1 3 N2 O3 C9 CONECT N2 3 C1 N4 C5 CONECT O3 1 C1 CONECT N4 3 N2 H4N1 H4N2 CONECT C5 4 N2 C6 H5C1 H5C2 CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 H7 CONECT O8 1 C6 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 4 C9 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 N13 O14 CONECT N13 3 C12 C15 C16 CONECT O14 1 C12 CONECT C15 4 N13 C23 H151 H152 CONECT C16 4 N13 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 O7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET MY1 51 HETNAM MY1 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACE HETNAM 2 MY1 TIC ACID FORMUL MY1 C20 H23 N3 O5 RESIDUE MY2 37 CONECT C2 4 C3 C7 H2C1 H2C2 CONECT C3 4 C2 C4 O57 H3 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C9 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 N16 CONECT C10 4 N9 C18 H101 H102 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C9 CONECT C18 3 C10 O19 O20 CONECT C9 4 O6 C17 H9C1 H9C2 CONECT O19 1 C18 CONECT N16 3 N9 H161 H162 CONECT O20 2 C18 H20 CONECT O57 2 C3 H57 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 O20 CONECT H57 1 O57 END HET MY2 37 HETNAM MY2 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZIN HETNAM 2 MY2 O}ACETIC ACID FORMUL MY2 C13 H16 N2 O6 RESIDUE MY3 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H7C1 H7C2 CONECT C9 4 C10 C15 O57 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 HA CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 H8 CONECT O57 2 C9 H57 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HA 1 N3 CONECT H8 1 O8 CONECT H57 1 O57 END HET MY3 38 HETNAM MY3 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACE HETNAM 2 MY3 TIC ACID FORMUL MY3 C13 H17 N3 O5 RESIDUE MY4 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 C15 O14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C16 H141 H142 CONECT N2 3 N20 C11 C12 CONECT N3 3 C15 C14 HA CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 2 C13 H7 CONECT O8 1 C13 CONECT O14 2 C9 H14 CONECT C16 4 C4 C14 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N3 CONECT H7 1 O7 CONECT H14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 END HET MY4 41 HETNAM MY4 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANO HETNAM 2 MY4 YL}HYDRAZINO)ACETIC ACID FORMUL MY4 C14 H19 N3 O5 RESIDUE MY5 48 CONECT N1 3 N2 C3 C4 CONECT N2 3 N1 H2N1 H2N2 CONECT C3 4 N1 C6 H3C1 H3C2 CONECT C4 3 N1 O5 C9 CONECT O5 1 C4 CONECT C6 3 C3 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 H8 CONECT C9 4 C4 C10 H9C1 H9C2 CONECT C10 4 C9 C11 O28 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C23 H191 H192 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O28 2 C10 H28 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 O28 END HET MY5 48 HETNAM MY5 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]A HETNAM 2 MY5 MINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID FORMUL MY5 C16 H22 N4 O6 RESIDUE MY6 19 CONECT C1 4 N4 H1 H1A H1B CONECT N2 2 C3 C12 CONECT C3 3 N2 N4 H3 CONECT N4 3 C1 C3 C5 CONECT C5 3 N4 C6 C12 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 HN10 HN1A CONECT N11 2 C9 C12 CONECT C12 3 N2 C5 N11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT HN1A 1 N10 END HET MY6 19 HETNAM MY6 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one FORMUL MY6 C6 H7 N5 O1 RESIDUE MY9 86 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C18 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT C17 3 C11 O4 N3 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C17 CONECT C18 4 C7 H181 H182 H183 CONECT N3 3 C17 C19 HN3 CONECT C19 4 N3 C20 C27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O5 C29 H27 CONECT O5 2 C27 HO5 CONECT F1 1 C5 CONECT C28 4 N4 N5 C32 C33 CONECT N4 3 C28 C29 HN4 CONECT C29 4 C27 N4 C30 H29 CONECT C30 3 C29 N5 O6 CONECT N5 3 C28 C30 C31 CONECT O6 1 C30 CONECT C31 4 N5 H311 H312 H313 CONECT C32 4 C28 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO5 1 O5 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET MY9 86 HETNAM MY9 N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5 HETNAM 2 MY9 -OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL HETNAM 3 MY9 )ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE FORMUL MY9 C33 H40 F1 N5 O6 S1 RESIDUE MYA 125 CONECT S1 2 C2 C2M CONECT C2 4 S1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 2 P1A HO1A CONECT P1A 4 O1A O2A O3A O5X CONECT C1X 4 C2X O4X N9A H1X CONECT C2A 3 N1A N3A H2AA CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 3 S1 O2M C3M CONECT O2M 1 C2M CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H3M H3MA CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4M 4 C3M C5M H4M H4MA CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5M 4 C4M C6M H5M H5MA CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H6M H6MA CONECT N7A 2 C5A C8A CONECT O7A 2 P3X HO7A CONECT C7M 4 C6M C8M H7M H7MA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3X HO8A CONECT C8M 4 C7M C9M H8M H8MA CONECT N9A 3 C1X C4A C8A CONECT O9A 1 P3X CONECT C9M 4 C8M CAM H9M H9MA CONECT CAM 4 C9M CBM HAM HAMA CONECT CBM 4 CAM CCM HBM HBMA CONECT CCM 4 CBM CDM HCM HCMA CONECT CDM 4 CCM CEM HDM HDMA CONECT CEM 4 CDM CFM HEM HEMA CONECT CFM 4 CEM HFM HFMA HFMB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 xxCONECT HO1A 1 O1A CONECT H1X 1 C1X CONECT H2AA 1 C2A CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3X 1 C3X CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4X 1 C4X xxCONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6M 1 C6M CONECT H6MA 1 C6M xxCONECT HO7A 1 O7A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H8A 1 C8A xxCONECT HO8A 1 O8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H9M 1 C9M CONECT H9MA 1 C9M CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HDM 1 CDM CONECT HDMA 1 CDM CONECT HEM 1 CEM CONECT HEMA 1 CEM CONECT HFM 1 CFM CONECT HFMA 1 CFM CONECT HFMB 1 CFM END HET MYA 125 HETSYN MYA MYRISTOYL-COA HETNAM MYA TETRADECANOYL-COA FORMUL MYA C35 H62 N7 O17 P3 S1 RESIDUE MYB 64 CONECT N2 3 C6 HN1 HN2 CONECT C7 4 C6 O4 H71C H72C CONECT C6 4 N2 C7 C8 H6 CONECT C13 4 C14 C12 H131 H132 CONECT C8 4 C6 OAJ CBN H8 CONECT C14 4 C13 C15 H141 H142 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 CBN H101 H102 CONECT O5 2 CBN H5 CONECT O4 2 C7 H4 CONECT OAJ 2 C8 HAJ CONECT CBN 4 C8 C10 O5 HBN CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 O19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT O19 1 C19 CONECT HN1 1 N2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT HAJ 1 OAJ CONECT HBN 1 CBN CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MYB 64 HETNAM MYB Decarboxylated Myriocin FORMUL MYB C20 H39 N1 O4 RESIDUE MYC 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O25 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 HO3 CONECT O24 2 C17 HO4 CONECT O25 2 C16 HO5 CONECT O27 2 C10 HO7 CONECT O29 2 C6 HO9 CONECT O30 2 C2 HO0 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H19 1 C19 CONECT HO3 1 O23 CONECT HO4 1 O24 CONECT HO5 1 O25 CONECT HO7 1 O27 CONECT HO9 1 O29 CONECT HO0 1 O30 END HET MYC 33 HETSYN MYC 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOP HETSYN 2 MYC YRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETI HETSYN 3 MYC N; CANNABISCETIN HETNAM MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN- HETNAM 2 MYC 4-ONE FORMUL MYC C15 H10 O8 RESIDUE MYD 72 CONECT C53 4 O51 H531 H532 H533 CONECT O51 2 C53 C46 CONECT C46 3 O51 C47 C39 CONECT C47 3 C46 C52 C48 CONECT C52 4 C47 H521 H522 H523 CONECT C48 3 C47 C49 C41 CONECT C49 4 C48 O50 H491 H492 CONECT O50 2 C49 C42 CONECT C42 3 O50 O43 C41 CONECT O43 1 C42 CONECT C41 3 C48 C42 C40 CONECT C40 3 C41 O31 C39 CONECT O31 2 C40 H31 CONECT C39 3 C46 C40 C38 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 O36 H371 H372 CONECT O36 2 C37 P35 CONECT P35 4 O36 O45 O30 C34 CONECT O45 2 P35 H45 CONECT O30 1 P35 CONECT C34 4 P35 P33 H341 H342 CONECT P33 4 C34 O44 O29 O32 CONECT O44 2 P33 H44 CONECT O29 1 P33 CONECT O32 2 P33 C28 CONECT C28 4 O32 C27 H281 H282 CONECT C27 4 C28 O24 C26 H27 CONECT O24 2 C27 C23 CONECT C26 4 C27 O25 C22 H26 CONECT O25 2 C26 H25 CONECT C22 4 C26 O21 C23 H22 CONECT O21 2 C22 H21 CONECT C23 4 O24 C22 N20 H23 CONECT N20 3 C23 C16 C19 CONECT C16 3 N20 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C19 C13 CONECT C19 3 N20 C14 N18 CONECT N18 2 C19 C17 CONECT C17 3 N18 N12 H17 CONECT N12 2 C17 C13 CONECT C13 3 C14 N12 N11 CONECT N11 3 C13 H111 H112 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H31 1 O31 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 xxCONECT H45 1 O45 CONECT H341 1 C34 CONECT H342 1 C34 xxCONECT H44 1 O44 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 O25 CONECT H22 1 C22 CONECT H21 1 O21 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H111 1 N11 CONECT H112 1 N11 END HET MYD 72 HETSYN MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE HETNAM MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN HETNAM 2 MYD -2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID HETNAM 3 MYD MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDR HETNAM 4 MYD O-ISOBENZOFURAN-5-YL)-ETHYL] ESTER FORMUL MYD C23 H29 N5 O13 P2 RESIDUE MYE 56 CONECT C2 4 C3 C1 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C26 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT N14 3 C9 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR2 C24 CONECT BR2 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 3 C5 O27 H26 CONECT O27 1 C26 CONECT C1 4 C2 H11A H12 H13 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET MYE 56 HETNAM MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FO HETNAM 2 MYE RMYLPENTYL]-L-LEUCINAMIDE FORMUL MYE C20 H29 Br1 N2 O4 RESIDUE MYF 32 CONECT O22 1 C7 CONECT C7 3 O22 C6 C8 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 O21 C2 CONECT O21 2 C1 HO21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O20 C4 CONECT O20 2 C3 HO20 CONECT C5 3 C6 C4 O10 CONECT C4 3 C3 C5 H4 CONECT O10 2 C5 C9 CONECT C9 3 O10 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O19 C14 CONECT O19 2 C13 HO19 CONECT C14 3 C13 O18 C15 CONECT O18 2 C14 HO18 CONECT C15 3 C14 C16 O17 CONECT C16 3 C11 C15 H16 CONECT O17 2 C15 HO17 CONECT HO21 1 O21 CONECT H2 1 C2 CONECT HO20 1 O20 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT HO19 1 O19 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT HO17 1 O17 END HET MYF 32 HETSYN MYF 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRA HETSYN 2 MYF N-4-ONE; PENTAHYDROXYFLAVONE HETNAM MYF 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-O HETNAM 2 MYF NE FORMUL MYF C15 H10 O7 RESIDUE MYG 46 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT C7 4 C8 O6 O11 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H121 H122 CONECT N8 3 C8 HN81 HN82 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 C7 CONECT O9 2 C9 HO9 CONECT O10 2 C10 HO10 CONECT O11 2 C7 C11 CONECT O12 2 C12 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO12 1 O12 END HET MYG 46 HETNAM MYG GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL FORMUL MYG C12 H23 N1 O10 RESIDUE MYI 26 CONECT CAA 4 OAJ HAA HAAA HAAB CONECT OAB 1 CAK CONECT OAC 2 CAK HOAC CONECT CAD 3 CAE CAL HAD CONECT CAE 3 CAD CAN HAE CONECT CAF 3 NAI CAM HAF CONECT CAG 3 CAL CAO HAG CONECT CAH 4 CAK CAM HAH HAHA CONECT NAI 3 CAF CAN HNAI CONECT OAJ 2 CAA CAL CONECT CAK 3 OAB OAC CAH CONECT CAL 3 CAD CAG OAJ CONECT CAM 3 CAF CAH CAO CONECT CAN 3 CAE NAI CAO CONECT CAO 3 CAG CAM CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI END HET MYI 26 HETSYN MYI 5-methoxy-indole acetate HETNAM MYI (5-methoxy-1H-indol-3-yl)acetic acid FORMUL MYI C11 H11 N1 O3 RESIDUE MYK 65 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT CI 4 CK CT HI HIA CONECT CK 4 CI CL HK HKA CONECT CL 4 CK CM HL HLA CONECT CM 4 CL CP HM HMA CONECT CP 4 CM CR HP HPA CONECT CQ 4 CS CU HQ HQA CONECT CR 4 CP CU HR HRA CONECT CS 4 CQ CW HS HSA CONECT CT 4 CI CY HT HTA CONECT CU 4 CQ CR HU HUA CONECT CV 4 CW HV HVA HVB CONECT CW 4 CS CV HW HWA CONECT CX 3 OX CY NZ CONECT OX 1 CX CONECT CY 4 CT CX HY HYA CONECT NZ 3 CE CX HNZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HI 1 CI CONECT HIA 1 CI CONECT HK 1 CK CONECT HKA 1 CK CONECT HL 1 CL CONECT HLA 1 CL CONECT HM 1 CM CONECT HMA 1 CM CONECT HP 1 CP CONECT HPA 1 CP CONECT HQ 1 CQ CONECT HQA 1 CQ CONECT HR 1 CR CONECT HRA 1 CR CONECT HS 1 CS CONECT HSA 1 CS CONECT HT 1 CT CONECT HTA 1 CT CONECT HU 1 CU CONECT HUA 1 CU CONECT HV 1 CV CONECT HVA 1 CV CONECT HVB 1 CV CONECT HW 1 CW CONECT HWA 1 CW CONECT HY 1 CY CONECT HYA 1 CY CONECT HNZ 1 NZ CONECT HXT 1 OXT END HET MYK 65 HETSYN MYK N6-myristoyl lysine HETNAM MYK N~6~-tetradecanoyl-L-lysine FORMUL MYK C20 H40 N2 O3 RESIDUE MYL 76 CONECT CAA 3 CAV HAA HAAA CONECT CAB 4 OAQ HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT CAE 4 CBE HAE HAEA HAEB CONECT CAF 4 CBE HAF HAFA HAFB CONECT CAG 4 OAK HAG HAGA HAGB CONECT OAG 1 CAW CONECT OAH 2 CAL HOAH CONECT OAI 2 CAX HOAI CONECT OAJ 2 CBB HOAJ CONECT OAK 2 CAG CBD CONECT CAL 4 OAH CAX HAL HALA CONECT CAM 4 OAR OAS HAM HAMA CONECT CAN 4 CAV CBH HAN HANA CONECT CAO 4 CAX CBA HAO HAOA CONECT NAP 3 CAW CBC HNAP CONECT OAQ 2 CAB CBH CONECT OAR 2 CAM CBC CONECT OAS 2 CAM CBF CONECT OAT 2 CAY CBH CONECT OAU 2 CBA CBG CONECT CAV 3 CAA CAN CAZ CONECT CAW 3 OAG NAP CBB CONECT CAX 4 OAI CAL CAO HAX CONECT CAY 4 CAC OAT CAZ HAY CONECT CAZ 4 CAD CAV CAY HAZ CONECT CBA 4 CAO OAU CBE HBA CONECT CBB 4 OAJ CAW CBH HBB CONECT CBC 4 NAP OAR CBG HBC CONECT CBD 4 OAK CBE CBF HBD CONECT CBE 4 CAE CAF CBA CBD CONECT CBF 4 OAS CBD CBG HBF CONECT CBG 4 OAU CBC CBF HBG CONECT CBH 4 CAN OAQ OAT CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBG 1 CBG END HET MYL 76 HETSYN MYL (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl] HETSYN 2 MYL -8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxi HETSYN 3 MYL n-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl- HETSYN 4 MYL 4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide HETNAM MYL Mycalamide A FORMUL MYL C24 H41 N1 O10 RESIDUE MYN 24 CONECT CA 4 N C CB H4 CONECT N 3 CA HN5 HNT CONECT C 3 CA O OXT CONECT CB 4 CA CG N1 H20 CONECT CG 4 CB CD H21 H21A CONECT CD 4 CG NE H22 H22A CONECT NE 3 CD CZ HN23 CONECT CZ 3 NE N1 NZ CONECT N1 2 CB CZ CONECT NZ 3 CZ HN26 HN2A CONECT O 1 C CONECT H4 1 CA CONECT HN5 1 N CONECT HNT 1 N CONECT OXT 2 C HXT CONECT H20 1 CB CONECT H21 1 CG CONECT H21A 1 CG CONECT H22 1 CD CONECT H22A 1 CD CONECT HN23 1 NE CONECT HN26 1 NZ CONECT HN2A 1 NZ CONECT HXT 1 OXT END HET MYN 24 HETNAM MYN (2S)-amino[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-y HETNAM 2 MYN l]ethanoic acid FORMUL MYN C6 H12 N4 O2 RESIDUE MYP 83 CONECT N3 3 C21 C25 C20 CONECT C23 4 C22 C24 N4 H231 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C23 C21 H221 H222 CONECT C25 4 N3 C24 H251 H252 CONECT C24 4 C23 C25 H241 H242 CONECT C20 3 N3 O4 N2 CONECT O4 1 C20 CONECT N4 3 C23 C29 C26 CONECT C29 4 N4 C28 H291 H292 CONECT C28 4 C29 O5 H281 H282 CONECT C26 4 N4 C27 H261 H262 CONECT C27 4 C26 O5 H271 H272 CONECT O5 2 C28 C27 CONECT N2 3 C20 C12 HN2 CONECT C12 4 N2 C13 C11 H112 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C19 3 C14 C18 H19 CONECT C16 3 C15 C17 H16 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C11 3 C12 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 C7 HN1 CONECT C7 4 N1 C8 CT HC7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C8 C10 HC91 HC92 CONECT CM 3 CT S1 HCM CONECT CT 3 C7 CM HCT CONECT C4 3 C3 C5 S1 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C4 C2 HC3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT S1 4 CM C4 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT H231 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN2 1 N2 CONECT H112 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HCM 1 CM CONECT HCT 1 CT CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET MYP 83 HETNAM MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BEN HETNAM 2 MYP ZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AM HETNAM 3 MYP IDE FORMUL MYP C31 H42 N4 O5 S1 RESIDUE MYQ 15 CONECT S 2 C2 AU CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C1 3 O1 O2 C2 CONECT C2 4 S C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 O3 O4 C3 CONECT AU 1 S CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET MYQ 15 HETSYN MYQ MYOCRISIN HETNAM MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD FORMUL MYQ C4 H5 Au1 O4 S1 RESIDUE MYR 44 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET MYR 44 HETNAM MYR MYRISTIC ACID FORMUL MYR C14 H28 O2 RESIDUE MYS 47 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MYS 47 HETNAM MYS PENTADECANE FORMUL MYS C15 H32 RESIDUE MYT 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O8 C10 CONECT O8 1 C7 CONECT C9 4 C10 H91 H92 H93 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET MYT 31 HETNAM MYT METYRAPONE FORMUL MYT C14 H14 N2 O1 RESIDUE MYU 33 CONECT O20 1 C11 CONECT C11 3 O20 C12 C10 CONECT C12 3 C11 O19 C7 CONECT O19 2 C12 HO19 CONECT C10 3 C11 C13 C9 CONECT C13 3 C10 O21 C14 CONECT O21 2 C13 HO21 CONECT C9 3 C10 C16 O8 CONECT C16 3 C9 C15 H16 CONECT C15 3 C16 O22 C14 CONECT O22 2 C15 HO22 CONECT C14 3 C13 C15 O23 CONECT O23 2 C14 HO23 CONECT O8 2 C9 C7 CONECT C7 3 C12 O8 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O17 C3 CONECT O17 2 C4 HO17 CONECT C3 3 C4 O18 C2 CONECT O18 2 C3 HO18 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H16 1 C16 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H5 1 C5 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT H2 1 C2 CONECT H1 1 C1 END HET MYU 33 HETSYN MYU 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZO HETSYN 2 MYU PYRAN-4-ONE; 2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6, HETSYN 3 MYU 7-TETRAOL; QUERCETAGETIN HETNAM MYU 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN HETNAM 2 MYU -4-ONE FORMUL MYU C15 H10 O8 RESIDUE MYV 111 CONECT O11 1 C34 CONECT C34 3 O11 C33 O12 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C30 H32 CONECT C30 4 C32 C31 C21 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C21 4 C30 O8 C19 H21 CONECT O8 2 C21 C22 CONECT C22 4 O8 O10 C23 H22 CONECT O10 2 C22 C28 CONECT C28 4 O10 C29 C27 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C27 4 C28 C24 H271 H272 CONECT C24 4 C27 N C23 H24 CONECT N 3 C24 C26 C25 CONECT C26 4 N H261 H262 H263 CONECT C25 4 N H251 H252 H253 CONECT C23 4 C22 C24 O9 H23 CONECT O9 2 C23 H9 CONECT C19 4 C21 C20 C18 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C18 4 C19 C16 H181 H182 CONECT C16 4 C18 C17 C15 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C15 3 C16 O7 C14 CONECT O7 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C1 H11 CONECT O12 2 C34 C35 CONECT C35 4 O12 C36 C1 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C1 4 C11 C35 O6 C2 CONECT O6 2 C1 H6 CONECT C2 4 C1 O1 H21C H22C CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 O5 H3 CONECT C4 4 C3 O2 C6 H4 CONECT O2 2 C4 C5 CONECT C5 4 O2 H51C H52C H53C CONECT O5 2 C3 C9 CONECT C9 4 O5 C10 C8 HB CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 O4 C6 H8 CONECT O4 2 C8 HC CONECT C6 4 C4 C8 O3 HA CONECT O3 2 C6 C7 CONECT C7 4 O3 H71C H72C H73C CONECT H33 1 C33 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 O9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H6 1 O6 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT HB 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT HC 1 O4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET MYV 111 HETNAM MYV MYCINAMICIN V FORMUL MYV C37 H61 N1 O12 RESIDUE MYX 66 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C5 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT C5 4 C3 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 O3 C9 H7 CONECT O3 2 C7 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 S1 H12 CONECT N2 2 C11 C13 CONECT C13 3 N2 C14 S1 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 S2 H15 CONECT N3 2 C14 C16 CONECT C16 3 N3 C17 S2 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MYX 66 HETSYN MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL HETSYN 2 MYX -4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AM HETSYN 3 MYX IDE; MYXOTHIAZOL HETNAM MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2, HETNAM 2 MYX 4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6 HETNAM 3 MYX -DIENAMIDE FORMUL MYX C25 H33 N3 O3 S2 RESIDUE MYY 107 CONECT C38 4 C37 H381 H382 H383 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 3 C24 O10 O8 CONECT O10 1 C23 CONECT O8 2 C23 C6 CONECT C6 4 O8 C5 H6C1 H6C2 CONECT C5 4 C6 C4 O7 H5 CONECT C4 4 C5 O6 H4C1 H4C2 CONECT O6 2 C4 P CONECT P 4 O6 O4 O3 O5 CONECT O4 2 P H4 CONECT O3 2 P H3 CONECT O5 1 P CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 O4 CONECT H3 1 O3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MYY 107 HETNAM MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMIT HETNAM 2 MYY ATE FORMUL MYY C33 H65 O8 P1 RESIDUE MZ0 13 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 O7 H6 H6A CONECT O7 2 C6 HO7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO7 1 O7 END HET MZ0 13 HETSYN MZ0 4(5)-(hydroxymethyl)imidazole HETNAM MZ0 1H-imidazol-5-ylmethanol FORMUL MZ0 C4 H6 N2 O1 RESIDUE MZ1 67 CONECT O26 1 C25 CONECT C25 3 O26 C27 N24 CONECT C27 4 C25 H271 H272 H273 CONECT N24 3 C25 C22 HN24 CONECT C22 4 N24 C23 C21 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 S8 C12 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 F1 C2 CONECT F1 1 C7 CONECT C4 3 C5 F3 C3 CONECT F3 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 F2 CONECT F2 1 C2 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 C18 S1 CONECT C18 3 C15 C14 H18 CONECT C14 3 C18 C13 H14 CONECT C13 3 C14 S1 H13 CONECT S1 2 C15 C13 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN24 1 N24 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 END HET MZ1 67 HETNAM MZ1 N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYL HETNAM 2 MZ1 METHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L HETNAM 3 MZ1 -ALANINAMIDE FORMUL MZ1 C26 H28 F3 N3 O5 S2 RESIDUE MZ2 64 CONECT F26 1 C25 CONECT C25 4 F26 F28 F27 C23 CONECT F28 1 C25 CONECT F27 1 C25 CONECT C23 3 C25 C24 C22 CONECT C24 4 C23 H241 H242 H243 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 S8 C12 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 F1 C2 CONECT F1 1 C7 CONECT C4 3 C5 F3 C3 CONECT F3 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 F2 CONECT F2 1 C2 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 C18 S1 CONECT C18 3 C15 C14 H18 CONECT C14 3 C18 C13 H14 CONECT C13 3 C14 S1 H13 CONECT S1 2 C15 C13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H22 1 C22 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 END HET MZ2 64 HETNAM MZ2 (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL) HETNAM 2 MZ2 [(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TR HETNAM 3 MZ2 IFLUORO-3-METHYLBUT-2-ENAMIDE FORMUL MZ2 C26 H24 F6 N2 O4 S2 RESIDUE MZ3 71 CONECT F29 1 C26 CONECT C26 3 F29 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C28 C22 CONECT C28 4 C27 H281 H282 H283 CONECT C22 3 C23 C27 C21 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 C18 S1 CONECT C18 3 C15 C14 H18 CONECT C14 3 C18 C13 H14 CONECT C13 3 C14 S1 H13 CONECT S1 2 C15 C13 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O19 C2 CONECT O19 2 C7 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET MZ3 71 HETNAM MZ3 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULF HETNAM 2 MZ3 ONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBE HETNAM 3 MZ3 NZAMIDE FORMUL MZ3 C30 H31 F1 N2 O5 S2 RESIDUE MZ4 70 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 H2 CONECT C7 3 C2 O19 C6 CONECT O19 2 C7 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 S1 C18 CONECT S1 2 C15 C13 CONECT C13 3 S1 C14 H13 CONECT C14 3 C13 C18 H14 CONECT C18 3 C15 C14 H18 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C22 CONECT O22 1 C21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 O29 C25 CONECT O29 2 C26 HO29 CONECT C25 3 C24 C26 O28 CONECT O28 2 C25 HO28 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT HO28 1 O28 END HET MZ4 70 HETNAM MZ4 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULF HETNAM 2 MZ4 ONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAM HETNAM 3 MZ4 IDE FORMUL MZ4 C29 H30 N2 O7 S2 RESIDUE MZ5 74 CONECT O22 1 C21 CONECT C21 3 O22 C22 N20 CONECT C22 4 C21 C24 O23 H22 CONECT C24 4 C22 C26 C25 H24 CONECT C26 4 C24 H261 H262 H263 CONECT C25 4 C24 H251 H252 H253 CONECT O23 2 C22 HO23 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H1 CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 C7 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HO23 1 O23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 END HET MZ5 74 HETNAM MZ5 (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S) HETNAM 2 MZ5 -2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDRO HETNAM 3 MZ5 XY-3-METHYLBUTANAMIDE FORMUL MZ5 C27 H37 N3 O5 S2 RESIDUE MZ6 72 CONECT O22 1 C21 CONECT C21 3 O22 C22 N20 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 O27 C25 CONECT O27 2 C26 HO27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C14 4 C13 H141 H142 H143 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 N1 CONECT C3 3 C2 C4 S1 CONECT C4 3 C5 C3 H4 CONECT N1 2 C2 C1 CONECT C1 3 N1 S1 H1 CONECT S1 2 C3 C1 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 END HET MZ6 72 HETNAM MZ6 N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-ME HETNAM 2 MZ6 THYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBEN HETNAM 3 MZ6 ZAMIDE FORMUL MZ6 C29 H33 N3 O5 S2 RESIDUE MZ7 80 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 S1 CONECT C2 3 C7 C3 N1 CONECT N1 2 C2 C1 CONECT S1 2 C3 C1 CONECT C1 3 N1 S1 H1 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 N26 H22 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C22 C27 HN26 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 H291 H292 H293 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET MZ7 80 HETNAM MZ7 N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONY HETNAM 2 MZ7 L)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE FORMUL MZ7 C29 H40 N4 O5 S2 RESIDUE MZ8 69 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H1 CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 C7 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C22 CONECT O22 1 C21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C27 CONECT O27 2 C26 HO27 CONECT C27 3 C22 C26 H27 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT H27 1 C27 END HET MZ8 69 HETNAM MZ8 N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL) HETNAM 2 MZ8 AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE FORMUL MZ8 C28 H31 N3 O5 S2 RESIDUE MZ9 77 CONECT O22 1 C21 CONECT C21 3 O22 C22 N20 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O19 CONECT O19 2 C2 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MZ9 77 HETNAM MZ9 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULF HETNAM 2 MZ9 ONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE FORMUL MZ9 C28 H40 N2 O6 S1 RESIDUE MZA 53 CONECT F1 1 C7 CONECT C7 3 F1 C6 C8 CONECT C6 3 C7 C5 C11 CONECT C5 4 C6 C1 H51C H52C CONECT C1 4 C5 N1 H11C H12C CONECT N1 3 C1 C3 H1 CONECT C3 4 N1 C11 H31C H32C CONECT C11 3 C6 C3 C10 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N2 CONECT N2 3 C8 C25 C12 CONECT C25 3 N2 O3 C14 CONECT O3 1 C25 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C25 C13 N3 H14 CONECT N3 3 C14 S1 H3 CONECT S1 4 N3 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C24 C16 CONECT C24 3 C15 C23 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C23 3 C24 C18 C22 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 N3 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET MZA 53 HETNAM MZA 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINO HETNAM 2 MZA LIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMI HETNAM 3 MZA DE FORMUL MZA C23 H21 Cl1 F1 N3 O3 S1 RESIDUE MZB 25 CONECT O6 1 S6 CONECT S6 3 O6 C7 C1 CONECT C7 4 S6 H7 H7A H7B CONECT C1 4 S6 C5 C2 H1 CONECT C5 4 C1 N5 C4 H5 CONECT N5 3 C5 HN5 HN5A CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET MZB 25 HETSYN MZB MANNOSTATIN B HETNAM MZB (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopen HETNAM 2 MZB tane-1,2,3-triol FORMUL MZB C6 H13 N1 O4 S1 RESIDUE MZC 37 CONECT C1 3 C2 C6 H1 CONECT N1 3 C3 C8 HN1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C11 C13 HN2 CONECT O2 1 C17 CONECT C3 3 N1 C2 C4 CONECT N3 3 C6 C17 HN3 CONECT O3 2 C17 C18 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N3 C5 CONECT C7 3 C2 C8 C10 CONECT C8 3 N1 C7 H8 CONECT C10 4 C7 C11 H10 H10A CONECT C11 4 N2 C10 H11 H11A CONECT C13 3 N2 C14 OXT CONECT C14 4 C13 H14 H14A H14B CONECT C17 3 O2 N3 O3 CONECT C18 4 O3 H18 H18A H18B CONECT OXT 1 C13 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN1 1 N1 END HET MZC 37 HETNAM MZC methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamat HETNAM 2 MZC e FORMUL MZC C14 H17 N3 O3 RESIDUE MZH 29 CONECT N1 3 C1 C4 C5 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT O2 1 C6 CONECT C2 4 C1 C3 H2 H9 CONECT N2 3 C6 C9 C10 CONECT C3 4 C2 C4 H3 H101 CONECT C4 3 N1 C3 O3 CONECT O3 1 C4 CONECT C5 4 N1 O4 H5 H5A CONECT O4 2 C5 C10 CONECT C6 3 O2 N2 C7 CONECT C7 4 C6 C8 H7 H11 CONECT O5 1 C9 CONECT C8 4 C7 C9 H8 H12 CONECT C9 3 N2 O5 C8 CONECT C10 4 N2 O4 H10 H10A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C2 CONECT H101 1 C3 CONECT H11 1 C7 CONECT H12 1 C8 END HET MZH 29 HETNAM MZH 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione FORMUL MZH C10 H12 N2 O5 RESIDUE MZL 47 CONECT N1 3 C2 C3 N4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 C7 C8 CONECT N4 2 N1 C9 CONECT C5 3 C2 C10 H5 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C9 H7 CONECT C8 4 C3 C12 H8 H8A CONECT C9 3 N4 C7 C13 CONECT C10 3 C5 C14 H10 CONECT C11 3 C6 C14 H11 CONECT C12 4 C8 H12 H12A H12B CONECT C13 3 C9 C15 C16 CONECT C14 3 C10 C11 N17 CONECT C15 3 C13 C18 H15 CONECT C16 3 C13 N19 H16 CONECT N17 3 C14 C20 HN17 CONECT C18 3 C15 C21 H18 CONECT N19 2 C16 C21 CONECT C20 3 N17 C22 O23 CONECT C21 3 C18 N19 H21 CONECT C22 3 C20 C24 C25 CONECT O23 1 C20 CONECT C24 3 C22 C26 H24 CONECT C25 3 C22 N27 H25 CONECT C26 3 C24 C28 H26 CONECT N27 2 C25 C28 CONECT C28 3 C26 N27 H28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 END HET MZL 47 HETNAM MZL N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyr HETNAM 2 MZL idine-3-carboxamide FORMUL MZL C22 H19 N5 O1 RESIDUE MZM 23 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 S2 N3 CONECT S2 2 C1 C2 CONECT C2 3 S2 N2 N4 CONECT N2 3 C2 C5 N3 CONECT C5 4 N2 H51 H52 H53 CONECT N3 2 C1 N2 CONECT N4 3 C2 C3 HN4 CONECT C3 3 N4 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H41 H42 H43 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN4 1 N4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MZM 23 HETNAM MZM 5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL MZM C5 H9 N4 O3 S2 1+ RESIDUE MZO 29 CONECT CAA 4 OAM HAA HAAA HAAB CONECT OAM 2 CAA CAP CONECT CAP 3 OAM CAG CAF CONECT CAG 3 CAP CAO HAG CONECT CAF 3 CAP CAC HAF CONECT CAC 3 CAF CAE HAC CONECT CAE 3 CAC CAO HAE CONECT CAO 3 CAG CAE N6 CONECT N6 3 CAO C6 HN6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H2 1 C2 END HET MZO 29 HETNAM MZO N-(3-methoxyphenyl)-9H-purin-6-amine FORMUL MZO C12 H11 N5 O1 RESIDUE MZP 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' O2' C1' H2'C CONECT O2' 2 C2' H2'O CONECT C1' 4 O4' C2' N1 H1'C CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 HC2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C6 C5 CONECT C6 3 C4 O6 N6 CONECT O6 1 C6 CONECT C5 3 N1 C4 O5 CONECT N6 3 C6 HN61 HN62 CONECT O5 1 C5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H1'C 1 C1' CONECT HC2 1 C2 CONECT HN3 1 N3 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET MZP 34 HETNAM MZP 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE- HETNAM 2 MZP 5'-PHOSPHATE FORMUL MZP C9 H12 N3 O9 P1 2- RESIDUE MZR 31 CONECT N1 3 C6 HN1 HN1A CONECT O3 2 C4 HO3 CONECT C4 3 O3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET MZR 31 HETSYN MZR Mizoribine HETNAM MZR 5-hydroxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carbo HETNAM 2 MZR xamide FORMUL MZR C9 H13 N3 O6 RESIDUE MZX 29 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O17 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C1 C14 CONECT O12 2 C4 C13 CONECT C13 4 O12 H13 H13A H13B CONECT C14 4 O11 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT O17 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET MZX 29 HETNAM MZX 5,8-dimethoxy-4-methylquinolin-2(1H)-one FORMUL MZX C12 H13 N1 O3 RESIDUE MZZ 23 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C1 HN7 HN7A CONECT C8 3 C4 N9 O12 CONECT N9 3 C8 C17 C20 CONECT O12 1 C8 CONECT C17 3 N9 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N9 N19 H20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET MZZ 23 HETNAM MZZ (4-aminophenyl)-imidazol-1-yl-methanone FORMUL MZZ C10 H9 N3 O1 RESIDUE N 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' H1' H1'2 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'2 1 C1' END HET N 24 HETSYN N 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE HETNAM N ANY 5'-MONOPHOSPHATE NUCLEOTIDE FORMUL N C5 H11 O7 P1 RESIDUE N04 54 CONECT OE2 1 CD CONECT CD 3 OE2 OE1 CG CONECT OE1 2 CD HE1 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CAU CA H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO OAY HAN1 HAN2 CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAC 3 CAA CAE OAY CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAG CAE CAH CONECT CAH 3 CAF CAI HAH CONECT SBG 2 CAL CAI CONECT CAL 3 SBG NAX OBH CONECT NAX 3 CAL CAK HAX CONECT CA 4 CB C N HA CONECT CAK 3 NAX CAI OBE CONECT CAI 3 CAH SBG CAK CONECT OBE 1 CAK CONECT OAY 2 CAN CAC CONECT OBH 1 CAL CONECT HE1 1 OE1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAX 1 NAX END HET N04 54 HETNAM N04 (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-yliden HETNAM 2 N04 e)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedio HETNAM 3 N04 ic acid FORMUL N04 C23 H20 N2 O8 S1 RESIDUE N0B 79 CONECT C1 3 O2 C3 O3A CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT O2 1 C1 CONECT C3 4 C1 N4 C7 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT N4 3 C3 HN4 HN4A CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 4 C3 C9 H7 H7A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 C10 H9 H9A CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C22 HN12 CONECT O1A 1 PA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C22 3 N12 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 C32 H28 CONECT C29 3 C28 C30 H29 CONECT O2A 2 PA H2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 H30 CONECT C31 4 C26 C30 C32 H31 CONECT C32 4 C28 C31 H32 H32A CONECT O3A 2 C1 PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT H2A 1 O2A END HET N0B 79 HETNAM N0B Adenylated Norbornene FORMUL N0B C25 H36 N7 O10 P1 RESIDUE N10 36 CONECT C1 3 O2 OG N1 CONECT O2 1 C1 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 C1 CB CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 CB2 HA11 HA12 CONECT CB2 4 CA1 CG3 HB21 HB22 CONECT CG3 4 CB2 CD4 HG31 HG32 CONECT CD4 4 CG3 CG5 HD41 HD42 CONECT CG5 4 CD4 CD6 HG51 HG52 CONECT CD6 4 CG5 HD61 HD62 HD63 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN1 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD63 1 CD6 CONECT HXT 1 OXT END HET N10 36 HETNAM N10 O-[(HEXYLAMINO)CARBONYL]-L-SERINE FORMUL N10 C10 H20 N2 O4 RESIDUE N11 35 CONECT OA5 2 CE1 HOA5 CONECT CE1 4 OA5 CE2 HE1 HE1A CONECT CE2 4 CE1 CE3 HE2 HE2A CONECT CE3 4 CE2 CE4 HE3 HE3A CONECT CE4 4 CE3 CE5 HE4 HE4A CONECT CE5 4 CE4 CE6 HE5 HE5A CONECT CE6 4 CE5 S1 HE6 HE6A CONECT S1 2 CE6 CF4 CONECT CF4 3 S1 CL CF5 CONECT CL 3 CF4 NA3 CI CONECT NA3 2 CL OA2 CONECT OA2 2 NA3 NA1 CONECT NA1 2 OA2 CI CONECT CI 3 CL NA1 CF7 CONECT CF5 3 CF4 CF6 HF5 CONECT CF6 3 CF5 CF7 HF6 CONECT CF7 3 CI CF6 NA4 CONECT NA4 3 CF7 OA4 OA3 CONECT OA4 1 NA4 CONECT OA3 1 NA4 CONECT HOA5 1 OA5 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HE3 1 CE3 CONECT HE3A 1 CE3 CONECT HE4 1 CE4 CONECT HE4A 1 CE4 CONECT HE5 1 CE5 CONECT HE5A 1 CE5 CONECT HE6 1 CE6 CONECT HE6A 1 CE6 CONECT HF5 1 CF5 CONECT HF6 1 CF6 END HET N11 35 HETSYN N11 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol HETNAM N11 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-o HETNAM 2 N11 l FORMUL N11 C12 H15 N3 O4 S1 RESIDUE N12 70 CONECT C1 3 C2 O26 O27 CONECT C2 4 C1 N3 H21A H22A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C6 H4 CONECT C5 3 C4 O13 N14 CONECT C6 4 C4 C7 H61 H62 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT O13 1 C5 CONECT N14 3 C5 C15 HN14 CONECT C15 4 N14 C16 C31 C32 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 C28 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT O26 1 C1 CONECT O27 2 C1 HO27 CONECT C28 3 C23 N29 N30 CONECT N29 2 C28 HN29 CONECT N30 3 C28 H301 H302 CONECT C31 4 C15 C33 H311 H312 CONECT C32 4 C15 C34 H321 H322 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C32 C33 H341 H342 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN14 1 N14 CONECT HN18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT HN29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET N12 70 HETNAM N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}ME HETNAM 2 N12 THYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMET HETNAM 3 N12 HYL)-2-OXOETHYL]GLYCINE FORMUL N12 C24 H36 N6 O4 RESIDUE N16 41 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O CAT CONECT O 1 C CONECT N 3 CA CAR HN CONECT CAR 3 N OAB CAT CONECT OAB 1 CAR CONECT CAT 3 C CAR CAQ CONECT CAQ 3 CAT CAA NAO CONECT CAA 4 CAQ HAA HAAA HAAB CONECT NAO 3 CAQ CAV HNAO CONECT CAV 3 NAO CAL CAM CONECT CAL 3 CAV CAH HAL CONECT CAH 3 CAL CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAM HAI CONECT CAM 3 CAV CAI HAM CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAO 1 NAO CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM END HET N16 41 HETNAM N16 (3Z,5S)-5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidi HETNAM 2 N16 ne-2,4-dione FORMUL N16 C19 H18 N2 O2 RESIDUE N1C 55 CONECT O1B 2 PB HO1B CONECT PB 4 O1B O3A O2B O5D CONECT O3A 2 PB PA CONECT O2B 1 PB CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D C3D O4D H4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H1D CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3 CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' HC4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O3A O5' O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A xxCONECT HO1B 1 O1B CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H8 1 C8 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A CONECT HC3 1 C3' CONECT HC4 1 C4' END HET N1C 55 HETNAM N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE FORMUL N1C C15 H20 N4 O14 P2 RESIDUE N1H 46 CONECT C1 3 C2 N6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 N6 CN4 CONECT N6 2 C1 C5 CONECT N7 3 C1 HN71 HN72 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H311 H312 CONECT CW' 3 CV' OX' OY' CONECT OX' 2 CW' H33' CONECT OY' 1 CW' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B N5B C6B CONECT N5B 3 C5B O51 O52 CONECT O51 1 N5B CONECT O52 1 N5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H311 1 CV' CONECT H312 1 CV' CONECT H33' 1 OX' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B END HET N1H 46 HETNAM N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3' HETNAM 2 N1H -NITRO-BIPHENYL-3-YL]-ACETIC ACID FORMUL N1H C21 H16 N4 O5 RESIDUE N1L 24 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT N2 3 C2 H21N H22N CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT O1 2 C1 H1O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H1O 1 O1 CONECT H3 1 C3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6A 1 O6A END HET N1L 24 HETNAM N1L 2-AMINO-2-DEOXY-BETA-D-GLUCOPYRANURONIC ACID FORMUL N1L C6 H11 N1 O6 RESIDUE N1M 19 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 4 N H8 H8A H8B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET N1M 19 HETNAM N1M 2-iodo-N-methylbenzamide FORMUL N1M C8 H8 I1 N1 O1 RESIDUE N1T 45 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT H1' 1 C1' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HOA2 1 O2A xxCONECT HOB3 1 O3B END HET N1T 45 HETNAM N1T 1'-DEAZO-THIAMIN DIPHOSPHATE FORMUL N1T C13 H19 N3 O7 P2 S1 RESIDUE N20 46 CONECT C2 3 N1 N3 N2 CONECT O23 2 C20 H23 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 O23 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H23 1 O23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET N20 46 HETNAM N20 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE FORMUL N20 C18 H21 N5 O2 RESIDUE N21 55 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD HE2 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA SAU H CONECT OBC 1 SAU CONECT CAT 3 CAQ CAS HAT CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR SAU CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO OAY HAN1 HAN2 CONECT CAA 3 CAB CAC OAY CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAG CAE CAH CONECT CAH 3 CAF CAI HAH CONECT SBG 2 CAL CAI CONECT CAL 3 SBG NAX OBH CONECT NAX 3 CAL CAK HAX CONECT CA 4 CB C N HA CONECT CAK 3 NAX CAI OBE CONECT CAI 3 CAH SBG CAK CONECT OBE 1 CAK CONECT SAU 4 N OBC CAS OBD CONECT OBD 1 SAU CONECT OBH 1 CAL CONECT OAY 2 CAN CAA CONECT HE2 1 OE2 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAX 1 NAX END HET N21 55 HETNAM N21 (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-yliden HETNAM 2 N21 e)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedio HETNAM 3 N21 ic acid FORMUL N21 C22 H20 N2 O9 S2 RESIDUE N22 43 CONECT C8 4 C7 H8 H8A H8B CONECT C7 4 C8 C5 H7 H7A CONECT C5 3 C7 N4 C6 CONECT N4 2 C5 C3 CONECT C3 3 N4 N8 N2 CONECT N8 3 C3 HN8 HN8A CONECT N2 2 C3 C1 CONECT C1 3 N2 N7 C6 CONECT N7 3 C1 HN7 HN7A CONECT C6 3 C5 C1 C9 CONECT C9 2 C6 C10 CONECT C10 2 C9 C11 CONECT C11 4 C10 C13 H11 H11A CONECT C13 3 C11 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 O2 C16 CONECT O2 2 C17 C4 CONECT C4 4 O2 H4 H4A H4B CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O10 CONECT O10 2 C14 C2 CONECT C2 4 O10 H2 H2A H2B CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET N22 43 HETNAM N22 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimi HETNAM 2 N22 dine-2,4-diamine FORMUL N22 C17 H20 N4 O2 RESIDUE N23 36 CONECT CAO 4 CAB HAO HAOA HAOB CONECT CAB 3 CAO NAA CAC CONECT NAA 3 CAB CAE HNAA CONECT CAE 3 NAA CAR CAD CONECT CAR 3 CAE CAT HAR CONECT CAT 3 CAR CAS HAT CONECT CAS 3 CAT CAQ HAS CONECT CAQ 3 CAS CAD HAQ CONECT CAD 3 CAE CAQ CAC CONECT CAC 3 CAB CAD CAN CONECT CAN 4 CAC CAP HAN HANA CONECT CAP 4 CAN NAM HAP HAPA CONECT NAM 3 CAP CAG HNAM CONECT CAG 3 NAM OAK CAF CONECT OAK 1 CAG CONECT CAF 3 CAG CAI SAH CONECT CAI 3 CAF CAL HAI CONECT CAL 3 CAI CAJ HAL CONECT CAJ 3 CAL SAH HAJ CONECT SAH 2 CAF CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HNAA 1 NAA CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAM 1 NAM CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAJ 1 CAJ END HET N23 36 HETNAM N23 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxam HETNAM 2 N23 ide FORMUL N23 C16 H16 N2 O1 S1 RESIDUE N24 32 CONECT CAJ 3 CAN CAF HAJ CONECT CAN 3 CAJ BRAR CAU CONECT BRAR 1 CAN CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAF HAS CONECT CAF 3 CAJ CAS CAB CONECT CAB 4 CAF SAD NAA HAB CONECT SAD 2 CAB CAH CONECT CAH 4 SAD CAE HAH HAHA CONECT CAE 3 CAH OAK NAA CONECT OAK 1 CAE CONECT NAA 3 CAB CAE CAC CONECT CAC 3 NAA CAG CAI CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAG CAO CL CONECT CAO 3 CAM CAL HAO CONECT CAL 3 CAO CAI HAL CONECT CAI 3 CAC CAL OAQ CONECT OAQ 2 CAI HOAQ CONECT CL 1 CAM CONECT HAJ 1 CAJ CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAB 1 CAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HOAQ 1 OAQ END HET N24 32 HETNAM N24 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3 HETNAM 2 N24 -thiazolidin-4-one FORMUL N24 C15 H11 Br1 Cl1 N1 O2 S1 RESIDUE N25 61 CONECT C1 3 C2 C6 S10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 4 O7 H81 H82 H83 CONECT N9 3 S10 C13 C17 CONECT S10 4 C1 N9 O11 O12 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 N9 N14 C23 H13 CONECT N14 3 C13 C15 S20 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 N9 C16 H171 H172 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT S20 4 N14 O21 O22 C27 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C13 N25 O24 CONECT N25 3 C23 O26 HNP CONECT C27 3 S20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C30 C34 CONECT C34 4 O33 H341 H342 H343 CONECT O24 1 C23 CONECT O26 2 N25 HOQ CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HNP 1 N25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HOQ 1 O26 END HET N25 61 HETNAM N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHY HETNAM 2 N25 DRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE FORMUL N25 C21 H27 N3 O8 S2 RESIDUE N2A 79 CONECT C1 3 C2 C6 CL24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N13 3 C4 C14 C22 CONECT C14 3 N13 N15 O58 CONECT N15 3 C3 C14 C20 CONECT C20 4 N15 C26 C30 H20 CONECT C22 4 N13 H22 H22A H22B CONECT CL24 1 C1 CONECT C26 4 C20 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 C37 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C20 C29 H30 H30A CONECT C37 4 N28 C39 H37 H37A CONECT C39 4 C37 C41 H39 H39A CONECT C41 4 C39 N43 H41 H41A CONECT N43 3 C41 C45 C49 CONECT C45 3 N43 C46 O56 CONECT C46 3 C45 C47 C60 CONECT C47 3 C46 N48 H47 CONECT N48 2 C47 C49 CONECT C49 3 N43 N48 H49 CONECT O56 1 C45 CONECT O58 1 C14 CONECT C60 3 C46 C62 C66 CONECT C62 3 C60 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 CL73 CONECT C65 3 C64 C66 C75 CONECT C66 3 C60 C65 H66 CONECT CL73 1 C64 CONECT C75 4 C65 N77 H75 H75A CONECT N77 3 C75 C79 HN77 CONECT C79 3 N77 O81 C83 CONECT O81 1 C79 CONECT C83 3 C79 C85 C89 CONECT C85 3 C83 C86 H85 CONECT C86 3 C85 C87 H86 CONECT C87 3 C86 C88 F96 CONECT C88 3 C87 C89 H88 CONECT C89 3 C83 C88 H89 CONECT F96 1 C87 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H66 1 C66 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT HN77 1 N77 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H88 1 C88 CONECT H89 1 C89 END HET N2A 79 HETNAM N2A N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dih HETNAM 2 N2A ydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo- HETNAM 3 N2A 1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide FORMUL N2A C34 H33 Cl2 F1 N6 O3 RESIDUE N2B 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET N2B 18 HETNAM N2B ETHYLBENZENE FORMUL N2B C8 H10 RESIDUE N2C 20 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG HD1 HD2 HD3 CONECT CN 4 N HN1 HN2 HN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HXT 1 OXT END HET N2C 20 HETNAM N2C N,S-DIMETHYLCYSTEINE FORMUL N2C C5 H11 N1 O2 S1 RESIDUE N2D 79 CONECT C1 3 C2 CL2 C6 CONECT C2 3 C1 C3 H2 CONECT CL2 1 C1 CONECT C3 3 C2 C4 N15 CONECT CL3 1 C62 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N13 3 C4 C14 C22 CONECT C14 3 N13 N15 O24 CONECT N15 3 C3 C14 C26 CONECT C22 4 N13 H22 H22A H22B CONECT O24 1 C14 CONECT C26 4 N15 C28 C32 H26 CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C31 C39 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C26 C31 H32 H32A CONECT C39 4 N30 C41 H39 H39A CONECT C41 4 C39 C43 H41 H41A CONECT C43 4 C41 N45 H43 H43A CONECT N45 3 C43 N47 C51 CONECT N47 2 N45 C48 CONECT C48 3 N47 C49 C58 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 N45 C50 O71 CONECT C58 3 C48 C60 C64 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 CL3 C61 C63 CONECT C63 3 C62 C64 C75 CONECT C64 3 C58 C63 H64 CONECT O71 1 C51 CONECT C75 4 C63 N77 H75 H75A CONECT N77 3 C75 C79 HN77 CONECT C79 3 N77 C81 O94 CONECT C81 3 C79 C83 C87 CONECT C83 3 C81 C84 H83 CONECT C84 3 C83 C85 H84 CONECT C85 3 C84 C86 H85 CONECT C86 3 C85 C87 H86 CONECT C87 3 C81 C86 H87 CONECT O94 1 C79 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H64 1 C64 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT HN77 1 N77 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H87 1 C87 END HET N2D 79 HETNAM N2D N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dih HETNAM 2 N2D ydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo- HETNAM 3 N2D 1,6-dihydropyridazin-3-yl)benzyl]benzamide FORMUL N2D C34 H34 Cl2 N6 O3 RESIDUE N2G 56 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P CAN CONECT CAZ 3 CAK CAY CAV CONECT CAK 3 CAZ CAF HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAI HAE CONECT CAI 3 CAE CAY HAI CONECT CAY 3 CAZ CAI CAJ CONECT CAJ 3 CAY CAG HAJ CONECT CAG 3 CAJ CAH HAG CONECT CAH 3 CAG CAV HAH CONECT CAV 3 CAZ CAH CAM CONECT CAM 4 CAV N2 HAM1 HAM2 CONECT N2 3 CAM C2 H2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBE CONECT CBE 4 N9 OAU CAO HBE CONECT OAU 2 CBE CBD CONECT CAO 4 CBE CBC HAO1 HAO2 CONECT CBC 4 CAO CBD O3' HBC CONECT CBD 4 OAU CBC CAN HBD CONECT CAN 4 O5' CBD HAN1 HAN2 CONECT O3' 2 CBC H3' xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT HBE 1 CBE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT H3' 1 O3' END HET N2G 56 HETNAM N2G 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydro HETNAM 2 N2G gen phosphate) FORMUL N2G C21 H22 N5 O7 P1 RESIDUE N2I 21 CONECT C1B 3 N1B H1 H2 CONECT N1B 2 C1B C2 CONECT C2 3 N1B C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C4A C1 C8 CONECT C1 3 C2 C8A H5 CONECT C5 3 C4A C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C8A C7 H9 CONECT H1 1 C1B CONECT H2 1 C1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 END HET N2I 21 HETNAM N2I N-(naphthalen-2-yl)methanimine FORMUL N2I C11 H9 N1 RESIDUE N2M 24 CONECT S 4 O1S O2S O3S C2 CONECT O1S 2 S H1S CONECT O2S 1 S CONECT O3S 1 S CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N 3 C5 HN1 HN2 CONECT H1S 1 O1S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N CONECT HN2 1 N END HET N2M 24 HETNAM N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE FORMUL N2M C10 H9 N1 O3 S1 RESIDUE N2O 3 CONECT O3 1 N2 CONECT N2 2 O3 N1 CONECT N1 1 N2 END HET N2O 3 HETSYN N2O NITROGEN OXIDE HETNAM N2O NITROUS OXIDE FORMUL N2O N2 O1 RESIDUE N2P 21 CONECT C1 4 C2 NE2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT NE2 3 C1 HE21 HE22 CONECT C5 4 C4 N1 H5C1 H5C2 CONECT N1 3 C5 H1N1 H1N2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET N2P 21 HETNAM N2P PENTANE-1,5-DIAMINE FORMUL N2P C5 H14 N2 RESIDUE N2T 54 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C8 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C8 3 N12 N1 O2 CONECT N1 3 C8 C35 C26 CONECT C35 4 N1 C15 C12 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C9 H151 H152 CONECT C26 4 N1 H261 H262 H263 CONECT C12 4 C35 C16 H121 H122 CONECT C9 4 C15 N2 H91 H92 CONECT C16 4 C12 N2 H161 H162 CONECT N2 3 C9 C16 HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H35 1 C35 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN2 1 N2 END HET N2T 54 HETNAM N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERID HETNAM 2 N2T IN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N2T C23 H25 F2 N3 O1 RESIDUE N30 65 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 N53 H531 H532 CONECT N53 3 C53 HN1 HN2 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HN1 1 N53 CONECT HN2 1 N53 END HET N30 65 HETNAM N30 (1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-AMINO-5-DEOXY-BETA-D HETNAM 2 N30 -RIBOFURANOSYL)OXY]-3-HYDROXYCYCLOHEXYL 2-AMINO-2-DEOXY HETNAM 3 N30 -ALPHA-D-GLUCOPYRANOSIDE FORMUL N30 C17 H34 N4 O10 RESIDUE N32 58 CONECT C1 4 C10 C15 C29 H1 CONECT O19 1 C5 CONECT O20 1 C11 CONECT N28 3 C11 C24 H2 CONECT C11 3 O20 N28 C2 CONECT C2 4 C11 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 4 C7 C9 C14 C28 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C1 C9 H10 H11 CONECT C14 4 C8 C15 H12 H13 CONECT C15 3 C1 C14 C17 CONECT C17 3 C15 H14 H15 CONECT C18 4 C4 H16 H17 H18 CONECT C28 4 C8 C29 H19 H20 CONECT C29 4 C1 C28 H21 H22 CONECT O30 2 C25 H23 CONECT O31 2 C23 H24 CONECT O32 2 C21 H25 CONECT O33 1 C21 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1 1 C1 CONECT H2 1 N28 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 O30 CONECT H24 1 O31 CONECT H25 1 O32 CONECT H26 1 C26 CONECT H27 1 C27 END HET N32 58 HETSYN N32 Platencin HETNAM N32 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methyli HETNAM 2 N32 dene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphtha HETNAM 3 N32 len-8-yl]propanoyl}amino)benzoic acid FORMUL N32 C24 H27 N1 O6 RESIDUE N33 73 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 C77 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 HO52 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O13 C23 O53 H13 CONECT O13 2 C13 HO13 CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 H231 H232 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C77 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C77 4 O31 O33 H771 H772 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT HO52 1 O52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H23 1 C23 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H771 1 C77 CONECT H772 1 C77 END HET N33 73 HETNAM N33 (2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO- HETNAM 2 N33 2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXY HETNAM 3 N33 L]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4 HETNAM 4 N33 -YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2 HETNAM 5 N33 ,5-DIOL FORMUL N33 C19 H38 N4 O12 RESIDUE N34 63 CONECT C4 3 C6 N22 C1 CONECT C5 3 N26 C2 C3 CONECT C6 3 C4 C3 S33 CONECT C7 3 C8 C10 C9 CONECT C8 3 C7 C14 O32 CONECT C10 3 C7 O27 N24 CONECT C13 4 N25 C11 H13 H13A CONECT C15 4 C21 H15 H15A H15B CONECT C17 4 C21 H17 H17A H17B CONECT C20 4 N24 C19 H20 H20A CONECT C21 4 C15 C17 C19 C16 CONECT O31 1 S34 CONECT S34 4 O31 O30 C18 N26 CONECT O30 1 S34 CONECT C18 4 S34 H18 H18A H18B CONECT N26 3 C5 S34 HN26 CONECT C2 3 C5 C1 H2 CONECT C3 3 C5 C6 H3 CONECT S33 4 C6 O28 O29 N23 CONECT O28 1 S33 CONECT O29 1 S33 CONECT N23 3 S33 C9 HN23 CONECT C9 3 C7 N23 N22 CONECT N22 2 C4 C9 CONECT C1 3 C4 C2 H1 CONECT O27 1 C10 CONECT N24 3 C10 C20 N25 CONECT N25 3 C13 N24 C14 CONECT C11 4 C13 C12 H11 H11A CONECT C14 4 C8 N25 C12 H14 CONECT C12 4 C11 C14 H12 H12A CONECT O32 2 C8 HO32 CONECT C19 4 C20 C21 H19 H19A CONECT C16 4 C21 H16 H16A H16B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN26 1 N26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN23 1 N23 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET N34 63 HETSYN N34 N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4 HETSYN 2 N34 a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-diox HETSYN 3 N34 ido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide HETNAM N34 N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6 HETNAM 2 N34 ,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1, HETNAM 3 N34 2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methane HETNAM 4 N34 sulfonamide FORMUL N34 C21 H29 N5 O6 S2 RESIDUE N35 63 CONECT C4 3 C6 N22 C1 CONECT C5 3 N27 C2 C3 CONECT C6 3 C4 C3 S34 CONECT C7 3 C8 C9 C11 CONECT C8 3 C7 C10 O33 CONECT C10 3 C8 N23 N25 CONECT C13 4 C15 C12 H13 H13A CONECT C15 4 C13 N25 H15 H15A CONECT C17 4 C21 H17 H17A H17B CONECT C20 4 N26 C19 H20 H20A CONECT C21 4 C17 C19 C16 H21 CONECT O32 1 S35 CONECT S35 4 O32 O31 C18 N27 CONECT O31 1 S35 CONECT C18 4 S35 H18 H18A H18B CONECT N27 3 C5 S35 HN27 CONECT C2 3 C5 C1 H2 CONECT C3 3 C5 C6 H3 CONECT S34 4 C6 O29 O30 N24 CONECT O29 1 S34 CONECT O30 1 S34 CONECT N24 3 S34 C9 HN24 CONECT C9 3 C7 N24 N22 CONECT N22 2 C4 C9 CONECT C1 3 C4 C2 H1 CONECT C11 3 C7 O28 N26 CONECT O28 1 C11 CONECT N26 3 C20 C11 N23 CONECT C19 4 C20 C21 H19 H19A CONECT C16 4 C21 H16 H16A H16B CONECT N23 2 C10 N26 CONECT O33 2 C8 HO33 CONECT N25 3 C10 C15 C14 CONECT C14 4 N25 C12 H14 H14A CONECT C12 4 C13 C14 H12 H12A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN27 1 N27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN24 1 N24 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO33 1 O33 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 END HET N35 63 HETSYN N35 N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1 HETSYN 2 N35 -yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1 HETSYN 3 N35 lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide HETNAM N35 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1- HETNAM 2 N35 yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benz HETNAM 3 N35 othiadiazin-7-yl}methanesulfonamide FORMUL N35 C21 H28 N6 O6 S2 RESIDUE N3A 59 CONECT C1 4 C10 C15 C29 H1 CONECT O19 1 C5 CONECT O20 1 C11 CONECT N28 3 C11 C24 HN28 CONECT C11 3 O20 N28 C2 CONECT C2 4 C11 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 C28 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C1 C9 H10 H10A CONECT C14 4 C8 C15 H14 H14A CONECT C15 3 C1 C14 C17 CONECT C17 3 C15 H17 H17A CONECT C18 4 C4 H18 H18A H18B CONECT C28 4 C8 C29 O34 H28 CONECT C29 4 C1 C28 H29 H29A CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 2 C21 HO32 CONECT O33 1 C21 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O34 2 C28 HO34 CONECT H1 1 C1 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO34 1 O34 END HET N3A 59 HETSYN N3A Platencin A1 HETNAM N3A 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-met HETNAM 2 N3A hyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a- HETNAM 3 N3A ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid FORMUL N3A C24 H27 N1 O7 RESIDUE N3B 60 CONECT C1 3 C2 C6 HA1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 HA2 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 HB2 CONECT F7 1 C2 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD1 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 HD2 CONECT C13 3 C8 C12 HC2 CONECT C14 3 C11 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 S17 H47 CONECT S17 4 N16 C18 O24 O25 CONECT C18 3 S17 C19 C23 CONECT C19 3 C18 C20 HG CONECT C20 3 C19 C21 N26 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 HF CONECT C23 3 C18 C22 HE CONECT O24 1 S17 CONECT O25 1 S17 CONECT N26 3 C20 O27 O28 CONECT O27 1 N26 CONECT O28 1 N26 CONECT N29 3 C21 C30 H51 CONECT C30 4 N29 C31 HH1 HH2 CONECT C31 4 C30 S32 HI1 HI2 CONECT S32 2 C31 C33 CONECT C33 3 S32 C34 C38 CONECT C34 3 C33 C35 HJ1 CONECT C35 3 C34 C36 HK1 CONECT C36 3 C35 C37 HL CONECT C37 3 C36 C38 HK2 CONECT C38 3 C33 C37 HJ2 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HB2 1 C6 CONECT HC1 1 C9 CONECT HD1 1 C10 CONECT HD2 1 C12 CONECT HC2 1 C13 CONECT H47 1 N16 CONECT HG 1 C19 CONECT HF 1 C22 CONECT HE 1 C23 CONECT H51 1 N29 CONECT HH1 1 C30 CONECT HH2 1 C30 CONECT HI1 1 C31 CONECT HI2 1 C31 CONECT HJ1 1 C34 CONECT HK1 1 C35 CONECT HL 1 C36 CONECT HK2 1 C37 CONECT HJ2 1 C38 END HET N3B 60 HETNAM N3B N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[ HETNAM 2 N3B 2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE FORMUL N3B C27 H22 F1 N3 O5 S2 RESIDUE N3C 101 CONECT O34 1 N33 CONECT N33 3 O34 O33 C33 CONECT O33 1 N33 CONECT C33 3 N33 C32 C34 CONECT C32 3 C33 N35 C31 CONECT N35 3 C32 C36 HN35 CONECT C36 4 N35 C41 C37 H36 CONECT C41 4 C36 S42 H411 H412 CONECT S42 2 C41 C43 CONECT C43 3 S42 C48 C44 CONECT C48 3 C43 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 3 C43 C45 H44 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C40 C39 CONECT C40 4 N39 H401 H402 H403 CONECT C39 4 N39 H391 H392 H393 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 S28 CONECT S28 4 C29 O28 O29 N27 CONECT O28 1 S28 CONECT O29 1 S28 CONECT N27 3 S28 C26 HN27 CONECT C26 3 N27 O26 C23 CONECT O26 1 C26 CONECT C23 3 C26 C22 C24 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 N17 CONECT N17 3 C20 C16 C18 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N14 H191 H192 CONECT N14 3 C15 C19 C13 CONECT C13 4 N14 C12 H131 H132 CONECT C12 3 C13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H34 1 C34 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET N3C 101 HETSYN N3C ABT-737 HETNAM N3C 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N- HETNAM 2 N3C {[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROP HETNAM 3 N3C YL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE FORMUL N3C C42 H45 Cl1 N6 O5 S2 RESIDUE N3D 18 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 H6 H6A H6B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET N3D 18 HETNAM N3D N-methylpropane-1,3-diamine FORMUL N3D C4 H12 N2 RESIDUE N3E 46 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N7 H3' CONECT N7 3 C3' C13 C8 CONECT C13 4 N7 C12 H131 H132 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C13 C10 H121 H122 CONECT C11 3 C10 O13 O12 CONECT O13 2 C11 H13 CONECT O12 1 C11 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 O13 END HET N3E 46 HETSYN N3E 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE HETNAM N3E 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFU HETNAM 2 N3E RANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE FORMUL N3E C15 H21 N3 O7 RESIDUE N3F 38 CONECT NAA 3 CAR HNAA HNAB CONECT OAB 1 CAQ CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAD CAT HAI CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 CAN CAS HAK CONECT CAL 3 CAO CAS HAL CONECT CAM 3 CAG CAV HAM CONECT CAN 3 CAK CAU HAN CONECT CAO 3 CAL CAU HAO CONECT NAP 3 CAS CAV HNAP CONECT CAQ 3 OAB CAT CAU CONECT CAR 3 NAA CAH CAV CONECT CAS 3 CAK CAL NAP CONECT CAT 3 CAI CAJ CAQ CONECT CAU 3 CAN CAO CAQ CONECT CAV 3 CAM NAP CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP END HET N3F 38 HETNAM N3F {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone FORMUL N3F C19 H16 N2 O1 RESIDUE N3H 58 CONECT C4 3 C10 C1 H4 CONECT C5 3 C8 C9 H5 CONECT C6 3 S33 C1 H6 CONECT C7 3 C9 N22 C2 CONECT C8 3 C5 N26 C3 CONECT C10 3 C4 C11 S33 CONECT C13 3 C12 O32 C11 CONECT C15 3 C12 O27 N25 CONECT C17 4 C21 H17 H17A H17B CONECT C20 4 N25 C19 H20 H20A CONECT C21 4 C17 C19 C16 H21 CONECT O31 1 S35 CONECT S35 4 O31 O30 C18 N26 CONECT O30 1 S35 CONECT C18 4 S35 H18 H18A H18B CONECT N26 3 C8 S35 HN26 CONECT C3 3 C8 C2 H3 CONECT C9 3 C5 C7 S34 CONECT S34 4 C9 O28 O29 N24 CONECT O28 1 S34 CONECT O29 1 S34 CONECT N24 3 S34 C14 HN24 CONECT C14 3 N24 N22 C12 CONECT N22 2 C7 C14 CONECT C2 3 C7 C3 H2 CONECT C12 3 C13 C15 C14 CONECT O32 2 C13 HO32 CONECT O27 1 C15 CONECT N25 3 C15 C20 N23 CONECT C19 4 C20 C21 H19 H19A CONECT C16 4 C21 H16 H16A H16B CONECT N23 2 N25 C11 CONECT C11 3 C10 C13 N23 CONECT S33 2 C6 C10 CONECT C1 3 C4 C6 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN26 1 N26 CONECT H3 1 C3 CONECT HN24 1 N24 CONECT H2 1 C2 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H1 1 C1 END HET N3H 58 HETSYN N3H N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl HETSYN 2 N3H -2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothi HETSYN 3 N3H adiazin-7-yl}methanesulfonamide HETNAM N3H N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl HETNAM 2 N3H -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzot HETNAM 3 N3H hiadiazin-7-yl}methanesulfonamide FORMUL N3H C21 H23 N5 O6 S3 RESIDUE N3M 21 CONECT CAA 4 CAI HAA HAAA HAAB CONECT NAB 3 CAJ HNAB HNAA CONECT OAC 1 CAI CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAJ HAE CONECT CAF 3 CAD CAK HAF CONECT CAG 3 CAJ CAK HAG CONECT NAH 3 CAI CAK HNAH CONECT CAI 3 CAA OAC NAH CONECT CAJ 3 NAB CAE CAG CONECT CAK 3 CAF CAG NAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAH 1 NAH END HET N3M 21 HETNAM N3M N-(3-aminophenyl)acetamide FORMUL N3M C8 H10 N2 O1 RESIDUE N3P 38 CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAJ CAS HAH CONECT CAI 3 CAK CAS HAI CONECT CAJ 3 CAH CAT HAJ CONECT CAK 3 CAI CAT HAK CONECT CAL 3 CAF CAW HAL CONECT CAM 3 CAG CAX HAM CONECT CAN 3 CAU CAW HAN CONECT CAO 3 CAV CAX HAO CONECT CAR 3 CAV NAP OAA CONECT CAS 3 CAH CAI CLA CONECT CAT 3 CAJ CAK NAP CONECT CAU 3 CAN CAV OAQ CONECT CAV 3 CAO CAR CAU CONECT CAW 3 CAL CAN CAX CONECT CAX 3 CAM CAO CAW CONECT NAP 3 CAR CAT HNAP CONECT OAA 1 CAR CONECT OAB 1 PAY CONECT OAC 2 PAY HOAC CONECT OAD 2 PAY HOAD CONECT OAQ 2 CAU PAY CONECT CLA 1 CAS CONECT PAY 4 OAB OAC OAD OAQ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP xxCONECT HOAC 1 OAC xxCONECT HOAD 1 OAD END HET N3P 38 HETNAM N3P N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOX HETNAM 2 N3P AMIDE FORMUL N3P C17 H13 Cl1 N1 O5 P1 RESIDUE N3T 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 C3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HOA2 1 O2A xxCONECT HOB3 1 O3B END HET N3T 45 HETNAM N3T 3'-DEAZO-THIAMIN DIPHOSPHATE FORMUL N3T C13 H19 N3 O7 P2 S1 RESIDUE N41 49 CONECT C2 3 N1 N3 N2 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N25 3 C23 H251 H252 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT C23 3 C20 N25 O24 CONECT C8 3 N7 N9 H8 CONECT O24 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 CONECT H8 1 C8 END HET N41 49 HETNAM N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE FORMUL N41 C19 H22 N6 O2 RESIDUE N44 59 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C4 C14 H8 CONECT C9 3 C5 C15 H9 CONECT C10 3 C11 C16 H10 CONECT C11 3 C10 C17 H11 CONECT C12 3 C6 C15 C21 CONECT C13 3 C16 C18 C22 CONECT C14 3 C7 C8 C24 CONECT C15 3 C9 C12 C25 CONECT C16 3 C10 C13 C26 CONECT C17 3 C11 C18 O33 CONECT C18 3 C13 C17 O34 CONECT C19 3 C20 H19 H19A CONECT C20 3 C19 C27 H20 CONECT C21 3 C12 N28 O31 CONECT C22 3 C13 O30 O32 CONECT C23 4 O33 O34 H23 H23A CONECT C24 4 C14 N28 H24 H24A CONECT C25 4 C15 N29 H25 H25A CONECT C26 4 C16 N29 H26 H26A CONECT C27 4 C20 N29 H27 H27A CONECT N28 3 C21 C24 HN28 CONECT N29 3 C25 C26 C27 CONECT O30 1 C22 CONECT O31 1 C21 CONECT O32 1 C22 CONECT O33 2 C17 C23 CONECT O34 2 C18 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET N44 59 HETNAM N44 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}me HETNAM 2 N44 thyl)-1,3-benzodioxole-4-carboxylate FORMUL N44 C27 H25 N2 O5 1- RESIDUE N4B 24 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET N4B 24 HETNAM N4B N-BUTYLBENZENE FORMUL N4B C10 H14 RESIDUE N4D 45 CONECT C13 3 C15 C19 C5 CONECT C18 3 C12 N26 O27 CONECT C17 3 C11 N23 N25 CONECT C16 3 C11 N22 N24 CONECT C15 3 C13 C8 N25 CONECT C19 4 C13 H19 H19A H19B CONECT C20 4 N26 H20 H20A H20B CONECT C11 3 C17 C16 C9 CONECT C12 3 C18 C4 C8 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C12 C5 H4 CONECT C5 3 C13 C4 H5 CONECT C6 3 C2 C14 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C15 C12 H8 CONECT C9 3 C11 N21 H9 CONECT C10 3 N22 N23 H10 CONECT C14 3 C6 C7 N24 CONECT N21 2 C9 N24 CONECT N22 2 C16 C10 CONECT N23 2 C17 C10 CONECT N24 3 C16 C14 N21 CONECT N25 3 C17 C15 HN25 CONECT N26 3 C18 C20 HN26 CONECT O27 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN25 1 N25 CONECT HN26 1 N26 END HET N4D 45 HETNAM N4D N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4 HETNAM 2 N4D -yl)amino]benzamide FORMUL N4D C20 H18 N6 O1 RESIDUE N4E 26 CONECT O 1 C CONECT C 3 O CM N CONECT CM 4 C HM HMA HMB CONECT N 3 C C1 HN CONECT C1 3 N C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT O4 2 C4 C12 CONECT C12 4 O4 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT HN 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET N4E 26 HETSYN N4E phenacetin HETNAM N4E N-(4-ethoxyphenyl)acetamide FORMUL N4E C10 H13 N1 O2 RESIDUE N4I 65 CONECT C1 4 C2 C5 N6 H1 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 N4 H3 H3A CONECT C4 3 C26 C32 C34 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 H5 H5A CONECT C6 3 C8 C9 H6 CONECT N6 3 C1 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C6 C7 C13 CONECT C9 3 C6 O10 C11 CONECT O10 2 C9 HO10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C23 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C24 CONECT C17 4 C16 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT N21 3 C2 C22 S27 CONECT C22 4 N21 C23 H22 H22A CONECT C23 3 C14 C22 C25 CONECT C24 3 C16 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 3 C4 N28 O33 CONECT S27 4 N21 O28 O29 C30 CONECT N28 3 C26 HN28 HN2A CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 3 S27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C4 C31 H32 CONECT O33 1 C26 CONECT C34 3 C4 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET N4I 65 HETNAM N4I 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[ HETNAM 2 N4I 4-(trifluoromethyl)benzyl]sulfamoyl)benzamide FORMUL N4I C26 H27 F3 N4 O4 S1 RESIDUE N4M 98 CONECT N2 3 C6 C3 H44 CONECT C6 3 N2 C7 C9 CONECT C7 3 C6 N4 N3 CONECT N4 3 C7 C8 H45 CONECT C8 3 N4 N6 N5 CONECT N6 3 C8 H1 H2 CONECT N5 2 C8 C9 CONECT C9 3 C6 N5 O1 CONECT O1 1 C9 CONECT N3 3 C7 C2 H3 CONECT C2 4 N3 C1 C3 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C3 4 N2 C2 C4 H8 CONECT C4 4 C3 C31 N1 H9 CONECT C31 4 C4 H10 H11 H12 CONECT N1 3 C4 C10 H13 CONECT C10 3 N1 C11 C15 CONECT C11 3 C10 C12 H14 CONECT C12 3 C11 C13 H15 CONECT C15 3 C10 C14 H16 CONECT C14 3 C15 C13 H17 CONECT C13 3 C12 C14 C16 CONECT C16 4 C13 C17 H18 H19 CONECT C17 4 C16 O16 C18 H20 CONECT O16 2 C17 H21 CONECT C18 4 C17 O15 C19 H22 CONECT O15 2 C18 H23 CONECT C19 4 C18 O14 C20 H24 CONECT O14 2 C19 H25 CONECT C20 4 C19 O2 H26 H27 CONECT O2 2 C20 C21 CONECT C21 4 O2 C22 O3 H28 CONECT C22 4 C21 O13 C23 H29 CONECT O13 2 C22 H30 CONECT C23 4 C22 O12 C24 H31 CONECT O12 2 C23 H32 CONECT O3 2 C21 C24 CONECT C24 4 C23 O3 C25 H33 CONECT C25 4 C24 O4 H34 H35 CONECT O4 2 C25 P CONECT P 4 O4 O5 O6 O7 CONECT O5 1 P CONECT O6 2 P H36 CONECT O7 2 P C26 CONECT C26 4 O7 C30 C27 H37 CONECT C30 3 C26 O10 O11 CONECT O10 1 C30 CONECT O11 2 C30 H38 CONECT C27 4 C26 C28 H39 H40 CONECT C28 4 C27 C29 H41 H42 CONECT C29 3 C28 O9 O8 CONECT O9 2 C29 H43 CONECT O8 1 C29 CONECT H1 1 N6 CONECT H2 1 N6 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 N1 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C15 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 O16 CONECT H22 1 C18 CONECT H23 1 O15 CONECT H24 1 C19 CONECT H25 1 O14 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 O13 CONECT H31 1 C23 CONECT H32 1 O12 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C25 xxCONECT H36 1 O6 CONECT H37 1 C26 CONECT H38 1 O11 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C28 CONECT H42 1 C28 CONECT H43 1 O9 CONECT H44 1 N2 CONECT H45 1 N4 CONECT H3 1 N3 END HET N4M 98 HETSYN N4M Tetrahydromethanopterin HETNAM N4M 1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7 HETNAM 2 N4M ,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5 HETNAM 3 N4M -O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)ph HETNAM 4 N4M osphoryl]-alpha-D-ribofuranosyl}-D-xylitol FORMUL N4M C30 H45 N6 O16 P1 RESIDUE N4T 46 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C8 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C8 3 N12 C7 O2 CONECT C7 4 C8 C35 N1 H7 CONECT C35 4 C7 C15 C12 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C12 H151 H152 CONECT N1 3 C7 HN11 HN12 CONECT C12 4 C35 C15 H121 H122 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H7 1 C7 CONECT H35 1 C35 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 END HET N4T 46 HETNAM N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHE HETNAM 2 N4T NYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE FORMUL N4T C21 H20 F2 N2 O1 RESIDUE N50 33 CONECT N1 2 C1 C5 CONECT O1 2 C01 C1 CONECT C01 4 O1 H1 H2 H3 CONECT O2 2 C02 C2 CONECT C02 4 O2 H4 H5 H6 CONECT N2 2 C1 C2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H7 H8 H9 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H10 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 O3 H13 H14 CONECT C14 4 C12 O4 H15 H16 CONECT O3 2 C13 H17 CONECT O4 2 C14 H18 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C02 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 O3 CONECT H18 1 O4 END HET N50 33 HETNAM N50 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]pr HETNAM 2 N50 opane-1,3-diol FORMUL N50 C11 H16 N2 O4 RESIDUE N53 78 CONECT C1 3 C2 C6 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C39 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O41 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C18 C37 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C20 C24 C34 CONECT C20 4 N19 C21 C37 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C36 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C25 3 C28 N29 C42 CONECT C26 4 N27 C42 H261 H262 CONECT N27 3 C26 C28 C34 CONECT C28 4 C25 N27 C32 C33 CONECT N29 2 C25 N30 CONECT N30 3 N29 C31 H30 CONECT C31 3 N30 N38 C42 CONECT C32 4 C28 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT C34 3 N19 N27 O35 CONECT O35 1 C34 CONECT C36 4 N22 H361 H362 H363 CONECT C37 4 C13 C20 H371 H372 CONECT N38 3 C31 C39 H38 CONECT C39 3 C7 N38 O40 CONECT O40 1 C39 CONECT O41 2 C1 C9 CONECT C42 3 C25 C26 C31 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H30 1 N30 CONECT H38 1 N38 END HET N53 78 HETNAM N53 N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)pipera HETNAM 2 N53 zin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl HETNAM 3 N53 ]-3-phenoxy-benzamide FORMUL N53 C33 H36 N6 O3 RESIDUE N5A 40 CONECT N53 3 C52 H531 H532 CONECT C52 4 N53 C51 H521 H522 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET N5A 40 HETSYN N5A (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL HETSYN 2 N5A )-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE HETNAM N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE FORMUL N5A C12 H17 N7 O4 RESIDUE N5B 30 CONECT C1 3 C2 C3 N4 CONECT C2 4 C1 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT N4 2 C1 N8 CONECT C5 4 C2 C6 H5C1 H5C2 CONECT C6 4 C2 C5 H6C1 H6C2 CONECT C7 3 C3 N8 N9 CONECT N8 3 N4 C7 H8 CONECT N9 3 C7 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 3 C10 C13 C14 CONECT O12 1 C10 CONECT C13 3 C11 C15 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 N8 CONECT H9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET N5B 30 HETNAM N5B N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE FORMUL N5B C13 H13 N3 O1 RESIDUE N5C 47 CONECT O4 1 N5 CONECT N5 3 O4 O3 C5 CONECT O3 1 N5 CONECT C5 3 N5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G xxCONECT HO3G 1 O3G END HET N5C 47 HETNAM N5C 5-nitrocytidine 5'-(tetrahydrogen triphosphate) FORMUL N5C C9 H15 N4 O16 P3 RESIDUE N5F 47 CONECT OAM 2 PAT HOAM CONECT PAT 4 OAM OAZ OAU OAS CONECT OAZ 2 PAT HOAZ CONECT OAU 1 PAT CONECT OAS 2 PAT CAR CONECT CAR 4 OAS CAQ HAR HARA CONECT CAQ 3 CAR CAY CAP CONECT CAY 3 CAQ NAX HAY CONECT NAX 2 CAY CAW CONECT CAW 3 NAX CAV CAO CONECT CAV 4 CAW HAV HAVA HAVB CONECT CAO 3 CAW OAN CAP CONECT OAN 2 CAO HOAN CONECT CAP 3 CAQ CAO CAK CONECT CAK 4 CAP N HAK HAKA CONECT N 3 CAK CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT CB 4 CA CAG HB HBA CONECT CAG 4 CB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH OAB OAJ CONECT OAB 1 CAI CONECT OAJ 2 CAI HOAJ xxCONECT HOAM 1 OAM xxCONECT HOAZ 1 OAZ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HOAN 1 OAN CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HN 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAJ 1 OAJ END HET N5F 47 HETNAM N5F (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 N5F ridin-4-yl}methyl)amino]hexanedioic acid FORMUL N5F C14 H21 N2 O9 P1 RESIDUE N5G 76 CONECT N1 3 C2 C8A HN1 CONECT C2 4 N1 NA2 N3 H2 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4A H4 CONECT O4 2 C4 HO4 CONECT C4A 4 C4 N5 C8A H4A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 4 N1 C4A N8 H8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 C14 HN10 CONECT C11 4 C12 C16 C H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N10 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HOE1 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 O3 HP1 H38 CONECT O3 2 CP1 P1 CONECT P1 4 O3 O8 O9 O10 CONECT O8 2 P1 H39 CONECT O9 1 P1 CONECT O10 2 P1 H40 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 CONECT HO2 1 O2 CONECT HP1 1 CP1 CONECT H38 1 CP1 xxCONECT H39 1 O8 xxCONECT H40 1 O10 END HET N5G 76 HETNAM N5G N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[ HETNAM 2 N5G (phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amin HETNAM 3 N5G o]cyclohexyl}carbonyl)-L-glutamic acid FORMUL N5G C20 H38 N7 O10 P1 RESIDUE N5I 39 CONECT O3P 2 P HOP3 CONECT OR2 1 NRO CONECT NRO 3 OR2 OR1 CZ3 CONECT OR1 1 NRO CONECT CZ3 3 NRO CE3 CH2 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CE3 CE2 CG CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 C1' CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT C1' 4 NE1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O2P O1P CONECT O2P 2 P HOP2 CONECT O1P 1 P xxCONECT HOP3 1 O3P CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P END HET N5I 39 HETSYN N5I 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE HETNAM N5I 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 N5I -5-NITRO-1H-INDOLE FORMUL N5I C13 H15 N2 O8 P1 RESIDUE N5M 37 CONECT O4 1 N5 CONECT N5 3 O4 O3 C5 CONECT O3 1 N5 CONECT C5 3 N5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 1 P CONECT OP1 2 P HOP1 CONECT OP3 2 P HOP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET N5M 37 HETNAM N5M 5-nitrocytidine 5'-(dihydrogen phosphate) FORMUL N5M C9 H13 N4 O10 P1 RESIDUE N5N 73 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 3 N1 C7 O8 CONECT C4 4 N1 C9 H41C H42C CONECT C5 4 C2 C6 H51C H52C CONECT C6 4 C2 C5 H61C H62C CONECT C7 4 C3 N10 C11 H7 CONECT O8 1 C3 CONECT C9 3 C4 O12 O13 CONECT N10 3 C7 S14 H10 CONECT C11 4 C7 C15 H111 H112 CONECT O12 2 C9 H12 CONECT O13 1 C9 CONECT S14 4 N10 C16 O17 O18 CONECT C15 3 C11 N19 O20 CONECT C16 3 S14 C21 C22 CONECT O17 1 S14 CONECT O18 1 S14 CONECT N19 3 C15 C23 H19 CONECT O20 1 C15 CONECT C21 3 C16 C24 H21 CONECT C22 3 C16 C25 H22 CONECT C23 4 N19 C26 H231 H232 CONECT C24 3 C21 C27 C28 CONECT C25 3 C22 C27 H25 CONECT C26 4 C23 C29 C30 H26 CONECT C27 3 C24 C25 C31 CONECT C28 3 C24 C32 H28 CONECT C29 4 C26 N33 H291 H292 CONECT C30 4 C26 C34 H301 H302 CONECT C31 3 C27 C35 H31 CONECT C32 3 C28 C35 H32 CONECT N33 3 C29 C36 C37 CONECT C34 4 C30 C36 H341 H342 CONECT C35 3 C31 C32 H35 CONECT C36 4 N33 C34 H361 H362 CONECT C37 3 N33 N38 N39 CONECT N38 3 C37 H381 H382 CONECT N39 2 C37 H39 CONECT H2 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 N38 CONECT H382 1 N38 CONECT H39 1 N39 END HET N5N 73 HETSYN N5N NAPSAGATRAN; Ro-46-6240 HETNAM N5N 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyla HETNAM 2 N5N mino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene- HETNAM 3 N5N butanoyl]-cyclopropyl-amino]ethanoic acid FORMUL N5N C26 H34 N6 O6 S1 RESIDUE N5O 39 CONECT O53 2 C52 HO53 CONECT C52 4 O53 C51 H521 H522 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO53 1 O53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET N5O 39 HETSYN N5O (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N HETSYN 2 N5O -(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE HETNAM N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE FORMUL N5O C12 H16 N6 O5 RESIDUE N5P 49 CONECT OR2 1 NRO CONECT NRO 3 OR2 OR1 CZ3 CONECT OR1 1 NRO CONECT CZ3 3 NRO CE3 CH2 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CE3 CE2 CG CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 C1' CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT C1' 4 NE1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 2 PG HOG3 CONECT O2G 2 PG HOG2 CONECT O1G 1 PG CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HOG3 1 O3G xxCONECT HOG2 1 O2G END HET N5P 49 HETSYN N5P 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-TRIPHOSPHATE HETNAM N5P 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)P HETNAM 2 N5P HOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL HETNAM 3 N5P }-5-NITRO-1H-INDOLE FORMUL N5P C13 H17 N2 O14 P3 RESIDUE N5T 42 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C29 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 N12 N30 O39 CONECT N30 3 C29 C31 C35 CONECT C31 4 N30 H311 H312 H313 CONECT C35 4 N30 H351 H352 H353 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET N5T 42 HETNAM N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-D HETNAM 2 N5T IHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N5T C19 H18 F2 N2 O1 RESIDUE N5Y 44 CONECT CAY 3 CAZ CAV HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAX HBA CONECT CAX 3 CBA CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAY CAW CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CA0 CAA CONECT OAC 1 CA0 CONECT CA0 3 NAG OAC CAT CONECT CAT 3 CA0 CAS CAK CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAI HAR CONECT CAI 3 CAR CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAA 4 NAG HAA1 HAA2 HAA3 CONECT CAK 3 CAT CAJ HAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAS 1 CAS END HET N5Y 44 HETNAM N5Y N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 N5Y in-5-yl)-N-methylbenzamide FORMUL N5Y C19 H18 N4 O3 RESIDUE N61 50 CONECT O1 1 C9 CONECT C9 3 O1 N3 N4 CONECT N3 3 C9 C8 H1 CONECT C8 3 N3 C7 N1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 N2 CONECT C3 4 C2 C6 C5 C4 CONECT C6 4 C3 H3 H4 H5 CONECT C5 4 C3 H6 H7 H8 CONECT C4 4 C3 H9 H10 H11 CONECT N2 2 C2 N1 CONECT N1 3 C8 N2 C1 CONECT C1 4 N1 H12 H13 H14 CONECT N4 3 C9 C10 H15 CONECT C10 3 N4 C20 C11 CONECT C20 3 C10 C19 H16 CONECT C19 3 C20 C13 H17 CONECT C13 3 C19 C12 O2 CONECT C12 3 C13 C11 H18 CONECT C11 3 C10 C12 H19 CONECT O2 2 C13 C14 CONECT C14 3 O2 C18 C15 CONECT C18 3 C14 C17 H20 CONECT C17 3 C18 N5 H21 CONECT N5 2 C17 C16 CONECT C16 3 N5 C15 H22 CONECT C15 3 C14 C16 H23 CONECT H1 1 N3 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 N4 CONECT H16 1 C20 CONECT H17 1 C19 CONECT H18 1 C12 CONECT H19 1 C11 CONECT H20 1 C18 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C15 END HET N61 50 HETNAM N61 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin HETNAM 2 N61 -4-yloxy)phenyl]urea FORMUL N61 C20 H23 N5 O2 RESIDUE N68 28 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O H61 H62 CONECT O 2 C6 P CONECT P 4 O OP1 OP2 OP3 CONECT OP1 2 P HN21 CONECT OP2 2 P HN22 CONECT OP3 1 P CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HN21 1 OP1 xxCONECT HN22 1 OP2 END HET N68 28 HETNAM N68 6-aminohexyl dihydrogen phosphate FORMUL N68 C6 H16 N1 O4 P1 RESIDUE N69 44 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 H9 CONECT C8 3 N9 C17 N7 CONECT C17 4 C8 C19 C18 H17 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C10 CONECT C10 4 O6 C11 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET N69 44 HETSYN N69 INHIBITOR OF CDK2 HETNAM N69 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE FORMUL N69 C15 H23 N5 O1 RESIDUE N6A 45 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAQ OAC CAI CONECT OAQ 1 SAH CONECT OAC 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS HAT CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAI CAS HAR CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAS 1 CAS END HET N6A 45 HETNAM N6A N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 N6A in-5-yl)-N-methylbenzenesulfonamide FORMUL N6A C18 H18 N4 O4 S1 RESIDUE N6C 22 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 4 N1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET N6C 22 HETNAM N6C 1-nitrohexane FORMUL N6C C6 H13 N1 O2 RESIDUE N6G 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET N6G 39 HETNAM N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDR HETNAM 2 N6G OXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL N6G C10 H15 N6 O7 P1 RESIDUE N6M 18 CONECT C6 3 C5 N6 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT C2 3 N1 N3 H2 CONECT C8 3 N9 N7 H8 CONECT C11 4 N6 H111 H112 H113 CONECT N6 3 C6 C11 H6 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 H9 CONECT N7 2 C5 C8 CONECT H9 1 N9 CONECT H8 1 C8 CONECT H6 1 N6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H2 1 C2 END HET N6M 18 HETSYN N6M N6-METHYL ADENINE HETNAM N6M N-METHYL-9H-PURIN-6-AMINE FORMUL N6M C6 H7 N5 RESIDUE N6R 53 CONECT C5H 3 C5F C5U H5H CONECT C5F 3 C5H C5E H5F CONECT C5E 3 C5F C5G H5E CONECT C5G 3 C5E C5I H5G CONECT C5I 3 C5G C5U H5I CONECT C5U 3 C5H C5I C5M CONECT C5M 4 C5U C5Y H5M H5MA CONECT C5Y 4 C5M C5A N6 H5Y CONECT C5A 4 C5Y H5A H5AA H5AB CONECT N6 3 C5Y C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1S CONECT C1S 4 N9 O4S C2S H1S CONECT O4S 2 C1S C4S CONECT C4S 4 O4S C5S C3S H4S CONECT C5S 4 C4S O5S H5S H5SA CONECT O5S 2 C5S P5 CONECT P5 4 O5S O5D O5B O3S CONECT O5D 1 P5 CONECT O5B 2 P5 HO5B CONECT O3S 2 P5 C3S CONECT C3S 4 C4S O3S C2S H3S CONECT C2S 4 C1S C3S O2S H2S CONECT O2S 2 C2S HO2S CONECT H5H 1 C5H CONECT H5F 1 C5F CONECT H5E 1 C5E CONECT H5G 1 C5G CONECT H5I 1 C5I CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5Y 1 C5Y CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1S 1 C1S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H5SA 1 C5S xxCONECT HO5B 1 O5B CONECT H3S 1 C3S CONECT H2S 1 C2S CONECT HO2S 1 O2S END HET N6R 53 HETSYN N6R (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]a HETSYN 2 N6R mino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dio HETSYN 3 N6R xaphosphinine-2,7-diol 2-oxide HETNAM N6R (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic HETNAM 2 N6R monophosphate FORMUL N6R C19 H22 N5 O6 P1 RESIDUE N6S 53 CONECT C5H 3 C5F C5U H5H CONECT C5F 3 C5H C5E H5F CONECT C5E 3 C5F C5G H5E CONECT C5G 3 C5E C5I H5G CONECT C5I 3 C5G C5U H5I CONECT C5U 3 C5H C5I C5M CONECT C5M 4 C5U C5Y H5M H5MA CONECT C5Y 4 C5M C5A N6 H5Y CONECT C5A 4 C5Y H5A H5AA H5AB CONECT N6 3 C5Y C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1S CONECT C1S 4 N9 O4S C2S H1S CONECT O4S 2 C1S C4S CONECT C4S 4 O4S C5S C3S H4S CONECT C5S 4 C4S O5S H5S H5SA CONECT O5S 2 C5S P5 CONECT P5 4 O5S O5D O5B O3S CONECT O5D 2 P5 HO5D CONECT O5B 1 P5 CONECT O3S 2 P5 C3S CONECT C3S 4 C4S O3S C2S H3S CONECT C2S 4 C1S C3S O2S H2S CONECT O2S 2 C2S HO2S CONECT H5H 1 C5H CONECT H5F 1 C5F CONECT H5E 1 C5E CONECT H5G 1 C5G CONECT H5I 1 C5I CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5Y 1 C5Y CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1S 1 C1S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H5SA 1 C5S xxCONECT HO5D 1 O5D CONECT H3S 1 C3S CONECT H2S 1 C2S CONECT HO2S 1 O2S END HET N6S 53 HETSYN N6S (2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]a HETSYN 2 N6S mino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dio HETSYN 3 N6S xaphosphinine-2,7-diol 2-oxide HETNAM N6S (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic HETNAM 2 N6S monophosphate FORMUL N6S C19 H22 N5 O6 P1 RESIDUE N75 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 C20 CONECT C8 3 C7 O1 C9 CONECT O1 2 C6 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 H5 CONECT C14 3 C9 C13 H6 CONECT O2 2 C12 C15 CONECT C15 4 O2 C16 H7 H8 CONECT C16 3 C15 N1 O3 CONECT N1 3 C16 C17 H9 CONECT O3 1 C16 CONECT C17 4 N1 C18 C19 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C17 C18 H13 H14 CONECT C20 2 C7 C21 CONECT C21 2 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 CL C27 CONECT CL 1 C26 CONECT C27 3 C22 C26 H18 CONECT C28 3 C3 O4 O5 CONECT O4 1 C28 CONECT O5 2 C28 H19 CONECT O6 2 C2 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 N1 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 O5 CONECT H20 1 O6 END HET N75 56 HETNAM N75 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)- HETNAM 2 N75 2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic HETNAM 3 N75 acid FORMUL N75 C28 H20 Cl1 N1 O6 RESIDUE N76 50 CONECT C2 3 N2 N1 N3 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 S23 CONECT N2 3 C2 C22 HN21 CONECT C21 3 C20 C22 H21 CONECT C22 3 N2 C21 C17 CONECT N26 3 S23 H261 H262 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O24 O25 CONECT O24 1 S23 CONECT O25 1 S23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT HN21 1 N2 CONECT H21 1 C21 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H18 1 C18 END HET N76 50 HETNAM N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFO HETNAM 2 N76 NAMIDE FORMUL N76 C18 H22 N6 O3 S1 RESIDUE N79 50 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT B 4 O3' C12 O1 O2' CONECT C12 3 B C16 C11 CONECT C16 3 C12 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C12 C13 C10 CONECT C10 4 C11 O1 H101 H102 CONECT O1 2 B C10 CONECT O2' 2 B C2' CONECT C2' 4 C3' O2' C1' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 HC2 CONECT O3P 2 P H3P xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HC2 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET N79 50 HETNAM N79 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa- HETNAM 2 N79 3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidab HETNAM 3 N79 icyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrog HETNAM 4 N79 en phosphate FORMUL N79 C17 H18 B1 N5 O8 P1 1- RESIDUE N7F 64 CONECT N1 3 C2 C4 C27 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 O26 CONECT C5 3 C4 C6 N9 CONECT C6 3 N3 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 N12 CONECT N9 3 C5 C8 C19 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N12 3 C8 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 N18 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N12 C16 H171 H172 CONECT N18 3 C14 H181 H182 CONECT C19 4 N9 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 1 C4 CONECT C27 4 N1 C32 H271 H272 CONECT C28 3 C29 C33 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 3 C27 C33 C37 CONECT C33 3 C28 C32 C34 CONECT C34 3 C31 C33 N35 CONECT N35 2 C34 C36 CONECT C36 3 N35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT H2 1 C2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H36 1 C36 END HET N7F 64 HETNAM N7F 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOL HETNAM 2 N7F IN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE- HETNAM 3 N7F 7-CARBONITRILE FORMUL N7F C29 H27 N7 O1 RESIDUE N7I 25 CONECT C1 3 C3 C7 H1 CONECT O1 2 C10 HO1 CONECT C2 4 O3 H2 H2A H2B CONECT O2 2 C4 HO2 CONECT C3 3 C1 C4 H3 CONECT O3 2 C2 C5 CONECT C4 3 O2 C3 C5 CONECT C5 3 O3 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 O1 C9 H10 H10A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET N7I 25 HETSYN N7I Coniferyl alcohol HETNAM N7I 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol FORMUL N7I C10 H12 O3 RESIDUE N7O 43 CONECT C10 3 C09 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C20 3 C19 S21 H20 CONECT C22 3 C28 S21 C23 CONECT C24 3 C23 C25 H24 CONECT C28 3 C22 C19 C27 CONECT C01 4 P02 H01 H01A H01B CONECT P02 4 C01 O03 O04 C05 CONECT O03 1 P02 CONECT O04 2 P02 H15 CONECT C05 4 P02 C06 C19 H05 CONECT C06 3 C05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 HN08 CONECT C09 3 C10 N08 H09 CONECT C11 3 C10 C12 C18 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 F15 C16 CONECT F15 1 C14 CONECT C16 3 C14 F17 C18 CONECT F17 1 C16 CONECT C18 3 C11 C16 H18 CONECT C19 3 C20 C28 C05 CONECT S21 2 C20 C22 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 CL26 C27 CONECT CL26 1 C25 CONECT C27 3 C28 C25 H27 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H05 1 C05 CONECT HN08 1 N08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H27 1 C27 xxCONECT H15 1 O04 END HET N7O 43 HETNAM N7O (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-( HETNAM 2 N7O 3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphos HETNAM 3 N7O phinic acid FORMUL N7O C19 H15 Cl1 F2 N1 O3 P1 S1 RESIDUE N7P 22 CONECT O10 2 C1 H10 CONECT C1 3 O10 O11 C2 CONECT O11 1 C1 CONECT C2 4 C1 N6 C3 H2 CONECT N6 3 C2 C7 C5 CONECT C7 3 N6 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 END HET N7P 22 HETSYN N7P N-ACETYLPROLINE HETNAM N7P 1-ACETYL-L-PROLINE FORMUL N7P C7 H11 N1 O3 RESIDUE N7R 67 CONECT F1 1 C2 CONECT C2 3 F1 C3 C42 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C42 CONECT C7 4 C6 C9 C41 H7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N13 C33 H11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT N22 3 C19 C23 C32 CONECT C23 3 N22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C27 HN25 CONECT C27 3 N25 N28 C32 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 N22 C27 C31 CONECT C33 3 C11 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C36 C41 CONECT C36 4 N35 C37 H36 H36A CONECT C37 4 C36 F38 F39 F40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT F40 1 C37 CONECT C41 4 C7 N35 H41 H41A CONECT C42 3 C2 C6 F43 CONECT F43 1 C42 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H41 1 C41 CONECT H41A 1 C41 END HET N7R 67 HETNAM N7R N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-triflu HETNAM 2 N7R oroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4 HETNAM 3 N7R ,5-b]pyridin-1-yl)piperidine-1-carboxamide FORMUL N7R C26 H27 F5 N6 O3 RESIDUE N85 45 CONECT N1 3 C2 C1' HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 N30 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C1' 4 N1 C2' O5' H1' CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C16 H12 CONECT C16 3 C8 C12 N30 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N30 3 C5 C16 HN30 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN30 1 N30 CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET N85 45 HETNAM N85 N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyrano HETNAM 2 N85 sylamine FORMUL N85 C16 H19 N3 O7 RESIDUE N87 44 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 4 C2 O5 C6 C12 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 O9 C10 H8 CONECT O9 2 C8 HO9 CONECT C10 4 C8 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C4 C10 H12 H12A CONECT C13 3 C7 C14 C25 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 O26 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C15 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C13 C24 H25 CONECT O26 1 C16 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET N87 44 HETNAM N87 (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl HETNAM 2 N87 ]cyclohex-2-ene-1-carboxylic acid FORMUL N87 C20 H18 O6 RESIDUE N88 38 CONECT C 3 C1 O1 O2 CONECT C1 4 C C2 C6 O30 CONECT O1 2 C HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 3 C5 N14 O19 CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 C17 C18 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C15 H18 H18A H18B CONECT O19 1 C13 CONECT O30 2 C1 HO30 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO30 1 O30 END HET N88 38 HETNAM N88 (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycycl HETNAM 2 N88 ohex-2-ene-1-carboxylic acid FORMUL N88 C12 H19 N1 O6 RESIDUE N8C 28 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 4 N1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET N8C 28 HETNAM N8C 1-nitrooctane FORMUL N8C C8 H17 N1 O2 RESIDUE N8E 62 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 O09 H081 H082 CONECT O09 2 C08 C10 CONECT C10 4 O09 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 H24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 END HET N8E 62 HETSYN N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL MONOOCTYL HETSYN 2 N8E ETHER; OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE HETNAM N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL FORMUL N8E C18 H38 O6 RESIDUE N8M 42 CONECT CG 4 N2 HG HGA HGB CONECT N2 3 CG CE C5' CONECT CE 4 N2 HE HEA HEB CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C9 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C9 4 C8 H9 H9A H9B CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET N8M 42 HETNAM N8M 5'-deoxy-5'-(dimethylamino)-8-methyladenosine FORMUL N8M C13 H20 N6 O3 RESIDUE N8P 22 CONECT C7 3 O9 C8 N CONECT O9 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C7 CA CD CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET N8P 22 HETNAM N8P N-ACETYL-D-PROLINE FORMUL N8P C7 H11 N1 O3 RESIDUE N8T 79 CONECT CBD 4 CBE CBC HBD1 HBD2 CONECT CBE 4 CBD CAQ HBE1 HBE2 CONECT CAQ 4 CBE CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP CBC CAN CONECT CBC 3 CBD CAO NBB CONECT NBB 2 CBC CBA CONECT CBA 3 NBB CAZ CAM CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAK HAY CONECT CAK 3 CAY CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CBA CAL CAN CONECT CAN 3 CAO CAM NAA CONECT NAA 3 CAN CAB HAA CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH SAJ HAI1 HAI2 CONECT SAJ 2 CAI CAU CONECT CAU 3 SAJ CAV CAT CONECT CAV 3 CAU CAW CBJ CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CBL HAX1 HAX2 CONECT CBL 4 CAX CBK HBL1 HBL2 CONECT CBK 4 CBL CBJ HBK1 HBK2 CONECT CBJ 3 CAV CBK NBI CONECT NBI 2 CBJ CBH CONECT CBH 3 NBI CAT CBG CONECT CAT 3 CAU CBH CAS CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CBF HAR CONECT CBF 3 CAR CBG HBF CONECT CBG 3 CBH CBF HBG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HBF 1 CBF CONECT HBG 1 CBG END HET N8T 79 HETSYN N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYD HETSYN 2 N8T ROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE HETNAM N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4 HETNAM 2 N8T -TETRAHYDROACRIDIN-9-AMINE FORMUL N8T C34 H41 N3 S1 RESIDUE N9H 52 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 N1 C14 CONECT N1 2 C10 N12 CONECT N12 3 N1 C13 C29 CONECT C13 4 N12 C14 C17 C7 CONECT C14 4 C10 C13 H141 H142 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 N12 N30 O39 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C9 H311 H312 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT C7 4 C13 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C9 4 C31 H91 H92 H93 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET N9H 52 HETNAM N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5 HETNAM 2 N9H -PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE FORMUL N9H C21 H24 F2 N4 O1 RESIDUE NA 1 END HET NA 1 HETNAM NA SODIUM ION FORMUL NA Na1 1+ RESIDUE NA0 77 CONECT PN 4 O1N O2N O5D O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4B 4 O4B C3B C5B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HA CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PN PA CONECT PA 4 O3 O2A O1A O5B CONECT O2A 2 PA H21 CONECT O1A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HB CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HC CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HD CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N CAA CONECT O7N 1 C7N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O2X O1X O3X CONECT O2X 2 P2B H2X CONECT O1X 1 P2B CONECT O3X 2 P2B H3X CONECT CAA 4 C7N HAA1 HAA2 HAA3 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT HA 1 O3B CONECT H2B 1 C2B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H1D 1 C1D CONECT HB 1 O3D CONECT H2D 1 C2D CONECT HC 1 O2D CONECT HD 1 C2N CONECT H6N 1 C6N CONECT H4N 1 C4N CONECT H5N 1 C5N xxCONECT H2X 1 O2X CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA xxCONECT H21 1 O2A xxCONECT H3X 1 O3X END HET NA0 77 HETSYN NA0 [[(2S,3R,4R,5R)-5-(6-AMINOPURIN-9-YL)-3-HYDROXY-4-PHOSP HETSYN 2 NA0 HONOOXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] [(2S,3S HETSYN 3 NA0 ,4R,5R)-5-(3-ETHANOYLPYRIDIN-1-IUM-1-YL)-3,4-DIHYDROXY- HETSYN 4 NA0 OXOLAN-2-YL]METHYL PHOSPHATE HETNAM NA0 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE PHOSPHATE FORMUL NA0 C22 H29 N6 O17 P3 RESIDUE NA1 33 CONECT C1 4 C2 O1 O5 H1C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HA CONECT O1 2 C1 HO1 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 C9 CONECT C9 4 O6 H9C1 H9C2 H9C3 CONECT O7 1 C7 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HA 1 N2 CONECT HO1 1 O1 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET NA1 33 HETSYN NA1 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE HETNAM NA1 METHYL N-ACETYL ALLOSAMINE FORMUL NA1 C9 H17 N1 O6 RESIDUE NA2 7 CONECT NA 2 O1 O2 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET NA2 7 HETNAM NA2 SODIUM ION, 2 WATER COORDINATED FORMUL NA2 H4 Na1 O2 1- RESIDUE NA3 26 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C6 H10 CONECT C6 3 C7 C10 C5 CONECT BR1 1 C8 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 3 C3 O3 H4 CONECT O3 1 C4 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO2 1 O2 END HET NA3 26 HETNAM NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTA HETNAM 2 NA3 NOIC ACID FORMUL NA3 C10 H9 Br1 N2 O4 RESIDUE NA4 39 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C6 H10 CONECT C6 3 C7 C10 C5 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 3 C3 O3 H4 CONECT O3 1 C4 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C8 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 C17 CONECT C17 3 C14 O5 O6 CONECT O5 2 C17 HO5 CONECT O6 1 C17 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO5 1 O5 END HET NA4 39 HETNAM NA4 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]- HETNAM 2 NA4 BENZOIC ACID FORMUL NA4 C17 H14 N2 O6 RESIDUE NA5 16 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT O4 3 NA HO41 HO42 CONECT O5 3 NA HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET NA5 16 HETNAM NA5 SODIUM ION, 5 WATERS COORDINATED FORMUL NA5 H10 Na1 O5 4- RESIDUE NA6 19 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT O4 3 NA HO41 HO42 CONECT O5 3 NA HO51 HO52 CONECT O6 3 NA HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET NA6 19 HETNAM NA6 SODIUM ION, 6 WATERS COORDINATED FORMUL NA6 H12 Na1 O6 5- RESIDUE NA7 63 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA HAO1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B HC4' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B HC3' CONECT O3B 2 C3B HO3' CONECT C2B 4 C3B O2B C1B HC2' CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A HC1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HC8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HC2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNO2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51' H52' CONECT C4D 4 C5D O4D C3D HN4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D HN3' CONECT O3D 2 C3D HN5' CONECT C2D 4 C3D O2D C1D HN6' CONECT O2D 2 C2D HN7' CONECT C1D 4 O4D C2D H1'1 H1'2 CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 2 P2B HOP1 CONECT O2X 2 P2B HOP2 CONECT O3X 1 P2B xxCONECT HAO1 1 O1A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HC4' 1 C4B CONECT HC3' 1 C3B CONECT HO3' 1 O3B CONECT HC2' 1 C2B CONECT HC1' 1 C1B CONECT HC8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HC2 1 C2A xxCONECT HNO2 1 O2N CONECT H51' 1 C5D CONECT H52' 1 C5D CONECT HN4' 1 C4D CONECT HN3' 1 C3D CONECT HN5' 1 O3D CONECT HN6' 1 C2D CONECT HN7' 1 O2D CONECT H1'1 1 C1D CONECT H1'2 1 C1D xxCONECT HOP1 1 O1X xxCONECT HOP2 1 O2X END HET NA7 63 HETNAM NA7 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P HETNAM 2 NA7 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4 HETNAM 3 NA7 -DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOS HETNAM 4 NA7 PHATE FORMUL NA7 C15 H24 N5 O16 P3 RESIDUE NA8 30 CONECT C11 3 O2 C10 OXT CONECT N 4 C10 HN1 HN2 HN3 CONECT O2 1 C11 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C2 C10 H91C H92C CONECT C10 4 C11 N C9 H10 CONECT OXT 2 C11 HXT CONECT H10 1 C10 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NA8 30 HETNAM NA8 (1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM FORMUL NA8 C13 H14 N1 O2 1+ RESIDUE NA9 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 H71 H72 CONECT C8 3 C2 N9 N10 CONECT N9 3 C8 HN91 HN92 CONECT N10 2 C8 HN10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 C15 N17 H13 CONECT O14 1 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N17 H161 H162 H163 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 C19 O20 CONECT C19 4 C18 N21 C26 H19 CONECT O20 1 C18 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C19 C27 H261 H262 CONECT C27 4 C26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C27 C31 H321 H322 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO24 1 O24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET NA9 66 HETSYN NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAM HETSYN 2 NA9 INO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXO HETSYN 3 NA9 PROPAN-2-YLAMINO)ACETIC ACID HETNAM NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IM HETNAM 2 NA9 INO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMI HETNAM 3 NA9 DE FORMUL NA9 C22 H34 N6 O4 RESIDUE NAA 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NAA 30 HETNAM NAA N-ACETYL-D-ALLOSAMINE FORMUL NAA C8 H15 N1 O6 RESIDUE NAB 34 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C8A N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C4A O4' CONECT C4A 3 C4' C5' C8A CONECT C5' 3 C4A C6' H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C8A H8' CONECT C8A 3 C1' C4A C8' CONECT C 3 C2 O OXT CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET NAB 34 HETNAM NAB 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID FORMUL NAB C17 H12 N2 O3 RESIDUE NAC 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N H81N H82N H83N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H81N 1 C8N CONECT H82N 1 C8N CONECT H83N 1 C8N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAC 72 HETNAM NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE FORMUL NAC C22 H28 N6 O14 P2 RESIDUE NAD 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAD 71 HETNAM NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAD C21 H27 N7 O14 P2 RESIDUE NAE 79 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C4P 4 C4N C3P H4P1 H4P2 CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P H2P1 H2P2 H2P3 xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H4P1 1 C4P CONECT H4P2 1 C4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P END HET NAE 79 HETNAM NAE NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT FORMUL NAE C24 H31 N7 O15 P2 RESIDUE NAF 32 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C1' CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C3 O1' O2' C2' CONECT O1' 2 C1' HO1 CONECT O2' 2 C1' HO2 CONECT C2' 4 C1' F1' F2' F3' CONECT F1' 1 C2' CONECT F2' 1 C2' CONECT F3' 1 C2' CONECT N1 4 C1 CM1 CM2 CM3 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT CM3 4 N1 HM31 HM32 HM33 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1' CONECT HO2 1 O2' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET NAF 32 HETNAM NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROX HETNAM 2 NAF YETHYLBENZENE FORMUL NAF C11 H15 F3 N1 O2 1+ RESIDUE NAG 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NAG 30 HETNAM NAG N-ACETYL-D-GLUCOSAMINE FORMUL NAG C8 H15 N1 O6 RESIDUE NAH 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAH 71 HETNAM NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAH C21 H27 N7 O14 P2 RESIDUE NAI 73 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H4N H42N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A xxCONECT HO1N 1 O1N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H42N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAI 73 HETSYN NAI NADH HETNAM NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL NAI C21 H29 N7 O14 P2 RESIDUE NAJ 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H1A 1 N1A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAJ 71 HETNAM NAJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) FORMUL NAJ C21 H27 N7 O14 P2 RESIDUE NAK 11 CONECT OAC 1 CAF CONECT CAF 3 OAC OAD CAG CONECT OAD 1 CAF CONECT CAG 3 CAF CAE NAB CONECT CAE 4 CAG HAE1 HAE2 HAE3 CONECT NAB 3 CAG HAB1 HAB2 CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET NAK 11 HETSYN NAK 2-IMINIOPROPANOATE HETNAM NAK AMINO-ACRYLATE FORMUL NAK C3 H5 N1 O2 RESIDUE NAL 29 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C2 CA H91 H92 CONECT CA 4 C9 C N HA CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET NAL 29 HETNAM NAL BETA-(2-NAPHTHYL)-ALANINE FORMUL NAL C13 H13 N1 O2 RESIDUE NAM 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HNX1 HNX2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CH1 CD2 CONECT CH1 3 CE2 CP HH1 CONECT CP 3 CH1 CH2 HP CONECT CH2 3 CP CZ2 HH2 CONECT CZ2 3 CH2 CD2 HZ2 CONECT CD2 3 CG CE2 CZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HNX1 1 NXT CONECT HNX2 1 NXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HH1 1 CH1 CONECT HP 1 CP CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 END HET NAM 30 HETNAM NAM NAM NAPTHYLAMINOALANINE FORMUL NAM C13 H14 N2 O1 RESIDUE NAN 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET NAN 40 HETNAM NAN 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID FORMUL NAN C11 H19 N1 O9 RESIDUE NAO 4 CONECT NA 1 O1 CONECT O1 3 NA HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET NAO 4 HETNAM NAO SODIUM ION, 1 WATER COORDINATED FORMUL NAO H2 Na1 O1 RESIDUE NAP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X END HET NAP 76 HETSYN NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE HETNAM NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL NAP C21 H28 N7 O17 P3 RESIDUE NAQ 85 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C5P 4 C4P H5P1 H5P2 H5P3 CONECT C4P 4 C4N C5P C3P H4P CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P C1P H2P1 H2P2 CONECT C1P 4 C2P H1P1 H1P2 H1P3 xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H5P1 1 C5P CONECT H5P2 1 C5P CONECT H5P3 1 C5P CONECT H4P 1 C4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1P3 1 C1P END HET NAQ 85 HETNAM NAQ NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT FORMUL NAQ C26 H35 N7 O15 P2 RESIDUE NAR 32 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C6 C9 CONECT O2 1 C7 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 H141 CONECT C15 3 C10 C14 H151 CONECT O3 2 C13 HO3 CONECT O4 2 C2 H41 CONECT O5 2 C4 H51 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT HO3 1 O3 CONECT H41 1 O4 CONECT H51 1 O5 END HET NAR 32 HETNAM NAR NARINGENIN FORMUL NAR C15 H12 O5 RESIDUE NAS 22 CONECT S 4 O1S O2S O3S C2 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT HOS3 1 O3S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NAS 22 HETNAM NAS 2-NAPHTHALENESULFONIC ACID FORMUL NAS C10 H8 O3 S1 RESIDUE NAT 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N8 C12 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N10 S20 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 C18 CONECT C12 3 C7 C11 C14 CONECT O13 2 C4 HO13 CONECT C14 3 C12 O15 O19 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C11 H181 H182 H183 CONECT O19 1 C14 CONECT S20 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT HO13 1 O13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NAT 36 HETSYN NAT MONASTROL HETNAM NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TET HETNAM 2 NAT RAHYDROPYRIMIDINE-5-CARBOXYLATE FORMUL NAT C14 H16 N2 O3 S1 RESIDUE NAU 42 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O4A O4B CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT O4A 2 C4 HO4A CONECT O4B 2 C4 HO4B CONECT HO1B 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 CONECT HO4A 1 O4A CONECT HO4B 1 O4B END HET NAU 42 HETNAM NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACI HETNAM 2 NAU D FORMUL NAU C11 H21 N1 O9 RESIDUE NAV 39 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 3 C3 C5 O4 CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT O4 1 C4 CONECT HO1A 1 O1A CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET NAV 39 HETNAM NAV 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC HETNAM 2 NAV ACID FORMUL NAV C11 H19 N1 O8 RESIDUE NAW 10 CONECT NA 3 O1 O2 O3 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET NAW 10 HETNAM NAW SODIUM ION, 3 WATERS COORDINATED FORMUL NAW H6 Na1 O3 2- RESIDUE NAX 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNO2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H41N H42N CONECT C5N 4 C4N C6N H51N H52N CONECT C6N 4 N1N C5N O6N H6N CONECT O6N 2 C6N HO6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A xxCONECT HNO2 1 O2N CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H41N 1 C4N CONECT H42N 1 C4N CONECT H51N 1 C5N CONECT H52N 1 C5N CONECT H6N 1 C6N CONECT HO6N 1 O6N END HET NAX 76 HETNAM NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DI HETNAM 2 NAX NUCLEOTIDE FORMUL NAX C21 H31 N7 O15 P2 RESIDUE NAY 39 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N C6 HC5 CONECT N 3 C5 C10 HN CONECT C10 3 N C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT HO1A 1 O1A CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HN 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET NAY 39 HETNAM NAY 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC HETNAM 2 NAY ACID FORMUL NAY C11 H19 N1 O8 RESIDUE NAZ 59 CONECT C1 4 N23 C32 H36 H37 CONECT O2 1 C22 CONECT C3 4 N4 C21 H38 H39 CONECT N4 3 C3 C5 H40 CONECT C5 4 N4 C6 H41 H42 CONECT C6 4 C5 C7 H43 H44 CONECT C7 3 C6 N18 O20 CONECT C8 3 C9 N10 N18 CONECT C9 3 C8 C11 H45 CONECT N10 2 C8 C12 CONECT C11 3 C9 C13 H46 CONECT C12 3 N10 C13 N17 CONECT C13 3 C11 C12 C15 CONECT C14 3 C15 C16 H47 CONECT C15 3 C13 C14 H48 CONECT C16 3 C14 N17 C19 CONECT N17 2 C12 C16 CONECT N18 3 C7 C8 H49 CONECT C19 4 C16 H50 H51 H52 CONECT O20 1 C7 CONECT C21 4 C3 C22 H53 H54 CONECT C22 3 O2 C21 N23 CONECT N23 3 C1 C22 H55 CONECT C24 3 C25 N26 O34 CONECT C25 3 C24 C27 H56 CONECT N26 3 C24 C28 H35 CONECT C27 3 C25 C29 H57 CONECT C28 3 N26 C29 N33 CONECT C29 3 C27 C28 C31 CONECT C30 3 C31 C32 H58 CONECT C31 3 C29 C30 H59 CONECT C32 3 C1 C30 N33 CONECT N33 2 C28 C32 CONECT O34 1 C24 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C3 CONECT H39 1 C3 CONECT H40 1 N4 CONECT H41 1 C5 CONECT H42 1 C5 CONECT H43 1 C6 CONECT H44 1 C6 CONECT H45 1 C9 CONECT H46 1 C11 CONECT H47 1 C14 CONECT H48 1 C15 CONECT H49 1 N18 CONECT H50 1 C19 CONECT H51 1 C19 CONECT H52 1 C19 CONECT H53 1 C21 CONECT H54 1 C21 CONECT H55 1 N23 CONECT H56 1 C25 CONECT H35 1 N26 CONECT H57 1 C27 CONECT H58 1 C30 CONECT H59 1 C31 END HET NAZ 59 HETSYN NAZ NAPHTYRIDINE-AZAQUINOLONE HETNAM NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPR HETNAM 2 NAZ OPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)ME HETNAM 3 NAZ THYL]-BETA-ALANINAMIDE FORMUL NAZ C24 H25 N7 O3 RESIDUE NB1 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT CM 4 C9 HMC1 HMC2 HMC3 CONECT N2 2 C2 C7 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT S1 2 C1 C7 CONECT C9 4 C8 CM H9C1 H9C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET NB1 33 HETNAM NB1 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A- HETNAM 2 NB1 TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL FORMUL NB1 C10 H17 N1 O4 S1 RESIDUE NB8 52 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P C CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG OAJ HD2 CONECT OAJ 2 ND2 HAJ CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HB CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HC CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61N H62N CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 xxCONECT H2P 1 O2P CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD2 1 ND2 CONECT HAJ 1 OAJ CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET NB8 52 HETNAM NB8 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl HETNAM 2 NB8 ]oxy}(hydroxy)phosphoryl]adenosine FORMUL NB8 C14 H20 N7 O10 P1 RESIDUE NBA 40 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C5 O4L HC4 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 N7 HC61 HC62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 HN51 CONECT C16 4 N15 H161 H162 H163 CONECT O4L 2 C4 HOL4 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN7 1 N7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN51 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOL4 1 O4L END HET NBA 40 HETNAM NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPAN HETNAM 2 NBA E-1,1-DIOL FORMUL NBA C10 H25 N3 O2 RESIDUE NBB 29 CONECT O1S 1 S CONECT S 4 O1S O2S N10 C4 CONECT O2S 1 S CONECT N10 3 S C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C4 3 S C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET NBB 29 HETNAM NBB N-BUTYL-BENZENESULFONAMIDE FORMUL NBB C10 H15 N1 O2 S1 RESIDUE NBC 97 CONECT P31 4 O33 O34 O23 O32 CONECT O33 2 P31 H28 CONECT O34 1 P31 CONECT O23 2 P31 C19 CONECT C19 4 O23 C18 H29 H30 CONECT C18 4 C19 O22 C17 H36 CONECT O22 2 C18 C15 CONECT C15 4 O22 N9 C16 H37 CONECT N9 3 C15 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H39 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H40 H41 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H38 CONECT C16 4 C15 O20 C17 H34 CONECT O20 2 C16 H35 CONECT C17 4 C18 C16 O21 H31 CONECT O21 2 C17 P39 CONECT P39 4 O21 O40 O41 O42 CONECT O40 1 P39 CONECT O41 2 P39 H33 CONECT O42 2 P39 H32 CONECT O32 2 P31 P35 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 H27 CONECT O38 2 P35 C46 CONECT C46 4 O38 C45 H25 H26 CONECT C45 4 C46 C53 C57 C44 CONECT C53 4 C45 H22 H23 H24 CONECT C57 4 C45 H19 H20 H21 CONECT C44 4 C45 O52 C43 H18 CONECT O52 2 C44 H17 CONECT C43 3 C44 O51 N68 CONECT O51 1 C43 CONECT N68 3 C43 C62 H16 CONECT C62 4 N68 C61 H14 H15 CONECT C61 4 C62 C69 H12 H13 CONECT C69 3 C61 O72 N71 CONECT O72 1 C69 CONECT N71 3 C69 C74 H11 CONECT C74 4 N71 C73 H91 H10 CONECT C73 4 C74 S81 H71 H81 CONECT S81 2 C73 C1' CONECT C1' 3 S81 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H51 H61 CONECT C3' 4 C2' C4' H31A H41A CONECT C4' 4 C3' N5' H11A H21A CONECT N5' 3 C4' O2' O3' CONECT O2' 1 N5' CONECT O3' 1 N5' xxCONECT H28 1 O33 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H36 1 C18 CONECT H37 1 C15 CONECT H39 1 C2 CONECT H40 1 N6 CONECT H41 1 N6 CONECT H38 1 C8 CONECT H34 1 C16 CONECT H35 1 O20 CONECT H31 1 C17 xxCONECT H33 1 O41 xxCONECT H32 1 O42 xxCONECT H27 1 O37 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H22 1 C53 CONECT H23 1 C53 CONECT H24 1 C53 CONECT H19 1 C57 CONECT H20 1 C57 CONECT H21 1 C57 CONECT H18 1 C44 CONECT H17 1 O52 CONECT H16 1 N68 CONECT H14 1 C62 CONECT H15 1 C62 CONECT H12 1 C61 CONECT H13 1 C61 CONECT H11 1 N71 CONECT H91 1 C74 CONECT H10 1 C74 CONECT H71 1 C73 CONECT H81 1 C73 CONECT H51 1 C2' CONECT H61 1 C2' CONECT H31A 1 C3' CONECT H41A 1 C3' CONECT H11A 1 C4' CONECT H21A 1 C4' END HET NBC 97 HETNAM NBC S-4-NITROBUTYRYL-COA FORMUL NBC C25 H41 N8 O19 P3 S1 RESIDUE NBD 84 CONECT PA 4 O11 O12 O5B O3 CONECT O11 1 PA CONECT O12 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A CB1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O13 O14 O5D CONECT O13 1 PN CONECT O14 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT CB1 4 N6A CB2 HB11 HB12 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB7 3 CB2 CB6 HB7 CONECT CB4 3 CB3 CB5 HB4 CONECT CB6 3 CB7 CB5 HB6 CONECT CB5 3 CB4 CB6 HB5 xxCONECT HOA2 1 O12 CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB3 CONECT HB7 1 CB7 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB5 1 CB5 END HET NBD 84 HETNAM NBD N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NBD C28 H33 N7 O14 P2 RESIDUE NBE 13 CONECT C1 3 N C2 C6 CONECT N 2 C1 O CONECT O 1 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET NBE 13 HETNAM NBE NITROSOBENZENE FORMUL NBE C6 H5 N1 O1 RESIDUE NBF 36 CONECT C25 4 C24 H251 H252 H253 CONECT C24 4 C25 O23 H241 H242 CONECT O23 2 C24 C15 CONECT C15 3 O23 C13 C21 CONECT C13 3 C15 C11 C14 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C7 H10 CONECT C7 4 N10 B H71 H72 CONECT B 3 C7 O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C14 3 C13 C16 C17 CONECT C16 3 C14 C18 C19 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C22 H20 CONECT C22 3 C20 C17 H22 CONECT C17 3 C14 C22 H17 CONECT C19 3 C16 C21 H19 CONECT C21 3 C15 C19 H21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET NBF 36 HETNAM NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID FORMUL NBF C14 H16 B1 N1 O4 RESIDUE NBG 30 CONECT C1 4 C2 N1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N1 3 C1 C7 HN1 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NBG 30 HETNAM NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE FORMUL NBG C8 H15 N1 O6 RESIDUE NBH 65 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 4 C02 N04 H6 H7 CONECT N04 3 C03 C05 C12 CONECT C05 4 N04 C06 H9 H10 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H11 CONECT C08 3 C07 C09 H12 CONECT C09 3 C08 C10 H13 CONECT C10 3 C09 C11 H14 CONECT C11 3 C06 C10 H15 CONECT C12 4 N04 C13 H16 H17 CONECT C13 3 C12 C14 C33 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 H19 CONECT C16 3 C15 N17 C32 CONECT N17 3 C16 C18 H20 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H21 H22 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 S27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT S27 4 C24 O28 O29 C30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 4 S27 C31 H27 H28 CONECT C31 4 C30 H29 H30 H31 CONECT C32 3 C16 C33 H32 CONECT C33 3 C13 C32 H33 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 N17 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET NBH 65 HETNAM NBH N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsu HETNAM 2 NBH lfonyl)phenyl]acetamide FORMUL NBH C27 H32 N2 O3 S1 RESIDUE NBI 28 CONECT C1 3 C2 N2 C6 CONECT N1 3 C7 C8 HN1 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT N2 3 C1 O2 O3 CONECT O2 1 N2 CONECT C3 3 C2 C4 H3 CONECT O3 1 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 C2 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET NBI 28 HETNAM NBI 2-nitro-N-phenylbenzamide FORMUL NBI C13 H10 N2 O3 RESIDUE NBL 52 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 N6 C17 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C24 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C25 CONECT C24 4 C20 N23 H241 H242 CONECT C25 2 N23 N26 CONECT N26 1 C25 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 END HET NBL 52 HETNAM NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-Y HETNAM 2 NBL L]-L-LEUCINAMIDE FORMUL NBL C19 H26 N4 O3 RESIDUE NBN 15 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NBN 15 HETNAM NBN N-BUTYL ISOCYANIDE FORMUL NBN C5 H9 N1 RESIDUE NBO 33 CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C2 CONECT C2 3 C1 O1 C3 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C1' H4 H4A CONECT C10' 3 C1' C9' H10' CONECT C1' 3 C4 C10' C2' CONECT C11' 4 O2' H11' H11A H11B CONECT C2' 3 C1' C3' H2' CONECT O2' 2C11' C6' CONECT C3' 3 C2' C4' C8' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 O2' C5' C7' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C3' C7' C9' CONECT C9' 3C10' C8' H9' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10' 1C10' CONECT H11' 1C11' CONECT H11A 1C11' CONECT H11B 1C11' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H7' 1 C7' CONECT H9' 1 C9' END HET NBO 33 HETSYN NBO 4-(6-methoxynaphthalen-2-yl)butan-2-one HETNAM NBO nabumetone FORMUL NBO C15 H16 O2 RESIDUE NBP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A BR8 N7A CONECT BR8 1 C8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X END HET NBP 76 HETNAM NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL NBP C21 H27 Br1 N7 O17 P3 RESIDUE NBQ 53 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CQ1 HB2 HB3 CONECT CQ1 3 CB CQ2 CQ6 CONECT CQ2 3 CQ1 OQ2 CQ3 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 OQ4 CQ5 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 CAD HQ5 CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC OAA HAB CONECT OAA 1 CAB CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAP CAH CONECT CAP 3 CAG CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM CAI CONECT CAM 3 CAN CAL HAM CONECT CAI 3 CAN CAH CAJ CONECT CAH 3 CAG CAI HAH CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAM CAK HAL CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HQ2 1 OQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 OQ4 CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HO 1 OXT END HET NBQ 53 HETNAM NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENY HETNAM 2 NBQ L}AMINO)TYROSINE FORMUL NBQ C23 H22 N2 O6 RESIDUE NBS 55 CONECT PB 4 O4P O5P O6P O3P CONECT O4P 2 PB HOP4 CONECT O5P 2 PB HOP5 CONECT O6P 1 PB CONECT PA 4 O1P O2P O3P O5' CONECT O1P 2 PA HOP1 CONECT O2P 1 PA CONECT O3P 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB11 HB12 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 xxCONECT HOP4 1 O4P xxCONECT HOP5 1 O5P xxCONECT HOP1 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET NBS 55 HETNAM NBS N6-BENZYL ADENOSINE-5'-DIPHOSPHATE FORMUL NBS C17 H21 N5 O10 P2 RESIDUE NBT 16 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 NCG H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT O15 1 NCG CONECT O16 1 NCG CONECT NCG 3 C2 O15 O16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET NBT 16 HETNAM NBT (2S)-2-NITROBUTANE FORMUL NBT C4 H9 N1 O2 RESIDUE NBU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NBU 14 HETNAM NBU N-BUTANE FORMUL NBU C4 H10 RESIDUE NBV 36 CONECT O9 2 C12 H9 CONECT C12 4 O9 C11 H121 H122 CONECT C11 4 C12 C10 N1 H11 CONECT C10 4 C11 O1 C9 H10 CONECT O1 2 C10 H1 CONECT C9 4 C10 O8 C8 HA CONECT O8 2 C9 H8 CONECT C8 4 C9 O7 C7 HB CONECT O7 2 C8 H7 CONECT N1 3 C11 C7 C13 CONECT C7 4 C8 N1 H7C1 H7C2 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 O1 CONECT HA 1 C9 CONECT H8 1 O8 CONECT HB 1 C8 CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NBV 36 HETNAM NBV (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5 HETNAM 2 NBV -TRIOL FORMUL NBV C10 H21 N1 O4 RESIDUE NBX 43 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C12 HN3 HN3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN3A 1 N3 END HET NBX 43 HETNAM NBX N-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucopyra HETNAM 2 NBX nosylamine FORMUL NBX C14 H19 N3 O7 RESIDUE NBY 43 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H16 H26 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C12 O9 O10 CONECT O9 1 N3 CONECT O10 1 N3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET NBY 43 HETNAM NBY N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucopyra HETNAM 2 NBY nosylamine FORMUL NBY C14 H17 N3 O9 RESIDUE NBZ 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET NBZ 14 HETNAM NBZ NITROBENZENE FORMUL NBZ C6 H5 N1 O2 RESIDUE NC 7 CONECT N 3 C1 HN HN1 CONECT C1 4 N H11 H12 H13 CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N END HET NC 7 HETNAM NC METHYLAMINE GROUP FORMUL NC C1 H5 N1 RESIDUE NC1 63 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H9 CONECT N3 3 C2 C4 H8 CONECT C4 3 N3 C5 C19 CONECT C5 3 C4 C6 C22 CONECT C6 4 S1 C5 H6 H7 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C2 C7 N10 H10 CONECT N10 3 C9 C11 H11 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H12 H13 CONECT C14 3 C13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C14 C17 H16 CONECT C19 3 C4 O20 O21 CONECT O20 1 C19 CONECT O21 1 C19 CONECT C22 3 C5 C23 H5 CONECT C23 3 C22 C24 H4 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 N30 CONECT C26 3 C25 C27 H1 CONECT C27 3 C26 C28 N33 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C24 C28 H3 CONECT N30 3 C25 O31 O32 CONECT O31 1 N30 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 1 N33 CONECT O35 1 N33 CONECT N 3 CA H H2 CONECT CA 4 N CB C H19 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H9 1 C2 CONECT H8 1 N3 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H10 1 C9 CONECT H11 1 N10 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H5 1 C22 CONECT H4 1 C23 CONECT H1 1 C26 CONECT HC28 1 C28 CONECT H3 1 C29 CONECT H 1 N CONECT H2 1 N CONECT H19 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET NC1 63 HETNAM NC1 NITROCEFIN ACYL-SERINE FORMUL NC1 C24 H21 N5 O11 S2 2- RESIDUE NC2 65 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C19 CONECT C5 3 C4 C6 C22 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C2 C7 N10 H9 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 C4 O20 O21 CONECT O1 1 C CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT C22 3 C5 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 N30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 N33 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C25 O31 O32 CONECT O31 1 N30 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 1 N33 CONECT O35 1 N33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 C7 CB CONECT O 2 C H CONECT C 3 O1 CA O CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H 1 O END HET NC2 65 HETNAM NC2 NITROCEFIN ACYL-SERINE FORMUL NC2 C24 H23 N5 O11 S2 RESIDUE NC3 30 CONECT C1 4 N2 C10 C14 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O8 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 3 C5 O7 O9 CONECT O7 2 C6 HO7 CONECT O8 1 C3 CONECT O9 1 C6 CONECT C10 4 C1 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C1 C13 H141 H142 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NC3 30 HETSYN NC3 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID HETNAM NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE FORMUL NC3 C9 H16 N2 O3 RESIDUE NC4 36 CONECT C1 4 N2 C12 C16 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O9 O11 CONECT O9 2 C8 HO9 CONECT O10 1 C3 CONECT O11 1 C8 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C1 C15 H161 H162 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NC4 36 HETSYN NC4 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID HETNAM NC4 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID FORMUL NC4 C11 H20 N2 O3 RESIDUE NC5 85 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C20 C27 H18 CONECT C20 4 C18 C23 H20 H20A CONECT C23 4 C20 H23 H23A H23B CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C51 C87 H85 CONECT C87 3 N1 C2 C85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C77 C66 H63 CONECT C77 4 C63 C80 H77 H77A CONECT C80 4 C77 H80 H80A H80B CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NC5 85 HETNAM NC5 3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpi HETNAM 2 NC5 peridin-1-yl]propanoyl}amino)acridin-3-yl]propanamide FORMUL NC5 C33 H45 N5 O2 RESIDUE NC6 42 CONECT C1 4 N2 C14 C18 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C3 CONECT C11 3 C9 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C1 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C1 C17 H181 H182 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 END HET NC6 42 HETSYN NC6 4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID HETNAM NC6 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID FORMUL NC6 C13 H24 N2 O3 RESIDUE NC7 45 CONECT C1 4 N2 C15 C19 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C3 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 C1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C1 C18 H191 H192 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET NC7 45 HETSYN NC7 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID HETNAM NC7 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID FORMUL NC7 C14 H26 N2 O3 RESIDUE NC8 72 CONECT C1 4 N1 C14 H11 H21 CONECT N1 4 C1 C2 H1N1 H2N1 CONECT O1 1 C7 CONECT BR1 1 C17 CONECT C2 4 N1 C3 H12 H22 CONECT N2 3 C4 C5 C7 CONECT O2 2 C11 C12 CONECT C3 4 C2 C4 C9 H3 CONECT N3 3 C22 H1N3 H2N3 CONECT O3 1 C12 CONECT C4 4 N2 C3 H14 H24 CONECT N4 3 C27 H1N4 H2N4 CONECT C5 4 N2 C6 H15 H25 CONECT C6 3 C5 C20 C24 CONECT C7 3 O1 N2 C30 CONECT C8 3 C25 C29 C30 CONECT C9 4 C3 C10 H19 H29 CONECT C10 3 C9 C11 C14 CONECT C11 4 O2 C10 H111 H211 CONECT C12 3 O2 O3 C13 CONECT C13 3 C12 C15 C19 CONECT C14 3 C1 C10 H14A CONECT C15 3 C13 C16 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 BR1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19A CONECT C20 3 C6 C21 H20 CONECT C21 3 C20 C22 H21A CONECT C22 3 N3 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C6 C23 H24A CONECT C25 3 C8 C26 H25A CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C28 H29A CONECT C30 4 C7 C8 H130 H230 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H14A 1 C14 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24A 1 C24 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29A 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 END HET NC8 72 HETNAM NC8 (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}me HETNAM 2 NC8 thyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydr HETNAM 3 NC8 o-1H-azepinium FORMUL NC8 C30 H34 Br1 N4 O3 1+ RESIDUE NC9 60 CONECT C1 4 N1 C14 H11 H21 CONECT N1 4 C1 C2 H1N1 H2N1 CONECT O1 1 C7 CONECT C2 4 N1 C3 H12 H22 CONECT N2 3 C4 C5 C7 CONECT O2 2 C11 HO2 CONECT C3 4 C2 C4 C9 H3 CONECT N3 3 C22 H1N3 H2N3 CONECT C4 4 N2 C3 H14 H24 CONECT N4 3 C27 H1N4 H2N4 CONECT C5 4 N2 C6 H15 H25 CONECT C6 3 C5 C20 C24 CONECT C7 3 O1 N2 C30 CONECT C8 3 C25 C29 C30 CONECT C9 4 C3 C10 H19 H29 CONECT C10 3 C9 C11 C14 CONECT C11 4 O2 C10 H111 H211 CONECT C14 3 C1 C10 H14A CONECT C20 3 C6 C21 H20 CONECT C21 3 C20 C22 H21A CONECT C22 3 N3 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C6 C23 H24A CONECT C25 3 C8 C26 H25A CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C28 H29A CONECT C30 4 C7 C8 H130 H230 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H14A 1 C14 CONECT H20 1 C20 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24A 1 C24 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29A 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 END HET NC9 60 HETNAM NC9 (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}me HETNAM 2 NC9 thyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium FORMUL NC9 C23 H31 N4 O2 1+ RESIDUE NCA 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NCA 15 HETNAM NCA NICOTINAMIDE FORMUL NCA C6 H6 N2 O1 RESIDUE NCB 17 CONECT N 3 CA C3 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA HB3 HB2 HB1 CONECT O3 1 C3 CONECT C3 3 N O3 N2 CONECT N2 3 C3 H22 H21 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB3 1 CB CONECT HB2 1 CB CONECT HB1 1 CB CONECT H22 1 N2 CONECT H21 1 N2 END HET NCB 17 HETNAM NCB N-CARBAMOYL-ALANINE FORMUL NCB C4 H8 N2 O3 RESIDUE NCC 72 CONECT O3P 2 P H3P CONECT P 4 O3P O2P O1P O5' CONECT O2P 2 P C10 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT C9 3 O1B O1A C10 CONECT O1B 2 C9 H1B CONECT O1A 1 C9 CONECT C10 4 O2P C9 O6 C20 CONECT O6 2 C10 C12 CONECT C12 4 O6 C13 C16 H12 CONECT C13 4 C12 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C14 O9 H151 H152 CONECT O9 2 C15 HO9 CONECT C16 4 C12 N5 C19 H16 CONECT N5 3 C16 C17 HN5 CONECT C17 3 N5 O10 C18 CONECT O10 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C16 O4 C20 H19 CONECT O4 2 C19 HO4 CONECT C20 4 C10 C19 H201 H202 xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1B 1 O1B CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO9 1 O9 CONECT H16 1 C16 CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 END HET NCC 72 HETNAM NCC CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID FORMUL NCC C20 H31 N4 O16 P1 RESIDUE NCD 20 CONECT C6 4 C61 N1 C5 H61 CONECT C61 3 C6 O61 O62 CONECT O61 2 C61 H611 CONECT O62 1 C61 CONECT N1 3 C6 C2 H11 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H31 H32 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO51 CONECT H61 1 C6 CONECT H611 1 O61 CONECT H11 1 N1 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO51 1 O5 END HET NCD 20 HETNAM NCD N-CARBAMOYL-L-ASPARTATE FORMUL NCD C5 H8 N2 O5 RESIDUE NCE 69 CONECT C75 4 C72 N61 H75 H75A CONECT C72 4 C75 O32 H72 H72A CONECT O32 2 C72 C66 CONECT C66 4 O32 C63 H66 H66A CONECT C63 4 C66 N61 H63 H63A CONECT N61 3 C75 C63 C58 CONECT C58 4 N61 C55 H58 H58A CONECT C55 4 C58 C54 H55 H55A CONECT C54 3 C55 O84 N52 CONECT O84 1 C54 CONECT N52 3 C54 C51 HN52 CONECT C51 3 N52 C85 C49 CONECT C85 3 C51 C87 H85 CONECT C49 3 C51 C47 H49 CONECT C47 3 C49 C2 H47 CONECT C2 3 C47 C45 C87 CONECT C45 3 C2 C44 H45 CONECT C87 3 C85 C2 N1 CONECT N1 2 C87 C3 CONECT C3 3 N1 C4 C44 CONECT C4 3 C3 C6 H4 CONECT C44 3 C45 C3 C42 CONECT C42 3 C44 C40 H42 CONECT C40 3 C42 C6 H40 CONECT C6 3 C4 C40 N7 CONECT N7 3 C6 C9 HN7 CONECT C9 3 N7 O39 C10 CONECT O39 1 C9 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C36 C18 CONECT C36 4 N16 C33 H36 H36A CONECT C33 4 C36 O12 H33 H33A CONECT O12 2 C33 C27 CONECT C27 4 O12 C18 H27 H27A CONECT C18 4 N16 C27 H18 H18A CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT HN52 1 N52 CONECT H85 1 C85 CONECT H49 1 C49 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H4 1 C4 CONECT H42 1 C42 CONECT H40 1 C40 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H18 1 C18 CONECT H18A 1 C18 END HET NCE 69 HETSYN NCE N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide) HETNAM NCE 3,6-Bis[(3-morpholinopropionamido)] acridine FORMUL NCE C27 H33 N5 O4 RESIDUE NCF 35 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4A 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET NCF 35 HETSYN NCF NITROCEFIN HETNAM NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6 HETNAM 2 NCF -DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID FORMUL NCF C13 H14 N2 O4 S2 RESIDUE NCG 120 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 C10 CONECT C7 3 C3 C8 H6 CONECT C8 3 C7 C9 H5 CONECT C9 4 C4 C8 C13 O29 CONECT C10 4 C6 C11 SG H12 CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C1 C11 OXX H10 CONECT C13 4 C9 O14 C17 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 H14A H14B CONECT O19 1 C15 CONECT O26 2 C11 C27 CONECT C27 3 O26 O28 C68 CONECT O28 1 C27 CONECT O29 2 C9 H66 CONECT C68 3 C27 C71 C75 CONECT C69 3 C70 C74 O87 CONECT C70 3 C69 C71 H8B CONECT C71 3 C68 C70 C72 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 C83 CONECT C74 3 C69 C73 H6B CONECT C75 3 C68 C76 O82 CONECT C76 3 C75 C77 H3B CONECT C77 3 C72 C76 H4B CONECT O82 2 C75 H92 CONECT C83 4 C73 HNM1 HNM2 HNM3 CONECT O87 2 C69 C88 CONECT C88 4 O87 H7M1 H7M2 H7M3 CONECT C94 4 C95 C98 NX0 H2' CONECT C95 4 C94 O96 OXX H1' CONECT O96 2 C95 C97 CONECT C97 4 O96 C99 CXU H5' CONECT C98 4 C94 C99 OXA H3' CONECT C99 4 C97 C98 OXS H4' CONECT OXS 2 C99 H104 CONECT CXU 4 C97 HFM1 HFM2 HFM3 CONECT OXX 2 C12 C95 CONECT NX0 3 C94 CX2 H108 CONECT CX2 4 NX0 H2M1 H2M2 H2M3 CONECT OXA 2 C98 H120 CONECT N 3 CA C20 H9 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 C10 CB CONECT C 3 CA O5 N1 CONECT O5 1 C CONECT N1 3 C C21 H3 CONECT C21 4 N1 C22 H1 H7 CONECT C22 3 C21 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 H4 CONECT C20 3 N O34 C18 CONECT O34 1 C20 CONECT C18 4 C20 C14 H14 H15 CONECT C14 4 C18 C16 H16 H17 CONECT C16 4 C14 C19 N2 H18 CONECT C19 3 C16 O1 O4 CONECT O1 1 C19 CONECT O4 2 C19 H21 CONECT N2 3 C16 H19 H20 CONECT H8 1 C2 CONECT H2 1 C5 CONECT H6 1 C7 CONECT H5 1 C8 CONECT H12 1 C10 CONECT H11 1 C11 CONECT H10 1 C12 CONECT H13 1 C13 CONECT H14A 1 C17 CONECT H14B 1 C17 CONECT H66 1 O29 CONECT H8B 1 C70 CONECT H6B 1 C74 CONECT H3B 1 C76 CONECT H4B 1 C77 CONECT H92 1 O82 CONECT HNM1 1 C83 CONECT HNM2 1 C83 CONECT HNM3 1 C83 CONECT H7M1 1 C88 CONECT H7M2 1 C88 CONECT H7M3 1 C88 CONECT H2' 1 C94 CONECT H1' 1 C95 CONECT H5' 1 C97 CONECT H3' 1 C98 CONECT H4' 1 C99 CONECT H104 1 OXS CONECT HFM1 1 CXU CONECT HFM2 1 CXU CONECT HFM3 1 CXU CONECT H108 1 NX0 CONECT H2M1 1 CX2 CONECT H2M2 1 CX2 CONECT H2M3 1 CX2 CONECT H120 1 OXA CONECT H9 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H3 1 N1 CONECT H1 1 C21 CONECT H7 1 C21 CONECT H4 1 O3 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H21 1 O4 CONECT H19 1 N2 CONECT H20 1 N2 END HET NCG 120 HETSYN NCG NCSI-GLU, NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE HETNAM NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)- HETNAM 2 NCG 10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL- HETNAM 3 NCG OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-O HETNAM 4 NCG XY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE FORMUL NCG C45 H52 N4 O18 S1 RESIDUE NCH 38 CONECT O4 1 P1 CONECT P1 4 O4 O1 O3 O2 CONECT O1 2 P1 HO1 CONECT O3 2 P1 C4A CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C5 C4 CONECT C3 4 N1 H31 H32 H33 CONECT C5 4 N1 H51 H52 H53 CONECT C4 4 N1 H41 H42 H43 CONECT C1A 3 N1A C2A C6A CONECT N1A 3 C1A O1N O2N CONECT O1N 1 N1A CONECT O2N 1 N1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 O3 C3A C5A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A xxCONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A END HET NCH 38 HETNAM NCH P-NITROPHENYL-PHOSPHOCHOLINE FORMUL NCH C11 H18 N2 O6 P1 1+ RESIDUE NCI 85 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C20 C27 H18 CONECT C20 4 C18 C23 H20 H20A CONECT C23 4 C20 H23 H23A H23B CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C51 C87 H85 CONECT C87 3 N1 C2 C85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C77 C66 H63 CONECT C77 4 C63 C80 H77 H77A CONECT C80 4 C77 H80 H80A H80B CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCI 85 HETSYN NCI N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl HETSYN 2 NCI ]propanamide} HETNAM NCI 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridi HETNAM 2 NCI ne FORMUL NCI C33 H45 N5 O2 RESIDUE NCJ 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C20 C27 H18 CONECT C20 4 C18 H20 H20A H20B CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C51 C87 H85 CONECT C87 3 N1 C2 C85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C77 C66 H63 CONECT C77 4 C63 H77 H77A H77B CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCJ 79 HETSYN NCJ N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-y HETSYN 2 NCJ l]propanamide} HETNAM NCJ 3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridi HETNAM 2 NCJ ne FORMUL NCJ C31 H41 N5 O2 RESIDUE NCK 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C27 H18 H18A CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C20 C33 H30 CONECT C20 4 C30 H20 H20A H20B CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C87 C47 CONECT C87 3 N1 C2 C85 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C87 C51 H85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C66 H63 H63A CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C77 C72 H69 CONECT C77 4 C69 H77 H77A H77B CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCK 79 HETSYN NCK N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)pro HETSYN 2 NCK panamide] HETNAM NCK 3,6-Bis[3-(4-methylpiperidino)propionamido]acridine FORMUL NCK C31 H41 N5 O2 RESIDUE NCL 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C27 H18 H18A CONECT C27 4 C18 C20 C30 H27 CONECT C20 4 C27 H20 H20A H20B CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C4 C40 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C44 3 C3 C42 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C87 3 N1 C2 C85 CONECT C85 3 C87 C51 H85 CONECT C51 3 C49 C85 N52 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C66 H63 H63A CONECT C66 4 C63 C77 C69 H66 CONECT C77 4 C66 H77 H77A H77B CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H66 1 C66 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCL 79 HETSYN NCL N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-y HETSYN 2 NCL l]propanamide} HETNAM NCL 3,6-Bis{3-(3-[(3R)-methylpiperidino)]propionamido}acrid HETNAM 2 NCL ine FORMUL NCL C31 H41 N5 O2 RESIDUE NCM 18 CONECT C1 4 C2 C6 C7 H1 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 H71 H72 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET NCM 18 HETNAM NCM NORCAMPHOR FORMUL NCM C7 H10 O1 RESIDUE NCN 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 N1 C3 H2 CONECT C7 3 C3 O7 O8 CONECT O7 2 C7 HO7 CONECT O8 1 C7 xxCONECT HOP1 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HO7 1 O7 END HET NCN 36 HETSYN NCN NAMN HETNAM NCN NICOTINATE MONONUCLEOTIDE FORMUL NCN C11 H14 N1 O9 P1 RESIDUE NCO 25 CONECT N1 4 CO HN11 HN12 HN13 CONECT N2 4 CO HN21 HN22 HN23 CONECT N3 4 CO HN31 HN32 HN33 CONECT N4 4 CO HN41 HN42 HN43 CONECT N5 4 CO HN51 HN52 HN53 CONECT N6 4 CO HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET NCO 25 HETNAM NCO COBALT HEXAMMINE(III) FORMUL NCO Co1 H18 N6 3+ RESIDUE NCP 9 CONECT PT 4 CL1 CL2 N1 N2 CONECT CL1 1 PT CONECT CL2 1 PT CONECT N1 3 PT HN11 HN12 CONECT N2 3 PT HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET NCP 9 HETNAM NCP CIS-DIAMINODICHLOROPLATINUM FORMUL NCP Cl2 H4 N2 Pt1 RESIDUE NCQ 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C36 C11 CONECT C36 4 N16 C33 H36 H36A CONECT C33 4 C36 C30 H33 H33A CONECT C30 4 C33 C27 H30 H30A CONECT C27 4 C30 C73 H27 H27A CONECT C73 4 C27 C11 H73 H73A CONECT C11 4 N16 C73 H11 H11A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C87 C47 CONECT C87 3 N1 C2 C85 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C87 C51 H85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C75 C31 CONECT C75 4 N61 C72 H75 H75A CONECT C72 4 C75 C69 H72 H72A CONECT C69 4 C72 C66 H69 H69A CONECT C66 4 C69 C29 H66 H66A CONECT C29 4 C66 C31 H29 H29A CONECT C31 4 N61 C29 H31 H31A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 END HET NCQ 79 HETSYN NCQ N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide) HETNAM NCQ 3,6-Bis[3-(azepan-1-yl)propionamido]acridine FORMUL NCQ C31 H41 N5 O2 RESIDUE NCR 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT N3 3 C3 O1N O2N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO4 1 O4 END HET NCR 18 HETNAM NCR 2-NITRO-P-CRESOL FORMUL NCR C7 H7 N1 O3 RESIDUE NCS 84 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C4 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C6 C11 C20 H10 CONECT C11 4 C10 C12 O18 H11 CONECT C12 4 C1 C11 O1' H12 CONECT C13 4 C9 O14 C17 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O15 O16 CONECT O15 1 C15 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 H171 H172 CONECT O18 2 C11 C19 CONECT C19 3 O18 O19 C20 CONECT O19 1 C19 CONECT C20 4 C10 C19 C21 C25 CONECT C21 3 C20 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C20 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O27 C28 CONECT O27 2 C27 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 O27 H311 H312 H313 CONECT O1' 2 C12 C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 4 C2' C2M HN21 HN22 CONECT C2M 4 N2' HM21 HM22 HM23 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' C5M O5' H5' CONECT C5M 4 C5' HM51 HM52 HM53 CONECT O5' 2 C1' C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HM21 1 C2M CONECT HM22 1 C2M CONECT HM23 1 C2M CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET NCS 84 HETNAM NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1' HETNAM 2 NCS -[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSY HETNAM 3 NCS L-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDR HETNAM 4 NCS O-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] FORMUL NCS C35 H36 N1 O12 1+ RESIDUE NCT 26 CONECT N1 2 C1 C5 CONECT C1 3 N1 C2 HC1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 N1 C4 HC5 CONECT N2 3 C6 C9 C10 CONECT C6 4 C2 N2 C7 HC6 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 N2 C8 HC91 HC92 CONECT C10 4 N2 H101 H102 H103 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET NCT 26 HETSYN NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRI HETSYN 2 NCT DINE HETNAM NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE FORMUL NCT C10 H14 N2 RESIDUE NCV 32 CONECT N1 3 C6 C5 C1 CONECT C6 4 N1 H6 H6A H6B CONECT C5 3 N1 C11 C3 CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 C14 C13 H12 CONECT C14 4 C12 O4 H14 H14A CONECT O4 2 C14 HO4 CONECT C13 4 C12 O3 H13 H13A CONECT O3 2 C13 HO3 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 H4 H4A H4B CONECT C2 3 C3 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C1 HN2 CONECT C1 3 N1 N2 O1 CONECT O1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO4 1 O4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 END HET NCV 32 HETSYN NCV 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrim HETSYN 2 NCV idine-2,4(1H,3H)-dione, N-methyl-DHBT HETNAM NCV N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine FORMUL NCV C10 H16 N2 O4 RESIDUE NCW 50 CONECT S1 1 C7 CONECT C7 3 S1 N1 N2 CONECT N1 3 C7 C5 C1 CONECT C5 4 N1 C4 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 HC CONECT O2 2 C2 HD CONECT C6 4 C5 O1 H6C1 H6C2 CONECT O1 2 C6 C1 CONECT C1 4 N1 C2 O1 H1 CONECT N2 3 C7 C8 H2 CONECT C8 4 N2 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 C2 CONECT HD 1 O2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET NCW 50 HETNAM NCW (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabi HETNAM 2 NCW cyclo[3.2.1]octane-8-carbothioamide FORMUL NCW C15 H28 N2 O4 S1 RESIDUE NCX 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 CO7 C5 CONECT CO7 3 C7 O7 NH7 CONECT O7 1 CO7 CONECT NH7 3 CO7 HH71 HH72 CONECT C5 3 C7 C4 C6 CONECT C4 3 N9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N1 C6 CONECT N1 3 C1 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT C6 3 C5 C1 H6 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HH71 1 NH7 CONECT HH72 1 NH7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' END HET NCX 43 HETNAM NCX 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 NCX -5-NITRO-1H-INDOLE-3-CARBOXAMIDE FORMUL NCX C14 H16 N3 O9 P1 RESIDUE NCY 17 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT CN 4 N HCN1 HCN2 HCN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HXT 1 OXT END HET NCY 17 HETNAM NCY N-METHYLCYSTEINE FORMUL NCY C4 H9 N1 O2 S1 RESIDUE NCZ 42 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 C10 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O2 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 C12 CONECT C12 4 O4 C13 C16 H12 CONECT C13 4 C12 C14 O5 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C12 C15 O6 H16 CONECT O6 2 C16 H6 CONECT O5 2 C13 H5 CONECT O2 2 C9 H2 CONECT C4 3 C5 C3 C18 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O1 CONECT O1 2 C2 C17 CONECT C17 4 O1 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H6 1 O6 CONECT H5 1 O5 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NCZ 42 HETNAM NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC A HETNAM 2 NCZ CID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER FORMUL NCZ C18 H18 O6 RESIDUE ND4 5 CONECT N 4 D1 D2 D3 D4 CONECT D1 1 N CONECT D2 1 N CONECT D3 1 N CONECT D4 1 N END HET ND4 5 HETNAM ND4 AMMONIUM CATION WITH D FORMUL ND4 N1 1+ RESIDUE NDA 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 4 C3N N7N HC71 HC72 CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT HC71 1 C7N CONECT HC72 1 C7N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NDA 72 HETNAM NDA 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE FORMUL NDA C21 H29 N7 O13 P2 RESIDUE NDB 31 CONECT CAA 4 NAL HAA HAAA HAAB CONECT CAB 4 NAL HAB HABA HABB CONECT OAC 1 SAM CONECT OAD 2 SAM H18 CONECT OAE 2 CAG HOAE CONECT OAF 1 SAM CONECT CAG 4 OAE CAI HAG HAGA CONECT CAH 4 CAJ CAK HAH HAHA CONECT CAI 4 CAG NAL HAI HAIA CONECT CAJ 4 CAH NAL HAJ HAJA CONECT CAK 4 CAH SAM HAK HAKA CONECT NAL 4 CAA CAB CAI CAJ CONECT SAM 4 OAC OAD OAF CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT H18 1 OAD END HET NDB 31 HETNAM NDB N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium FORMUL NDB C7 H18 N1 O4 S1 1+ RESIDUE NDC 86 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N CC6 CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT CC1 3 OC1 CC2 CC6 CONECT OC1 1 CC1 CONECT CC2 4 CC1 CC3 HC21 HC22 CONECT CC3 4 CC2 CC4 HC31 HC32 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 C4N CC1 CC5 HC6 xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC6 1 CC6 END HET NDC 86 HETNAM NDC NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE FORMUL NDC C27 H35 N7 O15 P2 RESIDUE NDD 24 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C2' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C6' CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C2' 3 C2 O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' HO2 CONECT C6' 3 C6 O3' O4' CONECT O3' 1 C6' CONECT O4' 2 C6' HO4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2' CONECT HO4 1 O4' END HET NDD 24 HETNAM NDD 2,6-DICARBOXYNAPHTHALENE FORMUL NDD C12 H8 O4 RESIDUE NDE 86 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H71N H72N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N C3 CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2N CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3N CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4D CONECT C5D 4 C4D O5D H51N H52N CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT PA 4 O1A O3 O2A O5B CONECT O1A 1 PA CONECT O3 2 PN PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3A CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C4N C2 O31 H31 CONECT O31 2 C3 H311 CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H4D 1 C4D CONECT H51N 1 C5D CONECT H52N 1 C5D xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H311 1 O31 END HET NDE 86 HETSYN NDE NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE) HETNAM NDE ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER WITH HETNAM 2 NDE 3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-P HETNAM 3 NDE ROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT FORMUL NDE C24 H32 N7 O20 P3 RESIDUE NDF 28 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA C2 H CONECT C2 3 N O2' C1 CONECT O2' 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HO1 1 O1 END HET NDF 28 HETNAM NDF N-(CARBOXYCARBONYL)-D-PHENYLALANINE FORMUL NDF C11 H11 N1 O5 RESIDUE NDG 30 CONECT C1 4 C2 O O1L H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O 2 C1 C5 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT N2 3 C2 C7 HA CONECT O1L 2 C1 H1L CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 CONECT HA 1 N2 CONECT H1L 1 O1L END HET NDG 30 HETNAM NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE FORMUL NDG C8 H15 N1 O6 RESIDUE NDH 22 CONECT OH2 2 C1 HH2 CONECT C1 4 OH2 C2 C8A H1 CONECT C2 4 C1 OH1 C3 H2 CONECT OH1 2 C2 HH1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT HH2 1 OH2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HH1 1 OH1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET NDH 22 HETSYN NDH (1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL HETNAM NDH (1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE FORMUL NDH C10 H10 O2 RESIDUE NDM 27 CONECT CN9 4 N9 HN91 HN92 HN93 CONECT N9 3 CN9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN1 CONECT C2 4 N3 N2 N1 H22 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C6 4 N1 O6 C5 H66 CONECT O6 2 C6 HO1 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 CN7 C8 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C8 3 N9 N7 HC81 CONECT HN91 1 CN9 CONECT HN92 1 CN9 CONECT HN93 1 CN9 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT H66 1 C6 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT HC81 1 C8 CONECT HN1 1 N3 CONECT HO1 1 O6 END HET NDM 27 HETNAM NDM 7,9-DIMETHYLGUANINE FORMUL NDM C7 H14 N5 O1 1+ RESIDUE NDN 35 CONECT P 4 OP1 OP2 OP3 OR5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OR5 2 P CR5 CONECT CR5 4 OR5 CR4 HR5 HR5A CONECT CR4 4 CR5 CR3 OR1 HR4 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 CR1 HR2 HR2A CONECT CR1 4 CR2 OR1 N1 HR1 CONECT OR1 2 CR4 CR1 CONECT N1 3 CR1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N5 CONECT C6 3 N1 C5 H6 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT HR5 1 CR5 CONECT HR5A 1 CR5 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HR2A 1 CR2 CONECT HR1 1 CR1 CONECT HN3 1 N3 CONECT H6 1 C6 END HET NDN 35 HETSYN NDN [(2R,3S,5R)-3-HYDROXY-5-(5-NITRO-2,4-DIOXO-PYRIMIDIN-1- HETSYN 2 NDN YL)OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE HETNAM NDN 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL NDN C9 H12 N3 O10 P1 RESIDUE NDO 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 2 C6A HO6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT HO6A 1 O6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X END HET NDO 75 HETNAM NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE HETNAM 2 NDO PHOSPHATE FORMUL NDO C21 H27 N6 O18 P3 RESIDUE NDP 78 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H21N CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H41N H42N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A xxCONECT H21N 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H41N 1 C4N CONECT H42N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X END HET NDP 78 HETNAM NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHA HETNAM 2 NDP TE FORMUL NDP C21 H30 N7 O17 P3 RESIDUE NDR 48 CONECT O22 1 C21 CONECT C21 3 O22 C20 C19 CONECT C20 4 C21 C18 H201 H202 CONECT C19 3 C21 C17 H19 CONECT C17 3 C19 C15 C14 CONECT C15 4 C17 C9 H151 H152 CONECT C14 4 C17 C18 C8 H23 CONECT C18 4 C20 C14 H181 H182 CONECT C8 4 C14 C3 C13 H24 CONECT C3 4 C8 C9 C1 H25 CONECT C9 4 C15 C3 H91 H92 CONECT C13 4 C8 C6 H131 H132 CONECT C6 4 C13 C2 H61 H62 CONECT C2 4 C6 C1 C7 C5 CONECT C1 4 C3 C2 C4 H26 CONECT C7 4 C2 H71 H72 H73 CONECT C5 4 C2 O12 C10 C11 CONECT O12 2 C5 H12 CONECT C10 4 C5 C4 H101 H102 CONECT C4 4 C1 C10 H41 H42 CONECT C11 2 C5 C16 CONECT C16 2 C11 H16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H16 1 C16 CONECT H23 1 C14 CONECT H24 1 C8 CONECT H25 1 C3 CONECT H26 1 C1 END HET NDR 48 HETNAM NDR (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one FORMUL NDR C20 H26 O2 RESIDUE NDS 29 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 C4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 4 S1 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C1 C7 C5 CONECT C1 4 N1 H11 H12 H13 CONECT C7 4 N1 H71 H72 H73 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NDS 29 HETNAM NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE FORMUL NDS C7 H17 N1 O3 S1 RESIDUE NDT 34 CONECT C1 3 C4 C8 C2 CONECT C4 3 C1 C5 B1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 H8 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 N2 CONECT N2 3 N1 B1 S1 CONECT B1 3 C4 N2 O1 CONECT O1 2 B1 HO1 CONECT S1 4 N2 O2 O3 C15 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C15 3 S1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C18 H211 H212 H213 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET NDT 34 HETNAM NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1 HETNAM 2 NDT -OL FORMUL NDT C14 H13 B1 N2 O3 S1 RESIDUE NDU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H51' H52' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H21' H22' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 N1 C5 H611 H612 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT H1' 1 C1' CONECT H611 1 C6 CONECT H612 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 END HET NDU 37 HETNAM NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE FORMUL NDU C9 H14 N3 O10 P1 RESIDUE NDV 45 CONECT C1 4 C6 H1 H1A H1B CONECT N1 3 C3 C14 HN1 CONECT O1 2 C2 HO1 CONECT S1 2 C6 C13 CONECT C2 3 O1 O2 C12 CONECT N2 3 C4 HN2 HN2A CONECT O2 1 C2 CONECT C3 3 N1 O3 C4 CONECT N3 3 C12 C13 HN3 CONECT O3 1 C3 CONECT C4 4 N2 C3 C5 H4 CONECT O4 1 C15 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 S1 C12 C16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C2 N3 C6 H12 CONECT C13 4 S1 N3 C14 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 O4 C14 H15 CONECT C16 4 C6 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET NDV 45 HETNAM NDV (2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}- HETNAM 2 NDV 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 NDV acid FORMUL NDV C16 H21 N3 O4 S1 RESIDUE NDZ 37 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CAJ HB HBA CONECT CAJ 4 CB CAD CAR OAI CONECT CAD 3 CAJ OAA OAE CONECT OAA 1 CAD CONECT OAE 2 CAD HOAE CONECT CAR 4 CAJ CAQ HAR HARA CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAQ CAG HAH CONECT CAQ 4 CAR CAH OAP HAQ CONECT OAP 2 CAQ CAO CONECT CAO 4 OAP CAF HAO HAOA CONECT CAF 4 CAO OAB CAG HAF CONECT OAB 2 CAF HOAB CONECT CAG 4 CAH CAF OAC HAG CONECT OAC 2 CAG HOAC CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAE 1 OAE CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAH 1 CAH CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAF 1 CAF CONECT HOAB 1 OAB CONECT HAG 1 CAG CONECT HOAC 1 OAC END HET NDZ 37 HETNAM NDZ (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7- HETNAM 2 NDZ dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic aci HETNAM 3 NDZ d FORMUL NDZ C11 H17 N1 O8 RESIDUE NE1 23 CONECT CL18 1 C10 CONECT C10 3CL18 C9 C11 CONECT C9 3 C10 CL17 C8 CONECT CL17 1 C9 CONECT C8 3 C9 CL16 C7 CONECT CL16 1 C8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL14 C1 CONECT CL14 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL13 C1 CONECT CL13 1 C6 CONECT C1 3 C2 C6 O15 CONECT O15 2 C1 HO15 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO15 1 O15 END HET NE1 23 HETNAM NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL FORMUL NE1 C12 H5 Cl5 O1 RESIDUE NE2 23 CONECT CL17 1 C9 CONECT C9 3CL17 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C10 3 C9 CL16 C11 CONECT CL16 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL14 C6 CONECT CL14 1 C5 CONECT C6 3 C5 O15 C1 CONECT O15 2 C6 HO15 CONECT C1 3 C2 C6 CL13 CONECT CL13 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO15 1 O15 END HET NE2 23 HETNAM NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL FORMUL NE2 C12 H6 Cl4 O1 RESIDUE NE6 61 CONECT O1 2 C2 C6 CONECT C2 3 O1 C3 O2 CONECT C3 4 C2 C4 C15 H3 CONECT O2 1 C2 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C7 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 N12 H12 CONECT C13 3 N12 O14 O13 CONECT C14 4 O14 H14 H14A H14B CONECT C15 3 C3 C16 O15 CONECT C16 3 C15 C17 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT N12 2 C12 C13 CONECT O14 2 C13 C14 CONECT O13 1 C13 CONECT O4 1 C4 CONECT O15 1 C15 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET NE6 61 HETNAM NE6 methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4 HETNAM 2 NE6 -dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexyliden HETNAM 3 NE6 e]carbamate FORMUL NE6 C23 H31 N1 O6 RESIDUE NE8 38 CONECT C15 4 C14 C16 H151 H152 CONECT C14 4 C15 C5 H141 H142 CONECT C5 3 C14 C4 C6 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 H231 H232 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O22 C3 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 C12 H11 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET NE8 38 HETNAM NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G] HETNAM 2 NE8 QUINAZOLIN-8-ONE FORMUL NE8 C17 H15 N5 O1 RESIDUE NEA 40 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET NEA 40 HETNAM NEA 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE FORMUL NEA C12 H18 N6 O3 S1 RESIDUE NEB 26 CONECT C1 4 N1 C2 C6 H1 CONECT N1 4 C1 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 END HET NEB 26 HETNAM NEB 2-DEOXY-D-STREPTAMINE FORMUL NEB C6 H15 N2 O3 1+ RESIDUE NEC 38 CONECT C5' 3 O5' N5' C4' CONECT O5' 1 C5' CONECT N5' 3 C5' C51 HN5 CONECT C51 4 N5' C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN5 1 N5' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET NEC 38 HETNAM NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE FORMUL NEC C12 H16 N6 O4 RESIDUE NED 28 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 4 C2 H21 H22 H23 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 N6 H61 H62 CONECT N6 4 C6 HN61 HN62 H63 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H63 1 N6 END HET NED 28 HETNAM NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL NED C6 H16 N2 O4 2+ RESIDUE NEE 39 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAJ CAU CONECT CAJ 3 CAP CAT H4 CONECT CAU 3 CAP CL1 CAQ CONECT CL1 1 CAU CONECT CAQ 3 CAU CAB CAK CONECT CAB 4 CAQ H5 H6 H7 CONECT CAK 3 CAQ CAT H8 CONECT CAT 3 CAJ CAK OAO CONECT OAO 2 CAT CAS CONECT CAS 3 OAO CAL CAG CONECT CAL 3 CAS CAR H9 CONECT CAG 3 CAS CAD H10 CONECT CAD 3 CAG CAF H11 CONECT CAF 3 CAD CAR H12 CONECT CAR 3 CAL CAF CAM CONECT CAM 4 CAR NAV H13 H14 CONECT NAV 3 CAM CAH CAI CONECT CAH 3 NAV CAE H15 CONECT CAE 3 CAH NAN H16 CONECT NAN 2 CAE CAI CONECT CAI 3 NAV NAN H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAK CONECT H9 1 CAL CONECT H10 1 CAG CONECT H11 1 CAD CONECT H12 1 CAF CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAH CONECT H16 1 CAE CONECT H17 1 CAI END HET NEE 39 HETNAM NEE 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole FORMUL NEE C18 H17 Cl1 N2 O1 RESIDUE NEG 37 CONECT O1 2 C8 HO1 CONECT C8 3 O1 O2 C7 CONECT O2 1 C8 CONECT C7 4 C8 N3 H71 H72 CONECT N3 3 C7 C9 N2 CONECT C9 4 N3 H91 H92 H93 CONECT N2 3 N3 C6 HN2 CONECT C6 3 N2 O4 C5 CONECT O4 1 C6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 N4 C3 H4 CONECT N4 3 C4 HN41 HN42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET NEG 37 HETSYN NEG 3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3 HETSYN 2 NEG ,4,6-TETRADEOXY-L-THREO-HEXOSE HETNAM NEG NEGAMYCIN FORMUL NEG C9 H20 N4 O4 RESIDUE NEH 10 CONECT N 3 CA H HN1 CONECT CA 4 N CB HA2 HA3 CONECT CB 4 CA HB1 HB2 HB3 CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 N END HET NEH 10 HETNAM NEH ETHANAMINE FORMUL NEH C2 H7 N1 RESIDUE NEI 38 CONECT C52 4 C51 H521 H522 H523 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 I2 N1 CONECT I2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NEI 38 HETNAM NEI (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL- HETNAM 2 NEI 3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE FORMUL NEI C12 H15 I1 N6 O4 RESIDUE NEM 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 CM CONECT CM 4 NE2 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET NEM 23 HETNAM NEM NE2-METHYLATED HISTIDINE FORMUL NEM C7 H11 N3 O2 RESIDUE NEN 18 CONECT O1 1 C2 CONECT N1 3 C2 C3 C5 CONECT C1 4 C2 C4 H11 H12 CONECT O2 1 C3 CONECT C2 3 O1 N1 C1 CONECT C3 3 N1 O2 C4 CONECT C4 4 C1 C3 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NEN 18 HETNAM NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE FORMUL NEN C6 H9 N1 O2 RESIDUE NEO 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 C10 O11 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET NEO 29 HETNAM NEO NEOPTERIN FORMUL NEO C9 H11 N5 O4 RESIDUE NEP 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 P CONECT P 4 NE2 O1P O2P O3P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 xxCONECT HOP1 1 O1P xxCONECT HOP2 1 O2P CONECT HXT 1 OXT END HET NEP 25 HETNAM NEP N1-PHOSPHONOHISTIDINE FORMUL NEP C6 H10 N3 O5 P1 RESIDUE NEQ 16 CONECT N1 3 C1 C4 C5 CONECT O1 1 C1 CONECT O2 1 C4 CONECT C1 3 N1 O1 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 N1 O2 C3 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NEQ 16 HETNAM NEQ N-ETHYLMALEIMIDE FORMUL NEQ C6 H7 N1 O2 RESIDUE NER 72 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET NER 72 HETSYN NER CIS-15-TETRACOSENOIC ACID HETNAM NER (15E)-TETRACOS-15-ENOIC ACID FORMUL NER C24 H46 O2 RESIDUE NES 29 CONECT N4 3 C7 C3 HN4 CONECT C7 4 N4 C8 HC71 HC72 CONECT C8 4 C7 S HC81 HC82 CONECT S 4 C8 O1S O2S O3S CONECT O1S 2 S HXT CONECT O2S 1 S CONECT O3S 1 S CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 HC21 HC22 CONECT C3 4 N4 C2 C4 C6 CONECT C4 4 C3 O5 HC41 HC42 CONECT O5 2 C4 HO5 CONECT C6 4 C3 O7 HC61 HC62 CONECT O7 2 C6 HO7 CONECT HN4 1 N4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HXT 1 O1S CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO7 1 O7 END HET NES 29 HETNAM NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULF HETNAM 2 NES ONIC ACID FORMUL NES C6 H15 N1 O6 S1 RESIDUE NET 29 CONECT N1 4 C1 C3 C5 C7 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET NET 29 HETNAM NET TETRAETHYLAMMONIUM ION FORMUL NET C8 H20 N1 1+ RESIDUE NEU 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 C10 O11 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET NEU 29 HETSYN NEU 2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H HETSYN 2 NEU )-ONE HETNAM NEU L-NEOPTERIN FORMUL NEU C9 H11 N5 O4 RESIDUE NEV 34 CONECT N1 2 C2 C11 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C12 CONECT C4A 3 C4 N5 C11 CONECT N5 3 C4A C6 HN5 CONECT C6 3 N5 C6A O13 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 N11 CONECT N11 3 C10 C11 C14 CONECT C11 3 N1 C4A N11 CONECT C12 4 C4 H121 H122 H123 CONECT O13 1 C6 CONECT C14 4 N11 C15 C16 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C14 C15 H161 H162 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NEV 34 HETNAM NEV NEVIRAPINE FORMUL NEV C15 H14 N4 O1 RESIDUE NEW 24 CONECT O2 2 C9 HO2 CONECT C9 3 O2 C8 C10 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C10 3 C9 CL4 C11 CONECT CL4 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 C3 CONECT C7 3 C8 C12 H7 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 O1 C1 CONECT O1 2 C6 HO1 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 END HET NEW 24 HETNAM NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL FORMUL NEW C12 H6 Cl4 O2 RESIDUE NEX 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C18 O4 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C38 O24 CONECT C26 4 C21 C25 C27 O24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET NEX 100 HETSYN NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5 HETSYN 2 NEX ',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-CIS HETSYN 3 NEX -NEOXANTHIN HETNAM NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R) HETNAM 2 NEX -4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL HETNAM 3 NEX ]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-N HETNAM 4 NEX ONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL FORMUL NEX C40 H56 O4 RESIDUE NEZ 41 CONECT C14 4 C5 C15 H141 H142 CONECT C5 3 C14 C4 C6 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 H231 H232 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O22 C3 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 C12 H11 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C24 C20 CONECT C24 4 C19 H241 H242 H243 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 END HET NEZ 41 HETNAM NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMID HETNAM 2 NEZ AZO[4,5-G]QUINAZOLIN-8-ONE FORMUL NEZ C18 H17 N5 O1 RESIDUE NF 69 CONECT O11 1 C11 CONECT C11 3 O11 N21 CXT CONECT N21 3 C11 C12 C31 CONECT C12 4 N21 C22 H112 H122 CONECT C31 3 N21 O31 CX3 CONECT O31 1 C31 CONECT CX3 3 C31 CXD C41 CONECT CXD 3 CX3 CXT CXN CONECT CXT 3 C11 CXD C91 CONECT C91 3 CXT C81 H91 CONECT C81 3 C91 C71 H81 CONECT C71 3 C81 CXN H71 CONECT CXN 3 CXD C71 C61 CONECT C61 3 CXN C51 H61 CONECT C51 3 C61 C41 H51 CONECT C41 3 CX3 C51 H41 CONECT C22 4 C12 N32 H212 H222 CONECT N32 4 C22 C42 H312 H322 CONECT C42 4 N32 C52 H412 H422 CONECT C52 4 C42 C62 H512 H522 CONECT C62 4 C52 N72 H612 H622 CONECT N72 4 C62 C82 H712 H722 CONECT C82 4 N72 C92 H812 H822 CONECT O13 1 C13 CONECT C13 3 O13 N23 CXV CONECT N23 3 C13 C92 C33 CONECT C92 4 C82 N23 H912 H922 CONECT C33 3 N23 O33 CX5 CONECT O33 1 C33 CONECT CX5 3 C33 CXF C43 CONECT CXF 3 CX5 CXV CXP CONECT CXV 3 C13 CXF C93 CONECT C93 3 CXV C83 H93 CONECT C83 3 C93 C73 H83 CONECT C73 3 C83 CXP H73 CONECT CXP 3 CXF C73 C63 CONECT C63 3 CXP C53 H63 CONECT C53 3 C63 C43 H53 CONECT C43 3 CX5 C53 H43 CONECT H112 1 C12 CONECT H122 1 C12 CONECT H91 1 C91 CONECT H81 1 C81 CONECT H71 1 C71 CONECT H61 1 C61 CONECT H51 1 C51 CONECT H41 1 C41 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H312 1 N32 CONECT H322 1 N32 CONECT H412 1 C42 CONECT H422 1 C42 CONECT H512 1 C52 CONECT H522 1 C52 CONECT H612 1 C62 CONECT H622 1 C62 CONECT H712 1 N72 CONECT H722 1 N72 CONECT H812 1 C82 CONECT H822 1 C82 CONECT H912 1 C92 CONECT H922 1 C92 CONECT H93 1 C93 CONECT H83 1 C83 CONECT H73 1 C73 CONECT H63 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 END HET NF 69 HETSYN NF LU-79553 HETNAM NF N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE FORMUL NF C31 H30 N4 O4 2+ RESIDUE NF2 37 CONECT F2 1 C2 CONECT C2 3 F2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 F4 C5 CONECT F4 1 C4 CONECT C1 3 C2 C6 C1' CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 CM CONECT CM 4 C5 HM1 HM2 HM3 CONECT C1' 4 C1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET NF2 37 HETNAM NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PH HETNAM 2 NF2 OSPHONO-D-RIBITOL FORMUL NF2 C12 H15 F2 O7 P1 RESIDUE NFA 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET NFA 24 HETNAM NFA PHENYLALANINE AMIDE FORMUL NFA C9 H12 N2 O1 RESIDUE NFB 11 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 2 NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFB 11 HETNAM NFB NI-FE ACTIVE CENTER B-FORM FORMUL NFB C3 H2 Fe1 N1 Ni1 O3 RESIDUE NFC 12 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 3 NI FE O5 CONECT O5 1 O4 CONECT H3 1 C3 CONECT H1 1 C1 END HET NFC 12 HETNAM NFC NI-FE ACTIVE CENTER A-FORM FORMUL NFC C3 H2 Fe1 N1 Ni1 O4 RESIDUE NFD 71 CONECT PA 4 O1A O2A O3 O5'A CONECT PN 4 O1N O2N O3 O5'N CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT NN1 3 C2N C6N C1'N CONECT O1N 1 PN CONECT C2A 3 N1A F2A N3A CONECT F2A 1 C2A CONECT O2A 2 PA HAO2 CONECT C2N 3 NN1 C3N HC2 CONECT O2N 1 PN CONECT O3 2 PA PN CONECT N3A 2 C2A C4A CONECT C3N 3 C2N C4N C7N CONECT C4A 3 N3A C5A N9A CONECT C4N 3 C3N C5N HC4 CONECT C5A 3 C4A C6A N7A CONECT C5N 3 C4N C6N HC5 CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HAN6 HANA CONECT C6N 3 NN1 C5N HC6 CONECT N7A 2 C5A C8A CONECT C7N 3 C3N NN7 O7N CONECT NN7 3 C7N HNN7 HNNA CONECT O7N 1 C7N CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C1'N 4 NN1 C2'N O4'N HC1A CONECT C2'A 4C1'A O2'A C3'A HC2' CONECT O2'A 2C2'A HO2' CONECT C2'N 4C1'N O2'N C3'N HC2A CONECT O2'N 2C2'N HO2A CONECT C3'A 4C2'A O3'A C4'A HC3' CONECT O3'A 2C3'A HO3' CONECT C3'N 4C2'N O3'N C4'N HC3A CONECT O3'N 2C3'N HO3A CONECT C4'A 4C3'A O4'A C5'A HC4' CONECT O4'A 2C1'A C4'A CONECT C4'N 4C3'N O4'N C5'N HC4A CONECT O4'N 2C1'N C4'N CONECT C5'A 4C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5'N 4C4'N O5'N HC5B HC5C CONECT O5'N 2 PN C5'N xxCONECT HAO2 1 O2A CONECT HC2 1 C2N CONECT HC4 1 C4N CONECT HC5 1 C5N CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT HC6 1 C6N CONECT HNN7 1 NN7 CONECT HNNA 1 NN7 CONECT HC8 1 C8A CONECT HC1' 1C1'A CONECT HC1A 1C1'N CONECT HC2' 1C2'A CONECT HO2' 1O2'A CONECT HC2A 1C2'N CONECT HO2A 1O2'N CONECT HC3' 1C3'A CONECT HO3' 1O3'A CONECT HC3A 1C3'N CONECT HO3A 1O3'N CONECT HC4' 1C4'A CONECT HC4A 1C4'N CONECT HC5' 1C5'A CONECT HC5A 1C5'A CONECT HC5B 1C5'N CONECT HC5C 1C5'N END HET NFD 71 HETSYN NFD 2-fluoro-NAD+ HETNAM NFD Nicotinamide 2-fluoro-adenine dinucleotide FORMUL NFD C21 H26 F1 N7 O14 P2 RESIDUE NFE 10 CONECT NI 1 S4 CONECT FE 4 C1 C2 S3 S4 CONECT C1 2 FE O1 CONECT C2 2 FE O2 CONECT S3 2 FE O3 CONECT S4 2 NI FE CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 S3 HO3 CONECT HO3 1 O3 END HET NFE 10 HETNAM NFE NI-FE ACTIVE CENTER FORMUL NFE C2 H1 Fe1 Ni1 O3 S2 RESIDUE NFF 53 CONECT C 3 O CA H CONECT N 3 CA CAU HN CONECT O 1 C CONECT CA 4 C N CB HAA CONECT CB 4 CA NAQ SAS HB CONECT CAA 4 CAO HAAA HAAB HAAC CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAE 2 CAT HOAE CONECT OAF 1 CAU CONECT OAG 1 CAT CONECT CAI 3 CAJ CAL HAI CONECT CAJ 3 CAI CAM HAJ CONECT CAK 3 CAN CAV HAK CONECT CAL 3 CAI CAX HAL CONECT CAM 3 CAJ CAY HAM CONECT CAN 3 CAK CAX HAN CONECT CAO 4 CAA OAR HAO HAOA CONECT NAQ 3 CB CBB HNAQ CONECT OAR 2 CAO CAV CONECT SAS 2 CB CBC CONECT CAT 3 OAE OAG CBB CONECT CAU 3 N OAF CAW CONECT CAV 3 CAK OAR CAW CONECT CAW 3 CAU CAV CAY CONECT CAX 3 CAL CAN CAY CONECT CAY 3 CAM CAW CAX CONECT CBB 4 NAQ CAT CBC HBB CONECT CBC 4 CAB CAC SAS CBB CONECT H 1 C CONECT HN 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HBB 1 CBB END HET NFF 53 HETSYN NFF Nafacillin, bound form HETNAM NFF (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]a HETNAM 2 NFF mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo HETNAM 3 NFF xylic acid FORMUL NFF C21 H24 N2 O5 S1 RESIDUE NFG 37 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 F C3 H2 CONECT F 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O1 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H4O1 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 N1 C13 CONECT N1 3 C12 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N2 C15 CONECT N2 3 C14 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3O1 1 O3 CONECT H4 1 C4 CONECT H4O1 1 O4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET NFG 37 HETNAM NFG 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-GLUCOPYRANOSI HETNAM 2 NFG DE FORMUL NFG C12 H13 F1 N2 O9 RESIDUE NFH 51 CONECT C 3 O N1 CA CONECT N 3 CM CN ON CONECT O 1 C CONECT C1 3 O1 N2 CA1 CONECT N1 3 C CA1 HN1 CONECT O1 1 C1 CONECT N2 3 C1 CN2 H2 CONECT CA 4 C CB CN HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CM 3 N OM HM CONECT OM 1 CM CONECT CN 4 N CA HN HNA CONECT ON 2 N HON CONECT CA1 4 C1 N1 CB1 HA1 CONECT CB1 4 CA1 CG1 CG2 CG3 CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT CG1 4 CB1 HG1 HG1A HG1B CONECT CG2 4 CB1 HG2 HG2A HG2B CONECT CG3 4 CB1 HG3 HG3A HG3B CONECT CN2 4 N2 HN2 HN2A H29 CONECT HN1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HM 1 CM CONECT HN 1 CN CONECT HNA 1 CN CONECT HON 1 ON CONECT HA1 1 CA1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HN2 1 CN2 CONECT HN2A 1 CN2 CONECT H29 1 CN2 END HET NFH 51 HETNAM NFH N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpen HETNAM 2 NFH tanoyl]-N,3-dimethyl-L-valinamide FORMUL NFH C15 H29 N3 O4 RESIDUE NFL 29 CONECT F3 1 C15 CONECT C15 4 F3 F1 F2 C9 CONECT F1 1 C15 CONECT F2 1 C15 CONECT C9 3 C15 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N2 3 C11 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 C5 CONECT C2 3 C1 C6 C3 CONECT C6 3 C2 O8 O7 CONECT O8 2 C6 HO8 CONECT O7 1 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET NFL 29 HETSYN NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLI HETSYN 2 NFL C ACID HETNAM NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID FORMUL NFL C13 H9 F3 N2 O2 RESIDUE NFM 22 CONECT C1 3 N1 N3 C4 CONECT N1 2 C1 C2 CONECT O1 1 C7 CONECT C2 3 N1 N2 C5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 C1 C3 C6 CONECT N4 3 C6 C7 HN4 CONECT C5 4 C2 H5 H5A H5B CONECT C6 4 C4 N4 H6 H6A CONECT C7 3 O1 N4 H7 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 END HET NFM 22 HETNAM NFM N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide FORMUL NFM C7 H10 N4 O1 RESIDUE NFN 50 CONECT O1 2 C2 C17 CONECT C4 3 C3 C10 H4 CONECT C3 3 C4 C2 H3 CONECT C10 3 C4 C9 C5 CONECT C2 3 O1 C3 C1 CONECT C9 3 C10 C1 C8 CONECT C1 3 C2 C9 C11 CONECT C5 3 C10 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT O3 1 C14 CONECT C14 3 O3 N2 C12 CONECT N2 3 C14 C16 C13 CONECT C16 4 N2 C21 C15 H16 CONECT C21 3 C16 O4 O5 CONECT O4 1 C21 CONECT O5 1 C21 CONECT C15 4 C16 C19 C20 S1 CONECT C19 4 C15 H191 H192 H193 CONECT C20 4 C15 H201 H202 H203 CONECT S1 2 C15 C13 CONECT C13 4 N2 S1 C12 H13 CONECT C12 4 C14 C13 N1 H12 CONECT N1 3 C12 C11 HN1 CONECT C11 3 C1 N1 O2 CONECT O2 1 C11 CONECT C17 4 O1 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NFN 50 HETNAM NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETH HETNAM 2 NFN YL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLAT HETNAM 3 NFN E FORMUL NFN C21 H21 N2 O5 S1 1- RESIDUE NFO 11 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 2 NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFO 11 HETNAM NFO NI-FE OXIDIZED ACTIVE CENTER FORMUL NFO C3 H2 Fe1 N1 Ni1 O3 RESIDUE NFP 40 CONECT C1 3 C2 S1 H1 CONECT C2 3 C1 C3 H3 CONECT C3 4 C2 N1 C4 H5 CONECT N1 3 C3 H6 H21 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C6 C10 H15 CONECT C12 3 C13 C17 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 S1 C16 CONECT S1 4 C1 C15 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C16 3 C15 C17 H19 CONECT C17 3 C12 C16 H20 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H5 1 C3 CONECT H6 1 N1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 N1 END HET NFP 40 HETNAM NFP (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine FORMUL NFP C17 H19 N1 O2 S1 RESIDUE NFQ 19 CONECT C 3 O1 O2 CA CONECT N 3 CA CF HN CONECT O1 2 C HO1 CONECT O2 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CF 3 N NF HF CONECT NF 2 CF HNF CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT HN 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HF 1 CF CONECT HNF 1 NF CONECT HOD2 1 OD2 END HET NFQ 19 HETSYN NFQ N-formimino-L-Aspartate HETNAM NFQ N-[(E)-iminomethyl]-L-aspartic acid FORMUL NFQ C5 H8 N2 O4 RESIDUE NFR 10 CONECT NI 1 FE CONECT FE 4 NI C3 C2 C1 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT H3 1 C3 CONECT H1 1 C1 END HET NFR 10 HETNAM NFR NI-FE REDUCED ACTIVE CENTER FORMUL NFR C3 H2 Fe1 N1 Ni1 O2 RESIDUE NFS 10 CONECT NI1 3 S2 S3 S5 CONECT FE1 2 S1 S2 CONECT FE2 3 S1 S4 S5 CONECT FE3 3 S3 S4 S5 CONECT FE4 3 S1 S3 S4 CONECT S1 3 FE1 FE2 FE4 CONECT S2 2 NI1 FE1 CONECT S3 3 NI1 FE3 FE4 CONECT S4 3 FE2 FE3 FE4 CONECT S5 3 NI1 FE2 FE3 END HET NFS 10 HETNAM NFS FE(4)-NI(1)-S(5) CLUSTER FORMUL NFS Fe4 Ni1 S5 RESIDUE NFT 62 CONECT C46 3 C09 C47 C52 CONECT C08 3 C09 C07 H08 CONECT C09 3 C46 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C06 H11 CONECT C07 3 C08 C06 H07 CONECT C06 3 C11 C07 C15 CONECT C15 4 C06 C16 N24 H15 CONECT C16 4 C15 F35 F36 F37 CONECT F35 1 C16 CONECT F36 1 C16 CONECT F37 1 C16 CONECT N26 3 C41 C22 HN26 CONECT C41 4 N26 C44 H411 H412 CONECT N24 3 C15 C17 HN24 CONECT C17 4 N24 C18 C22 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 3 N26 C17 O23 CONECT O23 1 C22 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C51 S60 CONECT C51 3 C50 C52 H51 CONECT C52 3 C46 C51 H52 CONECT S60 4 C50 N63 O61 O62 CONECT N63 3 S60 H631 H632 CONECT O61 1 S60 CONECT O62 1 S60 CONECT C44 4 C41 N45 H441 H442 CONECT N45 3 C44 H451 H452 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H07 1 C07 CONECT H15 1 C15 CONECT HN26 1 N26 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN24 1 N24 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H631 1 N63 CONECT H632 1 N63 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 N45 CONECT H452 1 N45 END HET NFT 62 HETNAM NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHEN HETNAM 2 NFT YL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE FORMUL NFT C22 H29 F3 N4 O3 S1 RESIDUE NFU 9 CONECT FE 4 NI C1 C2 C3 CONECT NI 1 FE CONECT C1 2 FE N1 CONECT N1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 3 FE O3 H3 CONECT O3 1 C3 CONECT H3 1 C3 END HET NFU 9 HETSYN NFU NI-FE REDUCED ACTIVE CENTER HETNAM NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) FORMUL NFU C3 H1 Fe1 N2 Ni1 O1 RESIDUE NFV 9 CONECT FE 4 C1 C2 C3 O4 CONECT NI 1 O4 CONECT C1 2 FE O1 CONECT O1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 2 FE N3 CONECT N3 1 C3 CONECT O4 2 FE NI END HET NFV 9 HETNAM NFV NI-FE OXIDIZED ACTIVE CENTER FORMUL NFV C3 Fe1 N2 Ni1 O2 RESIDUE NFW 65 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C8 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C3 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C12 C19 CONECT C11 3 C13 C15 C20 CONECT C12 3 C5 C10 C24 CONECT C13 3 C6 C11 C25 CONECT C14 3 C7 C15 O39 CONECT C15 3 C11 C14 O38 CONECT C16 3 C8 C26 O37 CONECT C19 3 C10 N30 O34 CONECT C20 3 C11 O32 O35 CONECT C21 3 C28 O33 O36 CONECT C22 4 C23 O38 H221 H222 CONECT C23 4 C22 C29 O39 H23 CONECT C24 4 C12 N31 H241 H242 CONECT C25 4 C13 N31 H251 H252 CONECT C26 4 C16 N30 H261 H262 CONECT C27 4 N31 H271 H272 H273 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C23 C28 H291 H292 CONECT N30 3 C19 C26 H30 CONECT N31 3 C24 C25 C27 CONECT O32 1 C20 CONECT O33 2 C21 H33 CONECT O34 1 C19 CONECT O35 2 C20 H35 CONECT O36 1 C21 CONECT O37 2 C9 C16 CONECT O38 2 C15 C22 CONECT O39 2 C14 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 N30 CONECT H35 1 O35 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H33 1 O33 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET NFW 65 HETNAM NFW (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-me HETNAM 2 NFW thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr HETNAM 3 NFW o-1,4-benzodioxine-5-carboxylic acid FORMUL NFW C27 H28 N2 O8 RESIDUE NFX 42 CONECT F 1 C15 CONECT CL 1 C13 CONECT O02 1 C19 CONECT O03 1 C20 CONECT O 2 C20 HO CONECT N01 3 C03 C04 C11 CONECT N 3 C06 C12 C16 CONECT C01 4 C02 C03 N05 H01 CONECT C02 4 C01 C04 H02 H02A CONECT C03 4 N01 C01 H03 H03A CONECT C04 4 N01 C02 H04 H04A CONECT N05 3 C01 H05 H05A CONECT C06 4 N C08 C09 H06 CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C06 C08 H09 H09A CONECT C11 3 N01 C13 C15 CONECT C12 3 N C13 C14 CONECT C13 3 CL C11 C12 CONECT C14 3 C12 C17 C19 CONECT C15 3 F C11 C17 CONECT C16 3 N C18 H16 CONECT C17 3 C14 C15 H17 CONECT C18 3 C16 C19 C20 CONECT C19 3 O02 C14 C18 CONECT C20 3 O03 O C18 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H02A 1 C02 CONECT HO 1 O CONECT H05 1 N05 CONECT H05A 1 N05 END HET NFX 42 HETSYN NFX Clinafloxacin HETNAM NFX 7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl- HETNAM 2 NFX 6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid FORMUL NFX C17 H17 Cl1 F1 N3 O3 RESIDUE NFZ 20 CONECT O4 1 C6 CONECT C6 3 O4 N4 N3 CONECT N4 3 C6 HN41 HN42 CONECT N3 3 C6 N2 HN3 CONECT N2 2 N3 C5 CONECT C5 3 N2 C3 H5 CONECT C3 3 C5 C4 O3 CONECT C4 3 C3 C2 H4 CONECT C2 3 C4 C1 H2 CONECT O3 2 C3 C1 CONECT C1 3 C2 O3 N1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET NFZ 20 HETSYN NFZ 5-NITRO-2-FURALDEHYDE SEMICARBAZONE HETNAM NFZ NITROFURAZONE FORMUL NFZ C6 H6 N4 O4 RESIDUE NG1 35 CONECT P1 4 OP1 OP2 OP3 O1 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 P1 C1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 xxCONECT HP1 1 OP1 xxCONECT HP2 1 OP2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NG1 35 HETNAM NG1 N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE FORMUL NG1 C8 H16 N1 O9 P1 RESIDUE NG6 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C2 C7 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT O7 1 C7 CONECT S 4 O6 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOS3 1 O3S END HET NG6 34 HETNAM NG6 N-ACETYL-D-GALACTOSAMINE 6-SULFATE FORMUL NG6 C8 H15 N1 O9 S1 RESIDUE NG7 74 CONECT C 4 F1 F3 F2 C22 CONECT F1 1 C CONECT N 3 C26 C27 C29 CONECT O 1 C17 CONECT S 2 C03 C06 CONECT C01 3 C02 C05 H01 CONECT F3 1 C CONECT N01 2 C03 C04 CONECT O01 1 C07 CONECT C02 3 C01 N02 C03 CONECT F2 1 C CONECT N02 2 C02 C06 CONECT C03 3 S N01 C02 CONECT N03 3 C06 C07 HN03 CONECT C04 3 N01 C05 C11 CONECT N04 3 C17 C18 HN04 CONECT C05 3 C01 C04 H05 CONECT N05 3 C24 C25 C28 CONECT C06 3 S N02 N03 CONECT C07 3 O01 N03 C08 CONECT C08 4 C07 C09 C10 H08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C08 C09 H10 H10A CONECT C11 3 C04 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 O N04 C15 CONECT C18 3 N04 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C C21 C23 CONECT C23 3 C18 C22 H23 CONECT C24 4 N05 C21 H24 H24A CONECT C25 4 N05 C26 H25 H25A CONECT C26 4 N C25 H26 H26A CONECT C27 4 N C28 H27 H27A CONECT C28 4 N05 C27 H28 H28A CONECT C29 4 N C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT H01 1 C01 CONECT HN03 1 N03 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET NG7 74 HETSYN NG7 HG-7-85-01 HETNAM NG7 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]py HETNAM 2 NG7 ridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(tri HETNAM 3 NG7 fluoromethyl)phenyl}benzamide FORMUL NG7 C31 H31 F3 N6 O2 S1 RESIDUE NGA 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGA 30 HETNAM NGA N-ACETYL-D-GALACTOSAMINE FORMUL NGA C8 H15 N1 O6 RESIDUE NGC 41 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C7 H8 H8A CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HO7 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C9 O1 C2 CONECT C9 3 C1 O9B O9A CONECT O9B 2 C9 HO9B CONECT O9A 1 C9 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 N4 H4 CONECT N4 3 C4 C10 HN4 CONECT C10 3 N4 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 H11 H11A CONECT O11 2 C11 HO11 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO9B 1 O9B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 END HET NGC 41 HETSYN NGC N-glycolylneuraminic acid HETNAM NGC 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D- HETNAM 2 NGC galacto-non-2-ulopyranosonic acid FORMUL NGC C11 H19 N1 O10 RESIDUE NGD 73 CONECT O6A 1 C6A CONECT C6A 3 O6A C5A N1A CONECT C5A 3 C6A N7A C4A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 C5A N9A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H2A1 H2A2 CONECT N1A 3 C6A C2A HN1A CONECT C1' 4 N9A O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H51 H52 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3 2 PA PB CONECT PB 4 O3 O1B O2B O5'R CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O5'R 2 PB C5'R CONECT C5'R 4O5'R C4'R H5'1 H5'2 CONECT C4'R 4C5'R C3'R O4'R HC4' CONECT C3'R 4C4'R O3'R C2'R HC3' CONECT O3'R 2C3'R HO3' CONECT C2'R 4C3'R O2'R C1'R HC2' CONECT O2'R 2C2'R HO2' CONECT O4'R 2C4'R C1'R CONECT C1'R 4C2'R O4'R N1 HC1' CONECT N1 3C1'R C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 N7 O7 CONECT N7 3 C7 HN71 HN72 CONECT O7 1 C7 CONECT H8A 1 C8A CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT HN1A 1 N1A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H51 1 C5' CONECT H52 1 C5' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B CONECT H5'1 1C5'R CONECT H5'2 1C5'R CONECT HC4' 1C4'R CONECT HC3' 1C3'R CONECT HO3' 1O3'R CONECT HC2' 1C2'R CONECT HO2' 1O2'R CONECT HC1' 1C1'R CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NGD 73 HETSYN NGD NICOTINAMIDE GUANINE DINUCLEOTIDE HETNAM NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R HETNAM 2 NGD ,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)- HETNAM 3 NGD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOS HETNAM 4 NGD PHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROX HETNAM 5 NGD YTETRAHYDROFURAN-2-YL]PYRIDINIUM FORMUL NGD C21 H28 N7 O15 P2 1+ RESIDUE NGE 41 CONECT O8 2 C8 H8 CONECT C8 4 O8 C7 H81C H82C CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HA CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HB CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C20 CONECT C9 3 O9B O9A C20 CONECT O9B 1 C9 CONECT O9A 2 C9 H9A CONECT O1 2 C20 H1 CONECT C2 4 C3 C20 H21C H22C CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C5 C3 N4 H4 CONECT N4 3 C4 C10 HD CONECT C20 4 O5 C9 O1 C2 CONECT C10 3 N4 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 H111 H112 CONECT O11 2 C11 H11 CONECT H8 1 O8 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT HA 1 O7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9A 1 O9A CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT HD 1 N4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H11 1 O11 END HET NGE 41 HETSYN NGE N-GLYCOLYLNEURAMINIC ACID HETNAM NGE 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-g HETNAM 2 NGE alacto-non-2-ulopyranosonic acid FORMUL NGE C11 H19 N1 O10 RESIDUE NGF 41 CONECT O10 1 C10 CONECT C10 3 O10 C11 N5 CONECT C11 4 C10 O5 H1 H2 CONECT N5 3 C10 C5 H3 CONECT C5 4 N5 C4 C6 H4 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C6 4 C5 O6 C7 H9 CONECT O6 2 C6 H10 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 O1 O3 CONECT O1 1 C1 CONECT O3 2 C1 H11 CONECT C7 4 C6 O7 C8 H12 CONECT O7 2 C7 H13 CONECT C8 4 C7 O8 C9 H14 CONECT O8 2 C8 H15 CONECT C9 4 C8 O9 H16 H17 CONECT O9 2 C9 H18 CONECT O5 2 C11 H19 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 N5 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 O3 CONECT H12 1 C7 CONECT H13 1 O7 CONECT H14 1 C8 CONECT H15 1 O8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 O9 CONECT H19 1 O5 END HET NGF 41 HETSYN NGF N-glycolylneuraminic acid, ketone form HETNAM NGF 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galact HETNAM 2 NGF o-non-2-ulosonic acid FORMUL NGF C11 H19 N1 O10 RESIDUE NGH 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT O1 2 C3 C7 CONECT C7 4 O1 H71 H72 H73 CONECT S1 4 C6 O2 O3 N CONECT O2 1 S1 CONECT O3 1 S1 CONECT N 3 S1 C9 C10 CONECT C9 4 N C12 H91 H92 CONECT C10 4 N C11 H101 H102 CONECT C11 3 C10 N1 O5 CONECT N1 3 C11 O4 HN1 CONECT O4 2 N1 HO4 CONECT O5 1 C11 CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET NGH 41 HETNAM NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC HETNAM 2 NGH ACID FORMUL NGH C13 H20 N2 O5 S1 RESIDUE NGK 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N 3 C2 C7 H CONECT O1 2 C1 HA CONECT O3 2 C3 HB CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S H2S CONECT O3S 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H 1 N CONECT HA 1 O1 CONECT HB 1 O3 CONECT H6 1 O6 CONECT H2S 1 O2S END HET NGK 34 HETNAM NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANO HETNAM 2 NGK SE FORMUL NGK C8 H15 N1 O9 S1 RESIDUE NGL 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C2 C7 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET NGL 34 HETNAM NGL ACETYLGALACTOSAMINE-4-SULFATE FORMUL NGL C8 H15 N1 O9 S1 RESIDUE NGM 105 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 3 C11 C12 C18 CONECT C22 4 C34 H221 H222 H223 CONECT C23 4 N1 H231 H232 H233 CONECT C24 4 N1 H241 H242 H243 CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT C30 4 C31 O1 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C22 C33 O2 CONECT C1' 4 C2' O7 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C28 C2' C4' O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C25 C4' O1' H5' CONECT N1 3 C23 C24 C32 CONECT O1 2 C1 C30 CONECT O2 2 C30 C34 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O1' 2 C1' C5' CONECT O2' 2 C29 C2' CONECT O3' 2 C27 C3' CONECT O4' 2 C26 C4' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H15 1 O15 CONECT H16 1 O16 END HET NGM 105 HETNAM NGM NOGALAMYCIN FORMUL NGM C39 H49 N1 O16 RESIDUE NGN 1 END HET NGN 1 HETNAM NGN NITROGEN FORMUL NGN N1 RESIDUE NGO 28 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 O1 CONECT C8 4 C7 HC81 HC82 HC83 CONECT N2 3 C2 C7 HN CONECT O1 2 C1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGO 28 HETSYN NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE HETNAM NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO HETNAM 2 NGO )[2,1-D]-1,3-OXAZOLE FORMUL NGO C8 H14 N1 O5 1+ RESIDUE NGP 108 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 4 C6 C7 C20 H119 CONECT C20 3 C10 C11 C19 CONECT C21 4 C11 C12 C18 H221 CONECT C22 4 C34 H22A H222 H223 CONECT C23 4 N1 H231 H232 H233 CONECT C24 4 N1 H241 H242 H243 CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT C30 4 C31 O1 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C22 C33 O2 CONECT C1' 4 C2' O7 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C28 C2' C4' O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C25 C4' O1' H5' CONECT N1 4 C23 C24 C32 HN1 CONECT O1 2 C1 C30 CONECT O2 2 C30 C34 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O1' 2 C1' C5' CONECT O2' 2 C29 C2' CONECT O3' 2 C27 C3' CONECT O4' 2 C26 C4' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H119 1 C19 CONECT H221 1 C21 CONECT H22A 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H15 1 O15 CONECT H16 1 O16 END HET NGP 108 HETNAM NGP NOGALAMYCIN (PROTONATED FORM) FORMUL NGP C39 H52 N1 O16 1+ RESIDUE NGQ 24 CONECT C 3 O1 O2 CA CONECT N 3 CA CF HN CONECT O1 2 C HO1 CONECT O2 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CF 3 N NF NG CONECT NF 2 CF HNF CONECT CG 4 CB CD HG HGA CONECT NG 3 CF HNG HNGA CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNF 1 NF CONECT HG 1 CG CONECT HGA 1 CG CONECT HNG 1 NG CONECT HNGA 1 NG CONECT HOE2 1 OE2 END HET NGQ 24 HETSYN NGQ N-Guanidino-L-Glutamate HETNAM NGQ N-carbamimidoyl-L-glutamic acid FORMUL NGQ C6 H11 N3 O4 RESIDUE NGR 45 CONECT O2 2 C2 HO2 CONECT C1 4 OA C2 O5 H1 CONECT OA 2 C1 C13 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C11 4 O11 C12 O15 H11 CONECT O11 2 C11 HO11 CONECT HO11 1 O11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT HO12 1 O12 CONECT C13 4 OA C12 C14 H13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 HO14 CONECT HO14 1 O14 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H16 H16A CONECT O16 2 C16 HO16 CONECT HO16 1 O16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET NGR 45 HETNAM NGR 3-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose FORMUL NGR C12 H22 O11 RESIDUE NGS 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 H14 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT N 3 C2 C HN CONECT C 3 N O CH3 CONECT O 1 C CONECT CH3 4 C HH3 HH3A HH3B CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 2 S H15 CONECT O9 1 S CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO3 1 O3 CONECT HN 1 N CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HO4 1 O4 CONECT H14 1 O1 CONECT H15 1 O8 END HET NGS 34 HETSYN NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE HETNAM NGS 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose FORMUL NGS C8 H15 N1 O9 S1 RESIDUE NGT 27 CONECT C1 4 C2 S1 O5 HC1 CONECT C2 4 C1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 HC81 HC82 HC83 CONECT N2 2 C2 C7 CONECT S1 2 C1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGT 27 HETNAM NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETR HETNAM 2 NGT AHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL FORMUL NGT C8 H13 N1 O4 S1 RESIDUE NGU 106 CONECT C1 3 C2 C21 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C18 O6 CONECT C7 4 C8 C18 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C19 H10 CONECT C11 3 C19 C20 H11 CONECT C12 3 C20 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C4 C5 C21 CONECT C17 3 C5 C6 C20 CONECT C18 3 C6 C7 C19 CONECT C19 3 C10 C11 C18 CONECT C20 3 C11 C12 C17 CONECT C21 3 C1 C12 C16 CONECT O1 2 C1 C30 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT C1' 4 O7 C2' O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' C28 O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C25 O1' H5' CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT O1' 2 C1' C5' CONECT O2' 2 C2' C29 CONECT O3' 2 C3' C27 CONECT O4' 2 C4' C26 CONECT C30 4 O1 C31 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C33 C22 O2 CONECT C22 4 C34 H221 H222 H223 CONECT C23 4 N1 O23 H231 H232 CONECT C24 4 N1 H241 H242 H243 CONECT N1 3 C32 C23 C24 CONECT O2 2 C30 C34 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O23 2 C23 H23 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H23 1 O23 END HET NGU 106 HETNAM NGU U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN FORMUL NGU C39 H49 N1 O17 RESIDUE NGV 42 CONECT O17 1 C14 CONECT C14 3 O17 O16 C10 CONECT O16 2 C14 C15 CONECT C15 4 O16 H151 H152 H153 CONECT C10 3 C14 C9 C19 CONECT C9 3 C10 C13 C8 CONECT C13 4 C9 H131 H132 H133 CONECT C8 4 C9 C7 H81 H82 CONECT C19 3 C10 C20 C11 CONECT C20 3 C19 C7 C6 CONECT C7 3 C8 C20 O22 CONECT O22 1 C7 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C5 C6 CONECT C5 3 C17 O20 C16 CONECT O20 1 C5 CONECT C6 3 C20 C17 O21 CONECT O21 2 C6 H21 CONECT C12 3 C18 O18 C21 CONECT O18 1 C12 CONECT C21 3 C12 C1 C16 CONECT C1 3 C21 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C5 C21 C4 CONECT C4 3 C3 C16 O19 CONECT O19 2 C4 H19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H19 1 O19 END HET NGV 42 HETSYN NGV NOGALAVIKETONE HETNAM NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TE HETNAM 2 NGV TRAHYDROTETRACENE-1-CARBOXYLATE FORMUL NGV C21 H14 O7 RESIDUE NGW 29 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT C5 4 C4 O5 C6 H5 CONECT O3 2 C3 HB CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 C7 HC CONECT C1 4 C2 S1 O5 H1 CONECT C7 4 N2 C8 S1 H7 CONECT C8 4 C7 H81C H82C H83C CONECT S1 2 C1 C7 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 N2 CONECT H1 1 C1 CONECT H6 1 O6 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET NGW 29 HETNAM NGW (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5 HETNAM 2 NGW ,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-dio HETNAM 3 NGW l FORMUL NGW C8 H15 N1 O4 S1 RESIDUE NGY 34 CONECT O1 2 C1 H15 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O3 2 C3 HO3 CONECT O4 2 C4 H13 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT N 3 C2 C HN CONECT C 3 N O CH3 CONECT O 1 C CONECT CH3 4 C HH3 HH3A HH3B CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO3 1 O3 CONECT HN 1 N CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT H13 1 O4 CONECT H14 1 O9 CONECT H15 1 O1 END HET NGY 34 HETSYN NGY Sulfated glycosaminoglycan HETNAM NGY 2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose FORMUL NGY C8 H15 N1 O9 S1 RESIDUE NGZ 30 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HB 1 O4 CONECT HO6 1 O6 CONECT HO1 1 O1 END HET NGZ 30 HETNAM NGZ 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE FORMUL NGZ C8 H15 N1 O6 RESIDUE NH 2 CONECT N 1 H CONECT H 1 N END HET NH 2 HETNAM NH AMINO SUBSTITUTION GROUP FORMUL NH H1 N1 RESIDUE NH1 72 CONECT O4 2 C23 H37 CONECT C23 3 O4 C20 C25 CONECT C20 3 C23 C17 H35 CONECT C17 3 C20 C29 H34 CONECT C29 3 C17 C14 C8 CONECT C14 3 C29 C25 H33 CONECT C25 3 C23 C14 H36 CONECT C8 4 C29 C7 H6 H7 CONECT C7 4 C8 C3 H4 H5 CONECT C3 4 C7 O2 C4 C22 CONECT O2 2 C3 C1 CONECT C1 3 O2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C1 S1 C5 CONECT S1 2 C6 C21 CONECT C21 3 S1 C24 C18 CONECT C24 3 C21 C12 H9 CONECT C12 3 C24 C2 C11 CONECT C2 3 C12 N1 C15 CONECT N1 3 C2 H13 H14 CONECT C15 3 C2 C18 H8 CONECT C18 3 C21 C15 C26 CONECT C26 4 C18 C10 C27 C9 CONECT C10 4 C26 H15 H16 H17 CONECT C27 4 C26 H18 H19 H20 CONECT C9 4 C26 H21 H22 H23 CONECT C11 4 C12 H10 H11 H12 CONECT C5 3 C6 O3 C4 CONECT O3 2 C5 H3 CONECT C4 4 C3 C5 H1 H2 CONECT C22 4 C3 C13 C19 H32 CONECT C13 4 C22 C28 H24 H25 CONECT C28 4 C13 C16 H26 H27 CONECT C16 4 C28 C19 H28 H29 CONECT C19 4 C22 C16 H30 H31 CONECT H37 1 O4 CONECT H35 1 C20 CONECT H34 1 C17 CONECT H33 1 C14 CONECT H36 1 C25 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H9 1 C24 CONECT H13 1 N1 CONECT H14 1 N1 CONECT H8 1 C15 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H3 1 O3 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H32 1 C22 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C19 CONECT H31 1 C19 END HET NH1 72 HETNAM NH1 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCL HETNAM 2 NH1 OPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DI HETNAM 3 NH1 HYDRO-PYRAN-2-ONE FORMUL NH1 C29 H37 N1 O4 S1 RESIDUE NH2 3 CONECT N 2 HN1 HN2 CONECT HN1 1 N CONECT HN2 1 N END HET NH2 3 HETNAM NH2 AMINO GROUP FORMUL NH2 H2 N1 RESIDUE NH3 4 CONECT N 3 HN1 HN2 HN3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET NH3 4 HETNAM NH3 AMMONIA FORMUL NH3 H3 N1 RESIDUE NH4 5 CONECT N 4 HN1 HN2 HN3 HN4 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HN4 1 N END HET NH4 5 HETNAM NH4 AMMONIUM ION FORMUL NH4 H4 N1 1+ RESIDUE NH5 77 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL39 CONECT C4 3 C3 C5 CL38 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C32 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O31 CONECT C24 3 C23 C25 N30 CONECT C25 3 C20 C24 O26 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C24 C28 HN30 CONECT O31 2 C23 HO31 CONECT C32 4 N14 C33 C37 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C32 C36 H37 H37A CONECT CL38 1 C4 CONECT CL39 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN30 1 N30 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET NH5 77 HETNAM NH5 N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[ HETNAM 2 NH5 2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)e HETNAM 3 NH5 thyl]amino}ethyl)-beta-alaninamide FORMUL NH5 C29 H38 Cl2 N4 O4 RESIDUE NH7 66 CONECT C2 3 N1 N3 H2 CONECT C7 4 C10 C21 C5 O8 CONECT C10 3 C7 C11 O9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C41 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C31 C17 CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 CL27 CONECT C31 3 C16 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT N1 3 C2 C5 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C7 N1 C4 CONECT C6 4 N1 H6 H6A H6B CONECT O8 2 C7 HO8 CONECT O9 2 C10 C17 CONECT C17 3 C12 C16 O9 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT CL27 1 C24 CONECT C36 3 C31 C35 H36 CONECT C41 3 C14 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 N44 HN43 CONECT N44 3 N43 C45 C49 CONECT C45 4 N44 C46 H45 H45A CONECT C46 4 C45 O47 H46 H46A CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H48 H48A CONECT C49 4 N44 C48 H49 H49A CONECT H2 1 C2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO8 1 O8 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H36 1 C36 CONECT HN43 1 N43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 END HET NH7 66 HETNAM NH7 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5 HETNAM 2 NH7 -yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-ca HETNAM 3 NH7 rboxamide FORMUL NH7 C30 H27 Cl1 N4 O4 RESIDUE NH8 53 CONECT C2 3 N1 N3 H2 CONECT C7 4 C10 C21 C5 O8 CONECT C10 3 C7 C11 O9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N41 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C31 C17 CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C27 C23 C25 CONECT C27 2 C24 N28 CONECT C31 3 C16 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C37 CONECT N1 3 C2 C5 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C7 N1 C4 CONECT C6 4 N1 H6 H6A H6B CONECT O8 2 C7 HO8 CONECT O9 2 C10 C17 CONECT C17 3 C12 C16 O9 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N28 1 C27 CONECT C36 3 C31 C35 H36 CONECT C37 2 C35 N38 CONECT N38 1 C37 CONECT N41 3 C14 O42 O43 CONECT O42 1 N41 CONECT O43 1 N41 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO8 1 O8 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H36 1 C36 END HET NH8 53 HETNAM NH8 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol HETNAM 2 NH8 -5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile FORMUL NH8 C27 H17 N5 O4 RESIDUE NHB 41 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C6 CONECT C6 3 C7 N11 C4 CONECT C4 3 C6 S5 C3 CONECT S5 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S5 C2 S12 CONECT S12 4 C1 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 3 N15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C23 3 C20 O25 N24 CONECT O25 1 C23 CONECT N24 3 C23 O26 H24 CONECT O26 2 N24 H26 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H26 1 O26 END HET NHB 41 HETNAM NHB N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL HETNAM 2 NHB }AMINO)BENZAMIDE FORMUL NHB C17 H15 N3 O4 S2 RESIDUE NHC 29 CONECT O2 1 C8 CONECT C8 3 O2 O4 C3 CONECT O4 2 C8 HO4 CONECT C3 4 C8 C7 C4 C2 CONECT C7 4 C3 H7 H7A H7B CONECT C4 4 C3 C10 C9 C6 CONECT C10 4 C4 H10 H10A H10B CONECT C9 3 C4 O3 O5 CONECT O3 1 C9 CONECT O5 2 C9 HO5 CONECT C2 4 C3 C1 O1 H2 CONECT C1 4 C2 C5 H1 H1A CONECT C5 4 C1 C6 H5 H5A CONECT C6 4 C4 C5 O1 H6 CONECT O1 2 C2 C6 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 END HET NHC 29 HETSYN NHC Cantharidic acid HETNAM NHC (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2 HETNAM 2 NHC ,3-dicarboxylic acid FORMUL NHC C10 H14 O5 RESIDUE NHD 70 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 2 C6A H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A 1 O6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NHD 70 HETNAM NHD NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE FORMUL NHD C21 H26 N6 O15 P2 RESIDUE NHE 30 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' C6' N HC'1 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N 3 C1' C1 HN CONECT C1 4 N C2 HC11 HC12 CONECT C2 4 C1 S HC21 HC22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'1 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HO3 1 O3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET NHE 30 HETSYN NHE N-CYCLOHEXYLTAURINE; CHES HETNAM NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID FORMUL NHE C8 H17 N1 O3 S1 RESIDUE NHF 21 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H6 H6A CONECT C5 4 C6 C4 O5 H5 CONECT C4 4 O4 C5 C3 H4 CONECT O3 2 C3 HO3 CONECT C3 4 C4 O3 C2 H3 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 O5 H1 H1A CONECT O2 1 C2 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO6 1 O6 END HET NHF 21 HETNAM NHF 1,5-anhydro-D-fructose FORMUL NHF C6 H10 O5 RESIDUE NHG 28 CONECT CW2 3 CW3 CW1 HW2 CONECT CW3 3 CW2 CW7 CW4 CONECT CW7 4 CW3 CK2 CW9 CW8 CONECT CK2 4 CW7 HK21 HK22 HK23 CONECT CW9 4 CW7 CK1 HW91 HW92 CONECT CK1 4 CW9 NW2 HK11 HK12 CONECT NW2 3 CK1 CW8 HA CONECT CW8 4 CW7 NW2 NW1 HW8 CONECT NW1 3 CW8 CW4 HW1 CONECT CW4 3 CW3 NW1 CW5 CONECT CW5 3 CW4 CW6 HW5 CONECT CW6 3 CW5 CW1 HW6 CONECT CW1 3 CW2 CW6 OW1 CONECT OW1 2 CW1 HB CONECT HW2 1 CW2 CONECT HK21 1 CK2 CONECT HK22 1 CK2 CONECT HK23 1 CK2 CONECT HW91 1 CW9 CONECT HW92 1 CW9 CONECT HW8 1 CW8 CONECT HK11 1 CK1 CONECT HK12 1 CK1 CONECT HA 1 NW2 CONECT HW1 1 NW1 CONECT HW5 1 CW5 CONECT HW6 1 CW6 CONECT HB 1 OW1 END HET NHG 28 HETNAM NHG BIS-NORESEROLINE FORMUL NHG C11 H14 N2 O1 RESIDUE NHI 40 CONECT C01 3 O01 O02 C19 CONECT N01 3 C09 C12 HN01 CONECT O01 1 C01 CONECT N02 2 C12 C13 CONECT O02 2 C01 HO02 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 HN04 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H10 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N03 C14 H15 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C01 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O25 1 C11 CONECT O26 2 C11 HO26 CONECT HN01 1 N01 CONECT HO02 1 O02 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO26 1 O26 END HET NHI 40 HETNAM NHI 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid FORMUL NHI C18 H14 N4 O4 RESIDUE NHJ 41 CONECT N01 3 C11 C12 HN01 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 HN04 CONECT N05 3 C23 HN05 HN0A CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C23 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 N01 C06 C10 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N03 C14 H15 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 F25 F26 F27 CONECT C23 3 N05 C08 O24 CONECT O24 1 C23 CONECT F25 1 C22 CONECT F26 1 C22 CONECT F27 1 C22 CONECT HN01 1 N01 CONECT HN04 1 N04 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET NHJ 41 HETNAM NHJ 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl) HETNAM 2 NHJ amino]benzamide FORMUL NHJ C18 H14 F3 N5 O1 RESIDUE NHK 36 CONECT O4 1 S1 CONECT S1 4 O4 O3 N2 C3 CONECT O3 1 S1 CONECT N2 3 S1 C10 C8 CONECT C10 4 N2 C9 H10 H10A CONECT C9 3 C10 O1 N1 CONECT O1 1 C9 CONECT N1 3 C9 O2 HN1 CONECT O2 2 N1 HO2 CONECT C8 4 N2 C6 H8 H8A CONECT C6 4 C8 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C3 3 S1 C5 C1 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C4 H7 CONECT C4 3 C7 C2 O5 CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT O5 2 C4 C11 CONECT C11 4 O5 H11 H11A H11B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET NHK 36 HETNAM NHK N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl) HETNAM 2 NHK sulfonyl]glycinamide FORMUL NHK C11 H16 N2 O6 S1 RESIDUE NHL 38 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C3 H7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C10 CONECT C10 3 C4 C9 H10 CONECT C9 3 C8 C10 C11 CONECT C11 4 C9 CG H111 H112 CONECT CG 4 C11 CD CB HG CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C H15 CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT HC2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HG 1 CG CONECT HE2 1 OE2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT H15 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET NHL 38 HETSYN NHL GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID HETNAM NHL (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID FORMUL NHL C16 H17 N1 O4 RESIDUE NHM 128 CONECT N6A 3 C6A HN61 HN62 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT CEM 4 CDM HEM1 HEM2 HEM3 CONECT CAM 4 CBM C9M HAM1 HAM2 CONECT CBM 4 CAM CCM HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CEM CCM HDM1 HDM2 CONECT C9M 4 CAM C8M H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M C6M H7M1 H7M2 CONECT C6M 4 C7M C5M H6M1 H6M2 CONECT C2M 4 C3M C1M H2M1 H2M2 CONECT C3M 4 C2M C4M H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C6M C4M H5M1 H5M2 CONECT C1M 3 C2M O1M CP CONECT O1M 1 C1M CONECT CP 4 C1M S1 HP1 HP2 CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X HO7A CONECT O8A 2 P3X HO8A CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 CP C2 CONECT N4 3 C5 C3 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A HO1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HOA CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 S1 C3 H21 H22 CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HP1 1 CP CONECT HP2 1 CP xxCONECT HO7A 1 O7A xxCONECT HO8A 1 O8A CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT HO1A 1 O1A CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT H5X1 1 C5X CONECT H5X2 1 C5X xxCONECT HO5A 1 O5A CONECT H10 1 C10 CONECT HOA 1 O10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET NHM 128 HETNAM NHM S-(2-OXO)PENTADECYLCOA FORMUL NHM C36 H64 N7 O17 P3 S1 RESIDUE NHN 113 CONECT C1 4 C2 C9 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 O11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT C9 3 C1 O10 N15 CONECT O10 1 C9 CONECT O11 2 C6 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C29 CONECT N15 3 C9 C16 H15 CONECT C16 4 N15 C17 C23 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 C20 H181 H182 CONECT C19 4 C17 C21 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT C23 3 C16 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 C27 CONECT C26 4 N25 C29 H261 H262 CONECT C27 4 N25 C28 C30 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 O14 C26 C28 H29 CONECT C30 3 C27 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C34 C38 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT O37 1 C38 CONECT C38 3 C33 O37 C44 CONECT O39 1 C44 CONECT N40 3 C41 C44 H40 CONECT C41 4 N40 C42 H411 H412 CONECT C42 3 C41 O43 N45 CONECT O43 1 C42 CONECT C44 3 C38 O39 N40 CONECT N45 3 C42 C46 H45 CONECT C46 4 N45 C47 C53 H46 CONECT C47 3 C46 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 H50 CONECT C51 3 C49 C52 H51 CONECT C52 3 C50 C51 H52 CONECT C53 3 C46 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 C56 C57 CONECT C56 4 N55 H561 H562 H563 CONECT C57 4 N55 H571 H572 H573 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H32 1 N32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H45 1 N45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 END HET NHN 113 HETNAM NHN (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLA HETNAM 2 NHN MINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO) HETNAM 3 NHN ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[ HETNAM 4 NHN 14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE FORMUL NHN C42 H56 N6 O9 RESIDUE NHO 89 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 2 PN H1N CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H4 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H5 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C5R CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT O5R 2 C5R H1 CONECT C5R 4 C4N O5R C4R H5R CONECT C4R 3 C5R O4R C3R CONECT O4R 1 C4R CONECT C3R 4 C4R C2R H3R1 H3R2 CONECT C2R 4 C3R N1R C1R H2R CONECT N1R 3 C2R H1R1 H1R2 CONECT C1R 3 C2R O1R OR CONECT O1R 2 C1R H1R CONECT OR 1 C1R xxCONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A xxCONECT H1N 1 O1N CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H2B 1 C2B CONECT H5 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H1 1 O5R CONECT H5R 1 C5R CONECT H3R1 1 C3R CONECT H3R2 1 C3R CONECT H2R 1 C2R CONECT H1R1 1 N1R CONECT H1R2 1 N1R CONECT H1R 1 O1R END HET NHO 89 HETNAM NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVAL HETNAM 2 NHO INE FORMUL NHO C26 H35 N8 O18 P2 1+ RESIDUE NHP 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 HN11 HN12 CONECT S1 2 C2 C7 CONECT C7 4 S1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 P1 H101 H102 CONECT P1 4 C10 O1 O2 O3 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 END HET NHP 32 HETNAM NHP 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL NHP C10 H16 N1 O3 P1 S1 RESIDUE NHQ 127 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT CEM 4 CDM N52 HEM1 HEM2 CONECT CBM 4 CCM N51 HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CEM CCM HDM1 HDM2 CONECT C9M 4 C8M N52 H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M N53 H7M1 H7M2 CONECT C3M 4 C4M N51 H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C4M N50 H5M1 H5M2 CONECT C1M 3 O1M CP N50 CONECT O1M 1 C1M CONECT CP 4 C1M S1 HPC1 HPC2 CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X H7A CONECT O8A 2 P3X HA CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 CP C2 CONECT N4 3 C5 C3 H4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 N8 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 2 P1A HB CONECT O1A 1 P1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HC CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H4A CONECT O5A 1 P2A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HD CONECT C3 4 N4 C2 H3C1 H3C2 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT N53 3 C7M H531 H532 CONECT N52 3 CEM C9M H52 CONECT N51 3 CBM C3M H51 CONECT N50 3 C5M C1M H50 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H1X 1 C1X CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT H52 1 N52 CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT H51 1 N51 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H531 1 N53 CONECT H532 1 N53 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H50 1 N50 CONECT HPC1 1 CP CONECT HPC2 1 CP xxCONECT H7A 1 O7A CONECT HA 1 O8A CONECT H3X 1 C3X CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HB 1 O2A CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H2X 1 C2X CONECT HC 1 O2X xxCONECT H4A 1 O4A CONECT HD 1 O10 END HET NHQ 127 HETSYN NHQ N1-ACETYLSPERMINE-S-COA HETNAM NHQ (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-T HETNAM 2 NHQ HIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5 HETNAM 3 NHQ -(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETR HETNAM 4 NHQ AHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL NHQ C33 H62 N11 O17 P3 S1 RESIDUE NHR 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HNA1 HNA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 H4O CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C9 4 C10 C6 H91 H92 CONECT C10 4 C9 CA1 C14 H101 CONECT CA1 3 C10 OA1 OA2 CONECT OA1 1 CA1 CONECT C6 3 C7 C9 C5 CONECT C5 3 C4A C6 H5 CONECT C16 3 C11 C15 H161 CONECT C11 3 C16 C17 C12 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C10 C13 C15 CONECT C15 3 C16 C14 H151 CONECT N 3 C17 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE1 CONECT OT 2 C HOT CONECT OA2 2 CA1 HOA1 CONECT HNA1 1 NA2 CONECT HNA2 1 NA2 CONECT H4O 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H5 1 C5 CONECT H161 1 C16 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE1 1 OE2 CONECT HOT 1 OT CONECT HOA1 1 OA2 END HET NHR 57 HETSYN NHR (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID HETNAM NHR 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-E HETNAM 2 NHR THYL]-BENZOYLAMINO}-PENTANEDIOIC ACID FORMUL NHR C23 H22 N4 O8 RESIDUE NHS 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 CA1 H10 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CA1 3 C10 OA1 OA2 CONECT OA1 2 CA1 HXT CONECT OA2 1 CA1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HXT 1 OA1 END HET NHS 57 HETNAM NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID FORMUL NHS C23 H22 N4 O8 RESIDUE NHT 32 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 N2 N1 S1 CONECT C10 4 C9 H8 H11 H12 CONECT N2 2 C2 C7 CONECT O3 2 C3 HB CONECT O4 2 C4 HA CONECT O5 2 C1 C5 CONECT N1 3 C7 C9 H13 CONECT O6 2 C6 H6 CONECT S1 2 C1 C7 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 END HET NHT 32 HETNAM NHT (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6 HETNAM 2 NHT ,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIO HETNAM 3 NHT L FORMUL NHT C9 H16 N2 O4 S1 RESIDUE NHU 42 CONECT N01 3 C09 C12 HN01 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 HN04 CONECT C05 3 C06 C10 H05 CONECT N05 3 C22 HN05 HN0A CONECT C06 3 C05 C07 C11 CONECT N06 3 C11 HN06 HN0B CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H10 CONECT C11 3 C06 N06 O25 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N03 C14 H15 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 3 N05 C21 O23 CONECT O23 1 C22 CONECT O25 1 C11 CONECT HN01 1 N01 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET NHU 42 HETNAM NHU 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)be HETNAM 2 NHU nzamide FORMUL NHU C18 H16 N6 O2 RESIDUE NHV 42 CONECT O6B 2 C6B H6B CONECT C6B 4 O6B C5B H6B1 H6B2 CONECT C5B 4 C6B C4B N1B H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B HA CONECT C3B 4 C4B O3B C20 H3B CONECT O3B 2 C3B HB CONECT O2B 2 C20 H2B CONECT N1B 3 C5B C8B C1B CONECT C8B 3 N1B C7B H8B CONECT C7B 3 C8B N2B C7 CONECT N2B 3 C7B C1B HC CONECT C1B 3 N1B N2B C20 CONECT C7 4 C7B N1 H7C1 H7C2 CONECT N1 3 C7 C1 H1 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C20 4 C3B O2B C1B H20 CONECT H6B 1 O6B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HA 1 O4B CONECT H3B 1 C3B CONECT HB 1 O3B CONECT H20 1 C20 CONECT H2B 1 O2B CONECT H8B 1 C8B CONECT HC 1 N2B CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NHV 42 HETNAM NHV (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(ph HETNAM 2 NHV enylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]p HETNAM 3 NHV yridin-4-ium FORMUL NHV C15 H20 N3 O4 1+ RESIDUE NHW 128 CONECT S1 2 C2 CP CONECT C2 4 S1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT CP 4 S1 C1M HP HPA CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5X CONECT C1M 3 CP O1M C2M CONECT O1M 1 C1M CONECT C1X 4 C2X O4X N9A H1X CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 4 C1M C3M H2M H2MA CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H3M H3MA CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4M 4 C3M C5M H4M H4MA CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5M 4 C4M C6M H5M H5MA CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H6M H6MA CONECT N7A 2 C5A C8A CONECT O7A 2 P3X HO7A CONECT C7M 4 C6M C8M H7M H7MA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3X HO8A CONECT C8M 4 C7M C9M H8M H8MA CONECT N9A 3 C1X C4A C8A CONECT O9A 1 P3X CONECT C9M 4 C8M CAM H9M H9MA CONECT CAM 4 C9M CBM HAM HAMA CONECT CBM 4 CAM CCM HBM HBMA CONECT CCM 4 CBM CDM HCM HCMA CONECT CDM 4 CCM CEM HDM HDMA CONECT CEM 4 CDM HEM HEMA HEMB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HP 1 CP CONECT HPA 1 CP CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H1X 1 C1X CONECT H2AA 1 C2A CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3X 1 C3X CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4X 1 C4X CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6M 1 C6M CONECT H6MA 1 C6M CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H9M 1 C9M CONECT H9MA 1 C9M CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HDM 1 CDM CONECT HDMA 1 CDM CONECT HEM 1 CEM CONECT HEMA 1 CEM CONECT HEMB 1 CEM xxCONECT HO2A 1 O2A xxCONECT HO4A 1 O4A xxCONECT HO7A 1 O7A xxCONECT HO8A 1 O8A END HET NHW 128 HETNAM NHW 2-oxopentadecyl-CoA FORMUL NHW C36 H64 N7 O17 P3 S1 RESIDUE NHX 65 CONECT C 3 O CA NAD CONECT N 3 CA CAZ HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA HB HBA HBB CONECT CAA 4 CBD HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT NAD 3 C HNAD HNAA CONECT OAF 1 CAX CONECT OAG 1 CAY CONECT OAH 1 CAZ CONECT OAI 2 NAT HOAI CONECT CAJ 3 CAK CAM HAJ CONECT CAK 3 CAJ CAN HAK CONECT CAL 3 CAO CBA HAL CONECT CAM 3 CAJ CBB HAM CONECT CAN 3 CAK CBC HAN CONECT CAO 3 CAL CBB HAO CONECT CAP 3 CBA CBC HAP CONECT CAQ 4 CAX CBF HAQ HAQA CONECT CAR 4 CBA CBG HAR HARA CONECT CAS 4 CBD CBF HAS HASA CONECT NAT 3 OAI CAX HNAT CONECT NAV 3 CAY CBG HNAV CONECT CAX 3 OAF CAQ NAT CONECT CAY 3 OAG NAV CBF CONECT CAZ 3 N OAH CBG CONECT CBA 3 CAL CAP CAR CONECT CBB 3 CAM CAO CBC CONECT CBC 3 CAN CAP CBB CONECT CBD 4 CAA CAB CAS HBD CONECT CBF 4 CAQ CAS CAY HBF CONECT CBG 4 CAR NAV CAZ HBG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT CONECT HNAV 1 NAV CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBG 1 CBG END HET NHX 65 HETNAM NHX N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 NHX yl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide FORMUL NHX C24 H32 N4 O5 RESIDUE NHY 9 CONECT O2 1 C CONECT C 3 O2 N2 N1 CONECT N2 3 C HN21 HN22 CONECT N1 3 C O1 HN1 CONECT O1 2 N1 HO1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET NHY 9 HETSYN NHY 1-HYDROXYUREA HETNAM NHY N-HYDROXYUREA FORMUL NHY C1 H4 N2 O2 RESIDUE NI 1 END HET NI 1 HETNAM NI NICKEL (II) ION FORMUL NI Ni1 2+ RESIDUE NI0 63 CONECT CAQ 4 CAO NBD H1 H2 CONECT CAO 4 CAQ NBC H3 H4 CONECT NBC 3 CAO CAD CAP CONECT CAD 4 NBC H6 H7 H8 CONECT CAP 4 NBC CAR H9 H10 CONECT CAR 4 CAP NBD H11 H12 CONECT NBD 3 CAQ CAR SBE CONECT SBE 4 NBD OAF OAG CAV CONECT OAF 1 SBE CONECT OAG 1 SBE CONECT CAV 3 SBE CAJ CAH CONECT CAJ 3 CAV CAY H13 CONECT CAH 3 CAV CAI H14 CONECT CAI 3 CAH CAX H15 CONECT CAX 3 CAI OAU CAY CONECT OAU 2 CAX CAN CONECT CAN 4 OAU CAK H16 H5 CONECT CAK 4 CAN CAA H17 H32 CONECT CAA 4 CAK H18 H19 H20 CONECT CAY 3 CAJ CAX CAZ CONECT CAZ 3 CAY NAS NAT CONECT NAS 2 CAZ CAW CONECT NAT 3 CAZ CBB H21 CONECT CBB 3 NAT OAE CBA CONECT OAE 1 CBB CONECT CBA 3 CBB CAM CAW CONECT CAM 4 CBA CAC H22 H23 CONECT CAC 4 CAM H24 H25 H26 CONECT CAW 3 NAS CBA CAL CONECT CAL 4 CAW CAB H27 H28 CONECT CAB 4 CAL H29 H30 H31 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAJ CONECT H14 1 CAH CONECT H15 1 CAI CONECT H16 1 CAN CONECT H17 1 CAK CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 NAT CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H27 1 CAL CONECT H28 1 CAL CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H5 1 CAN CONECT H32 1 CAK END HET NI0 63 HETNAM NI0 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-p HETNAM 2 NI0 ropoxyphenyl}pyrimidin-4(3H)-one FORMUL NI0 C22 H32 N4 O4 S1 RESIDUE NI1 4 CONECT NI 1 O1 CONECT O1 3 NI HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET NI1 4 HETNAM NI1 NICKEL ION, 1 WATER COORDINATED FORMUL NI1 H2 Ni1 O1 2+ RESIDUE NI2 7 CONECT NI 2 O1 O2 CONECT O1 3 NI HO11 HO12 CONECT O2 3 NI HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET NI2 7 HETNAM NI2 NICKEL (II) ION, 2 WATERS COORDINATED FORMUL NI2 H4 Ni1 O2 2+ RESIDUE NI3 10 CONECT NI 3 O1 O2 O3 CONECT O1 3 NI HO11 HO12 CONECT O2 3 NI HO21 HO22 CONECT O3 3 NI HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET NI3 10 HETNAM NI3 NICKEL (II) ION, 3 WATERS COORDINATED FORMUL NI3 H6 Ni1 O3 2+ RESIDUE NI5 58 CONECT CAP 4 CAN NBC H1 H2 CONECT CAN 4 CAP NBB H3 H4 CONECT NBB 3 CAN CAB CAO CONECT CAB 4 NBB H6 H7 H8 CONECT CAO 4 NBB CAQ H9 H10 CONECT CAQ 4 CAO NBC H11 H12 CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 NBC OAD OAE CAU CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAU 3 SBD CAH CAF CONECT CAH 3 CAU CAX H13 CONECT CAF 3 CAU CAG H14 CONECT CAG 3 CAF CAW H15 CONECT CAW 3 CAG OAT CAX CONECT OAT 2 CAW CAK CONECT CAK 4 OAT CAI H16 H17 CONECT CAI 4 CAK CAA H18 H19 CONECT CAA 4 CAI H20 H21 H22 CONECT CAX 3 CAH CAW CAY CONECT CAY 3 CAX NAR NAS CONECT NAR 2 CAY CAV CONECT CAV 3 NAR CAL CAZ CONECT CAL 4 CAV CAJ H23 H24 CONECT CAJ 4 CAL CAM H25 H26 CONECT CAM 4 CAJ CAZ H27 H28 CONECT CAZ 3 CAV CAM CBA CONECT CBA 3 CAZ OAC NAS CONECT OAC 1 CBA CONECT NAS 3 CAY CBA H29 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAI CONECT H19 1 CAI CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAL CONECT H24 1 CAL CONECT H25 1 CAJ CONECT H26 1 CAJ CONECT H27 1 CAM CONECT H28 1 CAM CONECT H29 1 NAS END HET NI5 58 HETNAM NI5 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl HETNAM 2 NI5 }-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one FORMUL NI5 C21 H28 N4 O4 S1 RESIDUE NI7 48 CONECT C1 4 C2 N17 C28 H1 CONECT C2 4 C1 N3 C26 H2 CONECT N3 3 C2 C5 C13 CONECT C5 4 N3 C6 H5 H5A CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O9 C10 CONECT O9 2 C8 HO9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT C13 3 N3 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C1 C15 C18 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 HO22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 4 C2 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 C1 N27 H28 H28A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET NI7 48 HETNAM NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[ HETNAM 2 NI7 3,4-b]pyrazine-2,3-dione FORMUL NI7 C20 H21 N3 O4 RESIDUE NI8 54 CONECT C1 4 C2 N17 C28 H1 CONECT C2 4 C1 N3 C26 H2 CONECT N3 3 C2 C5 C13 CONECT C5 4 N3 C6 H5 H5A CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 O30 H9 H9A CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT C13 3 N3 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C1 C15 C18 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 O29 H22 H22A CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 4 C2 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 C1 N27 H28 H28A CONECT O29 2 C22 HO29 CONECT O30 2 C9 HO30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT HO30 1 O30 END HET NI8 54 HETNAM NI8 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H- HETNAM 2 NI8 pyrrolo[3,4-b]pyrazine-2,3-dione FORMUL NI8 C22 H25 N3 O4 RESIDUE NI9 29 CONECT C1 4 O2 C2 P1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT O3 2 P2 HO3 CONECT C3 3 N C7 H3 CONECT P1 4 C1 O4 O6 O7 CONECT P2 4 C1 O1 O3 O5 CONECT O4 2 P1 HO4 CONECT O5 1 P2 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT N 3 C2 C3 C5 CONECT F 1 C7 CONECT C4 3 C6 C7 H4 CONECT C5 3 N C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C3 F C4 xxCONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 xxCONECT HO3 1 O3 CONECT H3 1 C3 xxCONECT HO4 1 O4 xxCONECT HO7 1 O7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET NI9 29 HETNAM NI9 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM FORMUL NI9 C7 H11 F1 N1 O7 P2 1+ RESIDUE NIA 35 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5' CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H2 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 N6 C4 CONECT N6 3 C5 HN61 HN62 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 O72 O71 CONECT O72 1 N7 CONECT O71 1 N7 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H3 xxCONECT HO8 1 O8 xxCONECT HO7 1 O7 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET NIA 35 HETSYN NIA 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR HETNAM NIA ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4 HETNAM 2 NIA -DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPH HETNAM 3 NIA ATE FORMUL NIA C8 H13 N4 O9 P1 RESIDUE NIC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 N6 H3 CONECT O7 2 C2 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT N6 3 C3 O5 O6 CONECT O5 1 N6 CONECT O6 1 N6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET NIC 20 HETNAM NIC NITROISOCITRIC ACID FORMUL NIC C5 H7 N1 O7 RESIDUE NID 18 CONECT C2 3 C7 C3 N CONECT C7 3 C2 C1 C6 CONECT C1 3 C7 C9 H1 CONECT C9 3 C1 C8 H9 CONECT C8 3 C9 O1 C6 CONECT O1 1 C8 CONECT C6 3 C7 C8 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N 3 C2 ON1 ON2 CONECT ON1 1 N CONECT ON2 1 N CONECT H1 1 C1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NID 18 HETNAM NID 4-NITRO-INDEN-1-ONE FORMUL NID C9 H5 N1 O3 RESIDUE NIE 10 CONECT N3 3 C2 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 N3 C1 H2 H2A CONECT O4 1 N3 CONECT O5 1 N3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 END HET NIE 10 HETNAM NIE nitroethane FORMUL NIE C2 H5 N1 O2 RESIDUE NIF 33 CONECT C1 3 N1 S1 C6 CONECT N1 2 C1 N2 CONECT O1 1 C5 CONECT S1 2 C1 C2 CONECT C2 3 S1 N2 N3 CONECT N2 3 N1 C2 C5 CONECT C3 3 N3 C4 N5 CONECT N3 2 C2 C3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C9 C10 HN4 CONECT C5 3 O1 N2 C4 CONECT N5 3 C3 C8 C11 CONECT C6 4 C1 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 N5 C9 H8 H8A CONECT C9 4 N4 C8 H9 H9A CONECT C10 4 N4 C11 H10 H10A CONECT C11 4 N5 C10 H11 H11A CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET NIF 33 HETNAM NIF 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]py HETNAM 2 NIF rimidin-5-one FORMUL NIF C11 H15 N5 O1 S1 RESIDUE NIG 22 CONECT O1 1 C CONECT NF 2 CF HNF CONECT CF 3 NF N HF CONECT N 3 CF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 3 O1 CA O2 CONECT O2 2 C HO2 CONECT HNF 1 NF CONECT HF 1 CF CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET NIG 22 HETSYN NIG N-FORMIMINO-L-GLUTAMATE HETNAM NIG N-(IMINOMETHYL)-L-GLUTAMIC ACID FORMUL NIG C6 H10 N2 O4 RESIDUE NIH 37 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O10 CONECT C7 3 C5 N8 O9 CONECT N8 3 C7 O11 H8 CONECT O9 1 C7 CONECT O10 1 C6 CONECT O11 2 N8 H11 CONECT N12 3 C2 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 4 C18 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 C16 F25 F26 F27 CONECT F25 1 C24 CONECT F26 1 C24 CONECT F27 1 C24 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H11 1 O11 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET NIH 37 HETSYN NIH AZ12194344 HETNAM NIH 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-O HETNAM 2 NIH XO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE FORMUL NIH C14 H10 F6 N4 O3 RESIDUE NII 84 CONECT O6 2 C30 HO6 CONECT C30 4 O6 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 N3 H28 H28A CONECT N3 3 C28 C9 HN3 CONECT C9 3 N3 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C14 C4 CONECT C14 3 C7 O1 N2 CONECT O1 1 C14 CONECT N2 3 C14 C18 C13 CONECT C18 4 N2 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 N5 H20 H20A CONECT N5 3 C20 C24 C23 CONECT C24 4 N5 H24 H24A H24B CONECT C23 4 N5 H23 H23A H23B CONECT C13 3 N2 O4 C3 CONECT O4 1 C13 CONECT C10 3 C9 C11 C5 CONECT C11 3 C10 O2 N1 CONECT O2 1 C11 CONECT N1 3 C11 C15 C12 CONECT C15 4 N1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N4 H17 H17A CONECT N4 3 C17 C21 C22 CONECT C21 4 N4 H21 H21A H21B CONECT C22 4 N4 H22 H22A H22B CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C12 C1 CONECT C12 3 N1 C6 O3 CONECT O3 1 C12 CONECT C4 3 C7 C5 C3 CONECT C3 3 C13 C4 C2 CONECT C2 3 C3 C1 N6 CONECT C1 3 C6 C2 H1 CONECT N6 3 C2 C25 HN6 CONECT C25 4 N6 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O5 H27 H27A CONECT O5 2 C27 HO5 CONECT HO6 1 O6 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO5 1 O5 END HET NII 84 HETNAM NII 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxyprop HETNAM 2 NII yl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-t HETNAM 3 NII etrone FORMUL NII C30 H42 N6 O6 RESIDUE NIK 16 CONECT O1 3 NI H11 H12 CONECT O2 3 NI H21 H22 CONECT O3 3 NI H31 H32 CONECT O4 3 NI H41 H42 CONECT O5 3 NI H51 H52 CONECT H11 1 O1 CONECT H12 1 O1 CONECT H21 1 O2 CONECT H22 1 O2 CONECT H31 1 O3 CONECT H32 1 O3 CONECT H41 1 O4 CONECT H42 1 O4 CONECT H51 1 O5 CONECT H52 1 O5 END HET NIK 16 HETNAM NIK PENTAAQUANICKEL FORMUL NIK H10 Ni1 O5 2+ RESIDUE NIL 61 CONECT O17 1 C16 CONECT C16 3 O17 N14 C18 CONECT N14 3 C16 C11 HN14 CONECT C11 3 N14 C9 C12 CONECT C9 3 C11 C8 H9 CONECT C8 3 C9 N51 C6 CONECT N51 3 C8 C56 C52 CONECT C56 3 N51 C55 H56 CONECT C55 3 C56 C58 N54 CONECT C58 4 C55 H58 H58A H58B CONECT N54 2 C55 C52 CONECT C52 3 N51 N54 H52 CONECT C6 3 C8 C5 H6 CONECT C12 3 C11 C5 H12 CONECT C5 3 C6 C12 C2 CONECT C2 4 C5 F4 F3 F1 CONECT F4 1 C2 CONECT F3 1 C2 CONECT F1 1 C2 CONECT C18 3 C16 C25 C19 CONECT C25 3 C18 C23 H25 CONECT C23 3 C25 C22 H23 CONECT C22 3 C23 C27 C21 CONECT C27 4 C22 H27 H27A H27B CONECT C21 3 C22 C19 N31 CONECT C19 3 C18 C21 H19 CONECT N31 3 C21 C33 HN31 CONECT C33 3 N31 N40 N34 CONECT N40 2 C33 C38 CONECT C38 3 N40 C36 H38 CONECT C36 3 C38 C35 H36 CONECT C35 3 C36 N34 C41 CONECT N34 2 C33 C35 CONECT C41 3 C35 C49 C42 CONECT C49 3 C41 C47 H49 CONECT C47 3 C49 C45 H47 CONECT C45 3 C47 N44 H45 CONECT N44 2 C45 C42 CONECT C42 3 C41 N44 H42 CONECT HN14 1 N14 CONECT H9 1 C9 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H52 1 C52 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H19 1 C19 CONECT HN31 1 N31 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H49 1 C49 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H42 1 C42 END HET NIL 61 HETSYN NIL 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorom HETSYN 2 NIL ethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]be HETSYN 3 NIL nzamide HETNAM NIL Nilotinib FORMUL NIL C28 H22 F3 N7 O1 RESIDUE NIM 33 CONECT O4 1 N2 CONECT N2 3 O4 O3 C5 CONECT O3 1 N2 CONECT C5 3 N2 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 S1 HN1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 H11A H12A H13A CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O5 CONECT O5 2 C7 C8 CONECT C8 3 O5 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET NIM 33 HETSYN NIM NIMESULIDE HETNAM NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE FORMUL NIM C13 H12 N2 O5 S1 RESIDUE NIN 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 END HET NIN 16 HETNAM NIN DINITROPHENYLENE FORMUL NIN C6 H4 N2 O4 RESIDUE NIO 14 CONECT N 2 C1 C5 CONECT C1 3 N C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N C4 H5 CONECT C6 3 C2 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 END HET NIO 14 HETNAM NIO NICOTINIC ACID FORMUL NIO C6 H5 N1 O2 RESIDUE NIP 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O15 O16 CONECT O15 1 C15 CONECT O16 1 C15 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NIP 39 HETNAM NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPRO HETNAM 2 NIP IC ACID ANION FORMUL NIP C14 H16 I1 N2 O6 1- RESIDUE NIQ 41 CONECT NAM 3 CAL CAN HNAM CONECT CAL 3 NAM CAH CAK CONECT CAH 3 CAL NAI NAG CONECT NAI 3 CAH HAI1 HAI2 CONECT CAK 3 CAL OAQ NAJ CONECT OAQ 1 CAK CONECT NAJ 3 CAK CAF HAJ CONECT CAF 3 NAJ OAE NAG CONECT OAE 1 CAF CONECT NAG 3 CAH CAF CAD CONECT CAD 4 NAG CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAP 4 CAO CAS HAP1 HAP2 CONECT CAS 4 CAP CAR HAS1 HAS2 CONECT CAR 4 CAS CAN HAR1 HAR2 CONECT CAN 4 NAM CAO CAR HAN CONECT HAN 1 CAN CONECT HAI1 1 NAI CONECT HAI2 1 NAI CONECT HAJ 1 NAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HNAM 1 NAM END HET NIQ 41 HETNAM NIQ 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3 HETNAM 2 NIQ H)-dione FORMUL NIQ C13 H22 N4 O2 RESIDUE NIR 35 CONECT N1 3 C6 H1N1 H1N2 CONECT C4 4 C5 N9 H4 H41 CONECT C5 4 C4 C6 C4N H55 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C8 4 N9 C5N H8 H81 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT C4N 3 C5 C5N H4N CONECT O3' 2 C3' HA CONECT C4' 4 C3' O4' C5' H4' CONECT C5N 3 C8 C4N H5N CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H55 1 C5 CONECT H8 1 C8 CONECT H81 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT H4N 1 C4N CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5N 1 C5N CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET NIR 35 HETNAM NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLT HETNAM 2 NIR ETRAHYDRO-2-FURANYL]PYRIDINIUM FORMUL NIR C11 H18 N2 O4 RESIDUE NIS 13 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C4 N3 H2 CONECT C4 4 C2 H41 H42 H43 CONECT N3 3 C2 O6 O5 CONECT O6 1 N3 CONECT O5 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NIS 13 HETNAM NIS 2-NITROPROPANE FORMUL NIS C3 H7 N1 O2 RESIDUE NIT 16 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 ON1 ON2 CONECT ON1 1 N4 CONECT ON2 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET NIT 16 HETSYN NIT PARANITROANILINE HETNAM NIT 4-NITROANILINE FORMUL NIT C6 H6 N2 O2 RESIDUE NIU 44 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD5 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CA5 CD4 HD51 HD52 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 END HET NIU 44 HETNAM NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEP HETNAM 2 NIU TA[B]PYRAN-2-ONE FORMUL NIU C19 H22 O3 RESIDUE NIV 34 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 N2 C11 CONECT N2 3 C4 C5 HN2 CONECT C5 3 N2 O1 C6 CONECT O1 1 C5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N3 H9 CONECT N3 2 C9 C10 CONECT C10 3 C6 N3 N4 CONECT N4 3 C10 C11 C13 CONECT C11 3 C4 N4 N1 CONECT N1 2 C1 C11 CONECT C12 4 C3 H121 H122 H123 CONECT C13 4 N4 C14 C15 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET NIV 34 HETNAM NIV NEVIRAPINE FORMUL NIV C15 H14 N4 O1 RESIDUE NIX 29 CONECT N1 3 C2 C8A C1E CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C1L CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C9 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C7 H91 H92 H93 CONECT C1E 4 N1 C2E HE11 HE21 CONECT C2E 4 C1E HE12 HE22 HE32 CONECT C1L 3 C3 O1L O2L CONECT O1L 1 C1L CONECT O2L 2 C1L H2L1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HE11 1 C1E CONECT HE21 1 C1E CONECT HE12 1 C2E CONECT HE22 1 C2E CONECT HE32 1 C2E CONECT H2L1 1 O2L END HET NIX 29 HETNAM NIX NALIDIXIC ACID FORMUL NIX C12 H12 N2 O3 RESIDUE NIY 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ NN CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NN 3 CE1 O1 O2 CONECT O1 1 NN CONECT O2 1 NN CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET NIY 26 HETNAM NIY META-NITRO-TYROSINE FORMUL NIY C9 H10 N2 O5 RESIDUE NIZ 17 CONECT C 3 C1 O1 N2 CONECT C1 3 C C2 C5 CONECT N1 2 C3 C4 CONECT O1 1 C CONECT C2 3 C1 C3 H2 CONECT N2 3 C N3 H6 CONECT C3 3 N1 C2 H3 CONECT N3 3 N2 HN3 H7 CONECT C4 3 N1 C5 H4 CONECT C5 3 C1 C4 H5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N2 CONECT H7 1 N3 END HET NIZ 17 HETSYN NIZ isonicotinic acid hydrazid HETNAM NIZ pyridine-4-carbohydrazide FORMUL NIZ C6 H7 N3 O1 RESIDUE NJ8 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 2 C11 N20 CONECT CL16 1 C9 CONECT O17 2 C6 HO17 CONECT N20 1 C15 CONECT C21 4 C2 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO17 1 O17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET NJ8 34 HETNAM NJ8 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile FORMUL NJ8 C16 H14 Cl1 N1 O2 RESIDUE NJP 78 CONECT O3 2 PA PN CONECT PA 4 O3 O1A O2A O5B CONECT PN 4 O3 O1N O2N O5D CONECT N1A 2 C2A C6A CONECT O1A 2 PA HO1A CONECT C1B 4 C2B O4B N9A H1B CONECT C1D 4 N1N C2D O4D H1D CONECT N1N 3 C1D C2N C6N CONECT O1N 1 PN CONECT O1X 1 P2B CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B P2B CONECT P2B 4 O1X O2B O2X O3X CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2N 3 N1N C3N H2N CONECT O2N 2 PN HO2N CONECT O2X 2 P2B HO2X CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3N 3 C2N C4N C7N CONECT O3X 2 P2B HO3X CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4N 3 C3N C5N H4N CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PN C5D CONECT C5N 3 C4N C6N O8N CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C6N 3 N1N C5N H6N CONECT N7A 2 C5A C8A CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N HN7N HN7A CONECT O7N 1 C7N CONECT C8A 3 N7A N9A H8A CONECT O8N 2 C5N HO8N CONECT N9A 3 C1B C4A C8A xxCONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2N 1 C2N xxCONECT HO2N 1 O2N xxCONECT HO2X 1 O2X CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3D 1 C3D CONECT HO3D 1 O3D xxCONECT HO3X 1 O3X CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT H4N 1 C4N CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6N 1 C6N CONECT HN7N 1 N7N CONECT HN7A 1 N7N CONECT H8A 1 C8A CONECT HO8N 1 O8N END HET NJP 78 HETSYN NJP 5-hydroxy-NADP HETNAM NJP 5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL NJP C21 H29 N7 O18 P3 1+ RESIDUE NJQ 60 CONECT C1 4 C2 C15 H1 H1A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C28 HN8 CONECT C9 3 C4 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 HO11 CONECT C15 3 C1 C20 C21 CONECT C18 3 C19 C22 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C15 C22 H21 CONECT C22 3 C18 C21 H22 CONECT C28 3 N8 O29 C30 CONECT O29 1 C28 CONECT C30 3 C28 C32 N36 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 C37 CONECT N36 2 C30 C35 CONECT C37 4 C35 C41 H37 H37A CONECT C41 4 C37 C44 C45 H41 CONECT C44 4 C41 C57 H44 H44A CONECT C45 4 C41 C48 H45 H45A CONECT C47 4 C48 C57 H47 H47A CONECT C48 4 C45 C47 H48 H48A CONECT C57 4 C44 C47 H57 H57A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HO11 1 O11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H57 1 C57 CONECT H57A 1 C57 END HET NJQ 60 HETNAM NJQ 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl HETNAM 2 NJQ }amino)benzoic acid FORMUL NJQ C27 H28 N2 O3 RESIDUE NK 15 CONECT OAH 1 CAD CONECT CAD 3 OAH CAA HAD CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE OAF CONECT OAF 2 CAB HAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF 1 OAF END HET NK 15 HETNAM NK SALICYLALDEHYDE FORMUL NK C7 H6 O2 RESIDUE NK0 55 CONECT C1 3 C2 C6 H1 CONECT N1 3 N3 C9 C10 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT N2 2 C13 C14 CONECT O2 1 C22 CONECT C3 3 C2 C4 H3 CONECT N3 2 N1 C14 CONECT C4 3 C3 C5 H4 CONECT N4 3 C13 C15 HN4 CONECT C5 3 C4 C6 C7 CONECT N5 3 C22 C23 HN5 CONECT C6 3 C1 C5 H6 CONECT C7 3 O1 C5 C8 CONECT C8 3 C7 C9 C11 CONECT C9 3 N1 C8 H9 CONECT C10 3 N1 C11 C13 CONECT C11 3 C8 C10 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 N2 N4 C10 CONECT C14 3 N2 N3 H14 CONECT C15 3 N4 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C21 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 O2 N5 C17 CONECT C23 4 N5 C24 C25 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C23 C24 H25 H25A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET NK0 55 HETNAM NK0 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl HETNAM 2 NK0 )amino]-N-cyclopropyl-4-methylbenzamide FORMUL NK0 C25 H23 N5 O2 RESIDUE NK1 27 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 C8 H7 CONECT C6 4 C7 C5 S1 H6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 3 C6 C2 C9 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 END HET NK1 27 HETNAM NK1 (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRI HETNAM 2 NK1 OL FORMUL NK1 C8 H15 O3 S1 1+ RESIDUE NK2 26 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 C8 H7 CONECT C6 4 C7 C5 S1 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 3 C6 C2 C9 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 END HET NK2 26 HETNAM NK2 (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL FORMUL NK2 C8 H15 O2 S1 1+ RESIDUE NK7 67 CONECT C1 4 C2 C5 N6 H1 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 H5 H5A CONECT N6 3 C1 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C38 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C23 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C24 CONECT C17 4 C16 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT N21 3 C2 C22 S27 CONECT C22 4 N21 C23 H22 H22A CONECT C23 3 C14 C22 C25 CONECT C24 3 C16 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 3 N36 O37 C42 CONECT S27 4 N21 O28 O29 C30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 3 S27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C42 H32 CONECT C34 3 C35 C42 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C26 HN36 HN3A CONECT O37 1 C26 CONECT C38 4 C11 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT C42 3 C26 C32 C34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN36 1 N36 CONECT HN3A 1 N36 END HET NK7 67 HETNAM NK7 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoro HETNAM 2 NK7 methyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide FORMUL NK7 C27 H26 F6 N4 O3 S1 RESIDUE NK8 68 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 F5 F6 F7 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F7 1 C4 CONECT C8 3 C3 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 S13 C25 CONECT S13 4 N12 C14 O23 O24 CONECT C14 3 S13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 HN20 HN2A CONECT C21 3 C17 C22 H21 CONECT C22 3 C14 C21 H22 CONECT O23 1 S13 CONECT O24 1 S13 CONECT C25 4 N12 C26 C41 H25 CONECT C26 4 C25 N27 C38 H26 CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 3 C28 C30 C37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N34 O35 CONECT N34 3 C33 HN34 HN3A CONECT O35 1 C33 CONECT C36 3 C32 C37 H36 CONECT C37 3 C29 C36 H37 CONECT C38 4 C26 N40 H38 H38A CONECT N40 3 C38 C41 HN40 CONECT C41 4 C25 N40 H41 H41A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 END HET NK8 68 HETNAM NK8 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl HETNAM 2 NK8 }[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide FORMUL NK8 C27 H28 F3 N5 O4 S1 RESIDUE NK9 66 CONECT C1 4 N2 C15 H1 H1A CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 C15 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H6 H6A CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C11 CONECT O10 2 C9 HO10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 HO13 CONECT C14 3 C7 C12 H14 CONECT C15 4 C1 C4 N16 H15 CONECT N16 3 C15 S17 C29 CONECT S17 4 N16 O18 O19 C20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C20 3 S17 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 O26 CONECT N25 3 C24 HN25 HN2A CONECT O26 1 C24 CONECT C27 3 C23 C28 H27 CONECT C28 3 C20 C27 H28 CONECT C29 4 N16 C30 H29 H29A CONECT C30 3 C29 C31 C39 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C38 CONECT C34 4 C33 F35 F36 F37 CONECT F35 1 C34 CONECT F36 1 C34 CONECT F37 1 C34 CONECT C38 3 C33 C39 H38 CONECT C39 3 C30 C38 H39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 C38 CONECT H39 1 C39 END HET NK9 66 HETNAM NK9 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3- HETNAM 2 NK9 yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide FORMUL NK9 C26 H27 F3 N4 O5 S1 RESIDUE NKH 39 CONECT CAR 4 OAQ HAR1 HAR2 HAR3 CONECT OAQ 2 CAR CAP CONECT CAP 3 OAQ CAU CAO CONECT CAU 3 CAP CAT HAU CONECT CAT 3 CAU CL CAS CONECT CL 1 CAT CONECT CAS 3 CAT OAV CAN CONECT OAV 2 CAS CAX CONECT CAX 4 OAV HAX1 HAX2 HAX3 CONECT CAN 3 CAS CAO HAN CONECT CAO 3 CAP CAN NAM CONECT NAM 3 CAO CAK HAM CONECT CAK 3 NAM OAL CAG CONECT OAL 1 CAK CONECT CAG 3 CAK CAH CAF CONECT CAH 3 CAG NAI CAC CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAE HAJ CONECT CAE 3 CAJ CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAH CAD CAB CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAG CAA HAF CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAU 1 CAU CONECT HAN 1 CAN CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAM 1 NAM CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAA 1 CAA END HET NKH 39 HETNAM NKH N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE FORMUL NKH C18 H15 Cl1 N2 O3 RESIDUE NKK 85 CONECT CAW 3 CAV OAX H1AW CONECT CBJ 3 CBI CBK HBJ CONECT CBI 3 CBJ CBL CBH CONECT CBL 3 CBI CBM HBL CONECT CBM 3 CBL CBO HBM CONECT CBO 3 CBM CBN HBO CONECT CBN 3 CBO CBH HBN CONECT CBH 3 CBI CBN CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBK HBF CONECT CBK 3 CBJ CBF CAA CONECT CAA 3 CBK OAB N CONECT OAB 1 CAA CONECT N 3 CAA CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT C 3 CA O NAL CONECT O 1 C CONECT NAL 3 C CAM HNAL CONECT CAM 4 NAL CAP CAN HAM CONECT CAP 4 CAM CAQ H1AP H2AP CONECT CAQ 4 CAP CAR H1AQ H2AQ CONECT CAR 4 CAQ CAS H1AR H2AR CONECT CAS 4 CAR NAT H1AS H2AS CONECT NAT 3 CAS H1AT H2AT CONECT CAN 3 CAM OAO NAU CONECT OAO 1 CAN CONECT NAU 3 CAN CAV HNAU CONECT CAV 4 CAW NAU CAY HAV CONECT OAX 1 CAW CONECT CAY 4 CAV CAZ H1AY H2AY CONECT CAZ 4 CAY CBA H1AZ H2AZ CONECT CBA 4 CAZ NBB H1BA H2BA CONECT NBB 3 CBA CBC HNBB CONECT CBC 3 NBB NBE NBD CONECT NBE 2 CBC H1BE CONECT NBD 3 CBC H1BD H2BD CONECT H1AW 1 CAW CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT H1AQ 1 CAQ CONECT H2AQ 1 CAQ CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H1AT 1 NAT CONECT H2AT 1 NAT CONECT HNAU 1 NAU CONECT HAV 1 CAV CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT H1BA 1 CBA CONECT H2BA 1 CBA CONECT HNBB 1 NBB CONECT H1BE 1 NBE CONECT H1BD 1 NBD CONECT H2BD 1 NBD END HET NKK 85 HETNAM NKK N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbam HETNAM 2 NKK imidamido-1-formylbutyl]-L-lysinamide FORMUL NKK C29 H44 N8 O4 RESIDUE NKN 60 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OAY HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW HAX HAXA HAXB CONECT OAY 2 CAH HOAY CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HOAY 1 OAY xxCONECT HOAA 1 OAA xxCONECT HOAB 1 OAB END HET NKN 60 HETSYN NKN 14:0 LPA, myristoyl lysophosphatidic acid HETNAM NKN (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate FORMUL NKN C17 H35 O7 P1 RESIDUE NKO 66 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBA HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT OBA 2 CAH HOBA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HOBA 1 OBA xxCONECT HOAA 1 OAA xxCONECT HOAB 1 OAB END HET NKO 66 HETSYN NKO 16:0 LPA, palmitoyl lysophosphatidic acid HETNAM NKO (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate FORMUL NKO C19 H39 O7 P1 RESIDUE NKP 70 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBC HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA HBB HBBA HBBB CONECT OBC 2 CAH HOBC CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOBC 1 OBC xxCONECT HOAA 1 OAA xxCONECT HOAB 1 OAB END HET NKP 70 HETSYN NKP 18:1 LPA, oleoyl lysophosphatidic acid HETNAM NKP (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-en HETNAM 2 NKP oate FORMUL NKP C21 H41 O7 P1 RESIDUE NKQ 66 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBC HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA HBB HBBA HBBB CONECT OBC 2 CAH HOBC CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOBC 1 OBC xxCONECT HOAA 1 OAA xxCONECT HOAB 1 OAB CONECT HAUA 1 CAU END HET NKQ 66 HETSYN NKQ 18:3 LPA, 1-linolenoyl-lysophosphatidic acid HETNAM NKQ (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octa HETNAM 2 NKQ deca-9,12,15-trienoate FORMUL NKQ C21 H37 O7 P1 RESIDUE NKR 72 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBG HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC CBE HBD CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE HBF HBFA HBFB CONECT OBG 2 CAH HOBG CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HOBG 1 OBG xxCONECT HOAA 1 OAA xxCONECT HOAB 1 OAB END HET NKR 72 HETSYN NKR 22:6 LPA, 1-docosahexaenoyl-lysophosphatidic acid HETNAM NKR (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16 HETNAM 2 NKR Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate FORMUL NKR C25 H39 O7 P1 RESIDUE NKS 62 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C5 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C34 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 O23 C33 CONECT O23 2 C22 C24 CONECT C24 3 O23 N25 C26 CONECT N25 2 C21 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT CL32 1 C29 CONECT C33 4 C22 H33 H33A H33B CONECT C34 4 N11 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 2 C35 HO36 CONECT O37 1 C35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO36 1 O36 END HET NKS 62 HETNAM NKS N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth HETNAM 2 NKS oxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine FORMUL NKS C28 H25 Cl1 N2 O6 RESIDUE NKX 53 CONECT CAA 4 CAD HAA HAAA HAAB CONECT OAB 1 SAE CONECT OAC 1 SAI CONECT CAD 4 CAA SAE CAM HAD CONECT SAE 4 OAB CAD CAF OAK CONECT CAF 3 SAE SAG CAO CONECT SAG 2 CAF CAH CONECT CAH 3 SAG SAI CAP CONECT SAI 4 OAC CAH NAJ OAL CONECT NAJ 3 SAI HNAJ HNAA CONECT OAK 1 SAE CONECT OAL 1 SAI CONECT CAM 4 CAD CAN HAM HAMA CONECT CAN 4 CAM CAO NAQ HAN CONECT CAO 3 CAF CAN CAP CONECT CAP 3 CAH CAO HAP CONECT NAQ 3 CAN CAR CAU CONECT CAR 4 NAQ CAS HAR HARA CONECT CAS 4 CAR HAS HASA HASB CONECT OAT 1 CAU CONECT CAU 3 NAQ OAT OAV CONECT OAV 2 CAU CAW CONECT CAW 4 OAV CAY HAW HAWA CONECT OAX 1 NBA CONECT CAY 4 CAW OAZ CBC HAY CONECT OAZ 2 CAY NBA CONECT NBA 3 OAX OAZ OBB CONECT OBB 1 NBA CONECT CBC 4 CAY OBD HBC HBCA CONECT OBD 2 CBC NBE CONECT NBE 3 OBD OBF OBG CONECT OBF 1 NBE CONECT OBG 1 NBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HBC 1 CBC CONECT HBCA 1 CBC END HET NKX 53 HETNAM NKX (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7 HETNAM 2 NKX -dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopy HETNAM 3 NKX ran-4-yl]carbamate FORMUL NKX C14 H20 N4 O12 S3 RESIDUE NLA 24 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C1 C9 H101 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 H CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 O2 END HET NLA 24 HETNAM NLA NAPHTHALEN-1-YL-ACETIC ACID FORMUL NLA C12 H10 O2 RESIDUE NLC 51 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N C3 H2 CONECT N 3 C2 C7 H CONECT C7 3 N C8 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C10 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C12 4 O12 C13 C10 H12 CONECT O12 2 C12 HD CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HC CONECT C14 4 C13 C15 O40 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT C10 4 O4 C12 O15 H10 CONECT O16 2 C16 H16 CONECT O15 2 C15 C10 CONECT O40 2 C14 H40 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT H 1 N CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H12 1 C12 CONECT HD 1 O12 CONECT H13 1 C13 CONECT HC 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H10 1 C10 CONECT H16 1 O16 CONECT H40 1 O40 END HET NLC 51 HETNAM NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALP HETNAM 2 NLC HA-D-GLUCOPYRANOSE FORMUL NLC C14 H25 N1 O11 RESIDUE NLD 48 CONECT O19 1 C15 CONECT C15 3 O19 C16 O14 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O20 N21 CONECT O14 2 C15 C13 CONECT C13 4 O14 C7 H131 H132 CONECT C7 4 C13 C6 C8 H7 CONECT C6 4 C7 N2 C2 H6 CONECT N2 3 C6 C10 C9 CONECT C10 4 N2 H101 H102 H103 CONECT C9 4 N2 C8 H91C H92C CONECT C8 4 C7 C9 H81C H82C CONECT C2 3 C6 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 C5 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O20 1 C18 CONECT N21 3 C18 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 N21 END HET NLD 48 HETNAM NLD NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE FORMUL NLD C17 H25 N3 O3 RESIDUE NLE 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET NLE 22 HETNAM NLE NORLEUCINE FORMUL NLE C6 H13 N1 O2 RESIDUE NLG 24 CONECT CA 4 C CB N2 HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O7 1 C7 CONECT N2 3 CA C7 H2 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 N2 END HET NLG 24 HETNAM NLG N-ACETYL-L-GLUTAMATE FORMUL NLG C7 H11 N1 O5 RESIDUE NLH 45 CONECT OC 2 C HOC CONECT N 3 CA HN HNA CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD HE HEA HEB CONECT CW 4 CA OA OB CZ CONECT OA 2 CW HOA CONECT OB 2 CW HOB CONECT CZ 4 CW CJ HZ HZA CONECT CJ 4 CZ CL C HJ CONECT CL 4 CJ CX HL HLA CONECT CX 4 CL CV HX HXA CONECT CV 4 CX CY HV HVA CONECT CY 4 CV HY HYA HYB CONECT C 3 OC CJ O CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HOA 1 OA CONECT HOB 1 OB CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HJ 1 CJ CONECT HL 1 CL CONECT HLA 1 CL CONECT HX 1 CX CONECT HXA 1 CX CONECT HV 1 CV CONECT HVA 1 CV CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HOC 1 OC END HET NLH 45 HETNAM NLH (2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid FORMUL NLH C13 H27 N1 O4 RESIDUE NLI 53 CONECT C01 4 C02 H01 H01A H4 CONECT C02 3 C01 C03 N19 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C17 CONECT N06 3 C05 C07 H6 CONECT C07 4 N06 C08 H07 H07A CONECT C08 4 C07 F09 F10 C11 CONECT F09 1 C08 CONECT F10 1 C08 CONECT C11 3 C08 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C05 O18 N19 CONECT O18 1 C17 CONECT N19 3 C02 C17 C20 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 N27 CONECT N27 3 O26 C28 HN27 CONECT C28 3 N27 N29 N30 CONECT N29 2 C28 HN29 CONECT N30 3 C28 HN30 HN3A CONECT HN29 1 N29 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H4 1 C01 CONECT H03 1 C03 CONECT H6 1 N06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET NLI 53 HETSYN NLI RWJ-671818 HETNAM NLI N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-p HETNAM 2 NLI henylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetam HETNAM 3 NLI ide FORMUL NLI C18 H23 F2 N7 O3 RESIDUE NLK 42 CONECT OC 2 C HOC CONECT N 3 CA HN HNA CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD HE HEA HEB CONECT CW 3 CA OA CZ CONECT OA 1 CW CONECT CZ 4 CW CJ HZ HZA CONECT CJ 4 CZ CL C HJ CONECT CL 4 CJ CX HL HLA CONECT CX 4 CL CV HX HXA CONECT CV 4 CX CY HV HVA CONECT CY 4 CV HY HYA HYB CONECT C 3 OC CJ O CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HJ 1 CJ CONECT HL 1 CL CONECT HLA 1 CL CONECT HX 1 CX CONECT HXA 1 CX CONECT HV 1 CV CONECT HVA 1 CV CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HOC 1 OC END HET NLK 42 HETNAM NLK (2R,5S)-5-amino-2-butyl-4-oxononanoic acid FORMUL NLK C13 H25 N1 O3 RESIDUE NLN 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NH2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT NH2 3 C HH21 HH22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET NLN 23 HETSYN NLN 2-AMINO-HEXANOIC ACID AMIDE HETNAM NLN NORLEUCINE AMIDE FORMUL NLN C6 H14 N2 O1 RESIDUE NLO 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OH CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OH 2 C C1 CONECT C1 4 OH H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET NLO 25 HETNAM NLO O-METHYL-L-NORLEUCINE FORMUL NLO C7 H15 N1 O2 RESIDUE NLP 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 END HET NLP 24 HETSYN NLP NORLEUCINE PHOSPHONATE HETNAM NLP (1-AMINO-PENTYL)-PHOSPHONIC ACID FORMUL NLP C5 H14 N1 O3 P1 RESIDUE NLQ 25 CONECT OXT 2 C HO CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA C6 H CONECT C6 3 N O4 C7 CONECT O4 1 C6 CONECT C7 4 C6 H71 H72 H73 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG NE2 OE1 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET NLQ 25 HETSYN NLQ N-ACETYL-L-GLUTAMINE HETNAM NLQ N~2~-ACETYL-L-GLUTAMINE FORMUL NLQ C7 H12 N2 O4 RESIDUE NLT 59 CONECT N 3 C1 CA HN CONECT C1 3 N OL C2 CONECT OL 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 OH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT OH 2 CZ HOH CONECT C 3 CA O O2 CONECT O 2 C HO CONECT O2 1 C CONECT HN 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HOH 1 OH CONECT HO 1 O END HET NLT 59 HETSYN NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOI HETSYN 2 NLT C ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L-TYROSINE HETNAM NLT N-DODECANOYL-L-TYROSINE FORMUL NLT C21 H33 N1 O4 RESIDUE NLX 49 CONECT O1 2 C3 HO11 CONECT O2 2 C4 C5 CONECT O3 1 C6 CONECT O4 2 C14 HO41 CONECT N1 4 C9 C16 C17 C20 CONECT C1 3 C2 C11 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 O1 C2 C4 CONECT C4 3 O2 C3 C12 CONECT C5 4 O2 C6 C13 H51 CONECT C6 3 O3 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C14 H81 H82 CONECT C9 4 N1 C10 C14 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C1 C10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 4 C5 C12 C14 C15 CONECT C14 4 O4 C8 C9 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 H191 H192 CONECT C20 4 N1 H201 H202 H203 CONECT HO11 1 O1 CONECT HO41 1 O4 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET NLX 49 HETSYN NLX N-METHYLNALOXONIUM HETNAM NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2 HETNAM 2 NLX -PROPENYL)-MORPHINANIUM FORMUL NLX C20 H24 N1 O4 1+ RESIDUE NLY 24 CONECT N 3 CB CA H1 CONECT CB 4 N CG H3 H4 CONECT CG 4 CB CD H5 H6 CONECT CD 4 CG CE H7 H8 CONECT CE 4 CD NZ H9 H10 CONECT NZ 3 CE H11 H12 CONECT CA 4 N C2 H14 H15 CONECT C2 3 CA O OXT CONECT O 1 C2 CONECT H1 1 N CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CG CONECT H6 1 CG CONECT H7 1 CD CONECT H8 1 CD CONECT H9 1 CE CONECT H10 1 CE CONECT H11 1 NZ CONECT H12 1 NZ CONECT H14 1 CA CONECT H15 1 CA CONECT OXT 2 C2 H2 CONECT H2 1 OXT END HET NLY 24 HETNAM NLY N-(4-aminobutyl)glycine FORMUL NLY C6 H14 N2 O2 RESIDUE NM1 82 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C51 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT C51 3 C11 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C54 H53 CONECT C54 4 N53 H541 H542 H543 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 N53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET NM1 82 HETSYN NM1 AHA047 HETNAM NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETH HETNAM 2 NM1 YL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMI HETNAM 3 NM1 DE FORMUL NM1 C34 H37 N3 O7 S1 RESIDUE NM2 26 CONECT N1 4 C8 C2 C9 C10 CONECT C8 4 N1 H81C H82C H83C CONECT O4 2 C5 H4 CONECT C5 3 O4 O7 C6 CONECT O7 1 C5 CONECT C6 4 C5 C3 H61C H62C CONECT C2 4 N1 C3 H21C H22C CONECT C9 4 N1 H91C H92C H93C CONECT C10 4 N1 H101 H102 H103 CONECT C3 4 C6 C2 H31C H32C CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET NM2 26 HETNAM NM2 3-CARBOXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM FORMUL NM2 C7 H16 N1 O2 1+ RESIDUE NM7 29 CONECT NAA 3 CAM HNAA HNAB CONECT NAB 3 CAN HNAC HNAD CONECT OAC 1 CAM CONECT OAD 1 CAN CONECT FAE 1 CAO CONECT CAF 3 CAH CAO HAF CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 3 CAQ CAR HAJ CONECT NAK 3 CAM CAS HNAK CONECT SAL 2 CAQ CAS CONECT CAM 3 NAA OAC NAK CONECT CAN 3 NAB OAD CAR CONECT CAO 3 FAE CAF CAG CONECT CAP 3 CAH CAI CAQ CONECT CAQ 3 CAJ SAL CAP CONECT CAR 3 CAJ CAN CAS CONECT CAS 3 NAK SAL CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAK 1 NAK END HET NM7 29 HETNAM NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carbox HETNAM 2 NM7 amide FORMUL NM7 C12 H10 F1 N3 O2 S1 RESIDUE NM8 74 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAT CONECT CAC 3 CAB CAD CAW CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAE CAH OAK CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI OAK CAL CONECT OAK 2 CAG CAJ CONECT CAL 3 CAJ CAM HAL CONECT CAM 3 CAL CAN SAQ CONECT CAN 3 CAM NAO OAR CONECT NAO 3 CAN CAP HNAO CONECT CAP 3 NAO SAQ OAS CONECT SAQ 2 CAM CAP CONECT OAR 1 CAN CONECT OAS 1 CAP CONECT CAT 3 CAB CAU CAX CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAC CAV HAW CONECT CAX 3 CAT OAY NAZ CONECT OAY 1 CAX CONECT NAZ 3 CAX HNAZ C21 CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAO 1 NAO CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HNAZ 1 NAZ CONECT C20 3 C21 C25 H12 CONECT C21 3 NAZ C20 C22 CONECT C22 3 C21 C23 H13 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H14 CONECT C25 3 C20 C24 C27 CONECT C26 4 C23 F1 F2 F3 CONECT F1 1 C26 CONECT F2 1 C26 CONECT F3 1 C26 CONECT C27 4 C25 N3 H15 H16 CONECT N3 3 C27 C28 C29 CONECT C28 4 N3 C31 H17 H18 CONECT C29 4 N3 C30 H19 H20 CONECT C30 4 C29 N4 H21 H22 CONECT N4 3 C30 C31 C32 CONECT C31 4 C28 N4 H23 H24 CONECT C32 4 N4 C33 H25 H26 CONECT C33 4 C32 H27 H28 H29 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C33 END HET NM8 74 HETSYN NM8 (Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan- HETSYN 2 NM8 2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoro HETSYN 3 NM8 methyl)phenyl)-1-naphthamide HETNAM NM8 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]f HETNAM 2 NM8 uran-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trif HETNAM 3 NM8 luoromethyl)phenyl}naphthalene-1-carboxamide FORMUL NM8 C33 H29 F3 N4 O4 S1 RESIDUE NMA 41 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N H4A1 H4A2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C4 C5A C6 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT N 3 C4A C8 HN CONECT C8 4 N C7 C9 C10 CONECT C7 3 C8 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT H4A1 1 C4A CONECT H4A2 1 C4A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT HN 1 N CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET NMA 41 HETSYN NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE HETNAM NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 NMA METHYL]-2-METHYLALANINE FORMUL NMA C12 H19 N2 O7 P1 RESIDUE NMB 75 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 END HET NMB 75 HETNAM NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THI HETNAM 2 NMB ADIAZEPANE-4,5-DIOL FORMUL NMB C32 H34 N2 O6 S1 RESIDUE NMC 20 CONECT N 3 CA CN H CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CX1 HCN1 HCN2 CONECT CX1 4 CN CX2 CX3 HCX1 CONECT CX2 4 CX1 CX3 HC21 HC22 CONECT CX3 4 CX1 CX2 HC31 HC32 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCX1 1 CX1 CONECT HC21 1 CX2 CONECT HC22 1 CX2 CONECT HC31 1 CX3 CONECT HC32 1 CX3 CONECT HXT 1 OXT END HET NMC 20 HETNAM NMC N-CYCLOPROPYLMETHYL GLYCINE FORMUL NMC C6 H11 N1 O2 RESIDUE NMD 72 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' C7B HN2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A C11 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C11 4 N6A C1 H111 H112 CONECT C1 3 C11 C9 C2 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C2 3 C1 C3 H2 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C10 C3 H4 CONECT C7B 3 N2' O7B C6B CONECT O7B 1 C7B CONECT C6B 3 C7B C5B C1B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B O2M C3B CONECT O2M 2 C4B C2M CONECT C2M 4 O2M H2M1 H2M2 H2M3 CONECT C3B 3 C4B C2B H3B CONECT C1B 3 C6B C2B H1B CONECT C2B 3 C3B C1B O1M CONECT O1M 2 C2B C1M CONECT C1M 4 O1M H1M1 H1M2 H1M3 CONECT O5' 2 C5' HO5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5B 1 C5B CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO5' 1 O5' END HET NMD 72 HETNAM NMD N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'- HETNAM 2 NMD DEOXY-ADENOSINE FORMUL NMD C30 H30 N6 O6 RESIDUE NME 7 CONECT N 3 C HN1 HN2 CONECT C 4 N H1 H2 H3 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET NME 7 HETNAM NME METHYLAMINE FORMUL NME C1 H5 N1 RESIDUE NMF 31 CONECT F 1 C14 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C5 C6 CONECT O1 1 C1 CONECT C2 3 N2 O2 C3 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C2 CONECT C3 3 C2 C4 C5 CONECT O3 2 C13 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 N1 C3 C11 CONECT C6 4 N1 H6 H6A H6B CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 O3 C12 H13 H13A CONECT C14 4 F C12 H14 H14A CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET NMF 31 HETNAM NMF 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl HETNAM 2 NMF -pyrimidine-2,4-dione FORMUL NMF C10 H15 F1 N2 O3 RESIDUE NMG 15 CONECT CG 3 CD O1 O2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT O1 2 CG HO1 CONECT O2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 O1 END HET NMG 15 HETSYN NMG N-[AMINO(IMINO)METHYL]GLYCINE HETNAM NMG GUANIDINO ACETATE FORMUL NMG C3 H7 N3 O2 RESIDUE NMH 27 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C4 HC51 HC52 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 N HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT N 3 C2 C HN' CONECT C 3 N O HC' CONECT O 1 C CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HN' 1 N CONECT HC' 1 C END HET NMH 27 HETNAM NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE FORMUL NMH C8 H17 N1 O1 RESIDUE NML 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3 HN3 CONECT C3 4 N3 H31 H32 H33 CONECT HN3 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NML 12 HETNAM NML N-METHYLACETAMIDE FORMUL NML C3 H7 N1 O1 RESIDUE NMM 29 CONECT CAA 4 NH2 HAA1 HAA2 HAA3 CONECT NH2 3 CAA CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 2 CZ HH1 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HE 1 NE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET NMM 29 HETSYN NMM L-NMMA HETNAM NMM (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic HETNAM 2 NMM acid FORMUL NMM C7 H16 N4 O2 RESIDUE NMN 38 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5R CONECT O1P 2 P H1PO CONECT O2P 2 P H2PO CONECT O5R 2 P C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4RC CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3RC CONECT O3R 2 C3R H3RO CONECT C2R 4 C3R O2R C1R H2RC CONECT O2R 2 C2R H2RO CONECT C1R 4 O4R C2R N1 H1RC CONECT N1 3 C1R C2 C6 CONECT C2 3 N1 C3 HC2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 xxCONECT H1PO 1 O1P xxCONECT H2PO 1 O2P CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4RC 1 C4R CONECT H3RC 1 C3R CONECT H3RO 1 O3R CONECT H2RC 1 C2R CONECT H2RO 1 O2R CONECT H1RC 1 C1R CONECT HC2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET NMN 38 HETSYN NMN NICOTINAMIDE MONONUCLEOTIDE HETNAM NMN BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE FORMUL NMN C11 H16 N2 O8 P1 1+ RESIDUE NMO 2 CONECT N 1 O CONECT O 1 N END HET NMO 2 HETNAM NMO NITROGEN MONOXIDE FORMUL NMO N1 O1 RESIDUE NMP 59 CONECT S27 2 C26 H27 CONECT C26 4 S27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C20 H23 CONECT C20 3 N23 O21 C19 CONECT O21 1 C20 CONECT C19 4 C20 C22 N18 H19 CONECT C22 4 C19 H221 H222 H223 CONECT N18 3 C19 C16 H18 CONECT C16 3 N18 O17 C15 CONECT O17 1 C16 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C6 H14 CONECT C6 3 N14 O7 C5 CONECT O7 1 C6 CONECT C5 4 C6 N4 C8 H5 CONECT N4 3 C5 C2 H4 CONECT C2 3 N4 N3 N1 CONECT N3 3 C2 H31 H32 CONECT N1 2 C2 H1 CONECT C8 4 C5 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT H27 1 S27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H18 1 N18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 N14 CONECT H5 1 C5 CONECT H4 1 N4 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET NMP 59 HETNAM NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO HETNAM 2 NMP ]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE FORMUL NMP C17 H32 N6 O3 S1 RESIDUE NMQ 39 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 CA3 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT CA3 4 NA3 HA31 HA32 HA33 xxCONECT HOB2 1 OB2 xxCONECT HOA2 1 OA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET NMQ 39 HETNAM NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM HETNAM 2 NMQ TRIFLUORIDE FORMUL NMQ C9 H13 Be1 F3 N2 O9 P2 1- RESIDUE NMS 47 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' O6' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT O6' 2 C2' C7' CONECT C7' 4 O6' C8' H7'1 H7'2 CONECT C8' 3 C7' O8' N9' CONECT O8' 1 C8' CONECT N9' 3 C8' C10 H9' CONECT C10 4 N9' H101 H102 H103 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9' 1 N9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 xxCONECT HOP3 1 OP3 END HET NMS 47 HETNAM NMS 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL- HETNAM 2 NMS BETA-D-RIBOFURANOSYL)THYMINE FORMUL NMS C13 H20 N3 O10 P1 RESIDUE NMT 46 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' O6' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT O6' 2 C2' C7' CONECT C7' 4 O6' N8' O7' H7' CONECT N8' 3 C7' C9' H8' CONECT C9' 4 N8' H9'1 H9'2 H9'3 CONECT O7' 2 C7' H1 CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7' 1 C7' CONECT H8' 1 N8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H1 1 O7' END HET NMT 46 HETNAM NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIB HETNAM 2 NMT OFURANOSYL)THYMINE FORMUL NMT C12 H20 N3 O10 P1 RESIDUE NMU 11 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C5 HN4 CONECT C5 4 N4 H51 H52 H53 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NMU 11 HETNAM NMU N-METHYLUREA FORMUL NMU C2 H6 N2 O1 RESIDUE NMX 88 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1I H21 H22 CONECT C1I 4 C2P N1I HI11 HI12 CONECT N1I 3 C1I O1I O2I CONECT O1I 1 N1I CONECT O2I 1 N1I CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B xxCONECT HOA8 1 O8A xxCONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HI11 1 C1I CONECT HI12 1 C1I END HET NMX 88 HETNAM NMX NITROMETHYLDETHIA COENZYME A FORMUL NMX C22 H37 N8 O18 P3 RESIDUE NMY 88 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C10 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 N6 H61 H62 CONECT C7 4 N7 C12 C8 H7 CONECT N7 3 C7 H71 H72 CONECT C12 4 C7 C11 O12 H12 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C13 CONECT C10 4 O1 C11 C9 H10 CONECT C9 4 C10 N9 C8 H9 CONECT N9 3 C9 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C13 4 O11 C14 O16 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O18 H15 CONECT C16 4 C15 O16 C17 H16 CONECT O16 2 C13 C16 CONECT C17 4 C16 O17 H171 H172 CONECT C21 4 C20 C22 O21 H21 CONECT C20 4 C21 C19 O20 H20 CONECT C19 4 C20 C18 N23 H19 CONECT C18 4 C19 O18 O22 H18 CONECT O18 2 C15 C18 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C18 C22 CONECT C23 4 C22 N19 H231 H232 CONECT N6 3 C6 HN61 HN62 CONECT O14 2 C14 HO41 CONECT O20 2 C20 HO22 CONECT O21 2 C21 HO21 CONECT O17 2 C17 H17 CONECT O12 2 C12 HO12 CONECT N19 3 C23 H191 H192 CONECT N23 3 C19 HN31 HN32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H91 1 N9 CONECT H92 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HO41 1 O14 CONECT HO22 1 O20 CONECT HO21 1 O21 CONECT H17 1 O17 CONECT HO12 1 O12 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HN31 1 N23 CONECT HN32 1 N23 END HET NMY 88 HETSYN NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN HETNAM NMY NEOMYCIN FORMUL NMY C23 H46 N6 O13 RESIDUE NN1 56 CONECT C4 3 C6 C7 O3 CONECT C5 4 S1 H51 H52 H53 CONECT C6 3 C4 C9 CL1 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C9 F1 CONECT C15 4 C20 N4 C16 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 C15 C21 C19 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C24 C23 S1 CONECT C24 4 C22 C16 H241 H242 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O3 C14 CONECT C3 4 C2 H31 H32 H33 CONECT O3 2 C4 C2 CONECT C14 3 C2 O1 N4 CONECT O1 1 C14 CONECT N4 3 C15 C14 HN4 CONECT C16 4 C15 C17 C24 H16 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C20 C18 H191 H192 CONECT C23 4 C22 C18 H231 H232 CONECT S1 4 C5 C22 O2 O4 CONECT O2 1 S1 CONECT O4 1 S1 CONECT C9 3 C6 C10 H9 CONECT CL1 1 C6 CONECT F1 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H9 1 C9 END HET NN1 56 HETNAM NN1 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7 HETNAM 2 NN1 S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE FORMUL NN1 C21 H27 Cl1 F1 N1 O4 S1 RESIDUE NN2 48 CONECT C4 3 C5 C9 S10 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N3 2 C5 C2 CONECT F21 1 C15 CONECT C15 3 F21 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C22 C18 CONECT C22 3 C19 O23 C1 CONECT O23 2 C22 HO23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 N14 CONECT N14 3 C18 C24 C27 CONECT C24 4 N14 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C30 C29 H26 CONECT C30 4 C26 C29 H301 H302 CONECT C29 4 C26 C30 H291 H292 CONECT C27 3 N14 O28 C1 CONECT O28 1 C27 CONECT C1 3 C22 C27 C2 CONECT C2 3 N3 C1 N11 CONECT N11 3 C2 S10 HN11 CONECT S10 4 C4 N11 O13 O12 CONECT O13 1 S10 CONECT O12 1 S10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT HO23 1 O23 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN11 1 N11 END HET NN2 48 HETNAM NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHI HETNAM 2 NN2 ADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE FORMUL NN2 C21 H18 F1 N3 O4 S1 RESIDUE NN3 54 CONECT C4 4 C5 C7 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C11 3 C10 C12 N14 CONECT C7 4 C4 H71 H72 H73 CONECT C8 3 O27 C1 N14 CONECT C10 3 C11 C15 S9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S9 C16 CONECT C3 4 C4 C2 H31 H32 CONECT O27 1 C8 CONECT C1 4 C6 C8 C2 H1 CONECT C2 4 C3 C1 H21A H22A CONECT N14 3 C11 C8 C22 CONECT C22 4 N14 C24 C23 H22 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C15 3 C10 O26 O25 CONECT O26 1 C15 CONECT O25 2 C15 HO25 CONECT S9 2 C10 C13 CONECT C16 3 C13 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 C12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO25 1 O25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET NN3 54 HETNAM NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}- HETNAM 2 NN3 5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID FORMUL NN3 C22 H27 N1 O3 S1 RESIDUE NN4 58 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C1 H61 H62 CONECT C7 4 C10 C1 H71 H72 CONECT C8 4 C10 C3 H81 H82 CONECT C10 4 C7 C8 C9 H10 CONECT C15 3 O17 N11 C16 CONECT C20 4 C16 H201 H202 H203 CONECT C21 3 C22 C26 O18 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 O27 C23 CONECT C26 3 C21 C25 H26 CONECT C28 4 O27 H281 H282 H283 CONECT O17 1 C15 CONECT N11 3 C15 C9 HN11 CONECT C9 4 C5 C10 N11 H9 CONECT C3 4 C4 C8 C2 H3 CONECT C2 4 C3 C1 H21 H22A CONECT C1 4 C6 C7 C2 C12 CONECT C12 3 C1 O14 N13 CONECT O14 1 C12 CONECT N13 3 C12 H131 H132 CONECT C16 4 C15 C20 C19 O18 CONECT C19 4 C16 H191 H192 H193 CONECT O18 2 C21 C16 CONECT C25 3 C24 C26 H25 CONECT O27 2 C24 C28 CONECT C23 3 C22 C24 H23 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN11 1 N11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H23 1 C23 END HET NN4 58 HETNAM NN4 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPA HETNAM 2 NN4 NOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE FORMUL NN4 C22 H30 N2 O4 RESIDUE NNA 112 CONECT C1 3 O2 N3 N18 CONECT O2 1 C1 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 C7 H5 H5A CONECT C6 4 C4 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C6 C9 H8 H8A CONECT C9 4 C7 C8 H9 H9A CONECT C10 4 C4 S11 H10 H10A CONECT S11 4 C10 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 4 S11 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT N18 3 C1 C19 HN18 CONECT C19 4 N18 C20 C24 H19 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C28 CONECT C27 4 N26 C30 H27 H27A CONECT C28 4 N26 C29 C34 H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C27 C29 C31 H30 CONECT C31 4 C29 C30 C32 C33 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 3 C28 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 C43 H37 CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT O42 2 C43 HO42 CONECT C43 4 C37 O42 C49 H43 CONECT O44 1 C49 CONECT N45 3 C46 C49 HN45 CONECT C46 4 N45 C47 C48 H46 CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C46 C47 H48 H48A CONECT C49 3 C43 O44 N45 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HN45 1 N45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 END HET NNA 112 HETSYN NNA Narlaprevir HETNAM NNA (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohe HETNAM 2 NNA xyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyc HETNAM 3 NNA lopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethy HETNAM 4 NNA l-3-azabicyclo[3.1.0]hexane-2-carboxamide FORMUL NNA C36 H63 N5 O7 S1 RESIDUE NNB 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 BR2 C16 CONECT BR2 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 N2 CONECT N2 3 C12 C11 H2 CONECT C11 3 N2 S1 O3 CONECT S1 1 C11 CONECT O3 2 C11 C10 CONECT C10 4 O3 C9 H101 H102 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT N1 3 C9 C8 C7 CONECT C8 3 N1 O2 C2 CONECT O2 1 C8 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 N1 C1 O1 CONECT O1 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NNB 37 HETNAM NNB O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4- HETNAM 2 NNB bromophenyl)thiocarbamate FORMUL NNB C17 H13 Br1 N2 O3 S1 RESIDUE NNC 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 N2 CONECT N2 3 C12 C11 H2 CONECT C11 3 N2 S1 O3 CONECT S1 1 C11 CONECT O3 2 C11 C10 CONECT C10 4 O3 C9 H101 H102 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT N1 3 C9 C7 C8 CONECT C7 3 N1 O1 C1 CONECT O1 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C8 CONECT C8 3 N1 C2 O2 CONECT O2 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NNC 37 HETNAM NNC O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4- HETNAM 2 NNC chlorophenyl)thiocarbamate FORMUL NNC C17 H13 Cl1 N2 O3 S1 RESIDUE NND 51 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N1 H5 CONECT C4 4 C5 O4 C31 H4 CONECT O4 2 C4 HA CONECT O3 2 C31 H3 CONECT C2 4 O2 C1 C31 H2 CONECT O2 2 C2 HB CONECT N1 3 C5 C8 C1 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C7 4 C8 C9 H7C1 H7C2 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C9 4 C7 C10 H9C1 H9C2 CONECT C10 4 C9 C14 H101 H102 CONECT C14 4 C10 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C16 4 C11 H161 H162 H163 CONECT C11 4 C12 C16 H111 H112 CONECT C31 4 C4 O3 C2 H31 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H31 1 C31 CONECT H3 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NND 51 HETSYN NND N-NONYL-DEOXYNOJIRIMYCIN HETNAM NND (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5 HETNAM 2 NND -TRIOL FORMUL NND C15 H31 N1 O4 RESIDUE NNF 38 CONECT CAA 4 CAO HAA HAAA HAAB CONECT OAB 1 CAS CONECT FAC 1 CAP CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAO CAS HAH CONECT CAI 4 CAK NAT HAI HAIA CONECT CAJ 4 CAL NAT HAJ HAJA CONECT CAK 4 CAI NAU HAK HAKA CONECT CAL 4 CAJ NAU HAL HALA CONECT NAM 2 CAO CAR CONECT NAN 3 CAR CAS HNAN CONECT CAO 3 CAA CAH NAM CONECT CAP 3 FAC CAD CAE CONECT CAQ 3 CAF CAG NAT CONECT CAR 3 NAM NAN NAU CONECT CAS 3 OAB CAH NAN CONECT NAT 3 CAI CAJ CAQ CONECT NAU 3 CAK CAL CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN END HET NNF 38 HETNAM NNF 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin- HETNAM 2 NNF 4(3H)-one FORMUL NNF C15 H17 F1 N4 O1 RESIDUE NNG 37 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT P7 4 C8 N2 O71 O72 CONECT C8 4 P7 H81 H82 H83 CONECT N2 3 C2 P7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 P7 CONECT O72 2 P7 HO72 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HO72 1 O72 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET NNG 37 HETSYN NNG N-ACETYLPHOSPHONOAMIDATE-D-GLUCOSAMINE-6-PHOSPHATE HETNAM NNG 2-DEOXY-2-{[(S)-HYDROXY(METHYL)PHOSPHORYL]AMINO}-6-O-PH HETNAM 2 NNG OSPHONO-ALPHA-D-GLUCOPYRANOSE FORMUL NNG C7 H17 N1 O10 P2 RESIDUE NNH 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB ND HG2 HG3 CONECT ND 3 CG CE HD CONECT CE 3 ND NH1 NH2 CONECT NH1 3 CE OH1 HH1 CONECT NH2 2 CE HH2 CONECT OH1 2 NH1 HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 ND CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 OH1 CONECT HXT 1 OXT END HET NNH 24 HETNAM NNH NOR-N-OMEGA-HYDROXY-L-ARGININE FORMUL NNH C5 H12 N4 O3 RESIDUE NNI 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 I15 C16 CONECT I15 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 N2 CONECT N2 3 C12 C11 H2 CONECT C11 3 N2 S1 O3 CONECT S1 1 C11 CONECT O3 2 C11 C10 CONECT C10 4 O3 C9 H101 H102 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT N1 3 C9 C8 C7 CONECT C8 3 N1 O2 C2 CONECT O2 1 C8 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 N1 C1 O1 CONECT O1 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NNI 37 HETNAM NNI O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4- HETNAM 2 NNI iodophenyl)thiocarbamate FORMUL NNI C17 H13 I1 N2 O3 S1 RESIDUE NNJ 20 CONECT C12 4 C13 N26 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N27 H17 CONECT C18 4 N27 H18 H18A H18B CONECT C19 3 C20 N27 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N26 3 C12 HN26 HN2A CONECT N27 3 C17 C18 C19 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN26 1 N26 CONECT HN2A 1 N26 END HET NNJ 20 HETNAM NNJ 3-(aminomethyl)-1-methylpyridinium FORMUL NNJ C7 H11 N2 1+ RESIDUE NNK 20 CONECT N16 3 C17 HN16 HN1A CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C27 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N24 C27 H26 CONECT C27 3 C18 C26 H27 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET NNK 20 HETNAM NNK 4-(aminomethyl)-1-methylpyridinium FORMUL NNK C7 H11 N2 1+ RESIDUE NNL 34 CONECT CAA 4 CAP HAA HAAA HAAB CONECT CL 1 CAO CONECT CAC 3 CAE CAO HAC CONECT CAD 3 CAF CAO HAD CONECT CAE 3 CAC CAQ HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 NAK NAT HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 4 CAJ NAN HAI HAIA CONECT CAJ 4 CAI CAQ HAJ HAJA CONECT NAK 2 CAG NAL CONECT NAL 2 NAK CAS CONECT NAM 2 CAP NAT CONECT NAN 3 CAI CAR HNAN CONECT CAO 3 CL CAC CAD CONECT CAP 3 CAA CAH NAM CONECT CAQ 3 CAE CAF CAJ CONECT CAR 3 CAH NAN CAS CONECT CAS 3 NAL CAR NAT CONECT NAT 3 CAG NAM CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAN 1 NAN END HET NNL 34 HETNAM NNL N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3 HETNAM 2 NNL -b]pyridazin-8-amine FORMUL NNL C14 H14 Cl1 N5 RESIDUE NNN 52 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C12 H15 H15A CONECT C12 4 C15 C13 N2 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT N2 3 C12 C2 HN2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N5 N6 CONECT N5 3 C6 N7 C4 CONECT N7 2 N5 C8 CONECT C8 3 N7 C9' H8 CONECT C9' 3 C8 C9 C4 CONECT C9 4 C9' C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C4 3 N5 C9' N3 CONECT N3 2 C2 C4 CONECT N6 3 C6 CA' HN6 CONECT CA' 4 N6 C1' HA' HA'A CONECT C1' 3 CA' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN6 1 N6 CONECT HA' 1 CA' CONECT HA'A 1 CA' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET NNN 52 HETNAM NNN (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5- HETNAM 2 NNN a][1,3,5]triazin-2-yl]amino}butan-1-ol FORMUL NNN C19 H26 N6 O1 RESIDUE NNO 16 CONECT N1 3 C2 C6 O3 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O4 CONECT C7 3 C3 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT O4 2 C6 HO4 CONECT O3 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET NNO 16 HETNAM NNO 6-HYDROXYISONICOTINIC ACID N-OXIDE FORMUL NNO C6 H5 N1 O4 RESIDUE NNQ 45 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH CAJ H6 H7 CONECT CAJ 4 CAI CAK H8 H9 CONECT CAK 4 CAJ CAL H10 H11 CONECT CAL 4 CAK CAM H12 H13 CONECT CAM 4 CAL CAN H14 H15 CONECT CAN 4 CAM CAO H16 H17 CONECT CAO 4 CAN CAQ H18 H19 CONECT CAQ 3 CAO CAG NAP CONECT CAG 3 CAQ CAR H20 CONECT CAR 3 CAG OAB CAT CONECT OAB 1 CAR CONECT CAT 3 CAR CAF CAS CONECT CAF 3 CAT CAD H21 CONECT CAD 3 CAF CAC H22 CONECT CAC 3 CAD CAE H23 CONECT CAE 3 CAC CAS H24 CONECT CAS 3 CAT CAE NAP CONECT NAP 3 CAQ CAS H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAG CONECT H21 1 CAF CONECT H22 1 CAD CONECT H23 1 CAC CONECT H24 1 CAE CONECT H25 1 NAP END HET NNQ 45 HETNAM NNQ 2-nonylquinolin-4(1H)-one FORMUL NNQ C18 H25 N1 O1 RESIDUE NNR 33 CONECT O2R 2 C2R HO2R CONECT C2R 4 O2R C3R C1R H2R CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R HO3R CONECT C4R 4 C3R C5R O4R H4R CONECT C5R 4 C4R O5R H5R1 H5R2 CONECT O5R 2 C5R HO5R CONECT O4R 2 C4R C1R CONECT C1R 4 C2R O4R N1 H1R CONECT N1 3 C1R C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C7 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT HO2R 1 O2R CONECT H2R 1 C2R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HO5R 1 O5R CONECT H1R 1 C1R CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NNR 33 HETSYN NNR 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium HETNAM NNR Nicotinamide riboside FORMUL NNR C11 H15 N2 O5 1+ RESIDUE NNS 20 CONECT C 4 C7 H11 H12 H13 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O C5 CONECT O 2 C4 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 C7 H1 CONECT C7 3 C N O1 CONECT O1 1 C7 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 N END HET NNS 20 HETSYN NNS PARACETAMOL HETNAM NNS 4-ACETYL-AMINOPHENOL FORMUL NNS C8 H9 N1 O2 RESIDUE NNT 20 CONECT C12 4 C13 N24 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N25 H17 CONECT C18 4 N25 H18 H18A H18B CONECT C19 3 C20 N25 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 CL28 CONECT N24 3 C12 HN24 HN2A CONECT N25 3 C17 C18 C19 CONECT CL28 1 C21 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET NNT 20 HETNAM NNT 3-(aminomethyl)-4-chloro-1-methylpyridinium FORMUL NNT C7 H10 Cl1 N2 1+ RESIDUE NNU 16 CONECT N16 3 C17 HN16 HN1A CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C25 CL27 CONECT CL27 1 C26 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET NNU 16 HETNAM NNU 1-(4-chloropyridin-3-yl)methanamine FORMUL NNU C6 H7 Cl1 N2 RESIDUE NNV 34 CONECT C01 3 C02 C16 H011 CONECT C02 4 C01 C03 H022 H021 CONECT C03 4 C02 C04 C18 H031 CONECT C04 3 C03 N05 C15 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 C10 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 4 C08 C11 H092 H091 CONECT C10 4 C06 C11 N17 H101 CONECT C11 4 C09 C10 C12 H111 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H1 CONECT C15 3 C04 C16 N17 CONECT C16 3 C01 C15 H161 CONECT N17 3 C10 C15 H171 CONECT C18 3 C03 O19 O20 CONECT O19 2 C18 H2 CONECT O20 1 C18 CONECT H011 1 C01 CONECT H022 1 C02 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H1 1 O14 CONECT H161 1 C16 CONECT H171 1 N17 CONECT H2 1 O19 END HET NNV 34 HETNAM NNV (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarbo HETNAM 2 NNV xylic acid FORMUL NNV C14 H14 N2 O4 RESIDUE NNW 16 CONECT C15 4 C16 N23 H15 H15A CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N24 H18 CONECT C19 3 C20 N24 H19 CONECT C20 3 C16 C19 H20 CONECT N23 3 C15 HN23 HN2A CONECT N24 2 C18 C19 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET NNW 16 HETNAM NNW 1-(pyridin-4-yl)methanamine FORMUL NNW C6 H8 N2 RESIDUE NNX 20 CONECT CL2 1 C23 CONECT N18 3 C19 HN18 HN1A CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 C25 C27 CONECT C22 3 C20 C23 H22 CONECT C23 3 CL2 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 N21 C24 H25 CONECT C27 4 N21 H27 H27A H27B CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET NNX 20 HETNAM NNX 2-(aminomethyl)-4-chloro-1-methylpyridinium FORMUL NNX C7 H10 Cl1 N2 1+ RESIDUE NNY 16 CONECT C12 4 C13 N23 H12 H12A CONECT C13 3 C12 C20 N24 CONECT C17 3 C18 N24 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL27 CONECT C20 3 C13 C19 H20 CONECT N23 3 C12 HN23 HN2A CONECT N24 2 C13 C17 CONECT CL27 1 C19 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET NNY 16 HETNAM NNY 1-(4-chloropyridin-2-yl)methanamine FORMUL NNY C6 H7 Cl1 N2 RESIDUE NNZ 20 CONECT N16 3 C17 HN16 HN1A CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 N26 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 3 C18 C25 C27 CONECT C27 4 N26 H27 H27A H27B CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET NNZ 20 HETNAM NNZ 2-(aminomethyl)-1-methylpyridinium FORMUL NNZ C7 H11 N2 1+ RESIDUE NO 2 CONECT N 1 O CONECT O 1 N END HET NO 2 HETSYN NO Nitrogen monoxide HETNAM NO NITRIC OXIDE FORMUL NO N1 O1 RESIDUE NO1 26 CONECT C 3 O OXT CD1 CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CG HB1C HB2C HB3C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 C CG NE1 CONECT NE1 3 CD1 CE2 HE1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 NE1 CD2 CZ2 CONECT CE3 3 CD2 CZ3 CF CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CF 4 CE3 OH HF1C HF2C CONECT OH 2 CF HH CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HF1C 1 CF CONECT HF2C 1 CF CONECT HH2 1 CH2 CONECT HH 1 OH CONECT HXT 1 OXT END HET NO1 26 HETNAM NO1 4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid FORMUL NO1 C11 H11 N1 O3 RESIDUE NO2 3 CONECT N 2 O1 O2 CONECT O1 1 N CONECT O2 1 N END HET NO2 3 HETNAM NO2 NITRITE ION FORMUL NO2 N1 O2 1- RESIDUE NO3 4 CONECT N 3 O1 O2 O3 CONECT O1 1 N CONECT O2 1 N CONECT O3 1 N END HET NO3 4 HETNAM NO3 NITRATE ION FORMUL NO3 N1 O3 1- RESIDUE NOA 25 CONECT C 3 CA O OXT CONECT CA 4 C O1 HA1 HA2 CONECT C1 3 C2 C1A O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A H8 CONECT C1A 3 C1 C4A C8 CONECT O 1 C CONECT OXT 2 C HXT CONECT O1 2 CA C1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HXT 1 OXT END HET NOA 25 HETNAM NOA NAPHTHYLOXYACETIC ACID FORMUL NOA C12 H10 O3 RESIDUE NOB 11 CONECT B1 3 OB1 OB2 OB3 CONECT B2 3 OB2 OB4 OB5 CONECT OB1 2 B1 HOB1 CONECT OB2 2 B1 B2 CONECT OB3 2 B1 HOB3 CONECT OB4 2 B2 HOB4 CONECT OB5 2 B2 LI CONECT LI 1 OB5 CONECT HOB1 1 OB1 CONECT HOB3 1 OB3 CONECT HOB4 1 OB4 END HET NOB 11 HETNAM NOB (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium FORMUL NOB B2 H3 Li1 O5 RESIDUE NOC 34 CONECT C6' 4 O6' C4' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C5' 4 C4' C1' H5'1 H5'2 CONECT C4' 4 C6' C5' C3' HC4' CONECT C3' 4 C4' O3' C2' HC3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' HC2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C5' C2' N9 HC1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC1' 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 END HET NOC 34 HETSYN NOC NEPLANOCIN HETNAM NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2 HETNAM 2 NOC -DIOL FORMUL NOC C11 H15 N5 O3 RESIDUE NOD 75 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C53 HN3' CONECT O16 2 C63 H16 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN3' 1 N3' CONECT H16 1 O16 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 END HET NOD 75 HETNAM NOD N-ETHYLHYDROXY-DOXORUBICIN FORMUL NOD C29 H33 N1 O12 RESIDUE NOE 9 CONECT C1 4 C2 N HC11 HC12 CONECT C2 4 C1 HC21 HC22 HC23 CONECT N 2 C1 O1 CONECT O1 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 END HET NOE 9 HETNAM NOE NITROSOETHANE FORMUL NOE C2 H5 N1 O1 RESIDUE NOG 51 CONECT C1 4 C2 C10 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 H10C CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 2 C17 C21 CONECT C21 2 C20 H21C CONECT O3 1 C3 CONECT O17 2 C17 H17O CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21C 1 C21 CONECT H17O 1 O17 END HET NOG 51 HETSYN NOG NORGESTREL HETNAM NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN- HETNAM 2 NOG 3-ONE FORMUL NOG C21 H28 O2 RESIDUE NOH 35 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 O4 H1 CONECT O4 2 N4 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N1 H4 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H5 CONECT C2' 4 C1' C3' H6 H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 2 P H13 CONECT OP2 1 P CONECT OP3 2 P H14 CONECT H1 1 N4 CONECT H2 1 O4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' xxCONECT H13 1 OP1 xxCONECT H14 1 OP3 END HET NOH 35 HETNAM NOH 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL NOH C9 H14 N3 O8 P1 RESIDUE NOJ 24 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET NOJ 24 HETSYN NOJ MORANOLINE HETNAM NOJ 1-DEOXYNOJIRIMYCIN FORMUL NOJ C6 H13 N1 O4 RESIDUE NOK 30 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C7 3 C8 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C2 H2 CONECT C2 4 N2 C1 C3 HA CONECT C1 4 C2 N5 H1C1 H1C2 CONECT N5 3 C1 C5 H5 CONECT C5 4 N5 C6 C4 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HD CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H5 1 N5 CONECT HB 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HC 1 O4 CONECT HD 1 O3 END HET NOK 30 HETNAM NOK 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN FORMUL NOK C8 H16 N2 O4 RESIDUE NOL 93 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 4 C2 O15 H131 H132 CONECT O15 2 C13 C17 CONECT C17 3 O15 N19 O89 CONECT N19 3 C17 C21 HN19 CONECT C21 4 N19 C23 C75 H21 CONECT C23 3 C21 N25 O73 CONECT N25 3 C23 C27 HN25 CONECT C27 4 N25 C29 C58 H27 CONECT C29 3 C27 N31 O56 CONECT N31 3 C29 C33 HN31 CONECT C33 4 N31 C35 C41 H33 CONECT C35 4 C33 O39 H351 H352 CONECT O39 2 C35 HO39 CONECT C41 4 C33 C43 H411 H412 CONECT C43 4 C41 C45 C51 H43 CONECT C45 4 C43 C47 H451 H452 CONECT C47 4 C45 N49 H471 H472 CONECT N49 3 C47 C51 HN49 CONECT C51 3 C43 N49 O54 CONECT O54 1 C51 CONECT O56 1 C29 CONECT C58 4 C27 C60 H581 H582 CONECT C60 4 C58 C62 C66 H60 CONECT C62 4 C60 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C60 C65 H661 H662 CONECT O73 1 C23 CONECT C75 4 C21 C77 O79 H75 CONECT C77 4 C75 H771 H772 H773 CONECT O79 2 C75 C81 CONECT C81 4 O79 C83 C85 C87 CONECT C83 4 C81 H831 H832 H833 CONECT C85 4 C81 H851 H852 H853 CONECT C87 4 C81 H871 H872 H873 CONECT O89 1 C17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO39 1 O39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN49 1 N49 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H75 1 C75 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H853 1 C85 CONECT H871 1 C87 CONECT H872 1 C87 CONECT H873 1 C87 END HET NOL 93 HETNAM NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYC HETNAM 2 NOL LOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL HETNAM 3 NOL ]METHYL}ETHYL]-L-ALANINAMIDE FORMUL NOL C32 H50 N4 O7 RESIDUE NOM 34 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O2 CONECT C6 3 C1 C5 HC6 CONECT C10 3 C3 C9 O4 CONECT C9 3 C10 C8 C13 CONECT C8 3 C9 C7 C11 CONECT C7 3 C4 C8 O3 CONECT O3 1 C7 CONECT O4 1 C10 CONECT O2 2 C5 HO2 CONECT C13 4 C9 C14 O6 HC13 CONECT C14 4 C13 O1 C15 HC14 CONECT O1 2 C14 C11 CONECT C11 4 C8 O1 C12 HC11 CONECT C12 4 C11 H121 H122 H123 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O5 O6 CONECT O5 1 C16 CONECT O6 2 C13 C16 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 END HET NOM 34 HETSYN NOM NANAOMYCIN D HETNAM NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCL HETNAM 2 NOM OPENTA[A]ANTHRACENE-2,6,11-TRIONE FORMUL NOM C16 H12 O6 RESIDUE NON 32 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O1 1 C1 CONECT O2 2 C1 CM CONECT CM 4 O2 HM1 HM2 HM3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET NON 32 HETNAM NON METHYL NONANOATE (ESTER) FORMUL NON C10 H20 O2 RESIDUE NOO 40 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET NOO 40 HETNAM NOO N-(3-oxocyclohex-1-en-1-yl)octanamide FORMUL NOO C14 H23 N1 O2 RESIDUE NOP 27 CONECT N1 3 O1 C2 C6 CONECT O1 1 N1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET NOP 27 HETNAM NOP PYRIDOXAL-5'-PHOSPHATE-N-OXIDE FORMUL NOP C8 H10 N1 O7 P1 RESIDUE NOQ 50 CONECT C2 3 C3 C6 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 S8 CONECT O1 2 C3 C44 CONECT C11 4 N10 C20 H111 H112 CONECT N10 3 C11 C18 HN10 CONECT C18 3 N10 O19 C12 CONECT O19 1 C18 CONECT C12 4 C18 C16 C13 H12 CONECT C16 4 C12 C17 H161 H162 CONECT C17 4 C16 C15 H171 H172 CONECT C15 4 C17 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C12 C14 C30 H13 CONECT C30 4 C13 S8 H301 H302 CONECT S8 4 C7 C30 O9 O41 CONECT O9 1 S8 CONECT O41 1 S8 CONECT C44 4 O1 H441 H442 H443 CONECT C20 4 C11 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET NOQ 50 HETNAM NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL] HETNAM 2 NOQ METHYL}CYCLOHEXANECARBOXAMIDE FORMUL NOQ C17 H26 N2 O4 S1 RESIDUE NOR 42 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HZ1 HZ2 CONECT CH 4 CA OH C HC CONECT OH 2 CH HH CONECT C 3 CH O1 O2 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 CM1 CM2 HM CONECT CM1 4 CM HM11 HM12 HM13 CONECT CM2 4 CM HM21 HM22 HM23 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM 1 CM CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET NOR 42 HETNAM NOR CYCLOHEXYL-NORSTATINE FORMUL NOR C13 H25 N1 O3 RESIDUE NOS 31 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET NOS 31 HETNAM NOS INOSINE FORMUL NOS C10 H12 N4 O5 RESIDUE NOT 24 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT CB 4 CA CG HB HBA CONECT CG 4 CB C1 HG HGA CONECT C1 4 CG C2 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT OXT 1 C CONECT N1 2 C2 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 END HET NOT 24 HETSYN NOT AZIDONORLEUCINE HETNAM NOT 6-azido-L-norleucine FORMUL NOT C6 H12 N4 O2 RESIDUE NOV 80 CONECT C1 4 O1 H11A H12 H13 CONECT O1 2 C1 C27 CONECT N1 3 C12 HN11 HN12 CONECT C12 3 N1 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C28 CONECT C27 4 O1 C28 C31 H27 CONECT C28 4 O5 C27 C29 H28 CONECT C29 4 C28 O6 C30 H29 CONECT O6 2 C29 HO6 CONECT C30 4 C29 O7 O8 H30 CONECT O7 2 C30 C31 CONECT C31 4 C27 O7 C23 C26 CONECT C23 4 C31 H231 H232 H233 CONECT C26 4 C31 H261 H262 H263 CONECT O8 2 C30 C3 CONECT C3 3 O8 C4 C11 CONECT C4 3 C3 C2 C5 CONECT C2 4 C4 H21A H22 H23 CONECT C5 3 C4 C9 O10 CONECT C9 3 C5 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT O10 2 C5 C6 CONECT C6 3 O10 O11 C7 CONECT O11 1 C6 CONECT C7 3 C6 C8 N2 CONECT C8 3 C9 C7 O9 CONECT O9 2 C8 HO9 CONECT N2 3 C7 C13 HN2 CONECT C13 3 N2 O2 C14 CONECT O2 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O3 C18 CONECT O3 2 C17 HO3 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C16 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C25 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO6 1 O6 CONECT H30 1 C30 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET NOV 80 HETSYN NOV 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido] HETSYN 2 NOV -8-methylcoumarin-7-yl 3-O-carbamoyl-5,5-di-C-methyl-al HETSYN 3 NOV pha-l-lyxofuranoside HETNAM NOV NOVOBIOCIN FORMUL NOV C31 H36 N2 O11 RESIDUE NOW 57 CONECT O18 1 C17 CONECT C17 3 O18 C19 N16 CONECT C19 3 C17 N23 C20 CONECT N23 3 C19 C24 N22 CONECT C24 4 N23 H24 H24A H24B CONECT N22 2 N23 C21 CONECT C21 3 N22 C25 C20 CONECT C25 4 C21 C28 C27 C26 CONECT C28 4 C25 H28 H28A H28B CONECT C27 4 C25 H27 H27A H27B CONECT C26 4 C25 H26 H26A H26B CONECT C20 3 C19 C21 H20 CONECT N16 3 C17 C9 HN16 CONECT C9 4 N16 C10 C8 H9 CONECT C10 3 C9 N12 O11 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 HN15 CONECT O11 1 C10 CONECT C8 4 C9 C5 H8 H8A CONECT C5 3 C8 C3 C6 CONECT C3 3 C5 C1 H3 CONECT C1 3 C3 C2 H1 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C7 C2 CONECT C7 4 C4 H7 H7A H7B CONECT C2 3 C1 C4 H2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H20 1 C20 CONECT HN16 1 N16 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 END HET NOW 57 HETNAM NOW Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl HETNAM 2 NOW ]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide FORMUL NOW C21 H29 N5 O2 RESIDUE NOX 50 CONECT N1 4 C2 C6 O7 C8 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT O7 1 N1 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 C17 HN6 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO3 1 O23 END HET NOX 50 HETNAM NOX N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE FORMUL NOX C18 H26 N2 O4 RESIDUE NOY 24 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N O2 H12 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 H22 CONECT O6 2 C6 H6C3 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 O6 CONECT H12 1 C2 CONECT H22 1 O2 END HET NOY 24 HETNAM NOY (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL FORMUL NOY C6 H13 N1 O4 RESIDUE NOZ 24 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N O2 H8 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O2 2 C2 H2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H2 1 O2 CONECT H8 1 C2 END HET NOZ 24 HETNAM NOZ (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol FORMUL NOZ C6 H13 N1 O4 RESIDUE NP 40 CONECT C1' 3 C2' C6' C1 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4' CONECT C5' 3 C4' N5' C6' CONECT N5' 3 C5' ON1 ON2 CONECT ON1 1 N5' CONECT ON2 1 N5' CONECT C6' 3 C1' C5' H6' CONECT C1 4 C1' C2 H11 H12 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO4' 1 O4' CONECT H6' 1 C6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 END HET NP 40 HETNAM NP 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID FORMUL NP C14 H18 N2 O6 RESIDUE NP1 30 CONECT NZ 3 CA HNZ1 HNZ2 CONECT CA 4 NZ CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB NE HG1 HG2 CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD NO2 CR2 CONECT NO2 3 CE2 OC1 OC2 CONECT OC1 1 NO2 CONECT OC2 1 NO2 CONECT CR1 3 CE1 CZ HR1 CONECT CR2 3 CE2 CZ HR2 CONECT CZ 3 CR1 CR2 CM CONECT CM 4 CZ HM1 HM2 HM3 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET NP1 30 HETNAM NP1 N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE FORMUL NP1 C10 H15 N3 O2 RESIDUE NP2 27 CONECT NZ 3 CA HNZ1 HNZ2 CONECT CA 4 NZ CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB NE HG1 HG2 CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD NO2 CR2 CONECT NO2 3 CE2 OC1 OC2 CONECT OC1 1 NO2 CONECT OC2 1 NO2 CONECT CR1 3 CE1 CZ HR1 CONECT CR2 3 CE2 CZ HR2 CONECT CZ 3 CR1 CR2 HZ CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HZ 1 CZ END HET NP2 27 HETNAM NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE FORMUL NP2 C9 H13 N3 O2 RESIDUE NP3 33 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 C4 H5 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C3 ON1 ON2 CONECT ON1 1 N3 CONECT ON2 1 N3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET NP3 33 HETNAM NP3 1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPH HETNAM 2 NP3 ATE FORMUL NP3 C9 H13 N2 O8 P1 RESIDUE NP4 39 CONECT C1 3 C2 O10 O1 CONECT C2 3 C1 C3 C7 CONECT O10 2 C1 C16 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O10 C15 H161 H162 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT HA 1 O4 END HET NP4 39 HETNAM NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN HETNAM 2 NP4 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP4 C16 H17 Cl1 O5 RESIDUE NP5 39 CONECT C1 3 O10 C2 O1 CONECT O10 2 C1 C16 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O10 C15 H161 H162 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT HA 1 O4 END HET NP5 39 HETNAM NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN HETNAM 2 NP5 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP5 C16 H17 Cl1 O5 RESIDUE NP6 50 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 C3 H11C H12C CONECT C3 4 C1 C4 H31C H32C CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 C5 H1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 H2 CONECT C7 4 C6 O3 C8 H7 CONECT O3 2 C7 H3 CONECT C8 4 C7 C9 O5 H8 CONECT C9 4 C8 O4 H91C H92C CONECT O4 2 C9 H4 CONECT O5 2 C8 C10 CONECT C10 3 C5 O5 N2 CONECT N2 2 C10 O6 CONECT O6 2 N2 C11 CONECT C11 3 O6 O7 N3 CONECT O7 1 C11 CONECT N3 3 C11 C12 HA CONECT C12 3 N3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O2 CONECT H7 1 C7 CONECT H3 1 O3 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 O4 CONECT HA 1 N3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET NP6 50 HETNAM NP6 [[(3R,4R,5S,6R)-3-(BUTANOYLAMINO)-4,5-DIHYDROXY-6-(HYDR HETNAM 2 NP6 OXYMETHYL)OXAN-2-YLIDENE]AMINO] N-PHENYLCARBAMATE FORMUL NP6 C17 H23 N3 O7 RESIDUE NP7 45 CONECT CAA 4 NAX HAA HAAA HAAB CONECT OAB 1 CAR CONECT OAC 1 NAZ CONECT OAD 1 NAZ CONECT CLAE 1 CAS CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAL 3 CAT CAU HAL CONECT CAM 4 CAO NAX HAM HAMA CONECT CAN 4 CAP NAX HAN HANA CONECT CAO 4 CAM NAY HAO HAOA CONECT CAP 4 CAN NAY HAP HAPA CONECT NAQ 3 CAR CAU HNAQ CONECT CAR 3 OAB NAQ CAV CONECT CAS 3CLAE CAH CAV CONECT CAT 3 CAJ CAL NAZ CONECT CAU 3 CAL NAQ CAW CONECT CAV 3 CAI CAR CAS CONECT CAW 3 CAK CAU NAY CONECT NAX 3 CAA CAM CAN CONECT NAY 3 CAO CAP CAW CONECT NAZ 3 OAC OAD CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ END HET NP7 45 HETNAM NP7 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]be HETNAM 2 NP7 nzamide FORMUL NP7 C18 H19 Cl1 N4 O3 RESIDUE NPA 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O4 O5 CONECT N1 3 C3 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C4 HO3 CONECT O4 1 C8 CONECT O5 2 C8 HO5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET NPA 21 HETNAM NPA 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID FORMUL NPA C8 H7 N1 O5 RESIDUE NPB 18 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 NT CP4 CONECT NT 3 CP3 O1 O2 CONECT O1 1 NT CONECT O2 1 NT CONECT CP4 3 CP3 CP5 HC41 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC41 1 CP4 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET NPB 18 HETNAM NPB 3-NITROPHENYLBORONIC ACID FORMUL NPB C6 H6 B1 N1 O4 RESIDUE NPC 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O15 O16 CONECT O15 1 C15 CONECT O16 1 C15 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NPC 39 HETNAM NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID HETNAM 2 NPC ANION FORMUL NPC C14 H17 N2 O6 1- RESIDUE NPD 29 CONECT CN 4 CA HCN1 HCN2 HCN3 CONECT CA 4 CN CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ1 HE11 CONECT CZ1 3 CE1 CE2 HZ11 CONECT CE2 3 CZ1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ21 CONECT CH2 3 CZ2 CZ3 HH21 CONECT CZ3 3 CH2 CE3 HZ31 CONECT CE3 3 CZ3 CD2 HE31 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O HC CONECT O 1 C CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HZ11 1 CZ1 CONECT HZ21 1 CZ2 CONECT HH21 1 CH2 CONECT HZ31 1 CZ3 CONECT HE31 1 CE3 CONECT HC 1 C END HET NPD 29 HETNAM NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE FORMUL NPD C14 H14 O1 RESIDUE NPE 33 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1N O2N CONECT O1N 1 N1 CONECT O2N 1 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3P CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3P 2 C4 P CONECT P 4 O3P O1P O2P C7 CONECT O1P 1 P CONECT O2P 1 P CONECT C7 4 P C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO2 1 O2 END HET NPE 33 HETNAM NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID FORMUL NPE C11 H13 N1 O7 P1 1- RESIDUE NPF 35 CONECT C1 3 C2 C6 O1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 O6A O6B CONECT O6A 1 N6 CONECT O6B 1 N6 CONECT O1' 2 C1 C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET NPF 35 HETNAM NPF ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE FORMUL NPF C12 H15 N1 O7 RESIDUE NPG 31 CONECT O61 1 C6 CONECT O62 2 C6 H62 CONECT C6 3 O61 O62 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT O31 1 C3 CONECT C3 3 C4 O31 N1 CONECT N1 3 C3 C1 HN1 CONECT O11 1 C2 CONECT O12 2 C2 H12 CONECT C2 3 O11 O12 C1 CONECT C1 4 N1 C2 CG H1 CONECT CG 3 C1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H62 1 O62 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H12 1 O12 CONECT H1 1 C1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET NPG 31 HETNAM NPG N-SUCCINYL PHENYLGLYCINE FORMUL NPG C12 H13 N1 O5 RESIDUE NPH 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ NZ CONECT OZ 1 CE CONECT NZ 3 CE C6 HZ CONECT C6 3 NZ C5 C6A CONECT C5 3 C6 C4A H5 CONECT C6A 3 C6 C10 C7 CONECT C4A 3 C5 C4 C1A CONECT C10 3 C6A C1A N10 CONECT C7 3 C6A C8 H7 CONECT C4 3 C4A C3 H4 CONECT C1A 3 C4A C10 N1 CONECT N10 2 C10 C9 CONECT C8 3 C7 C9 H8 CONECT C3 3 C4 C2 H3 CONECT N1 2 C1A C2 CONECT C9 3 N10 C8 H9 CONECT C2 3 C3 N1 HC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ 1 NZ CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HC2 1 C2 CONECT HXT 1 OXT END HET NPH 41 HETNAM NPH CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE FORMUL NPH C17 H16 N4 O3 S1 RESIDUE NPI 25 CONECT CA 4 CB C N HA CONECT CB 4 CA C4 H31 H32 CONECT C4 4 CB C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT HA 1 CA CONECT H31 1 CB CONECT H32 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O72 END HET NPI 25 HETSYN NPI L-2-AMINOPIMELIC ACID HETNAM NPI (2S)-2-aminoheptanedioic acid FORMUL NPI C7 H13 N1 O4 RESIDUE NPJ 57 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C4B CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C4C CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 3 C2C C6C N1C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 O1B C3C C5C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT N1C 3 C1C O2C O3C CONECT O2C 1 N1C CONECT O3C 1 N1C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET NPJ 57 HETSYN NPJ P-NITROPHENYL MALTOSIDE HETNAM NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACT HETNAM 2 NPJ OPYRANOSIDE FORMUL NPJ C18 H25 N1 O13 RESIDUE NPK 56 CONECT N1 3 C3 C5 C30 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 HN2 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO12 CONECT C30 3 N1 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 C33 CONECT C33 4 O32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 3 C33 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O44 CONECT C38 3 C37 C39 O46 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 N40 CONECT N40 3 C40 O54 O55 CONECT O44 2 C37 C45 CONECT C45 4 O44 O46 H45 H45A CONECT O46 2 C38 C45 CONECT O54 1 N40 CONECT O55 1 N40 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H45 1 C45 CONECT H45A 1 C45 END HET NPK 56 HETNAM NPK 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-y HETNAM 2 NPK l)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imida HETNAM 3 NPK zol-4-yl]pentanoic acid FORMUL NPK C20 H23 N3 O9 S1 RESIDUE NPL 33 CONECT N1 3 C1 C2 C6 CONECT C1 4 N1 H11 H12 H13 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H21 H22 H23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4 H41 H42 CONECT N4 3 C4A HN41 HN42 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H51 H52 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2A CONECT H22 1 C2A CONECT H23 1 C2A CONECT HO3 1 O3 CONECT H41 1 C4A CONECT H42 1 C4A CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5A CONECT H52 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H6 1 C6 END HET NPL 33 HETNAM NPL N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE FORMUL NPL C9 H16 N2 O5 P1 1+ RESIDUE NPM 49 CONECT N11 2 C1A C1E CONECT N12 2 C1F C1G CONECT N13 2 C1Q C1T CONECT N14 2 C1U C1Y CONECT C1A 3 N11 C1B H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D H1C CONECT C1D 3 C1C C1E H1D CONECT C1E 3 N11 C1D C1F CONECT C1F 3 N12 C1E H1F CONECT C1G 3 N12 C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K C1M CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1G C1K H1L CONECT C1M 4 C1J C1N H1M1 H1M2 CONECT C1N 3 C1M C1O C1S CONECT C1O 3 C1N C1P H1O CONECT C1P 3 C1O C1Q H1P CONECT C1Q 3 N13 C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1N C1R H1S CONECT C1T 3 N13 C1U H1T CONECT C1U 3 N14 C1T C1V CONECT C1V 3 C1U C1W H1V CONECT C1W 3 C1V C1X H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 N14 C1X H1Y CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1O 1 C1O CONECT H1P 1 C1P CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H1T 1 C1T CONECT H1V 1 C1V CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y END HET NPM 49 HETSYN NPM 1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCARBOXALDIMINE)METHANE HETNAM NPM N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2 HETNAM 2 NPM -YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE FORMUL NPM C25 H20 N4 RESIDUE NPN 12 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NPN 12 HETNAM NPN N-PROPYL ISOCYANIDE FORMUL NPN C4 H7 N1 RESIDUE NPO 15 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 OH CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OH 2 C4 HO CONECT N1 3 C1 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 OH END HET NPO 15 HETNAM NPO P-NITROPHENOL FORMUL NPO C6 H5 N1 O3 RESIDUE NPP 55 CONECT N1 3 O1 C2 C6 CONECT O1 1 N1 CONECT C2 4 N1 CM1 CM2 C3 CONECT CM1 4 C2 HM11 HM12 HM13 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N2 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 CM3 CM4 CONECT CM3 4 C6 HM31 HM32 HM33 CONECT CM4 4 C6 HM41 HM42 HM43 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 N3 C9 CONECT N3 3 C8 O2 O3 CONECT O2 1 N3 CONECT O3 1 N3 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 C11 CONECT N4 3 C10 O4 O5 CONECT O4 1 N4 CONECT O5 1 N4 CONECT C11 3 C10 C12 N5 CONECT C12 3 C7 C11 H12 CONECT N5 3 C11 C13 HN5 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 N6 H141 H142 CONECT N6 3 C14 HN61 HN62 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NPP 55 HETNAM NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1 HETNAM 2 NPP -OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE FORMUL NPP C17 H27 N6 O5 1- RESIDUE NPR 31 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 N7 C11 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C13 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 H10 CONECT C11 3 C6 N10 N12 CONECT N12 3 C2 C11 H12 CONECT C13 4 C8 O14 C15 H13 CONECT O14 2 C13 H14 CONECT C15 4 C13 O16 C17 H15 CONECT O16 2 C15 H16 CONECT C17 4 C15 O18 H171 H172 CONECT O18 2 C17 H18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 END HET NPR 31 HETSYN NPR 7,8-DIHYDRONEOPTERIN HETNAM NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PT HETNAM 2 NPR ERIDINONE FORMUL NPR C9 H13 N5 O4 RESIDUE NPS 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 C3 H2 CONECT C14 4 C8 C10 C15 H14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C14 C7 C11 CONECT C10 4 C14 H101 H102 H103 CONECT C13 3 C5 C11 H13 CONECT C11 3 C8 C13 H11 CONECT C12 4 O2 H121 H122 H123 CONECT O 2 C15 H CONECT OXT 1 C15 CONECT C15 3 C14 O OXT CONECT H 1 O CONECT H14 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET NPS 31 HETSYN NPS NAPROXEN HETNAM NPS (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid FORMUL NPS C14 H14 O3 RESIDUE NPT 19 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 4 C2 H51 H52 H53 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NPT 19 HETNAM NPT NEOPENTYLAMINE FORMUL NPT C5 H13 N1 RESIDUE NPU 24 CONECT O1 2 CB2 HO1 CONECT C2 4 CA2 H2 H2A H2B CONECT N2 3 CA2 HN2 HN2A CONECT CA2 4 C2 N2 CB2 HA2 CONECT CB2 4 O1 CA2 CG2 HB2 CONECT CD3 3 CE3 CG2 HD3 CONECT CD4 3 CE4 CG2 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CG2 3 CB2 CD3 CD4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 END HET NPU 24 HETNAM NPU (1R,2R)-2-amino-1-phenylpropan-1-ol FORMUL NPU C9 H13 N1 O1 RESIDUE NPV 41 CONECT C4 3 C5 C9 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 N19 CONECT C15 3 C14 N16 H15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C3 3 C4 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT C8 3 C7 C9 H8 CONECT N19 2 C10 C18 CONECT C14 3 C15 C13 H14 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 C18 CONECT C18 3 N19 C17 C20 CONECT C20 3 C18 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 N26 CONECT N26 3 C24 O27 O28 CONECT O27 1 N26 CONECT O28 1 N26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET NPV 41 HETNAM NPV 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid FORMUL NPV C21 H13 N3 O4 RESIDUE NPW 81 CONECT P 4 O1 O2 O3 O2A CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT PA 4 O5E OA1 OA2 OA3 CONECT PB 4 O5B OA3 OB1 OB2 CONECT C1A 4 C2A O4D N9A H1A CONECT C1B 4 N1C C2B O4B H1B CONECT N1C 3 C1B C2C C6C CONECT N1D 2 C2D C6D CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 P C2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 3 N1C C3C H2C CONECT C2D 3 N1D N3D H2D CONECT C3A 4 C2A O3A C4E H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 3 C2C C4C C7C CONECT N3D 2 C2D C4D CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4C 4 C3C C5C H4C H4CA CONECT C4D 3 N3D C5A N9A CONECT O4D 2 C1A C4E CONECT C4E 4 C3A O4D C5E H4E CONECT C5A 3 C4D C6D N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PB C5B CONECT C5C 4 C4C C6C H5C H5CA CONECT C5E 4 C4E O5E H5E H5EA CONECT O5E 2 PA C5E CONECT C6C 4 N1C C5C O6C H6C CONECT O6C 2 C6C HO6C CONECT C6D 3 N1D C5A N6D CONECT N6D 3 C6D HN6D HN6A CONECT N7A 2 C5A C8A CONECT C7C 3 C3C N7C O7C CONECT N7C 3 C7C HN7C HN7A CONECT O7C 1 C7C CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C1A C4D C8A CONECT OA1 2 PA HOA1 CONECT OA2 1 PA CONECT OA3 2 PA PB CONECT OB1 1 PB CONECT OB2 2 PB HOB2 xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H4CA 1 C4C CONECT H4E 1 C4E CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5E 1 C5E CONECT H5EA 1 C5E CONECT H6C 1 C6C CONECT HO6C 1 O6C CONECT HN6D 1 N6D CONECT HN6A 1 N6D CONECT HN7C 1 N7C CONECT HN7A 1 N7C CONECT H8A 1 C8A xxCONECT HOA1 1 OA1 xxCONECT HOB2 1 OB2 END HET NPW 81 HETNAM NPW BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE D HETNAM 2 NPW INUCLEOTIDE PHOSPHATE FORMUL NPW C21 H32 N7 O18 P3 RESIDUE NPX 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C13 3 C5 C11 H13 CONECT C11 3 C8 C13 H11 CONECT C12 4 O2 H121 H122 H123 CONECT O 2 C15 H CONECT OXT 1 C15 CONECT C15 3 C9 O OXT CONECT H2 1 C2 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H 1 O END HET NPX 31 HETSYN NPX (R)-Naproxen HETNAM NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid FORMUL NPX C14 H14 O3 RESIDUE NPY 18 CONECT C1 3 C2 C8A H11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NPY 18 HETNAM NPY NAPHTHALENE FORMUL NPY C10 H8 RESIDUE NPZ 34 CONECT C6 3 NAF C5 N1 CONECT NAF 3 C6 H1AF H2AF CONECT C5 3 C6 C4 CAO CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAT CONECT NAT 3 C4 CAU NAP CONECT CAU 4 NAT H1AU H2AU H3AU CONECT NAP 2 NAT CAO CONECT CAO 3 C5 NAP CAG CONECT CAG 3 CAO CAH CAA CONECT CAH 3 CAG CAI HAH CONECT CAA 3 CAG CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAI CAD CONECT CAI 3 CAH CAC CAJ CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAK HAE CONECT CAK 3 CAE CAJ HAK CONECT CAJ 3 CAI CAK HAJ CONECT H1AF 1 NAF CONECT H2AF 1 NAF CONECT H2 1 C2 CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H3AU 1 CAU CONECT HAH 1 CAH CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET NPZ 34 HETNAM NPZ 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin- HETNAM 2 NPZ 4-amine FORMUL NPZ C16 H13 N5 RESIDUE NQ 19 CONECT OAB 1 CAK CONECT CAK 3 OAB CAM CAI CONECT CAM 3 CAK CAG CAL CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAM CAF CAJ CONECT CAJ 3 CAL OAA CAH CONECT OAA 1 CAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH OAC CONECT OAC 2 CAI HAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAC 1 OAC END HET NQ 19 HETSYN NQ 2-HYDROXY-1,4-NAPHTHOQUINONE HETNAM NQ 2-HYDROXYNAPHTHOQUINONE FORMUL NQ C10 H6 O3 RESIDUE NQB 58 CONECT C1 4 C2 N5 H11C H12C CONECT C2 4 C1 N3 H21C H22C CONECT C8 4 N3 H81C H82C H83C CONECT C9 3 C10 C25 H9 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C19 3 C15 O24 N32 CONECT C20 4 C21 C22 N32 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT N29 3 C30 C13 C28 CONECT C30 3 N29 C25 O29 CONECT N3 3 C2 C8 C4 CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 N5 H51C H52C CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C23 C13 CONECT C23 4 C18 H231 H232 H233 CONECT O24 1 C19 CONECT C13 3 C14 N29 C18 CONECT C25 3 C9 C30 C26 CONECT C26 3 C12 C25 N27 CONECT N27 2 C26 C28 CONECT C28 3 N29 N27 H28 CONECT N5 3 C1 C10 C5 CONECT O29 1 C30 CONECT N32 3 C19 C20 H32 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H32 1 N32 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H28 1 C28 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET NQB 58 HETNAM NQB N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4- HETNAM 2 NQB OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE FORMUL NQB C24 H27 N5 O2 RESIDUE NQG 83 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA OBE HAS1 HAS2 CONECT OBE 2 CAS CBL CONECT CBL 3 OBE OAK CBT CONECT OAK 1 CBL CONECT CBT 4 CBL CBS HBT1 HBT2 CONECT CBS 4 CBT OAL CBK HBS CONECT OAL 2 CBS HOAL CONECT CBK 3 CBS OAJ N CONECT OAJ 1 CBK CONECT N 3 CBK CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAT HB1 HB2 CONECT CAT 4 CB CAM HAT1 HAT2 CONECT CAM 2 CAT NAC CONECT NAC 1 CAM CONECT C 3 CA O NBA CONECT O 1 C CONECT NBA 3 C CBQ HNBA CONECT CBQ 4 NBA CAX CBJ HBQ CONECT CAX 4 CBQ CAU HAX1 HAX2 CONECT CAU 4 CAX CAV HAU1 HAU2 CONECT CAV 4 CAU NAZ HAV1 HAV2 CONECT NAZ 3 CAV CBG HNAZ CONECT CBG 3 NAZ NAE NAD CONECT NAE 3 CBG HAE1 HAE2 CONECT NAD 2 CBG HNAD CONECT CBJ 3 CBQ OAI NBB CONECT OAI 1 CBJ CONECT NBB 3 CBJ CBR HNBB CONECT CBR 4 NBB CBH CAY HBR CONECT CBH 3 CBR OAG NAF CONECT OAG 1 CBH CONECT NAF 3 CBH HAF1 HAF2 CONECT CAY 4 CBR CBM HAY1 HAY2 CONECT CBM 3 CAY CBO CAR CONECT CBO 3 CBM CAQ CBN CONECT CAQ 3 CBO CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBN HAP CONECT CBN 3 CBO CAP NBD CONECT NBD 3 CBN CAR HNBD CONECT CAR 3 CBM NBD HAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBS 1 CBS CONECT HOAL 1 OAL CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HNBA 1 NBA CONECT HBQ 1 CBQ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HNAZ 1 NAZ CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HNAD 1 NAD CONECT HNBB 1 NBB CONECT HBR 1 CBR CONECT HAF1 1 NAF CONECT HAF2 1 NAF CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HNBD 1 NBD CONECT HAR 1 CAR END HET NQG 83 HETNAM NQG 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL] HETNAM 2 NQG -L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE FORMUL NQG C28 H39 N9 O7 RESIDUE NQI 83 CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAS 4 CAB OBD HAS1 HAS2 CONECT OBD 2 CAS CBK CONECT CBK 3 OBD OAK CBS CONECT OAK 1 CBK CONECT CBS 4 CBK CBR HBS1 HBS2 CONECT CBR 4 CBS OAL CBJ HBR CONECT OAL 2 CBR HOAL CONECT CBJ 3 CBR OAJ N CONECT OAJ 1 CBJ CONECT N 3 CBJ CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAM HB1 HB2 CONECT CAM 3 CB CAA HAM CONECT CAA 3 CAM HAA1 HAA2 CONECT C 3 CA O NAZ CONECT O 1 C CONECT NAZ 3 C CBP HNAZ CONECT CBP 4 NAZ CAW CBI HBP CONECT CAW 4 CBP CAT HAW1 HAW2 CONECT CAT 4 CAW CAU HAT1 HAT2 CONECT CAU 4 CAT NAY HAU1 HAU2 CONECT NAY 3 CAU CBF HNAY CONECT CBF 3 NAY NAE NAD CONECT NAE 2 CBF HNAE CONECT NAD 3 CBF HAD1 HAD2 CONECT CBI 3 CBP OAI NBB CONECT OAI 1 CBI CONECT NBB 3 CBI CBQ HNBB CONECT CBQ 4 NBB CBG CAX HBQ CONECT CBG 3 CBQ OAG NAF CONECT OAG 1 CBG CONECT NAF 3 CBG HAF1 HAF2 CONECT CAX 4 CBQ CBL HAX1 HAX2 CONECT CBL 3 CAX CBN CAR CONECT CBN 3 CBL CAQ CBM CONECT CAQ 3 CBN CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBM HAP CONECT CBM 3 CBN CAP NBC CONECT NBC 3 CBM CAR HNBC CONECT CAR 3 CBL NBC HAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR 1 CBR CONECT HOAL 1 OAL CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HNAZ 1 NAZ CONECT HBP 1 CBP CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HNAY 1 NAY CONECT HNAE 1 NAE CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HNBB 1 NBB CONECT HBQ 1 CBQ CONECT HAF1 1 NAF CONECT HAF2 1 NAF CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HNBC 1 NBC CONECT HAR 1 CAR END HET NQI 83 HETNAM NQI N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AM HETNAM 2 NQI INO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE FORMUL NQI C28 H40 N8 O7 RESIDUE NR2 39 CONECT S1 4 N24 O23 O22 C2 CONECT N24 3 S1 H241 H242 CONECT O23 1 S1 CONECT O22 1 S1 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N8 C4 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O13 N10 CONECT O13 1 C9 CONECT N10 3 C9 S11 H10 CONECT S11 4 N10 O15 O14 C12 CONECT O15 1 S11 CONECT O14 1 S11 CONECT C12 3 S11 C20 C16 CONECT C20 3 C12 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C17 3 C18 C16 H17 CONECT C16 3 C12 C17 H16 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 END HET NR2 39 HETNAM NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBE HETNAM 2 NR2 NZENESULFONAMIDE FORMUL NR2 C14 H15 N3 O5 S2 RESIDUE NR3 50 CONECT OAA 2 CAL HOAA CONECT OAB 2 CAM HOAB CONECT OAC 2 CAQ HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS HOAE CONECT OAF 2 CAT HOAF CONECT OAG 2 CAU HOAG CONECT OAH 2 CAV HOAH CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT OAK 1 SAZ CONECT CAL 4 OAA CAQ HAL HALA CONECT CAM 4 OAB CAW HAM HAMA CONECT CAN 4 CAR SAY HAN HANA CONECT CAO 4 CAS SAY HAO HAOA CONECT OAP 2 CAX SAZ CONECT CAQ 4 OAC CAL CAT HAQ CONECT CAR 4 OAD CAN CAU HAR CONECT CAS 4 OAE CAO CAX HAS CONECT CAT 4 OAF CAQ CAV HAT CONECT CAU 4 OAG CAR CAW HAU CONECT CAV 4 OAH CAT CAX HAV CONECT CAW 4 CAM CAU SAY HAW CONECT CAX 4 OAP CAS CAV HAX CONECT SAY 3 CAN CAO CAW CONECT SAZ 4 OAI OAJ OAK OAP CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET NR3 50 HETNAM NR3 (1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy HETNAM 2 NR3 droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl} HETNAM 3 NR3 -2,3,4,5-tetrahydroxypentyl sulfate FORMUL NR3 C12 H24 O12 S2 RESIDUE NR4 50 CONECT OAA 2 CAL HOAA CONECT OAB 2 CAM HOAB CONECT OAC 2 CAQ HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS HOAE CONECT OAF 2 CAT HOAF CONECT OAG 2 CAU HOAG CONECT OAH 2 CAV HOAH CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT OAK 1 SAZ CONECT CAL 4 OAA CAQ HAL HALA CONECT CAM 4 OAB CAW HAM HAMA CONECT CAN 4 CAR SAY HAN HANA CONECT CAO 4 CAS SAY HAO HAOA CONECT OAP 2 CAX SAZ CONECT CAQ 4 OAC CAL CAT HAQ CONECT CAR 4 OAD CAN CAU HAR CONECT CAS 4 OAE CAO CAX HAS CONECT CAT 4 OAF CAQ CAV HAT CONECT CAU 4 OAG CAR CAW HAU CONECT CAV 4 OAH CAT CAX HAV CONECT CAW 4 CAM CAU SAY HAW CONECT CAX 4 OAP CAS CAV HAX CONECT SAY 3 CAN CAO CAW CONECT SAZ 4 OAI OAJ OAK OAP CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET NR4 50 HETNAM NR4 (1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy HETNAM 2 NR4 droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl} HETNAM 3 NR4 -2,3,4,5-tetrahydroxypentyl sulfate FORMUL NR4 C12 H24 O12 S2 RESIDUE NR9 37 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC CAK CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF NAG CONECT CAF 3 CAC CAE CAI CONECT NAG 2 CAE CAH CONECT CAH 3 NAG CAJ HAH CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAH CAI HAJ CONECT CAK 3 CAB CAL HAK CONECT CAL 3 CAK CAM SAP CONECT CAM 3 CAL NAN OAQ CONECT NAN 2 CAM CAO CONECT CAO 3 NAN SAP NAR CONECT SAP 2 CAL CAO CONECT OAQ 1 CAM CONECT NAR 3 CAO CAS HNAR CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 3 CAS SAU CAX CONECT SAU 2 CAT CAV CONECT CAV 3 SAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAT CAW HAX CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAR 1 NAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET NR9 37 HETNAM NR9 (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth HETNAM 2 NR9 yl)amino]-1,3-thiazol-4(5H)-one FORMUL NR9 C18 H13 N3 O1 S2 RESIDUE NRA 27 CONECT C10 3 C09 C11 H10 CONECT C13 3 C15 C11 O14 CONECT C15 3 C13 C16 H15 CONECT O01 2 C02 HO01 CONECT C02 3 O01 C03 C19 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 O05 C06 CONECT O05 2 C04 HO05 CONECT C06 3 C04 C07 C18 CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 C16 CONECT C11 3 C10 C13 O12 CONECT O12 2 C11 HO12 CONECT O14 2 C13 HO14 CONECT C16 3 C15 C09 O17 CONECT O17 2 C16 C18 CONECT C18 3 C06 O17 C19 CONECT C19 3 C02 C18 H19 CONECT H10 1 C10 CONECT H15 1 C15 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT HO05 1 O05 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H19 1 C19 END HET NRA 27 HETSYN NRA 1,3,6,7-tetrahydroxy-9H-xanthen-9-one HETNAM NRA norathyriol FORMUL NRA C13 H8 O6 RESIDUE NRB 83 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O1 C27 H3 CONECT O1 2 C3 C4 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 O4 C19 H10 CONECT O4 2 C10 C11 CONECT C11 4 O4 O5 C18 H11 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 N1 C18 H15 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 C11 C15 O6 H18 CONECT O6 2 C18 H6 CONECT C19 4 C10 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 O7 C25 CONECT O7 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 4 C3 C26 C28 H27 CONECT C28 4 C27 H281 H282 H283 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H6 1 O6 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET NRB 83 HETNAM NRB NARBOMYCIN FORMUL NRB C28 H47 N1 O7 RESIDUE NRG 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ N1 HNH1 CONECT NH2 2 CZ HNH2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT N1 3 NH1 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HOA2 1 OA2 END HET NRG 28 HETSYN NRG NNA HETNAM NRG N-OMEGA-NITRO-L-ARGININE FORMUL NRG C6 H13 N5 O4 RESIDUE NRH 21 CONECT C5 3 C6 C4 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H3 CONECT C4 3 C5 C9 C3 CONECT C9 3 C4 C10 C8 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C3 3 C2 C4 N7 CONECT N7 3 C3 C8 H6 CONECT C8 3 C9 N7 C13 CONECT C13 3 C8 C12 H7 CONECT C12 3 C11 C13 H8 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C13 CONECT H8 1 C12 END HET NRH 21 HETSYN NRH 9H-beta-carboline HETNAM NRH Norharmane FORMUL NRH C11 H8 N2 RESIDUE NRI 24 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C2' 4 C3' N1' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' N1' H6' H6'' CONECT N1' 3 C2' C6' HN1' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H6'' 1 C6' CONECT HN1' 1 N1' CONECT HO3' 1 O3' END HET NRI 24 HETNAM NRI PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) HETNAM 2 NRI ESTER FORMUL NRI C5 H12 N1 O5 P1 RESIDUE NRM 32 CONECT C1 3 C7 C8 C10 CONECT N1 3 C5 C11 HN1 CONECT S1 2 N6 C11 CONECT C2 3 C3 N3 H2 CONECT N2 2 C6 C9 CONECT C3 3 C2 N7 H3 CONECT N3 3 C2 C6 C7 CONECT N4 3 N5 C10 HN4 CONECT C5 3 N1 C6 N7 CONECT N5 2 N4 C8 CONECT C6 3 N2 N3 C5 CONECT N6 2 S1 C14 CONECT C7 3 C1 N3 C9 CONECT N7 2 C3 C5 CONECT C8 3 C1 N5 H8 CONECT C9 3 N2 C7 H9 CONECT C10 3 C1 N4 H10 CONECT C11 3 N1 S1 C12 CONECT C12 3 C11 C14 H12 CONECT C13 4 C14 H13 H13A H13B CONECT C14 3 N6 C12 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN4 1 N4 END HET NRM 32 HETNAM NRM N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[ HETNAM 2 NRM 1,2-a]pyrazin-8-amine FORMUL NRM C13 H11 N7 S1 RESIDUE NRO 37 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C8 N5 CONECT C8 3 C4 C10 H8 CONECT C10 3 C8 O11 C12 CONECT C14 3 C15 O11 C13 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C20 H16 CONECT C17 3 C15 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C16 C19 C21 CONECT C21 3 C20 O22 O23 CONECT N5 3 C4 O6 O7 CONECT O6 1 N5 CONECT O7 1 N5 CONECT O11 2 C10 C14 CONECT C12 3 C10 C13 H12 CONECT C13 3 C14 C12 H13 CONECT C18 3 C17 C19 H18 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HO23 1 O23 END HET NRO 37 HETNAM NRO 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid FORMUL NRO C16 H15 N1 O5 RESIDUE NRP 43 CONECT C 3 O OXT CA3 CONECT N 2 CA1 HN CONECT O 1 C CONECT C1 3 N2 N3 CA1 CONECT C2 3 O2 N3 CA2 CONECT N2 2 C1 CA2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT OXT 2 C HXT CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA1 3 N C1 CB1 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CD3 4 CG1 HD3 HD3A HD3B CONECT CD4 4 CG1 HD4 HD4A HD4B CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG1 4 CB1 CD3 CD4 HG1 CONECT CG2 3 CB2 CD1 CD2 CONECT HN 1 N CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HD4B 1 CD4 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 CG1 END HET NRP 43 HETSYN NRP CHROMOPHORE (LEU-TYR-GLY) HETNAM NRP {4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutan HETNAM 2 NRP imidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL NRP C17 H19 N3 O4 RESIDUE NRQ 41 CONECT N1 2 CA1 H2 CONECT CE 4 SD HE1A HE2A HE3 CONECT SD 2 CE CG1 CONECT CG1 4 SD CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 3 N1 CB1 C1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT H2 1 N1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET NRQ 41 HETSYN NRQ CHROMOPHORE (MET-TYR-GLY) HETNAM NRQ {(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propani HETNAM 2 NRQ midoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL NRQ C16 H17 N3 O4 S1 RESIDUE NRT 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 O4' C2' C60 H4' CONECT O4' 2 C4' C14 CONECT C3' 4 C2' C14 H3'1 H3'2 CONECT C2' 4 C4' C3' H2'1 H2'2 CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT C14 4 O4' C3' H141 H142 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 END HET NRT 30 HETNAM NRT 6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-PURIN-2-AMINE FORMUL NRT C10 H13 N5 O2 RESIDUE NRU 25 CONECT N1 4 RU HN11 HN1 HN12 CONECT N4 4 RU HN4 HN41 HN42 CONECT N5 4 RU HN5 HN51 HN52 CONECT N2 4 RU HN2 HN21 HN22 CONECT N3 4 RU HN3 HN31 HN32 CONECT N6 4 RU HN6 HN61 HN62 CONECT HN11 1 N1 CONECT HN1 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN2 1 N2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN6 1 N6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NRU 25 HETSYN NRU HEXAAMINORUTHENIUM HETNAM NRU RUTHENIUM (III) HEXAAMINE ION FORMUL NRU H18 N6 Ru1 3+ RESIDUE NS1 100 CONECT C1 4 CM1 CM2 C2 H1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 CM3 CM4 CONECT CM3 4 C36 HM31 HM32 HM33 CONECT CM4 4 C36 HM41 HM42 HM43 CONECT H1 1 C1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET NS1 100 HETNAM NS1 15-trans-1,2-dihydroneurosporene FORMUL NS1 C40 H60 RESIDUE NS3 56 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 C6 H1 CONECT C6 4 C1 N2 N1 H6 CONECT N2 3 C6 C8 HN2 CONECT N1 3 C6 S1 HN1 CONECT S1 4 N1 O1 O2 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C7 3 S1 C9 C8 CONECT C9 3 C7 C10 H9 CONECT C8 3 N2 C7 C12 CONECT C12 3 C8 C11 H12 CONECT C11 3 C12 C13 C10 CONECT C13 4 C11 H13 H13A H13B CONECT C10 3 C9 C11 S2 CONECT S2 4 C10 O3 O4 N3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 C14 C17 CONECT C14 4 N3 C15 H14 H14A CONECT C15 4 C14 N4 H15 H15A CONECT N4 3 C15 C18 C16 CONECT C18 4 N4 H18 H18A H18B CONECT C16 4 N4 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET NS3 56 HETNAM NS3 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl) HETNAM 2 NS3 sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dio HETNAM 3 NS3 xide FORMUL NS3 C18 H28 N4 O4 S2 RESIDUE NS4 39 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 S1 HN1 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C7 CONECT C2 3 C1 C3 O5 CONECT N2 3 O3 C4 O4 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 1 N2 CONECT C4 3 N2 C3 C5 CONECT O4 1 N2 CONECT C5 3 C4 C6 H5 CONECT O5 2 C2 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 S1 H7 H7A H7B CONECT C8 4 O5 C9 C13 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET NS4 39 HETNAM NS4 N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide FORMUL NS4 C13 H18 N2 O5 S1 RESIDUE NS5 100 CONECT C1 4 CM1 CM2 C2 H1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 CM3 CM4 CONECT CM3 4 C36 HM31 HM32 HM33 CONECT CM4 4 C36 HM41 HM42 HM43 CONECT H1 1 C1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET NS5 100 HETNAM NS5 15-cis-1,2-dihydroneurosporene FORMUL NS5 C40 H60 RESIDUE NS6 54 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 C6 H1 CONECT C6 4 C1 C9 N1 H6 CONECT C9 4 C6 C8 H9 H9A CONECT N1 3 C6 S1 HN1 CONECT S1 4 N1 O2 O1 C7 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C7 3 S1 C10 C8 CONECT C10 3 C7 C11 H10 CONECT C8 3 C9 C7 C13 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 S2 CONECT S2 4 C11 O3 O4 N2 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 C14 C17 CONECT C14 4 N2 C15 H14 H14A CONECT C15 4 C14 N3 H15 H15A CONECT N3 3 C15 C18 C16 CONECT C18 4 N3 H18 H18A H18B CONECT C16 4 N3 C17 H16 H16A CONECT C17 4 N2 C16 H17 H17A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET NS6 54 HETNAM NS6 (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl] HETNAM 2 NS6 -3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide FORMUL NS6 C18 H27 N3 O4 S2 RESIDUE NS7 57 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 C6 H1 CONECT C6 4 C1 C9 N1 H6 CONECT C9 4 C6 C8 H9 H9A CONECT N1 3 C6 S1 HN1 CONECT S1 4 N1 O1 O2 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C7 3 S1 C10 C8 CONECT C10 3 C7 C11 H10 CONECT C8 3 C9 C7 C13 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C14 C11 CONECT C14 4 C12 H14 H14A H14B CONECT C11 3 C10 C12 S2 CONECT S2 4 C11 O3 O4 N2 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 C15 C18 CONECT C15 4 N2 C16 H15 H15A CONECT C16 4 C15 N3 H16 H16A CONECT N3 3 C16 C19 C17 CONECT C19 4 N3 H19 H19A H19B CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 N2 C17 H18 H18A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET NS7 57 HETNAM NS7 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl) HETNAM 2 NS7 sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide FORMUL NS7 C19 H29 N3 O4 S2 RESIDUE NS9 55 CONECT N1 2 N2 C9 CONECT N2 3 N1 C3 C7 CONECT C3 3 N2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 N18 CONECT N6 2 C5 C7 CONECT C7 3 N2 N6 C8 CONECT C8 3 C7 C9 C26 CONECT C9 3 N1 C8 H9 CONECT N10 3 C3 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N18 3 C5 C19 HN18 CONECT C19 4 N18 C20 C23 H19 CONECT C20 4 C19 C21 O25 H20 CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C21 HO22 CONECT C23 4 C19 O24 H23 H23A CONECT O24 2 C23 HO24 CONECT O25 2 C20 HO25 CONECT C26 4 C8 C27 C28 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT H4 1 C4 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET NS9 55 HETNAM NS9 (2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1 HETNAM 2 NS9 ,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol FORMUL NS9 C20 H27 N5 O3 RESIDUE NSA 19 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C1 4 CL1 CL2 C2 H1 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT N1 3 C2 C3 HN1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 N1 C4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H4 1 C4 END HET NSA 19 HETNAM NSA 2,2-DICHLORO-N-PHENYL-ACETAMIDE FORMUL NSA C8 H7 Cl2 N1 O1 RESIDUE NSB 27 CONECT O50 2 S8 H50 CONECT S8 4 O50 O46 O48 C6 CONECT O46 1 S8 CONECT O48 1 S8 CONECT C6 4 S8 C4 H61 H62 CONECT C4 4 C6 C2 H41 H42 CONECT C2 4 C4 N1 H21 H22 CONECT N1 4 C2 C20 C18 C16 CONECT C20 4 N1 H201 H202 H203 CONECT C18 4 N1 H181 H182 H183 CONECT C16 4 N1 H161 H162 H163 CONECT H50 1 O50 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NSB 27 HETNAM NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM FORMUL NSB C6 H16 N1 O3 S1 1+ RESIDUE NSC 48 CONECT C12 3 C3 C11 H12 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 HN11 HN12 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C8 N5 CONECT C8 4 C6 H81 H82 H83 CONECT N5 2 C6 C4 CONECT C4 3 C3 N5 C9 CONECT C9 3 C4 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 N13 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 O28 N15 CONECT O28 1 C14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C27 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C24 C19 CONECT C24 3 C18 N25 C23 CONECT N25 3 C24 H251 H252 CONECT C23 3 C24 C21 H23 CONECT C21 3 C23 C20 N22 CONECT C20 4 C21 H201 H202 H203 CONECT N22 2 C21 C19 CONECT C19 3 C18 N22 C26 CONECT C26 3 C19 C27 H26 CONECT C27 3 C16 C26 H27 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H23 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 END HET NSC 48 HETNAM NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA FORMUL NSC C21 H20 N6 O1 RESIDUE NSD 26 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C3 C4 H7 CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N2 C5 H4 H17 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 H6 H6A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H17 1 C4 END HET NSD 26 HETNAM NSD N-(3-aminopropyl)propane-1,3-diamine FORMUL NSD C6 H17 N3 RESIDUE NSI 63 CONECT O52 1 S48 CONECT S48 4 O52 O50 C51 N17 CONECT O50 1 S48 CONECT C51 3 S48 C55 C54 CONECT C55 3 C51 C56 H55 CONECT C56 3 C55 C53 H56 CONECT C53 3 C56 C57 H53 CONECT C57 3 C53 C54 H57 CONECT C54 3 C51 C57 H54 CONECT N17 3 S48 C15 HN17 CONECT C15 3 N17 O16 C13 CONECT O16 1 C15 CONECT C13 3 C15 N10 C7 CONECT N10 3 C13 C12 C6 CONECT C12 4 N10 C34 H121 H122 CONECT C34 3 C12 C37 C36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C37 C35 H38 CONECT C36 3 C34 C39 H36 CONECT C39 3 C36 C43 C35 CONECT C43 4 C39 F47 F46 F45 CONECT F47 1 C43 CONECT F46 1 C43 CONECT F45 1 C43 CONECT C35 3 C38 C39 H35 CONECT C6 3 N10 C2 C3 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 H5 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C7 3 C13 C3 C14 CONECT C3 3 C6 C1 C7 CONECT C14 3 C7 C20 C19 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C18 H21 CONECT C19 3 C14 C22 H19 CONECT C22 3 C19 C18 H22 CONECT C18 3 C21 C22 O27 CONECT O27 2 C18 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H57 1 C57 CONECT H54 1 C54 CONECT HN17 1 N17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET NSI 63 HETNAM NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROM HETNAM 2 NSI ETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE FORMUL NSI C30 H23 F3 N2 O4 S1 RESIDUE NSK 35 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT O3 1 C4 CONECT C4 3 C3 O3 N1 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C7 H5 CONECT C6 3 C5 O4 O5 CONECT O4 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 C10 HN21 HN22 CONECT O5 2 C6 HO5 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5 1 O5 END HET NSK 35 HETSYN NSK N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE HETNAM NSK N-SUCCINYL LYSINE FORMUL NSK C10 H18 N2 O5 RESIDUE NSM 6 CONECT O1 1 N CONECT N 2 O1 C1 CONECT C1 4 N H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET NSM 6 HETNAM NSM NITROSOMETHANE FORMUL NSM C1 H3 N1 O1 RESIDUE NSN 25 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 O1 N3 CONECT O1 1 C3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O2 O3 CONECT O2 1 C6 CONECT O3 1 C6 CONECT C7 3 C4 N2 O4 CONECT N2 3 C7 HN21 HN22 CONECT O4 1 C7 CONECT N3 3 C3 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET NSN 25 HETNAM NSN N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE FORMUL NSN C7 H11 N3 O4 RESIDUE NSP 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CP HCA1 HCA2 CONECT CP 3 CA CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET NSP 20 HETNAM NSP 5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE FORMUL NSP C6 H10 N4 RESIDUE NSS 52 CONECT OAX 1 SBE CONECT SBE 4 OAX OAY NAT O5' CONECT OAY 1 SBE CONECT NAT 3 SBE C HAT CONECT C 3 NAT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT O5' 2 SBE C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HAT 1 NAT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET NSS 52 HETSYN NSS ASN-SA HETNAM NSS 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE FORMUL NSS C14 H21 N8 O8 S1 1+ RESIDUE NST 29 CONECT N1 3 C2 S13 HN1 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 N2 CONECT C7 3 C5 C6 H7 CONECT N2 3 C6 O1 O2 CONECT S13 4 N1 C15 O16 O17 CONECT C15 3 S13 C18 C19 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C18 3 C15 S20 C21 CONECT C19 3 C15 C22 H19 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 H22 CONECT O23 2 C21 H23 CONECT O24 1 C21 CONECT O1 1 N2 CONECT O2 1 N2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 O23 END HET NST 29 HETNAM NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACI HETNAM 2 NST D FORMUL NST C11 H8 N2 O6 S2 RESIDUE NSX 135 CONECT C1 4 C2 C7 H1 H1A CONECT C2 3 C1 O3 N16 CONECT O3 1 C2 CONECT C4 3 C5 C9 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C4 C11 C14 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C2 C17 HN16 CONECT C17 4 N16 C18 C20 H17 CONECT C18 3 C17 O19 N29 CONECT O19 1 C18 CONECT C20 4 C17 C69 H20 H20A CONECT C22 4 C23 C68 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C26 H24 CONECT C25 3 C23 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C26 C27 C62 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N36 2 C35 HN36 CONECT N37 3 C35 HN37 HN3A CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H44 H44A CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 O51 CONECT O51 2 C50 HO51 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT C62 3 C28 C63 C64 CONECT C63 3 C62 C65 H63 CONECT C64 3 C62 C66 H64 CONECT C65 3 C63 C67 H65 CONECT C66 3 C64 C67 H66 CONECT C67 3 C65 C66 H67 CONECT C68 3 C22 N72 O73 CONECT C69 4 C20 C70 H69 H69A CONECT C70 4 C69 C71 H70 H70A CONECT C71 4 C70 N72 H71 H71A CONECT N72 3 C68 C71 HN72 CONECT O73 1 C68 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT HN36 1 N36 CONECT HN37 1 N37 CONECT HN3A 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT HN60 1 N60 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT HN72 1 N72 CONECT H69A 1 C69 CONECT H70A 1 C70 END HET NSX 135 HETNAM NSX N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N- HETNAM 2 NSX (2-phenylethyl)-L-tyrosinamide FORMUL NSX C57 H64 N8 O6 RESIDUE NSY 134 CONECT C1 4 C2 C7 H1 H1A CONECT C2 3 C1 O3 N16 CONECT O3 1 C2 CONECT C4 3 C5 C9 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C4 C11 C14 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C2 C17 HN16 CONECT C17 4 N16 C18 C20 H17 CONECT C18 3 C17 O19 N29 CONECT O19 1 C18 CONECT C20 4 C17 C69 H20 H20A CONECT C22 4 C23 C68 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C26 H24 CONECT C25 3 C23 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C26 C27 C62 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N36 3 C35 HN36 HN3A CONECT N37 2 C35 HN37 CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H44 H44A CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 H50 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT C62 3 C28 C63 C64 CONECT C63 3 C62 C65 H63 CONECT C64 3 C62 C66 H64 CONECT C65 3 C63 C67 H65 CONECT C66 3 C64 C67 H66 CONECT C67 3 C65 C66 H67 CONECT C68 3 C22 N72 O73 CONECT C69 4 C20 C70 H69 H69A CONECT C70 4 C69 C71 H70 H70A CONECT C71 4 C70 N72 H71 H71A CONECT N72 3 C68 C71 HN72 CONECT O73 1 C68 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT HN37 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT HN60 1 N60 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT HN72 1 N72 CONECT H69A 1 C69 CONECT H70A 1 C70 END HET NSY 134 HETNAM NSY N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N- HETNAM 2 NSY (2-phenylethyl)-L-phenylalaninamide FORMUL NSY C57 H64 N8 O5 RESIDUE NSZ 102 CONECT C1 4 C2 C7 H11 H21 CONECT C2 3 C1 O3 N16 CONECT O3 1 C2 CONECT C4 3 C5 C9 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11A CONECT C12 3 C4 C11 C14 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C2 C17 HN16 CONECT C17 4 N16 C18 C20 H17 CONECT C18 3 C17 O19 N29 CONECT O19 1 C18 CONECT C20 4 C17 SG2 H120 H220 CONECT C22 4 SG2 H122 H222 H322 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H131 H231 CONECT C32 4 C31 C33 H132 H232 CONECT C33 4 C32 N34 H133 H233 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N36 3 C35 H136 H236 CONECT N37 2 C35 H137 CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H144 H244 CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 H50 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT SG2 2 C20 C22 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H132 1 C32 CONECT H232 1 C32 CONECT H133 1 C33 CONECT H233 1 C33 CONECT HN34 1 N34 CONECT H136 1 N36 CONECT H236 1 N36 CONECT H137 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H144 1 C44 CONECT H244 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT HN60 1 N60 CONECT H58A 1 C58 CONECT H59A 1 C59 END HET NSZ 102 HETNAM NSZ N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl- HETNAM 2 NSZ N-(2-phenylethyl)-L-phenylalaninamide FORMUL NSZ C41 H49 N7 O4 S1 RESIDUE NT 57 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C1 C2 HN3 CONECT C2 4 N3 C3 H21 H22 CONECT C3 3 C2 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C4 HN4 CONECT C4 3 N4 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N5 C9 CONECT N5 3 C6 C8 C7 CONECT C8 4 N5 H81 H82 H83 CONECT C7 3 C4 N5 H7 CONECT C9 3 C6 O2 N6 CONECT O2 1 C9 CONECT N6 3 C9 C10 HN6 CONECT C10 3 N6 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N7 C15 CONECT N7 3 C12 C14 C13 CONECT C14 4 N7 H141 H142 H143 CONECT C13 3 C10 N7 H13 CONECT C15 3 C12 O3 N8 CONECT O3 1 C15 CONECT N8 3 C15 C16 HN8 CONECT C16 4 N8 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 N9 N10 CONECT N9 2 C18 HN9 CONECT N10 3 C18 HN01 HN02 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H7 1 C7 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT HN8 1 N8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN9 1 N9 CONECT HN01 1 N10 CONECT HN02 1 N10 END HET NT 57 HETNAM NT NETROPSIN FORMUL NT C18 H26 N10 O3 RESIDUE NT1 213 CONECT C10 4 C11 C16 H101 H102 CONECT C11 4 C10 O12 C13 H11 CONECT O12 2 C11 C1C CONECT C13 4 C11 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT C16 4 C10 O17 C19 H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 4 C16 O1A C1C H19 CONECT O1A 2 C19 C1B CONECT C1B 4 O1A H1B1 H1B2 H1B3 CONECT C1C 4 O12 C19 O1D H1C CONECT O1D 2 C1C C20 CONECT C20 4 O1D C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 4 C21 O24 H231 H232 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A H2B1 H2B2 H2B3 CONECT C2C 4 O22 C29 O30 H2C CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT O30 2 C2C C32 CONECT C32 4 O30 C33 C3B H32 CONECT C33 4 C32 O34 C35 H33 CONECT O34 2 C33 C3H CONECT C35 4 C33 O36 H351 H352 CONECT O36 2 C35 S37 CONECT S37 4 O36 O38 O39 O3A CONECT O38 2 S37 H38 CONECT O39 1 S37 CONECT O3A 1 S37 CONECT C3B 4 C32 O3C C3E H3B CONECT O3C 2 C3B C3D CONECT C3D 4 O3C H3D1 H3D2 H3D3 CONECT C3E 4 C3B O3F C3H H3E CONECT O3F 2 C3E C3G CONECT C3G 4 O3F H3G1 H3G2 H3G3 CONECT C3H 4 O34 C3E O3I H3H CONECT O3I 2 C3H C40 CONECT C40 4 O3I C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4C CONECT C43 4 C41 O44 O45 H43 CONECT O44 2 C43 H44 CONECT O45 2 C43 H45 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 H481 H482 H483 CONECT C49 4 C46 O4A C4C H49 CONECT O4A 2 C49 C4B CONECT C4B 4 O4A H4B1 H4B2 H4B3 CONECT C4C 4 O42 C49 O4D H4C CONECT O4D 2 C4C C50 CONECT C50 4 O4D C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 2 S55 H56 CONECT O57 1 S55 CONECT O58 1 S55 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 S5B CONECT S5B 4 O5A O5C O5D O5E CONECT O5C 2 S5B H5C CONECT O5D 1 S5B CONECT O5E 1 S5B CONECT C5F 4 C59 O5G C5L H5F CONECT O5G 2 C5F S5H CONECT S5H 4 O5G O5I O5J O5K CONECT O5I 2 S5H H5I CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C60 CONECT C60 4 O5M C61 C66 H60 CONECT C61 4 C60 O62 C63 H61 CONECT O62 2 C61 C6C CONECT C63 4 C61 O64 O65 H63 CONECT O64 2 C63 H64 CONECT O65 2 C63 H65 CONECT C66 4 C60 O67 C69 H66 CONECT O67 2 C66 C68 CONECT C68 4 O67 H681 H682 H683 CONECT C69 4 C66 O6A C6C H69 CONECT O6A 2 C69 C6B CONECT C6B 4 O6A H6B1 H6B2 H6B3 CONECT C6C 4 O62 C69 O6D H6C CONECT O6D 2 C6C C70 CONECT C70 4 O6D C71 C79 H70 CONECT C71 4 C70 O72 C73 H71 CONECT O72 2 C71 C7I CONECT C73 4 C71 O74 H731 H732 CONECT O74 2 C73 S75 CONECT S75 4 O74 O76 O77 O78 CONECT O76 2 S75 H76 CONECT O77 1 S75 CONECT O78 1 S75 CONECT C79 4 C70 O7A C7C H79 CONECT O7A 2 C79 C7B CONECT C7B 4 O7A H7B1 H7B2 H7B3 CONECT C7C 4 C79 O7D C7I H7C CONECT O7D 2 C7C S7E CONECT S7E 4 O7D O7F O7G O7H CONECT O7F 2 S7E H7F CONECT O7G 1 S7E CONECT O7H 1 S7E CONECT C7I 4 O72 C7C H7I1 H7I2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1C 1 C1C CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C 1 C2C CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 O38 CONECT H3B 1 C3B CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3D3 1 C3D CONECT H3E 1 C3E CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3G3 1 C3G CONECT H3H 1 C3H CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 O44 CONECT H45 1 O45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H4C 1 C4C CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H56 1 O56 CONECT H59 1 C59 CONECT H5C 1 O5C CONECT H5F 1 C5F CONECT H5I 1 O5I CONECT H5L 1 C5L CONECT H60 1 C60 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H66 1 C66 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H69 1 C69 CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H6C 1 C6C CONECT H70 1 C70 CONECT H71 1 C71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H76 1 O76 CONECT H79 1 C79 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H7C 1 C7C CONECT H7F 1 O7F CONECT H7I1 1 C7I CONECT H7I2 1 C7I END HET NT1 213 HETNAM NT1 HEPARIN HEPTASACCHARIDE FORMUL NT1 C55 H98 O54 S6 RESIDUE NT2 40 CONECT S81 4 O82 O8Q O8R O8S CONECT O82 2 S81 C83 CONECT C83 4 O82 C84 C8C H83 CONECT C84 4 C83 O85 C86 H84 CONECT O85 2 C84 C8O CONECT C86 4 C84 O87 H861 H862 CONECT O87 2 C86 S88 CONECT C8C 4 C83 O8D C8I H8C CONECT O8D 2 C8C S8E CONECT C8I 4 C8C O8J C8O H8I CONECT O8J 2 C8I S8K CONECT C8O 4 O85 C8I O8P H8O CONECT O8P 2 C8O H8P CONECT S88 4 O87 O8A O8B O89 CONECT O8A 1 S88 CONECT O8B 1 S88 CONECT O89 2 S88 H89 CONECT O8Q 1 S81 CONECT O8R 1 S81 CONECT O8S 2 S81 H8S CONECT S8E 4 O8D O8F O8G O8H CONECT O8F 1 S8E CONECT O8G 1 S8E CONECT O8H 2 S8E H8H CONECT S8K 4 O8J O8L O8M O8N CONECT O8L 1 S8K CONECT O8M 1 S8K CONECT O8N 2 S8K H8N CONECT H83 1 C83 CONECT H84 1 C84 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H8C 1 C8C CONECT H8I 1 C8I CONECT H8O 1 C8O CONECT H8P 1 O8P CONECT H89 1 O89 CONECT H8S 1 O8S CONECT H8H 1 O8H CONECT H8N 1 O8N END HET NT2 40 HETNAM NT2 2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE FORMUL NT2 C6 H12 O18 S4 RESIDUE NTA 22 CONECT N1 3 C6 C10 C2 CONECT C6 4 N1 C7 H61 H62 CONECT C10 4 N1 C11 H101 H102 CONECT C2 4 N1 C3 H21 H22 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C3 3 C2 O4 O5 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT O4 2 C3 HO4 CONECT O5 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO8 1 O8 CONECT HO12 1 O12 CONECT HO4 1 O4 END HET NTA 22 HETNAM NTA NITRILOTRIACETIC ACID FORMUL NTA C6 H9 N1 O6 RESIDUE NTB 16 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NTB 16 HETNAM NTB TERTIARY-BUTYLAMINE FORMUL NTB C4 H11 N1 RESIDUE NTC 20 CONECT N1 3 O1 O2 C2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NTC 20 HETNAM NTC 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID FORMUL NTC C5 H7 N1 O7 RESIDUE NTD 33 CONECT O1 1 C5 CONECT C5 3 O1 C2 C6 CONECT C2 4 C5 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C1 H41 H42 CONECT C1 3 C4 O5 C6 CONECT O5 1 C1 CONECT C6 3 C5 C1 C7 CONECT C7 3 C6 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 F2 F3 F1 CONECT F2 1 C14 CONECT F3 1 C14 CONECT F1 1 C14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 N CONECT N 3 C9 ON2 ON1 CONECT ON2 1 N CONECT ON1 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 O7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 END HET NTD 33 HETNAM NTD 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE} HETNAM 2 NTD CYCLOHEXANE-1,3-DIONE FORMUL NTD C14 H10 F3 N1 O5 RESIDUE NTE 77 CONECT N 3 FE C1C C4C CONECT FE 4 N NA NB ND CONECT O1 1 NC CONECT O2 1 NC CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 O1 O2 CBB CONECT ND 3 FE C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA H1 CONECT C1B 3 NB C2B CHB CONECT C1C 3 N C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD H2 CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 N C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 NC CAB HBB CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT H1 1 O1A CONECT H2 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET NTE 77 HETSYN NTE Nitriheme HETNAM NTE [3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroe HETNAM 2 NTE thenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~ HETNAM 3 NTE 24~}dipropanoato(2-)]iron FORMUL NTE C34 H31 Fe1 N5 O6 RESIDUE NTF 30 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 F1 F2 F3 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET NTF 30 HETNAM NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE FORMUL NTF C8 H12 F3 N1 O6 RESIDUE NTH 57 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 H10 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 H181 H182 H183 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 H221 H222 CONECT C22 4 C20 C21 H211 H212 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H221 1 C21 CONECT H222 1 C21 CONECT H211 1 C22 CONECT H212 1 C22 CONECT H24 1 O24 END HET NTH 57 HETNAM NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,1 HETNAM 2 NTH 2,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANT HETNAM 3 NTH HREN-17-YL) ESTER FORMUL NTH C22 H30 O5 RESIDUE NTI 30 CONECT S 2 C7 C9 CONECT C1 3 C2 C3 C4 CONECT N1 3 C3 C7 HN1 CONECT O1 2 C2 C11 CONECT C2 3 C1 O1 C5 CONECT N2 2 C7 C10 CONECT O2 1 C3 CONECT C3 3 C1 N1 O2 CONECT N3 3 O4 O5 C9 CONECT O3 1 C11 CONECT C4 3 C1 C6 H4 CONECT O4 1 N3 CONECT C5 3 C2 C8 H5 CONECT O5 1 N3 CONECT C6 3 C4 C8 H6 CONECT C7 3 S N1 N2 CONECT C8 3 C5 C6 H8 CONECT C9 3 S N3 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 O1 O3 C12 CONECT C12 4 C11 H12 H12A H12B CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET NTI 30 HETNAM NTI 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate FORMUL NTI C12 H9 N3 O5 S1 RESIDUE NTJ 20 CONECT O1 1 P1 CONECT P1 4 O1 N1 O2 HP1 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 H2C1 H2C2 H2C3 CONECT C1 4 N1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT HP1 1 P1 END HET NTJ 20 HETNAM NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE FORMUL NTJ C4 H12 N1 O2 P1 RESIDUE NTM 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT C8 3 C3 O3 O4 CONECT O3 1 C8 CONECT O4 2 C8 HO4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET NTM 17 HETNAM NTM QUINOLINIC ACID FORMUL NTM C7 H5 N1 O4 RESIDUE NTN 16 CONECT NZ 3 CI1 HZ1 HZ2 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 2 CI1 H2 CONECT CI3 3 CI2 CI4 H3 CONECT CI4 3 CI3 NI2 H4 CONECT NI2 2 CI4 CI5 CONECT CI5 3 NI2 CI6 H5 CONECT CI6 3 CI2 CI5 H6 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H2 1 NI1 CONECT H3 1 CI3 CONECT H4 1 CI4 CONECT H5 1 CI5 CONECT H6 1 CI6 END HET NTN 16 HETNAM NTN ISONICOTINAMIDINE FORMUL NTN C6 H7 N3 RESIDUE NTO 144 CONECT O10 2 C12 HO10 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 H151 H152 CONECT O16 2 C15 S17 CONECT S17 4 O16 O18 O19 O1A CONECT O18 2 S17 HO18 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 O1C C1E H1B CONECT O1C 2 C1B HO1C CONECT C1E 4 C1B C1K N1F H1E CONECT S1G 4 O1H O1I O1J N1F CONECT O1H 1 S1G CONECT O1I 1 S1G CONECT O1J 2 S1G HO1J CONECT C1K 4 O14 C1E O1L H1K CONECT O1L 2 C1K C20 CONECT C20 4 O1L C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 HO27 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 HO2A CONECT C2C 4 O22 C29 O2D H2C CONECT O2D 2 C2C C30 CONECT C30 4 O2D C31 C39 H30 CONECT C31 4 C30 O32 C33 H31 CONECT O32 2 C31 C3L CONECT C33 4 C31 O34 H331 H332 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O37 O38 CONECT O36 1 S35 CONECT O37 2 S35 HO37 CONECT O38 1 S35 CONECT C39 4 C30 O3A C3F H39 CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3C O3D O3E CONECT O3C 2 S3B HO3C CONECT O3D 1 S3B CONECT O3E 1 S3B CONECT C3F 4 C39 C3L N3G H3F CONECT S3H 4 O3I O3J O3K N3G CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F O3M H3L CONECT O3M 2 C3L C40 CONECT C40 4 O3M C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4F CONECT C43 3 C41 O44 O45 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 HO47 CONECT C49 4 C46 O4A C4F H49 CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4C O4D O4E CONECT O4C 2 S4B HO4C CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 O4G H4F CONECT O4G 2 C4F C50 CONECT C50 4 O4G C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 1 S55 CONECT O57 2 S55 HO57 CONECT O58 1 S55 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 HO5A CONECT C5F 4 C59 C5L N5G H5F CONECT S5H 4 O5I O5J O5K N5G CONECT O5I 1 S5H CONECT O5J 1 S5H CONECT O5K 2 S5H HO5K CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M H5N1 H5N2 H5N3 CONECT N5G 3 C5F S5H HN5G CONECT N3G 3 C3F S3H HN3G CONECT N1F 3 C1E S1G HN1F CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO18 1 O18 CONECT H1B 1 C1B CONECT HO1C 1 O1C CONECT H1E 1 C1E CONECT HO1J 1 O1J CONECT H1K 1 C1K CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO37 1 O37 CONECT H39 1 C39 CONECT HO3C 1 O3C CONECT H3F 1 C3F CONECT HO3I 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO44 1 O44 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT H49 1 C49 CONECT HO4C 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO57 1 O57 CONECT H59 1 C59 CONECT HO5A 1 O5A CONECT H5F 1 C5F CONECT HO5K 1 O5K CONECT H5L 1 C5L CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H5N3 1 C5N CONECT HN5G 1 N5G CONECT HN3G 1 N3G CONECT HN1F 1 N1F END HET NTO 144 HETNAM NTO TRISULFOAMINO HEPARIN PENTASACCHARIDE FORMUL NTO C31 H53 N3 O49 S8 RESIDUE NTP 160 CONECT O10 2 C11 C12 CONECT C11 4 O10 H111 H112 H113 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 H151 H152 CONECT O16 2 C15 S17 CONECT S17 4 O16 O18 O19 O1A CONECT O18 2 S17 HO8 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 O1C C1E H1B CONECT O1C 2 C1B C1D CONECT C1D 4 O1C H1D1 H1D2 H1D3 CONECT C1E 4 C1B O1F C1K H1E CONECT O1F 2 C1E S1G CONECT S1G 4 O1F O1H O1I O1J CONECT O1H 1 S1G CONECT O1I 2 S1G HO1 CONECT O1J 1 S1G CONECT C1K 4 O14 C1E O1L H1K CONECT O1L 2 C1K C20 CONECT C20 4 O1L C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A H2B1 H2B2 H2B3 CONECT C2C 4 O22 C29 O2D H2C CONECT O2D 2 C2C C30 CONECT C30 4 O2D C31 C39 H30 CONECT C31 4 C30 O32 C33 H31 CONECT O32 2 C31 C3L CONECT C33 4 C31 O34 H331 H332 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O37 O38 CONECT O36 1 S35 CONECT O37 2 S35 HO7 CONECT O38 1 S35 CONECT C39 4 C30 O3A C3F H39 CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3C O3D O3E CONECT O3C 1 S3B CONECT O3D 2 S3B HO3D CONECT O3E 1 S3B CONECT C3F 4 C39 O3G C3L H3F CONECT O3G 2 C3F S3H CONECT S3H 4 O3G O3I O3J O3K CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F O3M H3L CONECT O3M 2 C3L C40 CONECT C40 4 O3M C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4F CONECT C43 3 C41 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 H45 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 H481 H482 H483 CONECT C49 4 C46 O4A C4F H49 CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4C O4D O4E CONECT O4C 2 S4B HO4 CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 O4G H4F CONECT O4G 2 C4F C50 CONECT C50 4 O4G C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 1 S55 CONECT O57 1 S55 CONECT O58 2 S55 H58 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 S5B CONECT S5B 4 O5A O5C O5D O5E CONECT O5C 1 S5B CONECT O5D 2 S5B HO5D CONECT O5E 1 S5B CONECT C5F 4 C59 O5G C5L H5F CONECT O5G 2 C5F S5H CONECT S5H 4 O5G O5I O5J O5K CONECT O5I 2 S5H HO5I CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M H5N1 H5N2 H5N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO8 1 O18 CONECT H1B 1 C1B CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H1E 1 C1E CONECT HO1 1 O1I CONECT H1K 1 C1K CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO7 1 O37 CONECT H39 1 C39 CONECT HO3D 1 O3D CONECT H3F 1 C3F CONECT HO3I 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT H45 1 O45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT HO4 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H58 1 O58 CONECT H59 1 C59 CONECT HO5D 1 O5D CONECT H5F 1 C5F CONECT HO5I 1 O5I CONECT H5L 1 C5L CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H5N3 1 C5N END HET NTP 160 HETNAM NTP HEPARIN PENTASACCHARIDE FORMUL NTP C36 H60 O55 S9 RESIDUE NTR 22 CONECT N 3 CA H H2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE3 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE3 2 CE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE3 1 OE3 CONECT HXT 1 OXT END HET NTR 22 HETNAM NTR META-HYDROXY BETA NOR-TYROSINE FORMUL NTR C8 H9 N1 O4 RESIDUE NTS 27 CONECT C1 3 C2 C9 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 S6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O11 1 S1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O31 1 S3 CONECT O32 1 S3 CONECT O33 1 S3 CONECT O61 1 S6 CONECT O62 1 S6 CONECT O63 1 S6 CONECT S1 4 C1 O11 O12 O13 CONECT S3 4 C3 O31 O32 O33 CONECT S6 4 C6 O61 O62 O63 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 END HET NTS 27 HETNAM NTS NAPHTHALENE TRISULFONATE FORMUL NTS C10 H5 O9 S3 3- RESIDUE NTU 62 CONECT C2' 4 S1' H2'1 H2'2 H2'3 CONECT S1' 2 C2' C1' CONECT N1 2 C1' C1 CONECT N2 3 C1' HN21 HN22 CONECT C1' 3 S1' N1 N2 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT C4' 4 S2' H4'1 H4'2 H4'3 CONECT S2' 2 C4' C3' CONECT N3 2 C14 C3' CONECT N4 3 C3' HN41 HN42 CONECT C3' 3 S2' N3 N4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT HN41 1 N4 CONECT HN42 1 N4 END HET NTU 62 HETNAM NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE FORMUL NTU C18 H38 N4 S2 RESIDUE NTY 21 CONECT N 3 CA H HN2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET NTY 21 HETNAM NTY BETA NOR-TYROSINE FORMUL NTY C8 H9 N1 O3 RESIDUE NTZ 24 CONECT C1 3 C2 N1 N21 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N1 3 C1 C5 N17 CONECT N17 2 N1 N18 CONECT N18 2 N17 N21 CONECT N21 2 C1 N18 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NTZ 24 HETNAM NTZ NOJIRIMYCINE TETRAZOLE FORMUL NTZ C6 H10 N4 O4 RESIDUE NU1 21 CONECT C5 3 O5 C4A C6 CONECT O5 2 C5 HO5 CONECT C4A 3 C5 N4 C8A CONECT N4 2 C4A C3 CONECT C3 3 N4 C9 N2 CONECT C9 4 C3 H91 H92 H93 CONECT N2 3 C3 C1 HN2 CONECT C1 3 N2 O1 C8A CONECT O1 1 C1 CONECT C8A 3 C4A C1 C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET NU1 21 HETSYN NU1 NU1025 HETNAM NU1 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE FORMUL NU1 C9 H8 N2 O2 RESIDUE NU3 30 CONECT C 3 N O C1 CONECT N 3 C HN HNA CONECT O 1 C CONECT C1 3 C C2 C13 CONECT N1 3 C5 C6 HN1 CONECT O1 2 C10 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C13 CONECT C6 3 N1 N2 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C1 N2 C5 CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET NU3 30 HETNAM NU3 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide FORMUL NU3 C14 H11 N3 O2 RESIDUE NU5 66 CONECT O2 1 S1 CONECT S1 4 O2 O3 C22 C19 CONECT O3 1 S1 CONECT C22 4 S1 C23 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O4 H261 H262 CONECT O4 2 C26 HO4 CONECT C19 3 S1 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 N2 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N2 3 C16 C2 HN2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 O6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H91 H92 CONECT C10 4 C9 C15 C11 H10 CONECT C15 4 C10 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C10 C12 H111 H112 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN6 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 END HET NU5 66 HETNAM NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}P HETNAM 2 NU5 HENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL FORMUL NU5 C23 H32 N6 O4 S1 RESIDUE NU7 61 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C22 C24 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C02 N06 O09 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 C10 CONECT N08 2 C07 O09 CONECT O09 2 C05 N08 CONECT C10 3 C07 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 C25 C26 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N2 C21 H22 H22A CONECT C24 4 N2 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT C26 3 C20 N27 S30 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C31 CONECT C29 3 C28 S30 H29 CONECT S30 2 C26 C29 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET NU7 61 HETNAM NU7 N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-y HETNAM 2 NU7 l]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]b HETNAM 3 NU7 enzamide FORMUL NU7 C26 H24 F3 N5 O2 S1 RESIDUE NU9 57 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C02 N06 O09 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 C10 CONECT N08 2 C07 O09 CONECT O09 2 C05 N08 CONECT C10 3 C07 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 C25 C26 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT C26 3 C20 N27 S30 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C31 CONECT C29 3 C28 S30 H29 CONECT S30 2 C26 C29 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET NU9 57 HETNAM NU9 N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4- HETNAM 2 NU9 yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl] HETNAM 3 NU9 benzamide FORMUL NU9 C25 H21 F3 N4 O3 S1 RESIDUE NUF 83 CONECT C1 3 O1 C2 C6 CONECT F1 1 C11 CONECT N1 3 NI1 C7 C8 CONECT O1 2 C1 NI1 CONECT NI1 4 N1 O1 N2 O2 CONECT C2 3 C1 C3 H2 CONECT F2 1 C10 CONECT N2 3 NI1 C13 C14 CONECT O2 2 NI1 C20 CONECT C3 3 C2 O3 C4 CONECT N3 3 C22 C23 C27 CONECT O3 2 C3 C21 CONECT C4 3 C3 C5 H4 CONECT N4 3 C29 C30 C34 CONECT O4 2 C18 C28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 H7 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 F2 C9 C11 CONECT C11 3 F1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N2 C8 C12 CONECT C14 3 N2 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 O4 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 O2 C15 C19 CONECT C21 4 O3 C22 H21 H21A CONECT C22 4 N3 C21 H22 H22A CONECT C23 4 N3 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 N3 C26 H27 H27A CONECT C28 4 O4 C29 H28 H28A CONECT C29 4 N4 C28 H29 H29A CONECT C30 4 N4 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 N4 C33 H34 H34A CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET NUF 83 HETSYN NUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5 HETSYN 2 NUF -difluoro-1,2-phenylenediamine-Nickel (II) HETNAM NUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa HETNAM 2 NUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol HETNAM 3 NUF ato-kappaO}(2-)]nickel (II) FORMUL NUF C34 H38 F2 N4 Ni1 O4 RESIDUE NUP 36 CONECT O4 1 C4 CONECT C4 3 O4 N2 C5 CONECT N2 3 C4 C2 HN2 CONECT C2 3 N2 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N3 N1 CONECT N3 3 C6 HN31 HN32 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET NUP 36 HETNAM NUP 6-AMINOURIDINE 5'-MONOPHOSPHATE FORMUL NUP C9 H14 N3 O9 P1 RESIDUE NUT 70 CONECT O3 1 C25 CONECT C25 3 O3 N2 N1 CONECT N2 3 C25 C29 C26 CONECT C29 4 N2 C28 H1 H2 CONECT C28 3 C29 O2 N3 CONECT O2 1 C28 CONECT N3 3 C28 C27 H3 CONECT C27 4 N3 C26 H4 H5 CONECT C26 4 N2 C27 H6 H7 CONECT N1 3 C25 C10 C18 CONECT C10 3 N1 C9 N CONECT C9 3 C10 C3 C5 CONECT C3 3 C9 C2 H9 CONECT C2 3 C3 C1 H10 CONECT C5 3 C9 O1 C4 CONECT O1 2 C5 C6 CONECT C6 4 O1 C8 C7 H11 CONECT C8 4 C6 H12 H13 H14 CONECT C7 4 C6 H15 H16 H17 CONECT C4 3 C5 C1 H18 CONECT C1 3 C2 C4 O CONECT O 2 C1 C CONECT C 4 O H19 H20 H21 CONECT C18 4 N1 C19 C11 H22 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H23 CONECT C23 3 C24 C22 H24 CONECT C22 3 C23 CL1 C21 CONECT CL1 1 C22 CONECT C21 3 C22 C20 H25 CONECT C20 3 C19 C21 H26 CONECT C11 4 C18 N C12 H27 CONECT N 2 C10 C11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H30 CONECT C16 3 C17 C15 H31 CONECT C15 3 C16 CL C14 CONECT CL 1 C15 CONECT C14 3 C15 C13 H32 CONECT C13 3 C12 C14 H33 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 N3 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C4 CONECT H19 1 C CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C18 CONECT H23 1 C24 CONECT H24 1 C23 CONECT H25 1 C21 CONECT H26 1 C20 CONECT H27 1 C11 CONECT H30 1 C17 CONECT H31 1 C16 CONECT H32 1 C14 CONECT H33 1 C13 END HET NUT 70 HETSYN NUT Nutlin 3a HETNAM NUT 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(pro HETNAM 2 NUT pan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbon HETNAM 3 NUT yl)piperazin-2-one FORMUL NUT C30 H30 Cl2 N4 O4 RESIDUE NVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET NVA 19 HETNAM NVA NORVALINE FORMUL NVA C5 H11 N1 O2 RESIDUE NVB 56 CONECT S1 4 O2 O3 N4 C10 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C6 HN4 CONECT C6 4 N4 H6 H6A H6B CONECT C10 3 S1 C11 C18 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C18 H16 CONECT C18 3 C10 C16 H18 CONECT C20 3 C15 C21 C32 CONECT C21 3 C20 N22 C27 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C34 CONECT C24 3 C23 N26 H24 CONECT N26 2 C24 C27 CONECT C27 3 C21 N26 C28 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C20 C30 H32 CONECT C34 3 C23 C35 C40 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C38 O52 CONECT C38 3 C37 C39 O47 CONECT C39 3 C38 C40 O42 CONECT C40 3 C34 C39 H40 CONECT O42 2 C39 C43 CONECT C43 4 O42 H43 H43A H43B CONECT O47 2 C38 C48 CONECT C48 4 O47 H48 H48A H48B CONECT O52 2 C37 C53 CONECT C53 4 O52 H53 H53A H53B CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 END HET NVB 56 HETNAM NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]b HETNAM 2 NVB enzenesulfonamide FORMUL NVB C24 H23 N3 O5 S1 RESIDUE NVC 51 CONECT O28 1 C27 CONECT C27 3 O28 C29 N17 CONECT C29 4 C27 C40 C31 H29 CONECT C40 4 C29 C43 H40 H40A CONECT C43 4 C40 C46 H43 H43A CONECT C46 4 C43 C49 H46 H46A CONECT C49 4 C46 H49 H49A H49B CONECT C31 4 C29 N34 H31 H31A CONECT N34 3 C31 O35 C37 CONECT O35 2 N34 HO35 CONECT C37 3 N34 O39 H37 CONECT O39 1 C37 CONECT N17 3 C27 C15 C18 CONECT C15 4 N17 C24 C3 H15 CONECT C24 4 C15 C21 H24 H24A CONECT C21 4 C24 C18 H21 H21A CONECT C18 4 N17 C21 H18 H18A CONECT C3 3 C15 O1 N4 CONECT O1 2 C3 C6 CONECT C6 3 O1 C5 C7 CONECT C5 3 C6 N4 C13 CONECT N4 2 C3 C5 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C5 C11 H13 CONECT H29 1 C29 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO35 1 O35 CONECT H37 1 C37 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 END HET NVC 51 HETNAM NVC N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl HETNAM 2 NVC ]carbonyl}hexyl]-N-hydroxyformamide FORMUL NVC C19 H25 N3 O4 RESIDUE NVE 70 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 C15 CONECT C4 3 N3 C5 N19 CONECT C5 3 C4 N6 C16 CONECT N6 3 C5 C7 C8 CONECT C7 4 N6 H6 H7 H8 CONECT C8 3 N6 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 C33 CONECT C13 3 C12 N14 H10 CONECT N14 2 C13 C15 CONECT C15 3 N3 C10 N14 CONECT C16 3 C5 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 N19 H13 CONECT N19 2 C4 C18 CONECT C20 4 C21 H14 H15 H16 CONECT C21 4 C20 O22 H17 H18 CONECT O22 2 C21 P23 CONECT P23 4 O22 C24 O34 O37 CONECT C24 4 P23 O25 H19 H20 CONECT O25 2 C24 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H23 CONECT C31 3 C26 C30 H24 CONECT C32 4 C29 C33 H25 H26 CONECT C33 4 C12 C32 H27 H28 CONECT O34 2 P23 C35 CONECT C35 4 O34 C36 H29 H30 CONECT C36 4 C35 H31 H32 H33 CONECT O37 1 P23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C35 CONECT H30 1 C35 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 C36 END HET NVE 70 HETSYN NVE nevirapine phosphonate analogue HETNAM NVE diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H HETNAM 2 NVE -dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenox HETNAM 3 NVE y}methyl)phosphonate FORMUL NVE C27 H33 N4 O5 P1 RESIDUE NVG 52 CONECT OAC 1 CAV CONECT CAV 3 OAC NAO NBD CONECT NAO 2 CAV CAT CONECT CAT 3 NAO NAA CAF CONECT NAA 3 CAT HAA1 HAA2 CONECT CAF 3 CAT CAG HAF CONECT CAG 3 CAF NBD HAG CONECT NBD 3 CAV CAG CBC CONECT CBC 4 NBD OAS CBA HBC CONECT OAS 2 CBC CBB CONECT CBA 4 CBC OAE CAZ HBA CONECT OAE 2 CBA HAE CONECT CAZ 4 CBA OAD CBB HAZ CONECT OAD 2 CAZ HAD CONECT CBB 4 OAS CAZ CAN HBB CONECT CAN 4 CBB NAQ HAN1 HAN2 CONECT NAQ 3 CAN CAU HAQ CONECT CAU 3 NAQ OAB CAL CONECT OAB 1 CAU CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL CAW HAM1 HAM2 CONECT CAW 3 CAM NAR NAP CONECT NAR 3 CAW CAY HAR CONECT CAY 3 NAR CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ NAP CONECT NAP 2 CAW CAX CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HBC 1 CBC CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HAE 1 OAE CONECT HAZ 1 CAZ CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ 1 NAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAR 1 NAR CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET NVG 52 HETNAM NVG 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO} HETNAM 2 NVG -5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL NVG C19 H22 N6 O5 RESIDUE NVI 14 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C7 H6 CONECT C7 3 C6 H71 H72 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET NVI 14 HETNAM NVI 1-VINYLIMIDAZOLE FORMUL NVI C5 H7 N2 1+ RESIDUE NVP 34 CONECT N1 3 CA C2 C15 CONECT CA 4 N1 CB CC HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CA CB HCC1 HCC2 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 CD C7 CONECT CD 4 C6 HCD1 HCD2 HCD3 CONECT C2 3 N1 N3 C7 CONECT C7 3 C6 C2 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 OE C10 CONECT OE 1 C9 CONECT C10 3 C9 C15 C11 CONECT C15 3 N1 C10 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C15 C13 CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCD3 1 CD CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET NVP 34 HETSYN NVP NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE HETNAM NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B: HETNAM 2 NVP 2',3'-E][1,4]DIAZEPIN-6-ONE FORMUL NVP C15 H14 N4 O1 RESIDUE NVW 61 CONECT N1 2 C2 C9 CONECT C1 3 N2 N3 C10 CONECT N2 2 C1 C2 CONECT C2 3 N1 N2 C3 CONECT C3 3 C2 C4 C8 CONECT N3 3 C1 C14 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C3 C7 H6 CONECT C9 3 N1 C10 C13 CONECT C10 3 C1 C9 S1 CONECT S1 4 C10 C11 O1 O2 CONECT C11 4 S1 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C9 C12 H11 H12 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C14 3 N3 C15 C17 CONECT C15 3 C14 C19 H13 CONECT C16 3 C17 C18 H14 CONECT C17 3 C14 C16 H15 CONECT C18 3 C16 C19 C20 CONECT C19 3 C15 C18 H16 CONECT C20 4 C18 C21 H17 H18 CONECT C21 3 C20 N4 O3 CONECT N4 3 C21 C22 H19 CONECT O3 1 C21 CONECT C22 4 N4 C23 C24 C25 CONECT C23 4 C22 H20 H21 H22 CONECT C24 4 C22 H23 H24 H25 CONECT C25 4 C22 H26 H27 H28 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 N4 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 END HET NVW 61 HETNAM NVW N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H HETNAM 2 NVW -thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide FORMUL NVW C25 H28 N4 O3 S1 RESIDUE NVZ 37 CONECT N1 3 C3 C5 C17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 HN2 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO12 CONECT C17 3 N1 C18 O19 CONECT C18 4 C17 H18 H18A H18B CONECT O19 1 C17 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET NVZ 37 HETNAM NVZ 5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d HETNAM 2 NVZ ]imidazol-4-yl]pentanoic acid FORMUL NVZ C12 H18 N2 O4 S1 RESIDUE NW1 35 CONECT N1 2 C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 C1 CONECT C1 4 O6 C3 H12 H11 CONECT C3 4 C1 C11 C7 H3 CONECT C11 4 C3 C10 H112 H111 CONECT C10 4 C11 C9 H102 H101 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C3 C8 H72 H71 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 O8 CONECT O8 1 N7 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 H9N3 H9N2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 H22 H21 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H3 1 C3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H9N3 1 N9 CONECT H9N2 1 N9 CONECT H22 1 N2 CONECT H21 1 N2 END HET NW1 35 HETNAM NW1 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE FORMUL NW1 C11 H17 N5 O2 RESIDUE NWA 31 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C5 4 O7 O8 C6 C4 CONECT O7 2 C5 H7 CONECT O8 2 C5 H8 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H101 H102 H103 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET NWA 31 HETNAM NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM FORMUL NWA C8 H20 N1 O2 1+ RESIDUE NWB 28 CONECT N1 4 C2 C10 C8 C9 CONECT C2 4 N1 C3 H2C1 HA2 CONECT C3 4 C2 C14 HA1 HB2 CONECT C5 3 O7 C6 C14 CONECT O7 1 C5 CONECT C6 4 C5 H6C1 H6C2 H63 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C14 4 C3 C5 H141 H142 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT H2C1 1 C2 CONECT HA2 1 C2 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET NWB 28 HETNAM NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL NWB C8 H18 N1 O1 1+ RESIDUE NWD 25 CONECT N1 3 C2 C6 C7 CONECT O1 1 N2 CONECT C2 3 N1 O2 N3 CONECT N2 3 O1 O3 C5 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT O3 1 N2 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 N2 C4 C6 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN8 HN8A CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H81 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H81 1 O92 END HET NWD 25 HETSYN NWD nitrowillardiine HETNAM NWD 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-a HETNAM 2 NWD lanine FORMUL NWD C7 H8 N4 O6 RESIDUE NWL 35 CONECT CAA 3 CAB CAS HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD CAQ CONECT CAD 4 CAC NAG HAD HADA CONECT OAE 1 CAF CONECT CAF 3 OAE NAG NAJ CONECT NAG 3 CAD CAF CAH CONECT CAH 3 NAG NAI CAL CONECT NAI 3 CAH HNAI HNAA CONECT NAJ 3 CAF CAK HNAJ CONECT CAK 3 NAJ CAL OAQ CONECT CAL 3 CAH CAK NAM CONECT NAM 3 CAL CAN HNAM CONECT CAN 4 NAM CAR HAN HANA CONECT CAP 3 CAQ CAS HAP CONECT CAQ 3 CAC CAP HAQ CONECT OAQ 1 CAK CONECT CAR 4 CAN HAR HARA HARB CONECT CAS 3 CAA CAP HAS CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HNAI 1 NAI CONECT HNAA 1 NAI CONECT HNAJ 1 NAJ CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS END HET NWL 35 HETNAM NWL 6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-di HETNAM 2 NWL one FORMUL NWL C13 H16 N4 O2 RESIDUE NX1 26 CONECT C1 3 C2 S3 C4 CONECT C2 3 C1 S5 C6 CONECT S3 2 C1 C7 CONECT C4 3 C1 C8 H4 CONECT S5 2 C2 C8 CONECT C6 3 C2 O9 O10 CONECT C7 4 S3 C11 H7 H7A CONECT C8 3 C4 S5 H8 CONECT O9 2 C6 HO9 CONECT O10 1 C6 CONECT C11 3 C7 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 BR17 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 CL18 CONECT BR17 1 C14 CONECT CL18 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET NX1 26 HETNAM NX1 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxy HETNAM 2 NX1 lic acid FORMUL NX1 C12 H8 Br1 Cl1 O2 S2 RESIDUE NX2 33 CONECT C1 3 C2 C5 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S4 H3 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C16 CONECT S6 2 C1 C7 CONECT C7 4 S6 C8 H7 H7A CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C12 H9 CONECT C10 3 C11 C13 H10 CONECT C11 3 C8 C10 H11 CONECT C12 3 C9 C13 CL15 CONECT C13 3 C10 C12 CL14 CONECT CL14 1 C13 CONECT CL15 1 C12 CONECT C16 3 C5 N17 O18 CONECT N17 3 C16 S19 HN17 CONECT O18 1 C16 CONECT S19 4 N17 C20 O21 O22 CONECT C20 4 S19 H20 H20A H20B CONECT O21 1 S19 CONECT O22 1 S19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET NX2 33 HETNAM NX2 3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thio HETNAM 2 NX2 phene-2-carboxamide FORMUL NX2 C13 H11 Cl2 N1 O3 S3 RESIDUE NX3 42 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 S10 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 3 C2 N7 O8 CONECT N7 3 C6 S9 HN7 CONECT O8 1 C6 CONECT S9 4 N7 O20 O21 C22 CONECT S10 2 C3 C11 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL19 CONECT C16 3 C15 C17 CL18 CONECT C17 3 C12 C16 H17 CONECT CL18 1 C16 CONECT CL19 1 C15 CONECT O20 1 S9 CONECT O21 1 S9 CONECT C22 3 S9 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 N28 CONECT C27 3 C22 C26 H27 CONECT N28 3 C26 HN28 HN2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT HN2A 1 N28 END HET NX3 42 HETNAM NX3 N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulf HETNAM 2 NX3 anyl]thiophene-2-carboxamide FORMUL NX3 C18 H14 Cl2 N2 O3 S3 RESIDUE NX4 47 CONECT C1 3 S4 C18 C19 CONECT C2 3 N3 O14 C18 CONECT N3 3 C2 S15 HN3 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 CL12 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C6 C10 H11 CONECT CL12 1 C9 CONECT CL13 1 C10 CONECT O14 1 C2 CONECT S15 4 N3 O16 O17 C22 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 C1 C2 S21 CONECT C19 3 C1 C20 H19 CONECT C20 3 C19 S21 H20 CONECT S21 2 C18 C20 CONECT C22 3 S15 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O28 CONECT C26 3 C25 C27 C30 CONECT C27 3 C22 C26 H27 CONECT O28 2 C25 C29 CONECT C29 4 O28 H29 H29A H29B CONECT C30 3 C26 O31 O32 CONECT O31 2 C30 HO31 CONECT O32 1 C30 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO31 1 O31 END HET NX4 47 HETNAM NX4 5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carb HETNAM 2 NX4 onyl)sulfamoyl]-2-methoxybenzoic acid FORMUL NX4 C20 H15 Cl2 N1 O6 S3 RESIDUE NX5 29 CONECT C1 3 S2 C12 C16 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H3 H3A CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C8 H5 CONECT C6 3 C7 C9 H6 CONECT C7 3 C4 C6 H7 CONECT C8 3 C5 C9 CL11 CONECT C9 3 C6 C8 CL10 CONECT CL10 1 C9 CONECT CL11 1 C8 CONECT C12 3 C1 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C1 C15 C17 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO18 1 O18 END HET NX5 29 HETNAM NX5 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid FORMUL NX5 C14 H10 Cl2 O2 S1 RESIDUE NX6 32 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT C1 3 N O1 O2 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD1 1 OD1 CONECT HOXT 1 OXT END HET NX6 32 HETNAM NX6 N-[(benzyloxy)carbonyl]-L-aspartic acid FORMUL NX6 C12 H13 N1 O6 RESIDUE NXA 16 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT OD1 2 C1 HD1 CONECT OD2 1 C1 CONECT C1 3 N OD1 OD2 CONECT OXT 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB 1 O CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HD1 1 OD1 END HET NXA 16 HETNAM NXA N-CARBOXYALANINE FORMUL NXA C4 H7 N1 O4 RESIDUE NXC 67 CONECT CL 1 PT CONECT PT 4 CL C1 N2 N1 CONECT C1 3 PT C6 C2 CONECT C6 3 C1 C10 C5 CONECT C10 4 C6 N2 H10 H10A CONECT N2 4 PT C10 C12 C11 CONECT C12 4 N2 H12 H12A H12B CONECT C11 4 N2 H11 H11A H11B CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 4 C2 N1 H7 H7A CONECT N1 4 PT C7 C9 C8 CONECT C9 4 N1 H9 H9A H9B CONECT C8 4 N1 H8 H8A H8B CONECT C13 4 C4 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 P H15 H15A CONECT P 4 C15 O2 O1 O3 CONECT O2 1 P CONECT O1 2 P C16 CONECT C16 4 O1 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT O3 2 P C18 CONECT C18 3 O3 C19 C20 CONECT C19 3 C18 C23 H30 CONECT C20 3 C18 C21 H31 CONECT C21 3 C20 C22 H32 CONECT C22 3 C21 C23 N3 CONECT C23 3 C19 C22 H33 CONECT N3 3 C22 O4 O5 CONECT O4 1 N3 CONECT O5 1 N3 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C23 END HET NXC 67 HETSYN NXC ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [ HETSYN 2 NXC (dimethylamino)methyl]-phenyl)propyl]phosphonate HETNAM NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy HETNAM 2 NXC (4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chl HETNAM 3 NXC oro)platinum(2+) FORMUL NXC C23 H33 Cl1 N3 O5 P1 Pt1 RESIDUE NXD 50 CONECT C11 4 C10 H111 H112 H113 CONECT C10 3 C11 O10 N5 CONECT O10 1 C10 CONECT N5 3 C10 C5 HN5 CONECT C5 4 N5 C4 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 O2 O6 CONECT C1 3 C2 O1A O1B CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O2 2 C2 CB CONECT CB 4 O2 HB1 HB2 HB3 CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 NAB H91 H92 CONECT NAB 3 C9 CAC HAB CONECT CAC 3 NAB OAD CAF CONECT OAD 1 CAC CONECT CAF 3 CAC OAG NAK CONECT OAG 1 CAF CONECT NAK 3 CAF HAK1 HAK2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1A 1 O1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HAB 1 NAB CONECT HAK1 1 NAK CONECT HAK2 1 NAK END HET NXD 50 HETSYN NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC, OXAM HETSYN 2 NXD IDO-NEU5AC HETNAM NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5, HETNAM 2 NXD 9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDON HETNAM 3 NXD IC ACID FORMUL NXD C14 H23 N3 O10 RESIDUE NXG 51 CONECT C01 3 C02 C3 C17 CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 2 C01 C18 CONECT C18 2 C17 C19 CONECT C19 4 C18 O2 H191 H192 CONECT O2 2 C19 H2 CONECT I2 1 C4 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H2 1 O2 END HET NXG 51 HETNAM NXG 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXY HETNAM 2 NXG PROP-1-YN-1-YL)-6-IODOPHENOL FORMUL NXG C19 H27 I1 N2 O2 RESIDUE NXL 30 CONECT OAC 1 CAN CONECT CAN 3 OAC N H1 CONECT N 3 CAN CAJ CA CONECT CAJ 4 N CAO H2 H3 CONECT CA 4 N C CB H4 CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C H5 H6 CONECT CB 4 CA CAH H7 H8 CONECT CAH 4 CB CAO H9 H10 CONECT CAO 4 CAJ CAH NAK H11 CONECT NAK 3 CAO OAL H12 CONECT OAL 2 NAK SAR CONECT SAR 4 OAL OAD OAE OAG CONECT OAD 2 SAR H13 CONECT OAE 1 SAR CONECT OAG 1 SAR CONECT H1 1 CAN CONECT H2 1 CAJ CONECT H3 1 CAJ CONECT H4 1 CA CONECT H5 1 NAA CONECT H6 1 NAA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAO CONECT H12 1 NAK CONECT H13 1 OAD END HET NXL 30 HETSYN NXL NXL104, bound form HETNAM NXL (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbox HETNAM 2 NXL amide FORMUL NXL C7 H13 N3 O6 S1 RESIDUE NXN 27 CONECT O17 1 C12 CONECT C12 3 O17 N1 C9 CONECT N1 3 C12 C14 H1 CONECT C14 4 N1 C15 H141 H142 CONECT C15 4 C14 S19 H151 H152 CONECT S19 2 C15 H19 CONECT C9 4 C12 O18 H91 H92 CONECT O18 2 C9 C10 CONECT C10 3 O18 C6 C8 CONECT C6 3 C10 C5 H6 CONECT C5 3 C6 C16 H5 CONECT C8 3 C10 CL4 C11 CONECT CL4 1 C8 CONECT C11 3 C8 C16 H11 CONECT C16 3 C5 C11 CL3 CONECT CL3 1 C16 CONECT H1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 S19 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 C11 END HET NXN 27 HETSYN NXN DICA HETNAM NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE FORMUL NXN C10 H11 Cl2 N1 O2 S1 RESIDUE NXP 43 CONECT NAB 3 CAP CAO HAB CONECT CAP 3 NAB CAU CAQ CONECT CAU 3 CAP CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAR CAV CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAP CAR HAQ CONECT CAV 3 CAS CAW NAC CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT NAC 2 CAV NAD CONECT NAD 3 NAC CAX HAD CONECT CAX 3 NAD NAF NAE CONECT NAF 2 CAX HAF CONECT NAE 3 CAX HAE1 HAE2 CONECT OAY 1 CAO CONECT CAO 3 NAB OAY CAN CONECT CAN 3 CAO CAM CAK CONECT CAM 3 CAN NAA HAM CONECT NAA 3 CAM CAJ HAA CONECT CAJ 3 NAA CAI CAK CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAK HAL CONECT CAK 3 CAN CAJ CAL CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAF 1 NAF CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HAM 1 CAM CONECT HAA 1 NAA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAD 1 NAD CONECT HAB 1 NAB END HET NXP 43 HETNAM NXP N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H- HETNAM 2 NXP INDOLE-3-CARBOXAMIDE FORMUL NXP C18 H18 N6 O1 RESIDUE NXV 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 S10 CONECT C6 3 C1 C5 H6 CONECT C7 2 C1 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C23 H9 H9A CONECT S10 2 C5 C11 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL19 CONECT C16 3 C15 C17 CL18 CONECT C17 3 C12 C16 H17 CONECT CL18 1 C16 CONECT CL19 1 C15 CONECT C20 3 C4 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT C23 4 C9 O24 H23 H23A CONECT O24 2 C23 HO24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 END HET NXV 38 HETNAM NXV 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1 HETNAM 2 NXV -yl)benzoic acid FORMUL NXV C18 H14 Cl2 O3 S1 RESIDUE NXW 61 CONECT C1 2 C2 C13 CONECT C2 2 C1 C14 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C9 C16 H7 CONECT C8 3 C3 C17 H8 CONECT C9 3 C7 C19 H9 CONECT C10 3 C13 C17 H10 CONECT C11 3 C14 C18 H11 CONECT C12 3 C16 C20 H12 CONECT C13 3 C1 C4 C10 CONECT C14 3 C2 C5 C11 CONECT C15 3 C6 C18 C21 CONECT C16 3 C7 C12 C24 CONECT C17 3 C8 C10 N28 CONECT C18 3 C11 C15 S34 CONECT C19 3 C9 C20 CL35 CONECT C20 3 C12 C19 CL36 CONECT C21 3 C15 O31 O33 CONECT C22 3 C25 N28 O32 CONECT C23 4 N29 H23 H23A H23B CONECT C24 4 C16 S34 H24 H24A CONECT C25 4 C22 N30 H25 H25A CONECT C26 4 C27 N29 H26 H26A CONECT C27 4 C26 N30 H27 H27A CONECT N28 3 C17 C22 HN28 CONECT N29 3 C23 C26 HN29 CONECT N30 3 C25 C27 HN30 CONECT O31 1 C21 CONECT O32 1 C22 CONECT O33 2 C21 HO33 CONECT S34 2 C18 C24 CONECT CL35 1 C19 CONECT CL36 1 C20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT HN29 1 N29 CONECT HN30 1 N30 CONECT HO33 1 O33 END HET NXW 61 HETNAM NXW 2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylam HETNAM 2 NXW ino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid FORMUL NXW C27 H25 Cl2 N3 O3 S1 RESIDUE NXX 71 CONECT O7N 2 C7N HO7N CONECT C7N 3 O7N O8N C3N CONECT O8N 1 C7N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1M CONECT C1M 4 N1N C2M O4M H1M CONECT C2M 4 C1M O2M C3M H2M CONECT O2M 2 C2M HO2M CONECT C3M 4 C2M O3M C4M H3M CONECT O3M 2 C3M HO3M CONECT O4M 2 C1M C4M CONECT C4M 4 C3M O4M C5M H4M CONECT C5M 4 C4M O5M H5M1 H5M2 CONECT O5M 2 C5M PN CONECT PN 4 O5M O1N O2N O3A CONECT O1N 1 PN CONECT O2N 2 PN HO2N CONECT O3A 2 PN PA CONECT PA 4 O3A O1A O2A O5B CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2P C1B H2B CONECT O2P 2 C2B HO2P CONECT C1B 4 C2B O4B N9A H1B CONECT O4B 2 C4B C1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C4A C2A CONECT HO7N 1 O7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1M 1 C1M CONECT H2M 1 C2M CONECT HO2M 1 O2M CONECT H3M 1 C3M CONECT HO3M 1 O3M CONECT H4M 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M xxCONECT HO2N 1 O2N xxCONECT HO1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2P 1 O2P CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET NXX 71 HETNAM NXX 1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-am HETNAM 2 NXX ino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]me HETNAM 3 NXX thoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}m HETNAM 4 NXX ethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyri HETNAM 5 NXX dinium FORMUL NXX C21 H27 N6 O15 P2 1+ RESIDUE NXY 26 CONECT C1 3 C2 S3 C4 CONECT C2 3 C1 S5 C6 CONECT S3 2 C1 C7 CONECT C4 3 C1 C8 H4 CONECT S5 2 C2 C8 CONECT C6 3 C2 O9 O10 CONECT C7 4 S3 C11 H7 H7A CONECT C8 3 C4 S5 H8 CONECT O9 1 C6 CONECT O10 2 C6 HO10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 CL17 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 CL18 CONECT CL17 1 C14 CONECT CL18 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET NXY 26 HETNAM NXY 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic HETNAM 2 NXY acid FORMUL NXY C12 H8 Cl2 O2 S2 RESIDUE NXZ 48 CONECT N1 3 C4 C5 C14 CONECT C2 4 C3 C5 N18 H2 CONECT C3 4 C2 C4 N19 H3 CONECT C4 4 N1 C3 H4 H4A CONECT C5 4 N1 C2 H5 H5A CONECT C6 3 C7 C11 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C6 C13 N17 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 C13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C12 C16 CONECT N18 3 C2 HN18 HN1A CONECT N19 3 C3 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 N19 C23 O25 CONECT O25 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET NXZ 48 HETNAM NXZ 1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin HETNAM 2 NXZ -3-yl]piperidin-2-one FORMUL NXZ C19 H23 N5 O1 RESIDUE NYA 87 CONECT C35 4 C36 C38 C37 H35 CONECT C36 4 C35 C31 H36 H36A CONECT C38 4 C35 C33 H38 H38A CONECT C31 4 C36 C32 C30 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C38 C32 C34 H33 CONECT C17 4 C16 C13 C20 H17 CONECT C21 4 C20 H21 H21A H21B CONECT C16 4 C17 C15 H16 H16A CONECT C13 4 C17 C14 C12 C18 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C14 C7 C9 CONECT C12 4 C13 C11 H12 H12A CONECT C18 4 C13 H18 H18A H18B CONECT C7 3 C8 C6 H7 CONECT C9 4 C8 C11 H9 H9A CONECT C6 3 C7 C5 H6 CONECT C23 3 C22 C24 H23 CONECT C22 3 C23 C20 H22 CONECT C24 4 C23 C29 O3 H24 CONECT C20 4 C17 C21 C22 H20 CONECT C29 4 C24 C30 C34 C37 CONECT C28 3 C2 H28 H28A CONECT C30 4 C31 C29 H30 H30A CONECT C34 4 C33 C29 H34 H34A CONECT C37 4 C35 C29 H37 H37A CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H10 H10A CONECT C4 4 C5 C3 H4 H4A CONECT C11 4 C12 C9 H11 H11A CONECT C1 4 C10 C2 O1 H1 CONECT C2 3 C28 C1 C3 CONECT C3 4 C4 C2 O2 H3 CONECT O3 2 C24 HO3 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET NYA 87 HETNAM NYA (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[ HETNAM 2 NYA (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl HETNAM 3 NYA }-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL NYA C34 H50 O3 RESIDUE NYB 29 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG CE1 CE2 HD CONECT CE1 4 CD HE11 HE12 HE13 CONECT CE2 4 CD CF HE21 HE22 CONECT CF 4 CE2 HF1 HF2 HF3 CONECT CN 4 N HN1 HN2 HN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD 1 CD CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HXT 1 OXT END HET NYB 29 HETNAM NYB N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE FORMUL NYB C8 H17 N1 O2 S1 RESIDUE NYC 43 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 H261 H262 CONECT C14 3 C22 N13 N15 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 C16 CONECT C11 3 C12 C7 H11 CONECT C7 3 C11 C8 C1 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C7 C6 C2 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C14 C16 C18 CONECT C18 4 N15 C H181 H182 CONECT C 3 C18 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HXT 1 OXT END HET NYC 43 HETNAM NYC [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3 HETNAM 2 NYC -YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC HETNAM 3 NYC ACID FORMUL NYC C17 H18 N4 O4 RESIDUE NYG 40 CONECT OD1 1 CG1 CONECT CG1 3 OD1 ND1 CB1 CONECT ND1 3 CG1 HD11 HD12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N C1 HA1 CONECT N 3 CA1 HN1 HN2 CONECT C1 3 CA1 N3 N2 CONECT N3 3 C1 CA3 C2 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG2 CE1 HD1 CONECT OXT 2 C HXT CONECT HD11 1 ND1 CONECT HD12 1 ND1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET NYG 40 HETSYN NYG CHROMOPHORE (ASN-TYR-GLY) HETNAM NYG [(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZ HETNAM 2 NYG YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL NYG C15 H16 N4 O5 RESIDUE NYH 18 CONECT C1A 3 N1A C2A C6A CONECT N1A 3 C1A O1N O2N CONECT O1N 1 N1A CONECT O2N 1 N1A CONECT C2A 3 C1A C3A H2A CONECT C3A 4 C2A C4A H3A H3AA CONECT C4A 4 C3A C5A H4A H4AA CONECT C5A 4 C4A C6A H5A H5AA CONECT C6A 4 C1A C5A H6A H6AA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A END HET NYH 18 HETNAM NYH 1-nitrocyclohexene FORMUL NYH C6 H9 N1 O2 RESIDUE NYL 21 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 C6 HC3 CONECT N4 3 C1 C13 HN4 CONECT C5 3 C2 C7 HC5 CONECT C6 3 C3 C7 HC6 CONECT C7 3 C5 C6 HC7 CONECT C13 4 N4 C15 H131 H132 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 H161 H162 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NYL 21 HETNAM NYL N-ALLYL-ANILINE FORMUL NYL C9 H11 N1 RESIDUE NYM 37 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 HC61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 HC71 HC72 HC73 CONECT O4' 2 C1' C4' CONECT N3' 3 C3' H3'1 H3'2 CONECT C1' 4 N1 O4' C2' H1'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 N3' C2' C4' HC31 CONECT C4' 4 O4' C3' C5' H4'1 CONECT O5' 2 C5' P1 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT P1 4 O5' OP2 OP1 OP3 CONECT OP2 2 P1 HP31 CONECT OP1 1 P1 CONECT OP3 2 P1 HP21 CONECT HC61 1 C6 CONECT HN31 1 N3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H3'1 1 N3' CONECT H3'2 1 N3' CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC31 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HP31 1 OP2 xxCONECT HP21 1 OP3 END HET NYM 37 HETSYN NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4 HETSYN 2 NYM -DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL HETSYN 3 NYM ] ESTER HETNAM NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE FORMUL NYM C10 H16 N3 O7 P1 RESIDUE NYP 30 CONECT C8N 4 N8 H8N1 H8N2 H8N3 CONECT N8 3 C8N C9 C7 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H111 CONECT C7 4 N8 C1 HC71 HC72 CONECT C1 4 C7 C2 C6 H1 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H3 H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C1 C5 H6 H61 CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H8N3 1 C8N CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H111 1 C11 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H61 1 C6 END HET NYP 30 HETNAM NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMI HETNAM 2 NYP NIUM FORMUL NYP C11 H18 N1 1+ RESIDUE NYS 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 2 CB CXP CONECT CXP 3 SG CXH CXQ CONECT CXH 3 CXP CXN HXH CONECT CXQ 3 CXP OXF CXO CONECT OXF 2 CXQ HOXF CONECT CXO 3 CXQ OXE CXG CONECT OXE 2 CXO HOXE CONECT CXG 3 CXO CXN HXG CONECT CXN 3 CXH CXG CXJ CONECT CXJ 4 CXN OXG CXI HXJ CONECT OXG 2 CXJ HOXG CONECT CXI 4 CXJ NXA HXI1 HXI2 CONECT NXA 3 CXI HXA1 HXA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT CONECT HXH 1 CXH CONECT HOXF 1 OXF CONECT HOXE 1 OXE CONECT HXG 1 CXG CONECT HXJ 1 CXJ CONECT HOXG 1 OXG CONECT HXI1 1 CXI CONECT HXI2 1 CXI CONECT HXA1 1 NXA CONECT HXA2 1 NXA END HET NYS 35 HETNAM NYS S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl} HETNAM 2 NYS -L-cysteine FORMUL NYS C11 H16 N2 O5 S1 RESIDUE NYT 87 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C21 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C11 4 O11 C21 H11 H11A CONECT O11 2 C11 C22 CONECT C12 4 O12 C22 H12 H12A CONECT O12 2 C12 C23 CONECT C13 4 O13 C23 H13 H13A CONECT O13 2 C13 HO13 CONECT C21 4 O1 C11 O21 C31 CONECT O21 2 C21 C51 CONECT C22 4 O11 C12 O22 C32 CONECT O22 2 C22 C52 CONECT C23 4 O12 C13 O23 C33 CONECT O23 2 C23 C53 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C51 4 O21 C41 C61 H51 CONECT C52 4 O22 C42 C62 H52 CONECT C53 4 O23 C43 C63 H53 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO13 1 O13 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 END HET NYT 87 HETSYN NYT Nystose HETNAM NYT beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2 HETNAM 2 NYT ->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside FORMUL NYT C24 H42 O21 RESIDUE NZA 43 CONECT CAM 3 CAJ CAV HAM CONECT CAJ 3 CAM CAT HAJ CONECT CAT 3 CAJ CLAC CAK CONECT CLAC 1 CAT CONECT CAK 3 CAT CAN HAK CONECT CAN 3 CAK CAV HAN CONECT CAV 3 CAM CAN CAQ CONECT CAQ 4 CAV NBB HAQ1 HAQ2 CONECT NBB 3 CAQ CAY CBA CONECT CAY 3 NBB CAS CAX CONECT CAS 3 CAY OAB OAA CONECT OAB 2 CAS HOAB CONECT OAA 1 CAS CONECT CBA 3 NBB CAO CAZ CONECT CAO 3 CBA CAL HAO CONECT CAL 3 CAO CAU HAL CONECT CAU 3 CAL CLAD CAP CONECT CLAD 1 CAU CONECT CAP 3 CAU CAZ HAP CONECT CAZ 3 CBA CAP CAX CONECT CAX 3 CAY CAZ SAR CONECT SAR 2 CAX CAW CONECT CAW 3 SAR CAH CAI CONECT CAH 3 CAW CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAW CAG HAI CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET NZA 43 HETSYN NZA NTZDPA HETNAM NZA 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2- HETNAM 2 NZA CARBOXYLIC ACID FORMUL NZA C22 H15 Cl2 N1 O2 S1 RESIDUE NZF 70 CONECT C17 4 O1 H1 H2 H3 CONECT O1 2 C17 C15 CONECT C15 3 O1 C16 C14 CONECT C16 3 C15 C11 H4 CONECT C14 3 C15 O2 C13 CONECT O2 2 C14 C18 CONECT C18 4 O2 H5 H6 H7 CONECT C13 3 C14 O3 C12 CONECT O3 2 C13 C19 CONECT C19 4 O3 H8 H9 H10 CONECT C12 3 C13 C11 H11 CONECT C11 3 C16 C12 N4 CONECT N4 3 C11 C10 H12 CONECT C10 3 N4 N3 N2 CONECT N3 2 C10 C7 CONECT N2 2 C10 C9 CONECT C9 3 N2 C8 H13 CONECT C8 3 C9 C7 H14 CONECT C7 3 N3 C8 N1 CONECT N1 3 C7 C3 C2 CONECT C3 4 N1 C4 H15 H16 CONECT C2 4 N1 C1 H17 H18 CONECT C1 4 C2 C5 H19 H20 CONECT C5 4 C1 C4 H21 H22 CONECT C4 4 C3 C5 C6 H23 CONECT C6 3 C4 O4 N5 CONECT O4 1 C6 CONECT N5 3 C6 C20 H24 CONECT C20 4 N5 C21 H25 H26 CONECT C21 3 C20 C27 C22 CONECT C27 3 C21 C25 H27 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C27 C24 O5 CONECT O5 2 C25 C26 CONECT C26 4 O5 F2 F3 F1 CONECT F2 1 C26 CONECT F3 1 C26 CONECT F1 1 C26 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C12 CONECT H12 1 N4 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C4 CONECT H24 1 N5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C27 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 END HET NZF 70 HETNAM NZF (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimet HETNAM 2 NZF hoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamid HETNAM 3 NZF e FORMUL NZF C27 H30 F3 N5 O5 RESIDUE NZH 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 C1 CONECT CD2 3 CG NE2 HD2 CONECT C 3 CA O HC CONECT O 1 C CONECT N1 3 N2 C1 HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 2 N3 C1 CONECT C1 3 NE2 N1 N4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HC 1 C CONECT HN1 1 N1 END HET NZH 24 HETSYN NZH TETRAZOLYL HISTIDINE HETNAM NZH (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL] HETNAM 2 NZH PROPANAL FORMUL NZH C7 H9 N7 O1 RESIDUE NZL 59 CONECT C27 3 C26 C28 H27 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 C24 H25 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C1 3 C2 C6 C29 CONECT C23 3 C28 C24 C22 CONECT C24 3 C25 C23 C11 CONECT C2 3 C3 C1 C10 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT C29 3 C1 O31 O30 CONECT C14 3 C16 N13 O15 CONECT C22 4 C23 C12 H221 H222 CONECT C8 4 O9 O7 H81C H82C CONECT C11 4 C24 C12 C10 H11 CONECT C12 4 C22 C11 N13 H12 CONECT C10 4 C2 C11 H101 H102 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N13 3 C14 C12 H13 CONECT N21 3 C20 H211 H212 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT O15 1 C14 CONECT O9 2 C5 C8 CONECT O7 2 C6 C8 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 O31 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 N13 CONECT H12 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET NZL 59 HETNAM NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-in HETNAM 2 NZL den-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid FORMUL NZL C24 H28 N2 O5 RESIDUE NZO 32 CONECT O2 1 C13 CONECT C13 3 O2 O3 N3 CONECT O3 2 C13 C14 CONECT C14 4 O3 H14 H14A H14B CONECT N3 3 C13 C12 HN3 CONECT C12 3 N3 N1 N2 CONECT N1 3 C12 C8 HN1 CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C6 H7 CONECT N2 2 C12 C9 CONECT C9 3 C8 N2 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 O1 C4 CONECT O1 1 C5 CONECT C4 3 C5 C3 S CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S H1 CONECT S 2 C4 C1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 END HET NZO 32 HETSYN NZO methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl] HETSYN 2 NZO carbamate HETNAM NZO nocodazole FORMUL NZO C14 H11 N3 O3 S1 RESIDUE NZQ 82 CONECT O1X 1 P2B CONECT P2B 4 O1X O2X O3X O2B CONECT O2X 2 P2B HAK CONECT O3X 2 P2B HAJ CONECT O2B 2 P2B C2B CONECT C2B 4 O2B C3B C1B HA' CONECT C3B 4 C2B O3B C4B HAA CONECT O3B 2 C3B HAC CONECT C1B 4 C2B N9A O4B HAB CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HAE CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A HAF CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HA'1 HA'2 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B HAD CONECT C5B 4 C4B O5B HAA1 HAA2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3 CONECT O1A 1 PA CONECT O2A 2 PA HAL CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNK CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D HN'1 HN'2 CONECT C4D 4 C5D O4D C3D HN' CONECT O4D 2 C4D C1D CONECT C1D 4 O4D C2D N1N HNB CONECT C2D 4 C1D O2D C3D HNC CONECT O2D 2 C2D HND CONECT C3D 4 C4D C2D O3D HNA CONECT O3D 2 C3D HNE CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HNF CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N HNB1 HNB2 CONECT O7N 1 C7N CONECT C4N 4 C3N C5N HNA1 HNA2 CONECT C5N 4 C4N O5N C6N HNG CONECT O5N 2 C5N HNH CONECT C6N 4 N1N C5N O6N HC6 CONECT O6N 2 C6N HO6 xxCONECT HAK 1 O2X xxCONECT HAJ 1 O3X CONECT HA' 1 C2B CONECT HAA 1 C3B CONECT HAC 1 O3B CONECT HAB 1 C1B CONECT HAE 1 C8A CONECT HAF 1 C2A CONECT HA'1 1 N6A CONECT HA'2 1 N6A CONECT HAD 1 C4B CONECT HAA1 1 C5B CONECT HAA2 1 C5B xxCONECT HAL 1 O2A xxCONECT HNK 1 O2N CONECT HN'1 1 C5D CONECT HN'2 1 C5D CONECT HN' 1 C4D CONECT HNB 1 C1D CONECT HNC 1 C2D CONECT HND 1 O2D CONECT HNA 1 C3D CONECT HNE 1 O3D CONECT HNF 1 C2N CONECT HNB1 1 N7N CONECT HNB2 1 N7N CONECT HNA1 1 C4N CONECT HNA2 1 C4N CONECT HNG 1 C5N CONECT HNH 1 O5N CONECT HC6 1 C6N CONECT HO6 1 O6N END HET NZQ 82 HETNAM NZQ 5,6-DIHYDROXY-NADP FORMUL NZQ C21 H32 N7 O19 P3 RESIDUE NZS 47 CONECT C1 3 C2 C4 C5 CONECT N1 2 C2 C3 CONECT O1 2 C9 C13 CONECT S1 4 O2 O3 C15 C16 CONECT C2 3 C1 N1 N4 CONECT N2 2 C3 C4 CONECT O2 1 S1 CONECT C3 3 N1 N2 N6 CONECT N3 2 N4 C5 CONECT O3 1 S1 CONECT C4 3 C1 N2 N5 CONECT N4 3 C2 N3 C6 CONECT C5 3 C1 N3 H5 CONECT N5 3 C4 C7 HN5 CONECT C6 4 N4 H6 H6A H6B CONECT N6 3 C3 C14 C17 CONECT C7 3 N5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 O1 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 O1 H13 H13A H13B CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 S1 C14 H15 H15A CONECT C16 4 S1 C17 H16 H16A CONECT C17 4 N6 C16 H17 H17A CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET NZS 47 HETNAM NZS 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1 HETNAM 2 NZS -methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL NZS C17 H20 N6 O3 S1 RESIDUE NZT 56 CONECT CAI 3 CAE CBC H1 CONECT CAE 3 CAI CAO H2 CONECT CAO 3 CAE CBD H3 CONECT CBD 3 CAO CAN CBE CONECT CAN 3 CBD CAD H4 CONECT CAD 3 CAN CAF H5 CONECT CAF 3 CAD NAW H6 CONECT NAW 2 CAF CBE CONECT CBE 3 CBD NAW CBC CONECT CBC 3 CAI CBE S1 CONECT S1 4 CBC OAB OAC NAX CONECT OAB 1 S1 CONECT OAC 1 S1 CONECT NAX 3 S1 CAZ H7 CONECT CAZ 3 NAX CAJ CAK CONECT CAJ 3 CAZ CAL H10 CONECT CAL 3 CAJ CBA H11 CONECT CAK 3 CAZ CAM H12 CONECT CAM 3 CAK CBA H13 CONECT CBA 3 CAL CAM CAY CONECT CAY 3 CBA OAA NBF CONECT OAA 1 CAY CONECT NBF 3 CAY CAQ CAR CONECT CAQ 4 NBF CAS H14 H15 CONECT CAS 4 CAQ NBG H16 H17 CONECT CAR 4 NBF CAT H18 H19 CONECT CAT 4 CAR NBG H20 H21 CONECT NBG 3 CAS CAT CBB CONECT CBB 3 NBG NAV CAP CONECT NAV 2 CBB CAH CONECT CAH 3 NAV CAG H22 CONECT CAG 3 CAH NAU H23 CONECT NAU 2 CAG CAP CONECT CAP 3 CBB NAU H24 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAD CONECT H6 1 CAF CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAM CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAH CONECT H23 1 CAG CONECT H24 1 CAP CONECT H7 1 NAX END HET NZT 56 HETNAM NZT N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)q HETNAM 2 NZT uinoline-8-sulfonamide FORMUL NZT C24 H22 N6 O3 S1 RESIDUE NZU 46 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 N6 CONECT C3 3 N2 C4 N10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 H5 CONECT N6 2 N2 C5 CONECT C7 3 C4 N8 N21 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C11 CONECT N10 2 C3 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N19 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 N19 HN18 CONECT N19 2 C15 N18 CONECT N21 3 C7 C22 HN21 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 S25 H24 H24A CONECT S25 4 C24 O26 O27 C28 CONECT O26 1 S25 CONECT O27 1 S25 CONECT C28 4 S25 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN18 1 N18 END HET NZU 46 HETNAM NZU 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propy HETNAM 2 NZU l]-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL NZU C17 H19 N7 O2 S1 RESIDUE O 1 END HET O 1 HETNAM O OXYGEN ATOM FORMUL O O1 RESIDUE O04 35 CONECT C1 3 N1 C2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 N2 C7 CONECT C2 3 C1 C3 C13 CONECT N2 2 O1 C6 CONECT O2 2 C7 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 C1 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 N2 C5 H6 CONECT C7 4 O1 O2 C11 H7 CONECT C8 4 O2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C7 C10 H11 H11A CONECT C12 3 C5 C13 H12 CONECT C13 3 C2 C12 H13 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET O04 35 HETNAM O04 (E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimi HETNAM 2 O04 damide FORMUL O04 C13 H17 N3 O2 RESIDUE O09 27 CONECT C1 3 N1 C2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 N2 C7 CONECT C2 3 C1 C3 C10 CONECT N2 2 O1 C6 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C1 HN3 CONECT O3 1 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N2 C5 H6 CONECT C7 4 O1 C8 H7 H7A CONECT C8 3 O2 O3 C7 CONECT C9 3 C5 C10 H9 CONECT C10 3 C2 C9 H10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 END HET O09 27 HETNAM O09 (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid FORMUL O09 C10 H11 N3 O3 RESIDUE O11 69 CONECT C14 3 C13 C15 H1 CONECT C13 3 C14 C10 C18 CONECT C1 4 C2 O01 H2 H3 CONECT C6 3 C5 C7 H4 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O03 C9 CONECT C3 4 C2 O03 H6 H7 CONECT C2 4 C1 C3 O02 H8 CONECT C7 3 C6 C8 C10 CONECT O01 2 C1 H9 CONECT O02 2 C2 H10 CONECT O03 2 C4 C3 CONECT C9 3 C4 C8 H11 CONECT C8 3 C7 C9 H12 CONECT C10 4 C13 C7 C11 C12 CONECT C11 4 C10 C25 H13 H14 CONECT C25 4 C11 H15 H16 H17 CONECT C12 4 C10 C26 H18 H19 CONECT C26 4 C12 H20 H21 H22 CONECT C15 3 C14 C16 H23 CONECT C18 3 C13 C17 H24 CONECT C17 3 C18 C16 H25 CONECT C16 3 C15 C17 O04 CONECT O04 2 C16 C19 CONECT C19 4 O04 C20 H26 H27 CONECT C20 4 C19 O05 C21 H28 CONECT O05 2 C20 H29 CONECT C21 4 C20 C22 C23 C24 CONECT C22 4 C21 H30 H31 H32 CONECT C23 4 C21 H33 H34 H35 CONECT C24 4 C21 H36 H37 H38 CONECT H1 1 C14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 O01 CONECT H10 1 O02 CONECT H11 1 C9 CONECT H12 1 C8 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C15 CONECT H24 1 C18 CONECT H25 1 C17 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 O05 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C24 END HET O11 69 HETNAM O11 (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 O11 phenyl)pentan-3-yl]phenoxy}propane-1,2-diol FORMUL O11 C26 H38 O5 RESIDUE O12 56 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG NE HD HDA CONECT NE 3 CD C1 HNE CONECT C1 3 NE O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HOXT 1 OXT END HET O12 56 HETNAM O12 N~5~-dodecanoyl-L-ornithine FORMUL O12 C17 H34 N2 O3 RESIDUE O13 39 CONECT O 2 N2 C7 CONECT C1 3 N1 C2 N4 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C14 CONECT N2 2 O C6 CONECT C3 3 C2 C4 H3 CONECT N3 3 C10 C11 C12 CONECT C4 3 C3 C5 H4 CONECT N4 2 C1 HN4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N2 C5 H6 CONECT C7 4 O C8 C12 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N3 C9 H10 H10A CONECT C11 4 N3 H11 H11A H11B CONECT C12 4 N3 C7 H12 H12A CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET O13 39 HETNAM O13 (E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimida HETNAM 2 O13 mide FORMUL O13 C14 H20 N4 O1 RESIDUE O14 39 CONECT O 2 N2 C7 CONECT C1 3 N1 C2 N4 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C14 CONECT N2 2 O C6 CONECT C3 3 C2 C4 H3 CONECT N3 3 C9 C10 C11 CONECT C4 3 C3 C5 H4 CONECT N4 2 C1 HN4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N2 C5 H6 CONECT C7 4 O C8 C12 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N3 C8 H9 H9A CONECT C10 4 N3 H10 H10A H10B CONECT C11 4 N3 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET O14 39 HETNAM O14 (E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimida HETNAM 2 O14 mide FORMUL O14 C14 H20 N4 O1 RESIDUE O15 33 CONECT C1 3 N1 C2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 N2 C7 CONECT C2 3 C1 C3 C12 CONECT N2 2 O1 C6 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C1 HN3 CONECT O3 1 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 N2 C5 H6 CONECT C7 4 O1 C8 C9 C10 CONECT C8 3 O2 O3 C7 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 3 C5 C12 H11 CONECT C12 3 C2 C11 H12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET O15 33 HETNAM O15 (E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylprop HETNAM 2 O15 anoic acid FORMUL O15 C12 H15 N3 O3 RESIDUE O16 50 CONECT O1 1 C1 CONECT C1 3 O1 N1 C24 CONECT N1 3 C1 N2 HN1 CONECT N2 3 N1 C2 HN2 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C22 CONECT N3 3 C5 N4 N6 CONECT N4 2 N3 C6 CONECT C6 3 N4 C7 N5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N5 2 C6 N6 CONECT N6 3 N3 N5 C15 CONECT C15 3 N6 N7 S1 CONECT N7 2 C15 C16 CONECT C16 3 N7 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 S1 CONECT S1 2 C15 C21 CONECT C22 3 C5 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C1 C3 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET O16 50 HETSYN O16 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) HETSYN 2 O16 TETRAZOLIUM CHLORIDE HETNAM O16 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYD HETNAM 2 O16 ROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2 HETNAM 3 O16 -IUM FORMUL O16 C24 H16 N7 O2 S1 1+ RESIDUE O19 61 CONECT O10 1 C9 CONECT C9 3 O10 C11 N8 CONECT C11 4 C9 C15 N12 H11 CONECT C15 4 C11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C11 C13 H12 CONECT N8 3 C9 C6 H8 CONECT C6 3 N8 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C7 3 C3 N20 C16 CONECT N20 2 C7 C19 CONECT C19 3 N20 N18 N21 CONECT N18 2 C19 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C7 C17 H16 CONECT N21 3 C19 C22 H21 CONECT C22 3 N21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 N28 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT N28 3 C25 C33 C29 CONECT C33 4 N28 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 N28 C30 H291 H292 CONECT H11 1 C11 CONECT H8 1 N8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H17 1 C17 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 END HET O19 61 HETNAM O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4 HETNAM 2 O19 -yl]phenyl]pyrrolidine-2-carboxamide FORMUL O19 C25 H28 N6 O2 RESIDUE O1C 84 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C28 4 C2 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET O1C 84 HETSYN O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H HETSYN 2 O1C YDROXYPROPYL)-,(1A,2A,3B,5Z,7E) HETNAM O1C 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL O1C C30 H50 O4 RESIDUE O1G 53 CONECT P 4 OP1 OP2 OP3 OP4 CONECT C3 3 O3 C9A C4A CONECT O3 2 C3 H1 CONECT C1' 4 C2' O3B O5' H2 CONECT N1' 2 C9A C6A CONECT C2' 4 C1' O2' C3' H3 CONECT O2' 2 C2' H4 CONECT C9A 3 C3 N1' C2A CONECT C2A 4 C9A H5 H6 H7 CONECT C3' 4 C2' N3' C4' H8 CONECT N3' 2 C3' C4B CONECT O3B 2 C1' H9 CONECT C4' 4 C3' O4' C5' H10 CONECT O4' 2 C4' H11 CONECT C4A 3 C3 C4B C5A CONECT C4B 3 N3' C4A H12 CONECT C5' 4 C4' O5' C6' H13 CONECT O5' 2 C1' C5' CONECT C5A 3 C4A C5T C6A CONECT C5T 4 C5A OP4 H14 H15 CONECT C6' 4 C5' OP5 H16 H17 CONECT C6A 3 N1' C5A H18 CONECT OP1 2 P H19 CONECT OP2 2 P H20 CONECT OP3 1 P CONECT OP4 2 P C5T CONECT OP5 2 C6' P' CONECT P' 4 OP5 OP6 OP7 OP8 CONECT OP6 2 P' H21 CONECT OP7 2 P' H22 CONECT OP8 1 P' CONECT H1 1 O3 CONECT H2 1 C1' CONECT H3 1 C2' CONECT H4 1 O2' CONECT H5 1 C2A CONECT H6 1 C2A CONECT H7 1 C2A CONECT H8 1 C3' CONECT H9 1 O3B CONECT H10 1 C4' CONECT H11 1 O4' CONECT H12 1 C4B CONECT H13 1 C5' CONECT H14 1 C5T CONECT H15 1 C5T CONECT H16 1 C6' CONECT H17 1 C6' CONECT H18 1 C6A xxCONECT H19 1 OP1 xxCONECT H20 1 OP2 xxCONECT H21 1 OP6 xxCONECT H22 1 OP7 END HET O1G 53 HETNAM O1G 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)me HETNAM 2 O1G thyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alph HETNAM 3 O1G a-D-glucopyranose FORMUL O1G C14 H22 N2 O13 P2 RESIDUE O1Z 46 CONECT C1 3 C2 C5 C6 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 2 C13 C14 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 C13 HN4 HN4A CONECT C5 3 C1 C4 C9 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N2 N4 C12 CONECT C14 3 S1 N2 N3 CONECT C15 4 N3 C16 C20 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C15 C19 H20 H20A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET O1Z 46 HETNAM O1Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthal HETNAM 2 O1Z en-2-yl)methanone FORMUL O1Z C20 H21 N3 O1 S1 RESIDUE O2 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET O2 2 HETNAM O2 OXYGEN MOLECULE FORMUL O2 O2 RESIDUE O22 37 CONECT O2 1 C15 CONECT C15 3 O2 N4 C12 CONECT N4 3 C15 H1 H2 CONECT C12 3 C15 C11 C13 CONECT C11 3 C12 C10 H3 CONECT C10 3 C11 C9 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C9 H6 CONECT C9 3 C10 C14 N3 CONECT N3 3 C9 C8 H7 CONECT C8 3 N3 C7 N5 CONECT C7 3 C8 C6 H8 CONECT C6 3 C7 N2 C4 CONECT N2 3 C6 H9 H10 CONECT C4 3 C6 C5 C3 CONECT C5 2 C4 N1 CONECT N1 1 C5 CONECT N5 2 C8 C3 CONECT C3 3 C4 N5 O1 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H11 H12 CONECT C1 4 C2 H13 H14 H15 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 N3 CONECT H8 1 C7 CONECT H9 1 N2 CONECT H10 1 N2 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 END HET O22 37 HETNAM O22 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamid HETNAM 2 O22 e FORMUL O22 C15 H15 N5 O2 RESIDUE O25 51 CONECT C1 3 C2 C14 C47 CONECT C2 4 C1 N5 H2 H2A CONECT N5 3 C2 C10 HN5 CONECT C10 4 N5 C13 H10 H10A CONECT C13 4 C10 H13 H13A H13B CONECT C14 3 C1 N16 H14 CONECT N16 3 C14 C17 N46 CONECT C17 4 N16 C20 H17 H17A CONECT C20 3 C17 N21 O45 CONECT N21 3 C20 C23 HN21 CONECT C23 3 N21 C24 S44 CONECT C24 3 C23 C25 C30 CONECT C25 3 C24 N26 O29 CONECT N26 3 C25 HN26 HN2A CONECT O29 1 C25 CONECT C30 3 C24 C31 C43 CONECT C31 4 C30 C34 H31 H31A CONECT C34 4 C31 C37 H34 H34A CONECT C37 4 C34 C40 H37 H37A CONECT C40 4 C37 C43 H40 H40A CONECT C43 3 C30 C40 S44 CONECT S44 2 C23 C43 CONECT O45 1 C20 CONECT N46 2 N16 C47 CONECT C47 3 C1 N46 C48 CONECT C48 4 C47 F49 F50 F51 CONECT F49 1 C48 CONECT F50 1 C48 CONECT F51 1 C48 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN21 1 N21 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 END HET O25 51 HETNAM O25 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyra HETNAM 2 O25 zol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothioph HETNAM 3 O25 ene-3-carboxamide FORMUL O25 C18 H22 F3 N5 O2 S1 RESIDUE O26 57 CONECT C1 3 C2 C25 C26 CONECT C2 3 C1 C3 N7 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 H5 H5A H5B CONECT C6 4 C3 H6 H6A H6B CONECT N7 2 C2 N8 CONECT N8 3 N7 C9 C25 CONECT C9 4 N8 C10 H9 H9A CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 S14 C21 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C20 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C15 C19 C21 CONECT C21 3 C13 C20 C22 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 HN24 HN2A CONECT C25 3 C1 N8 H25 CONECT C26 4 C1 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 H28 H28A H28B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET O26 57 HETNAM O26 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1- HETNAM 2 O26 yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3- HETNAM 3 O26 carboxamide FORMUL O26 C20 H29 N5 O2 S1 RESIDUE O27 62 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 N7 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT C22 3 C27 C21 C18 CONECT O28 1 C27 CONECT S19 2 C20 C18 CONECT C27 3 C22 O28 N29 CONECT N17 3 C15 C18 HN17 CONECT C21 3 C22 C20 C23 CONECT C20 3 S19 C21 C26 CONECT C18 3 C22 S19 N17 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C20 C25 H26 H26A CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C34 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C30 C33 H34 H34A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET O27 62 HETNAM O27 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6 HETNAM 2 O27 ,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tet HETNAM 3 O27 rahydro-1-benzothiophene-3-carboxamide FORMUL O27 C23 H28 F3 N5 O2 S1 RESIDUE O28 50 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 N7 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 C22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 C26 CONECT C21 3 C20 C22 C23 CONECT C22 3 C18 C21 C27 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C20 C25 H26 H26A CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 END HET O28 50 HETNAM O28 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol- HETNAM 2 O28 1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene- HETNAM 3 O28 3-carboxamide FORMUL O28 C19 H21 F3 N4 O2 S1 RESIDUE O29 64 CONECT O1 1 C2 CONECT C2 3 O1 N3 C4 CONECT N3 3 C2 C30 HN3 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 C10 H6 H6A CONECT C7 3 C5 C8 S11 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C6 C9 H10 H10A CONECT S11 2 C7 C12 CONECT C12 3 C4 S11 N13 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 N18 C24 CONECT N18 2 N17 C19 CONECT C19 3 N18 C20 C25 CONECT C20 4 C19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 3 N17 C25 C27 CONECT C25 3 C19 C24 C26 CONECT C26 4 C25 C29 H26 H26A CONECT C27 4 C24 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C26 C28 H29 H29A CONECT C30 4 N3 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET O29 64 HETNAM O29 N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5 HETNAM 2 O29 ,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-t HETNAM 3 O29 etrahydro-1-benzothiophene-3-carboxamide FORMUL O29 C23 H30 F3 N5 O2 S1 RESIDUE O2C 34 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' xxCONECT HOP3 1 O3P END HET O2C 34 HETNAM O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL O2C C9 H14 N3 O7 P1 RESIDUE O2G 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM1 CM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM1 4 N2 HM1 HM1A HM1B CONECT CM2 4 N2 HM2 HM2A HM2B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT OP3 2 P HP3 xxCONECT HP3 1 OP3 xxCONECT HP1 1 OP1 END HET O2G 43 HETNAM O2G 2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOS HETNAM 2 O2G INE FORMUL O2G C12 H18 N5 O7 P1 RESIDUE O2N 78 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C15 H3 CONECT C4 3 C2 C19 H4 CONECT C5 3 C10 C20 H5 CONECT C6 3 C11 C17 H6 CONECT C7 3 C12 C17 H7 CONECT C8 3 C13 C18 H8 CONECT C9 3 C14 C18 H9 CONECT C10 3 C5 C21 H10 CONECT C11 3 C6 C23 H11 CONECT C12 3 C7 C23 H12 CONECT C13 3 C8 C24 H13 CONECT C14 3 C9 C24 H14 CONECT C15 3 C3 C19 C27 CONECT C16 3 C20 C22 C28 CONECT C17 3 C6 C7 C35 CONECT C18 3 C8 C9 C35 CONECT C19 3 C4 C15 C32 CONECT C20 3 C5 C16 C33 CONECT C21 3 C10 C22 O41 CONECT C22 3 C16 C21 O42 CONECT C23 3 C11 C12 O43 CONECT C24 3 C13 C14 O44 CONECT C25 3 C26 H251 H252 CONECT C26 3 C25 C34 H26 CONECT C27 3 C15 N36 O39 CONECT C28 3 C16 O38 O40 CONECT C29 4 O41 O42 H291 H292 CONECT C30 4 O43 H301 H302 H303 CONECT C31 4 O44 H311 H312 H313 CONECT C32 4 C19 N37 H321 H322 CONECT C33 4 C20 N37 H331 H332 CONECT C34 4 C26 N37 H341 H342 CONECT C35 4 C17 C18 N36 H35 CONECT N36 3 C27 C35 H36 CONECT N37 3 C32 C33 C34 CONECT O38 2 C28 H38 CONECT O39 1 C27 CONECT O40 1 C28 CONECT O41 2 C21 C29 CONECT O42 2 C22 C29 CONECT O43 2 C23 C30 CONECT O44 2 C24 C31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H35 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 N36 CONECT H38 1 O38 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET O2N 78 HETNAM O2N 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(p HETNAM 2 O2N rop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxyl HETNAM 3 O2N ic acid FORMUL O2N C35 H34 N2 O7 RESIDUE O2W 52 CONECT CAA 4 OAQ HAA HAAA HAAB CONECT NAB 3 CAW HNAB HNAA CONECT OAC 1 CAS CONECT OAD 1 CAT CONECT OAE 1 CAU CONECT OAF 1 CAV CONECT CAG 4 CAH CAY HAG HAGA CONECT CAH 4 CAG CBC HAH HAHA CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAO CAY HAM HAMA CONECT CAN 4 OAR CAS HAN HANA CONECT CAO 4 CAM CBC HAO HAOA CONECT NAP 3 CAT CBC HNAP CONECT OAQ 2 CAA CAS CONECT OAR 2 CAN CAT CONECT CAS 3 OAC CAN OAQ CONECT CAT 3 OAD NAP OAR CONECT CAU 3 OAE CAZ NBB CONECT CAV 3 OAF CBA NBB CONECT CAW 3 NAB CAI CAJ CONECT CAX 3 CAK CAL NBB CONECT CAY 4 CAG CAM CAZ HAY CONECT CAZ 4 CAU CAY CBA HAZ CONECT CBA 4 CAV CAZ CBC HBA CONECT NBB 3 CAU CAV CAX CONECT CBC 4 CAH CAO NAP CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET O2W 52 HETNAM O2W methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooc HETNAM 2 O2W tahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetat HETNAM 3 O2W e FORMUL O2W C20 H23 N3 O6 RESIDUE O30 61 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 N7 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 C22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 C26 CONECT C21 3 C20 C22 C23 CONECT C22 3 C18 C21 C27 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C20 C25 H26 H26A CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET O30 61 HETNAM O30 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetr HETNAM 2 O30 ahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro HETNAM 3 O30 -1-benzothiophene-3-carboxamide FORMUL O30 C22 H28 F3 N5 O2 S1 RESIDUE O33 99 CONECT C30 3 C31 N5 H30 CONECT C31 3 C30 C28 H31 CONECT C28 3 C31 C27 C23 CONECT C27 3 C28 C29 C26 CONECT C29 3 C27 N5 H29 CONECT C23 3 C28 C24 O6 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C21 4 C1 O6 H211 H212 CONECT C1 3 C21 O5 N1 CONECT N5 2 C30 C29 CONECT O6 2 C23 C21 CONECT O5 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C20 C3 H2 CONECT C20 4 C2 S2 H201 H202 CONECT S2 2 C20 C22 CONECT C22 4 S2 H221 H222 H223 CONECT C3 3 C2 O3 N2 CONECT O3 1 C3 CONECT C6 3 O2 C5 N3 CONECT N2 3 C3 C4 HN2 CONECT O2 1 C6 CONECT C5 4 C6 C4 O1 H5 CONECT C8 3 C7 C9 C13 CONECT C7 4 C8 C4 H71 H72 CONECT C11 3 C10 C12 H11 CONECT C4 4 N2 C5 C7 H4 CONECT O1 2 C5 HO1 CONECT C9 3 C8 C10 H9 CONECT C13 3 C8 C12 H13 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C17 3 O4 C16 N4 CONECT N3 3 C6 C16 C14 CONECT O4 1 C17 CONECT C16 4 C17 N3 C15 H16 CONECT C15 4 C16 C18 C19 S1 CONECT C14 4 N3 S1 H141 H142 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C15 H191 H192 H193 CONECT S1 2 C15 C14 CONECT N4 3 C17 C32 HN4 CONECT O7 2 C36 HO7 CONECT C32 4 N4 C33 C36 H32 CONECT C33 3 C32 C37 C34 CONECT C37 3 C33 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C36 4 O7 C32 C35 H36 CONECT C34 3 C33 C40 C35 CONECT C40 3 C34 C39 H40 CONECT C39 3 C38 C40 H39 CONECT C35 4 C36 C34 H351 H352 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H351 1 C35 CONECT H352 1 C35 END HET O33 99 HETSYN O33 KNI-10033 HETNAM O33 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 O33 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]- HETNAM 3 O33 S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimet HETNAM 4 O33 hyl-1,3-thiazolidine-4-carboxamide FORMUL O33 C40 H45 N5 O7 S2 RESIDUE O3N 78 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C26 CONECT C10 3 C5 C8 C27 CONECT C11 3 C6 C12 O40 CONECT C12 3 C8 C11 O39 CONECT C13 3 C14 H131 H132 CONECT C14 3 C13 C28 H14 CONECT C15 3 C7 N32 O36 CONECT C16 3 C8 O34 O37 CONECT C17 3 C29 O35 O38 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 C21 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C19 C24 H211 H212 CONECT C22 4 C20 C24 H221 H222 CONECT C23 4 C25 O39 H231 H232 CONECT C24 4 C21 C22 C30 H24 CONECT C25 4 C23 C31 O40 H25 CONECT C26 4 C9 N33 H261 H262 CONECT C27 4 C10 N33 H271 H272 CONECT C28 4 C14 N33 H281 H282 CONECT C29 4 C17 C31 H291 H292 CONECT C30 4 C24 N32 H301 H302 CONECT C31 4 C25 C29 H311 H312 CONECT N32 3 C15 C30 H32 CONECT N33 3 C26 C27 C28 CONECT O34 2 C16 H34 CONECT O35 2 C17 H35 CONECT O36 1 C15 CONECT O37 1 C16 CONECT O38 1 C17 CONECT O39 2 C12 C23 CONECT O40 2 C11 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 N32 CONECT H34 1 O34 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H35 1 O35 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET O3N 78 HETNAM O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carba HETNAM 2 O3N moyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1 HETNAM 3 O3N ,4-benzodioxine-5-carboxylic acid FORMUL O3N C31 H38 N2 O7 RESIDUE O40 58 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 N8 CONECT N8 2 O7 C9 CONECT C9 3 C5 N8 C14 CONECT C10 3 C13 C42 H10 CONECT O11 2 C2 C15 CONECT C12 4 C3 C17 H12 H12A CONECT C13 3 C10 C16 H13 CONECT C14 4 C9 F38 F39 F40 CONECT C15 4 O11 C26 H15 H15A CONECT C16 3 C13 C18 C32 CONECT C17 4 C12 C20 H17 H17A CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C42 H19 CONECT C20 4 C17 H20 H20A H20B CONECT N21 3 C22 C23 C29 CONECT C22 4 N21 H22 H22A H22B CONECT C23 3 N21 N24 O33 CONECT N24 3 C23 C42 HN24 CONECT C26 4 C15 C29 H26 H26A CONECT C29 4 N21 C26 H29 H29A CONECT O30 1 C32 CONECT C32 3 C16 O30 O34 CONECT O33 1 C23 CONECT O34 2 C32 HO34 CONECT F38 1 C14 CONECT F39 1 C14 CONECT F40 1 C14 CONECT C42 3 C10 C19 N24 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO34 1 O34 END HET O40 58 HETNAM O40 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benziso HETNAM 2 O40 xazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid FORMUL O40 C23 H24 F3 N3 O5 RESIDUE O47 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT N11 2 C12 C16 CONECT C12 3 C5 N11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C17 CONECT N15 2 C14 C16 CONECT C16 3 N11 N15 C25 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C3 N21 O22 CONECT N21 3 C20 C23 C24 CONECT O22 1 C20 CONECT C23 4 N21 H23 H23A H23B CONECT C24 4 N21 H24 H24A H24B CONECT C25 3 C16 N26 H25 CONECT N26 2 C25 HN26 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT HN26 1 N26 END HET O47 45 HETNAM O47 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dime HETNAM 2 O47 thyl-5-(trifluoromethyl)benzamide FORMUL O47 C18 H19 F3 N4 O1 RESIDUE O48 38 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 S1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET O48 38 HETSYN O48 n-decyl sulfamate HETNAM O48 decyl sulfamate FORMUL O48 C10 H23 N1 O3 S1 RESIDUE O4M 13 CONECT MN 4 O4 O3 O2 O1 CONECT O4 3 MN HO41 HO42 CONECT O3 3 MN HO31 HO32 CONECT O2 3 MN HO21 HO22 CONECT O1 3 MN HO11 HO12 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET O4M 13 HETNAM O4M MANGANESE TETRAHYDRATE ION FORMUL O4M H8 Mn1 O4 2+ RESIDUE O4N 73 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C21 CONECT C12 3 C15 C17 C22 CONECT C13 3 C6 C7 C31 CONECT C14 3 C4 C11 C26 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 O37 CONECT C17 3 C12 C16 O38 CONECT C18 3 C9 C10 O39 CONECT C19 3 C20 H191 H192 CONECT C20 3 C19 C28 H20 CONECT C21 3 C11 N32 O35 CONECT C22 3 C12 O34 O36 CONECT C23 4 O37 O38 H231 H232 CONECT C24 4 C29 H241 H242 H243 CONECT C25 4 O39 H251 H252 H253 CONECT C26 4 C14 N33 H261 H262 CONECT C27 4 C15 N33 H271 H272 CONECT C28 4 C20 N33 H281 H282 CONECT C29 4 C24 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C13 C30 N32 H31 CONECT N32 3 C21 C31 H32 CONECT N33 3 C26 C27 C28 CONECT O34 2 C22 H34 CONECT O35 1 C21 CONECT O36 1 C22 CONECT O37 2 C16 C23 CONECT O38 2 C17 C23 CONECT O39 2 C18 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 N32 CONECT H34 1 O34 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 END HET O4N 73 HETNAM O4N 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL HETNAM 2 O4N ]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CA HETNAM 3 O4N RBOXYLIC ACID FORMUL O4N C31 H34 N2 O6 RESIDUE O58 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 N11 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 2 N7 N10 CONECT CL12 1 C3 CONECT C13 4 C5 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 C18 HN16 CONECT O17 1 C15 CONECT C18 4 N16 C19 C28 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C35 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C18 C29 H28 H28A CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C25 C36 H35 H35A CONECT C36 3 C35 O37 O38 CONECT O37 2 C36 HO37 CONECT O38 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO37 1 O37 END HET O58 63 HETNAM O58 {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoy HETNAM 2 O58 l}-L-phenylalanyl)amino]phenyl}acetic acid FORMUL O58 C27 H25 Cl1 N6 O4 RESIDUE O59 38 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 S2 HN2 HN2A CONECT O2 1 S1 CONECT S2 4 N2 O4 O5 O6 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 S2 C8 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 S2 CONECT C6 4 C5 C7 H6 H6A CONECT O6 1 S2 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 O4 C7 H8 H8A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET O59 38 HETSYN O59 1,8-Octanediol disulfamate HETNAM O59 octane-1,8-diyl disulfamate FORMUL O59 C8 H20 N2 O6 S2 RESIDUE O5U 71 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C16 CONECT C9 3 C4 C8 C18 CONECT C10 3 C5 C7 C21 CONECT C11 3 C6 C12 O37 CONECT C12 3 C7 C11 O36 CONECT C13 3 C7 O31 O33 CONECT C14 3 C22 N29 O34 CONECT C15 3 C23 O32 O35 CONECT C16 4 C8 C19 H161 H162 CONECT C17 4 C20 O36 H171 H172 CONECT C18 4 C9 C19 C21 H18 CONECT C19 4 C16 C18 N29 H19 CONECT C20 4 C17 C24 O37 H20 CONECT C21 4 C10 C18 H211 H212 CONECT C22 4 C14 C25 H221 H222 CONECT C23 4 C15 C24 H231 H232 CONECT C24 4 C20 C23 H241 H242 CONECT C25 4 C22 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N30 H281 H282 CONECT N29 3 C14 C19 H29 CONECT N30 3 C28 H301 H302 CONECT O31 2 C13 H31 CONECT O32 2 C15 H32 CONECT O33 1 C13 CONECT O34 1 C14 CONECT O35 1 C15 CONECT O36 2 C12 C17 CONECT O37 2 C11 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 O31 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H29 1 N29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 O32 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 N30 CONECT H302 1 N30 END HET O5U 71 HETNAM O5U (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro- HETNAM 2 O5U 1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih HETNAM 3 O5U ydro-1,4-benzodioxine-5-carboxylic acid FORMUL O5U C28 H34 N2 O7 RESIDUE O60 44 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 S2 HN2 HN2A CONECT O2 1 S1 CONECT S2 4 N2 O4 O5 O6 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 S2 C10 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 S2 CONECT C6 4 C5 C7 H6 H6A CONECT O6 1 S2 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O4 C9 H10 H10A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET O60 44 HETSYN O60 1,10-decanediol disulfamate HETNAM O60 decane-1,10-diyl disulfamate FORMUL O60 C10 H24 N2 O6 S2 RESIDUE O61 63 CONECT C20 3 C21 O22 N19 CONECT C21 3 C20 C23 C25 CONECT O22 1 C20 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 C27 S31 CONECT C27 3 C24 C26 N28 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O32 CONECT C30 4 C29 S31 H30 H30A CONECT S31 2 C26 C30 CONECT O32 1 C29 CONECT N19 3 C20 C17 HN19 CONECT C17 4 N19 C16 C18 H17 CONECT C16 3 C17 O39 N15 CONECT O39 1 C16 CONECT C18 4 C17 C33 H18 H18A CONECT C33 3 C18 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C38 3 C33 C37 H38 CONECT C35 3 C34 C36 H35 CONECT C37 3 C38 C36 H37 CONECT C36 3 C35 C37 H36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT C13 4 C5 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C16 C14 HN15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN19 1 N19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 END HET O61 63 HETNAM O61 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethy HETNAM 2 O61 l}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2 HETNAM 3 O61 H-1,4-benzothiazine-7-carboxamide FORMUL O61 C27 H24 Cl1 N7 O3 S1 RESIDUE O62 60 CONECT C2 3 C3 C6 O1 CONECT C3 3 C2 C4 C37 CONECT C4 3 C3 N5 C9 CONECT C6 4 C2 C7 C8 H6 CONECT C10 3 C11 C9 CL15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 CL16 CONECT C22 3 C19 C21 C23 CONECT C24 3 C25 C27 C23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C27 3 C24 C28 C32 CONECT C34 3 C20 O35 O36 CONECT C37 4 C3 O33 H37 H37A CONECT O1 2 C2 N5 CONECT N5 2 C4 O1 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 3 C4 C10 C14 CONECT CL15 1 C10 CONECT CL16 1 C14 CONECT C17 3 C18 C20 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C22 C18 H19 CONECT C20 3 C34 C17 C21 CONECT C21 3 C22 C26 C20 CONECT C23 3 C22 C24 H23 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C37 C30 CONECT O35 1 C34 CONECT O36 2 C34 HO36 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO36 1 O36 END HET O62 60 HETNAM O62 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol HETNAM 2 O62 -4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid FORMUL O62 C30 H23 Cl2 N1 O4 RESIDUE O64 30 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT C8 3 C5 N9 O10 CONECT N9 3 C8 C11 HN9 CONECT O10 1 C8 CONECT C11 4 N9 C12 C14 H11 CONECT C12 3 C11 O13 H12 CONECT O13 1 C12 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C1 F17 F18 F19 CONECT F17 1 C16 CONECT F18 1 C16 CONECT F19 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET O64 30 HETNAM O64 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)ben HETNAM 2 O64 zamide FORMUL O64 C12 H11 Cl1 F3 N1 O2 RESIDUE O73 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT O10 2 C3 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 N14 C21 CONECT N14 3 C13 C15 C22 CONECT C15 3 N14 C16 C17 CONECT C16 3 C12 C15 C20 CONECT C17 3 C15 C18 O23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N25 CONECT C20 3 C16 C19 O24 CONECT C21 4 C13 H21 H21A H21B CONECT C22 4 N14 H22 H22A H22B CONECT O23 1 C17 CONECT O24 1 C20 CONECT N25 3 C19 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 HN30 HN3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET O73 54 HETNAM O73 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy HETNAM 2 O73 )methyl]-1H-indole-4,7-dione FORMUL O73 C21 H24 N4 O5 RESIDUE O74 39 CONECT CL 1 CAB CONECT CAB 3 CL CAC CAE CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAG HAD CONECT CAG 3 CAD CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAB CAF NAJ CONECT NAJ 3 CAE C6 H14 CONECT C6 3 NAJ N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAI C4 CONECT CAI 3 C5 CAH HAI CONECT CAH 3 CAI CAK HAH CONECT CAK 3 CAH CAO HAK CONECT CAO 3 CAK C4 HAO CONECT C4 3 C5 CAO N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 CAS CONECT CAS 3 C2 CAT CAV CONECT CAT 3 CAS CAW HAT CONECT CAW 3 CAT CAY HAW1 CONECT CAY 3 CAW CAX HAY CONECT CAX 3 CAY CAV HAX CONECT CAV 3 CAS CAX OAU CONECT OAU 1 CAV CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAW1 1 CAW CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT H3 1 N3 CONECT H14 1 NAJ END HET O74 39 HETNAM O74 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohex HETNAM 2 O74 a-2,4-dien-1-one FORMUL O74 C20 H14 Cl1 N3 O1 RESIDUE O75 64 CONECT C1 3 N2 C6 C12 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 2 C3 N8 CONECT N8 1 C7 CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 4 C16 F19 F20 F21 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT C22 3 C14 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C32 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 4 N24 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 C36 CONECT C35 4 N34 H35 H35A H35B CONECT C36 4 N34 H36 H36A H36B CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET O75 64 HETNAM O75 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimet HETNAM 2 O75 hylamino)ethyl]-5-(trifluoromethyl)benzamide FORMUL O75 C27 H28 F3 N5 O1 RESIDUE O7E 43 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1 CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H11 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 C8 CONECT C8 4 O72 C9 H13 H14 CONECT C9 4 C8 H15 H16 H17 CONECT H1 1 O1P CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 N3 CONECT H12 1 C5 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 END HET O7E 43 HETNAM O7E 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate) FORMUL O7E C12 H17 N2 O11 P1 RESIDUE O7M 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1 CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H11 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 C8 CONECT C8 4 O72 H15 H16 H17 CONECT H1 1 O1P CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 N3 CONECT H12 1 C5 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 END HET O7M 40 HETNAM O7M 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate) FORMUL O7M C11 H15 N2 O11 P1 RESIDUE O7U 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 P4 HN3 CONECT N4 3 P4 HN4 HN4A CONECT O4 1 P4 CONECT P4 4 N3 N4 O4 C5 CONECT C5 3 P4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET O7U 15 HETNAM O7U (2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-on HETNAM 2 O7U e 2-oxide FORMUL O7U C3 H6 N3 O2 P1 RESIDUE O8A 40 CONECT C1 3 N1 C2 C6 CONECT F1 1 C8 CONECT N1 2 C1 C7 CONECT O1 2 C5 C8 CONECT S1 2 C10 C11 CONECT C2 3 C1 N2 C3 CONECT F2 1 C8 CONECT N2 3 C2 C7 C10 CONECT O2 1 C14 CONECT C3 3 C2 C4 H3 CONECT F3 1 C8 CONECT N3 3 C14 C15 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 C9 CONECT C8 4 F1 O1 F2 F3 CONECT C9 4 C7 H9 H9A H9B CONECT C10 3 S1 N2 C13 CONECT C11 3 S1 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT C14 3 O2 N3 C11 CONECT C15 4 N3 C16 C17 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C15 C16 H17 H17A CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET O8A 40 HETNAM O8A N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzi HETNAM 2 O8A midazol-1-yl]thiophene-2-carboxamide FORMUL O8A C17 H14 F3 N3 O2 S1 RESIDUE O8B 48 CONECT C11 4 C10 H11 H11A H11B CONECT C10 3 C11 C01 C09 CONECT C01 3 C10 C03 H01 CONECT C03 3 C01 C05 H03 CONECT C05 3 C03 C07 H05 CONECT C07 3 C05 C09 H07 CONECT C09 3 C10 C07 O15 CONECT O15 2 C09 C16 CONECT C16 4 O15 C19 H16 H16A CONECT C19 3 C16 O22 N20 CONECT O22 1 C19 CONECT N20 3 C19 C23 HN20 CONECT C23 3 N20 C24 C28 CONECT C24 3 C23 C31 H24 CONECT C28 3 C23 C26 H28 CONECT C26 3 C28 C30 H26 CONECT C30 3 C26 N34 C31 CONECT N34 2 C30 N33 CONECT C31 3 C24 C30 N32 CONECT N32 2 C31 N33 CONECT N33 3 N34 N32 C35 CONECT C35 3 N33 C36 C43 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 3 C38 C45 C41 CONECT C45 4 C40 H45 H45A H45B CONECT C41 3 C40 C43 H41 CONECT C43 3 C35 C41 H43 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H01 1 C01 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H41 1 C41 CONECT H43 1 C43 END HET O8B 48 HETNAM O8B 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriaz HETNAM 2 O8B ol-5-yl]acetamide FORMUL O8B C22 H20 N4 O2 RESIDUE O8G 36 CONECT C1 4 C4 C14 H1 H1A CONECT C4 4 C1 N7 H4 H4A CONECT N7 3 C4 C8 C16 CONECT C8 4 N7 C11 H8 H8A CONECT C11 4 C8 C14 H11 H11A CONECT C14 4 C1 C11 C22 H14 CONECT C16 3 N7 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N34 H18 H18A CONECT N21 2 C22 C25 CONECT C22 3 C14 N21 O23 CONECT O23 2 C22 N24 CONECT N24 2 O23 C25 CONECT C25 3 N21 N24 C26 CONECT C26 3 C25 C27 S33 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C29 S33 H31 CONECT S33 2 C26 C31 CONECT N34 2 C18 N36 CONECT N36 2 N34 N37 CONECT N37 1 N36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 END HET O8G 36 HETSYN O8G 2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-pi HETSYN 2 O8G peridin-1-yl]-ethanone HETNAM O8G 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl HETNAM 2 O8G )piperidine FORMUL O8G C13 H14 N6 O2 S1 RESIDUE O8H 58 CONECT C07 3 C05 C09 H07 CONECT C05 3 C07 C04 H05 CONECT C04 3 C05 I01 C02 CONECT I01 1 C04 CONECT C02 3 C04 C10 H02 CONECT C10 3 C02 C09 H10 CONECT C09 3 C07 C10 S12 CONECT S12 4 C09 O13 O16 N14 CONECT O13 1 S12 CONECT O16 1 S12 CONECT N14 3 S12 C17 HN14 CONECT C17 4 N14 C20 H17 H17A CONECT C20 3 C17 C24 N21 CONECT C24 3 C20 N23 H24 CONECT N21 2 C20 N22 CONECT N22 2 N21 N23 CONECT N23 3 C24 N22 C26 CONECT C26 4 N23 C29 H26 H26A CONECT C29 3 C26 O31 N30 CONECT O31 1 C29 CONECT N30 3 C29 C43 C32 CONECT C43 4 N30 C40 H43 H43A CONECT C40 4 C43 C38 H40 H40A CONECT C32 4 N30 C35 H32 H32A CONECT C35 4 C32 C38 H35 H35A CONECT C38 4 C40 C35 C46 H38 CONECT C46 3 C38 N50 O47 CONECT N50 2 C46 C49 CONECT O47 2 C46 N48 CONECT N48 2 O47 C49 CONECT C49 3 N50 N48 C51 CONECT C51 3 C49 C52 S58 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C56 H54 CONECT C56 3 C54 S58 H56 CONECT S58 2 C51 C56 CONECT H07 1 C07 CONECT H05 1 C05 CONECT H02 1 C02 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H38 1 C38 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H56 1 C56 END HET O8H 58 HETNAM O8H 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiaz HETNAM 2 O8H ol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)met HETNAM 3 O8H hyl]benzenesulfonamide FORMUL O8H C22 H22 I1 N7 O4 S2 RESIDUE O8K 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 C11 H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C2 C19 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET O8K 48 HETNAM O8K (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot HETNAM 2 O8K etradeca-4,9-dien-1-one FORMUL O8K C17 H28 O3 RESIDUE O8M 46 CONECT O2 1 C4 CONECT C4 3 O2 C5 N1 CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT N1 3 C4 HN1 HN1A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET O8M 46 HETSYN O8M 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methylad HETSYN 2 O8M enosine HETNAM O8M 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3 HETNAM 2 O8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]a HETNAM 3 O8M cetamide FORMUL O8M C14 H21 N7 O4 RESIDUE O90 53 CONECT C1 3 C2 C8 C47 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C5 CL46 CONECT C5 3 C4 C6 S10 CONECT C6 3 C5 C8 H6 CONECT C8 3 C1 C6 H8 CONECT S10 2 C5 C11 CONECT C11 4 S10 C14 H11 H11A CONECT C14 4 C11 C17 H14 H14A CONECT C17 4 C14 O20 H17 H17A CONECT O20 2 C17 C21 CONECT C21 3 O20 C22 C27 CONECT C22 3 C21 C23 C36 CONECT C23 3 C22 C24 O31 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C27 H25 CONECT C27 3 C21 C25 H27 CONECT C29 3 C24 N30 C32 CONECT N30 2 C29 O31 CONECT O31 2 C23 N30 CONECT C32 4 C29 F33 F34 F35 CONECT F33 1 C32 CONECT F34 1 C32 CONECT F35 1 C32 CONECT C36 4 C22 C39 H36 H36A CONECT C39 4 C36 C42 H39 H39A CONECT C42 4 C39 H42 H42A H42B CONECT CL46 1 C4 CONECT C47 4 C1 C50 H47 H47A CONECT C50 3 C47 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT HO52 1 O52 END HET O90 53 HETNAM O90 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benz HETNAM 2 O90 isoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid FORMUL O90 C22 H21 Cl1 F3 N1 O4 S1 RESIDUE O92 44 CONECT C12 4 N3 H121 H122 H123 CONECT N3 3 C12 C6 H3 CONECT C6 3 N3 O1 C4 CONECT O1 1 C6 CONECT C4 3 C6 N2 C3 CONECT N2 2 C4 C1 CONECT C3 3 C4 N4 N1 CONECT N4 3 C3 H41N H42N CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 H2 CONECT C1 3 N2 C2 C5 CONECT C5 3 C1 C11 C7 CONECT C11 3 C5 C10 H11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C11 C9 S1 CONECT S1 4 C10 O2 O3 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N5 3 S1 C14 H5 CONECT C14 3 N5 C17 C13 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C15 H18 CONECT C15 3 C18 C16 H15 CONECT C16 3 C15 F2 C13 CONECT F2 1 C16 CONECT C13 3 C14 C16 F1 CONECT F1 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 N3 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 N5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H15 1 C15 END HET O92 44 HETNAM O92 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PH HETNAM 2 O92 ENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE FORMUL O92 C18 H14 Cl1 F2 N5 O3 S1 RESIDUE O96 47 CONECT N1 3 C4 HN1 HN1A CONECT C4 3 N1 C5 O47 CONECT C5 3 C4 C6 O46 CONECT C6 4 C5 N8 C39 H6 CONECT N8 3 C6 C10 HN8 CONECT C10 3 N8 C11 O38 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C17 O24 CONECT C17 3 C16 C18 C20 CONECT C18 3 C11 C17 CL19 CONECT CL19 1 C18 CONECT C20 4 C17 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT O24 2 C16 C25 CONECT C25 4 O24 C28 H25 H25A CONECT C28 3 C25 N29 C36 CONECT N29 2 C28 C30 CONECT C30 3 N29 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C28 C34 H36 CONECT O38 1 C10 CONECT C39 4 C6 C42 H39 H39A CONECT C42 4 C39 H42 H42A H42B CONECT O46 1 C5 CONECT O47 1 C4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET O96 47 HETNAM O96 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(py HETNAM 2 O96 ridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide FORMUL O96 C19 H17 Cl1 F3 N3 O4 RESIDUE OA1 22 CONECT BR1 1 C7 CONECT C7 3 BR1 C3 C11 CONECT C3 3 C7 C1 H3 CONECT C11 3 C7 C8 H11 CONECT C8 3 C11 C4 H8 CONECT C4 3 C8 C1 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 O6 C5 CONECT O6 1 C2 CONECT C5 3 C2 O10 C9 CONECT O10 2 C5 C14 CONECT C14 3 O10 N15 N13 CONECT N15 3 C14 H151 H152 CONECT N13 2 C14 C9 CONECT C9 3 C5 N13 H9 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H151 1 N15 CONECT H152 1 N15 END HET OA1 22 HETNAM OA1 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE FORMUL OA1 C10 H7 Br1 N2 O2 RESIDUE OA2 40 CONECT O2 1 C1 CONECT C1 3 O2 C3 N13 CONECT C3 3 C1 O4 C5 CONECT O4 2 C3 C6 CONECT C6 3 O4 N8 N7 CONECT N8 3 C6 H81N H82N CONECT N7 2 C6 C5 CONECT C5 3 C3 N7 H5 CONECT N13 3 C1 C10 C16 CONECT C10 4 N13 C9 H101 H102 CONECT C9 3 C10 C11 C12 CONECT C11 3 C9 C14 H11 CONECT C14 3 C11 C17 H14 CONECT C17 3 C14 C15 H17 CONECT C15 3 C17 C12 H15 CONECT C12 3 C9 C15 H12 CONECT C16 4 N13 C18 H161 H162 CONECT C18 3 C16 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C18 C22 H20 CONECT H5 1 C5 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H22 1 C22 END HET OA2 40 HETNAM OA2 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE FORMUL OA2 C18 H17 N3 O2 RESIDUE OA3 27 CONECT O8 1 C3 CONECT C3 3 O8 C7 C1 CONECT C7 4 C3 C11 H71C H72C CONECT C11 4 C7 C38 C40 C5 CONECT C38 4 C11 H381 H382 H383 CONECT C40 4 C11 H401 H402 H403 CONECT C5 4 C11 C2 H51C H52C CONECT C2 3 C5 N6 C1 CONECT N6 2 C2 C12 CONECT C12 3 N6 N9 H12 CONECT N9 2 C12 C4 CONECT C4 3 N9 C1 N10 CONECT C1 3 C3 C2 C4 CONECT N10 3 C4 H101 H102 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H12 1 C12 CONECT H101 1 N10 CONECT H102 1 N10 END HET OA3 27 HETNAM OA3 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one FORMUL OA3 C10 H13 N3 O1 RESIDUE OA4 33 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H71N H72N CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 CAP CONECT C13 3 C2 C12 C10 CONECT N14 3 C5 H141 H142 CONECT C26 3 C27 C25 H26 CONECT C27 3 C26 C22 H27 CONECT C10 4 C13 H101 H102 H103 CONECT C22 3 C27 C23 H22 CONECT C23 3 C22 CAP H23 CONECT CAP 3 C12 C23 C25 CONECT C25 3 C26 CAP H25 CONECT H8 1 C8 CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 END HET OA4 33 HETNAM OA4 5-methyl-6-phenylquinazoline-2,4-diamine FORMUL OA4 C15 H14 N4 RESIDUE OA5 31 CONECT N10 3 C6 H101 H102 CONECT C6 3 N10 N8 N3 CONECT N8 2 C6 C5 CONECT C5 3 N8 N9 N2 CONECT N9 3 C5 H91N H92N CONECT N2 2 C5 C1 CONECT N3 2 C6 C1 CONECT C1 3 N2 N3 O4 CONECT O4 2 C1 C7 CONECT C7 4 O4 C11 H71C H72C CONECT C11 4 C7 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 O12 C15 C14 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C16 H18 CONECT C16 3 C18 C14 H16 CONECT C14 3 C13 C16 H14 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H16 1 C16 END HET OA5 31 HETNAM OA5 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine FORMUL OA5 C11 H13 N5 O2 RESIDUE OAA 12 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT O3 1 C3 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O3 C2 C4 CONECT C4 3 O4 O5 C3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 END HET OAA 12 HETNAM OAA OXALOACETATE ION FORMUL OAA C4 H3 O5 1- RESIDUE OAC 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HH CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET OAC 25 HETNAM OAC TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE FORMUL OAC C10 H12 O3 RESIDUE OAD 64 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H'3 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O2D 2 C2D C6D CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5R1 H5R2 CONECT C4D 4 C5D O4D C3D HR'4 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D HR'3 CONECT O3D 2 C3D HOR3 CONECT C2D 4 O2D C3D C1D HR'2 CONECT C1D 4 O4D C2D O1D HR'1 CONECT O1D 2 C1D HOR1 CONECT C6D 3 O2D O6D C7D CONECT O6D 1 C6D CONECT C7D 4 C6D H7R1 H7R2 H7R3 xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H'4 1 C4' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'1 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 xxCONECT HOB2 1 O2B CONECT H5R1 1 C5D CONECT H5R2 1 C5D CONECT HR'4 1 C4D CONECT HR'3 1 C3D CONECT HOR3 1 O3D CONECT HR'2 1 C2D CONECT HR'1 1 C1D CONECT HOR1 1 O1D CONECT H7R1 1 C7D CONECT H7R2 1 C7D CONECT H7R3 1 C7D END HET OAD 64 HETNAM OAD 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE FORMUL OAD C17 H25 N5 O15 P2 RESIDUE OAE 46 CONECT O 2 C15 HO CONECT C1 4 C6 H1 H1A H1B CONECT N1 3 C3 C14 HN1 CONECT O1 2 C2 HO1 CONECT S1 2 C6 C13 CONECT C2 3 O1 O2 C12 CONECT N2 3 C4 HN2 HN2A CONECT O2 1 C2 CONECT C3 3 N1 O3 C4 CONECT N3 3 C12 C13 HN3 CONECT O3 1 C3 CONECT C4 4 N2 C3 C5 H4 CONECT O4 1 C15 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 S1 C12 C16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C2 N3 C6 H12 CONECT C13 4 S1 N3 C14 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 O O4 C14 CONECT C16 4 C6 H16 H16A H16B CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET OAE 46 HETNAM OAE (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(car HETNAM 2 OAE boxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 OAE acid FORMUL OAE C16 H21 N3 O5 S1 RESIDUE OAF 16 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O4 O3 C3 CONECT O4 2 C2 HO4 CONECT O3 2 C2 HO3 CONECT C3 4 C2 F1 F2 C4 CONECT F1 1 C3 CONECT F2 1 C3 CONECT C4 3 C3 O5 O6 CONECT O5 2 C4 HO5 CONECT O6 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET OAF 16 HETNAM OAF 2,2-difluoro-3,3-dihydroxybutanedioic acid FORMUL OAF C4 H4 F2 O6 RESIDUE OAG 34 CONECT C1 4 N1 C10 H1 H1A CONECT N1 3 C1 C1' HN1 CONECT CL2 1 C11 CONECT CL5 1 C5' CONECT C9 3 C10 C4A H9 CONECT C1' 3 N1 C11 C6' CONECT N1' 2 C2' C8A CONECT C10 3 C1 C9 C7' CONECT C11 3 CL2 C1' C3' CONECT C12 3 C3' C5' H12 CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT C3' 3 C11 C12 H3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C4A CONECT N4' 3 C4' HN4' HN4A CONECT C4A 3 C9 C4' C8A CONECT C5' 3 CL5 C12 C6' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C10 N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 N1' C4A N8' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT H3' 1 C3' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H6' 1 C6' CONECT H7' 1 C7' END HET OAG 34 HETNAM OAG 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrim HETNAM 2 OAG idine-2,4-diamine FORMUL OAG C14 H12 Cl2 N6 RESIDUE OAH 36 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET OAH 36 HETNAM OAH 9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)- HETNAM 2 OAH 9H-purin-6-amine FORMUL OAH C10 H14 N5 O6 P1 RESIDUE OAI 26 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 3 C1 C10 H11 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 C14 O17 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT O17 1 C13 CONECT C18 3 C4 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 N12 CONECT H16 1 O16 CONECT H20 1 O20 END HET OAI 26 HETNAM OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID FORMUL OAI C11 H8 N2 O5 RESIDUE OAK 37 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C7 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET OAK 37 HETNAM OAK N-(phenylcarbonyl)-beta-D-glucopyranosylamine FORMUL OAK C13 H17 N1 O6 RESIDUE OAL 32 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C4 C8 O2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 3 C3 C9 O6 CONECT C11 3 C8 C12 O3 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C9 C13 HC14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O5 O4 CONECT O1 2 C5 HO1 CONECT O2 1 C7 CONECT O3 2 C11 HO3 CONECT O5 1 C16 CONECT O4 2 C16 HO4 CONECT O6 1 C10 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET OAL 32 HETSYN OAL OXIDIZED ACETYL DITHRANOL HETNAM OAL (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)- HETNAM 2 OAL ACETIC ACID FORMUL OAL C16 H10 O6 RESIDUE OAM 39 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 3 CAA NAC NAM CONECT NAC 2 CAB NAD CONECT NAD 2 NAC CAE CONECT CAE 3 NAD CAF NAM CONECT CAF 3 CAE CAG CAK CONECT CAG 3 CAF NAH HAG CONECT NAH 2 CAG NAI CONECT NAI 3 NAH CAJ CAK CONECT CAJ 4 NAI HAJ HAJA HAJB CONECT CAK 3 CAF NAI NAL CONECT NAL 3 CAK HNAL HNAA CONECT NAM 3 CAB CAE CAN CONECT CAN 4 NAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP CAR CAU CONECT CAR 3 NAQ CAS HAR CONECT CAS 3 CAR NAT HAS CONECT NAT 2 CAS CAU CONECT CAU 3 NAQ NAT HAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HNAL 1 NAL CONECT HNAA 1 NAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU END HET OAM 39 HETNAM OAM 4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-tri HETNAM 2 OAM azol-3-yl}-1-methyl-1H-pyrazol-5-amine FORMUL OAM C13 H18 N8 RESIDUE OAN 44 CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT CAG 3 CAH OAN NAI CONECT OAN 1 CAG CONECT NAI 3 CAG CAB HAI CONECT CAB 4 NAI CAC CAA HAB CONECT CAC 4 CAB OAJ CAD HAC CONECT OAJ 2 CAC HAJ CONECT CAD 4 CAC OAK CAE HAD CONECT OAK 2 CAD HAK CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF1 HAF2 CONECT OAM 2 CAF HAM CONECT OAL 2 CAE CAA CONECT CAA 3 CAB OAL NAY CONECT NAY 2 CAA OAQ CONECT OAQ 2 NAY CAP CONECT CAP 3 OAQ OAR NAO CONECT OAR 1 CAP CONECT NAO 3 CAP CAS HAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAI 1 NAI CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAJ 1 OAJ CONECT HAD 1 CAD CONECT HAK 1 OAK CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAM 1 OAM CONECT HAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET OAN 44 HETSYN OAN PUGNAc HETNAM OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-P HETNAM 2 OAN HENYLCARBAMATE FORMUL OAN C15 H19 N3 O7 RESIDUE OAP 73 CONECT C1 4 C2 S11 H11 H12A CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 C31 H31 H32 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 O31 O32 CONECT O31 1 C32 CONECT O32 2 C32 HO3 CONECT S11 2 C1 C11 CONECT C11 3 S11 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 C19 C43 CONECT C19 3 C18 C40 H19 CONECT C40 3 C19 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C18 C42 H43 CONECT N21 3 C2 C21 HN2 CONECT C21 3 N21 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C50 C54 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO3 1 O32 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HN2 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 END HET OAP 73 HETNAM OAP 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL) HETNAM 2 OAP PHENYLTHIO]PENTANOIC ACID FORMUL OAP C31 H37 N1 O3 S1 RESIDUE OAR 27 CONECT O 2 C HO CONECT N1 3 CA H H2 CONECT NE 3 CD CZ HE CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 NE CG HD2 HD3 CONECT CZ 3 NE NH1 NH2 CONECT C 4 O CA HC1 HC2 CONECT HO 1 O CONECT H 1 N1 CONECT H2 1 N1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HC1 1 C CONECT HC2 1 C END HET OAR 27 HETNAM OAR N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE FORMUL OAR C6 H16 N4 O1 RESIDUE OAS 19 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB C1A CONECT C 3 CA O OXT CONECT O 1 C CONECT C2A 4 C1A HC21 HC22 HC23 CONECT C1A 3 OG C2A OAC CONECT OAC 1 C1A CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC21 1 C2A CONECT HC22 1 C2A CONECT HC23 1 C2A CONECT HXT 1 OXT END HET OAS 19 HETNAM OAS O-ACETYLSERINE FORMUL OAS C5 H9 N1 O4 RESIDUE OAW 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N10 CONECT C5 3 C4 C6 N13 CONECT C6 3 N1 C5 C9 CONECT N7 3 C2 HN7 HN7A CONECT C8 4 N10 C16 C17 H8 CONECT C9 4 C6 H9 H9A H9B CONECT N10 3 C4 C8 C11 CONECT C11 3 N10 C12 O14 CONECT C12 3 C11 N13 C15 CONECT N13 2 C5 C12 CONECT O14 1 C11 CONECT C15 3 C12 C18 C21 CONECT C16 4 C8 H16 H16A H16B CONECT C17 4 C8 H17 H17A H17B CONECT C18 3 C15 N19 H18 CONECT N19 3 C18 N20 HN19 CONECT N20 2 N19 C21 CONECT C21 3 C15 N20 H21 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT HN19 1 N19 END HET OAW 36 HETNAM OAW 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)p HETNAM 2 OAW teridin-7(8H)-one FORMUL OAW C13 H15 N7 O1 RESIDUE OBA 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C4 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H18 1 O18 END HET OBA 22 HETNAM OBA 2-(OXALYL-AMINO)-BENZOIC ACID FORMUL OBA C9 H7 N1 O5 RESIDUE OBD 56 CONECT C10 3 C11 N31 C09 CONECT N12 3 C13 C11 N30 CONECT C13 4 N12 C14 C19 H13 CONECT C15 3 N17 O16 C14 CONECT C20 3 C21 C19 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 C23 CONECT O18 1 N17 CONECT N17 2 C15 O18 CONECT O16 1 C15 CONECT C14 4 C13 C15 H14 H14A CONECT C19 4 C13 C20 H19 H19A CONECT C29 3 C20 C28 H29 CONECT C27 3 C26 C28 H27 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 C28 CONECT C11 3 C10 N12 H11 CONECT N30 2 N12 N31 CONECT N31 2 C10 N30 CONECT C09 4 C10 N08 H09 H09A CONECT N08 3 C09 C06 HN08 CONECT C06 3 N08 O07 C05 CONECT O07 1 C06 CONECT C05 3 C06 C04 C32 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 C01 C33 CONECT C01 4 C02 H01 H01A H01B CONECT C33 3 C02 C32 H33 CONECT C32 3 C05 C33 H32 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H11 1 C11 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT HN08 1 N08 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H33 1 C33 CONECT H32 1 C32 END HET OBD 56 HETNAM OBD 4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-ox HETNAM 2 OBD obutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide FORMUL OBD C25 H23 N5 O3 RESIDUE OBE 41 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O5 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT C16 4 N1 H161 H162 H163 CONECT N1 4 C1 C5 C16 HN1 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT O5 2 C11 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT HO5 1 O5 END HET OBE 41 HETSYN OBE META-OXYBENZOYLECGONINE HETNAM OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]O HETNAM 2 OBE CTANE-2-CARBOXYLIC ACID FORMUL OBE C16 H19 N1 O5 RESIDUE OBF 16 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB FG1 FG2 HG CONECT FG1 1 CG CONECT FG2 1 CG CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HG 1 CG CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET OBF 16 HETNAM OBF (2S)-2-amino-4,4-difluorobutanoic acid FORMUL OBF C4 H7 F2 N1 O2 RESIDUE OBG 29 CONECT C1 3 N1 N2 N5 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 C2 C3 CONECT C2 3 O1 N2 C10 CONECT N2 2 C1 C2 CONECT C3 4 O1 C4 H3 H3A CONECT N3 2 C10 C11 CONECT C4 3 C3 C5 C9 CONECT N4 3 C11 C12 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 C1 C12 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C2 N3 C12 CONECT C11 3 N3 N4 H11 CONECT C12 3 N4 N5 C10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET OBG 29 HETSYN OBG o6-benzylguanine HETNAM OBG 6-(benzyloxy)-9H-purin-2-amine FORMUL OBG C12 H11 N5 O1 RESIDUE OBI 37 CONECT O3 2 N4 HO3 CONECT N4 2 O3 C14 CONECT C14 3 N4 C11 H14 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 H13 CONECT N3 3 C9 C13 C8 CONECT C8 4 N3 O2 H81 H82 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H71 H72 CONECT N2 3 C7 C4 C5 CONECT C4 3 N2 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C5 3 N2 C6 H5 CONECT C6 3 C5 C2 H6 CONECT C2 3 C3 C6 C1 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT HO3 1 O3 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 END HET OBI 37 HETNAM OBI 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME FORMUL OBI C14 H16 N4 O3 2+ RESIDUE OBN 85 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 O5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O11 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 O14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 O19 H191 H192 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 H211 H212 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 O21 O23 CONECT C1' 4 C2' O3 O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C1' CONECT O5 2 C5 HO5 CONECT O11 2 C11 HOE CONECT O14 2 C14 HOF CONECT O19 2 C19 HON CONECT O21 2 C21 C23 CONECT O23 1 C23 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HOE 1 O11 CONECT HOF 1 O14 CONECT HON 1 O19 CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' END HET OBN 85 HETNAM OBN OUABAIN FORMUL OBN C29 H44 O12 RESIDUE OBP 26 CONECT CX1 3 CX2 CX6 HX1 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 CX4 SX1 CONECT CX4 3 CX3 CX5 HX4 CONECT CX5 3 CX4 CX6 HX5 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX8 CXC CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CXA HX9 CONECT CXA 3 CX9 CXB HX10 CONECT CXB 3 CXA CXC HX11 CONECT CXC 3 CX7 CXB OH CONECT OH 2 CXC HOH CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 1 SX1 CONECT OX2 2 SX1 HX2 CONECT HX1 1 CX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT HX8 1 CX8 CONECT HX9 1 CX9 CONECT HX10 1 CXA CONECT HX11 1 CXB CONECT HOH 1 OH CONECT HX2 1 OX2 END HET OBP 26 HETSYN OBP 2'-HYDROXYBIPHENYL-2-SULFINIC ACID HETNAM OBP 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID FORMUL OBP C12 H10 O3 S1 RESIDUE OBS 52 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 H7C1 H7C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT S6 3 C7 C5 O5 CONECT O5 1 S6 CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET OBS 52 HETSYN OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TE HETSYN 2 OBS TRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC AC HETSYN 3 OBS ID HETNAM OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1 HETNAM 2 OBS -HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE FORMUL OBS C16 H26 N2 O7 S1 RESIDUE OBZ 18 CONECT O2 2 C3 N1 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N1 3 O2 HN1 HN1A CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET OBZ 18 HETNAM OBZ O-benzylhydroxylamine FORMUL OBZ C7 H9 N1 O1 RESIDUE OC1 4 CONECT CA 1 O1 CONECT O1 3 CA HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OC1 4 HETNAM OC1 CALCIUM ION, 1 WATER COORDINATED FORMUL OC1 Ca1 H2 O1 2+ RESIDUE OC2 7 CONECT CA 2 O1 O2 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET OC2 7 HETNAM OC2 CALCIUM ION, 2 WATERS COORDINATED FORMUL OC2 Ca1 H4 O2 2+ RESIDUE OC3 10 CONECT CA 3 O1 O2 O3 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET OC3 10 HETNAM OC3 CALCIUM ION, 3 WATERS COORDINATED FORMUL OC3 Ca1 H6 O3 2+ RESIDUE OC4 13 CONECT CA 4 O1 O2 O3 O4 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 END HET OC4 13 HETNAM OC4 CALCIUM ION, 4 WATERS COORDINATED FORMUL OC4 Ca1 H8 O4 2+ RESIDUE OC5 16 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET OC5 16 HETNAM OC5 CALCIUM ION, 5 WATERS COORDINATED FORMUL OC5 Ca1 H10 O5 2+ RESIDUE OC6 19 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET OC6 19 HETNAM OC6 CALCIUM ION, 6 WATERS COORDINATED FORMUL OC6 Ca1 H12 O6 2+ RESIDUE OC7 22 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT O7 3 CA HO71 HO72 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT HO71 1 O7 CONECT HO72 1 O7 END HET OC7 22 HETNAM OC7 CALCIUM ION, 7 WATERS COORDINATED FORMUL OC7 Ca1 H14 O7 2+ RESIDUE OC8 25 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT O7 3 CA HO71 HO72 CONECT O8 3 CA HO81 HO82 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT HO71 1 O7 CONECT HO72 1 O7 CONECT HO81 1 O8 CONECT HO82 1 O8 END HET OC8 25 HETNAM OC8 CALCIUM ION, 8 WATERS COORDINATED FORMUL OC8 Ca1 H16 O8 2+ RESIDUE OC9 27 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAH HAI1 HAI2 CONECT CAH 4 CAI CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET OC9 27 HETNAM OC9 OCTAN-1-OL FORMUL OC9 C8 H18 O1 RESIDUE OCA 26 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO2 1 O2 END HET OCA 26 HETNAM OCA OCTANOIC ACID (CAPRYLIC ACID) FORMUL OCA C8 H16 O2 RESIDUE OCB 50 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 3 CAG OAI OAK CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ CAO HAP CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HAL CONECT OAS 1 CAR CONECT CAO 4 CAP NAN HAO1 HAO2 CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN HAT1 HAT2 HAT3 CONECT CAJ 4 NAN HAJ1 HAJ2 HAJ3 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAL 1 OAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET OCB 50 HETSYN OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINI HETSYN 2 OCB UM HETNAM OCB OCTANOYLCARNITINE FORMUL OCB C15 H30 N1 O4 1+ RESIDUE OCC 85 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 O28 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 H32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 END HET OCC 85 HETSYN OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H HETSYN 2 OCC YDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) HETNAM OCC 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL OCC C30 H50 O5 RESIDUE OCE 26 CONECT OAO 1 CCW CONECT OAP 1 CCX CONECT CAX 4 CAY CAZ HAX HAXA CONECT CAY 4 CAX CBA HAY HAYA CONECT CAZ 4 CAX CBN HAZ HAZA CONECT CBA 4 CAY CBO HBA HBAA CONECT CBN 4 CAZ CCW HBN HBNA CONECT CBO 4 CBA CCX HBO HBOA CONECT CCW 3 OAO CBN O3 CONECT CCX 3 OAP CBO O4 CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT O3 2 CCW H13 CONECT O4 2 CCX H14 CONECT H13 1 O3 CONECT H14 1 O4 END HET OCE 26 HETNAM OCE octanedioic acid FORMUL OCE C8 H14 O4 RESIDUE OCG 48 CONECT N1 3 N2 C5 C25 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN6 HN6A CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 C24 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 3 N18 N20 C23 CONECT N20 2 C19 O21 CONECT O21 2 N20 C22 CONECT C22 3 O21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT C24 4 C11 H24 H24A H24B CONECT C25 3 N1 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET OCG 48 HETNAM OCG 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1 HETNAM 2 OCG -phenyl-1H-pyrazole-4-carboxamide FORMUL OCG C21 H18 N6 O3 RESIDUE OCH 18 CONECT O1 1 C1 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C1 H10 CONECT C1 3 O1 N2 C10 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 END HET OCH 18 HETSYN OCH 2-OXOQUINOLINE HETNAM OCH QUINOLIN-2(1H)-ONE FORMUL OCH C9 H7 N1 O1 RESIDUE OCL 4 CONECT CO 1 O1 CONECT O1 3 CO HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OCL 4 HETNAM OCL COBALT ION, 1 WATER COORDINATED FORMUL OCL Co1 H2 O1 2+ RESIDUE OCM 10 CONECT CO 3 O1 O2 O3 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET OCM 10 HETNAM OCM COBALT ION, 3 WATERS COORDINATED FORMUL OCM Co1 H6 O3 2+ RESIDUE OCN 7 CONECT CO 2 O1 O2 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET OCN 7 HETNAM OCN COBALT ION, 2 WATERS COORDINATED FORMUL OCN Co1 H4 O2 2+ RESIDUE OCO 19 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT O4 3 CO HO41 HO42 CONECT O5 3 CO HO51 HO52 CONECT O6 3 CO HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET OCO 19 HETNAM OCO COBALT ION,6 WATERS COORDINATED FORMUL OCO Co1 H12 O6 3+ RESIDUE OCP 98 CONECT P1 4 O1 O2 O4 C4 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O4 1 P1 CONECT O5 2 C2 C22 CONECT O6 1 C22 CONECT O3 2 C3 C12 CONECT O7 1 C12 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 O5 C1 C3 H2 CONECT C3 4 O3 C2 H31 H32 CONECT C4 4 P1 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 O3 O7 N1 CONECT N1 3 C12 C13 HN1 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C22 3 O5 O6 N2 CONECT N2 3 C22 C23 HN2 CONECT C23 4 N2 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 xxCONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET OCP 98 HETNAM OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL E HETNAM 2 OCP STER FORMUL OCP C29 H59 N2 O7 P1 RESIDUE OCQ 27 CONECT OAD 1 CD2 CONECT CD2 3 OAD NAH CG CONECT NAH 3 CD2 CAE HAH CONECT CAE 4 NAH CD1 HAE1 HAE2 CONECT CD1 4 CAE CG HD11 HD12 CONECT CG 4 CD2 CD1 CB HG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C OMP HMK1 HMK2 CONECT OMP 2 CMK HMP CONECT HMP 1 OMP CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 END HET OCQ 27 HETNAM OCQ (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2- HETNAM 2 OCQ ONE FORMUL OCQ C8 H14 N2 O3 RESIDUE OCR 53 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO23 CONECT O24 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO23 1 O23 END HET OCR 53 HETSYN OCR 15-oxo-eicosatetraenoic acid HETNAM OCR (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid FORMUL OCR C20 H30 O3 RESIDUE OCS 17 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 4 CB OD1 OD2 OD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SG CONECT OD2 2 SG HD2 CONECT OD3 1 SG CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET OCS 17 HETNAM OCS CYSTEINESULFONIC ACID FORMUL OCS C3 H7 N1 O5 S1 RESIDUE OCT 26 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET OCT 26 HETNAM OCT N-OCTANE FORMUL OCT C8 H18 RESIDUE OCV 48 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C7 HC41 HC42 CONECT C7 4 C4 C10 HC71 HC72 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C16 HC21 CONECT C13 3 C12 O18 O29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS17 CONECT O18 1 C13 CONECT O19 2 C1 HO91 CONECT O20 1 C1 CONECT C30 4 C31 C32 O29 HC03 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 HC23 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 HO34 CONECT O29 2 C13 C30 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN11 1 N11 CONECT HC21 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS17 1 S17 CONECT HO91 1 O19 CONECT HC03 1 C30 CONECT HC23 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO34 1 O43 END HET OCV 48 HETSYN OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL E HETSYN 2 OCV STER HETNAM OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC HETNAM 2 OCV APTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE FORMUL OCV C14 H24 N2 O7 S1 RESIDUE OCX 53 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H30 CONECT O24 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H30 1 O23 END HET OCX 53 HETSYN OCX 8-oxo-eicosatetraenoic acid HETNAM OCX (5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid FORMUL OCX C20 H30 O3 RESIDUE OCY 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 4 CD OZ HE2 HE3 CONECT OZ 2 CE HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 OZ CONECT HXT 1 OXT END HET OCY 21 HETNAM OCY HYDROXYETHYLCYSTEINE FORMUL OCY C5 H11 N1 O3 S1 RESIDUE OCZ 30 CONECT NAQ 3 CAO HAQ1 HAQ2 CONECT OAP 1 CAO CONECT CAO 3 NAQ OAP CAK CONECT NAG 3 CAE CAI HAG CONECT CAJ 4 CAH CAM HAJ1 HAJ2 CONECT CAD 3 CAC CAE HAD CONECT CAC 3 CAD CAB HAC1 CONECT CAE 3 NAG CAD CAF CONECT CL 1 CAB CONECT CAF 3 CAE CAA CAH CONECT CAA 3 CAF CAB HAA CONECT CAH 3 CAJ CAF CAI CONECT CAI 3 NAG CAH CAK CONECT CAB 3 CAC CL CAA CONECT CAM 4 CAJ CAL HAM1 HAM2 CONECT CAK 4 CAO CAI CAL HAK CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAK 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA 1 CAA CONECT HAC1 1 CAC CONECT HAD 1 CAD CONECT HAG 1 NAG CONECT HAQ1 1 NAQ CONECT HAQ2 1 NAQ END HET OCZ 30 HETNAM OCZ (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carbox HETNAM 2 OCZ amide FORMUL OCZ C13 H13 Cl1 N2 O1 RESIDUE ODA 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD N2 CD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 NE2 C CA2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB23 HB22 CONECT CG2 4 CB2 CD2 HG23 HG22 CONECT CD2 4 NE2 CG2 HD22 HD23 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA2 1 CA2 CONECT HB23 1 CB2 CONECT HB22 1 CB2 CONECT HG23 1 CG2 CONECT HG22 1 CG2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET ODA 32 HETNAM ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZ HETNAM 2 ODA EPINE-1-CARBOXYLIC ACID FORMUL ODA C10 H15 N3 O4 RESIDUE ODD 52 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ODD 52 HETSYN ODD 10-TRANS-12-CIS-OCTADECADIENOIC ACID HETNAM ODD (10E,12Z)-OCTADECA-10,12-DIENOIC ACID FORMUL ODD C18 H32 O2 RESIDUE ODE 55 CONECT CAI 3 CAN CAF HAI CONECT CAN 3 CAI CAV HAN CONECT CAV 3 CAN OAZ CAO CONECT OAZ 2 CAV HOAZ CONECT CAO 3 CAV CAL HAO CONECT CAL 3 CAO CAF HAL CONECT CAF 3 CAI CAL CAA CONECT CAA 3 CAF CAC CAB CONECT CAC 4 CAA OBC CAD HAC CONECT OBC 2 CAC CAE CONECT CAD 4 CAC CAR CAK HAD CONECT CAR 3 CAD OBD OBA CONECT OBD 1 CAR CONECT OBA 2 CAR CAJ CONECT CAJ 4 OBA CAU HAJ1 HAJ2 CONECT CAU 4 CAJ HAU1 HAU2 HAU3 CONECT CAK 4 CAD CAQ CAE HAK CONECT CAQ 3 CAK OAY OBB CONECT OAY 1 CAQ CONECT OBB 2 CAQ CAS CONECT CAS 4 OBB CAG HAS1 HAS2 CONECT CAG 4 CAS HAG1 HAG2 HAG3 CONECT CAE 4 OBC CAK CAB HAE CONECT CAB 3 CAA CAE CAH CONECT CAH 3 CAB CAM CAP CONECT CAM 3 CAH CAW HAM CONECT CAW 3 CAM CAT HAW CONECT CAT 3 CAW OBE CAX CONECT OBE 2 CAT HOBE CONECT CAX 3 CAT CAP HAX CONECT CAP 3 CAH CAX HAP CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAZ 1 OAZ CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAK 1 CAK CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAW 1 CAW CONECT HOBE 1 OBE CONECT HAX 1 CAX CONECT HAP 1 CAP END HET ODE 55 HETNAM ODE DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABIC HETNAM 2 ODE YCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE FORMUL ODE C24 H24 O7 RESIDUE ODH 30 CONECT C 3 C1 O1 N2 CONECT N 2 C3 C4 CONECT O 2 C10 C11 CONECT C1 3 C C2 C8 CONECT N1 2 C5 C6 CONECT O1 1 C CONECT C2 3 C1 C3 H2 CONECT N2 3 C C9 HN2 CONECT C3 3 N C2 C6 CONECT C4 3 N C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C3 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 H8 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 O C9 C13 CONECT C11 3 O C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET ODH 30 HETNAM ODH N-(furan-2-ylmethyl)quinoxaline-6-carboxamide FORMUL ODH C14 H11 N3 O2 RESIDUE ODI 28 CONECT OAA 2 CAC HAA CONECT CAC 4 OAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA 1 OAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET ODI 28 HETSYN ODI 1,8-OCTANEDIOL HETNAM ODI OCTANE-1,8-DIOL FORMUL ODI C8 H18 O2 RESIDUE ODK 21 CONECT C12 3 C14 C7 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 N8 H11 CONECT N8 2 C11 C7 CONECT C7 3 C12 N8 C4 CONECT C4 3 C7 C2 N3 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C6 N5 CONECT C6 3 C1 O10 O9 CONECT O10 1 C6 CONECT O9 2 C6 HO9 CONECT N5 3 C1 N3 HN5 CONECT N3 2 C4 N5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT HN5 1 N5 END HET ODK 21 HETSYN ODK 5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid HETNAM ODK 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid FORMUL ODK C9 H7 N3 O2 RESIDUE ODO 21 CONECT O11 2 N H11 CONECT C8 4 C7 H81C H82C H83C CONECT C7 3 C8 C2 N CONECT C2 3 C7 C3 C1 CONECT O10 2 C3 H10 CONECT C3 3 C2 O10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O12 C6 CONECT O12 2 C5 H12 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N 2 O11 C7 CONECT H11 1 O11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 C1 CONECT H10 1 O10 CONECT H4 1 C4 CONECT H12 1 O12 CONECT H6 1 C6 END HET ODO 21 HETNAM ODO 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-di HETNAM 2 ODO ol FORMUL ODO C8 H9 N1 O3 RESIDUE ODP 78 CONECT O1X 1 P2B CONECT P2B 4 O1X O2X O3X O2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT O2B 2 P2B C2B CONECT C2B 4 O2B C3B C1B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3A CONECT C1B 4 C2B N9A O4B H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H62A H61A CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HO1 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 O4D C2D N1N H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2N CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HO3N CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 4 C2N C7N C4N H3N CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N H72N H71N CONECT O7N 1 C7N CONECT C4N 3 C3N O99 C5N CONECT O99 1 C4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H62A 1 N6A CONECT H61A 1 N6A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B xxCONECT HOA2 1 O2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2N 1 C2N CONECT H3N 1 C3N CONECT H72N 1 N7N CONECT H71N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N xxCONECT HO1 1 O2N END HET ODP 78 HETNAM ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL ODP C21 H29 N7 O18 P3 1+ RESIDUE ODR 38 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA OAC HAB HABA CONECT OAC 2 CAB CAD CONECT CAD 3 OAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAQ CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAJ CONECT CAI 3 CAD CAH HAI CONECT CAJ 3 CAH CAK CAO CONECT CAK 3 CAJ CAL NAM CONECT CAL 4 CAK HAL HALA HALB CONECT NAM 2 CAK OAN CONECT OAN 2 NAM CAO CONECT CAO 3 CAJ OAN CAP CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAQ 4 CAF OAR CAS HAQ CONECT OAR 2 CAQ HOAR CONECT CAS 4 CAQ HAS HASA HASB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HOAR 1 OAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS END HET ODR 38 HETNAM ODR (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl HETNAM 2 ODR ]ethanol FORMUL ODR C15 H19 N1 O3 RESIDUE ODS 22 CONECT N1 3 C C2 C6 CONECT C 3 N1 O OXT CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT OXT 2 C HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT END HET ODS 22 HETNAM ODS 4-methylpiperazine-1-carboxylic acid FORMUL ODS C6 H12 N2 O2 RESIDUE ODT 50 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ODT 50 HETSYN ODT 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID HETNAM ODT (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID FORMUL ODT C18 H30 O2 RESIDUE ODV 16 CONECT OAD 2 PAH H1 CONECT PAH 4 OAD OAE OAB CAG CONECT OAE 1 PAH CONECT OAB 2 PAH H3 CONECT CAG 4 PAH OAC CAF HAG CONECT OAC 2 CAG HAC CONECT CAF 4 CAG NAA HAF HAH CONECT NAA 3 CAF HAI HAJ CONECT H1 1 OAD CONECT H3 1 OAB CONECT HAG 1 CAG CONECT HAC 1 OAC CONECT HAF 1 CAF CONECT HAH 1 CAF CONECT HAI 1 NAA CONECT HAJ 1 NAA END HET ODV 16 HETNAM ODV [(1R)-2-amino-1-hydroxyethyl]phosphonic acid FORMUL ODV C2 H8 N1 O4 P1 RESIDUE OEC 9 CONECT MN1 3 O1 O2 O3 CONECT MN2 3 O1 O2 O4 CONECT MN3 3 O2 O3 O4 CONECT MN4 1 O4 CONECT O1 3 MN1 MN2 CA1 CONECT O2 3 MN1 MN2 MN3 CONECT O3 3 MN1 MN3 CA1 CONECT O4 4 MN2 MN3 MN4 CA1 CONECT CA1 3 O1 O3 O4 END HET OEC 9 HETNAM OEC OXYGEN EVOLVING SYSTEM FORMUL OEC Ca1 Mn4 O4 RESIDUE OEF 42 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 BR1 CONECT C6 3 C4 C8 C15 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 BR2 CONECT C10 3 C8 C12 H10 CONECT C11 3 C1 C9 H11 CONECT C12 3 C2 C10 H12 CONECT C13 4 C1 C14 H131 H132 CONECT C14 4 C13 C18 H141 H142 CONECT BR1 1 C5 CONECT C15 4 C6 C16 C17 H15 CONECT BR2 1 C9 CONECT O2 2 C2 C7 CONECT O1 2 C8 H1 CONECT C18 3 C14 O3 O4 CONECT C16 4 C15 H161 H162 H163 CONECT O3 2 C18 HA CONECT O4 1 C18 CONECT C17 4 C15 H171 H172 H173 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HA 1 O3 END HET OEF 42 HETNAM OEF 3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID FORMUL OEF C18 H18 Br2 O4 RESIDUE OEG 15 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 4 C1 O2 H1 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H4 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 H5 CONECT O5 2 C1 H6 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 O4 CONECT H6 1 O5 END HET OEG 15 HETNAM OEG 2,2'-oxydiacetic acid FORMUL OEG C4 H6 O5 RESIDUE OEM 19 CONECT C 3 O CA OXT CONECT N 3 CA CAA H8 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT CAA 4 N HAA HAAA H9 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOD2 1 OD2 CONECT HOXT 1 OXT CONECT H8 1 N CONECT H9 1 CAA END HET OEM 19 HETNAM OEM N-methyl-D-aspartic acid FORMUL OEM C5 H9 N1 O4 RESIDUE OER 10 CONECT O1 3 MN1 SR1 MN2 CONECT MN1 3 O1 O3 O5 CONECT SR1 3 O1 O2 O5 CONECT O2 3 SR1 MN2 MN3 CONECT MN2 3 O1 O2 O3 CONECT O3 3 MN1 MN2 MN3 CONECT MN3 4 O2 O3 O4 O5 CONECT O4 2 MN3 MN4 CONECT MN4 2 O4 O5 CONECT O5 4 MN1 SR1 MN3 MN4 END HET OER 10 HETSYN OER Mn4SrOt5-cluster HETNAM OER SR-MN4-O5 CLUSTER FORMUL OER Mn4 O5 Sr1 2+ RESIDUE OES 35 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 S2 HC81 HC82 CONECT S2 3 C8 C22 O2 CONECT C22 4 S2 C23 H221 H222 CONECT C23 4 C22 O3 H231 H232 CONECT O2 1 S2 CONECT O3 2 C23 HO31 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO31 1 O3 END HET OES 35 HETNAM OES N-OCTYL-2-HYDROXYETHYL SULFOXIDE FORMUL OES C10 H22 O2 S1 RESIDUE OET 7 CONECT C1 3 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OET 7 HETNAM OET ETHYL GROUP FORMUL OET C2 H5 RESIDUE OEU 75 CONECT C28 3 C9 O29 N19 CONECT C38 4 C33 H38 H38A H38B CONECT C33 3 C38 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C36 H37 CONECT C36 3 C37 C32 H36 CONECT C32 3 C33 C36 C31 CONECT C31 4 C32 C9 H31 H31A CONECT C9 4 C28 C31 H9 H9A CONECT O29 1 C28 CONECT N19 3 C28 C18 HN19 CONECT C18 4 N19 C16 C20 H18 CONECT C16 3 C18 O17 N14 CONECT O17 1 C16 CONECT C20 4 C18 O21 C39 H20 CONECT O21 2 C20 HO21 CONECT C39 4 C20 H39 H39A H39B CONECT N14 3 C16 C12 HN14 CONECT C12 4 N14 C10 C13 H12 CONECT C10 3 C12 O11 N30 CONECT O11 1 C10 CONECT C13 4 C12 C15 H13 H13A CONECT C15 4 C13 C22 H15 H15A CONECT C22 3 C15 C23 C24 CONECT C23 3 C22 C25 H23 CONECT C24 3 C22 C27 H24 CONECT C25 3 C23 C26 H25 CONECT C27 3 C24 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL7 CONECT C8 4 N30 C1 H8 H8A CONECT N30 3 C10 C8 HN30 CONECT C1 3 C6 C8 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN19 1 N19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HN14 1 N14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN30 1 N30 CONECT H2 1 C2 CONECT H3 1 C3 END HET OEU 75 HETNAM OEU N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2 HETNAM 2 OEU -yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide FORMUL OEU C31 H36 Cl1 N3 O4 RESIDUE OEV 49 CONECT C1 4 N1 C2 C7 H1 CONECT N1 3 C1 C8 H2 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 H8 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H9 H10 CONECT O6 2 C6 H11 CONECT C7 3 C1 C5 H12 CONECT C8 4 N1 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H28 CONECT C12 4 C11 C13 H20 H29 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H4 1 O2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C11 CONECT H29 1 C12 END HET OEV 49 HETNAM OEV (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex- HETNAM 2 OEV 4-ene-1,2,3-triol FORMUL OEV C15 H29 N1 O4 RESIDUE OEX 10 CONECT O1 3 CA1 MN1 MN2 CONECT CA1 3 O1 O2 O5 CONECT MN1 3 O1 O3 O5 CONECT O2 3 CA1 MN2 MN3 CONECT MN2 3 O1 O2 O3 CONECT O3 3 MN1 MN2 MN3 CONECT MN3 4 O2 O3 O4 O5 CONECT O4 2 MN3 MN4 CONECT MN4 2 O4 O5 CONECT O5 4 CA1 MN1 MN3 MN4 END HET OEX 10 HETNAM OEX CA-MN4-O5 CLUSTER FORMUL OEX Ca1 Mn4 O5 RESIDUE OF1 4 CONECT FE 1 O1 CONECT O1 3 FE HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OF1 4 HETNAM OF1 FERROUS ION, 1 WATER COORDINATED FORMUL OF1 Fe1 H2 O1 2+ RESIDUE OF2 3 CONECT FE1 1 O1 CONECT FE2 1 O1 CONECT O1 2 FE1 FE2 END HET OF2 3 HETNAM OF2 2 FERRIC ION, 1 BRIDGING OXYGEN FORMUL OF2 Fe2 O1 6+ RESIDUE OF3 4 CONECT FE 1 O1 CONECT O1 3 FE HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OF3 4 HETNAM OF3 FERRIC ION, 1 WATER COORDINATED FORMUL OF3 Fe1 H2 O1 3+ RESIDUE OFE 2 CONECT FE 1 O CONECT O 1 FE END HET OFE 2 HETSYN OFE ferrous oxide HETNAM OFE Iron(II) oxide FORMUL OFE Fe1 O1 RESIDUE OFF 53 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O10 C22 CONECT O10 2 C21 HO10 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 C15 H161 CONECT C15 3 C16 O9 O8 CONECT O9 1 C15 CONECT O8 2 C15 C12 CONECT C12 4 O8 C13 C10 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O6 O7 CONECT O6 2 C14 HO6 CONECT O7 1 C14 CONECT C10 4 C12 C11 O3 H10 CONECT C11 3 C10 O4 O5 CONECT O4 2 C11 HO4 CONECT O5 1 C11 CONECT O3 2 C10 C9 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C4 H71 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 END HET OFF 53 HETSYN OFF 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC HETSYN 2 OFF ACID HETNAM OFF 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THRE HETNAM 2 OFF O-PENTARIC ACID FORMUL OFF C23 H20 O10 RESIDUE OFI 39 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 N7 N8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT N6 3 C2 N7 HN6 CONECT N7 2 C3 N6 CONECT N8 3 C3 C11 HN8 CONECT C9 3 C4 C10 H9 CONECT C10 3 C5 C9 C12 CONECT C11 3 N8 C13 O14 CONECT C12 3 C10 C15 C16 CONECT C13 4 C11 C17 H13 H13A CONECT O14 1 C11 CONECT C15 3 C12 C18 H15 CONECT C16 3 C12 C19 H16 CONECT C17 4 C13 C20 H17 H17A CONECT C18 3 C15 C21 H18 CONECT C19 3 C16 C21 H19 CONECT C20 4 C17 H20 H20A H20B CONECT C21 3 C18 C19 O22 CONECT O22 2 C21 HO22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO22 1 O22 CONECT HN6 1 N6 END HET OFI 39 HETNAM OFI N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide FORMUL OFI C17 H17 N3 O2 RESIDUE OFL 30 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' N CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' F1 F2 F3 CONECT N 3 C3' C5 HN1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 O2 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT F1 1 C7' CONECT F2 1 C7' CONECT F3 1 C7' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO1 1 O1 END HET OFL 30 HETNAM OFL O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID FORMUL OFL C14 H10 F3 N1 O2 RESIDUE OFO 5 CONECT FE1 1 O CONECT O 2 FE1 FE2 CONECT FE2 2 O OH CONECT OH 2 FE2 HO CONECT HO 1 OH END HET OFO 5 HETNAM OFO HYDROXY DIIRON-OXO MOIETY FORMUL OFO Fe2 H1 O2 RESIDUE OFT 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 N20 CONECT C8 3 C7 N9 C10 CONECT N9 3 C3 C8 HN9 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 N13 C18 CONECT N13 3 C12 C14 HN13 CONECT C14 3 C10 N13 O19 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 S22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT O19 1 C14 CONECT N20 2 C7 O21 CONECT O21 2 N20 H10 CONECT S22 4 C16 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 C26 C28 CONECT C26 4 N25 C27 H26 H12 CONECT C27 4 C26 H27 H27A H151 CONECT C28 4 N25 C29 H28 H28A CONECT C29 4 C28 H29 H29A H29B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 O21 CONECT H26 1 C26 CONECT H12 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H151 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET OFT 49 HETNAM OFT (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2 HETNAM 2 OFT H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfon HETNAM 3 OFT amide FORMUL OFT C20 H20 N4 O4 S1 RESIDUE OGA 15 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 O2' N1 CONECT C4 4 C5 N1 H4C1 H4C2 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT O2' 1 C2 CONECT O3 2 C5 H3 CONECT N1 3 C2 C4 H1 CONECT O4 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H1 1 N1 END HET OGA 15 HETNAM OGA N-OXALYLGLYCINE FORMUL OGA C4 H5 N1 O5 RESIDUE OGG 24 CONECT NB 3 CC HNB1 HNB2 CONECT CC 3 NB OL CD CONECT OL 1 CC CONECT CD 4 CC OE HD1 HD2 CONECT OE 2 CD CF CONECT CF 4 OE CG HF1 HF2 CONECT CG 4 CF OH HG1 HG2 CONECT OH 2 CG CI CONECT CI 4 OH CJ HI1 HI2 CONECT CJ 3 CI OM NK CONECT OM 1 CJ CONECT NK 3 CJ HNK1 HNK2 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNK1 1 NK CONECT HNK2 1 NK END HET OGG 24 HETNAM OGG 2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE FORMUL OGG C6 H12 N2 O4 RESIDUE OGK 50 CONECT C01 4 C02 H01 H01A H26 CONECT C02 4 C01 C03 H02 H27 CONECT C03 4 C02 C04 C23 H03 CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 C17 H05 CONECT C06 3 C05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 HN08 CONECT C09 4 N08 C10 C13 C14 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 4 C09 C14 H13 H13A CONECT C14 4 C09 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C05 C18 C22 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C17 C20 C23 H22 CONECT C23 4 C03 C22 H23 H23A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT HN08 1 N08 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C01 CONECT H27 1 C02 END HET OGK 50 HETSYN OGK Coronatine HETNAM OGK (1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctah HETNAM 2 OGK ydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxyli HETNAM 3 OGK c acid FORMUL OGK C18 H27 N1 O4 RESIDUE OGN 44 CONECT CAA 3 CAB OAL NAY CONECT CAB 4 CAA CAC NAI HAB CONECT CAC 4 CAB CAD OAJ HAC CONECT CAD 4 CAC CAE OAK HAD CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF HAFA CONECT CAG 3 CAH NAI OAN CONECT CAH 4 CAG HAH HAHA HAHB CONECT NAI 3 CAB CAG HNAI CONECT OAJ 2 CAC HOAJ CONECT OAK 2 CAD HOAK CONECT OAL 2 CAA CAE CONECT OAM 2 CAF HOAM CONECT OAN 1 CAG CONECT NAO 3 CAP CAS HNAO CONECT CAP 3 NAO OAQ OAR CONECT OAQ 2 CAP NAY CONECT OAR 1 CAP CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT NAY 2 CAA OAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HNAI 1 NAI CONECT HOAJ 1 OAJ CONECT HOAK 1 OAK CONECT HOAM 1 OAM CONECT HNAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET OGN 44 HETSYN OGN Gal-PUGNAc HETNAM OGN [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-b HETNAM 2 OGN is(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate FORMUL OGN C15 H19 N3 O7 RESIDUE OGX 46 CONECT OP2 1 P CONECT P 4 OP2 N4 O5' OP1 CONECT S 2 C8' HS CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT N4 3 P C7' HN4 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4 C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 2 P HOP1 CONECT HS 1 S CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' xxCONECT HOP1 1 OP1 END HET OGX 46 HETNAM OGX 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosp HETNAM 2 OGX horyl}-8-oxoguanosine FORMUL OGX C12 H19 N6 O7 P1 S1 RESIDUE OH 2 CONECT O 1 HO CONECT HO 1 O END HET OH 2 HETNAM OH HYDROXIDE ION FORMUL OH H1 O1 1- RESIDUE OHA 49 CONECT O2 2 C16 HO2 CONECT C16 3 O2 O3 C15 CONECT O3 1 C16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 3 C8 O1 C6 CONECT O1 1 C7 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT HO2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OHA 49 HETNAM OHA 10-oxohexadecanoic acid FORMUL OHA C16 H30 O3 RESIDUE OHB 17 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C H1 H2 CONECT C1 3 C C6 C2 CONECT C6 3 C1 O1 C5 CONECT O1 2 C6 H3 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H6 CONECT C2 3 C1 C3 H7 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 O1 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 END HET OHB 17 HETSYN OHB 2-hydroxybenzamide HETNAM OHB salicylamide FORMUL OHB C7 H7 N1 O2 RESIDUE OHE 9 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O H21 H22 CONECT O 2 C2 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O END HET OHE 9 HETNAM OHE HYDROXYETHYL GROUP FORMUL OHE C2 H6 O1 RESIDUE OHH 84 CONECT O6 1 C26 CONECT P1 4 O1 O3 O2 C9 CONECT O1 2 P1 HO1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT C9 4 P1 C10 C4 H9 CONECT O4 1 C10 CONECT C10 3 C9 O4 C11 CONECT C17 3 C16 C8B H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C4B H14 CONECT C4B 3 C14 C8B C13 CONECT C8B 3 C17 C4B C18 CONECT C18 3 C8B C11 H18 CONECT C11 3 C10 C18 C12 CONECT C12 3 C11 C13 C19 CONECT C13 3 C4B C12 H13 CONECT O5 1 C19 CONECT C19 3 C12 O5 N1 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C3 C4A CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C19 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C24 4 N2 C25 H241 H242 CONECT N2 3 C24 C23 C26 CONECT C23 4 N2 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 N1 C22 C25 H21 CONECT C25 4 C24 C21 H251 H252 CONECT C26 3 O6 N2 C27 CONECT C29 3 C28 C4C H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 C34 CONECT C34 3 C27 C8C H34 CONECT C8C 3 C34 C4C C33 CONECT C4C 3 C29 C8C C30 CONECT C30 3 C4C C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C8C C32 H33 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET OHH 84 HETNAM OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBO HETNAM 2 OHH NYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC AC HETNAM 3 OHH ID FORMUL OHH C40 H35 N2 O6 P1 RESIDUE OHI 19 CONECT CE1 3 ND1 NE2 O12 CONECT ND1 2 CE1 CG CONECT NE2 2 CE1 CD2 CONECT CD2 3 NE2 CG HD2 CONECT CG 3 ND1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT O12 1 CE1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET OHI 19 HETNAM OHI 3-(2-OXO-2H-IMIDAZOL-4-YL)-L-ALANINE FORMUL OHI C6 H7 N3 O3 RESIDUE OHL 41 CONECT C 3 O CA NAQ CONECT N 3 CA CAO SAX CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT OAC 1 SAX CONECT OAD 1 SAX CONECT OAE 2 NAQ H16 CONECT CAF 3 CAH NAP HAF CONECT CAG 3 CAI NAP HAG CONECT CAH 3 CAF CAT HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAM CAU HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAK CAV HAM CONECT CAO 4 N CAT HAO HAOA CONECT NAP 2 CAF CAG CONECT NAQ 3 C OAE H17 CONECT OAR 2 CAA CAU CONECT CAT 3 CAH CAI CAO CONECT CAU 3 CAJ CAK OAR CONECT CAV 3 CAL CAM SAX CONECT SAX 4 N OAC OAD CAV CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT H16 1 OAE CONECT H17 1 NAQ END HET OHL 41 HETSYN OHL N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsul HETSYN 2 OHL fonamido)acetamide HETNAM OHL N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridi HETNAM 2 OHL n-4-ylmethyl)glycinamide FORMUL OHL C15 H17 N3 O5 S1 RESIDUE OHM 49 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C11 H131 H132 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H101 H102 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 HN7 CONECT C1 4 N7 C5 C2 H1 CONECT C5 4 C1 C4 H51 H52 CONECT C4 4 C5 N3 H41 H42 CONECT N3 3 C4 C2 HN3 CONECT C2 3 C1 N3 O6 CONECT O6 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN3 1 N3 END HET OHM 49 HETNAM OHM 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE FORMUL OHM C16 H28 N2 O3 RESIDUE OHN 48 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C11 H131 H132 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H101 H102 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 H7 CONECT C1 4 N7 C5 C2 H1 CONECT C5 4 C1 C4 H5C1 H5C2 CONECT C4 4 C5 OAP H4C1 H4C2 CONECT C2 3 C1 O6 OAP CONECT O6 1 C2 CONECT OAP 2 C4 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET OHN 48 HETNAM OHN N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE FORMUL OHN C16 H27 N1 O4 RESIDUE OHO 23 CONECT N 3 C C1 HN CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT HN 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET OHO 23 HETNAM OHO CYCLOHEXANE AMINOCARBOXYLIC ACID FORMUL OHO C7 H13 N1 O2 RESIDUE OHP 19 CONECT C8 3 C7 O9 O10 CONECT C7 4 C8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT O2 2 C4 HO2 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO10 1 O10 END HET OHP 19 HETNAM OHP (2-HYDROXYPHENYL)ACETIC ACID FORMUL OHP C8 H8 O3 RESIDUE OHS 20 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA1 CONECT N 3 CA H2 H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG SE CONECT SE 2 OD2 CZ CONECT CZ 3 SE OW OZ CONECT OW 1 CZ CONECT OZ 2 CZ HZ CONECT HA1 1 CA CONECT H2 1 N CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HZ 1 OZ END HET OHS 20 HETNAM OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE FORMUL OHS C5 H7 N1 O6 S1 RESIDUE OHT 58 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 3 C9 C11 C7 CONECT C11 3 C8 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C7 3 C8 C1 C17 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O20 C21 CONECT O20 2 C20 C23 CONECT C23 4 O20 C24 H231 H232 CONECT C24 4 C23 N24 H241 H242 CONECT N24 3 C24 C25 C26 CONECT C25 4 N24 H251 H252 H253 CONECT C26 4 N24 H261 H262 H263 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 END HET OHT 58 HETNAM OHT 4-HYDROXYTAMOXIFEN FORMUL OHT C26 H29 N1 O2 RESIDUE OHU 34 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET OHU 34 HETNAM OHU 2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate) FORMUL OHU C9 H13 N2 O9 P1 RESIDUE OHX 19 CONECT N1 3 OS HN1 HN1A CONECT N2 3 OS HN2 HN2A CONECT N3 3 OS HN3 HN3A CONECT N4 3 OS HN4 HN4A CONECT N5 3 OS HN5 HN5A CONECT N6 3 OS HN6 HN6A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET OHX 19 HETSYN OHX osmium(6+) hexaazanide HETNAM OHX osmium (III) hexammine FORMUL OHX H12 N6 Os1 RESIDUE OI1 75 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 N2 H8 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C9 C10 C32 CONECT C10 4 N1 C11 C25 H10 CONECT C11 3 C10 O3 N2 CONECT O3 1 C11 CONECT N2 3 C8 C11 C12 CONECT C12 4 N2 C13 C22 H12 CONECT C13 3 C12 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O5 C20 CONECT O5 2 C19 HO5 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C12 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C10 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 C32 CONECT C32 4 N1 C31 H321 H322 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 END HET OI1 75 HETNAM OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AM HETNAM 2 OI1 INO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRA HETNAM 3 OI1 ZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE FORMUL OI1 C32 H35 N3 O5 RESIDUE OI7 38 CONECT C4 4 C5 O4 C3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 P2 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C2 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 O5 C3 O2 C1 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O1 O1P O3P O2P CONECT O1P 2 P1 HO1P CONECT O3P 1 P1 CONECT O2P 2 P1 HO2P CONECT P2 4 O7 O5P O4P O6P CONECT O5P 2 P2 HO5P CONECT O4P 2 P2 HO4P CONECT O6P 1 P2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H1A 1 C1 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P xxCONECT HO5P 1 O5P xxCONECT HO4P 1 O4P END HET OI7 38 HETNAM OI7 1,7-di-O-phosphono-beta-D-altro-hept-2-ulofuranose FORMUL OI7 C7 H16 O13 P2 RESIDUE OIC 27 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD C4 HG CONECT CD 4 N CG C7 HD CONECT C4 4 CG C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 CD C6 H71 H72 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD 1 CD CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET OIC 27 HETNAM OIC OCTAHYDROINDOLE-2-CARBOXYLIC ACID FORMUL OIC C9 H15 N1 O2 RESIDUE OID 39 CONECT O17 1 C2 CONECT C2 3 O17 O1 C3 CONECT O1 2 C2 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 N12 C14 H13 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 END HET OID 39 HETSYN OID 10-imidazolyl-decanoic acid HETNAM OID 10-(1H-imidazol-1-yl)decanoic acid FORMUL OID C13 H22 N2 O2 RESIDUE OIL 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT O1 2 CA HO1 CONECT CA 4 C O1 CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET OIL 21 HETNAM OIL (2S,3S)-2-hydroxy-3-methylpentanoic acid FORMUL OIL C6 H12 O3 RESIDUE OIN 44 CONECT C10 4 N H101 H102 H103 CONECT N 3 C10 C11 C15 CONECT C11 4 N C17 C12 H11 CONECT C17 4 C11 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N C16 C14 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 O2 H13 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C13 C7 CONECT C7 3 O2 O3 C9 CONECT O3 1 C7 CONECT C9 4 C7 C8 C6 H9 CONECT C8 4 C9 OH H81 H82 CONECT OH 2 C8 HOH CONECT C6 3 C9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOH 1 OH CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET OIN 44 HETSYN OIN ATROPINE HETNAM OIN (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYD HETNAM 2 OIN ROXY-2-PHENYLPROPANOATE FORMUL OIN C17 H23 N1 O3 RESIDUE OIO 33 CONECT C1 4 C2 N11 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT N11 3 C1 C12 C15 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N11 N14 H15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET OIO 33 HETNAM OIO 8-(1H-imidazol-1-yl)octanoic acid FORMUL OIO C11 H18 N2 O2 RESIDUE OIP 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET OIP 35 HETNAM OIP 2'-DEOXY-INOSINIC ACID FORMUL OIP C10 H13 N4 O7 P1 RESIDUE OIR 52 CONECT O19 1 C18 CONECT C18 3 O19 C20 N9 CONECT C20 4 C18 C21 S26 H20 CONECT C21 4 C20 C23 H211 H212 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H1 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT S26 2 C20 H26 CONECT N9 3 C18 C2 HN9 CONECT C2 4 N9 C11 C1 H2 CONECT C11 3 C2 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C19 4 C14 H191 H192 H193 CONECT C1 4 C2 C3 H11 H12 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H1 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 S26 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET OIR 52 HETNAM OIR N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE FORMUL OIR C21 H24 N2 O4 S1 RESIDUE OIS 94 CONECT N6 2 C40 O7 CONECT N1 3 C2 C1 H1 CONECT C2 4 N1 C4 C3 H2 CONECT N2 3 C5 C8 S1 CONECT N3 2 C24 C28 CONECT C4 4 C2 C11 H41 H42 CONECT N4 3 C6 C19 C20 CONECT C5 4 N2 C3 H51 H52 CONECT C6 4 N4 C31 H4 H6 CONECT O1 2 C3 HO1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C1 CONECT C1 3 N1 O4 C19 CONECT C3 4 C2 C5 O1 H3 CONECT C7 4 C8 C17 C18 H7 CONECT C8 4 N2 C7 H81 H82 CONECT S1 4 N2 O2 O3 C38 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C7 H171 H172 H173 CONECT C18 4 C7 H181 H182 H183 CONECT C19 4 N4 C1 C21 H19 CONECT C20 3 N4 N5 O5 CONECT C21 4 C19 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N5 3 C20 C31 C10 CONECT O5 1 C20 CONECT C31 4 C6 N5 H5 H31 CONECT C32 3 C34 C38 H32 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 S1 C32 C37 CONECT C40 3 N6 C35 H402 CONECT C10 4 N5 C24 H101 H102 CONECT C24 3 N3 C10 C9 CONECT C9 3 C24 S2 H9 CONECT C28 3 N3 S2 C25 CONECT S2 2 C9 C28 CONECT O7 2 N6 HO7 CONECT C25 4 C28 H251 H252 H253 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C6 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H5 1 C31 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H402 1 C40 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET OIS 94 HETSYN OIS OXIMINOARYLSULFONAMIDE HETNAM OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL HETNAM 2 OIS )-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-ME HETNAM 3 OIS THYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLI HETNAM 4 OIS DIN-1-YL)BUTANAMIDE FORMUL OIS C34 H46 N6 O6 S2 RESIDUE OJ8 52 CONECT C12 4 C13 CAP CAQ H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 3 C13 NAS OAU CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAC NAR HAG CONECT CAH 3 CAD CAV HAH CONECT CAI 3 CAE CAV HAI CONECT CAJ 3 CAF CAZ HAJ CONECT CAK 3 CAL CAW HAK CONECT CAL 3 CAK CAX HAL CONECT CAM 3 NAS CBA HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 4 CAP CAY HAO HAOA CONECT CAP 4 C12 CAO HAP HAPA CONECT CAQ 4 C12 CAX HAQ HAQA CONECT NAR 2 CAG CAZ CONECT NAS 2 C15 CAM CONECT OAT 2 CAV CAW CONECT OAU 2 C15 CBA CONECT CAV 3 CAH CAI OAT CONECT CAW 3 CAK CAN OAT CONECT CAX 3 CAL CAQ CAY CONECT CAY 3 CAN CAO CAX CONECT CAZ 3 CAJ NAR CBA CONECT CBA 3 CAM OAU CAZ CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET OJ8 52 HETNAM OJ8 (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl]( HETNAM 2 OJ8 5-pyridin-2-yl-1,3-oxazol-2-yl)methanol FORMUL OJ8 C25 H22 N2 O3 RESIDUE OKA 125 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C44 O3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 O5 H71 CONECT C8 4 C7 C9 O4 O6 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C43 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O6 H121 CONECT C13 4 C12 C14 C42 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 O7 H161 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 O7 O8 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O9 H221 CONECT C23 4 C22 C24 O8 H231 CONECT C24 4 C23 C25 O10 H241 CONECT C25 3 C24 C26 C41 CONECT C26 4 C25 C27 O9 H261 CONECT C27 4 C26 C28 O11 H271 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C40 H291 CONECT C30 4 C29 C31 O12 H301 CONECT C31 4 C30 C32 C39 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 O12 O13 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 O13 H381 H382 CONECT C39 4 C31 H391 H392 H393 CONECT C40 4 C29 H401 H402 H403 CONECT C41 3 C25 H411 H412 CONECT C42 4 C13 H421 H422 H423 CONECT C43 4 C10 H431 H432 H433 CONECT C44 4 C2 H441 H442 H443 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C2 HO3 CONECT O4 2 C4 C8 CONECT O5 2 C7 HO5 CONECT O6 2 C8 C12 CONECT O7 2 C16 C19 CONECT O8 2 C19 C23 CONECT O9 2 C22 C26 CONECT O10 2 C24 HO10 CONECT O11 2 C27 HO11 CONECT O12 2 C30 C34 CONECT O13 2 C34 C38 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO10 1 O10 CONECT HO11 1 O11 END HET OKA 125 HETSYN OKA 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN HETNAM OKA OKADAIC ACID FORMUL OKA C44 H68 O13 RESIDUE OKD 82 CONECT CAA 4 OBC HAA1 HAA2 HAA3 CONECT OBC 2 CAA CAL CONECT CAL 4 OBC CAM HAL1 HAL2 CONECT CAM 4 CAL OBD HAM1 HAM2 CONECT OBD 2 CAM CAN CONECT CAN 4 OBD CAO HAN1 HAN2 CONECT CAO 4 CAN OBE HAO1 HAO2 CONECT OBE 2 CAO CAP CONECT CAP 4 OBE CAQ HAP1 HAP2 CONECT CAQ 4 CAP OBF HAQ1 HAQ2 CONECT OBF 2 CAQ CAR CONECT CAR 4 OBF CAS HAR1 HAR2 CONECT CAS 4 CAR OBG HAS1 HAS2 CONECT OBG 2 CAS CAX CONECT CAX 4 OBG CBL HAX1 HAX2 CONECT CBL 3 CAX CAI NAY CONECT CAI 3 CBL NBO HAI CONECT NAY 2 CBL NAZ CONECT NAZ 2 NAY NBO CONECT NBO 3 CAI NAZ CAW CONECT CAW 4 NBO CAK HAW1 HAW2 CONECT CAK 4 CAW CAJ HAK1 HAK2 CONECT CAJ 4 CAK CB HAJ1 HAJ2 CONECT CB 4 CAJ CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA CBK H CONECT CBK 3 N OAE NBB CONECT OAE 1 CBK CONECT NBB 3 CBK CBN HBB CONECT CBN 4 NBB CBJ CAV HBN CONECT CBJ 3 CBN OAH OAD CONECT OAH 1 CBJ CONECT OAD 2 CBJ HAD CONECT CAV 4 CBN CAT HAV1 HAV2 CONECT CAT 4 CAV CBH HAT1 HAT2 CONECT CBH 3 CAT OAF OAB CONECT OAF 1 CBH CONECT OAB 2 CBH HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAI 1 CAI CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HBB 1 NBB CONECT HBN 1 CBN CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAD 1 OAD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAB 1 OAB END HET OKD 82 HETNAM OKD N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1 HETNAM 2 OKD -YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC HETNAM 3 OKD ACID FORMUL OKD C24 H41 N5 O12 RESIDUE OKH 67 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 C17 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 C11 CONECT C8 3 N7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 C20 C24 CONECT C11 4 N7 C12 C13 H11 CONECT C12 3 C11 O14 N15 CONECT C13 4 C11 C25 C29 H13 CONECT O14 1 C12 CONECT N15 3 C12 C16 HN15 CONECT C16 4 N15 C30 C34 H16 CONECT C17 3 C2 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 3 C10 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL35 CONECT C23 3 C22 C24 H23 CONECT C24 3 C10 C23 H24 CONECT C25 4 C13 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C13 C28 H29 H29A CONECT C30 4 C16 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C16 C33 H34 H34A CONECT CL35 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H18 1 O18 END HET OKH 67 HETNAM OKH 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylam HETNAM 2 OKH ino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid FORMUL OKH C28 H32 Cl1 N3 O3 RESIDUE OKI 64 CONECT C1 3 N2 N3 C9 CONECT N2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT C4 3 C5 N8 O10 CONECT C5 4 N2 C4 C11 H5 CONECT C6 3 N2 C7 C19 CONECT C7 3 N3 C6 C20 CONECT N8 3 C4 C15 HN8 CONECT C9 3 C1 C12 C13 CONECT O10 1 C4 CONECT C11 4 C5 C21 C22 H11 CONECT C12 3 C9 C16 H12 CONECT C13 3 C9 C17 H13 CONECT C14 3 C16 C17 CL18 CONECT C15 4 N8 C23 C24 H15 CONECT C16 3 C12 C14 H16 CONECT C17 3 C13 C14 H17 CONECT CL18 1 C14 CONECT C19 3 C6 C25 H19 CONECT C20 3 C7 C26 H20 CONECT C21 4 C11 C28 H21 H21A CONECT C22 4 C11 C27 H22 H22A CONECT C23 4 C15 C30 H23 H23A CONECT C24 4 C15 C29 H24 H24A CONECT C25 3 C19 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C27 4 C22 C31 H27 H27A CONECT C28 4 C21 C31 H28 H28A CONECT C29 4 C24 C32 H29 H29A CONECT C30 4 C23 C32 H30 H30A CONECT C31 4 C27 C28 H31 H31A CONECT C32 4 C29 C30 H32 H32A CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET OKI 64 HETNAM OKI (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-di HETNAM 2 OKI cyclohexylethanamide FORMUL OKI C27 H32 Cl1 N3 O1 RESIDUE OKJ 27 CONECT C1 4 O1 C2 C3 H43 CONECT O1 2 C1 H41 CONECT O2 1 C2 CONECT C2 3 C1 O2 H42 CONECT C3 4 C1 C4 N1 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O3 C9 CONECT O3 2 C8 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N1 3 C3 H11 H12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 O3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N1 CONECT H41 1 O1 CONECT H43 1 C1 CONECT H12 1 N1 CONECT H42 1 C2 END HET OKJ 27 HETNAM OKJ (2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal FORMUL OKJ C10 H13 N1 O3 RESIDUE OL1 50 CONECT O14 2 C13 H14 CONECT C13 4 O14 C15 C12 OXT CONECT C15 3 C13 O19 N16 CONECT O19 2 C15 C18 CONECT C18 3 O19 C20 C17 CONECT C20 3 C18 C25 N21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 N21 H22 CONECT N21 2 C20 C22 CONECT C17 3 C18 N16 H17 CONECT N16 2 C15 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C3 H71C H72C CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT OXT 2 C13 HXT CONECT HXT 1 OXT CONECT H14 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 END HET OL1 50 HETNAM OL1 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1- HETNAM 2 OL1 diol FORMUL OL1 C21 H24 N2 O3 RESIDUE OL2 54 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 H021 H022 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C28 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 C26 CONECT C07 3 C06 N08 C24 CONECT N08 2 C07 C09 CONECT C09 3 N08 C10 C22 CONECT C10 3 C09 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C18 3 C15 O19 C21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C21 3 C10 C18 H21 CONECT C22 3 C09 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 C07 N23 N25 CONECT N25 3 C24 H251 H252 CONECT C26 3 C06 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C04 C27 C29 CONECT C29 3 C28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H05 1 C05 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H27 1 C27 CONECT H31 1 O31 END HET OL2 54 HETNAM OL2 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-et HETNAM 2 OL2 hoxybenzoic acid FORMUL OL2 C22 H23 N3 O6 RESIDUE OLA 54 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET OLA 54 HETNAM OLA OLEIC ACID FORMUL OLA C18 H34 O2 RESIDUE OLB 65 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT O19 1 C1 CONECT O20 2 C1 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C22 HO23 CONECT C24 4 C22 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 C8 H18 H19 CONECT C8 4 C7 C9 H20 H211 CONECT C9 3 C8 C10 H221 CONECT C10 3 C9 C11 H23 CONECT C11 4 C10 H241 H25 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H211 1 C8 CONECT H221 1 C9 CONECT H23 1 C10 CONECT H241 1 C11 CONECT H25 1 C11 CONECT C12 4 C11 H26 C13 H27 CONECT H26 1 C12 CONECT C13 4 C12 C14 H28 H29 CONECT H27 1 C12 CONECT C14 4 C13 H30 H31 C15 CONECT H28 1 C13 CONECT H29 1 C13 CONECT H30 1 C14 CONECT H31 1 C14 CONECT C15 4 C14 C16 H32 H33 CONECT C16 4 C15 H34 H35 C17 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C16 CONECT H35 1 C16 CONECT C17 4 C16 C18 H36 H37 CONECT C18 4 C17 H38 H39 H40 CONECT H36 1 C17 CONECT H37 1 C17 CONECT H38 1 C18 CONECT H39 1 C18 CONECT H40 1 C18 END HET OLB 65 HETNAM OLB (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate FORMUL OLB C21 H40 O4 RESIDUE OLC 65 CONECT C18 4 C17 H18 H18A H18B CONECT C10 3 C9 C11 H10 CONECT C9 3 C10 C8 H9 CONECT C17 4 C18 C16 H17 H17A CONECT C11 4 C10 C12 H11 H11A CONECT C8 4 C9 C7 H8 H8A CONECT C24 4 C22 O25 H24 H24A CONECT C16 4 C17 C15 H16 H16A CONECT C12 4 C11 C13 H12 H12A CONECT C7 4 C8 C6 H7 H7A CONECT C15 4 C16 C14 H15 H15A CONECT C13 4 C12 C14 H13 H13A CONECT C6 4 C7 C5 H6 H6A CONECT C14 4 C15 C13 H14 H14A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C21 4 C22 O20 H21 H21A CONECT C1 3 C2 O19 O20 CONECT C22 4 C24 C21 O23 H22 CONECT O19 1 C1 CONECT O25 2 C24 HO25 CONECT O23 2 C22 HO23 CONECT O20 2 C21 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO25 1 O25 CONECT HO23 1 O23 END HET OLC 65 HETSYN OLC 1-Oleoyl-R-glycerol HETNAM OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate FORMUL OLC C21 H40 O4 RESIDUE OLD 35 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 3 CG CE1 CH CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT CH 4 ND1 C9 HH HHA CONECT CG1 3 CD1 CD3 C9 CONECT CD1 3 CG1 CE3 HD1 CONECT CE3 3 CD1 CZ HE3 CONECT CD3 3 CG1 CE2 HD3 CONECT CE2 3 CD3 CZ HE2 CONECT CZ 3 CE3 CE2 BR CONECT BR 1 CZ CONECT C9 3 CH CG1 O2 CONECT O2 1 C9 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 CH CONECT HHA 1 CH CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE2 1 CE2 CONECT HOXT 1 OXT END HET OLD 35 HETNAM OLD 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine FORMUL OLD C14 H14 Br1 N3 O3 RESIDUE OLE 21 CONECT ON 2 CA HO CONECT CA 4 ON C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HO 1 ON CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET OLE 21 HETNAM OLE 2-HYDROXY-4-METHYL-PENTANOIC ACID FORMUL OLE C6 H12 O3 RESIDUE OLF 64 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C14 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C10 CONECT C6 3 C7 N9 O19 CONECT C7 4 N1 C6 C23 H7 CONECT C8 3 C4 C11 H8 CONECT N9 3 C6 C12 HN9 CONECT C10 3 C5 C15 H10 CONECT C11 3 C8 C15 F26 CONECT C12 3 N9 C18 C21 CONECT C13 3 C16 O20 O28 CONECT C14 3 C2 C24 C25 CONECT C15 3 C10 C11 F27 CONECT C16 3 C13 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 C33 CONECT O19 1 C6 CONECT O20 1 C13 CONECT C21 3 C12 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 4 C7 C34 C35 H23 CONECT C24 3 C14 C30 H24 CONECT C25 3 C14 C31 H25 CONECT F26 1 C11 CONECT F27 1 C15 CONECT O28 2 C13 H28 CONECT C29 3 C30 C31 CL32 CONECT C30 3 C24 C29 H30 CONECT C31 3 C25 C29 H31 CONECT CL32 1 C29 CONECT C33 4 C18 H33 H33A H33B CONECT C34 4 C23 C37 H34 H34A CONECT C35 4 C23 C36 H35 H35A CONECT C36 4 C35 C38 H36 H36A CONECT C37 4 C34 C38 H37 H37A CONECT C38 4 C36 C37 H38 H38A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H28 1 O28 END HET OLF 64 HETNAM OLF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OLF azol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic ac HETNAM 3 OLF id FORMUL OLF C29 H26 Cl1 F2 N3 O3 RESIDUE OLI 54 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET OLI 54 HETNAM OLI OLEIC ACID FORMUL OLI C18 H34 O2 RESIDUE OLN 30 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE O2 NH2 CONECT O2 1 CZ CONECT NH2 3 CZ HH21 HH22 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HO 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OLN 30 HETSYN OLN N-ACETYL-L-CITRULLINE HETNAM OLN (S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID FORMUL OLN C8 H15 N3 O4 RESIDUE OLO 40 CONECT N 3 C C7A C3 CONECT C 3 N N1 H CONECT N1 2 C C3A CONECT C3A 3 N1 C7A C1 CONECT C7A 3 N C3A N3 CONECT C1 3 C3A N2 N5 CONECT N2 2 C1 C2 CONECT C2 3 N2 N3 N4 CONECT N3 2 C7A C2 CONECT C3 4 N H31 H32 H33 CONECT N4 3 C2 C4 HN4 CONECT C4 4 N4 C5 H41 H42 CONECT C5 4 C4 O H51 H52 CONECT O 2 C5 HO CONECT N5 3 C1 C6 HN5 CONECT C6 4 N5 C12 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C7 C11 CONECT H 1 C CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN4 1 N4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET OLO 40 HETNAM OLO OLOMOUCINE FORMUL OLO C15 H18 N6 O1 RESIDUE OLP 43 CONECT CAH 3 CAQ CAR HAH CONECT CAQ 3 CAH CL CAF CONECT CL 1 CAQ CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAR HAG CONECT CAR 3 CAH CAG N6 CONECT N6 2 CAR C6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAW C4 CONECT CAW 4 N9 CAB CAA HAW CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAK H2 CONECT CAK 4 N2 CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAC HAJ1 HAJ2 CONECT OAC 2 CAJ HAC CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT H8 1 C8 CONECT HAW 1 CAW CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H3 1 N3 CONECT H2 1 N2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC END HET OLP 43 HETNAM OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYL HETNAM 2 OLP PURINE FORMUL OLP C16 H19 Cl1 N6 O1 RESIDUE OLT 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB CD1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 OG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET OLT 20 HETNAM OLT O-METHYL-L-THREONINE FORMUL OLT C5 H11 N1 O3 RESIDUE OLU 22 CONECT O6' 1 C4' CONECT C4' 3 O6' N3' C5' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' S1' C2 CONECT S1' 2 C2' C5' CONECT C5' 4 C4' S1' H5'1 H5'2 CONECT C2 3 C2' S1 N3 CONECT S1 2 C2 C5 CONECT C5 3 S1 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C4 3 C5 N3 C9 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT O7 2 C7 HO7 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO7 1 O7 END HET OLU 22 HETSYN OLU OXYLUCIFERIN HETNAM OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-O HETNAM 2 OLU NE FORMUL OLU C10 H6 N2 O2 S2 RESIDUE OLZ 22 CONECT OXT 2 C HOXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB CD CONECT CD 4 OG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE HNZ HNZA CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HNZ 1 NZ CONECT HNZA 1 NZ END HET OLZ 22 HETNAM OLZ O-(2-aminoethyl)-L-serine FORMUL OLZ C5 H12 N2 O3 RESIDUE OM1 58 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C17 H16 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C18 H17 CONECT C23 3 C24 C22 H23 CONECT C6 3 C7 C5 H6 CONECT C10 3 C9 C5 H10 CONECT C24 3 C23 C25 H24 CONECT C7 3 C6 C8 H7 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C18 C2 CONECT C30 3 C22 C29 C31 CONECT C5 3 C6 C10 C4 CONECT C18 3 C17 C13 C19 CONECT C22 3 C23 C30 C21 CONECT C25 3 C24 C29 O26 CONECT C29 3 C30 C25 O28 CONECT C8 3 C7 C9 O11 CONECT C2 3 C13 N3 O1 CONECT C31 3 C30 O33 O32 CONECT C27 4 O26 O28 H271 H272 CONECT C12 4 O11 H121 H122 H123 CONECT C4 4 C5 N3 H41C H42C CONECT C19 4 C18 N20 H191 H192 CONECT C21 4 C22 N20 H211 H212 CONECT N3 3 C2 C4 H3 CONECT N20 4 C19 C21 H20 H220 CONECT O33 2 C31 H33 CONECT O1 1 C2 CONECT O32 1 C31 CONECT O26 2 C25 C27 CONECT O28 2 C29 C27 CONECT O11 2 C8 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H3 1 N3 CONECT H33 1 O33 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H20 1 N20 CONECT H220 1 N20 END HET OM1 58 HETNAM OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYP HETNAM 2 OM1 HENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM FORMUL OM1 C25 H25 N2 O6 1+ RESIDUE OM2 56 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C19 CONECT C10 3 C5 C8 C20 CONECT C11 3 C6 C12 O28 CONECT C12 3 C8 C11 O29 CONECT C13 3 C7 N23 O26 CONECT C14 3 C8 O25 O27 CONECT C15 4 O28 O29 H151 H152 CONECT C16 4 C21 H161 H162 H163 CONECT C17 4 C22 H171 H172 H173 CONECT C18 4 N24 H181 H182 H183 CONECT C19 4 C9 N24 H191 H192 CONECT C20 4 C10 N24 H201 H202 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C17 C21 N23 H22 CONECT N23 3 C13 C22 H23 CONECT N24 4 C18 C19 C20 H224 CONECT O25 1 C14 CONECT O26 1 C13 CONECT O27 2 C14 H27 CONECT O28 2 C11 C15 CONECT O29 2 C12 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 N23 CONECT H27 1 O27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H224 1 N24 END HET OM2 56 HETNAM OM2 (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CA HETNAM 2 OM2 RBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM FORMUL OM2 C22 H27 N2 O5 1+ RESIDUE OM3 63 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C23 CONECT C10 3 C5 C8 C24 CONECT C11 3 C6 C12 O31 CONECT C12 3 C8 C11 O32 CONECT C13 3 C7 N26 O29 CONECT C14 3 C8 O28 O30 CONECT C15 4 C16 C17 H151 H152 CONECT C16 4 C15 C18 H161 H162 CONECT C17 4 C15 C19 H171 H172 CONECT C18 4 C16 C21 H181 H182 CONECT C19 4 C17 C21 H191 H192 CONECT C20 4 O31 O32 H201 H202 CONECT C21 4 C18 C19 C25 H21 CONECT C22 4 N27 H221 H222 H223 CONECT C23 4 C9 N27 H231 H232 CONECT C24 4 C10 N27 H241 H242 CONECT C25 4 C21 N26 H251 H252 CONECT N26 3 C13 C25 H26 CONECT N27 4 C22 C23 C24 H227 CONECT O28 2 C14 H28 CONECT O29 1 C13 CONECT O30 1 C14 CONECT O31 2 C11 C20 CONECT O32 2 C12 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 N26 CONECT H28 1 O28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H227 1 N27 END HET OM3 63 HETNAM OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHE HETNAM 2 OM3 XYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM FORMUL OM3 C25 H31 N2 O5 1+ RESIDUE OMB 4 CONECT O 1 C CONECT C 3 O HC1 HC2 CONECT HC1 1 C CONECT HC2 1 C END HET OMB 4 HETNAM OMB OXYMETHYLENE BRIDGING GROUP FORMUL OMB C1 H2 O1 RESIDUE OMC 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET OMC 38 HETNAM OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE FORMUL OMC C10 H16 N3 O8 P1 RESIDUE OMD 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HO6 1 O6' CONECT HO2 1 O2 END HET OMD 20 HETSYN OMD HOMOGENTISIC ACID HETNAM OMD 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID FORMUL OMD C8 H8 O4 RESIDUE OME 5 CONECT O1 1 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OME 5 HETNAM OME METHOXY GROUP FORMUL OME C1 H3 O1 RESIDUE OMG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET OMG 41 HETNAM OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL OMG C11 H16 N5 O8 P1 RESIDUE OMH 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P CONECT P 4 OG O3 O2 O1 CONECT O3 2 P HO3 CONECT O2 1 P CONECT O1 2 P C31 CONECT C31 4 O1 H31 H31A H31B CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HBA 1 CB xxCONECT HO3 1 O3 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HXT 1 OXT END HET OMH 22 HETNAM OMH O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine FORMUL OMH C4 H10 N1 O6 P1 RESIDUE OMK 61 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C12 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C10 CONECT C6 3 C7 N9 O15 CONECT C7 4 N1 C6 C17 H7 CONECT C8 3 C4 C11 H8 CONECT N9 3 C6 C14 HN9 CONECT C10 3 C5 C13 H10 CONECT C11 3 C8 C13 F20 CONECT C12 3 C2 C18 C19 CONECT C13 3 C10 C11 F21 CONECT C14 3 N9 C16 C26 CONECT O15 1 C6 CONECT C16 3 C14 C27 C28 CONECT C17 4 C7 C29 C30 H17 CONECT C18 3 C12 C24 H18 CONECT C19 3 C12 C23 H19 CONECT F20 1 C11 CONECT F21 1 C13 CONECT C22 3 C23 C24 CL25 CONECT C23 3 C19 C22 H23 CONECT C24 3 C18 C22 H24 CONECT CL25 1 C22 CONECT C26 3 C14 C31 H26 CONECT C27 4 C16 H27 H27A H27B CONECT C28 3 C16 C32 H28 CONECT C29 4 C17 C34 H29 H29A CONECT C30 4 C17 C33 H30 H30A CONECT C31 3 C26 C32 H31 CONECT C32 3 C28 C31 H32 CONECT C33 4 C30 C35 H33 H33A CONECT C34 4 C29 C35 H34 H34A CONECT C35 4 C33 C34 H35 H35A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 END HET OMK 61 HETNAM OMK (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol HETNAM 2 OMK -1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide FORMUL OMK C28 H26 Cl1 F2 N3 O1 RESIDUE OMM 61 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C14 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C10 CONECT C6 3 C7 N9 O19 CONECT C7 4 N1 C6 C23 H7 CONECT C8 3 C4 C11 H8 CONECT N9 3 C6 C12 HN9 CONECT C10 3 C5 C15 H10 CONECT C11 3 C8 C15 F26 CONECT C12 3 N9 C17 C21 CONECT C13 3 C16 O20 O29 CONECT C14 3 C2 C24 C25 CONECT C15 3 C10 C11 F27 CONECT C16 3 C13 C18 C22 CONECT C17 3 C12 C18 F28 CONECT C18 3 C16 C17 H18 CONECT O19 1 C6 CONECT O20 1 C13 CONECT C21 3 C12 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 4 C7 C34 C35 H23 CONECT C24 3 C14 C32 H24 CONECT C25 3 C14 C31 H25 CONECT F26 1 C11 CONECT F27 1 C15 CONECT F28 1 C17 CONECT O29 2 C13 H29 CONECT C30 3 C31 C32 CL33 CONECT C31 3 C25 C30 H31 CONECT C32 3 C24 C30 H32 CONECT CL33 1 C30 CONECT C34 4 C23 C37 H34 H34A CONECT C35 4 C23 C36 H35 H35A CONECT C36 4 C35 C38 H36 H36A CONECT C37 4 C34 C38 H37 H37A CONECT C38 4 C36 C37 H38 H38A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H29 1 O29 END HET OMM 61 HETNAM OMM 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OMM azol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic ac HETNAM 3 OMM id FORMUL OMM C28 H23 Cl1 F3 N3 O3 RESIDUE OMN 28 CONECT C1 4 N1 H11A H12 H13 CONECT N1 3 C1 N2 C4 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C6 CONECT C3 3 C2 BR1 C4 CONECT BR1 1 C3 CONECT C4 3 N1 C3 C5 CONECT C5 4 C4 F1 F2 F3 CONECT F1 1 C5 CONECT F2 1 C5 CONECT F3 1 C5 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 3 C8 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 F4 CONECT F4 1 C12 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H11 1 C11 END HET OMN 28 HETNAM OMN 4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METH HETNAM 2 OMN YL-5-TRIFLUOROMETHYL-PYRAZOL FORMUL OMN C12 H6 Br1 Cl1 F4 N2 O2 RESIDUE OMO 6 CONECT OM1 1 MO CONECT MO 3 OM1 OR1 OM2 CONECT OR1 2 MO HO1 CONECT OM2 2 MO HO2 CONECT HO1 1 OR1 CONECT HO2 1 OM2 END HET OMO 6 HETNAM OMO MO(VI)(=O)(OH)2 CLUSTER FORMUL OMO H2 Mo1 O3 6+ RESIDUE OMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HO7 1 O72 END HET OMP 37 HETNAM OMP OROTIDINE-5'-MONOPHOSPHATE FORMUL OMP C10 H13 N2 O11 P1 RESIDUE OMT 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 4 CG CE OD1 OD2 CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT OD2 1 SD CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET OMT 22 HETNAM OMT S-DIOXYMETHIONINE FORMUL OMT C5 H11 N1 O4 S1 RESIDUE OMU 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET OMU 37 HETNAM OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL OMU C10 H15 N2 O9 P1 RESIDUE OMX 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OC CG HB CONECT OC 2 CB HC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HC 1 OC CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET OMX 25 HETNAM OMX (betaR)-beta-hydroxy-L-Tyrosine FORMUL OMX C9 H11 N1 O4 RESIDUE OMY 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT OCZ 2 CZ HCZ CONECT CE2 3 CZ CD2 HE2 CONECT CE1 3 CZ CD1 CL CONECT CZ 3 OCZ CE2 CE1 CONECT CG 3 CD2 CD1 CB CONECT CD2 3 CE2 CG HD2 CONECT CD1 3 CE1 CG HD1 CONECT CB 4 CA CG ODE HB CONECT CL 1 CE1 CONECT O 1 C CONECT C 3 CA O OXT CONECT ODE 2 CB HDE CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HCZ 1 OCZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HXT 1 OXT CONECT HDE 1 ODE END HET OMY 25 HETNAM OMY (betaR)-3-chloro-beta-hydroxy-L-tyrosine FORMUL OMY C9 H10 Cl1 N1 O4 RESIDUE OMZ 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OC CG HB CONECT OC 2 CB HC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CL CZ CONECT CL 1 CE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HC 1 OC CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH END HET OMZ 25 HETNAM OMZ (betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE FORMUL OMZ C9 H10 Cl1 N1 O4 RESIDUE ON0 98 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBT CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBP CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBP CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 CAN CBC HAP CONECT CBC 3 CAO CAP CBP CONECT CBP 4 O4 O6 CBC HBP CONECT CBD 4 CAT CBI NAB HBD CONECT CAT 4 CBD CBE HAT HATA CONECT CBE 4 CAT CBT NAC HBE CONECT CBT 4 O1 CBE CBW HBT CONECT CBW 4 CBT CBI O1' HBW CONECT CBI 4 CBD CBW OAH HBI CONECT NAB 3 CBD HNAC HNAD CONECT NAC 3 CBE HNAE HNAF CONECT O1' 2 CBW C1' CONECT OAH 2 CBI HOAH CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O1' O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' CBQ CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CBM 4 OAV CBJ CAQ HBM CONECT OAV 2 CBM CBQ CONECT CBQ 4 O3' OAV CBF HBQ CONECT CBF 4 CBQ NAD CBH HBF CONECT NAD 3 CBF HNAG HNAH CONECT CBH 4 CBF OAG CBJ HBH CONECT OAG 2 CBH HOAG CONECT CBJ 4 CBM CBH OAI HBJ CONECT OAI 2 CBJ HOAI CONECT CAQ 4 CBM NAA HAQ HAQA CONECT NAA 3 CAQ HNAA HNAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HBP 1 CBP CONECT HBD 1 CBD CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBE 1 CBE CONECT HBT 1 CBT CONECT HBW 1 CBW CONECT HBI 1 CBI CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAE 1 NAC CONECT HNAF 1 NAC CONECT HOAH 1 OAH CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HBM 1 CBM CONECT HBQ 1 CBQ CONECT HBF 1 CBF CONECT HNAG 1 NAD CONECT HNAH 1 NAD CONECT HBH 1 CBH CONECT HOAG 1 OAG CONECT HBJ 1 CBJ CONECT HOAI 1 OAI CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET ON0 98 HETNAM ON0 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 ON0 ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3 HETNAM 3 ON0 -hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-al HETNAM 4 ON0 pha-D-glucopyranoside FORMUL ON0 C30 H49 N5 O14 RESIDUE ON1 28 CONECT C1 3 C2 C6 H1 CONECT N1 2 C8 C9 CONECT O1 2 C10 H71 CONECT CL1 1 C3 CONECT C2 3 C1 CL2 C3 CONECT N2 2 C8 C11 CONECT O2 2 C11 H8 CONECT CL2 1 C2 CONECT C3 3 CL1 C2 C4 CONECT O3 2 C12 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 1 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 N1 N2 C7 CONECT C9 3 N1 C10 C12 CONECT C10 3 O1 C9 C11 CONECT C11 3 N2 O2 C10 CONECT C12 3 O3 O4 C9 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H71 1 O1 CONECT H8 1 O2 END HET ON1 28 HETNAM ON1 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carbox HETNAM 2 ON1 ylic acid FORMUL ON1 C12 H8 Cl2 N2 O4 RESIDUE ONA 64 CONECT CA7 4 NA1 HA71 HA72 HA73 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 1 PA CONECT O2A 2 PA H2A CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H2B CONECT O1B 2 PB PG CONECT PG 4 O1B O3G O1G O2G CONECT O3G 1 PG CONECT O1G 2 PG H1G CONECT O2G 2 PG H2G CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 CONECT HA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H1G 1 O1G xxCONECT H2G 1 O2G CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET ONA 64 HETSYN ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHA HETSYN 2 ONA TE HETNAM ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGE HETNAM 2 ONA N TRIPHOSPHATE) FORMUL ONA C18 H23 N6 O14 P3 RESIDUE ONB 26 CONECT CAA 3 CAC CAE HAA CONECT CAB 3 CAD CAF HAB CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAA CAL HAE CONECT CAF 3 CAB CAM HAF CONECT CAG 3 CAC CAN HAG CONECT CAH 3 CAD CAO HAH CONECT CAI 3 CAJ CAL HAI CONECT CAJ 3 CAI CAM HAJ CONECT NAK 3 CAN CAO HNAK CONECT CAL 3 CAE CAI CAN CONECT CAM 3 CAF CAJ CAO CONECT CAN 3 CAG NAK CAL CONECT CAO 3 CAH NAK CAM CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAK 1 NAK END HET ONB 26 HETNAM ONB 5H-dibenzo[b,f]azepine FORMUL ONB C14 H11 N1 RESIDUE ONE 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2 CONECT O3' 2 C3' HO3 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HO3 1 O3' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 END HET ONE 34 HETNAM ONE 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE FORMUL ONE C10 H14 N1 O8 P1 RESIDUE ONH 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD OZ HNE CONECT CG 4 CB CD HG HGA CONECT OZ 2 NE HOZ CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HOXT 1 OXT CONECT HOZ 1 OZ CONECT HNE 1 NE END HET ONH 22 HETNAM ONH N~5~-hydroxy-L-ornithine FORMUL ONH C5 H12 N2 O3 RESIDUE ONL 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OD CE CONECT OD 1 CD CONECT CE 4 CD HE1 HE2 HE3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET ONL 21 HETNAM ONL 5-OXO-L-NORLEUCINE FORMUL ONL C6 H11 N1 O3 RESIDUE ONM 65 CONECT CA7 4 NA1 HA71 HA72 HA73 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 1 PA CONECT O2A 2 PA H2A CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H2B CONECT O1B 2 PB PG CONECT PG 4 O1B O2G O3G O1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT O1G 2 PG H1G CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 CONECT HA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3G 1 O3G xxCONECT H1G 1 O1G CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET ONM 65 HETNAM ONM 3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE FORMUL ONM C18 H23 N6 O15 P3 RESIDUE ONO 70 CONECT O32 1 C30 CONECT C30 3 O32 N31 C24 CONECT N31 3 C30 C34 H31 CONECT C34 4 N31 C66 C35 H34 CONECT C66 3 C34 O67 H66 CONECT O67 1 C66 CONECT C35 4 C34 C62 C37 C36 CONECT C62 4 C35 H621 H622 H623 CONECT C37 4 C35 H371 H372 H373 CONECT C36 4 C35 H361 H362 H363 CONECT C24 3 C30 C23 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C21 CONECT C27 3 C26 O29 O28 CONECT O29 2 C27 H29 CONECT O28 1 C27 CONECT C21 3 C22 C26 C20 CONECT C20 3 C21 C19 C15 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 O44 N16 CONECT O44 2 C17 C58 CONECT C58 4 O44 H581 H582 H583 CONECT N16 2 C17 C15 CONECT C15 3 C20 N16 C13 CONECT C13 3 C15 O14 N7 CONECT O14 1 C13 CONECT N7 3 C13 C1 HN7 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 4 C4 N10 N9 H8 CONECT N10 3 C8 H101 H102 CONECT N9 3 C8 HN91 HN92 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H31 1 N31 CONECT H34 1 C34 CONECT H66 1 C66 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 O29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H3 1 C3 CONECT H2 1 C2 END HET ONO 70 HETNAM ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHO HETNAM 2 ONO XYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO] HETNAM 3 ONO CARBONYL}BENZOIC ACID FORMUL ONO C28 H31 N5 O6 RESIDUE ONP 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 xxCONECT HOB2 1 OB2 xxCONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET ONP 36 HETNAM ONP O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 ONP DE FORMUL ONP C8 H11 Be1 F3 N2 O9 P2 1- RESIDUE ONZ 25 CONECT C10 3 C9 C11 H1 CONECT C9 3 C10 C8 H2 CONECT C11 3 C10 C12 H3 CONECT C8 3 C9 C16 C6 CONECT C12 3 C11 C16 O13 CONECT C16 3 C8 C12 O15 CONECT C6 3 C8 N5 O7 CONECT C2 3 C4 O3 O1 CONECT C14 4 O13 O15 H4 H5 CONECT C4 4 C2 N5 H6 H7 CONECT N5 3 C6 C4 H8 CONECT O3 1 C2 CONECT O7 1 C6 CONECT O1 2 C2 H9 CONECT O13 2 C12 C14 CONECT O15 2 C16 C14 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N5 CONECT H9 1 O1 END HET ONZ 25 HETNAM ONZ 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid FORMUL ONZ C10 H9 N1 O5 RESIDUE OOA 25 CONECT C1 3 C2 O3 O31 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O1 1 C3 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O3 1 C1 CONECT O31 2 C1 HO' CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HO' 1 O31 END HET OOA 25 HETNAM OOA 3-OXOOCTANOIC ACID FORMUL OOA C8 H14 O3 RESIDUE OOF 61 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C12 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C9 CONECT C6 3 C7 N10 O15 CONECT C7 4 N1 C6 C18 H7 CONECT C8 3 C4 C11 H8 CONECT C9 3 C5 C13 H9 CONECT N10 3 C6 C21 HN10 CONECT C11 3 C8 C13 F24 CONECT C12 3 C2 C19 C20 CONECT C13 3 C9 C11 F25 CONECT C14 3 C16 O17 O26 CONECT O15 1 C6 CONECT C16 3 C14 C22 C23 CONECT O17 1 C14 CONECT C18 4 C7 C33 C34 H18 CONECT C19 3 C12 C30 H19 CONECT C20 3 C12 C31 H20 CONECT C21 3 N10 C28 C29 CONECT C22 3 C16 C28 H22 CONECT C23 3 C16 C29 H23 CONECT F24 1 C11 CONECT F25 1 C13 CONECT O26 2 C14 H26 CONECT C27 3 C30 C31 CL32 CONECT C28 3 C21 C22 H28 CONECT C29 3 C21 C23 H29 CONECT C30 3 C19 C27 H30 CONECT C31 3 C20 C27 H31 CONECT CL32 1 C27 CONECT C33 4 C18 C36 H33 H33A CONECT C34 4 C18 C35 H34 H34A CONECT C35 4 C34 C37 H35 H35A CONECT C36 4 C33 C37 H36 H36A CONECT C37 4 C35 C36 H37 H37A CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H26 1 O26 END HET OOF 61 HETNAM OOF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OOF azol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid FORMUL OOF C28 H24 Cl1 F2 N3 O3 RESIDUE OOK 61 CONECT N1 3 C2 C4 C9 CONECT C2 3 N1 N3 C17 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C10 CONECT C5 3 N3 C4 C14 CONECT C6 3 N7 C9 O21 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C11 C12 CONECT C9 4 N1 C6 C23 H9 CONECT C10 3 C4 C16 H10 CONECT C11 3 C8 C20 F27 CONECT C12 3 C8 C19 F26 CONECT C13 3 C15 C19 C20 CONECT C14 3 C5 C18 H14 CONECT C15 3 C13 O22 O30 CONECT C16 3 C10 C18 F28 CONECT C17 3 C2 C24 C25 CONECT C18 3 C14 C16 F29 CONECT C19 3 C12 C13 H19 CONECT C20 3 C11 C13 H20 CONECT O21 1 C6 CONECT O22 1 C15 CONECT C23 4 C9 C35 C36 H23 CONECT C24 3 C17 C33 H24 CONECT C25 3 C17 C32 H25 CONECT F26 1 C12 CONECT F27 1 C11 CONECT F28 1 C16 CONECT F29 1 C18 CONECT O30 2 C15 H30 CONECT C31 3 C32 C33 CL34 CONECT C32 3 C25 C31 H32 CONECT C33 3 C24 C31 H33 CONECT CL34 1 C31 CONECT C35 4 C23 C37 H35 H35A CONECT C36 4 C23 C38 H36 H36A CONECT C37 4 C35 C39 H37 H37A CONECT C38 4 C36 C39 H38 H38A CONECT C39 4 C37 C38 H39 H39A CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H30 1 O30 END HET OOK 61 HETNAM OOK 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OOK azol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoi HETNAM 3 OOK c acid FORMUL OOK C28 H22 Cl1 F4 N3 O3 RESIDUE OOP 82 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C4A C5A HN5 CONECT C6 3 C7 C5A H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O11 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4A CONECT N10 3 C1' C10 C9A CONECT C11 4 O11 C12 H11 H11A CONECT O11 2 PA C11 CONECT C12 4 C11 C16 H12 H12A CONECT C13 4 C14 C16 C4A H13 CONECT C14 4 C13 O15 H14 H14A CONECT C15 3 C16 H15 H15A CONECT O15 2 C14 HO15 CONECT C16 3 C12 C13 C15 CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 4 C4 N5 C10 C13 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 N5 C6 C9A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5A CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO15 1 O15 xxCONECT HO1A 1 O1A xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2B 1 O2B xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M END HET OOP 82 HETNAM OOP 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(pho HETNAM 2 OOP sphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8 HETNAM 3 OOP -dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin HETNAM 4 OOP -10(2H)-yl]-5-O-phosphono-D-ribitol FORMUL OOP C23 H35 N4 O17 P3 RESIDUE OP2 44 CONECT O6 2 C12 H6 CONECT C12 3 O6 C11 OBC CONECT C11 4 C12 O5 H111 H112 CONECT O5 2 C11 C10 CONECT C10 4 O5 C9 H101 H102 CONECT C9 4 C10 O4 H91C H92C CONECT O4 2 C9 C8 CONECT C8 4 O4 C7 H81C H82C CONECT C7 4 C8 O3 H71C H72C CONECT O3 2 C7 C6 CONECT C6 4 O3 C5 H61C H62C CONECT C5 4 C6 O2 H51C H52C CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41C H42C CONECT C3 4 C4 O1 H31C H32C CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21C H22C CONECT C1 4 C2 OXT H11C H12C CONECT OBC 1 C12 CONECT OXT 2 C1 HXT CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HXT 1 OXT END HET OP2 44 HETNAM OP2 2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]e HETNAM 2 OP2 thoxy]ethanoic acid FORMUL OP2 C12 H24 O8 RESIDUE OPA 27 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET OPA 27 HETNAM OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CA HETNAM 2 OPA RBOXYLIC ACID FORMUL OPA C10 H9 N1 O6 S1 RESIDUE OPB 44 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 N1 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C4 H181 H182 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C4 O3 CONECT C4 4 C18 C3 C5 H4 CONECT C5 3 C4 N1 O5 CONECT N1 3 C6 N2 C5 CONECT O3 1 C3 CONECT O5 1 C5 CONECT O9 2 C9 H9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4 1 C4 CONECT H9 1 O9 END HET OPB 44 HETSYN OPB OXYPHENBUTAZONE HETNAM OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DI HETNAM 2 OPB ONE FORMUL OPB C19 H20 N2 O3 RESIDUE OPC 142 CONECT CBF 4 CBE HBF1 HBF2 HBF3 CONECT CBE 4 CBF CBD HBE1 HBE2 CONECT CBD 4 CBE CBC HBD1 HBD2 CONECT CBC 4 CBD CBB HBC1 HBC2 CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAU HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP OAD OAN CONECT OAD 1 CAO CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL CAC CBI CONECT CAL 4 CAM OAK HAL1 HAL2 CONECT OAK 2 CAL PAJ CONECT PAJ 4 OAK OBH OAB OAI CONECT OBH 2 PAJ HBH CONECT OAB 1 PAJ CONECT OAI 2 PAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH NAF HAG1 HAG2 CONECT NAF 4 CAG CAE CBG CAA CONECT CAE 4 NAF HAE1 HAE2 HAE3 CONECT CBG 4 NAF HBG1 HBG2 HBG3 CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT CAC 4 CAM HAC1 HAC2 HAC3 CONECT CBI 4 CAM OBJ HBI1 HBI2 CONECT OBJ 2 CBI CBK CONECT CBK 3 OBJ OCC CBL CONECT OCC 1 CBK CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 3 CBQ CBS HBR CONECT CBS 3 CBR CBT HBS CONECT CBT 4 CBS CBU HBT1 HBT2 CONECT CBU 4 CBT CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL xxCONECT HBH 1 OBH CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB END HET OPC 142 HETSYN OPC DIOLEOYL-PHOSPHATIDYLCHOLINE HETNAM OPC (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC- HETNAM 2 OPC 8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN HETNAM 3 OPC -1-AMINIUM 4-OXIDE FORMUL OPC C45 H87 N1 O8 P1 1+ RESIDUE OPD 49 CONECT C8 3 C7 C9 H81 CONECT C7 3 C8 C6 H71 CONECT C5 4 C1 C4 C6 H51 CONECT C1 3 C5 O6 C2 CONECT O6 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 4 C5 C3 C11 H41 CONECT C11 4 C4 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O20 O19 CONECT O20 2 C18 H201 CONECT O19 1 C18 CONECT C6 4 C7 C5 H61 H62 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H51 1 C5 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 O20 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET OPD 49 HETSYN OPD 9R,13R-OPDA HETNAM OPD 9R,13R-12-OXOPHYTODIENOIC ACID FORMUL OPD C18 H28 O3 RESIDUE OPE 16 CONECT CA 4 CB O4 HA1 HA2 CONECT CB 4 CA N HB1 HB2 CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT O4 2 CA P CONECT N 3 CB HN1 HN2 CONECT P 4 O1 O2 O3 O4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT HN1 1 N CONECT HN2 1 N END HET OPE 16 HETSYN OPE COLAMINE PHOSPHORIC ACID HETNAM OPE PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER FORMUL OPE C2 H8 N1 O4 P1 RESIDUE OPG 24 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O8 C7 C6 CONECT O8 2 C5 C6 CONECT C7 4 C5 O7 H71 H72 CONECT C6 4 C1 C5 O8 H6 CONECT O7 2 C7 HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 END HET OPG 24 HETNAM OPG OXIRANPSEUDOGLUCOSE FORMUL OPG C7 H12 O5 RESIDUE OPH 25 CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS O CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 CA HO CONECT OS 2 C CS CONECT O 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT HO 1 OP END HET OPH 25 HETNAM OPH 2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER FORMUL OPH C10 H12 O3 RESIDUE OPI 54 CONECT OP1 2 CP2 HP1 CONECT CP2 4 OP1 CP3 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HPA0 CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT3 CT4 CT5 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT HP1 1 OP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HPA0 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET OPI 54 HETNAM OPI PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID FORMUL OPI C16 H30 N2 O6 RESIDUE OPL 19 CONECT C1 4 O1 C2 O2 H9 CONECT O1 2 C1 H8 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 H10 CONECT C3 4 C2 C4 O4 H3 CONECT O3 1 C4 CONECT C4 3 C3 O3 H4 CONECT O4 2 C3 HO4 CONECT C5 4 C2 H5 H5A H5B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 O1 CONECT H9 1 C1 CONECT H10 1 O2 END HET OPL 19 HETNAM OPL (2R,3R)-2,4,4-trihydroxy-3-methylbutanal FORMUL OPL C5 H10 O4 RESIDUE OPM 39 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET OPM 39 HETNAM OPM O1-PENTYL-MANNOSE FORMUL OPM C11 H22 O6 RESIDUE OPN 39 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' C7' CONECT C5' 4 N4' C' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' C1 H8'1 H8'2 CONECT C1 3 C8' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N10 CONECT C5 3 C6 C4 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C4 C9 CONECT OXT 2 C' HXT CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HXT 1 OXT END HET OPN 39 HETNAM OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDI HETNAM 2 OPN N-3-YL)-ACETYL]-AMINO}-ACETIC ACID FORMUL OPN C14 H17 N4 O4 1+ RESIDUE OPP 25 CONECT N 3 C1 C4 C5 CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N C3 O4 CONECT O4 1 C4 CONECT C5 4 N O H51 H52 CONECT O 2 C5 C5' CONECT C5' 4 O N' H5'1 H5'2 CONECT N' 3 C5' C1' C4' CONECT C1' 3 N' O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 N' C3' O4' CONECT O4' 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2' 1 C2' CONECT H3' 1 C3' END HET OPP 25 HETNAM OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIO HETNAM 2 OPP NE FORMUL OPP C10 H8 N2 O5 RESIDUE OPQ 82 CONECT C1 4 C2 H40 H41 H42 CONECT C2 4 C1 C3 H43 H44 CONECT C3 4 C2 C4 H45 H46 CONECT C4 4 C3 N5 H47 H48 CONECT N5 3 C4 C6 H49 CONECT C6 3 N5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C9 H50 H51 CONECT C9 4 C8 O11 C12 H10 CONECT O11 2 C9 H52 CONECT C12 4 C9 C14 N17 H13 CONECT C14 4 C12 C1A H53 H54 CONECT C1A 4 C14 C15 C16 H55 CONECT C15 4 C1A H56 H57 H58 CONECT C16 4 C1A H59 H60 H61 CONECT N17 3 C12 C18 H62 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N22 C36 H21 CONECT N22 3 C20 C23 H63 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H64 H65 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 C28 H66 CONECT C28 3 C27 C29 H67 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H68 CONECT C31 3 C30 C32 H69 CONECT C32 3 C31 C33 H70 CONECT C33 3 C32 C34 H71 CONECT C34 3 C29 C33 C35 CONECT C35 3 C26 C34 H72 CONECT C36 4 C20 C37 C38 H73 CONECT C37 4 C36 H74 H75 H76 CONECT C38 4 C36 C39 H77 H78 CONECT C39 4 C38 H79 H80 H81 CONECT H40 1 C1 CONECT H41 1 C1 CONECT H42 1 C1 CONECT H43 1 C2 CONECT H44 1 C2 CONECT H45 1 C3 CONECT H46 1 C3 CONECT H47 1 C4 CONECT H48 1 C4 CONECT H49 1 N5 CONECT H50 1 C8 CONECT H51 1 C8 CONECT H10 1 C9 CONECT H52 1 O11 CONECT H13 1 C12 CONECT H53 1 C14 CONECT H54 1 C14 CONECT H55 1 C1A CONECT H56 1 C15 CONECT H57 1 C15 CONECT H58 1 C15 CONECT H59 1 C16 CONECT H60 1 C16 CONECT H61 1 C16 CONECT H62 1 N17 CONECT H21 1 C20 CONECT H63 1 N22 CONECT H64 1 C25 CONECT H65 1 C25 CONECT H66 1 C27 CONECT H67 1 C28 CONECT H68 1 C30 CONECT H69 1 C31 CONECT H70 1 C32 CONECT H71 1 C33 CONECT H72 1 C35 CONECT H73 1 C36 CONECT H74 1 C37 CONECT H75 1 C37 CONECT H76 1 C37 CONECT H77 1 C38 CONECT H78 1 C38 CONECT H79 1 C39 CONECT H80 1 C39 CONECT H81 1 C39 END HET OPQ 82 HETNAM OPQ ((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-M HETNAM 2 OPQ ETHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-METHYLHEPTANAMIDE HETNAM 3 OPQ ) FORMUL OPQ C30 H45 N3 O4 RESIDUE OPR 34 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 O31 CONECT O3 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT O31 2 C3 H18 CONECT H18 1 O31 END HET OPR 34 HETNAM OPR (5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid FORMUL OPR C9 H18 N4 O3 RESIDUE OPS 19 CONECT CL 3 OM CN HL CONECT OM 1 CL CONECT CN 4 CL CO HN1 HN2 CONECT CO 4 CN SR HO1 HO2 CONECT SR 2 CO CS CONECT CS 3 SR OT CU CONECT OT 1 CS CONECT CU 4 CS CV HU1 HU2 CONECT CV 4 CU SW HV1 HV2 CONECT SW 1 CV CONECT HL 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HU1 1 CU CONECT HU2 1 CU CONECT HV1 1 CV CONECT HV2 1 CV END HET OPS 19 HETSYN OPS 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE HETNAM OPS 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE FORMUL OPS C6 H9 O2 S2 1- RESIDUE OPT 115 CONECT C1 4 C2 C7 H1 H1A CONECT C2 3 C1 O3 N16 CONECT C7 3 C1 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C14 C4 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C20 4 C17 SG2 H20 H20A CONECT C22 4 SG2 C23 H22 H22A CONECT C24 3 C23 C26 H24 CONECT C27 3 C25 C28 H27 CONECT N29 3 C30 C18 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT C35 4 N34 N36 N37 H541 CONECT O3 1 C2 CONECT C4 3 C9 C12 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT N16 3 C2 C17 HN16 CONECT C17 4 C20 N16 C18 H17 CONECT C18 3 N29 C17 O19 CONECT O19 1 C18 CONECT SG2 2 C20 C22 CONECT C23 3 C22 C24 C25 CONECT C25 3 C27 C23 H25 CONECT C26 3 C24 C28 H26 CONECT C28 3 C27 C26 H28 CONECT N34 3 C33 C35 HN34 CONECT N36 3 C35 HN36 HN3A CONECT N37 3 C35 HN37 H551 CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H44 H44A CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 O51 CONECT O51 2 C50 HO51 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN34 1 N34 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT HN37 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT HN60 1 N60 CONECT H541 1 C35 CONECT H551 1 N37 END HET OPT 115 HETNAM OPT S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diam HETNAM 2 OPT inomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide FORMUL OPT C47 H55 N7 O5 S1 RESIDUE OPY 32 CONECT C 3 O CA NAM CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAD HB HBA CONECT NAA 3 CAD HNAA HNAB CONECT CAD 4 CB NAA HAD HADA CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAI HAF HAFA CONECT CAG 4 CAE CAJ HAG HAGA CONECT CAI 4 CAF NAM HAI HAIA CONECT CAJ 4 CAG NAM HAJ HAJA CONECT NAM 3 C CAI CAJ CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET OPY 32 HETSYN OPY GSK237826A HETNAM OPY (3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine FORMUL OPY C9 H19 N3 O1 RESIDUE OQB 59 CONECT O37 2 C9 H37 CONECT C9 3 O37 O33 C10 CONECT O33 1 C9 CONECT C10 4 C9 C27 H101 H102 CONECT C27 4 C10 C28 N3 H27 CONECT C28 3 C27 O35 H28 CONECT O35 1 C28 CONECT N3 3 C27 C16 HN3 CONECT C16 3 N3 O34 C21 CONECT O34 1 C16 CONECT C21 3 C16 C12 C23 CONECT C12 3 C21 N1 H12 CONECT N1 2 C12 C14 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C14 H24 CONECT C14 3 N1 C24 C19 CONECT C19 4 C14 N6 H191 H192 CONECT N6 3 C19 C15 HN6 CONECT C15 3 N6 O36 C20 CONECT O36 1 C15 CONECT C20 3 C15 C22 C26 CONECT C22 3 C20 C8 H22 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C11 H25 CONECT C11 3 C25 C8 N2 CONECT C8 3 C22 C11 H8 CONECT N2 3 C11 C13 HN2 CONECT C13 3 N2 C29 N5 CONECT C29 3 C13 N4 H29 CONECT N4 2 C29 C31 CONECT N5 2 C13 C32 CONECT C32 3 N5 C31 C17 CONECT C31 3 N4 C32 C7 CONECT C17 3 C32 C30 H17 CONECT C30 3 C17 C18 H30 CONECT C18 3 C30 C7 H18 CONECT C7 3 C31 C18 H7 CONECT H37 1 O37 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H18 1 C18 CONECT H7 1 C7 END HET OQB 59 HETNAM OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-ME HETNAM 2 OQB THYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID FORMUL OQB C26 H22 N6 O5 RESIDUE OR5 27 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET OR5 27 HETNAM OR5 OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE FORMUL OR5 C5 H13 O8 P1 RESIDUE OR8 45 CONECT CL 1 C18 CONECT C18 3 CL N19 C15 CONECT N19 3 C18 C26 N20 CONECT C26 4 N19 H261 H262 H263 CONECT N20 2 N19 C21 CONECT C21 3 N20 C24 C15 CONECT C24 4 C21 H241 H242 H243 CONECT C15 3 C18 C21 S14 CONECT S14 4 C15 O16 O17 N13 CONECT O16 1 S14 CONECT O17 1 S14 CONECT N13 3 S14 C12 H13 CONECT C12 4 N13 C5 H121 H122 CONECT C5 3 C12 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C11 C8 CONECT C11 3 C7 C22 O10 CONECT C22 4 C11 H221 H222 H223 CONECT O10 2 C11 N9 CONECT N9 2 O10 C8 CONECT C8 3 C7 N9 C23 CONECT C23 4 C8 H231 H232 H233 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET OR8 45 HETNAM OR8 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL HETNAM 2 OR8 ]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE FORMUL OR8 C17 H19 Cl1 N4 O3 S1 RESIDUE ORA 39 CONECT C1 3 C2 C3 H1 CONECT N1 2 N2 C12 CONECT O1 2 S1 H11 CONECT S1 4 O1 O3 O4 C15 CONECT C2 3 C1 C5 H2 CONECT N2 2 N1 C13 CONECT O2 2 S2 H12 CONECT S2 4 O2 O5 O6 C16 CONECT C3 3 C1 C6 H3 CONECT O3 1 S1 CONECT C4 3 C7 C10 H4 CONECT O4 1 S1 CONECT C5 3 C2 C12 H5 CONECT O5 1 S2 CONECT C6 3 C3 C12 H6 CONECT O6 1 S2 CONECT C7 3 C4 C14 H7 CONECT O7 2 C14 HO7 CONECT C8 3 C10 C15 H8 CONECT C9 3 C15 C16 H9 CONECT C10 3 C4 C8 C11 CONECT C11 3 C10 C13 C16 CONECT C12 3 N1 C5 C6 CONECT C13 3 N2 C11 C14 CONECT C14 3 C7 O7 C13 CONECT C15 3 S1 C8 C9 CONECT C16 3 S2 C9 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O1 CONECT H12 1 O2 END HET ORA 39 HETSYN ORA Orange G HETNAM ORA 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfo HETNAM 2 ORA nic acid FORMUL ORA C16 H12 N2 O7 S2 RESIDUE ORB 44 CONECT F2 1 C2 CONECT C2 3 F2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 CL2 N6 CONECT CL2 1 C5 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H1 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C13 4 C10 C25 N14 H13 CONECT C25 4 C13 H251 H252 H253 CONECT N14 3 C13 S15 H14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C22 C19 CONECT C22 3 C18 C24 O21 CONECT C24 4 C22 H241 H242 H243 CONECT O21 2 C22 N20 CONECT N20 2 O21 C19 CONECT C19 3 C18 N20 C23 CONECT C23 4 C19 H231 H232 H233 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H14 1 N14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ORB 44 HETNAM ORB N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHY HETNAM 2 ORB L}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE FORMUL ORB C18 H17 Cl1 F1 N3 O3 S1 RESIDUE ORC 47 CONECT O13 1 S10 CONECT S10 4 O13 O11 C12 N8 CONECT O11 1 S10 CONECT C12 3 S10 C17 C14 CONECT C17 3 C12 C19 N16 CONECT C19 4 C17 H191 H192 H193 CONECT N16 2 C17 O15 CONECT O15 2 N16 C14 CONECT C14 3 C12 O15 C18 CONECT C18 4 C14 H181 H182 H183 CONECT N8 3 S10 C7 H8 CONECT C7 4 N8 C9 C5 H7 CONECT C9 4 C7 H91C H92C H93C CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C20 CONECT C20 3 C2 C24 C21 CONECT C24 3 C20 C26 O23 CONECT C26 4 C24 H261 H262 H263 CONECT O23 2 C24 N22 CONECT N22 2 O23 C21 CONECT C21 3 C20 N22 C25 CONECT C25 4 C21 H251 H252 H253 CONECT H8 1 N8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET ORC 47 HETNAM ORC (R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3, HETNAM 2 ORC 5-DIMETHYLISOXAZOLE-4-SULFONAMIDE FORMUL ORC C18 H21 N3 O4 S1 RESIDUE ORD 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD HE1 HE2 CONECT O 1 C CONECT OXT 2 C HXT CONECT C 3 CA O OXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HXT 1 OXT END HET ORD 21 HETNAM ORD D-ORNITHINE FORMUL ORD C5 H12 N2 O2 RESIDUE ORE 40 CONECT O7 2 C21 HO7 CONECT C21 3 O7 O6 C17 CONECT O6 1 C21 CONECT C17 3 C21 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C14 CONECT C20 3 C19 O5 O4 CONECT O5 1 C20 CONECT O4 2 C20 HO4 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C10 CONECT C10 3 C14 C9 C11 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 F2 C6 CONECT F2 1 C7 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C4 3 C9 C5 O2 CONECT C5 3 C6 C4 H5 CONECT C11 3 C10 C12 C3 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F1 C1 CONECT F1 1 C13 CONECT C3 3 C11 O2 C2 CONECT O2 2 C4 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 O1 CONECT O1 2 C1 HO1 CONECT HO7 1 O7 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 END HET ORE 40 HETSYN ORE OREGON GREEN 488 CARBOXYLATE HETNAM ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTH HETNAM 2 ORE ALIC ACID FORMUL ORE C21 H10 F2 O7 RESIDUE ORG 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C9 CONECT N7 3 C2 C16 HN7 CONECT N8 3 C4 C10 C14 CONECT C9 2 C6 N15 CONECT C10 4 N8 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 N8 C13 H14 H14A CONECT N15 1 C9 CONECT C16 4 N7 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET ORG 42 HETNAM ORG 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-c HETNAM 2 ORG arbonitrile FORMUL ORG C14 H21 N7 RESIDUE ORH 49 CONECT C1 4 N1 C2 H1 H1A CONECT F1 1 C13 CONECT N1 3 C1 C15 C18 CONECT O1 1 C5 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C13 CONECT N2 3 C3 C4 C5 CONECT O2 1 C4 CONECT C3 4 C2 N2 H3 H3A CONECT F3 1 C13 CONECT N3 3 C4 N4 C9 CONECT C4 3 N2 O2 N3 CONECT N4 2 N3 C6 CONECT C5 3 O1 N2 C6 CONECT C6 3 N4 C5 C14 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 C13 CONECT C9 3 N3 C7 C11 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 H12 CONECT C13 4 F1 F2 F3 C8 CONECT C14 2 C6 N15 CONECT C15 4 N1 C17 H15 H15A CONECT N15 1 C14 CONECT C17 4 C15 C19 H17 H17A CONECT C18 4 N1 C20 H18 H18A CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C18 C19 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET ORH 49 HETNAM ORH 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromet HETNAM 2 ORH hyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboni HETNAM 3 ORH trile FORMUL ORH C19 H20 F3 N5 O2 RESIDUE ORN 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD HE1 HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HXT 1 OXT END HET ORN 21 HETNAM ORN L-ornithine FORMUL ORN C5 H12 N2 O2 RESIDUE ORO 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HO7 1 O72 END HET ORO 15 HETNAM ORO OROTIC ACID FORMUL ORO C5 H4 N2 O4 RESIDUE ORP 24 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET ORP 24 HETNAM ORP 2-DEOXY-5-PHOSPHONO-RIBOSE FORMUL ORP C5 H11 O7 P1 RESIDUE ORQ 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD C1 HE CONECT O1 1 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 NE O1 C2 CONECT C2 4 C1 H21 H22 H23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HXT 1 OXT END HET ORQ 26 HETNAM ORQ N~5~-ACETYL-L-ORNITHINE FORMUL ORQ C7 H14 N2 O3 RESIDUE ORX 46 CONECT OA 2 CA HOA CONECT CA 3 OA OXT CAA CONECT OXT 1 CA CONECT CAA 4 CA NA CBA HAA CONECT NA 3 CAA C4A HNA CONECT C4A 4 NA C4 H4A1 H4A2 CONECT C4 3 C4A C5 C3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 4 CGA NE HDA1 HDA2 CONECT NE 3 CDA HNE1 HNE2 CONECT HOA 1 OA CONECT HAA 1 CAA CONECT HNA 1 NA CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HNE1 1 NE CONECT HNE2 1 NE END HET ORX 46 HETNAM ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 ORX IN-4-YL}METHYL)-D-ORNITHINE FORMUL ORX C13 H22 N3 O7 P1 RESIDUE OS 1 END HET OS 1 HETNAM OS OSMIUM ION FORMUL OS Os1 3+ RESIDUE OS1 51 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 HN5 CONECT C6 3 C1 N5 O7 CONECT O7 1 C6 CONECT C8 3 C2 C9 C23 CONECT C9 3 C8 C10 N19 CONECT C10 3 C9 C11 N14 CONECT C11 3 C1 C10 C12 CONECT C12 3 C11 C13 C35 CONECT C13 3 C12 N14 C32 CONECT N14 3 C10 C13 RU15 CONECT CL16 1RU15 CONECT C17 2RU15 O18 CONECT O18 1 C17 CONECT N19 3 C9 RU15 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 N22 C23 CONECT N22 3 C21 HN22 HN2A CONECT C23 3 C8 C21 H23 CONECT N24 3RU15 C25 HN24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 N27 C31 CONECT N27 3RU15 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C13 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C12 C34 H35 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET OS1 51 HETNAM OS1 Ruthenium octasporine FORMUL OS1 C24 H16 Cl1 N6 O3 Ru1 RESIDUE OS4 1 END HET OS4 1 HETNAM OS4 OSMIUM 4+ ION FORMUL OS4 Os1 4+ RESIDUE OSA 48 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD CAK CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE NAG CONECT NAG 3 CAF HNAG HNAA CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAJ SBD CONECT CAJ 3 CAI CAK NAM CONECT CAK 3 CAC CAJ OAL CONECT OAL 2 CAK HOAL CONECT NAM 2 CAJ NAN CONECT NAN 2 NAM CAO CONECT CAO 3 NAN CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS CAX CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAS CAV HAU CONECT CAV 3 CAU CAW SAZ CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAR CAW OAY CONECT OAY 2 CAX HOAY CONECT SAZ 4 CAV OBA OBB OBC CONECT OBA 2 SAZ HOBA CONECT OBB 1 SAZ CONECT OBC 1 SAZ CONECT SBD 4 CAI OBE OBF OBG CONECT OBE 1 SBD CONECT OBF 2 SBD HOBF CONECT OBG 1 SBD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAH 1 CAH CONECT HOAL 1 OAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HOAY 1 OAY CONECT HOBA 1 OBA CONECT HOBF 1 OBF END HET OSA 48 HETNAM OSA 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2 HETNAM 2 OSA -yl)diazenyl]naphthalene-2-sulfonic acid FORMUL OSA C20 H15 N3 O8 S2 RESIDUE OSB 26 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT C7 3 O1 O2 C2 CONECT C6 3 C5 C1 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C5 C3 H41 CONECT C3 3 C4 C2 H31 CONECT C2 3 C7 C3 C1 CONECT C1 3 C6 C2 C8 CONECT C8 3 C1 C9 O3 CONECT C9 4 C8 C10 H91 H92 CONECT O3 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 HO5 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET OSB 26 HETSYN OSB O-SUCCINYLBENZOATE HETNAM OSB 2-SUCCINYLBENZOATE FORMUL OSB C11 H10 O5 RESIDUE OSC 89 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 4 N1 C7 C8 H3 CONECT C4 3 N1 C9 O10 CONECT C5 4 C2 C7 C11 H5 CONECT C6 4 C2 C12 H61 H62 CONECT C7 4 C3 C5 H71 H72 CONECT C8 3 C3 N13 O14 CONECT C9 4 C4 C15 N16 H9 CONECT O10 1 C4 CONECT C11 4 C5 C17 H111 H112 CONECT C12 4 C6 C17 O18 H12 CONECT N13 3 C8 C19 H13 CONECT O14 1 C8 CONECT C15 4 C9 C20 H151 H152 CONECT N16 3 C9 C21 H16 CONECT C17 4 C11 C12 H171 H172 CONECT O18 2 C12 H18 CONECT C19 4 N13 C22 H191 H192 CONECT C20 3 C15 C23 C24 CONECT C21 3 N16 C25 O26 CONECT C22 4 C19 C27 H221 H222 CONECT C23 3 C20 C28 H23 CONECT C24 3 C20 C29 H24 CONECT C25 4 C21 C30 O31 H25 CONECT O26 1 C21 CONECT C27 3 C22 C32 C33 CONECT C28 3 C23 C34 H28 CONECT C29 3 C24 C34 H29 CONECT C30 4 C25 C35 H301 H302 CONECT O31 2 C25 H31 CONECT C32 4 C27 N36 H321 H322 CONECT C33 3 C27 C37 H33 CONECT C34 3 C28 C29 H34 CONECT C35 3 C30 C38 C39 CONECT N36 3 C32 C37 C40 CONECT C37 4 C33 N36 H371 H372 CONECT C38 3 C35 C41 H38 CONECT C39 3 C35 C42 H39 CONECT C40 3 N36 N43 N44 CONECT C41 3 C38 C45 H41 CONECT C42 3 C39 C45 H42 CONECT N43 2 C40 H43 CONECT N44 3 C40 H441 H442 CONECT C45 3 C41 C42 H45 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 N43 CONECT H441 1 N44 CONECT H442 1 N44 CONECT H45 1 C45 END HET OSC 89 HETSYN OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2 HETSYN 2 OSC -HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-O HETSYN 3 OSC CTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL- HETSYN 4 OSC 2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE HETNAM OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDR HETNAM 2 OSC O-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY- HETNAM 3 OSC 3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CA HETNAM 4 OSC RBOXAMIDE FORMUL OSC C34 H44 N6 O5 RESIDUE OSE 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB S CONECT C 3 CA O OXT CONECT O 1 C CONECT S 4 OG O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H3S CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3S 1 O3S CONECT HXT 1 OXT END HET OSE 18 HETNAM OSE O-SULFO-L-SERINE FORMUL OSE C3 H7 N1 O6 S1 RESIDUE OSF 30 CONECT S 4 O1 O2 O3 O4 CONECT O1 2 S C1 CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S CONECT C1 4 O1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET OSF 30 HETNAM OSF octyl sulfate FORMUL OSF C8 H17 O4 S1 1- RESIDUE OSL 17 CONECT C24 3 C25 O66 O7 CONECT C25 4 C24 C26 O67 H25 CONECT C26 4 C25 O68 H26 H26A CONECT O66 1 C24 CONECT O67 2 C25 HO67 CONECT O68 2 C26 S69 CONECT S69 4 O68 O70 O71 O72 CONECT O70 1 S69 CONECT O71 1 S69 CONECT O72 2 S69 H5 CONECT O7 2 C24 H6 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO67 1 O67 CONECT H5 1 O72 CONECT H6 1 O7 END HET OSL 17 HETNAM OSL (2R)-2-hydroxy-3-(sulfooxy)propanoic acid FORMUL OSL C3 H6 O7 S1 RESIDUE OSM 9 CONECT O 1 S CONECT S 3 O C HS CONECT C 4 S N H1 H2 CONECT N 3 C HN1 HN2 CONECT HS 1 S CONECT H1 1 C CONECT H2 1 C CONECT HN1 1 N CONECT HN2 1 N END HET OSM 9 HETNAM OSM 1-(OXIDOSULFANYL)METHANAMINE FORMUL OSM C1 H5 N1 O1 S1 RESIDUE OSP 32 CONECT O3 1 S2 CONECT S2 4 O3 O4 C7 N2 CONECT O4 1 S2 CONECT C7 4 S2 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 S2 C10 C4 CONECT C4 3 N2 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 S1 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET OSP 32 HETSYN OSP 4-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)BENZENESULFONAMIDE HETNAM OSP SULTHIAME FORMUL OSP C10 H14 N2 O4 S2 RESIDUE OSS 41 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 S12 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S9 H81 H82 CONECT S9 2 C8 C10 CONECT C10 4 S9 N11 H101 H102 CONECT N11 3 C10 HN11 HN12 CONECT S12 2 C6 S13 CONECT S13 2 S12 C14 CONECT C14 4 S13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT HN12 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO6 1 O16 END HET OSS 41 HETNAM OSS 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID FORMUL OSS C11 H23 N1 O3 S3 RESIDUE OST 40 CONECT C5 4 O1 H51 H52 H53 CONECT O1 2 C5 C1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 O2 H3 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET OST 40 HETNAM OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}AC HETNAM 2 OST RYLATE FORMUL OST C19 H18 O3 RESIDUE OSU 68 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' H1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H6 CONECT O4' 2 C4' H7 CONECT O6' 2 C6' C1N CONECT C1N 3 O6' C2N O1N CONECT C2N 4 C1N C3N H2N1 H2N2 CONECT C3N 4 C2N C4N H3N1 H3N2 CONECT C4N 4 C3N C5N H4N1 H4N2 CONECT C5N 4 C4N C6N H5N1 H5N2 CONECT C6N 4 C5N C7N H6N1 H6N2 CONECT C7N 4 C6N C8N H7N1 H7N2 CONECT C8N 4 C7N H8N1 H8N2 H8N3 CONECT O1N 1 C1N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 O1' CONECT H6 1 O3' CONECT H7 1 O4' CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H7N1 1 C7N CONECT H7N2 1 C7N CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H8N3 1 C8N END HET OSU 68 HETSYN OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE, SUC HETSYN 2 OSU ROSE MONOCAPROYLATE HETNAM OSU N-OCTANOYLSUCROSE FORMUL OSU C20 H36 O12 RESIDUE OSV 71 CONECT C 2 N S CONECT N 3 C RU HN CONECT S 2 C HS CONECT C6 4 C7 S16 H6 H6A CONECT C7 4 C6 S17 H7 H7A CONECT C8 4 C9 S17 H8 H8A CONECT C9 4 C8 S18 H9 H9A CONECT C10 4 C11 S18 H10 H10A CONECT C11 4 C10 S16 H11 H11A CONECT S16 4 RU C6 C11 HS16 CONECT S17 4 RU C7 C8 HS17 CONECT S18 4 RU C9 C10 HS18 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBA HAB HABA HABB CONECT OAC 1 CAQ CONECT OAD 1 CAR CONECT F1 1 CAO CONECT CAF 3 CAG CAP HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 NAK CAO HAH CONECT CAI 3 CAO CAU HAI CONECT CAJ 3 CAP CAT HAJ CONECT NAK 3 RU CAH CAV CONECT NAL 3 CAQ CAR HNAL CONECT NAM 3 RU CAS CAW CONECT OAN 2 CAP CBA CONECT CAO 3 F1 CAH CAI CONECT CAP 3 CAF CAJ OAN CONECT CAQ 3 OAC NAL CAX CONECT CAR 3 OAD NAL CAY CONECT CAS 3 CAG NAM CAT CONECT CAT 3 CAJ CAS CAZ CONECT CAU 3 CAI CAV CAX CONECT CAV 3 NAK CAU CAW CONECT CAW 3 NAM CAV CAZ CONECT CAX 4 CAQ CAU CAY HAX CONECT CAY 3 CAR CAX CAZ CONECT CAZ 3 CAT CAW CAY CONECT CBA 4 CAA CAB OAN HBA CONECT HN 1 N CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAL 1 NAL CONECT HBA 1 CBA CONECT HS 1 S CONECT HS16 1 S16 CONECT HS17 1 S17 CONECT HS18 1 S18 CONECT HAX 1 CAX END HET OSV 71 HETNAM OSV RUTHENIUM OCTASPORINE 4 FORMUL OSV C27 H31 F1 N4 O3 Ru1 S4 RESIDUE OTA 28 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET OTA 28 HETNAM OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDI HETNAM 2 OTA NE-3-CARBOXYLIC ACID FORMUL OTA C10 H10 N2 O5 S1 RESIDUE OTB 18 CONECT C 3 O1 O2 O CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' H11 H12 H13 CONECT C2 4 C' H21 H22 H23 CONECT C3 4 C' H31 H32 H33 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET OTB 18 HETNAM OTB TERTIARY-BUTOXYFORMIC ACID FORMUL OTB C5 H10 O3 RESIDUE OTC 57 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT O21 1 C21 CONECT C21 3 C2 O21 N21 CONECT N21 3 C21 H211 H212 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C41 C42 CONECT C41 4 N4 H411 H412 H413 CONECT C42 4 N4 H421 H422 H423 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A O5 C5A H5 CONECT O5 2 C5 HA CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C61 C6A CONECT O6 2 C6 H6 CONECT C61 4 C6 H611 H612 H613 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 H12 CONECT C4B 4 C1 C4A C12 O13 CONECT O13 2 C4B H13 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4A CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H5A 1 C5A CONECT H6 1 O6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 END HET OTC 57 HETNAM OTC OXYTETRACYCLINE FORMUL OTC C22 H24 N2 O9 RESIDUE OTD 19 CONECT N1 3 C6 C2 HN1 CONECT N3 3 C4 C2 HN3 CONECT C4 3 N3 C5 C41 CONECT C5 3 C4 C6 H5 CONECT C6 4 N1 C5 C61 H6 CONECT O61 1 C61 CONECT C61 3 C6 O61 O62 CONECT O62 2 C61 HO62 CONECT C41 3 C4 O42 O41 CONECT O42 2 C41 HO42 CONECT O41 1 C41 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO62 1 O62 CONECT HO42 1 O42 END HET OTD 19 HETSYN OTD HDDP HETNAM OTD 2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACI HETNAM 2 OTD D FORMUL OTD C6 H6 N2 O5 RESIDUE OTE 55 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 END HET OTE 55 HETNAM OTE 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL FORMUL OTE C16 H34 O5 RESIDUE OTG 40 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C8' HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' C8' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' H7'1 H7'2 H7'3 CONECT C8' 3 N2 C2' O8' CONECT O8' 1 C8' CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET OTG 40 HETNAM OTG ORTHO-TOLUOYLGLUCOSAMINE FORMUL OTG C14 H19 N1 O6 RESIDUE OTH 23 CONECT N 3 CA C24 H2 CONECT C 3 CA O OXT CONECT CA 4 N C CB HA CONECT O 1 C CONECT OG1 2 CB C22 CONECT CB 4 CA OG1 CG2 HB CONECT C22 4 OG1 H22 H22A H22B CONECT CG2 4 CB HG1 HG2 HG3 CONECT C24 4 N H24 H24A H24B CONECT H2 1 N CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB 1 CB CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HG1 1 CG2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HXT 1 OXT END HET OTH 23 HETNAM OTH N,O-dimethyl-L-threonine FORMUL OTH C6 H13 N1 O3 RESIDUE OTK 74 CONECT C1 4 C2 C5 C10 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C4 4 C3 C5 C26 H4 CONECT O4 1 C21 CONECT C5 4 C1 C4 C6 H5 CONECT O5 2 C6 C12 CONECT C6 4 C5 O5 C7 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 C8 C11 CONECT O7 2 C8 C27 CONECT C8 4 C7 O7 C9 H8 CONECT O8 1 C27 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C10 C32 CONECT C10 4 C1 C9 O9 C31 CONECT O10 1 C32 CONECT C11 4 C7 O11 C12 C34 CONECT O11 2 C11 HO11 CONECT C12 3 O5 C11 O12 CONECT O12 1 C12 CONECT C21 3 O3 O4 C22 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C4 H26 H26A H26B CONECT C27 3 O7 O8 C28 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C10 H31 H31A H31B CONECT C32 3 O9 O10 C33 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C11 H34 H34A H34B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET OTK 74 HETNAM OTK (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butan HETNAM 2 OTK oyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydro HETNAM 3 OTK azuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate FORMUL OTK C26 H38 O10 RESIDUE OTP 117 CONECT O7 2 P2 HO7 CONECT P2 4 O7 O5 O6 O4 CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT O4 2 P2 P1 CONECT P1 4 O4 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O1 2 P1 C40 CONECT C40 4 O1 C39 H401 H402 CONECT C39 3 C40 C37 H39 CONECT C37 3 C39 C38 C36 CONECT C38 4 C37 H381 H382 H383 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 3 C35 C32 H34 CONECT C32 3 C34 C33 C31 CONECT C33 4 C32 H331 H332 H333 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C27 H29 CONECT C27 3 C29 C28 C26 CONECT C28 4 C27 H281 H282 H283 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C23 C21 CONECT C23 4 C22 H231 H232 H233 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C18 C16 CONECT C18 4 C17 H181 H182 H183 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C12 H14 CONECT C12 3 C14 C13 C11 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 C8 C6 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 H11 H12 H13 xxCONECT HO7 1 O7 xxCONECT HO6 1 O6 xxCONECT HO3 1 O3 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OTP 117 HETSYN OTP OCTAPRENYL PYROPHOSPHATE HETNAM OTP (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAM HETNAM 2 OTP ETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDR HETNAM 3 OTP OGEN DIPHOSPHATE FORMUL OTP C40 H68 O7 P2 RESIDUE OTR 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 END HET OTR 22 HETSYN OTR R-OCTOPAMINE HETNAM OTR 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTR C8 H11 N1 O2 RESIDUE OTS 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET OTS 22 HETSYN OTS S-OCTOPAMINE HETNAM OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTS C8 H11 N1 O2 RESIDUE OTT 20 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 H8 H8A H8B CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO12 1 O12 END HET OTT 20 HETSYN OTT 2,4,6-OCTATRIENOIC ACID HETNAM OTT (2E,4E,6E)-octa-2,4,6-trienoic acid FORMUL OTT C8 H10 O2 RESIDUE OTU 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAW CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 1 CAO CONECT OAB 2 CAJ H20 CONECT OAC 2 CAK HOAC CONECT OAE 2 CAP HOAE CONECT OAG 2 CAS HOAG CONECT CAJ 4 OAB CAO HAJ H22 CONECT CAK 4 OAC CAP HAK HAKA CONECT CAO 3 OAA CAJ CAW CONECT CAP 4 OAE CAK CAS HAP CONECT CAS 4 OAG CAP CAW HAS CONECT CAW 4 O1 CAO CAS HAW CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAC 1 OAC CONECT HOAE 1 OAE CONECT HOAG 1 OAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT H20 1 OAB CONECT HAJ 1 CAJ CONECT H22 1 CAJ END HET OTU 45 HETNAM OTU 3-O-alpha-D-glucopyranosyl-D-fructose FORMUL OTU C12 H22 O11 RESIDUE OTY 25 CONECT OD1 2 CD1 H1 CONECT N 3 CA H2 H3 CONECT CA 4 N C CB H5 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OD1 CG CE1 CONECT CD2 3 CG CE2 H8 CONECT CE1 3 CD1 CZ H9 CONECT CE2 3 CD2 CZ H10 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H11 CONECT O1 2 C H12 CONECT H1 1 OD1 CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CD2 CONECT H9 1 CE1 CONECT H10 1 CE2 CONECT H11 1 OH CONECT H12 1 O1 END HET OTY 25 HETNAM OTY 2-hydroxy-L-tyrosine FORMUL OTY C9 H11 N1 O4 RESIDUE OUT 7 CONECT N 3 C HN1 HN2 CONECT C 3 N O1 O2 CONECT O1 1 C CONECT O2 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 O2 END HET OUT 7 HETNAM OUT CARBAMIC ACID FORMUL OUT C1 H3 N1 O2 RESIDUE OVA 47 CONECT C5 4 C4 C6 H51 H52 CONECT C4 3 C5 C3 O41 CONECT C3 4 C4 C2 O31 H3 CONECT C2 4 C3 C1 C21 O1 CONECT C1 4 C2 C6 O11 C11 CONECT C6 4 C5 C1 H61 H62 CONECT O11 2 C1 H12 CONECT C11 4 C1 H111 H112 H113 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 HA1 HA2 HA3 CONECT O2A 2 C21 C22 CONECT C2B 4 C25 HB1 HB2 HB3 CONECT C2C 4 C25 HC1 HC2 HC3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H11 H12A H13 CONECT O41 1 C4 CONECT O1 2 C2 HO1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HA1 1 C2A CONECT HA2 1 C2A CONECT HA3 1 C2A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT HC1 1 C2C CONECT HC2 1 C2C CONECT HC3 1 C2C CONECT H11 1 C31 CONECT H12A 1 C31 CONECT H13 1 C31 CONECT HO1 1 O1 END HET OVA 47 HETSYN OVA OVALICIN HETNAM OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHY HETNAM 2 OVA L-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE FORMUL OVA C16 H26 O5 RESIDUE OVE 37 CONECT O1P 2 P H1P CONECT P 4 O1P S2P O3P O2' CONECT S2P 2 P H2P CONECT O3P 1 P CONECT O2' 2 P C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HA CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 xxCONECT H1P 1 O1P CONECT H2P 1 S2P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET OVE 37 HETSYN OVE ADENOSINE-2'-MONOPHOSPHOROTHIOATE HETNAM OVE 2'-O-(sulfidophosphinato)adenosine FORMUL OVE C10 H14 N5 O6 P1 S1 RESIDUE OWL 42 CONECT C1 3 C3 C4 N6 CONECT C2 3 C5 C6 N1 CONECT C3 3 C1 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 H6 CONECT C7 3 C9 C10 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C7 C12 N1 CONECT C10 3 C7 C11 H10 CONECT C11 3 C8 C10 N7 CONECT C12 3 C8 C9 H12 CONECT N1 3 C2 C9 HN1 CONECT C13 3 N2 N3 N7 CONECT N2 3 C13 C15 HN2 CONECT N3 2 C13 C16 CONECT C14 3 N4 N5 N6 CONECT N4 3 C14 C17 HN4 CONECT N5 2 C14 C18 CONECT N6 3 C1 C14 HN6 CONECT N7 3 C11 C13 HN7 CONECT C15 3 N2 C16 H15 CONECT C16 3 N3 C15 H16 CONECT C17 3 N4 C18 H17 CONECT C18 3 N5 C17 H18 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN2 1 N2 CONECT HN4 1 N4 END HET OWL 42 HETNAM OWL N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl] HETNAM 2 OWL benzene-1,4-diamine FORMUL OWL C18 H17 N7 RESIDUE OX 1 END HET OX 1 HETNAM OX BOUND OXYGEN FORMUL OX O1 RESIDUE OX1 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H4 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H2 CONECT C5 3 C2 C4 H3 CONECT C6 3 C2 C3 C8 CONECT C7 4 C3 C9 O1 C11 CONECT C8 4 C6 C10 O2 C14 CONECT C9 4 C7 C17 H12 H13 CONECT O1 2 C7 O2 CONECT C10 4 C8 H5 H6 H7 CONECT O2 2 C8 O1 CONECT C11 3 C7 C13 C14 CONECT C12 3 C15 C16 H9 CONECT C13 3 C11 C16 H11 CONECT C14 3 C8 C11 C15 CONECT C15 3 C12 C14 H8 CONECT C16 3 C12 C13 H10 CONECT C17 4 C9 C18 H14 H15 CONECT C18 3 C17 O3 O4 CONECT O3 2 C18 H16 CONECT O4 1 C18 CONECT H1 1 C1 CONECT H4 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H9 1 C12 CONECT H11 1 C13 CONECT H8 1 C15 CONECT H10 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 O3 END HET OX1 38 HETNAM OX1 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE FORMUL OX1 C18 H16 O4 RESIDUE OX2 31 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 2 N2 C8 CONECT N2 2 N1 C7 CONECT C7 3 C1 N2 O7 CONECT O7 2 C7 C8 CONECT C8 3 N1 O7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET OX2 31 HETNAM OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE FORMUL OX2 C9 H14 N2 O6 RESIDUE OX3 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET OX3 35 HETNAM OX3 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME FORMUL OX3 C14 H17 N1 O3 RESIDUE OX4 35 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET OX4 35 HETNAM OX4 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OX HETNAM 2 OX4 IME FORMUL OX4 C14 H16 F1 N1 O3 RESIDUE OX5 34 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 C8 O2 CONECT C8 4 C10 C12 H81 H82 CONECT C9 4 C12 H91 H92 H93 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C8 C9 C11 C13 CONECT C13 4 C12 H131 H132 H133 CONECT O2 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 END HET OX5 34 HETNAM OX5 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME FORMUL OX5 C13 H17 N1 O3 RESIDUE OX6 36 CONECT C1 3 O2 N5 H1 CONECT O12 1 C8 CONECT C8 3 O12 O9 N7 CONECT O9 2 C8 C10 CONECT C10 4 O9 C14 C13 C11 CONECT C14 4 C10 H141 H142 H143 CONECT C13 4 C10 H131 H132 H133 CONECT C11 4 C10 H111 H112 H113 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C15 C3 H6 CONECT C15 4 C6 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C3 3 C6 O2 N4 CONECT O2 2 C1 C3 CONECT N5 2 C1 N4 CONECT N4 2 C3 N5 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET OX6 36 HETNAM OX6 TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPY HETNAM 2 OX6 L]CARBAMATE FORMUL OX6 C11 H19 N3 O3 RESIDUE OX7 36 CONECT C1 3 O2 N5 H1 CONECT O12 1 C8 CONECT C8 3 O12 O9 N7 CONECT O9 2 C8 C10 CONECT C10 4 O9 C14 C13 C11 CONECT C14 4 C10 H141 H142 H143 CONECT C13 4 C10 H131 H132 H133 CONECT C11 4 C10 H111 H112 H113 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C15 C3 H6 CONECT C15 4 C6 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C3 3 C6 O2 N4 CONECT O2 2 C1 C3 CONECT N5 2 C1 N4 CONECT N4 2 C3 N5 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET OX7 36 HETNAM OX7 TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPY HETNAM 2 OX7 L]CARBAMATE FORMUL OX7 C11 H19 N3 O3 RESIDUE OXA 8 CONECT O1 1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OXA 8 HETNAM OXA OXYDIMETHYLENE GROUP FORMUL OXA C2 H5 O1 RESIDUE OXC 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 N5 CG H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N1 N5 O6 CONECT O6 1 C6 CONECT CG 3 C4 OD1 OD2 CONECT OD1 2 CG HD1 CONECT OD2 1 CG CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HD1 1 OD1 END HET OXC 16 HETNAM OXC OXONIC ACID FORMUL OXC C4 H5 N3 O4 RESIDUE OXD 8 CONECT C1 3 C2 O3 O5 CONECT C2 3 C1 O4 O6 CONECT O3 1 C1 CONECT O4 1 C2 CONECT O5 2 C1 H5 CONECT O6 2 C2 H6 CONECT H5 1 O5 CONECT H6 1 O6 END HET OXD 8 HETNAM OXD OXALIC ACID FORMUL OXD C2 H2 O4 RESIDUE OXE 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 C2' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET OXE 18 HETNAM OXE ORTHO-XYLENE FORMUL OXE C8 H10 RESIDUE OXG 15 CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET OXG 15 HETNAM OXG 8-OXOGUANINE FORMUL OXG C5 H3 N5 O2 RESIDUE OXI 30 CONECT C1 3 O1 C3 O2 CONECT O1 1 C1 CONECT C3 3 C1 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C9 C12 CONECT C4 3 C3 O4 C10 CONECT O4 1 C4 CONECT C10 3 C4 C9 C5 CONECT C9 3 N1 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C5 3 C10 C6 H5 CONECT C7 3 C8 C6 O7 CONECT C6 3 C5 C7 O6 CONECT O6 2 C6 C11 CONECT O7 2 C7 C11 CONECT C11 4 O6 O7 H111 H112 CONECT C12 4 N1 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO2 1 O2 END HET OXI 30 HETNAM OXI OXOLINIC ACID FORMUL OXI C13 H11 N1 O5 RESIDUE OXK 89 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 1 P3 CONECT O33 2 P3 H33 CONECT CM1 3 S OM2 CM2 CONECT OM2 1 CM1 CONECT OM3 2 CM2 HM3 CONECT OM4 1 CM2 CONECT CM2 3 CM1 OM3 OM4 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H11 1 O11 xxCONECT H21 1 O21 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H31 1 O31 xxCONECT H33 1 O33 CONECT HM3 1 OM3 END HET OXK 89 HETNAM OXK OXALYL-COENZYME A FORMUL OXK C23 H36 N7 O19 P3 S1 RESIDUE OXL 6 CONECT C1 3 C2 O1 O3 CONECT C2 3 C1 O2 O4 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C1 CONECT O4 1 C2 END HET OXL 6 HETNAM OXL OXALATE ION FORMUL OXL C2 O4 2- RESIDUE OXM 9 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN1 HN2 CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HO3 1 O3 END HET OXM 9 HETNAM OXM OXAMIC ACID FORMUL OXM C2 H3 N1 O3 RESIDUE OXN 107 CONECT C5 4 C1 C6 H51 H52 CONECT C1 4 C5 C3 C4 C2 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT C2 4 C1 H21 H22 H23 CONECT C6 4 C5 C9 C8 C7 CONECT C9 3 C6 C10 C14 CONECT C8 4 C6 H81 H82 H83 CONECT C7 4 C6 H71 H72 H73 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 O39 H381 H382 CONECT O39 2 C38 C40 CONECT C40 4 O39 C41 H401 H402 CONECT C41 4 C40 O42 H411 H412 CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H431 H432 CONECT C44 4 C43 O45 H441 H442 CONECT O45 2 C44 H45 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 O45 END HET OXN 107 HETSYN OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROX HETSYN 2 OXN YPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100 HETNAM OXN OXTOXYNOL-10 FORMUL OXN C34 H62 O11 RESIDUE OXO 1 END HET OXO 1 HETNAM OXO OXO GROUP FORMUL OXO O1 RESIDUE OXP 14 CONECT C2 3 C3 O3 C1 CONECT C3 3 C2 C4 H3 CONECT C5 4 C4 H51 H52 H53 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C4 3 C3 C5 H4 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 END HET OXP 14 HETNAM OXP 2-OXO-3-PENTENOIC ACID FORMUL OXP C5 H6 O3 RESIDUE OXQ 11 CONECT O9 2 C6 HO9 CONECT C6 3 O9 O8 C2 CONECT O8 1 C6 CONECT C2 3 C6 C1 N3 CONECT C1 3 C2 O7 N5 CONECT O7 2 C1 HO7 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C1 O4 CONECT HO9 1 O9 CONECT HO7 1 O7 END HET OXQ 11 HETNAM OXQ 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID FORMUL OXQ C3 H2 N2 O4 RESIDUE OXR 50 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C17 C16 C6 CONECT C17 4 C1 H171 H172 H173 CONECT C16 4 C1 H161 H162 H163 CONECT C5 3 C4 C18 C6 CONECT C18 4 C5 H181 H182 H183 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H191 H192 H193 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H201 H202 H203 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 END HET OXR 50 HETNAM OXR 4-OXORETINOL FORMUL OXR C20 H28 O2 RESIDUE OXS 19 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 O4 CONECT C5 3 C2 C6 O5 CONECT C6 3 C5 O6 O7 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 2 C6 HO7 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET OXS 19 HETNAM OXS 2-OXALOSUCCINIC ACID FORMUL OXS C6 H6 O7 RESIDUE OXT 131 CONECT O71 1 P3' CONECT P3' 4 O71 O81 O91 O3' CONECT O81 2 P3' H81 CONECT O91 2 P3' H91 CONECT O3' 2 P3' C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HA CONECT C1' 4 C2' N92 O4' H1' CONECT N92 3 C1' C77 C82 CONECT C77 3 N92 N32 C52 CONECT N32 2 C77 C22 CONECT C22 3 N32 N12 H22 CONECT N12 2 C22 C62 CONECT C62 3 N12 N62 C52 CONECT N62 3 C62 H621 H622 CONECT C52 3 C77 C62 N72 CONECT N72 2 C52 C82 CONECT C82 3 N92 N72 H82 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P13 CONECT P13 4 O5' O13 O23 O33 CONECT O13 2 P13 H13 CONECT O23 1 P13 CONECT O33 2 P13 P23 CONECT P23 4 O33 O43 O53 O63 CONECT O43 2 P23 H43 CONECT O53 1 P23 CONECT O63 2 P23 C32 CONECT C32 4 O63 C31 H321 H322 CONECT C31 4 C32 C33 C34 C30 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C31 H341 H342 H343 CONECT C30 4 C31 O30 C94 H30 CONECT O30 2 C30 HB CONECT C94 3 C30 O94 N84 CONECT O94 1 C94 CONECT N84 3 C94 C74 H84 CONECT C74 4 N84 C64 H741 H742 CONECT C64 4 C74 C54 H641 H642 CONECT C54 3 C64 O54 N44 CONECT O54 1 C54 CONECT N44 3 C54 C35 H44 CONECT C35 4 N44 C25 H351 H352 CONECT C25 4 C35 S15 H251 H252 CONECT S15 2 C25 C40 CONECT C40 4 S15 O41 C42 H40 CONECT O41 2 C40 H41 CONECT C42 3 C40 N43 S16 CONECT N43 3 C42 C71 C47 CONECT C71 4 N43 C51 H711 H712 CONECT C51 3 C71 C41 C61 CONECT C41 3 C51 N41 N31 CONECT N41 3 C41 H411 H412 CONECT N31 2 C41 C21 CONECT C21 3 N31 CM2 N11 CONECT CM2 4 C21 HM21 HM22 HM23 CONECT N11 2 C21 C61 CONECT C61 3 C51 N11 H61 CONECT C47 3 N43 CM4 C56 CONECT CM4 4 C47 HM41 HM42 HM43 CONECT S16 2 C42 C56 CONECT C56 3 C47 S16 C66 CONECT C66 4 C56 C76 H661 H662 CONECT C76 4 C66 O76 H761 H762 CONECT O76 2 C76 PA CONECT PA 4 O76 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B xxCONECT H81 1 O81 xxCONECT H91 1 O91 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H1' 1 C1' CONECT H82 1 C82 CONECT H22 1 C22 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H13 1 O13 xxCONECT H43 1 O43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H30 1 C30 CONECT HB 1 O30 CONECT H84 1 N84 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H44 1 N44 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H40 1 C40 CONECT H41 1 O41 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H61 1 C61 CONECT H411 1 N41 CONECT H412 1 N41 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H761 1 C76 CONECT H762 1 C76 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B END HET OXT 131 HETNAM OXT 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,1 HETNAM 2 OXT 5S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-H HETNAM 3 OXT YDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17 HETNAM 4 OXT -TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-1 HETNAM 5 OXT 4,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC- HETNAM 6 OXT 1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ET HETNAM 7 OXT HYL)-4-METHYL-1,3-THIAZOL-3-IUM FORMUL OXT C34 H55 N11 O24 P5 S2 1+ RESIDUE OXX 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 1 CG CONECT OD1 2 CG C2 CONECT C2 3 OD1 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO4 1 OXT END HET OXX 20 HETNAM OXX OXALYL-ASPARTYL ANHYDRIDE FORMUL OXX C6 H6 N1 O7 1- RESIDUE OXY 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET OXY 2 HETNAM OXY OXYGEN MOLECULE FORMUL OXY O2 RESIDUE OXZ 21 CONECT C6 4 C5 O6 H1C1 H1C2 CONECT C5 4 C6 C4 O5 H2 CONECT C4 4 C5 C3 O4 H3 CONECT C3 4 C4 C2 O3 H4 CONECT C2 4 C3 N1 H5C1 H5C2 CONECT O6 2 C6 HA CONECT O5 2 C5 N1 CONECT O4 2 C4 HB CONECT O3 2 C3 HC CONECT N1 3 C2 O5 H1 CONECT H1C1 1 C6 CONECT H1C2 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5C1 1 C2 CONECT H5C2 1 C2 CONECT HA 1 O6 CONECT HB 1 O4 CONECT HC 1 O3 CONECT H1 1 N1 END HET OXZ 21 HETNAM OXZ TETRAHYDROOXAZINE FORMUL OXZ C5 H11 N1 O4 RESIDUE OY0 45 CONECT CAA 4 CAM HAA HAAA H23 CONECT CAB 4 CAT HAB HABA HABB CONECT CAC 4 CAT HAC HACA HACB CONECT CAD 4 CAT HAD HADA HADB CONECT NAE 3 SAU HNAE HNAA CONECT OAF 1 CAP CONECT OAG 1 SAU CONECT OAH 1 SAU CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAL CAQ HAJ CONECT CAK 3 CAI CAR HAK CONECT CAL 3 CAJ CAR HAL CONECT CAM 4 CAA CAN HAM H24 CONECT CAN 4 CAM CAS HAN HANA CONECT NAO 3 CAP CAQ HNAO CONECT CAP 3 OAF NAO CAS CONECT CAQ 3 CAI CAJ NAO CONECT CAR 3 CAK CAL SAU CONECT CAS 4 CAN CAP CAT HAS CONECT CAT 4 CAB CAC CAD CAS CONECT SAU 4 NAE OAG OAH CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO CONECT HAS 1 CAS CONECT H23 1 CAA CONECT H24 1 CAM END HET OY0 45 HETNAM OY0 (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide FORMUL OY0 C15 H24 N2 O3 S1 RESIDUE OYA 25 CONECT C14 4 C5 H141 H142 H143 CONECT C5 4 C14 C6 H51 H52 CONECT C6 4 C5 C11 H61 H62 CONECT C11 4 C6 C7 H111 H112 CONECT C7 4 C11 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 OAB H10 CONECT OAB 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET OYA 25 HETSYN OYA OCTYL ALDEHYDE HETNAM OYA OCTANAL FORMUL OYA C8 H16 O1 RESIDUE OYJ 58 CONECT S1 4 N4 O19 O20 C33 CONECT C2 4 C3 C5 C8 H2 CONECT C3 4 C2 C7 C9 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O23 CONECT N6 3 C10 C11 C21 CONECT C7 3 C3 N14 O24 CONECT C8 4 C2 N4 H81C H82C CONECT C9 4 C3 N4 H91C H92C CONECT C10 3 N6 C25 O27 CONECT C11 3 N6 C13 C28 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C22 H14 CONECT C15 3 N12 C16 C29 CONECT C16 3 C13 C15 F34 CONECT C17 3 C18 C26 F35 CONECT C18 3 C17 C22 H18 CONECT O19 1 S1 CONECT O20 1 S1 CONECT C21 3 N6 C30 H21 CONECT C22 3 N14 C18 C36 CONECT O23 1 C5 CONECT O24 1 C7 CONECT C25 3 C10 C31 H25 CONECT C26 3 C17 C32 CL CONECT O27 1 C10 CONECT C28 3 C11 C29 H28 CONECT C29 3 C15 C28 H29 CONECT C30 3 C21 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 3 C26 C36 H32 CONECT C33 4 S1 H331 H332 H333 CONECT F34 1 C16 CONECT F35 1 C17 CONECT C36 3 C22 C32 H36 CONECT CL 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H12 1 N12 CONECT H21 1 C21 CONECT H14 1 N14 CONECT H25 1 C25 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H32 1 C32 END HET OYJ 58 HETNAM OYJ (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC HETNAM 2 OYJ ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO- HETNAM 3 OYJ 4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL OYJ C24 H21 Cl1 F2 N4 O5 S1 RESIDUE OYP 60 CONECT C1 3 C2 C6 H1 CONECT O1 2 C9 HO1 CONECT C2 3 C1 C3 C10 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT O3 2 C10 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 O1 O2 C8 CONECT C10 4 C2 O3 H10 H10A CONECT C11 4 O3 C12 H11 H11A CONECT C12 2 C11 C13 CONECT C13 2 C12 C14 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET OYP 60 HETNAM OYP 3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid FORMUL OYP C23 H34 O3 RESIDUE OYQ 39 CONECT CAA 4 CAK HAA HAAA H19 CONECT CAB 4 CAR HAB HABA HABB CONECT NAC 3 SAS HNAC HNAA CONECT OAD 1 CAO CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAI CAP HAG CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 4 CAA CAR HAK H20 CONECT CAL 4 CAM CAO HAL HALA CONECT CAM 4 CAL CAR HAM HAMA CONECT NAN 3 CAO CAP HNAN CONECT CAO 3 OAD CAL NAN CONECT CAP 3 CAG CAH NAN CONECT CAQ 3 CAI CAJ SAS CONECT CAR 4 CAB CAK CAM HAR CONECT SAS 4 NAC OAE OAF CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT HAR 1 CAR CONECT H19 1 CAA CONECT H20 1 CAK END HET OYQ 39 HETNAM OYQ (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide FORMUL OYQ C13 H20 N2 O3 S1 RESIDUE OYS 34 CONECT NAA 3 SAT HNAA HNAB CONECT OAB 1 CAP CONECT OAC 1 SAT CONECT OAD 1 SAT CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAL CAR HAJ CONECT CAK 3 CAM CAR HAK CONECT CAL 3 CAJ CAS HAL CONECT CAM 3 CAK CAS HAM CONECT CAN 4 CAP CAQ HAN HANA CONECT NAO 3 CAP CAR HNAO CONECT CAP 3 OAB CAN NAO CONECT CAQ 3 CAH CAI CAN CONECT CAR 3 CAJ CAK NAO CONECT CAS 3 CAL CAM SAT CONECT SAT 4 NAA OAC OAD CAS CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO END HET OYS 34 HETNAM OYS 2-phenyl-N-(4-sulfamoylphenyl)acetamide FORMUL OYS C14 H14 N2 O3 S1 RESIDUE OZ2 117 CONECT P 4 O3G OP1 OP2 OP3 CONECT C1 3 O1 C2 O1G CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1B 3 O1B C2B O2G CONECT O1B 1 C1B CONECT C1G 4 O1G C2G H1G H1GA CONECT O1G 2 C1 C1G CONECT C2B 4 C1B C3B H2B H2BA CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3B 4 C2B C4B H3B H3BA CONECT C3G 4 C2G O3G H3G H3GA CONECT O3G 2 P C3G CONECT C4B 4 C3B C5B H4B H4BA CONECT C5B 4 C4B C6B H5B H5BA CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 4 C7B C9B H8B H8BA CONECT C9B 4 C8B CB0 H9B H9BA CONECT CB0 4 C9B CB1 HB0 HB0A CONECT CB1 4 CB0 CB2 HB1 HB1A CONECT CB2 4 CB1 CB3 HB2 HB2A CONECT CB3 4 CB2 HB3 HB3A HB3B CONECT CG1 4 CG2 OP3 HG1 HG1A CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CG2 HOG2 CONECT CG3 4 CG2 OG3 HG3 HG3A CONECT OG3 2 CG3 HOG3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P CG1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2G 1 C2G CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT HB0 1 CB0 CONECT HB0A 1 CB0 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HB3B 1 CB3 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HOG2 1 OG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HOG3 1 OG3 xxCONECT HOP2 1 OP2 END HET OZ2 117 HETNAM OZ2 (2R)-3-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph HETNAM 2 OZ2 osphoryl]oxy}-2-[(6Z)-tridec-6-enoyloxy]propyl (9Z)-oct HETNAM 3 OZ2 adec-9-enoate FORMUL OZ2 C37 H69 O10 P1 RESIDUE OZR 40 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 O8 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C9 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT C9 3 C6 C10 H9 CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 O22 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 O21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 3 C13 C17 H18 CONECT N19 3 C17 O23 O24 CONECT O20 2 C14 HO20 CONECT O21 2 C15 HO21 CONECT O22 1 C12 CONECT O23 1 N19 CONECT O24 1 N19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT HO21 1 O21 END HET OZR 40 HETNAM OZR N-[(E)-3-[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]prop-2-en HETNAM 2 OZR yl]-2,3-dihydroxy-5-nitro-benzamide FORMUL OZR C14 H16 N2 O8 RESIDUE OZS 50 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 N7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT N7 3 C3 C11 C12 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C16 H10 CONECT C11 3 N7 N14 H11 CONECT C12 3 N7 C13 H12 CONECT C13 3 C12 N14 C15 CONECT N14 2 C11 C13 CONECT C15 4 C13 F29 F30 F31 CONECT C16 4 C10 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 O28 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 N25 CONECT C24 3 C19 C23 H24 CONECT N25 3 C23 O32 O33 CONECT O26 2 C20 HO26 CONECT O27 2 C21 HO27 CONECT O28 1 C18 CONECT F29 1 C15 CONECT F30 1 C15 CONECT F31 1 C15 CONECT O32 1 N25 CONECT O33 1 N25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT HO27 1 O27 END HET OZS 50 HETNAM OZS N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluorome HETNAM 2 OZS thyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydro HETNAM 3 OZS xy-5-nitro-benzamide FORMUL OZS C18 H17 F3 N4 O8 RESIDUE OZT 17 CONECT O1 2 C2 C5 CONECT C2 4 O1 CA C7 H2 CONECT CA 4 C2 N C HA CONECT N 3 CA C5 HN CONECT C5 3 O1 N O6 CONECT O6 1 C5 CONECT C7 4 C2 H17 H27 H37 CONECT C 3 CA O OXT CONECT O 1 C CONECT H2 1 C2 CONECT HA 1 CA CONECT HN 1 N CONECT H17 1 C7 CONECT H27 1 C7 CONECT H37 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET OZT 17 HETNAM OZT (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic aci HETNAM 2 OZT d FORMUL OZT C5 H7 N1 O4 RESIDUE OZZ 50 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 N7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT N7 3 C3 C26 C29 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C11 H10 CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 O23 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 O21 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N20 CONECT C19 3 C14 C18 H19 CONECT N20 3 C18 O24 O25 CONECT O21 2 C15 HO21 CONECT O22 2 C16 HO22 CONECT O23 1 C13 CONECT O24 1 N20 CONECT O25 1 N20 CONECT C26 3 N7 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C30 O31 CONECT C29 3 N7 C30 H29 CONECT C30 3 C28 C29 H30 CONECT O31 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET OZZ 50 HETNAM OZZ N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1 HETNAM 2 OZZ -yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benz HETNAM 3 OZZ amide FORMUL OZZ C19 H19 N3 O9 RESIDUE P 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C6A H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 N2 C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 N1 C7A H8A1 H8A2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A END HET P 44 HETNAM P 2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE FORMUL P C13 H18 N5 O7 P1 RESIDUE P01 52 CONECT CL1 1 C5A CONECT C5A 3 CL1 C6A C4A CONECT C6A 3 C5A C1A H6A CONECT C1A 3 C6A C2A N6 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C5A C3A H4A CONECT N6 3 C1A C6 HN6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C10 C8 CONECT C10 4 N9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C8 3 N7 N9 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N21 CONECT N1 2 C6 C2 CONECT N21 3 C2 C22 H21 CONECT C22 4 N21 C25 C23 H22 CONECT C25 4 C22 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 H24 CONECT H6A 1 C6A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 END HET P01 52 HETSYN P01 PURVALANOL A HETNAM P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL HETNAM 2 P01 }AMINO)-3-METHYLBUTAN-1-OL FORMUL P01 C19 H25 Cl1 N6 O1 RESIDUE P03 37 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H3A CONECT O3 2 C5 C6 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C8 C9 CONECT C5 4 O3 C4 H5 H5A CONECT O5 2 C10 HO5 CONECT C6 4 O3 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 O4 C7 H8 H8A CONECT C9 4 O4 C10 H9 H9A CONECT C10 4 O5 C9 H10 H10A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET P03 37 HETNAM P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol FORMUL P03 C10 H22 O5 RESIDUE P04 48 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C33 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C13 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C11 C12 H13 H13A CONECT N17 3 C07 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C03 C32 H33 H33A CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 END HET P04 48 HETNAM P04 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azen HETNAM 2 P04 ometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacy HETNAM 3 P04 clohexadecin-8(9H)-one FORMUL P04 C19 H21 N7 O1 RESIDUE P05 50 CONECT N21 3 C8 HN21 HN2A CONECT C8 4 N21 C9 C7 H8 CONECT C9 3 C8 O25 N22 CONECT O25 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N22 3 C9 C13 C10 CONECT C13 4 N22 C14 C12 H13 CONECT C14 3 C13 O26 N23 CONECT O26 1 C14 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 N22 C11 H10 H10A CONECT C15 4 C16 N23 H15 H15A CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N24 H18 CONECT C19 3 C20 N24 H19 CONECT C20 3 C16 C19 H20 CONECT N23 3 C14 C15 HN23 CONECT N24 2 C18 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 END HET P05 50 HETNAM P05 D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide FORMUL P05 C20 H24 N4 O2 RESIDUE P08 51 CONECT CAN 4 CAL NBA HAN1 HAN2 CONECT CAL 4 CAN OAQ HAL1 HAL2 CONECT OAQ 2 CAL CAM CONECT CAM 4 OAQ CAO HAM1 HAM2 CONECT CAO 4 CAM NBA HAO1 HAO2 CONECT NBA 3 CAN CAO CAU CONECT CAU 3 NBA CAJ OAR CONECT CAJ 3 CAU CAW HAJ CONECT CAW 3 CAJ OAC CAX CONECT OAC 1 CAW CONECT OAR 2 CAU CAY CONECT CAY 3 OAR CAX CAV CONECT CAX 3 CAW CAY CAK CONECT CAK 3 CAX CAS HAK CONECT CAS 3 CAK CAA CAI CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAI 3 CAS CAV HAI CONECT CAV 3 CAY CAI CAZ CONECT CAZ 4 CAV CAB NAP HAZ CONECT CAB 4 CAZ HAB1 HAB2 HAB3 CONECT NAP 3 CAZ CAT HAP CONECT CAT 3 NAP CAG CAH CONECT CAG 3 CAT CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAT CAF HAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT HAZ 1 CAZ CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP 1 NAP CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET P08 51 HETNAM P08 PIK-108 FORMUL P08 C22 H24 N2 O3 RESIDUE P09 46 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAC 2 CAS HOAC CONECT OAD 1 CAT CONECT OAE 1 CAS CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAZ HAH CONECT CAI 3 CAG CBA HAI CONECT CAJ 3 CAM CAU HAJ CONECT CAK 3 CAN CAW HAK CONECT CAL 3 CAO CAW HAL CONECT CAM 3 CAJ CAY HAM CONECT CAN 3 CAK CAX HAN CONECT CAO 3 CAL CAX HAO CONECT CAP 3 CAV CAY HAP CONECT NAQ 3 CAT CAW HNAQ CONECT OAR 2 CAX CAY CONECT CAS 3 OAC OAE CAZ CONECT CAT 3 OAD NAQ CBA CONECT CAU 3 CAA CAJ CAV CONECT CAV 3 CAB CAP CAU CONECT CAW 3 CAK CAL NAQ CONECT CAX 3 CAN CAO OAR CONECT CAY 3 CAM CAP OAR CONECT CAZ 3 CAH CAS CBA CONECT CBA 3 CAI CAT CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET P09 46 HETSYN P09 BPH-1299 HETNAM P09 2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic aci HETNAM 2 P09 d FORMUL P09 C22 H19 N1 O4 RESIDUE P0A 25 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAG HB HBA CONECT OAB 1 CAJ CONECT OAD 2 CAJ HOAD CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CB CAF HAG HAGA CONECT CAH 4 CAF CAJ HAH HAHA CONECT CAJ 3 OAB OAD CAH CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOXT 1 OXT END HET P0A 25 HETNAM P0A (2R)-2-aminoheptanedioic acid FORMUL P0A C7 H13 N1 O4 RESIDUE P0D 41 CONECT O2 2 C H1 CONECT C 3 O2 O1 C2' CONECT O1 1 C CONECT C2' 4 C C1' C3' H2 CONECT C1' 4 C2' P1 H3 H4 CONECT P1 4 C1' O1P C1 O2P CONECT O1P 1 P1 CONECT C2 4 C1 H5 H6 H7 CONECT C1 4 P1 C2 N1 H8 CONECT N1 3 C1 H9 H10 CONECT O2P 2 P1 P2 CONECT P2 4 O2P O4P O3P O5P CONECT O4P 2 P2 H12 CONECT O3P 2 P2 H13 CONECT O5P 1 P2 CONECT C3' 4 C2' C31 H14 H15 CONECT C31 3 C3' C33 C32 CONECT C33 3 C31 C35 H16 CONECT C35 3 C33 C36 H17 CONECT C36 3 C35 C34 H18 CONECT C34 3 C36 C32 H19 CONECT C32 3 C31 C34 H20 CONECT H1 1 O2 CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 N1 CONECT H10 1 N1 xxCONECT H12 1 O4P xxCONECT H13 1 O3P CONECT H14 1 C3' CONECT H15 1 C3' CONECT H16 1 C33 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C34 CONECT H20 1 C32 END HET P0D 41 HETNAM P0D (2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl HETNAM 2 P0D ]-2-benzylpropanoic acid FORMUL P0D C12 H19 N1 O7 P2 RESIDUE P0E 122 CONECT O1 2 C2 C11 CONECT C2 4 O1 C3 C4 H2 CONECT C3 4 C2 O5 H31A H32A CONECT C4 4 C2 O6 H41 H42 CONECT O5 2 C3 C13 CONECT O6 2 C4 P8 CONECT O7 1 P8 CONECT P8 4 O6 O7 O9 O10 CONECT O9 2 P8 HO9 CONECT O10 2 P8 C47 CONECT C11 3 O1 O12 C15 CONECT O12 1 C11 CONECT C13 3 O5 O14 C24 CONECT O14 1 C13 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C34 H23 CONECT C24 4 C13 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C34 4 C23 C42 H341 H342 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT C42 4 C34 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 O10 C48 H471 H472 CONECT C48 4 C47 O49 H481 H482 CONECT O49 2 C48 H49 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 xxCONECT HO9 1 O9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H49 1 O49 END HET P0E 122 HETSYN P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYE HETSYN 2 P0E THOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE HETNAM P0E PHOSPHATIDYL ETHANOL FORMUL P0E C39 H73 O9 P1 RESIDUE P0G 53 CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAB 4 CBA HAB HABA HABB CONECT CAC 4 CBA HAC HACA HACB CONECT OAD 1 CAS CONECT OAE 2 CAU HOAE CONECT OAF 2 CAZ HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAL CAU HAK CONECT CAL 3 CAK CAW HAL CONECT CAM 4 OAR CAS HAM HAMA CONECT CAN 4 NAP CAZ HAN HANA CONECT CAO 4 CAV CBA HAO HAOA CONECT NAP 3 CAN CBA HNAP CONECT NAQ 3 CAS CAX HNAQ CONECT OAR 2 CAM CAY CONECT CAS 3 OAD CAM NAQ CONECT CAT 3 CAA CAI CAV CONECT CAU 3 OAE CAK CAX CONECT CAV 3 CAJ CAO CAT CONECT CAW 3 CAL CAY CAZ CONECT CAX 3 NAQ CAU CAY CONECT CAY 3 OAR CAW CAX CONECT CAZ 4 OAF CAN CAW HAZ CONECT CBA 4 CAB CAC CAO NAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HAZ 1 CAZ END HET P0G 53 HETNAM P0G 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino} HETNAM 2 P0G -1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one FORMUL P0G C21 H26 N2 O4 RESIDUE P0H 40 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 C9 HA1 HA1A CONECT C9 3 CA1 O3 N CONECT O3 1 C9 CONECT N 3 C9 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 N CG HD HDA CONECT OXT 2 C HOXT CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HOXT 1 OXT END HET P0H 40 HETNAM P0H N-[(benzyloxy)carbonyl]glycyl-L-proline FORMUL P0H C15 H18 N2 O5 RESIDUE P0L 43 CONECT C 3 O C4 OXT CONECT N 3 C3 H H2 CONECT O 1 C CONECT P1 4 O2 O3 C3 O4 CONECT C2 3 C7 C14 H1 CONECT O2 1 P1 CONECT O3 2 P1 H3 CONECT C3 4 N P1 C5 H4 CONECT C4 4 C O4 C6 H5 CONECT O4 2 P1 C4 CONECT C5 4 C3 C8 H6 H7 CONECT C6 4 C4 C9 H8 H9 CONECT C7 3 C2 C10 H10 CONECT C8 4 C5 C11 C12 H11 CONECT C9 3 C6 C10 C13 CONECT C10 3 C7 C9 H12 CONECT C11 4 C8 H13 H14 H15 CONECT C12 4 C8 H16 H17 H18 CONECT C13 3 C9 C14 H19 CONECT C14 3 C2 C13 H20 CONECT H 1 N CONECT H1 1 C2 CONECT H3 1 O3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET P0L 43 HETNAM P0L (2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosp HETNAM 2 P0L horyl]oxy}-3-phenylpropanoic acid FORMUL P0L C14 H22 N1 O5 P1 RESIDUE P0P 29 CONECT O3 2 C3 HO3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 O3 C2 C4 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A O4B H4A CONECT O4A 2 C4A H1 CONECT O4B 2 C4A H4B CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H4B 1 O4B CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET P0P 29 HETNAM P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]MET HETNAM 2 P0P HYL DIHYDROGEN PHOSPHATE FORMUL P0P C8 H12 N1 O7 P1 RESIDUE P0Y 58 CONECT N 3 CA1 H H2 CONECT CA1 4 N CC CB1 HA1 CONECT CC 4 CA1 O1 CM HC CONECT O1 2 CC HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 CC N11 HM1 HM2 CONECT N11 3 CM C21 C61 CONECT C21 4 N11 C31 C H1 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 S H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C 3 C21 O OXT CONECT O 1 C CONECT N12 2 C22 C62 CONECT C22 3 N12 C32 H21 CONECT C32 3 C22 C42 CE CONECT C42 3 C32 C52 H42 CONECT C52 3 C42 C62 H53 CONECT C62 3 N12 C52 H63 CONECT CE 4 C32 S H11 H2A CONECT S 2 C41 CE CONECT H 1 N CONECT HA1 1 CA1 CONECT HC 1 CC CONECT HOR 1 O1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H21 1 C22 CONECT H42 1 C42 CONECT H53 1 C52 CONECT H63 1 C62 CONECT H11 1 CE CONECT H2A 1 CE CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET P0Y 58 HETNAM P0Y (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[ HETNAM 2 P0Y (pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic ac HETNAM 3 P0Y id FORMUL P0Y C22 H29 N3 O3 S1 RESIDUE P10 64 CONECT C12 3 C2 O13 C14 CONECT C2 4 C12 O1 H021 H022 CONECT O1 2 C2 H01 CONECT O13 1 C12 CONECT C14 4 C12 C15 N23 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N23 3 C14 C24 H23 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N34 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 3 C26 C35 H34 CONECT C35 3 N34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N43 H42 CONECT N43 2 C42 C44 CONECT C44 3 C39 N43 H44 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H01 1 O1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 N34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 END HET P10 64 HETNAM P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENY HETNAM 2 P10 L-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER FORMUL P10 C27 H29 N3 O5 RESIDUE P11 122 CONECT C2 3 N3 N2 C1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N2 H5 CONECT N2 3 C2 C5 C3 CONECT C3 4 N2 H31 H32A H33 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C9 HN1 CONECT C7 3 C8 N5 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 N5 H10 CONECT N5 3 C7 C10 C11 CONECT C11 4 N5 H111 H112 H113 CONECT C6 3 C7 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C13 HN4 CONECT C13 4 N4 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 3 C14 O3 N6 CONECT O3 1 C12 CONECT N6 3 C12 C18 HN6 CONECT C16 3 N9 N8 C15 CONECT N9 2 C16 C18 CONECT C18 3 N6 N9 C19 CONECT C19 3 C18 N8 H19 CONECT N8 3 C16 C19 C17 CONECT C17 4 N8 H171 H172 H173 CONECT C15 3 C16 O4 N7 CONECT O4 1 C15 CONECT N7 3 C15 C21 HN7 CONECT C21 4 N7 C22 H211 H212 CONECT C22 4 C21 C20 H221 H222 CONECT C20 3 C22 O5 N10 CONECT O5 1 C20 CONECT N10 3 C20 C26 H10N CONECT C24 3 N13 N12 C23 CONECT N13 2 C24 C26 CONECT C26 3 N10 N13 C27 CONECT C27 3 C26 N12 H27 CONECT N12 3 C24 C27 C25 CONECT C25 4 N12 H251 H252 H253 CONECT C23 3 C24 O6 N11 CONECT O6 1 C23 CONECT N11 3 C23 C31 H11N CONECT C29 3 C30 N15 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 N11 C30 C32 CONECT C32 3 C31 N15 H32 CONECT N15 3 C29 C32 C33 CONECT C33 4 N15 H331 H332 H333 CONECT C28 3 C29 O7 N14 CONECT O7 1 C28 CONECT N14 3 C28 C35 H14N CONECT C35 4 N14 C36 H351 H352 CONECT C36 4 C35 C34 H361 H362 CONECT C34 3 C36 O8 N16 CONECT O8 1 C34 CONECT N16 3 C34 C37 H16N CONECT C37 4 N16 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 N17 H391 H392 CONECT N17 4 C39 C40 C41 H17N CONECT C40 4 N17 H401 H402 H403 CONECT C41 4 N17 H411 H412 H413 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN7 1 N7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H10N 1 N10 CONECT H27 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11N 1 N11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H14N 1 N14 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H16N 1 N16 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H17N 1 N17 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET P11 122 HETNAM P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-I HETNAM 2 P11 MIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE FORMUL P11 C41 H56 N17 O8 1+ RESIDUE P12 52 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 OA1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 CA CONECT C1 3 C2 C6 OA CONECT C6 3 C5 C1 H6 CONECT OA 2 C1 CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 4 CD HE1 HE2 HE3 CONECT CG1 4 CD1 NB HG11 HG12 CONECT CD1 4 CG1 NE1 HD11 HD12 CONECT NE1 3 CD1 CD2 CZ CONECT CD2 4 NE1 CG2 HD21 HD22 CONECT CG2 4 CD2 NB HG21 HG22 CONECT NB 4 CG1 CG2 CA HB CONECT CA 4 C2 NB HA1 HA2 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT OA1 2 C4 CB1 CONECT CB1 4 OA1 HB11 HB12 HB3 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HE3 1 NE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HB 1 NB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB1 END HET P12 52 HETSYN P12 RBT205 INHIBITOR HETNAM P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOX HETNAM 2 P12 YBENZYL]PIPERAZIN-1-IUM FORMUL P12 C16 H29 N5 O2 2+ RESIDUE P13 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C51 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CA1 CONECT C5 3 C4 C6 O CONECT C6 3 C1 C5 H6 CONECT N 3 CB HN1A HN2 CONECT CB 4 N CA HB1 HB2 CONECT CA 4 CB C HA1 HA2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C5 C CONECT CA1 4 C4 NB HA11 HA12 CONECT NB 3 CA1 CG HB11 CONECT CG 4 NB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CH1 CH2 CONECT CH1 4 NE CI1 HH11 HH12 CONECT CI1 4 CH1 NJ HI11 HI12 CONECT NJ 3 CI1 CI2 HJ1 CONECT CI2 4 NJ CH2 HI21 HI22 CONECT CH2 4 NE CI2 HH21 HH22 CONECT N1 3 C21 C81 HN1 CONECT C21 3 N1 C31 H2 CONECT C31 3 C21 C91 H31 CONECT C41 3 C51 C91 H4 CONECT C51 3 C2 C41 C61 CONECT C61 3 C51 C71 H61 CONECT C71 3 C61 C81 H7 CONECT C81 3 N1 C71 C91 CONECT C91 3 C31 C41 C81 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 NB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HI11 1 CI1 CONECT HI12 1 CI1 CONECT HJ1 1 NJ CONECT HI21 1 CI2 CONECT HI22 1 CI2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HN1 1 N1 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H4 1 C41 CONECT H61 1 C61 CONECT H7 1 C71 END HET P13 63 HETSYN P13 RBT550 INHIBITOR HETNAM P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIP HETNAM 2 P13 ERAZIN-1-YLETHYL)AMINE FORMUL P13 C24 H33 N5 O1 RESIDUE P14 56 CONECT C1 3 C2 C6 OA CONECT C2 3 C1 C3 CA CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OA 2 C1 CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE HD CONECT CE 3 ND NZ1 NZ2 CONECT NZ1 3 CE HZ11 HZ12 CONECT NZ2 3 CE HZ21 HZ22 CONECT CA 4 C2 NB HA1 HA2 CONECT NB 3 CA CG1 HB11 CONECT CG1 4 NB CD HG11 HG12 CONECT CD 4 CG1 CE1 HD1 HD2 CONECT CE1 4 CD CZ HE1 HE2 CONECT CZ 4 CE1 NH HZ1 HZ2 CONECT NH 3 CZ CI HH CONECT CI 3 NH NJ1 NJ2 CONECT NJ1 3 CI HJ11 HJ12 CONECT NJ2 3 CI HJ21 HJ22 CONECT O1 2 C4 C11 CONECT C11 4 O1 H11 H12 H13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 ND CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB11 1 NB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE1 CONECT HE2 1 CE1 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HH 1 NH CONECT HJ11 1 NJ1 CONECT HJ12 1 NJ1 CONECT HJ21 1 NJ2 CONECT HJ22 1 NJ2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 END HET P14 56 HETSYN P14 RBT203 INHIBITOR HETNAM P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]MET HETNAM 2 P14 HYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE FORMUL P14 C16 H31 N7 O2 2+ RESIDUE P15 48 CONECT C13 4 O6 H131 H132 H133 CONECT O6 2 C13 C12 CONECT C12 4 O6 C11 H121 H122 CONECT C11 4 C12 O5 H111 H112 CONECT O5 2 C11 C10 CONECT C10 4 O5 C9 H101 H102 CONECT C9 4 C10 O4 H91 H92 CONECT O4 2 C9 C8 CONECT C8 4 O4 C7 H81 H82 CONECT C7 4 C8 O3 H71 H72 CONECT O3 2 C7 C6 CONECT C6 4 O3 C5 H61 H62 CONECT C5 4 C6 O2 H51 H52 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41 H42 CONECT C3 4 C4 O1 H31 H32 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 OXT H11 H12 CONECT OXT 2 C1 HOXT CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HOXT 1 OXT END HET P15 48 HETNAM P15 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL FORMUL P15 C13 H28 O7 RESIDUE P16 45 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N9 C8 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C16 C14 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 O21 N19 CONECT O21 1 C18 CONECT N19 3 C18 C14 C20 CONECT C14 3 C13 N19 N15 CONECT N15 2 C10 C14 CONECT C20 4 N19 H201 H202 H203 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 CL28 C26 CONECT CL28 1 C27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 CL29 CONECT CL29 1 C23 CONECT C8 3 C3 C7 H8 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H8 1 C8 END HET P16 45 HETSYN P16 PD166326 HETNAM P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMIN HETNAM 2 P16 O}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL P16 C21 H16 Cl2 N4 O2 RESIDUE P17 45 CONECT S2 2 C3 C1 CONECT C3 3 S2 C8 C4 CONECT C8 3 C3 C7 H10 CONECT C7 3 C8 N9 C6 CONECT N9 3 C7 C10 H1 CONECT C10 3 N9 N15 N11 CONECT N15 2 C10 C14 CONECT C14 3 N15 N19 C13 CONECT N19 3 C14 C20 C18 CONECT C20 4 N19 H4 H5 H6 CONECT C18 3 N19 O21 C17 CONECT O21 1 C18 CONECT C17 3 C18 C22 C16 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 C26 CL2 CONECT CL1 1 C23 CONECT C26 3 C27 C25 H7 CONECT C25 3 C26 C24 H8 CONECT C24 3 C25 C23 H9 CONECT C23 3 C22 CL1 C24 CONECT CL2 1 C27 CONECT C16 3 C17 C13 H3 CONECT C13 3 C14 C16 C12 CONECT C12 3 C13 N11 H2 CONECT N11 2 C10 C12 CONECT C6 3 C7 C5 H16 CONECT C5 3 C6 C4 H15 CONECT C4 3 C3 C5 H14 CONECT C1 4 S2 H11 H12 H13 CONECT H10 1 C8 CONECT H1 1 N9 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H3 1 C16 CONECT H2 1 C12 CONECT H16 1 C6 CONECT H15 1 C5 CONECT H14 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET P17 45 HETSYN P17 PD173955 HETNAM P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PH HETNAM 2 P17 ENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE FORMUL P17 C21 H16 Cl2 N4 O1 S1 RESIDUE P18 21 CONECT O 1 C CONECT C 3 O C1 C3 CONECT C1 4 C C2 H11C H12C CONECT C2 4 C1 OXT H21C H22C CONECT C3 3 C C8 C4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT OXT 2 C2 HXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HXT 1 OXT CONECT H8 1 C8 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET P18 21 HETNAM P18 3-hydroxy-1-phenylpropan-1-one FORMUL P18 C9 H10 O2 RESIDUE P19 37 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H02 1 C02 CONECT H03 1 C03 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET P19 37 HETNAM P19 N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE FORMUL P19 C17 H14 N6 RESIDUE P1A 77 CONECT C5 4 C10 C4 C6 H5 CONECT C10 4 C5 C1 C9 C19 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C9 4 C10 C11 C8 H9 CONECT C19 4 C10 H191 H192 H193 CONECT C11 4 C9 C12 H111 H112 CONECT C8 3 C9 C14 C7 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 O14 C15 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C17 4 C13 C20 C16 H17 CONECT O14 2 C14 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C20 4 C17 C22 O20 C21 CONECT C16 4 C17 C15 H161 H162 CONECT C22 4 C20 O22 C23 H22 CONECT O20 2 C20 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C6 3 C5 C7 O6 CONECT C7 3 C8 C6 H7 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O22 2 C22 H1 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O6 1 C6 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET P1A 77 HETSYN P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-HYDROXY HETSYN 2 P1A ECDYSONE, HETNAM P1A 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE FORMUL P1A C27 H44 O6 RESIDUE P1B 45 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C5 4 C4 S1 C6 H5 CONECT S1 2 C5 C2 CONECT C2 3 N3 S1 O2 CONECT O2 1 C2 CONECT C6 4 C5 C7 H61C H62C CONECT C21 3 C20 C22 H21 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 O13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C17 H151 H152 CONECT C24 4 C23 H241 H242 H243 CONECT C23 4 C24 C20 H231 H232 CONECT C20 3 C21 C23 C19 CONECT C19 3 C20 N18 H19 CONECT N18 2 C19 C17 CONECT C22 3 C21 C17 H22 CONECT C17 3 C15 N18 C22 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 END HET P1B 45 HETSYN P1B PIOGLITAZONE HETNAM P1B (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-th HETNAM 2 P1B iazolidine-2,4-dione FORMUL P1B C19 H20 N2 O3 S1 RESIDUE P1C 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 N29 S H16 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C16 C30 CONECT C30 3 N29 C31 C32 CONECT C31 3 C30 O42 O43 CONECT C32 3 C30 C33 C37 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 S H371 H372 CONECT O42 2 C31 H421 CONECT O43 1 C31 CONECT S 2 C16 C37 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H421 1 O42 END HET P1C 43 HETNAM P1C DEACETOXYCEPHALOSPORIN-C FORMUL P1C C14 H19 N3 O6 S1 RESIDUE P1D 41 CONECT O3 2 P HO3 CONECT P 4 O3 O4 O2 C1P CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT HN1 1 N1 END HET P1D 41 HETSYN P1D 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE HETNAM P1D ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO- HETNAM 2 P1D 3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][ HETNAM 3 P1D 1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID FORMUL P1D C13 H16 N3 O8 P1 RESIDUE P1E 56 CONECT C4 3 N7 C5 C3 CONECT C6 3 C5 C1 H6 CONECT C9 3 N14 N10 N7 CONECT C13 3 C12 N14 H13 CONECT F22 1 C15 CONECT C15 4 F22 F16 F21 C12 CONECT F16 1 C15 CONECT F21 1 C15 CONECT C12 3 C13 C15 C11 CONECT N14 2 C9 C13 CONECT C11 3 C12 N8 N10 CONECT N8 3 C11 C25 HN8 CONECT C25 4 N8 C28 C24 H25 CONECT C28 4 C25 C31 H28 H28A CONECT C31 4 C28 C27 H31 H31A CONECT C27 4 C31 C24 H27 H27A CONECT C24 4 C25 C27 N26 H24 CONECT N26 3 C24 C30 C29 CONECT C30 4 N26 H30 H30A H30B CONECT C29 4 N26 H29 H29A H29B CONECT N10 2 C9 C11 CONECT N7 3 C4 C9 HN7 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 S18 CONECT S18 4 C1 O19 O20 N17 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N17 3 S18 C23 HN17 CONECT C23 4 N17 H23 H23A H23B CONECT H6 1 C6 CONECT H13 1 C13 CONECT HN8 1 N8 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN7 1 N7 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET P1E 56 HETNAM P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-( HETNAM 2 P1E trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesu HETNAM 3 P1E lfonamide FORMUL P1E C19 H25 F3 N6 O2 S1 RESIDUE P1F 44 CONECT O17 2 C6 H17 CONECT C6 3 O17 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C16 C3 CONECT C16 4 C2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O7 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 NAB CONECT NAB 3 C13 HAB1 HAB2 CONECT H17 1 O17 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P1F 44 HETNAM P1F 2-(2-azanylphenoxy)-5-hexyl-phenol FORMUL P1F C18 H23 N1 O2 RESIDUE P1G 42 CONECT O3 2 P HO3 CONECT P 4 O3 O4 O2 C1P CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET P1G 42 HETSYN P1G GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE HETNAM P1G ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL) HETNAM 2 P1G -6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-Y HETNAM 3 P1G L)METHYLPHOSPHONIC ACID FORMUL P1G C12 H16 N5 O8 P1 RESIDUE P1H 93 CONECT O9 1 P2 CONECT P2 4 O9 O8 O7 O10 CONECT O8 2 P2 HO8 CONECT O7 2 P2 P1 CONECT P1 4 O7 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 N1 O4 H5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 N5 C7 CONECT N5 2 C10 C9 CONECT C9 3 N5 N4 H9 CONECT N4 2 C9 C8 CONECT C8 3 N4 N3 C7 CONECT N3 3 C8 HN31 HN32 CONECT C7 3 C10 C8 N2 CONECT N2 2 C7 C6 CONECT C6 3 N1 N2 H61 CONECT O4 2 C2 C5 CONECT O1 2 P1 HO1 CONECT O10 2 P2 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 C13 O11 H12 CONECT C13 4 C12 O12 C14 H13 CONECT O12 2 C13 HO12 CONECT C14 4 C13 O13 C15 H14 CONECT O13 2 C14 HO13 CONECT C15 4 C14 O11 N6 H15 CONECT O11 2 C12 C15 CONECT N6 3 C15 C21 C16 CONECT C21 3 N6 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 4 C20 C17 C22 H19 CONECT C17 3 C19 C18 C16 CONECT C18 3 C17 N7 O14 CONECT N7 3 C18 HN71 HN72 CONECT O14 1 C18 CONECT C16 3 N6 C17 H161 CONECT C22 3 C19 O15 C25 CONECT O15 1 C22 CONECT C25 3 C22 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N8 H231 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 N8 C29 CONECT N8 2 C23 C27 CONECT C29 4 C27 C28 H291 H292 CONECT C28 4 C29 C30 H281 H282 CONECT C30 4 C28 H301 H302 H303 xxCONECT HO8 1 O8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H61 1 C6 xxCONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H161 1 C16 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET P1H 93 HETSYN P1H 2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLE HETSYN 2 P1H OTIDE HETNAM P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISO HETNAM 2 P1H NICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFUR HETNAM 3 P1H AN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL) HETNAM 4 P1H -3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DI HETNAM 5 P1H PHOSPHATE FORMUL P1H C30 H38 N8 O15 P2 RESIDUE P1L 61 CONECT O 1 C CONECT N 3 CA H H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C7 CONECT C7 3 SG O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C 3 O CA OXT CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H4 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HXT 1 OXT END HET P1L 61 HETNAM P1L S-PALMITOYL-L-CYSTEINE FORMUL P1L C19 H37 N1 O3 S1 RESIDUE P1O 95 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 C17 H35 H36 H37 CONECT O7 2 C7 C19 CONECT C19 3 O7 O8 C20 CONECT O8 1 C19 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 H54 H55 H56 xxCONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 END HET P1O 95 HETNAM P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL P1O C28 H57 N1 O8 P1 1+ RESIDUE P1P 14 CONECT P 3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 1 C3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET P1P 14 HETSYN P1P PROPYL-1-PHOSPHATE HETNAM P1P 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE FORMUL P1P C3 H6 O4 P1 1- RESIDUE P1R 10 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 END HET P1R 10 HETNAM P1R PYRIMIDINE FORMUL P1R C4 H4 N2 RESIDUE P1S 37 CONECT C1 4 O1 C5 H11 H12A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C1 C4 C11 O5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT C10 3 O2 C11 C12 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 H161 H162 CONECT O4 2 C14 C16 CONECT O5 2 C5 HO5 CONECT C17 4 C7 O6 H171 H172 CONECT O6 2 C17 HO6 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO6 1 O6 END HET P1S 37 HETSYN P1S PISATIN HETNAM P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BEN HETNAM 2 P1S ZOFURO[3,2-C]CHROMEN-6A(12AH)-OL FORMUL P1S C17 H14 O6 RESIDUE P1T 36 CONECT OP1 2 P HOP1 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3A CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N H4A1 H4A2 CONECT N 3 C4A CA HN CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3A 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O END HET P1T 36 HETNAM P1T 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 P1T -4-YL}METHYL)AMINO]ACRYLIC ACID FORMUL P1T C11 H15 N2 O7 P1 RESIDUE P1Y 32 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 BR19 CONECT C03 3 C02 C04 O20 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 N09 N13 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C16 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 N13 O15 CONECT N13 2 C08 C12 CONECT O14 2 C11 H10 CONECT O15 2 C12 H11 CONECT C16 3 C10 O17 O18 CONECT O17 2 C16 HO17 CONECT O18 1 C16 CONECT BR19 1 C02 CONECT O20 2 C03 C21 CONECT C21 4 O20 H21 H21A H21B CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HO17 1 O17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H10 1 O14 CONECT H11 1 O15 END HET P1Y 32 HETNAM P1Y 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-c HETNAM 2 P1Y arboxylic acid FORMUL P1Y C13 H11 Br1 N2 O5 RESIDUE P1Z 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 N1 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C4 H181 H182 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C4 O3 CONECT C4 4 C18 C3 C5 H4 CONECT C5 3 C4 N1 O5 CONECT N1 3 C6 N2 C5 CONECT O3 1 C3 CONECT O5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4 1 C4 END HET P1Z 43 HETNAM P1Z 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE FORMUL P1Z C19 H20 N2 O2 RESIDUE P20 29 CONECT S 2 C1 HS CONECT C1 4 S C2 H11A H12 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 N9 CONECT C6 3 C3 C7 CL16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 H8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT CL16 1 C6 CONECT HS 1 S CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 O15 END HET P20 29 HETNAM P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULF HETNAM 2 P20 ANYLPROPANOIC ACID FORMUL P20 C10 H12 Cl1 N3 O2 S1 RESIDUE P21 60 CONECT CL15 1 C11 CONECT C11 3CL15 C14 C13 CONECT C14 3 C11 C9 H14 CONECT C9 3 C14 C5 H9 CONECT C13 3 C11 C8 H13 CONECT C8 3 C13 C5 H8 CONECT C5 3 C9 C8 C1 CONECT C1 3 C5 O7 N2 CONECT O7 1 C1 CONECT N2 3 C1 C12 C3 CONECT C12 4 N2 C19 H121 H122 CONECT C19 4 C12 C23 H191 H192 CONECT C3 4 N2 C6 C20 H3 CONECT C6 4 C3 N4 H6C1 H6C2 CONECT N4 3 C6 C18 C10 CONECT C18 4 N4 C21 H181 H182 CONECT C21 4 C18 C20 H211 H212 CONECT C20 4 C3 C21 H201 H202 CONECT C10 4 N4 C16 H101 H102 CONECT C16 4 C10 C17 H161 H162 CONECT C17 3 C16 C24 C25 CONECT C24 3 C17 C28 H24 CONECT C28 3 C24 C29 H28 CONECT C29 3 C28 C27 H29 CONECT C27 3 C29 C25 H27 CONECT C25 3 C17 C27 H25 CONECT C23 4 C19 O22 H231 H232 CONECT O22 2 C23 C26 CONECT C26 4 O22 H261 H262 H263 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET P21 60 HETNAM P21 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)p HETNAM 2 P21 iperidin-3-yl]benzamide FORMUL P21 C24 H31 Cl1 N2 O2 RESIDUE P22 19 CONECT C6 4 C7 H61 H62 H63 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H1A 1 O1A xxCONECT H1B 1 O1B xxCONECT H3B 1 O3B END HET P22 19 HETNAM P22 ETHYL DIHYDROGEN DIPHOSPHATE FORMUL P22 C2 H8 O7 P2 RESIDUE P23 22 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B xxCONECT H2B 1 O2B END HET P23 22 HETNAM P23 PROPYL TRIHYDROGEN DIPHOSPHATE FORMUL P23 C3 H10 O7 P2 RESIDUE P24 26 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 HN91 HN92 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET P24 26 HETSYN P24 PA(24) HETNAM P24 1-(AMINOETHYL)AMINO-4-AMINOBUTANE FORMUL P24 C6 H17 N3 RESIDUE P25 28 CONECT C4 4 CM4 C5 H41 H42 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B END HET P25 28 HETNAM P25 PENTYL TRIHYDROGEN DIPHOSPHATE FORMUL P25 C5 H14 O7 P2 RESIDUE P26 53 CONECT O2 1 C22 CONECT C22 3 O2 O1 C19 CONECT O1 2 C22 HO1 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C13 CONECT C13 4 C16 O4 O3 C10 CONECT O4 2 C13 C15 CONECT C15 4 O4 C14 H15 H15A CONECT C14 4 C15 O3 H14 H14A CONECT O3 2 C13 C14 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C01 C7 CONECT C01 4 C8 C2 C1 C3 CONECT C2 4 C01 H2 H2A H2B CONECT C1 4 C01 H1 H1A H1B CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C02 CONECT C02 4 C7 C6 C5 C3 CONECT C6 4 C02 H6 H6A H6B CONECT C5 4 C02 H5 H5A H5B CONECT C3 4 C01 C02 H3 H3A CONECT HO1 1 O1 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 END HET P26 53 HETNAM P26 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1, HETNAM 2 P26 3-dioxolan-2-yl]benzoic acid FORMUL P26 C23 H26 O4 RESIDUE P27 69 CONECT C32 4 C33 C1 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 2 P40 H42 CONECT O43 1 P40 CONECT C1 4 C32 C12 C51 N61 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C1A C1B CONECT C1A 3 C13 C2A H1A CONECT C1B 3 C13 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B C17 CONECT C17 4 C16 F18 F19 P20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT P20 4 C17 O21 O22 O23 CONECT O21 2 P20 H21 CONECT O22 2 P20 H22 CONECT O23 1 P20 CONECT C51 3 C1 C6A C6B CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C53 C54 F57 CONECT C53 3 C6A C55 F56 CONECT C54 3 C6B C55 H54 CONECT F56 1 C53 CONECT F57 1 C55 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B xxCONECT H41 1 O41 xxCONECT H42 1 O42 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B xxCONECT H21 1 O21 xxCONECT H22 1 O22 CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H54 1 C54 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B END HET P27 69 HETNAM P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL) HETNAM 2 P27 PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]} HETNAM 3 P27 BIS(PHOSPHONIC ACID) FORMUL P27 C29 H23 F6 N3 O6 P2 RESIDUE P28 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O41 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT N8 3 C8 C81 HN8 CONECT C81 3 N8 C82 O81 CONECT C82 4 C81 H821 H822 H823 CONECT O81 1 C81 CONECT O41 2 C4 C1' CONECT C1' 3 O41 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N3 C4' CONECT N3 3 C3' O31 O32 CONECT O31 1 N3 CONECT O32 1 N3 CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' N5 C6' CONECT N5 3 C5' O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT C6' 3 C1' C5' H6' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO1 1 O10 CONECT HN8 1 N8 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H2' 1 C2' CONECT HO4 1 O4' CONECT H6' 1 C6' END HET P28 44 HETNAM P28 3',5'-DINITRO-N-ACETYL-L-THYRONINE FORMUL P28 C17 H15 N3 O9 RESIDUE P29 41 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N18 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C17 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C13 N16 H17 CONECT N18 3 C07 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET P29 41 HETNAM P29 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZ HETNAM 2 P29 OLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P29 C17 H15 N9 RESIDUE P2A 29 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 H9 CONECT O7 2 C2 C6 CONECT C6 3 O7 O8 C7 CONECT O8 1 C6 CONECT C7 4 C6 H10 H11 H12 xxCONECT HO2 1 O2 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 END HET P2A 29 HETNAM P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL P2A C7 H13 O8 P1 RESIDUE P2B 45 CONECT C1 3 N2 N5 C11 CONECT N2 3 C1 C4 HN2 CONECT C4 3 N2 C13 C20 CONECT N5 2 C1 C6 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 C22 C32 CONECT N8 2 C6 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C9 C35 C44 CONECT C11 3 C1 C9 H11 CONECT C13 3 C4 C15 H13 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 N19 H17 CONECT N19 2 C17 C20 CONECT C20 3 C4 N19 H20 CONECT C22 4 N7 C25 H22 H22A CONECT C25 4 C22 O28 H25 H25A CONECT O28 2 C25 C29 CONECT C29 4 O28 C32 H29 H29A CONECT C32 4 N7 C29 H32 H32A CONECT C35 3 C10 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 O42 C44 CONECT O42 2 C41 HO42 CONECT C44 3 C10 C41 H44 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT HO42 1 O42 CONECT H44 1 C44 END HET P2B 45 HETNAM P2B 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl HETNAM 2 P2B ]phenol FORMUL P2B C19 H19 N5 O2 RESIDUE P2C 30 CONECT CL8 1 C1 CONECT C1 3 CL8 C2 C6 CONECT C2 3 C1 O9 C3 CONECT O9 2 C2 O10 CONECT O10 2 O9 O11 CONECT O11 2 O10 H11 CONECT C3 3 C2 CL7 C4 CONECT CL7 1 C3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 N18 CONECT N18 3 C5 C14 H18 CONECT C14 3 N18 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 H12 CONECT C13 3 C14 C12 C19 CONECT C19 3 C13 O21 O20 CONECT O21 1 C19 CONECT O20 2 C19 H20 CONECT H11 1 O11 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H20 1 O20 END HET P2C 30 HETSYN P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHO HETSYN 2 P2C XY}ETHOXY)PHENYLAMINO]BENZOIC ACID HETNAM P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID FORMUL P2C C13 H9 Cl2 N1 O5 RESIDUE P2G 39 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1 CONECT C1 4 O2' P O3' H1 CONECT P 4 C1 O3 O4 O2 CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT O2 1 P CONECT O3' 2 C1 C3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 C1 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET P2G 39 HETSYN P2G GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE HETNAM P2G (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)- HETNAM 2 P2G 6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL HETNAM 3 P2G PHOSPHONIC ACID FORMUL P2G C11 H14 N5 O8 P1 RESIDUE P2H 39 CONECT C7 4 C8 N12 H7 H7A CONECT C8 4 C7 P9 O13 P14 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H131 CONECT O11 2 P9 H141 CONECT N12 3 C7 C13 C17 CONECT O12 1 P9 CONECT C13 3 N12 C14 H13 CONECT O13 2 C8 HO13 CONECT C14 3 C13 C15 H14 CONECT P14 4 C8 O15 O16 O17 CONECT C15 3 C14 C16 H15 CONECT O15 2 P14 H151 CONECT C16 3 C15 C17 C18 CONECT O16 2 P14 H16 CONECT C17 3 N12 C16 H17 CONECT O17 1 P14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 xxCONECT H131 1 O10 xxCONECT H141 1 O11 xxCONECT H151 1 O15 xxCONECT H16 1 O16 END HET P2H 39 HETNAM P2H 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium FORMUL P2H C13 H16 N1 O7 P2 1+ RESIDUE P2I 49 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 C4 O10 H3 CONECT C4 4 C3 C5 O11 H4 CONECT C5 4 C4 C6 O12 H5 CONECT C6 4 C1 C5 O13 H6 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 2 P1 C7 CONECT C7 4 O4 C8 H7 H8 CONECT C8 4 C7 O5 C11 H9 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 H10 H11 H12 CONECT C11 4 C8 O7 H13 H14 CONECT O7 2 C11 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 H15 H16 H17 CONECT O9 2 C2 H18 CONECT O10 2 C3 H19 CONECT O11 2 C4 H20 CONECT O12 2 C5 H21 CONECT O13 2 C6 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 O9 CONECT H19 1 O10 CONECT H20 1 O11 CONECT H21 1 O12 CONECT H22 1 O13 END HET P2I 49 HETNAM P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL P2I C13 H22 O13 P1 1- RESIDUE P2K 45 CONECT O7 2 C8 HO7 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 HO25 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO25 1 O25 END HET P2K 45 HETNAM P2K POLYETHYLENE GLYCOL PEG2000 FORMUL P2K C12 H26 O7 RESIDUE P2M 35 CONECT S 4 N1 O1 O2 C4 CONECT C1 3 C2 C6 H1 CONECT N1 3 S C11 HN1 CONECT O1 1 S CONECT C2 3 C1 C3 C10 CONECT N2 2 C12 C13 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 N2 C11 C16 CONECT C13 3 N2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET P2M 35 HETNAM P2M N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide FORMUL P2M C16 H14 N2 O2 S1 RESIDUE P2N 42 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 O3 CONECT HA 1 O4 END HET P2N 42 HETNAM P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1 HETNAM 2 P2N H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE FORMUL P2N C17 H19 Cl1 O5 RESIDUE P2O 16 CONECT C13 4 C14 O12 H131 H132 CONECT C9 4 C8 N10 H91 H92 CONECT C11 3 O11 N10 O12 CONECT C8 2 C9 C7 CONECT C7 2 C8 H7 CONECT C14 4 C13 N10 H141 H142 CONECT O11 1 C11 CONECT N10 3 C9 C11 C14 CONECT O12 2 C13 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 END HET P2O 16 HETSYN P2O 1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE HETNAM P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE FORMUL P2O C6 H7 N1 O2 RESIDUE P2P 36 CONECT P 4 O1P O2P O3P O6' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O5' C2' N7 H1' CONECT C8 3 N9 N7 H8 CONECT N9 2 C8 C4 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 3 C1' C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 O11 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT O11 2 C2 HO11 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO11 1 O11 END HET P2P 36 HETSYN P2P PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOI HETSYN 2 P2P MIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER HETNAM P2P N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE FORMUL P2P C10 H13 N4 O8 P1 RESIDUE P2Q 50 CONECT C 3 O CA OXT CONECT N 3 CA H HNA CONECT O 1 C CONECT C1 4 C2 C5 NAS H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 OAT H4 H4A CONECT C5 3 C1 OC5 H5 CONECT C6 3 C7 C11 OAT CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 OAZ CE1 CE2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT OAD 2 CD2 HOAD CONECT NAS 3 C1 CE1 HNAS CONECT OAT 2 C4 C6 CONECT OAZ 2 CZ HOAZ CONECT OC5 1 C5 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG OAD CE2 CONECT CE1 3 CZ NAS CD1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT HOAD 1 OAD CONECT HNAS 1 NAS CONECT HOAZ 1 OAZ CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET P2Q 50 HETSYN P2Q 3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hy HETSYN 2 P2Q droxy-L-tyrosine HETNAM P2Q 2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]am HETNAM 2 P2Q ino}-L-tyrosine FORMUL P2Q C20 H22 N2 O6 RESIDUE P2S 40 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 NS CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT NS 2 P S CONECT S 4 NS OS CD CG CONECT OS 1 S CONECT CD 4 S CE HD1 HD2 CONECT CE 4 CD C2 CF HE CONECT C2 3 CE O2T O2 CONECT O2T 1 C2 CONECT O2 2 C2 HO2 CONECT CF 4 CE CH HF1 HF2 CONECT CH 4 CF HH1 HH2 HH3 CONECT CG 4 S CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C1 HA CONECT N 3 CA HN1 HN2 CONECT C1 3 CA O1 O1T CONECT O1 2 C1 HO1 CONECT O1T 1 C1 xxCONECT HP1 1 OP1 xxCONECT HP2 1 OP2 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 CE CONECT HO2 1 O2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO1 1 O1 END HET P2S 40 HETSYN P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SU HETSYN 2 P2S LFONIMIDOYL]BUTANOIC ACID HETNAM P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONI HETNAM 2 P2S MIDOYL]BUTANOIC ACID FORMUL P2S C9 H19 N2 O8 P1 S1 RESIDUE P2T 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET P2T 46 HETNAM P2T 2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE FORMUL P2T C13 H21 N2 O9 P1 RESIDUE P2U 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET P2U 33 HETNAM P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE FORMUL P2U C9 H13 N2 O8 P1 RESIDUE P2X 39 CONECT O1 2 C22 H1 CONECT C22 3 O1 C20 C23 CONECT C20 3 C22 C17 H2 CONECT C17 3 C20 C18 C16 CONECT C18 3 C17 C21 N5 CONECT C21 3 C18 C23 H3 CONECT C23 3 C22 C21 H4 CONECT C16 3 C17 C12 H5 CONECT C12 3 C16 N5 C9 CONECT N5 3 C18 C12 H6 CONECT C9 3 C12 C10 N3 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 N2 N4 CONECT N2 3 C11 C8 N3 CONECT C8 4 N2 C13 C14 H7 CONECT C13 4 C8 H8 H9 H10 CONECT C14 4 C8 H11 H12 H13 CONECT N3 2 C9 N2 CONECT N4 2 C11 C19 CONECT C19 3 N4 N6 H14 CONECT N6 2 C19 C15 CONECT C15 3 C10 N6 N7 CONECT N7 3 C15 H15 H16 CONECT H1 1 O1 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C16 CONECT H6 1 N5 CONECT H7 1 C8 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C19 CONECT H15 1 N7 CONECT H16 1 N7 END HET P2X 39 HETNAM P2X 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin- HETNAM 2 P2X 3-yl]-1H-indol-5-ol FORMUL P2X C16 H16 N6 O1 RESIDUE P2Y 19 CONECT NA 3 C HNA1 HNA2 CONECT C 4 NA CA H1 H2 CONECT CA 4 C N CB HA CONECT N 3 CA CD H CONECT CD 4 N CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CA CG HB2 HB3 CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET P2Y 19 HETNAM P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE FORMUL P2Y C5 H12 N2 RESIDUE P32 42 CONECT O2 2 C10 HA CONECT C10 4 O2 C11 C9 H10 CONECT N3 1 C16 CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C12 HB CONECT C12 4 N2 C15 C13 C14 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 H131 H132 H133 CONECT C9 4 C10 O1 H9C1 H9C2 CONECT O1 2 C9 C4 CONECT C4 3 O1 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N1 CONECT C3 3 C4 C8 C2 CONECT N1 2 C8 C1 CONECT C1 3 N1 C2 C16 CONECT C2 4 C3 C1 H1 H2 CONECT C16 2 N3 C1 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT HA 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HB 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET P32 42 HETNAM P32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-in HETNAM 2 P32 dole-2-carbonitrile FORMUL P32 C16 H21 N3 O2 RESIDUE P33 52 CONECT O22 2 C21 H22 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22A CONECT O1 2 C2 HO1 CONECT H22 1 O22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT HO1 1 O1 END HET P33 52 HETSYN P33 HEPTAETHYLENE GLYCOL, PEG330 HETNAM P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL FORMUL P33 C14 H30 O8 RESIDUE P34 39 CONECT CAA 4 N HAA1 HAA2 HAA3 CONECT N 3 CAA CAB CA CONECT CAB 4 N HAB1 HAB2 HAB3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O NAM CONECT O 1 C CONECT NAM 3 C CAP HAM CONECT CAP 3 NAM CAK CAG CONECT CAK 3 CAP CAU HAK CONECT CAU 3 CAK CAT CAR CONECT CAT 3 CAU CAI CAS CONECT CAI 3 CAT CAF HAI CONECT CAF 3 CAI CAE HAF CONECT CAE 3 CAF CAH HAE CONECT CAH 3 CAE CAS HAH CONECT CAS 3 CAT CAH CAQ CONECT CAQ 3 CAS OAD NAN CONECT OAD 1 CAQ CONECT NAN 3 CAQ CAR HAN CONECT CAR 3 CAU NAN CAJ CONECT CAJ 3 CAR CAG HAJ CONECT CAG 3 CAP CAJ HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HAM 1 NAM CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAN 1 NAN CONECT HAJ 1 CAJ CONECT HAG 1 CAG END HET P34 39 HETNAM P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN HETNAM 2 P34 -2-YL)GLYCINAMIDE FORMUL P34 C17 H17 N3 O2 RESIDUE P36 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N8 H7 H7A CONECT N8 3 C7 C9 C13 CONECT C9 3 N8 C10 O14 CONECT C10 3 C9 C11 BR23 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT O14 1 C9 CONECT O15 2 C11 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT BR23 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET P36 39 HETNAM P36 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one FORMUL P36 C19 H16 Br1 N1 O2 RESIDUE P37 54 CONECT N1 3 C2 C1 HN1 CONECT N3 2 C14 N2 CONECT C4 4 C3 C2 H4 H4A CONECT C5 3 C20 C21 C1 CONECT C6 3 C7 C11 F1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 F2 CONECT C10 3 C11 C9 H10 CONECT C13 3 C17 C12 C14 CONECT C15 3 C16 O2 N4 CONECT C17 3 C13 N5 C16 CONECT C20 3 C5 C19 H20 CONECT C21 3 C5 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 N1 C4 C3 H2 CONECT C1 3 N1 C5 O1 CONECT O1 1 C1 CONECT C23 3 C22 C24 C19 CONECT C19 3 C20 C23 N5 CONECT N5 3 C17 C19 H211 CONECT C16 3 C15 C17 H16 CONECT O2 1 C15 CONECT N4 3 C15 C18 C12 CONECT C18 4 N4 H18 H18A H18B CONECT C12 3 C13 N4 N2 CONECT C14 3 N3 C13 H14 CONECT N2 3 N3 C12 C11 CONECT C11 3 C6 C10 N2 CONECT C9 3 C8 C10 H9 CONECT F2 1 C8 CONECT F1 1 C6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H211 1 N5 END HET P37 54 HETNAM P37 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo HETNAM 2 P37 -6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-me HETNAM 3 P37 thylbenzamide FORMUL P37 C24 H21 F2 N5 O2 RESIDUE P38 76 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 C14 CONECT C15 3 C14 H15 H15A CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C23 3 C24 N22 C28 CONECT C24 3 C23 C25 C29 CONECT C11 3 C8 O12 N13 CONECT C34 3 C33 C35 H34 CONECT C27 3 C26 C28 N30 CONECT C33 3 C34 C31 C38 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N22 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C11 C7 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 C7 H10 H10A H10B CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 C16 C15 N13 CONECT N22 3 C23 C5 HN22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C23 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT N30 3 C27 C31 HN30 CONECT C31 3 C33 N30 O32 CONECT O32 1 C31 CONECT C35 3 C34 N36 N39 CONECT N36 2 C35 C37 CONECT C37 3 N36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT N39 3 C35 C40 C44 CONECT C40 4 N39 C41 H40 H40A CONECT C41 4 C40 O42 H41 H41A CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 N39 C43 H44 H44A CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H34 1 C34 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN30 1 N30 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 END HET P38 76 HETNAM P38 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl HETNAM 2 P38 )carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrol HETNAM 3 P38 o[2,1-f][1,2,4]triazine-6-carboxamide FORMUL P38 C33 H32 N8 O3 RESIDUE P39 79 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 C14 CONECT C15 4 C14 H15 H15A H15B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C23 3 C24 N22 C28 CONECT C24 3 C23 C25 C29 CONECT C11 3 C8 O12 N13 CONECT C34 3 C33 C35 H34 CONECT C27 3 C26 C28 N30 CONECT C33 3 C34 C31 C38 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N22 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C11 C7 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 C7 H10 H10A H10B CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 C16 C15 N13 H14 CONECT N22 3 C23 C5 HN22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C23 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT N30 3 C27 C31 HN30 CONECT C31 3 C33 N30 O32 CONECT O32 1 C31 CONECT C35 3 C34 C36 N39 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT N39 3 C35 C40 C44 CONECT C40 4 N39 C41 H40 H40A CONECT C41 4 C40 O42 H41 H41A CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 N39 C43 H44 H44A CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H34 1 C34 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN30 1 N30 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 END HET P39 79 HETNAM P39 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbo HETNAM 2 P39 nyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2 HETNAM 3 P39 ,1-f][1,2,4]triazine-6-carboxamide FORMUL P39 C34 H35 N7 O3 RESIDUE P3A 136 CONECT O43 1 C42 CONECT C42 3 O43 C44 O41 CONECT C44 4 C42 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 H581 H582 H583 CONECT O41 2 C42 C40 CONECT C40 4 O41 C38 H401 H402 CONECT C38 4 C40 C39 O37 H38 CONECT C39 4 C38 O19 H391 H392 CONECT O19 2 C39 P16 CONECT P16 4 O19 O17 O18 O15 CONECT O17 1 P16 CONECT O18 1 P16 CONECT O15 2 P16 C14 CONECT C14 4 O15 C6 H141 H142 CONECT C6 4 C14 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 H81 H82 CONECT O9 2 C8 P10 CONECT P10 4 O9 O12 O13 O11 CONECT O12 1 P10 CONECT O13 1 P10 CONECT O11 2 P10 C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C4 O3 H2 CONECT C4 4 C2 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT O3 2 C2 HO3 CONECT O37 2 C38 C21 CONECT C21 3 O37 O20 C22 CONECT O20 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET P3A 136 HETNAM P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL FORMUL P3A C41 H78 O15 P2 2- RESIDUE P3D 44 CONECT OAE 2 PAV HOAE CONECT PAV 4 OAE OAF OAC OAQ CONECT OAF 1 PAV CONECT OAC 2 PAV HOAC CONECT OAQ 2 PAV CAN CONECT CAN 4 OAQ CAT HAN1 HAN2 CONECT CAT 3 CAN CAH CAU CONECT CAH 3 CAT NAP HAH CONECT NAP 2 CAH CAR CONECT CAR 3 NAP CAA CAS CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAS 3 CAR OAD CAU CONECT OAD 2 CAS HOAD CONECT CAU 3 CAT CAS CAG CONECT CAG 3 CAU NAO HAG1 CONECT NAO 2 CAG CAM CONECT CAM 4 NAO CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAB HAI1 HAI2 CONECT NAB 3 CAI HAB1 HAB2 xxCONECT HOAE 1 OAE xxCONECT HOAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P3D 44 HETSYN P3D PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]- HETSYN 2 P3D 5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER HETNAM P3D (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHY HETNAM 2 P3D LPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL P3D C13 H22 N3 O5 P1 RESIDUE P3F 51 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 H51 H52 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 C17 CONECT C1 4 C2 H11 H12A H13A CONECT C17 3 C2 O9 C6 CONECT O9 2 C17 HO9 CONECT C6 3 C4 C17 C7 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 N3 CONECT N3 3 N2 C8 HN3 CONECT C8 3 N3 O5 C9 CONECT O5 1 C8 CONECT C9 4 C8 N4 H91 H92 CONECT N4 3 C9 C10 HN4 CONECT C10 3 N4 O6 C11 CONECT O6 1 C10 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C18 C15 CONECT C18 4 C16 F2 F1 F3 CONECT F2 1 C18 CONECT F1 1 C18 CONECT F3 1 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 xxCONECT HO4 1 O4 xxCONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET P3F 51 HETNAM P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFL HETNAM 2 P3F UOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRID HETNAM 3 P3F IN-3-YLMETHYL)ESTER FORMUL P3F C18 H18 F3 N4 O7 P1 RESIDUE P3G 43 CONECT C5 4 C6 H51 H5 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 H16 H162 H161 CONECT H51 1 C5 CONECT H5 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET P3G 43 HETNAM P3G 3,6,9,12,15-PENTAOXAHEPTADECANE FORMUL P3G C12 H26 O5 RESIDUE P3J 20 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 C5 H1 CONECT N1 3 C0 H11N H12N CONECT N2 3 C0 N H2 CONECT C3 3 C4 N6 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 N CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N 2 N2 C5 CONECT H1 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H8 1 C8 END HET P3J 20 HETNAM P3J 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE FORMUL P3J C8 H8 N4 RESIDUE P3M 71 CONECT P 4 O1P O2P O3P O6A CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT C5A 4 OA C4A C6A H5A CONECT OA 2 C5A C1A CONECT C1A 4 OA O1A C2A H1A CONECT O1A 2 C1A C3B CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HOA2 CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HOA3 CONECT C4A 4 C5A C3A O4A H4A CONECT O4A 2 C4A HOA4 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 P C6A CONECT C5B 4 OB C4B C6B H5B CONECT OB 2 C5B C1B CONECT C1B 4 OB O1B C2B H1B CONECT O1B 2 C1B C3C CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HOB2 CONECT C3B 4 O1A C2B C4B H3B CONECT C4B 4 C5B C3B O4B H4B CONECT O4B 2 C4B HOB4 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HOB6 CONECT C5C 4 OC C4C C6C H5C CONECT OC 2 C5C C1C CONECT C1C 4 OC O1C C2C H1C CONECT O1C 2 C1C HOC1 CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HOC2 CONECT C3C 4 O1B C2C C4C H3C CONECT C4C 4 C5C C3C O4C H4C CONECT O4C 2 C4C HOC4 CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HOC6 xxCONECT HOP1 1 O1P xxCONECT HOP2 1 O2P CONECT H5A 1 C5A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HOA2 1 O2A CONECT H3A 1 C3A CONECT HOA3 1 O3A CONECT H4A 1 C4A CONECT HOA4 1 O4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H5B 1 C5B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HOB4 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB6 1 O6B CONECT H5C 1 C5C CONECT H1C 1 C1C CONECT HOC1 1 O1C CONECT H2C 1 C2C CONECT HOC2 1 O2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT HOC4 1 O4C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC6 1 O6C END HET P3M 71 HETNAM P3M 1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE FORMUL P3M C18 H33 O19 P1 RESIDUE P3N 81 CONECT C32 3 C28 C31 H32 CONECT C28 3 C32 C35 O29 CONECT C35 4 C28 H35 H35A H35B CONECT O29 2 C28 N30 CONECT N30 2 O29 C31 CONECT C31 3 C32 N30 C33 CONECT C33 3 C31 O34 N4 CONECT O34 1 C33 CONECT C5 3 C3 O6 N8 CONECT C41 4 C40 H41 H41A H41B CONECT C40 4 C41 C42 C43 C37 CONECT C42 4 C40 H42 H42A H42B CONECT C43 4 C40 H43 H43A H43B CONECT C37 3 C40 N36 N38 CONECT N36 2 C37 C1 CONECT N38 2 C37 O39 CONECT O39 2 N38 C1 CONECT C1 3 N36 O39 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C5 C2 N4 H3 CONECT N4 3 C33 C3 HN4 CONECT O6 1 C5 CONECT N8 3 C5 C7 HN8 CONECT C7 4 N8 C10 C9 H7 CONECT C10 3 C7 O14 N11 CONECT O14 1 C10 CONECT C9 4 C7 C12 H9 H9A CONECT C12 4 C9 C13 H12 H12A CONECT C13 3 C12 C23 C27 CONECT C23 3 C13 C24 H23 CONECT C27 3 C13 C26 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C15 4 C16 N11 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C22 C20 CONECT C21 3 C16 C20 H21 CONECT N11 3 C10 C15 HN11 CONECT C18 3 C17 C19 H18 CONECT C22 4 C19 H22 H22A H22B CONECT C20 3 C19 C21 H20 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H20 1 C20 END HET P3N 81 HETNAM P3N N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)- HETNAM 2 P3N 1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amin HETNAM 3 P3N o)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide FORMUL P3N C32 H38 N6 O5 RESIDUE P3P 28 CONECT OTP 2 CP HTP CONECT CP 3 OTP OP CAP CONECT OP 1 CP CONECT CAP 4 CP NP CBP HAP CONECT NP 3 CAP HNP1 HNP2 CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP PDP HGP1 HGP2 CONECT PDP 4 CGP OEA CEP OEB CONECT OEA 1 PDP CONECT CEP 4 PDP HEP1 HEP2 HEP3 CONECT OEB 2 PDP P12 CONECT P12 4 OEB O15 O13 O14 CONECT O15 1 P12 CONECT O13 2 P12 H13 CONECT O14 2 P12 H14 CONECT HTP 1 OTP CONECT HAP 1 CAP CONECT HNP1 1 NP CONECT HNP2 1 NP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP xxCONECT H13 1 O13 xxCONECT H14 1 O14 END HET P3P 28 HETSYN P3P PHOSPHINOTHRICIN PHOSPHATE HETNAM P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]BUTANOIC HETNAM 2 P3P ACID FORMUL P3P C5 H13 N1 O7 P2 RESIDUE P3Q 52 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C11 NAE CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 OAZ CE1 CE2 CONECT C10 3 C5 C9 H10 CONECT C11 3 C1 C12 H11 CONECT C12 3 C11 O12 H12 CONECT O12 1 C12 CONECT OAD 2 CD2 HOAD CONECT NAE 3 C1 CE1 HNAE CONECT OAZ 2 CZ HOAZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG OAD CE2 CONECT CE1 3 CZ NAE CD1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HOAD 1 OAD CONECT HOAZ 1 OAZ CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HNAE 1 NAE END HET P3Q 52 HETNAM P3Q 2-hydroxy-5-{[(1E)-1-(2-oxoethylidene)-4-phenylbutyl]am HETNAM 2 P3Q ino}-L-tyrosine FORMUL P3Q C21 H24 N2 O5 RESIDUE P3S 28 CONECT O3A 2 PA HO3 CONECT PA 4 O3A O1A O2A NE CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT NE 2 PA SD CONECT SD 4 NE OE CE CG CONECT OE 1 SD CONECT CE 4 SD HEC1 HEC2 HEC3 CONECT CG 4 SD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA OT O CONECT OT 2 C HT CONECT O 1 C xxCONECT HO3 1 O3A xxCONECT HO2 1 O2A CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HEC3 1 CE CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HT 1 OT END HET P3S 28 HETNAM P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE FORMUL P3S C5 H13 N2 O6 P1 S1 RESIDUE P3T 43 CONECT OAE 1 PAU CONECT PAU 4 OAE OAF OAC OAP CONECT OAF 2 PAU HOAF CONECT OAC 2 PAU HOAC CONECT OAP 2 PAU CAM CONECT CAM 4 OAP CAS HAM1 HAM2 CONECT CAS 3 CAM CAH CAT CONECT CAH 3 CAS NAO HAH CONECT NAO 2 CAH CAQ CONECT CAQ 3 NAO CAA CAR CONECT CAA 4 CAQ HAA1 HAA2 HAA3 CONECT CAR 3 CAQ OAD CAT CONECT OAD 2 CAR HOAD CONECT CAT 3 CAS CAR CAG CONECT CAG 4 CAT NAN HAG1 HAG2 CONECT NAN 3 CAG CAL HNAN CONECT CAL 4 NAN CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAB HAI1 HAI2 CONECT NAB 3 CAI HAB1 HAB2 xxCONECT HOAF 1 OAF xxCONECT HOAC 1 OAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HNAN 1 NAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P3T 43 HETSYN P3T PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5 HETSYN 2 P3T -HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER HETNAM P3T (4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRI HETNAM 2 P3T DIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL P3T C12 H22 N3 O5 P1 RESIDUE P3Y 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N11 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 N11 H10 CONECT N11 3 C6 C10 H11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O1 2 C15 C1 CONECT C24 3 C3 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C24 C28 H29 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C41 C45 CONECT C41 4 N35 H411 H412 H413 CONECT C45 4 N35 H451 H452 H453 CONECT C1 4 O1 H11A H12 H13 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET P3Y 48 HETNAM P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N HETNAM 2 P3Y ,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE FORMUL P3Y C22 H20 N4 O2 RESIDUE P3Z 35 CONECT CAA 4 OAN HAA HAAA HAAB CONECT OAB 2 CAS HOAB CONECT CAC 3 CAE CAO HAC CONECT CAD 3 CAF CAO HAD CONECT CAE 3 CAC CAP HAE CONECT CAF 3 CAD CAP HAF CONECT CAG 3 NAL NAM HAG CONECT CAH 3 NAL CAQ HAH CONECT CAI 3 NAM CAQ HAI CONECT CAJ 4 CAK CAR HAJ HAJA CONECT CAK 4 CAJ CAR HAK HAKA CONECT NAL 2 CAG CAH CONECT NAM 2 CAG CAI CONECT OAN 2 CAA CAO CONECT CAO 3 CAC CAD OAN CONECT CAP 3 CAE CAF CAS CONECT CAQ 3 CAH CAI CAS CONECT CAR 4 CAJ CAK CAS HAR CONECT CAS 4 OAB CAP CAQ CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAR 1 CAR END HET P3Z 35 HETNAM P3Z (S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol FORMUL P3Z C15 H16 N2 O2 RESIDUE P40 61 CONECT C1 4 C2 N31 H31 H41 CONECT C2 4 C1 N3 H52 H62 CONECT C7 4 C8 O6 H17A H27 CONECT C8 4 C7 N3 H38 H48 CONECT C9 3 C10 C25 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C19 3 C15 O24 N32 CONECT C20 4 C21 C22 N32 H20 CONECT C21 4 C20 C22 H221 H321 CONECT C22 4 C20 C21 H422 H522 CONECT N29 2 C30 C28 CONECT C30 3 N29 C25 H30 CONECT N3 3 C2 C8 C4 CONECT C4 4 N3 C5 H74 H84 CONECT C5 4 C4 O6 H95 H05 CONECT O6 2 C7 C5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C23 CONECT C23 4 C18 H623 H723 H823 CONECT O24 1 C19 CONECT C25 3 C9 C30 C26 CONECT C26 3 C12 C25 N27 CONECT N27 2 C26 C28 CONECT C28 3 N29 N27 N31 CONECT N31 3 C1 C28 HN31 CONECT N32 3 C19 C20 HN32 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H30 1 C30 CONECT HN31 1 N31 CONECT HN32 1 N32 CONECT H31 1 C1 CONECT H41 1 C1 CONECT H52 1 C2 CONECT H62 1 C2 CONECT H74 1 C4 CONECT H84 1 C4 CONECT H95 1 C5 CONECT H05 1 C5 CONECT H17A 1 C7 CONECT H27 1 C7 CONECT H38 1 C8 CONECT H48 1 C8 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H422 1 C22 CONECT H522 1 C22 CONECT H623 1 C23 CONECT H723 1 C23 CONECT H823 1 C23 END HET P40 61 HETSYN P40 N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)am HETSYN 2 P40 ino)-6-quinazolinyl)benzamide HETNAM P40 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)ami HETNAM 2 P40 no]quinazolin-6-yl}benzamide FORMUL P40 C25 H29 N5 O2 RESIDUE P41 41 CONECT C13 3 C11 C7 S25 CONECT C18 4 C19 H18 H18A H18B CONECT C17 4 C19 H17 H17A H17B CONECT C16 3 N21 N22 S25 CONECT C15 3 C9 C14 O23 CONECT C19 4 C18 C17 N22 H19 CONECT C11 3 C13 C5 N21 CONECT C12 3 C6 C10 F24 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C10 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C11 C4 H5 CONECT C6 3 C12 C2 H6 CONECT C7 3 C13 C9 H7 CONECT C8 3 N20 O23 H8 CONECT C9 3 C15 C4 C7 CONECT C10 3 C12 C3 C14 CONECT C14 3 C15 C10 N20 CONECT N20 2 C8 C14 CONECT N21 2 C16 C11 CONECT N22 3 C16 C19 HN22 CONECT O23 2 C15 C8 CONECT F24 1 C12 CONECT S25 2 C13 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN22 1 N22 END HET P41 41 HETNAM P41 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl HETNAM 2 P41 )-1,3-benzothiazol-2-amine FORMUL P41 C19 H16 F1 N3 O1 S1 RESIDUE P42 140 CONECT C4 4 C5 OBN H4 H4A CONECT C5 4 C4 H5 H5A N CONECT C6 4 H6 H6A H6B N CONECT C7 4 H7 H7A H7B N CONECT C8 4 H8 H8A H8B N CONECT CBX 4 CBV HBX HBXA H77 CONECT CBV 4 CBX CBS HBV H78 CONECT CBS 4 CBV CBH HBS HBSA CONECT CBH 4 CBS CAQ HBH HBHA CONECT CAQ 4 CBH CAP HAQ HAQA CONECT CAP 4 CAQ CAO HAP HAPA CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 4 CAO CAM HAN HANA CONECT CAM 4 CAN CAL HAM H79 CONECT CAL 4 CAM CAK HAL H80 CONECT CAK 4 CAL CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH H81 CONECT CAG 4 CAH CAF HAG H82 CONECT CAF 4 CAG CAE HAF HAFA CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE OAA OAC HAD CONECT OAA 2 CAD HOAA CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CBE HAB HABA CONECT CBE 4 CAB CBK OBD HBE CONECT CBK 4 CBE OBL HBK HBKA CONECT OBL 2 CBK PBM CONECT PBM 4 OBL OBF OBU OBN CONECT OBF 1 PBM CONECT OBU 1 PBM CONECT OBN 2 C4 PBM CONECT OBD 2 CBE CBC CONECT CBC 4 OBD OBJ CBB HBC CONECT OBJ 2 CBC HOBJ CONECT CBB 4 CBC CBA HBB HBBA CONECT CBA 4 CBB CAZ HBA H83 CONECT CAZ 4 CBA CAY HAZ H84 CONECT CAY 4 CAZ CAX HAY HAYA CONECT CAX 4 CAY CAW HAX HAXA CONECT CAW 4 CAX CAV HAW HAWA CONECT CAV 4 CAW CAU HAV HAVA CONECT CAU 4 CAV CAT HAU HAUA CONECT CAT 4 CAU CAS HAT HATA CONECT CAS 4 CAT CAR HAS H85 CONECT CAR 4 CAS CBI HAR H86 CONECT CBI 4 CAR CBT HBI HBIA CONECT CBT 4 CBI CBW HBT HBTA CONECT CBW 4 CBT CBY HBW H87 CONECT CBY 4 CBW HBY HBYA H88 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HBE 1 CBE CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBC 1 CBC CONECT HOBJ 1 OBJ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBW 1 CBW CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT N 4 C5 C6 C7 C8 CONECT H77 1 CBX CONECT H78 1 CBV CONECT H79 1 CAM CONECT H80 1 CAL CONECT H81 1 CAH CONECT H82 1 CAG CONECT H83 1 CBA CONECT H84 1 CAZ CONECT H85 1 CAS CONECT H86 1 CAR CONECT H87 1 CBW CONECT H88 1 CBY END HET P42 140 HETSYN P42 1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine HETNAM P42 (2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydrox HETNAM 2 P42 yoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phospha HETNAM 3 P42 te FORMUL P42 C42 H88 N1 O8 P1 RESIDUE P43 53 CONECT C1 2 C20 C23 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 4 C6 N9 H81C H82C CONECT N9 3 C8 H91N H92N CONECT C10 4 C4 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 N13 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 O19 C22 CONECT O19 2 C18 C20 CONECT C20 3 C1 O19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT C23 2 C1 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 F30 CONECT F30 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET P43 53 HETNAM P43 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbony HETNAM 2 P43 l)piperidin-4-yl]phenyl}methanamine FORMUL P43 C25 H23 F1 N2 O2 RESIDUE P44 47 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 END HET P44 47 HETNAM P44 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A HETNAM 2 P44 ][1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P44 C19 H21 N7 RESIDUE P45 41 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT CL27 1 C22 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET P45 41 HETNAM P45 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][ HETNAM 2 P45 1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P45 C19 H14 Cl1 N7 RESIDUE P47 35 CONECT OAA 2 CAP HOAA CONECT CAP 3 OAA OAB CAD CONECT OAB 1 CAP CONECT CAD 3 CAP CAQ HAD CONECT CAQ 3 CAD CAT CAN CONECT CAT 3 CAQ CAK CAJ CONECT CAK 3 CAT CAG HAK CONECT CAG 3 CAK CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT CAJ 3 CAT CAF HAJ CONECT CAN 4 CAQ CAO HAN HANA CONECT CAO 4 CAN CAS HAO HAOA CONECT CAS 3 CAO CAL CAM CONECT CAL 3 CAS CAH HAL CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAR HAI CONECT CAR 3 CAI CLAC CAH CONECT CLAC 1 CAR CONECT CAH 3 CAL CAR HAH CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH END HET P47 35 HETNAM P47 (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid FORMUL P47 C17 H15 Cl1 O2 RESIDUE P48 66 CONECT O1 1 C2 CONECT C2 3 O1 N3 C5 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 H41C H42C H43C CONECT C5 3 C2 N6 C10 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C9 CONECT C8 4 N7 H81C H82C H83C CONECT C9 3 N7 C10 C11 CONECT C10 3 C5 C9 C14 CONECT C11 3 C9 C12 N17 CONECT C12 3 C11 C13 C20 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT N17 2 C11 C18 CONECT C18 3 N17 N19 N21 CONECT N19 2 C18 C20 CONECT C20 3 C12 N19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C33 CONECT C32 4 N31 H321 H322 H323 CONECT C33 4 N31 C34 H331 H332 CONECT C34 4 N28 C33 H341 H342 CONECT H3 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H20 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET P48 66 HETNAM P48 N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENY HETNAM 2 P48 L]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CA HETNAM 3 P48 RBOXAMIDE FORMUL P48 C25 H32 N8 O1 RESIDUE P49 39 CONECT C1 3 N2 C5 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N15 CONECT N4 2 C3 C6 CONECT C5 3 C1 C6 C8 CONECT C6 3 N4 C5 C10 CONECT C7 4 C8 C9 H71C H72C CONECT C8 4 C5 C7 H81C H82C CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C14 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C22 CONECT C14 4 N11 H141 H142 H143 CONECT N15 3 C3 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C13 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT H1 1 C1 CONECT H15 1 N15 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 O23 END HET P49 39 HETNAM P49 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h] HETNAM 2 P49 quinazoline-3-carboxylic acid FORMUL P49 C17 H15 N5 O2 RESIDUE P4A 38 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 C8 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C8 4 C5 H8 H8A H8B CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 H24 CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 HO29 CONECT O30 2 C21 HO30 CONECT O33 2 C14 C34 CONECT C34 4 O33 H34 H34A H34B CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO29 1 O29 CONECT HO30 1 O30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET P4A 38 HETSYN P4A 3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h HETSYN 2 P4A -pyrazole HETNAM P4A 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene HETNAM 2 P4A -1,3-diol FORMUL P4A C17 H16 N2 O3 RESIDUE P4C 50 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21A H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 END HET P4C 50 HETSYN P4C POLYETHYLENE 400 HETNAM P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL FORMUL P4C C14 H28 O8 RESIDUE P4D 40 CONECT C1 4 C2 CG H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O81 O82 CONECT CG 3 C1 CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HOH 1 OH xxCONECT HO31 1 O31 CONECT HO61 1 O61 CONECT HO82 1 O82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET P4D 40 HETSYN P4D L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE HETNAM P4D (2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hy HETNAM 2 P4D droxy)phosphoryl]methyl}butanedioic acid FORMUL P4D C13 H18 N1 O7 P1 RESIDUE P4E 27 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C04 C08 H107 CONECT C08 3 C07 C09 H108 CONECT C09 4 C08 C10 H109 H209 CONECT C10 4 C09 C11 N32 H10 CONECT C11 3 C10 O12 OXT CONECT O12 1 C11 CONECT N32 3 C10 HN32 H2 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H109 1 C09 CONECT H209 1 C09 CONECT H10 1 C10 CONECT HN32 1 N32 CONECT H107 1 C07 CONECT H108 1 C08 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT CONECT H2 1 N32 END HET P4E 27 HETNAM P4E (2S,4E)-2-amino-5-phenylpent-4-enoic acid FORMUL P4E C11 H13 N1 O2 RESIDUE P4F 23 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 OD2 CONECT FAA 1 CD1 CONECT OAB 2 PAI HOAB CONECT PAI 4 OAB OAJ OAO CD1 CONECT OAJ 2 PAI HOAJ CONECT FAN 1 CD1 CONECT OAO 1 PAI CONECT CD1 4 CG FAA PAI FAN CONECT OD2 1 CG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB xxCONECT HOAB 1 OAB xxCONECT HOAJ 1 OAJ CONECT HOXT 1 OXT END HET P4F 23 HETNAM P4F 5,5-difluoro-4-oxo-5-phosphono-D-norvaline FORMUL P4F C5 H8 F2 N1 O6 P1 RESIDUE P4G 29 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 O4 H71 H72 CONECT O4 2 C7 C6 CONECT C6 4 O4 C5 H61 H62 CONECT C5 4 C6 O3 H51 H52 CONECT O3 2 C5 C4 CONECT C4 4 O3 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C2 CONECT C2 4 O2 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET P4G 29 HETNAM P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE FORMUL P4G C8 H18 O3 RESIDUE P4L 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAG CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB NAI HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 4 CAG SAL HAF HAFA CONECT CAG 4 C4 CAF HAG HAGA CONECT CAH 4 C5 SAL HAH HAHA CONECT NAI 2 CAD CAN CONECT SAL 2 CAF CAH CONECT CAN 3 C2 CAE NAI CONECT HO6 1 O6 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET P4L 28 HETNAM P4L 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidi HETNAM 2 P4L n-4-ol FORMUL P4L C12 H11 N3 O1 S1 RESIDUE P4O 42 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 N16 CONECT N16 2 C21 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C19 C17 C14 CONECT C14 3 C18 C13 N15 CONECT C13 3 C14 C12 H13 CONECT N15 2 C14 C10 CONECT C10 3 N15 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C2 CONECT C2 3 C12 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C6 3 C4 O26 N7 CONECT O26 1 C6 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 C5 H9C1 H9C2 CONECT C5 3 C4 C9 N1 CONECT N1 3 C2 C5 H1 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 END HET P4O 42 HETNAM P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-P HETNAM 2 P4O YRROLO[3,2-C]PYRIDIN-4-ONE FORMUL P4O C21 H16 N4 O1 RESIDUE P4P 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET P4P 45 HETNAM P4P TETRAPHENYLPHOSPHONIUM FORMUL P4P C24 H20 P1 1+ RESIDUE P4T 28 CONECT N7 2 C8 C5 CONECT C8 3 N7 N9 S4 CONECT N9 3 C8 C10 H9 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 S4 CONECT C3 3 C4 C2 O8 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C10 3 N9 C16 C12 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C13 H12 CONECT S4 2 C8 C4 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT O8 1 C3 CONECT H9 1 N9 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET P4T 28 HETSYN P4T 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone HETNAM P4T 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE FORMUL P4T C12 H12 N2 O1 S1 RESIDUE P4Y 42 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 H06 CONECT N07 3 C04 C08 HN07 CONECT C08 3 N07 C09 C10 CONECT C09 3 C05 C08 C11 CONECT C10 3 C08 C13 C17 CONECT C11 4 C09 C12 H11 H11A CONECT C12 3 C11 N18 N22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C10 C16 H17 CONECT N18 2 C12 C19 CONECT C19 3 N18 C20 C23 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 N22 O25 CONECT N22 2 C12 C21 CONECT C23 3 C19 O26 O27 CONECT O24 2 C20 H141 CONECT O25 2 C21 H151 CONECT O26 1 C23 CONECT O27 2 C23 HO27 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO27 1 O27 CONECT HN07 1 N07 CONECT H141 1 O24 CONECT H151 1 O25 END HET P4Y 42 HETNAM P4Y 5,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimid HETNAM 2 P4Y ine-4-carboxylic acid FORMUL P4Y C20 H15 N3 O4 RESIDUE P51 61 CONECT C01 3 C04 C02 C3 CONECT C04 2 C01 C05 CONECT C05 2 C04 C06 CONECT C06 4 C05 O H061 H062 CONECT O 2 C06 C07 CONECT C07 3 O C08 C CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT I2 1 C4 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C17 H09 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C H18 CONECT C 3 C07 C18 H CONECT H02 1 C02 CONECT H3 1 C3 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H08 1 C08 CONECT H 1 C CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H09 1 C09 CONECT H17 1 C17 CONECT H18 1 C18 END HET P51 61 HETNAM P51 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3- HETNAM 2 P51 phenoxyprop-1-yn-1-yl)phenol FORMUL P51 C25 H31 I1 N2 O2 RESIDUE P52 73 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT C1 4 C2 C8 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT N1 3 C9 H8 H9 CONECT C7 3 C2 C6 H11 CONECT C8 4 C1 C9 H12 H13 CONECT O3 1 C10 CONECT C9 4 N1 C8 P1 H14 CONECT C10 3 O3 C12 N2 CONECT C11 4 C12 P1 H15 H16 CONECT C12 4 C10 C11 C13 H17 CONECT N2 3 C10 C17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 C16 H21 CONECT C15 4 C14 H22 H23 H24 CONECT C16 4 C14 H25 H26 H27 CONECT C17 4 N2 C18 C19 H28 CONECT N3 3 C21 C23 H29 CONECT P1 4 O1 O2 C9 C11 CONECT C18 3 C17 O4 N4 CONECT C19 4 C17 C20 H30 H31 CONECT C20 3 C19 C21 C22 CONECT C21 3 N3 C20 H32 CONECT C22 3 C20 C23 C24 CONECT C23 3 N3 C22 C25 CONECT C24 3 C22 C26 H33 CONECT C25 3 C23 C27 H34 CONECT C26 3 C24 C27 H35 CONECT C27 3 C25 C26 H36 CONECT O4 1 C18 CONECT N4 3 C18 H37 H38 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N1 CONECT H9 1 N1 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 N2 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C17 CONECT H29 1 N3 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C21 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 N4 CONECT H38 1 N4 END HET P52 73 HETNAM P52 Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy) HETNAM 2 P52 phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide FORMUL P52 C27 H37 N4 O4 P1 RESIDUE P53 43 CONECT P 4 O6 O1P O2P O3P CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 C8 H6 CONECT O6 2 P C38 CONECT C8 3 C6 C10 O17 CONECT C10 3 C1 C8 C13 CONECT C13 4 C10 O15 H13 H18 CONECT O15 2 C13 H191 CONECT O17 2 C8 C19 CONECT C19 4 O17 C21 O29 H19 CONECT O1P 2 P HO1P CONECT C21 4 C19 C23 O32 H21 CONECT C23 4 C21 C25 O34 H23 CONECT C25 4 C23 C27 O36 H25 CONECT C27 4 C25 O29 C38 H27 CONECT O29 2 C19 C27 CONECT O2P 2 P HO2P CONECT O32 2 C21 HO32 CONECT O34 2 C23 HO34 CONECT O36 2 C25 HO36 CONECT C38 4 O6 C27 H38 H38A CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H19 1 C19 xxCONECT HO1P 1 O1P CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 xxCONECT HO2P 1 O2P CONECT HO32 1 O32 CONECT HO34 1 O34 CONECT HO36 1 O36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H18 1 C13 CONECT H191 1 O15 END HET P53 43 HETSYN P53 Salicin-6-phosphate HETNAM P53 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyran HETNAM 2 P53 oside FORMUL P53 C13 H19 O10 P1 RESIDUE P54 43 CONECT C1 3 C2 C3 N7 CONECT C2 3 C1 N4 N9 CONECT C3 3 C1 N5 N11 CONECT N4 3 C2 C6 C12 CONECT N5 2 C3 C6 CONECT C6 3 N4 N5 H6 CONECT N7 2 C1 C8 CONECT C8 3 N7 N9 S10 CONECT N9 2 C2 C8 CONECT S10 2 C8 C17 CONECT N11 3 C3 HN11 HN1A CONECT C12 4 N4 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 2 C14 C16 CONECT C16 2 C15 H16 CONECT C17 3 S10 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C22 C24 CONECT C21 3 C17 C22 C23 CONECT C22 3 C20 C21 H22 CONECT C23 4 C21 H23 H23A H23B CONECT C24 4 C20 H24 H24A H24B CONECT H6 1 C6 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET P54 43 HETNAM P54 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-pu HETNAM 2 P54 rin-6-amine FORMUL P54 C18 H19 N5 S1 RESIDUE P55 46 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 C22 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET P55 46 HETNAM P55 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A HETNAM 2 P55 ][1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P55 C18 H20 N8 RESIDUE P58 23 CONECT CAA 4 NAL HAA HAAA HAAB CONECT SAB 2 CAJ HSAB CONECT SAC 1 CAJ CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAK HAH CONECT CAI 4 CAK NAL HAI HAIA CONECT CAJ 3 SAB SAC NAL CONECT CAK 3 CAG CAH CAI CONECT NAL 3 CAA CAI CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HSAB 1 SAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI END HET P58 23 HETNAM P58 benzyl(methyl)carbamodithioic acid FORMUL P58 C9 H11 N1 S2 RESIDUE P5A 51 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT C 3 O CA N3S CONECT O 1 C CONECT N 3 CD CA HT1 CONECT CD 4 CG N HD1 HD2 CONECT CA 4 CB C N HA CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H1'1 H1'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HT1 1 N CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT H3S 1 N3S CONECT H1'1 1 C5' CONECT H1'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET P5A 51 HETNAM P5A '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE FORMUL P5A C15 H21 N7 O7 S1 RESIDUE P5B 72 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C2 H191 H192 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H211 H212 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C12 H11A H12 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 3 C26 HN21 HN22 CONECT C10 3 C7 C6 H10 CONECT C7 3 C10 C3 H7 CONECT C3 3 C7 C4 N7 CONECT C4 3 C3 C11 C12 CONECT C11 3 C4 C6 H11 CONECT C6 3 C10 C11 H6 CONECT N7 3 C3 C13 HN7 CONECT C13 3 N7 C12 H13 CONECT C12 3 C1 C4 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H13 1 C13 END HET P5B 72 HETSYN P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMI HETSYN 2 P5B NO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZY HETSYN 3 P5B LAMIDE) HETNAM P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL HETNAM 2 P5B ]BENZYL}GLUTAMAMIDE FORMUL P5B C26 H33 N7 O5 S1 RESIDUE P5C 49 CONECT C2 3 N1 N5 N7 CONECT C3 3 C4 N5 H3 CONECT N1 2 C2 C6 CONECT C4 3 C3 C6 C8 CONECT C6 3 N1 C4 N11 CONECT C8 3 C4 O10 N9 CONECT C12 3 C13 C17 N11 CONECT C13 3 C12 C16 H13 CONECT C14 3 C15 C16 H14 CONECT C15 3 C14 C17 C18 CONECT C16 3 C13 C14 H16 CONECT C17 3 C12 C15 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O10 1 C8 CONECT N9 3 C8 HN9 HN9A CONECT N11 3 C6 C12 HN11 CONECT N5 2 C2 C3 CONECT N7 3 C2 C19 HN7 CONECT C19 4 N7 C24 C20 H19 CONECT C24 4 C19 N25 C23 H24 CONECT N25 3 C24 HN25 HN2A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C19 C21 H20 H20A CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT HN11 1 N11 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 END HET P5C 49 HETNAM P5C 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl HETNAM 2 P5C )amino]pyrimidine-5-carboxamide FORMUL P5C C18 H24 N6 O1 RESIDUE P5D 39 CONECT C1 4 C2 CG H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O81 O82 CONECT CG 3 C1 CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HZ 1 CZ xxCONECT HO31 1 O31 CONECT HO61 1 O61 CONECT HO82 1 O82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET P5D 39 HETSYN P5D L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE HETNAM P5D (2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosp HETNAM 2 P5D horyl]methyl}butanedioic acid FORMUL P5D C13 H18 N1 O6 P1 RESIDUE P5K 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 S4 N10 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C6 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT N10 3 C3 C14 HN10 CONECT C11 3 C2 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C23 C24 CONECT C14 3 N10 N15 O16 CONECT N15 3 C14 C17 HN15 CONECT O16 1 C14 CONECT C17 3 N15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 3 C17 C21 C28 CONECT C23 4 N13 C29 H23 H23A CONECT C24 4 N13 C30 H24 H24A CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C22 C27 H28 CONECT C29 4 C23 S31 H29 H29A CONECT C30 4 C24 S31 H30 H30A CONECT S31 4 C29 C30 O32 O33 CONECT O32 1 S31 CONECT O33 1 S31 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET P5K 60 HETNAM P5K 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbo HETNAM 2 P5K nyl]thiophen-2-yl}-3-naphthalen-1-ylurea FORMUL P5K C24 H27 N3 O4 S2 RESIDUE P5P 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET P5P 35 HETNAM P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL P5P C10 H13 N4 O7 P1 RESIDUE P5S 136 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 4 C2 O19 H1 H1A CONECT C2 4 C1 C3 O37 H2 CONECT C3 4 C2 O16 H3 H3A CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P12 CONECT P12 4 OG O13 O15 O16 CONECT O13 1 P12 CONECT O15 2 P12 HO15 CONECT O16 2 C3 P12 CONECT C17 3 O18 O19 C20 CONECT O18 1 C17 CONECT O19 2 C1 C17 CONECT C20 4 C17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT O37 2 C2 C38 CONECT C38 3 O37 C39 O47 CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C48 H46 H46A CONECT O47 1 C38 CONECT C48 4 C46 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 H56 H56A H56B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB xxCONECT HO15 1 O15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT HXT 1 OXT END HET P5S 136 HETSYN P5S phosphatidyl serine HETNAM P5S O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydro HETNAM 2 P5S xy)phosphoryl]-L-serine FORMUL P5S C42 H82 N1 O10 P1 RESIDUE P61 47 CONECT C 3 O CA OXT CONECT F 1 CE1 CONECT N 2 CA C4A CONECT O 2 C HO CONECT P 4 O1P O2P O3P O4P CONECT N1 3 C2 C6 HN CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H2AB CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT C4A 3 N C4 H4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 F CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 1 C CONECT HO 1 O CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HN 1 N1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH xxCONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A xxCONECT HO3P 1 O3P CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET P61 47 HETNAM P61 (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2- HETNAM 2 P61 methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}me HETNAM 3 P61 thyl]imino}propanoic acid FORMUL P61 C17 H18 F1 N2 O8 P1 RESIDUE P63 45 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 H301 H302 H303 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET P63 45 HETNAM P63 N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIA HETNAM 2 P63 ZIN-2-YLAMINO)PHENYL)ACETAMIDE FORMUL P63 C20 H16 N8 O1 RESIDUE P65 38 CONECT NH2 3 C5 H1 H2 CONECT C5 3 NH2 N4 C6 CONECT N4 2 C5 C3 CONECT C3 3 N4 NH1 N2 CONECT NH1 3 C3 H3 H4 CONECT N2 2 C3 C1 CONECT C6 3 C5 C1 O7 CONECT C1 3 N2 C6 CM1 CONECT CM1 4 C1 H5 H6 H7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H9 CONECT C9 4 C8 C10 H10 H11 CONECT C10 4 C9 O11 H12 H13 CONECT O11 2 C10 C12 CONECT C12 3 O11 C17 C13 CONECT C17 3 C12 C16 H14 CONECT C16 3 C17 CL3 C15 CONECT CL3 1 C16 CONECT C15 3 C16 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C13 H15 CONECT C13 3 C12 C14 CL1 CONECT CL1 1 C13 CONECT H1 1 NH2 CONECT H2 1 NH2 CONECT H3 1 NH1 CONECT H4 1 NH1 CONECT H5 1 CM1 CONECT H6 1 CM1 CONECT H7 1 CM1 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C17 CONECT H15 1 C14 END HET P65 38 HETNAM P65 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propy HETNAM 2 P65 loxy]pyrimidine FORMUL P65 C14 H15 Cl3 N4 O2 RESIDUE P66 46 CONECT N1 2 C7 N6 CONECT N3 3 C4 C1 N2 CONECT C4 3 N3 C5 C6 CONECT C5 3 C4 C8 F1 CONECT C6 3 C4 C10 F2 CONECT C7 3 N1 N4 C2 CONECT C8 3 C5 C9 H8 CONECT C10 3 C6 C9 H10 CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 CL1 C12 CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 C19 H21 H21A CONECT C19 4 C20 C21 N5 H19 CONECT N5 3 C19 C18 HN5 CONECT C18 3 N5 O1 C14 CONECT O1 1 C18 CONECT C14 3 C13 C15 C18 CONECT C16 3 C15 C17 H16 CONECT CL1 1 C17 CONECT C12 3 C13 C17 N4 CONECT N4 3 C7 C12 HN4 CONECT N6 2 N1 C11 CONECT C11 3 N6 C1 H11 CONECT C1 3 N3 C11 C2 CONECT C2 3 C7 C1 C3 CONECT C3 3 C2 N2 H3 CONECT N2 2 N3 C3 CONECT F1 1 C5 CONECT C9 3 C8 C10 H9 CONECT F2 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H9 1 C9 END HET P66 46 HETNAM P66 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-py HETNAM 2 P66 razolo[3,4-d]pyridazin-4-yl]amino}benzamide FORMUL P66 C21 H15 Cl1 F2 N6 O1 RESIDUE P6C 28 CONECT N17 3 C16 H171 H172 CONECT C16 3 N17 N15 N7 CONECT N15 2 C16 C14 CONECT C14 3 N15 C9 N13 CONECT C9 3 C14 N10 C8 CONECT N10 2 C9 C11 CONECT C8 3 C9 N7 C5 CONECT N7 2 C16 C8 CONECT C5 4 C8 C6 C4 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 H41 H42 H43 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 N10 C12 C1 CONECT C1 3 C11 O2 O3 CONECT O2 2 C1 H2 CONECT O3 1 C1 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H12 1 C12 CONECT H2 1 O2 END HET P6C 28 HETNAM P6C 2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID FORMUL P6C C10 H11 N5 O2 RESIDUE P6F 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H1 H1A CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O6P 2 P2 HO6P xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO5P 1 O5P xxCONECT HO6P 1 O6P END HET P6F 34 HETNAM P6F 1,6-di-O-phosphono-D-fructose FORMUL P6F C6 H14 O12 P2 RESIDUE P6G 45 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 H19 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 END HET P6G 45 HETSYN P6G POLYETHYLENE GLYCOL PEG400 HETNAM P6G HEXAETHYLENE GLYCOL FORMUL P6G C12 H26 O7 RESIDUE P6L 126 CONECT C1 4 C2 O12 H11 H12 CONECT C2 4 C1 O3 C50 H2 CONECT O3 2 C2 HO3 CONECT O4 2 C5 C14 CONECT C5 4 O4 C6 C7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C7 4 C5 O9 H71 H72 CONECT O8 2 C6 C16 CONECT O9 2 C7 P11 CONECT O10 1 P11 CONECT P11 4 O9 O10 O12 O13 CONECT O12 2 C1 P11 CONECT O13 2 P11 H13 CONECT C14 3 O4 O15 C18 CONECT O15 1 C14 CONECT C16 3 O8 O17 C27 CONECT O17 1 C16 CONECT C18 4 C14 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C37 H261 H262 CONECT C27 4 C16 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C38 H361 H362 CONECT C37 4 C26 C45 H371 H372 CONECT C38 4 C36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C37 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C2 O51 H501 H502 CONECT O51 2 C50 H51 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H13 1 O13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H51 1 O51 END HET P6L 126 HETNAM P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 P6L ORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADE HETNAM 3 P6L C-8-ENOATE FORMUL P6L C40 H75 O10 P1 RESIDUE P6P 29 CONECT P 4 O6 O1P O2P O3P CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET P6P 29 HETSYN P6P alpha fructose-6-phosphate HETNAM P6P 6-O-phosphono-alpha-D-fructofuranose FORMUL P6P C6 H13 O9 P1 RESIDUE P6T 34 CONECT O1 2 C1 P1 CONECT C1 4 O1 C2 H1 H1A CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O63 2 P6 HO63 CONECT P6 4 O63 O61 O62 O6 CONECT O61 2 P6 HO61 CONECT O62 1 P6 CONECT O6 2 C6 P6 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 1 C2 CONECT P1 4 O1 O13 O11 O12 CONECT O13 1 P1 CONECT O11 2 P1 HO11 CONECT O12 2 P1 HO12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO63 1 O63 xxCONECT HO61 1 O61 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO3 1 O3 xxCONECT HO11 1 O11 xxCONECT HO12 1 O12 END HET P6T 34 HETNAM P6T 1,6-di-O-phosphono-D-tagatose FORMUL P6T C6 H14 O12 P2 RESIDUE P74 67 CONECT C01 3 C04 C02 C3 CONECT C04 2 C01 C05 CONECT C05 2 C04 C06 CONECT C06 4 C05 N H061 H062 CONECT N 3 C06 C07 H CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT I2 1 C4 CONECT C07 3 N O01 O CONECT O01 2 C07 C08 CONECT C08 4 O01 C09 C17 C CONECT C09 4 C08 H091 H092 H093 CONECT C17 4 C08 H171 H172 H173 CONECT C 4 C08 HC1 HC2 HC3 CONECT O 1 C07 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H 1 N CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET P74 67 HETNAM P74 TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHY HETNAM 2 P74 L}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE FORMUL P74 C24 H36 I1 N3 O3 RESIDUE P76 58 CONECT N1 3 C2 C7 HN1 CONECT C2 4 N1 C3 C29 H2 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 O6 HN5 CONECT O6 2 N5 HO6 CONECT C7 3 N1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C14 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N9 C13 H14 H14A CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 2 C18 C22 CONECT C22 2 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C2 C30 O31 H29 CONECT C30 4 C29 H30 H30A H30B CONECT O31 2 C29 HO31 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HO31 1 O31 END HET P76 58 HETNAM P76 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-( HETNAM 2 P76 phenylethynyl)phenyl]piperidine-1-carboxamide FORMUL P76 C24 H27 N3 O4 RESIDUE P77 49 CONECT S 2 C4 C7 CONECT CL 1 C1 CONECT C1 3 CL C2 C6 CONECT N1 3 C5 C12 C13 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C16 C19 CONECT C3 3 C2 C4 H3 CONECT N3 3 C17 C18 C20 CONECT C4 3 S C3 C5 CONECT C5 3 N1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C7 C11 CONECT C13 4 N1 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N2 C14 H15 H15A CONECT C16 4 N2 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT C18 4 N3 C19 H18 H18A CONECT C19 4 N2 C18 H19 H19A CONECT C20 4 N3 H20 H20A H20B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET P77 49 HETNAM P77 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phen HETNAM 2 P77 othiazine FORMUL P77 C20 H24 Cl1 N3 S1 RESIDUE P78 60 CONECT C1 3 S2 C5 C6 CONECT O1 1 S1 CONECT S1 4 O1 C28 C31 O33 CONECT C2 3 C14 C20 H2 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N12 CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 H5 CONECT C6 4 C1 C7 C8 C9 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C10 3 C4 O11 N26 CONECT C11 3 C12 C19 H11 CONECT O11 1 C10 CONECT C12 3 C11 C14 H12 CONECT N12 3 C3 C13 HN12 CONECT C13 3 N12 O14 N15 CONECT C14 3 C2 C12 H14 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C18 C20 CONECT C20 3 C2 C19 C21 CONECT C21 3 C16 C20 H21 CONECT N26 3 C10 C27 C32 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 S1 C27 H28 H28A CONECT C31 4 S1 C32 H31 H31A CONECT C32 4 N26 C31 H32 H32A CONECT O33 1 S1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET P78 60 HETNAM P78 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbo HETNAM 2 P78 nyl]thiophen-2-yl}-3-naphthalen-2-ylurea FORMUL P78 C24 H27 N3 O4 S2 RESIDUE P79 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N4 C5 CONECT N3 3 N4 C6 C7 CONECT N4 2 C2 N3 CONECT C5 4 C2 C21 C22 C23 CONECT C6 3 C1 N3 N20 CONECT C7 4 N3 C8 H7 H7A CONECT C8 3 C7 N9 O10 CONECT N9 3 C8 C28 C32 CONECT O10 1 C8 CONECT C11 3 N12 O13 N20 CONECT N12 3 C11 C14 HN12 CONECT O13 1 C11 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 C27 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C11 HN20 CONECT C21 4 C5 H21 H21A H21B CONECT C22 4 C5 H22 H22A H22B CONECT C23 4 C5 H23 H23A H23B CONECT C24 3 C17 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C18 C26 H27 CONECT C28 4 N9 C29 H28 H28A CONECT C29 4 C28 S30 H29 H29A CONECT S30 4 C29 C31 O33 O34 CONECT C31 4 S30 C32 H31 H31A CONECT C32 4 N9 C31 H32 H32A CONECT O33 1 S30 CONECT O34 1 S30 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET P79 63 HETNAM P79 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2- HETNAM 2 P79 oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea FORMUL P79 C24 H29 N5 O4 S1 RESIDUE P7A 58 CONECT C1 3 O1 N2 N9 CONECT N1 3 C2 C20 C24 CONECT O1 1 C1 CONECT S1 2 C2 C13 CONECT C2 3 N1 S1 C10 CONECT N2 3 C1 C3 HN2 CONECT O2 1 S2 CONECT S2 4 O2 O3 C21 C23 CONECT C3 3 N2 C4 C8 CONECT O3 1 S2 CONECT C4 3 C3 C5 C31 CONECT C5 3 C4 C6 C34 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 3 C2 N9 C14 CONECT C13 3 S1 C14 C16 CONECT C14 3 C10 C13 H14 CONECT C16 4 C13 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 N1 C21 H20 H20A CONECT C21 4 S2 C20 H21 H21A CONECT C23 4 S2 C24 H23 H23A CONECT C24 4 N1 C23 H24 H24A CONECT C31 3 C4 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C5 C33 H34 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET P7A 58 HETNAM P7A 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thioph HETNAM 2 P7A en-3-yl]-3-naphthalen-1-ylurea FORMUL P7A C23 H27 N3 O3 S2 RESIDUE P7B 61 CONECT C1 3 S2 C5 C6 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N12 CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 H5 CONECT C6 4 C1 C7 C8 C9 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C10 3 C4 O11 N26 CONECT O11 1 C10 CONECT N12 3 C3 C13 HN12 CONECT C13 3 N12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 C25 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 H25 CONECT N26 3 C10 C27 C32 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 N29 H28 H28A CONECT N29 3 C28 C30 HN29 CONECT C30 3 N29 C31 O33 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N26 C31 H32 H32A CONECT O33 1 C30 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET P7B 61 HETNAM P7B 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]th HETNAM 2 P7B iophen-2-yl}-3-naphthalen-1-ylurea FORMUL P7B C25 H28 N4 O3 S1 RESIDUE P7C 69 CONECT CL1 1 C24 CONECT N2 3 C36 C37 C38 CONECT S2 2 C3 C11 CONECT CL2 1 C20 CONECT C3 3 S2 C4 N12 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C11 H5 CONECT C7 4 C14 H7 H7A H7B CONECT C8 4 C14 H8 H8A H8B CONECT C10 3 C4 O11 N26 CONECT C11 3 S2 C5 C14 CONECT O11 1 C10 CONECT N12 3 C3 C13 HN12 CONECT C13 3 N12 O14 N15 CONECT C14 4 C7 C8 C11 C22 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C24 CONECT C17 3 C16 C23 H17 CONECT C19 3 C20 C23 H19 CONECT C20 3 CL2 C19 C24 CONECT C22 4 C14 H22 H22A H22B CONECT C23 3 C17 C19 H23 CONECT C24 3 CL1 C16 C20 CONECT C25 4 N26 C28 H25 H25A CONECT C26 3 N29 C33 O33 CONECT N26 3 C10 C25 C34 CONECT C28 4 C25 N29 H28 H28A CONECT N29 3 C26 C28 C35 CONECT C33 4 C26 C34 H33 H33A CONECT O33 1 C26 CONECT C34 4 N26 C33 H34 H34A CONECT C35 4 N29 C36 H35 H35A CONECT C36 4 N2 C35 H36 H36A CONECT C37 4 N2 H37 H37A H37B CONECT C38 4 N2 H38 H38A H38B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET P7C 69 HETNAM P7C 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1, HETNAM 2 P7C 4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichloro HETNAM 3 P7C phenyl)urea FORMUL P7C C25 H33 Cl2 N5 O3 S1 RESIDUE P7I 15 CONECT NAA 3 CAE HNAA HNAB CONECT OAB 2 PAG HOAB CONECT OAC 2 PAG HOAC CONECT OAD 1 PAG CONECT CAE 4 NAA CAF HAE HAEA CONECT CAF 4 CAE PAG HAF HAFA CONECT PAG 4 OAB OAC OAD CAF CONECT HNAA 1 NAA CONECT HNAB 1 NAA xxCONECT HOAB 1 OAB xxCONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF END HET P7I 15 HETNAM P7I (2-aminoethyl)phosphonic acid FORMUL P7I C2 H8 N1 O3 P1 RESIDUE P7Y 19 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C1' H2 CONECT O2 1 N1 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' O2' C3' CONECT O2' 2 C2' HO2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET P7Y 19 HETSYN P7Y (E)-1-(2'-hydroxyphenyl)-2-nitroethene HETNAM P7Y 2-[(E)-2-nitroethenyl]phenol FORMUL P7Y C8 H7 N1 O3 RESIDUE P80 19 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C1' H2 CONECT O2 1 N1 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET P80 19 HETSYN P80 (E)-1-(3'-hydroxyphenyl)-2-nitroethene HETNAM P80 3-[(E)-2-nitroethenyl]phenol FORMUL P80 C8 H7 N1 O3 RESIDUE P81 19 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C1' H2 CONECT O2 1 N1 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET P81 19 HETSYN P81 (E)-1-(4'-hydroxyphenyl)-2-nitroethene HETNAM P81 4-[(E)-2-nitroethenyl]phenol FORMUL P81 C8 H7 N1 O3 RESIDUE P83 36 CONECT C1 3 C2 C9A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B C9A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 N9 CONECT N9 3 C8A C9A C91 CONECT C9A 3 C1 C4A N9 CONECT C91 4 N9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT C31 4 C3 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT C33 4 N32 H331 H332 H333 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H32 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET P83 36 HETNAM P83 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine FORMUL P83 C16 H18 N2 RESIDUE P84 39 CONECT C1 3 C2 C4 C8 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C6 I15 CONECT C4 4 C1 N5 H41C H42C CONECT N5 3 C4 C9 C14 CONECT C6 3 C3 C10 H6 CONECT C8 3 C1 C10 H8 CONECT C9 4 N5 H91C H92C H93C CONECT C10 3 C6 C8 I17 CONECT I15 1 C3 CONECT O16 2 C2 H16 CONECT I17 1 C10 CONECT C11 4 N6 C15 H111 H112 CONECT C12 4 C13 N6 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N5 C13 C15 H141 CONECT N6 3 C11 C12 C16 CONECT C15 4 C11 C14 H151 H152 CONECT C16 4 N6 H161 H162 H163 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H8 1 C8 CONECT H16 1 O16 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H141 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET P84 39 HETNAM P84 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMI HETNAM 2 P84 NO]METHYL]PHENOL FORMUL P84 C14 H20 I2 N2 O1 RESIDUE P86 45 CONECT C01 3 C02 C3 I1 CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT I1 1 C01 CONECT I2 1 C4 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET P86 45 HETNAM P86 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPH HETNAM 2 P86 ENOL FORMUL P86 C16 H24 I2 N2 O1 RESIDUE P88 65 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 O1 C5 CONECT O1 2 N1 C4 CONECT C2 4 C1 C3 C4 H2 CONECT N2 2 C19 C20 CONECT O2 2 C7 C8 CONECT C3 4 C2 H3 H3A H3B CONECT O3 1 C23 CONECT C4 3 O1 C2 C6 CONECT O4 2 C23 HO4 CONECT C5 3 N1 C6 C24 CONECT C6 3 C4 C5 C7 CONECT C7 4 O2 C6 H7 H7A CONECT C8 3 O2 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 N2 C18 C23 CONECT C20 3 N2 C21 H20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C14 C21 H22 CONECT C23 3 O3 O4 C19 CONECT C24 3 C5 C25 C29 CONECT C25 3 C24 C26 CL1 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 CL2 CONECT CL1 4 C25 HL1 HL1A HL1B CONECT CL2 4 C29 HL2 HL2A HL2B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 CONECT HL2 1 CL2 CONECT HL2A 1 CL2 CONECT HL2B 1 CL2 END HET P88 65 HETNAM P88 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol HETNAM 2 P88 -4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid FORMUL P88 C31 H28 N2 O4 RESIDUE P89 61 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 3 CAK OAC CA CONECT OAC 1 CAL CONECT CA 4 CAL N4A HA1C HA2C CONECT N4A 2 CA C4A CONECT C4A 3 N4A C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP1 2 P HP1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT H4A 1 C4A CONECT H3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP1 1 OP1 xxCONECT HP3 1 OP3 CONECT HP5 1 P END HET P89 61 HETNAM P89 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^- HETNAM 2 P89 PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UN HETNAM 3 P89 DECAN-2-ONE FORMUL P89 C19 H33 N2 O6 P1 RESIDUE P8D 29 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O81 O82 CONECT O31 1 P3 CONECT O32 2 P3 H12 CONECT O61 2 C6 H13 CONECT O62 1 C6 CONECT O81 2 C8 H16 CONECT O82 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT H12 1 O32 CONECT H13 1 O61 CONECT H16 1 O81 END HET P8D 29 HETSYN P8D (2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met HETSYN 2 P8D hyl}butanedioic acid HETNAM P8D phosphinate pseudodipeptide L-Ala-D-Asp FORMUL P8D C7 H14 N1 O6 P1 RESIDUE P8H 40 CONECT C1 3 C2 C6 BR8 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 O9 N10 CONECT BR8 1 C1 CONECT O9 1 C7 CONECT N10 3 C7 C11 C13 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C15 H12 H12A CONECT C13 4 N10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C12 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 N16 C19 H20 H20A CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET P8H 40 HETNAM P8H 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]py HETNAM 2 P8H ridine FORMUL P8H C15 H20 Br1 N3 O1 RESIDUE P8P 70 CONECT O1 2 P1 P2 CONECT P1 4 O1 O11 O12 O13 CONECT P2 4 O1 O21 O22 O23 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 C1C CONECT C1A 3 O1A C2A O2C CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O3C CONECT O1B 1 C1B CONECT C1C 4 O13 C2C H1C H1CA CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C1B C3B H2B H2BA CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C1A C2C CONECT C3A 4 C2A C4A H3A H3AA CONECT C3B 4 C2B C4B H3B H3BA CONECT C3C 4 C2C O3C H3C H3CA CONECT O3C 2 C1B C3C CONECT C4A 4 C3A C5A H4A H4AA CONECT C4B 4 C3B H4B H4BA C16 CONECT C5A 4 C4A C6A H5A H5AA CONECT C6A 4 C5A C7A H6A H6AA CONECT C7A 4 C6A C8A H7A H7AA CONECT C8A 4 C7A H8A H8AA H8AB xxCONECT HO11 1 O11 CONECT H1C 1 C1C CONECT H1CA 1 C1C xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT C16 4 C4B C17 H30 H31 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT C17 4 C16 C18 H32 H33 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C18 H36 H37 H38 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 END HET P8P 70 HETSYN P8P dioctanoylglycerol pyrophosphate HETNAM P8P (2R)-3-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}propan HETNAM 2 P8P e-1,2-diyl dioctanoate FORMUL P8P C19 H38 O11 P2 RESIDUE P8S 30 CONECT F8C 1 C8 CONECT C8 4 F8C F8A F8B C7 CONECT F8A 1 C8 CONECT F8B 1 C8 CONECT C7 4 C8 F7A F7B C6 CONECT F7A 1 C7 CONECT F7B 1 C7 CONECT C6 4 C7 F6A F6B C5 CONECT F6A 1 C6 CONECT F6B 1 C6 CONECT C5 4 C6 F5B F5A C4 CONECT F5B 1 C5 CONECT F5A 1 C5 CONECT C4 4 C5 F4A F4B C3 CONECT F4A 1 C4 CONECT F4B 1 C4 CONECT C3 4 C4 F3B F3A C2 CONECT F3B 1 C3 CONECT F3A 1 C3 CONECT C2 4 C3 F2A F2B C1 CONECT F2A 1 C2 CONECT F2B 1 C2 CONECT C1 4 C2 F1B F1A S1 CONECT F1B 1 C1 CONECT F1A 1 C1 CONECT S1 4 C1 O3 O1 O2 CONECT O3 1 S1 CONECT O1 2 S1 H1 CONECT O2 1 S1 CONECT H1 1 O1 END HET P8S 30 HETSYN P8S perfluorooctane sulfonate HETNAM P8S heptadecafluoro-1-octanesulfonic acid FORMUL P8S C8 H1 F17 O3 S1 RESIDUE P8X 120 CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 3 C12 C14 C48 CONECT C14 3 C13 C15 N23 CONECT C15 4 C14 C16 C64 H15 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H19 CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 C1 C4 HN21 CONECT N22 2 C6 C9 CONECT N23 2 C11 C14 CONECT N24 2 C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO34 CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 HO40 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 O59 CONECT O58 1 C57 CONECT O59 2 C57 HO59 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 HO63 CONECT C64 4 C15 H64 H64A H64B CONECT H5 1 C5 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H30 1 C30 CONECT H60 1 C60 CONECT H20A 1 C20 CONECT H30A 1 C30 CONECT H60A 1 C60 CONECT H20B 1 C20 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H31A 1 C31 CONECT H41A 1 C41 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO29 1 O29 CONECT H3 1 C3 CONECT HO34 1 O34 CONECT HO40 1 O40 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H54A 1 C54 CONECT H64A 1 C64 CONECT H54B 1 C54 CONECT H64B 1 C64 CONECT HO45 1 O45 CONECT H25 1 C25 CONECT H55 1 C55 CONECT HO52 1 O52 CONECT H25A 1 C25 CONECT H55A 1 C55 CONECT H25B 1 C25 CONECT HO59 1 O59 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H26A 1 C26 CONECT H36A 1 C36 CONECT H46A 1 C46 CONECT H56A 1 C56 CONECT HO63 1 O63 CONECT H36B 1 C36 CONECT H46B 1 C46 CONECT H37 1 C37 CONECT H47 1 C47 CONECT H37A 1 C37 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 END HET P8X 120 HETNAM P8X DESMETHYL-HBA FORMUL P8X C44 H58 N4 O14 RESIDUE P90 67 CONECT C1 4 C32 N61 C51 C12 CONECT C32 4 C1 C33 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 1 P40 CONECT O43 2 P40 H43 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT C51 3 C1 S52 N53 CONECT S52 2 C51 C55 CONECT N53 2 C51 C54 CONECT C54 3 N53 C55 C59 CONECT C55 3 S52 C54 C56 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 H59 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C1A C1B CONECT C1A 3 C15 C2A H1A CONECT C1B 3 C15 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B H16 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B xxCONECT H41 1 O41 xxCONECT H43 1 O43 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H16 1 C16 END HET P90 67 HETNAM P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZO HETNAM 2 P90 TRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METH HETNAM 3 P90 YLPHOSPHONIC ACID FORMUL P90 C31 H25 F2 N4 O3 P1 S1 RESIDUE P91 44 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 O1 N1 CONECT C6 3 C3 O2 N1 CONECT C7 3 C2 C8 C12 CONECT O1 1 C5 CONECT O2 1 C6 CONECT O3 2 C18 HO3 CONECT O4 1 C22 CONECT C8 3 C7 C9 CL CONECT N1 3 C5 C6 HN1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C22 3 O4 N3 C16 CONECT N3 3 C22 C17 HN3 CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 O3 C17 H18 H18A CONECT C16 3 C22 C15 N2 CONECT C15 3 C16 BR C13 CONECT BR 1 C15 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 C1 N2 C13 CONECT C13 3 C4 C15 C14 CONECT C12 3 C7 C11 H12 CONECT CL 1 C8 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H12 1 C12 END HET P91 44 HETNAM P91 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl- HETNAM 2 P91 1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carb HETNAM 3 P91 oxamide FORMUL P91 C20 H15 Br1 Cl1 N3 O4 RESIDUE P96 62 CONECT C 3 C07 C18 H CONECT N 3 C06 C07 HA CONECT C01 3 C02 C3 C04 CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C13 C11 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C04 2 C01 C05 CONECT C4 3 C02 C7 I2 CONECT C05 2 C04 C06 CONECT C06 4 N C05 H061 H062 CONECT C07 3 C N C08 CONECT C7 3 C1 O1 C4 CONECT C08 3 C07 C09 H08 CONECT C8 4 C03 C10 H81C H82C CONECT C09 3 C08 C17 H09 CONECT C10 4 N2 C8 C15 H10 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 3 C09 C18 H17 CONECT C18 3 C C17 H18 CONECT I2 1 C4 CONECT C11 4 N2 C12 H111 H112 CONECT H 1 C CONECT H18 1 C18 CONECT HA 1 N CONECT H061 1 C06 CONECT H062 1 C06 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H17 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET P96 62 HETNAM P96 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3- HETNAM 2 P96 (phenylamino)prop-1-yn-1-yl]phenol FORMUL P96 C25 H32 I1 N3 O1 RESIDUE P97 50 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C25 CL27 CONECT CL27 1 C26 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET P97 50 HETNAM P97 D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-proli HETNAM 2 P97 namide FORMUL P97 C20 H23 Cl1 N4 O2 RESIDUE P98 53 CONECT C25 3 C24 C26 H1 CONECT C15 3 C14 C16 H2 CONECT C14 3 C15 C13 H3 CONECT C24 3 C25 C23 H4 CONECT C26 3 C25 C27 H5 CONECT C16 3 C15 C11 H6 CONECT C9 3 C10 C11 H7 CONECT C13 3 C14 C12 H8 CONECT C4 3 C1 C17 H9 CONECT C23 3 C24 C22 H10 CONECT C27 3 C26 C22 H11 CONECT C1 3 C4 C2 H12 CONECT C10 3 C9 C7 H13 CONECT C3 3 C18 C2 H14 CONECT C11 3 C16 C9 C12 CONECT C12 3 C13 C11 N8 CONECT C17 3 C4 C18 N21 CONECT C18 3 C3 C17 N19 CONECT C22 3 C23 C27 N19 CONECT C2 3 C1 C3 O5 CONECT C7 3 C10 C6 N8 CONECT C20 3 C28 N21 N19 CONECT C29 4 C28 H15 H16 H17 CONECT C30 4 C28 H18 H19 H20 CONECT C6 4 C7 O5 H21 H22 CONECT C28 4 C20 C29 C30 H23 CONECT N8 2 C12 C7 CONECT N21 2 C17 C20 CONECT N19 3 C18 C22 C20 CONECT O5 2 C2 C6 CONECT H1 1 C25 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C24 CONECT H5 1 C26 CONECT H6 1 C16 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C4 CONECT H10 1 C23 CONECT H11 1 C27 CONECT H12 1 C1 CONECT H13 1 C10 CONECT H14 1 C3 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C28 END HET P98 53 HETNAM P98 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy} HETNAM 2 P98 methyl)quinoline FORMUL P98 C26 H23 N3 O1 RESIDUE P99 42 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 O05 H04 H04A CONECT O05 2 C04 C06 CONECT C06 3 O05 C07 C25 CONECT C07 3 C06 F08 C09 CONECT F08 1 C07 CONECT C09 3 C07 C10 H09 CONECT C10 3 C09 S11 C24 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 S15 HN14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C10 C25 H24 CONECT C25 3 C06 C24 F26 CONECT F26 1 C25 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET P99 42 HETSYN P99 2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluoro HETSYN 2 P99 phenoxy]acetamide HETNAM P99 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulf HETNAM 2 P99 anyl)phenoxy]acetamide FORMUL P99 C16 H16 F2 N2 O4 S2 RESIDUE P9A 61 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 1 C21 CONECT O33 2 C21 HO33 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 C8 C15 H14 H14A CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 END HET P9A 61 HETNAM P9A 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydr HETNAM 2 P9A o-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl} HETNAM 3 P9A amino)-2,4-dihydroxybenzoic acid FORMUL P9A C24 H29 N1 O7 RESIDUE P9B 33 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 F11 C12 CONECT F11 1 C11 CONECT C12 3 C11 F12 C13 CONECT F12 1 C12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 F14 C15 CONECT F14 1 C14 CONECT C15 3 C10 C14 F15 CONECT F15 1 C15 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET P9B 33 HETNAM P9B 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonami HETNAM 2 P9B de FORMUL P9B C13 H8 F5 N3 O3 S1 RESIDUE P9C 71 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 2 C21 HO32 CONECT O33 1 C21 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C39 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 C8 C15 H14 H14A CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C34 3 C36 C39 H34 CONECT C35 3 C38 C39 H35 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C35 C37 H38 CONECT C39 3 C7 C34 C35 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET P9C 71 HETNAM P9C 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-ph HETNAM 2 P9C enyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-y HETNAM 3 P9C l]propanoyl}amino)-2,4-dihydroxybenzoic acid FORMUL P9C C30 H33 N1 O7 RESIDUE P9D 88 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 N6 C9 CONECT C5 4 C2 H5 H5A H5B CONECT N6 2 C4 C7 CONECT C7 3 N6 S8 N10 CONECT S8 2 C7 C9 CONECT C9 3 C4 S8 H9 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT N19 2 C15 C21 CONECT C20 3 N16 C22 O23 CONECT C21 3 N19 C22 N24 CONECT C22 3 C20 C21 C25 CONECT O23 1 C20 CONECT N24 3 C21 C32 C37 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 N31 CONECT N28 2 C27 N29 CONECT N29 2 N28 N30 CONECT N30 2 N29 N31 CONECT N31 3 C27 N30 HN31 CONECT C32 4 N24 C33 H32 H32A CONECT C33 4 C32 O34 C35 H33 CONECT O34 2 C33 C38 CONECT C35 4 C33 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 N24 C36 H37 H37A CONECT C38 3 O34 N39 O44 CONECT N39 3 C38 C40 HN39 CONECT C40 4 N39 C41 H40 H40A CONECT C41 4 C40 N42 H41 H41A CONECT N42 4 C41 C43 C48 C49 CONECT C43 4 N42 C45 H43 H43A CONECT O44 1 C38 CONECT C45 3 C43 O46 O47 CONECT O46 1 C45 CONECT O47 1 C45 CONECT C48 4 N42 H48 H48A H48B CONECT C49 4 N42 H49 H49A H49B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN31 1 N31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 END HET P9D 88 HETNAM P9D [{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carba HETNAM 2 P9D moyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyri HETNAM 3 P9D do[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)ami HETNAM 4 P9D no]ethyl}(dimethyl)ammonio]acetate FORMUL P9D C31 H39 N11 O6 S1 RESIDUE P9I 31 CONECT O 2 C2 H CONECT C2 3 O C1 C3 CONECT C1 4 C2 H11C H12C H13C CONECT C3 3 C2 N2 C4 CONECT N2 3 C3 C15 C11 CONECT C15 3 N2 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 N2 C12 C5 CONECT C5 3 C11 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 N1 C7 CONECT N1 2 C6 C10 CONECT C10 3 N1 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT H 1 O CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET P9I 31 HETNAM P9I 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE FORMUL P9I C15 H13 N2 O1 1+ RESIDUE P9J 39 CONECT C1 3 N2 C3 O24 CONECT N2 3 C1 N10 C11 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 N10 N17 CONECT N10 2 N2 C9 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C9 C18 HN17 CONECT C18 3 N17 C19 N22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C23 CONECT N21 3 C20 N22 HN21 CONECT N22 2 C18 N21 CONECT C23 4 C20 H23 H23A H23B CONECT O24 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN21 1 N21 END HET P9J 39 HETNAM P9J 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin- HETNAM 2 P9J 1(2H)-one FORMUL P9J C18 H15 N5 O1 RESIDUE P9L 41 CONECT O3 1 S CONECT S 4 O3 O2 N3 C5 CONECT O2 1 S CONECT N3 3 S C14 C11 CONECT C14 4 N3 C13 H141 H142 CONECT C13 4 C14 O4 H131 H132 CONECT O4 2 C13 C12 CONECT C12 4 O4 C11 H121 H122 CONECT C11 4 N3 C12 H111 H112 CONECT C5 3 S C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N2 CONECT C3 3 C4 C8 C2 CONECT C2 4 C3 N1 H21C H22C CONECT N2 3 C8 C9 C10 CONECT C9 4 N2 H91C H92C H93C CONECT C10 3 N2 O1 N1 CONECT O1 1 C10 CONECT N1 3 C2 C10 C1 CONECT C1 4 N1 H11C H12C H13C CONECT H141 1 C14 CONECT H142 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET P9L 41 HETNAM P9L 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquin HETNAM 2 P9L azolin-2(1H)-one FORMUL P9L C14 H19 N3 O4 S1 RESIDUE P9M 45 CONECT O3 1 S CONECT S 4 O3 O2 N2 C11 CONECT O2 1 S CONECT N2 3 S C13 H2 CONECT C13 4 N2 C17 C14 H13 CONECT C17 4 C13 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT C11 3 S C9 C12 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H101 H102 H103 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C12 3 C11 C6 H12 CONECT C6 3 C7 C12 C5 CONECT C5 3 C6 C2 C3 CONECT C2 3 C5 C1 N1 CONECT C1 4 C2 H11C H12C H13C CONECT C3 3 C5 C4 O1 CONECT C4 4 C3 H41C H42C H43C CONECT O1 2 C3 N1 CONECT N1 2 C2 O1 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET P9M 45 HETNAM P9M N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylben HETNAM 2 P9M zenesulfonamide FORMUL P9M C17 H22 N2 O3 S1 RESIDUE PA0 13 CONECT AS7 2 C1 O8 CONECT C1 3 AS7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O8 1 AS7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET PA0 13 HETSYN PA0 oxo(phenyl)arsane HETNAM PA0 Phenylarsine oxide FORMUL PA0 C6 H5 As1 O1 RESIDUE PA1 25 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET PA1 25 HETNAM PA1 2-amino-2-deoxy-alpha-D-glucopyranose FORMUL PA1 C6 H13 N1 O5 RESIDUE PA2 24 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 HN51 HN52 CONECT C6 4 C1 C5 H61 H62 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 END HET PA2 24 HETNAM PA2 PAROMOMYCIN (RING 2) FORMUL PA2 C6 H14 N2 O2 RESIDUE PA3 18 CONECT C1 4 C2 O4 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 END HET PA3 18 HETNAM PA3 PAROMOMYCIN (RING 3) FORMUL PA3 C5 H10 O3 RESIDUE PA4 26 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O4 O5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 O5 C6 H5 CONECT O5 2 C4 C5 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET PA4 26 HETNAM PA4 PAROMOMYCIN (RING 4) FORMUL PA4 C6 H14 N2 O4 RESIDUE PA5 26 CONECT O1A 1 C1 CONECT C1 3 O1A O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PA5 26 HETNAM PA5 5-PHOSPHOARABINONIC ACID FORMUL PA5 C5 H11 O9 P1 RESIDUE PA6 35 CONECT O32 1 C31 CONECT C31 3 O32 C32 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT O31 2 C31 C3 CONECT C3 4 O31 C2 H31 H32 CONECT C2 4 C3 O21 C1 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 H21 CONECT O22 1 C21 CONECT C1 4 C2 O11 H11 H12 CONECT O11 2 C1 P CONECT P 4 O11 O13 O14 O12 CONECT O13 2 P HO13 CONECT O14 1 P CONECT O12 2 P HO12 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 END HET PA6 35 HETSYN PA6 PHOSPHATIDIC ACID HETNAM PA6 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE FORMUL PA6 C9 H17 O8 P1 RESIDUE PA7 41 CONECT C5' 3 O5' N5' C4' CONECT O5' 1 C5' CONECT N5' 3 C5' C51 H5' CONECT C51 4 N5' C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 H531 H532 H533 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 N5' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET PA7 41 HETNAM PA7 N-PROPYL CARBOXYAMIDO ADENOSINE FORMUL PA7 C13 H18 N6 O4 RESIDUE PA8 64 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 H19 H20 H21 CONECT O7 2 C2 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 H34 H35 H36 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C19 END HET PA8 64 HETNAM PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PA8 C19 H36 O8 P1 1- RESIDUE PA9 36 CONECT CA 4 CB C N1 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG N2 HD HDA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N1 3 CA C1 HN1 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 CD C3 HN2 CONECT C3 3 N2 O2 C4 CONECT O2 1 C3 CONECT C4 4 P C3 H4 H4A CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HOXT 1 OXT xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 END HET PA9 36 HETNAM PA9 N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine FORMUL PA9 C9 H17 N2 O7 P1 RESIDUE PAB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 HN41 HN42 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PAB 17 HETNAM PAB 4-AMINOBENZOIC ACID FORMUL PAB C7 H7 N1 O2 RESIDUE PAC 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET PAC 18 HETNAM PAC 2-PHENYLACETIC ACID FORMUL PAC C8 H8 O2 RESIDUE PAD 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C1N H1D CONECT C1N 3 C1D N2N C6N CONECT N2N 3 C1N C3N H2N CONECT C3N 3 N2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 N2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET PAD 71 HETSYN PAD CPAD HETNAM PAD 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE FORMUL PAD C21 H27 N7 O14 P2 RESIDUE PAE 13 CONECT P 4 O1P O2P O3P C1P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT C1P 4 P C1 H11 H12 CONECT C1 3 C1P O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 xxCONECT HOP1 1 O1P xxCONECT HOP2 1 O2P CONECT H11 1 C1P CONECT H12 1 C1P CONECT HO1 1 O1 END HET PAE 13 HETNAM PAE PHOSPHONOACETIC ACID FORMUL PAE C2 H5 O5 P1 RESIDUE PAF 21 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H21 CONECT O3 2 C2 HO31 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 4 C3 O4 H61 H62 CONECT O4 2 C6 HO41 CONECT H21 1 C2 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO41 1 O4 END HET PAF 21 HETSYN PAF 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE HETNAM PAF PANTOATE FORMUL PAF C6 H11 O4 1- RESIDUE PAG 18 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT O2 2 C2 P CONECT O3 2 C3 HO3 CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PAG 18 HETNAM PAG 2-PHOSPHO-D-GLYCERIC ACID FORMUL PAG C3 H7 O7 P1 RESIDUE PAH 15 CONECT C1 4 C2 P H11 H12 CONECT C2 3 C1 N3 O2 CONECT N3 3 C2 O3 HN3 CONECT O3 2 N3 HO3 CONECT O2 1 C2 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PAH 15 HETNAM PAH PHOSPHONOACETOHYDROXAMIC ACID FORMUL PAH C2 H6 N1 O5 P1 RESIDUE PAI 48 CONECT P1 4 O1P O2P O3P O4P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 C6 CONECT O4P 2 P1 HO7 CONECT C6 4 O3P C5 HC61 HC62 CONECT C5 4 C6 O1 C4 HC5 CONECT O1 2 C5 HO1 CONECT C4 4 C5 O4 C3 HC4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 HC3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 HC2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 HC11 HC12 CONECT N1 3 C1 C7 C9 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 C7 O5 O6 HC8 CONECT O5 2 C8 HO5 CONECT O6 2 C8 HO6 CONECT C9 4 N1 P2 HC91 HC92 CONECT P2 4 C9 O5P O6P O7P CONECT O5P 1 P2 CONECT O6P 2 P2 HO6P CONECT O7P 2 P2 HO7P xxCONECT HO2P 1 O2P CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HC91 1 C9 CONECT HC92 1 C9 xxCONECT HO6P 1 O6P xxCONECT HO7P 1 O7P xxCONECT HO7 1 O4P END HET PAI 48 HETNAM PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHO HETNAM 2 PAI NOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID FORMUL PAI C9 H23 N1 O13 P2 RESIDUE PAJ 56 CONECT P 4 O1P O2P O5' O12 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O11 1 C11 CONECT C11 3 O11 O12 C12 CONECT O12 2 P C11 CONECT C12 4 C11 O13 C13 H12 CONECT O13 2 C12 H13 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 O14 H161 H162 CONECT O14 2 C16 H14 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 O14 END HET PAJ 56 HETNAM PAJ PANTOYL ADENYLATE FORMUL PAJ C16 H24 N5 O10 P1 RESIDUE PAK 32 CONECT N 3 C C7 H1 CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C C2 H6 H7 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 N1 C12 CONECT N1 3 C4 C5 H2 CONECT C5 3 C2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 N C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 C16 CONECT C15 2 C14 N2 CONECT N2 1 C15 CONECT C16 3 C3 C14 H5 CONECT H1 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H2 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C16 END HET PAK 32 HETNAM PAK 9-CYANO PAULLONE FORMUL PAK C17 H11 N3 O1 RESIDUE PAL 26 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 HN2 CONECT C2 4 N2 C4 C3 H2 CONECT C4 3 C2 O2 O3 CONECT O2 1 C4 CONECT O3 2 C4 HO3 CONECT C3 4 C2 C5 H31 H32 CONECT C5 3 C3 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN2 1 N2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 END HET PAL 26 HETNAM PAL N-(PHOSPHONACETYL)-L-ASPARTIC ACID FORMUL PAL C6 H10 N1 O8 P1 RESIDUE PAM 48 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PAM 48 HETNAM PAM PALMITOLEIC ACID FORMUL PAM C16 H30 O2 RESIDUE PAN 28 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON1 HN CONECT ON1 2 N HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT HO1 1 ON1 END HET PAN 28 HETNAM PAN 5-PHOSPHO-D-ARABINOHYDROXAMIC ACID FORMUL PAN C5 H12 N1 O9 P1 RESIDUE PAO 31 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD C1 HNE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 NE O1 C1P CONECT O1 1 C1 CONECT C1P 4 C1 P HP1 HP2 CONECT P 4 C1P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HXT 1 OXT CONECT HP1 1 C1P CONECT HP2 1 C1P xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PAO 31 HETNAM PAO N-(PHOSPHONOACETYL)-L-ORNITHINE FORMUL PAO C7 H15 N2 O6 P1 RESIDUE PAP 47 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT P 4 O3' O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET PAP 47 HETNAM PAP 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE FORMUL PAP C10 H16 N5 O13 P3 RESIDUE PAQ 38 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG O2 CE1 CONECT O2 1 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT N1 3 CE2 N2 HN1 CONECT N2 3 N1 C1 HN2 CONECT C1 3 N2 C2 N3 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 H5 CONECT N3 2 C1 C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HXT 1 OXT END HET PAQ 38 HETNAM PAQ 2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE FORMUL PAQ C14 H16 N4 O4 RESIDUE PAR 87 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN22 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 HN61 HN62 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HN61 1 N64 CONECT HN62 1 N64 END HET PAR 87 HETSYN PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, MON HETSYN 2 PAR OMYCIN A, NEOMYCIN E HETNAM PAR PAROMOMYCIN FORMUL PAR C23 H45 N5 O14 RESIDUE PAS 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 O4 CONECT OD1 1 CG CONECT P1 4 O1 O2 O3 O4 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 CG P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT HXT 1 OXT END HET PAS 21 HETSYN PAS PHOSPHORYLATED ASPARTATE HETNAM PAS 2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID FORMUL PAS C4 H8 N1 O7 P1 RESIDUE PAT 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT P 4 CA O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PAT 32 HETNAM PAT ALPHA-PHOSPHONO-TRYPTOPHAN FORMUL PAT C11 H13 N2 O5 P1 RESIDUE PAU 32 CONECT O2 2 C2 HO CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 O2 C1 H21 H22 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT C5 4 C1 O5' C6 H5 CONECT O5' 2 C5 H5' CONECT C6 3 C5 O6' N CONECT O6' 1 C6 CONECT N 3 C6 C8 H CONECT C8 4 N C9 H81 H82 CONECT C9 4 C8 C H91 H92 CONECT C 3 C9 OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HO 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H5' 1 O5' CONECT H 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET PAU 32 HETSYN PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANIN HETSYN 2 PAU E HETNAM PAU PANTOTHENOIC ACID FORMUL PAU C9 H17 N1 O5 RESIDUE PAV 20 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C11 O5 C8 CONECT C11 4 C4 H111 H112 H113 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O12 C8 H7 CONECT O12 2 C7 H12 CONECT C8 4 C4 C7 O1 O13 CONECT O1 2 C8 HO1 CONECT O13 2 C8 H13 CONECT HO3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT HO1 1 O1 CONECT H13 1 O13 END HET PAV 20 HETNAM PAV (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN FORMUL PAV C5 H10 O5 RESIDUE PAW 36 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N4 3 C3 C5 HN4 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET PAW 36 HETSYN PAW N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE HETSYN 2 PAW -1,2-DIAMINE HETNAM PAW N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHAN HETNAM 2 PAW E-1,2-DIAMINE FORMUL PAW C8 H23 N5 RESIDUE PAX 78 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT PB 4 O1B O2B O3A O3 CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O1G O2G O3G O3' CONECT O1G 2 PG H1G CONECT O2G 2 PG HO1 CONECT O3G 1 PG CONECT N9A 3 C4A C8A C1' CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9A O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 PG C3' CONECT O5 2 C5 PD CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1T H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 2 PD HO2 CONECT O2D 2 PD H2D CONECT O3D 1 PD CONECT N1T 3 C1 C6T C2T CONECT C6T 3 N1T C5T H6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 3 C6T C4T CM5 CONECT CM5 4 C5T HM51 HM52 HM53 xxCONECT H1G 1 O1G CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 xxCONECT H2D 1 O2D CONECT H6T 1 C6T CONECT H3T 1 N3T CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 xxCONECT HO1 1 O2G xxCONECT HO2 1 O1D END HET PAX 78 HETNAM PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'- HETNAM 2 PAX PHOSPHATE FORMUL PAX C20 H27 N7 O20 P4 2- RESIDUE PAY 38 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT C4 3 O42 O41 C41 CONECT C41 4 C4 C32 H411 H412 CONECT C32 4 C41 C31 H321 H322 CONECT C31 4 C32 C3 C22 H31 CONECT C3 3 C31 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C22 4 C31 C21 H221 H222 CONECT C21 4 C22 C2 C12 H21 CONECT C2 3 C21 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 H22 CONECT C12 4 C21 C11 H121 H122 CONECT C11 4 C12 C10 C1 H11 CONECT C10 4 C11 H101 H102 H103 CONECT C1 3 C11 O12 O11 CONECT O12 2 C1 H12 CONECT O11 1 C1 CONECT H42 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 O32 CONECT H21 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H22 1 O22 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 O12 END HET PAY 38 HETSYN PAY (3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID HETNAM PAY OCTANE-1,3,5,7-TETRACARBOXYLIC ACID FORMUL PAY C12 H18 O8 RESIDUE PAZ 37 CONECT O8 2 P1 HO8 CONECT P1 4 O8 O6 O7 O2 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O2 2 P1 C2 CONECT C2 4 O2 C1 H2 H2A CONECT C1 4 C2 C4 C3 C5 CONECT C4 4 C1 H4 H4A H4B CONECT C3 4 C1 H3 H3A H3B CONECT C5 4 C1 O5' C6 H5 CONECT O5' 2 C5 HO5' CONECT C6 3 C5 O6' N CONECT O6' 1 C6 CONECT N 3 C6 C8 HN CONECT C8 4 N C9 H8 H8A CONECT C9 4 C8 C H9 H9A CONECT C 3 C9 O OXT CONECT O 1 C CONECT OXT 2 C HOXT xxCONECT HO8 1 O8 xxCONECT HO7 1 O7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT HO5' 1 O5' CONECT HN 1 N CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HOXT 1 OXT END HET PAZ 37 HETNAM PAZ N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl HETNAM 2 PAZ ]-beta-alanine FORMUL PAZ C9 H18 N1 O8 P1 RESIDUE PB 1 END HET PB 1 HETNAM PB LEAD (II) ION FORMUL PB Pb1 2+ RESIDUE PB0 97 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C3 C9 H5 CONECT C6 3 C10 C11 H6 CONECT C7 3 C10 C12 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C4 C5 C27 CONECT C10 3 C6 C7 C28 CONECT C11 3 C6 C8 F46 CONECT C12 3 C7 C8 F47 CONECT C13 3 C22 N38 O41 CONECT C14 3 C23 N39 O42 CONECT C15 3 C33 N40 O43 CONECT C16 4 C18 C22 H16 H16A CONECT C17 4 C20 C21 H17 H17A CONECT C18 4 C16 N38 H18 H18A CONECT C19 4 C20 N37 H19 H19A CONECT C20 4 C17 C19 O45 H20 CONECT C21 4 C17 C34 N37 H21 CONECT C22 4 C13 C16 C29 N39 CONECT C23 4 C14 H23 H23A H23B CONECT C24 4 C30 H24 H24A H24B CONECT C25 4 C35 H25 H25A H25B CONECT C26 4 C35 H26 H26A H26B CONECT C27 4 C9 C31 H27 H27A CONECT C28 4 C10 C36 H28 H28A CONECT C29 4 C22 C35 H29 H29A CONECT C30 4 C24 C32 H30 H30A CONECT C31 4 C27 C33 H31 H31A CONECT C32 4 C30 O45 H32 H32A CONECT C33 4 C15 C31 N38 H33 CONECT C34 4 C21 C36 O44 H34 CONECT C35 4 C25 C26 C29 H35 CONECT C36 4 C28 C34 N40 H36 CONECT N37 3 C19 C21 HN37 CONECT N38 3 C13 C18 C33 CONECT N39 3 C14 C22 HN39 CONECT N40 3 C15 C36 HN40 CONECT O41 1 C13 CONECT O42 1 C14 CONECT O43 1 C15 CONECT O44 2 C34 HO44 CONECT O45 2 C20 C32 CONECT F46 1 C11 CONECT F47 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN37 1 N37 CONECT HN39 1 N39 CONECT HN40 1 N40 CONECT HO44 1 O44 END HET PB0 97 HETNAM PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopy HETNAM 2 PB0 rrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydr HETNAM 3 PB0 oxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4- HETNAM 4 PB0 phenylbutanamide FORMUL PB0 C36 H50 F2 N4 O5 RESIDUE PB1 36 CONECT O3 2 C8 HO3 CONECT C8 3 O3 O4 C7 CONECT O4 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C3 H61 H62 CONECT C3 4 C6 C2 C4 H3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 HN11 HN12 CONECT C4 4 C3 C9 C5 H4 CONECT C9 4 C4 C10 H91 H92 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C5 4 C4 C11 H51 H52 CONECT C11 4 C5 N12 H111 H112 CONECT N12 3 C11 H121 H122 CONECT HO3 1 O3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 END HET PB1 36 HETNAM PB1 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID FORMUL PB1 C10 H20 N2 O4 RESIDUE PB2 32 CONECT CDB 3 CDC CDA HDB CONECT CDC 3 CDB CDD HDC CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDE CDA HDF CONECT CDA 3 CDB CDF CCD CONECT CCD 3 CDA CCE CCC CONECT CCE 3 CCD CCF HCE CONECT CCF 3 CCE CCA HCF CONECT CCC 3 CCD CCB HCC CONECT CCB 3 CCC CCA HCB CONECT CCA 3 CCF CCB CAA CONECT CAA 4 CCA NAB HAA HAAA CONECT NAB 3 CAA CAF CAC CONECT CAF 3 NAB CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 2 CAE CAC CONECT CAC 3 NAB NAD HAC CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF CONECT HCE 1 CCE CONECT HCF 1 CCF CONECT HCC 1 CCC CONECT HCB 1 CCB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC END HET PB2 32 HETNAM PB2 1-(biphenyl-4-ylmethyl)-1H-imidazole FORMUL PB2 C16 H14 N2 RESIDUE PB3 50 CONECT C1 3 C2 N6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N4 CONECT N6 2 C1 C5 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C4 H81 H82 H83 CONECT C9 3 C3 N10 O42 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C18 C4 H21 CONECT C24 3 C23 C25 H24 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C6 H32 CONECT C34 3 C12 C6 H34 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C21 C17 C25 CONECT C4 3 C8 C21 C23 CONECT C23 3 C24 C4 H23 CONECT C25 3 C24 C18 H25 CONECT C6 3 C7 C32 C34 CONECT O41 1 C15 CONECT O42 1 C9 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 END HET PB3 50 HETSYN PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAM HETSYN 2 PB3 IDE) HETNAM PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE FORMUL PB3 C22 H22 N4 O2 RESIDUE PB4 50 CONECT C1 3 C2 C12 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N1 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C3 N3 O2 CONECT C10 4 C11 N3 H101 H102 CONECT C11 3 C10 C19 C22 CONECT C12 3 C1 N4 O1 CONECT C13 4 C14 N4 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C6 H15 CONECT C16 3 C6 C17 F2 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C4 F1 CONECT C22 3 C11 C4 H22 CONECT N1 2 C3 C5 CONECT C5 3 N1 N2 H5 CONECT N2 2 C1 C5 CONECT N3 3 C9 C10 HN3 CONECT N4 3 C12 C13 HN4 CONECT C6 3 C8 C15 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C4 3 C7 C21 C22 CONECT O1 1 C12 CONECT O2 1 C9 CONECT F1 1 C21 CONECT F2 1 C16 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H18 1 C18 END HET PB4 50 HETSYN PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL HETSYN 2 PB4 -BENZYLAMIDE) HETNAM PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBO HETNAM 2 PB4 XAMIDE FORMUL PB4 C22 H20 F2 N4 O2 RESIDUE PB5 42 CONECT C1 3 C2 N6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N4 CONECT N6 2 C1 C5 CONECT C9 3 C3 N10 O42 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C18 N22 H21 CONECT C24 3 C23 C25 H24 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 H32 CONECT C34 3 C12 N33 H34 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C21 C17 C25 CONECT N22 2 C21 C23 CONECT C23 3 C24 N22 H23 CONECT C25 3 C24 C18 H25 CONECT N33 2 C32 C34 CONECT O41 1 C15 CONECT O42 1 C9 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 END HET PB5 42 HETSYN PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETH HETSYN 2 PB5 YL)-AMIDE] HETNAM PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMID HETNAM 2 PB5 E FORMUL PB5 C18 H16 N6 O2 RESIDUE PB6 38 CONECT C7 4 C8 N12 H7 H7A CONECT C8 4 C7 P9 P14 H8 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H151 CONECT O11 1 P9 CONECT N12 3 C7 C13 C17 CONECT O12 2 P9 H16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT P14 4 C8 O15 O16 O17 CONECT C15 3 C14 C16 H15 CONECT O15 2 P14 H171 CONECT C16 3 C15 C17 C18 CONECT O16 2 P14 H181 CONECT C17 3 N12 C16 H17 CONECT O17 1 P14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 xxCONECT H151 1 O10 xxCONECT H16 1 O12 xxCONECT H171 1 O15 xxCONECT H181 1 O16 END HET PB6 38 HETNAM PB6 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridini HETNAM 2 PB6 um FORMUL PB6 C11 H18 N1 O6 P2 1+ RESIDUE PB7 97 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C2 C11 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C3 C15 H8 CONECT C9 3 C4 C15 H9 CONECT C10 3 C5 C16 H10 CONECT C11 3 C6 C16 H11 CONECT C12 3 C7 C17 H12 CONECT C13 3 C7 C18 H13 CONECT C14 3 C17 C18 H14 CONECT C15 3 C8 C9 C29 CONECT C16 3 C10 C11 C30 CONECT C17 3 C12 C14 C31 CONECT C18 3 C13 C14 O47 CONECT C19 3 C24 N39 O43 CONECT C20 3 C25 N40 O44 CONECT C21 3 C35 N41 O45 CONECT C22 4 C23 C24 H22 H22A CONECT C23 4 C22 N39 H23 H23A CONECT C24 4 C19 C22 C36 N40 CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C32 H26 H26A H26B CONECT C27 4 C36 H27 H27A H27B CONECT C28 4 O47 H28 H28A H28B CONECT C29 4 C15 C33 H29 H29A CONECT C30 4 C16 C37 H30 H30A CONECT C31 4 C17 N42 H31 H31A CONECT C32 4 C26 C36 H32 H32A CONECT C33 4 C29 C35 H33 H33A CONECT C34 4 C38 N42 H34 H34A CONECT C35 4 C21 C33 N39 H35 CONECT C36 4 C24 C27 C32 H36 CONECT C37 4 C30 C38 N41 H37 CONECT C38 4 C34 C37 O46 H38 CONECT N39 3 C19 C23 C35 CONECT N40 3 C20 C24 HN40 CONECT N41 3 C21 C37 HN41 CONECT N42 3 C31 C34 HN42 CONECT O43 1 C19 CONECT O44 1 C20 CONECT O45 1 C21 CONECT O46 2 C38 HO46 CONECT O47 2 C18 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN40 1 N40 CONECT HN41 1 N41 CONECT HN42 1 N42 CONECT HO46 1 O46 END HET PB7 97 HETNAM PB7 (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxop HETNAM 2 PB7 yrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzy HETNAM 3 PB7 l)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide FORMUL PB7 C38 H50 N4 O5 RESIDUE PB8 94 CONECT C1 3 C4 C5 H1 CONECT C2 3 C3 C6 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C1 C9 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C4 C15 H8 CONECT C9 3 C5 C15 H9 CONECT C10 3 C16 C17 H10 CONECT C11 3 C16 C18 H11 CONECT C12 3 C17 C18 H12 CONECT C13 3 C6 C14 C22 CONECT C14 3 C7 C13 C23 CONECT C15 3 C8 C9 C31 CONECT C16 3 C10 C11 C32 CONECT C17 3 C10 C12 F47 CONECT C18 3 C11 C12 F48 CONECT C19 3 C27 N40 O43 CONECT C20 3 C28 N41 O44 CONECT C21 3 C35 N42 O45 CONECT C22 4 C13 C26 H22 H22A CONECT C23 4 C14 N39 H23 H23A CONECT C24 4 C25 C27 H24 H24A CONECT C25 4 C24 N40 H25 H25A CONECT C26 4 C22 C36 N39 H26 CONECT C27 4 C19 C24 C33 N41 CONECT C28 4 C20 H28 H28A H28B CONECT C29 4 C37 H29 H29A H29B CONECT C30 4 C37 H30 H30A H30B CONECT C31 4 C15 C34 H31 H31A CONECT C32 4 C16 C38 H32 H32A CONECT C33 4 C27 C37 H33 H33A CONECT C34 4 C31 C35 H34 H34A CONECT C35 4 C21 C34 N40 H35 CONECT C36 4 C26 C38 O46 H36 CONECT C37 4 C29 C30 C33 H37 CONECT C38 4 C32 C36 N42 H38 CONECT N39 3 C23 C26 HN39 CONECT N40 3 C19 C25 C35 CONECT N41 3 C20 C27 HN41 CONECT N42 3 C21 C38 HN42 CONECT O43 1 C19 CONECT O44 1 C20 CONECT O45 1 C21 CONECT O46 2 C36 HO46 CONECT F47 1 C17 CONECT F48 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN39 1 N39 CONECT HN41 1 N41 CONECT HN42 1 N42 CONECT HO46 1 O46 END HET PB8 94 HETNAM PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopy HETNAM 2 PB8 rrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydr HETNAM 3 PB8 oxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2 HETNAM 4 PB8 -yl}-4-phenylbutanamide FORMUL PB8 C38 H46 F2 N4 O4 RESIDUE PB9 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C18 CONECT N10 3 C3 C11 C60 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 N20 H12 CONECT C13 4 C4 C12 H131 H132 CONECT C18 2 C6 N19 CONECT N19 1 C18 CONECT N20 3 C12 S22 C35 CONECT S22 4 N20 C23 O24 O25 CONECT C23 3 S22 N26 C30 CONECT O24 1 S22 CONECT O25 1 S22 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C35 4 N20 C36 H351 H352 CONECT C36 4 C35 C39 C43 H36 CONECT C39 4 C36 C40 H391 H392 CONECT C40 4 C39 N41 H401 H402 CONECT N41 3 C40 C42 C53 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C36 C42 H431 H432 CONECT C53 3 N41 O54 O55 CONECT O54 2 C53 C56 CONECT O55 1 C53 CONECT C56 4 O54 H561 H562 H563 CONECT C60 4 N10 C61 H601 H602 CONECT C61 3 C60 C64 N67 CONECT C64 3 C61 N65 H64 CONECT N65 2 C64 C66 CONECT C66 3 N65 N67 H66 CONECT N67 3 C61 C66 C68 CONECT C68 4 N67 H681 H682 H683 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 END HET PB9 73 HETNAM PB9 methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl) HETNAM 2 PB9 methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsu HETNAM 3 PB9 lfonyl)amino]methyl}piperidine-1-carboxylate FORMUL PB9 C28 H33 N7 O4 S1 RESIDUE PBA 22 CONECT B 3 O1 O2 CA CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT CA 4 B CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PBA 22 HETNAM PBA PHENYLETHANE BORONIC ACID FORMUL PBA C8 H11 B1 O2 RESIDUE PBB 27 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C7 CONECT BR 1 C4 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 SG C1 H71 H72 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET PBB 27 HETNAM PBB S-(4-BROMOBENZYL)CYSTEINE FORMUL PBB C10 H12 Br1 N1 O2 S1 RESIDUE PBC 16 CONECT B 3 O1 O2 CA CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT CG1 3 CD1 CB1 HG1 CONECT CD1 3 CG1 CG2 HD1 CONECT CG2 3 CD1 CB2 HG2 CONECT CB2 3 CG2 CA HB2 CONECT CA 3 B CB2 CB1 CONECT CB1 3 CG1 CA HB1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HG2 1 CG2 CONECT HB2 1 CB2 CONECT HB1 1 CB1 END HET PBC 16 HETNAM PBC PHENYL BORONIC ACID FORMUL PBC C6 H7 B1 O2 RESIDUE PBD 42 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 OAQ HAB HABA HABB CONECT SAC 1 CAR CONECT CAD 3 CAG NAM HAD CONECT CAE 3 CAF CAS HAE CONECT CAF 3 CAE CAT HAF CONECT CAG 3 CAD NAV HAG CONECT CAH 3 NAM NAV HAH CONECT CAI 3 CAS CAU HAI CONECT CAJ 4 CAK CAL HAJ HAJA CONECT CAK 4 CAJ NAN HAK HAKA CONECT CAL 4 CAJ NAV HAL HALA CONECT NAM 2 CAD CAH CONECT NAN 3 CAK CAR HNAN CONECT NAO 3 CAR CAS HNAO CONECT OAP 2 CAA CAT CONECT OAQ 2 CAB CAU CONECT CAR 3 SAC NAN NAO CONECT CAS 3 CAE CAI NAO CONECT CAT 3 CAF OAP CAU CONECT CAU 3 CAI OAQ CAT CONECT NAV 3 CAG CAH CAL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET PBD 42 HETNAM PBD 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]t HETNAM 2 PBD hiourea FORMUL PBD C15 H20 N4 O2 S1 RESIDUE PBE 24 CONECT N 4 CD CA CE CF CONECT CD 4 N CG HD1 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CD CB HG1 HG2 CONECT CE 4 N HE1 HE2 HE3 CONECT CF 4 N HF1 HF2 HF3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HXT 1 OXT END HET PBE 24 HETSYN PBE PROLINE BETAINE HETNAM PBE 1,1-DIMETHYL-PROLINIUM FORMUL PBE C7 H14 N1 O2 1+ RESIDUE PBF 35 CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HCA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CN1 CONECT CN1 3 CZ ON2 CT CONECT ON2 1 CN1 CONECT CT 3 CN1 CI1 CI2 CONECT CI1 3 CT CK1 HI1 CONECT CI2 3 CT CK2 HI2 CONECT CK1 3 CI1 CL HK1 CONECT CK2 3 CI2 CL HK2 CONECT CL 3 CK1 CK2 HCL CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HK1 1 CK1 CONECT HK2 1 CK2 CONECT HCL 1 CL CONECT HXT 1 OXT END HET PBF 35 HETNAM PBF PARA-(BENZOYL)-PHENYLALANINE FORMUL PBF C16 H15 N1 O3 RESIDUE PBG 30 CONECT CHA 4 C1A N1 HHA2 HHA1 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 3 C3A NA H4A1 CONECT NA 3 C1A C4A HA CONECT C5A 4 C2A C6A H5A2 H5A1 CONECT C6A 3 C5A O1A O2A CONECT O1A 1 C6A CONECT O2A 2 C6A H2AO CONECT C7A 4 C3A C8A H7A2 H7A1 CONECT C8A 4 C7A C9A H8A2 H8A1 CONECT C9A 3 C8A O3A O4A CONECT O3A 1 C9A CONECT O4A 2 C9A H4AO CONECT N1 3 CHA H12 H11 CONECT HHA2 1 CHA CONECT HHA1 1 CHA CONECT H4A1 1 C4A CONECT HA 1 NA CONECT H5A2 1 C5A CONECT H5A1 1 C5A CONECT H2AO 1 O2A CONECT H7A2 1 C7A CONECT H7A1 1 C7A CONECT H8A2 1 C8A CONECT H8A1 1 C8A CONECT H4AO 1 O4A CONECT H12 1 N1 CONECT H11 1 N1 END HET PBG 30 HETSYN PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; POR HETSYN 2 PBG PHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRR HETSYN 3 PBG OLE-3-PROPANOIC ACID HETNAM PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PRO HETNAM 2 PBG PANOIC ACID FORMUL PBG C10 H14 N2 O4 RESIDUE PBH 84 CONECT C1 4 C1A C2D H1 H1A CONECT O2 2 C7 C12 CONECT C3 4 N4 C2D H3 H3A CONECT N4 3 C3 C1A C5D CONECT O4 2 C15 C17 CONECT N5 3 C28 C30 C31 CONECT O5 1 C5D CONECT N6 3 C32 C33 C34 CONECT C7 3 O2 C6D C8D CONECT C9 3 C8D C9A H9 CONECT N10 3 C11 C9A HN10 CONECT C11 4 N10 C1A H11 H11A CONECT C12 4 O2 H12 H12A H12B CONECT C13 4 O13 C14 H13 H13A CONECT O13 2 C13 C8D CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 O4 C14 H15 H15A CONECT C17 3 O4 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C1A 4 C1 N4 C11 H1AA CONECT C20 3 C18 C22 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C20 C21 C23 CONECT C23 3 C22 N30 N40 CONECT C24 3 C25 C26 N40 CONECT C25 3 C24 C27 N30 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 N5 C26 C29 CONECT C29 3 C27 C28 H29 CONECT C2D 4 C1 C3 H2D H2DA CONECT C30 4 N5 C32 H30 H30A CONECT N30 2 C23 C25 CONECT C31 4 N5 C33 H31 H31A CONECT C32 4 N6 C30 H32 H32A CONECT C33 4 N6 C31 H33 H33A CONECT C34 4 N6 H34 H34A H34B CONECT N40 3 C23 C24 HN40 CONECT C5A 3 C5D C6D C9A CONECT C5D 3 N4 O5 C5A CONECT C6D 3 C7 C5A H6D CONECT C8D 3 C7 C9 O13 CONECT C9A 3 C9 N10 C5A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1AA 1 C1A CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HN40 1 N40 CONECT H6D 1 C6D END HET PBH 84 HETNAM PBH (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H HETNAM 2 PBH -benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hex HETNAM 3 PBH ahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one FORMUL PBH C34 H40 N6 O4 RESIDUE PBI 34 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 HC3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HC3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PBI 34 HETNAM PBI [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHY HETNAM 2 PBI L)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE FORMUL PBI C13 H15 N3 O3 RESIDUE PBK 72 CONECT P 4 O2 O3 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C18 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C18 C19 CONECT O2 2 P C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C20 C21 CONECT O3 2 P H36 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C21 C22 CONECT O4 1 P CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C22 HN5 HN5A CONECT O5 2 P C13 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C14 C17 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C16 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C15 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 O1 O2 C11 CONECT C13 4 O5 C14 H13 H13A CONECT C14 4 O6 C13 C15 H14 CONECT C15 4 O8 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 N1 O6 C16 H17 CONECT C18 3 N1 N2 H18 CONECT C19 3 N2 C20 C22 CONECT C20 3 N1 N3 C19 CONECT C21 3 N3 N4 H21 CONECT C22 3 N4 N5 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 xxCONECT H36 1 O3 END HET PBK 72 HETNAM PBK 5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine FORMUL PBK C22 H36 N5 O8 P1 RESIDUE PBL 21 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O2 C3 O2' CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 O4' CONECT O4 2 C4 HO4 CONECT C5 4 C4 H5 H5A H5B CONECT O2' 2 C2 HO2' CONECT O4' 2 C4 HO4' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET PBL 21 HETNAM PBL pentane-2,2,4,4-tetrol FORMUL PBL C5 H12 O4 RESIDUE PBM 13 CONECT PB 3 C1 C2 C3 CONECT C1 4 PB H11 H12 H13 CONECT C2 4 PB H21 H22 H23 CONECT C3 4 PB H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PBM 13 HETNAM PBM TRIMETHYL LEAD ION FORMUL PBM C3 H9 Pb1 1+ RESIDUE PBN 26 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C1' H41 H42 CONECT C1' 3 C4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C1 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N END HET PBN 26 HETNAM PBN 4-PHENYLBUTYLAMINE FORMUL PBN C10 H15 N1 RESIDUE PBO 22 CONECT C10 4 C11 H103 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1' H17 CONECT N1' 2 C17 C18 CONECT C18 3 C14 N1' H18 CONECT O13 1 C13 CONECT H103 1 C10 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET PBO 22 HETNAM PBO 1-PYRIDIN-3-YLBUTAN-1-ONE FORMUL PBO C9 H11 N1 O1 RESIDUE PBP 17 CONECT CH 4 CR HH1 HH2 HH3 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 BR CONECT BR 1 CZ CONECT CR 3 CH CG O CONECT O 1 CR CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET PBP 17 HETNAM PBP 1-(4-BROMO-PHENYL)-ETHANONE FORMUL PBP C8 H7 Br1 O1 RESIDUE PBQ 21 CONECT CH 3 CR C3 BR14 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG C9 N11 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 C3 BR13 CONECT CR 3 CH CG O CONECT O 2 CR H CONECT C3 3 CH CE2 H3 CONECT C7 3 C8 N11 BR19 CONECT C8 3 C7 C9 BR18 CONECT C9 3 CD1 C8 BR17 CONECT N11 3 CD1 C7 H11 CONECT BR13 1 CE2 CONECT BR14 1 CH CONECT BR17 1 C9 CONECT BR18 1 C8 CONECT BR19 1 C7 CONECT H3 1 C3 CONECT HD2 1 CD2 CONECT H11 1 N11 CONECT H 1 O END HET PBQ 21 HETNAM PBQ PENTABROMOPSEUDILIN FORMUL PBQ C10 H4 Br5 N1 O1 RESIDUE PBR 13 CONECT BR1 1 C1 CONECT BR2 1 C2 CONECT BR3 1 C3 CONECT BR4 1 C4 CONECT BR5 1 C5 CONECT O1 2 C6 H1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 BR2 C1 C3 CONECT C3 3 BR3 C2 C4 CONECT C4 3 BR4 C3 C5 CONECT C5 3 BR5 C4 C6 CONECT C6 3 O1 C1 C5 CONECT H1 1 O1 END HET PBR 13 HETNAM PBR PENTABROMOPHENOL FORMUL PBR C6 H1 Br5 O1 RESIDUE PBS 105 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O32 C2 H3 CONECT O32 2 C3 H32 CONECT C2 4 C3 O1 C1 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N C H1 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C 4 C1 OC1 H1A H2A CONECT OC1 2 C CG1 CONECT CG1 4 OC1 OG CG2 HG1 CONECT OG 2 CG1 CG CONECT CG 4 OG CG5 CG4 HG CONECT CG5 4 CG OG6 HG51 HG52 CONECT OG6 2 CG5 HG6 CONECT CG4 4 CG OG5 CG3 HG4 CONECT OG5 2 CG4 HG5 CONECT CG3 4 CG4 OG4 CG2 HG3 CONECT OG4 2 CG3 H4 CONECT CG2 4 CG1 CG3 OG3 HG2 CONECT OG3 2 CG2 H5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H1A 1 C CONECT H2A 1 C CONECT HG1 1 CG1 CONECT HG 1 CG CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG6 1 OG6 CONECT HG4 1 CG4 CONECT HG5 1 OG5 CONECT HG3 1 CG3 CONECT H4 1 OG4 CONECT HG2 1 CG2 CONECT H5 1 OG3 END HET PBS 105 HETNAM PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY] HETNAM 2 PBS -2-AMINO-OCTADECANE-3,4-DIOL FORMUL PBS C32 H63 N1 O9 RESIDUE PBT 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 H5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H6C1 H6C2 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET PBT 38 HETNAM PBT [3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMI HETNAM 2 PBT DINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE FORMUL PBT C10 H17 N2 O8 P1 RESIDUE PBU 72 CONECT P1 4 O1 OP1 OP2 OP3 CONECT P4 4 O4 O41 O42 O43 CONECT P5 4 O5 O51 O52 O53 CONECT C3' 4 C2' OP1 H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C7 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT O1' 2 C1' C11 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 P1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H03 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 P4 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 P5 C5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 H06 CONECT C7 3 O2' O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H11 H12 H13 CONECT C11 3 O1' O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O41 1 P4 CONECT O42 2 P4 H42 CONECT O43 2 P4 H43 CONECT O51 1 P5 CONECT O52 2 P5 H52 CONECT O53 2 P5 H53 CONECT OP1 2 P1 C3' CONECT OP2 1 P1 CONECT OP3 2 P1 HP3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H02 1 O2 CONECT H3 1 C3 CONECT H03 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H06 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 xxCONECT H42 1 O42 xxCONECT H43 1 O43 xxCONECT H52 1 O52 xxCONECT H53 1 O53 xxCONECT HP3 1 OP3 END HET PBU 72 HETNAM PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDR HETNAM 2 PBU OXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY} HETNAM 3 PBU PROPANE-1,2-DIYL DIBUTANOATE FORMUL PBU C17 H33 O19 P3 RESIDUE PBX 15 CONECT BR 1 C4 CONECT C4 3 BR C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H1 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C2 O1 C6 CONECT O1 2 C1 H3 CONECT C6 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT H1 1 O3 CONECT H2 1 O2 CONECT H3 1 O1 CONECT H4 1 C6 CONECT H5 1 C5 END HET PBX 15 HETNAM PBX 4-bromobenzene-1,2,3-triol FORMUL PBX C6 H5 Br1 O3 RESIDUE PBZ 20 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT C7 3 N2 N3 C4 CONECT C4 3 C7 C3 C5 CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 HN11 HN12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PBZ 20 HETNAM PBZ P-AMINO BENZAMIDINE FORMUL PBZ C7 H10 N3 1+ RESIDUE PC 26 CONECT P1 4 O1 O3 O4 O2 CONECT O1 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT C5 4 N1 H51 H52 H53 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET PC 26 HETNAM PC PHOSPHOCHOLINE FORMUL PC C5 H15 N1 O4 P1 1+ RESIDUE PC0 42 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 4 C4 HL71 HL72 HL73 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL73 1 CL7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET PC0 42 HETNAM PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLP HETNAM 2 PC0 YRIDIN-2-YL)THIOUREA FORMUL PC0 C16 H19 F1 N4 O1 S1 RESIDUE PC1 142 CONECT O12 1 P CONECT P 4 O12 O14 O13 O11 CONECT O14 1 P CONECT O13 2 P C11 CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 C11 N H121 H122 CONECT N 4 C12 C13 C14 C15 CONECT C13 4 N H131 H132 H133 CONECT C14 4 N H141 H142 H143 CONECT C15 4 N H151 H152 H153 CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I END HET PC1 142 HETSYN PC1 3-SN-PHOSPHATIDYLCHOLINE HETNAM PC1 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC1 C44 H88 N1 O8 P1 RESIDUE PC2 143 CONECT C1 4 C2 O3P H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4P H42 H41 CONECT C5 4 C4 N H52 H51 CONECT C6 4 N H63 H62 H61 CONECT C7 4 N H73 H72 H71 CONECT C8 4 N H83 H82 H81 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 H283 H282 H281 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 H483 H482 H481 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H63 1 C6 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H283 1 C28 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H483 1 C48 CONECT H482 1 C48 CONECT H481 1 C48 xxCONECT HOP2 1 O2P END HET PC2 143 HETNAM PC2 DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE FORMUL PC2 C44 H89 N1 O8 P1 1+ RESIDUE PC3 85 CONECT CO3 4 N2B N4B N6B N8B CONECT C 3 C1 C2C C14 CONECT C1 3 C C2A C9 CONECT C2A 3 C1 N2B CA CONECT N2B 3 CO3 C2A C2C CONECT C2C 3 C N2B CD CONECT CA 3 C2A C4C HA CONECT C4C 3 CA C2 N4B CONECT C2 3 C4C C3 C12 CONECT C3 3 C2 C4A C8 CONECT C4A 3 C3 N4B CB CONECT N4B 3 CO3 C4C C4A CONECT CB 3 C4A C6C HB CONECT C6C 3 CB C4 N6B CONECT C4 3 C6C C5 C18 CONECT C5 3 C4 C6A C11 CONECT C6A 3 C5 N6B CC CONECT N6B 3 CO3 C6C C6A CONECT CC 3 C6A C8C HC CONECT C8C 3 CC C6 N8B CONECT C6 3 C8C C7 C16 CONECT C7 3 C6 C8A C10 CONECT C8A 3 C7 N8B CD CONECT N8B 3 CO3 C8C C8A CONECT CD 3 C2C C8A HD CONECT C8 4 C3 H81 H82 H83 CONECT C9 4 C1 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 C2 CX5 H121 H122 CONECT CX5 4 C12 C22 H221 H222 CONECT C14 4 C C15 H141 H142 CONECT C15 4 C14 C21 H151 H152 CONECT C16 4 C6 C17 H161 H162 CONECT C17 4 C16 C24 H171 H172 CONECT C18 4 C4 C19 H181 H182 CONECT C19 4 C18 C23 H192 H191 CONECT C21 3 C15 O1 O2 CONECT O1 1 C21 CONECT O2 2 C21 HO2 CONECT C22 3 CX5 O3 O22 CONECT O3 1 C22 CONECT O22 2 C22 HO22 CONECT C23 3 C19 O23 O4 CONECT O23 2 C23 HO32 CONECT O4 1 C23 CONECT C24 3 C17 O5 O6 CONECT O5 1 C24 CONECT O6 2 C24 HO6 CONECT HA 1 CA CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 CX5 CONECT H222 1 CX5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT HO2 1 O2 CONECT HO22 1 O22 CONECT HO32 1 O23 CONECT HO6 1 O6 END HET PC3 85 HETNAM PC3 COPROPORPHYRIN I CONTAINING CO(III) FORMUL PC3 C36 H36 Co1 N4 O8 RESIDUE PC4 5 CONECT PT 4 CL1 CL2 CL3 CL4 CONECT CL1 1 PT CONECT CL2 1 PT CONECT CL3 1 PT CONECT CL4 1 PT END HET PC4 5 HETNAM PC4 TETRACHLOROPLATINATE(II) FORMUL PC4 Cl4 Pt1 2- RESIDUE PC5 64 CONECT C14 4 C13 H141 H142 H143 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 C8 H91 H92 CONECT C8 4 C9 O5 C7 H8 CONECT O5 2 C8 C15 CONECT C15 3 O5 O8 C16 CONECT O8 1 C15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C7 4 C8 O1 H71 H72 CONECT O1 2 C7 P1 CONECT P1 4 O1 S2 S3 O4 CONECT S2 1 P1 CONECT S3 1 P1 CONECT O4 2 P1 C5 CONECT C5 4 O4 C4 H51 H52 CONECT C4 4 C5 N1 H41 H42 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PC5 64 HETNAM PC5 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE FORMUL PC5 C18 H36 N1 O6 P1 S2 RESIDUE PC6 145 CONECT OP2 1 P CONECT P 4 OP2 OP3 OP4 OP1 CONECT OP3 1 P CONECT OP4 2 P CE1 CONECT CE1 4 OP4 CE2 HE11 HE12 CONECT CE2 4 CE1 NM3 HE21 HE22 CONECT NM3 4 CE2 CM3 CM2 CM1 CONECT CM3 4 NM3 HM31 HM32 HM33 CONECT CM2 4 NM3 HM21 HM22 HM23 CONECT CM1 4 NM3 HM11 HM12 HM13 CONECT OP1 2 P C39 CONECT C39 4 OP1 C38 H391 H392 CONECT C38 4 C39 C40 O38 H38 CONECT C40 4 C38 O40 H401 H402 CONECT O40 2 C40 C26 CONECT C26 3 O40 O26 C27 CONECT O26 1 C26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 2 C38 C1 CONECT C1 3 O38 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PC6 145 HETNAM PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-O HETNAM 2 PC6 XO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE FORMUL PC6 C45 H90 N1 O8 P1 RESIDUE PC7 137 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO1P 1 O1P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PC7 137 HETSYN PC7 PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC HETNAM PC7 (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)M HETNAM 2 PC7 ETHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXID HETNAM 3 PC7 E FORMUL PC7 C42 H85 N1 O8 P1 1+ RESIDUE PC8 83 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 H31 H32 H33 CONECT O7 2 C7 C17 CONECT C17 3 O7 O8 C18 CONECT O8 1 C17 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C18 C20 H36 H37 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 H46 H47 H48 xxCONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C24 END HET PC8 83 HETNAM PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC8 C24 H49 N1 O8 P1 1+ RESIDUE PC9 137 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 BR2 C36 H37 CONECT BR2 1 C37 CONECT C36 4 C37 BR1 C35 H36 CONECT BR1 1 C36 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PC9 137 HETSYN PC9 6,7-DIBROMO-PHOSPHATIDYLCHOLINE HETNAM PC9 (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO- HETNAM 2 PC9 7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA HETNAM 3 PC9 N-1-AMINIUM 4-OXIDE FORMUL PC9 C42 H83 Br2 N1 O8 P1 1+ RESIDUE PCA 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 N CG OE CONECT OE 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PCA 16 HETNAM PCA PYROGLUTAMIC ACID FORMUL PCA C5 H7 N1 O3 RESIDUE PCB 34 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 O1 O2 CM CONECT O1 1 S CONECT O2 1 S CONECT CM 4 S HM1 HM2 HM3 CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' CL2' C3' CONECT CL2' 1 C2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' S' CONECT C5' 3 C4' CL5' C6' CONECT CL5' 1 C5' CONECT C6' 3 C1' C5' H6' CONECT S' 4 C4' O1' O2' CM' CONECT O1' 1 S' CONECT O2' 1 S' CONECT CM' 4 S' HM'1 HM'2 HM'3 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' END HET PCB 34 HETNAM PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHEN HETNAM 2 PCB YL FORMUL PCB C14 H10 Cl4 O4 S2 RESIDUE PCC 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 N CG OE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PCC 16 HETSYN PCC PYROGLUTAMIC ACID HETNAM PCC 5-OXOPROLINE FORMUL PCC C5 H7 N1 O3 RESIDUE PCD 74 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H42 H41 CONECT C1' 4 N1 C2D O4D H1' CONECT C2D 4 C1' O2' C3' H2' CONECT O2' 2 C2D H2O1 CONECT C3' 4 C2D C4D O3' H3' CONECT C4D 4 C3' O4D C5' H4D CONECT O4D 2 C1' C4D CONECT O3' 2 C3' H3O1 CONECT C5' 4 C4D O5' H5'2 H5'1 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' H102 H101 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' S8' C7' CONECT S8' 2 C8' MO CONECT C7' 3 C8' S7' C6' CONECT S7' 2 C7' MO CONECT C6' 4 C7' C7 N5' H6' CONECT C7 4 C6' O9' N8' H7 CONECT O9' 2 C9' C7 CONECT N5' 3 C6' C4A H5' CONECT C4A 3 N5' C4B C4' CONECT N8' 3 C7 C4B H8' CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' H2'2 H2'1 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' H4' CONECT OR1 3 MO HR11 HR12 CONECT OM2 1 MO CONECT OM1 1 MO CONECT H5 1 C5 CONECT H6 1 C6 CONECT H42 1 N4 CONECT H41 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2D CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H4D 1 C4D CONECT H3O1 1 O3' CONECT H5'2 1 C5' CONECT H5'1 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H102 1 C10 CONECT H101 1 C10 CONECT H9' 1 C9' CONECT H6' 1 C6' CONECT H7 1 C7 CONECT H5' 1 N5' CONECT H8' 1 N8' CONECT H2'2 1 N2' CONECT H2'1 1 N2' CONECT H4' 1 O4' CONECT HR11 1 OR1 CONECT HR12 1 OR1 END HET PCD 74 HETSYN PCD MOLYBDENUM COFACTOR; MOCO HETNAM PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MO HETNAM 2 PCD LYBDENUM(V) FORMUL PCD C19 H26 Mo1 N8 O16 P2 S2 RESIDUE PCE 44 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 HM1 HM2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 2 CB2 CD3 CONECT CD3 2 CG2 HD31 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD31 1 CD3 CONECT HXT 1 OXT END HET PCE 44 HETNAM PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC A HETNAM 2 PCE CID FORMUL PCE C15 H25 N1 O3 RESIDUE PCF 130 CONECT N 4 C12 C13 C14 C15 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C13 4 N H131 H132 H133 CONECT C14 4 N H141 H142 H143 CONECT C15 4 N H151 H152 H153 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C47 H301 H302 CONECT C47 4 C30 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET PCF 130 HETNAM PCF 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE FORMUL PCF C40 H80 N1 O8 P1 RESIDUE PCG 35 CONECT PA 4 O1A O2A O5' O3' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PA C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PCG 35 HETNAM PCG CYCLIC GUANOSINE MONOPHOSPHATE FORMUL PCG C10 H12 N5 O7 P1 RESIDUE PCH 43 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HCZ1 HCZ2 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH O1 HM1 HM2 CONECT O1 2 CM C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HCZ1 1 CZ CONECT HCZ2 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET PCH 43 HETNAM PCH 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL FORMUL PCH C15 H24 N2 O2 RESIDUE PCI 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 CL2 C4 CONECT CL2 1 C3 CONECT C4 3 C3 CL3 C5 CONECT CL3 1 C4 CONECT C5 3 C4 CL4 C6 CONECT CL4 1 C5 CONECT C6 3 C1 C5 CL5 CONECT CL5 1 C6 CONECT HO1 1 O1 END HET PCI 13 HETNAM PCI PENTACHLOROPHENOL FORMUL PCI C6 H1 Cl5 O1 RESIDUE PCJ 167 CONECT CB 4 SG CA HB1 HB2 CONECT SG 2 CB C1 CONECT C 4 O CA H1 H2A CONECT O 2 C HO CONECT N 3 CA C66 HN CONECT CA 4 CB C N HA CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C26 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C31 4 C32 H311 H312 H313 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT C51 4 C52 H511 H512 H513 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C59 C61 H601 H602 CONECT C61 4 C60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 3 N C65 O67 CONECT O67 1 C66 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HN 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2A 1 C CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PCJ 167 HETNAM PCJ (2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}P HETNAM 2 PCJ ROPANE-1,2-DIYL DIHEXADECANOATE FORMUL PCJ C54 H105 N1 O6 S1 RESIDUE PCK 143 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR4 C39 H40 CONECT BR4 1 C40 CONECT C39 4 C40 BR3 C38 H39 CONECT BR3 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 BR1 C20 H19 CONECT BR1 1 C19 CONECT C20 4 C19 BR2 C21 H20 CONECT BR2 1 C20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO1P 1 O1P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET PCK 143 HETSYN PCK TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,1 HETSYN 2 PCK 0-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE HETNAM PCK (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCT HETNAM 2 PCK ADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-T HETNAM 3 PCK RIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL PCK C44 H85 Br4 N1 O8 P1 1+ RESIDUE PCL 3 CONECT PT 2 CL1 CL2 CONECT CL1 1 PT CONECT CL2 1 PT END HET PCL 3 HETNAM PCL PLATINUM(II) DI-CHLORIDE FORMUL PCL Cl2 Pt1 RESIDUE PCM 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 C22 H19 CONECT N20 3 C9 C11 HN2 CONECT C21 4 C19 N41 H211 H212 CONECT C22 3 C19 O23 C42 CONECT O23 1 C22 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 C27 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 3 O31 O33 N43 CONECT O33 1 C32 CONECT C34 4 C35 C39 N43 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 3 C34 O40 N41 CONECT O40 1 C39 CONECT N41 3 C21 C39 C42 CONECT C42 4 C22 N41 H421 H422 CONECT N43 3 C32 C34 HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT H19 1 C19 CONECT HN2 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN4 1 N43 END HET PCM 85 HETNAM PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYL HETNAM 2 PCM METHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N FORMUL PCM C32 H42 N4 O7 RESIDUE PCN 45 CONECT O1 1 C1 CONECT C1 3 O1 C2 HC1 CONECT C2 4 C1 C3 N8 HC2 CONECT C3 4 C2 S4 N7 HC3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 H63O CONECT N7 3 C3 C6 HN7 CONECT N8 3 C2 C9 HN8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C10 C15 N18 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 2 C14 C17 CONECT N19 3 C17 H191 H192 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HC6 1 C6 CONECT H63O 1 O63 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H191 1 N19 CONECT H192 1 N19 END HET PCN 45 HETNAM PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMI HETNAM 2 PCN NO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC HETNAM 3 PCN ACID FORMUL PCN C14 H19 N5 O5 S2 RESIDUE PCO 38 CONECT C23 3 N19 C24 HC23 CONECT N19 3 C23 C17 HN19 CONECT C17 3 N19 C16 O18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 C10 O13 CONECT C10 4 C12 C7 O11 HC10 CONECT C7 4 C10 C6 C8 C9 CONECT C6 4 C7 O5 HC61 HC62 CONECT O5 2 C6 HO5 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 4 C7 HC91 HC92 HC93 CONECT O11 2 C10 HO11 CONECT O13 1 C12 CONECT O18 1 C17 CONECT C24 3 C23 S25 HC24 CONECT S25 2 C24 HS25 CONECT HC23 1 C23 CONECT HN19 1 N19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN14 1 N14 CONECT HC10 1 C10 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO5 1 O5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HO11 1 O11 CONECT HC24 1 C24 CONECT HS25 1 S25 END HET PCO 38 HETSYN PCO PANTOTHENOYLAMINOETHENETHIOL HETNAM PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3 HETNAM 2 PCO ,3-DIMETHYL-BUTYRAMIDE FORMUL PCO C11 H20 N2 O4 S1 RESIDUE PCP 37 CONECT C1 4 C2 C5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 CP H4 CONECT C5 4 C1 C4 H51 H52 CONECT CP 4 C4 OP HP1 HP2 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT OP 2 CP P CONECT P 4 OP O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO2 1 O2 CONECT HO3 1 O3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET PCP 37 HETSYN PCP CARBOXYLIC PRPP; CPRPP HETNAM PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA HETNAM 2 PCP -CYCLOPENTANE-METHANOL-5-PHOSPHATE FORMUL PCP C6 H15 O13 P3 RESIDUE PCQ 24 CONECT CL1 1 C3 CONECT CL2 1 C5 CONECT O1 2 C4 HO1 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H21 CONECT C3 3 CL1 C2 C4 CONECT C4 3 O1 C3 C5 CONECT C5 3 CL2 C4 C6 CONECT C6 3 C1 C5 H61 CONECT CL3 1 C3' CONECT CL4 1 C5' CONECT O1' 2 C4' HO1' CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 CL3 C2' C4' CONECT C4' 3 O1' C3' C5' CONECT C5' 3 CL4 C4' C6' CONECT C6' 3 C1' C5' H6'1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H61 1 C6 CONECT HO1' 1 O1' CONECT H2'1 1 C2' CONECT H6'1 1 C6' END HET PCQ 24 HETNAM PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL FORMUL PCQ C12 H6 Cl4 O2 RESIDUE PCR 16 CONECT CB 4 CG HB1 HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ HE11 CONECT CD2 3 CG CE2 HD21 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HD21 1 CD2 CONECT HE21 1 CE2 CONECT HO1 1 OH END HET PCR 16 HETNAM PCR P-CRESOL FORMUL PCR C7 H8 O1 RESIDUE PCS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CT CONECT CB 4 CA CG HB2 HB3 CONECT O 1 C CONECT CD1 3 CG CE1 HD1 CONECT CG 3 CB CD1 CD2 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CD1 CZ HE1 CONECT CT 4 C CL1 HT1 HT2 CONECT CL1 1 CT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HT1 1 CT CONECT HT2 1 CT END HET PCS 25 HETNAM PCS PHENYLALANYLMETHYLCHLORIDE FORMUL PCS C10 H12 Cl1 N1 O1 RESIDUE PCT 14 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 HN11 HN12 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PCT 14 HETNAM PCT PHOSPHONOACETAMIDE FORMUL PCT C2 H6 N1 O4 P1 RESIDUE PCU 89 CONECT CU 4 NA NB NC ND CONECT NA 3 CU C1A C4A CONECT C1A 3 NA C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 NA C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A NPA H8A CONECT NPA 3 C8A CMA C9A CONECT CMA 4 NPA HMA1 HMA2 HMA3 CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT NB 3 CU C1B C4B CONECT C1B 3 C5A NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 NB C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B NPB H8B CONECT NPB 3 C8B CMB C9B CONECT CMB 4 NPB HMB1 HMB2 HMB3 CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT NC 3 CU C1C C4C CONECT C1C 3 C5B NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 NC C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C NPC H8C CONECT NPC 3 C8C CMC C9C CONECT CMC 4 NPC HMC1 HMC2 HMC3 CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT ND 3 CU C1D C4D CONECT C1D 3 C5C ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 ND C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D C8D H7D CONECT C8D 3 C7D NPD H8D CONECT NPD 3 C8D CMD C9D CONECT CMD 4 NPD HMD1 HMD2 HMD3 CONECT C9D 3 NPD C0D H9D CONECT C0D 3 C6D C9D H0D CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H9A 1 C9A CONECT H0A 1 C0A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT H9B 1 C9B CONECT H0B 1 C0B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H9C 1 C9C CONECT H0C 1 C0C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H7D 1 C7D CONECT H8D 1 C8D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT H9D 1 C9D CONECT H0D 1 C0D END HET PCU 89 HETNAM PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN FORMUL PCU C44 H36 Cu1 N8 RESIDUE PCV 28 CONECT N1 3 C8 C7 C1 CONECT C8 3 N1 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C7 HC91 HC92 CONECT C7 4 N1 C9 HC71 HC72 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 4 C1 C4 O3 H22 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT N2 3 C5 HN21 HN22 CONECT O3 2 C2 HO3 CONECT C3 3 C1 O2 O4 CONECT O2 1 C3 CONECT O4 2 C3 HO4 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC1 1 C1 CONECT H22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET PCV 28 HETSYN PCV PROCLAVAMINIC ACID HETNAM PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACI HETNAM 2 PCV D FORMUL PCV C8 H14 N2 O4 RESIDUE PCW 139 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 xxCONECT H1P 1 O1P END HET PCW 139 HETSYN PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTA HETSYN 2 PCW DECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMI HETSYN 3 PCW NIUM-4-OXIDE HETNAM PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PCW C44 H85 N1 O8 P1 1+ RESIDUE PCX 32 CONECT N1 3 C1 C8 C7 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C4 N2 H5C1 H5C2 CONECT N2 3 C5 C6 H2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H3N1 H3N2 CONECT N4 2 C6 HN1 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HA CONECT C8 3 N1 C9 O4 CONECT C9 4 C8 C7 H9C1 H9C2 CONECT O4 1 C8 CONECT C7 4 N1 C9 H7C1 H7C2 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2 1 N2 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 O2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HN1 1 N4 END HET PCX 32 HETNAM PCX DEOXYGUANIDINOPROCLAVAMINIC ACID FORMUL PCX C9 H16 N4 O3 RESIDUE PCY 78 CONECT C1 3 N2 N4 O5 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C6 C7 C8 CONECT N4 3 C1 C9 C10 CONECT O5 1 C1 CONECT C6 4 C3 C11 O12 H6 CONECT C7 4 C3 C13 O14 C15 CONECT C8 4 C3 N16 C17 H8 CONECT C9 4 N4 H91 H92 H93 CONECT C10 4 N4 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT O12 2 C6 H12 CONECT C13 4 C7 H131 H132 H133 CONECT O14 2 C7 H14 CONECT C15 4 C7 C17 C18 O19 CONECT N16 3 C8 H161 H162 CONECT C17 4 C8 C15 N20 H17 CONECT C18 4 C15 O21 H181 H182 CONECT O19 2 C15 H19 CONECT N20 3 C17 C22 H20 CONECT O21 2 C18 C23 CONECT C22 3 N20 C24 C25 CONECT C23 3 O21 O26 C27 CONECT C24 3 C22 C28 H24 CONECT C25 3 C22 C29 H25 CONECT O26 1 C23 CONECT C27 3 C23 C30 C31 CONECT C28 3 C24 C32 C33 CONECT C29 3 C25 C33 H29 CONECT C30 3 C27 C34 C35 CONECT C31 3 C27 O36 C37 CONECT C32 3 C28 C38 O39 CONECT C33 3 C28 C29 H33 CONECT C34 4 C30 H341 H342 H343 CONECT C35 3 C30 C40 H35 CONECT O36 2 C31 H36 CONECT C37 3 C31 C40 H37 CONECT C38 4 C32 H381 H382 H383 CONECT O39 1 C32 CONECT C40 3 C35 C37 H40 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 O14 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H40 1 C40 END HET PCY 78 HETNAM PCY de-6-MSA-pactamycin FORMUL PCY C28 H38 N4 O8 RESIDUE PCZ 41 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 N8 H2 CONECT C3 4 C2 N7 S1 H3 CONECT C5 3 C51 C52 C6 CONECT C51 3 C5 H511 H512 CONECT C52 4 C5 S1 H521 H522 CONECT C6 3 C5 C61 N7 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 H63 CONECT N7 2 C3 C6 CONECT N8 3 C2 C9 H8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C10 C15 N18 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 2 C14 C17 CONECT N19 3 C17 H191 H192 CONECT S1 2 C3 C52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H63 1 O63 CONECT H8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H1 1 C1 END HET PCZ 41 HETSYN PCZ CEFOTAXIME PRODUCT, OPEN FORM; PCNOTAXIME GROUP HETNAM PCZ (2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(m HETNAM 2 PCZ ethoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6 HETNAM 3 PCZ -dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL PCZ C14 H15 N5 O5 S2 RESIDUE PD 1 END HET PD 1 HETNAM PD PALLADIUM ION FORMUL PD Pd1 2+ RESIDUE PD1 79 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 N1 H21A H22 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 N1 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 N2 N3 N4 CONECT C10 3 C11 N3 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 N4 N5 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N5 N6 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O1 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O2 CONECT C21 3 C16 C20 H21 CONECT C22 4 O1 H221 H222 H223 CONECT C23 4 O2 H231 H232 H233 CONECT C24 3 N6 N7 O3 CONECT C25 4 C26 C27 C28 N7 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 H281 H282 H283 CONECT N1 3 C2 C4 C5 CONECT N2 3 C8 C9 HN2 CONECT N3 2 C9 C10 CONECT N4 2 C9 C12 CONECT N5 2 C12 C15 CONECT N6 3 C15 C24 HN6 CONECT N7 3 C24 C25 HN7 CONECT O1 2 C18 C22 CONECT O2 2 C20 C23 CONECT O3 1 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET PD1 79 HETSYN PD1 PD 173074 HETNAM PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAM HETNAM 2 PD1 INO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA FORMUL PD1 C28 H41 N7 O3 RESIDUE PD2 17 CONECT O42 1 C41 CONECT C41 3 O42 O41 C4 CONECT O41 2 C41 H41 CONECT C4 3 C41 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C21 CONECT N1 2 C6 C2 CONECT C21 3 C2 O21 O22 CONECT O21 1 C21 CONECT O22 2 C21 H22 CONECT H41 1 O41 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H22 1 O22 END HET PD2 17 HETNAM PD2 PYRIDINE-2,4-DICARBOXYLIC ACID FORMUL PD2 C7 H5 N1 O4 RESIDUE PD3 60 CONECT C4 3 C5 N3 NBI CONECT C5 3 C4 C6 CBE CONECT C6 3 C5 N1 NAA CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAQ 4 CAO CBH HAQ HAQA CONECT CAO 4 CAQ CAP HAO HAOA CONECT CAP 4 CAO CAR HAP HAPA CONECT CAR 4 CAP CBH HAR HARA CONECT CBH 4 CAQ CAR NBI HBH CONECT NBI 3 C4 CBH NAV CONECT NAV 2 NBI CBE CONECT C2 3 N1 N3 H2 CONECT NAA 3 C6 HNAA HNAB CONECT CBE 3 C5 NAV CAS CONECT CAS 4 CBE CAZ HAS HASA CONECT CAZ 3 CAS CAM CAH CONECT CAM 3 CAZ CBB HAM CONECT CAH 3 CAZ CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CBB HAI CONECT CBB 3 CAM CAI NAW CONECT NAW 3 CBB CAY HNAW CONECT CAY 3 NAW OAB NAX CONECT OAB 1 CAY CONECT NAX 3 CAY CBC HNAX CONECT CBC 3 NAX CAN CAJ CONECT CAN 3 CBC CBD HAN CONECT CAJ 3 CBC CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CBD HAK CONECT CBD 3 CAN CAK CBJ CONECT CBJ 4 CBD FAD FAE FAC CONECT FAD 1 CBJ CONECT FAE 1 CBJ CONECT FAC 1 CBJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBH 1 CBH CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK END HET PD3 60 HETNAM PD3 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidi HETNAM 2 PD3 n-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL PD3 C25 H24 F3 N7 O1 RESIDUE PD4 66 CONECT C 3 C1 N C13 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 N N2 CONECT N 2 C C4 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 N3 CONECT C6 3 C5 N2 O CONECT N2 3 C4 C6 C18 CONECT O 1 C6 CONECT N3 3 C5 C7 HN3 CONECT C7 4 N3 C8 H7 H7A CONECT C8 4 C7 N4 H8 H8A CONECT N4 3 C8 C9 C12 CONECT C9 4 N4 C10 H9 H9A CONECT C10 4 C9 O1 H10 H10A CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 N4 C11 H12 H12A CONECT C13 3 C C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 O2 CONECT N5 2 C16 C17 CONECT C17 3 C13 N5 H17 CONECT C18 4 N2 C19 H18 H18A CONECT O2 2 C16 C23 CONECT C19 4 C18 O3 H19 H19A CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 O2 H23 H23A H23B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET PD4 66 HETNAM PD4 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)ami HETNAM 2 PD4 no]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one FORMUL PD4 C24 H32 N6 O4 RESIDUE PD5 53 CONECT C4 3 C5 N3 NBF CONECT C5 3 C4 C6 CBB CONECT C6 3 C5 N1 NAC CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBE HAA HAAA HAAB CONECT CBE 4 CAA CAB NBF HBE CONECT CAB 4 CBE HAB HABA HABB CONECT NBF 3 C4 CBE NAS CONECT NAS 2 NBF CBB CONECT C2 3 N1 N3 H2 CONECT NAC 3 C6 HNAC HNAA CONECT CBB 3 C5 NAS CAZ CONECT CAZ 3 CBB CAO CAN CONECT CAO 3 CAZ CAM HAO CONECT CAM 3 CAO CAX HAM CONECT CAN 3 CAZ CAL HAN CONECT CAL 3 CAN CAX HAL CONECT CAX 3 CAM CAL NAT CONECT NAT 3 CAX CAV HNAT CONECT CAV 3 NAT OAD NAU CONECT OAD 1 CAV CONECT NAU 3 CAV CAY HNAU CONECT CAY 3 NAU CAP CAJ CONECT CAP 3 CAY CBA HAP CONECT CAJ 3 CAY CAH HAJ CONECT CAH 3 CAJ CAK HAH CONECT CAK 3 CAH CBA HAK CONECT CBA 3 CAP CAK CBG CONECT CBG 4 CBA FAF FAG FAE CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT FAE 1 CBG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBE 1 CBE CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT H2 1 C2 CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HNAT 1 NAT CONECT HNAU 1 NAU CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAK 1 CAK END HET PD5 53 HETSYN PD5 1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3 HETSYN 2 PD5 -yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea HETNAM PD5 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrim HETNAM 2 PD5 idin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL PD5 C22 H20 F3 N7 O1 RESIDUE PD6 41 CONECT N3 3 C7 C8 C1 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 N10 N11 CONECT C6 3 C2 C12 O13 CONECT C7 3 N3 C12 H7 CONECT C8 4 N3 C14 H8 H8A CONECT C15 3 C17 C9 C18 CONECT C17 3 C15 C20 H17 CONECT C20 3 C17 C22 H20 CONECT C21 3 C22 C18 H21 CONECT C22 3 C20 C21 H22 CONECT C1 3 N3 C4 C2 CONECT C2 3 C5 C6 C1 CONECT C9 3 C4 C15 N10 CONECT N10 2 C5 C9 CONECT N11 3 C5 HN11 HN1A CONECT C12 3 C6 C7 H12 CONECT O13 1 C6 CONECT C14 4 C8 C16 H14 H14A CONECT C16 4 C14 C19 H16 H16A CONECT C18 3 C15 C21 H18 CONECT C19 4 C16 H19 H19A H19B CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET PD6 41 HETNAM PD6 5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one FORMUL PD6 C18 H19 N3 O1 RESIDUE PD7 59 CONECT O'' 1 C'' CONECT C'' 3 O'' C1'' O3 CONECT C1'' 4 C'' C2'' H1'' H1AA CONECT C2'' 4C1'' C3'' H2'' H2AA CONECT C3'' 4C2'' C4'' H3'' H3AA CONECT C4'' 4C3'' C5'' H4'' H4AA CONECT C5'' 4C4'' C6'' H5'' H5AA CONECT C6'' 4C5'' H6'' H6AA H6AB CONECT O3 2 C'' C3 CONECT C3 4 O3 C2 H3 H3A CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H1 H1A CONECT O3P 2 C1 P CONECT P 4 O3P O4P O1P O2P CONECT O4P 2 P HO4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O2 2 C2 C' CONECT C' 3 O2 O' C1' CONECT O' 1 C' CONECT C1' 4 C' C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT H1'' 1C1'' CONECT H1AA 1C1'' CONECT H2'' 1C2'' CONECT H2AA 1C2'' CONECT H3'' 1C3'' CONECT H3AA 1C3'' CONECT H4'' 1C4'' CONECT H4AA 1C4'' CONECT H5'' 1C5'' CONECT H5AA 1C5'' CONECT H6'' 1C6'' CONECT H6AA 1C6'' CONECT H6AB 1C6'' CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 xxCONECT HO4P 1 O4P xxCONECT HO2P 1 O2P CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET PD7 59 HETNAM PD7 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate FORMUL PD7 C17 H33 O8 P1 RESIDUE PD8 40 CONECT O1 1 C2 CONECT C2 3 O1 N3 C23 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N5 N6 CONECT N5 3 C4 H5N1 H5N2 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 C23 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 N22 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O19 O27 CONECT O19 1 C17 CONECT C20 3 C16 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N22 2 C10 C23 CONECT C23 3 C2 C7 N22 CONECT P23 4 O24 O25 O26 O27 CONECT O24 2 P23 HO2 CONECT O25 1 P23 CONECT O26 2 P23 HO1 CONECT O27 2 C17 P23 CONECT H3 1 N3 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 xxCONECT HO1 1 O26 xxCONECT HO2 1 O24 END HET PD8 40 HETNAM PD8 PHOSPHORYLATED DIHYDROPTEROATE FORMUL PD8 C14 H13 N6 O6 P1 RESIDUE PDA 38 CONECT N 3 C4A CA HN CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HOA CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HN 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HOA 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HO2 1 OP2 xxCONECT HO3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO 1 O END HET PDA 38 HETSYN PDA PYRIDOXYL-ALANINE-5-PHOSPHATE HETNAM PDA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PDA LMETHYL)-AMINO]-PROPIONIC ACID FORMUL PDA C11 H17 N2 O7 P1 RESIDUE PDB 36 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT F5 1 C21 CONECT C6 3 C5 C7 H4 CONECT F6 1 C21 CONECT C7 3 C2 C6 N8 CONECT F7 1 C21 CONECT N8 3 C7 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H5 CONECT C11 3 N8 C12 N13 CONECT C12 3 C10 C11 C16 CONECT N13 3 C11 C14 H6 CONECT C14 3 N13 N15 C18 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 O17 CONECT O17 1 C16 CONECT C18 4 C14 C19 H7 H8 CONECT C19 4 C18 C20 C21 H9 CONECT C20 4 C19 H10 H11 H12 CONECT C21 4 F5 F6 F7 C19 CONECT CL1 1 C2 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 N13 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 END HET PDB 36 HETNAM PDB 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylprop HETNAM 2 PDB yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL PDB C15 H12 Cl1 F3 N4 O1 RESIDUE PDC 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C8 CONECT C7 3 C2 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT C8 3 C6 O3 O4 CONECT O3 1 C8 CONECT O4 2 C8 HO4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET PDC 17 HETSYN PDC DIPICOLINIC ACID HETNAM PDC PYRIDINE-2,6-DICARBOXYLIC ACID FORMUL PDC C7 H5 N1 O4 RESIDUE PDD 38 CONECT N 3 C4A CA H CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PDD 38 HETNAM PDD N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE FORMUL PDD C11 H17 N2 O7 P1 RESIDUE PDE 41 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN2 CONECT O6 1 C11 CONECT C12 4 N2 C1D C13 H12 CONECT C1D 4 C12 H1D1 H1D2 H1D3 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C4 3 C5 C3 N1 CONECT C5 3 C6 C4 HC5 CONECT C3 3 C2 C4 HC3 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 xxCONECT HO2 1 O2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT HO8 1 O8 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 END HET PDE 41 HETNAM PDE PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE FORMUL PDE C13 H17 N2 O8 P1 RESIDUE PDG 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CBA CA HAA CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 3 CGA OE1 OE2 CONECT OE1 2 CDA HE1 CONECT OE2 1 CDA CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET PDG 44 HETSYN PDG N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PDG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PDG 4-YL}METHYL)-D-GLUTAMIC ACID FORMUL PDG C13 H19 N2 O9 P1 RESIDUE PDH 24 CONECT C 4 O CA H1 H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA HN H CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HN 1 N CONECT H 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PDH 24 HETSYN PDH D-PHENYLALANINOL HETNAM PDH (2S)-2-AMINO-3-PHENYL-1-PROPANOL FORMUL PDH C9 H13 N1 O1 RESIDUE PDI 18 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P OA CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT OA 2 P CA CONECT CA 4 OA CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG HG1 HG2 CONECT OG 2 CG HGT xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HGT 1 OG END HET PDI 18 HETNAM PDI PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER FORMUL PDI C3 H9 O5 P1 RESIDUE PDJ 120 CONECT CB 4 SG CA HB1 HB2 CONECT SG 2 CB C1 CONECT C 4 O CA H1 H2A CONECT O 2 C HO CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C26 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C31 4 C32 H311 H312 H313 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2A 1 C CONECT HO 1 O CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PDJ 120 HETNAM PDJ (2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2- HETNAM 2 PDJ DIYL DIHEXADECANOATE FORMUL PDJ C38 H75 N1 O5 S1 RESIDUE PDK 156 CONECT C 3 O CA OXT CONECT N 3 CA CBP CBQ CONECT O 1 C CONECT CA 4 C N H1A H2A CONECT C43 4 C44 C42 H143 H243 CONECT C44 4 C43 CBE H144 H244 CONECT C58 4 C59 CAX H158 H258 CONECT C59 4 C58 C39 H159 H259 CONECT OAD 1 CCG CONECT OAE 2 CCH H12 CONECT OAF 1 CCI CONECT OAG 1 CCJ CONECT OAH 1 CCK CONECT OAI 1 CCL CONECT OAJ 1 PCQ CONECT OAL 2 CCG H13 CONECT OAM 1 CCH CONECT OAN 2 CCI H14 CONECT OAO 2 PCQ H1 CONECT CAX 4 C58 CAZ H1AX H2AX CONECT CAZ 4 CAX CBB H1AZ H2AZ CONECT CBB 4 CAZ CBD H1BB H2BB CONECT CBD 4 CBB CBF H1BD H2BD CONECT CBE 4 C44 CBG H1BE H2BE CONECT CBF 4 CBD CBH H1BF H2BF CONECT CBG 4 CBE CBI H1BG H2BG CONECT CBH 4 CBF CBJ H1BH H2BH CONECT CBI 4 CBG CBK H1BI H2BI CONECT CBJ 4 CBH CBN H1BJ H2BJ CONECT CBK 4 CBI CBO H1BK H2BK CONECT CBL 4 CBM NCA H1BL H2BL CONECT CBM 4 CBL OCC H1BM H2BM CONECT CBN 4 CBJ CCK H1BN H2BN CONECT CBO 4 CBK CCL H1BO H2BO CONECT CBP 4 N CBR H1BP H2BP CONECT CBQ 4 N CBS H1BQ H2BQ CONECT CBR 4 CBP NCO H1BR H2BR CONECT CBS 4 CBQ NCP H1BS H2BS CONECT CBT 4 OCB CCM H1BT H2BT CONECT CBU 4 OCD CCM H1BU H2BU CONECT CBW 4 CCG NCO H1BW H2BW CONECT CBX 4 CCH NCO H1BX H2BX CONECT CBY 4 CCI NCP H1BY H2BY CONECT CBZ 4 CCJ NCP H1BZ H2BZ CONECT NCA 3 CBL CCJ HNCA CONECT OCB 2 CBT CCK CONECT OCC 2 CBM PCQ CONECT OCD 2 CBU PCQ CONECT OCE 2 CCL CCM CONECT CCG 3 OAD OAL CBW CONECT CCH 3 OAE OAM CBX CONECT CCI 3 OAF OAN CBY CONECT CCJ 3 OAG CBZ NCA CONECT CCK 3 OAH CBN OCB CONECT CCL 3 OAI CBO OCE CONECT CCM 4 CBT CBU OCE HCM CONECT NCO 3 CBR CBW CBX CONECT NCP 3 CBS CBY CBZ CONECT PCQ 4 OAJ OAO OCC OCD CONECT OXT 2 C H67 CONECT C39 4 C59 C40 H68 H69 CONECT C40 4 C39 C41 H70 H71 CONECT C41 4 C40 H72 H73 H74 CONECT C42 4 C43 C431 H75 H76 CONECT C431 4 C42 C441 H77 H78 CONECT C441 4C431 C45 H79 H80 CONECT C45 4C441 C46 H81 H82 CONECT C46 4 C45 C47 H83 H84 CONECT C47 4 C46 H85 H86 H87 CONECT H1 1 OAO CONECT H1A 1 CA CONECT H2A 1 CA CONECT H143 1 C43 CONECT H243 1 C43 CONECT H144 1 C44 CONECT H244 1 C44 CONECT H158 1 C58 CONECT H258 1 C58 CONECT H159 1 C59 CONECT H259 1 C59 CONECT H12 1 OAE CONECT H13 1 OAL CONECT H14 1 OAN CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT H1BB 1 CBB CONECT H2BB 1 CBB CONECT H1BD 1 CBD CONECT H2BD 1 CBD CONECT H1BE 1 CBE CONECT H2BE 1 CBE CONECT H1BF 1 CBF CONECT H2BF 1 CBF CONECT H1BG 1 CBG CONECT H2BG 1 CBG CONECT H1BH 1 CBH CONECT H2BH 1 CBH CONECT H1BI 1 CBI CONECT H2BI 1 CBI CONECT H1BJ 1 CBJ CONECT H2BJ 1 CBJ CONECT H1BK 1 CBK CONECT H2BK 1 CBK CONECT H1BL 1 CBL CONECT H2BL 1 CBL CONECT H1BM 1 CBM CONECT H2BM 1 CBM CONECT H1BN 1 CBN CONECT H2BN 1 CBN CONECT H1BO 1 CBO CONECT H2BO 1 CBO CONECT H1BP 1 CBP CONECT H2BP 1 CBP CONECT H1BQ 1 CBQ CONECT H2BQ 1 CBQ CONECT H1BR 1 CBR CONECT H2BR 1 CBR CONECT H1BS 1 CBS CONECT H2BS 1 CBS CONECT H1BT 1 CBT CONECT H2BT 1 CBT CONECT H1BU 1 CBU CONECT H2BU 1 CBU CONECT H1BW 1 CBW CONECT H2BW 1 CBW CONECT H1BX 1 CBX CONECT H2BX 1 CBX CONECT H1BY 1 CBY CONECT H2BY 1 CBY CONECT H1BZ 1 CBZ CONECT H2BZ 1 CBZ CONECT HNCA 1 NCA CONECT HCM 1 CCM CONECT H67 1 OXT CONECT H68 1 C39 CONECT H69 1 C39 CONECT H70 1 C40 CONECT H71 1 C40 CONECT H72 1 C41 CONECT H73 1 C41 CONECT H74 1 C41 CONECT H75 1 C42 CONECT H76 1 C42 CONECT H77 1C431 CONECT H78 1C431 CONECT H79 1C441 CONECT H80 1C441 CONECT H81 1 C45 CONECT H82 1 C45 CONECT H83 1 C46 CONECT H84 1 C46 CONECT H85 1 C47 CONECT H86 1 C47 CONECT H87 1 C47 END HET PDK 156 HETSYN PDK PE-DTPA HETNAM PDK (10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carb HETNAM 2 PDK oxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetrad HETNAM 3 PDK ecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosa HETNAM 4 PDK n-1-oic acid 10-oxide FORMUL PDK C47 H87 N4 O17 P1 RESIDUE PDL 38 CONECT N 3 C4A CA H CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PDL 38 HETNAM PDL N-(5'-PHOSPHOPYRIDOXYL)-L-ALANINE FORMUL PDL C11 H17 N2 O7 P1 RESIDUE PDM 37 CONECT CP1 3 CP2 CP6 NP1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 NP2 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT CP7 4 CP8 NP2 OP3 HP7 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 C10 HP91 HP92 CONECT C10 3 CP9 OP4 OP5 CONECT C11 3 NP1 OP1 C12 CONECT NP1 3 CP1 C11 C14 CONECT NP2 3 CP4 CP7 HP2N CONECT OP1 1 C11 CONECT OP2 1 C14 CONECT OP3 2 CP7 HP3O CONECT OP4 2 C10 HP4O CONECT OP5 1 C10 CONECT C12 4 C11 C13 H121 H122 CONECT C14 3 NP1 OP2 C13 CONECT C13 4 C12 C14 H131 H132 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HP7 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP2N 1 NP2 CONECT HP3O 1 OP3 CONECT HP4O 1 OP4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET PDM 37 HETSYN PDM PARA-PHENYL DIMALEMIDE HETNAM PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY HETNAM 2 PDM -BUTYRIC ACID FORMUL PDM C14 H16 N2 O5 RESIDUE PDN 52 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 3 C20 O5 HC12 CONECT O1 1 C3 CONECT O2 1 C11 CONECT O3 2 C17 HO3 CONECT O4 2 C20 HO4 CONECT O5 2 C21 HO5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC12 1 C21 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET PDN 52 HETSYN PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRI HETSYN 2 PDN ONE; 1-CORTISONE; DEHYDROCORTISONE HETNAM PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE FORMUL PDN C21 H26 O5 RESIDUE PDO 13 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET PDO 13 HETNAM PDO 1,3-PROPANDIOL FORMUL PDO C3 H8 O2 RESIDUE PDP 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O5A H5A1 H5A2 CONECT O5A 2 C5A PA CONECT PA 4 O5A O1A O3A O2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT O2A 2 PA HOA2 CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET PDP 31 HETNAM PDP PYRIDOXAL-5'-DIPHOSPHATE FORMUL PDP C8 H11 N1 O9 P2 RESIDUE PDQ 50 CONECT C1 3 O2 C3 N17 CONECT O2 1 C1 CONECT C3 3 C1 C4 C12 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 F7 C8 CONECT F7 1 C6 CONECT C8 3 C6 C10 N33 CONECT C10 3 C8 C12 C29 CONECT C12 3 C3 C10 N13 CONECT N13 3 C12 C15 C18 CONECT C15 3 N13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C1 C15 N26 CONECT C18 4 N13 C20 C23 H18 CONECT C20 4 C18 C23 H20 H20A CONECT C23 4 C18 C20 H23 H23A CONECT N26 3 N17 HN26 HN2A CONECT C29 4 C10 H29 H29A H29B CONECT N33 3 C8 C34 C42 CONECT C34 4 N33 C37 H34 H34A CONECT C37 4 C34 C39 C45 H37 CONECT C39 4 C37 C42 H39 H39A CONECT C42 4 N33 C39 H42 H42A CONECT C45 4 C37 C47 N51 H45 CONECT C47 4 C45 H47 H47A H47B CONECT N51 3 C45 HN51 HN5A CONECT H4 1 C4 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT HN51 1 N51 CONECT HN5A 1 N51 END HET PDQ 50 HETNAM PDQ 3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1 HETNAM 2 PDQ -cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-di HETNAM 3 PDQ one FORMUL PDQ C18 H24 F1 N5 O2 RESIDUE PDR 39 CONECT CL 1 C18 CONECT C1 3 C2 N6 C7 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O23 CONECT C5 3 C4 N6 O21 CONECT N6 2 C1 C5 CONECT C7 3 C1 C8 C13 CONECT C8 3 C7 N9 H8 CONECT N9 3 C2 C8 C20 CONECT C10 3 C11 C14 C18 CONECT C11 3 C10 N12 N17 CONECT N12 3 C11 C13 HN12 CONECT C13 3 C7 N12 C14 CONECT C14 3 C10 C13 H14 CONECT C15 3 C16 C18 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C11 C16 CONECT C18 3 CL C10 C15 CONECT C20 4 N9 H20 H20A H20B CONECT O21 2 C5 C22 CONECT C22 4 O21 H22 H22A H22B CONECT O23 2 C4 C24 CONECT C24 4 O23 H24 H24A H24B CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET PDR 39 HETNAM PDR 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethox HETNAM 2 PDR y-1-methyl-1H-pyrrolo[3,2-b]pyridine FORMUL PDR C17 H15 Cl1 N4 O2 RESIDUE PDS 61 CONECT O14 1 C6 CONECT C6 3 O14 N13 C2 CONECT N13 3 C6 C12 HN13 CONECT C12 3 N13 O20 C5 CONECT O20 1 C12 CONECT C2 3 C6 C5 C1 CONECT C5 3 C12 C2 C11 CONECT C11 3 C5 C18 C19 CONECT C18 3 C11 C24 C23 CONECT C24 3 C18 C29 H24 CONECT C29 3 C24 C31 H29 CONECT C31 3 C29 C28 H31 CONECT C28 3 C31 C23 H28 CONECT C23 3 C18 C28 N25 CONECT N25 3 C23 C19 HN25 CONECT C19 3 C11 N25 C26 CONECT C26 4 C19 H261 H262 H263 CONECT C1 3 C2 C3 C4 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C16 H8 CONECT C16 3 C8 C21 H16 CONECT C7 3 C3 C15 N9 CONECT C15 3 C7 C21 H15 CONECT C21 3 C16 C15 H21 CONECT N9 3 C7 C4 C17 CONECT C4 3 C1 N9 C10 CONECT C10 4 C4 H101 H102 H103 CONECT C17 4 N9 C22 H171 H172 CONECT C22 4 C17 C27 H221 H222 CONECT C27 4 C22 N30 H271 H272 CONECT N30 3 C27 C32 C33 CONECT C32 4 N30 H321 H322 H323 CONECT C33 4 N30 H331 H332 H333 CONECT HN13 1 N13 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H28 1 C28 CONECT HN25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET PDS 61 HETNAM PDS 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}- HETNAM 2 PDS 4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL PDS C27 H28 N4 O2 RESIDUE PDT 13 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT C3 4 C2 S2 H31 H32 CONECT S2 2 C3 HS2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HS2 1 S2 END HET PDT 13 HETNAM PDT 1,3-PROPANEDITHIOL FORMUL PDT C3 H8 S2 RESIDUE PDU 42 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A C5M H5B1 H5B2 CONECT C5M 4 C5B H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET PDU 42 HETNAM PDU 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE FORMUL PDU C12 H19 N2 O8 P1 RESIDUE PDV 10 CONECT O7 1 V2 CONECT O3 2 V2 V1 CONECT O6 2 V2 HO6 CONECT O5 1 V2 CONECT O4 2 V2 V1 CONECT V1 4 O3 O4 O1 O2 CONECT O1 1 V1 CONECT O2 1 V1 CONECT HO6 1 O6 END HET PDV 10 HETNAM PDV Divanadate ion FORMUL PDV H1 O7 V2 4- RESIDUE PDW 20 CONECT CM 4 OXT HM1 HM2 HM3 CONECT O 1 C CONECT CG 4 CB CD HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CD 4 CG N HD2 HD3 CONECT OXT 2 CM C CONECT C 3 O OXT CA CONECT CA 4 CB C N HA CONECT N 3 CD CA H CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HA 1 CA CONECT H 1 N END HET PDW 20 HETNAM PDW methyl D-prolinate FORMUL PDW C6 H11 N1 O2 RESIDUE PDX 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HA CONECT O2 2 C2 S CONECT O3 2 C3 S' CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H3S CONECT O1X 1 S' CONECT O2X 1 S' CONECT O3X 2 S' HO' CONECT S 4 O2 O1S O2S O3S CONECT S' 4 O3 O1X O2X O3X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O1 CONECT HB 1 O4 CONECT H6 1 O6 CONECT H3S 1 O3S CONECT HO' 1 O3X END HET PDX 32 HETNAM PDX 2,3-DI-O-SULFO-ALPHA-D-GLUCOPYRANOSE FORMUL PDX C6 H12 O12 S2 RESIDUE PDY 53 CONECT C25 4 C26 C15 H25 H25A CONECT C26 4 C25 C23 H26 H26A CONECT C23 4 C26 N12 H23 H23A CONECT N12 3 C23 C22 HN12 CONECT C22 4 N12 C15 H22 H22A CONECT C15 4 C25 C22 N10 H15 CONECT N10 3 C15 C4 HN10 CONECT C4 3 N10 C3 N6 CONECT C3 3 C4 C14 C1 CONECT C14 4 C3 H14 H14A H14B CONECT N6 2 C4 C5 CONECT C5 3 N6 C8 N2 CONECT C8 3 C5 C11 H8 CONECT C11 3 C8 N7 H11 CONECT N7 2 C11 N2 CONECT N2 3 C5 N7 C1 CONECT C1 3 C3 N2 N9 CONECT N9 3 C1 C13 HN9 CONECT C13 3 N9 C17 C18 CONECT C17 3 C13 C20 H17 CONECT C20 3 C17 C16 H20 CONECT C18 3 C13 C19 H18 CONECT C19 3 C18 C16 H19 CONECT C16 3 C20 C19 O21 CONECT O21 2 C16 C24 CONECT C24 4 O21 C27 H24 H24A CONECT C27 4 C24 H27 H27A H27B CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN12 1 N12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H15 1 C15 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET PDY 53 HETSYN PDY {5-[((3S)(3-piperidyl))amino]-6-methyl(pyrazolo[1,5-a]p HETSYN 2 PDY yrimidin-7-yl)}(4-ethoxyphenyl)amine HETNAM PDY N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-y HETNAM 2 PDY l]pyrazolo[1,5-a]pyrimidine-5,7-diamine FORMUL PDY C20 H26 N6 O1 RESIDUE PDZ 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 F16 CONECT C14 4 C12 C17 H14 H14A CONECT CL15 1 C9 CONECT F16 1 C13 CONECT C17 3 C14 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 O23 CONECT N21 3 C20 N22 HN21 CONECT N22 2 C17 N21 CONECT O23 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 END HET PDZ 35 HETNAM PDZ 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-on HETNAM 2 PDZ e FORMUL PDZ C17 H12 Cl1 F1 N2 O2 RESIDUE PE0 17 CONECT C1 3 C4 C2 N4 CONECT C4 3 C1 O4 N2 CONECT O4 1 C4 CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 N6 N1 CONECT N6 3 C3 HN61 HN62 CONECT N1 2 C3 C2 CONECT C2 3 C1 N1 N3 CONECT N3 2 C2 C6 CONECT C6 3 N3 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C1 C5 CONECT HN2 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6 1 C6 CONECT H5 1 C5 END HET PE0 17 HETNAM PE0 PTERINE FORMUL PE0 C6 H5 N5 O1 RESIDUE PE1 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N 3 C4A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG CE HD1C HD2C CONECT CE 4 CD NZ HE1C HE2C CONECT OXT 1 C CONECT NZ 3 CE HZ1N HZ2N CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H 1 N CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB 1 O CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HZ1N 1 NZ CONECT HZ2N 1 NZ END HET PE1 49 HETSYN PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 PE1 IN-4-YL}METHYL)-L-LYSINE FORMUL PE1 C14 H24 N3 O7 P1 RESIDUE PE2 33 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 O4' C2' H4'1 H4'2 CONECT O4' 2 C4' HO4' CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C2' 4 C4' C3' C12 H2' CONECT C12 4 C2' C1' H121 H122 CONECT C1' 4 C12 N9 H1'1 H1'2 CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO4' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 END HET PE2 33 HETNAM PE2 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE FORMUL PE2 C10 H15 N5 O3 RESIDUE PE3 101 CONECT O43 2 C42 H43 CONECT C42 4 O43 C41 H421 H422 CONECT C41 4 C42 O40 H411 H412 CONECT O40 2 C41 C39 CONECT C39 4 O40 C38 H391 H392 CONECT C38 4 C39 O37 H381 H382 CONECT O37 2 C38 C36 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H43 1 O43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET PE3 101 HETSYN PE3 POLYETHYLENE GLYCOL HETNAM PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRAC HETNAM 2 PE3 ONTANE-1,41-DIOL FORMUL PE3 C28 H58 O15 RESIDUE PE4 58 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PE4 58 HETSYN PE4 POLYETHYLENE GLYCOL PEG4000 HETNAM PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHO HETNAM 2 PE4 XY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL PE4 C16 H34 O8 RESIDUE PE5 65 CONECT C48 4 C50 H481 H482 H483 CONECT C50 4 C48 O1 H501 H502 CONECT O1 2 C50 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52A CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 H151 H152 CONECT C16 4 C15 O52 H161 H162 CONECT O52 2 C16 H52 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H52 1 O52 END HET PE5 65 HETSYN PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-E HETSYN 2 PE5 THOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE GL HETSYN 3 PE5 YCOL PEG400 HETNAM PE5 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL FORMUL PE5 C18 H38 O9 RESIDUE PE6 50 CONECT C3 4 O2 C4 H31 H32 CONECT O2 2 C3 P1 CONECT P1 4 O2 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HOP2 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT O20 2 C19 H20 CONECT C19 4 O20 C18 H191 H192 CONECT C18 4 C19 O17 H181 H182 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 H161 H162 CONECT C15 4 C16 O14 H151 H152 CONECT O14 2 C15 C13 CONECT C13 4 O14 C12 H131 H132 CONECT C12 4 O11 C13 H121 H122 CONECT OP3 2 P1 HOP3 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOP2 1 OP2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 O20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT HOP3 1 OP3 END HET PE6 50 HETNAM PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL FORMUL PE6 C12 H27 O10 P1 RESIDUE PE7 52 CONECT S1 2 C2 HS CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 HO2 CONECT HS 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O22 END HET PE7 52 HETNAM PE7 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL FORMUL PE7 C14 H30 O7 S1 RESIDUE PE8 59 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 H25 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET PE8 59 HETNAM PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL FORMUL PE8 C16 H34 O9 RESIDUE PE9 18 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAF HAE1 HAE2 CONECT CAF 4 CAE CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET PE9 18 HETNAM PE9 PENTAN-1-OL FORMUL PE9 C5 H12 O1 RESIDUE PEA 21 CONECT C1' 3 C6' C2' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 C2 N H11 H12 CONECT N 4 C1 HN1 HN2 HN3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET PEA 21 HETNAM PEA 2-PHENYLETHYLAMINE FORMUL PEA C8 H12 N1 1+ RESIDUE PEB 83 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 3 C1C C4C HNC CONECT C1C 3 NC C2C CHB CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC HOC2 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D CBD HAD1 CONECT CBD 3 CAD HBD1 HBD2 CONECT OD 1 C4D CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 4 C1A C3A CMA H2A1 CONECT C3A 4 C2A C4A CAA H3A1 CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT OA 1 C1A CONECT CHA 3 C4A C1B HHA1 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT NB 2 C1B C4B CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C1C C4B HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB HOB2 CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HOC2 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HNA 1 NA CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB2 1 O2B END HET PEB 83 HETNAM PEB PHYCOERYTHROBILIN FORMUL PEB C33 H40 N4 O6 RESIDUE PEC 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HXT 1 OXT END HET PEC 30 HETNAM PEC S,S-PENTYLTHIOCYSTEINE FORMUL PEC C8 H17 N1 O2 S2 RESIDUE PED 25 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' HO'4 CONECT C3' 4 C2' C4' O3' H3' CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT O3' 2 C3' H3T xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H3T 1 O3' END HET PED 25 HETSYN PED OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE HETNAM PED PENTANE-3,4-DIOL-5-PHOSPHATE FORMUL PED C5 H13 O6 P1 RESIDUE PEE 134 CONECT C2 4 C1 C3 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT N 4 C5 HN1 HN2 HN3 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 2 P HO1 CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 xxCONECT HO1 1 O1P END HET PEE 134 HETSYN PEE D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3-DIOCTADECAN HETSYN 2 PEE OATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2-AMINO-ETHYL)PHO HETSYN 3 PEE SPHATE] HETNAM PEE PHOSPHATIDYLETHANOLAMINE FORMUL PEE C41 H83 N1 O8 P1 1+ RESIDUE PEF 121 CONECT C2 4 C1 C3 O2 H21 CONECT C1 4 C2 O3P H11 H12 CONECT N 3 C5 HN1 HN2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 H252 H251 H253 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 H452 H451 H453 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H453 1 C45 xxCONECT HOP2 1 O2P END HET PEF 121 HETSYN PEF 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL HETNAM PEF DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE FORMUL PEF C37 H74 N1 O8 P1 RESIDUE PEG 17 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET PEG 17 HETNAM PEG DI(HYDROXYETHYL)ETHER FORMUL PEG C4 H10 O3 RESIDUE PEH 133 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN1 HN2 CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O13 2 P HPO CONECT O14 1 P CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT HN1 1 N CONECT HN2 1 N xxCONECT HPO 1 O13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I END HET PEH 133 HETNAM PEH DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE FORMUL PEH C41 H82 N1 O8 P1 RESIDUE PEI 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 END HET PEI 17 HETSYN PEI N-VALERIC ACID HETNAM PEI PENTANOIC ACID FORMUL PEI C5 H10 O2 RESIDUE PEJ 5 CONECT I 4 O1 O2 O3 O4 CONECT O1 1 I CONECT O2 1 I CONECT O3 1 I CONECT O4 1 I END HET PEJ 5 HETNAM PEJ PERIODATE FORMUL PEJ I1 O4 1- RESIDUE PEK 131 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C05 HN1 HN2 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 N C04 H051 H052 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C21 CONECT O04 1 C21 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 2 P H13 CONECT O14 1 P CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 O03 O04 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT HN1 1 N CONECT HN2 1 N CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 xxCONECT H13 1 O13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET PEK 131 HETSYN PEK PHOSPHATIDYLETHANOLAMINE, 2-ARACHIDONOYL-1-STEAROYL-SN- HETSYN 2 PEK GLYCEROL-3-PHOSPHOETHANOLAMINE HETNAM PEK (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(ST HETNAM 2 PEK EAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14- HETNAM 3 PEK TETRAENOATE FORMUL PEK C43 H78 N1 O8 P1 RESIDUE PEL 19 CONECT C1' 3 C2' C6' CA CONECT C2' 3 C1' C3' H2 CONECT C3' 3 C2' C4' H3 CONECT C4' 3 C3' C5' H4 CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT CA 4 C1' C HA1 HA2 CONECT C 4 CA OXT H11 H12 CONECT OXT 2 C HXT CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C6' CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 C CONECT H12 1 C CONECT HXT 1 OXT END HET PEL 19 HETNAM PEL 2-PHENYL-ETHANOL FORMUL PEL C8 H10 O1 RESIDUE PEM 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 HC6 CONECT CL 1 C4 CONECT C7 3 C1 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C8 HN1 CONECT C8 4 N1 C9 HC81 HC82 CONECT C9 4 C8 C13 HC91 HC92 CONECT C10 3 C11 C15 O2 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 2 C10 C16 CONECT C16 4 O2 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C16 O3 O4 CONECT O3 2 C19 HO3 CONECT O4 1 C19 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 END HET PEM 45 HETNAM PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIO HETNAM 2 PEM NIC ACID FORMUL PEM C19 H20 Cl1 N1 O4 RESIDUE PEO 4 CONECT O1 2 O2 HO1 CONECT O2 2 O1 HO2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PEO 4 HETNAM PEO HYDROGEN PEROXIDE FORMUL PEO H2 O2 RESIDUE PEP 15 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 H31 H32 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PEP 15 HETNAM PEP PHOSPHOENOLPYRUVATE FORMUL PEP C3 H5 O6 P1 RESIDUE PEQ 17 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PEQ 17 HETNAM PEQ L-PHOSPHOLACTATE FORMUL PEQ C3 H7 O6 P1 RESIDUE PER 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET PER 2 HETNAM PER PEROXIDE ION FORMUL PER O2 2- RESIDUE PET 47 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT CA 4 CB O1 HA1 HA2 CONECT CB 4 CA O2 HB1 HB2 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT CA' 4 CB' O1' HA'1 HA'2 CONECT CB' 4 CA' O2 HB'1 HB'2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N1' 2 C7' HN1' CONECT N2' 3 C7' HN'1 HN'2 CONECT O1 2 C1 CA CONECT O1' 2 C1' CA' CONECT O2 2 CB CB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1' 1 N1' CONECT HN'1 1 N2' CONECT HN'2 1 N2' END HET PET 47 HETNAM PET 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE FORMUL PET C18 H22 N4 O3 RESIDUE PEU 195 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAC CONECT CAC 4 OAB CAD HAC1 HAC2 CONECT CAD 4 CAC OAE HAD1 HAD2 CONECT OAE 2 CAD CAF CONECT CAF 4 OAE CAG HAF1 HAF2 CONECT CAG 4 CAF OAH HAG1 HAG2 CONECT OAH 2 CAG CAI CONECT CAI 4 OAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI OAK HAJ1 HAJ2 CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL1 HAL2 CONECT CAM 4 CAL OAN HAM1 HAM2 CONECT OAN 2 CAM CAO CONECT CAO 4 OAN CAP HAO1 HAO2 CONECT CAP 4 CAO OAQ HAP1 HAP2 CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS HAR1 HAR2 CONECT CAS 4 CAR OAT HAS1 HAS2 CONECT OAT 2 CAS CAU CONECT CAU 4 OAT CAV HAU1 HAU2 CONECT CAV 4 CAU OAW HAV1 HAV2 CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX1 HAX2 CONECT CAY 4 CAX OAZ HAY1 HAY2 CONECT OAZ 2 CAY CBA CONECT CBA 4 OAZ CBB HBA1 HBA2 CONECT CBB 4 CBA OBC HBB1 HBB2 CONECT OBC 2 CBB CCG CONECT CCG 4 OBC CCF HCG1 HCG2 CONECT CCF 4 CCG OCE HCF1 HCF2 CONECT OCE 2 CCF CCD CONECT CCD 4 OCE CCC HCD1 HCD2 CONECT CCC 4 CCD OCB HCC1 HCC2 CONECT OCB 2 CCC CCA CONECT CCA 4 OCB CBZ HCA1 HCA2 CONECT CBZ 4 CCA OBY HBZ1 HBZ2 CONECT OBY 2 CBZ CBX CONECT CBX 4 OBY CBW HBX1 HBX2 CONECT CBW 4 CBX OBV HBW1 HBW2 CONECT OBV 2 CBW CBU CONECT CBU 4 OBV CBT HBU1 HBU2 CONECT CBT 4 CBU OBS HBT1 HBT2 CONECT OBS 2 CBT CBR CONECT CBR 4 OBS CBQ HBR1 HBR2 CONECT CBQ 4 CBR OBP HBQ1 HBQ2 CONECT OBP 2 CBQ CBO CONECT CBO 4 OBP CBN HBO1 HBO2 CONECT CBN 4 CBO OBM HBN1 HBN2 CONECT OBM 2 CBN CBL CONECT CBL 4 OBM CBK HBL1 HBL2 CONECT CBK 4 CBL OBJ HBK1 HBK2 CONECT OBJ 2 CBK CBI CONECT CBI 4 OBJ CBH HBI1 HBI2 CONECT CBH 4 CBI OBG HBH1 HBH2 CONECT OBG 2 CBH CBF CONECT CBF 4 OBG CBE HBF1 HBF2 CONECT CBE 4 CBF OBD HBE1 HBE2 CONECT OBD 2 CBE CCH CONECT CCH 4 OBD CCI HCH1 HCH2 CONECT CCI 4 CCH OCJ HCI1 HCI2 CONECT OCJ 2 CCI CCK CONECT CCK 4 OCJ CCL HCK1 HCK2 CONECT CCL 4 CCK OCM HCL1 HCL2 CONECT OCM 2 CCL CCN CONECT CCN 4 OCM CCO HCN1 HCN2 CONECT CCO 4 CCN OCP HCO1 HCO2 CONECT OCP 2 CCO CCQ CONECT CCQ 4 OCP CCR HCQ1 HCQ2 CONECT CCR 4 CCQ OCS HCR1 HCR2 CONECT OCS 2 CCR CCT CONECT CCT 4 OCS CCU HCT1 HCT2 CONECT CCU 4 CCT OCV HCU1 HCU2 CONECT OCV 2 CCU CCW CONECT CCW 4 OCV CCX HCW1 HCW2 CONECT CCX 4 CCW OCY HCX1 HCX2 CONECT OCY 2 CCX CCZ CONECT CCZ 4 OCY CDA HCZ1 HCZ2 CONECT CDA 4 CCZ ODB HDA1 HDA2 CONECT ODB 2 CDA CDC CONECT CDC 4 ODB CDD HDC1 HDC2 CONECT CDD 4 CDC ODE HDD1 HDD2 CONECT ODE 2 CDD HDE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCQ1 1 CCQ CONECT HCQ2 1 CCQ CONECT HCR1 1 CCR CONECT HCR2 1 CCR CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCU1 1 CCU CONECT HCU2 1 CCU CONECT HCW1 1 CCW CONECT HCW2 1 CCW CONECT HCX1 1 CCX CONECT HCX2 1 CCX CONECT HCZ1 1 CCZ CONECT HCZ2 1 CCZ CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HDC1 1 CDC CONECT HDC2 1 CDC CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT HDE 1 ODE END HET PEU 195 HETSYN PEU PEG 8000 HETNAM PEU 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,5 HETNAM 2 PEU 9,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL FORMUL PEU C55 H112 O28 RESIDUE PEV 127 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 HN61 HN62 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PEV 127 HETSYN PEV PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-OLEOYL-SN-GLYCE HETSYN 2 PEV RO-3-PHOSPHOETHANOLAMINE HETNAM PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA HETNAM 2 PEV LMITOYLOXY)METHYL]ETHYL STEARATE FORMUL PEV C39 H78 N1 O8 P1 RESIDUE PEW 127 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 HN61 HN62 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PEW 127 HETSYN PEW DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-ST HETSYN 2 PEW EAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE HETNAM PEW (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA HETNAM 2 PEW LMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANO HETNAM 3 PEW ATE FORMUL PEW C39 H76 Br2 N1 O8 P1 RESIDUE PEX 84 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O8 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O6 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 H22 H23 H24 CONECT O6 2 C2 C14 CONECT C14 3 O6 O7 C15 CONECT O7 1 C14 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 C18 H29 H30 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 H41 H42 H43 CONECT O8 2 P1 C24 CONECT C24 4 O8 C25 H44 H45 CONECT C25 4 C24 N1 H46 H47 CONECT N1 3 C25 H48 H49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 N1 CONECT H49 1 N1 END HET PEX 84 HETNAM PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL PEX C25 H49 N1 O8 P1 1- RESIDUE PEY 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET PEY 24 HETNAM PEY PHENANTHRENE FORMUL PEY C14 H10 RESIDUE PEZ 20 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HO1 1 O1 CONECT H2 1 C2 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET PEZ 20 HETNAM PEZ 2-(PHOSPHONOOXY)BUTANOIC ACID FORMUL PEZ C4 H9 O6 P1 RESIDUE PF 28 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 N16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 H9 CONECT N10 3 C11 C14 H10 CONECT C11 3 C4 N10 C13 CONECT C12 3 C8 C9 C14 CONECT C13 3 C1 C9 C11 CONECT C14 3 C5 N10 C12 CONECT N15 3 C3 H151 H152 CONECT N16 3 C6 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 END HET PF 28 HETNAM PF PROFLAVINE FORMUL PF C13 H12 N3 1+ RESIDUE PF0 19 CONECT C1 3 C2 C6 H36 CONECT C2 3 C1 C3 H37 CONECT C3 3 C2 C4 H38 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O2 CONECT C7 4 C5 H32 H33 H34 CONECT C8 3 C4 O1 O3 CONECT O1 2 C8 H31 CONECT O2 2 C6 H23 CONECT O3 1 C8 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H31 1 O1 CONECT H23 1 O2 END HET PF0 19 HETNAM PF0 3-hydroxy-2-methylbenzoic acid FORMUL PF0 C8 H8 O3 RESIDUE PF1 29 CONECT OAD 2 CAG HOAD CONECT CAG 4 OAD CAH HAG1 HAG2 CONECT CAH 4 CAG NAO HAH1 HAH2 CONECT NAO 3 CAH CAE CAI CONECT CAE 3 NAO OAC HAE CONECT OAC 1 CAE CONECT CAI 4 NAO C5 HAI1 HAI2 CONECT C5 3 CAI C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 CAA N3 CONECT CAA 4 C2 HAA1 HAA2 HAA3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAB CONECT NAB 3 C4 HAB1 HAB2 CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE 1 CAE CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT H6 1 C6 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET PF1 29 HETNAM PF1 N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-(2-HYDROXY HETNAM 2 PF1 ETHYL)FORMAMIDE FORMUL PF1 C9 H14 N4 O2 RESIDUE PF2 50 CONECT F26 1 C11 CONECT C11 4 F26 F25 C10 C12 CONECT F25 1 C11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 N8 H9 H9A CONECT C12 4 C11 N8 H12 H12A CONECT N8 3 C9 C12 C6 CONECT C6 3 N8 O7 C4 CONECT O7 1 C6 CONECT C4 4 C6 N3 C5 H4 CONECT N3 3 C4 C2 HN3 CONECT C2 4 N3 C1 H2 H2A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 N13 H1 CONECT N13 3 C1 C18 C14 CONECT C18 4 N13 C17 H18 H18A CONECT C17 4 C18 N16 H17 H17A CONECT N16 3 C17 C15 C19 CONECT C15 4 N16 C14 H15 H15A CONECT C14 4 N13 C15 H14 H14A CONECT C19 3 N16 N23 N20 CONECT N23 2 C19 C24 CONECT C24 3 N23 C22 H24 CONECT C22 3 C24 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C19 C21 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 END HET PF2 50 HETNAM PF2 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl] HETNAM 2 PF2 pyrrolidin-3-yl}piperazin-1-yl)pyrimidine FORMUL PF2 C17 H24 F2 N6 O1 RESIDUE PF3 51 CONECT S1 2 C1 C4 CONECT C1 3 S1 C2 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 3 S1 C3 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C8 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N1 H13 CONECT N1 2 C13 C14 CONECT C14 3 N1 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 C1 O1 N2 CONECT O1 1 C16 CONECT N2 3 C16 C17 HA CONECT C17 4 N2 C18 C20 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 O2 O3 CONECT O2 1 C19 CONECT O3 2 C19 H3 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HA 1 N2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET PF3 51 HETSYN PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIE HETSYN 2 PF3 N-2-YL]CARBONYL}AMINO)PROPANOIC ACID HETNAM PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMI HETNAM 2 PF3 DO)(PHENYL)PROPANOIC ACID FORMUL PF3 C25 H20 N2 O3 S1 RESIDUE PF4 44 CONECT C7 3 C3 C12 H7 CONECT C9 3 N6 C14 N4 CONECT C13 3 C8 C17 H13 CONECT C20 3 C16 O24 C15 CONECT C8 3 C13 C3 H8 CONECT C18 3 C14 C22 H18 CONECT C16 3 C20 C11 H16 CONECT C26 4 O24 H26 H26A H26B CONECT O24 2 C20 C26 CONECT C15 3 C20 C10 H15 CONECT C10 3 C15 C5 H10 CONECT C11 3 C16 C5 H11 CONECT C5 3 C10 C11 C2 CONECT C2 3 C5 N6 C1 CONECT N6 3 C9 C2 HN6 CONECT C14 3 C9 C18 S19 CONECT S19 2 C14 C23 CONECT C23 3 S19 C22 H23 CONECT C22 3 C18 C23 H22 CONECT N4 2 C9 C1 CONECT C1 3 C2 N4 C3 CONECT C3 3 C7 C8 C1 CONECT C12 3 C7 C17 H12 CONECT C17 3 C13 C12 O21 CONECT O21 2 C17 C25 CONECT C25 4 O21 H25 H25A H25B CONECT H7 1 C7 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN6 1 N6 END HET PF4 44 HETNAM PF4 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole FORMUL PF4 C21 H18 N2 O2 S1 RESIDUE PF5 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG FD1 CE1 CONECT FD1 1 CD1 CONECT CD2 3 CG FD2 CE2 CONECT FD2 1 CD2 CONECT CE1 3 CD1 FE1 CZ CONECT FE1 1 CE1 CONECT CE2 3 CD2 FE2 CZ CONECT FE2 1 CE2 CONECT CZ 3 CE1 CE2 FZ CONECT FZ 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PF5 23 HETSYN PF5 FLUORINATED PHENYLALANINE HETNAM PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE FORMUL PF5 C9 H6 F5 N1 O2 RESIDUE PF6 50 CONECT C7 3 C11 C3 H7 CONECT C6 3 C2 N9 H6 CONECT C13 3 C16 C10 H13 CONECT C20 4 C21 O18 H20 H20A CONECT C21 3 C20 C23 N22 CONECT C8 3 C12 C3 H8 CONECT C16 3 C13 N19 H16 CONECT C26 3 C28 C25 C24 CONECT C29 3 C30 C27 H29 CONECT C30 3 C29 C28 H30 CONECT C28 3 C26 C30 H28 CONECT C25 3 C26 C23 H25 CONECT C23 3 C21 C25 H23 CONECT C24 3 C26 C27 N22 CONECT C27 3 C29 C24 H27 CONECT N22 2 C21 C24 CONECT O18 2 C20 C15 CONECT C15 3 O18 C12 C11 CONECT C12 3 C8 C15 H12 CONECT C11 3 C7 C15 H11 CONECT C3 3 C7 C8 C1 CONECT C1 3 C3 C2 N4 CONECT C2 3 C6 C1 C5 CONECT N9 3 C6 N4 HN9 CONECT N4 2 C1 N9 CONECT C5 4 C2 C10 H5 H5A CONECT C10 3 C13 C5 C14 CONECT N19 2 C16 C17 CONECT C17 3 N19 C14 H17 CONECT C14 3 C10 C17 H14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H17 1 C17 CONECT H14 1 C14 CONECT HN9 1 N9 END HET PF6 50 HETNAM PF6 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}m HETNAM 2 PF6 ethyl)quinoline FORMUL PF6 C25 H20 N4 O1 RESIDUE PF7 38 CONECT O19 1 C18 CONECT C18 3 O19 N15 OXT CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C12 H171 H172 CONECT C12 4 C17 C13 C11 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N15 C13 H141 H142 CONECT C11 4 C12 C9 H111 H112 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 C3 H10 CONECT C3 3 C10 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 N7 CONECT N7 2 C2 C8 CONECT C8 3 C9 N7 H8 CONECT OXT 2 C18 HOT CONECT HOT 1 OXT CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET PF7 38 HETNAM PF7 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid FORMUL PF7 C16 H18 N2 O2 RESIDUE PF8 47 CONECT C7 3 C12 C3 H7 CONECT C6 3 C2 N9 H6 CONECT C13 3 C8 C16 H13 CONECT C20 3 C19 N21 C22 CONECT C8 3 C13 C3 H8 CONECT C16 3 C13 O18 C12 CONECT C19 4 C20 O18 H19 H19A CONECT C26 3 C28 C23 H26 CONECT C29 3 C28 C27 H29 CONECT C28 3 C26 C29 H28 CONECT C23 3 C26 N21 C25 CONECT N21 2 C20 C23 CONECT C27 3 C29 C25 H27 CONECT C25 3 C23 C27 C24 CONECT C24 3 C25 C22 H24 CONECT C22 3 C20 C24 H22 CONECT O18 2 C16 C19 CONECT C12 3 C7 C16 H12 CONECT C3 3 C7 C8 C1 CONECT C1 3 C3 C2 N4 CONECT C2 3 C6 C1 C5 CONECT N9 3 C6 N4 HN9 CONECT N4 2 C1 N9 CONECT C5 3 C2 C11 C10 CONECT C11 3 C5 C15 H11 CONECT C15 3 C11 N17 H15 CONECT N17 2 C15 C14 CONECT C14 3 N17 C10 H14 CONECT C10 3 C5 C14 H10 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H10 1 C10 CONECT HN9 1 N9 END HET PF8 47 HETNAM PF8 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}qu HETNAM 2 PF8 inoline FORMUL PF8 C24 H18 N4 O1 RESIDUE PF9 50 CONECT C4 3 C8 C1 H4 CONECT C7 3 C11 C3 H7 CONECT C6 3 C2 C10 H6 CONECT C9 3 N12 C5 H9 CONECT C20 3 C18 C19 C22 CONECT C21 3 C18 C23 H21 CONECT C8 3 C4 C11 H8 CONECT C18 3 C20 C21 N16 CONECT C19 3 C20 C17 H19 CONECT C26 3 C27 C2 C25 CONECT C30 4 N28 H30 H30A H30B CONECT N28 3 C30 C27 N29 CONECT C27 3 C26 N28 H27 CONECT C2 3 C6 C26 C5 CONECT C10 3 C6 N12 H10 CONECT N12 2 C9 C10 CONECT C5 3 C9 C2 H5 CONECT N29 2 N28 C25 CONECT C25 3 C26 N29 C1 CONECT C1 3 C4 C25 C3 CONECT C11 3 C7 C8 O13 CONECT C3 3 C7 C1 H3 CONECT O13 2 C11 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 3 C14 C17 N16 CONECT C17 3 C19 C15 H17 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C23 H24 CONECT C23 3 C21 C24 H23 CONECT N16 2 C18 C15 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 END HET PF9 50 HETNAM PF9 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy] HETNAM 2 PF9 methyl}quinoline FORMUL PF9 C25 H20 N4 O1 RESIDUE PFA 48 CONECT O9 1 C14 CONECT C14 3 O9 N6 N5 CONECT N6 3 C14 C10 HN6 CONECT C10 3 N6 O8 C17 CONECT O8 1 C10 CONECT N5 3 C14 N3 C4 CONECT N3 2 N5 C17 CONECT C17 3 C10 N3 H17C CONECT C4 3 N5 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C19 C1 CONECT C19 4 C2 H191 H192 H193 CONECT C1 3 C6 C2 O20 CONECT O20 2 C1 C21 CONECT C21 3 O20 C31 C22 CONECT C31 3 C21 C29 H31C CONECT C22 3 C21 C24 H22C CONECT C24 3 C22 C25 C26 CONECT C25 4 C24 C8 C9 H25C CONECT C8 4 C25 HC81 HC82 HC83 CONECT C9 4 C25 HC91 HC92 HC93 CONECT C26 3 C24 C29 O27 CONECT C29 3 C31 C26 H29C CONECT O27 2 C26 H27O CONECT HN6 1 N6 CONECT H17C 1 C17 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H31C 1 C31 CONECT H22C 1 C22 CONECT H25C 1 C25 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H29C 1 C29 CONECT H27O 1 O27 END HET PFA 48 HETSYN PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENY HETSYN 2 PFA L]-2H-[1,2,4]TRIAZINE-3,5-DIONE HETNAM PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL] HETNAM 2 PFA -6-AZAURACIL FORMUL PFA C20 H21 N3 O4 RESIDUE PFB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F2 CONECT C3 3 C2 C4 F3 CONECT C4 3 C3 C5 F4 CONECT C5 3 C4 C6 F5 CONECT C6 3 C1 C5 F6 CONECT C7 4 C1 O1 H71 H72 CONECT F2 1 C2 CONECT F3 1 C3 CONECT F4 1 C4 CONECT F5 1 C5 CONECT F6 1 C6 CONECT O1 2 C7 HO1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET PFB 16 HETNAM PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL FORMUL PFB C7 H3 F5 O1 RESIDUE PFC 104 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 N5 O3 C36 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 N6 O6 C35 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 N8 O8 C37 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 N2 C38 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H142 H141 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H172 H171 CONECT C18 4 C10 C25 H182 H181 CONECT C21 4 C13 C27 H212 H211 CONECT C24 4 C16 C29 H242 H241 CONECT C25 4 C18 C30 H252 H251 CONECT C27 4 C21 C32 H272 H271 CONECT C29 4 C24 C34 H292 H291 CONECT C30 4 C25 N5 H302 H301 CONECT C32 4 C27 N6 H322 H321 CONECT C34 4 C29 N8 H342 H341 CONECT N1 3 C4 C10 H1 CONECT N2 3 C5 C11 H2 CONECT N3 3 C7 C13 H3 CONECT N4 3 C8 C16 H4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 H7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 H9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 FE CONECT O7 1 C7 CONECT O8 2 C9 FE CONECT O10 2 FE N5 CONECT O11 2 FE N6 CONECT O14 2 FE N8 CONECT O17 1 C8 CONECT C35 4 C6 H353 H352 H351 CONECT C36 4 C3 H363 H362 H361 CONECT C37 4 C9 H373 H372 H371 CONECT C38 4 C11 C39 H382 H381 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C42 H40 CONECT C41 3 C39 C43 H41 CONECT C42 3 C40 C44 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C42 C43 H44 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET PFC 104 HETNAM PFC PHENYLFERRICROCIN-IRON FORMUL PFC C34 H48 Fe1 N9 O12 RESIDUE PFD 48 CONECT F29 1 C28 CONECT C28 3 F29 C26 C27 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C23 H24 CONECT C27 3 C28 C25 H27 CONECT C25 3 C27 C23 H25 CONECT C23 3 C24 C25 O22 CONECT O22 2 C23 C20 CONECT C20 3 O22 C16 C17 CONECT C16 3 C20 C12 H16 CONECT C12 3 C16 C6 H12 CONECT C17 3 C20 C13 H17 CONECT C13 3 C17 C6 H13 CONECT C6 3 C12 C13 O2 CONECT O2 2 C6 C1 CONECT C1 4 O2 C5 C4 C3 CONECT C5 4 C1 C11 H51 H52 CONECT C11 4 C5 O15 H111 H112 CONECT O15 2 C11 C19 CONECT C19 4 O15 C21 H191 H192 CONECT C21 4 C19 H211 H212 H213 CONECT C4 3 C1 O10 N9 CONECT O10 1 C4 CONECT N9 3 C4 C14 HN9 CONECT C14 3 N9 O18 N7 CONECT O18 1 C14 CONECT N7 3 C14 C3 HN7 CONECT C3 3 C1 N7 O8 CONECT O8 1 C3 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN9 1 N9 CONECT HN7 1 N7 END HET PFD 48 HETNAM PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMID HETNAM 2 PFD INE-2,4,6(1H,3H,5H)-TRIONE FORMUL PFD C20 H19 F1 N2 O6 RESIDUE PFE 52 CONECT O51 2 C47 H51 CONECT C47 4 O51 C48 H471 H472 CONECT C48 3 C47 S45 N44 CONECT S45 2 C48 C43 CONECT C43 3 S45 C40 H431 CONECT N44 2 C48 C40 CONECT C40 3 C43 N44 C36 CONECT C36 3 C40 C35 C33 CONECT C35 3 C36 C32 H351 CONECT C33 3 C36 C37 H331 CONECT C37 3 C33 C34 H371 CONECT C34 3 C37 C32 H341 CONECT C32 3 C35 C34 N3 CONECT N3 3 C32 C4 H31 CONECT C4 3 N3 N2 C6 CONECT N2 2 C4 C7 CONECT C7 3 N2 N5 H71 CONECT C6 3 C4 C9 C8 CONECT C9 3 C6 C13 H91 CONECT C13 3 C9 O15 C16 CONECT O15 2 C13 C20 CONECT C20 4 O15 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C8 3 C6 N5 C18 CONECT N5 2 C7 C8 CONECT C18 3 C8 C16 H181 CONECT C16 3 C13 C18 O17 CONECT O17 2 C16 C19 CONECT C19 4 O17 C26 H191 H192 CONECT C26 4 C19 H261 H262 H263 CONECT H51 1 O51 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H431 1 C43 CONECT H351 1 C35 CONECT H331 1 C33 CONECT H371 1 C37 CONECT H341 1 C34 CONECT H31 1 N3 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PFE 52 HETNAM PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZ HETNAM 2 PFE OL-2-YL}-METHANOL FORMUL PFE C22 H22 N4 O3 S1 RESIDUE PFF 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 F CONECT F 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PFF 23 HETNAM PFF 4-FLUORO-L-PHENYLALANINE FORMUL PFF C9 H10 F1 N1 O2 RESIDUE PFG 106 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CP1 C14 CONECT CP1 4 N10 CP2 HP11 HP12 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O NP1 CONECT O 1 C CONECT NP1 3 C CA1 HNP1 CONECT CA1 4 NP1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 NP2 CONECT OE1 1 CD1 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 HO21 CONECT NP2 3 CD1 CA2 HNP2 CONECT CA2 4 NP2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD2 HG21 HG22 CONECT CD2 3 CG2 OE2 NP3 CONECT OE2 1 CD2 CONECT CT2 3 CA2 O12 O22 CONECT O12 1 CT2 CONECT O22 2 CT2 HO22 CONECT NP3 3 CD2 CA3 HNP3 CONECT CA3 4 NP3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD3 HG31 HG32 CONECT CD3 3 CG3 OE3 NP4 CONECT OE3 1 CD3 CONECT CT3 3 CA3 O13 O23 CONECT O13 1 CT3 CONECT O23 2 CT3 HO23 CONECT NP4 3 CD3 CA4 HNP4 CONECT CA4 4 NP4 CB4 CT4 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 4 CB4 CD4 HG41 HG42 CONECT CD4 3 CG4 OE4 OE CONECT OE4 1 CD4 CONECT OE 2 CD4 HOE CONECT CT4 3 CA4 O14 O24 CONECT O14 1 CT4 CONECT O24 2 CT4 HO24 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP3 1 CP3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNP1 1 NP1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO21 1 O21 CONECT HNP2 1 NP2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HO22 1 O22 CONECT HNP3 1 NP3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HO23 1 O23 CONECT HNP4 1 NP4 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HOE 1 OE CONECT HO24 1 O24 END HET PFG 106 HETNAM PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID FORMUL PFG C39 H44 N8 O15 RESIDUE PFH 53 CONECT C4 3 C1 C5 H4 CONECT C7 3 C6 N8 N15 CONECT C6 3 C7 C3 C5 CONECT C9 3 N10 N8 H9 CONECT C21 3 O20 C22 C24 CONECT C18 4 C19 C17 H181 H182 CONECT C16 4 N15 C17 H161 H162 CONECT C19 4 C18 N15 H191 H192 CONECT C26 3 C23 C27 C25 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C4 C2 O11 CONECT O11 2 C1 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C3 3 C6 C2 H3 CONECT C5 3 C4 C6 N10 CONECT N10 2 C9 C5 CONECT N8 2 C7 C9 CONECT N15 3 C7 C16 C19 CONECT C17 4 C18 C16 O20 H17 CONECT O20 2 C21 C17 CONECT C22 3 C21 C23 H22 CONECT C23 3 C26 C22 H23 CONECT C27 3 C26 C28 H27 CONECT C25 3 C26 C24 C30 CONECT C24 3 C21 C25 H24 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 END HET PFH 53 HETNAM PFH 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL] HETNAM 2 PFH QUINAZOLINE FORMUL PFH C24 H23 N3 O3 RESIDUE PFI 53 CONECT F26 1 C23 CONECT C23 3 F26 C22 C18 CONECT C22 3 C23 O24 C21 CONECT O24 2 C22 C25 CONECT C25 4 O24 C2 C1 H25 CONECT C2 4 C25 H21A H22 H23 CONECT C1 4 C25 H11 H12 H13 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 C12 CONECT C18 3 C23 C19 H18 CONECT C12 4 C19 C11 H121 H122 CONECT C11 4 C12 C5 H111 H112 CONECT C5 4 C11 C6 C17 O4 CONECT C6 4 C5 C7 H61 H62 CONECT C17 4 C5 C13 C16 H17 CONECT C13 4 C17 C14 H131 H132 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT O4 2 C5 C3 CONECT C3 3 O4 O10 C8 CONECT O10 1 C3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C6 C8 O9 CONECT O9 2 C7 HO9 CONECT H25 1 C25 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT HO9 1 O9 END HET PFI 53 HETNAM PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ET HETNAM 2 PFI HYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE FORMUL PFI C21 H27 F1 O4 RESIDUE PFJ 51 CONECT C4 3 C5 C1 H4 CONECT C7 3 C6 N8 N15 CONECT C6 3 C7 C3 C5 CONECT C9 3 N8 N10 H9 CONECT C21 3 O20 N24 C22 CONECT C18 4 C19 C17 H181 H182 CONECT C16 4 N15 C17 H161 H162 CONECT C19 4 C18 N15 H191 H192 CONECT C26 3 C25 C27 N23 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C2 CONECT C2 3 O13 C3 C1 CONECT C3 3 C6 C2 H3 CONECT N8 2 C7 C9 CONECT N10 2 C9 C5 CONECT C5 3 C4 C6 N10 CONECT C1 3 C4 C2 O11 CONECT O11 2 C1 C12 CONECT C12 4 O11 H121 H122 H123 CONECT N15 3 C7 C16 C19 CONECT C17 4 C18 C16 O20 H17 CONECT O20 2 C21 C17 CONECT N24 2 C21 C25 CONECT C25 3 C26 N24 C30 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT N23 2 C26 C22 CONECT C22 3 C21 N23 H22 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H22 1 C22 END HET PFJ 51 HETNAM PFJ 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN- HETNAM 2 PFJ 1-YL]QUINAZOLINE FORMUL PFJ C22 H21 N5 O3 RESIDUE PFK 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C8 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N22 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 H21 H21A H21B CONECT N22 2 C16 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C17 N24 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET PFK 42 HETNAM PFK 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline FORMUL PFK C20 H17 N3 O2 RESIDUE PFL 31 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C6 3 C1 C5 C10 CONECT C3 3 C2 C4 HC3 CONECT C7 4 C2 C8 C9 HC7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT C10 4 C6 C11 C12 H10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H10 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET PFL 31 HETSYN PFL 2,6-DIISOPROPYLPHENOL; PROPOFOL HETNAM PFL 2,6-BIS(1-METHYLETHYL)PHENOL FORMUL PFL C12 H18 O1 RESIDUE PFM 44 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OA OB CONECT OA 1 C CONECT OB 2 C HOB CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD HG CONECT CD 3 CG OE C4B CONECT OE 2 CD HOE CONECT C4B 3 CD C4A H4B CONECT C4A 3 C4B C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 C5A P CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HOE 1 OE CONECT H4B 1 C4B CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET PFM 44 HETSYN PFM PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE HETNAM PFM 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-P HETNAM 2 PFM YRIDOXAL-5-OXO-6-HEPTENATE FORMUL PFM C14 H19 N2 O8 P1 RESIDUE PFN 32 CONECT CAL 3 CAJ CAR HAL CONECT CAJ 3 CAL CAP HAJ CONECT CAP 3 CAJ CAI HAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAR HAK CONECT CAR 3 CAL CAK OAN CONECT OAN 2 CAR C2 CONECT CAO 3 OAB OAA C13 CONECT OAB 1 CAO CONECT OAA 2 CAO HAA CONECT CAM 4 C13 HAM1 HAM2 HAM3 CONECT CAH 3 CAF C2 HAH CONECT CAF 3 CAH CAD HAF CONECT C2 3 OAN CAH CAG CONECT CAD 3 CAF CAE HAD CONECT C13 4 CAO CAM CAE H13 CONECT CAE 3 CAD C13 CAG CONECT CAG 3 C2 CAE HAG CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT H13 1 C13 CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET PFN 32 HETSYN PFN (2R)-2-(3-PHENOXYPHENYL)PROPANOIC ACID HETNAM PFN FENOPROFEN FORMUL PFN C15 H14 O3 RESIDUE PFP 50 CONECT CAB 4 OAS HAB1 HAB2 HAB3 CONECT OAS 2 CAB CAV CONECT CAV 3 OAS CAG CAF CONECT CAG 3 CAV CAK HAG CONECT CAK 3 CAG CAX HAK CONECT CAF 3 CAV CAJ HAF CONECT CAJ 3 CAF CAX HAJ CONECT CAX 3 CAK CAJ CBA CONECT CBA 3 CAX CBC CAZ CONECT CBC 3 CBA CAY CBB CONECT CAY 3 CBC NAQ NAO CONECT NAQ 3 CAY CAN HAQ CONECT CAN 4 NAQ CAM HAN1 HAN2 CONECT CAM 4 CAN OAC HAM1 HAM2 CONECT OAC 2 CAM HAC CONECT NAO 2 CAY CAL CONECT CAL 3 NAO NAP HAL CONECT NAP 2 CAL CBB CONECT CBB 3 CBC NAP OAT CONECT OAT 2 CBB CAZ CONECT CAZ 3 CBA OAT CAW CONECT CAW 3 CAZ CAH CAI CONECT CAH 3 CAW CAD HAH CONECT CAD 3 CAH CAU HAD CONECT CAU 3 CAD OAR CAE CONECT OAR 2 CAU CAA CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT CAE 3 CAU CAI HAE CONECT CAI 3 CAW CAE HAI CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC 1 OAC CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE 1 CAE CONECT HAI 1 CAI END HET PFP 50 HETNAM PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YL HETNAM 2 PFP AMINO]-ETHANOL FORMUL PFP C22 H21 N3 O4 RESIDUE PFQ 42 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 END HET PFQ 42 HETNAM PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL FORMUL PFQ C20 H17 N3 O2 RESIDUE PFR 61 CONECT C1 3 C2 C4 O11 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N8 N14 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 H9 CONECT N10 2 C5 C9 CONECT O11 2 C1 C13 CONECT O12 2 C2 C26 CONECT C13 4 O11 H13 H13A H13B CONECT N14 3 C7 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 N14 C18 H19 H19A CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 4 O12 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 N29 C33 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET PFR 61 HETNAM PFR 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin HETNAM 2 PFR -2-yl)ethoxy]quinazoline FORMUL PFR C27 H28 N4 O2 RESIDUE PFS 89 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C CONECT C 3 O2 OXT CH3 CONECT OXT 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT C3 4 C2 O3 H31 H32 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 1 P CONECT O33 2 P C31 CONECT C31 4 O33 C32 H311 H312 CONECT C32 4 C31 N H321 H322 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N H1N1 H1N2 H1N3 CONECT C2N 4 N H2N1 H2N2 H2N3 CONECT C3N 4 N H3N1 H3N2 H3N3 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H2N3 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H3N3 1 C3N CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PFS 89 HETSYN PFS PLATELET ACTIVATING FACTOR HETNAM PFS (2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethyla HETNAM 2 PFS mmonio)ethyl phosphate FORMUL PFS C26 H54 N1 O7 P1 RESIDUE PFT 32 CONECT N1 3 C2 C3 C4 CONECT C2 3 N1 C5 O6 CONECT C3 4 N1 C7 H3 H2 CONECT C4 4 N1 C8 H4 H41 CONECT C5 3 C2 C9 C10 CONECT O6 1 C2 CONECT C7 3 C3 C8 C11 CONECT C8 3 C4 C7 C12 CONECT C9 3 C5 C13 O14 CONECT C10 3 C5 C15 H10 CONECT C11 3 C7 C16 H11 CONECT C12 3 C8 C17 H12 CONECT C13 3 C9 C18 H13 CONECT O14 2 C9 HO14 CONECT C15 3 C10 C18 H15 CONECT C16 3 C11 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C13 C15 O19 CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C3 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET PFT 32 HETNAM PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-dio HETNAM 2 PFT l FORMUL PFT C15 H13 N1 O3 RESIDUE PFU 36 CONECT P 4 O1P O2P O3P O5' CONECT C1 3 C2 N2 C1' CONECT N1 3 N2 C3 HN1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT N2 2 C1 N1 CONECT O2 1 C4 CONECT C3 3 N1 C2 C4 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 O2 C3 N3 CONECT C1' 4 C1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN1 1 N1 END HET PFU 36 HETSYN PFU Pyrazofurin Monophosphate HETNAM PFU (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3- HETNAM 2 PFU yl)-5-O-phosphono-D-ribitol FORMUL PFU C9 H14 N3 O9 P1 RESIDUE PFV 68 CONECT C36 3 O37 N35 N4 CONECT C34 4 N35 C27 H1 H2 CONECT C6 3 C9 C5 N8 CONECT C9 3 C6 N13 C10 CONECT O15 2 C16 N8 CONECT C18 4 C16 H3 H4 H5 CONECT C16 4 O15 C18 C19 C17 CONECT C19 4 C16 H6 H7 H8 CONECT C26 3 C27 C31 H9 CONECT O37 1 C36 CONECT N35 3 C36 C34 H10 CONECT C27 3 C34 C26 N28 CONECT N28 3 C27 O38 C29 CONECT O38 2 N28 H11 CONECT C29 3 N28 C30 H12 CONECT C30 3 C29 O33 C31 CONECT O33 2 C30 H13 CONECT C31 3 C26 C30 O32 CONECT O32 1 C31 CONECT N4 3 C36 C3 H14 CONECT C3 4 N4 C2 H15 H16 CONECT C2 4 C3 N1 CA H17 CONECT N1 3 C2 S22 H18 CONECT S22 4 N1 O25 O24 O23 CONECT O25 1 S22 CONECT O24 2 S22 H26 CONECT O23 1 S22 CONECT CA 4 C2 C N H19 CONECT C 3 CA O H20 CONECT O 1 C CONECT N 3 CA C5 H21 CONECT C5 3 C6 N O7 CONECT O7 1 C5 CONECT N8 2 C6 O15 CONECT C17 3 C16 O21 O20 CONECT O21 1 C17 CONECT O20 2 C17 H22 CONECT N13 2 C9 C12 CONECT C12 3 N13 N14 S11 CONECT N14 3 C12 H23 H24 CONECT S11 2 C12 C10 CONECT C10 3 C9 S11 H25 CONECT H1 1 C34 CONECT H2 1 C34 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C26 CONECT H10 1 N35 CONECT H11 1 O38 CONECT H12 1 C29 CONECT H13 1 O33 CONECT H14 1 N4 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 N1 CONECT H19 1 CA CONECT H20 1 C CONECT H21 1 N CONECT H22 1 O20 CONECT H23 1 N14 CONECT H24 1 N14 CONECT H25 1 C10 CONECT H26 1 O24 END HET PFV 68 HETNAM PFV (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydr HETNAM 2 PFV oxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimet HETNAM 3 PFV hyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazate HETNAM 4 PFV tradec-10-en-14-oic acid FORMUL PFV C20 H26 N8 O12 S2 RESIDUE PFW 67 CONECT C1 3 C2 C4 O23 CONECT C2 3 C1 C3 O24 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N8 N11 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 H9 CONECT N10 2 C5 C9 CONECT N11 3 C7 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C1 C25 CONECT O24 2 C2 C26 CONECT C25 4 O23 H25 H25A H25B CONECT C26 4 O24 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 N29 C31 CONECT N29 2 C28 C33 CONECT C30 3 C31 C32 H30 CONECT C31 3 C28 C30 H31 CONECT C32 3 C30 C33 C37 CONECT C33 3 N29 C32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET PFW 67 HETNAM PFW 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinoli HETNAM 2 PFW n-2-yl)ethoxy]quinazoline FORMUL PFW C31 H30 N4 O2 RESIDUE PFX 50 CONECT OXT 2 C HXT CONECT CA 4 N CB CO HA CONECT N 4 CA H1N H2N H3N CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 PZ CONECT PZ 4 CZ O1P O2P O3P CONECT O1P 2 PZ HO1P CONECT O2P 2 PZ HO2P CONECT O3P 1 PZ CONECT CO 3 CA OC NH CONECT OC 1 CO CONECT NH 3 CO C1 HNH CONECT C1 4 NH C2 H11 H21 CONECT C2 4 C1 O3 H12 H22 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H14 H24 CONECT C5 4 C4 O6 H15 H25 CONECT O6 2 C5 C7 CONECT C7 4 O6 C H17 H27 CONECT C 3 OXT C7 O CONECT O 1 C CONECT HA 1 CA CONECT H1N 1 N CONECT H2N 1 N CONECT H3N 1 N CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNH 1 NH CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT HXT 1 OXT END HET PFX 50 HETNAM PFX (2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo HETNAM 2 PFX -3-(4-phosphonophenyl)propan-2-aminium FORMUL PFX C15 H24 N2 O8 P1 1+ RESIDUE PFY 77 CONECT O31 1 C30 CONECT C30 3 O31 N38 C23 CONECT N38 3 C30 C39 C42 CONECT C39 4 N38 C43 C40 H39 CONECT C43 4 C39 N33 H431 H432 CONECT N33 3 C43 C34 C37 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 N33 C36 H371 H372 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 N38 C41 H421 H422 CONECT C23 3 C30 C24 C22 CONECT C24 3 C23 C29 C25 CONECT C29 4 C24 H291 H292 H293 CONECT C22 3 C23 C28 N26 CONECT C28 4 C22 H281 H282 H283 CONECT N26 3 C22 C25 H26 CONECT C25 3 C24 N26 C CONECT C 3 C25 C21 H CONECT C21 3 C C20 C17 CONECT C20 3 C21 O32 N19 CONECT O32 1 C20 CONECT N19 3 C20 C18 H19 CONECT C18 3 N19 C9 C17 CONECT C9 3 C18 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C17 3 C21 C18 C10 CONECT C10 3 C17 C7 H10 CONECT C7 3 C8 C10 S11 CONECT S11 4 C7 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 4 S11 C1 H141 H142 CONECT C1 3 C14 C6 C2 CONECT C6 3 C1 CL6 C5 CONECT CL6 1 C6 CONECT C2 3 C1 CL5 C3 CONECT CL5 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 N26 CONECT H 1 C CONECT H19 1 N19 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 END HET PFY 77 HETNAM PFY (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL- HETNAM 2 PFY 4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBO HETNAM 3 PFY NYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2 HETNAM 4 PFY -ONE FORMUL PFY C32 H34 Cl2 N4 O4 S1 RESIDUE PFZ 44 CONECT C1 4 O2 C3 C4 C5 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C12 C16 CONECT C4 4 C1 C6 H41 H42 CONECT C5 4 C1 N11 H51 H52 CONECT C6 4 C4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N11 3 C5 C17 C20 CONECT C12 3 C3 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C3 C15 CL21 CONECT C17 3 N11 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N11 N19 H20 CONECT CL21 1 C16 CONECT CL22 1 C14 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET PFZ 44 HETNAM PFZ 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE FORMUL PFZ C17 H22 Cl2 N2 O1 RESIDUE PG0 20 CONECT C5 4 O2 H51 H52 H53 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41 H42 CONECT C3 4 C4 O1 H31 H32 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 OTT H11 H12 CONECT OTT 2 C1 HTT CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HTT 1 OTT END HET PG0 20 HETSYN PG0 PEG 6000 HETNAM PG0 2-(2-METHOXYETHOXY)ETHANOL FORMUL PG0 C5 H12 O3 RESIDUE PG1 53 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C9 C10 CONECT C3 4 C2 N4 C11 H12 CONECT N4 3 C3 C5 H11 CONECT C5 4 S1 N4 C6 H10 CONECT C6 4 C5 C7 N14 H9 CONECT C7 3 C6 O8 OG CONECT O8 1 C7 CONECT C9 4 C2 H14 H15 H16 CONECT C10 4 C2 H17 H18 H19 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 1 C11 CONECT N14 3 C6 C15 H8 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H6 H7 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H5 CONECT C20 3 C19 C21 H4 CONECT C21 3 C20 C22 H3 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C18 C22 H1 CONECT N 3 CA H H2 CONECT CA 4 N CB C H22 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H12 1 C3 CONECT H11 1 N4 CONECT H10 1 C5 CONECT H9 1 C6 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H8 1 N14 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H5 1 C19 CONECT H4 1 C20 CONECT H3 1 C21 CONECT HC22 1 C22 CONECT H1 1 C23 CONECT H 1 N CONECT H2 1 N CONECT H22 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET PG1 53 HETNAM PG1 PENICILLIN G ACYL-SERINE FORMUL PG1 C19 H23 N3 O7 S1 2- RESIDUE PG2 57 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O3 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 O4 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O5 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 2 C9 HO3 CONECT O4 1 C11 CONECT O5 2 C15 HO5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET PG2 57 HETSYN PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC AC HETSYN 2 PG2 ID HETNAM PG2 PROSTAGLANDIN D2 FORMUL PG2 C20 H32 O5 RESIDUE PG3 20 CONECT OA 2 CB HA CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET PG3 20 HETNAM PG3 GUANIDINE-3-PROPANOL FORMUL PG3 C4 H12 N3 O1 1+ RESIDUE PG4 31 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 HO5 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO5 1 O5 END HET PG4 31 HETNAM PG4 TETRAETHYLENE GLYCOL FORMUL PG4 C8 H18 O5 RESIDUE PG5 30 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET PG5 30 HETNAM PG5 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE FORMUL PG5 C8 H18 O4 RESIDUE PG6 44 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 C12 CONECT C12 4 O6 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET PG6 44 HETNAM PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY} HETNAM 2 PG6 -ETHANE FORMUL PG6 C12 H26 O6 RESIDUE PG7 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT N2 3 C2 HN2 H21 CONECT O6 2 C6 H6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT N1 2 C6 C2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN2 1 N2 CONECT H21 1 N2 CONECT H6 1 O6 CONECT H8 1 C8 xxCONECT HOP3 1 OP3 END HET PG7 37 HETNAM PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDRO HETNAM 2 PG7 XY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PG7 C10 H14 N5 O7 P1 RESIDUE PG8 75 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O5 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 H6 CONECT O5 2 C2 H7 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H8 H9 CONECT C5 4 C4 C6 O9 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 H25 H26 H27 CONECT O9 2 C5 C15 CONECT C15 3 O9 O10 C16 CONECT O10 1 C15 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 H40 H41 H42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O4 CONECT H7 1 O5 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C22 END HET PG8 75 HETNAM PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) FORMUL PG8 C22 H42 O10 P1 1- RESIDUE PG9 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CD1 3 CG1 CE HD1 CONECT CE 3 CD1 CD2 HE CONECT CD2 3 CE CG2 HD2 CONECT CG2 3 CB CD2 HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HE 1 CE CONECT HD2 1 CD2 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET PG9 20 HETNAM PG9 D-PHENYLGLYCINE FORMUL PG9 C8 H9 N1 O2 RESIDUE PGA 14 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 P C2 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT C2 4 O1P C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET PGA 14 HETNAM PGA 2-PHOSPHOGLYCOLIC ACID FORMUL PGA C2 H5 O6 P1 RESIDUE PGC 16 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 O1P H21 H22 CONECT N2 3 C1 O2 HN CONECT O2 2 N2 HO2 CONECT O1 1 C1 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET PGC 16 HETNAM PGC O-PHOSPHOGLYCOLOHYDROXAMATE FORMUL PGC C2 H6 N1 O6 P1 RESIDUE PGD 71 CONECT PB 4 O1B O2B O3B O5' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PA CONECT O3A 2 PA C10 CONECT PA 4 O3B O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C23 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 O17 N18 CONECT O17 1 C17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 H191 H192 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 C23 H22 CONECT C23 4 O11 C14 N22 H23 xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 END HET PGD 71 HETNAM PGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O HETNAM 2 PGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO HETNAM 3 PGD TIDE FORMUL PGD C20 H24 N10 O13 P2 S2 RESIDUE PGE 24 CONECT C1 4 O1 C2 H1 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H2 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H32 CONECT C4 4 C3 O3 H4 H42 CONECT O4 2 C6 HO4 CONECT C6 4 O4 C5 H6 H62 CONECT C5 4 C6 O3 H5 H52 CONECT O3 2 C4 C5 CONECT H1 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H52 1 C5 END HET PGE 24 HETNAM PGE TRIETHYLENE GLYCOL FORMUL PGE C6 H14 O4 RESIDUE PGF 33 CONECT C7 4 C8 H71 H72 H73 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 H151 H152 H153 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET PGF 33 HETNAM PGF 2,5,8,11-TETRAOXATRIDECANE FORMUL PGF C9 H20 O4 RESIDUE PGG 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 HO21 CONECT O3 1 P1 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN21 CONECT O6 1 C11 CONECT C12 4 N2 C13 H121 H122 CONECT C13 3 C12 O7 O8 CONECT O7 2 C13 HO71 CONECT O8 1 C13 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 xxCONECT HO21 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO71 1 O7 END HET PGG 38 HETSYN PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOP HETSYN 2 PGG HOSPHATE HETNAM PGG PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE FORMUL PGG C12 H15 N2 O8 P1 RESIDUE PGH 16 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 O1P H21 H22 CONECT N2 3 C1 O2 HN CONECT O2 2 N2 HO2 CONECT O1 1 C1 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 xxCONECT HOP3 1 O3P xxCONECT HOP4 1 O4P END HET PGH 16 HETNAM PGH PHOSPHOGLYCOLOHYDROXAMIC ACID FORMUL PGH C2 H6 N1 O6 P1 RESIDUE PGI 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT N1 3 C5 C8 C1 CONECT C8 3 N1 C7 H8 CONECT C7 3 C8 N2 C9 CONECT N2 3 C7 C1 HD CONECT C1 3 C2 N1 N2 CONECT C9 4 C7 C10 H9C1 H9C2 CONECT C10 4 C9 C14 H101 H102 CONECT C14 3 C10 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 H11 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H8 1 C8 CONECT HD 1 N2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H11 1 C11 END HET PGI 43 HETNAM PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6 HETNAM 2 PGI ,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL PGI C16 H21 N2 O4 1+ RESIDUE PGJ 49 CONECT C1 3 N2 C5 C17 CONECT N2 3 C1 O3 C6 CONECT O3 2 N2 C4 CONECT C4 3 O3 C5 O47 CONECT C5 3 C1 C4 C35 CONECT C6 4 N2 O7 H61 H62 CONECT O7 2 C6 C10 CONECT C10 4 O7 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C17 3 C1 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 O23 CONECT N22 2 C17 C21 CONECT O23 2 C21 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 O34 CONECT O34 2 C29 H34 CONECT C35 3 C5 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 F45 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT F45 1 C38 CONECT O47 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 O34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 END HET PGJ 49 HETNAM PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHEN HETNAM 2 PGJ OXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE FORMUL PGJ C22 H18 F1 N3 O5 RESIDUE PGK 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PGK 130 HETSYN PGK DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEARO HETSYN 2 PGK YL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) HETSYN 3 PGK ] (SODIUM SALT) HETNAM PGK (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGK ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-D HETNAM 3 PGK IBROMOOCTADECANOATE FORMUL PGK C40 H77 Br2 O10 P1 RESIDUE PGL 12 CONECT N 3 C HN1 HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT O3 2 P H6 xxCONECT HO2 1 O2 CONECT H6 1 O3 END HET PGL 12 HETNAM PGL (aminomethyl)phosphonic acid FORMUL PGL C1 H6 N1 O3 P1 RESIDUE PGM 76 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O4 HC31 HC32 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 1 P5 CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 HC71 HC72 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 HC91 HC92 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC CE HCD1 HCD2 CONECT CE 4 CD CF HCE1 HCE2 CONECT CF 4 CE CG HCF1 HCF2 CONECT CG 4 CF CH HCG1 HCG2 CONECT CH 4 CG CI HCH1 HCH2 CONECT CI 4 CH CJ HCI1 HCI2 CONECT CJ 4 CI CK HCJ1 HCJ2 CONECT CK 4 CJ CL HCK1 HCK2 CONECT CL 4 CK CM HCL1 HCL2 CONECT CM 4 CL CN HCM1 HCM2 CONECT CN 4 CM CO HCN1 HCN2 CONECT CO 4 CN CP HCO1 HCO2 CONECT CP 4 CO HCP1 HCP2 HCP3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCF1 1 CF CONECT HCF2 1 CF CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCH1 1 CH CONECT HCH2 1 CH CONECT HCI1 1 CI CONECT HCI2 1 CI CONECT HCJ1 1 CJ CONECT HCJ2 1 CJ CONECT HCK1 1 CK CONECT HCK2 1 CK CONECT HCL1 1 CL CONECT HCL2 1 CL CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCO1 1 CO CONECT HCO2 1 CO CONECT HCP1 1 CP CONECT HCP2 1 CP CONECT HCP3 1 CP END HET PGM 76 HETSYN PGM LYSOPHOSPHATIDYLGLYCEROL HETNAM PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYC HETNAM 2 PGM EROL)] FORMUL PGM C22 H44 O9 P1 1- RESIDUE PGN 42 CONECT P1 4 O4P O5P O6P O3' CONECT O4P 1 P1 CONECT O5P 2 P1 HOP5 CONECT O6P 2 P1 HOP6 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PGN 42 HETNAM PGN 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE FORMUL PGN C10 H15 N5 O10 P2 RESIDUE PGO 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGO 13 HETNAM PGO S-1,2-PROPANEDIOL FORMUL PGO C3 H8 O2 RESIDUE PGP 43 CONECT P1 4 O4P O5P O6P O3' CONECT O4P 1 P1 CONECT O5P 2 P1 HOP5 CONECT O6P 2 P1 HOP6 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PGP 43 HETNAM PGP GUANOSINE-3',5'-DIPHOSPHATE FORMUL PGP C10 H15 N5 O11 P2 RESIDUE PGQ 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGQ 13 HETNAM PGQ S-1,2-PROPANEDIOL FORMUL PGQ C3 H8 O2 RESIDUE PGR 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGR 13 HETNAM PGR R-1,2-PROPANEDIOL FORMUL PGR C3 H8 O2 RESIDUE PGS 42 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 2 C6 P CONECT P 4 S6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOA2 1 O2A xxCONECT HOA3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN1 1 N1 CONECT H2 1 C2 END HET PGS 42 HETNAM PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE FORMUL PGS C10 H15 N4 O10 P2 S1 1+ RESIDUE PGT 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PGT 130 HETSYN PGT PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3 HETSYN 2 PGT -[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT) HETNAM PGT (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGT ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE FORMUL PGT C40 H79 O10 P1 RESIDUE PGU 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE1 1 OE1 CONECT HO 1 O END HET PGU 44 HETNAM PGU N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 PGU 4-yl}methyl)-L-glutamic acid FORMUL PGU C13 H19 N2 O9 P1 RESIDUE PGV 128 CONECT P 4 O11 O12 O13 O14 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 C04 C06 O05 H05 CONECT C06 4 C05 O06 H061 H062 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C19 CONECT O04 1 C19 CONECT O05 2 C05 H1 CONECT O06 2 C06 H06 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 1 P CONECT O14 2 P H14 CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H05 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H1 1 O05 CONECT H06 1 O06 xxCONECT H14 1 O14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PGV 128 HETSYN PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN-GLYCER HETSYN 2 PGV OL-3-PHOSPHOGLYCEROL HETNAM PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGV ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-1 HETNAM 3 PGV 1-ENOATE FORMUL PGV C40 H77 O10 P1 RESIDUE PGW 128 CONECT CAD 4 OAE C05 HAD HADA CONECT OAE 2 CAD HOAE CONECT OAF 2 C05 HOAF CONECT P 4 O11 O12 O13 O14 CONECT C01 4 C02 O03 H01 H01A CONECT C1 3 O01 C2 O02 CONECT O01 2 C1 C02 CONECT C02 4 C01 O01 C03 H02 CONECT C2 4 C1 C3 H2 H2A CONECT O02 1 C1 CONECT C03 4 C02 O11 H03 H03A CONECT C3 4 C2 C4 H3 H3A CONECT O03 2 C01 C19 CONECT C04 4 C05 O12 H04 H04A CONECT C4 4 C3 C5 H4 H4A CONECT O04 1 C19 CONECT C05 4 CAD OAF C04 H05 CONECT C5 4 C4 C6 H5 H5A CONECT C06 4 C07 C10 H06 H06A CONECT C6 4 C5 C7 H6 H6A CONECT C07 4 C06 C08 H07 H07A CONECT C7 4 C6 C8 H7 H7A CONECT C08 4 C07 C09 H08 H08A CONECT C8 4 C7 C9 H8 H8A CONECT C09 4 C08 C11 H09 H09A CONECT C9 3 C8 C10 H9 CONECT C10 3 C06 C9 H10 CONECT C11 4 C09 C12 H11 H11A CONECT O11 2 P C03 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 P C04 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P HO13 CONECT C14 4 C13 H14 H14A H14B CONECT O14 1 P CONECT C15 4 C16 C27 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C28 H18 H18A CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C15 C26 H27 H27A CONECT C28 4 C18 C30 H28 H28A CONECT C29 4 C30 H29 H29A H29B CONECT C30 4 C28 C29 H30 H30A CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H05 1 C05 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 xxCONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 END HET PGW 128 HETSYN PGW 1-Palmitoyl-2-Oleoyl-sn-Glycero-3-[Phospho-(1-glycerol) HETSYN 2 PGW ]; PHOSPHATIDYLGLYCEROL HETNAM PGW (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph HETNAM 2 PGW osphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-oct HETNAM 3 PGW adec-9-enoate FORMUL PGW C40 H77 O10 P1 RESIDUE PGX 58 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H81 CONECT C9 4 C8 C10 O3 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O4 H111 CONECT C12 4 C8 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 4 C14 C16 O5 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C9 O4 CONECT O4 2 C11 O3 CONECT O5 2 C15 O6 CONECT O6 2 O5 HO61 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 CONECT HO61 1 O6 END HET PGX 58 HETSYN PGX PROSTAGLANDIN G2 HETNAM PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1 HETNAM 2 PGX ]HEPT-5-YL]-HEPT-5-ENOIC ACID FORMUL PGX C20 H32 O6 RESIDUE PGY 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT CD1 3 CG1 CE HD1 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD1 CD2 HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HXT 1 OXT END HET PGY 20 HETNAM PGY PHENYLGLYCINE FORMUL PGY C8 H9 N1 O2 RESIDUE PGZ 61 CONECT O1B 1 C1B CONECT C1B 3 O1B C5B N1B CONECT C5B 3 C1B C6B C4B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C2B H7B CONECT C2B 3 C7B C8B C3B CONECT C8B 4 C2B H8B1 H8B2 H8B3 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C5B C3B H4B CONECT N1B 3 C1B C3A H1B CONECT C3A 4 N1B C4A C2A H3A CONECT C4A 4 C3A O4A C2D H4A CONECT O4A 2 C4A HA CONECT C2D 4 C4A C6A O5A H2D CONECT C6A 4 C2D O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C2D C1A CONECT C1A 4 O5A S1D C2A H1A CONECT S1D 2 C1A C1D CONECT C1D 4 S1D H1D1 H1D2 H1D3 CONECT C2A 4 C3A C1A O4P H2A CONECT O4P 2 C2A P CONECT P 4 O4P O3P O2P O1P CONECT O3P 2 P H3P CONECT O2P 1 P CONECT O1P 2 P C1C CONECT C1C 4 O1P C5C H1C1 H1C2 CONECT C5C 3 C1C C6C C4C CONECT C6C 3 C5C C7C H6C CONECT C7C 3 C6C C2C H7C CONECT C2C 3 C7C C3C H2C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C2C C4C H3C CONECT H1B 1 N1B CONECT H6B 1 C6B CONECT H4B 1 C4B CONECT H7B 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H3B 1 C3B CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H2A 1 C2A CONECT HA 1 O4A CONECT H2D 1 C2D CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H1A 1 C1A CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D xxCONECT H3P 1 O3P CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H6C 1 C6C CONECT H4C 1 C4C CONECT H7C 1 C7C CONECT H2C 1 C2C CONECT H3C 1 C3C END HET PGZ 61 HETNAM PGZ METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY HETNAM 2 PGZ -3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALA HETNAM 3 PGZ CTOPYRANOSIDE FORMUL PGZ C22 H28 N1 O8 P1 S1 RESIDUE PH0 66 CONECT O1 2 P HO1 CONECT C1 4 C2 C8 H11 H12A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 P N2 H8 CONECT C9 4 C10 P H91 H92 CONECT C10 4 C9 C11 C21 H10 CONECT C11 3 C10 O2 N1 CONECT C12 4 C13 C20 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C12 O3 O4 CONECT P 4 O1 C8 C9 O5 CONECT O5 1 P CONECT N2 3 C8 HN21 HN22 CONECT C21 4 C10 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O2 1 C11 CONECT N1 3 C11 C12 HN1 CONECT O3 2 C20 HO3 CONECT O4 1 C20 xxCONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN1 1 N1 CONECT HO3 1 O3 END HET PH0 66 HETNAM PH0 N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho HETNAM 2 PH0 sphoryl]-2-benzylpropanoyl}-L-phenylalanine FORMUL PH0 C27 H31 N2 O5 P1 RESIDUE PH1 133 CONECT O1 2 C1 C51 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43A CONECT C5 4 C3 C6 H51 H52A CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT O31 2 C31 C52 CONECT C31 4 O31 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT C51 4 O1 C52 H511 H512 CONECT C52 4 O31 C51 C53 H52 CONECT C53 4 C52 H531 H532 H533 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43A 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET PH1 133 HETSYN PH1 PHYTANYL MOIETY HETNAM PH1 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE FORMUL PH1 C43 H88 O2 RESIDUE PH2 23 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO4 1 O4 END HET PH2 23 HETNAM PH2 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE FORMUL PH2 C7 H9 N5 O2 RESIDUE PH3 20 CONECT CL 1 C4 CONECT C1 3 C2 C6 NE CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT NE 3 C1 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HN1 CONECT NH2 2 CZ HN2 CONECT OH 2 NH1 HO CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN2 1 NH2 CONECT HO 1 OH END HET PH3 20 HETNAM PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE FORMUL PH3 C7 H8 Cl1 N3 O1 RESIDUE PH4 31 CONECT N3 3 C4 O3 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O6 H6 H6A CONECT O62 2 P6 HO62 CONECT P6 4 O62 O63 O61 O6 CONECT O63 1 P6 CONECT O61 2 P6 HO61 CONECT O6 2 C6 P6 CONECT O3 2 N3 HO3 CONECT C2 3 N3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O1 O12 O13 O11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT O11 2 P1 HO11 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO62 1 O62 xxCONECT HO61 1 O61 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H1A 1 C1 xxCONECT HO13 1 O13 xxCONECT HO11 1 O11 END HET PH4 31 HETNAM PH4 3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen HETNAM 2 PH4 phosphate FORMUL PH4 C5 H13 N1 O10 P2 RESIDUE PH5 56 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 CB CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HB CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H9C1 H9C2 CONECT O9 2 C9 H9 CONECT CB 4 O2 CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H1B 1 O1B CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9 1 O9 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PH5 56 HETNAM PH5 2-PHENYL-PROP5AC FORMUL PH5 C19 H27 N1 O9 RESIDUE PH7 44 CONECT C1 3 C2 CB2 H1 CONECT C2 3 C1 N CD2 CONECT N 3 C2 C HN CONECT C 3 N O CC1 CONECT O 1 C CONECT CB2 3 C1 CB3 CB1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB6 3 CB5 CB4 OAB CONECT CB1 3 CB2 CB5 HB1 CONECT CB5 3 CB6 CB1 HB5 CONECT CA1 3 CA2 CA6 OAB CONECT CA2 3 CA1 CA3 BRA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CD2 3 C2 OC1 OC2 CONECT OC1 2 CD2 HC1 CONECT OC2 1 CD2 CONECT CC1 3 C CC2 CC6 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 CC5 HC4 CONECT CC5 3 CC4 CC6 HC5 CONECT CC6 3 CC1 CC5 HC6 CONECT CB4 3 CB3 CB6 HB4 CONECT OAB 2 CB6 CA1 CONECT BRA2 1 CA2 CONECT H1 1 C1 CONECT HN 1 N CONECT HB3 1 CB3 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HC1 1 OC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HC6 1 CC6 CONECT HB4 1 CB4 END HET PH7 44 HETNAM PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PR HETNAM 2 PH7 OPENOIC ACID FORMUL PH7 C22 H16 Br1 N1 O4 RESIDUE PH9 60 CONECT CB2 3 CB3 CB1 C1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB6 HB4 CONECT CB6 3 CB4 CB5 OAB CONECT CB5 3 CB6 CB1 HB5 CONECT CB1 3 CB2 CB5 HB1 CONECT C2 4 C1 N CO2 H2 CONECT C1 4 CB2 C2 H11 H12 CONECT N 3 C2 C HN CONECT C 3 N O CC1 CONECT CO2 3 C2 OC1 OC2 CONECT O 1 C CONECT OC1 2 CO2 HC1 CONECT OC2 1 CO2 CONECT OAB 2 CB6 CA1 CONECT CA1 3 OAB CA2 CA6 CONECT CA2 3 CA1 CA3 BRA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT BRA2 1 CA2 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC3 4 CC4 CC6 CC9 HC3 CONECT CC5 4 CC4 CC2 C10 HC5 CONECT CC2 4 CC5 CC1 HC21 HC22 CONECT CC6 4 CC3 CC1 HC61 HC62 CONECT CC1 4 C CC2 CC6 CC7 CONECT C10 4 CC5 CC8 H101 H102 CONECT CC8 4 C10 CC9 CC7 HC8 CONECT CC9 4 CC3 CC8 HC91 HC92 CONECT CC7 4 CC1 CC8 HC71 HC72 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB1 1 CB1 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN 1 N CONECT HC1 1 OC1 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC3 1 CC3 CONECT HC5 1 CC5 CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC8 1 CC8 CONECT HC91 1 CC9 CONECT HC92 1 CC9 CONECT HC71 1 CC7 CONECT HC72 1 CC7 END HET PH9 60 HETNAM PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOX HETNAM 2 PH9 Y)PHENYL]PROP-2-ENOIC ACID FORMUL PH9 C26 H28 Br1 N1 O4 RESIDUE PHA 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHA 22 HETNAM PHA PHENYLALANINAL FORMUL PHA C9 H11 N1 O1 RESIDUE PHB 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET PHB 16 HETNAM PHB P-HYDROXYBENZOIC ACID FORMUL PHB C7 H6 O3 RESIDUE PHC 25 CONECT N 3 C CA CB CONECT C 3 N O H CONECT O 1 C CONECT CA 4 N HA1 HA2 HA3 CONECT CB 4 N CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHC 25 HETNAM PHC N-METHYL-N-(METHYLBENZYL)FORMAMIDE FORMUL PHC C10 H13 N1 O1 RESIDUE PHD 21 CONECT N 3 CA H2 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG P CONECT OD2 1 CG CONECT P 4 OD1 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2O CONECT OP3 2 P H3O CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB xxCONECT H2O 1 OP2 xxCONECT H3O 1 OP3 CONECT HXT 1 OXT END HET PHD 21 HETNAM PHD ASPARTYL PHOSPHATE FORMUL PHD C4 H8 N1 O7 P1 RESIDUE PHE 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET PHE 23 HETNAM PHE PHENYLALANINE FORMUL PHE C9 H11 N1 O2 RESIDUE PHF 40 CONECT O01 3 HFA HFD HFE CONECT O02 4 HFA HFB HFC HFD CONECT OAE 2 HFA HFE CONECT OA1 2 HFA HA11 CONECT OAB 2 HFA HFB CONECT OBC 2 HFB HFC CONECT OBD 2 HFB HFD CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT OB3 2 HFB HB31 CONECT OCD 2 HFC HFD CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT OC3 2 HFC HC31 CONECT ODE 2 HFD HFE CONECT OD1 2 HFD HD11 CONECT OE1 2 HFE HE11 CONECT OE2 2 HFE HE21 CONECT OE3 2 HFE HE31 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 HFE P CONECT O2 2 HFD P CONECT O3 2 HFA P CONECT O4 1 P CONECT HA11 1 OA1 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HB31 1 OB3 CONECT HC11 1 OC1 CONECT HC21 1 OC2 CONECT HC31 1 OC3 CONECT HD11 1 OD1 CONECT HE11 1 OE1 CONECT HE21 1 OE2 CONECT HE31 1 OE3 END HET PHF 40 HETNAM PHF HF-OXO-PHOSPHATE CLUSTER PHF FORMUL PHF H11 Hf5 O23 P1 RESIDUE PHG 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HG CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HG 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET PHG 12 HETNAM PHG PHENYLMERCURY FORMUL PHG C6 H5 Hg1 RESIDUE PHH 16 CONECT C1 3 C2 C9 CL10 CONECT C2 3 C1 C3 C6 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 O11 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 CL8 C9 CONECT CL8 1 C8 CONECT C9 3 C1 C8 CL9 CONECT CL9 1 C9 CONECT CL10 1 C1 CONECT O11 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 END HET PHH 16 HETSYN PHH 4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE HETNAM PHH 4,5,6,7-TETRACHLORO-PHTHALIDE FORMUL PHH C8 H2 Cl4 O2 RESIDUE PHI 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 I CONECT I 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET PHI 23 HETNAM PHI IODO-PHENYLALANINE FORMUL PHI C9 H10 I1 N1 O2 RESIDUE PHJ 19 CONECT N 3 C C1 H CONECT C 3 N O OXT CONECT O 2 C N2 CONECT OXT 1 C CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 O H21 H22 CONECT H 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET PHJ 19 HETSYN PHJ N-[(AMINOOXY)CARBONYL]ANILINE HETNAM PHJ N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE FORMUL PHJ C7 H8 N2 O2 RESIDUE PHK 27 CONECT CB 4 CG CA H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H1 CONECT CD2 3 CG CE2 H5 CONECT CE1 3 CD1 CZ H2 CONECT CE2 3 CD2 CZ H4 CONECT CZ 3 CE1 CE2 H3 CONECT O 2 C H9 CONECT C1 4 CL C H11 H12 CONECT CL 1 C1 CONECT C 4 O C1 CA H CONECT N 3 CA H13 H14 CONECT CA 4 CB C N H8 CONECT H6 1 CB CONECT H7 1 CB CONECT H1 1 CD1 CONECT H5 1 CD2 CONECT H2 1 CE1 CONECT H4 1 CE2 CONECT H3 1 CZ CONECT H9 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H 1 C CONECT H13 1 N CONECT H14 1 N CONECT H8 1 CA END HET PHK 27 HETNAM PHK (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL FORMUL PHK C10 H14 Cl1 N1 O1 RESIDUE PHL 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHL 24 HETNAM PHL L-PHENYLALANINOL FORMUL PHL C9 H13 N1 O1 RESIDUE PHM 25 CONECT C1 4 C10 CL1 HM2 HM3 CONECT N1 3 C2 H H2 CONECT C2 4 N1 C3 C10 HA CONECT C3 4 C2 C4 HB2 HB3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 HD1 CONECT C6 3 C4 C8 HD2 CONECT C7 3 C5 C9 HE1 CONECT C8 3 C6 C9 HE2 CONECT C9 3 C7 C8 HZ CONECT C10 3 C1 C2 O1 CONECT O1 1 C10 CONECT CL1 1 C1 CONECT HM2 1 C1 CONECT HM3 1 C1 CONECT H 1 N1 CONECT H2 1 N1 CONECT HA 1 C2 CONECT HB2 1 C3 CONECT HB3 1 C3 CONECT HD1 1 C5 CONECT HD2 1 C6 CONECT HE1 1 C7 CONECT HE2 1 C8 CONECT HZ 1 C9 END HET PHM 25 HETNAM PHM (3S)-3-amino-1-chloro-4-phenylbutan-2-one FORMUL PHM C10 H12 Cl1 N1 O1 RESIDUE PHN 22 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 C1A CONECT C1A 3 N1 C4A C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET PHN 22 HETNAM PHN 1,10-PHENANTHROLINE FORMUL PHN C12 H8 N2 RESIDUE PHO 138 CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 2 C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 C1D C4D HND CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HNB 1 NB CONECT HND 1 ND END HET PHO 138 HETNAM PHO PHEOPHYTIN A FORMUL PHO C55 H74 N4 O5 RESIDUE PHP 106 CONECT C1 3 O1 OA1 N2 CONECT O1 1 C1 CONECT OA1 2 C1 CB1 CONECT CB1 4 OA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CDB CDL CONECT CDB 3 CG1 CEB HD11 CONECT CDL 3 CG1 CEL HD12 CONECT CEB 3 CDB CZ1 HE11 CONECT CEL 3 CDL CZ1 HE12 CONECT CZ1 3 CEB CEL HZ1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CGL CGM HB2 CONECT CGL 4 CB2 HG21 HG22 HG23 CONECT CGM 4 CB2 HG24 HG25 HG26 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 P3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CDD CDN CONECT CDD 3 CG3 CED HD31 CONECT CDN 3 CG3 CEN HD32 CONECT CED 3 CDD CZ3 HE31 CONECT CEN 3 CDN CZ3 HE32 CONECT CZ3 3 CED CEN HZ3 CONECT P3 4 CA3 O3 O3' CA4 CONECT O3 1 P3 CONECT O3' 2 P3 HO3' CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 P3 N4 CB4 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 3 CB4 CDE CDO CONECT CDE 3 CG4 CEE HD41 CONECT CDO 3 CG4 CEO HD42 CONECT CEE 3 CDE CZ4 HE41 CONECT CEO 3 CDO CZ4 HE42 CONECT CZ4 3 CEE CEO HZ4 CONECT N5 3 CA5 C6 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 CGF CGG HB5 CONECT CGF 4 CB5 HG51 HG52 HG53 CONECT CGG 4 CB5 HG54 HG55 HG56 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CB6 4 CG6 OA6 HB61 HB62 CONECT CG6 3 CB6 CDG CDQ CONECT CDG 3 CG6 CEG HD61 CONECT CEG 3 CDG CZ6 HE61 CONECT CEQ 3 CDQ CZ6 HE62 CONECT CDQ 3 CG6 CEQ HD62 CONECT CZ6 3 CEG CEQ HZ6 CONECT OA6 2 CB6 C6 CONECT C6 3 N5 OA6 O6 CONECT O6 1 C6 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD11 1 CDB CONECT HD12 1 CDL CONECT HE11 1 CEB CONECT HE12 1 CEL CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG21 1 CGL CONECT HG22 1 CGL CONECT HG23 1 CGL CONECT HG24 1 CGM CONECT HG25 1 CGM CONECT HG26 1 CGM CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD31 1 CDD CONECT HD32 1 CDN CONECT HE31 1 CED CONECT HE32 1 CEN CONECT HZ3 1 CZ3 xxCONECT HO3' 1 O3' CONECT HN4 1 N4 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HD41 1 CDE CONECT HD42 1 CDO CONECT HE41 1 CEE CONECT HE42 1 CEO CONECT HZ4 1 CZ4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT HG51 1 CGF CONECT HG52 1 CGF CONECT HG53 1 CGF CONECT HG54 1 CGG CONECT HG55 1 CGG CONECT HG56 1 CGG CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HD61 1 CDG CONECT HE61 1 CEG CONECT HE62 1 CEQ CONECT HD62 1 CDQ CONECT HZ6 1 CZ6 END HET PHP 106 HETNAM PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINI HETNAM 2 PHP C ACID FORMUL PHP C42 H51 N4 O8 P1 RESIDUE PHQ 18 CONECT C1 3 O1 O2 CL1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT CL1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET PHQ 18 HETNAM PHQ benzyl chlorocarbonate FORMUL PHQ C8 H7 Cl1 O2 RESIDUE PHR 59 CONECT O2P 2 P H2P CONECT P 4 O2P O3P O1P O27 CONECT O3P 1 P CONECT O1P 2 P H1P CONECT O27 2 P C20 CONECT C20 4 O27 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H2P 1 O2P xxCONECT H1P 1 O1P CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET PHR 59 HETNAM PHR 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HETNAM 2 PHR HEXANE 1-PHOSPHATE FORMUL PHR C16 H27 N4 O11 P1 RESIDUE PHS 7 CONECT P 4 O1P O2P O3P HP1 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HP1 1 P END HET PHS 7 HETNAM PHS PHOSPHONIC ACID FORMUL PHS H3 O3 P1 RESIDUE PHT 18 CONECT O8 1 C7 CONECT O9 2 C7 H9 CONECT C10 3 O11 O12 C2 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT C7 3 O8 O9 C3 CONECT C1 3 C2 C6 H1 CONECT C2 3 C10 C1 C3 CONECT C3 3 C7 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H9 1 O9 CONECT H12 1 O12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET PHT 18 HETNAM PHT PHTHALIC ACID FORMUL PHT C8 H6 O4 RESIDUE PHU 18 CONECT C1 3 N1 N2 O1 CONECT C2 3 C3 C4 N1 CONECT C3 3 C2 C6 H3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C5 C6 H7 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 HN2 HN2A CONECT O1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET PHU 18 HETSYN PHU Phenylurea HETNAM PHU 1-phenylurea FORMUL PHU C7 H8 N2 O1 RESIDUE PHV 85 CONECT C14 3 O14 O15 N13 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C41 H16 H16A CONECT C41 3 C16 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C12 CONECT C12 4 C21 C11 C31 H12 CONECT C11 4 C12 C10 N13 H11 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N13 3 C14 C11 HN13 CONECT C31 3 C12 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT N9 3 C10 C8 C8C CONECT C8 4 N9 C7 C8A H8 CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C8A 4 C8 C8B H8A H8AA CONECT C8B 4 C8A C8C H8B H8BA CONECT C8C 4 N9 C8B H8C H8CA CONECT P 4 C5 OP1 OP2 OP3 CONECT C1 4 O2 H1 H1A H1B CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 P C4 N6 H5 CONECT N6 3 C7 C5 HN6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H8 1 C8 CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H8C 1 C8C CONECT H8CA 1 C8C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET PHV 85 HETNAM PHV N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[( HETNAM 2 PHV 1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide FORMUL PHV C33 H40 N3 O8 P1 RESIDUE PHW 106 CONECT C14 3 O14 O15 N13 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C41 H161 H162 CONECT C41 3 C16 C46 C42 CONECT C46 3 C41 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C41 C43 H42 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C12 CONECT C12 4 C21 C11 C31 H12 CONECT C11 4 C12 C10 N13 H11 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N13 3 C14 C11 HN31 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N9 3 C10 C8 C8C CONECT C8 4 N9 C7 C8A H8C CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C8A 4 C8 C8B H8A1 H8A2 CONECT C8B 4 C8A C8C H8B1 H8B2 CONECT C8C 4 N9 C8B H8C1 H8C2 CONECT OP1 2 P HOP1 CONECT OP4 2 P H50 CONECT OP3 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT O2 2 C1 C2 CONECT C61 3 OP3 C411 C421 CONECT OP2 2 P C51 CONECT C51 3 OP2 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C7 C5 HN6 CONECT C411 3 C61 C451 H441 CONECT C421 3 C61 C431 H451 CONECT C431 3C421 C441 H461 CONECT C441 3C431 C451 H47 CONECT C451 3C411 C441 H48 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN31 1 N13 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H8C 1 C8 CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8C1 1 C8C CONECT H8C2 1 C8C xxCONECT HOP1 1 OP1 xxCONECT H50 1 OP4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H441 1C411 CONECT H451 1C421 CONECT H461 1C431 CONECT H47 1C441 CONECT H48 1C451 END HET PHW 106 HETNAM PHW N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{( HETNAM 2 PHW 1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4- HETNAM 3 PHW methoxybut-3-en-1-yl}-L-prolinamide FORMUL PHW C45 H48 N3 O9 P1 RESIDUE PHX 34 CONECT CAC 3 CAB CAN HAC CONECT CAB 3 CAC CAM HAB CONECT CAM 3 CAB CAQ HAM CONECT CAQ 3 CAM CAR HAQ CONECT CAR 3 CAQ CAN HAR CONECT CAN 3 CAC CAR CAO CONECT CAO 3 CAN NAD OAS CONECT NAD 2 CAO CAE CONECT OAS 2 CAO CAT CONECT CAT 3 OAS OAU CAE CONECT OAU 1 CAT CONECT CAE 3 NAD CAT CAF CONECT CAF 3 CAE NAG HAF CONECT NAG 3 CAF CAH HAG CONECT CAH 4 NAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ OAL OAP CONECT OAL 1 CAK CONECT OAP 2 CAK HAP CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAG 1 NAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAP 1 OAP END HET PHX 34 HETNAM PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL HETNAM 2 PHX ]AMINO}BUTANOIC ACID FORMUL PHX C14 H14 N2 O4 RESIDUE PHY 31 CONECT C1 4 C2 N1 P1 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C1' 4 C2' P1 H1'1 H1'2 CONECT C2' 4 C1' C3' C H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C 3 C2' O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT N1 3 C1 HN11 HN12 CONECT P1 4 C1 C1' O1P O2P CONECT O1P 1 P1 CONECT O2P 2 P1 P2 CONECT P2 4 O2P O3P O4P O5P CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT O5P 2 P2 HO5P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO2 1 O2 CONECT HN11 1 N1 CONECT HN12 1 N1 xxCONECT HO4P 1 O4P xxCONECT HO5P 1 O5P END HET PHY 31 HETNAM PHY 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC HETNAM 2 PHY ACID FORMUL PHY C6 H15 N1 O7 P2 RESIDUE PHZ 16 CONECT N1 3 N2 HN11 HN12 CONECT N2 3 N1 CG HN2 CONECT CG 3 N2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET PHZ 16 HETNAM PHZ 1-PHENYLHYDRAZINE FORMUL PHZ C6 H8 N2 RESIDUE PI 6 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 2 P HO4 xxCONECT HO4 1 O4 END HET PI 6 HETNAM PI HYDROGENPHOSPHATE ION FORMUL PI H1 O4 P1 2- RESIDUE PI0 74 CONECT C1 4 C4 C5 C3 H1 CONECT C2 3 C20 O2 N3 CONECT O3 1 S1 CONECT C4 4 C1 C6 H4 H4A CONECT C6 4 C4 H6 H6A H6B CONECT C7 3 C8 C12 H7 CONECT C9 4 S1 C8 H9 H9A CONECT C10 3 C12 C11 H10 CONECT C15 3 O1 N17 C5 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C18 4 C19 C28 N17 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C2 C19 H20 H20A CONECT C23 3 C24 C22 H23 CONECT C24 3 C23 C25 H24 CONECT C26 3 C22 N1 N2 CONECT C28 3 C18 O30 N31 CONECT C32 4 N31 C25 H32 H32A CONECT O1 1 C15 CONECT N17 3 C15 C18 HN17 CONECT O30 1 C28 CONECT N31 3 C28 C32 HN31 CONECT C22 3 C17 C23 C26 CONECT C25 3 C16 C24 C32 CONECT N1 2 C26 HN1 CONECT O2 1 C2 CONECT N3 3 C2 HN3 HN3A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C1 C15 N4 H5 CONECT C3 4 C1 H3 H3A H3B CONECT S1 4 O3 C9 N4 O4 CONECT O4 1 S1 CONECT C8 3 C7 C9 C13 CONECT C12 3 C7 C10 H12 CONECT C11 3 C10 C13 H11 CONECT C13 3 C8 C11 H13 CONECT N2 3 C26 HN2 HN2A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN17 1 N17 CONECT HN31 1 N31 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET PI0 74 HETNAM PI0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-me HETNAM 2 PI0 thyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]penta HETNAM 3 PI0 nediamide FORMUL PI0 C26 H36 N6 O5 S1 RESIDUE PI1 102 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42A CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 C33 CONECT C28 4 N27 C29 C31 H28 CONECT C29 3 C28 O30 N34 CONECT O30 1 C29 CONECT C31 4 C28 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N27 C32 H331 H332 CONECT N34 3 C29 C35 H34 CONECT C35 4 N34 C36 C38 H35 CONECT C36 3 C35 O37 N42 CONECT O37 1 C36 CONECT C38 4 C35 C39 C40 H38 CONECT C39 4 C38 C41 H391 H392 CONECT C40 4 C38 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT N42 3 C36 C43 H42 CONECT C43 4 N42 C44 C46 H43 CONECT C44 3 C43 O45 N49 CONECT O45 1 C44 CONECT C46 4 C43 C47 C48 H46 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C46 H481 H482 H483 CONECT N49 3 C44 H491 H492 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 N49 CONECT H492 1 N49 END HET PI1 102 HETSYN PI1 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1 HETNAM PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY HETNAM 2 PI1 CLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HY HETNAM 3 PI1 DROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBA HETNAM 4 PI1 MOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE FORMUL PI1 C34 H53 N7 O8 RESIDUE PI2 68 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET PI2 68 HETSYN PI2 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2 HETNAM PI2 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DI HETNAM 2 PI2 OXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13 HETNAM 3 PI2 (17),14-TRIEN-8-YL}-ACETAMIDE FORMUL PI2 C23 H36 N4 O5 RESIDUE PI3 70 CONECT C1 4 C4 C22 H11 H12A CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N12 CONECT O8 1 C7 CONECT C9 4 C6 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C23 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C17 C19 O21 CONECT O21 2 C20 C22 CONECT C22 4 C1 O21 H221 H222 CONECT C23 4 C13 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 N26 H251 H252 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PI3 70 HETSYN PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3 HETNAM PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPY HETNAM 2 PI3 L-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(1 HETNAM 3 PI3 7),14-TRIENE-6,9-DIONE FORMUL PI3 C24 H39 N3 O4 RESIDUE PI4 82 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT C33 3 C28 O34 N39 CONECT O34 1 C33 CONECT C35 4 C36 C37 C38 N39 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 H381 H382 H383 CONECT N39 3 C33 C35 H39 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 N39 END HET PI4 82 HETSYN PI4 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4 HETNAM PI4 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY HETNAM 2 PI4 CLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HY HETNAM 3 PI4 DROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMI HETNAM 4 PI4 DE FORMUL PI4 C28 H43 N5 O6 RESIDUE PI5 102 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 N6 H21 H22A CONECT C3 3 O4 C5 N6 CONECT O4 1 C3 CONECT C5 4 C1 C3 H51 H52 CONECT N6 3 C2 C3 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C19 C20 O25 CONECT C22 4 C14 C23 O24 H22 CONECT C23 4 C22 N26 H231 H232 CONECT O24 2 C22 H24 CONECT O25 2 C21 H25 CONECT N26 3 C23 C27 H26 CONECT C27 4 N26 C28 C37 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 3 C29 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C31 C33 O35 CONECT O35 2 C34 C36 CONECT C36 4 O35 C49 H361 H362 CONECT C37 3 C27 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 C43 H40 CONECT C41 3 C40 O42 N47 CONECT O42 1 C41 CONECT C43 4 C40 C44 C45 H43 CONECT C44 4 C43 C46 H441 H442 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT N47 3 C41 C48 H47 CONECT C48 4 N47 C49 H481 H482 CONECT C49 4 C36 C48 H491 H492 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H47 1 N47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 END HET PI5 102 HETSYN PI5 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5 HETNAM PI5 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11 HETNAM 2 PI5 .2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYD HETNAM 3 PI5 ROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PY HETNAM 4 PI5 RROLIDIN-1-YL)-BUTYRAMIDE FORMUL PI5 C37 H53 N5 O7 RESIDUE PI6 91 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OXT CM HC CONECT OXT 2 C4 HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM2 HM3 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3CD11 CZ1 HE11 CONECT CE21 3CD21 CZ1 HE21 CONECT CZ1 3CE11 CE21 OH CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG11 CG2 HB CONECT CG11 4 CB2 CD12 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT CD12 4CG11 HD12 HD13 HD14 CONECT OH 2 CZ1 C8 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1CD11 CONECT HD21 1CD21 CONECT HE11 1CE11 CONECT HE21 1CE21 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG12 1CG11 CONECT HG13 1CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1CD12 CONECT HD13 1CD12 CONECT HD14 1CD12 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 END HET PI6 91 HETSYN PI6 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6 HETNAM PI6 [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BIC HETNAM 2 PI6 YCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO HETNAM 3 PI6 )-2-HYDROXY-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER FORMUL PI6 C33 H48 N4 O6 RESIDUE PI7 101 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 H5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N12 CONECT O8 1 C7 CONECT C9 4 C6 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 O24 CONECT C21 4 C13 C22 O23 H21 CONECT C22 4 C21 N25 H221 H222 CONECT O23 2 C21 H23 CONECT O24 2 C20 H24 CONECT N25 3 C22 C26 H25 CONECT C26 4 N25 C27 C36 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C33 H30 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C48 H351 H352 CONECT C36 3 C26 O37 N38 CONECT O37 1 C36 CONECT N38 3 C36 C39 H38 CONECT C39 4 N38 C40 C42 H39 CONECT C40 3 C39 O41 N46 CONECT O41 1 C40 CONECT C42 4 C39 C43 C44 H42 CONECT C43 4 C42 C45 H431 H432 CONECT C44 4 C42 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT N46 3 C40 C47 H46 CONECT C47 4 N46 C48 H471 H472 CONECT C48 4 C35 C47 H481 H482 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H46 1 N46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET PI7 101 HETSYN PI7 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 HETNAM PI7 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11 HETNAM 2 PI7 .2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDR HETNAM 3 PI7 OXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLA HETNAM 4 PI7 MINO-BUTYRAMIDE FORMUL PI7 C36 H53 N5 O7 RESIDUE PI8 105 CONECT N1 3 C2 C10 HN11 CONECT C2 4 N1 C1 C3 H21 CONECT C1 4 C2 O1 C9 H11 CONECT O1 2 C1 HO11 CONECT C9 4 C1 C8 H91 H92 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C4 3 C3 C5 H41 CONECT C7 3 C8 C6 H71 CONECT C5 3 C4 C6 H51 CONECT C6 3 C7 C5 H61 CONECT C11 4 C12 C10 C19 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H181 CONECT C14 3 C13 C15 H141 CONECT C17 3 C18 C16 H171 CONECT C15 3 C14 C16 H151 CONECT C16 3 C17 C15 H161 CONECT C10 3 N1 C11 O2 CONECT O2 1 C10 CONECT C19 4 C11 C20 H191 H192 CONECT O3 2 C20 HO31 CONECT C20 4 C19 O3 C21 H201 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN21 CONECT C22 4 N2 C23 C30 H221 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C29 3 C24 C28 H291 CONECT C28 3 C29 C27 H281 CONECT C27 3 C26 C28 O6 CONECT O6 2 C27 C41 CONECT C30 3 C22 O4 N3 CONECT O4 1 C30 CONECT N3 3 C30 C31 HN31 CONECT C31 4 N3 C32 C36 H311 CONECT C32 4 C31 C33 C34 H321 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C36 3 C31 O5 N4 CONECT O5 1 C36 CONECT N4 3 C36 C37 H41N CONECT C37 4 N4 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 O6 C40 H411 H412 CONECT HN11 1 N1 CONECT H21 1 C2 CONECT H11 1 C1 CONECT HO11 1 O1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H141 1 C14 CONECT H171 1 C17 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO31 1 O3 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN21 1 N2 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H281 1 C28 CONECT HN31 1 N3 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H41N 1 N4 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET PI8 105 HETSYN PI8 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8 HETNAM PI8 N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZ HETNAM 2 PI8 ABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL HETNAM 3 PI8 -(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANE HETNAM 4 PI8 AMIDE FORMUL PI8 C41 H54 N4 O6 RESIDUE PI9 91 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O1 N1 CONECT O1 1 C6 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT N1 3 C6 C7 HN11 CONECT C7 4 N1 C8 C11 H71 CONECT C8 4 C7 C10 C9 H81 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C11 3 C7 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 HN21 CONECT C12 4 N2 C13 C20 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C19 3 C14 C18 H191 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 O3 CONECT O3 2 C17 C1 CONECT C1 4 C2 O3 H11 H12 CONECT C20 4 C12 O4 C21 H20 CONECT O4 2 C20 HO4 CONECT C21 4 C20 N3 H211 H212 CONECT N3 3 C21 C22 S CONECT C22 4 N3 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C26 C25 H241 CONECT C26 4 C24 H261 H262 H263 CONECT C25 4 C24 H251 H252 H253 CONECT S 4 N3 O6 O5 C27 CONECT O6 1 S CONECT O5 1 S CONECT C27 3 S C32 C28 CONECT C32 3 C27 C31 H321 CONECT C28 3 C27 C29 H281 CONECT C31 3 C32 C30 H311 CONECT C29 3 C28 C30 H291 CONECT C30 3 C31 C29 N4 CONECT N4 3 C30 HN41 HN42 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H20 1 C20 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H291 1 C29 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PI9 91 HETNAM PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFON HETNAM 2 PI9 YL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPR HETNAM 3 PI9 OPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18- HETNAM 4 PI9 TRIENE FORMUL PI9 C32 H48 N4 O6 S1 RESIDUE PIA 36 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O31 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT O31 2 C3 HO' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HO' 1 O31 END HET PIA 36 HETNAM PIA [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5- HETNAM 2 PIA oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid FORMUL PIA C14 H15 N3 O4 RESIDUE PIB 67 CONECT C1 4 C2 C6 O1 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C1 C5 O6 HC6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 P3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O33 2 P3 HO33 CONECT C7 4 O13 C8 HC71 HC72 CONECT C8 4 C7 C9 O14 HC8 CONECT C9 4 C8 O15 HC91 HC92 CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 1 C10 CONECT O17 1 C14 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 xxCONECT HO11 1 O11 xxCONECT HO31 1 O31 xxCONECT HO33 1 O33 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET PIB 67 HETSYN PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O HETSYN 2 PIB -BUTANOYLGLYCERYL,3-O-PHOSPHO HETNAM PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(P HETNAM 2 PIB HOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL HETNAM 3 PIB BUTANOATE FORMUL PIB C17 H32 O16 P2 RESIDUE PIC 29 CONECT C1 4 C2 F1 F2 P CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 HC3 CONECT C7 3 C8 C12 C6 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 C5 CONECT C11 3 C2 C10 HC11 CONECT C12 3 C7 O1 O2 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 HC6 CONECT O1 2 C12 HO1 CONECT O2 1 C12 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HO1 1 O1 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 END HET PIC 29 HETNAM PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC HETNAM 2 PIC ACID FORMUL PIC C12 H9 F2 O5 P1 RESIDUE PID 96 CONECT C1 4 C2 C6 CM1 O1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 CM2 CM3 CONECT C6 4 C1 C5 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 O3 O4 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 O4 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CM4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CM5 CONECT C22 3 C21 C23 H22 CONECT C23 2 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 4 C24 C26 CM6 CM7 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 O6 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C24 C28 CM8 O5 CONECT C30 3 C31 O6 O7 CONECT C31 4 C30 H311 H312 H313 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT CM4 4 C14 HM41 HM42 HM43 CONECT CM5 4 C21 HM51 HM52 HM53 CONECT CM6 4 C25 HM61 HM62 HM63 CONECT CM7 4 C25 HM71 HM72 HM73 CONECT CM8 4 C29 HM81 HM82 HM83 CONECT O1 2 C1 C6 CONECT O2 2 C3 HO2 CONECT O3 1 C10 CONECT O4 2 C10 C12 CONECT O5 2 C29 HO5 CONECT O6 2 C27 C30 CONECT O7 1 C30 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET PID 96 HETNAM PID PERIDININ FORMUL PID C39 H50 O7 RESIDUE PIE 137 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 1 P CONECT O14 2 P C5' CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C47 H291 CONECT C47 3 C29 C48 H471 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C1' 4 C2' C6' O1' H1'1 CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3'1 CONECT C4' 4 C3' C5' O4' H4'1 CONECT C5' 4 O14 C4' C6' H5'1 CONECT C6' 4 C1' C5' O6' H6'1 CONECT O1' 2 C1' HO11 CONECT O2' 2 C2' HO21 CONECT O3' 2 C3' HO31 CONECT O4' 2 C4' HO41 CONECT O6' 2 C6' HO61 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 H551 H552 H553 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H453 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H6'1 1 C6' CONECT HO11 1 O1' CONECT HO21 1 O2' CONECT HO31 1 O3' CONECT HO41 1 O4' CONECT HO61 1 O6' CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H453 1 C46 END HET PIE 137 HETNAM PIE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL PIE C43 H80 O13 P1 1- RESIDUE PIF 91 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H9 H9A CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H11 H11A CONECT O11 1 P1 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 P1 HO12 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P1 C7 CONECT C14 4 C13 C15 H14 H14A CONECT O14 2 C8 C18 CONECT C15 4 C14 C16 H15 H15A CONECT O15 2 C9 C10 CONECT C16 4 C15 C17 H16 H16A CONECT O16 1 C10 CONECT C17 4 C16 H17 H17A H17B CONECT O17 1 C18 CONECT C18 3 O14 O17 C19 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O41 2 P4 HO41 CONECT O42 2 P4 HO42 CONECT O43 1 P4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 xxCONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 xxCONECT HO41 1 O41 xxCONECT HO42 1 O42 END HET PIF 91 HETSYN PIF L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE, D(+)SN1, HETSYN 2 PIF 2DI-O-OCTANOYLGLYCERYL HETNAM PIF (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetra HETNAM 2 PIF hydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 PIF ropane-1,2-diyl dioctanoate FORMUL PIF C25 H48 O16 P2 RESIDUE PIG 24 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 HO4 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 END HET PIG 24 HETNAM PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL FORMUL PIG C6 H14 O4 RESIDUE PIH 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 I6 CONECT I6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET PIH 12 HETNAM PIH IODOPHENYL FORMUL PIH C6 H5 I1 RESIDUE PII 137 CONECT OI1 2 P1 CI1 CONECT P1 4 OI1 O11 O13 O12 CONECT O11 2 P1 H11 CONECT O13 1 P1 CONECT O12 2 P1 C21 CONECT C21 4 O12 C24 H211 H212 CONECT C24 4 C21 O29 C25 H24 CONECT O29 2 C24 CO9 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 CO6 CONECT CO9 3 O29 OC9 CR1 CONECT OC9 1 CO9 CONECT CO6 3 O26 OC6 CL1 CONECT OC6 1 CO6 CONECT CR1 4 CO9 CR2 HR11 HR12 CONECT CR2 4 CR1 CR3 HR21 HR22 CONECT CL1 4 CO6 CL2 HL11 HL12 CONECT CL2 4 CL1 CL3 HL21 HL22 CONECT CR3 4 CR2 CR4 HR31 HR32 CONECT CR4 4 CR3 CR5 HR41 HR42 CONECT CR5 4 CR4 CR6 HR51 HR52 CONECT CR6 4 CR5 CR7 HR61 HR62 CONECT CR7 4 CR6 CR8 HR71 HR72 CONECT CR8 4 CR7 CR9 HR81 HR82 CONECT CR9 4 CR8 CRA HR91 HR92 CONECT CRA 4 CR9 CRB HC' HF CONECT CRB 4 CRA CRC HG HG1 CONECT CRC 4 CRB CRD HH HH1 CONECT CRD 4 CRC CRE HI HJ CONECT CRE 4 CRD CRF HK HL CONECT CRF 4 CRE CRG HM HN CONECT CRG 4 CRF HO HP HQ CONECT CL3 4 CL2 CL4 HL31 HL32 CONECT CL4 4 CL3 CL5 HL41 HL42 CONECT CL5 4 CL4 CL6 HL51 HL52 CONECT CL6 4 CL5 CL7 HL61 HL62 CONECT CL7 4 CL6 CL8 HL71 HL72 CONECT CL8 4 CL7 CL9 HL81 HL82 CONECT CL9 4 CL8 CLA HL91 HL92 CONECT CLA 4 CL9 CLB HR HS CONECT CLB 4 CLA CLC HT HU CONECT CLC 4 CLB CLD HV HW CONECT CLD 4 CLC CLE HX1 HX2 CONECT CLE 4 CLD CLF HY1 HY2 CONECT CLF 4 CLE HZ1 HZ2 HZ3 CONECT CI1 4 OI1 CI2 CI6 HI1 CONECT CI2 4 CI1 CI3 OI2 HI2 CONECT CI3 4 CI2 CI4 OI3 HI3 CONECT CI4 4 CI3 CI5 OI4 HI4 CONECT CI5 4 CI4 CI6 OI5 HI5 CONECT CI6 4 CI1 CI5 OI6 HI6 CONECT OI2 2 CI2 HA CONECT OI3 2 CI3 HB CONECT OI4 2 CI4 HC CONECT OI5 2 CI5 HD CONECT OI6 2 CI6 HE xxCONECT H11 1 O11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HR11 1 CR1 CONECT HR12 1 CR1 CONECT HR21 1 CR2 CONECT HR22 1 CR2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HR31 1 CR3 CONECT HR32 1 CR3 CONECT HR41 1 CR4 CONECT HR42 1 CR4 CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT HR71 1 CR7 CONECT HR72 1 CR7 CONECT HR81 1 CR8 CONECT HR82 1 CR8 CONECT HR91 1 CR9 CONECT HR92 1 CR9 CONECT HC' 1 CRA CONECT HF 1 CRA CONECT HG 1 CRB CONECT HG1 1 CRB CONECT HH 1 CRC CONECT HH1 1 CRC CONECT HI 1 CRD CONECT HJ 1 CRD CONECT HK 1 CRE CONECT HL 1 CRE CONECT HM 1 CRF CONECT HN 1 CRF CONECT HO 1 CRG CONECT HP 1 CRG CONECT HQ 1 CRG CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL81 1 CL8 CONECT HL82 1 CL8 CONECT HL91 1 CL9 CONECT HL92 1 CL9 CONECT HR 1 CLA CONECT HS 1 CLA CONECT HT 1 CLB CONECT HU 1 CLB CONECT HV 1 CLC CONECT HW 1 CLC CONECT HX1 1 CLD CONECT HX2 1 CLD CONECT HY1 1 CLE CONECT HY2 1 CLE CONECT HZ1 1 CLF CONECT HZ2 1 CLF CONECT HZ3 1 CLF CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI6 1 CI6 CONECT HA 1 OI2 CONECT HB 1 OI3 CONECT HC 1 OI4 CONECT HD 1 OI5 CONECT HE 1 OI6 END HET PII 137 HETNAM PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOH HETNAM 2 PII EXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HETNAM 3 PII HEPTADECANOATE FORMUL PII C42 H81 O13 P1 RESIDUE PIL 43 CONECT CL25 1 C24 CONECT C24 3CL25 C23 C18 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 N22 C19 H21 CONECT C19 3 C21 CL20 C18 CONECT CL20 1 C19 CONECT C18 3 C24 C19 N16 CONECT N16 3 C18 C15 H16 CONECT C15 3 N16 O17 C14 CONECT O17 1 C15 CONECT C14 3 C15 C13 C1 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 O10 C2 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C2 3 C9 C1 O3 CONECT C1 3 C14 C2 H1 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET PIL 43 HETSYN PIL PICLAMILAST HETNAM PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHO HETNAM 2 PIL XYBENZAMIDE FORMUL PIL C18 H18 Cl2 N2 O3 RESIDUE PIM 19 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET PIM 19 HETNAM PIM 4-PHENYL-1H-IMIDAZOLE FORMUL PIM C9 H8 N2 RESIDUE PIN 36 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 3 C2 C3 C4 CONECT C3 4 N1 C4' H31 H32 CONECT C4 4 N1 C3' H41 H42 CONECT C1' 4 C2' S1' H1'1 H1'2 CONECT C2' 4 C1' N1' H2'1 H2'2 CONECT N1' 3 C2' C3' C4' CONECT C3' 4 C4 N1' H3'1 H3'2 CONECT C4' 4 C3 N1' H4'1 H4'2 CONECT S1 4 C1 O1 O2 O3 CONECT S1' 4 C1' O1' O2' O3' CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O1' 1 S1' CONECT O2' 1 S1' CONECT O3' 2 S1' HO3' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO3 1 O3 CONECT HO3' 1 O3' END HET PIN 36 HETSYN PIN PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID HETNAM PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) FORMUL PIN C8 H18 N2 O6 S2 RESIDUE PIO 96 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 O51 O52 O53 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O13 2 P1 C1C CONECT C1A 3 O1A C2A O2C CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O3C CONECT O1B 1 C1B CONECT C1C 4 O13 C2C H1C H1CA CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C1B C3B H2B H2BA CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C1A C2C CONECT C3A 4 C2A C4A H3A H3AA CONECT C3B 4 C2B C4B H3B H3BA CONECT C3C 4 C2C O3C H3C H3CA CONECT O3C 2 C1B C3C CONECT O41 2 P4 H41 CONECT O42 1 P4 CONECT O43 2 P4 H43 CONECT C4A 4 C3A C5A H4A H4AA CONECT C4B 4 C3B C5B H4B H4BA CONECT O51 2 P5 H51 CONECT O52 2 P5 H52 CONECT O53 1 P5 CONECT C5A 4 C4A C6A H5A H5AA CONECT C5B 4 C4B C6B H5B H5BA CONECT C6A 4 C5A C7A H6A H6AA CONECT C6B 4 C5B C7B H6B H6BA CONECT C7A 4 C6A C8A H7A H7AA CONECT C7B 4 C6B C8B H7B H7BA CONECT C8A 4 C7A H8A H8AA H8AB CONECT C8B 4 C7B H8B H8BA H8BB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H2AA 1 C2A CONECT H3AA 1 C3A CONECT H4AA 1 C4A CONECT H5AA 1 C5A CONECT H6AA 1 C6A CONECT H7AA 1 C7A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H2BA 1 C2B CONECT H3BA 1 C3B CONECT H4BA 1 C4B CONECT H5BA 1 C5B CONECT H6BA 1 C6B CONECT H7BA 1 C7B CONECT H8BA 1 C8B CONECT H8BB 1 C8B CONECT H2C 1 C2C CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 xxCONECT H41 1 O41 xxCONECT H43 1 O43 xxCONECT H51 1 O51 xxCONECT H52 1 O52 xxCONECT H11 1 O11 END HET PIO 96 HETSYN PIO dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diph HETSYN 2 PIO osphate HETNAM PIO [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2, HETNAM 2 PIO 3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-ph HETNAM 3 PIO osphoryl]oxy-propyl] octanoate FORMUL PIO C25 H49 O19 P3 RESIDUE PIP 17 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET PIP 17 HETNAM PIP PIPERIDINE FORMUL PIP C5 H11 N1 RESIDUE PIQ 29 CONECT N 3 C2 HN1 HN2 CONECT C2 3 N N1 N3 CONECT N1 3 C2 C7A CM CONECT C7A 3 N1 C7 C3A CONECT C7 3 C7A C6 H7 CONECT C6 3 C7 C1' C5 CONECT C1' 3 C6 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N3 2 C2 C3A CONECT CM 4 N1 HM1 HM2 HM3 CONECT C3A 3 C7A N3 N4 CONECT N4 2 C3A C5 CONECT C5 3 C6 N4 H5 CONECT HN1 1 N CONECT HN2 1 N CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5 1 C5 END HET PIQ 29 HETNAM PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE FORMUL PIQ C13 H12 N4 RESIDUE PIR 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' N4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C1' C4' HN4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PIR 32 HETNAM PIR 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL FORMUL PIR C11 H16 N2 O3 RESIDUE PIS 12 CONECT P1 4 O1 O2 O3 O5 CONECT O1 2 P1 P2 CONECT P2 4 O1 S1 O4 O6 CONECT S1 1 P2 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 2 P2 HO4 CONECT O5 1 P1 CONECT O6 1 P2 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 END HET PIS 12 HETSYN PIS THIOPYROPHOSPHATE HETNAM PIS TRIHYDROGEN THIODIPHOSPHATE FORMUL PIS H3 O6 P2 S1 1- RESIDUE PIT 30 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 OAD CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 H1 CONECT O2 2 C3 HA CONECT O3 2 C1 H3 CONECT OAD 2 C11 HAD CONECT H3 1 O3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H1 1 O1 CONECT HAD 1 OAD END HET PIT 30 HETSYN PIT 4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL HETNAM PIT PICEATANNOL FORMUL PIT C14 H12 O4 RESIDUE PIU 42 CONECT S1 4 O1 O2 N1 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 C15 CONECT C5 3 S1 C4 C6 CONECT C15 4 C2 C16 H151 H152 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C16 C10 C11 CONECT C7 3 C11 C8 H7 CONECT C9 3 C10 C8 H9 CONECT C10 3 N2 C9 C14 CONECT C11 3 N2 C7 C13 CONECT C8 3 C7 C9 C12 CONECT C12 4 C8 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET PIU 42 HETSYN PIU 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM HETNAM PIU 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYR HETNAM 2 PIU IDINIUM FORMUL PIU C16 H21 N2 O2 S1 1+ RESIDUE PIV 17 CONECT CT 4 C1 C2 C3 C CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C 3 CT O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET PIV 17 HETNAM PIV PIVALIC ACID FORMUL PIV C5 H10 O2 RESIDUE PIW 19 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET PIW 19 HETNAM PIW 1-phenyl-1H-imidazole FORMUL PIW C9 H8 N2 RESIDUE PIX 46 CONECT O9 1 C8 CONECT C8 3 O9 N3 OXT CONECT N3 3 C8 C2 C4 CONECT C2 4 N3 C1 H21C H22C CONECT C1 4 C2 C6 H11C H12C CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C12 H71C H72C CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 O18 CONECT O18 2 C16 C19 CONECT C19 3 O18 C20 N24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT N24 2 C19 C23 CONECT C23 3 N24 C24 H23 CONECT C24 3 C21 C23 C25 CONECT C25 4 C24 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT OXT 2 C8 HOT CONECT HOT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H6 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET PIX 46 HETNAM PIX 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piper HETNAM 2 PIX idine-1-carboxylic acid FORMUL PIX C19 H19 F3 N2 O3 RESIDUE PIY 19 CONECT N1 3 C2 C4 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 H4 CONECT C5 3 N3 C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 END HET PIY 19 HETNAM PIY 2-phenyl-1H-imidazole FORMUL PIY C9 H8 N2 RESIDUE PJ2 54 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAT CONECT OAC 1 CAU CONECT OAD 2 CAT HOAD CONECT OAE 2 CAW HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAX HAI CONECT CAJ 3 CAN CAV HAJ CONECT CAK 4 CAA CAO HAK HAKA CONECT CAL 4 CAF CAP HAL HALA CONECT CAM 4 CAG CAX HAM HAMA CONECT CAN 4 CAJ CAW HAN HANA CONECT CAO 4 CAK CAQ HAO HAOA CONECT CAP 4 CAL CAR HAP HAPA CONECT CAQ 4 CAO CAS HAQ HAQA CONECT CAR 4 CAP CAT HAR HARA CONECT CAS 4 CAQ CAW HAS HASA CONECT CAT 3 OAB OAD CAR CONECT CAU 3 OAC CAH CAV CONECT CAV 3 CAJ CAU CAX CONECT CAW 4 OAE CAN CAS HAW CONECT CAX 4 CAI CAM CAV HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAW 1 CAW CONECT HAX 1 CAX END HET PJ2 54 HETSYN PJ2 delta12-prostaglandine J2 HETNAM PJ2 (5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic HETNAM 2 PJ2 acid FORMUL PJ2 C20 H30 O4 RESIDUE PJ7 14 CONECT N1 3 C5 HN1 HN1A CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O3 2 C6 C8 CONECT C5 3 N1 C6 C7 CONECT C6 3 O3 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 O3 C7 C9 CONECT C9 3 O1 O2 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H7 1 C7 END HET PJ7 14 HETNAM PJ7 4-aminofuran-2-carboxylic acid FORMUL PJ7 C5 H5 N1 O3 RESIDUE PJA 40 CONECT O 1 CAN CONECT CAN 3 O CBB H2 CONECT CBB 3 CAN CBF CAX CONECT CBF 3 CBB OAS CBG CONECT OAS 2 CBF CBE CONECT CBE 3 OAS CBA CBD CONECT CBA 3 CBE CAU CAL CONECT CAU 3 CBA OAH OAE CONECT OAH 1 CAU CONECT OAE 2 CAU H4 CONECT CAL 3 CBA CAZ H5 CONECT CAZ 3 CAL OAQ CAY CONECT OAQ 2 CAZ CAA CONECT CAA 4 OAQ H6 H7 H8 CONECT CAY 3 CAZ CAD CBD CONECT CAD 4 CAY H9 H10 H11 CONECT CBD 3 CBE CAY OAR CONECT OAR 2 CBD CBC CONECT CBC 3 OAR OAG CBG CONECT OAG 1 CBC CONECT CBG 3 CBF CBC CAW CONECT CAW 3 CBG CAC CAK CONECT CAC 4 CAW H12 H13 H14 CONECT CAK 3 CAW CAX H15 CONECT CAX 3 CBB CAK OAJ CONECT OAJ 2 CAX H16 CONECT H2 1 CAN CONECT H4 1 OAE CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAD CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAK CONECT H16 1 OAJ END HET PJA 40 HETSYN PJA Psoromic acid HETNAM PJA 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-di HETNAM 2 PJA benzo[b,e][1,4]dioxepine-6-carboxylic acid FORMUL PJA C18 H14 O8 RESIDUE PJC 49 CONECT C5 3 C6 C10 C2 CONECT C6 3 C5 N7 C27 CONECT C8 3 N12 N7 N9 CONECT C10 3 C5 N9 H10 CONECT N12 3 C8 C13 C23 CONECT C13 4 N12 C16 H13 H13A CONECT C20 4 C19 C23 H20 H20A CONECT C28 3 C27 C29 C35 CONECT F1 1 C2 CONECT C2 4 C5 F1 F3 F4 CONECT F3 1 C2 CONECT F4 1 C2 CONECT N7 2 C6 C8 CONECT N9 2 C8 C10 CONECT C16 4 C13 C19 H16 H16A CONECT C19 3 C20 C16 O26 CONECT C23 4 N12 C20 H23 H23A CONECT O26 1 C19 CONECT C27 3 C6 C28 C32 CONECT C29 3 C28 N30 O34 CONECT N30 3 C29 C32 HN30 CONECT C32 3 C27 N30 O33 CONECT O33 1 C32 CONECT O34 1 C29 CONECT C35 3 C28 C36 C41 CONECT C36 3 C35 N38 H36 CONECT N38 3 C36 C40 HN38 CONECT C40 3 N38 C41 C48 CONECT C41 3 C35 C40 C42 CONECT C42 3 C41 C44 H42 CONECT C44 3 C42 C46 H44 CONECT C46 3 C44 C48 H46 CONECT C48 3 C40 C46 H48 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN30 1 N30 CONECT H36 1 C36 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT HN38 1 N38 END HET PJC 49 HETNAM PJC 3-(1H-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluo HETNAM 2 PJC romethyl)pyrimidin-4-yl]-1H-pyrrole-2,5-dione FORMUL PJC C22 H16 F3 N5 O3 RESIDUE PJJ 46 CONECT N 3 C1 H1 H2 CONECT C1 4 N C2 C3 H3 CONECT C2 4 C1 O1 C10 H4 CONECT O1 2 C2 H5 CONECT C3 4 C1 C4 H6 H7 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H8 CONECT C6 3 C4 C8 H9 CONECT C7 3 C5 C9 H10 CONECT C8 3 C6 C9 H11 CONECT C9 3 C7 C8 H12 CONECT C10 4 C2 CA H13 H14 CONECT CA 4 C10 C C13 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT C13 4 CA C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 CA CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT HXT 1 OXT CONECT H2 1 N END HET PJJ 46 HETNAM PJJ (2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic HETNAM 2 PJJ acid FORMUL PJJ C19 H23 N1 O3 RESIDUE PK0 42 CONECT N4 3 C4 C5 C3 CONECT C31 4 C3 H1 H2 H3 CONECT C4 4 N4 H4 H5 H6 CONECT O2 1 C2 CONECT C2 3 O2 C3 N1 CONECT O5 1 C5 CONECT C5 3 N4 O5 N1 CONECT C3 4 N4 C31 C2 C1B CONECT C1B 3 C3 C2B C6B CONECT C2B 3 C1B C3B H7 CONECT C3B 3 C2B C4B H8 CONECT C4B 3 C3B C5B O4 CONECT C5B 3 C4B C6B H9 CONECT C6B 3 C1B C5B H10 CONECT O4 2 C4B H11 CONECT N1 3 C2 C5 C1A CONECT C1A 3 N1 C2A C6A CONECT C2A 3 C1A C3A H12 CONECT C3A 3 C2A C4A H13 CONECT C4A 3 C3A C5A C41 CONECT C5A 3 C4A C6A C51 CONECT C6A 3 C1A C5A H14 CONECT C41 2 C4A N41 CONECT N41 1 C41 CONECT C51 4 C5A F1 F2 F3 CONECT F1 1 C51 CONECT F2 1 C51 CONECT F3 1 C51 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C2B CONECT H8 1 C3B CONECT H9 1 C5B CONECT H10 1 C6B CONECT H11 1 O4 CONECT H12 1 C2A CONECT H13 1 C3A CONECT H14 1 C6A END HET PK0 42 HETNAM PK0 4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimida HETNAM 2 PK0 zolidin-1-yl]-2-(trifluoromethyl)benzonitrile FORMUL PK0 C19 H14 F3 N3 O3 RESIDUE PK1 38 CONECT N4 3 C4 C5 C3 CONECT C31 4 C3 H1 H2 H3 CONECT C4 4 N4 H4 H5 H6 CONECT O2 1 C2 CONECT C2 3 O2 C3 N1 CONECT S5 1 C5 CONECT C5 3 N4 S5 N1 CONECT C3 4 N4 C31 C2 C1B CONECT C1B 3 C3 C2B C6B CONECT C2B 3 C1B C3B H7 CONECT C3B 3 C2B C4B H8 CONECT C4B 3 C3B C5B O4 CONECT C5B 3 C4B C6B H9 CONECT C6B 3 C1B C5B H10 CONECT O4 2 C4B H11 CONECT N1 3 C2 C5 C1A CONECT C1A 3 N1 C2A C6A CONECT C2A 3 C1A C3A H12 CONECT C3A 3 C2A C4A H13 CONECT C4A 3 C3A C5A CL2 CONECT C5A 3 C4A C6A CL1 CONECT C6A 3 C1A C5A H14 CONECT CL1 1 C5A CONECT CL2 1 C4A CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C2B CONECT H8 1 C3B CONECT H9 1 C5B CONECT H10 1 C6B CONECT H11 1 O4 CONECT H12 1 C2A CONECT H13 1 C3A CONECT H14 1 C6A END HET PK1 38 HETNAM PK1 (5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dim HETNAM 2 PK1 ethyl-2-thioxoimidazolidin-4-one FORMUL PK1 C17 H14 Cl2 N2 O2 S1 RESIDUE PK2 54 CONECT C2 3 O14 N3 C1 CONECT O14 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N15 N5 CONECT N15 3 C4 HN15 HN1A CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C27 C23 H22 CONECT C27 4 C22 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C22 C24 H23 H23A CONECT C9 3 C10 N11 C8 CONECT N11 2 C9 C12 CONECT C12 3 N11 N16 N13 CONECT N16 3 C12 C17 HN16 CONECT C17 4 N16 H17 H17A H17B CONECT N13 3 C12 C8 HN13 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT HN3 1 N3 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN13 1 N13 CONECT H7 1 C7 END HET PK2 54 HETNAM PK2 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methyla HETNAM 2 PK2 mino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL PK2 C19 H27 N7 O1 RESIDUE PK3 34 CONECT N6 3 C11 C7 HN6 CONECT C11 3 N6 N5 N4 CONECT N5 3 C11 C12 HN5 CONECT C12 4 N5 H12 H12A H12B CONECT N4 2 C11 C6 CONECT C6 3 N4 C7 C5 CONECT C7 3 N6 C6 C8 CONECT C8 3 C7 C9 C3 CONECT C9 4 C8 C10 H9 H9A CONECT C3 3 C8 N2 C2 CONECT N2 2 C3 C4 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 HN3 HN3A CONECT N1 3 C4 C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C3 C1 C5 CONECT C5 3 C6 C2 H5 CONECT C10 4 C9 O2 H10 H10A CONECT O2 2 C10 HO2 CONECT HN6 1 N6 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO2 1 O2 END HET PK3 34 HETNAM PK3 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro- HETNAM 2 PK3 8H-imidazo[4,5-g]quinazolin-8-one FORMUL PK3 C12 H14 N6 O2 RESIDUE PKC 29 CONECT N1 3 C1 H1 H15 CONECT C1 4 N1 C2 C3 H2 CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 H14 H16 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 N1 CONECT H16 1 N2 END HET PKC 29 HETNAM PKC (2R,3S)-1,3-diamino-4-phenylbutan-2-ol FORMUL PKC C10 H16 N2 O1 RESIDUE PKF 104 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H22A H21 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT N1 3 C1 C9 C10 CONECT C9 4 N1 C12 H92 H91 CONECT C10 4 N1 C11 C13 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C9 C11 H122 H121 CONECT C13 3 C10 O3 N2 CONECT O3 1 C13 CONECT N2 3 C13 C15 H2 CONECT C14 4 C17 C19 H142 H141 CONECT C15 4 N2 C16 C18 H15 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C14 C16 H172 H171 CONECT C18 3 C15 O4 N4 CONECT O4 1 C18 CONECT C19 4 C14 N3 H192 H191 CONECT N3 4 C19 H33 H32 H31A CONECT N20 3 C28 P1 H20 CONECT O5 2 P1 H5O CONECT O6 1 P1 CONECT C21 3 C28 O7 N5 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C31 H24 CONECT N4 3 C18 C25 H4N1 CONECT C25 4 N4 C26 P1 H25 CONECT C26 4 C25 C27 H262 H261 CONECT C27 3 C22 C26 C30 CONECT C28 4 N20 C21 C29 H28 CONECT C29 4 C28 H293 H292 H291 CONECT O7 1 C21 CONECT C30 3 C27 C31 H30 CONECT C31 3 C24 C30 H31 CONECT P1 4 N20 O5 O6 C25 CONECT C32 4 O8 H323 H322 H321 CONECT O8 2 C32 C37 CONECT N5 3 C21 C33 C34 CONECT C33 4 N5 C36 H332 H331 CONECT C34 4 N5 C35 C37 H34 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C33 C35 H362 H361 CONECT C37 3 O8 C34 O9 CONECT O9 1 C37 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H2 1 N2 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H15 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H33 1 N3 CONECT H32 1 N3 CONECT H31A 1 N3 CONECT H20 1 N20 xxCONECT H5O 1 O5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H4N1 1 N4 CONECT H25 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H323 1 C32 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H34 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 END HET PKF 104 HETNAM PKF CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME FORMUL PKF C36 H52 N6 O9 P1 1+ RESIDUE PKR 20 CONECT N 3 CA CD C6 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C6 4 N HC HE HF CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HC 1 C6 CONECT HE 1 C6 CONECT HF 1 C6 CONECT HXT 1 OXT END HET PKR 20 HETNAM PKR (2S)-1-methylpyrrolidine-2-carbaldehyde FORMUL PKR C6 H11 N1 O2 RESIDUE PL0 19 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C7 3 N1 N2 N3 CONECT N1 3 C5 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C7 HN3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 END HET PL0 19 HETNAM PL0 1-phenylguanidine FORMUL PL0 C7 H9 N3 RESIDUE PL1 148 CONECT C1 3 C2 NA O1 CONECT C10 3 C12 C9 NG CONECT C12 3 C10 NH O12 CONECT C13 4 C14 C30 NH H13 CONECT C14 4 C13 C27 OH1 H14 CONECT C2 4 C1 C3 NB H2 CONECT C27 3 C14 C28 NJ CONECT C28 3 C27 NI H28 CONECT C29 3 NI NJ H29 CONECT C3 4 C2 NC H3E H3X CONECT C30 3 C13 NK O30 CONECT C31 4 C33 CB NK H31 CONECT C33 4 C31 C34 OH2 H33 CONECT C34 4 C33 C36 CC H34 CONECT C36 3 C34 NL O36 CONECT C37 4 C38 C40 NL H37 CONECT C38 4 C37 CD OH3 H38 CONECT C4 3 C5 ND O4 CONECT C40 3 C37 NM O40 CONECT C41 4 C42 NM H1E H1X CONECT C42 4 C41 C43 H2E H2X CONECT C43 3 C42 NN S43 CONECT C44 3 C45 S43 H44 CONECT C45 3 C44 C46 NN CONECT C46 3 C45 NO S46 CONECT C47 3 C48 S46 H47 CONECT C48 3 C47 C49 NO CONECT C49 3 C48 NP O49 CONECT C5 4 C4 C6 H5E H5X CONECT C51 4 C52 NP H6E H6X CONECT C52 4 C51 C53 H7E H7X CONECT C53 4 C52 NQ H8E H8X CONECT C54 4 C56 CE NQ H54 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C6 4 C5 C7 NC H6 CONECT C60 3 C59 C61 H60 CONECT C61 3 C56 C60 H61 CONECT C7 3 C6 NE NG CONECT C8 3 C9 NE NF CONECT C9 3 C10 C8 CA CONECT CA 4 C9 HAA HAB HAC CONECT CB 4 C31 HBA HBB HBC CONECT CC 4 C34 HCA HCB HCC CONECT CD 4 C38 HDA HDB HDC CONECT CE 4 C54 HEA HEB HEC CONECT NA 3 C1 HA1 HA2 CONECT NB 3 C2 HB1 HB2 CONECT NC 3 C3 C6 HNC CONECT ND 3 C4 HD1 HD2 CONECT NE 2 C7 C8 CONECT NF 3 C8 HF1 HF2 CONECT NG 3 C10 C7 CO CONECT NH 3 C12 C13 HNH CONECT NI 3 C28 C29 HNI CONECT NJ 2 C27 C29 CONECT NK 3 C30 C31 HNK CONECT NL 3 C36 C37 HNL CONECT NM 3 C40 C41 HNM CONECT NN 2 C43 C45 CONECT NO 2 C46 C48 CONECT NP 3 C49 C51 HNP CONECT NQ 3 C53 C54 HNQ CONECT O1 1 C1 CONECT O12 1 C12 CONECT O1P 2 O2P CO CONECT O2P 2 O1P H2P CONECT O30 1 C30 CONECT O36 1 C36 CONECT O4 1 C4 CONECT O40 1 C40 CONECT O49 1 C49 CONECT OH1 2 C14 HO1 CONECT OH2 2 C33 HO2 CONECT OH3 2 C38 HO3 CONECT S43 2 C43 C44 CONECT S46 2 C46 C47 CONECT CO 2 NG O1P CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6E 1 C51 CONECT H6X 1 C51 CONECT H7E 1 C52 CONECT H7X 1 C52 CONECT H8E 1 C53 CONECT H8X 1 C53 CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H6 1 C6 CONECT H60 1 C60 CONECT H61 1 C61 CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT HCA 1 CC CONECT HCB 1 CC CONECT HCC 1 CC CONECT HDA 1 CD CONECT HDB 1 CD CONECT HDC 1 CD CONECT HEA 1 CE CONECT HEB 1 CE CONECT HEC 1 CE CONECT HA1 1 NA CONECT HA2 1 NA CONECT HB1 1 NB CONECT HB2 1 NB CONECT HNC 1 NC CONECT HD1 1 ND CONECT HD2 1 ND CONECT HF1 1 NF CONECT HF2 1 NF CONECT HNH 1 NH CONECT HNI 1 NI CONECT HNK 1 NK CONECT HNL 1 NL CONECT HNM 1 NM CONECT HNP 1 NP CONECT HNQ 1 NQ CONECT H2P 1 O2P CONECT HO1 1 OH1 CONECT HO2 1 OH2 CONECT HO3 1 OH3 END HET PL1 148 HETNAM PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN FORMUL PL1 C48 H68 Co1 N17 O12 S2 1+ RESIDUE PL2 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT P 4 OP2 OP3 OP1 OP4 CONECT N 3 C4A CA HN CONECT CA 4 N CB HA1 HA2 CONECT CG 4 CB CD HG1 HG2 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP1 2 P HOP1 CONECT OP4 2 P C5M CONECT C5M 4 C5 OP4 H5M1 H5M2 CONECT CB 4 CA CG HB1 HB2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HNH2 CONECT NH1 3 CZ HH11 HH12 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HG1 1 CG CONECT HG2 1 CG xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 END HET PL2 48 HETNAM PL2 (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}- HETNAM 2 PL2 5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPH HETNAM 3 PL2 ATE FORMUL PL2 C13 H24 N5 O5 P1 RESIDUE PL3 51 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT O1 2 C1 HO CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 CA H9C1 H9C2 CONECT CA 4 C9 CB HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC CE HDC1 HDC2 CONECT CE 4 CD CF HEC1 HEC2 CONECT CF 4 CE CG HFC1 HFC2 CONECT CG 4 CF HGC1 HGC2 HGC3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HFC1 1 CF CONECT HFC2 1 CF CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HGC3 1 CG CONECT HO 1 O1 END HET PL3 51 HETNAM PL3 HEXADECAN-1-OL FORMUL PL3 C16 H34 O1 RESIDUE PL4 52 CONECT CB 4 CAL CA HB HBA CONECT CAA 4 CAV HAA HAAA HAAB CONECT CBA 4 NAR CAU CAN HBAA CONECT N 3 CA HN HNA CONECT OAI 1 PBB CONECT PBB 4 OAI OAJ OAE OAS CONECT OAJ 2 PBB HOAJ CONECT OAE 2 PBB HOAE CONECT OAS 2 PBB CAP CONECT CAP 4 OAS CAW HAP HAPA CONECT CAW 3 CAP CAK CAY CONECT CAK 3 CAW NAQ HAK CONECT NAQ 2 CAK CAV CONECT CAV 3 CAA NAQ CAX CONECT CAX 3 CAV OAH CAY CONECT OAH 2 CAX HOAH CONECT CAY 3 CAW CAX CAO CONECT CAO 4 CAY NAR HAO HAOA CONECT NAR 3 CBA CAO HNAR CONECT CAU 3 CBA OAG OAD CONECT OAG 2 CAU HOAG CONECT OAD 1 CAU CONECT CAN 4 CBA CAL HAN HANA CONECT CAL 4 CB CAN HAL HALA CONECT CA 4 CB N C HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBAA 1 CBA CONECT HN 1 N CONECT HNA 1 N xxCONECT HOAJ 1 OAJ xxCONECT HOAE 1 OAE CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAK 1 CAK CONECT HOAH 1 OAH CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAR 1 NAR CONECT HOAG 1 OAG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HA 1 CA CONECT HO 1 O END HET PL4 52 HETNAM PL4 (2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonoox HETNAM 2 PL4 y)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid FORMUL PL4 C15 H24 N3 O9 P1 RESIDUE PL5 50 CONECT OAI 2 PBB HOAI CONECT PBB 4 OAI OAJ OAE OAS CONECT OAJ 2 PBB HOAJ CONECT OAE 1 PBB CONECT OAS 2 PBB CAP CONECT CAP 4 OAS CAW HAP HAPA CONECT CAW 3 CAP CAL CAY CONECT CAL 3 CAW NAR HAL CONECT NAR 2 CAL CAV CONECT CAV 3 NAR CAA CAX CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAX 3 CAV OAH CAY CONECT OAH 2 CAX HOAH CONECT CAY 3 CAW CAX CAK CONECT CAK 3 CAY NAQ HAK CONECT NAQ 2 CAK CBA CONECT CBA 4 NAQ CAU CAO HBA CONECT CAU 3 CBA OAG OAD CONECT OAG 1 CAU CONECT OAD 2 CAU HOAD CONECT CAO 4 CBA CAM HAO HAOA CONECT CAM 4 CAO CB HAM HAMA CONECT CB 4 CAM CA HB HBB CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN HNA xxCONECT HOAI 1 OAI xxCONECT HOAJ 1 OAJ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAL 1 CAL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HBA 1 CBA CONECT HOAD 1 OAD CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HB 1 CB CONECT HBB 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HNA 1 N END HET PL5 50 HETNAM PL5 (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosph HETNAM 2 PL5 onooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedio HETNAM 3 PL5 ic acid FORMUL PL5 C15 H22 N3 O9 P1 RESIDUE PL6 42 CONECT OAE 1 PAY CONECT PAY 4 OAE OAI OAD OAQ CONECT OAI 2 PAY HOAI CONECT OAD 2 PAY HOAD CONECT OAQ 2 PAY CAN CONECT CAN 4 OAQ CAU HAN HANA CONECT CAU 3 CAN CAK CAW CONECT CAK 3 CAU NAO HAK CONECT NAO 2 CAK CAT CONECT CAT 3 NAO CAA CAV CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAV 3 CAT OAH CAW CONECT OAH 2 CAV HOAH CONECT CAW 3 CAU CAV CAJ CONECT CAJ 3 CAW N HAJ CONECT N 2 CAJ CA CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HOE2 CONECT OE1 1 CD xxCONECT HOAI 1 OAI xxCONECT HOAD 1 OAD CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAK 1 CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE2 1 OE2 END HET PL6 42 HETNAM PL6 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 2 PL6 din-4-yl}methylidene)-L-glutamic acid FORMUL PL6 C13 H17 N2 O9 P1 RESIDUE PL7 45 CONECT O16 2 C9 H16 CONECT C9 3 O16 O17 C10 CONECT O17 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C8 H111 H112 CONECT C8 3 C11 C12 N1 CONECT C12 3 C8 O19 O18 CONECT O19 1 C12 CONECT O18 2 C12 H18 CONECT N1 2 C8 O13 CONECT O13 2 N1 C5 CONECT C5 4 O13 C3 H5C1 H5C2 CONECT C3 4 C5 C4 N2 H3 CONECT C4 3 C3 O14 OXT CONECT O14 1 C4 CONECT N2 3 C3 C6 H2 CONECT C6 3 N2 O15 C7 CONECT O15 1 C6 CONECT C7 4 C6 O34 H7C1 H7C2 CONECT O34 2 C7 C35 CONECT C35 3 O34 C40 C36 CONECT C40 3 C35 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C35 C37 H36 CONECT OXT 2 C4 HOT CONECT H16 1 O16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 O18 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 N2 CONECT HOT 1 OXT CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H40 1 C40 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 END HET PL7 45 HETSYN PL7 PHENYLACETYL LACTIVICIN HETNAM PL7 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY} HETNAM 2 PL7 IMINO)PENTANEDIOIC ACID FORMUL PL7 C16 H18 N2 O9 RESIDUE PL8 49 CONECT CAA 4 CAT H1AA H2AA H3AA CONECT OAB 1 CAZ CONECT OAC 1 PBA CONECT OAD 2 CAK HOAD CONECT OAE 2 CAW HOAE CONECT OAF 2 PBA H21 CONECT OAG 2 PBA H22 CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAX HAI CONECT CAJ 3 NAR CAV HAJ CONECT CAK 4 OAD CAL H1AK H2AK CONECT CAL 4 CAK CAM H1AL H2AL CONECT CAM 4 CAL CAU H1AM H2AM CONECT CAN 4 NAP CAY H1AN H2AN CONECT CAO 4 OAS CAV H1AO H2AO CONECT NAP 3 CAN CAX HNAP CONECT NAQ 3 CAU CAZ HNAQ CONECT NAR 2 CAJ CAT CONECT OAS 2 CAO PBA CONECT CAT 3 CAA NAR CAW CONECT CAU 3 CAH CAM NAQ CONECT CAV 3 CAJ CAO CAY CONECT CAW 3 OAE CAT CAY CONECT CAX 3 CAI NAP CAZ CONECT CAY 3 CAN CAV CAW CONECT CAZ 3 OAB NAQ CAX CONECT PBA 4 OAC OAF OAG OAS CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT H1AK 1 CAK CONECT H2AK 1 CAK CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT H1AM 1 CAM CONECT H2AM 1 CAM CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AO 1 CAO CONECT H2AO 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ xxCONECT H21 1 OAF xxCONECT H22 1 OAG END HET PL8 49 HETNAM PL8 [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropy HETNAM 2 PL8 ridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl di HETNAM 3 PL8 hydrogen phosphate FORMUL PL8 C16 H22 N3 O7 P1 RESIDUE PL9 135 CONECT C2 3 C3 C1 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 C52 CONECT C6 3 C5 C1 C53 CONECT C1 3 C2 C6 O2 CONECT C7 4 C3 C8 HC71 HC72 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C53 4 C6 H531 H532 H533 CONECT O1 1 C4 CONECT O2 1 C1 CONECT HC2 1 C2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET PL9 135 HETSYN PL9 PLASTOQUINONE 9 HETNAM PL9 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6 HETNAM 2 PL9 ,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHE HETNAM 3 PL9 XADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUI HETNAM 4 PL9 NONE FORMUL PL9 C53 H80 O2 RESIDUE PLA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET PLA 44 HETSYN PLA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE HETNAM PLA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PLA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL PLA C13 H19 N2 O9 P1 RESIDUE PLB 38 CONECT CL20 1 C16 CONECT C16 3CL20 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 CL19 C13 CONECT CL19 1 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C11 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C2 H10 CONECT C2 3 N10 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O21 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 O9 O8 CONECT O9 1 C7 CONECT O8 2 C7 HO8 CONECT O21 2 C5 C22 CONECT C22 3 O21 N27 N23 CONECT N27 2 C22 C26 CONECT C26 3 N27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N23 H24 CONECT N23 2 C22 C24 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET PLB 38 HETSYN PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID HETNAM PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BEN HETNAM 2 PLB ZOIC ACID FORMUL PLB C18 H11 Cl2 N3 O4 RESIDUE PLC 107 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' CA' H9'1 H9'2 CONECT CA' 4 C9' CB' HT'1 HT'2 CONECT CB' 4 CA' HE'1 HE'2 HE'3 CONECT CB 3 C1B OB O3 CONECT C1B 4 CB C2B H1A1 H1A2 CONECT C2B 4 C1B C3B H2A1 H2A2 CONECT C3B 4 C2B C4B H3A1 H3A2 CONECT C4B 4 C3B C5B H4A1 H4A2 CONECT C5B 4 C4B C6B H5A1 H5A2 CONECT C6B 4 C5B C7B H6A1 H6A2 CONECT C7B 4 C6B C8B H7A1 H7A2 CONECT C8B 4 C7B C9B H8A1 H8A2 CONECT C9B 4 C8B CAA H9A1 H9A2 CONECT CAA 4 C9B CBA HTA1 HTA2 CONECT CBA 4 CAA HEA1 HEA2 HEA3 CONECT O' 1 C' CONECT OB 1 CB CONECT O2 2 C2 C' CONECT O3 2 C3 CB CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HT'1 1 CA' CONECT HT'2 1 CA' CONECT HE'1 1 CB' CONECT HE'2 1 CB' CONECT HE'3 1 CB' CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H3A1 1 C3B CONECT H3A2 1 C3B CONECT H4A1 1 C4B CONECT H4A2 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H7A1 1 C7B CONECT H7A2 1 C7B CONECT H8A1 1 C8B CONECT H8A2 1 C8B CONECT H9A1 1 C9B CONECT H9A2 1 C9B CONECT HTA1 1 CAA CONECT HTA2 1 CAA CONECT HEA1 1 CBA CONECT HEA2 1 CBA CONECT HEA3 1 CBA xxCONECT HOP2 1 O2P END HET PLC 107 HETNAM PLC DIUNDECYL PHOSPHATIDYL CHOLINE FORMUL PLC C32 H65 N1 O8 P1 1+ RESIDUE PLD 161 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' CA' H9'1 H9'2 CONECT CA' 4 C9' CB' HT'1 HT'2 CONECT CB' 4 CA' CC' HE'1 HE'2 CONECT CB 3 C1B OB O3 CONECT C1B 4 CB C2B H1A1 H1A2 CONECT C2B 4 C1B C3B H2A1 H2A2 CONECT C3B 4 C2B C4B H3A1 H3A2 CONECT C4B 4 C3B C5B H4A1 H4A2 CONECT C5B 4 C4B C6B H5A1 H5A2 CONECT C6B 4 C5B C7B H6A1 H6A2 CONECT C7B 4 C6B C8B H7A1 H7A2 CONECT C8B 4 C7B C9B H8A1 H8A2 CONECT C9B 4 C8B CAA H9A1 H9A2 CONECT CAA 4 C9B CBA HTA1 HTA2 CONECT CBA 4 CAA CCA HEA1 HEA2 CONECT O' 1 C' CONECT OB 1 CB CONECT O2 2 C2 C' CONECT O3 2 C3 CB CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT CC' 4 CB' CD' HA'1 HA'2 CONECT CD' 4 CC' CE' HB'1 HB'2 CONECT CE' 4 CD' CF' HC'1 HC'2 CONECT CF' 4 CE' CG' HD'1 HD'2 CONECT CG' 4 CF' CH' HF'1 HF'2 CONECT CH' 4 CG' CI' HG'1 HG'2 CONECT CI' 4 CH' CJ' HH'1 HH'2 CONECT CJ' 4 CI' CK' HI'1 HI'2 CONECT CK' 4 CJ' HJ'1 HJ'2 HJ'3 CONECT CCA 4 CBA CDA HAA1 HAA2 CONECT CDA 4 CCA CEA HBA1 HBA2 CONECT CEA 4 CDA CFA HCA1 HCA2 CONECT CFA 4 CEA CGA HDA1 HDA2 CONECT CGA 4 CFA CHA HFA1 HFA2 CONECT CHA 4 CGA CIA HGA1 HGA2 CONECT CIA 4 CHA CJA HHA1 HHA2 CONECT CJA 4 CIA CKA HIA1 HIA2 CONECT CKA 4 CJA HJA1 HJA2 HJA3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HT'1 1 CA' CONECT HT'2 1 CA' CONECT HE'1 1 CB' CONECT HE'2 1 CB' CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H3A1 1 C3B CONECT H3A2 1 C3B CONECT H4A1 1 C4B CONECT H4A2 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H7A1 1 C7B CONECT H7A2 1 C7B CONECT H8A1 1 C8B CONECT H8A2 1 C8B CONECT H9A1 1 C9B CONECT H9A2 1 C9B CONECT HTA1 1 CAA CONECT HTA2 1 CAA CONECT HEA1 1 CBA CONECT HEA2 1 CBA xxCONECT HOP2 1 O2P CONECT HA'1 1 CC' CONECT HA'2 1 CC' CONECT HB'1 1 CD' CONECT HB'2 1 CD' CONECT HC'1 1 CE' CONECT HC'2 1 CE' CONECT HD'1 1 CF' CONECT HD'2 1 CF' CONECT HF'1 1 CG' CONECT HF'2 1 CG' CONECT HG'1 1 CH' CONECT HG'2 1 CH' CONECT HH'1 1 CI' CONECT HH'2 1 CI' CONECT HI'1 1 CJ' CONECT HI'2 1 CJ' CONECT HJ'1 1 CK' CONECT HJ'2 1 CK' CONECT HJ'3 1 CK' CONECT HAA1 1 CCA CONECT HAA2 1 CCA CONECT HBA1 1 CDA CONECT HBA2 1 CDA CONECT HCA1 1 CEA CONECT HCA2 1 CEA CONECT HDA1 1 CFA CONECT HDA2 1 CFA CONECT HFA1 1 CGA CONECT HFA2 1 CGA CONECT HGA1 1 CHA CONECT HGA2 1 CHA CONECT HHA1 1 CIA CONECT HHA2 1 CIA CONECT HIA1 1 CJA CONECT HIA2 1 CJA CONECT HJA1 1 CKA CONECT HJA2 1 CKA CONECT HJA3 1 CKA END HET PLD 161 HETNAM PLD DIUNDECYL PHOSPHATIDYL CHOLINE FORMUL PLD C50 H101 N1 O8 P1 1+ RESIDUE PLE 24 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 4 C2 C5 H8 H9 CONECT C5 4 C4 N1 P1 H10 CONECT N1 3 C5 H11 H12 CONECT P1 4 C5 O1 O2 O3 CONECT O1 2 P1 H13 CONECT O2 1 P1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 N1 CONECT H12 1 N1 CONECT O3 2 P1 H14 xxCONECT H13 1 O1 xxCONECT H14 1 O3 END HET PLE 24 HETNAM PLE [(1R)-1-amino-3-methylbutyl]phosphonic acid FORMUL PLE C5 H14 N1 O3 P1 RESIDUE PLF 29 CONECT O 1 C1 CONECT C1 3 O CA1 OXT CONECT CA1 4 C1 CB1 N2 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N2 3 CA1 C2 N3 CONECT C2 3 N2 C H2 CONECT N3 2 N2 N1 CONECT N1 2 N3 C CONECT C 3 C2 N1 CA CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG N HD1C HD2C CONECT N 3 CA CD H CONECT OXT 2 C1 HXT CONECT HA1 1 CA1 CONECT HXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H 1 N CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD END HET PLF 29 HETNAM PLF 2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROP HETNAM 2 PLF IONIC ACID FORMUL PLF C9 H14 N4 O2 RESIDUE PLG 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 C N HA2 HA1 CONECT N 3 C4A CA H CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HXT 1 OXT CONECT HA2 1 CA CONECT HA1 1 CA CONECT H 1 N END HET PLG 35 HETSYN PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE HETNAM PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRI HETNAM 2 PLG DIN-4-YL-METHANE] FORMUL PLG C10 H15 N2 O7 P1 RESIDUE PLH 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C8 C9 HN2 CONECT N3 3 C10 C11 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET PLH 52 HETNAM PLH METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID FORMUL PLH C18 H27 N3 O4 RESIDUE PLI 36 CONECT OP2 1 P CONECT P 4 OP2 OP1 OP3 OP4 CONECT OP1 2 P HP1 CONECT OP3 2 P HP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 H3A CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 N H4A CONECT N 2 C4A CA CONECT CA 3 N CB C CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT xxCONECT HP1 1 OP1 xxCONECT HP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3A 1 O3A CONECT H4A 1 C4A CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HXT 1 OXT END HET PLI 36 HETNAM PLI (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHY HETNAM 2 PLI L]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID FORMUL PLI C11 H15 N2 O7 P1 RESIDUE PLJ 20 CONECT CM 4 OXT HM1 HM2 HM3 CONECT O 1 C CONECT CG 4 CB CD HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CD 4 CG N HD2 HD3 CONECT OXT 2 CM C CONECT C 3 O OXT CA CONECT CA 4 CB C N HA CONECT N 3 CD CA H CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HA 1 CA CONECT H 1 N END HET PLJ 20 HETNAM PLJ methyl L-prolinate FORMUL PLJ C6 H11 N1 O2 RESIDUE PLK 50 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 N11 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O11 O12 CONECT O11 2 C17 HA CONECT O12 1 C17 CONECT N11 3 C15 C21 H11 CONECT C21 4 N11 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 O21 C24 CONECT O21 2 C23 H21 CONECT C24 3 C23 C25 N21 CONECT C25 4 C24 H251 H252 H253 CONECT N21 2 C24 C26 CONECT C26 3 N21 C27 H26 CONECT C27 3 C22 C26 C28 CONECT C28 4 C27 O22 H281 H282 CONECT O22 2 C28 P CONECT P 4 O22 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 N11 CONECT HA 1 O11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H21 1 O21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET PLK 50 HETSYN PLK R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate HETNAM PLK (3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 PLK RIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID FORMUL PLK C15 H25 N2 O7 P1 RESIDUE PLL 9 CONECT C20 4 C21 PD H20 H20A CONECT C21 4 C20 PD C19 H21 CONECT PD 3 C20 C21 C19 CONECT C19 4 C21 PD H19 H19A CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 END HET PLL 9 HETNAM PLL Palladium(II) allyl complex FORMUL PLL C3 H5 Pd1 RESIDUE PLM 50 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 CA H91 H92 CONECT CA 4 C9 CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF HG1 HG2 HG3 CONECT H 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET PLM 50 HETNAM PLM PALMITIC ACID FORMUL PLM C16 H32 O2 RESIDUE PLO 55 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H211 H212 H213 CONECT O20 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PLO 55 HETSYN PLO PREGNENOLONE HETNAM PLO (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE FORMUL PLO C21 H32 O2 RESIDUE PLP 26 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PLP 26 HETSYN PLP VITAMIN B6 Phosphate HETNAM PLP PYRIDOXAL-5'-PHOSPHATE FORMUL PLP C8 H10 N1 O6 P1 RESIDUE PLQ 12 CONECT O5 1 C5 CONECT C5 3 O5 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 3 C6 C2 H1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET PLQ 12 HETSYN PLQ cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLAS HETSYN 2 PLQ TOQUINONE 9 HETNAM PLQ 1,4-benzoquinone FORMUL PLQ C6 H4 O2 RESIDUE PLR 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET PLR 27 HETSYN PLR 4'-DEOXYPYRIDOXINE PHOSPHATE HETNAM PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN P HETNAM 2 PLR HOSPHATE FORMUL PLR C8 H12 N1 O5 P1 RESIDUE PLS 39 CONECT N 3 CA C4A HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HXT 1 OXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PLS 39 HETSYN PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE HETNAM PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 PLS THYL]-SERINE FORMUL PLS C11 H17 N2 O8 P1 RESIDUE PLT 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 2 C4A CA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HNE CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET PLT 50 HETNAM PLT [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 PLT THYL]-L-TRYPTOPHANE FORMUL PLT C19 H20 N3 O7 P1 RESIDUE PLU 24 CONECT CA 4 CB N P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA HN1 HN2 CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N CONECT HN2 1 N xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 END HET PLU 24 HETNAM PLU LEUCINE PHOSPHONIC ACID FORMUL PLU C5 H14 N1 O3 P1 RESIDUE PLV 42 CONECT N 3 CA C4A HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB C7 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT C7 4 OG H71 H72 H73 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PLV 42 HETSYN PLV PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE HETNAM PLV N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PLV 4-YL}METHYL)-O-METHYL-L-SERINE FORMUL PLV C12 H19 N2 O8 P1 RESIDUE PLW 34 CONECT O 1 C CONECT C 3 O C1 OXT CONECT C1 4 C C2 N H1 CONECT C2 4 C1 H21C H22C H23C CONECT N 3 C1 C4 N1 CONECT C4 3 N C3 C5 CONECT C3 3 C4 N2 H3 CONECT N2 2 C3 N1 CONECT N1 2 N N2 CONECT C5 4 C4 N3 C6 H5 CONECT N3 3 C5 H31N H32N CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 C9 H81C H82C CONECT C9 4 C8 H91C H92C H93C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HXT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET PLW 34 HETNAM PLW (2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZ HETNAM 2 PLW OL-1-YL]-PROPIONIC ACID FORMUL PLW C10 H18 N4 O2 RESIDUE PLX 141 CONECT C23 4 C22 H231 H232 H233 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 O7 O6 H6 CONECT O7 2 C6 HO7 CONECT O6 2 C6 C4 CONECT C4 4 O6 C3 C5 H4 CONECT C3 4 C4 O4 H31 H32 CONECT O4 2 C3 P1 CONECT P1 4 O4 O1 O2 O3 CONECT O1 2 P1 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 4 C1 C1C C1B C1A CONECT C1C 4 N1 H1C1 H1C2 H1C3 CONECT C1B 4 N1 H1B1 H1B2 H1B3 CONECT C1A 4 N1 H1A1 H1A2 H1A3 CONECT O2 1 P1 CONECT C5 4 C4 O8 H51 H52 CONECT O8 2 C5 C24 CONECT C24 4 O8 O9 C25 H24 CONECT O9 2 C24 HO9 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT O3 2 P1 HO3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1C3 1 C1C CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 xxCONECT HO3 1 O3 END HET PLX 141 HETNAM PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-D HETNAM 2 PLX IMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHA HETNAM 3 PLX OCTACOSANE-6,6,11-TRIOL FORMUL PLX C42 H89 N1 O8 P1 1+ RESIDUE PLY 49 CONECT C1 3 O2 C2 H11 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 CA H91 H92 CONECT CA 4 C9 CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF HG1 HG2 HG3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET PLY 49 HETNAM PLY PALMITOYL FORMUL PLY C16 H32 O1 RESIDUE PLZ 41 CONECT N1 2 C12 C16 CONECT C2A 4 C12 H2A1 H2A2 H2A3 CONECT O3 2 C13 HO3 CONECT C4A 4 N9 C19 H4A1 H4A2 CONECT C5 4 C6 C8 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT P 4 O4P O2P O1P O3P CONECT N9 3 C4A C8 HN9 CONECT C8 4 C5 N9 H81 H82 CONECT C1 3 C6 O2 O4 CONECT O2 2 C1 HO2 CONECT O4 1 C1 CONECT C19 3 C4A C13 C15 CONECT C13 3 O3 C19 C12 CONECT C12 3 N1 C2A C13 CONECT C16 3 N1 C15 H16 CONECT C15 3 C19 C16 C5M CONECT C5M 4 C15 O4P H5M1 H5M2 CONECT O4P 2 P C5M CONECT O2P 1 P CONECT O1P 2 P HO1P CONECT O3P 2 P HO3P CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 CONECT H16 1 C16 CONECT H5M1 1 C5M CONECT H5M2 1 C5M xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P END HET PLZ 41 HETNAM PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 PLZ -4-YL}METHYL)AMINO]BUTANOIC ACID FORMUL PLZ C12 H19 N2 O7 P1 RESIDUE PM0 149 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC CAL CONECT CAC 3 CAB CAD CAG CONECT CAD 3 CAC OAE CAF CONECT OAE 1 CAD CONECT CAF 4 CAD HAF HAFA HAFB CONECT CAG 3 CAC OAH CAI CONECT OAH 2 CAG H4 CONECT CAI 4 CAG OAJ CBR HAI CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ HAK HAKA HAKB CONECT CAL 4 CAB CAM OAO CBR CONECT CAM 3 CAL OAN CBU CONECT OAN 1 CAM CONECT OAO 2 CAL CAP CONECT CAP 4 OAO CAQ OBQ HAP CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ OAS CBM HAR CONECT OAS 2 CAR CAT CONECT CAT 4 OAS CAU OBL HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAW CBH HAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY OBG HAX CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA OBB CBC CONECT CBA 4 CAZ HBA HBAA HBAB CONECT OBB 2 CAZ HOBB CONECT CBC 4 CAZ OBD CBE HBC CONECT OBD 2 CBC HOBD CONECT CBE 4 CBC CBF OBG HBE CONECT CBF 4 CBE HBF HBFA HBFB CONECT OBG 2 CAX CBE CONECT CBH 4 CAV OBI CBJ HBH CONECT OBI 2 CBH HOBI CONECT CBJ 4 CBH CBK OBL HBJ CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OBL 2 CAT CBJ CONECT CBM 4 CAR OBN CBO HBM CONECT OBN 2 CBM HOBN CONECT CBO 4 CBM CBP OBQ HBO CONECT CBP 4 CBO HBP HBPA HBPB CONECT OBQ 2 CAP CBO CONECT CBR 4 CAI CAL CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 3 CBS CBU CBV CONECT CBU 3 CAM CBT CBY CONECT CBV 3 CBT CBW HBV CONECT CBW 3 CBV CBX CCA CONECT CBX 3 CBW CBY CCE CONECT CBY 3 CBU CBX OBZ CONECT OBZ 2 CBY HOBZ CONECT CCA 3 CBW CCB HCA CONECT CCB 3 CCA CCC OCG CONECT CCC 3 CCB CCD CCE CONECT CCD 4 CCC HCD HCDA HCDB CONECT CCE 3 CBX CCC OCF CONECT OCF 2 CCE HOCF CONECT OCG 2 CCB CCH CONECT CCH 4 OCG OCI CCO HCH CONECT OCI 2 CCH CCJ CONECT CCJ 4 OCI CCK CCL HCJ CONECT CCK 4 CCJ HCK HCKA HCKB CONECT CCL 4 CCJ OCM CCN HCL CONECT OCM 2 CCL HOCM CONECT CCN 4 CCL CCO OCP HCN CONECT CCO 4 CCH CCN HCO HCOA CONECT OCP 2 CCN CCQ CONECT CCQ 4 OCP OCR CCY HCQ CONECT OCR 2 CCQ CCS CONECT CCS 4 OCR CCT CCU HCS CONECT CCT 4 CCS HCT HCTA HCTB CONECT CCU 4 CCS OCV CCW HCU CONECT OCV 2 CCU HOCV CONECT CCW 4 CCU OCX CCY HCW CONECT OCX 2 CCW HOCX CONECT CCY 4 CCQ CCW HCY HCYA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT H4 1 OAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HOBB 1 OBB CONECT HBC 1 CBC CONECT HOBD 1 OBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBH 1 CBH CONECT HOBI 1 OBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HBM 1 CBM CONECT HOBN 1 OBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBPB 1 CBP CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBV 1 CBV CONECT HOBZ 1 OBZ CONECT HCA 1 CCA CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCDB 1 CCD CONECT HOCF 1 OCF CONECT HCH 1 CCH CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCKA 1 CCK CONECT HCKB 1 CCK CONECT HCL 1 CCL CONECT HOCM 1 OCM CONECT HCN 1 CCN CONECT HCO 1 CCO CONECT HCOA 1 CCO CONECT HCQ 1 CCQ CONECT HCS 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HCTB 1 CCT CONECT HCU 1 CCU CONECT HOCV 1 OCV CONECT HCW 1 CCW CONECT HOCX 1 OCX CONECT HCY 1 CCY CONECT HCYA 1 CCY END HET PM0 149 HETSYN PM0 (1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy HETSYN 2 PM0 -beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyran HETSYN 3 PM0 osyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo HETSYN 4 PM0 -1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3- HETSYN 5 PM0 C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-b HETSYN 6 PM0 eta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arab HETSYN 7 PM0 ino-hexopyranoside HETNAM PM0 premithramycin B FORMUL PM0 C53 H72 O24 RESIDUE PM1 41 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 N3 C11 C13 CONECT C11 3 C10 N12 N35 CONECT N12 2 C4 C11 CONECT C13 3 C10 C14 O34 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 C24 O33 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 F36 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 F39 CONECT O33 1 C23 CONECT O34 1 C13 CONECT N35 3 C11 H351 H352 CONECT F36 1 C25 CONECT F39 1 C29 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H351 1 N35 CONECT H352 1 N35 END HET PM1 41 HETNAM PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN HETNAM 2 PM1 -3-YL]-PHENYL-METHANONE FORMUL PM1 C21 H13 F2 N3 O2 RESIDUE PM2 59 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 4 C4 N8 H7C1 H7C2 CONECT N8 3 C7 H8N1 H8N2 CONECT C9 4 C10 C13 H9C1 H9C2 CONECT C10 4 C9 N14 H101 H102 CONECT C11 3 O12 N14 C17 CONECT O12 1 C11 CONECT C13 4 C1 C9 C16 H13 CONECT N14 3 C10 C11 C15 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C13 C15 H161 H162 CONECT C17 3 C11 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 N21 H19 CONECT C20 3 C18 C22 C23 CONECT N21 2 C19 C23 CONECT C22 4 C20 C24 H221 H222 CONECT C23 3 C20 N21 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 3 C24 C26 C27 CONECT C26 3 C25 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C30 H29 CONECT C30 3 C28 C29 H30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8N1 1 N8 CONECT H8N2 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET PM2 59 HETSYN PM2 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- HETSYN 2 PM2 PYRIDIN-3-YL)-METHANONE HETNAM PM2 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERI HETNAM 2 PM2 DIN-4-YL)PHENYL]METHANAMINE FORMUL PM2 C26 H29 N3 O1 RESIDUE PM3 31 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH4 CONECT CH4 4 CZ P HH42 HH43 CONECT P 4 CH4 O1 O2 O3 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH42 1 CH4 CONECT HH43 1 CH4 xxCONECT HO1 1 O1 xxCONECT HO3 1 O3 CONECT HO 1 OXT END HET PM3 31 HETNAM PM3 2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID FORMUL PM3 C10 H14 N1 O5 P1 RESIDUE PM4 61 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 xxCONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET PM4 61 HETNAM PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM4 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIO HETNAM 3 PM4 ATE FORMUL PM4 C17 H33 N2 O7 P1 S1 RESIDUE PM5 64 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 xxCONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PM5 64 HETNAM PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM5 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHI HETNAM 3 PM5 OATE FORMUL PM5 C18 H35 N2 O7 P1 S1 RESIDUE PM6 14 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 S6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT S6 2 C6 HS6 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HS6 1 S6 END HET PM6 14 HETSYN PM6 6-Mercaptopurine HETNAM PM6 9H-purine-6-thiol FORMUL PM6 C5 H4 N4 S1 RESIDUE PM8 73 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 xxCONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PM8 73 HETNAM PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM8 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIO HETNAM 3 PM8 ATE FORMUL PM8 C21 H41 N2 O7 P1 S1 RESIDUE PM9 43 CONECT N 2 C4A CA CONECT C 3 O2 O1 CA CONECT O2 1 C CONECT CB 4 CG CA HBC1 HBC2 CONECT CG 4 CB SD HGC1 HGC2 CONECT SD 2 CG CE CONECT CE 4 SD HEC1 HEC2 HEC3 CONECT O1 2 C H1 CONECT C2 3 C2A C3 N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N C4 H4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 HN CONECT O1P 1 P CONECT O3P 2 P H3P CONECT O3 2 C3 H3 CONECT O2P 2 P H2P CONECT O4P 2 C5A P CONECT CA 3 N C CB CONECT P 4 O1P O3P O2P O4P CONECT H4 1 C4A CONECT H1 1 O1 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HEC3 1 CE CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT HN 1 N1 END HET PM9 43 HETNAM PM9 (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHY HETNAM 2 PM9 L]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL HETNAM 3 PM9 )BUTANOIC ACID FORMUL PM9 C13 H19 N2 O7 P1 S1 RESIDUE PMA 24 CONECT C1 3 C2 C3 C9 CONECT C2 3 C1 C6 C10 CONECT C3 3 C1 C5 H3 CONECT C4 3 C5 C6 C7 CONECT C5 3 C3 C4 C8 CONECT C6 3 C2 C4 H6 CONECT C7 3 C4 O5 O6 CONECT C8 3 C5 O7 O8 CONECT C9 3 C1 O1 O2 CONECT C10 3 C2 O3 O4 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT O5 1 C7 CONECT O6 2 C7 HO6 CONECT O7 1 C8 CONECT O8 2 C8 HO8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 END HET PMA 24 HETNAM PMA PYROMELLITIC ACID FORMUL PMA C10 H6 O8 RESIDUE PMB 16 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HG CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 4 C1 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT HG 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET PMB 16 HETNAM PMB PARA-MERCURY-BENZENESULFONIC ACID FORMUL PMB C6 H5 Hg1 O3 S1 RESIDUE PMC 22 CONECT C2 3 C3 N1 C CONECT C3 3 C2 CA C4 CONECT CA 4 C3 P1 HCA1 HCA2 CONECT P1 4 CA O3 O2 O1 CONECT O3 2 P1 HO3 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N1 HC6 CONECT N1 2 C2 C6 CONECT C 3 C2 OC1 OC2 CONECT OC1 1 C CONECT OC2 2 C HC2O CONECT HCA1 1 CA CONECT HCA2 1 CA xxCONECT HO3 1 O3 xxCONECT HO2 1 O2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2O 1 OC2 END HET PMC 22 HETNAM PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID FORMUL PMC C7 H8 N1 O5 P1 RESIDUE PMD 45 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4 N3' N4' CONECT C4 3 C4B C8 N5' CONECT C6B 3 C7B C9B N5' CONECT C7B 3 C6B N8' H7'1 CONECT C8 3 C4 N1' N8' CONECT C9B 4 C6B N0' H9'1 H9'2 CONECT C0' 3 C1' C5' N0' CONECT C1' 3 C0' C2' H1'1 CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C0' C4' C6' CONECT C6' 3 C5' C6 H6'1 CONECT C6 3 C6' C7' H61 CONECT C7' 3 C6 C8' CC' CONECT C8' 3 C7' C9' H8'1 CONECT C9' 3 C8' CA' H9B CONECT CA' 3 C9' CB' H10' CONECT CB' 3 CA' CC' H11' CONECT CC' 3 C7' CB' N0' CONECT N1' 2 C2B C8 CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N5' 2 C4 C6B CONECT N8' 2 C7B C8 CONECT N0' 3 C9B C0' CC' CONECT H7'1 1 C7B CONECT H9'1 1 C9B CONECT H9'2 1 C9B CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H61 1 C6 CONECT H8'1 1 C8' CONECT H9B 1 C9' CONECT H10' 1 CA' CONECT H11' 1 CB' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET PMD 45 HETNAM PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPIN HETNAM 2 PMD E FORMUL PMD C21 H17 N7 RESIDUE PME 39 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 HO6 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C10 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 C21 CONECT C21 4 O20 H211 H212 H213 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO6 1 O6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PME 39 HETSYN PME ASPARTAME HETNAM PME N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER FORMUL PME C14 H18 N2 O5 RESIDUE PMG 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB2 CB1 C CONECT CB2 4 CA HB21 HB22 HB23 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT HN 1 N CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET PMG 47 HETSYN PMG N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PMG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PMG 4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID FORMUL PMG C14 H21 N2 O9 P1 RESIDUE PMH 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N 3 C4A CA HN CONECT CA 3 N C CB CONECT C 3 CA O ND CONECT O 2 C HO CONECT ND 2 C OG CONECT OG 2 ND CB CONECT CB 3 CA OG HB CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT HN 1 N CONECT HO 1 O CONECT HB 1 CB END HET PMH 36 HETSYN PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE-HYDROXYI HETSYN 2 PMH SOXAZOLE HETNAM PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6- HETNAM 2 PMH METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PMH C11 H14 N3 O7 P1 RESIDUE PMI 26 CONECT O14 1 P10 CONECT P10 4 O14 O12 O13 C8' CONECT O12 2 P10 HO12 CONECT O13 2 P10 HO13 CONECT C8' 4 P10 C9' N11 C7' CONECT C9' 4 C8' C2' H9'1 H9'2 CONECT C2' 3 C9' C1' C3' CONECT N11 3 C8' H111 H112 CONECT C7' 4 C8' C1' H7'1 H7'2 CONECT C1' 3 C2' C7' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C2' C4' H3' xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H111 1 N11 CONECT H112 1 N11 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' END HET PMI 26 HETSYN PMI 2-AMINOINDAN-2-PHOSPHONIC ACID HETNAM PMI (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID FORMUL PMI C9 H12 N1 O3 P1 RESIDUE PMJ 68 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O10 O9 N11 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O10 1 S8 CONECT O9 1 S8 CONECT N11 3 S8 C12 HN11 CONECT C12 4 N11 C30 C13 H12 CONECT C30 4 C12 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 HN33 CONECT C34 3 N33 N35 N37 CONECT N35 3 C34 HN35 HN3A CONECT N37 2 C34 HN37 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C27 C23 CONECT C27 3 C24 N28 N29 CONECT N28 2 C27 HN28 CONECT N29 3 C27 HN29 HN2A CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT HN37 1 N37 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H23 1 C23 CONECT H22 1 C22 END HET PMJ 68 HETNAM PMJ N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzy HETNAM 2 PMJ l)glycinamide FORMUL PMJ C23 H32 N8 O4 S1 RESIDUE PML 23 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H12 1 O12 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H72 1 O72 END HET PML 23 HETNAM PML PIMELIC ACID FORMUL PML C7 H12 O4 RESIDUE PMM 26 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 N5 C4 C8A CONECT C8A 3 N8 N1 C4A CONECT C9 4 C6 O10 H91 H92 CONECT O10 2 C9 PA CONECT PA 4 O10 O1P O2P O3P CONECT O1P 1 PA CONECT O2P 2 PA HOP2 CONECT O3P 2 PA HOP3 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PMM 26 HETNAM PMM PTERIN-6-YL-METHYL-MONOPHOSPHATE FORMUL PMM C7 H8 N5 O5 P1 RESIDUE PMN 59 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 1 C21 CONECT O33 2 C21 HO33 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H131 H132 CONECT C14 4 C8 C15 H141 H142 CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HN28 1 N28 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 END HET PMN 59 HETNAM PMN PLATENSIMYCIN FORMUL PMN C24 H27 N1 O7 RESIDUE PMO 41 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT O10 2 C5 C11 CONECT C11 4 O10 H111 H112 H113 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET PMO 41 HETSYN PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-BENZOIM HETSYN 2 PMO IDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER HETNAM PMO N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE FORMUL PMO C13 H17 N2 O8 P1 RESIDUE PMP 29 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A HNA1 HNA2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HNA1 1 N4A CONECT HNA2 1 N4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PMP 29 HETSYN PMP PYRIDOXAMINE-5'-PHOSPHATE HETNAM PMP 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE FORMUL PMP C8 H13 N2 O5 P1 RESIDUE PMQ 20 CONECT C17 3 O18 N19 OXT CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT END HET PMQ 20 HETNAM PMQ benzylcarbamic acid FORMUL PMQ C8 H9 N1 O2 RESIDUE PMR 77 CONECT MG 4 NB NC ND NA CONECT CBB 3 CAB HBB HBBA CONECT CAB 3 CBB C3B HAB CONECT C3B 3 CAB C2B C4B CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB HMBA HMBB CONECT C1B 3 C2B CHB NB CONECT CHB 3 C1B C4A HHB CONECT NB 3 MG C1B C4B CONECT C4B 3 C3B NB CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC NC C2C CONECT NC 3 MG C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC HMCA HMCB CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC HACA CONECT CBC 4 CAC HBC HBCA HBCB CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD HMDA HMDB CONECT ND 3 MG C1D C4D CONECT C4D 3 ND C3D CHA CONECT C3D 3 C2D C4D CAD CONECT CAD 3 C3D OAD CBD CONECT OAD 1 CAD CONECT CBD 4 CAD CGD CHA HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD C2O CONECT C2O 4 O2D H2O H2OA H2OB CONECT CHA 3 C4D CBD C1A CONECT C1A 3 CHA NA C2A CONECT NA 3 MG C1A C4A CONECT C4A 3 CHB NA C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A HMA HMAA HMAB CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA HO2A CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAB 1 CAB CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HHD 1 CHD CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HBD 1 CBD CONECT H2O 1 C2O CONECT H2OA 1 C2O CONECT H2OB 1 C2O CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HO2A 1 O2A END HET PMR 77 HETNAM PMR Protochlorophyllide FORMUL PMR C35 H32 Mg1 N4 O5 2+ RESIDUE PMS 19 CONECT C 4 S C1 H2A H1 CONECT S 4 C O3S O2S O1S CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3S 2 S HO3S CONECT O2S 1 S CONECT O1S 1 S CONECT H2A 1 C CONECT H1 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3S 1 O3S END HET PMS 19 HETNAM PMS phenylmethanesulfonic acid FORMUL PMS C7 H8 O3 S1 RESIDUE PMT 69 CONECT O11 1 P' CONECT P' 4 O11 O12 O13 O7' CONECT O12 2 P' HP' CONECT O13 2 P' H4 CONECT O7' 2 P' C7' CONECT C7' 4 O7' C6' H7'1 H7'2 CONECT C6' 4 C7' C9' C8' C5' CONECT C9' 4 C6' H9'1 H9'2 H9'3 CONECT C8' 4 C6' H8'1 H8'2 H8'3 CONECT C5' 4 C6' O5' C4' H1 CONECT O5' 2 C5' H5' CONECT C4' 3 C5' O4' N3' CONECT O4' 1 C4' CONECT N3' 3 C4' C3' H3' CONECT C3' 4 N3' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 3 C2' O1' OP2 CONECT O1' 1 C1' CONECT OP2 2 C1' P CONECT P 4 OP2 OP1 OP3 O5B CONECT OP1 1 P CONECT OP3 2 P H3P CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H5'1 H5'' CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B H3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B H2 CONECT C1B 4 O4B C2B N1 H1' CONECT N1 3 C1B C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 xxCONECT HP' 1 O12 CONECT H4 1 O13 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H1 1 C5' CONECT H5' 1 O5' CONECT H3' 1 N3' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' xxCONECT H3P 1 OP3 CONECT H5'1 1 C5B CONECT H5'' 1 C5B CONECT H4' 1 C4B CONECT H3B 1 C3B CONECT H3 1 O3' CONECT H2' 1 C2B CONECT H2 1 O2' CONECT H1' 1 C1B CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PMT 69 HETSYN PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE HETNAM PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMI HETNAM 2 PMT DIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY] HETNAM 3 PMT -HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROX HETNAM 4 PMT Y-2,2- DIMETHYL-PROPYL] ESTER FORMUL PMT C18 H30 N4 O15 P2 RESIDUE PMU 46 CONECT C1 4 N1 C9 H1 H1A CONECT N1 3 C1 C5 C8 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C3 C7 CONECT O2 2 C10 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C9 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C15 CONECT C8 4 N1 C10 H8 H8A CONECT C9 4 C1 O3 C10 H9 CONECT C10 4 O2 C8 C9 H10 CONECT C11 4 C12 C18 C19 H11 CONECT C12 4 C11 H12 H12A H12B CONECT C15 3 C7 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N21 CONECT C18 4 C11 H18 H18A H18B CONECT N18 2 C17 C19 CONECT C19 3 C11 N18 C20 CONECT C20 3 C15 C19 H20 CONECT N21 3 C17 HN21 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET PMU 46 HETNAM PMU (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4- HETNAM 2 PMU hydroxyphenyl}pyrrolidine-3,4-diol FORMUL PMU C17 H22 N4 O3 RESIDUE PMV 27 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP3 OP1 O5 CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3A C3A C2 CONECT O3A 2 C3 HO3A CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3A 1 O3A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET PMV 27 HETSYN PMV PHOSPHOMEVALONATE HETNAM PMV (3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID FORMUL PMV C6 H13 O7 P1 RESIDUE PMX 36 CONECT C 3 O CA OXT CONECT N 3 CA CAF HN CONECT O 1 C CONECT CL 1 CAS CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OAA 1 CAF CONECT CAC 3 CAK CD2 HAC CONECT CAD 3 CAE CAN HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 N OAA CAE CONECT CAK 3 CAC OAL CAS CONECT OAL 2 CAK HOAL CONECT OAM 1 CAN CONECT CAN 3 CAD OAM OAU CONECT CAS 3 CL CAK CD1 CONECT OAU 2 CAN CAV CONECT CAV 4 OAU HAV HAVA HAVB CONECT CD1 3 CG CAS HD1 CONECT CD2 3 CG CAC HD2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HOAL 1 OAL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HOXT 1 OXT END HET PMX 36 HETSYN PMX (+)-Xylariamide A HETNAM PMX 3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine FORMUL PMX C14 H14 Cl1 N1 O6 RESIDUE PMY 144 CONECT NA 3 C1 HA1 HA2 CONECT C1 3 NA O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 NB C3 H2 CONECT NB 3 C2 HB1 HB2 CONECT C3 4 C2 NC H3E H3X CONECT NC 3 C3 C6 HNC CONECT ND 3 C4 HD1 HD2 CONECT C4 3 ND O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H5E H5X CONECT C6 4 NC C5 C7 H6 CONECT C7 3 C6 NE NG CONECT NE 2 C7 C8 CONECT C8 3 NE C9 NF CONECT NG 2 C7 C10 CONECT C10 3 NG C9 C12 CONECT C9 3 C8 C10 CA CONECT NF 3 C8 HF1 HF2 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C14 C30 H13 CONECT C14 4 C13 OH1 C27 H14 CONECT OH1 2 C14 HO1 CONECT C27 3 C14 NJ C28 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT NK 3 C30 C31 HNK CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C31 OH2 C34 H33 CONECT OH2 2 C33 HO2 CONECT C34 4 C33 CC C36 H34 CONECT CC 4 C34 HCA HCB HCC CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C38 C40 H37 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDA HDB HDC CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT NM 3 C40 C41 HNM CONECT C41 4 NM C42 H1E H1X CONECT C42 4 C41 C43 H2E H2X CONECT C43 3 C42 S43 NN CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT NN 2 C43 C45 CONECT C45 3 C44 NN C46 CONECT C46 3 C45 S46 NO CONECT S46 2 C46 C47 CONECT C47 3 S46 C48 H47 CONECT NO 2 C46 C48 CONECT C48 3 C47 NO C49 CONECT C49 3 C48 O49 NP CONECT O49 1 C49 CONECT NP 3 C49 C51 HNP CONECT C51 4 NP C52 H6E H6X CONECT C52 4 C51 C53 H7E H7X CONECT C53 4 C52 NQ H8E H8X CONECT NQ 3 C53 C54 HNQ CONECT CE 4 C54 HEA HEB HEC CONECT C54 4 NQ CE C56 H54 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C56 C60 H61 CONECT HA1 1 NA CONECT HA2 1 NA CONECT H2 1 C2 CONECT HB1 1 NB CONECT HB2 1 NB CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HNC 1 NC CONECT HD1 1 ND CONECT HD2 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF1 1 NF CONECT HF2 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO1 1 OH1 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HO2 1 OH2 CONECT H34 1 C34 CONECT HCA 1 CC CONECT HCB 1 CC CONECT HCC 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDA 1 CD CONECT HDB 1 CD CONECT HDC 1 CD CONECT HNM 1 NM CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H6E 1 C51 CONECT H6X 1 C51 CONECT H7E 1 C52 CONECT H7X 1 C52 CONECT H8E 1 C53 CONECT H8X 1 C53 CONECT HNQ 1 NQ CONECT HEA 1 CE CONECT HEB 1 CE CONECT HEC 1 CE CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 END HET PMY 144 HETSYN PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEO HETSYN 2 PMY MYCINAMIDE HETNAM PMY AGLYCON OF PEPLOMYCIN FORMUL PMY C48 H67 N17 O10 S2 RESIDUE PMZ 45 CONECT S5 2 C5 C7 CONECT N1 3 C6 C12 CA1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CA2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S5 C4 C6 CONECT C6 3 N1 C1 C5 CONECT C7 3 S5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C7 C11 CONECT CA1 4 N1 CB1 HA11 HA12 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 ND HG1 HG2 CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND HE11 HE12 HE13 CONECT CE2 4 ND HE21 HE22 HE23 CONECT CA2 3 C2 CB2 OB3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT OB3 1 CA2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET PMZ 45 HETSYN PMZ ACETYLPROMAZINE HETNAM PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-E HETNAM 2 PMZ THANONE FORMUL PMZ C19 H22 N2 O1 S1 RESIDUE PN0 49 CONECT N1 3 C2 C3 S2 CONECT N3 3 C16 O4 HN3 CONECT C4 4 C3 S1 H4 H4A CONECT C5 3 C6 C10 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 O1 CONECT C10 3 C5 C9 H10 CONECT C13 3 C12 N2 H13 CONECT C15 3 C11 C14 H15 CONECT C17 4 C1 H17 H17A H17B CONECT C1 4 C17 C2 S1 C18 CONECT C2 4 N1 C1 C16 H2 CONECT C3 4 N1 C4 H3 H3A CONECT S1 2 C4 C1 CONECT S2 4 N1 C5 O2 O3 CONECT C9 3 C8 C10 H9 CONECT O1 2 C8 C11 CONECT C11 3 C15 O1 C12 CONECT C12 3 C13 C11 H12 CONECT N2 2 C13 C14 CONECT C14 3 C15 N2 H14 CONECT O2 1 S2 CONECT O3 1 S2 CONECT C16 3 N3 C2 O5 CONECT O4 2 N3 HO4 CONECT O5 1 C16 CONECT C18 4 C1 H18 H18A H18B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET PN0 49 HETSYN PN0 (3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phen HETSYN 2 PN0 yl]sulfonyl}thiomorpholine-3-carboxamide HETNAM PN0 Prinomastat FORMUL PN0 C18 H21 N3 O5 S2 RESIDUE PN1 43 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 H1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 H4 CONECT C1 4 C6 H1C1 H1C2 H1C3 CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C6 C2 N3 H12 CONECT C13 4 N3 C14 S1 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 H161 H162 H163 CONECT N2 3 C4 H2N1 H2N2 CONECT O1 1 C2 CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H2 1 O2 END HET PN1 43 HETNAM PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DI HETNAM 2 PN1 METHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOX HETNAM 3 PN1 YLIC ACID FORMUL PN1 C16 H19 N3 O4 S1 RESIDUE PN2 53 CONECT CA 3 N C CB CONECT N 3 CA HN1 HN2 CONECT C 2 CA O CONECT O 1 C CONECT CB 4 CA O5 HCB1 HCB2 CONECT O5 2 CB P6 CONECT P6 4 O5 O7 O8 O9 CONECT O7 2 P6 HOP6 CONECT O8 1 P6 CONECT O9 2 P6 C12 CONECT C11 4 C12 C13 C14 C10 CONECT C12 4 O9 C11 H121 H122 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT C10 4 C11 O10 C9 H10 CONECT O10 2 C10 H10O CONECT C9 3 C10 O39 N8 CONECT O39 1 C9 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C42 H71 H72 CONECT C42 4 C7 C43 H421 H422 CONECT C43 3 C42 O44 N4 CONECT O44 1 C43 CONECT N4 3 C43 C3 HN4 CONECT C3 4 N4 C47 H31 H2 CONECT C47 4 C3 S1 H471 H472 CONECT S1 2 C47 HS CONECT HN1 1 N CONECT HN2 1 N CONECT HCB1 1 CB CONECT HCB2 1 CB xxCONECT HOP6 1 O7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H10 1 C10 CONECT H10O 1 O10 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H2 1 C3 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HS 1 S1 END HET PN2 53 HETSYN PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBA HETSYN 2 PN2 MOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACI HETSYN 3 PN2 D HETNAM PN2 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE FORMUL PN2 C14 H26 N3 O8 P1 S1 RESIDUE PN3 43 CONECT C1 3 O2 N3 H1 CONECT O2 1 C1 CONECT N3 3 C1 O4 C5 CONECT O4 2 N3 HO4 CONECT C5 4 N3 C6 H5 H5A CONECT C6 4 C5 C7 N14 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C6 C15 HN14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET PN3 43 HETNAM PN3 tert-butyl {(2S)-1-[formyl(hydroxy)amino]-3-phenylpropa HETNAM 2 PN3 n-2-yl}carbamate FORMUL PN3 C15 H22 N2 O4 RESIDUE PN4 48 CONECT CAU 3 OAE CAV NAR CONECT OAE 1 CAU CONECT CAV 4 CAU OAG CAW HAV CONECT OAG 2 CAV HOAG CONECT CAW 4 CAV CAC CAB CAP CONECT CAC 4 CAW HAC HACA HACB CONECT CAB 4 CAW HAB HABA HABB CONECT CAP 4 CAW OAS HAP HAPA CONECT OAS 2 CAP HOAS CONECT NAR 3 CAU CAN HNAR CONECT CAN 4 NAR CAO HAN HANA CONECT CAO 4 CAN CAT HAO HAOA CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 4 CAA CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL NAQ HAM HAMA CONECT NAQ 3 CAT CAM HNAQ CONECT HAV 1 CAV CONECT HOAG 1 OAG CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HOAS 1 OAS CONECT HNAR 1 NAR CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAQ 1 NAQ END HET PN4 48 HETSYN PN4 N-Pentylpantothenamide HETNAM PN4 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino HETNAM 2 PN4 )propyl]butanamide FORMUL PN4 C14 H28 N2 O4 RESIDUE PN5 54 CONECT CP2 4 CP3 SP1 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HA CONECT CPB 4 CPA CPE CPD CPC CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT5 CT3 CT4 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT SP1 2 CP2 HP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP1 1 SP1 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HA 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET PN5 54 HETNAM PN5 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfa HETNAM 2 PN5 nylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoat HETNAM 3 PN5 e FORMUL PN5 C16 H30 N2 O5 S1 RESIDUE PNA 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET PNA 36 HETNAM PNA 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE FORMUL PNA C12 H15 N1 O8 RESIDUE PNB 41 CONECT N1 3 O4 O5 C4 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 P1 CONECT P1 4 O1 O2 O3 C8 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O6 N2 CONECT O6 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO8 1 O8 END HET PNB 41 HETNAM PNB 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE FORMUL PNB C13 H17 N2 O8 P1 RESIDUE PNC 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H71 H72 CONECT C8 4 C9 C14 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 3 C8 N3 O2 CONECT N1 3 C4 O4 O5 CONECT N2 3 C11 C12 HN2 CONECT N3 3 C7 C14 HN3 CONECT O2 1 C14 CONECT O4 1 N1 CONECT O5 1 N1 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO8 1 O8 END HET PNC 40 HETNAM PNC PARA-NITROBENZYL GLUTARYL GLYCINIC ACID FORMUL PNC C14 H17 N3 O6 RESIDUE PND 18 CONECT N1 3 N2 HN11 HN12 CONECT C1 3 N2 C2 C6 CONECT N2 3 N1 C1 HN2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O3 O4 CONECT O3 1 N4 CONECT O4 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET PND 18 HETNAM PND P-NITROPHENYLHYDRAZINE FORMUL PND C6 H7 N3 O2 RESIDUE PNE 41 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN2 CONECT O6 1 C11 CONECT C12 4 N2 C1L C13 H12 CONECT C1L 4 C12 H1L1 H1L2 H1L3 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C4 3 C5 C3 N1 CONECT C5 3 C6 C4 HC5 CONECT C3 3 C2 C4 HC3 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 xxCONECT HO2 1 O2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1L3 1 C1L CONECT HO8 1 O8 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 END HET PNE 41 HETNAM PNE PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE FORMUL PNE C13 H17 N2 O8 P1 RESIDUE PNF 50 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 HO21 CONECT O3 1 P1 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN21 CONECT O6 1 C11 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O7 O8 CONECT O7 1 C17 CONECT O8 2 C17 HO81 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 xxCONECT HO21 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO81 1 O8 END HET PNF 50 HETNAM PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMIN HETNAM 2 PNF O}-HEXANOIC ACID FORMUL PNF C16 H23 N2 O8 P1 RESIDUE PNG 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET PNG 36 HETNAM PNG 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL PNG C12 H15 N1 O8 RESIDUE PNH 16 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C4 C2 H3 H3A CONECT C4 3 C3 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H5 H5A H5B CONECT C2 4 C1 C3 H2 H2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 END HET PNH 16 HETNAM PNH pentan-2-one FORMUL PNH C5 H10 O1 RESIDUE PNI 89 CONECT NI 4 NA NB NC ND CONECT NA 3 NI C1A C4A CONECT C1A 3 NA C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 NA C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A NPA H8A CONECT NPA 3 C8A C9A CMA CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT CMA 4 NPA HMA1 HMA2 HMA3 CONECT NB 3 NI C1B C4B CONECT C1B 3 C5A NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 NB C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B NPB H8B CONECT NPB 3 C8B C9B CMB CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT CMB 4 NPB HMB1 HMB2 HMB3 CONECT NC 3 NI C1C C4C CONECT C1C 3 C5B NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 NC C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C NPC H8C CONECT NPC 3 C8C C9C CMC CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT CMC 4 NPC HMC1 HMC2 HMC3 CONECT ND 3 NI C1D C4D CONECT C1D 3 C5C ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 ND C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D C8D H7D CONECT C8D 3 C7D NPD H8D CONECT C9D 3 C0D NPD H9D CONECT C0D 3 C6D C9D H0D CONECT CMD 4 NPD HMD1 HMD2 HMD3 CONECT NPD 3 C8D C9D CMD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H0A 1 C0A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H9B 1 C9B CONECT H0B 1 C0B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT H9C 1 C9C CONECT H0C 1 C0C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H7D 1 C7D CONECT H8D 1 C8D CONECT H9D 1 C9D CONECT H0D 1 C0D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD END HET PNI 89 HETNAM PNI TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL FORMUL PNI C44 H36 N8 Ni1 RESIDUE PNJ 38 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C4 4 C5 O4 C3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O3 2 C3 HB CONECT O4 2 C4 HA CONECT C3 4 C2 C4 O3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 2 N1 H7 CONECT N2 3 C2 H21N H22N CONECT O8 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 O7 END HET PNJ 38 HETNAM PNJ PNP-BETA-D-GLUCOSAMINE FORMUL PNJ C12 H17 N2 O7 RESIDUE PNK 44 CONECT C1 4 C2 C4 N2 H1 CONECT C2 3 C1 O3 O4 CONECT C3 3 C7 C16 H3 CONECT C4 4 C1 N1 S1 H4 CONECT C5 4 C6 C9 N1 H5 CONECT C6 4 C5 C12 S1 C13 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C5 O1 O2 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C16 H11 CONECT C12 4 C6 H12 H12A H12B CONECT N1 3 C4 C5 HN1 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT O3 2 C2 HO3 CONECT O4 1 C2 CONECT O5 1 C14 CONECT C16 3 C3 C11 C15 CONECT C15 4 C16 C14 H15 H15A CONECT C14 3 O5 C15 N2 CONECT N2 3 C1 C14 HN2 CONECT S1 2 C4 C6 CONECT C13 4 C6 H13 H13A H13B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET PNK 44 HETSYN PNK Penicillin, hydroxylated form HETNAM PNK (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5- HETNAM 2 PNK dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL PNK C16 H20 N2 O5 S1 RESIDUE PNL 10 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PNL 10 HETNAM PNL PROPANAL FORMUL PNL C3 H6 O1 RESIDUE PNM 43 CONECT O8 1 C7 CONECT C7 3 O8 C6 HC7 CONECT N4 3 C3 C5 H4 CONECT C3 4 N4 C11 C2 HC3 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HXT CONECT O12 1 C11 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 HC91 HC92 HC93 CONECT S1 2 C2 C5 CONECT C5 4 N4 S1 C6 HC5 CONECT C6 4 C7 C5 N14 HC6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT HC7 1 C7 CONECT H4 1 N4 CONECT HC3 1 C3 CONECT HXT 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET PNM 43 HETNAM PNM OPEN FORM - PENICILLIN G FORMUL PNM C16 H20 N2 O4 S1 RESIDUE PNN 41 CONECT O8 1 C7 CONECT C7 3 O8 N4 C6 CONECT N4 3 C7 C3 C5 CONECT C3 4 N4 C11 C2 HC3 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HXT CONECT O12 1 C11 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 HC91 HC92 HC93 CONECT S1 2 C2 C5 CONECT C5 4 N4 S1 C6 HC5 CONECT C6 4 C7 C5 N14 HC6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT HC3 1 C3 CONECT HXT 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET PNN 41 HETNAM PNN PENICILLIN G FORMUL PNN C16 H18 N2 O4 S1 RESIDUE PNO 11 CONECT N1 3 P1 HN1 HN2 CONECT P1 4 N1 O1 O2 C1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H1 H2 H3 CONECT HN1 1 N1 CONECT HN2 1 N1 xxCONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET PNO 11 HETNAM PNO P-METHYL AMINOPHOSPHINIC ACID FORMUL PNO C1 H6 N1 O2 P1 RESIDUE PNP 22 CONECT C1 3 C2 C6 O1P CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CM 4 P HM1 HM2 HM3 CONECT N 3 C4 O1N O2N CONECT O1N 1 N CONECT O2N 1 N CONECT P 4 CM O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM xxCONECT HOP3 1 O3P END HET PNP 22 HETSYN PNP 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE HETNAM PNP METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER FORMUL PNP C7 H8 N1 O5 P1 RESIDUE PNQ 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 xxCONECT HOB2 1 OB2 xxCONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET PNQ 36 HETNAM PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 PNQ DE FORMUL PNQ C8 H11 Be1 F3 N2 O9 P2 RESIDUE PNS 45 CONECT O23 2 P24 HOP1 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 HOP2 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H282 H281 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H303 H302 H301 CONECT C31 4 C29 H313 H312 H311 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H422 H421 CONECT C43 4 C42 S44 H431 H432 CONECT S44 2 C43 H44 xxCONECT HOP1 1 O23 xxCONECT HOP2 1 O25 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H41 1 N41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 S44 END HET PNS 45 HETNAM PNS 4'-PHOSPHOPANTETHEINE FORMUL PNS C11 H23 N2 O7 P1 S1 RESIDUE PNT 49 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 O1 H71 H72 CONECT C8 4 C7 C10 H81 H82 CONECT C9 3 C4 N1 N2 CONECT C10 4 C8 C8' H101 H102 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C9' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C8' O1' H7'1 H7'2 CONECT C8' 4 C10 C7' H8'1 H8'2 CONECT C9' 3 C4' N1' N2' CONECT O1 2 C1 C7 CONECT O1' 2 C1' C7' CONECT N1 2 C9 HN1 CONECT N2 3 C9 HN2 HN3 CONECT N1' 2 C9' HN'1 CONECT N2' 3 C9' HN'2 HN'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N2 CONECT HN'1 1 N1' CONECT HN'2 1 N2' CONECT HN'3 1 N2' END HET PNT 49 HETNAM PNT 1,5-BIS(4-AMIDINOPHENOXY)PENTANE FORMUL PNT C19 H24 N4 O2 RESIDUE PNU 31 CONECT C1 3 N2 N6 S17 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N18 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N6 CL19 CONECT N6 2 C1 C5 CONECT C7 3 C8 C12 O14 CONECT C8 3 C7 N9 HC8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C16 CONECT C11 3 C10 C12 H11C CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C15 H13C CONECT O14 2 C7 C15 CONECT C15 3 C13 O14 H15C CONECT C16 4 C10 S17 C21 H16C CONECT S17 2 C1 C16 CONECT N18 3 C3 H181 H182 CONECT CL19 1 C5 CONECT C21 4 C16 H211 H212 H213 CONECT HC4 1 C4 CONECT HC8 1 C8 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H15C 1 C15 CONECT H16C 1 C16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PNU 31 HETNAM PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PY HETNAM 2 PNU RIMIDIN-4-YLAMINE FORMUL PNU C13 H11 Cl1 N4 O1 S1 RESIDUE PNV 42 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 O1 CONECT O1 2 C19 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 3 C2 O18 N4 CONECT O18 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 C8 H5 CONECT C6 3 C5 O17 N7 CONECT O17 1 C6 CONECT C8 4 C5 N7 S11 H8 CONECT N7 3 C6 C8 C9 CONECT S11 2 C8 C10 CONECT C10 4 S11 C12 C15 C9 CONECT C12 4 C10 H121 H122 H123 CONECT C15 4 C10 H151 H152 H153 CONECT C9 4 N7 C10 C13 H9 CONECT C13 3 C9 O14 O16 CONECT O14 2 C13 H14 CONECT O16 1 C13 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 C9 CONECT H14 1 O14 END HET PNV 42 HETSYN PNV PENICILLIN V HETNAM PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4- HETNAM 2 PNV THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID FORMUL PNV C16 H18 N2 O5 S1 RESIDUE PNW 36 CONECT C1 4 O1 C2 O5 H1 CONECT N1 3 O7 O8 C10 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 O1 C8 C12 CONECT O7 1 N1 CONECT C8 3 C7 C9 H8 CONECT O8 1 N1 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET PNW 36 HETSYN PNW 4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE HETNAM PNW 4-nitrophenyl beta-D-glucopyranoside FORMUL PNW C12 H15 N1 O8 RESIDUE PNX 38 CONECT CAA 4 CAM HAA1 HAA2 HAA3 CONECT CAM 3 CAA OAD CAJ CONECT OAD 1 CAM CONECT CAJ 4 CAM CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAI HAH1 HAH2 CONECT CAI 4 CAH CAK HAI1 HAI2 CONECT CAK 4 CAI N1 HAK1 HAK2 CONECT N1 3 CAK C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 CAB C8 CONECT CAB 4 N7 HAB1 HAB2 HAB3 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC1 HAC2 HAC3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H8 1 C8 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET PNX 38 HETSYN PNX PENTOXIFYLLINE HETNAM PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-D HETNAM 2 PNX IONE FORMUL PNX C13 H18 N4 O3 RESIDUE PNY 40 CONECT CAA 4 OAE CAF HAA HAAA CONECT CAB 4 CAF HAB HABA HABB CONECT OAC 1 CAO CONECT OAD 1 CAP CONECT OAE 2 CAA HOAE CONECT CAF 4 CAA CAB CAI CAQ CONECT SAG 2 CAH HSAG CONECT CAH 4 SAG CAJ HAH HAHA CONECT CAI 4 CAF HAI HAIA HAIB CONECT CAJ 4 CAH NAM HAJ HAJA CONECT CAK 4 CAL NAN HAK HAKA CONECT CAL 4 CAK CAO HAL HALA CONECT NAM 3 CAJ CAO HNAM CONECT NAN 3 CAK CAP HNAN CONECT CAO 3 OAC CAL NAM CONECT CAP 3 OAD NAN CAQ CONECT CAQ 4 CAF CAP OAR HAQ CONECT OAR 2 CAQ HOAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HSAG 1 SAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HOAR 1 OAR END HET PNY 40 HETSYN PNY pantetheine, (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)a HETSYN 2 PNY mino)-3-oxopropyl)-3,3-dimethylbutanamide HETNAM PNY (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanyl HETNAM 2 PNY ethyl)amino]propyl}butanamide FORMUL PNY C11 H22 N2 O4 S1 RESIDUE PNZ 19 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H4 CONECT C5 3 C6 C4 H5 CONECT N2 3 C3 H2N1 H2N2 CONECT C3 4 C9 N2 H3C1 H3C2 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET PNZ 19 HETNAM PNZ P-NITRO-BENZYLAMINE FORMUL PNZ C7 H8 N2 O2 RESIDUE PO0 26 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA CM HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PO0 26 HETNAM PO0 1-BENZYL-(R)-PROPYLAMINE FORMUL PO0 C10 H15 N1 RESIDUE PO1 58 CONECT C1 3 C2 O3 C6 CONECT C2 3 C1 C3 O4 CONECT O2 1 S1 CONECT S1 4 O2 O1 N1 O3 CONECT O1 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT O3 2 C1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H71 H72 H73 CONECT C8 4 C4 C9 C12 H8 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C5 C10 H111 H112 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C9 C14 C19 H15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 C18 O5 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT O5 2 C17 S2 CONECT S2 4 O5 O6 O7 N2 CONECT O6 1 S2 CONECT O7 1 S2 CONECT N2 3 S2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PO1 58 HETNAM PO1 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10) HETNAM 2 PO1 -TRIENE-3,17-DIYL DISULFAMATE FORMUL PO1 C19 H28 N2 O7 S2 RESIDUE PO2 3 CONECT P 2 O1 O2 CONECT O1 1 P CONECT O2 1 P END HET PO2 3 HETNAM PO2 HYPOPHOSPHITE FORMUL PO2 O2 P1 1- RESIDUE PO3 4 CONECT P 3 O1 O2 O3 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P END HET PO3 4 HETNAM PO3 PHOSPHITE ION FORMUL PO3 O3 P1 3- RESIDUE PO4 5 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 1 P END HET PO4 5 HETNAM PO4 PHOSPHATE ION FORMUL PO4 O4 P1 3- RESIDUE PO5 66 CONECT N1 3 C6 N2 N9 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 H8 CONECT C10 3 C7 C15 N11 CONECT C15 3 C10 C14 H15 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 O23 C25 H24 H24A CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 N31 CONECT N9 2 N1 C8 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N16 CONECT N13 2 C12 C14 CONECT C14 3 C15 N13 H14 CONECT N16 3 C17 C12 HN16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O23 2 C20 C24 CONECT C25 4 C24 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 N28 H27 H27A CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H29 H29A H29B CONECT C30 4 N28 H30 H30A H30B CONECT N31 3 C3 C32 C36 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C32 O34 H33 H33A CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H35 H35A CONECT C36 4 N31 C35 H36 H36A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET PO5 66 HETNAM PO5 (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazo HETNAM 2 PO5 lo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)pr HETNAM 3 PO5 opan-2-ol FORMUL PO5 C25 H30 N8 O3 RESIDUE POA 12 CONECT C1 4 C2 P H11 H12 CONECT C2 3 C1 O2 H2 CONECT O2 1 C2 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET POA 12 HETNAM POA PHOSPHONOACETALDEHYDE FORMUL POA C2 H5 O4 P1 RESIDUE POB 32 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O2P H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O2P 2 C2 P1 CONECT P1 4 O2P O1P O3P C1' CONECT O1P 1 P1 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT C1' 4 P1 N1' C2' H1' CONECT N1' 3 C1' HN11 HN12 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P CONECT H1' 1 C1' CONECT HN11 1 N1' CONECT HN12 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET POB 32 HETNAM POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC AC HETNAM 2 POB ID FORMUL POB C6 H15 N1 O8 P2 RESIDUE POC 26 CONECT P1 4 O3 O4 O5 O6 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 xxCONECT HO3 1 O3 xxCONECT HO5 1 O5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET POC 26 HETNAM POC PHOSPHOCHOLINE FORMUL POC C5 H15 N1 O4 P1 1+ RESIDUE POD 52 CONECT O5 1 C13 CONECT C13 3 O5 O4 C10 CONECT O4 2 C13 C12 CONECT C10 4 C13 C9 C11 H10 CONECT C9 4 C10 C12 C8 H9 CONECT C12 4 O4 C9 H121 H122 CONECT C11 4 C10 C5 C14 H11 CONECT C5 3 C11 C6 C4 CONECT C6 3 C5 C8 C7 CONECT C8 4 C9 C6 O3 H8 CONECT O3 2 C8 HO3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 O2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C5 C3 H4 CONECT O2 2 C2 C1 CONECT C1 4 O2 O1 H11A H12 CONECT O1 2 C3 C1 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O6 C17 CONECT O6 2 C16 C20 CONECT C20 4 O6 H201 H202 H203 CONECT C17 3 C16 O7 C18 CONECT O7 2 C17 C21 CONECT C21 4 O7 H211 H212 H213 CONECT C18 3 C17 C19 O8 CONECT C19 3 C14 C18 H19 CONECT O8 2 C18 C22 CONECT C22 4 O8 H221 H222 H223 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET POD 52 HETSYN POD PODOPHYLLOTOXIN HETNAM POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDR HETNAM 2 POD OFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE FORMUL POD C22 H22 O8 RESIDUE POF 60 CONECT O1 1 S1 CONECT O3 2 C1 S1 CONECT O4 1 C17 CONECT O2 1 S1 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT N1 3 S1 HN1 HN1A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT S1 4 O1 O3 O2 N1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C4 C9 C14 H10 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 C15 C18 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C10 C13 H14 H14A CONECT C15 4 C12 H15 H15A H15B CONECT C16 4 C11 C17 H16 H16A CONECT C17 3 O4 C16 N2 CONECT N2 3 C17 C18 C19 CONECT C18 3 C12 N2 O5 CONECT O5 1 C18 CONECT C19 4 N2 C20 H19 H19A CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N3 H23 CONECT N3 2 C23 C24 CONECT C24 3 C20 N3 H24 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET POF 60 HETNAM POF (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-y HETNAM 2 POF lmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronap HETNAM 3 POF htho[2,1-f]isoquinolin-8-yl sulfamate FORMUL POF C24 H27 N3 O5 S1 RESIDUE POG 73 CONECT OH 2 C2 HOH CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H11 H12A H13 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C5 CONECT C5 4 O2 C15 C16 H5 CONECT O1 2 C4 HO1 CONECT C4 4 O1 C6 H41 H42 CONECT C6 4 C4 O3 C21 H6 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 C20 H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 C19 H10 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 C18 H12 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 C17 H14 CONECT O7 2 C14 C15 CONECT C15 4 C5 O7 H151 H152 CONECT C16 4 C5 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT HOH 1 OH CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET POG 73 HETSYN POG POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL HETNAM POG (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAH HETNAM 2 POG ENICOSANE-1,20-DIOL FORMUL POG C21 H44 O8 RESIDUE POH 90 CONECT CX3 3 CXD NXT H51 CONECT C2A 3 C3A C1A H11 CONECT C71 3 C81 CXD CHB CONECT C81 3 C71 C91 H31 CONECT C91 3 C81 NXT H41 CONECT CXN 4 NXT H811 H821 H831 CONECT C3A 3 C2A C4A H21 CONECT C4A 3 C3A NA CHB CONECT C1A 3 C2A NA CHA CONECT CXD 3 CX3 C71 H61 CONECT NXT 3 CX3 C91 CXN CONECT NA 3 C4A C1A H71 CONECT NB 2 C1B C4B CONECT NC 3 C1C C4C H73 CONECT ND 2 C1D C4D CONECT CHB 3 C71 C4A C1B CONECT C1B 3 NB CHB C2B CONECT CX4 3 CXE NXU H52 CONECT C2B 3 C1B C3B H12 CONECT C72 3 C82 CXE CHC CONECT C82 3 C72 C92 H32 CONECT C92 3 C82 NXU H42 CONECT CXO 4 NXU H812 H822 H832 CONECT C3B 3 C2B C4B H22 CONECT C4B 3 NB C3B CHC CONECT CXE 3 CX4 C72 H62 CONECT NXU 3 CX4 C92 CXO CONECT CHC 3 C72 C4B C1C CONECT C1C 3 NC CHC C2C CONECT CX5 3 CXF NXV H53 CONECT C2C 3 C1C C3C H13 CONECT C73 3 C83 CXF CHD CONECT C83 3 C73 C93 H33 CONECT C93 3 C83 NXV H43 CONECT CXP 4 NXV H813 H823 H833 CONECT C3C 3 C2C C4C H23 CONECT C4C 3 NC C3C CHD CONECT CXF 3 CX5 C73 H63 CONECT NXV 3 CX5 C93 CXP CONECT CHD 3 C73 C4C C1D CONECT C1D 3 ND CHD C2D CONECT CX6 3 CXG NXW H54 CONECT C2D 3 C1D C3D H14 CONECT C74 3 C84 CXG CHA CONECT C84 3 C74 C94 H34 CONECT C94 3 C84 NXW H44 CONECT CXQ 4 NXW H814 H824 H834 CONECT C3D 3 C2D C4D H24 CONECT C4D 3 ND C3D CHA CONECT CXG 3 CX6 C74 H64 CONECT CHA 3 C1A C74 C4D CONECT NXW 3 CX6 C94 CXQ CONECT H51 1 CX3 CONECT H11 1 C2A CONECT H31 1 C81 CONECT H41 1 C91 CONECT H811 1 CXN CONECT H821 1 CXN CONECT H831 1 CXN CONECT H21 1 C3A CONECT H61 1 CXD CONECT H71 1 NA CONECT H73 1 NC CONECT H52 1 CX4 CONECT H12 1 C2B CONECT H32 1 C82 CONECT H42 1 C92 CONECT H812 1 CXO CONECT H822 1 CXO CONECT H832 1 CXO CONECT H22 1 C3B CONECT H62 1 CXE CONECT H53 1 CX5 CONECT H13 1 C2C CONECT H33 1 C83 CONECT H43 1 C93 CONECT H813 1 CXP CONECT H823 1 CXP CONECT H833 1 CXP CONECT H23 1 C3C CONECT H63 1 CXF CONECT H54 1 CX6 CONECT H14 1 C2D CONECT H34 1 C84 CONECT H44 1 C94 CONECT H814 1 CXQ CONECT H824 1 CXQ CONECT H834 1 CXQ CONECT H24 1 C3D CONECT H64 1 CXG END HET POH 90 HETSYN POH TMPyP4 HETNAM POH (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-iu HETNAM 2 POH m-4-yl)-21,23-dihydroporphyrin FORMUL POH C44 H38 N8 4+ RESIDUE POI 51 CONECT CM 4 CT HM1 HM2 HM3 CONECT CT 3 CM OT N CONECT OT 1 CT CONECT N 3 CT CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG N4 HD1 HD2 CONECT N4 3 CD C4A HN4 CONECT C4A 4 N4 C4 H4A1 H4A2 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 C5A P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN 1 N CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN4 1 N4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 END HET POI 51 HETNAM POI N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 POI METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE FORMUL POI C15 H24 N3 O8 P1 RESIDUE POL 12 CONECT O 2 C1 HO CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET POL 12 HETSYN POL 1-PROPONOL HETNAM POL N-PROPANOL FORMUL POL C3 H8 O1 RESIDUE POM 19 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD OG CONECT CD 4 N CG CD1 HD CONECT OG 1 CG CONECT CD1 4 CD HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET POM 19 HETNAM POM CIS-5-METHYL-4-OXOPROLINE FORMUL POM C6 H9 N1 O3 RESIDUE PON 12 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 P2 CONECT O4 1 P1 CONECT P2 4 O3 O5 O6 N7 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT N7 2 P2 H7 xxCONECT HO2 1 O2 xxCONECT HO5 1 O5 CONECT H7 1 N7 END HET PON 12 HETNAM PON IMIDO DIPHOSPHATE FORMUL PON H3 N1 O6 P2 2- RESIDUE POO 76 CONECT C28 4 C29 C26 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 N3 H301 H302 CONECT N3 3 C30 C31 C27 CONECT C31 4 N3 H311 H312 H313 CONECT C27 4 N3 C26 H271 H272 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 N2 H251 H252 CONECT N2 3 C25 C24 C23 CONECT C24 4 N2 H241 H242 H243 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H26 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET POO 76 HETNAM POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHY HETNAM 2 POO L]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC AC HETNAM 3 POO ID FORMUL POO C31 H39 N3 O3 RESIDUE POP 11 CONECT P1 4 O1 O2 O3 O CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 1 P2 xxCONECT HO2 1 O2 xxCONECT HO5 1 O5 END HET POP 11 HETNAM POP PYROPHOSPHATE 2- FORMUL POP H2 O7 P2 2- RESIDUE POQ 72 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 O3 C4 H8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O31 H61 H62 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C2 P1 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT O14 2 P1 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT P3 4 O31 O32 O33 O34 CONECT O31 2 C6 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 C6B CONECT O34 1 P3 CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B H3 CONECT C2B 4 C1B C3B O21 H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H4 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B H6 CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6B 4 O33 C5B H6B1 H6B2 CONECT P2 4 O21 O22 O23 O24 CONECT O21 2 C2B P2 CONECT O22 2 P2 H22 CONECT O23 1 P2 CONECT O24 2 P2 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H8 1 C3 CONECT HO3 1 O3 CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 xxCONECT H32 1 O32 CONECT H1B 1 C1B CONECT H3 1 O1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H4B 1 C4B CONECT H6 1 O4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B xxCONECT H22 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET POQ 72 HETNAM POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHY HETNAM 2 POQ DROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHA HETNAM 3 POQ TE FORMUL POQ C16 H33 O20 P3 RESIDUE POR 37 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 CHB NA C3A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H2D 1 C2D CONECT H3D 1 C3D END HET POR 37 HETNAM POR PORPHYRIN FE(III) FORMUL POR C20 H12 Fe1 N4 RESIDUE POS 70 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 C18 HN7 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 O20 C21 H19 CONECT O20 2 C19 H20 CONECT C21 4 C19 N22 H211 H212 CONECT N22 3 C21 C23 HN2 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT N30 3 C25 C31 HN3 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C37 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 2 C35 C38 CONECT C37 3 C33 C38 H37 CONECT C38 3 N36 C37 H38 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN7 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 END HET POS 70 HETNAM POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDIN HETNAM 2 POS YLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL FORMUL POS C27 H32 N4 O6 S1 RESIDUE POT 32 CONECT P 4 C1 O1 O2 CL1 CONECT C1 4 P H11A H12 H13 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C2 O3 H51 H52 CONECT O3 2 C5 C10 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O3 C9 C11 CONECT C11 3 C6 C10 H11 CONECT CL1 1 P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET POT 32 HETSYN POT (RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI HETSYN 2 POT D CHLORIDE HETNAM POT (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE FORMUL POT C11 H16 Cl1 O3 P1 RESIDUE POV 134 CONECT N 4 C12 C13 C14 C15 CONECT P 4 O11 O12 O13 O14 CONECT C1 4 C2 O11 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT C210 3C211 C29 H210 CONECT C310 4C311 C39 H310 H31A CONECT C11 4 C12 O12 H11 H11A CONECT O11 2 P C1 CONECT C211 4C210 C212 H211 H21A CONECT C311 4C310 C312 H311 H31B CONECT C12 4 N C11 H12 H12A CONECT O12 2 P C11 CONECT C212 4C211 C213 H212 H21B CONECT C312 4C311 C313 H312 H31C CONECT C13 4 N H13 H13A H13B CONECT O13 1 P CONECT C213 4C212 C214 H213 H21C CONECT C313 4C312 C314 H313 H31D CONECT C14 4 N H14 H14A H14B CONECT O14 1 P CONECT C214 4C213 C215 H214 H21D CONECT C314 4C313 C315 H314 H31E CONECT C15 4 N H15 H15A H15B CONECT C215 4C214 C216 H215 H21E CONECT C315 4C314 C316 H315 H31F CONECT C216 4C215 C217 H216 H21F CONECT C316 4C315 H316 H31G H31H CONECT C217 4C216 C218 H217 H21G CONECT C218 4C217 H218 H21H H21J CONECT C21 3 O21 C22 O22 CONECT O21 2 C2 C21 CONECT C22 4 C21 C23 H22 H22A CONECT O22 1 C21 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 3C210 C28 H29 CONECT C31 3 O31 C32 O32 CONECT O31 2 C3 C31 CONECT C32 4 C31 C33 H32 H32A CONECT O32 1 C31 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4C310 C38 H39 H39A CONECT H29 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H310 1C310 CONECT H31A 1C310 CONECT H210 1C210 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H211 1C211 CONECT H21A 1C211 CONECT H311 1C311 CONECT H31B 1C311 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H22 1 C22 CONECT H212 1C212 CONECT H22A 1 C22 CONECT H21B 1C212 CONECT H32 1 C32 CONECT H312 1C312 CONECT H32A 1 C32 CONECT H31C 1C312 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H23 1 C23 CONECT H213 1C213 CONECT H23A 1 C23 CONECT H21C 1C213 CONECT H33 1 C33 CONECT H313 1C313 CONECT H33A 1 C33 CONECT H31D 1C313 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H24 1 C24 CONECT H214 1C214 CONECT H24A 1 C24 CONECT H21D 1C214 CONECT H34 1 C34 CONECT H314 1C314 CONECT H34A 1 C34 CONECT H31E 1C314 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H25 1 C25 CONECT H215 1C215 CONECT H25A 1 C25 CONECT H21E 1C215 CONECT H35 1 C35 CONECT H315 1C315 CONECT H35A 1 C35 CONECT H31F 1C315 CONECT H26 1 C26 CONECT H216 1C216 CONECT H26A 1 C26 CONECT H21F 1C216 CONECT H36 1 C36 CONECT H316 1C316 CONECT H36A 1 C36 CONECT H31G 1C316 CONECT H31H 1C316 CONECT H27 1 C27 CONECT H217 1C217 CONECT H27A 1 C27 CONECT H21G 1C217 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H28 1 C28 CONECT H218 1C218 CONECT H28A 1 C28 CONECT H21H 1C218 CONECT H21J 1C218 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET POV 134 HETSYN POV POPC HETNAM POV (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]pro HETNAM 2 POV pyl 2-(trimethylammonio)ethyl phosphate FORMUL POV C42 H82 N1 O8 P1 RESIDUE POX 54 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F1 CONECT N6 3 C18 HN6 HN6A CONECT C7 4 C1 N1 H7 H7A CONECT C8 3 C13 N2 H8 CONECT C9 3 C10 C14 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 C14 CONECT C14 3 C9 C13 H14 CONECT C15 3 N4 N5 H15 CONECT C16 3 N3 N5 C17 CONECT C19 3 C17 N7 H19 CONECT C20 4 C21 O1 H20 H20A CONECT C21 4 C20 O2 H21 H21A CONECT C22 4 O2 H22 H22A H22B CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F1 1 C3 CONECT N1 3 C7 C12 N2 CONECT N2 2 C8 N1 CONECT N3 3 C9 C16 HN3 CONECT N4 2 C15 C18 CONECT N5 2 C15 C16 CONECT C17 3 C16 C19 C18 CONECT C18 3 N6 N4 C17 CONECT N7 2 C19 O1 CONECT O1 2 C20 N7 CONECT O2 2 C21 C22 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 END HET POX 54 HETNAM POX 4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}py HETNAM 2 POX rimidine-5-carbaldehyde O-(2-methoxyethyl)oxime FORMUL POX C22 H22 F1 N7 O2 RESIDUE POY 44 CONECT N1 3 C2 C6 C10 CONECT C2 3 N1 C3 O17 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C19 CONECT C6 3 N1 N5 O18 CONECT N7 3 C3 C8 C20 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT C10 4 N1 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 O16 CONECT C15 4 C14 H15 H15A H15B CONECT O16 1 C14 CONECT O17 1 C2 CONECT O18 1 C6 CONECT C19 4 N5 H19 H19A H19B CONECT C20 4 N7 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET POY 44 HETSYN POY Propentofylline HETNAM POY 3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine- HETNAM 2 POY 2,6-dione FORMUL POY C15 H22 N4 O3 RESIDUE POZ 93 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CBQ HAB HABA HABB CONECT OAC 1 CBP CONECT OAD 2 CBQ HOAD CONECT FAE 1 CBI CONECT FAF 1 CAP CONECT CAG 3 CAP CBI HAG CONECT CAH 3 CAJ CBK HAH CONECT CAI 3 CAK CBK HAI CONECT CAJ 3 CAH CBL HAJ CONECT CAK 3 CAI CBL HAK CONECT CAL 3 CAN CBM HAL CONECT CAM 3 CAO CBM HAM CONECT CAN 3 CAL CBN HAN CONECT CAO 3 CAM CBN HAO CONECT CAP 3 FAF CAG CBO CONECT CAQ 3 NBD NBE HAQ CONECT CAR 3 CBI CBJ HAR CONECT CAS 3 NBD NBV HAS CONECT CAT 3 NBF NBW HAT CONECT CAU 4 CAA CBS HAU HAUA CONECT CAV 4 CBA CBR HAV HAVA CONECT CAW 4 CAY NBT HAW HAWA CONECT CAX 4 CAZ NBT HAX HAXA CONECT CAY 4 CAW NBU HAY HAYA CONECT CAZ 4 CAX NBU HAZ HAZA CONECT CBA 4 CAV CBY HBA HBAA CONECT CBB 4 OBG CBR HBB HBBA CONECT CBC 4 NBV CBY HBC HBCA CONECT NBD 2 CAQ CAS CONECT NBE 2 CAQ NBV CONECT NBF 2 CAT NBX CONECT OBG 2 CBB CBK CONECT OBH 2 CBR CBY CONECT CBI 3 FAE CAG CAR CONECT CBJ 3 CAR CBO HBJ CONECT CBK 3 CAH CAI OBG CONECT CBL 3 CAJ CAK NBT CONECT CBM 3 CAL CAM NBU CONECT CBN 3 CAN CAO NBW CONECT CBO 3 CAP CBJ CBY CONECT CBP 3 OAC NBW NBX CONECT CBQ 4 CAB OAD CBS HBQ CONECT CBR 4 CAV CBB OBH HBR CONECT CBS 4 CAU CBQ NBX HBS CONECT NBT 3 CAW CAX CBL CONECT NBU 3 CAY CAZ CBM CONECT NBV 3 CAS CBC NBE CONECT NBW 3 CAT CBN CBP CONECT NBX 3 NBF CBP CBS CONECT CBY 4 CBA CBC OBH CBO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBJ 1 CBJ CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS END HET POZ 93 HETNAM POZ 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{ HETNAM 2 POZ 4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5- HETNAM 3 POZ dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phe HETNAM 4 POZ nyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol FORMUL POZ C37 H42 F2 N8 O4 RESIDUE PP0 60 CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT CAD 4 CAX HAD HADA HADB CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAI CAV HAK CONECT CAL 4 CAA OAS HAL HALA CONECT CAM 4 CAB NBC HAM HAMA CONECT CAN 4 CAP NBA HAN HANA CONECT CAO 4 CAQ NBA HAO HAOA CONECT CAP 4 CAN NBB HAP HAPA CONECT CAQ 4 CAO NBB HAQ HAQA CONECT CAR 4 CAV NBA HAR HARA CONECT OAS 2 CAL CAT CONECT CAT 3 OAE OAS CAZ CONECT CAU 3 OAF CAY NBB CONECT CAV 3 CAJ CAK CAR CONECT CAW 3 CAC CAY CAZ CONECT CAX 3 CAD CAY NBC CONECT CAY 3 CAU CAW CAX CONECT CAZ 3 CAT CAW NBC CONECT NBA 3 CAN CAO CAR CONECT NBB 3 CAP CAQ CAU CONECT NBC 3 CAM CAX CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET PP0 60 HETNAM PP0 ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5- HETNAM 2 PP0 dimethyl-1H-pyrrole-2-carboxylate FORMUL PP0 C23 H31 N3 O3 RESIDUE PP1 40 CONECT N1 3 C4 N8 C28 CONECT C2 3 N3 N7 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N1 N3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 N10 CONECT N7 2 C2 C6 CONECT N8 2 N1 C9 CONECT C9 3 C5 N8 C11 CONECT N10 3 C6 H101 H102 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 HC12 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 C24 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C11 C15 HC16 CONECT C24 4 C14 H241 H242 H243 CONECT C28 4 N1 C29 C33 C37 CONECT C29 4 C28 H291 H292 H293 CONECT C33 4 C28 H331 H332 H333 CONECT C37 4 C28 H371 H372 H373 CONECT HC2 1 C2 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET PP1 40 HETNAM PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLA HETNAM 2 PP1 MINE FORMUL PP1 C16 H19 N5 RESIDUE PP2 38 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H11 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N25 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 N9 C11 CONECT N9 3 C8 N10 H1 CONECT N10 3 C1 N9 C22 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 4 N10 C23 C24 C25 CONECT C23 4 C22 H31 H32 H33 CONECT C24 4 C22 H41 H42 H43 CONECT C25 4 C22 H51 H52 H53 CONECT N25 3 C5 H2 H3 CONECT CL 1 C14 CONECT H11 1 C3 CONECT H1 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H41 1 C24 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 CONECT H2 1 N25 CONECT H3 1 N25 END HET PP2 38 HETNAM PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRI HETNAM 2 PP2 MIDIN-4-YLAMINE FORMUL PP2 C15 H17 Cl1 N5 1+ RESIDUE PP3 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PP3 38 HETSYN PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WIT HETSYN 2 PP3 H ALANINE HETNAM PP3 ALANYL-PYRIDOXAL-5'-PHOSPHATE FORMUL PP3 C11 H17 N2 O7 P1 RESIDUE PP4 70 CONECT OI 1 C12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C12 3 OI NV H12 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP4 70 HETNAM PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL) HETNAM 2 PP4 ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE FORMUL PP4 C28 H32 N2 O7 P1 1- RESIDUE PP5 70 CONECT OI 1 C12 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 3 OI C11 NV CONECT C14 4 NL P H141 H142 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP5 70 HETNAM PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOME HETNAM 2 PP5 THYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE FORMUL PP5 C28 H32 N2 O7 P1 1- RESIDUE PP6 71 CONECT OI 1 C12 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 3 OI C11 NV CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP6 71 HETNAM PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1 HETNAM 2 PP6 -METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]- HETNAM 3 PP6 1-NAPHTHALENEACETAMIDE] FORMUL PP6 C29 H32 N2 O7 P1 1- RESIDUE PP7 91 CONECT NV2 3 CV6 CV5 HV2 CONECT CV1 4 CV2 CV5 HV11 HV12 CONECT CV6 4 NV2 CV7 CR HV6 CONECT CV2 4 CV1 CV3 CV4 HCV2 CONECT CV7 4 CV6 CV8 CV9 HCV7 CONECT CV3 4 CV2 HV31 HV32 HV33 CONECT CV8 4 CV7 HV81 HV82 HV83 CONECT CV4 4 CV2 HV41 HV43 HV42 CONECT CV9 4 CV7 HV91 HV92 HV93 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR C1 H1 CONECT C1 4 N1 C2 C3 H1A CONECT C2 4 C1 C4 HC21 HC22 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 CB H2 CONECT CB 4 N2 CG HCB1 HCB2 CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 CAL HL CONECT CAL 4 NL CBL P HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL HL11 HL13 HL12 CONECT CL2 4 CGL HL21 HL23 HL22 CONECT P 4 CAL O3 O4 O5 CONECT O3 2 P HO3 CONECT O4 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C6 CT HC5 CONECT C6 4 C5 CE2 HC61 HC62 CONECT C7 4 OT1 H7A H7B H7C CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 CE1 HZ CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CB CD2 CD1 CONECT CT 3 C5 OT1 OT2 CONECT OT1 2 C7 CT CONECT OT2 1 CT CONECT HV2 1 NV2 CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV6 1 CV6 CONECT HCV2 1 CV2 CONECT HCV7 1 CV7 CONECT HV31 1 CV3 CONECT HV32 1 CV3 CONECT HV33 1 CV3 CONECT HV81 1 CV8 CONECT HV82 1 CV8 CONECT HV83 1 CV8 CONECT HV41 1 CV4 CONECT HV43 1 CV4 CONECT HV42 1 CV4 CONECT HV91 1 CV9 CONECT HV92 1 CV9 CONECT HV93 1 CV9 CONECT H1 1 N1 CONECT H1A 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H2 1 N2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HL11 1 CL1 CONECT HL13 1 CL1 CONECT HL12 1 CL1 CONECT HL21 1 CL2 CONECT HL23 1 CL2 CONECT HL22 1 CL2 xxCONECT HO3 1 O3 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H7C 1 C7 CONECT HZ 1 CZ CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET PP7 91 HETNAM PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL) HETNAM 2 PP7 VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYL HETNAM 3 PP7 OXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE FORMUL PP7 C30 H47 N4 O9 P1 RESIDUE PP8 90 CONECT NV2 3 CV6 CV5 HNV2 CONECT CV1 4 CV2 CV5 HV11 HV12 CONECT CV6 4 NV2 CV7 CR HV6 CONECT CV2 4 CV1 CV3 CV4 HV2 CONECT CV7 4 CV6 CV8 CV9 HV7 CONECT CV3 4 CV2 HV31 HV32 HV33 CONECT CV8 4 CV7 HV81 HV82 HV83 CONECT CV4 4 CV2 HV41 HV42 HV43 CONECT CV9 4 CV7 HV91 HV92 HV93 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR C1 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 H21 H22 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN21 HN22 CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 CAL HNL CONECT CAL 4 NL CBL P HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL HL11 HL12 HL13 CONECT CL2 4 CGL HL21 HL22 HL23 CONECT P 4 CAL O3 O4 O5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT O5 2 P C5 CONECT C5 4 O5 C6 CT H5 CONECT C6 4 C5 CE2 H61 H62 CONECT C7 4 OT1 H71 H72 H73 CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 CE1 HZ CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT CT 3 C5 OT1 OT2 CONECT OT1 2 C7 CT CONECT OT2 1 CT CONECT HNV2 1 NV2 CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV6 1 CV6 CONECT HV2 1 CV2 CONECT HV7 1 CV7 CONECT HV31 1 CV3 CONECT HV32 1 CV3 CONECT HV33 1 CV3 CONECT HV81 1 CV8 CONECT HV82 1 CV8 CONECT HV83 1 CV8 CONECT HV41 1 CV4 CONECT HV42 1 CV4 CONECT HV43 1 CV4 CONECT HV91 1 CV9 CONECT HV92 1 CV9 CONECT HV93 1 CV9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HNL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HL13 1 CL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL23 1 CL2 xxCONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HZ 1 CZ CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HG 1 CG END HET PP8 90 HETNAM PP8 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)- HETNAM 2 PP8 AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROP HETNAM 3 PP8 ANOIC ACID METHYLESTER FORMUL PP8 C29 H47 N4 O9 P1 RESIDUE PP9 76 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 C1A C4A HNA CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 2 C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HNC CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HNA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET PP9 76 HETNAM PP9 PROTOPORPHYRIN IX FORMUL PP9 C34 H34 N4 O4 RESIDUE PPB 59 CONECT C3 4 C4 C2 H31 H32 CONECT C4 3 C3 C16 C24 CONECT N1 3 C2 C8 HN1 CONECT B1 3 C2 O2 O1 CONECT C2 4 C3 N1 B1 H2 CONECT O2 2 B1 HO2 CONECT O1 2 B1 HO1 CONECT N5 3 C7 C11 C12 CONECT C7 4 N5 C8 C9 H7 CONECT C8 3 N1 C7 O3 CONECT O3 1 C8 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N5 C10 H111 H112 CONECT C12 3 N5 O4 C14 CONECT O4 1 C12 CONECT C14 4 C12 C13 N6 H14 CONECT C16 3 C4 C23 H16 CONECT C23 3 C16 C5 C6 CONECT C24 3 C4 C25 H24 CONECT C25 3 C24 C5 H25 CONECT C5 3 C23 C25 H5 CONECT C6 2 C23 N2 CONECT N2 1 C6 CONECT C13 4 C14 C21 H131 H132 CONECT N6 3 C14 HN61 HN62 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET PPB 59 HETSYN PPB (D)PHE-PRO-BOROPHE(M-CN) HETNAM PPB 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBON HETNAM 2 PPB YL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID FORMUL PPB C23 H27 B1 N4 O4 RESIDUE PPC 37 CONECT C1 4 C2 O1 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT P 4 O1P O2P O3P O5 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT PA 4 O1 O1A O2A C3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B C3A CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT C3A 4 PA PB H3A1 H3A2 CONECT O5 2 C5 P CONECT O4 2 C1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B xxCONECT HO3B 1 O3B CONECT H3A1 1 C3A CONECT H3A2 1 C3A END HET PPC 37 HETNAM PPC 5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE FORMUL PPC C6 H15 O13 P3 RESIDUE PPD 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET PPD 41 HETSYN PPD PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE HETNAM PPD 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PPD LMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL PPD C12 H17 N2 O9 P1 RESIDUE PPE 45 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CBA CA HAA CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 3 CGA OE1 OE2 CONECT OE1 1 CDA CONECT OE2 2 CDA HOE2 CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT HN1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HOE2 1 OE2 CONECT HXT 1 OXT END HET PPE 45 HETSYN PPE PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PPE 4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METH HETNAM 2 PPE YL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM FORMUL PPE C13 H20 N2 O9 P1 1+ RESIDUE PPF 10 CONECT C1 3 O4 O5 P1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 C1 HO4 CONECT O5 1 C1 CONECT P1 4 C1 O1 O2 O3 xxCONECT HO1 1 O1 xxCONECT HO2 1 O2 CONECT HO4 1 O4 END HET PPF 10 HETNAM PPF PHOSPHONOFORMIC ACID FORMUL PPF C1 H3 O5 P1 RESIDUE PPG 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N4A 2 C4A CAI CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 1 CBC CONECT O3B 2 CBC HOB3 CONECT CBI 3 CAI CGI HBI CONECT CGI 3 CBI OET HGI CONECT OET 2 CGI CEI CONECT CEI 4 OET CFI HEI1 HEI2 CONECT CFI 4 CEI NI HFI1 HFI2 CONECT NI 3 CFI HNI1 HNI2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HOB3 1 O3B CONECT HBI 1 CBI CONECT HGI 1 CGI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HFI1 1 CFI CONECT HFI2 1 CFI CONECT HNI1 1 NI CONECT HNI2 1 NI END HET PPG 46 HETNAM PPG (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(p HETNAM 2 PPG hosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoi HETNAM 3 PPG c acid FORMUL PPG C14 H20 N3 O8 P1 RESIDUE PPH 25 CONECT O1 1 P1 CONECT P1 4 O1 O2 C1 O3 CONECT O2 2 P1 H1 CONECT C1 4 P1 N1 C2 H2 CONECT N1 3 C1 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C3 C7 H11 CONECT O3 2 P1 H12 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 xxCONECT H12 1 O3 END HET PPH 25 HETNAM PPH [(1R)-1-amino-2-phenylethyl]phosphonic acid FORMUL PPH C8 H12 N1 O3 P1 RESIDUE PPI 11 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET PPI 11 HETNAM PPI PROPANOIC ACID FORMUL PPI C3 H6 O2 RESIDUE PPJ 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C6 3 N1 C5 HC6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C6 C4 C5A CONECT N 2 C4A CA CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HO2 CONECT OP2 1 P CONECT OP3 2 P HO1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HCB HB1 CONECT C 3 CA O OXT CONECT CG 4 CB CD OGL HCG CONECT CD 4 CG HC1 HC2 HC3 CONECT O 1 C CONECT OXT 2 C HXT CONECT OGL 2 CG HGL CONECT HC6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HA 1 CA CONECT HCB 1 CB CONECT HB1 1 CB CONECT HCG 1 CG CONECT HC1 1 CD CONECT HC2 1 CD CONECT HC3 1 CD CONECT HXT 1 OXT CONECT HGL 1 OGL xxCONECT HO1 1 OP3 xxCONECT HO2 1 OP1 END HET PPJ 43 HETNAM PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]P HETNAM 2 PPJ YRIDIN-4-YL}METHYL)NORVALINE FORMUL PPJ C13 H19 N2 O8 P1 RESIDUE PPK 19 CONECT O1G 2 PG H1G CONECT PG 4 O1G O2G O3G N3B CONECT O2G 2 PG H2G CONECT O3G 1 PG CONECT N3B 3 PG PB H3B CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O4A CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O4A 1 PA xxCONECT H1G 1 O1G xxCONECT H2G 1 O2G CONECT H3B 1 N3B xxCONECT H1B 1 O1B xxCONECT H1A 1 O1A xxCONECT H2A 1 O2A END HET PPK 19 HETNAM PPK (DIPHOSPHONO)AMINOPHOSPHONIC ACID FORMUL PPK H6 N1 O9 P3 RESIDUE PPL 33 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C C1' HN CONECT C1' 4 N C2' C3' C4' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT C4' 4 C1' H4'1 H4'2 H4'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN 1 N CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET PPL 33 HETNAM PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL PPL C10 H20 N2 O1 RESIDUE PPM 10 CONECT CM 4 P HM1 HM2 HM3 CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PPM 10 HETNAM PPM PHOSPHONOMETHYL GROUP FORMUL PPM C1 H5 O3 P1 RESIDUE PPN 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 N1 CONECT N1 3 CZ O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PPN 25 HETNAM PPN PARA-NITROPHENYLALANINE FORMUL PPN C9 H10 N2 O4 RESIDUE PPO 14 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 N8 CONECT N8 2 N7 C9 CONECT C9 4 N8 C4 HC91 HC92 CONECT C4 3 C5 C9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C6 C2 CONECT HO6 1 O6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC2 1 C2 END HET PPO 14 HETNAM PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL FORMUL PPO C5 H4 N4 O1 RESIDUE PPP 23 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PPP 23 HETNAM PPP 3-PHENYL-1,2-PROPANDIOL FORMUL PPP C9 H12 O2 RESIDUE PPQ 23 CONECT NP 3 CAP HNP1 HNP2 CONECT CAP 4 NP CBP CP HAP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP PDP HGP1 HGP2 CONECT PDP 4 CGP CEP OEA OEB CONECT CEP 4 PDP HEP1 HEP2 HEP3 CONECT OEA 1 PDP CONECT OEB 2 PDP HEB CONECT CP 3 CAP OP OTP CONECT OP 1 CP CONECT OTP 2 CP HTP CONECT HNP1 1 NP CONECT HNP2 1 NP CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP xxCONECT HEB 1 OEB CONECT HTP 1 OTP END HET PPQ 23 HETSYN PPQ 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID HETNAM PPQ PHOSPHINOTHRICIN FORMUL PPQ C5 H12 N1 O4 P1 RESIDUE PPR 15 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H2'O CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 P H31 H32 CONECT O2 1 C2 CONECT P 4 C3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H2'O 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET PPR 15 HETNAM PPR PHOSPHONOPYRUVATE FORMUL PPR C3 H5 O6 P1 RESIDUE PPS 46 CONECT S2 4 OS1 OS2 OS3 O6P CONECT OS1 2 S2 HO1 CONECT OS2 1 S2 CONECT OS3 1 S2 CONECT O6P 2 S2 P2 CONECT P2 4 O6P O4P O5P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O1P O2P O3P CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT HO1 1 OS1 xxCONECT HO5P 1 O5P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET PPS 46 HETNAM PPS 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE FORMUL PPS C10 H15 N5 O13 P2 S1 RESIDUE PPT 24 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ HH1 HH2 HH3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET PPT 24 HETNAM PPT 3-(P-TOLYL)PROPIONIC ACID FORMUL PPT C10 H12 O2 RESIDUE PPU 68 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N3' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ CM CONECT CM 4 OC HM1 HM2 HM3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C C3' HN'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN'3 1 N3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 C2 END HET PPU 68 HETNAM PPU PUROMYCIN-5'-MONOPHOSPHATE FORMUL PPU C22 H30 N7 O8 P1 RESIDUE PPV 13 CONECT O11 2 P1 H11 CONECT P1 4 O11 O21 O31 OPP CONECT O21 2 P1 H21 CONECT O31 1 P1 CONECT OPP 2 P1 P2 CONECT P2 4 OPP O12 O22 O32 CONECT O12 2 P2 H12 CONECT O22 1 P2 CONECT O32 2 P2 H32 xxCONECT H11 1 O11 xxCONECT H21 1 O21 xxCONECT H12 1 O12 xxCONECT H32 1 O32 END HET PPV 13 HETNAM PPV PYROPHOSPHATE FORMUL PPV H4 O7 P2 RESIDUE PPW 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 N8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT N8 2 N9 C7 CONECT C7 3 C5 N8 H7 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET PPW 37 HETNAM PPW 7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL PPW C10 H14 N5 O7 P1 RESIDUE PPX 55 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C10 C3 H2 CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 H9 CONECT N12 3 C10 C14 C13 CONECT C14 4 N12 C17 C15 H14 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C13 H161 H162 CONECT C13 4 N12 C16 H131 H132 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET PPX 55 HETNAM PPX [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL] HETNAM 2 PPX -AMINE FORMUL PPX C21 H27 N5 O2 RESIDUE PPY 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET PPY 20 HETNAM PPY 3-PHENYLPYRUVIC ACID FORMUL PPY C9 H8 O3 RESIDUE PPZ 28 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 C13 N9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N9 H10 CONECT N9 3 C4 C8 C10 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C61 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C61 4 N6 C7 H61 H62 CONECT C7 4 C61 O8 H71 H72 CONECT O8 2 C7 H8 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 O8 END HET PPZ 28 HETNAM PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL FORMUL PPZ C11 H11 N5 O1 RESIDUE PQ0 18 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C10 C8 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT N2 3 C2 HN21 HN22 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PQ0 18 HETSYN PQ0 7-DEAZA-7-CYANO-GUANINE HETNAM PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5 HETNAM 2 PQ0 -CARBONITRILE FORMUL PQ0 C7 H5 N5 O1 RESIDUE PQ1 44 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 C10 CONECT C8 3 N9 C7 H8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET PQ1 44 HETNAM PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3, HETNAM 2 PQ1 5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY HETNAM 3 PQ1 -TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL PQ1 C12 H18 N5 O8 P1 RESIDUE PQ9 109 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 H61 H62 H63 CONECT C9 4 C10 H91 H92 H93 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET PQ9 109 HETNAM PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETH HETNAM 2 PQ9 YLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBE HETNAM 3 PQ9 NZO-1,4-QUINONE FORMUL PQ9 C43 H64 O2 RESIDUE PQA 49 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C28 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT C28 3 C16 C20 H28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 END HET PQA 49 HETNAM PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERID HETNAM 2 PQA IN-4-YLOXY)PHENYL]METHANONE FORMUL PQA C21 H21 F1 N4 O2 RESIDUE PQB 45 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C28 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O25 C26 H23 CONECT O25 2 C23 H25 CONECT C26 4 C23 O27 H261 H262 CONECT O27 2 C26 H27 CONECT C28 3 C16 C20 H28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 CONECT H28 1 C28 END HET PQB 45 HETNAM PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2 HETNAM 2 PQB ,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE FORMUL PQB C19 H18 F1 N3 O4 RESIDUE PQC 46 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C14 H2 CONECT C3 3 C1 C4 S6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C7 H5 CONECT S6 2 C3 C7 CONECT C7 3 C5 S6 C8 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C30 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C30 H12 CONECT C13 3 C4 C14 N17 CONECT C14 3 C2 C13 C15 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C18 CONECT N17 2 C13 C18 CONECT C18 3 N16 N17 N19 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C22 CONECT C21 3 C20 C25 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 S26 CONECT S26 4 C25 O27 O28 N29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT N29 3 S26 HN29 HN2A CONECT C30 3 C9 C12 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H30 1 C30 END HET PQC 46 HETNAM PQC 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenes HETNAM 2 PQC ulfonamide FORMUL PQC C22 H16 N4 O2 S2 RESIDUE PQE 97 CONECT O47 2 C68 HO47 CONECT C68 4 O47 C52 H681 H682 CONECT C52 4 C68 O70 H521 H522 CONECT O70 2 C52 C55 CONECT C55 4 O70 C58 H551 H552 CONECT C58 4 C55 O71 H581 H582 CONECT O71 2 C58 C61 CONECT C61 4 O71 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C66 H631 H632 CONECT C66 4 C63 C67 H661 H662 CONECT C67 4 C66 O72 H671 H672 CONECT O72 2 C67 C65 CONECT C65 4 O72 C64 H651 H652 CONECT C64 4 C65 O73 H641 H642 CONECT O73 2 C64 C60 CONECT C60 4 O73 C59 H601 H602 CONECT C59 4 C60 O74 H591 H592 CONECT O74 2 C59 C57 CONECT C57 4 O74 C56 H571 H572 CONECT C56 4 C57 O75 H561 H562 CONECT O75 2 C56 C54 CONECT C54 4 O75 C53 H541 H542 CONECT C53 4 C54 O76 H531 H532 CONECT O76 2 C53 C51 CONECT C51 4 O76 C50 H511 H512 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 H401 H402 H403 CONECT HO47 1 O47 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET PQE 97 HETSYN PQE ANAPOE-C12E8 HETNAM PQE 3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL FORMUL PQE C29 H60 O8 RESIDUE PQN 79 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET PQN 79 HETSYN PQN VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE HETNAM PQN PHYLLOQUINONE FORMUL PQN C31 H46 O2 RESIDUE PQQ 30 CONECT N1 3 C2 C1A HN1 CONECT C2 3 N1 C2X C3 CONECT C2X 3 C2 O2A O2B CONECT O2A 1 C2X CONECT O2B 2 C2X HOB2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C1A C4 CONECT C1A 3 N1 C3A C9A CONECT C4 3 C3A O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6A CONECT O5 1 C5 CONECT C6A 3 C5 N6 C9A CONECT N6 2 C6A C7 CONECT C7 3 N6 C7X C8 CONECT C7X 3 C7 O7A O7B CONECT O7A 1 C7X CONECT O7B 2 C7X HOB7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C9X C9A CONECT C9X 3 C9 O9A O9B CONECT O9A 1 C9X CONECT O9B 2 C9X HOB9 CONECT C9A 3 C1A C6A C9 CONECT HN1 1 N1 CONECT HOB2 1 O2B CONECT H3 1 C3 CONECT HOB7 1 O7B CONECT H8 1 C8 CONECT HOB9 1 O9B END HET PQQ 30 HETNAM PQQ PYRROLOQUINOLINE QUINONE FORMUL PQQ C14 H6 N2 O8 RESIDUE PQR 20 CONECT O5 2 C6 H2 CONECT C6 3 O5 C7 C5 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H15 CONECT C8 3 C7 C9 H1 CONECT C9 3 C8 N2 C4 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 O3 CONECT O3 1 N3 CONECT C10 4 N2 H4 H5 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C9 C5 H8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C5 CONECT H2 1 O5 CONECT H15 1 O4 CONECT H8 1 C4 CONECT H1 1 C8 END HET PQR 20 HETSYN PQR Methyl-3,4-dephostatin HETNAM PQR 4-[methyl(nitroso)amino]benzene-1,2-diol FORMUL PQR C7 H8 N2 O3 RESIDUE PR 1 END HET PR 1 HETNAM PR PRASEODYMIUM ION FORMUL PR Pr1 3+ RESIDUE PR0 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PR0 27 HETNAM PR0 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL FORMUL PR0 C10 H15 N1 O1 RESIDUE PR1 49 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O44 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 N11 N12 CONECT N11 2 C10 H111 CONECT N12 3 C10 H121 H122 CONECT C13 4 C4 N28 H131 H132 CONECT O44 2 C3 H441 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C13 C29 C32 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H111 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H441 1 O44 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 END HET PR1 49 HETSYN PR1 RPR131247 HETNAM PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLA HETNAM 2 PR1 MINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE FORMUL PR1 C19 H19 N5 O4 S2 RESIDUE PR2 46 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C29 C32 C1 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT C1 4 N28 C28 H11 H12 CONECT C5 3 C2 C6 N29 CONECT C2 3 C5 C3 C27 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 N5 H41 CONECT N5 2 C4 C6 CONECT C6 3 C5 N5 H61 CONECT C27 3 C2 C28 H271 CONECT C28 3 C1 C27 N29 CONECT N29 3 C5 C28 H29 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H271 1 C27 CONECT H29 1 N29 END HET PR2 46 HETSYN PR2 RPR208707 HETNAM PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRR HETNAM 2 PR2 OLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE FORMUL PR2 C19 H17 N5 O3 S2 RESIDUE PR3 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ HE2 HE3 CONECT CZ 4 CE CH HZ2 HZ3 CONECT CH 4 CZ HH1 HH2 HH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET PR3 23 HETNAM PR3 S,S-PROPYLTHIOCYSTEINE FORMUL PR3 C6 H13 N1 O1 S2 RESIDUE PR4 27 CONECT C 3 O CA O5 CONECT N 3 CA CD CAB CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT CAB 4 N CAC HAB HABA CONECT CAC 4 CAB CAD OAG HAC CONECT CAD 3 CAC OAE OAF CONECT OAE 2 CAD HOAE CONECT OAF 1 CAD CONECT OAG 2 CAC HOAG CONECT O5 2 C H13 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HOAE 1 OAE CONECT HOAG 1 OAG CONECT H13 1 O5 END HET PR4 27 HETNAM PR4 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline FORMUL PR4 C8 H13 N1 O5 RESIDUE PR5 35 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C4 C2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT H6 1 C6 CONECT H3 1 C2 xxCONECT HOP3 1 OP3 END HET PR5 35 HETNAM PR5 PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL PR5 C10 H13 N4 O7 P1 RESIDUE PR6 10 CONECT CL 1 CAH CONECT CAH 3 CL OAI CAJ CONECT OAI 1 CAH CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 3 CAJ OAL OAM CONECT OAL 1 CAK CONECT OAM 2 CAK HOAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAM 1 OAM END HET PR6 10 HETNAM PR6 3-chloro-3-oxopropanoic acid FORMUL PR6 C3 H3 Cl1 O3 RESIDUE PR7 27 CONECT C 3 O CA O5 CONECT N 3 CA CD CAB CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT CAB 4 N CAC HAB HABA CONECT CAC 4 CAB CAD OAG HAC CONECT CAD 3 CAC OAE OAF CONECT OAE 1 CAD CONECT OAF 2 CAD HOAF CONECT OAG 2 CAC HOAG CONECT O5 2 C H13 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT H13 1 O5 END HET PR7 27 HETNAM PR7 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline FORMUL PR7 C8 H13 N1 O5 RESIDUE PR8 51 CONECT C 3 O CA O10 CONECT N 3 CA CD HN CONECT O 1 C CONECT P 4 O10 O1P O2P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT O10 2 C P CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET PR8 51 HETSYN PR8 prolyl-adenylate HETNAM PR8 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}pho HETNAM 2 PR8 sphoryl]adenosine FORMUL PR8 C15 H21 N6 O8 P1 RESIDUE PR9 18 CONECT O 1 C CONECT C 3 O CA NXT CONECT CA 4 C N CB HA CONECT NXT 3 C HXT1 HXT2 CONECT N 3 CA CD H CONECT CD 4 N CG HD1C HD2C CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CA CG HB1C HB2C CONECT H 1 N CONECT HA 1 CA CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET PR9 18 HETNAM PR9 D-PROLINAMIDE FORMUL PR9 C5 H10 N2 O1 RESIDUE PRA 24 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 4 C1 HN1 HN2 HN3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET PRA 24 HETNAM PRA 3-PHENYLPROPYLAMINE FORMUL PRA C9 H14 N1 1+ RESIDUE PRB 59 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 O4 C5 C10 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 C20 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 O9 C10 C11 CONECT O9 2 C9 HO9 CONECT C10 4 C1 C4 C9 H10 CONECT C11 4 C9 C12 C18 H11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C15 OA1 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C13 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C11 H181 H182 H183 CONECT C19 4 C2 H191 H192 H193 CONECT C20 4 C6 O20 H201 H202 CONECT O20 2 C20 HO20 CONECT OA1 2 C13 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 1 CA1 CONECT CA2 4 CA1 HA21 HA22 HA23 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO20 1 O20 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 END HET PRB 59 HETNAM PRB 13-ACETYLPHORBOL FORMUL PRB C22 H30 O7 RESIDUE PRC 47 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C5 N8 C12 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N13 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11C CONECT C12 3 C7 C11 H12C CONECT N13 3 C9 C14 H13N CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15C CONECT C16 3 C15 C17 N21 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT N21 3 C16 C22 H21N CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 H25C CONECT C26 3 C25 C27 H26C CONECT C27 3 C26 N28 H27C CONECT N28 2 C27 C29 CONECT C29 3 C23 N28 H29C CONECT O29 1 C22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H11C 1 C11 CONECT H12C 1 C12 CONECT H13N 1 N13 CONECT H15C 1 C15 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21N 1 N21 CONECT H25C 1 C25 CONECT H26C 1 C26 CONECT H27C 1 C27 CONECT H29C 1 C29 END HET PRC 47 HETNAM PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHE HETNAM 2 PRC NYL]-3-PYRIDINECARBOXAMIDE FORMUL PRC C22 H18 N6 O1 RESIDUE PRD 45 CONECT C4A 3 C8A C5B C4B CONECT C8A 3 C4A N1' N8' CONECT N1' 2 C8A C2B CONECT N8' 2 C8A C7B CONECT C7B 3 N8' C6B H7' CONECT C6B 3 C7B N6' C5B CONECT N6' 3 C6B C61 C7' CONECT C61 4 N6' HC61 HC62 HC63 CONECT C5B 3 C4A C6B H5' CONECT C4B 3 C4A N4' N3' CONECT N4' 3 C4B HN41 HN42 CONECT N3' 2 C4B C2B CONECT C2B 3 N1' N3' N2' CONECT N2' 3 C2B HN21 HN22 CONECT C7' 4 N6' C1' HC71 HC72 CONECT C1' 3 C7' C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' HC6' CONECT O2' 2 C2' C21 CONECT C21 4 O2' HC21 HC22 HC23 CONECT O5' 2 C5' C51 CONECT C51 4 O5' HC51 HC52 HC53 CONECT H7' 1 C7B CONECT HC61 1 C61 CONECT HC62 1 C61 CONECT HC63 1 C61 CONECT H5' 1 C5B CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HC71 1 C7' CONECT HC72 1 C7' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC6' 1 C6' CONECT HC21 1 C21 CONECT HC22 1 C21 CONECT HC23 1 C21 CONECT HC51 1 C51 CONECT HC52 1 C51 CONECT HC53 1 C51 END HET PRD 45 HETNAM PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMI HETNAM 2 PRD DINE-2,4,6-TRIAMINE FORMUL PRD C17 H20 N6 O2 RESIDUE PRE 26 CONECT C1 4 C2 C6 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO72 CONECT C8 4 C1 C1' H81 H82 CONECT C1' 3 C8 O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' O'L O'M CONECT O'L 1 C2' CONECT O'M 2 C2' HO2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO72 1 O72 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2' 1 O'M END HET PRE 26 HETNAM PRE PREPHENIC ACID FORMUL PRE C10 H10 O6 RESIDUE PRF 22 CONECT N1 3 C2 C6 H91 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C10 C8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT C8 3 C7 N9 H81 CONECT N9 3 C4 C8 HN91 CONECT N2 3 C2 HN21 HN22 CONECT H91 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H81 1 C8 CONECT HN91 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PRF 22 HETNAM PRF 7-DEAZA-7-AMINOMETHYL-GUANINE FORMUL PRF C7 H9 N5 O1 RESIDUE PRH 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 4 N1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PRH 34 HETNAM PRH 6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE FORMUL PRH C10 H15 N4 O5 1+ RESIDUE PRI 16 CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT C 3 OT1 CA HO'T CONECT OT1 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N HCD1 HCD2 CONECT CA 4 CB C N HCA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HO'T 1 C CONECT HN 1 N CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCA 1 CA END HET PRI 16 HETSYN PRI PROLINOL HETNAM PRI PYRROLIDINE-2-CARBALDEHYDE FORMUL PRI C5 H9 N1 O1 RESIDUE PRJ 28 CONECT O 1 C CONECT N 3 CA CD H CONECT C 3 O CA OXT CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C11 CD HG2 CONECT C11 4 CG C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 CD H14 H14A CONECT CD 4 N CG C14 HD2 CONECT O2 2 C13 HO2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HD2 1 CD CONECT HO2 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET PRJ 28 HETNAM PRJ (2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxyl HETNAM 2 PRJ ic acid FORMUL PRJ C9 H15 N1 O3 RESIDUE PRK 32 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CD 4 CE CG HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT CG 4 CB CD HG2 HG3 CONECT NZ 3 CE CAL HZ CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAD 1 CAL CONECT CAF 4 CAA CAL HAF HAFA CONECT CAL 3 NZ OAD CAF CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG2 1 CG CONECT HG3 1 CG CONECT HZ 1 NZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HXT 1 OXT END HET PRK 32 HETSYN PRK N(6)-Propionyllysine HETNAM PRK N~6~-propanoyl-L-lysine FORMUL PRK C9 H18 N2 O3 RESIDUE PRL 27 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 N16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 H9 CONECT N10 2 C11 C14 CONECT C11 3 C4 N10 C13 CONECT C12 3 C8 C9 C14 CONECT C13 3 C1 C9 C11 CONECT C14 3 C5 N10 C12 CONECT N15 3 C3 HNF1 HNF2 CONECT N16 3 C6 HNG1 HNG2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HNF1 1 N15 CONECT HNF2 1 N15 CONECT HNG1 1 N16 CONECT HNG2 1 N16 END HET PRL 27 HETNAM PRL PROFLAVIN FORMUL PRL C13 H11 N3 RESIDUE PRM 65 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N36 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 C30 CONECT N23 3 C22 C24 C41 CONECT C24 3 N23 C25 C26 CONECT C25 3 C17 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 N37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C30 3 C22 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C20 H361 H362 CONECT N37 3 C27 H371 H372 CONECT C41 4 N23 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 4 C43 C44 C46 C47 CONECT C44 4 N44 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 N44 H461 H462 H463 CONECT C47 4 N44 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET PRM 65 HETSYN PRM PROPIDIUM HETNAM PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLP HETNAM 2 PRM HENANTHRIDINIUM FORMUL PRM C27 H34 N4 2+ RESIDUE PRN 34 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET PRN 34 HETNAM PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE FORMUL PRN C10 H13 N4 O6 P1 RESIDUE PRO 17 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PRO 17 HETNAM PRO PROLINE FORMUL PRO C5 H9 N1 O2 RESIDUE PRP 35 CONECT C1 4 C2 O1 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C1 C4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET PRP 35 HETNAM PRP ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID FORMUL PRP C5 H13 O14 P3 RESIDUE PRQ 25 CONECT OAB 1 CAE CONECT CAE 3 OAB CAJ OXT CONECT CAJ 4 CAE CAM HAJ1 HAJ2 CONECT CAM 4 CAJ NAA CAK HAM CONECT NAA 3 CAM HAA1 HAA2 CONECT CAK 3 CAM CAH CAL CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAL HAI CONECT CAL 3 CAK CAI NAN CONECT NAN 3 CAL OAD OAC CONECT OAD 1 NAN CONECT OAC 1 NAN CONECT OXT 2 CAE HOT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HOT 1 OXT CONECT HAM 1 CAM CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI END HET PRQ 25 HETNAM PRQ (3S)-3-amino-3-(2-nitrophenyl)propanoic acid FORMUL PRQ C9 H10 N2 O4 RESIDUE PRR 26 CONECT N 3 CA H H2 CONECT CA 4 N C C5 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N1 3 C2 C9 C10 CONECT C2 3 N1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 H4 CONECT C5 4 CA C8 H51 H52 CONECT C8 3 C4 C5 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 N1 H101 H102 H103 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HXT 1 OXT END HET PRR 26 HETNAM PRR 3-(METHYL-PYRIDINIUM)ALANINE FORMUL PRR C9 H13 N2 O2 1+ RESIDUE PRS 15 CONECT N 3 CD CA H CONECT CD 4 N SG HD3 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CD CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PRS 15 HETNAM PRS THIOPROLINE FORMUL PRS C4 H7 N1 O2 S1 RESIDUE PRT 63 CONECT O1G 1 PG CONECT PG 4 O1G O2G O3G O3B CONECT O2G 1 PG CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H4 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H5 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 3 C6 C2 C11 CONECT C11 4 N1 C12 O14 H11 CONECT C12 4 C11 O12 C13 H1 CONECT O12 2 C12 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 H2 CONECT O14 2 C11 C14 CONECT C14 4 C13 O14 C15 H14 CONECT C15 4 C14 O15 H151 H152 CONECT O15 2 C15 P CONECT P 4 O15 O3P O1P O2P CONECT O3P 1 P CONECT O1P 1 P CONECT O2P 1 P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H4 1 O3' CONECT H2' 1 C2' CONECT H5 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H3 1 C2 CONECT H11 1 C11 CONECT H1 1 C12 CONECT H12 1 O12 CONECT H13 1 C13 CONECT H2 1 O13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET PRT 63 HETNAM PRT PHOSPHORIBOSYL ATP FORMUL PRT C15 H19 N5 O20 P4 6- RESIDUE PRV 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 3 O1 O2 CD2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT CA 4 C N CG HA CONECT CG 3 CA CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 N1 CG CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOXT 1 OXT END HET PRV 22 HETSYN PRV 2-(NITRO)PHENYLGLYCINE HETNAM PRV (2R)-amino(2-nitrophenyl)ethanoic acid FORMUL PRV C8 H8 N2 O4 RESIDUE PRW 18 CONECT O7 1 C5 CONECT C5 3 O7 C4 OXT CONECT C4 4 C5 O6 C3 H4 CONECT O6 2 C4 H6 CONECT C3 4 C4 O8 C2 H3 CONECT O8 2 C3 H8 CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 H11N H12N CONECT OXT 2 C5 HXT CONECT H4 1 C4 CONECT HXT 1 OXT CONECT H6 1 O6 CONECT H3 1 C3 CONECT H8 1 O8 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11N 1 N1 CONECT H12N 1 N1 END HET PRW 18 HETNAM PRW (2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOIC ACID FORMUL PRW C4 H9 N1 O4 RESIDUE PRX 46 CONECT O2' 2 C2' H2' CONECT C2' 4 O2' C1' C3' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P C1P CONECT C1P 4 O3P C2P H1P1 H1P2 CONECT C2P 4 C1P C3P H2P1 H2P2 CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H2' 1 O2' CONECT H1 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2P 1 O2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET PRX 46 HETSYN PRX ADENOSINE-5'-PROPYLPHOSPHATE HETNAM PRX ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER FORMUL PRX C13 H20 N5 O7 P1 RESIDUE PRY 23 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C9 HC41 HC42 CONECT C5 3 C2 C8 HC5 CONECT N6 3 C2 HN61 HN62 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C9 4 C4 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PRY 23 HETNAM PRY 2-PROPYL-ANILINE FORMUL PRY C9 H13 N1 RESIDUE PRZ 26 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C21 CONECT C3 3 C2 N4 O31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C21 4 C2 C22 H212 H211 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H233 H232 H231 CONECT C24 4 C22 H243 H242 H241 CONECT O31 2 C3 C31 CONECT C31 4 O31 H313 H312 H311 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H22 1 C22 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 END HET PRZ 26 HETNAM PRZ 2-ISOBUTYL-3-METHOXYPYRAZINE FORMUL PRZ C9 H14 N2 O1 RESIDUE PS0 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OS CM HC CONECT OS 2 C HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PS0 27 HETNAM PS0 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL FORMUL PS0 C10 H15 N1 O1 RESIDUE PS1 87 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 N1 H3 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 H4 CONECT N1 3 C2 H5 H6 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H7 H8 CONECT C5 4 C4 C6 O9 H9 CONECT C6 4 C5 O7 H10 H11 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 H28 H29 H30 CONECT O9 2 C5 C17 CONECT C17 3 O9 O10 C18 CONECT O10 1 C17 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 4 C24 C26 H45 H46 CONECT C26 4 C25 H47 H48 H49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O5 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C26 CONECT H48 1 C26 CONECT H49 1 C26 END HET PS1 87 HETNAM PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] FORMUL PS1 C26 H49 N1 O10 P1 1- RESIDUE PS2 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 C6 N5 H5 CONECT C6 3 C5 O7 O6 CONECT O7 1 C6 CONECT O6 2 C6 HO6 CONECT N5 3 C5 HN51 HN52 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 xxCONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PS2 130 HETSYN PS2 DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL HETSYN 2 PS2 (9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM S HETSYN 3 PS2 ALT) HETNAM PS2 O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3- HETNAM 2 PS2 (PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL PS2 C40 H76 Br2 N1 O10 P1 RESIDUE PS4 60 CONECT C1 4 S4 H1 H1A H1B CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C13 C10 CONECT C11 3 C12 C9 H11 CONECT C12 3 C11 C10 H12 CONECT C15 4 C16 C14 H15 H15A CONECT C16 3 C15 N17 O5 CONECT C18 4 C19 C24 N17 H18 CONECT C19 4 C18 N20 H19 H19A CONECT C23 4 C24 C22 H23 H23A CONECT C24 4 C18 C23 H24 H24A CONECT C27 3 C29 C26 H27 CONECT C30 3 C31 C28 H30 CONECT C31 3 C30 C29 S4 CONECT O32 1 C25 CONECT C25 3 O32 C28 N20 CONECT C28 3 C30 C25 C26 CONECT C29 3 C27 C31 H29 CONECT C26 3 C27 C28 H26 CONECT S4 4 C1 C31 O2 O3 CONECT O2 1 S4 CONECT O3 1 S4 CONECT N20 3 C19 C25 HN20 CONECT C22 4 C23 N17 H22 H22A CONECT N17 3 C16 C18 C22 CONECT O5 1 C16 CONECT C14 4 C15 N21 C13 H14 CONECT N21 3 C14 HN21 HN2A CONECT C13 4 C8 C14 H13 H13A CONECT C10 3 C8 C12 H10 CONECT C9 3 C7 C11 CL6 CONECT CL6 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H26 1 C26 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H14 1 C14 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H10 1 C10 END HET PS4 60 HETNAM PS4 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyr HETNAM 2 PS4 rolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide FORMUL PS4 C23 H28 Cl1 N3 O4 S1 RESIDUE PS5 5 CONECT S1 1 S2 CONECT S2 2 S1 S3 CONECT S3 2 S2 S4 CONECT S4 2 S3 S5 CONECT S5 1 S4 END HET PS5 5 HETNAM PS5 PENTASULFIDE-SULFUR FORMUL PS5 S5 2- RESIDUE PS6 88 CONECT O2 2 P C2 CONECT O1 2 P CB CONECT P 4 O2 O1 O4 O3 CONECT O4 1 P CONECT O3 2 P HO3 CONECT C2 4 O2 C3 H2 H2A CONECT C3 4 C2 O11 C4 H3 CONECT O11 2 C3 C1 CONECT O12 1 C1 CONECT C1 3 O11 O12 C13 CONECT C4 4 C3 O52 H4 H4A CONECT C5 3 O51 O52 C6 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT C13 4 C1 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 O1 CA HB HBA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C18 H10 H10A CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B xxCONECT HO3 1 O3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO 1 O CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET PS6 88 HETNAM PS6 O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propy HETNAM 2 PS6 l]oxy}(hydroxy)phosphoryl]-D-serine FORMUL PS6 C26 H50 N1 O10 P1 RESIDUE PS7 91 CONECT CAA 4 CBD HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBE HAC HACA HACB CONECT CAD 4 CBE HAD HADA HADB CONECT CAE 4 CBF HAE HAEA HAEB CONECT CAF 4 CBG HAF HAFA HAFB CONECT CAG 4 CBH HAG HAGA HAGB CONECT CAH 4 CBK HAH HAHA HAHB CONECT OAI 2 PBL HOAI CONECT OAJ 1 PBM CONECT OAK 1 PBL CONECT OAL 2 PBL HOAL CONECT OAM 2 PBM HOAM CONECT CAN 3 CAS CBD HAN CONECT CAO 3 CAT CBE HAO CONECT CAP 3 CAU CBF HAP CONECT CAQ 3 CAV CBG HAQ CONECT CAR 3 CBH CBI HAR CONECT CAS 4 CAN CAW HAS HASA CONECT CAT 4 CAO CAX HAT HATA CONECT CAU 4 CAP CAY HAU HAUA CONECT CAV 4 CAQ CBA HAV HAVA CONECT CAW 4 CAS CBF HAW HAWA CONECT CAX 4 CAT CBG HAX HAXA CONECT CAY 4 CAU CBH HAY HAYA CONECT CAZ 4 OBB CBJ HAZ HAZA CONECT CBA 4 CAV CBK HBA HBAA CONECT OBB 2 CAZ PBM CONECT OBC 2 PBL PBM CONECT CBD 3 CAA CAB CAN CONECT CBE 3 CAC CAD CAO CONECT CBF 3 CAE CAP CAW CONECT CBG 3 CAF CAQ CAX CONECT CBH 3 CAG CAR CAY CONECT CBI 4 CAR CBJ CBK HBI CONECT CBJ 4 CAZ CBI CBK HBJ CONECT CBK 4 CAH CBA CBI CBJ CONECT PBL 4 OAI OAK OAL OBC CONECT PBM 4 OAJ OAM OBB OBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH xxCONECT HOAI 1 OAI xxCONECT HOAL 1 OAL xxCONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET PS7 91 HETNAM PS7 {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-m HETNAM 2 PS7 ethyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-y HETNAM 3 PS7 l]cyclopropyl}methyl trihydrogen diphosphate FORMUL PS7 C30 H52 O7 P2 RESIDUE PS8 56 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CL1 1 CAW CONECT CL2 1 CAX CONECT CAH 3 CAI NAQ HAH CONECT CAI 3 CAH CAY C11 CONECT CAJ 3 CAW C11 HAJ CONECT CAK 3 CAX C11 HAK CONECT CAL 3 CAY CBA HAL CONECT CAM 4 CAO NAS HAM1 HAM2 CONECT CAN 4 CAP NAS HAN1 HAN2 CONECT CAO 4 CAM NBD HAO1 HAO2 CONECT CAP 4 CAN NBD HAP1 HAP2 CONECT NAQ 2 CAH CBA CONECT NAR 2 CAU NBE CONECT NAS 3 CAM CAN HAS CONECT NAT 3 CBB SBF HAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CL1 CAJ CBC CONECT CAX 3 CL2 CAK CBC CONECT CAY 3 CAI CAL HAY CONECT CBA 3 CAL NAQ NBD CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT NBD 3 CAO CAP CBA CONECT NBE 3 CAC NAR CAV CONECT C11 3 CAI CAJ CAK CONECT SBF 4 OAD OAE NAT CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAY 1 CAY CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAS 1 NAS CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT END HET PS8 56 HETNAM PS8 2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5- HETNAM 2 PS8 TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE FORMUL PS8 C21 H24 Cl2 N6 O2 S1 RESIDUE PS9 8 CONECT S2 2 S3 S9 CONECT S3 2 S2 S4 CONECT S4 2 S3 S5 CONECT S5 2 S4 S6 CONECT S6 2 S5 S7 CONECT S7 2 S6 S8 CONECT S8 2 S7 S9 CONECT S9 2 S2 S8 END HET PS9 8 HETNAM PS9 octathiocane FORMUL PS9 S8 RESIDUE PSA 30 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET PSA 30 HETNAM PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID FORMUL PSA C11 H15 N1 O3 RESIDUE PSB 57 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 S28 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 END HET PSB 57 HETNAM PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 PSB YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZ HETNAM 3 PSB AMIDE FORMUL PSB C25 H21 N7 O3 S1 RESIDUE PSC 133 CONECT P 4 O11 O12 O13 O14 CONECT N 4 C05 C06 C07 C08 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 N C04 H051 H052 CONECT C06 4 N H061 H062 H063 CONECT C07 4 N H071 H072 H073 CONECT C08 4 N H081 H082 H083 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C19 CONECT O04 1 C19 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 2 P H13 CONECT O14 1 P CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H1 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 xxCONECT H13 1 O13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PSC 133 HETSYN PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL HETSYN 2 PSC -3-PHOSPHOCHOLINE HETNAM PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMIT HETNAM 2 PSC OYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIE HETNAM 3 PSC N-1-AMINIUM 4-OXIDE FORMUL PSC C42 H81 N1 O8 P1 1+ RESIDUE PSD 52 CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT C 3 O CA N10 CONECT O 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N HCD1 HCD2 CONECT CA 4 CB C N HCA CONECT N10 3 C P HN01 CONECT P 4 N10 O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC'4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC'1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' HC'2 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' HC'3 CONECT O3' 2 C3' HO'3 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HN 1 N CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCA 1 CA CONECT HN01 1 N10 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC'4 1 C4' CONECT HC'1 1 C1' CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT HC'2 1 C2' CONECT HO'2 1 O2' CONECT HC'3 1 C3' CONECT HO'3 1 O3' END HET PSD 52 HETNAM PSD 5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE FORMUL PSD C15 H22 N7 O7 P1 RESIDUE PSE 20 CONECT N2 3 C2 HN21 HN22 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P HO3 CONECT O4P 2 P HO4 CONECT P 4 O1P O2P O3P O4P CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HO3 1 O3P xxCONECT HO4 1 O4P END HET PSE 20 HETNAM PSE O-PHOSPHOETHANOLAMINE FORMUL PSE C3 H10 N1 O5 P1 RESIDUE PSF 64 CONECT O2 2 P C2 CONECT O1 2 P CB CONECT P 4 O2 O1 O4 O3 CONECT O4 1 P CONECT O3 2 P HO3 CONECT C2 4 O2 C3 H21 H22 CONECT C3 4 C2 O11 C4 H31 CONECT O11 2 C3 C1 CONECT O12 1 C1 CONECT C1 3 O11 O12 C13 CONECT C4 4 C3 O52 H41 H42 CONECT C5 3 O51 O52 C6 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C13 4 C1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C HA CONECT CB 4 O1 CA HB1 HB2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 xxCONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OT2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET PSF 64 HETSYN PSF PHOSPHATIDYLSERINE HETNAM PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE FORMUL PSF C18 H34 N1 O10 P1 RESIDUE PSG 36 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 S1 CONECT N1 3 C9 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT S1 2 C12 C1 CONECT C1 4 S1 C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O2 2 C2 H2O1 CONECT O3 2 C3 H3O1 CONECT O4 2 C4 H4O1 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6O1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H2O1 1 O2 CONECT H3O1 1 O3 CONECT H4O1 1 O4 CONECT H6O1 1 O6 END HET PSG 36 HETNAM PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE FORMUL PSG C12 H15 N1 O7 S1 RESIDUE PSH 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 P CONECT C 3 CA O OXT CONECT O 1 C CONECT P 4 NE2 S O1 O2 CONECT S 2 P HS CONECT O1 2 P HO1 CONECT O2 1 P CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT CONECT HS 1 S xxCONECT HO1 1 O1 END HET PSH 25 HETNAM PSH 1-thiophosphono-L-histidine FORMUL PSH C6 H10 N3 O4 P1 S1 RESIDUE PSI 88 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT C3 3 O2 CA3 N4 CONECT O2 1 C3 CONECT CA3 4 C3 CM HA3 HA31 CONECT CM 4 CA3 C2 HM2 HM3 CONECT C2 4 CM OS CA2 HC CONECT OS 2 C2 HOS CONECT CA2 4 C2 N2 CB2 HA2 CONECT N2 3 C1 CA2 H3 CONECT CB2 4 CA2 CG HB12 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N4 3 C3 CA4 H5 CONECT CA4 4 N4 C4 CB3 HA4 CONECT C4 3 CA4 O3 N5 CONECT O3 1 C4 CONECT CB3 4 CA4 CG1 CG2 HB CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT N5 3 C4 CA5 H6 CONECT CA5 4 N5 C5 CB4 HA5 CONECT C5 3 CA5 O4 O5 CONECT O4 1 C5 CONECT CB4 4 CA5 CG11 CG21 HB4 CONECT CG11 4 CB4 HG14 HG15 HG16 CONECT CG21 4 CB4 HG24 HG25 HG26 CONECT C6 4 O5 H22 H31 H7 CONECT O5 2 C5 C6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA3 1 CA3 CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT H3 1 N2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 C2 CONECT HOS 1 OS CONECT HM3 1 CM CONECT HA31 1 CA3 CONECT H5 1 N4 CONECT HA4 1 CA4 CONECT HB 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H6 1 N5 CONECT HA5 1 CA5 CONECT HB4 1 CB4 CONECT HG14 1CG11 CONECT HG15 1CG11 CONECT HG16 1CG11 CONECT HG24 1CG21 CONECT HG25 1CG21 CONECT HG26 1CG21 CONECT H22 1 C6 CONECT H31 1 C6 CONECT H7 1 C6 END HET PSI 88 HETSYN PSI SKF 107457 HETNAM PSI methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydrox HETNAM 2 PSI y-6-phenylhexanoyl}-L-valyl-L-valinate FORMUL PSI C29 H47 N5 O7 RESIDUE PSJ 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET PSJ 24 HETNAM PSJ D-psicose FORMUL PSJ C6 H12 O6 RESIDUE PSK 27 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAQ HAJ1 HAJ2 CONECT CAQ 4 CAJ OAG CAP HAQ CONECT OAG 2 CAQ HOAG CONECT CAP 4 CAQ CAB CAN HAP CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAN 3 CAP OAE CAL CONECT OAE 1 CAN CONECT CAL 4 CAN P1 HAL1 HAL2 CONECT P1 4 CAL OAH OAF HP1 CONECT OAH 1 P1 CONECT OAF 2 P1 HOAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HP1 1 P1 xxCONECT HOAF 1 OAF END HET PSK 27 HETNAM PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID FORMUL PSK C7 H15 O4 P1 RESIDUE PSL 9 CONECT S1 4 O1 O2 O3 O5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT S2 4 O4 O5 O6 O7 CONECT O4 1 S2 CONECT O5 2 S1 S2 CONECT O6 1 S2 CONECT O7 1 S2 END HET PSL 9 HETNAM PSL PYROSULFATE FORMUL PSL O7 S2 2- RESIDUE PSM 65 CONECT C15 3 O1 C5 N17 CONECT O1 1 C15 CONECT C1 4 O2 C5 C3 H1 CONECT O2 2 C1 HO2 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 H71 H72 H73 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C28 C19 H18 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 S2 H201 H202 CONECT S2 2 C20 C6 CONECT C6 4 S2 H61 H62 H63 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C25 3 C32 C16 C24 CONECT C16 3 C25 C17 H16 CONECT C17 3 C16 C22 H2 CONECT C22 3 C17 C26 C23 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT N2 3 C26 HN21 HN22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H2 1 C17 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H23 1 C23 CONECT H24 1 C24 END HET PSM 65 HETSYN PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL HETSYN 2 PSM -PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID HETNAM PSM N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{ HETNAM 2 PSM 4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE FORMUL PSM C20 H33 N5 O5 S2 RESIDUE PSN 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O25 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O32 CONECT O10 2 P9 C12 CONECT O11 1 P9 CONECT C12 4 O10 C13 H121 H122 CONECT C13 3 C12 C16 C20 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 H20 CONECT O32 2 P9 H32 CONECT O25 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 xxCONECT H32 1 O32 END HET PSN 33 HETSYN PSN PASBN HETNAM PSN BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL PSN C14 H13 O5 P1 RESIDUE PSO 33 CONECT O1 2 C2 C9 CONECT C2 3 O1 C3 O11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 C12 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 C4' CONECT C7 3 C6 C8 O6' CONECT C8 3 C7 C9 C16 CONECT C9 3 O1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C4' 3 C6 C5' C13 CONECT C5' 3 C4' O6' C15 CONECT O6' 2 C7 C5' CONECT O11 1 C2 CONECT C12 4 C4 H121 H122 H123 CONECT C13 4 C4' O14 H131 H132 CONECT O14 2 C13 H14 CONECT C15 4 C5' H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PSO 33 HETNAM PSO 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN FORMUL PSO C15 H14 O4 RESIDUE PSP 39 CONECT C1 4 N2 C2 H1A H2A CONECT C5A 3 C8 C4 C6 CONECT O10 2 N9 H10A CONECT N9 2 O10 C8 CONECT C8 3 C5A N9 H8 CONECT C4 3 C5A C3 H4A CONECT C3 3 C4 N2 H3A CONECT N2 3 C1 C3 C7 CONECT C7 3 N2 C6 H7A CONECT C6 3 C5A C7 H6A CONECT C2 4 C1 C5 H3 H4 CONECT C5 4 C2 N8 H6 H7 CONECT N8 3 C5 C9 C13 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT C14 3 C11 N15 H14 CONECT N15 2 C14 O16 CONECT O16 2 N15 H16 CONECT H1A 1 C1 CONECT H2A 1 C1 CONECT H10A 1 O10 CONECT H8 1 C8 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H7A 1 C7 CONECT H6A 1 C6 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 END HET PSP 39 HETNAM PSP 1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME FORMUL PSP C15 H18 N4 O2 2+ RESIDUE PSQ 32 CONECT S 4 O O1 O2 N2 CONECT O 2 S HO1 CONECT O1 1 S CONECT O2 1 S CONECT P 4 N O3 N1 N2 CONECT N 3 P HN1 HN2 CONECT O3 1 P CONECT N1 3 P C4 HN11 CONECT C 3 O4 O5 C1 CONECT O4 2 C HO4 CONECT O5 1 C CONECT C1 4 C C2 N3 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT N2 3 S P HN21 CONECT N3 3 C1 HN31 HN32 CONECT HO1 1 O CONECT HN1 1 N CONECT HN2 1 N CONECT HN11 1 N1 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN21 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET PSQ 32 HETNAM PSQ NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE FORMUL PSQ C5 H15 N4 O6 P1 S1 RESIDUE PSR 56 CONECT O23 2 P24 H231 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 H261 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H321 CONECT O33 2 C32 H331 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H361 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H411 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 xxCONECT H231 1 O23 xxCONECT H261 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H331 1 O33 CONECT H361 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET PSR 56 HETNAM PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS HETNAM 2 PSR PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER FORMUL PSR C15 H29 N2 O8 P1 S1 RESIDUE PSS 46 CONECT C 3 O C12 OXT CONECT N 3 C2 C4 C12 CONECT O 1 C CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3 HN1 CONECT O1 1 C4 CONECT C2 4 N C1 H2 H2A CONECT C3 4 N1 C4 C5 H3 CONECT C4 3 N O1 C3 CONECT C5 4 C3 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C N C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HXT 1 OXT END HET PSS 46 HETNAM PSS (2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid FORMUL PSS C17 H24 N2 O3 RESIDUE PST 36 CONECT P 4 OP1 OP2 SP O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT SP 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET PST 36 HETNAM PST THYMIDINE-5'-THIOPHOSPHATE FORMUL PST C10 H15 N2 O7 P1 S1 RESIDUE PSU 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET PSU 34 HETNAM PSU PSEUDOURIDINE-5'-MONOPHOSPHATE FORMUL PSU C9 H13 N2 O9 P1 RESIDUE PSV 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET PSV 24 HETNAM PSV alpha-D-psicofuranose FORMUL PSV C6 H12 O6 RESIDUE PSW 15 CONECT N 3 CA HN1 HN2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA SE HB1C HB2C CONECT SE 2 CB SD CONECT SD 2 SE HD CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD 1 SD END HET PSW 15 HETNAM PSW 3-(SULFANYLSELANYL)-L-ALANINE FORMUL PSW C3 H7 N1 O2 S1 Se1 RESIDUE PSX 30 CONECT CAA 4 C6 HAA1 HAA2 HAA3 CONECT C6 4 CAA C5 H61 H62 CONECT C5 4 C6 OC5 C4 H5 CONECT OC5 2 C5 HOC5 CONECT C4 4 C5 CAB C3 H4 CONECT CAB 4 C4 HAB1 HAB2 HAB3 CONECT C3 4 C4 OC3 C2 H3 CONECT OC3 2 C3 HOC3 CONECT C2 4 C3 P1 H21 H22 CONECT P1 4 C2 O2P O1P O3P CONECT O2P 1 P1 CONECT O1P 2 P1 HO1P CONECT O3P 2 P1 HO3P CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HOC5 1 OC5 CONECT H4 1 C4 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H3 1 C3 CONECT HOC3 1 OC3 CONECT H21 1 C2 CONECT H22 1 C2 xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P END HET PSX 30 HETNAM PSX [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID FORMUL PSX C7 H17 O5 P1 RESIDUE PSY 20 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 O1 CONECT O1 2 C6 S CONECT S 4 O1 O2 O3 C7 CONECT O2 1 S CONECT O3 1 S CONECT C7 3 S C8 H7 CONECT C8 3 C7 H8 H8A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET PSY 20 HETNAM PSY phenyl ethenesulfonate FORMUL PSY C8 H8 O3 S1 RESIDUE PSZ 39 CONECT O1T 2 C3A HO1T CONECT C3A 3 O1T O2T C2T CONECT O2T 1 C3A CONECT C2T 3 C3A S C3T CONECT S 2 C2T C5T CONECT C5T 3 S C4T H5T CONECT C4T 3 C5T C3T N4A CONECT C3T 3 C2T C4T H3T CONECT N4A 3 C4T C4A HN4A CONECT C4A 4 N4A C4 H4A1 H4A2 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O3P O1P O2P CONECT O3P 2 P HO3P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT HO1T 1 O1T CONECT H5T 1 C5T CONECT H3T 1 C3T CONECT HN4A 1 N4A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P END HET PSZ 39 HETNAM PSZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 PSZ -4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID FORMUL PSZ C13 H15 N2 O7 P1 S1 RESIDUE PT 1 END HET PT 1 HETNAM PT PLATINUM (II) ION FORMUL PT Pt1 2+ RESIDUE PT0 35 CONECT N 3 CA HN HNA CONECT O 1 C5 CONECT P 4 CA CP O1P O2P CONECT C5 3 O O6 CP CONECT C6 4 O6 C7 H6 H6A CONECT O6 2 C5 C6 CONECT C7 4 C6 H7 H7A H7B CONECT CA 4 N P CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CP 4 P C5 HP HPA CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HNA 1 N CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HP 1 CP CONECT HPA 1 CP xxCONECT HO2P 1 O2P CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET PT0 35 HETNAM PT0 (R)-[(1R)-1-amino-3-methylbutyl](2-ethoxy-2-oxoethyl)ph HETNAM 2 PT0 osphinic acid FORMUL PT0 C9 H20 N1 O4 P1 RESIDUE PT1 35 CONECT C2 3 C3 O1 N4 CONECT C3 3 C2 C5 N6 CONECT C5 3 C3 N9 N8 CONECT N6 2 C3 C10 CONECT C7 3 N9 N11 N4 CONECT N9 2 C5 C7 CONECT C10 3 N6 C12 C13 CONECT N11 3 C7 H111 H112 CONECT C12 3 C10 N8 H12 CONECT C21 3 O22 C20 O23 CONECT O22 1 C21 CONECT O1 2 C2 HO1 CONECT N4 2 C2 C7 CONECT N8 2 C5 C12 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C21 C18 C19 CONECT O23 2 C21 H23 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 O23 END HET PT1 35 HETNAM PT1 PTEROIC ACID FORMUL PT1 C14 H12 N6 O3 RESIDUE PT2 33 CONECT PT 4 N1 N10 N15 N18 CONECT N1 3 PT C2 C11 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT C7 3 C8 C13 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 3 PT C9 C14 CONECT C11 3 N1 C12 C14 CONECT C12 3 C4 C5 C11 CONECT C13 3 C6 C7 C14 CONECT C14 3 N10 C11 C13 CONECT N15 3 PT C16 HN15 CONECT C16 4 N15 C17 H116 H216 CONECT C17 4 C16 N18 H117 H217 CONECT N18 3 PT C17 HN18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN15 1 N15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HN18 1 N18 END HET PT2 33 HETNAM PT2 [ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthro HETNAM 2 PT2 line-kappa~2~N~1~,N~10~)platinum(2+) FORMUL PT2 C14 H14 N4 Pt1 2+ RESIDUE PT3 26 CONECT O1 2 C1 HO1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O41 N4 CONECT O41 1 C4 CONECT N4 3 C4 C41 H41N CONECT C41 4 N4 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H41N 1 N4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET PT3 26 HETNAM PT3 N-PROPYL-TARTRAMIC ACID FORMUL PT3 C7 H13 N1 O5 RESIDUE PT4 1 END HET PT4 1 HETNAM PT4 PLATINUM (IV) ION FORMUL PT4 Pt1 4+ RESIDUE PT5 154 CONECT O12 2 P1 HO12 CONECT P1 4 O12 O13 O11 O1 CONECT O13 2 P1 C7 CONECT O11 1 P1 CONECT O6 2 C6 HO6 CONECT O1 2 P1 C1 CONECT C1 4 O1 C6 C2 H1 CONECT C6 4 O6 C1 C5 H6 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT O41 2 P4 HO41 CONECT O42 1 P4 CONECT O43 2 P4 HO43 CONECT C5 4 C6 C4 O5 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 O52 O51 O53 CONECT O52 2 P5 HO52 CONECT O51 1 P5 CONECT O53 2 P5 HO53 CONECT C7 4 O13 C8 H15 H16 CONECT C8 4 C7 C9 O16 H17 CONECT C9 4 C8 O18 H18 H19 CONECT O16 2 C8 C10 CONECT C10 3 O16 O17 C12 CONECT O17 1 C10 CONECT O18 2 C9 C11 CONECT C11 3 O18 O19 C31 CONECT O19 1 C11 CONECT C12 4 C10 C13 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 3 C14 C16 H26 CONECT C16 3 C15 C17 H27 CONECT C17 4 C16 C18 H28 H29 CONECT C18 3 C17 C19 H30 CONECT C19 3 C18 C20 H31 CONECT C20 4 C19 C21 H32 H33 CONECT C21 3 C20 C22 H34 CONECT C22 3 C21 C23 H35 CONECT C23 4 C22 C24 H36 H37 CONECT C24 3 C23 C25 H38 CONECT C25 3 C24 C26 H39 CONECT C26 4 C25 C27 H40 H41 CONECT C27 4 C26 C28 H42 H43 CONECT C28 4 C27 C29 H44 H45 CONECT C29 4 C28 C30 H46 H47 CONECT C30 4 C29 H48 H49 H50 CONECT C31 4 C11 C32 H51 H52 CONECT C32 4 C31 C33 H53 H54 CONECT C33 4 C32 C34 H55 H56 CONECT C34 4 C33 C35 H57 H58 CONECT C35 4 C34 C36 H59 H60 CONECT C36 4 C35 C37 H61 H62 CONECT C37 4 C36 C38 H63 H64 CONECT C38 4 C37 C39 H65 H66 CONECT C39 4 C38 C40 H67 H68 CONECT C40 4 C39 C41 H69 H70 CONECT C41 4 C40 C42 H71 H72 CONECT C42 4 C41 C43 H73 H74 CONECT C43 4 C42 C44 H75 H76 CONECT C44 4 C43 C45 H77 H78 CONECT C45 4 C44 C46 H79 H80 CONECT C46 4 C45 C47 H81 H82 CONECT C47 4 C46 H83 H84 H85 xxCONECT HO12 1 O12 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 xxCONECT HO41 1 O41 xxCONECT HO43 1 O43 CONECT H5 1 C5 xxCONECT HO52 1 O52 xxCONECT HO53 1 O53 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C20 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C24 CONECT H39 1 C25 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C28 CONECT H45 1 C28 CONECT H46 1 C29 CONECT H47 1 C29 CONECT H48 1 C30 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C31 CONECT H52 1 C31 CONECT H53 1 C32 CONECT H54 1 C32 CONECT H55 1 C33 CONECT H56 1 C33 CONECT H57 1 C34 CONECT H58 1 C34 CONECT H59 1 C35 CONECT H60 1 C35 CONECT H61 1 C36 CONECT H62 1 C36 CONECT H63 1 C37 CONECT H64 1 C37 CONECT H65 1 C38 CONECT H66 1 C38 CONECT H67 1 C39 CONECT H68 1 C39 CONECT H69 1 C40 CONECT H70 1 C40 CONECT H71 1 C41 CONECT H72 1 C41 CONECT H73 1 C42 CONECT H74 1 C42 CONECT H75 1 C43 CONECT H76 1 C43 CONECT H77 1 C44 CONECT H78 1 C44 CONECT H79 1 C45 CONECT H80 1 C45 CONECT H81 1 C46 CONECT H82 1 C46 CONECT H83 1 C47 CONECT H84 1 C47 CONECT H85 1 C47 END HET PT5 154 HETSYN PT5 Phosphatidylinositol 4,5-bisphosphate; PtdIns(4,5)P2 HETNAM PT5 (1S)-2-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydr HETNAM 2 PT5 oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy} HETNAM 3 PT5 -1-[(octadecanoyloxy)methyl]ethyl (8E,11E)-icosa-5,8,11 HETNAM 4 PT5 ,14-tetraenoate FORMUL PT5 C47 H85 O19 P3 RESIDUE PTA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT P 4 CA O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 xxCONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET PTA 29 HETNAM PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC A HETNAM 2 PTA CID FORMUL PTA C7 H16 N1 O4 P1 RESIDUE PTB 33 CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 CA O C2 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT C2 3 C N3 O1 CONECT N3 2 C2 N4 CONECT N4 2 N3 C5 CONECT C5 3 N4 O1 C6 CONECT O1 2 C2 C5 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET PTB 33 HETSYN PTB 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE HETNAM PTB (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-Y HETNAM 2 PTB L]METHANONE FORMUL PTB C11 H17 N3 O2 RESIDUE PTC 35 CONECT C1 3 O1 N1 C7 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN CONECT C2 4 N1 H21 H22 H23 CONECT CA 4 C CB C7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG C7 HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT C7 4 C1 CA CB H7 CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3P 2 P HO3 CONECT OXT 2 C HXT CONECT HN 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H7 1 C7 xxCONECT HO2 1 O2P xxCONECT HO3 1 O3P CONECT HXT 1 OXT END HET PTC 35 HETNAM PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPAN HETNAM 2 PTC ECARBOXYLIC ACID FORMUL PTC C12 H14 N1 O7 P1 RESIDUE PTD 15 CONECT C1 3 C2 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 O5 HC5 CONECT O1 1 C1 CONECT O5 1 C5 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 END HET PTD 15 HETNAM PTD PENTANEDIAL FORMUL PTD C5 H8 O2 RESIDUE PTE 81 CONECT C1 4 C2 O4P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 S3 C4 CONECT S3 2 C3 H3 CONECT C4 3 C3 S4 C5 CONECT S4 2 C4 W1 CONECT W1 1 S4 CONECT C5 4 C4 N6 C14 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 H101 H102 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 C14 H13 CONECT C14 4 C5 N13 O2 H14 CONECT O2 2 C2 C14 CONECT C21 4 C22 O8P H211 H212 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 S23 C24 CONECT S23 2 C23 H23 CONECT C24 3 C23 S24 C25 CONECT S24 2 C24 H24 CONECT C25 4 C24 N26 C34 H25 CONECT N26 3 C25 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 O28 N29 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 H301 H302 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 C34 H33 CONECT C34 4 C25 N33 O22 H34 CONECT O22 2 C22 C34 CONECT P1 4 O1P O2P O3P O4P CONECT O1P 2 P1 MG1 CONECT O2P 2 P1 HOP2 CONECT O3P 1 P1 CONECT O4P 2 C1 P1 CONECT P2 4 O5P O6P O7P O8P CONECT O5P 2 P2 MG1 CONECT O6P 2 P2 HOP6 CONECT O7P 1 P2 CONECT O8P 2 C21 P2 CONECT MG1 4 O1P O5P O1G O2G CONECT O1G 3 MG1 HO11 HO12 CONECT O2G 3 MG1 HO21 HO22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 S3 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 S23 CONECT H24 1 S24 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 xxCONECT HOP2 1 O2P xxCONECT HOP6 1 O6P CONECT HO11 1 O1G CONECT HO12 1 O1G CONECT HO21 1 O2G CONECT HO22 1 O2G END HET PTE 81 HETNAM PTE TUNGSTOPTERIN COFACTOR FORMUL PTE C20 H29 Mg1 N10 O14 P2 S4 W1 RESIDUE PTF 19 CONECT C1 4 S2 H11 H12 H13 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET PTF 19 HETNAM PTF [(METHYLSULFANYL)METHYL]BENZENE FORMUL PTF C8 H10 S1 RESIDUE PTG 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C10 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 O24 END HET PTG 51 HETSYN PTG 15-deoxy-delta(12,14)-prostaglandin J2 HETNAM PTG (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid FORMUL PTG C20 H28 O3 RESIDUE PTH 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT CF 4 CE1 OF HF1 HF2 CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT OF 2 CF HOF CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF1 1 CF CONECT HF2 1 CF xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HOF 1 OF END HET PTH 33 HETNAM PTH CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE FORMUL PTH C10 H14 N1 O7 P1 RESIDUE PTI 64 CONECT C3 4 C6 N1 H3C1 H3C2 CONECT C6 4 C3 C9 H6C1 H6C2 CONECT C9 4 C6 C12 H9C1 H9C2 CONECT N1 3 C3 C15 C18 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 N1 C12 H151 H152 CONECT C18 4 N1 C21 H181 H182 CONECT C21 4 C18 O24 H211 H212 CONECT O24 2 C21 C25 CONECT C25 3 O24 C26 C33 CONECT C26 3 C25 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C33 H31 CONECT C33 3 C25 C31 H33 CONECT C35 4 C30 N37 C45 H35 CONECT N37 3 C35 C38 C55 CONECT C38 4 N37 C41 H381 H382 CONECT C41 4 C38 C44 H411 H412 CONECT C44 3 C41 C45 C51 CONECT C45 3 C35 C44 C46 CONECT C46 3 C45 C48 H46 CONECT C48 3 C46 C50 H48 CONECT C50 3 C48 C51 O53 CONECT C51 3 C44 C50 H51 CONECT O53 2 C50 H53 CONECT C55 3 N37 C56 C64 CONECT C56 3 C55 C58 H56 CONECT C58 3 C56 C60 H58 CONECT C60 3 C58 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C55 C62 H64 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 END HET PTI 64 HETNAM PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4 HETNAM 2 PTI -TETRAHYDRO-ISOQUINOLIN-6-OL FORMUL PTI C28 H32 N2 O2 RESIDUE PTK 42 CONECT OAA 1 SBC CONECT OAB 2 SBC HOAB CONECT OAC 2 SBD HOAC CONECT OAD 1 SBD CONECT OAE 1 SBE CONECT OAF 1 SBE CONECT OAG 1 SBF CONECT OAH 1 SBF CONECT OAI 1 SBC CONECT OAJ 1 SBD CONECT OAK 2 SBE HOAK CONECT OAL 2 SBF HOAL CONECT CAM 3 CAS CAT HAM CONECT CAN 3 CAU CAV HAN CONECT CAO 3 CAP CAW HAO CONECT CAP 3 CAO CAY HAP CONECT CAQ 3 CAR CAX HAQ CONECT CAR 3 CAQ CAZ HAR CONECT CAS 3 CAM CAW SBC CONECT CAT 3 CAM CAX SBD CONECT CAU 3 CAN CAY SBE CONECT CAV 3 CAN CAZ SBF CONECT CAW 3 CAO CAS CBA CONECT CAX 3 CAQ CAT CBA CONECT CAY 3 CAP CAU CBB CONECT CAZ 3 CAR CAV CBB CONECT CBA 3 CAW CAX CBB CONECT CBB 3 CAY CAZ CBA CONECT SBC 4 OAA OAB OAI CAS CONECT SBD 4 OAC OAD OAJ CAT CONECT SBE 4 OAE OAF OAK CAU CONECT SBF 4 OAG OAH OAL CAV CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET PTK 42 HETSYN PTK 1,3,6,8-pyrenetetrasulfonic acid HETNAM PTK pyrene-1,3,6,8-tetrasulfonic acid FORMUL PTK C16 H10 O12 S4 RESIDUE PTL 16 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET PTL 16 HETNAM PTL PENTANAL FORMUL PTL C5 H10 O1 RESIDUE PTM 32 CONECT N 3 CA H H2 CONECT CA 4 N CH3 C CB CONECT CH3 4 CA HC31 HC32 HC33 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC31 1 CH3 CONECT HC32 1 CH3 CONECT HC33 1 CH3 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT HXT 1 OXT END HET PTM 32 HETNAM PTM ALPHA-METHYL-O-PHOSPHOTYROSINE FORMUL PTM C10 H14 N1 O6 P1 RESIDUE PTN 13 CONECT PT 3 N1 N2 N3 CONECT N1 4 PT H11 H12 H13 CONECT N2 4 PT H21 H22 H23 CONECT N3 4 PT H31 H32 H33 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 END HET PTN 13 HETNAM PTN PLATINUM TRIAMINE ION FORMUL PTN H9 N3 Pt1 2+ RESIDUE PTO 25 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT O3 2 C3 HO3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO3 1 O3 END HET PTO 25 HETNAM PTO PSEUDOTROPINE FORMUL PTO C8 H15 N1 O1 RESIDUE PTP 41 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O13 O23 O33 CONECT O13 1 P3' CONECT O23 2 P3' H23 CONECT O33 2 P3' H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P5' CONECT P5' 4 O5' O15 O25 O35 CONECT O15 1 P5' CONECT O25 2 P5' H25 CONECT O35 2 P5' H35 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' xxCONECT H23 1 O23 xxCONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H25 1 O25 xxCONECT H35 1 O35 END HET PTP 41 HETNAM PTP THYMIDINE-3',5'-DIPHOSPHATE FORMUL PTP C10 H16 N2 O11 P2 RESIDUE PTQ 40 CONECT C1 4 O1 S1 C2 H1 CONECT O1 2 C1 C5 CONECT S1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O1 C4 C6 H5 CONECT O5 2 C6 HO5 CONECT C6 4 C5 O5 H6 H6A CONECT C7 4 S1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET PTQ 40 HETSYN PTQ 2-Phenylethyl beta-D-thiogalactoside, PETG HETNAM PTQ 2-phenylethyl 1-thio-beta-D-galactopyranoside FORMUL PTQ C14 H20 O5 S1 RESIDUE PTR 29 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET PTR 29 HETSYN PTR PHOSPHONOTYROSINE HETNAM PTR O-PHOSPHOTYROSINE FORMUL PTR C9 H12 N1 O6 P1 RESIDUE PTS 29 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 HN41 HN42 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN41 1 N14 CONECT HN42 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET PTS 29 HETNAM PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2, HETNAM 2 PTS 3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL PTS C8 H12 N2 O4 S3 RESIDUE PTT 77 CONECT C1 4 C2 O4P H1 HC2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 S3 C4 CONECT S3 2 C3 W1 CONECT C4 3 C3 S4 C5 CONECT S4 2 C4 W1 CONECT C5 4 C4 N6 C14 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 O8 N9 CONECT O8 2 C8 CA1 CONECT N9 2 C8 C10 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 H101 H102 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 C14 H13 CONECT C14 4 C5 N13 O2 H14 CONECT O2 2 C2 C14 CONECT C21 4 C22 O8P H21 HC1 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 S23 C24 CONECT S23 2 W1 C23 CONECT C24 3 C23 S24 C25 CONECT S24 2 W1 C24 CONECT C25 4 C24 N26 C34 H25 CONECT N26 3 C25 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 O28 N29 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 H301 H302 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 C34 H33 CONECT C34 4 C25 N33 O22 H34 CONECT O22 2 C22 C34 CONECT P1 4 O1P O2P O3P O4P CONECT P2 4 O5P O6P O7P O8P CONECT MG1 2 O1P O5P CONECT CA1 4 O8 HA11 HA12 HA13 CONECT O1P 2 P1 MG1 CONECT O2P 1 P1 CONECT O3P 2 P1 HOP3 CONECT O4P 2 C1 P1 CONECT O5P 2 P2 MG1 CONECT O6P 1 P2 CONECT O7P 2 P2 HOP7 CONECT O8P 2 C21 P2 CONECT OX1 2 W1 HX1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 xxCONECT HOP3 1 O3P xxCONECT HOP7 1 O7P CONECT HX1 1 OX1 CONECT HC1 1 C21 CONECT HC2 1 C1 END HET PTT 77 HETNAM PTT TUNGSTOPTERIN FORMUL PTT C21 H25 Mg1 N10 O13 P2 S4 W1 RESIDUE PTU 24 CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 C C1' CONECT N2 2 C C1 CONECT C1 3 N2 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET PTU 24 HETSYN PTU S-ETHYL-N-PHENYL-ISOTHIOUREA HETNAM PTU 2-ETHYL-1-PHENYL-ISOTHIOUREA FORMUL PTU C9 H12 N2 S1 RESIDUE PTV 30 CONECT C3 3 C2 C15 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S20 H3 CONECT S20 2 C1 C15 CONECT C15 3 C3 S20 C14 CONECT C14 3 C15 O16 C4 CONECT O16 1 C14 CONECT C4 4 C14 S11 H4 H5 CONECT S11 2 C4 C19 CONECT C19 3 S11 N13 N18 CONECT N13 2 C19 C10 CONECT N18 2 C19 N17 CONECT N17 3 N18 C10 H6 CONECT C10 3 N13 N17 C9 CONECT C9 3 C10 C5 C8 CONECT C5 3 C9 C6 H7 CONECT C6 3 C5 N12 H8 CONECT N12 2 C6 C7 CONECT C7 3 N12 C8 H9 CONECT C8 3 C9 C7 H10 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H6 1 N17 END HET PTV 30 HETNAM PTV 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2- HETNAM 2 PTV thiophenyl)ethanone FORMUL PTV C13 H10 N4 O1 S2 RESIDUE PTW 22 CONECT N1 3 C16 C17 C19 CONECT P1 3 C16 C18 C20 CONECT N2 3 C19 C20 C21 CONECT N3 3 C17 C18 C21 CONECT C16 4 N1 P1 H16 H16A CONECT C17 4 N1 N3 H17 H17A CONECT C18 4 P1 N3 H18 H18A CONECT C19 4 N1 N2 H19 H19A CONECT C20 4 P1 N2 H20 H20A CONECT C21 4 N2 N3 H21 H21A CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET PTW 22 HETSYN PTW 1,3,5-Triaza-7-phosphaadamantane HETNAM PTW 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane FORMUL PTW C6 H12 N3 P1 RESIDUE PTX 29 CONECT P8 4 O81 O82 C7 O1 CONECT O81 2 P8 H81 CONECT O82 2 P8 H82 CONECT C7 4 P8 N10 H71 H72 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H11 H12 CONECT N19 2 C14 C17 CONECT O1 1 P8 xxCONECT H81 1 O81 xxCONECT H82 1 O82 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H11 1 N18 CONECT H12 1 N18 END HET PTX 29 HETNAM PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETH HETNAM 2 PTX ANOYL]AMINO}METHYLPHOSPHONIC ACID FORMUL PTX C7 H11 N4 O5 P1 S1 RESIDUE PTY 130 CONECT C1 4 O4 C6 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C2 O11 HC31 HC32 CONECT O4 2 C1 C30 CONECT C5 4 C6 O14 HC51 HC52 CONECT C6 4 C1 C5 O7 HC6 CONECT O7 2 C6 C8 CONECT C8 3 O7 O10 C11 CONECT O10 1 C8 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 O4 C31 O30 CONECT C31 4 C30 C32 H311 H312 CONECT O30 1 C30 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C3 P1 CONECT O12 2 P1 H12O CONECT O13 1 P1 CONECT O14 2 C5 P1 CONECT N1 3 C2 HN11 HN12 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 xxCONECT H12O 1 O12 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PTY 130 HETNAM PTY PHOSPHATIDYLETHANOLAMINE FORMUL PTY C40 H80 N1 O8 P1 RESIDUE PU 68 CONECT P 4 OP1 OP2 OP3 N CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 P CA HN1 CONECT CA 4 N C CB HA CONECT C 3 CA O N3' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ CM CONECT CM 4 OC HM1 HM2 HM3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C C3' HN'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN1 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN'3 1 N3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 C2 END HET PU 68 HETNAM PU PUROMYCIN-N-AMINOPHOSPHONIC ACID FORMUL PU C22 H30 N7 O8 P1 RESIDUE PU0 48 CONECT C19 4 O20 H191 H192 H193 CONECT C5 3 C6 C4 H5 CONECT O20 2 C19 C6 CONECT C6 3 C5 O20 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F1 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT F1 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU0 48 HETNAM PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YL HETNAM 2 PU0 AMINE FORMUL PU0 C18 H22 F1 N5 O2 RESIDUE PU1 51 CONECT CL 1 C13 CONECT C13 3 CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 H201 H202 H203 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 H181 H182 H183 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 H6C1 H6C2 CONECT C5 3 C6 N3 N4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 N5 N2 CONECT N5 3 C3 H5N1 H5N2 CONECT C1 3 C2 N1 N4 CONECT N1 2 C1 C4 CONECT C4 3 N1 N2 F CONECT N2 2 C3 C4 CONECT N4 3 C5 C1 C7 CONECT C7 4 N4 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT F 1 C4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 END HET PU1 51 HETNAM PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4- HETNAM 2 PU1 YLNYL-9H-PURIN-6-YLAMINE FORMUL PU1 C20 H21 Cl1 F1 N5 O3 RESIDUE PU2 36 CONECT C18 4 O2 H181 H182 H183 CONECT N2 2 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F1 CONECT C9 4 C10 C6 H9C1 H9C2 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 3 C11 C10 H1 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 C2 O2 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT F1 1 C14 CONECT O1 2 C4 C7 CONECT O2 2 C18 C1 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU2 36 HETNAM PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE FORMUL PU2 C14 H14 F1 N5 O2 RESIDUE PU3 52 CONECT C19 4 O3 H191 H192 H193 CONECT O3 2 C19 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU3 52 HETNAM PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU3 C19 H25 N5 O3 RESIDUE PU4 44 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU4 44 HETNAM PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU4 C17 H21 N5 O1 RESIDUE PU5 44 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT C9 4 C10 C6 H9C1 H9C2 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 C2 H1 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU5 44 HETNAM PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU5 C17 H21 N5 O1 RESIDUE PU6 43 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 C3 H2 CONECT O3 2 C5 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 H7C1 H7C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET PU6 43 HETNAM PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- FORMUL PU6 C17 H19 N5 O2 RESIDUE PU7 48 CONECT C19 4 O20 H191 H192 H193 CONECT C5 3 C6 C4 H5 CONECT O20 2 C19 C6 CONECT C6 3 C5 O20 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU7 48 HETNAM PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE FORMUL PU7 C18 H23 N5 O2 RESIDUE PU8 52 CONECT C19 4 O3 H191 H192 H193 CONECT O3 2 C19 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C1 CL CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT CL 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU8 52 HETNAM PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6 HETNAM 2 PU8 -YLAMINE FORMUL PU8 C19 H24 Cl1 N5 O3 RESIDUE PU9 51 CONECT CL 1 C13 CONECT C13 3 CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 H201 H202 H203 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 H181 H182 H183 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 H6C1 H6C2 CONECT C5 3 C6 N3 N4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 N5 N2 CONECT N5 3 C3 H5N1 H5N2 CONECT C1 3 C2 N1 N4 CONECT N1 2 C1 C4 CONECT C4 3 N1 N2 H4 CONECT N2 2 C3 C4 CONECT N4 3 C5 C1 C7 CONECT C7 4 N4 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H4 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 END HET PU9 51 HETNAM PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H- HETNAM 2 PU9 PURIN-6-YLAMINE FORMUL PU9 C20 H22 Cl1 N5 O3 RESIDUE PUA 77 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT PB 4 O1B O2B O3A O3 CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O1G O2G O3G O3' CONECT O1G 2 PG H1G CONECT O2G 2 PG H2G CONECT O3G 1 PG CONECT N9A 3 C4A C8A C1' CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9A O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 PG C3' CONECT O5 2 C5 PD CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1U H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 2 PD HD1 CONECT O2D 2 PD HD2 CONECT O3D 1 PD CONECT N1U 3 C1 C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U xxCONECT H1A 1 O1A xxCONECT H1B 1 O1B xxCONECT H1G 1 O1G xxCONECT H2G 1 O2G CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 xxCONECT HD1 1 O1D xxCONECT HD2 1 O2D CONECT H6U 1 C6U CONECT H3U 1 N3U CONECT H5U 1 C5U END HET PUA 77 HETSYN PUA U-PI-A-PI HETNAM PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE] HETNAM 2 PUA -3'-PHOSPHATE] FORMUL PUA C19 H27 N7 O20 P4 RESIDUE PUB 85 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 2 C1C C4C CONECT C1C 3 NC C2C CHB CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC HOC2 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CBD 4 CAD HBD1 HBD2 HBD3 CONECT OD 1 C4D CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 4 NA C3A CHA H4A1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT OA 1 C1A CONECT CHA 4 C4A C1B HHA1 HHA2 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C1C C4B HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB HOB2 CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HOC2 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HNA 1 NA CONECT H4A1 1 C4A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HNB 1 NB CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB2 1 O2B END HET PUB 85 HETNAM PUB PHYCOUROBILIN FORMUL PUB C33 H42 N4 O6 RESIDUE PUC 59 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H12 H22 CONECT O2 2 C1 H1O2 CONECT C3 4 C2 C4 H13 H23 CONECT O3 2 C15 H2O3 CONECT C4 4 C3 C5 H14 H24 CONECT C5 3 C4 C6 H15 CONECT O5 2 C11 C21 CONECT C6 3 C5 C7 H16 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 C12 H18 CONECT C9 4 C8 C10 C21 H19 CONECT C10 4 C9 C11 H110 H210 CONECT C11 4 O5 C10 C12 H111 CONECT C12 4 C8 C11 C13 H112 CONECT C13 3 C12 C14 H113 CONECT C14 3 C13 C15 H114 CONECT C15 4 O3 C14 C16 H115 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C16 C18 H117 H217 CONECT C18 4 C17 C19 H118 H218 CONECT C19 4 C18 C20 H119 H219 CONECT C20 4 C19 H120 H220 H320 CONECT C21 4 O5 C9 H121 H221 CONECT H1O2 1 O2 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H110 1 C10 CONECT H210 1 C10 CONECT H111 1 C11 CONECT H112 1 C12 CONECT H113 1 C13 CONECT H114 1 C14 CONECT H115 1 C15 CONECT H2O3 1 O3 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 END HET PUC 59 HETSYN PUC 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-d HETSYN 2 PUC ienoic Acid HETNAM PUC (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl HETNAM 2 PUC ]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid FORMUL PUC C21 H34 O4 RESIDUE PUG 35 CONECT O1 1 C2 CONECT C2 3 O1 N3 N1 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O2 C9 CONECT O2 1 C4 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C4 C8 N5 CONECT N5 3 C9 C6 H5 CONECT N7 3 C8 C6 C10 CONECT C6 3 N5 N7 O4 CONECT O4 1 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H5 1 N5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET PUG 35 HETNAM PUG 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) FORMUL PUG C10 H14 N4 O7 RESIDUE PUK 44 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT N2 3 C2 C10 H12 CONECT C10 4 N2 C C12 H13 CONECT C 3 C10 O OXT CONECT O 1 C CONECT C12 4 C10 C13 H14 H15 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H16 CONECT C15 3 C13 C17 H17 CONECT C16 3 C14 C18 H18 CONECT C17 3 C15 C18 H19 CONECT C18 3 C16 C17 H20 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 N2 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT HXT 1 OXT CONECT H2 1 N END HET PUK 44 HETNAM PUK N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine FORMUL PUK C18 H22 N2 O2 RESIDUE PUL 126 CONECT C12 3 C13 C11 O12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C11 3 C12 C10 C43 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C42 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 O5 H5 CONECT C4 3 C5 C41 C3 CONECT O12 1 C12 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C1 CONECT C43 4 C11 H431 H432 H433 CONECT C42 4 C7 H421 H422 H423 CONECT C41 4 C4 H411 H412 H413 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 O21 C2 O1 CONECT O1 1 C1 CONECT O5 2 C5 HB CONECT O13 2 C13 HA CONECT C22 4 C21 C23 C44 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 C45 H24 CONECT C25 3 C24 C26 O25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C44 4 C22 H441 H442 H443 CONECT O23 2 C23 HD CONECT O25 1 C25 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 HE CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C35 CONECT C35 4 O33 O35 C36 H35 CONECT C45 4 C24 H451 H452 H453 CONECT O35 2 C35 C39 CONECT C39 4 O35 C38 C40 H39 CONECT C38 4 C39 C37 O38 H38 CONECT C37 4 C38 C36 O37 H37 CONECT C36 4 C35 C37 O36 H36 CONECT C46 4 O36 H461 H462 H463 CONECT O36 2 C36 C46 CONECT O37 2 C37 HF CONECT O38 2 C38 C47 CONECT C47 4 O38 H471 H472 H473 CONECT C40 4 C39 H401 H402 H403 CONECT C34 4 C33 H341 H342 H343 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H21 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H3 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HB 1 O5 CONECT HA 1 O13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HD 1 O23 CONECT H32 1 C32 CONECT HE 1 O32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HF 1 O37 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PUL 126 HETSYN PUL PULVOMYCIN HETNAM PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,1 HETNAM 2 PUL 4E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,2 HETNAM 3 PUL 2-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2 HETNAM 4 PUL ,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1- HETNAM 5 PUL YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE FORMUL PUL C47 H66 O13 RESIDUE PUR 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PUR 31 HETNAM PUR PURINE RIBOSIDE FORMUL PUR C10 H13 N4 O4 1+ RESIDUE PUT 18 CONECT N2 3 C4 HN21 HN22 CONECT C4 4 N2 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PUT 18 HETSYN PUT PUTRESCINE HETNAM PUT 1,4-DIAMINOBUTANE FORMUL PUT C4 H12 N2 RESIDUE PUW 28 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P C1P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 NE CONECT O1 1 C1 CONECT NE 3 C1 CD HE CONECT CD 4 NE CG HD1C HD2C CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB N HA1C HA2C CONECT N 3 CA HN1 HN2 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HE 1 NE CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HN1 1 N CONECT HN2 1 N END HET PUW 28 HETNAM PUW N-(PHOSPHONOACETYL)-PUTRESCINE FORMUL PUW C6 H15 N2 O4 P1 RESIDUE PUX 43 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 C3 H2 CONECT O3 2 C5 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 H7C1 H7C2 CONECT F 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET PUX 43 HETNAM PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURI HETNAM 2 PUX N-6-YLAMINE FORMUL PUX C17 H18 F1 N5 O2 RESIDUE PUY 63 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OM CONECT O 1 C CONECT OM 2 CZ CMZ CONECT CMZ 4 OM HMZ1 HMZ2 HMZ3 CONECT C 3 CA O N3' CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C C3' H3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMZ1 1 CMZ CONECT HMZ2 1 CMZ CONECT HMZ3 1 CMZ CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 N3' END HET PUY 63 HETNAM PUY PUROMYCIN FORMUL PUY C22 H29 N7 O5 RESIDUE PUZ 47 CONECT C19 2 C18 H19 CONECT C18 2 C19 C17 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C11 3 C12 C13 N1 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT N3 2 C13 C14 CONECT C14 3 N4 N3 F1 CONECT F1 1 C14 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 H7C1 H7C2 H7C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 H6 CONECT O5 2 C5 C8 CONECT C8 4 O5 H8C1 H8C2 H8C3 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET PUZ 47 HETNAM PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLA HETNAM 2 PUZ MINE FORMUL PUZ C19 H20 F1 N5 O2 RESIDUE PV4 33 CONECT O17 2 C6 H17 CONECT C6 3 O17 C5 C1 CONECT C5 3 C6 O7 C4 CONECT O7 2 C5 C8 CONECT C8 3 O7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C14 CONECT C1 3 C6 C2 H1 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H17 1 O17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PV4 33 HETNAM PV4 2-phenoxy-5-propyl-phenol FORMUL PV4 C15 H16 O2 RESIDUE PVA 21 CONECT C1 4 C2 N P H1 CONECT C2 4 C1 C3 CM H2 CONECT C3 4 C2 H31 H32 H33 CONECT CM 4 C2 HM1 HM2 HM3 CONECT N 3 C1 HN1 HN2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N CONECT HN2 1 N xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PVA 21 HETNAM PVA 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID FORMUL PVA C4 H12 N1 O3 P1 RESIDUE PVB 55 CONECT N1 2 C2 C6 CONECT C9 4 N9 C11 C10 H9 CONECT N9 3 C9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT C6 3 N1 C5 N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N6 3 C6 C1A H6 CONECT C1A 3 N6 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A CX CONECT C5A 3 C4A CL1 C6A CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT CX 3 C4A OX1 OX2 CONECT OX1 2 CX HX1 CONECT OX2 1 CX CONECT N2 3 C2 C12 H2 CONECT C12 4 N2 C13 C15 H12 CONECT C13 4 C12 C16 C14 H13 CONECT C16 4 C13 H161 H162 H163 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 O1 H151 H152 CONECT O1 2 C15 H1 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6 1 N6 CONECT H2A 1 C2A CONECT H6A 1 C6A CONECT H3A 1 C3A CONECT HX1 1 OX1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H1 1 O1 END HET PVB 55 HETSYN PVB 2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL] HETSYN 2 PVB AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC AC HETSYN 3 PVB ID HETNAM PVB PURVALANOL B FORMUL PVB C20 H25 Cl1 N6 O3 RESIDUE PVC 70 CONECT CP1 3 OP CP2 O6 CONECT OP 1 CP1 CONECT CP2 4 CP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 CP8 HP71 HP72 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 CPA HP91 HP92 CONECT CPA 4 CP9 CPB HPA1 HPA2 CONECT CPB 4 CPA CPC HPB1 HPB2 CONECT CPC 4 CPB CPD HPC1 HPC2 CONECT CPD 4 CPC CPE HPD1 HPD2 CONECT CC6 4 CC5 O6 HC61 HC62 CONECT CC5 4 CC6 CC4 O5 HC5 CONECT CC4 4 CC5 CC3 O4 HC4 CONECT CC3 3 CC4 CC2 O3 CONECT CC2 3 CC3 CC1 O2 CONECT CC1 3 CC2 OC1 OC2 CONECT O2 2 CC2 H2 CONECT O3 2 CC3 H3 CONECT O4 2 CC4 H4 CONECT O5 2 CC5 H5 CONECT O6 2 CP1 CC6 CONECT OC1 1 CC1 CONECT OC2 2 CC1 HC2 CONECT CPE 4 CPD CPF HPE1 HPE2 CONECT CPF 4 CPE CPG HPF1 HPF2 CONECT CPG 4 CPF HPG1 HPG2 HPG3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 CONECT HC2 1 OC2 CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPF1 1 CPF CONECT HPF2 1 CPF CONECT HPG1 1 CPG CONECT HPG2 1 CPG CONECT HPG3 1 CPG END HET PVC 70 HETNAM PVC (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-E HETNAM 2 PVC NOIC ACID FORMUL PVC C22 H40 O8 RESIDUE PVE 45 CONECT O23 1 C22 CONECT C22 3 O23 O24 C21 CONECT O24 2 C22 H24 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C18 H201 H202 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C3 H17 CONECT C3 3 N17 C4 C2 CONECT C4 3 C3 C10 H4 CONECT C10 3 C4 C5 C9 CONECT C5 3 C10 C6 H5 CONECT C6 3 C5 O25 C7 CONECT O25 2 C6 H25 CONECT C7 3 C6 O26 C8 CONECT O26 2 C7 H26 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 N1 CONECT N1 3 C9 C14 C2 CONECT C14 4 N1 C15 C13 H14 CONECT C15 3 C14 O16 OXT CONECT O16 1 C15 CONECT C2 3 C3 N1 N11 CONECT N11 3 C2 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C14 C12 H131 H132 CONECT OXT 2 C15 HOT CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 N17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HOT 1 OXT CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 END HET PVE 45 HETNAM PVE (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDR HETNAM 2 PVE OXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM FORMUL PVE C17 H18 N3 O7 1+ RESIDUE PVG 83 CONECT C32 4 C31 H1 H2 H3 CONECT C31 4 C32 C3 H4 H5 CONECT C3 3 C31 C2 C4 CONECT C2 3 C3 C21 C1 CONECT C21 4 C2 H8 H9 H10 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 H11 CONECT C4 4 C3 N1 C5 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 3 C5 N2 C7 CONECT N2 3 C6 C9 H15 CONECT C7 3 C6 C41 C8 CONECT C41 4 C7 H16 H17 H18 CONECT C8 3 C7 C51 C9 CONECT C51 4 C8 C52 H19 H20 CONECT C52 4 C51 C53 H21 H22 CONECT C53 3 C52 O55 O54 CONECT O55 2 C53 H23 CONECT O54 1 C53 CONECT C9 3 N2 C8 C10 CONECT C10 3 C9 C11 H24 CONECT C11 3 C10 N3 C12 CONECT N3 2 C11 C14 CONECT C12 3 C11 C61 C13 CONECT C61 4 C12 C62 H27 H28 CONECT C62 4 C61 C63 H29 H30 CONECT C63 3 C62 O65 O64 CONECT O65 1 C63 CONECT O64 2 C63 H31 CONECT C13 3 C12 C71 C14 CONECT C71 4 C13 H32 H33 H34 CONECT C14 3 N3 C13 C15 CONECT C15 3 C14 C16 H35 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C81 C18 CONECT C81 4 C17 H37 H38 H39 CONECT C18 3 C17 C91 C19 CONECT C91 4 C18 C92 H40 H41 CONECT C92 4 C91 H42 H43 H44 CONECT C19 3 C18 O19 N4 CONECT O19 1 C19 CONECT N4 3 C16 C19 H6 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C32 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 N1 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 N2 CONECT H16 1 C41 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C51 CONECT H20 1 C51 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 O55 CONECT H24 1 C10 CONECT H27 1 C61 CONECT H28 1 C61 CONECT H29 1 C62 CONECT H30 1 C62 CONECT H31 1 O64 CONECT H32 1 C71 CONECT H33 1 C71 CONECT H34 1 C71 CONECT H35 1 C15 CONECT H37 1 C81 CONECT H38 1 C81 CONECT H39 1 C81 CONECT H40 1 C91 CONECT H41 1 C91 CONECT H42 1 C92 CONECT H43 1 C92 CONECT H44 1 C92 CONECT H6 1 N4 END HET PVG 83 HETNAM PVG Phycoviolobilin, green light-absorbing form FORMUL PVG C33 H40 N4 O6 RESIDUE PVH 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OE CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OE 2 C CM CONECT CM 4 OE HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PVH 24 HETNAM PVH HISTIDINE-METHYL-ESTER FORMUL PVH C7 H12 N3 O2 1+ RESIDUE PVL 9 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 O3 H33 CONECT O3 1 C3 CONECT C1 4 C2 H11 H12 H13 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET PVL 9 HETNAM PVL PYRUVOYL GROUP FORMUL PVL C3 H4 O2 RESIDUE PVN 83 CONECT C31 4 C32 C3 H31 HXT CONECT C32 4 C31 H321 H322 H323 CONECT C3 3 C31 C2 C4 CONECT C2 3 C3 C21 C1 CONECT C21 4 C2 H211 H212 H213 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 HN1 CONECT C4 4 C3 N1 C5 HC4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C41 C8 CONECT C41 4 C7 H411 H412 H413 CONECT N2 3 C6 C9 HN2 CONECT C9 3 N2 C8 C10 CONECT C8 3 C7 C9 C51 CONECT C51 4 C8 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O54 O55 CONECT O54 2 C53 H54 CONECT O55 1 C53 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C61 C13 CONECT C61 4 C12 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 H65 CONECT N3 2 C11 C14 CONECT C14 3 N3 C13 C15 CONECT C13 3 C12 C14 C71 CONECT C71 4 C13 H711 H712 H713 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C81 C18 CONECT C81 4 C17 H811 H812 H813 CONECT N4 3 C16 C19 HN4 CONECT C19 3 N4 O19 C18 CONECT O19 1 C19 CONECT C18 3 C17 C19 C91 CONECT C91 4 C18 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HC4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H101 1 C10 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H54 1 O54 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H65 1 O65 CONECT H151 1 C15 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT HN4 1 N4 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H31 1 C31 CONECT H323 1 C32 CONECT HXT 1 C31 END HET PVN 83 HETSYN PVN Phycoviolobilin, bound form HETNAM PVN PHYCOVIOLOBILIN FORMUL PVN C33 H40 N4 O6 RESIDUE PVP 43 CONECT CL 1 C8 CONECT C8 3 CL C9 C7 CONECT C9 3 C8 C16 N3 CONECT C16 4 C9 H1 H2 H3 CONECT N3 2 C9 C6 CONECT C6 3 N3 C5 N2 CONECT C5 3 C6 N23 C4 CONECT N23 2 C5 C1 CONECT C1 3 N23 C2 H4 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C5 C3 H7 CONECT N2 2 C6 C7 CONECT C7 3 C8 N2 N4 CONECT N4 3 C7 C13 C10 CONECT C13 4 N4 C12 H8 H9 CONECT C12 4 C13 N5 H10 H11 CONECT N5 3 C12 C11 C14 CONECT C11 4 N5 C10 H13 H14 CONECT C10 4 N4 C11 H15 H16 CONECT C14 4 N5 C15 H17 H18 CONECT C15 4 C14 O1 H19 H20 CONECT O1 2 C15 H21 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 O1 END HET PVP 43 HETNAM PVP 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl] HETNAM 2 PVP piperazin-1-yl}ethanol FORMUL PVP C16 H20 Cl1 N5 O1 RESIDUE PVS 19 CONECT S 4 O1 O2 C7 C1 CONECT O1 1 S CONECT O2 1 S CONECT C7 3 S H7 C8 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT C8 3 C7 H8 H8A CONECT H8 1 C8 CONECT H8A 1 C8 END HET PVS 19 HETSYN PVS Phenyl Vinyl Sulphone HETNAM PVS (ethenylsulfonyl)benzene FORMUL PVS C8 H8 O2 S1 RESIDUE PVW 25 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31C H32C CONECT C4 4 C3 N5 HA1 HB2 CONECT N5 3 C4 C6 C11 CONECT C6 3 N5 C7 N15 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N5 N10 S12 CONECT S12 1 C11 CONECT N13 3 C7 C14 H13 CONECT C14 3 N13 N15 H14 CONECT N15 2 C6 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HA1 1 C4 CONECT HB2 1 C4 CONECT H13 1 N13 CONECT H10 1 N10 CONECT H14 1 C14 END HET PVW 25 HETNAM PVW 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN HETNAM 2 PVW -6-ONE FORMUL PVW C8 H10 N4 O2 S1 RESIDUE PVX 74 CONECT O 2 CM C4B CONECT P 4 O1P O3P O2P O5D CONECT C1 3 O1 C2A CB1 CONECT N1 2 C2 C6 CONECT O1 1 C1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C2A C3A H3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C1D H25 CONECT N7 3 C5 C8 C8A CONECT O7 2 C6A C8A CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C9 4 O9 C8A C9A H9 CONECT O9 2 C9 HO9 CONECT CM 4 O HM HMA HMB CONECT O10 2 C11 CA1 CONECT C11 3 O10 O11 CB1 CONECT O11 1 C11 CONECT C1D 4 N6 C2D O4D H1D CONECT O1P 2 P HO1P CONECT C2A 3 C1 C3 H2A CONECT C2D 4 C1D C3' H2D H2DA CONECT O3P 1 P CONECT C3' 4 C2D O3' C4D H3' CONECT O3' 2 C3' HO3' CONECT C3A 3 C3 C4A CB1 CONECT O2P 2 P HO2P CONECT C4A 3 C3A C4B CA1 CONECT C4B 3 O C4A C5B CONECT C4D 4 C3' O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5B 3 C4B C5M H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P C5D CONECT C5M 3 C5B O6A C9B CONECT C6A 4 O7 O6A C9A H6A CONECT O6A 2 C5M C6A CONECT C8A 4 N7 O7 C9 H8A CONECT C9A 4 C9 C6A C9B H9A CONECT C9B 3 C5M C9A CA1 CONECT CA1 3 O10 C4A C9B CONECT CB1 3 C1 C11 C3A CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H1D 1 C1D xxCONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4D 1 C4D CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H25 1 N6 xxCONECT HO2P 1 O2P END HET PVX 74 HETNAM PVX N-(2-amino-5-{formyl[(6aS,8R,9R,9aR)-9-hydroxy-4-methox HETNAM 2 PVX y-1,11-dioxo-1,6a,8,9,9a,11-hexahydrocyclopenta[c]furo[ HETNAM 3 PVX 3',2':4,5]furo[2,3-h]chromen-8-yl]amino}-6-oxo-1,6-dihy HETNAM 4 PVX dropyrimidin-4-yl)-2-deoxy-5-O-phosphono-beta-D-erythro HETNAM 5 PVX -pentofuranosylamine FORMUL PVX C27 H26 N5 O15 P1 RESIDUE PW1 29 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F C3 CONECT F 1 C4 CONECT C3 3 C4 C8 O12 CONECT C8 3 C3 C7 F2 CONECT C7 3 C6 C8 C2 CONECT C2 4 C7 N3 H21 H22 CONECT N3 4 C2 H31 H32 H33 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 O12 CONECT C10 3 C11 C9 H10 CONECT O12 2 C3 C11 CONECT C9 3 C10 C14 H9 CONECT F2 1 C8 CONECT C14 3 C13 C9 H14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 END HET PW1 29 HETNAM PW1 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium FORMUL PW1 C13 H12 F2 N1 O1 1+ RESIDUE PWZ 59 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C12 H12 CONECT C9 4 C8 C10 O5 H13 CONECT C10 4 C9 C11 H14 H15 CONECT O5 2 C9 C21 CONECT C21 4 O5 C11 H16 H17 CONECT C11 4 C10 C21 C12 H18 CONECT C12 4 C8 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 H21 CONECT C15 4 C14 O3 C16 H22 CONECT O3 2 C15 H23 CONECT C16 4 C15 C17 H24 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C17 C19 H28 H29 CONECT C19 4 C18 C20 H30 H31 CONECT C20 4 C19 H32 H33 H34 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 O3 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C20 CONECT H34 1 C20 END HET PWZ 59 HETNAM PWZ (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl HETNAM 2 PWZ ]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid FORMUL PWZ C21 H34 O4 RESIDUE PX1 36 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 2 C HA CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 N7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H9 CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT N7 3 C7 H7N1 H7N2 CONECT H 1 C CONECT HA 1 O CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H7N1 1 N7 CONECT H7N2 1 N7 END HET PX1 36 HETNAM PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL- HETNAM 2 PX1 3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE FORMUL PX1 C16 H13 N3 O4 RESIDUE PX2 88 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 H27 H28 H29 CONECT O7 2 C2 C16 CONECT C16 3 O7 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 H50 H51 H52 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C27 END HET PX2 88 HETNAM PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX2 C27 H52 O8 P1 1- RESIDUE PX3 64 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C21 CONECT C12 3 C15 C17 C22 CONECT C13 3 C6 C7 C24 CONECT C14 3 C4 C11 C26 CONECT C24 4 C13 N32 H241 H242 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 O37 CONECT C17 3 C12 C16 O38 CONECT C18 3 C9 C10 O39 CONECT C19 3 C20 H191 H192 CONECT C20 3 C19 C28 H20 CONECT C21 3 C11 N32 O35 CONECT C22 3 C12 O34 O36 CONECT C23 4 O37 O38 H231 H232 CONECT C25 4 O39 H251 H252 H253 CONECT C26 4 C14 N33 H261 H262 CONECT C27 4 C15 N33 H271 H272 CONECT C28 4 C20 N33 H281 H282 CONECT N32 3 C24 C21 H32 CONECT N33 3 C26 C27 C28 CONECT O34 2 C22 H34 CONECT O35 1 C21 CONECT O36 1 C22 CONECT O37 2 C16 C23 CONECT O38 2 C17 C23 CONECT O39 2 C18 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H32 1 N32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 O34 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PX3 64 HETNAM PX3 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl- HETNAM 2 PX3 prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic HETNAM 3 PX3 acid FORMUL PX3 C28 H28 N2 O6 RESIDUE PX4 119 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 C17 C19 H35 H36 CONECT C19 4 C18 C20 H37 H38 CONECT C20 4 C19 C21 H39 H40 CONECT C21 4 C20 C22 H41 H42 CONECT C22 4 C21 H43 H44 H45 CONECT O7 2 C7 C23 CONECT C23 3 O7 O8 C24 CONECT O8 1 C23 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 C29 H54 H55 CONECT C29 4 C28 C30 H56 H57 CONECT C30 4 C29 C31 H58 H59 CONECT C31 4 C30 C32 H60 H61 CONECT C32 4 C31 C33 H62 H63 CONECT C33 4 C32 C34 H64 H65 CONECT C34 4 C33 C35 H66 H67 CONECT C35 4 C34 C36 H68 H69 CONECT C36 4 C35 H70 H71 H72 xxCONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C20 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C21 CONECT H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C22 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C29 CONECT H58 1 C30 CONECT H59 1 C30 CONECT H60 1 C31 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C32 CONECT H64 1 C33 CONECT H65 1 C33 CONECT H66 1 C34 CONECT H67 1 C34 CONECT H68 1 C35 CONECT H69 1 C35 CONECT H70 1 C36 CONECT H71 1 C36 CONECT H72 1 C36 END HET PX4 119 HETNAM PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PX4 C36 H73 N1 O8 P1 1+ RESIDUE PX5 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 2 C4 C8 CONECT C8 3 S7 N9 C10 CONECT N9 2 C3 C8 CONECT C10 4 C8 C11 C15 O16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O16 2 C10 HO16 CONECT O17 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO16 1 O16 END HET PX5 26 HETSYN PX5 4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone HETNAM PX5 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1 HETNAM 2 PX5 -one FORMUL PX5 C13 H9 N1 O2 S1 RESIDUE PX6 112 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C18 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 H35 H36 H37 CONECT O7 2 C2 C20 CONECT C20 3 O7 O8 C21 CONECT O8 1 C20 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 C32 H58 H59 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 C32 C34 H62 H63 CONECT C34 4 C33 C35 H64 H65 CONECT C35 4 C34 H66 H67 H68 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C35 END HET PX6 112 HETNAM PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX6 C35 H68 O8 P1 1- RESIDUE PX8 124 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C18 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 C20 H35 H36 CONECT C20 4 C19 C21 H37 H38 CONECT C21 4 C20 H39 H40 H41 CONECT O7 2 C2 C22 CONECT C22 3 O7 O8 C23 CONECT O8 1 C22 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 C32 H58 H59 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 C32 C34 H62 H63 CONECT C34 4 C33 C35 H64 H65 CONECT C35 4 C34 C36 H66 H67 CONECT C36 4 C35 C37 H68 H69 CONECT C37 4 C36 C38 H70 H71 CONECT C38 4 C37 C39 H72 H73 CONECT C39 4 C38 H74 H75 H76 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C21 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C36 CONECT H69 1 C36 CONECT H70 1 C37 CONECT H71 1 C37 CONECT H72 1 C38 CONECT H73 1 C38 CONECT H74 1 C39 CONECT H75 1 C39 CONECT H76 1 C39 END HET PX8 124 HETNAM PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX8 C39 H76 O8 P1 1- RESIDUE PXA 33 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXA 33 HETSYN PXA (8-AZA)PHENOXAZINE HETNAM PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8- HETNAM 2 PXA AZA)PHENOXAZINE FORMUL PXA C15 H11 N3 O4 RESIDUE PXB 44 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C4 H2 H2A CONECT C4 3 C2 O6 N8 CONECT O6 1 C4 CONECT N8 3 C4 S12 HN8 CONECT S12 4 N8 O14 O16 C18 CONECT O14 1 S12 CONECT O16 1 S12 CONECT C18 3 S12 C20 C24 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C31 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C31 3 C22 C33 C35 CONECT C33 3 C31 O37 C55 CONECT C35 3 C31 N39 C42 CONECT O37 2 C33 N39 CONECT N39 2 C35 O37 CONECT C42 3 C35 C44 C48 CONECT C44 3 C42 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C42 C47 H48 CONECT C55 4 C33 H55 H55A H55B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN8 1 N8 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 END HET PXB 44 HETSYN PXB N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}p HETSYN 2 PXB ropanamide HETNAM PXB parecoxib FORMUL PXB C19 H18 N2 O4 S1 RESIDUE PXC 28 CONECT OAA 2 CAM HOAA CONECT OAB 1 CAN CONECT OAC 1 CAM CONECT OAD 2 CAN HOAD CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAE CAQ HAI CONECT CAJ 3 CAF CAR HAJ CONECT NAK 2 CAR CAS CONECT NAL 2 CAQ CAT CONECT CAM 3 OAA OAC CAO CONECT CAN 3 OAB OAD CAP CONECT CAO 3 CAG CAM CAS CONECT CAP 3 CAH CAN CAT CONECT CAQ 3 CAI NAL CAS CONECT CAR 3 CAJ NAK CAT CONECT CAS 3 NAK CAO CAQ CONECT CAT 3 NAL CAP CAR CONECT HOAA 1 OAA CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET PXC 28 HETNAM PXC phenazine-1,6-dicarboxylic acid FORMUL PXC C14 H8 N2 O4 RESIDUE PXE 26 CONECT OAA 2 NAB HOAA CONECT NAB 2 OAA CAC CONECT CAC 3 NAB CAD CAH CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAK CONECT CAF 3 CAE CAG OAI CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAC CAG CAJ CONECT OAI 1 CAF CONECT CAJ 4 CAH HAJ HAJA HAJB CONECT CAK 4 CAE CAL CAM HAK CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 4 CAK HAM HAMA HAMB CONECT HOAA 1 OAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAD 1 CAD CONECT HAG 1 CAG END HET PXE 26 HETSYN PXE (E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5- HETSYN 2 PXE dienone HETNAM PXE 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione HETNAM 2 PXE 1-oxime FORMUL PXE C10 H13 N1 O2 RESIDUE PXF 34 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 F8 C9 CONECT F8 1 C8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXF 34 HETSYN PXF 8-FLOURO-PHENOXAZINE HETNAM PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO HETNAM 2 PXF -3-OXOPHENOXAZINE FORMUL PXF C16 H11 F1 N2 O4 RESIDUE PXG 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C5 3 C6 C5A C4 CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 N9 H4A1 H4A2 CONECT C7 3 C8 O2 O8 CONECT C8 3 C7 C9 C13 CONECT O2 2 C7 HO2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O8 1 C7 CONECT N9 3 C4A C10 HN9 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN9 1 N9 END HET PXG 42 HETNAM PXG 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID FORMUL PXG C15 H17 N2 O7 P1 RESIDUE PXI 75 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O1 C24 H3 CONECT O1 2 C3 C4 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 4 C5 O3 C16 H7 CONECT O3 2 C7 C8 CONECT C8 4 O3 O4 C15 H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 N1 C15 H12 CONECT N1 3 C12 C13 C14 CONECT C13 4 N1 H131 H132 H133 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 C8 C12 O5 H15 CONECT O5 2 C15 HA CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 O6 C22 CONECT O6 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C3 C23 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT HA 1 O5 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PXI 75 HETNAM PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-P HETNAM 2 PXI YRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODOD HETNAM 3 PXI EC-9-ENE-2,8-DIONE FORMUL PXI C25 H43 N1 O6 RESIDUE PXK 29 CONECT S1 3 C2 C5 HS1 CONECT C2 3 S1 C3 C8 CONECT C3 3 C2 N4 N6 CONECT N4 2 C3 C5 CONECT C5 3 S1 N4 H5 CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HS1 1 S1 END HET PXK 29 HETNAM PXK 6-(4,4-dimethylpent-2-yn-1-yl)-1lambda~4~-pyrrolo[2,3-d HETNAM 2 PXK ][1,3]thiazole FORMUL PXK C12 H14 N2 S1 RESIDUE PXL 21 CONECT OP4 2 C5A HP4 CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT O3 2 C3 HO3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT HP4 1 OP4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A END HET PXL 21 HETSYN PXL PYRIDOXAL HETNAM PXL 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE FORMUL PXL C8 H9 N1 O3 RESIDUE PXM 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O5 H5A1 H5A2 CONECT O5 2 C5A HO5 CONECT C6 3 N1 C5 H6 CONECT C4A 4 C4 N4 H4A1 H4A2 CONECT N4 3 C4A HN41 HN42 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PXM 24 HETSYN PXM PYRIDOXAMINE HETNAM PXM 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL FORMUL PXM C8 H12 N2 O2 RESIDUE PXN 61 CONECT CAA 4 CAF HAA HAAA HAAB CONECT CAB 4 CAI HAB HABA HABB CONECT CAC 4 OAD CAM HAC HACA CONECT OAD 2 CAC CAE CONECT CAE 4 OAD CAF HAE HAEA CONECT CAF 4 CAA CAE OAG HAF CONECT OAG 2 CAF HOAG CONECT OAH 2 CAI HOAH CONECT CAI 4 CAB OAH CAJ HAI CONECT CAJ 4 CAI OAK HAJ HAJA CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL HALA CONECT CAM 4 CAC CAL CAN CAW CONECT CAN 4 CAM OAO HAN HANA CONECT OAO 2 CAN CAP CONECT CAP 4 OAO CAQ HAP HAPA CONECT CAQ 4 CAP OAR CAX HAQ CONECT OAR 2 CAQ HOAR CONECT OAS 2 CAT HOAS CONECT CAT 4 OAS CAU CAY HAT CONECT CAU 4 CAT OAV HAU HAUA CONECT OAV 2 CAU CAW CONECT CAW 4 CAM OAV HAW HAWA CONECT CAX 4 CAQ HAX HAXA HAXB CONECT CAY 4 CAT HAY HAYA HAYB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY END HET PXN 61 HETSYN PXN PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH) HETNAM PXN (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2- HETNAM 2 PXN hydroxypropyl]oxy}methyl)propoxy]propan-2-ol FORMUL PXN C17 H36 O8 RESIDUE PXO 12 CONECT C3 4 C2 H3 H3A H3B CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET PXO 12 HETSYN PXO (Z)-propionaldoxime HETNAM PXO (1Z)-propanal oxime FORMUL PXO C3 H7 N1 O1 RESIDUE PXP 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A H4A1 H4A2 CONECT O4A 2 C4A HOA4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOA4 1 O4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET PXP 28 HETNAM PXP PYRIDOXINE-5'-PHOSPHATE FORMUL PXP C8 H12 N1 O6 P1 RESIDUE PXS 107 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 O17 O39 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT O21 2 C19 C22 CONECT C22 3 O21 C23 O38 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT O38 1 C22 CONECT O39 1 C16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET PXS 107 HETNAM PXS (2S)-propane-1,2-diyl dihexadecanoate FORMUL PXS C35 H68 O4 RESIDUE PXT 129 CONECT C7 4 C8 O3 O2 C6 CONECT C11 4 C12 O4 C10 H11 CONECT O12 2 C36 HO12 CONECT C13 4 C14 C12 H131 H132 CONECT C18 4 C17 C43 C19 O8 CONECT C14 3 C13 C15 O6 CONECT C15 4 C14 O5 C16 H15 CONECT C17 4 C18 C16 H171 H172 CONECT O1 1 C1 CONECT O6 1 C14 CONECT O5 2 C15 C12 CONECT C12 4 C11 C13 O5 C42 CONECT C42 4 C12 H421 H422 H423 CONECT O4 2 C11 HO4 CONECT C10 4 C11 C9 O3 H10 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT O3 2 C7 C10 CONECT O2 2 C7 C3 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 O2 C4 C2 H3 CONECT C2 4 C3 C41 C1 H2 CONECT C41 4 C2 H411 H412 H413 CONECT C1 3 O1 C2 O10 CONECT C16 4 C15 C17 O7 H16 CONECT C43 4 C18 H431 H432 H433 CONECT C19 4 C18 C20 H191 H192 CONECT O8 2 C18 C21 CONECT C21 4 O8 O7 C20 C22 CONECT O7 2 C16 C21 CONECT C20 4 C19 C21 H201 H202 CONECT C22 4 C21 O9 C23 H22 CONECT O9 2 C22 C25 CONECT C25 4 O9 C44 C24 C26 CONECT C44 4 C25 H441 H442 H443 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C22 C24 H231 H232 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C45 C28 H27 CONECT C45 4 C27 H451 H452 H453 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C46 C30 CONECT C46 4 C29 H461 H462 H463 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 4 C31 O11 C33 H32 CONECT O11 2 C32 C35 CONECT C35 4 O11 C34 C36 H35 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C32 C34 O10 H33 CONECT O10 2 C1 C33 CONECT C36 4 O12 C35 O14 C37 CONECT O14 2 C36 C40 CONECT C40 4 O14 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 3 C39 C47 C37 CONECT C47 4 C38 H471 H472 H473 CONECT C37 3 C36 C38 O13 CONECT O13 2 C37 HO13 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H16 1 C16 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H28 1 C28 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT HO13 1 O13 END HET PXT 129 HETNAM PXT PECTENOTOXIN-2 FORMUL PXT C47 H68 O14 RESIDUE PXU 18 CONECT N 3 CA CD H1 CONECT CA 4 N OA CB C CONECT OA 2 CA H3 CONECT CB 4 CA CG H4 H5 CONECT CG 4 CB CD H6 H7 CONECT CD 4 N CG H8 H9 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H3 1 OA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CG CONECT H7 1 CG CONECT H8 1 CD CONECT H9 1 CD CONECT OXT 2 C H2 CONECT H2 1 OXT END HET PXU 18 HETNAM PXU 2-hydroxy-L-proline FORMUL PXU C5 H9 N1 O3 RESIDUE PXX 29 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAM 3 CAA OAB NAL CONECT OAB 1 CAM CONECT NAL 3 CAM CAN HNAL CONECT CAN 3 NAL CAP CAI CONECT CAP 3 CAN CAH CAR CONECT CAH 3 CAP CAD HAH CONECT CAD 3 CAH CAF HAD CONECT CAF 3 CAD NAK HAF CONECT NAK 2 CAF CAR CONECT CAR 3 CAP NAK CAQ CONECT CAQ 3 CAR NAJ CAO CONECT NAJ 2 CAQ CAE CONECT CAE 3 NAJ CAC HAE CONECT CAC 3 CAE CAG HAC CONECT CAG 3 CAC CAO HAG CONECT CAO 3 CAQ CAG CAI CONECT CAI 3 CAN CAO HAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAL 1 NAL CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI END HET PXX 29 HETNAM PXX N-1,10-phenanthrolin-5-ylacetamide FORMUL PXX C14 H11 N3 O1 RESIDUE PXY 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT C4' 4 C4 H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET PXY 18 HETNAM PXY PARA-XYLENE FORMUL PXY C8 H10 RESIDUE PXZ 34 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXZ 34 HETSYN PXZ PHENOXAZINE HETNAM PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZ HETNAM 2 PXZ IN-3-ONE FORMUL PXZ C16 H12 N2 O4 RESIDUE PY0 15 CONECT C3 4 C2 H31C H32C H33C CONECT C2 4 C3 O3 C1 H2 CONECT O3 2 C2 H3 CONECT C1 4 C2 O1 O2 N CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT N 3 C1 HN1 HN2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H1 1 O1 CONECT HN1 1 N CONECT HN2 1 N END HET PY0 15 HETNAM PY0 (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate FORMUL PY0 C3 H8 N1 O3 1- RESIDUE PY1 33 CONECT C1 3 C2 C5 C8 CONECT C2 3 C1 N3 C10 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 C1 N4 H5 CONECT C8 3 C1 C21 C25 CONECT C10 3 C2 N12 C16 CONECT N12 2 C10 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C21 3 C8 C22 C28 CONECT C22 3 C21 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C8 C24 H25 CONECT C28 3 C21 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C30 H31 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET PY1 33 HETNAM PY1 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE FORMUL PY1 C17 H12 N4 RESIDUE PY2 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C 4 C3 S H1 H2A CONECT S 2 C HS CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HS 1 S END HET PY2 15 HETNAM PY2 3-(MERCAPTOMETHYLENE)PYRIDINE FORMUL PY2 C6 H7 N1 S1 RESIDUE PY3 88 CONECT C3 3 C4 C2 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT C1 3 C2 N6 H1 CONECT C2 3 C3 C1 H2 CONECT N6 2 C5 C1 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 C9 O10 CONECT C9 3 C8 C11 C15 CONECT O10 1 C8 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C9 C14 H15 CONECT C16 3 C14 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 H181 H182 CONECT C19 4 C11 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 C22 O24 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C25 C29 CONECT O24 1 C21 CONECT C25 3 N23 C26 O48 CONECT C26 3 C25 N27 N31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 C35 C39 CONECT N31 3 C26 C32 H31 CONECT C32 4 N31 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 C32 H341 H342 H343 CONECT C35 3 C30 C36 H35 CONECT C36 3 C35 C37 N40 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C41 CONECT C39 3 C30 C38 H39 CONECT N40 3 C36 H401 H402 CONECT C41 3 C38 N42 O46 CONECT N42 3 C41 C43 H42 CONECT C43 4 N42 C44 C47 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT O46 1 C41 CONECT C47 4 C43 H471 H472 H473 CONECT O48 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET PY3 88 HETNAM PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-MET HETNAM 2 PY3 HYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-O HETNAM 3 PY3 XOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLB HETNAM 4 PY3 ENZAMIDE FORMUL PY3 C34 H40 N10 O4 RESIDUE PY4 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PY4 41 HETSYN PY4 VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID HETNAM PY4 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID FORMUL PY4 C12 H19 N2 O7 P1 RESIDUE PY5 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PY5 44 HETSYN PY5 VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID HETNAM PY5 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID FORMUL PY5 C13 H21 N2 O7 P1 RESIDUE PY6 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET PY6 47 HETSYN PY6 VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID HETNAM PY6 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID FORMUL PY6 C14 H23 N2 O7 P1 RESIDUE PY7 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO8 1 O8 END HET PY7 15 HETSYN PY7 4-PYRIDYLCARBINOL HETNAM PY7 PYRIDIN-4-YLMETHANOL FORMUL PY7 C6 H7 N1 O1 RESIDUE PY8 36 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N21 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N13 H101 H102 CONECT N13 3 C10 S14 H13 CONECT S14 4 N13 O14 O15 C15 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C15 3 S14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 N21 CONECT N21 3 C4 C19 H21 CONECT H2 1 C2 CONECT H21 1 N21 CONECT H7 1 N7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET PY8 36 HETSYN PY8 1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3) HETSYN 2 PY8 -BENZENACYLCLANONAPHANE-4,4-DIOXIDE HETNAM PY8 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3 HETNAM 2 PY8 ,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXID HETNAM 3 PY8 E FORMUL PY8 C13 H14 Br1 N5 O2 S1 RESIDUE PY9 41 CONECT N1 3 C7 C8 C11 CONECT C4 3 C5 C3 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 O1 CONECT C7 3 N1 C1 O3 CONECT C8 4 N1 C12 C9 H8 CONECT C10 4 C9 C11 H10 H10A CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C12 C18 CONECT C14 3 C13 C15 H14 CONECT C2 3 C3 C1 H2 CONECT C16 3 C15 C17 H16 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 C7 C2 CONECT C12 3 C8 C13 C17 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 N1 C10 H11 H11A CONECT C18 4 C17 H18 H18A H18B CONECT O3 1 C7 CONECT O2 2 C4 HO2 CONECT O1 2 C6 HO1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET PY9 41 HETNAM PY9 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}ben HETNAM 2 PY9 zene-1,3-diol FORMUL PY9 C18 H19 N1 O3 RESIDUE PYA 33 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C4B C1A CONECT C4B 3 C4A N5 C8A CONECT N5 2 C4B C6 CONECT C6 3 N5 C7 CB CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C4A C10 CONECT CB 4 C6 CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET PYA 33 HETNAM PYA 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE FORMUL PYA C15 H13 N3 O2 RESIDUE PYB 18 CONECT N 3 CA H HN2 CONECT CA 3 N CB1 CB CONECT CB1 3 CA CG1 HB1 CONECT CB 3 CA NG2 HB CONECT CG1 3 CB1 NG2 C CONECT NG2 3 CB CG1 CD CONECT CD 4 NG2 HD1 HD2 HD3 CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB1 1 CB1 CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PYB 18 HETNAM PYB 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID FORMUL PYB C6 H8 N2 O2 RESIDUE PYC 12 CONECT O7 1 C1 CONECT O8 1 C1 CONECT C1 3 O7 O8 C2 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N6 H61 CONECT N6 3 C2 C5 HN6 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C5 CONECT HN6 1 N6 END HET PYC 12 HETNAM PYC PYRROLE-2-CARBOXYLATE FORMUL PYC C5 H4 N1 O2 1- RESIDUE PYD 18 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' HC6' CONECT C7' 4 C5' HC71 HC72 HC73 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HC6' 1 C6' CONECT HC71 1 C7' CONECT HC72 1 C7' CONECT HC73 1 C7' END HET PYD 18 HETNAM PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE FORMUL PYD C6 H9 N3 RESIDUE PYE 16 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 END HET PYE 16 HETNAM PYE TETRAHYDROPYRAN FORMUL PYE C5 H10 O1 RESIDUE PYF 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET PYF 15 HETSYN PYF PYRIDIN-3-YLMETHANOL HETNAM PYF 3-PYRIDINYLCARBINOL FORMUL PYF C6 H7 N1 O1 RESIDUE PYG 15 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PYG 15 HETSYN PYG PYROGALLOL HETNAM PYG BENZENE-1,2,3-TRIOL FORMUL PYG C6 H6 O3 RESIDUE PYH 39 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAJ CAR HAP CONECT CAJ 4 CAP CAF HAJ1 HAJ2 CONECT CAF 3 CAJ NAL HAF CONECT NAL 2 CAF CAR CONECT CAR 4 CAP NAL CAO HAR CONECT CAO 3 CAR OAD NZ CONECT OAD 1 CAO CONECT NZ 3 CAO CE HZ CONECT CE 4 NZ CD HE1 HE2 CONECT CD 4 CE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H HN2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 NZ CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET PYH 39 HETSYN PYH PYRROLYSINE HETNAM PYH N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-2H-PYRROL-2-YL]CARB HETNAM 2 PYH ONYL}-L-LYSINE FORMUL PYH C12 H21 N3 O3 RESIDUE PYI 48 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 PA CONECT PA 4 OM7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET PYI 48 HETSYN PYI PYRITHIAMIN PYROPHOSPHATE HETNAM PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDRO HETNAM 2 PYI XY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIU HETNAM 3 PYI M FORMUL PYI C14 H21 N4 O7 P2 1+ RESIDUE PYL 18 CONECT CB 4 CX CG HCB1 HCB2 CONECT CX 4 CB HCX1 HCX2 HCX3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HCD1 CONECT CD2 3 CG CE2 HCD2 CONECT CE1 3 CD1 CZ HCE1 CONECT CE2 3 CD2 CZ HCE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCX3 1 CX CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HCE2 1 CE2 CONECT HCZ1 1 CZ END HET PYL 18 HETNAM PYL PHENYLETHANE FORMUL PYL C8 H10 RESIDUE PYM 11 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN12 HN11 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 H33 H32 H31 CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 END HET PYM 11 HETNAM PYM PYRUVAMIDE FORMUL PYM C3 H5 N1 O2 RESIDUE PYN 67 CONECT C 3 C1 C2 C9 CONECT C1 3 C C12 N CONECT C2 3 C C3 H21 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 N13 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C9 3 C C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N1 CONECT C12 3 C1 C11 H121 CONECT N 2 C1 C4 CONECT N13 3 C6 C14 HN1 CONECT C14 3 N13 C15 O14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N22 H161 H162 CONECT O14 1 C14 CONECT N1 3 C11 C17 HN11 CONECT C17 3 N1 C18 O1 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N27 H191 H192 CONECT O1 1 C17 CONECT C21 4 N22 C24 H211 H212 CONECT N22 3 C16 C21 C23 CONECT C23 4 N22 C25 H231 H232 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT C26 4 N27 C29 H261 H262 CONECT N27 3 C19 C26 C28 CONECT C28 4 N27 C30 H281 H282 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C28 C29 H301 H302 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT HN1 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN11 1 N1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET PYN 67 HETNAM PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMIN HETNAM 2 PYN O)-ACRIDIN-3-YL]-PROPIONAMIDE FORMUL PYN C27 H33 N5 O2 RESIDUE PYO 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT C1' 4 O4' C2' N1 H1' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT C5 3 C6 C4 HC5 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 HC4 xxCONECT HOP3 1 OP3 xxCONECT HOP1 1 OP1 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET PYO 33 HETNAM PYO 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE FORMUL PYO C9 H13 N2 O8 P1 RESIDUE PYP 47 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C10 C2' H1' CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C12 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C13 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C1' C1 C11 CONECT C11 3 C9 C10 C15 CONECT C12 3 C2 C3 C15 CONECT C13 3 C4 C5 C16 CONECT C14 3 C7 C8 C16 CONECT C15 3 C11 C12 C16 CONECT C16 3 C13 C14 C15 CONECT C2' 4 C1' C3' H2'2 H2'1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' xxCONECT HOP3 1 O3P END HET PYP 47 HETNAM PYP 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE FORMUL PYP C21 H19 O6 P1 RESIDUE PYQ 24 CONECT C1 3 C2 C14 H11 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C5 N8 CONECT C5 3 C3 C6 C13 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C3 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C2 C11 H121 H122 CONECT C13 3 C5 C14 H131 CONECT C14 3 C1 C13 H141 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET PYQ 24 HETSYN PYQ 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE HETNAM PYQ PYROQUILON FORMUL PYQ C11 H11 N1 O1 RESIDUE PYR 10 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 H31 H32 H33 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PYR 10 HETNAM PYR PYRUVIC ACID FORMUL PYR C3 H4 O3 RESIDUE PYS 12 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 S2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S2 2 C2 HS2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS2 1 S2 END HET PYS 12 HETNAM PYS 2-PYRIDINETHIOL FORMUL PYS C5 H5 N1 S1 RESIDUE PYT 12 CONECT N 3 CA HN1 HN2 CONECT CA 3 N CB C CONECT CB 3 CA HC1 HC2 CONECT C 3 CA NT O CONECT NT 3 C HT1 HT2 CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 CB CONECT HC2 1 CB CONECT HT1 1 NT CONECT HT2 1 NT END HET PYT 12 HETNAM PYT 2-AMINOPROP-2-ENAMIDE FORMUL PYT C3 H6 N2 O1 RESIDUE PYU 25 CONECT N1 3 C7 C8 C2 CONECT C4 3 C6 C1 O3 CONECT C5 3 C9 C3 H5 CONECT C6 3 C4 C9 H6 CONECT C7 3 N1 C10 H7 CONECT C8 3 N1 C11 H8 CONECT C10 3 C7 C11 H10 CONECT C11 3 C8 C10 H11 CONECT C1 3 C4 C3 C2 CONECT C9 3 C5 C6 O4 CONECT C3 3 C5 C1 O2 CONECT C2 3 N1 C1 O1 CONECT O1 1 C2 CONECT O4 2 C9 HO4 CONECT O2 2 C3 HO2 CONECT O3 2 C4 HO3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PYU 25 HETNAM PYU 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol FORMUL PYU C11 H9 N1 O4 RESIDUE PYV 35 CONECT S 4 N1 O1 O2 C4 CONECT BR 1 C1 CONECT C1 3 BR C2 C6 CONECT N1 3 S C11 HN1 CONECT O1 1 S CONECT C2 3 C1 C3 C10 CONECT N2 2 C12 C13 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 N2 C11 C16 CONECT C13 3 N2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET PYV 35 HETSYN PYV Pyrabactin HETNAM PYV 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide FORMUL PYV C16 H13 Br1 N2 O2 S1 RESIDUE PYW 71 CONECT CAO 3 CAK CBF HAO CONECT CAK 3 CAO CAM HAK CONECT CAM 3 CAK NAT HAM CONECT NAT 2 CAM CAQ CONECT CAQ 3 NAT CBF HAQ CONECT CBF 3 CAO CAQ CAS CONECT CAS 4 CBF CBL HAS1 HAS2 CONECT CBL 4 CAS NAV CBK HBL CONECT NAV 3 CBL C HAV CONECT C 3 NAV O CA CONECT O 1 C CONECT CBK 4 CBL OAJ CBJ HBK CONECT OAJ 2 CBK HAJ CONECT CBJ 4 CBK CAD CBD HBJ CONECT CAD 4 CBJ HAD1 HAD2 HAD3 CONECT CBD 3 CBJ OAH OAX CONECT OAH 1 CBD CONECT OAX 2 CBD CBE CONECT CBE 3 OAX CAZ CBA CONECT CAZ 3 CBE CAB CAR CONECT CAB 4 CAZ HAB1 HAB2 HAB3 CONECT CAR 4 CAZ CAA HAR1 HAR2 CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CBA 3 CBE OAE OG1 CONECT OAE 1 CBA CONECT OG1 2 CBA CB CONECT CB 4 OG1 CG2 CA HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CA 4 C CB N HA CONECT N 3 CA CBB H CONECT CBB 3 N OAF CBH CONECT OAF 1 CBB CONECT CBH 3 CBB NAU CBG CONECT NAU 2 CBH CAN CONECT CAN 3 NAU CAL HAN CONECT CAL 3 CAN CAP HAL CONECT CAP 3 CAL CBG HAP CONECT CBG 3 CBH CAP OAI CONECT OAI 2 CBG HAI CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBL 1 CBL CONECT HAV 1 NAV CONECT HBK 1 CBK CONECT HA 1 CA CONECT HAJ 1 OAJ CONECT HBJ 1 CBJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H 1 N CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAI 1 OAI END HET PYW 71 HETNAM PYW Pyridomycin FORMUL PYW C27 H32 N4 O8 RESIDUE PYX 36 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C1 HE2 HE3 CONECT C1 3 CE C2 C6 CONECT C2 3 C1 N3 HC2 CONECT C6 3 C1 C5 CM6 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 O5 CONECT CM6 4 C6 N6 HM61 HM62 CONECT C4 3 N3 C5 CM4 CONECT O5 2 C5 HO5 CONECT N6 3 CM6 HN61 HN62 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC2 1 C2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HO5 1 O5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET PYX 36 HETNAM PYX S-[S-THIOPYRIDOXAMINYL]CYSTEINE FORMUL PYX C11 H17 N3 O3 S2 RESIDUE PYY 34 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C1 C2' H1' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' xxCONECT HOP3 1 O3P END HET PYY 34 HETNAM PYY D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE FORMUL PYY C11 H15 O7 P1 RESIDUE PYZ 9 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 I4 C5 CONECT I4 1 C4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 END HET PYZ 9 HETNAM PYZ 4-IODOPYRAZOLE FORMUL PYZ C3 H3 I1 N2 RESIDUE PZ1 84 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H4C1 H4C2 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C24 C14 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT C34 4 C19 O3 H341 H342 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 C13 N1 H112 CONECT C13 3 C12 C14 H13 CONECT C14 3 O6 C9 C13 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1 H17 CONECT N1 3 C12 C17 C18 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C34 C18 H191 H192 CONECT O3 2 C34 H3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 O3 END HET PZ1 84 HETNAM PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL] HETNAM 2 PZ1 OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENY HETNAM 3 PZ1 L)PIPERAZIN-2-ONE FORMUL PZ1 C34 H41 N3 O6 RESIDUE PZ2 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 C1 N5 N8 CONECT C7 3 C1 N9 C27 CONECT N8 3 C6 N9 HN8 CONECT N9 2 C7 N8 CONECT C10 3 C11 C15 O25 CONECT C11 3 C10 C12 BR26 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C17 C21 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O25 CONECT C21 3 C16 C20 H21 CONECT C22 4 C16 H22 H22A H22B CONECT C23 2 C18 N24 CONECT N24 1 C23 CONECT O25 2 C10 C20 CONECT BR26 1 C11 CONECT C27 4 C7 C13 H27 H27A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 END HET PZ2 41 HETNAM PZ2 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)ph HETNAM 2 PZ2 enoxy]-5-methylbenzonitrile FORMUL PZ2 C20 H14 Br1 N5 O1 RESIDUE PZ3 93 CONECT CAA 4 OBI HAA HAAA HAAB CONECT CAB 4 NCA HAB HABA HABB CONECT OAC 1 CAG CONECT OAD 1 CBL CONECT OAE 1 SCB CONECT OAF 1 SCB CONECT CAG 3 OAC CBO HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAK HAI CONECT CAJ 3 CAH CAL HAJ CONECT CAK 3 CAI CBM HAK CONECT CAL 3 CAJ CBM HAL CONECT CAM 3 CAP CBN HAM CONECT CAN 3 CAQ CBN HAN CONECT CAO 3 CAW CBO HAO CONECT CAP 3 CAM CBQ HAP CONECT CAQ 3 CAN CBQ HAQ CONECT CAR 3 CAU CBP HAR CONECT CAS 3 CAV CBP HAS CONECT CAT 3 CAX CBR HAT CONECT CAU 3 CAR CBS HAU CONECT CAV 3 CAS CBS HAV CONECT CAW 3 CAO CBV HAW CONECT CAX 3 CAT CBW HAX CONECT CAY 3 NBG CBU HAY CONECT CAZ 3 NBG NCA HAZ CONECT CBA 3 CBR CBT HBA CONECT CBB 4 NBH CBM HBB HBBA CONECT CBC 4 CBN CBX HBC HBCA CONECT CBD 4 CBU NBY HBD HBDA CONECT CBE 4 CBT NBZ HBE HBEA CONECT CBF 4 CBX NBY HBF HBFA CONECT NBG 2 CAY CAZ CONECT NBH 3 CBB CBL HNBH CONECT OBI 2 CAA CBP CONECT OBJ 2 CBL CBQ CONECT OBK 2 CBO CBV CONECT CBL 3 OAD NBH OBJ CONECT CBM 3 CAK CAL CBB CONECT CBN 3 CAM CAN CBC CONECT CBO 3 CAG CAO OBK CONECT CBP 3 CAR CAS OBI CONECT CBQ 3 CAP CAQ OBJ CONECT CBR 3 CAT CBA CBV CONECT CBS 3 CAU CAV SCB CONECT CBT 3 CBA CBE CBW CONECT CBU 3 CAY CBD NCA CONECT CBV 3 CAW OBK CBR CONECT CBW 3 CAX CBT NBY CONECT CBX 4 CBC CBF NBZ HBX CONECT NBY 3 CBD CBF CBW CONECT NBZ 3 CBE CBX SCB CONECT NCA 3 CAB CAZ CBU CONECT SCB 4 OAE OAF CBS NBZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HNBH 1 NBH CONECT HBX 1 CBX END HET PZ3 93 HETNAM PZ3 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sul HETNAM 2 PZ3 fonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-te HETNAM 3 PZ3 trahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzyl HETNAM 4 PZ3 carbamate FORMUL PZ3 C41 H39 N5 O7 S1 RESIDUE PZA 14 CONECT C 3 N1 O C4 CONECT N1 3 C H1 H2 CONECT O 1 C CONECT C1 3 C2 N3 H3 CONECT C2 3 C1 N2 H5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H4 CONECT C4 3 C C3 N3 CONECT N3 2 C1 C4 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H5 1 C2 CONECT H4 1 C3 END HET PZA 14 HETNAM PZA PYRAZINE-2-CARBOXAMIDE FORMUL PZA C5 H5 N3 O1 RESIDUE PZB 32 CONECT CAF 3 CAD CAQ H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAQ H5 CONECT CAQ 3 CAF CAG OAN CONECT OAN 2 CAQ CAR CONECT CAR 3 OAN CAJ CAT CONECT CAJ 3 CAR NAM H6 CONECT NAM 3 CAJ NAL H7 CONECT NAL 2 NAM CAT CONECT CAT 3 CAR NAL CAS CONECT CAS 3 CAT CAI CAP CONECT CAI 3 CAS CAH H8 CONECT CAH 3 CAI CAO H9 CONECT CAO 3 CAH OAA CAK CONECT OAA 2 CAO H10 CONECT CAK 3 CAO CAP H11 CONECT CAP 3 CAS CAK OAB CONECT OAB 2 CAP H12 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 NAM CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 OAA CONECT H11 1 CAK CONECT H12 1 OAB END HET PZB 32 HETNAM PZB 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol FORMUL PZB C15 H12 N2 O3 RESIDUE PZD 51 CONECT C1A 3 C2A C6A O3A CONECT C2A 3 C1A C3A O2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A C7A CONECT C5A 3 C4A C6A N2A CONECT C6A 3 C1A C5A H6A CONECT C7A 3 C4A N1A O1A CONECT N1A 3 C7A C8A C10 CONECT C8A 4 N1A C12 C9A H8A CONECT C10 3 N1A C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 4 C8A C11 H12 H12A CONECT O1A 1 C7A CONECT C13 3 C14 C18 C19 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C13 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT O2A 2 C2A C23 CONECT C23 4 O2A H23 H23A H23B CONECT O3A 2 C1A C24 CONECT C24 4 O3A H24 H24A H24B CONECT C9A 4 C8A N2A H9A H9AA CONECT N2A 3 C5A C9A HN2A CONECT H8A 1 C8A CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT H16 1 C16 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9A 1 C9A CONECT HN2A 1 N2A CONECT H9AA 1 C9A END HET PZD 51 HETNAM PZD (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetr HETNAM 2 PZD ahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one FORMUL PZD C24 H22 N2 O3 RESIDUE PZE 16 CONECT N7 3 C8 C12 HN7 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 N7 C11 H12 H12A CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET PZE 16 HETNAM PZE piperazine FORMUL PZE C4 H10 N2 RESIDUE PZF 47 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 O18 CONECT C6 3 C1 C5 H6 CONECT C13 4 C21 C17 C14 H13 CONECT C21 3 C13 C26 C22 CONECT C8 3 N7 N9 H8 CONECT C16 4 C17 N15 H161 H162 CONECT C19 4 O18 H191 H192 H193 CONECT C26 3 C21 C25 H26 CONECT F29 1 C24 CONECT C24 3 F29 C23 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 F27 CONECT F27 1 C22 CONECT C25 3 C26 C24 F28 CONECT F28 1 C25 CONECT C17 4 C13 C16 N20 H17 CONECT N20 3 C17 H201 H202 CONECT N15 3 C16 C14 C12 CONECT C14 4 C13 N15 H141 H142 CONECT C12 3 N15 N7 C11 CONECT N7 2 C8 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N9 C1 CONECT N9 2 C8 C10 CONECT C1 3 C6 C10 C2 CONECT C5 3 C4 C6 H5 CONECT O18 2 C4 C19 CONECT C2 3 N3 C1 H2 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H2 1 C2 END HET PZF 47 HETNAM PZF (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-( HETNAM 2 PZF 2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE FORMUL PZF C20 H18 F3 N5 O1 RESIDUE PZI 20 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 N05 H04 H04A CONECT N05 3 C04 C06 C09 CONECT C06 4 N05 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 N05 C08 O10 CONECT O10 1 C09 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H06A 1 C06 CONECT H07A 1 C07 END HET PZI 20 HETNAM PZI 2-(2-oxopyrrolidin-1-yl)acetamide FORMUL PZI C6 H10 N2 O2 RESIDUE PZL 38 CONECT N19 1 C16 CONECT C16 2 N19 C13 CONECT C13 3 C16 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 CL15 C10 CONECT CL15 1 C11 CONECT C10 3 C11 C9 H10 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 O8 CONECT O8 2 C9 C3 CONECT C3 3 O8 C4 C2 CONECT C4 3 C3 BR17 C1 CONECT BR17 1 C4 CONECT C2 3 C3 F5 C6 CONECT F5 1 C2 CONECT C6 3 C2 C7 C18 CONECT C7 3 C6 C1 H7 CONECT C1 3 C4 C7 H1 CONECT C18 4 C6 C26 H18 H18A CONECT C26 3 C18 N27 C25 CONECT N27 2 C26 N28 CONECT N28 3 N27 C24 HN28 CONECT C24 3 N28 N20 C25 CONECT N20 2 C24 N21 CONECT C25 3 C26 C24 C23 CONECT C23 3 C25 C22 H23 CONECT C22 3 C23 N21 H22 CONECT N21 2 N20 C22 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN28 1 N28 CONECT H23 1 C23 CONECT H22 1 C22 END HET PZL 38 HETNAM PZL 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-yl HETNAM 2 PZL methyl)phenoxy]-5-chlorobenzonitrile FORMUL PZL C19 H10 Br1 Cl1 F1 N5 O1 RESIDUE PZM 21 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 O1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 END HET PZM 21 HETSYN PZM P-METHOXYBENZYLAMINE HETNAM PZM 1-(4-METHOXYPHENYL)METHANAMINE FORMUL PZM C8 H11 N1 O1 RESIDUE PZN 85 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 C7 C8 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 C9 H81 H82 CONECT C9 3 C8 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 N2 C11 H10 CONECT N2 3 C10 C13 HN2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 1 C12 CONECT C13 3 N2 C14 O4 CONECT C14 4 C13 C15 N3 H14 CONECT O4 1 C13 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT N3 3 C14 C24 C17 CONECT C18 3 N4 C17 N5 CONECT N4 2 C18 C19 CONECT C19 3 N4 C24 C20 CONECT C24 3 N3 C19 H24 CONECT C17 3 N3 C18 O5 CONECT O5 1 C17 CONECT C20 4 C19 C23 C21 C22 CONECT C23 4 C20 H231 H232 H233 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT N5 3 C18 C25 HN5 CONECT C25 4 N5 C26 H251 H252 CONECT C26 3 C25 C27 N6 CONECT C27 3 C26 N7 C28 CONECT N7 2 C27 O6 CONECT O6 2 N7 N6 CONECT N6 2 C26 O6 CONECT C28 4 C27 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN5 1 N5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET PZN 85 HETNAM PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMI HETNAM 2 PZN NO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHY HETNAM 3 PZN L-AMINO)-4-OXO-PENTANOIC ACID ANION FORMUL PZN C28 H44 N7 O6 1- RESIDUE PZO 9 CONECT C5 3 C4 N1 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C4 N2 HC3 CONECT N2 3 C3 N1 HN2 CONECT N1 2 C5 N2 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 CONECT HN2 1 N2 END HET PZO 9 HETNAM PZO PYRAZOLE FORMUL PZO C3 H4 N2 RESIDUE PZP 27 CONECT P 4 O1P O2P O3P O4P CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H2AB CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C4A 3 C4 N4A H4A CONECT N4A 2 C4A HN4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT HO3 1 O3 CONECT H6 1 C6 xxCONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A xxCONECT HO2P 1 O2P CONECT H4A 1 C4A CONECT HN4A 1 N4A CONECT H5A 1 C5A CONECT H5AA 1 C5A END HET PZP 27 HETSYN PZP pyridoximine-5'-phosphate HETNAM PZP [5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl HETNAM 2 PZP dihydrogen phosphate FORMUL PZP C8 H11 N2 O5 P1 RESIDUE PZQ 47 CONECT C1 3 C4 N1 O1 CONECT C2 4 C3 C13 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C1 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C13 H61 H62 CONECT C7 3 C8 C19 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C10 C12 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT C11 3 C12 C17 C18 CONECT C12 3 C8 C9 C11 CONECT C13 4 C2 C6 H131 H132 CONECT C14 3 C15 N2 O2 CONECT C15 4 C14 N1 H151 H152 CONECT C16 4 C17 N1 H161 H162 CONECT C17 4 C11 C16 N2 H17 CONECT C18 3 C11 C19 H18 CONECT C19 3 C7 C18 H19 CONECT N1 3 C1 C15 C16 CONECT N2 3 C10 C14 C17 CONECT O1 1 C1 CONECT O2 1 C14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET PZQ 47 HETNAM PZQ PRAZIQUANTEL FORMUL PZQ C19 H24 N2 O2 RESIDUE PZR 14 CONECT C1 3 C2 N2 H1 CONECT N1 3 N2 C6 HN1 CONECT C2 3 C1 C3 C6 CONECT N2 2 C1 N1 CONECT C3 3 C2 N3 H3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C2 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET PZR 14 HETNAM PZR 1H-pyrazolo[4,3-c]pyridine FORMUL PZR C6 H5 N3 RESIDUE PZU 22 CONECT C1 4 C2 O5 H1 O1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO1 1 O1 END HET PZU 22 HETNAM PZU 3,6-dideoxy-alpha-D-ribo-hexopyranose FORMUL PZU C6 H12 O4 RESIDUE PZX 27 CONECT C7 4 C16 H1 H2 H3 CONECT C16 3 C7 C6 N8 CONECT C6 3 C16 C9 H4 CONECT N8 3 C16 N12 H5 CONECT N12 2 N8 C9 CONECT C9 3 C6 N12 C10 CONECT C10 3 C9 O14 O13 CONECT O14 1 C10 CONECT O13 2 C10 C5 CONECT C5 4 O13 C11 H6 H7 CONECT C11 3 C5 C3 C4 CONECT C3 3 C11 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 N15 H10 CONECT N15 2 C1 C4 CONECT C4 3 C11 N15 H11 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 N8 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C4 END HET PZX 27 HETNAM PZX pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate FORMUL PZX C11 H11 N3 O2 RESIDUE PZZ 37 CONECT C2 3 C3 N1 H2 CONECT C3 3 C2 C8 C10 CONECT N1 3 C2 C9 HN1 CONECT C4 3 C5 C8 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C9 C14 CONECT C8 3 C3 C4 C9 CONECT C9 3 N1 C7 C8 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 4 N11 H131 H132 H133 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO17 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO17 1 O17 END HET PZZ 37 HETNAM PZZ 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL FORMUL PZZ C14 H20 N2 O1 RESIDUE Q00 47 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H25 CONECT C2 4 C1 C10 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 H14 CONECT C11 4 N2 C C13 H15 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C13 4 C11 C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H25 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT HXT 1 OXT CONECT H2 1 N END HET Q00 47 HETNAM Q00 N-[(3S)-3-amino-4-phenylbutyl]-L-phenylalanine FORMUL Q00 C19 H24 N2 O2 RESIDUE Q05 51 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C22 3 C23 C21 H3 CONECT C21 3 C22 C26 C20 CONECT C26 3 C25 C21 H4 CONECT C20 4 C21 C19 H5 H6 CONECT C19 4 C20 N18 H7 H8 CONECT N18 3 C19 C17 H9 CONECT C17 4 N18 C15 H11 H12 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H13 CONECT C13 3 C14 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 O09 CONECT O09 2 C11 C08 CONECT C08 4 O09 C06 H17 H18 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H19 H20 CONECT C03 3 C02 C04 H21 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H22 CONECT C07 4 C04 H23 H24 H25 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C22 CONECT H4 1 C26 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C16 CONECT H17 1 C08 CONECT H18 1 C08 CONECT H19 1 N02 CONECT H20 1 N02 CONECT H21 1 C03 CONECT H22 1 C05 CONECT H23 1 C07 CONECT H24 1 C07 CONECT H25 1 C07 END HET Q05 51 HETNAM Q05 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]m HETNAM 2 Q05 ethyl}-4-methylpyridin-2-amine FORMUL Q05 C22 H24 F1 N3 O1 RESIDUE Q10 42 CONECT N14 3 C13 H1 H2 CONECT C13 4 N14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 O10 H8 H9 CONECT O10 2 C11 C25 CONECT C25 3 O10 C24 C26 CONECT C24 3 C25 C23 H10 CONECT C23 3 C24 C22 H11 CONECT C22 3 C23 C21 H12 CONECT C26 3 C25 C21 H13 CONECT C21 3 C22 C26 O09 CONECT O09 2 C21 C08 CONECT C08 4 O09 C06 H14 H15 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H16 H17 CONECT C03 3 C02 C04 H18 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H19 CONECT C07 4 C04 H20 H21 H22 CONECT H1 1 N14 CONECT H2 1 N14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C26 CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 N02 CONECT H17 1 N02 CONECT H18 1 C03 CONECT H19 1 C05 CONECT H20 1 C07 CONECT H21 1 C07 CONECT H22 1 C07 END HET Q10 42 HETNAM Q10 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2 HETNAM 2 Q10 -amine FORMUL Q10 C16 H21 N3 O2 RESIDUE Q11 34 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 3 C8 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET Q11 34 HETNAM Q11 7-(2-methoxyphenyl)quinazoline-2,4-diamine FORMUL Q11 C15 H14 N4 O1 RESIDUE Q12 41 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 O20 CONECT C19 3 C14 C18 H19 CONECT O20 2 C18 C21 CONECT C21 4 O20 H21 H21A H21B CONECT O22 2 C17 C23 CONECT C23 4 O22 H23 H23A H23B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET Q12 41 HETNAM Q12 7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine FORMUL Q12 C17 H18 N4 O2 RESIDUE Q13 52 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C16 CONECT C16 4 C26 O15 H8 H9 CONECT O15 2 C16 C13 CONECT C13 4 O15 C14 C11 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C11 4 C13 N12 C10 H14 CONECT N12 3 C11 H15 H16 CONECT C10 4 C11 O09 H18 H19 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H25 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C11 CONECT H15 1 N12 CONECT H16 1 N12 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET Q13 52 HETNAM Q13 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediy HETNAM 2 Q13 l)}bis(4-methylpyridin-2-amine) FORMUL Q13 C18 H27 N5 O2 RESIDUE Q14 52 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 O29 H8 H9 CONECT O29 2 C28 C12 CONECT C12 4 O29 C13 C11 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 H13 H14 CONECT C11 4 C12 C10 H16 H17 CONECT C10 4 C11 O09 H18 H19 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C05 3 C06 C04 H25 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 N14 CONECT H14 1 N14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET Q14 52 HETNAM Q14 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)meth HETNAM 2 Q14 oxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine FORMUL Q14 C18 H27 N5 O2 RESIDUE Q15 49 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT N01 2 C02 C06 CONECT C06 3 N01 C05 C08 CONECT C05 3 C04 C06 H7 CONECT C08 4 C06 O09 H8 H9 CONECT O09 2 C08 C11 CONECT C11 3 O09 C16 C12 CONECT C16 3 C11 C15 H10 CONECT C15 3 C16 C14 O28 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C11 C13 H13 CONECT O28 2 C15 C27 CONECT C27 4 O28 C24 H14 H15 CONECT C24 4 C27 C23 C25 H16 CONECT C23 4 C24 C22 H17 H18 CONECT C22 4 C23 N21 H19 H20 CONECT N21 3 C22 C26 H21 CONECT C26 4 N21 C25 H23 H24 CONECT C25 4 C24 C26 H25 H26 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C16 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 N21 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C25 CONECT H26 1 C25 END HET Q15 49 HETNAM Q15 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}py HETNAM 2 Q15 ridin-2-amine FORMUL Q15 C19 H25 N3 O2 RESIDUE Q17 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 3 C5 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 N18 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 N13 C14 CONECT N13 2 C8 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT N18 3 C10 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 HN22 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET Q17 40 HETNAM Q17 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol FORMUL Q17 C17 H18 N4 O1 RESIDUE Q18 53 CONECT C1 4 C2 C7 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C1 C6 H7 H7A CONECT C8 4 N4 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 O15 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O29 CONECT O15 2 C10 C16 CONECT C16 3 O15 C17 C18 CONECT C17 3 C11 C16 O28 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 C27 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C19 N22 H23 CONECT C24 3 C20 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C21 C26 H27 CONECT O28 1 C17 CONECT O29 2 C14 HO29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO29 1 O29 END HET Q18 53 HETNAM Q18 (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylme HETNAM 2 Q18 thylidene)-1-benzofuran-3(2H)-one FORMUL Q18 C24 H24 N2 O3 RESIDUE Q19 38 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 C13 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C9 H13 H13A H13B CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 H22 H22A H22B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET Q19 38 HETNAM Q19 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethano HETNAM 2 Q19 ne FORMUL Q19 C17 H16 N4 O1 RESIDUE Q1A 53 CONECT N1 2 C07 O1 CONECT C10 3 C09 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C12 C16 C1 CONECT C17 3 C16 C18 H3 CONECT C20 3 C19 N03 N04 CONECT C21 3 C22 N04 H4 CONECT C22 3 C21 C1 H5 CONECT C01 4 C02 H6 H7 H8 CONECT C02 4 C01 C03 C04 C05 CONECT C03 4 C02 H9 H10 H11 CONECT C04 4 C02 H12 H13 H14 CONECT C05 3 C02 C06 O1 CONECT C06 3 C05 C07 H15 CONECT C07 3 N1 C06 N01 CONECT N01 3 C07 C08 H16 CONECT C08 3 N01 O01 N02 CONECT O01 1 C08 CONECT N02 3 C08 C09 H17 CONECT C09 3 C10 N02 C14 CONECT C11 3 C10 C12 H18 CONECT C12 3 C13 C15 C11 CONECT C14 3 C13 C09 H19 CONECT C16 3 C15 C17 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C20 C18 C1 CONECT N03 3 C20 H22 H23 CONECT N04 2 C20 C21 CONECT C1 3 C15 C22 C19 CONECT O1 2 N1 C05 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C04 CONECT H15 1 C06 CONECT H16 1 N01 CONECT H17 1 N02 CONECT H18 1 C11 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 N03 CONECT H23 1 N03 END HET Q1A 53 HETNAM Q1A 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1 HETNAM 2 Q1A ,2-oxazol-3-yl)urea FORMUL Q1A C23 H23 N5 O2 RESIDUE Q20 42 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C14 C18 H19 CONECT O20 2 C15 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 3 C18 O24 H23 CONECT O24 1 C23 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 END HET Q20 42 HETNAM Q20 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzald HETNAM 2 Q20 ehyde FORMUL Q20 C18 H18 N4 O2 RESIDUE Q21 50 CONECT O2 1 C13 CONECT C13 3 O2 C14 N3 CONECT C14 4 C13 C15 O3 H1 CONECT C15 4 C14 H2 H3 H4 CONECT O3 2 C14 C16 CONECT C16 3 O3 C17 C21 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C19 H6 CONECT C19 3 C18 C20 H7 CONECT C21 3 C16 C46 C20 CONECT C46 3 C21 C45 H8 CONECT C45 3 C46 C44 H9 CONECT C44 3 C45 C43 H10 CONECT C43 3 C44 C20 H11 CONECT C20 3 C19 C21 C43 CONECT N3 3 C13 C10 H12 CONECT C10 3 N3 C11 C9 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 C7 H14 CONECT C7 3 C12 C8 O1 CONECT C8 3 C7 C9 N1 CONECT C9 3 C10 C8 H15 CONECT O1 2 C7 C1 CONECT C1 3 O1 N1 C2 CONECT N1 2 C8 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H16 CONECT C4 3 C3 N2 H17 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 H18 CONECT C6 3 C2 C5 H19 CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C46 CONECT H9 1 C45 CONECT H10 1 C44 CONECT H11 1 C43 CONECT H12 1 N3 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C9 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C6 END HET Q21 50 HETNAM Q21 (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-ben HETNAM 2 Q21 zoxazol-5-yl]propanamide FORMUL Q21 C25 H19 N3 O3 RESIDUE Q22 48 CONECT C7' 3 N8' C6' H7' CONECT N8' 2 C7' C8 CONECT C8 3 N8' N1' C4 CONECT N1' 2 C8 C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C4 CONECT N4' 3 C4' HN4' HN4A CONECT C4 3 C8 C4' N5' CONECT N5' 2 C4 C6' CONECT C6' 3 C7' N5' C9' CONECT C9' 4 C6' N'0 H9' H9'A CONECT N'0 3 C9' C'0 C7 CONECT C'0 4 N'0 C'1 C'5 H'0 CONECT C'1 3 C'0 C'2 H'1 CONECT C'2 3 C'1 C'3 H'2 CONECT C'3 4 C'2 C'4 H'3 H'3A CONECT C'4 3 C'3 C'5 H'4 CONECT C'5 3 C'0 C'4 C'6 CONECT C'6 3 C'5 C6 H19 CONECT C6 3 C'6 C'7 H6 CONECT C'7 3 C6 C'8 C7 CONECT C'8 3 C'7 C'9 H'8 CONECT C7 3 N'0 C'7 C9 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C'9 H11 CONECT C'9 3 C'8 C11 O1 CONECT O1 2 C'9 HO1 CONECT H7' 1 C7' CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H'0 1 C'0 CONECT H'1 1 C'1 CONECT H'2 1 C'2 CONECT H'3 1 C'3 CONECT H'3A 1 C'3 CONECT H'4 1 C'4 CONECT H6 1 C6 CONECT H'8 1 C'8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO1 1 O1 CONECT H19 1 C'6 END HET Q22 48 HETNAM Q22 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro HETNAM 2 Q22 -2H-dibenzo[b,f]azepin-8-ol FORMUL Q22 C21 H19 N7 O1 RESIDUE Q23 27 CONECT C1 4 S1 C4 H1 H1A CONECT O1 1 S1 CONECT S1 4 C1 O1 C2 O2 CONECT C2 3 S1 C3 H2 CONECT O2 1 S1 CONECT S2 4 O3 O4 C5 O5 CONECT C3 3 C2 C4 H3 CONECT O3 2 S2 C4 CONECT C4 4 C1 C3 O3 H4 CONECT O4 1 S2 CONECT C5 3 S2 C6 C10 CONECT O5 1 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 END HET Q23 27 HETNAM Q23 (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfon HETNAM 2 Q23 ate FORMUL Q23 C10 H10 O5 S2 RESIDUE Q24 20 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 END HET Q24 20 HETNAM Q24 quinazoline-2,4-diamine FORMUL Q24 C8 H8 N4 RESIDUE Q26 55 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 3 C8 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C15 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 N28 CONECT C27 3 C22 C26 H27 CONECT N28 3 C26 S29 HN28 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 H32 H32A H32B CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET Q26 55 HETNAM Q26 N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3- HETNAM 2 Q26 yl]methanesulfonamide FORMUL Q26 C23 H23 N5 O3 S1 RESIDUE Q27 46 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 C13 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C9 H13 H13A H13B CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 O24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 2 C15 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET Q27 46 HETNAM Q27 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-dia HETNAM 2 Q27 mine FORMUL Q27 C21 H20 N4 O1 RESIDUE Q2Y 63 CONECT O36 2 C6 H36 CONECT C6 3 O36 O35 C7 CONECT O35 1 C6 CONECT C7 4 C6 C27 H71 H72 CONECT C27 4 C7 C18 N5 H27 CONECT C18 3 C27 O32 C1 CONECT O32 1 C18 CONECT N5 3 C27 C10 HN5 CONECT C10 3 N5 O33 C9 CONECT O33 1 C10 CONECT C9 4 C10 C12 H91 H92 CONECT C12 3 C9 C21 S37 CONECT C21 3 C12 C23 H21 CONECT C23 3 C21 C14 H23 CONECT C14 3 C23 S37 C17 CONECT S37 2 C12 C14 CONECT C17 4 C14 N3 H171 H172 CONECT N3 3 C17 C19 HN3 CONECT C19 3 N3 O34 C20 CONECT O34 1 C19 CONECT C20 3 C19 C22 C26 CONECT C22 3 C20 C11 H22 CONECT C11 3 C22 C24 H11 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C11 C25 N2 CONECT N2 3 C24 C13 HN2 CONECT C13 3 N2 C29 N1 CONECT C29 3 C13 N4 H29 CONECT N4 2 C29 C31 CONECT C31 3 N4 C30 C8 CONECT C30 3 C31 C15 H30 CONECT C8 3 C31 N1 C16 CONECT N1 2 C13 C8 CONECT C16 3 C8 C28 H16 CONECT C28 3 C16 C15 H28 CONECT C15 3 C30 C28 H15 CONECT C1 4 C18 H11A H12 H13 CONECT H36 1 O36 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H27 1 C27 CONECT HN5 1 N5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H15 1 C15 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET Q2Y 63 HETNAM Q2Y 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]- HETNAM 2 Q2Y METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID FORMUL Q2Y C27 H25 N5 O5 S1 RESIDUE Q3C 20 CONECT O13 1 C11 CONECT C11 3 O13 O12 C7 CONECT O12 2 C11 H1 CONECT C7 3 C11 C3 C9 CONECT C3 3 C7 C1 H2 CONECT C9 3 C7 N5 H3 CONECT N5 2 C9 C2 CONECT C2 3 N5 C6 C1 CONECT C6 3 C2 C10 H4 CONECT C10 3 C6 C8 H5 CONECT C8 3 C10 C4 H6 CONECT C4 3 C8 C1 H7 CONECT C1 3 C3 C2 C4 CONECT H1 1 O12 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C8 CONECT H7 1 C4 END HET Q3C 20 HETNAM Q3C quinoline-3-carboxylic acid FORMUL Q3C C10 H7 N1 O2 RESIDUE Q4A 74 CONECT C2 3 NAN N1 N3 CONECT C5 3 C4 CAF C6 CONECT C4 3 C5 N3 CAC CONECT CAO 4 CAP NAN HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAU CAS CONECT CAU 4 NAR HAU HAUA HAUB CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAS NAN HAT HATA CONECT NAN 3 C2 CAO CAT CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT CAC 3 C4 CAD HAC CONECT CAD 3 CAC OAL CAE CONECT OAL 2 CAD CBI CONECT CBI 4 OAL HBI HBIA HBIB CONECT CAE 3 CAD OAK CAF CONECT OAK 2 CAE CBJ CONECT CBJ 4 OAK HBJ HBJA HBJB CONECT CAF 3 C5 CAE HAF CONECT C6 3 C5 N1 NAM CONECT NAM 3 C6 CAV HNAM CONECT CAV 4 NAM CBA CAW HAV CONECT CBA 4 CAV CAZ HBA HBAA CONECT CAZ 4 CBA NAY HAZ HAZA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAZ CAX CBB CONECT CBB 4 NAY CBC HBB HBBA CONECT CBC 3 CBB CBD CBH CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBC CBG HBH CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAC 1 CAC CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBJB 1 CBJ CONECT HAF 1 CAF CONECT HNAM 1 NAM CONECT HAV 1 CAV CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH END HET Q4A 74 HETNAM Q4A N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1, HETNAM 2 Q4A 4-diazepan-1-yl)quinazolin-4-amine FORMUL Q4A C28 H38 N6 O2 RESIDUE Q4I 161 CONECT CCM 3 CBW OAE OAN CONECT CBW 4 CCM OCK H1 H2 CONECT OCK 2 CBW CDH CONECT CDH 3 OCK CBL CDL CONECT CBL 3 CDH CCY H3 CONECT CCY 3 CBL CCN NBY CONECT CCN 3 CCY OAF OAO CONECT OAF 1 CCN CONECT OAO 2 CCN H4 CONECT NBY 2 CCY CDO CONECT CDO 3 NBY CDL CDE CONECT CDL 3 CDH CDO CBH CONECT CBH 3 CDL CAU H5 CONECT CAU 3 CBH CBB H6 CONECT CBB 3 CAU CDE H7 CONECT CDE 3 CDO CBB NCH CONECT NCH 3 CDE CCR H8 CONECT CCR 3 NCH OAJ CDA CONECT OAJ 1 CCR CONECT CDA 3 CCR CBM NCB CONECT CBM 3 CDA CDG H9 CONECT CDG 3 CBM OCJ CDK CONECT OCJ 2 CDG CBT CONECT NCB 2 CDA CDQ CONECT CDQ 3 NCB CDK CDF CONECT CDK 3 CDG CDQ CBG CONECT CBG 3 CDK CAT H10 CONECT CAT 3 CBG CBC H11 CONECT CBC 3 CAT CDF H12 CONECT CDF 3 CDQ CBC NCF CONECT NCF 3 CDF CCQ H13 CONECT CCQ 3 NCF OAI CCZ CONECT OAI 1 CCQ CONECT CCZ 3 CCQ CBK NBZ CONECT CBK 3 CCZ CCV H14 CONECT CCV 3 CBK OAP CDJ CONECT OAP 2 CCV H15 CONECT NBZ 2 CCZ CDN CONECT CDN 3 NBZ CDJ CDD CONECT CDJ 3 CCV CDN CBF CONECT CBF 3 CDJ CAR H16 CONECT CAR 3 CBF CBA H17 CONECT CBA 3 CAR CDD H18 CONECT CDD 3 CDN CBA NCG CONECT NCG 3 CDD CCS H19 CONECT CCS 3 NCG OAK CDB CONECT OAK 1 CCS CONECT CDB 3 CCS CBN NCA CONECT CBN 3 CDB CDI H20 CONECT CDI 3 CBN OCL CDM CONECT OCL 2 CDI CBX CONECT CBX 4 OCL CDR H21 H22 CONECT CDR 4 CBX CAA CAB H23 CONECT CAA 4 CDR H24 H25 H26 CONECT CAB 4 CDR H27 H28 H29 CONECT NCA 2 CDB CDP CONECT CDP 3 NCA CDM CDC CONECT CDM 3 CDI CDP CBI CONECT CBI 3 CDM CAS H30 CONECT CAS 3 CBI CAZ H31 CONECT CAZ 3 CAS CDC H32 CONECT CDC 3 CDP CAZ NCE CONECT NCE 3 CDC CCO H33 CONECT CCO 3 NCE OAG NCC CONECT OAG 1 CCO CONECT NCC 3 CCO CBS H34 CONECT CBS 4 NCC CBQ H35 H36 CONECT CBQ 4 CBS CBR H37 H38 CONECT CBR 4 CBQ CBU H39 H40 CONECT CBU 4 CBR OCI H41 H42 CONECT OCI 2 CBU CCU CONECT CCU 3 OCI CBJ CAW CONECT CBJ 3 CCU CCT H43 CONECT CAW 3 CCU CAQ H44 CONECT CAQ 3 CAW CAV H45 CONECT CAV 3 CAQ CCT H46 CONECT CCT 3 CBJ CAV CBV CONECT CBV 4 CCT NCD H47 H48 CONECT NCD 3 CBV CCP H49 CONECT CCP 3 NCD OAH CCW CONECT OAH 1 CCP CONECT CCW 3 CCP CAX CAY CONECT CAX 3 CCW CBD H50 CONECT CBD 3 CAX CCX H51 CONECT CCX 3 CBD SDS CBE CONECT SDS 4 CCX OAL OAM NAD CONECT OAL 1 SDS CONECT OAM 1 SDS CONECT NAD 3 SDS H52 H53 CONECT CBE 3 CCX CAY H54 CONECT CAY 3 CCW CBE H55 CONECT OAE 2 CCM H56 CONECT OAN 1 CCM CONECT CBT 4 OCJ CBP H57 H58 CONECT CBP 4 CBT CBO H59 H60 CONECT CBO 4 CBP NAC H61 H62 CONECT NAC 3 CBO H63 H64 CONECT H1 1 CBW CONECT H2 1 CBW CONECT H3 1 CBL CONECT H4 1 OAO CONECT H5 1 CBH CONECT H6 1 CAU CONECT H7 1 CBB CONECT H8 1 NCH CONECT H9 1 CBM CONECT H10 1 CBG CONECT H11 1 CAT CONECT H12 1 CBC CONECT H13 1 NCF CONECT H14 1 CBK CONECT H15 1 OAP CONECT H16 1 CBF CONECT H17 1 CAR CONECT H18 1 CBA CONECT H19 1 NCG CONECT H20 1 CBN CONECT H21 1 CBX CONECT H22 1 CBX CONECT H23 1 CDR CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 CAB CONECT H28 1 CAB CONECT H29 1 CAB CONECT H30 1 CBI CONECT H31 1 CAS CONECT H32 1 CAZ CONECT H33 1 NCE CONECT H34 1 NCC CONECT H35 1 CBS CONECT H36 1 CBS CONECT H37 1 CBQ CONECT H38 1 CBQ CONECT H39 1 CBR CONECT H40 1 CBR CONECT H41 1 CBU CONECT H42 1 CBU CONECT H43 1 CBJ CONECT H44 1 CAW CONECT H45 1 CAQ CONECT H46 1 CAV CONECT H47 1 CBV CONECT H48 1 CBV CONECT H49 1 NCD CONECT H50 1 CAX CONECT H51 1 CBD CONECT H52 1 NAD CONECT H53 1 NAD CONECT H54 1 CBE CONECT H55 1 CAY CONECT H56 1 OAE CONECT H57 1 CBT CONECT H58 1 CBT CONECT H59 1 CBP CONECT H60 1 CBP CONECT H61 1 CBO CONECT H62 1 CBO CONECT H63 1 NAC CONECT H64 1 NAC END HET Q4I 161 HETNAM Q4I 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methyl HETNAM 2 Q4I propoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}p HETNAM 3 Q4I henoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}ami HETNAM 4 Q4I no)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl} HETNAM 5 Q4I amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid FORMUL Q4I C68 H64 N12 O16 S1 RESIDUE Q4Q 43 CONECT S 4 N1 O1 O2 C4 CONECT N1 3 S C11 H1 CONECT O1 1 S CONECT C2 3 C3 C10 H2 CONECT N2 3 C12 C13 C17 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 4 S C3 H41C H42C CONECT C6 4 C17 H61C H62C H63C CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C08 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C08 4 C9 H081 H082 H083 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C17 4 N2 C6 H171 H172 CONECT H1 1 N1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H7 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H8 1 C8 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET Q4Q 43 HETNAM Q4Q N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulf HETNAM 2 Q4Q onamide FORMUL Q4Q C14 H24 N2 O2 S1 RESIDUE Q50 97 CONECT O49 1 C48 CONECT C48 3 O49 N50 C40 CONECT N50 3 C48 H501 H502 CONECT C40 4 C48 C41 N39 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT N39 3 C40 C37 H39 CONECT C37 3 N39 O38 C31 CONECT O38 1 C37 CONECT C31 4 C37 C32 N30 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 H361 H362 CONECT N30 3 C31 C28 H30 CONECT C28 3 N30 O29 C20 CONECT O29 1 C28 CONECT C20 4 C28 C21 C19 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C19 4 C20 C17 H191 H192 CONECT C17 3 C19 O18 C9 CONECT O18 1 C17 CONECT C9 4 C17 N8 C10 H9 CONECT N8 3 C9 C6 HN8 CONECT C6 3 N8 O7 O5 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 C4 C3 C2 CONECT C4 4 C1 H41 H42 H43A CONECT C3 4 C1 H31A H32 H33 CONECT C2 4 C1 H21 H22 H23A CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H501 1 N50 CONECT H502 1 N50 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H39 1 N39 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H30 1 N30 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43A 1 C4 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23A 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET Q50 97 HETNAM Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-E HETNAM 2 Q50 THYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENT HETNAM 3 Q50 YL}-CARBAMIC ACID TERT-BUTYL ESTER FORMUL Q50 C38 H47 N5 O7 RESIDUE Q6T 18 CONECT OAA 2 C10 HAA CONECT C10 3 OAA OAB CAD CONECT OAB 1 C10 CONECT CAD 3 C10 CAK CAC CONECT CAK 3 CAD CAL OAG CONECT CAL 3 CAK OAH CAE CONECT OAH 2 CAL CAF CONECT CAF 4 OAH OAG HAF1 HAF2 CONECT OAG 2 CAK CAF CONECT CAE 3 CAL CAJ HAE CONECT CAJ 3 CAE CAC HAJ CONECT CAC 3 CAD CAJ HAC CONECT HAA 1 OAA CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF1 1 CAF CONECT HAF2 1 CAF END HET Q6T 18 HETNAM Q6T 1,3-benzodioxole-4-carboxylic acid FORMUL Q6T C8 H6 O4 RESIDUE Q6W 69 CONECT C 3 C1 C6 C7 CONECT N 2 C1 C9 CONECT O 1 C6 CONECT C1 3 C N C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C13 CONECT C6 3 C O C5 CONECT C7 3 C C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 N C8 H9 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C5 C12 H13 CONECT C14 3 C8 C20 C23 CONECT C15 4 C12 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C30 HN18 CONECT O19 1 C17 CONECT C20 3 C14 N21 H20 CONECT N21 3 C20 N22 C24 CONECT N22 2 N21 C23 CONECT C23 3 C14 N22 H23 CONECT C24 4 N21 C25 C29 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 C24 C28 H29 H29A CONECT C30 4 N18 C31 H30 H30A CONECT C31 3 C30 N32 C36 CONECT N32 2 C31 C33 CONECT C33 3 N32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET Q6W 69 HETNAM Q6W 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz HETNAM 2 Q6W o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet HETNAM 3 Q6W hyl)propanamide FORMUL Q6W C31 H30 N6 O2 RESIDUE Q72 103 CONECT C2 4 C4 C3 C1 H2 CONECT C4 4 C2 H41A H42 H43 CONECT C3 3 C2 C9 C5 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C8 S16 C6 CONECT S16 4 C7 N19 O18 O17 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C30 C27 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 H321 H322 CONECT N31 2 C30 HN31 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C21 3 C20 N33 O22 CONECT N33 3 C21 C38 C34 CONECT C38 4 N33 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 H461 H462 CONECT C45 4 C46 N44 H451 H452 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 H491 H492 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 H431 H432 CONECT C42 4 C41 C43 H421 H422 CONECT O40 1 C39 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 N33 C35 H341 H342 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 H11 H12 H13A CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 N32 CONECT H322 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H491 1 N49 CONECT H492 1 N49 CONECT HN48 1 N48 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET Q72 103 HETNAM Q72 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP HETNAM 2 Q72 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP HETNAM 3 Q72 ERIDINE-1-CARBOXIMIDAMIDE FORMUL Q72 C36 H54 N8 O4 S1 RESIDUE Q74 36 CONECT F1 1 C2 CONECT C2 3 F1 C3 C5 CONECT C3 3 C2 F4 C9 CONECT F4 1 C3 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 F7 C8 CONECT F7 1 C6 CONECT C8 3 C6 C9 S11 CONECT C9 3 C3 C8 N10 CONECT N10 2 C9 C12 CONECT S11 2 C8 C12 CONECT C12 3 N10 S11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C26 H16 CONECT C17 3 C14 N18 H17 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 HO21 CONECT O22 1 C20 CONECT C23 3 C15 N18 N24 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO21 1 O21 CONECT H25 1 C25 CONECT H26 1 C26 END HET Q74 36 HETNAM Q74 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-p HETNAM 2 Q74 yrrolo[2,3-b]pyridin-1-yl)acetic acid FORMUL Q74 C17 H10 F3 N3 O2 S1 RESIDUE Q7U 34 CONECT CL 1 CAK CONECT CAK 3 CL CAJ CAL CONECT CAJ 3 CAK CAB HAJ CONECT CAB 3 CAJ CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAL HAD CONECT CAL 3 CAK CAD NAM CONECT NAM 3 CAL CAN HAM CONECT CAN 3 NAM OAE NAO CONECT OAE 1 CAN CONECT NAO 3 CAN CAP HAO CONECT CAP 3 NAO NAQ NAF CONECT NAQ 2 CAP CAR CONECT CAR 3 NAQ CAS CAG CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAI HAT CONECT CAI 3 CAT CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAR CAH NAF CONECT NAF 3 CAP CAG CAA CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT HAJ 1 CAJ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAM 1 NAM CONECT HAO 1 NAO CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET Q7U 34 HETNAM Q7U 1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea FORMUL Q7U C15 H13 Cl1 N4 O1 RESIDUE Q80 53 CONECT CLBF 1 CAB CONECT CAB 3CLBF CAC CAA CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF CAG CONECT CAG 4 CAE CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH OAP CAJ OAS CONECT OAP 2 CAI CAQ CONECT CAJ 4 CAI NAK HAJ HAJA CONECT NAK 3 CAJ CAO CAL CONECT CAO 3 NAK NAN HAO CONECT NAN 2 CAO CAM CONECT CAM 3 NAN CAL HAM CONECT CAL 3 NAK CAM HAL CONECT OAS 2 CAI CAR CONECT CAR 4 OAS CAQ HAR HARA CONECT CAQ 4 OAP CAR CAT HAQ CONECT CAT 4 CAQ SAU HAT HATA CONECT SAU 2 CAT CAV CONECT CAV 3 SAU CBA NAW CONECT CBA 3 CAV CAZ HBA CONECT NAW 2 CAV CAX CONECT CAX 3 NAW CAY HAX CONECT CAY 3 CAX CAZ CBB CONECT CAZ 3 CBA CAY HAZ CONECT CBB 4 CAY FBD FBE FBC CONECT FBD 1 CBB CONECT FBE 1 CBB CONECT FBC 1 CBB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAZ 1 CAZ END HET Q80 53 HETNAM Q80 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol HETNAM 2 Q80 -1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trif HETNAM 3 Q80 luoromethyl)pyridine FORMUL Q80 C22 H21 Cl1 F3 N3 O2 S1 RESIDUE Q82 82 CONECT N11 2 C1 C12 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N7 3 C1 C6 C7 CONECT N2 3 C1 C2 C3 CONECT C1 3 N11 N7 N2 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C7 4 N7 C70 H71A H72A CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 C76 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C12 2 N11 N13 CONECT N13 1 C12 CONECT C76 4 C73 O76 H761 H762 CONECT C26 4 C23 O26 H261 H262 CONECT O76 2 C76 H76 CONECT O26 2 C26 HO6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72A 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H76 1 O76 CONECT HO6 1 O26 END HET Q82 82 HETSYN Q82 Q8261 HETNAM Q82 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 Q82 S(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHEN HETNAM 3 Q82 YLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} FORMUL Q82 C36 H38 N4 O4 RESIDUE Q86 29 CONECT C 3 O CA CAH CONECT N 3 CA NAL CAO CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 3 CAB CAF HAAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE HAF CONECT CAG 4 CAE CAH HAG HAGA CONECT CAH 4 C CAG HAH HAHA CONECT NAL 2 N CAM CONECT CAM 3 NAL NAN HAM CONECT NAN 2 CAM CAO CONECT CAO 3 N NAN HAO CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAM 1 CAM CONECT HAO 1 CAO END HET Q86 29 HETSYN Q86 4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone HETNAM Q86 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one FORMUL Q86 C12 H13 N3 O1 RESIDUE Q88 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N8 N9 CONECT N8 3 C8 HN8 HN8A CONECT N9 3 C4 C8 HN9 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN9 1 N9 END HET Q88 17 HETSYN Q88 8-aminoadenine HETNAM Q88 9H-purine-6,8-diamine FORMUL Q88 C5 H6 N6 RESIDUE Q8A 19 CONECT NAA 3 CAI HNAA HNAB CONECT CAB 3 CAD CAF HAB CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAB NAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAB CAJ HAF CONECT CAG 3 CAC CAJ HAG CONECT NAH 2 CAD CAK CONECT CAI 3 NAA CAE CAK CONECT CAJ 3 CAF CAG CAK CONECT CAK 3 NAH CAI CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET Q8A 19 HETNAM Q8A quinolin-8-amine FORMUL Q8A C9 H8 N2 RESIDUE Q97 51 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT OAC 2 CAV HOAC CONECT OAD 2 CAW HOAD CONECT CAE 3 CAK CAV HAE CONECT CAF 3 CAL CAV HAF CONECT CAG 3 CAM CAW HAG CONECT CAH 3 CAN CAW HAH CONECT CAI 3 CAO CAX HAI CONECT CAJ 3 CAP CAX HAJ CONECT CAK 3 CAE CAY HAK CONECT CAL 3 CAF CAY HAL CONECT CAM 3 CAG CAZ HAM CONECT CAN 3 CAH CAZ HAN CONECT CAO 3 CAI CBA HAO CONECT CAP 3 CAJ CBA HAP CONECT CAQ 4 CAA OAS HAQ HAQA CONECT CAR 4 CAB CAT HAR HARA CONECT OAS 2 CAQ CAX CONECT CAT 3 CAR CAU CAY CONECT CAU 3 CAT CAZ CBA CONECT CAV 3 OAC CAE CAF CONECT CAW 3 OAD CAG CAH CONECT CAX 3 CAI CAJ OAS CONECT CAY 3 CAK CAL CAT CONECT CAZ 3 CAM CAN CAU CONECT CBA 3 CAO CAP CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET Q97 51 HETNAM Q97 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]dipheno HETNAM 2 Q97 l FORMUL Q97 C24 H24 O3 RESIDUE Q9C 34 CONECT N 3 C02 HN HNA CONECT C 3 O N02 C08 CONECT O 1 C CONECT N01 3 C01 C03 HN01 CONECT N02 3 C C04 HN02 CONECT C01 4 N01 C05 H01 H01A CONECT C02 4 N C05 H02 H02A CONECT C03 4 N01 C06 H03 H03A CONECT C04 4 N02 C07 H04 H04A CONECT C05 4 C01 C02 H05 H05A CONECT C06 4 C03 C07 H06 H06A CONECT C07 4 C04 C06 H07 H07A CONECT C08 4 C H08 H08A H08B CONECT HN 1 N CONECT HNA 1 N CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 END HET Q9C 34 HETSYN Q9C N8-acetylspermidine HETNAM Q9C N-{4-[(3-aminopropyl)amino]butyl}acetamide FORMUL Q9C C9 H21 N3 O1 RESIDUE Q9G 39 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 N12 CONECT C03 3 C02 C04 C14 CONECT C04 3 C03 C05 C08 CONECT C05 3 C04 C06 C11 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C16 C21 CONECT C08 4 C04 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C05 C10 H111 H112 CONECT N12 3 C02 N13 H12 CONECT N13 2 N12 C14 CONECT C14 3 C03 N13 N15 CONECT N15 3 C14 H151 H152 CONECT C16 3 C07 C17 H16 CONECT C17 3 C16 F18 C19 CONECT F18 1 C17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C07 C20 C22 CONECT C22 4 C21 H221 H222 H223 CONECT H12 1 N12 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET Q9G 39 HETNAM Q9G 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZ HETNAM 2 Q9G OLO[3,4-C]ISOQUINOLIN-1-AMINE FORMUL Q9G C17 H17 F1 N4 RESIDUE QAB 24 CONECT C1 3 C2 C5 C7 CONECT O1 1 C2 CONECT S1 2 C6 C7 CONECT C2 3 C1 O1 OXT CONECT N3 3 C7 HN3 HN3A CONECT C5 3 C1 C6 C10 CONECT C6 3 S1 C5 C13 CONECT C7 3 C1 S1 N3 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C6 C12 H13 H13A CONECT OXT 2 C2 HOXT CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HOXT 1 OXT END HET QAB 24 HETNAM QAB 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxyli HETNAM 2 QAB c acid FORMUL QAB C9 H11 N1 O2 S1 RESIDUE QAP 37 CONECT C1 4 C2 C3 H1 H1A CONECT O1 2 C3 C14 CONECT C2 3 C1 C4 C5 CONECT O2 2 C13 HO2 CONECT C3 4 C1 O1 H3 H3A CONECT O3 2 C15 HO3 CONECT C4 3 C2 C7 H4 CONECT O4 1 C14 CONECT C5 3 C2 C8 H5 CONECT C6 3 C10 C11 C12 CONECT C7 3 C4 C9 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C7 C8 H9 CONECT C10 3 C6 C13 H10 CONECT C11 3 C6 C16 H11 CONECT C12 3 C6 C17 H12 CONECT C13 3 O2 C10 C15 CONECT C14 3 O1 O4 C17 CONECT C15 3 O3 C13 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C12 C14 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 END HET QAP 37 HETNAM QAP 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate FORMUL QAP C17 H16 O4 RESIDUE QAQ 41 CONECT N1 2 C1 C2 CONECT N3 2 C1 C3 CONECT C4 3 C5 C7 N4 CONECT C5 3 C4 C10 N5 CONECT C6 3 N4 N5 N6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N6 C18 C14 CONECT C15 3 C14 C16 H15 CONECT C17 3 C18 C16 O1 CONECT N8 1 C12 CONECT C12 2 N8 C11 CONECT C11 4 C12 N7 H11 H11A CONECT N7 3 C11 C1 HN7 CONECT C1 3 N1 N3 N7 CONECT C3 3 N3 N2 H3 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C4 C6 C2 CONECT C9 3 C8 C10 H9 CONECT N5 2 C5 C6 CONECT N6 3 C6 C13 HN6 CONECT C18 3 C13 C17 H18 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT O1 2 C17 HO1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN6 1 N6 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO1 1 O1 END HET QAQ 41 HETSYN QAQ 2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl HETSYN 2 QAQ )-1,3,5-triazin-2-ylamino)acetonitrile HETNAM QAQ [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1 HETNAM 2 QAQ ,3,5-triazin-2-yl)amino]acetonitrile FORMUL QAQ C18 H14 N8 O1 RESIDUE QAR 36 CONECT N1 2 C3 C1 CONECT N3 2 C2 C3 CONECT C4 3 C5 C7 N4 CONECT C5 3 C4 C10 N5 CONECT C6 3 N6 N5 N4 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 N8 H14 CONECT N8 3 C14 N9 HN8 CONECT N9 2 N8 C12 CONECT C12 3 C13 N9 N6 CONECT N6 3 C6 C12 HN6 CONECT N5 2 C5 C6 CONECT C9 3 C8 C10 H9 CONECT N4 3 C4 C6 C2 CONECT C2 3 N3 N4 N2 CONECT N2 2 C2 C1 CONECT C3 3 N1 N3 C11 CONECT C11 4 C3 H11 H11A H11B CONECT C1 3 N1 N2 N7 CONECT N7 3 C1 HN7 HN7A CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 END HET QAR 36 HETSYN QAR 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3 HETSYN 2 QAR -yl)-1H-benzo[d]imidazol-2-amine HETNAM QAR 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3 HETNAM 2 QAR -yl)-1H-benzimidazol-2-amine FORMUL QAR C14 H13 N9 RESIDUE QBH 78 CONECT S1 4 C2 C11 O77 O78 CONECT C2 4 S1 C5 H2 H2A CONECT C5 4 C2 C7 N52 H5 CONECT C7 4 C5 C9 O50 H7 CONECT C9 4 C7 C11 C14 H9 CONECT C11 4 S1 C9 H11 H11A CONECT C14 4 C9 C17 H14 H14A CONECT C17 3 C14 C18 C24 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 C22 O26 CONECT C22 3 C21 C24 H22 CONECT C24 3 C17 C22 H24 CONECT O26 2 C21 HO26 CONECT C28 4 C20 C31 H28 H28A CONECT C31 4 C28 N33 C36 H31 CONECT N33 3 C31 C34 C40 CONECT C34 3 N33 O35 O39 CONECT O35 2 C34 C36 CONECT C36 4 C31 O35 H36 H36A CONECT O39 1 C34 CONECT C40 4 N33 C43 H40 H40A CONECT C43 4 C40 C46 H43 H43A CONECT C46 4 C43 H46 H46A H46B CONECT O50 2 C7 HO50 CONECT N52 3 C5 C54 HN52 CONECT C54 4 N52 C57 H54 H54A CONECT C57 3 C54 C58 C65 CONECT C58 3 C57 C60 H58 CONECT C60 3 C58 C61 C67 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C57 C63 H65 CONECT C67 4 C60 C69 C73 H67 CONECT C69 4 C67 H69 H69A H69B CONECT C73 4 C67 H73 H73A H73B CONECT O77 1 S1 CONECT O78 1 S1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT HO50 1 O50 CONECT HN52 1 N52 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H69B 1 C69 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 END HET QBH 78 HETNAM QBH (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido- HETNAM 2 QBH 5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran HETNAM 3 QBH -3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one FORMUL QBH C29 H40 N2 O6 S1 RESIDUE QBT 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 C5M H5M CONECT C6 4 N1 C5 H61C H62C CONECT C5M 4 C5 H52 H53 H54 CONECT O3P 2 P H3P xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 N3 CONECT H52 1 C5M CONECT H53 1 C5M CONECT H54 1 C5M xxCONECT H3P 1 O3P CONECT H5M 1 C5 END HET QBT 38 HETNAM QBT [(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DI HETNAM 2 QBT AZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL QBT C10 H17 N2 O8 P1 RESIDUE QC0 58 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 N5 H41C H42C CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT C8 3 N5 C9 C31 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C32 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H13 CONECT N14 3 C13 C15 C30 CONECT C15 3 N14 C16 C28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C26 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 C25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 H23 CONECT O24 2 C23 C25 CONECT C25 3 C21 O24 H25 CONECT C26 3 C17 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C15 C27 C29 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 N14 C32 O31 CONECT C32 3 C11 C30 C31 CONECT C31 3 C8 C32 H31 CONECT O31 1 C30 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 N18 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 END HET QC0 58 HETNAM QC0 N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDE HETNAM 2 QC0 NE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE FORMUL QC0 C25 H25 N5 O3 RESIDUE QC5 41 CONECT C1 3 C2 N3 N4 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 C4 N3 CONECT C4 4 N1 C5 H41C H42C CONECT C5 4 C4 N2 H51C H52C CONECT N2 3 C5 C6 C7 CONECT C6 4 N2 H61C H62C H63C CONECT C7 4 N2 H71C H72C H73C CONECT N3 2 C1 N1 CONECT C8 3 C9 C11 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 H10 CONECT N4 3 C1 C10 C11 CONECT C11 3 C8 N4 H11 CONECT C12 3 C13 C17 F CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C2 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F 1 C12 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 END HET QC5 41 HETNAM QC5 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-y HETNAM 2 QC5 l)-N,N-dimethylethanamine FORMUL QC5 C17 H19 F1 N4 RESIDUE QCH 74 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O38 CONECT C12 3 C8 C11 O37 CONECT C13 4 C14 C18 H131 H132 CONECT C14 4 C13 C20 H141 H142 CONECT C15 3 C7 N30 O34 CONECT C16 3 C8 O32 O35 CONECT C17 3 C27 O33 O36 CONECT C19 4 C22 C18 H191 H192 CONECT C20 4 C14 C22 H201 H202 CONECT C21 4 O37 C23 H211 H212 CONECT C22 4 C19 C20 C28 H22 CONECT C24 4 C9 N31 H241 H242 CONECT C25 4 C10 N31 H251 H252 CONECT C26 4 N31 H261 H262 H263 CONECT C27 4 C17 C29 H271 H272 CONECT C28 4 C22 N30 H281 H282 CONECT C29 4 C27 C23 H291 H292 CONECT N30 3 C15 C28 H30 CONECT N31 3 C24 C25 C26 CONECT O32 1 C16 CONECT O33 1 C17 CONECT O34 1 C15 CONECT O35 2 C16 H35 CONECT O36 2 C17 H36 CONECT O37 2 C12 C21 CONECT O38 2 C11 C23 CONECT C18 4 C13 C19 H181 H182 CONECT C23 4 C21 C29 O38 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H30 1 N30 CONECT H35 1 O35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 O36 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 END HET QCH 74 HETNAM QCH (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-me HETNAM 2 QCH thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr HETNAM 3 QCH o-1,4-benzodioxine-5-carboxylic acid FORMUL QCH C29 H36 N2 O7 RESIDUE QCT 52 CONECT O10 2 C23 H101 CONECT C23 4 O10 C22 C24 H23 CONECT C22 4 C23 O9 C21 H22 CONECT O9 2 C22 HO91 CONECT C24 4 C23 O11 C25 H24 CONECT O11 2 C24 HO11 CONECT C25 4 C24 C26 O8 H25 CONECT C26 4 C25 H262 H263 H261 CONECT O8 2 C25 C21 CONECT C21 4 C22 O8 O7 H21 CONECT O7 2 C21 C3 CONECT C3 3 O7 C4 C2 CONECT C4 3 C3 O2 C10 CONECT O2 1 C4 CONECT C2 3 C3 C11 O1 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O5 C14 CONECT O5 2 C13 HO51 CONECT C14 3 C13 O6 C15 CONECT O6 2 C14 HO61 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C2 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 O4 C6 CONECT O4 2 C7 HO4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 O3 CONECT C10 3 C4 C9 C5 CONECT O3 2 C5 HO3 CONECT H101 1 O10 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO91 1 O9 CONECT H24 1 C24 CONECT HO11 1 O11 CONECT H25 1 C25 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H261 1 C26 CONECT H21 1 C21 CONECT H12 1 C12 CONECT HO51 1 O5 CONECT HO61 1 O6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 END HET QCT 52 HETSYN QCT quercitrin HETNAM QCT 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen- HETNAM 2 QCT 3-yl 6-deoxy-alpha-L-mannopyranoside FORMUL QCT C21 H20 O11 RESIDUE QD0 36 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N03 C19 CONECT N03 2 C02 O04 CONECT O04 2 N03 C05 CONECT C05 3 O04 C06 C19 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 N08 O18 CONECT N08 3 C07 C09 C17 CONECT C09 4 N08 C10 C14 H09 CONECT C10 3 C09 N11 O13 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 H121 H122 H123 CONECT O13 1 C10 CONECT C14 4 C09 C15 H141 H142 CONECT C15 4 C14 C17 O16 H15 CONECT C17 4 N08 C15 H171 H172 CONECT O18 1 C07 CONECT C19 3 C02 C05 H19 CONECT O16 2 C15 H16 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H19 1 C19 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H09 1 C09 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H15 1 C15 CONECT H16 1 O16 END HET QD0 36 HETNAM QD0 (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoy HETNAM 2 QD0 l]-4-oxidanyl-pyrrolidine-2-carboxamide FORMUL QD0 C12 H17 N3 O4 RESIDUE QDK 20 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 END HET QDK 20 HETNAM QDK L-ribulose FORMUL QDK C5 H10 O5 RESIDUE QDO 24 CONECT O3 1 N3 CONECT N3 3 O3 C2 C4 CONECT C2 3 N3 C1 C11 CONECT C1 4 C2 H2 H3 BR2 CONECT C11 3 C2 C12 N10 CONECT C12 4 C11 H5 H6 BR1 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C4 C8 N10 CONECT N10 3 C11 C9 O10 CONECT O10 1 N10 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT BR1 1 C12 CONECT BR2 1 C1 END HET QDO 24 HETSYN QDO conoidin A HETNAM QDO 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide FORMUL QDO C10 H8 Br2 N2 O2 RESIDUE QDR 32 CONECT CAA 4 CAN HAA HAAA HAAB CONECT NAB 3 CAO HNAB HNAA CONECT OAC 1 CAR CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAN HAE CONECT CAF 3 CAD CAS HAF CONECT CAG 4 SAM CAP HAG HAGA CONECT NAH 3 NAK CAQ HNAH CONECT NAI 2 CAO CAQ CONECT NAJ 2 CAP CAT CONECT NAK 2 NAH CAO CONECT NAL 3 CAP CAR HNAL CONECT SAM 2 CAG CAQ CONECT CAN 3 CAA CAE CAT CONECT CAO 3 NAB NAI NAK CONECT CAP 3 CAG NAJ NAL CONECT CAQ 3 NAH NAI SAM CONECT CAR 3 OAC NAL CAS CONECT CAS 3 CAF CAR CAT CONECT CAT 3 NAJ CAN CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAL 1 NAL CONECT HNAH 1 NAH END HET QDR 32 HETNAM QDR 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-m HETNAM 2 QDR ethylquinazolin-4(3H)-one FORMUL QDR C12 H12 N6 O1 S1 RESIDUE QDS 30 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 C5 C9 CONECT C11 3 C2 O12 N CONECT O12 1 C11 CONECT N 3 C11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HG 1 OG END HET QDS 30 HETNAM QDS N-(quinoxalin-2-ylcarbonyl)-D-serine FORMUL QDS C12 H11 N3 O4 RESIDUE QED 68 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C2 HO7 CONECT O8 2 C3 HO8 CONECT C9 3 C1 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C21 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C41 CONECT O19 1 C18 CONECT C21 4 N14 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 O32 C33 CONECT N25 3 C26 O30 C41 CONECT C26 3 N25 C27 O31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C41 H29 CONECT O30 2 N25 HO30 CONECT O31 1 C26 CONECT O32 1 C24 CONECT C33 3 C24 N34 C38 CONECT N34 3 C33 C35 O39 CONECT C35 3 N34 C36 O40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT O39 2 N34 HO39 CONECT O40 1 C35 CONECT C41 3 C18 N25 C29 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO30 1 O30 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO39 1 O39 END HET QED 68 HETSYN QED tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one- HETSYN 2 QED 6-amide HETNAM QED N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)i HETNAM 2 QED mino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydrop HETNAM 3 QED yridine-2-carboxamide) FORMUL QED C25 H28 N6 O9 RESIDUE QEG 72 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT N2 3 C11 C7 HN2 CONECT C7 4 N2 C6 C8 H7 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 O4E N4 CONECT O4E 1 C10 CONECT N4 3 C10 HN4 HN4A CONECT N1 3 C6 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O9 N9 CONECT O9 1 C1 CONECT C3 4 C2 C4 H3 H30 CONECT C4 4 C3 C5 H4 H31 CONECT C5 3 C4 O8E O8 CONECT O8E 1 C5 CONECT O8 2 C5 H32 CONECT N9 3 C1 HN9 HN9A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H30 1 C3 CONECT H4 1 C4 CONECT H31 1 C4 CONECT H32 1 O8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET QEG 72 HETNAM QEG N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-g HETNAM 2 QEG lutaminyl-L-alpha-glutamine FORMUL QEG C29 H32 N4 O6 S1 RESIDUE QEH 90 CONECT O1 1 C1 CONECT C1 3 O1 O1A C2 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A C2A H1A1 H1A2 CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A H1 CONECT C3A 4 C2A O3A H3A1 H3A2 CONECT O3A 2 C3A P CONECT P 4 O3A O1B O2B O3B CONECT O1B 1 P CONECT O2B 2 P C2B CONECT O3B 2 P H3B CONECT C2B 4 O2B C19 H2B1 H2B2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C2B N1 H191 H192 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT N1 4 C19 C20 C21 C22 CONECT C22 4 N1 H221 H222 H223 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H1 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A xxCONECT H3B 1 O3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET QEH 90 HETSYN QEH L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL HETNAM QEH (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA- HETNAM 2 QEH 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL QEH C26 H55 N1 O7 P1 1+ RESIDUE QEI 35 CONECT C1 4 C2 C3 N1 H1 CONECT C2 4 C1 C4 O1 H2 CONECT C3 3 C1 C5 H3 CONECT C4 4 C2 C5 O2 H4 CONECT C5 3 C3 C4 H5 CONECT C6 4 N1 C7 H6 H6A CONECT C9 3 C10 C11 C7 CONECT C10 3 C9 N2 N3 CONECT C11 3 C9 N4 O3 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT N1 3 C1 C6 HN1 CONECT C7 3 C6 C9 C8 CONECT C8 3 C7 N2 H8 CONECT N2 3 C10 C8 HN2 CONECT N3 2 C10 C12 CONECT C12 3 N3 N5 N4 CONECT N5 3 C12 HN5 HN5A CONECT N4 3 C11 C12 HN4 CONECT O3 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN4 1 N4 END HET QEI 35 HETSYN QEI queuine HETNAM QEI 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-y HETNAM 2 QEI l]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin- HETNAM 3 QEI 4-one FORMUL QEI C12 H15 N5 O3 RESIDUE QEJ 15 CONECT C1 2 N2 CA CONECT N2 1 C1 CONECT CA 4 C1 CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N HD2 HD3 CONECT N 3 CA CD H CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N END HET QEJ 15 HETNAM QEJ (2S)-pyrrolidine-2-carbonitrile FORMUL QEJ C5 H8 N2 RESIDUE QEL 51 CONECT C1 3 C6 C01 H1 CONECT N1 3 C10 C11 C13 CONECT O1 2 C14 H26 CONECT C2 3 C16 C18 H2 CONECT O2 2 C18 HO2 CONECT C3 3 C18 C19 H3 CONECT C4 3 C5 C7 C02 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C01 3 C1 C02 H01 CONECT C02 3 C4 C01 H02 CONECT C10 4 N1 C9 H10 H10A CONECT C11 4 N1 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C13 4 N1 C14 C24 H13 CONECT C14 4 O1 C13 C15 H27 CONECT C15 3 C14 C16 C19 CONECT C16 3 C2 C15 H16 CONECT C18 3 C2 O2 C3 CONECT C19 3 C3 C15 H19 CONECT C24 4 C13 H24 H24A H24B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 O1 CONECT H27 1 C14 END HET QEL 51 HETNAM QEL 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]p HETNAM 2 QEL henol FORMUL QEL C21 H27 N1 O2 RESIDUE QEM 54 CONECT C 3 C16 C21 H CONECT N 3 C10 C11 C13 CONECT O 2 C20 HO CONECT C01 3 C02 C06 H01 CONECT O01 2 C15 HO01 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C02 C08 H07 H07A CONECT C08 4 C07 C09 C12 H08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 N C09 H10 H10A CONECT C11 4 N C12 H11 H11A CONECT C12 4 C08 C11 H12 H12A CONECT C13 4 N C14 H13 H13A CONECT C14 4 C13 C15 C17 H14 CONECT C15 4 O01 C14 C16 H15 CONECT C16 3 C C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 O C19 C21 CONECT C21 3 C C20 H21 CONECT H 1 C CONECT HO 1 O CONECT H01 1 C01 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET QEM 54 HETNAM QEM 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methy HETNAM 2 QEM lpropyl]phenol FORMUL QEM C22 H29 N1 O2 RESIDUE QFG 40 CONECT C 3 O CA3 OXT CONECT N 2 CA1 HN CONECT O 1 C CONECT C1 3 N2 N3 CA1 CONECT C2 3 O2 N3 CA2 CONECT N2 2 C1 CA2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CZ 3 CE1 CE2 HZ CONECT CA1 3 N C1 CB1 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CD3 3 NE1 OE1 CG1 CONECT CE1 3 CZ CD1 HE1 CONECT NE1 3 CD3 HNE1 HNEA CONECT OE1 1 CD3 CONECT CE2 3 CZ CD2 HE2 CONECT CG1 4 CB1 CD3 HG1 HG1A CONECT CG2 3 CB2 CD1 CD2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HZ 1 CZ CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HNE1 1 NE1 CONECT HNEA 1 NE1 CONECT HE2 1 CE2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HXT 1 OXT END HET QFG 40 HETSYN QFG CHROMOPHORE (GLN-PHE-GLY) HETNAM QFG {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene- HETNAM 2 QFG 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL QFG C16 H16 N4 O4 RESIDUE QFH 19 CONECT OA4 2 C3 HA4 CONECT CA5 4 C3 HA51 HA52 HA53 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT CA2 4 CA3 OA3 CA1 C3 CONECT OA3 2 CA2 HA3 CONECT CA1 3 CA2 OA1 OA2 CONECT C3 4 OA4 CA5 CA2 H3 CONECT OA1 2 CA1 HA1 CONECT OA2 1 CA1 CONECT HA4 1 OA4 CONECT H3 1 C3 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA3 1 OA3 CONECT HA1 1 OA1 END HET QFH 19 HETNAM QFH (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid FORMUL QFH C5 H10 O4 RESIDUE QFI 86 CONECT C 4 C5 C27 C1 H CONECT O 2 C3 C27 CONECT C5 4 C O4 C3 H5 CONECT O4 2 C5 C4 CONECT C4 3 O4 N1 O5 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 4 C6 C15 O6 H7 CONECT C15 4 C7 N2 H151 H152 CONECT N2 3 C15 C16 S CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C24 C25 H17 CONECT C24 4 C17 H241 H242 H243 CONECT C25 4 C17 H251 H252 H253 CONECT S 4 N2 C18 O7 O8 CONECT C18 3 S C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O1 C22 CONECT O1 2 C21 C26 CONECT C26 4 O1 H261 H262 H263 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O7 1 S CONECT O8 1 S CONECT O6 2 C7 HO6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 O40 C13 CONECT O40 2 C14 C41 CONECT C41 4 O40 P42 H411 H412 CONECT P42 4 C41 O45 O44 O43 CONECT O45 2 P42 HO45 CONECT O44 2 P42 HO44 CONECT O43 1 P42 CONECT C13 3 C14 C11 H13 CONECT C11 3 C9 C13 H11 CONECT O5 1 C4 CONECT C3 4 O C5 H31 H32 CONECT C27 4 C O O9 H27 CONECT O9 2 C27 C2 CONECT C2 4 O9 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT H 1 C CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 xxCONECT HO45 1 O45 xxCONECT HO44 1 O44 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H27 1 C27 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 END HET QFI 86 HETNAM QFI ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURA HETNAM 2 QFI N-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METH HETNAM 3 QFI OXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONI HETNAM 4 QFI C ACID FORMUL QFI C29 H41 N2 O12 P1 S1 RESIDUE QG8 106 CONECT C1 3 O2 C3 N6 CONECT O2 1 C1 CONECT C3 4 C1 C4 C20 C21 CONECT C4 4 C3 C5 O17 H4 CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C7 C10 O12 H11 CONECT O12 2 C11 HO12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 H16 CONECT O17 2 C4 HO17 CONECT C18 4 C19 C20 H18 H18A CONECT C19 4 C18 N36 H19 H19A CONECT C20 4 C3 C18 H20 H20A CONECT C21 4 C3 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C29 C50 C54 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 N36 H35 H35A CONECT N36 3 C19 C35 N37 CONECT N37 3 N36 C38 HN37 CONECT C38 3 N37 C39 O49 CONECT C39 4 C38 N40 C45 H39 CONECT N40 3 C39 C41 HN40 CONECT C41 3 N40 O42 O44 CONECT O42 2 C41 C43 CONECT C43 4 O42 H43 H43A H43B CONECT O44 1 C41 CONECT C45 4 C39 C46 C47 C48 CONECT C46 4 C45 H46 H46A H46B CONECT C47 4 C45 H47 H47A H47B CONECT C48 4 C45 H48 H48A H48B CONECT O49 1 C38 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN37 1 N37 CONECT H39 1 C39 CONECT HN40 1 N40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 END HET QG8 106 HETNAM QG8 METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S HETNAM 2 QG8 ,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDR HETNAM 3 QG8 O-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL HETNAM 4 QG8 )-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE FORMUL QG8 C44 H52 N4 O6 RESIDUE QG9 105 CONECT C1 3 O2 N6 C3 CONECT O2 1 C1 CONECT C4 4 C5 O17 C3 H4 CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 O12 H11 CONECT O12 2 C11 H12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 H16 CONECT O17 2 C4 H17 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 N36 H191 H192 CONECT C21 4 C22 C3 H211 H212 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT C28 3 C29 C54 C50 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 N36 H351 H352 CONECT N36 3 C19 C35 N37 CONECT N37 3 N36 C38 H37 CONECT C38 3 N37 C39 O49 CONECT C39 4 C38 N40 C45 H39 CONECT N40 3 C39 C41 H40 CONECT C41 3 N40 O42 O44 CONECT O42 2 C41 C43 CONECT C43 4 O42 H431 H432 H433 CONECT O44 1 C41 CONECT C45 4 C39 C46 C47 C48 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 C45 H471 H472 H473 CONECT C48 4 C45 H481 H482 H483 CONECT O49 1 C38 CONECT C54 3 C28 C53 H54 CONECT C53 3 C54 N52 H53 CONECT N52 2 C53 C51 CONECT C51 3 N52 C50 H51 CONECT C3 4 C1 C4 C21 C20 CONECT C50 3 C28 C51 H50 CONECT C20 4 C18 C3 H201 H202 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H17 1 O17 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H12 1 O12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H50 1 C50 CONECT H54 1 C54 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 N37 CONECT H39 1 C39 CONECT H40 1 N40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H51 1 C51 CONECT H53 1 C53 END HET QG9 105 HETNAM QG9 METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S, HETNAM 2 QG9 2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDI HETNAM 3 QG9 N-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3, HETNAM 4 QG9 3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE FORMUL QG9 C43 H51 N5 O6 RESIDUE QGA 58 CONECT C9 4 C12 C1 H9C1 H9C2 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 C1 H21 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 C21 H1C1 H1C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H47 1 O47 CONECT H41 1 C41 CONECT H49 1 O49 CONECT H42 1 C42 CONECT H51 1 O51 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H53 1 O53 CONECT H44 1 O44 CONECT H63 1 O63 END HET QGA 58 HETNAM QGA 1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOX HETNAM 2 QGA Y-D-ALLITOL FORMUL QGA C17 H33 N1 O7 RESIDUE QGF 65 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C21 CONECT C2 4 C1 C3 C30 H2 CONECT CL2 1 C24 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 N26 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 S7 H6 H6A CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT O16 2 C13 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 CL1 C20 C23 CONECT C23 3 C21 C24 H23 CONECT C24 3 CL2 C18 C23 CONECT N26 3 C4 O27 C28 CONECT O27 2 N26 HO27 CONECT C28 3 N26 O29 H28 CONECT O29 1 C28 CONECT C30 3 C2 N31 N36 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C33 N36 H35 CONECT N36 2 C30 C35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H35 1 C35 END HET QGF 65 HETNAM QGF N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-y HETNAM 2 QGF l}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2 HETNAM 3 QGF -yl]-N-hydroxyformamide FORMUL QGF C23 H29 Cl2 F1 N4 O5 S1 RESIDUE QGG 42 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N3 N27 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 C14 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C4 C9 C13 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C19 C22 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N18 C21 C24 H22 CONECT C24 3 C22 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H26 CONECT N27 3 C2 H271 H272 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 O26 END HET QGG 42 HETNAM QGG 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7 HETNAM 2 QGG -YL}SULFONYL)-D-PROLINE FORMUL QGG C15 H16 Cl1 N5 O4 S1 RESIDUE QHF 69 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C22 CONECT N1 3 S1 C7 C18 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C6 CONECT C2 4 C1 C3 C20 H2 CONECT N2 2 O3 C13 CONECT O2 1 S1 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C4 O4 C19 CONECT O3 2 N2 C15 CONECT C4 4 C3 N3 C5 C6 CONECT N4 2 C20 C21 CONECT O4 2 N3 HO4 CONECT C5 4 C4 H5 H5A H5B CONECT N5 2 C20 C23 CONECT O5 1 C19 CONECT C6 4 S1 C4 H6 H6A CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C17 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C15 CONECT C13 3 N2 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 O3 C12 C16 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C9 C18 H17 H17A CONECT C18 4 N1 C17 H18 H18A CONECT C19 3 N3 O5 H19 CONECT C20 3 C2 N4 N5 CONECT C21 3 N4 C22 H21 CONECT C22 3 F1 C21 C23 CONECT C23 3 N5 C22 H23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 END HET QHF 69 HETNAM QHF N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl HETNAM 2 QHF ]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2- HETNAM 3 QHF methylpentan-2-yl]-N-hydroxyformamide FORMUL QHF C23 H34 F1 N5 O5 S1 RESIDUE QI1 44 CONECT O1 2 N1 H19 CONECT N1 3 O1 C1 H20 CONECT C1 3 N1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 N2 H5 H6 CONECT N2 3 C4 C5 C9 CONECT C5 4 N2 C6 H7 H8 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C12 H10 CONECT C9 4 N2 C13 H11 H12 CONECT C10 3 C6 C11 H13 CONECT C11 3 C10 C12 H14 CONECT C12 3 C8 C11 CL1 CONECT CL1 1 C12 CONECT C13 3 C9 C14 C16 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C18 H16 CONECT C16 3 C13 C17 H17 CONECT C17 3 C16 C18 H18 CONECT C18 3 C15 C17 CL2 CONECT CL2 1 C18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 O1 CONECT H20 1 N1 END HET QI1 44 HETNAM QI1 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide FORMUL QI1 C18 H20 Cl2 N2 O2 RESIDUE QI2 63 CONECT OAA 2 NAB H27 CONECT NAB 3 OAA CAC H28 CONECT CAC 3 NAB OAD CAE CONECT OAD 1 CAC CONECT CAE 4 CAC CAF CAK HAE CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH OAL HAG CONECT CAH 3 CAG CAI CAM CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAO HAJ CONECT CAK 4 CAE CAQ HAK H29 CONECT OAL 2 CAG CAR CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAJ CAN FAP CONECT FAP 1 CAO CONECT CAQ 4 CAK NAT HAQ H30 CONECT CAR 4 OAL HAR HARA HARB CONECT CAS 4 NAT HAS HASA HASB CONECT NAT 3 CAQ CAS CAU CONECT CAU 4 NAT CAV HAU H31 CONECT CAV 4 CAU CAW HAV H32 CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY CBB CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA CBD CONECT CBA 4 CAZ HBA HBAA HBAB CONECT CBB 3 CAX CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAZ CBC FBE CONECT FBE 1 CBD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT H27 1 OAA CONECT H28 1 NAB CONECT H29 1 CAK CONECT H30 1 CAQ CONECT H31 1 CAU CONECT H32 1 CAV END HET QI2 63 HETNAM QI2 (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methy HETNAM 2 QI2 l)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybu HETNAM 3 QI2 tanamide FORMUL QI2 C24 H32 F2 N2 O3 RESIDUE QI3 43 CONECT C1 3 O1 C2 N2 CONECT N1 3 C2 S1 C17 CONECT O1 1 C1 CONECT C2 4 C1 N1 C3 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 O5 C17 H4 CONECT O2 2 N2 H15 CONECT N2 3 C1 O2 H16 CONECT C5 3 C6 C8 O5 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C10 H6 CONECT C8 3 C5 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C7 C9 CL1 CONECT CL1 1 C10 CONECT O3 1 S1 CONECT S1 4 N1 O3 C11 O4 CONECT C11 3 S1 C12 C14 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C16 H10 CONECT O4 1 S1 CONECT C14 3 C11 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C13 C15 CL2 CONECT CL2 1 C16 CONECT O5 2 C4 C5 CONECT C17 4 N1 C4 H13 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 O2 CONECT H16 1 N2 END HET QI3 43 HETNAM QI3 (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N HETNAM 2 QI3 -hydroxy-L-prolinamide FORMUL QI3 C17 H16 Cl2 N2 O5 S1 RESIDUE QIC 25 CONECT C1 4 O1 C2 C6 C7 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C4 HO3 CONECT C4 4 C3 O3 C5 H4 CONECT O4 2 C5 HO4 CONECT C5 4 C4 O4 C6 H5 CONECT O5 1 C7 CONECT C6 4 C1 C5 H6 H6A CONECT O6 2 C7 HO6 CONECT C7 3 C1 O5 O6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET QIC 25 HETSYN QIC Quinic acid HETNAM QIC (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic HETNAM 2 QIC acid FORMUL QIC C7 H12 O6 RESIDUE QID 32 CONECT C01 3 C02 C06 S14 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H06 CONECT C07 3 C05 N09 O10 CONECT N08 3 C04 C11 HN08 CONECT N09 3 C07 C11 O13 CONECT O10 1 C07 CONECT C11 3 N08 N09 O12 CONECT O12 1 C11 CONECT O13 2 N09 HO13 CONECT S14 4 C01 C15 O16 O17 CONECT C15 3 S14 C18 C22 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C21 H22 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H06 1 C06 CONECT HN08 1 N08 CONECT HO13 1 O13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET QID 32 HETNAM QID 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dion HETNAM 2 QID e FORMUL QID C14 H10 N2 O5 S1 RESIDUE QIG 43 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 N28 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C22 CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 C21 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C20 CONECT N16 3 C15 N18 HN16 CONECT N18 2 N16 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C15 C19 C21 CONECT C21 3 C12 C20 H21 CONECT C22 3 C10 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 N28 CONECT N28 2 C8 C27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET QIG 43 HETNAM QIG N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4- HETNAM 2 QIG amine FORMUL QIG C21 H16 N6 RESIDUE QIL 24 CONECT C 3 O CA OXT CONECT N 3 CA CN H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CN 3 N O1 HN CONECT O1 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN 1 CN END HET QIL 24 HETNAM QIL N-formyl-L-isoleucine FORMUL QIL C7 H13 N1 O3 RESIDUE QIN 71 CONECT C15 3 C16 N3 N2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C34 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N3 N4 CONECT N3 2 C15 C19 CONECT N4 3 C19 S1 C29 CONECT S1 4 N4 O1 C22 O2 CONECT O1 1 S1 CONECT C29 4 N4 H291 H292 H293 CONECT C34 3 C17 N35 O4 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C28 C56 H36 CONECT C28 4 C36 C8 N1 H28 CONECT C56 4 C36 C62 H561 H562 CONECT O4 1 C34 CONECT C22 4 S1 H221 H222 H223 CONECT O2 1 S1 CONECT C61 3 C62 C64 H61 CONECT C62 3 C56 C61 C63 CONECT C63 3 C62 S2 H63 CONECT S2 2 C63 C64 CONECT C64 3 C61 S2 H64 CONECT C8 4 C28 C10 H81 H82 CONECT N1 3 C28 HN11 HN12 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C13 H111 H112 CONECT C13 4 C11 H131 H132 H133 CONECT N2 3 C15 C5 HN2 CONECT C5 4 N2 C3 H51 H52 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C5 C1 C2 H3 CONECT C4 4 C2 H41 H42 H43 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H28 1 C28 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET QIN 71 HETNAM QIN N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2 HETNAM 2 QIN S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSU HETNAM 3 QIN LFONYL)AMINO]ISONICOTINAMIDE FORMUL QIN C24 H37 N5 O3 S2 RESIDUE QIX 73 CONECT C10 3 N09 O11 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C27 C23 CONECT C24 3 C25 C23 H24 CONECT C26 3 C27 C25 H26 CONECT C28 3 C19 C27 H28 CONECT O54 1 C52 CONECT C52 3 O54 N53 C46 CONECT N53 3 C52 H531 H532 CONECT C46 4 C52 N45 H461 H462 CONECT N45 3 C46 C43 HN45 CONECT C43 3 N45 O44 C32 CONECT O44 1 C43 CONECT C32 4 C43 N31 H321 H322 CONECT N31 3 C32 C29 HN31 CONECT C29 3 N31 O30 C08 CONECT O30 1 C29 CONECT C08 4 C29 C07 N09 H08 CONECT C07 4 C08 C06 H071 H072 CONECT C06 4 C07 C05 H061 H062 CONECT C05 4 C06 N04 H051 H052 CONECT N04 3 C05 C02 HN04 CONECT C02 3 N04 N03 N01 CONECT N03 3 C02 H031 H032 CONECT N01 2 C02 HN01 CONECT N09 3 C10 C08 HN09 CONECT O11 1 C10 CONECT C12 4 C10 C13 C18 H12 CONECT C14 3 C13 N16 O15 CONECT N16 3 C14 O17 HN16 CONECT O17 2 N16 HO17 CONECT O15 1 C14 CONECT C18 4 C12 C19 H181 H182 CONECT C19 3 C20 C28 C18 CONECT C27 3 C22 C26 C28 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 H23 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HN45 1 N45 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN31 1 N31 CONECT H08 1 C08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN04 1 N04 CONECT H031 1 N03 CONECT H032 1 N03 CONECT HN01 1 N01 CONECT HN09 1 N09 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H25 1 C25 CONECT H23 1 C23 END HET QIX 73 HETNAM QIX N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOB HETNAM 2 QIX UTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE FORMUL QIX C25 H34 N8 O6 RESIDUE QJ2 45 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C12 CONECT C12 4 C26 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 C09 H12 H13 CONECT C09 4 C10 C08 H14 H15 CONECT C08 4 C09 C06 H16 H17 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H18 H19 CONECT C03 3 C02 C04 H20 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H21 CONECT C07 4 C04 H22 H23 H24 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C09 CONECT H15 1 C09 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 N02 CONECT H19 1 N02 CONECT H20 1 C03 CONECT H21 1 C05 CONECT H22 1 C07 CONECT H23 1 C07 CONECT H24 1 C07 END HET QJ2 45 HETNAM QJ2 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine) FORMUL QJ2 C17 H24 N4 RESIDUE QJ4 51 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C14 CONECT C14 4 C26 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C09 H16 H17 CONECT C09 4 C10 C08 H18 H19 CONECT C08 4 C09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H25 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET QJ4 51 HETNAM QJ4 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine) FORMUL QJ4 C19 H28 N4 RESIDUE QJ7 50 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C21 H3 CONECT C22 3 C23 C21 H4 CONECT C21 3 C26 C22 C20 CONECT C20 4 C21 C19 H5 H6 CONECT C19 4 C20 N18 H7 H8 CONECT N18 3 C19 C17 H9 CONECT C17 4 N18 C15 H11 H12 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H13 CONECT C16 3 C15 N11 H14 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H15 CONECT C13 3 C14 C12 O09 CONECT O09 2 C13 C08 CONECT C08 4 O09 C06 H16 H17 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H18 H19 CONECT C03 3 C02 C04 H20 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H21 CONECT C07 4 C04 H22 H23 H24 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C22 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C12 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 N02 CONECT H19 1 N02 CONECT H20 1 C03 CONECT H21 1 C05 CONECT H22 1 C07 CONECT H23 1 C07 CONECT H24 1 C07 END HET QJ7 50 HETNAM QJ7 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin- HETNAM 2 QJ7 3-yl]oxy}methyl)-4-methylpyridin-2-amine FORMUL QJ7 C21 H23 F1 N4 O1 RESIDUE QJ8 53 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C12 CONECT C12 4 C26 O11 H8 H9 CONECT O11 2 C12 C4' CONECT C4' 4 O11 C5' C3' H10 CONECT C5' 4 C4' N1' H11 H12 CONECT N1' 3 C5' C2' H13 CONECT C3' 4 C4' C2' H15 H16 CONECT C2' 4 N1' C3' C10 H17 CONECT C10 4 C2' O09 H18 H19 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H25 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 N1' CONECT H15 1 C3' CONECT H16 1 C3' CONECT H17 1 C2' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET QJ8 53 HETNAM QJ8 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy] HETNAM 2 QJ8 methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-am HETNAM 3 QJ8 ine FORMUL QJ8 C19 H27 N5 O2 RESIDUE QJ9 58 CONECT N1 2 C4 C3 CONECT N3 3 C4 C13 C17 CONECT C4 3 N1 N3 N2 CONECT C5 3 C6 C3 O1 CONECT C6 3 C5 C8 H6 CONECT C7 3 C8 C12 O1 CONECT C8 3 C6 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C13 4 N3 C14 H13 H13A CONECT C15 4 C14 C16 H15 H15A CONECT C17 4 N3 C16 H17 H17A CONECT C20 3 C21 N5 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C19 H24 CONECT C26 4 C25 H26 H26A H26B CONECT C25 4 C26 N5 H25 H25A CONECT N5 3 C20 C25 C18 CONECT C18 3 N5 O2 N4 CONECT O2 1 C18 CONECT C23 3 C22 C24 H23 CONECT C19 3 C20 C24 N4 CONECT N4 3 C18 C19 C14 CONECT C14 4 C13 C15 N4 H14 CONECT C16 4 C15 C17 H16 H16A CONECT N2 2 C4 C1 CONECT C1 3 N2 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C5 C2 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O1 2 C5 C7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET QJ9 58 HETNAM QJ9 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidi HETNAM 2 QJ9 n-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one FORMUL QJ9 C26 H25 N5 O2 RESIDUE QJZ 33 CONECT C4 3 C5 S7 C3 CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C1 H6 CONECT C8 3 N11 N9 S7 CONECT C10 3 C15 C2 N19 CONECT C13 4 C12 H13 H13A H13B CONECT C15 3 C10 C16 H15 CONECT C21 4 S20 H21 H21A H21B CONECT C12 3 C13 O14 N11 CONECT O14 1 C12 CONECT N11 3 C8 C12 HN11 CONECT N9 2 C5 C8 CONECT S7 2 C4 C8 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C10 C3 C1 CONECT N19 2 C10 C18 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N19 N17 S20 CONECT S20 2 C21 C18 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN11 1 N11 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H16 1 C16 END HET QJZ 33 HETNAM QJZ N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazo HETNAM 2 QJZ l-2-yl}acetamide FORMUL QJZ C14 H12 N4 O1 S2 RESIDUE QK0 45 CONECT C4 3 C5 N7 C3 CONECT C5 3 C4 C6 S9 CONECT C6 3 C5 C1 H6 CONECT C8 3 N10 N7 S9 CONECT C13 4 C12 H13 H13A H13B CONECT C15 3 C11 C16 H15 CONECT C17 3 N18 CL20 C16 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 F31 C29 CONECT C12 3 C13 O14 N10 CONECT O14 1 C12 CONECT N10 3 C8 C12 HN10 CONECT N7 2 C4 C8 CONECT S9 2 C5 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C11 CONECT C11 3 C15 C1 C19 CONECT C19 3 C11 N18 H19 CONECT N18 2 C17 C19 CONECT CL20 1 C17 CONECT C16 3 C15 C17 N21 CONECT N21 3 C16 S22 HN21 CONECT S22 4 N21 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 3 C26 S22 C30 CONECT C27 3 C26 C28 H27 CONECT F31 1 C28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H26 1 C26 CONECT HN10 1 N10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET QK0 45 HETNAM QK0 N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyrid HETNAM 2 QK0 in-3-yl)-1,3-benzothiazol-2-yl]acetamide FORMUL QK0 C20 H14 Cl1 F1 N4 O3 S2 RESIDUE QK5 58 CONECT N1 2 C2 C3 CONECT N3 3 C10 C14 C9 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C1 H5 CONECT C6 3 C7 C13 N2 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 C12 H8 CONECT C10 4 N3 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C18 N4 C16 CONECT C17 3 C16 N5 H17 CONECT C20 3 C21 C22 C19 CONECT C21 3 C20 C25 S1 CONECT C22 3 C20 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 4 N2 C27 H26 H26A CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C24 H23 CONECT C25 3 C21 C24 H25 CONECT S1 2 C21 C18 CONECT C18 3 C15 C19 S1 CONECT N4 2 C15 C14 CONECT C16 3 C15 C17 H16 CONECT N5 2 C17 C14 CONECT C14 3 N3 N4 N5 CONECT C9 4 N3 C8 H9 H9A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C1 3 C5 C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 N1 C4 N2 CONECT N2 3 C6 C26 C3 CONECT C27 2 C26 N6 CONECT N6 1 C27 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 END HET QK5 58 HETNAM QK5 (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]pipe HETNAM 2 QK5 ridin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acet HETNAM 3 QK5 onitrile FORMUL QK5 C27 H24 N6 S1 RESIDUE QKH 168 CONECT O67 2 C67 HO67 CONECT C67 4 O67 C57 H671 H672 CONECT C57 4 C67 C47 O57 H57 CONECT C47 4 C57 O47 C37 H47 CONECT O47 2 C47 C11 CONECT O57 2 C57 C17 CONECT C17 4 O57 C27 O46 H17 CONECT C27 4 C17 C37 O27 H27 CONECT C37 4 C47 C27 O37 H37 CONECT O37 2 C37 C81 CONECT C81 4 O37 H811 H812 H813 CONECT O27 2 C27 C82 CONECT C82 4 O27 H821 H822 H823 CONECT O46 2 C17 C46 CONECT C46 4 O46 C36 C56 H46 CONECT C36 4 C46 O36 C26 H36 CONECT O36 2 C36 HO36 CONECT C26 4 C36 O26 C16 H26 CONECT O26 2 C26 C83 CONECT C83 4 O26 H831 H832 H833 CONECT C56 4 C46 C66 O56 H56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT O56 2 C56 C16 CONECT C16 4 C26 O56 O45 H16 CONECT O45 2 C16 C45 CONECT C45 4 O45 C35 C55 H45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C35 O25 C15 H25 CONECT O25 2 C25 C79 CONECT C79 4 O25 H791 H792 H793 CONECT C55 4 C45 C65 O55 H55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 C78 CONECT C78 4 O65 H781 H782 H783 CONECT O55 2 C55 C15 CONECT C15 4 C25 O55 O44 H15 CONECT O44 2 C15 C44 CONECT C44 4 O44 C34 C54 H44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 C80 CONECT C80 4 O24 H801 H802 H803 CONECT C54 4 C44 C64 O54 H54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 O43 H14 CONECT O43 2 C14 C43 CONECT C43 4 O43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 C63 O53 H53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 O42 H13 CONECT O42 2 C13 C42 CONECT C42 4 O42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 C62 O52 H52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 O41 H12 CONECT O41 2 C12 C41 CONECT C41 4 O41 C51 C31 H41 CONECT C51 4 C41 C61 O51 H51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT O51 2 C51 C11 CONECT C11 4 O47 O51 C21 H11 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 C84 CONECT C84 4 O31 H841 H842 H843 CONECT C21 4 C11 C31 O21 H21 CONECT O21 2 C21 HO21 CONECT HO67 1 O67 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H57 1 C57 CONECT H47 1 C47 CONECT H17 1 C17 CONECT H27 1 C27 CONECT H37 1 C37 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H46 1 C46 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H26 1 C26 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H16 1 C16 CONECT H45 1 C45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H15 1 C15 CONECT H44 1 C44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H14 1 C14 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H13 1 C13 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H12 1 C12 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H21 1 C21 CONECT HO21 1 O21 END HET QKH 168 HETSYN QKH Methyl-beta-cyclodextrin; (1S,3R,5R,6S,8R,10R,11S,13R,1 HETSYN 2 QKH 5R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R, HETSYN 3 QKH 37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5, HETSYN 4 QKH 15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49 HETSYN 5 QKH -hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22, HETSYN 6 QKH 24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8, HETSYN 7 QKH 11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontan HETSYN 8 QKH e-36,37,38,39,41,44,46,48-octol HETNAM QKH Methyl-cyclo-hepta-amylose FORMUL QKH C49 H84 O35 RESIDUE QKV 34 CONECT N1 3 C8 C9 C1 CONECT C4 3 C13 C3 O1 CONECT C5 4 C2 C9 H5 H5A CONECT C6 4 C8 C2 H6 H6A CONECT C8 4 N1 C6 H8 H8A CONECT C10 4 C3 O2 H10 H10A CONECT C13 3 C4 C15 H13 CONECT C15 3 C13 C14 H15 CONECT BR1 1 C14 CONECT C14 3 C15 BR1 C11 CONECT C3 3 C4 C10 C11 CONECT C11 3 C14 C3 H11 CONECT O1 2 C4 C2 CONECT C2 4 C5 C6 O1 O2 CONECT O2 2 C10 C2 CONECT C9 4 N1 C5 H9 H9A CONECT C1 4 N1 O3 H1 H1A CONECT O3 2 C1 HO3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO3 1 O3 END HET QKV 34 HETNAM QKV (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]- HETNAM 2 QKV 1'-yl)methanol FORMUL QKV C13 H16 Br1 N1 O3 RESIDUE QL2 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAS CONECT N2 1 CAS CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CAV HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAL CONECT CAA 4 CAL HAA HAAA HAAB CONECT FAE 1 CAT CONECT FAF 1 CAU CONECT CAI 3 CAT CAU HAI CONECT CAJ 3 CAT CAV HAJ CONECT CAK 3 CAU CAV HAK CONECT CAL 4 N9 CAA HAL HALA CONECT CAS 2 C2 N2 CONECT CAT 3 FAE CAI CAJ CONECT CAU 3 FAF CAI CAK CONECT CAV 3 N6 CAJ CAK CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET QL2 32 HETNAM QL2 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbo HETNAM 2 QL2 nitrile FORMUL QL2 C14 H10 F2 N6 RESIDUE QLE 65 CONECT O5 1 C22 CONECT C22 3 O5 C20 C1 CONECT C20 4 C22 C21 C19 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C19 4 C20 C17 H191 H192 CONECT C17 4 C19 C18 C11 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C11 4 C17 O3 C9 H11 CONECT O3 2 C11 C12 CONECT C12 3 O3 O4 C13 CONECT O4 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N H141 H142 CONECT N 3 C14 C16 C15 CONECT C16 4 N H161 H162 H163 CONECT C15 4 N H151 H152 H153 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 3 C9 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 C5 CONECT C5 4 O1 C6 C3 H5 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 H71C H72C H73C CONECT C3 4 C5 C4 C2 HA CONECT C4 4 C3 H41C H42C H43C CONECT C2 3 C3 C1 H2 CONECT C1 3 C22 C2 H1 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HA 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H2 1 C2 END HET QLE 65 HETNAM QLE [(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl HETNAM 2 QLE -2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(d HETNAM 3 QLE imethylamino)propanoate FORMUL QLE C22 H37 N1 O5 RESIDUE QLG 39 CONECT N 2 CA1 HN CONECT CA1 3 N CB1 C1 CONECT CA2 3 CB2 C2 N2 CONECT CA3 4 C N3 HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CB2 3 CA2 CG2 HB2 CONECT CG1 4 CB1 CD3 HG11 HG12 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CD3 3 CG1 NE1 OE1 CONECT NE1 3 CD3 HE11 HE12 CONECT OE1 1 CD3 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT N3 3 CA3 C1 C2 CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG2 1 CG2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HB2 1 CB2 CONECT HN 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET QLG 39 HETSYN QLG CHROMOPHORE (GLN-LEU-GLY) HETNAM QLG [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPRO HETNAM 2 QLG PYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACI HETNAM 3 QLG D FORMUL QLG C13 H18 N4 O4 RESIDUE QLI 27 CONECT CAA 3 CAK HAA HAAA CONECT NAB 3 CAO HNAB HNAA CONECT OAC 2 CAL HOAC CONECT OAD 1 CAM CONECT OAE 1 CAL CONECT OAF 2 CAM HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAG CAP HAI CONECT OAJ 2 CAK CAP CONECT CAK 3 CAA OAJ CAL CONECT CAL 3 OAC OAE CAK CONECT CAM 3 OAD OAF CAN CONECT CAN 3 CAH CAM CAO CONECT CAO 4 NAB CAN CAP HAO CONECT CAP 4 CAI OAJ CAO HAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HOAC 1 OAC CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAP 1 CAP END HET QLI 27 HETSYN QLI 2-amino-2-deoxy-isochorismic acid HETNAM QLI (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3- HETNAM 2 QLI diene-1-carboxylic acid FORMUL QLI C10 H11 N1 O5 RESIDUE QLP 45 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG NE2 OE1 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT N 3 CA C4A HN CONECT C4A 4 N C4 H4A1 H4A2 CONECT C4 3 C4A C5 C3 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O3P O2P O1P CONECT O3P 1 P CONECT O2P 2 P HO2P CONECT O1P 2 P HO1P CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT HO 1 O CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HN 1 N CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HO2P 1 O2P xxCONECT HO1P 1 O1P CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 END HET QLP 45 HETSYN QLP N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETSYN 2 QLP 4-YL}METHYL)-L-GLUTAMINE HETNAM QLP N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 QLP IN-4-YL}METHYL)-L-GLUTAMINE FORMUL QLP C13 H20 N3 O8 P1 RESIDUE QLR 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAF CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 CAE CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 OAP HAC HACA HACB CONECT CAD 4 OAQ HAD HADA HADB CONECT CAE 4 C6 HAE HAEA HAEB CONECT NAF 3 C2 HNAF HNAA CONECT NAG 3 C4 HNAG HNAB CONECT CAH 2 C5 CAI CONECT CAI 2 CAH CAZ CONECT CAJ 3 CAU CAW HAJ CONECT CAK 3 CAU CAX HAK CONECT CAL 4 CAA CAZ HAL HALA CONECT OAO 2 CAB CAW CONECT OAP 2 CAC CAX CONECT OAQ 2 CAD CAY CONECT CAU 3 CAJ CAK CAZ CONECT CAW 3 CAJ OAO CAY CONECT CAX 3 CAK OAP CAY CONECT CAY 3 OAQ CAW CAX CONECT CAZ 4 CAI CAL CAU HAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HNAG 1 NAG CONECT HNAB 1 NAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAZ 1 CAZ END HET QLR 50 HETNAM QLR 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1- HETNAM 2 QLR yl]pyrimidine-2,4-diamine FORMUL QLR C19 H24 N4 O3 RESIDUE QLZ 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAM CONECT C5 3 C4 C6 CAG CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT CAC 4 OAQ HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT CAF 2 CAG CAL CONECT CAG 2 C5 CAF CONECT CAH 3 CAI CAT HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAT CAU HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAF CAU HAL HALA CONECT CAM 4 C4 CAK HAM HAMA CONECT OAP 2 CAB CAT CONECT OAQ 2 CAC CAW CONECT CAT 3 CAH CAJ OAP CONECT CAU 3 CAJ CAL CAW CONECT CAW 3 CAI OAQ CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET QLZ 46 HETNAM QLZ 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrim HETNAM 2 QLZ idine-2,4-diamine FORMUL QLZ C18 H22 N4 O2 RESIDUE QMI 33 CONECT CLJ 1 CAE CONECT CAE 3 CLJ CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD BRU CAB CONECT BRU 1 CAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CLI CAF CONECT CLI 1 CAA CONECT CAF 3 CAE CAA SAG CONECT SAG 4 CAF OAH OAT NAK CONECT OAH 1 SAG CONECT OAT 1 SAG CONECT NAK 3 SAG CAL HAK CONECT CAL 3 NAK CAP CAM CONECT CAP 3 CAL CAR NAO CONECT CAR 4 CAP HAR1 HAR2 HAR3 CONECT NAO 3 CAP CAQ NAN CONECT CAQ 4 NAO HAQ1 HAQ2 HAQ3 CONECT NAN 2 NAO CAM CONECT CAM 3 CAL NAN CAS CONECT CAS 4 CAM HAS1 HAS2 HAS3 CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAK 1 NAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS END HET QMI 33 HETNAM QMI 4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL HETNAM 2 QMI )BENZENESULFONAMIDE FORMUL QMI C12 H12 Br1 Cl2 N3 O2 S1 RESIDUE QMM 26 CONECT C 3 OXT CA O CONECT CD 3 CG OE1 NE2 CONECT CG 4 CD CB HG1 HG2 CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT OE1 1 CD CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 HH1 HH1A HH1B CONECT CH2 4 NE2 HH2 HH2A HH2B CONECT CA 4 C N CB HA CONECT CB 4 CG CA HB2 HB3 CONECT O 1 C CONECT HG1 1 CG CONECT HG2 1 CG CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HH1B 1 CH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HH2B 1 CH2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET QMM 26 HETNAM QMM N,N-dimethyl-L-glutamine FORMUL QMM C7 H14 N2 O3 RESIDUE QMP 26 CONECT CAG 4 CAE CAJ H1 H2 CONECT CAE 4 CAG CAD H3 H4 CONECT CAD 4 CAE CAF H5 H6 CONECT CAF 4 CAD CAH H7 H8 CONECT CAH 4 CAF CAJ H9 H10 CONECT CAJ 4 CAG CAH OAI H11 CONECT OAI 2 CAJ PAK CONECT PAK 4 OAI CAA OAC OAB CONECT CAA 4 PAK H12 H13 H14 CONECT OAC 1 PAK CONECT OAB 2 PAK H15 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAJ CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA xxCONECT H15 1 OAB END HET QMP 26 HETNAM QMP cyclohexyl methylphosphonate FORMUL QMP C7 H15 O3 P1 RESIDUE QMQ 71 CONECT CAA 4 NBI HAA1 HAA2 HAA3 CONECT NBI 3 CAA CAB CBE CONECT CAB 4 NBI HAB1 HAB2 HAB3 CONECT CBE 3 NBI CAM CAL CONECT CAM 3 CBE CAP HAM CONECT CAP 3 CAM NBK HAP CONECT CAL 3 CBE CAO HAL CONECT CAO 3 CAL NBK HAO CONECT NBK 3 CAP CAO CAW CONECT CAW 4 NBK CBD HAW1 HAW2 CONECT CBD 3 CAW CAK CAJ CONECT CAK 3 CBD CAG HAK CONECT CAG 3 CAK CBB HAG CONECT CAJ 3 CBD CAF HAJ CONECT CAF 3 CAJ CBB HAF CONECT CBB 3 CAG CAF CAU CONECT CAU 4 CBB CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAT HAR1 HAR2 CONECT CAT 4 CAR CBA HAT1 HAT2 CONECT CBA 3 CAT CAE CAD CONECT CAE 3 CBA CAI HAE CONECT CAI 3 CAE CBC HAI CONECT CAD 3 CBA CAH HAD CONECT CAH 3 CAD CBC HAH CONECT CBC 3 CAI CAH CAV CONECT CAV 4 CBC N9 HAV1 HAV2 CONECT N9 3 CAV C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61N H62N CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET QMQ 71 HETNAM QMQ 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl) HETNAM 2 QMQ benzyl)-4- (dimethylamino)pyridinium FORMUL QMQ C30 H34 N7 1+ RESIDUE QMR 29 CONECT C01 4 N02 C06 H011 H012 CONECT N02 3 C01 C03 H02 CONECT C03 4 N02 C04 H031 H032 CONECT C04 4 C03 C05 C16 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 C07 H06 CONECT C07 3 C06 C08 C16 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 N10 C14 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 C09 N13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C04 C07 C15 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 N02 CONECT H06 1 C06 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET QMR 29 HETNAM QMR VARENICLINE FORMUL QMR C13 H13 N3 RESIDUE QMS 25 CONECT O2 1 S1 CONECT S1 4 O2 O1 C7 N1 CONECT O1 1 S1 CONECT C7 4 S1 H71 H72 H73 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N2 C5 CONECT N2 2 C4 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H1 1 C1 END HET QMS 25 HETNAM QMS N-(QUINOLIN-8-YL)METHANESULFONAMIDE FORMUL QMS C10 H10 N2 O2 S1 RESIDUE QN1 84 CONECT N1 3 C8 HN11 HN12 CONECT C8 3 N1 C6 O2 CONECT C6 3 C8 C2 C5 CONECT C2 3 C6 C18 H2 CONECT C18 3 C2 C27 H18 CONECT C27 3 C18 C20 S9 CONECT C20 3 C27 C5 H20 CONECT C5 3 C6 C20 H5 CONECT S9 4 C27 O40 O11 N32 CONECT O40 1 S9 CONECT O11 1 S9 CONECT N32 3 S9 C33 C24 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C38 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C38 C37 H39 CONECT C37 3 C39 C10 C36 CONECT C10 4 C37 F6 F5 F4 CONECT F6 1 C10 CONECT F5 1 C10 CONECT F4 1 C10 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT C24 4 N32 C25 C23 H24 CONECT C25 4 C24 N22 H251 H252 CONECT N22 3 C25 C21 HN22 CONECT C21 4 N22 C23 H211 H212 CONECT C23 4 C24 C21 N28 H23 CONECT N28 3 C23 C7 S8 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C14 C13 CONECT C14 3 C12 C30 H14 CONECT C30 3 C14 C31 H30 CONECT C31 3 C30 C11 C29 CONECT C11 4 C31 F3 F2 F1 CONECT F3 1 C11 CONECT F2 1 C11 CONECT F1 1 C11 CONECT C29 3 C31 C13 H29 CONECT C13 3 C12 C29 H13 CONECT S8 4 N28 C26 O41 O10 CONECT C26 3 S8 C17 C19 CONECT C17 3 C26 C1 H17 CONECT C1 3 C17 C4 H1 CONECT C4 3 C1 C9 C3 CONECT C9 3 C4 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 HN21 HN2A CONECT C3 3 C4 C19 H3 CONECT C19 3 C26 C3 H19 CONECT O41 1 S8 CONECT O10 1 S8 CONECT O2 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN22 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H19 1 C19 END HET QN1 84 HETNAM QN1 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromet HETNAM 2 QN1 hyl)benzyl]imino}sulfonyl)]dibenzamide FORMUL QN1 C34 H31 F6 N5 O6 S2 RESIDUE QN2 70 CONECT C1 3 C17 C4 H1 CONECT C17 3 C1 C26 H17 CONECT C26 3 C17 C19 S8 CONECT C19 3 C26 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C1 C3 H4 CONECT S8 4 C26 N28 O41 O10 CONECT N28 3 S8 C7 C23 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C14 C13 CONECT C14 3 C12 C30 H14 CONECT C30 3 C14 C31 H30 CONECT C31 3 C30 I2 C29 CONECT I2 1 C31 CONECT C29 3 C31 C13 H29 CONECT C13 3 C12 C29 H13 CONECT C23 4 N28 C24 C21 H23 CONECT C24 4 C23 N32 C25 H24 CONECT N32 3 C24 S9 C33 CONECT S9 4 N32 O11 C27 O40 CONECT O11 1 S9 CONECT C27 3 S9 C18 C20 CONECT C18 3 C27 C2 H18 CONECT C2 3 C18 C6 H2 CONECT C6 3 C2 C5 H6 CONECT C5 3 C6 C20 H5 CONECT C20 3 C27 C5 H20 CONECT O40 1 S9 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C38 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C38 C37 H39 CONECT C37 3 C39 I1 C36 CONECT I1 1 C37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT C25 4 C24 N22 H251 H252 CONECT N22 3 C25 C21 HN22 CONECT C21 4 C23 N22 H211 H212 CONECT O41 1 S8 CONECT O10 1 S8 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN22 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 END HET QN2 70 HETNAM QN2 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)be HETNAM 2 QN2 nzenesulfonamide] FORMUL QN2 C30 H29 I2 N3 O4 S2 RESIDUE QN3 70 CONECT C2 3 C6 C18 H2 CONECT C6 3 C2 C5 H6 CONECT C5 3 C6 C20 H5 CONECT C20 3 C5 C27 CL3 CONECT C27 3 C20 S9 C18 CONECT S9 4 C27 N32 O11 O40 CONECT N32 3 S9 C24 C33 CONECT C24 4 N32 C23 C25 H24 CONECT C23 4 C24 N28 C21 H23 CONECT N28 3 C23 S8 C7 CONECT S8 4 N28 O10 O41 C26 CONECT O10 1 S8 CONECT O41 1 S8 CONECT C26 3 S8 C19 C17 CONECT C19 3 C26 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C3 C1 H4 CONECT C1 3 C4 C17 H1 CONECT C17 3 C26 C1 CL1 CONECT CL1 1 C17 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C13 C14 CONECT C13 3 C12 C29 H13 CONECT C29 3 C13 C31 H29 CONECT C31 3 C29 C30 H31 CONECT C30 3 C31 C14 H30 CONECT C14 3 C12 C30 H14 CONECT C21 4 C23 N22 H211 H212 CONECT N22 3 C21 C25 HN22 CONECT C25 4 C24 N22 H251 H252 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C38 H39 CONECT C38 3 C34 C39 H38 CONECT O11 1 S9 CONECT O40 1 S9 CONECT C18 3 C2 C27 H18 CONECT CL3 1 C20 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H18 1 C18 END HET QN3 70 HETNAM QN3 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorob HETNAM 2 QN3 enzenesulfonamide) FORMUL QN3 C30 H29 Cl2 N3 O4 S2 RESIDUE QN7 53 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C3 C7 F9 CONECT F9 1 C8 CONECT C10 3 C7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 4 C14 C17 N24 C28 CONECT C17 3 C16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 F26 F27 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C17 C21 C23 CONECT C23 3 N22 N24 N25 CONECT N24 2 C16 C23 CONECT N25 3 C23 H251 H252 CONECT F26 1 C20 CONECT F27 1 C20 CONECT C28 3 C16 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 END HET QN7 53 HETNAM QN7 (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL) HETNAM 2 QN7 -8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMID HETNAM 3 QN7 IN-6-AMINE FORMUL QN7 C24 H20 F3 N5 O1 RESIDUE QNB 48 CONECT C1 4 C2 C8 C14 O15 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 O16 O17 CONECT O15 2 C1 HO15 CONECT O16 1 C14 CONECT O17 2 C14 C18 CONECT C18 4 O17 C19 C23 H18 CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 C24 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET QNB 48 HETNAM QNB (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)aceta HETNAM 2 QNB te FORMUL QNB C21 H23 N1 O3 RESIDUE QNC 20 CONECT C 3 O C2 O2 CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT O2 2 C H2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 O2 END HET QNC 20 HETNAM QNC quinoline-2-carboxylic acid FORMUL QNC C10 H7 N1 O2 RESIDUE QND 20 CONECT N1 2 C2 C10 CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 END HET QND 20 HETNAM QND QUINALDIC ACID FORMUL QND C10 H7 N1 O2 RESIDUE QNI 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C5 H101 H102 CONECT C5 4 C10 C4 C9 C6 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT C9 4 C5 C8 H91C H92C CONECT C8 4 C9 N2 H81C H82C CONECT N2 3 C8 C7 H2 CONECT C7 4 N2 C6 H71C H72C CONECT C6 4 C5 C7 H61C H62C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H2 1 N2 CONECT H71C 1 C7 CONECT H72C 1 C7 END HET QNI 40 HETNAM QNI 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE FORMUL QNI C14 H20 N6 RESIDUE QNM 32 CONECT OAK 2 CAI HAK CONECT CAI 3 OAK OAJ C4 CONECT OAJ 1 CAI CONECT C4 4 CAI N3 H41C H42C CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 CA0 CONECT O2 1 C2 CONECT C6 3 O6 CA0 NAN CONECT O6 2 C6 HO6 CONECT CAL 4 NAN HAL1 HAL2 HAL3 CONECT CAN 3 CAO CAS NAN CONECT CAO 3 CAN CAP HAO CONECT CA0 3 C2 C6 CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAN CAR CAT CONECT CAT 3 CA0 CAS OAU CONECT NAN 3 C6 CAL CAN CONECT OAU 1 CAT CONECT HAK 1 OAK CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H3 1 N3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HO6 1 O6 END HET QNM 32 HETNAM QNM 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)c HETNAM 2 QNM arbonylamino]ethanoic acid FORMUL QNM C13 H12 N2 O5 RESIDUE QNO 46 CONECT C29 4 C28 H291 H292 H293 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C2 H211 H212 CONECT C2 3 C21 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O41 C5 CONECT O41 2 C4 H41 CONECT C5 3 C4 C51 C6 CONECT C51 3 C5 C52 H51 CONECT C52 3 C51 C62 H52 CONECT C62 3 C52 C61 H62 CONECT C61 3 C62 C6 H61 CONECT C6 3 C5 C61 N1 CONECT N1 3 C2 C6 OH CONECT OH 1 N1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H3 1 C3 CONECT H41 1 O41 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H61 1 C61 END HET QNO 46 HETNAM QNO 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE FORMUL QNO C18 H25 N1 O2 RESIDUE QO9 81 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C4 HN1 CONECT O1 1 C1 CONECT S1 4 O4 O7 O8 C12 CONECT C2 3 C1 C3 C5 CONECT N2 3 C3 C4 C6 CONECT O2 1 C4 CONECT C3 3 C2 N2 H3 CONECT O3 2 C6 C7 CONECT C4 3 N1 N2 O2 CONECT O4 2 S1 C8 CONECT C5 4 C2 H5 H5A H5B CONECT O5 2 C9 SI1 CONECT C6 4 N2 O3 C9 H6 CONECT O6 2 C10 SI2 CONECT C7 4 O3 C8 C10 H7 CONECT O7 1 S1 CONECT C8 4 O4 C7 C9 C11 CONECT O8 1 S1 CONECT C9 4 O5 C6 C8 H9 CONECT C10 4 O6 C7 H10 H10A CONECT C11 3 C8 C12 N3 CONECT C12 3 S1 C11 H12 CONECT C13 4 C16 C17 C18 SI1 CONECT C14 4 SI1 H14 H14A H14B CONECT C15 4 SI1 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT C17 4 C13 H17 H17A H17B CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C22 C23 C24 SI2 CONECT C20 4 SI2 H20 H20A H20B CONECT C21 4 SI2 H21 H21A H21B CONECT C22 4 C19 H22 H22A H22B CONECT C23 4 C19 H23 H23A H23B CONECT C24 4 C19 H24 H24A H24B CONECT SI1 4 O5 C13 C14 C15 CONECT SI2 4 O6 C19 C20 C21 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT N3 3 C11 HN3 H42 CONECT HN3 1 N3 CONECT H42 1 N3 CONECT H12 1 C12 END HET QO9 81 HETNAM QO9 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl] HETNAM 2 QO9 oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dio HETNAM 3 QO9 xido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylp HETNAM 4 QO9 yrimidine-2,4(1H,3H)-dione FORMUL QO9 C24 H43 N3 O8 S1 Si2 RESIDUE QPA 29 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT P2 4 O11 O12 O13 O14 CONECT C8 4 C9 SG C10 O14 CONECT C9 4 C8 H9 H9A H9B CONECT O9 1 C10 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C8 CB CONECT C10 3 C8 O9 O10 CONECT O10 2 C10 HO10 CONECT O11 2 P2 HO11 CONECT O12 2 P2 HO12 CONECT O13 1 P2 CONECT O14 2 P2 C8 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HOXT 1 OXT CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO10 1 O10 xxCONECT HO11 1 O11 xxCONECT HO12 1 O12 END HET QPA 29 HETNAM QPA S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine FORMUL QPA C6 H12 N1 O8 P1 S1 RESIDUE QPC 58 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 C5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C1 C3 C19 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C5 C9 H6 CONECT N3 3 C3 C11 H7 CONECT C11 3 N3 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H10 CONECT C16 3 C11 C15 H11 CONECT C17 4 C14 C18 H12 H13 CONECT C18 3 C17 N4 O1 CONECT N4 3 C18 C20 H14 CONECT O1 1 C18 CONECT C19 3 C4 O2 N5 CONECT O2 1 C19 CONECT N5 3 C19 H15 H16 CONECT C20 4 N4 C21 H17 H18 CONECT C21 4 C20 C22 C23 C24 CONECT C22 4 C21 H19 H20 H21 CONECT C23 4 C21 H22 H23 H24 CONECT C24 4 C21 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 N3 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N4 CONECT H15 1 N5 CONECT H16 1 N5 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 END HET QPC 58 HETNAM QPC 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl) HETNAM 2 QPC amino]-2-phenylpyrimidine-5-carboxamide FORMUL QPC C24 H27 N5 O2 RESIDUE QPH 25 CONECT C 3 O CA OXT CONECT N 3 CA H CN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H 1 N CONECT HA 1 CA CONECT HZ 1 CZ CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT O1 1 CN CONECT CN 3 N O1 HNA CONECT HNA 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET QPH 25 HETNAM QPH N-formyl-L-phenylalanine FORMUL QPH C10 H11 N1 O3 RESIDUE QPP 38 CONECT CAK 3 CAL CAP HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO C2 CONECT C2 3 CAP N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAA C5 CONECT CAA 3 C4 CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC C5 HAD CONECT C5 3 C4 CAD C6 CONECT C6 3 N1 C5 NAQ CONECT NAQ 3 C6 CAR HAQ CONECT CAR 3 NAQ CAV NAS CONECT CAV 3 CAR CAU HAV CONECT CAU 3 CAV CAW NAT CONECT CAW 4 CAU HAW1 HAW2 HAW3 CONECT NAT 3 CAU NAS HAT CONECT NAS 2 CAR NAT CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAQ 1 NAQ CONECT HAV 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAT 1 NAT END HET QPP 38 HETSYN QPP 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE HETNAM QPP N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE FORMUL QPP C18 H15 N5 RESIDUE QPS 87 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A H6AA CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B H6BA H6BB CONECT N4B 3 C1A C4B HN4B CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C H6CA CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O1D 2 C1D HO1D CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H7A 1 C7A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6BB 1 C6B CONECT HN4B 1 N4B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO1D 1 O1D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D END HET QPS 87 HETSYN QPS 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydro HETSYN 2 QPS xymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranos HETSYN 3 QPS yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyr HETSYN 4 QPS anose HETNAM QPS BETA-ACARBOSE FORMUL QPS C25 H43 N1 O18 RESIDUE QPT 25 CONECT N2 4 PT1 H1 H2 H11 CONECT PT1 4 N2 N1 O2 O1 CONECT N1 4 PT1 H3 H4 H12 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT O2 2 PT1 C2 CONECT O1 2 PT1 C1 CONECT C1 3 O1 C3 O4 CONECT C2 3 O2 C3 O3 CONECT C3 4 C1 C2 C5 C7 CONECT O4 1 C1 CONECT O3 1 C2 CONECT C5 4 C3 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C3 C6 H9 H10 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 N2 CONECT H12 1 N1 END HET QPT 25 HETNAM QPT carboplatin FORMUL QPT C6 H12 N2 O4 Pt1 2+ RESIDUE QPU 67 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A C7A H5A CONECT C6A 4 C5A H6A H6AA H6AB CONECT C7A 4 C1A C5A O6A H7A CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O6A 2 C7A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B H6BA H6BB CONECT N4B 3 C1A C4B HN4B CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C H1C H1CA CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C H6CA CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H7A 1 C7A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6BB 1 C6B CONECT HN4B 1 N4B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET QPU 67 HETNAM QPU 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2, HETNAM 2 QPU 3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-gl HETNAM 3 QPU ucopyranosyl)-D-glucitol FORMUL QPU C19 H35 N1 O12 RESIDUE QQ1 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C24 3 N23 N25 H24 CONECT C10 3 N11 N9 H10 CONECT C4 3 C3 C5 C7 CONECT C21 3 C22 C26 N20 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C19 N9 CONECT C22 3 C21 N23 N28 CONECT C26 3 C21 N25 S27 CONECT C19 3 C8 N20 S27 CONECT C16 4 C15 C17 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C17 4 C16 C18 H171 H172 CONECT C14 4 C15 C13 H141 H142 CONECT C18 4 C17 C13 H181 H182 CONECT C13 4 C14 C18 C12 H13 CONECT C12 4 C13 N9 H121 H122 CONECT N23 2 C24 C22 CONECT N25 2 C24 C26 CONECT N11 2 C10 C7 CONECT N20 2 C21 C19 CONECT N9 3 C10 C8 C12 CONECT N28 3 C22 H281 H282 CONECT S27 2 C26 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H10 1 C10 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 END HET QQ1 50 HETNAM QQ1 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]TH HETNAM 2 QQ1 IAZOLO[4,5-E]PYRIMIDIN-7-AMINE FORMUL QQ1 C21 H22 N6 S1 RESIDUE QQ2 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1 CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 C33 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 CL1 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT CL1 1 C13 CONECT C33 4 C10 H331 H332 H333 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET QQ2 60 HETNAM QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMIN HETNAM 2 QQ2 O)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMIN HETNAM 3 QQ2 O]ACETONITRILE FORMUL QQ2 C24 H27 Cl1 N6 O2 RESIDUE QQ3 42 CONECT C8 4 C7 H81C H82C H83C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C12 N1 H5 CONECT C12 4 C5 C18 H121 H122 CONECT C18 3 C12 O4 O3 CONECT O4 2 C18 H4 CONECT O3 1 C18 CONECT N1 3 C5 C4 C2 CONECT C4 3 N1 O1 C3 CONECT O1 1 C4 CONECT C3 3 C4 C10 C1 CONECT C10 3 C3 C14 N2 CONECT C14 4 C10 H141 H142 H143 CONECT N2 2 C10 C11 CONECT C11 3 N2 C15 C9 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C16 H17 CONECT C16 3 C17 C13 H16 CONECT C13 3 C16 C9 H13 CONECT C9 3 C11 C13 C1 CONECT C1 3 C3 C9 C2 CONECT C2 3 N1 C1 O2 CONECT O2 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 END HET QQ3 42 HETNAM QQ3 (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C HETNAM 2 QQ3 ]QUINOLIN-2-YL)HEXANOIC ACID FORMUL QQ3 C18 H18 N2 O4 RESIDUE QQ7 126 CONECT N01 3 C01 C04 C05 CONECT C01 4 N01 C02 N02 H1 CONECT C02 4 C01 N03 N04 H2 CONECT N02 3 C01 C07 C08 CONECT N03 3 C02 C03 C05 CONECT N04 3 C02 C06 C08 CONECT C03 4 N03 N05 H3 H4 CONECT C04 4 N01 N11 H5 H6 CONECT C05 3 N01 N03 O01 CONECT C06 4 N04 N06 H7 H8 CONECT C07 4 N02 N12 H9 H10 CONECT C08 3 N02 N04 O02 CONECT O01 1 C05 CONECT O02 1 C08 CONECT N05 3 C03 C09 C10 CONECT N06 3 C06 C09 C11 CONECT C09 4 N05 N06 C12 H11 CONECT C10 3 N05 O04 N08 CONECT C11 3 N06 O03 N07 CONECT O03 1 C11 CONECT N07 3 C11 C12 C13 CONECT O04 1 C10 CONECT N08 3 C10 C12 C14 CONECT C12 4 C09 N07 N08 H12 CONECT C13 4 N07 N10 H13 H14 CONECT C14 4 N08 N09 H15 H16 CONECT N09 3 C14 C15 C17 CONECT N10 3 C13 C15 C16 CONECT N11 3 C04 C19 C20 CONECT N12 3 C07 C19 C21 CONECT C15 4 N09 N10 C18 H17 CONECT C16 3 N10 O05 N13 CONECT C17 3 N09 O06 N14 CONECT O05 1 C16 CONECT N13 3 C16 C18 C CONECT O06 1 C17 CONECT N14 3 C17 C18 C41 CONECT C18 4 C15 N13 N14 H18 CONECT C19 4 N11 N12 C22 H19 CONECT C20 3 N11 O08 N16 CONECT C21 3 N12 O07 N15 CONECT O07 1 C21 CONECT N15 3 C21 C22 C39 CONECT O08 1 C20 CONECT N16 3 C20 C22 C40 CONECT C22 4 C19 N15 N16 H20 CONECT N17 3 C23 C24 C39 CONECT N18 3 C24 C25 C40 CONECT C23 3 N17 O10 N20 CONECT C24 4 N17 N18 C27 H21 CONECT C25 3 N18 O09 N19 CONECT O09 1 C25 CONECT N19 3 C25 C26 C27 CONECT O10 1 C23 CONECT N20 3 C23 C27 C28 CONECT C26 4 N19 N21 H22 H23 CONECT C27 4 C24 N19 N20 H24 CONECT C28 4 N20 N22 H25 H26 CONECT N21 3 C26 C29 C30 CONECT N22 3 C28 C30 C31 CONECT C29 3 N21 O12 N24 CONECT C30 4 N21 N22 C34 H27 CONECT C31 3 N22 O11 N23 CONECT O11 1 C31 CONECT N23 3 C31 C32 C34 CONECT O12 1 C29 CONECT N24 3 C29 C33 C34 CONECT C32 4 N23 N26 H28 H29 CONECT C33 4 N24 N25 H30 H31 CONECT C34 4 C30 N23 N24 H32 CONECT N25 3 C33 C35 C36 CONECT N26 3 C32 C36 C37 CONECT C35 3 N25 O N CONECT C36 4 N25 N26 C38 H33 CONECT C37 3 N26 O13 N27 CONECT O13 1 C37 CONECT N27 3 C37 C38 C CONECT O 1 C35 CONECT N 3 C35 C38 C41 CONECT C38 4 C36 N27 N H34 CONECT C39 4 N15 N17 H35 H36 CONECT C40 4 N16 N18 H37 H38 CONECT C41 4 N14 N H39 H40 CONECT C 4 N13 N27 H41 H42 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C30 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H32 1 C34 CONECT H33 1 C36 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C41 CONECT H41 1 C CONECT H42 1 C END HET QQ7 126 HETNAM QQ7 cucurbit[7]uril FORMUL QQ7 C42 H42 N28 O14 RESIDUE QQQ 28 CONECT O11 2 S10 HO11 CONECT S10 4 O11 O13 O12 C8 CONECT O13 1 S10 CONECT O12 1 S10 CONECT C8 3 S10 N7 N9 CONECT N7 2 C8 C3 CONECT C3 3 N7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 N9 CONECT N9 3 C8 C2 C14 CONECT C14 4 N9 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HO11 1 O11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET QQQ 28 HETNAM QQQ 1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid FORMUL QQQ C10 H12 N2 O3 S1 RESIDUE QQV 53 CONECT O12 1 S1 CONECT S1 4 O12 O11 C13 C4 CONECT O11 1 S1 CONECT C13 3 S1 C24 C25 CONECT C24 3 C13 C27 H24 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C26 H28 CONECT C26 3 C28 C25 H26 CONECT C25 3 C13 C26 H25 CONECT C4 4 S1 C7 C6 H4 CONECT C7 4 C4 C5 H71C H72C CONECT C6 4 C4 C2 H61C H62C CONECT C2 4 C6 C5 C3 H2 CONECT C5 4 C7 C2 C9 H5 CONECT C9 3 C5 N17 O16 CONECT N17 3 C9 C21 H17 CONECT C21 4 N17 C14 H211 H212 CONECT C14 3 C21 N10 HXT CONECT N10 2 C14 H10 CONECT O16 1 C9 CONECT C3 3 C2 O15 N8 CONECT O15 1 C3 CONECT N8 3 C3 C19 C20 CONECT C19 4 N8 C23 H191 H192 CONECT C23 4 C19 O18 H231 H232 CONECT O18 2 C23 C22 CONECT C22 4 O18 C20 H221 H222 CONECT C20 4 N8 C22 H201 H202 CONECT HXT 1 C14 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H17 1 N17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H10 1 N10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 END HET QQV 53 HETNAM QQV (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbo HETNAM 2 QQV nyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide FORMUL QQV C19 H25 N3 O5 S1 RESIDUE QQX 34 CONECT OP3 2 P HP3 CONECT S1P 1 P CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT P 4 OP3 S1P O3' O2' xxCONECT HP3 1 OP3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 END HET QQX 34 HETSYN QQX ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE HETNAM QQX [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sul HETNAM 2 QQX fanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxap HETNAM 3 QQX hosphol-6-yl]methanol FORMUL QQX C10 H12 N5 O5 P1 S1 RESIDUE QQY 34 CONECT OP3 1 P CONECT S1P 2 P H1P CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT P 4 OP3 S1P O3' O2' CONECT H1P 1 S1P CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 END HET QQY 34 HETNAM QQY [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene- HETNAM 2 QQY 2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxap HETNAM 3 QQY hosphol-6-yl]methanol FORMUL QQY C10 H12 N5 O5 P1 S1 RESIDUE QRG 38 CONECT CAO 3 OAC CAB NAL CONECT OAC 1 CAO CONECT CAB 4 CAO HAB HABA HABB CONECT NAL 3 CAO CAT HNAL CONECT CAT 4 NAL CAR CAK HAT CONECT CAR 3 CAT OAF N CONECT OAF 1 CAR CONECT CAK 4 CAT CAP HAK HAKA CONECT CAP 3 CAK OAG OAD CONECT OAG 1 CAP CONECT OAD 2 CAP HOAD CONECT N 3 CAR CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 2 CG CE CONECT CE 4 SD HE HEA HEB CONECT O 2 C HO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAL 1 NAL CONECT HAT 1 CAT CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HOAD 1 OAD CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HO 1 O END HET QRG 38 HETNAM QRG N-acetyl-L-alpha-aspartyl-L-methionine FORMUL QRG C11 H18 N2 O6 S1 RESIDUE QRO 31 CONECT OAA 1 CAN CONECT CAN 3 OAA OAD CAR CONECT OAD 2 CAN H1 CONECT CAR 3 CAN NAL CAS CONECT NAL 3 CAR CAT H11 CONECT CAT 3 NAL OAB NAM CONECT OAB 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAC CAS CONECT OAC 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAO H6 H7 CONECT CAO 3 CAJ CAI CAG CONECT CAI 3 CAO CAQ H8 CONECT CAQ 3 CAI FAF CAP CONECT FAF 1 CAQ CONECT CAP 3 CAQ FAE CAH CONECT FAE 1 CAP CONECT CAH 3 CAP CAG H9 CONECT CAG 3 CAO CAH H10 CONECT H1 1 OAD CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 NAL END HET QRO 31 HETNAM QRO 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra HETNAM 2 QRO hydropyrimidine-4-carboxylic acid FORMUL QRO C13 H10 F2 N2 O4 RESIDUE QRP 38 CONECT C 3 O CA NAU CONECT N 3 CA CAN HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OAA 1 CAN CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAT HAI HAIA CONECT CAJ 4 CAH NAU HAJ HAJA CONECT CAN 3 N OAA CAT CONECT CAT 4 CAI CAN NAU HAT CONECT NAU 3 C CAJ CAT CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HNE1 1 NE1 END HET QRP 38 HETSYN QRP Brevianamide F, cyclo-L-Trp-L-Pro HETNAM QRP (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a] HETNAM 2 QRP pyrazine-1,4-dione FORMUL QRP C16 H17 N3 O2 RESIDUE QRW 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N8 N11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 N11 C13 CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT C13 4 C10 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H20 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 C26 F32 F33 F34 CONECT F32 1 C31 CONECT F33 1 C31 CONECT F34 1 C31 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET QRW 55 HETNAM QRW 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]me HETNAM 2 QRW thyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide FORMUL QRW C24 H21 F3 N6 O1 RESIDUE QRX 57 CONECT C1 3 C2 N6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 3 C1 N8 N11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 N11 C15 CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C10 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 N24 O25 CONECT N24 3 C23 C26 HN24 CONECT O25 1 C23 CONECT C26 4 N24 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 F34 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 F33 CONECT F33 1 C32 CONECT F34 1 C28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET QRX 57 HETNAM QRX N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl) HETNAM 2 QRX -4H-1,2,4-triazol-3-yl]methyl}amino)benzamide FORMUL QRX C24 H23 F2 N7 O1 RESIDUE QSC 20 CONECT CAE 4 CCL HAE HAEA HAEB CONECT CAT 3 CAY CAZ HAT CONECT CAY 3 CAT CBE HAY CONECT CAZ 3 CAT CBF HAZ CONECT CBE 3 CAY CCI HBE CONECT CBF 3 CAZ CCI HBF CONECT NBR 3 CCL HNBR H2 CONECT CCI 3 CBE CBF CCL CONECT CCL 4 CAE NBR CCI HCL CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAT 1 CAT CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HNBR 1 NBR CONECT HCL 1 CCL CONECT H2 1 NBR END HET QSC 20 HETNAM QSC (1R)-1-phenylethanamine FORMUL QSC C8 H11 N1 RESIDUE QSI 54 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HN21 HN22 CONECT C 3 CA O N10 CONECT O 1 C CONECT N10 3 C S HN0 CONECT S 4 N10 O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 NE2 CONECT HN22 1 NE2 CONECT HN0 1 N10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' END HET QSI 54 HETNAM QSI 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE FORMUL QSI C15 H22 N8 O8 S1 RESIDUE QSN 35 CONECT N1 3 O2 O3 C4 CONECT O2 1 N1 CONECT O3 1 N1 CONECT C4 3 N1 C5 C10 CONECT C5 3 C4 C6 N28 CONECT C6 3 C5 C8 H6 CONECT C8 3 C6 C9 C16 CONECT C9 3 C8 C10 N12 CONECT C10 3 C4 C9 H10 CONECT N12 3 C9 C14 HN12 CONECT C14 3 N12 N15 O27 CONECT N15 3 C14 C16 N18 CONECT C16 3 C8 N15 O17 CONECT O17 1 C16 CONECT N18 3 N15 S20 HN18 CONECT S20 4 N18 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 4 S20 H23 H23A H23B CONECT O27 1 C14 CONECT N28 3 C5 C29 C34 CONECT C29 3 N28 N31 H29 CONECT N31 2 C29 C32 CONECT C32 3 N31 C34 H32 CONECT C34 3 N28 C32 H34 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT HN18 1 N18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 END HET QSN 35 HETNAM QSN N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroqu HETNAM 2 QSN inazolin-3(2H)-yl]methanesulfonamide FORMUL QSN C12 H10 N6 O6 S1 RESIDUE QSO 33 CONECT C2 3 C3 O1 H2 CONECT C4 3 C4A C3 O2 CONECT O4 2 C7 HO4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C4A C8 O1 CONECT C7 3 O4 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 O3 CONECT C8 3 C8A C7 H8 CONECT C3 3 C2 C4 C1' CONECT O1 2 C2 C8A CONECT C1' 3 C3 C2' C6' CONECT O2 1 C4 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O5 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O5 2 C4' CM CONECT O3 2 C5 HO3 CONECT CM 4 O5 HM1 HM2 HM3 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO3 1 O3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET QSO 33 HETSYN QSO Biochanin A HETNAM QSO 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one FORMUL QSO C16 H12 O5 RESIDUE QTP 48 CONECT O2A 2 PA H1 CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 1 PG CONECT O2G 2 PG H3 CONECT O1G 2 PG H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT C1' 4 C2' O4' N9 H12 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H14 CONECT C1 3 C2 C6 H15 CONECT C6 3 C5 C1 C7 CONECT C7 4 C6 H16 H17 H18 CONECT H1 1 O2A CONECT H2 1 O2B CONECT H3 1 O2G CONECT H4 1 O1G CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 C8 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C7 END HET QTP 48 HETNAM QTP 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p HETNAM 2 QTP hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 QTP }-7-methyl-3H-imidazo[4,5-b]pyridine FORMUL QTP C12 H18 N3 O12 P3 RESIDUE QTR 1 END HET QTR 1 HETNAM QTR OXYGEN OF QUINONE FORMUL QTR O1 RESIDUE QUA 30 CONECT O12 1 C11 CONECT C11 3 O12 C2 O1' CONECT C2 3 C11 N1 C3 CONECT N1 2 C2 C9 CONECT C3 3 C2 C4 HC3 CONECT C9 3 N1 C8 C10 CONECT C4 3 C3 C10 C13 CONECT C8 4 C9 O16 C7 HC8 CONECT C10 3 C9 C4 C5 CONECT O16 2 C8 H16 CONECT C7 4 C8 C6 HC71 HC72 CONECT C13 4 C4 O15 C14 H13 CONECT O15 2 C13 H15 CONECT C5 3 C10 C6 HC5 CONECT C14 4 C13 H141 H142 H143 CONECT C6 3 C7 C5 HC6 CONECT O1' 2 C11 H1' CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT H16 1 O16 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H13 1 C13 CONECT H15 1 O15 CONECT HC5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC6 1 C6 CONECT H1' 1 O1' END HET QUA 30 HETNAM QUA 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID FORMUL QUA C12 H13 N1 O4 RESIDUE QUB 28 CONECT C5 3 C6 C4 C1 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C4 H4 CONECT C4 3 C5 C9 N1 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C5 C2 C10 CONECT C10 3 C1 N2 H7 CONECT N2 2 C10 O1 CONECT O1 2 N2 C11 CONECT C11 4 O1 C12 H10 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H14 H15 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 END HET QUB 28 HETNAM QUB (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine FORMUL QUB C13 H12 N2 O1 RESIDUE QUD 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C10 H4 CONECT C5 3 C2 C11 H5 CONECT C6 3 C3 C11 H6 CONECT C7 3 C4 C12 H7 CONECT C8 3 C9 C12 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C4 C9 N31 CONECT C11 3 C5 C6 O35 CONECT C12 3 C7 C8 O35 CONECT C13 3 N30 N31 N32 CONECT C14 3 C26 N33 O34 CONECT C15 3 C9 N30 H15 CONECT C16 4 C18 C19 H161 H162 CONECT C17 4 C20 C21 H171 H172 CONECT C18 4 C16 C22 H181 H182 CONECT C19 4 C16 C23 H191 H192 CONECT C20 4 C17 C24 H201 H202 CONECT C21 4 C17 C25 H211 H212 CONECT C22 4 C18 C26 H221 H222 CONECT C23 4 C19 C26 H231 H232 CONECT C24 4 C20 C27 H241 H242 CONECT C25 4 C21 C27 H251 H252 CONECT C26 4 C14 C22 C23 H26 CONECT C27 4 C24 C25 C29 H27 CONECT C28 4 C29 N33 H281 H282 CONECT C29 4 C27 C28 N30 H29 CONECT N30 3 C13 C15 C29 CONECT N31 2 C10 C13 CONECT N32 3 C13 H321 H322 CONECT N33 3 C14 C28 H33 CONECT O34 1 C14 CONECT O35 2 C11 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H26 1 C26 CONECT H33 1 N33 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 END HET QUD 72 HETNAM QUD 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMI HETNAM 2 QUD NO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM FORMUL QUD C29 H37 N4 O2 1+ RESIDUE QUE 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 HO3 CONECT O24 2 C17 HO4 CONECT O27 2 C10 HO7 CONECT O29 2 C6 HO9 CONECT O30 2 C2 HO0 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HO3 1 O23 CONECT HO4 1 O24 CONECT HO7 1 O27 CONECT HO9 1 O29 CONECT HO0 1 O30 END HET QUE 32 HETSYN QUE QUERCETIN HETNAM QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE FORMUL QUE C15 H10 O7 RESIDUE QUI 19 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 C5 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 END HET QUI 19 HETNAM QUI 2-CARBOXYQUINOXALINE FORMUL QUI C9 H6 N2 O2 RESIDUE QUL 49 CONECT N1 2 C1A C2A CONECT C2 3 C3 C2A H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C5A H5 CONECT C6 3 N6 C5A C6A CONECT N6 3 C6 C1' HN6 CONECT N7 3 C6A C8A HN7 CONECT C8 3 C9 C8A H8 CONECT C9 3 C8 C10 H9 CONECT C1' 4 N6 C2' H1' H1'A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C11A H11 CONECT C1A 3 N1 C11A C6A CONECT C11A 3 C11 C1A C8A CONECT C2' 4 C1' N3' H2' H2'A CONECT C2A 3 N1 C2 C5A CONECT N3' 3 C2' C4' C4X CONECT C4' 4 N3' C5' H4' H4'A CONECT C4X 4 N3' C5X H4X H4XA CONECT C5' 4 C4' H5' H5'A H5'B CONECT C5A 3 C5 C6 C2A CONECT C5X 4 C4X H5X H5XA H5XB CONECT C6A 3 C6 N7 C1A CONECT C8A 3 N7 C8 C11A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1'A 1 C1' CONECT H2'A 1 C2' CONECT H4'A 1 C4' CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H4XA 1 C4X CONECT H5XA 1 C5X CONECT H5XB 1 C5X END HET QUL 49 HETNAM QUL N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane- HETNAM 2 QUL 1,2-diamine FORMUL QUL C21 H24 N4 RESIDUE QUM 58 CONECT C2 3 C3 C1 O15 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C11 3 C4 C12 N10 CONECT C12 3 C11 C1 C9 CONECT C1 3 C2 C12 H1 CONECT N10 3 C11 C14 H10 CONECT C14 3 N10 C13 C5 CONECT C13 3 C14 C9 C8 CONECT C9 3 C12 C13 N18 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C13 C7 H8 CONECT N18 2 C9 C19 CONECT C19 4 N18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C27 C25 CONECT C27 4 N24 C28 H271 H272 CONECT C25 4 N24 C26 H251 H252 CONECT C28 4 C27 CL3 H281 H282 CONECT C26 4 C25 CL2 H261 H262 CONECT CL1 1 C6 CONECT O15 2 C2 C17 CONECT C17 4 O15 H171 H172 H173 CONECT CL2 1 C26 CONECT CL3 1 C28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H10 1 N10 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET QUM 58 HETSYN QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6 HETSYN 2 QUM -CHLORO-2-METHOXY-9-ACRIDINYL)AMINE HETNAM QUM QUINACRINE MUSTARD FORMUL QUM C23 H28 Cl3 N3 O1 RESIDUE QUN 58 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H61 CONECT N1 2 C4 C7 CONECT C7 3 N1 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C5 C8 N2 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT CL 1 C11 CONECT O 2 C1 C14 CONECT C14 4 O H141 H142 H143 CONECT N2 3 C9 C15 HN21 CONECT C15 4 N2 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N3 H191 H192 CONECT N3 3 C19 C20 C21 CONECT C20 4 N3 C22 H201 H202 CONECT C21 4 N3 C23 H211 H212 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN21 1 N2 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET QUN 58 HETSYN QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-ME HETSYN 2 QUN THOXYACRIDINE HETNAM QUN QUINACRINE FORMUL QUN C23 H30 Cl1 N3 O1 RESIDUE QUO 59 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 C10 CONECT C8 3 N9 C7 H8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET QUO 59 HETNAM QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GU HETNAM 2 QUO ANOSINE-5'-MONOPHOSPHATE FORMUL QUO C17 H26 N5 O10 P1 RESIDUE QUS 20 CONECT C01 3 C02 O16 O17 CONECT C02 4 C01 C03 NP3 H02 CONECT C03 4 C02 N14 H031 H032 CONECT C04 3 N14 N15 O18 CONECT C05 3 N15 O19 O20 CONECT NP3 3 C02 HP31 HP32 CONECT N14 3 C03 C04 O20 CONECT N15 3 C04 C05 H15 CONECT O16 1 C01 CONECT O17 2 C01 H17 CONECT O18 1 C04 CONECT O19 1 C05 CONECT O20 2 C05 N14 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT HP31 1 NP3 CONECT HP32 1 NP3 CONECT H15 1 N15 CONECT H17 1 O17 END HET QUS 20 HETSYN QUS QUISQUALATE HETNAM QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PRO HETNAM 2 QUS PIONIC ACID FORMUL QUS C5 H7 N3 O5 RESIDUE QUV 180 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 C5M NAZ H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT NAZ 3 C6A CCI HNAZ CONECT CCI 3 NAZ NCJ OCK CONECT NCJ 3 CCI CCU HNCJ CONECT OCK 1 CCI CONECT CCL 3 CCM CCQ CCU CONECT CCM 3 CCL CCN HCM CONECT CCN 3 CCM CCO HCN CONECT CCO 3 CCN CCP HCO CONECT CCP 3 CCO CCQ HCP CONECT CCQ 3 CCL CCP CCR CONECT CCR 3 CCQ CCS HCR CONECT CCS 3 CCR CCT HCS CONECT CCT 3 CCS CCU HCT CONECT CCU 3 NCJ CCL CCT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HNAZ 1 NAZ CONECT HNCJ 1 NCJ CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT HCO 1 CCO CONECT HCP 1 CCP CONECT HCR 1 CCR CONECT HCS 1 CCS CONECT HCT 1 CCT END HET QUV 180 HETNAM QUV N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl) HETNAM 2 QUV amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctad HETNAM 3 QUV ecan-2-yl]hexacosanamide FORMUL QUV C61 H107 N3 O9 RESIDUE QUX 161 CONECT C1A 4 C2A O6A CAG H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A C6A O6A H5M CONECT O5M 2 C6A HO5M CONECT C6A 4 C5M O5M H6A H6AA CONECT O6A 2 C1A C5M CONECT CAG 4 C1A CAL HAG HAGA CONECT CAL 4 CAG CAM HAL HALA CONECT CAM 4 CAL CAN NBF HAM CONECT CAN 4 CAM CAO OBD HAN CONECT CAO 4 CAN CAP OBE HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB HBC HBCA HBCB CONECT OBD 2 CAN HOBD CONECT OBE 2 CAO HOBE CONECT NBF 3 CAM CBG HNBF CONECT CBG 3 NBF OBH CBI CONECT OBH 1 CBG CONECT CBI 4 CBG CBK HBI HBIA CONECT CBK 4 CBI CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB HCBA CONECT CCC 4 CCB CCD HCC HCCA CONECT CCD 4 CCC CCE HCD HCDA CONECT CCE 4 CCD CCF HCE HCEA CONECT CCF 4 CCE CCG HCF HCFA CONECT CCG 4 CCF CCH HCG HCGA CONECT CCH 4 CCG HCH HCHA HCHB CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M 1 C5M CONECT HO5M 1 O5M CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HNBF 1 NBF CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCHB 1 CCH END HET QUX 161 HETNAM QUX N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-t HETNAM 2 QUX rihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hex HETNAM 3 QUX acosanamide FORMUL QUX C51 H101 N1 O8 RESIDUE QUY 172 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 3 CAY OBA NBB CONECT OBA 1 CAZ CONECT NBB 3 CAZ CBC HNBB CONECT CBC 4 NBB CBD CBV HBC CONECT CBD 4 CBC OBE CBF HBD CONECT OBE 2 CBD HOBE CONECT CBF 4 CBD OBG CBH HBF CONECT OBG 2 CBF HOBG CONECT CBH 4 CBF CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT HBU HBUA HBUB CONECT CBV 4 CBC OBW HBV HBVA CONECT OBW 2 CBV CBX CONECT CBX 4 OBW OBY CBZ HBX CONECT OBY 2 CBX CCF CONECT CBZ 4 CBX OCA CCB HBZ CONECT OCA 2 CBZ HOCA CONECT CCB 4 CBZ OCC CCD HCB CONECT OCC 2 CCB HOCC CONECT CCD 4 CCB OCE CCF HCD CONECT OCE 2 CCD HOCE CONECT CCF 4 OBY CCD CDA HCF CONECT CDA 3 CCF NDA ODA CONECT NDA 3 CDA CDB HNDA CONECT ODA 1 CDA CONECT CDB 4 NDA CDC HDB HDBA CONECT CDC 3 CDB CDD CDH CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDE CDG HDF CONECT CDG 3 CDF CDH HDG CONECT CDH 3 CDC CDG HDH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HNBB 1 NBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOBE 1 OBE CONECT HBF 1 CBF CONECT HOBG 1 OBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBUB 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBX 1 CBX CONECT HBZ 1 CBZ CONECT HOCA 1 OCA CONECT HCB 1 CCB CONECT HOCC 1 OCC CONECT HCD 1 CCD CONECT HOCE 1 OCE CONECT HCF 1 CCF CONECT HNDA 1 NDA CONECT HDB 1 CDB CONECT HDBA 1 CDB CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF CONECT HDG 1 CDG CONECT HDH 1 CDH END HET QUY 172 HETNAM QUY (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3, HETNAM 2 QUY 4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethy HETNAM 3 QUY l)oxane-2-carboxamide FORMUL QUY C57 H104 N2 O9 RESIDUE QUZ 16 CONECT C01 3 C02 C10 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 N05 C09 CONECT N05 2 C04 C06 CONECT C06 3 N05 N07 H06 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H08 CONECT C09 3 C04 C08 C10 CONECT C10 3 C01 C09 H10 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H10 1 C10 END HET QUZ 16 HETNAM QUZ quinazoline FORMUL QUZ C8 H6 N2 RESIDUE QV4 108 CONECT C1Q 4 C2Q O5Q O4P H1Q CONECT C2Q 4 C1Q C3Q O2Q H2Q CONECT C3Q 4 C2Q C4Q O3Q H3Q CONECT C4Q 4 C3Q C5Q O4Q H4Q CONECT C5Q 4 C4Q C6Q O5Q H5Q CONECT C6Q 4 C5Q O6Q H6Q1 H6Q2 CONECT O2Q 2 C2Q HO2Q CONECT O3Q 2 C3Q HO3Q CONECT O4Q 2 C4Q HO4Q CONECT O5Q 2 C1Q C5Q CONECT O6Q 2 C6Q HO6Q CONECT C1P 4 C2P O5P O4B H1P CONECT C2P 4 C1P C3P O2P H2P CONECT C3P 4 C2P C4P O3P H3P CONECT C4P 4 C3P C5P O4P H4P CONECT C5P 4 C4P C6P O5P H5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C1Q C4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P HO6P CONECT C1B 4 C2B O5B O4T H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1P C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1S 4 C2S O5S O1T H1S CONECT C2S 4 C1S C3S O2S H2S CONECT C3S 4 C2S C4S O3S H3S CONECT C4S 4 C3S C5S N4S H4S CONECT C5S 4 C4S C6S O5S H5S CONECT C6S 4 C5S H6S1 H6S2 H6S3 CONECT O2S 2 C2S HO2S CONECT O3S 2 C3S HO3S CONECT O5S 2 C1S C5S CONECT N4S 3 C4S C1T HN4S CONECT C1T 4 N4S C2T C6T H1T CONECT C2T 4 C1T C3T O2T H2T CONECT C3T 4 C2T C4T O3T H3T CONECT C4T 4 C3T C5T O4T H4T CONECT C5T 3 C4T C6T C7T CONECT C6T 3 C1T C5T H6T CONECT C7T 4 C5T O7T H7T1 H7T2 CONECT O2T 2 C2T HO2T CONECT O3T 2 C3T HO3T CONECT O4T 2 C1B C4T CONECT O7T 2 C7T HO7T CONECT O1T 2 C1S HO1T CONECT H1Q 1 C1Q CONECT H2Q 1 C2Q CONECT H3Q 1 C3Q CONECT H4Q 1 C4Q CONECT H5Q 1 C5Q CONECT H6Q1 1 C6Q CONECT H6Q2 1 C6Q CONECT HO2Q 1 O2Q CONECT HO3Q 1 O3Q CONECT HO4Q 1 O4Q CONECT HO6Q 1 O6Q CONECT H1P 1 C1P CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H4P 1 C4P CONECT H5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO6P 1 O6P CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT H3S 1 C3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H6S1 1 C6S CONECT H6S2 1 C6S CONECT H6S3 1 C6S CONECT HO2S 1 O2S CONECT HO3S 1 O3S CONECT HN4S 1 N4S CONECT H1T 1 C1T CONECT H2T 1 C2T CONECT H3T 1 C3T CONECT H4T 1 C4T CONECT H6T 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT HO2T 1 O2T CONECT HO3T 1 O3T CONECT HO7T 1 O7T CONECT HO1T 1 O1T END HET QV4 108 HETNAM QV4 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosy HETNAM 2 QV4 l-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyr HETNAM 3 QV4 anosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-e HETNAM 4 QV4 n-1-yl]amino}-alpha-D-glucopyranose FORMUL QV4 C31 H53 N1 O23 RESIDUE QV6 71 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAZ HAB HABA HABB CONECT CAC 4 CBA HAC HACA HACB CONECT CAD 4 CBB HAD HADA HADB CONECT CAE 4 CBC HAE HAEA HAEB CONECT OAF 1 CBJ CONECT OAG 1 CBK CONECT OAH 2 SBP HOAH CONECT OAI 1 SBP CONECT OAJ 2 SBQ HOAJ CONECT OAK 1 SBQ CONECT OAL 1 SBP CONECT OAM 1 SBQ CONECT CAN 3 CAO CAR HAN CONECT CAO 3 CAN CAS HAO CONECT CAP 3 CAQ CBE HAP CONECT CAQ 3 CAP CBF HAQ CONECT CAR 3 CAN CBL HAR CONECT CAS 3 CAO CBM HAS CONECT CAT 3 CAY CBA HAT CONECT CAU 3 CAZ CBB HAU CONECT CAV 3 CBD CBH HAV CONECT NAW 3 CBD CBE HNAW CONECT NAX 3 CBF CBG HNAX CONECT CAY 3 CAA CAT CBD CONECT CAZ 3 CAB CAU CBG CONECT CBA 3 CAC CAT CBH CONECT CBB 3 CAD CAU CBI CONECT CBC 3 CAE CBG CBI CONECT CBD 3 CAV NAW CAY CONECT CBE 3 CAP NAW CBN CONECT CBF 3 CAQ NAX CBO CONECT CBG 3 NAX CAZ CBC CONECT CBH 3 CAV CBA SBP CONECT CBI 3 CBB CBC SBQ CONECT CBJ 3 OAF CBL CBN CONECT CBK 3 OAG CBM CBO CONECT CBL 3 CAR CBJ CBM CONECT CBM 3 CAS CBK CBL CONECT CBN 3 CBE CBJ CBO CONECT CBO 3 CBF CBK CBN CONECT SBP 4 OAH OAI OAL CBH CONECT SBQ 4 OAJ OAK OAM CBI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAH 1 OAH CONECT HOAJ 1 OAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET QV6 71 HETNAM QV6 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9, HETNAM 2 QV6 10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenes HETNAM 3 QV6 ulfonic acid FORMUL QV6 C31 H28 N2 O8 S2 RESIDUE QV7 59 CONECT OAA 2 SBN HOAA CONECT OAB 1 SBN CONECT OAC 2 SBO HOAC CONECT OAD 1 SBO CONECT OAE 1 SBP CONECT OAF 1 SBP CONECT OAG 2 SBQ HOAG CONECT OAH 1 SBQ CONECT OAI 2 CBE HOAI CONECT OAJ 1 SBN CONECT OAK 1 SBO CONECT OAL 2 SBP HOAL CONECT OAM 1 SBQ CONECT CAN 3 CAQ CBD HAN CONECT CAO 3 CAR CBC HAO CONECT CAP 3 CAS CBC HAP CONECT CAQ 3 CAN CBF HAQ CONECT CAR 3 CAO CBG HAR CONECT CAS 3 CAP CBG HAS CONECT CAT 3 CAU CBH HAT CONECT CAU 3 CAT CBM HAU CONECT CAV 3 CBD CBI HAV CONECT CAW 3 CBH CBL HAW CONECT CAX 3 CBJ CBL HAX CONECT NAY 2 NAZ CBC CONECT NAZ 2 NAY CBD CONECT NBA 2 NBB CBF CONECT NBB 2 NBA CBK CONECT CBC 3 CAO CAP NAY CONECT CBD 3 CAN CAV NAZ CONECT CBE 3 OAI CBJ CBK CONECT CBF 3 CAQ NBA CBI CONECT CBG 3 CAR CAS SBN CONECT CBH 3 CAT CAW SBO CONECT CBI 3 CAV CBF SBP CONECT CBJ 3 CAX CBE SBQ CONECT CBK 3 NBB CBE CBM CONECT CBL 3 CAW CAX CBM CONECT CBM 3 CAU CBK CBL CONECT SBN 4 OAA OAB OAJ CBG CONECT SBO 4 OAC OAD OAK CBH CONECT SBP 4 OAE OAF OAL CBI CONECT SBQ 4 OAG OAH OAM CBJ CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HOAG 1 OAG CONECT HOAI 1 OAI CONECT HOAL 1 OAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET QV7 59 HETSYN QV7 Ponceau S HETNAM QV7 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazeny HETNAM 2 QV7 l]phenyl}diazenyl]naphthalene-2,7-disulfonic acid FORMUL QV7 C22 H16 N4 O13 S4 RESIDUE QV8 40 CONECT OAA 1 CAU CONECT OAB 1 CAV CONECT OAC 1 SBA CONECT OAD 2 SBA HOAD CONECT OAE 1 SBA CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAJ CAM HAI CONECT CAJ 3 CAI CAN HAJ CONECT CAK 3 CAG CAR HAK CONECT CAL 3 CAH CAR HAL CONECT CAM 3 CAI CAW HAM CONECT CAN 3 CAJ CAX HAN CONECT CAO 3 CAS CAT HAO CONECT CAP 3 CAS CAY HAP CONECT NAQ 3 CAR CAT HNAQ CONECT CAR 3 CAK CAL NAQ CONECT CAS 3 CAO CAP SBA CONECT CAT 3 CAO NAQ CAZ CONECT CAU 3 OAA CAW CAY CONECT CAV 3 OAB CAX CAZ CONECT CAW 3 CAM CAU CAX CONECT CAX 3 CAN CAV CAW CONECT CAY 3 CAP CAU CAZ CONECT CAZ 3 CAT CAV CAY CONECT SBA 4 OAC OAD OAE CAS CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET QV8 40 HETSYN QV8 Acid blue 25 HETNAM QV8 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sul HETNAM 2 QV8 fonic acid FORMUL QV8 C20 H13 N1 O5 S1 RESIDUE QWE 82 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N11 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N11 3 C C21 C61 CONECT C21 4 N11 C31 C1' H21 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C21 C2' H1'1 H1'2 CONECT C2' 4 C1' C2'1 H2'1 H2'2 CONECT S1 2 C52 C22 CONECT O2 1C2'1 CONECT C52 3 S1 C42 H5 CONECT C22 3 S1 C2'1 N3 CONECT C2'1 3 C2' O2 C22 CONECT C42 3 C52 N3 H43 CONECT N3 2 C22 C42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C52 CONECT H43 1 C42 END HET QWE 82 HETSYN QWE RWJ-50215 HETNAM QWE amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo HETNAM 2 QWE nyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)p HETNAM 3 QWE ropyl]piperidin-1-yl}pentyl]amino}methaniminium FORMUL QWE C29 H40 N7 O4 S2 1+ RESIDUE QWI 50 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C15 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C70 H11 CONECT C15 4 C8 C70 H151 H152 CONECT C17 4 C18 N1 H171 H172 CONECT C18 4 C17 C70 H181 H182 CONECT C20 4 C21 N1 H201 H202 CONECT C21 4 C20 C70 H211 H212 CONECT C22 3 N23 C31 N1 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT C70 4 N11 C15 C18 C21 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C22 C26 N30 CONECT N1 3 C17 C20 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 END HET QWI 50 HETNAM QWI 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE FORMUL QWI C20 H24 N6 RESIDUE QX 19 CONECT N1 2 C2 C10 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C9 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 N4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT C11 3 C2 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 O13 END HET QX 19 HETNAM QX QUINOXALINE-2-CARBOXYLIC ACID FORMUL QX C9 H6 N2 O2 RESIDUE QY9 18 CONECT CAA 4 CAI HAA HAAA HAAB CONECT OAB 1 CAI CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAE CAJ HAG CONECT OAH 2 CAI CAJ CONECT CAI 3 CAA OAB OAH CONECT CAJ 3 CAF CAG OAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET QY9 18 HETNAM QY9 phenyl acetate FORMUL QY9 C8 H8 O2 RESIDUE QYT 25 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C7 3 C6 N9 O10 CONECT C11 3 S8 N9 O12 CONECT C13 3 C14 N18 C4 CONECT C14 3 C1 C13 N15 CONECT C16 3 N15 C17 H16 CONECT N18 2 C13 C17 CONECT C4 3 C3 C13 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C7 C5 S8 CONECT S8 2 C11 C6 CONECT N9 3 C7 C11 HN9 CONECT O10 1 C7 CONECT O12 1 C11 CONECT N15 2 C14 C16 CONECT C17 3 C16 N18 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H17 1 C17 END HET QYT 25 HETSYN QYT 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE HETNAM QYT (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4- HETNAM 2 QYT DIONE FORMUL QYT C12 H7 N3 O2 S1 RESIDUE QZN 46 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH CAJ H6 H7 CONECT CAJ 4 CAI CAK H8 H9 CONECT CAK 4 CAJ CAL H10 H11 CONECT CAL 4 CAK CAM H12 H13 CONECT CAM 4 CAL CAN H14 H15 CONECT CAN 4 CAM CAO H16 H17 CONECT CAO 4 CAN CAR H18 H19 CONECT CAR 3 CAO NAP NAV CONECT NAP 2 CAR CAT CONECT CAT 3 NAP CAG CAU CONECT CAG 3 CAT CAQ H20 CONECT CAQ 3 CAG CL CAE CONECT CL 1 CAQ CONECT CAE 3 CAQ CAF H21 CONECT CAF 3 CAE CAU H22 CONECT CAU 3 CAT CAF CAS CONECT CAS 3 CAU OAC NAV CONECT OAC 1 CAS CONECT NAV 3 CAR CAS NAB CONECT NAB 3 NAV H23 H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAG CONECT H21 1 CAE CONECT H22 1 CAF CONECT H23 1 NAB CONECT H24 1 NAB END HET QZN 46 HETNAM QZN 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one FORMUL QZN C17 H24 Cl1 N3 O1 RESIDUE R 53 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N6 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET R 53 HETNAM R 2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE FORMUL R C18 H22 N5 O7 P1 RESIDUE R00 48 CONECT N 3 C1 H1 H2 CONECT C1 4 N C2 C3 H CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 H14 CONECT C11 4 N2 C C13 H15 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C13 4 C11 C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT HXT 1 OXT CONECT H2 1 N END HET R00 48 HETNAM R00 N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylala HETNAM 2 R00 nine FORMUL R00 C19 H24 N2 O3 RESIDUE R01 49 CONECT C1G 3 C1 C2G C6G CONECT C1 3 C1G O2 C4A CONECT O2 1 C1 CONECT C4A 3 C1 C3A C5A CONECT C3A 3 C4A C2A H6 CONECT C2A 3 C3A C1A H5 CONECT C1A 3 C2A C6A C1B CONECT C2B 3 C3B C1B H15 CONECT C3B 3 C2B C4B H16 CONECT C4B 3 C3B C1C C5B CONECT C1C 4 C4B N1D H201 H202 CONECT C5B 3 C4B C6B H18 CONECT C6B 3 C5B C1B H19 CONECT N1D 3 C1C C1F C1E CONECT C1F 4 N1D H271 H272 H273 CONECT C1E 4 N1D C2E H251 H252 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E H291 H292 CONECT C6A 3 C1A C5A H3 CONECT C5A 3 C4A C6A H2 CONECT C2G 3 C1G C3G H13 CONECT C3G 3 C2G C4G H12 CONECT C4G 3 C3G BR27 C5G CONECT C1B 3 C1A C2B C6B CONECT BR27 1 C4G CONECT C5G 3 C4G C6G H10 CONECT C6G 3 C1G C5G H9 CONECT H6 1 C3A CONECT H5 1 C2A CONECT H15 1 C2B CONECT H16 1 C3B CONECT H201 1 C1C CONECT H202 1 C1C CONECT H18 1 C5B CONECT H19 1 C6B CONECT H271 1 C1F CONECT H272 1 C1F CONECT H273 1 C1F CONECT H251 1 C1E CONECT H252 1 C1E CONECT H26 1 C2E CONECT H291 1 C3E CONECT H292 1 C3E CONECT H3 1 C6A CONECT H2 1 C5A CONECT H13 1 C2G CONECT H12 1 C3G CONECT H10 1 C5G CONECT H9 1 C6G END HET R01 49 HETNAM R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4- HETNAM 2 R01 BROMOPHENYL)METHANONE FORMUL R01 C24 H22 Br1 N1 O1 RESIDUE R02 54 CONECT C1G 3 C1 C6G C2G CONECT C1 3 C1G O2 C1A CONECT O2 1 C1 CONECT C1A 3 C1 C2A C6A CONECT C2A 3 C1A C3A H6 CONECT C3A 3 C2A C4A H5 CONECT C4A 3 C3A O1B C5A CONECT O1B 2 C4A C2B CONECT C2B 4 O1B C3B H151 H152 CONECT C3B 4 C2B C5B C4B H16 CONECT C5B 4 C3B C4B H171 H172 CONECT C2F 4 C1F C3F H191 H192 CONECT C1F 4 C2F N1D C3F H20 CONECT N1D 3 C1F C1C C1E CONECT C1C 4 N1D C4B H271 H272 CONECT C1E 4 N1D C2E H251 H252 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E H291 H292 CONECT C5A 3 C4A C6A H3 CONECT C6A 3 C1A C5A H2 CONECT C6G 3 C1G C5G H13 CONECT C5G 3 C6G C4G H12 CONECT C4G 3 C5G BR25 C3G CONECT BR25 1 C4G CONECT C3G 3 C4G C2G H10 CONECT C4B 4 C3B C5B C1C H4B CONECT C3F 4 C2F C1F H3F1 H3F2 CONECT C2G 3 C1G C3G H9 CONECT H6 1 C2A CONECT H5 1 C3A CONECT H151 1 C2B CONECT H152 1 C2B CONECT H16 1 C3B CONECT H171 1 C5B CONECT H172 1 C5B CONECT H191 1 C2F CONECT H192 1 C2F CONECT H20 1 C1F CONECT H271 1 C1C CONECT H272 1 C1C CONECT H251 1 C1E CONECT H252 1 C1E CONECT H26 1 C2E CONECT H291 1 C3E CONECT H292 1 C3E CONECT H3 1 C5A CONECT H2 1 C6A CONECT H13 1 C6G CONECT H12 1 C5G CONECT H10 1 C3G CONECT H4B 1 C4B CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H9 1 C2G END HET R02 54 HETNAM R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPR HETNAM 2 R02 OPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE FORMUL R02 C24 H26 Br1 N1 O2 RESIDUE R03 59 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C N1C C3P CONECT N1C 3 C7P N2C C1E CONECT N2C 2 N1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT BR27 1 C4D CONECT C1E 4 N1C H1E1 H1E2 H1E3 CONECT C1F 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1F1 1 C1F CONECT H1F2 1 C1F CONECT H1F3 1 C1F END HET R03 59 HETNAM R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]O HETNAM 2 R03 XY}HEXYL)-N-METHYLAMINE FORMUL R03 C24 H30 Br1 N3 O1 RESIDUE R04 51 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O H4B1 H4B2 CONECT O 2 C4B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C N1C C3P CONECT N1C 3 C7P N2C C1E CONECT N2C 2 N1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C F CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT F 1 C5C CONECT BR27 1 C4D CONECT C1E 4 N1C H1E1 H1E2 H1E3 CONECT C1F 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1F1 1 C1F CONECT H1F2 1 C1F CONECT H1F3 1 C1F END HET R04 51 HETNAM R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H HETNAM 2 R04 -INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE FORMUL R04 C22 H23 Br1 F1 N3 O1 RESIDUE R10 26 CONECT O2 2 C5 HC CONECT C5 3 O2 O1 C4 CONECT O1 1 C5 CONECT O3 2 C4 HB CONECT C3 4 O4 C2 C4 H3 CONECT O4 2 C3 H4 CONECT C2 4 C3 O5 C1 H2 CONECT O5 2 C2 H5 CONECT C1 4 C2 O6 H1C1 H1C2 CONECT C4 4 C5 O3 C3 HA CONECT O6 2 C1 P1 CONECT P1 4 O6 O9 O7 O8 CONECT O9 1 P1 CONECT O7 2 P1 H7 CONECT O8 2 P1 H8 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H5 1 O5 CONECT H3 1 C3 CONECT H4 1 O4 CONECT HA 1 C4 CONECT HB 1 O3 CONECT HC 1 O2 END HET R10 26 HETNAM R10 5-O-phosphono-D-ribonic acid FORMUL R10 C5 H11 O9 P1 RESIDUE R11 57 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N 3 C5 C HN CONECT C 4 N C8 H1C H2C CONECT N3 2 C8 C7A CONECT C8 3 C N3 N9 CONECT N9 3 C8 C3A C14 CONECT C3A 3 N9 C7A C10 CONECT C7A 3 N3 C3A C13 CONECT C10 3 C3A C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 C9 CONECT C13 3 C7A C12 H13C CONECT C14 4 N9 H141 H142 H143 CONECT C9 4 C12 N4 HC91 HC92 CONECT N4 3 C9 C15 C18 CONECT C15 3 N4 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C19 CONECT C18 3 N4 C17 C22 CONECT C19 3 C17 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C18 C21 H22C CONECT C23 4 C15 H231 H232 H233 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET R11 57 HETNAM R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-B HETNAM 2 R11 ENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE FORMUL R11 C25 H25 N7 RESIDUE R12 47 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H2 CONECT C7 3 C4 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O2 O3 CONECT C18 4 C13 H9 H10 H11 CONECT C19 4 C9 H12 H13 H14 CONECT C20 4 C5 H15 H16 H17 CONECT C23 4 C3 H18 H19 H20 CONECT O1 2 C1 H21 CONECT O2 1 C15 CONECT O3 2 C15 H22 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 O1 CONECT H22 1 O3 CONECT C16 4 C2 H1 H23 H24 CONECT H1 1 C16 CONECT H23 1 C16 CONECT H24 1 C16 END HET R12 47 HETNAM R12 (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-d HETNAM 2 R12 imethylnona-2,4,6,8-tetraenoic acid FORMUL R12 C20 H24 O3 RESIDUE R13 55 CONECT C1 4 C2 C10 C20 C21 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 3 C8 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O1 O2 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C1 H201 H202 H203 CONECT C21 4 C1 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 C15 H231 H232 H233 CONECT O1 1 C17 CONECT O2 2 C17 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO2 1 O2 END HET R13 55 HETNAM R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 R13 THALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID FORMUL R13 C23 H30 O2 RESIDUE R14 103 CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAD 4 CBA HAD HADA HADB CONECT OAE 1 CBM CONECT OAF 1 CBN CONECT CAG 3 CAI CAK HAG CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAG CBO HAI CONECT CAJ 3 CAH CBP HAJ CONECT CAK 3 CAG CBQ HAK CONECT CAL 3 CAH CBR HAL CONECT CAM 3 CAO CBS HAM CONECT CAN 3 CAP CBT HAN CONECT CAO 3 CAM CBW HAO CONECT CAP 3 CAN CBX HAP CONECT CAQ 3 CBO CBQ HAQ CONECT CAR 3 CBP CBR HAR CONECT CAS 3 CBS CBY HAS CONECT CAT 3 CBT CBZ HAT CONECT CAU 3 CBW CBX HAU CONECT CAV 3 CBU NCC HAV CONECT CAW 3 CBV NCD HAW CONECT CAX 4 CAA NCA HAX HAXA CONECT CAY 4 CAB NCA HAY HAYA CONECT CAZ 4 CAC NCB HAZ HAZA CONECT CBA 4 CAD NCB HBA HBAA CONECT CBB 4 CBD CBM HBB HBBA CONECT CBC 4 CBE CBN HBC HBCA CONECT CBD 4 CBB NCA HBD HBDA CONECT CBE 4 CBC NCB HBE HBEA CONECT NBF 2 NBH CBU CONECT NBG 2 NBI CBV CONECT NBH 2 NBF NCC CONECT NBI 2 NBG NCD CONECT NBJ 2 CBY CBZ CONECT NBK 3 CBM CBO HNBK CONECT NBL 3 CBN CBP HNBL CONECT CBM 3 OAE CBB NBK CONECT CBN 3 OAF CBC NBL CONECT CBO 3 CAI CAQ NBK CONECT CBP 3 CAJ CAR NBL CONECT CBQ 3 CAK CAQ CBU CONECT CBR 3 CAL CAR CBV CONECT CBS 3 CAM CAS NCC CONECT CBT 3 CAN CAT NCD CONECT CBU 3 CAV NBF CBQ CONECT CBV 3 CAW NBG CBR CONECT CBW 3 CAO CAU CBY CONECT CBX 3 CAP CAU CBZ CONECT CBY 3 CAS NBJ CBW CONECT CBZ 3 CAT NBJ CBX CONECT NCA 3 CAX CAY CBD CONECT NCB 3 CAZ CBA CBE CONECT NCC 3 CAV NBH CBS CONECT NCD 3 CAW NBI CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HNBK 1 NBK CONECT HNBL 1 NBL END HET R14 103 HETSYN R14 triazole-acridine conjugate HETNAM R14 N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbe HETNAM 2 R14 nzene-3,1-diyl)]bis[3-(diethylamino)propanamide] FORMUL R14 C43 H47 N11 O2 RESIDUE R15 61 CONECT S1 4 N5 C9 O11 O14 CONECT S2 4 N3 C10 O12 O13 CONECT N3 3 S2 C8 H3 CONECT N5 3 S1 C7 H5 CONECT C7 3 N5 O19 N21 CONECT C8 3 N3 O20 N22 CONECT C9 3 S1 C15 C27 CONECT C10 3 S2 C17 C29 CONECT O11 1 S1 CONECT O12 1 S2 CONECT O13 1 S2 CONECT O14 1 S1 CONECT C15 3 C9 C23 H15 CONECT C17 3 C10 C24 H17 CONECT O19 1 C7 CONECT O20 1 C8 CONECT N21 3 C7 C38 H21 CONECT N22 3 C8 C35 H22 CONECT C23 3 C15 CL25 C41 CONECT C24 3 C17 CL26 C43 CONECT CL25 1 C23 CONECT CL26 1 C24 CONECT C27 3 C9 C31 H27 CONECT C29 3 C10 C33 H29 CONECT C31 3 C27 C41 H31 CONECT C33 3 C29 C43 H33 CONECT C41 3 C23 C31 H41 CONECT C43 3 C24 C33 H43 CONECT C35 4 N22 C45 H351 H352 CONECT C38 4 N21 C48 H381 H382 CONECT C45 4 C35 C51 H451 H452 CONECT C48 4 C38 C54 H481 H482 CONECT C51 4 C45 C57 H511 H512 CONECT C54 4 C48 C57 H541 H542 CONECT C57 4 C51 C54 H571 H572 CONECT H5 1 N5 CONECT H3 1 N3 CONECT H21 1 N21 CONECT H22 1 N22 CONECT H15 1 C15 CONECT H27 1 C27 CONECT H17 1 C17 CONECT H29 1 C29 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H571 1 C57 CONECT H572 1 C57 END HET R15 61 HETNAM R15 N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesu HETNAM 2 R15 lfonamide) FORMUL R15 C21 H26 Cl2 N4 O6 S2 RESIDUE R16 50 CONECT C27 4 C28 H271 H272 H273 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET R16 50 HETNAM R16 HEXADECANE FORMUL R16 C16 H34 RESIDUE R17 48 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O5B H4B1 H4B2 CONECT O5B 2 C4B C6C CONECT C6C 3 O5B C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C O1C C3P CONECT O1C 2 C7P C2C CONECT C2C 3 O1C C3C H2C CONECT C3C 3 C2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C2D C6D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C3D C5D BR25 CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D H6D CONECT BR25 1 C4D CONECT C1E 4 N1 H1E1 H1E2 H1E3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H7C 1 C7C CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E END HET R17 48 HETNAM R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2- HETNAM 2 R17 ENYL}-METHYL-AMINE FORMUL R17 C22 H22 Br1 N1 O2 RESIDUE R18 45 CONECT C1 4 C2 C10 H12A H11A CONECT C2 4 C1 C3 H22 H21 CONECT C3 3 C2 C4 O83 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C1 C5 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C13 C16 C27 O97 CONECT C18 4 C13 H183 H182 H181 CONECT C27 4 C17 H273 H272 H271 CONECT O83 1 C3 CONECT O97 2 C17 H97 CONECT H12A 1 C1 CONECT H11A 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H4 1 C4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H97 1 O97 END HET R18 45 HETSYN R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA HETSYN 2 R18 -4,9,11-TRIEN-3-ONE; R1881 HETNAM R18 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE FORMUL R18 C19 H24 O2 RESIDUE R19 56 CONECT C2A 3 C1A C3A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1E C1B CONECT C1E 4 N1 H1E1 H1E2 H1E3 CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O7B H6B1 H6B2 CONECT O7B 2 C6B C6C CONECT C6C 3 O7B C5C C7C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3P H4C CONECT C3P 3 C4C C3C C7P CONECT C3C 3 C3P C1D C2C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D BR27 C3D CONECT BR27 1 C4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C2C 3 C3C O1C H2C CONECT O1C 2 C2C C7P CONECT C7P 3 C3P O1C C7C CONECT C7C 3 C6C C7P H7C CONECT C3A 3 C2A H3A1 H3A2 CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H2C 1 C2C CONECT H7C 1 C7C CONECT H3A1 1 C3A CONECT H3A2 1 C3A END HET R19 56 HETNAM R19 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL- HETNAM 2 R19 }-METHYL-AMIN FORMUL R19 C24 H28 Br1 N1 O2 RESIDUE R1A 40 CONECT OXT 2 C HXT CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 HE2 HE3 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H91 H92 H93 CONECT C8 4 C2 H81 H82 H83 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C7 C6 N1 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT O 1 C CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET R1A 40 HETSYN R1A S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) HETSYN 2 R1A CYSTEINE HETNAM R1A 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM HETNAM 2 R1A -3-YL)METHYL]DISULFANYL}-D-ALANINE FORMUL R1A C12 H21 N2 O3 S2 1+ RESIDUE R1B 37 CONECT O1 1 N1 CONECT N1 3 O1 C2 C5 CONECT C2 4 N1 C8 C9 C3 CONECT C8 4 C2 H2 H3 H4 CONECT C9 4 C2 H5 H6 H7 CONECT C5 4 N1 C7 C6 C4 CONECT C7 4 C5 H8 H9 H10 CONECT C6 4 C5 H11 H12 H13 CONECT C4 3 C5 C10 C3 CONECT C10 4 C4 H14 H15 H16 CONECT C3 3 C2 C4 CE CONECT CE 4 C3 SD H17 H18 CONECT SD 2 CE S1 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 CE CONECT H18 1 CE CONECT S1 4 SD C11 O2 O3 CONECT C11 4 S1 H19 H20 H21 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 END HET R1B 37 HETNAM R1B S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol- HETNAM 2 R1B 3-yl)methyl] methanesulfonothioate FORMUL R1B C11 H20 N1 O3 S2 RESIDUE R1C 71 CONECT N5 2 RH C21 CONECT N6 2 RH C22 CONECT C21 3 N5 C22 C38 CONECT C22 3 N6 C21 C23 CONECT C23 3 C22 C24 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C31 C33 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C21 C33 C37 CONECT N1 3 RH C1 C5 CONECT N2 3 RH C6 C10 CONECT N3 3 RH C11 C15 CONECT N4 3 RH C16 C20 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 H20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET R1C 71 HETSYN R1C DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequ HETSYN 2 R1C inone diimine HETNAM R1C bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-di HETNAM 2 R1C iminato(2-)-kappa~2~N,N']rhodium(4+) FORMUL R1C C38 H26 N6 Rh1 4+ RESIDUE R1F 44 CONECT SD 2 CE S1 CONECT CE 4 SD C3 H8 H9 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H10 H11 H12 CONECT C8 4 C2 H13 H14 H15 CONECT N1 3 C2 O1 C5 CONECT O1 1 N1 CONECT C4 3 C3 C5 C10 CONECT C5 4 N1 C4 C6 C7 CONECT C6 4 C5 H17 H18 H19 CONECT C7 4 C5 H20 H21 H22 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H23 CONECT C12 3 C11 C13 H24 CONECT C13 3 C12 C14 H25 CONECT C14 3 C13 C15 H26 CONECT C15 3 C10 C14 H27 CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT S1 4 SD C16 O2 O3 CONECT C16 4 S1 H1 H2 H3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 END HET R1F 44 HETNAM R1F S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H- HETNAM 2 R1F pyrrol-3-yl)methyl] methanesulfonothioate FORMUL R1F C16 H22 N1 O3 S2 RESIDUE R1P 25 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' O1' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O1' 2 C1' P CONECT P 4 O1' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET R1P 25 HETNAM R1P RIBOSE-1-PHOSPHATE FORMUL R1P C5 H11 O8 P1 RESIDUE R1T 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' C3 H7'1 H7'2 CONECT C3 3 C7' C2 C4 CONECT C2 3 C3 S1 CP1 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 C3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CP1 4 C2 CP2 OP1 H1 CONECT CP2 4 CP1 HP21 HP22 HP23 CONECT OP1 2 CP1 HP1 CONECT HP1 1 OP1 CONECT H1 1 CP1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP23 1 CP2 END HET R1T 52 HETSYN R1T 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP HETNAM R1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1 HETNAM 2 R1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP HETNAM 3 R1T HOSPHATE FORMUL R1T C15 H23 N3 O8 P2 S1 RESIDUE R1X 19 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' H1' H1'A CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET R1X 19 HETSYN R1X 1-deoxyribose HETNAM R1X 1,4-anhydro-D-ribitol FORMUL R1X C5 H10 O4 RESIDUE R1Z 73 CONECT N7 3 RU1 C29 C33 CONECT C29 3 N7 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 N7 C32 C34 CONECT C34 3 C33 N8 C35 CONECT N8 3 RU1 C34 C38 CONECT C38 3 N8 C37 H381 CONECT C37 3 C38 C36 H371 CONECT C36 3 C37 C35 H361 CONECT C35 3 C34 C36 H351 CONECT N6 3 RU1 C28 C24 CONECT C28 3 N6 C27 H281 CONECT C27 3 C28 C26 H271 CONECT C26 3 C27 C25 H261 CONECT C25 3 C26 C24 H251 CONECT C24 3 N6 C25 C23 CONECT C23 3 C24 N5 C22 CONECT N5 3 RU1 C23 C19 CONECT C19 3 N5 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C23 C21 H221 CONECT C10 3 C11 C9 H101 CONECT C11 3 C10 N4 C6 CONECT N4 2 C11 C12 CONECT C12 3 N4 C1 C5 CONECT C1 3 C12 C13 C2 CONECT C13 3 C1 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 N1 H151 CONECT N1 3 RU1 C15 C2 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 N2 CONECT C9 3 C10 C8 H91 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C6 H71 CONECT C6 3 C11 C7 N3 CONECT N3 2 C6 C5 CONECT C5 3 C12 N3 C4 CONECT C4 3 C3 C5 C18 CONECT C18 3 C4 C17 H181 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 N2 H161 CONECT N2 3 RU1 C3 C16 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H381 1 C38 CONECT H371 1 C37 CONECT H361 1 C36 CONECT H351 1 C35 CONECT H281 1 C28 CONECT H271 1 C27 CONECT H261 1 C26 CONECT H251 1 C25 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H91 1 C9 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H161 1 C16 END HET R1Z 73 HETNAM R1Z Delta-[Ru(bpy)2dppz]2+ FORMUL R1Z C38 H26 N8 Ru1 RESIDUE R20 21 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 N9 H5 CONECT C7 3 C3 C11 C12 CONECT C8 3 C4 C11 H8 CONECT C11 3 C7 C8 H11 CONECT C12 4 C7 H121 H122 H123 CONECT N6 2 C2 N10 CONECT N9 3 C5 N10 HN9 CONECT N10 2 N6 N9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 END HET R20 21 HETNAM R20 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE FORMUL R20 C9 H9 N3 RESIDUE R21 41 CONECT CL 1 CAL CONECT OAA 1 SAJ CONECT OAB 2 CAC HOAB CONECT CAC 3 OAB CAD CAL CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAN HAE CONECT OAF 1 CAP CONECT CAG 3 CAH CAT HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH SAJ CAV CONECT SAJ 4 OAA CAI NAK OAW CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CL CAC CAM CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAE CAM CAO CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 3 OAF CAO NAQ CONECT NAQ 3 CAP CAR HNAQ CONECT CAR 4 NAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 CAG CAS CAU CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAI CAU HAV CONECT OAW 1 SAJ CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAV 1 CAV END HET R21 41 HETSYN R21 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)ac HETSYN 2 R21 etamide HETNAM R21 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)et HETNAM 2 R21 hyl]acetamide FORMUL R21 C16 H17 Cl1 N2 O4 S1 RESIDUE R22 46 CONECT C1' 3 C2' C6' O7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C8' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' H6' CONECT O7' 2 C1' C4 CONECT C8' 4 C3' H8'1 H8'2 H8'3 CONECT C9' 4 C5' H9'1 H9'2 H9'3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 O8 CONECT C3 3 C2 C4 I9 CONECT C4 3 O7' C3 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 H71 H72 H73 CONECT O8 1 C2 CONECT I9 1 C3 CONECT C10 4 C5 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H121 H122 CONECT C13 3 C12 O14 C17 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN1 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET R22 46 HETNAM R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETH HETNAM 2 R22 YL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE FORMUL R22 C20 H20 I1 N1 O3 S1 RESIDUE R23 64 CONECT C4E 4 C5E C3E H4E1 H4E2 CONECT C5E 4 C4E C6E H5E1 H5E2 CONECT C6E 4 C5E N1E H6E1 H6E2 CONECT N1E 3 C6E C2E C1D CONECT C2E 4 N1E C3E H2E1 H2E2 CONECT C3E 4 C4E C2E H3E1 H3E2 CONECT C1D 4 N1E C4C H1D1 H1D2 CONECT C4C 3 C1D C3C C5C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C3C C1C H2C CONECT C1C 3 C2C C6C C4B CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C4C C6C H5C CONECT C4B 4 C1C C3B C5B H4B CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 4 C2B C6B N4 H1B CONECT C6B 4 C1B C5B H6B1 H6B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT N4 3 C1B C1 C1A CONECT C1 3 N4 O3 O2 CONECT O3 2 C1 C1F CONECT C1F 3 O3 C6F C2F CONECT C6F 3 C1F C5F H6F CONECT C5F 3 C6F C4F H5F CONECT C4F 3 C5F C3F CL31 CONECT C3F 3 C4F C2F H3F CONECT C2F 3 C1F C3F H2F CONECT C1A 4 N4 H1A1 H1A2 H1A3 CONECT O2 1 C1 CONECT CL31 1 C4F CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4B 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6F 1 C6F CONECT H5F 1 C5F CONECT H3F 1 C3F CONECT H2F 1 C2F CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A END HET R23 64 HETNAM R23 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]- HETNAM 2 R23 CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER FORMUL R23 C26 H33 Cl1 N2 O2 RESIDUE R24 69 CONECT C1 3 C2 C4 N38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 N7 CONECT C8 3 C5 C10 N9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 N7 H11 CONECT C12 3 C13 N9 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 H15 CONECT N38 3 C1 O40 O39 CONECT O40 1 N38 CONECT O39 1 N38 CONECT N7 2 C6 C11 CONECT N9 3 C8 C12 HN9 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 H16 CONECT N18 3 C14 C19 HN18 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 3 N21 C26 N23 CONECT C26 3 C22 C25 H26 CONECT C25 3 C26 C27 N24 CONECT C27 4 C25 C29 C30 C28 CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT C28 4 C27 H28 H28A H28B CONECT N24 2 C25 N23 CONECT N23 3 C22 N24 C31 CONECT C31 3 N23 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 C35 CONECT C37 4 C34 H37 H37A H37B CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H35 1 C35 CONECT H36 1 C36 END HET R24 69 HETNAM R24 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 R24 3-[(6-nitroquinolin-4-yl)amino]phenyl}urea FORMUL R24 C30 H29 N7 O3 RESIDUE R2B 17 CONECT C1' 3 O4' C2' H1'1 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO'5 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 3 C1' C3' O2' CONECT O2' 2 C2' H8 CONECT H1'1 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'5 1 O5' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H8 1 O2' END HET R2B 17 HETNAM R2B 1,4-anhydro-D-erythro-pent-1-enitol FORMUL R2B C5 H8 O4 RESIDUE R2C 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N12 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT O10 2 C2 C11 CONECT C11 4 O10 H111 H112 H113 CONECT N12 3 C5 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C16 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO8 1 O8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET R2C 42 HETNAM R2C 5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID FORMUL R2C C20 H17 N1 O4 RESIDUE R2G 16 CONECT C1' 3 C2' O4' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET R2G 16 HETNAM R2G 2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol FORMUL R2G C5 H8 O3 RESIDUE R2P 19 CONECT ND1 2 SE1 CG CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT OD2 2 CD2 HOD2 CONECT CD2 3 OD2 NE2 CG CONECT NE2 2 CD2 SE1 CONECT SE1 2 ND1 NE2 CONECT CG 3 ND1 CD2 CB CONECT CB 4 CA CG HB HBA CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HOD2 1 OD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET R2P 19 HETNAM R2P (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propano HETNAM 2 R2P ic acid FORMUL R2P C5 H7 N3 O3 S1 RESIDUE R2Z 59 CONECT P 4 O1P O2P O3P O4P CONECT N0 3 C20 C22 HN0 CONECT O0 1 C22 CONECT C1 3 C2 C20 H1 CONECT N1 3 C7 C9 HN1 CONECT C2 3 C1 C3 C6 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C7 CONECT C3 4 C2 C4 C7 H3 CONECT N3 3 C13 C14 HN3 CONECT O3 1 C10 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C14 HN4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C14 HN5 HN5A CONECT C6 4 C2 C5 H6 H6A CONECT C7 3 N1 O2 C3 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 N2 O3 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N3 C12 H13 H13A CONECT C14 3 N3 N4 N5 CONECT O1P 2 P HO1P CONECT C20 4 N0 C1 C21 H20 CONECT C21 4 C20 O4P H21 H21A CONECT C22 3 N0 O0 H22 CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P C21 CONECT HN0 1 N0 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 xxCONECT HO1P 1 O1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 xxCONECT HO3P 1 O3P END HET R2Z 59 HETNAM R2Z N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy) HETNAM 2 R2Z propylidene]cyclopentyl}carbonyl)-L-argininamide FORMUL R2Z C16 H29 N6 O7 P1 RESIDUE R31 86 CONECT C1 4 N2 C6 H1 H2 CONECT N2 3 C1 C3 C19 CONECT C3 4 N2 C4 H4 H5 CONECT C4 4 C3 N5 H6 H7 CONECT N5 3 C4 C6 C7 CONECT C6 3 C1 N5 O39 CONECT C7 3 N5 C8 C12 CONECT C8 3 C7 C9 O13 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT O13 2 C8 C14 CONECT C14 4 O13 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 O17 H16 H17 CONECT O17 2 C16 C18 CONECT C18 4 O17 H18 H19 H20 CONECT C19 4 N2 C20 H21 H22 CONECT C20 4 C19 C21 N22 H23 CONECT C21 4 C20 C23 O24 H24 CONECT N22 3 C20 H25 H26 CONECT C23 4 C21 C25 H28 H29 CONECT O24 2 C21 H30 CONECT C25 4 C23 C26 C29 H31 CONECT C26 3 C25 N27 O28 CONECT N27 3 C26 C30 H32 CONECT O28 1 C26 CONECT C29 4 C25 C37 C38 H33 CONECT C30 4 N27 C31 H34 H35 CONECT C31 4 C30 C32 C34 C35 CONECT C32 3 C31 N33 O36 CONECT N33 3 C32 H36 H37 CONECT C34 4 C31 H38 H39 H40 CONECT C35 4 C31 H41 H42 H43 CONECT O36 1 C32 CONECT C37 4 C29 H44 H45 H46 CONECT C38 4 C29 H47 H48 H49 CONECT O39 1 C6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 N22 CONECT H26 1 N22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 O24 CONECT H31 1 C25 CONECT H32 1 N27 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 N33 CONECT H37 1 N33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C35 CONECT H44 1 C37 CONECT H45 1 C37 CONECT H46 1 C37 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C38 END HET R31 86 HETNAM R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl) HETNAM 2 R31 -4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiper HETNAM 3 R31 azin-1-yl}-2-(propan-2-yl)hexanamide FORMUL R31 C28 H47 N5 O6 RESIDUE R32 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT N7 3 C2 C9 C13 CONECT CL1 1 C3 CONECT C9 4 N7 C10 H5 H6 CONECT C10 4 C9 N11 C15 C16 CONECT N11 3 C10 C12 C17 CONECT C12 4 N11 C13 H8 H9 CONECT C13 3 N7 C12 O14 CONECT O14 1 C13 CONECT C15 4 C10 H10 H11 H12 CONECT C16 4 C10 H13 H14 H15 CONECT C17 4 N11 C18 H16 H17 CONECT C18 4 C17 C19 N26 H18 CONECT C19 4 C18 C20 O27 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 4 C20 C22 C28 H22 CONECT C22 3 C21 N23 O29 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H24 H25 CONECT C25 4 C24 C32 C33 C34 CONECT N26 3 C18 H26 H27 CONECT O27 2 C19 H29 CONECT C28 4 C21 C30 C31 H30 CONECT O29 1 C22 CONECT C30 4 C28 H31 H32 H33 CONECT C31 4 C28 H34 H35 H36 CONECT C32 3 C25 N35 O36 CONECT C33 4 C25 H37 H38 H39 CONECT C34 4 C25 H40 H41 H42 CONECT N35 3 C32 H43 H44 CONECT O36 1 C32 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 N26 CONECT H27 1 N26 CONECT H29 1 O27 CONECT H30 1 C28 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 CONECT H40 1 C34 CONECT H41 1 C34 CONECT H42 1 C34 CONECT H43 1 N35 CONECT H44 1 N35 END HET R32 78 HETNAM R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl) HETNAM 2 R32 -6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl HETNAM 3 R32 ]-4-hydroxy-2-(propan-2-yl)hexanamide FORMUL R32 C26 H42 Cl1 N5 O4 RESIDUE R35 26 CONECT C1 3 O1 C2 O4 CONECT O1 1 C1 CONECT C2 4 C1 C3 C7 H1 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H2 H3 H4 CONECT C5 4 C3 H5 H6 H7 CONECT C6 4 C3 H8 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 3 C7 O2 O3 CONECT O2 1 C8 CONECT O3 2 C8 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT O4 2 C1 H14 CONECT H13 1 O3 CONECT H14 1 O4 END HET R35 26 HETNAM R35 (2R)-2-tert-butylbutanedioic acid FORMUL R35 C8 H14 O4 RESIDUE R36 80 CONECT C 3 C8 C14 C2 CONECT C8 3 C C9 O1 CONECT C9 3 C8 C10 C3 CONECT C10 3 C9 C13 H101 CONECT C13 3 C10 C14 H131 CONECT C14 3 C C13 H141 CONECT C3 4 C9 H31 H32 H33 CONECT C2 4 C H21 H22 H23 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 N1 C30 CONECT N1 3 C29 H11 H12 CONECT C30 3 C16 C29 H301 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 H341 H342 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 H161 CONECT C15 4 O14 C12 C17 H151 CONECT O14 2 C15 H14O CONECT C12 4 C15 C4 H121 H122 CONECT C4 4 C12 C5 N3 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C11 C7 H61 CONECT C11 4 C6 H111 H112 H113 CONECT C7 4 C6 H71 H72 H73 CONECT N3 3 C4 C1 HN31 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H301 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H161 1 N16 CONECT H151 1 C15 CONECT H14O 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN31 1 N3 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET R36 80 HETNAM R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H HETNAM 2 R36 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R36 C32 H41 N3 O4 RESIDUE R37 80 CONECT C 3 C8 C14 C2 CONECT C8 3 C C9 O1 CONECT C9 3 C8 C10 C3 CONECT C10 3 C9 C13 H101 CONECT C13 3 C10 C14 H131 CONECT C14 3 C C13 H141 CONECT C3 4 C9 H31 H32 H33 CONECT C2 4 C H21 H22 H23 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 N1 CONECT C29 3 C28 C30 H291 CONECT N1 3 C28 H11 H12 CONECT C30 3 C16 C29 H301 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 H341 H342 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 H161 CONECT C15 4 O14 C12 C17 H151 CONECT O14 2 C15 H14O CONECT C12 4 C15 C4 H121 H122 CONECT C4 4 C12 C5 N3 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C11 C7 H61 CONECT C11 4 C6 H111 H112 H113 CONECT C7 4 C6 H71 H72 H73 CONECT N3 3 C4 C1 HN31 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H301 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H161 1 N16 CONECT H151 1 C15 CONECT H14O 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN31 1 N3 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET R37 80 HETNAM R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H HETNAM 2 R37 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R37 C32 H41 N3 O4 RESIDUE R39 70 CONECT CAR 4 CAO NBG HAR HARA CONECT CAO 4 CAR OAX HAO HAOA CONECT OAX 2 CAO CAP CONECT CAP 4 OAX CAS HAP HAPA CONECT CAS 4 CAP NBG HAS HASA CONECT NBG 3 CAR CAS CAT CONECT CAT 4 NBG CAQ HAT HATA CONECT CAQ 4 CAT OAY HAQ HAQA CONECT OAY 2 CAQ CBC CONECT CBC 3 OAY CAK CAJ CONECT CAK 3 CBC CAI HAK CONECT CAI 3 CAK CBB HAI CONECT CAJ 3 CBC CAH HAJ CONECT CAH 3 CAJ CBB HAH CONECT CBB 3 CAI CAH NAV CONECT NAV 3 CBB CAZ HNAV CONECT CAZ 3 NAV OAE NAW CONECT OAE 1 CAZ CONECT NAW 3 CAZ CBE HNAW CONECT CBE 3 NAW CAN NBH CONECT CAN 3 CBE CBF HAN CONECT CBF 3 CAN CBI NAU CONECT CBI 4 CBF CAC CAD CAB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT CAB 4 CBI HAB HABA HABB CONECT NAU 2 CBF NBH CONECT NBH 3 CBE NAU CBD CONECT CBD 3 NBH CAL CAM CONECT CAL 3 CBD CAF HAL CONECT CAF 3 CAL CBA HAF CONECT CBA 3 CAF CAA CAG CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAG 3 CBA CAM HAG CONECT CAM 3 CBD CAG HAM CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HNAV 1 NAV CONECT HNAW 1 NAW CONECT HAN 1 CAN CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAM 1 CAM END HET R39 70 HETSYN R39 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morp HETSYN 2 R39 holinoethoxy)phenyl)urea HETNAM R39 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 R39 4-(2-morpholin-4-ylethoxy)phenyl]urea FORMUL R39 C27 H35 N5 O3 RESIDUE R3W 8 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT CL1 1 C2 CONECT C2 4 C1 CL1 H2 H2A CONECT O2 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 END HET R3W 8 HETNAM R3W chloroacetic acid FORMUL R3W C2 H3 Cl1 O2 RESIDUE R45 77 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H12 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT N2 3 C25 C26 H17 CONECT C26 4 N2 C30 C27 H18 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C27 C29 H21 H22 CONECT C29 3 C28 O6 O5 CONECT O6 1 C29 CONECT O5 2 C29 H23 CONECT N3 3 C30 C31 H24 CONECT C31 4 N3 C35 C32 H25 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 3 C33 O8 O9 CONECT O8 1 C34 CONECT O9 2 C34 H30 CONECT N4 3 C35 H31 H32 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 xxCONECT H12 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 N2 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O5 CONECT H24 1 N3 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 O9 CONECT H31 1 N4 CONECT H32 1 N4 END HET R45 77 HETSYN R45 RXP470A HETNAM R45 N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[( HETNAM 2 R45 3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glut HETNAM 3 R45 amyl-L-alpha-glutamine FORMUL R45 C29 H32 Br1 N4 O10 P1 RESIDUE R46 55 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C1C CONECT C1C 3 O C2C C6C CONECT C2C 3 C1C C3C H7C CONECT C3C 3 C2C C4C H7P CONECT N2D 2 C3D S1D CONECT C3D 3 N2D C4C C3P CONECT C4C 3 C3C C3D C5C CONECT C5C 3 C4C C6C H4C CONECT C6C 3 C1C C5C H5C CONECT C3P 3 C3D C4D C7P CONECT C4D 3 C3P C5D H6D CONECT C5D 3 C4D C6D H5D CONECT S1D 2 N2D C7P CONECT C6D 3 C5D C7D BR28 CONECT C7D 3 C6D C7P H3D CONECT C7P 3 C3P S1D C7D CONECT BR28 1 C6D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C2C CONECT H7P 1 C3C CONECT H4C 1 C5C CONECT H5C 1 C6C CONECT H6D 1 C4D CONECT H5D 1 C5D CONECT H3D 1 C7D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET R46 55 HETNAM R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL} HETNAM 2 R46 -N-METHYL-2-PROPEN-1-AMINE FORMUL R46 C23 H27 Br1 N2 O1 S1 RESIDUE R47 87 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H10 CONECT C16 4 C17 C15 H8 H9 CONECT C14 3 C13 C15 H7 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H17 CONECT C10 3 C11 C7 H18 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H5 CONECT C9 3 C12 C8 H6 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H1 CONECT C3 3 C1 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H12 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H31 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT N2 3 C25 C26 H24 CONECT C26 4 N2 C30 C27 H19 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 C28 H20 H21 CONECT C28 4 C27 C29 H23 H22 CONECT C29 3 C28 O5 O6 CONECT O5 1 C29 CONECT O6 2 C29 H32 CONECT N3 3 C30 C31 H25 CONECT C31 4 N3 C35 C32 H26 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 C33 H27 H28 CONECT C33 4 C32 C34 H30 H29 CONECT C34 3 C33 O8 O9 CONECT O8 1 C34 CONECT O9 2 C34 H33 CONECT N4 3 C35 H34 H35 CONECT H10 1 C17 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H7 1 C14 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H12 1 C18 CONECT H11 1 C18 xxCONECT H31 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H24 1 N2 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H23 1 C28 CONECT H22 1 C28 CONECT H32 1 O6 CONECT H25 1 N3 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H30 1 C33 CONECT H29 1 C33 CONECT H33 1 O9 CONECT H34 1 N4 CONECT H35 1 N4 END HET R47 87 HETSYN R47 RXP470.1 HETNAM R47 N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[ HETNAM 2 R47 3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propa HETNAM 3 R47 noyl]-L-alpha-glutamyl-L-alpha-glutamine FORMUL R47 C35 H35 Br1 Cl1 N4 O10 P1 RESIDUE R48 68 CONECT C5 3 C1S C4 C6 CONECT C1S 3 C5 C2B H1S CONECT C2B 3 C1S N1E C1M CONECT N1E 3 C2B HN1E HN1A CONECT C1M 3 C2B C1P H1M CONECT C1P 3 C1M C4 H1P CONECT C4 3 C5 C1P N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N1Y CONECT N1Y 3 C6 C2D HN1Y CONECT C2D 3 N1Y C1Q C1J CONECT C1Q 3 C2D C2C H1Q CONECT C1J 3 C2D C1G H1J CONECT C1G 3 C1J C1I H1G CONECT C1I 3 C1G C2C H1I CONECT C2C 3 C1Q C1I N1W CONECT N1W 3 C2C C1Z HN1W CONECT C1Z 3 N1W O1F N1X CONECT O1F 1 C1Z CONECT N1X 3 C1Z C2G HN1X CONECT C2G 3 N1X C1R N2K CONECT C1R 3 C2G C2F H1R CONECT C2F 3 C1R C2L N1V CONECT C2L 4 C2F C1C C1D C1B CONECT C1C 4 C2L H1C H1CA H1CB CONECT C1D 4 C2L H1D H1DA H1DB CONECT C1B 4 C2L H1B H1BA H1BB CONECT N1V 2 C2F N2K CONECT N2K 3 C2G N1V C2E CONECT C2E 3 N2K C1N C1O CONECT C1N 3 C2E C1K H1N CONECT C1K 3 C1N C2A H1K CONECT C2A 3 C1K C1A C1L CONECT C1A 4 C2A H1A H1AA H1AB CONECT C1L 3 C2A C1O H1L CONECT C1O 3 C2E C1L H1O CONECT H1S 1 C1S CONECT HN1E 1 N1E CONECT HN1A 1 N1E CONECT H1M 1 C1M CONECT H1P 1 C1P CONECT H2 1 C2 CONECT HN1Y 1 N1Y CONECT H1Q 1 C1Q CONECT H1J 1 C1J CONECT H1G 1 C1G CONECT H1I 1 C1I CONECT HN1W 1 N1W CONECT HN1X 1 N1X CONECT H1R 1 C1R CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1N 1 C1N CONECT H1K 1 C1K CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1L 1 C1L CONECT H1O 1 C1O END HET R48 68 HETSYN R48 1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-but HETSYN 2 R48 yl-1-p-tolyl-1H-pyrazol-5-yl)urea HETNAM R48 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 R48 utyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL R48 C29 H30 N8 O1 RESIDUE R49 69 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAR CAI CONECT CAR 3 CBA CBE HAR CONECT CAI 3 CBA CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CBE HAJ CONECT CBE 3 CAR CAJ NBK CONECT NBK 3 CBE NAV CBH CONECT NAV 2 NBK CBG CONECT CBG 3 NAV CBL CAS CONECT CBL 4 CBG CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAS 3 CBG CBH HAS CONECT CBH 3 NBK CAS NAX CONECT NAX 3 CBH CAZ HNAX CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAM CAL CONECT CAM 3 CBC CAO HAM CONECT CAO 3 CAM CBD HAO CONECT CAL 3 CBC CAN HAL CONECT CAN 3 CAL CBD HAN CONECT CBD 3 CAO CAN NAY CONECT NAY 3 CBD CBF HNAY CONECT CBF 3 NAY CBJ CAK CONECT CBJ 3 CBF CAT CBI CONECT CAT 3 CBJ CBB HAT CONECT CBB 3 CAT NAE CAP CONECT NAE 3 CBB HNAE HNAA CONECT CAP 3 CBB CAQ HAP CONECT CAQ 3 CAP CBI HAQ CONECT CBI 3 CBJ CAQ NAU CONECT NAU 2 CBI CAH CONECT CAH 3 NAU CAK HAH CONECT CAK 3 CBF CAH HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAS 1 CAS CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HNAY 1 NAY CONECT HAT 1 CAT CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAK 1 CAK END HET R49 69 HETNAM R49 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-but HETNAM 2 R49 yl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL R49 C30 H31 N7 O1 RESIDUE R4A 114 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 4 CAL CAJ CAB HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R4A 114 HETNAM R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3- HETNAM 2 R4A [4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N HETNAM 3 R4A ~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM FORMUL R4A C44 H61 N7 O1 Ru1 RESIDUE R4B 75 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C12 C8 H8 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H9 CONECT C3 3 C1 C4 H10 CONECT C4 3 C3 C5 H11 CONECT C5 3 C4 C6 H12 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H13 H14 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H15 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H18 CONECT C24 3 C19 C23 H19 CONECT N2 3 C25 C26 H20 CONECT C26 4 N2 C30 C27 H21 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 H22 H23 H24 CONECT N3 3 C30 C31 H25 CONECT C31 4 N3 C35 C32 H26 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 H27 H28 H29 CONECT N4 3 C35 H30 H31 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C18 CONECT H14 1 C18 xxCONECT H15 1 O2 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 N2 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 N3 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 N4 CONECT H31 1 N4 END HET R4B 75 HETSYN R4B RXP470B HETNAM R4B N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[ HETNAM 2 R4B 3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propa HETNAM 3 R4B noyl]-L-alanyl-L-alaninamide FORMUL R4B C31 H31 Br1 Cl1 N4 O6 P1 RESIDUE R4C 65 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O3 O2 C19 CONECT O3 2 P1 H12 CONECT O2 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT N2 3 C25 C26 H17 CONECT C26 4 N2 C30 C27 H18 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 H19 H20 H21 CONECT N3 3 C30 C31 H22 CONECT C31 4 N3 C35 C32 H23 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 H24 H25 H26 CONECT N4 3 C35 H27 H28 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 xxCONECT H12 1 O3 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 N2 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 N3 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 N4 CONECT H28 1 N4 END HET R4C 65 HETSYN R4C RXP470C HETNAM R4C N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[( HETNAM 2 R4C 3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-a HETNAM 3 R4C laninamide FORMUL R4C C25 H28 Br1 N4 O6 P1 RESIDUE R4K 30 CONECT C50 3 C51 C55 C29 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C50 C54 N31 CONECT N31 3 C55 C32 H31 CONECT C32 3 N31 O33 C29 CONECT O33 1 C32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O34 C29 HB2 CONECT O34 2 CB H34 CONECT C29 4 C50 C32 CB O30 CONECT O30 2 C29 H30 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H31 1 N31 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT H34 1 O34 CONECT H30 1 O30 CONECT H54 1 C54 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET R4K 30 HETNAM R4K (2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-i HETNAM 2 R4K ndol-3-yl]propanoic acid FORMUL R4K C11 H12 N2 O5 RESIDUE R4L 90 CONECT CAP 4 CAN CBO HAP1 HAP2 CONECT CAN 4 CAP CAO HAN1 HAN2 CONECT CAO 4 CAN CAQ HAO1 HAO2 CONECT CAQ 4 CAO CBO HAQ1 HAQ2 CONECT CBO 4 CAP CAQ NBT HBO CONECT NBT 3 CBO CBK C4 CONECT CBK 3 NBT CAK CBJ CONECT CAK 3 CBK CAG HAK CONECT CAG 3 CAK CAF HAG CONECT CAF 3 CAG CAJ HAF CONECT CAJ 3 CAF CBJ HAJ CONECT CBJ 3 CBK CAJ CBI CONECT CBI 3 CBJ OAE NBS CONECT OAE 1 CBI CONECT NBS 3 CBI CAC C5 CONECT CAC 4 NBS HAC1 HAC2 HAC3 CONECT C5 3 NBS C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 NBT C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NBB CONECT NBB 3 C2 CBF HBB CONECT CBF 3 NBB CBH CAI CONECT CBH 3 CBF CAM OBC CONECT CAM 3 CBH CBE HAM CONECT OBC 2 CBH CAA CONECT CAA 4 OBC HAA1 HAA2 HAA3 CONECT CAI 3 CBF CAH HAI CONECT CAH 3 CAI CBE HAH CONECT CBE 3 CAM CAH CBD CONECT CBD 3 CBE OAD NBQ CONECT OAD 1 CBD CONECT NBQ 3 CBD CAU CAT CONECT CAU 4 NBQ CAS HAU1 HAU2 CONECT CAS 4 CAU CBN HAS1 HAS2 CONECT CAT 4 NBQ CAR HAT1 HAT2 CONECT CAR 4 CAT CBN HAR1 HAR2 CONECT CBN 4 CAS CAR NBR HBN CONECT NBR 3 CBN CAX CAY CONECT CAX 4 NBR CAV HAX1 HAX2 CONECT CAV 4 CAX NBP HAV1 HAV2 CONECT NBP 3 CAV CAB CAW CONECT CAB 4 NBP HAB1 HAB2 HAB3 CONECT CAW 4 NBP CAY HAW1 HAW2 CONECT CAY 4 NBR CAW HAY1 HAY2 CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBO 1 CBO CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H6 1 C6 CONECT HBB 1 NBB CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBN 1 CBN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAW1 1 CAW CONECT HAW2 1 CAW END HET R4L 90 HETNAM R4L 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1- HETNAM 2 R4L yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrim HETNAM 3 R4L ido[4,5-b][1,4]benzodiazepin-6-one FORMUL R4L C35 H44 N8 O3 RESIDUE R51 25 CONECT C2 3 C4 O1 H2 CONECT C5 4 O13 C6 C4 H5 CONECT O13 2 C5 H13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 H14 CONECT C7 4 C6 O8 H7C1 H7C2 CONECT O8 2 C7 P9 CONECT P9 4 O8 O12 O11 O10 CONECT O12 2 P9 H12 CONECT O11 2 P9 H11 CONECT O10 1 P9 CONECT O4 2 C4 HA CONECT C4 4 C2 C5 O4 H4 CONECT O1 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H7C1 1 C7 CONECT H7C2 1 C7 xxCONECT H12 1 O12 CONECT HA 1 O4 CONECT H2 1 C2 xxCONECT H11 1 O11 END HET R51 25 HETNAM R51 5-O-phosphono-D-ribose FORMUL R51 C5 H11 O8 P1 RESIDUE R52 25 CONECT O2 1 C1 CONECT C1 3 O2 C4 HC CONECT O3 2 C4 H3 CONECT C3 4 O4 C2 C4 HA CONECT O4 2 C3 HB CONECT C2 4 C3 O5 C5 H2 CONECT O5 2 C2 H5 CONECT C5 4 C2 O6 H5C1 H5C2 CONECT C4 4 C1 O3 C3 H4 CONECT O6 2 C5 P1 CONECT P1 4 O6 O9 O7 O8 CONECT O9 1 P1 CONECT O7 2 P1 H7 CONECT O8 2 P1 H8 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 C3 CONECT HB 1 O4 CONECT H2 1 C2 CONECT H5 1 O5 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 O7 CONECT H8 1 O8 CONECT HC 1 C1 END HET R52 25 HETNAM R52 5-O-phosphono-D-ribose FORMUL R52 C5 H11 O8 P1 RESIDUE R55 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O99 C73 CONECT O99 2 C72 H99 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 N91 CONECT C76 3 C71 C75 H76 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C97 C98 C95 CONECT C97 4 C94 H971 H972 H973 CONECT C98 4 C94 H981 H982 H983 CONECT C95 4 C94 C96 H951 H952 CONECT C96 4 N91 C95 H961 H962 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H99 1 O99 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 END HET R55 81 HETNAM R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO HETNAM 2 R55 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R55 C33 H39 N5 O4 RESIDUE R56 59 CONECT C1 3 C3 C10 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C10 H8 CONECT C10 3 C1 C8 H10 CONECT C12 4 C7 S15 H121 H122 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C20 HNI CONECT C20 4 N18 C22 C30 H20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C37 CONECT C25 4 N24 C27 S33 H25 CONECT C27 4 C25 C30 H271 H272 CONECT C30 4 C20 C27 H301 H302 CONECT S33 2 C25 C34 CONECT C34 4 S33 C37 H341 H342 CONECT C37 4 N24 C34 C39 H37 CONECT C39 3 C37 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C43 HN CONECT C43 4 N41 C46 H431 H432 CONECT C46 4 C43 C49 H461 H462 CONECT C49 4 C46 N52 H491 H492 CONECT N52 3 C49 C54 HN2 CONECT C54 3 N52 N55 N58 CONECT N55 3 C54 HN51 HN52 CONECT N58 2 C54 HN8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HNI 1 N18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT HN 1 N41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT HN2 1 N52 CONECT HN51 1 N55 CONECT HN52 1 N55 CONECT HN8 1 N58 END HET R56 59 HETNAM R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3 HETNAM 2 R56 ,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AM HETNAM 3 R56 IDE FORMUL R56 C19 H28 N6 O4 S2 RESIDUE R5A 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL51 HL52 CONECT CL3 4 CL4 CL2 HL41 HL42 CONECT CL2 4 CL3 CL1 HL31 HL32 CONECT CL1 4 CL2 CL0 HL21 HL22 CONECT CL0 4 CL1 CAG HL11 HL12 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAI CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAJ CONECT CAG 3 CL0 CAH CAF CONECT CA0 3 CAK CAM HAG CONECT CAF 3 CAG CAE HAM CONECT CAE 3 CAF NAD HAN CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAE CONECT CAM 3 CA0 CAN HAF CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HBB HCK1 CONECT CCJ 4 CCK CCI HBC HCJ1 CONECT CCI 3 CCJ CCH HBD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HBE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HBH HCE1 CONECT CCD 4 CCE CCC HBI HCD1 CONECT CCC 4 CCD CCB HBJ HCC1 CONECT CCB 4 CCC NCA HBK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HCB HBK1 CONECT CBJ 4 CBK CBI HCC HBJ1 CONECT CBI 4 CBJ CBH HCD HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HCE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HCH HBE1 CONECT CBD 4 CBE CBC HCI HBD1 CONECT CBC 4 CBD CBB HCJ HBC1 CONECT CBB 4 CBC NBA HCK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL51 1 CL4 CONECT HL52 1 CL4 CONECT HL41 1 CL3 CONECT HL42 1 CL3 CONECT HL31 1 CL2 CONECT HL32 1 CL2 CONECT HL21 1 CL1 CONECT HL22 1 CL1 CONECT HL11 1 CL0 CONECT HL12 1 CL0 CONECT HAI 1 CAJ CONECT HAJ 1 CAI CONECT HAG 1 CA0 CONECT HAM 1 CAF CONECT HAN 1 CAE CONECT HAE 1 CAN CONECT HAF 1 CAM CONECT HBB 1 CCK CONECT HCK1 1 CCK CONECT HBC 1 CCJ CONECT HCJ1 1 CCJ CONECT HBD 1 CCI CONECT HCG 1 CCG CONECT HBE 1 CCH CONECT HCF 1 CCF CONECT HBH 1 CCE CONECT HCE1 1 CCE CONECT HBI 1 CCD CONECT HCD1 1 CCD CONECT HBJ 1 CCC CONECT HCC1 1 CCC CONECT HBK 1 CCB CONECT HCB1 1 CCB CONECT HCB 1 CBK CONECT HBK1 1 CBK CONECT HCC 1 CBJ CONECT HBJ1 1 CBJ CONECT HCD 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HCE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HCH 1 CBE CONECT HBE1 1 CBE CONECT HCI 1 CBD CONECT HBD1 1 CBD CONECT HCJ 1 CBC CONECT HBC1 1 CBC CONECT HCK 1 CBB CONECT HBB1 1 CBB END HET R5A 115 HETSYN R5A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R5A {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R5A N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R5A RUTHENIUM WIRE, 5 CARBON LINKER FORMUL R5A C45 H61 N7 O1 Ru1 RESIDUE R5B 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL51 HL52 CONECT CL3 4 CL4 CL2 HL41 HL42 CONECT CL2 4 CL3 CL1 HL31 HL32 CONECT CL1 4 CL2 CL0 HL21 HL22 CONECT CL0 4 CL1 CAG HL11 HL12 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAI CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAJ CONECT CAG 3 CL0 CAH CAF CONECT CA0 3 CAK CAM HAG CONECT CAF 3 CAG CAE HAM CONECT CAE 3 CAF NAD HAN CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAE CONECT CAM 3 CA0 CAN HAF CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HBB HCK1 CONECT CCJ 4 CCK CCI HBC HCJ1 CONECT CCI 3 CCJ CCH HBD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HBE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HBH HCE1 CONECT CCD 4 CCE CCC HBI HCD1 CONECT CCC 4 CCD CCB HBJ HCC1 CONECT CCB 4 CCC NCA HBK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HCB HBK1 CONECT CBJ 4 CBK CBI HCC HBJ1 CONECT CBI 4 CBJ CBH HCD HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HCE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HCH HBE1 CONECT CBD 4 CBE CBC HCI HBD1 CONECT CBC 4 CBD CBB HCJ HBC1 CONECT CBB 4 CBC NBA HCK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL51 1 CL4 CONECT HL52 1 CL4 CONECT HL41 1 CL3 CONECT HL42 1 CL3 CONECT HL31 1 CL2 CONECT HL32 1 CL2 CONECT HL21 1 CL1 CONECT HL22 1 CL1 CONECT HL11 1 CL0 CONECT HL12 1 CL0 CONECT HAI 1 CAJ CONECT HAJ 1 CAI CONECT HAG 1 CA0 CONECT HAM 1 CAF CONECT HAN 1 CAE CONECT HAE 1 CAN CONECT HAF 1 CAM CONECT HBB 1 CCK CONECT HCK1 1 CCK CONECT HBC 1 CCJ CONECT HCJ1 1 CCJ CONECT HBD 1 CCI CONECT HCG 1 CCG CONECT HBE 1 CCH CONECT HCF 1 CCF CONECT HBH 1 CCE CONECT HCE1 1 CCE CONECT HBI 1 CCD CONECT HCD1 1 CCD CONECT HBJ 1 CCC CONECT HCC1 1 CCC CONECT HBK 1 CCB CONECT HCB1 1 CCB CONECT HCB 1 CBK CONECT HBK1 1 CBK CONECT HCC 1 CBJ CONECT HBJ1 1 CBJ CONECT HCD 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HCE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HCH 1 CBE CONECT HBE1 1 CBE CONECT HCI 1 CBD CONECT HBD1 1 CBD CONECT HCJ 1 CBC CONECT HBC1 1 CBC CONECT HCK 1 CBB CONECT HBB1 1 CBB END HET R5B 115 HETSYN R5B BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R5B {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R5B N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R5B RUTHENIUM WIRE WC5 FORMUL R5B C45 H61 N7 O1 Ru1 RESIDUE R5P 25 CONECT C1 3 O1 C2 H11 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET R5P 25 HETNAM R5P RIBOSE-5-PHOSPHATE FORMUL R5P C5 H11 O8 P1 RESIDUE R64 54 CONECT O1 2 C2 C9 CONECT C2 3 O1 C3 C10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 O1 C4 C8 CONECT C10 3 C2 O30 C31 CONECT O30 1 C10 CONECT C31 3 C10 N32 N35 CONECT N32 3 C31 C30 C33 CONECT C30 4 N32 H301 H302 H303 CONECT C33 3 N32 C34 HC33 CONECT C34 3 C33 N35 HC34 CONECT N35 2 C31 C34 CONECT C11 4 C3 H111 H112 H113 CONECT O12 2 C5 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 HC19 CONECT C20 3 C19 C21 HC20 CONECT C21 3 C20 N22 HC21 CONECT N22 2 C21 C23 CONECT C23 3 C18 N22 HC23 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC19 1 C19 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 END HET R64 54 HETNAM R64 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3- HETNAM 2 R64 YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE FORMUL R64 C23 H24 N4 O3 RESIDUE R68 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O82 C73 CONECT O82 2 C72 H82 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 C91 CONECT C76 3 C71 C75 F89 CONECT F89 1 C76 CONECT C91 4 C75 C92 N96 H91 CONECT C92 4 C91 C97 C98 C93 CONECT C97 4 C92 H971 H972 H973 CONECT C98 4 C92 H981 H982 H983 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 N96 H951 H952 CONECT N96 3 C91 C95 H96 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H82 1 O82 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H91 1 C91 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H96 1 N96 END HET R68 81 HETNAM R68 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO- HETNAM 2 R68 6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAM HETNAM 3 R68 IDE FORMUL R68 C33 H38 F1 N5 O4 RESIDUE R69 68 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N95 CONECT N95 3 C75 C98 C99 CONECT C98 4 N95 H981 H982 H983 CONECT C99 4 N95 H991 H992 H993 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 END HET R69 68 HETNAM R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AM HETNAM 2 R69 INO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R69 C28 H31 N5 O4 RESIDUE R6A 118 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL61 HL62 CONECT CL3 4 CL4 CL2 HL51 HL52 CONECT CL2 4 CL3 CL1 HL41 HL42 CONECT CL1 4 CL2 CL0 HL31 HL32 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL5 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CL0 4 CL1 CL5 HL21 HL22 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CL5 4 CA0 CL0 HL11 HL12 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL61 1 CL4 CONECT HL62 1 CL4 CONECT HL51 1 CL3 CONECT HL52 1 CL3 CONECT HL41 1 CL2 CONECT HL42 1 CL2 CONECT HL31 1 CL1 CONECT HL32 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HL21 1 CL0 CONECT HL22 1 CL0 CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HL11 1 CL5 CONECT HL12 1 CL5 CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R6A 118 HETSYN R6A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R6A {[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R6A N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R6A RUTHENIUM WIRE, 6 CARBON LINKER FORMUL R6A C46 H63 N7 O1 Ru1 RESIDUE R6C 51 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL OAJ CONECT OAJ 2 CAM CAD CONECT CAD 4 OAJ CAE HAD1 HAD2 CONECT CAE 3 CAD CAG CAB CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAE CAC HAB CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET R6C 51 HETSYN R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PUR HETSYN 2 R6C IN-2-YLAMINO)-BUTAN-1-OL HETNAM R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO} HETNAM 2 R6C BUTAN-1-OL FORMUL R6C C19 H25 N5 O2 RESIDUE R6G 82 CONECT C 4 O C28 HC1 HC2 CONECT O 2 C HO1 CONECT N 3 C6 C31 H CONECT N1 3 C11 C29 H1 CONECT C1 3 C2 C6 HA CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N C1 C5 CONECT C7 3 C3 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 O1 C10 CONECT O1 2 C2 C9 CONECT C10 3 C9 C11 H10 CONECT C11 4 N1 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 H13 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C22 CONECT C20 4 C12 H201 H202 H203 CONECT C21 4 C5 H211 H212 H213 CONECT C22 3 C19 O2 O3 CONECT O2 2 C22 H2 CONECT O3 1 C22 CONECT C23 3 C17 O4 N2 CONECT O4 1 C23 CONECT N2 3 C23 C24 HB CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C C27 H281 H282 CONECT C29 4 N1 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT HC1 1 C CONECT HC2 1 C CONECT H281 1 C28 CONECT H282 1 C28 CONECT H 1 N CONECT H311 1 C31 CONECT H312 1 C31 CONECT H1 1 N1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H2 1 O2 CONECT HB 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO1 1 O CONECT H11 1 C11 END HET R6G 82 HETNAM R6G RHODAMINE 6G FORMUL R6G C33 H41 N3 O5 RESIDUE R71 55 CONECT C8 3 C7 C13 C9 CONECT C7 3 C8 O21 C1 CONECT O21 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 F22 C5 CONECT F22 1 C6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O14 C3 CONECT O14 2 C4 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N24 H201 H202 CONECT N24 3 C20 C27 C25 CONECT C27 4 N24 H271 H272 H273 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 H291 H292 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR23 C10 CONECT BR23 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 END HET R71 55 HETSYN R71 Ro 48-8071 HETNAM R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4 HETNAM 2 R71 -BROMOPHENYL)METHANONE FORMUL R71 C23 H27 Br1 F1 N1 O2 RESIDUE R78 77 CONECT N1 2 C4 C1 CONECT N3 3 C5 C8 C2 CONECT C4 3 N1 C3 H4 CONECT C5 4 N3 C6 C9 H5 CONECT C6 3 C5 O1 N4 CONECT C7 3 C20 C16 N5 CONECT C8 4 N3 C15 C12 H8 CONECT C10 4 C9 H10 H10A H10B CONECT C13 4 C14 C12 H13 H13A CONECT C15 4 C8 C14 H15 H15A CONECT C17 3 C18 C16 H17 CONECT C20 3 C7 C19 H20 CONECT C21 3 O2 N6 C18 CONECT C22 4 N6 C29 C23 H22 CONECT C24 4 N7 C23 H24 H24A CONECT C28 4 C29 N7 H28 H28A CONECT O2 1 C21 CONECT N6 3 C21 C22 HN6 CONECT C29 4 C22 C28 H29 H29A CONECT N7 3 C24 C28 C30 CONECT C30 4 N7 H30 H30A H30B CONECT C23 4 C22 C24 H23 H23A CONECT C18 3 C17 C21 C19 CONECT C16 3 C7 C17 O3 CONECT O3 2 C16 C31 CONECT C31 4 O3 H31 H31A H31B CONECT C19 3 C20 C18 H19 CONECT N5 3 C7 C1 HN5 CONECT C1 3 N1 N5 N2 CONECT N2 2 C1 C2 CONECT C2 3 N3 N2 C3 CONECT C14 4 C13 C15 H14 H14A CONECT C12 4 C8 C13 H12 H12A CONECT C9 4 C5 C10 H9 H9A CONECT O1 1 C6 CONECT N4 3 C6 C11 C3 CONECT C11 4 N4 H11 H11A H11B CONECT C3 3 C4 C2 N4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN6 1 N6 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET R78 77 HETNAM R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-t HETNAM 2 R78 etrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpipe HETNAM 3 R78 ridin-4-yl)benzamide FORMUL R78 C28 H39 N7 O3 RESIDUE R79 55 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C S1C C3P CONECT S1C 2 C7P N2C CONECT N2C 2 S1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT BR27 1 C4D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET R79 55 HETNAM R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HE HETNAM 2 R79 XYL)-N-METHYLPROP-2-EN-1-AMINE FORMUL R79 C23 H27 Br1 N2 O1 S1 RESIDUE R7A 34 CONECT SD 2 CE S1 CONECT CE 4 SD C3 H8 H9 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H10 H11 H12 CONECT C8 4 C2 H13 H14 H15 CONECT C4 3 C3 BR4 C5 CONECT BR4 1 C4 CONECT C5 4 C4 C6 C7 N1 CONECT C6 4 C5 H16 H17 H18 CONECT C7 4 C5 H19 H20 H21 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C7 CONECT S1 4 SD C10 O2 O3 CONECT C10 4 S1 H1 H2 H3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 END HET R7A 34 HETNAM R7A S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-p HETNAM 2 R7A yrrol-3-yl)methyl] methanesulfonothioate FORMUL R7A C10 H17 Br1 N1 O3 S2 RESIDUE R7U 121 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL71 HL72 CONECT CL3 4 CL4 CL2 HL61 HL62 CONECT CL2 4 CL3 CL1 HL51 HL52 CONECT CL1 4 CL2 CL0 HL41 HL42 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL6 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCB HCK1 CONECT CCJ 4 CCK CCI HCC HCJ1 CONECT CCI 3 CCJ CCH HCD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCH HCE1 CONECT CCD 4 CCE CCC HCI HCD1 CONECT CCC 4 CCD CCB HCJ HCC1 CONECT CCB 4 CCC NCA HCK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBB HBK1 CONECT CL0 4 CL1 CL5 HL31 HL32 CONECT CBJ 4 CBK CBI HBC HBJ1 CONECT CBI 4 CBJ CBH HBD HBI1 CONECT CL6 4 CA0 CL5 HL11 HL12 CONECT CL5 4 CL0 CL6 HL21 HL22 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBH HBE1 CONECT CBD 4 CBE CBC HBI HBD1 CONECT CBC 4 CBD CBB HBJ HBC1 CONECT CBB 4 CBC NBA HBK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL71 1 CL4 CONECT HL72 1 CL4 CONECT HL61 1 CL3 CONECT HL62 1 CL3 CONECT HL51 1 CL2 CONECT HL52 1 CL2 CONECT HL41 1 CL1 CONECT HL42 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCB 1 CCK CONECT HCK1 1 CCK CONECT HCC 1 CCJ CONECT HCJ1 1 CCJ CONECT HCD 1 CCI CONECT HCG 1 CCG CONECT HCE 1 CCH CONECT HCF 1 CCF CONECT HCH 1 CCE CONECT HCE1 1 CCE CONECT HCI 1 CCD CONECT HCD1 1 CCD CONECT HCJ 1 CCC CONECT HCC1 1 CCC CONECT HCK 1 CCB CONECT HCB1 1 CCB CONECT HBB 1 CBK CONECT HBK1 1 CBK CONECT HL31 1 CL0 CONECT HL32 1 CL0 CONECT HBC 1 CBJ CONECT HBJ1 1 CBJ CONECT HBD 1 CBI CONECT HBI1 1 CBI CONECT HL11 1 CL6 CONECT HL12 1 CL6 CONECT HL21 1 CL5 CONECT HL22 1 CL5 CONECT HBG 1 CBG CONECT HBE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBH 1 CBE CONECT HBE1 1 CBE CONECT HBI 1 CBD CONECT HBD1 1 CBD CONECT HBJ 1 CBC CONECT HBC1 1 CBC CONECT HBK 1 CBB CONECT HBB1 1 CBB END HET R7U 121 HETSYN R7U BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R7U {[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R7U N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R7U RUTHENIUM WIRE, 7 CARBON LINKER FORMUL R7U C47 H65 N7 O1 Ru1 RESIDUE R82 49 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C8 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C8 3 C5 C9 S15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 H141 H142 H143 CONECT S15 4 C8 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C19 C27 CONECT C19 4 N18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N18 C22 C26 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET R82 49 HETNAM R82 N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol HETNAM 2 R82 -1-yl]sulfonyl}phenyl)acetamide FORMUL R82 C19 H22 N2 O5 S1 RESIDUE R83 60 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C8 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C8 3 C5 C9 S15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 H141 H142 H143 CONECT S15 4 C8 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 N26 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET R83 60 HETNAM R83 N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]p HETNAM 2 R83 henyl}acetamide FORMUL R83 C22 H29 N3 O5 S1 RESIDUE R84 81 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C8 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C8 3 C5 C9 S19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT S19 4 C8 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N30 CONECT N30 3 C29 C31 C44 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C43 H33 CONECT C34 4 C33 O35 H341 H342 CONECT O35 2 C34 C36 CONECT C36 3 O35 O37 C38 CONECT O37 1 C36 CONECT C38 4 C36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 O41 O42 CONECT O41 1 C40 CONECT O42 2 C40 H42 CONECT C43 4 C33 C44 H431 H432 CONECT C44 4 N30 C43 H441 H442 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 O18 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H42 1 O42 END HET R84 81 HETNAM R84 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethox HETNAM 2 R84 yphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]met HETNAM 3 R84 hoxy}-4-oxobutanoic acid FORMUL R84 C29 H37 N3 O11 S1 RESIDUE R86 72 CONECT C48 4 O47 H481 H482 H483 CONECT O47 2 C48 C44 CONECT C44 3 O47 C45 C43 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C41 H46 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C46 C42 C38 CONECT C38 4 C41 C37 H381 H382 CONECT C37 4 C38 N35 H371 H372 CONECT N35 3 C37 C33 HN35 CONECT C33 3 N35 O34 C32 CONECT O34 1 C33 CONECT C32 4 C33 C25 H321 H322 CONECT C25 4 C32 C26 N24 H25 CONECT C26 4 C25 N21 H261 H262 CONECT N24 3 C25 C27 C23 CONECT C27 3 N24 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C31 C30 H29 CONECT C31 4 C29 H311 H312 H313 CONECT C30 4 C29 H301 H302 H303 CONECT C23 4 N24 C22 H231 H232 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C26 C22 C13 CONECT C13 3 N21 N12 C14 CONECT N12 2 C13 C11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 N16 CONECT C17 4 C15 H171 H172 H173 CONECT N16 2 C15 C11 CONECT C11 3 N12 N16 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN35 1 N35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET R86 72 HETNAM R86 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL] HETNAM 2 R86 -1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHY HETNAM 3 R86 L]ACETAMIDE FORMUL R86 C27 H35 N7 O3 RESIDUE R88 47 CONECT C1A 3 C1 C6A C2A CONECT C1 3 C1A O2 C1B CONECT O2 1 C1 CONECT C1B 3 C1 C6B C2B CONECT C6B 3 C1B C5B H6 CONECT C5B 3 C6B C4B H5 CONECT C4B 3 C5B C3B O1C CONECT C2C 4 C3C O1C H151 H152 CONECT C3C 3 C2C C4C H16 CONECT C4C 3 C3C C5C H17 CONECT C5C 4 C4C N1D H201 H202 CONECT N1D 3 C5C C1F C1E CONECT C1F 4 N1D H271 H272 H273 CONECT C1E 4 N1D C2E C3E H25 CONECT C2E 4 C1E C3E H261 H262 CONECT C3B 3 C4B C2B H3 CONECT C2B 3 C1B C3B H2 CONECT C6A 3 C1A C5A H13 CONECT C5A 3 C6A C4A H12 CONECT C4A 3 C5A BR23 C3A CONECT O1C 2 C4B C2C CONECT C3E 4 C1E C2E H3E1 H3E2 CONECT BR23 1 C4A CONECT C3A 3 C4A C2A H10 CONECT C2A 3 C1A C3A H9 CONECT H6 1 C6B CONECT H5 1 C5B CONECT H151 1 C2C CONECT H152 1 C2C CONECT H16 1 C3C CONECT H17 1 C4C CONECT H201 1 C5C CONECT H202 1 C5C CONECT H271 1 C1F CONECT H272 1 C1F CONECT H273 1 C1F CONECT H25 1 C1E CONECT H261 1 C2E CONECT H262 1 C2E CONECT H3 1 C3B CONECT H2 1 C2B CONECT H13 1 C6A CONECT H12 1 C5A CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H10 1 C3A CONECT H9 1 C2A END HET R88 47 HETNAM R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BU HETNAM 2 R88 T-2-ENYL}OXY)PHENYL]METHANONE FORMUL R88 C21 H22 Br1 N1 O2 RESIDUE R8D 40 CONECT CL28 1 C13 CONECT C13 3CL28 C8 C12 CONECT C8 3 C13 O7 C9 CONECT O7 2 C8 C4 CONECT C4 3 O7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C25 C1 CONECT C25 2 C2 N26 CONECT N26 1 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL27 C1 CONECT CL27 1 C6 CONECT C1 3 C2 C6 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 O14 CONECT C9 3 C8 C10 H9 CONECT O14 2 C10 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 3 C15 N20 C17 CONECT N20 2 C16 N19 CONECT N19 3 N20 C18 HN19 CONECT C18 3 N19 N24 C17 CONECT N24 2 C18 C23 CONECT C23 3 N24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C17 H21 CONECT C17 3 C16 C18 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET R8D 40 HETNAM R8D 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylm HETNAM 2 R8D ethoxy)phenoxy]benzonitrile FORMUL R8D C20 H12 Cl2 N4 O2 RESIDUE R8E 42 CONECT CL29 1 C13 CONECT C13 3CL29 C8 C12 CONECT C8 3 C13 O7 C9 CONECT O7 2 C8 C4 CONECT C4 3 O7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C26 C1 CONECT C26 2 C2 N27 CONECT N27 1 C26 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL28 C1 CONECT CL28 1 C6 CONECT C1 3 C2 C6 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 O14 CONECT C9 3 C8 C10 H9 CONECT O14 2 C10 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 3 C15 N20 C17 CONECT N20 2 C16 N19 CONECT N19 3 N20 C18 HN19 CONECT C18 3 N19 N24 C17 CONECT N24 2 C18 C23 CONECT C23 3 N24 N25 C22 CONECT N25 3 C23 HN25 HN2A CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C17 H21 CONECT C17 3 C16 C18 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN19 1 N19 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H22 1 C22 CONECT H21 1 C21 END HET R8E 42 HETNAM R8E 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]- HETNAM 2 R8E 2-chlorophenoxy}-5-chlorobenzonitrile FORMUL R8E C20 H13 Cl2 N5 O2 RESIDUE R8G 134 CONECT CAA 4 NCA H1 H2 H3 CONECT CAB 4 NCB H4 H5 H6 CONECT CAC 4 NCC H7 H8 H9 CONECT CAD 4 NCD H10 H11 H12 CONECT OAE 1 CBQ CONECT OAF 1 CBR CONECT OAG 1 CBS CONECT OAH 1 CBT CONECT CAI 3 CBP CBU H13 CONECT CAJ 3 CBO CBV H14 CONECT CAK 4 CAO CAQ H15 H16 CONECT CAL 4 CAP CAR H17 H18 CONECT CAM 4 CAS CBK H19 H20 CONECT CAN 4 CAT CBL H21 H22 CONECT CAO 4 CAK NBM H23 H24 CONECT CAP 4 CAL NBN H25 H26 CONECT CAQ 4 CAK NCE H27 H28 CONECT CAR 4 CAL NCF H29 H30 CONECT CAS 4 CAM NCG H31 H32 CONECT CAT 4 CAN NCH H33 H34 CONECT CAU 4 CBC NCA H35 H36 CONECT CAV 4 CBD NCA H37 H38 CONECT CAW 4 CBE NCB H39 H40 CONECT CAX 4 CBF NCB H41 H42 CONECT CAY 4 CBG NCC H43 H44 CONECT CAZ 4 CBH NCC H45 H46 CONECT CBA 4 CBI NCD H47 H48 CONECT CBB 4 CBJ NCD H49 H50 CONECT CBC 4 CAU NCE H51 H52 CONECT CBD 4 CAV NCE H53 H54 CONECT CBE 4 CAW NCF H55 H56 CONECT CBF 4 CAX NCF H57 H58 CONECT CBG 4 CAY NCG H59 H60 CONECT CBH 4 CAZ NCG H61 H62 CONECT CBI 4 CBA NCH H63 H64 CONECT CBJ 4 CBB NCH H65 H66 CONECT CBK 4 CAM NCI H67 H68 CONECT CBL 4 CAN NCJ H69 H70 CONECT NBM 3 CAO CBO H71 CONECT NBN 3 CAP CBP H72 CONECT CBO 3 CAJ NBM CBW CONECT CBP 3 CAI NBN CBX CONECT CBQ 3 OAE CBU NCI CONECT CBR 3 OAF CBV NCJ CONECT CBS 3 OAG CBW NCI CONECT CBT 3 OAH CBX NCJ CONECT CBU 3 CAI CBQ CBY CONECT CBV 3 CAJ CBR CBZ CONECT CBW 3 CBO CBS CBY CONECT CBX 3 CBP CBT CBZ CONECT CBY 3 CBU CBW CBZ CONECT CBZ 3 CBV CBX CBY CONECT NCA 3 CAA CAU CAV CONECT NCB 3 CAB CAW CAX CONECT NCC 3 CAC CAY CAZ CONECT NCD 3 CAD CBA CBB CONECT NCE 3 CAQ CBC CBD CONECT NCF 3 CAR CBE CBF CONECT NCG 3 CAS CBG CBH CONECT NCH 3 CAT CBI CBJ CONECT NCI 3 CBK CBQ CBS CONECT NCJ 3 CBL CBR CBT CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 CAP CONECT H26 1 CAP CONECT H27 1 CAQ CONECT H28 1 CAQ CONECT H29 1 CAR CONECT H30 1 CAR CONECT H31 1 CAS CONECT H32 1 CAS CONECT H33 1 CAT CONECT H34 1 CAT CONECT H35 1 CAU CONECT H36 1 CAU CONECT H37 1 CAV CONECT H38 1 CAV CONECT H39 1 CAW CONECT H40 1 CAW CONECT H41 1 CAX CONECT H42 1 CAX CONECT H43 1 CAY CONECT H44 1 CAY CONECT H45 1 CAZ CONECT H46 1 CAZ CONECT H47 1 CBA CONECT H48 1 CBA CONECT H49 1 CBB CONECT H50 1 CBB CONECT H51 1 CBC CONECT H52 1 CBC CONECT H53 1 CBD CONECT H54 1 CBD CONECT H55 1 CBE CONECT H56 1 CBE CONECT H57 1 CBF CONECT H58 1 CBF CONECT H59 1 CBG CONECT H60 1 CBG CONECT H61 1 CBH CONECT H62 1 CBH CONECT H63 1 CBI CONECT H64 1 CBI CONECT H65 1 CBJ CONECT H66 1 CBJ CONECT H67 1 CBK CONECT H68 1 CBK CONECT H69 1 CBL CONECT H70 1 CBL CONECT H71 1 NBM CONECT H72 1 NBN END HET R8G 134 HETNAM R8G 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4 HETNAM 2 R8G -methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phena HETNAM 3 R8G nthroline-1,3,6,8(2H,7H)-tetrone FORMUL R8G C46 H72 N12 O4 RESIDUE R94 75 CONECT O62 1 C61 CONECT C61 3 O62 C71 C54 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 C73 O92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 N91 C76 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 C96 H951 H952 CONECT C96 4 N91 C95 H961 H962 CONECT C76 3 C71 C75 H76 CONECT O92 2 C72 H92 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 C37 H41 CONECT C37 4 N41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H76 1 C76 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H41 1 N41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET R94 75 HETNAM R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMI HETNAM 2 R94 NO}AZEPAN-3-YL)ISONICOTINAMIDE FORMUL R94 C31 H35 N5 O4 RESIDUE R96 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N91 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 C97 C98 C96 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT C96 4 N91 C95 H961 H962 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H961 1 C96 CONECT H962 1 C96 END HET R96 81 HETNAM R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO HETNAM 2 R96 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R96 C33 H39 N5 O4 RESIDUE R99 54 CONECT C4 3 O9 C3 N5 CONECT O9 1 C4 CONECT C3 4 C4 O8 C2 H31 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O6 O7 CONECT O6 2 C1 HO6 CONECT O7 1 C1 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C11 C12 H101 CONECT C11 3 C10 O26 N20 CONECT O26 1 C11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C19 3 C14 C18 H191 CONECT C16 3 C15 C17 H161 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 H171 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 C24 C22 H231 CONECT C24 4 C23 H241 H242 H243 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C11 C21 H20 CONECT H31 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO6 1 O6 CONECT HN5 1 N5 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 N20 END HET R99 54 HETSYN R99 WRR-99 HETNAM R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AM HETNAM 2 R99 INO-2-METHYLBUTANE FORMUL R99 C19 H28 N2 O5 RESIDUE R9A 127 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL91 HL92 CONECT CL3 4 CL4 CL2 HL81 HL82 CONECT CL2 4 CL3 CL1 HL71 HL72 CONECT CL1 4 CL2 CL0 HL61 HL62 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL8 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CL0 4 CL1 CL5 HL51 HL52 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CL6 4 CL7 CL5 HL31 HL32 CONECT CL7 4 CL6 CL8 HL21 HL22 CONECT CL5 4 CL0 CL6 HL41 HL42 CONECT CBG 4 NBL CBH CBF HBG CONECT CL8 4 CA0 CL7 HL11 HL12 CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL91 1 CL4 CONECT HL92 1 CL4 CONECT HL81 1 CL3 CONECT HL82 1 CL3 CONECT HL71 1 CL2 CONECT HL72 1 CL2 CONECT HL61 1 CL1 CONECT HL62 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HL51 1 CL0 CONECT HL52 1 CL0 CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HL31 1 CL6 CONECT HL32 1 CL6 CONECT HL21 1 CL7 CONECT HL22 1 CL7 CONECT HL41 1 CL5 CONECT HL42 1 CL5 CONECT HBG 1 CBG CONECT HL11 1 CL8 CONECT HL12 1 CL8 CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R9A 127 HETSYN R9A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R9A {[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R9A N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R9A RUTHENIUM WIRE, 9 CARBON LINKER FORMUL R9A C49 H69 N7 O1 Ru1 RESIDUE R9P 50 CONECT C13 4 C14 C12 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C15 H3 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 C12 H161 H162 CONECT C12 4 C13 C16 C11 H12 CONECT C11 4 C12 N2 H111 H112 CONECT N2 3 C11 C10 H2 CONECT C10 3 N2 C17 C9 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 CL1 C7 CONECT CL1 1 C18 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C18 C8 C6 CONECT C6 3 C7 N4 N1 CONECT N4 2 C6 C19 CONECT C19 3 N4 C20 C4 CONECT C20 3 C19 C21 C3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR1 C1 CONECT BR1 1 C22 CONECT C1 3 C22 C2 HA CONECT C2 3 C1 C3 HB CONECT C3 3 C20 C2 O1 CONECT O1 2 C3 C4 CONECT C4 3 C19 O1 C5 CONECT C5 3 C4 O2 N1 CONECT O2 1 C5 CONECT N1 3 C6 C5 H1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 N2 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 C21 CONECT HA 1 C1 CONECT HB 1 C2 END HET R9P 50 HETNAM R9P 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phen HETNAM 2 R9P yl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one FORMUL R9P C22 H20 Br1 Cl1 N4 O2 RESIDUE RA2 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O49 O50 CONECT N11 3 C2 C29 C32 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C21 4 C13 C23 H211 H212 CONECT C23 4 C21 H231 H232 H233 CONECT C29 4 N11 C30 C38 C42 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 N11 C31 O37 CONECT O37 1 C32 CONECT C38 4 C29 O39 H381 H282 CONECT O39 2 C38 H39 CONECT C42 4 C29 O43 H421 H422 CONECT O43 2 C42 H43 CONECT O49 2 C10 H49 CONECT O50 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H381 1 C38 CONECT H282 1 C38 CONECT H39 1 O39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 O43 CONECT H49 1 O49 END HET RA2 51 HETNAM RA2 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYME HETNAM 2 RA2 THYL)PYRROLIDIN-2-ONE FORMUL RA2 C18 H26 N2 O5 RESIDUE RA4 70 CONECT C26 3 O25 C27 N24 CONECT O25 1 C26 CONECT C27 3 C26 C28 C35 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C34 N31 CONECT C34 3 C30 C35 H34 CONECT C35 3 C27 C34 H35 CONECT N31 3 C30 O32 O33 CONECT O32 1 N31 CONECT O33 1 N31 CONECT N24 3 C26 C23 H24 CONECT C23 4 N24 C18 C22 H23 CONECT C18 3 C23 O17 N16 CONECT O17 1 C18 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 C20 H21 CONECT C19 4 C21 H191 H192 H193 CONECT C20 4 C21 H201 H202 H203 CONECT N16 3 C18 C12 C15 CONECT C12 4 N16 C11 C13 H12 CONECT C11 3 C12 O10 N9 CONECT O10 1 C11 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT N9 3 C11 C8 HN9 CONECT C8 4 N9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 C5 C2 HN4 CONECT C2 3 N4 N1 N3 CONECT N1 2 C2 HN1 CONECT N3 3 C2 HN31 HN32 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H24 1 N24 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET RA4 70 HETSYN RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAM HETSYN 2 RA4 INO)BUTANE HETNAM RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A HETNAM 2 RA4 MINO}BUTYL)-L-PROLINAMIDE FORMUL RA4 C23 H35 N7 O5 RESIDUE RA8 72 CONECT C27 4 S26 C30 H271 H272 CONECT S26 4 C27 O15 O29 N25 CONECT C30 3 C27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O15 1 S26 CONECT O29 1 S26 CONECT N25 3 S26 C19 H25 CONECT C19 4 N25 C18 C20 H19 CONECT C18 3 C19 O24 N16 CONECT O24 1 C18 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N16 3 C18 C11 C17 CONECT C11 4 N16 C5 C13 H11 CONECT C5 3 C11 O12 N10 CONECT O12 1 C5 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C17 H141 H142 CONECT C17 4 N16 C14 H171 H172 CONECT N10 3 C5 C9 H10 CONECT C9 4 N10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 N4 H61 H62 CONECT N4 3 C6 C2 HN4 CONECT C2 3 N4 N1 N3 CONECT N1 2 C2 HN1 CONECT N3 3 C2 HN31 HN32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H25 1 N25 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET RA8 72 HETSYN RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLY HETSYN 2 RA8 LAMINO)BUTANE HETNAM RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A HETNAM 2 RA8 MINO}BUTYL)-L-PROLINAMIDE FORMUL RA8 C23 H38 N6 O4 S1 RESIDUE RAA 23 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HO1 1 O1 END HET RAA 23 HETNAM RAA ALPHA-RHAMNOSE FORMUL RAA C6 H12 O5 RESIDUE RAB 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET RAB 32 HETSYN RAB 9-BETA-D-ARABINOFURANOSYL-ADENINE HETNAM RAB 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN HETNAM 2 RAB -3,4-DIOL FORMUL RAB C10 H13 N5 O4 RESIDUE RAC 43 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C3 N1 O1 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 HC81 HC82 HC83 CONECT C9 4 N1 HC91 HC92 HC93 CONECT O1 1 C7 CONECT N2 3 C4 C10 HN2 CONECT C10 3 N2 O2 O3 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13C CONECT C14 3 C13 C15 H14C CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16C CONECT C17 3 C12 C16 H17C CONECT C18 3 C15 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT HO4 1 O4 END HET RAC 43 HETNAM RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOI HETNAM 2 RAC C ACID FORMUL RAC C18 H18 N2 O5 RESIDUE RAD 147 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C33 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C7 CONECT C8 3 C9 O4 C7 CONECT O3 1 C7 CONECT C9 4 C8 C10 O5 O6 CONECT O4 1 C8 CONECT C10 4 C9 C11 C42 H10 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O5 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O7 H15 CONECT C16 3 C15 C17 C43 CONECT O7 2 C15 C49 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C23 C44 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C45 H24 CONECT C25 3 C24 C26 O8 CONECT C26 4 C25 C27 O9 H26 CONECT O8 1 C25 CONECT C27 4 C26 C28 O10 H27 CONECT O9 2 C26 C50 CONECT C28 3 C27 C29 C46 CONECT O10 2 C27 HOA CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 C47 H30 CONECT C31 3 C30 C32 O11 CONECT C32 4 C31 C33 H321 H322 CONECT O11 1 C31 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C35 C48 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 O12 H38 CONECT C39 4 C38 C40 O13 H39 CONECT O12 2 C38 C51 CONECT C40 4 C39 C41 H401 H402 CONECT O13 2 C39 HOD CONECT C41 4 C36 C40 H411 H412 CONECT C42 4 C10 H421 H422 H423 CONECT C43 4 C16 H431 H432 H433 CONECT C44 4 C22 H441 H442 H443 CONECT C45 4 C24 H451 H452 H453 CONECT C46 4 C28 H461 H462 H463 CONECT C47 4 C30 H471 H472 H473 CONECT C48 4 C34 H481 H482 H483 CONECT C49 4 O7 C52 H491 H492 CONECT C50 4 O9 H501 H502 H503 CONECT C51 4 O12 H511 H512 H513 CONECT C52 4 C49 H521 H522 H523 CONECT C7 3 N7 C8 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HOA 1 O10 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HOD 1 O13 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET RAD 147 HETNAM RAD C49-METHYL RAPAMYCIN FORMUL RAD C52 H81 N1 O13 RESIDUE RAE 22 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT OXT 2 C1 HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HXT 1 OXT END HET RAE 22 HETNAM RAE 2-DEOXY-ALPHA-RHAMNOSE FORMUL RAE C6 H12 O4 RESIDUE RAF 66 CONECT O6' 2 C6' HO6' CONECT C6' 4 O6' C5' H6' H6'A CONECT C5' 4 C6' C4' O2' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT O2' 2 C5' C2' CONECT C2' 4 C3' O2' C1' O1 CONECT C1' 4 C2' O1' H1' H1'A CONECT O1' 2 C1' HO1' CONECT O1 2 C2' C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 C1X CONECT C1X 4 O6 O5X C2X H1X CONECT O5X 2 C1X C5X CONECT C5X 4 O5X C6X C4X H5X CONECT C6X 4 C5X O6X H6X H6XA CONECT O6X 2 C6X HO6X CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X HO4X CONECT C3X 4 C4X O3X C2X H3X CONECT O3X 2 C3X HO3X CONECT C2X 4 C1X C3X O2X H2X CONECT O2X 2 C2X HO2X CONECT HO6' 1 O6' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1' 1 O1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1X 1 C1X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT H6XA 1 C6X CONECT HO6X 1 O6X CONECT H4X 1 C4X CONECT HO4X 1 O4X CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT H2X 1 C2X CONECT HO2X 1 O2X END HET RAF 66 HETNAM RAF raffinose FORMUL RAF C18 H32 O16 RESIDUE RAI 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O11 O32 CONECT O11 2 C10 H11 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 N14 N33 CONECT N14 3 C13 H141 H142 CONECT N15 3 C2 C16 C19 CONECT C16 4 N15 C17 C24 C28 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 N15 C18 O34 CONECT C24 4 C16 O25 H241 H242 CONECT O25 2 C24 H25 CONECT C28 4 C16 O29 H281 H282 CONECT O29 2 C28 H29 CONECT O32 1 C10 CONECT N33 2 C13 H33 CONECT O34 1 C19 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 CONECT H33 1 N33 END HET RAI 41 HETNAM RAI 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)P HETNAM 2 RAI YRROLIDIN-2-ONE FORMUL RAI C14 H18 N4 O5 RESIDUE RAJ 68 CONECT C28 4 N6 H281 H282 H283 CONECT N6 3 C28 C29 C27 CONECT C29 4 N6 H291 H292 H293 CONECT C27 4 N6 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C20 H251 H252 CONECT C20 3 C25 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C23 CONECT C24 4 C22 F2 F3 F1 CONECT F2 1 C24 CONECT F3 1 C24 CONECT F1 1 C24 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 N5 CONECT N5 3 C18 C17 HN5 CONECT C17 3 N5 O1 C12 CONECT O1 1 C17 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C10 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C15 N4 CONECT N4 3 C10 C9 HN4 CONECT C9 3 N4 N3 C5 CONECT N3 2 C9 C8 CONECT C8 3 N3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C9 C6 C3 CONECT C3 3 C5 C2 N1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N2 H1 CONECT N2 2 C1 C4 CONECT C4 3 N2 N1 H4 CONECT N1 2 C3 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 END HET RAJ 68 HETNAM RAJ N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENY HETNAM 2 RAJ L}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZ HETNAM 3 RAJ AMIDE FORMUL RAJ C29 H29 F3 N6 O1 RESIDUE RAL 61 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C14 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C15 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O11 C12 CONECT O11 2 C11 HO1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 C5 C15 CONECT C15 3 C7 C14 C16 CONECT C16 3 C15 O16 C17 CONECT O16 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET RAL 61 HETNAM RAL RALOXIFENE FORMUL RAL C28 H27 N1 O4 S1 RESIDUE RAM 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RAM 23 HETNAM RAM ALPHA-L-RHAMNOSE FORMUL RAM C6 H12 O5 RESIDUE RAN 37 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 4 N2 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET RAN 37 HETNAM RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETH HETNAM 2 RAN YLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER FORMUL RAN C8 H18 N1 O9 P1 RESIDUE RAO 26 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 C7 CONECT C7 4 O1 HC71 HC72 HC73 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3 HC2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT HC1 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 END HET RAO 26 HETNAM RAO 1-O-METHYL-ALPHA-RHAMNOSE FORMUL RAO C7 H14 O5 RESIDUE RAP 144 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 O5 O6 C11 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT C11 4 C10 C12 C43 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O7 C17 H16 CONECT O7 2 C16 C50 CONECT C17 3 C16 C18 C44 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C45 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 O8 C27 CONECT O8 1 C26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 O10 C29 H28 CONECT O10 2 C28 HO1 CONECT C29 3 C28 C30 C47 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 O11 C33 CONECT O11 1 C32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 C42 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 O12 C40 H39 CONECT O12 2 C39 C52 CONECT C40 4 C39 O13 C41 H40 CONECT O13 2 C40 HO3 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C37 C41 H421 H422 CONECT C43 4 C11 H431 H432 H433 CONECT C44 4 C17 H441 H442 H443 CONECT C45 4 C23 H451 H452 H453 CONECT C46 4 C25 H461 H462 H463 CONECT C47 4 C29 H471 H472 H473 CONECT C48 4 C31 H481 H482 H483 CONECT C49 4 C35 H491 H492 H493 CONECT C50 4 O7 H501 H502 H503 CONECT C51 4 O9 H511 H512 H513 CONECT C52 4 O12 H521 H522 H523 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1 1 O10 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HO3 1 O13 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET RAP 144 HETNAM RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG FORMUL RAP C51 H79 N1 O13 RESIDUE RAR 66 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 H32 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET RAR 66 HETSYN RAR (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimeth HETSYN 2 RAR oxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-o HETSYN 3 RAR ne HETNAM RAR 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalaz HETNAM 2 RAR in-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamin HETNAM 3 RAR e FORMUL RAR C27 H30 N6 O3 RESIDUE RAS 28 CONECT N10 3 C11 C9 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 H24 CONECT C13 3 C12 H13 H23 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H24 1 C12 CONECT H23 1 C13 END HET RAS 28 HETSYN RAS RASAGILINE, BOUND FORM HETNAM RAS (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine FORMUL RAS C12 H15 N1 RESIDUE RAT 20 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5A O5B CONECT O5A 1 C5 CONECT O5B 2 C5 HO5B CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO5B 1 O5B END HET RAT 20 HETSYN RAT D-arabinarate HETNAM RAT D-arabinaric acid FORMUL RAT C5 H8 O7 RESIDUE RAV 34 CONECT C1 4 C2 C6 C12 C13 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O9 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O7 CONECT O7 1 C6 CONECT O8 1 C2 CONECT O9 1 C4 CONECT C12 4 C1 C18 H12 H12A CONECT C13 4 C1 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C12 H18 H18A H18B CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET RAV 34 HETSYN RAV Pentobarbital HETNAM RAV 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)- HETNAM 2 RAV trione FORMUL RAV C11 H18 N2 O3 RESIDUE RAW 95 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C25 C29 C39 C40 CONECT C31 4 C1 H31 H31A H31B CONECT C32 4 C1 H32 H32A H32B CONECT C33 4 C5 H33 H33A H33B CONECT C34 4 C9 H34 H34A H34B CONECT C35 4 C13 H35 H35A H35B CONECT C36 4 C18 H36 H36A H36B CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C26 H38 H38A H38B CONECT C39 4 C30 H39 H39A H39B CONECT C40 4 C30 H40 H40A H40B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET RAW 95 HETNAM RAW beta,beta-caroten-4-one FORMUL RAW C40 H54 O1 RESIDUE RAZ 41 CONECT C01 4 C02 C03 N08 H01 CONECT C02 4 C01 C05 H021 H022 CONECT C03 4 C01 C07 H031 H032 CONECT C05 3 C02 C31 H05 CONECT C07 4 C03 C31 H071 H072 CONECT N08 4 C01 C11 C19 H08 CONECT C09 3 C10 C14 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 N08 C10 H111 H112 CONECT C14 3 C09 C17 C18 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C14 H181 H182 H183 CONECT C19 4 N08 H191 H192 H193 CONECT C31 3 C05 C07 C32 CONECT C32 4 C31 H321 H322 H323 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 N08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET RAZ 41 HETSYN RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE HETNAM RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA HETNAM 2 RAZ MINIUM FORMUL RAZ C14 H26 N1 1+ RESIDUE RB 1 END HET RB 1 HETNAM RB RUBIDIUM ION FORMUL RB Rb1 1+ RESIDUE RB0 22 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 END HET RB0 22 HETNAM RB0 D-ribitol FORMUL RB0 C5 H12 O5 RESIDUE RB1 41 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 C22 N7 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 C9 CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 C9 CONECT C9 3 N8 C4 C11 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O18 CONECT O18 2 C14 H18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H18 1 O18 END HET RB1 41 HETNAM RB1 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3- HETNAM 2 RB1 YL)METHYL]PHENOL FORMUL RB1 C16 H19 N5 O1 RESIDUE RB2 37 CONECT O17 2 C15 H17 CONECT C15 4 O17 O16 C13 H15 CONECT O16 2 C15 H16 CONECT C13 4 C15 O14 N12 H13 CONECT O14 2 C13 H14 CONECT N12 3 C13 C6 H12 CONECT C6 4 N12 C5 C1 H6 CONECT C5 4 C6 C8 C4 H5 CONECT C8 4 C5 O10 O9 H8 CONECT O10 2 C8 H10 CONECT O9 2 C8 C11 CONECT C11 4 O9 H111 H112 H113 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 CL C2 H3 CONECT CL 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 H11 H12A CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H12 1 N12 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 END HET RB2 37 HETNAM RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO HETNAM 2 RB2 )ETHANE-1,1,2-TRIOL FORMUL RB2 C10 H20 Cl1 N1 O5 RESIDUE RB3 42 CONECT O1M 2 C1A C1 CONECT C1A 3 O1M O1A C2A CONECT O1A 1 C1A CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A H4A1 H4A2 H4A3 CONECT O3A 2 C3A C1B CONECT C1B 3 O3A O1B C2B CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B H4B1 H4B2 H4B3 CONECT O3B 2 C3B C1C CONECT C1C 3 O3B O1C C2C CONECT O1C 1 C1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C O3C H1 CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT O3C 2 C3C H3C CONECT C1 4 O1M H11 H12 H13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H1 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H3C 1 O3C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET RB3 42 HETSYN RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUT HETSYN 2 RB3 ANOYL]OXY}BUTANOATE HETNAM RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-MET HETNAM 2 RB3 HYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE FORMUL RB3 C13 H22 O7 RESIDUE RB4 57 CONECT C1 3 C2 C5 C8 CONECT N1 3 C8 C9 HN1 CONECT O1 1 C2 CONECT S1 2 C7 C8 CONECT C2 3 C1 O1 O2 CONECT N2 3 C10 C11 HN2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H3A CONECT N3 3 C20 C21 HN3 CONECT O3 1 C9 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C1 C6 C7 CONECT C6 3 C5 C14 C18 CONECT C7 3 S1 C5 H7 CONECT C8 3 C1 N1 S1 CONECT C9 3 N1 O3 C10 CONECT C10 4 N2 C9 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C19 C21 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C6 C17 H18 CONECT C19 3 C13 C20 C22 CONECT C20 3 N3 C19 C25 CONECT C21 3 N3 C13 H21 CONECT C22 3 C19 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN3 1 N3 END HET RB4 57 HETNAM RB4 ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phe HETNAM 2 RB4 nylthiophene-3-carboxylate FORMUL RB4 C25 H25 N3 O3 S1 RESIDUE RB5 20 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 H5 CONECT O5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 END HET RB5 20 HETNAM RB5 D-ribose FORMUL RB5 C5 H10 O5 RESIDUE RB6 60 CONECT OAX 1 CAW CONECT CAW 3 OAX CAY N CONECT CAY 3 CAW CBB NAZ CONECT CBB 3 CAY NBF NBC CONECT NBF 2 CBB SBE CONECT SBE 2 NBF CBD CONECT CBD 3 SBE NBG NBC CONECT NBG 3 CBD H1 H2 CONECT NBC 2 CBB CBD CONECT NAZ 2 CAY OBA CONECT OBA 2 NAZ H3 CONECT N 3 CAW CA H4 CONECT CA 4 N C CB H5 CONECT C 3 CA O H6 CONECT O 1 C CONECT CB 4 CA SAS NAC H7 CONECT SAS 2 CB CAR CONECT CAR 4 SAS CAE H8 H9 CONECT NAC 3 CB CAD H10 CONECT CAD 3 NAC CBH CAE CONECT CBH 3 CAD OBI OBJ CONECT OBI 2 CBH H11 CONECT OBJ 1 CBH CONECT CAE 3 CAR CAD CAF CONECT CAF 4 CAE CAG H12 H13 CONECT CAG 3 CAF CAH CAQ CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT CAQ 3 CAG CAP H14 CONECT CAP 4 CAQ NAJ H15 H16 CONECT NAJ 3 CAH CAP CAK CONECT CAK 4 NAJ CAL CAO H17 CONECT CAL 4 CAK CAM H18 H19 CONECT CAM 4 CAL NAN H20 H21 CONECT NAN 3 CAM CAO H22 CONECT CAO 4 CAK NAN H24 H25 CONECT H1 1 NBG CONECT H2 1 NBG CONECT H3 1 OBA CONECT H4 1 N CONECT H5 1 CA CONECT H6 1 C CONECT H7 1 CB CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 NAC CONECT H11 1 OBI CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAQ CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 NAN CONECT H24 1 CAO CONECT H25 1 CAO END HET RB6 60 HETSYN RB6 BAL 9141, bound form; ceftobiprole, bound form HETNAM RB6 (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl) HETNAM 2 RB6 -2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1- HETNAM 3 RB6 [(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methy HETNAM 4 RB6 l)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL RB6 C20 H24 N8 O6 S2 RESIDUE RB9 65 CONECT C1 3 C2 C5 C8 CONECT N1 3 C2 C3 HN1 CONECT O1 1 C2 CONECT S1 2 C7 C8 CONECT C2 3 C1 N1 O1 CONECT N2 3 C8 C9 HN2 CONECT O2 1 C9 CONECT C3 4 N1 C4 H3 H3A CONECT N3 3 C10 C11 HN3 CONECT C4 3 C3 C19 C23 CONECT N4 3 C24 C25 HN4 CONECT C5 3 C1 C6 C7 CONECT C6 3 C5 C14 C18 CONECT C7 3 S1 C5 H7 CONECT C8 3 C1 S1 N2 CONECT C9 3 N2 O2 C10 CONECT C10 4 N3 C9 H10 H10A CONECT C11 4 N3 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C24 C26 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C6 C17 H18 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C4 C22 H23 CONECT C24 3 N4 C13 H24 CONECT C25 3 N4 C26 C30 CONECT C26 3 C13 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET RB9 65 HETNAM RB9 N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4- HETNAM 2 RB9 phenylthiophene-3-carboxamide FORMUL RB9 C30 H28 N4 O2 S1 RESIDUE RBC 70 CONECT N0 3 C11 C1D HN0 CONECT C11 4 N0 C1 H111 H112 CONECT C1 4 C11 O0 C2 H1 CONECT O0 2 C1 C12 CONECT C12 4 O0 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C23 H17 CONECT C23 3 C17 C25 H23 CONECT C25 3 C23 C24 H25 CONECT C24 3 C25 C18 H24 CONECT C18 3 C16 C24 C19 CONECT C19 3 C13 C18 H19 CONECT C2 4 C1 C3 C1C H2 CONECT C3 3 C2 C1B C4 CONECT C1B 3 C3 C1A H1B CONECT C1A 3 C1B C6 H1A CONECT C6 3 C1A C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 OI CA CONECT OI 1 C9 CONECT CA 3 C9 CB CD CONECT CB 3 CA CC HB CONECT CC 3 CB CH HC CONECT CH 3 CC CE HH CONECT CE 3 CH CD HE CONECT CD 3 CA CE CL CONECT CL 1 CD CONECT C1C 4 C2 C21 C1D H1C CONECT C21 4 C1C O31 H211 H212 CONECT O31 2 C21 C41 CONECT C41 4 O31 H411 H412 H413 CONECT C1D 4 N0 C1C H1D1 H1D2 CONECT HN0 1 N0 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H1B 1 C1B CONECT H1A 1 C1A CONECT H5 1 C5 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HB 1 CB CONECT HC 1 CC CONECT HH 1 CH CONECT HE 1 CE CONECT H1C 1 C1C CONECT H211 1 C21 CONECT H212 1 C21 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H1D1 1 C1D CONECT H1D2 1 C1D END HET RBC 70 HETNAM RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPER HETNAM 2 RBC IDIN-4-YL]BENZYL 2-CHLOROBENZOATE FORMUL RBC C32 H32 Cl1 N1 O4 RESIDUE RBE 37 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT N1 4 C1 C5 HN11 HN12 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET RBE 37 HETSYN RBE NOR-BENZOYLECGONINE HETNAM RBE 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC HETNAM 2 RBE ACID FORMUL RBE C15 H17 N1 O4 RESIDUE RBF 47 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 HC6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HC71 HC72 HC73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HC81 HC82 HC83 CONECT C9 3 C8 C9A HC9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' HC11 HC12 CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT HC71 1 C7M CONECT HC72 1 C7M CONECT HC73 1 C7M CONECT HC81 1 C8M CONECT HC82 1 C8M CONECT HC83 1 C8M CONECT HC9 1 C9 CONECT HC11 1 C1' CONECT HC12 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HO5' 1 O5' END HET RBF 47 HETSYN RBF RIBOFLAVINE; VITAMIN B2 HETNAM RBF RIBOFLAVIN FORMUL RBF C17 H20 N4 O6 RESIDUE RBL 20 CONECT C2 4 C3 O1 H2 H2A CONECT C3 3 C2 C5 O4 CONECT C5 4 C3 O13 C6 H5 CONECT O13 2 C5 HO13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 HO14 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 HO8 CONECT O4 1 C3 CONECT O1 2 C2 HO1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT HO13 1 O13 CONECT H6 1 C6 CONECT HO14 1 O14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO1 1 O1 END HET RBL 20 HETNAM RBL D-ribulose FORMUL RBL C5 H10 O5 RESIDUE RBP 47 CONECT N13 3 C12 C14 H13 CONECT C12 4 N13 C11 H121 H122 CONECT C11 4 C12 C3 H111 H112 CONECT C3 4 C11 C4 C2 H3 CONECT C4 3 C3 C10 C5 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 BR C6 CONECT BR 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C2 4 C3 O1 C14 H2 CONECT O1 2 C2 C15 CONECT C15 4 O1 C16 H151 H152 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C23 H24 CONECT C23 3 C19 C24 C25 CONECT C25 3 C16 C23 H25 CONECT C14 4 N13 C2 H141 H142 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H141 1 C14 CONECT H142 1 C14 END HET RBP 47 HETSYN RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPER HETSYN 2 RBP IDINE HETNAM RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDI HETNAM 2 RBP NE FORMUL RBP C22 H22 Br1 N1 O1 RESIDUE RBS 36 CONECT O61 1 C10 CONECT C10 3 O61 C11 N11 CONECT C11 3 C10 C51 H111 CONECT C51 3 C11 H511 H512 CONECT N11 3 C10 C9 HN11 CONECT C9 3 N11 C8 C13 CONECT C8 3 C9 C7 H8 CONECT C13 3 C9 C17 H13 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C7 N2 CONECT C7 3 C8 C18 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C18 C19 CONECT N1 3 C6 C5 HN1 CONECT C5 3 N1 C4 C20 CONECT C4 3 C5 C3 H4 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C3 H22 CONECT C3 3 C4 C22 H3 CONECT H111 1 C11 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3 1 C3 END HET RBS 36 HETNAM RBS N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE FORMUL RBS C17 H14 N4 O1 RESIDUE RBT 123 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 4 C20 C22 O10 H21 CONECT C22 4 C21 C23 C32 H22 CONECT C23 4 C22 C24 O9 H23 CONECT C24 4 C23 C25 C33 H24 CONECT C25 4 C24 C26 O7 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 C39 C40 N2 N3 CONECT C39 4 C38 C41 H391 H392 CONECT C40 4 C38 C42 H401 H402 CONECT C41 4 C39 N4 H411 H412 CONECT C42 4 C40 N4 H421 H422 CONECT C43 4 C44 N4 H431 H432 CONECT C44 4 C43 C45 C46 H44 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT N1 3 C2 C15 HN1 CONECT N2 3 C3 C38 HN2 CONECT N3 2 C4 C38 CONECT N4 3 C41 C42 C43 CONECT O1 1 C1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10 CONECT O11 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10 1 O10 END HET RBT 123 HETSYN RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,1 HETSYN 2 RBT 8,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19, HETSYN 3 RBT 21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,13)TRI HETSYN 4 RBT ENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)IMIDAZOLE-2,4' HETSYN 5 RBT -PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-ACETATE; ANSAMYC HETSYN 6 RBT IN HETNAM RBT RIFABUTIN FORMUL RBT C46 H62 N4 O11 RESIDUE RBU 50 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 C6 CONECT RU 3 N1 N3 N5 CONECT N1 3 C1 C5 RU CONECT N2 2 C6 C10 CONECT N3 3 RU C11 C15 CONECT N4 2 C16 C20 CONECT N5 3 RU C21 C23 CONECT N6 3 C21 C22 HN6 CONECT C6 3 C5 N2 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 H20 CONECT C21 3 N5 N6 H21 CONECT C22 3 N6 C23 H22 CONECT C23 3 N5 C22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET RBU 50 HETNAM RBU RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE FORMUL RBU C23 H20 N6 Ru1 RESIDUE RBV 29 CONECT N1 3 N2 C5 C1' CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 C6 CONECT N3 3 C6 HN3 HN3A CONECT O3 1 C6 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C6 3 C3 N3 O3 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET RBV 29 HETSYN RBV Ribavirin HETNAM RBV 1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamid HETNAM 2 RBV e FORMUL RBV C8 H12 N4 O5 RESIDUE RBY 61 CONECT PA 4 O5' CX O2A O1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 PA PB HX1 HX2 CONECT PB 4 CX O1B OR5 O2B CONECT O1B 1 PB CONECT OR5 2 PB CR5 CONECT CR5 4 OR5 CR4 HR51 HR52 CONECT CR4 4 CR5 OR4 CR3 HR4 CONECT OR4 2 CR4 CR1 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 OR2 CR1 HR2 CONECT OR2 2 CR2 HOR2 CONECT CR1 4 OR4 CR2 OR1 HR1 CONECT OR1 2 CR1 HOR1 CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O1A 2 PA HO1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HX1 1 CX CONECT HX2 1 CX CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HOR2 1 OR2 CONECT HR1 1 CR1 CONECT HOR1 1 OR1 xxCONECT HO2B 1 O2B xxCONECT HO1A 1 O1A CONECT HR3 1 CR3 CONECT HR4 1 CR4 END HET RBY 61 HETNAM RBY METHYLENE ADP-BETA-XYLOSE FORMUL RBY C16 H25 N5 O13 P2 RESIDUE RBZ 43 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H7 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET RBZ 43 HETNAM RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE FORMUL RBZ C14 H19 N2 O7 P1 RESIDUE RC1 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 P2 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 C8 O11 O12 O13 CONECT O11 2 P2 H11 CONECT O12 1 P2 CONECT O13 2 P2 H13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 xxCONECT H11 1 O11 xxCONECT H13 1 O13 END HET RC1 41 HETNAM RC1 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H HETNAM 2 RC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID FORMUL RC1 C10 H16 O13 P2 RESIDUE RC2 46 CONECT C 3 O N01 C12 CONECT N 3 C12 HN HNA CONECT O 1 C CONECT S 2 C03 C08 CONECT C01 4 N02 C09 H01 H01A CONECT N01 3 C C14 HN01 CONECT O01 1 C04 CONECT C02 4 N02 C05 H02 H02A CONECT N02 3 C01 C02 HN02 CONECT C03 3 S N04 N05 CONECT N03 3 C05 C09 C16 CONECT C04 3 O01 N04 C07 CONECT N04 3 C03 C04 N06 CONECT C05 4 C02 N03 H05 H05A CONECT N05 2 C03 C16 CONECT C06 3 C11 C13 H06 CONECT N06 2 N04 C08 CONECT C07 3 C04 C16 H07 CONECT C08 3 S N06 C10 CONECT C09 4 C01 N03 H09 H09A CONECT C10 3 C08 C11 C15 CONECT C11 3 C06 C10 H11 CONECT C12 4 C N H12 H12A CONECT C13 3 C06 C14 H13 CONECT C14 3 N01 C13 C15 CONECT C15 3 C10 C14 H15 CONECT C16 3 N03 N05 C07 CONECT HN 1 N CONECT HNA 1 N CONECT H01 1 C01 CONECT H01A 1 C01 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HN02 1 N02 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET RC2 46 HETNAM RC2 N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3, HETNAM 2 RC2 2-a]pyrimidin-2-yl]phenyl}glycinamide FORMUL RC2 C17 H19 N7 O2 S1 RESIDUE RC7 43 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CA1 4 C1 CB1 HA11 HA12 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 ND1 CD3 CONECT ND1 2 CG1 CE3 CONECT CD3 3 CG1 NE1 HD3 CONECT NE1 3 CD3 CE3 HNE1 CONECT CE3 3 ND1 NE1 HE3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD3 1 CD3 CONECT HNE1 1 NE1 CONECT HE3 1 CE3 END HET RC7 43 HETSYN RC7 CHROMOPHORE (HIS, TYR, GLY) HETNAM RC7 {(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)ETHYL] HETNAM 2 RC7 -5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE FORMUL RC7 C17 H18 N4 O4 RESIDUE RC8 61 CONECT C2 3 N2 N1 N3 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT C9 4 C10 N9 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C12 4 C15 C13 N2 H12 CONECT C14 4 C13 H14 H14A H14B CONECT O1 2 C15 HO1 CONECT C15 4 C12 O1 H15 H15A CONECT C13 4 C12 C14 H13 H13A CONECT N2 3 C2 C12 HN2 CONECT N1 2 C2 C6 CONECT N9 3 C4 C8 C9 CONECT C11 4 C9 H11 H11A H11B CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N6 3 C6 CA' HN6 CONECT CA' 4 N6 C1' HA' HA'A CONECT C1' 3 CA' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' C1B CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C1B 3 C4' N1B C2B CONECT N1B 2 C1B C5B CONECT C5B 3 N1B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C1B C3B H2B CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN6 1 N6 CONECT HA' 1 CA' CONECT HA'A 1 CA' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET RC8 61 HETNAM RC8 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)ami HETNAM 2 RC8 no]-9H-purin-2-yl}amino)butan-1-ol FORMUL RC8 C24 H29 N7 O1 RESIDUE RCA 37 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 C3 N1 C6 CONECT C1 3 N1 N2 O1 CONECT N1 3 C5 C1 H1 CONECT C2 3 O2 C3 N2 CONECT N2 3 C1 C2 H2 CONECT O1 1 C1 CONECT C11 4 N4 C12 C7 H11 CONECT O4 1 C10 CONECT O3 1 C9 CONECT N4 3 C11 C10 H4 CONECT C10 3 O4 N4 N3 CONECT C12 4 C11 O5 H122 H121 CONECT O5 2 C12 H5 CONECT C7 4 C11 C9 C6 C8 CONECT N3 3 C10 C9 H3 CONECT C9 3 O3 C7 N3 CONECT C6 4 C5 C7 H62 H61 CONECT C8 4 C7 H83 H82 H81 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H5 1 O5 CONECT H3 1 N3 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 END HET RCA 37 HETSYN RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]METHY HETSYN 2 RCA L-6-HYDRO-6-HYDROXYMETHYL-THYMINE HETNAM RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMI HETNAM 2 RCA DIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL RCA C12 H16 N4 O5 RESIDUE RCB 78 CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A C4B CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B C4C CONECT C1C 4 O1C C2C O5C H1C CONECT O1C 2 C1C C1D CONECT C1D 3 O1C C2D C6D CONECT N1D 3 O2D O3D C4D CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 3 C1D C3D H2D CONECT O2D 1 N1D CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 3 C2D C4D H3D CONECT O3D 1 N1D CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C4B 4 O1A C3B C5B H4B CONECT C4C 4 O1B C3C C5C H4C CONECT C4D 3 N1D C3D C5D CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 3 C4D C6D H5D CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 3 C1D C5D H6D CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D END HET RCB 78 HETSYN RCB p-nitrophenyl beta-D-cellotrioside HETNAM RCB 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-gluco HETNAM 2 RCB pyranosyl-(1->4)-beta-D-glucopyranoside FORMUL RCB C24 H35 N1 O18 RESIDUE RCC 84 CONECT NA 2 C1A C4A CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 CHC CONECT ND 3 C1D C4D HND CONECT C1A 3 NA C2A CHA CONECT O1A 1 CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 4 C1A C3A CAA H2A CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CED CGD CONECT C3A 4 C2A C4A CMA H3A CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 4 C3C CBC HAC HACA CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 4 CAC HBC HBCA HBCB CONECT CBD 4 CAD CGD CHA HBD CONECT OBD 1 CAD CONECT CED 4 O2D HED HEDA HEDB CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A HHB CONECT CHC 3 OC C1C HHC CONECT CHD 4 C1D C4C HHD HHDA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNB 1 NB CONECT HNC 1 NC CONECT HND 1 ND CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBD 1 CBD CONECT HED 1 CED CONECT HEDA 1 CED CONECT HEDB 1 CED CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HHDA 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HO2A 1 O2A END HET RCC 84 HETSYN RCC Red chlorophyll catabolite HETNAM RCC 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihy HETNAM 2 RCC dro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-f HETNAM 3 RCC ormyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbony HETNAM 4 RCC l)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)- HETNAM 5 RCC ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic HETNAM 6 RCC acid FORMUL RCC C35 H38 N4 O7 RESIDUE RCE 38 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT HN3 1 N3 END HET RCE 38 HETNAM RCE 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D- HETNAM 2 RCE gulofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL RCE C11 H15 N2 O9 P1 RESIDUE RCL 55 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET RCL 55 HETNAM RCL RICINOLEIC ACID FORMUL RCL C18 H34 O3 RESIDUE RCM 31 CONECT O2 1 C14 CONECT C14 3 O2 N3 N2 CONECT N3 3 C14 C17 C12 CONECT C17 4 N3 H1 H2 H3 CONECT C12 3 N3 O1 C11 CONECT O1 1 C12 CONECT N2 3 C14 C11 H4 CONECT C11 4 C12 N2 C10 H5 CONECT C10 4 C11 C7 H6 H7 CONECT C7 3 C10 C2 C8 CONECT C2 3 C7 C3 C1 CONECT C8 3 C7 N1 H8 CONECT N1 3 C8 C3 H9 CONECT C3 3 C2 N1 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H10 CONECT C6 3 C5 C1 H11 CONECT C1 3 C2 C6 H12 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 N2 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C8 CONECT H9 1 N1 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C1 END HET RCM 31 HETNAM RCM (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazo HETNAM 2 RCM lidine-2,4-dione FORMUL RCM C13 H12 Cl1 N3 O2 RESIDUE RCO 14 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 H1 CONECT O3 2 C3 H3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H3 1 O3 END HET RCO 14 HETSYN RCO 1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE HETNAM RCO RESORCINOL FORMUL RCO C6 H6 O2 RESIDUE RCP 71 CONECT C29 4 C30 N26 H291 H292 CONECT C30 4 C29 O28 H301 H302 CONECT O28 2 C30 C28 CONECT C28 4 O28 C27 H281 H282 CONECT C27 4 C28 N26 H271 H272 CONECT N26 3 C29 C27 C26 CONECT C26 3 N26 O26 C25 CONECT O26 1 C26 CONECT C25 4 C26 C24 C23 H25 CONECT C24 4 C25 N20 H241 H242 CONECT C23 4 C25 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C24 C21 C20 CONECT C20 4 N20 C19 C17 H20 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 N15 H181 H182 CONECT C17 4 C20 C16 H171 H172 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C18 C16 C15 CONECT C15 3 N15 O15 C14 CONECT O15 1 C15 CONECT C14 3 C15 C1 C13 CONECT C1 3 C14 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 C9 CONECT C13 3 C14 C8 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET RCP 71 HETNAM RCP (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)- HETNAM 2 RCP 1,4'-BIPIPERIDINE FORMUL RCP C30 H35 N3 O3 RESIDUE RCS 39 CONECT S1 4 N2 O5 O6 C14 CONECT C1 4 RE1 C2 C4 H13 CONECT O1 1 C6 CONECT C2 4 C1 RE1 C3 C9 CONECT O2 1 C7 CONECT C3 4 RE1 C2 C5 H10 CONECT O3 1 C8 CONECT C4 4 C1 RE1 C5 H12 CONECT C5 4 RE1 C3 C4 H11 CONECT C6 2 O1 RE1 CONECT C7 2 RE1 O2 CONECT C8 2 RE1 O3 CONECT C9 3 C2 N1 O4 CONECT N1 3 C9 C10 H1 CONECT C10 4 N1 C11 H2 H3 CONECT O4 1 C9 CONECT C11 3 C10 C12 C16 CONECT N2 3 S1 H4 H5 CONECT O5 1 S1 CONECT C12 3 C11 C13 H6 CONECT O6 1 S1 CONECT C13 3 C12 C14 H7 CONECT C14 3 S1 C13 C15 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 H9 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C3 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C1 END HET RCS 39 HETNAM RCS triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenz HETNAM 2 RCS ene-sulfonamide rhenium(I) FORMUL RCS C16 H13 N2 O6 Re1 S1 RESIDUE RCY 36 CONECT C1C 4 C1X H1C H1CA H1CB CONECT O1G 1 C1P CONECT O1H 1 C1Q CONECT O1J 1 N1V CONECT C1L 4 C1P C1S H1L H1LA CONECT C1M 4 C1U C1W H1M H1MA CONECT C1P 3 O1G C1L N1R CONECT C1Q 3 O1H N1R C1S CONECT N1R 3 C1P C1Q C1U CONECT C1S 4 C1L C1Q H1S H1SA CONECT C1U 4 C1M N1R C1X H1U CONECT C1V 4 C1X H1V H1VA H1VB CONECT N1V 3 O1J C1W C1X CONECT C1W 4 C1M N1V C1Y C1Z CONECT C1X 4 C1C C1U C1V N1V CONECT C1Y 4 C1W H1Y H1YA H1YB CONECT C1Z 4 C1W H1Z H1ZA H1ZB CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H1U 1 C1U CONECT H1V 1 C1V CONECT H1VA 1 C1V CONECT H1VB 1 C1V CONECT H1Y 1 C1Y CONECT H1YA 1 C1Y CONECT H1YB 1 C1Y CONECT H1Z 1 C1Z CONECT H1ZA 1 C1Z CONECT H1ZB 1 C1Z END HET RCY 36 HETSYN RCY 3-Maleimido-PROXYL (bound form) HETNAM RCY (3'R)-1'-oxyl-2',2',5',5'-tetramethyl-1,3'-bipyrrolidin HETNAM 2 RCY e-2,5-dione FORMUL RCY C12 H19 N2 O3 RESIDUE RCZ 73 CONECT N1 3 C12 C10 RU CONECT C6 3 C5 N3 C7 CONECT C5 3 C6 C4 C1 CONECT C4 3 C5 C3 H4 CONECT N4 2 C13 C7 CONECT N3 2 C6 C15 CONECT C2 3 N2 C3 H2 CONECT CL 1 C18 CONECT C18 3 CL C14 C17 CONECT C14 3 C18 C13 H14 CONECT C13 3 N4 C14 C15 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 H17 CONECT C7 3 C6 N4 C8 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 H11 CONECT C12 3 N1 C11 H12 CONECT C10 3 N1 C8 C1 CONECT N2 3 C2 RU C1 CONECT C3 3 C4 C2 H3 CONECT C1 3 C5 C10 N2 CONECT N5 3 RU C20 C19 CONECT C20 3 N5 C21 H20 CONECT C21 3 C20 N6 H21 CONECT N6 2 C21 C22 CONECT C19 3 N5 C22 C26 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N7 C26 CONECT N7 2 C25 C27 CONECT C27 3 N7 C28 H27 CONECT C28 3 C27 N8 H28 CONECT C26 3 C19 C25 N8 CONECT N8 3 RU C28 C26 CONECT N9 3 RU C30 C29 CONECT C30 3 N9 C31 H30 CONECT C31 3 C30 N10 H31 CONECT N10 2 C31 C32 CONECT C32 3 N10 C29 C33 CONECT C29 3 N9 C32 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 N11 CONECT C36 3 C29 C35 N12 CONECT N12 3 RU C36 C38 CONECT N11 2 C35 C37 CONECT C37 3 N11 C38 H37 CONECT C38 3 N12 C37 H38 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET RCZ 73 HETNAM RCZ Ru(TAP)2(Cl-dppz) complex FORMUL RCZ C38 H21 Cl1 N12 Ru1 2+ RESIDUE RDA 46 CONECT C7 4 O4 H71 H72 H73 CONECT O4 2 C7 C6 CONECT C6 3 O4 O3 C5 CONECT O3 1 C6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 O2 C3 CONECT O2 2 C4 HO2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O1 C1 CONECT O1 2 C2 HO1 CONECT C1 3 C2 CL C8 CONECT CL 1 C1 CONECT C8 3 C5 C1 C9 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 N1 CONECT O5 1 C11 CONECT N1 3 C11 C12 HN1 CONECT C12 3 N1 C18 C13 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 O8 C15 CONECT O8 2 C17 HO8 CONECT C15 3 C17 O7 C14 CONECT O7 2 C15 C16 CONECT C16 4 O7 H161 H162 H163 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 O6 CONECT O6 2 C13 HO6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT HO8 1 O8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H14 1 C14 CONECT HO6 1 O6 END HET RDA 46 HETNAM RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AM HETNAM 2 RDA INO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE FORMUL RDA C18 H18 Cl1 N1 O8 RESIDUE RDC 42 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 O6 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RDC 42 HETSYN RDC MONORDEN HETNAM RDC RADICICOL FORMUL RDC C18 H17 Cl1 O6 RESIDUE RDD 29 CONECT C2 3 N3 O2 N1 CONECT C6 3 O6 N5 N1 CONECT C4 3 N5 O4 N3 CONECT O6 1 C6 CONECT N5 3 C6 C4 HN5 CONECT O4 1 C4 CONECT N3 3 C2 C4 HN3 CONECT O2 1 C2 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET RDD 29 HETNAM RDD 1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione FORMUL RDD C8 H11 N3 O7 RESIDUE RDE 47 CONECT CAC 4 OAP HAC1 HAC2 HAC3 CONECT OAP 2 CAC CBA CONECT CBA 3 OAP CAW CAY CONECT CAW 3 CBA OAN CAJ CONECT OAN 2 CAW CAA CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT CAJ 3 CAW CAS HAJ1 CONECT CAS 3 CAJ NAD CAZ CONECT NAD 3 CAS HAD HAC CONECT CAZ 3 CAS OAO CAY CONECT OAO 2 CAZ CAB CONECT CAB 4 OAO HAB1 HAB2 HAB3 CONECT CAY 3 CBA CAZ CAM CONECT CAM 4 CAY CAL HAM1 HAM2 CONECT CAL 4 CAM OAQ HAL1 HAL2 CONECT OAQ 2 CAL CAR CONECT CAR 3 OAQ OAE CAX CONECT OAE 1 CAR CONECT CAX 3 CAR CAK CAU CONECT CAK 3 CAX CAV HAK1 CONECT CAV 3 CAK CLAH CAT CONECT CLAH 1 CAV CONECT CAT 3 CAV OAF CAI CONECT OAF 2 CAT HAA CONECT CAI 3 CAT CAU HAI1 CONECT CAU 3 CAX CAI OAG CONECT OAG 2 CAU HAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAD 1 NAD CONECT HAC 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAA 1 OAF CONECT HAI1 1 CAI CONECT HAB 1 OAG END HET RDE 47 HETNAM RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DI HETNAM 2 RDE HYDROXYBENZOATE FORMUL RDE C18 H20 Cl1 N1 O7 RESIDUE RDF 71 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 O1 O1P O2P N CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT N 3 P CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H6 CONECT CA1 4 N1 C7 CB1 HA1 CONECT C7 3 CA1 O6 OXT CONECT O6 1 C7 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 NE1 HD1 CONECT CD21 3 CG1 CE2 CE3 CONECT NE1 3CD11 CE2 HE1 CONECT CE2 3CD21 NE1 CZ2 CONECT CE3 3CD21 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C7 HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 xxCONECT HOP2 1 O2P CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H6 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1CD11 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET RDF 71 HETSYN RDF PHOSPHORAMIDON HETNAM RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCY HETNAM 2 RDF L-L-TRYPTOPHAN FORMUL RDF C23 H34 N3 O10 P1 RESIDUE RDI 48 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C7 H2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 O4 CONECT C6 4 C5 C7 CL1 H6 CONECT C7 4 C2 C6 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 O6 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 1 C3 CONECT O4 1 C5 CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET RDI 48 HETNAM RDI RADICICOL FORMUL RDI C18 H23 Cl1 O6 RESIDUE RDL 37 CONECT O15 2 C15 H15O CONECT C15 4 O15 C14 H151 H152 CONECT C14 4 C15 O14 C13 H141 CONECT O14 2 C14 H14O CONECT C13 4 C14 O13 C12 H131 CONECT O13 2 C13 H13O CONECT C12 4 C13 O12 C11 H121 CONECT O12 2 C12 H12O CONECT C11 4 C12 N9 H111 H112 CONECT N9 3 C11 C8 C10 CONECT C8 3 N9 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C10 3 N9 C5 N1 CONECT C5 3 C10 N6 C4 CONECT N6 3 C7 C5 HN6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C10 C2 HN1 CONECT O2 1 C2 CONECT H15O 1 O15 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H14O 1 O14 CONECT H131 1 C13 CONECT H13O 1 O13 CONECT H121 1 C12 CONECT H12O 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN6 1 N6 CONECT HN3 1 N3 CONECT HN1 1 N1 END HET RDL 37 HETNAM RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE FORMUL RDL C11 H14 N4 O8 RESIDUE RDP 25 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O1' CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1' 2 P C1' CONECT C1' 4 O1' C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET RDP 25 HETNAM RDP ALPHA-D-RIBOSE-1-PHOSPHATE FORMUL RDP C5 H11 O8 P1 RESIDUE RDR 54 CONECT O15 2 C10 H15 CONECT C10 4 O15 C6 H101 H102 CONECT C6 4 C10 N2 H61 H62 CONECT N2 3 C6 C5 C1 CONECT C5 3 N2 C7 C9 CONECT C7 3 C5 C11 C3 CONECT C11 3 C7 N16 H11 CONECT N16 2 C11 C14 CONECT C14 3 N16 C9 H14 CONECT C9 3 C5 C14 H9 CONECT C3 3 C7 C1 H3 CONECT C1 3 N2 C3 C4 CONECT C4 4 C1 N8 H41 H42 CONECT N8 3 C4 C12 C13 CONECT C12 3 N8 O18 C17 CONECT O18 1 C12 CONECT C17 4 C12 N20 H171 H172 CONECT N20 3 C17 C19 S21 CONECT C19 4 N20 C13 H191 H192 CONECT C13 4 N8 C19 H131 H132 CONECT S21 4 N20 O23 O24 C22 CONECT O23 1 S21 CONECT O24 1 S21 CONECT C22 3 S21 C25 S26 CONECT C25 3 C22 C27 H25 CONECT C27 3 C25 C28 C29 CONECT C28 3 C27 S26 C30 CONECT S26 2 C22 C28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 CL33 C31 CONECT CL33 1 C32 CONECT C31 3 C32 C29 H31 CONECT C29 3 C27 C31 H29 CONECT H15 1 O15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 END HET RDR 54 HETNAM RDR 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDRO HETNAM 2 RDR XYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN HETNAM 3 RDR -2-ONE FORMUL RDR C22 H21 Cl1 N4 O4 S2 RESIDUE RDT 37 CONECT CAA 4 OAK HAA HAAA HAAB CONECT CAB 4 OAL HAB HABA HABB CONECT CAC 4 CAQ HAC HACA HACB CONECT NAD 3 SAS HNAD HNAA CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAM CAN HAG CONECT CAH 3 CAO CAP HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI NAR HAJ HAJA CONECT OAK 2 CAA CAN CONECT OAL 2 CAB CAO CONECT CAM 3 CAG CAI CAP CONECT CAN 3 CAG OAK CAO CONECT CAO 3 CAH OAL CAN CONECT CAP 3 CAH CAM CAQ CONECT CAQ 4 CAC CAP NAR HAQ CONECT NAR 3 CAJ CAQ SAS CONECT SAS 4 NAD OAE OAF NAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ END HET RDT 37 HETNAM RDT (1R)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1 HETNAM 2 RDT H)-sulfonamide FORMUL RDT C12 H18 N2 O4 S1 RESIDUE RE 1 END HET RE 1 HETNAM RE RHENIUM FORMUL RE Re1 RESIDUE RE0 29 CONECT N 3 CA HN H2 CONECT CA 4 N CB C H9 CONECT CB 4 CA CG H10 H10A CONECT CG 4 CB OG CD1 CD2 CONECT OG 2 CG HOG CONECT CD1 3 CG OD1 NE1 CONECT OD1 1 CD1 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 H17 CONECT CH2 3 CZ2 CZ3 H18 CONECT CZ3 3 CH2 CE3 H19 CONECT CE3 3 CZ3 CD2 H20 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT H9 1 CA CONECT H10 1 CB CONECT H10A 1 CB CONECT HOG 1 OG CONECT HNE1 1 NE1 CONECT H17 1 CZ2 CONECT H18 1 CH2 CONECT H19 1 CZ3 CONECT H20 1 CE3 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET RE0 29 HETNAM RE0 3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-al HETNAM 2 RE0 anine FORMUL RE0 C11 H12 N2 O4 RESIDUE RE1 43 CONECT N2 4 C4 H1 H2 H3 CONECT C4 4 N2 C5 H4 H5 CONECT C5 3 C4 N3 O3 CONECT N3 3 C5 C6 H6 CONECT C6 4 N3 C7 C13 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 C9 C11 H14 H15 CONECT C11 3 C10 N4 O6 CONECT N4 3 C11 C12 H16 CONECT C12 4 N4 P1 C14 H17 CONECT P1 4 C12 O7 O8 O9 CONECT O3 1 C5 CONECT C13 3 C6 O4 O5 CONECT O4 1 C13 CONECT O5 1 C13 CONECT O6 1 C11 CONECT C14 4 C12 H18 H19 H20 CONECT O7 1 P1 CONECT O8 1 P1 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 N3 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 N4 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT O9 2 P1 H9O xxCONECT H9O 1 O9 END HET RE1 43 HETNAM RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE FORMUL RE1 C11 H21 N3 O7 P1 1- RESIDUE RE2 31 CONECT C2 3 C3 C1 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O17 CONECT C8 4 C7 C9 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 C1 CONECT C1 3 C2 C6 H1 CONECT O17 2 C4 HO17 CONECT O16 2 C2 HO16 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 O15 C11 CONECT O15 2 C12 HO15 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO17 1 O17 CONECT HO16 1 O16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H11 1 C11 CONECT H10 1 C10 END HET RE2 31 HETSYN RE2 Dihydroresveratrol HETNAM RE2 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol FORMUL RE2 C14 H14 O3 RESIDUE RE3 29 CONECT N 3 CA HN H2 CONECT CA 4 N CB C H9 CONECT CB 4 CA CG H10 H10A CONECT CG 4 CB OG CD1 CD2 CONECT OG 2 CG HOG CONECT CD1 3 CG OD1 NE1 CONECT OD1 1 CD1 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 H17 CONECT CH2 3 CZ2 CZ3 H18 CONECT CZ3 3 CH2 CE3 H19 CONECT CE3 3 CZ3 CD2 H20 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT H9 1 CA CONECT H10 1 CB CONECT H10A 1 CB CONECT HOG 1 OG CONECT HNE1 1 NE1 CONECT H17 1 CZ2 CONECT H18 1 CH2 CONECT H19 1 CZ3 CONECT H20 1 CE3 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET RE3 29 HETNAM RE3 3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-al HETNAM 2 RE3 anine FORMUL RE3 C11 H12 N2 O4 RESIDUE RE9 50 CONECT C1 4 C2 C9 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 C18 CONECT C7 4 C6 C8 C10 C19 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C1 C5 C8 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 3 C6 H181 H182 CONECT C19 4 C7 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET RE9 50 HETNAM RE9 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDE HETNAM 2 RE9 N-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID FORMUL RE9 C20 H28 O2 RESIDUE REA 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET REA 50 HETNAM REA RETINOIC ACID FORMUL REA C20 H28 O2 RESIDUE REB 42 CONECT C10 3 C09 C11 H10 CONECT N12 3 C11 N13 HN12 CONECT C15 4 C14 C16 H15 H15A CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C24 4 C21 C25 H24 H24A CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 N17 CONECT N06 2 C05 C07 CONECT C07 3 C02 N06 N08 CONECT N08 3 C07 C09 HN08 CONECT C09 3 C10 N08 N13 CONECT C11 3 C10 N12 C14 CONECT N13 2 N12 C09 CONECT C14 4 C15 C11 C16 H14 CONECT C16 4 C15 C14 H16 H16A CONECT N17 3 C05 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H02 1 C02 CONECT H03 1 C03 CONECT HN08 1 N08 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT HN12 1 N12 END HET REB 42 HETNAM REB [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin- HETNAM 2 REB 2-yl}amino)phenyl]acetonitrile FORMUL REB C18 H17 N7 RESIDUE REC 47 CONECT O14 1 C13 CONECT C13 3 O14 O15 C4 CONECT O15 2 C13 H15 CONECT C4 3 C13 N5 C3 CONECT N5 2 C4 C6 CONECT C3 3 C4 C16 C2 CONECT C16 3 C3 H161 H162 CONECT C2 4 C3 S1 H2C1 H2C2 CONECT S1 2 C2 C6 CONECT C6 4 N5 S1 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 OXT CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 CA1 CONECT O12 1 C11 CONECT CA1 4 C11 CB1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 OH1 O CONECT OH1 1 CZ1 CONECT O 2 CZ1 H CONECT OXT 2 C8 HOT CONECT H15 1 O15 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H10 1 N10 CONECT HOT 1 OXT CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT H 1 O END HET REC 47 HETSYN REC (2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(car HETSYN 2 REC boxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine- HETSYN 3 REC 4-carboxylic acid HETNAM REC CEPHALOSPORIN FORMUL REC C15 H21 N3 O7 S1 RESIDUE RED 28 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HO CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 S8 H82 H81 CONECT S8 2 C8 H8S CONECT S6 2 C6 H6S CONECT HO 1 OXT CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H8S 1 S8 CONECT H6S 1 S6 END HET RED 28 HETNAM RED DIHYDROLIPOIC ACID FORMUL RED C8 H16 O2 S2 RESIDUE REE 25 CONECT C1 3 O1 C2 O2 CONECT N1 3 N2 C3 HN1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT N2 4 N1 C4 C5 C6 CONECT O2 2 C1 HO2 CONECT C3 4 N1 C2 H3 H3A CONECT C4 4 N2 H4 H4A H4B CONECT C5 4 N2 H5 H5A H5B CONECT C6 4 N2 H6 H6A H6B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET REE 25 HETNAM REE 2-(2-carboxyethyl)-1,1,1-trimethyldiazanium FORMUL REE C6 H15 N2 O2 1+ RESIDUE REF 28 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O5 C10 CONECT O5 2 C4 C6 CONECT C6 3 C1 O5 O24 CONECT C7 3 C3 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O20 CONECT C10 3 C4 C9 O19 CONECT C11 3 C2 O12 C16 CONECT O12 2 C11 C13 CONECT C13 3 C7 O12 O21 CONECT C14 3 C1 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C11 C15 O22 CONECT O19 2 C10 HO19 CONECT O20 2 C9 HO20 CONECT O21 1 C13 CONECT O22 2 C16 HO22 CONECT O23 2 C15 HO23 CONECT O24 1 C6 CONECT H8 1 C8 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT HO22 1 O22 CONECT HO23 1 O23 END HET REF 28 HETSYN REF Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2 HETSYN 2 REF ,6,2',6'-dilactone HETNAM REF 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-di HETNAM 2 REF one FORMUL REF C14 H6 O8 RESIDUE REI 19 CONECT C1 2 RE O1 CONECT N1 3 RE C5 C6 CONECT O1 1 C1 CONECT C2 2 RE O2 CONECT N2 3 C5 C7 HN2 CONECT O2 1 C2 CONECT C3 2 RE O3 CONECT O3 1 C3 CONECT C5 3 N1 N2 H5 CONECT C6 3 N1 C7 H6 CONECT C7 3 N2 C6 H7 CONECT OW 3 RE HOW HOWA CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HOW 1 OW CONECT HOWA 1 OW END HET REI 19 HETNAM REI Tricarbonyl (aqua) (imidazole) rhenium(I) FORMUL REI C6 H6 N2 O4 Re1 1+ RESIDUE REJ 20 CONECT OXT 2 RE C CONECT O 1 C CONECT OG 2 CB HG CONECT N 4 RE CA H H2 CONECT C 3 OXT O CA CONECT CA 4 N C CB HA CONECT CB 4 OG CA HB2 HB3 CONECT C31 2 RE O31 CONECT O31 1 C31 CONECT C32 2 RE O32 CONECT O32 1 C32 CONECT C33 2 RE O33 CONECT O33 1 C33 CONECT HG 1 OG CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H2 1 N END HET REJ 20 HETNAM REJ Tricarbonyl (L-serine) rhenium(I) FORMUL REJ C6 H6 N1 O6 Re1 1+ RESIDUE REL 23 CONECT O6A 1 C6 CONECT C6 3 O6A O6B C5 CONECT O6B 2 C6 HOB CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT HOB 1 O6B CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 END HET REL 23 HETSYN REL D-Glucuronate, alpha-D-glucofuranuronic acid HETNAM REL D-glucuronic acid FORMUL REL C6 H10 O7 RESIDUE REM 94 CONECT O41 1 S38 CONECT S38 4 O41 O40 C39 C37 CONECT O40 1 S38 CONECT C39 4 S38 C44 C43 C42 CONECT C44 4 C39 H44 H44A H44B CONECT C43 4 C39 H43 H43A H43B CONECT C42 4 C39 H42 H42A H42B CONECT C37 4 S38 C1 H37 H37A CONECT C1 4 C37 C4 C2 H1 CONECT C4 4 C1 C5 H4 H4A CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C8 H10 CONECT C8 3 C10 C6 H8 CONECT C6 3 C5 C8 H6 CONECT C2 3 C1 O3 N11 CONECT O3 1 C2 CONECT N11 3 C2 C12 HN11 CONECT C12 4 N11 C15 C13 H12 CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 C18 N17 CONECT C18 3 C16 N20 H18 CONECT N20 2 C18 C19 CONECT C19 3 N20 N17 H19 CONECT N17 3 C16 C19 HN17 CONECT C13 3 C12 O14 N24 CONECT O14 1 C13 CONECT N24 3 C13 C21 HN24 CONECT C21 4 N24 C22 C27 H21 CONECT C22 4 C21 O25 C23 H22 CONECT O25 2 C22 HO25 CONECT C23 4 C22 C34 O26 H23 CONECT C34 4 C23 C36 C35 H34 CONECT C36 4 C34 C35 H36 H36A CONECT C35 4 C34 C36 H35 H35A CONECT O26 2 C23 HO26 CONECT C27 4 C21 C28 H27 H27A CONECT C28 4 C27 C33 C29 H28 CONECT C33 4 C28 C32 H33 H33A CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C28 C30 H29 H29A CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN17 1 N17 CONECT HN24 1 N24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO25 1 O25 CONECT H23 1 C23 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 END HET REM 94 HETSYN REM remikiren HETNAM REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]- HETNAM 2 REM N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-di HETNAM 3 REM hydroxypropyl]-L-histidinamide FORMUL REM C33 H50 N4 O6 S1 RESIDUE REN 47 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C5 O4 CONECT C5 3 C3 C8 O6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 C1 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C14 C13 CONECT C14 4 N12 C16 C1 H14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C21 H24 CONECT C21 3 C24 O22 C19 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C19 3 C21 O20 C18 CONECT O20 2 C19 HO20 CONECT C18 3 C17 C19 H18 CONECT C1 3 C2 C9 C14 CONECT C13 4 N12 H13 H13A H13B CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H7A H7B CONECT O4 2 C3 HO4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO20 1 O20 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO4 1 O4 END HET REN 47 HETSYN REN (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1 HETSYN 2 REN ,2,3,4-tetrahydroisoquinolin-7-ol HETNAM REN (S)-reticuline FORMUL REN C19 H23 N1 O4 RESIDUE REO 5 CONECT RE 4 O12 O13 O14 O15 CONECT O12 1 RE CONECT O13 1 RE CONECT O14 1 RE CONECT O15 1 RE END HET REO 5 HETNAM REO PERRHENATE FORMUL REO O4 Re1 1- RESIDUE REP 29 CONECT N1 3 RE C7 C11 CONECT N2 3 RE C12 C16 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 CONECT C7 3 N1 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C17 CONECT C11 3 N1 C10 C12 CONECT C12 3 N2 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 N2 C15 H161 CONECT C17 3 C10 C18 H171 CONECT C18 3 C13 C17 H181 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 END HET REP 29 HETNAM REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) FORMUL REP C15 H8 N2 O3 Re1 RESIDUE REQ 35 CONECT N1 3 RE C7 C11 CONECT N2 3 RE C12 C16 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 CONECT C7 3 N1 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 C17 CONECT C11 3 N1 C10 C12 CONECT C12 3 N2 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H12 CONECT C16 3 N2 C15 H13 CONECT C17 3 C10 C18 H14 CONECT C18 3 C13 C17 H15 CONECT C19 4 C9 H16 H17 H18 CONECT C20 4 C14 H19 H20 H21 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 END HET REQ 35 HETNAM REQ (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) FORMUL REQ C17 H12 N2 O3 Re1 RESIDUE RER 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N3 C3A C4 CONECT N3 3 C3 H31N H32N CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C5A H5 CONECT O5 2 C1 C5 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HO1 1 O1 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A END HET RER 26 HETSYN RER VANCOSAMINE HETNAM RER (1R,3S,4S,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a HETNAM 2 RER rabino-hexopyranose FORMUL RER C7 H15 N1 O3 RESIDUE RES 24 CONECT O7 1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 2 P H5 CONECT O6 2 P H6 CONECT O4 2 P C4 CONECT C4 4 O4 C3 H4C1 H4C2 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HA CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HB CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON H CONECT ON 2 N HN CONECT H5 1 O5 CONECT H6 1 O6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H 1 N CONECT HN 1 ON END HET RES 24 HETNAM RES 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID FORMUL RES C4 H10 N1 O8 P1 RESIDUE RET 49 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 H15 CONECT O1 1 C15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET RET 49 HETNAM RET RETINAL FORMUL RET C20 H28 O1 RESIDUE REW 66 CONECT C13 4 C14 C3 H131 H132 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 O15 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 C26 H23 CONECT C24 4 C23 C36 N25 H24 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C33 3 C28 C32 H33 CONECT O38 1 C36 CONECT C36 3 C24 O38 O37 CONECT O37 2 C36 HO37 CONECT N25 3 C24 C28 C26 CONECT C28 3 C33 N25 C29 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 O34 C30 CONECT O34 2 C31 C35 CONECT C35 4 O34 H351 H352 H353 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C26 3 C23 N25 O27 CONECT O27 1 C26 CONECT O15 2 C16 C14 CONECT C14 4 C13 O15 H141 H142 CONECT C3 3 C13 N4 C2 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C5 C2 CONECT C2 3 C3 O6 C1 CONECT C1 4 C2 H11A H12A H13 CONECT C7 3 C12 C5 C8 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H33 1 C33 CONECT HO37 1 O37 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET REW 66 HETSYN REW 4-[2-(3-{[(2S,3S)-2-carboxy-1-(4-methoxyphenyl)-4-oxoaz HETSYN 2 REW etidin-3-yl]methyl}phenoxy)ethyl]-5-methyl-2-phenyl-1,3 HETSYN 3 REW -oxazol-3-ium HETNAM REW (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLO HETNAM 2 REW XAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC A HETNAM 3 REW CID FORMUL REW C30 H28 N2 O6 RESIDUE REX 52 CONECT C1 4 C2 C3 HC11 HC12 CONECT C2 4 C1 C4 HC21 HC22 CONECT C3 4 C1 C5 HC31 HC32 CONECT C4 4 C2 C10 HC41 HC42 CONECT C5 3 C3 N1 O1 CONECT N1 3 C5 C6 HN1 CONECT O1 1 C5 CONECT C6 4 N1 C7 C8 HC6 CONECT C7 3 C6 O2 N2 CONECT C8 4 C6 HC81 HC82 HC83 CONECT O2 1 C7 CONECT N2 3 C7 C9 HN2 CONECT C9 4 N2 C11 C12 HC9 CONECT C10 4 C4 N3 C13 H10 CONECT C11 4 C9 H111 H112 H113 CONECT C12 3 C9 O3 O4 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT N3 3 C10 C14 HN3 CONECT C13 3 C10 O6 O7 CONECT C14 3 N3 C15 O5 CONECT C15 4 C14 N4 H151 H152 CONECT O5 1 C14 CONECT N4 4 C15 HN41 HN42 HN43 CONECT O6 1 C13 CONECT O7 1 C13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN2 1 N2 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET REX 52 HETNAM REX GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE FORMUL REX C15 H26 N4 O7 RESIDUE REY 42 CONECT C1 4 C2 C3 HC11 HC12 CONECT C2 4 C1 C4 HC21 HC22 CONECT C3 4 C1 C5 HC31 HC32 CONECT C4 4 C2 C9 HC41 HC42 CONECT C5 3 C3 N1 O1 CONECT N1 3 C5 C6 HN1 CONECT O1 1 C5 CONECT C6 4 N1 C7 C8 HC6 CONECT C7 3 C6 O2 O6 CONECT C8 4 C6 HC81 HC82 HC83 CONECT O2 2 C7 HO2 CONECT C9 4 C4 N3 C10 HC9 CONECT N3 3 C9 C11 HN3 CONECT C10 3 C9 O4 O5 CONECT C11 3 N3 C12 O3 CONECT C12 4 C11 N4 H121 H122 CONECT O3 1 C11 CONECT N4 4 C12 HN41 HN42 HN43 CONECT O4 1 C10 CONECT O5 1 C10 CONECT O6 1 C7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO2 1 O2 CONECT HC9 1 C9 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET REY 42 HETNAM REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE FORMUL REY C12 H21 N3 O6 RESIDUE REZ 35 CONECT CA1 4 CB1 C1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 OH1 OH2 CONECT OH1 2 CZ1 HH1 CONECT OH2 1 CZ1 CONECT C1 3 CA1 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HH1 1 OH1 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HOT 1 OXT END HET REZ 35 HETNAM REZ (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTAN HETNAM 2 REZ OIC ACID FORMUL REZ C10 H18 N2 O5 RESIDUE RF1 44 CONECT C14 4 C10 H14 H14A H14B CONECT C10 4 C14 C15 C16 O2 CONECT C15 4 C10 H15 H15A H15B CONECT C16 4 C10 H16 H16A H16B CONECT O2 2 C10 C3 CONECT C3 3 O2 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 C7 C6 CONECT C7 4 N3 C12 H7 H7A CONECT C12 4 C7 C5 H12 H12A CONECT C6 4 N3 C13 H6 H6A CONECT C13 4 C6 C5 H13 H13A CONECT C5 4 C12 C13 C2 H5 CONECT C2 3 C5 N1 O1 CONECT N1 2 C2 C1 CONECT O1 2 C2 N2 CONECT N2 2 O1 C1 CONECT C1 3 N1 N2 C4 CONECT C4 3 C1 C8 S1 CONECT C8 3 C4 C11 H8 CONECT C11 3 C8 C9 H11 CONECT C9 3 C11 S1 H9 CONECT S1 2 C4 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 END HET RF1 44 HETNAM RF1 tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pipe HETNAM 2 RF1 ridine-1-carboxylate FORMUL RF1 C16 H21 N3 O3 S1 RESIDUE RF2 28 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F C3 CONECT F 1 C4 CONECT C3 3 C4 C8 H3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C6 C8 C2 CONECT C2 3 C7 N3 N2 CONECT N3 3 C2 C1 HN3 CONECT N2 2 C2 N1 CONECT N1 2 N2 C1 CONECT C1 3 N3 N1 C9 CONECT C9 3 C1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 END HET RF2 28 HETNAM RF2 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole FORMUL RF2 C14 H10 F1 N3 RESIDUE RF3 41 CONECT C40 3 C38 C01 H40 CONECT C38 3 C40 C36 H38 CONECT C36 3 C38 S35 H36 CONECT S35 2 C36 C01 CONECT C01 3 C40 S35 C02 CONECT C02 4 C01 C05 H02 H02A CONECT C05 3 C02 O07 N06 CONECT O07 1 C05 CONECT N06 3 C05 C19 C08 CONECT C19 4 N06 C16 H19 H19A CONECT C16 4 C19 C14 H16 H16A CONECT C08 4 N06 C11 H08 H08A CONECT C11 4 C08 C14 H11 H11A CONECT C14 4 C16 C11 C22 H14 CONECT C22 3 C14 N26 O23 CONECT N26 2 C22 C25 CONECT O23 2 C22 N24 CONECT N24 2 O23 C25 CONECT C25 3 N26 N24 C27 CONECT C27 3 C25 C28 S34 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 S34 H32 CONECT S34 2 C27 C32 CONECT H40 1 C40 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 END HET RF3 41 HETNAM RF3 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadia HETNAM 2 RF3 zol-5-yl)piperidine FORMUL RF3 C17 H17 N3 O2 S2 RESIDUE RF5 24 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET RF5 24 HETSYN RF5 Inhibitor arabinosyl-2-fluoro-2-deoxynicotinamide monon HETSYN 2 RF5 ucleotide, bound form HETNAM RF5 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose FORMUL RF5 C5 H10 F1 O7 P1 RESIDUE RFA 145 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 H121 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H181 CONECT C19 4 N14 C18 C20 H119 CONECT C20 4 C19 C21 N25 H220 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C39 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H381 H382 H383 CONECT C39 4 C22 C40 H391 H392 CONECT C40 4 C39 C41 C45 H440 CONECT C41 4 C40 C42 F46 H441 CONECT C42 4 C41 C43 F47 H442 CONECT C43 4 C42 C44 C50 H443 CONECT C44 4 C43 C45 F48 H444 CONECT C45 4 C40 C44 F49 H445 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 4 C43 C51 C55 H550 CONECT C51 4 C50 C52 F56 H551 CONECT C52 4 C51 C53 F57 H552 CONECT C53 4 C52 C54 N60 H553 CONECT C54 4 C53 C55 F58 H554 CONECT C55 4 C50 C54 F59 H555 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 H601 CONECT C61 4 N60 C63 C66 H611 CONECT C62 4 C63 C69 H621 H622 CONECT C63 4 C61 C62 C64 H631 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C67 C70 H651 CONECT C66 4 C61 C67 C68 H661 CONECT C67 4 C65 C66 H671 H672 CONECT C68 4 C66 C69 H681 H682 CONECT C69 4 C62 C68 C70 H691 CONECT C70 4 C65 C69 H701 H702 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H220 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H440 1 C40 CONECT H441 1 C41 CONECT H442 1 C42 CONECT H443 1 C43 CONECT H444 1 C44 CONECT H445 1 C45 CONECT H550 1 C50 CONECT H551 1 C51 CONECT H552 1 C52 CONECT H553 1 C53 CONECT H554 1 C54 CONECT H555 1 C55 CONECT H601 1 N60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET RFA 145 HETNAM RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C HETNAM 2 RFA 2-ADAMANTANE RUTHENIUM (II) FORMUL RFA C54 H75 F8 N7 Ru1 2+ RESIDUE RFB 145 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 H121 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H181 CONECT C19 4 N14 C18 C20 H119 CONECT C20 4 C19 C21 N25 H220 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C39 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H381 H382 H383 CONECT C39 4 C22 C40 H391 H392 CONECT C40 4 C39 C41 C45 H440 CONECT C41 4 C40 C42 F46 H441 CONECT C42 4 C41 C43 F47 H442 CONECT C43 4 C42 C44 C50 H443 CONECT C44 4 C43 C45 F48 H444 CONECT C45 4 C40 C44 F49 H445 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 4 C43 C51 C55 H550 CONECT C51 4 C50 C52 F56 H551 CONECT C52 4 C51 C53 F57 H552 CONECT C53 4 C52 C54 N60 H553 CONECT C54 4 C53 C55 F58 H554 CONECT C55 4 C50 C54 F59 H555 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 H601 CONECT C61 4 N60 C63 C66 H611 CONECT C62 4 C63 C69 H621 H622 CONECT C63 4 C61 C62 C64 H631 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C67 C70 H651 CONECT C66 4 C61 C67 C68 H661 CONECT C67 4 C65 C66 H671 H672 CONECT C68 4 C66 C69 H681 H682 CONECT C69 4 C62 C68 C70 H691 CONECT C70 4 C65 C69 H701 H702 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H220 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H440 1 C40 CONECT H441 1 C41 CONECT H442 1 C42 CONECT H443 1 C43 CONECT H444 1 C44 CONECT H445 1 C45 CONECT H550 1 C50 CONECT H551 1 C51 CONECT H552 1 C52 CONECT H553 1 C53 CONECT H554 1 C54 CONECT H555 1 C55 CONECT H601 1 N60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET RFB 145 HETNAM RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 RFB C2-ADAMANTANE RUTHENIUM (II) FORMUL RFB C54 H75 F8 N7 Ru1 2+ RESIDUE RFC 115 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O9A O8A O3B CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H7 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H11 CONECT N3A 2 C4A C2A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H9 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H41 H42 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H11X H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C8 H4 CONECT C8 3 C4 C7 H8 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H6 CONECT C5 3 C3 C6 H5 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 xxCONECT HO7 1 O7A xxCONECT HO8 1 O8A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H7 1 O2B CONECT H1' 1 C1B CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H11 1 C2A CONECT HN7 1 N7A CONECT H9 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO1 1 O1A xxCONECT HO4 1 O4A CONECT H41 1 CCP CONECT H42 1 CCP CONECT H11X 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET RFC 115 HETSYN RFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYL HETSYN 2 RFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC HETSYN 3 RFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP HETSYN 4 RFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA HETSYN 5 RFC N-3-YL]OXYPHOSPHONIC ACID HETNAM RFC (R)-IBUPROFENOYL-COENZYME A FORMUL RFC C34 H53 N7 O17 P3 S1 1+ RESIDUE RFL 91 CONECT PA 4 OA1 OA2 O5' OA3 CONECT OA1 2 PA HOA1 CONECT OA2 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC21 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC81 CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' HC3' CONECT O3' 2 C3' HO3' CONECT OA3 2 PA PF CONECT PF 4 OA3 OF1 OF2 O5R CONECT OF1 2 PF HOF1 CONECT OF2 1 PF CONECT O5R 2 PF C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R HC4R CONECT O4R 2 C4R HO4R CONECT C3R 4 C4R O3R C2R HC3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R HC2R CONECT O2R 2 C2R HO2R CONECT C1R 4 C2R N10 H1R1 H1R2 CONECT N10 3 C1R C10 C9A CONECT C10 3 N10 N1F C4A CONECT N1F 2 C10 C2F CONECT C2F 3 N1F O2F N3F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F HN3F CONECT C4F 3 N3F O4F C4A CONECT O4F 1 C4F CONECT C4A 3 C10 C4F N5F CONECT N5F 2 C4A C5A CONECT C9A 3 N10 C5A C9F CONECT C5A 3 N5F C9A C6F CONECT C9F 3 C9A C8F HC9F CONECT C8F 3 C9F N8M C7F CONECT N8M 3 C8F CM1 CM2 CONECT CM1 4 N8M HM11 HM12 HM13 CONECT CM2 4 N8M HM21 HM22 HM23 CONECT C6F 3 C5A C7F HC6F CONECT C7F 3 C8F C6F C7M CONECT C7M 4 C7F H7M1 H7M2 H7M3 xxCONECT HOA1 1 OA1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC4' 1 C4' CONECT HC1' 1 C1' CONECT HC21 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC81 1 C8 CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOF1 1 OF1 CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HC4R 1 C4R CONECT HO4R 1 O4R CONECT HC3R 1 C3R CONECT HO3R 1 O3R CONECT HC2R 1 C2R CONECT HO2R 1 O2R CONECT H1R1 1 C1R CONECT H1R2 1 C1R CONECT HN3F 1 N3F CONECT HC9F 1 C9F CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HC6F 1 C6F CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M END HET RFL 91 HETNAM RFL 8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-ADENINE-DINUCLEOTIDE FORMUL RFL C28 H36 N10 O15 P2 RESIDUE RFN 45 CONECT N1 3 C10 C9 C12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C10 3 N1 C11 O1 CONECT C13 4 C12 C14 H13 H13A CONECT C15 3 C14 O4 N2 CONECT C17 4 C14 H17 H17A H17B CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C9 3 N1 C8 H9 CONECT C11 3 C7 C10 H11 CONECT O1 1 C10 CONECT C12 4 N1 C13 H12 H12A CONECT C14 4 C13 C15 C17 S1 CONECT S1 4 C14 C16 O2 O3 CONECT C16 4 S1 H16 H16A H16B CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C15 CONECT N2 3 C15 O5 HN2 CONECT O5 2 N2 HO5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN2 1 N2 CONECT HO5 1 O5 END HET RFN 45 HETNAM RFN (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-p HETNAM 2 RFN henylpyridin-1(2H)-yl)butanamide FORMUL RFN C17 H20 N2 O5 S1 RESIDUE RFP 117 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C43 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 4 C19 C21 C31 H20C CONECT C21 4 C20 C22 O10 H211 CONECT C22 4 C21 C23 C32 H22C CONECT C23 4 C22 C24 O9 H23C CONECT C24 4 C23 C25 C33 H24C CONECT C25 4 C24 C26 O7 H25C CONECT C26 4 C25 C27 C34 H26C CONECT C27 4 C26 C28 O6 H27C CONECT C28 3 C27 C29 H28C CONECT C29 3 C28 O5 H29C CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 N4 H381 H382 H383 CONECT C39 4 C40 N4 H391 H392 CONECT C40 4 C39 N3 H401 H402 CONECT C41 4 C42 N3 H411 H412 CONECT C42 4 C41 N4 H421 H422 CONECT C43 3 C3 N2 HC43 CONECT N1 3 C2 C15 HN1 CONECT N2 2 C43 N3 CONECT N3 3 C40 C41 N2 CONECT N4 3 C38 C39 C42 CONECT O1 2 C1 HO1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10O CONECT O11 1 C15 CONECT O12 2 C4 H12O CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H211 1 C21 CONECT H22C 1 C22 CONECT H23C 1 C23 CONECT H24C 1 C24 CONECT H25C 1 C25 CONECT H26C 1 C26 CONECT H27C 1 C27 CONECT H28C 1 C28 CONECT H29C 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HC43 1 C43 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H12O 1 O12 END HET RFP 117 HETNAM RFP RIFAMPICIN FORMUL RFP C43 H58 N4 O12 RESIDUE RFX 40 CONECT F14 1 C12 CONECT C12 4 F14 F15 F13 C9 CONECT F15 1 C12 CONECT F13 1 C12 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 O5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT O5 2 C6 C3 CONECT C3 4 O5 C2 C16 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N4 H1 H1A CONECT N4 3 C1 C22 H171 CONECT C22 4 N4 H22 H22A H181 CONECT C16 3 C3 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H171 1 N4 CONECT H181 1 C22 END HET RFX 40 HETSYN RFX Fluoxetine HETNAM RFX (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]pr HETNAM 2 RFX opan-1-amine FORMUL RFX C17 H18 F3 N1 O1 RESIDUE RFZ 32 CONECT C6 3 C5 C7 N1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL2 C3 CONECT CL2 1 C4 CONECT C3 3 C4 CL1 C2 CONECT CL1 1 C3 CONECT C2 3 C3 C7 H2 CONECT C7 3 C6 C2 N2 CONECT N2 2 C7 C1 CONECT C1 3 N2 N1 H1 CONECT N1 3 C6 C1 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET RFZ 32 HETNAM RFZ 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole FORMUL RFZ C12 H12 Cl2 N2 O4 RESIDUE RG1 118 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' C1 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT C1 4 O1' CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CM0 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CM0 4 C30 HM01 HM02 HM03 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM01 1 CM0 CONECT HM02 1 CM0 CONECT HM03 1 CM0 END HET RG1 118 HETNAM RG1 RHODOPIN GLUCOSIDE FORMUL RG1 C46 H66 O6 RESIDUE RGA 155 CONECT O1 1 C1 CONECT C1 3 O1 O25 C2 CONECT O25 2 C1 C25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 H381 H382 H383 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 C40 H39 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C40 C11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 C51 CONECT C51 4 O19 H511 H512 H513 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C52 CONECT C52 4 O21 H521 H522 H523 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C53 CONECT C53 4 O27 H531 H532 H533 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C54 CONECT C54 4 O33 H541 H542 H543 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 H471 H472 H473 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H39 1 C39 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H37 1 C37 END HET RGA 155 HETSYN RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z HETSYN 2 RGA ,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL HETSYN 3 RGA -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5, HETSYN 4 RGA 7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE HETNAM RGA REIDISPONGIOLIDE A FORMUL RGA C54 H87 N1 O13 RESIDUE RGC 150 CONECT O1 1 C1 CONECT C1 3 O1 O25 C2 CONECT O25 2 C1 C25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 H381 H382 H383 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 C40 H39 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C40 C11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 C51 CONECT C51 4 O19 H511 H512 H513 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C52 CONECT C52 4 O21 H521 H522 H523 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C53 CONECT C53 4 O27 H531 H532 H533 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C54 CONECT C54 4 O33 H541 H542 H543 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT O2 2 C36 HO2 CONECT C36 3 C35 O2 O3 CONECT O3 1 C36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H39 1 C39 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO2 1 O2 END HET RGC 150 HETSYN RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11 HETSYN 2 RGC -((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25R HETSYN 3 RGC )-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,2 HETSYN 4 RGC 7-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13 HETSYN 5 RGC ,19-PENTAEN-11-YL)DODECANOIC ACID HETNAM RGC REIDISPONGIOLIDE C FORMUL RGC C52 H84 O14 RESIDUE RGG 35 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C2' H3' H3'A CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O1 H1' H1'A CONECT O1 2 C1' C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET RGG 35 HETSYN RGG (2R)-glyceryl-beta-D-galactopyranoside HETNAM RGG (2R)-2,3-dihydroxypropyl beta-D-galactopyranoside FORMUL RGG C9 H18 O8 RESIDUE RGI 10 CONECT C1 4 N H1C1 HA2 HB3 CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C HA CONECT OXT 2 C HXT CONECT H1C1 1 C1 CONECT HA2 1 C1 CONECT HB3 1 C1 CONECT HA 1 N CONECT HXT 1 OXT END HET RGI 10 HETNAM RGI METHYLCARBAMIC ACID FORMUL RGI C2 H5 N1 O2 RESIDUE RGK 29 CONECT C 3 N C1 C5 CONECT N 3 C HN HNA CONECT O 1 C13 CONECT C1 3 C C2 H1 CONECT N1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C13 HN2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 N1 N2 C3 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 O N2 C12 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET RGK 29 HETNAM RGK 2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one FORMUL RGK C14 H11 N3 O1 RESIDUE RGL 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HX CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HX 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET RGL 26 HETNAM RGL ARGINAL FORMUL RGL C6 H15 N4 O1 1+ RESIDUE RGP 24 CONECT PA 4 OA1 OA2 OA3 OE2 CONECT OA1 1 PA CONECT OA2 2 PA HA2 CONECT OA3 2 PA HA3 CONECT OE2 2 PA CD CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN1 HN2 xxCONECT HA2 1 OA2 xxCONECT HA3 1 OA3 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN1 1 N CONECT HN2 1 N END HET RGP 24 HETSYN RGP 5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE HETNAM RGP GAMMA-GLUTAMYL PHOSPHATE FORMUL RGP C5 H10 N1 O7 P1 RESIDUE RGS 72 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N4 H41 H42 CONECT N4 3 C4 C HN4 CONECT C 3 N4 O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA C5 HN CONECT C5 3 N O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O7A O7B CONECT O7A 1 C7 CONECT O7B 2 C7 HOB7 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB SG' CONECT SG' 2 SG CB' CONECT CB' 4 SG' CA' HB'1 HB'2 CONECT CA' 4 CB' N' C' HA' CONECT N' 3 CA' C5' HN' CONECT C5' 3 N' O5' C6' CONECT O5' 1 C5' CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 3 C6' O11 O12 CONECT O11 1 C7' CONECT O12 2 C7' HO7' CONECT C' 3 CA' O' N4' CONECT O' 1 C' CONECT N4' 3 C' C4' HN4' CONECT C4' 4 N4' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' H2'1 H2'2 CONECT C1' 3 C2' O13 O14 CONECT O13 1 C1' CONECT O14 2 C1' HO1' CONECT HOB1 1 O1B CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN4 1 N4 CONECT HA 1 CA CONECT HN 1 N CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOB7 1 O7B CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HA' 1 CA' CONECT HN' 1 N' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO7' 1 O12 CONECT HN4' 1 N4' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HO1' 1 O14 END HET RGS 72 HETNAM RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE FORMUL RGS C20 H32 N6 O12 S2 RESIDUE RGT 70 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O5R CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O5R 2 P C5R CONECT C5R 4 O5R C4R H5R H5RA CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R H2R CONECT O2R 2 C2R HO2R CONECT C1R 4 O4R C2R O6 H1R CONECT O6 2 C1R C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN2 HN2A CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG HO1G CONECT O3G 1 PG CONECT O2G 2 PG HO2G xxCONECT HO2P 1 O2P xxCONECT HO1P 1 O1P CONECT H5R 1 C5R CONECT H5RA 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H2R 1 C2R CONECT HO2R 1 O2R CONECT H1R 1 C1R CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B xxCONECT HO1G 1 O1G xxCONECT HO2G 1 O2G END HET RGT 70 HETSYN RGT (Ribose-5'-phosphate)-(guanosine-5'-triphosphate) HETNAM RGT 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p HETNAM 2 RGT hosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-puri HETNAM 3 RGT n-6-yl 5-O-phosphono-beta-D-ribofuranoside FORMUL RGT C15 H25 N5 O21 P4 RESIDUE RGZ 44 CONECT N16 3 C16 C15 C17 CONECT C16 4 N16 H161 H162 H163 CONECT C15 4 N16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C10 CONECT C10 3 O13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C6 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 S1 C4 H5 CONECT S1 2 C5 C2 CONECT C2 3 S1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C21 3 C20 C22 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 N18 H19 CONECT N18 2 C19 C17 CONECT C22 3 C21 C17 H22 CONECT C17 3 N16 N18 C22 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET RGZ 44 HETNAM RGZ (R)-ROSIGLITAZONE FORMUL RGZ C18 H19 N3 O3 S1 RESIDUE RH 1 END HET RH 1 HETNAM RH Rhodium FORMUL RH Rh1 1+ RESIDUE RH0 34 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C5 H16 CONECT O1 2 C2 H17 CONECT C3 4 C1 C H3 H4 CONECT C 3 C3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5 4 C2 S1 H6 H7 CONECT S1 2 C5 C6 CONECT C6 4 S1 C7 H8 H9 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C7 C11 H14 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT HXT 1 OXT CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H2 1 N CONECT H16 1 C2 CONECT H17 1 O1 END HET RH0 34 HETNAM RH0 3-amino-5-S-benzyl-2,3-dideoxy-5-thio-D-erythro-pentoni HETNAM 2 RH0 c acid FORMUL RH0 C12 H17 N1 O3 S1 RESIDUE RH1 31 CONECT O1 1 C1 CONECT O2 1 C4 CONECT N1 3 C2 C7 C8 CONECT N2 3 C5 C9 C10 CONECT C1 3 O1 C2 C6 CONECT C2 3 N1 C1 C3 CONECT C3 3 C2 C4 C11 CONECT C4 3 O2 C3 C5 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 C12 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 N1 C7 HC81 HC82 CONECT C9 4 N2 C10 HC91 HC92 CONECT C10 4 N2 C9 H101 H102 CONECT C11 4 C3 O3 H111 H112 CONECT O3 2 C11 HO3 CONECT C12 4 C6 H121 H122 H123 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET RH1 31 HETNAM RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA HETNAM 2 RH1 -2,5-DIENE-1,4-DIONE FORMUL RH1 C12 H14 N2 O3 RESIDUE RH3 1 END HET RH3 1 HETNAM RH3 RHODIUM(III) ION FORMUL RH3 Rh1 3+ RESIDUE RH9 228 CONECT O69 1 C69 CONECT C69 3 O69 N68 H69 CONECT N68 3 C69 C78 C68 CONECT C78 4 N68 H781 H782 H783 CONECT C68 3 N68 C67 H68 CONECT C67 3 C68 C66 H67 CONECT C66 4 C67 C65 H661 H662 CONECT C65 4 C66 O65 C64 H65 CONECT O65 2 C65 C77 CONECT C77 4 O65 H771 H772 H773 CONECT C64 4 C65 C76 C63 H64 CONECT C76 4 C64 H761 H762 H763 CONECT C63 3 C64 O63 C62 CONECT O63 1 C63 CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C60 H611 H612 CONECT C60 4 C61 C75 C59 H60 CONECT C75 4 C60 H751 H752 H753 CONECT C59 4 C60 O59 C58 H59 CONECT O59 2 C59 C74 CONECT C74 4 O59 H741 H742 H743 CONECT C58 4 C59 C57 H581 H582 CONECT C57 4 C58 O58 C56 H57 CONECT O58 2 C57 C1 CONECT C1 3 O58 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C31 CONECT C31 4 O5 H311 H312 H313 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C32 CONECT C32 4 O11 H321 H322 H323 CONECT C12 3 C11 N12 C13 CONECT N12 2 C12 C14 CONECT C13 3 C12 O13 H13 CONECT O13 2 C13 C14 CONECT C14 3 N12 O13 C15 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O16 C17 H16 CONECT O16 2 C16 HB CONECT C17 4 C16 C33 C34 C18 CONECT C33 4 C17 H331 H332 H333 CONECT C34 4 C17 H341 H342 H343 CONECT C56 4 C57 C73 C72 C55 CONECT C73 4 C56 H731 H732 H733 CONECT C72 4 C56 H721 H722 H723 CONECT C55 4 C56 O55 C54 H55 CONECT O55 2 C55 HC CONECT C54 4 C55 C53 H541 H542 CONECT C53 3 C54 O52 N51 CONECT O52 2 C53 C52 CONECT C52 3 O52 C51 H52 CONECT N51 2 C53 C51 CONECT C51 3 C52 N51 C50 CONECT C50 4 C51 O50 C49 H50 CONECT O50 2 C50 C71 CONECT C71 4 O50 H711 H712 H713 CONECT C49 4 C50 C48 H491 H492 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 4 C45 O44 C43 H44 CONECT O44 2 C44 C70 CONECT C70 4 O44 H701 H702 H703 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 O42 C41 H42 CONECT O42 2 C42 HD CONECT C41 4 C42 C40 H411 H412 CONECT C40 3 C41 O40 O18 CONECT O40 1 C40 CONECT O18 2 C40 C18 CONECT C18 4 C17 O18 C19 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 C35 CONECT C35 4 O20 H351 H352 H353 CONECT C21 4 C20 C36 C22 H21 CONECT C36 4 C21 H361 H362 H363 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O24 C25 CONECT O24 1 C24 CONECT C25 4 C24 C37 C26 H25 CONECT C37 4 C25 H371 H372 H373 CONECT C26 4 C25 O26 C27 H26 CONECT O26 2 C26 C38 CONECT C38 4 O26 H381 H382 H383 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N29 H29 CONECT N29 3 C29 C39 C30 CONECT C39 4 N29 H391 H392 H393 CONECT C30 3 N29 O30 H30 CONECT O30 1 C30 CONECT H69 1 C69 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H60 1 C60 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H59 1 C59 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H57 1 C57 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HB 1 O16 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H55 1 C55 CONECT HC 1 O55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H52 1 C52 CONECT H50 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 CONECT H42 1 C42 CONECT HD 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H30 1 C30 END HET RH9 228 HETNAM RH9 RHIZOPODIN FORMUL RH9 C78 H124 N4 O22 RESIDUE RHA 28 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET RHA 28 HETNAM RHA 6-DEOXY-MANNOSE-1'-PHOSPHATE FORMUL RHA C6 H13 O8 P1 RESIDUE RHB 64 CONECT O2 2 C26 H30 CONECT C26 3 O2 C19 O3 CONECT C19 3 C26 C14 C18 CONECT C14 3 C19 C15 C9 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C18 H3 CONECT C18 3 C19 C17 H4 CONECT C9 3 C14 C8 C2 CONECT C8 3 C9 C13 C7 CONECT C13 3 C8 C12 H5 CONECT C12 3 C13 C11 H6 CONECT C11 3 C12 N1 C10 CONECT N1 3 C11 C35 C22 CONECT C35 4 N1 C36 H7 H8 CONECT C36 4 C35 H9 H10 H11 CONECT C22 4 N1 C23 H12 H13 CONECT C23 4 C22 H14 H15 H16 CONECT C10 3 C11 C7 H17 CONECT C7 3 C8 C10 O1 CONECT O1 2 C7 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C9 C1 C3 CONECT C6 3 C1 C5 H18 CONECT C5 3 C6 C4 N2 CONECT C4 3 C5 C3 H19 CONECT C3 3 C2 C4 H31 CONECT N2 3 C5 C24 C33 CONECT C24 4 N2 C25 H20 H21 CONECT C25 4 C24 H22 H23 H24 CONECT C33 4 N2 C34 H25 H26 CONECT C34 4 C33 H27 H28 H29 CONECT O3 1 C26 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C35 CONECT H8 1 C35 CONECT H9 1 C36 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C10 CONECT H18 1 C6 CONECT H19 1 C4 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 CONECT H30 1 O2 CONECT H31 1 C3 END HET RHB 64 HETNAM RHB N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-yl HETNAM 2 RHB idene]-N-ethylethanaminium FORMUL RHB C28 H31 N2 O3 1+ RESIDUE RHC 34 CONECT C1 4 O1 C2 O4 HC11 CONECT O1 2 C1 HO11 CONECT C2 4 C1 O2 C3 HC21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 CE HC41 CONECT O4 2 C1 C4 CONECT CE 4 C4 SD HCE1 HCE2 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB SD HCG1 HCG2 CONECT SD 2 CE CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX1 CONECT HC11 1 C1 CONECT HO11 1 O1 CONECT HC21 1 C2 CONECT HO21 1 O2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HOX1 1 OXT END HET RHC 34 HETNAM RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO HETNAM 2 RHC -FURAN-2,3,4-TRIOL FORMUL RHC C9 H17 N1 O6 S1 RESIDUE RHD 25 CONECT N1 4 RH HN11 HN12 HN13 CONECT N2 4 RH HN21 HN22 HN23 CONECT N3 4 RH HN31 HN32 HN33 CONECT N4 4 RH HN41 HN42 HN43 CONECT N5 4 RH HN51 HN52 HN53 CONECT N6 4 RH HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET RHD 25 HETNAM RHD RHODIUM HEXAMINE ION FORMUL RHD H18 N6 Rh1 3+ RESIDUE RHE 7 CONECT CL1 1 RE CONECT CL2 1 RE CONECT CL3 1 RE CONECT CL4 1 RE CONECT CL5 1 RE CONECT CL6 1 RE END HET RHE 7 HETSYN RHE hexachlororhenate ion HETNAM RHE rhenium (IV) hexachloride FORMUL RHE Cl6 Re1 RESIDUE RHL 58 CONECT C1 3 O1 C2 N5 CONECT O1 1 C1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 CA H15 H16 CONECT CA 4 C9 CB H17 H18 CONECT CB 4 CA C01 H19 H20 CONECT RH1 2 N4 N6 CONECT N4 3 RH1 C11 C15 CONECT N5 3 C1 C15 C16 CONECT N6 3 RH1 C16 C20 CONECT C11 3 N4 C12 H21 CONECT C12 3 C11 C13 H22 CONECT C13 3 C12 C14 H23 CONECT C14 3 C13 C15 H24 CONECT C15 3 N4 N5 C14 CONECT C16 3 N5 N6 C17 CONECT C17 3 C16 C18 H25 CONECT C18 3 C17 C19 H26 CONECT C19 3 C18 C20 H27 CONECT C20 3 N6 C19 H28 CONECT C01 4 CB H29 H30 H31 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 CA CONECT H18 1 CA CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C01 CONECT H30 1 C01 CONECT H31 1 C01 END HET RHL 58 HETNAM RHL [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium FORMUL RHL C22 H31 N3 O1 Rh1 RESIDUE RHM 56 CONECT N1 3 C3 RH HN1 CONECT N12 3 C10 RH H12 CONECT C2 4 C3 H21 H22 H23 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 N12 C11 C9 H10 CONECT C3 4 N1 C2 C4 H3 CONECT C9 4 C10 N8 H91 H92 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N13 2 RH C24 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C22 CONECT C24 3 N13 C25 C23 CONECT C25 3 C24 C21 N14 CONECT C27 3 C28 C26 H27 CONECT C18 3 C17 C19 H18 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C22 H26 CONECT C21 3 C16 C20 C25 CONECT C23 3 C24 C29 C22 CONECT C29 3 C28 C23 H29 CONECT C22 3 C20 C26 C23 CONECT N8 3 C9 C7 RH CONECT N14 2 RH C25 CONECT HN1 1 N1 CONECT H12 1 N12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H18 1 C18 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 END HET RHM 56 HETSYN RHM RH(ME2TRIEN)PHI HETNAM RHM DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENA HETNAM 2 RHM NTHRENEQUINONE DIIMINE FORMUL RHM C22 H27 N6 Rh1 2+ RESIDUE RHN 29 CONECT OAA 1 CAL CONECT OAB 1 CAP CONECT OAC 1 CAQ CONECT OAD 2 CAL HOAD CONECT OAE 2 CAN HOAE CONECT OAF 2 CAO HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAM CAO HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 OAA OAD CAM CONECT CAM 3 CAJ CAK CAL CONECT CAN 3 OAE CAH CAT CONECT CAO 3 OAF CAJ CAU CONECT CAP 3 OAB CAR CAS CONECT CAQ 3 OAC CAT CAU CONECT CAR 3 CAI CAP CAT CONECT CAS 3 CAK CAP CAU CONECT CAT 3 CAN CAQ CAR CONECT CAU 3 CAO CAQ CAS CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET RHN 29 HETSYN RHN Rhein; Rhubarb Yellow HETNAM RHN 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbo HETNAM 2 RHN xylic acid FORMUL RHN C15 H8 O6 RESIDUE RHO 61 CONECT C 3 C1 C5 N CONECT C1 3 C C2 HC1 CONECT C2 3 C1 C3 OH1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C C4 HC5 CONECT N 3 C C6 C7 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT OH1 2 C2 C9 CONECT C8 3 C3 C14 C17 CONECT C9 3 OH1 C10 C14 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 H12C CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C9 C13 CONECT N1 3 C11 C15 C16 CONECT C15 4 N1 H151 H152 H153 CONECT C16 4 N1 H161 H162 H163 CONECT C17 3 C8 C18 C22 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 N2 CONECT C21 3 C20 C22 H21C CONECT C22 3 C17 C21 H22C CONECT C23 3 C18 OH2 OH3 CONECT OH2 1 C23 CONECT OH3 2 C23 HO3 CONECT N2 3 C20 C24 C27 CONECT C24 3 N2 OH4 C25 CONECT OH4 1 C24 CONECT C25 3 C24 C26 H25C CONECT C26 3 C25 C27 H26C CONECT C27 3 N2 C26 OH5 CONECT OH5 1 C27 CONECT HC1 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H10C 1 C10 CONECT H12C 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19C 1 C19 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT HO3 1 OH3 CONECT H25C 1 C25 CONECT H26C 1 C26 END HET RHO 61 HETSYN RHO TMR HETNAM RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE FORMUL RHO C28 H25 N3 O5 RESIDUE RHP 27 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 HO6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 END HET RHP 27 HETSYN RHP 5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN HETNAM RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL FORMUL RHP C12 H13 N1 O1 RESIDUE RHQ 64 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 C6 N2 CONECT C6 3 C1 C5 H61 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C2 C8 C14 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 H131 CONECT N1 3 C11 C22 HN11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 C26 CONECT C20 4 C12 H201 H202 H203 CONECT C21 4 C4 H211 H212 H213 CONECT C22 4 N1 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT N2 3 C5 C24 HN21 CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C19 O27 O2 CONECT O27 1 C26 CONECT O2 2 C26 C28 CONECT C28 4 O2 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H131 1 C13 CONECT HN11 1 N1 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN21 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET RHQ 64 HETNAM RHQ RHODAMINE 6G FORMUL RHQ C28 H31 N2 O3 1+ RESIDUE RHS 43 CONECT N' 3 C' HN'1 HN'2 CONECT C' 3 N' O' C2' CONECT O' 1 C' CONECT C2' 4 C' CT1 C1' H2' CONECT CT1 4 C2' CT2 CT3 CT4 CONECT CT2 4 CT1 HT21 HT22 HT23 CONECT CT3 4 CT1 HT31 HT32 HT33 CONECT CT4 4 CT1 HT41 HT42 HT43 CONECT C1' 4 C2' C H1'1 H1'2 CONECT C 3 C1' O N CONECT O 1 C CONECT N 3 C C3 HN CONECT C3 4 N C4 C2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT H2' 1 C2' CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT23 1 CT2 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN 1 N CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET RHS 43 HETNAM RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN FORMUL RHS C13 H26 N2 O2 RESIDUE RHX 48 CONECT C13 4 C12 C21 N2 H13 CONECT C12 4 C13 O2 H121 H122 CONECT C11 3 C6 O2 N2 CONECT C9 4 C8 N1 C17 H9 CONECT C1 3 C2 C6 RH1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C8 4 C9 O1 H81 H82 CONECT C7 3 C2 N1 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C1 C5 CONECT RH1 3 C1 N2 N1 CONECT O2 2 C12 C11 CONECT C21 3 C13 C62 C58 CONECT C62 3 C21 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C60 3 C61 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C21 C59 H58 CONECT N2 3 C13 C11 RH1 CONECT N1 3 C9 C7 RH1 CONECT O1 2 C8 C7 CONECT C17 3 C9 C51 C47 CONECT C51 3 C17 C50 H51 CONECT C50 3 C51 C49 H50 CONECT C49 3 C50 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C17 C48 H47 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H51 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 END HET RHX 48 HETSYN RHX [2,6-BIS(4-PHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL-KAPPAN)PH HETSYN 2 RHX ENYL-KAPPAC~1~]RHODIUM(3+) HETNAM RHX [2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III) FORMUL RHX C24 H19 N2 O2 Rh1 RESIDUE RI2 30 CONECT P 4 O5 O1P O2P O3P CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 PA CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O1P 1 P CONECT O2A 1 PA CONECT O2P 2 P HO2P CONECT O3A 2 PA HO3A CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT HO1A 1 O1A xxCONECT HO2P 1 O2P xxCONECT HO3A 1 O3A xxCONECT HO3P 1 O3P END HET RI2 30 HETNAM RI2 1,5-di-O-phosphono-alpha-D-ribofuranose FORMUL RI2 C5 H12 O11 P2 RESIDUE RI5 37 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C04 CONECT C03 3 C02 H03 H03A CONECT C04 4 C02 C05 C09 H04 CONECT C05 4 C04 C06 O12 H05 CONECT C06 4 C05 C07 O19 H06 CONECT C07 4 C06 C08 C15 C21 CONECT C08 4 C07 C09 C13 O20 CONECT C09 4 C04 C08 C10 H09 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C05 C10 CONECT C13 4 C08 C14 H13 H13A CONECT C14 4 C13 C15 O16 H14 CONECT C15 4 C07 C14 O16 C17 CONECT O16 2 C14 C15 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C06 C17 CONECT O20 2 C08 HO20 CONECT C21 4 C07 H21 H21A H21B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET RI5 37 HETSYN RI5 PICROTOXIN HETNAM RI5 (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-( HETNAM 2 RI5 prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclop HETNAM 3 RI5 enta[ij]cyclopropa[a]azulene-4,8(3H)-dione FORMUL RI5 C15 H16 O6 RESIDUE RI8 43 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N10 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 N6 C9 CONECT N6 2 C1 C5 CONECT S7 2 C4 C8 CONECT C8 3 S7 C9 H8 CONECT C9 3 C5 C8 C11 CONECT N10 3 C3 HN10 HN1A CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 F21 CONECT C16 3 C15 C17 N20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 F22 CONECT N20 3 C16 S23 HN20 CONECT F21 1 C15 CONECT F22 1 C19 CONECT S23 4 N20 O24 O25 C26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT C26 4 S23 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT H1 1 C1 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET RI8 43 HETNAM RI8 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl HETNAM 2 RI8 }thieno[3,2-d]pyrimidine-7-carboxamide FORMUL RI8 C16 H15 F2 N5 O3 S2 RESIDUE RI9 49 CONECT O1 1 C2 CONECT C2 3 O1 N3 N11 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 C9 CONECT N5 2 C4 C6 CONECT C6 3 N5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 N10 CONECT C9 3 C4 C8 H9 CONECT N10 3 C8 C27 HN10 CONECT N11 3 C2 C12 HN11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 F19 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 F18 CONECT F18 1 C17 CONECT F19 1 C13 CONECT N20 3 C14 S21 HN20 CONECT S21 4 N20 C22 O23 O24 CONECT C22 4 S21 C25 H22 H22A CONECT O23 1 S21 CONECT O24 1 S21 CONECT C25 4 C22 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 N10 C28 H27 H27A CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 C28 HO29 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 END HET RI9 49 HETNAM RI9 N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin HETNAM 2 RI9 -4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide FORMUL RI9 C16 H20 F2 N6 O4 S1 RESIDUE RIA 59 CONECT P 4 OP1 OP2 OP3 O5A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5A 2 P C5A CONECT C5A 4 O5A C4A H5' H5'' CONECT C4A 4 C5A O4' C3A H4A CONECT O4' 2 C4A C1A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A C1' CONECT C1A 4 O4' C2A N9 H1A CONECT N9 3 C1A C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 O2A O1' C2' H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO'2 CONECT O3X 2 P' HO'3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5A CONECT H5'' 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO'2 1 O2X xxCONECT HO'3 1 O3X END HET RIA 59 HETNAM RIA 2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE FORMUL RIA C15 H23 N5 O14 P2 RESIDUE RIB 20 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET RIB 20 HETNAM RIB RIBOSE FORMUL RIB C5 H10 O5 RESIDUE RIC 43 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1Q CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT PN 4 OP1 OP2 OP3 O6Q CONECT OP1 1 PN CONECT OP2 2 PN HOP2 CONECT OP3 2 PN HOP3 CONECT O6Q 2 PN C5Q CONECT C5Q 4 O6Q C4Q HC51 HC52 CONECT C4Q 4 C5Q O5Q C3Q HC4Q CONECT O5Q 2 C4Q C1Q CONECT C3Q 4 C4Q O3Q C2Q HC3Q CONECT O3Q 2 C3Q HO3Q CONECT C2Q 4 C3Q O2Q C1Q HC2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 N1 O5Q C2Q H1Q1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HC51 1 C5Q CONECT HC52 1 C5Q CONECT HC4Q 1 C4Q CONECT HC3Q 1 C3Q CONECT HO3Q 1 O3Q CONECT HC2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q1 1 C1Q END HET RIC 43 HETNAM RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y HETNAM 2 RIC L)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER FORMUL RIC C14 H19 N2 O7 P1 RESIDUE RID 78 CONECT N1 3 C5 C7 C12 CONECT N3 3 C17 C26 S1 CONECT C5 3 N1 C1 C27 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 4 N3 C20 H17 H17A CONECT C20 4 C17 O1 H20 H20A CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 4 N3 C23 H26 H26A CONECT C28 3 C22 C19 H28 CONECT O5 1 S1 CONECT S1 4 N3 O5 O2 C2 CONECT O2 1 S1 CONECT C23 4 C26 O1 H23 H23A CONECT O1 2 C20 C23 CONECT C2 3 S1 C1 C12 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O7 O6 CONECT O7 1 C36 CONECT O6 2 C36 HO6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET RID 78 HETNAM RID (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morp HETNAM 2 RID holin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydr HETNAM 3 RID oxyheptanoic acid FORMUL RID C30 H37 F1 N2 O7 S1 RESIDUE RIE 74 CONECT N3 3 C4 C27 N4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 C13 C12 H6 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C18 C30 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C3 C1 C14 CONECT C1 4 N2 C16 C32 H1 CONECT C16 4 C1 H16 H16A H16B CONECT C32 3 C17 C26 C1 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT C14 4 N2 H14 H14A H14B CONECT C2 3 C5 C3 N4 CONECT C12 4 C6 H12 H12A H12B CONECT C27 3 N3 C21 C18 CONECT C18 3 C15 C27 H18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT N4 2 N3 C2 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 1 C36 CONECT O7 2 C36 HO7 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO7 1 O7 END HET RIE 74 HETNAM RIE (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{meth HETNAM 2 RIE yl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-d HETNAM 3 RIE ihydroxyheptanoic acid FORMUL RIE C29 H36 F1 N3 O5 RESIDUE RIF 132 CONECT C1 3 C12 C43 O1 CONECT C2 4 C38 C39 C43 HC2 CONECT C3 3 C4 C39 O4 CONECT C4 4 C3 C5 O3 O5 CONECT C5 4 C4 HC51 HC52 HC53 CONECT C6 4 C41 HC61 HC62 HC63 CONECT C7 3 C8 N4 O16 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C1 C23 N4 CONECT C13 4 C11 C14 C31 H13 CONECT C14 4 C13 C15 O10 H14 CONECT C15 4 C14 C16 C32 H15 CONECT C16 4 C15 C17 O9 H16 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 C19 O7 H18 CONECT C19 4 C18 C20 C34 H19 CONECT C20 4 C19 C21 O6 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O5 H22 CONECT C23 3 C12 C38 N2 CONECT C24 4 C8 H241 H242 H243 CONECT C26 4 C27 N2 H261 H262 CONECT C27 4 C26 O18 H271 H272 CONECT C28 4 C29 O18 H281 H282 CONECT C29 4 C28 N2 H291 H292 CONECT C31 4 C13 H311 H312 H313 CONECT C32 4 C15 H321 H322 H323 CONECT C33 4 C17 H331 H332 H333 CONECT C34 4 C19 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 O19 H361 H362 CONECT C37 4 O6 H371 H372 H373 CONECT C38 3 C2 C23 O17 CONECT C39 3 C2 C3 C40 CONECT C40 3 C39 C41 O3 CONECT C41 3 C6 C40 C42 CONECT C42 3 C41 C43 O2 CONECT C43 4 C1 C2 C42 H43 CONECT N2 3 C23 C26 C29 CONECT N4 3 C7 C12 HN4 CONECT O1 2 C1 HO1 CONECT O2 2 C42 HO2 CONECT O3 2 C4 C40 CONECT O4 1 C3 CONECT O5 2 C4 C22 CONECT O6 2 C20 C37 CONECT O7 2 C18 C35 CONECT O8 1 C35 CONECT O9 2 C16 HO9 CONECT O10 2 C14 H10O CONECT O16 1 C7 CONECT O17 2 C38 H17O CONECT O18 2 C27 C28 CONECT C44 3 C45 O19 O20 CONECT C45 4 C44 C54 H451 H452 CONECT O19 2 C36 C44 CONECT O20 1 C44 CONECT N6 3 C50 C51 C52 CONECT C50 4 N6 H501 H502 H503 CONECT C51 3 N6 C53 H51 CONECT C52 3 N6 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C45 C52 C55 CONECT C55 4 C53 C54 H55 H551 CONECT HC2 1 C2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H43 1 C43 CONECT HN4 1 N4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H17O 1 O17 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H551 1 C55 END HET RIF 132 HETNAM RIF RIFAMYCIN CGP 4832 FORMUL RIF C49 H65 N3 O15 RESIDUE RIL 41 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 H51 H52 CONECT C7 4 C5 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 P16 H131 H132 CONECT P16 4 C13 O20 O21 O1 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 C24 H231 H232 CONECT C24 4 C23 C27 O28 H24 CONECT C27 4 C24 O31 H271 H272 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 H341 H342 H343 CONECT C38 4 C30 H381 H382 H383 CONECT O1 2 P16 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 xxCONECT HO1 1 O1 END HET RIL 41 HETSYN RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOS HETSYN 2 RIL PHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE HETNAM RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE HETNAM 2 RIL X-5-ENYLPHOSPHONATE FORMUL RIL C12 H23 O5 P1 RESIDUE RIM 34 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA NC CD HB CONECT NC 3 CB HNC1 HNC2 CONECT CD 4 CB CE1 CE2 CE3 CONECT CE1 4 CD CF1 HE11 HE12 CONECT CE2 4 CD CF2 HE21 HE22 CONECT CE3 4 CD CF3 HE31 HE32 CONECT CF1 4 CE1 CG1 CG3 HF1 CONECT CF2 4 CE2 CG1 CG2 HF2 CONECT CF3 4 CE3 CG2 CG3 HF3 CONECT CG1 4 CF1 CF2 HG11 HG12 CONECT CG2 4 CF2 CF3 HG21 HG22 CONECT CG3 4 CF1 CF3 HG31 HG32 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HNC1 1 NC CONECT HNC2 1 NC CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HF1 1 CF1 CONECT HF2 1 CF2 CONECT HF3 1 CF3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 END HET RIM 34 HETSYN RIM 1-(1-ADAMANTYL)ETHANAMINE HETNAM RIM RIMANTADINE FORMUL RIM C12 H21 N1 RESIDUE RIN 39 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD CZ HE1 HE2 CONECT CZ 4 CE C5 HZ1 HZ2 CONECT C5 4 CZ C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 C HN1 CONECT C 3 CA N1 O CONECT O 1 C CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N1 END HET RIN 39 HETNAM RIN 3-AMINO-AZACYCLOTRIDECAN-2-ONE FORMUL RIN C12 H24 N2 O1 RESIDUE RIO 65 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H1 H1A CONECT C2 4 C1 O2 C17 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C16 H3 CONECT O3 2 C3 C4 CONECT C4 4 O3 C5 C9 H4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 N1 C7 H6 CONECT N1 3 C6 HN1 HN1A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N2 C9 H8 CONECT N2 3 C8 HN2 HN2A CONECT C9 4 C4 C8 O5 H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H10 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H11 CONECT C12 4 C11 N3 H12 H12A CONECT N3 3 C12 HN3 HN3A CONECT C13 4 C11 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C10 C14 N4 H15 CONECT N4 3 C15 HN4 HN4A CONECT C16 4 C3 O9 C17 H16 CONECT O9 2 C16 HO9 CONECT C17 4 C2 C16 O10 H17 CONECT O10 2 C17 HO10 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H16 1 C16 CONECT HO9 1 O9 CONECT H17 1 C17 CONECT HO10 1 O10 END HET RIO 65 HETSYN RIO 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5 HETSYN 2 RIO -HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCL HETSYN 3 RIO OHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL; (1R,2R,3S,4R,6S)- HETSYN 4 RIO 4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cycloh HETSYN 5 RIO exyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside HETNAM RIO RIBOSTAMYCIN FORMUL RIO C17 H34 N4 O10 RESIDUE RIP 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RIP 20 HETNAM RIP RIBOSE(PYRANOSE FORM) FORMUL RIP C5 H10 O5 RESIDUE RIS 28 CONECT O12 2 P9 H12 CONECT P9 4 O12 O11 O10 C8 CONECT O11 1 P9 CONECT O10 2 P9 HO1 CONECT C8 4 P9 O13 P14 C7 CONECT O13 2 C8 H13 CONECT P14 4 C8 O16 O15 O17 CONECT O16 2 P14 H16 CONECT O15 2 P14 H15 CONECT O17 1 P14 CONECT C7 4 C8 C2 HC71 HC72 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 HC1 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 N4 HC5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 HC3 xxCONECT H12 1 O12 CONECT H13 1 O13 xxCONECT H16 1 O16 xxCONECT H15 1 O15 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 xxCONECT HO1 1 O10 END HET RIS 28 HETNAM RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID FORMUL RIS C7 H11 N1 O7 P2 RESIDUE RIT 98 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 O24 N11 CONECT O24 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 C18 H58 CONECT N20 3 C19 C21 H20 CONECT C19 4 N20 C18 C62 H19 CONECT C18 3 N58 C19 O61 CONECT O61 1 C18 CONECT C62 4 C19 C64 C68 H62 CONECT C64 4 C62 H641 H642 H643 CONECT C68 4 C62 H681 H682 H683 CONECT C21 3 N20 N74 O76 CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H62 1 C62 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 END HET RIT 98 HETSYN RIT A-84538 HETNAM RIT RITONAVIR FORMUL RIT C37 H48 N6 O5 S2 RESIDUE RIV 47 CONECT C1 4 N2 C3 H11C H12C CONECT N2 3 C1 C4 C12 CONECT C3 4 C1 O5 H31C H32C CONECT C4 3 N2 C6 O13 CONECT O5 2 C3 C6 CONECT C6 4 C4 O5 H61C H62C CONECT C7 3 C8 C9 N14 CONECT C8 3 C7 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 N2 C10 C11 CONECT O13 1 C4 CONECT N14 3 C7 C15 C16 CONECT C15 3 N14 O17 O19 CONECT C16 4 N14 C18 H161 H162 CONECT O17 2 C15 C18 CONECT C18 4 C16 O17 C20 H18 CONECT O19 1 C15 CONECT C20 4 C18 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C25 O28 CONECT S23 2 C24 C25 CONECT C24 3 S23 C26 CL CONECT C25 3 C22 S23 C27 CONECT C26 3 C24 C27 H26 CONECT C27 3 C25 C26 H27 CONECT O28 1 C22 CONECT CL 1 C24 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H26 1 C26 CONECT H27 1 C27 END HET RIV 47 HETSYN RIV Rivaroxaban HETNAM RIV 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)pheny HETNAM 2 RIV l]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide FORMUL RIV C19 H18 Cl1 N3 O5 S1 RESIDUE RJ1 27 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C4 CONECT C8 4 C1 F9 F10 F11 CONECT F9 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT N12 3 C5 C13 HN12 CONECT C13 3 N12 N14 N17 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 N16 N18 CONECT N16 3 C15 HN16 HN1A CONECT N17 2 C13 HN17 CONECT N18 2 C15 HN18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN14 1 N14 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN17 1 N17 CONECT HN18 1 N18 END HET RJ1 27 HETSYN RJ1 2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-c HETSYN 2 RJ1 hloro-4-(trifluoromethyl)benzene HETNAM RJ1 N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimid HETNAM 2 RJ1 ic diamide FORMUL RJ1 C9 H9 Cl1 F3 N5 RESIDUE RJ6 32 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 H8 H8A H8B CONECT O9 2 C3 C10 CONECT C10 4 O9 H10 H10A H10B CONECT N11 3 C5 C12 HN11 CONECT C12 3 N11 N13 N16 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 N15 N17 CONECT N15 3 C14 HN15 HN1A CONECT N16 2 C12 HN16 CONECT N17 2 C14 HN17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN16 1 N16 CONECT HN17 1 N17 END HET RJ6 32 HETSYN RJ6 {[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimida HETSYN 2 RJ6 mide HETNAM RJ6 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide FORMUL RJ6 C10 H15 N5 O2 RESIDUE RJA 78 CONECT C1 3 O1 C2 O1' CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C5 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C16 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C19 HO4 CONECT C5 4 O2 C4 C6 H5 CONECT O5 2 C17 C21 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT C9 3 C8 C10 H9 CONECT O1' 1 C1 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O3 C15 C17 H16 CONECT C17 4 O5 C16 C18 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O4 C18 C20 H19 CONECT C20 4 C19 C21 C28 H20 CONECT C21 4 O5 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C8 H25 H25A H25B CONECT C26 4 C10 H26 H26A H26B CONECT C27 4 C12 H27 H27A H27B CONECT C28 4 C20 H28 H28A H28B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET RJA 78 HETNAM RJA Ratjadone A, bound form FORMUL RJA C28 H44 O6 RESIDUE RJP 40 CONECT OAA 1 CAQ CONECT OAB 2 CAR HOAB CONECT OAC 1 CAR CONECT OAD 2 CAU HOAD CONECT OAE 1 CAV CONECT OAF 2 CAW HOAF CONECT CAG 4 CAH CAQ HAG HAGA CONECT CAH 4 CAG CAS HAH HAHA CONECT CAI 3 CAS CAW HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CAT HAM CONECT CAN 3 CAL CAT HAN CONECT CAO 4 CAU CAW HAO HAOA CONECT NAP 3 CAQ CAT HNAP CONECT CAQ 3 OAA CAG NAP CONECT CAR 3 OAB OAC CAW CONECT CAS 3 CAH CAI CAV CONECT CAT 3 CAM CAN NAP CONECT CAU 4 OAD CAO CAV HAU CONECT CAV 3 OAE CAS CAU CONECT CAW 4 OAF CAI CAO CAR CONECT HOAB 1 OAB CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAU 1 CAU END HET RJP 40 HETNAM RJP (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)pro HETNAM 2 RJP pyl]cyclohex-2-ene-1-carboxylic acid FORMUL RJP C16 H17 N1 O6 RESIDUE RKA 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C6 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C1 N4 C12 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N27 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C5 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N18 3 C15 C19 HN18 CONECT C19 3 N18 N20 C21 CONECT N20 2 C19 HN20 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C9 C28 HN27 CONECT C28 3 N27 N29 C30 CONECT N29 2 C28 HN29 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET RKA 60 HETNAM RKA N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARB HETNAM 2 RKA OXIMIDAMIDE FORMUL RKA C30 H25 N5 RESIDUE RKD 39 CONECT N1 4 C2 HN1 HN1A HN1B CONECT C2 4 N1 C60 H2 H2A CONECT C4 3 C5 C10 C60 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT O7 2 C60 HO7 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C12 C16 C60 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 HN20 CONECT C21 3 C17 N20 H21 CONECT C60 4 C2 C4 O7 C11 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN1B 1 N1 CONECT HN20 1 N20 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H21 1 C21 END HET RKD 39 HETSYN RKD (1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)P HETSYN 2 RKD HENYL)ETHAN-1-OL HETNAM RKD (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl HETNAM 2 RKD )phenyl]ethanaminium FORMUL RKD C17 H17 Cl1 N3 O1 1+ RESIDUE RKE 32 CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAD HAB CONECT CAC 3 CAA CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAF CAL CONECT CAF 3 CAD CAE CLAP CONECT CAG 3 CAH CAL OAO CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAE CAG CAK NAN CONECT CAM 4 NAN HAM HAMA HAMB CONECT NAN 3 CAL CAM HNAN CONECT OAO 1 CAG CONECT CLAP 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HNAN 1 NAN END HET RKE 32 HETSYN RKE (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone HETNAM RKE (R)-ketamine FORMUL RKE C13 H16 Cl1 N1 O1 RESIDUE RKL 73 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H2 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H4 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT N6 2 C21 C22 CONECT C7 3 N4 C6 C8 CONECT N7 2 C25 C27 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H9 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT N10 2 C31 C32 CONECT C11 3 C9 C12 H11 CONECT N11 2 C35 C37 CONECT C12 3 N1 C11 H12 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H14 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N7 C24 C26 CONECT C26 3 N8 C19 C25 CONECT C27 3 N7 C28 H27 CONECT C28 3 N8 C27 H28 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H30 CONECT C31 3 N10 C30 H31 CONECT C32 3 N10 C29 C33 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 N11 C34 C36 CONECT C36 3 N12 C29 C35 CONECT C37 3 N11 C38 H37 CONECT C38 3 N12 C37 H38 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET RKL 73 HETNAM RKL Ru(tap)2(dppz) complex FORMUL RKL C38 H22 N12 Ru1 2+ RESIDUE RKP 77 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H2 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H4 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H9 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT C11 3 C9 C12 H11 CONECT C12 3 N1 C11 H12 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H14 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H20 CONECT C21 3 C20 C41 H21 CONECT C22 3 C19 C23 C41 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C42 CONECT C26 3 N8 C19 C25 CONECT C27 3 C28 C42 H27 CONECT C28 3 N8 C27 H28 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H30 CONECT C31 3 C30 C43 H31 CONECT C32 3 C29 C33 C43 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C44 CONECT C36 3 N12 C29 C35 CONECT C37 3 C38 C44 H37 CONECT C38 3 N12 C37 H38 CONECT C41 3 C21 C22 H41 CONECT C42 3 C25 C27 H42 CONECT C43 3 C31 C32 H43 CONECT C44 3 C35 C37 H44 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET RKP 77 HETNAM RKP Lambda-Ru(phen)2(dppz) complex FORMUL RKP C42 H26 N8 Ru1 RESIDUE RKS 74 CONECT C1 3 C2 C7 C8 CONECT N1 3 C8 C9 HN1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C4 CONECT N4 3 C11 C12 HN2 CONECT O2 2 C4 HO2 CONECT C4 3 C2 O2 C5 CONECT O3 1 C8 CONECT C5 3 C4 C6 H4 CONECT N2 3 O6 C19 C20 CONECT C6 3 C5 C7 H5 CONECT C7 3 C1 C6 H6 CONECT O4 1 C11 CONECT C8 3 C1 N1 O3 CONECT O5 2 C15 C22 CONECT O6 2 N2 HO7 CONECT O7 1 C20 CONECT O8 1 C15 CONECT C9 4 N1 C10 C11 HO8 CONECT C10 4 C9 C13 H12 H13 CONECT C11 3 N4 O4 C9 CONECT C12 4 N4 C15 C16 H13A CONECT C13 4 C10 C14 H17 H18 CONECT C14 4 C13 C23 H18A H19 CONECT C15 3 O5 O8 C12 CONECT C16 4 C12 C17 H19A H19B CONECT C17 4 C16 C18 H30 H30A CONECT C18 4 C17 C19 H31 H31A CONECT C19 4 N2 C18 H32 H32A CONECT C20 3 N2 O7 C21 CONECT C21 4 C20 H33 H33A H37 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N4 CONECT HO2 1 O2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT C22 4 O5 H311 H321 H331 CONECT HO7 1 O6 CONECT HO8 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H13A 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT C23 4 C14 N3 H34 H35 CONECT H18A 1 C14 CONECT H19 1 C14 CONECT H19A 1 C16 CONECT H19B 1 C16 CONECT H30 1 C17 CONECT H30A 1 C17 CONECT H31 1 C18 CONECT H31A 1 C18 CONECT H32 1 C19 CONECT H32A 1 C19 CONECT H33 1 C21 CONECT H33A 1 C21 CONECT H37 1 C21 CONECT N3 3 C23 C24 O9 CONECT C24 3 N3 O10 C25 CONECT O9 2 N3 H36 CONECT O10 1 C24 CONECT C25 4 C24 H371 H38 H39 CONECT H311 1 C22 CONECT H321 1 C22 CONECT H331 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 O9 CONECT H371 1 C25 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H4 1 C5 END HET RKS 74 HETSYN RKS 2,3-catecholamide bis-lysine(hydroxamate) methyl ester HETNAM RKS methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl] HETNAM 2 RKS -N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysina HETNAM 3 RKS te FORMUL RKS C24 H36 N4 O10 RESIDUE RKT 20 CONECT N5 2 C19 C20 CONECT N6 2 C21 C22 CONECT N7 2 C25 C27 CONECT N8 2 C26 C28 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N7 C24 C26 CONECT C26 3 N8 C19 C25 CONECT C27 3 N7 C28 H27 CONECT C28 3 N8 C27 H28 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 END HET RKT 20 HETNAM RKT pyrazino[2,3-f]quinoxaline FORMUL RKT C10 H6 N4 RESIDUE RL2 54 CONECT C4 3 O9 C3 N5 CONECT O9 1 C4 CONECT C3 4 C4 O8 C2 H31 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O6 O7 CONECT O6 2 C1 HO6 CONECT O7 1 C1 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C11 C12 H101 CONECT C11 3 C10 O26 N20 CONECT O26 1 C11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C19 3 C14 C18 H191 CONECT C16 3 C15 C17 H161 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 H171 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 C24 C22 H231 CONECT C24 4 C23 H241 H242 H243 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C11 C21 H20 CONECT H31 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO6 1 O6 CONECT HN5 1 N5 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 N20 END HET RL2 54 HETSYN RL2 WRR-112 HETNAM RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AM HETNAM 2 RL2 INO-2-METHYLBUTANE FORMUL RL2 C19 H28 N2 O5 RESIDUE RLI 42 CONECT N10 3 C12 C14 HN10 CONECT O10 1 C12 CONECT S10 2 C14 C17 CONECT C11 4 C13 H11 H11A H11B CONECT N11 2 C14 C15 CONECT O11 2 C25 HO11 CONECT S11 2 C19 C20 CONECT C12 3 N10 O10 C13 CONECT N12 2 C18 C20 CONECT O12 1 C25 CONECT C13 4 C11 C12 H13 H13A CONECT N13 3 C20 C21 HN13 CONECT C14 3 N10 S10 N11 CONECT C15 3 N11 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 S10 C15 C18 CONECT C18 3 N12 C17 C19 CONECT C19 3 S11 C18 H19 CONECT C20 3 S11 N12 N13 CONECT C21 3 N13 C22 C27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 O11 O12 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET RLI 42 HETNAM RLI 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2 HETNAM 2 RLI -yl]amino}benzoic acid FORMUL RLI C17 H16 N4 O3 S2 RESIDUE RLJ 42 CONECT C1 3 C2 C5 H1 CONECT F1 1 C7 CONECT C2 3 C1 C3 H2 CONECT F2 1 C7 CONECT C3 3 C2 C4 C8 CONECT F3 1 C7 CONECT C4 3 C3 C6 C7 CONECT C5 3 C1 C6 N9 CONECT C6 3 C4 C5 H6 CONECT C7 4 F1 F2 F3 C4 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 C12 C13 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C16 CONECT C16 3 O14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 2 C19 N22 CONECT N22 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET RLJ 42 HETNAM RLJ (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)p HETNAM 2 RLJ henyl]-2-hydroxy-2-methylpropanamide FORMUL RLJ C19 H14 F3 N3 O3 RESIDUE RLL 48 CONECT CAA 4 CBE HAA HAAA HAAB CONECT NAB 1 CAI CONECT NAC 1 CAJ CONECT OAD 1 CAW CONECT OAE 2 CBE HOAE CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT FAH 1 CBF CONECT CAI 2 NAB CAY CONECT CAJ 2 NAC CAZ CONECT CAK 3 CAL CAQ HAK CONECT CAL 3 CAK CAR HAL CONECT CAM 3 CAN CAX HAM CONECT CAN 3 CAM CAY HAN CONECT CAO 3 CAP CAZ HAO CONECT CAP 3 CAO CBA HAP CONECT CAQ 3 CAK CBC HAQ CONECT CAR 3 CAL CBD HAR CONECT CAS 3 CAX CBB HAS CONECT CAT 4 OAV CBE HAT HATA CONECT NAU 3 CAW CAX HNAU CONECT OAV 2 CAT CBA CONECT CAW 3 OAD NAU CBE CONECT CAX 3 CAM CAS NAU CONECT CAY 3 CAI CAN CBB CONECT CAZ 3 CAJ CAO CBC CONECT CBA 3 CAP OAV CBD CONECT CBB 3 CAS CAY CBF CONECT CBC 3 CAQ CAZ CBD CONECT CBD 3 CAR CBA CBC CONECT CBE 4 CAA OAE CAT CAW CONECT CBF 4 FAF FAG FAH CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAE 1 OAE CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU END HET RLL 48 HETNAM RLL (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trif HETNAM 2 RLL luoromethyl)phenyl]-2-hydroxy-2-methylpropanamide FORMUL RLL C23 H16 F3 N3 O3 RESIDUE RLP 45 CONECT O19 2 C18 H19O CONECT C18 3 O19 O18 C17 CONECT O18 1 C18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C7 H161 H162 CONECT C7 3 C16 C8 N6 CONECT C8 3 C7 O8 N9 CONECT O8 2 C8 HO8 CONECT N9 3 C8 C10 C11 CONECT C10 3 N9 C5 N1 CONECT C5 3 C10 N6 C4 CONECT N6 2 C7 C5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C10 C2 CONECT C11 4 N9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H121 CONECT O12 2 C12 H12O CONECT C13 4 C12 O13 C14 H131 CONECT O13 2 C13 H13O CONECT C14 4 C13 O14 C15 H141 CONECT O14 2 C14 H14O CONECT C15 4 C14 O15 H151 H152 CONECT O15 2 C15 H15O CONECT H19O 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO8 1 O8 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H12O 1 O12 CONECT H131 1 C13 CONECT H13O 1 O13 CONECT H141 1 C14 CONECT H14O 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H15O 1 O15 END HET RLP 45 HETNAM RLP 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID FORMUL RLP C14 H18 N4 O9 RESIDUE RLT 53 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 NBE HAB HABA HABB CONECT CAC 4 CBF HAC HACA HACB CONECT CAD 4 CBF HAD HADA HADB CONECT OAE 1 CAU CONECT OAF 1 CAV CONECT OAG 1 CBD CONECT OAH 2 CAZ HOAH CONECT FAI 1 CAX CONECT CAJ 3 CAL CAX HAJ CONECT CAK 3 CAM CAX HAK CONECT CAL 3 CAJ CAY HAL CONECT CAM 3 CAK CAY HAM CONECT CAN 4 NAR CAY HAN HANA CONECT NAO 2 NAP CAW CONECT NAP 2 NAO CBA CONECT NAQ 2 CBB CBC CONECT NAR 3 CAN CAU HNAR CONECT NAS 3 CAV CBF HNAS CONECT OAT 2 CAW CBA CONECT CAU 3 OAE NAR CBB CONECT CAV 3 OAF NAS CBA CONECT CAW 3 CAA NAO OAT CONECT CAX 3 FAI CAJ CAK CONECT CAY 3 CAL CAM CAN CONECT CAZ 3 OAH CBB CBD CONECT CBA 3 NAP OAT CAV CONECT CBB 3 NAQ CAU CAZ CONECT CBC 3 NAQ NBE CBF CONECT CBD 3 OAG CAZ NBE CONECT NBE 3 CAB CBC CBD CONECT CBF 4 CAC CAD NAS CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAR 1 NAR CONECT HNAS 1 NAS END HET RLT 53 HETSYN RLT RALTEGRAVIR, MK0518 HETNAM RLT N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[( HETNAM 2 RLT 5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-o HETNAM 3 RLT xo-1,6-dihydropyrimidine-4-carboxamide FORMUL RLT C20 H21 F1 N6 O5 RESIDUE RM1 24 CONECT C10 4 N10 H101 H102 H103 CONECT N10 3 C10 C9 H10 CONECT C9 4 N10 C8 C1 H9 CONECT C8 3 C9 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 END HET RM1 24 HETNAM RM1 N-METHYL-1(R)-AMINOINDAN FORMUL RM1 C10 H13 N1 RESIDUE RM2 27 CONECT C13 3 C12 H131 H132 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N10 H11 CONECT N10 2 C11 C9 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT O4 2 C4 H4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 END HET RM2 27 HETNAM RM2 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN FORMUL RM2 C12 H13 N1 O1 RESIDUE RM4 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RM4 23 HETNAM RM4 6-deoxy-beta-L-mannopyranose FORMUL RM4 C6 H12 O5 RESIDUE RM8 45 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C9 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 C10 C11 C14 CONECT C3 3 C2 C4 C10 CONECT N3 3 C12 C13 C15 CONECT C4 3 C3 C5 C9 CONECT N4 2 C15 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 4 N2 C3 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N3 C14 H13 H13A CONECT C14 4 N2 C13 H14 H14A CONECT C15 3 N3 N4 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 N4 C18 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET RM8 45 HETNAM RM8 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H- HETNAM 2 RM8 indole FORMUL RM8 C19 H22 N4 RESIDUE RMA 29 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C10 C9 CONECT C10 4 N10 H101 H102 H103 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RMA 29 HETSYN RMA N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN HETNAM RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YN HETNAM 2 RMA YLAMINE FORMUL RMA C13 H15 N1 RESIDUE RMB 40 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET RMB 40 HETSYN RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TET HETSYN 2 RMB RAHYDOR-FURAN-2-YLMETHYL] ESTER HETNAM RMB N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE FORMUL RMB C13 H17 N2 O7 P1 RESIDUE RMC 55 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL NAJ CONECT NAJ 3 CAM CAD CBB CONECT CAD 4 NAJ CAB HAD1 HAD2 CONECT CAE 3 CAG CAB HAE CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAD CAE CAC CONECT CBB 4 NAJ HBB1 HBB2 HBB3 CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB END HET RMC 55 HETSYN RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO) HETSYN 2 RMC -9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL HETNAM RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2 HETNAM 2 RMC -YL}AMINO)BUTAN-1-OL FORMUL RMC C20 H28 N6 O1 RESIDUE RME 38 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 N1 H2 H2A CONECT N2 2 C7 C8 CONECT C3 3 N1 O1 C4 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C11 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 H7 CONECT C8 3 N2 N3 C4 CONECT C9 4 N3 C10 H9 H9A CONECT C10 4 N4 C9 H10 H10A CONECT C11 4 N4 C12 H11 H11A CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N4 H13 H13A H13B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET RME 38 HETNAM RME N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamid HETNAM 2 RME e FORMUL RME C13 H20 N4 O1 RESIDUE RML 79 CONECT C53 4 C17 H1 H2 H3 CONECT C17 3 C53 C18 C16 CONECT C18 3 C17 C52 C14 CONECT C52 4 C18 H4 H5 H6 CONECT C14 3 C18 C13 H7 CONECT C16 3 C17 C15 H8 CONECT C15 3 C16 N3 C13 CONECT N3 2 C15 C6 CONECT C13 3 C14 C15 N4 CONECT N4 2 C13 C7 CONECT C7 3 N4 C6 C8 CONECT C6 3 N3 C7 C5 CONECT C5 3 C6 C4 C1 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C3 N2 H11 CONECT C8 3 C7 C10 C9 CONECT C10 3 C8 C1 N1 CONECT C1 3 C5 C10 N2 CONECT N2 3 C2 C1 RU CONECT N1 3 C10 C12 RU CONECT C12 3 N1 C11 H12 CONECT C11 3 C12 C9 H13 CONECT C9 3 C8 C11 H14 CONECT N8 3 RU C28 C26 CONECT C28 3 N8 C27 H15 CONECT C27 3 C28 N7 H16 CONECT N7 2 C27 C25 CONECT C26 3 N8 C25 C19 CONECT C25 3 N7 C26 C24 CONECT C24 3 C25 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C23 N6 C19 CONECT N6 2 C22 C21 CONECT C19 3 C26 C22 N5 CONECT N5 3 RU C19 C20 CONECT C20 3 N5 C21 H19 CONECT C21 3 N6 C20 H20 CONECT N12 3 RU C38 C36 CONECT C38 3 N12 C37 H21 CONECT C37 3 C38 N11 H22 CONECT N11 2 C37 C35 CONECT C36 3 N12 C29 C35 CONECT C29 3 C36 N9 C32 CONECT N9 3 RU C29 C30 CONECT C30 3 N9 C31 H23 CONECT C31 3 C30 N10 H24 CONECT C35 3 N11 C36 C34 CONECT C34 3 C35 C33 H25 CONECT C33 3 C34 C32 H26 CONECT C32 3 C29 C33 N10 CONECT N10 2 C31 C32 CONECT H1 1 C53 CONECT H2 1 C53 CONECT H3 1 C53 CONECT H4 1 C52 CONECT H5 1 C52 CONECT H6 1 C52 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C9 CONECT H15 1 C28 CONECT H16 1 C27 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C38 CONECT H22 1 C37 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C34 CONECT H26 1 C33 END HET RML 79 HETSYN RML Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethy HETSYN 2 RML l-dipyridophenazine)]2+ HETNAM RML (11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2 HETNAM 2 RML ~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~ HETNAM 3 RML ,N~10~)]ruthenium(2+) FORMUL RML C40 H26 N12 Ru1 2+ RESIDUE RMN 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C10 O8 H7 CONECT C10 3 C7 O11 O12 CONECT O8 2 C7 HO8 CONECT O11 1 C10 CONECT O12 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT HO2 1 O12 END HET RMN 19 HETNAM RMN (R)-MANDELIC ACID FORMUL RMN C8 H8 O3 RESIDUE RMO 7 CONECT S1 2 AS1 MO1 CONECT AS1 3 S1 O1 O3 CONECT MO1 3 S1 O1 O2 CONECT O1 2 AS1 MO1 CONECT O2 1 MO1 CONECT O3 2 AS1 HO2 CONECT HO2 1 O3 END HET RMO 7 HETNAM RMO [arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum FORMUL RMO As1 H1 Mo1 O3 S1 RESIDUE RMP 38 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET RMP 38 HETNAM RMP 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE FORMUL RMP C11 H16 N5 O5 P1 RESIDUE RMY 67 CONECT C1 4 C2 O4 S1 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HOAU CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 C13 CONECT C4 4 C3 O3 C5 H4 CONECT O3 2 C4 HO4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C1 C5 CONECT C6 4 C5 O5 H6 H6A CONECT O5 2 C6 HO6 CONECT C7 4 C8 HAA HAAA HAAB CONECT C8 4 C7 S1 HAB HABA CONECT S1 2 C1 C8 CONECT C9 3 C13 O6 O7 CONECT C10 4 C11 C12 N1 HAE CONECT C11 4 C10 C15 O12 HAF CONECT C12 4 C10 C17 O8 HAG CONECT C13 4 O2 C9 C17 O12 CONECT C14 4 C16 O9 HAI HAIA CONECT C15 4 C11 C16 O10 HAJ CONECT C16 4 C14 C15 O11 HAK CONECT C17 4 C12 C13 HAL HALA CONECT C18 3 C19 N1 O13 CONECT C19 4 C18 HAN HANA HANB CONECT N1 3 C10 C18 HNAO CONECT O6 2 C9 HOAP CONECT O7 1 C9 CONECT O8 2 C12 HOAQ CONECT O9 2 C14 HOAR CONECT O10 2 C15 HOAS CONECT O11 2 C16 HOAT CONECT O12 2 C11 C13 CONECT O13 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O5 CONECT HAA 1 C7 CONECT HAAA 1 C7 CONECT HAAB 1 C7 CONECT HAB 1 C8 CONECT HABA 1 C8 CONECT HAE 1 C10 CONECT HAF 1 C11 CONECT HAG 1 C12 CONECT HAI 1 C14 CONECT HAIA 1 C14 CONECT HAJ 1 C15 CONECT HAK 1 C16 CONECT HAL 1 C17 CONECT HALA 1 C17 CONECT HAN 1 C19 CONECT HANA 1 C19 CONECT HANB 1 C19 CONECT HNAO 1 N1 CONECT HOAP 1 O6 CONECT HOAQ 1 O8 CONECT HOAR 1 O9 CONECT HOAS 1 O10 CONECT HOAT 1 O11 CONECT HOAU 1 O1 END HET RMY 67 HETSYN RMY alpha-2,3-sialyl (1-thioethyl)galactose HETNAM RMY ethyl 3-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha- HETNAM 2 RMY D-galacto-non-2-ulopyranonosyl]-1-thio-beta-D-galactopy HETNAM 3 RMY ranoside FORMUL RMY C19 H33 N1 O13 S1 RESIDUE RN8 46 CONECT C4 3 C6 C11 H4 CONECT C5 3 C12 C3 H5 CONECT C6 3 C4 C12 H6 CONECT C7 4 C13 C1 H7 H7A CONECT C8 4 C14 C2 H8 H8A CONECT C10 2 C16 N24 CONECT C13 3 C7 C15 S29 CONECT C15 3 C13 C17 C9 CONECT C17 3 C15 C11 C19 CONECT C20 3 C22 S30 C18 CONECT C21 3 C19 O27 O25 CONECT C22 3 C20 O28 O26 CONECT O28 1 C22 CONECT O26 2 C22 HO26 CONECT S30 2 C20 C14 CONECT C14 3 C8 S30 C16 CONECT C2 4 C8 H2 H2A H2B CONECT C18 3 C20 C16 C12 CONECT C16 3 C10 C14 C18 CONECT N24 1 C10 CONECT C12 3 C5 C6 C18 CONECT C11 3 C4 C17 C3 CONECT C3 3 C5 C11 H3 CONECT C9 2 C15 N23 CONECT N23 1 C9 CONECT C19 3 C17 C21 S29 CONECT O27 1 C21 CONECT O25 2 C21 HO25 CONECT S29 2 C13 C19 CONECT C1 4 C7 H1 H1A H1B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO26 1 O26 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT HO25 1 O25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET RN8 46 HETNAM RN8 3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-car HETNAM 2 RN8 boxylic acid) FORMUL RN8 C22 H16 N2 O4 S2 RESIDUE RNA 38 CONECT C 3 C1 C3 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 O C16 CONECT O 2 C2 C3 CONECT C3 3 C O C4 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 S C15 C16 CONECT S 2 C5 C6 CONECT C6 3 S N N1 CONECT N 3 C6 S1 HN CONECT S1 4 N C7 O14 O1 CONECT C7 3 S1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT O14 1 S1 CONECT O1 1 S1 CONECT C15 3 C5 N1 O2 CONECT N1 2 C6 C15 CONECT O2 1 C15 CONECT C16 3 C2 C5 H16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN 1 N CONECT H16 1 C16 CONECT H1 1 C1 CONECT H 1 C CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET RNA 38 HETSYN RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO HETSYN 2 RNA -4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE HETNAM RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO- HETNAM 2 RNA 4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE FORMUL RNA C16 H14 N2 O4 S2 RESIDUE RNB 45 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 3 CAA CAB CAJ CONECT CAB 4 CAO H4 H5 H6 CONECT CAJ 3 CAO CAL H7 CONECT CAL 4 CAJ CAN H8 H9 CONECT CAN 4 CAL CAP H10 H11 CONECT CAP 3 CAN CAC CAK CONECT CAC 4 CAP H12 H13 H14 CONECT CAK 3 CAP CAM H15 CONECT CAM 4 CAK CAV H16 H17 CONECT CAV 3 CAM CAS CAR CONECT CAS 3 CAV OAG CAU CONECT OAG 2 CAS H18 CONECT CAU 3 CAS CAI CAQ CONECT CAI 3 CAU OAE H19 CONECT OAE 1 CAI CONECT CAQ 3 CAU CAD CAT CONECT CAD 4 CAQ H20 H21 H22 CONECT CAT 3 CAQ CL CAR CONECT CL 1 CAT CONECT CAR 3 CAV CAT OAF CONECT OAF 2 CAR H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAK CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 OAG CONECT H19 1 CAI CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAD CONECT H23 1 OAF END HET RNB 45 HETSYN RNB Colletochlorin B HETNAM RNB 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-di HETNAM 2 RNB hydroxy-2-methylbenzaldehyde FORMUL RNB C18 H23 Cl1 O3 RESIDUE RNG 32 CONECT O 1 C CONECT C 3 O CA H CONECT CA 4 C CH HA1 HA2 CONECT CH 4 CA CG N2 HH CONECT CG 4 CH CF HG1 HG2 CONECT CF 4 CG CE HF1 HF2 CONECT CE 4 CF N1 HE1 HE2 CONECT N1 3 CE C1 N2 CONECT C1 3 N1 O1 CD CONECT O1 1 C1 CONECT CD 4 C1 CC HD1 HD2 CONECT CC 4 CD CB HC1 HC2 CONECT CB 4 CC C2 HB1 HB2 CONECT C2 3 CB O2 N2 CONECT O2 1 C2 CONECT N2 3 CH N1 C2 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HH 1 CH CONECT HG1 1 CG CONECT HG2 1 CG CONECT HF1 1 CF CONECT HF2 1 CF CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HC1 1 CC CONECT HC2 1 CC CONECT HB1 1 CB CONECT HB2 1 CB END HET RNG 32 HETSYN RNG FUSED RING FRAGMENT OF INHIBITOR HETNAM RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1- HETNAM 2 RNG YL)-ACETALDEHYDE FRAGMENT FORMUL RNG C11 H16 N2 O3 RESIDUE RNH 54 CONECT CAA 4 CAJ CAY HAA HAAA CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT OAD 1 CAT CONECT OAE 1 CAU CONECT OAG 2 CAV HOAG CONECT CAJ 4 CAA CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL NAQ HAM HAMA CONECT CAN 4 CAO NAR HAN HANA CONECT CAO 4 CAN CAT HAO HAOA CONECT CAP 4 OAS CAW HAP HAPA CONECT NAQ 3 CAM CAT HNAQ CONECT NAR 3 CAN CAU HNAR CONECT OAS 2 CAP HOAS CONECT CAT 3 OAD CAO NAQ CONECT CAU 3 OAE NAR CAV CONECT CAV 4 OAG CAU CAW HAV CONECT CAW 4 CAB CAC CAP CAV CONECT CAY 4 CAA CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR CONECT HOAS 1 OAS CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET RNH 54 HETSYN RNH N-heptylpantothenamide HETNAM RNH (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3- HETNAM 2 RNH dimethylbutanamide FORMUL RNH C16 H32 N2 O4 RESIDUE RNN 52 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C5 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C3 C11 CONECT C6 3 C2 C4 C12 CONECT C7 4 C15 H7 H7A H7B CONECT C8 4 C15 H8 H8A H8B CONECT C9 4 C16 H9 H9A H9B CONECT C10 4 C16 H10 H10A H10B CONECT C11 4 C5 C13 H11 H11A CONECT C12 4 C6 C14 H12 H12A CONECT C13 4 C11 N17 H13 H13A CONECT C14 4 C12 N18 H14 H14A CONECT C15 4 C7 C8 S23 H15 CONECT C16 4 C9 C10 S24 H16 CONECT N17 3 C13 S23 HN17 CONECT N18 3 C14 S24 HN18 CONECT O19 1 S23 CONECT O20 1 S23 CONECT O21 1 S24 CONECT O22 1 S24 CONECT S23 4 C15 N17 O19 O20 CONECT S24 4 C16 N18 O21 O22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN18 1 N18 END HET RNN 52 HETNAM RNN N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sul HETNAM 2 RNN fonamide FORMUL RNN C16 H28 N2 O4 S2 RESIDUE RNO 19 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 O3 H7 CONECT C8 4 C7 O3 H81 H82 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET RNO 19 HETSYN RNO (2R)-2-(4-NITROPHENYL)OXIRANE HETNAM RNO (R)-PARA-NITROSTYRENE OXIDE FORMUL RNO C8 H7 N1 O3 RESIDUE RNP 38 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 HA CONECT C13 3 C12 N1 H13 CONECT N1 2 C13 C14 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HA 1 O2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET RNP 38 HETNAM RNP (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL FORMUL RNP C16 H19 N1 O2 RESIDUE RNR 67 CONECT N1 2 C2 C14 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N26 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 C9 C13 CONECT N15 3 C12 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 F23 C24 H22 CONECT F23 1 C22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT N26 3 C4 C27 HN26 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 C32 C36 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C32 F34 C35 H33 CONECT F34 1 C33 CONECT C35 4 C33 C36 H35 H35A CONECT C36 4 N31 C35 H36 H36A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET RNR 67 HETSYN RNR N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1- HETSYN 2 RNR yl]propanamide} HETNAM RNR 3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acrid HETNAM 2 RNR ine FORMUL RNR C27 H31 F2 N5 O2 RESIDUE RNS 23 CONECT C1 3 C2 O1 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET RNS 23 HETNAM RNS L-RHAMNOSE FORMUL RNS C6 H12 O5 RESIDUE RNT 25 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET RNT 25 HETNAM RNT L-RHAMNITOL FORMUL RNT C6 H14 O5 RESIDUE RNY 80 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C35 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C33 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C28 C24 CONECT C28 4 N23 C27 H281 H282 CONECT C27 4 C28 O26 H271 H272 CONECT O26 2 C27 C25 CONECT C25 4 O26 C24 H251 H252 CONECT C24 4 N23 C25 H241 H242 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C3 C34 O36 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C43 C40 CONECT C43 4 N39 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 N39 C41 H401 H402 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET RNY 80 HETNAM RNY N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN- HETNAM 2 RNY 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLPYRIDINE-4- HETNAM 3 RNY CARBOXAMIDE FORMUL RNY C32 H37 N7 O4 RESIDUE RO0 78 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 N8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 4 C3 C13 H71 H72 CONECT N8 2 C3 C10 CONECT C9 3 C4 C12 O14 CONECT C10 3 C5 N8 H10 CONECT C11 4 C5 N15 H111 H112 CONECT C12 3 C6 C9 O16 CONECT C13 3 C7 C17 C18 CONECT O14 2 C9 C19 CONECT N15 3 C11 C20 C21 CONECT O16 2 C12 C22 CONECT C17 3 C13 C23 H17 CONECT C18 3 C13 C24 H18 CONECT C19 4 O14 H191 H192 H193 CONECT C20 4 N15 C25 H201 H202 CONECT C21 4 N15 C26 H211 H212 CONECT C22 4 O16 H221 H222 H223 CONECT C23 3 C17 C27 O28 CONECT C24 3 C18 C27 H24 CONECT C25 4 C20 C29 H251 H252 CONECT C26 4 C21 C29 H261 H262 CONECT C27 3 C23 C24 O30 CONECT O28 2 C23 C31 CONECT C29 4 C25 C26 C32 H29 CONECT O30 2 C27 C33 CONECT C31 4 O28 H311 H312 H313 CONECT C32 3 C29 C34 C35 CONECT C33 4 O30 H331 H332 H333 CONECT C34 3 C32 C36 O37 CONECT C35 3 C32 C38 H35 CONECT C36 3 C34 C39 H36 CONECT O37 2 C34 C40 CONECT C38 3 C35 C39 H38 CONECT C39 3 C36 C38 H39 CONECT C40 4 O37 H401 H402 H403 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET RO0 78 HETSYN RO0 ISOQUINOLINE DERIVATIVE PA-082 HETNAM RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYP HETNAM 2 RO0 HENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE FORMUL RO0 C33 H38 N2 O5 RESIDUE RO1 103 CONECT O6 1 S1 CONECT S1 4 O6 O5 C37 C29 CONECT O5 1 S1 CONECT C37 4 S1 H371 H372 H373 CONECT C29 4 S1 C33 C34 C26 CONECT C33 4 C29 H331 H332 H333 CONECT C34 4 C29 H341 H342 H343 CONECT C26 4 C29 N5 C24 H26 CONECT N5 3 C26 C32 HN5 CONECT C32 3 N5 O4 C36 CONECT O4 1 C32 CONECT C36 4 C32 O7 H361 H362 CONECT O7 2 C36 C1 CONECT C1 3 O7 C2 C5 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C5 CONECT C5 3 C1 N1 H5 CONECT C24 3 C26 O3 N4 CONECT O3 1 C24 CONECT N4 3 C24 C15 HN4 CONECT C15 4 N4 C19 C12 H15 CONECT C19 4 C15 C25 H191 H192 CONECT C25 3 C19 C27 C28 CONECT C27 3 C25 C30 H27 CONECT C30 3 C27 C35 H30 CONECT C35 3 C30 C31 H35 CONECT C31 3 C35 C28 H31 CONECT C28 3 C25 C31 H28 CONECT C12 3 C15 O2 C8 CONECT O2 1 C12 CONECT C8 4 C12 N2 H81 H82 CONECT N2 3 C8 C6 C7 CONECT C6 4 N2 C10 C9 H6 CONECT C10 3 C6 O1 N3 CONECT O1 1 C10 CONECT N3 3 C10 C17 HN3 CONECT C17 4 N3 C23 C22 C21 CONECT C23 4 C17 H231 H232 H233 CONECT C22 4 C17 H221 H222 H223 CONECT C21 4 C17 H211 H212 H213 CONECT C9 4 C6 C13 H91 H92 CONECT C13 4 C9 C11 C16 H13 CONECT C11 4 C13 C14 C7 H11 CONECT C14 4 C11 C18 H141 H142 CONECT C7 4 N2 C11 H71 H72 CONECT C16 4 C13 C20 H161 H162 CONECT C20 4 C16 C18 H201 H202 CONECT C18 4 C14 C20 H181 H182 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H26 1 C26 CONECT HN5 1 N5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 END HET RO1 103 HETNAM RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFON HETNAM 2 RO1 YL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4- HETNAM 3 RO1 PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE FORMUL RO1 C37 H53 N5 O7 S1 RESIDUE RO2 55 CONECT C1 3 C3 C5 H1 CONECT C3 3 C1 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C2 H4 CONECT C2 3 C4 C6 C7 CONECT C6 3 C2 C5 H6 CONECT C5 3 C1 C6 H5 CONECT C7 3 C2 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 2 C14 C15 CONECT C15 3 N3 C16 N7 CONECT C16 3 C15 N4 C17 CONECT N4 3 C14 C16 HN4 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N7 N5 CONECT N7 2 C15 C19 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H253 H252 H251 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 END HET RO2 55 HETSYN RO2 META-OH(N) HOECHST HETNAM RO2 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRI HETNAM 2 RO2 DIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL FORMUL RO2 C24 H23 N7 O1 RESIDUE RO3 30 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C9 4 C10 H91C H92C H93C CONECT C10 3 C5 C9 C8 CONECT C1 3 O1 N1 N5 CONECT O1 1 C1 CONECT N1 2 C1 C4 CONECT C4 3 N1 S16 N17 CONECT O3 1 S2 CONECT C15 3 C14 N17 H15 CONECT C14 3 C15 BR2 S16 CONECT C12 3 C11 C8 H12 CONECT O2 1 S2 CONECT BR2 1 C14 CONECT S16 2 C4 C14 CONECT N17 3 C4 C15 H17 CONECT N5 3 C1 S2 HA CONECT S2 4 O3 O2 N5 C11 CONECT C11 3 C6 C12 S2 CONECT C8 3 C10 C12 H8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H8 1 C8 CONECT HA 1 N5 CONECT H17 1 N17 CONECT H15 1 C15 CONECT H12 1 C12 END HET RO3 30 HETNAM RO3 N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4 HETNAM 2 RO3 -METHYLBENZENESULFONAMIDE FORMUL RO3 C11 H10 Br1 N3 O3 S2 RESIDUE RO4 63 CONECT O1 1 C8 CONECT O3 1 C11 CONECT O4 1 C13 CONECT O29 1 C28 CONECT O30 2 C28 C31 CONECT O2 2 N6 HO2 CONECT N6 3 O2 C8 HN6 CONECT N7 3 C13 C14 HN7 CONECT N5 3 C11 C12 HN5 CONECT C8 3 O1 N6 C9 CONECT C11 3 O3 N5 C10 CONECT C13 3 O4 N7 C12 CONECT C28 3 O29 O30 C14 CONECT C10 4 C11 C9 C15 H10 CONECT C12 4 N5 C13 C19 H12 CONECT C14 4 N7 C28 C27 H14 CONECT C16 4 C15 C17 C18 H16 CONECT C20 4 C19 C21 C22 H20 CONECT C9 4 C8 C10 H91 H92 CONECT C31 4 O30 C32 H311 H312 CONECT C15 4 C10 C16 H151 H152 CONECT C19 4 C12 C20 H191 H192 CONECT C32 4 C31 H321 H322 H323 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C27 4 C14 H271 H272 H273 CONECT HO2 1 O2 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RO4 63 HETNAM RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEU HETNAM 2 RO4 CINYL]-ALANINE ETHYL ESTER FORMUL RO4 C19 H35 N3 O6 RESIDUE RO5 33 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C10 3 C5 C8 H10 CONECT C1 3 O1 N1 N5 CONECT O1 1 C1 CONECT N1 3 C1 C4 H1 CONECT C4 3 N1 S16 N17 CONECT O3 1 S2 CONECT C15 3 C14 N17 H15 CONECT C14 3 C15 BR2 S16 CONECT C12 3 C11 C8 H12 CONECT O2 1 S2 CONECT BR2 1 C14 CONECT S16 2 C4 C14 CONECT N17 2 C4 C15 CONECT N5 3 C1 S2 HA CONECT S2 4 O3 O2 N5 C11 CONECT C11 3 C6 C12 S2 CONECT C8 3 C10 C12 C20 CONECT C20 4 C8 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H1 1 N1 CONECT HA 1 N5 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET RO5 33 HETNAM RO5 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenes HETNAM 2 RO5 ulfonamide FORMUL RO5 C12 H12 Br1 N3 O3 S2 RESIDUE RO6 46 CONECT C1 3 N11 N10 N2 CONECT N11 2 C1 C12 CONECT C12 3 N11 N15 C14 CONECT N15 3 C12 C16 HN15 CONECT C16 3 N15 O19 N17 CONECT O19 1 C16 CONECT N17 3 C16 C20 C18 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 CL26 CONECT CL26 1 C25 CONECT C18 4 N17 C14 H18 H18A CONECT C14 3 C12 C18 C13 CONECT N10 2 C1 C13 CONECT C13 3 C14 N10 H13 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O9 C7 H6 CONECT O9 2 C6 HO9 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C3 C7 H8 H8A CONECT HN15 1 N15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET RO6 46 HETNAM RO6 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino] HETNAM 2 RO6 -3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one FORMUL RO6 C18 H20 Cl1 N5 O2 RESIDUE RO7 54 CONECT C25 4 C7 H25 H25A H25B CONECT C7 3 C25 O3 C4 CONECT O3 2 C7 C2 CONECT C2 3 O3 C16 N1 CONECT C16 3 C2 C26 C27 CONECT C26 3 C16 C29 H26 CONECT C29 3 C26 C31 H29 CONECT C31 3 C29 C30 H31 CONECT C30 3 C31 C27 H30 CONECT C27 3 C16 C30 H27 CONECT N1 2 C2 C4 CONECT C4 3 C7 N1 C20 CONECT C20 4 C4 C23 H20 H20A CONECT C23 4 C20 O22 H23 H23A CONECT O22 2 C23 C13 CONECT C13 3 O22 C19 C5 CONECT C19 3 C13 C17 H19 CONECT C17 3 C19 C8 H17 CONECT C5 3 C13 C15 C6 CONECT C15 3 C5 C12 H15 CONECT C12 3 C15 S9 H12 CONECT C6 3 C5 S9 C8 CONECT S9 2 C12 C6 CONECT C8 3 C17 C6 C11 CONECT C11 4 C8 C14 H11 H11A CONECT C14 4 C11 O24 C10 H14 CONECT O24 2 C14 C28 CONECT C28 4 O24 H28 H28A H28B CONECT C10 3 C14 O21 O18 CONECT O21 2 C10 HO21 CONECT O18 1 C10 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO21 1 O21 END HET RO7 54 HETNAM RO7 (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4- HETNAM 2 RO7 yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid FORMUL RO7 C24 H23 N1 O5 S1 RESIDUE RO8 27 CONECT CL 1 C17 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 BR6 CONECT BR6 1 C5 CONECT N7 2 C2 C10 CONECT S8 4 N9 O12 O13 C14 CONECT N9 3 S8 C10 HN9 CONECT C10 3 N7 N9 O11 CONECT O11 1 C10 CONECT O12 1 S8 CONECT O13 1 S8 CONECT C14 3 S8 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 CL C15 C19 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 H19 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET RO8 27 HETSYN RO8 RO5062408 HETNAM RO8 N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3 HETNAM 2 RO8 -chlorobenzenesulfonamide FORMUL RO8 C10 H7 Br1 Cl1 N3 O3 S2 RESIDUE ROA 42 CONECT CAU 3 CAV CAS HAU CONECT CAV 3 CAU OAY CAW CONECT OAY 2 CAV HOAY CONECT CAW 3 CAV OAZ CAX CONECT OAZ 2 CAW HOAZ CONECT CAX 3 CAW CAT HAX CONECT CAT 3 CAX CAS HAT CONECT CAS 3 CAU CAT CAO CONECT CAO 4 CAS CAN HAO HAOA CONECT CAN 4 CAO CAP OAM HAN CONECT CAP 3 CAN OAR OAQ CONECT OAR 1 CAP CONECT OAQ 2 CAP H18 CONECT OAM 2 CAN CAK CONECT CAK 3 OAM OAL CAJ CONECT OAL 1 CAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAC HAI CONECT CAC 3 CAI CAD CAA CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD OAG CAF CONECT OAG 2 CAE HOAG CONECT CAF 3 CAE OAH CAB CONECT OAH 2 CAF HOAH CONECT CAB 3 CAF CAA HAB CONECT CAA 3 CAC CAB HAA CONECT HAU 1 CAU CONECT HOAY 1 OAY CONECT HOAZ 1 OAZ CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT H18 1 OAQ END HET ROA 42 HETSYN ROA Rosemarinic acid HETNAM ROA (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyp HETNAM 2 ROA henyl)prop-2-enoyl]oxy}propanoic acid FORMUL ROA C18 H16 O8 RESIDUE ROB 24 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HOP2 CONECT O3X 2 P' HOP3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X END HET ROB 24 HETNAM ROB 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE FORMUL ROB C5 H11 O7 P1 RESIDUE ROC 99 CONECT C 3 O C2 N CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C9 4 O2 CA1 CM HC CONECT O2 2 C9 HO CONECT CA1 4 C9 N2 CB1 HA1 CONECT N2 3 C1 CA1 H1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N11 3 CM C21 C81 CONECT CM 4 C9 N11 HM1 HM2 CONECT C21 4 N11 CC C31 H2 CONECT CC 3 C21 O3 N3 CONECT O3 1 CC CONECT C31 4 C21 C3A H31 H32 CONECT C3A 4 C31 C41 C7A H3A CONECT C41 4 C3A C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 C51 C71 H61 H62 CONECT C71 4 C61 C7A H71 H72 CONECT C7A 4 C3A C71 C81 H7A CONECT C81 4 N11 C7A H81 H82 CONECT N3 3 CC CD HN1 CONECT CD 4 N3 C11 C22 C32 CONECT C11 4 CD H11 H12 H13 CONECT C22 4 CD H21 H22 H23 CONECT C32 4 CD H311 H321 H33 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HC 1 C9 CONECT HO 1 O2 CONECT HA1 1 CA1 CONECT H1 1 N2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H3A 1 C3A CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H7A 1 C7A CONECT H81 1 C81 CONECT H82 1 C81 CONECT HN1 1 N3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H311 1 C32 CONECT H321 1 C32 CONECT H33 1 C32 END HET ROC 99 HETSYN ROC Fortovase; SAQUINAVIR,RO 31-8959 HETNAM ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamo HETNAM 2 ROC yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3- HETNAM 3 ROC hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylam HETNAM 4 ROC ino)butanediamide FORMUL ROC C38 H50 N6 O5 RESIDUE ROD 34 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAD CAS CONECT OAD 1 CAP CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H12 CONECT CAU 3 NAN OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAC CAT CONECT OAC 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAJ CAR CONECT CAJ 3 CAQ CAH H8 CONECT CAH 3 CAJ CAI H9 CONECT CAI 3 CAH CAK H10 CONECT CAK 3 CAI CAR H11 CONECT CAR 3 CAQ CAK CAW CONECT CAW 4 CAR FAF FAG FAE CONECT FAF 1 CAW CONECT FAG 1 CAW CONECT FAE 1 CAW CONECT H1 1 OAA CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAK CONECT H12 1 NAN END HET ROD 34 HETNAM ROD 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3, HETNAM 2 ROD 6-tetrahydropyrimidine-4-carboxylic acid FORMUL ROD C14 H11 F3 N2 O4 RESIDUE ROF 40 CONECT O24 1 C8 CONECT C23 4 C22 C21 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C23 C22 C20 H21 CONECT C8 3 O24 C9 N7 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O15 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 F18 F17 H16 CONECT F18 1 C16 CONECT F17 1 C16 CONECT C13 3 C12 O19 C14 CONECT O19 2 C13 C20 CONECT C20 4 C21 O19 H201 H202 CONECT C14 3 C9 C13 H14 CONECT N7 3 C8 C6 HN7 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 CL26 C4 CONECT CL26 1 C5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C6 C2 CL25 CONECT CL25 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H2 1 C2 END HET ROF 40 HETSYN ROF ROFLUMILAST HETNAM ROF 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-( HETNAM 2 ROF DIFLUOROMETHOXY)BENZAMIDE FORMUL ROF C17 H14 Cl2 F2 N2 O3 RESIDUE ROI 26 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 O9 CONECT C7 4 C6 C16 C15 N8 CONECT C16 4 C7 H161 H162 H163 CONECT C15 4 C7 H151 H152 H153 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT O9 2 C6 HO9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N8 CONECT HO9 1 O9 END HET ROI 26 HETNAM ROI 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN FORMUL ROI C8 H11 N5 O2 RESIDUE ROK 30 CONECT O7 1 S2 CONECT S2 4 O7 O6 N5 C1 CONECT O6 1 S2 CONECT N5 3 S2 C10 H5 CONECT C10 3 N5 O13 N12 CONECT O13 1 C10 CONECT N12 3 C10 C15 H12 CONECT C15 4 N12 C16 H151 H152 CONECT C16 4 C15 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C1 3 S2 C4 C3 CONECT C4 3 C1 C9 H4 CONECT C9 3 C4 C11 H9 CONECT C11 3 C9 N14 C8 CONECT N14 3 C11 H141 H142 CONECT C8 3 C11 C3 H8 CONECT C3 3 C1 C8 H3 CONECT H5 1 N5 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H8 1 C8 END HET ROK 30 HETNAM ROK 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMID HETNAM 2 ROK E FORMUL ROK C9 H13 N3 O3 S2 RESIDUE ROL 41 CONECT C5 3 C6 C10 C3 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 O2 CONECT C9 3 C8 C10 H91 CONECT C10 3 C5 C9 H101 CONECT C3 4 C5 C2 C4 H31 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 H1 CONECT C4 4 C3 N1 H41 H42 CONECT O3 2 C7 C11 CONECT C11 4 O3 C15 C12 H111 CONECT C15 4 C11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C8 C16 CONECT C16 4 O2 H161 H162 H163 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H31 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ROL 41 HETSYN ROL (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINO HETSYN 2 ROL NE HETNAM ROL ROLIPRAM FORMUL ROL C16 H21 N1 O3 RESIDUE ROM 105 CONECT C1' 4 C2' O5' O9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' N4' H4' CONECT C5' 4 C4' O5' C6D C6B CONECT O5' 2 C1' C5' CONECT O2' 2 C2' H2'2 CONECT O3' 2 C3' H3'2 CONECT N4' 3 C4' C4D C4B CONECT C6D 4 C5' H6B1 H6B3 H6B2 CONECT O9 2 C1' C9 CONECT C6B 4 C5' H6A1 H6A3 H6A2 CONECT C4D 4 N4' H4B1 H4B3 H4B2 CONECT C4B 4 N4' H4A1 H4A3 H4A2 CONECT C'8 3 C'7 C'9 H'8 CONECT C'7 3 C'8 C'6 O'7 CONECT C'6 3 C'7 C'5 H'6 CONECT C'5 3 C'6 C15 O'4 CONECT C15 3 C'5 C'9 N'1 CONECT C'9 3 C'8 C15 C1A CONECT O'7 2 C'7 C7X CONECT C1A 3 C'9 O13 O11 CONECT O'4 2 C'5 C'3 CONECT C'3 3 O'4 C'2 C1B CONECT C'2 3 C'3 N'1 O'2 CONECT N'1 3 C15 C'2 H'1 CONECT C1B 3 C'3 H3A1 H3A2 CONECT O'2 1 C'2 CONECT O13 2 C1A C13 CONECT C7X 4 O'7 H7A1 H7A3 H7A2 CONECT O11 1 C1A CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C13 CONECT C1 3 C2 C12 C9 CONECT C12 3 C1 C11 H12 CONECT C9 4 O9 C1 C8 C10 CONECT C8 4 C7 C9 O25 H8 CONECT C13 4 O13 C4 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C14 4 C13 O15 H142 H141 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 O16 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 N18 H18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 CL21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C18 C20 C24 CONECT O25 2 C8 C22 CONECT N18 4 C18 H183 H182 H184 CONECT O23 2 C23 H232 CONECT CL21 1 C21 CONECT O16 1 C16 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2'2 1 O2' CONECT H3'2 1 O3' CONECT H6B1 1 C6D CONECT H6B3 1 C6D CONECT H6B2 1 C6D CONECT H6A1 1 C6B CONECT H6A3 1 C6B CONECT H6A2 1 C6B CONECT H4B1 1 C4D CONECT H4B3 1 C4D CONECT H4B2 1 C4D CONECT H4A1 1 C4B CONECT H4A3 1 C4B CONECT H4A2 1 C4B CONECT H'8 1 C'8 CONECT H'6 1 C'6 CONECT H'1 1 N'1 CONECT H3A1 1 C1B CONECT H3A2 1 C1B CONECT H7A1 1 C7X CONECT H7A3 1 C7X CONECT H7A2 1 C7X CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H183 1 N18 CONECT H182 1 N18 CONECT H184 1 N18 CONECT H232 1 O23 END HET ROM 105 HETNAM ROM C-1027 AROMATIZED CHROMOPHORE FORMUL ROM C43 H45 Cl1 N3 O13 1+ RESIDUE RON 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT C 3 CA O OXT CONECT CD 4 CG HD1 HD2 HD3 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET RON 19 HETNAM RON NORVALINE FORMUL RON C5 H11 N1 O2 RESIDUE ROP 12 CONECT CA 4 CB HCA1 HCA2 HCA3 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HND1 HND2 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCA3 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HND1 1 ND2 CONECT HND2 1 ND2 END HET ROP 12 HETNAM ROP PROPIONAMIDE FORMUL ROP C3 H7 N1 O1 RESIDUE ROS 49 CONECT C1 3 C2 C13 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N1 3 C1 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT N2 3 C6 C22 C23 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ROS 49 HETSYN ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-A HETSYN 2 ROS MMONIUM HETNAM ROS N,N'-TETRAMETHYL-ROSAMINE FORMUL ROS C23 H23 N2 O1 1+ RESIDUE ROU 37 CONECT OAA 2 CAR H1 CONECT CAR 3 OAA OAD CAV CONECT OAD 1 CAR CONECT CAV 3 CAR NAP CAW CONECT NAP 3 CAV CAX H2 CONECT CAX 3 NAP OAB NAQ CONECT OAB 1 CAX CONECT NAQ 3 CAX CAY H3 CONECT CAY 3 NAQ OAC CAW CONECT OAC 1 CAY CONECT CAW 3 CAV CAY CAO CONECT CAO 4 CAW CAN H4 H5 CONECT CAN 4 CAO CAS H6 H7 CONECT CAS 3 CAN CAK CAL CONECT CAK 3 CAS CAT H8 CONECT CAT 3 CAK CAZ CAM CONECT CAZ 4 CAT FAF FAG FAE CONECT FAF 1 CAZ CONECT FAG 1 CAZ CONECT FAE 1 CAZ CONECT CAM 3 CAT CAU H9 CONECT CAU 3 CAM CBA CAL CONECT CBA 4 CAU FAI FAJ FAH CONECT FAI 1 CBA CONECT FAJ 1 CBA CONECT FAH 1 CBA CONECT CAL 3 CAS CAU H10 CONECT H1 1 OAA CONECT H2 1 NAP CONECT H3 1 NAQ CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAK CONECT H9 1 CAM CONECT H10 1 CAL END HET ROU 37 HETNAM ROU 5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1 HETNAM 2 ROU ,2,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL ROU C15 H10 F6 N2 O4 RESIDUE ROX 134 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 C13 C35 O12 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 N2 CONECT N2 2 C9 O13 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O11 2 C11 HO11 CONECT O12 2 C12 HO12 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HO10 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT C38 4 O13 O14 H381 H382 CONECT C39 4 C40 O14 H391 H392 CONECT C40 4 C39 O15 H401 H402 CONECT C41 4 O15 H411 H412 H413 CONECT O13 2 N2 C38 CONECT O14 2 C38 C39 CONECT O15 2 C40 C41 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET ROX 134 HETNAM ROX ROXITHROMYCIN FORMUL ROX C41 H76 N2 O15 RESIDUE RP1 34 CONECT P 4 S1P O2P O5' O3' CONECT S1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET RP1 34 HETSYN RP1 RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE HETNAM RP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D HETNAM 2 RP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL RP1 C10 H12 N5 O5 P1 S1 RESIDUE RP2 34 CONECT P 4 S1P O2P O3' O5' CONECT BR 1 C8 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 BR N7 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT S1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 P C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET RP2 34 HETSYN RP2 8-Bromoadenosine-3',5'-cyclic monophosphorothioate HETNAM RP2 (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tet HETNAM 2 RP2 rahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol HETNAM 3 RP2 2-sulfide FORMUL RP2 C10 H11 Br1 N5 O5 P1 S1 RESIDUE RP4 43 CONECT O3 1 C2 CONECT C2 3 O3 O1 C4 CONECT O1 2 C2 H1 CONECT C4 4 C2 O5 C12 C6 CONECT O5 2 C4 H5 CONECT C12 4 C4 C10 H121 H122 CONECT C10 4 C12 O11 C8 H10 CONECT O11 2 C10 H11 CONECT C8 4 C10 O9 C7 H8 CONECT O9 2 C8 H9 CONECT C7 3 C8 C6 C13 CONECT C6 3 C4 C7 H6 CONECT C13 3 C7 C25 C14 CONECT C25 3 C13 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C15 H23 CONECT C15 3 C23 C14 S16 CONECT C14 3 C13 C15 H14 CONECT S16 2 C15 C17 CONECT C17 3 S16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H1 1 O1 CONECT H5 1 O5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H8 1 C8 CONECT H9 1 O9 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET RP4 43 HETNAM RP4 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYC HETNAM 2 RP4 LOHEX-2-ENE-1-CARBOXYLIC ACID FORMUL RP4 C19 H18 O5 S1 RESIDUE RP5 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO' CONECT O3X 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO' 1 O2X xxCONECT HOA 1 O3X CONECT H1 1 O1 END HET RP5 25 HETSYN RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]MET HETSYN 2 RP5 HYL DIHYDROGEN PHOSPHATE HETNAM RP5 5-O-phosphono-beta-D-ribofuranose FORMUL RP5 C5 H11 O8 P1 RESIDUE RP6 44 CONECT CAA 3 CAJ HAA HAAA CONECT CAB 4 CAO HAB HABA HABB CONECT OAC 1 CAO CONECT OAD 1 CAP CONECT OAE 2 CAK HOAE CONECT OAF 2 CAP H7 CONECT OAG 2 CAS HOAG CONECT OAH 2 CAT HOAH CONECT OAI 2 CAU H10 CONECT CAJ 3 CAA CAL HAJ CONECT CAK 4 OAE CAS HAK HAKA CONECT CAL 4 CAJ CAQ HAL H15 CONECT NAM 3 CAO CAV HNAM CONECT OAN 2 CAR CAW CONECT CAO 3 CAB OAC NAM CONECT CAP 3 OAD OAF CAR CONECT CAQ 3 CAL CAR CAT CONECT CAR 3 OAN CAP CAQ CONECT CAS 4 OAG CAK CAU HAS CONECT CAT 4 OAH CAQ CAV HAT CONECT CAU 4 OAI CAS CAW H19 CONECT CAV 4 NAM CAT CAW HAV CONECT CAW 4 OAN CAU CAV HAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT H7 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT H10 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT H15 1 CAL CONECT HNAM 1 NAM CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT H19 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW END HET RP6 44 HETNAM RP6 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-y HETNAM 2 RP6 l-D-glycero-D-galacto-non-2-enonic acid FORMUL RP6 C14 H21 N1 O8 RESIDUE RPA 119 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' C1 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT C1 4 O1' CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 O11 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CM0 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CM0 4 C30 HM01 HM02 HM03 CONECT O11 2 CM6 HM61 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM01 1 CM0 CONECT HM02 1 CM0 CONECT HM03 1 CM0 CONECT HM61 1 O11 END HET RPA 119 HETNAM RPA RHODOPINAL GLUCOSIDE FORMUL RPA C46 H66 O7 RESIDUE RPB 42 CONECT O1 1 C7 CONECT C7 3 O1 N1 C4 CONECT N1 3 C7 C8 H1 CONECT C8 4 N1 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C5 C11 CONECT C5 3 C10 C4 C6 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 F1 C1 CONECT F1 1 C2 CONECT C1 3 C2 C6 HA CONECT C6 3 C5 C1 N2 CONECT N2 3 C6 C11 H2 CONECT C11 3 C10 N2 C12 CONECT C12 3 C11 C14 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C13 3 C12 C17 H13 CONECT C17 3 C13 C16 H17 CONECT C16 3 C15 C17 C18 CONECT C18 4 C16 N3 H181 H182 CONECT N3 3 C18 C19 HB CONECT C19 4 N3 H191 H192 H193 CONECT H1 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H2 1 N2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HB 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET RPB 42 HETNAM RPB Rucaparib FORMUL RPB C19 H18 F1 N3 O1 RESIDUE RPC 40 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 2 P H1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' P2 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 C2' O4' N1 H8 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H9 CONECT C5 3 C6 C4 H10 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H11 H12 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT OP2 1 P CONECT P2 4 O3' OP4 OP5 OP6 CONECT OP4 2 P2 H14 CONECT OP5 1 P2 CONECT OP6 2 P2 H15 CONECT H1 1 OP1 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 N4 CONECT H12 1 N4 xxCONECT H14 1 OP4 xxCONECT H15 1 OP6 CONECT OP3 2 P H17 xxCONECT H17 1 OP3 END HET RPC 40 HETNAM RPC cytidine 3',5'-bis(dihydrogen phosphate) FORMUL RPC C9 H15 N3 O11 P2 RESIDUE RPD 52 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT P 4 O1P O2P O3P O5' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 C4 CONECT N1 3 C1' C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C5A CONECT C4 3 C1' N3 O4 CONECT O4 1 C4 CONECT C5A 4 N3 C6A H51 H52 CONECT C6A 4 C5A C7A H61 H62 CONECT C7A 4 C6A C8A H71 H72 CONECT C8A 4 C7A C9A NAA H81 CONECT C9A 3 C8A OJA OKA CONECT OJA 2 C9A H91 CONECT OKA 1 C9A CONECT NAA 3 C8A OAA CBA CONECT OAA 2 NAA H10 CONECT CBA 4 NAA OBA H111 H112 CONECT OBA 2 CBA H11 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT HO3' 1 O3' CONECT H2 1 C2' CONECT HO2' 1 O2' CONECT HN1 1 N1 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT H71 1 C7A CONECT H72 1 C7A CONECT H81 1 C8A CONECT H91 1 OJA CONECT H10 1 OAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H11 1 OBA END HET RPD 52 HETSYN RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO HETSYN 2 RPD -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET HETSYN 3 RPD HYL] PHOSPHATE HETNAM RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPD C13 H22 N3 O13 P1 RESIDUE RPF 76 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H4C1 H4C2 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C10 C14 O6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C36 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C9 C24 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT C34 4 C35 C36 H341 H342 CONECT C35 4 C34 N1 H351 H352 CONECT N1 3 C11 C35 H1 CONECT C36 4 C12 C34 H361 H362 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H1 1 N1 CONECT H361 1 C36 CONECT H362 1 C36 END HET RPF 76 HETNAM RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,, HETNAM 2 RPF 3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE FORMUL RPF C31 H37 N3 O5 RESIDUE RPH 27 CONECT O2 1 C7 CONECT OH2 2 C13 HO2 CONECT N5 3 C8 C15 HN5 CONECT C7 3 O2 C8 H7 CONECT C8 4 N5 C7 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 OH2 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N5 C10 C14 H15 CONECT HO2 1 OH2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 END HET RPH 27 HETNAM RPH 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE FORMUL RPH C9 H15 N1 O2 RESIDUE RPL 52 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT P 4 O1P O2P O3P O5' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 C4 CONECT N1 3 C1' C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C5A CONECT C4 3 C1' N3 O4 CONECT O4 1 C4 CONECT C5A 4 N3 C6A H51 H52 CONECT C6A 4 C5A C7A H61 H62 CONECT C7A 4 C6A C8A H71 H72 CONECT C8A 4 C7A C9A NAA H81 CONECT C9A 3 C8A OJA OKA CONECT OJA 2 C9A H91 CONECT OKA 1 C9A CONECT NAA 3 C8A OAA CBA CONECT OAA 2 NAA H10 CONECT CBA 4 NAA OBA H111 H112 CONECT OBA 2 CBA H11 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT HO3' 1 O3' CONECT H2 1 C2' CONECT HO2' 1 O2' CONECT HN1 1 N1 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT H71 1 C7A CONECT H72 1 C7A CONECT H81 1 C8A CONECT H91 1 OJA CONECT H10 1 OAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H11 1 OBA END HET RPL 52 HETSYN RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO HETSYN 2 RPL -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET HETSYN 3 RPL HYL] PHOSPHATE HETNAM RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPL C13 H22 N3 O13 P1 RESIDUE RPN 23 CONECT C1 4 C2 N5 HC11 HC12 CONECT C2 4 C1 O3 C4 HC2 CONECT O3 2 C2 H03 CONECT C4 3 C2 C8 C12 CONECT N5 2 C1 N6 CONECT N6 2 N5 N7 CONECT N7 1 N6 CONECT C8 3 C4 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 N13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT N13 3 C10 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT H03 1 O3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET RPN 23 HETNAM RPN (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL FORMUL RPN C8 H8 N4 O3 RESIDUE RPO 100 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBT CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CAU CBC CONECT CAP 3 CAN CBC HAP CONECT CAU 4 O4 CAO HAU HAUA CONECT CBC 3 CAO CAP HBC CONECT CBD 4 CAT CBI NAB HBD CONECT CAT 4 CBD CBE HAT HATA CONECT CBE 4 CAT CBT NAC HBE CONECT CBT 4 O1 CBE CBW HBT CONECT CBW 4 CBT CBI O1' HBW CONECT CBI 4 CBD CBW OAH HBI CONECT NAB 3 CBD HNAC HNAD CONECT NAC 3 CBE HNAE HNAF CONECT O1' 2 CBW C1' CONECT OAH 2 CBI HOAH CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O1' O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' CBQ CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CBM 4 OAV CBJ CAQ HBM CONECT OAV 2 CBM CBQ CONECT CBQ 4 O3' OAV CBF HBQ CONECT CBF 4 CBQ NAD CBH HBF CONECT NAD 3 CBF HNAG HNAH CONECT CBH 4 CBF OAG CBJ HBH CONECT OAG 2 CBH HOAG CONECT CBJ 4 CBM CBH OAI HBJ CONECT OAI 2 CBJ HOAI CONECT CAQ 4 CBM NAA HAQ HAQA CONECT NAA 3 CAQ HNAA HNAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBE 1 CBE CONECT HBT 1 CBT CONECT HBW 1 CBW CONECT HBI 1 CBI CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAE 1 NAC CONECT HNAF 1 NAC CONECT HOAH 1 OAH CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HBM 1 CBM CONECT HBQ 1 CBQ CONECT HBF 1 CBF CONECT HNAG 1 NAD CONECT HNAH 1 NAD CONECT HBH 1 CBH CONECT HOAG 1 OAG CONECT HBJ 1 CBJ CONECT HOAI 1 OAI CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET RPO 100 HETNAM RPO (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 RPO ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3 HETNAM 3 RPO -hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-g HETNAM 4 RPO lucopyranoside FORMUL RPO C30 H51 N5 O14 RESIDUE RPP 34 CONECT I 1 C7 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT C7 4 I C5 N8 H7 CONECT N8 3 C7 N9 HN8 CONECT N9 3 C4 N8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO'5 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'5 1 O5' END HET RPP 34 HETNAM RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PY HETNAM 2 RPP RIMIDIN-4-YLAMINE FORMUL RPP C10 H14 I1 N5 O4 RESIDUE RPR 64 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C21 CONECT C7 3 C8 C12 H71 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 H121 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 H141 CONECT C15 4 N14 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 C20 H171 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 H201 H202 CONECT C21 4 C6 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C23 3 C24 C28 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 2 C29 H311 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 H341 H342 H343 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET RPR 64 HETSYN RPR RPR128515 HETNAM RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CAR HETNAM 2 RPR BAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER FORMUL RPR C27 H30 N4 O3 RESIDUE RPS 48 CONECT O47 1 C45 CONECT C45 3 O47 C26 N46 CONECT C26 3 C45 C29 C25 CONECT N46 3 C45 C27 H46 CONECT C27 3 N46 O28 C29 CONECT O28 1 C27 CONECT C29 3 C26 C27 C30 CONECT C30 3 C29 C32 H30 CONECT C32 3 C30 C34 RU1 CONECT C34 3 C32 C25 C35 CONECT C25 3 C26 C34 H25 CONECT C35 3 C34 N49 C37 CONECT N49 3 C35 C40 RU1 CONECT C40 3 N49 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C35 C38 H37 CONECT S2 3 RU1 C7 C3 CONECT C7 4 S2 C8 H71 H72 CONECT C8 4 C7 S9 H81 H82 CONECT S9 3 RU1 C8 C10 CONECT C10 4 S9 C6 H101 H102 CONECT C6 4 C10 S5 H61 H62 CONECT O3 1 C15 CONECT S5 3 RU1 C6 C4 CONECT C15 2 RU1 O3 CONECT C4 4 S5 C3 H41 H42 CONECT C3 4 S2 C4 H31 H32 CONECT H46 1 N46 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 END HET RPS 48 HETNAM RPS PHTALIMIDE-RUTHENIUM COMPLEX FORMUL RPS C20 H19 N2 O3 Ru1 S3 1+ RESIDUE RPT 127 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C43 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 4 C20 C22 O10 H21 CONECT C22 4 C21 C23 C32 H22 CONECT C23 4 C22 C24 O9 H23 CONECT C24 4 C23 C25 C33 H24 CONECT C25 4 C24 C26 O7 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 C44 C45 N4 H38 CONECT C39 4 C40 N4 H391 H392 CONECT C40 4 C39 N3 H401 H402 CONECT C41 4 C42 N3 H411 H412 CONECT C42 4 C41 N4 H421 H422 CONECT C43 3 C3 N2 H43 CONECT C44 4 C38 C46 H441 H442 CONECT C45 4 C38 C47 H451 H452 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C45 C46 H471 H472 CONECT N1 3 C2 C15 HN1 CONECT N2 2 C43 N3 CONECT N3 3 C40 C41 N2 CONECT N4 3 C38 C39 C42 CONECT O1 2 C1 HO1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10 CONECT O11 1 C15 CONECT O12 2 C4 H12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H12 1 O12 END HET RPT 127 HETSYN RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYL HETSYN 2 RPT PIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-2 HETSYN 3 RPT 3-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2 HETSYN 4 RPT -DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTH HETSYN 5 RPT O[2,1-B]FURAN-21-YL ACETATE; 3-(((4-CYCLOPENTYL-1-PIPER HETSYN 6 RPT AZINYL)IMINO)METHYL)RIFAMYCIN HETNAM RPT RIFAPENTINE FORMUL RPT C47 H64 N4 O12 RESIDUE RPX 143 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 O5 O6 C11 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT C11 4 C10 C12 C43 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O7 C17 H16 CONECT O7 2 C16 C50 CONECT C17 3 C16 C18 C44 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C45 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 O8 C27 CONECT O8 1 C26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 O10 C29 H28 CONECT O10 2 C28 HO1 CONECT C29 4 C28 C30 C47 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 O11 C33 CONECT O11 1 C32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 O12 C40 CONECT O12 2 C39 C52 CONECT C40 3 C39 O13 C41 CONECT O13 2 C40 HO3 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C43 4 C11 H431 H432 H433 CONECT C44 4 C17 H441 H442 H443 CONECT C45 4 C23 H451 H452 H453 CONECT C46 4 C25 H461 H462 H463 CONECT C47 4 C29 H471 H472 H473 CONECT C48 4 C31 H481 H482 H483 CONECT C49 4 C35 H491 H492 H493 CONECT C50 4 O7 C53 H501 H502 CONECT C51 4 O9 H511 H512 H513 CONECT C52 4 O12 H521 H522 H523 CONECT C53 4 C50 H531 H532 H533 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1 1 O10 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT HO3 1 O13 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET RPX 143 HETSYN RPX RAPX HETNAM RPX C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG FORMUL RPX C52 H77 N1 O13 RESIDUE RQ3 48 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C6 O7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C12 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C13 C14 CONECT C12 3 C8 C13 H121 CONECT C13 3 C11 C12 H131 CONECT C14 4 C11 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H171 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C23 H211 CONECT C22 3 C18 C23 H221 CONECT C23 3 C21 C22 C25 CONECT C24 4 C20 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 N17 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET RQ3 48 HETNAM RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2 HETNAM 2 RQ3 -METHYLPROPIONIC ACID FORMUL RQ3 C20 H23 N1 O4 RESIDUE RQQ 37 CONECT O1 1 C6 CONECT C6 3 O1 C4 N CONECT C4 3 C6 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C H5 CONECT C 3 C5 N2 C1 CONECT N2 2 C C16 CONECT C16 3 N2 C15 H16 CONECT C15 3 C16 N1 H15 CONECT N1 2 C15 C1 CONECT C1 3 C2 C N1 CONECT N 3 C6 C7 H CONECT C7 4 N C8 H71C H72C CONECT C8 3 C7 C14 C9 CONECT C14 3 C8 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 O C10 CONECT O 2 C11 C12 CONECT C12 4 O H121 H122 H123 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H 1 N CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET RQQ 37 HETNAM RQQ N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide FORMUL RQQ C17 H15 N3 O2 RESIDUE RQX 40 CONECT O2 1 C7 CONECT C7 3 O2 C2 C6 CONECT C2 3 C7 C1 C3 CONECT C1 4 C2 H1 H2 H3 CONECT C6 3 C7 N C5 CONECT N 3 C6 H4 H5 CONECT C5 3 C6 O3 C4 CONECT O3 2 C5 C8 CONECT C8 4 O3 H6 H7 H8 CONECT C4 3 C5 O1 C3 CONECT O1 1 C4 CONECT C3 3 C2 C4 C9 CONECT C9 4 C3 C10 H9 H10 CONECT C10 3 C9 C11 H11 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H12 H13 H14 CONECT C13 4 C11 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 H19 H20 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 END HET RQX 40 HETNAM RQX 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-y HETNAM 2 RQX l]cyclohexa-2,5-diene-1,4-dione FORMUL RQX C15 H21 N1 O3 RESIDUE RR1 56 CONECT O89 2 S85 H89 CONECT O90 1 S85 CONECT O92 1 S85 CONECT S85 4 O89 O90 O92 C10 CONECT C10 3 S85 C11 C4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C4 H14 CONECT C4 3 C10 C14 N1 CONECT C5 3 C3 C6 O28 CONECT C3 3 C5 C9 N2 CONECT C9 3 C3 C8 S35 CONECT C8 3 C9 C7 HC8 CONECT C7 3 C8 C6 C18 CONECT C6 3 C5 C7 C15 CONECT C15 3 C6 C16 N19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S36 CONECT C18 3 C7 C17 H18 CONECT O28 2 C5 H28 CONECT O37 2 S36 H37 CONECT O38 1 S36 CONECT O41 1 S36 CONECT S36 4 C17 O37 O38 O41 CONECT O39 2 S35 H39 CONECT O40 1 S35 CONECT O42 1 S35 CONECT S35 4 C9 O39 O40 O42 CONECT N1 2 C4 N2 CONECT N2 2 C3 N1 CONECT N19 3 C15 C20 H19 CONECT C20 3 N19 N21 N25 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 NL2 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 NL1 CONECT N25 2 C20 C24 CONECT NL1 3 C24 HL11 HL12 CONECT NL2 3 C22 HL21 HL22 CONECT H89 1 O89 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HC8 1 C8 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H19 1 N19 CONECT HL11 1 NL1 CONECT HL12 1 NL1 CONECT HL21 1 NL2 CONECT HL22 1 NL2 END HET RR1 56 HETSYN RR1 REACTIVE RED 1 DYE HETNAM RR1 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2 HETNAM 2 RR1 -SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID FORMUL RR1 C19 H16 N8 O10 S3 RESIDUE RR6 97 CONECT C60 3 C61 C54 O79 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 S81 CONECT C64 3 C63 C54 H64 CONECT C54 3 C60 C64 N52 CONECT O79 2 C60 H79 CONECT O82 1 S81 CONECT O83 2 S81 H83 CONECT O84 1 S81 CONECT S81 4 C63 O82 O83 O84 CONECT C55 3 C53 C56 O78 CONECT C53 3 C55 C59 N51 CONECT C59 3 C53 C58 S85 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 C68 CONECT C56 3 C55 C57 C65 CONECT C65 3 C56 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 N26 CONECT C68 3 C57 C67 S86 CONECT O78 2 C55 H78 CONECT O87 1 S86 CONECT O88 1 S86 CONECT O91 2 S86 H91 CONECT S86 4 C68 O87 O88 O91 CONECT O89 1 S85 CONECT O90 2 S85 H90 CONECT O92 1 S85 CONECT S85 4 C59 O89 O90 O92 CONECT N51 2 C53 N52 CONECT N52 2 C54 N51 CONECT C10 3 C11 C4 O29 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 S31 CONECT C14 3 C13 C4 H14 CONECT C4 3 C10 C14 N1 CONECT O29 2 C10 H29 CONECT O32 1 S31 CONECT O33 1 S31 CONECT O34 2 S31 H34 CONECT S31 4 C13 O32 O33 O34 CONECT C5 3 C3 C6 O28 CONECT C3 3 C5 C9 N2 CONECT C9 3 C3 C8 S35 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C18 CONECT C6 3 C5 C7 C15 CONECT C15 3 C6 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 3 C7 C17 S36 CONECT O28 2 C5 H28 CONECT O37 2 S36 H37 CONECT O38 1 S36 CONECT O41 1 S36 CONECT S36 4 C18 O37 O38 O41 CONECT O39 2 S35 H39 CONECT O40 1 S35 CONECT O42 1 S35 CONECT S35 4 C9 O39 O40 O42 CONECT N1 2 C4 N2 CONECT N2 2 C3 N1 CONECT N19 3 C17 C20 H19 CONECT N26 3 C67 C22 H26 CONECT C20 3 N19 N21 N25 CONECT N21 2 C20 C22 CONECT C22 3 N26 N21 N23 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C20 C24 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H79 1 O79 CONECT H83 1 O83 CONECT H58 1 C58 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H78 1 O78 CONECT H91 1 O91 CONECT H90 1 O90 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H29 1 O29 CONECT H34 1 O34 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H19 1 N19 CONECT H26 1 N26 CONECT H24 1 C24 END HET RR6 97 HETSYN RR6 AZO-DYE RR6 HAPTEN HETNAM RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENY HETNAM 2 RR6 LAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAM HETNAM 3 RR6 INO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DIS HETNAM 4 RR6 ULFONIC ACID FORMUL RR6 C35 H25 N9 O22 S6 RESIDUE RR8 58 CONECT S1 4 N4 O17 O18 C29 CONECT C2 4 C3 C5 C9 H2 CONECT C3 4 C2 C7 C8 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O20 CONECT N6 3 C10 C11 C19 CONECT C7 3 C3 N14 O21 CONECT C8 4 C3 N4 H81C H82C CONECT C9 4 C2 N4 H91C H92C CONECT C10 3 N6 C22 O23 CONECT C11 3 N6 C13 C24 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C28 H14 CONECT C15 3 N12 C16 C25 CONECT C16 3 C13 C15 F30 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 N6 C26 H19 CONECT O20 1 C5 CONECT O21 1 C7 CONECT C22 3 C10 C27 H22 CONECT O23 1 C10 CONECT C24 3 C11 C25 H24 CONECT C25 3 C15 C24 H25 CONECT C26 3 C19 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N14 C34 C33 CONECT C29 4 S1 H291 H292 H293 CONECT F30 1 C16 CONECT C31 3 CL3 C36 C35 CONECT CL3 1 C31 CONECT C34 3 C28 C35 H34 CONECT C33 3 C28 C36 H33 CONECT C36 3 C31 C33 H36 CONECT C35 3 C31 C34 H35 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET RR8 58 HETNAM RR8 (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC HETNAM 2 RR8 ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO- HETNAM 3 RR8 2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL RR8 C24 H22 Cl1 F1 N4 O5 S1 RESIDUE RRA 9 CONECT N03 3 C37 HN03 HN0A CONECT C37 4 N03 C38 H37 H37A CONECT C38 2 C37 C39 CONECT C39 2 C38 H39 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 END HET RRA 9 HETNAM RRA prop-2-yn-1-amine FORMUL RRA C3 H5 N1 RESIDUE RRC 52 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL NAJ CONECT NAJ 3 CAM CAD HAJ CONECT CAD 4 NAJ CAE HAD1 HAD2 CONECT CAE 3 CAD CAG CAB CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAE CAC HAB CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAJ 1 NAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET RRC 52 HETNAM RRC R-ROSCOVITINE FORMUL RRC C19 H26 N6 O1 RESIDUE RRG 51 CONECT CAA 4 CAZ H1 H2 H3 CONECT CAZ 4 CAA CAB CAY H4 CONECT CAB 4 CAZ H5 H6 H7 CONECT CAY 3 CAZ CAM CAX CONECT CAM 3 CAY CAI H8 CONECT CAI 3 CAM CAH H9 CONECT CAH 3 CAI CAL H10 CONECT CAL 3 CAH CAX H11 CONECT CAX 3 CAY CAL CAW CONECT CAW 3 CAX CAQ CAP CONECT CAQ 3 CAW CAO H12 CONECT CAO 3 CAQ CAV H13 CONECT CAP 3 CAW CAN H14 CONECT CAN 3 CAP CAV H15 CONECT CAV 3 CAO CAN OAS CONECT OAS 2 CAV CBA CONECT CBA 4 OAS CAT CAR H16 CONECT CAT 3 CBA OAD OAC CONECT OAD 1 CAT CONECT OAC 2 CAT H17 CONECT CAR 4 CBA CAU H18 H19 CONECT CAU 3 CAR CAJ CAK CONECT CAJ 3 CAU CAF H20 CONECT CAF 3 CAJ CAE H21 CONECT CAE 3 CAF CAG H22 CONECT CAG 3 CAE CAK H23 CONECT CAK 3 CAU CAG H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAZ CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAM CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CAQ CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAN CONECT H16 1 CBA CONECT H17 1 OAC CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAJ CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAK END HET RRG 51 HETNAM RRG (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}pro HETNAM 2 RRG panoic acid FORMUL RRG C24 H24 O3 RESIDUE RRH 51 CONECT CAA 4 CAZ H1 H2 H3 CONECT CAZ 4 CAA CAB CAY H4 CONECT CAB 4 CAZ H5 H6 H7 CONECT CAY 3 CAZ CAM CAX CONECT CAM 3 CAY CAI H8 CONECT CAI 3 CAM CAH H9 CONECT CAH 3 CAI CAL H10 CONECT CAL 3 CAH CAX H11 CONECT CAX 3 CAY CAL CAW CONECT CAW 3 CAX CAQ CAP CONECT CAQ 3 CAW CAO H12 CONECT CAO 3 CAQ CAV H13 CONECT CAP 3 CAW CAN H14 CONECT CAN 3 CAP CAV H15 CONECT CAV 3 CAO CAN OAS CONECT OAS 2 CAV CBA CONECT CBA 4 OAS CAT CAR H16 CONECT CAT 3 CBA OAD OAC CONECT OAD 2 CAT H17 CONECT OAC 1 CAT CONECT CAR 4 CBA CAU H18 H19 CONECT CAU 3 CAR CAJ CAK CONECT CAJ 3 CAU CAF H20 CONECT CAF 3 CAJ CAE H21 CONECT CAE 3 CAF CAG H22 CONECT CAG 3 CAE CAK H23 CONECT CAK 3 CAU CAG H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAZ CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAM CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CAQ CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAN CONECT H16 1 CBA CONECT H17 1 OAD CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAJ CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAK END HET RRH 51 HETNAM RRH (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}pro HETNAM 2 RRH panoic acid FORMUL RRH C24 H24 O3 RESIDUE RRO 15 CONECT OAA 2 CAH H1 CONECT CAH 3 OAA OAD CAI CONECT OAD 1 CAH CONECT CAI 3 CAH CAJ NAF CONECT CAJ 3 CAI BR CAL CONECT BR 1 CAJ CONECT CAL 3 CAJ OAC NAG CONECT OAC 1 CAL CONECT NAG 3 CAL CAK H3 CONECT CAK 3 NAG OAB NAF CONECT OAB 1 CAK CONECT NAF 3 CAI CAK H2 CONECT H1 1 OAA CONECT H3 1 NAG CONECT H2 1 NAF END HET RRO 15 HETSYN RRO 5-bromoorotic acid HETNAM RRO 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 2 RRO ylic acid FORMUL RRO C5 H3 Br1 N2 O4 RESIDUE RRP 49 CONECT N29 2 C28 H29 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 H301 H302 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 C22 C21 CONECT C22 3 C24 C23 H22 CONECT C23 3 C22 C25 H23 CONECT C25 3 C27 C23 H25 CONECT C21 4 C24 N2 H211 H212 CONECT N2 3 C21 C8 C2 CONECT C8 3 N2 O1 C4 CONECT O1 1 C8 CONECT C4 4 C8 N1 H41 H42 CONECT N1 3 C4 C7 S4 CONECT C7 4 N1 C2 H71 H72 CONECT C2 4 N2 C7 H21 H22A CONECT S4 4 N1 O8 O9 C1 CONECT O8 1 S4 CONECT O9 1 S4 CONECT C1 3 S4 C3 S2 CONECT C3 3 C1 C6 H3 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 C11 H15 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 END HET RRP 49 HETNAM RRP 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER HETNAM 2 RRP AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RRP C20 H19 Cl1 N4 O3 S2 RESIDUE RRR 45 CONECT N10 3 C4 C11 H10 CONECT C4 3 N10 C5 C3 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C12 3 C5 C11 H12 CONECT C11 3 N10 C12 C13 CONECT C13 4 C11 N14 H131 H132 CONECT N14 3 C13 C17 C21 CONECT C17 3 N14 O44 C18 CONECT O44 1 C17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 S28 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 N14 C20 H211 H212 CONECT S28 4 N19 O37 O45 C29 CONECT O37 1 S28 CONECT O45 1 S28 CONECT C29 3 S28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C35 S32 CONECT C35 3 C31 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 CL36 S32 CONECT CL36 1 C33 CONECT S32 2 C31 C33 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H34 1 C34 END HET RRR 45 HETNAM RRR 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYR HETNAM 2 RRR ROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE FORMUL RRR C18 H17 Cl1 N4 O3 S2 RESIDUE RRS 69 CONECT C1 3 O2 N1 C2 CONECT O2 1 C1 CONECT N1 3 C1 O1 HN1 CONECT O1 2 N1 HO1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET RRS 69 HETNAM RRS N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6 HETNAM 2 RRS .1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCI HETNAM 3 RRS NAMIDE FORMUL RRS C25 H36 N4 O4 RESIDUE RRT 32 CONECT SG 2 CB2 HSG CONECT CB2 4 SG CA1 HB21 HB22 CONECT CA1 4 CB2 CB1 N HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 3 O1 N CA2 CONECT O1 1 C1 CONECT N 3 CA1 C1 H CONECT CA2 4 C1 C2 HA21 HA22 CONECT C2 3 CA2 O2 O3 CONECT O2 2 C2 HO2 CONECT O3 1 C2 CONECT HSG 1 SG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HO2 1 O2 END HET RRT 32 HETSYN RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC HETSYN 2 RRT ACID HETNAM RRT (R)-RETRO-THIORPHAN FORMUL RRT C12 H15 N1 O3 S1 RESIDUE RS1 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT O11 2 C5 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S22 4 C15 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 H251 H252 CONECT C26 4 C25 C29 C33 C40 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C26 C32 H331 H332 CONECT C40 3 C26 N41 O42 CONECT N41 3 C40 O43 HN CONECT O42 1 C40 CONECT O43 2 N41 HO CONECT CL2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN 1 N41 CONECT HO 1 O43 END HET RS1 48 HETNAM RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYD HETNAM 2 RS1 RO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL RS1 C19 H20 Cl1 N1 O6 S1 RESIDUE RS2 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 C13 CONECT C13 3 O12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S23 4 C16 C24 O25 O26 CONECT C24 4 S23 C27 C36 C40 CONECT O25 1 S23 CONECT O26 1 S23 CONECT C27 4 C24 C28 H271 H272 CONECT C28 3 C27 O31 N32 CONECT O31 1 C28 CONECT N32 3 C28 O33 HNW CONECT O33 2 N32 HOX CONECT C36 4 C24 C37 H361 H362 CONECT C37 4 C36 O38 H371 H372 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 4 C24 C39 H401 H402 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HNW 1 N32 CONECT HOX 1 O33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 END HET RS2 48 HETNAM RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-P HETNAM 2 RS2 YRAN-4-YL]-ACETAMIDE FORMUL RS2 C19 H21 N1 O6 S1 RESIDUE RS3 52 CONECT O4 1 C4 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C4A 3 C4 C10 N5 CONECT C10 3 C4A N1 N10 CONECT N1 2 C2 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H17M H27M H37M CONECT C8 3 C7 N8 C9 CONECT N8 3 C8 C19 C20 CONECT C19 4 N8 H119 H219 H319 CONECT C20 4 N8 H120 H220 H320 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H11' H21' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H17M 1 C7M CONECT H27M 1 C7M CONECT H37M 1 C7M CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H9 1 C9 CONECT H11' 1 C1' CONECT H21' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT HO5' 1 O5' END HET RS3 52 HETSYN RS3 Roseoflavin HETNAM RS3 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dih HETNAM 2 RS3 ydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol FORMUL RS3 C18 H23 N5 O6 RESIDUE RS7 39 CONECT C1 3 O19 O18 C2 CONECT O19 1 C1 CONECT O18 2 C1 HO18 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO18 1 O18 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET RS7 39 HETNAM RS7 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID FORMUL RS7 C17 H20 O2 RESIDUE RS8 47 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H16 H17 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H15 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H14 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H13 CONECT C8 4 N6 C9 H11 H12 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H10 CONECT C10 4 N7 C18 C11 H2 CONECT C18 3 C10 O5 O4 CONECT O5 1 C18 CONECT C11 4 C10 C12 H3 H4 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H9 CONECT C17 3 C12 C16 H5 CONECT C14 3 C13 C15 H8 CONECT C16 3 C17 C15 H6 CONECT C15 3 C14 C16 H7 CONECT O4 2 C18 H1 CONECT H16 1 N1 CONECT H17 1 N1 CONECT H15 1 N3 CONECT H14 1 C6 CONECT H13 1 N6 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H10 1 N7 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H9 1 C13 CONECT H5 1 C17 CONECT H8 1 C14 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H1 1 O4 END HET RS8 47 HETNAM RS8 N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]gly HETNAM 2 RS8 cyl-L-phenylalanine FORMUL RS8 C18 H17 N7 O5 RESIDUE RSA 26 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RSA 26 HETNAM RSA N-PROPARGYL-1(S)-AMINOINDAN FORMUL RSA C12 H13 N1 RESIDUE RSD 150 CONECT O7 2 C7 C8 CONECT O1 2 C1 H1 CONECT O4 2 C4 H42 CONECT O5 2 C2 C5 CONECT O2 2 C2 C9 CONECT O12 2 C12 C14 CONECT O9 2 C12 C40 CONECT O52 1 N10 CONECT O53 1 N10 CONECT O16 2 C16 C32 CONECT O24 1 C24 CONECT O22 1 C22 CONECT O28 2 C28 H28 CONECT O23 2 C23 C32 CONECT O35 2 C35 C41 CONECT O36 2 C36 H36 CONECT O33 2 C33 H332 CONECT O50 2 C50 C51 CONECT O44 2 C44 H44 CONECT O47 2 C47 H472 CONECT O45 2 C45 C48 CONECT O31 2 C31 C45 CONECT N10 3 O52 O53 C10 CONECT N39 4 C39 C42 C43 H392 CONECT C1 4 O1 C3 C4 C7 CONECT C2 4 O5 O2 C7 H2 CONECT C3 4 C1 H31A H32A H33 CONECT C4 4 O4 C1 C5 H41 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 O7 C1 C2 H7 CONECT C8 4 O7 H81 H82 H83 CONECT C9 4 O2 C10 C14 H9 CONECT C10 4 N10 C9 C11 C13 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 O12 O9 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 O12 C9 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 O16 C18 C19 CONECT C17 3 C20 C21 H17 CONECT C18 3 C16 C21 C22 CONECT C19 4 C16 C20 C23 H119 CONECT C20 3 C17 C19 H20 CONECT C21 4 C17 C18 C24 H221 CONECT C22 3 O22 C18 C25 CONECT C23 4 O23 C19 C34 C40 CONECT C24 3 O24 C21 C27 CONECT C25 3 C22 C27 C28 CONECT C26 3 C29 C30 C37 CONECT C27 3 C24 C25 C30 CONECT C28 4 O28 C25 C29 H228 CONECT C29 3 C26 C28 C31 CONECT C30 4 C26 C27 H30 H301 CONECT C31 4 O31 C29 C35 H31 CONECT C32 4 O16 O23 C33 H32 CONECT C33 4 O33 C32 C39 H331 CONECT C34 4 C23 H341 H342 H343 CONECT C35 4 O35 C31 C36 H35 CONECT C36 4 O36 C35 C37 C38 CONECT C37 4 C26 C36 H371 H372 CONECT C38 4 C36 H381 H382 H383 CONECT C39 4 N39 C33 C40 H391 CONECT C40 4 O9 C23 C39 H40 CONECT C41 4 O35 H411 H412 H413 CONECT C42 4 N39 H421 H422 H423 CONECT C43 4 N39 H431 H432 H433 CONECT C44 4 O44 C46 C47 C50 CONECT C45 4 O45 O31 C50 H45 CONECT C46 4 C44 H461 H462 H463 CONECT C47 4 O47 C44 C48 H471 CONECT C48 4 O45 C47 C49 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 O50 C44 C45 H50 CONECT C51 4 O50 H511 H512 H513 CONECT H1 1 O1 CONECT H42 1 O4 CONECT H28 1 O28 CONECT H36 1 O36 CONECT H332 1 O33 CONECT H44 1 O44 CONECT H472 1 O47 CONECT H392 1 N39 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H119 1 C19 CONECT H20 1 C20 CONECT H221 1 C21 CONECT H228 1 C28 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET RSD 150 HETNAM RSD RESPINOMYCIN D FORMUL RSD C51 H75 N2 O22 1+ RESIDUE RSF 19 CONECT C5 4 C6 O1 H15 H25 CONECT C6 4 C5 C2 H16 H26 CONECT O1 2 C5 C1 CONECT C4 4 O2 C3 H14 H24 CONECT O2 2 C4 C1 CONECT C1 4 O1 O2 C2 H1 CONECT C2 4 C6 C1 C3 H2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 END HET RSF 19 HETNAM RSF (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol FORMUL RSF C6 H10 O3 RESIDUE RSG 19 CONECT C1 4 C2 O3 C4 H1 CONECT O1 2 C3 C4 CONECT C2 4 C1 C3 C6 H2 CONECT O2 2 C3 C5 CONECT C3 4 O1 C2 O2 H3 CONECT O3 2 C1 HO3 CONECT C4 4 C1 O1 H4 H4A CONECT C5 4 O2 C6 H5 H5A CONECT C6 4 C2 C5 H6 H6A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET RSG 19 HETNAM RSG (3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol FORMUL RSG C6 H10 O3 RESIDUE RSH 24 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 OT H2C1 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HT 1 OT END HET RSH 24 HETSYN RSH D-2-KETO-3-DEOXYGALACTONATE HETNAM RSH 3-DEOXY-D-LYXO-HEXONIC ACID FORMUL RSH C6 H12 O6 RESIDUE RSM 30 CONECT C2 4 C H2 H2A H2B CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C3 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 3 CG OD1 CE CONECT OD1 1 SD CONECT CE 4 SD HE HEA HEB CONECT C3 3 CA O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET RSM 30 HETNAM RSM (2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]but HETNAM 2 RSM anamide FORMUL RSM C8 H16 N2 O3 S1 RESIDUE RSO 17 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C4 C13 O14 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C12 C13 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET RSO 17 HETNAM RSO R-STYRENE OXIDE FORMUL RSO C8 H8 O1 RESIDUE RSP 35 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5'A 1 C5' CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET RSP 35 HETNAM RSP 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin HETNAM 2 RSP e-2(1H)-thione FORMUL RSP C9 H14 N3 O7 P1 S1 RESIDUE RSQ 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 3 C5 O30 H10 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O30 1 C10 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H10 1 C10 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5'A 1 C5' CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET RSQ 37 HETNAM RSQ 5-formylcytidine 5'-(dihydrogen phosphate) FORMUL RSQ C10 H14 N3 O9 P1 RESIDUE RSS 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET RSS 67 HETNAM RSS 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONA HETNAM 2 RSS DECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC A HETNAM 3 RSS CID FORMUL RSS C25 H35 N3 O4 RESIDUE RST 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET RST 23 HETNAM RST RISTOSAMINE FORMUL RST C6 H13 N1 O3 RESIDUE RSV 26 CONECT C4 3 C5 N12 C3 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C1 H6 CONECT C7 3 C8 C10 C1 CONECT C8 3 C7 C11 H8 CONECT C10 3 C7 S9 H10 CONECT N12 2 C4 C13 CONECT C13 3 N12 C14 N16 CONECT C15 3 C5 C14 H15 CONECT C14 3 C13 C15 H14 CONECT N16 3 C13 HN16 HN1A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C7 C2 CONECT C11 3 C8 S9 H11 CONECT S9 2 C10 C11 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11 1 C11 END HET RSV 26 HETNAM RSV 6-(thiophen-3-yl)quinolin-2-amine FORMUL RSV C13 H10 N2 S1 RESIDUE RSW 50 CONECT O 1 C11 CONECT CL 1 RU CONECT C1 3 N2 C9 C20 CONECT N2 3 RU C1 C3 CONECT O2 1 C13 CONECT C3 3 N2 C4 C8 CONECT O3 1 C28 CONECT C4 3 C3 C5 H4 CONECT O4 2 C28 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 O C10 N12 CONECT N12 3 C11 C13 HN12 CONECT C13 3 O2 N12 C14 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 3 RU C18 C20 CONECT C20 3 C1 C15 N19 CONECT C21 4 C17 H121 H221 H321 CONECT C22 4 RU C23 C27 C28 CONECT C23 4 RU C22 C24 H23 CONECT C24 4 RU C23 C25 H24 CONECT C25 4 RU C24 C26 H25 CONECT C26 4 RU C25 C27 H26 CONECT C27 4 RU C22 C26 H27 CONECT C28 3 O3 O4 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO4 1 O4 END HET RSW 50 HETNAM RSW [(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohe HETNAM 2 RSW xane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7 HETNAM 3 RSW -dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide- HETNAM 4 RSW kappa~2~N~1~,N~12~)ruthenium(1+) FORMUL RSW C25 H16 Cl1 N3 O4 Ru1 1+ RESIDUE RSX 34 CONECT O1 1 P1 CONECT P1 4 O1 O3 O2 C3 CONECT O3 2 P1 HO3 CONECT O2 2 P1 HO2 CONECT C3 4 P1 P2 C4 C2 CONECT P2 4 C3 O5 O4 O6 CONECT O5 2 P2 HO5 CONECT O4 1 P2 CONECT O6 2 P2 HO6 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 N1 H5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C5 C2 C9 H1 CONECT C9 4 C1 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 N1 H7 H7A CONECT N1 3 C5 C7 HN1 xxCONECT HO3 1 O3 xxCONECT HO2 1 O2 xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 END HET RSX 34 HETNAM RSX (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbi HETNAM 2 RSX s(phosphonic acid) FORMUL RSX C8 H17 N1 O6 P2 RESIDUE RSY 87 CONECT C39 3 C37 C40 N44 CONECT C43 3 C42 N44 H43 CONECT C42 3 C43 C41 H42 CONECT C37 3 C39 O38 N36 CONECT C41 3 C42 C40 H41 CONECT C40 3 C39 C41 H40 CONECT O38 1 C37 CONECT N44 2 C39 C43 CONECT N36 3 C37 C32 HN36 CONECT C32 4 N36 C33 C30 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C30 3 C32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C21 HN29 CONECT C21 4 N29 C22 C19 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C24 3 C23 C25 H24 CONECT C27 3 C28 C26 H27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C19 4 C21 O20 C18 H19 CONECT O20 2 C19 HO20 CONECT C18 4 C19 C16 H18 H18A CONECT C16 3 C18 O17 N15 CONECT O17 1 C16 CONECT C10 3 O11 C12 N09 CONECT N15 3 C16 C12 HN15 CONECT O11 1 C10 CONECT CL14 1 C13 CONECT C12 4 C10 N15 C13 H12 CONECT C13 4CL14 C12 H13 H13A CONECT N09 3 C10 C05 HN09 CONECT C05 4 N09 C06 C04 H05 CONECT C06 3 C05 O07 N08 CONECT O07 1 C06 CONECT C04 4 C05 C02 H04 H04A CONECT C02 4 C04 C01 C03 H02 CONECT C01 4 C02 H01 H01A H01B CONECT C03 4 C02 H03 H03A H03B CONECT N08 3 C06 HN08 HN0A CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT HN36 1 N36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HN29 1 N29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN15 1 N15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN09 1 N09 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H02 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT HN08 1 N08 CONECT HN0A 1 N08 END HET RSY 87 HETNAM RSY N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl- HETNAM 2 RSY 1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino HETNAM 3 RSY }-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1 HETNAM 4 RSY -oxobutan-2-yl]pyridine-2-carboxamide FORMUL RSY C31 H43 Cl1 N6 O6 RESIDUE RSZ 83 CONECT C10 3 C12 C09 N05 CONECT C06 3 C07 N05 H06 CONECT C07 3 C06 C08 H07 CONECT C12 3 C10 O40 N01 CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT O40 1 C12 CONECT N05 2 C10 C06 CONECT N01 3 C12 C15 HN01 CONECT C15 4 N01 C16 C17 H15 CONECT C16 3 C15 O41 N02 CONECT O41 1 C16 CONECT C17 4 C15 C18 C19 H17 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT N02 3 C16 C22 HN02 CONECT C22 4 N02 C24 C23 H22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 3 C24 C11 C21 CONECT C11 3 C25 C13 H11 CONECT C21 3 C25 C20 H21 CONECT C13 3 C11 C14 H13 CONECT C20 3 C21 C14 H20 CONECT C14 3 C13 C20 H14 CONECT C23 4 C22 O42 C26 H23 CONECT O42 2 C23 HO42 CONECT C26 4 C23 C28 H26 H26A CONECT C28 3 C26 O43 N04 CONECT O43 1 C28 CONECT N04 3 C28 C31 HN04 CONECT C31 4 N04 C32 C33 H31 CONECT C32 3 C31 O44 N03 CONECT O44 1 C32 CONECT C33 4 C31 C34 H33 H33A CONECT C34 3 C33 C27 C36 CONECT C27 3 C34 C29 H27 CONECT C36 3 C34 C35 H36 CONECT C29 3 C27 C30 H29 CONECT C35 3 C36 C30 H35 CONECT C30 3 C29 C35 H30 CONECT N03 3 C32 C37 HN03 CONECT C37 4 N03 C38 H37 H37A CONECT C38 2 C37 C39 CONECT C39 2 C38 H39 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT HN01 1 N01 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN02 1 N02 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H23 1 C23 CONECT HO42 1 O42 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN04 1 N04 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H27 1 C27 CONECT H36 1 C36 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H30 1 C30 CONECT HN03 1 N03 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 END HET RSZ 83 HETNAM RSZ N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-ph HETNAM 2 RSZ enyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenyl HETNAM 3 RSZ pentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2- HETNAM 4 RSZ carboxamide FORMUL RSZ C34 H39 N5 O5 RESIDUE RT 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET RT 37 HETNAM RT RIBOSYLTHYMINE-5'-MONOPHOSPHATE FORMUL RT C10 H15 N2 O9 P1 RESIDUE RT0 33 CONECT F35 1 C32 CONECT C32 3 F35 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 N26 C28 CONECT N26 2 C27 N25 CONECT N25 2 N26 N24 CONECT C28 3 C27 N24 H28 CONECT N24 3 N25 C28 C22 CONECT C22 4 N24 C21 C23 H22 CONECT C21 4 C22 N9 H211 H212 CONECT C23 4 C22 C8 H231 H232 CONECT C8 4 C23 C6 N9 H8 CONECT C6 3 C8 O7 OXT CONECT O7 1 C6 CONECT N9 3 C21 C8 H1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8 1 C8 CONECT H1 1 N9 CONECT OXT 2 C6 HXT CONECT HXT 1 OXT END HET RT0 33 HETNAM RT0 (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrol HETNAM 2 RT0 idine-2-carboxylic acid FORMUL RT0 C13 H13 F1 N4 O2 RESIDUE RT1 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 P1 N H8 CONECT P1 4 C8 O1 O2 C9 CONECT O1 2 P1 H10 CONECT O2 1 P1 CONECT N 3 C8 HN2 H2 CONECT C9 4 P1 CA H11 H12 CONECT CA 4 C9 C11 C H13 CONECT C11 4 CA H14 H15 H16 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H9 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN2 1 N xxCONECT H10 1 O1 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 CA CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET RT1 36 HETNAM RT1 (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph HETNAM 2 RT1 oryl]-2-methylpropanoic acid FORMUL RT1 C12 H18 N1 O4 P1 RESIDUE RT3 49 CONECT O30 1 S23 CONECT S23 4 O30 O26 N29 C19 CONECT O26 1 S23 CONECT N29 3 S23 H129 H229 CONECT C19 3 S23 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL22 C16 CONECT CL22 1 C21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 N15 CONECT N15 3 C16 C14 HN15 CONECT C14 3 N15 O29 C13 CONECT O29 1 C14 CONECT C13 4 C14 S12 H113 H213 CONECT S12 2 C13 C11 CONECT C11 3 S12 O28 N2 CONECT O28 1 C11 CONECT N2 3 C11 C1 C3 CONECT C1 4 N2 C6 H11 H21 CONECT C3 3 N2 C7 C4 CONECT C7 3 C3 C8 H7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C1 C5 H16 H26 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 C27 C8 CONECT C27 4 C9 H127 H227 H327 CONECT C8 3 C7 C9 H8 CONECT H129 1 N29 CONECT H229 1 N29 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN15 1 N15 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H7 1 C7 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H10 1 C10 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H8 1 C8 END HET RT3 49 HETSYN RT3 S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoeth HETSYN 2 RT3 yl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate HETNAM RT3 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6- HETNAM 2 RT3 methyl-3,4-dihydroquinoline-1(2H)-carbothioate FORMUL RT3 C19 H20 Cl1 N3 O4 S2 RESIDUE RT7 46 CONECT CL30 1 C4 CONECT C4 3CL30 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL29 C1 CONECT CL29 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 4 C6 C9 H110 H210 CONECT C9 4 C10 C8 H19 H29 CONECT C8 4 C9 N7 H18 H28 CONECT N7 3 C8 C1 C11 CONECT C1 3 C2 C6 N7 CONECT C11 3 N7 O22 S12 CONECT O22 1 C11 CONECT S12 2 C11 C13 CONECT C13 4 S12 C14 H113 H213 CONECT C14 3 C13 O23 N15 CONECT O23 1 C14 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 CL24 C18 CONECT CL24 1 C17 CONECT C18 3 C17 C19 H18A CONECT C19 3 C18 S25 C20 CONECT S25 4 C19 N28 O27 O26 CONECT N28 3 S25 H128 H228 CONECT O27 1 S25 CONECT O26 1 S25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H110 1 C10 CONECT H210 1 C10 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H113 1 C13 CONECT H213 1 C13 CONECT HN15 1 N15 CONECT H18A 1 C18 CONECT H128 1 N28 CONECT H228 1 N28 CONECT H20 1 C20 CONECT H21 1 C21 END HET RT7 46 HETSYN RT7 S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoeth HETSYN 2 RT7 yl) 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioat HETSYN 3 RT7 e HETNAM RT7 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6, HETNAM 2 RT7 8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate FORMUL RT7 C18 H16 Cl3 N3 O4 S2 RESIDUE RT8 58 CONECT O2 1 C6 CONECT C6 3 O2 N2 C7 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C4 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 HA CONECT C1 3 C5 C2 H1 CONECT C7 4 C6 N3 C16 H7 CONECT N3 3 C7 C8 HB CONECT C8 3 N3 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C15 C10 H9 CONECT C15 4 C9 C14 H151 H152 CONECT C14 4 C15 C12 H141 H142 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT C16 4 C7 C17 H161 H162 CONECT C17 3 C16 C20 C18 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N4 CONECT N4 3 C19 C18 HC CONECT C18 3 C17 N4 H18 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 C2 CONECT HB 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HC 1 N4 END HET RT8 58 HETNAM RT8 NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4 HETNAM 2 RT8 -YL-D-TRYPTOPHANAMIDE FORMUL RT8 C24 H28 N4 O2 RESIDUE RTA 73 CONECT N2 3 RU C7 C11 CONECT N3 3 RU C12 C16 CONECT N4 3 RU C17 C21 CONECT N5 3 RU C22 C23 CONECT N6 3 RU C27 C28 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 N2 C10 C21 H111 CONECT C12 4 N3 C13 C22 H112 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N3 C15 C27 H116 CONECT C17 4 N4 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N4 C11 C20 H221 CONECT C22 4 N5 C12 C26 H222 CONECT C23 4 N5 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C22 C25 H261 H262 CONECT C27 4 N6 C16 C31 H227 CONECT C28 4 N6 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C27 C30 H311 H312 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H116 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H227 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET RTA 73 HETNAM RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM HETNAM 2 RTA (II) FORMUL RTA C25 H42 N5 Ru1 2+ RESIDUE RTB 52 CONECT N2 3 RU C7 C11 CONECT N3 3 RU C12 C16 CONECT N4 3 RU C17 C21 CONECT N5 3 RU C22 C23 CONECT N6 3 RU C27 C28 CONECT C7 3 N2 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C33 CONECT C11 3 N2 C10 C21 CONECT C12 3 N3 C13 C22 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 N3 C15 C27 CONECT C17 3 N4 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C32 CONECT C21 3 N4 C11 C20 CONECT C22 3 N5 C12 C26 CONECT C23 3 N5 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 3 N6 C16 C31 CONECT C28 3 N6 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C27 C30 H311 CONECT C32 3 C20 C33 H321 CONECT C33 3 C10 C32 H331 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 END HET RTB 52 HETNAM RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIU HETNAM 2 RTB M (II) FORMUL RTB C27 H19 N5 Ru1 2+ RESIDUE RTC 7 CONECT RE 3 C1 C2 C3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 END HET RTC 7 HETNAM RTC RHENIUM (I) TRICARBONYL FORMUL RTC C3 O3 Re1 RESIDUE RTD 19 CONECT O1 1 C CONECT C 3 O1 O2 CA CONECT O2 2 C H1 CONECT CA 4 C S1 CB HA CONECT S1 2 CA H2 CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CD1 3 CG1 CE HD1 CONECT CE 3 CD1 CD2 HE CONECT CD2 3 CE CG2 HD2 CONECT CG2 3 CB CD2 HG2 CONECT H1 1 O2 CONECT HA 1 CA CONECT H2 1 S1 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HE 1 CE CONECT HD2 1 CD2 CONECT HG2 1 CG2 END HET RTD 19 HETSYN RTD alpha-mercaptophenylacetic acid, R-thiomandelic acid HETNAM RTD (2R)-phenyl(sulfanyl)ethanoic acid FORMUL RTD C8 H8 O2 S1 RESIDUE RTH 43 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 C3 CONECT C8 3 C9 N17 N7 CONECT C10 3 C5 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C20 4 C21 C22 C23 C19 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT C19 2 C20 C18 CONECT C18 2 C19 C12 CONECT C12 3 C13 C18 C11 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C1 CONECT C1 3 C4 C11 C2 CONECT C9 3 C8 C10 H9 CONECT N17 3 C8 HN17 HN1A CONECT N7 2 C6 C8 CONECT C3 3 C6 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H9 1 C9 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H3 1 C3 CONECT H2 1 C2 END HET RTH 43 HETNAM RTH 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine FORMUL RTH C21 H20 N2 RESIDUE RTL 51 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET RTL 51 HETNAM RTL RETINOL FORMUL RTL C20 H30 O1 RESIDUE RTM 48 CONECT N1 2 C6 C7 CONECT N3 3 C13 C14 C12 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 C3 CONECT C7 3 N1 C8 N2 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H10 H10A CONECT C13 4 N3 H13 H13A H13B CONECT C15 4 C16 C14 H15 H15A CONECT C17 4 C16 C18 H17 H17A CONECT C16 4 C15 C17 H16 H16A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C14 H19 H19A CONECT C14 4 N3 C15 C19 H14 CONECT C12 3 N3 O1 C11 CONECT O1 1 C12 CONECT C11 4 C10 C12 H11 H11A CONECT C9 3 C5 C8 H9 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT N2 3 C7 HN2 HN2A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET RTM 48 HETNAM RTM 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanami HETNAM 2 RTM de FORMUL RTM C19 H25 N3 O1 RESIDUE RTN 58 CONECT C4 3 C5 N7 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H6 CONECT C8 3 C9 N7 N28 CONECT C10 3 C5 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 4 C16 H17 H17A H17B CONECT C20 3 N21 O29 C19 CONECT C22 4 C23 C27 N21 H22 CONECT C24 4 C23 C25 H24 H24A CONECT C26 4 C25 C27 H26 H26A CONECT C23 4 C22 C24 H23 H23A CONECT C25 4 C24 C26 H25 H25A CONECT C27 4 C22 C26 H27 H27A CONECT N21 3 C20 C22 HN21 CONECT O29 1 C20 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C9 H18 H18A CONECT C9 3 C8 C10 C18 CONECT N7 2 C4 C8 CONECT N28 3 C8 HN28 HN2A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C11 CONECT C11 3 C1 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C11 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN21 1 N21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H14 1 C14 END HET RTN 58 HETNAM RTN 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexy HETNAM 2 RTN lpropanamide FORMUL RTN C25 H29 N3 O1 RESIDUE RTP 44 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' N2 C5 CONECT N2 2 N1 C3 CONECT N3 3 C6 HN31 HN32 CONECT C6 3 N3 O3 C3 CONECT O3 1 C6 CONECT C3 3 N2 C6 N4 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET RTP 44 HETNAM RTP RIBAVIRIN TRIPHOSPHATE FORMUL RTP C8 H15 N4 O14 P3 RESIDUE RTR 49 CONECT N29 2 C28 H29 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 H301 H302 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 C22 H24 CONECT C22 3 C24 C23 C21 CONECT C23 3 C22 C25 H23 CONECT C25 3 C27 C23 H25 CONECT C21 4 C22 N19 H211 H212 CONECT N19 3 C21 C16 C17 CONECT C16 3 N19 O20 C12 CONECT O20 1 C16 CONECT C12 4 C16 N7 H121 H122 CONECT N7 3 C12 C13 S4 CONECT C13 4 N7 C17 H131 H132 CONECT C17 4 N19 C13 H171 H172 CONECT S4 4 N7 O8 O9 C1 CONECT O8 1 S4 CONECT O9 1 S4 CONECT C1 3 S4 C3 S2 CONECT C3 3 C1 C6 H3 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 C11 H15 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 END HET RTR 49 HETNAM RTR 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER HETNAM 2 RTR AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RTR C20 H19 Cl1 N4 O3 S2 RESIDUE RTY 40 CONECT C 4 O C6 CA H CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT C1 4 C4 OH H1 H1A CONECT O1 1 C2 CONECT C2 3 O1 C3 O2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C1 C3 H4 H4A CONECT C6 4 C BR1 H6 H6A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 C1 CZ CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C1 CONECT O2 2 C2 H20 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT BR1 1 C6 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H20 1 O2 END HET RTY 40 HETNAM RTY 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}bu HETNAM 2 RTY tanoic acid FORMUL RTY C14 H20 Br1 N1 O4 RESIDUE RTZ 51 CONECT CAA 4 NAV HAA HAAA HAAB CONECT CAB 4 SAX HAB HABA HABB CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAM HAF HAFA CONECT CAG 4 CAE CAP HAG HAGA CONECT CAH 3 CAC CAR HAH CONECT CAI 3 CAD CAT HAI CONECT CAJ 3 CAK CAQ HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 4 CAN CAP HAL HALA CONECT CAM 4 CAF NAV HAM HAMA CONECT CAN 4 CAL NAW HAN HANA CONECT CAO 3 CAQ CAS HAO CONECT CAP 4 CAG CAL NAV HAP CONECT CAQ 3 CAJ CAO SAX CONECT CAR 3 CAH CAT NAW CONECT CAS 3 CAO CAU NAW CONECT CAT 3 CAI CAR SAY CONECT CAU 3 CAK CAS SAY CONECT NAV 3 CAA CAM CAP CONECT NAW 3 CAN CAR CAS CONECT SAX 2 CAB CAQ CONECT SAY 2 CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP END HET RTZ 51 HETNAM RTZ 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulf HETNAM 2 RTZ anyl)-10H-phenothiazine FORMUL RTZ C21 H26 N2 S2 RESIDUE RU 1 END HET RU 1 HETNAM RU RUTHENIUM ION FORMUL RU Ru1 3+ RESIDUE RU5 40 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 HN1 HN1A CONECT O1 2 C12 C15 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C5 HN3 CONECT C4 3 C3 N3 C6 CONECT N4 2 C5 C6 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT CLA 1 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CLA C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT OAB 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET RU5 40 HETNAM RU5 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOX HETNAM 2 RU5 AMIDE FORMUL RU5 C20 H14 Cl1 N3 O2 RESIDUE RU6 150 CONECT O9 2 C22 C26 CONECT O7 2 C5 C22 CONECT O8 2 C23 HO8 CONECT O2 2 C1 C13 CONECT O1 1 C1 CONECT O12 1 C39 CONECT O13 2 C39 C12 CONECT O10 2 C6 C38 CONECT O11 1 C9 CONECT O3 2 C3 C14 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT O4 2 C14 C18 CONECT N1 3 C24 C28 C29 CONECT N2 3 C11 C39 C40 CONECT N3 3 C43 C44 C51 CONECT N4 2 C44 C45 CONECT N5 2 C49 C50 CONECT C1 3 O2 O1 C2 CONECT C2 4 C1 C30 C3 H2 CONECT C30 4 C2 H301 H302 H303 CONECT C4 4 C31 C5 C3 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 O7 C4 C6 H5 CONECT C22 4 O9 O7 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 N1 H281 H282 H283 CONECT C29 4 N1 H291 H292 H293 CONECT C6 4 O10 C5 C32 C7 CONECT C32 4 C6 H321 H322 H323 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C33 C9 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C9 3 O11 C8 C10 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 N2 C10 C12 H11 CONECT C39 3 O12 O13 N2 CONECT C13 4 O2 C12 C36 H13 CONECT C12 4 O13 C11 C13 C35 CONECT C35 4 C12 H351 H352 H353 CONECT C38 4 O10 H381 H382 H383 CONECT C40 4 N2 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N3 C42 H431 H432 CONECT C44 3 N3 N4 H44 CONECT C45 3 N4 C46 C51 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 N5 C48 H49 CONECT C50 3 N5 C46 H50 CONECT C51 3 N3 C45 H51 CONECT C34 4 C10 H341 H342 H343 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C3 4 O3 C2 C4 H3 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O5 C15 C19 C17 CONECT C20 4 O5 H201 H202 H203 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C21 4 C18 H211 H212 H213 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET RU6 150 HETSYN RU6 (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-D HETSYN 2 RU6 IMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL- HETSYN 3 RU6 9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN- HETSYN 4 RU6 2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PY HETSYN 5 RU6 RIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCL HETSYN 6 RU6 O[12.3.0]HEPTADECANE-3,11,16-TRIONE HETNAM RU6 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHO HETNAM 2 RU6 XY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYR HETNAM 3 RU6 IDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3 HETNAM 4 RU6 -(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADEC HETNAM 5 RU6 AHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2, HETNAM 6 RU6 6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANO HETNAM 7 RU6 SIDE FORMUL RU6 C51 H81 N5 O13 RESIDUE RU7 27 CONECT C10 4 C8 H101 H102 H103 CONECT C8 4 C10 C9 C4 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 C8 C5 C3 RU1 CONECT C5 4 C4 C6 RU1 H5 CONECT C6 4 C5 C1 RU1 H6 CONECT C3 4 C4 C2 RU1 H3 CONECT C2 4 C3 C1 RU1 H2 CONECT C1 4 C6 C2 C7 RU1 CONECT C7 4 C1 H71 H72 H73 CONECT CL1 1 RU1 CONECT CL2 1 RU1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET RU7 27 HETNAM RU7 PARA-CYMENE RUTHENIUM CHLORIDE FORMUL RU7 C10 H14 Cl2 Ru1 RESIDUE RU8 70 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 C11 CONECT C03 3 C02 C05 H03 CONECT C05 3 C03 C21 N46 CONECT C06 3 C01 C08 H06 CONECT C08 3 C06 N10 H08 CONECT N10 3 C08 C11 RU1 CONECT C11 3 C02 N10 C14 CONECT N13 3 RU1 C14 C15 CONECT C14 3 C11 N13 C21 CONECT C15 3 N13 C17 H15 CONECT C17 3 C15 C19 H17 CONECT C19 3 C17 C21 H19 CONECT C21 3 C05 C14 C19 CONECT N22 3 RU1 C23 C27 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N22 C26 C28 CONECT C28 3 C27 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 H32 CONECT N33 3 RU1 C28 C32 CONECT N34 3 RU1 C35 C39 CONECT C35 3 N34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 N34 C38 C40 CONECT C40 3 C39 N41 C42 CONECT N41 3 RU1 C40 C45 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 N41 C44 H45 CONECT N46 3 C05 C47 HN46 CONECT C47 3 N46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 I1 H49 H49A CONECT H01 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT HN46 1 N46 CONECT I1 1 C49 CONECT H49 1 C49 CONECT H49A 1 C49 END HET RU8 70 HETNAM RU8 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10- HETNAM 2 RU8 phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]rutheni HETNAM 3 RU8 um(2+) FORMUL RU8 C34 H26 I1 N7 O1 Ru1 2+ RESIDUE RU9 41 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 H11N H12N CONECT O1 2 C12 C15 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C5 HA CONECT C4 3 C3 N3 C6 CONECT N4 2 C5 C6 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 OAC CONECT C20 3 C15 C19 H20 CONECT OAB 1 C1 CONECT OAC 2 C19 HAC CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HA 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HAC 1 OAC END HET RU9 41 HETNAM RU9 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-C HETNAM 2 RU9 ARBOXAMIDE FORMUL RU9 C20 H15 N3 O3 RESIDUE RUA 95 CONECT C38 4 C17 H381 H382 H383 CONECT C17 3 C38 C18 C16 CONECT C18 4 C17 C19 H18 H181 CONECT C19 4 C18 N14 C20 H119 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 N14 H15 H151 CONECT N14 3 C19 C15 RU CONECT N25 3 RU C24 C20 CONECT C24 4 N25 C23 H24 H241 CONECT C23 4 C24 C22 H23 H231 CONECT C20 4 C19 N25 C21 H220 CONECT C21 4 C20 C22 H21 H211 CONECT C22 4 C23 C21 C39 H222 CONECT C39 4 C22 H391 H392 H393 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H3 H31 CONECT C4 4 C3 C5 H4 H41 CONECT C5 4 C4 C6 H5 H51 CONECT C7 4 N2 C6 C8 H77 CONECT C6 4 C5 C7 H6 H61 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H9 H91 CONECT C10 4 C9 C11 H10 H101 CONECT C11 4 C10 C12 H11 H111 CONECT C12 4 C11 N13 H12 H121 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H27 H271 CONECT C28 4 C27 C29 H28 H281 CONECT C29 4 C28 C30 H29 H291 CONECT C31 4 N26 C30 C32 H331 CONECT C30 4 C29 C31 H30 H301 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H341 CONECT C35 4 C34 C36 H35 H351 CONECT C36 4 C35 N37 H36 H361 CONECT N37 3 RU C32 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H18 1 C18 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H151 1 C15 CONECT H24 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H231 1 C23 CONECT H220 1 C20 CONECT H21 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H51 1 C5 CONECT H77 1 C7 CONECT H6 1 C6 CONECT H61 1 C6 CONECT H88 1 C8 CONECT H9 1 C9 CONECT H91 1 C9 CONECT H10 1 C10 CONECT H101 1 C10 CONECT H11 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H121 1 C12 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H29 1 C29 CONECT H291 1 C29 CONECT H331 1 C31 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H332 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H341 1 C34 CONECT H35 1 C35 CONECT H351 1 C35 CONECT H36 1 C36 CONECT H361 1 C36 END HET RUA 95 HETNAM RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE) FORMUL RUA C32 H56 N6 Ru1 RESIDUE RUB 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET RUB 30 HETNAM RUB RIBULOSE-1,5-DIPHOSPHATE FORMUL RUB C5 H12 O11 P2 RESIDUE RUC 13 CONECT C29 4RU11 C30 C28 H29 CONECT C30 4RU11 C29 C31 H30 CONECT C31 4RU11 C30 C26 H31 CONECT C26 4RU11 C31 C27 H26 CONECT C27 4RU11 C26 C28 H27 CONECT C28 4RU11 C29 C27 H28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET RUC 13 HETNAM RUC (eta6-benzene)ruthenium FORMUL RUC C6 H6 Ru1 RESIDUE RUF 48 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C26 CONECT C3 3 N2 N4 C21 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N12 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 N6 C10 H11 H11A CONECT N12 3 C5 C13 C21 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 CL20 CONECT CL20 1 C19 CONECT C21 3 C3 N12 C22 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N2 N24 O27 CONECT O27 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET RUF 48 HETNAM RUF 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-di HETNAM 2 RUF hydro-1H-purine-2,6-dione FORMUL RUF C18 H21 Cl1 N6 O2 RESIDUE RUG 33 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 N1 H1 CONECT N1 3 C1 C7 N2 CONECT C7 3 N1 C8 H7 CONECT N2 2 N1 N3 CONECT N3 2 N2 C8 CONECT C8 3 C7 N3 C9 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 END HET RUG 33 HETNAM RUG 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-tria HETNAM 2 RUG zole FORMUL RUG C9 H15 N3 O6 RESIDUE RUL 124 CONECT N15 3 RU3 C65 C69 CONECT C65 3 N15 C66 H45 CONECT C66 3 C65 C67 H46 CONECT C67 3 C66 C68 H47 CONECT C68 3 C67 C69 C70 CONECT C69 3 N15 C68 C75 CONECT C70 3 C68 N16 C76 CONECT N16 2 C70 C102 CONECT N17 3 RU3 C71 C75 CONECT C71 3 N17 C72 H48 CONECT C72 3 C71 C73 H49 CONECT C73 3 C72 C74 H50 CONECT C74 3 C73 C75 C76 CONECT C75 3 C69 N17 C74 CONECT C76 3 C70 C74 N18 CONECT N18 2 C76 C108 CONECT N19 3 RU3 C77 C81 CONECT C77 3 N19 C78 H51 CONECT C78 3 C77 C79 H52 CONECT C79 3 C78 C80 H53 CONECT C80 3 C79 C81 H54 CONECT C81 3 N19 C80 C86 CONECT N20 3 RU3 C82 C86 CONECT C82 3 N20 C83 H55 CONECT C83 3 C82 C84 H56 CONECT C84 3 C83 C85 H57 CONECT C85 3 C84 C86 H58 CONECT C86 3 C81 N20 C85 CONECT N21 3 RU3 C87 C91 CONECT C87 3 N21 C88 H59 CONECT C88 3 C87 C89 H60 CONECT C89 3 C88 C90 H61 CONECT C90 3 C89 C91 H62 CONECT C91 3 N21 C90 C96 CONECT N22 3 RU3 C92 C96 CONECT C92 3 N22 C93 H63 CONECT C93 3 C92 C94 H64 CONECT C94 3 C93 C95 H65 CONECT C95 3 C94 C96 H66 CONECT C96 3 C91 N22 C95 CONECT N23 3 RU4 C97 C101 CONECT C97 3 N23 C98 H67 CONECT C98 3 C97 C99 H68 CONECT C99 3 C98 C100 H69 CONECT C100 3 C99 C101 C102 CONECT C101 3 N23 C100 C107 CONECT C102 3 N16 C100 C108 CONECT N24 3 RU4 C103 C107 CONECT C103 3 N24 C104 H70 CONECT C104 3C103 C105 H71 CONECT C105 3C104 C106 H72 CONECT C106 3C105 C107 C108 CONECT C107 3C101 N24 C106 CONECT C108 3 N18 C102 C106 CONECT N25 3 RU4 C109 C113 CONECT C109 3 N25 C110 H73 CONECT C110 3C109 C111 H74 CONECT C111 3C110 C112 H75 CONECT C112 3C111 C113 H76 CONECT C113 3 N25 C112 C118 CONECT N26 3 RU4 C114 C118 CONECT C114 3 N26 C115 H77 CONECT C115 3C114 C116 H78 CONECT C116 3C115 C117 H79 CONECT C117 3C116 C118 H80 CONECT C118 3C113 N26 C117 CONECT N27 3 RU4 C119 C123 CONECT C119 3 N27 C120 H81 CONECT C120 3C119 C121 H82 CONECT C121 3C120 C122 H83 CONECT C122 3C121 C123 H84 CONECT C123 3 N27 C122 C128 CONECT N28 3 RU4 C124 C128 CONECT C124 3 N28 C125 H85 CONECT C125 3C124 C126 H86 CONECT C126 3C125 C127 H87 CONECT C127 3C126 C128 H88 CONECT C128 3C123 N28 C127 CONECT H45 1 C65 CONECT H46 1 C66 CONECT H47 1 C67 CONECT H48 1 C71 CONECT H49 1 C72 CONECT H50 1 C73 CONECT H51 1 C77 CONECT H52 1 C78 CONECT H53 1 C79 CONECT H54 1 C80 CONECT H55 1 C82 CONECT H56 1 C83 CONECT H57 1 C84 CONECT H58 1 C85 CONECT H59 1 C87 CONECT H60 1 C88 CONECT H61 1 C89 CONECT H62 1 C90 CONECT H63 1 C92 CONECT H64 1 C93 CONECT H65 1 C94 CONECT H66 1 C95 CONECT H67 1 C97 CONECT H68 1 C98 CONECT H69 1 C99 CONECT H70 1C103 CONECT H71 1C104 CONECT H72 1C105 CONECT H73 1C109 CONECT H74 1C110 CONECT H75 1C111 CONECT H76 1C112 CONECT H77 1C114 CONECT H78 1C115 CONECT H79 1C116 CONECT H80 1C117 CONECT H81 1C119 CONECT H82 1C120 CONECT H83 1C121 CONECT H84 1C122 CONECT H85 1C124 CONECT H86 1C125 CONECT H87 1C126 CONECT H88 1C127 END HET RUL 124 HETNAM RUL tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy HETNAM 2 RUL rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap HETNAM 3 RUL pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) FORMUL RUL C64 H44 N14 Ru2 4+ RESIDUE RUM 42 CONECT N17 1 C16 CONECT C16 2 N17 C15 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C9 CONECT C9 4 C10 N2 H9 H9A CONECT N2 3 C9 C3 C1 CONECT C3 3 N2 N4 N18 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 BR7 C1 CONECT BR7 1 C6 CONECT C1 3 N2 C6 O8 CONECT O8 1 C1 CONECT N18 3 C3 C23 C19 CONECT C23 4 N18 C22 H23 H23A CONECT C22 4 C23 N24 C21 H22 CONECT N24 3 C22 HN24 HN2A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 N18 C20 H19 H19A CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 END HET RUM 42 HETNAM RUM 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimid HETNAM 2 RUM in-1(6H)-yl}methyl)benzonitrile FORMUL RUM C17 H18 Br1 N5 O1 RESIDUE RUN 93 CONECT C1' 3 O1' C2D C5' CONECT O1' 1 C1' CONECT C2D 4 C1' C3' C4D H2' CONECT C3' 4 C2D H3'1 H3'2 H3'3 CONECT C4D 4 C2D H4'1 H4'2 H4'3 CONECT N1' 3 C2' C5' HN1 CONECT C2' 3 N1' N3' C1 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' H4' CONECT C5' 3 C1' N1' C4' CONECT C1 4 C2' C2 CA H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 CB H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 N8 C10 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 OC CONECT O9 1 C9 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT CA 4 C1 C1A HA1 HA2 CONECT C1A 3 CA C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT CB 4 C4 C1B HB1 HB2 CONECT C1B 3 CB C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT OC 2 C9 CC CONECT CC 4 OC C1C HC1 HC2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C C5C H4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT H2' 1 C2D CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4D CONECT H4'2 1 C4D CONECT H4'3 1 C4D CONECT HN1 1 N1' CONECT H4' 1 C4' CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HC1 1 CC CONECT HC2 1 CC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET RUN 93 HETSYN RUN SB206343 HETNAM RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL HETNAM 2 RUN ]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOL HETNAM 3 RUN E FORMUL RUN C38 H46 N4 O5 RESIDUE RUO 4 CONECT O1 3 RU1 RU2 RU3 CONECT RU1 1 O1 CONECT RU2 1 O1 CONECT RU3 1 O1 END HET RUO 4 HETNAM RUO oxo-centered triruthenium cluster FORMUL RUO O1 Ru3 RESIDUE RUP 73 CONECT C1 4 C6 C5 C2 H1 CONECT C6 4 C1 C9 H61 H62 CONECT C9 4 C6 N10 C8 C11 CONECT N10 3 C9 C12 H10 CONECT C12 3 N10 O17 N13 CONECT O17 1 C12 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C26 C15 H14 CONECT C26 3 C14 O31 N27 CONECT O31 1 C26 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C36 C32 CONECT C36 3 C30 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C30 C33 H32 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C22 C18 CONECT C22 3 C16 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N25 N24 CONECT N25 3 C23 H251 H252 CONECT N24 2 C23 H24 CONECT C18 3 C16 C19 H18 CONECT C8 4 C9 C7 H81 H82 CONECT C11 4 C9 C4 H111 H112 CONECT C4 4 C11 C5 C3 H4 CONECT C5 4 C1 C4 H51 H52 CONECT C3 4 C4 C7 H31 H32A CONECT C2 4 C1 C7 H21A H22A CONECT C7 4 C8 C3 C2 H7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H24 1 N24 CONECT H18 1 C18 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 END HET RUP 73 HETNAM RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHEN HETNAM 2 RUP YL)-N-PHENETHYL-PROPIONAMIDE FORMUL RUP C29 H37 N5 O2 RESIDUE RUR 79 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H31 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CAB 4 C3B CBB HAB H33 CONECT CBB 4 CAB HBB HBBA H34 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC HMCA HMCB CONECT CAC 4 C3C CBC HAC H35 CONECT CBC 4 CAC HBC HBCA H36 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD HMDA HMDB CONECT CAD 4 C3D CBD HAD HADA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H32 CONECT RU 4 NA NB NC ND CONECT NA 3 C1A C4A RU CONECT NB 3 C1B C4B RU CONECT NC 3 C1C C4C RU CONECT ND 3 C1D C4D RU CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT H31 1 O2A CONECT H32 1 O2D CONECT H33 1 CAB CONECT H34 1 CBB CONECT H35 1 CAC CONECT H36 1 CBC END HET RUR 79 HETSYN RUR MESOPORPHYRIN IX CONTAINING RU HETNAM RUR [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18 HETNAM 2 RUR -diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)] HETNAM 3 RUR ruthenium FORMUL RUR C34 H36 N4 O4 Ru1 RESIDUE RUS 34 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 SE2 N3 CONECT SE2 2 C2 HSE2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HSE2 1 SE2 END HET RUS 34 HETNAM RUS 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimid HETNAM 2 RUS in-4(1H)-one FORMUL RUS C9 H13 N2 O8 P1 Se1 RESIDUE RUT 73 CONECT O1 2 C1 C8 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C16 CONECT C3 3 C2 O3 C9 CONECT O3 1 C3 CONECT C4 3 O4 C5 C9 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O5 C7 CONECT O5 2 C6 HO5 CONECT C7 3 C6 C8 H7 CONECT C8 3 O1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O6 C13 CONECT O6 2 C12 HO6 CONECT C13 3 C12 O7 C14 CONECT O7 2 C13 HO7 CONECT C14 3 C13 C15 H2 CONECT C15 3 C10 C14 H1 CONECT C16 4 O2 C17 O11 H16 CONECT C17 4 C16 O8 C18 H17 CONECT O8 2 C17 HO8 CONECT C18 4 C17 O9 C19 H18 CONECT O9 2 C18 HO9 CONECT C19 4 C18 O10 C20 H19 CONECT O10 2 C19 H10 CONECT C20 4 C19 C21 O11 H20 CONECT C21 4 C20 O12 H211 H212 CONECT O11 2 C16 C20 CONECT C22 4 O12 C23 O16 H22 CONECT O12 2 C21 C22 CONECT C23 4 C22 O13 C24 H23 CONECT O13 2 C23 H13 CONECT C24 4 C23 O14 C25 H24 CONECT O14 2 C24 H14 CONECT C25 4 C24 O15 C26 H25 CONECT O15 2 C25 H15 CONECT C26 4 C25 C27 O16 H26 CONECT C27 4 C26 H271 H272 H273 CONECT O16 2 C22 C26 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H2 1 C14 CONECT H1 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO8 1 O8 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H13 1 O13 CONECT H24 1 C24 CONECT H14 1 O14 CONECT H25 1 C25 CONECT H15 1 O15 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RUT 73 HETSYN RUT 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN- HETSYN 2 RUT 3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOP HETSYN 3 RUT YRANOSIDE HETNAM RUT RUTIN FORMUL RUT C27 H30 O16 RESIDUE RVA 34 CONECT C 3 C1 OA OB CONECT C' 3 C7 OA' OB' CONECT C1 3 C C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C' O3 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT OA 2 C HOA CONECT OB 1 C CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT OA' 2 C' HOA' CONECT OB' 1 C' CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HOA 1 OA CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HOA' 1 OA' END HET RVA 34 HETNAM RVA 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic HETNAM 2 RVA acid FORMUL RVA C16 H12 O6 RESIDUE RVB 33 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT OA' 1 C' CONECT OA 2 C HOA CONECT OB' 2 C' HOB' CONECT OB 1 C CONECT O2 2 C2 HO2 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C1 H6 CONECT O3 2 C7 C3 CONECT C' 3 OA' OB' C7 CONECT C 3 OA OB C1 CONECT C7 3 C8 O3 C' CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 O3 C2 CONECT C1 3 C6 C C2 CONECT C9 4 C10 C11 C8 H9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HOA 1 OA CONECT HOB' 1 OB' CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 END HET RVB 33 HETNAM RVB 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxy HETNAM 2 RVB benzoic acid FORMUL RVB C13 H14 O6 RESIDUE RVC 31 CONECT OB' 1 C' CONECT OB 2 C HOB CONECT OA' 2 C' HOA' CONECT OA 1 C CONECT O2 2 C2 HO2 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C1 H6 CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C9 H11 H11A CONECT O3 2 C7 C3 CONECT C' 3 OB' OA' C7 CONECT C 3 OB OA C1 CONECT C7 3 C8 O3 C' CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 O3 C2 CONECT C1 3 C6 C C2 CONECT C9 4 C8 C10 C11 H9 CONECT HOB 1 OB CONECT HOA' 1 OA' CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 END HET RVC 31 HETNAM RVC 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybe HETNAM 2 RVC nzoic acid FORMUL RVC C13 H12 O6 RESIDUE RVD 30 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAM CONECT OAC 2 CAN HOAC CONECT OAD 2 CAM HOAD CONECT OAE 1 CAN CONECT OAF 2 CAP HOAF CONECT CAG 3 CAK CAO HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAQ HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 4 CAA CAG HAK HAKA CONECT OAL 2 CAO CAQ CONECT CAM 3 OAB OAD CAO CONECT CAN 3 OAC OAE CAR CONECT CAO 3 CAG OAL CAM CONECT CAP 3 OAF CAQ CAR CONECT CAQ 3 CAI OAL CAP CONECT CAR 3 CAJ CAN CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET RVD 30 HETNAM RVD 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic a HETNAM 2 RVD cid FORMUL RVD C12 H12 O6 RESIDUE RVE 24 CONECT C8 3 C7 H8 H8A CONECT OA' 2 C' HOA' CONECT OB 1 C CONECT OB' 1 C' CONECT OA 2 C HOA CONECT O2 2 C2 HO2 CONECT C5 3 C4 C6 HAG CONECT C4 3 C5 C3 HAH CONECT C6 3 C5 C1 HAI CONECT O3 2 C7 C3 CONECT C' 3 OA' OB' C7 CONECT C 3 OB OA C1 CONECT C7 3 C8 O3 C' CONECT C3 3 C4 O3 C2 CONECT C2 3 O2 C3 C1 CONECT C1 3 C6 C C2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HOA' 1 OA' CONECT HOA 1 OA CONECT HO2 1 O2 CONECT HAG 1 C5 CONECT HAH 1 C4 CONECT HAI 1 C6 END HET RVE 24 HETNAM RVE 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid FORMUL RVE C10 H8 O6 RESIDUE RVI 70 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C10 3 C7 C11 H10 CONECT C15 3 C19 C14 C16 CONECT C17 4 C5 H17 H17A H17B CONECT C20 4 C21 C31 C19 H20 CONECT C21 3 C20 N22 O30 CONECT C24 4 C25 C29 C23 H24 CONECT C26 4 C25 C27 H26 H26A CONECT C28 4 C27 C29 H28 H28A CONECT C25 4 C24 C26 H25 H25A CONECT C27 4 C26 C28 H27 H27A CONECT C29 4 C24 C28 H29 H29A CONECT C23 4 C24 N22 H23 H23A CONECT N22 3 C21 C23 HN22 CONECT O30 1 C21 CONECT C31 4 C20 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C19 4 C15 C20 H19 H19A CONECT C14 3 C15 N13 N18 CONECT N13 2 C14 C12 CONECT N18 3 C14 HN18 HN1A CONECT C16 3 C15 C11 H16 CONECT C11 3 C10 C16 C12 CONECT C12 3 N13 C11 C9 CONECT C9 3 C8 C12 H9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN22 1 N22 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET RVI 70 HETSYN RVI 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexy HETSYN 2 RVI lmethyl)pentanamide HETNAM RVI (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl HETNAM 2 RVI }-N-(cyclohexylmethyl)pentanamide FORMUL RVI C29 H37 N3 O1 RESIDUE RVP 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 N4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 N4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 HN1 HN2 CONECT N4 2 N9 C5 xxCONECT HOP1 1 O1P xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N1 END HET RVP 34 HETNAM RVP RIBAVIRIN MONOPHOSPHATE FORMUL RVP C8 H13 N4 O8 P1 RESIDUE RVX 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB P1 CONECT P1 4 OG O1 C1 O2 CONECT O1 1 P1 CONECT C1 4 P1 H11C H12C H13C CONECT O2 2 P1 C2 CONECT C2 4 O2 C3 H21C H22C CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 H51C H52C H53C CONECT C4 4 C3 H41C H42C H43C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET RVX 33 HETNAM RVX O-[methyl(2-methylpropoxy)phosphoryl]-L-serine FORMUL RVX C8 H18 N1 O5 P1 RESIDUE RW1 20 CONECT C2 3 N3 N1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET RW1 20 HETSYN RW1 6-phenylpyrimidine HETNAM RW1 4-phenylpyrimidine FORMUL RW1 C10 H8 N2 RESIDUE RW3 69 CONECT CAA 4 CAB NAH HAA1 HAA2 CONECT CAB 4 CAA NAI HAB1 HAB2 CONECT NAI 3 CAB CAJ CAQ CONECT CAJ 4 NAI HAJ1 HAJ2 HAJ3 CONECT CAQ 4 NAI CAP HAQ1 HAQ2 CONECT CAP 4 CAQ NAH HAP1 HAP2 CONECT NAH 3 CAA CAP CAG CONECT CAG 3 NAH NAF CAO CONECT NAF 2 CAG CAE CONECT CAE 3 NAF CAD CAM CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL CAN CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAG CAN CAR CONECT CAR 4 CAO NAV HAR1 HAR2 CONECT NAV 3 CAR NBA C6 CONECT NBA 2 NAV CBB CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAZ C5 CONECT NAZ 3 C4 HAZ1 HAZ2 CONECT C5 3 C6 C4 CBB CONECT CBB 3 NBA C5 CBD CONECT CBD 3 CBB CBC CBE CONECT CBC 3 CBD CBF HBC CONECT CBE 3 CBD CBH HBE CONECT CBH 3 CBE CBG HBH CONECT CBG 3 CBH NBO CBF CONECT NBO 2 CBG CBN CONECT CBF 3 CBC CBG SBJ CONECT SBJ 2 CBF CBN CONECT CBN 3 NBO SBJ NBM CONECT NBM 3 CBN CBL HBM CONECT CBL 3 NBM CBK OBI CONECT CBK 4 CBL HBK1 HBK2 HBK3 CONECT OBI 1 CBL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT H2 1 C2 CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HBC 1 CBC CONECT HBE 1 CBE CONECT HBH 1 CBH CONECT HBM 1 NBM CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBK3 1 CBK END HET RW3 69 HETNAM RW3 N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3- HETNAM 2 RW3 yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzot HETNAM 3 RW3 hiazol-2-yl]acetamide FORMUL RW3 C29 H28 N10 O1 S1 RESIDUE RW4 64 CONECT CAA 4 CAB NAH HAA1 HAA2 CONECT CAB 4 CAA NAI HAB1 HAB2 CONECT NAI 3 CAB CAJ CAQ CONECT CAJ 4 NAI HAJ1 HAJ2 HAJ3 CONECT CAQ 4 NAI CAP HAQ1 HAQ2 CONECT CAP 4 CAQ NAH HAP1 HAP2 CONECT NAH 3 CAA CAP CAG CONECT CAG 3 NAH NAF CAO CONECT NAF 2 CAG CAE CONECT CAE 3 NAF CAD CAM CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL CAN CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAG CAN CAR CONECT CAR 4 CAO NAV HAR1 HAR2 CONECT NAV 3 CAR NBA C6 CONECT NBA 2 NAV CBB CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAZ C5 CONECT NAZ 3 C4 HAZ1 HAZ2 CONECT C5 3 C6 C4 CBB CONECT CBB 3 NBA C5 CBD CONECT CBD 3 CBB CBC CBE CONECT CBC 3 CBD CBF HBC CONECT CBF 3 CBC SBI CBG CONECT SBI 2 CBF CBK CONECT CBK 3 SBI NBJ NBL CONECT NBJ 3 CBK HBJ1 HBJ2 CONECT NBL 2 CBK CBG CONECT CBG 3 CBF NBL CBH CONECT CBH 3 CBG CBE HBH CONECT CBE 3 CBD CBH HBE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT H2 1 C2 CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HBC 1 CBC CONECT HBE 1 CBE CONECT HBJ1 1 NBJ CONECT HBJ2 1 NBJ CONECT HBH 1 CBH END HET RW4 64 HETNAM RW4 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpipera HETNAM 2 RW4 zin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimi HETNAM 3 RW4 din-4-amine FORMUL RW4 C27 H26 N10 S1 RESIDUE RWF 39 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 O3 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 H12 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 1 C4 CONECT O4 2 C14 H4 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H4 1 O4 END HET RWF 39 HETNAM RWF R-WARFARIN FORMUL RWF C19 H16 O4 RESIDUE RWJ 52 CONECT C51 4 C52 C55 CP H511 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C51 C54 H551 H552 CONECT CP 3 C51 OP N CONECT OP 1 CP CONECT N 3 CP CA H1N CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN11 CONECT NH2 3 CZ HN21 HN22 CONECT O 1 C CONECT N5 2 C5 C61 CONECT C5 3 N5 S5 C CONECT S5 2 C5 C62 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H631 CONECT C64 3 C63 C65 H641 CONECT C65 3 C64 C66 H651 CONECT C66 3 C61 C65 H661 CONECT C 3 CA O C5 CONECT H511 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H1N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HN11 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 END HET RWJ 52 HETSYN RWJ RWJ-51084 HETNAM RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONY HETNAM 2 RWJ L)-4-GUANIDINO-BUTYL]-AMIDE FORMUL RWJ C19 H25 N5 O2 S1 RESIDUE RWX 54 CONECT C28 3 N27 N29 H28 CONECT C3 3 C4 C2 CL3 CONECT C4 3 C3 C5 BR3 CONECT C20 3 C21 C26 N19 CONECT C5 3 C4 C7 N6 CONECT C21 3 C20 C23 S22 CONECT C2 3 C3 C1 N6 CONECT C26 3 C20 N27 N30 CONECT C18 3 N19 N13 S22 CONECT C7 3 C5 N9 O8 CONECT C23 3 C21 O24 O25 CONECT C11 4 C12 C10 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT C14 4 C15 N13 H141 H142 CONECT C10 4 C11 C15 N9 H10 CONECT C15 4 C14 C10 O16 H15 CONECT C1 4 C2 H11C H12C H13C CONECT C31 4 N30 H311 H312 H313 CONECT C17 4 O16 H171 H172 H173 CONECT N27 2 C28 C26 CONECT N29 2 C28 N30 CONECT N19 2 C20 C18 CONECT N6 3 C5 C2 H6 CONECT N30 3 C26 C31 N29 CONECT N13 3 C18 C12 C14 CONECT N9 3 C7 C10 H9 CONECT O8 1 C7 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT O16 2 C15 C17 CONECT S22 2 C21 C18 CONECT CL3 1 C3 CONECT BR3 1 C4 CONECT H28 1 C28 CONECT H6 1 N6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H9 1 N9 CONECT H25 1 O25 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET RWX 54 HETNAM RWX 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrro HETNAM 2 RWX l-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-me HETNAM 3 RWX thyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid FORMUL RWX C19 H21 Br1 Cl1 N7 O4 S1 RESIDUE RWY 32 CONECT NAA 1 CAB CONECT CAB 2 NAA SAP CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAR HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAJ CAQ HAH CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAH CAS HAJ CONECT CAK 3 CAI CAS HAK CONECT CAL 4 CAM OAN HAL HALA CONECT CAM 4 CAL SAP HAM HAMA CONECT OAN 2 CAL CAQ CONECT OAO 2 CAR CAS CONECT SAP 2 CAB CAM CONECT CAQ 3 CAH CAI OAN CONECT CAR 3 CAF CAG OAO CONECT CAS 3 CAJ CAK OAO CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET RWY 32 HETNAM RWY 2-(4-phenoxyphenoxy)ethyl thiocyanate FORMUL RWY C15 H13 N1 O2 S1 RESIDUE RWZ 62 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT CAC 4 CAS HAC HACA HACB CONECT CAD 3 CAF CAR HAD CONECT CAE 3 CAG CAS HAE CONECT CAF 4 CAD CAJ HAF HAFA CONECT CAG 4 CAE NAP HAG HAGA CONECT CAH 4 CAI NAP HAH HAHA CONECT CAI 4 CAH NAQ HAI HAIA CONECT CAJ 4 CAF CAS HAJ HAJA CONECT CAK 4 CAT CAU HAK HAKA CONECT CAL 4 CAT CAV HAL HALA CONECT CAM 4 CAU CAV HAM HAMA CONECT CAN 4 CAT CAW HAN HANA CONECT CAO 4 CAU CAW HAO HAOA CONECT NAP 3 CAG CAH HNAP CONECT NAQ 3 CAI CAX HNAQ CONECT CAR 3 CAA CAB CAD CONECT CAS 3 CAC CAE CAJ CONECT CAT 4 CAK CAL CAN HAT CONECT CAU 4 CAK CAM CAO HAU CONECT CAV 4 CAL CAM CAX HAV CONECT CAW 4 CAN CAO CAX HAW CONECT CAX 4 NAQ CAV CAW HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET RWZ 62 HETNAM RWZ N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7 HETNAM 2 RWZ R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine FORMUL RWZ C22 H38 N2 RESIDUE RX0 75 CONECT C1 3 C2 C3 C19 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 O8 N9 C33 CONECT O8 1 C7 CONECT N9 3 C7 C13 C14 CONECT C10 4 C11 C14 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 N9 C12 H13 H13A CONECT C14 4 N9 C10 H14 H14A CONECT C15 4 C12 O16 C17 C23 CONECT O16 2 C15 HO16 CONECT C17 3 C15 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C1 C17 C21 CONECT C20 3 C18 C22 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C20 C21 H22 CONECT C23 4 C15 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 H26 H26A CONECT O27 2 C26 C28 CONECT C28 4 O27 H28 H28A H28B CONECT C29 4 C30 C33 H29 H29A CONECT C30 4 C29 C31 O34 H30 CONECT C31 4 C30 C32 N35 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C7 C29 C32 H33 CONECT O34 2 C30 HO34 CONECT N35 3 C31 HN35 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO16 1 O16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT HO34 1 O34 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET RX0 75 HETNAM RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)- HETNAM 2 RX0 1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1 HETNAM 3 RX0 -yl}methanone FORMUL RX0 C29 H40 N2 O4 RESIDUE RX3 80 CONECT C1 3 O2 O1 N1 CONECT O2 1 C1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C7 H8 CONECT C7 3 C8 C5 H7 CONECT C5 3 C3 C7 H5 CONECT O3 1 P1 CONECT P1 4 O3 O4 C9 C17 CONECT O4 2 P1 HO4 CONECT C9 4 P1 N1 C10 H9 CONECT N1 3 C1 C9 HN1 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C15 H16 CONECT C15 3 C16 C13 H15 CONECT C13 3 C11 C15 H13 CONECT C19 3 O5 C18 N2 CONECT O5 1 C19 CONECT C18 4 C19 C20 C17 H18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 P1 C18 C22 H17 CONECT N2 3 C19 C23 HN2 CONECT C23 4 N2 C24 C25 H23 CONECT C24 3 C23 O6 OXT CONECT O6 1 C24 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 N3 H27 CONECT C28 3 C26 C29 C30 CONECT N3 3 C27 C29 HN3 CONECT C29 3 C28 N3 C31 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C31 C32 H33 CONECT OXT 2 C24 HOXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 xxCONECT HO4 1 O4 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT HN3 1 N3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HOXT 1 OXT END HET RX3 80 HETSYN RX3 RXPA380 HETNAM RX3 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO} HETNAM 2 RX3 -2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL HETNAM 3 RX3 )-L-TRYPTOPHAN FORMUL RX3 C33 H36 N3 O7 P1 RESIDUE RX4 65 CONECT CAX 3 CAA OAE NAU CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT OAE 1 CAX CONECT CBB 3 OAI CBF NAW CONECT OAI 1 CBB CONECT CBF 4 CBB CAR NAU HBF CONECT CAR 4 CBF CAZ HAR1 HAR2 CONECT CAZ 3 CAR OAK OAG CONECT OAK 2 CAZ HAK CONECT OAG 1 CAZ CONECT NAU 3 CAX CBF HAU CONECT CAP 3 CAN CBC HAP CONECT CAN 3 CAP CAM HAN CONECT CAM 3 CAN CAO HAM CONECT CAO 3 CAM CAQ HAO CONECT CAQ 3 CAO CBC HAQ CONECT CBC 3 CAP CAQ CAS CONECT CAS 4 CBC CBG HAS1 HAS2 CONECT CBG 4 CAS P1 NAW HBG CONECT P1 4 CBG O4 O3 CAT CONECT O4 2 P1 HAL CONECT O3 1 P1 CONECT NAW 3 CBB CBG HAW CONECT CAT 4 P1 CBD HAT1 HAT2 CONECT CBD 4 CAT CAB CBA HBD CONECT CAB 4 CBD HAB1 HAB2 HAB3 CONECT CBA 3 CBD OAH N CONECT OAH 1 CBA CONECT N 3 CBA CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAD CONECT O 1 C CONECT NAD 3 C HAD1 HAD2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBF 1 CBF CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAU 1 NAU CONECT HAK 1 OAK CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBG 1 CBG CONECT HAW 1 NAW xxCONECT HAL 1 O4 CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HBD 1 CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET RX4 65 HETSYN RX4 Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2, RXP407 HETNAM RX4 N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxo HETNAM 2 RX4 propan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosph HETNAM 3 RX4 oryl]-2-phenylethyl}-L-alpha-asparagine FORMUL RX4 C21 H31 N4 O8 P1 RESIDUE RX5 77 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 HN1 CONECT O1 1 C4 CONECT C2 4 N1 C3 C11 H2 CONECT N2 3 C3 C4 HN2 CONECT O2 2 C10 C18 CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C4 C5 C9 CONECT O3 1 C20 CONECT C4 3 O1 N2 N3 CONECT N4 3 C19 C20 HN4 CONECT O4 2 C20 C27 CONECT C5 4 N3 C6 H5 H5A CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N3 C8 H9 H9A CONECT C10 4 O2 C6 C21 H10 CONECT C11 4 C2 C12 H11 H11A CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C12 C16 H17 H17A CONECT C18 4 O2 C19 H18 H18A CONECT C19 4 N4 C18 H19 H19A CONECT C20 3 O3 N4 O4 CONECT C21 3 C10 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 CL2 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 O4 H27 H27A H27B CONECT CL2 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET RX5 77 HETSYN RX5 VTP-27999 HETNAM RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methyl HETNAM 2 RX5 amino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoy HETNAM 3 RX5 l)piperidin-3-yl]methoxy}ethyl)carbamate FORMUL RX5 C26 H41 Cl1 N4 O5 RESIDUE RX6 77 CONECT C1 4 C3 O3 C48 H1 CONECT N1 3 C9 CT3 HN1 CONECT O1 2 C39 C40 CONECT C2 4 O2 H2 H2A H2B CONECT O2 2 C2 C9 CONECT C3 3 C1 C4 C5 CONECT O3 2 C1 CT2 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 CL28 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT C9 3 N1 O2 O35 CONECT CL28 1 C6 CONECT C32 4 C33 C34 N42 H32 CONECT C33 4 C32 N35 H33 H33A CONECT C34 4 C32 C36 H34 H34A CONECT N35 3 C33 C51 HN35 CONECT O35 1 C9 CONECT C36 4 C34 C37 C40 H36 CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 O1 C38 H39 H39A CONECT C40 4 O1 C36 H40 H40A CONECT N42 3 C32 C43 HN42 CONECT C43 3 N42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C49 C50 CONECT C46 4 C47 C50 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C1 C47 C49 H48 CONECT C49 4 N45 C48 H49 H49A CONECT C50 4 N45 C46 H50 H50A CONECT C51 4 N35 H51 H51A H51B CONECT CT2 4 O3 CT3 HT2 HT2A CONECT CT3 4 N1 CT2 HT3 HT3A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HN42 1 N42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT HT2 1 CT2 CONECT HT2A 1 CT2 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 END HET RX6 77 HETNAM RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methyl HETNAM 2 RX6 amino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}car HETNAM 3 RX6 bamoyl)piperidin-3-yl]methoxy}ethyl)carbamate FORMUL RX6 C26 H41 Cl1 N4 O5 RESIDUE RX8 45 CONECT O1 2 C10 H1 CONECT C10 4 O1 C11 C12 C9 CONECT C11 4 C10 H2 H3 H4 CONECT C12 4 C10 H5 H6 H7 CONECT C9 4 C10 N3 H8 H9 CONECT N3 3 C9 C5 C3 CONECT C5 3 N3 C6 N2 CONECT C6 4 C5 O H10 H11 CONECT O 2 C6 C7 CONECT C7 4 O C8 H12 H13 CONECT C8 4 C7 H14 H15 H16 CONECT N2 2 C5 C4 CONECT C4 3 N2 C C3 CONECT C 3 C4 N N1 CONECT N 3 C H17 H18 CONECT C3 3 N3 C4 C2 CONECT C2 3 C3 C13 C1 CONECT C13 3 C2 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C14 C16 H21 CONECT C16 3 C15 C1 H22 CONECT C1 3 C2 C16 N1 CONECT N1 2 C C1 CONECT H1 1 O1 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 N CONECT H18 1 N CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C16 END HET RX8 45 HETSYN RX8 R848, Resiquimod HETNAM RX8 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1 HETNAM 2 RX8 -yl]-2-methylpropan-2-ol FORMUL RX8 C17 H22 N4 O2 RESIDUE RXA 18 CONECT OAA 1 CAI CONECT CAI 3 OAA NAH CAK CONECT NAH 3 CAI CAJ HNAH CONECT CAK 3 CAI OAC CAM CONECT OAC 1 CAK CONECT CAM 3 CAK CAL CAG CONECT CAL 3 CAM CAF CAJ CONECT CAF 3 CAL CAD HAF CONECT CAJ 3 NAH CAL OAB CONECT OAB 1 CAJ CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAF CAE HAD CONECT HNAH 1 NAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD END HET RXA 18 HETNAM RXA isoquinoline-1,3,4(2H)-trione FORMUL RXA C9 H5 N1 O3 RESIDUE RXB 41 CONECT OAE 1 CAW CONECT CAW 3 OAE NAP CAY CONECT NAP 3 CAW CAV HNAP CONECT CAV 3 NAP OAD CAX CONECT OAD 1 CAV CONECT CAY 3 CAW CAZ CAN CONECT CAZ 3 CAY CAX CAU CONECT CAX 3 CAV CAZ OAF CONECT OAF 1 CAX CONECT CAN 3 CAY CAJ HAN CONECT CAJ 3 CAN CAM HAJ CONECT CAM 3 CAJ CAU HAM CONECT CAU 3 CAZ CAM NAO CONECT NAO 3 CAU CAS HNAO CONECT CAS 3 NAO OAC CBA CONECT OAC 1 CAS CONECT CBA 4 CAS OAQ CAT HBA CONECT OAQ 2 CBA CAR CONECT CAR 3 OAQ OAB CAA CONECT OAB 1 CAR CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAT 3 CBA CAL CAK CONECT CAL 3 CAT CAI HAL CONECT CAI 3 CAL CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAK HAH CONECT CAK 3 CAT CAH HAK CONECT HNAP 1 NAP CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HNAO 1 NAO CONECT HBA 1 CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK END HET RXB 41 HETNAM RXB (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydro HETNAM 2 RXB isoquinolin-5-yl)amino]ethyl acetate FORMUL RXB C19 H14 N2 O6 RESIDUE RXC 41 CONECT OAE 1 CAX CONECT CAX 3 OAE NAP CAZ CONECT NAP 3 CAX CAW HNAP CONECT CAW 3 NAP OAD CAY CONECT OAD 1 CAW CONECT CAZ 3 CAX CBA CAM CONECT CBA 3 CAZ CAY CAV CONECT CAY 3 CAW CBA OAF CONECT OAF 1 CAY CONECT CAM 3 CAZ CAI HAM CONECT CAI 3 CAM CAL HAI CONECT CAL 3 CAI CAV HAL CONECT CAV 3 CBA CAL NAO CONECT NAO 3 CAV CAS HNAO CONECT CAS 3 NAO OAC CBB CONECT OAC 1 CAS CONECT CBB 4 CAS OAQ CAU HBB CONECT OAQ 2 CBB CAR CONECT CAR 3 OAQ OAB CAA CONECT OAB 1 CAR CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAU 3 CBB CAK CAN CONECT CAK 3 CAU CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAT HAJ CONECT CAT 3 CAJ CLAG CAN CONECT CLAG 1 CAT CONECT CAN 3 CAU CAT HAN CONECT HNAP 1 NAP CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAO 1 NAO CONECT HBB 1 CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN END HET RXC 41 HETNAM RXC (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4- HETNAM 2 RXC tetrahydroisoquinolin-5-yl)amino]ethyl acetate FORMUL RXC C19 H13 Cl1 N2 O6 RESIDUE RXD 49 CONECT FAN 1 CAN CONECT CAN 4 FAN CAO HAN HANA CONECT CAO 4 CAN OAU HAO HAOA CONECT OAU 2 CAO CAZ CONECT CAZ 3 OAU CAI CAL CONECT CAI 3 CAZ CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAX HAH CONECT CAL 3 CAZ CAX HAL CONECT CAX 3 CAH CAL NAR CONECT NAR 3 CAX CAV HNAR CONECT CAV 3 NAR OAA CAP CONECT OAA 1 CAV CONECT CAP 4 CAV CAQ HAP HAPA CONECT CAQ 4 CAP CAW HAQ HAQA CONECT CAW 3 CAQ OAB NAS CONECT OAB 1 CAW CONECT NAS 3 CAW CAY HNAS CONECT CAY 3 NAS CAJ CAM CONECT CAJ 3 CAY CAK HAJ CONECT CAK 3 CAJ CBD HAK CONECT CBD 3 CAK CBE CBB CONECT CBE 3 CBD CBC CAM CONECT CBC 3 CBE OAE CBA CONECT OAE 1 CBC CONECT CAM 3 CAY CBE HAM CONECT CBB 3 CBD OAD NAT CONECT OAD 1 CBB CONECT NAT 3 CBB CBA HNAT CONECT CBA 3 CBC NAT OAC CONECT OAC 1 CBA CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HNAR 1 NAR CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HNAT 1 NAT END HET RXD 49 HETNAM RXD N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-t HETNAM 2 RXD etrahydroisoquinolin-6-yl)butanediamide FORMUL RXD C21 H18 F1 N3 O6 RESIDUE RXP 93 CONECT N1 3 C11 HN11 HN22 CONECT N2 3 C1 C12 HN2 CONECT C1 4 N2 C2 C11 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 C7 CONECT C5 3 C3 N3 H5 CONECT N3 3 C5 C6 HN3 CONECT C6 3 C4 N3 C8 CONECT C7 3 C4 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT C11 3 N1 C1 O1 CONECT O1 1 C11 CONECT O2 1 C12 CONECT C12 3 N2 O2 C20 CONECT C13 4 C20 C38 H131 H132 CONECT C14 3 C15 C19 C39 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C13 C21 H20 CONECT C38 4 C13 C39 H381 H382 CONECT C39 4 C14 C38 H391 H392 CONECT C21 4 C20 P H211 H212 CONECT P 4 C21 O1P O2P C22 CONECT O1P 1 P CONECT O2P 2 P HOP CONECT N4 3 C22 C30 HN4 CONECT C22 4 P N4 C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C26 CONECT C25 3 C24 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C27 C28 H29 CONECT C30 3 N4 O5 O6 CONECT O5 1 C30 CONECT O6 2 C30 C31 CONECT C31 4 O6 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT HN11 1 N1 CONECT HN22 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H211 1 C21 CONECT H212 1 C21 xxCONECT HOP 1 O2P CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET RXP 93 HETNAM RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOY HETNAM 2 RXP L-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PH HETNAM 3 RXP OSPHINIC ACID FORMUL RXP C39 H43 N4 O6 P1 RESIDUE RXR 32 CONECT N1 3 O1 C2 C5 CONECT O1 1 N1 CONECT C2 4 N1 C3 C8 C9 CONECT C3 3 C2 C4 CE CONECT C4 3 C3 C5 C10 CONECT C5 4 N1 C4 C6 C7 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C5 H7 H7A H7B CONECT C8 4 C2 H8 H8A H8B CONECT C9 4 C2 H9 H9A H9B CONECT SD 2 CE HSD CONECT CE 4 C3 SD HE HEA CONECT C10 4 C4 S10 H10 H10A CONECT S10 2 C10 HS10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HSD 1 SD CONECT HE 1 CE CONECT HEA 1 CE CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HS10 1 S10 END HET RXR 32 HETSYN RXR 3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-ylo HETSYN 2 RXR xyl radical HETNAM RXR [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydr HETNAM 2 RXR o-1H-pyrrol-1-yl]oxidanyl radical FORMUL RXR C10 H18 N1 O1 S2 RESIDUE RXV 60 CONECT N11 1 C10 CONECT C10 2 N11 C9 CONECT C9 3 C10 C12 C8 CONECT C12 3 C9 C32 C13 CONECT C32 3 C12 C33 C6 CONECT C33 3 C32 C3 H33 CONECT C3 3 C33 O2 C4 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11C H12C H13C CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C32 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 C9 N7 H8 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 N21 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 N15 C19 H201 H202 CONECT N21 3 C18 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 C24 N31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 S26 C29 CONECT S26 2 C25 C27 CONECT C27 4 S26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 3 C25 O28 C30 CONECT C30 3 C29 N31 H30 CONECT N31 2 C23 C30 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H33 1 C33 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 END HET RXV 60 HETNAM RXV 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLME HETNAM 2 RXV THYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRIL HETNAM 3 RXV E FORMUL RXV C25 H27 N5 O2 S1 RESIDUE RYJ 27 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F2'2 1 C2' CONECT F2'3 1 C2' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4F2'1 F2'2 F2'3 C1' CONECT O2S 1 S CONECT N3S 3 S HN3S HN3A CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYJ 27 HETNAM RYJ 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide FORMUL RYJ C9 H9 F3 N2 O3 S1 RESIDUE RYN 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S21 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H16 CONECT C9 4 C8 H9 H9A H17 CONECT C10 4 C8 H10 H10A H10B CONECT N11 3 C6 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 H22A H22B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H16 1 C8 CONECT H17 1 C9 END HET RYN 32 HETSYN RYN Ametryn HETNAM RYN N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-tri HETNAM 2 RYN azine-2,4-diamine FORMUL RYN C9 H17 N5 S1 RESIDUE RYU 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C71 O71 C8 CONECT C71 4 C7 H711 H712 H713 CONECT O71 2 C7 H71 CONECT C8 3 C7 N9 C10 CONECT N9 3 C5 C8 H9 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O19 O1 N20 CONECT O19 1 S19 CONECT O1 1 S19 CONECT N20 3 S19 C21 C25 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 HA CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N20 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H71 1 O71 CONECT H9 1 N9 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HA 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET RYU 54 HETNAM RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL HETNAM 2 RYU ]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE FORMUL RYU C22 H23 N3 O5 S1 RESIDUE RYV 27 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' H2' H2'A H2'B CONECT O2S 1 S CONECT N3S 3 S HN3S HN3A CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2'B 1 C2' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYV 27 HETNAM RYV N-ethyl-4-sulfamoylbenzamide FORMUL RYV C9 H12 N2 O3 S1 RESIDUE RYX 30 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F3'3 1 C3' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4F3'1 F3'2 F3'3 C2' CONECT N3S 3 S HN3S HN3A CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYX 30 HETNAM RYX N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide FORMUL RYX C10 H9 F5 N2 O3 S1 RESIDUE RYY 30 CONECT N 3 C7 C1' HN CONECT S 4 C4 O1S O2S N3S CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N C1 O7 CONECT O7 1 C7 CONECT C1' 4 N C2' H1' H1'A CONECT C16 4 C2' H16 H16A H16B CONECT O1S 1 S CONECT C2' 4 C1' C16 H2' H2'A CONECT O2S 1 S CONECT N3S 3 S HN3S HN3A CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYY 30 HETNAM RYY N-propyl-4-sulfamoylbenzamide FORMUL RYY C10 H14 N2 O3 S1 RESIDUE RYZ 33 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F4'1 1 C4' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F4'2 1 C4' CONECT F4'3 1 C4' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4F3'1 F3'2 C2' C4' CONECT N3S 3 S HN3S HN3A CONECT C4' 4F4'1 F4'2 F4'3 C3' CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYZ 33 HETNAM RYZ N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide FORMUL RYZ C11 H9 F7 N2 O3 S1 RESIDUE RZ0 33 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' C3' H2' H2'A CONECT O2S 1 S CONECT C3' 4 C2' C4' H3' H16 CONECT N3S 3 S HN3S HN3A CONECT C4' 4 C3' H4' H4'A H14 CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN3S 1 N3S CONECT HN3A 1 N3S CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H14 1 C4' CONECT H3' 1 C3' CONECT H16 1 C3' END HET RZ0 33 HETNAM RZ0 N-butyl-4-sulfamoylbenzamide FORMUL RZ0 C11 H16 N2 O3 S1 RESIDUE RZ1 36 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F4'1 1 C4' CONECT F5'1 1 C5' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F4'2 1 C4' CONECT F5'2 1 C5' CONECT F5'3 1 C5' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4F3'1 F3'2 C2' C4' CONECT N3S 3 S HN3S HN3A CONECT C4' 4F4'1 F4'2 C3' C5' CONECT C5' 4F5'1 F5'2 F5'3 C4' CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RZ1 36 HETNAM RZ1 N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenza HETNAM 2 RZ1 mide FORMUL RZ1 C12 H9 F9 N2 O3 S1 RESIDUE RZ4 26 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 4 CE H1 H1A H1B CONECT C2 4 CE H2 H2A H2B CONECT C3 4 CE H3 H3A H3B CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT CE 4 C1 C2 C3 OG CONECT OG 2 CB CE CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB END HET RZ4 26 HETNAM RZ4 O-tert-butyl-L-serine FORMUL RZ4 C7 H15 N1 O3 RESIDUE RZ5 36 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' C3' H2' H2'A CONECT O2S 1 S CONECT C3' 4 C2' C4' H3' H3'A CONECT N3S 3 S HN3S HN3A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' H5' H5'A H5'B CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HN3S 1 N3S CONECT HN3A 1 N3S CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' END HET RZ5 36 HETNAM RZ5 N-pentyl-4-sulfamoylbenzamide FORMUL RZ5 C12 H18 N2 O3 S1 RESIDUE RZ7 39 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F4'1 1 C4' CONECT F5'1 1 C5' CONECT F6'1 1 C6' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F4'2 1 C4' CONECT F5'2 1 C5' CONECT F6'2 1 C6' CONECT F6'3 1 C6' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4F3'1 F3'2 C2' C4' CONECT N3S 3 S HN3S HN3A CONECT C4' 4F4'1 F4'2 C3' C5' CONECT C5' 4F5'1 F5'2 C4' C6' CONECT C6' 4F6'1 F6'2 F6'3 C5' CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RZ7 39 HETNAM RZ7 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl) HETNAM 2 RZ7 benzamide FORMUL RZ7 C13 H9 F11 N2 O3 S1 RESIDUE RZ8 39 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' C3' H2' H2'A CONECT O2S 1 S CONECT C3' 4 C2' C4' H3' H3'A CONECT N3S 3 S HN3S HN3A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HN3S 1 N3S CONECT HN3A 1 N3S CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET RZ8 39 HETNAM RZ8 N-hexyl-4-sulfamoylbenzamide FORMUL RZ8 C13 H20 N2 O3 S1 RESIDUE RZD 60 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 N1 C4 C6 H1 CONECT N1 3 C1 C2 C5 CONECT O1 1 C6 CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 C6 C7 HN2 CONECT O2 1 C11 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C22 C23 HN3 CONECT C4 4 C1 C3 H4 H4A CONECT N4 3 C9 C11 HN4 CONECT C5 4 N1 C9 H5 H5A CONECT C6 3 C1 O1 N2 CONECT C7 4 N2 C8 H7 H7A CONECT C8 4 C7 C21 H8 H8A CONECT C9 4 N4 C5 C10 H9 CONECT C10 4 C9 O4P H10 H10A CONECT C11 3 O2 N4 C12 CONECT C12 4 C11 H12 H12A H12B CONECT O1P 2 P HO1P CONECT C21 3 C8 C22 C24 CONECT C22 3 N3 C21 H22 CONECT C23 3 N3 C24 C28 CONECT C24 3 C21 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O4P 2 P C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET RZD 60 HETNAM RZD (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl HETNAM 2 RZD ]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate FORMUL RZD C20 H29 N4 O6 P1 RESIDUE RZW 36 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 O14 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O16 CONECT C6 3 C1 C5 O18 CONECT N7 3 C2 C8 C13 CONECT C8 3 N7 C9 O12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 4 C10 H11 H11A H11B CONECT O12 1 C8 CONECT C13 4 N7 H13 H13A H13B CONECT O14 2 C3 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C5 C17 CONECT C17 4 O16 H17 H17A H17B CONECT O18 2 C6 C19 CONECT C19 4 O18 H19 H19A H19B CONECT H4 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET RZW 36 HETNAM RZW 5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL RZW C14 H17 N1 O4 RESIDUE RZX 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 N9 S10 CONECT N9 2 C2 C8 CONECT S10 3 C8 C11 O18 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O19 CONECT C17 3 C12 C16 C25 CONECT O18 1 S10 CONECT O19 2 C16 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 H24 H24A H24B CONECT C25 4 C17 H25 H25A H25B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET RZX 46 HETSYN RZX Rabeprazole HETNAM RZX 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]meth HETNAM 2 RZX yl}sulfinyl]-1H-benzimidazole FORMUL RZX C18 H21 N3 O3 S1 RESIDUE S 1 END HET S 1 HETNAM S SULFUR ATOM FORMUL S S1 RESIDUE S00 78 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O12 O13 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O12 1 S8 CONECT O13 1 S8 CONECT C15 4 C16 C20 C14 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C15 C19 H20 H20A CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C14 C11 H10 CONECT C14 4 C15 C10 H14 H14A CONECT C11 3 C10 O31 N21 CONECT O31 1 C11 CONECT N21 3 C11 C22 C25 CONECT C22 4 N21 C26 C23 H22 CONECT C26 3 C22 O30 N27 CONECT O30 1 C26 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N21 C24 H25 H25A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 3 C28 C33 C32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 C36 CONECT C37 3 C35 N38 N39 CONECT N38 2 C37 HN38 CONECT N39 3 C37 HN39 HN3A CONECT C36 3 C35 C32 H36 CONECT C32 3 C29 C36 H32 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN38 1 N38 CONECT HN39 1 N39 CONECT HN3A 1 N39 CONECT H36 1 C36 CONECT H32 1 C32 END HET S00 78 HETNAM S00 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimi HETNAM 2 S00 doylbenzyl)-L-prolinamide FORMUL S00 C29 H39 N5 O4 S1 RESIDUE S01 58 CONECT C1 3 C2 C10 C29 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 CL7 C8 CONECT CL7 1 C6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C1 C8 C11 CONECT C11 4 C10 C14 H111 H112 CONECT C14 4 C11 C17 H141 H142 CONECT C17 3 C14 C18 C27 CONECT C18 3 C17 N19 C29 CONECT N19 2 C18 C20 CONECT C20 3 N19 C22 H20 CONECT C22 3 C20 C23 C27 CONECT C23 4 C22 H231 H232 H233 CONECT C27 3 C17 C22 H27 CONECT C29 3 C1 C18 C30 CONECT C30 3 C29 C31 C41 CONECT C31 4 C30 C34 H311 H312 CONECT C34 4 C31 N37 H341 H342 CONECT N37 3 C34 C38 C44 CONECT C38 4 N37 C41 H381 H382 CONECT C41 4 C30 C38 H411 H412 CONECT C44 3 N37 O45 C46 CONECT O45 1 C44 CONECT C46 4 C44 C49 H461 H462 CONECT C49 3 C46 C50 C57 CONECT C50 3 C49 C52 H50 CONECT C52 3 C50 N54 H52 CONECT N54 2 C52 C55 CONECT C55 3 N54 C57 H55 CONECT C57 3 C49 C55 H57 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H57 1 C57 END HET S01 58 HETNAM S01 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPT HETNAM 2 S01 A[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4 HETNAM 3 S01 -YL-ETHANONE FORMUL S01 C27 H26 Cl1 N3 O1 RESIDUE S02 57 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' CA' H5'1 H5'2 CONECT CA' 4 C5' OB' HA1 HA2 CONECT OB' 2 CA' C1A CONECT C1A 4 OB' C6A C2A H1A CONECT C6A 4 C1A C5A H6A1 H6A2 CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 3 C3A C7A C5A CONECT C7A 3 C4A C7B H7A CONECT C5A 4 C6A C4A H5A1 H5A2 CONECT C1B 4 C6B C2B OC' H1B CONECT C6B 4 C1B C5B H6B1 H6B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 3 C3B C7B C5B CONECT C7B 3 C7A C4B H7B CONECT C5B 4 C6B C4B H5B1 H5B2 CONECT OC' 2 C1B CD' CONECT CD' 4 OC' C3' HD'1 HD'2 CONECT C3' 4 CD' O3' H3'1 H3'2 CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT H1A 1 C1A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H7A 1 C7A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1B 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H7B 1 C7B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' END HET S02 57 HETSYN S02 STILBENEDIETHER NUCLEOTIDE LINKER HETNAM S02 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYC HETNAM 2 S02 LOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER FORMUL S02 C18 H31 O7 P1 RESIDUE S03 59 CONECT N33 3 C1 H331 H332 CONECT C1 3 N33 N6 C2 CONECT N6 2 C1 C5 CONECT C5 3 N6 N4 H5 CONECT C2 3 C1 C9 C3 CONECT C9 3 C2 C10 C8 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O16 C15 CONECT O16 2 C14 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C15 3 C10 C14 H15 CONECT C8 3 C9 N7 H8 CONECT C3 3 C2 N4 N7 CONECT N4 2 C5 C3 CONECT N7 3 C8 C3 C18 CONECT C18 3 N7 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 C24 CONECT C24 4 C21 N26 H241 H242 CONECT N26 3 C24 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 O32 H29 CONECT O32 2 C29 H32 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H32 1 O32 END HET S03 59 HETNAM S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRI HETNAM 2 S03 MIDIN-7-YL]BENZYL}PIPERIDIN-4-OL FORMUL S03 C25 H27 N5 O2 RESIDUE S04 78 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O15 O16 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C32 H2 CONECT C32 3 C2 C4 H32 CONECT C4 3 C32 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O15 1 S8 CONECT O16 1 S8 CONECT C12 4 C35 C39 C11 H12 CONECT C35 4 C12 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C12 C38 H39 H39A CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 C13 H10 CONECT C11 4 C12 C10 H11 H11A CONECT C13 3 C10 O17 N14 CONECT O17 1 C13 CONECT N14 3 C13 C18 C25 CONECT C18 4 N14 C19 C23 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT C23 4 C18 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N14 C24 H25 H25A CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C26 H22 H22A CONECT C26 3 C22 C27 C33 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 N34 H28 H28A CONECT N34 3 C28 HN34 HN3A CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 CL3 C33 CONECT CL3 1 C31 CONECT C33 3 C26 C31 H33 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H32 1 C32 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 END HET S04 78 HETNAM S04 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomet HETNAM 2 S04 hyl)-5-chlorobenzyl]-L-prolinamide FORMUL S04 C29 H39 Cl1 N4 O4 S1 RESIDUE S05 45 CONECT C1 3 C2 C6 C16 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C21 CONECT C6 3 C1 N5 C13 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C1 C15 H16 CONECT C21 3 N5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 C28 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 C38 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 N23 C27 H28 H28A CONECT C38 3 C26 N39 C42 CONECT N39 3 C38 C40 HN39 CONECT C40 3 N39 N41 H40 CONECT N41 2 C40 C42 CONECT C42 3 C38 N41 H42 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H40 1 C40 CONECT H42 1 C42 CONECT HN39 1 N39 END HET S05 45 HETNAM S05 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperi HETNAM 2 S05 din-1-yl]methanone FORMUL S05 C18 H22 N4 O1 RESIDUE S06 46 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C9 H18 CONECT C9 3 C10 C18 C8 CONECT C8 4 C9 C7 N1 H8 CONECT C7 4 C8 C1 H71 H72 CONECT N1 3 C8 O7 HN1 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET S06 46 HETSYN S06 (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'- HETSYN 2 S06 isoxazoline] HETNAM S06 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1 HETNAM 2 S06 ,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol FORMUL S06 C18 H21 N1 O6 RESIDUE S0H 17 CONECT P1 4 C2 O13 O14 O15 CONECT C2 4 P1 C3 H21 H22 CONECT C3 4 C2 O6 C1 H3 CONECT O6 2 C3 HO6 CONECT C1 4 C3 H11 H12 H13A CONECT O13 2 P1 H13 CONECT O14 1 P1 CONECT O15 2 P1 H15 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 xxCONECT H13 1 O13 xxCONECT H15 1 O15 END HET S0H 17 HETNAM S0H (S)-2-HYDROXYPROPYLPHOSPHONIC ACID FORMUL S0H C3 H9 O4 P1 RESIDUE S0N 108 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 C36 CONECT C03 4 C02 H03 H03A H03B CONECT C04 4 C02 O05 H04 H04A CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 2 P06 HO07 CONECT O08 1 P06 CONECT O09 2 P06 P10 CONECT P10 4 O09 O11 O12 O13 CONECT O11 1 P10 CONECT O12 2 P10 HO12 CONECT O13 2 P10 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 O16 C30 H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 N18 C28 H17 CONECT N18 3 C17 C19 C27 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C27 CONECT C22 3 C21 N23 N24 CONECT N23 3 C22 HN23 HN2A CONECT N24 2 C22 C25 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N18 C21 N26 CONECT C28 4 C17 O29 C30 H28 CONECT O29 2 C28 HO29 CONECT C30 4 C15 C28 O31 H30 CONECT O31 2 C30 P32 CONECT P32 4 O31 O33 O34 O35 CONECT O33 2 P32 HO33 CONECT O34 2 P32 HO34 CONECT O35 1 P32 CONECT C36 4 C02 O37 C38 H36 CONECT O37 2 C36 HO37 CONECT C38 3 C36 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 HN45 CONECT C46 4 N45 C47 H46 H46A CONECT C47 4 C46 N48 H47 H47A CONECT N48 3 C47 C49 HN48 CONECT C49 3 N48 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 3 C52 O54 C55 CONECT O54 1 C53 CONECT C55 3 C53 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 C61 CONECT C61 3 C60 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 HO63 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 xxCONECT HO07 1 O07 xxCONECT HO12 1 O12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 xxCONECT HO33 1 O33 xxCONECT HO34 1 O34 CONECT H36 1 C36 CONECT HO37 1 O37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT HN48 1 N48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT HO63 1 O63 END HET S0N 108 HETNAM S0N o-succinylbenzoyl-N-coenzyme A FORMUL S0N C32 H45 N8 O20 P3 RESIDUE S10 33 CONECT O15 1 C10 CONECT C10 3 O15 O11 N9 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 C7 N5 H6C1 H6C2 CONECT N5 3 C6 C4 H5 CONECT C4 3 N5 O14 O3 CONECT O14 1 C4 CONECT O3 2 C4 C2 CONECT C2 4 O3 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H9 1 N9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 N5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET S10 33 HETNAM S10 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE FORMUL S10 C9 H18 N2 O4 RESIDUE S11 49 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 C12 CONECT C3 3 C2 N4 S1 CONECT N4 3 C3 C5 C15 CONECT C5 3 N1 N4 CA CONECT C6 3 S1 C7 C11 CONECT S1 2 C3 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL2 C11 CONECT CL2 1 C10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 N4 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 N19 H20 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT CA 4 C5 O22 HA1 HA2 CONECT O22 2 CA C23 CONECT C23 3 O22 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H241 1 N24 CONECT H242 1 N24 END HET S11 49 HETNAM S11 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL- HETNAM 2 S11 METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE FORMUL S11 C20 H20 Cl2 N4 O2 S1 RESIDUE S12 81 CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT P 4 OG O2 O3 O4 CONECT OG 2 P CB CONECT C2 4 O2 C3 H2B H2A CONECT O2 2 P C2 CONECT C3 4 C2 C4 O11 H3 CONECT O3 1 P CONECT C4 4 C3 O52 H4 H4A CONECT O4 2 P H22 CONECT C5 3 C6 O51 O52 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H23 CONECT C8 4 C7 C9 H8 H24 CONECT C9 4 C8 C10 H9 H9A CONECT CA 4 C N CB HA CONECT CB 4 OG CA HB2 HB3 CONECT C10 4 C9 C11 H10 H25 CONECT C11 4 C10 C12 H11 H26 CONECT O11 2 C3 HO11 CONECT C12 4 C11 C13 H12 H27 CONECT C13 3 C12 C14 H28 CONECT C14 3 C13 H14 C15 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT C15 4 C14 C16 H30 H31 CONECT C16 4 C15 C17 H32 H33 CONECT C17 4 C16 C18 H34 H35 CONECT C18 4 C17 C19 H36 H37 CONECT C19 4 C18 C20 H38 H39 CONECT C20 4 C19 C21 H40 H41 CONECT C21 4 C20 C22 H42 H43 CONECT C22 4 C21 H44 H45 H46 xxCONECT H22 1 O4 CONECT H23 1 C7 CONECT H24 1 C8 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C13 CONECT HXT 1 OXT CONECT H30 1 C15 CONECT H31 1 C15 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C17 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C19 CONECT H39 1 C19 CONECT H40 1 C20 CONECT H41 1 C20 CONECT H42 1 C21 CONECT H43 1 C21 CONECT H44 1 C22 CONECT H45 1 C22 CONECT H46 1 C22 END HET S12 81 HETSYN S12 1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine HETNAM S12 O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)pr HETNAM 2 S12 opyl]oxy}phosphoryl]-L-serine FORMUL S12 C24 H46 N1 O9 P1 RESIDUE S13 43 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C15 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 4 C9 C7 N1 H8 CONECT C7 4 C8 C1 H71 H72 CONECT N1 3 C8 O7 HN1 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET S13 43 HETSYN S13 (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1 HETSYN 2 S13 ,5'-isoxazoline] HETNAM S13 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylpheny HETNAM 2 S13 l)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol FORMUL S13 C15 H21 N1 O6 RESIDUE S14 56 CONECT C1 3 C2 N6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 N6 H5 CONECT N6 3 C1 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C1 C8 CONECT C14 3 C4 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 4 C17 C25 C28 H24 CONECT C25 4 C24 C26 N30 H25 CONECT C26 3 C25 N27 O32 CONECT N27 3 C26 C43 C46 CONECT C28 3 C24 O33 N34 CONECT N30 3 C25 H301 H302 CONECT O32 1 C26 CONECT O33 1 C28 CONECT N34 3 C28 C35 C39 CONECT C35 4 N34 H351 H352 H353 CONECT C39 4 N34 H391 H392 H393 CONECT C43 4 N27 C44 H431 H432 CONECT C44 4 C43 C45 F53 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 N27 C45 H461 H462 CONECT F53 1 C44 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET S14 56 HETNAM S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3 HETNAM 2 S14 S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2 HETNAM 3 S14 ,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM FORMUL S14 C22 H25 F1 N6 O2 RESIDUE S17 51 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 BR1 CE2 CONECT BR1 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OAT CONECT O 1 C CONECT OAT 2 C CAA CONECT CAA 4 OAT HAA1 HAA2 HAA3 CONECT N 3 CA CAV H CONECT CAV 3 N OAC CAP CONECT OAC 1 CAV CONECT CAP 4 CAV CAN HAP1 HAP2 CONECT CAN 4 CAP CAL HAN1 HAN2 CONECT CAL 4 CAN CAK HAL1 HAL2 CONECT CAK 4 CAL CAM HAK1 HAK2 CONECT CAM 4 CAK CAO HAM1 HAM2 CONECT CAO 4 CAM CAU HAO1 HAO2 CONECT CAU 3 CAO OAB NAR CONECT OAB 1 CAU CONECT NAR 3 CAU OAE HAR CONECT OAE 2 NAR HAE CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR 1 NAR CONECT HAE 1 OAE END HET S17 51 HETNAM S17 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phe HETNAM 2 S17 nylalaninate FORMUL S17 C18 H25 Br1 N2 O5 RESIDUE S19 47 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C24 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 C20 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N18 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 4 C11 C15 N17 H16 CONECT N17 3 C16 HN17 HN1A CONECT N18 2 C9 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 C20 N22 O23 CONECT N22 3 C21 HN22 HN2A CONECT O23 1 C21 CONECT C24 3 C5 C25 H24 CONECT C25 3 C2 C24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 END HET S19 47 HETSYN S19 GSK143 HETNAM S19 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[( HETNAM 2 S19 4-methylphenyl)amino]pyrimidine-5-carboxamide FORMUL S19 C17 H22 N6 O2 RESIDUE S1A 81 CONECT C1 3 C2 O1 O18 CONECT C2 4 C1 C3 C19 H2 CONECT C3 4 C2 C4 O3 O7 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 C21 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 C22 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C25 O18 H17 CONECT C19 4 C2 H191 H192 H193 CONECT C20 4 O4 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT C22 4 C8 H221 H222 H223 CONECT C23 4 O11 H231 H232 H233 CONECT C24 4 O12 H241 H242 H243 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C4 C20 CONECT O5 2 C5 HA CONECT O7 2 C3 C7 CONECT O11 2 C11 C23 CONECT O12 2 C12 C24 CONECT O18 2 C1 C17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H3 1 O3 CONECT HA 1 O5 END HET S1A 81 HETNAM S1A SORAPHEN A FORMUL S1A C29 H44 O8 RESIDUE S1H 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB S1 CONECT OXT 2 C HXT CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 OG C1 O1S O2S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET S1H 65 HETNAM S1H 1-HEXADECANOSULFONYL-O-L-SERINE FORMUL S1H C19 H39 N1 O5 S1 RESIDUE S1P 63 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P22 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT P22 4 O1 O23 O24 O25 CONECT O23 2 P22 HO23 CONECT O24 2 P22 HO24 CONECT O25 1 P22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 xxCONECT HO23 1 O23 xxCONECT HO24 1 O24 END HET S1P 63 HETSYN S1P sphingosine 1-phosphate HETNAM S1P (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydroge HETNAM 2 S1P n phosphate FORMUL S1P C18 H38 N1 O5 P1 RESIDUE S1S 101 CONECT O9 2 C40 HO9 CONECT C40 3 O9 O8 C39 CONECT O8 1 C40 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C15 C37 H38 CONECT C15 4 C38 C16 C14 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C22 4 C19 C24 C23 H22 CONECT C24 3 C22 O3 O2 CONECT O3 1 C24 CONECT O2 2 C24 HO2 CONECT C23 3 C22 O1 O CONECT O1 2 C23 HO1 CONECT O 1 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C37 3 C38 O7 N3 CONECT O7 1 C37 CONECT N3 3 C37 C31 HN3 CONECT C31 4 N3 C32 C36 C30 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C31 C35 H361 H362 CONECT C30 3 C31 O6 N2 CONECT O6 1 C30 CONECT N2 3 C30 C27 HN2 CONECT C27 4 N2 C28 C26 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 N1 O5 CONECT N1 3 C29 HN11 HN12 CONECT O5 1 C29 CONECT C26 3 C27 O4 N CONECT O4 1 C26 CONECT N 3 C26 C25 HN CONECT C25 4 N C11 H251 H252 CONECT C11 4 C12 C25 C10 H11 CONECT C10 4 C11 C H101 H102 CONECT C 3 C10 C1 C8 CONECT C1 3 C C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C9 HC3 CONECT C9 3 C3 C8 C4 CONECT C8 3 C C9 C7 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C9 C5 HC4 CONECT HO9 1 O9 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H38 1 C38 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HN2 1 N2 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN 1 N CONECT H251 1 C25 CONECT H252 1 C25 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET S1S 101 HETNAM S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXY HETNAM 2 S1S METHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16, HETNAM 3 S1S 19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACI HETNAM 4 S1S D FORMUL S1S C41 H46 N4 O10 RESIDUE S1T 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' C3 H7'1 H7'2 CONECT C3 3 C7' C2 C4 CONECT C2 3 C3 S1 CP1 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 C3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CP1 4 C2 CP2 OP1 H1 CONECT CP2 4 CP1 HP21 HP22 HP23 CONECT OP1 2 CP1 HP1 CONECT HP1 1 OP1 CONECT H1 1 CP1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP23 1 CP2 END HET S1T 52 HETSYN S1T 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP HETNAM S1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1 HETNAM 2 S1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP HETNAM 3 S1T HOSPHATE FORMUL S1T C15 H23 N3 O8 P2 S1 RESIDUE S1Y 52 CONECT S1 4 O2 O3 O4 N5 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O4 1 S1 CONECT N5 3 S1 C6 HN5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C8 C10 C13 CONECT C10 4 C6 N9 C11 H10 CONECT C11 3 C10 O12 H11 CONECT O12 1 C11 CONECT C13 3 N9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 4 N15 C17 C25 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 HN23 HN2A CONECT C24 4 N20 C25 H24 H24A CONECT C25 4 C16 C24 H25 H25A CONECT HO3 1 O3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET S1Y 52 HETNAM S1Y [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl HETNAM 2 S1Y }-2-formylpyrrolidin-3-yl]sulfamic acid FORMUL S1Y C14 H27 N5 O5 S1 RESIDUE S21 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 F1C F2C F3C CONECT N13 3 C3 O1N O2N CONECT F1C 1 C12 CONECT O1N 1 N13 CONECT F2C 1 C12 CONECT O2N 1 N13 CONECT F3C 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 END HET S21 24 HETNAM S21 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione FORMUL S21 C10 H6 F3 N1 O4 RESIDUE S22 71 CONECT CAT 4 CAU NAS HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAY CAW HAV CONECT OAY 2 CAV HOAY CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAS HAX HAXA CONECT NAS 3 CAT CAX CAN CONECT CAN 3 NAS CAO CAM CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO OAQ CAK CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ HAR HARA HARB CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAP CAL NAJ CONECT NAJ 3 CAK CAA HNAJ CONECT CAA 3 NAJ CAB NAF CONECT CAB 3 CAA CAC HAB CONECT NAF 2 CAA CAE CONECT CAE 3 NAF NAI CAD CONECT NAI 3 CAE CAH HNAI CONECT CAH 3 NAI CAG HAH CONECT CAG 3 CAH CAD HAG CONECT CAD 3 CAE CAG CAC CONECT CAC 3 CAB CAD NAZ CONECT NAZ 3 CAC CBA HNAZ CONECT CBA 3 NAZ CBF CBB CONECT CBF 3 CBA CBE HBF CONECT CBE 3 CBF CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBA CBC SBG CONECT SBG 4 CBB OBH OBI CBJ CONECT OBH 1 SBG CONECT OBI 1 SBG CONECT CBJ 4 SBG CBL CBK HBJ CONECT CBL 4 CBJ HBL HBLA HBLB CONECT CBK 4 CBJ HBK HBKA HBKB CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HOAY 1 OAY CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HNAJ 1 NAJ CONECT HAB 1 CAB CONECT HNAI 1 NAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HNAZ 1 NAZ CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBLB 1 CBL CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK END HET S22 71 HETNAM S22 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2 HETNAM 2 S22 ,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol FORMUL S22 C28 H33 N5 O4 S1 RESIDUE S23 56 CONECT O2 1 P CONECT P 4 O2 O1 C1 C3 CONECT O1 2 P HO1 CONECT C1 4 P N1 C2 H1 CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 P C4 H3 H3A CONECT C4 4 C3 C6 C5 H4 CONECT C6 4 C4 C7 H6 H6A CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C12 H10 CONECT C12 3 C10 C11 H12 CONECT C11 3 C12 C9 H11 CONECT C9 3 C7 C11 H9 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 C13 HN2 CONECT C13 4 N2 C14 C15 H13 CONECT C14 3 C13 O4 O5 CONECT O4 1 C14 CONECT O5 2 C14 HO5 CONECT C15 4 C13 C16 H15 H15A CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 C21 H19 CONECT C21 3 C19 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 xxCONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 END HET S23 56 HETNAM S23 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benz HETNAM 2 S23 ylpropanoyl}-L-phenylalanine FORMUL S23 C21 H27 N2 O5 P1 RESIDUE S24 18 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 O3 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O4 C1 CONECT C7 3 O2 O1 S1 CONECT O2 2 C7 HO2 CONECT O4 2 C6 HO4 CONECT O1 1 C7 CONECT S1 2 C7 C1 CONECT C1 3 C2 C6 S1 CONECT O3 2 C4 HO3 CONECT C3 3 C2 C4 H3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT H3 1 C3 END HET S24 18 HETNAM S24 S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate FORMUL S24 C7 H6 O4 S1 RESIDUE S25 53 CONECT C 4 N C1 H1 H2 CONECT N 3 C C3 C19 CONECT O 2 C1 C2 CONECT S 2 C10 C11 CONECT C1 4 C O H3 H4 CONECT C2 4 O C3 H5 H6 CONECT C3 4 N C2 H7 H8 CONECT C4 3 C5 C9 C11 CONECT C5 3 C4 C6 H9 CONECT C6 3 C5 C7 C21 CONECT C7 3 C6 N8 H10 CONECT N8 2 C7 C9 CONECT C9 3 C4 N8 H11 CONECT C10 3 S N13 N20 CONECT C11 3 S C4 C12 CONECT C12 3 C11 N13 H12 CONECT N13 2 C10 C12 CONECT C14 3 C15 C19 H13 CONECT C15 3 C14 N16 H14 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 N20 CONECT C18 3 C17 C19 H15 CONECT C19 3 N C14 C18 CONECT N20 3 C10 C17 H16 CONECT C21 3 C6 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H17 CONECT C24 4 N23 C25 H18 H19 CONECT C25 4 C24 N26 H20 H21 CONECT N26 3 C25 H22 H23 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C18 CONECT H16 1 N20 CONECT H17 1 N23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 N26 CONECT H23 1 N26 END HET S25 53 HETNAM S25 N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl] HETNAM 2 S25 amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide FORMUL S25 C20 H23 N7 O2 S1 RESIDUE S27 53 CONECT C1 3 C2 C6 P7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT P7 4 C1 O8 C9 N10 CONECT O8 1 P7 CONECT C9 4 P7 H91 H92 H93 CONECT N10 3 P7 C11 C18 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 N10 C C7 H18 CONECT C 3 C18 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT C7 4 C18 C8 H71 H72 CONECT C8 4 C7 C10 C23 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C23 4 C8 H231 H232 H233 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET S27 53 HETNAM S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[P HETNAM 2 S27 HENYL]-P-[METHYL]PHOSPHINAMID FORMUL S27 C20 H27 N2 O3 P1 RESIDUE S28 59 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C31 C25 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 C28 H29 CONECT C28 3 C29 C26 C27 CONECT C26 3 C28 N30 N32 CONECT N30 2 C26 HN30 CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C28 C25 H27 CONECT C25 3 C24 C27 H25 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H31 1 C31 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H25 1 C25 END HET S28 59 HETNAM S28 N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-pr HETNAM 2 S28 olinamide FORMUL S28 C22 H27 N5 O4 S1 RESIDUE S29 62 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C33 C11 H10 CONECT C33 4 C10 H33 H33A H33B CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C31 C25 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 C28 H29 CONECT C28 3 C29 C26 C27 CONECT C26 3 C28 N30 N32 CONECT N30 2 C26 HN30 CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C28 C25 H27 CONECT C25 3 C24 C27 H25 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H31 1 C31 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H25 1 C25 END HET S29 62 HETNAM S29 N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L HETNAM 2 S29 -prolinamide FORMUL S29 C23 H29 N5 O4 S1 RESIDUE S2A 73 CONECT C10 3 CW9 CW5 CW1 CONECT C11 4 CW9 C12 C23 H11 CONECT CW9 4 C10 C11 C25 CW8 CONECT C22 3 C23 C21 H22 CONECT C25 3 CW9 C24 H25 CONECT C12 4 C11 C24 C13 H12 CONECT C23 3 C11 C22 C14 CONECT CW5 3 C10 CW4 CW6 CONECT C24 3 C25 C12 H24 CONECT CW8 3 CW9 CW7 OW1 CONECT C14 3 C23 C15 C13 CONECT CW1 3 C10 CW2 HW1 CONECT CW2 3 CW1 CW3 OW2 CONECT C16 3 C21 C15 C17 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW5 CW3 HW4 CONECT C21 3 C22 C16 C20 CONECT CW7 3 CW8 CW6 HW7 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C13 4 C12 C14 OW3 H13 CONECT CW6 3 CW5 CW7 HW6 CONECT C18 3 C17 C19 H18 CONECT C17 3 C16 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C26 4 OW7 C27 OW3 H26 CONECT OW7 2 C26 C30 CONECT C30 4 OW7 C29 C31 H30 CONECT C29 4 C30 OW5 C28 H29 CONECT OW5 2 C29 HOW5 CONECT C28 4 C29 OW4 C27 H28 CONECT OW4 2 C28 HOW4 CONECT C27 4 C26 C28 NW1 H27 CONECT NW1 3 C27 CN HNW1 CONECT C31 4 C30 H311 H312 H313 CONECT OW3 2 C13 C26 CONECT CN 4 NW1 HN1 HN2 HN3 CONECT OW2 2 CW2 CM CONECT CM 4 OW2 HM1 HM2 HM3 CONECT OW1 1 CW8 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H24 1 C24 CONECT HW1 1 CW1 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW7 1 CW7 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H13 1 C13 CONECT HW6 1 CW6 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HOW5 1 OW5 CONECT H28 1 C28 CONECT HOW4 1 OW4 CONECT H27 1 C27 CONECT HNW1 1 NW1 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET S2A 73 HETSYN S2A SPIROCYCLIC ALKENE HETNAM S2A (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2 HETNAM 2 S2A H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALE HETNAM 3 S2A N]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPY HETNAM 4 S2A RANOSIDE FORMUL S2A C33 H33 N1 O6 RESIDUE S2C 26 CONECT OXT 2 C HXT CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 OXT CA O CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG CE HD1 HD2 CONECT CE 4 CD B HE1 HE2 CONECT B 4 CE O1 O2 O3 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET S2C 26 HETNAM S2C S-2-(BORONOETHYL)-L-CYSTEINE FORMUL S2C C5 H13 B1 N1 O5 S1 1- RESIDUE S2D 25 CONECT O2 1 C4 CONECT C4 3 O2 C27 N1 CONECT C27 3 C4 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT N1 3 C4 C2 H1 CONECT C2 4 N1 C3 C1 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1 3 C2 O1 OXT CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT H1 1 N1 CONECT H32 1 C32 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HXT 1 OXT END HET S2D 25 HETNAM S2D N-BENZOYL-D-ALANINE FORMUL S2D C10 H11 N1 O3 RESIDUE S2G 18 CONECT C1 3 O2 O1 C2 CONECT C3 4 C4 C2 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O5 O4 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT O3 2 C2 HO3 CONECT O5 2 C5 H5 CONECT C2 4 C1 C3 O3 H2 CONECT O4 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 O5 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET S2G 18 HETNAM S2G (2S)-2-HYDROXYPENTANEDIOIC ACID FORMUL S2G C5 H8 O5 RESIDUE S2H 4 CONECT S1 2 S2 HS1 CONECT S2 2 S1 HS2 CONECT HS1 1 S1 CONECT HS2 1 S2 END HET S2H 4 HETNAM S2H Hydrogen disulfide FORMUL S2H H2 S2 RESIDUE S2M 47 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 C5M CONECT C6 3 C5 N1 H6 CONECT C5M 4 C5 H71 H72 H73 CONECT N3 3 C4 C2 H3 CONECT S2 1 C2 CONECT C2 3 N3 S2 N1 CONECT C5' 4 O5' C4' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C6 C2 C1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' xxCONECT HOP3 1 OP3 END HET S2M 47 HETNAM S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHAT HETNAM 2 S2M E FORMUL S2M C13 H21 N2 O9 P1 S1 RESIDUE S2N 84 CONECT CAA 3 CAB OAM SAO CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD OAN HAC CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAP 4 CAQ SAO HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT CAS 3 CAT NAR OAY CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT NAV HAU HAUA CONECT NAR 3 CAQ CAS HNAR CONECT OAM 1 CAA CONECT OAN 2 CAC HOAN CONECT OAY 1 CAS CONECT SAO 2 CAA CAP CONECT CAW 3 CAX NAV OAZ CONECT CAX 4 CAW CBA OBI HAX CONECT NAV 3 CAU CAW HNAV CONECT OAZ 1 CAW CONECT CBA 4 CAX CBB CBG CBH CONECT CBB 4 CBA OBC HBB HBBA CONECT CBF 4 OBE HBF HBFA HBFB CONECT CBG 4 CBA HBG HBGA HBGB CONECT CBH 4 CBA HBH HBHA HBHB CONECT OBC 2 CBB PBD CONECT OBE 2 CBF PBD CONECT OBI 2 CAX HOBI CONECT OBJ 1 PBD CONECT OBK 2 PBD HOBK CONECT PBD 4 OBC OBE OBJ OBK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAR 1 NAR CONECT HOAN 1 OAN CONECT HAX 1 CAX CONECT HNAV 1 NAV CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBGB 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HOBI 1 OBI xxCONECT HOBK 1 OBK END HET S2N 84 HETNAM S2N S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosph HETNAM 2 S2N oryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl HETNAM 3 S2N ] (3R)-3-hydroxydodecanethioate FORMUL S2N C24 H47 N2 O9 P1 S1 RESIDUE S2P 19 CONECT CD2 3 CG OD2 NE2 CONECT CG 3 CD2 ND1 CB CONECT ND1 2 CG SE1 CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT OD2 2 CD2 HOD2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT NE2 2 CD2 SE1 CONECT N 3 CA H H2 CONECT SE1 2 ND1 NE2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HOD2 1 OD2 CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET S2P 19 HETNAM S2P (2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propano HETNAM 2 S2P ic acid FORMUL S2P C5 H7 N3 O3 S1 RESIDUE S30 55 CONECT CAT 4 CAL HAT1 HAT2 HAT3 CONECT CAL 3 CAT CAM CAK CONECT CAM 3 CAL CAE HAM CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAL CAC NAJ CONECT NAJ 3 CAK CAI CAR CONECT CAI 3 NAJ OAB CAH CONECT OAB 1 CAI CONECT CAH 3 CAI CAG CAP CONECT CAG 3 CAH CAA CAF CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAH CAO NAQ CONECT NAQ 2 CAP CAR CONECT CAR 3 NAJ NAQ CAS CONECT CAS 4 CAR NAV HAS1 HAS2 CONECT NAV 3 CAS NAU C6 CONECT NAU 2 NAV CAZ CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NBE C5 CONECT NBE 3 C4 HBE1 HBE2 CONECT C5 3 C6 C4 CAZ CONECT CAZ 3 NAU C5 CBD CONECT CBD 2 CAZ CBF CONECT CBF 2 CBD CBG CONECT CBG 4 CBF OBH HBG1 HBG2 CONECT OBH 2 CBG HBH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H2 1 C2 CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH 1 OBH END HET S30 55 HETNAM S30 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4 HETNAM 2 S30 -d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)qu HETNAM 3 S30 inazolin-4(3H)-one FORMUL S30 C25 H21 N7 O2 RESIDUE S33 81 CONECT S26 4 C1 O5 O42 N3 CONECT CL4 1 C41 CONECT C1 3 S26 C47 C40 CONECT C45 4 O44 H45 H45A H45B CONECT O44 2 C45 C43 CONECT C43 3 O44 C46 C41 CONECT O5 1 S26 CONECT O42 1 S26 CONECT C47 3 C1 C46 H47 CONECT C40 3 C1 C41 H40 CONECT C46 3 C43 C47 H46 CONECT C41 3 CL4 C43 C40 CONECT C8 3 O9 C6 N10 CONECT N3 3 S26 C6 HN3 CONECT O9 1 C8 CONECT C31 4 C32 N30 H31 H31A CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C38 2 C35 N39 CONECT N39 1 C38 CONECT C6 4 C8 N3 C7 H6 CONECT C7 4 C6 C28 H7 H7A CONECT C28 3 C7 O29 N30 CONECT O29 1 C28 CONECT N30 3 C31 C28 HN30 CONECT N10 3 C8 C11 C14 CONECT C11 4 N10 C15 C12 H11 CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N10 C13 H14 H14A CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C25 C21 CONECT C25 4 C20 N27 H25 H25A CONECT N27 3 C25 HN27 HN2A CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C19 C23 H24 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H47 1 C47 CONECT H40 1 C40 CONECT H46 1 C46 CONECT HN3 1 N3 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN30 1 N30 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 END HET S33 81 HETNAM S33 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[ HETNAM 2 S33 (2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4- HETNAM 3 S33 [(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]p HETNAM 4 S33 yrrolidine-2-carboxamide FORMUL S33 C32 H34 Cl2 N6 O6 S1 RESIDUE S35 65 CONECT C35 4 C30 H351 H352 H353 CONECT C30 3 C35 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 C24 CONECT C24 4 C29 C25 N23 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O28 O27 CONECT O28 1 C26 CONECT O27 2 C26 H27 CONECT N23 3 C24 C21 H23 CONECT C21 3 N23 O22 C10 CONECT O22 1 C21 CONECT C10 3 C21 N9 C11 CONECT N9 2 C10 N8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 N8 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C17 O16 H15 CONECT C17 4 C15 C19 C20 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C18 4 C17 H181 H182 H183 CONECT O16 2 C15 H16 CONECT N8 3 N9 C12 C6 CONECT C6 3 N8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 F7 CONECT F7 1 C1 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H23 1 N23 CONECT H27 1 O27 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET S35 65 HETNAM S35 (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dim HETNAM 2 S35 ethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-me HETNAM 3 S35 thylphenyl)propanoic acid FORMUL S35 C26 H30 F1 N3 O5 RESIDUE S38 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 N8 O18 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C9 C10 H11 H11A CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C7 CONECT C19 2 C2 N20 CONECT N20 1 C19 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET S38 34 HETNAM S38 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide FORMUL S38 C17 H14 N2 O1 RESIDUE S3B 27 CONECT C1 3 O2 C7 C12 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 O6 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT O6 1 C3 CONECT C7 3 C1 C8 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO15 1 O15 END HET S3B 27 HETNAM S3B 3-methyl-2-(propanoyloxy)benzoic acid FORMUL S3B C11 H12 O4 RESIDUE S3H 5 CONECT S3 2 S2 HS3 CONECT S2 2 S3 S1 CONECT S1 2 S2 HS1 CONECT HS3 1 S3 CONECT HS1 1 S1 END HET S3H 5 HETNAM S3H trisulfane FORMUL S3H H2 S3 RESIDUE S3P 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C7 HO4 CONECT O5 1 C7 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 END HET S3P 27 HETNAM S3P SHIKIMATE-3-PHOSPHATE FORMUL S3P C7 H11 O8 P1 RESIDUE S41 52 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C2 C8 H9 CONECT C10 4 C8 H10 H10A H10B CONECT C11 3 C5 O13 N14 CONECT O12 2 C3 C15 CONECT O13 1 C11 CONECT N14 3 C11 C26 HN14 CONECT C15 3 O12 C16 C20 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 C21 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT C21 3 C18 N22 O23 CONECT N22 3 C21 C24 C25 CONECT O23 1 C21 CONECT C24 4 N22 H24 H24A H24B CONECT C25 4 N22 H25 H25A H25B CONECT C26 3 N14 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 N30 C32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT C32 4 C29 H32 H32A H32B CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET S41 52 HETNAM S41 N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carb HETNAM 2 S41 amoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide FORMUL S41 C22 H20 N6 O4 RESIDUE S44 78 CONECT O33 2 C1 HO33 CONECT O34 1 C1 CONECT C1 3 O33 O34 C2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O37 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O37 2 C9 C30 CONECT C30 4 O37 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT C12 4 C8 N35 H12 H12A CONECT N35 3 C12 C13 HN35 CONECT C13 3 N35 O36 C14 CONECT O36 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 C21 C25 C26 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C29 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C20 C24 H25 H25A CONECT C26 4 C20 C27 H26 H26A CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C24 C27 H28 H28A CONECT C29 4 C22 C27 H29 H29A CONECT HO33 1 O33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN35 1 N35 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET S44 78 HETSYN S44 (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propo HETSYN 2 S44 xybenzyl} butyric acid HETNAM S44 (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~ HETNAM 2 S44 3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butan HETNAM 3 S44 oic acid FORMUL S44 C32 H41 N1 O4 RESIDUE S45 32 CONECT CL1 1 C7 CONECT C7 3 CL1 C10 C9 CONECT C10 3 C7 C6 H10 CONECT C6 3 C10 C4 H6 CONECT C4 3 C6 C5 C1 CONECT C5 3 C4 C9 H5 CONECT C9 3 C7 C5 H9 CONECT C1 3 C4 N1 N2 CONECT N1 2 C1 C2 CONECT C2 3 N1 O1 C3 CONECT O1 2 C2 N2 CONECT N2 2 C1 O1 CONECT C3 4 C2 C11 C8 H3 CONECT C11 4 C3 C13 H11 H11A CONECT C13 4 C11 C12 H13 H13A CONECT C12 4 C13 N3 H12 H12A CONECT N3 3 C12 C8 HN3 CONECT C8 4 C3 N3 H8 H8A CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H8A 1 C8 END HET S45 32 HETNAM S45 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperid HETNAM 2 S45 ine FORMUL S45 C13 H14 Cl1 N3 O1 RESIDUE S47 58 CONECT C1 4 O1 C4 C7 H1 CONECT N1 3 C7 C32 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 O2 C6 CONECT O2 1 C2 CONECT O3 2 C4 C5 CONECT C4 4 C1 O3 C32 H4 CONECT O4 1 C5 CONECT C5 3 O3 O4 C34 CONECT C6 4 C2 C13 H6 H6A CONECT C7 4 C1 N1 H7 H7A CONECT C13 3 C6 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C23 H19 CONECT C20 3 C24 C33 H20 CONECT C21 3 C22 C23 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 C21 H23 CONECT C24 3 C20 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 C31 C33 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 4 N1 C4 H32 H32A CONECT C33 3 C20 C27 C34 CONECT C34 4 C5 C33 H34 H34A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 END HET S47 58 HETNAM S47 (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate HETNAM 2 S47 ) FORMUL S47 C28 H25 N1 O4 RESIDUE S48 68 CONECT CAB 4 NBJ HAB1 HAB2 HAB3 CONECT NBJ 3 CAB CAR CAP CONECT CAR 3 NBJ CBE HAR CONECT CAP 3 NBJ NAX HAP CONECT NAX 2 CAP CBE CONECT CBE 3 CAR NAX SBL CONECT SBL 4 CBE OAE OAF N CONECT OAE 1 SBL CONECT OAF 1 SBL CONECT N 3 SBL CA CBG CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C CAA CONECT CAA 4 OAY HAA1 HAA2 HAA3 CONECT CBG 4 N CAV CAS HBG CONECT CAV 4 CBG NBH HAV1 HAV2 CONECT CAS 4 CBG CBC HAS1 HAS2 CONECT CBC 3 CAS CAQ CBF CONECT CAQ 3 CBC CBB HAQ CONECT CBB 3 CAQ CBA CAL CONECT CBA 3 CBB CAJ CAK CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CBA CAI HAK CONECT CAL 3 CBB CAM HAL CONECT CAM 3 CAL CBF HAM CONECT CBF 3 CBC CAM NBH CONECT NBH 3 CAV CBF CAU CONECT CAU 4 NBH CBD HAU1 HAU2 CONECT CBD 3 CAU CAN NBK CONECT CAN 3 CBD NAW HAN CONECT NAW 2 CAN CAO CONECT CAO 3 NAW NBK HAO CONECT NBK 3 CBD CAO CAC CONECT CAC 4 NBK HAC1 HAC2 HAC3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HA1 1 CA CONECT HA2 1 CA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBG 1 CBG CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ 1 CAQ CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET S48 68 HETNAM S48 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6- HETNAM 2 S48 PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H HETNAM 3 S48 -IMIDAZOL-4-YL)SULFONYL]GLYCINATE FORMUL S48 C27 H30 N6 O4 S1 RESIDUE S4A 36 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H1N6 H2N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C1' 4 N9 C2' S4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H8 1 C8 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET S4A 36 HETNAM S4A 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) FORMUL S4A C10 H14 N5 O5 P1 S1 RESIDUE S4C 35 CONECT N1 3 C2 C1' C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C1' 4 N1 C2' S4' H1' CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT C4' 4 C3' S4' C5' H4' CONECT S4' 2 C1' C4' CONECT OP1 2 P H1P CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT OP2 2 P H2P CONECT P 4 OP1 O5' OP2 OP3 CONECT OP3 1 P CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' xxCONECT H1P 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT H2P 1 OP2 END HET S4C 35 HETNAM S4C 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE FORMUL S4C C9 H14 N3 O7 P1 S1 RESIDUE S4G 37 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H1N2 H2N2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C1' 4 N9 C2' S4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT HO3' 1 O3' END HET S4G 37 HETNAM S4G 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate) FORMUL S4G C10 H14 N5 O6 P1 S1 RESIDUE S4H 6 CONECT S1 2 S2 HS1 CONECT S2 3 S1 S3 S4 CONECT S3 1 S2 CONECT S4 2 S2 HS4 CONECT HS1 1 S1 CONECT HS4 1 S4 END HET S4H 6 HETNAM S4H trithiosulfurous acid FORMUL S4H H2 S4 RESIDUE S4M 48 CONECT CA 4 N CB HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE C5' HSD CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HSD 1 SD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET S4M 48 HETNAM S4M 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'- HETNAM 2 S4M DEOXYADENOSINE FORMUL S4M C14 H24 N6 O3 S1 RESIDUE S4U 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT S4 1 C4 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 S4 N3 C5 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET S4U 34 HETNAM S4U 4-THIOURIDINE-5'-PHOSPHATE FORMUL S4U C9 H13 N2 O8 P1 S1 RESIDUE S51 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N12 3 C4 C13 C16 CONECT C13 3 N12 C14 C17 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C39 CONECT C16 3 N12 C15 C60 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C26 3 C29 C33 C60 CONECT C29 3 C26 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C39 3 C15 N40 O41 CONECT N40 3 C39 C42 C46 CONECT O41 1 C39 CONECT C42 4 N40 C43 H42 H42A CONECT C43 4 C42 N44 H43 H43A CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H45 H45A CONECT C46 4 N40 C45 H46 H46A CONECT C60 4 C16 C26 H60 H60A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H60 1 C60 CONECT H60A 1 C60 END HET S51 55 HETSYN S51 (2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methan HETSYN 2 S51 one HETNAM S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole FORMUL S51 C26 H25 N3 O1 RESIDUE S52 53 CONECT C1 3 C2 C6 H1 CONECT O1 2 C16 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N12 3 C4 C13 C16 CONECT C13 3 N12 C14 C17 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C39 CONECT C16 3 O1 N12 C15 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C26 3 O1 C29 C33 CONECT C29 3 C26 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C39 3 C15 N40 O41 CONECT N40 3 C39 C42 C46 CONECT O41 1 C39 CONECT C42 4 N40 C43 H42 H42A CONECT C43 4 C42 N44 H43 H43A CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H45 H45A CONECT C46 4 N40 C45 H46 H46A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 END HET S52 53 HETSYN S52 (2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-metha HETSYN 2 S52 none HETNAM S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole FORMUL S52 C25 H23 N3 O2 RESIDUE S53 68 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C23 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N9 3 C3 C10 C12 CONECT C10 3 N9 C11 O37 CONECT C11 3 C4 C10 C52 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C23 4 C2 C24 H23 H23A CONECT C24 3 C23 C27 C31 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT O37 2 C10 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 F51 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 C47 CONECT C47 4 C43 H47 H47A H47B CONECT F51 1 C40 CONECT C52 3 C11 N53 O54 CONECT N53 3 C52 C55 C59 CONECT O54 1 C52 CONECT C55 4 N53 C56 H55 H55A CONECT C56 4 C55 N57 H56 H56A CONECT N57 3 C56 C58 HN57 CONECT C58 4 N57 C59 H58 H58A CONECT C59 4 N53 C58 H59 H59A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN57 1 N57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 END HET S53 68 HETNAM S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrr HETNAM 2 S53 olo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone FORMUL S53 C32 H29 F1 N4 O2 RESIDUE S54 68 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O22 O23 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O22 1 S8 CONECT O23 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 4 C10 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C11 3 C10 O17 N12 CONECT O17 1 C11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 O33 N25 CONECT O33 1 C24 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N12 C15 H16 H16A CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C34 C29 CONECT C34 3 C30 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 HN36 HN3A CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H29 1 C29 CONECT H28 1 C28 END HET S54 68 HETNAM S54 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L- HETNAM 2 S54 prolinamide FORMUL S54 C25 H33 N5 O4 S1 RESIDUE S55 74 CONECT O24 1 C21 CONECT C21 3 O24 O22 C20 CONECT O22 2 C21 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C20 3 C21 C19 C15 CONECT C19 3 C20 O18 H19 CONECT O18 2 C19 C17 CONECT C17 4 O18 O27 C16 H17 CONECT O27 2 C17 C28 CONECT C28 4 O27 O33 C29 H28 CONECT O33 2 C28 C32 CONECT C32 4 O33 C33 C31 H32 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 H34 CONECT C31 4 C32 O35 C30 H31 CONECT O35 2 C31 H35 CONECT C30 4 C31 O36 C29 H30 CONECT O36 2 C30 H36 CONECT C29 4 C28 C30 O37 H29 CONECT O37 2 C29 H37 CONECT C16 4 C17 C25 C15 H16 CONECT C25 4 C16 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C15 4 C20 C16 C14 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 N12 C8 H13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C10 H111 H112 CONECT C10 4 C11 C7 H101 H102 CONECT C7 3 C10 C8 C5 CONECT C8 3 C13 C7 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 N9 C3 CONECT N9 3 C8 C4 H9 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H31 1 C31 CONECT H34 1 O34 CONECT H35 1 O35 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H37 1 O37 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H12 1 N12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 N9 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 END HET S55 74 HETNAM S55 METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)- HETNAM 2 S55 4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL] HETNAM 3 S55 -3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE FORMUL S55 C27 H36 N2 O9 RESIDUE S57 42 CONECT C1 4 O4 H11 H12 H13 CONECT O4 2 C1 C4A CONECT C4A 3 O4 C3A C5A CONECT C3A 3 C4A C2A H3A CONECT C2A 3 C3A CL C1A CONECT CL 1 C2A CONECT C1A 3 C2A C6A O1 CONECT C6A 3 C1A C5A H6A CONECT C5A 3 C4A C6A H5A CONECT O1 2 C1A C6B CONECT C6B 4 O1 C5B H6B1 H6B2 CONECT C5B 4 C6B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B H4B1 H4B2 CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 4 C2B N1 H1B1 H1B2 CONECT N1 3 C1B C2C C5C CONECT C2C 3 N1 N3 H2C CONECT N3 2 C2C C4C CONECT C4C 3 N3 C5C H4C CONECT C5C 3 N1 C4C H5C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT H5A 1 C5A CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H5C 1 C5C END HET S57 42 HETNAM S57 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE FORMUL S57 C16 H21 Cl1 N2 O2 RESIDUE S58 37 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C11 N1 CONECT C3 3 C1 C4 N2 CONECT C4 4 C3 F1 F2 F3 CONECT C5 3 C6 C10 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 BR1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C5 N2 CONECT N2 2 C3 N1 CONECT N3 3 S1 HN31 HN32 CONECT O1 1 S1 CONECT O2 1 S1 CONECT BR1 1 C14 CONECT F1 1 C4 CONECT F2 1 C4 CONECT F3 1 C4 CONECT S1 4 C8 N3 O1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET S58 37 HETNAM S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL HETNAM 2 S58 PYRAZOLE FORMUL S58 C16 H11 Br1 F3 N3 O2 S1 RESIDUE S5B 56 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N01 C05 CONECT N01 2 C02 O01 CONECT O01 2 N01 C03 CONECT C03 3 O01 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C02 C03 C06 CONECT C06 3 C05 C07 C24 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C23 CONECT C10 3 C09 N02 C21 CONECT N02 3 C10 C11 H02 CONECT C11 3 N02 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C21 3 C10 C22 C1 CONECT C22 3 C21 N1 H22 CONECT N1 2 C22 C23 CONECT C23 3 C09 N1 C24 CONECT C24 3 C06 C23 H24 CONECT C1 3 C21 O02 O1 CONECT O02 2 C1 HA CONECT O1 1 C1 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H07 1 C07 CONECT H24 1 C24 CONECT H08 1 C08 CONECT H02 1 N02 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT HA 1 O02 END HET S5B 56 HETNAM S5B 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazo HETNAM 2 S5B l-4-yl)quinoline-3-carboxylic acid FORMUL S5B C25 H25 N3 O3 RESIDUE S5H 68 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CH1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT CH1 3 O3 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 HH21 HH22 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 HOH5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HOH5 1 OH5 END HET S5H 68 HETNAM S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE FORMUL S5H C25 H38 O5 RESIDUE S5P 35 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S22 N1 CONECT S22 2 C6 H12 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O3P O1P O2P CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT H12 1 S22 CONECT H5 1 C5 END HET S5P 35 HETSYN S5P 6-mercaptouridine-5'-monophosphate HETNAM S5P 6-sulfanyluridine-5'-phosphate FORMUL S5P C9 H13 N2 O9 P1 S1 RESIDUE S5S 9 CONECT S1 2 S2 HS1 CONECT S2 4 S1 S3 S5 HS2 CONECT S3 2 S2 S4 CONECT S4 2 S3 HS4 CONECT S5 2 S2 HS5 CONECT HS1 1 S1 CONECT HS5 1 S5 CONECT HS2 1 S2 CONECT HS4 1 S4 END HET S5S 9 HETNAM S5S 2-sulfanyl-2lambda~4~-tetrasulfane FORMUL S5S H4 S5 RESIDUE S60 25 CONECT C2 3 N11 N3 N1 CONECT N11 3 C2 HN11 HN1A CONECT N3 2 C2 C4 CONECT C4 3 N3 C10 C5 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 N14 C8 CONECT N14 2 C9 C13 CONECT C13 3 N14 C15 N12 CONECT C15 4 C13 H15 H15A H15B CONECT N12 3 C13 C8 HN12 CONECT C8 3 C9 N12 C7 CONECT C7 3 C8 C5 H7 CONECT C5 3 C4 C7 C6 CONECT C6 3 C5 O16 N1 CONECT O16 1 C6 CONECT N1 3 C2 C6 HN1 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN12 1 N12 CONECT H7 1 C7 CONECT HN1 1 N1 END HET S60 25 HETSYN S60 2-methyl-lin-Benzoguanine HETNAM S60 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazoli HETNAM 2 S60 n-8-one FORMUL S60 C10 H9 N5 O1 RESIDUE S61 46 CONECT C26 4 C25 H261 H262 H263 CONECT C25 3 C26 C24 C20 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C25 C21 C16 CONECT C16 4 C20 C17 N15 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O27 O19 CONECT O27 1 C18 CONECT O19 2 C18 H19 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O28 C10 CONECT O28 1 C14 CONECT C10 3 C14 N9 C11 CONECT N9 3 C10 N7 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 N7 CONECT O13 1 C12 CONECT N7 3 N9 C12 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 F8 CONECT F8 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H15 1 N15 CONECT H19 1 O19 CONECT H9 1 N9 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET S61 46 HETNAM S61 (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-car HETNAM 2 S61 bonyl]-amino}-3-o-tolyl-propionic acid FORMUL S61 C20 H18 F1 N3 O4 RESIDUE S62 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S28 CONECT S13 2 C3 C14 CONECT C14 3 S13 N15 S20 CONECT N15 2 C2 C14 CONECT S20 4 C14 O22 O24 O26 CONECT O22 1 S20 CONECT O24 1 S20 CONECT O26 2 S20 HO26 CONECT S28 4 C6 O30 O32 O34 CONECT O30 1 S28 CONECT O32 2 S28 HO32 CONECT O34 1 S28 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO26 1 O26 CONECT HO32 1 O32 END HET S62 22 HETNAM S62 1,3-benzothiazole-2,5-disulfonic acid FORMUL S62 C7 H5 N1 O6 S3 RESIDUE S69 41 CONECT C1 3 C2 C9 C15 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 N6 HN5 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C16 C22 CONECT C9 3 C1 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H14 H14A H14B CONECT C15 3 C1 C12 H15 CONECT C16 3 C8 C17 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 O20 C21 CONECT O20 2 C19 HO20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C8 C21 O23 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO23 1 O23 END HET S69 41 HETNAM S69 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3 HETNAM 2 S69 -methoxyphenyl)acetohydrazide FORMUL S69 C17 H18 N2 O4 RESIDUE S6G 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET S6G 37 HETNAM S6G 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL S6G C10 H14 N5 O6 P1 S1 RESIDUE S6I 36 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 C14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C10 C13 H14 H14A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET S6I 36 HETNAM S6I 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide FORMUL S6I C12 H17 N3 O3 S1 RESIDUE S6P 31 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET S6P 31 HETSYN S6P 1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE HETNAM S6P D-SORBITOL-6-PHOSPHATE FORMUL S6P C6 H15 O9 P1 RESIDUE S70 25 CONECT C1 4 C2 O7 H11 H12 CONECT C2 4 C1 C3 O5 HC2 CONECT C3 3 C2 C4 O6 CONECT C4 4 C3 P8 H41 H42 CONECT O5 2 C2 HO5 CONECT O6 1 C3 CONECT O7 2 C1 P12 CONECT P8 4 C4 O9 O10 O11 CONECT O9 2 P8 HO3 CONECT O10 1 P8 CONECT O11 2 P8 HO1 CONECT P12 4 O7 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO2 CONECT O15 2 P12 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 xxCONECT HO1 1 O11 xxCONECT HO2 1 O14 xxCONECT HO3 1 O9 xxCONECT HO4 1 O15 END HET S70 25 HETNAM S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID FORMUL S70 C4 H10 O9 P2 RESIDUE S79 43 CONECT N1 3 C8 HN11 HN12 CONECT C8 3 N1 N2 N6 CONECT N2 2 C8 C4 CONECT C4 3 N2 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N3 C1 CONECT N3 3 C6 C9 HN3 CONECT C9 3 N3 N4 N5 CONECT N4 3 C9 C17 HN4 CONECT C17 4 N4 C18 H171 H172 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 C26 C21 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C21 3 C20 C23 C22 CONECT C22 3 C21 C27 H22 CONECT C27 3 C22 C19 H27 CONECT C19 3 C18 C27 H19 CONECT N5 2 C9 C1 CONECT C1 3 C6 N5 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 O1 N6 CONECT O1 1 C7 CONECT N6 3 C8 C7 HN6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H2 1 C2 CONECT HN6 1 N6 END HET S79 43 HETNAM S79 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imid HETNAM 2 S79 azo[4,5-g]quinazolin-8-one FORMUL S79 C20 H16 N6 O1 RESIDUE S7B 28 CONECT C1 3 C16 C5 C2 CONECT C16 3 C1 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C14 C13 C5 CONECT C13 4 C12 H13 H13A H13B CONECT C5 3 C1 C12 O6 CONECT O6 2 C5 C7 CONECT C7 3 O6 O11 C8 CONECT O11 1 C7 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C9 H10 H10A CONECT C9 4 C8 C10 H9 H9A CONECT C2 3 C1 O4 O3 CONECT O4 2 C2 HO4 CONECT O3 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO4 1 O4 END HET S7B 28 HETNAM S7B 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid FORMUL S7B C12 H12 O4 RESIDUE S7M 53 CONECT C1 4 S2 C28 H1 H2 CONECT S2 3 C1 C3 C10 CONECT C3 4 S2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 N9 H7 CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 H8 CONECT O8 1 C6 CONECT N9 3 C5 H9 H10 CONECT C10 4 S2 C11 H12 H13 CONECT C11 4 C10 C12 O15 H14 CONECT C12 4 C11 C13 O27 H15 CONECT C13 4 C12 C14 O26 H16 CONECT C14 4 C13 O15 N16 H17 CONECT O15 2 C11 C14 CONECT N16 3 C14 C17 C20 CONECT C17 3 N16 N18 H18 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 N16 C19 N21 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 H19 CONECT N23 2 C22 C24 CONECT C24 3 C19 N23 N25 CONECT N25 3 C24 H20 H21 CONECT O26 2 C13 H22 CONECT O27 2 C12 H23 CONECT C28 4 C1 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 O7 CONECT H9 1 N9 CONECT H10 1 N9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C17 CONECT H19 1 C22 CONECT H20 1 N25 CONECT H21 1 N25 CONECT H22 1 O26 CONECT H23 1 O27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 END HET S7M 53 HETSYN S7M S-ADENOSYL ETHIONINE HETNAM S7M [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amin HETNAM 2 S7M o-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]meth HETNAM 3 S7M yl}ethylsulfonium FORMUL S7M C16 H25 N6 O5 S1 1+ RESIDUE S80 66 CONECT C10 3 O4 N3 C5 CONECT O4 1 C10 CONECT N3 3 C10 C9 C18 CONECT C9 4 N3 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 N2 H5 CONECT N2 3 C5 C4 HN2 CONECT C4 3 N2 C3 O3 CONECT C3 4 C4 C2 C14 H3 CONECT C2 4 C3 C1 C11 H2 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 O2 HN1 CONECT O2 2 N1 HO2 CONECT C11 4 C2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 H131 H132 CONECT O5 2 C13 HO5 CONECT C14 4 C3 C15 H141 H142 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT O3 1 C4 CONECT C18 4 N3 C19 H181 H182 CONECT C19 4 C18 O6 H191 H192 CONECT O6 2 C19 C20 CONECT C20 4 O6 H201 H202 H203 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO5 1 O5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S80 66 HETSYN S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 I HETSYN 2 S80 NHIBITOR HETNAM S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-MET HETNAM 2 S80 HOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE FORMUL S80 C20 H37 N3 O6 RESIDUE S82 52 CONECT N1 3 C2 C14 C18 CONECT C2 3 N1 N3 O13 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C6 H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C4 C5 H6 H6A CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 1 C2 CONECT C14 4 N1 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N1 C17 H18 H18A CONECT C19 3 C16 N20 O23 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 C24 CONECT N22 2 C21 O23 CONECT O23 2 C19 N22 CONECT C24 4 C21 C25 C26 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 H26 H26A H26B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET S82 52 HETNAM S82 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2 HETNAM 2 S82 -phenylcyclopropyl]piperidine-1-carboxamide FORMUL S82 C20 H26 N4 O2 RESIDUE S89 60 CONECT CAZ 3 OAB CAE NAY CONECT OAB 1 CAZ CONECT CAE 3 CAZ CAF HAE CONECT CAF 3 CAE CBB HAF CONECT CBB 3 CAF CAP CAQ CONECT CAP 3 CBB CAJ HAP CONECT CAJ 3 CAP CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAQ HAK CONECT CAQ 3 CBB CAK HAQ CONECT NAY 3 CAZ CBF HNAY CONECT CBF 4 NAY CBA CAW HBF CONECT CBA 3 CBF OAC N CONECT OAC 1 CBA CONECT CAW 4 CBF CBD HAW HAWA CONECT CBD 3 CAW CAU CAT CONECT CAU 3 CBD CAO HAU CONECT CAT 3 CBD CAN HAT CONECT CAO 3 CAU CAI HAO CONECT CAN 3 CAT CAI HAN CONECT CAI 3 CAO CAN HAI CONECT N 3 CBA CA HN CONECT CA 4 N C CB HA CONECT C 4 CA O H H1 CONECT O 2 C HO CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HNAY 1 NAY CONECT HBF 1 CBF CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT H1 1 C CONECT HO 1 O CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET S89 60 HETNAM S89 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-p HETNAM 2 S89 henylprop-2-enoyl]-L-phenylalaninamide FORMUL S89 C27 H28 N2 O3 RESIDUE S8Y 59 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C3 C9 H5 CONECT C6 3 C7 C10 H6 CONECT C7 3 C6 C11 H7 CONECT C8 3 C10 C12 C13 CONECT C9 3 C4 C5 C22 CONECT C10 3 C6 C8 C21 CONECT C11 3 C7 C12 O31 CONECT C12 3 C8 C11 O32 CONECT C13 3 C8 O27 O28 CONECT C14 3 C22 N24 O29 CONECT C15 3 N25 N26 O30 CONECT C16 4 O31 O32 H161 H162 CONECT C17 4 C23 H171 H172 H173 CONECT C18 4 C23 H181 H182 H183 CONECT C19 4 C23 H191 H192 H193 CONECT C20 4 N26 H201 H202 H203 CONECT C21 4 C10 N26 H211 H212 CONECT C22 4 C9 C14 N25 H22 CONECT C23 4 C17 C18 C19 N24 CONECT N24 3 C14 C23 H24 CONECT N25 3 C15 C22 H25 CONECT N26 3 C15 C20 C21 CONECT O27 2 C13 H27 CONECT O28 1 C13 CONECT O29 1 C14 CONECT O30 1 C15 CONECT O31 2 C11 C16 CONECT O32 2 C12 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H27 1 O27 CONECT H24 1 N24 CONECT H25 1 N25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S8Y 59 HETNAM S8Y 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl- HETNAM 2 S8Y ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4 HETNAM 3 S8Y -carboxylic acid FORMUL S8Y C23 H27 N3 O6 RESIDUE S8Z 53 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31C H32C CONECT C4 2 C3 C5 CONECT C5 2 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 4 C10 C13 N20 C24 CONECT C13 3 C12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 F22 F23 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C13 C17 C19 CONECT C19 3 N18 N20 N21 CONECT N20 2 C12 C19 CONECT N21 3 C19 H211 H212 CONECT F22 1 C16 CONECT F23 1 C16 CONECT C24 3 C12 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C27 C31 CONECT C31 4 O30 F32 F33 H31 CONECT F32 1 C31 CONECT F33 1 C31 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 END HET S8Z 53 HETNAM S8Z (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3 HETNAM 2 S8Z -METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZ HETNAM 3 S8Z O[1,5-A]PYRIMIDIN-6-AMINE FORMUL S8Z C23 H20 F4 N4 O2 RESIDUE S91 47 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT O1 2 C8 HO1 CONECT O2 1 C8 CONECT N1 2 C9 C12 CONECT C9 3 N1 C10 N3 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N2 H11 CONECT N2 2 C11 C12 CONECT C12 3 N1 N2 N4 CONECT C13 3 C10 O3 N5 CONECT O3 1 C13 CONECT N3 3 C9 C17 HN3 CONECT N4 3 C4 C12 HN4 CONECT N5 3 C13 HN51 HN52 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N3 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S91 47 HETSYN S91 (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMIN HETSYN 2 S91 O}PHENYL)ACETIC ACID HETNAM S91 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMID HETNAM 2 S91 IN-2-YL}AMINO)PHENYL]ACETIC ACID FORMUL S91 C20 H19 N5 O3 RESIDUE S98 34 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C12 C4 CONECT C12 3 C3 N13 C11 CONECT N13 2 C12 C1 CONECT C1 3 N2 N13 N14 CONECT N14 3 C1 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 3 C15 C121 S1 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C5 N9 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 O21 N7 CONECT O21 1 C6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N22 N9 CONECT N22 3 C8 HN22 HN2A CONECT N9 2 C10 C8 CONECT C4 3 C3 C5 H4 CONECT C121 3 C16 C13 H111 CONECT C13 3C121 C14 H13 CONECT C14 3 C13 S1 H151 CONECT S1 2 C16 C14 CONECT HN2 1 N2 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H11 1 C11 CONECT HN7 1 N7 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H4 1 C4 CONECT H111 1C121 CONECT H13 1 C13 CONECT H151 1 C14 END HET S98 34 HETSYN S98 1-(2-thienyl)methyl-2-amino-lin-Benzogunaine HETNAM S98 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-i HETNAM 2 S98 midazo[4,5-g]quinazolin-8-one FORMUL S98 C14 H12 N6 O1 S1 RESIDUE S99 50 CONECT CAI 3 CAE CAV HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAF CAV HAJ CONECT CAV 3 CAI CAJ CAQ CONECT CAQ 4 CAV CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM CAP HAN1 HAN2 CONECT CAP 4 CAN CAR HAP1 HAP2 CONECT CAR 4 CAP CAZ HAR1 HAR2 CONECT CAZ 4 CAR OAA OXT CAY CONECT OAA 2 CAZ HAA CONECT OXT 2 CAZ HXT CONECT CAY 3 CAZ NAT OAU CONECT NAT 2 CAY CAX CONECT OAU 2 CAY CAL CONECT CAL 3 OAU CAX HAL CONECT CAX 3 NAT CAL CAW CONECT CAW 3 CAX CAK NAS CONECT CAK 3 CAW CAG HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD NAS HAH CONECT NAS 2 CAW CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAA 1 OAA CONECT HXT 1 OXT END HET S99 50 HETNAM S99 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1- HETNAM 2 S99 diol FORMUL S99 C21 H24 N2 O3 RESIDUE S9L 29 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C12 CONECT C12 4 O5' C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 O3' H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT O3' 2 C14 HO3' xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO3' 1 O3' END HET S9L 29 HETNAM S9L 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE FORMUL S9L C6 H15 O7 P1 RESIDUE SA0 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAO CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAJ HOAA CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 4 OAA CAN HAJ HAJA CONECT CAN 3 CAH CAJ CAO CONECT CAO 3 O1 CAI CAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET SA0 38 HETSYN SA0 Salicin HETNAM SA0 2-(hydroxymethyl)phenyl beta-D-glucopyranoside FORMUL SA0 C13 H18 O7 RESIDUE SA1 41 CONECT C1 4 O2 C20 H11A H12A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 C5 C9 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 C20 H5 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 C3 N8 C10 C18 CONECT C10 4 C9 C11 O17 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT O17 2 C10 HO17 CONECT C18 3 C9 O19 H18 CONECT O19 1 C18 CONECT C20 4 C1 C5 H201 H202 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 END HET SA1 41 HETNAM SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHY HETNAM 2 SA1 L)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CA HETNAM 3 SA1 RBALDEHYDE FORMUL SA1 C15 H21 N1 O4 RESIDUE SA2 43 CONECT O23 2 C20 HO23 CONECT C20 3 O23 O22 C19 CONECT O22 1 C20 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 3 C17 O24 O15 CONECT O24 1 C16 CONECT O15 2 C16 C14 CONECT C14 4 O15 C2 H141 H142 CONECT C2 4 C14 S1 C21 C3 CONECT S1 3 C2 O13 O12 CONECT O13 2 S1 HO13 CONECT O12 1 S1 CONECT C21 4 C2 H211 H212 H213 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O10 O11 CONECT O10 2 C9 HO10 CONECT O11 1 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H52 CONECT C6 3 C5 C7 H62 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT HO23 1 O23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO13 1 O13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 C3 CONECT HO10 1 O10 CONECT HN4 1 N4 CONECT H52 1 C5 CONECT H62 1 C6 CONECT H7 1 C7 END HET SA2 43 HETSYN SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2 HETSYN 2 SA2 -TRANS-DECENEDIOIC ACID HETNAM SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN- HETNAM 2 SA2 1-YL]-3-SULFINO-D-VALINE FORMUL SA2 C13 H19 N1 O9 S1 RESIDUE SA3 59 CONECT O1 2 C6 HO1 CONECT C6 3 O1 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C11 CONECT C2 3 C3 N9 C1 CONECT N9 3 C2 C10 C31 CONECT C1 3 C6 C2 H1 CONECT C11 3 C3 C15 C10 CONECT C15 3 C11 C18 C14 CONECT C18 3 C15 O37 N17 CONECT O37 1 C18 CONECT N17 3 C18 C16 H17 CONECT C14 3 C15 C16 C13 CONECT C16 3 N17 C14 O38 CONECT O38 1 C16 CONECT C13 3 C14 C21 C12 CONECT C21 3 C13 C20 C25 CONECT C20 3 C21 N19 C22 CONECT N19 3 C20 C12 H19 CONECT C12 3 C13 N19 C10 CONECT C10 3 N9 C11 C12 CONECT C25 3 C21 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 O2 CONECT C22 3 C20 C23 H22 CONECT O2 2 C23 HO2 CONECT C31 4 N9 C32 O5 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 H6 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 H3 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C34 H2 CONECT C35 4 C34 C36 O5 H35 CONECT C36 4 C35 O36 H361 H362 CONECT O36 2 C36 H36 CONECT O5 2 C31 C35 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H17 1 N17 CONECT H19 1 N19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT HO2 1 O2 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H6 1 O32 CONECT H33 1 C33 CONECT H3 1 O33 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H36 1 O36 END HET SA3 59 HETNAM SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TET HETNAM 2 SA3 RAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE FORMUL SA3 C26 H21 N3 O9 RESIDUE SA6 43 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 O6 C10 CONECT C5 4 C4 H5 H5A H5B CONECT O6 2 C4 HO6 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 C4 N9 C11 C13 CONECT C11 3 C10 O12 H11 CONECT O12 1 C11 CONECT C13 4 C10 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 4 C13 C16 C20 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HO6 1 O6 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET SA6 43 HETNAM SA6 (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy HETNAM 2 SA6 l]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbal HETNAM 3 SA6 dehyde FORMUL SA6 C15 H23 N1 O4 RESIDUE SA8 50 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET SA8 50 HETSYN SA8 5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'- HETSYN 2 SA8 DEOXYADENOSINE HETNAM SA8 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE FORMUL SA8 C15 H23 N7 O5 RESIDUE SA9 17 CONECT OAA 2 CAG HOAA CONECT OAB 2 CAH HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAH HAE CONECT CAF 3 CAD CAI HAF CONECT CAG 4 OAA CAI HAG HAGA CONECT CAH 3 OAB CAE CAI CONECT CAI 3 CAF CAG CAH CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET SA9 17 HETNAM SA9 2-(hydroxymethyl)phenol FORMUL SA9 C7 H8 O2 RESIDUE SAA 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 C9 C10 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H91 H92 H93 CONECT C10 3 C7 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 END HET SAA 22 HETSYN SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA-METHYLMA HETSYN 2 SAA NDELIC ACID HETNAM SAA (S)-ATROLACTIC ACID FORMUL SAA C9 H10 O3 RESIDUE SAB 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N4' H4'1 H4'2 CONECT N4' 3 C4' HN41 HN42 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HN31 1 N3S CONECT HN32 1 N3S END HET SAB 35 HETNAM SAB 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE FORMUL SAB C11 H17 N3 O3 S1 RESIDUE SAC 19 CONECT C1A 3 C2A OAC N CONECT C2A 4 C1A H2A1 H2A2 H2A3 CONECT OAC 1 C1A CONECT N 3 C1A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG END HET SAC 19 HETNAM SAC N-ACETYL-SERINE FORMUL SAC C5 H9 N1 O4 RESIDUE SAD 70 CONECT PA 4 O1A O2A O5B C3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3 4 PA PN H31 H32 CONECT PN 4 C3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N SE1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N SE1N HN5 CONECT SE1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT HN5 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET SAD 70 HETNAM SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCL HETNAM 2 SAD EOTIDE FORMUL SAD C20 H27 N7 O13 P2 Se1 RESIDUE SAE 68 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N SE1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N SE1N HN5 CONECT SE1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A xxCONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT HN5 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET SAE 68 HETNAM SAE SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE FORMUL SAE C19 H25 N7 O14 P2 Se1 RESIDUE SAF 27 CONECT C1 3 C6 C40 H1 CONECT C3 3 C4 C40 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 H4 CONECT N2 3 C7 C8 C9 CONECT C7 4 N2 H7C1 H7C2 H7C3 CONECT C8 4 N2 H8C1 H8C2 H8C3 CONECT C9 4 N2 C10 C40 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C40 3 C1 C3 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SAF 27 HETNAM SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL FORMUL SAF C10 H15 N1 O1 RESIDUE SAG 39 CONECT F3 1 C3 CONECT C3 3 F3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O8 H7C1 H7C2 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C15 CONECT C15 3 C12 N16 H15 CONECT N16 2 C15 C17 CONECT C17 4 N16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 H211 H212 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 N21 CONECT H212 1 N21 END HET SAG 39 HETSYN SAG SAFINAMIDE HETNAM SAG (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] FORMUL SAG C17 H17 F1 N2 O2 RESIDUE SAH 46 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAH 46 HETNAM SAH S-ADENOSYL-L-HOMOCYSTEINE FORMUL SAH C14 H20 N6 O5 S1 RESIDUE SAI 46 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SE HG1 HG2 CONECT SE 2 CG C5' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5' 4 SE C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAI 46 HETNAM SAI S-ADENOSYL-L-HOMOSELENOCYSTEINE FORMUL SAI C14 H20 N6 O5 Se1 RESIDUE SAK 35 CONECT CAG 3 CAE CAR HAG CONECT CAE 3 CAG CAO HAE CONECT CAO 3 CAE OAC CAF CONECT OAC 2 CAO HOAC CONECT CAF 3 CAO CAH HAF CONECT CAH 3 CAF CAR HAH CONECT CAR 3 CAG CAH CAU CONECT CAU 4 CAR OAM CAK HAU CONECT OAM 2 CAU CAS CONECT CAK 4 CAU CAN HAK HAKA CONECT CAN 3 CAK OAB CAT CONECT OAB 1 CAN CONECT CAT 3 CAN CAS CAQ CONECT CAS 3 OAM CAT CAJ CONECT CAJ 3 CAS CAP HAJ CONECT CAP 3 CAJ OAL CAI CONECT OAL 2 CAP CAA CONECT CAA 4 OAL HAA HAAA HAAB CONECT CAI 3 CAP CAQ HAI CONECT CAQ 3 CAT CAI OAD CONECT OAD 2 CAQ HOAD CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAU 1 CAU CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HOAD 1 OAD END HET SAK 35 HETSYN SAK sakuranetin HETNAM SAK (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydr HETNAM 2 SAK o-4H-chromen-4-one FORMUL SAK C16 H14 O5 RESIDUE SAL 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET SAL 16 HETSYN SAL SALICYLIC ACID HETNAM SAL 2-HYDROXYBENZOIC ACID FORMUL SAL C7 H6 O3 RESIDUE SAM 49 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 3 CG CE C5' CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAM 49 HETNAM SAM S-ADENOSYLMETHIONINE FORMUL SAM C15 H22 N6 O5 S1 RESIDUE SAN 19 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S HN21 HN22 CONECT O1 1 S CONECT O2 1 S CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET SAN 19 HETNAM SAN SULFANILAMIDE FORMUL SAN C6 H8 N2 O2 S1 RESIDUE SAP 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAP 47 HETNAM SAP ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE FORMUL SAP C10 H16 N5 O12 P3 S1 RESIDUE SAQ 32 CONECT N1 3 C6 C2 HN1 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N12 C9 CONECT C10 3 C4 C9 H10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 N14 N15 CONECT C2 3 N1 N3 H2 CONECT C9 3 C8 C10 N14 CONECT N14 2 C13 C9 CONECT N15 3 C13 C25 HN15 CONECT O16 1 C6 CONECT C25 4 N15 C11 H25 H25A CONECT C11 3 C25 S1 C14 CONECT S1 2 C11 C12 CONECT C12 3 S1 C131 H9 CONECT C131 3 C12 C14 H101 CONECT C14 3 C11 C131 H11 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H2 1 C2 CONECT HN15 1 N15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H9 1 C12 CONECT H101 1C131 CONECT H11 1 C14 END HET SAQ 32 HETSYN SAQ 2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g HETSYN 2 SAQ ]quinazolin-8-one HETNAM SAQ 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4 HETNAM 2 SAQ ,5-g]quinazolin-8-one FORMUL SAQ C14 H11 N5 O1 S1 RESIDUE SAR 13 CONECT N 3 CA CN H CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HN1 HN2 HN3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HXT 1 OXT END HET SAR 13 HETNAM SAR SARCOSINE FORMUL SAR C3 H7 N1 O2 RESIDUE SAS 42 CONECT C1 3 C2 N1 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 H5 CONECT N1 2 C1 C5 CONECT N2 3 C1 S1 HN2 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 2 C9 N4 CONECT N4 2 N3 C12 CONECT C12 3 N4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C14 O4 O5 CONECT O3 2 C15 HO3 CONECT O4 1 C18 CONECT O5 2 C18 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET SAS 42 HETSYN SAS SULFASALAZINE HETNAM SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO) HETNAM 2 SAS BENZOIC ACID FORMUL SAS C18 H14 N4 O5 S1 RESIDUE SAT 12 CONECT O5 1 S1 CONECT S1 4 O5 O3 O4 C2 CONECT O3 1 S1 CONECT O4 2 S1 HO4 CONECT C2 4 S1 C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET SAT 12 HETNAM SAT sulfoacetic acid FORMUL SAT C2 H4 O5 S1 RESIDUE SAU 39 CONECT N 3 C10 C12 C25 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C3 CONECT C2 3 O2 C3 C4 CONECT O2 2 C1 C2 CONECT C3 3 O1 C2 C7 CONECT O3 2 C20 C23 CONECT C4 3 C2 C5 H4 CONECT O4 2 C21 C23 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C10 CONECT C7 3 C3 C6 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C15 H9 CONECT C10 3 N C6 C15 CONECT C12 3 N C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C18 CONECT C15 3 C9 C10 C14 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 O3 C19 C21 CONECT C21 3 O4 C13 C20 CONECT C23 4 O3 O4 H23 H23A CONECT C25 4 N H25 H25A H25B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET SAU 39 HETSYN SAU Sanguinarine HETNAM SAU 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phe HETNAM 2 SAU nanthridin-13-ium FORMUL SAU C20 H14 N1 O4 1+ RESIDUE SAV 52 CONECT N1 3 C4 C5 HN1 CONECT N3 3 C8 C9 HN3 CONECT C4 3 N1 C17 C3 CONECT C5 3 N1 N2 N6 CONECT C6 3 C7 N2 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 N6 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 N4 CONECT C15 3 C12 N5 C16 CONECT C17 3 C4 C18 H17 CONECT C20 3 C2 C18 O3 CONECT C21 4 O3 H21 H21A H21B CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 C20 O1 C3 CONECT C3 3 C4 C2 H3 CONECT N2 2 C5 C6 CONECT C9 3 N3 C10 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C15 C11 CONECT C14 4 C13 H14 H14A H14B CONECT N4 2 C13 N5 CONECT N5 3 C15 N4 HN5 CONECT C16 3 C15 C9 H16 CONECT N6 2 C5 C8 CONECT C18 3 C17 C20 O2 CONECT O2 2 C18 C19 CONECT C19 4 O2 H19 H19A H19B CONECT O3 2 C20 C21 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET SAV 52 HETNAM SAV N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyp HETNAM 2 SAV henyl)pyrimidine-2,4-diamine FORMUL SAV C21 H22 N6 O3 RESIDUE SAW 84 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 O39 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 4 N21 H23 H23A H23B CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 S36 HN34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT O39 2 C5 HO39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT HO39 1 O39 END HET SAW 84 HETNAM SAW (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl] HETNAM 2 SAW sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]de HETNAM 3 SAW cane-1-carboxamide FORMUL SAW C31 H45 N3 O4 S1 RESIDUE SAX 53 CONECT C1 3 C2 C6 C19 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT O2 2 C6 C7 CONECT C3 3 C2 C4 H3 CONECT O3 1 C19 CONECT C4 3 C3 C5 H4 CONECT O4 2 C19 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O2 C5 CONECT C7 4 O2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C1 O3 O4 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET SAX 53 HETNAM SAX 2-(dodecyloxy)-6-hydroxybenzoic acid FORMUL SAX C19 H30 O4 RESIDUE SAY 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' CAA H1' CONECT CAA 3 C1' CAB CAF CONECT CAB 3 CAA CAC HAB CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAG CAC CONECT CAG 3 CAD OAH HAG CONECT CAC 3 CAB CAD OAR CONECT OAR 2 CAC HAR CONECT OAH 1 CAG xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAR 1 OAR END HET SAY 36 HETSYN SAY 2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHO HETSYN 2 SAY SPHATE HETNAM SAY [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)o HETNAM 2 SAY xolan-2-yl]methyl dihydrogen phosphate FORMUL SAY C12 H15 O8 P1 RESIDUE SAZ 41 CONECT C01 4 C02 C03 N35 H01 CONECT C02 4 C01 C05 H021 H022 CONECT C03 4 C01 C07 H031 H032 CONECT C05 3 C02 C25 H05 CONECT C07 4 C03 C25 H071 H072 CONECT C08 3 C09 C13 H08 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N35 H101 H102 CONECT C13 3 C08 C16 C17 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT C25 3 C05 C07 C26 CONECT C26 4 C25 H261 H262 H263 CONECT N35 4 C01 C10 C36 H35 CONECT C36 4 N35 H361 H362 H363 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET SAZ 41 HETSYN SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE HETNAM SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA HETNAM 2 SAZ MINIUM FORMUL SAZ C14 H26 N1 1+ RESIDUE SB 1 END HET SB 1 HETNAM SB ANTIMONY (III) ION FORMUL SB Sb1 3+ RESIDUE SB0 48 CONECT F8 1 C2 CONECT C2 3 F8 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C7 3 C5 N9 C12 CONECT N9 2 C7 C10 CONECT C10 3 N9 N11 H5 CONECT N11 3 C10 C19 C12 CONECT C19 4 N11 C20 C24 H6 CONECT C20 4 C19 C21 H7 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 4 C21 O25 C23 H11 CONECT O25 2 C22 H12 CONECT C23 4 C22 C24 H13 H14 CONECT C24 4 C19 C23 H15 H16 CONECT C12 3 C7 N11 C13 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 O26 N16 CONECT O26 2 C15 C27 CONECT C27 4 O26 H17 H18 H19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H20 CONECT C18 3 C13 C17 H21 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C10 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 O25 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C17 CONECT H21 1 C18 END HET SB0 48 HETNAM SB0 trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl) HETNAM 2 SB0 -1H-imidazol-1-yl]cyclohexanol FORMUL SB0 C20 H21 F1 N4 O2 RESIDUE SB1 70 CONECT N1 3 C2 C21 C25 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 C26 C27 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 C7 CONECT C7 3 O6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 O19 O20 C21 CONECT O20 1 C20 CONECT C21 4 N1 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N1 C24 H251 H252 CONECT C26 4 C4 H261 H262 H263 CONECT C27 4 C4 H271 H272 H273 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET SB1 70 HETNAM SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBIC HETNAM 2 SB1 YCLO[19.4.0] PENTACOSANE FORMUL SB1 C24 H39 N1 O6 RESIDUE SB2 43 CONECT O2 1 S1 CONECT C1 4 S1 H11 H12 H13 CONECT S1 3 O2 C1 CA3 CONECT CA1 3 CA2 CA6 HA1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 S1 CA2 CA4 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 CC2 CONECT NB1 2 CB2 CB6 CONECT CB2 3 NB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 CC5 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 NB1 CB5 HB6 CONECT NC1 3 CC2 CC5 HN1 CONECT CC2 3 CA6 NC1 NC3 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 CC5 CD6 CONECT CC5 3 CB4 NC1 CC4 CONECT CD1 3 CD2 CD6 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 FD3 CONECT CD4 3 CD3 CD5 HD4 CONECT CD5 3 CD4 CD6 HD5 CONECT CD6 3 CC4 CD1 CD5 CONECT FD3 1 CD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HN1 1 NC1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD4 1 CD4 CONECT HD5 1 CD5 END HET SB2 43 HETNAM SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H- HETNAM 2 SB2 IMIDAZOL-4-YL]-PYRIDINE FORMUL SB2 C21 H16 F1 N3 O1 S1 RESIDUE SB3 68 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C15 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET SB3 68 HETNAM SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)- HETNAM 2 SB3 2-PIPERIDINE CARBOXYLATE FORMUL SB3 C28 H35 N1 O4 RESIDUE SB4 44 CONECT CA1 4 CA2 CA6 H11 H12 CONECT CA2 4 CA1 NA3 H21 H22 CONECT NA3 3 CA2 CA4 HN3 CONECT CA4 4 NA3 CA5 H41 H42 CONECT CA5 4 CA4 CA6 H51 H52 CONECT CA6 4 CA1 CA5 ND1 H6 CONECT CB1 3 CB2 CB6 HB1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 FB7 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CD4 CONECT FB7 1 CB3 CONECT CC1 3 CC2 CC6 HC1 CONECT CC2 3 CC1 NC3 CD5 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 NC5 NC7 CONECT NC5 2 CC4 CC6 CONECT CC6 3 CC1 NC5 HC6 CONECT NC7 3 CC4 HN71 HN72 CONECT ND1 3 CA6 CD2 CD5 CONECT CD2 3 ND1 ND3 H2 CONECT ND3 2 CD2 CD4 CONECT CD4 3 CB6 ND3 CD5 CONECT CD5 3 CC2 ND1 CD4 CONECT H11 1 CA1 CONECT H12 1 CA1 CONECT H21 1 CA2 CONECT H22 1 CA2 CONECT HN3 1 NA3 CONECT H41 1 CA4 CONECT H42 1 CA4 CONECT H51 1 CA5 CONECT H52 1 CA5 CONECT H6 1 CA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HC1 1 CC1 CONECT HC6 1 CC6 CONECT HN71 1 NC7 CONECT HN72 1 NC7 CONECT H2 1 CD2 END HET SB4 44 HETSYN SB4 SB220025 HETNAM SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIM HETNAM 2 SB4 IDINYL)-IMIDAZOLE FORMUL SB4 C18 H19 F1 N6 RESIDUE SB5 39 CONECT FA1 1 CA2 CONECT CA1 3 CA2 CA6 HCA1 CONECT CA2 3 FA1 CA1 CA3 CONECT CA3 3 CA2 CA4 HCA3 CONECT CA4 3 CA3 CA5 HCA4 CONECT CA5 3 CA4 CA6 CC3 CONECT CA6 3 CA1 CA5 HCA6 CONECT CB1 3 NB2 CB6 HCB1 CONECT NB2 2 CB1 CB3 CONECT CB3 3 NB2 NB4 NB7 CONECT NB4 2 CB3 CB5 CONECT CB5 3 NB4 CB6 CC2 CONECT CB6 3 CB1 CB5 HCB6 CONECT NB7 3 CB3 HN71 HN72 CONECT NC1 3 CC2 CC5 CD1 CONECT CC2 3 CB5 NC1 CC3 CONECT CC3 3 CA5 CC2 NC4 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC1 NC4 HCC5 CONECT CD1 4 NC1 CE1 HCD1 HCD2 CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 HC21 HC22 CONECT CE3 4 CE1 CE2 HC31 HC32 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCB1 1 CB1 CONECT HCB6 1 CB6 CONECT HN71 1 NB7 CONECT HN72 1 NB7 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD1 CONECT HCE1 1 CE1 CONECT HC21 1 CE2 CONECT HC22 1 CE2 CONECT HC31 1 CE3 CONECT HC32 1 CE3 END HET SB5 39 HETNAM SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIM HETNAM 2 SB5 IDINYL)IMIDAZOLE FORMUL SB5 C17 H16 F1 N5 RESIDUE SB6 38 CONECT FA1 1 CA2 CONECT CA1 3 CA2 CA6 HCA1 CONECT CA2 3 FA1 CA1 CA3 CONECT CA3 3 CA2 CA4 HCA3 CONECT CA4 3 CA3 CA5 HCA4 CONECT CA5 3 CA4 CA6 CC3 CONECT CA6 3 CA1 CA5 HCA6 CONECT CB1 3 NB2 CB6 HCB1 CONECT NB2 2 CB1 CB3 CONECT CB3 3 NB2 CB4 HCB3 CONECT CB4 3 CB3 CB5 HCB4 CONECT CB5 3 CB4 CB6 CC2 CONECT CB6 3 CB1 CB5 HCB6 CONECT NC1 3 CC2 CC5 CD1 CONECT CC2 3 CB5 NC1 CC3 CONECT CC3 3 CA5 CC2 NC4 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC1 NC4 HCC5 CONECT CD1 4 NC1 CE1 HCD1 HCD2 CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 HE21 HE22 CONECT CE3 4 CE1 CE2 HE31 HE32 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCB1 1 CB1 CONECT HCB3 1 CB3 CONECT HCB4 1 CB4 CONECT HCB6 1 CB6 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD1 CONECT HCE1 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE31 1 CE3 CONECT HE32 1 CE3 END HET SB6 38 HETSYN SB6 SB216995; PYRIDINYLIMIDAZOLE HETNAM SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)- HETNAM 2 SB6 IMIDAZOLE FORMUL SB6 C18 H16 F1 N3 RESIDUE SB7 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C11 4 C8 N14 H111 H112 CONECT N14 3 C11 O22 C24 CONECT O22 2 N14 H22 CONECT C24 4 N14 O25 H241 H242 CONECT O25 2 C24 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 O22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET SB7 28 HETSYN SB7 SB-485345 HETNAM SB7 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL FORMUL SB7 C10 H15 N1 O2 RESIDUE SB8 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O24 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O24 2 C4 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 N29 H261 H262 CONECT N29 3 C26 O32 C34 CONECT O32 2 N29 H32 CONECT C34 3 N29 O35 H34 CONECT O35 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H32 1 O32 CONECT H34 1 C34 END HET SB8 36 HETSYN SB8 SB-543668 HETNAM SB8 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE FORMUL SB8 C16 H15 N1 O4 RESIDUE SB9 28 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 N18 H151 H152 CONECT N18 3 C15 O21 C23 CONECT O21 2 N18 H21 CONECT C23 3 N18 O24 H23 CONECT O24 1 C23 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 O21 CONECT H23 1 C23 END HET SB9 28 HETSYN SB9 SB-505684 HETNAM SB9 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE FORMUL SB9 C10 H14 N2 O2 RESIDUE SBA 65 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C7 4 C1 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O27 N10 CONECT O27 1 C9 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C19 H11 CONECT C12 3 C11 N13 O28 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C23 H14 CONECT C15 4 C14 O29 C16 H15 CONECT C23 4 C14 C24 H231 H232 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C19 4 C11 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT O28 1 C12 CONECT O29 2 C15 HOT CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT HND 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HOT 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SBA 65 HETNAM SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKE HETNAM 2 SBA TONE FORMUL SBA C22 H36 N2 O5 RESIDUE SBB 47 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 S14 CONECT C04 3 C03 C05 HC4 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 HN9 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 C25 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT S14 4 C03 N15 O16 O17 CONECT N15 3 S14 H151 H152 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 3 C19 C20 H18 CONECT C19 3 C18 N21 H19 CONECT C20 3 C18 C22 C23 CONECT N21 3 C19 C22 H21 CONECT C22 3 C20 N21 C24 CONECT C23 3 C20 C25 H23 CONECT C24 3 C22 C26 H24 CONECT C25 3 C11 C23 C26 CONECT C26 3 C24 C25 H26 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC4 1 C04 CONECT HC5 1 C05 CONECT HN9 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET SBB 47 HETNAM SBB N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE FORMUL SBB C19 H21 N3 O3 S1 RESIDUE SBC 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S22 CONECT N7 3 C3 C8 N11 CONECT C8 3 N7 C9 C12 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 N11 C19 CONECT N11 2 N7 C10 CONECT C12 3 C8 C15 C16 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 N17 CONECT C16 3 C12 N18 H16 CONECT N17 3 C15 N18 H17 CONECT N18 2 C16 N17 CONECT C19 3 C10 N20 O21 CONECT N20 3 C19 H201 H202 CONECT O21 1 C19 CONECT S22 4 C6 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 N25 CONECT H252 1 N25 END HET SBC 37 HETSYN SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZ HETSYN 2 SBC OLE-3-CARBOXYLIC ACID AMIDE HETNAM SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]I HETNAM 2 SBC NDAZOLE-3-CARBOXAMIDE FORMUL SBC C15 H12 N6 O3 S1 RESIDUE SBD 48 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA O3 HB2 HB3 CONECT O3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N13 3 C12 C14 HN3 CONECT C12 4 N13 C11 B H12 CONECT C11 4 C12 C1 H111 H112 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT B 4 O3 C12 O1 O2 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H161 H162 H163 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET SBD 48 HETNAM SBD D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE FORMUL SBD C17 H22 B1 N2 O6 1- RESIDUE SBE 11 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD HE3 CONECT CZ1 4 OE1 CZ2 HZ12 HZ13 CONECT CZ2 4 OE2 CZ1 HZ22 HZ23 CONECT HE3 1 OE3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 END HET SBE 11 HETNAM SBE 1,3,2-DIOXABOROLAN-2-OL FORMUL SBE C2 H5 B1 O3 RESIDUE SBF 86 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C39 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 4 N21 H23 H23A H23B CONECT C24 3 N25 O38 C39 CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 S36 HN34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT C39 4 C9 C24 H39 H39A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT H39 1 C39 CONECT H39A 1 C39 END HET SBF 86 HETNAM SBF N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino HETNAM 2 SBF )octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ac HETNAM 3 SBF etamide FORMUL SBF C32 H47 N3 O3 S1 RESIDUE SBG 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 1 P1 CONECT P1 4 OG O2 O1 C1 CONECT O1 2 P1 H1 CONECT C1 4 P1 H1C1 H1C2 H1C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET SBG 21 HETNAM SBG O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE FORMUL SBG C4 H10 N1 O5 P1 RESIDUE SBH 29 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P1 4 O1 O2 O3 O4 CONECT O4 2 P1 P2 CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT P2 4 O4 O5 O6 O7 CONECT O7 2 P2 C1 CONECT C1 4 O7 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 O8 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 BR1 H51 H52 CONECT O8 2 C3 HO8 CONECT BR1 1 C5 xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 xxCONECT HO6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO8 1 O8 END HET SBH 29 HETNAM SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE FORMUL SBH C5 H13 Br1 O8 P2 RESIDUE SBI 26 CONECT C1 3 F1 C2 C11 CONECT F1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C10 CONECT O1 2 C4 C5 CONECT C5 4 O1 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 N1 C10 CONECT C9 3 C7 O3 N2 CONECT O3 1 C9 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O2 N1 CONECT O2 1 C8 CONECT N1 3 C7 C8 HN1 CONECT C10 3 C4 C7 C11 CONECT C11 3 C1 C10 H11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H11 1 C11 END HET SBI 26 HETNAM SBI SORBINIL FORMUL SBI C11 H9 F1 N2 O3 RESIDUE SBL 48 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA O3 HB2 HB3 CONECT O3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N13 3 C12 C14 HN3 CONECT C12 4 N13 C11 B H12 CONECT C11 4 C12 C1 H111 H112 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT B 4 O3 C12 O1 O2 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H161 H162 H163 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET SBL 48 HETNAM SBL L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE FORMUL SBL C17 H22 B1 N2 O6 1- RESIDUE SBN 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 O1 O2 C7 CONECT O1 1 S CONECT O2 1 S CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C7 C11 H12 CONECT N2 1 C13 CONECT C13 2 C3 N2 CONECT N1 3 C2 HN11 HN12 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C11 H151 H152 H153 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET SBN 34 HETNAM SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE FORMUL SBN C15 H14 N2 O2 S1 RESIDUE SBO 7 CONECT SB 3 O1 O2 O3 CONECT O1 2 SB H11 CONECT O2 2 SB H21 CONECT O3 2 SB H31 CONECT H11 1 O1 CONECT H21 1 O2 CONECT H31 1 O3 END HET SBO 7 HETNAM SBO TRIHYDROXYANTIMONITE(III) FORMUL SBO H3 O3 Sb1 RESIDUE SBP 28 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT CZ3 4 OE3 CZ2 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 4 CZ1 CQ HH2 HH3 CONECT CQ 4 CH NI HQ2 HQ3 CONECT NI 3 CQ CK HI CONECT CK 3 NI NL1 NL2 CONECT NL1 3 CK HL11 HL12 CONECT NL2 3 CK HL21 HL22 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HI 1 NI CONECT HL11 1 NL1 CONECT HL12 1 NL1 CONECT HL21 1 NL2 CONECT HL22 1 NL2 END HET SBP 28 HETNAM SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE FORMUL SBP C6 H15 B1 N3 O3 1+ RESIDUE SBR 47 CONECT C01 4 C02 N17 HC11 HC12 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 HC31 HC32 CONECT N04 3 C03 C05 HN4 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C12 CONECT C08 3 C07 C09 HC8 CONECT C09 3 C08 C10 HC9 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT S13 4 C10 O14 O15 NP6 CONECT O14 1 S13 CONECT O15 1 S13 CONECT NP6 3 S13 HN61 HN62 CONECT N17 3 C01 C18 C20 CONECT C18 3 N17 C19 H18 CONECT C19 3 C18 C25 H19 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C20 C24 CONECT C26 4 C02 H261 H262 H263 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC2 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HN4 1 N04 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN61 1 NP6 CONECT HN62 1 NP6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SBR 47 HETNAM SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM HETNAM 2 SBR IDE FORMUL SBR C19 H21 N3 O3 S1 RESIDUE SBS 47 CONECT C01 4 C02 NP7 HC11 HC12 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 HC31 HC32 CONECT N04 3 C03 C05 HN4 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C12 CONECT C08 3 C07 C09 HC8 CONECT C09 3 C08 C10 HC9 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT S13 4 C10 O14 O15 NP6 CONECT O14 1 S13 CONECT O15 1 S13 CONECT NP6 3 S13 HN61 HN62 CONECT NP7 3 C01 C18 C20 CONECT C18 3 NP7 C19 H18 CONECT C19 3 C18 C25 H19 CONECT C20 3 NP7 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C20 C24 CONECT C26 4 C02 H261 H262 H263 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC2 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HN4 1 N04 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN61 1 NP6 CONECT HN62 1 NP6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SBS 47 HETNAM SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM HETNAM 2 SBS IDE FORMUL SBS C19 H21 N3 O3 S1 RESIDUE SBT 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 OH H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT OH 2 C2 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO 1 OH END HET SBT 15 HETNAM SBT 2-BUTANOL FORMUL SBT C4 H10 O1 RESIDUE SBU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET SBU 14 HETNAM SBU SEC-BUTYL GROUP FORMUL SBU C4 H10 RESIDUE SBW 35 CONECT O04 1 S01 CONECT S01 4 O04 O03 N02 C16 CONECT O03 1 S01 CONECT N02 3 S01 H1 H2 CONECT C16 3 S01 C15 C17 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C13 H6 CONECT C13 3 C14 C18 C12 CONECT C12 3 C13 O02 N01 CONECT O02 1 C12 CONECT N01 3 C12 C11 H7 CONECT C11 4 N01 C09 H8 H9 CONECT C09 3 C11 C08 C10 CONECT C08 3 C09 C07 H10 CONECT C07 3 C08 C06 H11 CONECT C06 3 C07 C05 H12 CONECT C05 3 C06 O01 C10 CONECT O01 2 C05 H13 CONECT C10 3 C09 C05 H14 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 N01 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C08 CONECT H11 1 C07 CONECT H12 1 C06 CONECT H13 1 O01 CONECT H14 1 C10 END HET SBW 35 HETNAM SBW N-(3-hydroxybenzyl)-4-sulfamoylbenzamide FORMUL SBW C14 H14 N2 O4 S1 RESIDUE SBX 74 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C15 C25 C29 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C24 C28 H291 H292 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET SBX 74 HETNAM SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOX HETNAM 2 SBX YPENTYL)-2-PIPERIDINE CARBOXYLATE FORMUL SBX C28 H41 N1 O4 RESIDUE SBY 59 CONECT O22 1 S19 CONECT S19 4 O22 O20 O21 C18 CONECT O20 1 S19 CONECT O21 1 S19 CONECT C18 4 S19 H181 H182 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT C17 4 C18 H171 H172 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT C16 4 C17 H161 H162 N13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT N13 4 C16 C15 C14 C12 CONECT C15 4 N13 H153 H152 H151 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT C14 4 N13 H143 H142 H141 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT C12 4 N13 H121 H122 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT C11 4 C12 H111 H112 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT C10 4 C11 H101 H102 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT C9 4 C10 H91 H92 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT C8 4 C9 H81 H82 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT C7 4 C8 H71 H72 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT C6 4 C7 H61 H62 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT C5 4 C6 H51 H52 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT C4 4 C5 H41 H42 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT C3 4 C4 H31 H32 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT C2 4 C3 H21 H22 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT C1 4 C2 H13 H12 H11 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 END HET SBY 59 HETNAM SBY 3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE FORMUL SBY C17 H37 N1 O3 S1 RESIDUE SBZ 30 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT CZ3 4 OE3 CZ2 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 3 CZ1 CQ1 CQ2 CONECT CQ1 3 CH CI1 HQ1 CONECT CQ2 3 CH CI2 HQ2 CONECT CI1 3 CQ1 CK HI1 CONECT CI2 3 CQ2 CK HI2 CONECT CK 3 CI1 CI2 CL CONECT CL 3 CK NM1 NM2 CONECT NM1 3 CL HM12 HM13 CONECT NM2 3 CL HM22 HM23 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HM12 1 NM1 CONECT HM13 1 NM1 CONECT HM22 1 NM2 CONECT HM23 1 NM2 END HET SBZ 30 HETNAM SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE FORMUL SBZ C10 H14 B1 N2 O3 1+ RESIDUE SC 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 S2P OP3 CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET SC 34 HETNAM SC 2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE FORMUL SC C9 H14 N3 O6 P1 S1 RESIDUE SC0 59 CONECT CAA 4 CAM HAA1 HAA2 HAA3 CONECT CAM 4 CAA CAS HAM1 HAM2 CONECT CAS 4 CAM CAU HAS1 HAS2 CONECT CAU 4 CAS CAO HAU1 HAU2 CONECT CAO 4 CAU CAI HAO1 HAO2 CONECT CAI 3 CAO CAK HAI CONECT CAK 3 CAI CAQ HAK CONECT CAQ 4 CAK CAW HAQ1 HAQ2 CONECT CAW 4 CAQ PAX PAY CAR CONECT PAX 4 CAW OAE OAF OAC CONECT OAE 2 PAX HAE CONECT OAF 2 PAX HAF CONECT OAC 1 PAX CONECT PAY 4 CAW OAG OAH OAD CONECT OAG 2 PAY HAG CONECT OAH 2 PAY HAH CONECT OAD 1 PAY CONECT CAR 4 CAW CAL HAR1 HAR2 CONECT CAL 3 CAR CAJ HAL CONECT CAJ 3 CAL CAP HAJ CONECT CAP 4 CAJ CAV HAP1 HAP2 CONECT CAV 4 CAP CAT HAV1 HAV2 CONECT CAT 4 CAV CAN HAT1 HAT2 CONECT CAN 4 CAT CAB HAN1 HAN2 CONECT CAB 4 CAN HAB1 HAB2 HAB3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB xxCONECT HAE 1 OAE xxCONECT HAF 1 OAF xxCONECT HAG 1 OAG xxCONECT HAH 1 OAH END HET SC0 59 HETNAM SC0 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC AC HETNAM 2 SC0 ID) FORMUL SC0 C17 H34 O6 P2 RESIDUE SC1 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 P2 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 C8 O11 O12 O13 CONECT O11 2 P2 H11 CONECT O12 1 P2 CONECT O13 2 P2 H13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 xxCONECT H11 1 O11 xxCONECT H13 1 O13 END HET SC1 41 HETNAM SC1 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H HETNAM 2 SC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID FORMUL SC1 C10 H16 O13 P2 RESIDUE SC2 19 CONECT C 3 CA OXT O CONECT CB 4 CA SG HBC1 HBC2 CONECT CT 3 N OT CM CONECT CA 4 C CB N HA CONECT N 3 CT CA H2 CONECT OXT 2 C HXT CONECT O 1 C CONECT OT 1 CT CONECT CM 4 CT HMC1 HMC2 HMC3 CONECT SG 2 CB HSG CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HSG 1 SG END HET SC2 19 HETSYN SC2 (2R)-2-acetamido-3-sulfanyl-propanoic acid HETNAM SC2 N-ACETYL-L-CYSTEINE FORMUL SC2 C5 H9 N1 O3 S1 RESIDUE SC3 49 CONECT N1 3 C2 C6 C24 CONECT C2 3 N1 N3 O25 CONECT N3 3 C2 C4 C26 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O23 CONECT N7 3 C5 C8 C16 CONECT C8 3 N7 N9 N10 CONECT N9 2 C4 C8 CONECT N10 3 C8 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 4 C12 C14 H131 H132 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C16 4 N7 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 1 C6 CONECT C24 4 N1 H241 H242 H243 CONECT O25 1 C2 CONECT C26 4 N3 H261 H262 H263 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SC3 49 HETNAM SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURI HETNAM 2 SC3 NE-2,6-DIONE FORMUL SC3 C18 H23 N6 O2 1+ RESIDUE SC4 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT CL2 1 C16 CONECT CL3 1 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O1 2 C3 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C9 3 C10 C8 H9 CONECT O3 2 C6 C21 CONECT C21 4 O3 H211 H212 H213 CONECT C14 4 C11 O2 H141 H142 CONECT O2 2 C14 C15 CONECT C16 3 CL2 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL3 C19 C15 CONECT C15 3 O2 C16 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET SC4 44 HETNAM SC4 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO- HETNAM 2 SC4 PHENYL-OXYMETHYL]-BENZENE FORMUL SC4 C21 H17 Cl3 O3 RESIDUE SC5 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H71 H72 H73 CONECT C8 4 C4 C7 N3 H8 CONECT C9 4 C10 N2 H91 H92 CONECT C10 4 C9 O1 O2 H10 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT N1 3 C11 C15 HN1 CONECT C11 4 N1 N2 N3 H11 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C8 C11 HN3 CONECT C12 4 N4 C18 H121 H122 CONECT N4 3 C12 HN41 HN42 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C13 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET SC5 50 HETSYN SC5 SC45647 HETNAM SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLET HETNAM 2 SC5 HYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL FORMUL SC5 C18 H26 N4 O2 RESIDUE SC6 83 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N1 O1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C7 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N1 C10 C12 H11 CONECT C12 4 C11 O5 H121 H122 CONECT C30 4 C2 H301 H302 H303 CONECT C14 3 C4 N2 O2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O3 C27 H16 CONECT C17 4 C15 C19 H171 H172 CONECT O3 2 C16 HO3 CONECT C19 3 C17 C21 C25 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 F2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C19 C24 H25 CONECT F2 1 C22 CONECT F1 1 C24 CONECT C26 4 C18 C20 O4 H26 CONECT C18 4 C26 N3 H181 H182 CONECT N3 3 C18 C27 HN3 CONECT C20 4 C26 C27 H201 H202 CONECT C27 4 C16 N3 C20 H27 CONECT O4 2 C26 C31 CONECT C31 3 O4 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 4 O5 H371 H372 H373 CONECT O5 2 C12 C37 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET SC6 83 HETNAM SC6 N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)- HETNAM 2 SC6 4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETH HETNAM 3 SC6 YL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE FORMUL SC6 C34 H39 F2 N3 O5 RESIDUE SC7 83 CONECT F1 1 C21 CONECT F2 1 C23 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C2 N1 O1 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C8 4 N1 C12 H81 H82 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C6 H141 H142 H143 CONECT C15 3 C4 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C16 HN2 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 O3 C25 H17 CONECT O3 2 C17 HO3 CONECT C18 4 C16 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 C26 N3 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 O4 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N3 H291 H292 CONECT N3 3 C25 C29 HN3 CONECT O4 2 C27 C30 CONECT C30 4 O4 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN3 1 N3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET SC7 83 HETNAM SC7 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYP HETNAM 2 SC7 IPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISO HETNAM 3 SC7 PHTHALAMIDE FORMUL SC7 C31 H43 F2 N3 O4 RESIDUE SC8 38 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL25 CONECT C23 3 C11 C22 CL24 CONECT CL24 1 C23 CONECT CL25 1 C22 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET SC8 38 HETNAM SC8 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1 HETNAM 2 SC8 ,5-a]pyrimidin-7-amine FORMUL SC8 C18 H13 Cl2 N5 RESIDUE SC9 38 CONECT C01 3 N02 C05 H01 CONECT N02 3 C01 C03 C06 CONECT C03 3 N02 N04 C09 CONECT N04 2 C03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 N02 C07 H06 CONECT C07 3 C06 N08 C18 CONECT N08 2 C07 C09 CONECT C09 3 C03 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H17 CONECT C18 3 C07 C19 C23 CONECT C19 3 C18 C20 F24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT F24 1 C19 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SC9 38 HETNAM SC9 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a] HETNAM 2 SC9 pyrazin-8-amine FORMUL SC9 C18 H14 F1 N5 RESIDUE SCA 95 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HOB CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 HOM CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA H91 H92 H93 CONECT CP8 4 CPA H81 H82 H83 CONECT OP3 2 CP7 HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 H51 H52 CONECT CP4 4 CP5 CP3 H41 H42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 H21 H22 CONECT CP1 4 CP2 S H11 H12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 HOW CONECT O33 2 P3 HOX CONECT S 2 CP1 CS1 CONECT CS1 3 S OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOB 1 O11 xxCONECT HOM 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT H7 1 CP7 CONECT H91 1 CP9 CONECT H92 1 CP9 CONECT H93 1 CP9 CONECT H81 1 CP8 CONECT H82 1 CP8 CONECT H83 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT H51 1 CP5 CONECT H52 1 CP5 CONECT H41 1 CP4 CONECT H42 1 CP4 CONECT HN1 1 NP1 CONECT H21 1 CP2 CONECT H22 1 CP2 CONECT H11 1 CP1 CONECT H12 1 CP1 xxCONECT HOW 1 O32 xxCONECT HOX 1 O33 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HO4 1 OS4 END HET SCA 95 HETNAM SCA SUCCINYL-COENZYME A FORMUL SCA C25 H40 N7 O19 P3 S1 RESIDUE SCB 52 CONECT C1 4 O1 H11 H12A H13A CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 C18 CONECT C4 3 N1 O2 C5 CONECT O2 1 C4 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O3 C11 CONECT O3 2 C7 C10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 O4 O5 CONECT O4 1 C17 CONECT O5 2 C17 HO5 CONECT S1 2 C5 C18 CONECT C18 3 N1 S1 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SCB 52 HETNAM SCB 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PH HETNAM 2 SCB ENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BE HETNAM 3 SCB NZOIC ACID FORMUL SCB C24 H19 Cl1 N2 O5 S1 RESIDUE SCC 9 CONECT S 2 C1 HS1 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HS1 1 S END HET SCC 9 HETNAM SCC THIOETHYL GROUP FORMUL SCC C2 H6 S1 RESIDUE SCD 97 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 CPS HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CPS 4 CP1 CS1 HPS1 HPS2 CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H12 1 O12 xxCONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 xxCONECT H32 1 O32 xxCONECT H33 1 O33 CONECT HPS1 1 CPS CONECT HPS2 1 CPS CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HOS5 1 OS5 END HET SCD 97 HETNAM SCD SUCCINYL(CARBADETHIA)-COENZYME A FORMUL SCD C26 H42 N7 O19 P3 RESIDUE SCE 31 CONECT C01 3 N02 C05 C18 CONECT N02 3 C01 C03 C06 CONECT C03 3 N02 N04 C09 CONECT N04 2 C03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 N02 C07 H06 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 C03 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C01 H181 H182 H183 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SCE 31 HETNAM SCE 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8- HETNAM 2 SCE amine FORMUL SCE C13 H13 N5 RESIDUE SCF 38 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 F24 CONECT F24 1 C23 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET SCF 38 HETNAM SCF 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a HETNAM 2 SCF ]pyrimidin-7-amine FORMUL SCF C18 H14 F1 N5 RESIDUE SCG 51 CONECT O16 1 C10 CONECT C10 3 O16 C9 H10 CONECT C9 4 C10 C1 H91 H92 CONECT C1 4 C9 C6 C2 H1 CONECT C6 4 C1 C7 C5 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 H81 H82 CONECT C5 4 C6 O4 O11 H5 CONECT O4 2 C5 C3 CONECT C3 3 O4 C2 H3 CONECT C2 3 C1 C3 C12 CONECT C12 3 C2 O14 O13 CONECT O14 2 C12 C15 CONECT C15 4 O14 H151 H152 H153 CONECT O13 1 C12 CONECT O11 2 C5 C17 CONECT C17 4 O11 O22 C18 H17 CONECT O22 2 C17 C21 CONECT C21 4 O22 C23 C20 H21 CONECT C23 4 C21 O24 H231 H232 CONECT O24 2 C23 H24 CONECT C20 4 C21 O25 C19 H20 CONECT O25 2 C20 H25 CONECT C19 4 C20 O26 C18 H19 CONECT O26 2 C19 H26 CONECT C18 4 C17 C19 O27 H18 CONECT O27 2 C18 H27 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H25 1 O25 CONECT H19 1 C19 CONECT H26 1 O26 CONECT H18 1 C18 CONECT H27 1 O27 END HET SCG 51 HETSYN SCG SECOLOGANIN HETNAM SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXO HETNAM 2 SCG ETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE FORMUL SCG C17 H24 O10 RESIDUE SCH 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SCH 18 HETNAM SCH S-METHYL-THIO-CYSTEINE FORMUL SCH C4 H9 N1 O2 S2 RESIDUE SCI 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 S CONECT NH1 3 CZ HN11 HN12 CONECT S 2 CZ HS CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HS 1 S CONECT HO2 1 OT2 END HET SCI 25 HETNAM SCI L-THIOCITRULLINE FORMUL SCI C6 H13 N3 O2 S1 RESIDUE SCJ 38 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SCJ 38 HETNAM SCJ 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]p HETNAM 2 SCJ yrimidin-7-amine FORMUL SCJ C18 H14 Br1 N5 RESIDUE SCK 50 CONECT O13 1 C12 CONECT C12 3 O13 O14 C11 CONECT O14 2 C12 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 H201 H202 H203 CONECT C19 4 N17 H191 H192 H193 CONECT C18 4 N17 H181 H182 H183 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 C5 H61 H62 CONECT C5 3 C6 O7 O4 CONECT O7 1 C5 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C8 C9 C10 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SCK 50 HETSYN SCK SUCCINYLDICHOLINE HETNAM SCK 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIM HETNAM 2 SCK ETHYLETHANAMINIUM) FORMUL SCK C14 H30 N2 O4 2+ RESIDUE SCL 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 O2 CONECT C8 3 C9 O3 O4 CONECT C9 4 C8 H91 H92 H93 CONECT N1 3 C7 O3 HN1 CONECT O1 2 C2 HO1 CONECT O2 1 C7 CONECT O3 2 C8 N1 CONECT O4 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET SCL 23 HETNAM SCL ACETIC ACID SALICYLOYL-AMINO-ESTER FORMUL SCL C9 H9 N1 O4 RESIDUE SCM 47 CONECT O1 2 C2 C6 CONECT C2 4 O1 C2M C3 H2 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 O1B CONECT O5 2 C5 HO5 CONECT C6 4 O1 C5 O2B H6 CONECT O1B 2 C5 C7 CONECT O2B 2 C6 C12 CONECT C7 4 O1B C8 C12 H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 C8M HN8 CONECT C8M 4 N8 H8M1 H8M2 H8M3 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 N10 C11 H10 CONECT N10 3 C10 C1M HN1 CONECT C1M 4 N10 H1M1 H1M2 H1M3 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 O2B C7 C11 H12 CONECT H2 1 C2 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HN1 1 N10 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H12 1 C12 END HET SCM 47 HETSYN SCM ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101 HETNAM SCM SPECTINOMYCIN FORMUL SCM C14 H24 N2 O7 RESIDUE SCN 3 CONECT S 1 C CONECT C 2 S N CONECT N 1 C END HET SCN 3 HETNAM SCN THIOCYANATE ION FORMUL SCN C1 N1 S1 1- RESIDUE SCO 96 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 HC8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4 HC1 CONECT C2' 4 C1' O2 C3' HC2' CONECT O2 2 C2' H02 CONECT C3' 4 C2' O3 C4' HC3 CONECT O3 2 C3' P3 CONECT P3 4 O3 O7 O8 O9 CONECT O7 2 P3 H07 CONECT O8 2 P3 HO8 CONECT O9 1 P3 CONECT C4' 4 C3' O4 C5' HC4 CONECT O4 2 C1' C4' CONECT C5' 4 C4' O5 HC51 HC52 CONECT O5 2 C5' P1 CONECT P1 4 O5 O1' O2' O3' CONECT O1' 2 P1 H01 CONECT O2' 1 P1 CONECT O3' 2 P1 P2 CONECT P2 4 O3' O4' O5' O6' CONECT O4' 1 P2 CONECT O5' 2 P2 HO5 CONECT O6' 2 P2 C11 CONECT C11 4 O6' C12 H111 H112 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 O10 C9 H15 CONECT O10 2 C15 H10 CONECT C9 3 C15 O11 N8 CONECT O11 1 C9 CONECT N8 3 C9 C27 HN8 CONECT C27 4 N8 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 3 C26 O12 N34 CONECT O12 1 C25 CONECT N34 3 C25 C33 H34 CONECT C33 4 N34 C32 H331 H332 CONECT C32 4 C33 N31 H321 H322 CONECT N31 3 C32 C41 H31 CONECT C42 4 C41 C43 H421 H422 CONECT C41 3 N31 C42 O41 CONECT O41 1 C41 CONECT C43 4 C42 C44 H431 H432 CONECT C44 3 C43 O44 O45 CONECT O44 2 C44 H44 CONECT O45 1 C44 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT HC1 1 C1' CONECT HC2' 1 C2' CONECT H02 1 O2 CONECT HC3 1 C3' xxCONECT H07 1 O7 xxCONECT HO8 1 O8 CONECT HC4 1 C4' CONECT HC51 1 C5' CONECT HC52 1 C5' xxCONECT H01 1 O1' xxCONECT HO5 1 O5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H10 1 O10 CONECT HN8 1 N8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H34 1 N34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 N31 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 O44 END HET SCO 96 HETNAM SCO SUCCINAMIDE-COA FORMUL SCO C25 H41 N8 O19 P3 RESIDUE SCP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET SCP 38 HETSYN SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 SCP THYL]-N,O-CYCLOSERYLAMIDE FORMUL SCP C11 H16 N3 O7 P1 RESIDUE SCQ 38 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 C06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 C02 C07 H06 CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SCQ 38 HETNAM SCQ 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a HETNAM 2 SCQ ]pyridin-7-amine FORMUL SCQ C18 H14 Br1 N5 RESIDUE SCR 77 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C11 4 C12 O81 H111 H112 CONECT C12 4 C11 C13 O1 O10 CONECT C13 4 C12 C14 O91 H13 CONECT C14 4 C13 C15 O71 H14 CONECT C15 4 C14 C16 O10 H15 CONECT C16 4 C15 O51 H161 H162 CONECT O1 2 C1 C12 CONECT O2 2 C2 S2 CONECT O22 1 S2 CONECT O23 1 S2 CONECT O24 2 S2 H24 CONECT O3 2 C3 S3 CONECT O32 1 S3 CONECT O33 1 S3 CONECT O34 2 S3 H34 CONECT O4 2 C4 S4 CONECT O42 1 S4 CONECT O43 1 S4 CONECT O44 2 S4 H44 CONECT O5 2 C1 C5 CONECT O6 2 C6 S6 CONECT O62 1 S6 CONECT O63 1 S6 CONECT O64 2 S6 H64 CONECT O10 2 C12 C15 CONECT O51 2 C16 S14 CONECT O52 1 S14 CONECT O53 1 S14 CONECT O54 2 S14 H54 CONECT O71 2 C14 S13 CONECT O72 1 S13 CONECT O73 1 S13 CONECT O74 2 S13 H74 CONECT O81 2 C11 S11 CONECT O82 1 S11 CONECT O83 1 S11 CONECT O84 2 S11 H84 CONECT O91 2 C13 S12 CONECT O92 1 S12 CONECT O93 1 S12 CONECT O94 2 S12 H94 CONECT S2 4 O2 O22 O23 O24 CONECT S3 4 O3 O32 O33 O34 CONECT S4 4 O4 O42 O43 O44 CONECT S6 4 O6 O62 O63 O64 CONECT S11 4 O81 O82 O83 O84 CONECT S12 4 O91 O92 O93 O94 CONECT S13 4 O71 O72 O73 O74 CONECT S14 4 O51 O52 O53 O54 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 O24 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H64 1 O64 CONECT H54 1 O54 CONECT H74 1 O74 CONECT H84 1 O84 CONECT H94 1 O94 END HET SCR 77 HETNAM SCR SUCROSE OCTASULFATE FORMUL SCR C12 H22 O35 S8 RESIDUE SCS 21 CONECT N 3 CA HN H2 CONECT CA 4 N C CB H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG H3 H4 CONECT SG 2 CB SD CONECT SD 2 SG CZ CONECT CE 4 CZ H5 H6 H7 CONECT CZ 4 SD CE H8 H9 CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 N CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CE CONECT H6 1 CE CONECT H7 1 CE CONECT H8 1 CZ CONECT H9 1 CZ CONECT HXT 1 OXT CONECT H11 1 CA END HET SCS 21 HETNAM SCS 3-(ethyldisulfanyl)-L-alanine FORMUL SCS C5 H11 N1 O2 S2 RESIDUE SCT 34 CONECT O16 2 C12 H16 CONECT O18 2 C10 H18 CONECT O9 1 C11 CONECT O7 1 C6 CONECT N8 3 C17 C11 C2 CONECT N5 3 C11 C6 HN1 CONECT C1 4 C10 C13 C12 H1 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 H141 H142 CONECT C17 4 N8 C14 C13 C15 CONECT C13 4 C1 C17 C15 H13 CONECT C12 4 O16 C1 H121 H122 CONECT C11 3 O9 N8 N5 CONECT C15 4 C17 C13 H151 H152 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 H3C1 H3C2 H3C3 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HN1 1 N5 END HET SCT 34 HETNAM SCT (SOUTH)-METHANOCARBA-THYMIDINE FORMUL SCT C12 H16 N2 O4 RESIDUE SCU 31 CONECT O13 1 C12 CONECT C12 3 O13 C11 O14 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 C5 H61 H62 CONECT C5 3 C6 O4 H5 CONECT O4 1 C5 CONECT O14 2 C12 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 H201 H202 H203 CONECT C19 4 N17 H191 H192 H193 CONECT C18 4 N17 H181 H182 H183 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SCU 31 HETSYN SCU SUCCINYLMONOCHOLINE HETNAM SCU N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM FORMUL SCU C9 H18 N1 O3 1+ RESIDUE SCV 47 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C7 4 N2 C8 C9 HC7 CONECT C10 4 C12 O5 C11 HC01 CONECT C12 4 C10 C13 C14 HC21 CONECT C13 4 C12 H131 H132 H133 CONECT C5 4 C4 C6 HC51 HC52 CONECT N1 3 C2 HN11 HN12 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O5 2 C10 C8 CONECT C11 3 C10 O6 O7 CONECT C14 4 C12 H141 H142 H143 CONECT O6 2 C11 HO6 CONECT O7 1 C11 CONECT C6 3 C5 O3 N2 CONECT O3 1 C6 CONECT N2 3 C7 C6 HN2 CONECT O4 1 C8 CONECT C8 3 C7 O5 O4 CONECT C9 3 C7 O8 S CONECT O8 1 C9 CONECT S 2 C9 HS1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HS1 1 S END HET SCV 47 HETSYN SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE HETNAM SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC HETNAM 2 SCV APTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE FORMUL SCV C14 H22 N2 O8 S1 RESIDUE SCW 38 CONECT C01 3 N02 C05 BR24 CONECT N02 3 C01 C03 C06 CONECT C03 3 N02 N04 C09 CONECT N04 2 C03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 N02 C07 H06 CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 C03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SCW 38 HETNAM SCW 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a] HETNAM 2 SCW pyridin-8-amine FORMUL SCW C18 H14 Br1 N5 RESIDUE SCX 45 CONECT C01 3 C02 C05 C24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N25 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C11 C20 F27 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 F28 CONECT C24 4 C01 C26 H241 H242 CONECT N25 3 C16 H251 H252 CONECT C26 4 C24 H261 H262 H263 CONECT F27 1 C19 CONECT F28 1 C23 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SCX 45 HETNAM SCX N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl HETNAM 2 SCX )-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine FORMUL SCX C19 H17 F2 N7 RESIDUE SCY 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 3 SG OCD CE CONECT OCD 1 CD CONECT CE 4 CD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SCY 19 HETNAM SCY S-ACETYL-CYSTEINE FORMUL SCY C5 H9 N1 O3 S1 RESIDUE SCZ 45 CONECT C01 3 C02 C05 C24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT C24 4 C01 C25 C26 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C24 C25 H261 H262 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET SCZ 45 HETNAM SCZ 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1 HETNAM 2 SCZ ,5-a]pyrimidin-7-amine FORMUL SCZ C21 H19 N5 RESIDUE SD1 66 CONECT C1 4 C2 C6 H1 H1A CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 O9 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 C7 C8 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT O9 1 C4 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 N12 C13 CONECT N12 3 C2 C11 C14 CONECT C13 4 C11 H13 H13A H13B CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 N23 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 HN22 HN2A CONECT N23 3 C18 C24 HN23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O34 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 O30 CONECT C29 3 C24 C28 H29 CONECT O30 2 C28 C31 CONECT C31 4 O30 H31 H31A H31B CONECT O32 2 C27 C33 CONECT C33 4 O32 H33 H33A H33B CONECT O34 2 C26 C35 CONECT C35 4 O34 H35 H35A H35B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET SD1 66 HETNAM SD1 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4- HETNAM 2 SD1 oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide FORMUL SD1 C27 H31 N3 O5 RESIDUE SD2 62 CONECT CBE 4 SBD HBE1 HBE2 HBE3 CONECT SBD 2 CBE CBC CONECT CBC 4 SBD CBB HBC1 HBC2 CONECT CBB 4 CBC CAY HBB1 HBB2 CONECT CAY 4 CBB CAZ NAX HAY CONECT CAZ 3 CAY OBA NBF CONECT OBA 1 CAZ CONECT NBF 3 CAZ HBF1 HBF2 CONECT NAX 3 CAY CAS HAX CONECT CAS 3 NAX OAT CAR CONECT OAT 1 CAS CONECT CAR 4 CAS CAU NAQ HAR CONECT CAU 4 CAR CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV NAQ HAW1 HAW2 CONECT NAQ 3 CAR CAW CAG CONECT CAG 3 NAQ OAH CAF CONECT OAH 1 CAG CONECT CAF 4 CAG NAA CAI HAF CONECT NAA 3 CAF CAB HAA CONECT CAB 3 NAA OAC CAD CONECT OAC 1 CAB CONECT CAD 4 CAB SAE HAD1 HAD2 CONECT SAE 2 CAD HAE CONECT CAI 4 CAF CAJ HAI1 HAI2 CONECT CAJ 3 CAI CAK CAL CONECT CAK 3 CAJ CAM HAK CONECT CAM 3 CAK CAO HAM CONECT CAO 3 CAM OAP CAN CONECT OAP 2 CAO HAP CONECT CAN 3 CAO CAL HAN CONECT CAL 3 CAJ CAN HAL CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAY 1 CAY CONECT HBF1 1 NBF CONECT HBF2 1 NBF CONECT HAX 1 NAX CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAF 1 CAF CONECT HAA 1 NAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE 1 SAE CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAP 1 OAP CONECT HAN 1 CAN CONECT HAL 1 CAL END HET SD2 62 HETNAM SD2 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE FORMUL SD2 C21 H30 N4 O5 S2 RESIDUE SD3 18 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C H8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT OAD 2 ND2 HOAD CONECT OD1 1 CG CONECT ND2 3 CG OAD HND2 CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAD 1 OAD CONECT HND2 1 ND2 CONECT H8 1 O END HET SD3 18 HETNAM SD3 N-hydroxy-D-asparagine FORMUL SD3 C4 H8 N2 O4 RESIDUE SD4 18 CONECT C 3 O CA OXT CONECT N 3 CA H1 H2 CONECT O 2 C H4 CONECT CA 4 C N CB H5 CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB OD1 ND2 CONECT OAD 2 ND2 H8 CONECT OD1 1 CG CONECT ND2 3 CG OAD H9 CONECT OXT 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 O CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 OAD CONECT H9 1 ND2 END HET SD4 18 HETNAM SD4 N-hydroxy-L-asparagine FORMUL SD4 C4 H8 N2 O4 RESIDUE SD5 50 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C26 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 N07 H06 CONECT N07 2 C02 C06 CONECT C08 3 C05 C09 N13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N11 N20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N14 CONECT N13 2 C08 C12 CONECT N14 3 C12 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 N14 C18 H19 H19A CONECT N20 3 C10 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT C26 4 C04 F27 F28 F29 CONECT F27 1 C26 CONECT F28 1 C26 CONECT F29 1 C26 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET SD5 50 HETNAM SD5 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluorome HETNAM 2 SD5 thyl)pyridin-2-amine FORMUL SD5 C18 H21 F3 N6 O2 RESIDUE SD8 46 CONECT C1 3 C2 N1 N2 CONECT C2 4 C1 S1 H21 H22 CONECT C3 3 C4 C8 S1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT C9 4 C10 N2 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT C11 4 C12 N3 H111 H112 CONECT C12 4 C11 N2 H121 H122 CONECT C13 3 N3 N4 S2 CONECT C14 3 C15 S2 H14 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 O1 O2 CONECT C17 4 C18 O2 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N1 2 C1 C8 CONECT N2 3 C1 C9 C12 CONECT N3 3 C10 C11 C13 CONECT N4 2 C13 C15 CONECT O1 1 C16 CONECT O2 2 C16 C17 CONECT S1 2 C2 C3 CONECT S2 2 C13 C14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SD8 46 HETSYN SD8 SDZ 880-061 HETNAM SD8 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-T HETNAM 2 SD8 HIAZOLE-4-CARBOXYLIC ACID ETHYLESTER FORMUL SD8 C18 H20 N4 O2 S2 RESIDUE SDA 19 CONECT S1 4 N13 O12 O11 C2 CONECT N13 3 S1 H131 H132 CONECT O12 1 S1 CONECT O11 1 S1 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 CL8 C5 CONECT CL8 1 C6 CONECT C5 3 C6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C5 CL9 C3 CONECT CL9 1 C4 CONECT C3 3 C2 C4 H3 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H3 1 C3 END HET SDA 19 HETNAM SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE FORMUL SDA C6 H6 Cl2 N2 O2 S1 RESIDUE SDB 26 CONECT O 1 C CONECT C 3 O CA1 OXT CONECT CA1 4 C CB1 N1 HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 NE HG1C HG2C CONECT NE 2 CG C1 CONECT N1 3 CA1 C1 H1 CONECT C1 3 NE N1 CA CONECT CA 4 C1 N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB HG CONECT OXT 2 C HOT CONECT HA1 1 CA1 CONECT HOT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H1 1 N1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG 1 OG END HET SDB 26 HETNAM SDB (4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydro HETNAM 2 SDB pyrimidine-4-carboxylic acid FORMUL SDB C7 H13 N3 O3 RESIDUE SDC 25 CONECT O01 2 C04 H01 CONECT NP2 3 C03 HP21 HP22 CONECT C03 4 NP2 C04 C06 H03 CONECT C04 3 O01 C03 O05 CONECT O05 1 C04 CONECT C06 4 C03 S07 H061 H062 CONECT S07 2 C06 C08 CONECT C08 4 S07 C09 H081 H082 CONECT C09 4 C08 S10 H091 H092 CONECT S10 4 C09 O11 N12 O13 CONECT O11 1 S10 CONECT N12 3 S10 H121 H122 CONECT O13 1 S10 CONECT H01 1 O01 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H03 1 C03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H121 1 N12 CONECT H122 1 N12 END HET SDC 25 HETNAM SDC S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE FORMUL SDC C5 H12 N2 O4 S2 RESIDUE SDD 24 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 C4 O5 C6 H8 CONECT O5 2 C5 H9 CONECT C6 4 C5 O6 H10 H11 CONECT O6 2 C6 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 O5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 O6 END HET SDD 24 HETNAM SDD D-sorbose FORMUL SDD C6 H12 O6 RESIDUE SDF 21 CONECT C1 3 C2 C6 C7 CONECT P1 4 C7 O11 O12 O13 CONECT S1 2 C7 H61 CONECT CL1 1 C2 CONECT C2 3 C1 CL1 C3 CONECT CL2 1 C4 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 P1 S1 H7 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO11 1 O11 xxCONECT HO13 1 O13 CONECT H61 1 S1 CONECT H7 1 C7 END HET SDF 21 HETSYN SDF alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid HETNAM SDF [(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic ac HETNAM 2 SDF id FORMUL SDF C7 H7 Cl2 O3 P1 S1 RESIDUE SDG 37 CONECT O3P 2 P HO3P CONECT C2 3 N3 N2 N1 CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT N1 2 C2 C6 CONECT C6 3 N1 SE C5 CONECT SE 2 C6 HSE CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HSE 1 SE END HET SDG 37 HETNAM SDG 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 SDG ranosyl)-9H-purine-6-selenol FORMUL SDG C10 H14 N5 O6 P1 Se1 RESIDUE SDK 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 H191 H192 CONECT N20 3 C9 C11 HN2 CONECT C21 3 C19 O22 C41 CONECT O22 1 C21 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C26 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 3 O30 O32 N42 CONECT O32 1 C31 CONECT C33 4 C34 C38 N42 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN4 CONECT C41 4 C21 N40 H411 H412 CONECT N42 3 C31 C33 HN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN2 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN4 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN 1 N42 END HET SDK 84 HETSYN SDK SYMMETRIC DIACYLAMINOETHYL KETONE HETNAM SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2- HETNAM 2 SDK PROPANONE FORMUL SDK C31 H42 N4 O7 RESIDUE SDN 35 CONECT O4 2 C11 HO4 CONECT C11 3 O4 C12 C10 CONECT C12 3 C11 C13 C7 CONECT C13 3 C12 O5 C14 CONECT O5 1 C13 CONECT C14 3 C13 C15 C5 CONECT C15 3 C14 O3 C16 CONECT O3 2 C15 C3 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 C6 CONECT C6 3 C7 C5 H6 CONECT C5 3 C14 C6 C4 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 O3 C4 C2 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT HO4 1 O4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET SDN 35 HETSYN SDN 4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3 HETSYN 2 SDN -c]-pyran-3-(S)-acetic acid HETNAM SDN [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g HETNAM 2 SDN ]isochromen-3-yl]acetic acid FORMUL SDN C16 H14 O5 RESIDUE SDP 31 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT C31 4 C32 O1 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT O1 2 C31 P CONECT O2 2 C41 P CONECT O3 1 P CONECT P 4 OG O1 O2 O3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HXT 1 OXT END HET SDP 31 HETNAM SDP 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID FORMUL SDP C7 H16 N1 O6 P1 RESIDUE SDR 49 CONECT CAR 3 OAC CAB NAP CONECT OAC 1 CAR CONECT CAB 4 CAR HAB HABA HABB CONECT NAP 3 CAR CAW HNAP CONECT CAW 4 NAP CAU CAO HAW CONECT CAU 3 CAW OAF N CONECT OAF 1 CAU CONECT CAO 4 CAW CAS HAO HAOA CONECT CAS 3 CAO OAD OAG CONECT OAD 1 CAS CONECT OAG 2 CAS HOAG CONECT C 3 O CA OXT CONECT N 3 CAU CA HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAI 4 CAA CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CB CAL HAM HAMA CONECT OXT 2 C HXT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAP 1 NAP CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HOAG 1 OAG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HXT 1 OXT END HET SDR 49 HETNAM SDR (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid FORMUL SDR C15 H26 N2 O6 RESIDUE SDS 43 CONECT S 4 O1S O2S O3S O4 CONECT O1S 1 S CONECT O2S 2 S C1 CONECT O3S 2 S H3S CONECT O4 1 S CONECT C1 4 O2S C12 H1C1 H1C2 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 H121 H122 CONECT H3S 1 O3S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET SDS 43 HETNAM SDS DODECYL SULFATE FORMUL SDS C12 H26 O4 S1 RESIDUE SDT 47 CONECT OAD 1 CAP CONECT CAP 3 OAD CAI CAW CONECT CAI 4 CAP CAL HAI HAIA CONECT CAL 4 CAI CAV HAL HALA CONECT CAV 4 CAL CAW CAU HAV CONECT CAW 4 CAP CAV CAB CAN CONECT CAB 4 CAW HAB HABA HABB CONECT CAN 4 CAW CAJ HAN HANA CONECT CAJ 4 CAN CAO HAJ HAJA CONECT CAU 4 CAV CAO CAM HAU CONECT CAO 3 CAJ CAU OAC CONECT OAC 1 CAO CONECT CAM 4 CAU CAK HAM HAMA CONECT CAK 4 CAM CAT HAK HAKA CONECT CAT 3 CAK CAS CAQ CONECT CAS 3 CAT OAF CAR CONECT OAF 2 CAS HOAF CONECT CAR 3 CAS OAE CAH CONECT OAE 2 CAR HOAE CONECT CAH 3 CAR CAG HAH CONECT CAG 3 CAH CAQ HAG CONECT CAQ 3 CAT CAG CAA CONECT CAA 4 CAQ HAA HAAA HAAB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAV 1 CAV CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAU 1 CAU CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HOAF 1 OAF CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET SDT 47 HETSYN SDT 3,4-dhsa HETNAM SDT 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-d HETNAM 2 SDT ione FORMUL SDT C19 H24 O4 RESIDUE SDX 106 CONECT C2 3 C3 O2 C1 CONECT O51 2 C50 HO51 CONECT C50 3 O51 O52 C40 CONECT O52 1 C50 CONECT C40 4 C50 C20 H40 H40A CONECT C20 4 C40 C30 O20 C3 CONECT C30 3 C20 O32 O31 CONECT O32 1 C30 CONECT O31 2 C30 HO31 CONECT O20 2 C20 HO20 CONECT C3 4 C2 C20 H3 H3A CONECT O2 1 C2 CONECT C1 4 C2 CP2 H1 H1A CONECT CP2 4 C1 CP3 HP2 HP2A CONECT CP3 4 CP2 NP4 HP3 HP3A CONECT NP4 3 CP3 CP5 HNP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP6 HP6A CONECT CP7 4 CP6 NP8 HP7 HP7A CONECT NP8 3 CP7 CP9 HNP8 CONECT CP9 4 NP8 OP9 CQ0 HP9 CONECT OP9 2 CP9 HOP9 CONECT CQ0 4 CP9 OQ0 CQ1 HQ0 CONECT OQ0 2 CQ0 HOQ0 CONECT CQ1 4 CQ0 CQ3 CQ4 CQ2 CONECT CQ3 4 CQ1 HQ3 HQ3A HQ3B CONECT CQ4 4 CQ1 HQ4 HQ4A HQ4B CONECT CQ2 4 CQ1 OA6 HQ2 HQ2A CONECT OA6 2 CQ2 PA2 CONECT PA2 4 OA6 OA4 OA5 OA3 CONECT OA4 2 PA2 HOA4 CONECT OA5 1 PA2 CONECT OA3 2 PA2 PA1 CONECT PA1 4 OA3 OA1 OA2 OB5 CONECT OA1 1 PA1 CONECT OA2 2 PA1 HOA2 CONECT OB5 2 PA1 CB5 CONECT CB5 4 OB5 CB4 HB5 HB5A CONECT CB4 4 CB5 CB3 OB4 HB4 CONECT CB3 4 CB4 OB3 CB2 HB3 CONECT OB3 2 CB3 PB3 CONECT PB3 4 OB3 OA8 OA9 OA7 CONECT OA8 1 PB3 CONECT OA9 2 PB3 HOA9 CONECT OA7 2 PB3 HOA7 CONECT OB4 2 CB4 CB1 CONECT CB1 4 OB4 CB2 NA9 HB1 CONECT CB2 4 CB3 CB1 OB2 HB2 CONECT OB2 2 CB2 HOB2 CONECT NA9 3 CB1 CA4 CA8 CONECT CA4 3 NA9 CA5 NA3 CONECT CA5 3 CA4 NA7 CA6 CONECT NA7 2 CA5 CA8 CONECT CA8 3 NA9 NA7 HA8 CONECT NA3 2 CA4 CA2 CONECT CA2 3 NA3 NA1 HA2 CONECT NA1 2 CA2 CA6 CONECT CA6 3 CA5 NA1 NA6 CONECT NA6 3 CA6 HNA6 HNAA CONECT HO51 1 O51 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HO31 1 O31 CONECT HO20 1 O20 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HP2 1 CP2 CONECT HP2A 1 CP2 CONECT HP3 1 CP3 CONECT HP3A 1 CP3 CONECT HNP4 1 NP4 CONECT HP6 1 CP6 CONECT HP6A 1 CP6 CONECT HP7 1 CP7 CONECT HP7A 1 CP7 CONECT HNP8 1 NP8 CONECT HP9 1 CP9 CONECT HOP9 1 OP9 CONECT HQ0 1 CQ0 CONECT HOQ0 1 OQ0 CONECT HQ3 1 CQ3 CONECT HQ3A 1 CQ3 CONECT HQ3B 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ4A 1 CQ4 CONECT HQ4B 1 CQ4 CONECT HQ2 1 CQ2 CONECT HQ2A 1 CQ2 xxCONECT HOA4 1 OA4 xxCONECT HOA2 1 OA2 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 xxCONECT HOA9 1 OA9 xxCONECT HOA7 1 OA7 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HOB2 1 OB2 CONECT HA8 1 CA8 CONECT HA2 1 CA2 CONECT HNA6 1 NA6 CONECT HNAA 1 NA6 END HET SDX 106 HETNAM SDX s-citryldethia Coenzyme A FORMUL SDX C28 H46 N7 O22 P3 RESIDUE SDZ 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N2 CONECT N2 3 C6 C7 C9 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 N3 H81 H82 CONECT N3 3 C8 C10 C11 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 N3 C9 H101 H102 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 O1 C13 H12 CONECT O1 2 C12 HO1 CONECT C13 4 C12 O2 H131 H132 CONECT O2 2 C13 C14 CONECT C14 3 O2 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C20 C24 H251 H252 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET SDZ 62 HETNAM SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRI HETNAM 2 SDZ DYL)-PIPERAZINE FORMUL SDZ C24 H33 N3 O2 RESIDUE SE 1 END HET SE 1 HETNAM SE SELENIUM ATOM FORMUL SE Se1 RESIDUE SE0 52 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB HBA CONECT OG 2 CB C8 CONECT OXT 2 C HXT CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3' H3'A CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4B CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 C15 S19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 S19 H17 H17A CONECT S19 2 C14 C17 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO4B 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET SE0 52 HETNAM SE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{ HETNAM 2 SE0 [(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-meth HETNAM 3 SE0 ylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL SE0 C17 H23 N3 O7 S2 RESIDUE SE2 18 CONECT O8 1 C8 CONECT C8 3 O8 O1 C7 CONECT O1 2 C8 C11 CONECT C11 3 O1 C10 C4 CONECT C10 3 C11 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C11 C3 C5 CONECT C5 3 C4 C7 H5 CONECT C7 3 C8 C5 O11 CONECT O11 2 C7 H11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H11 1 O11 END HET SE2 18 HETNAM SE2 3-HYDROXY-2H-CHROMEN-2-ONE FORMUL SE2 C9 H6 O3 RESIDUE SE4 5 CONECT SE 4 O1 O2 O3 O4 CONECT O1 1 SE CONECT O2 1 SE CONECT O3 1 SE CONECT O4 1 SE END HET SE4 5 HETNAM SE4 SELENATE ION FORMUL SE4 O4 Se1 2- RESIDUE SE5 29 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C12 CONECT C5 4 C4 C6 H3 H4 CONECT C6 4 C5 C7 H5 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C13 H7 CONECT C9 3 C7 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 CL1 C13 CONECT C12 3 C4 N1 H10 CONECT CL1 1 C11 CONECT C13 3 C8 C11 H11 CONECT N1 3 C2 C12 H12 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 N1 END HET SE5 29 HETNAM SE5 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid FORMUL SE5 C13 H12 Cl1 N1 O2 RESIDUE SE8 55 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 O22 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C23 O26 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 N10 O27 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 O28 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 O29 CONECT C18 3 C17 O30 O31 CONECT O19 2 C1 HO19 CONECT O20 1 C1 CONECT N21 3 C2 HN21 HN2A CONECT O22 1 C5 CONECT C23 3 C7 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 HO25 CONECT O26 2 C7 HO26 CONECT O27 1 C9 CONECT O28 1 C14 CONECT O29 1 C17 CONECT O30 1 C18 CONECT O31 2 C18 HO31 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO19 1 O19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT HO25 1 O25 CONECT HO26 1 O26 CONECT HO31 1 O31 END HET SE8 55 HETSYN SE8 Staphyloferrin B HETNAM SE8 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-c HETNAM 2 SE8 arboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5- HETNAM 3 SE8 dioxopentanoic acid FORMUL SE8 C16 H24 N4 O11 RESIDUE SEA 11 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG END HET SEA 11 HETNAM SEA THIOETHYLAMINE FORMUL SEA C2 H7 N1 S1 RESIDUE SEB 30 CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CI2 3 CH2 CJ HI2 CONECT CH2 3 CI2 CZ HH2 CONECT CJ 3 CI2 CI1 HJ CONECT CI1 3 CJ CH1 HI1 CONECT CH1 3 CI1 CZ HH1 CONECT CZ 3 CH2 CH1 CE CONECT CE 4 CZ SD HE3 HE2 CONECT OD2 1 SD CONECT OD1 1 SD CONECT SD 4 CE OD2 OD1 OG CONECT OG 2 SD CB CONECT CB 4 OG CA HB3 HB2 CONECT CA 4 C N CB HA CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HI2 1 CI2 CONECT HH2 1 CH2 CONECT HJ 1 CJ CONECT HI1 1 CI1 CONECT HH1 1 CH1 CONECT HE3 1 CE CONECT HE2 1 CE CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET SEB 30 HETNAM SEB O-BENZYLSULFONYL-SERINE FORMUL SEB C10 H13 N1 O5 S1 RESIDUE SEC 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SEG HB2 HB3 CONECT SEG 3 CB OD1 OD2 CONECT OD1 1 SEG CONECT OD2 2 SEG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET SEC 16 HETNAM SEC 2-AMINO-3-SELENINO-PROPIONIC ACID FORMUL SEC C3 H7 N1 O4 Se1 RESIDUE SEE 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB B CONECT B 4 OG O1B O2B O3B CONECT O1B 2 B H6 CONECT O2B 2 B H7 CONECT O3B 2 B H8 CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT OXT 2 C HXT CONECT H6 1 O1B CONECT H7 1 O2B CONECT H8 1 O3B CONECT HXT 1 OXT END HET SEE 20 HETNAM SEE trihydroxy(L-serinato-kappaO~3~)borate(1-) FORMUL SEE C3 H9 B1 N1 O6 1- RESIDUE SEF 64 CONECT F 1 P1 CONECT C1 4 P1 C2 H1 H1A CONECT O1 1 P1 CONECT P1 4 F C1 O1 O2 CONECT C2 4 C1 C3 H2 H41 CONECT O2 2 P1 C01 CONECT C3 4 C2 C4 H3 H61 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C01 4 O2 C02 H01 H201 CONECT N01 3 C12 C14 HN01 CONECT O01 2 C10 C12 CONECT C02 4 C01 H02 H02A H24 CONECT O02 1 C12 CONECT C10 4 C9 O01 H10 H10A CONECT C12 3 N01 O01 O02 CONECT C14 4 N01 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 2 C18 C20 CONECT C20 2 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H41 1 C2 CONECT H3 1 C3 CONECT H61 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H01 1 C01 CONECT H201 1 C01 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H24 1 C02 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 END HET SEF 64 HETNAM SEF ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosp HETNAM 2 SEF honofluoridate FORMUL SEF C20 H37 F1 N1 O4 P1 RESIDUE SEG 14 CONECT N 3 CA H H2 CONECT OD 2 CB HD CONECT CB 4 OD CA HB3 HB2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HD 1 OD CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET SEG 14 HETNAM SEG HYDROXYALANINE FORMUL SEG C3 H7 N1 O3 RESIDUE SEH 30 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT S1 2 C1 C13 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT CB 4 CG C13 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C13 3 S1 CB N17 CONECT N17 2 C13 O18 CONECT O18 2 N17 S19 CONECT S19 4 O18 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 H22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H22 1 O22 END HET SEH 30 HETSYN SEH ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM SEH S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE FORMUL SEH C10 H13 N1 O4 S2 RESIDUE SEI 81 CONECT C2 4 C3 O1 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C15 3 C22 N4 O16 CONECT C19 3 C20 C27 C18 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C15 C21 C17 CONECT C27 3 C19 N28 O81 CONECT C30 4 C31 C35 C29 H301 CONECT C31 4 C30 H311 H312 H313 CONECT C35 4 C30 H351 H352 H353 CONECT O1 2 C2 C6 CONECT N4 3 C3 C15 C5 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT O16 1 C15 CONECT C17 3 C22 C18 H171 CONECT C18 3 C19 C17 H182 CONECT N28 3 C27 C29 H281 CONECT C29 4 C30 N28 C40 H291 CONECT C40 3 C29 O42 N54 CONECT O42 1 C40 CONECT C44 4 C47 C52 N54 H441 CONECT C45 4 C46 N54 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C44 C46 H471 H472 CONECT C52 3 C44 N53 O58 CONECT N53 3 C52 C59 H531 CONECT N54 3 C40 C44 C45 CONECT O58 1 C52 CONECT C59 4 N53 C61 C71 H591 CONECT C61 4 C59 C62 C66 H611 CONECT C62 4 C61 H621 H622 H623 CONECT C66 4 C61 H661 H662 H663 CONECT C71 3 C59 C73 O74 CONECT C73 4 C71 F75 F76 C77 CONECT O74 1 C71 CONECT F75 1 C73 CONECT F76 1 C73 CONECT C77 4 C73 F78 F79 F80 CONECT F78 1 C77 CONECT F79 1 C77 CONECT F80 1 C77 CONECT O81 1 C27 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H281 1 N28 CONECT H291 1 C29 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H531 1 N53 CONECT H591 1 C59 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H663 1 C66 END HET SEI 81 HETSYN SEI MDL 101,146 HETNAM SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]- HETNAM 2 SEI BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTA HETNAM 3 SEI FLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE FORMUL SEI C29 H37 F5 N4 O6 RESIDUE SEK 3 CONECT SE 1 C CONECT C 2 SE N CONECT N 1 C END HET SEK 3 HETNAM SEK SELENOCYANATE ION FORMUL SEK C1 N1 Se1 1- RESIDUE SEL 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 4 CA OXT H21 H22 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT H21 1 C CONECT H22 1 C CONECT HXT 1 OXT END HET SEL 15 HETSYN SEL SERINOL HETNAM SEL 2-AMINO-1,3-PROPANEDIOL FORMUL SEL C3 H9 N1 O2 RESIDUE SEM 27 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB C' CONECT C' 4 OG C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET SEM 27 HETSYN SEM (2S)-2-azanyl-3-phenylmethoxy-propanoic acid HETNAM SEM O-benzyl-L-serine FORMUL SEM C10 H13 N1 O3 RESIDUE SEN 26 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P CONECT P 4 OG O2 O3 N1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT N1 3 P C1 C2 CONECT C1 4 N1 H1 H1A H1B CONECT C2 4 N1 H2 H2A H2B CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB xxCONECT HO2 1 O2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HXT 1 OXT END HET SEN 26 HETNAM SEN O-[N,N-dimethylphosphoramidate]-L-serine FORMUL SEN C5 H13 N2 O5 P1 RESIDUE SEO 10 CONECT OB1 2 CB1 HO1 CONECT CB1 4 OB1 CB HB11 HB12 CONECT CB 4 CB1 SG HB1 HB2 CONECT SG 2 CB HS CONECT HO1 1 OB1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS 1 SG END HET SEO 10 HETSYN SEO 2-SULFHYDRYL-ETHANOL HETNAM SEO 2-MERCAPTOETHANOL FORMUL SEO C2 H6 O1 S1 RESIDUE SEP 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 OG O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET SEP 19 HETSYN SEP PHOSPHONOSERINE HETNAM SEP PHOSPHOSERINE FORMUL SEP C3 H8 N1 O6 P1 RESIDUE SER 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET SER 14 HETNAM SER SERINE FORMUL SER C3 H7 N1 O3 RESIDUE SES 31 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C25 H41 H42 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C24 H131 H132 CONECT N21 2 C22 C25 CONECT C22 3 N21 N22 SE1 CONECT N22 3 C22 HN21 HN22 CONECT SE1 2 C22 C24 CONECT C24 3 C13 SE1 C25 CONECT C25 3 C4 N21 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN21 1 N22 CONECT HN22 1 N22 END HET SES 31 HETNAM SES 4-butyl-5-propyl-1,3-selenazol-2-amine FORMUL SES C10 H18 N2 Se1 RESIDUE SET 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT NT 3 C HNT1 HNT2 CONECT C 3 CA NT O CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HNT1 1 NT CONECT HNT2 1 NT END HET SET 15 HETNAM SET AMINOSERINE FORMUL SET C3 H8 N2 O2 RESIDUE SEU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 HN5 CONECT N6 3 C4 HN61 HN62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN5 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET SEU 14 HETNAM SEU S-ETHYLISOTHIOUREA FORMUL SEU C3 H8 N2 S1 RESIDUE SEY 8 CONECT SE 1 C CONECT C 3 SE N2 N1 CONECT N2 3 C H2 H1 CONECT N1 3 C H3 H4 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H1 1 N2 END HET SEY 8 HETNAM SEY selenourea FORMUL SEY C1 H4 N2 Se1 RESIDUE SF1 43 CONECT CAJ 3 CAF CAU HAJ CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAG HAD CONECT CAG 3 CAD CAK HAG CONECT CAK 3 CAG CAU HAK CONECT CAU 3 CAJ CAK CAQ CONECT CAQ 4 CAU NBA HAQ1 HAQ2 CONECT NBA 3 CAQ CAX CAZ CONECT CAX 3 NBA CAS CAW CONECT CAS 3 CAX OAB OAA CONECT OAB 2 CAS HOAB CONECT OAA 1 CAS CONECT CAZ 3 NBA CAO CAY CONECT CAO 3 CAZ CAN HAO CONECT CAN 3 CAO CAT HAN CONECT CAT 3 CAN CLAC CAP CONECT CLAC 1 CAT CONECT CAP 3 CAT CAY HAP CONECT CAY 3 CAZ CAP CAW CONECT CAW 3 CAX CAY SAR CONECT SAR 2 CAW CAV CONECT CAV 3 SAR CAL CAM CONECT CAL 3 CAV CAH HAL CONECT CAH 3 CAL CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAM HAI CONECT CAM 3 CAV CAI HAM CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM END HET SF1 43 HETSYN SF1 SR145 HETNAM SF1 1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC HETNAM 2 SF1 ACID FORMUL SF1 C22 H16 Cl1 N1 O2 S1 RESIDUE SF2 47 CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT OAR 2 CAA CAW CONECT CAW 3 OAR CAO CAJ CONECT CAO 3 CAW CAV HAO CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAV HAI CONECT CAV 3 CAO CAI CAQ CONECT CAQ 4 CAV NBC HAQ1 HAQ2 CONECT NBC 3 CAQ CAZ CBB CONECT CAZ 3 NBC CAT CAY CONECT CAT 3 CAZ OAB OAC CONECT OAB 2 CAT HOAB CONECT OAC 1 CAT CONECT CBB 3 NBC CAN CBA CONECT CAN 3 CBB CAM HAN CONECT CAM 3 CAN CAU HAM CONECT CAU 3 CAM CLAD CAP CONECT CLAD 1 CAU CONECT CAP 3 CAU CBA HAP CONECT CBA 3 CBB CAP CAY CONECT CAY 3 CAZ CBA SAS CONECT SAS 2 CAY CAX CONECT CAX 3 SAS CAK CAL CONECT CAK 3 CAX CAF HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAL HAG CONECT CAL 3 CAX CAG HAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL 1 CAL END HET SF2 47 HETSYN SF2 SF147 HETNAM SF2 5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2 HETNAM 2 SF2 -CARBOXYLIC ACID FORMUL SF2 C23 H18 Cl1 N1 O3 S1 RESIDUE SF3 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 2 S1 S3 CONECT FE4 2 S2 S3 CONECT FE7 1 S2 CONECT S1 2 FE1 FE3 CONECT S2 3 FE1 FE4 FE7 CONECT S3 3 FE1 FE3 FE4 END HET SF3 7 HETNAM SF3 FE4-S3 CLUSTER FORMUL SF3 Fe4 S3 RESIDUE SF4 8 CONECT FE1 3 S2 S3 S4 CONECT FE2 3 S1 S3 S4 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 FE2 FE3 FE4 CONECT S2 3 FE1 FE3 FE4 CONECT S3 3 FE1 FE2 FE4 CONECT S4 3 FE1 FE2 FE3 END HET SF4 8 HETNAM SF4 IRON/SULFUR CLUSTER FORMUL SF4 Fe4 S4 RESIDUE SF8 57 CONECT C1 3 C2 O17 O18 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O19 C20 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 N6 O23 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C24 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 O27 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C28 O29 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 O32 O33 CONECT O17 1 C1 CONECT O18 2 C1 HO18 CONECT O19 2 C3 HO19 CONECT C20 3 C3 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT O23 1 C5 CONECT C24 3 C7 O25 O26 CONECT O25 2 C24 HO25 CONECT O26 1 C24 CONECT O27 1 C12 CONECT C28 3 C14 O30 O31 CONECT O29 2 C14 HO29 CONECT O30 1 C28 CONECT O31 2 C28 HO31 CONECT O32 1 C16 CONECT O33 2 C16 HO33 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO22 1 O22 CONECT HO25 1 O25 CONECT HO29 1 O29 CONECT HO31 1 O31 CONECT HO33 1 O33 END HET SF8 57 HETSYN SF8 Staphyloferrin A HETNAM SF8 (2R)-2-(2-{[(1R)-1-carboxy-4-{[(3S)-3,4-dicarboxy-3-hyd HETNAM 2 SF8 roxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybu HETNAM 3 SF8 tanedioic acid FORMUL SF8 C17 H24 N2 O14 RESIDUE SFA 169 CONECT O77 1 C41 CONECT C41 3 O77 C40 N42 CONECT C40 4 C41 C43 C39 H40 CONECT C43 4 C40 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C39 4 C40 C38 H391 H392 CONECT N42 3 C41 C37 H42 CONECT C37 4 N42 O76 C38 C36 CONECT O76 2 C37 C33 CONECT C38 4 C39 C37 C45 H38 CONECT C45 4 C38 H451 H452 H453 CONECT C36 4 C37 C46 C35 H36 CONECT C46 4 C36 H461 H462 H463 CONECT C35 4 C36 O75 C34 H35 CONECT O75 2 C35 H75 CONECT C34 4 C35 C47 C33 H34 CONECT C47 4 C34 H471 H472 H473 CONECT C33 4 O76 C34 C32 H33 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 O74 C30 H31 CONECT O74 2 C31 H74 CONECT C30 4 C31 C48 C29 H30 CONECT C48 4 C30 H481 H482 H483 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C49 C23 CONECT C49 4 C24 H491 H492 H493 CONECT C23 4 C24 O65 C22 H23 CONECT O65 2 C23 C1 CONECT C22 4 C23 C21 H221 H222 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 O73 C16 H17 CONECT O73 2 C17 H73 CONECT C16 4 C17 C50 C15 H16 CONECT C50 4 C16 H501 H502 H503 CONECT C15 4 C16 O72 C14 H15 CONECT O72 2 C15 H72 CONECT C14 4 C15 C51 C13 H14 CONECT C51 4 C14 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 O71 CONECT C54 4 C53 H541 H542 H543 CONECT O71 1 C53 CONECT C13 3 C14 O70 N12 CONECT O70 1 C13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C55 C10 H11 CONECT C55 4 C11 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT C10 3 C11 O69 N9 CONECT O69 1 C10 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 H581 H582 CONECT C59 3 C58 C60 C64 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 O68 C62 CONECT O68 2 C61 H68 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C59 C63 H64 CONECT C7 3 C8 O67 N6 CONECT O67 1 C7 CONECT N6 3 C7 N65 C5 CONECT N65 3 N6 C2 H65 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42A CONECT C3 4 C4 C2 H31A H32 CONECT C2 4 N65 C3 C1 H2 CONECT C1 3 O65 C2 O66 CONECT O66 1 C1 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H42 1 N42 CONECT H38 1 C38 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H36 1 C36 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H35 1 C35 CONECT H75 1 O75 CONECT H34 1 C34 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H33 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H74 1 O74 CONECT H30 1 C30 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H73 1 O73 CONECT H16 1 C16 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H14 1 C14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 C60 CONECT H68 1 O68 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 N65 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 END HET SFA 169 HETSYN SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S HETSYN 2 SFA )-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-T HETSYN 3 SFA RIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDRO HETSYN 4 SFA XY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HY HETSYN 5 SFA DROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OX HETSYN 6 SFA A-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE HETSYN 7 SFA -2,5,8,20-TETRONE HETNAM SFA SANGLIFEHRIN A FORMUL SFA C60 H91 N5 O13 RESIDUE SFB 64 CONECT N1A 2 C2A C6A CONECT C1B 4 C2B O4B N9A H1B CONECT C1C 4 N1D C2C O4C H1C CONECT N1D 3 C1C C2D C6D CONECT C1S 4 C3C SAS H1S H1SA CONECT O1S 1 SAS CONECT C2A 3 N1A N3A H2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 3 N1D O2D N3D CONECT O2D 1 C2D CONECT O2S 1 SAS CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C1S C2C C4C H3C CONECT N3D 3 C2D C4D HN3D CONECT N3S 3 C5B SAS HN3S CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C4D 3 N3D O4D C5D CONECT O4D 1 C4D CONECT C5A 3 C4A C6A N7A CONECT C5B 3 N3S C4B O5B CONECT O5B 1 C5B CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 C5C HO5C CONECT C5D 3 C4D C6D H5D CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C6D 3 N1D C5D H6D CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C1B C4A C8A CONECT SAS 4 C1S O1S O2S N3S CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HN3D 1 N3D CONECT HN3S 1 N3S CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT HO5C 1 O5C CONECT H5D 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6D 1 C6D CONECT H8A 1 C8A END HET SFB 64 HETNAM SFB (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5 HETNAM 2 SFB -(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)O HETNAM 3 SFB XOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARB HETNAM 4 SFB OXAMIDE FORMUL SFB C20 H24 N8 O11 S1 RESIDUE SFC 115 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O9A O8A O3B CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H7 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H11 CONECT N3A 2 C4A C2A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H9 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H41 H42 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H11X H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C8 H4 CONECT C8 3 C4 C7 H8 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H6 CONECT C5 3 C3 C6 H5 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 xxCONECT HO7 1 O7A xxCONECT HO8 1 O8A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H7 1 O2B CONECT H1' 1 C1B CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H11 1 C2A CONECT HN7 1 N7A CONECT H9 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO1 1 O1A xxCONECT HO4 1 O4A CONECT H41 1 CCP CONECT H42 1 CCP CONECT H11X 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET SFC 115 HETSYN SFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYL HETSYN 2 SFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC HETSYN 3 SFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP HETSYN 4 SFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA HETSYN 5 SFC N-3-YL]OXYPHOSPHONIC ACID HETNAM SFC (S)-IBUPROFENOYL-COENZYME A FORMUL SFC C34 H53 N7 O17 P3 S1 1+ RESIDUE SFD 92 CONECT O2 2 S HO2 CONECT C4A 3 N9A N3A C5M CONECT N10 3 C0F C9F C1R CONECT C0F 3 N10 N1F C5F CONECT N1F 2 C0F C2F CONECT C2F 3 N1F O2F N3F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F H3F CONECT C4F 3 N3F O4F C5F CONECT O4F 1 C4F CONECT C5F 4 C0F C4F N5F H5F CONECT N5F 3 C5F C6F S CONECT C6F 3 N5F C9F CBF CONECT C9F 3 N10 C6F C1F CONECT C1F 3 C9F C8F H1F CONECT C8F 3 C1F C3F C7F CONECT C3F 4 C8F H3F1 H3F2 H3F3 CONECT C7F 3 C8F CBF CAF CONECT CBF 3 C6F C7F HBF CONECT CAF 4 C7F HAF1 HAF2 HAF3 CONECT C1R 4 N10 C2R H1R1 H1R2 CONECT C2R 4 C1R O2R C3R H2R CONECT O2R 2 C2R H1 CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R H2 CONECT C4R 4 C3R O4R C5R H4R CONECT O4R 2 C4R H3 CONECT C5R 4 C4R O5R H5R1 H5R2 CONECT O5R 2 C5R PF CONECT PF 4 O5R OP1 OP2 OP CONECT OP1 2 PF HP1 CONECT OP2 1 PF CONECT OP 2 PF PA CONECT PA 4 OP OP3 OP4 O0R CONECT OP3 2 PA HP3 CONECT OP4 1 PA CONECT O0R 2 PA C0R CONECT C0R 4 O0R C9R H0R1 H0R2 CONECT C9R 4 C0R O9R C8R H9R CONECT O9R 2 C9R C6R CONECT C6R 4 O9R N9A C7R H6R CONECT N9A 3 C4A C6R C8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N9 C5M CONECT N9 3 C6A HN91 HN92 CONECT C5M 3 C4A C6A N7A CONECT N7A 2 C5M C8A CONECT C8A 3 N9A N7A H8A CONECT C7R 4 C6R O7R C8R H7R CONECT O7R 2 C7R H4 CONECT C8R 4 C9R C7R O8R H8R CONECT O8R 2 C8R H5 CONECT S 4 O2 N5F O1 O3 CONECT O1 1 S CONECT O3 1 S CONECT HO2 1 O2 CONECT H3F 1 N3F CONECT H5F 1 C5F CONECT H1F 1 C1F CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3F3 1 C3F CONECT HBF 1 CBF CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT H1R1 1 C1R CONECT H1R2 1 C1R CONECT H2R 1 C2R CONECT H1 1 O2R CONECT H3R 1 C3R CONECT H2 1 O3R CONECT H4R 1 C4R CONECT H3 1 O4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R xxCONECT HP1 1 OP1 xxCONECT HP3 1 OP3 CONECT H0R1 1 C0R CONECT H0R2 1 C0R CONECT H9R 1 C9R CONECT H6R 1 C6R CONECT H2A 1 C2A CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H8A 1 C8A CONECT H7R 1 C7R CONECT H4 1 O7R CONECT H8R 1 C8R CONECT H5 1 O8R END HET SFD 92 HETSYN SFD N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE HETNAM SFD (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMI HETNAM 2 SFD NO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)ME HETNAM 3 SFD THOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2, HETNAM 4 SFD 3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-T HETNAM 5 SFD ETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID FORMUL SFD C27 H35 N9 O18 P2 S1 RESIDUE SFE 23 CONECT N 3 CB HN1 HN2 CONECT O 1 C CONECT OXT 2 C HXT CONECT CZ 3 CE2 CE1 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD2 3 CE2 CG HD2 CONECT CD1 3 CE1 CG HD1 CONECT CA 4 C CB HA1C HA2C CONECT C 3 O OXT CA CONECT CG 3 CD2 CD1 CB CONECT CB 4 N CA CG HB CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ END HET SFE 23 HETSYN SFE S-BETA-PHENYLALANINE HETNAM SFE (3S)-3-amino-3-phenylpropanoic acid FORMUL SFE C9 H11 N1 O2 RESIDUE SFG 50 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE C5' HD CONECT NE 3 CD HNE1 HNE2 CONECT C5' 4 CD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SFG 50 HETSYN SFG ADENOSYL-ORNITHINE HETNAM SFG SINEFUNGIN FORMUL SFG C15 H23 N7 O5 RESIDUE SFI 41 CONECT F 1 C11 CONECT S 2 C19 C20 CONECT C1 3 C2 C3 C6 CONECT O1 2 C14 HO1 CONECT C2 3 C1 C4 C7 CONECT O2 1 C14 CONECT C3 3 C1 C5 C10 CONECT C4 3 C2 C5 C8 CONECT C5 3 C3 C4 C9 CONECT C6 4 C1 C14 H6 H6A CONECT C7 3 C2 C11 H7 CONECT C8 3 C4 C12 H8 CONECT C9 3 C5 C13 H9 CONECT C10 4 C3 H10 H10A H10B CONECT C11 3 F C7 C12 CONECT C12 3 C8 C11 H12 CONECT C13 3 C9 C15 C16 CONECT C14 3 O1 O2 C6 CONECT C15 3 C13 C17 H15 CONECT C16 3 C13 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 S C17 C18 CONECT C20 4 S H20 H20A H20B CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET SFI 41 HETSYN SFI sulindac sulfide HETNAM SFI 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl HETNAM 2 SFI )methylidene]inden-1-yl]ethanoic acid FORMUL SFI C20 H17 F1 O2 S1 RESIDUE SFK 40 CONECT CAR 4 CAQ H1 H2 H3 CONECT CAQ 4 CAR CAS CAP H4 CONECT CAS 4 CAQ H5 H6 H7 CONECT CAP 4 CAQ CAO H8 H9 CONECT CAO 4 CAP CAM H10 H11 CONECT CAM 3 CAO OAN N CONECT OAN 1 CAM CONECT N 3 CAM CA H12 CONECT CA 4 N C CB H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H14 CONECT CB 4 CA CG H15 H16 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H17 CONECT CE1 3 CD1 CZ H18 CONECT CZ 3 CE1 CE2 H19 CONECT CE2 3 CZ CD2 H20 CONECT CD2 3 CG CE2 H21 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 N CONECT H13 1 CA CONECT H14 1 OXT CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CD1 CONECT H18 1 CE1 CONECT H19 1 CZ CONECT H20 1 CE2 CONECT H21 1 CD2 END HET SFK 40 HETNAM SFK N-(4-methylpentanoyl)-L-phenylalanine FORMUL SFK C15 H21 N1 O3 RESIDUE SFM 109 CONECT C54 4 C53 H541 H542 H543 CONECT C53 3 C54 O71 C52 CONECT O71 1 C53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C52 C14 H511 H512 CONECT C14 4 C51 C13 C15 H14 CONECT C13 3 C14 O70 N12 CONECT O70 1 C13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C55 C10 H11 CONECT C55 4 C11 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT C10 3 C11 N9 O69 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 H581 H582 CONECT C59 3 C58 C64 C60 CONECT C64 3 C59 C63 H64 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C62 O68 C60 CONECT O68 2 C61 H68 CONECT C60 3 C59 C61 H60 CONECT C7 3 C8 O67 N6 CONECT O67 1 C7 CONECT N6 3 C7 C5 N65 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N65 C1 H2 CONECT N65 3 N6 C2 H65 CONECT C1 3 C2 O66 O65 CONECT O66 1 C1 CONECT O65 2 C1 C23 CONECT C23 4 O65 C22 C24 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 O73 C16 H17 CONECT O73 2 C17 H73 CONECT C16 4 C17 C50 C15 H16 CONECT C50 4 C16 H501 H502 H503 CONECT C15 4 C14 C16 O72 H15 CONECT O72 2 C15 H72 CONECT C24 3 C23 C49 C25 CONECT C49 4 C24 H491 H492 H493 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 O78 H261 H262 CONECT O78 2 C26 H78 CONECT O69 1 C10 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H14 1 C14 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H68 1 O68 CONECT H60 1 C60 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H65 1 N65 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H73 1 O73 CONECT H16 1 C16 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H78 1 O78 END HET SFM 109 HETSYN SFM ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A HETNAM SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROX HETNAM 2 SFM Y-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPEN HETNAM 3 SFM YL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7, HETNAM 4 SFM 25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8, HETNAM 5 SFM 20-TETRAONE FORMUL SFM C39 H56 N4 O10 RESIDUE SFN 5 CONECT S 4 O1 O2 O3 HS1 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT HS1 1 S END HET SFN 5 HETNAM SFN SULFONATE GROUP FORMUL SFN H1 O3 S1 1- RESIDUE SFO 7 CONECT S 4 O1 O2 O3 HS1 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 2 S HO3 CONECT HO3 1 O3 CONECT HS1 1 S CONECT HO2 1 O2 END HET SFO 7 HETNAM SFO SULFONIC ACID FORMUL SFO H3 O3 S1 RESIDUE SFP 98 CONECT C1 3 C2 C2C H1 CONECT C2 3 C1 C2A H2 CONECT C2A 3 C2 N2B CA CONECT N2B 3 C2A C2C H2B CONECT C2C 3 C1 N2B CD CONECT CA 3 C2A C4C C28 CONECT C4C 3 CA C3 N4B CONECT C3 3 C4C C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 N4B CB CONECT N4B 2 C4C C4A CONECT CB 3 C4A C6C C20 CONECT C6C 3 CB C5 N6B CONECT C5 3 C6C C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 N6B CC CONECT N6B 3 C6C C6A H6B CONECT CC 3 C6A C8C C12 CONECT C8C 3 CC C7 N8B CONECT C7 3 C8C C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 N8B CD CONECT N8B 2 C8C C8A CONECT CD 3 C2C C8A C24 CONECT C9 3 C10 C14 S1 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 H15 CONECT C12 3 CC C11 C13 CONECT C13 3 C12 C14 H9 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C20 H17 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S2 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CB C15 C19 CONECT C21 3 C22 C26 S3 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 CD C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C28 C32 H27 CONECT C28 3 CA C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S4 CONECT C32 3 C27 C31 H32 CONECT S1 4 C9 O2 O3 O4 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O4 2 S1 HO4 CONECT S2 4 C17 O5 O6 O7 CONECT O5 1 S2 CONECT O6 2 S2 HO6 CONECT O7 2 S2 HO7 CONECT S3 4 C21 O8 O9 O10 CONECT O8 1 S3 CONECT O9 2 S3 HO9 CONECT O10 2 S3 H10 CONECT S4 4 C31 O11 O12 O13 CONECT O11 2 S4 H11 CONECT O12 1 S4 CONECT O13 2 S4 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2B 1 N2B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6B 1 N6B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C10 CONECT H15 1 C11 CONECT H9 1 C13 CONECT H14 1 C14 CONECT H17 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET SFP 98 HETNAM SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHIN HETNAM 2 SFP E FORMUL SFP C44 H34 N4 O12 S4 4- RESIDUE SFR 37 CONECT O72 2 C7 HO72 CONECT C7 3 O72 C6 O71 CONECT C6 4 C7 C5 C61 H6 CONECT N4 3 C5 C3 HN4 CONECT C5 4 C6 N4 S1 H5 CONECT C3 3 N4 C2 C31 CONECT C2 3 C3 S1 C14 CONECT S1 2 C5 C2 CONECT C31 3 C3 O32 O31 CONECT O71 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO62 CONECT C62 4 C61 H62 H62A H62B CONECT C14 4 C2 C15 O18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 O18 H17 H17A CONECT O18 2 C14 C17 CONECT O32 1 C31 CONECT O31 2 C31 HO31 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C61 CONECT HO62 1 O62 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO72 1 O72 CONECT HO31 1 O31 END HET SFR 37 HETNAM SFR (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-tetr HETNAM 2 SFR ahydrofuran-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic HETNAM 3 SFR acid FORMUL SFR C12 H17 N1 O6 S1 RESIDUE SFT 155 CONECT C42 4 C32 H2'1 H2'2 H2'3 CONECT C32 4 C42 C22 H2A1 H2A2 CONECT C22 4 C32 CCA H2B1 H2B2 CONECT CCA 4 C22 C02 H2C1 H2C2 CONECT C02 4 CCA C91 H2D1 H2D2 CONECT C91 4 C02 C81 H1'1 H1'2 CONECT C81 4 C91 C71 H1A1 H1A2 CONECT C71 4 C81 C61 H1B1 H1B2 CONECT C61 4 C71 C51 H1C1 H1C2 CONECT C51 4 C61 C41 H1D1 H1D2 CONECT C41 4 C51 C31 H1E1 H1E2 CONECT C31 4 C41 C21 H1F1 H1F2 CONECT C21 4 C31 CBA H1G1 H1G2 CONECT CBA 4 C21 C01 H1H1 H1H2 CONECT C01 4 CBA C9' H1I1 H1I2 CONECT C9' 4 C01 C8' H9'1 H9'2 CONECT C8' 4 C9' C7' H8'1 H8'2 CONECT C7' 4 C8' C6' H7'1 H7'2 CONECT C6' 4 C7' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HA CONECT C1' 3 C2' O1' N1 CONECT O1' 1 C1' CONECT N1 3 C1' C2 H1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 4 C2 O1 HA1 HB2 CONECT O1 2 C1 C1B CONECT C1B 4 O1 C2B O5' H1' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HB CONECT O5' 2 C1B C5B CONECT C5B 4 O5' C6B C4B H5' CONECT C6B 4 C5B O6' H6A1 H6A2 CONECT O6' 2 C6B H6' CONECT C4B 4 C5B O4' C3B H4' CONECT O4' 2 C4B HC CONECT C3B 4 C2B C4B O3' H3' CONECT O3' 2 C3B S CONECT S 4 O3' O3S O1S O2S CONECT O3S 1 S CONECT O1S 2 S H1S CONECT O2S 1 S CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HD CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H2'1 1 C42 CONECT H2'2 1 C42 CONECT H2'3 1 C42 CONECT H2A1 1 C32 CONECT H2A2 1 C32 CONECT H2B1 1 C22 CONECT H2B2 1 C22 CONECT H2C1 1 CCA CONECT H2C2 1 CCA CONECT H2D1 1 C02 CONECT H2D2 1 C02 CONECT H1'1 1 C91 CONECT H1'2 1 C91 CONECT H1A1 1 C81 CONECT H1A2 1 C81 CONECT H1B1 1 C71 CONECT H1B2 1 C71 CONECT H1C1 1 C61 CONECT H1C2 1 C61 CONECT H1D1 1 C51 CONECT H1D2 1 C51 CONECT H1E1 1 C41 CONECT H1E2 1 C41 CONECT H1F1 1 C31 CONECT H1F2 1 C31 CONECT H1G1 1 C21 CONECT H1G2 1 C21 CONECT H1H1 1 CBA CONECT H1H2 1 CBA CONECT H1I1 1 C01 CONECT H1I2 1 C01 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H1 1 N1 CONECT H2 1 C2 CONECT HA1 1 C1 CONECT HB2 1 C1 CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT HB 1 O2B CONECT H5' 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H6' 1 O6' CONECT H4' 1 C4B CONECT HC 1 O4' CONECT H3' 1 C3B CONECT H1S 1 O1S CONECT H3 1 C3 CONECT HD 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SFT 155 HETSYN SFT SULFATIDE HETNAM SFT SULFOGALACTOCERAMIDE FORMUL SFT C48 H93 N1 O12 S1 RESIDUE SFU 26 CONECT C1 4 C2 O5 SE H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61C H62C H63C CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT CM 4 SE HM1 HM2 HM3 CONECT SE 2 C1 CM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET SFU 26 HETSYN SFU METHYL 1-SELENO-ALPHA-L-FUCOPYRANOSIDE HETNAM SFU METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE FORMUL SFU C7 H14 O4 Se1 RESIDUE SFX 40 CONECT F15 1 C12 CONECT C12 4 F15 F13 F14 C9 CONECT F13 1 C12 CONECT F14 1 C12 CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 O5 CONECT C11 3 C6 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O5 2 C6 C3 CONECT C3 4 O5 C2 C16 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N4 H1 H1A CONECT N4 3 C1 C22 H171 CONECT C22 4 N4 H22 H22A H181 CONECT C16 3 C3 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H171 1 N4 CONECT H181 1 C22 END HET SFX 40 HETSYN SFX Fluoxetine HETNAM SFX (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]pr HETNAM 2 SFX opan-1-amine FORMUL SFX C17 H18 F3 N1 O1 RESIDUE SFY 28 CONECT OAB 1 SAQ CONECT SAQ 4 OAB OAC CAP NAM CONECT OAC 1 SAQ CONECT CAP 3 SAQ CAJ CAK CONECT CAJ 3 CAP CAH H1 CONECT CAH 3 CAJ CAN H2 CONECT CAN 3 CAH NAA CAI CONECT NAA 3 CAN H3 H4 CONECT CAI 3 CAN CAK H5 CONECT CAK 3 CAP CAI H6 CONECT NAM 3 SAQ CAO H7 CONECT CAO 3 NAM CAG NAL CONECT CAG 3 CAO CAE H8 CONECT CAE 3 CAG CAD H9 CONECT CAD 3 CAE CAF H10 CONECT CAF 3 CAD NAL H11 CONECT NAL 2 CAO CAF CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 NAA CONECT H4 1 NAA CONECT H5 1 CAI CONECT H6 1 CAK CONECT H7 1 NAM CONECT H8 1 CAG CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 CAF END HET SFY 28 HETSYN SFY Sulfapyridine HETNAM SFY 4-amino-N-(pyridin-2-yl)benzenesulfonamide FORMUL SFY C11 H11 N3 O2 S1 RESIDUE SG1 30 CONECT S1 4 C2 N17 O18 O19 CONECT C2 3 S1 C3 C16 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N6 C12 CONECT N6 3 C5 C7 C11 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 3 C5 N13 C16 CONECT N13 3 C12 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT C16 3 C2 C12 H161 CONECT N17 3 S1 H171 H172 CONECT O18 1 S1 CONECT O19 1 S1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 END HET SG1 30 HETNAM SG1 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE FORMUL SG1 C10 H11 N3 O5 S1 RESIDUE SG2 23 CONECT S1 4 C2 N12 O13 O14 CONECT C2 3 S1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N C10 CONECT N 3 C5 C6 S7 CONECT C6 4 N H61 H62 H63 CONECT S7 2 N C8 CONECT C8 3 S7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C5 C8 C11 CONECT C11 3 C2 C10 H111 CONECT N12 3 S1 H121 H122 CONECT O13 1 S1 CONECT O14 1 S1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H111 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 END HET SG2 23 HETNAM SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFON HETNAM 2 SG2 IC ACID AMIDE FORMUL SG2 C8 H8 N2 O3 S2 RESIDUE SG3 25 CONECT O3 2 P H3 CONECT P 4 O3 O4 O2 C5 CONECT O4 2 P H4 CONECT O2 1 P CONECT C5 3 P C6 H5C2 CONECT C6 3 C5 C7 H6C2 CONECT C7 4 C6 O13 C8 H7 CONECT O13 2 C7 H13 CONECT C8 4 C7 C12 F11 C9 CONECT C12 4 C8 H121 H122 H123 CONECT F11 1 C8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 H10 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5C2 1 C5 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 O10 END HET SG3 25 HETNAM SG3 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1- HETNAM 2 SG3 YL]PHOSPHONIC ACID FORMUL SG3 C6 H12 F1 O5 P1 RESIDUE SG4 39 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CAY CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAX CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 SAI CONECT OAB 1 SAI CONECT NAH 3 SAI HNAH HNAA CONECT SAI 4 O6 OAB NAH OAQ CONECT OAQ 1 SAI CONECT OAW 1 CAX CONECT CAX 3 O4 OAW CBA CONECT CAY 3 O3 OAZ CBB CONECT OAZ 1 CAY CONECT CBA 4 CAX HBA HBAA HBAB CONECT CBB 4 CAY HBB HBBA HBBB CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET SG4 39 HETNAM SG4 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose FORMUL SG4 C10 H17 N1 O10 S1 RESIDUE SG5 53 CONECT C1 4 O5 C2 O1A H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 C3 O2A H2 CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O5 C4 C5A H5 CONECT O1A 2 C1 HO1A CONECT O2A 2 C2 C2B CONECT C2B 3 O2A O2C C2D CONECT O2C 1 C2B CONECT C2D 4 C2B C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT O3A 2 C3 C3B CONECT C3B 3 O3A O3C C3D CONECT O3C 1 C3B CONECT C3D 4 C3B C3E H3D H3DA CONECT C3E 4 C3D H3E H3EA H3EB CONECT O4A 2 C4 C4B CONECT C4B 3 O4A O4C C4D CONECT O4C 1 C4B CONECT C4D 4 C4B C4E H4D H4DA CONECT C4E 4 C4D H4E H4EA H4EB CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1A 1 O1A CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3EB 1 C3E CONECT H4D 1 C4D CONECT H4DA 1 C4D CONECT H4E 1 C4E CONECT H4EA 1 C4E CONECT H4EB 1 C4E CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F END HET SG5 53 HETNAM SG5 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyrano HETNAM 2 SG5 se FORMUL SG5 C15 H25 N1 O11 S1 RESIDUE SG6 34 CONECT C1 4 O5 C2 O1A H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 C3 O2A H2 CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O5 C4 C5A H5 CONECT O1A 2 C1 HO1A CONECT O2A 2 C2 HO2A CONECT O3A 2 C3 HO3A CONECT O4A 2 C4 C4C CONECT C4B 4 C4C H4B H4BA H4BB CONECT C4C 3 O4A C4B O4D CONECT O4D 1 C4C CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1A 1 O1A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F END HET SG6 34 HETNAM SG6 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose FORMUL SG6 C8 H15 N1 O9 S1 RESIDUE SG7 39 CONECT C1 4 O5 C2 O1A H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 C3 O2A H2 CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O5 C4 C5A H5 CONECT O1A 2 C1 HO1A CONECT O2A 2 C2 HO2A CONECT O3A 2 C3 C3B CONECT C3B 3 O3A C3C O3D CONECT C3C 4 C3B H3C H3CA H3CB CONECT O3D 1 C3B CONECT O4A 2 C4 C4C CONECT C4B 4 C4C H4B H4BA H4BB CONECT C4C 3 O4A C4B O4D CONECT O4D 1 C4C CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1A 1 O1A CONECT HO2A 1 O2A CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3CB 1 C3C CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F END HET SG7 39 HETNAM SG7 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose FORMUL SG7 C10 H17 N1 O10 S1 RESIDUE SGA 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 S CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET SGA 28 HETNAM SGA O3-SULFONYLGALACTOSE FORMUL SGA C6 H12 O9 S1 RESIDUE SGB 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O1 1 P1 CONECT P1 4 OG O1 C1 O2 CONECT C1 4 P1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C2 CONECT C2 4 O2 C4 C3 H2 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 END HET SGB 30 HETNAM SGB O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE FORMUL SGB C7 H16 N1 O5 P1 RESIDUE SGC 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H1O CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H1O 1 O1 CONECT H2 1 C2 CONECT H2O 1 O2 CONECT H3 1 C3 CONECT H3O 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H4S 1 S4 END HET SGC 24 HETNAM SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE FORMUL SGC C6 H12 O5 S1 RESIDUE SGE 40 CONECT NAA 3 CAC CAG CAY CONECT CAB 3 CAF CAG CAH CONECT CAC 3 NAA CAD CAE CONECT CAD 3 CAC CAF CAM CONECT CAE 3 CAC CAI CAJ CONECT CAF 3 CAB CAD CAO CONECT CAG 4 NAA CAB HAG HAGA CONECT CAH 3 CAB CAP OAQ CONECT CAI 3 CAE CAK HAI CONECT CAJ 3 CAE CAN CAW CONECT CAK 3 CAI CAL OAR CONECT CAL 3 CAK CAN OAS CONECT CAM 3 CAD CAW HAM CONECT CAN 3 CAJ CAL HAN CONECT CAO 3 CAF CAX HAO CONECT CAP 3 CAH OAT CAX CONECT OAQ 2 CAH CAU CONECT OAR 2 CAK CAV CONECT OAS 2 CAL CAV CONECT OAT 2 CAP CAU CONECT CAU 4 OAQ OAT HAU HAUA CONECT CAV 4 OAR OAS HAV HAVA CONECT CAW 3 CAJ CAM HAW CONECT CAX 3 CAO CAP HAX CONECT CAY 4 NAA HAY HAYA HAYB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY END HET SGE 40 HETNAM SGE 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dio HETNAM 2 SGE xolo[4,5-i]phenanthridine FORMUL SGE C20 H15 N1 O4 RESIDUE SGF 83 CONECT C17 4 C16 H1 H2 H3 CONECT C16 4 C17 C15 H4 H5 CONECT C15 4 C16 C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C9 H16 H17 CONECT C9 4 C10 C8 H18 H19 CONECT C8 4 C9 C7 H20 H21 CONECT C7 4 C8 C6 H22 H23 CONECT C6 4 C7 C5 H24 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 4 C3 O1 C1 H30 CONECT O1 2 C2 H31 CONECT C1 4 C2 C N H32 CONECT C 4 C1 O H33 H34 CONECT O 2 C C43 CONECT C43 4 O C44 O6 H35 CONECT C44 4 C43 O3 C45 H36 CONECT O3 2 C44 H37 CONECT O6 2 C43 C47 CONECT C47 4 O6 C48 C46 H38 CONECT C48 4 C47 O7 H39 H40 CONECT O7 2 C48 H41 CONECT C46 4 C47 O5 C45 H42 CONECT O5 2 C46 H43 CONECT C45 4 C44 C46 O4 H44 CONECT O4 2 C45 S CONECT S 4 O4 O10 O9 O8 CONECT O10 1 S CONECT O9 1 S CONECT O8 2 S H48 CONECT N 3 C1 H45 H46 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 O1 CONECT H32 1 C1 CONECT H33 1 C CONECT H34 1 C CONECT H35 1 C43 CONECT H36 1 C44 CONECT H37 1 O3 CONECT H38 1 C47 CONECT H39 1 C48 CONECT H40 1 C48 CONECT H41 1 O7 CONECT H42 1 C46 CONECT H43 1 O5 CONECT H44 1 C45 CONECT H45 1 N CONECT H46 1 N CONECT H48 1 O8 END HET SGF 83 HETSYN SGF Sphingosine-1-galactoside-3-sulfate HETNAM SGF (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo HETNAM 2 SGF -beta-D-galactopyranoside FORMUL SGF C24 H47 N1 O10 S1 RESIDUE SGI 23 CONECT O 1 C CONECT C 3 O N CA CONECT N 3 C HN1 HN2 CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET SGI 23 HETNAM SGI 3-(4-hydroxyphenyl)propanamide FORMUL SGI C9 H11 N1 O2 RESIDUE SGL 15 CONECT C1 4 S1 C2 H11 H12 CONECT S1 2 C1 O4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT O4 2 S1 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET SGL 15 HETNAM SGL 1-HYDROXY-1-THIO-GLYCEROL FORMUL SGL C3 H8 O3 S1 RESIDUE SGM 14 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT S1 2 C1 HS1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HS1 1 S1 END HET SGM 14 HETNAM SGM MONOTHIOGLYCEROL FORMUL SGM C3 H8 O2 S1 RESIDUE SGN 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N 3 C2 S1 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S2 CONECT S1 4 N O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HOS3 CONECT S2 4 O6 O4S O5S O6S CONECT O4S 1 S2 CONECT O5S 1 S2 CONECT O6S 2 S2 HOS6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOS3 1 O3S CONECT HOS6 1 O6S END HET SGN 33 HETNAM SGN N,O6-DISULFO-GLUCOSAMINE FORMUL SGN C6 H13 N1 O11 S2 RESIDUE SGP 35 CONECT P 4 S1P O1P O3' O2' CONECT S1P 1 P CONECT O1P 2 P HOP1 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP1 1 O1P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET SGP 35 HETNAM SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE FORMUL SGP C10 H12 N5 O6 P1 S1 RESIDUE SGR 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT N4 3 P1 H4N1 H4N2 CONECT P1 4 OG N4 O5 O2 CONECT O5 1 P1 CONECT O2 2 P1 C3 CONECT C3 4 O2 H3C1 H3C2 H3C3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HXT 1 OXT CONECT H1 1 CA CONECT H2 1 N END HET SGR 23 HETNAM SGR O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE FORMUL SGR C4 H11 N2 O5 P1 RESIDUE SGS 49 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H18 CONECT O1 2 C1 C13 CONECT C13 3 O1 O32 C21 CONECT O32 1 C13 CONECT C21 3 C13 C25 H1 CONECT C25 3 C21 C26 H2 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 O5A C29 CONECT O5A 2 C28 C7 CONECT C7 4 O5A H7 H6 H5 CONECT C29 3 C28 O35 C30 CONECT O35 2 C29 H9 CONECT C30 3 C29 O37 C31 CONECT O37 2 C30 C38 CONECT C38 4 O37 H10 H11 H12 CONECT C31 3 C26 C30 H4 CONECT C2 4 C1 O13 C3 H17 CONECT O13 2 C2 H22 CONECT C3 4 C2 O3 C4 H16 CONECT O3 2 C3 H20 CONECT C4 4 C3 O4 C5 H15 CONECT O4 2 C4 H19 CONECT C5 4 O5 C4 C6 H31 CONECT C6 4 C5 O6 H32 H33 CONECT O6 2 C6 H34 CONECT H18 1 C1 CONECT H1 1 C21 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H7 1 C7 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H9 1 O35 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H4 1 C31 CONECT H17 1 C2 CONECT H22 1 O13 CONECT H16 1 C3 CONECT H20 1 O3 CONECT H15 1 C4 CONECT H19 1 O4 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 O6 END HET SGS 49 HETSYN SGS 1-O-SINAPOYL-BETA-D-GLUCOSE HETNAM SGS (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYD HETNAM 2 SGS ROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHE HETNAM 3 SGS NYL)ACRYLATE FORMUL SGS C17 H22 O10 RESIDUE SGV 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 3 C7 N11 O12 CONECT N11 3 C10 HN11 HN1A CONECT O12 1 C10 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET SGV 37 HETSYN SGV 4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimid HETSYN 2 SGV ine-5-carboxamide HETNAM SGV SANGIVAMYCIN FORMUL SGV C12 H15 N5 O5 RESIDUE SGX 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HA1 HB2 CONECT OG 2 CB P2 CONECT O1 1 P2 CONECT P2 4 OG O1 N3 O2 CONECT N3 3 P2 H3N1 H3N2 CONECT O2 2 P2 C1 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT OXT 2 C HA CONECT H 1 N CONECT HA1 1 CB CONECT HB2 1 CB CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 OXT CONECT H1 1 CA CONECT H2 1 N END HET SGX 23 HETNAM SGX O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE FORMUL SGX C4 H11 N2 O5 P1 RESIDUE SH1 67 CONECT C1 4 C2 S1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C9 H1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 4 C9 O3 H101 H102 CONECT O3 2 C10 H3 CONECT C11 3 C9 O4 N2 CONECT O4 1 C11 CONECT N2 3 C11 C12 H2 CONECT C12 4 N2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O5 N3 CONECT O5 1 C14 CONECT N3 3 C14 C15 HA CONECT C15 4 N3 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N4 H181 H182 CONECT N4 2 C18 C19 CONECT C19 3 N4 N5 N6 CONECT N5 3 C19 H5N1 H5N2 CONECT N6 3 C19 H6N1 H6N2 CONECT C20 4 C15 O6 H201 H202 CONECT O6 2 C20 HB CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 O3 CONECT H2 1 N2 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HA 1 N3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HB 1 O6 END HET SH1 67 HETNAM SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINO HETNAM 2 SH1 METHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE FORMUL SH1 C20 H34 N6 O6 S1 RESIDUE SH4 42 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 P1 C10 H91 H92 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N1 C16 CONECT N1 3 C13 C14 HN1 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C13 C17 H16 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET SH4 42 HETSYN SH4 (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE HETNAM SH4 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE FORMUL SH4 C17 H19 N1 O4 P1 1- RESIDUE SHA 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 O9 HN8 CONECT O9 2 N8 HO9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HN8 1 N8 CONECT HO9 1 O9 END HET SHA 18 HETNAM SHA SALICYLHYDROXAMIC ACID FORMUL SHA C7 H7 N1 O3 RESIDUE SHB 26 CONECT C1 4 C2 O5 O7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C4 HO4 CONECT C5 4 C6 O5 C4 H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 CH3 CONECT CH3 4 O6B HH3 HH3A HH3B CONECT O5 2 C1 C5 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O7 2 C1 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H12 1 O7 END HET SHB 26 HETNAM SHB methyl beta-D-galactopyranuronate FORMUL SHB C7 H12 O7 RESIDUE SHC 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HXT 1 OXT END HET SHC 32 HETNAM SHC S-HEXYLCYSTEINE FORMUL SHC C9 H19 N1 O2 S1 RESIDUE SHD 24 CONECT C1 4 C2 O4 H11 O6 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H111 CONECT C4 4 C3 C5 O3 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 O5 H16 H26 CONECT O1 2 C2 H12 CONECT O2 2 C3 HO3 CONECT O3 2 C4 HO4 CONECT O4 2 C1 C5 CONECT O5 2 C6 HO6 CONECT H11 1 C1 CONECT O6 2 C1 H121 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT HO3 1 O2 CONECT HO4 1 O3 CONECT HO6 1 O5 CONECT H111 1 C3 CONECT H12 1 O1 CONECT H121 1 O6 END HET SHD 24 HETNAM SHD alpha-D-altropyranose FORMUL SHD C6 H12 O6 RESIDUE SHF 16 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 H51 H52 H53 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 HO1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 OH1 END HET SHF 16 HETSYN SHF LEVULINIC ACID HETNAM SHF LAEVULINIC ACID FORMUL SHF C5 H8 O3 RESIDUE SHG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 H11 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 O1 END HET SHG 23 HETNAM SHG 2-deoxy-2-fluoro-beta-D-glucopyranose FORMUL SHG C6 H11 F1 O5 RESIDUE SHH 39 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT N1 3 O1 C1 HN1 CONECT C1 3 O2 N1 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O3 N2 CONECT O3 1 C8 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET SHH 39 HETSYN SHH SAHA HETNAM SHH OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE FORMUL SHH C14 H20 N2 O3 RESIDUE SHI 20 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C5 3 O1 C4 HC5 CONECT C4 3 C5 C3 C41 CONECT C3 3 N2 C4 O31 CONECT O31 2 C3 H31 CONECT C41 4 C4 C42 H411 H412 CONECT C42 4 C41 N1 C43 HC42 CONECT N1 3 C42 HN11 HN12 CONECT C43 3 C42 O41 O42 CONECT O41 1 C43 CONECT O42 2 C43 HO42 CONECT HC5 1 C5 CONECT H31 1 O31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HC42 1 C42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO42 1 O42 END HET SHI 20 HETSYN SHI (S)-DES-ME-AMPA HETNAM SHI (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID FORMUL SHI C6 H8 N2 O4 RESIDUE SHL 18 CONECT OAD 1 CAH CONECT CAH 3 OAD OAA CAK CONECT OAA 2 CAH H1 CONECT CAK 3 CAH OAG CAE CONECT OAG 2 CAK CAF CONECT CAF 3 OAG CAL CAJ CONECT CAL 4 CAF H2 H3 H4 CONECT CAJ 3 CAF OAC CAI CONECT OAC 2 CAJ H5 CONECT CAI 3 CAJ CAE OAB CONECT CAE 3 CAK CAI H6 CONECT OAB 1 CAI CONECT H1 1 OAA CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 OAC CONECT H6 1 CAE END HET SHL 18 HETSYN SHL Comenic acid HETNAM SHL 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid FORMUL SHL C7 H6 O5 RESIDUE SHM 35 CONECT C1 4 C2 N5 C8 H11 CONECT C2 4 C1 N3 C6 H12 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O17 CONECT N5 3 C1 C4 HN5 CONECT C6 4 C2 S7 C9 H6 CONECT S7 2 C6 C8 CONECT C8 4 C1 S7 H81 H82 CONECT C9 4 C6 C10 H11A H21 CONECT C10 4 C9 C11 H12A H22 CONECT C11 4 C10 C12 H13 H23 CONECT C12 4 C11 C13 H14 H24 CONECT C13 4 C12 C14 H15 H25 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT O17 1 C4 CONECT H11 1 C1 CONECT H12 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11A 1 C9 CONECT H21 1 C9 CONECT H12A 1 C10 CONECT H22 1 C10 CONECT H13 1 C11 CONECT H23 1 C11 CONECT H14 1 C12 CONECT H24 1 C12 CONECT H15 1 C13 CONECT H25 1 C13 CONECT H16 1 O16 END HET SHM 35 HETSYN SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC HETSYN 2 SHM ACID HETNAM SHM HOMOBIOTIN FORMUL SHM C11 H18 N2 O3 S1 RESIDUE SHO 18 CONECT CA 4 CB C HAC1 HAC2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG OE1 HDC1 HDC2 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OE1 2 CD HE1 CONECT OXT 1 C CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H 1 O CONECT HE1 1 OE1 END HET SHO 18 HETSYN SHO 5-HYDROXYPENTANOIC ACID HETNAM SHO 5-HYDROXYLAEVULINIC ACID FORMUL SHO C5 H10 O3 RESIDUE SHP 63 CONECT N 3 CA H H2 CONECT CA 4 N C C1B HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1B 3 CA C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C4B C1 CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6' CONECT C1 4 O4B C2 O5 H1 CONECT C2 4 C1 C3 O1 HC2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C2 C1' CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6' 1 C6B CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET SHP 63 HETNAM SHP (4-HYDROXYMALTOSEPHENYL)GLYCINE FORMUL SHP C20 H29 N1 O13 RESIDUE SHR 39 CONECT N1 3 C10 H12 H11 CONECT C10 4 N1 C9 C11 H10 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C8 C6 H72 H71 CONECT C6 4 C7 N H62 H61 CONECT N 3 C6 C4 H CONECT C11 3 C10 O5 O6 CONECT O5 2 C11 HO5 CONECT O6 1 C11 CONECT C4 4 N C3 C5 H4 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C5 3 C4 O3 O4 CONECT O3 2 C5 HO3 CONECT O4 1 C5 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H10 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H 1 N CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET SHR 39 HETNAM SHR N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID FORMUL SHR C11 H20 N2 O6 RESIDUE SHT 52 CONECT S1 2 CC SK CONECT OS3 1 SG2 CONECT SG2 4 OS3 OS1 OS2 CD CONECT OS1 1 SG2 CONECT OS2 2 SG2 HO2S CONECT CD 4 SG2 CC HCD1 HCD2 CONECT CC 4 S1 CD HCC1 HCC2 CONECT SK 2 S1 CK6 CONECT CK6 4 SK CK5 HK61 HK62 CONECT CK5 4 CK6 CK4 HK51 HK52 CONECT CK4 4 CK5 CK3 HK41 HK42 CONECT CK3 4 CK4 CK2 HK31 HK32 CONECT CK2 3 CK3 CK1 HC2K CONECT CK1 3 CK2 CK HC1K CONECT CK 3 CK1 OK N CONECT OK 1 CK CONECT N 3 CK CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CA CG2 O3' HCB CONECT CG2 4 CB HG21 HG22 HG23 CONECT O3' 2 CB P CONECT P 4 O3' O1P O2P O8P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O8P 2 P HOP8 CONECT HO2S 1 OS2 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HK61 1 CK6 CONECT HK62 1 CK6 CONECT HK51 1 CK5 CONECT HK52 1 CK5 CONECT HK41 1 CK4 CONECT HK42 1 CK4 CONECT HK31 1 CK3 CONECT HK32 1 CK3 CONECT HC2K 1 CK2 CONECT HC1K 1 CK1 CONECT HN 1 N CONECT HCA 1 CA CONECT HO 1 O CONECT HCB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 xxCONECT HOP2 1 O2P xxCONECT HOP8 1 O8P END HET SHT 52 HETNAM SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOY HETNAM 2 SHT L}-L-THREONINE FORMUL SHT C13 H24 N1 O10 P1 S3 RESIDUE SHU 21 CONECT C4 3 C5 C3 O4L CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 HC1 HC2 HC3 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 OH1 CONECT O1 1 C1 CONECT OH1 2 C1 HH1 CONECT O4L 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC1 1 C7 CONECT HC2 1 C7 CONECT HC3 1 C7 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HH1 1 OH1 END HET SHU 21 HETSYN SHU SUCCINYLACETONE HETNAM SHU 4,6-DIOXOHEPTANOIC ACID FORMUL SHU C7 H10 O4 RESIDUE SHV 23 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET SHV 23 HETNAM SHV HEPTANOIC ACID FORMUL SHV C7 H14 O2 RESIDUE SHW 69 CONECT C1 3 O1 S1 C2 CONECT O1 1 C1 CONECT S1 2 C1 C43 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT O23 1 P24 CONECT P24 4 O23 O26 O27 O28 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT O28 2 P24 HO28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 S1 C42 H43 H43A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 xxCONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET SHW 69 HETNAM SHW S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu HETNAM 2 SHW tanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctane HETNAM 3 SHW thioate FORMUL SHW C19 H37 N2 O9 P1 S1 RESIDUE SHX 44 CONECT CL 1 C8 CONECT C8 3 CL C7 C9 CONECT C7 3 C8 C19 N2 CONECT C19 4 C7 H1 H2 H3 CONECT N2 2 C7 C6 CONECT C6 3 N2 C5 N3 CONECT C5 3 C6 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C2 N1 H7 CONECT N1 2 C5 C1 CONECT N3 2 C6 C9 CONECT C9 3 C8 N3 N4 CONECT N4 3 C9 C10 H8 CONECT C10 4 N4 C11 C12 H9 CONECT C11 3 C10 N5 O CONECT N5 3 C11 H10 H11 CONECT O 1 C11 CONECT C12 4 C10 C13 H12 H13 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H14 CONECT C17 3 C18 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H17 CONECT C14 3 C13 C15 H18 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 N4 CONECT H9 1 C10 CONECT H10 1 N5 CONECT H11 1 N5 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C18 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C15 CONECT H18 1 C14 END HET SHX 44 HETNAM SHX Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-y HETNAM 2 SHX l]-D-phenylalaninamide FORMUL SHX C19 H18 Cl1 N5 O1 RESIDUE SHY 57 CONECT N1 2 C3 H1N CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H2N1 H2N2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 O20 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 3 C16 N19 O24 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O20 2 C13 H20 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT O24 1 C17 CONECT H1N 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H20 1 O20 CONECT H25 1 C25 END HET SHY 57 HETNAM SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7 HETNAM 2 SHY -HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-Y HETNAM 3 SHY L]BENZENECARBOXIMIDAMIDE FORMUL SHY C24 H24 N4 O5 RESIDUE SI1 58 CONECT N4 3 C18 H41 H42 CONECT N5 2 C18 H51 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H14 CONECT C12 3 C13 C17 H17 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H11 H12 CONECT N3 3 C11 C10 H31 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 C9 H81 CONECT N2 3 C8 C7 H21 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 H32 CONECT N1 3 C5 S1 H13 CONECT S1 4 N1 O2 O1 C1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H22 H23 CONECT C4 4 C1 C3 H43 H44 CONECT C3 4 C4 C2 H33 H34 CONECT C2 4 C3 H24 H25 H26 CONECT C9 4 C8 H91 H92 H93 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H51 1 N5 CONECT H14 1 C13 CONECT H17 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 N3 CONECT H81 1 C8 CONECT H21 1 N2 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H32 1 O3 CONECT H13 1 N1 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H43 1 C4 CONECT H44 1 C4 CONECT H33 1 C3 CONECT H34 1 C3 CONECT H24 1 C2 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET SI1 58 HETNAM SI1 N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZ HETNAM 2 SI1 YL}-L-ALANINAMIDE FORMUL SI1 C18 H29 N5 O5 S1 RESIDUE SI2 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SI2 40 HETNAM SI2 O-SIALIC ACID (CHAIR CONFORMATION) FORMUL SI2 C11 H19 N1 O9 RESIDUE SI3 40 CONECT O1A 2 C1 H1 CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H5 CONECT C5 4 C4 N5 C6 H6 CONECT N5 3 C5 C10 H7 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 H8 H9 H10 CONECT O10 1 C10 CONECT C6 4 C5 O6 C7 H11 CONECT O6 2 C6 H12 CONECT C7 4 C6 O7 C8 H13 CONECT O7 2 C7 H14 CONECT C8 4 C7 O8 C9 H15 CONECT O8 2 C8 H16 CONECT C9 4 C8 O9 H17 H18 CONECT O9 2 C9 H19 CONECT H1 1 O1A CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C5 CONECT H7 1 N5 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C6 CONECT H12 1 O6 CONECT H13 1 C7 CONECT H14 1 O7 CONECT H15 1 C8 CONECT H16 1 O8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 O9 END HET SI3 40 HETSYN SI3 N-acetylneuraminic acid, ketone form HETNAM SI3 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-u HETNAM 2 SI3 losonic acid FORMUL SI3 C11 H19 N1 O9 RESIDUE SIA 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SIA 40 HETNAM SIA O-SIALIC ACID FORMUL SIA C11 H19 N1 O9 RESIDUE SIB 45 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG C5' CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HO 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HC2 1 C2 END HET SIB 45 HETNAM SIB (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO- HETNAM 2 SIB 1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}T HETNAM 3 SIB HIO)BUTANOIC ACID FORMUL SIB C14 H19 N5 O6 S1 RESIDUE SIC 24 CONECT N 3 C3 HN HNA CONECT C3 4 N C2 C4 H3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O5 N1 CONECT O5 1 C5 CONECT N1 3 C2 C5 CA CONECT CA 4 N1 CB C HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB HSG CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HSG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET SIC 24 HETNAM SIC (2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfan HETNAM 2 SIC ylpropanoic acid FORMUL SIC C7 H10 N2 O4 S1 RESIDUE SID 48 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 CM2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 S9 H9 H9A CONECT S9 2 C9 CA9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT CA9 3 S9 OA9 CM9 CONECT OA9 1 CA9 CONECT CM2 4 O2 HM2 HM2A HM2B CONECT CM9 4 CA9 HM9 HM9A HM9B CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM9 1 CM9 CONECT HM9A 1 CM9 CONECT HM9B 1 CM9 END HET SID 48 HETSYN SID 5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glyc HETSYN 2 SID oside HETNAM SID methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D- HETNAM 2 SID glycero-alpha-D-galacto-non-2-ulopyranosidonic acid FORMUL SID C14 H23 N1 O9 S1 RESIDUE SIE 68 CONECT CS1 3 CS2 CS6 CI2 CONECT CS2 3 CS1 CS3 HS2 CONECT CS3 3 CS2 CS4 HS3 CONECT CS4 3 CS3 CS5 OS7 CONECT CS5 3 CS4 CS6 HS5 CONECT CS6 3 CS1 CS5 HS6 CONECT OS7 2 CS4 SS7 CONECT SS7 4 OS7 OS8 OS9 NS0 CONECT OS8 1 SS7 CONECT OS9 1 SS7 CONECT NS0 3 SS7 HS01 HS02 CONECT NI1 3 CI2 CI8 CP1 CONECT CI2 3 CS1 NI1 CI3 CONECT CI3 3 CI2 CI9 HI3 CONECT CI4 3 CI5 CI9 HI4 CONECT CI5 3 CI4 CI6 HI5 CONECT CI6 3 CI5 CI7 O29 CONECT CI7 3 CI6 CI8 HI7 CONECT CI8 3 NI1 CI7 CI9 CONECT CI9 3 CI3 CI4 CI8 CONECT CP1 4 NI1 CP2 HP11 HP12 CONECT CP2 4 CP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 CP8 HP71 HP72 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 CP0 HP91 HP92 CONECT CP0 4 CP9 HP01 HP02 HP03 CONECT O27 1 S27 CONECT S27 4 O27 O28 O29 N20 CONECT O28 1 S27 CONECT O29 2 CI6 S27 CONECT N20 3 S27 H201 H202 CONECT HS2 1 CS2 CONECT HS3 1 CS3 CONECT HS5 1 CS5 CONECT HS6 1 CS6 CONECT HS01 1 NS0 CONECT HS02 1 NS0 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI7 1 CI7 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP01 1 CP0 CONECT HP02 1 CP0 CONECT HP03 1 CP0 CONECT H201 1 N20 CONECT H202 1 N20 END HET SIE 68 HETNAM SIE SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL HETNAM 2 SIE -6-YL ESTER FORMUL SIE C24 H33 N3 O6 S2 RESIDUE SIF 26 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 SI C4 H3 CONECT SI 4 C3 C5 C6 C7 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT C5 4 SI H51 H52 H53 CONECT C6 4 SI H61 H62 H63 CONECT C7 4 SI H71 H72 H73 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET SIF 26 HETNAM SIF 3-TRIMETHYLSILYLSUCCINIC ACID FORMUL SIF C7 H14 O4 Si1 RESIDUE SIG 77 CONECT C1 3 C2 C6 O13 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 O7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 O14 CONECT C6 3 C1 C5 H6 CONECT O7 2 C3 C8 CONECT C8 3 O7 C9 C20 CONECT C9 3 C8 C10 C33 CONECT C10 3 C4 C9 O15 CONECT O12 2 C2 HO2 CONECT O13 2 C1 C26 CONECT O14 2 C5 C16 CONECT O15 1 C10 CONECT C16 4 O14 H161 H162 H163 CONECT C20 4 C8 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 C35 H24 CONECT C25 4 C24 C29 C34 H25 CONECT C26 4 O13 H261 H262 H263 CONECT C27 4 C22 H271 H272 H273 CONECT C28 4 C23 H281 H282 H283 CONECT C29 3 C25 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C36 H32 CONECT C33 4 C9 H331 H332 H333 CONECT C34 4 C25 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C36 H391 H392 H393 CONECT H6 1 C6 CONECT HO2 1 O12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET SIG 77 HETNAM SIG STIGMATELLIN FORMUL SIG C30 H42 O5 RESIDUE SIH 65 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 O11 C12 H11 CONECT O11 2 C11 CH1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT CH1 3 O11 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 HH21 HH22 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 HOH5 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HOH5 1 OH5 END HET SIH 65 HETNAM SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE FORMUL SIH C25 H34 O6 RESIDUE SII 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C7 4 N2 C5 H7 H7A CONECT C8 3 C9 N1 O1 CONECT C9 4 C8 H9 H9A H9B CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 F1 CONECT C16 4 C20 C17 H16 H16A CONECT C19 4 N2 C18 H19 H19A CONECT C20 4 C16 N2 H20 H20A CONECT C21 3 N4 N5 C17 CONECT C22 3 O2 N3 N4 CONECT C24 4 C23 C25 H24 H24A CONECT C27 4 C26 C28 H27 H27A CONECT F1 1 C15 CONECT N1 3 C2 C8 HN1 CONECT O1 1 C8 CONECT N2 3 C7 C19 C20 CONECT O2 1 C22 CONECT N3 3 C11 C22 C17 CONECT C4 3 C3 C5 H4 CONECT N4 2 C21 C22 CONECT C5 3 C7 C4 C6 CONECT N5 3 C21 C25 HN5 CONECT C6 3 C1 C5 H6 CONECT C17 4 C16 C21 N3 C18 CONECT C18 4 C19 C17 H18 H18A CONECT C23 4 C24 C28 H23 H23A CONECT C25 4 C24 N5 C26 H25 CONECT C26 4 C27 C25 H26 H26A CONECT C28 4 C27 C23 H28 H28A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 END HET SII 70 HETNAM SII N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3 HETNAM 2 SII ,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamid HETNAM 3 SII e FORMUL SII C28 H34 F1 N5 O2 RESIDUE SIJ 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C9 H101 H102 CONECT C9 4 C10 C4 H91C H92C CONECT C4 4 C9 C3 N2 C5 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT N2 3 C4 C8 H2 CONECT C8 4 N2 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET SIJ 40 HETNAM SIJ 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE FORMUL SIJ C14 H20 N6 RESIDUE SIL 41 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 H51 H52 CONECT C7 4 C5 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 P16 H131 H132 CONECT P16 4 C13 O20 O21 O1 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 C24 H231 H232 CONECT C24 4 C23 C27 O28 H24 CONECT C27 4 C24 O31 H271 H272 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 H341 H342 H343 CONECT C38 4 C30 H381 H382 H383 CONECT O1 2 P16 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 xxCONECT HO1 1 O1 END HET SIL 41 HETSYN SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSP HETSYN 2 SIL HONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE HETNAM SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE HETNAM 2 SIL X-5-ENYLPHOSPHONATE FORMUL SIL C12 H23 O5 P1 RESIDUE SIM 71 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 C24 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 C23 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT C23 4 C19 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET SIM 71 HETSYN SIM DIMETHYL-COMPACTIN HETNAM SIM Simvastatin acid FORMUL SIM C25 H40 O6 RESIDUE SIN 14 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 END HET SIN 14 HETNAM SIN SUCCINIC ACID FORMUL SIN C4 H6 O4 RESIDUE SIO 53 CONECT OA4 1 CA4 CONECT CA4 3 OA4 CM4 O4 CONECT CM4 4 CA4 HM4 HM4A HM4B CONECT O4 2 CA4 C4 CONECT C4 4 O4 C5 C3 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 O2 C1 O6 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM2 HM2A HM2B CONECT C1 3 C2 O1 O3 CONECT O1 2 C1 HO1 CONECT O3 1 C1 CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 CA9 CONECT CA9 3 O9 OA9 CM9 CONECT OA9 1 CA9 CONECT CM9 4 CA9 HM9 HM9A HM9B CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HM9 1 CM9 CONECT HM9A 1 CM9 CONECT HM9B 1 CM9 END HET SIO 53 HETNAM SIO methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-gl HETNAM 2 SIO ycero-alpha-D-galacto-non-2-ulopyranosidonic acid FORMUL SIO C16 H25 N1 O11 RESIDUE SIR 107 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 C1A C4A CO CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A CMA CDA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CDA 4 C2A CEA HDA1 HDA2 CONECT CEA 3 CDA O4A O3A CONECT O4A 2 CEA H4A CONECT O3A 1 CEA CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA O1A O2A CONECT O1A 1 CCA CONECT O2A 2 CCA H2A CONECT C4A 3 CHB NA C3A CONECT NB 3 C4B CO C1B CONECT C2B 4 CMB CDB C3B C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CDB 4 C2B CEB HDB1 HDB2 CONECT CEB 3 CDB O3B O4B CONECT O3B 2 CEB HA CONECT O4B 1 CEB CONECT CAB 4 CBB C3B HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB O1B O2B CONECT O1B 2 CCB HB CONECT O2B 1 CCB CONECT C4B 3 CHC NB C3B CONECT NC 3 C1C C4C CO CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C CDC C3C CONECT CDC 4 C2C CEC HDC1 HDC2 CONECT CEC 3 CDC O3C O4C CONECT O3C 2 CEC H3C CONECT O4C 1 CEC CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CCC HBC1 HBC2 CONECT CCC 3 CBC O1C O2C CONECT O1C 1 CCC CONECT O2C 2 CCC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 C1D CO C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D CAD C3D CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CCD HBD1 HBD2 CONECT CCD 3 CBD O1D O2D CONECT O1D 1 CCD CONECT O2D 2 CCD H2D CONECT C3D 3 C2D CDD C4D CONECT CDD 4 C3D CED HDD1 HDD2 CONECT CED 3 CDD O4D O3D CONECT CO 4 NA NB NC ND CONECT C3B 3 C2B CAB C4B CONECT O4D 2 CED H4D CONECT C1B 4 CHB NB C2B H1B CONECT O3D 1 CED CONECT C3A 4 C2A CAA C4A H3A CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT H1B 1 C1B CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT H3A 1 C3A CONECT H4A 1 O4A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT HA 1 O3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HB 1 O1B CONECT HDC1 1 CDC CONECT HDC2 1 CDC CONECT H3C 1 O3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT H4D 1 O4D END HET SIR 107 HETNAM SIR COBALT SIROHYDROCHLORIN FORMUL SIR C42 H44 Co1 N4 O16 2+ RESIDUE SIS 68 CONECT C11 4 C21 O11 O51 H1 CONECT C12 4 C22 C62 N12 H2 CONECT C13 4 C23 O53 O62 H3 CONECT C21 4 C11 C31 N21 H4 CONECT C22 4 C12 C32 H5 H6 CONECT C23 4 C13 C33 O23 H7 CONECT C31 4 C21 C41 H8 H9 CONECT C32 4 C22 C42 N32 H10 CONECT C33 4 C23 C43 N33 H11 CONECT C41 3 C31 C51 H12 CONECT C42 4 C32 C52 O11 H13 CONECT C43 4 C33 C53 C83 O43 CONECT C51 3 C41 C61 O51 CONECT C52 4 C42 C62 O52 H14 CONECT C53 4 C43 O53 H15 H16 CONECT C61 4 C51 N61 H17 H18 CONECT C62 4 C12 C52 O62 H19 CONECT C83 4 C43 H20 H21 H22 CONECT C93 4 N33 H23 H24 H25 CONECT N12 3 C12 H26 H27 CONECT N21 3 C21 H29 H30 CONECT N32 3 C32 H32 H33 CONECT N33 3 C33 C93 H35 CONECT N61 3 C61 H37 H38 CONECT O11 2 C11 C42 CONECT O23 2 C23 H40 CONECT O43 2 C43 H41 CONECT O51 2 C11 C51 CONECT O52 2 C52 H42 CONECT O53 2 C13 C53 CONECT O62 2 C13 C62 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C33 CONECT H12 1 C41 CONECT H13 1 C42 CONECT H14 1 C52 CONECT H15 1 C53 CONECT H16 1 C53 CONECT H17 1 C61 CONECT H18 1 C61 CONECT H19 1 C62 CONECT H20 1 C83 CONECT H21 1 C83 CONECT H22 1 C83 CONECT H23 1 C93 CONECT H24 1 C93 CONECT H25 1 C93 CONECT H26 1 N12 CONECT H27 1 N12 CONECT H29 1 N21 CONECT H30 1 N21 CONECT H32 1 N32 CONECT H33 1 N32 CONECT H35 1 N33 CONECT H37 1 N61 CONECT H38 1 N61 CONECT H40 1 O23 CONECT H41 1 O43 CONECT H42 1 O52 END HET SIS 68 HETSYN SIS Sisomicin HETNAM SIS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(ami HETNAM 2 SIS nomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclo HETNAM 3 SIS hexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabino HETNAM 4 SIS pyranoside FORMUL SIS C19 H37 N5 O7 RESIDUE SJ1 61 CONECT N1 2 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C3 H3 CONECT C3 4 N3 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 N4 H6 CONECT C7 3 C6 O1 H7 CONECT O1 1 C7 CONECT N4 3 C6 C8 H4 CONECT C8 3 N4 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N5 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N5 3 C9 C11 H5 CONECT C11 3 N5 O3 C12 CONECT O3 1 C11 CONECT C12 4 C11 C13 N6 H12 CONECT C13 4 C12 O4 H131 H132 CONECT O4 2 C13 HB CONECT N6 3 C12 C14 HA CONECT C14 3 N6 O5 O6 CONECT O5 1 C14 CONECT O6 2 C14 C15 CONECT C15 4 O6 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 N5 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HB 1 O4 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SJ1 61 HETNAM SJ1 N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)M HETNAM 2 SJ1 ETHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE FORMUL SJ1 C17 H32 N6 O6 RESIDUE SJJ 38 CONECT C5 3 C4 C6 H5 CONECT C7 3 C8 C6 H7 CONECT C4 3 C5 C3 H4 CONECT C8 3 C7 C3 H8 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT C20 3 C19 N21 H20 CONECT C22 3 C23 N21 H22 CONECT C11 3 N12 O10 H11 CONECT C6 3 C5 C7 C9 CONECT C18 3 C19 C23 C17 CONECT C3 3 C4 C8 O2 CONECT C9 3 C6 C13 O10 CONECT C13 3 C9 C14 N12 CONECT C14 3 C13 N16 O15 CONECT C1 4 O2 H11C H12C H13C CONECT C17 4 C18 N16 H171 H172 CONECT N21 2 C20 C22 CONECT N12 2 C11 C13 CONECT N16 3 C14 C17 H16 CONECT O15 1 C14 CONECT O10 2 C11 C9 CONECT O2 2 C3 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET SJJ 38 HETNAM SJJ 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE- HETNAM 2 SJJ 4-CARBOXAMIDE FORMUL SJJ C17 H15 N3 O3 RESIDUE SK1 59 CONECT N3 3 C11 C10 H3 CONECT N5 3 C18 H5N1 H5N2 CONECT C18 3 N5 N4 C14 CONECT N4 2 C18 H4 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 N3 C17 H111 H112 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 C22 H8 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H6C1 H6C2 CONECT O3 2 C6 HA CONECT N1 3 C5 S1 H1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 C4 H1C1 H1C2 CONECT C4 3 C1 C19 C3 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C2 H21 CONECT C2 3 C21 C3 HC CONECT C3 3 C4 C2 HB CONECT C22 4 C8 H221 H222 H223 CONECT H3 1 N3 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O3 CONECT H1 1 N1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HC 1 C2 CONECT HB 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET SK1 59 HETNAM SK1 N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BEN HETNAM 2 SK1 ZYL}-L-ALANINAMIDE FORMUL SK1 C21 H27 N5 O5 S1 RESIDUE SK2 50 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C4 C7 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 H81 H82 CONECT C11 3 C8 C19 C18 CONECT C19 3 C11 C9 H19 CONECT C9 3 C19 C17 H9 CONECT C18 3 C11 C10 H18 CONECT C10 3 C18 C17 H10 CONECT C17 3 C9 C10 H17 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H17 1 C17 END HET SK2 50 HETNAM SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 SK2 NOLINE-2-CARBOXYLIC ACID BENZYL ESTER FORMUL SK2 C19 H21 N3 O6 S1 RESIDUE SK3 34 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 C6 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C6 4 N5 C7 H61 H62 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET SK3 34 HETNAM SK3 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TE HETNAM 2 SK3 TROL FORMUL SK3 C12 H17 N1 O4 RESIDUE SK4 43 CONECT O23 1 S18 CONECT S18 4 O23 O22 C21 C12 CONECT O22 1 S18 CONECT C21 4 S18 H21 H21A H21B CONECT C12 3 S18 C17 C6 CONECT C17 3 C12 C11 H17 CONECT C11 3 C17 C5 H11 CONECT C5 3 C11 N10 C2 CONECT N10 2 C5 C7 CONECT C7 3 N10 C13 H7 CONECT C13 3 C7 C8 C1 CONECT C8 3 C13 O14 N3 CONECT O14 1 C8 CONECT N3 3 C8 HN3 HN3A CONECT C2 3 C5 C6 C1 CONECT C6 3 C12 C2 H6 CONECT C1 3 C13 C2 N4 CONECT N4 3 C1 C9 HN4 CONECT C9 3 N4 C15 C16 CONECT C15 3 C9 C19 H15 CONECT C19 3 C15 O25 C24 CONECT O25 2 C19 C26 CONECT C26 4 O25 H26 H26A H26B CONECT C24 3 C19 C20 H24 CONECT C20 3 C24 C16 H20 CONECT C16 3 C9 C20 H16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H16 1 C16 END HET SK4 43 HETNAM SK4 4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline- HETNAM 2 SK4 3-carboxamide FORMUL SK4 C18 H17 N3 O4 S1 RESIDUE SK7 30 CONECT N1 3 C6 C1 C5 CONECT C6 4 N1 H1 H2 H3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H4 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H5 H6 H7 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H8 CONECT C12 3 C11 C14 C13 CONECT C14 4 C12 O4 H11 H12 CONECT C13 4 C12 O3 H13 H14 CONECT O4 2 C14 H15 CONECT O3 2 C13 H16 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 O4 CONECT H16 1 O3 END HET SK7 30 HETNAM SK7 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimet HETNAM 2 SK7 hylpyrimidine-2,4(1H,3H)-dione FORMUL SK7 C10 H14 N2 O4 RESIDUE SKA 21 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C11 C6 CONECT C11 4 C5 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C8 H91 H92 CONECT C8 4 C9 C6 H81 H82 CONECT C6 3 C5 C8 C1 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL3 CONECT CL3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 END HET SKA 21 HETSYN SKA SK&F 64139 HETNAM SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE FORMUL SKA C9 H9 Cl2 N1 RESIDUE SKD 37 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O7 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C2 C7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SKD 37 HETSYN SKD 2,7-ANHYDRO-NEU5AC HETNAM SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIO HETNAM 2 SKD XA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID FORMUL SKD C11 H17 N1 O8 RESIDUE SKE 39 CONECT S 4 O1 O2 N4 C6 CONECT C1 3 N1 N2 N6 CONECT F1 1 C11 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 S CONECT C2 3 N2 N3 N5 CONECT F2 1 C15 CONECT N2 2 C1 C2 CONECT O2 1 S CONECT C3 3 N3 C4 C8 CONECT N3 3 C2 C3 HN3 CONECT O3 1 C9 CONECT C4 3 C3 C5 H4 CONECT N4 3 S HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT N5 2 C2 N6 CONECT C6 3 S C5 C7 CONECT N6 3 C1 N5 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 O3 N6 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 F1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F2 C10 C14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET SKE 39 HETNAM SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-t HETNAM 2 SKE riazol-3-yl}amino)benzenesulfonamide FORMUL SKE C15 H12 F2 N6 O3 S1 RESIDUE SKF 26 CONECT C4 3 C5 C9 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 S CONECT C7 3 C6 C8 HC7 CONECT S 4 C6 O1 O2 N CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S H1N H2N CONECT C1 4 C8 N1 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C9 C2 HC31 HC32 CONECT N1 3 C1 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT H1N 1 N CONECT H2N 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN1 1 N1 END HET SKF 26 HETNAM SKF 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE FORMUL SKF C9 H12 N2 O2 S1 RESIDUE SKM 22 CONECT O12 2 C8 H12 CONECT C8 4 O12 C6 C9 H8 CONECT C6 4 C8 O7 C5 H6 CONECT O7 2 C6 HO7 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C1 C10 CONECT C1 3 C4 O2 O3 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C10 3 C4 C9 H10 CONECT C9 4 C8 C10 O11 H9 CONECT O11 2 C9 H11 CONECT H12 1 O12 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 O11 END HET SKM 22 HETSYN SKM SHIKIMATE HETNAM SKM (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC HETNAM 2 SKM ACID FORMUL SKM C7 H10 O5 RESIDUE SKP 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 2 C7 HO4 CONECT O5 1 C7 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 O14 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 O11 O12 O13 O14 CONECT O11 1 P2 CONECT O12 2 P2 H12 CONECT O13 2 P2 H13 CONECT O14 2 C8 P2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 xxCONECT H12 1 O12 xxCONECT H13 1 O13 END HET SKP 42 HETSYN SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPH HETSYN 2 SKP ATE HETNAM SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPH HETNAM 2 SKP ONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID FORMUL SKP C10 H16 O14 P2 RESIDUE SKY 45 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C9 H18 CONECT C9 3 C10 C18 C8 CONECT C8 3 C9 C7 N3 CONECT C7 3 C8 N1 H7 CONECT N3 2 C8 N2 CONECT N2 2 N3 N1 CONECT N1 3 C7 N2 C1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET SKY 45 HETNAM SKY 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-tria HETNAM 2 SKY zole FORMUL SKY C18 H19 N3 O5 RESIDUE SKZ 52 CONECT C1 4 O2 C3 C6 C7 CONECT O2 2 FE C1 CONECT C3 3 C1 O4 O5 CONECT O4 1 C3 CONECT O5 2 FE C3 CONECT C6 4 C1 C18 H6 H6A CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 O9 N28 CONECT O9 1 C8 CONECT C11 4 C12 C29 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 O14 C15 CONECT O14 2 FE N13 CONECT C15 3 N13 O16 C17 CONECT O16 2 FE C15 CONECT C17 3 C15 H17 H17A CONECT C18 3 C6 O19 N26 CONECT O19 1 C18 CONECT C21 4 C22 C27 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 O24 C25 CONECT O24 2 FE N23 CONECT C25 3 N23 C26 O27 CONECT C26 3 C25 H26 H26A CONECT N26 3 C18 C27 HN26 CONECT C27 4 C21 N26 H27 H27A CONECT O27 2 FE C25 CONECT N28 3 C8 C29 HN28 CONECT C29 4 C11 N28 H29 H29A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET SKZ 52 HETSYN SKZ Schizokinen HETNAM SKZ [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy- HETNAM 2 SKZ kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-k HETNAM 3 SKZ appaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2- HETNAM 4 SKZ oxoethyl}-4-oxobutanoato(6-)-kappaO]iron FORMUL SKZ C16 H22 Fe1 N4 O9 RESIDUE SL0 61 CONECT C1 4 C2 H733 H731 H732 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 C5 H23 CONECT C4 4 C3 O3 C10 H22 CONECT O3 2 C4 H1 CONECT C5 4 C3 O4 C8 H24 CONECT O4 2 C5 C6 CONECT C6 3 O4 O5 C7 CONECT O5 1 C6 CONECT C7 4 C6 H643 H642 H641 CONECT C8 4 C5 C9 O6 H25 CONECT C9 4 C8 H512 H513 H511 CONECT O6 2 C8 C10 CONECT C10 4 C4 O6 O7 H21 CONECT O7 2 C10 C11 CONECT C11 3 O7 C12 C13 CONECT C12 3 C11 O8 C25 CONECT O8 1 C12 CONECT C13 3 C11 C14 O10 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 H13 CONECT C17 3 C16 O9 C18 CONECT O9 2 C17 H221 CONECT C18 3 C17 C19 H15 CONECT C19 3 C14 C18 H16 CONECT O10 2 C13 C20 CONECT C20 3 O10 C21 C25 CONECT C21 3 C20 C22 H8 CONECT C22 3 C21 O11 C23 CONECT O11 2 C22 H231 CONECT C23 3 C22 C24 H6 CONECT C24 3 C23 C25 O12 CONECT C25 3 C12 C20 C24 CONECT O12 2 C24 H241 CONECT H733 1 C1 CONECT H731 1 C1 CONECT H732 1 C1 CONECT H23 1 C3 CONECT H22 1 C4 CONECT H1 1 O3 CONECT H24 1 C5 CONECT H643 1 C7 CONECT H642 1 C7 CONECT H641 1 C7 CONECT H25 1 C8 CONECT H512 1 C9 CONECT H513 1 C9 CONECT H511 1 C9 CONECT H21 1 C10 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H8 1 C21 CONECT H6 1 C23 CONECT H221 1 O9 CONECT H231 1 O11 CONECT H241 1 O12 END HET SL0 61 HETSYN SL0 SL 0101-1 HETNAM SL0 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl HETNAM 2 SL0 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside FORMUL SL0 C25 H24 O12 RESIDUE SL1 76 CONECT N1 3 C1 S H1 CONECT C1 4 N1 C2 N4 HA CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT N2 3 C2 C3 C7 CONECT C3 4 N2 C4 H3C1 H3C2 CONECT C4 3 C3 O3 N3 CONECT O3 1 C4 CONECT N3 3 C4 C5 H3 CONECT C5 4 N3 C6 C20 H5 CONECT C6 3 C5 O2 H6 CONECT O2 1 C6 CONECT C7 3 N2 C9 C19 CONECT C9 3 C7 C8 C16 CONECT C8 3 C9 N4 C10 CONECT N4 2 C1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C7 C18 H19 CONECT C20 4 C5 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N5 H221 H222 CONECT N5 3 C22 C23 HB CONECT C23 3 N5 N6 N7 CONECT N6 3 C23 H6N1 H6N2 CONECT N7 2 C23 H7 CONECT S 4 N1 O4 O5 C24 CONECT O4 1 S CONECT O5 1 S CONECT C24 4 S C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 N1 CONECT HA 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HB 1 N5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7 1 N7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET SL1 76 HETNAM SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2- HETNAM 2 SL1 {(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHY HETNAM 3 SL1 DRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE FORMUL SL1 C30 H33 N7 O5 S1 RESIDUE SL2 66 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT O3B 2 PB HO3 CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H51' H52' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3' H22' CONECT C2' 4 C3' C1' O3' H21' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N6 3 C6 H61 H62 CONECT O3' 2 C2' C1 CONECT C1 3 O3' OC CA CONECT OC 1 C1 CONECT CA 3 C1 CB CE CONECT CB 3 CA CC HCB CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE1 CE2 CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H22' 1 C3' CONECT H21' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HCB 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 xxCONECT HO1 1 O2A xxCONECT HO2 1 O2B xxCONECT HO3 1 O3B END HET SL2 66 HETNAM SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL HETNAM 2 SL2 ) ADENOSINE 5'-DIPHOSPHATE FORMUL SL2 C19 H28 N6 O11 P2 RESIDUE SL3 66 CONECT N6 3 C6 H61 H62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H21' H22' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H51' H52' CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA HO3 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 1 PB CONECT O1B 2 PB HO1 CONECT O3B 2 PB HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' C1 CONECT C1 3 O3' OC CA CONECT OC 1 C1 CONECT CA 3 C1 CB CE CONECT CB 3 CA CC HCB CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE2 CE1 CONECT CE2 4 CE H4CE H5CE H6CE CONECT CE1 4 CE H1CE H2CE H3CE CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT H4' 1 C4' CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H3' 1 C3' CONECT HCB 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 xxCONECT HO1 1 O1B xxCONECT HO2 1 O3B xxCONECT HO3 1 O1A END HET SL3 66 HETNAM SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL HETNAM 2 SL3 ) ADENOSINE 5'-DIPHOSPHATE FORMUL SL3 C19 H28 N6 O11 P2 RESIDUE SL5 29 CONECT C 3 O CA OXT CONECT N 3 C5 CA HN CONECT O 1 C CONECT C5 4 N C6 OG1 H5 CONECT C6 4 C5 O7 H6 H6A CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 O10 H9A H9B CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT O10 2 C9 HO10 CONECT OG1 2 C5 CB CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HO10 1 O10 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET SL5 29 HETNAM SL5 (2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxa HETNAM 2 SL5 zolidine-4-carboxylic acid FORMUL SL5 C8 H15 N1 O5 RESIDUE SL6 59 CONECT CL2 1 C19 CONECT C19 3 CL2 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C15 CONECT C15 4 C16 C11 H151 H152 CONECT C11 4 C15 C10 C14 C12 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 N8 H91C H92C CONECT C14 3 C11 O27 C22 CONECT O27 1 C14 CONECT C22 3 C14 C23 H22 CONECT C23 3 C22 O28 C24 CONECT O28 2 C23 H28 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N8 H131 H132 CONECT N8 3 C9 C13 C7 CONECT C7 4 N8 C2 H71C H72C CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C1 H61C H62C CONECT C1 4 C2 C6 H11C H12C CONECT H18 1 C18 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H22 1 C22 CONECT H28 1 O28 CONECT H26 1 O26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET SL6 59 HETNAM SL6 (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)p HETNAM 2 SL6 iperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic a HETNAM 3 SL6 cid FORMUL SL6 C23 H30 Cl1 N1 O4 RESIDUE SLA 33 CONECT OXT 1 C6 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 3 C2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 C6 C11 CONECT C6 3 OXT C5 O7 CONECT O7 2 C6 HO7 CONECT O8 2 C1 HO8 CONECT C9 4 C2 H9 H9A H9B CONECT O10 1 C3 CONECT C11 4 C5 O12 C13 H11 CONECT O12 2 C11 HO12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET SLA 33 HETNAM SLA (3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-m HETNAM 2 SLA ethyl-5-oxo-D-proline FORMUL SLA C10 H17 N1 O5 RESIDUE SLB 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SLB 40 HETSYN SLB BETA-SIALIC ACID HETNAM SLB 5-N-ACETYL-BETA-D-NEURAMINIC ACID FORMUL SLB C11 H19 N1 O9 RESIDUE SLC 27 CONECT C4 3 O1 C2 N CONECT O1 1 C4 CONECT C2 3 C4 C3 C1 CONECT C3 3 C2 H31C H32C CONECT C1 4 C2 SE H11C H12C CONECT SE 2 C1 HSE CONECT N 3 C4 C8 C5 CONECT C8 4 N C9 C7 H8 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 N C6 H51C H52C CONECT O2 2 C9 H2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HSE 1 SE CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 O2 END HET SLC 27 HETSYN SLC 1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE HETNAM SLC SELENO-CAPTOPRIL FORMUL SLC C9 H13 N1 O3 Se1 RESIDUE SLD 65 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 N1 C4 CONECT C3 3 C1 C12 H3 CONECT N1 3 C2 C5 C6 CONECT C4 3 C2 C11 H4 CONECT C5 4 N1 C7 H5 H5A CONECT C6 3 N1 O1 O3 CONECT C7 4 C5 C8 O1 H7 CONECT C8 4 C7 N2 H8 H8A CONECT O1 2 C6 C7 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 O2 CONECT C10 4 C9 H10 H10A H10B CONECT O2 1 C9 CONECT O3 1 C6 CONECT C11 3 C4 C12 F1 CONECT C12 3 C3 C11 C2B CONECT F1 1 C11 CONECT C2B 3 C12 C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B C5B H4B H4BA CONECT C5B 4 C4B CAS H5B H5BA CONECT CAS 4 C5B N5S HAS HASA CONECT N5S 3 CAS C0S HN5S CONECT C0S 3 N5S C9S O2S CONECT C9S 4 C0S C8S H9S H9SA CONECT O2S 1 C0S CONECT C8S 3 C9S C6S H8S CONECT C1S 3 O1S N2S C6S CONECT O1S 1 C1S CONECT N2S 3 C1S C3S HN2S CONECT C3S 3 N2S O3S N4S CONECT O3S 1 C3S CONECT N4S 2 C3S C5S CONECT C5S 3 N4S C7S C6S CONECT C7S 4 C5S H7S H7SA H7SB CONECT C6S 3 C8S C1S C5S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HN5S 1 N5S CONECT H9S 1 C9S CONECT H9SA 1 C9S CONECT H8S 1 C8S CONECT HN2S 1 N2S CONECT H7S 1 C7S CONECT H7SA 1 C7S CONECT H7SB 1 C7S END HET SLD 65 HETNAM SLD (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1 HETNAM 2 SLD ,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4 HETNAM 3 SLD -methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)pr HETNAM 4 SLD opanamide FORMUL SLD C25 H28 F1 N5 O6 RESIDUE SLE 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S HH1 HH2 CONECT S 2 CH HS CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CM C5 H4 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C5 4 C4 H51 H52 H53 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HS 1 S CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET SLE 24 HETNAM SLE 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID FORMUL SLE C7 H14 O2 S1 RESIDUE SLF 136 CONECT C35 4 C34 H351 H352 H353 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 O2 N CONECT O2 1 C18 CONECT N 3 C18 C1 HN CONECT C1 4 N C C2 H1 CONECT C 4 C1 O H1A H2A CONECT O 2 C C36 CONECT C36 4 O O8 C37 H36 CONECT O8 2 C36 C40 CONECT C40 4 O8 C41 C39 H40 CONECT C41 4 C40 O9 H411 H412 CONECT O9 2 C41 HO9 CONECT C39 4 C40 O7 C38 H39 CONECT O7 2 C39 HO7 CONECT C38 4 C39 O5 C37 H38 CONECT O5 2 C38 S CONECT S 4 O5 O6 O12 O13 CONECT O6 2 S HO6 CONECT O12 1 S CONECT O13 1 S CONECT C37 4 C36 C38 O4 H37 CONECT O4 2 C37 HO4 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HO1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H36 1 C36 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO9 1 O9 CONECT H39 1 C39 CONECT HO7 1 O7 CONECT H38 1 C38 CONECT HO6 1 O6 CONECT H37 1 C37 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET SLF 136 HETNAM SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSIN HETNAM 2 SLF E FORMUL SLF C42 H81 N1 O11 S1 RESIDUE SLI 27 CONECT N 3 C7 C8 HN CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N C2 O2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HN 1 N CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET SLI 27 HETNAM SLI 2-hydroxy-N-phenylbenzamide FORMUL SLI C13 H11 N1 O2 RESIDUE SLL 35 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT CK 4 CL CX HK HKA CONECT CL 4 CK CP HL HLA CONECT CP 3 CL OP1 OP2 CONECT CX 3 CK OX NZ CONECT OX 1 CX CONECT NZ 3 CE CX HNZ CONECT OP1 1 CP CONECT OP2 2 CP HOP2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HK 1 CK CONECT HKA 1 CK CONECT HL 1 CL CONECT HLA 1 CL CONECT HNZ 1 NZ CONECT HOP2 1 OP2 CONECT HXT 1 OXT END HET SLL 35 HETSYN SLL 6-N-succinyl-L-lysine HETNAM SLL (2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexano HETNAM 2 SLL ic acid FORMUL SLL C10 H18 N2 O5 RESIDUE SLM 41 CONECT C1 3 C2 O1A N1 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91C H92C CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HB CONECT O1A 1 C1 CONECT O2 2 C2 H2 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT O7 2 C7 HC CONECT O8 2 C8 HD CONECT O9 2 C9 H9 CONECT N1 3 C1 H11N H12N CONECT O10 1 C10 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 O4 CONECT H6 1 C6 CONECT HB 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HC 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HD 1 O8 CONECT H9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET SLM 41 HETSYN SLM (2S,4S,5R,6R)-5-ACETAMIDO-2,4-DIHYDROXY-6-[(1R,2R)-1,2, HETSYN 2 SLM 3-TRIHYDROXYPROPYL]OXANE-2-CARBOXAMIDE HETNAM SLM SIALYLAMIDE FORMUL SLM C11 H20 N2 O8 RESIDUE SLN 67 CONECT O1B 2 PB H1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O2 CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O2 2 PA C2' CONECT C2' 4 O2 C1A C1' H21 CONECT C1A 4 C2' NB H1AA H2AA CONECT NB 3 C1A C1B HNB CONECT C1B 3 NB OC CA CONECT OC 1 C1B CONECT CA 4 C1B CB CE HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE1 CE2 CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT C1' 4 C2' N1 H11 H12 CONECT N1 3 C1' CB1 HN1 CONECT CB1 3 N1 CB2 CB6 CONECT CB2 3 CB1 NN1 CB3 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1 NN1 CONECT ON2 1 NN1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 NA1 CB5 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 xxCONECT H1B 1 O1B xxCONECT H2B 1 O2B xxCONECT H1A 1 O1A CONECT H21 1 C2' CONECT H1AA 1 C1A CONECT H2AA 1 C1A CONECT HNB 1 NB CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT H11 1 C1' CONECT H12 1 C1' CONECT HN1 1 N1 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET SLN 67 HETSYN SLN (SL-NANDP) HETNAM SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAM HETNAM 2 SLN ETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE FORMUL SLN C18 H29 N7 O11 P2 RESIDUE SLO 43 CONECT F 1 C12 CONECT S 4 O3 O4 C16 C20 CONECT C1 3 C3 C4 C6 CONECT O1 2 C17 HO1 CONECT C2 3 C3 C5 C7 CONECT O2 1 C17 CONECT C3 3 C1 C2 C10 CONECT O3 1 S CONECT C4 3 C1 C5 C8 CONECT O4 1 S CONECT C5 3 C2 C4 C9 CONECT C6 4 C1 C17 H6 H6A CONECT C7 3 C2 C11 H7 CONECT C8 3 C4 C12 H8 CONECT C9 3 C5 C13 H9 CONECT C10 4 C3 H10 H10A H10B CONECT C11 3 C7 C14 C15 CONECT C12 3 F C8 C13 CONECT C13 3 C9 C12 H13 CONECT C14 3 C11 C18 H14 CONECT C15 3 C11 C19 H15 CONECT C16 3 S C18 C19 CONECT C17 3 O1 O2 C6 CONECT C18 3 C14 C16 H18 CONECT C19 3 C15 C16 H19 CONECT C20 4 S H20 H20A H20B CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET SLO 43 HETSYN SLO sulindac sulfone HETNAM SLO 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl HETNAM 2 SLO )methylidene]inden-1-yl]ethanoic acid FORMUL SLO C20 H17 F1 O4 S1 RESIDUE SLP 12 CONECT SE 2 C2 HSE CONECT O1 1 C7 CONECT C2 4 SE C6 H2 H2A CONECT O2 2 C7 HO2 CONECT C6 4 C2 C7 H6 H6A CONECT C7 3 O1 O2 C6 CONECT HSE 1 SE CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H6A 1 C6 END HET SLP 12 HETNAM SLP 3-selanylpropanoic acid FORMUL SLP C3 H6 O2 Se1 RESIDUE SLQ 61 CONECT N1 2 C2 C6 CONECT O1 2 C15 HO1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C12 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CA' HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 N9 C10 C11 H9 CONECT N9 3 C4 C8 C9 CONECT C1' 3 C2' C6' CA' CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 N2 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 O1 C12 H15 H15A CONECT C1B 3 N1B C2B C4' CONECT N1B 2 C1B C5B CONECT C2' 3 C1' C3' H2' CONECT C2B 3 C1B C3B H2B CONECT C3' 3 C2' C4' H3' CONECT C3B 3 C2B C4B H3B CONECT C4' 3 C1B C3' C5' CONECT C4B 3 C3B C5B H4B CONECT C5' 3 C4' C6' H5' CONECT C5B 3 N1B C4B H5B CONECT C6' 3 C1' C5' H6' CONECT CA' 4 N6 C1' HA' HA'A CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2B 1 C2B CONECT H3' 1 C3' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H6' 1 C6' CONECT HA' 1 CA' CONECT HA'A 1 CA' END HET SLQ 61 HETNAM SLQ (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)ami HETNAM 2 SLQ no]-9H-purin-2-yl}amino)butan-1-ol FORMUL SLQ C24 H29 N7 O1 RESIDUE SLR 33 CONECT OXT 1 C6 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 3 C2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 C6 C11 CONECT C6 3 OXT C5 O7 CONECT O7 2 C6 HO7 CONECT O8 2 C1 HO8 CONECT C9 4 C2 H9 H9A H9B CONECT O10 1 C3 CONECT C11 4 C5 O12 C13 H11 CONECT O12 2 C11 HO12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET SLR 33 HETNAM SLR (3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-m HETNAM 2 SLR ethyl-5-oxo-D-proline FORMUL SLR C10 H17 N1 O5 RESIDUE SLT 82 CONECT O17 1 C17 CONECT C17 3 O17 C18 N12 CONECT C18 4 C17 H181 H182 H183 CONECT N12 3 C17 C12 H11 CONECT C12 4 N12 C13 C11 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C9 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H9 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 H10 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 H16 CONECT C11 4 C12 O11 C10 H17 CONECT O11 2 C11 H18 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 O13 C10 C19 O9 CONECT C19 3 C9 O20 O19 CONECT O20 2 C19 H20 CONECT O19 1 C19 CONECT O9 2 C9 C3 CONECT C3 4 O9 C4 C2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C4A CONECT C4A 4 O1 C5A C3A H4A CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C5A C1A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A H6 CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A H7 CONECT C1A 4 O5A C2A O1A H1A CONECT O1A 2 C1A H8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 N12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 O14 CONECT H15 1 C15 CONECT H10 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H16 1 O16 CONECT H17 1 C11 CONECT H18 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H3A 1 C3A CONECT H6 1 O3A CONECT H2A 1 C2A CONECT H7 1 O2A CONECT H1A 1 C1A CONECT H8 1 O1A END HET SLT 82 HETSYN SLT LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE HETNAM SLT 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)- HETNAM 2 SLT BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE FORMUL SLT C23 H39 N1 O19 RESIDUE SLU 58 CONECT O39 1 C16 CONECT C16 3 O39 C14 N40 CONECT C14 3 C16 N15 C13 CONECT N15 2 C14 C11 CONECT C13 3 C14 S12 H13 CONECT S12 2 C13 C11 CONECT C11 3 N15 S12 C8 CONECT C8 3 C11 S9 N7 CONECT S9 2 C8 C4 CONECT C4 3 S9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O10 C1 CONECT O10 2 C6 H10 CONECT C3 3 C4 N7 C2 CONECT N7 2 C8 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N40 3 C16 S17 H40 CONECT S17 4 N40 O18 O19 O20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT O20 2 S17 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 O27 C24 H23 CONECT O27 2 C23 H27 CONECT C24 4 C23 O28 C25 H24 CONECT O28 2 C24 H28 CONECT C25 4 C24 O26 N35 H25 CONECT O26 2 C22 C25 CONECT N35 3 C25 C32 C36 CONECT C32 3 N35 N31 C33 CONECT N31 2 C32 C30 CONECT C30 3 N31 N29 H30 CONECT N29 2 C30 C34 CONECT C33 3 C32 C34 N37 CONECT C34 3 N29 C33 N38 CONECT N38 3 C34 H381 H382 CONECT N37 2 C33 C36 CONECT C36 3 N35 N37 H36 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H40 1 N40 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 O27 CONECT H24 1 C24 CONECT H28 1 O28 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H381 1 N38 CONECT H382 1 N38 CONECT H36 1 C36 END HET SLU 58 HETNAM SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE FORMUL SLU C21 H18 N8 O8 S3 RESIDUE SLX 45 CONECT C1 3 C2 C9 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 O4 CONECT C5 3 C3 C8 O6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C14 C13 CONECT C14 4 C1 N12 C16 H14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C21 H24 CONECT C21 3 C24 O22 C19 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C19 3 C21 O20 C18 CONECT O20 2 C19 HO20 CONECT C18 3 C17 C19 C13 CONECT C13 4 N12 C18 H13 H13A CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H7A H7B CONECT O4 2 C3 HO4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO20 1 O20 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO4 1 O4 END HET SLX 45 HETSYN SLX (S)-scoulerine HETNAM SLX (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino HETNAM 2 SLX [3,2-a]isoquinoline-2,9-diol FORMUL SLX C19 H21 N1 O4 RESIDUE SLZ 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET SLZ 22 HETNAM SLZ L-THIALYSINE FORMUL SLZ C5 H12 N2 O2 S1 RESIDUE SM 1 END HET SM 1 HETNAM SM SAMARIUM (III) ION FORMUL SM Sm1 3+ RESIDUE SM1 61 CONECT N6 3 C18 H6N1 H6N2 CONECT C18 3 N6 N5 N4 CONECT N5 2 C18 H51 CONECT N4 3 C18 C14 H4 CONECT C14 3 N4 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 C22 N2 H8 CONECT C22 4 C8 H221 H222 H223 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 C5 O4 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H6C1 H6C2 CONECT O3 2 C6 HA CONECT N1 3 C5 S1 H1 CONECT O4 1 C7 CONECT O2 1 S1 CONECT S1 4 N1 O2 O1 C1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H1C1 H1C2 CONECT C4 3 C1 C19 C3 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C2 H21 CONECT C2 3 C21 C3 HC CONECT C3 3 C4 C2 HB CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H51 1 N5 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 N3 CONECT H8 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O3 CONECT H1 1 N1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HC 1 C2 CONECT HB 1 C3 END HET SM1 61 HETNAM SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AM HETNAM 2 SM1 INO}BENZYL)-L-ALANINAMIDE FORMUL SM1 C21 H28 N6 O5 S1 RESIDUE SM2 36 CONECT CAF 3 CAC CAE HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAB CAE CONECT CAE 3 CAF SAD CAG CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ B CAL HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HAT CONECT OAO 2 B HAO CONECT CAL 3 CAK CAQ CAM CONECT CAQ 3 CAL CAR HAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAS HAN CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAQ CAS CAU CONECT CAU 3 CAR OAW OAV CONECT OAW 1 CAU CONECT OAV 2 CAU HAV CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAV 1 OAV END HET SM2 36 HETNAM SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYL HETNAM 2 SM2 BORONIC ACID FORMUL SM2 C14 H14 B1 N1 O5 S1 RESIDUE SM3 33 CONECT CAF 3 CAC CAE HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAB CAE CONECT CAE 3 CAF SAD CAG CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ B CAL HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HAT CONECT OAO 2 B HAO CONECT CAL 3 CAK CAQ CAM CONECT CAQ 3 CAL CAR HAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAS HAN CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAQ CAS HAR CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAR 1 CAR END HET SM3 33 HETNAM SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACI HETNAM 2 SM3 D FORMUL SM3 C13 H14 B1 N1 O3 S1 RESIDUE SM4 40 CONECT O24 2 C22 HO24 CONECT C22 3 O24 O23 C21 CONECT O23 1 C22 CONECT C21 3 C22 CAU H21 CONECT CAU 3 C21 CAR HAU CONECT CAR 3 CAU CAQ CAS CONECT CAQ 3 CAR CAL HAQ CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAS CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAQ CAM CAK CONECT CAK 4 CAL B N HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HOAT CONECT OAO 2 B HOAO CONECT N 3 CAK CAH HN CONECT CAH 3 N OAI CAG CONECT OAI 1 CAH CONECT CAG 4 CAH CAE HAG1 HAG2 CONECT CAE 3 CAG CAF SAD CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAE CAB CONECT HO24 1 O24 CONECT H21 1 C21 CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HOAT 1 OAT CONECT HOAO 1 OAO CONECT HN 1 N CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET SM4 40 HETSYN SM4 (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO] HETSYN 2 SM4 METHYL}PHENYL)ACRYLIC ACID HETNAM SM4 (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVIN HETNAM 2 SM4 YL)-PHENYL) METHYLBORONIC ACID FORMUL SM4 C16 H16 B1 N1 O5 S1 RESIDUE SM5 51 CONECT C18 4 N4 C19 C23 H18 CONECT N4 3 C18 N3 C5 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C1 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 C24 CONECT C15 3 C14 C16 C26 CONECT C11 3 C10 C6 H11 CONECT N3 2 N4 C2 CONECT C10 3 C11 N9 H10 CONECT C8 3 C7 N9 H8 CONECT C22 4 N21 C23 H122 H222 CONECT C7 3 C8 C6 H7 CONECT C5 3 N4 C1 H5 CONECT C6 3 C11 C7 C2 CONECT C1 3 C12 C5 C2 CONECT C19 4 C18 C20 H119 H219 CONECT C20 4 C19 N21 H120 H220 CONECT C2 3 N3 C6 C1 CONECT N9 2 C10 C8 CONECT N21 3 C22 C20 H121 CONECT C23 4 C18 C22 H123 H223 CONECT C24 4 C16 C25 H24 H22 CONECT C25 4 C24 C26 H25 H23 CONECT C26 3 C15 C25 N27 CONECT N27 2 C26 O28 CONECT O28 2 N27 HO28 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H121 1 N21 CONECT H22 1 C24 CONECT H23 1 C25 END HET SM5 51 HETNAM SM5 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl HETNAM 2 SM5 )-2,3-dihydro-1H-inden-1-one oxime FORMUL SM5 C22 H23 N5 O1 RESIDUE SM6 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 N12 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C2 C8 H9 CONECT N10 3 C4 C11 HN10 CONECT C11 3 N10 C13 C16 CONECT N12 3 C7 O23 HN12 CONECT C13 3 C11 C14 C19 CONECT C14 3 C13 S15 C22 CONECT S15 2 C14 C16 CONECT C16 3 C11 S15 C17 CONECT C17 3 C16 O18 O24 CONECT O18 1 C17 CONECT C19 3 C13 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C14 N21 H22 CONECT O23 2 N12 HO23 CONECT O24 2 C17 C26 CONECT C25 4 C26 H25 H25A H25B CONECT C26 4 O24 C25 H26 H26A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H8A 1 C8 END HET SM6 43 HETNAM SM6 ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2 HETNAM 2 SM6 ,3-c]pyridine-2-carboxylate FORMUL SM6 C19 H17 N3 O3 S1 RESIDUE SM7 49 CONECT C1 3 C2 C5 C6 CONECT C2 3 C1 N3 C7 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C13 CONECT C5 3 C1 N4 H5 CONECT C6 3 C1 C19 C23 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 N4 C14 C18 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C6 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 C26 CONECT C23 3 C6 C22 H23 CONECT C24 3 C21 C25 N27 CONECT C25 3 C24 C26 C29 CONECT C26 3 C22 C25 H26 CONECT N27 2 C24 N28 CONECT N28 2 N27 C29 CONECT C29 3 C25 N28 H29 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 END HET SM7 49 HETNAM SM7 6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl] HETNAM 2 SM7 indeno[1,2-c]pyrazole FORMUL SM7 C23 H20 N6 RESIDUE SM8 108 CONECT CL4 1 C4G CONECT C4G 3 CL4 C4F C4H CONECT C4F 3 C4G O4B C4E CONECT O4B 2 C4F HO4B CONECT C4E 3 C4F C4D H4E CONECT C4D 3 C4E C4C H4D CONECT C4C 3 C4D C4H C4B CONECT C4H 3 C4G C4C O4C CONECT O1D 2 C1H HO1D CONECT O4C 2 C4H C4I CONECT C4I 3 O4C O4D C4A CONECT O4D 1 C4I CONECT C4B 3 C4C O4A C4A CONECT O4A 2 C4B HO4A CONECT C4A 3 C4I C4B N4 CONECT C1D 4 C1C O1B C1E H1D CONECT N4 3 C4A C3J HN4 CONECT C3J 3 N4 O3B C3I CONECT O3B 1 C3J CONECT C3I 3 C3J C3H H3I CONECT C3H 3 C3I C3G H3H CONECT C1N 4 C1O O1F C1H C1M CONECT C3G 3 C3H C3F H3G CONECT C3F 3 C3G C3E H3F CONECT C3E 3 C3F C3D H3E CONECT C3D 3 C3E C3C H3D CONECT C3C 3 C3D C3B H3C CONECT C3B 3 C3C C3A H3B CONECT C3A 3 C3B O3A O2D CONECT O3A 1 C3A CONECT O2D 2 C3A C2C CONECT C2C 4 O2D C2D C2B H2C CONECT C2D 4 C2C O2B C2E H2D CONECT O2B 2 C2D C2G CONECT C2G 3 O2B C2H O2C CONECT C2H 4 C2G H12H H22H H32H CONECT O2C 1 C2G CONECT C2E 4 C2D C2F O2A H2E CONECT C2F 4 C2E H12F H22F H32F CONECT O2A 2 C2E C2A CONECT C2B 4 C2C C2A H12B H22B CONECT C2A 4 O2A C2B C1A H2A CONECT C1A 3 C2A C1S C1B CONECT C1S 3 C1A C1R H1S CONECT C1R 3 C1S C1Q H1R CONECT C1Q 3 C1R C1P C1C CONECT C1P 3 C1Q O1G C1O CONECT O1G 1 C1P CONECT C1B 3 C1A O1A C1C CONECT O1A 2 C1B HO1A CONECT C1C 3 C1D C1Q C1B CONECT O1B 2 C1D HO1B CONECT C1E 4 C1D O1H C1O C1F CONECT O1H 2 C1E C1O CONECT C1O 4 C1N C1P C1E O1H CONECT O1F 2 C1N HO1F CONECT C1F 4 C1E O4E C1G H1F CONECT O4E 2 C1F HO4E CONECT C1G 4 C1F C1H H11G H21G CONECT C1H 4 O1D C1N C1G C1J CONECT C1J 4 C1H C1I H11J H21J CONECT C1I 3 C1J C1K C1L CONECT C1K 4 C1I H11K H21K H31K CONECT C1L 3 C1I C1M H1L CONECT C1M 3 C1N C1L O1C CONECT O1C 1 C1M CONECT HN4 1 N4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT HO1D 1 O1D CONECT H1F 1 C1F CONECT HO1F 1 O1F CONECT H11G 1 C1G CONECT H21G 1 C1G CONECT H11J 1 C1J CONECT H21J 1 C1J CONECT H11K 1 C1K CONECT H21K 1 C1K CONECT H31K 1 C1K CONECT H1L 1 C1L CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H2A 1 C2A CONECT H12B 1 C2B CONECT H22B 1 C2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H12F 1 C2F CONECT H22F 1 C2F CONECT H32F 1 C2F CONECT H12H 1 C2H CONECT H22H 1 C2H CONECT H32H 1 C2H CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H3E 1 C3E CONECT H3F 1 C3F CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT HO4A 1 O4A CONECT HO4B 1 O4B CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT HO4E 1 O4E END HET SM8 108 HETNAM SM8 SIMOCYCLINONE D8 FORMUL SM8 C46 H42 Cl1 N1 O18 RESIDUE SM9 84 CONECT C1 4 C2 N20 H1 H1A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 N5 H3 H3A CONECT O4 2 C2 HO4 CONECT N5 3 C3 C6 S39 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 O36 H7 H7A CONECT C8 3 C9 C13 S39 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C9 H15 H15A H15B CONECT C16 4 C17 C21 C22 C25 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C1 C19 C21 CONECT C21 4 C16 N20 H21 H21A CONECT C22 4 C16 C23 H22 H22A CONECT C23 4 C22 N24 H23 H23A CONECT N24 3 C23 C25 C26 CONECT C25 4 C16 N24 H25 H25A CONECT C26 3 N24 C27 N31 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 N29 C35 CONECT N29 2 C28 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C26 C30 CONECT C32 3 C27 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O36 2 C7 C38 CONECT C37 4 C38 H37 H37A H37B CONECT C38 4 O36 C37 H38 H38A CONECT S39 4 N5 C8 O40 O41 CONECT O40 1 S39 CONECT O41 1 S39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 END HET SM9 84 HETNAM SM9 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazol HETNAM 2 SM9 in-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimeth HETNAM 3 SM9 ylbenzenesulfonamide FORMUL SM9 C31 H43 N5 O4 S1 RESIDUE SMA 79 CONECT C2 3 C3 C9 O1 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H1 H2 H3 CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 O5 CONECT C5M 4 O5 H4 H5 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 O7 CONECT C7M 4 O7 H8 H9 H10 CONECT C8 3 C7 C8A O8 CONECT C8A 3 C4A C8 O1 CONECT C9 4 C2 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 C22 H15 CONECT C12 4 C11 C13 O12 H16 CONECT C13 4 C12 C14 C24 H17 CONECT C14 4 C13 C15 O14 H18 CONECT C15 3 C14 C16 H19 CONECT C16 3 C15 C17 H21 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 C19 H23 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H25 CONECT C21 4 C20 H26 H27 H28 CONECT C22 4 C11 H29 H30 H31 CONECT C23 4 O12 H32 H33 H34 CONECT C24 4 C13 H35 H36 H37 CONECT C25 4 O14 H38 H39 H40 CONECT C26 4 C19 H41 H42 H43 CONECT O1 2 C2 C8A CONECT O4 1 C4 CONECT O5 2 C5 C5M CONECT O7 2 C7 C7M CONECT O8 2 C8 H44 CONECT O12 2 C12 C23 CONECT O14 2 C14 C25 CONECT H1 1 C3M CONECT H2 1 C3M CONECT H3 1 C3M CONECT H4 1 C5M CONECT H5 1 C5M CONECT H6 1 C5M CONECT H7 1 C6 CONECT H8 1 C7M CONECT H9 1 C7M CONECT H10 1 C7M CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 C26 CONECT H44 1 O8 END HET SMA 79 HETNAM SMA STIGMATELLIN A FORMUL SMA C30 H42 O7 RESIDUE SMB 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO1 1 O1 END HET SMB 17 HETNAM SMB 2-METHYLBUTANOIC ACID FORMUL SMB C5 H10 O2 RESIDUE SMC 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CS CONECT CS 4 SG HCS1 HCS2 HCS3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HXT 1 OXT END HET SMC 17 HETNAM SMC S-METHYLCYSTEINE FORMUL SMC C4 H9 N1 O2 S1 RESIDUE SMD 48 CONECT O12 2 C12 H5 CONECT C12 4 O12 C13 C11 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 H4 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H3 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 H16 CONECT O15 2 C15 C11 CONECT C11 4 C12 O15 S22 H11 CONECT S22 2 C11 C22 CONECT C22 4 S22 C21 C23 H22 CONECT C21 4 C22 O21 O25 H21 CONECT O21 2 C21 C27 CONECT C27 4 O21 H271 H272 H273 CONECT O25 2 C21 C25 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 H2 CONECT C24 4 C23 O24 C25 H24 CONECT O24 2 C24 H1 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 O26 H261 H262 CONECT O26 2 C26 H26 CONECT H5 1 O12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 O13 CONECT H14 1 C14 CONECT H3 1 O14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H16 1 O16 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H24 1 C24 CONECT H1 1 O24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H26 1 O26 END HET SMD 48 HETNAM SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANN HETNAM 2 SMD OPYRANOSIDE FORMUL SMD C13 H24 O10 S1 RESIDUE SME 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB S HG2 HG3 CONECT S 3 CG OE CE CONECT OE 1 S CONECT CE 4 S HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SME 21 HETNAM SME METHIONINE SULFOXIDE FORMUL SME C5 H11 N1 O3 S1 RESIDUE SMF 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ S HH2 HH3 CONECT S 4 CH O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO3 1 O3 CONECT HXT 1 OXT END HET SMF 30 HETNAM SMF 4-SULFOMETHYL-L-PHENYLALANINE FORMUL SMF C10 H13 N1 O5 S1 RESIDUE SMG 31 CONECT O61 2 C6 H61 CONECT O62 1 C6 CONECT C6 3 O61 O62 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT O31 1 C3 CONECT C3 3 C4 O31 N1 CONECT N1 3 C3 C1 HN1 CONECT O11 1 C2 CONECT O12 2 C2 H12 CONECT C2 3 O11 O12 C1 CONECT C1 4 N1 C2 CB H1 CONECT CB 4 C1 CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT H61 1 O61 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H12 1 O12 CONECT H1 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET SMG 31 HETNAM SMG N-SUCCINYL METHIONINE FORMUL SMG C9 H15 N1 O5 S1 RESIDUE SMH 76 CONECT C1 3 C2 C6 O16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C11 C15 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C5 C9 O17 CONECT C11 4 C8 N12 H11 H11A CONECT N12 3 C11 C13 C18 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C8 C14 H15 H15A CONECT O16 2 C1 HO16 CONECT O17 1 C10 CONECT C18 4 N12 C19 H18 H18A CONECT C19 4 C18 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT C21 4 C19 N22 H21 H21A CONECT N22 3 C21 C23 S33 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 O36 H24 H24A CONECT C25 3 C26 C30 S33 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C26 H32 H32A H32B CONECT S33 4 N22 C25 O34 O35 CONECT O34 1 S33 CONECT O35 1 S33 CONECT O36 2 C24 C38 CONECT C37 4 C38 H37 H37A H37B CONECT C38 4 O36 C37 H38 H38A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO16 1 O16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 END HET SMH 76 HETNAM SMH N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4 HETNAM 2 SMH -oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'- HETNAM 3 SMH yl]propyl}-2,6-dimethylbenzenesulfonamide FORMUL SMH C28 H38 N2 O7 S1 RESIDUE SMI 50 CONECT O1 2 C2 C6 CONECT C2 4 O1 C2M C3 H2 CONECT C2M 4 C2 H2M H2MA H2MB CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4A O4B CONECT C5 4 C4 O5 C6 O1B CONECT O5 2 C5 HO5 CONECT C6 4 O1 C5 O2B H6 CONECT O1B 2 C5 C7 CONECT O2B 2 C6 C12 CONECT C7 4 O1B C8 C12 H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 C8M HN8 CONECT C8M 4 N8 H8M H8MA H8MB CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 N10 C11 H10 CONECT N10 3 C10 C1M HN10 CONECT C1M 4 N10 H1M H1MA H1MB CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 O2B C7 C11 H12 CONECT O4A 2 C4 HO4A CONECT O4B 2 C4 HO4B CONECT H2 1 C2 CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HN10 1 N10 CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO4A 1 O4A CONECT HO4B 1 O4B END HET SMI 50 HETSYN SMI (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(meth HETSYN 2 SMI ylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4 HETSYN 3 SMI ,4a,7,9(3H,10aH)-pentol HETNAM SMI SPECTINOMYCIN FORMUL SMI C14 H26 N2 O8 RESIDUE SMK 76 CONECT CAA 4 CB HAA HAAA HAAB CONECT CB 4 CAA CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAY CONECT O 1 C CONECT NAY 3 C CBI HNAY CONECT CBI 4 NAY CBB CBF HBI CONECT CBB 3 CBI OAF NBK CONECT OAF 1 CBB CONECT NBK 3 CBB CBG CBJ CONECT CBF 4 CBI CAS CAT HBF CONECT CAS 4 CBF CAQ HAS HASA CONECT CAQ 4 CAS NAB HAQ HAQA CONECT NAB 3 CAQ HNAB HNAA CONECT CAT 4 CBF CAU HAT HATA CONECT CAU 4 CAT CBG HAU HAUA CONECT CBG 4 NBK CAU CAV HBG CONECT CAV 4 CBG CAW HAV HAVA CONECT CAW 4 CAV CBJ HAW HAWA CONECT CBJ 4 NBK CAW CBA HBJ CONECT CBA 3 CBJ OAE NAX CONECT OAE 1 CBA CONECT NAX 3 CBA CBH HNAX CONECT CBH 4 NAX CBC CBD HBH CONECT CBC 3 CBH CAM CAN CONECT CAM 3 CBC CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAN HAJ CONECT CAN 3 CBC CAJ HAN CONECT CBD 3 CBH CAO CAP CONECT CAO 3 CBD CAK HAO CONECT CAK 3 CAO CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAP HAL CONECT CAP 3 CBD CAL HAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAY 1 NAY CONECT HBI 1 CBI CONECT HBF 1 CBF CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBG 1 CBG CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBJ 1 CBJ CONECT HNAX 1 NAX CONECT HBH 1 CBH CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAP 1 CAP END HET SMK 76 HETNAM SMK (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-ami HETNAM 2 SMK noethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1 HETNAM 3 SMK ,2-a]azepine-3-carboxamide FORMUL SMK C29 H39 N5 O3 RESIDUE SML 18 CONECT C32 4 S33 H321 H322 H323 CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET SML 18 HETNAM SML PHENYL METHYL SULFONE FORMUL SML C7 H8 O2 S1 RESIDUE SMM 54 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE C5' HD1 CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C CXT CONECT CXT 4 OXT HXT1 HXT2 HXT3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 SD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HXT1 1 CXT CONECT HXT2 1 CXT CONECT HXT3 1 CXT END HET SMM 54 HETNAM SMM S-ADENOSYLMETHIONINE METHYL ESTER FORMUL SMM C16 H26 N6 O5 S1 RESIDUE SMN 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C10 O8 H7 CONECT C10 3 C7 O11 O12 CONECT O8 2 C7 HO8 CONECT O11 1 C10 CONECT O12 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT HO2 1 O12 END HET SMN 19 HETNAM SMN (S)-MANDELIC ACID FORMUL SMN C8 H8 O3 RESIDUE SMO 4 CONECT S 1 MO CONECT MO 3 S OM2 OM1 CONECT OM2 1 MO CONECT OM1 1 MO END HET SMO 4 HETNAM SMO DIOXOSULFIDOMOLYBDENUM(VI) ION FORMUL SMO Mo1 O2 S1 RESIDUE SMP 38 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET SMP 38 HETNAM SMP 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE FORMUL SMP C11 H16 N5 O5 P1 RESIDUE SMQ 90 CONECT O4 2 C3J HO4 CONECT C1A 3 C1B C1S C2A CONECT O1A 2 C1B HO1A CONECT C1B 3 C1A O1A C1C CONECT O1B 2 C1D HO1B CONECT C1C 3 C1B C1D C1Q CONECT O1C 2 C1F HO1C CONECT C1D 4 O1B C1C C1E H1D CONECT O1D 2 C1H HO1D CONECT C1E 4 C1D C1F O1H C1O CONECT O1E 1 C1M CONECT C1F 4 O1C C1E C1G H1F CONECT O1F 2 C1N HO1F CONECT C1G 4 C1F C1H H1G H1GA CONECT O1G 1 C1P CONECT C1H 4 O1D C1G C1I C1N CONECT O1H 2 C1E C1O CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 3 C1I C1K C1L CONECT C1K 4 C1J H1K H1KA H1KB CONECT C1L 3 C1J C1M H1L CONECT C1M 3 O1E C1L C1N CONECT C1N 4 O1F C1H C1M C1O CONECT C1O 4 C1E O1H C1N C1P CONECT C1P 3 O1G C1O C1Q CONECT C1Q 3 C1C C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1A C1R H1S CONECT C2A 4 C1A O2A C2B H2A CONECT O2A 2 C2A C2E CONECT C2B 4 C2A C2C H2B H2BA CONECT O2B 2 C2D C2G CONECT C2C 4 C2B C2D O2D H2C CONECT O2C 1 C2G CONECT C2D 4 O2B C2C C2E H2D CONECT O2D 2 C2C C3A CONECT C2E 4 O2A C2D C2F H2E CONECT C2F 4 C2E H2F H2FA H2FB CONECT C2G 3 O2B O2C C2H CONECT C2H 4 C2G H2H H2HA H2HB CONECT C3A 3 O2D O3A C3B CONECT O3A 1 C3A CONECT C3B 3 C3A C3C H3B CONECT O3B 1 C3J CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C3C C3E H3D CONECT C3E 3 C3D C3F H3E CONECT C3F 3 C3E C3G H3F CONECT C3G 3 C3F C3H H3G CONECT C3H 3 C3G C3I H3H CONECT C3I 3 C3H C3J H3I CONECT C3J 3 O4 O3B C3I CONECT HO4 1 O4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO1C 1 O1C CONECT H1D 1 C1D CONECT HO1D 1 O1D CONECT H1F 1 C1F CONECT HO1F 1 O1F CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1KB 1 C1K CONECT H1L 1 C1L CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H2FB 1 C2F CONECT H2H 1 C2H CONECT H2HA 1 C2H CONECT H2HB 1 C2H CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H3E 1 C3E CONECT H3F 1 C3F CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I END HET SMQ 90 HETNAM SMQ SIMOCYCLINONE C4 FORMUL SMQ C37 H38 O15 RESIDUE SMR 79 CONECT C1 4 C2 C5 O6 C10 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N39 H4 H4A CONECT C5 4 C1 N39 H5 H5A CONECT O6 2 C1 C7 CONECT C7 3 O6 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C1 C9 H10 H10A CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N15 CONECT C14 3 C8 C13 C17 CONECT N15 3 C13 N16 HN15 CONECT N16 2 N15 C17 CONECT C17 3 C14 N16 H17 CONECT C18 4 C19 N39 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 N22 H20 H20A CONECT O21 2 C19 HO21 CONECT N22 3 C20 C23 S36 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 O33 H24 H24A CONECT C25 3 C26 C30 S36 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C26 H32 H32A H32B CONECT O33 2 C24 C35 CONECT C34 4 C35 H34 H34A H34B CONECT C35 4 O33 C34 H35 H35A CONECT S36 4 N22 C25 O37 O38 CONECT O37 1 S36 CONECT O38 1 S36 CONECT N39 3 C4 C5 C18 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN15 1 N15 END HET SMR 79 HETNAM SMR N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3 HETNAM 2 SMR ,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-e HETNAM 3 SMR thoxyethyl)-2,6-dimethylbenzenesulfonamide FORMUL SMR C29 H40 N4 O5 S1 RESIDUE SMS 37 CONECT S2 4 N1 O10 O9 O8 CONECT N1 3 S2 HN11 HN12 CONECT O10 1 S2 CONECT O9 1 S2 CONECT O8 2 S2 C1 CONECT C1 4 O8 C2 HC11 HC12 CONECT C2 4 C1 C3 O3 O1 CONECT C3 4 C2 C4 O2 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O3 HC61 HC62 CONECT O3 2 C2 C6 CONECT O5 2 C5 S1 CONECT S1 4 O5 O7 O6 O4 CONECT O7 1 S1 CONECT O6 1 S1 CONECT O4 2 C4 S1 CONECT O2 2 C3 C7 CONECT C7 4 O2 C9 C8 O1 CONECT C9 4 C7 HC91 HC92 HC93 CONECT C8 4 C7 HC81 HC82 HC83 CONECT O1 2 C2 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 END HET SMS 37 HETNAM SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL HETNAM 2 SMS -BETA-FRUCTOPYRANOSE ESTER FORMUL SMS C9 H15 N1 O10 S2 RESIDUE SMT 47 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A H5A1 H5A2 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB HA1 HA2 CONECT CB 4 CA' SC HB1 HB2 CONECT SC 2 CB CD CONECT CD 4 SC HD1 HD2 HD3 xxCONECT H2P 1 OP2 xxCONECT H3P 1 OP3 CONECT H5' 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET SMT 47 HETNAM SMT 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE FORMUL SMT C13 H21 N2 O9 P1 S1 RESIDUE SMX 49 CONECT C 3 O CA NBD CONECT N 3 CA CAU H1 CONECT O 1 C CONECT CA 4 C N CB H2 CONECT CB 4 CA NBD SAS H3 CONECT NBD 3 C CB CAX CONECT NBE 3 NAP CAA CAZ CONECT NAN 2 NAO NAP CONECT NAO 2 NAN CAZ CONECT NAP 2 NBE NAN CONECT CAA 4 NBE H4 H5 H6 CONECT OAB 1 CAT CONECT OAC 1 CAU CONECT OAE 2 CAT H7 CONECT OAF 2 CBA H17 CONECT CAG 3 CAH CAI H8 CONECT CAH 3 CAG CAJ H9 CONECT CAI 3 CAG CAK H10 CONECT CAJ 3 CAH CAY H11 CONECT CAK 3 CAI CAY H12 CONECT CAL 4 SAR CAV H13 H14 CONECT CAM 4 SAS CAV H15 H16 CONECT SAR 2 CAL CAZ CONECT SAS 2 CB CAM CONECT CAT 3 OAB OAE CAX CONECT CAU 3 N OAC CBA CONECT CAV 3 CAL CAM CAX CONECT CAX 3 NBD CAT CAV CONECT CAY 3 CAJ CAK CBA CONECT CAZ 3 NBE NAO SAR CONECT CBA 4 OAF CAU CAY H18 CONECT H1 1 N CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 OAE CONECT H8 1 CAG CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 OAF CONECT H18 1 CBA END HET SMX 49 HETSYN SMX CEFAMANDOLE, free form HETNAM SMX (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1 HETNAM 2 SMX -methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia- HETNAM 3 SMX 1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL SMX C18 H18 N6 O5 S2 RESIDUE SMY 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N11 CONECT C7 4 C4 S8 H7 H7A CONECT S8 2 C7 C9 CONECT C9 4 C5 S8 C10 H9 CONECT C10 4 C9 H10 H10A H10B CONECT N11 3 C6 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 N14 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 N30 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 C25 C26 CONECT C25 3 C21 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT N30 3 C19 HN30 HN3A CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET SMY 56 HETNAM SMY (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrot HETNAM 2 SMY hieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan- HETNAM 3 SMY 2-amine FORMUL SMY C22 H26 N6 O1 S1 RESIDUE SMZ 28 CONECT C8 4 S1 H8 H8A H8B CONECT S1 2 C8 C7 CONECT C2 4 C1 N2 C3 H2 CONECT O2 2 C1 HO2 CONECT C4 4 C5 C3 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT O1 1 C1 CONECT C1 3 C2 O2 O1 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 C4 H3 H3A CONECT N6 3 C5 C7 HN6 CONECT C7 3 S1 N6 N8 CONECT N8 2 C7 HN8 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN8 1 N8 END HET SMZ 28 HETSYN SMZ S-methyl-L-thiocitrulline HETNAM SMZ N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine FORMUL SMZ C7 H15 N3 O2 S1 RESIDUE SN0 30 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1A HD2 HD3 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 OD1 OD2 CONECT OD1 2 C4 HD1 CONECT OD2 1 C4 CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HD1 1 OD1 END HET SN0 30 HETNAM SN0 N-(3-CARBOXYPROPANOYL)-L-NORVALINE FORMUL SN0 C9 H15 N1 O5 RESIDUE SN1 21 CONECT CA2 3 CB2 C2 HA2 CONECT CB2 3 CA2 CG HB2 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 OH2 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH1 CONECT OH1 2 CZ HH1 CONECT OH2 2 CD1 HH2 CONECT C2 3 CA2 O2 O1 CONECT O2 1 C2 CONECT O1 2 C2 HO1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HO1 1 O1 END HET SN1 21 HETNAM SN1 2,4-DIHYDROXY-TRANS CINNAMIC ACID FORMUL SN1 C9 H8 O4 RESIDUE SN2 34 CONECT C1 3 C2 C6 N3 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N2 CONECT C7 4 C9 N3 HC71 HC72 CONECT C8 4 C10 N3 HC81 HC82 CONECT C9 4 C7 CL2 HC91 HC92 CONECT C10 4 C8 CL1 H101 H102 CONECT C13 3 C3 O4 N4 CONECT O1 1 N1 CONECT O2 1 N2 CONECT O3 1 N1 CONECT O4 1 C13 CONECT O5 1 N2 CONECT N1 3 C4 O1 O3 CONECT N2 3 C6 O2 O5 CONECT N3 3 C1 C7 C8 CONECT N4 3 C13 HN41 HN42 CONECT CL1 1 C10 CONECT CL2 1 C9 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET SN2 34 HETNAM SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE FORMUL SN2 C11 H12 Cl2 N4 O5 RESIDUE SN3 87 CONECT C1 4 C2 C6 O46 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 N8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 O7 H6 CONECT O7 2 C6 HO7 CONECT N8 3 C4 C9 C24 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C3 C9 H101 H102 CONECT C11 3 C9 N12 O23 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C19 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C15 C18 H192 CONECT C20 3 N17 N21 N22 CONECT N21 2 C20 HN21 CONECT N22 3 C20 H221 H222 CONECT O23 1 C11 CONECT C24 3 N8 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N32 H26 CONECT C27 4 C26 C28 CL31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT CL31 1 C27 CONECT N32 3 C26 C33 HN32 CONECT C33 3 N32 C34 O43 CONECT C34 4 C33 O35 C37 H34 CONECT O35 2 C34 C36 CONECT C36 4 O35 H361 H362 H363 CONECT C37 4 C34 O38 H371 H372 CONECT O38 2 C37 S39 CONECT S39 4 O38 O40 O41 O42 CONECT O40 2 S39 HO40 CONECT O41 1 S39 CONECT O42 1 S39 CONECT O43 1 C33 CONECT O46 2 C1 HO46 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H192 1 C19 CONECT HN21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HO40 1 O40 CONECT HO46 1 O46 END HET SN3 87 HETSYN SN3 CHLORODYSINOSIN HETNAM SN3 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMID HETNAM 2 SN3 OYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHY HETNAM 3 SN3 DROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPE HETNAM 4 SN3 NTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE FORMUL SN3 C26 H43 Cl1 N6 O10 S1 RESIDUE SN5 30 CONECT C1 4 C2 O5 O1 H1 CONECT S7 1 C7 CONECT C2 4 C1 C3 N2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 S7 C8 N2 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C2 C7 H2 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1 2 C1 HB CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HB 1 O1 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET SN5 30 HETNAM SN5 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose FORMUL SN5 C8 H15 N1 O5 S1 RESIDUE SN6 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C35 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 N11 CONECT N11 3 C10 C12 HN1 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN2 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C24 C28 HN7 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 C34 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 N31 H341 H342 H343 CONECT C35 4 N7 H351 H352 H353 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET SN6 62 HETSYN SN6 SN6999 HETNAM SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMID HETNAM 2 SN6 O]ANILINO]PYRIDINIUM FORMUL SN6 C29 H27 N5 O1 2+ RESIDUE SN7 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N36 CONECT N7 3 C3 C8 C35 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 N11 CONECT N11 3 C10 C12 HN1 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 N37 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN2 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C24 C28 HN7 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 C34 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 N31 H341 H342 H343 CONECT C35 4 N7 H351 H352 H353 CONECT N36 3 C6 H361 H362 CONECT N37 3 C16 H371 H372 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HN2 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET SN7 66 HETSYN SN7 SN7167 HETNAM SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMI HETNAM 2 SN7 DO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE FORMUL SN7 C29 H29 N7 O1 2+ RESIDUE SN8 83 CONECT CBG 3 CAU CBH CBF CONECT CAU 3 CBG CAZ HAU CONECT CAZ 3 CAU CAA CAM CONECT CAA 4 CAZ HAA1 HAA2 HAA3 CONECT CAM 3 CAZ CAQ HAM CONECT CAQ 3 CAM CBH HAQ CONECT CBH 3 CBG CAQ NBJ CONECT NBJ 3 CBH CAC CAT CONECT CAC 4 NBJ HAC1 HAC2 HAC3 CONECT CAT 4 NBJ CAP HAT HAT1 CONECT CAP 3 CAT CBF HAP CONECT CBF 3 CBG CAP NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 4 NAX CAJ CAI HBC CONECT CAJ 4 CBC CAL HAJ HAJ1 CONECT CAL 4 CAJ CBE HAL HAL1 CONECT CAI 4 CBC CAK HAI HAI1 CONECT CAK 4 CAI CBE HAK HAK1 CONECT CBE 4 CAL CAK CAY HBE CONECT CAY 3 CBE OAD NAV CONECT OAD 1 CAY CONECT NAV 3 CAY CBA HAV CONECT CBA 4 NAV CAF CAE HBA CONECT CAF 4 CBA CAH HAF HAF1 CONECT CAH 4 CAF CBB HAH HAH1 CONECT CAE 4 CBA CAG HAE HAE1 CONECT CAG 4 CAE CBB HAG HAG1 CONECT CBB 4 CAH CAG NAW HBB CONECT NAW 3 CBB CBD HAW CONECT CBD 4 NAW CAN CAO HBD CONECT CAN 4 CBD CAR HAN HAN1 CONECT CAR 4 CAN NBI HAR HAR1 CONECT NBI 3 CAR CAB CAS CONECT CAB 4 NBI HAB1 HAB2 HAB3 CONECT CAS 4 NBI CAO HAS HAS1 CONECT CAO 4 CBD CAS HAO HAO1 CONECT HAU 1 CAU CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAT 1 CAT CONECT HAT1 1 CAT CONECT HAP 1 CAP CONECT HAX 1 NAX CONECT HBC 1 CBC CONECT HAJ 1 CAJ CONECT HAJ1 1 CAJ CONECT HAL 1 CAL CONECT HAL1 1 CAL CONECT HAI 1 CAI CONECT HAI1 1 CAI CONECT HAK 1 CAK CONECT HAK1 1 CAK CONECT HBE 1 CBE CONECT HAV 1 NAV CONECT HBA 1 CBA CONECT HAF 1 CAF CONECT HAF1 1 CAF CONECT HAH 1 CAH CONECT HAH1 1 CAH CONECT HAE 1 CAE CONECT HAE1 1 CAE CONECT HAG 1 CAG CONECT HAG1 1 CAG CONECT HBB 1 CBB CONECT HAW 1 NAW CONECT HBD 1 CBD CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAR 1 CAR CONECT HAR1 1 CAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAO 1 CAO CONECT HAO1 1 CAO END HET SN8 83 HETSYN SN8 SN8315 HETNAM SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHEN HETNAM 2 SN8 YLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN8 C30 H47 N5 O1 RESIDUE SN9 84 CONECT CAA 4 OAY HAA1 HAA2 HAA3 CONECT OAY 2 CAA CBG CONECT CBG 3 OAY CAF CBI CONECT CAF 3 CBG CAE HAF CONECT CAE 3 CAF CAR HAE CONECT CAR 3 CAE CBH HAR CONECT CBH 3 CAR CBI CBF CONECT CBI 3 CBG CBH NBK CONECT NBK 3 CBI CAC CAU CONECT CAC 4 NBK HAC1 HAC2 HAC3 CONECT CAU 4 NBK CAQ HAU HAU1 CONECT CAQ 3 CAU CBF HAQ CONECT CBF 3 CBH CAQ NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 4 NAX CAL CAK HBC CONECT CAL 4 CBC CAN HAL HAL1 CONECT CAN 4 CAL CBE HAN HAN1 CONECT CAK 4 CBC CAM HAK HAK1 CONECT CAM 4 CAK CBE HAM HAM1 CONECT CBE 4 CAN CAM CAZ HBE CONECT CAZ 3 CBE OAD NAV CONECT OAD 1 CAZ CONECT NAV 3 CAZ CBA HAV CONECT CBA 4 NAV CAH CAG HBA CONECT CAH 4 CBA CAJ HAH HAH1 CONECT CAJ 4 CAH CBB HAJ HAJ1 CONECT CAG 4 CBA CAI HAG HAG1 CONECT CAI 4 CAG CBB HAI HAI1 CONECT CBB 4 CAJ CAI NAW HBB CONECT NAW 3 CBB CBD HAW CONECT CBD 4 NAW CAO CAP HBD CONECT CAO 4 CBD CAS HAO HAO1 CONECT CAS 4 CAO NBJ HAS HAS1 CONECT NBJ 3 CAS CAB CAT CONECT CAB 4 NBJ HAB1 HAB2 HAB3 CONECT CAT 4 NBJ CAP HAT HAT1 CONECT CAP 4 CBD CAT HAP HAP1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAR 1 CAR CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAU 1 CAU CONECT HAU1 1 CAU CONECT HAQ 1 CAQ CONECT HAX 1 NAX CONECT HBC 1 CBC CONECT HAL 1 CAL CONECT HAL1 1 CAL CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAK 1 CAK CONECT HAK1 1 CAK CONECT HAM 1 CAM CONECT HAM1 1 CAM CONECT HBE 1 CBE CONECT HAV 1 NAV CONECT HBA 1 CBA CONECT HAH 1 CAH CONECT HAH1 1 CAH CONECT HAJ 1 CAJ CONECT HAJ1 1 CAJ CONECT HAG 1 CAG CONECT HAG1 1 CAG CONECT HAI 1 CAI CONECT HAI1 1 CAI CONECT HBB 1 CBB CONECT HAW 1 NAW CONECT HBD 1 CBD CONECT HAO 1 CAO CONECT HAO1 1 CAO CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAT1 1 CAT CONECT HAP 1 CAP CONECT HAP1 1 CAP END HET SN9 84 HETSYN SN9 SN8224 HETNAM SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMIN HETNAM 2 SN9 O)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN9 C30 H47 N5 O2 RESIDUE SNA 98 CONECT P1 4 O2 O3 O4 C5 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C5 4 P1 F6 F7 C8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 C14 N16 C17 H15 CONECT N16 3 C15 C31 H16 CONECT C17 3 C15 N18 O19 CONECT N18 3 C17 C20 H18 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C49 H241 H242 CONECT N25 3 C26 C33 H25 CONECT C26 4 N25 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT C31 3 N16 C26 O32 CONECT O32 1 C31 CONECT C33 3 N25 O34 C46 CONECT O34 1 C33 CONECT P35 4 O36 O37 O38 C39 CONECT O36 1 P35 CONECT O37 2 P35 H37 CONECT O38 2 P35 H38 CONECT C39 4 P35 F40 F41 C43 CONECT F40 1 C39 CONECT F41 1 C39 CONECT C42 3 C43 C47 H42 CONECT C43 3 C39 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C48 H45 CONECT C46 4 C33 C48 H461 H462 CONECT C47 3 C42 C48 H47 CONECT C48 3 C45 C46 C47 CONECT C49 3 C24 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C52 H51 CONECT C52 4 N51 C53 C55 H52 CONECT C53 4 C52 S54 H531 H532 CONECT S54 2 C53 H54 CONECT C55 3 C52 O56 N57 CONECT O56 1 C55 CONECT N57 3 C55 H571 H572 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 O30 xxCONECT H37 1 O37 xxCONECT H38 1 O38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 CONECT H51 1 N51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H54 1 S54 CONECT H571 1 N57 CONECT H572 1 N57 END HET SNA 98 HETNAM SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLC HETNAM 2 SNA ARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHY HETNAM 3 SNA L}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAM HETNAM 4 SNA INO}-SUCCINAMIC ACID FORMUL SNA C32 H41 F4 N5 O13 P2 S1 RESIDUE SNB 33 CONECT CL 1 C16 CONECT C16 3 CL C2 C15 CONECT C2 3 C16 O C3 CONECT O 2 C2 C1 CONECT C1 4 O H11C H12C H13C CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C4 C7 CONECT C4 3 C14 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C7 3 C14 N C8 CONECT N 2 C7 C6 CONECT C6 4 N C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 BR C11 CONECT BR 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET SNB 33 HETNAM SNB 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUIN HETNAM 2 SNB OLINE FORMUL SNB C16 H13 Br1 Cl1 N1 O1 RESIDUE SNC 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB ND CONECT ND 2 SG OE CONECT OE 1 ND CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET SNC 15 HETNAM SNC S-NITROSO-CYSTEINE FORMUL SNC C3 H6 N2 O3 S1 RESIDUE SND 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N S7N N7N CONECT S7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET SND 71 HETNAM SND THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL SND C21 H27 N7 O13 P2 S1 RESIDUE SNG 33 CONECT C1 4 C2 O5 SE H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT CM 4 SE HMC1 HMC2 HMC3 CONECT N2 3 C2 C7 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT SE 2 C1 CM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HA 1 N2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 END HET SNG 33 HETNAM SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYR HETNAM 2 SNG ANOSIDE FORMUL SNG C9 H17 N1 O5 Se1 RESIDUE SNH 45 CONECT C1 3 C2 S5 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 S5 C6 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C3 S11 HN9 CONECT S11 4 N9 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 3 S11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C17 H211 H212 H213 CONECT C22 3 C1 C23 S26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 S26 C27 CONECT S26 2 C22 C25 CONECT C27 3 C25 C28 O29 CONECT C28 4 C27 H281 H282 H283 CONECT O29 1 C27 CONECT H2 1 C2 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET SNH 45 HETNAM SNH 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'- HETNAM 2 SNH BITHIOPHENE-5-CARBOXYLIC ACID FORMUL SNH C19 H17 N1 O5 S3 RESIDUE SNI 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 SE C5 CONECT SE 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET SNI 31 HETSYN SNI SELENOINOSINE HETNAM SNI 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL) HETNAM 2 SNI -1,9-DIHYDRO-PURINE-6-THIONE FORMUL SNI C10 H12 N4 O4 Se1 RESIDUE SNL 61 CONECT C8 4 C7 C9 H81 H82 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 C9 C10 CONECT C2 4 C1 C11 C20 C24 CONECT C6 4 C5 C7 C23 H6 CONECT C1 4 C2 C12 H11 H12 CONECT C3 4 C4 C24 H31 H32 CONECT C7 4 C8 C6 H71 H72 CONECT C9 4 C8 C5 C13 O58 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C18 H121 H122 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O57 O58 CONECT C16 3 C17 O59 S61 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C12 C19 O60 CONECT C19 3 C18 C20 H19 CONECT C20 3 C2 C19 C21 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 S61 H22 CONECT C23 4 C6 C22 C24 H23 CONECT C24 4 C2 C3 C23 H24 CONECT O57 1 C15 CONECT O58 2 C9 C15 CONECT O59 1 C16 CONECT O60 1 C18 CONECT S61 2 C16 C22 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SNL 61 HETSYN SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21 HETSYN 2 SNL - CARBOXYLIC ACID, GAMMA-LACTONE ACETATE HETNAM SNL SPIRONOLACTONE FORMUL SNL C24 H32 O4 S1 RESIDUE SNN 14 CONECT N1 3 C2 C5 HN CONECT C2 3 N1 C3 O2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 N1 C4 O5 CONECT O2 1 C2 CONECT O5 1 C5 CONECT HN 1 N1 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 END HET SNN 14 HETNAM SNN L-3-AMINOSUCCINIMIDE FORMUL SNN C4 H6 N2 O2 RESIDUE SNO 19 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H22 CONECT C3 3 C2 C4 H33 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H55 CONECT C6 3 C1 C5 H66 CONECT C7 4 C4 C8 O3 H77 CONECT C8 4 C7 O3 H81 H82 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H22 1 C2 CONECT H33 1 C3 CONECT H55 1 C5 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET SNO 19 HETSYN SNO (2S)-2-(4-NITROPHENYL)OXIRANE HETNAM SNO (S)-PARA-NITROSTYRENE OXIDE FORMUL SNO C8 H7 N1 O3 RESIDUE SNP 40 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 H2O1 CONECT C13 4 C12 N1 H132 H131 CONECT N1 3 C13 C14 H1 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 H153 H152 H151 CONECT C16 4 C14 H163 H162 H161 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H2O1 1 O2 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET SNP 40 HETSYN SNP S-PROPRANOLOL HETNAM SNP 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL FORMUL SNP C16 H21 N1 O2 RESIDUE SNR 29 CONECT C1 3 N2 N5 O11 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 N5 C6 H4 CONECT N5 3 C1 C4 HN5 CONECT C6 4 C4 S7 C12 H6 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 H81 H82 CONECT O11 1 C1 CONECT C12 4 C6 C13 H11 H21 CONECT C13 4 C12 C14 H12 H22 CONECT C14 4 C13 C15 H13 H23 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C12 CONECT H21 1 C12 CONECT H12 1 C13 CONECT H22 1 C13 CONECT H13 1 C14 CONECT H23 1 C14 CONECT H16 1 O16 END HET SNR 29 HETSYN SNR 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC HETSYN 2 SNR ACID HETNAM SNR NORBIOTIN FORMUL SNR C9 H14 N2 O3 S1 RESIDUE SNS 67 CONECT N1 2 C2 C14 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N26 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 C9 C13 CONECT N15 3 C12 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 F23 C24 H22 CONECT F23 1 C22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT N26 3 C4 C27 HN26 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 C32 C36 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C32 F34 C35 H33 CONECT F34 1 C33 CONECT C35 4 C33 C36 H35 H35A CONECT C36 4 N31 C35 H36 H36A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET SNS 67 HETSYN SNS N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1- HETSYN 2 SNS yl]propanamide} HETNAM SNS 3,6-bis(3-(3'-(S)-fluoropyrrolindino)propionamido)acrid HETNAM 2 SNS ine FORMUL SNS C27 H31 F2 N5 O2 RESIDUE SNU 22 CONECT CAF 3 CAD CAK HAF CONECT CAD 3 CAF CAJ HAD CONECT CAJ 3 CAD NAA CAE CONECT NAA 3 CAJ HNAA HNAB CONECT CAE 3 CAJ CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAF CAG NAL CONECT NAL 3 CAK CAH CAI CONECT CAH 3 NAL CAB HAH CONECT CAB 3 CAH CAC HAB CONECT CAC 3 CAB CAI HAC CONECT CAI 3 NAL CAC HAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAI 1 CAI END HET SNU 22 HETNAM SNU 4-(1H-pyrrol-1-yl)aniline FORMUL SNU C10 H10 N2 RESIDUE SNX 51 CONECT O23 1 C21 CONECT C21 3 O23 N22 C18 CONECT N22 3 C21 HN22 HN2A CONECT C18 3 C21 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C25 HN24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 O27 H26 H26A CONECT O27 2 C26 C28 CONECT C28 4 O27 H28 H28A H28B CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 N7 CONECT N7 3 C15 C1 C8 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C8 3 N7 C13 C9 CONECT C13 4 C8 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 3 C11 O14 C9 CONECT O14 1 C10 CONECT C9 3 C8 C10 C2 CONECT C2 3 C1 C3 C9 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 END HET SNX 51 HETNAM SNX 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9 HETNAM 2 SNX H-carbazol-9-yl)benzamide FORMUL SNX C22 H23 N3 O3 RESIDUE SNY 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 C5M CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 H9 CONECT O9 1 C9 CONECT C3M 4 O3 H3M H3MA H3MB CONECT C5M 4 O5 H5M H5MA H5MB CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET SNY 27 HETSYN SNY Sinapaldehyde HETNAM SNY (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal FORMUL SNY C11 H12 O4 RESIDUE SO1 77 CONECT O14 2 C5 H14 CONECT C5 3 O14 O15 C1 CONECT O15 1 C5 CONECT C1 4 C5 C4 C3 C2 CONECT C4 4 C1 C12 C13 H4 CONECT C12 4 C4 C6 H121 H122 CONECT C6 4 C12 C10 C2 H6 CONECT C10 4 C6 C3 H101 H102 CONECT C3 4 C1 C10 C11 C9 CONECT C11 3 C3 O19 H11 CONECT O19 1 C11 CONECT C9 4 C3 C18 C16 H9 CONECT C18 4 C9 C24 H181 H182 CONECT C24 4 C18 C22 H241 H242 CONECT C22 4 C24 C25 C16 H22 CONECT C25 4 C22 H251 H252 H253 CONECT C16 4 C9 C22 C7 H16 CONECT C7 4 C16 C2 H71 H72 CONECT C2 4 C1 C6 C7 C8 CONECT C8 4 C2 O17 H81 H82 CONECT O17 2 C8 C52 CONECT C52 4 O17 O56 C53 H52 CONECT O56 2 C52 C56 CONECT C56 4 O56 C61 C55 H56 CONECT C61 4 C56 H611 H612 H613 CONECT C55 4 C56 O64 C54 H55 CONECT O64 2 C55 C65 CONECT C65 4 O64 H651 H652 H653 CONECT C54 4 C55 O60 C53 H54 CONECT O60 2 C54 H60 CONECT C53 4 C52 C54 O57 H53 CONECT O57 2 C53 H57 CONECT C13 4 C4 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT H14 1 O14 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H16 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H54 1 C54 CONECT H60 1 O60 CONECT H53 1 C53 CONECT H57 1 O57 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET SO1 77 HETSYN SO1 SORDARIN HETNAM SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPH HETNAM 2 SO1 A.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANO HETNAM 3 SO1 SYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7- HETNAM 4 SO1 METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)- HETNAM 5 SO1 CARBOXYLIC ACID FORMUL SO1 C27 H42 O8 RESIDUE SO2 3 CONECT S 2 O1 O2 CONECT O1 1 S CONECT O2 1 S END HET SO2 3 HETNAM SO2 SULFUR DIOXIDE FORMUL SO2 O2 S1 RESIDUE SO3 4 CONECT S 3 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S END HET SO3 4 HETNAM SO3 SULFITE ION FORMUL SO3 O3 S1 2- RESIDUE SO4 5 CONECT S 4 O1 O2 O3 O4 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S END HET SO4 5 HETNAM SO4 SULFATE ION FORMUL SO4 O4 S1 2- RESIDUE SOA 18 CONECT C4 3 C3 C5 C12 CONECT C3 3 C4 C2 N11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C3 HNB1 HNB2 CONECT C12 4 C4 O1 H121 H122 CONECT O1 2 C12 HO1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HNB1 1 N11 CONECT HNB2 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 O1 END HET SOA 18 HETNAM SOA ISATOIC ANHYDRIDE FORMUL SOA C7 H9 N1 O1 RESIDUE SOC 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 4 CB OD1 OD2 HE CONECT OD1 1 SE CONECT OD2 1 SE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE 1 SE END HET SOC 16 HETNAM SOC DIOXYSELENOCYSTEINE FORMUL SOC C3 H7 N1 O4 Se1 RESIDUE SOD 75 CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 C6 C7 C8 CONECT C3 4 C1 C9 C10 C11 CONECT C4 3 C1 C12 C13 CONECT C5 3 C1 O14 O15 CONECT C6 4 C2 C10 C12 H6 CONECT C7 4 C2 C16 H71 H72 CONECT C8 4 C2 O17 H81 H82 CONECT C9 4 C3 C16 C18 H9 CONECT C10 4 C3 C6 H101 H102 CONECT C11 3 C3 O19 H11 CONECT C12 3 C4 C6 H12 CONECT C13 4 C4 C20 C21 H13 CONECT O14 2 C5 H14 CONECT O15 1 C5 CONECT C16 4 C7 C9 C22 H16 CONECT O17 2 C8 C52 CONECT C18 4 C9 C24 H181 H182 CONECT O19 1 C11 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C16 C24 C25 H22 CONECT C24 4 C18 C22 CL5 H24 CONECT C25 4 C22 H251 H252 H253 CONECT C52 4 O17 C53 O56 H52 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 C64 H54 CONECT C55 4 C54 C56 O64 H55 CONECT C56 4 C55 O56 C61 H56 CONECT O56 2 C52 C56 CONECT C61 4 C56 H611 H612 H613 CONECT O64 2 C55 C65 CONECT C65 4 O64 C64 H651 H652 CONECT CL5 1 C24 CONECT C64 3 C54 C65 C70 CONECT C70 3 C64 H701 H702 CONECT H14 1 O14 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H16 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H54 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET SOD 75 HETNAM SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-M HETNAM 2 SOD ETHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYD HETNAM 3 SOD RO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4. HETNAM 4 SOD 0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI FORMUL SOD C29 H39 Cl1 O6 RESIDUE SOE 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C2 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 END HET SOE 24 HETSYN SOE L-sorbose in pyranose form HETNAM SOE alpha-L-sorbopyranose FORMUL SOE C6 H12 O6 RESIDUE SOG 48 CONECT C1 4 C2 S1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C1' 4 C2' S1 H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT S1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET SOG 48 HETSYN SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE HETNAM SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5- HETNAM 2 SOG TRIOL FORMUL SOG C14 H28 O5 S1 RESIDUE SOH 6 CONECT S 4 O1 O2 O3 O4 CONECT O1 2 S HO1 CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S CONECT HO1 1 O1 END HET SOH 6 HETSYN SOH HYDROSULFATE ION HETNAM SOH HYDROGEN SULFATE FORMUL SOH H1 O4 S1 1- RESIDUE SOL 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET SOL 24 HETNAM SOL L-sorbose FORMUL SOL C6 H12 O6 RESIDUE SOM 9 CONECT P1 4 O1 O2 C1 HP1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H11 H12 H13 CONECT HP1 1 P1 xxCONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET SOM 9 HETNAM SOM METHYL PHOSPHINIC ACID FORMUL SOM C1 H5 O2 P1 RESIDUE SON 42 CONECT PB 4 O1B O2B O3B CB CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CB 4 PB CA HB1 HB2 CONECT CA 3 CB OA O5' CONECT OA 1 CA CONECT O5' 2 CA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B CONECT HB1 1 CB CONECT HB2 1 CB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET SON 42 HETNAM SON ADENOSINE PHOSPHONOACETIC ACID FORMUL SON C12 H16 N5 O8 P1 RESIDUE SOO 66 CONECT C1 3 O1 S1 C2 CONECT O1 1 C1 CONECT S1 2 C1 C43 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT O23 1 P24 CONECT P24 4 O23 O26 O27 O28 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT O28 2 P24 HO28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 S1 C42 H43 H43A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 xxCONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET SOO 66 HETNAM SOO S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu HETNAM 2 SOO tanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate FORMUL SOO C19 H35 N2 O8 P1 S1 RESIDUE SOP 92 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O32 O33 O31 CONECT O32 2 P3 HO32 CONECT O33 2 P3 HO33 CONECT O31 1 P3 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 HO21 CONECT O22 1 P2 CONECT O7 2 P2 CP9 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CP8 4 CP9 CPB CPA CP7 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CA1 4 S CA2 HA11 HA12 CONECT CA2 3 CA1 OA1 CA3 CONECT OA1 1 CA2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' xxCONECT HO32 1 O32 xxCONECT HO33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO11 1 O11 xxCONECT HO21 1 O21 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HP7 1 CP7 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET SOP 92 HETSYN SOP S-(2-OXOPROPYL)-COENZYME A HETNAM SOP [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 SOP HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY- HETNAM 3 SOP 2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]E HETNAM 4 SOP THYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE FORMUL SOP C24 H40 N7 O17 P3 S1 RESIDUE SOR 26 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET SOR 26 HETNAM SOR D-SORBITOL FORMUL SOR C6 H14 O6 RESIDUE SOS 55 CONECT OP3 2 P HOP3 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C9 CONECT C9 4 C10 N7 H91 H92 CONECT N7 3 C9 C8 C5 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C4 C1' HN9 CONECT C1' 4 N9 C6' C2' H1' CONECT C6' 4 C1' C4' H6'1 H6'2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C6' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 OP3 O5' OP2 OP1 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN9 1 N9 CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET SOS 55 HETNAM SOS [(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1 HETNAM 2 SOS ,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]ME HETNAM 3 SOS THYL DIHYDROGEN PHOSPHATE FORMUL SOS C18 H24 N5 O7 P1 RESIDUE SOT 19 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S O4 CONECT O1S 1 S CONECT O2S 1 S CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT O4 2 S H9 CONECT H9 1 O4 END HET SOT 19 HETNAM SOT morpholine-4-sulfonic acid FORMUL SOT C4 H9 N1 O4 S1 RESIDUE SOX 44 CONECT O8 1 C7 CONECT C7 3 O8 N4 C6 CONECT N4 3 C7 C3 C5 CONECT C3 4 N4 C11 C2 H3 CONECT C11 3 C3 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 H9C1 H9C2 H9C3 CONECT S1 4 C2 C5 O5 HS CONECT C5 4 N4 S1 C6 H5 CONECT C6 4 C7 C5 N14 H6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O5 2 S1 HO5 CONECT H3 1 C3 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HS 1 S1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO5 1 O5 END HET SOX 44 HETSYN SOX OXIDISED PENICILLIN G HETNAM SOX N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHY HETNAM 2 SOX L-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2 HETNAM 3 SOX -PHENYLACETAMIDE FORMUL SOX C16 H20 N2 O5 S1 RESIDUE SOY 61 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB C1 CONECT C1 3 OG O2 C3 CONECT O2 1 C1 CONECT C3 4 C1 C4 N14 H3 CONECT C4 4 C3 S5 N13 H4 CONECT S5 2 C4 C6 CONECT C6 4 S5 C7 C8 C9 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C9 4 C6 C10 N13 H9 CONECT C10 3 C9 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 H11 CONECT N13 3 C4 C9 H13 CONECT N14 3 C3 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 O20 CONECT C19 4 C18 H191 H192 H193 CONECT O20 2 C18 N21 CONECT N21 2 O20 C22 CONECT C22 3 C17 N21 C23 CONECT C23 3 C22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HXT 1 OXT END HET SOY 61 HETNAM SOY OXACILLIN-ACYLATED SERINE FORMUL SOY C22 H26 N4 O8 S1 RESIDUE SP0 41 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 F40 C24 CONECT F40 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 S18 CONECT S18 4 C21 O19 O20 N17 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N17 3 S18 C9 H17 CONECT C9 3 N17 C10 N8 CONECT C10 3 C9 C6 H10 CONECT C6 3 C10 C4 N7 CONECT C4 3 C6 C5 S3 CONECT C5 3 C4 C1 H5 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 S3 H2 CONECT S3 2 C4 C2 CONECT N7 2 C6 N8 CONECT N8 3 C9 N7 C11 CONECT C11 3 N8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F27 C15 CONECT F27 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H17 1 N17 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET SP0 41 HETNAM SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL HETNAM 2 SP0 -5-YL]BENZENESULFONAMIDE FORMUL SP0 C19 H13 F2 N3 O2 S2 RESIDUE SP1 34 CONECT P 4 S1P O2P O5' O3' CONECT S1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SP1 34 HETSYN SP1 SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE HETNAM SP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D HETNAM 2 SP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL SP1 C10 H12 N5 O5 P1 S1 RESIDUE SP2 104 CONECT CMA 4 O1 HMA1 HMA2 HMA3 CONECT O1 2 CMA C1 CONECT C1 4 O1 CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CMB CM9 CONECT CMB 4 C30 HMB1 HMB2 HMB3 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 END HET SP2 104 HETNAM SP2 3,4-DIHYDROSPHEROIDENE FORMUL SP2 C41 H62 O1 RESIDUE SP3 47 CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 F35 C33 CONECT F35 1 C32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 N8 CONECT N8 3 C29 N7 C9 CONECT N7 2 N8 C6 CONECT C6 3 N7 C3 C10 CONECT C3 3 C6 C2 S4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 S4 H5 CONECT S4 2 C3 C5 CONECT C10 3 C6 C9 H10 CONECT C9 3 N8 C10 N11 CONECT N11 3 C9 S12 H11 CONECT S12 4 N11 O13 O14 C15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 S12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C25 C18 CONECT C25 4 C19 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 4 C17 F24 F22 F23 CONECT F24 1 C21 CONECT F22 1 C21 CONECT F23 1 C21 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H18 1 C18 END HET SP3 47 HETNAM SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3, HETNAM 2 SP3 5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL SP3 C21 H12 F7 N3 O2 S2 RESIDUE SP5 45 CONECT CAB 4 CAC HAB HABA HABB CONECT CAC 3 CAB OAA NAD CONECT OAA 1 CAC CONECT NAD 3 CAC CAE HNAD CONECT CAE 4 NAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF NAH HAG HAGA CONECT NAH 3 CAG CAI HNAH CONECT CAI 4 NAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK NAM HAL HALA CONECT NAM 3 CAL CAN HNAM CONECT CAN 4 NAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP HNAQ HNAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAH 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAA 1 NAQ END HET SP5 45 HETSYN SP5 N1-AcSpermine HETNAM SP5 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]aceta HETNAM 2 SP5 mide FORMUL SP5 C12 H28 N4 O1 RESIDUE SP6 44 CONECT N1 3 C5 C6 C3 CONECT C4 4 C21 N6 H41 H42 CONECT C5 3 N1 O2 N6 CONECT C6 3 N1 C8 H61 CONECT C7 3 C8 O3 O4 CONECT C8 3 C6 C7 S1 CONECT C10 3 C13 C19 H10 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 C21 H15 CONECT C17 3 C21 C19 H17 CONECT C20 3 C11 C16 C14 CONECT C21 3 C4 C15 C17 CONECT O3 1 C7 CONECT O4 2 C7 C11 CONECT C11 4 C20 O4 H111 H112 CONECT C16 3 C20 C18 H16 CONECT C18 3 C16 C9 H18 CONECT C14 3 C20 C12 H14 CONECT C12 3 C14 C9 H12 CONECT C9 3 C18 C12 H9 CONECT C3 3 N1 S1 C2 CONECT S1 2 C8 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 N6 CONECT O1 1 C1 CONECT O2 1 C5 CONECT N6 3 C4 C5 C1 CONECT C19 3 C10 C17 H19 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H19 1 C19 END HET SP6 44 HETNAM SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[ HETNAM 2 SP6 3,2-C]PYRIMIDINE-2-CARBOXYLATE FORMUL SP6 C21 H16 N2 O4 S1 RESIDUE SP7 37 CONECT CAC 4 CAD HAC HACA HACB CONECT CAD 3 CAC OAA NAE CONECT OAA 1 CAD CONECT NAE 3 CAD CAF HNAE CONECT CAF 4 NAE CAB CAG HAF CONECT CAB 4 CAF HAB HABA HABB CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG NAI HAH HAHA CONECT NAI 3 CAH CAJ HNAI CONECT CAJ 4 NAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL NAN HAM HAMA CONECT NAN 3 CAM HNAN HNAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAE 1 NAE CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT HNAA 1 NAN END HET SP7 37 HETSYN SP7 S-N1-AcMeSpermidine HETNAM SP7 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamid HETNAM 2 SP7 e FORMUL SP7 C10 H23 N3 O1 RESIDUE SP8 44 CONECT CAE 3 CAD CAF HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAS HAR CONECT CAS 3 CAR CAF HAS CONECT CAF 3 CAE CAS CAG CONECT CAG 3 CAF OAA NAH CONECT OAA 1 CAG CONECT NAH 3 CAG CAI HNAH CONECT CAI 4 NAH CAB CAJ HAI CONECT CAB 4 CAI HAB HABA HABB CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ NAL HAK HAKA CONECT NAL 3 CAK CAM HNAL CONECT CAM 4 NAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP HNAQ HNAA CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAH 1 NAH CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAA 1 NAQ END HET SP8 44 HETSYN SP8 S-Bz-MeSpermidine HETNAM SP8 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamid HETNAM 2 SP8 e FORMUL SP8 C15 H25 N3 O1 RESIDUE SP9 44 CONECT CAE 3 CAD CAF HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAS HAR CONECT CAS 3 CAR CAF HAS CONECT CAF 3 CAE CAS CAG CONECT CAG 3 CAF OAA NAH CONECT OAA 1 CAG CONECT NAH 3 CAG CAI HNAH CONECT CAI 4 NAH CAB CAJ HAI CONECT CAB 4 CAI HAB HABA HABB CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ NAL HAK HAKA CONECT NAL 3 CAK CAM HNAL CONECT CAM 4 NAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP HNAQ HNAA CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAH 1 NAH CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAA 1 NAQ END HET SP9 44 HETSYN SP9 R-Bz-MeSpermidine HETNAM SP9 N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamid HETNAM 2 SP9 e FORMUL SP9 C15 H25 N3 O1 RESIDUE SPA 15 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 3 C6 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 END HET SPA 15 HETNAM SPA THIOPHENEACETIC ACID FORMUL SPA C6 H6 O2 S1 RESIDUE SPB 42 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13C CONECT C14 3 C9 C13 H14C CONECT N15 3 C12 C16 H15N CONECT C16 3 N15 C17 O22 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O21 O23 CONECT O21 1 C20 CONECT O22 1 C16 CONECT O23 2 C20 H23O CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H15N 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23O 1 O23 END HET SPB 42 HETSYN SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC A HETSYN 2 SPB CID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID HETNAM SPB 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID FORMUL SPB C19 H19 N1 O3 RESIDUE SPC 42 CONECT C1 3 C2 C6 S11 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O35 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O35 2 C4 C8 CONECT C8 4 O35 HC81 HC82 HC83 CONECT N14 3 S11 C15 C18 CONECT C15 4 N14 C16 C29 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 N23 H171 CONECT C29 3 C15 O31 N32 CONECT O31 1 C29 CONECT N32 3 C29 O33 H32 CONECT O33 2 N32 H33 CONECT C18 4 N14 C17 H181 H182 CONECT N23 3 C17 O24 H231 CONECT O24 2 N23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H32 1 N32 CONECT H33 1 O33 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET SPC 42 HETNAM SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYI HETNAM 2 SPC MINO)PYRROLIDINE-2R-CARBOXAMIDE FORMUL SPC C13 H19 N3 O6 S1 RESIDUE SPD 29 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET SPD 29 HETSYN SPD N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34) HETNAM SPD SPERMIDINE FORMUL SPD C7 H19 N3 RESIDUE SPE 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN31 1 N13 CONECT HN32 1 N13 END HET SPE 37 HETNAM SPE THERMINE FORMUL SPE C9 H24 N4 RESIDUE SPF 107 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H2 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H1 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B HO7 CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP CAP H12 CONECT CDP 4 CBP H11 H12X H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP CCP OAP C9P CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C9 CONECT C1 3 C2 C6 O12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1P C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 C11 CONECT C11 4 O11 H111 H112 H113 CONECT O12 2 C1 H6 CONECT O13 2 C6 C13 CONECT C13 4 O13 H131 H132 H133 CONECT H3 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H1 1 O2B CONECT H3' 1 C3B xxCONECT HO7 1 O7A xxCONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HO1 1 O1A xxCONECT HO4 1 O4A CONECT H12 1 CCP CONECT H11 1 CDP CONECT H12X 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H4 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET SPF 107 HETNAM SPF SINAPOYL COENZYME A FORMUL SPF C32 H44 N7 O20 P3 S1 RESIDUE SPG 42 CONECT P 4 O1P O2P O3P S6 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT S6 2 P C6 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O5' CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 S6 C5 N1 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOA2 1 O2A xxCONECT HOA3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET SPG 42 HETNAM SPG 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE FORMUL SPG C10 H15 N4 O10 P2 S1 1+ RESIDUE SPH 58 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SPH 58 HETNAM SPH SPHINGOSINE FORMUL SPH C18 H37 N1 O2 RESIDUE SPI 54 CONECT S1 4 O1 O2 C1 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT O3 2 C4 C7 CONECT C7 4 O3 HC71 HC72 HC73 CONECT N1 3 S1 C8 C11 CONECT C8 4 N1 C9 C20 HC81 CONECT C9 4 C8 N2 HC91 HC92 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 N1 C10 H111 H112 CONECT C12 3 N2 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C13 CONECT C13 4 O5 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 3 C8 NA OB CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT OB 1 C20 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT HNA 1 NA CONECT HOA 1 OA END HET SPI 54 HETNAM SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBON HETNAM 2 SPI YL-PIPERAZINE-2-CARBOXAMIDE FORMUL SPI C20 H23 N3 O7 S1 RESIDUE SPJ 46 CONECT N1B 3 C1C HN1B HN1A CONECT C1C 4 N1B C1A C1D H1C CONECT C1A 4 C1C H1A H1AA H1AB CONECT C1D 4 C1C C1E H1D H1DA CONECT C1E 4 C1D N1F H1E H1EA CONECT N1F 3 C1E C1G HN1F CONECT C1G 4 N1F C1H H1G H1GA CONECT C1H 4 C1G C1I H1H H1HA CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 4 C1I N1K H1J H1JA CONECT N1K 3 C1J C1L HN1K CONECT C1L 4 N1K C1M H1L H1LA CONECT C1M 4 C1L C1N H1M H1MA CONECT C1N 4 C1M C1P N1O H1N CONECT C1P 4 C1N H1P H1PA H1PB CONECT N1O 3 C1N HN1O HN1C CONECT HN1B 1 N1B CONECT HN1A 1 N1B CONECT H1C 1 C1C CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT HN1F 1 N1F CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1H 1 C1H CONECT H1HA 1 C1H CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT HN1K 1 N1K CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1N 1 C1N CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT HN1O 1 N1O CONECT HN1C 1 N1O END HET SPJ 46 HETSYN SPJ bis-(3R,3'R)-methyl spermine HETNAM SPJ (3R,3'R)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine FORMUL SPJ C12 H30 N4 RESIDUE SPK 44 CONECT N1 4 C2 H1A H1B H1C CONECT C2 4 N1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 N5 H4A H4B CONECT N5 4 C4 C6 H5A H5B CONECT C6 4 N5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 N10 H9A H9B CONECT N10 4 C9 C11 H101 H102 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 C13 H141 H142 H143 CONECT H1A 1 N1 CONECT H1B 1 N1 CONECT H1C 1 N1 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5A 1 N5 CONECT H5B 1 N5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H143 1 N14 END HET SPK 44 HETNAM SPK SPERMINE (FULLY PROTONATED FORM) FORMUL SPK C10 H30 N4 4+ RESIDUE SPL 81 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C19 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 N2 O19 C20 CONECT O19 1 C19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SPL 81 HETSYN SPL CERAMIDE HETNAM SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENY HETNAM 2 SPL L)-AMIDE FORMUL SPL C26 H51 N1 O3 RESIDUE SPM 40 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN0 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N14 CONECT HN42 1 N14 END HET SPM 40 HETNAM SPM SPERMINE FORMUL SPM C10 H26 N4 RESIDUE SPN 113 CONECT CMA 4 O1 HMA1 HMA2 HMA3 CONECT O1 2 CMA C1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C1 4 O1 CM1 CM2 C2 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 CM7 C23 H22 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CMB CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CMB 4 C30 HMB1 HMB2 HMB3 CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB END HET SPN 113 HETNAM SPN SPEROIDENONE FORMUL SPN C41 H70 O2 RESIDUE SPO 102 CONECT CM1 4 O1 HM11 HM12 HM13 CONECT O1 2 CM1 C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 H21A H22A H23 CONECT C3 4 C1 H31 H32A H33 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET SPO 102 HETNAM SPO SPHEROIDENE FORMUL SPO C41 H60 O1 RESIDUE SPP 60 CONECT C2 3 C3 N1 N7 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT C8 4 C9 N7 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT C11 4 C12 N10 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT C 3 C14 N10 O CONECT C14 3 C C15 N13 CONECT C15 3 C14 C21 H15 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 ND CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N13 CONECT C21 3 C15 C16 C20 CONECT CA 4 CB CC N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT CC 4 CA HC1 HC2 HC3 CONECT CE 4 S HE1 HE2 HE3 CONECT N 3 C3 CA HN CONECT N1 2 C2 C6 CONECT N7 3 C2 C8 C12 CONECT N10 3 C9 C11 C CONECT N13 3 C14 C20 HN3 CONECT ND 3 C17 S HND CONECT O 1 C CONECT OS1 1 S CONECT OS2 1 S CONECT S 4 CE ND OS1 OS2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HN 1 N CONECT HN3 1 N13 CONECT HND 1 ND END HET SPP 60 HETSYN SPP Delavirdine HETNAM SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METH HETNAM 2 SPP YLAMINO)PYRIDINYL]PIPERAZINE FORMUL SPP C22 H28 N6 O3 S1 RESIDUE SPQ 42 CONECT O6P 2 P2 H6P CONECT P2 4 O6P O4P O5P O10 CONECT O4P 2 P2 H4P CONECT O5P 1 P2 CONECT O10 2 P2 C9 CONECT C9 4 O10 C8 C10 O3 CONECT C8 3 C9 O2' O9 CONECT O2' 2 C8 H2' CONECT O9 1 C8 CONECT C10 4 C9 F H101 H102 CONECT F 1 C10 CONECT O3 2 C9 C5 CONECT C5 4 O3 C4 C6 H5 CONECT C4 4 C5 O2 C3 H4 CONECT O2 2 C4 HO2 CONECT C6 4 C5 C1 H61 H62 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 O5 O4 CONECT O5 2 C7 HO5 CONECT O4 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C4 C2 O1 H3 CONECT O1 2 C3 P1 CONECT P1 4 O1 O3P O2P O1P CONECT O3P 2 P1 H3P CONECT O2P 2 P1 H2P CONECT O1P 1 P1 xxCONECT H6P 1 O6P xxCONECT H4P 1 O4P CONECT H2' 1 O2' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H3 1 C3 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P END HET SPQ 42 HETNAM SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY) HETNAM 2 SPQ ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C HETNAM 3 SPQ ARBOXYLIC ACID FORMUL SPQ C10 H15 F1 O14 P2 RESIDUE SPR 133 CONECT C18 4 C19 C6 H181 H182 CONECT C19 3 C18 O19 H19 CONECT O19 1 C19 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C18 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 C10 O1C H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 O4 H171 H172 H173 CONECT C20 4 C8 H201 H202 H203 CONECT O1 1 C1 CONECT O3 2 C3 HO3 CONECT O15 2 C1 C15 CONECT O4 2 C4 C17 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A N3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C H1C1 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT C7C 4 N4C H7C1 H7C2 H7C3 CONECT C8C 4 N4C H8C1 H8C2 H8C3 CONECT O1C 2 C9 C1C CONECT N4C 3 C4C C7C C8C CONECT O5C 2 C1C C5C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT HO2A 1 O2A CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT H1C1 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C END HET SPR 133 HETNAM SPR SPIRAMYCIN I FORMUL SPR C43 H74 N2 O14 RESIDUE SPS 42 CONECT C1 3 O1 N2 C6 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C14 H121 CONECT C13 4 C12 O13 H131 H132 CONECT O13 2 C13 HO13 CONECT C14 4 C12 S15 H141 H142 CONECT S15 3 C14 O15 C16 CONECT O15 1 S15 CONECT C16 4 S15 S17 H161 H162 CONECT S17 2 C16 C18 CONECT C18 4 S17 H181 H182 H183 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SPS 42 HETNAM SPS SPARSOMYCIN FORMUL SPS C13 H19 N3 O5 S2 RESIDUE SPT 36 CONECT S5' 2 C5' P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 S5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT P 4 S5' OP3 OP1 OP2 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET SPT 36 HETNAM SPT 5'-THIO-THYMIDINE PHOSPHONIC ACID FORMUL SPT C10 H15 N2 O7 P1 S1 RESIDUE SPU 81 CONECT C11 4 C14 C21 H11 H11A CONECT C14 4 C11 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C17 C23 H20 H20A CONECT C23 4 C20 C26 H23 H23A CONECT C26 4 C23 C29 H26 H26A CONECT C29 4 C26 C32 H29 H29A CONECT C32 4 C29 C35 H32 H32A CONECT C35 4 C32 C38 H35 H35A CONECT C38 4 C35 C41 H38 H38A CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 4 C43 O47 C49 H45 CONECT O47 2 C45 HO47 CONECT C49 4 C45 N51 C54 H49 CONECT N51 3 C49 HN51 HN5A CONECT C54 4 C49 O57 H54 H54A CONECT O57 2 C54 P58 CONECT P58 4 O57 O59 O60 O61 CONECT O59 2 P58 H59 CONECT O60 1 P58 CONECT O61 2 P58 C62 CONECT C62 4 O61 C65 H62 H62A CONECT C65 4 C62 N68 H65 H65A CONECT N68 4 C65 C70 C74 C78 CONECT C70 4 N68 H70 H70A H70B CONECT C74 4 N68 H74 H74A H74B CONECT C78 4 N68 H78 H78A H78B CONECT C21 4 C11 C22 H44 H451 CONECT C22 4 C21 C231 H46 H47 CONECT C231 4 C22 H48 H491 H50 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT HO47 1 O47 CONECT H49 1 C49 CONECT HN51 1 N51 CONECT HN5A 1 N51 CONECT H54 1 C54 CONECT H54A 1 C54 xxCONECT H59 1 O59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H70B 1 C70 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT H74B 1 C74 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H78B 1 C78 CONECT H44 1 C21 CONECT H451 1 C21 CONECT H46 1 C22 CONECT H47 1 C22 CONECT H48 1C231 CONECT H491 1C231 CONECT H50 1C231 END HET SPU 81 HETSYN SPU sphingosylphosphorylcholine, sphingosine phosphorylchol HETSYN 2 SPU ine HETNAM SPU 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl HETNAM 2 SPU ]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanamini HETNAM 3 SPU um FORMUL SPU C23 H50 N2 O5 P1 1+ RESIDUE SPV 14 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H2'O CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 S H31 H32 CONECT O2 1 C2 CONECT S 4 C3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S H2SO CONECT O3S 1 S CONECT H2'O 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2SO 1 O2S END HET SPV 14 HETNAM SPV SULFOPYRUVATE FORMUL SPV C3 H4 O6 S1 RESIDUE SPW 44 CONECT N1 4 C2 D1A D1B D1C CONECT C2 4 N1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 N5 H4A H4B CONECT N5 4 C4 C6 D5A D5B CONECT C6 4 N5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 N10 H9A H9B CONECT N10 4 C9 C11 DXT DXU CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 C13 DXX DXY DXZ CONECT D1A 1 N1 CONECT D1B 1 N1 CONECT D1C 1 N1 CONECT D5A 1 N5 CONECT D5B 1 N5 CONECT DXT 1 N10 CONECT DXU 1 N10 CONECT DXX 1 N14 CONECT DXY 1 N14 CONECT DXZ 1 N14 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET SPW 44 HETSYN SPW SPERMINE (FULLY DEUTERATED FORM) HETNAM SPW N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM FORMUL SPW C10 H20 N4 4+ RESIDUE SPX 153 CONECT O40 1 C40 CONECT C40 3 O40 C39 O11 CONECT C39 3 C40 C9 H39 CONECT C9 3 C39 C10 C8 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H5 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 C38 C4 CONECT C38 4 C5 H381 H382 H383 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O25 CONECT O1 1 C1 CONECT O25 2 C1 C25 CONECT O11 2 C40 C11 CONECT C11 4 C10 O11 C12 H11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 H1 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C51 CONECT C51 4 O21 H511 H512 H513 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C52 CONECT C52 4 O27 H521 H522 H523 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C53 CONECT C53 4 O33 H531 H532 H533 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 H471 H472 H473 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT H39 1 C39 CONECT H10 1 C10 CONECT H5 1 O10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H1 1 O19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H37 1 C37 END HET SPX 153 HETSYN SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,1 HETSYN 2 SPX 7S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21 HETSYN 3 SPX ,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,2 HETSYN 4 SPX 6-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN- HETSYN 5 SPX 11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N HETSYN 6 SPX -METHYLFORMAMIDE HETNAM SPX SPHINXOLIDE B FORMUL SPX C53 H85 N1 O14 RESIDUE SPY 15 CONECT S 4 C4 O2S O2 O1S CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2S 1 S CONECT O2 1 S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT O1S 2 S HO1S CONECT HO1S 1 O1S END HET SPY 15 HETNAM SPY pyridine-4-sulfonic acid FORMUL SPY C5 H5 N1 O3 S1 RESIDUE SPZ 46 CONECT N1B 3 C1C HN1B HN1A CONECT C1C 4 N1B C1A C1D H1C CONECT C1A 4 C1C H1A H1AA H1AB CONECT C1D 4 C1C C1E H1D H1DA CONECT C1E 4 C1D N1F H1E H1EA CONECT N1F 3 C1E C1G HN1F CONECT C1G 4 N1F C1H H1G H1GA CONECT C1H 4 C1G C1I H1H H1HA CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 4 C1I N1K H1J H1JA CONECT N1K 3 C1J C1L HN1K CONECT C1L 4 N1K C1M H1L H1LA CONECT C1M 4 C1L C1N H1M H1MA CONECT C1N 4 C1M C1P N1O H1N CONECT C1P 4 C1N H1P H1PA H1PB CONECT N1O 3 C1N HN1O HN1C CONECT HN1B 1 N1B CONECT HN1A 1 N1B CONECT H1C 1 C1C CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT HN1F 1 N1F CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1H 1 C1H CONECT H1HA 1 C1H CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT HN1K 1 N1K CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1N 1 C1N CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT HN1O 1 N1O CONECT HN1C 1 N1O END HET SPZ 46 HETSYN SPZ bis-(3S,3'S)-methyl spermine HETNAM SPZ (3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine FORMUL SPZ C12 H30 N4 RESIDUE SQ 23 CONECT O1 1 C2 CONECT O2 1 C3 CONECT N1 3 C1 C6 H1 CONECT N2 3 C4 C5 H3 CONECT C1 4 N1 C2 C4 H2 CONECT C2 3 O1 C1 C3 CONECT C3 3 O2 C2 C4 CONECT C4 4 N2 C1 C3 H4 CONECT C5 4 N2 H10 H11 H12 CONECT C6 4 N1 C7 H5 H6 CONECT C7 4 C6 H7 H8 H9 CONECT H1 1 N1 CONECT H3 1 N2 CONECT H2 1 C1 CONECT H4 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET SQ 23 HETSYN SQ SQUARIC ACID HETNAM SQ 3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE FORMUL SQ C7 H12 N2 O2 RESIDUE SQA 81 CONECT C1 4 N2 H1C1 H1C2 H1C3 CONECT N2 3 C1 C3 C25 CONECT C3 4 N2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 C26 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C27 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C28 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C29 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C30 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 N2 H251 H252 H253 CONECT C26 4 C6 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C15 H281 H282 H283 CONECT C29 4 C19 H291 H292 H293 CONECT C30 4 C23 H301 H302 H303 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET SQA 81 HETSYN SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8, HETSYN 2 SQA 12,16,20-PENTAEN-1-AMINE HETNAM SQA 2-AZASQUALENE FORMUL SQA C29 H51 N1 RESIDUE SQD 132 CONECT O6 2 C44 C1 CONECT C44 4 O6 C45 H441 H442 CONECT C45 4 C44 C46 O47 H45 CONECT C46 4 C45 O48 H461 H462 CONECT O47 2 C45 C7 CONECT C7 3 O47 O49 C8 CONECT O49 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT O48 2 C46 C23 CONECT C23 3 O48 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT C1 4 O6 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 S H61 H62 CONECT O5 2 C1 C5 CONECT S 4 C6 O7 O8 O9 CONECT O7 1 S CONECT O8 2 S HO8 CONECT O9 1 S CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO8 1 O8 END HET SQD 132 HETSYN SQD SULFOQUINOVOSYLDIACYLGLYCEROL HETNAM SQD 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOS HETNAM 2 SQD YL]-SN-GLYCEROL FORMUL SQD C41 H78 O12 S1 RESIDUE SQL 80 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H4 H5 H6 CONECT C4 3 C2 C5 H7 CONECT C5 4 C4 C6 H8 H43 CONECT C6 4 C5 C7 H9 H44 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H10 H11 H12 CONECT C9 3 C7 C10 H13 CONECT C10 4 C9 C11 H14 H45 CONECT C11 4 C10 C12 H15 H46 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H16 H17 H18 CONECT C14 3 C12 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H47 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H24 H25 H26 CONECT C20 4 C18 C21 H27 H48 CONECT C21 4 C20 C22 H28 H49 CONECT C22 3 C21 C23 H29 CONECT C23 3 C22 C24 C30 CONECT C24 4 C23 C25 H30 H50 CONECT C25 4 C24 C26 H31 H32 CONECT C26 3 C25 C27 H33 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H34 H35 H36 CONECT C29 4 C27 H37 H38 H39 CONECT C30 4 C23 H40 H41 H42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C30 CONECT H41 1 C30 CONECT H42 1 C30 CONECT H43 1 C5 CONECT H44 1 C6 CONECT H45 1 C10 CONECT H46 1 C11 CONECT H47 1 C16 CONECT H48 1 C20 CONECT H49 1 C21 CONECT H50 1 C24 END HET SQL 80 HETSYN SQL squalene HETNAM SQL (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2, HETNAM 2 SQL 6,10,14,18,22-hexaene FORMUL SQL C30 H50 RESIDUE SQO 41 CONECT N1 3 C6 C2 HN1 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N12 C9 CONECT C10 3 C4 C9 H10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 N14 N15 CONECT C2 3 N1 N3 H2 CONECT C9 3 C8 C10 N14 CONECT N14 2 C13 C9 CONECT N15 3 C13 C25 HN15 CONECT O16 1 C6 CONECT C25 4 N15 C11 H25 H25A CONECT C11 4 C25 N6 H9 H101 CONECT N6 3 C11 C12 C15 CONECT C12 4 N6 C131 H11 H12 CONECT C131 4 C12 O2 H13 H14 CONECT O2 2C131 C14 CONECT C14 4 O2 C15 H15 H16 CONECT C15 4 N6 C14 H17 H18 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H2 1 C2 CONECT HN15 1 N15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H9 1 C11 CONECT H101 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1C131 CONECT H14 1C131 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 END HET SQO 41 HETNAM SQO 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidaz HETNAM 2 SQO o[4,5-g]quinazolin-8-one FORMUL SQO C15 H18 N6 O2 RESIDUE SQS 58 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 4 C5 C7 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C17 4 C16 C18 H15 H16 CONECT O3 2 C3 H17 CONECT C3 4 C4 O3 C2 H18 CONECT C2 4 C3 N2 C1 H19 CONECT N2 3 C2 H20 H21 CONECT C1 4 C2 O1 H23 H24 CONECT O1 2 C1 H25 CONECT C9 4 C8 C10 H26 H27 CONECT C11 4 C10 C12 H28 H29 CONECT C12 4 C13 C11 H30 H31 CONECT C14 4 C13 C15 H32 H33 CONECT C16 4 C15 C17 H34 H35 CONECT C18 4 C17 H36 H37 H38 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 O3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 N2 CONECT H21 1 N2 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 O1 CONECT H26 1 C9 CONECT H27 1 C9 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C12 CONECT H31 1 C12 CONECT H32 1 C14 CONECT H33 1 C14 CONECT H34 1 C16 CONECT H35 1 C16 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C18 END HET SQS 58 HETSYN SQS D-Sphingosine HETNAM SQS (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol FORMUL SQS C18 H37 N1 O2 RESIDUE SQU 83 CONECT C1 4 C2 H11 H12A H13 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 H71 H72 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C20 H181 H182 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET SQU 83 HETSYN SQU LIPID FRAGMENT HETNAM SQU 2,10,23-TRIMETHYL-TETRACOSANE FORMUL SQU C27 H56 RESIDUE SQX 113 CONECT O6 1 C5 CONECT C5 3 O6 O1 C4 CONECT O1 2 C5 C2 CONECT C2 4 O1 C3 C8 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C5 C3 C7 H4 CONECT C7 4 C4 H71C H72C H73C CONECT C8 3 C2 C13 C9 CONECT C13 3 C8 C14 C12 CONECT C14 4 C13 H141 H142 H143 CONECT C12 4 C13 C27 C15 H12 CONECT C27 4 C12 C10 C32 C28 CONECT C10 4 C27 C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C19 C17 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 O20 C18 H17 CONECT O20 2 C17 H20 CONECT C18 4 C17 C21 H181 H182 CONECT C21 4 C18 O48 C81 H21 CONECT O48 2 C21 C23 CONECT C81 4 C21 C80 H811 H812 CONECT C80 4 C81 C23 H801 H802 CONECT C23 4 O48 C80 O44 C55 CONECT O44 2 C23 C43 CONECT C55 4 C23 C42 H551 H552 CONECT C42 4 C55 C43 H421 H422 CONECT C43 4 O44 C42 C51 O47 CONECT C51 4 C43 C53 O52 C50 CONECT C53 4 C51 H531 H532 H533 CONECT O52 2 C51 H52 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT O47 2 C43 C48 CONECT C48 4 C49 O47 C37 H48 CONECT C37 4 C48 C36 H371 H372 CONECT C36 3 C37 C38 C35 CONECT C38 3 C36 H381 H382 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 3 C27 C33 N31 CONECT N31 2 C32 C30 CONECT C30 4 N31 C29 H301 H302 CONECT C29 4 C30 C6 C46 H29 CONECT C6 4 C29 H61C H62C H63C CONECT C46 4 C29 C22 C28 H46 CONECT C22 4 C46 H221 H222 H223 CONECT C28 4 C27 C46 H281 H282 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H20 1 O20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H52 1 O52 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H48 1 C48 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H46 1 C46 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET SQX 113 HETNAM SQX 13-DESMETHYL SPIROLIDE C FORMUL SQX C42 H63 N1 O7 RESIDUE SR 1 END HET SR 1 HETNAM SR STRONTIUM ION FORMUL SR Sr1 2+ RESIDUE SR1 23 CONECT CS 4 S HS1 HS2 HS3 CONECT S 2 CS C5' CONECT C5' 4 S C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET SR1 23 HETNAM SR1 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE FORMUL SR1 C6 H12 O4 S1 RESIDUE SR2 47 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 BRR1 C22 CONECT BRR1 1 C3 CONECT C22 3 C3 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C5 H20 CONECT C5 3 C4 C20 N1 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C7 N3 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C19 C18 CONECT C18 3 C7 N2 C17 CONECT C17 3 C18 C13 H17 CONECT C13 3 C17 C9 H13 CONECT C9 3 C8 C13 N11 CONECT N11 3 C9 C10 HN11 CONECT C10 3 N11 O61 C11 CONECT O61 1 C10 CONECT C11 3 C10 C51 H111 CONECT C51 3 C11 C61 H511 CONECT C61 4 C51 N63 H611 H612 CONECT N63 3 C61 C65 C67 CONECT C65 4 N63 H651 H652 H653 CONECT C67 4 N63 H671 H672 H673 CONECT H4 1 C4 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT H111 1 C11 CONECT H511 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 END HET SR2 47 HETNAM SR2 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dim HETNAM 2 SR2 ethylamino)but-2-enamide FORMUL SR2 C20 H20 Br1 N5 O1 RESIDUE SR3 37 CONECT C 3 O CA OXT CONECT N 3 CA CAL HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CAA SAT CONECT CG 3 CB OD1 OD2 CONECT CAA 4 CB HAA HAAA HAAB CONECT NAB 3 CAP HNAB HNAA CONECT OAC 1 CAJ CONECT OAD 1 CAP CONECT OAG 2 SAT HOAG CONECT OAH 2 SAT HOAH CONECT CAJ 3 OAC CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 N CAK HAL CONECT CAM 4 CAP OD2 HAM HAMA CONECT CAP 3 NAB OAD CAM CONECT SAT 4 CB OAG OAH HSAT CONECT OD1 1 CG CONECT OD2 2 CG CAM CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HOXT 1 OXT CONECT HSAT 1 SAT END HET SR3 37 HETNAM SR3 (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~- HETNAM 2 SR3 sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]a HETNAM 3 SR3 mino}butanoic acid FORMUL SR3 C10 H16 N2 O8 S1 RESIDUE SR7 57 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC NBE CONECT CAC 3 CAB CAD CAZ CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAH NAL CAP CONECT CAH 3 CAG NAI CAO CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAJ NAL CBF CONECT NAL 2 CAG CAK CONECT CAM 3 CAN CAP HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAH CAN HAO CONECT CAP 3 CAG CAM HAP CONECT CAQ 4 CAR NAV HAQ HAQA CONECT CAR 4 CAQ NAS HAR HARA CONECT NAS 3 CAR CAT HNAS CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 4 CAT NAV HAU HAUA CONECT NAV 3 CAQ CAU CBH CONECT NAW 3 CAX CBA CBD CONECT CAX 3 NAW NAY SBB CONECT NAY 2 CAX CAZ CONECT CAZ 3 CAC NAY CBA CONECT CBA 3 NAW CAZ HBA CONECT SBB 2 CAX CBC CONECT CBC 3 SBB CBD HBC CONECT CBD 3 NAW CBC CBH CONECT NBE 3 CAB CBF HNBE CONECT CBF 3 CAK NBE OBG CONECT OBG 1 CBF CONECT CBH 4 NAV CBD HBH HBHA CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBA 1 CBA CONECT HBC 1 CBC CONECT HNBE 1 NBE CONECT HBH 1 CBH CONECT HBHA 1 CBH END HET SR7 57 HETNAM SR7 N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazo HETNAM 2 SR7 l-6-yl]phenyl}quinoxaline-2-carboxamide FORMUL SR7 C25 H23 N7 O1 S1 RESIDUE SRA 37 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O2' 2 C2' HO2' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HO2' 1 O2' END HET SRA 37 HETNAM SRA ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL SRA C10 H14 N5 O6 P1 S1 RESIDUE SRB 37 CONECT C1 3 C2 C6 C7' CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C7' 4 C1 C8' H7'1 H7'2 CONECT C8' 4 C7' N B H8' CONECT C9' 4 C H9'1 H9'2 H9'3 CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8' O1B O2B O3B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET SRB 37 HETNAM SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRB C14 H17 B1 N1 O4 1- RESIDUE SRD 37 CONECT C1 3 C2 C6 C7' CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C7' 4 C1 C8' H7'1 H7'2 CONECT C8' 4 C7' N B H8' CONECT C9' 4 C H9'1 H9'2 H9'3 CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8' O1B O2B O3B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET SRD 37 HETNAM SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRD C14 H17 B1 N1 O4 1- RESIDUE SRE 37 CONECT CL19 1 C16 CONECT C16 3CL19 C15 C17 CONECT C15 3 C16 CL20 C14 CONECT CL20 1 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C18 C14 C4 CONECT C14 3 C15 C13 H14 CONECT C4 4 C13 C5 C3 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C1 CONECT C1 4 C10 N11 C2 H1 CONECT N11 3 C1 C12 H16 CONECT C12 4 N11 H12 H12A H171 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C4 C2 H3 H3A CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H16 1 N11 CONECT H171 1 C12 END HET SRE 37 HETSYN SRE Sertraline HETNAM SRE (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahy HETNAM 2 SRE dronaphthalen-1-amine FORMUL SRE C17 H17 Cl2 N1 RESIDUE SRG 74 CONECT C8 3 N7 O9 N36 CONECT C6 4 C4 H6 H6A H6B CONECT C5 4 C4 H5 H5A H5B CONECT C4 4 C6 C5 C3 H4 CONECT O2 1 C1 CONECT C1 3 O2 C3 O35 CONECT C3 4 C4 C1 N7 H3 CONECT N7 3 C8 C3 HN7 CONECT O9 1 C8 CONECT N36 3 C8 C11 HN36 CONECT C11 4 N36 C12 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN30 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 C32 C34 H33 CONECT C34 3 C18 C33 H34 CONECT O35 2 C1 HO35 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN36 1 N36 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HO35 1 O35 END HET SRG 74 HETSYN SRG Syringolin A HETNAM SRG (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1, HETNAM 2 SRG 6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo- HETNAM 3 SRG butan-2-yl]carbamoylamino]-3-methyl-butanoic acid FORMUL SRG C24 H39 N5 O6 RESIDUE SRI 12 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 3 C N CB CONECT N 2 CA HN CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HO 1 O END HET SRI 12 HETSYN SRI IMINO-SERINE HETNAM SRI (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID FORMUL SRI C3 H5 N1 O3 RESIDUE SRL 75 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C5 C8 HC7 CONECT C8 3 C7 P9 P10 CONECT P9 4 C8 O20 O21 O24 CONECT P10 4 C8 O27 O28 O31 CONECT O11 2 C2 H11 CONECT C12 4 C1 C14 C15 C16 CONECT C13 4 C3 C17 C18 C19 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C13 H191 H192 H193 CONECT O20 1 P9 CONECT O21 2 P9 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 P9 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 P10 CONECT O28 2 P10 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O31 2 P10 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H11 1 O11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET SRL 75 HETSYN SRL SR12813 HETNAM SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHO HETNAM 2 SRL SPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER FORMUL SRL C24 H42 O7 P2 RESIDUE SRM 105 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A CMA CDA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CDA 4 C2A CEA HDA1 HDA2 CONECT CEA 3 CDA O3A O4A CONECT O3A 1 CEA CONECT O4A 2 CEA H4A CONECT C3A 3 C2A CAA C4A CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA O1A O2A CONECT O1A 1 CCA CONECT O2A 2 CCA H2A CONECT C4A 3 CHB NA C3A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 4 C1B CMB CDB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CDB 4 C2B CEB HDB1 HDB2 CONECT CEB 3 CDB O3B O4B CONECT O3B 1 CEB CONECT O4B 2 CEB H4B CONECT C3B 3 C2B CAB C4B CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB O1B O2B CONECT O1B 1 CCB CONECT O2B 2 CCB H2B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C CDC C3C CONECT CDC 4 C2C CEC HCD1 HCD2 CONECT CEC 3 CDC O3C O4C CONECT O3C 1 CEC CONECT O4C 2 CEC H4C CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CCC HBC1 HBC2 CONECT CCC 3 CBC O1C O2C CONECT O1C 1 CCC CONECT O2C 2 CCC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D CAD C3D CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CCD HBD1 HBD2 CONECT CCD 3 CBD O1D O2D CONECT O1D 1 CCD CONECT O2D 2 CCD H2D CONECT C3D 3 C2D CDD C4D CONECT CDD 4 C3D CED HDD1 HDD2 CONECT CED 3 CDD O3D O4D CONECT O3D 1 CED CONECT O4D 2 CED H4D CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT H4A 1 O4A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT H4B 1 O4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B 1 O2B CONECT HCD1 1 CDC CONECT HCD2 1 CDC CONECT H4C 1 O4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT H4D 1 O4D END HET SRM 105 HETNAM SRM SIROHEME FORMUL SRM C42 H42 Fe1 N4 O16 RESIDUE SRN 124 CONECT O11 1 C45 CONECT C45 3 O11 O10 C44 CONECT O10 2 C45 H10 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C39 H411 H412 CONECT C39 4 C41 C40 C38 H39 CONECT C40 4 C39 H401 H402 H403 CONECT C38 3 C39 C36 H38 CONECT C36 3 C38 C37 C32 CONECT C37 4 C36 H371 H372 H373 CONECT C32 4 C36 C33 O7 H32 CONECT C33 4 C32 C47 O1 H33 CONECT C47 3 C33 C46 H47 CONECT C46 3 C47 C31 H46 CONECT O1 2 C33 C1 CONECT O7 2 C32 C31 CONECT C31 4 C46 O7 C30 H31 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 4 C24 O6 C22 H23 CONECT O6 2 C23 HO6 CONECT C22 4 C23 O5 C21 H22 CONECT O5 2 C22 HO5 CONECT C21 4 C22 O9 C20 H21 CONECT O9 2 C21 C16 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O4 C17 H19 CONECT O4 2 C19 HO4 CONECT C17 4 C19 C18 C16 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C16 4 O9 C17 C15 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 O8 C10 H12 CONECT O8 2 C12 C35 CONECT C35 4 O8 C34 C8 H35 CONECT C34 4 C35 C9 H341 H342 CONECT C9 4 C34 C10 O3 H9 CONECT C10 4 C12 C9 C11 H1 CONECT C11 4 C10 H111 H112 H113 CONECT O3 2 C9 C8 CONECT C8 4 C35 O3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O1 C2 O2 CONECT O2 1 C1 CONECT H10 1 O10 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H38 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H31 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO6 1 O6 CONECT H22 1 C22 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H9 1 C9 CONECT H1 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET SRN 124 HETNAM SRN SORANGICIN A FORMUL SRN C47 H66 O11 RESIDUE SRO 25 CONECT OH 2 CZ3 HOH CONECT CZ3 3 OH CH2 CE3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CZ2 NE1 CD2 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD1 CD2 CB CONECT CD2 3 CE2 CG CE3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB NZ HA1 HA2 CONECT NZ 3 CA HNZ1 HNZ2 CONECT HOH 1 OH CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET SRO 25 HETSYN SRO 3-(2-AMINOETHYL)-1H-INDOL-5-OL HETNAM SRO SEROTONIN FORMUL SRO C10 H12 N2 O1 RESIDUE SRP 48 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA C CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O 1 C CONECT C 3 O3A O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG xxCONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG END HET SRP 48 HETNAM SRP SERYL ADENYLATE FORMUL SRP C13 H19 N6 O9 P1 RESIDUE SRR 51 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT OAC 2 CAV HOAC CONECT OAD 2 CAW HOAD CONECT CAE 3 CAK CAV HAE CONECT CAF 3 CAL CAV HAF CONECT CAG 3 CAM CAW HAG CONECT CAH 3 CAN CAW HAH CONECT CAI 3 CAO CAX HAI CONECT CAJ 3 CAP CAX HAJ CONECT CAK 3 CAE CAZ HAK CONECT CAL 3 CAF CAZ HAL CONECT CAM 3 CAG CBA HAM CONECT CAN 3 CAH CBA HAN CONECT CAO 3 CAI CAY HAO CONECT CAP 3 CAJ CAY HAP CONECT CAQ 4 CAA OAS HAQ HAQA CONECT CAR 4 CAB CAT HAR HARA CONECT OAS 2 CAQ CAX CONECT CAT 3 CAR CAU CAY CONECT CAU 3 CAT CAZ CBA CONECT CAV 3 OAC CAE CAF CONECT CAW 3 OAD CAG CAH CONECT CAX 3 CAI CAJ OAS CONECT CAY 3 CAO CAP CAT CONECT CAZ 3 CAK CAL CAU CONECT CBA 3 CAM CAN CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET SRR 51 HETNAM SRR 4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol FORMUL SRR C24 H24 O3 RESIDUE SRS 72 CONECT S1 4 N5 N6 C2 C26 CONECT N5 2 S1 HN5 CONECT N6 2 S1 HN6 CONECT C2 4 S1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 4 S1 H261 H262 H263 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SRS 72 HETNAM SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NO HETNAM 2 SRS NADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA- HETNAM 3 SRS METHYLSULFONEDIIMINE FORMUL SRS C25 H39 N5 O2 S1 RESIDUE SRT 16 CONECT O1 2 C1 H1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 H41 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H41 1 O41 END HET SRT 16 HETNAM SRT S,R MESO-TARTARIC ACID FORMUL SRT C4 H6 O6 RESIDUE SRX 74 CONECT S 4 C1 N1 O1 O2 CONECT CL 1 RU CONECT C1 3 S C2 C6 CONECT N1 3 S H1N1 H2N1 CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT N3 3 RU C9 C11 CONECT O3 1 C7 CONECT C4 3 C3 C5 C7 CONECT N4 3 RU C14 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N2 O3 C4 CONECT C8 4 N2 C9 C14 H8 CONECT C9 3 N3 C8 C10 CONECT C10 3 C9 C13 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT C14 3 N4 C8 C18 CONECT C15 3 N4 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 RU C20 C24 C29 CONECT C20 4 RU C19 C21 C28 CONECT C21 4 RU C20 C22 C27 CONECT C22 4 RU C21 C23 C26 CONECT C23 4 RU C22 C24 C25 CONECT C24 4 RU C19 C23 C30 CONECT C25 4 C23 H125 H225 H325 CONECT C26 4 C22 H126 H226 H326 CONECT C27 4 C21 H127 H227 H327 CONECT C28 4 C20 H128 H228 H328 CONECT C29 4 C19 H129 H229 H329 CONECT C30 4 C24 H130 H230 H330 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H325 1 C25 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H326 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H328 1 C28 CONECT H129 1 C29 CONECT H229 1 C29 CONECT H329 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H330 1 C30 CONECT H8 1 C8 END HET SRX 74 HETNAM SRX chloro{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylben HETNAM 2 SRX zamide}[(1,2,3,4,5,6-eta)-(1R,2R,3R,4S,5S,6S)-1,2,3,4,5 HETNAM 3 SRX ,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2 HETNAM 4 SRX +) FORMUL SRX C30 H34 Cl1 N4 O3 Ru1 S1 2+ RESIDUE SRY 79 CONECT C11 4 N11 C21 C61 H11 CONECT N11 3 C11 CA1 HN11 CONECT CA1 3 N11 NB1 NC1 CONECT NB1 3 CA1 HB11 HB12 CONECT NC1 2 CA1 HC11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 N31 C41 H31 CONECT N31 3 C31 CD1 HN31 CONECT CD1 3 N31 NE1 NF1 CONECT NE1 3 CD1 HE11 HE12 CONECT NF1 2 CD1 HF11 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C51 HO51 CONECT C61 4 C11 C51 O61 H61 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O42 H12 CONECT C22 4 C12 C32 O13 H22 CONECT C32 4 C22 O32 CG2 C42 CONECT O32 2 C32 HO32 CONECT CG2 3 C32 OG2 HG21 CONECT OG2 1 CG2 CONECT C42 4 C32 CH2 O42 H42 CONECT CH2 4 C42 HH21 HH22 HH23 CONECT O42 2 C12 C42 CONECT O13 2 C22 C13 CONECT C13 4 O13 C23 O53 H13 CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 CI3 HN23 CONECT CI3 4 N23 HI31 HI32 HI33 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HB11 1 NB1 CONECT HB12 1 NB1 CONECT HC11 1 NC1 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HN31 1 N31 CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HF11 1 NF1 CONECT H41 1 C41 CONECT H51 1 C51 CONECT HO51 1 O51 CONECT H61 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO32 1 O32 CONECT HG21 1 CG2 CONECT H42 1 C42 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HN23 1 N23 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HI33 1 CI3 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 END HET SRY 79 HETSYN SRY STREPTOMYCIN A HETNAM SRY STREPTOMYCIN FORMUL SRY C21 H39 N7 O12 RESIDUE SRZ 24 CONECT CZ 4 CE OH HZ1C HZ2C CONECT CE 4 CZ CD HE1C HE2C CONECT CD 4 CE OG HD1C HD2C CONECT OG 2 CD CB CONECT CB 4 OG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HZ1C 1 CZ CONECT HZ2C 1 CZ CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HH 1 OH CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET SRZ 24 HETNAM SRZ PROPOXY-L-SERINE FORMUL SRZ C6 H13 N1 O4 RESIDUE SS0 53 CONECT C 4 N H HA HB CONECT N 3 C C16 C17 CONECT O 2 C01 C10 CONECT C01 3 O C02 C06 CONECT N01 2 C04 C07 CONECT C02 3 C01 C03 H02 CONECT N02 3 C05 C07 C12 CONECT C03 3 C02 C04 H03 CONECT N03 3 C07 HN03 HN0A CONECT C04 3 N01 C03 C05 CONECT N04 3 C11 C13 C14 CONECT C05 3 N02 C04 C06 CONECT C06 3 C01 C05 C08 CONECT C07 3 N01 N02 N03 CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C10 C11 H09 CONECT C10 4 O C09 H10 H10A CONECT C11 4 N04 C09 H11 H11A CONECT C12 4 N02 C15 H12 H12A CONECT C13 4 N04 H13 H13A H13B CONECT C14 4 N04 H14 H14A H14B CONECT C15 4 C12 C16 H15 H15A CONECT C16 4 N C15 H16 H16A CONECT C17 4 N H17 H17A H17B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H02 1 C02 CONECT H03 1 C03 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET SS0 53 HETNAM SS0 (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop HETNAM 2 SS0 yl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine FORMUL SS0 C18 H29 N5 O1 RESIDUE SS1 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET SS1 19 HETSYN SS1 (1S)-1-PHENYL-ETHANOL HETNAM SS1 1-PHENYLETHANOL FORMUL SS1 C8 H10 O1 RESIDUE SS2 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET SS2 19 HETSYN SS2 1-PHENYLETHANOL HETNAM SS2 (1R)-1-PHENYLETHANOL FORMUL SS2 C8 H10 O1 RESIDUE SS3 49 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C9 C3 CONECT C13 3 C17 C14 H13 CONECT C15 3 C14 C26 H15 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 HA CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C26 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT C26 3 C15 C16 H26 CONECT O1 2 C22 C24 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 H4N1 H4N2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H6 1 C6 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H15 1 C15 END HET SS3 49 HETNAM SS3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}- HETNAM 2 SS3 3-PHENYLPROPAN-2-AMINE FORMUL SS3 C22 H22 N4 O1 RESIDUE SS4 49 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 HA CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C9 C3 CONECT C13 3 C17 C14 H13 CONECT C15 3 C14 C26 BR1 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C10 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 H5 CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C26 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT C26 3 C15 C16 H26 CONECT O1 2 C22 C24 CONECT C10 4 C24 C25 N4 H10 CONECT C25 4 C17 C10 H251 H252 CONECT N4 3 C10 H4N1 H4N2 CONECT BR1 1 C15 CONECT H5 1 N5 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET SS4 49 HETNAM SS4 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE FORMUL SS4 C22 H21 Br1 N4 O1 RESIDUE SS5 69 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C9 H7C1 H7C2 CONECT O8 2 C5 C29 CONECT C9 4 C7 C10 N12 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C13 CONECT N12 3 C9 H121 H122 CONECT C13 3 O11 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C13 C17 H18 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C19 C23 CONECT N25 3 C21 N26 H25 CONECT N26 2 N25 C27 CONECT C27 3 C22 N26 C28 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 O8 C30 H291 H292 CONECT C30 4 C29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET SS5 69 HETNAM SS5 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H HETNAM 2 SS5 -INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL SS5 C29 H34 N4 O2 RESIDUE SS6 68 CONECT C4 3 C5 N3 CAO CONECT C5 3 C4 C6 CAS CONECT C6 3 C5 N1 NAY CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAP CAJ CONECT CAP 3 CBA CBE HAP CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAM HAH CONECT CAM 3 CAH CBE HAM CONECT CBE 3 CAP CAM NBK CONECT NBK 3 CBE NAV CBG CONECT NAV 2 NBK CBF CONECT CBF 3 NAV CBL CAR CONECT CBL 4 CBF CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAR 3 CBF CBG HAR CONECT CBG 3 NBK CAR NAX CONECT NAX 3 CBG CAZ H29 CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAQ CAK CONECT CAQ 3 CBC CBD HAQ CONECT CAK 3 CBC CAG HAK CONECT CAG 3 CAK CAL HAG CONECT CAL 3 CAG CBD HAL CONECT CBD 3 CAQ CAL NAY CONECT NAY 3 C6 CBD H30 CONECT CAS 3 C5 CBB HAS CONECT CBB 3 CAS NAE CAN CONECT NAE 3 CBB HNAE HNAA CONECT CAN 3 CBB CAO HAN CONECT CAO 3 C4 CAN HAO CONECT C2 3 N1 N3 H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAR 1 CAR CONECT HNAW 1 NAW CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT H2 1 C2 CONECT H29 1 NAX CONECT H30 1 NAY END HET SS6 68 HETNAM SS6 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 SS6 utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL SS6 C29 H30 N8 O1 RESIDUE SS8 30 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 3 C1 N5 C8 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 O9 CONECT C8 3 C4 C7 H8 CONECT O9 2 C7 C10 CONECT C10 3 O9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 END HET SS8 30 HETNAM SS8 3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID FORMUL SS8 C15 H11 N1 O3 RESIDUE SSA 48 CONECT N10 3 CA HN11 HN12 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C9 3 CA O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN11 1 N10 CONECT HN12 1 N10 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SSA 48 HETNAM SSA 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE FORMUL SSA C13 H19 N7 O8 S1 RESIDUE SSB 26 CONECT S1 3 C2 C5 O6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 S1 C4 H51 H52 CONECT O6 1 S1 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SSB 26 HETNAM SSB 3-BUTYLTHIOLANE 1-OXIDE FORMUL SSB C8 H16 O1 S1 RESIDUE SSC 23 CONECT NS 3 C1S C4S HNS CONECT C1S 4 NS CS CSS H1S CONECT CS 3 C1S O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT CSS 4 C1S C3S HSS1 HSS2 CONECT C3S 4 CSS C4S H3S1 H3S2 CONECT C4S 4 NS C3S C5S H4S CONECT C5S 4 C4S C6S H5S1 H5S2 CONECT C6S 3 C5S O3S O4S CONECT O3S 2 C6S H3S CONECT O4S 1 C6S CONECT HNS 1 NS CONECT H1S 1 C1S CONECT H2S 1 O2S CONECT HSS1 1 CSS CONECT HSS2 1 CSS CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H3S 1 O3S END HET SSC 23 HETNAM SSC (2S,5S)-5-CARBOXYMETHYLPROLINE FORMUL SSC C7 H11 N1 O4 RESIDUE SSD 38 CONECT C1 4 C2 C5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 S4 H31 H32 CONECT C5 4 C1 S4 C6 H5 CONECT S4 3 C3 C5 C7 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O8 2 C8 HO8 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 CONECT HO8 1 O8 END HET SSD 38 HETSYN SSD DIASTEREOMER OF SALACINOL HETNAM SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSD ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSD C9 H18 O9 S2 2- RESIDUE SSE 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 H31 H32 CONECT SE4 3 C3 C5 C7 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 SE4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET SSE 38 HETSYN SSE SELENO-SALACINOL, BLINTOL HETNAM SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSE ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSE C9 H18 O9 S1 Se1 2- RESIDUE SSF 40 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N34 H2 CONECT C3 3 C4 C10 N34 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C10 3 C3 C12 O35 CONECT C11 3 C12 C17 N34 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 H13 H13A H13B CONECT C17 3 C11 C18 O27 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C20 3 C18 C23 H20 CONECT C21 3 C19 C25 H21 CONECT C23 3 C20 C25 C28 CONECT C25 3 C21 C23 N31 CONECT O27 1 C17 CONECT C28 3 C23 O29 O30 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT N31 3 C25 HN31 HN3A CONECT N34 3 C2 C3 C11 CONECT O35 2 C10 C36 CONECT C36 4 O35 H36 H36A H36B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO29 1 O29 CONECT HN31 1 N31 CONECT HN3A 1 N31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET SSF 40 HETNAM SSF 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]b HETNAM 2 SSF enzoic acid FORMUL SSF C18 H16 N2 O4 RESIDUE SSG 24 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 H1S CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H1S 1 S1 CONECT H2 1 C2 CONECT H2O 1 O2 CONECT H3 1 C3 CONECT H3O 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H4S 1 S4 END HET SSG 24 HETNAM SSG 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE FORMUL SSG C6 H12 O4 S2 RESIDUE SSH 24 CONECT O2 2 C1 H2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 OT H2C1 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H2 1 O2 CONECT H2C1 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HT 1 OT END HET SSH 24 HETSYN SSH D-2-KETO-3-DEOXYGLUCONATE HETNAM SSH 3-DEOXY-D-ARABINO-HEXONIC ACID FORMUL SSH C6 H12 O6 RESIDUE SSI 38 CONECT P 4 O1P O2P O3P C6' CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C1' CONECT C1' 4 C9 N4' H1' H1'A CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT C3' 4 O3' C4' H3' H3'A CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C1' C4' HN4' CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 P C5' H6' H6'A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' xxCONECT HO1P 1 O1P CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO3' 1 O3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HN7 1 N7 END HET SSI 38 HETSYN SSI S-SerMe-ImmH phosphonate HETNAM SSI [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d HETNAM 2 SSI ]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid FORMUL SSI C11 H17 N4 O5 P1 RESIDUE SSJ 68 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C30 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 2 C5 C31 CONECT C31 2 C30 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 N35 C37 C38 CONECT N35 3 C34 C36 O41 CONECT C36 4 C32 N35 C39 C40 CONECT C37 4 C34 H37 H37A H37B CONECT C38 4 C34 H38 H38A H38B CONECT C39 4 C36 H39 H39A H39B CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 4 C36 H40 H40A H40B CONECT O41 2 N35 HO41 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO41 1 O41 END HET SSJ 68 HETNAM SSJ 2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro- HETNAM 2 SSJ 1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen tripho HETNAM 3 SSJ sphate) FORMUL SSJ C19 H28 N3 O15 P3 RESIDUE SSL 69 CONECT OR 2 ND HOR CONECT ND 3 OR CE CC CONECT CE 4 ND CE1 CE2 CF CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT CF 4 CE CB HACF HBCF CONECT CB 4 CF OR2 OR1 CR1 CONECT OR2 2 CB CG CONECT CG 4 OR2 C2 HACG HBCG CONECT C2 4 CG N1 CA C1 CONECT N1 3 C2 CB1 HN1 CONECT CB1 3 N1 CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 NA1 CB3 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB1 CB3 NN1 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1 NN1 CONECT ON2 1 NN1 CONECT CA 4 C2 OR1 H1CA H2CA CONECT OR1 2 CB CA CONECT C1 4 C2 O2 H11 H12 CONECT O2 2 C1 PA CONECT PA 4 O2 O1A O2A O3A CONECT O1A 2 PA HO1 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO2 CONECT O2B 2 PB HO3 CONECT O3B 1 PB CONECT CR1 4 CB CC HACR HBCR CONECT CC 4 ND CR1 CC1 CC2 CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT HACF 1 CF CONECT HBCF 1 CF CONECT HACG 1 CG CONECT HBCG 1 CG CONECT HN1 1 N1 CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB3 1 CB3 CONECT H1CA 1 CA CONECT H2CA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT HACR 1 CR1 CONECT HBCR 1 CR1 CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 xxCONECT HO1 1 O1A xxCONECT HO2 1 O1B xxCONECT HO3 1 O2B END HET SSL 69 HETNAM SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL HETNAM 2 SSL )PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOX HETNAM 3 SSL A-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPH HETNAM 4 SSL ATE FORMUL SSL C19 H30 N6 O12 P2 RESIDUE SSM 30 CONECT C2 4 C H2 H2A H2B CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C3 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 3 CG OD1 CE CONECT OD1 1 SD CONECT CE 4 SD HE HEA HEB CONECT C3 3 CA O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SSM 30 HETNAM SSM (2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]but HETNAM 2 SSM anamide FORMUL SSM C8 H16 N2 O3 S1 RESIDUE SSN 13 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O4 H4 CONECT O4 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 END HET SSN 13 HETSYN SSN Succinic semialdehyde HETNAM SSN 4-oxobutanoic acid FORMUL SSN C4 H6 O3 RESIDUE SSO 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S4 H31 H32 CONECT S4 3 C3 C5 C7 CONECT C5 4 C1 S4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET SSO 38 HETSYN SSO SALACINOL HETNAM SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSO ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSO C9 H18 O9 S2 2- RESIDUE SSP 22 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 CB1 HA11 HA12 HA13 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 S1 CB1 HG11 HG12 CONECT CA2 4 CB2 HA21 HA22 HA23 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 S2 CB2 HG21 HG22 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 END HET SSP 22 HETNAM SSP DITHIOBIS-(PROPANE) FORMUL SSP C6 H14 S2 RESIDUE SSR 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 O16 CONECT N9 3 C3 C10 C35 CONECT C10 3 N9 C11 C46 CONECT C11 3 C4 C10 C17 CONECT C12 4 C5 H12 H12A H12B CONECT O16 2 C6 HO16 CONECT C17 3 C11 N18 O32 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 N18 C22 H23 H23A CONECT O32 1 C17 CONECT C35 3 N9 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C46 4 C10 C47 H46 H46A CONECT C47 3 C46 C50 C54 CONECT C50 3 C47 C51 C58 CONECT C51 3 C50 C52 F62 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C47 C53 H54 CONECT C58 4 C50 H58 H58A H58B CONECT F62 1 C51 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO16 1 O16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 END HET SSR 62 HETSYN SSR [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phen HETSYN 2 SSR yl-1H-indol-3-yl]-piperazin-1-yl-methanone HETNAM SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(pipera HETNAM 2 SSR zin-1-ylcarbonyl)-1H-indol-5-ol FORMUL SSR C28 H28 F1 N3 O2 RESIDUE SSS 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO2 CONECT O2A 2 PA HO1 CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT O6 1 C6 CONECT N3 3 C4 H3N1 H3N2 CONECT C6 3 O6 N6 C5 CONECT N6 3 C6 C61 H6 CONECT C61 4 N6 C62 C63 H61 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 H631 H632 CONECT C64 3 C63 O67 O68 CONECT O65 1 C62 CONECT O66 2 C62 H66 CONECT O67 1 C64 CONECT O68 2 C64 H68 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H6 1 N6 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H66 1 O66 CONECT H68 1 O68 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' xxCONECT HO1 1 O2A xxCONECT HO2 1 O1A END HET SSS 49 HETSYN SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1 HETSYN 2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID HETNAM SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1 HETNAM 2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID FORMUL SSS C13 H19 N4 O12 P1 RESIDUE SSU 34 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' S1P OP2 OP3 CONECT S1P 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT H2P 1 OP2 xxCONECT H3P 1 OP3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET SSU 34 HETSYN SSU SP-SULFUR-SUBSTITUTED URIDINE HETNAM SSU URIDINE-5'-PHOSPHOROTHIOATE FORMUL SSU C9 H13 N2 O8 P1 S1 RESIDUE SSV 34 CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAP 3 CAB OAC CAO CONECT OAC 1 CAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA HAD CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET SSV 34 HETNAM SSV (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2- HETNAM 2 SSV one FORMUL SSV C15 H18 O1 RESIDUE ST1 25 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 ON1 ON2 CONECT ON1 1 N5 CONECT ON2 1 N5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H6 1 C6 END HET ST1 25 HETNAM ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID FORMUL ST1 C9 H8 N2 O6 RESIDUE ST2 25 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 HN31 HN32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HO5 1 O5 CONECT H6 1 C6 END HET ST2 25 HETNAM ST2 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID FORMUL ST2 C9 H10 N2 O4 RESIDUE ST3 24 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 HN31 HN32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST3 24 HETNAM ST3 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID FORMUL ST3 C9 H10 N2 O3 RESIDUE ST4 31 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 4 N3 N1 N2 H3' CONECT N1 3 C3' HN11 HN12 CONECT N2 3 C3' HN21 HN22 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H3' 1 C3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST4 31 HETNAM ST4 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID FORMUL ST4 C10 H14 N4 O3 RESIDUE ST5 30 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' O3' HM31 HM32 CONECT O3' 2 CM3 HO3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HO3 1 O3' CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST5 30 HETNAM ST5 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID FORMUL ST5 C11 H12 N2 O5 RESIDUE ST6 32 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' N3' HM31 HM32 CONECT N3' 4 CM3 HN31 HN32 HN33 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST6 32 HETNAM ST6 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID FORMUL ST6 C11 H14 N3 O4 1+ RESIDUE ST7 93 CONECT C9 4 N6 H1 H2 H3 CONECT N6 3 C9 C8 H4 CONECT C8 3 N6 O3 N4 CONECT O3 1 C8 CONECT N4 3 C8 C7 H5 CONECT C7 3 N4 N5 N3 CONECT N5 2 C7 H6 CONECT N3 3 C7 C6 H7 CONECT C6 4 N3 C5 H8 H9 CONECT C5 4 C6 C4 H10 H11 CONECT C4 4 C5 C2 H12 H13 CONECT C2 4 C4 C1 N2 H14 CONECT C1 3 C2 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C12 C11 CONECT C12 4 N1 C13 H15 H16 CONECT C13 3 C12 C20 C24 CONECT C20 3 C13 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C13 C23 H21 CONECT C11 4 N1 C14 H22 H23 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H24 CONECT C16 3 C15 C17 H25 CONECT C17 3 C16 C18 H26 CONECT C18 3 C17 C19 H27 CONECT C19 3 C14 C18 H28 CONECT N2 3 C2 C3 H29 CONECT C3 3 N2 O1 C10 CONECT O1 1 C3 CONECT C10 4 C3 N7 H30 H31 CONECT N7 3 C10 N8 C26 CONECT N8 2 N7 N9 CONECT N9 2 N8 C25 CONECT C25 3 N9 C26 H32 CONECT C26 3 N7 C25 C27 CONECT C27 4 C26 O4 H33 H34 CONECT O4 2 C27 N11 CONECT N11 2 O4 C28 CONECT C28 3 N11 C29 H35 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C34 C31 CONECT C34 3 C30 C35 H36 CONECT C35 3 C34 C36 H37 CONECT C36 3 C35 C37 H38 CONECT C37 3 C36 C31 H39 CONECT C31 3 C30 C37 N10 CONECT N10 2 C31 C32 CONECT C32 3 N10 C33 H40 CONECT C33 3 C29 C32 H41 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 N6 CONECT H5 1 N4 CONECT H6 1 N5 CONECT H7 1 N3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C2 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 N2 CONECT H30 1 C10 CONECT H31 1 C10 CONECT H32 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C36 CONECT H39 1 C37 CONECT H40 1 C32 CONECT H41 1 C33 END HET ST7 93 HETNAM ST7 N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~ HETNAM 2 ST7 2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methy HETNAM 3 ST7 l)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide FORMUL ST7 C37 H41 N11 O4 RESIDUE ST8 49 CONECT C2 3 N3 N1 N2 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N25 3 C23 H251 H252 CONECT N3 2 C2 C4 CONECT C4 3 N3 O6 C5 CONECT O6 2 C10 C4 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 O8 CONECT N9 3 C6 H9N1 H9N2 CONECT C6 3 C5 N9 N1 CONECT N1 2 C2 C6 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT C23 3 C20 N25 O24 CONECT O8 1 N7 CONECT O24 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET ST8 49 HETNAM ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2- HETNAM 2 ST8 YL]AMINO}BENZAMIDE FORMUL ST8 C18 H22 N6 O3 RESIDUE ST9 137 CONECT C1 3 C2 O2 S1P CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8AA CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1B 1 C1B CONECT H2AA 1 C2A xxCONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P xxCONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P xxCONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8AA 1 C8A xxCONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET ST9 137 HETNAM ST9 STEAROYL-COENZYME A FORMUL ST9 C39 H70 N7 O17 P3 S1 RESIDUE STA 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET STA 29 HETNAM STA STATINE FORMUL STA C8 H17 N1 O3 RESIDUE STB 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N5' H4'1 H4'2 CONECT N5' 3 C4' C6' HN5 CONECT C6' 4 N5' S7' H6'1 H6'2 CONECT S7' 2 C6' HS7 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HN5 1 N5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HS7 1 S7' CONECT HN31 1 N3S CONECT HN32 1 N3S END HET STB 39 HETNAM STB 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE FORMUL STB C12 H19 N3 O3 S2 RESIDUE STC 27 CONECT N1 3 C2 S13 HN11 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 H31 CONECT C4 3 C2 C6 H41 CONECT C5 3 C3 C7 H51 CONECT C6 3 C4 C7 H61 CONECT C7 3 C5 C6 CL8 CONECT CL8 1 C7 CONECT S13 4 N1 C15 O16 O17 CONECT C15 3 S13 C18 C19 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C18 3 C15 S20 C21 CONECT C19 3 C15 C22 H191 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 H221 CONECT O23 2 C21 H231 CONECT O24 1 C21 CONECT HN11 1 N1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H231 1 O23 END HET STC 27 HETNAM STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACI HETNAM 2 STC D FORMUL STC C11 H8 Cl1 N1 O4 S2 RESIDUE STD 87 CONECT C1 3 C2 C3 C5 CONECT C2 3 C1 N1 O2 CONECT N1 3 C2 C4 C20 CONECT C3 3 C1 O1 C20 CONECT C4 4 N1 O4 C12 H4 CONECT O1 1 C3 CONECT O2 1 C2 CONECT C5 3 C1 C6 O3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C13 C14 H10 CONECT C11 4 C8 H111 H112 H113 CONECT O3 2 C5 HO3 CONECT O4 2 C4 C25 CONECT C12 4 C4 C15 H121 H122 CONECT C13 4 C10 C16 O5 H13 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 C12 C26 H151 H152 CONECT C16 4 C13 C17 C18 H16 CONECT O5 2 C13 C19 CONECT C17 4 C16 O8 C30 H17 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 O5 O8 C28 C29 CONECT C20 4 N1 C3 C21 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 3 C21 N2 O6 CONECT C23 4 C21 H231 H232 H233 CONECT N2 3 C22 C24 HN2 CONECT O6 1 C22 CONECT C24 4 N2 H241 H242 H243 CONECT C25 4 O4 C26 C27 H25 CONECT C26 4 C15 C25 O7 H26 CONECT O7 2 C26 HO7 CONECT C27 4 C25 H271 H272 H273 CONECT O8 2 C17 C19 CONECT C28 4 C19 C31 C32 O9 CONECT C29 4 C19 H291 H292 H293 CONECT C30 3 C17 C32 H30 CONECT C31 4 C28 O9 H311 H312 CONECT C32 3 C28 C30 H32 CONECT O9 2 C28 C31 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO3 1 O3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN2 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 END HET STD 87 HETSYN STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9-DIO HETSYN 2 STD XABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1-HYDROXY-4 HETSYN 3 STD -METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA-DIMETHYL-3,5-DIOX HETSYN 4 STD O-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-; POR HETSYN 5 STD TAMYCIN HETNAM STD STREPTOLYDIGIN FORMUL STD C32 H44 N2 O9 RESIDUE STE 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET STE 56 HETNAM STE STEARIC ACID FORMUL STE C18 H36 O2 RESIDUE STF 26 CONECT C8 4 S12 C9 C7 H7 CONECT S12 2 C8 C11 CONECT C11 3 S12 N10 S18 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 O17 CONECT O17 1 C9 CONECT S18 2 C11 H19 CONECT C7 4 C8 C1 H6 H5 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H4 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT C13 4 C4 F16 F15 F14 CONECT F16 1 C13 CONECT F15 1 C13 CONECT F14 1 C13 CONECT H7 1 C8 CONECT H19 1 S18 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H3 1 C5 CONECT H2 1 C3 CONECT H1 1 C2 END HET STF 26 HETNAM STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZ HETNAM 2 STF OL-4-ONE FORMUL STF C11 H8 F3 N1 O1 S2 RESIDUE STG 65 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C13 C16 O19 H17 CONECT C18 4 C13 H181 H182 H183 CONECT O19 2 C17 HO1 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 O27 H21 CONECT C22 4 C21 C23 O28 H22 CONECT C23 4 C22 C24 O29 H23 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O27 H25 CONECT C26 3 C25 O31 O32 CONECT O27 2 C21 C25 CONECT O28 2 C22 HO8 CONECT O29 2 C23 HO9 CONECT O30 2 C24 HO3 CONECT O31 1 C26 CONECT O32 2 C26 HO2 CONECT O33 2 C16 HO0 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO1 1 O19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO8 1 O28 CONECT HO9 1 O29 CONECT HO3 1 O30 CONECT HO2 1 O32 CONECT HO0 1 O33 END HET STG 65 HETNAM STG ESTRIOL 3-(B-D-GLUCURONIDE) FORMUL STG C24 H32 O9 RESIDUE STH 21 CONECT C8 4 O8 C1 S7 H8 CONECT O8 2 C8 HO8 CONECT C1 3 C8 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O2 N7 S7 H7 CONECT O2 2 C2 C7 CONECT N7 3 C7 HN71 HN72 CONECT S7 2 C8 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET STH 21 HETNAM STH 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL FORMUL STH C8 H9 N1 O2 S1 RESIDUE STI 68 CONECT C1 3 C6 C2 H11 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 N3 H41 CONECT N3 2 C4 C2 CONECT C2 3 C1 N3 H21 CONECT C7 3 C5 C12 N8 CONECT C12 3 C7 C11 H121 CONECT C11 3 C12 N10 H111 CONECT N10 2 C11 C9 CONECT C9 3 N10 N8 N13 CONECT N8 2 C7 C9 CONECT N13 3 C9 C14 H131 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 C20 CONECT C18 3 C19 C17 H181 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 C15 N21 CONECT C15 3 C14 C16 H151 CONECT N21 3 C16 C22 H211 CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 C46 CONECT C28 3 C27 C29 H281 CONECT C29 3 C23 C28 H291 CONECT C46 4 C27 N48 H461 H462 CONECT N48 3 C46 C53 C49 CONECT C53 4 N48 C52 H531 H532 CONECT C52 4 C53 N51 H521 H522 CONECT N51 3 C52 C54 C50 CONECT C54 4 N51 H541 H542 H543 CONECT C50 4 N51 C49 H501 H502 CONECT C49 4 N48 C50 H491 H492 CONECT O29 1 C22 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H41 1 C4 CONECT H21 1 C2 CONECT H121 1 C12 CONECT H111 1 C11 CONECT H131 1 N13 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H151 1 C15 CONECT H211 1 N21 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET STI 68 HETSYN STI STI-571;IMATINIB HETNAM STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRI HETNAM 2 STI DIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE FORMUL STI C29 H31 N7 O1 RESIDUE STJ 40 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 O5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT O5 2 C2 C6 CONECT C6 3 O5 C7 C14 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C12 N16 CONECT C12 3 C11 C14 H12 CONECT C14 3 C6 C12 H14 CONECT N16 3 C11 C18 HN16 CONECT C18 3 N16 N19 C24 CONECT N19 2 C18 C20 CONECT C20 3 N19 N22 H20 CONECT N22 2 C20 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C18 C23 H24 CONECT C26 3 C23 C27 C34 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 C36 CONECT C30 3 C29 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C26 C32 H34 CONECT C36 3 C29 O37 N38 CONECT O37 1 C36 CONECT N38 3 C36 HN38 HN3A CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN38 1 N38 CONECT HN3A 1 N38 END HET STJ 40 HETNAM STJ 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl) HETNAM 2 STJ benzamide FORMUL STJ C18 H13 F3 N4 O2 RESIDUE STL 29 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C1 HO3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET STL 29 HETNAM STL RESVERATROL FORMUL STL C14 H12 O3 RESIDUE STN 28 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CG 4 CD1 CB CD2 HG CONECT CN 4 CA N HCN1 HCN2 CONECT CA 4 CN CB C HA CONECT CB 4 CG CA HCB1 HCB2 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT CM 3 N OM HM CONECT ON 2 N HN CONECT N 3 CN CM ON CONECT OM 1 CM CONECT O 1 C CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG 1 CG CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HM 1 CM CONECT HN 1 ON CONECT HXT 1 OXT END HET STN 28 HETNAM STN 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID FORMUL STN C8 H15 N1 O4 RESIDUE STO 61 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 3 C18 C20 HN9 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN3 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN9 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN3 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET STO 61 HETNAM STO STAUROSPORINE FORMUL STO C28 H26 N4 O3 RESIDUE STP 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5' CONECT S1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET STP 46 HETNAM STP 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE) FORMUL STP C10 H16 N5 O11 P3 S1 RESIDUE STR 53 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET STR 53 HETNAM STR PROGESTERONE FORMUL STR C21 H30 O2 RESIDUE STS 35 CONECT S10 2 C2 H10 CONECT C2 4 S10 C1 H21 H22 CONECT C1 4 C2 C11 C3 H1 CONECT C11 3 C1 N13 N12 CONECT N13 2 C11 C15 CONECT C15 3 N13 C14 C17 CONECT C14 3 C15 N12 C16 CONECT N12 3 C11 C14 H12 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 N18 H19 CONECT N18 3 C19 C17 H18 CONECT C17 3 C15 N18 H17 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H10 1 S10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H12 1 N12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 N18 CONECT H17 1 C17 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET STS 35 HETNAM STS 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRI HETNAM 2 STS DIN-5-IUM FORMUL STS C15 H16 N3 S1 1+ RESIDUE STT 23 CONECT OAD 1 SBN CONECT SBN 4 OAD OAB OAC CAX CONECT OAB 2 SBN HOAB CONECT OAC 1 SBN CONECT CAX 4 SBN CAV HAX HAXA CONECT CAV 4 CAX NBM HAV HAVA CONECT NBM 3 CAV CBI CBJ CONECT CBI 3 NBM OAA CBK CONECT OAA 1 CBI CONECT CBJ 3 NBM SAE SBA CONECT SAE 1 CBJ CONECT SBA 3 CBJ CBK HSBA CONECT CBK 3 CBI SBA CAG CONECT CAG 4 CBK HAG HAGA HAGB CONECT HOAB 1 OAB CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HSBA 1 SBA END HET STT 23 HETNAM STT 2-(5-methyl-4-oxo-2-thioxo-2,4-dihydro-3H-1lambda~4~,3- HETNAM 2 STT thiazol-3-yl)ethanesulfonic acid FORMUL STT C6 H9 N1 O4 S3 RESIDUE STU 61 CONECT O4 2 C25 C21 CONECT C25 4 O4 C24 N3 H25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 N4 H23 CONECT C22 4 C23 C21 O6 H22 CONECT C21 4 O4 C22 C26 N2 CONECT C26 4 C21 H261 H262 H263 CONECT N2 3 C21 C18 C17 CONECT C18 3 N2 C19 C11 CONECT C19 3 C18 C6 N3 CONECT C6 3 C19 C7 C5 CONECT C7 3 C6 C10 C8 CONECT C10 3 C7 C11 C9 CONECT C11 3 C18 C10 C12 CONECT C12 3 C11 C17 C13 CONECT C17 3 N2 C12 C16 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C9 4 C10 N1 H91 H92 CONECT N1 3 C9 C8 HN1 CONECT C8 3 C7 N1 O5 CONECT O5 1 C8 CONECT C5 3 C6 C20 C4 CONECT C20 3 C5 C1 N3 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C25 C19 C20 CONECT O6 2 C22 C27 CONECT C27 4 O6 H271 H272 H273 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 H281 H282 H283 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN4 1 N4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET STU 61 HETNAM STU STAUROSPORINE FORMUL STU C28 H26 N4 O3 RESIDUE STX 29 CONECT N 3 CA CD HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O C5 CONECT O 1 C CONECT CD 4 N HD1 HD2 HD3 CONECT C5 3 C N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 C6 CONECT O1 2 C5 C2 CONECT C6 4 C2 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET STX 29 HETSYN STX 2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE HETNAM STX 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ET HETNAM 2 STX HANONE FORMUL STX C9 H15 N3 O2 RESIDUE STY 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ S CONECT C 3 CA O OXT CONECT O 1 C CONECT S 4 OH O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S HO4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET STY 28 HETNAM STY TYROSINE-O-SULPHONIC ACID FORMUL STY C9 H11 N1 O6 S1 RESIDUE STZ 33 CONECT O3 2 C3 H3 CONECT C3 4 O3 C4 C2 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HC CONECT C2 4 C3 C1 N2 H2 CONECT N2 3 C2 CAM HD CONECT CAM 3 N2 OAG NAN CONECT OAG 1 CAM CONECT NAN 3 CAM CAH NAO CONECT CAH 4 NAN HAH1 HAH2 HAH3 CONECT NAO 2 NAN OAP CONECT OAP 1 NAO CONECT H3 1 O3 CONECT HA 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HC 1 O1 CONECT HD 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH END HET STZ 33 HETNAM STZ STREPTOZOTOCIN FORMUL STZ C8 H15 N3 O7 RESIDUE SU0 43 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 C3 C5 N7 CONECT O4 1 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 O3 N7 C8 CONECT N7 3 C4 C7 HN7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 O4 C10 O12 CONECT O12 2 C11 C13 CONECT C13 3 O12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C9 C13 C17 CONECT O19 2 C15 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1A 1 N1 END HET SU0 43 HETNAM SU0 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylpheny HETNAM 2 SU0 l)acetamide FORMUL SU0 C18 H16 N2 O6 S1 RESIDUE SU1 38 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C2' H101 CONECT N1' 3 C2' C5' HN1' CONECT C2' 3 C10 N1' C3' CONECT C3' 3 C2' C4' C12 CONECT C4' 3 C3' C5' C11 CONECT C5' 3 N1' C4' H5'1 CONECT C11 4 C4' H111 H112 H113 CONECT C12 4 C3' C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O3 O4 CONECT O3 1 C14 CONECT O4 2 C14 HO4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT HN1' 1 N1' CONECT H5'1 1 C5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO4 1 O4 END HET SU1 38 HETSYN SU1 SU5402 HETNAM SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2 HETNAM 2 SU1 -INDOLINONE FORMUL SU1 C17 H16 N2 O3 RESIDUE SU2 46 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C9 C10 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 4 C3 C1' H101 H102 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C11 C2B C6B CONECT C11 3 N1' O3 H11 CONECT O3 1 C11 CONECT C2B 4 N1' C3B H2'1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C4' C3B C5B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 N1' C5B H6'1 H6'2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6'1 1 C6B CONECT H6'2 1 C6B END HET SU2 46 HETSYN SU2 SU4984 HETNAM SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINON HETNAM 2 SU2 E FORMUL SU2 C20 H21 N3 O2 RESIDUE SU3 108 CONECT C 3 O CA NAV CONECT N 3 CA CAF CD1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 OD2 HG CONECT CAF 3 N OAG CAH CONECT OAG 1 CAF CONECT CAH 4 CAF NAI CAL HAH CONECT NAI 3 CAH CAJ HNAI CONECT CAJ 3 NAI OAK OAM CONECT OAK 2 CAJ CBW CONECT CAL 4 CAH CAT CBZ CCA CONECT OAM 1 CAJ CONECT CAO 3 OAP NAQ OD2 CONECT OAP 1 CAO CONECT NAQ 3 CAO CBB CBE CONECT CAR 4 CAS CAZ HAR HARA CONECT CAS 4 CAR HAS HASA HASB CONECT CAT 4 CAL HAT HATA HATB CONECT NAV 3 C CAX HNAV CONECT CAX 4 NAV CAY CAZ CBA CONECT CAY 3 CAX NBK OBL CONECT CAZ 4 CAR CAX CBA HAZ CONECT CBA 4 CAX CAZ HBAA HBAB CONECT CBB 4 NAQ CBC HBB H20 CONECT CBC 3 CBB CBD CBF CONECT CBD 3 CBC CBE CBI CONECT CBE 4 NAQ CBD HBE H22 CONECT CBF 3 CBC CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBD CBH CBJ CONECT CBJ 4 CBI CBS HBJ HBJA CONECT NBK 3 CAY SBM HNBK CONECT OBL 1 CAY CONECT SBM 4 NBK CBN OBO OBP CONECT CBN 4 SBM CBQ CBR HBN CONECT OBO 1 SBM CONECT OBP 1 SBM CONECT CBQ 4 CBN CBR HBQ HBQA CONECT CBR 4 CBN CBQ HBR HBRA CONECT CBS 4 CBJ CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW CBX CBY CONECT CBW 4 OAK CBV HBW HBWA CONECT CBX 4 CBV HBX HBXA HBXB CONECT CBY 4 CBV HBY HBYA HBYB CONECT CBZ 4 CAL HBZ HBZA HBZB CONECT CCA 4 CAL HCA HCAA HCAB CONECT CD1 4 N CG HD1 HD1A CONECT OD2 2 CG CAO CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HAH 1 CAH CONECT HNAI 1 NAI CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HNAV 1 NAV CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT H20 1 CBB CONECT HBE 1 CBE CONECT H22 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HNBK 1 NBK CONECT HBN 1 CBN CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBXB 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBYB 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBZB 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA CONECT HD1 1 CD1 CONECT HD1A 1 CD1 END HET SU3 108 HETSYN SU3 vaniprevir, MK-7009 HETNAM SU3 (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsul HETNAM 2 SU3 fonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9 HETNAM 3 SU3 ,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro HETNAM 4 SU3 -1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazac HETNAM 5 SU3 yclohenicosine-7(3H)-carboxamide FORMUL SU3 C38 H55 N5 O9 S1 RESIDUE SU4 45 CONECT O3 1 S CONECT S 4 O3 O2 C7 N CONECT O2 1 S CONECT C7 3 S C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 O4 C9 CONECT O4 2 C10 H4 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT N 3 S C4 C3 CONECT C4 4 N C6 C5 HA CONECT C6 4 C4 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT C3 4 N C2 H31C H32C CONECT C2 4 C3 C1 O1 C13 CONECT C1 4 C2 H11C H12C H13C CONECT O1 2 C2 H1 CONECT C13 3 C2 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H4 1 O4 CONECT H9 1 C9 CONECT HA 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H1 1 O1 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET SU4 45 HETSYN SU4 HYDROXYBENZENESULFONAMIDE HETNAM SU4 N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-pr HETNAM 2 SU4 opyl]benzenesulfonamide FORMUL SU4 C18 H21 N1 O4 S1 RESIDUE SU6 41 CONECT C1 3 O1 C2 O2 CONECT N1 3 C5 C9 H1 CONECT O1 2 C1 H2 CONECT C2 4 C1 C3 H3 H19 CONECT N2 3 C12 C14 H4 CONECT O2 1 C1 CONECT C3 4 C2 C4 H5 H20 CONECT O3 1 C12 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 H6 H7 H8 CONECT C7 3 C4 C8 C9 CONECT C8 4 C7 H9 H10 H11 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 C13 CONECT C12 3 N2 O3 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 N2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 N1 CONECT H2 1 O1 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C3 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C2 CONECT H20 1 C3 END HET SU6 41 HETSYN SU6 SU6668 HETNAM SU6 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-yl HETNAM 2 SU6 idene)methyl]-1H-pyrrol-3-yl}propanoic acid FORMUL SU6 C18 H18 N2 O3 RESIDUE SU9 29 CONECT N5' 3 C4' C1' H5' CONECT C4' 3 N5' N3' H4' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' C1' H2' CONECT C1' 3 N5' C2' C6' CONECT C6' 3 C1' C9 H6' CONECT C9 3 C6' C8 C4 CONECT C8 3 C9 O10 N7 CONECT O10 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O11 C3 CONECT O11 2 C2 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C5 C3 CONECT H5' 1 N5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 END HET SU9 29 HETSYN SU9 SU9516 HETNAM SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2 HETNAM 2 SU9 (3H)-ONE FORMUL SU9 C13 H11 N3 O2 RESIDUE SUA 35 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 HN21 CONECT C7 3 N2 S2 O3 CONECT S2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 S3 H121 CONECT S3 2 C12 C13 CONECT C13 3 C10 S3 H131 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 END HET SUA 35 HETSYN SUA Carbonic Anhydrase II inhibitor 16923 HETNAM SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3- HETNAM 2 SUA YL-ETHYL) ESTER FORMUL SUA C13 H14 N2 O3 S3 RESIDUE SUB 60 CONECT C1 3 N1 O3 C16 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C4 C11 H2 CONECT C3 4 O1 C12 H31 H32 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O1 2 C3 C11 CONECT O2 1 C11 CONECT C11 3 C2 O1 O2 CONECT C12 4 C3 H121 H122 H123 CONECT C13 4 C14 N2 H131 H132 CONECT O3 1 C1 CONECT C14 4 C13 S1 H141 H142 CONECT S1 2 C14 C15 CONECT C15 4 S1 C16 H151 H152 CONECT C16 4 C1 C15 N2 H16 CONECT N2 3 C13 C16 S2 CONECT S2 4 N2 C17 O4 O5 CONECT C17 3 S2 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C23 4 C20 H231 H232 H233 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET SUB 60 HETSYN SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC HETSYN 2 SUB ID-L-PHENYLALANINE ETHYL ESTER HETNAM SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA HETNAM 2 SUB RBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER FORMUL SUB C23 H28 N2 O5 S2 RESIDUE SUC 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET SUC 45 HETNAM SUC SUCROSE FORMUL SUC C12 H22 O11 RESIDUE SUD 63 CONECT C1 4 O2B C27 H11 H12 CONECT N1 3 C3 C6 C1' CONECT C3 3 N1 N3 O8 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O8 1 C3 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 C1 PB CONECT O3B 2 PB H3B CONECT C27 4 C1 C28 O33 H27 CONECT C28 4 C27 C29 O31 C32 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 H30 CONECT O31 2 C28 P34 CONECT C32 4 C28 H321 H322 H323 CONECT O33 2 C27 H33 CONECT P34 4 O31 O35 O36 O37 CONECT O35 1 P34 CONECT O36 2 P34 H36 CONECT O37 2 P34 H37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2A 1 O2A xxCONECT H3B 1 O3B CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 O30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 xxCONECT H36 1 O36 xxCONECT H37 1 O37 END HET SUD 63 HETNAM SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE FORMUL SUD C14 H26 N3 O17 P3 RESIDUE SUE 104 CONECT C 3 O CA NBZ CONECT N 3 CA CAB HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAR CG1 CG2 CONECT CAB 3 N OBR OBT CONECT NAC 2 CBE CBG CONECT CAD 3 CAT CAY HAD CONECT CAE 3 CBG CBJ HAE CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CAF CAH CAU HAG CONECT CAH 4 CAF CAG OBT HAH CONECT CAK 4 CAL CBL HAK HAKA CONECT CAL 4 CAK CBL HAL HALA CONECT OAM 1 SAN CONECT SAN 4 OAM NAV OBK CBL CONECT CAO 4 CAW CBN CBO NBP CONECT OAP 1 CAQ CONECT CAQ 3 OAP NBP CBY CONECT CAR 4 CB HAR HARA HARB CONECT CAS 3 CAW CBQ HAS CONECT CAT 3 CAD CBG NBH CONECT CAU 4 CAG CBC HAU HAUA CONECT NAV 3 SAN CBO HNAV CONECT CAW 4 CAO CAS CBN HAW CONECT CAX 4 CBC CBD HAX HAXA CONECT CAY 3 CAD CBJ HAY CONECT OAZ 2 CBE CCB CONECT CBA 4 OBB HBA HBAA HBAB CONECT OBB 2 CBA CBJ CONECT CBC 4 CAU CAX HBC HBCA CONECT CBD 4 CAX CBI HBD HBDA CONECT CBE 3 NAC OAZ CBF CONECT CBF 3 CBE NBH CBI CONECT CBG 3 NAC CAE CAT CONECT NBH 2 CAT CBF CONECT CBI 4 CBD CBF HBI HBIA CONECT CBJ 3 CAE CAY OBB CONECT OBK 1 SAN CONECT CBL 4 CAK CAL SAN HBL CONECT OBM 1 CBO CONECT CBN 4 CAO CAW HBN HBNA CONECT CBO 3 CAO NAV OBM CONECT NBP 3 CAO CAQ HNBP CONECT CBQ 3 CAS HBQ HBQA CONECT OBR 1 CAB CONECT OBT 2 CAB CAH CONECT CBX 4 CBY CCB HBX HBXA CONECT CBY 4 CAQ CBX NBZ HBY CONECT NBZ 3 C CBY CCA CONECT CCA 4 NBZ CCB HCA HCAA CONECT CCB 4 OAZ CBX CCA HCB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAV 1 NAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBL 1 CBL CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HNBP 1 NBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET SUE 104 HETSYN SUE MK-5172 HETNAM SUE (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclop HETNAM 2 SUE ropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-metho HETNAM 3 SUE xy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetra HETNAM 4 SUE decahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dio HETNAM 5 SUE xadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamid HETNAM 6 SUE e FORMUL SUE C38 H50 N6 O9 S1 RESIDUE SUF 28 CONECT P1 4 O4 O5 C1 O6 CONECT P2 4 O1 O3 C1 O7 CONECT S 4 C2 C3 C4 HS CONECT O1 2 P2 HO1 CONECT O2 2 C1 HO2 CONECT O3 2 P2 HO3 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT C1 4 P1 P2 O2 C2 CONECT O6 1 P1 CONECT C2 4 S C1 H21 H22 CONECT O7 1 P2 CONECT C3 4 S H31 H32 H33 CONECT C4 4 S H41 H42 H43 CONECT HS 1 S xxCONECT HO1 1 O1 CONECT HO2 1 O2 xxCONECT HO3 1 O3 xxCONECT HO4 1 O4 xxCONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET SUF 28 HETNAM SUF [2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DI HETNAM 2 SUF YL]BIS(PHOSPHONIC ACID) FORMUL SUF C4 H14 O7 P2 S1 RESIDUE SUG 37 CONECT O2 2 C HO2 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2A CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 O2 CA O CONECT O 1 C CONECT CW 4 CX CV HW1 HW2 CONECT CX 4 CW CY HX1 HX2 CONECT CY 3 CX OD1 OD2 CONECT OD1 1 CY CONECT OD2 2 CY HD2 CONECT CV 3 N CW OXT CONECT OXT 1 CV CONECT HO2 1 O2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2A 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HW1 1 CW CONECT HW2 1 CW CONECT HX1 1 CX CONECT HX2 1 CX CONECT HD2 1 OD2 END HET SUG 37 HETSYN SUG N~2~-SUCCINYLARGININE HETNAM SUG N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE FORMUL SUG C10 H18 N4 O5 RESIDUE SUI 20 CONECT N 3 C1A HN H CONECT C1A 4 N CB C1 H1A CONECT CB 4 C1A CG HB1 HB2 CONECT CG 3 CB OD N2 CONECT OD 1 CG CONECT C1 3 C1A O1 N2 CONECT O1 1 C1 CONECT N2 3 CG C1 C2A CONECT C2A 4 N2 C H2A H2B CONECT C 3 C2A O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT H 1 N CONECT H1A 1 C1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT HXT 1 OXT END HET SUI 20 HETNAM SUI (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID FORMUL SUI C6 H8 N2 O4 RESIDUE SUJ 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG OD N2 H0 CONECT OD 2 CD HD CONECT N2 3 C1 CD C2 CONECT C2 4 N2 C3 C H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT O3 2 C3 HB CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT H0 1 CD CONECT HD 1 OD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT HB 1 O3 CONECT HXT 1 OXT END HET SUJ 32 HETNAM SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]- HETNAM 2 SUJ 3-HYDROXYBUTANOIC ACID FORMUL SUJ C9 H16 N2 O5 RESIDUE SUL 5 CONECT S 4 O1 O2 O3 O4 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S END HET SUL 5 HETNAM SUL SULFATE ANION FORMUL SUL O4 S1 2- RESIDUE SUM 69 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C11 4 C12 O11 H111 H112 CONECT C12 4 O1 C11 C13 O15 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 O15 CM H15 CONECT O11 2 C11 HO11 CONECT O13 2 C13 HO13 CONECT O14 2 C14 HO14 CONECT O15 2 C12 C15 CONECT C21 4 C22 O21 CM H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT O21 2 C21 HO21 CONECT CM 4 C15 C21 HCM1 HCM2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO21 1 O21 CONECT HCM1 1 CM CONECT HCM2 1 CM END HET SUM 69 HETNAM SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TE HETNAM 2 SUM TRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYR HETNAM 3 SUM AN-3,4,5-TRIOL FORMUL SUM C20 H38 O11 RESIDUE SUN 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 P1 CONECT P1 4 OG O1 N1 O2 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 H2C1 H2C2 H2C3 CONECT C1 4 N1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET SUN 32 HETSYN SUN TABUN CONJUGATED SERINE HETNAM SUN O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE FORMUL SUN C7 H17 N2 O5 P1 RESIDUE SUO 32 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1A HD2 CONECT NE 3 CD HNE1 HNE2 CONECT C 3 CA O O2 CONECT O 2 C HO CONECT OXT 1 CV CONECT O2 1 C CONECT CW 4 CX CV HW1 HW2 CONECT CX 4 CW CY HX1 HX2 CONECT CY 3 CX OD1 OD2 CONECT OD1 2 CY HD1 CONECT OD2 1 CY CONECT CV 3 N OXT CW CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT HO 1 O CONECT HW1 1 CW CONECT HW2 1 CW CONECT HX1 1 CX CONECT HX2 1 CX CONECT HD1 1 OD1 END HET SUO 32 HETSYN SUO N~2~-SUCCINYLORNITHINE HETNAM SUO N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE FORMUL SUO C9 H16 N2 O5 RESIDUE SUP 50 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H4 CONECT C3 4 C2 C4 O3 H6 CONECT C4 4 C3 C5 O4 H7 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' H1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H3 CONECT O4' 2 C4' H2 CONECT O6' 2 C6' P CONECT P 4 O6' O10 O11 O12 CONECT O10 1 P CONECT O11 2 P H11 CONECT O12 2 P H12 CONECT H1 1 C1 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 O1' CONECT H3 1 O3' CONECT H2 1 O4' xxCONECT H11 1 O11 xxCONECT H12 1 O12 END HET SUP 50 HETNAM SUP SUCROSE-6-PHOSHPATE FORMUL SUP C12 H23 O14 P1 RESIDUE SUR 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C2' 4 C3' C1' O2' H2' CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 S2 N3 CONECT C5 3 C6 C4 HC5 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT O2' 2 C2' HO2 CONECT O3' 2 C3' HO3 xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HN3 1 N3 CONECT HO2 1 O2' CONECT HO3 1 O3' END HET SUR 34 HETNAM SUR 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE FORMUL SUR C9 H13 N2 O8 P1 S1 RESIDUE SUS 37 CONECT N 3 S1 C2 HN CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT S1 4 N O1S O2S O3S CONECT C2 4 N C1 C3 H2 CONECT S2 4 O6 O4S O5S O6S CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O7S O8S O9S CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 S2 C6 CONECT O1S 1 S1 CONECT O2S 2 S1 HO2S CONECT O3S 1 S1 CONECT O4S 1 S2 CONECT O5S 1 S2 CONECT O6S 2 S2 HO6S CONECT O7S 1 S3 CONECT O8S 1 S3 CONECT O9S 2 S3 HO9S CONECT HN 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2S 1 O2S CONECT HO6S 1 O6S CONECT HO9S 1 O9S END HET SUS 37 HETNAM SUS 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyra HETNAM 2 SUS nose FORMUL SUS C6 H13 N1 O14 S3 RESIDUE SUW 62 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CX2 CO2 CONECT CO2 4 OX2 HO21 HO22 HO23 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C26 CONECT O12 1 C12 CONECT C25 3 C26 C2A H25 CONECT C26 3 C12 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C2B H28 CONECT C2B 3 C28 C21 C2A CONECT C21 3 C2B C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C2A H24 CONECT C2A 3 C25 C2B C24 CONECT H1B 1 O1B CONECT HO21 1 CO2 CONECT HO22 1 CO2 CONECT HO23 1 CO2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SUW 62 HETNAM SUW ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC FORMUL SUW C23 H28 N2 O9 RESIDUE SUY 44 CONECT CL1 1 C9 CONECT C9 3 CL1 C8 C5 CONECT C8 3 C9 C10 N7 CONECT C10 4 C8 C11 H1 H2 CONECT C11 4 C10 H3 H4 H5 CONECT N7 3 C8 C6 H6 CONECT C6 3 N7 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C9 C6 C4 CONECT C4 3 C5 N13 N3 CONECT N13 3 C4 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 C18 C15 H9 CONECT C18 4 C16 N19 C15 H10 CONECT N19 3 C18 H11 H12 CONECT C15 4 C16 C18 C14 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 S20 CONECT S20 2 C2 C21 CONECT C21 3 S20 C26 C22 CONECT C26 3 C21 N25 H17 CONECT N25 2 C26 C24 CONECT C24 3 N25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C26 CONECT H18 1 C24 CONECT H19 1 C22 END HET SUY 44 HETNAM SUY (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfany HETNAM 2 SUY l)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0] HETNAM 3 SUY hexan-6-amine FORMUL SUY C17 H18 Cl1 N7 S1 RESIDUE SUZ 42 CONECT C20 3 C19 C2 H20 CONECT C19 3 C20 C5 H19 CONECT C5 3 C19 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C18 C8 CONECT C18 3 C7 C17 C13 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 F C14 CONECT F 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C10 CONECT C10 3 C13 C11 C8 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O3 O2 CONECT O3 1 C12 CONECT O2 2 C12 HO2 CONECT C8 3 C7 C10 C9 CONECT C9 4 C8 H9 H9A H9B CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C20 C3 S CONECT S 3 C2 O1 C1 CONECT O1 1 S CONECT C1 4 S H1 H1A H1B CONECT H20 1 C20 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 END HET SUZ 42 HETSYN SUZ SULINDAC HETNAM SUZ [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzyliden HETNAM 2 SUZ e}-1H-inden-3-yl]acetic acid FORMUL SUZ C20 H17 F1 O3 S1 RESIDUE SV1 38 CONECT O1 1 C8 CONECT C8 3 O1 C7 O2 CONECT C7 4 C8 C6 H72 H71 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N C2 CONECT N 3 C3 HN1 HN2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O H CONECT O 1 C CONECT O2 2 C8 C9 CONECT C9 4 O2 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H 1 C CONECT H72 1 C7 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET SV1 38 HETNAM SV1 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate FORMUL SV1 C17 H17 N1 O3 RESIDUE SV2 46 CONECT OAE 2 PAZ H1 CONECT PAZ 4 OAE OAF OAC CAL CONECT OAF 2 PAZ H2 CONECT OAC 1 PAZ CONECT CAL 4 PAZ OAR H3 H4 CONECT OAR 2 CAL CAJ CONECT CAJ 4 OAR CAX H5 H6 CONECT CAX 4 CAJ CAK CAN H7 CONECT CAK 4 CAX OAS H8 H9 CONECT OAS 2 CAK CAM CONECT CAM 4 OAS PBA H10 H11 CONECT PBA 4 CAM OAG OAH OAD CONECT OAG 2 PBA H12 CONECT OAH 2 PBA H13 CONECT OAD 1 PBA CONECT CAN 4 CAX N9 H14 H15 CONECT N9 3 CAN C8 C4 CONECT C8 3 N9 N7 H16 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 H17 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H18 H19 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H1 1 OAE CONECT H2 1 OAF CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAX CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAM CONECT H11 1 CAM xxCONECT H12 1 OAG xxCONECT H13 1 OAH CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 C8 CONECT H17 1 N3 CONECT H18 1 N2 CONECT H19 1 N2 END HET SV2 46 HETNAM SV2 [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethy HETNAM 2 SV2 lene)]bis(phosphonic acid) FORMUL SV2 C11 H19 N5 O9 P2 RESIDUE SV6 104 CONECT CBN 3 CBB CBQ NAF CONECT CBO 3 CBP NAF HBO CONECT CBP 3 CBO NAG HBP CONECT CBB 3 CBN OBW NAD CONECT CBQ 3 CBN NAG HBQ CONECT OBW 1 CBB CONECT NAF 2 CBN CBO CONECT NAG 2 CBP CBQ CONECT NAD 3 CBB CAY HNAD CONECT CAY 4 NAD CAX CBH HAY CONECT CAX 3 CAY OBU NAC CONECT OBU 1 CAX CONECT CBH 4 CAY CBI CBM HBH CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBH CBL HBM HBMA CONECT NAC 3 CAX CAW HNAC CONECT CAW 4 NAC CAZ CAV HAW CONECT CAZ 4 CAW CBC CBD CBA CONECT CBC 4 CAZ HBC HBCA HBCB CONECT CBD 4 CAZ HBD HBDA HBDB CONECT CBA 4 CAZ HBA HBAA HBAB CONECT CAV 3 CAW OBT N CONECT OBT 1 CAV CONECT C 3 O CA NAE CONECT N 3 CAV CA CD1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CBE HB CONECT CG 4 CB CD1 CD2 HG CONECT CBE 4 CB CBF HBE HBEA CONECT CBF 4 CBE CD2 HBF HBFA CONECT CD1 4 N CG HD1 HD1A CONECT CD2 4 CG CBF HD2 HD2A CONECT NAA 3 CAM CAN HNAA CONECT NAE 3 C CAH HNAE CONECT CAH 4 NAE CAI CAJ HAH CONECT CAI 4 CAH CAM OBR HAI CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 3 NAA CAI OBS CONECT CAN 4 NAA CAO CAP HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAN CAO HAP HAPA CONECT OBR 2 CAI HOBR CONECT OBS 1 CAM CONECT HBQ 1 CBQ CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HNAD 1 NAD CONECT HAY 1 CAY CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HNAC 1 NAC CONECT HAW 1 CAW CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HNAA 1 NAA CONECT HNAE 1 NAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HOBR 1 OBR END HET SV6 104 HETSYN SV6 TELAPREVIR, bound form HETNAM SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin- HETNAM 2 SV6 2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]- HETNAM 3 SV6 N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3- HETNAM 4 SV6 yl]octahydrocyclopenta[c]pyrrole-1-carboxamide FORMUL SV6 C36 H55 N7 O6 RESIDUE SVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB V CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V CONECT O4 2 V HO4 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO4 1 O4 CONECT HXT 1 OXT END HET SVA 19 HETNAM SVA SERINE VANADATE FORMUL SVA C3 H7 N1 O7 V1 3- RESIDUE SVE 88 CONECT C1 4 C2 C3 H10 H11 CONECT C2 4 C1 C13 H20 H21 CONECT C3 3 C1 C4 C7 CONECT C4 3 C3 N5 C12 CONECT N5 3 C4 N6 C11 CONECT N6 2 N5 C7 CONECT C7 3 C3 N6 C8 CONECT C8 3 C7 N9 O10 CONECT N9 3 C8 C40 H9 CONECT O10 1 C8 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C4 C13 N17 CONECT C13 3 C2 C12 C14 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N18 CONECT N17 2 C12 C16 CONECT N18 3 C16 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 O25 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C20 C36 CONECT C26 3 C22 N27 O28 CONECT N27 3 C26 C29 H27 CONECT O28 1 C26 CONECT C29 4 N27 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C35 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 N32 H351 H352 H353 CONECT C36 4 O25 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT C40 3 N9 C41 C45 CONECT C41 3 C40 C42 C48 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 C46 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C41 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H18 1 N18 CONECT H24 1 C24 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H42 1 C42 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET SVE 88 HETNAM SVE N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDI HETNAM 2 SVE N-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5 HETNAM 3 SVE -DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE FORMUL SVE C35 H39 F3 N8 O3 RESIDUE SVR 126 CONECT O35 1 S31 CONECT S31 4 O35 O36 O34 C22 CONECT O36 1 S31 CONECT O34 2 S31 H34 CONECT C22 3 S31 C18 C16 CONECT C18 3 C22 C11 H18 CONECT C11 3 C18 S17 C6 CONECT S17 4 C11 O23 O24 O25 CONECT O23 1 S17 CONECT O24 1 S17 CONECT O25 2 S17 H25 CONECT C16 3 C22 C10 H16 CONECT C10 3 C16 C15 C6 CONECT C15 3 C10 S21 C12 CONECT S21 4 C15 O28 O29 O30 CONECT O28 1 S21 CONECT O29 1 S21 CONECT O30 2 S21 H30 CONECT C12 3 C15 C7 H12 CONECT C7 3 C12 C3 H7 CONECT C6 3 C11 C10 C3 CONECT C3 3 C7 C6 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 3 N1 O4 C5 CONECT O4 1 C2 CONECT C5 3 C2 C8 C9 CONECT C8 3 C5 C13 H8 CONECT C9 3 C5 C14 H9 CONECT C14 3 C9 C20 H14 CONECT C20 3 C14 C27 C13 CONECT C27 4 C20 H271 H272 H273 CONECT C13 3 C8 C20 N19 CONECT N19 3 C13 C26 H19 CONECT C26 3 N19 O32 C33 CONECT O32 1 C26 CONECT C33 3 C26 C37 C38 CONECT C37 3 C33 C39 H37 CONECT C38 3 C33 C40 H38 CONECT C40 3 C38 C42 H40 CONECT C42 3 C40 C39 H42 CONECT C39 3 C37 C42 N41 CONECT N41 3 C39 C43 H41 CONECT C43 3 N41 O45 N44 CONECT O45 1 C43 CONECT N44 3 C43 C46 H44 CONECT C46 3 N44 C47 C48 CONECT C47 3 C46 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C50 3 C48 C52 H50 CONECT C52 3 C50 C49 H52 CONECT C49 3 C47 C52 C51 CONECT C51 3 C49 O54 N53 CONECT O54 1 C51 CONECT N53 3 C51 C55 H53 CONECT C55 3 N53 C56 C57 CONECT C56 3 C55 C58 H56 CONECT C57 3 C55 C59 C60 CONECT C59 4 C57 H591 H592 H593 CONECT C60 3 C57 C62 H60 CONECT C62 3 C60 C58 H62 CONECT C58 3 C56 C62 C61 CONECT C61 3 C58 O64 N63 CONECT O64 1 C61 CONECT N63 3 C61 C65 H63 CONECT C65 3 N63 C67 C66 CONECT C67 3 C65 C70 H67 CONECT C70 3 C67 C71 H70 CONECT C71 3 C70 S75 C68 CONECT S75 4 C71 O80 O81 O82 CONECT O80 1 S75 CONECT O81 1 S75 CONECT O82 2 S75 H82 CONECT C66 3 C65 C68 C69 CONECT C68 3 C71 C66 C72 CONECT C72 3 C68 C76 H72 CONECT C69 3 C66 S73 C74 CONECT S73 4 C69 O77 O78 O79 CONECT O77 1 S73 CONECT O78 1 S73 CONECT O79 2 S73 H79 CONECT C74 3 C69 C76 H74 CONECT C76 3 C72 C74 S83 CONECT S83 4 C76 O85 O86 O84 CONECT O85 2 S83 H85 CONECT O86 1 S83 CONECT O84 1 S83 CONECT H34 1 O34 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H16 1 C16 CONECT H30 1 O30 CONECT H12 1 C12 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H19 1 N19 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H41 1 N41 CONECT H44 1 N44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 N53 CONECT H56 1 C56 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H63 1 N63 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H82 1 O82 CONECT H72 1 C72 CONECT H79 1 O79 CONECT H74 1 C74 CONECT H85 1 O85 END HET SVR 126 HETSYN SVR SURAMIN HETNAM SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-ME HETNAM 2 SVR THYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENE HETNAM 3 SVR TRISULFONIC ACID FORMUL SVR C51 H40 N6 O23 S6 RESIDUE SVS 53 CONECT S 4 O1P C22 O2P N5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C14 3 O14 C15 C19 CONECT O14 2 C14 HO14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C21 CONECT O1P 1 S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 4 C19 C22 H21 H211 CONECT C22 4 S C21 H22 H221 CONECT O2P 1 S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' CONECT H211 1 C21 CONECT H221 1 C22 END HET SVS 53 HETNAM SVS 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino) HETNAM 2 SVS adenosine FORMUL SVS C18 H22 N6 O6 S1 RESIDUE SVV 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HA2 CONECT OG 2 CB P1 CONECT O3 2 P1 H3 CONECT P1 4 OG O3 O2 N4 CONECT O2 1 P1 CONECT N4 3 P1 H4N1 H4N2 CONECT OXT 2 C HA CONECT HBC1 1 CB CONECT HA2 1 CB CONECT H3 1 O3 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT HA 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HC 1 CA END HET SVV 20 HETNAM SVV O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL SVV C3 H9 N2 O5 P1 RESIDUE SVW 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O3 1 P1 CONECT P1 4 OG O3 O4 N2 CONECT O4 2 P1 H4 CONECT N2 3 P1 H2N1 H2N2 CONECT OXT 2 C HXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H4 1 O4 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HC 1 CA END HET SVW 20 HETNAM SVW O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL SVW C3 H9 N2 O5 P1 RESIDUE SVX 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA OG HBC1 HBC2 CONECT O 1 C CONECT OG 2 CB P1 CONECT P1 4 OG C4 O6 O5 CONECT C4 4 P1 H4C1 H4C2 H4C3 CONECT OXT 2 C HOT CONECT C2 4 O5 C1 H2C1 H2C2 CONECT O6 1 P1 CONECT O5 2 P1 C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET SVX 27 HETNAM SVX O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE FORMUL SVX C6 H14 N1 O5 P1 RESIDUE SVY 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT C1' 4 C2' C3' O2P H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT P 4 OG O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET SVY 37 HETNAM SVY O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE FORMUL SVY C9 H20 N1 O6 P1 RESIDUE SVZ 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O4 1 P1 CONECT P1 4 OG O4 O2 N3 CONECT O2 2 P1 H2 CONECT N3 3 P1 C5 H3 CONECT C5 4 N3 C7 C6 H5 CONECT C7 4 C5 H7C1 H7C2 H7C3 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H2 1 O2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET SVZ 29 HETNAM SVZ O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-D-SERINE FORMUL SVZ C6 H15 N2 O5 P1 RESIDUE SW1 20 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT S1 2 C3 C4 CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 C4 CONECT S2 2 C5 C8 CONECT C3 3 S1 C2 H3 CONECT C4 3 S1 N2 C5 CONECT C5 3 S2 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S2 C7 H8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET SW1 20 HETNAM SW1 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine FORMUL SW1 C8 H8 N2 S2 RESIDUE SW2 25 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C11 CONECT N2 3 C6 C7 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C11 CONECT C7 3 N2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 C2 C6 H11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET SW2 25 HETNAM SW2 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine FORMUL SW2 C11 H12 N2 RESIDUE SW3 20 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C5 HN1 HN1A CONECT C2 3 C1 C3 N3 CONECT N2 2 N3 C4 CONECT C3 3 C2 C4 H3 CONECT N3 3 C2 N2 C6 CONECT C4 3 N2 C3 C5 CONECT C5 4 N1 C4 H5 H5A CONECT C6 4 N3 H6 H6A H6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET SW3 20 HETNAM SW3 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine FORMUL SW3 C6 H11 N3 RESIDUE SW4 38 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 C06 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C04 C05 C07 H06 CONECT C07 3 C06 C08 C18 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 H10 CONECT C11 3 C10 O12 C18 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 C15 N17 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C14 C16 H17 CONECT C18 3 C07 C11 H18 CONECT H01 1 O01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 END HET SW4 38 HETNAM SW4 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3- HETNAM 2 SW4 yl]cyclopropyl]ethanol FORMUL SW4 C14 H20 N2 O2 RESIDUE SWA 27 CONECT C1 4 O1 C3 C2 HC1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 N4 C7 HC3 CONECT N4 3 C3 C5 C9 CONECT C5 4 N4 C6 HC51 HC52 CONECT C6 4 C5 C2 HC61 HC62 CONECT C2 4 C1 C6 HC21 HC22 CONECT C9 4 N4 C8 HC91 HC92 CONECT C8 4 C9 O13 C7 HC8 CONECT O13 2 C8 H13O CONECT C7 4 C3 C8 O11 HC7 CONECT O11 2 C7 H11O CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC8 1 C8 CONECT H13O 1 O13 CONECT HC7 1 C7 CONECT H11O 1 O11 END HET SWA 27 HETSYN SWA SWAINSONINE HETNAM SWA 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL FORMUL SWA C8 H15 N1 O3 RESIDUE SWE 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C2' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' H1' H1'A CONECT O1' 2 C1' HO1' CONECT C2' 4 O1 C1' O2' C3' CONECT O2' 2 C2' C5' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 O2' C4' C6' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1' 1 O1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET SWE 45 HETNAM SWE alpha-D-fructofuranosyl alpha-D-glucopyranoside FORMUL SWE C12 H22 O11 RESIDUE SWF 39 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C12 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C5 C13 C22 CONECT C13 3 C12 O14 C15 CONECT O14 2 C13 H14 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 O21 CONECT O21 2 C20 C22 CONECT C22 3 C12 O21 O23 CONECT O23 1 C22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 O14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET SWF 39 HETNAM SWF S-WARFARIN FORMUL SWF C19 H16 O4 RESIDUE SWG 40 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB2 CONECT CB2 3 CG CA2 HB2 CONECT CA2 3 CB2 N2 C2 CONECT N2 2 CA2 C1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 C1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT C1 3 N2 N3 CA1 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H11N H12N CONECT CB1 4 CA1 OG1 HB11 HB12 CONECT OG1 2 CB1 HG1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 END HET SWG 40 HETNAM SWG 2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3- HETNAM 2 SWG ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid FORMUL SWG C16 H16 N4 O4 RESIDUE SWH 54 CONECT O1 1 C2 CONECT C2 3 O1 N3 S14 CONECT N3 3 C2 C4 C12 CONECT C4 4 N3 C5 H41C H42C CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 F9 C10 CONECT F9 1 C8 CONECT C10 3 C8 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 N3 O13 C15 CONECT O13 1 C12 CONECT S14 2 C2 C15 CONECT C15 3 C12 S14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C33 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C32 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 3 C22 C24 C31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 B27 C30 CONECT B27 4 C26 O28 O29 OX0 CONECT O28 2 B27 H28 CONECT O29 2 B27 H29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C23 C30 H31 CONECT C32 3 C20 C33 H32 CONECT C33 3 C17 C32 H33 CONECT OX0 2 B27 HX0 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H33 1 C33 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H28 1 O28 CONECT H29 1 O29 CONECT HX0 1 OX0 END HET SWH 54 HETSYN SWH HA155 INHIBITOR HETNAM SWH {4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLID HETNAM 2 SWH IN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)B HETNAM 3 SWH ORATE(1-) FORMUL SWH C24 H20 B1 F1 N1 O6 S1 1- RESIDUE SWI 230 CONECT O11 1 C40 CONECT C40 3 O11 O7 C41 CONECT O7 2 C40 C21 CONECT C21 4 O7 C22 C20 H21 CONECT C22 4 C21 C23 C36 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 C37 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C31 CONECT C31 4 O9 C32 C30 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 O10 C28 H29 CONECT O10 2 C29 C39 CONECT C39 4 O10 H391 H392 H393 CONECT C28 4 C27 C29 H281 H282 CONECT C37 4 C24 H371 H372 H373 CONECT O8 2 C23 HO8 CONECT C36 4 C22 H361 H362 H363 CONECT C20 4 C21 C35 C19 H20 CONECT C35 4 C20 H351 H352 H353 CONECT C19 4 C20 O6 C18 H19 CONECT O6 2 C19 HO6 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 O5 C16 H17 CONECT O5 2 C17 HO5 CONECT C16 4 C17 C34 C15 H16 CONECT C34 4 C16 H341 H342 H343 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 C38 CONECT C38 4 O4 H381 H382 H383 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 O3 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT O3 2 C13 C9 CONECT C9 4 C10 O3 C8 H9 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 O2 C6 H7 CONECT O2 2 C7 HO2 CONECT C6 4 C7 C5 H61A H62A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C33 C3 CONECT C33 4 C4 H331 H332 H333 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C72 C44 CONECT C72 4 C43 H721 H722 H723 CONECT C44 3 C43 C45 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 O12 C47 H46 CONECT O12 2 C46 HO12 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 O13 C49 H48 CONECT O13 2 C48 C52 CONECT C52 4 O13 C51 C53 H52 CONECT C51 4 C52 C50 H511 H512 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 O14 C55 H54 CONECT O14 2 C54 C77 CONECT C77 4 O14 H771 H772 H773 CONECT C55 4 C54 C73 C56 H55 CONECT C73 4 C55 H731 H732 H733 CONECT C56 4 C55 O15 C57 H56 CONECT O15 2 C56 HO15 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 O16 C59 H58 CONECT O16 2 C58 HO16 CONECT C59 4 C58 C74 C60 H59 CONECT C74 4 C59 H741 H742 H743 CONECT C60 4 C59 O17 C61 H60 CONECT O17 2 C1 C60 CONECT C61 4 C60 C75 C62 H61 CONECT C75 4 C61 H751 H752 H753 CONECT C62 4 C61 O18 C63 H62 CONECT O18 2 C62 HO18 CONECT C63 4 C62 C76 C64 H63 CONECT C76 4 C63 H761 H762 H763 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 O19 C67 H66 CONECT O19 2 C66 C70 CONECT C70 4 O19 C71 C69 H70 CONECT C71 4 C70 H711 H712 H713 CONECT C69 4 C70 C68 H691 H692 CONECT C68 4 C69 C67 O20 H68 CONECT C67 4 C66 C68 H671 H672 CONECT O20 2 C68 C78 CONECT C78 4 O20 H781 H782 H783 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO8 1 O8 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H20 1 C20 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H19 1 C19 CONECT HO6 1 O6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H16 1 C16 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H15 1 C15 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H5 1 C5 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H46 1 C46 CONECT HO12 1 O12 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H54 1 C54 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H55 1 C55 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H56 1 C56 CONECT HO15 1 O15 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT HO16 1 O16 CONECT H59 1 C59 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H62 1 C62 CONECT HO18 1 O18 CONECT H63 1 C63 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H66 1 C66 CONECT H70 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H68 1 C68 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 END HET SWI 230 HETNAM SWI SWINHOLIDE A FORMUL SWI C78 H132 O20 RESIDUE SWY 61 CONECT OAQ 1 CAP CONECT CAP 3 OAQ CAR NAO CONECT CAR 3 CAP CBC CAS CONECT CBC 3 CAR CAV CAZ CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CBC CAU CAW CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CBC CAY CBA CONECT CBA 3 CAZ OBB NAO CONECT OBB 1 CBA CONECT NAO 3 CAP CBA CAN CONECT CAN 4 NAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM SAK HAL1 HAL2 CONECT SAK 2 CAL CAJ CONECT CAJ 3 SAK NBD NAI CONECT NBD 2 CAJ NBE CONECT NBE 2 NBD CBF CONECT CBF 3 NBE CBG NAI CONECT CBG 3 CBF CBH CBL CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH NBJ HBI CONECT NBJ 2 CBI CBK CONECT CBK 3 NBJ CBL HBK CONECT CBL 3 CBG CBK HBL CONECT NAI 3 CAJ CBF CAF CONECT CAF 3 NAI CAE CAG CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD OAB CAH CONECT OAB 2 CAC CAA CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT CAH 3 CAC CAG HAH CONECT CAG 3 CAF CAH HAG CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBH 1 CBH CONECT HBL 1 CBL CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET SWY 61 HETSYN SWY WIKI4 HETNAM SWY 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol HETNAM 2 SWY -3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione FORMUL SWY C29 H23 N5 O3 S1 RESIDUE SX 2 CONECT S 1 O CONECT O 1 S END HET SX 2 HETNAM SX SULFUR OXIDE FORMUL SX O1 S1 RESIDUE SX0 47 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT BR 1 C7 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 3 BR C5 C8 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CG C5' CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET SX0 47 HETNAM SX0 (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-p HETNAM 2 SX0 yrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofur HETNAM 3 SX0 an-2-yl]methyl}sulfanyl)butanoic acid (non-preferred na HETNAM 4 SX0 me) FORMUL SX0 C15 H20 Br1 N5 O5 S1 RESIDUE SX1 17 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C6 CONECT O2 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 N1 C2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 BR1 C3 CONECT BR1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET SX1 17 HETNAM SX1 2-amino-5-bromobenzoic acid FORMUL SX1 C7 H6 Br1 N1 O2 RESIDUE SX2 24 CONECT BR1 1 C8 CONECT C8 3 BR1 C9 C7 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C5 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 N2 C6 N1 CONECT N1 3 C5 C4 HN1 CONECT C4 3 N1 O3 C3 CONECT O3 1 C4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 END HET SX2 24 HETNAM SX2 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid FORMUL SX2 C9 H9 Br1 N2 O3 RESIDUE SX3 37 CONECT BR1 1 C11 CONECT C11 3 BR1 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N2 C9 CONECT N2 3 C14 HN2 HN2A CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C6 C7 CONECT C6 4 N1 C4 H6 H6A CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C3 4 C4 C2 H3 H3A CONECT C7 4 N1 C2 H7 H7A CONECT C2 4 C3 C7 C1 H2 CONECT C1 4 C2 H1 H1A H1B CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SX3 37 HETNAM SX3 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl HETNAM 2 SX3 }aniline FORMUL SX3 C14 H19 Br1 N2 O1 RESIDUE SX4 41 CONECT CL1 1 C18 CONECT C18 3 CL1 C17 C13 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 N2 H11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 N2 H8 H8A CONECT N2 3 C11 C8 C7 CONECT C7 3 N2 O1 C6 CONECT O1 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 N1 C2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 BR1 C3 CONECT BR1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET SX4 41 HETNAM SX4 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carb HETNAM 2 SX4 onyl}aniline FORMUL SX4 C18 H18 Br1 Cl1 N2 O1 RESIDUE SX5 48 CONECT O3 1 C18 CONECT C18 3 O3 O4 C17 CONECT O4 2 C18 HO4 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 3 C16 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR1 C10 CONECT BR1 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C6 C7 CONECT C6 4 N1 C4 H6 H6A CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C3 4 C4 C2 H3 H3A CONECT C7 4 N1 C2 H7 H7A CONECT C2 4 C3 C7 C1 H2 CONECT C1 4 C2 H1 H1A H1B CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SX5 48 HETNAM SX5 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carb HETNAM 2 SX5 onyl}phenyl)amino]-4-oxobutanoic acid FORMUL SX5 C18 H23 Br1 N2 O4 RESIDUE SX6 60 CONECT O3 1 C18 CONECT C18 3 O3 N3 C17 CONECT N3 3 C18 C22 C19 CONECT C22 4 N3 C21 H22 H22A CONECT C21 4 C22 O4 H21 H21A CONECT O4 2 C21 C20 CONECT C20 4 O4 C19 H20 H20A CONECT C19 4 N3 C20 H19 H19A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 3 C16 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR1 C10 CONECT BR1 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C6 C7 CONECT C6 4 N1 C4 H6 H6A CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C3 4 C4 C2 H3 H3A CONECT C7 4 N1 C2 H7 H7A CONECT C2 4 C3 C7 C1 H2 CONECT C1 4 C2 H1 H1A H1B CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SX6 60 HETNAM SX6 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbo HETNAM 2 SX6 nyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide FORMUL SX6 C22 H30 Br1 N3 O4 RESIDUE SX7 50 CONECT O1 1 C19 CONECT C7 3 C6 N3 H7 CONECT C6 3 C7 C5 C12 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C5 C2 N2 CONECT C5 3 C6 N1 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 H3 CONECT C2 4 C1 N1 H2 H2A CONECT C19 3 O1 N6 C17 CONECT N6 3 C19 C21 C20 CONECT C21 4 N6 H21 H21A H21B CONECT C20 4 N6 H20 H20A H20B CONECT C17 3 C19 C16 C18 CONECT C16 3 C17 N5 C15 CONECT N5 3 C16 HN5 HN5A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C10 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 N4 H9 CONECT N4 2 C9 C8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C8 CONECT C8 3 N4 C12 N3 CONECT N3 3 C7 C8 HN3 CONECT N2 2 N1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN3 1 N3 END HET SX7 50 HETSYN SX7 2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b HETSYN 2 SX7 ]pyridin-5-yl]-N,N-dimethyl-benzamide HETNAM SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b HETNAM 2 SX7 ]pyridin-5-yl]-N,N-dimethylbenzamide FORMUL SX7 C21 H22 N6 O1 RESIDUE SX8 39 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 N2 CONECT C5 3 C6 C3 N7 CONECT C4 3 C3 N2 H4 CONECT C3 3 C5 C4 C2 CONECT C2 3 N1 C3 H2 CONECT N2 2 N1 C4 CONECT N7 2 C5 N6 CONECT N6 3 N7 C8 C9 CONECT C8 3 C7 N6 N3 CONECT C9 3 N6 N4 S1 CONECT N4 2 C9 N3 CONECT N3 2 C8 N4 CONECT S1 2 C9 C10 CONECT C10 3 S1 C18 C11 CONECT C18 3 C10 C17 H18 CONECT C17 3 C18 C13 C16 CONECT C13 3 C17 C12 N5 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N5 H14 CONECT N5 2 C13 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET SX8 39 HETNAM SX8 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]p HETNAM 2 SX8 yridazin-3-yl]sulfanyl}quinoline FORMUL SX8 C18 H13 N7 S1 RESIDUE SXA 50 CONECT P24 4 O26 O23 O27 O8 CONECT O26 2 P24 H24 CONECT O23 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H2 H2A H2B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT O8 2 P24 H25 xxCONECT H24 1 O26 xxCONECT H25 1 O8 END HET SXA 50 HETNAM SXA THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSP HETNAM 2 SXA HONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER FORMUL SXA C13 H25 N2 O8 P1 S1 RESIDUE SXC 59 CONECT BR1 1 PD1 CONECT PD1 4 BR1 S1 S2 C1 CONECT S1 3 PD1 C7 C9 CONECT S2 3 PD1 C10 C12 CONECT P1 4 O1 O2 C15 O3 CONECT O1 2 P1 C16 CONECT O2 1 P1 CONECT C1 3 PD1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 4 S1 C2 H17 H27 CONECT C9 4 S1 H19 H29 H39 CONECT C10 4 S2 C6 H110 H210 CONECT C12 4 S2 H112 H212 H312 CONECT C13 4 C4 C14 H113 H213 CONECT C14 4 C13 C15 H114 H214 CONECT C15 4 P1 C14 H115 H215 CONECT C16 4 O1 C17 H116 H216 CONECT C17 4 C16 H117 H217 H317 CONECT O3 2 P1 C161 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT H110 1 C10 CONECT H210 1 C10 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H312 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT C161 3 O3 C19 C20 CONECT C171 3 C18 C21 N1 CONECT C18 3C171 C19 H24 CONECT C19 3C161 C18 H25 CONECT C20 3C161 C21 H26 CONECT C21 3C171 C20 H271 CONECT N1 3C171 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H271 1 C21 END HET SXC 59 HETSYN SXC ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(met HETSYN 2 SXC hylthio)methyl]-phenyl)propyl]phosphonate HETNAM SXC bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl HETNAM 2 SXC }-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1 HETNAM 3 SXC ~)palladium(2+) FORMUL SXC C21 H27 Br1 N1 O5 P1 Pd1 S2 2+ RESIDUE SXD 61 CONECT O25 2 P24 HO25 CONECT P24 4 O25 O26 O23 O27 CONECT O26 2 P24 HO26 CONECT O23 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 4 S1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 xxCONECT HO25 1 O25 xxCONECT HO26 1 O26 END HET SXD 61 HETNAM SXD N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydr HETNAM 2 SXD oxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanina HETNAM 3 SXD mide FORMUL SXD C17 H31 N2 O9 P1 S1 RESIDUE SXE 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O1 1 P1 CONECT P1 4 OG O1 N1 O2 CONECT N1 3 P1 C1 H1 CONECT C1 4 N1 C3 C2 HB CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT O2 2 P1 C4 CONECT C4 4 O2 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 N1 CONECT HB 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 END HET SXE 35 HETNAM SXE O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE FORMUL SXE C8 H19 N2 O5 P1 RESIDUE SXH 62 CONECT O25 2 P24 HO25 CONECT P24 4 O25 O26 O23 O27 CONECT O26 1 P24 CONECT O23 2 P24 HO23 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 xxCONECT HO25 1 O25 xxCONECT HO23 1 O23 END HET SXH 62 HETNAM SXH S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 SXH utanoyl]-beta-alanyl}amino)ethyl] hexanethioate FORMUL SXH C17 H33 N2 O8 P1 S1 RESIDUE SXK 29 CONECT OAA 1 CAN CONECT OAB 2 CAN HOAB CONECT CAE 3 CAJ CAO HAE CONECT CAF 3 CAH CAP HAF CONECT CAG 3 CAI CAP HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAE CAS HAJ CONECT CAK 3 CAO CAQ HAK CONECT CAL 4 OAM CAN HAL HALA CONECT OAM 2 CAL CAP CONECT CAN 3 OAA OAB CAL CONECT CAO 3 CAE CAK FCC CONECT CAP 3 CAF CAG OAM CONECT CAQ 3 CAK CAS FDD CONECT CAR 3 CAH CAI CAS CONECT CAS 3 CAJ CAQ CAR CONECT FCC 1 CAO CONECT FDD 1 CAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAB 1 OAB END HET SXK 29 HETNAM SXK [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid FORMUL SXK C14 H10 F2 O3 RESIDUE SXM 53 CONECT P24 4 O26 O23 O27 O10 CONECT O26 2 P24 HO26 CONECT O23 2 P24 HO23 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3A O3B CONECT O3A 1 C3 CONECT O3B 2 C3 HO3B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 xxCONECT HO26 1 O26 xxCONECT HO23 1 O23 CONECT HO3B 1 O3B CONECT O10 1 P24 END HET SXM 53 HETSYN SXM THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS HETSYN 2 SXM PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER HETNAM SXM 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy) HETNAM 2 SXM butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropan HETNAM 3 SXM oic acid FORMUL SXM C14 H25 N2 O10 P1 S1 RESIDUE SXN 162 CONECT O37 1 C22 CONECT C22 3 O37 C23 O6' CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C38 C35 H34 CONECT C38 4 C34 H38 H38A H38B CONECT C35 4 C34 H35 H35A H35B CONECT O6' 2 C22 C6'A CONECT C6'A 4 O6' C5'A H6'A H6AA CONECT C5'A 4C6'A C4'A O5' H5' CONECT C4'A 4C5'A O4' C3'A H4'A CONECT O4' 2C4'A HO4' CONECT C3'A 4C4'A O3' C2'A H3'A CONECT O3' 2C3'A HO3' CONECT C2'A 4C3'A O2' C1'A H2'A CONECT O2' 2C2'A HO2' CONECT O5' 2C5'A C1'A CONECT C1'A 4C2'A O5' O1' H1' CONECT O1' 2C1'A C1' CONECT C1' 4 O1' C17' C16' C2' CONECT C17' 4 C1' H17' H17A H17B CONECT C16' 4 C1' H16' H16A H16B CONECT C2' 4 C1' O36 C3' H2' CONECT O36 2 C2' HO36 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C18' C6' CONECT C18' 4 C5' H18' H18A H18B CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C8' C19' C10' CONECT C19' 4 C9' H19' H19A H92 CONECT C10' 3 C9' C11' H10' CONECT C11' 3C10' C12' H11' CONECT C12' 3C11' C13' H12' CONECT C13' 3C12' C20' C14' CONECT C20' 4C13' H20' H20A H20B CONECT C14' 3C13' C15' H14' CONECT C15' 3C14' C15 H15' CONECT C15 3C15' C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C20 C12 CONECT C20 4 C13 H20 H20C H20D CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C19 C8 CONECT C19 4 C9 H19 H19B H19C CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 4 C6 C17 C16 C2 CONECT C17 4 C1 H17 H17C H17D CONECT C16 4 C1 H16 H16C H16D CONECT C5 3 C6 C18 C4 CONECT C18 4 C5 H18 H18C H18D CONECT C4 3 C5 O21 C3 CONECT O21 1 C4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 H2 H2A CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H6'A 1C6'A CONECT H6AA 1C6'A CONECT H5' 1C5'A CONECT H4'A 1C4'A CONECT HO4' 1 O4' CONECT H3'A 1C3'A CONECT HO3' 1 O3' CONECT H2'A 1C2'A CONECT HO2' 1 O2' CONECT H1' 1C1'A CONECT H17' 1C17' CONECT H17A 1C17' CONECT H17B 1C17' CONECT H16' 1C16' CONECT H16A 1C16' CONECT H16B 1C16' CONECT H2' 1 C2' CONECT HO36 1 O36 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H18' 1C18' CONECT H18A 1C18' CONECT H18B 1C18' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H19' 1C19' CONECT H19A 1C19' CONECT H10' 1C10' CONECT H11' 1C11' CONECT H12' 1C12' CONECT H20' 1C20' CONECT H20A 1C20' CONECT H20B 1C20' CONECT H14' 1C14' CONECT H15' 1C15' CONECT H15 1 C15 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20C 1 C20 CONECT H20D 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H19B 1 C19 CONECT H19C 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17C 1 C17 CONECT H17D 1 C17 CONECT H16 1 C16 CONECT H16C 1 C16 CONECT H16D 1 C16 CONECT H18 1 C18 CONECT H18C 1 C18 CONECT H18D 1 C18 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H92 1C19' END HET SXN 162 HETSYN SXN (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-be HETSYN 2 SXN ta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha HETSYN 3 SXN -L-idopyranoside HETNAM SXN Salinixanthin FORMUL SXN C61 H92 O9 RESIDUE SXO 68 CONECT O25 2 P24 HO25 CONECT P24 4 O25 O26 O23 O27 CONECT O26 2 P24 HO26 CONECT O23 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO25 1 O25 xxCONECT HO26 1 O26 END HET SXO 68 HETNAM SXO S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 SXO utanoyl]-beta-alanyl}amino)ethyl] octanethioate FORMUL SXO C19 H37 N2 O8 P1 S1 RESIDUE SXV 56 CONECT O25 1 P24 CONECT P24 4 O25 O26 O23 O27 CONECT O26 2 P24 HO26 CONECT O23 2 P24 HO23 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 4 S1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4 H4A H4B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 xxCONECT HO26 1 O26 xxCONECT HO23 1 O23 END HET SXV 56 HETNAM SXV N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan HETNAM 2 SXV oyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide FORMUL SXV C15 H29 N2 O8 P1 S1 RESIDUE SXX 28 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O8 CONECT O7 2 C1 H7 CONECT O8 2 C6 C14 CONECT O9 2 C2 C15 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 O9 H151 H152 H153 CONECT C14 4 O8 H141 H142 H143 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 O7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET SXX 28 HETNAM SXX SINAPINATE FORMUL SXX C11 H12 O5 RESIDUE SY1 48 CONECT N1 3 C2 HN11 HN12 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT C7 4 N6 C2 H71 H72 CONECT C8 3 N18 N6 N9 CONECT C10 3 C15 N9 C11 CONECT C13 3 C14 C12 H13 CONECT C15 3 C10 C16 C14 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C26 2 N27 C25 CONECT N27 1 C26 CONECT C25 3 C20 C24 C26 CONECT C23 3 C22 C24 H23 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 C8 C19 C16 CONECT N6 3 C5 C7 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 N1 C7 C3 H2 CONECT C16 3 C15 N18 O17 CONECT O17 1 C16 CONECT N9 2 C8 C10 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 END HET SY1 48 HETNAM SY1 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H HETNAM 2 SY1 )-YL}METHYL)BENZONITRILE FORMUL SY1 C21 H21 N5 O1 RESIDUE SY2 76 CONECT C8 3 N7 N36 O9 CONECT C6 4 C4 H6 H6A H6B CONECT C5 4 C4 H5 H5A H5B CONECT C4 4 C6 C5 C3 H4 CONECT O2 1 C1 CONECT C1 3 O2 C3 O35 CONECT C3 4 C4 C1 N7 H3 CONECT O35 2 C1 HO35 CONECT N7 3 C8 C3 HN7 CONECT N36 3 C8 C11 HN36 CONECT C11 4 N36 C15 C12 H11 CONECT C15 3 C11 N17 O16 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C34 C19 H18 CONECT C34 4 C18 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 N30 H31 H31A CONECT N30 3 C31 C28 HN30 CONECT C28 3 N30 O29 C27 CONECT O29 1 C28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C22 H26 CONECT C22 4 C26 C23 N21 H22 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H25 H25A H25B CONECT C24 4 C23 H24 H24A H24B CONECT N21 3 C22 C19 HN21 CONECT C19 3 C18 N21 O20 CONECT O20 1 C19 CONECT O16 1 C15 CONECT C12 4 C11 C14 C13 H12 CONECT C14 4 C12 H14 H14A H14B CONECT C13 4 C12 H13 H13A H13B CONECT O9 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO35 1 O35 CONECT HN7 1 N7 CONECT HN36 1 N36 CONECT H11 1 C11 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN30 1 N30 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN21 1 N21 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H27 1 C27 CONECT H26 1 C26 END HET SY2 76 HETSYN SY2 Syringolin B HETNAM SY2 N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dio HETNAM 2 SY2 xo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carba HETNAM 3 SY2 moyl}-L-valine FORMUL SY2 C24 H41 N5 O6 RESIDUE SY9 47 CONECT CAV 4 CAU CAG NAY HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAN CAR HAT CONECT CAN 4 CAT CAK CAM HAN CONECT CAK 4 CAN NAH CAG HAK CONECT NAH 3 CAK CAA CAI CONECT CAA 3 NAH CAF CAB CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAA CAC CAG CONECT CAG 4 CAV CAK CAB CAW CONECT CAW 4 CAG CAX HAW1 HAW2 CONECT CAX 4 CAW NAY HAX1 HAX2 CONECT NAY 3 CAV CAX CAS CONECT CAS 4 NAY CAR HAS1 HAS2 CONECT CAR 3 CAT CAS CAQ CONECT CAQ 3 CAR CAP HAQ CONECT CAP 4 CAQ OAO HAP1 HAP2 CONECT OAO 2 CAP CAM CONECT CAM 4 CAN OAO CAL HAM CONECT CAL 4 CAM CAI HAL1 HAL2 CONECT CAI 3 NAH CAL OAJ CONECT OAJ 1 CAI CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT 1 CAT CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL END HET SY9 47 HETNAM SY9 STRYCHNINE FORMUL SY9 C21 H22 N2 O2 RESIDUE SYC 19 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 P12 H11 H11A CONECT P12 4 C11 O15 O16 O17 CONECT O15 1 P12 CONECT O16 2 P12 HO16 CONECT O17 2 P12 HO17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO16 1 O16 xxCONECT HO17 1 O17 END HET SYC 19 HETNAM SYC (pyridin-2-ylmethyl)phosphonic acid FORMUL SYC C6 H8 N1 O3 P1 RESIDUE SYD 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C21 4 C15 P22 H21 H21A CONECT P22 4 C21 O25 O26 O27 CONECT O25 1 P22 CONECT O26 2 P22 HO26 CONECT O27 2 P22 HO27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 xxCONECT HO26 1 O26 xxCONECT HO27 1 O27 END HET SYD 29 HETNAM SYD [(5-phenylpyridin-2-yl)methyl]phosphonic acid FORMUL SYD C12 H12 N1 O3 P1 RESIDUE SYE 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 2 C3 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C4 C13 H14 CONECT C17 4 C12 P18 H17 H17A CONECT P18 4 C17 O21 O22 O23 CONECT O21 1 P18 CONECT O22 2 P18 HO22 CONECT O23 2 P18 HO23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 xxCONECT HO22 1 O22 xxCONECT HO23 1 O23 END HET SYE 25 HETNAM SYE (quinolin-2-ylmethyl)phosphonic acid FORMUL SYE C10 H10 N1 O3 P1 RESIDUE SYM 21 CONECT CB 4 CG1 CA HB1 HB2 CONECT CG1 4 CB CG2 CD HG1 CONECT CG2 4 CG1 HG21 HG22 HG23 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 OT1 OT2 CA CONECT OT1 1 C CONECT OT2 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HE1 1 OE1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET SYM 21 HETNAM SYM 2S,4R-4-METHYLGLUTAMATE FORMUL SYM C6 H10 N1 O4 1- RESIDUE SYN 16 CONECT CAF 3 CAD CAH H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAH H5 CONECT CAH 3 CAF CAG CAB CONECT CAB 3 CAH CAA H6 CONECT CAA 3 CAB H8 H9 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAB CONECT H8 1 CAA CONECT H9 1 CAA END HET SYN 16 HETSYN SYN styrene HETNAM SYN ethenylbenzene FORMUL SYN C8 H8 RESIDUE SYO 68 CONECT C1 4 S1 C2 H1 H1A CONECT S1 2 C1 C43 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT O23 1 P24 CONECT P24 4 O23 O26 O27 O29 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT O29 2 P24 HO29 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 S1 C42 H43 H43A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 xxCONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET SYO 68 HETNAM SYO [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-ox HETNAM 2 SYO ooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydroge HETNAM 3 SYO n phosphate FORMUL SYO C19 H37 N2 O8 P1 S1 RESIDUE SYP 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 S10 H9 H9A CONECT S10 2 C9 HS10 CONECT N11 3 C2 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 C18 H16 H16A CONECT O17 1 C15 CONECT C18 4 C16 H18 H18A H18B CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HS10 1 S10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET SYP 37 HETNAM SYP N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)e HETNAM 2 SYP thyl]propanamide FORMUL SYP C11 H19 N5 O1 S1 RESIDUE SYR 27 CONECT O3 1 C8 CONECT C8 3 O3 O4 C6 CONECT O4 2 C8 C10 CONECT C10 4 O4 H101 H102 H103 CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O2 C3 CONECT O2 2 C4 C7 CONECT C7 4 O2 H7C1 H7C2 H7C3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O5 C3 CONECT O5 2 C2 C9 CONECT C9 4 O5 H9C1 H9C2 H9C3 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HA CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O1 END HET SYR 27 HETNAM SYR SYRINGATE FORMUL SYR C10 H12 O5 RESIDUE SYS 21 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB HBA CONECT SE 2 CB C4 CONECT C 3 CA O O2 CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT O2 2 C H10 CONECT C4 4 SE C5 H6 H7 CONECT C5 3 C4 N2 O3 CONECT N2 3 C5 H8 H9 CONECT O3 1 C5 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N2 CONECT H9 1 N2 CONECT H10 1 O2 END HET SYS 21 HETSYN SYS L-(Se-carboxamidomethyl)selenocysteine HETNAM SYS 3-[(2-amino-2-oxoethyl)selanyl]-L-alanine FORMUL SYS C5 H10 N2 O3 Se1 RESIDUE SYY 29 CONECT S 2 C3 C5 CONECT C1 3 C2 C5 H1 CONECT N1 3 C2 C11 HN1 CONECT O1 1 C6 CONECT C2 3 C1 N1 C3 CONECT O2 2 C6 C9 CONECT S2 2 C14 C17 CONECT C3 3 S C2 C6 CONECT O3 1 C11 CONECT C5 3 S C1 H5 CONECT C6 3 O1 O2 C3 CONECT C9 4 O2 H9 H9A H9B CONECT C11 3 N1 O3 C12 CONECT C12 4 C11 C14 H12 H12A CONECT C14 3 S2 C12 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 S2 C16 H17 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET SYY 29 HETNAM SYY methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carbox HETNAM 2 SYY ylate FORMUL SYY C12 H11 N1 O3 S2 RESIDUE SZ0 57 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 C15 CONECT C11 4 N2 C12 C H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 S1 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N2 C14 H20 H21 CONECT C 3 C11 O OXT CONECT O 1 C CONECT N3 2 C17 C21 CONECT C17 3 N3 C18 H22 CONECT C18 3 C17 C19 H23 CONECT C19 3 C18 C20 S1 CONECT C20 3 C19 C21 H24 CONECT C21 3 N3 C20 H25 CONECT S1 4 C13 C19 O3 O4 CONECT O3 1 S1 CONECT O4 1 S1 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET SZ0 57 HETNAM SZ0 (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-( HETNAM 2 SZ0 pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid FORMUL SZ0 C21 H27 N3 O5 S1 RESIDUE SZ1 23 CONECT N 3 C1 HN HNA CONECT C1 4 N C2 C7 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C1 C6 H7 H7A CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET SZ1 23 HETNAM SZ1 cycloheptanamine FORMUL SZ1 C7 H15 N1 RESIDUE SZ3 21 CONECT N 3 C1 HN HNA CONECT O 2 C4 HO CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 O C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET SZ3 21 HETNAM SZ3 trans-4-aminocyclohexanol FORMUL SZ3 C6 H13 N1 O1 RESIDUE SZ4 21 CONECT N 3 C1 HN HNA CONECT O 2 C6 C7 CONECT C1 4 N C2 H1 H1A CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O C5 C8 CONECT C7 4 O H7 H7A H7B CONECT C8 3 C2 C6 H8 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 END HET SZ4 21 HETNAM SZ4 1-(3-methoxyphenyl)methanamine FORMUL SZ4 C8 H11 N1 O1 RESIDUE SZ8 25 CONECT C1 4 N1 C2 C7 H1 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 C5 C6 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 C4 CONECT O2 1 C5 CONECT C3 4 N2 H3 H3A H3B CONECT C4 4 N2 C5 C7 H4 CONECT C5 3 O1 O2 C4 CONECT C6 4 O1 H6 H6A H6B CONECT C7 4 C1 C4 H7 H7A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET SZ8 25 HETNAM SZ8 methyl (4R)-4-amino-1-methyl-L-prolinate FORMUL SZ8 C7 H14 N2 O2 RESIDUE SZ9 20 CONECT N 3 C5 HN HNA CONECT O 2 C2 C6 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 N C4 H5 H5A CONECT C6 3 O C4 C7 CONECT C7 4 C6 H7 H7A H7B CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET SZ9 20 HETNAM SZ9 1-(2,5-dimethylfuran-3-yl)methanamine FORMUL SZ9 C7 H11 N1 O1 RESIDUE SZH 54 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C5 C8 CONECT C3 4 C4 C13 N15 H3 CONECT C4 3 C3 O19 O22 CONECT C5 4 C2 H5 H5A H5B CONECT C6 4 C12 H6 H6A H6B CONECT C7 4 C1 O23 H7 H7A CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C12 H10 H10A CONECT C11 4 C12 O22 H11 H11A CONECT C12 4 C6 C10 C11 H12 CONECT C13 4 C3 F25 F26 F27 CONECT N14 3 N15 HN14 HN1A CONECT N15 3 C3 N14 HN15 CONECT O16 2 P28 HO16 CONECT O17 2 P28 HO17 CONECT O18 1 P29 CONECT O19 1 C4 CONECT O20 1 P28 CONECT O21 2 P29 HO21 CONECT O22 2 C4 C11 CONECT O23 2 C7 P29 CONECT O24 2 P28 P29 CONECT F25 1 C13 CONECT F26 1 C13 CONECT F27 1 C13 CONECT P28 4 O16 O17 O20 O24 CONECT P29 4 O18 O21 O23 O24 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT HN15 1 N15 xxCONECT HO16 1 O16 xxCONECT HO17 1 O17 xxCONECT HO21 1 O21 END HET SZH 54 HETNAM SZH (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2, HETNAM 2 SZH 6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazin HETNAM 3 SZH opropanoate FORMUL SZH C13 H25 F3 N2 O9 P2 RESIDUE T 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 END HET T 36 HETNAM T THYMIDINE-5'-MONOPHOSPHATE FORMUL T C10 H15 N2 O8 P1 RESIDUE T00 48 CONECT N1 3 C1 H1 H24 CONECT C1 4 N1 C2 C3 H2 CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 H14 CONECT C11 4 N2 C12 C13 H15 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT C13 4 C11 C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT O3 2 C12 H23 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 O3 CONECT H24 1 N1 END HET T00 48 HETNAM T00 N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylala HETNAM 2 T00 nine FORMUL T00 C19 H24 N2 O3 RESIDUE T03 22 CONECT F 1 C4 CONECT S 2 C7 C9 CONECT C1 3 C2 C6 C7 CONECT N1 3 C8 C9 H81 CONECT C2 3 C1 C3 H2 CONECT N2 2 N3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C9 CONECT C4 3 F C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S C1 H7 H7A CONECT C8 3 N1 N2 H8 CONECT C9 3 S N1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H81 1 N1 END HET T03 22 HETNAM T03 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole FORMUL T03 C9 H8 F1 N3 S1 RESIDUE T04 55 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CAU CA H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR FAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO NAY HAN1 HAN2 CONECT NAY 3 CAN CAA HAY CONECT CAA 3 NAY CAC CAB CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG SBH NAX CONECT SBH 1 CAL CONECT NAX 3 CAL CAK HAX CONECT CAK 3 CAI NAX OBE CONECT FAS 1 CAS CONECT OBE 1 CAK CONECT CA 4 CB C N HA CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HB1 1 CB CONECT HG2 1 CG CONECT HB2 1 CB CONECT H 1 N CONECT HA 1 CA CONECT HAX 1 NAX CONECT HXT 1 OXT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH END HET T04 55 HETNAM T04 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thi HETNAM 2 T04 azolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]ca HETNAM 3 T04 rbonylamino]pentanedioic acid FORMUL T04 C23 H20 F1 N3 O6 S2 RESIDUE T05 60 CONECT C4 3 C3 C5 H1 CONECT C13 3 C12 C14 H2 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H4 CONECT C12 3 C13 C11 H5 CONECT C7 3 C2 C6 H6 CONECT C10 3 C9 C11 H7 CONECT C14 3 C13 C9 C15 CONECT C2 3 C3 C7 C1 CONECT C6 3 C5 C7 O8 CONECT C9 3 C10 C14 O8 CONECT C11 3 C12 C10 S18 CONECT C28 3 C29 N27 H8 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 N32 O31 CONECT C33 3 N32 N27 O34 CONECT C15 3 C14 O16 O17 CONECT C23 4 C24 C22 H9 H10 CONECT C24 4 C23 C25 H11 H12 CONECT C22 4 C23 N21 H13 H14 CONECT C26 4 C25 N21 H15 H16 CONECT C25 4 C24 C26 N27 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C35 4 C29 H21 H22 H23 CONECT N32 3 C30 C33 H24 CONECT N27 3 C28 C33 C25 CONECT N21 3 C22 C26 S18 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O16 2 C15 H25 CONECT O19 1 S18 CONECT O20 1 S18 CONECT O17 1 C15 CONECT O8 2 C6 C9 CONECT S18 4 C11 N21 O19 O20 CONECT H1 1 C4 CONECT H2 1 C13 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C12 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C28 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 C35 CONECT H24 1 N32 CONECT H25 1 O16 END HET T05 60 HETNAM T05 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 T05 H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzo HETNAM 3 T05 ic acid FORMUL T05 C24 H25 N3 O7 S1 RESIDUE T07 24 CONECT S 2 C4 C9 CONECT C1 3 CL2 C5 C7 CONECT N1 3 C8 C9 HN1 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C5 CONECT N2 2 N4 C8 CONECT CL2 1 C1 CONECT C3 3 C2 C4 C6 CONECT N3 3 C8 HN3 HN3A CONECT C4 4 S C3 H4 H4A CONECT N4 2 N2 C9 CONECT C5 3 C1 C2 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 3 N1 N2 N3 CONECT C9 3 S N1 N4 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET T07 24 HETNAM T07 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-ami HETNAM 2 T07 ne FORMUL T07 C9 H8 Cl2 N4 S1 RESIDUE T08 69 CONECT O05 2 C20 H1 CONECT C20 4 O05 C21 C19 H2 CONECT C21 4 C20 C24 C23 C22 CONECT C24 4 C21 H3 H4 H5 CONECT C23 4 C21 H6 H7 H8 CONECT C22 4 C21 H9 H10 H11 CONECT C19 4 C20 O04 H12 H13 CONECT O04 2 C19 C16 CONECT C16 3 O04 C17 C15 CONECT C17 3 C16 C18 H14 CONECT C18 3 C17 C13 H15 CONECT C15 3 C16 C25 C14 CONECT C25 4 C15 H16 H17 H18 CONECT C14 3 C15 C13 H19 CONECT C13 3 C18 C14 C10 CONECT C10 4 C13 C11 C12 C7 CONECT C11 4 C10 H20 H21 H22 CONECT C12 4 C10 H23 H24 H25 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H26 CONECT C5 3 C6 C5A C4 CONECT C5A 4 C5 H27 H28 H29 CONECT C8 3 C7 C9 H30 CONECT C9 3 C8 C4 H31 CONECT C4 3 C5 C9 O03 CONECT O03 2 C4 C3 CONECT C3 4 O03 C2 H32 H33 CONECT C2 4 C3 O02 C1 H34 CONECT O02 2 C2 H35 CONECT C1 4 C2 O01 H36 H37 CONECT O01 2 C1 H38 CONECT H1 1 O05 CONECT H2 1 C20 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C14 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C6 CONECT H27 1 C5A CONECT H28 1 C5A CONECT H29 1 C5A CONECT H30 1 C8 CONECT H31 1 C9 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H34 1 C2 CONECT H35 1 O02 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 O01 END HET T08 69 HETNAM T08 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 T08 -3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1, HETNAM 3 T08 2-diol FORMUL T08 C26 H38 O5 RESIDUE T0I 32 CONECT C14 3 C15 N13 H14 CONECT C15 3 C14 N11 H15 CONECT N11 2 C15 C12 CONECT C12 3 N11 N13 H12 CONECT N13 3 C14 C12 C5 CONECT C5 3 N13 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 CB CONECT CB 4 C1 CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H3 1 C3 CONECT H2 1 O2 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET T0I 32 HETNAM T0I (2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)pr HETNAM 2 T0I opanoic acid FORMUL T0I C12 H13 N3 O4 RESIDUE T0M 23 CONECT HG3 2 C2 S CONECT C2 4 HG3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT S 2 HG3 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT C3 3 S C4 C8 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C3 C7 H4 CONECT C9 3 C4 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 H CONECT H 1 O2 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 END HET T0M 23 HETNAM T0M Thiomersal FORMUL T0M C9 H10 Hg1 O2 S1 RESIDUE T10 62 CONECT O1 2 C6 HO1 CONECT C6 4 O1 C7 HC61 HC62 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N17 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C9 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 N28 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C20 C29 H28 CONECT C29 3 N28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT HO1 1 O1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET T10 62 HETNAM T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL- HETNAM 2 T10 ETHYL]-CARBAMIC ACID BENZYL ESTER FORMUL T10 C27 H28 N2 O5 RESIDUE T11 31 CONECT F17 1 C14 CONECT C14 4 F17 F15 F16 C13 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C13 4 C14 N19 N18 C1 CONECT N19 3 C13 N18 HN19 CONECT N18 3 C13 N19 HN18 CONECT C1 3 C13 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 4 C4 CA H71 H72 CONECT CA 4 C7 N C HA CONECT N 3 CA H HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN19 1 N19 CONECT HN18 1 N18 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET T11 31 HETNAM T11 4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE FORMUL T11 C11 H12 F3 N3 O2 RESIDUE T12 56 CONECT O56 1 N54 CONECT N54 3 O56 O55 C13 CONECT O55 1 N54 CONECT C13 3 N54 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 H10 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C51 CONECT C51 3 C15 O53 N50 CONECT O53 1 C51 CONECT N50 3 C51 C21 HN50 CONECT C21 3 N50 N22 N20 CONECT N22 2 C21 C3 CONECT C3 3 N22 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O23 C6 CONECT O23 2 C5 C24 CONECT C24 3 O23 O26 C25 CONECT O26 1 C24 CONECT C25 4 C24 C35 C31 C27 CONECT C35 4 C25 H351 H352 H353 CONECT C31 4 C25 H311 H312 H313 CONECT C27 4 C25 H271 H272 H273 CONECT C6 3 C5 C1 H6 CONECT C2 3 C3 C1 N20 CONECT C1 3 C6 C2 H1 CONECT N20 3 C21 C2 C39 CONECT C39 4 N20 C40 H391 H392 CONECT C40 4 C39 C43 H401 H402 CONECT C43 4 C40 O46 H431 H432 CONECT O46 2 C43 HO46 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HN50 1 N50 CONECT H4 1 C4 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO46 1 O46 END HET T12 56 HETNAM T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIM HETNAM 2 T12 IDAZOL-5-YL PIVALATE FORMUL T12 C22 H24 N4 O6 RESIDUE T13 31 CONECT CAA 4 OAN HAA HAAA HAAB CONECT OAN 2 CAA CAV CONECT CAV 3 OAN CAP CAK CONECT CAP 3 CAV CAL FAD CONECT CAL 3 CAP CAO HAL CONECT FAD 1 CAP CONECT CAK 3 CAV CAJ HAK CONECT CAJ 3 CAK CAO HAJ CONECT CAO 3 CAL CAJ NAM CONECT NAM 3 CAO SAX HNAM CONECT SAX 4 NAM OAB OAC CAW CONECT OAB 1 SAX CONECT OAC 1 SAX CONECT CAW 3 SAX CAT CAU CONECT CAT 3 CAW FAH CAR CONECT FAH 1 CAT CONECT CAR 3 CAT FAF CAQ CONECT FAF 1 CAR CONECT CAQ 3 CAR FAE CAS CONECT FAE 1 CAQ CONECT CAS 3 CAQ FAG CAU CONECT FAG 1 CAS CONECT CAU 3 CAW CAS FAI CONECT FAI 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HNAM 1 NAM END HET T13 31 HETNAM T13 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benze HETNAM 2 T13 nesulfonamide FORMUL T13 C13 H7 F6 N1 O3 S1 RESIDUE T15 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 S8 H7 H7A CONECT S8 4 C7 N9 O37 O38 CONECT N9 3 S8 C19 HN9 CONECT C10 3 N11 O15 C19 CONECT N11 3 C10 C12 C17 CONECT C12 3 N11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C19 H14 CONECT O15 1 C10 CONECT C16 4 C12 H16 H16A H16B CONECT C17 4 N11 C18 H17 H17A CONECT C18 3 C17 N20 O36 CONECT C19 3 N9 C10 C14 CONECT N20 3 C18 C9 HN20 CONECT C22 3 N23 C26 C9 CONECT N23 3 C22 C24 C28 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 C8 CONECT C28 4 N23 C29 H28 H28A CONECT C29 3 C28 N30 O35 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C32 C33 C34 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT O35 1 C29 CONECT O36 1 C18 CONECT O37 1 S8 CONECT O38 1 S8 CONECT C8 4 C26 H8 H8A H8B CONECT C9 4 N20 C22 H9 H9A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN30 1 N30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET T15 72 HETNAM T15 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H HETNAM 2 T15 )-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1 HETNAM 3 T15 H-imidazol-5-yl}methyl)acetamide FORMUL T15 C26 H34 N6 O5 S1 RESIDUE T16 67 CONECT BR1 1 C1 CONECT BR2 1 C1 CONECT C1 4 BR1 BR2 C2 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 B N5 H4 CONECT B 3 C4 O1A O1B CONECT O1A 2 B HO1A CONECT O1B 2 B HO1B CONECT N5 3 C4 C6 HN5 CONECT O6 1 C6 CONECT C6 3 N5 O6 C7 CONECT C7 4 C6 C7A N8 H7 CONECT C7A 4 C7 C7B H7A1 H7A2 CONECT C7B 4 C7A C7C H7B1 H7B2 CONECT C7C 4 C7B N8 H7C1 H7C2 CONECT N8 3 C7 C7C C9 CONECT O9 1 C9 CONECT C9 3 N8 O9 C10 CONECT C10 4 C9 N12 C11 H10 CONECT N12 3 C10 C13 HN2 CONECT C11 4 C10 C21 H111 H112 CONECT C21 3 C11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O13 1 C13 CONECT C13 3 N12 O13 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O17 H17 CONECT O17 1 C17 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H10 1 C10 CONECT HN2 1 N12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 END HET T16 67 HETNAM T16 BOROLOG2 FORMUL T16 C23 H32 B1 Br2 N3 O6 RESIDUE T18 57 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 N11 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 N10 CONECT C6 3 C4 C5 S7 CONECT S7 4 C6 C8 O16 O17 CONECT C8 3 S7 C9 H8 CONECT C9 3 C8 N10 C26 CONECT N10 3 C5 C9 HN10 CONECT N11 3 C2 S12 HN11 CONECT S12 4 N11 C13 O14 O15 CONECT C13 4 S12 H13 H13A H13B CONECT O14 1 S12 CONECT O15 1 S12 CONECT O16 1 S7 CONECT O17 1 S7 CONECT C18 3 C19 C21 F28 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C23 H20 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C20 C22 N24 CONECT N24 3 C23 C25 C30 CONECT C25 3 N24 C26 O31 CONECT C26 3 C9 C25 C27 CONECT C27 3 C22 C26 O29 CONECT F28 1 C18 CONECT O29 2 C27 HO29 CONECT C30 4 N24 C32 H30 H30A CONECT O31 1 C25 CONECT C32 3 C30 C33 C37 CONECT C33 3 C32 C36 H33 CONECT C34 3 C35 C36 F38 CONECT C35 3 C34 C37 H35 CONECT C36 3 C33 C34 H36 CONECT C37 3 C32 C35 H37 CONECT F38 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H8 1 C8 END HET T18 57 HETNAM T18 N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-d HETNAM 2 T18 ihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7- HETNAM 3 T18 yl}methanesulfonamide FORMUL T18 C25 H19 F2 N3 O6 S2 RESIDUE T19 76 CONECT C13 3 O13 O14 N12 CONECT O13 1 C13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C41 H151 H152 CONECT C41 3 C15 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C32 3 C33 C31 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C31 H36 CONECT C31 3 C32 C36 C11 CONECT C11 4 C31 C10 C21 H11 CONECT C10 4 C11 C9 N12 H10 CONECT C9 3 C10 O9 N8 CONECT O9 1 C9 CONECT N12 3 C13 C10 HN2 CONECT C21 3 C11 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT O6 1 C6 CONECT C6 3 O6 C7 N5 CONECT C7 3 C6 C7A N8 CONECT C7A 3 C7 C7B H7A CONECT C7B 3 C7A C7C H7B CONECT C7C 3 C7B N8 H7C CONECT N8 3 C9 C7 C7C CONECT N5 3 C6 C4 HN5 CONECT C4 4 N5 C3 B H4 CONECT C3 4 C4 C1 C2 H3 CONECT C1 4 C3 H11A H12 H13 CONECT C2 4 C3 H21 H22A H23A CONECT B 3 C4 O1B O1A CONECT O1B 2 B HOB CONECT O1A 2 B HOA CONECT H151 1 C15 CONECT H152 1 C15 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N12 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H7A 1 C7A CONECT H7B 1 C7B CONECT H7C 1 C7C CONECT HN5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT HOB 1 O1B CONECT HOA 1 O1A END HET T19 76 HETNAM T19 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLM HETNAM 2 T19 ETHYL)METHY-PRO-BOROVAL FORMUL T19 C32 H34 B1 N3 O6 RESIDUE T1A 29 CONECT AS 4 C1 C3 C5 C7 CONECT C1 4 AS C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 AS C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 AS C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 AS C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET T1A 29 HETNAM T1A TETRAETHYLARSONIUM ION FORMUL T1A C8 H20 As1 1+ RESIDUE T1C 83 CONECT C94 4 C93 H941 H942 H943 CONECT C93 4 C94 C95 C96 N92 CONECT C95 4 C93 H951 H952 H953 CONECT C96 4 C93 H961 H962 H963 CONECT N92 3 C93 C92 H92 CONECT C92 4 N92 C91 H921 H922 CONECT C91 3 C92 O91 N9 CONECT O91 1 C91 CONECT N9 3 C91 C9 H9 CONECT C9 3 N9 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 N7 C61 CONECT N7 4 C7 C71 C72 H7 CONECT C71 4 N7 H711 H712 H713 CONECT C72 4 N7 H721 H722 H723 CONECT C61 3 C7 C6 C1A CONECT C6 4 C61 C51 H61C H62C CONECT C51 4 C6 C5 C1B H51 CONECT C5 4 C51 C41 H51C H52C CONECT C41 4 C5 C4 C1C H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 4 C4 C43 C42 H42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C3 C21 C1 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 H211 H212 CONECT C1 3 C2 O1 C1C CONECT O1 1 C1 CONECT C1C 4 C41 C1 O1C C12 CONECT O1C 2 C1C H1C CONECT C12 3 C1C O12 C1B CONECT O12 2 C12 H12 CONECT C1B 3 C51 C12 C11 CONECT C11 3 C1B O11 C1A CONECT O11 1 C11 CONECT C1A 3 C61 C11 C10 CONECT C10 3 C9 C1A O10 CONECT O10 2 C10 H10 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H92 1 N92 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H9 1 N9 CONECT H8 1 C8 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51 1 C51 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41 1 C41 CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H1C 1 O1C CONECT H12 1 O12 CONECT H10 1 O10 CONECT H42 1 N4 CONECT H7 1 N7 END HET T1C 83 HETNAM T1C TIGECYCLINE FORMUL T1C C29 H41 N5 O8 2+ RESIDUE T1D 36 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C S H CONECT S 4 N O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S C1 C2 CONECT C1 4 C N1 H1 H11A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O3 CONECT O3 2 C7 C8 CONECT C8 4 O3 H8C1 H8C2 H8C3 CONECT C9 3 C4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H 1 N CONECT H1 1 C1 CONECT H11A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET T1D 36 HETNAM T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1 HETNAM 2 T1D ,1-DIOXIDE FORMUL T1D C15 H14 N2 O4 S1 RESIDUE T1G 95 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PCA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCB CONECT CAA 4 CBR HAA HAAA HAAB CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBZ HAC HACA HACB CONECT CAD 4 CBZ HAD HADA HADB CONECT OAF 1 CBL CONECT OAG 1 CBM CONECT OAH 1 CBN CONECT OAI 1 PCA CONECT OAJ 1 PCB CONECT OAK 1 PCC CONECT OAL 2 CBR HOAL CONECT OAM 2 CBT HOAM CONECT OAO 1 PCA CONECT OAP 1 PCA CONECT OAQ 1 PCB CONECT OAR 1 PCC CONECT CAU 4 CAW NBD HAU HAUA CONECT CAV 4 CAX NBE HAV HAVA CONECT CAW 4 CAU SBK HAW HAWA CONECT CAX 4 CAV CBL HAX HAXA CONECT CAZ 4 OBG CBZ HAZ HAZA CONECT NBD 3 CAU CBL HNBD CONECT NBE 3 CAV CBM HNBE CONECT OBG 2 CAZ PCC CONECT OBJ 2 PCB PCC CONECT SBK 2 CAW CBN CONECT CBL 3 OAF CAX NBD CONECT CBM 3 OAG NBE CBT CONECT CBN 3 OAH SBK CBS CONECT CBR 4 CAA OAL CBS HBR CONECT CBS 4 CAB CBN CBR HBS CONECT CBT 4 OAM CBM CBZ HBT CONECT CBZ 4 CAC CAD CAZ CBT CONECT PCA 4 O3' OAI OAO OAP CONECT PCB 4 O5' OAJ OAQ OBJ CONECT PCC 4 OAK OAR OBG OBJ CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT 1 CBT END HET T1G 95 HETNAM T1G (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA FORMUL T1G C26 H40 N7 O18 P3 S1 4- RESIDUE T1N 31 CONECT CAA 4 SAK HAA HAAA HAAB CONECT CAB 4 CAQ HAB HABA HABB CONECT OAC 2 CAL HOAC CONECT OAD 1 CAL CONECT CAE 3 CAG CAM HAE CONECT CAF 3 CAH CAN HAF CONECT CAG 3 CAE CAP HAG CONECT CAH 3 CAF CAO HAH CONECT CAI 3 CAM CAO HAI CONECT CAJ 3 CAN CAP HAJ CONECT SAK 2 CAA CAM CONECT CAL 3 OAC OAD CAQ CONECT CAM 3 CAE CAI SAK CONECT CAN 3 CAF CAJ CAQ CONECT CAO 3 CAH CAI CAP CONECT CAP 3 CAG CAJ CAO CONECT CAQ 4 CAB CAL CAN HAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ END HET T1N 31 HETNAM T1N (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic aci HETNAM 2 T1N d FORMUL T1N C14 H14 O2 S1 RESIDUE T1P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H33 1 O33 xxCONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T1P 50 HETNAM T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T1P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T1P N PHOSPHATE FORMUL T1P C13 H21 N4 O11 P1 RESIDUE T1Q 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 H6 CONECT N7 3 C4 C8 C11 CONECT C8 3 N7 C9 O12 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 H10 CONECT C11 4 N7 H11 H11A H11B CONECT O12 1 C8 CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 F20 CONECT C15 3 C14 C16 N21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 F19 CONECT F19 1 C18 CONECT F20 1 C14 CONECT N21 3 C15 S23 HN21 CONECT N22 3 C2 C29 HN22 CONECT S23 4 N21 C24 O25 O26 CONECT C24 4 S23 C27 H24 H24A CONECT O25 1 S23 CONECT O26 1 S23 CONECT C27 4 C24 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 N22 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 HO32 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN21 1 N21 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 END HET T1Q 55 HETNAM T1Q N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl- HETNAM 2 T1Q 7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)pro HETNAM 3 T1Q pane-1-sulfonamide FORMUL T1Q C20 H23 F2 N5 O4 S1 RESIDUE T22 46 CONECT O26 1 C25 CONECT C25 3 O26 N2 N15 CONECT N2 3 C25 C1 C3 CONECT C1 4 N2 H1 H1A H1B CONECT N15 3 C25 C16 C6 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C23 C21 CONECT C23 2 C22 N24 CONECT N24 1 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C6 3 N15 C5 N7 CONECT C5 3 C6 C3 H5 CONECT C3 3 N2 C5 O4 CONECT O4 1 C3 CONECT N7 3 C6 C14 C8 CONECT C14 4 N7 C11 H14 H14A CONECT C11 4 C14 N13 C10 H11 CONECT N13 3 C11 HN13 HN1A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 N7 C9 H8 H8A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 END HET T22 46 HETNAM T22 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3 HETNAM 2 T22 ,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile FORMUL T22 C18 H21 N5 O2 RESIDUE T23 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 O2' C1' C3' H2' CONECT O2' 2 C2' C2M CONECT C2M 4 O2' H2M1 H2M2 H2M3 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' C3M H3' CONECT C3M 4 C3' H3M1 H3M2 H3M3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5A1 1 C5M CONECT H5A2 1 C5M CONECT H5A3 1 C5M CONECT H2' 1 C2' CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M END HET T23 42 HETNAM T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE HETNAM 2 T23 -5'-PHOSPHATE FORMUL T23 C12 H19 N2 O8 P1 RESIDUE T24 51 CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN OAS CAL HAM CONECT OAS 2 CAM HOAS CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 3 CAB OAU OAT CONECT OAU 2 CAA HOAU CONECT OAT 1 CAA CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HOAS 1 OAS CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HOAU 1 OAU END HET T24 51 HETNAM T24 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic ac HETNAM 2 T24 id FORMUL T24 C18 H30 O3 RESIDUE T25 53 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O3 C13 H12 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET T25 53 HETSYN T25 12R,13S-epoxy-9(Z)-octadecenoic acid HETNAM T25 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid FORMUL T25 C18 H32 O3 RESIDUE T26 55 CONECT OE2 1 CD CONECT CD 3 OE2 OE1 CG CONECT OE1 2 CD HE1 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CAU CA H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAS CAQ CONECT CAS 3 CAT CAR HAS CONECT CAQ 3 CAT CAO HAQ CONECT CAR 3 CAS CAP NAY CONECT CAO 3 CAQ CAP HAO CONECT CAP 3 CAR CAO HAP CONECT CAA 3 CAN CAC CAB CONECT CAN 4 CAA NAY HAN1 HAN2 CONECT NAY 3 CAR CAN HAY CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG SBH NAX CONECT SBH 1 CAL CONECT NAX 3 CAL CAK HAX CONECT CAK 3 CAI NAX OBE CONECT CA 4 CB C N HA CONECT OBE 1 CAK CONECT HE1 1 OE1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAX 1 NAX END HET T26 55 HETNAM T26 (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLI HETNAM 2 T26 DIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYL HETNAM 3 T26 AMINO]PENTANEDIOIC ACID FORMUL T26 C23 H21 N3 O6 S2 RESIDUE T27 46 CONECT C1 3 C6 C7 C2 CONECT N2 2 C9 C12 CONECT C3 3 C4 C2 C21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 N1 CONECT C7 4 C1 H7 H7A H7B CONECT C2 3 C1 C3 H2 CONECT C8 4 C5 H8 H8A H8B CONECT N1 3 C6 C11 HN1 CONECT C9 3 N2 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N1 C10 N3 CONECT N3 2 C11 C12 CONECT C12 3 N2 N3 N4 CONECT N4 3 C12 C16 HN4 CONECT C13 3 C14 C18 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N5 1 C19 CONECT C19 2 C13 N5 CONECT C20 3 C21 C22 H20 CONECT C21 3 C3 C20 H21 CONECT N6 1 C22 CONECT C22 2 C20 N6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET T27 46 HETSYN T27 Rilipivirine HETNAM T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino HETNAM 2 T27 )pyrimidin-2-yl]amino}benzonitrile FORMUL T27 C22 H18 N6 RESIDUE T28 33 CONECT BR1 1 C12 CONECT C12 3 BR1 C6 C17 CONECT C6 3 C12 C2 H6 CONECT C2 3 C6 C5 C1 CONECT C5 3 C2 C11 N9 CONECT C11 3 C5 C17 H11 CONECT C17 3 C12 C11 H17 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 N9 C10 CONECT N9 3 C5 C4 H1 CONECT C3 3 C1 N8 C7 CONECT N8 2 C3 C15 CONECT C15 3 N8 N20 N19 CONECT N20 3 C15 H201 H202 CONECT N19 2 C15 C13 CONECT C13 3 N19 C7 H13 CONECT C7 3 C3 C13 C14 CONECT C14 4 C7 C16 H142 H141 CONECT C16 4 C14 C10 H162 H161 CONECT C10 4 C4 C16 H102 H101 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H1 1 N9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H102 1 C10 CONECT H101 1 C10 END HET T28 33 HETNAM T28 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohept HETNAM 2 T28 a[1,2-b]indol-2-amine FORMUL T28 C15 H13 Br1 N4 RESIDUE T29 68 CONECT N1A 2 C1 HN1 CONECT N1B 3 C1 HN11 HN12 CONECT C1 3 N1A N1B S2 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 B N7 H6 CONECT B 3 C6 O1A O1B CONECT O1A 2 B HO1A CONECT O1B 2 B HO1B CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C9A N10 H9 CONECT C9A 4 C9 C9B H9A1 H9A2 CONECT C9B 4 C9A C9C H9B1 H9B2 CONECT C9C 4 C9B N10 H9C1 H9C2 CONECT N10 3 C9 C9C C11 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 C21 H131 H132 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N14 3 C12 C15 HN4 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HN1 1 N1A CONECT HN11 1 N1B CONECT HN12 1 N1B CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN4 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET T29 68 HETNAM T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR) FORMUL T29 C22 H34 B1 N5 O5 S1 RESIDUE T2A 50 CONECT N1 3 C6 N2 C9 CONECT C5 3 C6 N4 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 N8 C16 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C19 O28 CONECT C21 3 C20 C22 O26 CONECT C22 3 C21 C23 O24 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N17 CONECT N4 2 C5 C3 CONECT N8 2 C7 C9 CONECT C9 3 N1 C10 N8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C7 H16 H16A H16B CONECT N17 3 C3 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT O24 2 C22 C25 CONECT C25 4 O24 H25 H25A H25B CONECT O26 2 C21 C27 CONECT C27 4 O26 H27 H27A H27B CONECT O28 2 C20 C29 CONECT C29 4 O28 H29 H29A H29B CONECT H5 1 C5 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET T2A 50 HETNAM T2A 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1 HETNAM 2 T2A -f][1,2,4]triazin-2-amine FORMUL T2A C21 H21 N5 O3 RESIDUE T2D 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 S8 C11 CONECT S8 4 N7 N9 O13 O14 CONECT N9 3 S8 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 4 N7 C10 H111 H112 CONECT O12 1 C10 CONECT O13 1 S8 CONECT O14 1 S8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 END HET T2D 22 HETNAM T2D 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE FORMUL T2D C8 H8 N2 O3 S1 RESIDUE T2M 25 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 N3 C11 CONECT N3 3 N2 C4 HN3 CONECT C4 3 N3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C7 CONECT C7 4 O6 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 2 N2 N12 CONECT N12 1 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET T2M 25 HETNAM T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE FORMUL T2M C7 H13 N3 O2 RESIDUE T2P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H33 1 O33 xxCONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T2P 50 HETNAM T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T2P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T2P N PHOSPHATE FORMUL T2P C13 H21 N4 O11 P1 RESIDUE T2S 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET T2S 36 HETNAM T2S THYMIDINE-5'-DITHIOPHOSPHORATE FORMUL T2S C10 H15 N2 O6 P1 S2 RESIDUE T2T 80 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C4 3 N3 C5 O4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT O5' 2 P C5' CONECT C5' 4 O5' C4X H5' H5'' CONECT C4X 4 C5' O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X N1B C2X H1X CONECT N1B 3 C1X C6B C2B CONECT C6B 3 N1B C5B H6B CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B H3B CONECT C4B 3 N3B O4B C5B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B CAB CONECT CAB 4 C5B HAB1 HAB2 HAB3 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C4X C2X CH2 H3X CONECT CH2 4 C3X CP HH21 HH22 CONECT CP 4 CH2 C2P CX H1P CONECT C2P 4 CP H2P1 H2P2 H2P3 CONECT CX 3 CP OX N5X CONECT OX 1 CX CONECT N5X 3 CX C5X H5X CONECT C5X 4 N5X C4' H5X1 H5X2 CONECT C4' 4 C5X O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CH3 CONECT CH3 4 O2' HH31 HH32 HH33 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H6B 1 C6B CONECT H3B 1 N3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X 1 C3X CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT H1P 1 CP CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H5X 1 N5X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET T2T 80 HETNAM T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METH HETNAM 2 T2T OXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL HETNAM 3 T2T )TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPY HETNAM 4 T2T L]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL) HETNAM 5 T2T TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL T2T C25 H36 N5 O13 P1 RESIDUE T3 35 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 HC3 CONECT C4 3 C2 C6 HC4 CONECT C5 3 C3 C7 I1 CONECT C6 3 C4 C8 I2 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 I3 CONECT C10 3 C8 C12 HC10 CONECT C11 3 C1 C9 HC11 CONECT C12 3 C2 C10 HC12 CONECT C13 4 C1 C15 H131 H132 CONECT C15 4 C13 C17 N1 HC15 CONECT C17 3 C15 O3 O4 CONECT I1 1 C5 CONECT I2 1 C6 CONECT I3 1 C9 CONECT N1 3 C15 HN11 HN12 CONECT O1 2 C8 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC10 1 C10 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET T3 35 HETSYN T3 T3; THYROID HORMONE; LIOTHYRONINE HETNAM T3 3,5,3'TRIIODOTHYRONINE FORMUL T3 C15 H12 I3 N1 O4 RESIDUE T30 48 CONECT F21 1 C18 CONECT C18 3 F21 C14 C13 CONECT C14 3 C18 C9 H14 CONECT C9 3 C14 C3 H9 CONECT C13 3 C18 C8 H13 CONECT C8 3 C13 C3 H8 CONECT C3 3 C9 C8 C1 CONECT C1 4 C3 C4 C5 C2 CONECT C4 4 C1 C5 H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT C2 3 C1 N6 N7 CONECT N6 3 C2 C11 C10 CONECT C11 4 N6 C16 C17 H11 CONECT C16 4 C11 H16 H16A H16B CONECT C17 4 C11 H17 H17A H17B CONECT N7 2 C2 N12 CONECT N12 2 N7 C10 CONECT C10 3 N6 N12 C15 CONECT C15 3 C10 C19 C20 CONECT C19 3 C15 C22 H19 CONECT C22 3 C19 C24 H22 CONECT C20 3 C15 C23 H20 CONECT C23 3 C20 C24 H23 CONECT C24 3 C22 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 F29 F27 F28 CONECT F29 1 C26 CONECT F27 1 C26 CONECT F28 1 C26 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H23 1 C23 END HET T30 48 HETNAM T30 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[ HETNAM 2 T30 4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole FORMUL T30 C21 H19 F4 N3 O1 RESIDUE T31 34 CONECT O3P 1 P CONECT P 4 O3P S O1P O5' CONECT S 2 P HS CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HS 1 S xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET T31 34 HETNAM T31 THYMIDINE 5'-MONOTHIOPHOSPHATE FORMUL T31 C9 H13 N2 O8 P1 S1 RESIDUE T32 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 C' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C' 4 C4' C1' CM' H' CONECT CM' 4 C' HM'1 HM'2 HM'3 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H' 1 C' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' END HET T32 41 HETNAM T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T32 C12 H19 N2 O7 P1 RESIDUE T33 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 I3 C4 CONECT I3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN81 HN82 CONECT C9 3 C8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT C1' 3 O4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' I3' C4' CONECT I3' 1 C3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO'4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O10 CONECT H2' 1 C2' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET T33 35 HETNAM T33 3,3'-DEIODO-THYROXINE FORMUL T33 C15 H13 I2 N1 O4 RESIDUE T36 35 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 END HET T36 35 HETNAM T36 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE FORMUL T36 C10 H15 N2 O7 P1 RESIDUE T37 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' HN31 HN32 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 END HET T37 37 HETNAM T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T37 C10 H16 N3 O7 P1 RESIDUE T38 47 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' OC' HA'1 HA'2 CONECT CB' 4 OC' CD' HB'1 HB'2 CONECT OC' 2 CA' CB' CONECT CD' 4 CB' HD'1 HD'2 HD'3 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET T38 47 HETNAM T38 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE FORMUL T38 C13 H21 N2 O10 P1 RESIDUE T39 47 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H7 CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HCA2 HCA1 CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OC' 2 CD' CB' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 CONECT HCA2 1 CA' CONECT HCA1 1 CA' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HCB1 1 CB' CONECT HCB2 1 CB' xxCONECT HOP3 1 OP3 END HET T39 47 HETNAM T39 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE FORMUL T39 C13 H21 N2 O10 P1 RESIDUE T3A 32 CONECT S1 4 O1 O2 O3 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 HO5 CONECT C6 4 C4 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 C4 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET T3A 32 HETNAM T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC AC HETNAM 2 T3A ID FORMUL T3A C7 H17 N1 O6 S1 RESIDUE T3C 54 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 H02 CONECT C03 3 N02 N04 S30 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S30 CONECT C08 3 C07 N09 C27 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N25 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C24 CONECT N17 3 C16 C18 C23 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 N17 C22 H231 H232 CONECT C24 3 C12 C16 H24 CONECT N25 2 C10 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C08 C26 C28 CONECT C28 2 C27 N29 CONECT N29 1 C28 CONECT S30 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 C26 END HET T3C 54 HETNAM T3C 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(m HETNAM 2 T3C ethylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile FORMUL T3C C21 H24 N8 S1 RESIDUE T3E 42 CONECT C7A 4 N6A H7A1 H7A2 H7A3 CONECT N6A 3 C7A C3A H6A CONECT C3A 3 N6A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C8A C5A CONECT C8A 4 C1A H8A1 H8A2 H8A3 CONECT C5A 3 C1A C4 S4A CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N7 N1 CONECT N7 3 C2 C1B H7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B S7B C4B CONECT S7B 4 C3B O8B N9B O1B CONECT O8B 1 S7B CONECT N9B 3 S7B H9B1 H9B2 CONECT O1B 1 S7B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C8 CONECT C8 2 C5 N9 CONECT N9 1 C8 CONECT S4A 2 C3A C5A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A 1 N6A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H7 1 N7 CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H4B 1 C4B CONECT H9B1 1 N9B CONECT H9B2 1 N9B CONECT H5B 1 C5B CONECT H6 1 C6 END HET T3E 42 HETNAM T3E 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-y HETNAM 2 T3E l]pyrimidin-2-yl]amino]benzenesulfonamide FORMUL T3E C16 H15 N7 O2 S2 RESIDUE T3F 62 CONECT O2B 2 PB HO2B CONECT PB 4 O2B O1B O3B O3A CONECT O1B 1 PB CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H1Q CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H5Q CONECT C6Q 4 C5Q H6Q H6QA H6QB CONECT C2Q 4 C1Q O2Q C3Q H2Q CONECT O2Q 2 C2Q HO2Q CONECT C3Q 4 C2Q N3Q C4Q H3Q CONECT N3Q 3 C3Q HN3Q HN3A CONECT C4Q 4 C5Q C3Q O4Q H4Q CONECT O4Q 2 C4Q HO4Q CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 xxCONECT HO2B 1 O2B CONECT H1Q 1 C1Q CONECT H5Q 1 C5Q CONECT H6Q 1 C6Q CONECT H6QA 1 C6Q CONECT H6QB 1 C6Q CONECT H2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H3Q 1 C3Q CONECT HN3Q 1 N3Q CONECT HN3A 1 N3Q CONECT H4Q 1 C4Q CONECT HO4Q 1 O4Q xxCONECT HO1A 1 O1A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET T3F 62 HETSYN T3F thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminogal HETSYN 2 T3F actose HETNAM T3F (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][ HETNAM 2 T3F hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyr HETNAM 3 T3F imidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen ph HETNAM 4 T3F osphate FORMUL T3F C16 H27 N3 O14 P2 RESIDUE T3M 47 CONECT O26 2 C24 H26 CONECT C24 3 O26 O25 C23 CONECT O25 1 C24 CONECT C23 3 C24 C22 C27 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C27 3 C23 C28 H27 CONECT C28 3 C27 C20 H28 CONECT C20 3 C21 C28 C19 CONECT C19 3 C20 N14 C17 CONECT N14 2 C19 C13 CONECT C17 3 C19 N18 N16 CONECT N18 3 C17 H181 H182 CONECT N16 2 C17 C15 CONECT C15 3 N16 C13 H15 CONECT C13 3 N14 C15 C12 CONECT C12 3 C13 C4 C11 CONECT C4 3 C12 C3 H4 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 O9 C5 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT C5 3 C8 O6 C3 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C3 3 C4 C5 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11C H12C H13C CONECT H26 1 O26 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET T3M 47 HETNAM T3M 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzo HETNAM 2 T3M ic acid FORMUL T3M C20 H19 N3 O5 RESIDUE T3O 41 CONECT CAN 4 CAD CAP HAN1 HAN2 CONECT CAD 4 CAN CAI CAB HAD CONECT CAI 3 CAD CAL CAO CONECT CAL 4 CAI HAL1 HAL2 HAL3 CONECT CAO 3 CAI CAM HAO CONECT CAM 4 CAO CAP HAM1 HAM2 CONECT CAP 4 CAN CAM CAK HAP CONECT CAK 4 CAP CAF CAQ OAR CONECT CAF 4 CAK HAF1 HAF2 HAF3 CONECT CAQ 4 CAK HAQ1 HAQ2 HAQ3 CONECT OAR 2 CAK CAB CONECT CAB 4 CAD OAR CAA HAB CONECT CAA 3 CAB CAC CAE CONECT CAC 3 CAA CAH HAC CONECT CAH 3 CAC CAJ HAH CONECT CAJ 3 CAH OAS CAG CONECT OAS 2 CAJ HOAS CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAA CAG HAE CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 CAD CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAO 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP 1 CAP CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HOAS 1 OAS CONECT HAG 1 CAG CONECT HAE 1 CAE END HET T3O 41 HETNAM T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7- HETNAM 2 T3O EN-2-YL]PHENOL FORMUL T3O C17 H22 O2 RESIDUE T3P 36 CONECT P 4 OP1 OP2 OP3 O3' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET T3P 36 HETSYN T3P ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE HETNAM T3P THYMIDINE-3'-PHOSPHATE FORMUL T3P C10 H15 N2 O8 P1 RESIDUE T3Q 62 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1Q CONECT O4Q 2 C4Q HO4Q CONECT C4Q 4 O4Q C5Q C3Q H4Q CONECT C5Q 4 C4Q O5Q C6Q H5Q CONECT O5Q 2 C5Q C1Q CONECT C6Q 4 C5Q H6Q H6QA H6QB CONECT C3Q 4 C4Q N3Q C2Q H3Q CONECT N3Q 3 C3Q HN3Q HN3A CONECT C2Q 4 C3Q O2Q C1Q H2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 O3B O5Q C2Q H1Q CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B CONECT HO4Q 1 O4Q CONECT H4Q 1 C4Q CONECT H5Q 1 C5Q CONECT H6Q 1 C6Q CONECT H6QA 1 C6Q CONECT H6QB 1 C6Q CONECT H3Q 1 C3Q CONECT HN3Q 1 N3Q CONECT HN3A 1 N3Q CONECT H2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q 1 C1Q END HET T3Q 62 HETSYN T3Q thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminoglu HETSYN 2 T3Q cose HETNAM T3Q [(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] HETNAM 2 T3Q [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopy HETNAM 3 T3Q rimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen p HETNAM 4 T3Q hosphate FORMUL T3Q C16 H27 N3 O14 P2 RESIDUE T3S 45 CONECT C21 4 C22 N26 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C21 C25 C5' CONECT C5' 4 N26 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HN3 1 N3 END HET T3S 45 HETNAM T3S 5'-deoxy-5'-piperidin-1-ylthymidine FORMUL T3S C15 H23 N3 O4 RESIDUE T3Y 72 CONECT O3 2 S1 HO3 CONECT S1 4 O3 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C24 C2 CONECT C24 3 C1 C23 H24 CONECT C23 3 C24 C22 C25 CONECT C22 4 C23 C21 H22 H22A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C25 C4 CONECT C25 3 C23 C3 O13 CONECT O13 2 C25 HO13 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S2 C8 CONECT S2 4 C7 O4 O5 O6 CONECT O4 1 S2 CONECT O5 2 S2 HO5 CONECT O6 1 S2 CONECT C8 3 C7 C9 H8 CONECT C28 3 C5 O16 C9 CONECT O16 2 C28 HO16 CONECT C9 3 C8 C28 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 C27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S3 C14 CONECT S3 4 C13 O7 O8 O9 CONECT O7 1 S3 CONECT O8 2 S3 HO8 CONECT O9 1 S3 CONECT C14 3 C13 C15 H14 CONECT C27 3 C11 O15 C15 CONECT O15 2 C27 HO15 CONECT C15 3 C14 C27 C16 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C26 3 C17 O14 C21 CONECT O14 2 C26 HO14 CONECT C21 3 C22 C26 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 S4 CONECT S4 4 C19 O11 O10 O12 CONECT O11 1 S4 CONECT O10 2 S4 HO10 CONECT O12 1 S4 CONECT HO3 1 O3 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H2 1 C2 CONECT HO13 1 O13 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT HO16 1 O16 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT HO14 1 O14 CONECT H20 1 C20 CONECT HO10 1 O10 END HET T3Y 72 HETSYN T3Y 5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-t HETSYN 2 T3Y etrol HETNAM T3Y 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13 HETNAM 2 T3Y ~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26), HETNAM 3 T3Y 16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid FORMUL T3Y C28 H24 O16 S4 RESIDUE T41 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' C6' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HA CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT C6' 4 O2' H11 H12 H13 CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 C6' CONECT H12 1 C6' CONECT H13 1 C6' xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P END HET T41 40 HETNAM T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONO HETNAM 2 T41 PHOSPHATE FORMUL T41 C11 H17 N2 O9 P1 RESIDUE T42 81 CONECT C10 3 O10 C11 N9 CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT O7 1 C7 CONECT C7 3 O7 C8 N6 CONECT C8 3 C7 C8A N9 CONECT C8A 3 C8 C8B HA8 CONECT C8B 3 C8A C8C HB8 CONECT C8C 3 C8B N9 HC8 CONECT N9 3 C10 C8 C8C CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C7 C5 HN6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HA8 1 C8A CONECT HB8 1 C8B CONECT HC8 1 C8C CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 END HET T42 81 HETNAM T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID FORMUL T42 C30 H39 B1 N4 O7 RESIDUE T44 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O9 O10 CONECT C1' 3 C2' C6' O4 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' I3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' I5' CONECT C6' 3 C1' C5' H6' CONECT N8 3 C8 HN81 HN82 CONECT O4 2 C4 C1' CONECT O4' 2 C4' HO4' CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT I3 1 C3 CONECT I3' 1 C3' CONECT I5 1 C5 CONECT I5' 1 C5' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO4' 1 O4' CONECT HO1 1 O10 END HET T44 35 HETNAM T44 3,5,3',5'-TETRAIODO-L-THYRONINE FORMUL T44 C15 H11 I4 N1 O4 RESIDUE T45 14 CONECT O1 1 C3 CONECT C3 3 O1 O C2 CONECT O 2 C3 C4 CONECT C4 4 O H4C1 H4C2 H4C3 CONECT C2 3 C3 N3 C1 CONECT N3 2 C2 N2 CONECT N2 3 N3 N1 H2 CONECT N1 2 N2 C1 CONECT C1 3 C2 N1 H1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H1 1 C1 CONECT H2 1 N2 END HET T45 14 HETNAM T45 METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE FORMUL T45 C4 H5 N3 O2 RESIDUE T48 39 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 C H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C 4 C4' C1' O H CONECT C6 3 N1 C5 H6 CONECT O 2 C HB xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H 1 C CONECT H6 1 C6 CONECT HB 1 O END HET T48 39 HETNAM T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T48 C11 H17 N2 O8 P1 RESIDUE T49 36 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' S H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 S H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT S 2 C4' C1' xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 END HET T49 36 HETNAM T49 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T49 C10 H15 N2 O7 P1 S1 RESIDUE T4A 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 O9 CONECT C1' 3 C6' C2' O4 CONECT C6' 3 C1' C5' H6'1 CONECT C5' 3 C6' C4' I5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' I3' CONECT C2' 3 C1' C3' H2'1 CONECT I3 1 C3 CONECT I5 1 C5 CONECT I5' 1 C5' CONECT I3' 1 C3' CONECT O8 1 C8 CONECT O9 2 C8 HO91 CONECT O4 2 C4 C1' CONECT O4' 2 C4' H4'O CONECT H21 1 C2 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6'1 1 C6' CONECT H2'1 1 C2' CONECT HO91 1 O9 CONECT H4'O 1 O4' END HET T4A 30 HETNAM T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID FORMUL T4A C14 H8 I4 O4 RESIDUE T4B 62 CONECT C1 3 C C5 H1 CONECT C2 3 C3 C14 C6 CONECT C3 3 C2 C11 H3 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C H8 CONECT C9 4 C10 O2 H91 H92 CONECT C10 3 C9 O O1 CONECT C11 3 C3 C12 O2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C21 H151 H152 H153 CONECT C16 3 C19 C30 C17 CONECT C19 3 C16 C20 C18 CONECT C20 3 C19 C21 N CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C17 C28 H22 CONECT C24 3 C23 C25 H24 CONECT C27 3 C4 C18 C23 CONECT C30 3 C16 C29 H30 CONECT C 3 C1 C8 H CONECT C4 3 C27 C26 H4 CONECT C5 3 C1 C6 N CONECT C6 3 C2 C7 C5 CONECT O 2 C10 HO CONECT O1 1 C10 CONECT O2 2 C9 C11 CONECT C17 3 C16 C22 H17 CONECT N 3 C20 C5 N1 CONECT N1 2 N C18 CONECT C18 3 C19 C27 N1 CONECT C23 3 C24 C27 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C4 C25 H26 CONECT C28 3 C22 C29 H28 CONECT C29 3 C30 C28 H29 CONECT HO 1 O CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET T4B 62 HETNAM T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLY HETNAM 2 T4B L)OXY)ACETIC ACID FORMUL T4B C31 H26 N2 O3 RESIDUE T4E 32 CONECT N2 2 N1 C3 CONECT N1 2 N2 C6 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 N4 C13 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N3 CONECT C10 3 C11 C9 O1 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C7 H2 CONECT C7 3 C6 C12 C8 CONECT C8 3 C7 C9 H3 CONECT C9 3 C10 C8 CL1 CONECT C16 3 C17 C15 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C13 H6 CONECT C13 3 C5 C18 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 C16 C14 H8 CONECT N3 3 C3 H9 H10 CONECT CL1 1 C9 CONECT O1 2 C10 H11 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C8 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 O1 END HET T4E 32 HETNAM T4E 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol FORMUL T4E C15 H11 Cl1 N4 O1 RESIDUE T4G 36 CONECT N2 2 N1 C3 CONECT N1 2 N2 C6 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 N4 C14 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N3 CONECT N5 2 C10 C9 CONECT C10 3 N5 C11 C12 CONECT C11 3 C10 C7 H1 CONECT C7 3 C6 C11 C8 CONECT C8 3 C7 C9 H2 CONECT C9 3 N5 C8 C13 CONECT C17 3 C18 C16 H3 CONECT C18 3 C17 C19 H4 CONECT C19 3 C18 C14 H5 CONECT C14 3 C5 C19 C15 CONECT C15 3 C14 C16 H6 CONECT C16 3 C17 C15 H7 CONECT N3 3 C3 H8 H9 CONECT C13 4 C9 H10 H11 H12 CONECT C12 4 C10 H13 H14 H15 CONECT H1 1 C11 CONECT H2 1 C8 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 END HET T4G 36 HETNAM T4G 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-a HETNAM 2 T4G mine FORMUL T4G C16 H15 N5 RESIDUE T4K 85 CONECT N1L 2 C2L C6L CONECT C2L 3 N1L C2A C3L CONECT C2A 4 C2L H2A1 H2A2 H2A3 CONECT C3L 3 C2L O3L C4L CONECT O3L 2 C3L HO3L CONECT C4L 3 C3L C4A C5L CONECT C4A 3 C4L N4A H4A1 CONECT C5L 3 C4L C6L C5B CONECT C6L 3 N1L C5L H6L CONECT C5B 4 C5L OP4 H5B1 H5B2 CONECT OP4 2 C5B PL CONECT PL 4 OP4 OP1 OP2 OP3 CONECT OP1 1 PL CONECT OP2 2 PL HOP2 CONECT OP3 2 PL HOP3 CONECT C1G 4 C2G O5G O1G H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HO2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HO3G CONECT C4G 4 C3G N4A C5G H4G CONECT N4A 2 C4A C4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C1G C5G CONECT P2 4 O3P O4P OPP O1G CONECT O3P 2 P2 HO3P CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H1 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H61 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 HN31 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT O1G 2 C1G P2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3L 1 O3L CONECT H4A1 1 C4A CONECT H6L 1 C6L CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H61 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HN31 1 N31 END HET T4K 85 HETNAM T4K (2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL- HETNAM 2 T4K 5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-ME HETNAM 3 T4K THYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5 HETNAM 4 T4K -METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHY HETNAM 5 T4K DROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL T4K C24 H35 N4 O19 P3 RESIDUE T4P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H33 1 O33 xxCONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T4P 50 HETNAM T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T4P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T4P N PHOSPHATE FORMUL T4P C13 H21 N4 O11 P1 RESIDUE T4S 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 SE C5 CONECT SE 2 C4 HSE CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HSE 1 SE CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET T4S 36 HETNAM T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 T4S -4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE FORMUL T4S C10 H15 N2 O7 P1 Se1 RESIDUE T50 41 CONECT N1 3 C2 C8 C10 CONECT C2 3 N1 N3 C17 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 C4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 N3 C4 C8 CONECT C17 3 C2 C18 C22 CONECT C18 3 C17 C19 F1 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F2 CONECT F1 1 C18 CONECT F2 1 C22 CONECT C10 4 N1 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 F3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 F4 CONECT F3 1 C12 CONECT F4 1 C16 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET T50 41 HETNAM T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL- HETNAM 2 T50 1H-BENZIMIDAZOLE FORMUL T50 C21 H14 F4 N2 RESIDUE T55 32 CONECT CAD 4 CAE HAD1 HAD2 HAD3 CONECT CAE 4 CAD CAG CAF HAE CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK C HAL1 HAL2 CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT C 3 CAL O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF END HET T55 32 HETNAM T55 8-METHYLNONANOIC ACID FORMUL T55 C10 H20 O2 RESIDUE T5A 85 CONECT N1B 3 C6B C2B C1E CONECT C6B 3 N1B C5B HB6 CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B HN3 CONECT C4B 3 N3B O4B C5B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B C7B CONECT C7B 4 C5B HB71 HB72 HB73 CONECT C5E 4 C4E O5E HB51 HB52 CONECT C4E 4 C5E O4E C3E HB4 CONECT O4E 2 C4E C1E CONECT C1E 4 N1B O4E C2E HB1 CONECT C2E 4 C1E C3E HB21 HB22 CONECT C3E 4 C4E C2E O3E HB3 CONECT O3E 2 C3E HB'3 CONECT PA 4 O1A O2A O5E O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5E 2 C5E PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2X O3B CONECT O1B 1 PB CONECT O2X 2 PB HO2B CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC HO2C CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 2 PD HO1D CONECT O2D 1 PD CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5F CONECT O1E 2 PE HO1E CONECT O2E 1 PE CONECT O5F 2 PE C5F CONECT C5F 4 O5F C4F HA51 HA52 CONECT C4F 4 C5F O4F C3F HA4 CONECT O4F 2 C4F C1F CONECT C1F 4 O4F C2F N9A HA1 CONECT C2F 4 C1F O2F C3F HC2 CONECT O2F 2 C2F HO2 CONECT C3F 4 C4F C2F O3F HC3 CONECT O3F 2 C3F HA3 CONECT N9A 3 C1F C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A HA2 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HA61 HA62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A HA8 CONECT HB6 1 C6B CONECT HN3 1 N3B CONECT HB71 1 C7B CONECT HB72 1 C7B CONECT HB73 1 C7B CONECT HB51 1 C5E CONECT HB52 1 C5E CONECT HB4 1 C4E CONECT HB1 1 C1E CONECT HB21 1 C2E CONECT HB22 1 C2E CONECT HB3 1 C3E CONECT HB'3 1 O3E xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2X xxCONECT HO2C 1 O2C xxCONECT HO1D 1 O1D xxCONECT HO1E 1 O1E CONECT HA51 1 C5F CONECT HA52 1 C5F CONECT HA4 1 C4F CONECT HA1 1 C1F CONECT HC2 1 C2F CONECT HO2 1 O2F CONECT HC3 1 C3F CONECT HA3 1 O3F CONECT HA2 1 C2A CONECT HA61 1 N6A CONECT HA62 1 N6A CONECT HA8 1 C8A END HET T5A 85 HETNAM T5A P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE FORMUL T5A C20 H30 N7 O23 P5 RESIDUE T5C 89 CONECT O36 1 S35 CONECT S35 4 O36 O37 O38 C13 CONECT O37 2 S35 H37 CONECT O38 1 S35 CONECT C13 4 S35 C12 H131 H132 CONECT C12 4 C13 N1 H121 H122 CONECT N1 3 C12 C9 C2 CONECT C9 3 N1 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 S39 C5 CONECT S39 4 C6 O41 O40 O42 CONECT O41 1 S39 CONECT O40 2 S39 H40 CONECT O42 1 S39 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT C3 4 C4 C11 C10 C2 CONECT C11 4 C3 H111 H112 H113 CONECT C10 4 C3 H101 H102 H103 CONECT C2 3 N1 C3 C14 CONECT C14 3 C2 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C34 C18 CONECT C34 4 C17 H341 H342 H343 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C22 H201 CONECT C22 3 C20 C23 N21 CONECT C23 4 C22 C31 C30 C24 CONECT C31 4 C23 H311 H312 H313 CONECT C30 4 C23 H301 H302 H303 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 S47 C27 CONECT S47 4 C26 O48 O50 O49 CONECT O48 1 S47 CONECT O50 2 S47 H50 CONECT O49 1 S47 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N21 CONECT N21 3 C22 C29 C32 CONECT C32 4 N21 C33 H321 H322 CONECT C33 4 C32 S43 H331 H332 CONECT S43 4 C33 O46 O44 O45 CONECT O46 1 S43 CONECT O44 1 S43 CONECT O45 2 S43 H45 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 O37 CONECT H40 1 O40 CONECT H45 1 O45 CONECT H50 1 O50 END HET T5C 89 HETSYN T5C TETRASULFOCYANINE HETNAM T5C 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHY HETNAM 2 T5C L)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5- HETNAM 3 T5C TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-IN HETNAM 4 T5C DOLIUM FORMUL T5C C32 H39 N2 O12 S4 1+ RESIDUE T5E 146 CONECT CAD 4 NCH HDA HDAA HDAB CONECT CAA 4 NCE HAA HAAA HAAB CONECT CAB 4 NCF HAB HABA HABB CONECT CAC 4 NCG HAC HACA HACB CONECT OAE 1 CBU CONECT OAF 1 CBV CONECT OAG 1 CBW CONECT OAH 1 CBX CONECT CAI 3 CBT CBY HAI CONECT CAJ 3 CBS CBZ HAJ CONECT CAK 4 CAM CAS HAK HAKA CONECT CAL 4 CAN CAT HAL HALA CONECT CAM 4 CAK CAU HAM HAMA CONECT CAN 4 CAL CAV HAN HANA CONECT CAO 4 CAQ CAW HAO HAOA CONECT CAP 4 CAR CAX HAP HAPA CONECT CAQ 4 CAO CBO HAQ HAQA CONECT CAR 4 CAP CBP HAR HARA CONECT CAS 4 CAK NBQ HAS HASA CONECT CAT 4 CAL NBR HAT HATA CONECT CAU 4 CAM NCI HAU HAUA CONECT CAV 4 CAN NCJ HAV HAVA CONECT CAW 4 CAO NCK HAW HAWA CONECT CAX 4 CAP NCL HAX HAXA CONECT CAY 4 CBG NCE HAY HAYA CONECT CAZ 4 CBH NCE HAZ HAZA CONECT CBA 4 CBI NCF HBA HBAA CONECT CBB 4 CBJ NCF HBB HBBA CONECT CBC 4 CBK NCG HBC HBCA CONECT CBD 4 CBL NCG HBD HBDA CONECT CBE 4 CBM NCH HBE HBEA CONECT CBF 4 CBN NCH HBF HBFA CONECT CBG 4 CAY NCI HBG HBGA CONECT CBH 4 CAZ NCI HBH HBHA CONECT CBI 4 CBA NCJ HBI HBIA CONECT CBJ 4 CBB NCJ HBJ HBJA CONECT CBK 4 CBC NCK HBK HBKA CONECT CBL 4 CBD NCK HBL HBLA CONECT CBM 4 CBE NCL HBM HBMA CONECT CBN 4 CBF NCL HBN HBNA CONECT CBO 4 CAQ NCM HBO HBOA CONECT CBP 4 CAR NCN HBP HBPA CONECT NBQ 3 CAS CBS HNBQ CONECT NBR 3 CAT CBT HNBR CONECT CBS 3 CAJ NBQ CCA CONECT CBT 3 CAI NBR CCB CONECT CBU 3 OAE CBY NCM CONECT CBV 3 OAF CBZ NCN CONECT CBW 3 OAG CCA NCM CONECT CBX 3 OAH CCB NCN CONECT CBY 3 CAI CBU CCC CONECT CBZ 3 CAJ CBV CCD CONECT CCA 3 CBS CBW CCC CONECT CCB 3 CBT CBX CCD CONECT CCC 3 CBY CCA CCD CONECT CCD 3 CBZ CCB CCC CONECT NCE 3 CAA CAY CAZ CONECT NCF 3 CAB CBA CBB CONECT NCG 3 CAC CBC CBD CONECT NCH 3 CAD CBE CBF CONECT NCI 3 CAU CBG CBH CONECT NCJ 3 CAV CBI CBJ CONECT NCK 3 CAW CBK CBL CONECT NCL 3 CAX CBM CBN CONECT NCM 3 CBO CBU CBW CONECT NCN 3 CBP CBV CBX CONECT HDA 1 CAD CONECT HDAA 1 CAD CONECT HDAB 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HNBQ 1 NBQ CONECT HNBR 1 NBR END HET T5E 146 HETSYN T5E BMSG-SH2 HETNAM T5E 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4- HETNAM 2 T5E methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenant HETNAM 3 T5E hroline-1,3,6,8(2H,7H)-tetrone FORMUL T5E C50 H80 N12 O4 RESIDUE T5M 43 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 C19 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 H171 H172 CONECT C18 3 C6 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C19 4 C2 H191 H192 H193 CONECT C21 3 C4 C20 O22 CONECT O22 2 C21 H22 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H18 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 O22 END HET T5M 43 HETNAM T5M 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PH HETNAM 2 T5M ENOL FORMUL T5M C19 H21 N1 O2 RESIDUE T5O 37 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 C7 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7 4 O5 HC7 HC7A HC7B CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HC7 1 C7 CONECT HC7A 1 C7 CONECT HC7B 1 C7 CONECT HN3 1 N3 CONECT OP1 1 P END HET T5O 37 HETSYN T5O 5-methoxy-2'-deoxyuridine-5'-phosphate HETNAM T5O 2'-deoxy-5-methoxyuridine 5'-(dihydrogen phosphate) FORMUL T5O C10 H15 N2 O9 P1 RESIDUE T5P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H33 1 O33 xxCONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T5P 50 HETNAM T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T5P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T5P N PHOSPHATE FORMUL T5P C13 H21 N4 O11 P1 RESIDUE T5S 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 SE CONECT SE 2 C5 CH3 CONECT CH3 4 SE HH3 HH3A HH3B CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET T5S 37 HETNAM T5S 2'-deoxy-5-(methylselanyl)uridine 5'-phosphate FORMUL T5S C10 H15 N2 O8 P1 Se1 RESIDUE T5X 70 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O7 CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 CX2 N3 CONECT CX2 4 C2 CX3 CX1 OX2 CONECT CX3 4 CX2 CX4 OX3 HX3 CONECT CX4 4 CX3 CX5 OX4 HX4 CONECT CX5 4 CX4 OX5 HX51 HX52 CONECT OX5 2 CX5 PX CONECT PX 4 OX5 OX7 OX6 OX8 CONECT OX7 1 PX CONECT OX6 2 PX HOX6 CONECT OX8 2 PX HOX8 CONECT OX4 2 CX4 HOX4 CONECT OX3 2 CX3 HOX3 CONECT CX1 4 CX2 OX1 HX11 HX12 CONECT OX1 2 CX1 HOX1 CONECT OX2 2 CX2 HOX2 CONECT N3 3 C2 C4 C7, CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 3 C7, C4, C6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, H4,1 H4,2 CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, xxCONECT HO2A 1 O2A xxCONECT HO3B 1 O3B xxCONECT HO1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HX3 1 CX3 CONECT HX4 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 xxCONECT HOX6 1 OX6 xxCONECT HOX8 1 OX8 CONECT HOX4 1 OX4 CONECT HOX3 1 OX3 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HOX1 1 OX1 CONECT HOX2 1 OX2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H4,1 1 N4, CONECT H4,2 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6, 1 C6, END HET T5X 70 HETSYN T5X D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT HETNAM T5X 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[ HETNAM 2 T5X (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 3 T5X -1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol FORMUL T5X C17 H30 N4 O15 P3 S1 1+ RESIDUE T66 50 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET T66 50 HETNAM T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE FORMUL T66 C15 H25 N5 O5 RESIDUE T68 40 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 C9 C13 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 N3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N3 C12 H13 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET T68 40 HETNAM T68 N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranos HETNAM 2 T68 ylamine FORMUL T68 C13 H17 N3 O7 RESIDUE T6A 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C10 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 3 N6 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 C14 H12 CONECT C13 3 C12 ODA ODB CONECT ODA 1 C13 CONECT ODB 2 C13 H13 CONECT C14 4 C12 O14 C15 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 H151 H152 H153 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1 ODB CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET T6A 54 HETSYN T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHAT HETSYN 2 T6A E HETNAM T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE HETNAM 2 T6A -5'-MONOPHOSPHATE FORMUL T6A C15 H21 N6 O11 P1 RESIDUE T6C 13 CONECT CL2 1 C2 CONECT C2 3 CL2 C1 C3 CONECT C1 3 C2 C6 O1 CONECT C6 3 C1 CL6 C5 CONECT CL6 1 C6 CONECT O1 2 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C6 C4 H3 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 END HET T6C 13 HETNAM T6C 2,4,6-trichlorophenol FORMUL T6C C6 H3 Cl3 O1 RESIDUE T6E 44 CONECT C4 3 C5 N3 NBF CONECT C5 3 C4 C6 CBB CONECT C6 3 C5 N1 S CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NBF 3 C4 HBF1 HBF2 CONECT C2 3 N1 N3 H2 CONECT CBB 3 C5 CAZ C8 CONECT CAZ 3 CBB CAO CAN CONECT CAO 3 CAZ CAM HAO CONECT CAM 3 CAO CAX HAM CONECT CAN 3 CAZ CAL HAN CONECT CAL 3 CAN CAX HAL CONECT CAX 3 CAM CAL NAT CONECT NAT 3 CAX CAV HAT CONECT CAV 3 NAT OAD NAU CONECT OAD 1 CAV CONECT NAU 3 CAV CAY HAU CONECT CAY 3 NAU CAP CAJ CONECT CAP 3 CAY CBA HAP CONECT CAJ 3 CAY CAH F1 CONECT CAH 3 CAJ CAK HAH CONECT CAK 3 CAH CBA HAK CONECT CBA 3 CAP CAK CBG CONECT CBG 4 CBA FAF FAG FAE CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT FAE 1 CBG CONECT F1 1 CAJ CONECT S 2 C6 C8 CONECT C8 3 CBB S H8 CONECT HBF1 1 NBF CONECT HBF2 1 NBF CONECT H2 1 C2 CONECT H8 1 C8 CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAT 1 NAT CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAK 1 CAK END HET T6E 44 HETNAM T6E 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-f HETNAM 2 T6E luoro-5-(trifluoromethyl)phenyl]urea FORMUL T6E C20 H13 F4 N5 O1 S1 RESIDUE T6F 74 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O7 CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 CF2 N3 CONECT CF2 4 C2 OF2 CF1 CF3 CONECT OF2 2 CF2 HOF2 CONECT CF1 4 CF2 OF1 HF11 HF12 CONECT OF1 2 CF1 HOF1 CONECT CF3 4 CF2 OF3 CF4 HF3 CONECT OF3 2 CF3 HOF3 CONECT CF4 4 CF3 OF4 CF5 HF4 CONECT OF4 2 CF4 HOF4 CONECT CF5 4 CF4 OF5 CF6 HF5 CONECT OF5 2 CF5 HOF5 CONECT CF6 4 CF5 OF6 HF61 HF62 CONECT OF6 2 CF6 PF CONECT PF 4 OF6 OF8 OF7 OF9 CONECT OF8 1 PF CONECT OF7 2 PF HOF7 CONECT OF9 2 PF HOF9 CONECT N3 3 C2 C4 C7, CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 3 C7, C4, C6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, H4,1 H4,2 CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, xxCONECT HO2A 1 O2A xxCONECT HO3B 1 O3B xxCONECT HO1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOF2 1 OF2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HOF1 1 OF1 CONECT HF3 1 CF3 CONECT HOF3 1 OF3 CONECT HF4 1 CF4 CONECT HOF4 1 OF4 CONECT HF5 1 CF5 CONECT HOF5 1 OF5 CONECT HF61 1 CF6 CONECT HF62 1 CF6 xxCONECT HOF7 1 OF7 xxCONECT HOF9 1 OF9 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H4,1 1 N4, CONECT H4,2 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6, 1 C6, END HET T6F 74 HETSYN T6F D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT HETNAM T6F 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[ HETNAM 2 T6F (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 3 T6F -1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol FORMUL T6F C18 H32 N4 O16 P3 S1 1+ RESIDUE T6P 50 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O1 2 C1 C1P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1P 4 O1 C2P O5P HC1P CONECT C2P 4 C1P C3P O2P HC2P CONECT C3P 4 C2P C4P O3P HC3P CONECT C4P 4 C3P C5P O4P HC4P CONECT C5P 4 C4P C6P O5P HC5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C4P HO4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P P CONECT P 4 O6P O7P O8P O9P CONECT O7P 2 P HOP7 CONECT O8P 2 P HOP8 CONECT O9P 1 P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HC3P 1 C3P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P xxCONECT HOP7 1 O7P xxCONECT HOP8 1 O8P END HET T6P 50 HETNAM T6P TREHALOSE-6-PHOSPHATE FORMUL T6P C12 H23 O14 P1 RESIDUE T6Q 59 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 H02 CONECT C03 3 N02 N04 S33 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S33 CONECT C08 3 C07 N09 C30 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N28 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C27 CONECT N17 3 C16 C18 C26 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C25 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H231 H232 H233 CONECT O24 1 C22 CONECT C25 4 N21 C26 H251 H252 CONECT C26 4 N17 C25 H261 H262 CONECT C27 3 C12 C16 H27 CONECT N28 2 C10 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C08 C29 C31 CONECT C31 2 C30 N32 CONECT N32 1 C31 CONECT S33 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H29 1 C29 END HET T6Q 59 HETNAM T6Q 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4- HETNAM 2 T6Q methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-ca HETNAM 3 T6Q rbonitrile FORMUL T6Q C23 H26 N8 O1 S1 RESIDUE T74 76 CONECT C38 4 O37 H38 H38A H38B CONECT O37 2 C38 C25 CONECT C25 4 O37 C26 C27 C24 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 N5 H23 H23A CONECT N5 3 C23 C9 N6 CONECT C9 3 N5 C8 N3 CONECT C8 3 C9 C7 C4 CONECT C7 3 C8 N28 N6 CONECT N28 3 C7 C29 HN28 CONECT C29 3 N28 C34 C30 CONECT C34 3 C29 C36 C33 CONECT C36 4 C34 H36 H36A H36B CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 C35 CONECT C35 4 C30 H35 H35A H35B CONECT N6 2 N5 C7 CONECT C4 3 C8 N1 H4 CONECT N1 2 C4 C2 CONECT N3 2 C9 C2 CONECT C2 3 N1 N3 N10 CONECT N10 3 C2 C11 HN10 CONECT C11 3 N10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 N17 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N17 3 C14 C22 C18 CONECT C22 4 N17 C21 H22 H22A CONECT C21 4 C22 N20 H21 H21A CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C18 H19 H19A CONECT C18 4 N17 C19 H18 H18A CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN28 1 N28 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H4 1 C4 CONECT HN10 1 N10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 END HET T74 76 HETNAM T74 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N HETNAM 2 T74 ~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidi HETNAM 3 T74 ne-3,6-diamine FORMUL T74 C29 H38 N8 O1 RESIDUE T75 50 CONECT O24 1 C22 CONECT C22 3 O24 C23 N19 CONECT C23 3 C22 C29 C25 CONECT C29 3 C23 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C23 C26 H25 CONECT N19 3 C22 C8 H19 CONECT C8 3 N19 C7 N9 CONECT C7 3 C8 C6 H7 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 S4 C1 CONECT S4 2 C5 C3 CONECT C3 3 S4 C20 N2 CONECT C20 4 C3 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT N2 2 C3 C1 CONECT C1 3 C5 N2 C12 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C18 C13 CONECT C18 4 C14 H181 H182 H183 CONECT C13 3 C12 C14 H13 CONECT H19 1 N19 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET T75 50 HETSYN T75 N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRID HETSYN 2 T75 IN-2-YL}BENZAMIDE HETNAM T75 TAK-715 FORMUL T75 C24 H21 N3 O1 S1 RESIDUE T76 68 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL68 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C18 N21 H10 CONECT O11 1 C9 CONECT O12 2 C2 C43 CONECT C18 4 C10 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C10 C20 C29 CONECT C29 3 N21 C30 O44 CONECT C30 4 C29 N31 C45 H30 CONECT N31 3 C30 C32 H31 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C34 N38 H351 H352 CONECT N38 3 C35 C41 H38 CONECT C41 3 N38 O42 C43 CONECT O42 1 C41 CONECT C43 4 O12 C41 H431 H432 CONECT O44 1 C29 CONECT C45 4 C30 C47 C51 H45 CONECT C47 4 C45 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C45 C50 H511 H512 CONECT CL68 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H30 1 C30 CONECT H31 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 N38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H45 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 END HET T76 68 HETNAM T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OC HETNAM 2 T76 TAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZ HETNAM 3 T76 A-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE FORMUL T76 C25 H33 Cl1 N4 O5 RESIDUE T77 63 CONECT C34 4 N32 H1 H2 H3 CONECT N32 3 C34 C33 C31 CONECT C33 4 N32 H5 H6 H7 CONECT C31 4 N32 C30 H8 H9 CONECT C30 4 C31 O27 H10 H11 CONECT O27 2 C30 C24 CONECT C24 3 O27 C21 C20 CONECT C21 3 C24 C15 H12 CONECT C15 3 C21 C7 H13 CONECT C20 3 C24 C14 H14 CONECT C14 3 C20 C7 H15 CONECT C7 3 C15 C14 C3 CONECT C3 3 C7 N8 C1 CONECT N8 3 C3 C5 H16 CONECT C5 3 N8 N11 C2 CONECT N11 2 C5 C18 CONECT C18 3 N11 N13 H17 CONECT N13 2 C18 C6 CONECT C2 3 C5 C1 C6 CONECT C1 3 C3 C2 C4 CONECT C4 3 C1 C9 C10 CONECT C9 3 C4 C16 H18 CONECT C16 3 C9 C22 H19 CONECT C22 3 C16 C17 H20 CONECT C17 3 C22 C10 H21 CONECT C10 3 C4 C17 H22 CONECT C6 3 N13 C2 N12 CONECT N12 3 C6 C19 H23 CONECT C19 4 N12 C23 H24 H25 CONECT C23 4 C19 S25 S26 H26 CONECT S25 2 C23 C28 CONECT C28 4 S25 C29 H27 H28 CONECT C29 4 C28 S26 H29 H30 CONECT S26 2 C23 C29 CONECT H1 1 C34 CONECT H2 1 C34 CONECT H3 1 C34 CONECT H5 1 C33 CONECT H6 1 C33 CONECT H7 1 C33 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C21 CONECT H13 1 C15 CONECT H14 1 C20 CONECT H15 1 C14 CONECT H16 1 N8 CONECT H17 1 C18 CONECT H18 1 C9 CONECT H19 1 C16 CONECT H20 1 C22 CONECT H21 1 C17 CONECT H22 1 C10 CONECT H23 1 N12 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C23 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C29 END HET T77 63 HETNAM T77 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan- HETNAM 2 T77 2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL T77 C26 H29 N5 O1 S2 RESIDUE T7M 146 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O16 H8 CONECT C9 4 C8 O18 H9 H9A CONECT C10 3 C12 O16 O17 CONECT C11 3 O18 O19 C31 CONECT O11 1 P1 CONECT C12 4 C10 C13 H12 H12A CONECT O12 2 P1 HO12 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P1 C7 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT O16 2 C8 C10 CONECT C17 4 C16 C18 H17 H17A CONECT O17 1 C10 CONECT C18 3 C17 C19 H18 CONECT O18 2 C9 C11 CONECT C19 3 C18 C20 H19 CONECT O19 1 C11 CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C11 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT O41 2 P4 HO41 CONECT C42 4 C41 C43 H42 H42A CONECT O42 1 P4 CONECT C43 4 C42 C44 H43 H43A CONECT O43 2 P4 HO43 CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 H46 H46A H46B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 xxCONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 xxCONECT HO41 1 O41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 xxCONECT HO43 1 O43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 END HET T7M 146 HETSYN T7M Phosphatidylinositol-4-phosphate HETNAM T7M (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R HETNAM 2 T7M ,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl HETNAM 3 T7M ]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5 HETNAM 4 T7M ,8,11,14-tetraenoate FORMUL T7M C46 H82 O16 P2 RESIDUE T7Z 56 CONECT C01 4 N02 H011 H012 H013 CONECT N02 2 C01 C03 CONECT C03 3 N02 N04 S33 CONECT N04 3 C03 C05 H04 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S33 CONECT C08 3 C07 N09 C30 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N28 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 S15 C24 CONECT S15 4 C14 N16 O22 O23 CONECT N16 3 S15 C17 C21 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 N16 C20 H211 H212 CONECT O22 1 S15 CONECT O23 1 S15 CONECT C24 3 C14 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C24 C27 H26 CONECT C27 3 C12 C26 H27 CONECT N28 2 C10 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C08 C29 C31 CONECT C31 2 C30 N32 CONECT N32 1 C31 CONECT S33 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 N04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 END HET T7Z 56 HETNAM T7Z 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-me HETNAM 2 T7Z thyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5 HETNAM 3 T7Z -carbonitrile FORMUL T7Z C21 H23 N7 O3 S2 RESIDUE T80 94 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET T80 94 HETNAM T80 METHYLPENTA(OXYETHYL) HEPTADECANOATE FORMUL T80 C29 H58 O7 RESIDUE T87 70 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N 3 C5 C HN CONECT C 4 N C8 H1C H2C CONECT N3 2 C8 C7A CONECT C8 3 C N3 N9 CONECT N9 3 C8 C3A C14 CONECT C3A 3 N9 C7A C10 CONECT C7A 3 N3 C3A C13 CONECT C10 3 C3A C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 C16 CONECT C13 3 C7A C12 H13C CONECT C14 4 N9 H141 H142 H143 CONECT C9 4 C15 C16 HC91 HC92 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C12 C9 C15 C17 CONECT C17 3 C16 N4 C18 CONECT N4 2 C17 OH CONECT N5 2 C18 C22 CONECT C18 3 C17 N5 C19 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 N5 C21 H22 CONECT OH 2 N4 C23 CONECT C23 4 OH C24 H231 H232 CONECT C24 3 C23 O2 O3 CONECT O2 1 C24 CONECT O3 2 C24 C26 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 O3 C25 H261 H262 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET T87 70 HETNAM T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1 HETNAM 2 T87 H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLE HETNAM 3 T87 NEAMINOOXY]-ACETIC ACID ETHYL ESTER FORMUL T87 C29 H31 N7 O3 RESIDUE T8B 68 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 O5 CONECT C12 3 C11 O3 O4 CONECT O3 1 C12 CONECT O4 2 C12 C13 CONECT C13 4 O4 H8 H9 H10 CONECT O5 2 C11 C14 CONECT C14 3 O5 O6 C15 CONECT O6 1 C14 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 O7 C17 CONECT O7 2 C16 H11 CONECT C17 3 C7 C16 C18 CONECT C18 3 C17 O8 C20 CONECT O8 2 C18 C19 CONECT C19 4 O8 H12 H13 H14 CONECT C20 3 C5 C18 C21 CONECT C21 3 C20 O9 C23 CONECT O9 2 C21 C22 CONECT C22 4 O9 H15 H16 H17 CONECT C23 3 C3 C21 C24 CONECT C24 3 C23 O10 C25 CONECT O10 1 C24 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 O11 C27 CONECT O11 2 C26 H19 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H20 CONECT C29 3 C28 C30 H21 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C27 C31 O12 CONECT O12 2 C32 H24 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 O7 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C25 CONECT H19 1 O11 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 O12 END HET T8B 68 HETSYN T8B {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2 HETSYN 2 T8B -enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-na HETSYN 3 T8B phtho[2,3-g]isochromen-8-yl}acetic acid HETNAM T8B Thermorubin FORMUL T8B C32 H24 O12 RESIDUE T8N 21 CONECT OG1 1 CGC CONECT CGC 3 OG1 OG2 CG CONECT OG2 2 CGC C16 CONECT C16 4 OG2 H16 H16A H16B CONECT CG 4 CGC CB HG HGA CONECT CB 3 CG C2C CA CONECT C2C 3 CB OB2 OB1 CONECT OB2 2 C2C HOB2 CONECT OB1 1 C2C CONECT CA 3 CB C1C HA CONECT C1C 3 CA OA1 OA2 CONECT OA1 1 C1C CONECT OA2 2 C1C HOA2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HG 1 CG CONECT HGA 1 CG CONECT HOB2 1 OB2 CONECT HA 1 CA CONECT HOA2 1 OA2 END HET T8N 21 HETNAM T8N (2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid FORMUL T8N C7 H8 O6 RESIDUE T8T 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 S1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT S1A 2 PA HS1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HS1A 1 S1A xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET T8T 47 HETNAM T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) FORMUL T8T C10 H16 N5 O12 P3 S1 RESIDUE T8X 177 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C41 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C40 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H5 CONECT C5 4 C4 O5 C6 H6 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6A HO6 CONECT O6 2 C6 HAL CONECT C7 4 C8 HALA HAM HCUB CONECT C8 4 C7 C9 H103 H104 CONECT C9 4 C8 C10 HAN HANA CONECT C10 4 C9 C11 HAO HAOA CONECT C11 4 C10 C12 HAP HAPA CONECT C12 4 C11 C13 HAQ HAQA CONECT C13 4 C12 C14 HAR HARA CONECT C14 4 C13 C15 HAS HASA CONECT C15 4 C14 C16 HAT HATA CONECT C16 4 C15 C17 HAU HAUA CONECT C17 4 C16 C18 HAV HAVA CONECT C18 4 C17 C19 HAW HAWA CONECT C19 4 C18 C20 HAX HAXA CONECT C20 4 C19 C21 HAY HAYA CONECT C21 4 C20 C22 HAZ HAZA CONECT C22 3 O2 C21 O7 CONECT O7 1 C22 CONECT C23 4 C24 C49 HBC HBCA CONECT C24 4 C23 C25 HBD HBDA CONECT C25 4 C24 C26 HBE HBEA CONECT C26 4 C25 C27 HBF HBFA CONECT C27 4 C26 C28 HBG HBGA CONECT C28 4 C27 C29 HBH HBHA CONECT C29 4 C28 C30 HBI HBIA CONECT C30 4 C29 C31 HBJ HBJA CONECT C31 4 C30 C32 HBK HBKA CONECT C32 4 C31 C33 HBL HBLA CONECT C33 4 C32 C34 C54 HBM CONECT C34 4 C33 C35 HBN HBNA CONECT C35 4 C34 C36 C53 HBO CONECT C36 4 C35 C37 HBP HBPA CONECT C37 4 C36 C38 C48 HBQ CONECT C38 3 C37 C39 HCUA CONECT C39 3 C38 C40 C47 CONECT C40 3 O3 C39 O8 CONECT O8 1 C40 CONECT O9 2 C42 S1 CONECT O10 2 C43 HBR CONECT O11 2 C44 HBRA CONECT O12 2 C41 C45 CONECT O13 2 C46 HOBX CONECT C41 4 O1 O12 C42 HOBY CONECT C42 4 O9 C41 C43 HOCA CONECT C43 4 O10 C42 C44 HCB CONECT C44 4 O11 C43 C45 HCC CONECT C45 4 O12 C44 C46 HCD CONECT C46 4 O13 C45 HCE HCF CONECT C47 4 C39 HCG HCGA HCH CONECT C48 4 C37 HCHA HCHB HCI CONECT C49 4 C23 C50 HCIA HCIB CONECT C50 4 C49 C51 HCJ HCJA CONECT C51 4 C50 C52 HCK HCKA CONECT C52 4 C51 C55 HCL HCLA CONECT S1 4 O9 O14 O15 O16 CONECT O14 2 S1 HCM CONECT O15 1 S1 CONECT O16 1 S1 CONECT C53 4 C35 HCMA HOCO HCR CONECT C54 4 C33 HCRA HCRB HCS CONECT C55 4 C52 C56 HCSA HCSB CONECT C56 4 C55 HCT HCTA HCU CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C5 CONECT H6A 1 C6 CONECT HO6 1 C6 CONECT HAL 1 O6 CONECT HALA 1 C7 CONECT HAM 1 C7 CONECT HAN 1 C9 CONECT HANA 1 C9 CONECT HAO 1 C10 CONECT HAOA 1 C10 CONECT HAP 1 C11 CONECT HAPA 1 C11 CONECT HAQ 1 C12 CONECT HAQA 1 C12 CONECT HAR 1 C13 CONECT HARA 1 C13 CONECT HAS 1 C14 CONECT HASA 1 C14 CONECT HAT 1 C15 CONECT HATA 1 C15 CONECT HAU 1 C16 CONECT HAUA 1 C16 CONECT HAV 1 C17 CONECT HAVA 1 C17 CONECT HAW 1 C18 CONECT HAWA 1 C18 CONECT HAX 1 C19 CONECT HAXA 1 C19 CONECT HAY 1 C20 CONECT HAYA 1 C20 CONECT HAZ 1 C21 CONECT HAZA 1 C21 CONECT HBC 1 C23 CONECT HBCA 1 C23 CONECT HBD 1 C24 CONECT HBDA 1 C24 CONECT HBE 1 C25 CONECT HBEA 1 C25 CONECT HBF 1 C26 CONECT HBFA 1 C26 CONECT HBG 1 C27 CONECT HBGA 1 C27 CONECT HBH 1 C28 CONECT HBHA 1 C28 CONECT HBI 1 C29 CONECT HBIA 1 C29 CONECT HBJ 1 C30 CONECT HBJA 1 C30 CONECT HBK 1 C31 CONECT HBKA 1 C31 CONECT HBL 1 C32 CONECT HBLA 1 C32 CONECT HBM 1 C33 CONECT HBN 1 C34 CONECT HBNA 1 C34 CONECT HBO 1 C35 CONECT HBP 1 C36 CONECT HBPA 1 C36 CONECT HBQ 1 C37 CONECT HBR 1 O10 CONECT HBRA 1 O11 CONECT HOBX 1 O13 CONECT HOBY 1 C41 CONECT HOCA 1 C42 CONECT HCB 1 C43 CONECT HCC 1 C44 CONECT HCD 1 C45 CONECT HCE 1 C46 CONECT HCF 1 C46 CONECT HCG 1 C47 CONECT HCGA 1 C47 CONECT HCH 1 C47 CONECT HCHA 1 C48 CONECT HCHB 1 C48 CONECT HCI 1 C48 CONECT HCIA 1 C49 CONECT HCIB 1 C49 CONECT HCJ 1 C50 CONECT HCJA 1 C50 CONECT HCK 1 C51 CONECT HCKA 1 C51 CONECT HCL 1 C52 CONECT HCLA 1 C52 CONECT HCM 1 O14 CONECT HCMA 1 C53 CONECT HOCO 1 C53 CONECT HCR 1 C53 CONECT HCRA 1 C54 CONECT HCRB 1 C54 CONECT HCS 1 C54 CONECT HCSA 1 C55 CONECT HCSB 1 C55 CONECT HCT 1 C56 CONECT HCTA 1 C56 CONECT HCU 1 C56 CONECT HCUA 1 C38 CONECT HCUB 1 C7 CONECT H103 1 C8 CONECT H104 1 C8 END HET T8X 177 HETSYN T8X 2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracos HETSYN 2 T8X enoyl]-2'-sulfate-alpha-alpha'-D-trehalose HETNAM T8X 2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[ HETNAM 2 T8X (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alph HETNAM 3 T8X a-D-glucopyranoside FORMUL T8X C56 H104 O16 S1 RESIDUE T95 81 CONECT O12 1 C7 CONECT C7 3 O12 N8 C5 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C33 C29 CONECT C33 3 C9 C35 C32 CONECT C35 4 C33 H35 H35A H35B CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C9 C30 C34 CONECT C34 4 C29 H34 H34A H34B CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 C5 O10 N3 CONECT O10 2 C4 C11 CONECT C11 3 O10 C25 C21 CONECT C25 3 C11 O26 C24 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C11 C22 H21 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N13 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 N20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N20 3 C17 C40 C36 CONECT C40 4 N20 C39 H40 H40A CONECT C39 4 C40 N38 H39 H39A CONECT N38 3 C39 C37 C41 CONECT C37 4 N38 C36 H37 H37A CONECT C36 4 N20 C37 H36 H36A CONECT C41 4 N38 C42 H41 H41A CONECT C42 4 C41 O43 H42 H42A CONECT O43 2 C42 HO43 CONECT HN8 1 N8 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H6 1 C6 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN13 1 N13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO43 1 O43 END HET T95 81 HETNAM T95 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2- HETNAM 2 T95 hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-c HETNAM 3 T95 arboxamide FORMUL T95 C33 H38 N6 O4 RESIDUE T98 36 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 O1 C16 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 S1 O1 CONECT S1 1 C9 CONECT O1 2 C2 C9 CONECT C10 3 C5 C11 N2 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C15 CONECT N2 3 C10 C13 C14 CONECT C14 4 N2 H141 H142 H143 CONECT C15 2 C13 N3 CONECT N3 1 C15 CONECT C16 4 C2 H161 H162 H163 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET T98 36 HETSYN T98 TANAPROGET HETNAM T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN- HETNAM 2 T98 6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE FORMUL T98 C16 H15 N3 O1 S1 RESIDUE T9N 38 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 H02 CONECT C03 3 N02 N04 S24 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S24 CONECT C08 3 C07 N09 C21 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N19 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 C16 CONECT O15 2 C14 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT N19 2 C10 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C08 C20 C22 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT S24 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H15 1 O15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 END HET T9N 38 HETNAM T9N 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)- HETNAM 2 T9N 1,3-thiazol-5-yl]pyrimidine-5-carbonitrile FORMUL T9N C16 H14 N6 O1 S1 RESIDUE T9T 34 CONECT C1 3 C2 C3 SN7 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT SN7 3 C1 C8 C14 CONECT C8 3 SN7 C11 C13 CONECT C9 3 C10 C11 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C8 C9 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 SN7 C16 C19 CONECT C15 3 C16 C17 H15 CONECT C16 3 C14 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET T9T 34 HETNAM T9T triphenylstannanyl FORMUL T9T C18 H15 Sn1 RESIDUE TA0 1 END HET TA0 1 HETNAM TA0 Tantalum FORMUL TA0 Ta1 RESIDUE TA1 113 CONECT O01 2 C01 H011 CONECT C01 4 O01 C02 C43 C45 CONECT C02 4 C01 O02 C10 H021 CONECT O02 2 C02 C03 CONECT C03 3 O02 O03 C04 CONECT O03 1 C03 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 HC71 CONECT C08 3 C07 C09 H081 CONECT C09 3 C04 C08 H091 CONECT C10 4 C02 C11 C18 H101 CONECT C11 4 C10 O04 C14 C15 CONECT O04 2 C11 C12 CONECT C12 3 O04 O05 C13 CONECT O05 1 C12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C11 O06 H141 H142 CONECT O06 2 C14 C15 CONECT C15 4 C11 O06 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O07 C18 H171 CONECT O07 2 C17 H071 CONECT C18 4 C10 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O08 C21 CONECT O08 1 C20 CONECT C21 4 C20 O09 C24 H211 CONECT O09 2 C21 C22 CONECT C22 3 O09 O10 C23 CONECT O10 1 C22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C21 C25 C45 CONECT C25 3 C24 C26 C44 CONECT C26 4 C25 O11 C43 H261 CONECT O11 2 C26 C27 CONECT C27 3 O11 O12 C28 CONECT O12 1 C27 CONECT C28 4 C27 O13 C29 H281 CONECT O13 2 C28 HO11 CONECT C29 4 C28 N01 C37 H291 CONECT N01 3 C29 C30 HN01 CONECT C30 3 N01 O14 C31 CONECT O14 1 C30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 C36 H351 CONECT C36 3 C31 C35 H361 CONECT C37 3 C29 C38 C42 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C40 C42 H411 CONECT C42 3 C37 C41 H421 CONECT C43 4 C01 C26 H431 H432 CONECT C44 4 C25 H441 H442 H443 CONECT C45 4 C01 C24 C46 C47 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 C45 H471 H472 H473 CONECT H011 1 O01 CONECT H021 1 C02 CONECT H051 1 C05 CONECT H061 1 C06 CONECT HC71 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H071 1 O07 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H281 1 C28 CONECT HO11 1 O13 CONECT H291 1 C29 CONECT HN01 1 N01 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET TA1 113 HETNAM TA1 TAXOL FORMUL TA1 C47 H51 N1 O14 RESIDUE TA2 25 CONECT OH1 2 COH HOH1 CONECT COH 4 OH1 C CA HOH CONECT C 4 COH O H1 H2 CONECT O 2 C HO CONECT CA 4 COH N CG HA CONECT N 3 CA HN1 HN2 CONECT CG 3 CA CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HOH1 1 OH1 CONECT HOH 1 COH CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET TA2 25 HETNAM TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL FORMUL TA2 C9 H13 N1 O2 RESIDUE TA3 37 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HO1P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C6 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C5M C6 H5 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 4 N1 N3 C5 H6 xxCONECT HO1P 1 OP1 xxCONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TA3 37 HETNAM TA3 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU HETNAM 2 TA3 RANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE FORMUL TA3 C10 H17 N2 O7 P1 RESIDUE TA4 31 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT NT1 3 CA CT5 NT2 CONECT CT5 3 NT1 CT4 HT5 CONECT CT4 3 CT5 NT3 CT6 CONECT NT3 2 CT4 NT2 CONECT NT2 2 NT1 NT3 CONECT CT6 4 CT4 N HT61 HT62 CONECT N 3 CT6 H H2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HT5 1 CT5 CONECT HT61 1 CT6 CONECT HT62 1 CT6 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET TA4 31 HETNAM TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLP HETNAM 2 TA4 ENTANOIC ACID FORMUL TA4 C9 H16 N4 O2 RESIDUE TA5 12 CONECT N 2 CA N2 CONECT CA 3 N CB C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB HG CONECT NT 2 C N2 CONECT C 3 CA NT H CONECT N2 3 N NT H2 CONECT H2 1 N2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H 1 C CONECT HG 1 OG END HET TA5 12 HETNAM TA5 2H-1,2,3-TRIAZOL-4-YLMETHANOL FORMUL TA5 C3 H5 N3 O1 RESIDUE TA6 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET TA6 29 HETNAM TA6 6-O-PHOSPHONO-BETA-D-TAGATOFURANOSE FORMUL TA6 C6 H13 O9 P1 RESIDUE TA7 26 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAB 1 CAM CONECT OAC 1 CAN CONECT FAD 1 CAQ CONECT FAE 1 CAQ CONECT FAF 1 CAQ CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAJ CAO HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 3 CAH CAP HAJ CONECT CAK 4 CAM CAN HAK HAKA CONECT OAL 2 CAA CAO CONECT CAM 3 OAB CAK CAP CONECT CAN 3 OAC CAK CAQ CONECT CAO 3 CAG CAH OAL CONECT CAP 3 CAI CAJ CAM CONECT CAQ 4 FAD FAE FAF CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET TA7 26 HETNAM TA7 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione FORMUL TA7 C11 H9 F3 O3 RESIDUE TA8 38 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT C4 3 O42 O41 C41 CONECT C41 4 C4 C32 H411 H412 CONECT C32 4 C41 C31 H321 H322 CONECT C3 3 O31 O32 C31 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C22 4 C21 C31 H221 H222 CONECT C2 3 O21 O22 C21 CONECT O21 1 C2 CONECT O22 2 C2 H22 CONECT C10 4 C11 H101 H102 H103 CONECT C11 4 C10 C12 C1 H11 CONECT C12 4 C11 C21 H121 H122 CONECT C1 3 C11 O12 O11 CONECT O12 2 C1 H12 CONECT O11 1 C1 CONECT C21 4 C22 C2 C12 H21 CONECT C31 4 C32 C3 C22 H31 CONECT H42 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12 1 O12 END HET TA8 38 HETSYN TA8 OCTANE-1,3,5,7-TETRACARBOXYLIC ACID HETNAM TA8 POLYACRYLIC ACID FORMUL TA8 C12 H18 O8 RESIDUE TA9 50 CONECT CAK 3 CAQ CAL CAJ CONECT CAQ 3 CAK OBB CAN CONECT OBB 1 CAQ CONECT CAN 3 CAQ CAS CAM CONECT CAS 3 CAN CAH HAS CONECT CAH 3 CAS CAC HAH CONECT CAC 3 CAH CAR HAC CONECT CAR 3 CAC CAM HAR CONECT CAM 3 CAN CAR CAL CONECT CAL 3 CAK CAM CAO CONECT CAO 3 CAL CAT HAO CONECT CAT 3 CAO CAP HAT CONECT CAP 3 CAT CAJ HAP CONECT CAJ 3 CAK CAP CAI CONECT CAI 3 CAJ OAZ NAV CONECT OAZ 1 CAI CONECT NAV 3 CAI CAD HAV CONECT CAD 4 NAV CAA HAD1 HAD2 CONECT CAA 4 CAD NAW CAB HAA CONECT NAW 3 CAA CAE HAW CONECT CAE 4 NAW CAU CAG HAE CONECT CAU 4 CAE HAU1 HAU2 HAU3 CONECT CAG 4 CAE OAX CAF HAG CONECT OAX 2 CAG HAX CONECT CAF 4 CAG OAY CAB HAF CONECT OAY 2 CAF HAY CONECT CAB 4 CAA CAF OBA HAB CONECT OBA 2 CAB HBA CONECT HAS 1 CAS CONECT HAH 1 CAH CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAV 1 NAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAA 1 CAA CONECT HAW 1 NAW CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAG 1 CAG CONECT HAX 1 OAX CONECT HAF 1 CAF CONECT HAY 1 OAY CONECT HBA 1 OBA END HET TA9 50 HETNAM TA9 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-pi HETNAM 2 TA9 peridin-2-yl]methyl]fluorene-1-carboxamide FORMUL TA9 C21 H22 N2 O5 RESIDUE TAA 58 CONECT P1 4 O1 O2 O3 C1 CONECT O1 2 P1 C10 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C1 4 P1 C2 HC11 HC12 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C7 3 C2 C6 HC7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C7 C5 HC6 CONECT N1 3 C5 C8 HN1 CONECT C8 3 N1 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 F1 F2 F3 CONECT F1 1 C9 CONECT F2 1 C9 CONECT F3 1 C9 CONECT C10 4 O1 C11 C15 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT N2 3 C11 C13 HN2 CONECT C13 4 N2 O6 C14 H13 CONECT O6 2 C13 HO6 CONECT C14 4 C13 CL1 CL2 H14 CONECT CL1 1 C14 CONECT CL2 1 C14 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C20 C18 H19 CONECT N3 3 C18 O7 O8 CONECT O7 1 N3 CONECT O8 1 N3 xxCONECT HO2 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET TAA 58 HETNAM TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACI HETNAM 2 TAA D MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY HETNAM 3 TAA -1-(4-NITRO-PHENYL)-PROPYL] ESTER FORMUL TAA C20 H21 Cl2 F3 N3 O8 P1 RESIDUE TAB 59 CONECT C1' 3 C2' C6' N8' CONECT C2' 3 C1' C3' CL8 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' H6'1 CONECT CL8 1 C2' CONECT N8' 2 C1' N65 CONECT C9' 3 C5' C10 C15 CONECT C10 3 C9' C11 N17 CONECT C11 4 C10 C20 H111 H112 CONECT N17 2 C10 C14 CONECT C14 3 N17 N22 N15 CONECT N22 3 C14 HN21 HN22 CONECT N15 2 C14 C15 CONECT C15 3 C9' N15 N20 CONECT N20 3 C15 HN11 HN12 CONECT N18 3 C19 C21 N65 CONECT C19 4 N18 C27 H191 H192 CONECT C20 4 C11 H201 H202 H203 CONECT C21 4 N18 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 O26 CONECT C25 4 C24 H251 H252 H253 CONECT O26 1 C24 CONECT C27 3 C19 C28 C29 CONECT C28 3 C27 C32 H281 CONECT C29 3 C27 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C28 C31 H321 CONECT N65 2 N8' N18 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N22 CONECT HN22 1 N22 CONECT HN11 1 N20 CONECT HN12 1 N20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 END HET TAB 59 HETNAM TAB ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID- HETNAM 2 TAB 5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER FORMUL TAB C23 H26 Cl1 N7 O2 RESIDUE TAC 56 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51A H52 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C62 O6 C61 CONECT C62 4 C6 H621 H622 H623 CONECT O6 2 C6 HO6 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 HO1 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H41 1 C41 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H51 1 C51 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O10 CONECT HO2 1 O12 CONECT HOC 1 O1C END HET TAC 56 HETNAM TAC TETRACYCLINE FORMUL TAC C22 H24 N2 O8 RESIDUE TAD 70 CONECT PA 4 O1A O2A O5B C3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3 4 PA PN H31 H32 CONECT PN 4 C3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N S1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N S1N H5N CONECT S1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 xxCONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H5N 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET TAD 70 HETNAM TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEO HETNAM 2 TAD TIDE FORMUL TAD C20 H27 N7 O13 P2 S1 RESIDUE TAE 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A C4' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N1 C2' H1' H1'A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 C1' C3' H2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C3' 3 C2' C4' H3' CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT C4' 4 PA C3' H4' H4'A CONECT C5M 4 C5 H5M H5MA H5MB CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' xxCONECT HO1B 1 O1B CONECT H2' 1 C2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET TAE 35 HETNAM TAE N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE FORMUL TAE C9 H14 N2 O8 P2 RESIDUE TAF 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT F2' 1 C2' CONECT C2' 4 F2' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO'3 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET TAF 36 HETNAM TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHA HETNAM 2 TAF TE FORMUL TAF C10 H14 F1 N2 O8 P1 RESIDUE TAG 24 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET TAG 24 HETNAM TAG D-tagatose FORMUL TAG C6 H12 O6 RESIDUE TAK 55 CONECT C1 4 C2 N1 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 N1 H5 H5A CONECT N1 3 C1 C5 C6 CONECT C6 4 N1 C7 H6 H6A CONECT C7 4 C6 O1 H7 H7A CONECT O1 2 C7 C8 CONECT C8 3 O1 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C13 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 C14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N3 H15 CONECT C16 3 C14 N2 H16 CONECT N2 2 C16 C17 CONECT C17 3 N2 N3 C19 CONECT N3 3 C15 C17 N4 CONECT N4 2 N3 C18 CONECT C18 3 N4 C19 H18 CONECT C19 3 C17 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N5 H22 CONECT N5 2 C22 C23 CONECT C23 3 N5 C24 H23 CONECT C24 3 C20 C23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TAK 55 HETSYN TAK Dorsomorphin HETNAM TAK 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyra HETNAM 2 TAK zolo[1,5-a]pyrimidine FORMUL TAK C24 H25 N5 O1 RESIDUE TAL 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C6' C4' H1 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H4 1 O3' END HET TAL 36 HETNAM TAL 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE FORMUL TAL C12 H16 N4 O4 RESIDUE TAM 28 CONECT C 4 C1 C2 C3 N CONECT C1 4 C C4 H11 H12 CONECT C2 4 C C5 H21 H22 CONECT C3 4 C C6 H31 H32 CONECT C4 4 C1 O4 H41 H42 CONECT C5 4 C2 O5 H51 H52 CONECT C6 4 C3 O6 H61 H62 CONECT N 3 C HN1 HN2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TAM 28 HETNAM TAM TRIS(HYDROXYETHYL)AMINOMETHANE FORMUL TAM C7 H17 N1 O3 RESIDUE TAN 15 CONECT C 2 N C2 CONECT N 1 C CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET TAN 15 HETSYN TAN Trimethylacetonitrile HETNAM TAN 2,2-dimethylpropanenitrile FORMUL TAN C5 H9 N1 RESIDUE TAO 124 CONECT C53 4 O50 H531 H532 H533 CONECT O50 2 C53 C48 CONECT C48 4 O50 C42 C51 H48 CONECT C42 4 C48 C36 H421 H422 CONECT C36 4 C42 O43 O30 H36 CONECT O43 2 C36 C49 CONECT C49 4 O43 C52 C51 H49 CONECT C52 4 C49 H521 H522 H523 CONECT C51 4 C48 C49 O54 H51 CONECT O54 2 C51 C55 CONECT C55 3 O54 O57 C56 CONECT O57 1 C55 CONECT C56 4 C55 H561 H562 H563 CONECT O30 2 C36 C26 CONECT C26 4 O30 C31 C19 H26 CONECT C31 4 C26 C27 C37 H31 CONECT C27 3 C31 O32 O23 CONECT O32 1 C27 CONECT O23 2 C27 C17 CONECT C17 4 O23 C22 C12 H17 CONECT C22 4 C17 H221 H222 H223 CONECT C12 4 C17 C16 C9 H12 CONECT C16 4 C12 H161 H162 H163 CONECT C9 4 C12 O11 C4 H9 CONECT O11 2 C9 C15 CONECT C15 3 O11 O21 C20 CONECT O21 1 C15 CONECT C20 4 C15 H201 H202 H203 CONECT C4 4 C9 C2 C8 H4 CONECT C2 3 C4 O1 C3 CONECT O1 1 C2 CONECT C3 4 C2 O6 C5 C7 CONECT O6 2 C3 C5 CONECT C5 4 C3 O6 H51A H52 CONECT C7 4 C3 C10 H71 H72 CONECT C10 4 C7 C13 C14 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 O18 C19 H14 CONECT O18 2 C14 C24 CONECT C24 4 O18 O29 C28 H24 CONECT O29 2 C24 C35 CONECT C35 4 O29 C41 C40 H35 CONECT C41 4 C35 H411 H412 H413 CONECT C40 4 C35 C34 H401 H402 CONECT C34 4 C40 N39 C28 H34 CONECT N39 3 C34 C46 C47 CONECT C46 4 N39 H461 H462 H463 CONECT C47 4 N39 H471 H472 H473 CONECT C28 4 C24 C34 O33 H28 CONECT O33 2 C28 C38 CONECT C38 3 O33 O45 C44 CONECT O45 1 C38 CONECT C44 4 C38 H441 H442 H443 CONECT C19 4 C26 C14 C25 H19 CONECT C25 4 C19 H251 H252 H253 CONECT C8 4 C4 H81 H82 H83 CONECT C37 4 C31 H371 H372 H373 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H48 1 C48 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H36 1 C36 CONECT H49 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H51 1 C51 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H4 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H35 1 C35 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H34 1 C34 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H28 1 C28 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H19 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET TAO 124 HETSYN TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2, HETSYN 2 TAO 6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY] HETSYN 3 TAO -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA- HETSYN 4 TAO D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,1 HETSYN 5 TAO 0-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE HETNAM TAO TROLEANDOMYCIN FORMUL TAO C41 H67 N1 O15 RESIDUE TAP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N S7N N7N CONECT S7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N xxCONECT HOP2 1 O2X xxCONECT HOP3 1 O3X END HET TAP 76 HETSYN TAP TATP HETNAM TAP 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL TAP C21 H28 N7 O16 P3 S1 RESIDUE TAQ 22 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 H4N1 H4N2 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 H2N1 H2N2 CONECT N1 2 C8 C7 CONECT C7 3 N1 C4 NAA CONECT C4 3 C3 C7 C5 CONECT C5 3 C6 C4 H5 CONECT NAA 3 C7 HAA1 HAA2 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H5 1 C5 CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET TAQ 22 HETNAM TAQ 2,4,6-TRIAMINOQUINAZOLINE FORMUL TAQ C8 H9 N5 RESIDUE TAR 16 CONECT O1 1 C1 CONECT O11 2 C1 HO1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 HO4 CONECT HO1 1 O11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O41 END HET TAR 16 HETNAM TAR D(-)-TARTARIC ACID FORMUL TAR C4 H6 O6 RESIDUE TAS 7 CONECT AS 3 O1 O2 O3 CONECT O1 2 AS H11 CONECT O2 2 AS H21 CONECT O3 2 AS H31 CONECT H11 1 O1 CONECT H21 1 O2 CONECT H31 1 O3 END HET TAS 7 HETNAM TAS TRIHYDROXYARSENITE(III) FORMUL TAS As1 H3 O3 RESIDUE TAT 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H2 H3 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT PA 4 S1G O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1A O2G O3B O3G CONECT C1' 4 N9 C2' O4' H5 CONECT O1A 2 PG H6 CONECT O1B 1 PB CONECT S1G 2 PA H7 CONECT C2' 4 C1' O2' C3' H8 CONECT O2' 2 C2' H9 CONECT O2A 1 PA CONECT O2B 2 PB H10 CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG H13 CONECT C4' 4 C3' O4' C5' H14 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 PA C5' CONECT H1 1 C2 CONECT H2 1 N6 CONECT H3 1 N6 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 O1A CONECT H7 1 S1G CONECT H8 1 C2' CONECT H9 1 O2' xxCONECT H10 1 O2B CONECT H11 1 C3' CONECT H12 1 O3' xxCONECT H13 1 O3G CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' END HET TAT 47 HETNAM TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL TAT C10 H16 N5 O12 P3 S1 RESIDUE TAU 14 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C2 4 C1 S H2C1 H2C2 CONECT N1 3 C1 H1N1 H1N2 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S H2 CONECT O3 1 S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 O2 END HET TAU 14 HETNAM TAU 2-AMINOETHANESULFONIC ACID FORMUL TAU C2 H7 N1 O3 S1 RESIDUE TAV 72 CONECT C1 3 C2 C6 S18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 3 C3 C14 H9 CONECT C10 3 C4 C13 H10 CONECT C13 3 C10 C14 H13 CONECT C14 3 C9 C13 H14 CONECT S18 4 C1 O19 N20 O54 CONECT O19 1 S18 CONECT N20 3 S18 C23 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N20 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 O51 CONECT C29 3 C24 N49 O50 CONECT S31 4 C45 O51 O52 O53 CONECT C32 3 C33 C37 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C41 3 C34 C46 H41 CONECT C42 3 C35 C45 H42 CONECT C45 3 S31 C42 C46 CONECT C46 3 C41 C45 H46 CONECT N49 3 C29 C56 C57 CONECT O50 1 C29 CONECT O51 2 C26 S31 CONECT O52 1 S31 CONECT O53 1 S31 CONECT O54 1 S18 CONECT C56 4 N49 H561 H562 H563 CONECT C57 4 N49 C61 C67 H57 CONECT C61 3 C57 O62 O63 CONECT O62 2 C61 H62 CONECT O63 1 C61 CONECT C64 3 O65 O66 C67 CONECT O65 2 C64 H65 CONECT O66 1 C64 CONECT C67 4 C57 C64 H671 H672 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H57 1 C57 CONECT H62 1 O62 CONECT H65 1 O65 CONECT H671 1 C67 CONECT H672 1 C67 END HET TAV 72 HETSYN TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHT HETSYN 2 TAV HALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID HETNAM TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHY HETNAM 2 TAV LSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID FORMUL TAV C32 H26 N2 O10 S2 RESIDUE TAX 58 CONECT CA 4 CB C14 HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT OL 2 CA1 C1 CONECT CA1 4 OL CB1 HA11 HA12 CONECT CB1 4 CA1 NI HB11 HB12 CONECT C1 3 OL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 CA C7 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT NI 4 CB1 C21 C22 HI CONECT C21 4 NI H211 H212 H213 CONECT C22 4 NI H221 H222 H223 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HI 1 NI CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET TAX 58 HETSYN TAX CIS FORM OF TAMOXIFEN HETNAM TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY HETNAM 2 TAX LETHANAMINIUM FORMUL TAX C26 H30 N1 O1 1+ RESIDUE TAY 18 CONECT CAA 4 CAG HAA HAAA HAAB CONECT CAB 4 CAG HAB HABA HABB CONECT CAC 4 CAG HAC HACA HACB CONECT NAD 3 CAF HNAD HNAA CONECT OAE 1 CAF CONECT CAF 3 NAD OAE CAG CONECT CAG 4 CAA CAB CAC CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET TAY 18 HETSYN TAY Trimethylacetamide HETNAM TAY 2,2-dimethylpropanamide FORMUL TAY C5 H11 N1 O1 RESIDUE TAZ 32 CONECT S1 4 C2 C5 O12 O13 CONECT C2 4 S1 C3 C20 C14 CONECT C3 4 C2 C9 N4 HC3 CONECT C5 4 S1 C6 N4 HC51 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 3 C6 N4 O8 CONECT C9 3 C3 O10 O11 CONECT N4 3 C3 C5 C7 CONECT C20 4 C2 H201 H202 H203 CONECT C14 4 C2 N15 H141 H142 CONECT C19 3 C18 N17 H191 CONECT C18 3 C19 N15 H181 CONECT N15 3 C14 C18 N16 CONECT N16 2 N15 N17 CONECT N17 2 C19 N16 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O8 1 C7 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT HC3 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 O11 END HET TAZ 32 HETNAM TAZ TAZOBACTAM FORMUL TAZ C10 H12 N4 O5 S1 RESIDUE TB 1 END HET TB 1 HETNAM TB TERBIUM(III) ION FORMUL TB Tb1 3+ RESIDUE TB0 15 CONECT C 1 N CONECT N 2 C C2 CONECT C2 4 N C4 C3 C1 CONECT C4 4 C2 H4 H4A H4B CONECT C3 4 C2 H3 H3A H3B CONECT C1 4 C2 H1 H1A H1B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET TB0 15 HETNAM TB0 tert-butyl isocyanide FORMUL TB0 C5 H9 N1 RESIDUE TB1 30 CONECT C2 3 C5 C1 H2 CONECT C5 3 C2 C8 H5 CONECT C8 3 C5 C6 H8 CONECT C6 3 C8 C3 H6 CONECT C3 3 C6 C1 H3 CONECT C1 3 C2 C3 C4 CONECT C4 4 C1 O2 H41 H42 CONECT O2 2 C4 C11 CONECT C11 4 O2 C9 C7 H11 CONECT C9 3 C11 O5 O1 CONECT O5 2 C9 HO5 CONECT O1 1 C9 CONECT C7 4 C11 C10 N H7 CONECT C10 3 C7 O4 O3 CONECT O4 1 C10 CONECT O3 2 C10 HO3 CONECT N 3 C7 HN1 HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C11 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HN1 1 N CONECT HN2 1 N END HET TB1 30 HETSYN TB1 D,L-THREO-BENZYLOXYASPARTATE HETNAM TB1 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID FORMUL TB1 C11 H13 N1 O5 RESIDUE TB2 29 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C6 C10 C11 C12 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 C9 H12 H12A H12B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET TB2 29 HETNAM TB2 (4-tert-butylphenyl)acetaldehyde FORMUL TB2 C12 H16 O1 RESIDUE TB6 17 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C6 O10 H2 CONECT C6 4 C2 P7 H6 H6A CONECT P7 4 C6 O12 O13 O14 CONECT O10 2 C2 HO10 CONECT O12 2 P7 HO12 CONECT O13 2 P7 HO13 CONECT O14 1 P7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO10 1 O10 xxCONECT HO12 1 O12 xxCONECT HO13 1 O13 END HET TB6 17 HETNAM TB6 [(2R)-2-hydroxypropyl]phosphonic acid FORMUL TB6 C3 H9 O4 P1 RESIDUE TB7 42 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 C11 CONECT C9 4 N8 C10 H91C H92C CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 N8 C10 H111 H112 CONECT N12 3 C10 C13 H12 CONECT C13 3 N12 N14 N23 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N23 CONECT N23 2 C13 C22 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TB7 42 HETNAM TB7 TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMI HETNAM 2 TB7 NO]AZETIDINE-1-CARBOXYLATE FORMUL TB7 C15 H19 N5 O3 RESIDUE TB9 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT CL9 1 C9 CONECT C9 3 C8 CL9 C10 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TB9 41 HETNAM TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TB9 HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TB9 C16 H20 Cl1 N3 S1 RESIDUE TBA 53 CONECT N1 4 C11 C21 C31 C41 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C31 4 N1 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C41 4 N1 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET TBA 53 HETNAM TBA TETRABUTYLAMMONIUM ION FORMUL TBA C16 H36 N1 1+ RESIDUE TBC 37 CONECT C10 4 C9 C1A H101 H102 CONECT C2A 3 C2B C1 C12 CONECT C2B 3 C2A C3A C2C CONECT C9 4 C10 C8 O9 H9 CONECT C11 3 C12 C1B H11 CONECT C1 3 C2A C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C2B C3 C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C2C C6 CONECT C2C 3 C2B C5A C1B CONECT C12 3 C2A C11 H12 CONECT C1B 3 C11 C2C C1A CONECT C6 3 C5A C6A H6 CONECT C6A 3 C6 C1A C7 CONECT C1A 3 C10 C1B C6A CONECT C7 4 C6A C8 H72 H71 CONECT C8 4 C9 C7 H81 H82 CONECT O9 2 C9 HO9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET TBC 37 HETNAM TBC (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE FORMUL TBC C20 H16 O1 RESIDUE TBD 44 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5' CONECT B1A 4 PA H1B H2B H3B CONECT O2A 2 PA H2AO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1'C CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 HCA1 HCA2 HCA3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3'C CONECT O3' 2 C3' H3'O xxCONECT H1BO 1 O1B xxCONECT H2BO 1 O2B CONECT H1B 1 B1A CONECT H2B 1 B1A CONECT H3B 1 B1A xxCONECT H2AO 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT HC6 1 C6 CONECT HN3 1 N3 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'C 1 C3' CONECT H3'O 1 O3' END HET TBD 44 HETNAM TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER HETNAM 2 TBD RP) FORMUL TBD C10 H19 B1 N2 O10 P2 RESIDUE TBE 34 CONECT S1 4 O12 O13 C2 HS1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C2 4 S1 C3 C20 C14 CONECT C3 4 C2 N4 C9 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C20 4 C2 H201 H202 H203 CONECT C14 4 C2 N15 H141 H142 CONECT N15 3 C14 N16 C19 CONECT N16 2 N15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT C9 3 C3 O10 O11 CONECT O10 2 C9 H10 CONECT O11 1 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HS1 1 S1 END HET TBE 34 HETNAM TBE TAZOBACTAM INTERMEDIATE FORMUL TBE C10 H14 N4 O5 S1 RESIDUE TBF 17 CONECT C 3 O1 O H CONECT O1 1 C CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' H11 H12 H13 CONECT C2 4 C' H21 H22 H23 CONECT C3 4 C' H31 H32 H33 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TBF 17 HETSYN TBF TERTIARY BUTOXY CARBONYL HETNAM TBF TERT-BUTYL FORMATE FORMUL TBF C5 H10 O2 RESIDUE TBG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET TBG 22 HETNAM TBG 3-methyl-L-valine FORMUL TBG C6 H13 N1 O2 RESIDUE TBH 90 CONECT O43 1 C27 CONECT C27 3 O43 O42 C6 CONECT O42 2 C27 H421 CONECT C6 3 C27 C5 C1 CONECT C5 3 C6 C4 H51 CONECT C1 3 C6 O9 C2 CONECT O9 2 C1 C23 CONECT C23 4 O9 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H261 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C11 N10 H81 CONECT C11 4 C8 N13 O14 H111 CONECT N13 3 C11 C15 H131 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O14 2 C11 H141 CONECT N10 3 C8 C12 H101 CONECT C12 4 N10 O20 C21 H121 CONECT O20 2 C12 H201 CONECT C21 4 C12 N22 C28 H211 CONECT N22 3 C21 C35 H221 CONECT C35 4 N22 O36 O37 H351 CONECT O36 2 C35 H361 CONECT O37 2 C35 C38 CONECT C38 4 O37 C40 C39 C41 CONECT C40 4 C38 H401 H402 H403 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C38 H411 H412 H413 CONECT C28 4 C21 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C29 C33 H341 CONECT H421 1 O42 CONECT H51 1 C5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 O26 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H111 1 C11 CONECT H131 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H141 1 O14 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H201 1 O20 CONECT H211 1 C21 CONECT H221 1 N22 CONECT H351 1 C35 CONECT H361 1 O36 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 END HET TBH 90 HETSYN TBH PNU177836 HETNAM TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY- HETNAM 2 TBH 3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2 HETNAM 3 TBH -CARBOXYMETHOXY-BENZOIC ACID FORMUL TBH C31 H47 N3 O9 RESIDUE TBI 34 CONECT C18 3 C19 N15 H18 CONECT C19 3 C18 N17 H19 CONECT N17 2 C19 N16 CONECT N16 2 N17 N15 CONECT N15 3 C18 N16 C14 CONECT C14 4 N15 C2 H141 H142 CONECT C2 4 C14 S1 C20 C3 CONECT S1 4 C2 O12 O13 HS1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C20 4 C2 H201 H202 H203 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O11 O10 CONECT O11 1 C9 CONECT O10 2 C9 H10 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H77 CONECT O8 1 C7 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H10 1 O10 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H77 1 C7 CONECT HS1 1 S1 END HET TBI 34 HETNAM TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE FORMUL TBI C10 H14 N4 O5 S1 RESIDUE TBL 30 CONECT O4 1 S1 CONECT S1 4 O4 O3 N1 C3 CONECT O3 1 S1 CONECT N1 3 S1 C2 HN1 CONECT C2 4 N1 C10 C1 H2 CONECT C10 4 C2 H10 H10A H10B CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C3 3 S1 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 O5 CONECT C8 3 C6 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O5 2 C6 C7 CONECT C7 4 O5 H7 H7A H7B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET TBL 30 HETSYN TBL (R)-2-(4-methoxyphenylsulfonamido)propanoic acid HETNAM TBL N-[(4-methoxyphenyl)sulfonyl]-D-alanine FORMUL TBL C10 H13 N1 O5 S1 RESIDUE TBM 36 CONECT N 3 CT CN CA CONECT CT 4 N HCT1 HCT2 HCT3 CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD22 HD23 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET TBM 36 HETNAM TBM 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TBM C11 H21 N1 O3 RESIDUE TBN 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 HN61 HN62 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET TBN 33 HETSYN TBN 7-DEAZAADENOSINE HETNAM TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETH HETNAM 2 TBN YL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL TBN C11 H14 N4 O4 RESIDUE TBO 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A CL8 C9 CONECT CL8 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TBO 41 HETSYN TBO TBO 8; TIBO R86183 HETNAM TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TBO HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TBO C16 H20 Cl1 N3 S1 RESIDUE TBP 13 CONECT O1 2 C1 H1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 BR2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR6 CONECT BR2 1 C2 CONECT BR4 1 C4 CONECT BR6 1 C6 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 END HET TBP 13 HETNAM TBP 2,4,6-TRIBROMOPHENOL FORMUL TBP C6 H3 Br3 O1 RESIDUE TBR 18 CONECT BR1 2 TA1 TA2 CONECT BR2 2 TA1 TA3 CONECT BR3 2 TA1 TA5 CONECT BR4 2 TA1 TA6 CONECT BR5 2 TA2 TA3 CONECT BR6 2 TA3 TA5 CONECT BR7 2 TA4 TA5 CONECT BR8 2 TA4 TA6 CONECT BR9 2 TA2 TA4 CONECT BRA 2 TA3 TA4 CONECT BRB 2 TA5 TA6 CONECT BRC 2 TA2 TA6 END HET TBR 18 HETSYN TBR DODECABROMOHEXATANTALUM HETNAM TBR HEXATANTALUM DODECABROMIDE FORMUL TBR Br12 Ta6 RESIDUE TBS 14 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 3 C6 N9 H51 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 N9 CONECT N9 2 N5 N8 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT H51 1 N5 END HET TBS 14 HETSYN TBS TETRABROMO-2-BENZOTRIAZOLE HETNAM TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE FORMUL TBS C6 H1 Br4 N3 RESIDUE TBT 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C4A C10 CONECT C2A 3 C1A C5B H2A CONECT C4A 3 C4C C3A C5A CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4A C4B H5A CONECT C4B 3 C5A C9B C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C2A C6A C9B CONECT C9B 3 C4B C5B C9A CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C3A C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET TBT 37 HETNAM TBT 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL FORMUL TBT C18 H16 O3 RESIDUE TBU 15 CONECT O 2 C HO CONECT C 4 O C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TBU 15 HETSYN TBU 2-METHYL-2-PROPANOL HETNAM TBU TERTIARY-BUTYL ALCOHOL FORMUL TBU C4 H10 O1 RESIDUE TBV 93 CONECT CHA 4 C1A C4D HHA1 HHA2 CONECT CHB 3 C4A C1B HHB CONECT CHD 4 C4C C1D HHD1 HHD2 CONECT NA 3 C1A C4A HA1 CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT OC 2 C1C C44 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT C46 4 C44 H461 H462 H463 CONECT CGD 3 CBD O2D O1D CONECT O2D 1 CGD CONECT O1D 2 CGD H1D CONECT C47 4 C44 H471 H472 H473 CONECT C44 4 OC C46 C47 C45 CONECT OB 1 C4B CONECT C45 4 C44 H451 H452 H453 CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT HHB 1 CHB CONECT HHD1 1 CHD CONECT HHD2 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HA1 1 NA END HET TBV 93 HETSYN TBV BILIVERDIN HETNAM TBV 3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2- HETNAM 2 TBV METHYLPROPAN-2-YL)OXY]-1H-PYRROL-2-YL]METHYL]-4-METHYL- HETNAM 3 TBV 1H-PYRROL-2-YL]METHYL]-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXO HETNAM 4 TBV -PYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPA HETNAM 5 TBV NOIC ACID FORMUL TBV C37 H46 N4 O6 RESIDUE TBY 40 CONECT C11 4 C10 C12 H11 H11A CONECT C10 4 C11 SN1 H10 H10A CONECT SN1 3 C10 C2 C6 CONECT C2 4 SN1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 SN1 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET TBY 40 HETSYN TBY tributyltin HETNAM TBY tributylstannanyl FORMUL TBY C12 H27 Sn1 RESIDUE TBZ 70 CONECT N1 4 C1 HN11 HN12 HN13 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 C3 C5 CONECT C3 4 N2 C4 H31A H32 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N3 3 C7 C11 HN3 CONECT C11 3 N3 N4 C12 CONECT N4 2 C8 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 N6 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N5 3 C14 C18 HN5 CONECT C18 3 N5 N6 C19 CONECT N6 2 C15 C18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N7 CONECT C22 3 C21 C23 N8 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N7 3 C21 C25 HN7 CONECT C25 3 N7 N8 C26 CONECT N8 2 C22 C25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O1 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O1 2 C29 C32 CONECT C32 4 O1 H321 H322 H323 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TBZ 70 HETSYN TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE HETNAM TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2 HETNAM 2 TBZ ',5''-TRI-BENZIMIDAZOLE FORMUL TBZ C32 H29 N8 O1 1+ RESIDUE TC0 55 CONECT C1 4 C2 C3 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C1 C2 N1 H3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 C5 H41C H42C CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N2 CONECT N2 3 C8 C11 H2 CONECT C11 3 N2 C12 N4 CONECT C12 3 C11 C13 H12 CONECT N4 2 C11 N3 CONECT N3 3 N4 C13 HA CONECT C13 3 C12 N3 C14 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 C20 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O2 C24 CONECT O2 2 C23 HB CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 O1 CONECT O1 2 C25 HC CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H12 1 C12 CONECT HA 1 N3 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HB 1 O2 CONECT H24 1 C24 CONECT HC 1 O1 END HET TC0 55 HETNAM TC0 4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PY HETNAM 2 TC0 RAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL FORMUL TC0 C25 H24 N4 O2 RESIDUE TC1 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C14 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C13 N5 CONECT C6 3 N5 C11 C7 CONECT C14 3 N1 C13 H14 CONECT C13 3 C4 C14 S12 CONECT N5 3 C4 C6 H5 CONECT C11 3 C6 S12 C10 CONECT S12 2 C13 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H14 1 C14 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET TC1 43 HETNAM TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DI HETNAM 2 TC1 AZA-PHENOTHIAZINE FORMUL TC1 C15 H16 N3 O7 P1 S1 RESIDUE TC2 69 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O14 CONECT C3 3 C2 C4 O15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 C18 CONECT C13 4 N12 C16 H13 H13A CONECT O14 2 C2 HO14 CONECT O15 2 C3 HO15 CONECT C16 4 C13 N17 H16 H16A CONECT N17 3 C16 C31 HN17 CONECT C18 4 N12 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 N24 C28 CONECT N24 3 C23 C25 O29 CONECT C25 3 N24 C26 O30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 N24 HO29 CONECT O30 1 C25 CONECT C31 3 N17 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C38 CONECT C34 3 C33 C35 O39 CONECT C35 3 C34 C36 O40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT O39 2 C34 HO39 CONECT O40 2 C35 HO40 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO39 1 O39 CONECT HO40 1 O40 END HET TC2 69 HETSYN TC2 Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one- HETSYN 2 TC2 6-amide HETNAM TC2 N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl HETNAM 2 TC2 )amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-car HETNAM 3 TC2 boxamide FORMUL TC2 C26 H29 N5 O9 RESIDUE TC3 18 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 O3 H11C H12C CONECT O3 2 C1 P CONECT P 4 O3 O2 N OXT CONECT O2 1 P CONECT N 3 P C3 HN1 CONECT C3 4 N H31C H32C H33C CONECT OXT 2 P HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HN1 1 N xxCONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 END HET TC3 18 HETNAM TC3 ETHYL HYDROGEN METHYLAMIDOPHOSPHATE FORMUL TC3 C3 H10 N1 O3 P1 RESIDUE TC4 61 CONECT C1 4 C2 P1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C6 O2 H51 H52 CONECT C6 4 C5 C12 O3 H6 CONECT C7 3 N1 O3 O4 CONECT C8 4 C9 N1 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C6 O5 H121 H122 CONECT C13 3 N2 O5 O6 CONECT C14 4 C15 N2 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT N1 3 C7 C8 H1 CONECT N2 3 C13 C14 H2 CONECT O1 1 P1 CONECT O2 2 C5 P1 CONECT O3 2 C6 C7 CONECT O4 1 C7 CONECT O5 2 C12 C13 CONECT O6 1 C13 CONECT P1 4 C1 O1 O2 HP1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HP1 1 P1 END HET TC4 61 HETNAM TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL HETNAM 2 TC4 ESTER GROUP FORMUL TC4 C17 H35 N2 O6 P1 RESIDUE TC5 24 CONECT C5 4 C4 H51C H52C H53C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 P H CONECT P 4 N O2 O3 OXT CONECT O2 1 P CONECT O3 2 P C1 CONECT C1 4 O3 C2 H11C H12C CONECT C2 4 C1 H21C H22C H23C CONECT OXT 2 P HXT CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H 1 N xxCONECT HXT 1 OXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 END HET TC5 24 HETNAM TC5 ETHYL HYDROGEN PROPYLAMIDOPHOSPHATE FORMUL TC5 C5 H14 N1 O3 P1 RESIDUE TC6 95 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET TC6 95 HETNAM TC6 (2E)-Hexenoyl-CoA FORMUL TC6 C27 H40 N7 O17 P3 S1 4- RESIDUE TC7 13 CONECT C1 3 C2 C6 CL5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL3 CONECT CL1 1 C4 CONECT CL3 1 C6 CONECT O1 2 C3 H1 CONECT CL5 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 O1 END HET TC7 13 HETNAM TC7 2,4,5-trichlorophenol FORMUL TC7 C6 H3 Cl3 O1 RESIDUE TC8 31 CONECT C1 4 S2 H1 H1A H1B CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N13 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C3 C11 C14 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 F16 C17 CONECT F16 1 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 F21 CONECT F21 1 C20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET TC8 31 HETSYN TC8 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3 HETSYN 2 TC8 H)-one HETNAM TC8 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-o HETNAM 2 TC8 ne FORMUL TC8 C15 H10 F2 N2 O1 S1 RESIDUE TC9 87 CONECT N1 4 C2 C6 C43 H1 CONECT C2 4 N1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 4 N1 C5 C36 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 O37 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 O39 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 N20 C24 H19 CONECT N20 4 C19 C21 C44 C45 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 O40 CONECT C27 3 C26 C28 O42 CONECT C28 3 C24 C27 O29 CONECT O29 2 C28 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 4 C6 C33 H361 H362 CONECT O37 2 C8 C38 CONECT C38 4 O37 H381 H382 H383 CONECT O39 2 C13 H39 CONECT O40 2 C26 C41 CONECT C41 4 O40 H411 H412 H413 CONECT O42 2 C27 H42 CONECT C43 4 N1 H431 H432 H433 CONECT C44 4 N20 H441 H442 H443 CONECT C45 4 N20 H451 H452 H453 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H39 1 O39 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H42 1 O42 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H1 1 N1 END HET TC9 87 HETNAM TC9 D-TUBOCURARINE FORMUL TC9 C37 H42 N2 O6 2+ RESIDUE TCA 19 CONECT C1 3 O OXT C2 CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C31 H3 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET TCA 19 HETNAM TCA PHENYLETHYLENECARBOXYLIC ACID FORMUL TCA C9 H8 O2 RESIDUE TCB 45 CONECT C1 4 C2 O5 S4' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' S4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT S4' 2 C1 C4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET TCB 45 HETNAM TCB THIOCELLOBIOSE FORMUL TCB C12 H22 O10 S1 RESIDUE TCC 25 CONECT C12 3 C11 C7 H12C CONECT C11 3 C12 CL2 C10 CONECT CL2 1 C11 CONECT C10 3 C11 C9 H10C CONECT C9 3 C10 CL1 C8 CONECT CL1 1 C9 CONECT C8 3 C9 N1 C7 CONECT N1 3 C8 C4 HN1 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C1 HC6 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT C7 3 C12 C8 HC7 CONECT H12C 1 C12 CONECT H10C 1 C10 CONECT HN1 1 N1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC7 1 C7 END HET TCC 25 HETNAM TCC 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL FORMUL TCC C12 H9 Cl2 N1 O1 RESIDUE TCD 32 CONECT C1 3 O21 C2 C6 CONECT O21 2 C1 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O31 C5 CONECT O31 2 C4 C32 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C22 3 O21 N23 C27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 CL27 CONECT CL27 1 C27 CONECT C32 3 O31 N33 C37 CONECT N33 2 C32 C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 CL35 C36 CONECT CL35 1 C35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 CL37 CONECT CL37 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H36 1 C36 END HET TCD 32 HETNAM TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOX HETNAM 2 TCD Y}PYRIDINE FORMUL TCD C16 H8 Cl4 N2 O2 RESIDUE TCE 31 CONECT O16 1 C14 CONECT C14 3 O16 O15 C5 CONECT O15 2 C14 HO15 CONECT C5 4 C14 C2 H5 H5A CONECT C2 4 C5 P H2 H2A CONECT P 3 C2 C3 C1 CONECT C3 4 P C6 H3 H3A CONECT C6 4 C3 C8 H6 H6A CONECT C8 3 C6 O10 O9 CONECT O10 1 C8 CONECT O9 2 C8 HO9 CONECT C1 4 P C4 H1 H1A CONECT C4 4 C1 C11 H4 H4A CONECT C11 3 C4 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT HO15 1 O15 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO9 1 O9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO12 1 O12 END HET TCE 31 HETSYN TCE 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid HETNAM TCE 3,3',3''-phosphanetriyltripropanoic acid FORMUL TCE C9 H15 O6 P1 RESIDUE TCF 22 CONECT C1B 3 O1B C2B NXT CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CB1 H3B1 H3B2 CONECT CB1 3 C3B CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB3 CB5 BR CONECT BR 1 CB4 CONECT NXT 3 C1B HXT1 HXT2 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HXT1 1 NXT CONECT HXT2 1 NXT CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HB3 1 CB3 CONECT HB5 1 CB5 END HET TCF 22 HETSYN TCF PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE HETNAM TCF 3-(4-BROMOPHENYL)PROPANAMIDE FORMUL TCF C9 H10 Br1 N1 O1 RESIDUE TCG 116 CONECT O73 1 C73 CONECT C73 3 O73 C83 N23 CONECT C83 4 C73 H1 H2 H3 CONECT N23 3 C73 C23 H4 CONECT C23 4 N23 C33 C13 H5 CONECT C33 4 C23 O33 C43 H6 CONECT O33 2 C33 H7 CONECT C43 4 C33 C53 O43 H8 CONECT C53 4 C43 C63 O53 H9 CONECT C63 4 C53 O63 H10 H11 CONECT O63 2 C63 H12 CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 O13 H13 CONECT O13 2 C13 H14 CONECT O43 2 C43 C12 CONECT C12 4 O43 O52 C22 H15 CONECT O52 2 C12 C52 CONECT C52 4 O52 C62 C42 H16 CONECT C62 4 C52 O62 H17 H18 CONECT O62 2 C62 H19 CONECT C42 4 C52 C32 O42 H20 CONECT C32 4 C42 O32 C22 H21 CONECT O32 2 C32 H22 CONECT C22 4 C12 C32 N22 H23 CONECT N22 3 C22 C72 H24 CONECT C72 3 N22 C82 O72 CONECT C82 4 C72 H25 H26 H27 CONECT O72 1 C72 CONECT O42 2 C42 C11 CONECT C11 4 O42 O51 C21 H28 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H29 CONECT C61 4 C51 O61 H30 H31 CONECT O61 2 C61 H32 CONECT C41 4 C51 C31 O41 H33 CONECT C31 4 C41 O31 C21 H34 CONECT O31 2 C31 H35 CONECT C21 4 C11 C31 N21 H36 CONECT N21 3 C21 C71 H37 CONECT C71 3 N21 C81 O71 CONECT C81 4 C71 H38 H39 H40 CONECT O71 1 C71 CONECT O41 2 C41 C1 CONECT C1 4 O41 C2 O5 H41 CONECT C2 4 C1 N2 C3 H42 CONECT N2 4 C2 C9 C8 C7 CONECT C9 4 N2 H43 H44 H45 CONECT C8 4 N2 H46 H47 H48 CONECT C7 4 N2 H49 H50 H51 CONECT C3 4 C2 O3 C4 H52 CONECT O3 2 C3 H53 CONECT C4 4 C3 O4 C5 H54 CONECT O4 2 C4 H55 CONECT C5 4 C4 O5 C6 H56 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H57 H58 CONECT O6 2 C6 H59 CONECT H1 1 C83 CONECT H2 1 C83 CONECT H3 1 C83 CONECT H4 1 N23 CONECT H5 1 C23 CONECT H6 1 C33 CONECT H7 1 O33 CONECT H8 1 C43 CONECT H9 1 C53 CONECT H10 1 C63 CONECT H11 1 C63 CONECT H12 1 O63 CONECT H13 1 C13 CONECT H14 1 O13 CONECT H15 1 C12 CONECT H16 1 C52 CONECT H17 1 C62 CONECT H18 1 C62 CONECT H19 1 O62 CONECT H20 1 C42 CONECT H21 1 C32 CONECT H22 1 O32 CONECT H23 1 C22 CONECT H24 1 N22 CONECT H25 1 C82 CONECT H26 1 C82 CONECT H27 1 C82 CONECT H28 1 C11 CONECT H29 1 C51 CONECT H30 1 C61 CONECT H31 1 C61 CONECT H32 1 O61 CONECT H33 1 C41 CONECT H34 1 C31 CONECT H35 1 O31 CONECT H36 1 C21 CONECT H37 1 N21 CONECT H38 1 C81 CONECT H39 1 C81 CONECT H40 1 C81 CONECT H41 1 C1 CONECT H42 1 C2 CONECT H43 1 C9 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C8 CONECT H47 1 C8 CONECT H48 1 C8 CONECT H49 1 C7 CONECT H50 1 C7 CONECT H51 1 C7 CONECT H52 1 C3 CONECT H53 1 O3 CONECT H54 1 C4 CONECT H55 1 O4 CONECT H56 1 C5 CONECT H57 1 C6 CONECT H58 1 C6 CONECT H59 1 O6 END HET TCG 116 HETSYN TCG TMG-chitotriomycin HETNAM TCG 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1-> HETNAM 2 TCG 4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4) HETNAM 3 TCG -2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2 HETNAM 4 TCG -(acetylamino)-2-deoxy-beta-D-glucopyranose FORMUL TCG C33 H59 N4 O20 1+ RESIDUE TCH 80 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT O1S 1 S26 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H37 CONECT C23 4 C22 C24 H23 H39 CONECT C24 3 C23 N24 O24 CONECT N24 3 C24 C25 HN24 CONECT O24 1 C24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 S26 H26 H26A CONECT S26 4 O1S C26 O2S O3S CONECT O2S 1 S26 CONECT O3S 2 S26 HO3S CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H37 1 C22 CONECT H23 1 C23 CONECT H39 1 C23 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO3S 1 O3S END HET TCH 80 HETNAM TCH TAUROCHOLIC ACID FORMUL TCH C26 H45 N1 O7 S1 RESIDUE TCI 53 CONECT C1 3 C2 C6 H1 CONECT O1 2 C6 C13 CONECT C2 3 C1 C3 C17 CONECT O2 2 C4 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 O2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 O1 C5 CONECT C7 4 C5 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C7 C11 C13 H12 CONECT C13 4 O1 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C9 H16 H16A H16B CONECT C17 4 C2 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET TCI 53 HETSYN TCI Tetrahydrocannabinol HETNAM TCI (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahyd HETNAM 2 TCI ro-6H-benzo[c]chromen-1-ol FORMUL TCI C21 H30 O2 RESIDUE TCK 42 CONECT S 4 O1S O2S C1 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H1 H2A H3A CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT CM 4 C CL1 HM1 HM2 CONECT CL1 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C7 CONECT H2A 1 C7 CONECT H3A 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HM1 1 CM CONECT HM2 1 CM END HET TCK 42 HETSYN TCK Tos-Lys-CH2Cl HETNAM TCK N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzene HETNAM 2 TCK sulfonamide FORMUL TCK C14 H21 Cl1 N2 O3 S1 RESIDUE TCL 24 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H31 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 H101 CONECT C9 3 C10 C8 CL16 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT CL16 1 C9 CONECT O17 2 C6 H171 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H171 1 O17 END HET TCL 24 HETNAM TCL TRICLOSAN FORMUL TCL C12 H7 Cl3 O2 RESIDUE TCM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 C3 S2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT S2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TCM 27 HETNAM TCM THIOCAMPHOR FORMUL TCM C10 H16 S1 RESIDUE TCN 9 CONECT NI 4 C1 C2 C3 C4 CONECT C1 2 NI N1 CONECT N1 1 C1 CONECT C2 2 NI N2 CONECT N2 1 C2 CONECT C3 2 NI N3 CONECT N3 1 C3 CONECT C4 2 NI N4 CONECT N4 1 C4 END HET TCN 9 HETNAM TCN TETRACYANONICKELATE ION FORMUL TCN C4 N4 Ni1 2- RESIDUE TCO 40 CONECT N 3 CA C1 HN CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CG2 4 CD2 CB HG21 HG22 CONECT CD2 4 CG2 CE HD21 HD22 CONECT CE 4 CD2 CD1 HE1 HE2 CONECT CD1 4 CE CG1 HD11 HD12 CONECT CG1 4 CD1 CB HG11 HG12 CONECT CB 4 CA CG2 CG1 HB CONECT C1 3 N O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 O2 C4 C6 C5 CONECT C6 4 C3 H61 H62 H63 CONECT C5 4 C3 H51 H52 H53 CONECT HN 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET TCO 40 HETNAM TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE FORMUL TCO C13 H23 N1 O3 RESIDUE TCP 34 CONECT CP 4 O5' HP1 HP2 HP3 CONECT O5' 2 CP C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HP3 1 CP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TCP 34 HETNAM TCP 5'-METHYLTHYMIDINE FORMUL TCP C11 H16 N2 O5 RESIDUE TCQ 43 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA C1 HB2 HB3 CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 C7 HN5 CONECT C7 4 N5 C9 C8 H7 CONECT C9 4 C7 C8 H92 H91 CONECT C8 4 C7 C9 C10 H8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H6 1 C6 CONECT HXT 1 OXT END HET TCQ 43 HETNAM TCQ (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydro HETNAM 2 TCQ xy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcycloprop HETNAM 3 TCQ anaminium FORMUL TCQ C18 H19 N2 O4 1+ RESIDUE TCR 28 CONECT N 3 CA C9 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 C9 CONECT NE1 3 CE2 CD1 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C9 4 N CD1 H91 H92 CONECT C 3 CA OXT O1 CONECT OXT 2 C HXT CONECT O1 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET TCR 28 HETNAM TCR CYCLOMETHYLTRYPTOPHAN FORMUL TCR C12 H12 N2 O2 RESIDUE TCT 31 CONECT C16 3 C15 C11 H16C CONECT C15 3 C16 C14 H15C CONECT C14 3 C15 C13 O2 CONECT C13 3 C14 C12 H13C CONECT C12 3 C13 C11 C7 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 C9 H10C CONECT C9 3 C10 O3 C8 CONECT O3 2 C9 HO3 CONECT C8 3 C9 C7 HC8 CONECT C7 3 C12 C8 HC7 CONECT O2 2 C14 C3 CONECT C3 3 O2 C4 C2 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C3 C1 O1 CONECT O1 2 C2 HO1 CONECT H16C 1 C16 CONECT H15C 1 C15 CONECT H13C 1 C13 CONECT H10C 1 C10 CONECT HO3 1 O3 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HO1 1 O1 END HET TCT 31 HETNAM TCT 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL FORMUL TCT C16 H11 Cl1 O3 RESIDUE TCU 45 CONECT O17 2 C6 H17 CONECT C6 3 O17 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C16 C3 CONECT C16 4 C2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O7 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT H17 1 O17 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET TCU 45 HETSYN TCU 2-(O-TOLYLOXY)-5-HEXYLPHENOL HETNAM TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL FORMUL TCU C19 H24 O2 RESIDUE TCW 31 CONECT O13 1 C12 CONECT C12 3 O13 C4 C14 CONECT C4 3 C12 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O7 C1 CONECT O7 2 C2 HO7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N9 C1 CONECT N9 3 C6 O11 O10 CONECT O11 1 N9 CONECT O10 1 N9 CONECT C1 3 C2 C6 O8 CONECT O8 2 C1 HO8 CONECT C14 3 C12 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C20 C16 CONECT C20 4 C17 H20 H20A H20B CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H16 1 C16 CONECT H15 1 C15 END HET TCW 31 HETSYN TCW (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone HETNAM TCW Tolcapone FORMUL TCW C14 H11 N1 O5 RESIDUE TCX 15 CONECT C4 4 C3 H41C H42C H43C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 P HN1 CONECT P 4 N O3 O2 OXT CONECT O3 2 P H3 CONECT O2 1 P CONECT OXT 2 P HXT CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HN1 1 N CONECT H3 1 O3 xxCONECT HXT 1 OXT END HET TCX 15 HETNAM TCX ethylphosphoramidic acid FORMUL TCX C2 H8 N1 O3 P1 RESIDUE TCY 41 CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O2P 2 P HO2P CONECT C8' 4 C5' C6' H8' H8'A CONECT O5' 2 P C5' CONECT C5' 4 C8' O5' C6' C4' CONECT C6' 4 C8' C5' C7' H6' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C7' O3' C2' CONECT C7' 4 C6' C3' H7' H7'A CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H6' 1 C6' CONECT H4' 1 C4' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P END HET TCY 41 HETNAM TCY (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydro HETNAM 2 TCY xyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H) HETNAM 3 TCY -yl dihydrogen phosphate FORMUL TCY C13 H16 N5 O6 P1 RESIDUE TCZ 12 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT CL5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 END HET TCZ 12 HETNAM TCZ 1,3,5-TRICHLORO-BENZENE FORMUL TCZ C6 H3 Cl3 RESIDUE TD1 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 O11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C12 HN9 CONECT O10 2 C2 HO10 CONECT O11 2 C3 HO11 CONECT C12 4 N9 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 4 C12 O15 H14 H14A CONECT O15 2 C14 C24 CONECT O16 2 C13 HO16 CONECT O17 1 C13 CONECT C24 3 O15 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 N27 C28 H26 CONECT N27 3 C26 HN27 HN2A CONECT C28 4 C26 O45 H28 H28A CONECT O45 2 C28 HO45 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO16 1 O16 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO45 1 O45 END HET TD1 39 HETNAM TD1 O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxyben HETNAM 2 TD1 zoyl)-L-serine FORMUL TD1 C13 H16 N2 O8 RESIDUE TD3 29 CONECT O01 2 N02 HO01 CONECT N02 3 O01 C03 C12 CONECT C03 4 N02 C04 H103 H203 CONECT C04 4 C03 C05 H104 H204 CONECT C05 4 C04 C06 H105 H205 CONECT C06 4 C05 O07 H106 H206 CONECT O07 2 C06 HO07 CONECT C12 3 N02 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 H114 H214 CONECT O15 2 C14 P16 CONECT P16 4 O15 O17 O18 O19 CONECT O17 2 P16 H13 CONECT O18 2 P16 H14 CONECT O19 1 P16 CONECT HO01 1 O01 CONECT H103 1 C03 CONECT H203 1 C03 CONECT H104 1 C04 CONECT H204 1 C04 CONECT H105 1 C05 CONECT H205 1 C05 CONECT H106 1 C06 CONECT H206 1 C06 CONECT HO07 1 O07 CONECT H114 1 C14 CONECT H214 1 C14 xxCONECT H13 1 O17 xxCONECT H14 1 O18 END HET TD3 29 HETNAM TD3 2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen HETNAM 2 TD3 phosphate FORMUL TD3 C6 H14 N1 O7 P1 RESIDUE TD4 34 CONECT O01 2 N02 HO01 CONECT N02 3 O01 C03 C12 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 O07 H06 H06A CONECT O07 2 C06 P08 CONECT P08 4 O07 O09 O10 O11 CONECT O09 1 P08 CONECT O10 2 P08 HO10 CONECT O11 2 P08 HO11 CONECT C12 3 N02 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 H14 H14A CONECT O15 2 C14 P16 CONECT P16 4 O15 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 xxCONECT HO10 1 O10 xxCONECT HO11 1 O11 CONECT H14 1 C14 CONECT H14A 1 C14 xxCONECT HO17 1 O17 xxCONECT HO18 1 O18 END HET TD4 34 HETNAM TD4 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen HETNAM 2 TD4 phosphate FORMUL TD4 C6 H15 N1 O10 P2 RESIDUE TD6 58 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C11 CONECT N3 3 C2 C4 C7' CONECT C4 3 N3 C5 CM4 CONECT C5 3 S1 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT C11 4 C2 OL1 CLB H11 CONECT C13 4 CLB CLC H13 H13A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' N3' CM2 CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT N3' 2 C2' C4' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 N3 C5' H7' H7'A CONECT OL1 2 C11 HOL1 CONECT OL2 2 CLC HOL2 CONECT OL3 1 CLC CONECT CLB 4 C11 C13 HLB HLBA CONECT CLC 3 C13 OL2 OL3 CONECT CM2 4 C2' HM2 HM2A HM2B CONECT CM4 4 C4 HM4 HM4A HM4B CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 xxCONECT HO1B 1 O1B xxCONECT HO2A 1 O2A xxCONECT HO3B 1 O3B CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HOL1 1 OL1 CONECT HOL2 1 OL2 CONECT HLB 1 CLB CONECT HLBA 1 CLB CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 END HET TD6 58 HETNAM TD6 (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2 HETNAM 2 TD6 -{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-met HETNAM 3 TD6 hyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid FORMUL TD6 C16 H25 N4 O10 P2 S1 1+ RESIDUE TD7 57 CONECT O1B 2 PB H1B CONECT PB 4 O1B O3B O2B O3A CONECT O3B 2 PB H3B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 C11 CONECT OL1 2 C11 HL1 CONECT CLB 4 C13 C11 HLB1 HLB2 CONECT CLC 3 OL2 OL3 C13 CONECT OL2 1 CLC CONECT OL3 2 CLC HL3 CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT C13 4 CLB CLC H131 H132 CONECT N4' 3 C4' H4'1 H4'2 CONECT C11 3 C2 OL1 CLB xxCONECT H1B 1 O1B xxCONECT H2A 1 O2A CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HL1 1 OL1 CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT H131 1 C13 CONECT H132 1 C13 CONECT HL3 1 OL3 CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' xxCONECT H3B 1 O3B END HET TD7 57 HETNAM TD7 (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2 HETNAM 2 TD7 -{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-met HETNAM 3 TD7 hyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid FORMUL TD7 C16 H24 N4 O10 P2 S1 RESIDUE TD8 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C8 CONECT N3 3 C2 C4 C35 CONECT C4 3 N3 C5 C4A CONECT C5 3 S1 C4 C5A CONECT C8 4 C2 C9 O9 H8 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C8 HO9 CONECT PA 4 O1A O2A O3A O5G CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT C10 4 C9 C12 H10 H10A CONECT O11 2 C14 HO11 CONECT C12 4 C10 C14 H12 H12A CONECT O12 1 C14 CONECT C14 3 O11 C12 O12 CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A H2AA H2AB CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT N3' 2 C2' C4' CONECT C35 4 N3 C5' H35 H35A CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C4A 4 C4 H4A H4AA H4AB CONECT C5' 3 C35 C4' C6' CONECT C5A 4 C5 C5B H5A H5AA CONECT C5B 4 C5A O5G H5B H5BA CONECT O5G 2 PA C5B CONECT C6' 3 N1' C5' H6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT HO11 1 O11 xxCONECT HO1B 1 O1B xxCONECT HO2A 1 O2A xxCONECT HO3B 1 O3B END HET TD8 61 HETNAM TD8 (5R)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-me HETNAM 2 TD8 thyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3- HETNAM 3 TD8 thiazol-3-ium-2-yl}-5-hydroxypentanoate FORMUL TD8 C17 H27 N4 O10 P2 S1 1+ RESIDUE TD9 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C8 CONECT N3 3 C2 C4 C35 CONECT C4 3 N3 C5 C4A CONECT C5 3 S1 C4 C5A CONECT C8 4 C2 C9 O9 H8 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C8 HO9 CONECT PA 4 O1A O2A O3A O5G CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT C10 4 C9 C12 H10 H10A CONECT O11 2 C14 H11 CONECT C12 4 C10 C14 H12 H12A CONECT O12 1 C14 CONECT C14 3 O11 C12 O12 CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A H2AA H2AB CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT N3' 2 C2' C4' CONECT C35 4 N3 C5' H35 H35A CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C4A 4 C4 H4A H4AA H4AB CONECT C5' 3 C35 C4' C6' CONECT C5A 4 C5 C5B H5A H5AA CONECT C5B 4 C5A O5G H5B H5BA CONECT O5G 2 PA C5B CONECT C6' 3 N1' C5' H6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H11 1 O11 xxCONECT HO2A 1 O2A xxCONECT HO1B 1 O1B xxCONECT HO2B 1 O2B END HET TD9 61 HETNAM TD9 (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-me HETNAM 2 TD9 thyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3- HETNAM 3 TD9 thiazol-3-ium-2-yl}-5-hydroxypentanoate FORMUL TD9 C17 H27 N4 O10 P2 S1 1+ RESIDUE TDA 41 CONECT O21 2 C21 H21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 H282 H281 CONECT C29 4 C28 C30 H292 H291 CONECT C30 4 C29 C31 H302 H301 CONECT C31 4 C30 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 H333 H332 H331 CONECT H21 1 O21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 END HET TDA 41 HETNAM TDA N-TRIDECANOIC ACID FORMUL TDA C13 H26 O2 RESIDUE TDB 30 CONECT S1 2 C7 C14 CONECT C7 3 S1 C8 C12 CONECT C8 4 C7 H81 H82 H83 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 B1 CONECT C14 3 S1 C13 C2 CONECT C2 3 C14 N2 H2 CONECT N2 2 C2 N1 CONECT N1 3 N2 B1 S15 CONECT B1 3 C13 N1 O1 CONECT O1 2 B1 HO1 CONECT S15 4 N1 O15 O16 C15 CONECT O15 1 S15 CONECT O16 1 S15 CONECT C15 4 S15 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET TDB 30 HETNAM TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]D HETNAM 2 TDB IAZABORININ-1-OL FORMUL TDB C9 H13 B1 N2 O3 S2 RESIDUE TDC 53 CONECT O12 1 C12 CONECT C12 3 O12 C1B C1C CONECT C1B 3 C12 C11 C51 CONECT C11 3 C1B O11 C1A CONECT O11 2 C11 H11 CONECT C1A 3 C11 C10 C61 CONECT C10 3 C1A O10 C9 CONECT O10 2 C10 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 H7 CONECT C61 3 C1A C7 C6 CONECT C6 3 C61 C62 C51 CONECT C62 4 C6 H621 H622 H623 CONECT C51 3 C1B C6 C5 CONECT C5 4 C51 C41 H5C1 H5C2 CONECT C1C 4 C12 C1 O1C C41 CONECT C1 3 C1C O1 C2 CONECT O1 1 C1 CONECT O1C 2 C1C H1C CONECT C41 4 C5 C1C C4 H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 3 C4 C43 C42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 H211 H212 CONECT H11 1 O11 CONECT H10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H41 1 C41 CONECT H1C 1 O1C CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 END HET TDC 53 HETNAM TDC 5A,6-ANHYDROTETRACYCLINE FORMUL TDC C22 H22 N2 O7 RESIDUE TDD 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET TDD 22 HETSYN TDD D-tert-leucine HETNAM TDD (2R)-2-amino-3,3-dimethyl-butanoic acid FORMUL TDD C6 H13 N1 O2 RESIDUE TDE 59 CONECT C2 3 O8 C3 N1 CONECT O8 1 C2 CONECT C3 4 C2 C4 N9 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 O7 H6 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C2 C7 HN1 CONECT O7 2 C6 HO7 CONECT N9 3 C3 C10 HN9 CONECT C10 3 N9 C12 O11 CONECT C12 4 C10 O21 C13 H12 CONECT O21 2 C12 C25 CONECT C25 4 O21 H251 H252 H253 CONECT C13 4 C12 O22 C14 H13 CONECT O22 2 C13 H22 CONECT C14 4 C13 O23 C15 H14 CONECT O23 2 C14 H23 CONECT C15 4 C14 O24 C16 H15 CONECT O24 2 C15 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C21 C20 C19 CONECT C21 4 C18 H211 H212 H213 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT O11 1 C10 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H13 1 C13 CONECT H22 1 O22 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H15 1 C15 CONECT H24 1 O24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TDE 59 HETNAM TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETH HETNAM 2 TDE YL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-Y HETNAM 3 TDE L)-AMIDE FORMUL TDE C18 H32 N2 O7 RESIDUE TDF 26 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 C13 CE1 CE2 CONECT C13 4 CZ F19 F20 F21 CONECT F19 1 C13 CONECT F20 1 C13 CONECT F21 1 C13 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET TDF 26 HETNAM TDF 4-(trifluoromethyl)-D-phenylalanine FORMUL TDF C10 H10 F3 N1 O2 RESIDUE TDG 45 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' END HET TDG 45 HETNAM TDG THIODIGALACTOSIDE FORMUL TDG C12 H22 O10 S1 RESIDUE TDH 30 CONECT CAC 3 CAG CAN H1 CONECT CAD 3 CAH CAN H2 CONECT CAE 3 CAI CAO H3 CONECT CAF 3 CAJ CAO H4 CONECT CAG 3 CAC CAP H5 CONECT CAH 3 CAD CAP H6 CONECT CAI 3 CAE CAQ H7 CONECT CAJ 3 CAF CAQ H8 CONECT CAK 3 CAR NAL H9 CONECT CAN 3 CAC CAD OAA CONECT CAO 3 CAE CAF OAB CONECT CAP 3 CAG CAH CAR CONECT CAQ 3 CAI CAJ NAS CONECT CAR 3 CAK CAP NAS CONECT NAL 2 CAK NAM CONECT NAM 2 NAL NAS CONECT NAS 3 CAQ CAR NAM CONECT OAA 2 CAN H10 CONECT OAB 2 CAO H11 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 OAA CONECT H11 1 OAB END HET TDH 30 HETNAM TDH 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol FORMUL TDH C14 H11 N3 O2 RESIDUE TDI 39 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N6 N1 CONECT CS5 4 S HS51 HS52 HS53 CONECT S 2 CS5 C5' CONECT C5' 4 S C4' H5'1 H5'2 CONECT C4' 4 C5' C1' C3' H4' CONECT C1' 4 C4' N1' H1'1 H1'2 CONECT N1' 3 C1' C10 C2' CONECT C10 4 N1' C9 H101 H102 CONECT C9 3 C4 C10 C8 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H2 1 C2 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS53 1 CS5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET TDI 39 HETSYN TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METH HETSYN 2 TDI YLTHIOMETHYL)PYRROLIDINE HETNAM TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 TDI HYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL FORMUL TDI C13 H19 N5 O1 S1 RESIDUE TDK 60 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 CMA CONECT CMA 4 C2 OM1 CMB PC CONECT OM1 2 CMA HM1 CONECT CMB 4 CMA HMB1 HMB2 HMB3 CONECT PC 4 CMA OM3 OM2 OM4 CONECT OM3 2 PC HM3 CONECT OM2 2 PC CMC CONECT CMC 4 OM2 HMC1 HMC2 HMC3 CONECT OM4 1 PC CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B xxCONECT H2A 1 O2A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM1 1 OM1 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB xxCONECT HM3 1 OM3 CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TDK 60 HETSYN TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE HETNAM TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HY HETNAM 2 TDK DROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[( HETNAM 3 TDK S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL- HETNAM 4 TDK 1,3-THIAZOL-3-IUM FORMUL TDK C15 H26 N4 O11 P3 S1 1+ RESIDUE TDL 55 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 CLA CONECT CLA 4 C2 OL1 CLB CLC CONECT OL1 2 CLA HL1 CONECT CLB 4 CLA HLB1 HLB2 HLB3 CONECT CLC 3 CLA OL2 OL3 CONECT OL2 2 CLC HL2 CONECT OL3 1 CLC CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B xxCONECT H2A 1 O2A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HL1 1 OL1 CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT HLB3 1 CLB CONECT HL2 1 OL2 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TDL 55 HETSYN TDL 2-LACTYLTHIAMIN DIPHOSPHATE HETNAM TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY HETNAM 2 TDL -1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL HETNAM 3 TDL ]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM FORMUL TDL C15 H23 N4 O10 P2 S1 1+ RESIDUE TDM 51 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O7 CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 C27 N3 CONECT C27 3 C2 C29 O28 CONECT C29 4 C27 H291 H292 H293 CONECT O28 2 C27 H28 CONECT N3 3 C2 C4 C7' CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C4' C6' CONECT C4' 3 C5' N4' N3' CONECT N4' 3 C4' H4'1 H4'2 CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N1' 2 C2' C6' CONECT C6' 3 C5' N1' H6' xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H28 1 O28 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6' 1 C6' END HET TDM 51 HETSYN TDM 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE HETNAM TDM 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1 HETNAM 2 TDM -HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5- HETNAM 3 TDM YL]ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TDM C14 H22 N4 O8 P2 S1 RESIDUE TDO 59 CONECT O4P 1 P2 CONECT P2 4 O4P O3P O1 OPP CONECT O3P 2 P2 H3PO CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2PO CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N11 H1' CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C61 3 N11 C51 H61 xxCONECT H3PO 1 O3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 xxCONECT H2PO 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H31 1 N31 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H61 1 C61 END HET TDO 59 HETNAM TDO DTDP-4-KETO-L-RHAMNOSE FORMUL TDO C16 H24 N2 O15 P2 RESIDUE TDP 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT H13 1 O13 xxCONECT H23 1 O23 END HET TDP 44 HETNAM TDP THIAMIN DIPHOSPHATE FORMUL TDP C12 H18 N4 O7 P2 S1 RESIDUE TDR 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5M1 1 CM5 CONECT H5M2 1 CM5 CONECT H5M3 1 CM5 CONECT H6 1 C6 END HET TDR 15 HETNAM TDR THYMINE FORMUL TDR C5 H6 N2 O2 RESIDUE TDS 68 CONECT CBC 4 CBB HBC1 HBC2 HBC3 CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 3 CAQ OAO CAH CONECT OAO 2 CAP CAN CONECT CAH 3 CAP CAI CAG CONECT CAI 4 CAH HAI1 HAI2 HAI3 CONECT CAG 3 CAH OAC CAF CONECT OAC 1 CAG CONECT CAF 3 CAG CAN CAE CONECT CAN 3 OAO CAF CAM CONECT CAM 3 CAN OBD CAL CONECT OBD 2 CAM HBD CONECT CAL 3 CAM OAK CAD CONECT OAK 2 CAL CAJ CONECT CAJ 4 OAK HAJ1 HAJ2 HAJ3 CONECT CAD 3 CAL CAE HAD CONECT CAE 3 CAF CAD OAB CONECT OAB 2 CAE CAA CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HBD 1 OBD CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET TDS 68 HETSYN TDS TRIDECYL-STIGMATELLIN HETNAM TDS 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN- HETNAM 2 TDS 4-ONE FORMUL TDS C25 H38 O5 RESIDUE TDT 114 CONECT PN 4 O1N O2N O3P O5M CONECT O1N 1 PN CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT O5M 2 PN C5M CONECT C5M 4 O5M C4M H5M1 H5M2 CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M H1 CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M H2 CONECT C1M 4 O4M C2M N1N H1M CONECT N1N 3 C1M C6N C2N CONECT C6N 3 N1N C5N H6N CONECT C5N 3 C6N C4N H5N CONECT C4N 4 C5N C3N N3 H4N CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H2N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 1 C3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 1 C2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A H6A1 H6A2 CONECT C 4 C1 C8 N2 H CONECT C1 3 C N O CONECT N 3 C1 C2 C4 CONECT O 1 C1 CONECT C2 4 N C3 H21 H22 CONECT C3 4 C2 C7 H31 H32 CONECT C4 4 N C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C3 C6 H71 H72 CONECT C8 3 C C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 3 N1 N2 H15 CONECT N1 2 C15 C16 CONECT C16 3 N1 C17 N4 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 N2 S CONECT N2 3 C C15 C18 CONECT S 1 C18 CONECT C19 3 C17 N3 H19 CONECT N3 3 C4N C19 N4 CONECT N4 2 C16 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT H1 1 O3M CONECT H2M 1 C2M CONECT H2 1 O2M CONECT H1M 1 C1M CONECT H6N 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 END HET TDT 114 HETNAM TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO HETNAM 2 TDT [3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT FORMUL TDT C40 H44 N12 O15 P2 S1 4- RESIDUE TDU 39 CONECT OAA 1 CAR CONECT CAB 3 CAF CAQ HAB CONECT CAC 3 CAD CAS HAC CONECT CAD 3 CAC CAT HAD CONECT CAE 3 CAS CAU HAE CONECT CAF 4 CAB CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAJ HAH HAHA CONECT CAI 4 CAK NAN HAI HAIA CONECT CAJ 4 CAH CAQ HAJ HAJA CONECT CAK 4 CAI CAQ HAK HAKA CONECT NAL 2 NAM SAP CONECT NAM 2 NAL CAT CONECT NAN 3 CAI CAR HNAN CONECT NAO 3 CAR CAS HNAO CONECT SAP 2 NAL CAU CONECT CAQ 3 CAB CAJ CAK CONECT CAR 3 OAA NAN NAO CONECT CAS 3 CAC CAE NAO CONECT CAT 3 CAD NAM CAU CONECT CAU 3 CAE SAP CAT CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET TDU 39 HETSYN TDU 1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenyleth HETSYN 2 TDU yl)urea HETNAM TDU 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl HETNAM 2 TDU )ethyl]urea FORMUL TDU C15 H18 N4 O1 S1 RESIDUE TDV 65 CONECT C12 4 C13 C10 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT F35 1 C32 CONECT C32 3 F35 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 N26 C28 CONECT N26 2 C27 N25 CONECT N25 2 N26 N24 CONECT C28 3 C27 N24 H28 CONECT N24 3 N25 C28 C22 CONECT C22 4 N24 C21 C23 H22 CONECT C21 4 C22 N9 H211 H212 CONECT C23 4 C22 C8 H231 H232 CONECT C8 4 C23 C6 N9 H8 CONECT C6 3 C8 O7 N5 CONECT O7 1 C6 CONECT N9 3 C10 C21 C8 CONECT N5 3 C6 C4 C1 CONECT C4 4 N5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 N5 C2 H11C H12C CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET TDV 65 HETNAM TDV 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2- HETNAM 2 TDV pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan HETNAM 3 TDV -1-one FORMUL TDV C27 H30 F1 N5 O2 RESIDUE TDW 52 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C27 CONECT N3 3 C2 C4 C7' CONECT C4 3 N3 C5 CM4 CONECT C5 3 S1 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' N3' CM2 CONECT C27 4 C2 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 C27 H29 H29A H29B CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT N3' 2 C2' C4' CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 N3 C5' H7' H7'A CONECT CM2 4 C2' HM2 HM2A HM2B CONECT CM4 4 C4 HM4 HM4A HM4B CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HO1B 1 O1B CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 END HET TDW 52 HETNAM TDW 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methy HETNAM 2 TDW l-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl HETNAM 3 TDW phosphono hydrogen phosphate FORMUL TDW C14 H23 N4 O8 P2 S1 1+ RESIDUE TDX 58 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1B CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3' CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT C1' 4 O1' O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C4' H5B H5D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3A CONECT C4' 4 C5' C3' O4' H4' CONECT O4' 2 C4' HO4' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT HO3' 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B CONECT H1' 1 C1' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3A 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' END HET TDX 58 HETNAM TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL TDX C15 H24 N2 O15 P2 RESIDUE TDY 43 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HA1 HB2 CONECT C4' 4 C5' O4' C3' HB CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' HB1 HC2 CONECT C1' 4 O4' C2' N1 HD CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 N5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H61C H62C CONECT N5 3 C5 CM5 H51N CONECT OP2 2 P HA CONECT CM5 4 N5 HM51 HM52 HM53 CONECT OP3 2 P HP3 CONECT HA 1 OP2 xxCONECT HP3 1 OP3 CONECT HA1 1 C5' CONECT HB2 1 C5' CONECT HB 1 C4' CONECT HC 1 C3' CONECT HD 1 C1' CONECT H3' 1 O3' CONECT HB1 1 C2' CONECT HC2 1 C2' CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H51N 1 N5 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET TDY 43 HETNAM TDY 5-(METHYLAMINO)THYMIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL TDY C11 H20 N3 O8 P1 RESIDUE TDZ 58 CONECT CAM 4 CAL CBE HAM1 HAM2 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CBB 3 CAL CAZ CBC CONECT CAZ 3 CBB CAC CBA CONECT CAC 4 CAZ HAC1 HAC2 HAC3 CONECT CBA 3 CAZ OAG CAX CONECT OAG 2 CBA HOAG CONECT CAX 3 CBA CAA CAY CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT CAY 3 CAX CAB CBC CONECT CAB 4 CAY HAB1 HAB2 HAB3 CONECT CBC 3 CBB CAY OAR CONECT OAR 2 CBC CBE CONECT CBE 4 CAM OAR CAD CAN CONECT CAD 4 CBE HAD1 HAD2 HAD3 CONECT CAN 4 CBE OAQ HAN1 HAN2 CONECT OAQ 2 CAN CAW CONECT CAW 3 OAQ CAK CAJ CONECT CAK 3 CAW CAI HAK CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAV HAH CONECT CAV 3 CAI CAH CAO CONECT CAO 4 CAV CBD HAO1 HAO2 CONECT CBD 4 CAO SAS CAU HBD CONECT SAS 2 CBD CAT CONECT CAT 3 SAS OAE NAP CONECT OAE 1 CAT CONECT NAP 3 CAT CAU HNAP CONECT CAU 3 CBD NAP OAF CONECT OAF 1 CAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAG 1 OAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBD 1 CBD CONECT HNAP 1 NAP END HET TDZ 58 HETSYN TDZ TROGLITAZONE HETNAM TDZ (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHY HETNAM 2 TDZ DRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2, HETNAM 3 TDZ 4-DIONE FORMUL TDZ C24 H27 N1 O5 S1 RESIDUE TE 1 END HET TE 1 HETNAM TE TELLURIUM FORMUL TE Te1 RESIDUE TE1 40 CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAB 2 CAH HOAB CONECT OAC 2 CAD CAJ CONECT CAD 4 OAC HAD HADA HADB CONECT CAE 4 CAF HAE HAEA HAEB CONECT CAF 4 CAA CAE CAG HAF CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 OAB CAG CAI HAH CONECT CAI 3 CAH CAJ CAO CONECT CAJ 3 OAC CAI CAK CONECT CAK 3 CAJ CAQ HAK CONECT OAL 2 CAN HOAL CONECT OAM 1 CAN CONECT CAN 3 OAL OAM CAS CONECT CAO 3 CAI CAP HAO CONECT CAP 3 CAO CAQ CAT CONECT CAQ 3 CAK CAP OAR CONECT OAR 2 CAQ HOAR CONECT CAS 3 CAN CAT HAS CONECT CAT 3 CAP CAS HAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HOAR 1 OAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HOAL 1 OAL END HET TE1 40 HETNAM TE1 (2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-me HETNAM 2 TE1 thoxyphenyl}prop-2-enoic acid FORMUL TE1 C15 H20 O5 RESIDUE TE2 117 CONECT CAA 4 NOP HAA HAAA HAAB CONECT CAB 4 NCA HAB HABA HABB CONECT CAC 4 CCB HAC HACA HACB CONECT CAD 4 CCB HAD HADA HADB CONECT CAE 4 CCC HAE HAEA HAEB CONECT CAF 4 CCC HAF HAFA HAFB CONECT NAG 3 SCD HNAG HNAA CONECT OAH 1 CBO CONECT OAI 1 SCD CONECT OAJ 1 SCD CONECT CAK 3 CAM CBP HAK CONECT CAL 4 CAN CBQ HAL HALA CONECT CAM 3 CAK CBR HAM CONECT CAN 3 CAL CBT HAN CONECT CAO 3 CAQ CAS HAO CONECT CAP 3 CAR CAV HAP CONECT CAQ 3 CAO CAY HAQ CONECT CAR 3 CAP CAZ HAR CONECT CAS 3 CAO CBW HAS CONECT CAT 3 CAW CBU HAT CONECT CAU 3 CAX CBU HAU CONECT CAV 3 CAP CBX HAV CONECT CAW 3 CAT CBV HAW CONECT CAX 3 CAU CBV HAX CONECT CAY 3 CAQ CBY HAY CONECT CAZ 3 CAR CBZ HAZ CONECT CBA 4 CBB CBC HBA HBAA CONECT CBB 4 CBA CBD HBB HBBA CONECT CBC 4 CBA CBF HBC HBCA CONECT CBD 4 CBB CBG HBD HBDA CONECT CBE 4 CBH CBI HBE HBEA CONECT CBF 4 CBC NBL HBF HBFA CONECT CBG 4 CBD NBM HBG HBGA CONECT CBH 4 CBE CBP HBH HBHA CONECT CBI 4 CBE CBQ HBI HBIA CONECT CBJ 4 CBK CBO HBJ HBJA CONECT CBK 4 CBJ CBU HBK HBKA CONECT NBL 3 CBF CBO HNBL CONECT NBM 3 CBG CBS HNBM CONECT CBO 3 OAH CBJ NBL CONECT CBP 3 CAK CBH CBS CONECT CBQ 3 CAL CBI CBS CONECT CBR 3 CAM CCB NOP CONECT CBS 3 NBM CBP CBQ CONECT CBT 3 CAN NCA CCC CONECT CBU 3 CAT CAU CBK CONECT CBV 3 CAW CAX SCD CONECT CBW 3 CAS CBY NOP CONECT CBX 3 CAV CBZ NCA CONECT CBY 3 CAY CBW CCB CONECT CBZ 3 CAZ CBX CCC CONECT NCA 3 CAB CBT CBX CONECT CCB 4 CAC CAD CBR CBY CONECT CCC 4 CAE CAF CBT CBZ CONECT SCD 4 NAG OAI OAJ CBV CONECT NOP 3 CAA CBR CBW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HNBL 1 NBL CONECT HNBM 1 NBM END HET TE2 117 HETNAM TE2 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trim HETNAM 2 TE2 ethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-( HETNAM 3 TE2 1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylide HETNAM 4 TE2 ne]cyclohex-1-en-1-yl}amino)hexyl]propanamide FORMUL TE2 C47 H61 N5 O3 S1 RESIDUE TE6 13 CONECT O1 2 TE1 HO1 CONECT O2 2 TE1 HO1A CONECT O3 2 TE1 HO2 CONECT HO1 1 O1 CONECT HO1A 1 O2 CONECT HO2 1 O3 CONECT O4 2 TE1 HO3 CONECT O5 2 TE1 HO3A CONECT O6 2 TE1 HO4 CONECT HO3 1 O4 CONECT HO3A 1 O5 CONECT HO4 1 O6 END HET TE6 13 HETNAM TE6 Orthotelluric acid FORMUL TE6 H6 O6 Te1 RESIDUE TE7 45 CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 NAX HAB HABA HABB CONECT CAC 4 NAX HAC HACA HACB CONECT OAD 1 CAR CONECT CAE 3 CAH CAP HAE CONECT CAF 3 CAG CAQ HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 CAE CAU HAH CONECT CAI 3 NAM NAY HAI CONECT CAJ 3 CAP CAT HAJ CONECT CAK 4 CAL NAN HAK HAKA CONECT CAL 4 CAK NAX HAL HALA CONECT NAM 2 CAI CAS CONECT NAN 3 CAK CAQ HNAN CONECT OAO 2 CAA CAP CONECT CAP 3 CAE CAJ OAO CONECT CAQ 3 CAF NAN CAV CONECT CAR 3 OAD CAT CAV CONECT CAS 3 CAG NAM CAW CONECT CAT 3 CAJ CAR CAU CONECT CAU 3 CAH CAT NAY CONECT CAV 3 CAQ CAR CAW CONECT CAW 3 CAS CAV NAY CONECT NAX 3 CAB CAC CAL CONECT NAY 3 CAI CAU CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN END HET TE7 45 HETNAM TE7 5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[ HETNAM 2 TE7 4,5,1-de]acridin-6-one FORMUL TE7 C19 H20 N4 O2 RESIDUE TEA 23 CONECT N 4 C11 C21 C31 HN CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT HN 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TEA 23 HETNAM TEA TRIETHYLAMMONIUM ION FORMUL TEA C6 H16 N1 1+ RESIDUE TEB 48 CONECT C7 3 O14 C6 H7 CONECT O14 1 C7 CONECT C6 4 C7 C8 C5 H6 CONECT C8 4 C6 O15 C9 H8 CONECT O15 2 C8 HO15 CONECT C9 4 C8 H9 H9A H9B CONECT C5 4 C6 C1 N4 H5 CONECT C1 4 C5 C10 C2 H1 CONECT C10 4 C1 H10 H10A H10B CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C11 C2 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HO13 CONECT O12 1 C11 CONECT C2 3 C1 C3 S16 CONECT S16 2 C2 C17 CONECT C17 4 S16 C20 C18 H17 CONECT C20 4 C17 N19 H20 H20A CONECT N19 3 C20 C18 C21 CONECT C18 4 C17 N19 H18 H18A CONECT C21 3 N19 N25 S22 CONECT N25 2 C21 C24 CONECT C24 4 N25 C23 H24 H24A CONECT C23 4 C24 S22 H23 H23A CONECT S22 2 C21 C23 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO13 1 O13 END HET TEB 48 HETSYN TEB Tebipenem (open form) HETNAM TEB (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio HETNAM 2 TEB )-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- d HETNAM 3 TEB ihydro-1H-pyrrole-2-carboxylic acid FORMUL TEB C16 H23 N3 O4 S2 RESIDUE TED 82 CONECT P 4 O5' OP3 OP1 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 N10 CONECT O9 1 C9 CONECT C1' 4 N1 C2' O4' H1' CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 CY5 HN13 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CY1 4 CY5 NYA HY1 HY1A CONECT OY1 1 CY5 CONECT CY2 4 CY6 NYB HY2 HY2A CONECT OY2 1 CY6 CONECT CY3 4 CY7 NYB HY3 HY3A CONECT OY3 1 CY7 CONECT CY4 4 CY8 NYA HY4 HY4A CONECT OY4 2 CY8 HOY4 CONECT CY5 3 N13 CY1 OY1 CONECT CY6 3 CY2 OY2 OY6 CONECT OY6 2 CY6 HOY6 CONECT CY7 3 CY3 OY3 OY7 CONECT OY7 2 CY7 HOY7 CONECT CY8 3 CY4 OY4 OY8 CONECT OY8 1 CY8 CONECT CYA 4 NYA CYB HYA HYAA CONECT NYA 3 CY1 CY4 CYA CONECT CYB 4 CYA NYB HYB HYBA CONECT NYB 3 CY2 CY3 CYB CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HY1 1 CY1 CONECT HY1A 1 CY1 CONECT HY2 1 CY2 CONECT HY2A 1 CY2 CONECT HY3 1 CY3 CONECT HY3A 1 CY3 CONECT HY4 1 CY4 CONECT HY4A 1 CY4 CONECT HOY4 1 OY4 CONECT HOY6 1 OY6 CONECT HOY7 1 OY7 CONECT HYA 1 CYA CONECT HYAA 1 CYA CONECT HYB 1 CYB CONECT HYBA 1 CYB xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET TED 82 HETNAM TED 5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4 HETNAM 2 TED ,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5' HETNAM 3 TED -(dihydrogen phosphate) FORMUL TED C24 H35 N6 O16 P1 RESIDUE TEE 9 CONECT N 3 CA HN1 HN2 CONECT CB 3 CA SG HB2 CONECT CA 3 N CB HA CONECT SG 2 CB HS CONECT HN1 1 N CONECT HN2 1 N CONECT HB2 1 CB CONECT HA 1 CA CONECT HS 1 SG END HET TEE 9 HETSYN TEE 2-THIOETHENAMINE HETNAM TEE 2-AMINO-ETHENETHIOL FORMUL TEE C2 H5 N1 S1 RESIDUE TEF 28 CONECT CA 4 N CB C HA CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT N2 3 N3 N5 CZ CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT N3 2 N2 C7 CONECT CD1 3 CG CE1 HD1 CONECT N4 2 N5 C7 CONECT CE1 3 CD1 CZ HE1 CONECT N5 2 N2 N4 CONECT CZ 3 N2 CE1 CE2 CONECT C7 3 N3 N4 H7 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA OXT O CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT H7 1 C7 CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET TEF 28 HETSYN TEF p-(2-tetrazolyl)-phenylalanine HETNAM TEF 4-(2H-tetrazol-2-yl)-L-phenylalanine FORMUL TEF C10 H11 N5 O2 RESIDUE TEI 38 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C19 CONECT C5 3 S1 C4 C20 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 2 C8 N13 CONECT N13 1 C12 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 O21 END HET TEI 38 HETNAM TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARB HETNAM 2 TEI OXYLIC ACID FORMUL TEI C16 H16 N2 O3 S1 RESIDUE TEJ 69 CONECT O21 1 C17 CONECT C17 3 O21 C18 O16 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 H20 H20A CONECT C19 4 C18 C15 H19 H51 CONECT C15 4 C19 O16 C12 H15 CONECT O16 2 C17 C15 CONECT C12 4 C15 C10 H12 H12A CONECT C10 4 C12 C11 C7 H10 CONECT C11 4 C10 H11 H11A H11B CONECT C7 4 C10 C8 C6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C5 H9 H9A CONECT C5 4 C9 C6 C4 H5 CONECT C6 4 C7 C5 C22 C1 CONECT C22 4 C6 H22 H22A H22B CONECT C4 3 C5 C3 C23 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT C23 3 C4 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O34 C73 H27 CONECT O34 2 C27 HO34 CONECT C73 4 C27 C29 H73 H73A CONECT C29 4 C73 O32 C30 H29 CONECT O32 2 C29 HO32 CONECT C30 3 C25 C29 C31 CONECT C31 3 C30 H31 H31A CONECT H31 1 C31 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H51 1 C19 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT HO34 1 O34 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H29 1 C29 CONECT HO32 1 O32 CONECT H31A 1 C31 END HET TEJ 69 HETSYN TEJ (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone HETNAM TEJ (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-se HETNAM 2 TEJ cocholesta-5,7,10,25(27)-tetraen-26-one FORMUL TEJ C27 H38 O4 RESIDUE TEL 123 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 N6 C7 H3 CONECT C4 4 C2 C8 O9 H4 CONECT O5 2 C2 C10 CONECT N6 3 C3 C10 C11 CONECT C7 4 C3 C12 C13 H7 CONECT C8 4 C4 C14 H81 H82 CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C11 4 N6 C17 H111 H112 CONECT C12 4 C7 H121 H122 H123 CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 H141 H142 H143 CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT C17 4 C11 C22 H171 H172 CONECT O18 1 C13 CONECT C19 4 C13 C23 C24 H19 CONECT O20 1 C15 CONECT C21 4 C15 C25 C26 H21 CONECT C22 4 C17 C27 H221 H222 CONECT C23 4 C19 H231 H232 H233 CONECT C24 4 C19 C28 H241 H242 CONECT C25 4 C21 H251 H252 H253 CONECT C26 3 C21 O29 C30 CONECT C27 4 C22 N31 H271 H272 CONECT C28 4 C24 O32 C33 C34 CONECT O29 1 C26 CONECT C30 4 C26 C34 C35 H30 CONECT N31 3 C27 C36 C37 CONECT O32 2 C28 C38 CONECT C33 4 C28 H331 H332 H333 CONECT C34 4 C28 C30 O39 H34 CONECT C35 4 C30 H351 H352 H353 CONECT C36 3 N31 C40 H36 CONECT C37 3 N31 N41 H37 CONECT C38 4 O32 H381 H382 H383 CONECT O39 2 C34 C42 CONECT C40 3 C36 N41 C43 CONECT N41 2 C37 C40 CONECT C42 4 O39 C44 O45 H42 CONECT C43 3 C40 C46 C47 CONECT C44 4 C42 O48 C49 H44 CONECT O45 2 C42 C50 CONECT C46 3 C43 C51 H46 CONECT C47 3 C43 N52 H47 CONECT O48 2 C44 H48 CONECT C49 4 C44 N53 C54 H49 CONECT C50 4 O45 C54 C55 H50 CONECT C51 3 C46 C56 H51 CONECT N52 2 C47 C56 CONECT N53 3 C49 C57 C58 CONECT C54 4 C49 C50 H541 H542 CONECT C55 4 C50 H551 H552 H553 CONECT C56 3 C51 N52 H56 CONECT C57 4 N53 H571 H572 H573 CONECT C58 4 N53 H581 H582 H583 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 O48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H56 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 END HET TEL 123 HETSYN TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL-2 HETSYN 2 TEL ,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) OX HETSYN 3 TEL Y] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO) BE HETSYN 4 TEL TA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15-HEXAMETHYL HETSYN 5 TEL -4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE HETNAM TEL TELITHROMYCIN FORMUL TEL C43 H65 N5 O10 RESIDUE TEM 22 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C9 H2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 4 C2 C10 H91 H92 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET TEM 22 HETNAM TEM N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE FORMUL TEM C7 H11 N1 O3 RESIDUE TEN 26 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O3 2 P1 C3 CONECT C3 4 O3 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O4 2 P1 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET TEN 26 HETNAM TEN TRIETHYL PHOSPHATE FORMUL TEN C6 H15 O4 P1 RESIDUE TEO 13 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4A O4B CONECT O4A 1 C4 CONECT O4B 2 C4 HOB4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HOB4 1 O4B END HET TEO 13 HETNAM TEO MALATE LIKE INTERMEDIATE FORMUL TEO C4 H4 O5 2- RESIDUE TEP 21 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN7 1 N7 CONECT H8 1 C8 END HET TEP 21 HETNAM TEP THEOPHYLLINE FORMUL TEP C7 H8 N4 O2 RESIDUE TER 40 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N14 CONECT HN42 1 N14 END HET TER 40 HETSYN TER THERMOSPERMINE; PA(334) HETNAM TER N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE FORMUL TER C10 H26 N4 RESIDUE TES 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TES 49 HETNAM TES TESTOSTERONE FORMUL TES C19 H28 O2 RESIDUE TET 81 CONECT C1 3 N1 C6 O1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C5 C2 CONECT C5 3 N2 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 C15 O11 H9 CONECT C2 4 N2 C9 O3 H2 CONECT O3 2 C2 C4 CONECT C4 4 O3 C15 C12 H4 CONECT C15 4 C9 C4 O14 H15 CONECT C12 4 C4 O4 H121 H122 CONECT O14 2 C15 HO4 CONECT O11 2 C9 HO1 CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 C10 CONECT O9 1 P2 CONECT O10 2 P2 HO0 CONECT C10 4 O8 C18 O23 H10 CONECT C18 4 C10 C13 N3 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 C17 O23 H16 CONECT C17 4 C16 O24 H171 H172 CONECT C7 3 N3 O12 C8 CONECT N3 3 C18 C7 HN3 CONECT O21 2 C13 C11 CONECT O22 2 C20 HO2 CONECT O23 2 C10 C16 CONECT O24 2 C17 H24 CONECT O12 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 F1 H191 H192 CONECT O13 2 C11 P3 CONECT P3 4 O13 O15 O16 O17 CONECT O15 1 P3 CONECT O16 2 P3 HOF CONECT O17 2 P3 HO7 CONECT C14 3 C11 O18 O19 CONECT O18 2 C14 HO8 CONECT O19 1 C14 CONECT F1 1 C19 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O14 CONECT HO1 1 O11 xxCONECT HO6 1 O6 xxCONECT HO0 1 O10 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT HO2 1 O22 CONECT H24 1 O24 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 xxCONECT HOF 1 O16 xxCONECT HO7 1 O17 CONECT HO8 1 O18 END HET TET 81 HETNAM TET URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-P HETNAM 2 TET HOSPHONOOXY)PROPIONIC ACID FORMUL TET C20 H31 F1 N3 O23 P3 RESIDUE TEU 45 CONECT O1 2 C1' C1 CONECT C1' 4 O1 C2' H1 H2 CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' H4 CONECT C4' 4 C3' O4' C5' H5 CONECT O4' 2 C4' H6 CONECT C5' 4 C4' O5' C6' H7 CONECT O5' 2 C5' H8 CONECT C6' 4 C5' O6' H9 H10 CONECT O6' 2 C6' H11 CONECT C1 4 O1 C2 O5 H12 CONECT C2 4 C1 O2 C3 H13 CONECT O2 2 C2 H14 CONECT C3 4 C2 O3 C4 H15 CONECT O3 2 C3 H16 CONECT C4 4 C3 O4 C5 H17 CONECT O4 2 C4 H18 CONECT C5 4 C4 O5 C6 H19 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT H1 1 C1' CONECT H2 1 C1' CONECT H3 1 C3' CONECT H4 1 O3' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C5' CONECT H8 1 O5' CONECT H9 1 C6' CONECT H10 1 C6' CONECT H11 1 O6' CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 O2 CONECT H15 1 C3 CONECT H16 1 O3 CONECT H17 1 C4 CONECT H18 1 O4 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 END HET TEU 45 HETNAM TEU 1-O-alpha-D-glucopyranosyl-D-fructose FORMUL TEU C12 H22 O11 RESIDUE TF1 47 CONECT N1 3 C1 C2 C3 CONECT C1 3 N1 C4 O1 CONECT C2 4 N1 C5 C6 H2 CONECT C3 4 N1 C7 H3C1 H3C2 CONECT C4 4 C1 C8 C9 O2 CONECT O1 1 C1 CONECT C5 4 C2 N2 H5C1 H5C2 CONECT C6 4 C2 H6C1 H6C2 H6C3 CONECT C7 4 C3 N2 C10 H7 CONECT C8 4 C4 F1 F2 F3 CONECT C9 4 C4 H9C1 H9C2 H9C3 CONECT O2 2 C4 HA CONECT N2 3 C5 C7 C11 CONECT C10 4 C7 H101 H102 H103 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT C11 3 N2 C12 O3 CONECT C12 3 C11 C13 C14 CONECT O3 1 C11 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 C18 CONECT C18 2 C17 N3 CONECT N3 1 C18 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TF1 47 HETNAM TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDR HETNAM 2 TF1 OXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITR HETNAM 3 TF1 ILE FORMUL TF1 C18 H20 F3 N3 O3 RESIDUE TF2 50 CONECT C1 3 S1 C2 C3 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT N1 3 S1 C6 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 3 C2 C8 C9 CONECT C5 3 C3 C8 H5 CONECT C6 3 N1 C10 C11 CONECT C7 4 N1 C12 H7C1 H7C2 CONECT C8 3 C4 C5 N2 CONECT C9 4 C4 H9C1 H9C2 H9C3 CONECT C10 3 C6 C13 H10 CONECT C11 3 C6 C14 H11 CONECT C12 4 C7 H121 H122 H123 CONECT N2 3 C8 C15 HA CONECT C13 3 C10 C16 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 N2 C17 O3 CONECT C16 3 C13 C14 H16 CONECT C17 4 C15 C18 C19 O4 CONECT O3 1 C15 CONECT C18 4 C17 F1 F2 F3 CONECT C19 4 C17 H191 H192 H193 CONECT O4 2 C17 H4 CONECT F1 1 C18 CONECT F2 1 C18 CONECT F3 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H4 1 O4 END HET TF2 50 HETNAM TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TR HETNAM 2 TF2 IFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE FORMUL TF2 C19 H21 F3 N2 O4 S1 RESIDUE TF3 50 CONECT C1 3 C2 C3 O1 CONECT C2 3 C1 C4 CL1 CONECT C3 3 C1 C5 H3 CONECT O1 2 C1 C6 CONECT C4 3 C2 C7 H4 CONECT CL1 1 C2 CONECT C5 3 C3 C7 H5 CONECT C6 4 O1 C8 H6C1 H6C2 CONECT C7 3 C4 C5 C9 CONECT C8 3 C6 C10 C11 CONECT C9 4 C7 C12 H9C1 H9C2 CONECT C10 3 C8 C13 H10 CONECT C11 3 C8 C14 H11 CONECT C12 3 C9 N1 O2 CONECT C13 3 C10 C15 H13 CONECT C14 3 C11 C15 H14 CONECT N1 3 C12 C16 H1 CONECT O2 1 C12 CONECT C15 3 C13 C14 C17 CONECT C16 4 N1 C18 H161 H162 CONECT C17 4 C15 C19 C20 H17 CONECT C18 4 C16 N2 H181 H182 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT N2 3 C18 H2N1 H2N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET TF3 50 HETNAM TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY] HETNAM 2 TF3 PHENYL} ACETAMIDE FORMUL TF3 C20 H25 Cl1 N2 O2 RESIDUE TF4 8 CONECT C1 4 C CL1 CL2 H1 CONECT C 3 C1 O O2 CONECT O 1 C CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT O2 2 C H2 CONECT H1 1 C1 CONECT H2 1 O2 END HET TF4 8 HETNAM TF4 DICHLORO-ACETIC ACID FORMUL TF4 C2 H2 Cl2 O2 RESIDUE TF5 30 CONECT C10 3 C9 C11 H10 CONECT C17 4 C16 O20 H171 H172 CONECT C16 4 C17 O H161 H162 CONECT C8 3 C7 F13 C9 CONECT C7 3 C8 F C6 CONECT C5 3 C4 C H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O CONECT C2 3 C3 C6 C1 CONECT O 2 C16 C3 CONECT C 3 C5 C1 H CONECT F13 1 C8 CONECT F 1 C7 CONECT C9 3 C10 C8 F14 CONECT F14 1 C9 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C2 C11 CONECT C1 3 C2 C H1 CONECT O20 2 C17 HO20 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H 1 C CONECT H11 1 C11 CONECT H1 1 C1 CONECT HO20 1 O20 END HET TF5 30 HETNAM TF5 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL FORMUL TF5 C14 H11 F3 O2 RESIDUE TF6 46 CONECT N3 3 C4 C8 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C1 H6 CONECT C7 4 C6 C12 H7 H7A CONECT C8 3 N3 O9 O3 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C24 H21 CONECT C24 3 C21 C23 C25 CONECT O9 1 C8 CONECT C2 4 N3 C1 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT C12 3 C7 C13 C17 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 O18 CONECT O18 2 C16 C19 CONECT C19 3 C20 O18 N24 CONECT N24 2 C19 C23 CONECT C23 3 C24 N24 H23 CONECT C25 4 C24 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT O3 2 C8 H19 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H19 1 O3 END HET TF6 46 HETNAM TF6 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piper HETNAM 2 TF6 idine-1-carboxylic acid FORMUL TF6 C19 H19 F3 N2 O3 RESIDUE TF7 30 CONECT S1 4 C2 O12 O13 HS1 CONECT C2 4 S1 C3 C14 C20 CONECT C3 4 C2 N4 C9 H3 CONECT N4 3 C3 HN4 HN4A CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 HO11 CONECT O12 2 S1 HO12 CONECT O13 2 S1 HO13 CONECT C14 4 C2 N15 H14 H14A CONECT N15 3 C14 N16 C19 CONECT N16 2 N15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT C20 4 C2 H20 H20A H20B CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HS1 1 S1 END HET TF7 30 HETNAM TF7 (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triaz HETNAM 2 TF7 ol-1-yl)-D-valine FORMUL TF7 C7 H14 N4 O4 S1 RESIDUE TFA 8 CONECT C1 3 C2 O OXT CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET TFA 8 HETNAM TFA trifluoroacetic acid FORMUL TFA C2 H1 F3 O2 RESIDUE TFB 16 CONECT OA 2 CA CD CONECT CA 4 OA C CB HA CONECT C 3 CA OB OXT CONECT OB 2 C HB CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 OA CG HD1 HD2 CONECT OXT 1 C CONECT HA 1 CA CONECT HB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD END HET TFB 16 HETNAM TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL TFB C5 H8 O3 RESIDUE TFC 35 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 2 C8 C9 CONECT C9 4 S1 C10 H91 H92 CONECT C10 3 C9 O1 C11 CONECT O1 1 C10 CONECT C11 4 C10 F1 F2 F3 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET TFC 35 HETNAM TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE FORMUL TFC C11 H19 F3 O1 S1 RESIDUE TFD 44 CONECT F1 1 C18 CONECT C18 4 F1 F2 F3 C14 CONECT F2 1 C18 CONECT F3 1 C18 CONECT C14 3 C18 N6 C15 CONECT N6 2 C14 C13 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C13 H3 CONECT C13 3 N6 C17 N5 CONECT N5 3 C13 C11 H4 CONECT C11 4 N5 C10 H5 H6 CONECT C10 4 C11 N4 H7 H8 CONECT N4 3 C10 C7 H9 CONECT C7 3 N4 C8 N3 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT N3 2 C7 C6 CONECT C6 3 N3 N2 C5 CONECT N2 2 C6 C9 CONECT C9 3 C8 N2 C12 CONECT C12 4 C9 H10 H11 H12 CONECT C5 3 C6 N1 C4 CONECT N1 2 C5 C1 CONECT C1 3 N1 C2 H13 CONECT C2 3 C1 C3 H14 CONECT C3 3 C2 C4 H15 CONECT C4 3 C5 C3 H16 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N5 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C4 END HET TFD 44 HETNAM TFD N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N' HETNAM 2 TFD -[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine FORMUL TFD C18 H16 Cl1 F3 N6 RESIDUE TFE 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' FD' FE' FF' CONECT FD' 1 CC' CONECT FE' 1 CC' CONECT FF' 1 CC' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET TFE 43 HETNAM TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL TFE C12 H16 F3 N2 O9 P1 RESIDUE TFF 50 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 1 PA CONECT F1B 1 C3B CONECT O1B 1 PB CONECT O1G 2 PG H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT F2A 1 C3A CONECT O2A 2 PA H17 CONECT F2B 1 C3B CONECT O2B 2 PB H14 CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB F1A F2A CONECT C3B 4 PB PG F1B F2B CONECT O3G 2 PG H15 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M xxCONECT H14 1 O2B xxCONECT H15 1 O3G xxCONECT H16 1 O1G xxCONECT H17 1 O2A END HET TFF 50 HETNAM TFF 5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)pho HETNAM 2 TFF sphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine FORMUL TFF C12 H17 F4 N2 O12 P3 RESIDUE TFG 45 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C19 CONECT C19 3 C13 C12 N2 CONECT C12 3 C19 N3 H12 CONECT N3 2 C12 C11 CONECT C11 3 N3 C10 N2 CONECT C10 4 C11 N1 H101 H102 CONECT N2 3 C19 C11 C9 CONECT C9 4 N2 C8 H9C1 H9C2 CONECT C8 4 C9 N1 H8C1 H8C2 CONECT N1 3 C10 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C7 S1 C3 CONECT S1 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S1 C2 C5 CONECT C5 4 C1 C6 O3 O2 CONECT C6 4 C5 F1 F2 F3 CONECT F1 1 C6 CONECT F2 1 C6 CONECT F3 1 C6 CONECT O3 2 C5 HA CONECT O2 2 C5 HB CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 O3 CONECT HB 1 O2 END HET TFG 45 HETNAM TFG 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2- HETNAM 2 TFG A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DI HETNAM 3 TFG OL FORMUL TFG C19 H16 F3 N3 O3 S1 RESIDUE TFH 2 CONECT N6A 1 N6B CONECT N6B 1 N6A END HET TFH 2 HETNAM TFH NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE FORMUL TFH N2 RESIDUE TFI 55 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 C13 N2 N3 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 S1 H191 H192 H193 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 S1 HN4 CONECT N5 3 C16 HN51 HN52 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 S1 CONECT O5 1 S1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT S1 4 C19 N4 O4 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET TFI 55 HETNAM TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-D HETNAM 2 TFI IHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2- HETNAM 3 TFI OXOPROPYL)ACETAMIDE FORMUL TFI C19 H22 F3 N5 O5 S1 RESIDUE TFK 56 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 N4 H201 H202 H203 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C13 CONECT N3 3 C10 S1 HN3 CONECT N4 3 C20 S1 HN4 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 S1 CONECT O5 1 S1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT S1 4 N3 N4 O4 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN4 1 N4 END HET TFK 56 HETNAM TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3, HETNAM 2 TFK 3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDI HETNAM 3 TFK NE ACETAMIDE FORMUL TFK C20 H23 F3 N4 O5 S1 RESIDUE TFL 37 CONECT C2 3 C3 C7 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 N1 S1 CONECT N1 3 C8 C9 C17 CONECT C9 3 N1 C10 C14 CONECT S1 2 C8 C10 CONECT C10 3 C9 S1 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O3 2 C12 HA CONECT N2 3 C2 C15 C16 CONECT C15 4 N2 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HA 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET TFL 37 HETNAM TFL 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZ HETNAM 2 TFL OTHIAZOL-3-IUM FORMUL TFL C16 H17 N2 O1 S1 1+ RESIDUE TFM 27 CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 C C1' CONECT N2 2 C C1 CONECT C1 3 N2 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 CM CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT CM 4 C4 F1 F2 F3 CONECT F1 1 CM CONECT F2 1 CM CONECT F3 1 CM CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET TFM 27 HETNAM TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA FORMUL TFM C10 H11 F3 N2 S1 RESIDUE TFN 68 CONECT C7 4 S8 C5 H7 H7A CONECT S8 4 C7 O35 O34 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT O35 1 S8 CONECT O34 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 C17 H10 CONECT C11 4 C10 O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C15 C16 C14 CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT C14 4 C13 H14 H14A H14B CONECT C17 3 C10 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N32 N33 CONECT N32 2 C31 HN32 CONECT N33 3 C31 HN33 HN3A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN32 1 N32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H27 1 C27 CONECT H26 1 C26 END HET TFN 68 HETNAM TFN N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimid HETNAM 2 TFN oylbenzyl)glycinamide FORMUL TFN C24 H33 N5 O5 S1 RESIDUE TFO 33 CONECT P 4 OP2 OP1 C9' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT C9' 4 P O9' H9'1 H9'2 CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6'1 H6'2 CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7' 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 xxCONECT HOP3 1 OP3 END HET TFO 33 HETSYN TFO TENOFOVIR HETNAM TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHO HETNAM 2 TFO NIC ACID FORMUL TFO C9 H14 N5 O4 P1 RESIDUE TFP 52 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C7 CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N1 CONECT N1 3 C5 C12 C13 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 C19 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 N3 H171 H172 CONECT N3 3 C17 C18 C20 CONECT C18 4 N3 C19 H181 H182 CONECT C19 4 N2 C18 H191 H192 CONECT C20 4 N3 H201 H202 H203 CONECT C21 4 C1 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET TFP 52 HETNAM TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETH HETNAM 2 TFP YL-10H-PHENOTHIAZINE FORMUL TFP C21 H24 F3 N3 S1 RESIDUE TFQ 29 CONECT F16 1 C14 CONECT C14 4 F16 F17 F15 C13 CONECT F17 1 C14 CONECT F15 1 C14 CONECT C13 4 C14 C1 H131 H132 CONECT C1 3 C13 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 HO11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO11 1 O11 END HET TFQ 29 HETNAM TFQ 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE FORMUL TFQ C11 H12 F3 N1 O2 RESIDUE TFR 39 CONECT N 3 C1 CA HN CONECT O 1 CZ1 CONECT C1 3 N O1 CA1 CONECT O1 1 C1 CONECT CA 4 N CB CC HA CONECT CB 4 CA HB HBA HBB CONECT CC 4 CA CD OB1 HC CONECT CD 4 CC FE FF FG CONECT FE 1 CD CONECT FF 1 CD CONECT FG 1 CD CONECT CA1 4 C1 CB1 HA1 HA1A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT OB1 2 CC HOB1 CONECT CD1 4 CE1 CG1 HD1 HD1A CONECT CE1 4 CD1 CZ1 NZ1 HE1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT OH1 2 CZ1 HOH1 CONECT CZ1 3 O CE1 OH1 CONECT NZ1 3 CE1 HNZ1 HNZA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HC 1 CC CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HOB1 1 OB1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HE1 1 CE1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HOH1 1 OH1 CONECT HNZ1 1 NZ1 CONECT HNZA 1 NZ1 END HET TFR 39 HETNAM TFR (2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydrox HETNAM 2 TFR ybutan-2-yl]amino}heptanoic acid FORMUL TFR C11 H19 F3 N2 O4 RESIDUE TFS 9 CONECT FAC 1 CAD CONECT CAD 4 FAC FAG FAA SAE CONECT FAG 1 CAD CONECT FAA 1 CAD CONECT SAE 4 CAD OAH OAF OAB CONECT OAH 2 SAE HOAH CONECT OAF 1 SAE CONECT OAB 1 SAE CONECT HOAH 1 OAH END HET TFS 9 HETNAM TFS trifluoromethanesulfonic acid FORMUL TFS C1 H1 F3 O3 S1 RESIDUE TFT 33 CONECT P 4 OP1 OP2 O3T OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O3T 2 P C3T CONECT N1 3 C6 C2 C1T CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2T 4 C1T C3T O2T H2TC CONECT C4T 4 O4T C3T H4T1 H4T2 CONECT O4T 2 C4T C1T CONECT C1T 4 N1 C2T O4T H1TC CONECT C3T 4 O3T C2T C4T H3TC CONECT O2T 2 C2T H2T CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2TC 1 C2T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H1TC 1 C1T CONECT H3TC 1 C3T CONECT H2T 1 O2T xxCONECT HOP3 1 OP3 END HET TFT 33 HETNAM TFT (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE FORMUL TFT C9 H13 N2 O8 P1 RESIDUE TFV 44 CONECT F3 1 C18 CONECT C18 4 F3 F1 F2 C15 CONECT F1 1 C18 CONECT F2 1 C18 CONECT C15 3 C18 C14 C16 CONECT C14 3 C15 N6 H1 CONECT N6 2 C14 C13 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C13 H3 CONECT C13 3 N6 C17 N5 CONECT N5 3 C13 C11 H4 CONECT C11 4 N5 C10 H5 H6 CONECT C10 4 C11 N4 H7 H8 CONECT N4 3 C10 C7 H9 CONECT C7 3 N4 N3 C8 CONECT N3 2 C7 C6 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT C9 3 C8 C12 N2 CONECT C12 4 C9 H10 H11 H12 CONECT N2 2 C9 C6 CONECT C6 3 N3 N2 C5 CONECT C5 3 C6 N1 C4 CONECT N1 2 C5 C1 CONECT C4 3 C5 C3 H13 CONECT C3 3 C4 C2 H14 CONECT C2 3 C3 C1 H15 CONECT C1 3 N1 C2 H16 CONECT H1 1 C14 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N5 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C1 END HET TFV 44 HETNAM TFV N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N' HETNAM 2 TFV -[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine FORMUL TFV C18 H16 Cl1 F3 N6 RESIDUE TFX 39 CONECT N1 3 C8 C9 C17 CONECT S1 2 C8 C10 CONECT C2 3 N2 C3 C7 CONECT N2 3 C2 C15 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 S1 C5 CONECT C9 3 N1 C10 C14 CONECT C10 3 S1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 N2 H15 H15A H15B CONECT C16 4 N2 H16 H16A H16B CONECT C17 4 N1 H17 H17A H17B CONECT C18 4 C12 H18 H18A H18B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET TFX 39 HETSYN TFX Thioflavin T HETNAM TFX 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiaz HETNAM 2 TFX ol-3-ium FORMUL TFX C17 H19 N2 S1 1+ RESIDUE TFZ 29 CONECT N 3 C8 C9 HN CONECT O 1 C8 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET TFZ 29 HETNAM TFZ N-phenyl-2-(trifluoromethyl)benzamide FORMUL TFZ C14 H10 F3 N1 O1 RESIDUE TG0 58 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 C32 CONECT C03 3 C02 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C03 C06 C30 CONECT C06 3 C05 N07 O29 CONECT N07 3 C06 C08 C28 CONECT C08 4 N07 C09 C25 H08 CONECT C09 3 C08 N10 O24 CONECT N10 3 C09 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 C17 S21 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H181 H182 H183 CONECT N19 2 C17 C20 CONECT C20 3 N19 S21 H20 CONECT S21 2 C16 C20 CONECT C22 3 C15 C23 H22 CONECT C23 3 C12 C22 H23 CONECT O24 1 C09 CONECT C25 4 C08 C26 H251 H252 CONECT C26 4 C25 O27 C28 H26 CONECT O27 2 C26 H27 CONECT C28 4 N07 C26 H281 H282 CONECT O29 1 C06 CONECT C30 3 C05 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C02 C31 H32 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H32 1 C32 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H30 1 C30 CONECT H08 1 C08 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 O27 CONECT H31 1 C31 END HET TG0 58 HETNAM TG0 (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-m HETNAM 2 TG0 ethylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide FORMUL TG0 C24 H26 N4 O3 S1 RESIDUE TG1 96 CONECT C34 4 C11 H341 H342 H343 CONECT C11 4 C34 C7 C12 O11 CONECT C7 4 C11 C8 C6 O6 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C1 C31 O9 CONECT C1 4 C10 C2 C5 HC1 CONECT C2 4 C1 O1 C3 HC2 CONECT O1 2 C2 C13 CONECT C13 3 O1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 H261 H262 H263 CONECT C5 3 C1 C4 C6 CONECT C6 4 C7 C5 O5 HC6 CONECT O5 2 C6 C12 CONECT C12 3 C11 O5 O12 CONECT O12 1 C12 CONECT C31 4 C10 H311 H312 H313 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 H331 H332 H333 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O6 2 C7 HO6 CONECT O11 2 C11 HO11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HC3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HC6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO6 1 O6 CONECT HO11 1 O11 END HET TG1 96 HETSYN TG1 THAPSIGARGIN HETNAM TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABET HETNAM 2 TG1 A, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4, HETNAM 3 TG1 5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL- HETNAM 4 TG1 8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-(1-OXOBUTOXY) HETNAM 5 TG1 -AZULENO[4,5-B]FURAN-7-YL ESTER FORMUL TG1 C34 H50 O12 RESIDUE TG6 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O63 2 P6 H9 CONECT P6 4 O63 O61 O62 O6 CONECT O61 2 P6 H10 CONECT O62 1 P6 CONECT O6 2 C6 P6 CONECT O5 2 C5 H11 CONECT O4 2 C4 H12 CONECT O3 2 C3 H13 CONECT O2 1 C2 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O63 xxCONECT H10 1 O61 CONECT H11 1 O5 CONECT H12 1 O4 CONECT H13 1 O3 END HET TG6 29 HETNAM TG6 6-O-phosphono-D-tagatose FORMUL TG6 C6 H13 O9 P1 RESIDUE TGA 31 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C13 CONECT C13 4 O1 C14 H131 H132 CONECT C14 4 C13 S15 H141 H142 CONECT S15 2 C14 H CONECT H 1 S15 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET TGA 31 HETNAM TGA METHANETHIOSULFONYL-GALACTOSIDE FORMUL TGA C8 H16 O6 S1 RESIDUE TGC 96 CONECT P31 4 O33 O34 O23 O32 CONECT O33 1 P31 CONECT O34 2 P31 HO34 CONECT O23 2 P31 C19 CONECT C19 4 O23 C18 H191 H192 CONECT C18 4 C19 O22 C17 H18 CONECT O22 2 C18 C15 CONECT C15 4 O22 N9 C16 H15 CONECT N9 3 C15 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C16 4 C15 O20 C17 H16 CONECT O20 2 C16 HO20 CONECT C17 4 C18 C16 O21 H17 CONECT O21 2 C17 P39 CONECT P39 4 O21 O40 O41 O42 CONECT O40 2 P39 HO40 CONECT O41 1 P39 CONECT O42 2 P39 HO42 CONECT O32 2 P31 P35 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 HO37 CONECT O38 2 P35 C46 CONECT C46 4 O38 C45 H461 H462 CONECT C45 4 C46 C53 C57 C44 CONECT C53 4 C45 H531 H532 H533 CONECT C57 4 C45 H571 H572 H573 CONECT C44 4 C45 O52 C43 H44 CONECT O52 2 C44 HO52 CONECT C43 3 C44 O51 N68 CONECT O51 1 C43 CONECT N68 3 C43 C62 HN68 CONECT C62 4 N68 C61 H621 H622 CONECT C61 4 C62 C69 H611 H612 CONECT C69 3 C61 O72 N71 CONECT O72 1 C69 CONECT N71 3 C69 C74 HN71 CONECT C74 4 N71 C73 H741 H742 CONECT C73 4 C74 S81 H731 H732 CONECT S81 2 C73 C1' CONECT C1' 3 S81 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' S3' H2'1 H2'2 CONECT S3' 2 C2' C3' CONECT C3' 4 S3' C4' H3'1 H3'2 CONECT C4' 3 C3' O2' O3' CONECT O2' 1 C4' CONECT O3' 2 C4' HO3' xxCONECT HO34 1 O34 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT H17 1 C17 xxCONECT HO40 1 O40 xxCONECT HO42 1 O42 xxCONECT HO37 1 O37 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H44 1 C44 CONECT HO52 1 O52 CONECT HN68 1 N68 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN71 1 N71 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' END HET TGC 96 HETSYN TGC (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4 HETSYN 2 TGC -hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-tr HETSYN 3 TGC ihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,2 HETSYN 4 TGC 1-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid HETSYN 5 TGC 3,5-dioxide HETNAM TGC 3-thiaglutaryl-CoA FORMUL TGC C25 H40 N7 O19 P3 S2 RESIDUE TGE 66 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C4 C24 CONECT O1 2 C2 C3 CONECT C2 4 C1 O1 H2 H2A CONECT N2 3 C6 C7 C18 CONECT O2 2 C11 C17 CONECT C3 4 O1 C4 H3 H3A CONECT N3 2 C5 C8 CONECT O3 1 C7 CONECT C4 4 N1 C3 H4 H4A CONECT N4 2 C10 C11 CONECT O4 2 C19 C20 CONECT C5 3 N3 C6 C14 CONECT N5 2 C14 C15 CONECT C6 3 N2 C5 C16 CONECT N6 3 C8 C23 HN6 CONECT C7 3 N2 O3 C8 CONECT C8 3 N3 N6 C7 CONECT C9 3 C10 C13 C15 CONECT C10 3 N4 C9 H10 CONECT C11 3 O2 N4 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 H13 CONECT C14 3 C5 N5 H14 CONECT C15 3 N5 C9 C16 CONECT C16 3 C6 C15 H16 CONECT C17 4 O2 H17 H17A H17B CONECT C18 4 N2 C19 H18 H18A CONECT C19 4 O4 C18 H19 H19A CONECT C20 4 O4 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N6 C24 H23 H23A CONECT C24 4 N1 C23 H24 H24A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN6 1 N6 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET TGE 66 HETNAM TGE 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]a HETNAM 2 TGE mino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one FORMUL TGE C24 H32 N6 O4 RESIDUE TGF 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C5A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 H10 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O NG1 CONECT O 1 C CONECT NG1 3 C CA1 HG1 CONECT CA1 4 NG1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 H21 CONECT C5A 3 N5 O5B H5A CONECT O5B 1 C5A CONECT OEB 1 CD1 CONECT CD1 3 CG1 OEB NG2 CONECT NG2 3 CD1 CA2 HG2 CONECT CA2 4 NG2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD2 HG21 HG22 CONECT O12 1 CT2 CONECT O22 2 CT2 H22 CONECT CT2 3 CA2 O12 O22 CONECT OEC 1 CD2 CONECT CD2 3 CG2 OEC NG3 CONECT NG3 3 CD2 CA3 HG3 CONECT CA3 4 NG3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD3 HG31 HG32 CONECT CD3 3 CG3 OED OEN CONECT OED 1 CD3 CONECT OEN 2 CD3 H23E CONECT O13 1 CT3 CONECT O23 2 CT3 H23 CONECT CT3 3 CA3 O13 O23 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HG1 1 NG1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H21 1 O21 CONECT H5A 1 C5A CONECT HG2 1 NG2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H22 1 O22 CONECT HG3 1 NG3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT H23E 1 OEN CONECT H23 1 O23 END HET TGF 89 HETSYN TGF TRIGLU-5-FORMYL-TETRAHYDROFOLATE HETNAM TGF 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYD HETNAM 2 TGF RO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY- HETNAM 3 TGF BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID FORMUL TGF C30 H37 N9 O13 RESIDUE TGG 49 CONECT OC1 1 CO1 CONECT CO1 3 OC1 OT1 CA1 CONECT OT1 2 CO1 HT1 CONECT CA1 4 CO1 NN1 CB1 HA1 CONECT NN1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 NN2 CONECT OE1 1 CD1 CONECT NN2 3 CD1 CA2 HN2 CONECT CA2 4 NN2 CO2 CB2 HA2 CONECT CO2 3 CA2 OC2 NN3 CONECT OC2 1 CO2 CONECT NN3 3 CO2 CA3 HN3 CONECT CA3 4 NN3 CO3 HA31 HA32 CONECT CO3 3 CA3 OC3 OT3 CONECT OC3 1 CO3 CONECT OT3 2 CO3 HT3 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 CE2 CF2 HD2 CONECT CE2 3 CD2 OE2 OF2 CONECT OE2 1 CE2 CONECT OF2 2 CE2 HF2 CONECT CF2 4 CD2 CH2 HF21 HF22 CONECT CH2 3 CF2 OI2 OJ2 CONECT OI2 1 CH2 CONECT OJ2 2 CH2 HJ2 CONECT HT1 1 OT1 CONECT HA1 1 CA1 CONECT HN11 1 NN1 CONECT HN12 1 NN1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 NN2 CONECT HA2 1 CA2 CONECT HN3 1 NN3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HT3 1 OT3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HF2 1 OF2 CONECT HF21 1 CF2 CONECT HF22 1 CF2 CONECT HJ2 1 OJ2 END HET TGG 49 HETNAM TGG GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE FORMUL TGG C14 H21 N3 O10 S1 RESIDUE TGL 173 CONECT CA1 3 CA2 OA1 OG1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 CA8 C20 HA91 HA92 CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 CB4 HB31 HB32 CONECT CB4 4 CB3 CB5 HB41 HB42 CONECT CB5 4 CB4 CB6 HB51 HB52 CONECT CB6 4 CB5 CB7 HB61 HB62 CONECT CB7 4 CB6 CB8 HB71 HB72 CONECT CB8 4 CB7 CB9 HB81 HB82 CONECT CB9 4 CB8 C10 HB91 HB92 CONECT C10 4 CB9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C29 H141 H142 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OG3 HG31 HG32 CONECT OG3 2 CG3 CC1 CONECT CC1 3 OG3 CC2 OC1 CONECT CC2 4 CC1 CC3 HC21 HC22 CONECT CC3 4 CC2 CC4 HC31 HC32 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 CC5 CC7 HC61 HC62 CONECT CC7 4 CC6 CC8 HC71 HC72 CONECT CC8 4 CC7 CC9 HC81 HC82 CONECT CC9 4 CC8 C15 HC91 HC92 CONECT C15 4 CC9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C33 H191 H192 CONECT OC1 1 CC1 CONECT C20 4 CA9 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C14 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C19 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB91 1 CB9 CONECT HB92 1 CB9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT HC71 1 CC7 CONECT HC72 1 CC7 CONECT HC81 1 CC8 CONECT HC82 1 CC8 CONECT HC91 1 CC9 CONECT HC92 1 CC9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET TGL 173 HETSYN TGL TRIACYLGLYCEROL HETNAM TGL TRISTEAROYLGLYCEROL FORMUL TGL C57 H110 O6 RESIDUE TGN 45 CONECT C8 4 C10 C29 C6 H8 CONECT C10 4 C8 N12 C18 H10 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H141 H142 H143 CONECT C18 4 C10 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 N12 C21 C26 H24 CONECT C26 4 C24 C29 H261 H262 CONECT C29 4 C8 C26 O1 H29 CONECT O1 2 C29 P2 CONECT P2 4 O1 O17 O3 C4 CONECT O17 1 P2 CONECT O3 2 P2 HO3 CONECT C4 3 P2 C5 C13 CONECT C5 3 C4 C7 H5 CONECT C13 3 C4 C11 H13 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C13 C9 H11 CONECT C6 3 C8 O7 O5 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 H11A H12 H13A CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 xxCONECT HO3 1 O3 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET TGN 45 HETNAM TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCL HETNAM 2 TGN O[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER FORMUL TGN C16 H22 N1 O5 P1 RESIDUE TGP 37 CONECT S5' 2 C5' P CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 S5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT P 4 S5' OP3 OP1 OP2 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 END HET TGP 37 HETNAM TGP 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID FORMUL TGP C10 H14 N5 O6 P1 S1 RESIDUE TGT 43 CONECT C1 4 C2 C7 O6 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O10 H3 CONECT C4 4 C3 C5 O1 H4 CONECT C5 4 C4 C8 O2 S1 CONECT C6 4 C7 S1 H61 H62 CONECT C7 4 C1 C6 C9 O1 CONECT C8 3 C5 O3 N1 CONECT C9 3 C7 O4 O5 CONECT C10 3 C11 O10 O11 CONECT C11 4 C10 H111 H112 H113 CONECT O1 2 C4 C7 CONECT O2 2 C5 HO2 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C9 HO5 CONECT O6 2 C1 P1 CONECT O7 2 P1 HO7 CONECT O8 1 P1 CONECT O9 2 P1 HO9 CONECT O10 2 C3 C10 CONECT O11 1 C10 CONECT N1 3 C8 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT P1 4 O6 O7 O8 O9 CONECT S1 2 C5 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO2 1 O2 CONECT HO5 1 O5 xxCONECT HO7 1 O7 xxCONECT HO9 1 O9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TGT 43 HETSYN TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYD HETSYN 2 TGT ROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE- HETSYN 3 TGT 1-CARBOXYLIC ACID HETNAM TGT TAGETITOXIN FORMUL TGT C11 H17 N2 O11 P1 S1 RESIDUE TGU 63 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 3 C5A O6A OAC CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HA CONECT O3A 2 C3A HB CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 1 C6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 3 C5B O6B OAN CONECT O2B 2 C2B HC CONECT O3B 2 C3B HD CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 3 C5C O6C OAZ CONECT O2C 2 C2C HE CONECT O3C 2 C3C HF CONECT O4C 2 C4C HG CONECT O5C 2 C1C C5C CONECT O6C 2 C6C H6C CONECT OAC 2 C6A HAC CONECT OAN 1 C6B CONECT OAZ 1 C6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H1X 1 O1X CONECT H3A 1 C3A CONECT HA 1 O2A CONECT H4A 1 C4A CONECT HB 1 O3A CONECT H5A 1 C5A CONECT HAC 1 OAC CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HC 1 O2B CONECT H4B 1 C4B CONECT HD 1 O3B CONECT H5B 1 C5B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HE 1 O2C CONECT H4C 1 C4C CONECT HF 1 O3C CONECT H5C 1 C5C CONECT HG 1 O4C CONECT H6C 1 O6C END HET TGU 63 HETNAM TGU TRIGALACTURONIC ACID FORMUL TGU C18 H26 O19 RESIDUE TH0 15 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 O1 C3 CONECT O1 2 C2 HO1 CONECT S1 2 C3 HS1 CONECT C3 3 C2 S1 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O3 2 C6 HO3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HS1 1 S1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 END HET TH0 15 HETNAM TH0 4-MERCAPTOBENZENE-1,3-DIOL FORMUL TH0 C6 H6 O2 S1 RESIDUE TH1 38 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 C1 N1 S1 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S1 CONECT S1 2 C7 C13 CONECT C14 4 C10 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET TH1 38 HETSYN TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE HETNAM TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE FORMUL TH1 C14 H17 N1 O5 S1 RESIDUE TH2 60 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 H181 H182 H183 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT C19 4 C10 H191 H192 H193 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 O24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TH2 60 HETSYN TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA) HETSYN 2 TH2 -3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID HETNAM TH2 TESTOSTERONE HEMISUCCINATE FORMUL TH2 C23 H32 O5 RESIDUE TH3 129 CONECT C1 4 C2 C7P H1C1 H1C2 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 H4C1 H4C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H12A H12B CONECT C13 4 C12 C14 H13A H13B CONECT C14 4 C13 C15 H14A H14B CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H22A H22B H22C CONECT C7P 4 C1 N8P H71 H72 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H10 CONECT OAP 2 CAP HO1 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O9A O8A CONECT O7A 1 P3B CONECT O9A 2 P3B HOA9 CONECT O8A 2 P3B HOA8 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C2B 4 C3B C1B O2B H2B CONECT O2B 2 C2B HO2A CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 N3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H71 1 C7P CONECT H72 1 C7P CONECT HN8 1 N8P CONECT H10 1 CAP CONECT HO1 1 OAP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP xxCONECT HOA5 1 O5A xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B xxCONECT HOA9 1 O9A xxCONECT HOA8 1 O8A CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H22C 1 C22 END HET TH3 129 HETNAM TH3 TRANS DELTA2 PALMITENOYL-COENZYMEA FORMUL TH3 C37 H64 N7 O17 P3 S1 RESIDUE TH4 25 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL7 N2 CONECT CL7 1 C1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C5 C3 C8 CONECT C8 4 C4 N9 H8 H8A CONECT N9 3 C8 C13 C10 CONECT C13 4 N9 C12 H13 H13A CONECT C12 4 C13 S11 H12 H12A CONECT S11 2 C12 C10 CONECT C10 3 N9 S11 N14 CONECT N14 2 C10 C15 CONECT C15 2 N14 N16 CONECT N16 1 C15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 END HET TH4 25 HETNAM TH4 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin- HETNAM 2 TH4 2-ylidene}cyanamide FORMUL TH4 C10 H9 Cl1 N4 S1 RESIDUE TH5 22 CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAH 3 CAA OAD OG1 CONECT OAD 1 CAH CONECT OG1 2 CAH CB CONECT CB 4 OG1 CG2 CA HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C H CONECT N 3 CA HN1 HN2 CONECT OXT 1 C CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 O END HET TH5 22 HETNAM TH5 O-acetyl-L-threonine FORMUL TH5 C6 H11 N1 O4 RESIDUE TH6 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB1 CG HB CONECT OB1 2 CB HB1 CONECT CG 4 CB OG1 HG1C HG2C CONECT OG1 2 CG HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HB1 1 OB1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET TH6 18 HETNAM TH6 4-HYDROXY-L-THREONINE FORMUL TH6 C4 H9 N1 O4 RESIDUE TH7 16 CONECT C1 3 C2 C6 H1 CONECT O1 2 C2 H51 CONECT S1 2 C3 O4 CONECT C2 3 C1 O1 C3 CONECT C3 3 S1 C2 C4 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 S1 H6 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O3 C5 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H51 1 O1 CONECT H6 1 O4 END HET TH7 16 HETSYN TH7 4-HYDROXYSULFANYLBENZENE-1,3-DIOL HETNAM TH7 2,4-dihydroxybenzenesulfenic acid FORMUL TH7 C6 H6 O3 S1 RESIDUE TH8 36 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41C H42C CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S12 CONECT O9A 1 S12 CONECT O9B 1 S12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 S12 H121 H122 H123 CONECT S12 4 C9 O9A O9B C12 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H4 1 O4 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET TH8 36 HETNAM TH8 THIAMPHENICOL FORMUL TH8 C12 H15 Cl2 N1 O5 S1 RESIDUE TH9 52 CONECT CAA 4 CAK H1 H2 H3 CONECT OAB 1 CAU CONECT OAC 1 CAV CONECT OAD 2 CAU H4 CONECT OAE 2 CAW H5 CONECT CAF 3 CAV CAW H6 CONECT CAG 3 CAH CAI H7 CONECT CAH 3 CAG CAX H8 CONECT CAI 3 CAG CAY H9 CONECT CAJ 3 CAX CAY H10 CONECT CAK 4 CAA CAL H11 H12 CONECT CAL 4 CAK CAM H13 H14 CONECT CAM 4 CAL CAN H15 H16 CONECT CAN 4 CAM CAQ H17 H18 CONECT CAO 4 CAP CAR H19 H20 CONECT CAP 4 CAO NAS H21 H22 CONECT CAQ 4 CAN OAT H23 H24 CONECT CAR 4 CAO CAX H25 H26 CONECT NAS 3 CAP CAV H27 CONECT OAT 2 CAQ CAY CONECT CAU 3 OAB OAD CAW CONECT CAV 3 OAC CAF NAS CONECT CAW 3 OAE CAF CAU CONECT CAX 3 CAH CAJ CAR CONECT CAY 3 CAI CAJ OAT CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 OAD CONECT H5 1 OAE CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 CAQ CONECT H24 1 CAQ CONECT H25 1 CAR CONECT H26 1 CAR CONECT H27 1 NAS END HET TH9 52 HETSYN TH9 BPH-1063 HETNAM TH9 (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy- HETNAM 2 TH9 4-oxobut-2-enoic acid FORMUL TH9 C19 H27 N1 O5 RESIDUE THA 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 3 C4 C9 N15 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N15 3 C10 HN51 HN52 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN51 1 N15 CONECT HN52 1 N15 END HET THA 29 HETNAM THA TACRINE FORMUL THA C13 H14 N2 RESIDUE THB 32 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C7 H8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C7 N5 C9 H6 CONECT N5 3 C4A C6 H5 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET THB 32 HETSYN THB 5,6,7,8-TETRAHYDROBIOPTERIN HETNAM THB TETRAHYDROBIOPTERIN FORMUL THB C9 H15 N5 O3 RESIDUE THC 22 CONECT N 3 CN CA H CONECT CN 3 N ON CM CONECT ON 1 CN CONECT CM 4 CN HM1 HM2 HM3 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THC 22 HETNAM THC N-METHYLCARBONYLTHREONINE FORMUL THC C6 H11 N1 O4 RESIDUE THD 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 C8 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 H10 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 xxCONECT HO1A 1 O1A xxCONECT HO2B 1 O2B xxCONECT HO3B 1 O3B CONECT H9 1 O9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 O10 END HET THD 52 HETSYN THD ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE HETNAM THD 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DI HETNAM 2 THD HYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRI HETNAM 3 THD HYDROGEN DIPHOSPHATE FORMUL THD C14 H22 N4 O9 P2 S1 RESIDUE THE 16 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 O4 O5 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 1 C4 CONECT O5 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET THE 16 HETNAM THE THREONATE ION FORMUL THE C4 H7 O5 1- RESIDUE THF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 O3 HCP1 HCP2 CONECT O3 2 CP1 HO3 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT HCP2 1 CP1 CONECT HO3 1 O3 END HET THF 57 HETNAM THF 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID FORMUL THF C20 H23 N7 O7 RESIDUE THG 55 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A N8 CONECT C4A 3 C8A C4 N5 CONECT C4 3 N3 C4A O4 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 HC71 HC72 CONECT C6 4 C7 N5 C9 HC6 CONECT N5 3 C4A C6 HN5 CONECT C9 4 C6 N10 HC91 HC92 CONECT N10 3 C9 C4' H10 CONECT C4' 3 N10 C3' C5' CONECT C3' 3 C4' C2' HC3 CONECT C2' 3 C3' C1' HC2 CONECT C1' 3 C2' C6' C11 CONECT C6' 3 C1' C5' HC61 CONECT C5' 3 C4' C6' HC5 CONECT C11 3 C1' N O11 CONECT N 3 C11 CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA OX2 OX1 CONECT OX2 2 C HX2 CONECT OX1 1 C CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O11 1 C11 CONECT O4 1 C4 CONECT N2 3 C2 HN21 HN22 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC6 1 C6 CONECT HN5 1 N5 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H10 1 N10 CONECT HC3 1 C3' CONECT HC2 1 C2' CONECT HC61 1 C6' CONECT HC5 1 C5' CONECT HN 1 N CONECT HCA 1 CA CONECT HX2 1 OX2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HE2 1 OE2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET THG 55 HETNAM THG (6S)-5,6,7,8-TETRAHYDROFOLATE FORMUL THG C19 H23 N7 O6 RESIDUE THH 58 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB CT N HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT N 3 CA C HN CONECT C 3 N O C12 CONECT O 1 C CONECT C12 3 C C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N10 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N10 3 C15 C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 4 C9 C7 N5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C4A 3 C8A N5 C4 CONECT N5 3 C6 C4A C11 CONECT C11 4 N5 H111 H112 H113 CONECT C4 3 C4A O4 N3 CONECT O4 2 C4 HO4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NA2 CONECT NA2 3 C2 HA21 HA22 CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO2 1 O2 CONECT HN 1 N CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO4 1 O4 CONECT HA21 1 NA2 CONECT HA22 1 NA2 END HET THH 58 HETSYN THH 5-METHYLTETRAHYDROFOLATE HETNAM THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHY HETNAM 2 THH DROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID FORMUL THH C20 H25 N7 O6 RESIDUE THI 32 CONECT S1 2 C2 C12 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C12 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 S1 N4 C11 C1' CONECT C1' 3 C12 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET THI 32 HETNAM THI THIAZOLO-3-PHENYLISOINDOL-1-ONE FORMUL THI C16 H13 N1 O1 S1 RESIDUE THJ 5 CONECT S1 4 O1 O2 O3 S2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT S2 1 S1 END HET THJ 5 HETNAM THJ THIOSULFATE FORMUL THJ O3 S2 2- RESIDUE THK 56 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O19 C5 C20 CONECT O19 2 C4 HO9 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 S51 S58 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 F18 C16 CONECT F18 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C20 3 C4 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL6 C24 CONECT CL6 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT S51 2 C10 C52 CONECT C52 4 S51 C55 H521 H522 CONECT C55 4 C52 S58 H551 H552 CONECT S58 2 C10 C55 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO9 1 O19 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 END HET THK 56 HETNAM THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITH HETNAM 2 THK IOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL FORMUL THK C23 H27 Cl1 F1 N1 O1 S2 RESIDUE THL 55 CONECT N 3 CA C HN CONECT CA 4 N CB CT HA CONECT C 3 N O C11 CONECT O 1 C CONECT C4 3 O4 C4A N3 CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C4A N8 N1 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 H10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C4 C2 CONECT N1 3 C8A C2 HN1 CONECT C2 3 NA2 N3 N1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN 1 N CONECT HA 1 CA CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HN1 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HO2 1 O2 END HET THL 55 HETSYN THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-TETRAHY HETSYN 2 THL DROFOLIC ACID HETNAM THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDI HETNAM 2 THL N-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID FORMUL THL C19 H23 N7 O6 RESIDUE THM 31 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET THM 31 HETSYN THM DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE HETNAM THM THYMIDINE FORMUL THM C10 H14 N2 O5 RESIDUE THN 37 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 4 C3 C4' N5 H4 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 3 S1 N5 C7 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9A O9B CONECT O9A 1 C8 CONECT O9B 2 C8 HO9 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4 1 C4 CONECT HO4 1 O4A CONECT H7 1 C7 CONECT HO9 1 O9B CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET THN 37 HETSYN THN HYDROLYZED CEPHALOTHIN HETNAM THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH HETNAM 2 THN YLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL THN C14 H14 N2 O5 S2 RESIDUE THO 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O END HET THO 18 HETNAM THO REDUCED THREONINE FORMUL THO C4 H11 N1 O2 RESIDUE THP 41 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT P1 4 O1P O2P O3P O3' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET THP 41 HETNAM THP THYMIDINE-3',5'-DIPHOSPHATE FORMUL THP C10 H16 N2 O11 P2 RESIDUE THQ 23 CONECT N1 2 C1 C3 CONECT C1 3 N1 S1 H11 CONECT S1 2 C1 C2 CONECT C2 3 S1 C3 C4 CONECT C3 3 N1 C2 CM3 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 O7 HC51 HC52 CONECT O7 2 C5 P CONECT P 4 O7 O8 O9 O10 CONECT O8 1 P CONECT O9 2 P H91 CONECT O10 2 P H101 CONECT H11 1 C1 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 xxCONECT H91 1 O9 xxCONECT H101 1 O10 END HET THQ 23 HETNAM THQ PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] HETNAM 2 THQ ESTER FORMUL THQ C6 H10 N1 O4 P1 S1 RESIDUE THR 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THR 17 HETNAM THR THREONINE FORMUL THR C4 H9 N1 O3 RESIDUE THS 36 CONECT P 4 O1P S2P S3P O5' CONECT O1P 1 P CONECT S2P 2 P HSP2 CONECT S3P 2 P HSP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HSP2 1 S2P CONECT HSP3 1 S3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET THS 36 HETNAM THS THYMIDINE-5'-(DITHIO)PHOSPHATE FORMUL THS C10 H15 N2 O6 P1 S2 RESIDUE THT 63 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 S6 HC51 HC52 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HN31 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET THT 63 HETSYN THT C16-FATTY-ACYL-SUBSTRATE-MIMIC HETNAM THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER FORMUL THT C20 H39 N1 O2 S1 RESIDUE THU 30 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET THU 30 HETNAM THU TETRAHYDRODEOXYURIDINE FORMUL THU C9 H14 N2 O5 RESIDUE THV 57 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 C10 C11 HA CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B xxCONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THV 57 HETNAM THV C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE FORMUL THV C16 H26 N4 O8 P2 S1 RESIDUE THW 58 CONECT C10 3 C12 C9 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 C9 H11 CONECT C9 3 C10 C11 C8 CONECT C8 3 C9 O9 C2 CONECT O9 2 C8 H9 CONECT C2 3 C8 S1 N3 CONECT S1 2 C2 C5 CONECT C5 3 S1 C5A C4 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B PA CONECT PA 4 O5G O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N3 3 C2 C4 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H9 1 O9 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THW 58 HETNAM THW C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE FORMUL THW C19 H24 N4 O8 P2 S1 RESIDUE THX 126 CONECT C1' 4 C2' N1 O4' H1' CONECT C10 4 C11 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT C13 3 C14 N4 O6 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C20 3 C19 C21 N6 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT C24 3 C25 N6 O7 CONECT C25 3 C24 C26 N7 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 N7 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' C4' O3' H3' CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 N8 CONECT C32 3 C27 C31 C33 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N8 H341 H342 CONECT C35 3 C36 N8 O8 CONECT C36 3 C35 C37 N9 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 N9 CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N10 CONECT C43 3 C38 C42 C44 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N10 H451 H452 CONECT C46 3 N10 N15 O9 CONECT C5 3 C4 C5M C6 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT C7 4 C8 O3P H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 H91 H92 CONECT N1 3 C1' C2 C6 CONECT N10 3 C42 C45 C46 CONECT N15 3 C46 H151 H152 CONECT N3 3 C2 C4 H3 CONECT N4 3 C12 C13 HN4 CONECT N5 3 C14 C17 HN5 CONECT N6 3 C20 C23 C24 CONECT N7 3 C25 C28 HN7 CONECT N8 3 C31 C34 C35 CONECT N9 3 C36 C39 HN9 CONECT O1P 1 P CONECT O2 1 C2 CONECT O2P 2 P HOP2 CONECT O3' 2 C3' HO'3 CONECT O3P 2 C7 P CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C13 CONECT O7 1 C24 CONECT O8 1 C35 CONECT O9 1 C46 CONECT P 4 O1P O2P O3P O5' CONECT H1' 1 C1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HN9 1 N9 xxCONECT HOP2 1 O2P CONECT HO'3 1 O3' END HET THX 126 HETSYN THX CDPI3 HETNAM THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDR HETNAM 2 THX O-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO- HETNAM 3 THX 3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-TETRAHYDRO-3, HETNAM 4 THX 6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5- HETNAM 5 THX METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHY HETNAM 6 THX DRO-FURAN-2-YLMETHYL ESTER FORMUL THX C50 H53 N10 O12 P1 RESIDUE THY 60 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 1 PA CONECT O2A 2 PA H3A CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 C11 C10 HA CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 C12 H101 H102 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 xxCONECT H2B 1 O2B xxCONECT H3B 1 O3B xxCONECT H3A 1 O2A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THY 60 HETNAM THY C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE FORMUL THY C17 H28 N4 O8 P2 S1 RESIDUE THZ 37 CONECT C 3 O CA C17 CONECT N 3 CA H H2 CONECT O 1 C CONECT S1 2 C17 C71 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT N11 2 C17 C21 CONECT C17 3 C S1 N11 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 S1 C21 C61 CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 END HET THZ 37 HETNAM THZ 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]g HETNAM 2 THZ uanidine FORMUL THZ C13 H17 N5 O1 S1 RESIDUE TI1 54 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 CF1 HE11 HE12 CONECT CF1 4 CE1 HF11 HF12 HF13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HXT 1 OXT END HET TI1 54 HETNAM TI1 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA FORMUL TI1 C19 H28 N2 O4 S1 RESIDUE TI2 63 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CD5 CD6 CONECT CD5 3 CG3 CE5 HD5 CONECT CE5 3 CD5 CZ3 HE5 CONECT CD6 3 CG3 CE6 HD6 CONECT CE6 3 CD6 CZ3 HE6 CONECT CZ3 3 CE5 CE6 OH CONECT OH 2 CZ3 HO CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD5 1 CD5 CONECT HE5 1 CE5 CONECT HD6 1 CD6 CONECT HE6 1 CE6 CONECT HO 1 OH CONECT HXT 1 OXT END HET TI2 63 HETNAM TI2 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR FORMUL TI2 C27 H28 N2 O5 S1 RESIDUE TI3 53 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 HA21 HA22 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 CG3 CG4 HD3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CD3 CB3 HG31 HG32 CONECT CG4 3 CD3 CD5 CD4 CONECT CD5 3 CG4 CE5 HD5 CONECT CD4 3 CG4 CE4 HD4 CONECT CE5 3 CD5 CZ3 HE5 CONECT CE4 3 CD4 CZ3 HE4 CONECT CZ3 3 CE5 CE4 HZ3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HD3 1 CD3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD5 1 CD5 CONECT HD4 1 CD4 CONECT HE5 1 CE5 CONECT HE4 1 CE4 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET TI3 53 HETSYN TI3 RB106 HETNAM TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLIN HETNAM 2 TI3 E) FORMUL TI3 C22 H24 N2 O4 S1 RESIDUE TIA 28 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C1' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C6 CONECT C5 3 S1 C4 H5 CONECT C6 3 C4 O6 N6 CONECT O6 1 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 C2 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET TIA 28 HETNAM TIA 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE FORMUL TIA C9 H12 N2 O4 S1 RESIDUE TIB 41 CONECT N1 3 C2 C11 C12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 C14 H3 CONECT N4 3 C3 C5 C15 CONECT C5 4 N4 C13 H51 H52 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C12 CONECT N10 3 C9 C11 H10 CONECT C11 3 N1 N10 S11 CONECT S11 1 C11 CONECT C12 3 N1 C9 C13 CONECT C13 3 C5 C6 C12 CONECT C14 4 C3 H141 H142 H143 CONECT C15 4 N4 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TIB 41 HETNAM TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TIB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TIB C16 H20 Cl1 N3 S1 RESIDUE TIC 31 CONECT C1 4 N1 C3 H1 H1A CONECT N1 3 C1 C2 C6 CONECT S1 2 C5 C9 CONECT CL1 1 C10 CONECT C2 4 N1 C4 H2 H2A CONECT C3 4 C1 C5 H3 H3A CONECT C4 3 C2 C5 C8 CONECT C5 3 S1 C3 C4 CONECT C6 4 N1 C7 H6 H6A CONECT C7 3 C6 C10 C11 CONECT C8 3 C4 C9 H8 CONECT C9 3 S1 C8 H9 CONECT C10 3 CL1 C7 C12 CONECT C11 3 C7 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C12 C13 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET TIC 31 HETSYN TIC 5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyrid HETSYN 2 TIC ine HETNAM TIC ticlopidine FORMUL TIC C14 H14 Cl1 N1 S1 RESIDUE TID 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 3 C5 O15 O17 CONECT O15 1 C13 CONECT O17 2 C13 HO17 CONECT C19 3 C2 N21 S24 CONECT N21 2 C19 N22 CONECT N22 2 N21 C23 CONECT C23 3 N22 S24 N30 CONECT S24 2 C19 C23 CONECT N30 3 C23 HN30 HN3A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO17 1 O17 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET TID 22 HETNAM TID 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid FORMUL TID C9 H7 N3 O2 S1 RESIDUE TIF 71 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O22 O23 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O22 1 S8 CONECT O23 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C19 H21 H21A H21B CONECT C11 3 C10 O17 N12 CONECT O17 1 C11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 O33 N25 CONECT O33 1 C24 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N12 C15 H16 H16A CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C34 C29 CONECT C34 3 C30 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 HN36 HN3A CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H29 1 C29 CONECT H28 1 C28 END HET TIF 71 HETNAM TIF N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L HETNAM 2 TIF -prolinamide FORMUL TIF C26 H35 N5 O4 S1 RESIDUE TIG 35 CONECT C 3 O CA OXT CONECT N 3 C1 CA H15 CONECT O 1 C CONECT C1 4 N C2 H1 H16 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 H2 H2A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HNE1 1 NE1 CONECT H15 1 N CONECT H16 1 C1 CONECT HXT 1 OXT END HET TIG 35 HETNAM TIG N-(2-aminoethyl)-L-tryptophan FORMUL TIG C13 H17 N3 O2 RESIDUE TIH 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD SD CONECT CD 3 CG CE1 HD CONECT CE1 3 CD CE2 HE1 CONECT CE2 3 CE1 SD HE2 CONECT SD 2 CG CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TIH 20 HETNAM TIH BETA(2-THIENYL)ALANINE FORMUL TIH C7 H9 N1 O2 S1 RESIDUE TIL 35 CONECT O2A 2 CGA H2A CONECT CGA 3 O2A O1A CBA CONECT O1A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA CC5 HAA1 HAA2 CONECT CC5 3 CAA CC6 CC4 CONECT CC6 3 CC5 CC1 HC6 CONECT CC1 3 CC6 CC2 OA CONECT CC2 3 CC1 CC3 NB CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC5 CC3 HC4 CONECT OA 2 CC1 CR CONECT CR 3 OA NB OB CONECT NB 3 CC2 CR CB CONECT OB 2 CR CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB CB6 CONECT CB 3 NB CB1 HB CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT H2A 1 O2A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HC6 1 CC6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB 1 CB END HET TIL 35 HETNAM TIL [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHE HETNAM 2 TIL NOLATO]]CHROMIUM(III) FORMUL TIL C16 H13 Cr1 N1 O4 1+ RESIDUE TIM 45 CONECT C5 4 C6 N4 H5 H5A CONECT C6 4 C5 O1 H6 H6A CONECT O1 2 C6 C2 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C5 C3 C7 CONECT C7 3 N4 N8 C11 CONECT N8 2 C7 S9 CONECT S9 2 N8 N10 CONECT N10 2 S9 C11 CONECT C11 3 C7 N10 O12 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C13 O15 C16 H14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C20 C21 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET TIM 45 HETSYN TIM Timolol maleate HETNAM TIM (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thi HETNAM 2 TIM adiazol-3-yl)oxy]propan-2-ol FORMUL TIM C13 H24 N4 O3 S1 RESIDUE TIN 84 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 C17 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C1 C5 HC61 HC62 CONECT C17 4 C3 C19 H171 H172 CONECT C19 4 C17 N2 H191 H192 CONECT N2 3 C19 C25 C38 CONECT C25 4 N2 C26 H251 H252 CONECT C26 4 C25 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 4 C29 H321 H322 H323 CONECT C38 4 N2 C40 H381 H382 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 C51 CONECT C47 3 C40 C46 HC47 CONECT C51 3 C46 C52 C56 CONECT C52 3 C51 C53 C7 CONECT C53 3 C52 C54 HC53 CONECT C54 3 C53 C55 HC54 CONECT C55 3 C54 C56 HC55 CONECT C56 3 C51 C55 HC56 CONECT C65 3 C45 O67 N1 CONECT C66 4 C68 N1 C74 HC66 CONECT O67 1 C65 CONECT C68 3 C66 O69 O70 CONECT O69 2 C68 HO69 CONECT O70 1 C68 CONECT N1 3 C65 C66 HN1 CONECT C74 4 C66 C76 H741 H742 CONECT C76 4 C74 S1 H761 H762 CONECT S1 2 C76 C82 CONECT C82 4 S1 H821 H822 H823 CONECT C7 4 C52 HC71 HC72 HC73 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC53 1 C53 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 CONECT HC66 1 C66 CONECT HO69 1 O69 CONECT HN1 1 N1 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 END HET TIN 84 HETNAM TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-ME HETNAM 2 TIN THYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYR HETNAM 3 TIN IC ACID FORMUL TIN C32 H46 N2 O3 S1 RESIDUE TIO 32 CONECT SG1 2 CB1 HG CONECT CB1 4 SG1 CA1 HB11 HB12 CONECT CA1 4 CB1 C CB2 HA11 CONECT C 3 CA1 O N CONECT O 1 C CONECT CB2 4 CA1 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N 3 C CA2 HN CONECT CA2 4 N C1 HA21 HA22 CONECT C1 3 CA2 O1 OH CONECT O1 1 C1 CONECT OH 2 C1 HOH1 CONECT HG 1 SG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA11 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HOH1 1 OH END HET TIO 32 HETSYN TIO THIORPHAN HETNAM TIO (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE FORMUL TIO C12 H15 N1 O3 S1 RESIDUE TIR 58 CONECT N 3 C1 C22 HN CONECT C1 4 N C2 H11 H12 CONECT O1 1 C2 CONECT C2 3 C1 O1 C3 CONECT O2 2 C10 C11 CONECT C3 3 C2 C4 C22 CONECT O3 2 C11 C13 CONECT C4 3 C3 C5 O5 CONECT O4 2 C16 HO4 CONECT C5 3 C4 C6 H5 CONECT O5 2 C4 HO5 CONECT C6 3 C5 C7 H6 CONECT O6 1 C22 CONECT C7 3 C6 C8 C21 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C20 H9 CONECT C10 4 O2 C9 C14 H10 CONECT C11 4 O2 O3 C12 C18 CONECT C12 4 C11 H112 H212 H312 CONECT C13 4 O3 C14 C16 H13 CONECT C14 4 C10 C13 C15 H14 CONECT C15 4 C14 H115 H215 H315 CONECT C16 4 O4 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C11 C17 C19 CONECT C19 4 C18 H119 H219 H319 CONECT C20 4 C9 H120 H220 H320 CONECT C21 4 C7 H121 H221 H321 CONECT C22 3 N C3 O6 CONECT H11 1 C1 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H312 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H315 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT HN 1 N CONECT H12 1 C1 END HET TIR 58 HETNAM TIR TIRANDAMYCIN E FORMUL TIR C22 H29 N1 O6 RESIDUE TIS 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB C1T CONECT C 3 CA O OXT CONECT O 1 C CONECT C1T 4 OG O1T O2T C2T CONECT O1T 2 C1T H9 CONECT O2T 2 C1T H10 CONECT C2T 4 C1T H2T H2TA H2TB CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OXT 2 C HXT CONECT H2T 1 C2T CONECT H2TA 1 C2T CONECT H2TB 1 C2T CONECT H9 1 O1T CONECT H10 1 O2T CONECT HXT 1 OXT END HET TIS 22 HETNAM TIS O-(1,1-dihydroxyethyl)-L-serine FORMUL TIS C5 H11 N1 O5 RESIDUE TIT 91 CONECT C22 3 C23 C27 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 BR CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C21 4 C22 O07 H211 H212 CONECT C20 4 O07 C08 H201 H202 CONECT O07 2 C21 C20 CONECT BR 1 C25 CONECT C08 4 C20 C07 N04 H08 CONECT C07 4 C08 C06 O04 H07 CONECT C06 4 C07 C05 H061 H062 CONECT C05 3 C06 O03 N03 CONECT O03 1 C05 CONECT O04 2 C07 HA CONECT N01 3 C01 H011 H012 CONECT N04 3 C08 C09 H04 CONECT N02 3 C02 C03 H02 CONECT C02 4 N02 C29 C01 HB CONECT C29 4 C02 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C01 3 N01 C02 O01 CONECT O01 1 C01 CONECT N03 3 C05 C04 H03 CONECT C04 4 N03 C28 C03 HC CONECT C28 4 C04 H281 H282 H283 CONECT C03 3 N02 C04 O02 CONECT O02 1 C03 CONECT N05 3 C10 C11 H05 CONECT C10 4 N05 C17 C09 H10 CONECT C17 4 C10 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C09 3 N04 C10 O05 CONECT O05 1 C09 CONECT C12 3 C13 C11 N06 CONECT C16 3 C15 N06 H16 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C11 3 N05 C12 O06 CONECT O06 1 C11 CONECT N06 2 C12 C16 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H08 1 C08 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HA 1 O04 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 N04 CONECT H02 1 N02 CONECT HB 1 C02 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H03 1 N03 CONECT HC 1 C04 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H05 1 N05 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 END HET TIT 91 HETNAM TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRI HETNAM 2 TIT DIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-L HETNAM 3 TIT EUCINAMIDE FORMUL TIT C32 H45 Br1 N6 O7 RESIDUE TIY 24 CONECT C13 3 C15 C12 O14 CONECT C15 3 C13 C02 O16 CONECT O01 2 C02 HO01 CONECT C02 3 C15 O01 C03 CONECT C03 3 C02 C04 C09 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 O11 CONECT C09 3 C03 C08 O10 CONECT O10 1 C09 CONECT O11 2 C08 H4 CONECT C12 3 C13 C04 H12 CONECT O14 2 C13 HO14 CONECT O16 2 C15 HO16 CONECT HO01 1 O01 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H4 1 O11 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT HO16 1 O16 CONECT H05 1 C05 END HET TIY 24 HETSYN TIY Purpurogallin HETNAM TIY 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one FORMUL TIY C11 H8 O5 RESIDUE TIZ 29 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' C1M H1' CONECT C1M 3 C1' N1H S1J CONECT N1H 2 C1M C1L CONECT S1J 2 C1M C1F CONECT C1F 3 S1J C1L H1F CONECT C1L 3 N1H C1F C1K CONECT C1K 3 C1L O1B N1A CONECT O1B 1 C1K CONECT N1A 3 C1K H1A1 H1A2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H1' 1 C1' CONECT H1F 1 C1F CONECT H1A1 1 N1A CONECT H1A2 1 N1A END HET TIZ 29 HETSYN TIZ TIAZOFURIN HETNAM TIZ (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO HETNAM 2 TIZ -D-RIBITOL FORMUL TIZ C9 H12 N2 O5 S1 RESIDUE TJ2 55 CONECT C 3 O CA NAS CONECT N 3 CA CAJ CAR CONECT O 1 C CONECT CA 4 C N CBA HA CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBF HAC HACA HACB CONECT OAD 1 CAJ CONECT OAE 1 CAU CONECT OAG 2 CAU HOAG CONECT CLAH 1 CAW CONECT CLAI 1 CAX CONECT CAJ 3 N OAD HAJ CONECT CAK 3 CAN CAW HAK CONECT CAL 3 CAO CAW HAL CONECT CAM 3 CAP CAX HAM CONECT CAN 3 CAK CAY HAN CONECT CAO 3 CAL CAY HAO CONECT CAP 3 CAM CBC HAP CONECT CAQ 3 CAX CBB HAQ CONECT CAR 4 N CAY HAR HARA CONECT NAS 3 C CBF HNAS CONECT NAT 3 CAZ CBB HNAT CONECT CAU 3 OAE OAG CAZ CONECT CAW 3CLAH CAK CAL CONECT CAX 3CLAI CAM CAQ CONECT CAY 3 CAN CAO CAR CONECT CAZ 3 NAT CAU CBA CONECT CBA 3 CA CAZ CBC CONECT CBB 3 CAQ NAT CBC CONECT CBC 3 CAP CBA CBB CONECT CBF 4 CAA CAB CAC NAS CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET TJ2 55 HETNAM TJ2 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl) HETNAM 2 TJ2 amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid FORMUL TJ2 C23 H23 Cl2 N3 O4 RESIDUE TJF 52 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 HN02 CONECT C03 3 N02 N04 S33 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H06 H06A H06B CONECT C07 3 C05 C08 S33 CONECT C08 3 C07 N09 C30 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N28 CONECT C11 3 C15 C22 C27 CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C19 4 O19 C20 H19 H19A CONECT O19 2 C19 C26 CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 C25 CONECT C22 3 C11 N21 O24 CONECT O24 1 C22 CONECT C25 4 N21 C26 H25 H25A CONECT C26 4 O19 C25 H26 H26A CONECT C27 3 C11 C12 H27 CONECT N28 2 C10 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C08 C29 C31 CONECT C31 2 C30 N32 CONECT N32 1 C31 CONECT S33 2 C03 C07 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN02 1 N02 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H06B 1 C06 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET TJF 52 HETNAM TJF 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(mo HETNAM 2 TJF rpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonit HETNAM 3 TJF rile FORMUL TJF C21 H21 N7 O2 S1 RESIDUE TK1 54 CONECT C1 4 S34 H1 H1A H1B CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C2 C17 H4 CONECT C5 3 C7 C15 H5 CONECT C6 3 C8 C15 H6 CONECT C7 3 C5 C16 H7 CONECT C8 3 C6 C16 H8 CONECT C9 3 C3 N26 H9 CONECT C10 3 C18 C19 H10 CONECT C11 3 C20 C21 H11 CONECT C12 4 C13 C23 H12 H12A CONECT C13 4 C12 C24 H13 H13A CONECT C14 4 C18 N28 H14 H14A CONECT C15 3 C5 C6 O33 CONECT C16 3 C7 C8 S34 CONECT C17 3 C4 C22 N26 CONECT C18 3 C10 C14 C21 CONECT C19 3 C10 C20 N25 CONECT C20 3 C11 C19 N27 CONECT C21 3 C11 C18 O33 CONECT C22 3 C17 N25 N27 CONECT C23 3 C12 N28 O29 CONECT C24 3 C13 N28 O30 CONECT N25 3 C19 C22 HN25 CONECT N26 2 C9 C17 CONECT N27 2 C20 C22 CONECT N28 3 C14 C23 C24 CONECT O29 1 C23 CONECT O30 1 C24 CONECT O31 1 S34 CONECT O32 1 S34 CONECT O33 2 C15 C21 CONECT S34 4 C1 C16 O31 O32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN25 1 N25 END HET TK1 54 HETNAM TK1 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-ben HETNAM 2 TK1 zimidazol-6-yl}methyl)pyrrolidine-2,5-dione FORMUL TK1 C24 H20 N4 O5 S1 RESIDUE TK3 91 CONECT C29 4 C30 C34 C37 C26 CONECT C30 4 C29 C31 H1 H2 CONECT C31 4 C30 C32 C36 H3 CONECT C32 4 C31 C33 H4 H5 CONECT C33 4 C32 C34 C38 H6 CONECT C34 4 C29 C33 H7 H8 CONECT C37 4 C29 C35 H9 H10 CONECT C36 4 C31 C35 H11 H12 CONECT C38 4 C33 C35 H13 H14 CONECT C35 4 C37 C36 C38 H15 CONECT C26 4 C29 C25 H16 H17 CONECT C25 4 C26 C24 O03 H18 CONECT C24 2 C25 C23 CONECT C23 2 C24 C22 CONECT C22 4 C23 C20 H19 H20 CONECT C20 4 C22 C17 C21 H21 CONECT C17 4 C20 C13 C16 H22 CONECT C21 4 C20 H23 H24 H25 CONECT O03 2 C25 H26 CONECT C13 4 C17 C14 C12 C18 CONECT C14 4 C13 C15 C08 H27 CONECT C15 4 C14 C16 H28 H29 CONECT C16 4 C17 C15 H30 H31 CONECT C12 4 C13 C11 H32 H33 CONECT C11 4 C12 C09 H34 H35 CONECT C09 4 C11 C08 H36 H37 CONECT C08 3 C14 C09 C07 CONECT C18 4 C13 H38 H39 H40 CONECT C07 3 C08 C06 H41 CONECT C06 3 C07 C05 H42 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H43 H44 CONECT C03 4 C04 C02 O02 H45 CONECT C02 3 C03 C01 C28 CONECT C01 4 C02 C10 O01 H46 CONECT C10 4 C05 C01 H47 H48 CONECT C28 3 C02 H49 H50 CONECT O01 2 C01 H51 CONECT O02 2 C03 H52 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C32 CONECT H6 1 C33 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C38 CONECT H14 1 C38 CONECT H15 1 C35 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C25 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C20 CONECT H22 1 C17 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 O03 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C12 CONECT H33 1 C12 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C09 CONECT H37 1 C09 CONECT H38 1 C18 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C07 CONECT H42 1 C06 CONECT H43 1 C04 CONECT H44 1 C04 CONECT H45 1 C03 CONECT H46 1 C01 CONECT H47 1 C10 CONECT H48 1 C10 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 O01 CONECT H52 1 O02 END HET TK3 91 HETNAM TK3 (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-t HETNAM 2 TK3 ricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methyli HETNAM 3 TK3 dene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TK3 C36 H52 O3 RESIDUE TK4 33 CONECT C1 3 C2 C9 S1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 S5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT S1 4 C1 O11 O12 O13 CONECT O11 2 S1 HXT1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O2 C22 CONECT O2 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT S5 4 C5 O51 O52 O53 CONECT O51 2 S5 HXT2 CONECT O52 1 S5 CONECT O53 1 S5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HXT1 1 O11 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HXT2 1 O51 END HET TK4 33 HETNAM TK4 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID FORMUL TK4 C12 H11 N1 O7 S2 RESIDUE TKA 88 CONECT C29 4 C30 C34 C37 C25 CONECT C30 4 C29 C31 H1 H2 CONECT C31 4 C30 C32 C36 H3 CONECT C32 4 C31 C33 H4 H5 CONECT C33 4 C32 C34 C38 H6 CONECT C34 4 C29 C33 H7 H8 CONECT C37 4 C29 C35 H9 H10 CONECT C36 4 C31 C35 H11 H12 CONECT C38 4 C33 C35 H13 H14 CONECT C35 4 C37 C36 C38 H15 CONECT C25 4 C29 C24 O03 H16 CONECT C24 2 C25 C23 CONECT O03 2 C25 H17 CONECT C23 2 C24 C22 CONECT C22 4 C23 C20 H18 H19 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H22 H23 CONECT C17 4 C20 C13 C16 H24 CONECT C13 4 C17 C14 C12 C18 CONECT C14 4 C13 C15 C08 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C17 C15 H28 H29 CONECT C12 4 C13 C11 H30 H31 CONECT C11 4 C12 C09 H32 H33 CONECT C09 4 C11 C08 H34 H35 CONECT C08 3 C14 C09 C07 CONECT C18 4 C13 H36 H37 H38 CONECT C07 3 C08 C06 H39 CONECT C06 3 C07 C05 H40 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H41 H42 CONECT C03 4 C04 C02 O02 H43 CONECT C02 3 C03 C01 C28 CONECT C01 4 C02 C10 O01 H44 CONECT C10 4 C05 C01 H45 H46 CONECT C28 3 C02 H47 H48 CONECT O01 2 C01 H49 CONECT O02 2 C03 H50 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C32 CONECT H6 1 C33 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C38 CONECT H14 1 C38 CONECT H15 1 C35 CONECT H16 1 C25 CONECT H17 1 O03 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C17 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C12 CONECT H31 1 C12 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C09 CONECT H35 1 C09 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C18 CONECT H39 1 C07 CONECT H40 1 C06 CONECT H41 1 C04 CONECT H42 1 C04 CONECT H43 1 C03 CONECT H44 1 C01 CONECT H45 1 C10 CONECT H46 1 C10 CONECT H47 1 C28 CONECT H48 1 C28 CONECT H49 1 O01 CONECT H50 1 O02 END HET TKA 88 HETNAM TKA (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-t HETNAM 2 TKA ricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylid HETNAM 3 TKA ene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TKA C35 H50 O3 RESIDUE TKD 91 CONECT C29 4 C30 C34 C37 C26 CONECT C30 4 C29 C31 H1 H2 CONECT C31 4 C30 C32 C36 H3 CONECT C32 4 C31 C33 H4 H5 CONECT C33 4 C32 C34 C38 H6 CONECT C34 4 C29 C33 H7 H8 CONECT C37 4 C29 C35 H9 H10 CONECT C36 4 C31 C35 H11 H12 CONECT C38 4 C33 C35 H13 H14 CONECT C35 4 C37 C36 C38 H15 CONECT C26 4 C29 C25 H16 H17 CONECT C25 4 C26 C24 O03 H18 CONECT C24 2 C25 C23 CONECT C23 2 C24 C22 CONECT C22 4 C23 C20 H19 H20 CONECT C20 4 C22 C17 C21 H21 CONECT C17 4 C20 C13 C16 H22 CONECT C21 4 C20 H23 H24 H25 CONECT O03 2 C25 H26 CONECT C13 4 C17 C14 C12 C18 CONECT C14 4 C13 C15 C08 H27 CONECT C15 4 C14 C16 H28 H29 CONECT C16 4 C17 C15 H30 H31 CONECT C12 4 C13 C11 H32 H33 CONECT C11 4 C12 C09 H34 H35 CONECT C09 4 C11 C08 H36 H37 CONECT C08 3 C14 C09 C07 CONECT C18 4 C13 H38 H39 H40 CONECT C07 3 C08 C06 H41 CONECT C06 3 C07 C05 H42 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H43 H44 CONECT C03 4 C04 C02 O02 H45 CONECT C02 3 C03 C01 C28 CONECT C01 4 C02 C10 O01 H46 CONECT C10 4 C05 C01 H47 H48 CONECT C28 3 C02 H49 H50 CONECT O01 2 C01 H51 CONECT O02 2 C03 H52 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C32 CONECT H6 1 C33 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C38 CONECT H14 1 C38 CONECT H15 1 C35 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C25 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C20 CONECT H22 1 C17 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 O03 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C12 CONECT H33 1 C12 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C09 CONECT H37 1 C09 CONECT H38 1 C18 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C07 CONECT H42 1 C06 CONECT H43 1 C04 CONECT H44 1 C04 CONECT H45 1 C03 CONECT H46 1 C01 CONECT H47 1 C10 CONECT H48 1 C10 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 O01 CONECT H52 1 O02 END HET TKD 91 HETNAM TKD (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-t HETNAM 2 TKD ricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methyli HETNAM 3 TKD dene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TKD C36 H52 O3 RESIDUE TKL 44 CONECT O 2 C HO CONECT C 4 O CA H1 H2 CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT NT1 3 CA NT2 CT5 CONECT NT2 2 NT1 NT3 CONECT NT3 2 NT2 CT4 CONECT CT4 3 NT3 CT5 CT6 CONECT CT5 3 NT1 CT4 HT5 CONECT CT6 4 CT4 N CI HT6 CONECT N 3 CT6 HN1 HN2 CONECT CI 4 CT6 CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 2 CK NZ CONECT NZ 3 CL HNZ1 HNZ2 CONECT HO 1 O CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HT5 1 CT5 CONECT HT6 1 CT6 CONECT HN1 1 N CONECT HN2 1 N CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET TKL 44 HETNAM TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-YL) HETNAM 2 TKL -4-METHYLPENTANOIC ACID FORMUL TKL C12 H25 Cl1 N5 O1 RESIDUE TKT 41 CONECT C12 3 C9 C11 C16 CONECT O4 1 C9 CONECT C8 4 N1 H81C H82C H83C CONECT C9 3 C12 O4 O3 CONECT C11 3 C12 N10 H11 CONECT O3 2 C9 C3 CONECT C7 4 C6 C1 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT N1 3 C8 C5 C1 CONECT C5 4 C6 N1 C4 H5 CONECT C4 4 C5 C3 H41C H42C CONECT C1 4 C7 N1 C2 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 O3 C4 C2 H3 CONECT C13 3 C18 C21 H13 CONECT C15 3 C16 N10 C21 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N10 3 C11 C15 H10 CONECT C21 3 C13 C15 H21 CONECT H11 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H17 1 C17 END HET TKT 41 HETSYN TKT TROPISETRON HETNAM TKT (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE HETNAM 2 TKT -3-CARBOXYLATE FORMUL TKT C17 H20 N2 O2 RESIDUE TKW 36 CONECT OAF 1 PAV CONECT PAV 4 OAF OAG OAH O5' CONECT OAG 2 PAV H1 CONECT OAH 2 PAV H2 CONECT O5' 2 PAV C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAU H10 CONECT NAU 3 C1' CAP CAI CONECT CAP 3 NAU OAB NAK CONECT OAB 1 CAP CONECT NAK 2 CAP CAN CONECT CAN 3 NAK NAA CAO CONECT NAA 3 CAN H11 H12 CONECT CAO 3 CAN OAC CAI CONECT OAC 2 CAO H13 CONECT CAI 3 NAU CAO H14 CONECT H1 1 OAG CONECT H2 1 OAH CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 NAA CONECT H12 1 NAA CONECT H13 1 OAC CONECT H14 1 CAI END HET TKW 36 HETNAM TKW 5-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL TKW C9 H14 N3 O9 P1 RESIDUE TL 1 END HET TL 1 HETNAM TL THALLIUM (I) ION FORMUL TL Tl1 1+ RESIDUE TL1 50 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 C20 CONECT O1 2 C6 C7 CONECT C7 4 O1 C8 C19 H7 CONECT C8 4 C7 O2 H81 H82 CONECT O2 2 C8 C9 CONECT C9 4 O2 C10 C19 H9 CONECT C10 4 C9 O3 C18 H10 CONECT O3 2 C10 C11 CONECT C11 3 O3 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 HN41 HN42 CONECT C17 3 C11 C15 H17 CONECT C18 4 C10 O4 H181 H182 CONECT O4 2 C18 C19 CONECT C19 4 C7 C9 O4 H19 CONECT C20 3 C2 C6 H20 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TL1 50 HETSYN TL1 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-S HETSYN 2 TL1 ORBITOL HETNAM TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY HETNAM 2 TL1 DRO-D-GLUCITOL FORMUL TL1 C20 H22 N4 O4 RESIDUE TL2 50 CONECT N 2 C1 HN CONECT C1 3 N C2 N27 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 C11 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C11 4 C9 C12 O15 H11 CONECT C12 4 O11 C11 C13 H12 CONECT C13 4 C12 O14 C17 H13 CONECT O14 2 C13 C18 CONECT O15 2 C11 C17 CONECT C16 3 C18 C24 H16 CONECT C17 4 C13 O15 H171 H172 CONECT C18 3 O14 C16 C20 CONECT C20 3 C18 C26 H20 CONECT C21 3 N22 N23 C26 CONECT N22 2 C21 H22 CONECT N23 3 C21 H231 H232 CONECT C24 3 C16 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C21 C25 CONECT N27 3 C1 H271 H272 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 N27 CONECT H272 1 N27 END HET TL2 50 HETSYN TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6- HETSYN 2 TL2 DIANHYDRO-D-SORBITOL HETNAM TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO) HETNAM 2 TL2 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL FORMUL TL2 C20 H22 N4 O4 RESIDUE TL3 50 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C19 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C18 H6 CONECT C7 4 C6 O2 H71 H72 CONECT O2 2 C7 C8 CONECT C8 4 O2 C9 C18 H8 CONECT C9 4 C8 O3 C17 H9 CONECT O3 2 C9 C10 CONECT C10 3 O3 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 N3 N4 CONECT N3 2 C14 HN3 CONECT N4 3 C14 HN41 HN42 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 4 C9 O4 H171 H172 CONECT O4 2 C17 C18 CONECT C18 4 C6 C8 O4 H18 CONECT C19 3 C5 C20 H19 CONECT C20 3 C2 C19 H20 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TL3 50 HETSYN TL3 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D- HETSYN 2 TL3 SORBITOL HETNAM TL3 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY HETNAM 2 TL3 DRO-D-GLUCITOL FORMUL TL3 C20 H22 N4 O4 RESIDUE TL4 50 CONECT C4 3 C5 C28 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C27 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 C26 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C26 H12 CONECT C13 4 C12 O14 C24 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 N21 N22 CONECT N21 2 C20 H21 CONECT N22 3 C20 H221 H222 CONECT C23 3 C15 C19 H23 CONECT C24 4 C13 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 C9 C12 O25 H26 CONECT C27 3 C7 C28 H27 CONECT C28 3 C4 C27 H28 CONECT N1 2 C2 HN1 CONECT C2 3 C4 N1 N3 CONECT N3 3 C2 HN31 HN32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET TL4 50 HETSYN TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6- HETSYN 2 TL4 DIANHYDRO-D-SORBITOL HETNAM TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO) HETNAM 2 TL4 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL FORMUL TL4 C20 H22 N4 O4 RESIDUE TL5 31 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 H91 H92 H93 CONECT S1 2 C1 C4 CONECT C4 4 S1 C3 C10 C5 CONECT C3 3 C2 C4 O2 CONECT O2 2 C3 HO2 CONECT C10 4 C4 H101 H102 H103 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C11 C7 CONECT C11 4 C6 H111 H112 H113 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C12 4 C8 H121 H122 H123 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET TL5 31 HETNAM TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1, HETNAM 2 TL5 3-DIENYL]THIOPHEN-2(5H)-ONE FORMUL TL5 C12 H16 O2 S1 RESIDUE TL6 25 CONECT O1 1 C1 CONECT C1 3 O1 S1 C2 CONECT S1 2 C1 C4 CONECT C4 4 S1 C10 C3 C5 CONECT C10 4 C4 H101 H102 H103 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C9 CONECT C9 4 C2 H91 H92 H93 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 H81 H82 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET TL6 25 HETNAM TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHI HETNAM 2 TL6 OPHEN-2(5H)-ONE FORMUL TL6 C10 H12 O2 S1 RESIDUE TLA 16 CONECT O1 1 C1 CONECT O11 2 C1 H11 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 H41 CONECT H11 1 O11 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H41 1 O41 END HET TLA 16 HETNAM TLA L(+)-TARTARIC ACID FORMUL TLA C4 H6 O6 RESIDUE TLB 38 CONECT O2P 1 P CONECT P 4 O2P O1P O3P O5' CONECT O1P 2 P H1P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' C9' CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C9' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HB CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H6 H5M1 H5M2 CONECT C6 3 N1 C5 HA CONECT C9' 4 C3' O2' H9'1 H9'2 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3 1 C4' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HB 1 N3 CONECT H6 1 C5M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HA 1 C6 CONECT H9'1 1 C9' CONECT H9'2 1 C9' END HET TLB 38 HETNAM TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHO HETNAM 2 TLB SPHATE FORMUL TLB C11 H15 N2 O9 P1 RESIDUE TLC 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2L C3' H2' CONECT O2L 2 C2' C2L CONECT C3L 4 C2L C3' H3L1 H3L2 CONECT C2L 4 O2L C3L H2L1 H2L2 CONECT C3' 4 C4' C2' C3L O3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H3L1 1 C3L CONECT H3L2 1 C3L CONECT H2L1 1 C2L CONECT H2L2 1 C2L CONECT HO3' 1 O3' END HET TLC 41 HETSYN TLC [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE HETNAM TLC 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE FORMUL TLC C12 H17 N2 O9 P1 RESIDUE TLD 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S15 CONECT C3 3 C2 C4 S17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 4 C5 H131 H132 H133 CONECT S15 2 C2 HS15 CONECT S17 2 C3 HS17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HS15 1 S15 CONECT HS17 1 S17 END HET TLD 17 HETSYN TLD Toluene-3,4-dithiol HETNAM TLD 4-methylbenzene-1,2-dithiol FORMUL TLD C7 H8 S2 RESIDUE TLE 31 CONECT C 3 C1 H HA CONECT O 1 C7 CONECT S 2 C5 C7 CONECT C1 3 C C2 H1 CONECT O1 2 C11 HO1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 C5 H4 CONECT C5 4 S C4 C6 C11 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 O S C8 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT C11 3 O1 C5 C8 CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET TLE 31 HETNAM TLE (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1, HETNAM 2 TLE 3-dien-1-yl]thiophen-2(5H)-one FORMUL TLE C12 H16 O2 S1 RESIDUE TLF 30 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N7 C1 CONECT C8 3 C9 C13 N7 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 O16 O15 CONECT O16 2 C14 H7 CONECT O15 1 C14 CONECT N7 3 C6 C8 H8 CONECT C1 3 C6 C17 C2 CONECT C17 4 C1 H9 H10 H11 CONECT C2 3 C1 CL C3 CONECT CL 1 C2 CONECT C3 3 C4 C2 H12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 O16 CONECT H8 1 N7 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C3 END HET TLF 30 HETSYN TLF Tolfenamic acid HETNAM TLF 2-[(3-chloro-2-methylphenyl)amino]benzoic acid FORMUL TLF C14 H12 Cl1 N1 O2 RESIDUE TLG 30 CONECT S 2 C4 C11 CONECT C1 4 C9 H1 H1A H1B CONECT C3 4 C4 H3 H3A H3B CONECT C4 4 S C3 C10 C15 CONECT O6 2 C15 HO6 CONECT C7 3 C8 H7 H7A CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C9 H10 CONECT C11 3 S O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 ONA CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C4 O6 C12 CONECT ONA 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET TLG 30 HETNAM TLG (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1 HETNAM 2 TLG ,3-dien-1-yl]thiophen-2(5H)-one FORMUL TLG C12 H14 O3 S1 RESIDUE TLH 30 CONECT F2 1 C10 CONECT C10 4 F2 F F1 C9 CONECT F 1 C10 CONECT F1 1 C10 CONECT C9 3 C10 O1 C8 CONECT O1 1 C9 CONECT C8 3 C9 C7 C11 CONECT C7 3 C8 O S CONECT O 1 C7 CONECT S 2 C7 C5 CONECT C11 3 C8 O2 C5 CONECT O2 2 C11 H2 CONECT C5 4 S C11 C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31C H32C H33C CONECT C1 3 C2 C H1 CONECT C 3 C1 HC1 HC2 CONECT H2 1 O2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H1 1 C1 CONECT HC1 1 C CONECT HC2 1 C END HET TLH 30 HETNAM TLH (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidan HETNAM 2 TLH yl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one FORMUL TLH C12 H11 F3 O3 S1 RESIDUE TLJ 34 CONECT C 3 C1 H HA CONECT O 1 C7 CONECT S 2 C5 C7 CONECT C1 3 C C2 H1 CONECT O1 2 C12 HO1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 C5 H4 CONECT C5 4 S C4 C6 C12 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 O S C8 CONECT C8 3 C7 C9 C12 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 O1 C5 C8 CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET TLJ 34 HETNAM TLJ (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1 HETNAM 2 TLJ -yl]-3-propylthiophen-2(5H)-one FORMUL TLJ C13 H18 O2 S1 RESIDUE TLM 28 CONECT S1 2 C1 C4 CONECT C1 3 S1 C2 O1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O2 CONECT C4 4 S1 C3 C5 C10 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 H81 H82 CONECT O1 1 C1 CONECT C9 4 C2 H91 H92 H93 CONECT O2 2 C3 HO2 CONECT C10 4 C4 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET TLM 28 HETSYN TLM 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H- HETSYN 2 TLM THIOPHEN-2-ONE HETNAM TLM THIOLACTOMYCIN FORMUL TLM C11 H14 O2 S1 RESIDUE TLN 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' C6' CONECT O3' 2 C3' HO3' CONECT C6' 4 C4' O2' H6'1 H6'2 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET TLN 38 HETNAM TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC HETNAM 2 TLN LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL TLN C11 H15 N2 O9 P1 RESIDUE TLO 51 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT CG 3 O3B CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB CG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HZ 1 CZ CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TLO 51 HETSYN TLO thymidine diphosphate phenol HETNAM TLO 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}p HETNAM 2 TLO hosphoryl]thymidine FORMUL TLO C16 H20 N2 O11 P2 RESIDUE TLP 42 CONECT N1 3 C1 C9 H1 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 O1 C3 H3 CONECT O1 2 C2 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 3 C1 O2 O3 CONECT O2 2 C4 H8 CONECT O3 1 C4 CONECT N2 2 C5 C11 CONECT C5 3 N2 C6 C7 CONECT C6 4 C5 H9 H10 H11 CONECT C7 3 C5 O4 C8 CONECT O4 2 C7 H12 CONECT C8 3 C7 C9 C10 CONECT C9 4 N1 C8 H13 H14 CONECT C10 3 C8 C11 C12 CONECT C11 3 N2 C10 H15 CONECT C12 4 C10 O5 H16 H17 CONECT O5 2 C12 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 H18 CONECT O7 2 P1 H19 CONECT O8 1 P1 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 O2 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 O4 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 xxCONECT H18 1 O6 xxCONECT H19 1 O7 END HET TLP 42 HETSYN TLP N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE HETNAM TLP 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-P HETNAM 2 TLP YRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID FORMUL TLP C12 H19 N2 O8 P1 RESIDUE TLS 69 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 C6 CONECT C3 3 C1 N7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 N2 N7 C10 CONECT C6 4 N2 C11 H6 H6A CONECT N7 2 C3 C5 CONECT C8 3 C3 C12 C13 CONECT C9 3 C4 C12 C14 CONECT C10 4 C5 C15 H10 H10A CONECT C11 3 C6 C16 C17 CONECT C12 3 C8 C9 H12 CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 N18 N19 CONECT C15 4 C10 C20 H15 H15A CONECT C16 3 C11 C21 H16 CONECT C17 3 C11 C22 H17 CONECT N18 3 C14 C23 C24 CONECT N19 2 C14 C25 CONECT C20 4 C15 H20 H20A H20B CONECT C21 3 C16 C26 H21 CONECT C22 3 C17 C26 H22 CONECT C23 3 N18 C25 C27 CONECT C24 4 N18 H24 H24A H24B CONECT C25 3 N19 C23 C28 CONECT C26 3 C21 C22 C29 CONECT C27 3 C23 C30 H27 CONECT C28 3 C25 C31 H28 CONECT C29 3 C26 C32 C33 CONECT C30 3 C27 C31 H30 CONECT C31 3 C28 C30 H31 CONECT C32 3 C29 C34 C35 CONECT C33 3 C29 C36 H33 CONECT C34 3 C32 C37 H34 CONECT C35 3 C32 O38 O39 CONECT C36 3 C33 C37 H36 CONECT C37 3 C34 C36 H37 CONECT O38 2 C35 HO38 CONECT O39 1 C35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HO38 1 O38 END HET TLS 69 HETSYN TLS Telmisartan HETNAM TLS 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol HETNAM 2 TLS -3'-yl)methyl]biphenyl-2-carboxylic acid FORMUL TLS C33 H30 N4 O2 RESIDUE TLT 34 CONECT N 3 C1 C2 C7 CONECT C1 3 N C3 C5 CONECT O1 1 C6 CONECT C2 3 N C4 C6 CONECT O2 2 C14 HO2 CONECT C3 3 C1 C4 H3 CONECT O3 1 C14 CONECT C4 3 C2 C3 H4 CONECT C5 4 C1 C14 H5 H5A CONECT C6 3 O1 C2 C8 CONECT C7 4 N H7 H7A H7B CONECT C8 3 C6 C9 C10 CONECT C9 3 C8 C12 H9 CONECT C10 3 C8 C13 H10 CONECT C11 3 C12 C13 C15 CONECT C12 3 C9 C11 H12 CONECT C13 3 C10 C11 H13 CONECT C14 3 O2 O3 C5 CONECT C15 4 C11 H15 H15A H15B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET TLT 34 HETNAM TLT Tolmetin FORMUL TLT C15 H15 N1 O3 RESIDUE TLX 43 CONECT N1 3 C2 C9 C1' CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N1 N5 C8 H9 CONECT C1' 4 N1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' N' H2' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' CM' H4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT CM' 4 C4' HM'1 HM'2 HM'3 CONECT N' 3 C2' HN'1 HN'2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HN'1 1 N' CONECT HN'2 1 N' END HET TLX 43 HETNAM TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYR HETNAM 2 TLX IMIDINE FORMUL TLX C13 H27 N3 RESIDUE TLY 29 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT CX 3 SX CY NZ CONECT SX 1 CX CONECT CY 4 CX HY HYA HYB CONECT NZ 3 CE CX HNZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HNZ 1 NZ CONECT HXT 1 OXT END HET TLY 29 HETSYN TLY 6-N-thiolacetyl-L-lysine HETNAM TLY (2S)-2-azanyl-6-(ethanethioylamino)hexanoic acid FORMUL TLY C8 H16 N2 O2 S1 RESIDUE TM1 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT C1F 4 O2' C2F O3' C6F CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C1F C2' CONECT O2A 1 PA CONECT C2F 3 C1F N2F C3F CONECT N2F 3 C2F O2F O3F CONECT O2F 1 N2F CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C1F C3' CONECT O3A 2 PA HO3A CONECT C3F 3 C2F C4F H3F CONECT O3F 1 N2F CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4F 4 C3F N4F C5F H4F CONECT N4F 3 C4F O4F O5F CONECT O4F 1 N4F CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5F 3 C4F C6F H5F CONECT O5F 1 N4F CONECT C6F 3 C1F C5F N6F CONECT N6F 3 C6F O6F O7F CONECT O6F 1 N6F CONECT O7F 1 N6F CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT H3' 1 C3' xxCONECT HO3A 1 O3A CONECT H3F 1 C3F CONECT H4' 1 C4' CONECT H4F 1 C4F CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5F 1 C5F END HET TM1 53 HETNAM TM1 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diy HETNAM 2 TM1 l]adenosine 5'-(dihydrogen phosphate) FORMUL TM1 C16 H15 N8 O13 P1 RESIDUE TM2 49 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT C7 4 C5 N8 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C11 H9C1 H9C2 CONECT C11 4 C9 S12 H111 H112 CONECT S12 4 C11 O1S O2S O3S CONECT O1S 1 S12 CONECT O2S 1 S12 CONECT O3' 2 C3' HB CONECT O3S 2 S12 H3S xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H3S 1 O3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O2' CONECT HB 1 O3' CONECT H8 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 END HET TM2 49 HETNAM TM2 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen p HETNAM 2 TM2 hosphate) FORMUL TM2 C12 H20 N3 O12 P1 S1 RESIDUE TM3 83 CONECT C1 4 C2 O6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C13 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 O6 H5 H5A CONECT O6 2 C1 C5 CONECT C13 4 N3 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 N23 N26 CONECT N23 2 C17 C24 CONECT C24 3 N23 C25 C35 CONECT C25 3 C24 N26 C32 CONECT N26 3 C17 C25 C41 CONECT C32 3 C25 C33 H32 CONECT C33 3 C32 C34 C60 CONECT C34 3 C33 C35 H34 CONECT C35 3 C24 C34 H35 CONECT C41 4 N26 C42 H41 H41A CONECT C42 3 C41 C45 N49 CONECT C45 3 C42 C46 O56 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 C58 CONECT N49 2 C42 C48 CONECT O56 2 C45 HO56 CONECT C58 4 C48 H58 H58A H58B CONECT C60 4 C33 N61 H60 HO84 CONECT N61 3 C60 C62 HO83 CONECT C62 3 N61 C66 C70 CONECT C66 3 C62 C67 H66 CONECT C67 3 C66 C68 C77 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C62 C69 C79 CONECT C77 4 C67 H77 H77A H77B CONECT C79 4 C70 C80 H79 H79A CONECT C80 4 C79 C81 H80 H80A CONECT C81 4 C80 O82 H81 H81A CONECT O82 2 C81 HO82 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO56 1 O56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H60 1 C60 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT HO82 1 O82 CONECT HO83 1 N61 CONECT HO84 1 C60 END HET TM3 83 HETSYN TM3 TMC353121 HETNAM TM3 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methy HETNAM 2 TM3 l]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1 HETNAM 3 TM3 -yl]methyl]-6-methyl-3-pyridinol FORMUL TM3 C32 H42 N6 O3 RESIDUE TM5 108 CONECT C11 4 S11 C21 O51 H11 CONECT S11 2 C11 HS11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 C52 S13 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 S13 C23 O53 H13 CONECT S13 2 C42 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 C54 S15 H44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 S15 C25 O55 H15 CONECT S15 2 C44 C15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT H11 1 C11 CONECT HS11 1 S11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 END HET TM5 108 HETNAM TM5 THIO-MALTOPENTAOSE FORMUL TM5 C30 H52 O23 S3 RESIDUE TM6 129 CONECT O41 2 C12 HO41 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 C52 S13 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 S13 C23 O53 H13 CONECT S13 2 C42 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 C54 S15 H44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 S15 C25 O55 H15 CONECT S15 2 C44 C15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 C56 S17 H46 CONECT C56 4 C46 O56 C66 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT C17 4 S17 C27 O57 H17 CONECT S17 2 C46 C17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C47 HO47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H671 H672 CONECT O67 2 C67 HO67 CONECT HO41 1 O41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT HO47 1 O47 CONECT H57 1 C57 CONECT H671 1 C67 CONECT H672 1 C67 CONECT HO67 1 O67 END HET TM6 129 HETNAM TM6 THIO-MALTOHEXAOSE FORMUL TM6 C36 H62 O28 S3 RESIDUE TM9 26 CONECT C2 4 N2 C3 C1 H1 CONECT C4 4 O4 C5 C3 H2 CONECT O4 2 C4 H3 CONECT C5 4 C4 C6 O5 H4 CONECT C6 4 C5 OAU O6 H14 CONECT N2 3 C2 H5 H6 CONECT C3 4 C2 C4 O3 H8 CONECT O3 2 C3 H9 CONECT OAU 2 C6 H10 CONECT O6 2 C6 H11 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H12 CONECT O1 2 C1 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 O4 CONECT H4 1 C5 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 OAU CONECT H11 1 O6 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 C6 END HET TM9 26 HETNAM TM9 (2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane- HETNAM 2 TM9 2,4,5-triol FORMUL TM9 C6 H13 N1 O6 RESIDUE TMA 17 CONECT N1 4 C1 C2 C3 C4 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET TMA 17 HETNAM TMA TETRAMETHYLAMMONIUM ION FORMUL TMA C4 H12 N1 1+ RESIDUE TMB 36 CONECT N 3 CT CN CA CONECT CT 4 N HCT1 HCT2 HCT3 CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD21 HD22 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET TMB 36 HETNAM TMB N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TMB C11 H21 N1 O3 RESIDUE TMC 34 CONECT O16 2 C12 H16 CONECT O18 2 C10 H18 CONECT O9 1 C11 CONECT O7 1 C6 CONECT N8 3 C17 C11 C2 CONECT N5 3 C11 C6 H5 CONECT C1 4 C10 C13 C15 C12 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 H142 H141 CONECT C17 4 N8 C14 C13 H17 CONECT C13 4 C1 C17 C15 H13 CONECT C15 4 C1 C13 H152 H151 CONECT C12 4 O16 C1 H122 H121 CONECT C11 3 O9 N8 N5 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 H33 H32 H31 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H5 1 N5 CONECT H10 1 C10 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H2 1 C2 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 END HET TMC 34 HETSYN TMC (N)-METHANOCARBA-THYMIDINE HETNAM TMC 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5 HETNAM 2 TMC -METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL TMC C12 H16 N2 O4 RESIDUE TMD 35 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG2 CG1 HB CONECT CD1 4 CE CG1 HD13 HD12 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT CE 4 CD1 CZ HE2 HE3 CONECT CZ 4 CE CH HZ2 HZ3 CONECT CH 4 CZ HH1 HH2 HH3 CONECT OG2 2 CB HG2 CONECT CG1 4 CB CD1 CD2 HG1 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HD13 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HG2 1 OG2 CONECT HG1 1 CG1 END HET TMD 35 HETNAM TMD (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TMD C10 H21 N1 O3 RESIDUE TME 11 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TME 11 HETNAM TME PROPANE FORMUL TME C3 H8 RESIDUE TMF 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 N10 HCP1 HCP2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT HCP2 1 CP1 END HET TMF 54 HETNAM TMF 5,10-METHYLENE-6-HYDROFOLIC ACID FORMUL TMF C20 H21 N7 O6 RESIDUE TMG 21 CONECT C2 3 N7 C6 C1 CONECT N7 2 C2 C9 CONECT C9 3 N7 C10 N8 CONECT C10 3 C9 C14 N11 CONECT C14 3 C10 S13 H14 CONECT S13 2 C14 C12 CONECT C12 3 S13 N11 H12 CONECT N11 2 C10 C12 CONECT N8 3 C9 C6 HN8 CONECT C6 3 C2 N8 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C1 H3 CONECT C1 3 C2 C3 H1 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET TMG 21 HETNAM TMG 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE FORMUL TMG C10 H7 N3 S1 RESIDUE TMH 26 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 C10 CONECT C1 4 C2 C6 C7 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 C7 H5 CONECT C4 4 C3 C5 H41 H42 CONECT C7 4 C1 C5 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C2 H101 H102 H103 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TMH 26 HETNAM TMH (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE FORMUL TMH C10 H16 RESIDUE TMI 42 CONECT CBB 3 CBC CBA HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBA HBF CONECT CBA 3 CBB CBF CAA CONECT CAA 4 CBA NAB CCA HAA CONECT NAB 3 CAA CAF CAC CONECT CAF 3 NAB CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 2 CAE CAC CONECT CAC 3 NAB NAD HAC CONECT CCA 3 CAA CCB CCF CONECT CCB 3 CCA CCC HCB CONECT CCC 3 CCB CCD HCC CONECT CCF 3 CCA CCE HCF CONECT CCE 3 CCF CCD HCE CONECT CCD 3 CCC CCE CDA CONECT CDA 3 CCD CDB CDF CONECT CDB 3 CDA CDC HDB CONECT CDC 3 CDB CDD HDC CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDA CDE HDF CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF END HET TMI 42 HETSYN TMI BIFONAZOLE HETNAM TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE FORMUL TMI C22 H18 N2 RESIDUE TMJ 36 CONECT C1 4 C2 C5 H11A H12A CONECT C10 3 C12 C11 N2 CONECT C14 3 C13 C15 CL1 CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C11 H15 CONECT C12 3 C10 C13 H12 CONECT C11 3 C10 C15 H11 CONECT C6 3 C7 C5 H6 CONECT C4 3 C3 C9 C5 CONECT C2 4 C1 N1 H21 H22 CONECT C3 4 C4 N1 H31 H32 CONECT CL1 1 C14 CONECT N2 3 C10 S1 HN2 CONECT S1 4 N2 O2 O1 C8 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C8 3 S1 C9 C7 CONECT C9 3 C4 C8 H9 CONECT C7 3 C6 C8 H7 CONECT C5 3 C1 C6 C4 CONECT N1 3 C2 C3 HN1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HN1 1 N1 END HET TMJ 36 HETSYN TMJ 7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISO HETSYN 2 TMJ QUINOLINE HETNAM TMJ N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SUL HETNAM 2 TMJ FONAMIDE FORMUL TMJ C15 H15 Cl1 N2 O2 S1 RESIDUE TML 12 CONECT CM1 3HM11 HM12 HM13 CONECT CM2 3HM21 HM22 HM23 CONECT CM3 3HM31 HM32 HM33 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET TML 12 HETNAM TML METHYL PART OF N-TRIMETHYLLYSINE FORMUL TML C3 H9 RESIDUE TMM 21 CONECT C1 3 C2 C6 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C3A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C1A 3 C1 O1A O2A CONECT C3A 3 C3 O3A O4A CONECT C5A 3 C5 O5A O6A CONECT O1A 1 C1A CONECT O2A 2 C1A HO2 CONECT O3A 1 C3A CONECT O4A 2 C3A HO4 CONECT O5A 1 C5A CONECT O6A 2 C5A HO6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO2 1 O2A CONECT HO4 1 O4A CONECT HO6 1 O6A END HET TMM 21 HETNAM TMM 1,3,5-BENZENETRICARBOXYLIC ACID FORMUL TMM C9 H6 O6 RESIDUE TMN 19 CONECT C 4 C1 C2 C3 N CONECT C1 4 C O1 H11 H12 CONECT C2 4 C O2 H21 H22 CONECT C3 4 C O3 H31 H32 CONECT N 3 C HN1 HN2 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TMN 19 HETNAM TMN TRIS(HYDROXYMETHYL)AMINOMETHANE FORMUL TMN C4 H11 N1 O3 RESIDUE TMO 14 CONECT CAA 4 NAC HAA HAAA HAAB CONECT NAC 4 CAA CAD CAB OAE CONECT CAD 4 NAC HAD HADA HADB CONECT CAB 4 NAC HAB HABA HABB CONECT OAE 1 NAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET TMO 14 HETNAM TMO trimethylamine oxide FORMUL TMO C3 H9 N1 O1 RESIDUE TMP 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET TMP 36 HETNAM TMP THYMIDINE-5'-PHOSPHATE FORMUL TMP C10 H15 N2 O8 P1 RESIDUE TMQ 51 CONECT N1 3 C2 C3A HN CONECT C2 3 N1 N3 N24 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A N25 CONECT C3A 3 N1 C4A C8 CONECT C4A 3 C4 C3A C5 CONECT C5 3 C4A C6 C17 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3A C7 H8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 O19 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H16 CONECT C17 4 C5 H171 H172 H173 CONECT O18 2 C13 C21 CONECT O19 2 C14 C22 CONECT O20 2 C15 C23 CONECT C21 4 O18 H211 H212 H213 CONECT C22 4 O19 H221 H222 H223 CONECT C23 4 O20 H231 H232 H233 CONECT N24 3 C2 HN21 HN22 CONECT N25 3 C4 HN51 HN52 CONECT HN 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN21 1 N24 CONECT HN22 1 N24 CONECT HN51 1 N25 CONECT HN52 1 N25 END HET TMQ 51 HETNAM TMQ TRIMETREXATE FORMUL TMQ C19 H24 N5 O3 1+ RESIDUE TMR 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 S4 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT S4 2 C4 C7 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET TMR 25 HETNAM TMR 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE FORMUL TMR C7 H14 O3 S1 RESIDUE TMS 52 CONECT C1 3 C2 C3 HE2 CONECT O20 2 C20 C11 CONECT C20 4 O20 HGA HGB HGC CONECT O21 2 C21 C14 CONECT C21 4 O21 H1A H1B H1C CONECT O22 2 C22 C12 CONECT C22 4 O22 HFA HFB HFC CONECT C2 3 C1 C4 HE3 CONECT C3 3 C1 C5 C6 CONECT C4 3 C2 C7 C8 CONECT C5 3 C3 C9 HC4 CONECT C6 3 C3 C10 HC5 CONECT C7 3 C4 C11 HB6 CONECT C8 3 C4 C12 HB7 CONECT C9 3 C5 C13 HD8 CONECT C10 3 C6 C13 HD9 CONECT C11 3 O20 C7 C14 CONECT C12 3 O22 C8 C14 CONECT C13 3 C9 C10 C15 CONECT C14 3 O21 C11 C12 CONECT C15 3 C13 N1 O1 CONECT N1 3 C15 C16 H1 CONECT C16 4 N1 C17 HJB HJA CONECT O1 1 C15 CONECT C17 4 C16 C18 HKA HKB CONECT C18 4 C17 O2 HLB HLA CONECT O2 2 C18 HO2 CONECT HE2 1 C1 CONECT HGA 1 C20 CONECT HGB 1 C20 CONECT HGC 1 C20 CONECT H1A 1 C21 CONECT H1B 1 C21 CONECT H1C 1 C21 CONECT HFA 1 C22 CONECT HFB 1 C22 CONECT HFC 1 C22 CONECT HE3 1 C2 CONECT HC4 1 C5 CONECT HC5 1 C6 CONECT HB6 1 C7 CONECT HB7 1 C8 CONECT HD8 1 C9 CONECT HD9 1 C10 CONECT H1 1 N1 CONECT HJB 1 C16 CONECT HJA 1 C16 CONECT HKA 1 C17 CONECT HKB 1 C17 CONECT HLB 1 C18 CONECT HLA 1 C18 CONECT HO2 1 O2 END HET TMS 52 HETNAM TMS N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZ HETNAM 2 TMS AMIDE FORMUL TMS C21 H25 N1 O5 RESIDUE TMT 18 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 C8 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 H61 H62 H63 CONECT C7 4 N3 H71 H72 H73 CONECT C8 4 C4 H81 H82 H83 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET TMT 18 HETNAM TMT 2,3,4-TRIMETHYL-1,3-THIAZOLE FORMUL TMT C6 H10 N1 S1 1+ RESIDUE TMU 33 CONECT C1 3 S2 N3 N4 CONECT S2 2 C1 C5 CONECT N3 2 C1 C6 CONECT N4 3 C1 C7 HN4 CONECT C5 3 S2 C6 N8 CONECT C6 3 N3 C5 H6 CONECT C7 3 N4 N9 O10 CONECT N8 3 C5 O11 O12 CONECT N9 3 C7 C13 HN9 CONECT O10 1 C7 CONECT O11 1 N8 CONECT O12 1 N8 CONECT C13 4 N9 C14 H131 H132 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET TMU 33 HETNAM TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA FORMUL TMU C12 H12 N4 O4 S1 RESIDUE TMV 48 CONECT O2A 1 PA CONECT PA 4 O2A O1A O3A O7 CONECT O1A 2 PA H1 CONECT O3A 2 PA VB CONECT O4B 2 VB H4B CONECT O1B 2 VB H1B CONECT O3B 2 VB H3B CONECT O2B 2 VB H2B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 3 C6 C4 S1 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 H12 H13 H14 CONECT N3 3 C4 C2 C7' CONECT C2 3 N3 S1 H16 CONECT S1 2 C5 C2 CONECT C7' 4 N3 C5' H18 H19 CONECT C5' 3 C7' C4' C6' CONECT C4' 3 C5' N4' N3' CONECT N4' 3 C4' H20 H21 CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' H22 H23 H24 CONECT N1' 2 C2' C6' CONECT C6' 3 C5' N1' H25 CONECT H1 1 O1A CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H12 1 CM4 CONECT H13 1 CM4 CONECT H14 1 CM4 CONECT H16 1 C2 CONECT H18 1 C7' CONECT H19 1 C7' CONECT H20 1 N4' CONECT H21 1 N4' CONECT H22 1 CM2 CONECT H23 1 CM2 CONECT H24 1 CM2 CONECT H25 1 C6' CONECT H2B 1 O2B CONECT H1B 1 O1B CONECT H4B 1 O4B CONECT H3B 1 O3B END HET TMV 48 HETNAM TMV THIAMINE-PHOSPHOVANADATE FORMUL TMV C12 H21 N4 O8 P1 S1 V1 1+ RESIDUE TMX 35 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 4 C2 C7 C8 C9 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H16 H26 CONECT O6 2 C6 HO6 CONECT C7 4 N2 H17 H27 H37 CONECT C8 4 N2 H18 H28 H38 CONECT C9 4 N2 H19 H29 H39 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT HO6 1 O6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H37 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 END HET TMX 35 HETNAM TMX 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose FORMUL TMX C9 H20 N1 O5 1+ RESIDUE TMY 59 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 O28 CONECT C3 3 C2 C4 O29 CONECT C4 3 C3 C5 O30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C19 CONECT C13 4 C1 C14 H13 H13A CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C6 C20 O27 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT O27 1 C19 CONECT O28 2 C2 C31 CONECT O29 2 C3 C32 CONECT O30 2 C4 C33 CONECT C31 4 O28 H31 H31A H31B CONECT C32 4 O29 H32 H32A H32B CONECT C33 4 O30 H33 H33A H33B CONECT H5 1 C5 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H13A 1 C13 END HET TMY 59 HETNAM TMY ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate FORMUL TMY C21 H32 O6 RESIDUE TMZ 18 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 H2 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 C7 CONECT C5 3 S1 C4 C8 CONECT C6 4 N3 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET TMZ 18 HETNAM TMZ 3,4,5-TRIMETHYL-1,3-THIAZOLE FORMUL TMZ C6 H10 N1 S1 1+ RESIDUE TN1 23 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 HF CONECT C5 3 C4 C6 HE CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 HD1 HD2 CONECT C8 4 C7 C9 HC1 HC2 CONECT C9 4 C8 C10 HB1 HB2 CONECT C10 4 C1 C9 HA1 HA2 CONECT O11 2 C2 HH CONECT HG 1 C3 CONECT HF 1 C4 CONECT HE 1 C5 CONECT HD1 1 C7 CONECT HD2 1 C7 CONECT HC1 1 C8 CONECT HC2 1 C8 CONECT HB1 1 C9 CONECT HB2 1 C9 CONECT HA1 1 C10 CONECT HA2 1 C10 CONECT HH 1 O11 END HET TN1 23 HETNAM TN1 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL FORMUL TN1 C10 H12 O1 RESIDUE TN2 26 CONECT O19 1 N17 CONECT N17 3 O19 O18 C14 CONECT O18 1 N17 CONECT C14 3 N17 C13 C15 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 CL12 C10 CONECT CL12 1 C11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C10 H16 CONECT C10 3 C11 C16 O9 CONECT O9 2 C10 C6 CONECT C6 3 O9 C4 C7 CONECT C4 3 C6 O5 C3 CONECT O5 2 C4 HO5 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C3 C8 CL20 CONECT CL20 1 C2 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 END HET TN2 26 HETNAM TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL FORMUL TN2 C12 H7 Cl2 N1 O4 RESIDUE TN3 31 CONECT CL21 1 C14 CONECT C14 3CL21 C13 C7 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 O13 N20 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 4 N20 H121 H122 H123 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C14 C8 O9 CONECT O9 2 C7 C5 CONECT C5 3 O9 C6 C4 CONECT C6 3 C5 O8 C1 CONECT O8 2 C6 HO8 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL12 CONECT CL12 1 C2 CONECT H13 1 C13 CONECT H20 1 N20 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 END HET TN3 31 HETNAM TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMID HETNAM 2 TN3 E FORMUL TN3 C14 H11 Cl2 N1 O3 RESIDUE TN4 57 CONECT C1 4 C2 C6 C11 O11 CONECT C2 4 C1 C3 C21 H2 CONECT C3 4 C2 C4 O31 H3 CONECT C4 4 C3 C5 O41 H4 CONECT CL4 1 C44 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C11 4 C1 H11 H11A H11B CONECT O11 2 C1 HO11 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 H2A H2AA H2AB CONECT O2A 2 C21 C22 CONECT C2B 4 C25 H2B H2BA H2BB CONECT C2C 4 C25 H2C H2CA H2CB CONECT C31 4 O31 H31 H31A H31B CONECT O31 2 C3 C31 CONECT C41 3 O41 N42 O4A CONECT O41 2 C4 C41 CONECT N42 3 C41 C43 HN42 CONECT C43 3 N42 C44 O4B CONECT C44 4 CL4 C43 H44 H44A CONECT O4A 1 C41 CONECT O4B 1 C43 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO11 1 O11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2BB 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2CB 1 C2C CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN42 1 N42 CONECT H44 1 C44 CONECT H44A 1 C44 END HET TN4 57 HETSYN TN4 TNP-470 (Open form) HETNAM TN4 (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2 HETNAM 2 TN4 -methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl HETNAM 3 TN4 (chloroacetyl)carbamate FORMUL TN4 C19 H30 Cl1 N1 O6 RESIDUE TN5 26 CONECT CL13 1 C12 CONECT C12 3CL13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 O1 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 HO2 CONECT C7 3 C12 C8 H7 CONECT O1 2 C9 C1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 HN11 HN12 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL14 CONECT CL14 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 END HET TN5 26 HETNAM TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL FORMUL TN5 C12 H9 Cl2 N1 O2 RESIDUE TN6 21 CONECT C4 4 C3 H41C H42C H43C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 P C1 CONECT P 4 N O2 OD OXT CONECT O2 2 P H2 CONECT OD 1 P CONECT C1 4 N C2 H11C H12C CONECT C2 4 C1 H21C H22C H23C CONECT OXT 2 P HXT CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 O2 xxCONECT HXT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 END HET TN6 21 HETNAM TN6 diethylphosphoramidic acid FORMUL TN6 C4 H12 N1 O3 P1 RESIDUE TN7 21 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 O3 H11C H12C CONECT O3 2 C1 P CONECT P 4 O3 O2 N OXT CONECT O2 1 P CONECT N 3 P C3 HN1 CONECT C3 4 N C4 H31C H32C CONECT C4 4 C3 H41C H42C H43C CONECT OXT 2 P HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HN1 1 N xxCONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET TN7 21 HETNAM TN7 ethyl hydrogen ethylamidophosphate FORMUL TN7 C4 H12 N1 O3 P1 RESIDUE TNA 47 CONECT O8 1 C12 CONECT C12 3 O8 O7 C10 CONECT O7 2 C12 HO7 CONECT C10 4 C12 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C11 N3 H8 CONECT C11 3 C8 O6 O5 CONECT O6 1 C11 CONECT O5 2 C11 HO5 CONECT N3 3 C8 C7 HN3 CONECT C7 4 N3 C6 H7 H7A CONECT C6 4 C7 C4 H6 H6A CONECT C4 4 C6 C5 N2 H4 CONECT C5 3 C4 O3 O4 CONECT O3 2 C5 HO3 CONECT O4 1 C5 CONECT N2 3 C4 C3 HN2 CONECT C3 4 N2 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 C H1 CONECT N1 3 C1 HN1 HN1A CONECT C 3 C1 O2 O1 CONECT O2 2 C HO2 CONECT O1 1 C CONECT HO7 1 O7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 END HET TNA 47 HETSYN TNA thermonicotianamine HETNAM TNA N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carbo HETNAM 2 TNA xypropyl]-L-glutamic acid FORMUL TNA C13 H23 N3 O8 RESIDUE TNB 30 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 3 SG C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N2 3 C2 O21 O22 CONECT N4 3 C4 O41 O42 CONECT N6 3 C6 O61 O62 CONECT O21 1 N2 CONECT O22 1 N2 CONECT O41 1 N4 CONECT O42 1 N4 CONECT O61 1 N6 CONECT O62 1 N6 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 C3 CONECT H5 1 C5 END HET TNB 30 HETNAM TNB S-(2,3,6-TRINITROPHENYL)CYSTEINE FORMUL TNB C9 H8 N4 O8 S1 RESIDUE TNC 49 CONECT C2 3 C1 C3 C7 CONECT C1 3 C2 C6 HC1 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 O1 CONECT C3 3 C2 C4 C10 CONECT O1 2 C4 HO1 CONECT C8 3 C7 C9 C11 CONECT C7 3 C2 C8 HC7 CONECT C10 3 C3 C9 O2 CONECT C9 3 C8 C10 C14 CONECT O2 2 C10 HO2 CONECT C12 4 C11 C13 C15 HC12 CONECT C11 4 C8 C12 H111 H112 CONECT C14 3 C9 C13 O3 CONECT C13 3 C12 C14 C18 CONECT O3 2 C14 HO3 CONECT C15 4 C12 C16 N1 HC15 CONECT C16 3 C15 C17 O5 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 O4 CONECT O4 2 C18 HO4 CONECT C19 3 C17 N2 O6 CONECT O5 1 C16 CONECT N2 3 C19 HN21 HN22 CONECT O6 1 C19 CONECT N1 3 C15 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC7 1 C7 CONECT HO2 1 O2 CONECT HC12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT HC15 1 C15 CONECT HO4 1 O4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET TNC 49 HETSYN TNC DEHYDRATED SANCYCLINE HETNAM TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5- HETNAM 2 TNC TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE FORMUL TNC C21 H20 N2 O6 RESIDUE TND 73 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' C7B HN2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A C1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C1 4 N6A C9 C2 H1 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C2 4 C1 C3 H21 H22 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C10 C3 H41 H42 CONECT C7B 3 N2' O7B C6B CONECT O7B 1 C7B CONECT C6B 3 C7B C5B C1B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B O2M C3B CONECT O2M 2 C4B C2M CONECT C2M 4 O2M H2M1 H2M2 H2M3 CONECT C3B 3 C4B C2B H3B CONECT C1B 3 C6B C2B H1B CONECT C2B 3 C3B C1B O1M CONECT O1M 2 C2B C1M CONECT C1M 4 O1M H1M1 H1M2 H1M3 CONECT O5' 2 C5' HO5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5B 1 C5B CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO5' 1 O5' END HET TND 73 HETNAM TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAM HETNAM 2 TND IDO]-2'-DEOXY-ADENOSINE FORMUL TND C29 H32 N6 O6 RESIDUE TNE 23 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET TNE 23 HETSYN TNE TROPINONE HETNAM TNE 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE FORMUL TNE C8 H13 N1 O1 RESIDUE TNF 19 CONECT C1 3 C2 O1 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT N2 3 C2 O21 O22 CONECT O1 2 C1 H1 CONECT O21 1 N2 CONECT O22 1 N2 CONECT O41 1 N4 CONECT C6 3 C1 C5 N6 CONECT C5 3 C4 C6 H5 CONECT O42 1 N4 CONECT N6 3 C6 O61 O62 CONECT O61 1 N6 CONECT O62 1 N6 CONECT H3 1 C3 CONECT H1 1 O1 CONECT H5 1 C5 END HET TNF 19 HETSYN TNF 2,4,6-TRINITROPHENOL HETNAM TNF PICRIC ACID FORMUL TNF C6 H3 N3 O7 RESIDUE TNG 20 CONECT O9 1 N3 CONECT N3 3 O9 O8 O7 CONECT O8 1 N3 CONECT O7 2 N3 C3 CONECT C3 4 O7 C2 H1 H2 CONECT C2 4 C3 O4 C1 H3 CONECT O4 2 C2 N2 CONECT N2 3 O4 O6 O5 CONECT O6 1 N2 CONECT O5 1 N2 CONECT C1 4 C2 O3 H4 H5 CONECT O3 2 C1 N1 CONECT N1 3 O3 O2 O1 CONECT O2 1 N1 CONECT O1 1 N1 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 C1 END HET TNG 20 HETSYN TNG nitroglycerin HETNAM TNG propane-1,2,3-triyl trinitrate FORMUL TNG C3 H5 N3 O9 RESIDUE TNK 51 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N8 C12 C13 CONECT N8 3 C7 C9 C17 CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 H131 H132 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 N8 O17 H171 H172 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TNK 51 HETNAM TNK 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL FORMUL TNK C22 H24 N2 O3 RESIDUE TNL 21 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 O61 O62 CONECT O61 1 N6 CONECT O62 1 N6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 END HET TNL 21 HETSYN TNL TNT HETNAM TNL 2,4,6-TRINITROTOLUENE FORMUL TNL C7 H5 N3 O6 RESIDUE TNM 38 CONECT PA 4 O1A O2A O3A C9' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT C9' 4 PA O9' H9' H9'A CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6' H6'A CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B xxCONECT HO3B 1 O3B CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 END HET TNM 38 HETSYN TNM Tenofovir-monophosphate, PMPA-monophosphate HETNAM TNM [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosph HETNAM 2 TNM onooxy-phosphinic acid FORMUL TNM C9 H15 N5 O7 P2 RESIDUE TNP 38 CONECT N1 2 C2 C12 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C13 C16 CONECT C6 3 C5 C14 C17 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 C11 C19 CONECT C11 3 N10 C12 C14 CONECT C12 3 N1 C11 C13 CONECT C13 3 C4 C5 C12 CONECT C14 3 C6 C7 C11 CONECT C15 4 C3 H151 H152 H153 CONECT C16 4 C5 H161 H162 H163 CONECT C17 4 C6 H171 H172 H173 CONECT C18 4 C8 H181 H182 H183 CONECT C19 4 N10 H191 H192 H193 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TNP 38 HETNAM TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM FORMUL TNP C17 H19 N2 1+ RESIDUE TNR 41 CONECT OXT 2 C HB CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HCA CONECT N 3 CA H H2 CONECT CB 4 CA O1 HB2 HB3 CONECT O1 2 CB C1 CONECT C1 4 O1 C2 O5 HC1 CONECT C2 4 C1 N2 C3 HC2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 HC81 HC82 HC83 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HB 1 OXT CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET TNR 41 HETNAM TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERI HETNAM 2 TNR NE FORMUL TNR C11 H20 N2 O8 RESIDUE TNS 48 CONECT O22 1 C20 CONECT C20 3 O22 O21 C19 CONECT O21 2 C20 HO21 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C16 C23 C14 CONECT C23 4 N15 H231 H232 H233 CONECT C14 3 N15 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C14 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C8 CONECT C8 3 C11 C7 H8 CONECT C7 3 C8 C3 H7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N24 CONECT C1 3 C2 C6 H1 CONECT N24 3 C6 O26 O25 CONECT O26 1 N24 CONECT O25 1 N24 CONECT HO21 1 O21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET TNS 48 HETSYN TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO] HETSYN 2 TNS PENTANOIC ACID HETNAM TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANO HETNAM 2 TNS IC ACID FORMUL TNS C20 H22 N2 O4 RESIDUE TNT 43 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN2 HN3 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 2 C7' HN'1 CONECT N2' 3 C7' HN'2 HN'3 CONECT CA 4 O1 CB HA1 HA2 CONECT O1 2 C1 CA CONECT CB 4 CA CA' HB1 HB2 CONECT CA' 4 CB O1' HA'1 HA'2 CONECT O1' 2 C1' CA' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN'1 1 N1' CONECT HN'2 1 N2' CONECT HN'3 1 N2' CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA'1 1 CA' CONECT HA'2 1 CA' END HET TNT 43 HETNAM TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE FORMUL TNT C17 H20 N4 O2 RESIDUE TNV 43 CONECT PA 4 O1A O2A O3A C9' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C9' 4 PA O9' H9'1 H9'2 CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6'1 H6'2 CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B xxCONECT H2G 1 O2G xxCONECT H3G 1 O3G CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7' 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET TNV 43 HETSYN TNV TENOFOVIR-DIPHOSPHATE HETNAM TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHO HETNAM 2 TNV SPHATE FORMUL TNV C9 H16 N5 O10 P3 RESIDUE TNY 44 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 O5 OG1 H1 CONECT C2 4 C1 N2 C3 H9 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 C1 CB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H9 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET TNY 44 HETNAM TNY (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydr HETNAM 2 TNY oxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-am HETNAM 3 TNY inobutanoic acid (non-preferred name) FORMUL TNY C12 H22 N2 O8 RESIDUE TO1 34 CONECT C 4 N O C9 H CONECT N 3 C C2 C7 CONECT O 2 C C11 CONECT C2 3 N N2 C5 CONECT N2 2 C2 C3 CONECT O2 2 C9 HO2 CONECT C3 3 N2 N3 H3 CONECT N3 2 C3 C4 CONECT O3 2 C10 HO3 CONECT C4 3 N3 C5 N5 CONECT N4 1 C8 CONECT O4 2 C12 HO4 CONECT C5 3 C2 C4 C6 CONECT N5 3 C4 HN5 HN5A CONECT C6 3 C5 C7 C8 CONECT C7 3 N C6 H7 CONECT C8 2 N4 C6 CONECT C9 4 C O2 C10 H9 CONECT C10 4 O3 C9 C11 H10 CONECT C11 4 O C10 C12 H11 CONECT C12 4 O4 C11 H12 H12A CONECT H 1 C CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET TO1 34 HETSYN TO1 TOYOCAMYCIN HETNAM TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrim HETNAM 2 TO1 idine-5-carbonitrile FORMUL TO1 C12 H13 N5 O4 RESIDUE TO2 46 CONECT CAA 4 OAN HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 OAP HAC HACA HACB CONECT OAD 2 CAM HOAD CONECT OAE 2 CAW HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAR HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAR CAU HAL CONECT CAM 4 OAD CAX HAM HAMA CONECT OAN 2 CAA CAS CONECT OAO 2 CAB CAT CONECT OAP 2 CAC CAU CONECT OAQ 2 CAV CAX CONECT CAR 3 CAJ CAL CAW CONECT CAS 3 CAH OAN CAV CONECT CAT 3 CAK OAO CAU CONECT CAU 3 CAL OAP CAT CONECT CAV 3 CAI OAQ CAS CONECT CAW 4 OAE CAR CAX HAW CONECT CAX 4 CAM OAQ CAW HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAW 1 CAW CONECT HAX 1 CAX END HET TO2 46 HETNAM TO2 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)pro HETNAM 2 TO2 pane-1,3-diol FORMUL TO2 C18 H22 O6 RESIDUE TOA 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET TOA 26 HETNAM TOA 3-DEOXY-3-AMINO GLUCOSE FORMUL TOA C6 H14 N1 O5 1+ RESIDUE TOB 26 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 HN11 HN12 HN13 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TOB 26 HETNAM TOB 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE FORMUL TOB C6 H16 N2 O2 2+ RESIDUE TOC 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N6 H61 H62 CONECT N2 4 C2 HN21 HN22 HN23 CONECT N6 4 C6 HN61 HN62 HN63 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET TOC 27 HETNAM TOC 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE FORMUL TOC C6 H16 N2 O3 2+ RESIDUE TOE 27 CONECT O2' 2 CA' H1 CONECT CA' 4 O2' CB' H2 H3 CONECT CB' 4 CA' OC' H4 H5 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' H6 H7 CONECT CE' 4 CD' OF' H8 H9 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' H10 H11 CONECT CH' 4 CG' OI' H12 H13 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' H14 H15 H16 CONECT H1 1 O2' CONECT H2 1 CA' CONECT H3 1 CA' CONECT H4 1 CB' CONECT H5 1 CB' CONECT H6 1 CD' CONECT H7 1 CD' CONECT H8 1 CE' CONECT H9 1 CE' CONECT H10 1 CG' CONECT H11 1 CG' CONECT H12 1 CH' CONECT H13 1 CH' CONECT H14 1 CK' CONECT H15 1 CK' CONECT H16 1 CK' END HET TOE 27 HETNAM TOE 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL FORMUL TOE C7 H16 O4 RESIDUE TOF 21 CONECT C1 3 O1 C2 N10 CONECT O1 1 C1 CONECT C2 3 C1 N3 C7 CONECT O2 1 C9 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 N5 C7 C11 CONECT C7 3 C2 N6 N8 CONECT N8 2 C7 C9 CONECT C9 3 O2 N8 N10 CONECT N10 3 C1 C9 C12 CONECT C11 4 N6 H11 H11A H11B CONECT C12 4 N10 H12 H12A H12B CONECT H4 1 C4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET TOF 21 HETSYN TOF Toxoflavin HETNAM TOF 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-d HETNAM 2 TOF ione FORMUL TOF C7 H7 N5 O2 RESIDUE TOH 22 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 HO11 CONECT O10 1 C10 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C1 H71 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 HO2 CONECT HO11 1 O11 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 END HET TOH 22 HETNAM TOH (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID FORMUL TOH C10 H8 O4 RESIDUE TOK 61 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 N48 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT N48 3 C17 C49 C52 CONECT C49 3 N48 C50 C53 CONECT C50 3 C49 N51 C56 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT C53 3 C49 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C50 C55 H56 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H15A 1 C15 END HET TOK 61 HETNAM TOK (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16- HETNAM 2 TOK dien-3-ol FORMUL TOK C26 H32 N2 O1 RESIDUE TOL 38 CONECT C1 4 F1 F2 F3 C2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 O1 C5 CONECT O1 2 C3 C4 CONECT C4 4 O1 H41 H42 H43 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C7 C11 CONECT C13 3 C8 S1 N1 CONECT S1 1 C13 CONECT N1 3 C13 C14 C15 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 C16 H151 H152 CONECT C16 3 C15 O2 O3 CONECT O2 1 C16 CONECT O3 2 C16 HO3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO3 1 O3 END HET TOL 38 HETNAM TOL TOLRESTAT FORMUL TOL C16 H14 F3 N1 O3 S1 RESIDUE TOM 25 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 HO11 CONECT O10 1 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 C11 CONECT C11 4 O2 H111 H112 H113 CONECT HO11 1 O11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET TOM 25 HETNAM TOM 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID FORMUL TOM C11 H10 O4 RESIDUE TON 51 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 C16 CONECT O1 2 C15 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT C16 3 C15 C17 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C5 CONECT C5 4 C18 C8 C7 C6 CONECT C8 4 C5 H81 H82 H83 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 C9 H61 H62 CONECT C9 4 C6 C12 C11 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TON 51 HETNAM TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANO HETNAM 2 TON L FORMUL TON C18 H30 O3 RESIDUE TOP 39 CONECT C1 3 N2 C8 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N5 CONECT N4 3 C3 HN41 HN42 CONECT N5 2 C3 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C6 HN71 HN72 CONECT C8 3 C1 C6 C9 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C18 3 C15 O19 C21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C21 3 C10 C18 H21 CONECT H1 1 C1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 END HET TOP 39 HETNAM TOP TRIMETHOPRIM FORMUL TOP C14 H18 N4 O3 RESIDUE TOQ 29 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT O6 2 CH2 HO6 CONECT O7 2 CZ2 HO7 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 O6 CZ2 CZ3 CONECT CZ2 3 O7 CE2 CH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HNE1 1 NE1 CONECT HXT 1 OXT END HET TOQ 29 HETNAM TOQ 6,7-dihydroxy-L-tryptophan FORMUL TOQ C11 H12 N2 O4 RESIDUE TOR 43 CONECT CAT 4 CAU HAT HATA HATB CONECT CAU 4 CAT CAV OAR OAQ CONECT CAV 4 CAU HAV HAVA HAVB CONECT OAR 2 CAU CAL CONECT OAQ 2 CAU CAK CONECT CAK 4 OAQ CAG CAL HAK CONECT CAG 4 CAK OAF CAB HAG CONECT OAF 2 CAG CAE CONECT CAE 4 OAF CAD CAJ OAA CONECT CAD 4 CAE HAD HADA HADB CONECT CAJ 4 CAE HAJ HAJA HAJB CONECT OAA 2 CAE CAB CONECT CAB 4 CAG OAA CAC HAB CONECT CAC 4 CAB OAH HAC HACA CONECT OAH 2 CAC CAL CONECT CAL 4 OAR CAK OAH CAM CONECT CAM 4 CAL OAN HAM HAMA CONECT OAN 2 CAM SAO CONECT SAO 4 OAN OAS OAI NAP CONECT OAS 1 SAO CONECT OAI 1 SAO CONECT NAP 3 SAO HNAP HNAA CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAP 1 NAP CONECT HNAA 1 NAP END HET TOR 43 HETSYN TOR topiramate HETNAM TOR [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bi HETNAM 2 TOR s[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamat HETNAM 3 TOR e FORMUL TOR C12 H21 N1 O8 S1 RESIDUE TOS 18 CONECT S 3 O1S O2S C1 CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C4 H1 H2A H3A CONECT HOS2 1 O2S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C END HET TOS 18 HETNAM TOS P-SULFINOTOLUENE FORMUL TOS C7 H8 O2 S1 RESIDUE TOT 115 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT N5 3 C6 C7 C11 CONECT C6 4 N5 H61 H62 H63 CONECT C7 3 N5 C8 S9 CONECT C8 3 C7 C18 H8 CONECT S9 2 C7 C10 CONECT C10 3 C1 S9 C11 CONECT C11 3 C4 N5 C10 CONECT C12 3 C13 C17 N21 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 3 C12 C20 C22 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 4 C24 C26 C28 C29 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 C56 H271 H272 CONECT C28 4 N25 H281 H282 H283 CONECT C29 4 N25 H291 H292 H293 CONECT C31 3 C32 C40 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C41 H34 CONECT N35 3 C36 C37 C41 CONECT C36 4 N35 H361 H362 H363 CONECT C37 3 N35 C38 S39 CONECT C38 3 C37 C48 H38 CONECT S39 2 C37 C40 CONECT C40 3 C31 S39 C41 CONECT C41 3 C34 N35 C40 CONECT C42 3 C43 C47 N51 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 C48 CONECT C48 3 C38 C47 C49 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 N51 H50 CONECT N51 3 C42 C50 C52 CONECT C52 4 N51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 N55 H541 H542 CONECT N55 4 C54 C56 C58 C59 CONECT C56 4 C27 N55 H561 H562 CONECT C58 4 N55 H581 H582 H583 CONECT C59 4 N55 H591 H592 H593 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 END HET TOT 115 HETNAM TOT 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS- HETNAM 2 TOT 4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDE HETNAM 3 TOT NE)-QUINOLINIUM FORMUL TOT C49 H58 N6 S2 4+ RESIDUE TOU 8 CONECT C 3 S N1 N2 CONECT S 1 C CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TOU 8 HETNAM TOU THIOUREA FORMUL TOU C1 H4 N2 S1 RESIDUE TOX 29 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H7 CONECT NE1 3 CD1 CE2 O1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 H8 CONECT CZ3 3 CE3 CH2 H9 CONECT CH2 3 CZ3 CZ2 H10 CONECT CZ2 3 CE2 CH2 H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 2 O1 H13 CONECT O1 2 NE1 O2 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CD1 CONECT H8 1 CE3 CONECT H9 1 CZ3 CONECT H10 1 CH2 CONECT H11 1 CZ2 CONECT H13 1 O2 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET TOX 29 HETNAM TOX 1-hydroperoxy-L-tryptophan FORMUL TOX C11 H12 N2 O4 RESIDUE TOY 69 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN22 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H41O CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 HN61 HN62 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 HN11 HN12 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 HN1 HN2 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H52O CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H23O CONECT C33 4 C23 N33 C43 H33 CONECT N33 3 C33 HN31 HN32 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 H43O CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 H63O CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H41 1 C41 CONECT H41O 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN61 1 N61 CONECT HN62 1 N61 CONECT H12 1 C12 CONECT HN11 1 N12 CONECT HN12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT HN1 1 N32 CONECT HN2 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H52O 1 O52 CONECT H62 1 C62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H23O 1 O23 CONECT H33 1 C33 CONECT HN31 1 N33 CONECT HN32 1 N33 CONECT H43 1 C43 CONECT H43O 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H63O 1 O63 END HET TOY 69 HETSYN TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDRO HETSYN 2 TOY XY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6 HETSYN 3 TOY -HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL HETNAM TOY TOBRAMYCIN FORMUL TOY C18 H37 N5 O9 RESIDUE TP0 44 CONECT N1 3 C14 C19 C20 CONECT C3 3 C6 C7 C8 CONECT C4 3 C6 C10 C21 CONECT C5 3 C7 C11 C22 CONECT C6 3 C3 C4 C12 CONECT C7 3 C3 C5 C13 CONECT C8 3 C3 C29 H8 CONECT C10 3 C4 C15 H10 CONECT C11 3 C5 C16 H11 CONECT C12 3 C6 C17 H12 CONECT C13 3 C7 C18 H13 CONECT C14 4 N1 C29 H14 H14A CONECT C15 3 C10 C17 H15 CONECT C16 3 C11 C18 H16 CONECT C17 3 C12 C15 H17 CONECT C18 3 C13 C16 H18 CONECT C19 4 N1 H19 H19A H19B CONECT C20 4 N1 H20 H20A H20B CONECT C21 4 C4 C22 H21 H21A CONECT C22 4 C5 C21 H22 H22A CONECT C29 4 C8 C14 H29 H29A CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H29 1 C29 CONECT H29A 1 C29 END HET TP0 44 HETSYN TP0 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N HETSYN 2 TP0 ,N-dimethylpropan-1-amine HETNAM TP0 Amitriptyline FORMUL TP0 C20 H23 N1 RESIDUE TP1 39 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET TP1 39 HETNAM TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE FORMUL TP1 C12 H18 N4 O5 RESIDUE TP2 41 CONECT S1 2 C2 HS1 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 4 C2 N4 HC31 HC32 CONECT N4 3 C3 C5 HN41 CONECT C5 3 N4 C6 O21 CONECT C6 4 C5 N7 C20 HC61 CONECT N7 3 C6 S8 C18 CONECT S8 4 N7 C9 O16 O17 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT C15 4 C12 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C6 C19 H201 H202 CONECT O21 1 C5 CONECT HS1 1 S1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN41 1 N4 CONECT HC61 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET TP2 41 HETNAM TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL FORMUL TP2 C14 H20 N2 O3 S2 RESIDUE TP3 49 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 HC41 CONECT C5 4 C1 C4 HC51 HC52 CONECT C6 3 C4 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO81 CONECT S9 4 N3 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C10 C16 H171 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H271 CONECT O28 2 C23 H281 CONECT O29 1 C23 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HO81 1 O8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 O27 CONECT H281 1 O28 END HET TP3 49 HETSYN TP3 SP-722 HETNAM TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE FORMUL TP3 C17 H20 N2 O9 S1 RESIDUE TP4 59 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 HC41 CONECT C5 4 C1 C4 HC51 HC52 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C30 HN81 CONECT S9 4 N3 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C10 C16 H171 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H271 CONECT O28 2 C23 H281 CONECT O29 1 C23 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 H331 CONECT O34 1 C32 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN81 1 N8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 O27 CONECT H281 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 O33 END HET TP4 59 HETSYN TP4 SP-876 HETNAM TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROL HETNAM 2 TP4 INYL]-3-AMINO-PROPANOIC ACID FORMUL TP4 C20 H25 N3 O10 S1 RESIDUE TP5 14 CONECT C4 3 S1 C1 HC4 CONECT S1 2 C4 C5 CONECT C5 3 S1 C3 HC5 CONECT C3 3 C5 C1 HC3 CONECT C1 3 C4 C3 C2 CONECT C2 3 C1 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET TP5 14 HETNAM TP5 THIOPHENE-3-CARBOXIMIDAMIDE FORMUL TP5 C5 H6 N2 S1 RESIDUE TP6 56 CONECT O2P 2 P H2P CONECT P 4 O2P O3P O1P O27 CONECT O3P 2 P H3P CONECT O1P 1 P CONECT O27 2 P C19 CONECT C19 4 O27 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 HA CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HA 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET TP6 56 HETNAM TP6 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) HETNAM 2 TP6 1-PHOSPHATE FORMUL TP6 C15 H25 N4 O11 P1 RESIDUE TP7 45 CONECT N 3 CA C1 HN CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P CB CONECT CB 4 O4P CA CG HB CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N CB C HA CONECT CG 4 CB HG1 HG2 HG3 CONECT O1 2 C1 HO1 CONECT C1 4 N O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S7 H71 H72 CONECT S7 2 C7 HS7 CONECT HN 1 N xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HB 1 CB CONECT HXT 1 OXT CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HS7 1 S7 END HET TP7 45 HETNAM TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)THREONIN HETNAM 2 TP7 E ESTER FORMUL TP7 C11 H24 N1 O7 P1 S1 RESIDUE TP8 56 CONECT C8 3 C2 C9 O8 CONECT C5 3 C4 C6 S1 CONECT C4 3 C5 N3 CM4 CONECT N3 3 C4 C2 C7, CONECT C2 3 C8 N3 S1 CONECT C6 4 C5 C7 H61 H62 CONECT O3C 1 PC CONECT PC 4 O3C O1C O2C O10 CONECT O1C 1 PC CONECT O2C 2 PC H2C CONECT O10 2 PC C10 CONECT C10 4 O10 C9 H101 H102 CONECT C9 3 C8 C10 H9 CONECT O8 2 C8 HO8 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 4 C7, C4, C6, H5, CONECT C4, 3 C5, N4, N3, CONECT N4, 2 C4, H4, CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT CM4 4 C4 HM41 HM42 HM43 CONECT S1 2 C5 C2 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 1 PB CONECT O1B 2 PB H1B CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 xxCONECT H2C 1 O2C CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT H1B 1 O1B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H5, 1 C5, CONECT H6, 1 C6, CONECT H4, 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET TP8 56 HETSYN TP8 PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE HETNAM TP8 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1 HETNAM 2 TP8 Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4 HETNAM 3 TP8 -IMINO-2-METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-MET HETNAM 4 TP8 HYL-1,3-THIAZOL-3-IUM FORMUL TP8 C15 H21 N4 O12 P3 S1 2- RESIDUE TP9 43 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT S1 2 C5 HS1 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 1 PB xxCONECT H1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S1 CONECT HN3 1 N3 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET TP9 43 HETNAM TP9 (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}- HETNAM 2 TP9 3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE FORMUL TP9 C11 H18 N4 O7 P2 S1 2- RESIDUE TPA 22 CONECT C1 4 C2 C3 N H1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C1 C2 H31 H32 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 4 C1 HN1 HN2 HN3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET TPA 22 HETNAM TPA TRANS-2-PHENYLCYCLOPROPYLAMINE FORMUL TPA C9 H12 N1 1+ RESIDUE TPB 44 CONECT C1 3 N7 C2 C6 CONECT N7 3 C1 C8 HN7 CONECT C2 3 C1 C21 C3 CONECT C21 4 C2 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C41 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C61 CONECT C61 4 C6 H611 H612 H613 CONECT C8 3 N7 N1 C7 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N3 CONECT N5 3 C9 C11 HN5 CONECT N3 2 C9 C10 CONECT C10 3 N3 C7 H10 CONECT C7 3 C8 C10 H7 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT C41 4 C4 H411 H412 H413 CONECT HN7 1 N7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET TPB 44 HETNAM TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO] HETNAM 2 TPB -BENZONITRILE FORMUL TPB C20 H19 N5 RESIDUE TPC 34 CONECT S5' 2 C5' P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' H3' CONECT P 4 S5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT OP3 2 P HO3P CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT H3' 1 O3' xxCONECT HO2P 1 OP2 xxCONECT HO3P 1 OP3 END HET TPC 34 HETNAM TPC 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID FORMUL TPC C9 H14 N3 O6 P1 S1 RESIDUE TPD 29 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT S14 2 C10 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET TPD 29 HETNAM TPD N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE FORMUL TPD C9 H10 N2 O4 S4 RESIDUE TPE 56 CONECT C1B 3 C2B C6B O3B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HPA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HPB2 CONECT O3B 2 C1B PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CR CONECT CR 3 O3' OR CHR CONECT OR 1 CR CONECT CHR 4 CR HHR3 HHR2 HHR1 CONECT C2' 4 C3' C1' H2'2 H2'1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C6 3 N1 C5 H6 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B xxCONECT HPA2 1 O2A xxCONECT HPB2 1 O2B CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HHR3 1 CHR CONECT HHR2 1 CHR CONECT HHR1 1 CHR CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H6 1 C6 END HET TPE 56 HETNAM TPE 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER) FORMUL TPE C18 H22 N2 O12 P2 RESIDUE TPF 34 CONECT O 2 C1 HO CONECT C1 4 O C2 C5 C8 CONECT C2 4 C1 N1 HC21 HC22 CONECT C5 4 C1 N4 HC51 HC52 CONECT C8 3 C1 C9 C13 CONECT N1 3 C2 C3 N3 CONECT C3 3 N1 N2 HC3 CONECT N3 2 N1 C4 CONECT N2 2 C3 C4 CONECT C4 3 N3 N2 HC4 CONECT N4 3 C5 C6 N6 CONECT C6 3 N4 N5 HC6 CONECT N6 2 N4 C7 CONECT N5 2 C6 C7 CONECT C7 3 N6 N5 HC7 CONECT C9 3 C8 C10 HC9 CONECT C13 3 C8 C12 F2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C13 C11 H12 CONECT F2 1 C13 CONECT HO 1 O CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET TPF 34 HETSYN TPF FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4 HETSYN 2 TPF -TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZ HETSYN 3 TPF OR; TRIFLUCAN; BIOZOLENE HETNAM TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PRO HETNAM 2 TPF PAN-2-OL FORMUL TPF C13 H12 F2 N6 O1 RESIDUE TPG 89 CONECT OBB 1 CBF CONECT CBF 3 OBB NBE CBG CONECT NBE 3 CBF CBM HBE CONECT CBM 3 NBE NBV NBN CONECT NBV 3 CBM CBZ CBW CONECT CBZ 4 NBV HBZ1 HBZ2 HBZ3 CONECT CBW 4 NBV HBW1 HBW2 HBW3 CONECT NBN 2 CBM CBO CONECT CBO 3 NBN CBG NBP CONECT CBG 3 CBF CBO NBH CONECT NBH 3 CBG CBC CBI CONECT CBC 4 NBH HBC1 HBC2 HBC3 CONECT CBI 4 NBH NBP HBI1 HBI2 CONECT NBP 3 CBO CBI CBQ CONECT CBQ 4 NBP OBR CBX HBQ CONECT OBR 2 CBQ CBS CONECT CBX 4 CBQ OCA CBY HBX CONECT OCA 2 CBX HCA CONECT CBY 4 CBX OCB CBS HBY CONECT OCB 2 CBY HCB CONECT CBS 4 OBR CBY CBT HBS CONECT CBT 4 CBS OBU HBT1 HBT2 CONECT OBU 2 CBT PBK CONECT PBK 4 OBU OBL OBJ OBD CONECT OBL 1 PBK CONECT OBJ 2 PBK HBJ CONECT OBD 2 PBK PAZ CONECT PAZ 4 OBD OBA OAY OAX CONECT OBA 1 PAZ CONECT OAY 2 PAZ HAY CONECT OAX 2 PAZ PAT CONECT PAT 4 OAX OAU OAS O5' CONECT OAU 1 PAT CONECT OAS 2 PAT HAS CONECT O5' 2 PAT C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HBE 1 NBE CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBW3 1 CBW CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBQ 1 CBQ CONECT HBX 1 CBX CONECT HCA 1 OCA CONECT HBY 1 CBY CONECT HCB 1 OCB CONECT HBS 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT xxCONECT HBJ 1 OBJ xxCONECT HAY 1 OAY xxCONECT HAS 1 OAS CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET TPG 89 HETNAM TPG 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE FORMUL TPG C23 H35 N10 O18 P3 RESIDUE TPH 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O1 O2 HC CONECT O1 2 C HO1 CONECT O2 2 C HO2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET TPH 25 HETNAM TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP FORMUL TPH C9 H13 N1 O2 RESIDUE TPI 46 CONECT P 4 O1 O2 O3 C1 CONECT O1 2 P HO11 CONECT O2 2 P HO21 CONECT O3 1 P CONECT C1 4 P F1 F2 C3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C3 C10 H21 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C11 H51 CONECT C6 3 C7 C11 H61 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C2 C9 C11 CONECT C11 3 C5 C6 C10 CONECT C12 3 C7 O4 N1 CONECT O4 1 C12 CONECT N1 3 C12 C13 HN11 CONECT C13 4 N1 C14 C15 H131 CONECT C14 3 C13 N2 O5 CONECT N2 3 C14 HN21 HN22 CONECT O5 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O6 O7 CONECT O6 1 C17 CONECT O7 2 C17 HO71 xxCONECT HO11 1 O1 xxCONECT HO21 1 O2 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HN11 1 N1 CONECT H131 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO71 1 O7 END HET TPI 46 HETNAM TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALE HETNAM 2 TPI NE-2-CARBONYL]-AMINO}-BUTYRIC ACID FORMUL TPI C17 H17 F2 N2 O7 P1 RESIDUE TPJ 29 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG C16 N HD2 CONECT C16 4 CD C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT N 3 CA CD H CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET TPJ 29 HETNAM TPJ (5R)-5-tert-butyl-L-proline FORMUL TPJ C9 H17 N1 O2 RESIDUE TPK 22 CONECT C 4 O C3 CA H1 CONECT O 2 C HO CONECT C3 4 C O4 H3 H3A CONECT O4 2 C3 HO4 CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N HD2 HD3 CONECT N 3 CA CD H CONECT H1 1 C CONECT HO 1 O CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N END HET TPK 22 HETNAM TPK (1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol FORMUL TPK C6 H13 N1 O2 RESIDUE TPL 28 CONECT N 3 CA H H2 CONECT CA 4 N CB1 C HA CONECT CB1 4 CA CG HB1 HB2 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ3 CZ2 HH2 CONECT C 4 CA OXT HC1 HC2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HC1 1 C CONECT HC2 1 C CONECT HXT 1 OXT END HET TPL 28 HETSYN TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL HETNAM TPL TRYPTOPHANOL FORMUL TPL C11 H14 N2 O1 RESIDUE TPM 33 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C5 3 C6 C4 HC51 CONECT C6 3 C1 C5 HC61 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 N2 HC71 HC72 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C7 C8 HN21 CONECT C8 3 N2 N3 C9 CONECT N3 3 C8 C12 HN31 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N3 C11 H121 H122 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN31 1 N3 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET TPM 33 HETNAM TPM 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM FORMUL TPM C12 H18 N3 1+ RESIDUE TPN 37 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET TPN 37 HETNAM TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE FORMUL TPN C11 H17 N4 O5 1+ RESIDUE TPO 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HXT 1 OXT END HET TPO 22 HETSYN TPO PHOSPHONOTHREONINE HETNAM TPO PHOSPHOTHREONINE FORMUL TPO C4 H10 N1 O6 P1 RESIDUE TPP 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET TPP 45 HETNAM TPP THIAMINE DIPHOSPHATE FORMUL TPP C12 H19 N4 O7 P2 S1 1+ RESIDUE TPQ 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA C1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 END HET TPQ 24 HETSYN TPQ 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE; HETSYN 2 TPQ 2,4,5-TRIHYDROXYPHENYLALANINE QUINONE; TOPA QUINONE HETNAM TPQ 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE FORMUL TPQ C9 H9 N1 O5 RESIDUE TPR 33 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C1 C5 HC6 CONECT C7 4 C2 HC71 HC72 HC73 CONECT S8 4 C5 O9 O10 N CONECT O9 1 S8 CONECT O10 1 S8 CONECT N 3 S8 CD CA CONECT CD 4 N CG HCD1 HCD2 CONECT CG 4 CD CB HCG1 HCG2 CONECT CB 4 CG CA HCB1 HCB2 CONECT CA 4 N CB C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HXT 1 OXT END HET TPR 33 HETNAM TPR TOSYL-D-PROLINE FORMUL TPR C12 H15 N1 O4 S1 RESIDUE TPS 40 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H41N H42N CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H41N 1 N4A CONECT H42N 1 N4A CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A xxCONECT HO2 1 O2 xxCONECT HO3 1 O3 END HET TPS 40 HETNAM TPS THIAMIN PHOSPHATE FORMUL TPS C12 H18 N4 O4 P1 S1 1+ RESIDUE TPT 31 CONECT PT1 4 N1 N2 N3 CL1 CONECT N1 3 PT1 C1 C5 CONECT N2 3 PT1 C6 C10 CONECT N3 3 PT1 C11 C15 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 C11 CONECT C11 3 N3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT CL1 1 PT1 END HET TPT 31 HETNAM TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride FORMUL TPT C15 H11 Cl1 N3 Pt1 1+ RESIDUE TPU 44 CONECT O23 2 P2 H23 CONECT P2 4 O23 O22 O21 O11 CONECT O22 2 P2 H22 CONECT O21 1 P2 CONECT O11 2 P2 P1 CONECT P1 4 O11 O12 O13 O5G CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT O5G 2 P1 C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 N1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N1 2 C5 N2 CONECT N2 2 N1 N3 CONECT N3 3 C4 N2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 xxCONECT H23 1 O23 xxCONECT H22 1 O22 xxCONECT H12 1 O12 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TPU 44 HETNAM TPU 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL- HETNAM 2 TPU 1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TPU C11 H18 N6 O7 P2 RESIDUE TPV 75 CONECT O1 2 C2 C6 CONECT C2 3 O1 C3 O7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 O8 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 C9 C12 CONECT O7 1 C2 CONECT O8 2 C4 HO81 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 C3 C21 C23 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C20 C24 C29 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 N28 C29 CONECT N28 3 C27 S30 H281 CONECT C29 3 C23 C27 H291 CONECT S30 4 N28 O31 O32 C33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT C33 3 S30 N34 C38 CONECT N34 2 C33 C35 CONECT C35 3 N34 C36 H351 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H371 CONECT C38 3 C33 C37 H381 CONECT C39 4 C36 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO81 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 N28 CONECT H291 1 C29 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 END HET TPV 75 HETSYN TPV TIPRANAVIR HETNAM TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL HETNAM 2 TPV -5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROM HETNAM 3 TPV ETHYL)-2-PYRIDINESULFONAMIDE FORMUL TPV C31 H33 F3 N2 O5 S1 RESIDUE TPW 45 CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT C35 4 C5' C3 H351 H352 CONECT C2 3 S1 C3 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 C5 C4A C3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT N1' 2 C2' C6' CONECT C2' 3 C2A N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C35 C4' C6' CONECT C6' 3 N1' C5' H6' CONECT C3 3 C35 C2 C4 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT H12 1 O12 xxCONECT H21 1 O21 xxCONECT H23 1 O23 CONECT H6' 1 C6' CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TPW 45 HETSYN TPW 3-DEAZA-THDP HETNAM TPW 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLT HETNAM 2 TPW HIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TPW C13 H19 N3 O7 P2 S1 RESIDUE TPX 40 CONECT C 3 CA O H CONECT CA 4 C CB CD HA CONECT CB 4 CA CC CK HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD2 HD1 CONECT CE 4 CD HE3 HE2 HE1 CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT CK 4 CB N HK2 HK1 CONECT N 3 CK S HN1 CONECT OC 1 S CONECT OD 1 S CONECT S 4 N OC OD CF CONECT CF 3 S CG1 CG2 CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 CJ CONECT CJ 4 CI HJ3 HJ2 HJ1 CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HOA 1 OA CONECT HK2 1 CK CONECT HK1 1 CK CONECT HN1 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HJ3 1 CJ CONECT HJ2 1 CJ CONECT HJ1 1 CJ END HET TPX 40 HETNAM TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}ME HETNAM 2 TPX THYL)PENTANOIC ACID FORMUL TPX C14 H19 N1 O5 S1 RESIDUE TPY 39 CONECT C 3 CA O H CONECT CA 4 C CB CD HA CONECT CB 4 CA CC CK HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD2 HD1 CONECT CE 4 CD HE3 HE2 HE1 CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT OC 1 S CONECT OD 1 S CONECT S 4 OC OD N CF CONECT N 3 S CK HN1 CONECT CK 4 CB N HK2 HK1 CONECT CF 3 S CG1 CG2 CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 NJ CONECT NJ 3 CI OE OF CONECT OE 1 NJ CONECT OF 1 NJ CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HOA 1 OA CONECT HN1 1 N CONECT HK2 1 CK CONECT HK1 1 CK CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 END HET TPY 39 HETNAM TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}MET HETNAM 2 TPY HYL)PENTANOIC ACID FORMUL TPY C13 H16 N2 O7 S1 RESIDUE TPZ 37 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 S5 H5 H5A CONECT S5 2 C5 HS5 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P CB CONECT OXT 2 C HOXT CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HS5 1 S5 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P CONECT HOXT 1 OXT END HET TPZ 37 HETNAM TPZ O-phosphono-N-(5-sulfanylpentanoyl)-L-threonine FORMUL TPZ C9 H18 N1 O7 P1 S1 RESIDUE TQ1 33 CONECT C1 3 C2 C5 H1 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C2 3 C1 C3 H2 CONECT C19 3 C6 C18 H19 CONECT C5 3 C1 N4 H5 CONECT C6 3 C7 C19 C3 CONECT C9 3 C8 C18 C10 CONECT C18 3 C19 C9 N17 CONECT C3 3 C2 C6 N4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C9 C11 C20 CONECT C12 3 C11 N13 N17 CONECT C15 3 N14 N17 O16 CONECT C20 4 C10 O21 H201 H202 CONECT N13 2 C12 N14 CONECT N4 3 C5 C3 H4 CONECT N14 3 C15 N13 H14 CONECT N17 3 C18 C12 C15 CONECT O16 1 C15 CONECT O21 2 C20 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H4 1 N4 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H14 1 N14 CONECT H21 1 O21 END HET TQ1 33 HETNAM TQ1 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO HETNAM 2 TQ1 [4,3-A]QUINOLIN-1-ONE FORMUL TQ1 C15 H12 N4 O2 RESIDUE TQ2 55 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 N07 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 2 C02 C08 CONECT C08 3 N07 C09 C11 CONECT C09 3 C08 C10 C13 CONECT C10 3 C03 C09 C12 CONECT C11 4 C08 H11 H11A H11B CONECT C12 3 C10 C15 C19 CONECT C13 4 C09 O14 C26 H13 CONECT O14 2 C13 C22 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 C21 CONECT C19 3 C12 C18 H19 CONECT C20 4 C17 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 4 O14 C23 C24 C25 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C22 H25 H25A H25B CONECT C26 3 C13 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO28 1 O28 END HET TQ2 55 HETNAM TQ2 (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinoli HETNAM 2 TQ2 n-3-yl]ethanoic acid FORMUL TQ2 C24 H27 N1 O3 RESIDUE TQ3 31 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET TQ3 31 HETNAM TQ3 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE FORMUL TQ3 C14 H12 N4 S1 RESIDUE TQ4 34 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C25 H321 H322 H323 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TQ4 34 HETNAM TQ4 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE FORMUL TQ4 C15 H14 N4 S1 RESIDUE TQ5 43 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C25 C33 C37 C41 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT C41 4 C32 H411 H412 H413 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET TQ5 43 HETNAM TQ5 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE FORMUL TQ5 C18 H20 N4 S1 RESIDUE TQ6 44 CONECT C1 3 N2 C7 N12 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N11 CONECT N4 2 C3 C8 CONECT C5 3 C6 C10 HC5 CONECT C6 3 C5 C7 S21 CONECT C7 3 C1 C6 C8 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C3 H111 H112 CONECT N12 3 C1 H121 H122 CONECT S21 2 C6 C22 CONECT C22 3 S21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N34 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C33 O37 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C25 C33 C35 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C32 C36 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET TQ6 44 HETNAM TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAM HETNAM 2 TQ6 INE FORMUL TQ6 C18 H19 N5 O1 S1 RESIDUE TQ8 41 CONECT C1 4 N2 C3 C4 H1 CONECT N2 3 C1 S12 H2 CONECT C3 4 C1 C6 H31C H32C CONECT C4 3 C1 O5 C22 CONECT O5 1 C4 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT S12 4 N2 O13 O14 C18 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 C16 C20 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S12 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C15 H211 H212 H213 CONECT C22 4 C4 CL H221 H222 CONECT CL 1 C22 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H19 1 C19 END HET TQ8 41 HETSYN TQ8 CAS329306 HETNAM TQ8 N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-be HETNAM 2 TQ8 nzenesulfonamide FORMUL TQ8 C17 H18 Cl1 N1 O3 S1 RESIDUE TQ9 16 CONECT C91 4 C92 CL H911 H912 CONECT C92 3 C91 C2 O4 CONECT C2 4 C92 C5 H21C H22C CONECT O4 1 C92 CONECT C5 4 C2 C7 H51C H52C CONECT C7 3 C5 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 H9 CONECT CL 1 C91 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 O9 END HET TQ9 16 HETNAM TQ9 5-CHLORO-4-OXOPENTANOIC ACID FORMUL TQ9 C5 H7 Cl1 O3 RESIDUE TQD 56 CONECT C2D 4 N1' N2' N3' H2' CONECT C4D 3 C4A N3' N4' CONECT C4A 3 C4D C5D C8A CONECT C5D 4 C4A C6D H5'1 H5'2 CONECT C6D 4 C5D C7' C8' H6' CONECT C7' 4 C6D C8 H7'1 H7'2 CONECT C8 4 C7' C8A H81 H82 CONECT C8A 3 C4A C8 N1' CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT C1' 3 C2' C6' N9' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' O3' CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C4' 3 C3' C5' O4' CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C5' 3 C4' C6' O5' CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C2D C8A H1D CONECT N2' 3 C2D H2A1 H2A2 CONECT N3' 2 C2D C4D CONECT N4' 3 C4D H4'1 H4'2 CONECT N9' 3 C8' C1' C9' CONECT O3' 2 C3' C3B CONECT O4' 2 C4' C4B CONECT O5' 2 C5' C5B CONECT C9' 4 N9' H9'1 H9'2 H9'3 CONECT H2' 1 C2D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H6' 1 C6D CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H81 1 C8 CONECT H82 1 C8 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H2'1 1 C2' CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H6'1 1 C6' CONECT H1D 1 N1' CONECT H2A1 1 N2' CONECT H2A2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' END HET TQD 56 HETNAM TQD (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl} HETNAM 2 TQD -1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine FORMUL TQD C19 H29 N5 O3 RESIDUE TQI 43 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT S1 4 N C7 O14 O15 CONECT C2 3 C3 C8 C16 CONECT C3 4 C2 F20 F21 F22 CONECT C7 3 S1 C8 C19 CONECT C8 3 C2 C7 H8 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C16 3 C2 C23 CL CONECT C19 3 C7 C23 H19 CONECT F20 1 C3 CONECT F21 1 C3 CONECT F22 1 C3 CONECT C23 3 C16 C19 H23 CONECT CL 1 C16 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H23 1 C23 CONECT HXT 1 OXT END HET TQI 43 HETNAM TQI N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYP HETNAM 2 TQI TOPHAN FORMUL TQI C18 H14 Cl1 F3 N2 O4 S1 RESIDUE TQJ 56 CONECT N1 3 S2 C3 C4 CONECT S2 4 N1 C5 O6 O7 CONECT C3 4 N1 C8 H3 H3A CONECT C4 4 N1 C9 H4 H4A CONECT C5 4 S2 C10 H5 H5A CONECT O6 1 S2 CONECT O7 1 S2 CONECT C8 4 C3 N11 H8 H8A CONECT C9 4 C4 N11 H9 H9A CONECT C10 4 C5 C12 N13 H10 CONECT N11 3 C8 C9 C14 CONECT C12 4 C10 C15 H12 H12A CONECT N13 3 C10 C16 O17 CONECT C14 3 N11 C18 N19 CONECT C15 4 C12 C20 H15 H15A CONECT C16 3 N13 O21 H16 CONECT O17 2 N13 HO17 CONECT C18 3 C14 C22 H18 CONECT N19 2 C14 C23 CONECT C20 4 C15 C24 H20 H20A CONECT O21 1 C16 CONECT C22 3 C18 C25 H22 CONECT C23 3 N19 C25 H23 CONECT C24 3 C20 N26 N27 CONECT C25 3 C22 C23 BR28 CONECT N26 2 C24 C29 CONECT N27 2 C24 C30 CONECT BR28 1 C25 CONECT C29 3 N26 C31 H29 CONECT C30 3 N27 C31 H30 CONECT C31 3 C29 C30 H31 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET TQJ 56 HETNAM TQJ N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFON HETNAM 2 TQJ YL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE FORMUL TQJ C19 H25 Br1 N6 O4 S1 RESIDUE TQP 85 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O4P CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT O4P 2 P C5' CONECT C5' 4 O4P C5P H5' H5'A CONECT C5P 3 C5' C4P C6P CONECT C4P 3 C5P C4' C3P CONECT C4' 3 C4P N3Q H4' CONECT C3P 3 C4P O3' C2P CONECT O3' 2 C3P HO3' CONECT C2P 3 C3P C2' N1P CONECT C2' 4 C2P H2' H2'A H2'B CONECT N1P 2 C2P C6P CONECT C6P 3 C5P N1P H6P CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2H H1' CONECT O4' 2 C1' C4H CONECT C2H 4 C1' C3' H2H H2AA CONECT C3' 4 C2H O3H C4H H3' CONECT O3H 2 C3' HO3A CONECT C4H 4 O4' C3' C5H H4'A CONECT C5H 4 C4H O5' H5H H5AA CONECT O5' 2 C5H PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1Q CONECT O4Q 2 C4Q HO4Q CONECT C4Q 4 O4Q C5Q C3Q H4Q CONECT C5Q 4 C4Q O5Q C6Q H5Q CONECT O5Q 2 C5Q C1Q CONECT C6Q 4 C5Q H6Q H6QA H6QB CONECT C3Q 4 C4Q N3Q C2Q H3Q CONECT N3Q 2 C4' C3Q CONECT C2Q 4 C3Q O2Q C1Q H2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 O3B O5Q C2Q H1Q xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2'B 1 C2' CONECT H6P 1 C6P CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2H 1 C2H CONECT H2AA 1 C2H CONECT H3' 1 C3' CONECT HO3A 1 O3H CONECT H4'A 1 C4H CONECT H5H 1 C5H CONECT H5AA 1 C5H xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT HO4Q 1 O4Q CONECT H4Q 1 C4Q CONECT H5Q 1 C5Q CONECT H6Q 1 C6Q CONECT H6QA 1 C6Q CONECT H6QB 1 C6Q CONECT H3Q 1 C3Q CONECT H2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q 1 C1Q END HET TQP 85 HETNAM TQP (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-me HETNAM 2 TQP thyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]a HETNAM 3 TQP mino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hy HETNAM 4 TQP droxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 5 TQP yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL TQP C24 H35 N4 O19 P3 RESIDUE TQQ 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 1 CZ2 CONECT N2 2 CH2 HN2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HN2 1 N2 END HET TQQ 28 HETSYN TQQ 3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALAN HETSYN 2 TQQ INE HETNAM TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL) HETNAM 2 TQQ PROPANOIC ACID FORMUL TQQ C11 H11 N3 O3 RESIDUE TQT 55 CONECT C2' 4 N1' N2' N3' H2' CONECT C4' 4 C4B N3' N4' H4' CONECT C4B 4 C4' C8B C5' H4B CONECT C6' 4 C7' C9' C5' H6' CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8B 4 C4B N1' C8' H8' CONECT C9' 4 C6' N'0 H9'1 H9'2 CONECT C'0 4 C'7 N'0 H'01 H'02 CONECT C'1 4 C'2 C'6 N'0 H'1 CONECT C'2 4 C'1 C'3 H'21 H'22 CONECT C'3 4 C'2 C'4 H'31 H'32 CONECT C'4 4 C'3 C'5 H'41 H'42 CONECT C'5 4 C'4 C'6 H'51 H'52 CONECT C'6 4 C'1 C'5 C'7 H'6 CONECT C'7 4 C'0 C'6 H'71 H'72 CONECT N1' 3 C2' C8B H1' CONECT N2' 3 C2' H2'1 H2'2 CONECT N3' 3 C2' C4' H3' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 4 C4B C6' H5'1 H5'2 CONECT C8' 4 C7' C8B H8'1 H8'2 CONECT N'0 3 C9' C'0 C'1 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8B CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H'01 1 C'0 CONECT H'02 1 C'0 CONECT H'1 1 C'1 CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H'31 1 C'3 CONECT H'32 1 C'3 CONECT H'41 1 C'4 CONECT H'42 1 C'4 CONECT H'51 1 C'5 CONECT H'52 1 C'5 CONECT H'6 1 C'6 CONECT H'71 1 C'7 CONECT H'72 1 C'7 CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H3' 1 N3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' END HET TQT 55 HETNAM TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2 HETNAM 2 TQT ,4-DIAMINE FORMUL TQT C17 H33 N5 RESIDUE TQU 25 CONECT CAO 3 CAH CAN CAM CONECT CAH 3 CAO CAL H1 CONECT CAL 3 CAH NAA CAD CONECT NAA 3 CAL H2 H3 CONECT CAD 3 CAL CAF H4 CONECT CAF 3 CAD CAN H5 CONECT CAN 3 CAO CAF NAJ CONECT NAJ 2 CAN CAB CONECT CAB 3 NAJ CAC H6 CONECT CAC 3 CAB CAM H7 CONECT CAM 3 CAO CAC NAP CONECT NAP 3 CAM CAG NAK CONECT CAG 3 NAP NAI H8 CONECT NAI 2 CAG CAE CONECT CAE 3 NAI NAK H9 CONECT NAK 2 NAP CAE CONECT H1 1 CAH CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAG CONECT H9 1 CAE END HET TQU 25 HETNAM TQU 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine FORMUL TQU C11 H9 N5 RESIDUE TQV 35 CONECT P 4 O1P O2P O3P O4P CONECT C1 3 C2 O2P C6 CONECT C2 3 C1 C3 H2 CONECT O1P 2 P C8 CONECT C3 3 C2 C4 H3 CONECT O2P 2 P C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 O1P C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT O3P 1 P CONECT O4P 2 P H4P CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O15 CONECT O15 2 C14 HO15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO15 1 O15 xxCONECT H4P 1 O4P END HET TQV 35 HETNAM TQV O-CRESYL-SALIGENIN PHOSPHATE FORMUL TQV C14 H15 O5 P1 RESIDUE TQX 60 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 N07 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 2 C02 C08 CONECT C08 3 N07 C09 C11 CONECT C09 3 C08 C10 C13 CONECT C10 3 C03 C09 C12 CONECT C11 4 C08 H11 H11A H11B CONECT C12 3 C10 C15 C19 CONECT C13 4 C09 O14 C30 H13 CONECT O14 2 C13 C25 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 F29 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 C23 CONECT C19 3 C12 C18 C24 CONECT O20 2 C17 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT C24 4 C19 H24 H24A H24B CONECT C25 4 O14 C26 C27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT F29 1 C16 CONECT C30 3 C13 O31 O32 CONECT O31 2 C30 HO31 CONECT O32 1 C30 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO31 1 O31 END HET TQX 60 HETNAM TQX (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-ch HETNAM 2 TQX romen-6-yl)-2-methylquinolin-3-yl]ethanoic acid FORMUL TQX C26 H28 F1 N1 O4 RESIDUE TQZ 18 CONECT S4 2 S3 H4 CONECT S3 2 S4 S2 CONECT S2 2 S3 S1 CONECT S1 2 S2 SG CONECT SG 2 S1 CB CONECT CB 4 SG CA HB2 HB3 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 S4 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET TQZ 18 HETNAM TQZ 2-AMINO-3-PENTASULFANYLPROPAN-1-OL FORMUL TQZ C3 H7 N1 O2 S5 RESIDUE TR0 56 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CA0 3 CAJ CAI HA0 CONECT CAX 3 CAL CAF CAE CONECT CAF 3 CAX CAH HAF CONECT CA1 3 CA2 CAI HA1 CONECT CAH 3 CAF CAY HAH CONECT CAE 3 CAX CAG HAE CONECT CA2 3 CA1 CBA HA2 CONECT CAG 3 CAE CAY HAG CONECT CAY 3 CAH CAG CBA CONECT CBA 3 CA2 CAY CAJ CONECT CAJ 3 CA0 CBA HAJ CONECT CAI 3 CA0 CA1 HAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HA0 1 CA0 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HAH 1 CAH CONECT HAG 1 CAG END HET TR0 56 HETNAM TR0 (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOX HETNAM 2 TR0 AZOL-5-YL)ACETYL]-L-PROLINAMIDE FORMUL TR0 C24 H25 N3 O4 RESIDUE TR1 63 CONECT N 3 CA CM2 HN CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT C41 3 C42 C43 C52 CONECT C42 3 C41 C44 H42 CONECT C43 3 C41 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C47 3 C48 C49 CM2 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 H50 CONECT C51 3 C49 C52 H51 CONECT C52 3 C41 C50 C51 CONECT CM2 4 N C47 HM21 HM22 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 C2 HA21 HA22 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT C3 3 CA3 O3 OE CONECT O3 1 C3 CONECT OE 2 C3 CM3 CONECT CM3 4 OE HM31 HM32 HM33 CONECT HN 1 N CONECT HA 1 CA CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG CONECT HN2 1 N2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET TR1 63 HETNAM TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTAN HETNAM 2 TR1 OYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL EST HETNAM 3 TR1 ER FORMUL TR1 C24 H31 N3 O4 S1 RESIDUE TR2 15 CONECT C10 3 C02 C06 S09 CONECT O01 2 C02 HO01 CONECT C02 3 C10 O01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 N05 H04 CONECT N05 2 C04 C06 CONECT C06 3 C10 N05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 S09 H08 CONECT S09 2 C10 C08 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 END HET TR2 15 HETNAM TR2 thieno[3,2-b]pyridin-7-ol FORMUL TR2 C7 H5 N1 O1 S1 RESIDUE TR3 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N27 CONECT N10 2 N11 C12 CONECT N11 3 C4 N10 C16 CONECT C12 3 C3 N10 S24 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S24 2 C12 C25 CONECT C25 4 S24 H25 H25A H25B CONECT C26 3 N27 O28 C32 CONECT N27 3 C6 C26 HN27 CONECT O28 1 C26 CONECT C30 4 C31 N35 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C26 C31 C33 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C30 C34 HN35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN27 1 N27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 END HET TR3 48 HETNAM TR3 N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidi HETNAM 2 TR3 ne-4-carboxamide FORMUL TR3 C20 H22 N4 O1 S1 RESIDUE TR4 26 CONECT C01 4 S02 H01 H01A H01B CONECT S02 2 C01 C03 CONECT C03 3 S02 N04 C08 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C11 CONECT C06 3 N05 N07 C08 CONECT N07 3 C06 HN07 HN0A CONECT C08 3 C03 C06 C09 CONECT C09 2 C08 N10 CONECT N10 1 C09 CONECT C11 3 N05 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN07 1 N07 CONECT HN0A 1 N07 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TR4 26 HETNAM TR4 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbo HETNAM 2 TR4 nitrile FORMUL TR4 C11 H10 N4 S1 RESIDUE TR5 44 CONECT O2 1 PB CONECT PB 4 O2 O3 O1 O5' CONECT O3 2 PB H1 CONECT O1 2 PB H2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N9 H10 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H11 CONECT C7 3 C8 C5 C72 CONECT C5 3 C7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H12 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N61 CONECT N61 3 C6 C62 N71 CONECT C62 4 N61 H13 H14 H15 CONECT N71 2 N61 C72 CONECT C72 3 C7 N71 N73 CONECT N73 3 C72 H16 H17 CONECT H1 1 O3 CONECT H2 1 O1 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 C8 CONECT H12 1 C2 CONECT H13 1 C62 CONECT H14 1 C62 CONECT H15 1 C62 CONECT H16 1 N73 CONECT H17 1 N73 END HET TR5 44 HETSYN TR5 Triciribine phosphate HETNAM TR5 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dih HETNAM 2 TR5 ydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine FORMUL TR5 C13 H17 N6 O7 P1 RESIDUE TR7 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C CAJ CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 1 C CONECT CAJ 4 O HAJ1 HAJ2 HAJ3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET TR7 30 HETNAM TR7 methyl L-tryptophanate FORMUL TR7 C12 H14 N2 O2 RESIDUE TR8 99 CONECT N01 3 C02 C22 C24 CONECT C02 3 N01 C03 O46 CONECT C03 4 C02 N04 C42 H03 CONECT N04 3 C03 C05 H04 CONECT C05 3 N04 O06 O41 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H071 H072 CONECT C08 4 C07 C09 C10 C11 CONECT C09 4 C08 H091 H092 H093 CONECT C10 4 C08 H101 H102 H103 CONECT C11 4 C08 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C40 CONECT C16 4 C15 C17 C37 H49 CONECT C17 4 C16 N18 H17 H50 CONECT N18 3 C17 C19 C36 CONECT C19 3 N18 O20 O35 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 C23 H21 CONECT C22 4 N01 C21 H221 H222 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 N01 C23 C25 H24 CONECT C25 3 C24 N26 O34 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 B28 C31 H27 CONECT B28 4 C27 O29 O30 OXT CONECT O29 2 B28 H29 CONECT O30 2 B28 H30 CONECT C31 4 C27 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 H33 CONECT O34 1 C25 CONECT O35 1 C19 CONECT C36 4 N18 C37 H36 H51 CONECT C37 4 C16 C36 C38 H52 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C15 C39 H40 CONECT O41 1 C05 CONECT C42 4 C03 C43 C44 C45 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 4 C42 H451 H452 H453 CONECT O46 1 C02 CONECT OXT 2 B28 HXT CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H03 1 C03 CONECT H04 1 N04 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H40 1 C40 CONECT H17 1 C17 CONECT H36 1 C36 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H29 1 O29 CONECT H30 1 O30 CONECT HXT 1 OXT CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 O33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H49 1 C16 CONECT H50 1 C17 CONECT H51 1 C36 CONECT H52 1 C37 END HET TR8 99 HETNAM TR8 (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9, HETNAM 2 TR8 10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H- HETNAM 3 TR8 2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohen HETNAM 4 TR8 icosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihyd HETNAM 5 TR8 roxy)borate(1-) FORMUL TR8 C32 H52 B1 N4 O10 1- RESIDUE TR9 19 CONECT C1 4 C2 C6 H1 H8 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 O4 CONECT C7 4 C4 H3 H4 H7 CONECT O1 2 C5 H5 CONECT O2 2 C2 H6 CONECT O3 1 C3 CONECT O4 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 O1 CONECT H6 1 O2 CONECT H7 1 C7 CONECT H8 1 C1 END HET TR9 19 HETNAM TR9 (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione FORMUL TR9 C7 H8 O4 RESIDUE TRA 15 CONECT CA 3 CB CAC HA CONECT CB 3 CA CG CBC CONECT CG 4 CB CGC HG1 HG2 CONECT CAC 3 CA OA1 OA2 CONECT CBC 3 CB OB1 OB2 CONECT CGC 3 CG OG1 OG2 CONECT OA1 1 CAC CONECT OA2 1 CAC CONECT OB1 1 CBC CONECT OB2 1 CBC CONECT OG1 1 CGC CONECT OG2 1 CGC CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG END HET TRA 15 HETNAM TRA ACONITATE ION FORMUL TRA C6 H3 O6 3- RESIDUE TRB 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT C9 3 C8 CL9 C10 CONECT CL9 1 C9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TRB 41 HETSYN TRB 9-CL-TIBO HETNAM TRB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TRB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TRB C16 H20 Cl1 N3 S1 RESIDUE TRC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET TRC 20 HETNAM TRC TRICARBALLYLIC ACID FORMUL TRC C6 H8 O6 RESIDUE TRD 41 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET TRD 41 HETSYN TRD LIPID FRAGMENT HETNAM TRD TRIDECANE FORMUL TRD C13 H28 RESIDUE TRE 45 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O1 2 C1 C1P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1P 4 O1 C2P O5P HC1P CONECT C2P 4 C1P C3P O2P HC2P CONECT C3P 4 C2P C4P O3P HC3P CONECT C4P 4 C3P C5P O4P HC4P CONECT C5P 4 C4P C6P O5P HC5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C4P HO4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P HO6P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HC3P 1 C3P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P CONECT HO6P 1 O6P END HET TRE 45 HETSYN TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM TRE TREHALOSE FORMUL TRE C12 H22 O11 RESIDUE TRF 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 C1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT C1 3 NE1 O1 HC1 CONECT O1 1 C1 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HC1 1 C1 CONECT HXT 1 OXT END HET TRF 29 HETNAM TRF N1-FORMYL-TRYPTOPHAN FORMUL TRF C12 H12 N2 O3 RESIDUE TRG 30 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH11 HH12 HH13 CONECT CH2 4 NZ HH21 HH22 HH23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET TRG 30 HETNAM TRG L-(N,N DIMETHYL)LYSINE FORMUL TRG C8 H18 N2 O2 RESIDUE TRH 61 CONECT O4P 2 P2 H4PO CONECT P2 4 O4P O3P O1 OPP CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 2 P H1PO CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N11 H1'C CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31N CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 HCA1 HCA2 HCA3 CONECT C61 3 N11 C51 H61C xxCONECT H4PO 1 O4P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 xxCONECT H1PO 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'C 1 C1' CONECT H31N 1 N31 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H61C 1 C61 END HET TRH 61 HETNAM TRH 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE FORMUL TRH C16 H26 N2 O15 P2 RESIDUE TRI 8 CONECT N1 2 N2 C5 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 H5 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 END HET TRI 8 HETNAM TRI 1,2,4-TRIAZOLE FORMUL TRI C2 H3 N3 RESIDUE TRJ 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CG HA1 HA2 CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ CB CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT CB 4 CE1 N2 HB1 HB2 CONECT N2 3 CB HN21 HN22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TRJ 22 HETNAM TRJ META-DI(AMINOMETHYL)BENZENE FORMUL TRJ C8 H12 N2 RESIDUE TRK 56 CONECT N 3 C10 C11 H CONECT C1 4 O1 C2 C14 H1 CONECT O1 2 C1 C17 CONECT C2 4 C1 C3 C4 H2 CONECT O2 1 C10 CONECT C3 4 C2 H31C H32C H33C CONECT O3 1 C12 CONECT C4 3 C2 C5 H4 CONECT O4 2 C8 HO4 CONECT C5 3 C4 C6 C13 CONECT O5 2 C16 C17 CONECT C6 3 C5 C7 H6 CONECT O6 1 C22 CONECT C7 3 C6 C8 H7 CONECT C8 3 O4 C7 C9 CONECT C9 3 C8 C10 C12 CONECT C10 3 N O2 C9 CONECT C11 4 N C12 H111 H112 CONECT C12 3 O3 C9 C11 CONECT C13 4 C5 H131 H132 H133 CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 O5 C14 C22 H16 CONECT C17 4 O1 O5 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 C22 H21 CONECT C22 3 O6 C16 C21 CONECT H 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT HO4 1 O4 END HET TRK 56 HETNAM TRK TIRANDAMYCIN D FORMUL TRK C22 H27 N1 O6 RESIDUE TRL 64 CONECT O1 1 C28 CONECT C28 3 O1 C27 H28 CONECT C27 4 C28 C3 C8 H27 CONECT C3 4 C27 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C8 4 C27 N10 C14 HC8 CONECT N10 3 C8 C9 C2 CONECT C9 4 N10 C12 HC91 HC92 CONECT C12 4 C9 C14 H121 H122 CONECT C14 4 C8 C12 N3 H14 CONECT N3 3 C14 S1 HN3 CONECT S1 4 N3 O4 O5 C1 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C1 4 S1 HC11 HC12 HC13 CONECT C2 3 N10 O2 C5 CONECT O2 1 C2 CONECT C5 4 C2 C6 N1 HC5 CONECT C6 4 C5 C13 C7 HC6 CONECT C13 4 C6 H131 H132 H133 CONECT C7 4 C6 HC71 HC72 HC73 CONECT N1 3 C5 C11 HN1 CONECT C11 3 N1 O3 O6 CONECT O3 1 C11 CONECT O6 2 C11 C15 CONECT C15 4 O6 C21 C26 C25 CONECT C21 4 C15 H211 H212 H213 CONECT C26 4 C15 H261 H262 H263 CONECT C25 4 C15 H251 H252 H253 CONECT H28 1 C28 CONECT H27 1 C27 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HN1 1 N1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET TRL 64 HETSYN TRL GW472467X HETNAM TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLID HETNAM 2 TRL INE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUT HETNAM 3 TRL YL ESTER FORMUL TRL C19 H35 N3 O6 S1 RESIDUE TRM 18 CONECT NG 2 CD1 CD2 CONECT CD1 3 NG NE1 C CONECT NE1 3 CD1 CE2 HE11 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ21 CONECT CH2 3 CZ2 CZ3 HH21 CONECT CZ3 3 CH2 CE3 HZ31 CONECT CE3 3 CZ3 CD2 HE31 CONECT CD2 3 NG CE2 CE3 CONECT C 3 CD1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE11 1 NE1 CONECT HZ21 1 CZ2 CONECT HH21 1 CH2 CONECT HZ31 1 CZ3 CONECT HE31 1 CE3 CONECT HXT 1 OXT END HET TRM 18 HETNAM TRM 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID FORMUL TRM C8 H6 N2 O2 RESIDUE TRN 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 NZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT NZ2 2 CE2 CH2 CONECT CH2 3 NZ2 CZ3 HH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET TRN 26 HETNAM TRN NZ2-TRYPTOPHAN FORMUL TRN C10 H11 N3 O2 RESIDUE TRO 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OD1 NE1 CONECT OD1 2 CD1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 OD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET TRO 28 HETNAM TRO 2-HYDROXY-TRYPTOPHAN FORMUL TRO C11 H12 N2 O3 RESIDUE TRP 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET TRP 27 HETNAM TRP TRYPTOPHAN FORMUL TRP C11 H12 N2 O2 RESIDUE TRQ 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 O7 CONECT CH2 3 CZ2 CZ3 O6 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT O6 1 CH2 CONECT O7 1 CZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TRQ 27 HETNAM TRQ 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPION HETNAM 2 TRQ IC ACID FORMUL TRQ C11 H10 N2 O4 RESIDUE TRR 40 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C11 H71 H72 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 O14 CONECT C15 3 C14 C16 O15 CONECT C16 3 C11 C15 H16 CONECT O13 2 C13 C17 CONECT O14 2 C14 C18 CONECT O15 2 C15 C19 CONECT C17 4 O13 H171 H172 H173 CONECT C18 4 O14 H181 H182 H183 CONECT C19 4 O15 H191 H192 H193 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TRR 40 HETNAM TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM FORMUL TRR C14 H19 N4 O3 1+ RESIDUE TRS 20 CONECT C 4 C1 C2 C3 N CONECT C1 4 C O1 H11 H12 CONECT C2 4 C O2 H21 H22 CONECT C3 4 C O3 H31 H32 CONECT N 4 C HN1 HN2 HN3 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TRS 20 HETSYN TRS TRIS BUFFER HETNAM TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL TRS C4 H12 N1 O3 1+ RESIDUE TRT 61 CONECT C25 4 O24 H251 H252 H253 CONECT O24 2 C25 C23 CONECT C23 4 O24 C22 H231 H232 CONECT C22 4 C23 O21 H221 H222 CONECT O21 2 C22 C20 CONECT C20 4 O21 C19 H201 H202 CONECT C19 4 C20 O18 H191 H192 CONECT O18 2 C19 C17 CONECT C17 4 O18 C16 H171 H172 CONECT C16 4 C17 O15 H161 H162 CONECT O15 2 C16 C12 CONECT C12 3 O15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C6 CONECT C6 4 C9 C8 C7 C5 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C5 4 C6 C1 H5C1 H5C2 CONECT C1 4 C5 C2 C4 C3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C4 4 C1 H4C1 H4C2 H4C3 CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 END HET TRT 61 HETSYN TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETR HETSYN 2 TRT AMETHYLBUTYL)BENZENE HETNAM TRT FRAGMENT OF TRITON X-100 FORMUL TRT C21 H36 O4 RESIDUE TRU 28 CONECT S1 4 O17 O16 N10 C2 CONECT O17 1 S1 CONECT O16 1 S1 CONECT N10 3 S1 C9 H10 CONECT C9 4 N10 C18 N8 H9 CONECT C18 4 C9 CL20 CL19 H18 CONECT CL20 1 C18 CONECT CL19 1 C18 CONECT N8 3 C9 C3 HN8 CONECT C3 3 N8 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL11 C6 CONECT CL11 1 C5 CONECT C6 3 C5 S12 C7 CONECT S12 4 C6 N15 O14 O13 CONECT N15 3 S12 H151 H152 CONECT O14 1 S12 CONECT O13 1 S12 CONECT C7 3 C6 C2 H7 CONECT C2 3 S1 C3 C7 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H18 1 C18 CONECT HN8 1 N8 CONECT H4 1 C4 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H7 1 C7 END HET TRU 28 HETNAM TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOT HETNAM 2 TRU HIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE FORMUL TRU C8 H8 Cl3 N3 O4 S2 RESIDUE TRW 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 O7 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N6 CONECT N6 3 CH2 N1 HN6 CONECT O7 2 CZ2 HO7 CONECT C 3 CA O HC CONECT O 1 C CONECT N1 3 N6 C1 HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HN6 1 N6 CONECT HO7 1 O7 CONECT HC 1 C CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET TRW 41 HETSYN TRW PHENYLHYDRAZINE ADDUCT HETNAM TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZ HETNAM 2 TRW INO)OCTAHYDRO-INDOL-7-OL FORMUL TRW C17 H18 N4 O2 RESIDUE TRX 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 OH2 CONECT OH2 2 CH2 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET TRX 28 HETNAM TRX 6-HYDROXYTRYPTOPHAN FORMUL TRX C11 H12 N2 O3 RESIDUE TRY 25 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 3 CG CA2 HB2 CONECT CA2 3 CB N2 C2 CONECT N2 3 CA2 H21N H22N CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HB2 1 CB CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HXT 1 OXT END HET TRY 25 HETNAM TRY (2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid FORMUL TRY C11 H10 N2 O2 RESIDUE TRZ 51 CONECT C1 3 C2 C C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 C6 CONECT C9 4 C3 C10 C16 C17 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C4 C10 C13 H11 CONECT C13 4 C11 C12 C14 H13 CONECT C12 4 C13 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 H151 H152 H153 CONECT C16 4 C9 H161 H162 H163 CONECT C17 4 C9 H171 H172 H173 CONECT C7 4 C1 H71 H72 H73 CONECT C8 4 C18 C6 H81 H82 CONECT C18 4 C8 C19 H181 H182 CONECT C19 3 C18 O2 O3 CONECT O2 1 C19 CONECT O3 2 C19 HO3 CONECT C6 3 C C8 O CONECT O 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 END HET TRZ 51 HETNAM TRZ TRAZEOLIDE FORMUL TRZ C20 H28 O3 RESIDUE TS 36 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET TS 36 HETNAM TS THYMIDINE-5'-THIOPHOSPHATE FORMUL TS C10 H15 N2 O7 P1 S1 RESIDUE TS0 53 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C8 C4 N5 CONECT C4 3 N3 C9 O4 CONECT O4 1 C4 CONECT N7 3 C8 C10 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 C12 O19 H11 CONECT C12 4 C11 C13 O21 H12 CONECT C13 4 C12 C14 O23 H13 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT O23 2 C13 H23 CONECT O21 2 C12 H21 CONECT O19 2 C11 H19 CONECT C6 3 N7 O6 N5 CONECT O6 1 C6 CONECT N5 3 C9 C6 C15 CONECT C15 4 N5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O27 H181 H182 CONECT O27 2 C18 P CONECT P 4 O27 O33 O31 O32 CONECT O33 2 P H33 CONECT O31 2 P H31 CONECT O32 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 xxCONECT H33 1 O33 xxCONECT H31 1 O31 END HET TS0 53 HETNAM TS0 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 TS0 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN HETNAM 3 TS0 PHOSPHATE FORMUL TS0 C14 H23 N4 O11 P1 RESIDUE TS1 53 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C8 C4 N5 CONECT C4 3 N3 C9 O4 CONECT O4 1 C4 CONECT N7 3 C8 C10 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 C12 O19 H11 CONECT C12 4 C11 C13 O21 H12 CONECT C13 4 C12 C14 O23 H13 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT O23 2 C13 H23 CONECT O21 2 C12 H21 CONECT O19 2 C11 H19 CONECT C6 3 N7 O6 N5 CONECT O6 1 C6 CONECT N5 3 C9 C6 C15 CONECT C15 4 N5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O27 H181 H182 CONECT O27 2 C18 P CONECT P 4 O27 O33 O31 O32 CONECT O33 2 P H33 CONECT O31 2 P H31 CONECT O32 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 xxCONECT H33 1 O33 xxCONECT H31 1 O31 END HET TS1 53 HETNAM TS1 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 TS1 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN HETNAM 3 TS1 PHOSPHATE FORMUL TS1 C14 H23 N4 O11 P1 RESIDUE TS2 95 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C3 C7' HN3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3' 1 N3' END HET TS2 95 HETSYN TS2 RING WITH GLUTATHIONE AND SPERMIDINE HETNAM TS2 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22 HETNAM 2 TS2 -TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACO HETNAM 3 TS2 S-23-YLCARBAMOYL]-BUTYRIC ACID FORMUL TS2 C27 H47 N9 O10 S2 RESIDUE TS3 97 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HS2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 O5 CA CONECT O5 1 C5 CONECT CA 4 C5 N5 CB HA CONECT N5 3 CA CD6 HN5 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C3 C7' HN3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HS2 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA 1 CA CONECT HN5 1 N5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3' 1 N3' END HET TS3 97 HETNAM TS3 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE FORMUL TS3 C27 H49 N9 O10 S2 RESIDUE TS4 124 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1T CONECT O4 1 C4 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C3 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C7' HN31 HN32 CONECT N1T 3 C4 C1T HN1 CONECT C1T 4 N1T C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T N2T H3T1 H3T2 CONECT N2T 3 C3T C4T H2N CONECT C4T 4 N2T C5T H4T1 H4T2 CONECT C5T 4 C4T C6T H5T1 H5T2 CONECT C6T 4 C5T C7T H6T1 H6T2 CONECT C7T 4 C6T N3T H7T1 H7T2 CONECT N3T 3 C7T HNT1 HNT2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN1 1 N1T CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H2N 1 N2T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H5T1 1 C5T CONECT H5T2 1 C5T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT HNT1 1 N3T CONECT HNT2 1 N3T END HET TS4 124 HETNAM TS4 GLUTATHIONYLSPERMIDINE DISULFIDE FORMUL TS4 C34 H66 N12 O10 S2 RESIDUE TS5 63 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N1' 3 C3 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C7' HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN31 1 N3' CONECT HN32 1 N3' END HET TS5 63 HETNAM TS5 GLUTATHIONYLSPERMIDINE FORMUL TS5 C17 H34 N6 O5 S1 RESIDUE TS6 8 CONECT P 4 O1P S2P O3P O4P CONECT O1P 1 P CONECT S2P 2 P HS2P CONECT O3P 2 P HO3P CONECT O4P 2 P HO4P CONECT HS2P 1 S2P xxCONECT HO3P 1 O3P xxCONECT HO4P 1 O4P END HET TS6 8 HETSYN TS6 phosphorothioic O,O,S-acid HETNAM TS6 Monothiophosphate FORMUL TS6 H3 O3 P1 S1 RESIDUE TS8 44 CONECT S 2 C1 HS CONECT C1 4 S C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CAY CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CAG CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAX CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CAW CONECT CAD 4 CAW HAD HADA HADB CONECT CAE 4 CAX HAE HAEA HAEB CONECT CAF 4 CAY HAF HAFA HAFB CONECT CAG 3 O3 OAK CAZ CONECT OAH 1 CAW CONECT OAI 1 CAX CONECT OAJ 1 CAY CONECT OAK 1 CAG CONECT CAW 3 O6 CAD OAH CONECT CAX 3 O4 CAE OAI CONECT CAY 3 O2 CAF OAJ CONECT CAZ 4 CAG HAZ HAZA HAZB CONECT HS 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET TS8 44 HETNAM TS8 3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL FORMUL TS8 C14 H20 O9 S1 RESIDUE TS9 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT CB 4 CA OG3 CG2 CG1 CONECT OG3 2 CB HG3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB OD2 CD1 HG1 CONECT OD2 2 CG1 HD2 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HG3 1 OG3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 CG1 CONECT HD2 1 OD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET TS9 24 HETNAM TS9 (2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid FORMUL TS9 C6 H13 N1 O4 RESIDUE TSA 28 CONECT C1 4 C2 C6 C9 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O5 C5 H4 CONECT O5 2 C4 HO5 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C1 C5 H61 H62 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 C11 H8 CONECT C9 4 C1 C8 H91 H92 CONECT C10 3 C1 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C11 3 C8 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET TSA 28 HETNAM TSA 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI HETNAM 2 TSA C ACID FORMUL TSA C10 H12 O6 RESIDUE TSB 51 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N 3 CA HN11 HN12 CONECT CA 4 N CB C HA CONECT CB 4 CG2 CA OG1 HB CONECT OG1 2 CB HG1 CONECT C 3 CA O N8 CONECT O 1 C CONECT N8 3 C S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN11 1 N CONECT HN12 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET TSB 51 HETNAM TSB 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE FORMUL TSB C14 H21 N7 O8 S1 RESIDUE TSC 25 CONECT O1 2 CA HO1 CONECT CA 4 O1 N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HO1 1 O1 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSC 25 HETNAM TSC (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL FORMUL TSC C10 H12 N2 O1 RESIDUE TSD 22 CONECT C1 3 O12 O13 C2 CONECT O12 1 C1 CONECT O13 1 C1 CONECT C2 4 C1 C3 D21 D22 CONECT C3 4 C2 SI4 D31 D32 CONECT SI4 4 C3 C4 C5 C6 CONECT C4 4 SI4 H41 H42 H43 CONECT C5 4 SI4 H51 H52 H53 CONECT C6 4 SI4 H61 H62 H63 CONECT D31 1 C3 CONECT D32 1 C3 CONECT D21 1 C2 CONECT D22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET TSD 22 HETNAM TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4 FORMUL TSD C6 H9 O2 Si1 1- RESIDUE TSE 13 CONECT C3P 3 O4P O5P C2P CONECT O4P 2 C3P H4P CONECT O5P 1 C3P CONECT P 4 S1P C2P O3P O2P CONECT S1P 1 P CONECT C2P 4 C3P P H2P1 H2P2 CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT H4P 1 O4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P END HET TSE 13 HETNAM TSE THIOPHOSPHONOACETIC ACID FORMUL TSE C2 H5 O4 P1 S1 RESIDUE TSF 55 CONECT O2P 1 P CONECT P 4 O2P O3P O1P C19 CONECT O3P 2 P H3P CONECT O1P 2 P H1P CONECT C19 4 P F1 F2 C18 CONECT F1 1 C19 CONECT F2 1 C19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 xxCONECT H3P 1 O3P xxCONECT H1P 1 O1P CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET TSF 55 HETNAM TSF 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) HETNAM 2 TSF 1,1 DIFLUOROPENTANE-1-PHOSPHATE FORMUL TSF C15 H23 F2 N4 O10 P1 RESIDUE TSH 22 CONECT N 2 CA HN CONECT CA 3 N CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 END HET TSH 22 HETNAM TSH 2-(1H-INDOL-3-YL)ETHANIMINE FORMUL TSH C10 H10 N2 RESIDUE TSI 21 CONECT C2 4 N1 C3 HC1 HC2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 C5 O4 C6 CONECT C5 4 C3 HC1A HC2A HC3 CONECT O4 2 C3 HO4 CONECT C6 4 C3 C8 O7 HC6 CONECT C8 4 C6 H81 H82 H83 CONECT O7 2 C6 HO7 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC1A 1 C5 CONECT HC2A 1 C5 CONECT HC3 1 C5 CONECT HO4 1 O4 CONECT HC6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO7 1 O7 END HET TSI 21 HETNAM TSI (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL FORMUL TSI C5 H13 N1 O2 RESIDUE TSK 44 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 O7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 O6 CONECT O6 1 C5 CONECT O7 1 C2 CONECT C8 3 C3 C9 C12 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 O11 C21 CONECT O11 2 C10 C12 CONECT C12 3 C8 O11 H12 CONECT C13 3 C4 C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 C26 CONECT C16 3 N15 C17 C25 CONECT C17 3 C13 C16 C22 CONECT C18 3 C9 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 O32 CONECT C22 3 C17 C23 H22 CONECT C23 3 C22 C24 F30 CONECT C24 3 C23 C25 I31 CONECT C25 3 C16 C24 H25 CONECT C26 4 N15 H26 H26A H26B CONECT F30 1 C23 CONECT I31 1 C24 CONECT O32 2 C21 C33 CONECT C33 4 O32 H33 H33A H33B CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET TSK 44 HETNAM TSK 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy HETNAM 2 TSK -1-benzofuran-3-yl)-1H-pyrrole-2,5-dione FORMUL TSK C22 H14 F1 I1 N2 O4 RESIDUE TSL 28 CONECT C14 4 C2 H141 H142 H143 CONECT C2 4 C14 S1 C20 C3 CONECT S1 3 C2 O12 O13 CONECT O12 2 S1 H12 CONECT O13 1 S1 CONECT C20 4 C2 H201 H202 H203 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O11 O10 CONECT O11 2 C9 H11 CONECT O10 1 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 O12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H11 1 O11 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET TSL 28 HETNAM TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM FORMUL TSL C8 H13 N1 O5 S1 RESIDUE TSM 18 CONECT S 4 O1S O2S C O3 CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT O3 2 S H10 CONECT H10 1 O3 END HET TSM 18 HETNAM TSM 2-methylpropane-2-sulfonic acid FORMUL TSM C4 H10 O3 S1 RESIDUE TSN 44 CONECT O1 2 N1 HO1 CONECT O2 1 C13 CONECT O3 1 C7 CONECT N1 3 O1 C13 HN1 CONECT N2 3 C4 C17 C16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 3 O3 C1 C8 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 O2 N1 C12 CONECT C14 4 C8 H141 H142 H143 CONECT C15 4 C10 H151 H152 H153 CONECT C17 4 N2 H171 H172 H173 CONECT C16 4 N2 H161 H162 H163 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TSN 44 HETSYN TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OX HETSYN 2 TSN O-2,4-HEPTADIENAMIDE HETNAM TSN TRICHOSTATIN A FORMUL TSN C17 H22 N2 O3 RESIDUE TSO 28 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C6 4 C5 C1 H61C H62C CONECT C7 3 O71 O72 C1 CONECT O71 2 C7 H71 CONECT O72 1 C7 CONECT C8 4 C1' C1 H81C H82C CONECT C1' 4 C8 O1' C2' H1' CONECT O1' 2 C1' C5 CONECT C2' 3 C1' O'L O'M CONECT O'L 1 C2' CONECT O'M 2 C2' H'M CONECT C5 4 C4 C6 O1' H5 CONECT C1 4 C2 C6 C7 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71 1 O71 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1' 1 C1' CONECT H'M 1 O'M END HET TSO 28 HETNAM TSO (1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3, HETNAM 2 TSO 5-DICARBOXYLIC ACID FORMUL TSO C10 H12 O6 RESIDUE TSP 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' S3' C2' H3' CONECT S3' 2 C3' HS3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HS3' 1 S3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TSP 36 HETNAM TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE FORMUL TSP C10 H15 N2 O7 P1 S1 RESIDUE TSR 23 CONECT O1 1 CA CONECT CA 3 O1 N CB CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSR 23 HETNAM TSR 2-(1H-INDOL-3-YL)ACETAMIDE FORMUL TSR C10 H10 N2 O1 RESIDUE TSS 24 CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSS 24 HETSYN TSS TRYPTAMINE HETNAM TSS 2-(1H-INDOL-3-YL)ETHANAMINE FORMUL TSS C10 H12 N2 RESIDUE TST 53 CONECT S1 2 C1 C4 CONECT C1 4 S1 C2 H11 H12A CONECT C2 4 C1 N1 H21 H22 CONECT N1 3 C2 C3 S2 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 S1 C3 H41 H42 CONECT C5 3 C3 N2 O1 CONECT N2 3 C5 C6 HN2 CONECT O1 1 C5 CONECT C6 4 N2 C7 C8 H6 CONECT C7 4 C6 C9 H71 H72 CONECT C8 3 C6 O2 O3 CONECT O2 2 C8 HO2 CONECT O3 1 C8 CONECT C9 4 C7 C10 C18 H9 CONECT C10 4 C9 H101 H102 H103 CONECT S2 4 N1 C11 O4 O5 CONECT C11 3 S2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 H171 H172 H173 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C18 4 C9 H181 H182 H183 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET TST 53 HETSYN TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC HETSYN 2 TST ID-L-LEUCINE HETNAM TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA HETNAM 2 TST RBONYL]-AMINO}-PENTANOIC ACID FORMUL TST C18 H26 N2 O5 S2 RESIDUE TSU 19 CONECT S 4 O1 O2 O3 C1 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET TSU 19 HETNAM TSU PARA-TOLUENE SULFONATE FORMUL TSU C7 H8 O3 S1 RESIDUE TSV 95 CONECT C1 4 C2 C3 H1 H1A CONECT F1 1 C21 CONECT N1 3 C20 C28 HN1 CONECT O1 2 C9 C20 CONECT S1 4 N3 O4 O6 C23 CONECT C2 4 C1 N2 C3 C4 CONECT N2 3 C2 C11 HN2 CONECT O2 1 C20 CONECT C3 4 C1 C2 C5 H3 CONECT N3 3 S1 C4 HN3 CONECT O3 1 C33 CONECT C4 3 C2 N3 O9 CONECT N4 3 C12 C31 C35 CONECT O4 1 S1 CONECT C5 3 C3 C10 H5 CONECT N5 3 C15 C33 C34 CONECT O5 1 C35 CONECT C6 4 C9 H6 H6A H6B CONECT O6 1 S1 CONECT C7 4 C9 H7 H7A H7B CONECT O7 1 C11 CONECT C8 4 C9 H8 H8A H8B CONECT O8 2 C30 C35 CONECT C9 4 O1 C6 C7 C8 CONECT O9 1 C4 CONECT C10 3 C5 C13 H10 CONECT C11 3 N2 O7 C15 CONECT C12 3 N4 C24 H12 CONECT C13 4 C10 C18 H13 H13A CONECT C14 3 C16 C17 H14 CONECT C15 4 N5 C11 C27 H15 CONECT C16 3 C14 C24 H16 CONECT C17 3 C14 C21 H17 CONECT C18 4 C13 C19 H18 H18A CONECT C19 4 C18 C22 H19 H19A CONECT C20 3 N1 O1 O2 CONECT C21 3 F1 C17 C26 CONECT C22 4 C19 C25 H22 H22A CONECT C23 4 S1 C29 C32 H23 CONECT C24 3 C12 C16 C26 CONECT C25 4 C22 C28 H25 H25A CONECT C26 3 C21 C24 C31 CONECT C27 4 C15 C30 H27 H27A CONECT C28 4 N1 C25 C33 H28 CONECT C29 4 C23 C32 H29 H29A CONECT C30 4 O8 C27 C34 H30 CONECT C31 3 N4 C26 H31 CONECT C32 4 C23 C29 H32 H32A CONECT C33 3 O3 N5 C28 CONECT C34 4 N5 C30 H34 H34A CONECT C35 3 N4 O5 O8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 END HET TSV 95 HETSYN TSV ITMN-191; danoprevir HETNAM TSV (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amin HETNAM 2 TSV o]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2, HETNAM 3 TSV 3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyc HETNAM 4 TSV lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl HETNAM 5 TSV 4-fluoro-2H-isoindole-2-carboxylate FORMUL TSV C35 H44 F1 N5 O9 S1 RESIDUE TSX 54 CONECT O13 1 C5 CONECT C5 3 O13 N4 N6 CONECT N4 3 C5 C31 C3 CONECT C31 4 N4 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 H331 H332 CONECT N6 3 C5 C41 C7 CONECT C41 4 N6 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C7 3 N6 N12 C8 CONECT N12 2 C7 C11 CONECT C8 3 C7 C3 N9 CONECT C3 3 N4 C8 O12 CONECT O12 1 C3 CONECT N9 3 C8 C11 H91 CONECT C11 3 N12 N9 C14 CONECT C14 4 C11 C21 H141 H142 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N 3 C24 C HN1 CONECT C 3 N O C4 CONECT O 1 C CONECT C4 4 C H41 H42 H43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H91 1 N9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN1 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET TSX 54 HETSYN TSX 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE HETNAM TSX N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-P HETNAM 2 TSX URIN-8-YLMETHYL)-PHENYL]-ACETAMIDE FORMUL TSX C21 H25 N5 O3 RESIDUE TSY 16 CONECT S2 2 S1 H1 CONECT S1 2 S2 SG CONECT SG 2 S1 CB CONECT CB 4 SG CA HB2 HB3 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 S2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT OXT 2 C H3 CONECT H3 1 OXT END HET TSY 16 HETNAM TSY (2S)-2-amino-3-trisulfanylpropanoic acid FORMUL TSY C3 H7 N1 O2 S3 RESIDUE TSZ 10 CONECT C 3 N1 N2 S CONECT N1 3 C HN11 HN12 CONECT N2 3 C N3 HN2 CONECT N3 3 N2 HN31 HN32 CONECT S 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET TSZ 10 HETSYN TSZ THIOSEMICARBAZIDE HETNAM TSZ HYDRAZINECARBOTHIOAMIDE FORMUL TSZ C1 H5 N3 S1 RESIDUE TT 68 CONECT P 4 O1P O2P O5' OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C7 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 4 N1 C5 C6T H6 CONECT C7 4 O3' O5R H7C1 H7C2 CONECT O5R 2 C7 C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HA CONECT C2R 4 C3R C1R H2R1 H2R2 CONECT C1R 4 O4R C2R N1T H1R CONECT N1T 3 C1R C2T C6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5M 4 C5T H5M1 H5M2 H5M3 CONECT C6T 4 C6 N1T C5T H6T CONECT C5T 4 C5 C4T C5M C6T CONECT OXT 2 P HXT xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6T 1 C6T CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT H1R 1 C1R CONECT HA 1 O3R CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H3T 1 N3T CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M xxCONECT HXT 1 OXT END HET TT 68 HETNAM TT [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-1 HETNAM 2 TT 5A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9, HETNAM 3 TT 12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZ HETNAM 4 TT ACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYD HETNAM 5 TT ROGEN PHOSPHATE FORMUL TT C21 H29 N4 O13 P1 RESIDUE TT1 42 CONECT C26 3 C25 C20 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C21 3 C23 CL22 C20 CONECT CL22 1 C21 CONECT C20 3 C26 C21 C8 CONECT C8 4 C20 S9 H8 H8A CONECT S9 2 C8 C10 CONECT C10 3 S9 N19 N11 CONECT N19 2 C10 N18 CONECT N18 2 N19 C12 CONECT C12 3 N18 C13 N11 CONECT C13 3 C12 C17 S14 CONECT C17 3 C13 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 S14 H15 CONECT S14 2 C13 C15 CONECT N11 3 C10 C12 C1 CONECT C1 4 N11 C2 H1 H1A CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET TT1 42 HETNAM TT1 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4 HETNAM 2 TT1 H-1,2,4-triazole FORMUL TT1 C20 H16 Cl1 N3 S2 RESIDUE TT2 90 CONECT C17 4 C20 C16 C13 H17 CONECT C1 4 C2 C10 O1 H1 CONECT C4 4 C3 C5 H4 H4A CONECT C20 4 C17 C22 C21 H20 CONECT C12 4 C11 C13 H12 H12A CONECT C18 4 C13 H18 H18A H18B CONECT C2 3 C1 C3 C28 CONECT C3 4 C4 C2 O2 H3 CONECT C16 4 C17 C15 H16 H16A CONECT C11 4 C12 C9 H11 H11A CONECT C28 3 C2 H28 H28A CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C21 4 C20 H21 H21A H21B CONECT C36 4 C35 C31 H36 H36A CONECT C24 4 C23 C25 H24 H24A CONECT C35 4 C36 C37 C38 H35 CONECT C31 4 C36 C30 C32 H31 CONECT C8 3 C7 C14 C9 CONECT C7 3 C8 C6 H7 CONECT C14 4 C8 C15 C13 H14 CONECT C9 4 C11 C8 H9 H9A CONECT C6 3 C7 C5 H6 CONECT C15 4 C16 C14 H15 H15A CONECT C5 3 C4 C6 C10 CONECT C13 4 C17 C12 C18 C14 CONECT C10 4 C1 C5 H10 H10A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C34 C37 C25 CONECT C32 4 C31 C33 H32 H32A CONECT C34 4 C29 C33 H34 H34A CONECT C33 4 C32 C34 C38 H33 CONECT C37 4 C35 C29 H37 H37A CONECT C25 4 C24 C29 O3 H25 CONECT C38 4 C35 C33 H38 H38A CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT O1 2 C1 HO1 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H25 1 C25 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET TT2 90 HETNAM TT2 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[ HETNAM 2 TT2 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-y HETNAM 3 TT2 l}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TT2 C35 H52 O3 RESIDUE TT8 49 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 4 N6 H1 H1A H1B CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C1 C6 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CG C5' CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT OXT 2 C H22 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H22 1 OXT END HET TT8 49 HETSYN TT8 S-(N6-Methyladenosyl)-L-homocysteine HETNAM TT8 (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin HETNAM 2 TT8 -9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]buta HETNAM 3 TT8 noic acid FORMUL TT8 C15 H22 N6 O5 S1 RESIDUE TTA 45 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 AS C8 C12 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 AS C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 AS C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TTA 45 HETNAM TTA TETRAPHENYL-ARSONIUM FORMUL TTA C24 H20 As1 1+ RESIDUE TTB 54 CONECT C 4 C2 H1 H2 H3A CONECT C2 3 C C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 O O1 CONECT O 2 C8 HO CONECT O1 1 C8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C14 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 O CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET TTB 54 HETSYN TTB TTNPB HETNAM TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTH HETNAM 2 TTB ALEN-2-YL)PROP-1-ENYL]BENZOIC ACID FORMUL TTB C24 H28 O2 RESIDUE TTC 54 CONECT C25 4 C31 C21 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 H241 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 H171 CONECT O23 1 C20 CONECT O22 2 C20 C19 CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O22 H191 H192 CONECT C13 3 C17 N12 C9 CONECT O18 1 C14 CONECT N12 3 C14 C13 C11 CONECT C9 3 C13 C8 N10 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 H71 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 H41 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 H31 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O26 2 C2 H261 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H241 1 O24 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 O26 END HET TTC 54 HETSYN TTC TOPOTECAN, HYCAMTIN HETNAM TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H HETNAM 2 TTC -PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12 HETNAM 3 TTC H)-DIONE FORMUL TTC C23 H23 N3 O5 RESIDUE TTD 69 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4R H5' H5'' CONECT C4R 4 C5' O4' C3R H4R CONECT O4' 2 C4R C1' CONECT C3R 4 C4R O3R C2' H3R CONECT O3R 2 C3R PB CONECT C2' 4 C3R C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 4 N1 C5 C6T H6 CONECT PB 4 O3R O5P O4P O5R CONECT O5P 1 PB CONECT O4P 2 PB H4P CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4' H5R1 H5R2 CONECT O4R 2 C1R C4' CONECT C2R 4 C1R C3' H2R1 H2R2 CONECT C1R 4 O4R C2R N1T H1R CONECT N1T 3 C1R C2T C6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T HT CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 4 C5 C4T C5M C6T CONECT C5M 4 C5T H71 H72 H73 CONECT C6T 4 C6 N1T C5T H6T CONECT C4' 4 C5R O4R C3' H4' CONECT C3' 4 C2R C4' O3' H1 CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 xxCONECT H4P 1 O4P CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H1R 1 C1R CONECT HT 1 N3T CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6T 1 C6T CONECT H4' 1 C4' CONECT H1 1 C3' CONECT HO3' 1 O3' END HET TTD 69 HETSYN TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15 HETSYN 2 TTD B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H HETSYN 3 TTD -1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TET HETSYN 4 TTD RAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10- HETSYN 5 TTD YL]METHYL DIHYDROGEN PHOSPHATE HETNAM TTD CIS-SYN CYCLOBUTANE THYMINE DIMER FORMUL TTD C20 H28 N4 O15 P2 RESIDUE TTE 48 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT CC 4 PB PG HCC1 HCC2 CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT HCC1 1 CC CONECT HCC2 1 CC xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET TTE 48 HETNAM TTE PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER FORMUL TTE C11 H19 N2 O13 P3 RESIDUE TTF 19 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S1 C5 CONECT S1 2 C3 C4 CONECT C4 3 C1 S1 H4 CONECT C5 3 C3 O1 C6 CONECT O1 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 O2 CONECT C8 4 C7 F1 F2 F3 CONECT O2 1 C7 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 END HET TTF 19 HETSYN TTF 2-THENOYLTRIFLUOROACETONE HETNAM TTF 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE FORMUL TTF C8 H5 F3 O2 S1 RESIDUE TTG 57 CONECT C25 4 C31 C21 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 H241 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 H171 CONECT O23 1 C20 CONECT O22 2 C20 H22O CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O19 H191 H192 CONECT C13 3 C17 N12 C9 CONECT O18 1 C14 CONECT N12 3 C14 C13 C11 CONECT C9 3 C13 C8 N10 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 H71 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 H41 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 H31 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O26 2 C2 H261 CONECT O19 2 C19 H19O CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H241 1 O24 CONECT H171 1 C17 CONECT H22O 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 O26 CONECT H19O 1 O19 END HET TTG 57 HETSYN TTG HYDROLYZED PRODUCT OF TOPOTECAN HETNAM TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OX HETNAM 2 TTG O-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROX HETNAM 3 TTG Y-BUTYRIC ACID FORMUL TTG C23 H25 N3 O6 RESIDUE TTH 54 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C3 HC51 HC52 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET TTH 54 HETNAM TTH 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE FORMUL TTH C20 H34 RESIDUE TTI 34 CONECT O3P 2 P HO3P CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 TE5 CONECT C6 4 N1 C5 H6 H6A CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O3P O5' O1P O2P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT TE5 1 C5 xxCONECT HO3P 1 O3P CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO2P 1 O2P END HET TTI 34 HETSYN TTI 5-Tellurium-deoxyuridine-5'-phosphate HETNAM TTI 2'-deoxy-5-telluroxouridine 5'-(dihydrogen phosphate) FORMUL TTI C9 H13 N2 O8 P1 Te1 RESIDUE TTL 25 CONECT OAB 2 CAL HAB CONECT CAL 4 OAB CAJ CAK HAL CONECT CAJ 3 CAL CAF CAI CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAJ CAE CAG CONECT CAG 4 CAI CAH HAG1 HAG2 CONECT CAH 4 CAG CAK HAH1 HAH2 CONECT CAK 4 CAL CAH NAA HAK CONECT NAA 3 CAK HAA1 HAA2 CONECT HAB 1 OAB CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK 1 CAK CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET TTL 25 HETSYN TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHT HETSYN 2 TTL HALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL HETNAM TTL TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL FORMUL TTL C10 H13 N1 O1 RESIDUE TTM 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C1Q C4 CONECT C1Q 4 N3 C2Q H1Q H2Q CONECT C2Q 4 C1Q H2 H3Q H4Q CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H1Q 1 C1Q CONECT H2Q 1 C1Q CONECT H2 1 C2Q CONECT H3Q 1 C2Q CONECT H4Q 1 C2Q CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET TTM 42 HETNAM TTM N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE FORMUL TTM C12 H19 N2 O8 P1 RESIDUE TTN 10 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O3 H2 CONECT C3 3 C2 O4 O5 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 1 C3 CONECT O5 1 C3 CONECT H2 1 C2 CONECT HO3 1 O3 END HET TTN 10 HETNAM TTN TARTRONATE FORMUL TTN C3 H2 O5 2- RESIDUE TTO 47 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 AS C8 C12 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 AS C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 AS C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O1 CONECT C22 3 C21 C23 O2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C21 HO1 CONECT O2 2 C22 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET TTO 47 HETNAM TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM FORMUL TTO C24 H20 As1 O2 1+ RESIDUE TTP 46 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET TTP 46 HETNAM TTP THYMIDINE-5'-TRIPHOSPHATE FORMUL TTP C10 H17 N2 O14 P3 RESIDUE TTQ 30 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 2 CZ2 HO2 CONECT N2 3 CH2 HN21 HN22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HO2 1 O2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HXT 1 OXT END HET TTQ 30 HETNAM TTQ 6-AMINO-7-HYDROXY-L-TRYPTOPHAN FORMUL TTQ C11 H13 N3 O3 RESIDUE TTR 30 CONECT CM 4 CA CL HM1 HM2 CONECT CA 4 CM CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 CL CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CJ1 CE2 CONECT CJ1 3 NE1 OJ1 CN1 CONECT OJ1 1 CJ1 CONECT CN1 4 CJ1 HN1 HN2 HN3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CL 3 CM CD1 OL CONECT OL 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET TTR 30 HETNAM TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE FORMUL TTR C14 H13 N1 O2 RESIDUE TTS 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OD1 CE1 CONECT OD1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NE2 CZ CONECT NE2 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' O1 CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NE2 C2 H11 H12 CONECT O1 2 C4' HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET TTS 42 HETNAM TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6 HETNAM 2 TTS -OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE FORMUL TTS C17 H18 N2 O5 RESIDUE TTT 43 CONECT C1 3 C3 O7 N2 CONECT C3 3 C1 C10 C13 CONECT C8 3 C11 C14 C5 CONECT C9 3 C12 C4 H9 CONECT C10 3 C3 C16 C17 CONECT C11 3 C8 C12 C18 CONECT C12 3 C9 C11 H12 CONECT C13 3 C3 C19 H13 CONECT C14 3 C8 C20 H14 CONECT C16 4 C10 H16 H16A H16B CONECT C19 3 C13 C21 N01 CONECT C20 3 C14 C22 H20 CONECT C21 3 C19 C17 H21 CONECT C22 3 C20 C18 H22 CONECT O7 1 C1 CONECT C17 3 C10 C21 H17 CONECT N01 3 C19 HN01 HN0A CONECT N2 3 C1 C6 HN2 CONECT C6 4 N2 C01 C5 H6 CONECT C01 4 C6 H01 H01A H01B CONECT C5 3 C8 C6 C4 CONECT C18 3 C11 C22 H18 CONECT C4 3 C9 C5 H4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H18 1 C18 CONECT H4 1 C4 END HET TTT 43 HETNAM TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzami HETNAM 2 TTT de FORMUL TTT C20 H20 N2 O1 RESIDUE TTX 60 CONECT C7 4 N1 H71 H72 H73 CONECT N1 3 C7 C15 C6 CONECT C15 3 N1 C16 C14 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H221 CONECT C21 3 C22 C20 H211 CONECT C20 3 C21 C19 H201 CONECT C19 3 C20 C18 H191 CONECT C18 3 C17 C19 H181 CONECT C6 3 N1 O1 C5 CONECT O1 1 C6 CONECT C5 4 C6 C4 N2 H51 CONECT C4 4 C5 C2 H41 H42 CONECT C2 4 C4 C1 C3 H21 CONECT C1 4 C2 H11 H12 H13 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 C5 C8 HN21 CONECT C8 3 N2 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N3 H91 CONECT C10 4 C9 H101 H102 H103 CONECT N3 3 C9 C11 C12 CONECT C11 4 N3 H111 H112 H113 CONECT C12 3 N3 O3 C13 CONECT O3 1 C12 CONECT C13 4 C12 N4 H131 H132 CONECT N4 3 C13 C14 HN41 CONECT C14 3 C15 N4 O4 CONECT O4 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H161 1 C16 CONECT H221 1 C22 CONECT H211 1 C21 CONECT H201 1 C20 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN21 1 N2 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N4 END HET TTX 60 HETSYN TTX 0 HETNAM TTX TENTOXIN FORMUL TTX C22 H30 N4 O4 RESIDUE TTY 21 CONECT OAA 2 CAI H1 CONECT CAI 3 OAA OAC CAK CONECT OAC 1 CAI CONECT CAK 3 CAI CAM CAD CONECT CAM 3 CAK CAJ CAL CONECT CAJ 3 CAM OAB CAF CONECT OAB 1 CAJ CONECT CAF 4 CAJ CAE H2 H3 CONECT CAE 4 CAF CAG H4 H5 CONECT CAG 4 CAE CAL H6 H7 CONECT CAL 3 CAM CAG OAH CONECT OAH 2 CAL CAD CONECT CAD 3 CAK OAH H8 CONECT H1 1 OAA CONECT H2 1 CAF CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAD END HET TTY 21 HETNAM TTY 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid FORMUL TTY C9 H8 O4 RESIDUE TTZ 47 CONECT O7 2 C7 H7 CONECT C7 4 O7 C5 H7C1 H7C2 CONECT C5 4 C7 O5 C4 C6 CONECT O5 2 C5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 S1 C6 H2 CONECT S1 2 C2 C1 CONECT C6 4 C5 C2 N1 H6 CONECT N1 2 C6 C1 CONECT C1 3 S1 N1 N1' CONECT N1' 3 C1 C1' H1' CONECT C1' 4 N1' C2' O5' HC CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HD CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HE CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HF CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 O5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H1' 1 N1' CONECT HC 1 C1' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT HE 1 O4' CONECT HF 1 O3' END HET TTZ 47 HETNAM TTZ N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL HETNAM 2 TTZ )-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-Y HETNAM 3 TTZ L]-ALPHA-D-GLUCOPYRANOSYLAMINE FORMUL TTZ C13 H22 N2 O9 S1 RESIDUE TU0 21 CONECT BR 1 C4 CONECT C4 3 BR C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 O13 CONECT O13 2 C1 H13 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 S9 H8 CONECT S9 4 C8 O10 O11 O12 CONECT O10 2 S9 H10 CONECT O11 1 S9 CONECT O12 1 S9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H8 1 C8 CONECT H10 1 O10 END HET TU0 21 HETNAM TU0 (E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID FORMUL TU0 C8 H7 Br1 O4 S1 RESIDUE TUB 86 CONECT C1 3 C2 C6 O37 CONECT C2 3 C1 C3 O21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 C23 H7 CONECT N8 3 C7 C9 C42 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C5 C9 H10 H10A CONECT C11 3 C12 C16 O43 CONECT C12 3 C11 C13 O36 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 O34 CONECT C17 4 C14 C18 H17 H401 CONECT C18 4 C17 H18 N19 H411 CONECT C20 4 C15 C35 H20 N19 CONECT O21 2 C2 C22 CONECT C22 3 O21 C25 C29 CONECT C23 4 C7 C24 H23 H23A CONECT C24 3 C23 C30 C33 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C28 O38 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C39 H31 CONECT C32 3 C33 C39 H32 CONECT C33 3 C24 C32 H33 CONECT O34 2 C16 C39 CONECT C35 4 C20 C26 H35 H35A CONECT O36 2 C12 C45 CONECT O37 2 C1 C46 CONECT O38 2 C29 HO38 CONECT C39 3 C31 C32 O34 CONECT C40 4 H40 H40A H40B N19 CONECT C41 4 H41 H41A H41B N19 CONECT C42 4 N8 H42 H42A H42B CONECT O43 2 C11 HO43 CONECT C45 4 O36 H45 H45A H45B CONECT C46 4 O37 H46 H46A H46B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO38 1 O38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT HO43 1 O43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT N19 4 C18 C20 C40 C41 CONECT H401 1 C17 CONECT H411 1 C18 END HET TUB 86 HETSYN TUB d-tubocurarine HETNAM TUB (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2' HETNAM 2 TUB -trimethyltubocuraran-2'-ium FORMUL TUB C37 H41 N2 O6 1+ RESIDUE TUC 24 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N1 H5 CONECT C6 3 C3 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C11 O1 H101 H102 CONECT C11 3 C10 O3 OXT CONECT N1 2 C1 C5 CONECT O1 2 C6 C10 CONECT O3 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET TUC 24 HETNAM TUC (isoquinolin-5-yloxy)acetic acid FORMUL TUC C11 H9 N1 O3 RESIDUE TUD 79 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 N26 CONECT N26 3 C24 C25 H26 CONECT C25 4 N26 C26 H251 H252 CONECT C26 4 C25 S27 H261 H262 CONECT S27 4 C26 O28 O29 O30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT O30 2 S27 H30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 O30 END HET TUD 79 HETSYN TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24 HETSYN 2 TUD -YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE HETNAM TUD TAUROCHENODEOXYCHOLIC ACID FORMUL TUD C26 H45 N1 O6 S1 RESIDUE TUH 47 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 O26 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 N8 N11 CONECT C13 3 C15 C12 H13 CONECT C15 3 C13 C16 H15 CONECT C17 3 C14 C16 C18 CONECT C20 3 C18 N19 H20 CONECT C21 4 N19 H21 H21A H21B CONECT C22 4 C24 C2 C23 H22 CONECT C24 4 C22 H24 H24A H24B CONECT C1 3 C6 C2 O25 CONECT C2 3 C22 C1 C3 CONECT C3 3 C4 C2 H3 CONECT N8 3 C7 C9 C12 CONECT C9 3 N8 N10 O27 CONECT N10 3 C9 N11 HN10 CONECT N11 2 C7 N10 CONECT C12 3 C13 N8 C14 CONECT C14 3 C17 C12 H14 CONECT C16 3 C15 C17 N19 CONECT C18 3 C17 C20 H18 CONECT N19 3 C20 C21 C16 CONECT C23 4 C22 H23 H23A H23B CONECT O25 2 C1 HO25 CONECT O26 2 C5 HO26 CONECT O27 1 C9 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET TUH 47 HETNAM TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H- HETNAM 2 TUH indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL TUH C20 H20 N4 O3 RESIDUE TUI 51 CONECT O21 1 C19 CONECT C19 3 O21 N20 N18 CONECT N20 3 C19 C22 H20 CONECT C22 3 N20 S23 N26 CONECT S23 2 C22 C24 CONECT C24 3 S23 S27 C25 CONECT S27 2 C24 C28 CONECT C28 3 S27 N29 C33 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C25 3 C24 N26 H25 CONECT N26 2 C22 C25 CONECT N18 3 C19 C17 H18 CONECT C17 4 N18 C15 H171 H172 CONECT C15 3 C17 N16 N14 CONECT N16 2 C15 C12 CONECT N14 3 C15 C13 H14 CONECT C13 3 N14 C12 H13 CONECT C12 3 N16 C13 C3 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 3 C8 O11 O10 CONECT O11 2 C9 H11 CONECT O10 1 C9 CONECT H11 1 O11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H20 1 N20 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET TUI 51 HETNAM TUI 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)ME HETNAM 2 TUI THYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID FORMUL TUI C21 H18 N6 O4 S2 RESIDUE TUN 27 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 O2 H11C H12C CONECT O2 2 C1 P CONECT P 4 O2 O3 N OXT CONECT O3 1 P CONECT N 3 P C3 C5 CONECT C3 4 N C4 H31C H32C CONECT C4 4 C3 H41C H42C H43C CONECT C5 4 N C6 H51C H52C CONECT C6 4 C5 H61C H62C H63C CONECT OXT 2 P HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 xxCONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 END HET TUN 27 HETNAM TUN ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE FORMUL TUN C6 H16 N1 O3 P1 RESIDUE TUO 37 CONECT CAE 3 CAA CAF HAE CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAG HAC CONECT CAG 3 CAC CAF HAG CONECT CAF 3 CAE CAG CAN CONECT CAN 3 CAF CAM CAO CONECT CAM 3 CAN CAL CAV CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL SAJ CAT CONECT SAJ 4 CAK OAS OAD NAI CONECT OAS 1 SAJ CONECT OAD 1 SAJ CONECT NAI 3 SAJ HNAI HNAA CONECT CAT 3 CAK CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAM CAU NAW CONECT NAW 3 CAV CAO HNAW CONECT CAO 3 CAN NAW CAP CONECT CAP 3 CAO OAH NAQ CONECT OAH 1 CAP CONECT NAQ 3 CAP NAR H13 CONECT NAR 3 NAQ HNAR H14 CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HNAI 1 NAI CONECT HNAA 1 NAI CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNAR 1 NAR CONECT HNAW 1 NAW CONECT H13 1 NAQ CONECT H14 1 NAR END HET TUO 37 HETNAM TUO 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide FORMUL TUO C15 H14 N4 O3 S1 RESIDUE TUR 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAV CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT OAG 2 CAR HOAG CONECT OAH 2 CAW HOAH CONECT CAJ 4 OAB CAT HAJ HAJA CONECT CAK 4 OAC CAW HAK HAKA CONECT OAN 2 CAT CAW CONECT CAR 4 OAG CAT CAV HAR CONECT CAT 4 CAJ OAN CAR HAT CONECT CAV 4 O1 CAR CAW HAV CONECT CAW 4 OAH CAK OAN CAV CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV END HET TUR 45 HETNAM TUR 3-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose FORMUL TUR C12 H22 O11 RESIDUE TUX 71 CONECT C3G 4 C4G C2G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT C2G 4 C3G C1G CZH H2G CONECT C1G 4 C2G O5G H1G1 H1G2 CONECT O5G 2 C5G C1G CONECT O3G 2 C3G C1A CONECT O1A 1 C1A CONECT C1A 3 O3G O1A C2A CONECT C2A 4 C1A C3A H2A2 H2A3 CONECT C3A 4 C2A C4A H3A3 H3A2 CONECT C4A 4 C3A C5A H4A2 H4A3 CONECT C5A 4 C4A C6A H5A3 H5A2 CONECT C6A 4 C5A C7A H6A2 H6A3 CONECT C7A 4 C6A C8A H7A3 H7A2 CONECT C8A 4 C7A C9A H8A2 H8A3 CONECT C9A 4 C8A CAA H9A3 H9A2 CONECT CAA 4 C9A CBA HAA2 HAA3 CONECT CBA 4 CAA CCA HBA3 HBA2 CONECT CCA 4 CBA CDA HCA2 HCA3 CONECT CDA 4 CCA CEA HDA3 HDA2 CONECT CEA 4 CDA HEA1 HEA2 HEA3 CONECT CZH 4 C2G CYH HZH2 HZH3 CONECT CYH 3 CZH OYH NXH CONECT OYH 1 CYH CONECT NXH 3 CYH OXH HNH1 CONECT OXH 2 NXH HOH1 CONECT O4G 2 C4G HOG4 CONECT C6G 4 C5G O6G H6G2 H6G3 CONECT O6G 2 C6G HOG6 CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H2G 1 C2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3A3 1 C3A CONECT H3A2 1 C3A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A3 1 C5A CONECT H5A2 1 C5A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A3 1 C7A CONECT H7A2 1 C7A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H9A3 1 C9A CONECT H9A2 1 C9A CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBA3 1 CBA CONECT HBA2 1 CBA CONECT HCA2 1 CCA CONECT HCA3 1 CCA CONECT HDA3 1 CDA CONECT HDA2 1 CDA CONECT HEA1 1 CEA CONECT HEA2 1 CEA CONECT HEA3 1 CEA CONECT HZH2 1 CZH CONECT HZH3 1 CZH CONECT HNH1 1 NXH CONECT HOH1 1 OXH CONECT HOG4 1 O4G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HOG6 1 O6G END HET TUX 71 HETSYN TUX TU-514 HETNAM TUX 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY- HETNAM 2 TUX 3-O-MYRISTOYL-D-GLUCITOL FORMUL TUX C22 H41 N1 O7 RESIDUE TV4 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 BR8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 HN7 HN7A CONECT BR8 1 C3 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 F19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N20 CONECT C17 3 C12 C16 F18 CONECT F18 1 C17 CONECT F19 1 C13 CONECT N20 3 C16 S21 HN20 CONECT S21 4 N20 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 4 S21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET TV4 41 HETNAM TV4 N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propyl HETNAM 2 TV4 sulfonyl)amino]benzamide FORMUL TV4 C15 H15 Br1 F2 N4 O3 S1 RESIDUE TVN 68 CONECT OBH 2 PBF HOBH CONECT PBF 4 OBH OBI OBG OBE CONECT OBI 1 PBF CONECT OBG 2 PBF HOBG CONECT OBE 2 PBF CBD CONECT CBD 3 OBE CBC CBJ CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD CBK HBJ CONECT CBK 3 CBJ CBA HBK CONECT CBA 3 CBB CBK CAZ CONECT CAZ 4 CBA CAG HAZ HAZA CONECT CAF 4 CAC CAG HAF HAFA CONECT CAC 3 CAF OAD NAB CONECT OAD 1 CAC CONECT NAB 3 CAC CAA H31 CONECT CAA 4 NAB HAA HAAA H32 CONECT CAG 4 CAZ CAF CAH HAG CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 4 NAJ CAW CAL HAK CONECT CAW 4 CAK CAX CAY HAW CONECT CAX 4 CAW HAX HAXA HAXB CONECT CAY 4 CAW HAY HAYA HAYB CONECT CAL 3 CAK OAM NAN CONECT OAM 1 CAL CONECT NAN 3 CAL CAO HNAN CONECT CAO 4 NAN CAT CAP HAO CONECT CAT 3 CAO OAV NAU CONECT OAV 1 CAT CONECT NAU 3 CAT HNAU HNAA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 3 CAP OAS NAR CONECT OAS 1 CAQ CONECT NAR 3 CAQ HNAR HNAB xxCONECT HOBH 1 OBH xxCONECT HOBG 1 OBG CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HNAU 1 NAU CONECT HNAA 1 NAU CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HNAB 1 NAR CONECT H31 1 NAB CONECT H32 1 CAA END HET TVN 68 HETNAM TVN N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl HETNAM 2 TVN ]butanoyl}-L-valyl-L-aspartamide FORMUL TVN C21 H32 N5 O9 P1 RESIDUE TVP 29 CONECT O 1 C11 CONECT C11 3 O C12 N CONECT C12 4 C11 H121 H122 H123 CONECT N 3 C11 C2 C10 CONECT C2 4 N C1 C3 H2 CONECT C1 4 C2 H11C H12C H13C CONECT C10 3 N C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C2 C4 H31C H32C CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H9 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 END HET TVP 29 HETNAM TVP (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE FORMUL TVP C12 H15 N1 O1 RESIDUE TWN 67 CONECT OAG 1 CAE CONECT CAE 3 OAG OAI CAL CONECT OAI 2 CAE CAJ CONECT CAJ 4 OAI CAM HAJ1 HAJ2 CONECT CAM 4 CAJ CAH HAM1 HAM2 CONECT CAH 4 CAM CAO CAB HAH CONECT CAO 4 CAH HAO1 HAO2 HAO3 CONECT CAB 4 CAH OAA CAC HAB CONECT OAA 2 CAB CAD CONECT CAD 4 OAA CAF HAD1 HAD2 CONECT CAF 4 CAD CAN CAC HAF CONECT CAN 4 CAF HAN1 HAN2 HAN3 CONECT CAC 4 CAB CAF CAK HAC CONECT CAK 4 CAC HAK1 HAK2 HAK3 CONECT CAL 4 CAE CAP HAL1 HAL2 CONECT CAP 4 CAL CAW HAP1 HAP2 CONECT CAW 4 CAP CAS HAW1 HAW2 CONECT CAS 4 CAW CAX HAS1 HAS2 CONECT CAX 4 CAS CAT HAX1 HAX2 CONECT CAT 4 CAX CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAR HAV1 HAV2 CONECT CAR 4 CAV CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAY HAQ1 HAQ2 CONECT CAY 4 CAQ HAY1 HAY2 HAY3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAB 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAF 1 CAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAC 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET TWN 67 HETNAM TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUT HETNAM 2 TWN YL LAURATE FORMUL TWN C22 H42 O3 RESIDUE TWO 23 CONECT O1 1 C7 CONECT C7 3 O1 O2 C5 CONECT O2 2 C7 H1 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 O4 C2 CONECT O4 2 C3 C9 CONECT C9 4 O4 H3 H4 H5 CONECT C2 3 C3 O3 C1 CONECT O3 2 C2 C8 CONECT C8 4 O3 H6 H7 H8 CONECT C1 3 C2 C6 H9 CONECT C6 3 C5 C1 H10 CONECT H1 1 O2 CONECT H2 1 C4 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C1 CONECT H10 1 C6 END HET TWO 23 HETSYN TWO VERATRIC ACID HETNAM TWO 3,4-dimethoxybenzoic acid FORMUL TWO C9 H10 O4 RESIDUE TWT 68 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET TWT 68 HETNAM TWT DOCOSANE FORMUL TWT C22 H46 RESIDUE TX1 44 CONECT C1 3 C2 C6 O20 CONECT C2 3 C1 C3 BR23 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR24 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O17 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 O18 O19 CONECT O17 1 C9 CONECT O18 1 N16 CONECT O19 1 N16 CONECT O20 2 C1 C21 CONECT C21 3 O20 O22 C25 CONECT O22 1 C21 CONECT BR23 1 C2 CONECT BR24 1 C4 CONECT C25 3 C21 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 CL31 CONECT CL31 1 C30 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET TX1 44 HETNAM TX1 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)p HETNAM 2 TX1 henyl 2-chlorobenzoate FORMUL TX1 C21 H13 Br2 Cl1 N2 O5 RESIDUE TX2 44 CONECT P 4 N4 O5' OP1 OP3 CONECT S 2 C8' HS CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT N4 3 P C7' HN4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4 C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 1 P CONECT HS 1 S CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT OP3 2 P HOP3 xxCONECT HOP3 1 OP3 END HET TX2 44 HETNAM TX2 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy HETNAM 2 TX2 midine FORMUL TX2 C12 H20 N3 O7 P1 S1 RESIDUE TX3 45 CONECT C1 3 C2 C6 O20 CONECT C2 3 C1 C3 BR18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL17 CONECT CL17 1 C16 CONECT BR18 1 C2 CONECT BR19 1 C4 CONECT O20 2 C1 C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 H29 H29A H29B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET TX3 45 HETNAM TX3 2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl) HETNAM 2 TX3 phenyl 2-methylbenzoate FORMUL TX3 C22 H16 Br2 Cl1 N1 O3 RESIDUE TX4 26 CONECT O7 1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 2 P HO5 CONECT O6 2 P HO6 CONECT O4 2 P C4 CONECT C4 4 O4 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 N H1 CONECT O1 2 C1 HO1 CONECT N 3 C1 ON HN CONECT ON 2 N HON xxCONECT HO5 1 O5 xxCONECT HO6 1 O6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN 1 N CONECT HON 1 ON END HET TX4 26 HETNAM TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE FORMUL TX4 C4 H12 N1 O8 P1 RESIDUE TX5 70 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT O1 2 C1 HO1 CONECT C23 2 C22 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C25 HO3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO1 1 O1 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO3 1 O3 END HET TX5 70 HETSYN TX5 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522 HETNAM TX5 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6 HETNAM 2 TX5 -METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDEN HETNAM 3 TX5 E)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL FORMUL TX5 C27 H40 O3 RESIDUE TXA 54 CONECT OXT 2 CX H1 CONECT CX 3 OXT OX CAX CONECT OX 1 CX CONECT CAX 4 CX CBX NX H2 CONECT CBX 4 CAX CGX OGX H3 CONECT CGX 4 CBX H4 H5 H6 CONECT OGX 2 CBX H7 CONECT NX 3 CAX CCA H8 CONECT CCA 3 NX OP2 OCA CONECT OP2 2 CCA P CONECT OCA 1 CCA CONECT P 4 OP2 OP3 OP1 O5' CONECT OP3 2 P H9 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H10 H11 CONECT C4' 4 C5' C3' O4' H12 CONECT C3' 4 C4' O3' C2' H13 CONECT O3' 2 C3' H14 CONECT C2' 4 C3' O2' C1' H15 CONECT O2' 2 C2' H16 CONECT C1' 4 C2' O4' N9 H17 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H18 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H19 H20 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 OXT CONECT H2 1 CAX CONECT H3 1 CBX CONECT H4 1 CGX CONECT H5 1 CGX CONECT H6 1 CGX CONECT H7 1 OGX CONECT H8 1 NX CONECT H9 1 OP3 CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 C4' CONECT H13 1 C3' CONECT H14 1 O3' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C1' CONECT H18 1 C8 CONECT H19 1 N6 CONECT H20 1 N6 CONECT H21 1 C2 END HET TXA 54 HETNAM TXA threonylcarbamoyladenylate FORMUL TXA C15 H21 N6 O11 P1 RESIDUE TXC 43 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OAO CONECT O 1 C CONECT OAO 2 C CAI CONECT CAI 4 OAO CAH HAI1 HAI2 CONECT CAH 4 CAI OAN HAH1 HAH2 CONECT OAN 2 CAH CAJ CONECT CAJ 4 OAN N9 HAJ1 HAJ2 CONECT N9 3 CAJ C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21N H22N CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT H8 1 C8 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H1 1 N1 END HET TXC 43 HETSYN TXC Valacyclovir HETNAM TXC 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth HETNAM 2 TXC yl L-valinate FORMUL TXC C13 H20 N6 O4 RESIDUE TXD 75 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H7N1 H7N2 CONECT C3N 4 C7N C2N C4N H3N CONECT C2N 4 C3N N1N H2N1 H2N2 CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 4 C5N N1N H6N1 H6N2 CONECT N1N 3 C2N C6N C1'A CONECT C1'A 4 N1N O4'A C2'A H1'A CONECT O4'A 2C1'A C4'A CONECT C2'A 4C1'A O2'A C3'A H2'A CONECT O2'A 2C2'A HO2A CONECT C3'A 4C2'A O3'A C4'A H3'A CONECT O3'A 2C3'A HO3A CONECT C4'A 4O4'A C3'A C5'A H4'A CONECT C5'A 4C4'A O5'A H5'1 H5'2 CONECT O5'A 2C5'A PN CONECT PN 4O5'A O1N O2N O3 CONECT O1N 1 PN CONECT O2N 2 PN HO2N CONECT O3 2 PN PA CONECT PA 4 O3 O2P O1P O5' CONECT O2P 2 PA HO2P CONECT O1P 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'A H5'B CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9A H1' CONECT O4' 2 C4' C1' CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H3N 1 C3N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H1'A 1C1'A CONECT H2'A 1C2'A CONECT HO2A 1O2'A CONECT H3'A 1C3'A CONECT HO3A 1O3'A CONECT H4'A 1C4'A CONECT H5'1 1C5'A CONECT H5'2 1C5'A xxCONECT HO2N 1 O2N xxCONECT HO2P 1 O2P CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A END HET TXD 75 HETNAM TXD 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL TXD C21 H31 N7 O14 P2 RESIDUE TXF 62 CONECT O29 2 C26 H29 CONECT C26 3 O29 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C23 3 C24 C28 C11 CONECT C11 3 C23 C12 C8 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 H16 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C6 C10 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 N1 H21A H22A CONECT N1 3 C2 C31 C30 CONECT C31 4 N1 H311 H312 H313 CONECT C30 4 N1 H301 H302 H303 CONECT H29 1 O29 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 O16 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET TXF 62 HETSYN TXF GSK5182 HETNAM TXF (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY- HETNAM 2 TXF 2-PHENYLPENT-1-ENYL)PHENOL FORMUL TXF C27 H31 N1 O3 RESIDUE TXI 34 CONECT N1 3 C6 C8 H1 CONECT O1 1 C3 CONECT C1 4 C3 CL1 H2 H3 CONECT O2 1 C8 CONECT C2 4 C9 H4 H5 H6 CONECT C3 3 O1 C1 C4 CONECT O3 2 C7 H7 CONECT C4 4 C3 C6 H8 H9 CONECT O4 2 C10 H10 CONECT C5 4 C9 H11 H12 H13 CONECT C6 4 N1 C4 H14 H15 CONECT C7 4 O3 C8 C9 H16 CONECT C8 3 N1 O2 C7 CONECT C9 4 C2 C5 C7 C10 CONECT C10 4 O4 C9 H17 H18 CONECT CL1 1 C1 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 O3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C10 CONECT H18 1 C10 END HET TXI 34 HETNAM TXI (2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethyl HETNAM 2 TXI butanamide FORMUL TXI C10 H18 Cl1 N1 O4 RESIDUE TXL 111 CONECT C1 4 C2 C14 C15 O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 C20 O3 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 O5 H7 CONECT C8 4 C3 C7 C9 C19 CONECT C9 3 C8 C10 O6 CONECT C10 4 C9 C11 O7 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 C18 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C1 C13 H141 H142 CONECT C15 4 C1 C11 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 4 C8 H191 H192 H193 CONECT C20 4 C4 O4 H201 H202 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C35 CONECT O3 2 C4 C42 CONECT O4 2 C5 C20 CONECT O5 2 C7 HO5 CONECT O6 1 C9 CONECT O7 2 C10 HO7 CONECT O8 2 C13 C21 CONECT C21 3 O8 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 HO0 CONECT C23 4 C22 C24 N1 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N1 3 C23 C30 HN1 CONECT C30 3 N1 O11 O12 CONECT O11 1 C30 CONECT O12 2 C30 C31 CONECT C31 4 O12 C32 C33 C34 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C31 H341 H342 H343 CONECT C35 3 O2 O13 C36 CONECT O13 1 C35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 O3 O14 C43 CONECT O14 1 C42 CONECT C43 4 C42 H431 H432 H433 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H22 1 C22 CONECT HO0 1 O10 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET TXL 111 HETNAM TXL TAXOTERE FORMUL TXL C43 H53 N1 O14 RESIDUE TXN 127 CONECT PV 4 O1V O2V O3E O5C CONECT PY 4 O1Y O2Y O3C O5D CONECT PZ 4 O1Z O2Z O3D O5B CONECT O126 2 C3B HO12 CONECT C1C 4 N1C C4C H1C H1CA CONECT N1C 3 C1C C2C C6C CONECT C1D 4 C2D O4D N9N H1D CONECT C1E 4 C2E O4E N9G H1E CONECT N1G 2 C2G C6G CONECT N1I 2 C2I C6I CONECT N1N 2 C2N C6N CONECT O1V 1 PV CONECT O1Y 1 PY CONECT O1Z 2 PZ HO1Z CONECT C2C 4 N1C C3C H2C H2CA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D C6D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E C6E CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN2G HN2A CONECT C2I 3 N1I N3I H2I CONECT C2N 3 N1N N2N N3N CONECT N2N 3 C2N HN2N HN2B CONECT O2V 2 PV HO2V CONECT O2Y 2 PY HO2Y CONECT O2Z 1 PZ CONECT C3B 4O126 C4B H3B H3BA CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 PY C3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 PZ C3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 PV C3E CONECT N3G 2 C2G C4G CONECT N3I 2 C2I C4I CONECT N3N 3 C2N C4N HN3N CONECT C4B 4 C3B C5B H4B H4BA CONECT C4C 4 C1C C3C C5C H4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C1E C4E CONECT C4G 3 N3G C5G N9G CONECT C4I 3 N3I C5I C9I CONECT C4N 3 N3N C5N N9N CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PZ C5B CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PV C5C CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PY C5D CONECT C5E 4 C4E O5E H5E H5EA CONECT O5E 2 C5E HO5E CONECT C5G 3 C4G C6G N7G CONECT C5I 3 C4I C6I N7I CONECT C5N 3 C4N C6N N7N CONECT C6C 4 N1C C9I H6C H6CA CONECT C6D 4 O2D H6D H6DA H6DB CONECT C6E 4 O2E H6E H6EA H6EB CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT C6I 3 N1I C5I N6I CONECT N6I 3 C6I HN6I HN6A CONECT C6N 3 N1N C5N O6N CONECT O6N 1 C6N CONECT N7G 2 C5G C8G CONECT N7I 3 C5I C8I HN7I CONECT N7N 2 C5N C8N CONECT C8G 4 N7G N9G H8G H8GA CONECT C8I 3 N7I C9I H8I CONECT C8N 3 N7N N9N H8N CONECT N9G 3 C1E C4G C8G CONECT C9I 3 C4I C6C C8I CONECT N9N 3 C1D C4N C8N CONECT HO12 1O126 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E xxCONECT HO1Z 1 O1Z CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT HN2G 1 N2G CONECT HN2A 1 N2G CONECT H2I 1 C2I CONECT HN2N 1 N2N CONECT HN2B 1 N2N xxCONECT HO2V 1 O2V xxCONECT HO2Y 1 O2Y CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H3E 1 C3E CONECT HN3N 1 N3N CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5E 1 C5E CONECT H5EA 1 C5E CONECT HO5E 1 O5E CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6DB 1 C6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H6EB 1 C6E CONECT HN6I 1 N6I CONECT HN6A 1 N6I CONECT H8G 1 C8G CONECT H8GA 1 C8G CONECT H8I 1 C8I CONECT H8N 1 C8N CONECT HN7I 1 N7I END HET TXN 127 HETNAM TXN (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-y HETNAM 2 TXN l)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-ami HETNAM 3 TXN no-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4 HETNAM 4 TXN -methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]ox HETNAM 5 TXN y}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)m HETNAM 6 TXN ethyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methy HETNAM 7 TXN l)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrog HETNAM 8 TXN en (S)-phosphate FORMUL TXN C37 H52 N15 O20 P3 RESIDUE TXP 80 CONECT O2N 2 PN HO2N CONECT PN 4 O2N O1N O5'A O3 CONECT O1N 1 PN CONECT O5'A 2 PN C5'A CONECT C5'A 4O5'A C4'A H5'1 H5'2 CONECT C4'A 4C5'A C3'A O4'A H4'A CONECT C3'A 4C4'A O3'A C2'A H3'A CONECT O3'A 2C3'A HO3A CONECT C2'A 4C3'A O2'A C1'A H2'A CONECT O2'A 2C2'A HO2' CONECT C1'A 4C2'A N1N O4'A H1'A CONECT N1N 3C1'A C6N C2N CONECT C6N 4 N1N C5N H6N1 H6N2 CONECT C5N 3 C6N C4N H5N CONECT C4N 3 C5N C3N H4N CONECT C3N 4 C4N C7N C2N H3N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C2N 4 N1N C3N H2N1 H2N2 CONECT O4'A 2C4'A C1'A CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'A H5'B CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9A H1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' P2 CONECT P2 4 O2' OP3 OP2 OP1 CONECT OP3 2 P2 HOP3 CONECT OP2 2 P2 HOP2 CONECT OP1 1 P2 CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A xxCONECT HO2N 1 O2N CONECT H5'1 1C5'A CONECT H5'2 1C5'A CONECT H4'A 1C4'A CONECT H3'A 1C3'A CONECT HO3A 1O3'A CONECT H2'A 1C2'A CONECT HO2' 1O2'A CONECT H1'A 1C1'A CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N 1 C3N xxCONECT HO2A 1 O2A CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A END HET TXP 80 HETNAM TXP 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHO HETNAM 2 TXP SPHATE FORMUL TXP C21 H32 N7 O17 P3 RESIDUE TXQ 28 CONECT O18 1 C9 CONECT C9 3 O18 C8 C2 CONECT C8 3 C9 C13 C7 CONECT C13 3 C8 O17 C12 CONECT O17 2 C13 HO17 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C14 H11 CONECT C14 3 C11 O16 C7 CONECT O16 2 C14 HO16 CONECT C7 3 C8 C14 C10 CONECT C10 3 C7 O19 C1 CONECT O19 1 C10 CONECT C2 3 C9 C1 C3 CONECT C1 3 C10 C2 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O20 C6 CONECT O20 2 C5 HO20 CONECT C6 3 C1 C5 O15 CONECT O15 2 C6 HO15 CONECT HO17 1 O17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO16 1 O16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO20 1 O20 CONECT HO15 1 O15 END HET TXQ 28 HETSYN TXQ 1,2,5,8-tetrahydroxy-anthraquinone HETNAM TXQ 1,2,5,8-tetrahydroxyanthracene-9,10-dione FORMUL TXQ C14 H8 O6 RESIDUE TXS 42 CONECT C21 4 C22 N25 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C21 C24 C5' CONECT C5' 4 N25 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HN3 1 N3 END HET TXS 42 HETSYN TXS 5'-deoxy-5'-pyrrolidin-1-ylthymidine HETNAM TXS 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofu HETNAM 2 TXS ranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione FORMUL TXS C14 H21 N3 O4 RESIDUE TXT 110 CONECT C1A 4 C2A N4B C7A H1A CONECT C1B 4 C2B O4C O5B H1B CONECT C1C 4 C2C O4D O5C H1C CONECT C1D 4 C2D O4E O5D H1D CONECT C1E 4 O1E C2E O5E H1E CONECT O1E 2 C1E HO1E CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C4B 4 C3B N4B C5B H4B CONECT N4B 3 C1A C4B HN4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1B C4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1C C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C1D C4E CONECT C5A 4 C4A C6A C7A H5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C1E C5E CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B H6B H6BA H6BB CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT C7A 4 C1A C5A H7A H7AA CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT HO1E 1 O1E CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4B 1 N4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6BB 1 C6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E CONECT H7A 1 C7A CONECT H7AA 1 C7A END HET TXT 110 HETNAM TXT 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hy HETNAM 2 TXT droxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1- HETNAM 3 TXT >4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosy HETNAM 4 TXT l-(1->4)-alpha-D-glucopyranose FORMUL TXT C31 H55 N1 O23 RESIDUE TXZ 40 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S6 H6 H6A CONECT S6 2 C6 HS6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O4P 2 P CB CONECT OXT 2 C HOXT CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HS6 1 S6 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT HOXT 1 OXT END HET TXZ 40 HETNAM TXZ O-phosphono-N-(6-sulfanylhexanoyl)-L-threonine FORMUL TXZ C10 H20 N1 O7 P1 S1 RESIDUE TY0 39 CONECT N 3 C2 H H2 CONECT O 1 C CONECT O2 2 C6 C8 CONECT O3 2 C4 H1 CONECT C1 4 C2 C5 H3 H4 CONECT C2 4 N C1 C H5 CONECT C 3 O C2 C4 CONECT C4 4 O3 C H6 H7 CONECT C5 3 C1 C9 C10 CONECT C6 3 O2 C11 C12 CONECT C7 4 C8 H8 H9 H10 CONECT C8 4 O2 C7 C13 C14 CONECT C9 3 C5 C11 H11 CONECT C10 3 C5 C12 H12 CONECT C11 3 C6 C9 H13 CONECT C12 3 C6 C10 H14 CONECT C13 4 C8 H15 H16 H17 CONECT C14 4 C8 H18 H19 H20 CONECT H 1 N CONECT H1 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H2 1 N END HET TY0 39 HETSYN TY0 Z-Phe-Tyr(OBut)-COCHO HETNAM TY0 (3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-o HETNAM 2 TY0 ne FORMUL TY0 C14 H21 N1 O3 RESIDUE TY1 36 CONECT N 3 CA H H2 CONECT CG 3 CZ CD1 CD2 CONECT OH 2 CL CBL CONECT CL 3 OH CE1 CE2 CONECT CZ 4 CG CA HZ HZA CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBL HAC HACA HACB CONECT CBL 4 OH CAA CAB CAC CONECT C 3 CA O OXT CONECT CA 4 N CZ C HA CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CL CD1 HE1 CONECT CE2 3 CL CD2 HE2 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET TY1 36 HETNAM TY1 O-tert-butyl-L-tyrosine FORMUL TY1 C13 H19 N1 O3 RESIDUE TY2 26 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HA1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HA CONECT CD2 3 CG CE2 HC CONECT CE1 3 CD1 CZ HD CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NE2 3 CE2 HE21 HE22 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA1 1 CB CONECT HB2 1 CB CONECT HOT 1 OXT CONECT HA 1 CD1 CONECT HC 1 CD2 CONECT HD 1 CE1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HH 1 OH END HET TY2 26 HETNAM TY2 3-AMINO-L-TYROSINE FORMUL TY2 C9 H12 N2 O3 RESIDUE TY3 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE2 2 CE2 HE2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 OE2 CONECT HH 1 OH END HET TY3 25 HETNAM TY3 3-HYDROXY-L-TYROSINE FORMUL TY3 C9 H11 N1 O4 RESIDUE TY4 45 CONECT C1 3 C2 C6 O20 CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL17 CONECT CL17 1 C16 CONECT C18 4 C2 H18 H18A H18B CONECT BR19 1 C4 CONECT O20 2 C1 C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 CL30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 CL29 CONECT CL29 1 C28 CONECT CL30 1 C26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 END HET TY4 45 HETNAM TY4 4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-m HETNAM 2 TY4 ethylphenyl 2,4-dichlorobenzoate FORMUL TY4 C22 H15 Br1 Cl3 N1 O3 RESIDUE TY5 37 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H32 CONECT N 3 CA H H2 CONECT CB 4 CA CG H41 H41A CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H43 CONECT CE2 3 CD2 CZ H44 CONECT CZ 3 CE2 CE1 OH CONECT CE1 3 CZ CD1 H46 CONECT CD1 3 CG CE1 H47 CONECT OH 2 CZ C49 CONECT C49 4 OH C50 H49 H49A CONECT C50 3 C49 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C50 C54 H55 CONECT H32 1 CA CONECT H 1 N CONECT H41 1 CB CONECT H41A 1 CB CONECT H43 1 CD2 CONECT H44 1 CE2 CONECT H46 1 CE1 CONECT H47 1 CD1 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET TY5 37 HETNAM TY5 O-benzyl-L-tyrosine FORMUL TY5 C16 H17 N1 O3 RESIDUE TY8 28 CONECT C 3 CA O OXT CONECT N 3 CA HN HNA CONECT C1 3 C2 C6 CB CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 O2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 O4A CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H4 CONECT C6 3 C1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 C1 CA HB HBA CONECT O2A 2 O2 HO2A CONECT O4A 2 O4 HO4A CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 O5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO2A 1 O2A CONECT HO4A 1 O4A CONECT HXT 1 OXT END HET TY8 28 HETNAM TY8 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine FORMUL TY8 C9 H11 N1 O7 RESIDUE TY9 28 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C6 CB CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 O3A CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 O4A CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H61 CONECT C6 3 C1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 C1 CA HB HBA CONECT O3A 2 O3 HO3A CONECT O4A 2 O4 HO4A CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H61 1 O5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HXT 1 OXT END HET TY9 28 HETNAM TY9 3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine FORMUL TY9 C9 H11 N1 O7 RESIDUE TYA 58 CONECT OPP 2 P C CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT NH2 3 CA HN1 HN2 CONECT CA 4 NH2 C CB HA CONECT C 4 OPP CA H1 H2A CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HN1 1 NH2 CONECT HN2 1 NH2 CONECT HA 1 CA CONECT H1 1 C CONECT H2A 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET TYA 58 HETNAM TYA PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL EST HETNAM 2 TYA ER ADENOSIN-5'YL ESTER FORMUL TYA C19 H24 N6 O8 P1 1- RESIDUE TYB 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET TYB 23 HETNAM TYB TYROSINAL FORMUL TYB C9 H11 N1 O2 RESIDUE TYC 25 CONECT N 3 CA H0 H CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT OH 2 CZ HH CONECT CZ 3 CE1 CE2 OH CONECT NXT 3 C HT21 HT22 CONECT H0 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HT21 1 NXT CONECT HT22 1 NXT END HET TYC 25 HETNAM TYC L-TYROSINAMIDE FORMUL TYC C9 H12 N2 O2 RESIDUE TYD 41 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET TYD 41 HETNAM TYD THYMIDINE-5'-DIPHOSPHATE FORMUL TYD C10 H16 N2 O11 P2 RESIDUE TYE 25 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TYE 25 HETSYN TYE tyrosinol HETNAM TYE 4-[(2S)-2-amino-3-hydroxypropyl]phenol FORMUL TYE C9 H13 N1 O2 RESIDUE TYF 23 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C7 HO3 CONECT C4 3 C3 C5 C9 CONECT O4 2 C2 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET TYF 23 HETNAM TYF (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid FORMUL TYF C9 H10 O4 RESIDUE TYI 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYI 24 HETNAM TYI 3,5-DIIODOTYROSINE FORMUL TYI C9 H9 I2 N1 O3 RESIDUE TYJ 29 CONECT N 3 CA CN H2 CONECT CA 4 N C CB7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CB7 4 CA CG5 HB14 HB26 CONECT CG5 3 CB7 CD12 CD21 CONECT CD12 3 CG5 CE11 OG1 CONECT CD21 3 CG5 CE21 HD23 CONECT CE11 3CD12 CZ1 HE12 CONECT CE21 3CD21 CZ1 OZ CONECT CZ1 3CE11 CE21 OH1 CONECT OZ 2CE21 HOZ CONECT OH1 2 CZ1 HO1 CONECT HA 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB14 1 CB7 CONECT HB26 1 CB7 CONECT HD23 1CD21 CONECT HE12 1CE11 CONECT HOZ 1 OZ CONECT HO1 1 OH1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT OG1 2CD12 HG1 CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET TYJ 29 HETNAM TYJ 2,5-dihydroxy-N-methyl-L-tyrosine FORMUL TYJ C10 H13 N1 O5 RESIDUE TYK 141 CONECT C19 4 C20 C6 H191 H192 CONECT C20 3 C19 O20 H20 CONECT O20 1 C20 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C19 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C21 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C22 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 C23 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C21 4 C8 H211 H212 H213 CONECT C22 4 C12 H221 H222 H223 CONECT C23 4 C14 O1C H231 H232 CONECT O1 1 C1 CONECT O3 2 C3 H03 CONECT O9 1 C9 CONECT O15 2 C1 C15 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A N3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A H02A CONECT N3A 3 C3A C7A C8A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B HC1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O3B 2 C3B H03B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C HC1C CONECT C2C 4 C1C C3C O2C HC2C CONECT C3C 4 C2C C4C O3C HC3C CONECT C4C 4 C3C C5C O4C HC4C CONECT C5C 4 C4C C6C O5C HC5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT C7C 4 O2C H7C1 H7C2 H7C3 CONECT C8C 4 O3C H8C1 H8C2 H8C3 CONECT O1C 2 C23 C1C CONECT O2C 2 C2C C7C CONECT O3C 2 C3C C8C CONECT O4C 2 C4C H04C CONECT O5C 2 C1C C5C CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H03 1 O3 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H02A 1 O2A CONECT HC1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H03B 1 O3B CONECT HO4B 1 O4B CONECT HC1C 1 C1C CONECT HC2C 1 C2C CONECT HC3C 1 C3C CONECT HC4C 1 C4C CONECT HC5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H04C 1 O4C END HET TYK 141 HETNAM TYK TYLOSIN FORMUL TYK C46 H77 N1 O17 RESIDUE TYL 20 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 C HN CONECT C 3 N CM O CONECT CM 4 C HM1 HM2 HM3 CONECT O4 2 C4 HO4 CONECT O 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HO4 1 O4 END HET TYL 20 HETNAM TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL) FORMUL TYL C8 H9 N1 O2 RESIDUE TYM 61 CONECT P 4 O1P O2P O5' OPP CONECT O1P 2 P H1PO CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1'C CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' H2'C CONECT O2' 2 C2' H2'O CONECT C3' 4 C4' C2' O3' H3'C CONECT O3' 2 C3' H3'O CONECT NH3 3 CA HH31 HH32 CONECT CA 4 NH3 CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3C CONECT CD1 3 CG NE1 HD1C CONECT NE1 3 CE2 CD1 HE1N CONECT CZ2 3 CE2 CH2 HZ2C CONECT CZ3 3 CE3 CH2 HZ3C CONECT CH2 3 CZ2 CZ3 HH2C CONECT C 3 CA O OPP CONECT O 1 C CONECT OPP 2 P C xxCONECT H1PO 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HE3C 1 CE3 CONECT HD1C 1 CD1 CONECT HE1N 1 NE1 CONECT HZ2C 1 CZ2 CONECT HZ3C 1 CZ3 CONECT HH2C 1 CH2 END HET TYM 61 HETNAM TYM TRYPTOPHANYL-5'AMP FORMUL TYM C21 H24 N7 O8 P1 RESIDUE TYN 39 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT O1 2 N1 N2 CONECT N1 3 O1 C1 HN1 CONECT N2 3 O1 C6 HN2 CONECT N3 3 C2 HN31 HN32 CONECT C1 3 N1 C2 C6 CONECT C2 3 N3 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 OC C4 C6 CONECT C6 3 N2 C1 C5 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H3 1 C3 CONECT H4 1 C4 END HET TYN 39 HETNAM TYN AMINOBENZOFURAZAN-O-TYROSINE FORMUL TYN C15 H16 N4 O4 RESIDUE TYO 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 OE1 HE1 CONECT OE1 2 CE1 HOE1 CONECT CD2 3 CG CE2 HD21 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH HZ CONECT OH 2 CZ OH1 CONECT OH1 2 OH HOH1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOE1 1 OE1 CONECT HD21 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOH1 1 OH1 CONECT HXT 1 OXT END HET TYO 28 HETNAM TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEP HETNAM 2 TYO TA-4,6-DIENOIC ACID FORMUL TYO C9 H13 N1 O5 RESIDUE TYP 35 CONECT N 3 CA CP H CONECT CA 4 N C CB HA CONECT C 3 CA O NP CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CD2 3 CG CE2 HD2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NP 3 C CAP CDP CONECT CAP 4 NP CP CBP HAP CONECT CP 3 N CAP OP CONECT OP 1 CP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 NP CGP HDP1 HDP2 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP END HET TYP 35 HETSYN TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRA HETSYN 2 TYP ZINE-1,4-DIONE HETNAM TYP CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR FORMUL TYP C14 H16 N2 O3 RESIDUE TYQ 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OZ CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N5 CONECT CZ 3 CE1 CE2 OH CONECT OZ 2 CD1 HZ CONECT N5 3 CE2 HN51 HN52 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 OZ CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYQ 27 HETNAM TYQ 3-AMINO-6-HYDROXY-TYROSINE FORMUL TYQ C9 H12 N2 O4 RESIDUE TYR 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYR 24 HETNAM TYR TYROSINE FORMUL TYR C9 H11 N1 O3 RESIDUE TYS 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ S CONECT S 4 OH O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO3 1 O3 CONECT HXT 1 OXT END HET TYS 28 HETNAM TYS O-SULFO-L-TYROSINE FORMUL TYS C9 H11 N1 O6 S1 RESIDUE TYT 44 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C2 C3 H3 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 H19 CONECT O2 1 C2 CONECT C3 4 C1 C4 H4 H5 CONECT C4 4 C3 C5 C18 H6 CONECT C5 3 C4 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H20 CONECT C8 3 C7 N2 C18 CONECT N2 2 C8 C9 CONECT C9 4 N2 C10 C11 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C9 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT C18 4 C4 C8 H17 H18 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H19 1 O1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H20 1 O4 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 END HET TYT 44 HETSYN TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO HETSYN 2 TYT )-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID HETNAM TYT TYROSINE DERIVATIVE FORMUL TYT C18 H20 N2 O4 RESIDUE TYU 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 4 N1 C5 H61 H62 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C6 C4 H51 H52 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET TYU 33 HETSYN TYU 1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL) HETSYN 2 TYU -4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE HETNAM TYU TETRAHYDROURIDINE FORMUL TYU C9 H16 N2 O6 RESIDUE TYV 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET TYV 22 HETNAM TYV TYVELOSE FORMUL TYV C6 H12 O4 RESIDUE TYW 26 CONECT C 4 O CA OXT H1 CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 O CONECT HXT 1 OXT CONECT H1 1 C END HET TYW 26 HETNAM TYW (2S)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol FORMUL TYW C9 H13 N1 O3 RESIDUE TYX 31 CONECT N 3 CA HN1A HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB C8 CONECT C6 3 C5 C1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C7 3 C8 O1 N1 CONECT C8 4 SG C7 H81 H82 CONECT C3 3 C4 N1 C2 CONECT C1 3 C6 C2 H1 CONECT O1 1 C7 CONECT N1 3 C7 C3 HN1 CONECT C2 3 C3 C1 H2 CONECT OXT 2 C HOXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HOXT 1 OXT END HET TYX 31 HETNAM TYX S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE FORMUL TYX C11 H14 N2 O3 S1 RESIDUE TYY 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OZ CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N5 CONECT CZ 3 CE1 CE2 OH CONECT OZ 1 CD1 CONECT N5 2 CE2 HN5 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN5 1 N5 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYY 25 HETNAM TYY 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANIN HETNAM 2 TYY E FORMUL TYY C9 H10 N2 O4 RESIDUE TYZ 22 CONECT O1 1 C7 CONECT O2 2 C7 H1 CONECT C7 3 O1 O2 C3 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N CONECT C1 3 C6 C2 HA CONECT C2 3 C3 C1 H2 CONECT C8 3 N O4 C9 CONECT N 3 C6 C8 HN CONECT O4 1 C8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT H1 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET TYZ 22 HETNAM TYZ PARA ACETAMIDO BENZOIC ACID FORMUL TYZ C9 H9 N1 O3 RESIDUE TZ1 34 CONECT C1 3 C2 C6 H1 CONECT N1 2 C2 C7 CONECT O1 1 C12 CONECT S1 2 C9 C10 CONECT CL1 1 C6 CONECT C2 3 C1 N1 C3 CONECT N2 2 N3 C11 CONECT S2 2 C10 C11 CONECT C3 3 C2 C4 C9 CONECT N3 2 N2 C10 CONECT S3 2 C13 C16 CONECT C4 3 C3 C5 H4 CONECT N4 3 C11 C12 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 CL1 C5 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1 C3 C8 CONECT C10 3 S1 S2 N3 CONECT C11 3 N2 S2 N4 CONECT C12 3 O1 N4 C13 CONECT C13 3 S3 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S3 C15 H16 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TZ1 34 HETNAM TZ1 N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol HETNAM 2 TZ1 -2-yl}thiophene-2-carboxamide FORMUL TZ1 C16 H9 Cl1 N4 O1 S3 RESIDUE TZ4 95 CONECT N3 3 C19 HN31 HN32 CONECT C19 3 N3 C18 C15 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C14 C4 CONECT C14 3 C16 C15 C7 CONECT C15 3 C19 C14 H15 CONECT C7 3 C14 C8 N2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C4 3 C16 C3 C6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N1 C5 CONECT N1 3 C1 HN11 HN12 CONECT C6 3 C4 C5 N2 CONECT C5 3 C1 C6 H5 CONECT N2 3 C7 C6 C20 CONECT C20 4 N2 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N4 C27 CONECT N4 2 C26 N5 CONECT N5 2 N4 N6 CONECT N6 3 N5 C27 C28 CONECT C27 3 C26 N6 H27 CONECT C28 4 N6 C29 H281 H282 CONECT C29 4 C28 N7 H291 H292 CONECT N7 3 C29 C30 HN7 CONECT C30 3 N7 C31 C39 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C33 3 C31 C34 N8 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT N8 2 C33 C37 CONECT C37 3 N8 C38 C39 CONECT C38 4 C37 C42 H381 H382 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C38 C41 H421 H422 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET TZ4 95 HETNAM TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9- HETNAM 2 TZ4 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHE HETNAM 3 TZ4 NANTHRIDINIUM FORMUL TZ4 C42 H45 N8 1+ RESIDUE TZ5 95 CONECT N2 3 C8 HN21 HN22 CONECT C8 3 N2 C7 C19 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C18 C4 CONECT C19 3 C8 C18 H19 CONECT C18 3 C5 C19 N3 CONECT N3 3 C18 C11 C20 CONECT C11 3 N3 C12 C10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C10 3 C11 C9 C4 CONECT C9 3 C10 C1 H9 CONECT C4 3 C5 C10 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C9 C2 N1 CONECT N1 3 C1 HN11 HN12 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N4 C27 CONECT N4 3 C26 N5 C28 CONECT N5 2 N4 N6 CONECT N6 2 N5 C27 CONECT C27 3 C26 N6 H27 CONECT C28 4 N4 C29 H281 H282 CONECT C29 4 C28 N7 H291 H292 CONECT N7 3 C29 C30 HN7 CONECT C30 3 N7 C31 C39 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C33 3 C31 C34 N8 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT N8 2 C33 C37 CONECT C37 3 N8 C38 C39 CONECT C38 4 C37 C42 H381 H382 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C38 C41 H421 H422 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET TZ5 95 HETNAM TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9- HETNAM 2 TZ5 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHE HETNAM 3 TZ5 NANTHRIDINIUM FORMUL TZ5 C42 H45 N8 1+ RESIDUE TZA 30 CONECT NH 3 CZ HNH1 HNH2 CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 HE22 CONECT CD2 3 CE2 CG HD22 CONECT CE1 3 CZ CD1 HE11 CONECT CD1 3 CE1 CG HD11 CONECT CG 4 CD2 CD1 CX HCG CONECT CX 4 CG CB HCX1 HCX2 CONECT CB 4 CX CA HCB1 HCB2 CONECT CA 4 CB N C HCA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HCZ 1 CZ CONECT HE22 1 CE2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HD11 1 CD1 CONECT HCG 1 CG CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET TZA 30 HETSYN TZA 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID HETNAM TZA TRANS-AMICLENOMYCIN FORMUL TZA C10 H16 N2 O2 RESIDUE TZB 22 CONECT C31 3 C41 C21 HC3 CONECT C41 4 C31 HC1 HC2 HC3A CONECT C21 3 C31 N C2 CONECT N 3 C21 HN1 HN2 CONECT C2 3 C21 S6 N1 CONECT S6 2 C2 C4 CONECT C4 4 S6 C5 HC41 HC42 CONECT C5 4 C4 C6 N1 HC5 CONECT O7 1 C6 CONECT C6 3 C5 O7 O71 CONECT N1 2 C2 C5 CONECT O71 2 C6 HO' CONECT HC3 1 C31 CONECT HC1 1 C41 CONECT HC2 1 C41 CONECT HC3A 1 C41 CONECT HN1 1 N CONECT HN2 1 N CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO' 1 O71 END HET TZB 22 HETNAM TZB (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZO HETNAM 2 TZB LE-4-CARBOXYLIC ACID FORMUL TZB C7 H10 N2 O2 S1 RESIDUE TZC 14 CONECT N1 3 N2 C5 C6 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C6 3 N1 N7 N8 CONECT N7 3 C6 HN71 HN72 CONECT N8 3 C6 HN81 HN82 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET TZC 14 HETNAM TZC 1,2,4-TRIAZOLE-CARBOXAMIDINE FORMUL TZC C3 H6 N5 1+ RESIDUE TZD 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 OC2 S1 CONECT OC2 1 C2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B xxCONECT H13 1 O13 xxCONECT H21 1 O21 xxCONECT H23 1 O23 END HET TZD 45 HETSYN TZD THIAMIN THIAZOLONE DIPHOSPHATE HETNAM TZD 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL- HETNAM 2 TZD 2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DI HETNAM 3 TZD PHOSPHATE FORMUL TZD C12 H18 N4 O8 P2 S1 RESIDUE TZE 18 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 CM CONECT C3 3 C2 S1 C1' CONECT S1 2 C1 C3 CONECT CM 4 C2 H1M H2M H3M CONECT C1' 4 C3 C2' H11' H12' CONECT C2' 4 C1' OXT H21' H22' CONECT OXT 2 C2' HXT CONECT H1 1 C1 CONECT H1M 1 CM CONECT H2M 1 CM CONECT H3M 1 CM CONECT H11' 1 C1' CONECT H12' 1 C1' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT HXT 1 OXT END HET TZE 18 HETSYN TZE 4-METHYL-5-HYDROXYETHYLTHIAZOLE HETNAM TZE 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL FORMUL TZE C6 H9 N1 O1 S1 RESIDUE TZF 19 CONECT CAD 3 CAB CAK H1 CONECT CAB 3 CAD CAJ H2 CONECT CAJ 3 CAB OAA CAC CONECT OAA 2 CAJ H3 CONECT CAC 3 CAJ CAE H4 CONECT CAE 3 CAC CAK H5 CONECT CAK 3 CAD CAE NAL CONECT NAL 3 CAK CAG NAI CONECT CAG 3 NAL NAH H6 CONECT NAH 2 CAG CAF CONECT CAF 3 NAH NAI H7 CONECT NAI 2 NAL CAF CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 OAA CONECT H4 1 CAC CONECT H5 1 CAE CONECT H6 1 CAG CONECT H7 1 CAF END HET TZF 19 HETNAM TZF 4-(1H-1,2,4-triazol-1-yl)phenol FORMUL TZF C8 H7 N3 O1 RESIDUE TZG 34 CONECT N1 3 C6 O1 O2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 N1 C5 C1 CONECT C7 4 C8 C3 H7 H7A CONECT C8 4 C7 C12 N2 H8 CONECT C10 4 C9 C11 H10 H10A CONECT O4 1 C12 CONECT C12 3 C8 O4 O5 CONECT O5 2 C12 HO5 CONECT N2 3 C8 HN2 HN2A CONECT C3 3 C4 C7 C2 CONECT CL1 1 C5 CONECT O1 1 N1 CONECT O2 1 N1 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C9 CONECT C9 4 C10 C2 H9 H9A CONECT C11 3 C10 O7 O6 CONECT O7 1 C11 CONECT O6 2 C11 HO6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO6 1 O6 END HET TZG 34 HETNAM TZG (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitropheny HETNAM 2 TZG l)propionic acid FORMUL TZG C12 H13 Cl1 N2 O6 RESIDUE TZL 20 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET TZL 20 HETNAM TZL 2-(SEC-BUTYL)THIAZOLE FORMUL TZL C7 H11 N1 S1 RESIDUE TZM 23 CONECT CAG 3 CAK CAL H1 CONECT CAK 3 CAG NAA CAC CONECT NAA 3 CAK H2 H3 CONECT CAC 3 CAK CAB H4 CONECT CAB 3 CAC CAD H5 CONECT CAD 3 CAB CAL H6 CONECT CAL 3 CAG CAD CAH CONECT CAH 4 CAL NAM H7 H8 CONECT NAM 3 CAH NAJ CAF CONECT NAJ 2 NAM CAE CONECT CAE 3 NAJ NAI H9 CONECT NAI 2 CAE CAF CONECT CAF 3 NAM NAI H10 CONECT H1 1 CAG CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAC CONECT H5 1 CAB CONECT H6 1 CAD CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 CAE CONECT H10 1 CAF END HET TZM 23 HETNAM TZM 3-(1H-1,2,4-triazol-1-ylmethyl)aniline FORMUL TZM C9 H10 N4 RESIDUE TZO 11 CONECT C2 3 N1 S3 HC21 CONECT N1 2 C2 C5 CONECT S3 2 C2 C4 CONECT C5 3 N1 C4 C6 CONECT C4 3 S3 C5 HC41 CONECT C6 3 C5 O7 O61 CONECT O7 1 C6 CONECT O61 2 C6 HO' CONECT HC21 1 C2 CONECT HC41 1 C4 CONECT HO' 1 O61 END HET TZO 11 HETNAM TZO 1,3-THIAZOLE-4-CARBOXYLIC ACID FORMUL TZO C4 H3 N1 O2 S1 RESIDUE TZP 23 CONECT N3 2 C2 C4 CONECT C2 3 N3 S1 H21 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 2 P1 HO11 CONECT O2 1 P1 CONECT O3 2 P1 HO31 CONECT H21 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 xxCONECT HO11 1 O1 xxCONECT HO31 1 O3 END HET TZP 23 HETNAM TZP 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE FORMUL TZP C6 H10 N1 O4 P1 S1 RESIDUE TZT 117 CONECT C6 4 C5 H6 H6A H6B CONECT C5 4 C6 C7 C4 H5 CONECT C7 4 C5 H7 H7A H7B CONECT C4 4 C5 N2 C8 H4 CONECT N2 3 C4 C3 C1 CONECT C3 4 N2 H3 H3A H3B CONECT C1 4 N2 H1 H1A H1B CONECT C8 3 C4 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C15 H11 CONECT C12 4 C11 C14 C13 H12 CONECT C14 4 C12 H14 H14A H14B CONECT C13 4 C12 H13 H13A H13B CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C78 C18 CONECT C78 4 N17 H78 H78A H78B CONECT C18 4 N17 C19 C23 H18 CONECT C19 4 C18 C22 C20 H19 CONECT C22 4 C19 H22 H22A H22B CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT C23 4 C18 O24 C26 H23 CONECT O24 2 C23 C25 CONECT C25 4 O24 H25 H25A H25B CONECT C26 4 C23 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 N29 C32 C34 H33 CONECT C34 4 C33 O35 C37 H34 CONECT O35 2 C34 C36 CONECT C36 4 O35 H36 H36A H36B CONECT C37 4 C34 C38 C39 H37 CONECT C38 4 C37 H38 H38A H38B CONECT C39 3 C37 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 3 C43 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H78B 1 C78 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET TZT 117 HETSYN TZT TZT-1027 HETNAM TZT SOBLIDOTIN FORMUL TZT C39 H67 N5 O6 RESIDUE TZY 39 CONECT C7 3 C3 N12 H7 CONECT C9 3 N6 O4 H9 CONECT C13 3 C8 C16 H13 CONECT C21 4 C17 C24 C23 H21 CONECT C8 3 C13 C3 H8 CONECT C18 3 F22 C15 C14 CONECT C16 3 C13 N12 N19 CONECT F22 1 C18 CONECT C15 3 C18 C11 H15 CONECT C11 3 C15 C5 H11 CONECT C14 3 C18 C10 H14 CONECT C10 3 C14 C5 H10 CONECT C5 3 C11 C10 C2 CONECT C2 3 C5 N6 C1 CONECT N6 2 C9 C2 CONECT O4 2 C9 C1 CONECT C1 3 C2 O4 C3 CONECT C3 3 C7 C8 C1 CONECT N12 3 C7 C16 C17 CONECT C17 3 C21 N12 N20 CONECT C24 4 C21 H241 H242 H243 CONECT C23 4 C21 H231 H232 H233 CONECT N19 2 C16 N20 CONECT N20 2 C17 N19 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET TZY 39 HETSYN TZY TRIAZOLOPYRIDINE HETNAM TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2, HETNAM 2 TZY 4]TRIAZOLO[4,3-A]PYRIDINE FORMUL TZY C18 H15 F1 N4 O1 RESIDUE TZZ 17 CONECT C 4 O1 H1 H2 H3 CONECT O1 2 C P CONECT P 4 O1 O O2 O3 CONECT O 1 P CONECT O2 2 P C1 CONECT C1 4 O2 H11 H12 H13 CONECT O3 2 P C2 CONECT C2 4 O3 H21 H22 H23 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET TZZ 17 HETNAM TZZ TRIMETHYL PHOSPHATE FORMUL TZZ C3 H9 O4 P1 RESIDUE U 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U 34 HETNAM U URIDINE-5'-MONOPHOSPHATE FORMUL U C9 H13 N2 O9 P1 RESIDUE U01 40 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 BR CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CG4 4 CG2 HG41 HG42 HG43 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HO6 CONECT BR 1 CB4 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HG43 1 CG4 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HO6 1 OA6 END HET U01 40 HETSYN U01 PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ET HETSYN 2 U01 HYLBENZYL)-4-HYDROXYCOUMARIN HETNAM U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROME HETNAM 2 U01 N-2-ONE FORMUL U01 C19 H17 Br1 O3 RESIDUE U02 79 CONECT CZ8 4 CZ5 HZ81 HZ82 HZ83 CONECT CZ7 4 CZ5 HZ71 HZ72 HZ73 CONECT CZ6 4 CZ5 HZ61 HZ62 HZ63 CONECT CZ5 4 CZ8 CZ7 CZ6 OZ5 CONECT OZ5 2 CZ5 CZ4 CONECT CZ4 3 OZ5 OZ4 NZ3 CONECT OZ4 1 CZ4 CONECT NZ3 3 CZ4 CZ3 HNZ3 CONECT CZ3 4 NZ3 CZ2 HZ31 HZ32 CONECT CZ2 4 CZ3 CZ1 HZ21 HZ22 CONECT CZ1 3 CZ2 OZ1 NZ1 CONECT OZ1 1 CZ1 CONECT NZ1 3 CZ1 CB5 HNZ1 CONECT CB5 3 NZ1 CB4 CB6 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB3 CB1 HB2 CONECT CB1 3 CB2 CB6 CG1 CONECT CB6 3 CB5 CB1 HB6 CONECT CG1 4 CB1 CG2 CA HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 3 CG2 CG4 HG3 CONECT CG4 3 CG2 CG3 HG4 CONECT CA 3 CG1 CA2 CA6 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CD 4 CA4 CD1 CE HD CONECT CD1 4 CD CD2 HD11 HD12 CONECT CD2 4 CD1 HD21 HD22 HD23 CONECT CE 4 CD CE1 HE1 HE2A CONECT CE1 3 CE CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 HE4 CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT HZ81 1 CZ8 CONECT HZ82 1 CZ8 CONECT HZ83 1 CZ8 CONECT HZ71 1 CZ7 CONECT HZ72 1 CZ7 CONECT HZ73 1 CZ7 CONECT HZ61 1 CZ6 CONECT HZ62 1 CZ6 CONECT HZ63 1 CZ6 CONECT HNZ3 1 NZ3 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HNZ1 1 NZ1 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG3 1 CG3 CONECT HG4 1 CG4 CONECT HA5 1 CA5 CONECT HO6 1 OA6 CONECT HD 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE1 1 CE CONECT HE2A 1 CE CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HE6 1 CE6 END HET U02 79 HETNAM U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3- HETNAM 2 U02 YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMI HETNAM 3 U02 C ACID TERT-BUTYL ESTER FORMUL U02 C33 H38 N2 O6 RESIDUE U03 41 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 OE3 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT CE3 4 OE3 HE31 HE32 HE33 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HO6 CONECT OE3 2 CD2 CE3 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD1 1 CD1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT HO6 1 OA6 END HET U03 41 HETNAM U03 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE FORMUL U03 C19 H18 O4 RESIDUE U04 61 CONECT CA 3 CA2 CA9 CB CONECT CA2 3 CA OA2 OA3 CONECT CA3 3 CA4 CA8 OA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA7 HA6 CONECT CA7 3 CA6 CA8 HA7 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 OA9 CONECT CB 4 CA CB1 CB7 HB CONECT CB1 3 CB CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 NB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CB7 4 CB CB8 HB71 HB72 CONECT CB8 4 CB7 HB81 HB82 HB83 CONECT CG1 3 CG2 NB5 OG1 CONECT CG2 4 CG1 NG2 HG21 HG22 CONECT CG3 3 NG2 OG3 OG4 CONECT CG4 4 CG5 CG6 CG7 OG4 CONECT CG5 4 CG4 HG51 HG52 HG53 CONECT CG6 4 CG4 HG61 HG62 HG63 CONECT CG7 4 CG4 HG71 HG72 HG73 CONECT NB5 3 CB5 CG1 HN5 CONECT NG2 3 CG2 CG3 HN2 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA9 2 CA9 HO9 CONECT OG1 1 CG1 CONECT OG3 1 CG3 CONECT OG4 2 CG3 CG4 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HB 1 CB CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB83 1 CB8 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG71 1 CG7 CONECT HG72 1 CG7 CONECT HG73 1 CG7 CONECT HN5 1 NB5 CONECT HN2 1 NG2 CONECT HO9 1 OA9 END HET U04 61 HETSYN U04 U097410 HETNAM U04 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYL HETNAM 2 U04 CARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER FORMUL U04 C25 H28 N2 O6 RESIDUE U05 36 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A O13 N6 CONECT O13 1 C5 CONECT N6 3 C5 C12 C6A CONECT C12 4 N6 H121 H122 H123 CONECT C6A 3 N6 C7 C11 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N C10 CONECT N 3 C9 O1 O2 CONECT O1 1 N CONECT O2 1 N CONECT C10 3 C9 C11 H10 CONECT C11 3 C6A C10 N11 CONECT N11 3 C11 C14 C1A CONECT C14 4 N11 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C1A 3 N1 C4A N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET U05 36 HETSYN U05 1051U91 HETNAM U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B] HETNAM 2 U05 [1,5]BENZODIAZEPIN-5-ONE FORMUL U05 C15 H14 N4 O3 RESIDUE U0E 94 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 N1 O1 CONECT C3 4 C4 C11 N1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C3 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C13 N2 O3 CONECT C18 4 C19 C22 N2 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 N3 O4 CONECT C22 3 C18 N4 O5 CONECT C23 4 C24 C25 N4 H23 CONECT C24 3 C23 N5 O6 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N6 H271 H272 CONECT C28 3 N6 N7 N8 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C17 C18 HN2 CONECT N3 3 C21 HN31 HN32 CONECT N4 3 C22 C23 HN4 CONECT N5 3 C24 HN51 HN52 CONECT N6 3 C27 C28 HN6 CONECT N7 2 C28 HN7 CONECT N8 3 C28 HN81 HN82 CONECT O1 1 C2 CONECT O2 2 C11 HO2 CONECT O3 1 C17 CONECT O4 1 C21 CONECT O5 1 C22 CONECT O6 1 C24 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO2 1 O2 END HET U0E 94 HETNAM U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-IS HETNAM 2 U0E OPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE FORMUL U0E C28 H52 N8 O6 RESIDUE U1 1 END HET U1 1 HETNAM U1 URANIUM ATOM FORMUL U1 U1 RESIDUE U10 153 CONECT C1 3 C2 C6 C1M CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 C7 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 H551 H552 H553 CONECT C56 4 C54 H561 H562 H563 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 END HET U10 153 HETSYN U10 Coenzyme Q10 HETNAM U10 UBIQUINONE-10 FORMUL U10 C59 H90 O4 RESIDUE U11 47 CONECT F29 1 C9 CONECT C9 4 F29 F30 F31 C5 CONECT F30 1 C9 CONECT F31 1 C9 CONECT C5 3 C9 C2 C6 CONECT C2 3 C5 C4 H2 CONECT C4 3 C2 C7 H4 CONECT C6 3 C5 C3 H6 CONECT C3 3 C6 C7 H3 CONECT C7 3 C4 C3 C11 CONECT C11 4 C7 N24 C23 H11 CONECT N24 3 C11 H241 H242 CONECT C23 4 C11 O27 C25 H23 CONECT O27 2 C23 HO27 CONECT C25 3 C23 O31 N32 CONECT O31 1 C25 CONECT N32 3 C25 C33 HN32 CONECT C33 4 N32 C37 C36 H33 CONECT C37 4 C33 H371 H372 H373 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 C43 HN42 CONECT C43 4 N42 C47 H431 H432 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 H621 H622 H623 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN42 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET U11 47 HETSYN U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROP HETSYN 2 U11 IONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER HETNAM U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETH HETNAM 2 U11 YL)PHENYL]PROPANOYL}ALANYLGLYCINATE FORMUL U11 C16 H20 F3 N3 O5 RESIDUE U12 26 CONECT F3 1 C10 CONECT C10 4 F3 F1 F2 C8 CONECT F1 1 C10 CONECT F2 1 C10 CONECT C8 3 C10 C5 C7 CONECT C5 3 C8 C9 H5 CONECT C9 3 C5 C6 H9 CONECT C6 3 C9 C4 H6 CONECT C7 3 C8 C4 H7 CONECT C4 3 C6 C7 N6 CONECT N6 2 C4 N3 CONECT N3 2 N6 C1 CONECT C1 3 N3 C3 C2 CONECT C3 3 C1 N5 N4 CONECT N5 2 C3 HN52 CONECT N4 2 C3 N1 CONECT N1 2 N4 C2 CONECT C2 3 C1 N1 N2 CONECT N2 3 C2 HN21 HN22 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN52 1 N5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET U12 26 HETNAM U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL HETNAM 2 U12 AMINE FORMUL U12 C10 H7 F3 N6 RESIDUE U13 23 CONECT F7 1 C3 CONECT C3 3 F7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 N9 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 H161 H162 CONECT N20 2 C19 N17 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 2 C15 H182 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H182 1 N18 END HET U13 23 HETNAM U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE FORMUL U13 C9 H7 F1 N6 RESIDUE U14 26 CONECT O2 1 C4 CONECT C4 3 O2 O1 C9 CONECT O1 2 C4 HO1 CONECT C9 3 C4 C6 C8 CONECT C6 3 C9 C10 H6 CONECT C10 3 C6 C7 H10 CONECT C7 3 C10 C5 H7 CONECT C8 3 C9 C5 H8 CONECT C5 3 C7 C8 N6 CONECT N6 2 C5 N5 CONECT N5 2 N6 C2 CONECT C2 3 N5 C3 C1 CONECT C3 3 C2 N4 N2 CONECT N4 3 C3 HN41 HN42 CONECT N2 2 C3 N3 CONECT C1 3 C2 N3 N1 CONECT N3 2 N2 C1 CONECT N1 2 C1 HN12 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN12 1 N1 END HET U14 26 HETNAM U14 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID FORMUL U14 C10 H8 N6 O2 RESIDUE U15 59 CONECT O42 1 C41 CONECT C41 3 O42 O43 C37 CONECT O43 2 C41 C44 CONECT C44 4 O43 H441 H442 H443 CONECT C37 4 C41 C39 N36 H37 CONECT C39 4 C37 C48 H391 H392 CONECT C48 4 C39 C53 C51 H48 CONECT C53 4 C48 H531 H532 H533 CONECT C51 4 C48 H511 H512 H513 CONECT N36 3 C37 C27 HN36 CONECT C27 3 N36 O35 C24 CONECT O35 1 C27 CONECT C24 4 C27 C28 N23 H24 CONECT C28 4 C24 H281 H282 H283 CONECT N23 3 C24 C20 HN23 CONECT C20 3 N23 O22 C14 CONECT O22 1 C20 CONECT C14 4 C20 O19 C7 H14 CONECT O19 2 C14 HO19 CONECT C7 4 C14 N15 C3 H7 CONECT N15 3 C7 H151 H152 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C9 C4 CONECT C9 4 C5 H91 H92 H93 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H48 1 C48 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HN36 1 N36 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN23 1 N23 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H7 1 C7 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT H1 1 C1 END HET U15 59 HETSYN U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPI HETSYN 2 U15 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)P HETNAM 2 U15 ROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U15 C20 H31 N3 O5 RESIDUE U16 65 CONECT O31 1 C25 CONECT C25 3 O31 C23 N32 CONECT C23 4 C25 C11 O27 H23 CONECT C11 4 C23 C7 N24 H11 CONECT C7 3 C11 C3 C4 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C9 C2 CONECT C9 4 C5 C14 C15 H9 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 H151 H152 H153 CONECT C2 3 C5 C4 H2 CONECT C4 3 C7 C2 H4 CONECT N24 3 C11 H241 H242 CONECT O27 2 C23 HO27 CONECT N32 3 C25 C33 HN32 CONECT C33 4 N32 C37 C36 H33 CONECT C37 4 C33 H371 H372 H373 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 C43 HN42 CONECT C43 4 N42 C45 C47 H43 CONECT C45 4 C43 C49 H451 H452 CONECT C49 4 C45 C52 C53 H49 CONECT C52 4 C49 H521 H522 H523 CONECT C53 4 C49 H531 H532 H533 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 H621 H622 H623 CONECT H23 1 C23 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HO27 1 O27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H49 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET U16 65 HETSYN U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONY HETSYN 2 U16 LAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL HETSYN 3 U16 ESTER HETNAM U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENY HETNAM 2 U16 L)PROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U16 C22 H35 N3 O5 RESIDUE U17 59 CONECT O2 1 C10 CONECT C10 3 O2 C9 N2 CONECT C9 4 C10 C7 O1 H9 CONECT C7 4 C9 C3 N1 H7 CONECT C3 4 C7 C6 H31 H32 CONECT C6 4 C3 C2 H61 H62 CONECT C2 4 C6 C5 H21 H22 CONECT C5 4 C2 H51 H52 H53 CONECT N1 3 C7 HN11 HN12 CONECT O1 2 C9 HO1 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C13 C12 H11 CONECT C13 4 C11 O6 H131 H132 CONECT O6 2 C13 HO6 CONECT C12 3 C11 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 C14 HN3 CONECT C14 4 N3 C15 C16 H14 CONECT C15 4 C14 C17 H151 H152 CONECT C17 4 C15 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C16 3 C14 O4 O5 CONECT O4 1 C16 CONECT O5 2 C16 C20 CONECT C20 4 O5 H201 H202 H203 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET U17 59 HETSYN U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPI HETSYN 2 U17 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L HETNAM 2 U17 -LEUCINATE FORMUL U17 C17 H33 N3 O6 RESIDUE U18 61 CONECT N1 2 C2 C1A CONECT C2 3 N1 CA2 N3 CONECT CA2 4 C2 HA21 HA22 HA23 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OA4 C4A CONECT OA4 1 C4 CONECT C4A 3 C4 C4B C1A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 N1 C4A C10 CONECT C11 4 C6 N12 H111 H112 CONECT N12 3 C11 C13 HN2 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 C CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 N H191 H192 CONECT C 3 C16 O N CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE 1 OE2 END HET U18 61 HETNAM U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLI HETNAM 2 U18 N-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID FORMUL U18 C27 H24 N4 O6 RESIDUE U19 26 CONECT F3 1 C7 CONECT C7 4 F3 F1 F2 C3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C1 3 C3 C4 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT N1 2 C1 N2 CONECT N2 2 N1 C8 CONECT C8 3 N2 C10 C9 CONECT C10 3 C8 N5 N6 CONECT N5 3 C10 HN51 HN52 CONECT N6 2 C10 N3 CONECT N3 2 N6 C9 CONECT C9 3 C8 N3 N4 CONECT N4 2 C9 HN42 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN42 1 N4 END HET U19 26 HETNAM U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL HETNAM 2 U19 AMINE FORMUL U19 C10 H7 F3 N6 RESIDUE U1K 32 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N16 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 S8 C12 CONECT S8 2 C7 N9 CONECT N9 2 S8 C10 CONECT C10 3 C6 N9 O11 CONECT O11 1 C10 CONECT C12 4 C7 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT N16 4 C4 H161 H162 H163 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H163 1 N16 END HET U1K 32 HETSYN U1K THIO-ATPA HETNAM U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) P HETNAM 2 U1K ROPRIONIC ACID FORMUL U1K C10 H16 N2 O3 S1 RESIDUE U1N 45 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 N12 H9 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C9 C13 HN12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F20 C21 CONECT F20 1 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 3 C1 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET U1N 45 HETNAM U1N 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]B HETNAM 2 U1N ENZAMIDE FORMUL U1N C19 H21 F1 N2 O2 RESIDUE U1P 37 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 C7 CONECT C5 3 C4 C6 H5 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 HN8 xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT HN8 1 N8 END HET U1P 37 HETNAM U1P 6-[(E)-iminomethyl]uridine 5'-phosphate FORMUL U1P C10 H14 N3 O9 P1 RESIDUE U1S 52 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT CAV 4 CAK CAJ HAV C17 CONECT CAK 4 CAV CAM HAK HAKA CONECT CAM 4 CAK NBA HAM HAMA CONECT CAJ 4 CAV CAL HAJ HAJA CONECT CAL 4 CAJ NBA HAL HALA CONECT NBA 3 CAM CAL C5' CONECT C5' 4 NBA C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT C15 4 C16 H21 H22 H23 CONECT HAV 1 CAV CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT C16 4 C15 O6 H24 H25 CONECT O6 2 C16 C17 CONECT C17 3 CAV O6 O7 CONECT O7 1 C17 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C16 END HET U1S 52 HETNAM U1S 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L HETNAM 2 U1S -arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL U1S C17 H25 N3 O7 RESIDUE U20 108 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C4 O3 C2 H3 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT CCA 4 CCB CBZ HCA1 HCA2 CONECT CBZ 4 CCA CBY HBZ1 HBZ2 CONECT CBY 4 CBZ CBX HBY1 HBY2 CONECT CBX 4 CBY CBW HBX1 HBX2 CONECT CBW 4 CBX CBV HBW1 HBW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBU 4 CBV CBS HBU1 HBU2 CONECT CBS 4 CBU CBR HBS1 HBS2 CONECT CBR 4 CBS CBL HBR1 HBR2 CONECT CBL 4 CBR CBJ HBL1 HBL2 CONECT CBJ 4 CBL OCC CBI HBJ CONECT OCC 2 CBJ HOCC CONECT CBI 4 CBJ CAM HBI1 HBI2 CONECT CAM 3 CBI OAY O3 CONECT OAY 1 CAM CONECT O3 2 C3 CAM CONECT C2 4 N2 C3 C1 H2 CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT OAR 1 CAP CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAT OAS OAN CONECT OAT 2 PAO HOAT CONECT OAS 1 PAO CONECT OAN 2 PAO PAU CONECT PAU 4 OAN OAW OAV O5' CONECT OAW 2 PAU HOAW CONECT OAV 1 PAU CONECT O5' 2 PAU C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' NAX H1' CONECT NAX 3 C1' CBP CBK CONECT CBP 3 NAX CBO HBP CONECT CBO 3 CBP CBN HBO CONECT CBN 3 CBO OBQ NBM CONECT OBQ 1 CBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NAX NBM OBT CONECT OBT 1 CBK CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBJ 1 CBJ CONECT HOCC 1 OCC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT H2 1 C2 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1 1 C1 xxCONECT HOAT 1 OAT xxCONECT HOAW 1 OAW CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HNBM 1 NBM END HET U20 108 HETSYN U20 (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3 HETSYN 2 U20 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3, HETSYN 3 U20 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph HETSYN 4 U20 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym HETSYN 5 U20 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecan HETSYN 6 U20 oate HETNAM U20 uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-ace HETNAM 2 U20 tyl-D-glucosamine FORMUL U20 C31 H53 N3 O19 P2 RESIDUE U21 96 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C4 O3 C2 H3 CONECT CBX 4 CBW HBX1 HBX2 HBX3 CONECT CBW 4 CBX CBV HBW1 HBW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBU 4 CBV CBS HBU1 HBU2 CONECT CBS 4 CBU CBR HBS1 HBS2 CONECT CBR 4 CBS CBL HBR1 HBR2 CONECT CBL 4 CBR CBJ HBL1 HBL2 CONECT CBJ 4 CBL OBY CBI HBJ CONECT OBY 2 CBJ HOBY CONECT CBI 4 CBJ CAM HBI1 HBI2 CONECT CAM 3 CBI OAY O3 CONECT OAY 1 CAM CONECT O3 2 C3 CAM CONECT C2 4 N2 C3 C1 H2 CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT OAR 1 CAP CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAT OAS OAN CONECT OAT 2 PAO HOAT CONECT OAS 1 PAO CONECT OAN 2 PAO PAU CONECT PAU 4 OAN OAW OAV O5' CONECT OAW 2 PAU HOAW CONECT OAV 1 PAU CONECT O5' 2 PAU C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' NAX H1' CONECT NAX 3 C1' CBP CBK CONECT CBP 3 NAX CBO HBP CONECT CBO 3 CBP CBN HBO CONECT CBN 3 CBO OBQ NBM CONECT OBQ 1 CBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NAX NBM OBT CONECT OBT 1 CBK CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBX3 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBJ 1 CBJ CONECT HOBY 1 OBY CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT H2 1 C2 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1 1 C1 xxCONECT HOAT 1 OAT xxCONECT HOAW 1 OAW CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HNBM 1 NBM END HET U21 96 HETSYN U21 (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3 HETSYN 2 U21 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3, HETSYN 3 U21 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph HETSYN 4 U21 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym HETSYN 5 U21 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate HETNAM U21 uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acet HETNAM 2 U21 yl-D-glucosamine FORMUL U21 C27 H45 N3 O19 P2 RESIDUE U22 103 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PAO CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 CAM HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O4' NAX H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAU CONECT CAM 3 N3 OAY CBI CONECT OAN 2 PAO PAU CONECT PAO 4 O1 OAN OAS OAT CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ HAQA HAQB CONECT OAR 1 CAP CONECT OAS 2 PAO HOAS CONECT OAT 1 PAO CONECT PAU 4 O5' OAN OAV OAW CONECT OAV 1 PAU CONECT OAW 2 PAU HOAW CONECT NAX 3 C1' CBK CBP CONECT OAY 1 CAM CONECT CBI 4 CAM CBJ HBI HBIA CONECT CBJ 4 CBI CBL OCC HBJ CONECT CBK 3 NAX NBM OBT CONECT CBL 4 CBJ CBR HBL HBLA CONECT NBM 3 CBK CBN HNBM CONECT CBN 3 NBM CBO OBQ CONECT CBO 3 CBN CBP HBO CONECT CBP 3 NAX CBO HBP CONECT OBQ 1 CBN CONECT CBR 4 CBL CBS HBR HBRA CONECT CBS 4 CBR CBU HBS HBSA CONECT OBT 1 CBK CONECT CBU 4 CBS CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY HBZ HBZA HBZB CONECT OCC 2 CBJ HOCC CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ xxCONECT HOAS 1 OAS xxCONECT HOAW 1 OAW CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBZB 1 CBZ CONECT HOCC 1 OCC END HET U22 103 HETSYN U22 (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-h HETSYN 2 U22 ydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H- HETSYN 3 U22 pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrim HETSYN 4 U22 idin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl HETSYN 5 U22 dihydrogen diphosphate HETNAM U22 uridine-5'-diphosphate-3-N-(R-3-hydroxylauroyl)-N-acety HETNAM 2 U22 l-D-glucosamine FORMUL U22 C29 H50 N4 O18 P2 RESIDUE U25 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U25 34 HETNAM U25 URIDINE-5'-MONOPHOSPHATE FORMUL U25 C9 H13 N2 O9 P1 RESIDUE U2F 59 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT PB 4 O1 O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT O2' 2 C2' HA CONECT N1 3 C1' C6' C9' CONECT C6' 3 N1 O6' N3 CONECT O6' 1 C6' CONECT N3 3 C6' C7' H3 CONECT C7' 3 N3 O7' C8' CONECT O7' 1 C7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 N1 C8' H9' CONECT C2 4 C1 F1 C3 H2 CONECT F1 1 C2 CONECT C3 4 C2 O3 C4 HC CONECT O3 2 C3 HD CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HE CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT HA 1 O2' CONECT H3 1 N3 CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H2 1 C2 CONECT HC 1 C3 CONECT HD 1 O3 CONECT H4 1 C4 CONECT HE 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 xxCONECT HO1 1 O2A xxCONECT HO2 1 O2B END HET U2F 59 HETNAM U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE FORMUL U2F C15 H23 F1 N2 O16 P2 RESIDUE U2G 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H2G1 H2G2 CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G C1B CONECT C1B 4 N9G C2B O4B H1G' CONECT C2B 4 C1B O2B C3B H2G' CONECT O2B 2 C2B HOG2 CONECT C3B 4 C2B O3B C4B H3G' CONECT O3B 2 C3B HOG3 CONECT C4B 4 C3B O4B C5B H4G' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5G1 H5G2 CONECT O5B 2 C5B P CONECT P 4 O5B O1P O2P O2D CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5D 2 C5D HOU5 CONECT C5D 4 O5D C4D H5U1 H5U2 CONECT C4D 4 C5D O4D C3D H4U' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3U' CONECT O3D 2 C3D HOU3 CONECT C2D 4 C3D O2D C1D H2U' CONECT O2D 2 P C2D CONECT C1D 4 O4D C2D N1U H1U' CONECT N1U 3 C1D C2U C6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1G 1 N1G CONECT H2G1 1 N2G CONECT H2G2 1 N2G CONECT H8G 1 C8G CONECT H1G' 1 C1B CONECT H2G' 1 C2B CONECT HOG2 1 O2B CONECT H3G' 1 C3B CONECT HOG3 1 O3B CONECT H4G' 1 C4B CONECT H5G1 1 C5B CONECT H5G2 1 C5B xxCONECT HOP2 1 O2P CONECT HOU5 1 O5D CONECT H5U1 1 C5D CONECT H5U2 1 C5D CONECT H4U' 1 C4D CONECT H3U' 1 C3D CONECT HOU3 1 O3D CONECT H2U' 1 C2D CONECT H1U' 1 C1D CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET U2G 64 HETSYN U2G PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE HETSYN 2 U2G ESTER HETNAM U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE FORMUL U2G C19 H24 N7 O13 P1 RESIDUE U2L 47 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT C7 4 C5 H71 H72 H73 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET U2L 47 HETNAM U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE FORMUL U2L C13 H21 N2 O10 P1 RESIDUE U2N 35 CONECT OP3 2 P HO3P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' H2'1 H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HO3P 1 OP3 xxCONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'1 1 N2' CONECT H2'' 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET U2N 35 HETNAM U2N 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL U2N C9 H14 N3 O8 P1 RESIDUE U2P 34 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P CONECT P 4 O2' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H2' 1 C2' xxCONECT H2P 1 O2P xxCONECT H3P 1 O3P CONECT H3' 1 C3' CONECT H1 1 O3' END HET U2P 34 HETSYN U2P URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE HETNAM U2P PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIM HETNAM 2 U2P IDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3 HETNAM 3 U2P -YL] ESTER FORMUL U2P C9 H13 N2 O9 P1 RESIDUE U2S 41 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT OAM 2 CAK CAJ CONECT CAK 4 OAM CAM HAK HAKA CONECT CAM 4 CAK NBA HAM HAMA CONECT CAJ 4 OAM CAL HAJ HAJA CONECT CAL 4 CAJ NBA HAL HALA CONECT NBA 3 CAM CAL C5' CONECT C5' 4 NBA C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U2S 41 HETNAM U2S 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)py HETNAM 2 U2S rimidine-2,4(1H,3H)-dione FORMUL U2S C13 H19 N3 O6 RESIDUE U2X 43 CONECT N 3 CA H1 H2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C7 CONECT C7 4 OH C3 H72 H71 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C7 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET U2X 43 HETNAM U2X O-(cyclohexylmethyl)-L-tyrosine FORMUL U2X C16 H23 N1 O3 RESIDUE U2Z 31 CONECT C12 3 C11 C13 H12 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C10 3 C11 C9 H10 CONECT C3 3 C4 C2 H3 CONECT C14 3 C13 C9 C15 CONECT C9 3 C10 C14 N8 CONECT C4 3 C3 C5 N7 CONECT C2 3 C3 C1 N8 CONECT C1 4 C2 H11C H12C H13C CONECT C15 4 C14 N16 H151 H152 CONECT C5 4 C4 O6 H51C H52C CONECT N7 2 C4 N8 CONECT N8 3 C9 C2 N7 CONECT N16 3 C15 H161 H162 CONECT O6 2 C5 H6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 O6 END HET U2Z 31 HETNAM U2Z [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methan HETNAM 2 U2Z ol FORMUL U2Z C12 H15 N3 O1 RESIDUE U31 45 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC HB'1 HB'2 CONECT CC 4 CB' ND' HCC1 HCC2 CONECT ND' 3 CC HD'1 HD'2 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET U31 45 HETNAM U31 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL U31 C12 H20 N3 O9 P1 RESIDUE U32 34 CONECT O1 1 S16 CONECT O2 1 S16 CONECT C2 3 C3 N9 H2 CONECT C3 3 C2 C4 S7 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C6 4 C4 H6C1 H6C2 H6C3 CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 N90 CONECT N9 2 C2 C8 CONECT N11 3 S16 H111 H112 CONECT C13 3 C14 C19 H13 CONECT C14 3 C13 C16 S16 CONECT N90 3 C8 C18 H90 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N90 C17 C19 CONECT C19 3 C13 C18 H19 CONECT S16 4 O1 O2 N11 C14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H90 1 N90 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 END HET U32 34 HETSYN U32 PNU-230032 HETNAM U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMI HETNAM 2 U32 DE FORMUL U32 C12 H15 N3 O2 S2 RESIDUE U33 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HA CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT BR 1 C5 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET U33 28 HETNAM U33 5-BROMO-2'-DEOXY URIDINE FORMUL U33 C9 H11 Br1 N2 O5 RESIDUE U34 37 CONECT OXT 2 C HXT CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P C CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C5' 4 C4' C H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C 4 OXT P C5' H CONECT C6 3 N1 C5 H6 CONECT HXT 1 OXT xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H 1 C CONECT H6 1 C6 END HET U34 37 HETNAM U34 URIDINE 5'-MONOMETHYLPHOSPHATE FORMUL U34 C10 H15 N2 O9 P1 RESIDUE U36 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OC' 2 CB' CD' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET U36 44 HETNAM U36 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE FORMUL U36 C12 H19 N2 O10 P1 RESIDUE U37 34 CONECT O3P 1 P CONECT P 4 O3P S O1P O5' CONECT S 2 P HS CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HS 1 S xxCONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U37 34 HETNAM U37 URIDINE 5'-MONOTHIOPHOSPHATE FORMUL U37 C9 H13 N2 O8 P1 S1 RESIDUE U3H 45 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 4 N1 O2 N3 H2' CONECT O2 2 C2 HO5 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2'' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' H3' H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO4 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO1 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO3 CONECT O3G 2 PG HO2 CONECT H6 1 C6 CONECT H2' 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2'' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO1 1 O2B xxCONECT HO2 1 O3G xxCONECT HO3 1 O2G xxCONECT HO4 1 O2A CONECT HO5 1 O2 END HET U3H 45 HETNAM U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE FORMUL U3H C9 H17 N2 O14 P3 RESIDUE U3P 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT P 4 O1P O2P O3P O3' CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HOP1 1 O1P xxCONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U3P 34 HETNAM U3P 3'-URIDINEMONOPHOSPHATE FORMUL U3P C9 H13 N2 O9 P1 RESIDUE U3S 43 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT CAV 4 CAK CAJ HAV HAVA CONECT CAK 4 CAV CAM HAK HAKA CONECT CAM 4 CAK NBA HAM HAMA CONECT CAJ 4 CAV CAL HAJ HAJA CONECT CAL 4 CAJ NBA HAL HALA CONECT NBA 3 CAM CAL C5' CONECT C5' 4 NBA C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U3S 43 HETNAM U3S 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)py HETNAM 2 U3S rimidine-2,4(1H,3H)-dione FORMUL U3S C14 H21 N3 O5 RESIDUE U3X 44 CONECT C 3 O CA OXT CONECT N 3 CA H22 H2 CONECT O 1 C CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 CB CONECT C04 3 C03 C05 H03 CONECT C05 3 C04 C06 H04 CONECT C06 3 C01 C05 N01 CONECT N01 3 C06 C07 H05 CONECT C07 4 N01 C08 H07 H06 CONECT C08 4 C07 C09 C13 H08 CONECT C09 4 C08 C10 H09 H10 CONECT C10 4 C09 C11 H11 H12 CONECT C11 4 C10 C12 H14 H13 CONECT C12 4 C11 C13 H16 H15 CONECT C13 4 C08 C12 H17 H18 CONECT CB 4 C03 CA H20 H19 CONECT CA 4 C N CB H21 CONECT H22 1 N CONECT H2 1 N CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C04 CONECT H04 1 C05 CONECT H05 1 N01 CONECT H07 1 C07 CONECT H06 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H14 1 C11 CONECT H13 1 C11 CONECT H16 1 C12 CONECT H15 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H20 1 CB CONECT H19 1 CB CONECT H21 1 CA CONECT OXT 2 C H1 CONECT H1 1 OXT END HET U3X 44 HETNAM U3X 4-[(cyclohexylmethyl)amino]-L-phenylalanine FORMUL U3X C16 H24 N2 O2 RESIDUE U46 59 CONECT OAX 2 CAW HAX CONECT CAW 3 OAX OAY CAR CONECT OAY 1 CAW CONECT CAR 4 CAW CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAF HAN CONECT CAF 4 CAN CAD HAF1 HAF2 CONECT CAD 4 CAF CAC CAE HAD CONECT CAC 4 CAD CAB CAT HAC CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAT 4 CAC OAS HAT1 HAT2 CONECT OAS 2 CAT CAA CONECT CAA 4 CAB OAS CAE HAA CONECT CAE 4 CAD CAA CAG HAE CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 4 CAH OAU CAJ HAI CONECT OAU 2 CAI HAU CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAV HAM1 HAM2 CONECT CAV 4 CAM HAV1 HAV2 HAV3 CONECT HAX 1 OAX CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAU 1 OAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV END HET U46 59 HETSYN U46 9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2 HETNAM U46 (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1 HETNAM 2 U46 ]HEPT-5-YL}HEPT-5-ENOIC ACID FORMUL U46 C21 H34 O4 RESIDUE U49 54 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H41 CONECT N5 3 C2 C10 C11 CONECT C6 3 C2 C12 H61 CONECT C7 3 C3 C13 H71 CONECT C8 3 C3 C12 H81 CONECT C9 3 C4 C13 O14 CONECT C10 4 N5 C15 H101 H102 CONECT C11 3 N5 C17 O39 CONECT C12 3 C6 C8 H121 CONECT C13 3 C7 C9 H131 CONECT O14 2 C9 C18 CONECT C15 4 C10 C17 H151 H152 CONECT C17 4 C11 C15 N54 H171 CONECT C18 3 O14 C20 C21 CONECT C20 3 C18 C23 C24 CONECT C21 3 C18 C25 H211 CONECT C22 4 C26 N54 H221 H222 CONECT C23 3 C20 C27 H231 CONECT C24 2 C20 N28 CONECT C25 3 C21 C27 C29 CONECT C26 3 C22 N30 C31 CONECT C27 3 C23 C25 H271 CONECT N28 1 C24 CONECT C29 4 C25 N30 H291 H292 CONECT N30 3 C26 C29 C32 CONECT C31 3 C26 N33 H311 CONECT C32 3 N30 N33 H321 CONECT N33 2 C31 C32 CONECT O39 1 C11 CONECT N54 3 C17 C22 H541 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H541 1 N54 END HET U49 54 HETSYN U49 COMPOUND 49 HETNAM U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12, HETNAM 2 U49 14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9, HETNAM 3 U49 12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE FORMUL U49 C26 H21 N5 O2 RESIDUE U4S 40 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT CAJ 4 CAH NAT HAJ HAJA CONECT C5' 4 C4' NAT H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT CAI 4 CAG NAT HAI HAIA CONECT CAG 4 CAI CAH HAG HAGA CONECT CAH 4 CAJ CAG HAH HAHA CONECT NAT 3 CAJ C5' CAI CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET U4S 40 HETNAM U4S 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)p HETNAM 2 U4S yrimidine-2,4(1H,3H)-dione FORMUL U4S C13 H19 N3 O5 RESIDUE U51 56 CONECT OAW 1 CAV CONECT CAV 3 OAW OAX CAR CONECT OAX 2 CAV H1 CONECT CAR 4 CAV CAQ H2 H3 CONECT CAQ 4 CAR CAP H4 H5 CONECT CAP 4 CAQ CAO H6 H7 CONECT CAO 3 CAP CAN H8 CONECT CAN 3 CAO CAF H10 CONECT CAF 4 CAN CAD H12 H13 CONECT CAD 4 CAF CAC CAE H14 CONECT CAC 4 CAD CAB NAT H15 CONECT CAB 4 CAC CAA H16 H17 CONECT NAT 2 CAC NAS CONECT NAS 2 NAT CAA CONECT CAA 4 CAB NAS CAE H20 CONECT CAE 4 CAD CAA CAG H21 CONECT CAG 3 CAE CAH H22 CONECT CAH 3 CAG CAI H23 CONECT CAI 4 CAH CAJ H24 H25 CONECT CAJ 4 CAI CAK H26 H27 CONECT CAK 4 CAJ CAL H28 H29 CONECT CAL 4 CAK CAM H30 H31 CONECT CAM 4 CAL CAU H32 H33 CONECT CAU 4 CAM H34 H35 H36 CONECT H1 1 OAX CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAO CONECT H10 1 CAN CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAD CONECT H15 1 CAC CONECT H16 1 CAB CONECT H17 1 CAB CONECT H20 1 CAA CONECT H21 1 CAE CONECT H22 1 CAG CONECT H23 1 CAH CONECT H24 1 CAI CONECT H25 1 CAI CONECT H26 1 CAJ CONECT H27 1 CAJ CONECT H28 1 CAK CONECT H29 1 CAK CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAM CONECT H33 1 CAM CONECT H34 1 CAU CONECT H35 1 CAU CONECT H36 1 CAU END HET U51 56 HETSYN U51 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID; U-51605 HETNAM U51 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazab HETNAM 2 U51 icyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid FORMUL U51 C20 H32 N2 O2 RESIDUE U55 29 CONECT N17 3 C11 H171 H172 CONECT C11 3 N17 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H131 CONECT N14 2 C13 C15 CONECT C16 3 C11 C15 H161 CONECT C15 3 N14 C16 N18 CONECT N18 3 C15 C01 H181 CONECT C01 3 N18 C06 C02 CONECT C06 3 C01 C05 H061 CONECT C05 3 C06 C04 H051 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C05 C03 S07 CONECT S07 4 C04 O08 O09 N10 CONECT O08 1 S07 CONECT O09 1 S07 CONECT N10 3 S07 H101 H102 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H181 1 N18 CONECT H061 1 C06 CONECT H051 1 C05 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H101 1 N10 CONECT H102 1 N10 END HET U55 29 HETNAM U55 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE FORMUL U55 C10 H11 N5 O2 S1 RESIDUE U5P 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET U5P 34 HETNAM U5P URIDINE-5'-MONOPHOSPHATE FORMUL U5P C9 H13 N2 O9 P1 RESIDUE U66 61 CONECT C 3 C1 C2 C3 CONECT C1 3 C N C4 CONECT C2 3 C C5 C6 CONECT C3 3 C C7 H31 CONECT N 3 C1 C8 C9 CONECT C4 3 C1 C10 H41 CONECT C5 3 C2 C11 H51 CONECT C6 3 C2 C10 H61 CONECT C7 3 C3 C11 O CONECT C8 3 N C12 O13 CONECT C9 4 N C14 H91 H92 CONECT C10 3 C4 C6 H101 CONECT C11 3 C5 C7 H111 CONECT O 2 C7 C15 CONECT C12 4 C8 C14 N16 H121 CONECT O13 1 C8 CONECT C14 4 C9 C12 H141 H142 CONECT C15 4 O C17 C18 H151 CONECT N16 3 C12 C19 H161 CONECT C17 4 C15 C20 C21 H117 CONECT C18 4 C15 C22 H181 H182 CONECT C19 4 N16 C23 H191 H192 CONECT C20 4 C17 C24 H201 H202 CONECT C21 2 C17 N25 CONECT C22 3 C18 C24 C26 CONECT C23 4 C19 C27 H231 H232 CONECT C24 3 C20 C22 H241 CONECT N25 1 C21 CONECT C26 4 C22 N28 H261 H262 CONECT C27 3 C23 N28 C29 CONECT N28 3 C26 C27 C30 CONECT C29 3 C27 NZ H291 CONECT C30 3 N28 NZ H301 CONECT NZ 2 C29 C30 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 N16 CONECT H117 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H301 1 C30 END HET U66 61 HETSYN U66 COMPOUND 66 HETNAM U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO HETNAM 2 U66 -12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,1 HETNAM 3 U66 3]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE FORMUL U66 C27 H27 N5 O2 RESIDUE U6M 37 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 H5 H6 H7 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' P CONECT P 4 O5' O3P O1P O2P CONECT O3P 1 P CONECT O1P 2 P H16 CONECT O2P 2 P H17 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' xxCONECT H16 1 O1P xxCONECT H17 1 O2P END HET U6M 37 HETNAM U6M 6-methyluridine 5'-(dihydrogen phosphate) FORMUL U6M C10 H15 N2 O9 P1 RESIDUE U73 33 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N9 2 C10 C3 CONECT C3 3 N9 N4 S2 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 C1 H5 CONECT S2 2 C3 C1 CONECT C1 3 C5 S2 C6 CONECT C6 4 C1 C8 C7 H6 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 END HET U73 33 HETNAM U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE FORMUL U73 C13 H15 N3 O1 S1 RESIDUE U85 59 CONECT C1 4 N1 H1 H2 H3 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H4 H5 H6 CONECT C3 3 N1 C4 C6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 N2 H8 CONECT C6 3 C3 C7 H9 CONECT C7 3 C6 N2 H10 CONECT N2 3 C5 C7 C8 CONECT C8 4 N2 C9 H12 H13 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C14 H15 CONECT C12 3 C9 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 C20 H19 CONECT C18 3 C15 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C17 C19 C21 CONECT C21 4 C20 N3 H22 H23 CONECT N3 3 C21 C22 C26 CONECT C22 3 N3 N4 C24 CONECT N4 2 C22 C23 CONECT C23 3 N4 N5 H24 CONECT N5 2 C23 C24 CONECT C24 3 C22 N5 C25 CONECT C25 3 C24 N6 N7 CONECT N6 3 C25 H25 H26 CONECT N7 2 C25 C26 CONECT C26 3 N3 N7 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C23 CONECT H25 1 N6 CONECT H26 1 N6 CONECT H27 1 C26 END HET U85 59 HETNAM U85 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)met HETNAM 2 U85 hyl)-4-(dimethylamino)pyridinium FORMUL U85 C26 H26 N7 1+ RESIDUE U89 86 CONECT N 3 CA C28 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE CONECT OE2 1 CD CONECT C 3 CA OT1 OT2 CONECT OT1 2 C HOT CONECT OT2 1 C CONECT C1 4 C2 OP4 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 S H71 H72 CONECT S 2 C7 C8 CONECT C8 4 S C9 H81 H82 CONECT C9 3 C8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 C22 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 HN6 CONECT C17 3 N16 N18 N19 CONECT N18 3 C17 HN81 HN82 CONECT N19 2 C17 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 HN11 HN12 CONECT C22 3 N10 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N C25 O28 CONECT O28 1 C28 CONECT OP4 2 C1 P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE 1 OE1 CONECT HOT 1 OT1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN6 1 N16 CONECT HN81 1 N18 CONECT HN82 1 N18 CONECT HN11 1 N21 CONECT HN12 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET U89 86 HETNAM U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)- HETNAM 2 U89 PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-E HETNAM 3 U89 THYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID FORMUL U89 C27 H38 N7 O12 P1 S1 RESIDUE U8D 57 CONECT N1 3 C2 C9 C13 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 4 C2 C20 H10 H10A CONECT C11 4 C3 C21 H11 H11A CONECT O12 2 C6 C24 CONECT C13 4 N1 C17 H13 H13A CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C10 H20 H20A H20B CONECT C21 3 C11 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 HN23 HN2A CONECT C24 4 O12 C25 H24 H24A CONECT C25 4 C24 C30 H25 H25A CONECT P26 4 O27 O28 O29 C30 CONECT O27 1 P26 CONECT O28 2 P26 HO28 CONECT O29 2 P26 HO29 CONECT C30 4 C25 P26 H30 H30A CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 xxCONECT HO28 1 O28 xxCONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET U8D 57 HETNAM U8D (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5 HETNAM 2 U8D -yl]oxy}propyl)phosphonic acid FORMUL U8D C22 H27 N2 O5 P1 RESIDUE U8U 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C CONECT C6 3 N1 C5 H6 CONECT C 4 C5 N HC1 HC2 CONECT N 3 C CA HN1 CONECT CA 4 N HA1 HA2 HA3 CONECT C1' 4 N1 C2' O4' H1' CONECT O2' 2 C2' HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O3' 2 C3' HO3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C CONECT HN1 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT H1' 1 C1' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET U8U 42 HETNAM U8U 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE FORMUL U8U C11 H18 N3 O8 P1 S1 RESIDUE U94 50 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C3 O4 CONECT C3 4 C2 C5 O8 H3 CONECT O4 1 C2 CONECT C5 4 C3 C6 O9 H5 CONECT C6 4 C5 C7 N10 H6 CONECT C7 4 C6 C16 H7 H7A CONECT O8 2 C3 HO8 CONECT O9 2 C5 HO9 CONECT N10 3 C6 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 H15 H15A H15B CONECT C16 3 C7 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 CL29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 CL28 CONECT C27 3 C22 C26 H27 CONECT CL28 1 C26 CONECT CL29 1 C24 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 END HET U94 50 HETNAM U94 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxy HETNAM 2 U94 acetyl)amino]-L-arabinonic acid FORMUL U94 C20 H21 Cl2 N1 O6 RESIDUE U98 31 CONECT NAA 3 SAD HNAA HNAB CONECT FAB 1 CAG CONECT OAC 1 SAD CONECT SAD 4 NAA OAC OAE CAM CONECT OAE 1 SAD CONECT FAF 1 CAG CONECT CAG 4 FAB FAF CAH FAO CONECT CAH 3 CAG CAI CAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI NAK CAR CONECT NAK 3 CAJ CAL HNAK CONECT CAL 3 NAK CAM NAS CONECT CAM 3 SAD CAL CAN CONECT CAN 3 CAM CAU HAN CONECT FAO 1 CAG CONECT CAP 3 CAH CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAJ CAQ HAR CONECT NAS 2 CAL CAT CONECT CAT 3 NAS CAU HAT CONECT CAU 3 CAN CAT HAU CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAI 1 CAI CONECT HNAK 1 NAK CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU END HET U98 31 HETNAM U98 2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide FORMUL U98 C12 H10 F3 N3 O2 S1 RESIDUE UA1 69 CONECT O50 1 C49 CONECT C49 3 O50 O51 N32 CONECT O51 2 C49 C52 CONECT C52 4 O51 C55 C54 C53 CONECT C55 4 C52 H551 H552 H553 CONECT C54 4 C52 H541 H542 H543 CONECT C53 4 C52 H531 H532 H533 CONECT N32 3 C49 C31 HN32 CONECT C31 4 N32 C34 C28 H31 CONECT C34 4 C31 C37 H341 H342 CONECT C37 3 C34 C39 C40 CONECT C39 3 C37 C42 H39 CONECT C42 3 C39 C38 H42 CONECT C38 3 C42 O47 C41 CONECT O47 2 C38 HO47 CONECT C41 3 C38 C40 H41 CONECT C40 3 C37 C41 H40 CONECT C28 3 C31 O30 N19 CONECT O30 1 C28 CONECT N19 3 C28 C11 HN19 CONECT C11 4 N19 C20 C66 H11 CONECT C20 3 C11 N22 O21 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 H231 H232 H233 CONECT O21 1 C20 CONECT C66 4 C11 C7 H661 H662 CONECT C7 3 C66 C4 C3 CONECT C4 3 C7 C2 H4 CONECT C2 3 C4 C5 H2 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C2 C6 N9 CONECT N9 3 C5 S14 HN9 CONECT S14 4 N9 O15 O16 O17 CONECT O15 2 S14 HO15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HN32 1 N32 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H39 1 C39 CONECT H42 1 C42 CONECT HO47 1 O47 CONECT H41 1 C41 CONECT H40 1 C40 CONECT HN19 1 N19 CONECT H11 1 C11 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO15 1 O15 END HET UA1 69 HETNAM UA1 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMIN HETNAM 2 UA1 O)-L-PHENYLALANINAMIDE FORMUL UA1 C24 H32 N4 O8 S1 RESIDUE UA2 34 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 HN61 HN62 CONECT H2 1 C2 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET UA2 34 HETNAM UA2 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMID HETNAM 2 UA2 IN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R FORMUL UA2 C11 H15 N5 O3 RESIDUE UA3 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 N1 O4' C2' H1' CONECT O3P 2 P H3P CONECT P 4 O3' O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 O5' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P END HET UA3 34 HETSYN UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4 HETSYN 2 UA3 (1H,3H)-DIONE HETNAM UA3 URACIL ARABINOSE-3'-PHOSPHATE FORMUL UA3 C9 H13 N2 O9 P1 RESIDUE UA4 62 CONECT C5 3 N4 N6 N8 CONECT C10 4 C9 H101 H102 H103 CONECT C13 3 C14 C12 H13 CONECT C15 3 N20 C16 C14 CONECT C22 4 N20 C23 H221 H222 CONECT C24 4 C23 O25 H241 H242 CONECT C26 4 O25 H261 H262 H263 CONECT C28 3 C29 C27 H28 CONECT F34 1 C31 CONECT C31 3 F34 C32 C30 CONECT C32 3 C31 C27 H32 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 F33 CONECT F33 1 C29 CONECT C27 3 C28 C32 C18 CONECT C18 4 C27 C35 C19 O17 CONECT C35 4 C18 H351 H352 H353 CONECT C19 3 C18 O21 N20 CONECT O21 1 C19 CONECT N20 3 C15 C22 C19 CONECT C23 4 C22 C24 H231 H232 CONECT O25 2 C24 C26 CONECT C16 3 C15 C11 H16 CONECT C14 3 C13 C15 O17 CONECT O17 2 C18 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C2 CONECT C2 3 C11 C1 C3 CONECT C1 3 C2 C9 N6 CONECT C9 4 C10 C1 H91 H92 CONECT C3 3 C2 N7 N4 CONECT N7 3 C3 HN71 HN72 CONECT N4 2 C5 C3 CONECT N6 2 C5 C1 CONECT N8 3 C5 HN81 HN82 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET UA4 62 HETNAM UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU HETNAM 2 UA4 OROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZ HETNAM 3 UA4 IN-3(4H)-ONE FORMUL UA4 C25 H27 F2 N5 O3 RESIDUE UA5 24 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 N1 CONECT O1 1 S1 CONECT O2 2 S1 HO2 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C7 C4 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 END HET UA5 24 HETNAM UA5 (4-ETHYLPHENYL)SULFAMIC ACID FORMUL UA5 C8 H11 N1 O3 S1 RESIDUE UAA 18 CONECT O2 1 C2 CONECT N3 3 C4 C2 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 3 C7 O8A O8B CONECT O8A 1 C8 CONECT O8B 2 C8 HO1 CONECT O4 1 C4 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1 1 N1 CONECT HO1 1 O8B END HET UAA 18 HETSYN UAA 6-CARBOXYMETHYLURACIL HETNAM UAA URACIL-6-ACETIC ACID FORMUL UAA C6 H6 N2 O4 RESIDUE UAD 56 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O01 O02 O1A O5C CONECT PB 4 O02 O1B O2B O3B CONECT O01 1 PA CONECT O02 2 PA PB CONECT C1A 4 C2A O3B O5A H1A CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C1C 4 N1 C2C O4C H1C CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT O2B 1 PB CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT O3B 2 PB C1A CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT O5A 2 C1A C5M CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C5M 4 C4A O5A H5M H5MA CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 C1A xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT H1C 1 C1C CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT HN3 1 N3 END HET UAD 56 HETNAM UAD [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 2 UAD yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S, HETNAM 3 UAD 5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen HETNAM 4 UAD diphosphate FORMUL UAD C14 H22 N2 O16 P2 RESIDUE UAG 101 CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1B CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO'3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 PB C1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C18 4 O3' C20 C19 H18 CONECT C20 4 C18 H201 H202 H203 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT N4 3 C19 C21 HN4 CONECT C21 4 N4 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT N5 3 C22 C24 HN5 CONECT C24 4 N5 C25 C28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 O20 O21 CONECT O20 1 C27 CONECT O21 2 C27 HO1 CONECT C28 3 C24 O22 O23 CONECT O22 1 C28 CONECT O23 2 C28 HO3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO'2 1 O2' CONECT H3B 1 C3B CONECT HO'3 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN5 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO1 1 O21 CONECT HO3 1 O23 END HET UAG 101 HETNAM UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLU HETNAM 2 UAG TAMATE FORMUL UAG C28 H43 N5 O23 P2 RESIDUE UAL 17 CONECT C 3 O CA OXT CONECT N 3 CA HN H5 CONECT O 1 C CONECT C1 3 N1 N2 O2 CONECT N1 3 C1 CB H6 CONECT N2 3 C1 HN2 HN2A CONECT O2 1 C1 CONECT CA 3 C N CB CONECT CB 3 N1 CA HB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HB 1 CB CONECT H5 1 N CONECT H6 1 N1 CONECT HXT 1 OXT END HET UAL 17 HETNAM UAL (2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid FORMUL UAL C4 H7 N3 O3 RESIDUE UAP 24 CONECT S 4 O2 O1S O2S O3S CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 S C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O61 O62 CONECT O1S 2 S HO1S CONECT O2S 1 S CONECT O3S 1 S CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO1S 1 O1S CONECT HO61 1 O61 END HET UAP 24 HETNAM UAP 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic ac HETNAM 2 UAP id FORMUL UAP C6 H8 O9 S1 RESIDUE UAR 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UAR 34 HETNAM UAR URACIL ARABINOSE-5'-PHOSPHATE FORMUL UAR C9 H13 N2 O9 P1 RESIDUE UB1 39 CONECT O23 1 C22 CONECT C22 3 O23 O24 C21 CONECT O24 2 C22 HO24 CONECT C21 3 C22 S20 C17 CONECT S20 2 C21 C19 CONECT C19 3 S20 BR26 C18 CONECT BR26 1 C19 CONECT C18 3 C19 BR25 C17 CONECT BR25 1 C18 CONECT C17 3 C21 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C2 C4 CONECT C2 3 N3 O14 C1 CONECT O14 1 C2 CONECT C1 3 C2 C13 C6 CONECT C13 4 C1 H131 H132 H133 CONECT C6 3 C1 N5 H6 CONECT C4 3 N3 O15 N5 CONECT O15 1 C4 CONECT N5 3 C6 C4 C7 CONECT C7 4 N5 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT HO24 1 O24 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO12 1 O12 END HET UB1 39 HETNAM UB1 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo- HETNAM 2 UB1 3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothioph HETNAM 3 UB1 ene-2-carboxylic acid FORMUL UB1 C14 H13 Br2 N3 O6 S1 RESIDUE UB2 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C29 H1 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT C29 3 C1 H29 C28 CONECT C28 3 H28 C29 C4 CONECT C4 3 C3 C28 C5 CONECT C5 4 H5 H5A C4 O6 CONECT O6 2 C5 C7 CONECT C7 3 O6 O27 N8 CONECT O27 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 P10 H9 H9A CONECT P10 4 C9 O12 O11 N13 CONECT O12 1 P10 CONECT O11 2 P10 HO11 CONECT N13 3 P10 C14 HN13 CONECT C14 4 N13 C16 C15 H14 CONECT C16 3 C14 O26 N17 CONECT O26 1 C16 CONECT C15 4 C14 H15 H15A H15B CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C22 C19 H18 CONECT C22 4 C18 C23 H22 H22A CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H25 H25A H25B CONECT C24 4 C23 H24 H24A H24B CONECT C19 3 C18 O21 O20 CONECT O21 1 C19 CONECT O20 2 C19 HO20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 xxCONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO20 1 O20 END HET UB2 57 HETNAM UB2 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UB2 sphoryl]-L-alanyl-L-leucine FORMUL UB2 C18 H28 N3 O7 P1 RESIDUE UB3 63 CONECT C7 3 O29 O6 N8 CONECT O29 1 C7 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H5 H5A CONECT C4 3 C5 C30 C3 CONECT C30 3 C4 C31 H30 CONECT C31 3 C30 C1 H31 CONECT C1 3 C31 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 P10 H9 H9A CONECT P10 4 C9 O12 O11 N13 CONECT O12 1 P10 CONECT O11 2 P10 HO11 CONECT N13 3 P10 C14 HN13 CONECT C14 4 N13 C18 C15 H14 CONECT C18 3 C14 O28 N19 CONECT O28 1 C18 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C21 C24 H20 CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT C24 4 C20 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O23 2 C21 HO23 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 xxCONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO23 1 O23 END HET UB3 63 HETNAM UB3 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UB3 sphoryl]-L-valyl-L-leucine FORMUL UB3 C20 H32 N3 O7 P1 RESIDUE UBA 39 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA N4 HB1 HB2 CONECT N4 3 CB C5 C3 CONECT C5 3 N4 O8 N6 CONECT O8 1 C5 CONECT N6 3 C5 C1 C17 CONECT C1 3 N6 O7 C2 CONECT O7 1 C1 CONECT C2 3 C1 C6 C3 CONECT C6 4 C2 H61 H62 H63 CONECT C3 3 N4 C2 H3 CONECT C17 4 N6 C18 H171 H172 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 S20 H22 CONECT S20 2 C22 C19 CONECT C19 3 C18 S20 C10 CONECT C10 3 C19 O2 O1 CONECT O2 2 C10 HO2 CONECT O1 1 C10 CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO2 1 O2 END HET UBA 39 HETNAM UBA (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-Y HETNAM 2 UBA L-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE FORMUL UBA C14 H15 N3 O6 S1 RESIDUE UBB 32 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET UBB 32 HETNAM UBB 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE FORMUL UBB C9 H13 N2 O7 P1 RESIDUE UBC 39 CONECT O1 2 C10 HO1 CONECT C10 3 O1 O2 C22 CONECT O2 1 C10 CONECT C22 3 C10 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C17 CONECT C17 4 C21 N6 H171 H172 CONECT N6 3 C17 C5 C1 CONECT C5 3 N6 O8 N4 CONECT O8 1 C5 CONECT C1 3 N6 O7 C2 CONECT O7 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 3 C5 C3 CB CONECT CB 4 N4 CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O END HET UBC 39 HETNAM UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIM HETNAM 2 UBC IDINE-2,4-DIONE FORMUL UBC C15 H15 N3 O6 RESIDUE UBD 39 CONECT C2 3 N1 O2 N3 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT P1 4 O1P O2P O3P O5' CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT P2 4 O3' O4P O5P O6P CONECT O4P 2 P2 HO4P CONECT O5P 1 P2 CONECT O6P 2 P2 HO6P CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 xxCONECT HO4P 1 O4P xxCONECT HO6P 1 O6P END HET UBD 39 HETNAM UBD URIDINE 3',5'-BIS(DIHYDROGEN PHOSPHATE) FORMUL UBD C9 H14 N2 O12 P2 RESIDUE UBE 49 CONECT O24 1 C22 CONECT C22 3 O24 O23 C21 CONECT O23 2 C22 HO23 CONECT C21 3 C22 S20 C17 CONECT S20 2 C21 C19 CONECT C19 3 S20 C25 C18 CONECT C25 3 C19 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C18 3 C19 C17 H18 CONECT C17 3 C21 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C4 C2 CONECT C4 3 N3 O15 N5 CONECT O15 1 C4 CONECT C2 3 N3 O14 C1 CONECT O14 1 C2 CONECT C1 3 C2 C13 C6 CONECT C13 4 C1 H131 H132 H133 CONECT C6 3 C1 N5 H6 CONECT N5 3 C4 C6 C7 CONECT C7 4 N5 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT HO23 1 O23 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO12 1 O12 END HET UBE 49 HETNAM UBE 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo- HETNAM 2 UBE 3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene HETNAM 3 UBE -2-carboxylic acid FORMUL UBE C20 H19 N3 O6 S1 RESIDUE UBF 36 CONECT O23 2 C22 HO23 CONECT C22 3 O23 O24 C21 CONECT O24 1 C22 CONECT C21 3 C22 S20 C17 CONECT S20 2 C21 C19 CONECT C19 3 S20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C21 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C4 C2 CONECT C4 3 N3 O15 N5 CONECT O15 1 C4 CONECT C2 3 N3 O14 C1 CONECT O14 1 C2 CONECT C1 3 C2 BR13 C6 CONECT BR13 1 C1 CONECT C6 3 C1 N5 H6 CONECT N5 3 C4 C6 C7 CONECT C7 4 N5 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT HO23 1 O23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO11 1 O11 END HET UBF 36 HETNAM UBF 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3 HETNAM 2 UBF ,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxy HETNAM 3 UBF lic acid FORMUL UBF C13 H12 Br1 N3 O6 S1 RESIDUE UBI 49 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET UBI 49 HETNAM UBI 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihyd HETNAM 2 UBI rogen phosphate) FORMUL UBI C14 H22 N3 O9 P1 RESIDUE UBP 32 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN8 HN8A CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 HO92 CONECT C1 4 N3 C3 H1 H1A CONECT C3 4 C1 C10 H3 H3A CONECT C10 3 C3 O3 O1 CONECT O3 2 C10 HO3 CONECT O1 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HO92 1 O92 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 END HET UBP 32 HETSYN UBP (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimi HETSYN 2 UBP dine-2,4-dione HETNAM UBP 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1( HETNAM 2 UBP 2H)-yl]-L-alanine FORMUL UBP C10 H13 N3 O6 RESIDUE UBR 33 CONECT O1' 1 P CONECT P 4 O1' OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UBR 33 HETNAM UBR 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate) FORMUL UBR C9 H12 Br1 N2 O8 P1 RESIDUE UBS 63 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C20 H14 CONECT C15 3 C14 O24 N16 CONECT O24 1 C15 CONECT C20 4 C14 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C25 H17 CONECT C18 3 C17 O19 O32 CONECT O19 1 C18 CONECT C25 4 C17 C26 C31 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C31 4 C25 H31 H31A H31B CONECT O32 2 C18 HO32 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO32 1 O32 END HET UBS 63 HETNAM UBS N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBS sphoryl]-L-leucyl-L-valine FORMUL UBS C20 H32 N3 O7 P1 RESIDUE UBT 54 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O19 N10 CONECT O19 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O20 O21 N13 CONECT O20 1 P12 CONECT O21 2 P12 HO21 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 3 C14 O23 N16 CONECT O23 1 C15 CONECT C18 4 C14 C20 H18 H18A CONECT C20 4 C18 C22 C24 H20 CONECT C22 4 C20 H22 H22A H22B CONECT C24 4 C20 H24 H24A H24B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C27 H17 H17A CONECT C27 3 C17 O28 O31 CONECT O28 1 C27 CONECT O31 2 C27 HO31 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO21 1 O21 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO31 1 O31 END HET UBT 54 HETNAM UBT N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBT sphoryl]-L-leucylglycine FORMUL UBT C17 H26 N3 O7 P1 RESIDUE UBU 54 CONECT C23 3 C22 C1 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C1 H19 CONECT C1 3 C23 C19 C2 CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 O26 N5 CONECT O26 1 C4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 P7 H6 H6A CONECT P7 4 C6 O24 O8 N9 CONECT O24 1 P7 CONECT O8 2 P7 HO8 CONECT N9 3 P7 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 3 C10 N12 O25 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C10 C16 H15 H15A CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT O25 1 C11 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO8 1 O8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET UBU 54 HETNAM UBU N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBU sphoryl]-N-ethyl-L-leucinamide FORMUL UBU C17 H28 N3 O5 P1 RESIDUE UBV 66 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 O28 N16 CONECT O28 1 C15 CONECT C24 4 C14 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C29 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT C29 4 C17 C30 C H29 CONECT C30 4 C29 C31 H30 H30A CONECT C 4 C29 H HA HB CONECT C31 4 C30 H31 H31A H31B CONECT O20 2 C18 HO20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO20 1 O20 END HET UBV 66 HETNAM UBV N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBV sphoryl]-L-leucyl-L-isoleucine FORMUL UBV C21 H34 N3 O7 P1 RESIDUE UBW 63 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 O28 N16 CONECT O28 1 C15 CONECT C24 4 C14 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C29 C18 H17 CONECT C29 4 C17 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 H31 H31A H31B CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO20 1 O20 END HET UBW 63 HETNAM UBW N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBW sphoryl]-L-leucyl-L-norvaline FORMUL UBW C20 H32 N3 O7 P1 RESIDUE UBX 51 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O19 N10 CONECT O19 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O21 O20 N13 CONECT O21 1 P12 CONECT O20 2 P12 HO20 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C22 H14 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H25 CONECT C17 4 N16 H17 H17A H26 CONECT C22 4 C14 C27 H22 H22A CONECT O23 1 C15 CONECT C27 4 C22 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO20 1 O20 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 N16 CONECT H26 1 C17 END HET UBX 51 HETNAM UBX N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBX sphoryl]-N-methyl-L-leucinamide FORMUL UBX C16 H26 N3 O5 P1 RESIDUE UBY 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C20 H14 CONECT C15 3 C14 O24 N16 CONECT O24 1 C15 CONECT C20 4 C14 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C25 H17 CONECT C18 3 C17 O32 O19 CONECT O32 1 C18 CONECT C25 4 C17 H25 H25A H25B CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO19 1 O19 END HET UBY 57 HETNAM UBY N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBY sphoryl]-L-leucyl-L-alanine FORMUL UBY C18 H28 N3 O7 P1 RESIDUE UBZ 60 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C20 H14 CONECT C15 3 C14 O24 N16 CONECT O24 1 C15 CONECT C20 4 C14 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C25 H17 CONECT C18 3 C17 O32 O19 CONECT O32 1 C18 CONECT C25 4 C17 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO19 1 O19 END HET UBZ 60 HETNAM UBZ (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hy HETNAM 2 UBZ droxy)phosphoryl]-L-leucyl}amino)butanoic acid FORMUL UBZ C19 H30 N3 O7 P1 RESIDUE UC1 40 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 CL CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O7 2 C8 C11 CONECT C8 3 O7 C9 CA CONECT C9 3 C8 C10 C CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 H11 CONECT CA 4 C8 HA1 HA2 HA3 CONECT C 3 C9 S N CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 C2 C6 N CONECT C3 3 C2 C4 OB CONECT CL 1 C4 CONECT OB 2 C3 CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 3 CC CE HD CONECT CE 3 CD CF CG CONECT CF 4 CE HF1 HF2 HF3 CONECT CG 4 CE HG1 HG2 HG3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET UC1 40 HETSYN UC1 UC781 HETNAM UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL HETNAM 2 UC1 -BUT-2-ENYLOXY)-PHENYL]-AMIDE FORMUL UC1 C17 H18 Cl1 N1 O2 S1 RESIDUE UC2 42 CONECT O7 2 C8 C11 CONECT C8 3 O7 C9 CA CONECT C9 3 C8 C10 C CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 H11 CONECT CA 4 C8 HA1 HA2 HA3 CONECT C 3 C9 S N CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CB CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL 1 C4 CONECT CB 3 C3 NC HB CONECT NC 2 CB OD CONECT OD 2 NC CE CONECT CE 4 OD CF CG CH CONECT CF 4 CE HF1 HF2 HF3 CONECT CG 4 CE HG1 HG2 HG3 CONECT CH 4 CE HH1 HH2 HH3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET UC2 42 HETSYN UC2 UC10 HETNAM UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARB HETNAM 2 UC2 OTHIAMIDE FORMUL UC2 C17 H19 Cl1 N2 O2 S1 RESIDUE UC3 38 CONECT C 3 S N OF CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CA CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C3 OB OA CONECT OB 2 CA CC CONECT OA 1 CA CONECT CC 4 OB CD CE HC CONECT CD 4 CC HD1 HD2 HD3 CONECT CE 4 CC HE1 HE2 HE3 CONECT OF 2 C CG CONECT CG 4 OF CH CI HG CONECT CH 4 CG HH1 HH2 HH3 CONECT CI 4 CG HI1 HI2 HI3 CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HC 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI END HET UC3 38 HETSYN UC3 UC38 HETNAM UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]ME HETNAM 2 UC3 THYL]AMINO]-BENZOATE FORMUL UC3 C14 H18 Cl1 N1 O3 S1 RESIDUE UC4 41 CONECT CL 1 C2 CONECT C1 3 C2 C6 C7 CONECT C2 3 CL C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N CONECT C6 3 C1 C5 H6 CONECT O7 1 C7 CONECT C7 3 C1 O7 O8 CONECT O8 2 C7 C8 CONECT C8 4 O8 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT OA 2 CB CE CONECT CB 3 OA CC CF CONECT CC 3 CB S CG CONECT S 2 CC CD CONECT CD 4 S CE HD1 HD2 CONECT CE 4 OA CD HE1 HE2 CONECT CF 4 CB HF1 HF2 HF3 CONECT OG 1 CG CONECT CG 3 CC OG N CONECT N 3 C5 CG HN CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HN 1 N END HET UC4 41 HETSYN UC4 UC84 HETNAM UC4 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OX HETNAM 2 UC4 ATHIIN-3-YL)CARBONYL]AMINO]BENZOATE FORMUL UC4 C16 H18 Cl1 N1 O4 S1 RESIDUE UC5 40 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A C3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HO2A 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A xxCONECT HO1B 1 O1B xxCONECT HO2B 1 O2B END HET UC5 40 HETNAM UC5 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]U HETNAM 2 UC5 RIDINE FORMUL UC5 C10 H16 N2 O10 P2 RESIDUE UCB 72 CONECT N1 4 C4 C5 C17 C27 CONECT N2 3 C2 C3 H25 CONECT C1 3 C12 C20 C22 CONECT C2 3 N2 C12 O1 CONECT C3 4 N2 C10 C16 H32 CONECT C4 4 N1 C21 H2 H12 CONECT C5 4 N1 C10 H7 H16 CONECT C6 4 C14 C23 H3 H21 CONECT C7 3 C9 C13 H5 CONECT C8 4 C18 C21 H9 H27 CONECT C9 3 C7 C15 CL1 CONECT C10 4 C3 C5 H6 H20 CONECT C11 3 C25 C28 H30 CONECT C12 4 C1 C2 C26 H17 CONECT C13 3 C7 C24 H29 CONECT C14 4 C6 C19 H1 H28 CONECT C15 3 C9 C26 H18 CONECT C16 4 C3 C17 H11 H14 CONECT C17 4 N1 C16 H8 H23 CONECT C18 4 C8 C19 H19 H24 CONECT C19 4 C14 C18 H15 H34 CONECT C20 3 C1 C28 O2 CONECT C21 4 C4 C8 C23 H33 CONECT C22 3 C1 C25 H13 CONECT C23 4 C6 C21 H10 H31 CONECT C24 3 C13 C26 O2 CONECT C25 3 C11 C22 CL2 CONECT C26 3 C12 C15 C24 CONECT C27 4 N1 C29 H22 H26 CONECT C28 3 C11 C20 H4 CONECT O1 1 C2 CONECT O2 2 C20 C24 CONECT CL1 1 C9 CONECT CL2 1 C25 CONECT C29 4 C27 H291 H292 H293 CONECT H25 1 N2 CONECT H32 1 C3 CONECT H2 1 C4 CONECT H12 1 C4 CONECT H7 1 C5 CONECT H16 1 C5 CONECT H3 1 C6 CONECT H21 1 C6 CONECT H5 1 C7 CONECT H9 1 C8 CONECT H27 1 C8 CONECT H6 1 C10 CONECT H20 1 C10 CONECT H30 1 C11 CONECT H17 1 C12 CONECT H29 1 C13 CONECT H1 1 C14 CONECT H28 1 C14 CONECT H18 1 C15 CONECT H11 1 C16 CONECT H14 1 C16 CONECT H8 1 C17 CONECT H23 1 C17 CONECT H19 1 C18 CONECT H24 1 C18 CONECT H15 1 C19 CONECT H34 1 C19 CONECT H33 1 C21 CONECT H13 1 C22 CONECT H10 1 C23 CONECT H31 1 C23 CONECT H22 1 C27 CONECT H26 1 C27 CONECT H4 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET UCB 72 HETSYN UCB UCB35625 HETNAM UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL HETNAM 2 UCB )CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM FORMUL UCB C29 H37 Cl2 N2 O2 1+ RESIDUE UCD 47 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 3 CAA OAB N2 CONECT OAB 1 CAP CONECT N2 3 CAP C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CAX CONECT CAX 4 O3 OAM CAU HAX CONECT OAM 2 CAX CAR CONECT CAR 3 OAM CAQ CAJ CONECT CAQ 3 CAR OAE OAC CONECT OAE 2 CAQ HAE CONECT OAC 1 CAQ CONECT CAJ 3 CAR CAS HAJ CONECT CAS 4 CAJ OAF CAU HAS CONECT OAF 2 CAS HAF CONECT CAU 4 CAX CAS OAH HAU CONECT OAH 2 CAU HAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT HAJ 1 CAJ CONECT HAS 1 CAS CONECT HAF 1 OAF CONECT HAU 1 CAU CONECT HAH 1 OAH END HET UCD 47 HETSYN UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-A HETSYN 2 UCD CETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN DISACCHA HETSYN 3 UCD RIDE HETNAM UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROX HETNAM 2 UCD Y-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DI HETNAM 3 UCD HYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL UCD C14 H21 N1 O11 RESIDUE UCK 44 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 C26 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 N16 H04 CONECT C05 3 C04 N06 O15 CONECT N06 3 C05 C07 H06 CONECT C07 4 N06 C08 H071 H072 CONECT C08 3 C07 C09 C14 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 CL1 C13 CONECT CL1 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C08 C13 H14 CONECT O15 1 C05 CONECT N16 3 C04 C17 C26 CONECT C17 3 N16 C18 O25 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O25 1 C17 CONECT C26 4 C02 N16 H261 H262 CONECT H01 1 O01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H04 1 C04 CONECT H06 1 N06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H09 1 C09 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UCK 44 HETNAM UCK (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)m HETNAM 2 UCK ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide FORMUL UCK C19 H18 Cl2 N2 O3 RESIDUE UCL 33 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CL CONECT C6 3 N1 C5 H6 CONECT CL 1 C5 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UCL 33 HETNAM UCL 5-CHLORO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL UCL C9 H12 Cl1 N2 O8 P1 RESIDUE UCM 45 CONECT N18 3 C29 C27 H18 CONECT C29 3 N18 O30 C10 CONECT O30 1 C29 CONECT C10 3 C29 C09 C11 CONECT C09 3 C10 C15 C08 CONECT C15 3 C09 C16 C31 CONECT C16 3 C15 C34 N17 CONECT C34 3 C16 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C15 C32 H31 CONECT N17 3 C16 C08 C02 CONECT C08 3 C09 N17 C07 CONECT C07 3 C08 N06 C12 CONECT N06 3 C07 C14 C05 CONECT C14 3 N06 C13 C19 CONECT C13 3 C14 C22 C12 CONECT C22 3 C13 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C14 C20 H19 CONECT C12 3 C07 C13 C11 CONECT C11 3 C10 C12 C27 CONECT C27 3 N18 C11 O28 CONECT O28 1 C27 CONECT C05 4 N06 O01 C04 H05 CONECT O01 2 C05 C02 CONECT C02 4 N17 O01 C03 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C05 C03 H041 H042 CONECT H18 1 N18 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H05 1 C05 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 END HET UCM 45 HETSYN UCM SB218078 HETNAM UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDO HETNAM 2 UCM LO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCI HETNAM 3 UCM NE-1,3(2H)-DIONE FORMUL UCM C24 H15 N3 O3 RESIDUE UCN 62 CONECT O37 2 C9 H37 CONECT C9 4 O37 N1 C10 H9 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 O5 C7 CONECT O5 1 C8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 C19 CONECT C5 3 C6 C20 C4 CONECT C20 3 C5 C1 N3 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C20 C19 C25 CONECT C19 3 C6 N3 C18 CONECT C18 3 C19 N2 C11 CONECT N2 3 C18 C17 C21 CONECT C17 3 N2 C12 C16 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C11 3 C18 C12 C10 CONECT C10 3 C9 C7 C11 CONECT C21 4 N2 O4 C22 C26 CONECT O4 2 C21 C25 CONECT C25 4 N3 O4 C24 H25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 N4 C22 H23 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 H281 H282 H283 CONECT C22 4 C21 C23 O6 H22 CONECT O6 2 C22 C27 CONECT C27 4 O6 H271 H272 H273 CONECT C26 4 C21 H261 H262 H263 CONECT H37 1 O37 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET UCN 62 HETNAM UCN 7-HYDROXYSTAUROSPORINE FORMUL UCN C28 H26 N4 O4 RESIDUE UCP 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT CC 4 PB PG HCC1 HCC2 CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT HCC1 1 CC CONECT HCC2 1 CC xxCONECT HOG2 1 O2G xxCONECT HOG3 1 O3G END HET UCP 45 HETNAM UCP PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER FORMUL UCP C10 H17 N2 O13 P3 RESIDUE UD0 89 CONECT P 4 OP1 OP2 OP3 OP4 CONECT C1 4 O1 C2 OA1 H1 CONECT N1 2 C1' C6' CONECT O1 2 C1 C5 CONECT C2 4 C1 C3 N2A H2 CONECT C3 4 C2 C4 N3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O1 C4 C6 H5 CONECT C6 3 C5 O6A O6B CONECT PA 4 OA1 OA2 OA3 OB4 CONECT PB 4 O5' OB1 OB2 OB4 CONECT C1' 3 N1 C1A C2' CONECT O1' 2 C2' HO1' CONECT C1'A 4C2'A O4' NBZ H1' CONECT C1A 4 C1' H1A H1AA H1AB CONECT C2' 3 C1' O1' C3' CONECT C2'A 4C1'A O2' C3'A H2' CONECT O2' 2C2'A HO2' CONECT C2A 3 N2A O2A C2B CONECT N2A 3 C2 C2A HN2A CONECT O2A 1 C2A CONECT C2B 4 C2A H2B H2BA H2BB CONECT C3' 3 C2' C4' C5' CONECT C3'A 4C2'A O3' C4'A H3' CONECT O3' 2C3'A HO3' CONECT N3A 2 C3 C4' CONECT C4' 3 C3' N3A H4' CONECT C4'A 4C3'A O4' C5'A H4'A CONECT O4' 2C1'A C4'A CONECT O4A 2 C4 HO4A CONECT C5' 3 C3' C6' C7' CONECT C5'A 4C4'A O5' H5' H5'A CONECT O5' 2 PB C5'A CONECT C6' 3 N1 C5' H6' CONECT O6A 1 C6 CONECT O6B 2 C6 HO6B CONECT C7' 4 C5' OP4 H7' H7'A CONECT OA1 2 C1 PA CONECT OA2 2 PA HOA2 CONECT OA3 1 PA CONECT OAE 1 CBO CONECT OAF 1 CBP CONECT CAT 3 CAU CBO HAT CONECT CAU 3 CAT NBZ HAU CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB4 2 PA PB CONECT NBB 3 CBO CBP HNBB CONECT CBO 3 OAE CAT NBB CONECT CBP 3 OAF NBB NBZ CONECT NBZ 3C1'A CAU CBP CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C7' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1' 1 O1' CONECT H1' 1C1'A CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H2' 1C2'A CONECT HO2' 1 O2' CONECT HN2A 1 N2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2BB 1 C2B CONECT H3' 1C3'A CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H4'A 1C4'A CONECT HO4A 1 O4A CONECT H5' 1C5'A CONECT H5'A 1C5'A CONECT H6' 1 C6' CONECT HO6B 1 O6B CONECT H7' 1 C7' CONECT H7'A 1 C7' xxCONECT HOA2 1 OA2 CONECT HAT 1 CAT CONECT HAU 1 CAU xxCONECT HOB2 1 OB2 xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT HNBB 1 NBB END HET UD0 89 HETNAM UD0 (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R HETNAM 2 UD0 ,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4 HETNAM 3 UD0 -dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phospho HETNAM 4 UD0 ryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3- HETNAM 5 UD0 hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m HETNAM 6 UD0 ethylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid FORMUL UD0 C25 H34 N5 O22 P3 RESIDUE UD1 66 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' HN2' CONECT O1' 2 C1' PB CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3A CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN2' 1 N2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3A 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B END HET UD1 66 HETNAM UD1 URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE FORMUL UD1 C17 H27 N3 O17 P2 RESIDUE UD2 66 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' HN2' CONECT O1' 2 C1' PB CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3A CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 2 PA HOA2 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 2 PB HOB2 CONECT O2B 1 PB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN2' 1 N2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3A 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOA2 1 O1A xxCONECT HOB2 1 O1B END HET UD2 66 HETSYN UD2 (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETSYN 2 UD2 xymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4 HETSYN 3 UD2 -dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetr HETSYN 4 UD2 ahydrofuran-2-yl]methyl dihydrogen diphosphate HETNAM UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE FORMUL UD2 C17 H27 N3 O17 P2 RESIDUE UD4 66 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C1B CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O7' 1 C7' CONECT C7' 3 O7' C8' N2' CONECT C8' 4 C7' H8' H8'A H8'B CONECT N2' 3 C7' C2' HN2' CONECT C2' 4 N2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4A C5' H4' CONECT N4A 3 C4' HN4A HN4B CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6' H6'A H6'B CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' O1' H1' CONECT O1' 2 C1' PB CONECT PB 4 O1' O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5B CONECT O2A 2 PA HO2A CONECT O1A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B H5BA CONECT C4B 4 C5B O4B C2B H4B CONECT O4B 2 C4B C1B CONECT C2B 4 C4B O3B C3B H2B CONECT O3B 2 C2B HO3B CONECT C3B 4 C2B O2' C1B H3B CONECT O2' 2 C3B HO2' CONECT C1B 4 N1 O4B C3B H1B CONECT O2 1 C2 CONECT O4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN2' 1 N2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4A 1 N4A CONECT HN4B 1 N4A CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' CONECT H1' 1 C1' xxCONECT HO1B 1 O1B xxCONECT HO2A 1 O2A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H2B 1 C2B CONECT HO3B 1 O3B CONECT H3B 1 C3B CONECT HO2' 1 O2' CONECT H1B 1 C1B CONECT HN3 1 N3 END HET UD4 66 HETSYN UD4 (2R,3R,4S,5S,6R)-3-(acetylamino)-5-amino-4-hydroxy-6-me HETSYN 2 UD4 thyltetrahydro-2H-pyran-2-yl HETNAM UD4 UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyr HETNAM 2 UD4 anose FORMUL UD4 C17 H28 N4 O15 P2 RESIDUE UD5 33 CONECT P 3 OP1 OP2 O5' CONECT OP1 2 P H1P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 xxCONECT H1P 1 OP1 xxCONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UD5 33 HETNAM UD5 5-FLUOROURIDINE FORMUL UD5 C9 H12 F1 N2 O8 P1 RESIDUE UD6 67 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 PB C1' CONECT O1A 2 PA HO1A CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT C2' 4 C1' C3' C9' H2' CONECT O2' 2 C2B HO2' CONECT O2A 1 PA CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 O7' C8' C9' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT C9' 4 C2' C7' H9' H9'A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2B 1 C2B xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT HN3 1 N3 END HET UD6 67 HETSYN UD6 UDP-2-ketoGlc HETNAM UD6 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl HETNAM 2 UD6 ]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 UD6 ryl] [(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidan HETNAM 4 UD6 yl)-3-(2-oxidanylidenepropyl)oxan-2-yl] hydrogen phosph HETNAM 5 UD6 ate FORMUL UD6 C18 H28 N2 O17 P2 RESIDUE UD7 63 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 N1 C5 H3 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' O5' H4 CONECT O1' 2 PB C1' CONECT O1A 2 PA H5 CONECT C1B 4 N1 C2B O4B H6 CONECT O1B 1 PB CONECT C2' 4 C1' C3' N2' H7 CONECT O2' 2 C2B H8 CONECT O2A 1 PA CONECT C2B 4 C1B O2' C3B H9 CONECT O2B 2 PB H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H13 CONECT O3B 2 C3B H14 CONECT C4' 3 C3' O4' C5' CONECT O4' 1 C4' CONECT C4B 4 C3B O4B C5B H15 CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H16 CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H17 H18 CONECT O5B 2 PA C5B CONECT C6' 4 C5' H19 H20 H21 CONECT C7' 3 O7' C8' N2' CONECT O7' 1 C7' CONECT C8' 4 C7' H22 H23 H24 CONECT N2' 3 C2' C7' H25 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 O1A CONECT H6 1 C1B CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 C2B xxCONECT H10 1 O2B CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C3B CONECT H14 1 O3B CONECT H15 1 C4B CONECT H16 1 C5' CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C6' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 C8' CONECT H23 1 C8' CONECT H24 1 C8' CONECT H25 1 N2' END HET UD7 63 HETNAM UD7 [(2R,3R,4R,6R)-3-acetamido-6-methyl-4-oxidanyl-5-oxidan HETNAM 2 UD7 ylidene-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanyli HETNAM 3 UD7 dene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]metho HETNAM 4 UD7 xy-oxidanyl-phosphoryl] hydrogen phosphate FORMUL UD7 C17 H25 N3 O16 P2 RESIDUE UDA 81 CONECT C1 3 N1 C6 O1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C5 C2 CONECT C5 3 N2 C6 H6 CONECT C6 3 C1 C5 H7 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 C15 O11 H9 CONECT C2 4 N2 C9 O3 H3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C15 C12 H4 CONECT C15 4 C9 C4 O14 H5 CONECT C12 4 C4 O4 H121 H122 CONECT O14 2 C15 H14 CONECT O11 2 C9 H11 CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 C10 CONECT O9 1 P2 CONECT O10 2 P2 H2 CONECT C10 4 O8 C18 O23 H10 CONECT C18 4 C10 C13 N3 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 C17 O23 H16 CONECT C17 4 C16 O24 H171 H172 CONECT C7 3 N3 O12 C8 CONECT N3 3 C18 C7 HN3 CONECT O21 2 C13 C11 CONECT O22 2 C20 H22 CONECT O23 2 C10 C16 CONECT O24 2 C17 H24 CONECT O12 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 H191 H192 H193 CONECT O13 2 C11 P3 CONECT P3 4 O13 O15 O16 O17 CONECT O15 2 P3 H15 CONECT O16 2 P3 H1 CONECT O17 1 P3 CONECT C14 3 C11 O18 O19 CONECT O18 1 C14 CONECT O19 2 C14 H19 CONECT HN1 1 N1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H9 1 C9 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 O14 CONECT H11 1 O11 xxCONECT HO6 1 O6 CONECT H2 1 O10 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H22 1 O22 CONECT H24 1 O24 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 xxCONECT H15 1 O15 CONECT H1 1 O16 CONECT H19 1 O19 END HET UDA 81 HETNAM UDA 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE- HETNAM 2 UDA N-ACETYLGLUCOSAMINE FORMUL UDA C20 H32 N3 O23 P3 RESIDUE UDB 61 CONECT C 3 O CA NAS CONECT N 3 CA CAG HN CONECT O 1 C CONECT F1 1 CAL CONECT F2 1 CAN CONECT CA 4 C N CB HA CONECT CB 4 CA CAA CAC CAD CONECT CAA 4 CB HAA HAAA HAAB CONECT CAC 4 CB HAC HACA HACB CONECT CAD 4 CB HAD HADA HADB CONECT CAG 3 N OAH NAI CONECT OAH 1 CAG CONECT NAI 3 CAG CAJ HNAI CONECT CAJ 3 NAI CAK CAP CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 F1 CAK CAM CONECT CAM 3 CAL CAN HAM CONECT CAN 3 F2 CAM CAP CONECT CAP 3 CAJ CAN HAP CONECT NAS 3 C CAT CAY CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 3 CAT OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU OAX HNAW CONECT OAX 2 NAW HOAX CONECT CAY 4 NAS CAZ HAY HAYA CONECT CAZ 4 CAY CBA CBD HAZ CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CAZ CBC HBD HBDA CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD END HET UDB 61 HETNAM UDB (S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)urei HETNAM 2 UDB do)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanam HETNAM 3 UDB ide FORMUL UDB C21 H30 F2 N4 O4 RESIDUE UDC 47 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CBN CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT CBN 4 O3 CBO CBR CBS CONECT CBO 3 CBN OBP OBQ CONECT OBP 2 CBO HOBP CONECT OBQ 1 CBO CONECT CBR 4 CBN HBR HBRA HBRB CONECT CBS 4 CBN OBT CBU HBS CONECT OBT 2 CBS HOBT CONECT CBU 4 CBS OBV HBU HBUA CONECT OBV 2 CBU HOBV CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HOBP 1 OBP CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBS 1 CBS CONECT HOBT 1 OBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HOBV 1 OBV END HET UDC 47 HETNAM UDC 2-(acetylamino)-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybut HETNAM 2 UDC an-2-yl]-2-deoxy-alpha-D-glucopyranose FORMUL UDC C13 H23 N1 O10 RESIDUE UDD 53 CONECT CAJ 3 CAL CAX HAJ CONECT CAL 3 CAJ CAZ HAL CONECT CAZ 3 CAL CBF CAM CONECT CBF 4 CAZ FAB FAC FAA CONECT FAB 1 CBF CONECT FAC 1 CBF CONECT FAA 1 CBF CONECT CAM 3 CAZ CAK HAM CONECT CAK 3 CAM CAX HAK CONECT CAX 3 CAJ CAK NBE CONECT NBE 3 CAX CAY CBC CONECT CAY 3 NBE CAI CAP CONECT CAI 3 CAY CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG NAV HAH CONECT NAV 2 CAH CAP CONECT CAP 3 CAY NAV HAP CONECT CBC 4 NBE CAS CAR HBC CONECT CAS 4 CBC CAU HAS1 HAS2 CONECT CAU 4 CAS NBD HAU1 HAU2 CONECT CAR 4 CBC CAT HAR1 HAR2 CONECT CAT 4 CAR NBD HAT1 HAT2 CONECT NBD 3 CAU CAT CBB CONECT CBB 3 NBD NAW CAO CONECT NAW 2 CBB CAQ CONECT CAQ 3 NAW CBA HAQ CONECT CBA 3 CAQ CBG CAN CONECT CBG 4 CBA FAE FAF FAD CONECT FAE 1 CBG CONECT FAF 1 CBG CONECT FAD 1 CBG CONECT CAN 3 CBA CAO HAN CONECT CAO 3 CBB CAN HAO CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HBC 1 CBC CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAN 1 CAN END HET UDD 53 HETNAM UDD N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl) HETNAM 2 UDD pyridin-2-yl]piperidin-4-yl]pyridin-3-amine FORMUL UDD C23 H20 F6 N4 RESIDUE UDG 145 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O15 CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 C2' O3B O5' H1' CONECT C11 4 N1 C12 O14 H1'A CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' N34 H2' CONECT C12 4 C11 O2' C13 H2'A CONECT O2' 2 C12 HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3' 4 C2' C4' O51 H3' CONECT C13 4 C12 O3' C14 H3'A CONECT O3' 2 C13 HO3' CONECT N34 3 C2' C35 HN34 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 H37 H37A CONECT C38 4 C37 C39 O50 H38 CONECT C39 4 C38 C40 H39 H39A CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C14 4 C13 O14 C15 H4'A CONECT O14 2 C11 C14 CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 H49 H49A H49B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C15 4 C14 O15 H5'A H5AA CONECT O15 2 PA C15 CONECT O50 2 C38 HO50 CONECT O51 2 C3' C52 CONECT C52 3 O51 O53 C54 CONECT O53 1 C52 CONECT C54 4 C52 C55 H54 H54A CONECT C55 4 C54 C56 O67 H55 CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C56 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 C60 H59 H59A CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C60 4 C59 C61 H60 H60A CONECT C61 4 C60 C62 H61 H61A CONECT C62 4 C61 C63 H62 H62A CONECT C63 4 C62 C64 H63 H63A CONECT C64 4 C63 C65 H64 H64A CONECT C65 4 C64 C66 H65 H65A CONECT C66 4 C65 H66 H66A H66B CONECT O67 2 C55 HO67 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C11 xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C12 CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H3'A 1 C13 CONECT HO3' 1 O3' CONECT HN34 1 N34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4'A 1 C14 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H5' 1 C5' CONECT H5'A 1 C15 CONECT H5AA 1 C15 CONECT HO50 1 O50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H66B 1 C66 CONECT HO67 1 O67 CONECT HN3 1 N3 END HET UDG 145 HETNAM UDG (2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-d HETNAM 2 UDG ioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrah HETNAM 3 UDG ydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy HETNAM 4 UDG )phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3 HETNAM 5 UDG -hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3 HETNAM 6 UDG R)-3-hydroxytetradecanoate FORMUL UDG C43 H77 N3 O20 P2 RESIDUE UDH 59 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4' H1' CONECT C2B 4 C1B O2' C3B H2' CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3' H3' CONECT C4B 4 C3B O4' C5B H4' CONECT O4' 2 C1B C4B CONECT O3' 2 C3B HO3' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB C1' CONECT O3B 2 PB HOB3 CONECT C1' 4 O2B C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5B H5D CONECT C6' 4 C5' N6' H6'1 H6'2 CONECT N6' 3 C6' HN'1 HN'2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT HO2' 1 O2' CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT HO3' 1 O3' CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOB3 1 O3B CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN'1 1 N6' CONECT HN'2 1 N6' END HET UDH 59 HETNAM UDH 6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE FORMUL UDH C15 H27 N3 O12 P2 RESIDUE UDM 68 CONECT C1' 4 C2' CB O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' H3 CONECT CB 4 C1' PB HB1 HB2 CONECT O3' 2 C3' H4 CONECT O4' 2 C4' H7 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D H1 CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D H2 CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 CB O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3 1 N2' CONECT HB1 1 CB CONECT HB2 1 CB CONECT H4 1 O3' CONECT H7 1 O4' CONECT H6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H1 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H2 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B END HET UDM 68 HETSYN UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYM HETSYN 2 UDM ETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)METHYLPHOSPHONIC (((2R, HETSYN 3 UDM 3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3 HETSYN 4 UDM ,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) AN HETSYN 5 UDM HYDRIDE HETNAM UDM URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE FORMUL UDM C18 H29 N3 O16 P2 RESIDUE UDO 53 CONECT CAM 3 CAO CBA HAM CONECT CAO 3 CAM CBB HAO CONECT CBB 3 CAO CBF CAP CONECT CBF 4 CBB FAC FAD FAB CONECT FAC 1 CBF CONECT FAD 1 CBF CONECT FAB 1 CBF CONECT CAP 3 CBB CAN HAP CONECT CAN 3 CAP CBA HAN CONECT CBA 3 CAM CAN NBE CONECT NBE 3 CBA CAU CAT CONECT CAU 4 NBE CAS HAU1 HAU2 CONECT CAS 4 CAU NBD HAS1 HAS2 CONECT CAT 4 NBE CAR HAT1 HAT2 CONECT CAR 4 CAT NBD HAR1 HAR2 CONECT NBD 3 CAS CAR CAW CONECT CAW 3 NBD OAA CBC CONECT OAA 1 CAW CONECT CBC 4 CAW CAY CAZ HBC CONECT CAY 3 CBC CAK CAL CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAX HAI CONECT CAX 3 CAI CLA CAJ CONECT CLA 1 CAX CONECT CAJ 3 CAX CAL HAJ CONECT CAL 3 CAY CAJ HAL CONECT CAZ 3 CBC CAH CAQ CONECT CAH 3 CAZ CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF NAV HAG CONECT NAV 2 CAG CAQ CONECT CAQ 3 CAZ NAV HAQ CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBC 1 CBC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAQ 1 CAQ CONECT HAF 1 CAF CONECT HAG 1 CAG END HET UDO 53 HETNAM UDO (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluor HETNAM 2 UDO omethyl)phenyl]piperazin-1-yl]ethanone FORMUL UDO C24 H21 Cl1 F3 N3 O1 RESIDUE UDP 39 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOB3 1 O3B END HET UDP 39 HETNAM UDP URIDINE-5'-DIPHOSPHATE FORMUL UDP C9 H14 N2 O12 P2 RESIDUE UDR 65 CONECT CAA 4 OAS HAA HAAA HAAB CONECT CAB 4 SAV HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT CAE 4 CBA HAE HAEA HAEB CONECT CAF 4 NBJ HAF HAFA HAFB CONECT OAG 1 CAW CONECT OAH 1 CBG CONECT CAI 3 CAN CAX HAI CONECT CAJ 3 CAY CBB HAJ CONECT CAK 3 CBA CBC HAK CONECT CAL 3 CBB CBE HAL CONECT CAM 3 CBC CBH HAM CONECT CAN 4 CAI CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CBD HAP HAPA CONECT NAQ 2 NAR CAZ CONECT NAR 2 NAQ CBD CONECT OAS 2 CAA CBF CONECT OAT 2 CAZ CBD CONECT OAU 2 CBG CBI CONECT SAV 2 CAB CAW CONECT CAW 3 OAG SAV CBE CONECT CAX 3 CAI CBB CBC CONECT CAY 3 CAC CAJ CBF CONECT CAZ 3 CAD NAQ OAT CONECT CBA 3 CAE CAK CBI CONECT CBB 3 CAJ CAL CAX CONECT CBC 3 CAK CAM CAX CONECT CBD 3 CAP NAR OAT CONECT CBE 3 CAL CAW CBF CONECT CBF 3 OAS CAY CBE CONECT CBG 3 OAH OAU NBJ CONECT CBH 3 CAM CBI NBJ CONECT CBI 3 OAU CBA CBH CONECT NBJ 3 CAF CBG CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET UDR 65 HETSYN UDR S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3- HETSYN 2 UDR benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent- HETSYN 3 UDR 1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate HETNAM UDR (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[ HETNAM 2 UDR d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1- HETNAM 3 UDR enyl)-2-methoxy-3-methylbenzothioate FORMUL UDR C27 H29 N3 O5 S1 RESIDUE UDS 32 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C2 O1 N CONECT O1 1 C11 CONECT O3 2 C3 H3 CONECT N 3 C11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG 1 OG END HET UDS 32 HETNAM UDS N-[(3-HYDROXYQUINOLIN-2-YL)CARBONYL]-D-SERINE FORMUL UDS C13 H12 N2 O5 RESIDUE UDT 36 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O2 H21 H22 CONECT O2 2 C2 C1 CONECT C1 3 O2 O1 S1 CONECT O1 1 C1 CONECT S1 2 C1 HS1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET UDT 36 HETNAM UDT O-DECYL HYDROGEN THIOCARBONATE FORMUL UDT C11 H22 O2 S1 RESIDUE UDX 56 CONECT C1' 4 C2' O5' O3B H1' CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C1' C5' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5A1 H5A2 CONECT C4D 4 C5D O4D C3D H4A1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3A1 CONECT O3D 2 C3D HOA3 CONECT C2D 4 C3D O2D C1D H2A1 CONECT O2D 2 C2D HOC2 CONECT C1D 4 O4D C2D N1 H1'1 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H51 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT HO'3 1 O3' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5A1 1 C5D CONECT H5A2 1 C5D CONECT H4A1 1 C4D CONECT H3A1 1 C3D CONECT HOA3 1 O3D CONECT H2A1 1 C2D CONECT HOC2 1 O2D CONECT H1'1 1 C1D CONECT H61 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 END HET UDX 56 HETSYN UDX UDP-ALPHA-D-XYLOPYRANOSE HETNAM UDX URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE FORMUL UDX C14 H22 N2 O16 P2 RESIDUE UDZ 68 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 N1 C5 H3 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' O5' H4 CONECT O1' 2 PB C1' CONECT O1A 1 PA CONECT C1B 4 N1 C2B O4B H5 CONECT O1B 1 PB CONECT C2' 4 C1' C3' N2' H6 CONECT O2' 2 C2B H7 CONECT O2A 2 PA H8 CONECT C2B 4 C1B O2' C3B H9 CONECT O2B 2 PB H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H13 CONECT O3B 2 C3B H14 CONECT C4' 4 C3' O4' C5' H15 CONECT O4' 2 C4' H16 CONECT C4B 4 C3B O4B C5B H17 CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H18 CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H19 H20 CONECT O5B 2 PA C5B CONECT C6' 4 C5' N6' H21 H22 CONECT C7' 3 O7' C8' N2' CONECT O7' 1 C7' CONECT C8' 4 C7' H23 H24 H25 CONECT N2' 3 C2' C7' H26 CONECT N41 2 N40 H27 CONECT N40 2 N41 N6' CONECT N6' 2 C6' N40 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C1B CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 O2A CONECT H9 1 C2B xxCONECT H10 1 O2B CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C3B CONECT H14 1 O3B CONECT H15 1 C4' CONECT H16 1 O4' CONECT H17 1 C4B CONECT H18 1 C5' CONECT H19 1 C5B CONECT H20 1 C5B CONECT H21 1 C6' CONECT H22 1 C6' CONECT H23 1 C8' CONECT H24 1 C8' CONECT H25 1 C8' CONECT H26 1 N2' CONECT H27 1 N41 END HET UDZ 68 HETNAM UDZ [(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4 HETNAM 2 UDZ -bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxo HETNAM 3 UDZ lan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosp HETNAM 4 UDZ horyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanyl HETNAM 5 UDZ idene-azanium FORMUL UDZ C17 H27 N6 O16 P2 1+ RESIDUE UE1 75 CONECT N1 3 C2 N5 S32 CONECT C2 3 N1 N3 O35 CONECT N3 3 C2 C4 C36 CONECT C4 3 N3 N5 C41 CONECT N5 2 N1 C4 CONECT N6 2 C7 C27 CONECT C7 3 N6 S8 N28 CONECT S8 2 C7 C9 CONECT C9 3 S8 C27 H9 CONECT C10 4 C11 C13 N15 H10 CONECT C11 3 C10 O14 H11 CONECT N12 3 C13 C29 HN12 CONECT C13 4 C10 N12 H13 H13A CONECT O14 1 C11 CONECT N15 3 C10 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 C27 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 4 O20 C22 C23 C24 CONECT C22 3 C21 O25 O26 CONECT C23 4 C21 H23 H23A H23B CONECT C24 4 C21 H24 H24A H24B CONECT O25 1 C22 CONECT O26 1 C22 CONECT C27 3 N6 C9 C18 CONECT N28 3 C7 HN28 HN2A CONECT C29 3 N12 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 S32 HN31 CONECT S32 4 N1 N31 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT O35 1 C2 CONECT C36 4 N3 C37 H36 H36A CONECT C37 4 C36 C38 O39 H37 CONECT C38 4 C37 O40 H38 H38A CONECT O39 2 C37 HO39 CONECT O40 2 C38 HO40 CONECT C41 3 C4 N42 C46 CONECT N42 2 C41 C43 CONECT C43 3 N42 C44 H43 CONECT C44 3 C43 C45 O48 CONECT C45 3 C44 C46 O47 CONECT C46 3 C41 C45 H46 CONECT O47 2 C45 HO47 CONECT O48 2 C44 HO48 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN31 1 N31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT HO40 1 O40 CONECT H43 1 C43 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT HO48 1 O48 END HET UE1 75 HETSYN UE1 MC-1 (open form) HETNAM UE1 (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-d HETNAM 2 UE1 ihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5 HETNAM 3 UE1 -dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl HETNAM 4 UE1 -10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en- HETNAM 5 UE1 11-oate FORMUL UE1 C23 H27 N10 O13 S2 1- RESIDUE UEP 40 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C7 4 C8 C6 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C6 3 N1 C7 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 xxCONECT HO3P 1 O3P xxCONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5 1 C5 CONECT HN3 1 N3 END HET UEP 40 HETSYN UEP 6-ethyl-UMP HETNAM UEP 6-ethyluridine 5'-phosphate FORMUL UEP C11 H17 N2 O9 P1 RESIDUE UF0 63 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT O1 2 C1V HO1 CONECT CA 4 C N CB HA CONECT CB 4 CA O1Y HB HBA CONECT O1A 2 C1B P1R CONECT C1B 4 O1A C1C H1B H1BA CONECT C1C 4 C1B C1D C1P C1Q CONECT C1D 4 C1C C1E O1X H1D CONECT C1E 3 C1D N1F O1G CONECT N1F 3 C1E C1H HN1F CONECT O1G 1 C1E CONECT C1H 4 N1F C1I H1H H1HA CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 3 C1I N1K O1L CONECT N1K 3 C1J C1M HN1K CONECT O1L 1 C1J CONECT C1M 4 N1K C1N H1M H1MA CONECT C1N 4 C1M N1O H1N H1NA CONECT N1O 3 C1N C1U HN1O CONECT C1P 4 C1C H1P H1PA H1PB CONECT C1Q 4 C1C H1Q H1QA H1QB CONECT P1R 4 O1A O1S O1T O1Y CONECT O1S 2 P1R HO1S CONECT O1T 1 P1R CONECT C1U 3 N1O C1V O1W CONECT C1V 4 O1 C1U H1V H1VA CONECT O1W 1 C1U CONECT O1X 2 C1D HO1X CONECT O1Y 2 CB P1R CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1D 1 C1D CONECT HN1F 1 N1F CONECT H1H 1 C1H CONECT H1HA 1 C1H CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT HN1K 1 N1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1N 1 C1N CONECT H1NA 1 C1N CONECT HN1O 1 N1O CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H1QB 1 C1Q xxCONECT HO1S 1 O1S CONECT H1V 1 C1V CONECT H1VA 1 C1V CONECT HO1X 1 O1X CONECT HOXT 1 OXT END HET UF0 63 HETNAM UF0 O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacety HETNAM 2 UF0 l)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4- HETNAM 3 UF0 oxobutyl]oxy}phosphoryl]-L-serine FORMUL UF0 C16 H31 N4 O11 P1 RESIDUE UF2 33 CONECT P 4 O1P O5' O2P O1 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H1 H2 CONECT C4' 4 C5' C3' O4' H3 CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' F2' C1' H6 CONECT F2' 1 C2' CONECT C1' 4 C2' O4' N1 H7 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 N3 O4 CONECT N3 3 C4 C2 H10 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT O4 1 C4 CONECT O2P 2 P H11 CONECT O1 2 P H12 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 C1' CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 N3 xxCONECT H11 1 O2P xxCONECT H12 1 O1 END HET UF2 33 HETSYN UF2 2'-fluoro-2'-deoxyuridine HETNAM UF2 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETNAM 2 UF2 yl)pyrimidine-2,4(1H,3H)-dione FORMUL UF2 C9 H12 F1 N2 O8 P1 RESIDUE UFG 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4' H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4' C5D H4D CONECT O4' 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' F4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT F4' 1 C4' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO6' 1 O6' END HET UFG 59 HETNAM UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTO HETNAM 2 UFG SE FORMUL UFG C15 H23 F1 N2 O16 P2 RESIDUE UFM 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UFM 60 HETNAM UFM URIDINE-5'-DIPHOSPHATE-MANNOSE FORMUL UFM C15 H24 N2 O17 P2 RESIDUE UFO 31 CONECT C2 3 C1 C3 C13 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 N7 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N14 3 C13 HN14 HN1A CONECT C13 4 C2 N14 H13 H13A CONECT N7 3 C5 C12 C8 CONECT C12 4 N7 H12 H12A H12B CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C11 C6 CONECT C11 4 N10 H11 H11A H11B CONECT C6 3 C1 C5 N10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET UFO 31 HETNAM UFO 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)metha HETNAM 2 UFO namine FORMUL UFO C11 H17 N3 RESIDUE UFP 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 F5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT F5 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET UFP 33 HETNAM UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL UFP C9 H12 F1 N2 O8 P1 RESIDUE UFR 35 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 O5 H7 CONECT O5 1 C7 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 END HET UFR 35 HETNAM UFR 2'-DEOXY-5-FORMYLURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL UFR C10 H13 N2 O9 P1 RESIDUE UFT 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT F2' 1 C2' CONECT C2' 4 F2' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3 1 N3 END HET UFT 33 HETNAM UFT 2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate) FORMUL UFT C9 H12 F1 N2 O8 P1 RESIDUE UGA 59 CONECT C1' 4 C2' O5' O3B H1'1 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' C6' H5'1 CONECT O5' 2 C1' C5' CONECT C6' 3 C5' O'P O'Q CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'6 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5A1 H5'2 CONECT C4D 4 C5D O4D C3D H4A1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3A1 CONECT O3D 2 C3D HOA3 CONECT C2D 4 C3D O2D C1D H2A1 CONECT O2D 2 C2D HOC2 CONECT C1D 4 O4D C2D N1 H1A1 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H51 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT HO'3 1 O3' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT HO'6 1 O'Q xxCONECT HOB2 1 O2B xxCONECT HOA2 1 O2A CONECT H5A1 1 C5D CONECT H5'2 1 C5D CONECT H4A1 1 C4D CONECT H3A1 1 C3D CONECT HOA3 1 O3D CONECT H2A1 1 C2D CONECT HOC2 1 O2D CONECT H1A1 1 C1D CONECT H61 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 END HET UGA 59 HETSYN UGA UDP-GLUCURONIC ACID HETNAM UGA URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID FORMUL UGA C15 H22 N2 O18 P2 RESIDUE UGB 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1B O2B O3A O3B CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'Q CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C6' 3 O'P O'Q C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'Q 1 O'Q CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN3 1 N3 END HET UGB 59 HETNAM UGB (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimid HETNAM 2 UGB in-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phos HETNAM 3 UGB phoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxan HETNAM 4 UGB e-2-carboxylic acid FORMUL UGB C15 H22 N2 O18 P2 RESIDUE UGJ 30 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 C06 CONECT C03 3 C02 S04 C21 CONECT S04 2 C03 C05 CONECT C05 3 S04 C06 N20 CONECT C06 3 C02 C05 C07 CONECT C07 3 C06 C08 C15 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 CL CONECT CL 1 C13 CONECT C15 3 C07 C16 C18 CONECT C16 2 C15 N17 CONECT N17 1 C16 CONECT C18 3 C15 N19 N20 CONECT N19 3 C18 H191 H192 CONECT N20 2 C05 C18 CONECT C21 2 C03 N22 CONECT N22 1 C21 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H191 1 N19 CONECT H192 1 N19 END HET UGJ 30 HETNAM UGJ 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5 HETNAM 2 UGJ -dicarbonitrile FORMUL UGJ C15 H8 Cl1 N5 S1 RESIDUE UGX 47 CONECT O13 1 C12 CONECT C12 3 O13 N14 C11 CONECT N14 3 C12 C21 H14 CONECT C21 4 N14 C15 H211 H212 CONECT C15 4 C21 C24 C23 C22 CONECT C24 4 C15 H241 H242 H243 CONECT C23 4 C15 H231 H232 H233 CONECT C22 4 C15 H221 H222 H223 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 N5 C7 H6 CONECT N5 3 C6 C1 C4 CONECT C1 3 N5 C3 H1 CONECT C7 4 C6 N8 H71C H72C CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 C4 CONECT O10 1 C9 CONECT C4 3 N5 C9 C2 CONECT C2 3 C4 C3 H2 CONECT C3 3 C1 C2 C16 CONECT C16 3 C3 C18 C17 CONECT C18 3 C16 S20 H18 CONECT S20 2 C18 C19 CONECT C19 3 S20 C17 H19 CONECT C17 3 C16 C19 H17 CONECT H14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H8 1 N8 CONECT H2 1 C2 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 END HET UGX 47 HETNAM UGX N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3 HETNAM 2 UGX ,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide FORMUL UGX C18 H23 N3 O2 S1 RESIDUE UGY 16 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N NB HA CONECT N 3 CA H H2 CONECT NB 3 CA CG H6 CONECT CG 3 NB OE NE CONECT OE 1 CG CONECT NE 3 CG H7 H8 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H6 1 NB CONECT H7 1 NE CONECT H8 1 NE END HET UGY 16 HETSYN UGY (S)-2-ureidoglycine HETNAM UGY (2S)-amino(carbamoylamino)ethanoic acid FORMUL UGY C3 H7 N3 O3 RESIDUE UHB 66 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N11 CONECT C05 3 C04 C06 C08 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N09 O10 CONECT C08 4 C05 N09 H081 H082 CONECT N09 3 C07 C08 HN09 CONECT O10 1 C07 CONECT N11 3 C04 C12 HN11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N15 H14 H14A CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 C19 C21 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 N15 C19 H20 H20A CONECT C21 3 N18 C22 O27 CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 C25 O29 H24 CONECT C25 4 C24 O26 N30 H25 CONECT O26 2 C22 C25 CONECT O27 1 C21 CONECT O28 2 C23 HO28 CONECT O29 2 C24 HO29 CONECT N30 3 C25 C32 C33 CONECT C31 3 C32 N34 C38 CONECT C32 3 N30 C31 N37 CONECT C33 3 N30 N34 H33 CONECT N34 2 C31 C33 CONECT N35 2 C36 C38 CONECT C36 3 N35 N37 H36 CONECT N37 2 C32 C36 CONECT C38 3 C31 N35 N39 CONECT N39 3 C38 HN39 HN3A CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H081 1 C08 CONECT H082 1 C08 CONECT HN09 1 N09 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT HO29 1 O29 CONECT H33 1 C33 CONECT H36 1 C36 CONECT HN39 1 N39 CONECT HN3A 1 N39 CONECT HN11 1 N11 END HET UHB 66 HETNAM UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxida HETNAM 2 UHB nyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylid HETNAM 3 UHB ene-2,3-dihydroisoindol-4-yl)ethanamide FORMUL UHB C24 H27 N9 O6 RESIDUE UHD 48 CONECT C2 3 N3 S1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C7 C4A CONECT C7 3 C4 C7A S1 CONECT C7A 3 C7 O7 C6 CONECT O7 1 C7A CONECT C6 3 C7A O6 C5 CONECT O6 2 C6 HO6 CONECT C4A 3 C4 O4 C5 CONECT O4 1 C4A CONECT C5 3 C6 C4A C8 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT S1 2 C2 C7 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET UHD 48 HETSYN UHD 3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL; UHDBT HETNAM UHD 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE FORMUL UHD C18 H25 N1 O3 S1 RESIDUE UHF 57 CONECT C 3 O CA CAY CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAE 1 CAI CONECT OAF 1 CAT CONECT OAH 2 NBA HOAH CONECT CAI 3 OAE NBA HAI CONECT CAJ 3 CAK CAV HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAL 3 NAQ CAV HAL CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAY HAO HAOA CONECT CAP 4 CAY NBA HAP HAPA CONECT NAQ 2 CAL CAW CONECT NAR 3 CAT CAW HNAR CONECT CAT 3 N OAF NAR CONECT CAV 3 CAB CAJ CAL CONECT CAW 3 CAK NAQ NAR CONECT CAY 4 C CAO CAP HAY CONECT NBA 3 OAH CAI CAP CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAY 1 CAY CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET UHF 57 HETNAM UHF N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl) HETNAM 2 UHF ureido)-3-oxohexyl)-N-hydroxyformamide FORMUL UHF C19 H30 N4 O4 RESIDUE UI1 52 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C30 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C26 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C14 C18 CONECT C20 3 C12 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C10 C25 H26 CONECT C27 3 C22 N28 N29 CONECT N28 2 C27 H28 CONECT N29 3 C27 H291 H292 CONECT C30 3 C6 C31 H30 CONECT C31 3 C3 C30 H31 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 END HET UI1 52 HETNAM UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4- HETNAM 2 UI1 (PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE FORMUL UI1 C23 H21 N7 O1 RESIDUE UI2 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 N17 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C28 CONECT C13 3 C4 C12 H13 CONECT N17 3 C5 C18 H17 CONECT C18 3 N17 N19 N23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C28 3 C12 N29 N30 CONECT N29 2 C28 H29 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET UI2 33 HETNAM UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE FORMUL UI2 C15 H13 N5 RESIDUE UI3 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 C24 CONECT C6 3 C1 C5 O19 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 H181 H182 CONECT O19 2 C6 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C24 3 C5 C25 C28 CONECT C25 3 C24 N26 H25 CONECT N26 3 C25 N27 S34 CONECT N27 2 N26 C28 CONECT C28 3 C24 N27 H28 CONECT S34 4 N26 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H371 H372 H373 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET UI3 40 HETNAM UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHA HETNAM 2 UI3 LENE-2-CARBOXIMIDAMIDE FORMUL UI3 C16 H16 N4 O3 S1 RESIDUE UIB 65 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N2 C4 CONECT N2 2 C3 HN2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C10 4 C7 C22 N11 H10 CONECT C22 4 C10 C16 C20 H22 CONECT C16 4 C22 C15 C17 H16 CONECT C15 4 C16 C13 C14 N11 CONECT C13 4 C15 H131 H132 H133 CONECT C14 4 C15 H141 H142 H143 CONECT N11 3 C10 C15 C12 CONECT C12 4 N11 H121 H122 H123 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C23 C20 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C26 O29 CONECT C26 3 C30 C25 O27 CONECT C25 3 C24 C26 H25 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 H281 H282 CONECT O29 2 C30 C28 CONECT C20 3 C22 N19 O21 CONECT O21 1 C20 CONECT C18 4 C17 C41 H181 H182 CONECT C41 4 C18 H411 H412 H413 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H8 1 C8 CONECT H9 1 C9 END HET UIB 65 HETNAM UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL) HETNAM 2 UIB -4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C] HETNAM 3 UIB PYRROL-1-YL}-BENZAMIDINE FORMUL UIB C26 H32 N4 O3 RESIDUE UIC 79 CONECT C11 4 C12 C16 O13 H11 CONECT C12 4 C11 C15 H121 H122 CONECT O1 2 C14 C1 CONECT C14 4 O1 C2 H141 H142 CONECT C15 4 C12 C2 C1 H15 CONECT C16 4 C11 C1 H161 H162 CONECT C2 4 C14 C15 H21 H22A CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 C23 N21 C31 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O21 1 C21 CONECT N21 3 C21 C22 HN21 CONECT C31 4 C22 C32 O31 H31 CONECT C32 4 C31 N31 H321 H322 CONECT C33 4 C34 N31 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT O31 2 C31 HO31 CONECT O32 1 S31 CONECT O33 1 S31 CONECT N31 3 C32 C33 S31 CONECT S31 4 O32 O33 N31 C41 CONECT C41 3 S31 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C3 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C3 4 C44 O2 H31A H32 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN21 1 N21 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET UIC 79 HETNAM UIC (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S, HETNAM 2 UIC 2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SUL HETNAM 3 UIC FONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE FORMUL UIC C29 H40 N2 O7 S1 RESIDUE UIN 47 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 END HET UIN 47 HETNAM UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCL HETNAM 2 UIN OOCTA[B]PYRAN-2-ONE FORMUL UIN C20 H24 O3 RESIDUE UIP 63 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C42 H181 H182 CONECT C42 4 C18 H421 H422 H423 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET UIP 63 HETNAM UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1- HETNAM 2 UIP ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE HETNAM 3 UIP NZAMIDINE FORMUL UIP C26 H30 N4 O3 RESIDUE UIQ 66 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H411 H412 H413 CONECT C42 4 C18 H421 H422 H423 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET UIQ 66 HETNAM UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1- HETNAM 2 UIQ ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL HETNAM 3 UIQ )-BENZAMIDINE FORMUL UIQ C27 H32 N4 O3 RESIDUE UIR 64 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 C4 N2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C10 C6 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C18 4 C17 C42 C41 H18 CONECT C17 4 C16 C18 N19 H17 CONECT C42 4 C18 C41 H421 H422 CONECT C41 4 C18 C42 H411 H412 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C30 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 3 C26 O29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C24 C31 H32 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N2 2 C3 HN2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN2 1 N2 END HET UIR 64 HETNAM UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOP HETNAM 2 UIR ROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE HETNAM 3 UIR NZAMIDINE FORMUL UIR C27 H30 N4 O3 RESIDUE UIZ 70 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C10 4 C7 C22 N11 H10 CONECT C22 4 C10 C20 C16 H22 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C17 4 N19 C16 C1 H17 CONECT C16 4 C22 C17 C15 H16 CONECT C15 4 C16 C14 N11 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 C10 C15 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C1 4 C17 C2 H11A H12 CONECT C2 3 C1 C11 C27 CONECT C11 3 C2 C18 H11 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C27 H21 CONECT C27 3 C2 C21 H27 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H27 1 C27 END HET UIZ 70 HETNAM UIZ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1 HETNAM 2 UIZ -BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-B HETNAM 3 UIZ ENZAMIDINE FORMUL UIZ C31 H32 N4 O3 RESIDUE UJ6 36 CONECT O1 1 C2 CONECT C2 3 O1 C3 N19 CONECT C3 4 C2 C4 C17 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O9 C12 CONECT O9 2 C8 C10 CONECT C10 4 O9 O11 H10 H10A CONECT O11 2 C10 C12 CONECT C12 3 C8 O11 C13 CONECT C13 3 C5 C12 C14 CONECT C14 3 C13 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT C17 3 C3 C18 C23 CONECT C18 3 C17 N19 C20 CONECT N19 3 C2 C18 HN19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO15 1 O15 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UJ6 36 HETNAM UJ6 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-be HETNAM 2 UJ6 nzodioxole-4-carboxylic acid FORMUL UJ6 C17 H13 N1 O5 RESIDUE UKA 104 CONECT C1 4 C2 O3 C4 H1 CONECT N1 3 C4 C8 C10 CONECT O1 2 C3 C4 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C5 C6 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 O1 C2 C5 H3 CONECT N3 2 C8 C9 CONECT O3 2 C1 HO3 CONECT C4 4 C1 N1 O1 H4 CONECT N4 2 C11 C12 CONECT O4 1 C5 CONECT C5 3 N2 C3 O4 CONECT N5 2 C10 C12 CONECT O5 1 C27 CONECT C6 4 N2 C7 H6 H6A CONECT N6 3 C11 C13 HN6 CONECT O6 1 C30 CONECT C7 4 C6 H7 H7A H7B CONECT N7 3 C27 C28 HN7 CONECT C8 3 N1 N3 H8 CONECT N8 3 C29 C30 HN8 CONECT C9 3 N3 C10 C11 CONECT N9 3 C30 C31 HN9 CONECT C10 3 N1 N5 C9 CONECT N10 3 C33 C34 C40 CONECT C11 3 N4 N6 C9 CONECT N11 2 C39 C40 CONECT C12 3 N4 N5 C27 CONECT C13 4 N6 C14 H13 H13A CONECT C14 4 C13 C15 C16 H14 CONECT C15 3 C14 C17 C21 CONECT C16 3 C14 C22 C26 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT C27 3 O5 N7 C12 CONECT C28 4 N7 C29 H28 H28A CONECT C29 4 N8 C28 H29 H29A CONECT C30 3 O6 N8 N9 CONECT C31 4 N9 C32 C35 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 N10 C32 H33 H33A CONECT C34 4 N10 C35 H34 H34A CONECT C35 4 C31 C34 H35 H35A CONECT C36 3 C37 C40 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 N11 C38 H39 CONECT C40 3 N10 N11 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET UKA 104 HETNAM UKA 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcar HETNAM 2 UKA bamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-y HETNAM 3 UKA lpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxami HETNAM 4 UKA de FORMUL UKA C40 H47 N11 O6 RESIDUE UKC 40 CONECT C1 3 O C2 N CONECT O 2 C1 C CONECT C 4 O H1 H2A H3A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C14 CONECT N1 3 C4 C5 C8 CONECT C5 3 N1 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 N1 N4 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 H12 CONECT N2 2 C12 C13 CONECT C13 3 C9 N2 N3 CONECT N3 3 C13 C14 C15 CONECT C14 3 C4 N3 N CONECT N 2 C1 C14 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET UKC 40 HETNAM UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBEN HETNAM 2 UKC ZO[E,H]AZULENE FORMUL UKC C17 H17 N5 O1 RESIDUE UKP 91 CONECT N 3 CA S HN1 CONECT CA 4 N CB C HA1 CONECT CX 3 CE1 NX1 NX2 CONECT O 1 C CONECT CB 4 CA CG1 HCB1 HCB2 CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 HD11 CONECT CE1 3 CX CD1 CZ CONECT CZ 3 CE1 CE2 HZ1 CONECT CE2 3 CZ CD2 HE21 CONECT CD2 3 CG1 CE2 HD21 CONECT NX1 3 CX HX11 HX12 CONECT NX2 2 CX HX21 CONECT C 3 CA O N1 CONECT C6 3 C7 C11 S CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 C15 CONECT C12 4 C7 C13 C14 H121 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C11 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C9 C19 C20 H181 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT S 4 N C6 OS1 OS2 CONECT OS1 1 S CONECT OS2 1 S CONECT N1 3 C C1 C5 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 C4 C21 CONECT C4 4 N2 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT C21 3 N2 O1 C22 CONECT O1 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT HN1 1 N CONECT HA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HD11 1 CD1 CONECT HZ1 1 CZ CONECT HE21 1 CE2 CONECT HD21 1 CD2 CONECT HX11 1 NX1 CONECT HX12 1 NX1 CONECT HX21 1 NX2 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET UKP 91 HETSYN UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA HETSYN 2 UKP LANINE]]-PIPERAZINE-N'-BETA-ALANINE HETNAM UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA HETNAM 2 UKP LANINYL]]-N'-BETA-ALANINYL-PIPERAZINE FORMUL UKP C32 H48 N6 O4 S1 RESIDUE UKW 31 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C25 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT C15 2 C12 C16 CONECT C16 2 C15 H16 CONECT C25 4 C05 C26 O27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT O27 2 C25 HO27 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 END HET UKW 31 HETNAM UKW 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]b HETNAM 2 UKW enzamide FORMUL UKW C13 H12 N2 O4 RESIDUE ULA 129 CONECT O4 1 C7 CONECT C7 3 O4 C6 C8 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C36 C10 H9 CONECT C36 4 C9 H361 H362 H363 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 O5 H11 CONECT O5 2 C11 C12 CONECT N1 2 C10 C12 CONECT C12 3 O5 N1 C13 CONECT C13 3 C12 C14 N2 CONECT C14 3 C13 O6 H14 CONECT O6 2 C14 C15 CONECT N2 2 C13 C15 CONECT C15 3 O6 N2 C16 CONECT C16 3 C15 N3 C17 CONECT N3 2 C16 C18 CONECT C17 3 C16 O7 H17 CONECT O7 2 C17 C18 CONECT C18 3 N3 O7 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O8 C23 H22 CONECT O8 2 C22 C46 CONECT C46 4 O8 H461 H462 H463 CONECT C23 4 C22 C37 C24 H23 CONECT C37 4 C23 H371 H372 H373 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C45 CONECT C45 4 O9 H451 H452 H453 CONECT C27 4 C26 C38 C28 H27 CONECT C38 4 C27 H381 H382 H383 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O10 C31 CONECT O10 1 C30 CONECT C31 4 C30 C39 C32 H31 CONECT C39 4 C31 H391 H392 H393 CONECT C32 4 C31 C33 O11 H32 CONECT C33 4 C32 C40 C34 H33 CONECT C40 4 C33 H401 H402 H403 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N4 H35 CONECT N4 3 C35 C42 C41 CONECT C42 4 N4 H421 H422 H423 CONECT C41 4 N4 O12 H411 H412 CONECT O12 2 C41 HO21 CONECT O11 2 C32 C43 CONECT C43 3 O11 O13 C44 CONECT O13 1 C43 CONECT C44 4 C43 H441 H442 H443 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H27 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO21 1 O12 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET ULA 129 HETNAM ULA ULAPUALIDE A FORMUL ULA C46 H66 N4 O13 RESIDUE ULF 37 CONECT F7' 1 C6' CONECT C6' 4 F7' C8' C2' H1 CONECT C8' 4 C6' C4' H2 H3 CONECT C2' 4 C6' C3' C1' H4 CONECT C3' 4 C2' O3' C4' H5 CONECT O3' 2 C3' H6 CONECT C1' 4 C2' O4' N1 H7 CONECT O4' 2 C1' C4' CONECT C4' 4 C8' C3' O4' C5' CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P H11 CONECT OP1 1 P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H12 CONECT C5 3 C6 C4 H13 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H14 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 C6' CONECT H2 1 C8' CONECT H3 1 C8' CONECT H4 1 C2' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C1' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H12 1 C6 CONECT H13 1 C5 CONECT H14 1 N3 CONECT OP3 2 P H10 xxCONECT H10 1 OP3 xxCONECT H11 1 OP2 END HET ULF 37 HETNAM ULF [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 ULF H)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl] HETNAM 3 ULF methyl dihydrogen phosphate FORMUL ULF C11 H14 F1 N2 O8 P1 RESIDUE ULI 122 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CAX 4 CAY HAX HAXA C40 CONECT CAY 4 CAX CAZ HAY H79 CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CAW CBL HBM HBMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT C40 4 CAX H80 H81 H82 CONECT H79 1 CAY CONECT H80 1 C40 CONECT H81 1 C40 CONECT H82 1 C40 END HET ULI 122 HETSYN ULI n-Tetracontane HETNAM ULI tetracontane FORMUL ULI C40 H82 RESIDUE ULP 89 CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C3 3 O3 C2'A C4'A CONECT N3 3 C2 C4 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5C CONECT PB 4 O1B O2B O3A O3B CONECT O'P 2 C6' HO'P CONECT O'Q 1 C6' CONECT C1' 4 C2' O3B O5' H1' CONECT N1' 2C2'A C6'A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1C 4 N1 C2C O4C H1C CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT C2'A 3 C3 N1' C2A CONECT C2A 4C2'A H2A H2AA H2AB CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 2 C3' C4A CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4'A 3 C3 C4A C5'A CONECT C4A 3 N3' C4'A H4A CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5'A 3C4'A C5A C6'A CONECT C5A 4C5'A OP4 H5A H5AA CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C6' 3 O'P O'Q C5' CONECT C6'A 3 N1' C5'A H6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'P 1 O'P CONECT H1' 1 C1' xxCONECT HO1B 1 O1B CONECT H1C 1 C1C CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A xxCONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3' 1 C3' CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4A 1 C4A CONECT H4C 1 C4C CONECT H5' 1 C5' CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H6' 1C6'A CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET ULP 89 HETNAM ULP (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S HETNAM 2 ULP ,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4 HETNAM 3 ULP -dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phospho HETNAM 4 ULP ryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3- HETNAM 5 ULP hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m HETNAM 6 ULP ethylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid HETNAM 7 ULP (non-preferred name) FORMUL ULP C25 H34 N5 O22 P3 RESIDUE UM0 49 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CBC HN2 CONECT CBC 3 N2 CBE OBD CONECT CBE 4 CBC HBE HBEA HBEB CONECT OBD 1 CBC CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CBN CONECT CBN 4 O3 CBQ CBO HBN CONECT CBQ 4 CBN HBQ HBQA HBQB CONECT CBO 3 CBN OBP N CONECT OBP 1 CBO CONECT N 3 CBO CBA HN CONECT CBA 4 N CBB C HBA CONECT CBB 4 CBA HBB HBBA HBBB CONECT C 3 CBA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HBN 1 CBN CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HN 1 N CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOXT 1 OXT END HET UM0 49 HETNAM UM0 (2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihyd HETNAM 2 UM0 roxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]prop HETNAM 3 UM0 anoic acid FORMUL UM0 C14 H24 N2 O9 RESIDUE UM1 30 CONECT NCF 3 CCG HNCF HNCA CONECT CCG 4 NCF CCR HCG HCGA CONECT CCR 3 CCG OCS NCT CONECT OCS 1 CCR CONECT NCT 3 CCR CCU HNCT CONECT CCU 4 NCT CCV CCW HCU CONECT CCV 4 CCU HCV HCVA HCVB CONECT CCW 3 CCU OCX NCY CONECT OCX 1 CCW CONECT NCY 3 CCW CCZ HNCY CONECT CCZ 4 NCY CDA CDB HCZ CONECT CDA 4 CCZ HDA HDAA HDAB CONECT CDB 3 CCZ ODC ODB CONECT ODC 1 CDB CONECT ODB 2 CDB HODB CONECT HNCF 1 NCF CONECT HNCA 1 NCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HNCT 1 NCT CONECT HCU 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCVB 1 CCV CONECT HNCY 1 NCY CONECT HCZ 1 CCZ CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HDAB 1 CDA CONECT HODB 1 ODB END HET UM1 30 HETSYN UM1 glycyl-D-alanyl-D-alanine HETNAM UM1 (2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]p HETNAM 2 UM1 ropanoic acid FORMUL UM1 C8 H15 N3 O4 RESIDUE UM2 26 CONECT CCH 4 CCI HCH HCHA HCHB CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ NCL HCK HCKA CONECT NCL 3 CCK CCM HNCL CONECT CCM 3 NCL OCN CCO CONECT OCN 1 CCM CONECT CCO 4 CCM CCP NCQ HCO CONECT CCP 4 CCO HCP HCPA HCPB CONECT NCQ 3 CCO HNCQ HNCA CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCHB 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCJA 1 CCJ CONECT HCK 1 CCK CONECT HCKA 1 CCK CONECT HNCL 1 NCL CONECT HCO 1 CCO CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HCPB 1 CCP CONECT HNCQ 1 NCQ CONECT HNCA 1 NCQ END HET UM2 26 HETSYN UM2 N-butyl-L-alaninamide HETNAM UM2 (2S)-2-amino-N-butyl-propanamide FORMUL UM2 C7 H16 N2 O1 RESIDUE UM3 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' P CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET UM3 33 HETNAM UM3 2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UM3 C9 H13 N2 O8 P1 RESIDUE UMA 85 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2 CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6 CONECT C18 4 O3' C19 C20 H18 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C19 C21 HN4 CONECT C21 4 N4 C22 C23 H21 CONECT C22 3 C21 O19 O20 CONECT O19 1 C22 CONECT O20 2 C22 HO2 CONECT C23 4 C21 H231 H232 H233 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3' 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6 1 O6' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT HO2 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET UMA 85 HETNAM UMA URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE FORMUL UMA C23 H36 N4 O20 P2 RESIDUE UMC 35 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N1 C5 H6 H6A CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H2'A 1 C2' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN3 1 N3 CONECT H6A 1 C6 xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P END HET UMC 35 HETNAM UMC 2'-deoxy-5'-uridylic acid FORMUL UMC C9 H15 N2 O8 P1 RESIDUE UMF 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' F2' C1' H2' CONECT F2' 1 C2' CONECT C1' 4 N1 O4' C2' H1' CONECT O3P 2 P H3P CONECT P 4 O3' O3P O1P O2P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' xxCONECT H3P 1 O3P xxCONECT H1P 1 O1P END HET UMF 33 HETSYN UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL) HETSYN 2 UMF PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UMF C9 H12 F1 N2 O8 P1 RESIDUE UMG 102 CONECT O1 2 C6 C9 CONECT C2 3 C3 C1 H2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C1 C10 CONECT C1 3 C2 C6 C8 CONECT C9 3 O1 O2 C7 CONECT C10 4 C8 H101 H102 H103 CONECT O3 2 C4 C11 CONECT C11 4 O3 C12 O4 H11 CONECT C12 4 C11 C13 N1 H12 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C11 C15 CONECT N1 3 C12 C17 HN1 CONECT C16 4 C15 O5 H161 H162 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT O7 2 C14 C19 CONECT O8 2 C13 HO8 CONECT C19 4 O7 C20 O9 H19 CONECT C20 4 C19 C21 N2 H20 CONECT C21 4 C20 C22 O13 H21 CONECT C22 4 C21 C23 O10 H22 CONECT C23 4 C22 O9 C24 H23 CONECT O9 2 C19 C23 CONECT N2 3 C20 C25 HN2 CONECT O10 2 C22 C27 CONECT C24 4 C23 O11 H241 H242 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT O13 2 C21 HOD CONECT C27 4 O10 C28 O14 H27 CONECT C28 4 C27 C29 N3 H28 CONECT C29 4 C28 C30 O17 H29 CONECT C30 4 C29 C31 O15 H30 CONECT C31 4 C30 O14 C32 H31 CONECT O14 2 C27 C31 CONECT N3 3 C28 C33 HN3 CONECT O15 2 C30 HOF CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 HOG CONECT O17 2 C29 HOH CONECT C33 3 N3 O18 C34 CONECT O18 1 C33 CONECT C34 4 C33 H341 H342 H343 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HOB 1 O11 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HOD 1 O13 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN3 1 N3 CONECT HOF 1 O15 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HOG 1 O16 CONECT HOH 1 O17 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET UMG 102 HETSYN UMG METHYLUMBELLIFERYL CHITOTRIOSE HETNAM UMG METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE FORMUL UMG C34 H47 N3 O18 RESIDUE UML 122 CONECT N1 3 C2 C6 C1'A CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 HE CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1'A 4 N1 C2'A O4'A H1'A CONECT C2'A 4C1'A O2' C3'A H2'A CONECT O2' 2C2'A HD CONECT C3'A 4C2'A C4'A O3'A H3'A CONECT C4'A 4C3'A O4'A C5'A H4'A CONECT O4'A 2C1'A C4'A CONECT O3'A 2C3'A HC CONECT C5'A 4C4'A O5'A H5'1 H5'2 CONECT O5'A 2C5'A PA CONECT PA 4O5'A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' O7' N2' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C18 4 C19 C20 O3' H18 CONECT C19 3 C18 O18 N4 CONECT C20 4 C18 H201 H202 H203 CONECT O1' 2 PB C1' CONECT O3' 2 C3' C18 CONECT O4' 2 C4' HB CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT O7' 1 C7' CONECT O18 1 C19 CONECT N2' 3 C2' C7' HA CONECT N4 3 C19 C21 H4 CONECT C21 4 N4 C22 C23 H21 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT C23 4 C21 H231 H232 H233 CONECT N5 3 C22 C24 H5 CONECT C24 4 N5 C28 C25 H24 CONECT C28 3 C24 O23 O22 CONECT O23 1 C28 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 O20 N30 CONECT O20 1 C27 CONECT O22 2 C28 H22 CONECT N30 3 C27 C32 H30 CONECT C32 4 N30 C31 C33 H32 CONECT C31 3 C32 O38 O37 CONECT O38 1 C31 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N39 H361 H362 CONECT N39 3 C36 H391 H392 CONECT O37 2 C31 H37 CONECT H3 1 N3 CONECT HE 1 C5 CONECT H6 1 C6 CONECT H1'A 1C1'A CONECT H2'A 1C2'A CONECT HD 1 O2' CONECT H3'A 1C3'A CONECT H4'A 1C4'A CONECT HC 1O3'A CONECT H5'1 1C5'A CONECT H5'2 1C5'A xxCONECT H2A 1 O2A xxCONECT H2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT HB 1 O4' CONECT H4 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H5 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H22 1 O22 CONECT H30 1 N30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 CONECT H37 1 O37 END HET UML 122 HETNAM UML Uridine 5'Diphospho N-acetyl muramoyl-L-Alanyl-D-Glutam HETNAM 2 UML yl-L-Lysine FORMUL UML C34 H55 N7 O24 P2 RESIDUE UMP 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET UMP 33 HETSYN UMP DUMP HETNAM UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE FORMUL UMP C9 H13 N2 O8 P1 RESIDUE UMQ 78 CONECT C2 4 O2 C1 C3 H21 CONECT C4 4 C5 O4 C3 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO21 CONECT O4 2 C4 HO41 CONECT C1 4 C2 O1 O5 H11 CONECT C3 4 C2 C4 O3 H31 CONECT O1 2 C1 C4' CONECT O3 2 C3 HO31 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO61 CONECT C1' 4 C2' O1' O5' H1'1 CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3'1 CONECT C4' 4 O1 C3' C5' H4'1 CONECT C5' 4 C4' C6' O5' H5'1 CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' CA CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O2' 2 C2' HO2' CONECT CA 4 O1' CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CF HD1 HD2 CONECT CF 4 CD CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK HL1 HL2 HL3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO21 1 O2 CONECT HO41 1 O4 CONECT H11 1 C1 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT HO61 1 O6 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO3' 1 O3' CONECT HO6' 1 O6' CONECT HO2' 1 O2' CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HL3 1 CL END HET UMQ 78 HETSYN UMQ UNDECYL-BETA-D-MALTOPYRANOSIDE HETNAM UMQ UNDECYL-MALTOSIDE FORMUL UMQ C23 H44 O11 RESIDUE UMS 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' SE2' C1' H2' CONECT SE2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT CA' 4SE2' HA' HA'2 HA'3 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HA' 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UMS 37 HETNAM UMS 2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE FORMUL UMS C10 H15 N2 O8 P1 Se1 RESIDUE UMX 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' C6' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C8' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C2' C7' C8' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT C8' 4 C4' C6' H8' H8'A CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET UMX 40 HETNAM UMX [(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 UMX H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl] HETNAM 3 UMX methyl dihydrogen phosphate FORMUL UMX C12 H17 N2 O8 P1 RESIDUE UN1 22 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT O58 1 C3 CONECT C1 4 C1' C6 H1C1 H1C2 CONECT C3 3 O58 C4 O5' CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N4 3 C4 H4N1 H4N2 CONECT O5' 2 C3 H5' CONECT H2' 1 O2' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5' 1 O5' END HET UN1 22 HETNAM UN1 2-AMINOHEXANEDIOIC ACID FORMUL UN1 C6 H11 N1 O4 RESIDUE UN2 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB OD1 OD2 HGC1 CONECT OD1 2 CG HD1 CONECT OD2 2 CG HDT CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HD1 1 OD1 CONECT HDT 1 OD2 CONECT HXT 1 OXT END HET UN2 18 HETNAM UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID FORMUL UN2 C4 H9 N1 O4 RESIDUE UN3 28 CONECT O3 2 S1 HO3 CONECT S1 4 O3 O1 O2 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N3 3 S1 C5 HN3 CONECT C5 3 N3 N2 C6 CONECT N2 3 C5 C4 N1 CONECT C4 4 N2 H41 H42 H43 CONECT N1 2 N2 C3 CONECT C6 3 C5 C3 H6 CONECT C3 3 N1 C6 C2 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C1 H10 CONECT C1 3 C2 C10 H1 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1 1 C1 END HET UN3 28 HETSYN UN3 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID HETNAM UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID FORMUL UN3 C10 H11 N3 O3 S1 RESIDUE UN4 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 C2' C60 N15 H4' CONECT C3' 4 C2' C14 H3'1 H3'2 CONECT C2' 4 C4' C3' H2'1 H2'2 CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT C14 3 C3' O14 N15 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O14 1 C14 CONECT N15 3 C4' C14 H15 CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H8 1 C8 CONECT H15 1 N15 END HET UN4 30 HETNAM UN4 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE FORMUL UN4 C10 H12 N6 O2 RESIDUE UN5 58 CONECT O8 1 C9 CONECT C9 3 O8 N4 C8 CONECT N4 3 C9 C20 HN4 CONECT C20 4 N4 H201 H202 H203 CONECT C8 4 C9 N2 C7 H8 CONECT N2 3 C8 C11 C10 CONECT C11 4 N2 C6 H111 H112 CONECT C6 3 C11 C2 C3 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 N1 C4 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O3 O2 O1 CONECT O3 2 S1 HO3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C4 3 C5 C1 H4 CONECT C3 3 C6 C7 C1 CONECT C7 4 C8 C3 H71 H72 CONECT C1 3 C4 C3 H1 CONECT C10 3 N2 O4 C12 CONECT O4 1 C10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C16 C17 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 C15 H19 CONECT C15 3 C19 C18 H15 CONECT C18 3 C15 C17 N3 CONECT C17 3 C14 C18 H17 CONECT N3 3 C18 S2 HN3 CONECT S2 4 N3 O5 O6 O7 CONECT O5 2 S2 HO5 CONECT O6 1 S2 CONECT O7 1 S2 CONECT HN4 1 N4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN3 1 N3 CONECT HO5 1 O5 END HET UN5 58 HETNAM UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIO HETNAM 2 UN5 NYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID FORMUL UN5 C20 H24 N4 O8 S2 RESIDUE UN6 47 CONECT O7 2 S1 HO7 CONECT S1 4 O7 O5 O6 N1 CONECT O5 1 S1 CONECT O6 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C7 CONECT C3 3 C1 C6 H3 CONECT C7 4 C6 N2 H71 H72 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C14 C13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 N3 C12 CONECT N3 3 C15 S2 HN3 CONECT S2 4 N3 O4 O3 O2 CONECT O4 2 S2 HO4 CONECT O3 1 S2 CONECT O2 1 S2 CONECT C12 3 C15 C16 H12 CONECT C16 3 C12 C13 H16 CONECT C13 3 C11 C16 H13 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 END HET UN6 47 HETNAM UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PH HETNAM 2 UN6 ENYL)-SULFAMIC ACID FORMUL UN6 C16 H19 N3 O7 S2 RESIDUE UN7 55 CONECT O53 2 S33 H53 CONECT S33 4 O53 O51 O52 N9 CONECT O51 1 S33 CONECT O52 1 S33 CONECT N9 3 S33 C5 HN9 CONECT C5 3 N9 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C19 CONECT C3 3 C6 C7 C1 CONECT C7 4 C3 C13 H71 H72 CONECT C1 3 C4 C3 H1 CONECT C19 4 C6 N15 H191 H192 CONECT N15 3 C19 C13 C20 CONECT C13 4 C7 N15 C16 H13 CONECT C16 3 C13 N27 O26 CONECT N27 3 C16 C28 H27 CONECT C28 4 N27 H281 H282 H283 CONECT O26 1 C16 CONECT C20 3 N15 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 C25 H221 H222 CONECT C25 4 C22 C35 H251 H252 CONECT C35 3 C25 C39 C40 CONECT C39 3 C35 C42 H39 CONECT C42 3 C39 C46 C38 CONECT C46 3 C42 O49 O48 CONECT O49 2 C46 H49 CONECT O48 1 C46 CONECT C38 3 C42 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C35 C41 H40 CONECT H53 1 O53 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H39 1 C39 CONECT H49 1 O49 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 END HET UN7 55 HETNAM UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H HETNAM 2 UN7 -ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID FORMUL UN7 C21 H23 N3 O7 S1 RESIDUE UN8 68 CONECT O2 1 S1 CONECT S1 4 O2 O1 C1 N4 CONECT O1 1 S1 CONECT C1 3 S1 C2 N7 CONECT C2 3 C1 N5 H2 CONECT N5 3 C2 C4 C3 CONECT C4 4 N5 H41 H42 H43 CONECT C3 3 N5 N7 H3 CONECT N7 2 C1 C3 CONECT N4 3 S1 C8 HN4 CONECT C8 3 N4 C9 C7 CONECT C9 3 C8 C30 H9 CONECT C30 3 C9 C5 H30 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C30 C6 C16 CONECT C16 4 C5 C14 H161 H162 CONECT C14 3 C16 N15 N13 CONECT N15 3 C14 C55 HN15 CONECT C55 3 N15 C56 C54 CONECT C56 3 C55 O57 N51 CONECT O57 1 C56 CONECT C54 3 C55 N13 N53 CONECT N13 2 C14 C54 CONECT N53 3 C54 C59 C52 CONECT C59 4 N53 C10 H591 H592 CONECT C10 4 C59 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C52 3 N53 O58 N51 CONECT O58 1 C52 CONECT N51 3 C56 C52 C17 CONECT C17 4 N51 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 F24 C20 CONECT F24 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H30 1 C30 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN15 1 N15 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UN8 68 HETNAM UN8 N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TET HETNAM 2 UN8 RAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZ HETNAM 3 UN8 OLE-4-SULFONAMIDE FORMUL UN8 C27 H28 F1 N7 O4 S1 RESIDUE UN9 28 CONECT O18 1 C16 CONECT C16 3 O18 O17 C15 CONECT O17 2 C16 HO17 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 O13 C9 CONECT O13 1 C12 CONECT C9 3 C12 N8 C10 CONECT N8 2 C9 C7 CONECT C7 3 N8 CL1 C2 CONECT CL1 1 C7 CONECT C2 3 C7 C3 C1 CONECT C10 3 C9 O19 C3 CONECT O19 2 C10 HO19 CONECT C3 3 C2 C10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT HO17 1 O17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN14 1 N14 CONECT HO19 1 O19 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET UN9 28 HETNAM UN9 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE FORMUL UN9 C12 H9 Cl1 N2 O4 RESIDUE UNA 34 CONECT C11 4 C10 H113 H112 H111 CONECT C10 4 C11 C9 H102 H101 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C8 C6 H72 H71 CONECT C6 4 C7 C5 H62 H61 CONECT C5 4 C6 C4 H52 H51 CONECT C4 4 C5 C3 H42 H41 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 C1 END HET UNA 34 HETNAM UNA UNDECANAL FORMUL UNA C11 H22 O1 RESIDUE UNB 62 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 S5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H4 CONECT S5 4 C2 N10 O11 O12 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 S5 C15 H10 CONECT O11 1 S5 CONECT O12 1 S5 CONECT C13 3 C6 C7 H13 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 C16 C17 CONECT C16 3 C15 C18 O19 CONECT C17 3 C15 C20 H17 CONECT C18 3 C16 C21 C22 CONECT O19 2 C16 H19 CONECT C20 3 C17 C21 H20 CONECT C21 3 C18 C20 C23 CONECT C22 4 C18 C24 H221 H222 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C22 N25 O26 CONECT N25 3 C24 C27 H25 CONECT O26 1 C24 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C31 C32 C34 CONECT C34 3 C33 N35 N36 CONECT N35 3 C34 H351 H352 CONECT N36 2 C34 H36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H36 1 N36 END HET UNB 62 HETNAM UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAP HETNAM 2 UNB HTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE FORMUL UNB C27 H26 N4 O4 S1 RESIDUE UNC 16 CONECT OD2 1 N4 CONECT N4 3 OD2 OD1 C4 CONECT OD1 1 N4 CONECT C4 3 N4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT HN3 1 N3 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN1 1 N1 END HET UNC 16 HETSYN UNC 5-AMINO 6-NITRO URACIL HETNAM UNC 5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL UNC C4 H4 N4 O4 RESIDUE UND 35 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET UND 35 HETSYN UND LIPID FRAGMENT HETNAM UND UNDECANE FORMUL UND C11 H24 RESIDUE UNE 22 CONECT O01 2 C02 C05 CONECT C02 3 O01 C03 C13 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 3 O01 C04 C06 CONECT C06 3 C05 C07 O11 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 BR10 CONECT C09 3 C04 C08 H09 CONECT BR10 1 C08 CONECT O11 2 C06 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C02 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO15 1 O15 END HET UNE 22 HETNAM UNE 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid FORMUL UNE C10 H7 Br1 O4 RESIDUE UNF 40 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H41C CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6 OAN CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O5 2 C1 C5 CONECT O6 1 C6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAC CONECT O1' 2 C1' HC CONECT O2' 2 C2' HD CONECT O3' 2 C3' HE CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT OAC 1 C6' CONECT OAN 2 C6 HAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H41C 1 C4 CONECT HB 1 O3 CONECT HAN 1 OAN CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC 1 O1' CONECT H3' 1 C3' CONECT HD 1 O2' CONECT HE 1 O3' CONECT H5' 1 C5' CONECT H6' 1 O6' END HET UNF 40 HETNAM UNF 4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta- HETNAM 2 UNF D-galactopyranuronic acid FORMUL UNF C12 H16 O12 RESIDUE UNG 40 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4C1 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6 OAN CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O5 2 C1 C5 CONECT O6 1 C6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAC CONECT O1' 2 C1' HC CONECT O2' 2 C2' HD CONECT O3' 2 C3' HE CONECT O5' 2 C1' C5' CONECT O6' 1 C6' CONECT OAC 2 C6' HAC CONECT OAN 2 C6 HAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4C1 1 C4 CONECT HB 1 O3 CONECT HAN 1 OAN CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC 1 O1' CONECT H3' 1 C3' CONECT HD 1 O2' CONECT HE 1 O3' CONECT H5' 1 C5' CONECT HAC 1 OAC END HET UNG 40 HETNAM UNG 4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-ALPHA HETNAM 2 UNG -D-GALACTOPYRANURONIC ACID FORMUL UNG C12 H16 O12 RESIDUE UNH 103 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41 H42A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O31 1 C32 CONECT C32 3 C27 O31 C38 CONECT O33 1 C38 CONECT N34 3 C35 C38 H34 CONECT C35 4 N34 C36 H351 H352 CONECT C36 3 C35 O37 N39 CONECT O37 1 C36 CONECT C38 3 C32 O33 N34 CONECT N39 3 C36 C40 H39 CONECT C40 4 N39 C41 C47 H40 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C47 3 C40 O48 N49 CONECT O48 1 C47 CONECT N49 3 C47 H491 H492 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H34 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H491 1 N49 CONECT H492 1 N49 END HET UNH 103 HETNAM UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMIN HETNAM 2 UNH OOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLO HETNAM 3 UNH HEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER FORMUL UNH C35 H54 N6 O8 RESIDUE UNI 64 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 N CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 CG4 HG31 HG32 CONECT CG4 4 CG2 CG3 HG41 HG42 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT N 3 CB5 S HN CONECT S 4 N O1 O2 CZ1 CONECT O1 1 S CONECT O2 1 S CONECT CZ1 3 S CZ2 CZ6 CONECT CZ2 3 CZ1 CZ3 HZ2 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 CZ7 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT CZ7 2 CZ4 NZ7 CONECT NZ7 1 CZ7 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HN 1 N CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HZ5 1 CZ5 CONECT HZ6 1 CZ6 END HET UNI 64 HETNAM UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDRO HETNAM 2 UNI XY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSUL HETNAM 3 UNI FONAMIDE FORMUL UNI C28 H28 N2 O5 S1 RESIDUE UNJ 18 CONECT C1 3 O2 C3 C5 CONECT O2 2 C1 C6 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C6 C7 CONECT C5 3 C1 O8 O11 CONECT C6 3 O2 C4 C9 CONECT C7 3 C4 C10 H7 CONECT O8 2 C5 HO8 CONECT C9 3 C6 C12 H9 CONECT C10 3 C7 C12 BR13 CONECT O11 1 C5 CONECT C12 3 C9 C10 H12 CONECT BR13 1 C10 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H12 1 C12 END HET UNJ 18 HETNAM UNJ 5-bromo-1-benzofuran-2-carboxylic acid FORMUL UNJ C9 H5 Br1 O3 RESIDUE UNK 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET UNK 16 HETNAM UNK UNKNOWN FORMUL UNK C4 H9 N1 O2 RESIDUE UNL 0 END HET UNL 0 HETNAM UNL Unknown ligand FORMUL UNL RESIDUE UNM 38 CONECT C01 3 C03 C05 BR13 CONECT C02 3 C03 C04 C08 CONECT C03 3 C01 C02 H03 CONECT C04 3 C02 C06 O07 CONECT C05 3 C01 C06 H05 CONECT C06 3 C04 C05 N21 CONECT O07 2 C04 C09 CONECT C08 3 C02 C09 H08 CONECT C09 3 O07 C08 C10 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT BR13 1 C01 CONECT C14 4 C15 C19 N21 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 N20 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT N20 3 C17 HN20 HN2A CONECT N21 3 C06 C14 HN21 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN21 1 N21 END HET UNM 38 HETNAM UNM 7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2 HETNAM 2 UNM -carboxylic acid FORMUL UNM C15 H17 Br1 N2 O3 RESIDUE UNN 47 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 F28 CONECT C3 3 C2 C4 F29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C10 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 N11 CONECT C10 3 C1 C5 C9 CONECT N11 3 C9 C12 HN CONECT C12 4 N11 C14 C31 H12 CONECT C13 3 C14 C15 C19 CONECT C14 4 C12 C13 C20 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT F28 1 C2 CONECT F29 1 C3 CONECT C31 4 C12 H311 H312 H313 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN 1 N11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET UNN 47 HETNAM UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-E HETNAM 2 UNN THYL)-AMINE FORMUL UNN C23 H19 F2 N3 RESIDUE UNP 45 CONECT O2G 1 PG CONECT PG 4 O2G O3G O1G N2B CONECT O3G 2 PG HO3G CONECT O1G 2 PG HO1G CONECT N2B 3 PG PB HN2B CONECT PB 4 N2B O1B O3B O3A CONECT O1B 2 PB HO1B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 xxCONECT HO3G 1 O3G xxCONECT HO1G 1 O1G CONECT HN2B 1 N2B xxCONECT HO1B 1 O1B xxCONECT HO1A 1 O1A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 END HET UNP 45 HETNAM UNP 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphory HETNAM 2 UNP l]oxy}phosphoryl]uridine FORMUL UNP C9 H16 N3 O14 P3 RESIDUE UNQ 46 CONECT C01 3 C03 C05 C13 CONECT C02 3 C03 C04 C08 CONECT C03 3 C01 C02 H03 CONECT C04 3 C02 C06 O07 CONECT C05 3 C01 C06 H05 CONECT C06 3 C04 C05 H06 CONECT O07 2 C04 C09 CONECT C08 3 C02 C09 H08 CONECT C09 3 O07 C08 C10 CONECT C10 3 C09 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT C13 3 C01 N15 C17 CONECT C14 3 N15 C16 N19 CONECT N15 2 C13 C14 CONECT C16 3 C14 N18 H16 CONECT C17 3 C13 N18 H17 CONECT N18 2 C16 C17 CONECT N19 3 C14 C20 HN19 CONECT C20 4 N19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 N26 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT N26 3 C23 HN26 HN2A CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HO11 1 O11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT HN2A 1 N26 END HET UNQ 46 HETNAM UNQ 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-be HETNAM 2 UNQ nzofuran-2-carboxylic acid FORMUL UNQ C19 H20 N4 O3 RESIDUE UNR 32 CONECT C1 4 P1 O2 C3 P4 CONECT P1 4 C1 O8 O9 O10 CONECT O2 2 C1 HO2 CONECT C3 4 C1 C27 H3 H3A CONECT P4 4 C1 O5 O6 O7 CONECT O5 1 P4 CONECT O6 2 P4 HO6 CONECT O7 2 P4 HO7 CONECT O8 2 P1 HO8 CONECT O9 2 P1 HO9 CONECT O10 1 P1 CONECT C17 3 C25 C27 H17 CONECT C18 3 C25 N26 H18 CONECT C22 4 N26 H22 H22A H22B CONECT C23 3 N26 C27 H23 CONECT C25 3 C17 C18 H25 CONECT N26 3 C18 C22 C23 CONECT C27 3 C3 C17 C23 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 xxCONECT HO6 1 O6 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 xxCONECT HO9 1 O9 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET UNR 32 HETNAM UNR 3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium FORMUL UNR C8 H14 N1 O7 P2 1+ RESIDUE UNT 55 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 4 C2 N5 C10 H4 CONECT N5 3 C4 N6 N9 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 N5 C8 CONECT C10 4 C4 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 N21 C24 CONECT N21 2 C20 C22 CONECT C22 3 N21 O23 C26 CONECT O23 2 C22 C24 CONECT C24 3 C20 O23 C25 CONECT C25 4 C24 H25 H25A H25B CONECT C26 3 C22 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET UNT 55 HETNAM UNT (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl] HETNAM 2 UNT phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid FORMUL UNT C24 H24 N4 O3 RESIDUE UNU 16 CONECT O08 1 C07 CONECT C07 3 O08 N09 C06 CONECT N09 3 C07 H091 H092 CONECT C06 3 C07 C01 C05 CONECT C01 3 C06 C02 H01 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C01 C03 H02 CONECT H091 1 N09 CONECT H092 1 N09 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H02 1 C02 END HET UNU 16 HETNAM UNU BENZAMIDE FORMUL UNU C7 H7 N1 O1 RESIDUE UNV 28 CONECT N1 2 C5 C6 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C6 C7 CONECT C4 3 C2 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C3 C10 CONECT C7 4 C3 C14 H7 H7A CONECT C10 4 C6 C14 H10 H10A CONECT P11 4 C14 O18 O19 O20 CONECT C14 4 C7 C10 P11 P17 CONECT P17 4 C14 O21 O22 O23 CONECT O18 2 P11 HO18 CONECT O19 2 P11 HO19 CONECT O20 1 P11 CONECT O21 2 P17 HO21 CONECT O22 2 P17 HO22 CONECT O23 1 P17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 xxCONECT HO18 1 O18 xxCONECT HO19 1 O19 xxCONECT HO21 1 O21 xxCONECT HO22 1 O22 END HET UNV 28 HETNAM UNV 6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosph HETNAM 2 UNV onic acid) FORMUL UNV C8 H11 N1 O6 P2 RESIDUE UNX 1 END HET UNX 1 HETNAM UNX UNKNOWN ATOM OR ION FORMUL UNX X1 RESIDUE UOC 34 CONECT CCG 4 CCF HCG HCGA HCGB CONECT CCF 4 CCG CCE HCF HCFA CONECT CCE 4 CCF CCD HCE HCEA CONECT CCD 4 CCE CCC HCD HCDA CONECT CCC 4 CCD CCB HCC HCCA CONECT CCB 4 CCC CCA HCB HCBA CONECT CCA 4 CCB CBZ HCA HCAA CONECT CBZ 4 CCA CBY HBZ HBZA CONECT CBY 4 CBZ CBX HBY HBYA CONECT CBX 3 CBY OCH CBW CONECT OCH 1 CBX CONECT CBW 4 CBX HBW HBWA HBWB CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCGB 1 CCG CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBWB 1 CBW END HET UOC 34 HETNAM UOC undecan-2-one FORMUL UOC C11 H22 O1 RESIDUE UOX 15 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SE H5 H6 CONECT SE 3 CB OD H3 CONECT OD 1 SE CONECT C 3 CA O O1 CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT O1 2 C H7 CONECT H3 1 SE CONECT H7 1 O1 END HET UOX 15 HETNAM UOX 3-(oxido-lambda~4~-selanyl)-L-alanine FORMUL UOX C3 H7 N1 O3 Se1 RESIDUE UP1 59 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HB CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB C1 CONECT C1 4 O3B C23 O5 H1 CONECT C23 4 C1 C3 F2 H2 CONECT C3 4 C23 C45 O3 H33 CONECT C45 4 C3 C56 O45 H4 CONECT C56 4 C45 C67 O5 H56 CONECT C67 4 C56 O6 H61 H62 CONECT F2 1 C23 CONECT O3 2 C3 HC CONECT O45 2 C45 HD CONECT O5 2 C1 C56 CONECT O6 2 C67 H66 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B CONECT H1 1 C1 CONECT H2 1 C23 CONECT H33 1 C3 CONECT H4 1 C45 CONECT HC 1 O3 CONECT H56 1 C56 CONECT HD 1 O45 CONECT H61 1 C67 CONECT H62 1 C67 CONECT H66 1 O6 END HET UP1 59 HETNAM UP1 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UP1 C15 H23 F1 N2 O16 P2 RESIDUE UP2 104 CONECT O2R 1 C63 CONECT C63 3 O2R O1R C62 CONECT O1R 2 C63 H1R CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C18 H611 H612 CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C16 H24 CONECT C20 4 C19 C1 H201 H202 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 C87 H861 H862 CONECT C87 3 C86 O1Q O2Q CONECT O1Q 1 C87 CONECT O2Q 2 C87 H2Q CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 H23 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 C82 H811 H812 CONECT C82 3 C81 O1L O2L CONECT O1L 2 C82 H1L CONECT O2L 1 C82 CONECT C11 3 N23 C12 C10 CONECT C10 4 C11 C6 H101 H102 CONECT C6 3 C10 N22 C7 CONECT N22 3 C6 C9 H22 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 C7B H7A1 H7A2 CONECT C7B 3 C7A O17 O27 CONECT O17 2 C7B H17 CONECT O27 1 C7B CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 H28 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 4 C9 C4 H51C H52C CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 H21 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 C2B H2A1 H2A2 CONECT C2B 3 C2A O12 O22 CONECT O12 1 C2B CONECT O22 2 C2B HA CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HB CONECT H1R 1 O1R CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H24 1 N24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H2Q 1 O2Q CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 N23 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H1M 1 O1M CONECT H811 1 C81 CONECT H812 1 C81 CONECT H1L 1 O1L CONECT H101 1 C10 CONECT H102 1 C10 CONECT H22 1 N22 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H17 1 O17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H28 1 O28 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HA 1 O22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HB 1 O23 END HET UP2 104 HETNAM UP2 UROPORPHYRINOGEN III FORMUL UP2 C40 H44 N4 O16 RESIDUE UP3 98 CONECT O2R 2 C63 HO2R CONECT C63 3 O2R O1R C62 CONECT O1R 1 C63 CONECT C62 4 C63 C61 H62 H62A CONECT C61 4 C62 C18 H61 H61A CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 2 C19 C16 CONECT C20 3 C19 C1 H20 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 C87 H86 H86A CONECT C87 3 C86 O1Q O2Q CONECT O1Q 2 C87 HO1Q CONECT O2Q 1 C87 CONECT C16 3 N24 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 HN23 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 3 C52 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 HO1M CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 C82 H81 H81A CONECT C82 3 C81 O1L O2L CONECT O1L 1 C82 CONECT O2L 2 C82 HO2L CONECT C11 3 N23 C12 C10 CONECT C10 3 C11 C6 H10 CONECT C6 3 C10 N22 C7 CONECT N22 2 C6 C9 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 C7B H7A H7AA CONECT C7B 3 C7A O17 O27 CONECT O17 1 C7B CONECT O27 2 C7B HO27 CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 HO28 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 3 C9 C4 H5 CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 HN21 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 C2B H2A H2AA CONECT C2B 3 C2A O12 O22 CONECT O12 1 C2B CONECT O22 2 C2B HO22 CONECT C31 4 C3 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HO23 CONECT HO2R 1 O2R CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H20 1 C20 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT HO1Q 1 O1Q CONECT H15 1 C15 CONECT HN23 1 N23 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO1M 1 O1M CONECT H81 1 C81 CONECT H81A 1 C81 CONECT HO2L 1 O2L CONECT H10 1 C10 CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT HO27 1 O27 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO28 1 O28 CONECT H5 1 C5 CONECT HN21 1 N21 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT HO22 1 O22 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HO23 1 O23 END HET UP3 98 HETNAM UP3 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyr HETNAM 2 UP3 in-2,7,12,18-tetrayl]tetrapropanoic acid FORMUL UP3 C40 H38 N4 O16 RESIDUE UP5 83 CONECT N9A 3 C8A C4A C1F CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5F 2 C5F PA CONECT C5F 4 O5F C4F H51A H52A CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3A CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2A CONECT C1F 4 N9A O4F C2F H1F CONECT PA 4 O5F O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5J CONECT O1E 1 PE CONECT O2E 2 PE HOE2 CONECT O5J 2 PE C5J CONECT C5J 4 O5J C4J H51U H52U CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HO3' CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HO2' CONECT C1J 4 O4J C2J N1U H1J CONECT N1U 3 C1J C2U C6U CONECT C2U 3 N1U O2X N3U CONECT O2X 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51A 1 C5F CONECT H52A 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3A 1 O3F CONECT H2F 1 C2F CONECT HO2A 1 O2F CONECT H1F 1 C1F xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B xxCONECT HOG2 1 O2G xxCONECT HOD2 1 O2D xxCONECT HOE2 1 O2E CONECT H51U 1 C5J CONECT H52U 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HO3' 1 O3J CONECT H2J 1 C2J CONECT HO2' 1 O2J CONECT H1J 1 C1J CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET UP5 83 HETNAM UP5 P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE FORMUL UP5 C19 H28 N7 O24 P5 RESIDUE UP6 33 CONECT N1 3 C2 N6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 N6 H5 CONECT N6 2 N1 C5 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET UP6 33 HETSYN UP6 6-AZA-UMP HETNAM UP6 6-AZA URIDINE 5'-MONOPHOSPHATE FORMUL UP6 C8 H12 N3 O9 P1 RESIDUE UPA 63 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT O4U 1 C4U CONECT C4U 3 N3U O4U C5U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT C5D 4 O5D C4D H5U1 H5U2 CONECT O5D 2 C5D HOU5 CONECT C4D 4 C5D O4D C3D H4U' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3U' CONECT O3D 2 C3D HOU3 CONECT C2D 4 C3D O2D C1D H2U' CONECT O2D 2 C2D P CONECT C1D 4 N1U O4D C2D H1U' CONECT P 4 O2D O1P O2P O5B CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4A' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3A' CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2A' CONECT O2B 2 C2B HOA2 CONECT C1B 4 O4B C2B N9A H1A' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C6A 3 N6A C5A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 N7A C6A C4A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H5U1 1 C5D CONECT H5U2 1 C5D CONECT HOU5 1 O5D CONECT H4U' 1 C4D CONECT H3U' 1 C3D CONECT HOU3 1 O3D CONECT H2U' 1 C2D CONECT H1U' 1 C1D xxCONECT HOP2 1 O2P CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4A' 1 C4B CONECT H3A' 1 C3B CONECT HOA3 1 O3B CONECT H2A' 1 C2B CONECT HOA2 1 O2B CONECT H1A' 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET UPA 63 HETNAM UPA URIDYLYL-2'-5'-PHOSPHO-ADENOSINE FORMUL UPA C19 H24 N7 O12 P1 RESIDUE UPC 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B xxCONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN3 1 N3 END HET UPC 45 HETNAM UPC 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 UPC osphoryl]methyl}phosphoryl]uridine FORMUL UPC C10 H17 N2 O13 P3 RESIDUE UPE 53 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H30 1 C30 CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET UPE 53 HETNAM UPE 2'-deoxy-5-[(2-phenylethyl)carbamoyl]uridine 5'-(dihydr HETNAM 2 UPE ogen phosphate) FORMUL UPE C18 H22 N3 O9 P1 RESIDUE UPF 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' F2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT F2' 1 C2' CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UPF 59 HETSYN UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANO HETSYN 2 UPF SYL-MONOPHOSPHATE ESTER HETNAM UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UPF C15 H23 F1 N2 O16 P2 RESIDUE UPG 60 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1C 4 N1 C2C O4C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT O3C 2 C3C HO3C CONECT C5C 4 C4C O5C H5C1 H5C2 CONECT O5C 2 C5C PA CONECT PA 4 O5C O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT HO3C 1 O3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UPG 60 HETSYN UPG URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE E HETSYN 2 UPG STER HETNAM UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE FORMUL UPG C15 H24 N2 O17 P2 RESIDUE UPL 104 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C26 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET UPL 104 HETSYN UPL UNKNOWN PHOSPHOLIPID FRAGMENT HETNAM UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID FORMUL UPL C34 H70 RESIDUE UPM 76 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C18 4 C19 C20 O3D H18 CONECT C19 3 C18 O18 O1 CONECT O18 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT C1D 4 O1D C2D O5D H1D CONECT O1D 2 PB C1D CONECT C2D 4 C1D N2D C3D H2D CONECT N2D 3 C2D C7D HND2 CONECT C7D 3 N2D O7D C8D CONECT O7D 1 C7D CONECT C8D 4 C7D OXT H8D1 H8D2 CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C18 C3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HOD4 CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HOD6 CONECT O1 2 C19 HO1 CONECT OXT 2 C8D HXT CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HND2 1 N2D CONECT H8D1 1 C8D CONECT H8D2 1 C8D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HOD4 1 O4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD6 1 O6D CONECT HO1 1 O1 CONECT HXT 1 OXT END HET UPM 76 HETNAM UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC A HETNAM 2 UPM CID FORMUL UPM C20 H31 N3 O20 P2 RESIDUE UPN 73 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C2E CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1 O1B O2B O3A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1U C2D O4D H1D CONECT C1E 3 O1E C2E O2E CONECT O1E 2 C1E HO1E CONECT N1U 3 C1D C2U C6U CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 3 O3 C1E C3E CONECT O2E 1 C1E CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 3 C2E H3E H3EA CONECT N3U 3 C2U C4U HN3U CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 xxCONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT HO1E 1 O1E xxCONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT HN3U 1 N3U END HET UPN 73 HETNAM UPN 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2 HETNAM 2 UPN R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl) HETNAM 3 UPN -3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)pho HETNAM 4 UPN sphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydro HETNAM 5 UPN xymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid FORMUL UPN C20 H29 N3 O19 P2 RESIDUE UPP 49 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4' H1' CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3' H3B CONECT C4B 4 C3B O4' C5B H4B CONECT O4' 2 C1B C4B CONECT O3' 2 C3B HO3' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 3 O3B C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3' 1 O3' CONECT H5'1 1 C5B CONECT H5'2 1 C5B xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET UPP 49 HETNAM UPP PHENYL-URIDINE-5'-DIPHOSPHATE FORMUL UPP C15 H18 N2 O12 P2 RESIDUE UPR 47 CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT N3A 3 PA PB H2 CONECT PB 4 N3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 xxCONECT H1A 1 O1A xxCONECT H2A 1 O2A xxCONECT H3A 1 O3A CONECT H2 1 N3A xxCONECT H2B 1 O2B xxCONECT H1G 1 O1G xxCONECT H3G 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UPR 47 HETNAM UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSP HETNAM 2 UPR HATE FORMUL UPR C9 H18 N3 O14 P3 RESIDUE UPS 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P OP2 O5' CONECT S1P 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3 1 N3 END HET UPS 33 HETNAM UPS 2'-deoxy-5'-O-thiophosphonouridine FORMUL UPS C9 H13 N2 O7 P1 S1 RESIDUE UPU 60 CONECT O2A 1 C2A CONECT C2A 3 O2A N3A N1A CONECT N3A 3 C2A C4A HN3A CONECT C4A 3 N3A O4A C5A CONECT O4A 1 C4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C5A N1A H6A CONECT N1A 3 C2A C6A C1'A CONECT C1'A 4 N1A O4'A C2'A H1'A CONECT O4'A 2C1'A C4'A CONECT C2'A 4C1'A O2'A C3'A H2AC CONECT O2'A 2C2'A H2AO CONECT C3'A 4C2'A O3'A C4'A H3AC CONECT O3'A 2C3'A H3AO CONECT C4'A 4O4'A C3'A C5'A H4'A CONECT C5'A 4C4'A O5'A H'A1 H'A2 CONECT O5'A 2C5'A P CONECT P 4O5'A O1 O2 O3'B CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3'B 2 P C3'B CONECT C3'B 4O3'B C4'B C2'B H3BC CONECT C4'B 4C3'B C5'B O4'B H4'B CONECT C5'B 4C4'B O5'B H'B1 H'B2 CONECT O5'B 2C5'B H5'B CONECT O4'B 2C4'B C1'B CONECT C2'B 4C3'B O2'B C1'B H2BC CONECT O2'B 2C2'B H2BO CONECT C1'B 4O4'B C2'B N1B H1'B CONECT N1B 3C1'B C2B C6B CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT C6B 3 N1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B N3B O4B CONECT N3B 3 C2B C4B HN3B CONECT O4B 1 C4B CONECT HN3A 1 N3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H1'A 1C1'A CONECT H2AC 1C2'A CONECT H2AO 1O2'A CONECT H3AC 1C3'A CONECT H3AO 1O3'A CONECT H4'A 1C4'A CONECT H'A1 1C5'A CONECT H'A2 1C5'A xxCONECT HO1 1 O1 CONECT H3BC 1C3'B CONECT H4'B 1C4'B CONECT H'B1 1C5'B CONECT H'B2 1C5'B CONECT H5'B 1O5'B CONECT H2BC 1C2'B CONECT H2BO 1O2'B CONECT H1'B 1C1'B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT HN3B 1 N3B END HET UPU 60 HETNAM UPU [(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)- HETNAM 2 UPU YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4R, HETNAM 3 UPU 5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-4-HYDRO HETNAM 4 UPU XY-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-YL HYDROGEN (S)-P HETNAM 5 UPU HOSPHATE FORMUL UPU C18 H23 N4 O14 P1 RESIDUE UPV 52 CONECT P 4 O5' OP3 OP2 OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA 4 O2' OB1 HA HAA CONECT CB 3 CG OB1 OB2 CONECT CG 4 CB CD1 CD2 CD3 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 CA C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OB1 2 CA CB CONECT OB2 1 CB CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD3 4 CG HD3 HD3A HD3B CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT H2' 1 C2' CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT H3' 1 C3' CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 CONECT H4' 1 C4' CONECT H5'A 1 C5' CONECT HA 1 CA CONECT HAA 1 CA CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT OP1 1 P END HET UPV 52 HETNAM UPV 2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(di HETNAM 2 UPV hydrogen phosphate) FORMUL UPV C15 H23 N2 O11 P1 RESIDUE UPX 47 CONECT OBB 1 NAB CONECT NAB 3 OBB OBC CAJ CONECT OBC 1 NAB CONECT CAJ 3 NAB CAI CAK CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAM HAH CONECT CAM 3 CAH CAL HAM CONECT CAL 3 CAM CAO CAK CONECT CAO 3 CAL CAN HAO CONECT CAK 3 CAJ CAL NAA CONECT NAA 3 CAK CAN HAA CONECT CAN 3 CAO NAA CAP CONECT CAP 3 CAN OBD NAC CONECT OBD 1 CAP CONECT NAC 3 CAP CAQ HAC CONECT CAQ 3 NAC CAV CAR CONECT CAV 3 CAQ CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAU CAS CAW CONECT CAW 3 CAT CAX NAD CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT NAD 2 CAW NAE CONECT NAE 3 NAD CAY HAE CONECT CAY 3 NAE NAF NAG CONECT NAF 3 CAY CAZ HAF CONECT CAZ 3 NAF CBA HAZ CONECT CBA 3 CAZ NAG HBA CONECT NAG 2 CAY CBA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAA 1 NAA CONECT HAC 1 NAC CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAE 1 NAE CONECT HAF 1 NAF CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET UPX 47 HETNAM UPX N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}- HETNAM 2 UPX 7-NITRO-1H-INDOLE-2-CARBOXAMIDE FORMUL UPX C20 H17 N7 O3 RESIDUE UQ 153 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 H551 H552 H553 CONECT C56 4 C54 H561 H562 H563 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT O1 1 C1 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 END HET UQ 153 HETNAM UQ Coenzyme Q10, (2Z,6E,10Z,14E,18E,22E,26Z)-isomer FORMUL UQ C59 H90 O4 RESIDUE UQ1 36 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET UQ1 36 HETNAM UQ1 UBIQUINONE-1 FORMUL UQ1 C14 H18 O4 RESIDUE UQ2 49 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM2 4 O2 H2M1 H2M2 H2M3 CONECT CM3 4 O3 H3M1 H3M2 H3M3 CONECT CM5 4 C5 H5M1 H5M2 H5M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT H2M1 1 CM2 CONECT H2M2 1 CM2 CONECT H2M3 1 CM2 CONECT H3M1 1 CM3 CONECT H3M2 1 CM3 CONECT H3M3 1 CM3 CONECT H5M1 1 CM5 CONECT H5M2 1 CM5 CONECT H5M3 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET UQ2 49 HETNAM UQ2 UBIQUINONE-2 FORMUL UQ2 C19 H26 O4 RESIDUE UQ5 88 CONECT C1 3 C2 C6 C1M CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 C7 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET UQ5 88 HETNAM UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA HETNAM 2 UQ5 -2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE FORMUL UQ5 C34 H50 O4 RESIDUE UQ6 103 CONECT C1 3 C1M C2 C6 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 C7 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET UQ6 103 HETNAM UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22 HETNAM 2 UQ6 -HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL FORMUL UQ6 C39 H60 O4 RESIDUE UQ7 114 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET UQ7 114 HETNAM UQ7 UBIQUINONE-7 FORMUL UQ7 C44 H66 O4 RESIDUE UQ8 127 CONECT C45 4 C44 H45 H45A H45B CONECT C44 3 C45 C46 C43 CONECT C46 4 C44 H46 H46A H46B CONECT C43 3 C44 C42 H43 CONECT C42 4 C43 C41 H42 H42A CONECT C41 4 C42 C39 H41 H41A CONECT C39 3 C41 C40 C38 CONECT C40 4 C39 H40 H40A H40B CONECT C38 3 C39 C37 H38 CONECT C37 4 C38 C36 H37 H37A CONECT C36 4 C37 C34 H36 H36A CONECT C34 3 C36 C35 C33 CONECT C35 4 C34 H35 H35A H35B CONECT C33 3 C34 C32 H33 CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C29 H31 H31A CONECT C29 3 C31 C30 C28 CONECT C30 4 C29 H30 H30A H30B CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C24 H26 H26A CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 H25 H25A H25B CONECT C23 3 C24 C22 H23 CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C19 H21 H21A CONECT C19 3 C21 C20 C18 CONECT C20 4 C19 H20 H20A H20B CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C14 H16 H16A CONECT C14 3 C16 C15 C13 CONECT C15 4 C14 H15 H15A H15B CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H10 H10A H10B CONECT C8 3 C9 C7 H8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C1M C2 CONECT C1M 4 C1 H1M H1MA H1MB CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M H3MA H3MB CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M H4MA H4MB CONECT C5 3 C6 C4 O5 CONECT O5 1 C5 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M END HET UQ8 127 HETSYN UQ8 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7, HETSYN 2 UQ8 11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22 HETSYN 3 UQ8 ,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione HETNAM UQ8 Ubiquinone-8 FORMUL UQ8 C49 H74 O4 RESIDUE UQ9 140 CONECT C51 4 C49 H51 H51A H51B CONECT C49 3 C51 C50 C48 CONECT C50 4 C49 H50 H50A H50B CONECT C48 3 C49 C47 H48 CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C44 H46 H46A CONECT C44 3 C46 C45 C43 CONECT C45 4 C44 H45 H45A H45B CONECT C43 3 C44 C42 H43 CONECT C42 4 C43 C41 H42 H42A CONECT C41 4 C42 C39 H41 H41A CONECT C39 3 C41 C40 C38 CONECT C40 4 C39 H40 H40A H40B CONECT C38 3 C39 C37 H38 CONECT C37 4 C38 C36 H37 H37A CONECT C36 4 C37 C34 H36 H36A CONECT C34 3 C36 C35 C33 CONECT C35 4 C34 H35 H35A H35B CONECT C33 3 C34 C32 H33 CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C29 H31 H31A CONECT C29 3 C31 C30 C28 CONECT C30 4 C29 H30 H30A H30B CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C24 H26 H26A CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 H25 H25A H25B CONECT C23 3 C24 C22 H23 CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C19 H21 H21A CONECT C19 3 C21 C20 C18 CONECT C20 4 C19 H20 H20A H20B CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C14 H16 H16A CONECT C14 3 C16 C15 C13 CONECT C15 4 C14 H15 H15A H15B CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H10 H10A H10B CONECT C8 3 C9 C7 H8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C1M C2 CONECT C1M 4 C1 H1M H1MA H1MB CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M H3MA H3MB CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M H4MA H4MB CONECT C5 3 C6 C4 O5 CONECT O5 1 C5 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M END HET UQ9 140 HETSYN UQ9 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30 HETSYN 2 UQ9 Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6 HETSYN 3 UQ9 ,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1 HETSYN 4 UQ9 ,4-dione HETNAM UQ9 Ubiquinone-9 FORMUL UQ9 C54 H82 O4 RESIDUE UR2 77 CONECT C1 3 C2 C6 O4P CONECT C10 3 C9 O11 O12 CONECT C13 3 N15 N8 O14 CONECT C16 4 C17 C22 N15 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 O20 O21 CONECT C2 3 C1 C3 H2 CONECT C22 3 C16 N24 O23 CONECT C25 4 N24 H251 H252 H253 CONECT C26 4 C27 N24 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C34 H29 CONECT C3 3 C2 C4 H3 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT C9 4 C10 N8 H91 H92 CONECT N15 3 C13 C16 HN5 CONECT N24 3 C22 C25 C26 CONECT N8 3 C13 C7 C9 CONECT O11 2 C10 HO1 CONECT O12 1 C10 CONECT O14 1 C13 CONECT O1P 1 P CONECT O20 1 C19 CONECT O21 2 C19 HO2 CONECT O23 1 C22 CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C1 P CONECT P 4 O1P O2P O3P O4P CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H2 1 C2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN5 1 N15 CONECT HO1 1 O11 CONECT HO2 1 O21 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET UR2 77 HETNAM UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4- HETNAM 2 UR2 [(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID FORMUL UR2 C25 H38 N3 O10 P1 RESIDUE UR3 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3U C4 CONECT C3U 4 N3 H3U1 H3U2 H3U3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3U1 1 C3U CONECT H3U2 1 C3U CONECT H3U3 1 C3U CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET UR3 37 HETNAM UR3 3-METHYLURIDINE-5'-MONOPHOSHATE FORMUL UR3 C10 H15 N2 O9 P1 RESIDUE URA 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET URA 12 HETNAM URA URACIL FORMUL URA C4 H4 N2 O2 RESIDUE URB 12 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 BR C6 CONECT BR 1 C5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C4 C2 HN3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN3 1 N3 END HET URB 12 HETSYN URB 5-bromouracil HETNAM URB 5-bromopyrimidine-2,4(1H,3H)-dione FORMUL URB C4 H3 Br1 N2 O2 RESIDUE URC 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O11 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C4 HN3 CONECT O11 1 C2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 3 C4 C8 HN9 CONECT O13 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O24 CONECT O24 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN9 1 N9 CONECT HN7 1 N7 END HET URC 16 HETSYN URC 7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE HETNAM URC URIC ACID FORMUL URC C5 H4 N4 O3 RESIDUE URD 30 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET URD 30 HETSYN URD 3-DEAZAURIDINE HETNAM URD 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMET HETNAM 2 URD HYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE FORMUL URD C10 H13 N1 O6 RESIDUE URE 8 CONECT C 3 O N1 N2 CONECT O 1 C CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET URE 8 HETNAM URE UREA FORMUL URE C1 H4 N2 O1 RESIDUE URF 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 F5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT F5 1 C5 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 END HET URF 12 HETNAM URF 5-FLUOROURACIL FORMUL URF C4 H3 F1 N2 O2 RESIDUE URI 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET URI 29 HETNAM URI URIDINE FORMUL URI C9 H12 N2 O6 RESIDUE URM 62 CONECT C1 4 C2 O6 N13 H1 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O6 H4 CONECT C5 4 C4 O8 H5 H5A CONECT O6 2 C1 C4 CONECT O7 2 C3 HO7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O12 CONECT O10 2 P9 HO10 CONECT O11 1 P9 CONECT O12 2 P9 P22 CONECT N13 3 C1 C18 C19 CONECT N15 3 C19 C20 HN15 CONECT C17 3 C18 C20 H17 CONECT C18 3 N13 C17 H18 CONECT C19 3 N13 N15 O19 CONECT O19 1 C19 CONECT C20 3 N15 C17 O20 CONECT O20 1 C20 CONECT O21 2 C2 HO21 CONECT P22 4 O12 O23 O24 C45 CONECT O23 2 P22 HO23 CONECT O24 1 P22 CONECT O36 2 C37 C41 CONECT C37 4 O36 C38 C46 H37 CONECT C38 4 C37 C39 O42 H38 CONECT C39 4 C38 C40 O43 H39 CONECT C40 4 C39 C41 O44 H40 CONECT C41 4 O36 C40 C45 H41 CONECT O42 2 C38 HO42 CONECT O43 2 C39 HO43 CONECT O44 2 C40 HO44 CONECT C45 4 P22 C41 H45 H45A CONECT C46 4 C37 O47 H46 H46A CONECT O47 2 C46 HO47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO7 1 O7 xxCONECT HO10 1 O10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO21 1 O21 xxCONECT HO23 1 O23 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT HO47 1 O47 CONECT HN15 1 N15 END HET URM 62 HETSYN URM Uridine diphospho methylene galactopyranose HETNAM URM (((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te HETNAM 2 URM trahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R HETNAM 3 URM )-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihyd HETNAM 4 URM roxytetrahydrofuran-2-yl)methyl phosphoric) anhydride FORMUL URM C16 H26 N2 O16 P2 RESIDUE URN 16 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT HN3 1 N3 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 END HET URN 16 HETSYN URN 5,6-DIAMINOURACIL HETNAM URN 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL URN C4 H6 N4 O2 RESIDUE URO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAC CONECT OAB 2 CAI HAB CONECT CAC 3 CAI CAD HAC CONECT CAD 3 CAC CAJ HAD CONECT CAJ 3 CAD CAF NAG CONECT CAF 3 CAJ NAH HAF CONECT NAH 3 CAF CAE HAH CONECT CAE 3 NAH NAG HAE CONECT NAG 2 CAJ CAE CONECT HAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 NAH CONECT HAE 1 CAE END HET URO 16 HETNAM URO (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID FORMUL URO C6 H6 N2 O2 RESIDUE URP 17 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 HN31 HN32 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O42 O41 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H42 1 O42 END HET URP 17 HETSYN URP N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE HETNAM URP N-(AMINOCARBONYL)-BETA-ALANINE FORMUL URP C4 H8 N2 O3 RESIDUE URQ 20 CONECT O41 1 C4 CONECT C4 3 O41 O42 C5 CONECT O42 2 C4 H1 CONECT C5 4 C4 C7 C6 H7 CONECT C7 4 C5 H2 H3 H8 CONECT C6 4 C5 N1 H4 H9 CONECT N1 3 C6 C2 H10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H5 H6 CONECT H1 1 O42 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 N1 END HET URQ 20 HETNAM URQ (2S)-3-(carbamoylamino)-2-methylpropanoic acid FORMUL URQ C5 H10 N2 O3 RESIDUE URS 18 CONECT N1 3 C3 C7 H1N CONECT N2 3 C7 H2N2 H1N2 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 S1 CONECT S1 1 C7 CONECT H1N 1 N1 CONECT H2N2 1 N2 CONECT H1N2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET URS 18 HETNAM URS N-PHENYLTHIOUREA FORMUL URS C7 H8 N2 S1 RESIDUE URT 33 CONECT C1 4 O1 C2 O2 H1 CONECT F1 1 C3 CONECT N1 3 C4 C5 C7 CONECT O1 2 C1 C4 CONECT P1 4 O3 O4 C10 O8 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C7 CONECT O2 2 C1 C10 CONECT C3 3 F1 C2 C4 CONECT N3 2 C5 C8 CONECT O3 2 P1 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C8 C9 CONECT C5 3 N1 N3 C6 CONECT N5 3 C9 HN5 HN5A CONECT C6 3 N2 C5 C9 CONECT C7 3 N1 N2 H7 CONECT C8 3 N3 N4 H8 CONECT O4 1 P1 CONECT C9 3 N4 N5 C6 CONECT C10 4 P1 O2 H10 H10A CONECT H1 1 C1 CONECT H2 1 C2 xxCONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT O8 2 P1 HO8 xxCONECT HO8 1 O8 END HET URT 33 HETNAM URT ({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihyd HETNAM 2 URT rofuran-2-yl]oxy}methyl)phosphonic acid FORMUL URT C10 H11 F1 N5 O5 P1 RESIDUE URX 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' C6' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C8' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C2' C7' C8' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT C8' 4 C4' C6' H8' H8'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET URX 40 HETNAM URX [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 URX H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl] HETNAM 3 URX methyl dihydrogen phosphate FORMUL URX C12 H17 N2 O8 P1 RESIDUE US1 33 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' S H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 C3' HS xxCONECT HO3P 1 O3P xxCONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET US1 33 HETNAM US1 2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL US1 C9 H13 N2 O7 P1 S1 RESIDUE US2 37 CONECT P 4 O5' O1P O2P O3P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 S5 CONECT S5 2 C5 C5A CONECT C5A 4 S5 H15A H25A H35A CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H15A 1 C5A CONECT H25A 1 C5A CONECT H35A 1 C5A CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT O3P 2 P HO3P xxCONECT HO2P 1 O2P xxCONECT HO3P 1 O3P END HET US2 37 HETSYN US2 5-SMe-deoxyuridine-5'-phosphate HETNAM US2 2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosp HETNAM 2 US2 hate) FORMUL US2 C10 H15 N2 O8 P1 S1 RESIDUE US3 36 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 SE2 N3 CONECT SE2 2 C2 HSE2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 4 C5 H5A H5AA H5AB CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HSE2 1 SE2 CONECT OP1 1 P END HET US3 36 HETSYN US3 2-Se-Thymidine-5'-phosphate HETNAM US3 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 US3 -5-methyl-2-selanylpyrimidin-4(1H)-one FORMUL US3 C10 H15 N2 O7 P1 Se1 RESIDUE US4 68 CONECT P 4 O1P O2P O5* O3P CONECT O1P 2 P H27 CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* H15* H25* CONECT C4* 4 C5* C3* O4* H4* CONECT C3* 4 C4* C2* O3* H3* CONECT C2* 4 C3* C1* H12* H22* CONECT C1* 4 C2* O4* N1 H1* CONECT O4* 2 C4* C1* CONECT N1 3 C1* C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H15M H25M H35M CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O3* 2 C3* C7* CONECT C7* 4 O3* O8* H17* H27* CONECT O8* 2 C7* C9* CONECT C9* 4 O8* CU* H19* H29* CONECT CU* 4 C9* CY* OV* HU* CONECT CY* 4 CU* OZ* CX* HY* CONECT OZ* 2 CY* HOZ* CONECT CX* 4 CY* CW* H1X* H2X* CONECT CW* 4 CX* OV* N19 HW* CONECT OV* 2 CU* CW* CONECT N19 3 CW* C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 N16 C15 CONECT N16 3 C16 H116 H216 CONECT C15 3 C14 C16 N17 CONECT N17 2 C15 C18 CONECT C18 3 N19 N17 H18 CONECT H15* 1 C5* CONECT H25* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H12* 1 C2* CONECT H22* 1 C2* CONECT H1* 1 C1* CONECT HN3 1 N3 CONECT H15M 1 C5M CONECT H25M 1 C5M CONECT H35M 1 C5M CONECT H6 1 C6 CONECT H17* 1 C7* CONECT H27* 1 C7* CONECT H19* 1 C9* CONECT H29* 1 C9* CONECT HU* 1 CU* CONECT HY* 1 CY* CONECT HOZ* 1 OZ* CONECT H1X* 1 CX* CONECT H2X* 1 CX* CONECT HW* 1 CW* CONECT H12 1 C12 CONECT H116 1 N16 CONECT H216 1 N16 CONECT H18 1 C18 CONECT O3P 2 P HO3P xxCONECT H27 1 O1P xxCONECT HO3P 1 O3P END HET US4 68 HETNAM US4 [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3 HETNAM 2 US4 -hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-meth HETNAM 3 US4 yl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofu HETNAM 4 US4 ran-2-yl]methyl dihydrogen phosphate FORMUL US4 C21 H28 N7 O11 P1 RESIDUE US5 34 CONECT P 4 OP3 O2P O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 SE4 C5 CONECT SE4 2 C4 HSE4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HSE4 1 SE4 CONECT OP1 1 P END HET US5 34 HETSYN US5 4-Se-ribouridine-5'-phosphate HETNAM US5 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimid HETNAM 2 US5 in-2(1H)-one FORMUL US5 C9 H13 N2 O8 P1 Se1 RESIDUE USC 26 CONECT CAG 4 SCT HAG HAGA HAGB CONECT OAI 1 CBX CONECT OAJ 1 CBY CONECT OAO 1 SCT CONECT OAP 1 SCT CONECT CBG 3 CCF CCG HBG CONECT CBH 3 CCF CCH HBH CONECT CBI 3 CCG CCH HBI CONECT O2 2 CBX HNBR CONECT O1 2 CBY HNBT CONECT NBU 3 CCF SCT HNBU CONECT CBX 3 OAI O2 CCG CONECT CBY 3 OAJ O1 CCH CONECT CCF 3 CBG CBH NBU CONECT CCG 3 CBG CBI CBX CONECT CCH 3 CBH CBI CBY CONECT SCT 4 CAG OAO OAP NBU CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HNBR 1 O2 CONECT HNBT 1 O1 CONECT HNBU 1 NBU END HET USC 26 HETNAM USC 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid FORMUL USC C9 H9 N1 O6 S1 RESIDUE USM 37 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 S2' C1' C3' H2' CONECT S2' 2 C2' C2A CONECT C2A 4 S2' H2A H2AA H2AB CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3 1 N3 END HET USM 37 HETNAM USM 2'-S-methyl-2'-thiouridine 5'-(dihydrogen phosphate) FORMUL USM C10 H15 N2 O8 P1 S1 RESIDUE USQ 63 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' S H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT S 4 C6' O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HXT CONECT O3S 1 S CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D xxCONECT HOA2 1 O2A xxCONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HXT 1 O2S END HET USQ 63 HETNAM USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL USQ C15 H24 N2 O19 P2 S1 RESIDUE UTH 55 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N01 C05 CONECT N01 2 C02 O01 CONECT O01 2 N01 C03 CONECT C03 3 O01 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C02 C03 C06 CONECT C06 3 C05 C07 N51 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C23 CONECT C10 3 C09 N02 C21 CONECT N02 3 C10 C11 H02 CONECT C11 3 N02 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C21 3 C10 C22 C1 CONECT C22 3 C21 N1 H22 CONECT N1 2 C22 C23 CONECT C23 3 C09 N1 N51 CONECT C1 3 C21 O02 O1 CONECT O02 2 C1 HA CONECT O1 1 C1 CONECT N51 2 C06 C23 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H02 1 N02 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT HA 1 O02 END HET UTH 55 HETNAM UTH 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol HETNAM 2 UTH -4-yl)-1,8-naphthyridine-3-carboxylic acid FORMUL UTH C24 H24 N4 O3 RESIDUE UTP 44 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 xxCONECT H2A 1 O2A xxCONECT H1B 1 O1B xxCONECT H1G 1 O1G xxCONECT H3G 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 END HET UTP 44 HETNAM UTP URIDINE 5'-TRIPHOSPHATE FORMUL UTP C9 H15 N2 O15 P3 RESIDUE UU4 29 CONECT N 3 CA H1 H2 CONECT CA 4 N C C3 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C3 4 CA C4 H5 H6 CONECT C4 4 C3 N2 H7 H8 CONECT N2 3 C4 C5 H9 CONECT C5 3 N2 C6 O2 CONECT C6 4 C5 H10 N3 C7 CONECT O2 1 C5 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N2 CONECT H10 1 C6 CONECT HXT 1 OXT CONECT N3 3 C6 H11 H12 CONECT C7 4 C6 O4 H131 H14 CONECT O4 2 C7 H15 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H131 1 C7 CONECT H14 1 C7 CONECT H15 1 O4 END HET UU4 29 HETNAM UU4 (2S)-2-amino-4-(L-serylamino)butanoic acid FORMUL UU4 C7 H15 N3 O4 RESIDUE UU5 22 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB ND H7 H8 CONECT ND 3 CG CE H9 CONECT CE 3 ND CF OE CONECT CF 3 CE H10 O2 CONECT OE 1 CE CONECT O1 2 C H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 ND CONECT H10 1 CF CONECT H13 1 O1 CONECT O2 1 CF END HET UU5 22 HETNAM UU5 (2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid FORMUL UU5 C6 H10 N2 O4 RESIDUE UUL 31 CONECT C16 3 C19 C10 H1 CONECT C19 3 C16 C12 H2 CONECT C12 3 C19 O20 C18 CONECT O20 2 C12 H3 CONECT C18 3 C12 C17 H4 CONECT C17 3 C18 C10 H5 CONECT C10 3 C16 C17 N6 CONECT N6 3 C10 C2 H6 CONECT C2 3 N6 N1 S4 CONECT N1 2 C2 C3 CONECT S4 2 C2 C5 CONECT C5 3 S4 C3 H7 CONECT C3 3 N1 C5 C7 CONECT C7 3 C3 C8 C9 CONECT C8 3 C7 C14 H8 CONECT C14 3 C8 C11 H9 CONECT C11 3 C14 CL C13 CONECT CL 1 C11 CONECT C13 3 C11 C9 H10 CONECT C9 3 C7 C13 H11 CONECT H1 1 C16 CONECT H2 1 C19 CONECT H3 1 O20 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 N6 CONECT H7 1 C5 CONECT H8 1 C8 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C9 END HET UUL 31 HETNAM UUL 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol FORMUL UUL C15 H11 Cl1 N2 O1 S1 RESIDUE UVC 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' V CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' V CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT O1V 2 V HOV1 CONECT O2V 1 V CONECT O3V 2 V HOV3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOV1 1 O1V CONECT HOV3 1 O3V END HET UVC 33 HETNAM UVC URIDINE-2',3'-VANADATE FORMUL UVC C9 H12 N2 O9 V1 RESIDUE UVW 13 CONECT C1 3 O1 C1M O2 CONECT O1 1 C1 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT O2 2 C1 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET UVW 13 HETNAM UVW ACETYLPHOSPHATE FORMUL UVW C2 H5 O5 P1 RESIDUE UVX 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' C6' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C8' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 3 C2' C7' C8' CONECT C7' 3 C6' H7' H7'A CONECT C8' 4 C4' C6' H8' H8'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET UVX 38 HETNAM UVX [(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 2 UVX yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-y HETNAM 3 UVX l]methyl dihydrogen phosphate FORMUL UVX C12 H15 N2 O8 P1 RESIDUE UW9 61 CONECT CAB 4 CBB H1 H2 H3 CONECT CBB 4 CAB CAC CBC H4 CONECT CAC 4 CBB H5 H6 H7 CONECT CBC 4 CBB NBD CAO H8 CONECT NBD 3 CBC CAD CAE CONECT CAD 4 NBD H10 H11 H12 CONECT CAE 4 NBD H13 H14 H15 CONECT CAO 4 CBC NBE H16 H17 CONECT NBE 3 CAO NAR C4 CONECT NAR 2 NBE CAW CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H18 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAF C5 CONECT NAF 3 C6 H19 H20 CONECT C5 3 C4 C6 CAW CONECT CAW 3 NAR C5 CAU CONECT CAU 3 CAW CAM CAH CONECT CAM 3 CAU CAY H21 CONECT CAH 3 CAU CAJ H22 CONECT CAJ 3 CAH CAX H23 CONECT CAX 3 CAJ CAL CAY CONECT CAL 3 CAX CAT H24 CONECT CAY 3 CAM CAX CAI CONECT CAI 3 CAY CAG H25 CONECT CAG 3 CAI CAT H26 CONECT CAT 3 CAL CAG OAS CONECT OAS 2 CAT CAN CONECT CAN 4 OAS CAA H27 H28 CONECT CAA 4 CAN H29 H30 H31 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CBB CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CBC CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAE CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 C2 CONECT H19 1 NAF CONECT H20 1 NAF CONECT H21 1 CAM CONECT H22 1 CAH CONECT H23 1 CAJ CONECT H24 1 CAL CONECT H25 1 CAI CONECT H26 1 CAG CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA END HET UW9 61 HETNAM UW9 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynap HETNAM 2 UW9 hthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL UW9 C24 H30 N6 O1 RESIDUE UWN 82 CONECT N3 3 CBD CBF H1 CONECT N4 3 CAX CBB C3 CONECT N2 3 CAY CAZ CBC CONECT N1 3 CAU CAV CBI CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT CAE 3 CAG H3 C1 CONECT CAF 3 CBD H6 C2 CONECT CAG 3 CAE CBD H9 CONECT CAH 3 CAI CBE H10 CONECT CAI 3 CAH CBG H11 CONECT CAJ 3 CBE CBF H12 CONECT CAM 4 CAN CAU H13 H14 CONECT CAN 4 CAM CAV H15 H16 CONECT CAQ 4 CAY CBI H17 H18 CONECT CAR 4 CAZ CBI H19 H20 CONECT CAU 4 N1 CAM H21 H22 CONECT CAV 4 N1 CAN H23 H24 CONECT CAX 4 N4 H25 H26 C5 CONECT CAY 4 N2 CAQ H28 H29 CONECT CAZ 4 N2 CAR H30 H31 CONECT CBB 3 N4 OAA CBE CONECT CBC 3 N2 OAB CBG CONECT CBD 3 N3 CAF CAG CONECT CBE 3 CAH CAJ CBB CONECT CBF 3 N3 CAJ CBG CONECT CBG 3 CAI CBC CBF CONECT CBI 4 N1 CAQ CAR H32 CONECT H1 1 N3 CONECT H3 1 CAE CONECT H6 1 CAF CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAR CONECT H20 1 CAR CONECT H21 1 CAU CONECT H22 1 CAU CONECT H23 1 CAV CONECT H24 1 CAV CONECT H25 1 CAX CONECT H26 1 CAX CONECT H28 1 CAY CONECT H29 1 CAY CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CBI CONECT C1 3 CAE C2 H2 CONECT C2 3 CAF C1 H4 CONECT C3 4 N4 C4 H5 H7 CONECT C4 4 C3 C6 H8 H27 CONECT C5 4 CAX C6 H33 H34 CONECT C6 4 C4 C5 N5 H35 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H27 1 C4 CONECT H33 1 C5 CONECT H34 1 C5 CONECT C8 4 C9 N5 H36 H37 CONECT C9 4 C8 C10 H38 H39 CONECT C10 4 C9 C7 H40 H41 CONECT C7 4 C10 N5 H42 H43 CONECT N5 3 C6 C8 C7 CONECT H35 1 C6 CONECT H36 1 C8 CONECT H37 1 C8 CONECT H38 1 C9 CONECT H39 1 C9 CONECT H40 1 C10 CONECT H41 1 C10 CONECT H42 1 C7 CONECT H43 1 C7 END HET UWN 82 HETNAM UWN [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-y HETNAM 2 UWN l)piperidin-1-yl]methanone} FORMUL UWN C32 H43 N5 O2 RESIDUE UWU 28 CONECT C16 3 C15 C11 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C4 CONECT C4 3 C11 C3 C4A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 O8 CONECT O2 1 C2 CONECT O8 2 C2 C8A CONECT C8A 3 O8 C8 C4A CONECT C8 3 C8A C7 H8 CONECT C4A 3 C4 C8A C5 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 CL C7 CONECT CL 1 C6 CONECT C7 3 C8 C6 O7 CONECT O7 2 C7 H7 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 O7 END HET UWU 28 HETNAM UWU 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one FORMUL UWU C15 H9 Cl1 O3 RESIDUE UX9 102 CONECT C1 3 O2 C3 N6 CONECT O2 1 C1 CONECT C3 4 C1 C4 C18 C21 CONECT C4 4 C3 C5 O17 H4 CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C7 C10 O12 H11 CONECT O12 2 C11 HO12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 H16 CONECT O17 2 C4 HO17 CONECT C18 4 C3 C19 H18 H18A CONECT C19 4 C18 N36 H19 H19A CONECT C21 4 C3 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C29 C50 C54 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 N36 H35 H35A CONECT N36 3 C19 C35 N37 CONECT N37 3 N36 C38 HN37 CONECT C38 3 N37 C39 O49 CONECT C39 4 C38 N40 C45 H39 CONECT N40 3 C39 C41 HN40 CONECT C41 3 N40 O42 O44 CONECT O42 2 C41 C43 CONECT C43 4 O42 H43 H43A H43B CONECT O44 1 C41 CONECT C45 4 C39 C46 C47 C48 CONECT C46 4 C45 H46 H46A H46B CONECT C47 4 C45 H47 H47A H47B CONECT C48 4 C45 H48 H48A H48B CONECT O49 1 C38 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 N52 H51 CONECT N52 2 C51 C53 CONECT C53 3 N52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN37 1 N37 CONECT H39 1 C39 CONECT HN40 1 N40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 END HET UX9 102 HETNAM UX9 methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S HETNAM 2 UX9 ,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolid HETNAM 3 UX9 in-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3, HETNAM 4 UX9 3-dimethyl-1-oxobutan-2-yl]carbamate FORMUL UX9 C42 H49 N5 O6 RESIDUE UXH 30 CONECT N1 2 C2 C6 CONECT CL1 1 C8 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C17 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C14 CONECT C7 3 C2 C8 N11 CONECT C8 3 CL1 C7 C9 CONECT C9 3 C8 C10 N13 CONECT C10 3 C3 C9 N18 CONECT N11 3 C7 HN11 HN1A CONECT N13 3 C9 HN13 HN1B CONECT C14 3 C6 N15 O16 CONECT N15 3 C14 HN15 HN1C CONECT O16 1 C14 CONECT C17 3 C4 N18 O19 CONECT N18 3 C10 C17 C20 CONECT O19 1 C17 CONECT C20 4 N18 H20 H20A H20B CONECT H5 1 C5 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN13 1 N13 CONECT HN1B 1 N13 CONECT HN15 1 N15 CONECT HN1C 1 N15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET UXH 30 HETNAM UXH 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[ HETNAM 2 UXH 4,3,2-de]quinoline-4-carboxamide FORMUL UXH C12 H10 Cl1 N5 O2 RESIDUE UZ9 86 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 3 CE C24 HZ CONECT C24 3 NZ O2 C23 CONECT O2 1 C24 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 H151 H152 CONECT C8 4 C14 C7 C9 H8 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C12 C9 H111 H112 CONECT C10 4 C1 C5 C9 C19 CONECT C19 4 C10 H191 H192 H193 CONECT O1 1 C3 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OXT 1 C CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HZ 1 NZ CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H 1 O END HET UZ9 86 HETNAM UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXO HETNAM 2 UZ9 HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANO HETNAM 3 UZ9 YL}AMINO)HEXANOIC ACID FORMUL UZ9 C30 H50 N2 O4 RESIDUE UZR 36 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' N3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT N3' 2 C2' N4' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT N4' 2 N3' N5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT N5' 2 N4' HN5' CONECT O5' 2 P C5' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN5' 1 N5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET UZR 36 HETNAM UZR 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monop HETNAM 2 UZR hosphate FORMUL UZR C9 H13 N5 O8 P1 1+ RESIDUE V 1 END HET V 1 HETNAM V VANADIUM ION FORMUL V V1 3+ RESIDUE V02 51 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAU 4 CAA CAV HAU1 HAU2 CONECT CAV 3 CAU CAK CAQ CONECT CAK 3 CAV CAJ HAK CONECT CAQ 3 CAV CAY HAQ CONECT CAY 3 CAQ CAP CAZ CONECT CAP 3 CAY CAJ HAP CONECT CAJ 3 CAK CAP HAJ CONECT CAZ 4 CAY CAX SAT CAW CONECT CAN 3 CAH CAX HAN CONECT CAH 3 CAN CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAO HAI CONECT CAO 3 CAI CAX HAO CONECT CAX 3 CAZ CAN CAO CONECT SAT 2 CAZ CAS CONECT CAS 4 SAT CAR HAS1 HAS2 CONECT CAR 4 CAS NAB HAR1 HAR2 CONECT NAB 3 CAR HAB1 HAB2 CONECT CAG 3 CAM CAD HAG CONECT CAM 3 CAG CAW HAM CONECT CAW 3 CAZ CAM CAL CONECT CAL 3 CAW CAF HAL CONECT CAF 3 CAL CAD OAC CONECT CAD 3 CAG CAF HAD CONECT OAC 2 CAF HAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAC 1 OAC CONECT HAG 1 CAG END HET V02 51 HETNAM V02 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-met HETNAM 2 V02 hyl]phenol FORMUL V02 C23 H25 N1 O1 S1 RESIDUE V04 39 CONECT C1 3 C2 C4 C14 CONECT F1 1 C13 CONECT I1 1 C11 CONECT N1 3 N2 C6 HN1 CONECT O1 1 C14 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 C7 CONECT O2 2 N4 C15 CONECT C3 3 C2 C6 H3 CONECT N3 3 C4 C8 HN3 CONECT O3 2 C16 HO3 CONECT C4 3 C1 N3 C5 CONECT N4 3 O2 C14 HN4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C3 C5 CONECT C7 3 N2 C5 H7 CONECT C8 3 N3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 I1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 F1 C8 C12 CONECT C14 3 C1 O1 N4 CONECT C15 4 O2 C16 H15 H15A CONECT C16 4 O3 C15 H16 H16A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN1 1 N1 END HET V04 39 HETNAM V04 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H HETNAM 2 V04 -indazole-5-carboxamide FORMUL V04 C16 H14 F1 I1 N4 O3 RESIDUE V10 46 CONECT O 2 C H CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAJ HBC1 HBC2 CONECT CAJ 4 CB CAL HAJ1 HAJ2 CONECT CAL 4 CAJ CAT HAL1 HAL2 CONECT CAT 3 CAL OAE NAO CONECT OAE 1 CAT CONECT NAO 3 CAT CAW HAO CONECT CAW 4 NAO CAK CAU HAW CONECT CAK 4 CAW SAI HAK1 HAK2 CONECT SAI 2 CAK HAI CONECT CAU 3 CAW OAF OAP CONECT OAF 1 CAU CONECT OAP 2 CAU CAX CONECT CAX 4 OAP CAS CAN HAX CONECT CAS 3 CAX OAD OAH CONECT OAD 2 CAS HAD CONECT OAH 1 CAS CONECT CAN 4 CAX SAQ HAN1 HAN2 CONECT SAQ 2 CAN CAA CONECT CAA 4 SAQ HAA1 HAA2 HAA3 CONECT H 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI 1 SAI CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 OAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET V10 46 HETNAM V10 N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]- HETNAM 2 V10 2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine FORMUL V10 C13 H22 N2 O7 S2 RESIDUE V11 51 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O1 2 C1 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 C13 N H11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C9 N H10 CONECT C9 4 C8 C10 H91C H92C CONECT N 3 C11 C10 C15 CONECT C15 4 N C16 H151 H152 CONECT C16 4 C15 O3 C17 H16 CONECT O3 2 C16 HA CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HA 1 O3 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET V11 51 HETNAM V11 [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO HETNAM 2 V11 [3.2.1]OCTAN-3-YL] BENZOATE FORMUL V11 C22 H25 N1 O3 RESIDUE V12 49 CONECT OAC 1 CAV CONECT CAV 3 OAC NAO NBD CONECT NAO 2 CAV CAT CONECT CAT 3 NAO NAA CAF CONECT NAA 3 CAT HAA1 HAA2 CONECT CAF 3 CAT CAG HAF CONECT CAG 3 CAF NBD HAG CONECT NBD 3 CAV CAG CBC CONECT CBC 4 NBD OAS CBA HBC CONECT OAS 2 CBC CB0 CONECT CBA 4 CBC OAE CAZ HBA CONECT OAE 2 CBA HAE CONECT CAZ 4 CBA OAD CB0 HAZ CONECT OAD 2 CAZ HAD CONECT CB0 4 OAS CAZ CAN HB0 CONECT CAN 4 CB0 NAQ HAN1 HAN2 CONECT NAQ 3 CAN CAU HAQ CONECT CAU 3 NAQ OAB CAL CONECT OAB 1 CAU CONECT CAL 4 CAU CA0 HAL1 HAL2 CONECT CA0 3 CAL NAR NAP CONECT NAR 2 CA0 CAY CONECT CAY 3 NAR CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ NAP CONECT NAP 3 CA0 CAX HAP CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HBC 1 CBC CONECT HBA 1 CBA CONECT HB0 1 CB0 CONECT HAE 1 OAE CONECT HAZ 1 CAZ CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ 1 NAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET V12 49 HETNAM V12 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE FORMUL V12 C18 H20 N6 O5 RESIDUE V13 27 CONECT O20 1 S15 CONECT S15 4 O20 O19 C16 C1 CONECT O19 1 S15 CONECT C16 4 S15 C17 H1 H2 CONECT C17 4 C16 O18 H3 H4 CONECT O18 2 C17 H5 CONECT C1 3 S15 C6 C2 CONECT C6 3 C1 F11 C5 CONECT F11 1 C6 CONECT C5 3 C6 F12 C4 CONECT F12 1 C5 CONECT C4 3 C5 S7 C3 CONECT S7 4 C4 O9 N10 O8 CONECT O9 1 S7 CONECT N10 3 S7 H6 H7 CONECT O8 1 S7 CONECT C3 3 C4 F13 C2 CONECT F13 1 C3 CONECT C2 3 C1 C3 F14 CONECT F14 1 C2 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 O18 CONECT H6 1 N10 CONECT H7 1 N10 END HET V13 27 HETNAM V13 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzene HETNAM 2 V13 sulfonamide FORMUL V13 C8 H7 F4 N1 O5 S2 RESIDUE V15 29 CONECT N1 3 C2 C3 H1 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 O15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C7 3 C8 C12 C16 CONECT C16 4 C15 C7 H161 H162 CONECT O15 1 C3 CONECT H1 1 N1 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4 1 C4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 END HET V15 29 HETNAM V15 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE FORMUL V15 C12 H13 N3 O1 RESIDUE V1A 30 CONECT N1 3 O1 C2 C5 CONECT O1 1 N1 CONECT C2 4 N1 C3 C8 C9 CONECT C3 3 C2 S3 N4 CONECT S3 2 C3 S1 CONECT N4 2 C3 C5 CONECT C5 4 N1 N4 C6 C7 CONECT C6 4 C5 H6 H7 H8 CONECT C7 4 C5 H9 H10 H11 CONECT C8 4 C2 H12 H13 H14 CONECT C9 4 C2 H15 H16 H17 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT S1 4 S3 O3 C10 O2 CONECT O3 1 S1 CONECT C10 4 S1 H1 H2 H3 CONECT O2 1 S1 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 END HET V1A 30 HETNAM V1A S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4 HETNAM 2 V1A -yl) methanesulfonothioate FORMUL V1A C8 H15 N2 O3 S2 RESIDUE V1N 54 CONECT C27 3 C28 C26 H27 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C25 H26 CONECT C29 3 C28 C24 H29 CONECT C22 3 C21 N23 H22 CONECT C4 3 N5 N3 H4 CONECT C9 3 N8 N10 H9 CONECT C25 3 C26 C21 C24 CONECT C21 3 C22 C25 C20 CONECT C7 3 C6 C2 N8 CONECT C24 3 C29 C25 N23 CONECT C6 3 C7 N5 N10 CONECT C2 3 C7 N3 N1 CONECT C32 4 C30 C11 O33 H32 CONECT C30 4 C32 C13 O31 H30 CONECT C11 4 C32 N10 O12 H11 CONECT C13 4 C30 O12 O14 H13 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O18 H191 H192 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT N8 2 C9 C7 CONECT N23 3 C22 C24 H23 CONECT N10 3 C9 C6 C11 CONECT N1 3 C2 H11N H12N CONECT O16 1 P15 CONECT O12 2 C11 C13 CONECT O33 2 C32 H33 CONECT O31 2 C30 H31 CONECT O14 2 C13 P15 CONECT O18 2 C19 P15 CONECT O17 2 P15 H17 CONECT P15 4 O16 O14 O18 O17 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H11 1 C11 CONECT H33 1 O33 CONECT H13 1 C13 CONECT H31 1 O31 CONECT H191 1 C19 CONECT H192 1 C19 xxCONECT H17 1 O17 END HET V1N 54 HETNAM V1N [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o HETNAM 2 V1N xolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate FORMUL V1N C19 H21 N6 O7 P1 RESIDUE V20 46 CONECT O 2 C H CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAJ HBC1 HBC2 CONECT CAJ 4 CB CAL HAJ1 HAJ2 CONECT CAL 4 CAJ CAT HAL1 HAL2 CONECT CAT 3 CAL OAE NAO CONECT OAE 1 CAT CONECT NAO 3 CAT CAW HAO CONECT CAW 4 NAO CAK CAU HAW CONECT CAK 4 CAW SAI HAK1 HAK2 CONECT SAI 2 CAK HAI CONECT CAU 3 CAW OAF OAP CONECT OAF 1 CAU CONECT OAP 2 CAU CAX CONECT CAX 4 OAP CAS CAN HAX CONECT CAS 3 CAX OAD OAH CONECT OAD 2 CAS HAD CONECT OAH 1 CAS CONECT CAN 4 CAX SAQ HAN1 HAN2 CONECT SAQ 2 CAN CAA CONECT CAA 4 SAQ HAA1 HAA2 HAA3 CONECT H 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI 1 SAI CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 OAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET V20 46 HETNAM V20 N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2 HETNAM 2 V20 -OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE FORMUL V20 C13 H22 N2 O7 S2 RESIDUE V21 26 CONECT O12 1 S9 CONECT S9 4 O12 O11 N10 C8 CONECT O11 1 S9 CONECT N10 3 S9 HN10 HN1A CONECT C8 3 S9 C13 C7 CONECT C13 3 C8 C1 H13 CONECT C1 3 C13 C2 H1 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C2 N5 CONECT C2 3 C1 C6 N3 CONECT N5 3 C6 N14 C4 CONECT S15 2 N14 C16 CONECT N14 2 N5 S15 CONECT C16 3 S15 C4 S17 CONECT C4 3 N5 C16 N3 CONECT N3 2 C2 C4 CONECT S17 2 C16 C18 CONECT C18 4 S17 H18 H18A H18B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET V21 26 HETNAM V21 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfo HETNAM 2 V21 namide FORMUL V21 C9 H8 N4 O2 S3 RESIDUE V25 35 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 4 CAA OAM HAL1 HAL2 CONECT OAM 2 CAL CAN CONECT CAN 3 OAM OAE CAS CONECT OAE 1 CAN CONECT CAS 3 CAN NAV CAR CONECT NAV 3 CAS CAB CAU CONECT CAB 4 NAV HAB1 HAB2 HAB3 CONECT CAU 3 NAV CAQ CAT CONECT CAQ 3 CAU CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CL2 CAJ CONECT CL2 1 CAP CONECT CAJ 3 CAP CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAU CAK CAR CONECT CAR 3 CAS CAT CAO CONECT CAO 3 CAR CAH CAI CONECT CAH 2 CAO NAC CONECT NAC 1 CAH CONECT CAI 3 CAO NAD HAI CONECT NAD 3 CAI HAD1 HAD2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET V25 35 HETNAM V25 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-met HETNAM 2 V25 hyl-1H-indole-2-carboxylate FORMUL V25 C15 H13 Cl2 N3 O2 RESIDUE V2H 74 CONECT O30 2 CAN HO30 CONECT CAN 4 O30 CAO CAT HAN CONECT CAO 4 CAN CAZ HAO HAOA CONECT CAZ 4 CAO OAG CAS HAZ CONECT OAG 2 CAZ HOAG CONECT CAT 3 CAN CAA CAU CONECT CAA 3 CAT HAA HAAA CONECT CAU 3 CAT CAS CAH CONECT CAS 4 CAZ CAU HAS HASA CONECT CAH 3 CAU CAI HAH CONECT CAI 3 CAH CAV HAI CONECT CAV 3 CAI CAM CBA CONECT CAM 4 CAV CAL HAM HAMA CONECT CAL 4 CAM CAR HAL HALA CONECT CAR 4 CAL CBC HAR HARA CONECT CBC 4 CAR CBA CAF CBB CONECT CBA 4 CAV CBC CAP HBA CONECT CAF 4 CBC HAF HAFA HAFB CONECT CBB 4 CBC CAQ CAY HBB CONECT CAQ 4 CBB CAP HAQ HAQA CONECT CAP 4 CBA CAQ HAP HAPA CONECT CAY 4 CBB CAE CAK HAY CONECT CAE 4 CAY HAE HAEA HAEB CONECT CAK 3 CAY CAJ HAK CONECT CAJ 3 CAK CAX HAJ CONECT CAX 4 CAJ CAD CAW HAX CONECT CAD 4 CAX HAD HADA HADB CONECT CAW 4 CAX CAB CAC HAW CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT HO30 1 O30 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAZ 1 CAZ CONECT HOAG 1 OAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBA 1 CBA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HBB 1 CBB CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAY 1 CAY CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAX 1 CAX CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAW 1 CAW CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC END HET V2H 74 HETSYN V2H 1-alpha-hydroxy-vitamin D2 HETNAM V2H (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1 HETNAM 2 V2H ,3-diol FORMUL V2H C28 H44 O2 RESIDUE V30 35 CONECT N1I 2 CAQ CAS CONECT N1J 3 CAG CAN HN1J CONECT N1K 3 CAQ CAR HN1K CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 CAP HAB HABA HABB CONECT OAC 1 CAN CONECT OAD 1 CAR CONECT OAE 2 CAF HOAE CONECT CAF 4 OAE CAG HAF HAFA CONECT CAG 4 N1J CAF HAG HAGA CONECT CAH 4 SAL CAN HAH HAHA CONECT SAL 2 CAH CAQ CONECT SAM 2 CAO CAS CONECT CAN 3 N1J OAC CAH CONECT CAO 3 CAA SAM CAP CONECT CAP 3 CAB CAO CAT CONECT CAQ 3 N1I N1K SAL CONECT CAR 3 N1K OAD CAT CONECT CAS 3 N1I SAM CAT CONECT CAT 3 CAP CAR CAS CONECT HN1J 1 N1J CONECT HN1K 1 N1K CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET V30 35 HETNAM V30 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidi HETNAM 2 V30 n-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide FORMUL V30 C12 H15 N3 O3 S2 RESIDUE V35 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N B H8 CONECT C9 4 C H91 H92 H93 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8 O1B O2B O3B CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET V35 31 HETSYN V35 D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID HETNAM V35 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID FORMUL V35 C10 H14 B1 Cl1 N1 O4 1- RESIDUE V36 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N B H8 CONECT C9 4 C H91 H92 H93 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8 O1B O2B O3B CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET V36 31 HETSYN V36 L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID HETNAM V36 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID FORMUL V36 C10 H14 B1 Cl1 N1 O4 1- RESIDUE V37 50 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O1 2 C1 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 C13 N H11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C9 N H10 CONECT C9 4 C8 C10 H91C H92C CONECT N 3 C11 C10 C15 CONECT C15 4 N C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET V37 50 HETNAM V37 [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BEN HETNAM 2 V37 ZOATE FORMUL V37 C22 H25 N1 O2 RESIDUE V38 55 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O1 2 C1 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 C13 N H11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C9 N H10 CONECT C9 4 C8 C10 H91C H92C CONECT N 4 C11 C10 C23 C15 CONECT C23 4 N H231 H232 H233 CONECT C15 4 N C16 H151 H152 CONECT C16 4 C15 O3 C17 H16 CONECT O3 2 C16 HA CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HA 1 O3 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET V38 55 HETNAM V38 [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-A HETNAM 2 V38 ZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE FORMUL V38 C23 H28 N1 O3 1+ RESIDUE V3L 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT P 4 OP3 OP1 OP2 O5' CONECT PB 4 O1B O2B O3B O15 CONECT C10 4 C12 O2' O14 H1'' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT O1B 2 PB HO1B CONECT C12 4 C10 O12 C13 H2'' CONECT O12 2 C12 HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C10 C2' CONECT OP1 1 P CONECT O2B 1 PB CONECT C13 4 C12 O13 C14 H3'' CONECT O13 2 C13 HO3" CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT OP2 2 P HOP2 CONECT O3B 2 PB HO3B CONECT C14 4 C13 O14 C15 H4'' CONECT O14 2 C10 C14 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C15 4 C14 O15 H5'' H5AA CONECT O15 2 PB C15 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1'' 1 C10 CONECT H1' 1 C1' xxCONECT HOP3 1 OP3 xxCONECT HO1B 1 O1B CONECT H2'' 1 C12 CONECT HO2' 1 O12 CONECT H2' 1 C2' CONECT H3'' 1 C13 CONECT HO3" 1 O13 CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 xxCONECT HO3B 1 O3B CONECT H4'' 1 C14 CONECT H4' 1 C4' CONECT H5'' 1 C15 CONECT H5AA 1 C15 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET V3L 59 HETNAM V3L 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'- HETNAM 2 V3L (dihydrogen phosphate) FORMUL V3L C15 H23 N5 O14 P2 RESIDUE V4O 16 CONECT V1 4 O0 O1 O3 O9 CONECT O0 1 V1 CONECT O1 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 4 O5 O6 O7 O8 CONECT O5 1 V3 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT V4 4 O8 O9 O10 O11 CONECT O8 2 V3 V4 CONECT O9 2 V1 V4 CONECT O10 1 V4 CONECT O11 1 V4 END HET V4O 16 HETNAM V4O CYCLO-TETRAMETAVANADATE FORMUL V4O O12 V4 4- RESIDUE V4Z 46 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 H31C H32C H33C CONECT O1 2 C2 C4 CONECT C4 3 O1 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 N6 CONECT N1 3 C6 C7 H1 CONECT C7 3 N1 N2 C17 CONECT N2 2 C7 C8 CONECT C8 3 N2 N3 N5 CONECT N3 3 C8 C9 H3 CONECT C9 4 N3 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 C12 N4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F1 C15 CONECT F1 1 C14 CONECT C15 3 C14 N4 H15 CONECT N4 2 C11 C15 CONECT N5 2 C8 C16 CONECT C16 3 N5 C17 H16 CONECT C17 3 C7 C16 CL1 CONECT CL1 1 C17 CONECT N6 3 C6 N7 H6 CONECT N7 2 C4 N6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H6 1 N6 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET V4Z 46 HETNAM V4Z 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]- HETNAM 2 V4Z N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-dia HETNAM 3 V4Z mine FORMUL V4Z C17 H19 Cl1 F1 N7 O1 RESIDUE V50 32 CONECT F13 1 C4 CONECT C4 3 F13 C5 C3 CONECT C5 3 C4 S7 C6 CONECT S7 4 C5 O9 N23 O8 CONECT O9 1 S7 CONECT N23 3 S7 H1 H2 CONECT O8 1 S7 CONECT C6 3 C5 F11 C1 CONECT F11 1 C6 CONECT C1 3 C6 F10 C2 CONECT F10 1 C1 CONECT C3 3 C4 F12 C2 CONECT F12 1 C3 CONECT C2 3 C1 C3 S14 CONECT S14 2 C2 C15 CONECT C15 3 S14 N20 N16 CONECT N20 2 C15 C19 CONECT C19 3 N20 C21 C18 CONECT C21 4 C19 H3 H4 H5 CONECT C18 3 C19 C17 H6 CONECT C17 3 C18 N16 C22 CONECT N16 2 C15 C17 CONECT C22 4 C17 H7 H8 H9 CONECT H1 1 N23 CONECT H2 1 N23 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C18 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 END HET V50 32 HETNAM V50 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluor HETNAM 2 V50 obenzenesulfonamide FORMUL V50 C12 H9 F4 N3 O2 S2 RESIDUE V55 19 CONECT CAI 3 CAG CAE CAD CONECT CAG 3 CAI CAK HAG CONECT CAK 3 CAG CAJ OAH CONECT CAJ 3 CAK CAF OAC CONECT CAF 3 CAJ CAE HAF CONECT OAB 1 CAD CONECT CAE 3 CAI CAF HAE CONECT CAD 3 CAI OAB HAD CONECT CAA 4 OAH HAA1 HAA2 HAA3 CONECT OAH 2 CAK CAA CONECT OAC 2 CAJ HAC CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAC 1 OAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET V55 19 HETNAM V55 4-hydroxy-3-methoxybenzaldehyde FORMUL V55 C8 H8 O3 RESIDUE V5X 87 CONECT CBI 4 CBJ HBI1 HBI2 HBI3 CONECT CBJ 3 CBI NBQ CBK CONECT NBQ 3 CBJ CBR HBQ CONECT CBR 3 NBQ CBS CBL CONECT CBS 3 CBR CBT HBS CONECT CBT 3 CBS CBN HBT CONECT CBN 3 CBT OBO CBM CONECT OBO 2 CBN CBP CONECT CBP 4 OBO HBP1 HBP2 HBP3 CONECT CBM 3 CBN CBL HBM CONECT CBL 3 CBR CBM CBK CONECT CBK 3 CBJ CBL CBH CONECT CBH 4 CBK CBF HBH1 HBH2 CONECT CBF 3 CBH OBG N CONECT OBG 1 CBF CONECT N 3 CBF CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CAV HBC1 HBC2 CONECT CAV 4 CB CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 3 CAY OBE NBA CONECT OBE 1 CAZ CONECT NBA 3 CAZ OBB HBA CONECT OBB 2 NBA HBB CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAQ HAR CONECT CAQ 4 NAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAL HAP1 HAP2 CONECT CAL 3 CAP CAM CAG CONECT CAM 3 CAL CAN CAI CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAM CAJ NAH CONECT NAH 3 CAI CAG HAH CONECT CAG 3 CAL NAH CAF CONECT CAF 3 CAG CAE CAC CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAF CAB HAC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBQ 1 NBQ CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HBM 1 CBM CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA 1 NBA CONECT HBB 1 OBB CONECT HAR 1 NAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAH 1 NAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB END HET V5X 87 HETNAM V5X (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 V5X )ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OC HETNAM 3 V5X TANEDIAMIDE FORMUL V5X C36 H41 N5 O5 RESIDUE V63 34 CONECT C3 3 C2 C14 H3 CONECT C11 3 C1 C7 H11 CONECT C1 3 C11 C14 H1 CONECT C13 4 C6 C12 H131 H132 CONECT C5 3 C14 O15 O17 CONECT C10 4 C4 C80 H101 H102 CONECT C7 3 C11 C2 H7 CONECT C8 4 C6 C80 H81C H82C CONECT C6 4 C13 C8 N H6 CONECT C2 3 C3 C7 H2 CONECT C12 4 C13 C4 H121 H122 CONECT C4 4 C10 C12 N H4 CONECT C14 3 C3 C1 C5 CONECT C80 4 C10 C8 O17 H80 CONECT O15 1 C5 CONECT N 3 C6 C4 H CONECT O17 2 C5 C80 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H 1 N CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H80 1 C80 END HET V63 34 HETNAM V63 [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE FORMUL V63 C14 H17 N1 O2 RESIDUE V65 57 CONECT C1 3 N2 C4 OXT CONECT N2 3 C1 H21N H22N CONECT C4 3 C1 N5 N9 CONECT N5 2 C4 C6 CONECT C6 3 N5 N10 N7 CONECT N10 3 C6 C14 C12 CONECT C14 4 N10 C15 C19 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C14 C18 H191 H192 CONECT C12 4 N10 C22 H121 H122 CONECT C22 3 C12 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 CL C26 CONECT CL 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N7 2 C6 C8 CONECT C8 3 N7 N29 N9 CONECT N29 3 C8 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT N9 2 C4 C8 CONECT OXT 1 C1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 END HET V65 57 HETNAM V65 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl- HETNAM 2 V65 1,3,5-triazine-2-carboxamide FORMUL V65 C21 H27 Cl1 N6 O2 RESIDUE V6F 27 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 C13 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 N09 H04 CONECT C05 3 C04 N06 O08 CONECT N06 3 C05 C07 H06 CONECT C07 4 N06 H071 H072 H073 CONECT O08 1 C05 CONECT N09 3 C04 C10 C13 CONECT C10 3 N09 C11 O12 CONECT C11 4 C10 H111 H112 H113 CONECT O12 1 C10 CONECT C13 4 C02 N09 H131 H132 CONECT H01 1 O01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H04 1 C04 CONECT H06 1 N06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET V6F 27 HETNAM V6F (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide FORMUL V6F C8 H14 N2 O3 RESIDUE V7H 65 CONECT C35 3 C34 C36 H35 CONECT C25 3 C24 C26 H25 CONECT C34 3 C35 C33 H34 CONECT C36 3 C35 C37 H36 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C33 3 C34 C32 H33 CONECT C37 3 C36 C32 H37 CONECT C23 3 C24 C22 H23 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C27 3 C26 C22 C28 CONECT C6 3 C1 C5 C7 CONECT C32 3 C33 C37 C31 CONECT C22 3 C23 C27 C21 CONECT C1 3 C2 C6 C19 CONECT C4 3 C3 C5 O13 CONECT C5 3 C6 C4 O10 CONECT C28 3 C27 N30 O29 CONECT C7 3 C6 O9 O8 CONECT C16 3 C15 O18 O17 CONECT C11 4 C12 O10 H111 H112 CONECT C12 4 C11 C14 O13 H12 CONECT C31 4 C32 N30 H311 H312 CONECT C21 4 C22 N20 H211 H212 CONECT C19 4 C1 N20 H191 H192 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C12 C15 H141 H142 CONECT N30 3 C28 C31 H30 CONECT N20 3 C21 C19 H20 CONECT O9 2 C7 H9 CONECT O18 1 C16 CONECT O29 1 C28 CONECT O8 1 C7 CONECT O17 2 C16 H17 CONECT O10 2 C5 C11 CONECT O13 2 C4 C12 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H23 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H30 1 N30 CONECT H9 1 O9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 N20 END HET V7H 65 HETNAM V7H (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)ca HETNAM 2 V7H rbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benz HETNAM 3 V7H odioxine-5-carboxylic acid FORMUL V7H C28 H28 N2 O7 RESIDUE V7O 26 CONECT V1 4 O1 O2 O3 O4 CONECT V2 3 O4 O5 O6 CONECT V3 4 O4 O7 O8 O9 CONECT V4 4 O9 O10 O11 O12 CONECT V5 3 O12 O13 O14 CONECT V6 3 O14 O15 O16 CONECT V7 4 O14 O17 O18 O19 CONECT O1 1 V1 CONECT O2 1 V1 CONECT O3 1 V1 CONECT O4 3 V1 V2 V3 CONECT O5 1 V2 CONECT O6 1 V2 CONECT O7 1 V3 CONECT O8 1 V3 CONECT O9 2 V3 V4 CONECT O10 1 V4 CONECT O11 1 V4 CONECT O12 2 V4 V5 CONECT O13 1 V5 CONECT O14 3 V5 V6 V7 CONECT O15 1 V6 CONECT O16 1 V6 CONECT O17 1 V7 CONECT O18 1 V7 CONECT O19 1 V7 END HET V7O 26 HETNAM V7O META VANADATE FORMUL V7O O19 V7 RESIDUE V8W 20 CONECT N7 3 C3 C6 H2 CONECT C3 4 N7 C1 C4 H3 CONECT C1 4 C3 N2 OXT H1C CONECT N2 3 C1 H21N H22N CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 N7 C5 H61C H62C CONECT OXT 2 C1 HOXT CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HOXT 1 OXT CONECT H1C 1 C1 CONECT H2 1 N7 END HET V8W 20 HETNAM V8W (R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol FORMUL V8W C5 H12 N2 O1 RESIDUE VA 60 CONECT O21 1 C20 CONECT C20 3 O21 C22 O19 CONECT C22 4 C20 H221 H222 H223 CONECT O19 2 C20 C1 CONECT C1 4 O19 C2 H11A H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VA 60 HETNAM VA (Z)-OCTADEC-11-ENYL ACETATE FORMUL VA C20 H38 O2 RESIDUE VA1 28 CONECT O24 1 C23 CONECT C23 3 O24 N22 H23 CONECT N22 3 C23 C17 C12 CONECT C17 3 N22 O18 H17 CONECT O18 1 C17 CONECT C12 4 N22 C14 H121 H122 CONECT C14 3 C12 C13 C15 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C10 C16 S19 CONECT S19 2 C11 C8 CONECT C8 3 C9 S19 B7 CONECT B7 3 C8 O20 O21 CONECT O20 2 B7 HO20 CONECT O21 2 B7 HO21 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT HO21 1 O21 END HET VA1 28 HETSYN VA1 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID HETNAM VA1 {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC AC HETNAM 2 VA1 ID FORMUL VA1 C11 H10 B1 N1 O4 S1 RESIDUE VA3 11 CONECT V1 3 O0 O3 O9 CONECT O0 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 3 O6 O7 O8 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT O9 1 V1 CONECT O8 1 V3 END HET VA3 11 HETNAM VA3 TRIVANADATE FORMUL VA3 O8 V3 1- RESIDUE VAA 54 CONECT N 3 CA HN2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N3S CONECT O 1 C CONECT S 4 O1S O2S N3S N5' CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 C S HNS3 CONECT N5' 3 S C5' HN'5 CONECT C5' 4 N5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HT'3 CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNS3 1 N3S CONECT HN'5 1 N5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HT'3 1 O3' END HET VAA 54 HETNAM VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL VAA C15 H24 N8 O6 S1 RESIDUE VAB 35 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 H11 CONECT C7 3 C8 C12 N6 CONECT C10 3 C9 C11 N14 CONECT C12 3 C11 C7 S13 CONECT C5 3 N6 S13 S4 CONECT C1 3 C2 H11C H12C CONECT C2 3 C1 C3 H2 CONECT C15 3 C17 N14 O16 CONECT C19 3 C18 O20 O21 CONECT C3 4 C2 S4 H31C H32C CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C19 C17 H181 H182 CONECT N6 2 C7 C5 CONECT N14 3 C10 C15 H14 CONECT O16 1 C15 CONECT O20 1 C19 CONECT O21 2 C19 H21 CONECT S13 2 C12 C5 CONECT S4 2 C5 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 N14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 O21 END HET VAB 35 HETNAM VAB 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6 HETNAM 2 VAB -yl]amino}butanoic acid FORMUL VAB C14 H14 N2 O3 S2 RESIDUE VAC 88 CONECT C1 4 O2 C3 C4 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 C9 H31 H32 CONECT C4 4 C1 C6 H41 H42 CONECT C6 4 C4 C12 C13 H6 CONECT C9 4 C3 C30 C31 H9 CONECT C12 4 C6 C16 H121 H122 CONECT C13 3 C6 O15 N19 CONECT O15 1 C13 CONECT C16 3 C12 C55 C59 CONECT N19 3 C13 C20 HN19 CONECT C20 4 N19 C21 C23 H20 CONECT C21 4 C20 O22 C26 H21 CONECT O22 2 C21 HO22 CONECT C23 3 C20 C25 C40 CONECT C25 3 C23 C26 C37 CONECT C26 4 C21 C25 H261 H262 CONECT C30 3 C9 O36 N86 CONECT C31 4 C9 C33 H311 H312 CONECT C33 3 C31 C45 C49 CONECT O36 1 C30 CONECT C37 3 C25 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C23 C39 H40 CONECT C45 3 C33 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C33 C48 H49 CONECT C55 3 C16 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C16 C58 H59 CONECT C68 4 C69 C76 H681 H682 CONECT C69 4 C68 O70 C71 H69 CONECT O70 2 C69 HO70 CONECT C71 4 C69 C73 N86 H71 CONECT C73 3 C71 C76 C77 CONECT C76 3 C68 C73 C80 CONECT C77 3 C73 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C76 C79 H80 CONECT N86 3 C30 C71 HN86 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H69 1 C69 CONECT HO70 1 O70 CONECT H71 1 C71 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT HN86 1 N86 END HET VAC 88 HETNAM VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDR HETNAM 2 VAC OXY-1,7-HEPTANDIAMIDE FORMUL VAC C39 H42 N2 O5 RESIDUE VAD 18 CONECT CA 4 CB C OE HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OE 2 CA HOE CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT CONECT HOE 1 OE END HET VAD 18 HETNAM VAD DEAMINOHYDROXYVALINE FORMUL VAD C5 H10 O3 RESIDUE VAE 34 CONECT C 3 C1 OA OB CONECT C' 3 C7 OA' OB' CONECT C1 3 C C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C' O3 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT OA 2 C HOA CONECT OB 1 C CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT OA' 2 C' HOA' CONECT OB' 1 C' CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HOA 1 OA CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HOA' 1 OA' END HET VAE 34 HETNAM VAE 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic HETNAM 2 VAE acid FORMUL VAE C16 H12 O6 RESIDUE VAF 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CF HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CF 3 CA CJ O CONECT CJ 4 CF HJ1 HJ2 HJ3 CONECT O 1 CF CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ END HET VAF 21 HETNAM VAF METHYLVALINE FORMUL VAF C6 H13 N1 O1 RESIDUE VAH 20 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG2 OG1 HB CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CG2 4 CB CD1 HG21 HG22 CONECT OG1 2 CB HOG1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HOG1 1 OG1 CONECT HXT 1 OXT END HET VAH 20 HETSYN VAH L-3-Hydroxynorvaline HETNAM VAH (3R)-3-hydroxy-L-norvaline FORMUL VAH C5 H11 N1 O3 RESIDUE VAI 21 CONECT C 4 O CA H1 OXT CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT H1 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET VAI 21 HETNAM VAI (2S)-2-amino-3-methylbutane-1,1-diol FORMUL VAI C5 H13 N1 O2 RESIDUE VAK 50 CONECT C1 3 C2 C21 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O19 CONECT C5 3 C16 C17 O20 CONECT C6 3 C17 C20 O21 CONECT C7 4 C8 C20 O22 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C13 O23 CONECT C10 4 C9 C14 C19 H10 CONECT C11 3 C18 C19 H11 CONECT C12 3 C18 O18 C21 CONECT C13 4 C9 C22 H13 H13A CONECT C14 3 C10 O16 O17 CONECT C15 4 O16 H15 H15A H15B CONECT C16 3 C4 C5 C21 CONECT O16 2 C14 C15 CONECT C17 3 C5 C6 C18 CONECT O17 1 C14 CONECT C18 3 C11 C12 C17 CONECT O18 1 C12 CONECT C19 3 C10 C11 C20 CONECT O19 2 C4 HO19 CONECT C20 3 C6 C7 C19 CONECT O20 1 C5 CONECT C21 3 C1 C12 C16 CONECT O21 2 C6 HO21 CONECT C22 4 C13 H22 H22A H22B CONECT O22 2 C7 HO22 CONECT O23 2 C9 HO23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO22 1 O22 CONECT HO23 1 O23 END HET VAK 50 HETSYN VAK Aklavinone HETNAM VAK methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dio HETNAM 2 VAK xo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate FORMUL VAK C22 H20 O8 RESIDUE VAL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET VAL 19 HETNAM VAL VALINE FORMUL VAL C5 H11 N1 O2 RESIDUE VAM 48 CONECT O10 2 C12 H10 CONECT C12 4 O10 C11 H121 H122 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C7 CONECT C7 4 O11 O7 C8 H7 CONECT O7 2 C7 CM CONECT CM 4 O7 HMC1 HMC2 HMC3 CONECT C10 4 C11 O9 C9 HA CONECT O9 2 C10 C70 CONECT C9 4 C10 C8 O1 H9 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HB CONECT O1 2 C9 H1 CONECT O6 2 C5 H6 CONECT C2 4 O2 C3 H2C1 H2C2 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C70 CONECT C4 4 C3 C5 S10 H4 CONECT C5 4 O6 C4 C6 H5 CONECT C6 4 C5 C70 O5 HD CONECT C70 4 O9 O3 C6 H70 CONECT O5 2 C6 HE CONECT S10 2 C4 HC CONECT H10 1 O10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT HA 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H9 1 C9 CONECT H70 1 C70 CONECT H1 1 O1 CONECT HB 1 O8 CONECT H6 1 O6 CONECT H5 1 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HC 1 S10 CONECT HD 1 C6 CONECT HE 1 O5 END HET VAM 48 HETNAM VAM METHYL 4-O-(4-THIO-BETA-D-GLUCOPYRANOSYL)-BETA-D-GLUCOP HETNAM 2 VAM YRANOSIDE FORMUL VAM C13 H24 O10 S1 RESIDUE VAP 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 O14 CONECT C6 3 C1 C5 O15 CONECT C7 3 C2 C8 C16 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C3 C9 C12 CONECT O11 1 C9 CONECT C12 4 N10 H12 H12A H12B CONECT O13 2 C4 C19 CONECT O14 2 C5 C18 CONECT O15 2 C6 C17 CONECT C16 4 C7 H16 H16A H16B CONECT C17 4 O15 H17 H17A H17B CONECT C18 4 O14 H18 H18A H18B CONECT C19 4 O13 H19 H19A H19B CONECT H1 1 C1 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET VAP 36 HETNAM VAP 6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL VAP C14 H17 N1 O4 RESIDUE VAR 33 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 C10 CONECT N2 3 C4 C5 C8 CONECT C5 3 N2 N3 N4 CONECT N3 3 C5 HN3 HN3A CONECT N4 2 C5 C6 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 C11 CONECT C10 3 C1 C4 C9 CONECT C11 3 C9 C14 N5 CONECT C14 3 C11 C13 H14 CONECT C13 3 C14 N7 H13 CONECT N7 2 C13 C12 CONECT C12 3 N7 N5 N6 CONECT N5 2 C11 C12 CONECT N6 3 C12 HN6 HN6A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET VAR 33 HETNAM VAR 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrro HETNAM 2 VAR lo[1,2-c]pyrimidin-4-ol FORMUL VAR C14 H11 N7 O1 RESIDUE VAS 48 CONECT C 3 O C11 OXT CONECT N 3 C2 H H2 CONECT O 1 C CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 N C1 C3 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 H9 H9A CONECT C10 4 C1 C11 H10 H10A CONECT C11 4 C C10 C12 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HXT 1 OXT END HET VAS 48 HETNAM VAS (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet HETNAM 2 VAS hyl)hexanoic acid FORMUL VAS C15 H29 N1 O3 RESIDUE VAW 74 CONECT CBD 3 CAM CBC CBB CONECT CAM 3 CBD CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CBC HAL CONECT CBC 3 CBD CAL NAU CONECT NAU 3 CBC CAN HAU CONECT CAN 3 NAU CBB HAN CONECT CBB 3 CBD CAN CAR CONECT CAR 4 CBB CAP HAR1 HAR2 CONECT CAP 4 CAR NAT HAP1 HAP2 CONECT NAT 3 CAP CAQ HAT CONECT CAQ 4 NAT CAS HAQ1 HAQ2 CONECT CAS 4 CAQ CBJ HAS1 HAS2 CONECT CBJ 4 CAS CBH CBA HBJ CONECT CBH 4 CBJ CAH CBK HBH CONECT CAH 3 CBH CAA HAH CONECT CAA 3 CAH HAA1 HAA2 CONECT CBA 3 CBJ CAZ CAI CONECT CAZ 3 CBA OAC OAV CONECT OAC 1 CAZ CONECT OAV 2 CAZ CAB CONECT CAB 4 OAV HAB1 HAB2 HAB3 CONECT CAI 3 CBA OAW HAI CONECT OAW 2 CAI CBK CONECT CBK 4 CBH OAW O1 HBK CONECT O1 2 CBK C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HC CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAU 1 NAU CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBJ 1 CBJ CONECT HBH 1 CBH CONECT HAH 1 CAH CONECT HBK 1 CBK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAI 1 CAI CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 END HET VAW 74 HETSYN VAW methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy HETSYN 2 VAW )-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydr HETSYN 3 VAW o-2H-pyran-5-carboxylate HETNAM VAW (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)eth HETNAM 2 VAW yl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth HETNAM 3 VAW yl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H- HETNAM 4 VAW pyran-5-carboxylate FORMUL VAW C27 H36 N2 O9 RESIDUE VAZ 48 CONECT SAQ 2 CAY CAA CONECT CAY 4 SAQ OAJ CAZ HAY CONECT OAJ 2 CAY HAJ CONECT CAZ 4 CAY CAU OAP HAZ CONECT CAU 3 CAZ OAI OAE CONECT OAI 1 CAU CONECT OAE 2 CAU HAE CONECT OAP 2 CAZ CAV CONECT CAV 3 OAP OAF CAX CONECT OAF 1 CAV CONECT CAX 4 CAV CAN NAO HAX CONECT CAN 4 CAX SAR HAN1 HAN2 CONECT SAR 3 CAN OAG HAR CONECT OAG 1 SAR CONECT NAO 3 CAX CAS HAO CONECT CAS 3 NAO OAC CAL CONECT OAC 1 CAS CONECT CAL 4 CAS CAK HAL1 HAL2 CONECT CAK 4 CAL CB HAK1 HAK2 CONECT CB 4 CAK CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H CONECT N 3 CA HN1 HN2 CONECT CAA 4 SAQ HAA1 HAA2 HAA3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 OAJ CONECT HAZ 1 CAZ CONECT HAE 1 OAE CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO 1 NAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 O CONECT HAY 1 CAY CONECT HAR 1 SAR END HET VAZ 48 HETSYN VAZ (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(me HETSYN 2 VAZ thylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino) HETSYN 3 VAZ -6-oxohexanoic acid HETNAM VAZ N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsul HETNAM 2 VAZ fanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}- HETNAM 3 VAZ 6-oxo-L-lysine FORMUL VAZ C13 H22 N2 O9 S2 RESIDUE VB1 46 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT CAV 4 N29 C31 C33 HAV CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 CAV C13 H29 CONECT C31 3 CAV O42 O43 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 CAV C32 H331 H332 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HAV 1 CAV CONECT H29 1 N29 CONECT H43 1 O43 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 N11 CONECT H17 1 S17 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 END HET VB1 46 HETNAM VB1 N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sul HETNAM 2 VB1 fanylmethyl)ethyl]-6-oxo-L-lysine FORMUL VB1 C13 H23 N3 O6 S1 RESIDUE VBN 90 CONECT C 3 O CA NBY CONECT N 2 CA CBJ CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CAB 4 CBU HAB HABA HABB CONECT OAC 1 CBG CONECT OAD 1 CBH CONECT OAF 2 CBK HOAF CONECT OAG 2 CBL HOAG CONECT OAH 2 CBM HOAH CONECT OAI 2 CBN HOAI CONECT OAJ 2 CBO HOAJ CONECT OAK 2 CBP HOAK CONECT CAL 3 CAO CAR HAL CONECT CAM 3 CAP CAS HAM CONECT CAN 3 CAQ CAT HAN CONECT CAO 3 CAL CBK HAO CONECT CAP 3 CAM CBL HAP CONECT CAQ 3 CAN CBM HAQ CONECT CAR 3 CAL CBQ HAR CONECT CAS 3 CAM CBR HAS CONECT CAT 3 CAN CBS HAT CONECT CAU 4 CAW CAY HAU HAUA CONECT CAV 4 CAX CAZ HAV HAVA CONECT CAW 4 CAU NBB HAW HAWA CONECT CAX 4 CAV NBC HAX HAXA CONECT CAY 4 CAU NBY HAY HAYA CONECT CAZ 4 CAV NBY HAZ HAZA CONECT NBB 3 CAW CBG HNBB CONECT NBC 3 CAX CBH HNBC CONECT NBD 2 CBW CBX CONECT OBF 2 CBU CBW CONECT CBG 3 OAC NBB CBQ CONECT CBH 3 OAD NBC CBX CONECT CBJ 3 N CBR OG1 CONECT CBK 3 OAF CAO CBN CONECT CBL 3 OAG CAP CBO CONECT CBM 3 OAH CAQ CBP CONECT CBN 3 OAI CBK CBQ CONECT CBO 3 OAJ CBL CBR CONECT CBP 3 OAK CBM CBS CONECT CBQ 3 CAR CBG CBN CONECT CBR 3 CAS CBJ CBO CONECT CBS 3 CAT CBP CBW CONECT CBU 4 CAB OBF CBX HBU CONECT CBW 3 NBD OBF CBS CONECT CBX 4 NBD CBH CBU HBX CONECT NBY 3 C CAY CAZ CONECT OG1 2 CB CBJ CONECT CG2 4 CB HG2 HG2A HG2B CONECT HA 1 CA CONECT HB 1 CB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAK 1 OAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HBU 1 CBU CONECT HBX 1 CBX CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET VBN 90 HETSYN VBN vibriobactin HETNAM VBN (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2, HETNAM 2 VBN 3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphen HETNAM 3 VBN yl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino HETNAM 4 VBN )propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide FORMUL VBN C35 H39 N5 O11 RESIDUE VBP 39 CONECT C10 4 C11 N09 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 O18 O19 CONECT C20 3 N04 N09 O21 CONECT C22 3 C02 O23 O24 CONECT N01 3 C02 HN01 HN0A CONECT C02 4 C22 N01 C03 H02 CONECT C03 4 C02 N04 H03 H03A CONECT N04 3 C20 C03 C05 CONECT C05 3 N04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C10 C20 C07 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT O21 1 C20 CONECT O23 2 C22 HO23 CONECT O24 1 C22 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HO18 1 O18 CONECT HO23 1 O23 END HET VBP 39 HETSYN VBP (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrim HETSYN 2 VBP idine-2,4-dione HETNAM VBP 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihyd HETNAM 2 VBP ropyrimidin-1(2H)-yl}methyl)benzoic acid FORMUL VBP C15 H15 N3 O6 RESIDUE VBZ 41 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 C8 CONECT O4 2 C4 H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C7 4 C5 C1 H7C1 H7C2 CONECT C8 4 C4 N1 H8C1 H8C2 CONECT N1 3 C8 C1 C9 CONECT C1 4 C2 C7 N1 H1 CONECT C9 4 N1 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 O6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET VBZ 41 HETNAM VBZ (1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo HETNAM 2 VBZ [2.2.2]octane-4,7,8-triol FORMUL VBZ C15 H21 N1 O4 RESIDUE VC3 21 CONECT N1 3 C5 O7 O8 CONECT N2 2 C3 N4 CONECT C3 3 N2 C6 C9 CONECT N4 3 N2 C10 H4 CONECT C5 3 N1 C11 C12 CONECT C6 3 C3 C10 H6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT C9 3 C3 C13 C14 CONECT C10 3 N4 C6 H10 CONECT C11 3 C5 C13 H11 CONECT C12 3 C5 C14 H12 CONECT C13 3 C9 C11 H13 CONECT C14 3 C9 C12 H14 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET VC3 21 HETNAM VC3 3-(4-nitrophenyl)-1H-pyrazole FORMUL VC3 C9 H7 N3 O2 RESIDUE VCA 54 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VCA 54 HETSYN VCA (11E)-OCTADEC-11-ENOIC ACID HETNAM VCA VACCENIC ACID FORMUL VCA C18 H34 O2 RESIDUE VCE 31 CONECT OA' 2 C' HOA' CONECT OA 1 C CONECT OB' 1 C' CONECT OB 2 C HOB CONECT O2 2 C2 HO2 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C1 H6 CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C9 H11 H11A CONECT O3 2 C7 C3 CONECT C' 3 OA' OB' C7 CONECT C 3 OA OB C1 CONECT C7 3 C8 O3 C' CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 O3 C2 CONECT C1 3 C6 C C2 CONECT C9 4 C8 C10 C11 H9 CONECT HOA' 1 OA' CONECT HOB 1 OB CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 END HET VCE 31 HETNAM VCE 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybe HETNAM 2 VCE nzoic acid FORMUL VCE C13 H12 O6 RESIDUE VD1 61 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C2 C4 H3 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 H281 H282 CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 4 C1 C5 H101 H102 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C17 4 C13 C16 C20 H17 CONECT C16 4 C15 C17 H161 H162 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET VD1 61 HETSYN VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNAC HETSYN 2 VD1 ALCIFEROL; 2MBISP HETNAM VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-Y HETNAM 2 VD1 LIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL FORMUL VD1 C23 H36 O2 RESIDUE VD2 76 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C27 C26 C24 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C18 C14 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 H151 H152 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C8 3 C14 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H101 H102 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 4 C3 C28 C1 H2 CONECT C28 4 C2 H281 H282 H283 CONECT C1 4 C10 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT HO3 1 O3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 END HET VD2 76 HETSYN VD2 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R HETNAM VD2 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VD2 DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1 HETNAM 3 VD2 ,3-DIOL FORMUL VD2 C27 H46 O3 RESIDUE VD3 72 CONECT O 2 C3 HO CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C6 3 C1 C5 C19 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C9 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C6 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET VD3 72 HETSYN VD3 VITAMIN D3 HETNAM VD3 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-MET HETNAM 2 VD3 HYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDE HETNAM 3 VD3 NE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL FORMUL VD3 C27 H44 O1 RESIDUE VD4 72 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C26 C27 C24 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 3 C22 C21 C17 CONECT C21 4 C20 H211 H212 H213 CONECT C17 3 C20 C13 C16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H101 H102 CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C28 CONECT C28 3 C2 H281 H282 CONECT HO3 1 O3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H281 1 C28 CONECT H282 1 C28 END HET VD4 72 HETNAM VD4 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2- HETNAM 2 VD4 methylene-9,10-secoestra-5,7-diene-1,3-diol FORMUL VD4 C27 H42 O3 RESIDUE VD5 72 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C2 C4 H3 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 H281 H282 CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C10 4 C1 C5 H101 H102 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 C20 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C25 HO3 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO3 1 O3 END HET VD5 72 HETNAM VD5 (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2- HETNAM 2 VD5 methylene-9,10-secoestra-5,7-diene-1,3-diol FORMUL VD5 C27 H42 O3 RESIDUE VDA 80 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C1 C5 H10 H10A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H18 H18A H18B CONECT C20 4 C17 C21 S22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT S22 2 C20 C23 CONECT C23 4 S22 C25 H23 H23A CONECT C25 4 C23 O3 C26 C27 CONECT O3 2 C25 HO3 CONECT C26 4 C25 C29 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT O1 2 C1 HO1 CONECT O4 2 C2 C30 CONECT C30 4 O4 C31 H30 H30A CONECT C31 4 C30 O5 H31 H31A CONECT O5 2 C31 HO5 CONECT C29 4 C26 H29 H29A H29B CONECT C28 4 C27 H28 H28A H28B CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO3 1 O3 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO1 1 O1 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO5 1 O5 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET VDA 80 HETSYN VDA (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-en HETSYN 2 VDA e-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 HETNAM VDA (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfa HETNAM 2 VDA nyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-tr HETNAM 3 VDA iene-1,3-diol FORMUL VDA C28 H46 O5 S1 RESIDUE VDB 80 CONECT C29 4 C26 H29 H29A H29B CONECT C26 4 C29 C25 H26 H26A CONECT C25 4 C26 C27 O3 C23 CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O3 2 C25 HO3 CONECT C23 4 C25 S22 H23 H23A CONECT S22 2 C23 C20 CONECT C20 4 S22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 3 C20 C16 C13 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 C8 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C11 C8 H9 H9A CONECT C8 3 C14 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H10 H10A CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 4 C1 C3 O4 H2 CONECT O4 2 C2 C30 CONECT C30 4 O4 C31 H30 H30A CONECT C31 4 C30 O5 H31 H31A CONECT O5 2 C31 HO5 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO3 1 O3 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO5 1 O5 END HET VDB 80 HETSYN VDB (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-en HETSYN 2 VDB e-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 HETNAM VDB (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)su HETNAM 2 VDB lfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16 HETNAM 3 VDB -triene-1,3-diol FORMUL VDB C28 H46 O5 S1 RESIDUE VDL 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT NG2 3 CB HG21 HG22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HXT 1 OXT CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET VDL 18 HETSYN VDL D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID HETNAM VDL (2R,3R)-2,3-DIAMINOBUTANOIC ACID FORMUL VDL C4 H10 N2 O2 RESIDUE VDM 48 CONECT O7 2 C7 H7 CONECT C7 4 O7 C5 H7C1 H7C2 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C6 C2 N1' H1 CONECT N1' 3 C1 C1' H1' CONECT C1' 4 N1' C2' C6' HD CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HE CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C5' 4 C6' C7' C4' H5' CONECT C7' 4 C5' O7' H7'1 H7'2 CONECT O7' 2 C7' H7' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HF CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HG CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H1' 1 N1' CONECT HD 1 C1' CONECT H2' 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HE 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4' 1 C4' CONECT H7' 1 O7' CONECT HF 1 O4' CONECT HG 1 O3' END HET VDM 48 HETSYN VDM VALIDOXYLAMINE HETNAM VDM (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2, HETNAM 2 VDM 3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOH HETNAM 3 VDM EX-4-ENE-1,2,3-TRIOL FORMUL VDM C14 H25 N1 O8 RESIDUE VDN 66 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C21 CONECT S10 4 C7 O11 O12 N14 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 C20 H131 H132 H133 CONECT N14 3 S10 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT C20 4 C13 N17 H201 H202 CONECT C21 3 C9 N22 N26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 O27 CONECT C24 3 C23 N25 C28 CONECT N25 3 C24 N26 C30 CONECT N26 3 C21 N25 H26 CONECT O27 1 C23 CONECT C28 3 C24 N29 C31 CONECT N29 2 C28 C30 CONECT C30 3 N25 N29 C32 CONECT C31 4 C28 H311 H312 H313 CONECT C32 4 C30 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 N26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET VDN 66 HETSYN VDN VARDENAFIL, LEVITRA HETNAM VDN 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 VDN 5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE FORMUL VDN C23 H32 N6 O4 S1 RESIDUE VDO 53 CONECT OAY 2 PBA HAY CONECT PBA 4 OAY OAZ OAX OAW CONECT OAZ 2 PBA HAZ CONECT OAX 1 PBA CONECT OAW 2 PBA CAG CONECT CAG 4 OAW CAF HAG1 HAG2 CONECT CAF 4 CAG CAV CAE HAF CONECT CAV 4 CAF CAA HAV1 HAV2 CONECT CAE 4 CAF OAU CAC HAE CONECT OAU 2 CAE HAU CONECT CAC 4 CAE OAP CAB HAC CONECT OAP 2 CAC HAP CONECT CAB 4 CAC OAO CAA HAB CONECT OAO 2 CAB HAO CONECT CAA 4 CAV CAB NAN HAA CONECT NAN 3 CAA CAM HAN CONECT CAM 4 NAN CAL CAJ HAM CONECT CAL 3 CAM CAK HAL CONECT CAJ 4 CAM OAT CAI HAJ CONECT OAT 2 CAJ HAT CONECT CAI 4 CAJ OAS CAH HAI CONECT OAS 2 CAI HAS CONECT CAH 4 CAI OAR CAK HAH CONECT OAR 2 CAH HAR CONECT CAK 3 CAL CAH CAD CONECT CAD 4 CAK OAQ HAD1 HAD2 CONECT OAQ 2 CAD HAQ xxCONECT HAY 1 OAY xxCONECT HAZ 1 OAZ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAU 1 OAU CONECT HAC 1 CAC CONECT HAP 1 OAP CONECT HAB 1 CAB CONECT HAO 1 OAO CONECT HAN 1 NAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAT 1 OAT CONECT HAI 1 CAI CONECT HAS 1 OAS CONECT HAH 1 CAH CONECT HAR 1 OAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAQ 1 OAQ END HET VDO 53 HETNAM VDO [(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4, HETNAM 2 VDO 5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN HETNAM 3 VDO O}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE FORMUL VDO C14 H26 N1 O11 P1 RESIDUE VDX 74 CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT C1 4 C2 C10 O1 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET VDX 74 HETSYN VDX 1,25 DIHYDROXY VITAMIN D3 HETNAM VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDX DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN HETNAM 3 VDX E-1,3-DIOL FORMUL VDX C27 H44 O3 RESIDUE VDY 73 CONECT O1 2 C3 HO1 CONECT O2 2 C25 HO2 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O1 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O2 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET VDY 73 HETSYN VDY 25-HYDROXYVITAMIN D3 HETNAM VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDY DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN HETNAM 3 VDY OL FORMUL VDY C27 H44 O2 RESIDUE VDZ 74 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 3 C1 C28 C3 CONECT C28 3 C2 H281 H282 CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 C5 H41 H42 CONECT C10 4 C1 C5 H101 H102 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O3 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O3 2 C25 HO3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO3 1 O3 END HET VDZ 74 HETSYN VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3 HETSYN 2 VDZ ; 2MD HETNAM VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDZ DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXAN HETNAM 3 VDZ E-1,3-DIOL FORMUL VDZ C27 H44 O3 RESIDUE VEA 74 CONECT O2D 1 CGD CONECT CGD 3 O2D O1D CBD CONECT O1D 2 CGD HO1D CONECT CBD 4 CGD CAD HBD HBDA CONECT CAD 4 CBD C3D HAD HADA CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D C5D C1D CONECT C5D 4 C2D H5D H5DA H5DB CONECT C4D 3 C3D CHA N1 CONECT CHA 3 C4D C1A HHA CONECT N1 3 C4D C1D FE CONECT C1D 3 C2D N1 CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C N3 CONECT C3C 3 C4C CAC C2C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBCA CONECT C2C 3 C3C C5C C1C CONECT C5C 4 C2C H5C H5CA H5CB CONECT FE 4 N1 N2 N3 N4 CONECT N2 3 FE C1A C4A CONECT C1A 3 CHA N2 C2A CONECT N3 3 C4C FE C1C CONECT C1C 3 C2C N3 O CONECT O 2 C1C C4B CONECT C4B 3 O C3B N4 CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBBA CONECT C2B 3 C3B C5B C1B CONECT C5B 4 C2B H5B H5BA H5BB CONECT N4 3 FE C4B C1B CONECT C1B 3 C2B N4 CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N2 CHB C3A CONECT C3A 3 C4A C5A C2A CONECT C5A 4 C3A H5A H5AA H5AB CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT HO1D 1 O1D CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5DB 1 C5D CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5CB 1 C5C CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5BB 1 C5B CONECT HHB 1 CHB CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HO1A 1 O1A END HET VEA 74 HETNAM VEA 5-OXA-PROTOPORPHYRIN IX CONTAINING FE FORMUL VEA C33 H31 Fe1 N4 O5 5+ RESIDUE VEK 50 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 O29 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N28 CONECT C05 4 C04 N06 H05 H05A CONECT N06 3 C05 C07 C27 CONECT C07 4 N06 C08 H07 H07A CONECT C08 4 C07 N09 H08 H08A CONECT N09 3 C08 C10 C26 CONECT C10 3 N09 C11 C25 CONECT C11 3 C10 BR C13 CONECT BR 1 C11 CONECT C13 3 C11 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 C25 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 N24 CONECT C18 3 C17 C19 N22 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H21 CONECT N22 3 C18 C21 C23 CONECT C23 4 N22 H23 H23A H23B CONECT N24 3 C17 C25 HN24 CONECT C25 3 C10 C15 N24 CONECT C26 4 N09 C27 H26 H26A CONECT C27 4 N06 C26 H27 H27A CONECT N28 2 C04 O29 CONECT O29 2 C02 N28 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET VEK 50 HETNAM VEK 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1 HETNAM 2 VEK ,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b] HETNAM 3 VEK pyridine FORMUL VEK C19 H21 Br1 N8 O1 RESIDUE VER 65 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA CMA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC O C2C CONECT O 2 C1C C4B CONECT C4B 3 NB O C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C3A 3 C4A CMA C1 CONECT CMA 3 C1A C3A HMA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C1 4 C3A H11 H12 H13 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET VER 65 HETSYN VER VERDOHEME HETNAM VER IRON-OCTAETHYLPORPHYRIN FORMUL VER C30 H27 Fe1 N4 O3 1+ RESIDUE VES 14 CONECT N5 3 C4 C1 H2 CONECT C4 4 N5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 N5 C2 H11C H12C CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H2 1 N5 END HET VES 14 HETNAM VES Pyrrolidine FORMUL VES C4 H9 N1 RESIDUE VET 38 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OP3 CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2' H2'' CONECT C6' 4 C4' C1' H6' H6'' CONECT C1' 4 C2' C6' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 N1 C4 C6 O6 CONECT C6 4 C5 H61C H62C H63C CONECT O6 2 C5 HO6 CONECT OP3 2 P H3P xxCONECT H2P 1 OP2 xxCONECT H3P 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H6'' 1 C6' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT HO6 1 O6 END HET VET 38 HETNAM VET [(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DI HETNAM 2 VET OXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHO HETNAM 3 VET SPHATE FORMUL VET C10 H17 N2 O8 P1 RESIDUE VFB 19 CONECT N1 3 CAD CAG HN1 CONECT CAB 3 CAD CAJ HAB CONECT CAC 3 CAE CAJ HAC CONECT CAD 3 N1 CAB CAK CONECT CAE 3 CAC CAK HAE CONECT CAF 3 NAH NAI HAF CONECT CAG 3 N1 NAH NAL CONECT NAH 3 CAF CAG HNAH CONECT NAI 2 CAF NAL CONECT CAJ 3 CAB CAC HAJ CONECT CAK 3 CAD CAE NAL CONECT NAL 3 CAG NAI CAK CONECT HN1 1 N1 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAH 1 NAH CONECT HAJ 1 CAJ END HET VFB 19 HETNAM VFB 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-iu HETNAM 2 VFB m FORMUL VFB C8 H7 N4 1+ RESIDUE VFC 52 CONECT F32 1 C29 CONECT C29 3 F32 C28 C27 CONECT C28 3 C29 C26 H28 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C25 C23 CONECT C27 3 C29 C25 H27 CONECT C25 3 C24 C27 N30 CONECT N30 3 C25 C33 N31 CONECT C33 4 N30 H331 H332 H333 CONECT N31 2 N30 C23 CONECT C23 3 C24 N31 C5 CONECT C5 3 C23 N3 C6 CONECT N3 2 C5 C1 CONECT C6 3 C5 N4 H6 CONECT N4 2 C6 C2 CONECT C2 3 N4 N7 C1 CONECT N7 3 C2 C8 H7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C1 C10 CONECT C1 3 N3 C2 C9 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C22 C14 H13 CONECT C22 4 C13 H221 H222 H223 CONECT C14 3 C13 O21 N15 CONECT O21 1 C14 CONECT N15 3 C14 C17 C16 CONECT C17 4 N15 C18 H171 H172 CONECT C18 4 C17 C16 C19 H18 CONECT C16 4 N15 C18 H161 H162 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 END HET VFC 52 HETNAM VFC N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan HETNAM 2 VFC -2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo HETNAM 3 VFC [2,3-b]pyrazine-7-carboxamide FORMUL VFC C22 H19 F1 N8 O2 RESIDUE VFV 64 CONECT CAO 3 CAK CBG H1 CONECT CAK 3 CAO CBD H2 CONECT CBD 3 CAK FAB CAJ CONECT FAB 1 CBD CONECT CAJ 3 CBD CAN H3 CONECT CAN 3 CAJ CBG H4 CONECT CBG 3 CAO CAN CBJ CONECT CBJ 3 CBG CAV CAR CONECT CAV 3 CBJ CBE H5 CONECT CBE 3 CAV FAC CBK CONECT FAC 1 CBE CONECT CAR 3 CBJ CAS H6 CONECT CAS 3 CAR CBK H7 CONECT CBK 3 CBE CAS CBN CONECT CBN 4 CBK CAW NBA H8 CONECT CAW 4 CBN NBO H9 H10 CONECT NBO 3 CAW CAT CAU CONECT CAT 3 NBO CAG H11 CONECT CAG 3 CAT NAX H12 CONECT NAX 2 CAG CAU CONECT CAU 3 NBO NAX H13 CONECT NBA 3 CBN CBC H14 CONECT CBC 3 NBA OAA CBF CONECT OAA 1 CBC CONECT CBF 3 CBC CAM CAL CONECT CAM 3 CBF CAQ H15 CONECT CAQ 3 CAM CBI H16 CONECT CAL 3 CBF CAP H17 CONECT CAP 3 CAL CBI H18 CONECT CBI 3 CAQ CAP CBM CONECT CBM 3 CBI OBB NAZ CONECT OBB 2 CBM CBL CONECT NAZ 2 CBM NAY CONECT NAY 2 NAZ CBL CONECT CBL 3 OBB NAY CBH CONECT CBH 3 CBL CAI CAH CONECT CAI 3 CBH CAF H19 CONECT CAF 3 CAI CAD H20 CONECT CAD 3 CAF CAE H21 CONECT CAE 3 CAD CAH H22 CONECT CAH 3 CBH CAE H23 CONECT H1 1 CAO CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 CAN CONECT H5 1 CAV CONECT H6 1 CAR CONECT H7 1 CAS CONECT H8 1 CBN CONECT H9 1 CAW CONECT H10 1 CAW CONECT H11 1 CAT CONECT H12 1 CAG CONECT H13 1 CAU CONECT H14 1 NBA CONECT H15 1 CAM CONECT H16 1 CAQ CONECT H17 1 CAL CONECT H18 1 CAP CONECT H19 1 CAI CONECT H20 1 CAF CONECT H21 1 CAD CONECT H22 1 CAE CONECT H23 1 CAH END HET VFV 64 HETNAM VFV N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1 HETNAM 2 VFV -yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide FORMUL VFV C32 H23 F2 N5 O2 RESIDUE VG0 87 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O21 H4 CONECT C5 4 C3 C14 H5C1 H5C2 CONECT C6 4 C4 N20 H6C1 H6C2 CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N46 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N38 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C59 H20 CONECT O21 2 C4 H21 CONECT N38 3 C12 C39 H38 CONECT C39 4 N38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT N46 3 C10 C47 C50 CONECT C47 4 N46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 N46 C49 O57 CONECT O57 1 C50 CONECT C59 4 N20 C61 C65 C69 CONECT C61 4 C59 H611 H612 H613 CONECT C65 4 C59 H651 H652 H653 CONECT C69 4 C59 C70 H691 H692 CONECT C70 4 C69 C73 H701 H702 CONECT C73 4 C70 C76 H731 H732 CONECT C76 4 C73 C79 C83 H76 CONECT C79 4 C76 H791 H792 H793 CONECT C83 4 C76 H831 H832 H833 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H21 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H38 1 N38 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H76 1 C76 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 END HET VG0 87 HETNAM VG0 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl) HETNAM 2 VG0 amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)be HETNAM 3 VG0 nzamide FORMUL VG0 C32 H48 N4 O3 RESIDUE VG1 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 V CONECT P 4 O1 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT V 4 O6 OV1 OV2 OV3 CONECT OV1 2 V HTV CONECT OV2 1 V CONECT OV3 1 V CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP1 1 OP1 xxCONECT HOP2 1 OP2 CONECT HTV 1 OV1 END HET VG1 33 HETNAM VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE FORMUL VG1 C6 H13 O12 P1 V1 RESIDUE VG2 56 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C7 3 N1 C8 C31 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL C11 CONECT CL 1 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 N13 C31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT C28 3 C20 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C16 C28 H30 CONECT C31 3 C7 C12 H31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VG2 56 HETNAM VG2 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3 HETNAM 2 VG2 ,5-dimethylbenzamide FORMUL VG2 C22 H28 Cl1 N3 O2 RESIDUE VG3 85 CONECT C1 3 N2 O6 C7 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O19 C21 H4 CONECT C5 4 C3 C13 H5C1 H5C2 CONECT O6 1 C1 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S23 CONECT C12 3 C7 C11 H12 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C4 H19 CONECT C20 4 N22 C24 C38 H20 CONECT C21 4 C4 N22 H211 H212 CONECT N22 3 C20 C21 H22 CONECT S23 4 C11 C60 O76 O77 CONECT C24 4 C20 H241 H242 H243 CONECT C38 3 C20 N39 O41 CONECT N39 3 C38 C40 H39 CONECT C40 4 N39 C43 C47 H40 CONECT O41 1 C38 CONECT C43 4 C40 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C40 C46 H471 H472 CONECT C60 4 S23 C61 H601 H602 CONECT C61 4 C60 C64 H611 H612 CONECT C64 4 C61 C67 H641 H642 CONECT C67 4 C64 C70 H671 H672 CONECT C70 4 C67 H701 H702 H703 CONECT O76 1 S23 CONECT O77 1 S23 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H19 1 O19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 END HET VG3 85 HETNAM VG3 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-meth HETNAM 2 VG3 yl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl HETNAM 3 VG3 )benzamide FORMUL VG3 C31 H45 N3 O5 S1 RESIDUE VG4 86 CONECT C1 3 C2 C6 N77 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O66 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C56 C60 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 C22 H17 CONECT C18 3 C17 N19 O20 CONECT N19 3 C18 C21 H19 CONECT O20 1 C18 CONECT C21 4 N19 C23 C27 H21 CONECT C22 4 C17 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C21 C26 H271 H272 CONECT C56 3 C14 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C14 C59 H60 CONECT O66 2 C5 C67 CONECT C67 4 O66 C68 H671 H672 CONECT C68 4 C67 C71 H681 H682 CONECT C71 4 C68 H711 H712 H713 CONECT N77 3 C1 C78 C81 CONECT C78 3 N77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 4 C79 C81 H801 H802 CONECT C81 3 N77 C80 O88 CONECT O88 1 C81 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 END HET VG4 86 HETNAM VG4 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-meth HETNAM 2 VG4 yl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihy HETNAM 3 VG4 dro-1H-pyrrol-1-yl)-5-propoxybenzamide FORMUL VG4 C33 H44 N4 O5 RESIDUE VG5 86 CONECT C1 3 C2 C6 N77 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C56 C60 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 C22 H17 CONECT C18 3 C17 N19 O20 CONECT N19 3 C18 C21 H19 CONECT O20 1 C18 CONECT C21 4 N19 C23 C27 H21 CONECT C22 4 C17 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C21 C26 H271 H272 CONECT C56 3 C14 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C14 C59 H60 CONECT N1 3 C5 C67 H1 CONECT C67 4 N1 C68 H671 H672 CONECT C68 4 C67 H681 H682 H683 CONECT N77 3 C1 C78 C81 CONECT C78 4 N77 C79 H78 H7A CONECT C79 4 C78 C80 H79 H7B CONECT C80 4 C79 C81 H801 H802 CONECT C81 3 N77 C80 O88 CONECT O88 1 C81 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H7A 1 C78 CONECT H7B 1 C79 END HET VG5 86 HETNAM VG5 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-met HETNAM 2 VG5 hyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5 HETNAM 3 VG5 -(2-oxopyrrolidin-1-yl)benzamide FORMUL VG5 C32 H45 N5 O4 RESIDUE VG6 76 CONECT C1 3 C2 C6 N38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N47 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C17 C21 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C59 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT N38 3 C1 C39 H38 CONECT C39 4 N38 C41 H391 H392 CONECT C41 4 C39 H411 H412 H413 CONECT N47 3 C5 C48 C51 CONECT C48 3 N47 C49 O58 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 N47 C50 H511 H512 CONECT O58 1 C48 CONECT C59 4 N16 C61 H591 H592 CONECT C61 3 C59 C64 C68 CONECT C64 3 C61 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 C73 CONECT C68 3 C61 C67 H68 CONECT C73 4 C67 F74 F75 F76 CONECT F74 1 C73 CONECT F75 1 C73 CONECT F76 1 C73 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H38 1 N38 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H64 1 C64 CONECT H68 1 C68 CONECT H65 1 C65 CONECT H66 1 C66 END HET VG6 76 HETNAM VG6 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be HETNAM 2 VG6 nzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1- HETNAM 3 VG6 yl)benzamide FORMUL VG6 C31 H35 F3 N4 O3 RESIDUE VG7 76 CONECT C1 3 C2 C6 N38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N47 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C17 C21 CONECT C15 4 C12 N16 H151 H152 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT N38 3 C1 C39 H38 CONECT C39 4 N38 C41 H391 H392 CONECT C41 4 C39 H411 H412 H413 CONECT N47 3 C5 C48 C51 CONECT C48 3 N47 C49 O58 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 N47 C50 H511 H512 CONECT O58 1 C48 CONECT N16 3 C15 C59 H16 CONECT C59 4 N16 C61 C65 H59 CONECT C61 4 C59 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C59 C64 H651 H652 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H38 1 N38 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H59 1 C59 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 END HET VG7 76 HETNAM VG7 N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl HETNAM 2 VG7 ]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide FORMUL VG7 C29 H40 N4 O3 RESIDUE VG8 76 CONECT CBJ 4 CBL NBI HBJ1 HBJ2 CONECT CBL 4 CBJ CBN HBL1 HBL2 CONECT CBN 4 CBL CBM HBN1 HBN2 CONECT CBM 4 CBN CBK HBM1 HBM2 CONECT CBK 4 CBM NBI HBK1 HBK2 CONECT NBI 3 CBJ CBK CBH CONECT CBH 4 NBI CBF CBG HBH CONECT CBF 4 CBH CBD HBF1 HBF2 CONECT CBD 4 CBF NBC HBD1 HBD2 CONECT CBG 4 CBH CBE HBG1 HBG2 CONECT CBE 4 CBG NBC HBE1 HBE2 CONECT NBC 3 CBD CBE CBB CONECT CBB 3 NBC CAZ CAY CONECT CAZ 3 CBB CAO HAZ CONECT CAO 3 CAZ CAJ HAO CONECT CAY 3 CBB CAX CAN CONECT CAX 4 CAY NAU HAX1 HAX2 CONECT NAU 3 CAX CAT CAM CONECT CAT 4 NAU HAT1 HAT2 HAT3 CONECT CAM 3 NAU OAI CAN CONECT OAI 1 CAM CONECT CAN 3 CAY CAM CAJ CONECT CAJ 3 CAO CAN NAE CONECT NAE 3 CAJ C4 HAE CONECT C4 3 NAE N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAH CONECT NAH 3 C2 CAL HAH CONECT CAL 3 NAH CAP CAQ CONECT CAP 3 CAL CAV HAP CONECT CAV 3 CAP CBA HAV CONECT CBA 3 CAV CAW HBA CONECT CAW 3 CBA CAQ HAW CONECT CAQ 3 CAL CAW OAR CONECT OAR 2 CAQ CAS CONECT CAS 4 OAR HAS1 HAS2 HAS3 CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBH 1 CBH CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAZ 1 CAZ CONECT HAO 1 CAO CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAE 1 NAE CONECT H6 1 C6 CONECT HAH 1 NAH CONECT HAP 1 CAP CONECT HAV 1 CAV CONECT HBA 1 CBA CONECT HAW 1 CAW CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS END HET VG8 76 HETNAM VG8 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyph HETNAM 2 VG8 enyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1 HETNAM 3 VG8 H-isoindol-1-one FORMUL VG8 C30 H36 Cl1 N7 O2 RESIDUE VG9 51 CONECT N2 3 C2 H21N H22N CONECT C2 3 N2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 H41N H42N CONECT N1 2 C2 C8A CONECT C8A 3 N1 N8 C4A CONECT N8 2 C8A C7 CONECT C7 3 N8 C6 H7 CONECT C6 3 C7 C5 C9 CONECT C5 3 C6 C5A C4A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C4A 3 C4 C8A C5 CONECT C9 4 C6 N10 H91C H92C CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 O2 C13 CONECT O2 2 C12 C21 CONECT C21 4 O2 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O5 CONECT C16 3 C11 C15 H16 CONECT O5 2 C15 C51 CONECT C51 4 O5 C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H7 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H10 1 N10 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H14 1 C14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET VG9 51 HETNAM VG9 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2, HETNAM 2 VG9 3-D]PYRIMIDINE-2,4-DIAMINE FORMUL VG9 C19 H24 N6 O2 RESIDUE VGA 46 CONECT N1 2 C2 C7 CONECT C2 3 N1 C3 N13 CONECT C3 4 C2 N5 C22 H3 CONECT C4 3 N5 C6 C12 CONECT N5 2 C3 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 N1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C17 C21 CONECT N13 3 C2 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 O27 H15 CONECT C16 4 N13 C15 H161 H162 CONECT C17 3 C12 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C12 C20 H21 CONECT C22 3 C3 S23 C26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 H26 CONECT O27 2 C15 H27 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H27 1 O27 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H25 1 C25 END HET VGA 46 HETNAM VGA 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2 HETNAM 2 VGA -YL]AZETIDIN-3-OL FORMUL VGA C22 H19 N3 O1 S1 RESIDUE VGB 52 CONECT CBA 4 CAN HBA HBAA HBAB CONECT CAN 4 CBA CAL HAN HANA CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HNAK CONECT CAC 4 NAK CAB CAD HAC CONECT CAB 4 CAC OAG CAA HAB CONECT OAG 2 CAB HOAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HOAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI HAIA CONECT OAJ 2 CAI HOAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 CAC NAE NAO CONECT NAO 3 CAD CAP HNAO CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HOAG 1 OAG CONECT HAA 1 CAA CONECT HOAH 1 OAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HNAO 1 NAO CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY END HET VGB 52 HETNAM VGB (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phen HETNAM 2 VGB ylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imida HETNAM 3 VGB zo[1,2-a]pyridin-4-ium FORMUL VGB C19 H26 N3 O4 1+ RESIDUE VGC 45 CONECT C15 4 C18 C14 H151 H152 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C17 H191 H192 CONECT C17 4 C19 C16 H171 H172 CONECT C16 4 C17 C14 H161 H162 CONECT C14 4 C15 C16 C5 H14 CONECT C5 3 C14 C2 C7 CONECT C2 3 C5 S1 C1 CONECT S1 2 C2 C3 CONECT C3 3 S1 C6 C4 CONECT C6 3 C3 O1 O2 CONECT O1 2 C6 H1 CONECT O2 1 C6 CONECT C4 3 C3 C1 H4 CONECT C1 3 C2 C4 N1 CONECT N1 3 C1 C20 C7 CONECT C20 4 N1 H201 H202 H203 CONECT C7 3 C5 N1 C8 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H4 1 C4 CONECT H1 1 O1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET VGC 45 HETNAM VGC 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE- HETNAM 2 VGC 2-CARBOXYLIC ACID FORMUL VGC C20 H21 N1 O2 S1 RESIDUE VGD 17 CONECT CLA 1 CAH CONECT CAH 3 CLA CAC CAE CONECT CAC 3 CAH CAD HAC CONECT CAD 3 CAC CAK HAD CONECT CAK 3 CAD CAJ NAG CONECT CAJ 3 CAK CAE NAF CONECT CAE 3 CAH CAJ HAE CONECT NAG 2 CAK CAI CONECT CAI 3 NAG NAF NAA CONECT NAF 3 CAJ CAI HNAF CONECT NAA 3 CAI HNAA HNAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET VGD 17 HETNAM VGD 6-chloro-1H-benzimidazol-2-amine FORMUL VGD C7 H6 Cl1 N3 RESIDUE VGF 40 CONECT CAN 3 CAS CAQ HAN CONECT CAS 3 CAN CLAC CAR CONECT CLAC 1 CAS CONECT CAR 3 CAS CLAB CAK CONECT CLAB 1 CAR CONECT CAK 3 CAR CAJ HAK CONECT CAJ 3 CAK CAQ HAJ CONECT CAQ 3 CAN CAJ CAO CONECT CAO 4 CAQ NAY HAO1 HAO2 CONECT NAY 3 CAO CAX CAU CONECT CAX 3 NAY CAW CAV CONECT CAU 3 NAY NAA NAP CONECT NAA 3 CAU HAA1 HAA2 CONECT NAP 2 CAU CAW CONECT CAW 3 CAX NAP CAM CONECT CAM 3 CAW CAG HAM CONECT CAG 3 CAM CAL HAG CONECT CAL 3 CAG CAV HAL CONECT CAV 3 CAX CAL CAT CONECT CAT 3 CAV CAH CAI CONECT CAH 3 CAT CAE HAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAT CAF HAI CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET VGF 40 HETNAM VGF 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE FORMUL VGF C20 H15 Cl2 N3 RESIDUE VGG 43 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 C22 N7 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 C9 CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 C9 CONECT C9 3 N8 C4 C11 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 C18 CONECT C18 4 C14 H181 H182 H183 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VGG 43 HETNAM VGG 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrim HETNAM 2 VGG idin-4-amine FORMUL VGG C17 H21 N5 RESIDUE VGH 52 CONECT CL 1 C13 CONECT C13 3 CL C3 C17 CONECT C3 3 C13 C2 H3 CONECT C2 3 C3 C12 H2 CONECT C12 3 C2 F C18 CONECT F 1 C12 CONECT C17 3 C13 C18 C21 CONECT C18 3 C12 C17 CL2 CONECT CL2 1 C18 CONECT C21 4 C17 C1 O27 H21 CONECT C1 4 C21 H11C H12C H13C CONECT O27 2 C21 C15 CONECT C15 3 O27 C4 C19 CONECT C4 3 C15 C14 H4 CONECT C19 3 C15 N22 N23 CONECT N22 3 C19 H221 H222 CONECT N23 2 C19 C5 CONECT C5 3 N23 C14 H5 CONECT C14 3 C4 C5 C16 CONECT C16 3 C14 C6 C7 CONECT C6 3 C16 N24 H6 CONECT C7 3 C16 N26 H7 CONECT N26 3 C7 N24 C20 CONECT N24 2 C6 N26 CONECT C20 4 N26 C8 C9 H20 CONECT C8 4 C20 C10 H81C H82C CONECT C10 4 C8 N25 H101 H102 CONECT N25 3 C10 C11 H25 CONECT C11 4 N25 C9 H111 H112 CONECT C9 4 C20 C11 H91C H92C CONECT H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H25 1 N25 CONECT H111 1 C11 CONECT H112 1 C11 END HET VGH 52 HETSYN VGH CRIZOTINIB HETNAM VGH 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-pip HETNAM 2 VGH eridin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine FORMUL VGH C21 H22 Cl2 F1 N5 O1 RESIDUE VGI 41 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 BR1 C16 CONECT BR1 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 N2 CONECT N2 3 C13 C9 C12 CONECT C9 3 N2 O1 C3 CONECT O1 1 C9 CONECT C12 3 N2 O2 C8 CONECT O2 1 C12 CONECT C8 3 C12 C10 C2 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C7 H11 CONECT C7 3 C11 C1 H7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C8 C1 C3 CONECT C3 3 C9 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C19 H1 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 O3 H201 H202 CONECT O3 2 C20 H3 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H3 1 O3 END HET VGI 41 HETNAM VGI 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE HETNAM 2 VGI ]ISOQUINOLINE-1,3(2H)-DIONE FORMUL VGI C20 H15 Br1 N2 O3 RESIDUE VGJ 62 CONECT O1 2 C15 H1 CONECT C15 3 O1 O2 C14 CONECT O2 1 C15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C16 C12 H13 CONECT C16 4 C13 H161 H162 H163 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C17 C8 H9 CONECT C17 4 C9 H171 H172 H173 CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C18 C4 H5 CONECT C18 4 C5 H181 H182 H183 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C19 C20 HA CONECT C19 4 C1 H191 H192 H193 CONECT C20 4 C1 H201 H202 H203 CONECT H1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HA 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET VGJ 62 HETNAM VGJ (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid FORMUL VGJ C20 H40 O2 RESIDUE VGK 48 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C26 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C22 CONECT C06 3 C05 C07 C21 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C11 CONECT N10 3 C09 H101 H102 CONECT C11 3 C09 C12 C21 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C12 C19 H20 CONECT C21 3 C06 C11 H21 CONECT C22 3 C05 C23 H22 CONECT C23 3 C22 O24 C26 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C26 3 C03 C23 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H22 1 C22 CONECT H07 1 C07 CONECT H21 1 C21 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H18 1 O18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET VGK 48 HETNAM VGK 4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZO HETNAM 2 VGK IC ACID FORMUL VGK C21 H20 N2 O5 RESIDUE VGL 13 CONECT C1 3 C2 C6 N2 CONECT C3 3 C4 N2 H3 CONECT C4 3 C3 N5 H4 CONECT C2 3 C1 O1 O2 CONECT C6 3 C1 N5 H6 CONECT O1 1 C2 CONECT O2 2 C2 H2 CONECT N2 2 C1 C3 CONECT N5 2 C4 C6 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 O2 END HET VGL 13 HETSYN VGL PYRAZINOIC ACID HETNAM VGL PYRAZINE-2-CARBOXYLIC ACID FORMUL VGL C5 H4 N2 O2 RESIDUE VGM 42 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C24 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C22 CONECT C06 3 C05 C07 C21 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C11 CONECT N10 3 C09 H101 H102 CONECT C11 3 C09 C12 C21 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 H171 H172 CONECT O18 1 C16 CONECT C19 3 C15 C20 H19 CONECT C20 3 C12 C19 H20 CONECT C21 3 C06 C11 H21 CONECT C22 3 C05 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C03 C23 O25 CONECT O25 2 C24 H25 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H22 1 C22 CONECT H07 1 C07 CONECT H21 1 C21 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H23 1 C23 CONECT H25 1 O25 END HET VGM 42 HETNAM VGM 4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BE HETNAM 2 VGM NZAMIDE FORMUL VGM C19 H17 N3 O3 RESIDUE VGN 42 CONECT CB 3 CG C6 HB CONECT CG 3 CB C3 HG CONECT C16 3 C17 C12 C13 CONECT O1 1 C5 CONECT C22 3 C19 C21 H22 CONECT C9 3 C13 C23 H9 CONECT C19 3 C22 C17 H19 CONECT C17 3 C16 C19 C18 CONECT C8 3 C12 C23 H8 CONECT C12 3 C16 C8 H12 CONECT C18 3 C17 C20 H18 CONECT C6 3 CB C4 N10 CONECT C3 3 CG C2 C23 CONECT C4 3 C6 C5 C2 CONECT O2 2 C5 HA CONECT C13 3 C16 C9 H13 CONECT C5 3 O1 C4 O2 CONECT C2 3 C3 C4 H2 CONECT C21 3 C22 C20 H21 CONECT C23 3 C9 C8 C3 CONECT C20 3 C18 C21 H20 CONECT N10 3 C6 C14 H10 CONECT C1 4 C14 H11C H12C H13C CONECT C14 3 N10 C1 O15 CONECT O15 1 C14 CONECT HB 1 CB CONECT HG 1 CG CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H10 1 N10 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET VGN 42 HETNAM VGN 2-ACETAMIDO-5-(4-PHENYLPHENYL)BENZOIC ACID FORMUL VGN C21 H17 N1 O3 RESIDUE VGP 64 CONECT C 4 O04 H HA HB CONECT O 2 C24 HO CONECT C01 3 C02 C06 H01 CONECT O01 2 C07 C11 CONECT C02 3 C01 C03 H02 CONECT O02 2 C06 HO02 CONECT C03 3 C02 C04 C21 CONECT O03 2 C10 C26 CONECT C04 3 C03 C05 C07 CONECT O04 2 C C17 CONECT C05 3 C04 C06 C10 CONECT O05 2 C11 H27 CONECT C06 3 C01 O02 C05 CONECT O06 2 C21 C23 CONECT C07 3 O01 C04 C08 CONECT O07 2 C22 HO07 CONECT C08 3 C07 C09 C13 CONECT O08 2 C20 HO08 CONECT C09 3 C08 C10 H09 CONECT C10 3 O03 C05 C09 CONECT C11 4 O01 O05 C12 H28 CONECT C12 3 C11 C13 C14 CONECT C13 3 C08 C12 C17 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 O04 C13 C16 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 H19 H19A CONECT C20 4 O08 C21 C22 H20 CONECT C21 4 C03 O06 C20 H21 CONECT C22 4 O07 C20 C23 H22 CONECT C23 4 O06 C22 C24 H23 CONECT C24 4 O C23 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 O03 H26 H26A H26B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO 1 O CONECT H01 1 C01 CONECT H02 1 C02 CONECT HO02 1 O02 CONECT HO07 1 O07 CONECT HO08 1 O08 CONECT H09 1 C09 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 O05 CONECT H28 1 C11 END HET VGP 64 HETSYN VGP pregilvocarcin V HETNAM VGP (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydrox HETNAM 2 VGP y-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galact HETNAM 3 VGP itol FORMUL VGP C27 H28 O9 RESIDUE VH0 28 CONECT N11 3 C23 C10 H2 CONECT C23 4 N11 C24 H231 H232 CONECT C10 4 N11 C8 C25 H10 CONECT C8 3 C10 O9 OXT CONECT O9 1 C8 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C23 C25 N26 H24 CONECT N26 3 C24 N27 C30 CONECT N27 2 N26 N28 CONECT N28 2 N27 C29 CONECT C30 3 N26 C29 H30 CONECT C29 3 N28 C30 C31 CONECT C31 4 C29 N32 H311 H312 CONECT N32 3 C31 H32 H3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H10 1 C10 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H2 1 N11 CONECT H3 1 N32 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET VH0 28 HETNAM VH0 (2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidi HETNAM 2 VH0 ne-2-carboxylic acid FORMUL VH0 C8 H13 N5 O2 RESIDUE VH1 40 CONECT CAJ 3 CAH CAR HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAH NAA CAI CONECT NAA 3 CAQ HAA1 HAA2 CONECT CAI 3 CAQ CAK HAI CONECT CAK 3 CAI CAR HAK CONECT CAR 3 CAJ CAK CAP CONECT CAP 4 CAR NAZ HAP1 HAP2 CONECT NAZ 3 CAP CAU CAT CONECT CAU 3 NAZ OAC CAX CONECT OAC 1 CAU CONECT CAX 3 CAU CAY CAO CONECT CAY 3 CAX CAV CAW CONECT CAO 3 CAX CAS HAO CONECT CAS 3 CAO SBA CAN CONECT SBA 4 CAS OAF OAE OAD CONECT OAF 1 SBA CONECT OAE 1 SBA CONECT OAD 1 SBA CONECT CAN 3 CAS CAV HAN CONECT CAV 3 CAY CAN CAL CONECT CAL 3 CAV CAG HAL CONECT CAG 3 CAL CAM HAG CONECT CAM 3 CAG CAW HAM CONECT CAW 3 CAY CAM CAT CONECT CAT 3 NAZ CAW OAB CONECT OAB 1 CAT CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAM 1 CAM END HET VH1 40 HETNAM VH1 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISO HETNAM 2 VH1 QUINOLINE-5-SULFONATE FORMUL VH1 C19 H13 N2 O5 S1 1- RESIDUE VH2 43 CONECT CBA 3 CAP CAZ CAW CONECT CAP 3 CBA CAG HAP CONECT CAG 3 CAP CAF HAG CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF CAZ HAN CONECT CAZ 3 CBA CAN CAO CONECT CAO 3 CAZ CAH HAO CONECT CAH 3 CAO CAK HAH CONECT CAK 3 CAH CAW HAK CONECT CAW 3 CBA CAK SBB CONECT SBB 4 CAW OAB OAC NAR CONECT OAB 1 SBB CONECT OAC 1 SBB CONECT NAR 3 SBB CAV HAR CONECT CAV 3 NAR SAS NAQ CONECT SAS 2 CAV CAY CONECT NAQ 2 CAV CAX CONECT CAX 3 NAQ OAA CAY CONECT OAA 2 CAX HAA CONECT CAY 3 SAS CAX CAE CONECT CAE 4 CAY CAU HAE1 HAE2 CONECT CAU 3 CAE CAL CAM CONECT CAL 3 CAU CAI HAL CONECT CAI 3 CAL CAT HAI CONECT CAT 3 CAI BR CAJ CONECT BR 1 CAT CONECT CAJ 3 CAT CAM HAJ CONECT CAM 3 CAU CAJ HAM CONECT HAP 1 CAP CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAR 1 NAR CONECT HAA 1 OAA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET VH2 43 HETSYN VH2 PITSTOP 2 HETNAM VH2 N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL HETNAM 2 VH2 ]NAPHTHALENE-1-SULFONAMIDE FORMUL VH2 C20 H15 Br1 N2 O3 S2 RESIDUE VHA 48 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 S20 CONECT S20 2 C19 C21 CONECT C21 3 S20 N22 C23 CONECT N22 2 C21 C26 CONECT C23 3 C21 C24 H23 CONECT C24 3 C2 C23 N25 CONECT N25 2 C24 C26 CONECT C26 3 N22 N25 N27 CONECT N27 3 C26 HN27 HN2A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN2A 1 N27 END HET VHA 48 HETNAM VHA 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1 HETNAM 2 VHA .1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19 HETNAM 3 VHA ,21-nonaen-4-amine FORMUL VHA C21 H21 N3 O2 S1 RESIDUE VHC 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C4 C7 C27 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C13 HN11 CONECT C13 4 N11 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 O16 H15 H15A CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C19 CONECT C18 3 C17 C22 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 S23 CONECT S23 2 C22 C24 CONECT C24 3 S23 N25 C26 CONECT N25 2 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C6 C26 N28 CONECT N28 2 C27 C29 CONECT C29 3 N25 N28 N30 CONECT N30 3 C29 HN30 HN3A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET VHC 51 HETNAM VHC 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetra HETNAM 2 VHC cyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8 HETNAM 3 VHC (24),9,11,19,21-nonaen-18-one FORMUL VHC C22 H22 N4 O2 S1 RESIDUE VHD 41 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 H171 H172 CONECT C18 3 C6 O19 C20 CONECT O19 2 C18 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C4 C20 O22 CONECT O22 2 C21 H22 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H22 1 O22 END HET VHD 41 HETNAM VHD 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETH HETNAM 2 VHD YL)BENZENE-1,3-DIOL FORMUL VHD C18 H19 N1 O3 RESIDUE VHE 50 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 O9 N10 CONECT C8 4 C4 H8 H8A H8B CONECT O9 1 C7 CONECT N10 3 C7 C19 HN10 CONECT C11 4 C2 H11 H11A H11B CONECT C12 3 C1 C13 N17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 S27 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N18 CONECT N17 2 C12 C16 CONECT N18 3 C16 HN18 HN1A CONECT C19 4 N10 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 C26 H24 H24A CONECT O25 1 C23 CONECT C26 4 C24 S27 H26 H26A CONECT S27 2 C14 C26 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 END HET VHE 50 HETNAM VHE 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricycl HETNAM 2 VHE o[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaen HETNAM 3 VHE e-10,16-dione FORMUL VHE C19 H23 N5 O2 S1 RESIDUE VHH 38 CONECT N1 3 C3 C5 C18 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 C17 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 2 C11 HO11 CONECT O12 1 C11 CONECT C17 4 N2 H17 H17A H17B CONECT C18 4 N1 H18 H18A H18B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO11 1 O11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET VHH 38 HETNAM VHH 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3 HETNAM 2 VHH ,4-d]imidazol-4-yl]pentanoic acid FORMUL VHH C12 H20 N2 O3 S1 RESIDUE VHI 48 CONECT N1 3 C3 C5 C17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 HN2 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO12 CONECT C17 3 N1 O18 O19 CONECT O18 2 C17 C20 CONECT O19 1 C17 CONECT C20 4 O18 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET VHI 48 HETNAM VHI 5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro- HETNAM 2 VHI 1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid FORMUL VHI C18 H22 N2 O5 S1 RESIDUE VHW 91 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C6 C10 CONECT C4 4 C1 C5 H4 H4A CONECT C5 4 C4 C6 C9 C22 CONECT C6 4 C3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C5 C8 C21 H9 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 O19 H14 CONECT C15 4 C14 C16 O37 H15 CONECT C16 4 C15 C17 O20 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 H18 H18A CONECT O19 2 C14 HO19 CONECT O20 2 C16 HO20 CONECT C21 4 C9 C23 C24 H21 CONECT C22 4 C5 H22 H22A H22B CONECT C23 3 C21 C25 H23 CONECT C24 4 C21 H24 H24A H24B CONECT C25 3 C23 C26 C29 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 C31 C32 CONECT C29 3 C25 C28 O30 CONECT O30 1 C29 CONECT C31 4 C28 C33 H31 H31A CONECT C32 3 C28 O34 O35 CONECT C33 4 C31 H33 H33A H33B CONECT O34 2 C32 C36 CONECT O35 1 C32 CONECT C36 4 O34 H36 H36A H36B CONECT O37 2 C15 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 O41 H40 H40A CONECT O41 2 C40 HO41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HO41 1 O41 END HET VHW 91 HETNAM VHW methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3 HETNAM 2 VHW R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylide HETNAM 3 VHW necyclohexylidene]ethylidene}-7a-methyloctahydro-1H-ind HETNAM 4 VHW en-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxyla HETNAM 5 VHW te (non-preferred name) FORMUL VHW C34 H50 O7 RESIDUE VI 35 CONECT O23 2 C18 HO23 CONECT C18 3 O23 O22 C4 CONECT O22 1 C18 CONECT C4 3 C18 N5 C3 CONECT N5 3 C4 C6 N1 CONECT C6 3 N5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N1 2 N5 C2 CONECT C3 3 C4 C19 C2 CONECT C19 3 C3 O21 O20 CONECT O21 2 C19 HO21 CONECT O20 1 C19 CONECT C2 3 N1 C3 C12 CONECT C12 3 C2 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT HO23 1 O23 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO21 1 O21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET VI 35 HETNAM VI 1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID FORMUL VI C17 H12 N2 O4 RESIDUE VIA 63 CONECT C34 4 C33 H341 H342 H343 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C30 H321 H322 CONECT C30 3 C32 N29 C25 CONECT N29 2 C30 N28 CONECT N28 3 N29 C31 C24 CONECT C31 4 N28 H311 H312 H313 CONECT C24 3 N28 C23 C25 CONECT C23 3 C24 O27 N22 CONECT O27 1 C23 CONECT N22 3 C23 C21 H22 CONECT C21 3 N22 N26 C9 CONECT N26 2 C21 C25 CONECT C25 3 C30 C24 N26 CONECT C9 3 C21 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 S10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 O3 CONECT O3 2 C4 C2 CONECT C2 4 O3 C1 H21 H22A CONECT C1 4 C2 H11 H12 H13 CONECT S10 4 C7 O11 O12 N14 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N14 3 S10 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C20 C16 CONECT C20 4 N17 H201 H202 H203 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 N14 C16 H151 H152 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 N22 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 END HET VIA 63 HETSYN VIA SILDENAFIL, VIAGRA HETNAM VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL} HETNAM 2 VIA -1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7- HETNAM 3 VIA ONE FORMUL VIA C22 H30 N6 O4 S1 RESIDUE VIB 35 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N4A 3 C4A H4A1 H4A2 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C2 3 S1 N3 HC2 CONECT S1 2 C2 C5 CONECT C5 3 C6 S1 C4 CONECT C4 3 CM4 C5 N3 CONECT N3 3 C2 C4 C7A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6AC CONECT C5A 3 C7A C4A C6A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HO1 1 O1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC2 1 C2 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H6AC 1 C6A END HET VIB 35 HETSYN VIB THIAMIN, VITAMIN B1 HETNAM VIB 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY- HETNAM 2 VIB ETHYL)-4-METHYL-THIAZOL-3-IUM FORMUL VIB C12 H17 N4 O1 S1 1+ RESIDUE VIG 22 CONECT C1' 3 O1' O2' C1 CONECT O1' 2 C1' H1' CONECT O2' 1 C1' CONECT C1 4 C1' C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT N3 3 C3 H3N1 H3N2 CONECT H1' 1 O1' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET VIG 22 HETNAM VIG 4-AMINO HEXANOIC ACID FORMUL VIG C6 H13 N1 O2 RESIDUE VII 35 CONECT C17 3 C16 C12 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C10 CONECT C10 3 C12 O11 C9 CONECT O11 2 C10 C7 CONECT C9 3 C10 C18 C8 CONECT C18 3 C9 O22 O23 CONECT O22 1 C18 CONECT O23 2 C18 HO23 CONECT C8 3 C9 C19 C7 CONECT C19 3 C8 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT C7 3 O11 C8 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO23 1 O23 CONECT HO21 1 O21 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET VII 35 HETSYN VII 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID HETNAM VII 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID FORMUL VII C18 H12 O5 RESIDUE VIN 56 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 3 C1 C8 C9 CONECT C4 3 C2 C10 C11 CONECT C5 3 C2 C8 C12 CONECT C6 3 C3 C10 C13 CONECT C7 4 C3 C14 H7 H7A CONECT C8 3 N1 C5 C15 CONECT C9 4 N1 C16 H9 H9A CONECT C10 3 C4 C6 C17 CONECT C11 3 C4 N2 H11 CONECT C12 3 C5 C18 H12 CONECT C13 3 C6 C19 C20 CONECT C14 4 C7 C19 H14 H14A CONECT C15 3 C8 C21 H15 CONECT C16 4 C9 O1 H16 H16A CONECT C17 3 C10 N2 O2 CONECT N2 2 C11 C17 CONECT C18 3 C12 C21 H18 CONECT C19 3 C13 C14 C22 CONECT C20 3 C13 C23 H20 CONECT C21 3 C15 C18 H21 CONECT O1 2 C16 HO1 CONECT O2 1 C17 CONECT C22 3 C19 C24 H22 CONECT C23 3 C20 C24 H23 CONECT C24 3 C22 C23 O3 CONECT O3 2 C24 C25 CONECT C25 4 O3 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO1 1 O1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET VIN 56 HETNAM VIN 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronap HETNAM 2 VIN htho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one FORMUL VIN C27 H24 N2 O3 RESIDUE VIO 34 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ C1 HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C1 4 CH1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET VIO 34 HETNAM VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE FORMUL VIO C9 H20 N3 O2 1+ RESIDUE VIQ 46 CONECT O2 1 S CONECT S 4 O2 O3 N1 C7 CONECT O3 1 S CONECT N1 3 S C1 H1 CONECT C1 3 N1 C2 C4 CONECT C2 3 C1 C6 N2 CONECT C6 4 C2 H61C H62C H63C CONECT N2 3 C2 C3 N3 CONECT C3 4 N2 H31C H32C H33C CONECT N3 2 N2 C4 CONECT C4 3 C1 N3 C5 CONECT C5 4 C4 H51C H52C H53C CONECT C7 3 S C8 C13 CONECT C8 3 C7 C16 C9 CONECT C16 4 C8 H161 H162 H163 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 O1 C12 CONECT O1 2 C11 C15 CONECT C15 4 O1 H151 H152 H153 CONECT C12 3 C11 C13 H12 CONECT C13 3 C7 C12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT H1 1 N1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET VIQ 46 HETNAM VIQ 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL HETNAM 2 VIQ -4-YL)BENZENESULFONAMIDE FORMUL VIQ C16 H23 N3 O3 S1 RESIDUE VIR 73 CONECT C1 3 C2 C37 N5 CONECT C10 3 C13 N9 O11 CONECT C12 3 C8 O11 H12 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 C16 O15 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C19 O18 H17 CONECT C19 3 C17 C20 H19 CONECT C2 3 C1 C3 HC2 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 N25 H241 H242 CONECT C26 3 C28 N25 O27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3 4 C2 C4 HC31 HC32 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 O36 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C37 3 C1 O36 O38 CONECT C4 4 C3 N5 HC41 HC42 CONECT C6 3 C8 N5 O7 CONECT C8 3 C12 C6 N9 CONECT N25 3 C24 C26 H25 CONECT N5 3 C1 C4 C6 CONECT N9 2 C10 C8 CONECT O11 2 C10 C12 CONECT O15 1 C14 CONECT O18 2 C17 H18' CONECT O27 1 C26 CONECT O36 2 C32 C37 CONECT O38 1 C37 CONECT O7 1 C6 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HC2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H25 1 N25 CONECT H18' 1 O18 END HET VIR 73 HETNAM VIR VIRGINIAMYCIN M1 FORMUL VIR C28 H35 N3 O7 RESIDUE VIT 81 CONECT C1 4 C23 HC11 HC12 HC13 CONECT C2 3 C3 C7 C8 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C13 CONECT C7 3 C2 C6 O2 CONECT C8 4 C2 HC81 HC82 HC83 CONECT O1 2 C4 C9 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT C12 4 C5 H121 H122 H123 CONECT C13 4 C6 H131 H132 H133 CONECT O2 2 C7 HO21 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO21 1 O2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VIT 81 HETSYN VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHRO HETSYN 2 VIT MANOL HETNAM VIT VITAMIN E FORMUL VIT C29 H50 O2 RESIDUE VIV 81 CONECT O1 2 C4 C9 CONECT O2 2 C7 HO21 CONECT C1 4 C23 HC11 HC12 HC13 CONECT C2 3 C3 C7 C8 CONECT C3 3 C2 C4 C10 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C13 CONECT C7 3 O2 C2 C6 CONECT C8 4 C2 HC81 HC82 HC83 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT C12 4 C5 H121 H122 H123 CONECT C13 4 C6 H131 H132 H133 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HO21 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VIV 81 HETNAM VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRI HETNAM 2 VIV DECYL]CHROMAN-6-OL FORMUL VIV C29 H50 O2 RESIDUE VJ6 81 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C20 H1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C22 CONECT N2 3 C24 H2 H3 CONECT O2 2 C6 C23 CONECT C3 3 C2 C4 H4 CONECT N3 3 C23 H5 H6 CONECT O3 2 C7 C24 CONECT C4 4 C3 C5 H7 H8 CONECT O4 1 C24 CONECT C5 4 C4 C6 H9 H10 CONECT O5 2 C11 C14 CONECT C6 4 O2 C5 C7 H11 CONECT O6 2 C12 C27 CONECT C7 4 O3 C6 C8 H12 CONECT O7 1 C23 CONECT C8 3 C7 C9 C25 CONECT O8 2 C18 C28 CONECT C9 3 C8 C10 H13 CONECT O9 2 C13 C15 CONECT C10 4 C9 C11 C26 H14 CONECT C11 4 O5 C10 C12 H15 CONECT C12 4 O6 C11 C13 H16 CONECT C13 4 O9 C12 H17 H18 CONECT C14 4 O5 H19 H20 H21 CONECT C15 4 O9 C16 H22 H23 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H24 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H25 CONECT C20 3 N1 C19 C21 CONECT C21 3 C16 C20 H26 CONECT C22 4 C2 H27 H28 H29 CONECT C23 3 O2 N3 O7 CONECT C24 3 N2 O3 O4 CONECT C25 4 C8 H30 H31 H32 CONECT C26 4 C10 H33 H34 H35 CONECT C27 4 O6 H36 H37 H38 CONECT C28 4 O8 H39 H40 H41 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C28 CONECT H40 1 C28 CONECT H41 1 C28 END HET VJ6 81 HETSYN VJ6 (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12- HETSYN 2 VJ6 trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22) HETSYN 3 VJ6 ,4,10,18,20-pentaene-8,9-diyl dicarbamate HETNAM VJ6 valerjesomycin FORMUL VJ6 C28 H41 N3 O9 RESIDUE VJJ 26 CONECT OAA 1 CAM CONECT OAB 2 CAM HAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAC CAH HAE CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAD CAN HAG CONECT CAH 3 CAE CAN HAH CONECT CAI 3 CAF CAO HAI CONECT CAJ 3 CAF CAP HAJ CONECT CAK 3 CAO CAP HAK CONECT OAL 2 CAN CAO CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAG CAH OAL CONECT CAO 3 CAI CAK OAL CONECT CAP 3 CAJ CAK CAM CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAB 1 OAB END HET VJJ 26 HETNAM VJJ 3-phenoxybenzoic acid FORMUL VJJ C13 H10 O3 RESIDUE VK3 21 CONECT C1K 3 O1K C2K C10 CONECT O1K 1 C1K CONECT C2K 3 C1K C3K H2K1 CONECT C3K 3 C2K C4K C11 CONECT C4K 3 C3K O4K C5K CONECT O4K 1 C4K CONECT C5K 3 C4K C6K C10 CONECT C6K 3 C5K C7K H6K1 CONECT C7K 3 C6K C8K H7K1 CONECT C8K 3 C7K C9K H8K1 CONECT C9K 3 C8K C10 H9K1 CONECT C10 3 C1K C5K C9K CONECT C11 4 C3K H111 H112 H113 CONECT H2K1 1 C2K CONECT H6K1 1 C6K CONECT H7K1 1 C7K CONECT H8K1 1 C8K CONECT H9K1 1 C9K CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET VK3 21 HETSYN VK3 VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE HETNAM VK3 MENADIONE FORMUL VK3 C11 H8 O2 RESIDUE VL4 68 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O38 CONECT C12 3 C8 C11 O37 CONECT C15 3 C7 N30 O34 CONECT C16 3 C8 O32 O35 CONECT C17 3 C27 O33 O36 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C23 O37 H211 H212 CONECT C22 4 C19 C20 C28 H22 CONECT C23 4 C21 C29 O38 H23 CONECT C24 4 C9 N31 H241 H242 CONECT C25 4 C10 N31 H251 H252 CONECT C26 4 N31 H261 H262 H263 CONECT C27 4 C17 C29 H271 H272 CONECT C28 4 C22 N30 H281 H282 CONECT C29 4 C23 C27 H291 H292 CONECT N30 3 C15 C28 H30 CONECT N31 3 C24 C25 C26 CONECT O32 1 C16 CONECT O33 1 C17 CONECT O34 1 C15 CONECT O35 2 C16 H35 CONECT O36 2 C17 H36 CONECT O37 2 C12 C21 CONECT O38 2 C11 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 N30 CONECT H35 1 O35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 O36 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET VL4 68 HETNAM VL4 (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-me HETNAM 2 VL4 thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr HETNAM 3 VL4 o-1,4-benzodioxine-5-carboxylic acid FORMUL VL4 C27 H32 N2 O7 RESIDUE VLB 117 CONECT C71 4 C70 H711 H712 H713 CONECT C70 4 C71 C54 H701 H702 CONECT C54 4 C70 O72 C55 C53 CONECT O72 2 C54 H72 CONECT C55 4 C54 N56 H551 H552 CONECT C53 4 C54 C52 H531 H532 CONECT C52 4 C53 C51 C69 H52 CONECT C51 4 C52 C68 H511 H512 CONECT C69 4 C52 N56 H691 H692 CONECT N56 3 C55 C69 C57 CONECT C57 4 N56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 3 C58 C60 C67 CONECT C60 3 C59 C61 C65 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C60 C64 N66 CONECT N66 3 C65 C67 H66 CONECT C67 3 C59 N66 C68 CONECT C68 4 C51 C67 C73 C15 CONECT C73 3 C68 O74 O75 CONECT O74 1 C73 CONECT O75 2 C73 C76 CONECT C76 4 O75 H761 H762 H763 CONECT C15 3 C68 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C18 CONECT C12 4 C13 C19 C11 C2 CONECT C19 4 C12 N9 C5 H19 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C19 C10 C8 CONECT C8 4 N9 C7 H81 H82 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C19 C6 C20 C4 CONECT C20 4 C5 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C4 4 C5 O28 C3 H4 CONECT O28 2 C4 C29 CONECT C29 3 O28 C30 O31 CONECT C30 4 C29 H301 H302 H303 CONECT O31 1 C29 CONECT C3 4 C4 C23 O27 C2 CONECT C23 3 C3 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C3 H27 CONECT C2 4 C12 C3 N1 H2 CONECT N1 3 C2 C22 C18 CONECT C22 4 N1 H221 H222 H223 CONECT C18 3 C13 N1 C17 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 O32 CONECT O32 2 C16 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H72 1 O72 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H52 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H66 1 N66 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 O27 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H17 1 C17 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET VLB 117 HETSYN VLB VINBLASTINE HETNAM VLB (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE FORMUL VLB C46 H58 N4 O9 RESIDUE VLL 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT NG2 3 CB HG21 HG22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HXT 1 OXT CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET VLL 18 HETSYN VLL L-THREO-2,3-DIAMINO-BUTYRIC ACID HETNAM VLL (2S)-2,3-DIAMINOBUTANOIC ACID FORMUL VLL C4 H10 N2 O2 RESIDUE VLM 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET VLM 20 HETNAM VLM VALINYLAMINE FORMUL VLM C5 H12 N2 O1 RESIDUE VLT 28 CONECT N 3 CA H H2 CONECT CA 4 N C2 C3 H1 CONECT C2 3 CA C10 H3 CONECT C3 4 CA C4 H4 H5 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H6 CONECT C6 3 C4 C8 H7 CONECT C7 3 C5 C9 H8 CONECT C8 3 C6 C9 H9 CONECT C9 3 C7 C8 O1 CONECT O1 2 C9 H10 CONECT C10 3 C2 C H11 CONECT C 3 C10 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 O1 CONECT H11 1 C10 CONECT HXT 1 OXT CONECT H2 1 N END HET VLT 28 HETNAM VLT (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid FORMUL VLT C11 H13 N1 O3 RESIDUE VM1 21 CONECT O1A 1 C1B CONECT C1B 3 O1A O1C C1G CONECT O1C 2 C1B HO1C CONECT S1D 2 C1E C1J CONECT C1E 3 S1D C1F H1E CONECT C1F 3 C1E C1K H1F CONECT C1G 3 C1B C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J C1N CONECT C1J 3 S1D C1I C1K CONECT C1K 3 C1F C1J H1K CONECT C1L 3 C1G N1M H1L CONECT N1M 2 C1L C1N CONECT C1N 3 C1I N1M H1N CONECT HO1C 1 O1C CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1N 1 C1N END HET VM1 21 HETSYN VM1 5-thiophen-2-ylpyridine-3-carboxylic acid, 5-(thien-2-y HETSYN 2 VM1 l)nicotinic acid HETNAM VM1 5-(2-thienyl)nicotinic acid FORMUL VM1 C10 H7 N1 O2 S1 RESIDUE VME 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O O2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CM 4 O2 HMC1 HMC2 HMC3 CONECT O2 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET VME 22 HETSYN VME O-METHYLVALINE HETNAM VME METHYL L-VALINATE FORMUL VME C6 H13 N1 O2 RESIDUE VMP 47 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C24 C12 CONECT C24 3 C11 C26 H24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C25 H27 CONECT C25 3 C27 C12 H25 CONECT C12 3 C11 C25 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 H1 CONECT C1 4 N1 O5 C2 HA CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HD CONECT C2 4 C1 C3 O2 HB CONECT O2 2 C2 H2A CONECT H10 1 C10 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2 1 N2 CONECT H1 1 N1 CONECT HA 1 C1 CONECT HB 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HC 1 O4 CONECT H3 1 C3 CONECT HD 1 O3 CONECT H2A 1 O2 END HET VMP 47 HETNAM VMP N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida HETNAM 2 VMP nyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide FORMUL VMP C18 H20 N2 O7 RESIDUE VMS 53 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C SBD HAS CONECT SBD 4 NAS OAZ OBC O5' CONECT OAZ 1 SBD CONECT OBC 1 SBD CONECT O5' 2 SBD C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HAS 1 NAS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET VMS 53 HETNAM VMS 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE FORMUL VMS C15 H23 N7 O7 S1 RESIDUE VMX 47 CONECT S 4 C1S O2S O3S N5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C11 C1S H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 HN12 HN1A CONECT C1S 4 S C10 H1S H1SA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 1 S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3S 1 S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET VMX 47 HETNAM VMX 5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine FORMUL VMX C13 H21 N7 O5 S1 RESIDUE VMY 45 CONECT F1 1 C13 CONECT C13 3 F1 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 F C12 CONECT F 1 C17 CONECT C12 3 C13 C17 C11 CONECT C11 4 C12 N4 H111 H112 CONECT N4 3 C11 C10 N5 CONECT C10 3 N4 C9 H10 CONECT C9 3 C10 C8 H9 CONECT N5 2 N4 C8 CONECT C8 3 C9 N5 N3 CONECT N3 3 C8 C7 H3 CONECT C7 3 N3 N2 S1 CONECT N2 2 C7 N1 CONECT N1 2 N2 C6 CONECT S1 2 C7 C6 CONECT C6 3 N1 S1 C4 CONECT C4 4 C6 C5 O C3 CONECT C5 4 C4 H51C H52C H53C CONECT O 2 C4 H CONECT C3 3 C4 S N CONECT S 2 C3 C2 CONECT C2 3 S C1 H2 CONECT N 2 C3 C1 CONECT C1 3 C2 N C CONECT C 4 C1 HC1 HC2 HC3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H 1 O CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET VMY 45 HETNAM VMY (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMIN HETNAM 2 VMY O}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL) HETNAM 3 VMY ETHANOL FORMUL VMY C18 H16 F2 N6 O1 S2 RESIDUE VN3 4 CONECT V 3 O1 O2 O3 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V END HET VN3 4 HETSYN VN3 METAVANADATE HETNAM VN3 VANADATE ION FORMUL VN3 O3 V1 1- RESIDUE VN4 4 CONECT V 3 O1 O2 O3 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V END HET VN4 4 HETNAM VN4 oxido(dioxo)vanadium FORMUL VN4 O3 V1 1- RESIDUE VNF 49 CONECT OAA 1 CAV CONECT CLAB 1 CAW CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAC CAH HAE CONECT CAF 3 CAQ NAT HAF CONECT CAG 3 CAD CBA HAG CONECT CAH 3 CAE CBA HAH CONECT CAI 3 CAM CAW HAI CONECT CAJ 3 CAN CAW HAJ CONECT CAK 3 CAO CAX HAK CONECT CAL 3 CAP CAX HAL CONECT CAM 3 CAI CAY HAM CONECT CAN 3 CAJ CAY HAN CONECT CAO 3 CAK CAZ HAO CONECT CAP 3 CAL CAZ HAP CONECT CAQ 3 CAF NBC HAQ CONECT CAR 3 NAT NBC HAR CONECT CAS 4 CBB NBC HAS HASA CONECT NAT 2 CAF CAR CONECT NAU 3 CAV CBB HNAU CONECT CAV 3 OAA NAU CAX CONECT CAW 3CLAB CAI CAJ CONECT CAX 3 CAK CAL CAV CONECT CAY 3 CAM CAN CAZ CONECT CAZ 3 CAO CAP CAY CONECT CBA 3 CAG CAH CBB CONECT CBB 4 CAS NAU CBA HBB CONECT NBC 3 CAQ CAR CAS CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAU 1 NAU CONECT HBB 1 CBB END HET VNF 49 HETNAM VNF 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]bi HETNAM 2 VNF phenyl-4-carboxamide FORMUL VNF C24 H20 Cl1 N3 O1 RESIDUE VNI 54 CONECT O1 1 C1 CONECT C1 3 O1 N1 C13 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 N2 H3 H3A CONECT N2 3 C3 C4 C6 CONECT C4 3 N2 C5 H4 CONECT C5 3 C4 N3 H5 CONECT N3 2 C5 C6 CONECT C6 3 N2 N3 H6 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL2 CONECT CL2 1 C12 CONECT C13 3 C1 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 N4 O2 CONECT N4 2 C19 N5 CONECT N5 2 N4 C20 CONECT C20 3 N5 O2 C21 CONECT O2 2 C19 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET VNI 54 HETNAM VNI N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethy HETNAM 2 VNI l]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide FORMUL VNI C26 H19 Cl2 N5 O2 RESIDUE VNL 19 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 HO1 CONECT CO2 3 C1 CM2 HO2 CONECT CM1 3 CO1 CZ HM1 CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM HV1 HV2 HV3 CONECT O1 1 CC CONECT O2 1 CC CONECT O3 2 CZ HO3 CONECT HO1 1 CO1 CONECT HO2 1 CO2 CONECT HM1 1 CM1 CONECT HV1 1 CV CONECT HV2 1 CV CONECT HV3 1 CV CONECT HO3 1 O3 END HET VNL 19 HETSYN VNL vanillate HETNAM VNL 4-HYDROXY-3-METHOXYBENZOATE FORMUL VNL C8 H7 O4 1- RESIDUE VNP 46 CONECT O2G 2 PG H2G CONECT PG 4 O2G O3G O1G N3B CONECT O3G 1 PG CONECT O1G 2 PG H1G CONECT N3B 3 PG PB H3B CONECT PB 4 N3B O2B O1B O1 CONECT O2B 1 PB CONECT O1B 2 PB H1B CONECT O1 2 PB C7 CONECT C7 4 O1 C12 H71 H72 CONECT C12 4 C7 C11 H121 H122 CONECT C11 3 C12 C10 S1 CONECT C10 3 C11 CM4 N5 CONECT CM4 4 C10 HM41 HM42 HM43 CONECT S1 2 C11 C9 CONECT C9 3 S1 N5 H9 CONECT N5 3 C10 C9 C7A CONECT C7A 4 N5 C5A H7A1 H7A2 CONECT C5A 3 C7A C6A C4A CONECT C6A 3 C5A N1A H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3A 2 C2A C4A CONECT C4A 3 C5A N3A N4A CONECT N4A 3 C4A H4A1 H4A2 xxCONECT H2G 1 O2G xxCONECT H1G 1 O1G CONECT H3B 1 N3B xxCONECT H1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H9 1 C9 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H6A 1 C6A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET VNP 46 HETSYN VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)ME HETSYN 2 VNP THYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL HETSYN 3 VNP ]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID HETNAM VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDRO HETNAM 2 VNP XY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-TH HETNAM 3 VNP IAZOL-3-IUM FORMUL VNP C12 H20 N5 O6 P2 S1 1+ RESIDUE VNR 81 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C4A C5A HN5 CONECT C6 3 C7 C5A H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4A CONECT N10 3 C1' C10 C9A CONECT C11 4 C14 C4A H11 H11A CONECT C12 4 C13 O15 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 H15 CONECT O15 2 C12 P99 CONECT C16 4 C15 H16 H16A H16B CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O22 1 P55 CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O33 2 P55 HO33 CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT O44 2 P55 HO44 CONECT C4A 4 C4 N5 C10 C11 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT P55 4 O22 O33 O44 O66 CONECT C5A 3 N5 C6 C9A CONECT O66 2 P55 P99 CONECT O77 2 P99 HO77 CONECT C7M 4 C7 H7M H7MA H7MB CONECT O88 1 P99 CONECT C8M 4 C8 H8M H8MA H8MB CONECT P99 4 O15 O66 O77 O88 CONECT C9A 3 C9 N10 C5A CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HO33 1 O33 CONECT H4' 1 C4' CONECT HO4' 1 O4' xxCONECT HO44 1 O44 CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HO77 1 O77 CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M END HET VNR 81 HETNAM VNR 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonoo HETNAM 2 VNR xy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4 HETNAM 3 VNR -dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5 HETNAM 4 VNR -O-phosphono-D-ribitol FORMUL VNR C23 H35 N4 O16 P3 RESIDUE VNT 53 CONECT CBA 3 CAQ CBE CLC CONECT CAQ 3 CBA CAZ H1 CONECT CAZ 3 CAQ CAI CLB CONECT CAI 3 CAZ CAN H2 CONECT CAN 3 CAI CBE H3 CONECT CBE 3 CBA CAN CBH CONECT CBH 4 CBE CAR NAW H4 CONECT CAR 4 CBH NBI H5 H6 CONECT NBI 3 CAR NAT CAP CONECT NAT 2 NBI CAO CONECT CAO 3 NAT NAS H7 CONECT NAS 2 CAO CAP CONECT CAP 3 NBI NAS H8 CONECT NAW 3 CBH CAY H9 CONECT CAY 3 NAW OAA CBB CONECT OAA 1 CAY CONECT CBB 3 CAY CAJ CAK CONECT CAJ 3 CBB CAL H10 CONECT CAL 3 CAJ CBD H11 CONECT CAK 3 CBB CAM H12 CONECT CAM 3 CAK CBD H13 CONECT CBD 3 CAL CAM CBG CONECT CBG 3 CBD OAX NAV CONECT OAX 2 CBG CBF CONECT NAV 2 CBG NAU CONECT NAU 2 NAV CBF CONECT CBF 3 OAX NAU CBC CONECT CBC 3 CBF CAG CAH CONECT CAG 3 CBC CAE H14 CONECT CAE 3 CAG CAD H15 CONECT CAD 3 CAE CAF H16 CONECT CAF 3 CAD CAH H17 CONECT CAH 3 CBC CAF H18 CONECT CLC 1 CBA CONECT CLB 1 CAZ CONECT H1 1 CAQ CONECT H2 1 CAI CONECT H3 1 CAN CONECT H4 1 CBH CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAO CONECT H8 1 CAP CONECT H9 1 NAW CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAM CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAD CONECT H17 1 CAF CONECT H18 1 CAH END HET VNT 53 HETNAM VNT N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl HETNAM 2 VNT )ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide FORMUL VNT C25 H18 Cl2 N6 O2 RESIDUE VO1 36 CONECT C1 3 N2 S5 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 S5 H1 CONECT S5 2 C1 C4 CONECT C6 4 C3 H2 H3 H4 CONECT N7 3 C1 C8 H5 CONECT C8 3 N7 N9 C13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H9 H10 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C16 C20 H15 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 END HET VO1 36 HETNAM VO1 3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-am HETNAM 2 VO1 ine FORMUL VO1 C16 H15 N3 O1 S1 RESIDUE VO2 39 CONECT C1 3 N2 S5 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 S5 H1 CONECT S5 2 C1 C4 CONECT C6 4 C3 H2 H3 H4 CONECT N7 3 C1 C8 H5 CONECT C8 3 N7 N9 C13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H6 CONECT C11 3 C10 C12 C28 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H8 H9 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C16 C20 H14 CONECT C28 4 C11 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET VO2 39 HETNAM VO2 3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyr HETNAM 2 VO2 idin-2-amine FORMUL VO2 C17 H17 N3 O1 S1 RESIDUE VO3 17 CONECT V1 4 O0 O1 O30 O3 CONECT O0 1 V1 CONECT O1 1 V1 CONECT O30 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 4 O5 O6 O7 O8 CONECT O5 1 V3 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT V4 4 O8 O10 O11 O00 CONECT O8 2 V3 V4 CONECT O10 1 V4 CONECT O11 1 V4 CONECT O00 1 V4 END HET VO3 17 HETNAM VO3 TETRAMETAVANADATE FORMUL VO3 O13 V4 6- RESIDUE VO4 5 CONECT V 4 O1 O2 O3 O4 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V CONECT O4 1 V END HET VO4 5 HETNAM VO4 VANADATE ION FORMUL VO4 O4 V1 3- RESIDUE VOL 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG1 HG2 HG3 CONECT CG2 4 CB H21 H22 H23 CONECT CH2 4 CA OH HH1 HH2 CONECT OH 2 CH2 HH CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT HH1 1 CH2 CONECT HH2 1 CH2 CONECT HH 1 OH END HET VOL 20 HETNAM VOL L-VALINOL FORMUL VOL C5 H13 N1 O1 RESIDUE VOR 39 CONECT F1 1 C16 CONECT F2 1 C18 CONECT F3 1 C22 CONECT O4 2 C10 HO4 CONECT N5 3 N7 C12 C21 CONECT N6 2 C15 C24 CONECT N7 2 N5 C25 CONECT N8 2 C21 C25 CONECT N9 2 C23 C24 CONECT C10 4 O4 C11 C12 C13 CONECT C11 4 C10 C14 C15 H11 CONECT C12 4 N5 C10 H12 H12A CONECT C13 3 C10 C16 C17 CONECT C14 4 C11 H14 H14A H14B CONECT C15 3 N6 C11 C18 CONECT C16 3 F1 C13 C19 CONECT C17 3 C13 C20 H17 CONECT C18 3 F2 C15 C23 CONECT C19 3 C16 C22 H19 CONECT C20 3 C17 C22 H20 CONECT C21 3 N5 N8 H21 CONECT C22 3 F3 C19 C20 CONECT C23 3 N9 C18 H23 CONECT C24 3 N6 N9 H24 CONECT C25 3 N7 N8 H25 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET VOR 39 HETNAM VOR (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-y HETNAM 2 VOR l)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol FORMUL VOR C16 H14 F3 N5 O1 RESIDUE VPF 66 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N CONECT O3 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O4 N2 CONECT O4 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT O2P 2 P HOP2 CONECT P 4 O2P O1P CA2 OGG CONECT O1P 1 P CONECT CA2 4 P CB2 N2 HA2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 3 CB2 CD2 CD1 CONECT CD2 3 CG3 CE2 HD21 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG3 CE1 HD1 CONECT N2 3 C5 CA2 HN2 CONECT OGG 2 P H1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD xxCONECT HOP2 1 O2P CONECT HA2 1 CA2 CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HD21 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HN2 1 N2 CONECT H1 1 OGG END HET VPF 66 HETNAM VPF N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosp HETNAM 2 VPF honoethyl]-L-prolinamide FORMUL VPF C22 H32 N3 O8 P1 RESIDUE VPP 66 CONECT S 2 C17 C19 CONECT O01 2 C01 H1 CONECT O02 1 C04 CONECT O03 2 C04 H2 CONECT O06 1 C21 CONECT O04 1 C06 CONECT O05 1 C11 CONECT O 1 C14 CONECT N02 3 C17 C18 H3 CONECT N03 3 C20 C21 H5 CONECT N04 3 CA C06 H6 CONECT N01 3 C06 C09 C11 CONECT N 3 C10 C14 C15 CONECT C17 4 S N02 C20 H7 CONECT C19 4 S C18 C02 C03 CONECT C18 4 N02 C19 C04 H8 CONECT C20 4 N03 C17 C01 H9 CONECT C01 3 O01 C20 O07 CONECT C02 4 C19 H10 H11 H12 CONECT C03 4 C19 H13 H14 H15 CONECT C04 3 O02 O03 C18 CONECT C21 3 O06 N03 CA CONECT CA 4 N04 C21 C05 H16 CONECT C05 3 CA C07 C08 CONECT C06 3 O04 N04 N01 CONECT C07 3 C05 C12 H17 CONECT C08 3 C05 C13 H18 CONECT C09 4 N01 C10 H19 H20 CONECT C10 4 N C09 H21 H22 CONECT C11 3 O05 N01 C14 CONECT C12 3 C07 C16 H23 CONECT C13 3 C08 C16 H24 CONECT C14 3 O N C11 CONECT C15 4 N C H25 H26 CONECT C16 3 C12 C13 H27 CONECT C 4 C15 H28 H29 H30 CONECT O07 1 C01 CONECT H1 1 O01 CONECT H2 1 O03 CONECT H3 1 N02 CONECT H5 1 N03 CONECT H6 1 N04 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C20 CONECT H10 1 C02 CONECT H11 1 C02 CONECT H12 1 C02 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 C03 CONECT H16 1 CA CONECT H17 1 C07 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET VPP 66 HETSYN VPP (5S)-Penicilloic Acid HETNAM VPP (2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe HETNAM 2 VPP razin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl] HETNAM 3 VPP -5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL VPP C23 H29 N5 O8 S1 RESIDUE VPR 27 CONECT C5 4 C4 H51 H52 H53 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C3A C1 H2 CONECT C3A 4 C2 C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A H5A1 H5A2 H5A3 CONECT C1 3 C2 N O CONECT N 3 C1 HN1 HN2 CONECT O 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HN1 1 N CONECT HN2 1 N END HET VPR 27 HETSYN VPR VALPROMIDE HETNAM VPR 2-PROPYLPENTANAMIDE FORMUL VPR C8 H17 N1 O1 RESIDUE VPU 53 CONECT C3 4 C2 H3 H3A H3B CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 CAH H1 H1A CONECT CAH 4 C1 CAG HAH HAHA CONECT CAG 3 CAH OAN NAI CONECT OAN 1 CAG CONECT NAI 3 CAG CAB HNAI CONECT CAB 4 NAI CAC CAA HAB CONECT CAC 4 CAB OAJ CAD HAC CONECT OAJ 2 CAC HOAJ CONECT CAD 4 CAC OAK CAE HAD CONECT OAK 2 CAD HOAK CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF HAFA CONECT OAM 2 CAF HOAM CONECT OAL 2 CAE CAA CONECT CAA 3 CAB OAL NAY CONECT NAY 2 CAA OAQ CONECT OAQ 2 NAY CAP CONECT CAP 3 OAQ OAR NAO CONECT OAR 1 CAP CONECT NAO 3 CAP CAS HNAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HOAJ 1 OAJ CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HOAM 1 OAM CONECT HNAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET VPU 53 HETSYN VPU N-Valeryl-PUGNAc HETNAM VPU [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pent HETNAM 2 VPU anoylamino)oxan-2-ylidene]amino] N-phenylcarbamate FORMUL VPU C18 H25 N3 O7 RESIDUE VPX 69 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 4 CAA OAV H4 H5 CONECT OAV 2 CAO CAX CONECT CAX 3 OAV OAC NAU CONECT OAC 1 CAX CONECT NAU 3 CAX CBE H6 CONECT CBE 4 NAU CAR CAP H7 CONECT CAR 4 CBE CBG H8 H9 CONECT CAP 4 CBE CAQ H10 H11 CONECT CAQ 4 CAP CBI H12 H13 CONECT CBI 4 CAQ CBG CBF H14 CONECT CBG 4 CAR CBI CAS H15 CONECT CAS 4 CBG CBH H16 H17 CONECT CBH 4 CAS CAY CBJ H18 CONECT CAY 3 CBH OAD OAW CONECT OAD 1 CAY CONECT OAW 2 CAY CBD CONECT CBD 4 OAW CAB CBJ H19 CONECT CAB 4 CBD H20 H21 H22 CONECT CBJ 4 CBH CBD CBF H23 CONECT CBF 4 CBI CBJ CAG H24 CONECT CAG 3 CBF CAF H25 CONECT CAF 3 CAG CBA H27 CONECT CBA 3 CAF CAK NAT CONECT CAK 3 CBA CAL H29 CONECT CAL 3 CAK CBB H30 CONECT NAT 2 CBA CAM CONECT CAM 3 NAT CBB H31 CONECT CBB 3 CAL CAM CBC CONECT CBC 3 CBB CAN CAJ CONECT CAN 3 CBC CAZ H32 CONECT CAZ 3 CAN FAE CAI CONECT FAE 1 CAZ CONECT CAI 3 CAZ CAH H33 CONECT CAH 3 CAI CAJ H34 CONECT CAJ 3 CBC CAH H35 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAU CONECT H7 1 CBE CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CBI CONECT H15 1 CBG CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CBH CONECT H19 1 CBD CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CBJ CONECT H24 1 CBF CONECT H25 1 CAG CONECT H27 1 CAF CONECT H29 1 CAK CONECT H30 1 CAL CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAI CONECT H34 1 CAH CONECT H35 1 CAJ END HET VPX 69 HETSYN VPX vorapaxar HETNAM VPX ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluoro HETNAM 2 VPX phenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydron HETNAM 3 VPX aphtho[2,3-c]furan-6-yl]carbamate FORMUL VPX C29 H33 F1 N2 O4 RESIDUE VR 22 CONECT C4 4 C3 H41C H42C H43C CONECT C3 4 C4 C5 C2 H3 CONECT C5 4 C3 H51C H52C H53C CONECT C2 4 C3 O2 H21C H22C CONECT O2 2 C2 P1 CONECT P1 4 O2 C1 O1 O3 CONECT C1 4 P1 H11C H12C H13C CONECT O1 1 P1 CONECT O3 2 P1 H30 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 xxCONECT H30 1 O3 END HET VR 22 HETNAM VR 2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE FORMUL VR C5 H13 O3 P1 RESIDUE VR0 33 CONECT C1 4 NH3 H5 H4 H3 CONECT NH2 2 CZ HH22 CONECT O1 1 C6 CONECT O 1 C CONECT CG 4 CD CB HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT CB 4 CG CA HB2 HB3 CONECT NH3 3 C1 C6 HH33 CONECT NE 3 CD CZ HE CONECT NH1 3 CZ C6 HH11 CONECT N 3 CA H2 H CONECT CZ 3 NH2 NE NH1 CONECT C6 3 O1 NH3 NH1 CONECT C 3 O CA OXT CONECT CA 4 CB N C HA CONECT H5 1 C1 CONECT H4 1 C1 CONECT H3 1 C1 CONECT HH22 1 NH2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HB2 1 CB CONECT HB3 1 CB CONECT HH33 1 NH3 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT H2 1 N CONECT H 1 N CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HXT 1 OXT END HET VR0 33 HETNAM VR0 N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine FORMUL VR0 C8 H17 N5 O3 RESIDUE VR1 57 CONECT C1 3 C2 O5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C8 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C4 C9 H81 CONECT C9 3 C8 C10 S13 CONECT C10 3 C9 N11 O14 CONECT N11 2 C10 C12 CONECT C12 3 N11 S13 N15 CONECT S13 2 C9 C12 CONECT O14 1 C10 CONECT N15 3 C12 C16 HN15 CONECT C16 4 N15 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 S20 HN19 CONECT S20 4 N19 O28 O29 C30 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT F 1 C24 CONECT O28 1 S20 CONECT O29 1 S20 CONECT C30 3 S20 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C33 O37 O38 CONECT O37 1 N36 CONECT O38 1 N36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET VR1 57 HETNAM VR1 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5- HETNAM 2 VR1 DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[( HETNAM 3 VR1 4-NITROPHENYL)SULFONYL]ACETAMIDE FORMUL VR1 C24 H19 F1 N4 O7 S2 RESIDUE VRA 51 CONECT C1 3 C2 C6 F15 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I14 CONECT C6 3 C1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 N18 CONECT C10 3 C9 C11 O30 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F17 CONECT C13 3 C8 C12 F16 CONECT I14 1 C5 CONECT F15 1 C1 CONECT F16 1 C13 CONECT F17 1 C12 CONECT N18 3 C9 S19 HN18 CONECT S19 4 N18 O20 O21 C22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT C22 4 S19 C23 C24 C25 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT C25 4 C22 C26 H25 H25A CONECT C26 4 C25 C27 O29 H26 CONECT C27 4 C26 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT O29 2 C26 HO29 CONECT O30 2 C10 C31 CONECT C31 4 O30 H31 H31A H31B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT HN18 1 N18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET VRA 51 HETNAM VRA N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-meth HETNAM 2 VRA oxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulf HETNAM 3 VRA onamide FORMUL VRA C19 H20 F3 I1 N2 O5 S1 RESIDUE VRB 85 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 3 C02 C04 C09 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 H6 H7 H8 CONECT C06 3 C04 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 H9 CONECT C09 4 C03 N08 C10 H10 CONECT C10 4 C09 C11 H11 H12 CONECT C11 3 C10 C12 N38 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H14 H15 CONECT C14 3 C12 C15 C39 CONECT C15 3 C14 C16 N38 CONECT C16 4 C15 C17 H16 H17 CONECT C17 3 C16 C18 N26 CONECT C18 3 C17 C19 C24 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT C24 3 C18 C25 C37 CONECT C25 3 C24 N26 C27 CONECT N26 3 C17 C25 H23 CONECT C27 3 C25 C28 H24 CONECT C28 3 C27 N29 C33 CONECT N29 3 C28 C30 H421 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 3 C30 C33 C35 CONECT C33 3 C28 C32 C34 CONECT C34 4 C33 H26 H27 H28 CONECT C35 4 C32 C36 H29 H30 CONECT C36 4 C35 H31 H32 H33 CONECT C37 4 C24 H34 H35 H36 CONECT N38 3 C11 C15 H37 CONECT C39 4 C14 C40 H38 H39 CONECT C40 4 C39 C41 H40 H41 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 N08 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 O22 CONECT H23 1 N26 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C35 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 C36 CONECT H34 1 C37 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 N38 CONECT H38 1 C39 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 O42 CONECT H24 1 C27 CONECT H421 1 N29 END HET VRB 85 HETSYN VRB 3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrr HETSYN 2 VRB ol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanyl HETSYN 3 VRB idene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl HETSYN 4 VRB )-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3- HETSYN 5 VRB yl]propanoic acid HETNAM VRB Phycoviolobilin, blue light-absorbing form FORMUL VRB C33 H42 N4 O6 RESIDUE VRG 74 CONECT CBB 3 OAE CAB NAZ CONECT OAE 1 CBB CONECT CAB 4 CBB HAB HABA HABB CONECT CAA 4 NAW HAA HAAA HAAB CONECT NAD 2 CBD HNAD CONECT OAH 1 CBF CONECT OAJ 1 CBH CONECT CAR 4 CAS CAT HAR HARA CONECT CAS 4 CAR NAX HAS HASA CONECT CAT 4 CAR CBK HAT HATA CONECT NAW 3 CAA CBF HNAW CONECT NAX 3 CAS CBD HNAX CONECT NAY 3 CBD CBF HNAY CONECT NAZ 3 CBB CBK HNAZ CONECT CBD 3 NAD NAX NAY CONECT CBF 3 OAH NAW NAY CONECT CBH 3 OAJ CBK NBM CONECT CBK 4 CAT NAZ CBH HBK CONECT CAC 4 NBM HAC HACA HACB CONECT NBM 3 CBH CAC CBL CONECT CBL 4 NBM CBG CAV HBL CONECT CBG 3 CBL OAI N CONECT OAI 1 CBG CONECT CAV 4 CBL CBI HAV HAVA CONECT CBI 3 CAV CAQ CAP CONECT CAQ 3 CBI CAO HAQ CONECT CAO 3 CAQ CAM HAO CONECT CAM 3 CAO CAN HAM CONECT CAN 3 CAM CAP HAN CONECT CAP 3 CBI CAN HAP CONECT N 3 CBG CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT OXT 2 C HOXT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAD 1 NAD CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ CONECT HBK 1 CBK CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBL 1 CBL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD2 1 OD2 CONECT HOXT 1 OXT END HET VRG 74 HETNAM VRG N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-o HETNAM 2 VRG rnithyl-N-methyl-L-phenylalanyl-L-aspartic acid FORMUL VRG C24 H35 N7 O8 RESIDUE VRO 35 CONECT OAB 1 CAO CONECT CAO 3 OAB OAE CAR CONECT OAE 2 CAO H1 CONECT CAR 3 CAO NAL CAS CONECT NAL 3 CAR CAT H15 CONECT CAT 3 NAL OAC NAM CONECT OAC 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAD CAS CONECT OAD 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAF CAG CONECT CAF 3 CAP CAH H8 CONECT CAH 3 CAF CAQ H9 CONECT CAQ 3 CAH OAN CAI CONECT OAN 2 CAQ CAA CONECT CAA 4 OAN H10 H11 H12 CONECT CAI 3 CAQ CAG H13 CONECT CAG 3 CAP CAI H14 CONECT H1 1 OAE CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAI CONECT H14 1 CAG CONECT H15 1 NAL END HET VRO 35 HETNAM VRO 5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 VRO ropyrimidine-4-carboxylic acid FORMUL VRO C14 H14 N2 O5 RESIDUE VRV 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O22 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR23 CONECT C7 3 C4 N8 C12 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O21 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 2 C10 N20 CONECT N20 1 C19 CONECT O21 1 C9 CONECT O22 2 C3 HO22 CONECT BR23 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO22 1 O22 END HET VRV 34 HETNAM VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROP HETNAM 2 VRV YRIDINE-3-CARBONITRILE FORMUL VRV C18 H11 Br1 N2 O2 RESIDUE VRX 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT F 1 C3 CONECT C8 4 C6 C9 N12 H8 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 S14 N17 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C19 CONECT C16 3 C15 N17 O18 CONECT N17 2 C13 C16 CONECT O18 1 C16 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C25 CONECT O24 2 C20 C23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H12 1 N12 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET VRX 41 HETNAM VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DI HETNAM 2 VRX HYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACI HETNAM 3 VRX D FORMUL VRX C18 H15 F1 N2 O4 S1 RESIDUE VRZ 58 CONECT CAP 4 CAN CBE H1 H2 CONECT CAN 4 CAP CAO H3 H4 CONECT CAO 4 CAN CAQ H5 H6 CONECT CAQ 4 CAO CBE H7 H8 CONECT CBE 4 CAP CAQ NBF H9 CONECT NBF 3 CBE CAM C4 CONECT CAM 3 NBF CBB H10 CONECT C4 3 NBF N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAA C5 CONECT NAA 3 C6 H12 H13 CONECT C5 3 C4 C6 CBB CONECT CBB 3 CAM C5 CAZ CONECT CAZ 3 CBB CAK CAJ CONECT CAK 3 CAZ CAI H14 CONECT CAI 3 CAK CAY H15 CONECT CAJ 3 CAZ CAH H16 CONECT CAH 3 CAJ CAY H17 CONECT CAY 3 CAI CAH NAV CONECT NAV 3 CAY CAW H18 CONECT CAW 3 NAV OAB NAU CONECT OAB 1 CAW CONECT NAU 3 CAW CAR H25 CONECT CAR 4 NAU CAX H19 H26 CONECT CAX 3 CAR CAF CAG CONECT CAF 3 CAX CAD H20 CONECT CAD 3 CAF CAC H21 CONECT CAC 3 CAD CAE H22 CONECT CAE 3 CAC CAG H23 CONECT CAG 3 CAX CAE H24 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CBE CONECT H10 1 CAM CONECT H11 1 C2 CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAK CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 NAV CONECT H19 1 CAR CONECT H20 1 CAF CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 CAE CONECT H24 1 CAG CONECT H25 1 NAU CONECT H26 1 CAR END HET VRZ 58 HETNAM VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 VRZ 5-yl)phenyl]-3-benzylurea FORMUL VRZ C25 H26 N6 O1 RESIDUE VS0 53 CONECT O30 1 C19 CONECT C19 3 O30 C15 N29 CONECT C15 3 C19 C6 C7 CONECT C6 3 C15 C2 H1 CONECT C2 3 C6 C1 H2 CONECT C1 3 C2 C3 H3 CONECT C3 3 C1 C7 H4 CONECT C7 3 C15 C3 H5 CONECT N29 3 C19 C16 H6 CONECT C16 3 N29 C8 C9 CONECT C8 3 C16 C4 H7 CONECT C4 3 C8 C13 H8 CONECT C13 3 C4 C5 C14 CONECT C5 3 C13 C9 H9 CONECT C9 3 C16 C5 H10 CONECT C14 3 C13 C12 C10 CONECT C12 3 C14 C18 C17 CONECT C18 3 C12 N28 N26 CONECT N28 3 C18 H11 H12 CONECT N26 2 C18 C11 CONECT C11 3 N26 N25 H13 CONECT N25 2 C11 C17 CONECT C17 3 C12 N25 N27 CONECT N27 3 C17 C10 C24 CONECT C10 3 C14 N27 H14 CONECT C24 4 N27 C23 C22 H15 CONECT C23 4 C24 C21 H16 H17 CONECT C21 4 C23 C20 H18 H19 CONECT C20 4 C21 C22 H20 H21 CONECT C22 4 C24 C20 H22 H23 CONECT H1 1 C6 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C7 CONECT H6 1 N29 CONECT H7 1 C8 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C9 CONECT H11 1 N28 CONECT H12 1 N28 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C24 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 END HET VS0 53 HETNAM VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 VS0 5-yl)phenyl]benzamide FORMUL VS0 C24 H23 N5 O1 RESIDUE VS1 77 CONECT N1 3 C3 C2 H1 CONECT C3 4 N1 C12 C11 H31 CONECT C12 4 C3 C14 H121 H122 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C11 3 C3 N20 O13 CONECT N20 3 C11 C21 H2 CONECT C21 4 N20 C23 C22 H211 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C29 C33 H341 CONECT C25 4 S26 C22 H251 H252 CONECT S26 4 C25 C35 O36 O35 CONECT C35 3 S26 C36 C40 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H372 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C35 C39 H401 CONECT O36 1 S26 CONECT O35 1 S26 CONECT O13 1 C11 CONECT C2 3 N1 O10 N4 CONECT O10 1 C2 CONECT N4 3 C2 C5 C9 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 N4 C8 H91 H92 CONECT C22 4 C21 C25 H221 H222 CONECT H1 1 N1 CONECT H31 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H2 1 N20 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H221 1 C22 CONECT H222 1 C22 END HET VS1 77 HETNAM VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]- HETNAM 2 VS1 5- PHENYL-PENTANE-1-SULFONYLBENZENE FORMUL VS1 C31 H37 N3 O5 S1 RESIDUE VS2 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 O4 O5 C29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C29 4 S1 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT C27 4 C18 C28 H271 H272 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS2 81 HETNAM VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL HETNAM 2 VS2 -PENTANE-1-SULFONYLMETHYLBENZENE FORMUL VS2 C35 H38 N2 O5 S1 RESIDUE VS3 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 O4 O5 O29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT O29 2 S1 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 N3 C34 CONECT N3 3 C33 O8 O9 CONECT O8 1 N3 CONECT O9 1 N3 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT C27 4 C18 C28 H271 H272 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS3 81 HETNAM VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL HETNAM 2 VS3 -PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER FORMUL VS3 C34 H35 N3 O8 S1 RESIDUE VS4 87 CONECT C8 3 N3 O2 N1 CONECT N3 3 C8 C39 C48 CONECT C39 4 N3 C40 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT N4 3 C40 C33 C49 CONECT C33 4 N4 H331 H332 H333 CONECT C49 4 N4 C48 H491 H492 CONECT C48 4 N3 C49 H481 H482 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 N5 O4 O5 CONECT N5 3 S1 O6 HN51 CONECT O6 2 N5 C34 CONECT C34 4 O6 C41 H341 H342 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C43 C45 H441 CONECT C45 3 C44 C46 H451 CONECT C46 3 C41 C45 H461 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C27 4 C18 C28 H271 H272 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN51 1 N5 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H461 1 C46 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS4 87 HETNAM VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AM HETNAM 2 VS4 INO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE FORMUL VS4 C33 H43 N5 O5 S1 RESIDUE VSA 55 CONECT CAP 4 CAN CBD H1 H2 CONECT CAN 4 CAP CAO H3 H4 CONECT CAO 4 CAN CAQ H5 H6 CONECT CAQ 4 CAO CBD H7 H8 CONECT CBD 4 CAP CAQ NBE H9 CONECT NBE 3 CBD CAM C4 CONECT CAM 3 NBE CBA H10 CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAA C5 CONECT NAA 3 C6 H12 H13 CONECT C5 3 C4 C6 CBA CONECT CBA 3 CAM C5 CAY CONECT CAY 3 CBA CAK CAJ CONECT CAK 3 CAY CAI H14 CONECT CAI 3 CAK CAX H15 CONECT CAJ 3 CAY CAH H16 CONECT CAH 3 CAJ CAX H17 CONECT CAX 3 CAI CAH NAU CONECT NAU 3 CAX CAV H18 CONECT CAV 3 NAU OAB NAT CONECT OAB 1 CAV CONECT NAT 3 CAV CAW H19 CONECT CAW 3 NAT CAF CAG CONECT CAF 3 CAW CAD H20 CONECT CAD 3 CAF CAC H21 CONECT CAC 3 CAD CAE H22 CONECT CAE 3 CAC CAG H23 CONECT CAG 3 CAW CAE H24 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CBD CONECT H10 1 CAM CONECT H11 1 C2 CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAK CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 NAU CONECT H19 1 NAT CONECT H20 1 CAF CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 CAE CONECT H24 1 CAG END HET VSA 55 HETNAM VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 VSA 5-yl)phenyl]-3-phenylurea FORMUL VSA C24 H24 N6 O1 RESIDUE VSB 70 CONECT CAX 4 CAY NAW H1 H35 CONECT CAY 4 CAX NAZ H2 H3 CONECT NAZ 3 CAY CBC CBA CONECT CBC 4 NAZ H5 H6 H7 CONECT CBA 4 NAZ CBB H8 H9 CONECT CBB 4 CBA NAW H10 H4 CONECT NAW 3 CAX CBB CAT CONECT CAT 4 NAW CAU CAS H11 CONECT CAU 4 CAT CAV H12 H36 CONECT CAV 4 CAU CAQ H13 H14 CONECT CAS 4 CAT CAR H15 H16 CONECT CAR 4 CAS CAQ H17 H18 CONECT CAQ 4 CAV CAR NAG H19 CONECT NAG 3 CAQ CAH C4 CONECT CAH 3 NAG CAI H20 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAK C5 CONECT NAK 3 C6 H23 H24 CONECT C5 3 C4 C6 CAI CONECT CAI 3 CAH C5 CAJ CONECT CAJ 3 CAI CAP CAL CONECT CAP 3 CAJ CAO H26 CONECT CAO 3 CAP CAN H27 CONECT CAL 3 CAJ CAM H28 CONECT CAM 3 CAL CAN H29 CONECT CAN 3 CAO CAM OBD CONECT OBD 2 CAN CBE CONECT CBE 3 OBD CBF CBJ CONECT CBF 3 CBE CBG H30 CONECT CBG 3 CBF CBH H31 CONECT CBH 3 CBG CBI H32 CONECT CBI 3 CBH CBJ H33 CONECT CBJ 3 CBE CBI H34 CONECT H1 1 CAX CONECT H2 1 CAY CONECT H3 1 CAY CONECT H5 1 CBC CONECT H6 1 CBC CONECT H7 1 CBC CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 CBB CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 CAV CONECT H14 1 CAV CONECT H15 1 CAS CONECT H16 1 CAS CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAQ CONECT H20 1 CAH CONECT H22 1 C2 CONECT H23 1 NAK CONECT H24 1 NAK CONECT H26 1 CAP CONECT H27 1 CAO CONECT H28 1 CAL CONECT H29 1 CAM CONECT H30 1 CBF CONECT H31 1 CBG CONECT H32 1 CBH CONECT H33 1 CBI CONECT H34 1 CBJ CONECT H35 1 CAX CONECT H4 1 CBB CONECT H36 1 CAU END HET VSB 70 HETNAM VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-pheno HETNAM 2 VSB xyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL VSB C29 H34 N6 O1 RESIDUE VSC 79 CONECT C22 3 O23 O24 N21 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H311 CONECT C30 3 C31 C29 H301 CONECT C29 3 C30 C28 H291 CONECT C28 3 C29 C27 H281 CONECT C27 3 C26 C28 H271 CONECT N21 3 C22 C13 H21 CONECT C13 4 N21 C11 C14 H131 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C20 3 C15 C19 H201 CONECT C17 3 C16 C18 H171 CONECT C19 3 C20 C18 H191 CONECT C18 3 C17 C19 H181 CONECT C1 4 C9 C2 H11 H12 CONECT C9 4 C1 C32 N10 H91 CONECT C32 4 C9 C33 H321 H322 CONECT C33 4 C32 S34 H331 H332 CONECT S34 4 C33 O37 O36 O35 CONECT O37 1 S34 CONECT O36 1 S34 CONECT O35 2 S34 C36 CONECT N10 3 C11 C9 H10 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C36 3 O35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H301 1 C30 CONECT H291 1 C29 CONECT H281 1 C28 CONECT H271 1 C27 CONECT H21 1 N21 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H201 1 C20 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H91 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H10 1 N10 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET VSC 79 HETSYN VSC WRR-204 HETNAM VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENY HETNAM 2 VSC L-PENTANE-1-SULFONIC ACID PHENYL ESTER FORMUL VSC C34 H36 N2 O6 S1 RESIDUE VSE 70 CONECT NAK 3 C6 H1 H2 CONECT C6 3 NAK C5 N1 CONECT C5 3 C6 CAI C4 CONECT CAI 3 C5 CAJ CAH CONECT CAJ 3 CAI CAL CAP CONECT CAL 3 CAJ CAM H3 CONECT CAM 3 CAL CAN H4 CONECT CAN 3 CAM OBD CAO CONECT OBD 2 CAN CBE CONECT CBE 3 OBD CBF CBJ CONECT CBF 3 CBE CBG H5 CONECT CBG 3 CBF CBH H6 CONECT CBH 3 CBG CBI H7 CONECT CBI 3 CBH CBJ H8 CONECT CBJ 3 CBE CBI H9 CONECT CAO 3 CAN CAP H10 CONECT CAP 3 CAJ CAO H11 CONECT CAH 3 CAI NAG H12 CONECT NAG 3 CAH C4 CAQ CONECT C4 3 C5 NAG N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C6 C2 CONECT CAQ 4 NAG CAV CAR H14 CONECT CAV 4 CAQ CAU H15 H16 CONECT CAU 4 CAV CAT H17 H18 CONECT CAT 4 CAU CAS NAW H19 CONECT CAS 4 CAT CAR H20 H21 CONECT CAR 4 CAQ CAS H22 H23 CONECT NAW 3 CAT CAX CBB CONECT CAX 4 NAW CAY H25 H26 CONECT CAY 4 CAX NAZ H27 H28 CONECT NAZ 3 CAY CBC CBA CONECT CBC 4 NAZ H30 H31 H32 CONECT CBA 4 NAZ CBB H33 H34 CONECT CBB 4 NAW CBA H35 H36 CONECT H1 1 NAK CONECT H2 1 NAK CONECT H3 1 CAL CONECT H4 1 CAM CONECT H5 1 CBF CONECT H6 1 CBG CONECT H7 1 CBH CONECT H8 1 CBI CONECT H9 1 CBJ CONECT H10 1 CAO CONECT H11 1 CAP CONECT H12 1 CAH CONECT H13 1 C2 CONECT H14 1 CAQ CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAU CONECT H18 1 CAU CONECT H19 1 CAT CONECT H20 1 CAS CONECT H21 1 CAS CONECT H22 1 CAR CONECT H23 1 CAR CONECT H25 1 CAX CONECT H26 1 CAX CONECT H27 1 CAY CONECT H28 1 CAY CONECT H30 1 CBC CONECT H31 1 CBC CONECT H32 1 CBC CONECT H33 1 CBA CONECT H34 1 CBA CONECT H35 1 CBB CONECT H36 1 CBB END HET VSE 70 HETNAM VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phe HETNAM 2 VSE noxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL VSE C29 H34 N6 O1 RESIDUE VSF 51 CONECT NAK 3 C6 H1 H2 CONECT C6 3 NAK N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C6 C4 CAI CONECT NAG 3 C4 CAQ CAH CONECT CAQ 4 NAG CAV CAR H4 CONECT CAV 4 CAQ CAU H5 H6 CONECT CAU 4 CAV OAT H7 H8 CONECT OAT 2 CAU CAS CONECT CAS 4 OAT CAR H9 H10 CONECT CAR 4 CAQ CAS H11 H12 CONECT CAH 3 NAG CAI H13 CONECT CAI 3 C5 CAH CAJ CONECT CAJ 3 CAI CAL CAP CONECT CAL 3 CAJ CAM H14 CONECT CAM 3 CAL CAN H15 CONECT CAN 3 CAM CAO OBD CONECT CAO 3 CAN CAP H16 CONECT CAP 3 CAJ CAO H17 CONECT OBD 2 CAN CBE CONECT CBE 3 OBD CBJ CBF CONECT CBJ 3 CBE CBI H18 CONECT CBI 3 CBJ CBH H19 CONECT CBH 3 CBI CBG H20 CONECT CBG 3 CBH CBF H21 CONECT CBF 3 CBE CBG H22 CONECT H1 1 NAK CONECT H2 1 NAK CONECT H3 1 C2 CONECT H4 1 CAQ CONECT H5 1 CAV CONECT H6 1 CAV CONECT H7 1 CAU CONECT H8 1 CAU CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAH CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAP CONECT H18 1 CBJ CONECT H19 1 CBI CONECT H20 1 CBH CONECT H21 1 CBG CONECT H22 1 CBF END HET VSF 51 HETNAM VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyr HETNAM 2 VSF rolo[2,3-d]pyrimidin-4-amine FORMUL VSF C23 H22 N4 O2 RESIDUE VSG 55 CONECT CAR 4 CAS CAQ H1 H2 CONECT CAS 4 CAR NAT H3 H4 CONECT NAT 3 CAS CAW CAU CONECT CAW 4 NAT H6 H7 H8 CONECT CAU 4 NAT CAV H9 H10 CONECT CAV 4 CAU CAQ H11 H12 CONECT CAQ 4 CAR CAV NAG H13 CONECT NAG 3 CAQ CAH C4 CONECT CAH 3 NAG CAI H14 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H15 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAK C5 CONECT NAK 3 C6 H16 H17 CONECT C5 3 C4 C6 CAI CONECT CAI 3 CAH C5 CAJ CONECT CAJ 3 CAI CAP CAL CONECT CAP 3 CAJ CAO H18 CONECT CAO 3 CAP CAN H19 CONECT CAL 3 CAJ CAM H20 CONECT CAM 3 CAL CAN H21 CONECT CAN 3 CAO CAM OAX CONECT OAX 2 CAN CAY CONECT CAY 3 OAX CAZ CBD CONECT CAZ 3 CAY CBA H22 CONECT CBA 3 CAZ CBB H23 CONECT CBB 3 CBA CBC H24 CONECT CBC 3 CBB CBD H25 CONECT CBD 3 CAY CBC H26 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAS CONECT H4 1 CAS CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAW CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAV CONECT H12 1 CAV CONECT H13 1 CAQ CONECT H14 1 CAH CONECT H15 1 C2 CONECT H16 1 NAK CONECT H17 1 NAK CONECT H18 1 CAP CONECT H19 1 CAO CONECT H20 1 CAL CONECT H21 1 CAM CONECT H22 1 CAZ CONECT H23 1 CBA CONECT H24 1 CBB CONECT H25 1 CBC CONECT H26 1 CBD END HET VSG 55 HETNAM VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrro HETNAM 2 VSG lo[2,3-d]pyrimidin-4-amine FORMUL VSG C24 H25 N5 O1 RESIDUE VSH 55 CONECT O27 1 C12 CONECT C12 3 O27 O29 N26 CONECT O29 2 C12 C20 CONECT C20 4 O29 C17 C16 C15 CONECT C17 4 C20 H1 H2 H3 CONECT C16 4 C20 H4 H5 H6 CONECT C15 4 C20 H7 H8 H9 CONECT N26 3 C12 C7 H10 CONECT C7 3 N26 C2 C8 CONECT C2 3 C7 C1 H11 CONECT C8 3 C7 O28 C3 CONECT O28 2 C8 C18 CONECT C18 4 O28 H12 H13 H14 CONECT C3 3 C8 C6 H15 CONECT C6 3 C3 C1 C9 CONECT C1 3 C2 C6 H16 CONECT C9 3 C6 N23 C5 CONECT N23 2 C9 N24 CONECT N24 3 N23 C19 C10 CONECT C19 4 N24 C14 C13 H17 CONECT C14 4 C19 H18 H19 H20 CONECT C13 4 C19 H21 H22 H23 CONECT C10 3 N24 N21 C5 CONECT N21 2 C10 C4 CONECT C5 3 C9 C10 C11 CONECT C11 3 C5 N25 N22 CONECT N25 3 C11 H24 H25 CONECT N22 2 C11 C4 CONECT C4 3 N21 N22 H26 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N26 CONECT H11 1 C2 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C3 CONECT H16 1 C1 CONECT H17 1 C19 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 N25 CONECT H25 1 N25 CONECT H26 1 C4 END HET VSH 55 HETNAM VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4- HETNAM 2 VSH d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate FORMUL VSH C20 H26 N6 O3 RESIDUE VSI 49 CONECT CBB 4 CBA H1 H2 H3 CONECT CBA 3 CBB OBC NAZ CONECT OBC 1 CBA CONECT NAZ 3 CBA CAU H4 CONECT CAU 3 NAZ CAV CAT CONECT CAV 3 CAU CLX CAW CONECT CLX 1 CAV CONECT CAW 3 CAV CAR H5 CONECT CAT 3 CAU CLY CAS CONECT CLY 1 CAT CONECT CAS 3 CAT CAR H6 CONECT CAR 3 CAW CAS CAQ CONECT CAQ 4 CAR NAO H7 H8 CONECT NAO 3 CAQ CAN H9 CONECT CAN 3 NAO NAP NAL CONECT NAP 2 CAN H10 CONECT NAL 3 CAN C H11 CONECT C 3 NAL O CA CONECT O 1 C CONECT CA 4 C N H12 H13 CONECT N 3 CA CAD CAH CONECT CAD 3 N CAC CAE CONECT CAC 3 CAD CAB H14 CONECT CAB 3 CAC CBD CAA CONECT CBD 2 CAB NBE CONECT NBE 1 CBD CONECT CAA 3 CAB CAF H15 CONECT CAF 3 CAA CAE H16 CONECT CAE 3 CAD CAF CAI CONECT CAI 3 CAE CAH H17 CONECT CAH 3 N CAI H18 CONECT H1 1 CBB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 NAZ CONECT H5 1 CAW CONECT H6 1 CAS CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 NAO CONECT H10 1 NAP CONECT H11 1 NAL CONECT H12 1 CA CONECT H13 1 CA CONECT H14 1 CAC CONECT H15 1 CAA CONECT H16 1 CAF CONECT H17 1 CAI CONECT H18 1 CAH END HET VSI 49 HETNAM VSI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl} HETNAM 2 VSI -2-(6-cyano-1H-indol-1-yl)acetamide FORMUL VSI C21 H18 Cl2 N6 O2 RESIDUE VSO 10 CONECT O1 2 S2 HO1 CONECT S2 4 O1 C3 O8 O9 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 H41 H42 CONECT O8 1 S2 CONECT O9 1 S2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET VSO 10 HETNAM VSO VINYLSULPHONIC ACID FORMUL VSO C2 H4 O3 S1 RESIDUE VSP 48 CONECT C10 3 C11 C03 N09 CONECT C13 3 C12 C14 H13 CONECT C17 4 S16 C18 H17 H17A CONECT C21 3 C22 C14 H21 CONECT C22 3 C21 C23 H22 CONECT O20 1 S16 CONECT N01 3 C02 HN01 HN0A CONECT C11 4 C10 C12 H11 H11A CONECT C02 3 N01 C03 N26 CONECT C12 3 C13 C11 C23 CONECT C03 3 C10 C02 C04 CONECT C23 3 C22 C12 H23 CONECT N24 2 C04 C25 CONECT C04 3 C03 N24 N05 CONECT C14 3 C13 C21 N15 CONECT N05 3 C04 C06 N09 CONECT N15 3 C14 S16 HN15 CONECT C25 3 N24 N26 H25 CONECT N26 2 C02 C25 CONECT C06 4 N05 C07 C08 H06 CONECT S16 4 C17 O20 N15 O19 CONECT C07 4 C06 H07 H07A H07B CONECT C08 4 C06 H08 H08A H08B CONECT C18 4 C17 H18 H18A H18B CONECT N09 2 C10 N05 CONECT O19 1 S16 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H23 1 C23 CONECT HN15 1 N15 CONECT H25 1 C25 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET VSP 48 HETNAM VSP N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimi HETNAM 2 VSP din-3-yl]methyl}phenyl)ethanesulfonamide FORMUL VSP C17 H22 N6 O2 S1 RESIDUE VSV 55 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 1 C CONECT O 2 C H CONECT N 3 CAU CA HB CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO NAY HAN1 HAN2 CONECT NAY 3 CAN CAA HAY CONECT CAA 3 NAY CAC CAB CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG NAX OBH CONECT NAX 3 CAL CAK HAX CONECT CA 4 CB C N HA CONECT CAK 3 CAI NAX OBE CONECT OBE 1 CAK CONECT OBH 1 CAL CONECT HE1 1 OE1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 O CONECT HB 1 N CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAX 1 NAX END HET VSV 55 HETNAM VSV N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)ME HETNAM 2 VSV THYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC AC HETNAM 3 VSV ID FORMUL VSV C23 H21 N3 O7 S1 RESIDUE VTI 48 CONECT CAA 4 CAT H1 H2 H3 CONECT CAT 3 CAA OAC NAS CONECT OAC 1 CAT CONECT NAS 3 CAT CAZ H4 CONECT CAZ 3 NAS CAY CAX CONECT CAY 3 CAZ CAN CLF CONECT CAN 3 CAY CAW H5 CONECT CLF 1 CAY CONECT CAX 3 CAZ CLE CAM CONECT CLE 1 CAX CONECT CAM 3 CAX CAW H6 CONECT CAW 3 CAN CAM CAO CONECT CAO 4 CAW NAQ H7 H8 CONECT NAQ 3 CAO CAU H9 CONECT CAU 3 NAQ NAB NAR CONECT NAB 2 CAU H10 CONECT NAR 3 CAU C H11 CONECT C 3 NAR O CA CONECT O 1 C CONECT CA 4 C N H12 H13 CONECT N 3 CA CBB CAL CONECT CBB 3 N CAJ CBA CONECT CAJ 3 CBB CAH H14 CONECT CAH 3 CAJ CAG H15 CONECT CAG 3 CAH CAI H16 CONECT CAI 3 CAG CBA H17 CONECT CBA 3 CBB CAI CAK CONECT CAK 3 CBA CAL H18 CONECT CAL 3 N CAK H19 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAS CONECT H5 1 CAN CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 NAQ CONECT H10 1 NAB CONECT H11 1 NAR CONECT H12 1 CA CONECT H13 1 CA CONECT H14 1 CAJ CONECT H15 1 CAH CONECT H16 1 CAG CONECT H17 1 CAI CONECT H18 1 CAK CONECT H19 1 CAL END HET VTI 48 HETNAM VTI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl} HETNAM 2 VTI -2-(1H-indol-1-yl)acetamide FORMUL VTI C20 H19 Cl2 N5 O2 RESIDUE VTP 117 CONECT C 4 O C1 H HA CONECT O 2 C P CONECT P 4 O O1 O5 O6 CONECT C1 3 C C2 H1 CONECT O1 2 P P1 CONECT P1 4 O1 O2 O3 O4 CONECT C2 3 C1 C3 C4 CONECT O2 2 P1 HO2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 P1 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 P1 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 P CONECT C6 3 C5 C7 H6 CONECT O6 2 P HO6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C39 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C38 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 H37 H37A H37B CONECT C38 4 C31 H38 H38A H38B CONECT C39 4 C27 H39 H39A H39B CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 xxCONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 xxCONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 xxCONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET VTP 117 HETNAM VTP (2Z,6Z,10Z,14Z,18Z,22E,26E)-3,7,11,15,19,23,27,31-octam HETNAM 2 VTP ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trih HETNAM 3 VTP ydrogen diphosphate FORMUL VTP C40 H68 O7 P2 RESIDUE VTQ 82 CONECT O3 2 C9 H3 CONECT C9 4 O3 C14 C11 C15 CONECT C14 4 C9 H141 H142 H143 CONECT C11 4 C9 C10 H111 H112 CONECT C10 4 C11 C3 H101 H102 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C8 C7 CONECT C8 4 C2 H8C1 H8C2 H8C3 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C12 C6 CONECT C12 4 C5 H121 H122 H123 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 H131 H132 H133 CONECT C7 3 C2 C6 O2 CONECT O2 1 C7 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C1 C24 H23 CONECT C1 4 C23 H1C1 H1C2 H1C3 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H3 1 O3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VTQ 82 HETNAM VTQ RRR-ALPHA-TOCOPHERYLQUINONE FORMUL VTQ C29 H50 O3 RESIDUE VU2 34 CONECT C1 4 N2 C8 H11C H12C CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H7 CONECT C9 4 C10 O1 H91C H92C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 3 C1 H21N H22N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C7 C5 H6 CONECT O1 2 C9 C8 CONECT CL 1 C13 CONECT C8 4 C1 C5 O1 H8 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 END HET VU2 34 HETNAM VU2 (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE FORMUL VU2 C15 H16 Cl1 N1 O1 RESIDUE VU3 47 CONECT CAW 4 CAO CAP HAW1 HAW2 CONECT CAO 3 CAW NAQ C17 CONECT NAQ 3 CAO CAX HAQ CONECT CAX 3 NAQ CAN CAM CONECT CAN 3 CAX CAJ HAN CONECT CAJ 3 CAN CAF HAJ CONECT CAF 3 CAJ CAI HAF CONECT CAI 3 CAF CAM HAI CONECT CAM 3 CAX CAI C17 CONECT CAP 4 CAW N1 HAP1 HAP2 CONECT CAV 3 CAD CAU HAV CONECT CAD 3 CAV CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAE HAR CONECT CAE 3 CAR CAU HAE CONECT CAU 3 CAV CAE CAS CONECT CAS 4 CAU CAT CAK HAS CONECT CAT 4 CAS CAL HAT1 HAT2 CONECT CAK 4 CAS CAG HAK1 HAK2 CONECT CAG 4 CAK N1 HAG1 HAG2 CONECT CAL 4 CAT N1 HAL1 HAL2 CONECT C17 3 CAO CAM H17 CONECT N1 3 CAP CAG CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ 1 NAQ CONECT H17 1 C17 CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAV 1 CAV CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAE 1 CAE CONECT HAS 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET VU3 47 HETNAM VU3 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE FORMUL VU3 C21 H24 N2 RESIDUE VUP 30 CONECT C 3 C1 N C10 CONECT C1 3 C C2 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C6 C5 CONECT C6 4 N2 C7 H61C H62C CONECT C7 4 C6 H71C H72C H73C CONECT C5 3 N2 N1 C8 CONECT N1 2 C5 C3 CONECT C3 3 C2 N1 C4 CONECT C4 3 C3 N HA CONECT N 2 C C4 CONECT C8 3 C5 C9 N3 CONECT C9 3 C8 N5 N4 CONECT N5 3 C9 H51N H52N CONECT N4 2 C9 O CONECT O 2 N4 N3 CONECT C10 4 C H101 H102 H103 CONECT N3 2 C8 O CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT HA 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET VUP 30 HETNAM VUP 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-o HETNAM 2 VUP xadiazol-3-amine FORMUL VUP C11 H12 N6 O1 RESIDUE VVV 33 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O17 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O16 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C1 C12 CONECT C12 4 O11 H12 H12A H12B CONECT O13 2 C6 C14 CONECT C14 4 O13 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT O16 1 C9 CONECT O17 2 C4 C18 CONECT C18 4 O17 H18 H18A H18B CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET VVV 33 HETNAM VVV 5,6,8-trimethoxy-4-methylquinolin-2(1H)-one FORMUL VVV C13 H15 N1 O4 RESIDUE VWN 43 CONECT C1 3 N2 N8 C12 CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 O5 H41C H42C CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT N8 2 C1 C9 CONECT C9 3 N8 N10 C15 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C1 C11 H12 CONECT O13 1 C11 CONECT C14 3 C15 N16 N17 CONECT C15 4 C9 C14 H151 H152 CONECT N16 3 C14 C19 C24 CONECT N17 2 C14 C18 CONECT C18 3 N17 C19 C23 CONECT C19 3 N16 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 N16 H241 H242 H243 CONECT H12 1 C12 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H10 1 N10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET VWN 43 HETNAM VWN 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4 HETNAM 2 VWN -ylpyrimidin-4(3H)-one FORMUL VWN C17 H19 N5 O2 RESIDUE VWS 36 CONECT CL1 1 C5 CONECT C5 3 CL1 C4 C6 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 C1 H2 CONECT C6 3 C5 C2 H3 CONECT C2 3 C6 C1 H4 CONECT C1 3 C3 C2 S1 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C12 H5 CONECT C12 3 N1 C7 C11 CONECT C7 3 C12 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C11 3 C12 C10 H8 CONECT C10 3 C11 C13 C9 CONECT C13 3 C10 C15 C14 CONECT C15 3 C13 O4 O5 CONECT O4 1 C15 CONECT O5 2 C15 H9 CONECT C9 3 C8 C10 O3 CONECT O3 2 C9 C14 CONECT C14 3 C13 O3 C16 CONECT C16 4 C14 H10 H11 H12 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 O5 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 END HET VWS 36 HETNAM VWS 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofur HETNAM 2 VWS an-3-carboxylic acid FORMUL VWS C16 H12 Cl1 N1 O5 S1 RESIDUE VWW 60 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 CD1 CONECT CD1 4 SG CE HD2 HD3 CONECT CE 3 CD1 CZ1 CZ2 CONECT CZ1 3 CE CT1 HZ1 CONECT CZ2 3 CE CT2 HZ2 CONECT CT1 3 CZ1 CH HT1 CONECT CT2 3 CZ2 CH HT2 CONECT CH 3 CT1 CT2 HH CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 3 CA2 CG1 CG2 CONECT CG1 3 CB2 CD11 HG1 CONECT CD11 3 CG1 CE1 HD1 CONECT CE1 3CD11 CD2 HE CONECT CD2 3 CE1 CG2 HD21 CONECT CG2 3 CB2 CD2 HG21 CONECT C2 3 CA2 O2 OXT1 CONECT O2 1 C2 CONECT OXT1 2 C2 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HT1 1 CT1 CONECT HT2 1 CT2 CONECT HH 1 CH CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HG1 1 CG1 CONECT HD1 1CD11 CONECT HE 1 CE1 CONECT HD21 1 CD2 CONECT HG21 1 CG2 CONECT HXT1 1OXT1 END HET VWW 60 HETNAM VWW L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl] HETNAM 2 VWW -L-cysteinamide FORMUL VWW C23 H27 N3 O6 S1 RESIDUE VX 16 CONECT P1 4 O1 O2 C1 O3 CONECT O1 1 P1 CONECT O2 2 P1 C2 CONECT C1 4 P1 H1 H2 H3 CONECT C2 4 O2 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT O3 2 P1 H3O xxCONECT H3O 1 O3 END HET VX 16 HETNAM VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP FORMUL VX C3 H9 O3 P1 RESIDUE VX1 34 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 C9 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C22 CONECT N12 2 C11 O13 CONECT O13 2 N12 C14 CONECT C14 3 O13 C15 C22 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CL19 C20 CONECT CL19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 C11 C14 C23 CONECT C23 3 C8 C22 H23 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET VX1 34 HETNAM VX1 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2 HETNAM 2 VX1 -amine FORMUL VX1 C17 H11 Cl1 N4 O1 RESIDUE VX2 44 CONECT C1 4 C2 F1 F2 F3 CONECT N2 2 C9 N1 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C9 3 N2 C10 N5 CONECT C10 3 C9 C11 H10 CONECT C12 3 C11 N3 N4 CONECT C13 4 N3 C14 C18 H13 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C6 H7 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 C16 H15 H15A CONECT N1 2 N2 C8 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C6 3 C5 C7 C8 CONECT C8 3 N1 C6 N5 CONECT N3 3 C12 C13 HN3 CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT N4 2 C12 N5 CONECT N5 3 C9 C8 N4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET VX2 44 HETNAM VX2 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazo HETNAM 2 VX2 lo[4,3-b]pyridazin-6-amine FORMUL VX2 C18 H18 F3 N5 RESIDUE VX3 39 CONECT O2 1 C3 CONECT C16 3 C9 C17 C23 CONECT C19 3 C18 C20 H19 CONECT C3 3 O2 O4 C5 CONECT O4 2 C3 HO4 CONECT C5 3 C3 C6 C26 CONECT C6 3 C5 N7 C23 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C16 N7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C16 C18 C22 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C16 C6 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C5 C25 H26 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N7 END HET VX3 39 HETNAM VX3 2,3-diphenyl-1H-indole-7-carboxylic acid FORMUL VX3 C21 H15 N1 O2 RESIDUE VX6 61 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 H71 H72 H73 CONECT C8 3 N4 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 N14 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S23 CONECT N13 2 C8 C12 CONECT N14 3 C10 C15 H14 CONECT C15 3 N14 C17 N20 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 N19 C21 CONECT N19 2 C18 N20 CONECT N20 3 C15 N19 H20 CONECT C21 4 C18 H211 H212 H213 CONECT S23 2 C12 C24 CONECT C24 3 S23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 N30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C27 C31 H30 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 C34 C35 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C33 C34 H351 H352 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H14 1 N14 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET VX6 61 HETNAM VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1 HETNAM 2 VX6 -YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSU HETNAM 3 VX6 LFANYL]-PHENYL}-AMIDE FORMUL VX6 C23 H28 N8 O1 S1 RESIDUE VXA 8 CONECT P1 4 O1 O2 C1 HP1 CONECT O1 1 P1 CONECT O2 1 P1 CONECT C1 4 P1 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HP1 1 P1 END HET VXA 8 HETNAM VXA METHYLPHOSPHONIC ACID ESTER GROUP FORMUL VXA C1 H4 O2 P1 1- RESIDUE VXQ 22 CONECT N 3 CB HN HNA CONECT C5 4 CM CE1 H5 H5A CONECT CB 4 N CG HB HBA CONECT OE 2 CM CZ CONECT CG 3 CB CD1 CD2 CONECT CM 4 C5 OE HM HMA CONECT CZ 3 OE CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 C5 CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HB 1 CB CONECT HBA 1 CB CONECT HM 1 CM CONECT HMA 1 CM CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET VXQ 22 HETNAM VXQ 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine FORMUL VXQ C9 H11 N1 O1 RESIDUE VXR 43 CONECT C1 3 C2 O5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C8 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 N14 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 O28 CONECT N14 3 C11 C15 HN14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 3 C15 C22 C26 CONECT C17 3 C15 N18 N21 CONECT N18 3 C17 N19 HN18 CONECT N19 2 N18 N20 CONECT N20 2 N19 N21 CONECT N21 2 C17 N20 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT F 1 C24 CONECT O28 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET VXR 43 HETNAM VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPH HETNAM 2 VXR ENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)- HETNAM 3 VXR ONE FORMUL VXR C18 H15 F1 N6 O2 S1 RESIDUE VXU 26 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C11 H1 CONECT C4 3 C3 C5 C12 CONECT C11 3 C1 C5 O10 CONECT C5 3 C4 C11 O6 CONECT C8 4 C9 C7 H81C H82C CONECT C9 4 C8 O10 H91C H92C CONECT C7 4 C8 O6 H71C H72C CONECT C12 4 C4 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT O10 2 C11 C9 CONECT O6 2 C5 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 END HET VXU 26 HETSYN VXU CC00413 HETNAM VXU 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine FORMUL VXU C10 H13 N1 O2 RESIDUE VXX 23 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 HO1 CONECT CO2 3 C1 CM2 HO2 CONECT CM1 3 CO1 CZ HM1 CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM HVC1 HVC2 HVC3 CONECT O1 1 CC CONECT O2 2 CC C9 CONECT O3 2 CZ H3 CONECT C9 4 O2 H9C1 H9C2 H9C3 CONECT HO1 1 CO1 CONECT HO2 1 CO2 CONECT HM1 1 CM1 CONECT HVC1 1 CV CONECT HVC2 1 CV CONECT HVC3 1 CV CONECT H3 1 O3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET VXX 23 HETNAM VXX METHYL VANILLATE FORMUL VXX C9 H10 O4 RESIDUE VYD 68 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 N26 CONECT C6 3 C4 C5 CL CONECT C7 3 C9 N26 O29 CONECT C8 3 C14 N28 O30 CONECT C9 4 C7 N27 H5 H6 CONECT C10 4 C14 C15 H7 H8 CONECT C11 4 C14 N25 H9 H10 CONECT C12 4 C15 N25 H11 H12 CONECT C13 4 C16 N26 H13 H14 CONECT C14 4 C8 C10 C11 H15 CONECT C15 4 C10 C12 C21 H16 CONECT C16 4 C13 C17 C18 N27 CONECT C17 4 C16 H17 H18 H19 CONECT C18 4 C16 H20 H21 H22 CONECT C19 4 C24 H23 H24 H25 CONECT C20 4 C24 H26 H27 H28 CONECT C21 4 C15 N27 H29 H30 CONECT C22 4 C23 C24 H31 H32 CONECT C23 4 C22 N28 H33 H34 CONECT C24 4 C19 C20 C22 H35 CONECT N25 3 C11 C12 H36 CONECT N26 3 C5 C7 C13 CONECT N27 3 C9 C16 C21 CONECT N28 3 C8 C23 H39 CONECT O29 1 C7 CONECT O30 1 C8 CONECT CL 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 N25 CONECT H39 1 N28 END HET VYD 68 HETNAM VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopipera HETNAM 2 VYD zin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxam HETNAM 3 VYD ide FORMUL VYD C24 H37 Cl1 N4 O2 RESIDUE VYE 65 CONECT C1 4 C2 C6 C23 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 N7 H8 CONECT C6 4 C1 C5 H9 H10 CONECT N7 3 C5 C8 C12 CONECT C8 4 N7 C9 H12 H13 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 C16 CONECT C11 4 N10 C12 H14 H15 CONECT C12 4 N7 C11 C14 C15 CONECT O13 1 C9 CONECT C14 4 C12 H16 H17 H18 CONECT C15 4 C12 H19 H20 H21 CONECT C16 3 N10 C17 C21 CONECT C17 3 C16 C18 CL1 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT CL1 1 C17 CONECT C23 3 C1 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H26 CONECT C26 4 N25 C27 H27 H28 CONECT C27 4 C26 C28 H29 H30 CONECT C28 4 C27 C29 C30 H31 CONECT C29 4 C28 H32 H33 H34 CONECT C30 4 C28 H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 N25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C30 END HET VYE 65 HETNAM VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperaz HETNAM 2 VYE in-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide FORMUL VYE C23 H35 Cl1 N4 O2 RESIDUE VYF 77 CONECT C1 4 C2 C6 C23 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 N7 H8 CONECT C6 4 C1 C5 H9 H10 CONECT N7 3 C5 C8 C12 CONECT C8 4 N7 C9 H12 H13 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 C16 CONECT C11 4 N10 C12 H14 H15 CONECT C12 4 N7 C11 C14 C15 CONECT O13 1 C9 CONECT C14 4 C12 H16 H17 H18 CONECT C15 4 C12 H19 H20 H21 CONECT C16 3 N10 C17 C21 CONECT C17 3 C16 C18 CL1 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT CL1 1 C17 CONECT C23 3 C1 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H26 CONECT C26 4 N25 C27 C28 H27 CONECT C27 4 C26 C32 H28 H29 CONECT C28 4 C26 C29 H30 H31 CONECT C29 4 C28 C30 C31 H32 CONECT C30 4 C29 H33 H34 H35 CONECT C31 4 C29 H36 H37 H38 CONECT C32 4 C27 C33 C34 H39 CONECT C33 4 C32 H40 H41 H42 CONECT C34 4 C32 H43 H44 H45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 N25 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C31 CONECT H39 1 C32 CONECT H40 1 C33 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C34 CONECT H44 1 C34 CONECT H45 1 C34 END HET VYF 77 HETNAM VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperaz HETNAM 2 VYF in-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carbox HETNAM 3 VYF amide FORMUL VYF C27 H43 Cl1 N4 O2 RESIDUE VZ4 53 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT NAC 3 SAZ HNAC HNAA CONECT OAD 1 CAQ CONECT OAE 1 SAZ CONECT OAF 1 SAZ CONECT CAG 3 CAS CAT HAG CONECT CAH 3 CAR CAU HAH CONECT CAI 4 CAA CAR HAI HAIA CONECT CAJ 4 CAL CAQ HAJ HAJA CONECT CAK 4 CAM CAS HAK HAKA CONECT CAL 4 CAJ CAX HAL HALA CONECT CAM 4 CAK CAW HAM HAMA CONECT CAN 4 CAO CAV HAN HANA CONECT CAO 4 CAN CAY HAO HAOA CONECT OAP 2 CAT SAZ CONECT CAQ 3 OAD CAJ CAY CONECT CAR 3 CAH CAI CAT CONECT CAS 3 CAG CAK CAU CONECT CAT 3 CAG OAP CAR CONECT CAU 3 CAH CAS CAV CONECT CAV 4 CAN CAU CAW HAV CONECT CAW 4 CAM CAV CAX HAW CONECT CAX 4 CAL CAW CAY HAX CONECT CAY 4 CAB CAO CAQ CAX CONECT SAZ 4 NAC OAE OAF OAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAV 1 CAV CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAW 1 CAW CONECT HAX 1 CAX END HET VZ4 53 HETNAM VZ4 (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfam HETNAM 2 VZ4 ate FORMUL VZ4 C20 H27 N1 O4 S1 RESIDUE VZ5 55 CONECT C1 3 C2 C6 H1 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 3 C1 C3 O3 CONECT O2 1 S1 CONECT C3 3 C2 C4 C19 CONECT O3 2 S1 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C5 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C9 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C3 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H8A 1 C8 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO17 1 O17 END HET VZ5 55 HETNAM VZ5 (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trie HETNAM 2 VZ5 n-3-yl sulfamate FORMUL VZ5 C20 H29 N1 O4 S1 RESIDUE VZV 70 CONECT O43 1 C42 CONECT C42 3 O43 N5 C37 CONECT N5 3 C42 C4 C1 CONECT C4 4 N5 C6 C3 H1 CONECT C6 3 C4 O10 N7 CONECT O10 1 C6 CONECT N7 3 C6 C9 C8 CONECT C9 4 N7 H2 H3 H4 CONECT C8 4 N7 H5 H6 H7 CONECT C3 4 C4 C2 H8 H9 CONECT C2 4 C3 C1 H10 H11 CONECT C1 4 N5 C2 H12 H13 CONECT C37 3 C42 C38 S36 CONECT C38 3 C37 C39 N35 CONECT C39 4 C38 C41 C40 H16 CONECT C41 4 C39 H17 H18 H19 CONECT C40 4 C39 H20 H21 H22 CONECT N35 3 C38 C31 C34 CONECT C31 4 N35 C24 C32 H23 CONECT C24 3 C31 C23 C25 CONECT C23 3 C24 C22 H24 CONECT C22 3 C23 C21 H25 CONECT C25 3 C24 C26 H26 CONECT C26 3 C25 C21 H27 CONECT C21 3 C22 C26 CL2 CONECT CL2 1 C21 CONECT S36 2 C37 C34 CONECT C34 3 N35 S36 N33 CONECT N33 2 C34 C32 CONECT C32 4 C31 N33 C44 C15 CONECT C44 4 C32 H28 H29 H30 CONECT C15 3 C32 C16 C14 CONECT C16 3 C15 C11 H31 CONECT C11 3 C16 C12 H32 CONECT C14 3 C15 C13 H33 CONECT C13 3 C14 C12 H34 CONECT C12 3 C11 C13 CL1 CONECT CL1 1 C12 CONECT H1 1 C4 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H16 1 C39 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C41 CONECT H20 1 C40 CONECT H21 1 C40 CONECT H22 1 C40 CONECT H23 1 C31 CONECT H24 1 C23 CONECT H25 1 C22 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C44 CONECT H29 1 C44 CONECT H30 1 C44 CONECT H31 1 C16 CONECT H32 1 C11 CONECT H33 1 C14 CONECT H34 1 C13 END HET VZV 70 HETNAM VZV 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan- HETNAM 2 VZV 2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbon HETNAM 3 VZV yl}-N,N-dimethyl-L-prolinamide FORMUL VZV C29 H32 Cl2 N4 O2 S1 RESIDUE VZZ 39 CONECT O3 1 C12 CONECT C12 3 O3 O4 C11 CONECT O4 2 C12 HO4 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O2 H21 H22 CONECT O2 2 C2 C1 CONECT C1 3 O2 O1 S1 CONECT O1 1 C1 CONECT S1 2 C1 HS1 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET VZZ 39 HETNAM VZZ 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID FORMUL VZZ C12 H22 O4 S1 RESIDUE W 1 END HET W 1 HETNAM W TUNGSTEN ION FORMUL W W1 6+ RESIDUE W01 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM21 HM22 HM23 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM61 HM62 HM63 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A N5A CONECT N3A 2 C2A N4A CONECT N4A 3 N3A CM4 N5A CONECT CM4 4 N4A HM41 HM42 HM43 CONECT N5A 2 N1A N4A CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET W01 45 HETSYN W01 WIN61209 HETNAM W01 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W01 2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL FORMUL W01 C17 H21 N5 O2 RESIDUE W02 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM33 HM32 HM31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C2 H1C1 CONECT C2C 4 C1C C3C H2C2 H2C1 CONECT C3C 4 C2C O1B H3C2 H3C1 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM23 HM22 HM21 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B N2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM63 HM62 HM61 CONECT N2A 3 C4B N1A N3A CONECT N1A 2 N2A N5A CONECT N3A 2 N2A C4A CONECT C4A 3 N3A CM4 N5A CONECT CM4 4 C4A HM43 HM42 HM41 CONECT N5A 2 N1A C4A CONECT HM33 1 CM3 CONECT HM32 1 CM3 CONECT HM31 1 CM3 CONECT H4 1 C4 CONECT H1C2 1 C1C CONECT H1C1 1 C1C CONECT H2C2 1 C2C CONECT H2C1 1 C2C CONECT H3C2 1 C3C CONECT H3C1 1 C3C CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM63 1 CM6 CONECT HM62 1 CM6 CONECT HM61 1 CM6 CONECT HM43 1 CM4 CONECT HM42 1 CM4 CONECT HM41 1 CM4 END HET W02 45 HETSYN W02 WIN68934 HETNAM W02 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W02 4-METHYL-2H-TETRAZOL-2-YL]-PHENOL FORMUL W02 C17 H21 N5 O2 RESIDUE W03 46 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM33 HM32 HM31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C2 H1C1 CONECT C2C 4 C1C C3C H2C2 H2C1 CONECT C3C 4 C2C O1B H3C2 H3C1 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM23 HM22 HM21 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM63 HM62 HM61 CONECT C2A 3 C4B C1A N3A CONECT C1A 3 C2A O5A H1A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A CM4 O5A CONECT CM4 4 C4A HM43 HM42 HM41 CONECT O5A 2 C1A C4A CONECT HM33 1 CM3 CONECT HM32 1 CM3 CONECT HM31 1 CM3 CONECT H4 1 C4 CONECT H1C2 1 C1C CONECT H1C1 1 C1C CONECT H2C2 1 C2C CONECT H2C1 1 C2C CONECT H3C2 1 C3C CONECT H3C1 1 C3C CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM63 1 CM6 CONECT HM62 1 CM6 CONECT HM61 1 CM6 CONECT H1A 1 C1A CONECT HM43 1 CM4 CONECT HM42 1 CM4 CONECT HM41 1 CM4 END HET W03 46 HETSYN W03 WIN65099 HETNAM W03 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W03 2-METHYL-4-ISOXAZOLYL]-PHENOL FORMUL W03 C19 H22 N2 O3 RESIDUE W05 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS1 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 H321 H322 H323 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H43 1 O43 CONECT HS1 1 S17 END HET W05 43 HETNAM W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE FORMUL W05 C12 H21 N3 O6 S1 RESIDUE W07 63 CONECT C4 3 C5 C9 O03 CONECT C3 4 C2 O03 H1 H2 CONECT C2 4 C3 C1 O02 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C10 4 C11 C13 C7 C12 CONECT C9 3 C4 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C1 4 C2 O01 H8 H9 CONECT C11 4 C10 H10 H11 H12 CONECT C13 3 C10 C18 C14 CONECT C16 3 C17 C15 O04 CONECT C17 3 C16 C18 H13 CONECT C18 3 C13 C17 H14 CONECT C19 4 C20 O04 H15 H16 CONECT C20 4 C19 C21 O05 H17 CONECT C21 4 C20 C22 C23 C24 CONECT O01 2 C1 H18 CONECT O02 2 C2 H19 CONECT O03 2 C4 C3 CONECT C7 3 C6 C10 C8 CONECT C12 4 C10 H20 H21 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C16 C14 H24 CONECT O04 2 C16 C19 CONECT O05 2 C20 H25 CONECT C22 4 C21 H26 H27 H28 CONECT C23 4 C21 H29 H30 H31 CONECT C24 4 C21 H32 H33 H34 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 O01 CONECT H19 1 O02 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 O05 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C24 END HET W07 63 HETNAM W07 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 W07 phenyl)propan-2-yl]phenoxy}propane-1,2-diol FORMUL W07 C24 H34 O5 RESIDUE W11 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 3 C3 C5 H41 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM21 HM22 HM23 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM61 HM62 HM63 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A O1A CONECT N3A 2 C2A C3A CONECT C3A 3 N3A CM4 O1A CONECT CM4 4 C3A F1 F2 F3 CONECT O1A 2 N1A C3A CONECT F1 1 CM4 CONECT F2 1 CM4 CONECT F3 1 CM4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H41 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET W11 45 HETSYN W11 WIN63843 HETNAM W11 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]- HETNAM 2 W11 PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE FORMUL W11 C18 H18 F3 N3 O3 RESIDUE W12 75 CONECT C4 3 C5 O03 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H3 CONECT C10 4 C7 C13 C11 C12 CONECT C13 3 C10 C18 C14 CONECT C15 3 C14 C16 H4 CONECT C11 4 C10 C25 H5 H6 CONECT C20 4 C21 C19 O05 H7 CONECT C21 4 C20 C22 C24 C23 CONECT C22 4 C21 H8 H9 H10 CONECT C24 4 C21 H11 H12 H13 CONECT C26 4 C28 C12 H14 H15 CONECT C28 4 C26 H16 H17 H18 CONECT O01 2 C1 H19 CONECT C1 4 O01 C2 H20 H21 CONECT C2 4 C1 O02 C3 H22 CONECT O02 2 C2 H23 CONECT C3 4 C2 O03 H24 H25 CONECT O03 2 C4 C3 CONECT C9 3 C4 C8 H26 CONECT C25 4 C11 C27 H27 H28 CONECT C27 4 C25 H29 H30 H31 CONECT C12 4 C10 C26 H32 H33 CONECT C18 3 C13 C17 H34 CONECT C17 3 C18 C16 H35 CONECT C14 3 C13 C15 H36 CONECT C16 3 C15 C17 O04 CONECT O04 2 C16 C19 CONECT C19 4 C20 O04 H37 H38 CONECT O05 2 C20 H39 CONECT C23 4 C21 H40 H41 H42 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C15 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C20 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 O01 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 O02 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C9 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C12 CONECT H33 1 C12 CONECT H34 1 C18 CONECT H35 1 C17 CONECT H36 1 C14 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 O05 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C23 END HET W12 75 HETNAM W12 (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 W12 phenyl)heptan-4-yl]phenoxy}propane-1,2-diol FORMUL W12 C28 H42 O5 RESIDUE W14 27 CONECT OAA 1 CAL CONECT OAB 2 CAM HOAB CONECT FAC 1 CAQ CONECT FAD 1 CAQ CONECT FAE 1 CAQ CONECT CAF 3 CAG CAM HAF CONECT CAG 3 CAF CAN HAG CONECT CAH 3 CAM CAO HAH CONECT CAI 4 CAJ CAN HAI HAIA CONECT CAJ 4 CAI NAP HAJ HAJA CONECT CAK 4 CAO NAP HAK HAKA CONECT CAL 3 OAA NAP CAQ CONECT CAM 3 OAB CAF CAH CONECT CAN 3 CAG CAI CAO CONECT CAO 3 CAH CAK CAN CONECT NAP 3 CAJ CAK CAL CONECT CAQ 4 FAC FAD FAE CAL CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET W14 27 HETNAM W14 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol FORMUL W14 C11 H10 F3 N1 O2 RESIDUE W16 15 CONECT CLA 1 CAC CONECT CAC 4 CLA CAD HAC1 HAC2 CONECT CAD 4 CAC CAI HAD1 HAD2 CONECT CAI 3 CAD SAG NAF CONECT SAG 2 CAI CAH CONECT NAF 2 CAI NAE CONECT NAE 2 NAF CAH CONECT CAH 3 SAG NAE NAA CONECT NAA 3 CAH HAA1 HAA2 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET W16 15 HETNAM W16 5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE FORMUL W16 C4 H6 Cl1 N3 S1 RESIDUE W19 57 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C12 H2 CONECT C3 3 C1 C13 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C1 C15 H5 CONECT C6 3 C8 C10 H6 CONECT C7 3 C12 C16 H7 CONECT C8 3 C6 S34 H8 CONECT C9 3 N26 N27 H9 CONECT C10 3 C6 C13 C15 CONECT C11 3 C17 C18 C19 CONECT C12 3 C2 C7 N29 CONECT C13 3 C3 C10 O33 CONECT C14 3 C4 C16 O33 CONECT C15 3 C5 C10 S34 CONECT C16 3 C7 C14 CL1 CONECT C17 3 C11 N26 N28 CONECT C18 3 C11 N27 N29 CONECT C19 3 C11 C20 H10 CONECT C20 3 C19 C21 C22 CONECT C21 3 C20 N30 O31 CONECT C22 4 C20 C23 H11 H12 CONECT C23 4 C22 N28 H13 H14 CONECT C24 4 C25 N30 H15 H16 CONECT C25 4 C24 O32 H17 H18 CONECT N26 2 C9 C17 CONECT N27 2 C9 C18 CONECT N28 3 C17 C23 H19 CONECT N29 3 C12 C18 H20 CONECT N30 3 C21 C24 H21 CONECT O31 1 C21 CONECT O32 2 C25 H22 CONECT O33 2 C13 C14 CONECT S34 2 C8 C15 CONECT CL1 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C19 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 N28 CONECT H20 1 N29 CONECT H21 1 N30 CONECT H22 1 O32 END HET W19 57 HETNAM W19 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N HETNAM 2 W19 -(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine HETNAM 3 W19 -6-carboxamide FORMUL W19 C25 H22 Cl1 N5 O3 S1 RESIDUE W1G 31 CONECT CAG 3 CAE CAP HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAG CAH OAM CONECT OAM 2 CAP CAQ CONECT CAQ 3 OAM CAJ CAN CONECT CAJ 3 CAQ CAI HAJ CONECT CAI 3 CAJ CAO HAI CONECT CAO 3 CAI CAL CAK CONECT CAL 4 CAO CAC HAL1 HAL2 CONECT CAC 3 CAL CAA HAC CONECT CAA 3 CAC HAA1 HAA2 CONECT CAK 3 CAO CAN HAK CONECT CAN 3 CAQ CAK OAB CONECT OAB 2 CAN HAB CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK 1 CAK CONECT HAC 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB 1 OAB END HET W1G 31 HETNAM W1G 2-PHENOXY-5-(2-PROPENYL)PHENOL FORMUL W1G C15 H14 O2 RESIDUE W22 31 CONECT O1 1 C9 CONECT C9 3 O1 C10 N1 CONECT C10 4 C9 C11 N2 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O3 O2 CONECT O3 2 C12 H3 CONECT O2 1 C12 CONECT N1 3 C9 C8 C7 CONECT C8 4 N1 H81C H82C H83C CONECT C7 4 N1 C4 H71C H72C CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 N2 C6 CONECT N2 3 C10 C5 H2 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 HB CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 N2 CONECT H3 1 O3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HA 1 C3 CONECT H6 1 C6 CONECT HB 1 C2 CONECT H1 1 C1 END HET W22 31 HETNAM W22 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodia HETNAM 2 W22 zepin-2-yl]acetic acid FORMUL W22 C12 H14 N2 O3 RESIDUE W23 28 CONECT CAA 3 CAB CAC CAD CONECT CAB 3 CAA CAE CAF CONECT CAC 3 CAA CAH HAC CONECT CAD 4 CAA CAI HAD HADA CONECT CAE 3 CAB CAG HAE CONECT CAF 4 CAB NAN HAF HAFA CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAC CAG OAO CONECT CAI 4 CAD NAN HAI HAIA CONECT CAJ 4 FAK FAL FAM SAR CONECT FAK 1 CAJ CONECT FAL 1 CAJ CONECT FAM 1 CAJ CONECT NAN 3 CAF CAI SAR CONECT OAO 2 CAH HOAO CONECT OAP 1 SAR CONECT OAQ 1 SAR CONECT SAR 4 CAJ NAN OAP OAQ CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAO 1 OAO END HET W23 28 HETNAM W23 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquin HETNAM 2 W23 olin-6-ol FORMUL W23 C10 H10 F3 N1 O3 S1 RESIDUE W29 27 CONECT O2 2 C10 HO2 CONECT C10 3 O2 C05 C06 CONECT C05 3 C10 O1 C03 CONECT O1 2 C05 HO1 CONECT C03 3 C05 C01 H03 CONECT C06 3 C10 C04 H06 CONECT C04 3 C06 C01 H04 CONECT C01 3 C03 C04 C02 CONECT C02 3 C01 S C08 CONECT S 2 C02 C07 CONECT C07 3 S C09 H07 CONECT C09 3 C07 C08 H09 CONECT C08 3 C02 C09 C11 CONECT C11 4 C08 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET W29 27 HETNAM W29 4-(3-ethylthiophen-2-yl)benzene-1,2-diol FORMUL W29 C12 H12 O2 S1 RESIDUE W2E 33 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAC CONECT CAC 3 OAB OAD CAE CONECT OAD 1 CAC CONECT CAE 3 CAC CAJ CAF CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAI CAG CAK CONECT CAK 3 CAH N1 N CONECT CAT 3 CAS CAO N CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO N1 OAN CONECT N1 3 CAK CAM H1 CONECT OAN 1 CAM CONECT N 2 CAK CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT H1 1 N1 CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP END HET W2E 33 HETNAM W2E METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE FORMUL W2E C16 H12 N2 O3 RESIDUE W2P 67 CONECT C1 3 C2 C6 N34 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 3 O7 C10 C14 CONECT CL9 1 C3 CONECT C10 3 C8 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 H7 CONECT C15 4 C13 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT N19 2 C20 C23 CONECT C20 3 N19 N21 H8 CONECT N21 2 C20 C22 CONECT C22 3 N21 C24 N34 CONECT C23 3 N19 C24 C27 CONECT C24 3 C22 C23 N25 CONECT N25 3 C24 C26 C28 CONECT C26 3 N25 C27 H9 CONECT C27 3 C23 C26 H10 CONECT C28 4 N25 C29 H11 H12 CONECT C29 4 C28 N30 H13 H14 CONECT N30 3 C29 C31 H15 CONECT C31 3 N30 C32 O33 CONECT C32 4 C31 C35 H16 H17 CONECT O33 1 C31 CONECT N34 3 C1 C22 H18 CONECT C35 4 C32 C36 H19 H20 CONECT C36 4 C35 N37 H21 H22 CONECT N37 3 C36 C38 C39 CONECT C38 4 N37 H24 H25 H26 CONECT C39 4 N37 H27 H28 H29 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C20 CONECT H9 1 C26 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 N30 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 N34 CONECT H19 1 C35 CONECT H20 1 C35 CONECT H21 1 C36 CONECT H22 1 C36 CONECT H24 1 C38 CONECT H25 1 C38 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C39 CONECT H29 1 C39 END HET W2P 67 HETNAM W2P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl HETNAM 2 W2P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimet HETNAM 3 W2P hylamino)butanamide FORMUL W2P C27 H28 Cl1 F3 N6 O2 RESIDUE W2R 73 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C13 H2 CONECT C3 3 C5 C14 H3 CONECT C4 3 C1 C15 H4 CONECT C5 3 C3 C16 H5 CONECT C6 3 C9 C11 H6 CONECT C7 3 C13 C15 H7 CONECT C8 3 C14 C17 H8 CONECT C9 3 C6 N32 H9 CONECT C10 3 N30 N31 H10 CONECT C11 3 C6 C12 N30 CONECT C12 3 C11 C18 N32 CONECT C13 3 C2 C7 N34 CONECT C14 3 C3 C8 N33 CONECT C15 3 C4 C7 O38 CONECT C16 3 C5 C17 O38 CONECT C17 3 C8 C16 CL1 CONECT C18 3 C12 N31 N33 CONECT C19 3 N34 N35 O36 CONECT C20 4 C21 C22 H11 H12 CONECT C21 4 C20 C23 H13 H14 CONECT C22 4 C20 C24 H15 H16 CONECT C23 4 C21 C25 H17 H18 CONECT C24 4 C22 C25 H19 H20 CONECT C25 4 C23 C24 N35 H21 CONECT C26 4 C27 N32 H22 H23 CONECT C27 4 C26 O39 H24 H25 CONECT C28 4 C29 O37 H26 H27 CONECT C29 4 C28 O39 H28 H29 CONECT N30 2 C10 C11 CONECT N31 2 C10 C18 CONECT N32 3 C9 C12 C26 CONECT N33 3 C14 C18 H30 CONECT N34 3 C13 C19 H31 CONECT N35 3 C19 C25 H32 CONECT O36 1 C19 CONECT O37 2 C28 H33 CONECT O38 2 C15 C16 CONECT O39 2 C27 C29 CONECT CL1 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 N33 CONECT H31 1 N34 CONECT H32 1 N35 CONECT H33 1 O37 END HET W2R 73 HETNAM W2R 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrr HETNAM 2 W2R olo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cycloh HETNAM 3 W2R exylurea FORMUL W2R C29 H33 Cl1 N6 O4 RESIDUE W2X 50 CONECT O43 2 C31 H43 CONECT C31 3 O43 O42 C30 CONECT O42 1 C31 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N11 H12 CONECT C16 3 C12 S17 C25 CONECT S17 2 C16 HS CONECT C25 3 C16 H251 H252 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 1 C1 CONECT O19 2 C1 H19 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 O31 H371 H372 CONECT C33 4 C32 H331 H332 H333 CONECT O31 2 C37 H31 CONECT H43 1 O43 CONECT H30 1 C30 CONECT H12 1 C12 CONECT HS 1 S17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H11 1 N11 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H31 1 O31 END HET W2X 50 HETNAM W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPRO HETNAM 2 W2X PYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYS HETNAM 3 W2X INE FORMUL W2X C15 H24 N2 O8 S1 RESIDUE W32 62 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C5 C11 H3 CONECT C4 3 C1 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C10 C12 H6 CONECT C7 3 C11 C14 H7 CONECT C8 3 N26 N27 H8 CONECT C9 3 C15 C16 C17 CONECT C10 3 C2 C6 C25 CONECT C11 3 C3 C7 N29 CONECT C12 3 C4 C6 O34 CONECT C13 3 C5 C14 O34 CONECT C14 3 C7 C13 CL1 CONECT C15 3 C9 N26 N28 CONECT C16 3 C9 N27 N29 CONECT C17 3 C9 C18 H9 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 N30 O31 CONECT C20 4 C18 C21 H10 H11 CONECT C21 4 C20 N28 H12 H13 CONECT C22 4 S38 H14 H15 H16 CONECT C23 4 C24 N30 H17 H18 CONECT C24 4 C23 S38 H19 H20 CONECT C25 4 C10 F35 F36 F37 CONECT N26 2 C8 C15 CONECT N27 2 C8 C16 CONECT N28 3 C15 C21 H21 CONECT N29 3 C11 C16 H22 CONECT N30 3 C19 C23 H23 CONECT O31 1 C19 CONECT O32 1 S38 CONECT O33 1 S38 CONECT O34 2 C12 C13 CONECT F35 1 C25 CONECT F36 1 C25 CONECT F37 1 C25 CONECT S38 4 C22 C24 O32 O33 CONECT CL1 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 N28 CONECT H22 1 N29 CONECT H23 1 N30 END HET W32 62 HETNAM W32 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino HETNAM 2 W32 )-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4 HETNAM 3 W32 ,5-b]azepine-6-carboxamide FORMUL W32 C25 H23 Cl1 F3 N5 O4 S1 RESIDUE W33 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W33 45 HETSYN W33 COMPOUND VII HETNAM W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL HETNAM 2 W33 )-3-METHYL ISOXAZOLE FORMUL W33 C18 H21 Cl1 N2 O3 RESIDUE W35 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W35 45 HETSYN W35 WIN VI; WIN 52035 HETNAM W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL HETNAM 2 W35 ISOXAZOLE FORMUL W35 C18 H22 N2 O3 RESIDUE W37 58 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C3C 3 C4C N2C H30 CONECT C6C 3 O C7C C5C CONECT C4C 3 C3C C4P H40 CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C C8P H7P CONECT N2C 2 C3C C1C CONECT C1C 3 N2C C8P C1D CONECT C8P 3 C8C C1C C4P CONECT C4P 3 C4C C8P C5C CONECT C5C 3 C6C C4P H5C CONECT C1D 3 C1C C2D C6D CONECT C2D 3 C1D C3D H6D CONECT C3D 3 C2D C4D H5D CONECT C4D 3 C3D C5D BR29 CONECT C5D 3 C4D C6D H3D CONECT C6D 3 C1D C5D H2D CONECT BR29 1 C4D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H30 1 C3C CONECT H40 1 C4C CONECT H7C 1 C7C CONECT H7P 1 C8C CONECT H5C 1 C5C CONECT H6D 1 C2D CONECT H5D 1 C3D CONECT H3D 1 C5D CONECT H2D 1 C6D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET W37 58 HETNAM W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-M HETNAM 2 W37 ETHYLPROP-2-EN-1-AMINE FORMUL W37 C25 H29 Br1 N2 O1 RESIDUE W42 57 CONECT O1D 2 C2D HOD1 CONECT C2D 4 O1D C3D H2D1 H2D2 CONECT C3D 4 C2D O4D H3D1 H3D2 CONECT O4D 2 C3D C5D CONECT C5D 4 O4D O6D H5D1 H5D2 CONECT O6D 2 C5D C31 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 O6D C3 H311 H312 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B CL2 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT CL2 1 C2B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT HOD1 1 O1D CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H311 1 C31 CONECT H312 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W42 57 HETSYN W42 COMPOUND WIN VIII HETNAM W42 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PE HETNAM 2 W42 NTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE FORMUL W42 C21 H26 Cl2 N2 O6 RESIDUE W43 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W43 54 HETSYN W43 COMPOUND II(R/S) HETNAM W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)H HETNAM 2 W43 EPTYL)-3-METHYL ISOXAZOLE FORMUL W43 C21 H27 Cl1 N2 O3 RESIDUE W54 45 CONECT C31 4 C3 H311 H312 H313 CONECT C3 3 C31 C4 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C1C CONECT O1 2 C5 N2 CONECT N2 2 C3 O1 CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CL1 C3B CONECT CL1 1 C2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL2 CONECT CL2 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W54 45 HETSYN W54 WIN54954 HETNAM W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PEN HETNAM 2 W54 TYL)-3-METHYL ISOXAZOLE FORMUL W54 C18 H20 Cl2 N2 O3 RESIDUE W56 48 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W56 48 HETSYN W56 COMPOUND V(S) HETNAM W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3- HETNAM 2 W56 METHYL ISOXAZOLE FORMUL W56 C19 H24 N2 O3 RESIDUE W59 57 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A CM2 HM11 HM12 CONECT CM2 4 CM1 HM21 HM22 HM23 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W59 57 HETSYN W59 COMPOUND III(S) HETNAM W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METH HETNAM 2 W59 YL ISOXAZOLE FORMUL W59 C22 H30 N2 O3 RESIDUE W61 58 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C11 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C3 F52 F53 F54 CONECT N20 3 C1 C21 C32 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C32 H24 H24A CONECT C26 4 N23 C27 C30 H26 CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 HN28 CONECT C29 4 N28 C30 C33 H29 CONECT C30 4 C26 C29 H30 H30A CONECT C32 4 N20 C24 H32 H32A CONECT C33 3 C29 N46 O57 CONECT N46 3 C33 C47 C50 CONECT C47 4 N46 S48 H47 H47A CONECT S48 2 C47 C49 CONECT C49 4 S48 C50 H49 H49A CONECT C50 4 N46 C49 H50 H50A CONECT F52 1 C11 CONECT F53 1 C11 CONECT F54 1 C11 CONECT O57 1 C33 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 END HET W61 58 HETNAM W61 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)q HETNAM 2 W61 uinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone FORMUL W61 C22 H26 F3 N5 O1 S1 RESIDUE W71 51 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W71 51 HETSYN W71 COMPOUND IV HETNAM W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHY HETNAM 2 W71 L ISOXAZOLE FORMUL W71 C20 H26 N2 O3 RESIDUE W72 42 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 C1 N4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 3 C11 O12 O13 CONECT O12 2 C12 HO12 CONECT O13 1 C12 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT HO12 1 O12 END HET W72 42 HETNAM W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PY HETNAM 2 W72 RROLIDIN-1-YL]-L-GULONIC ACID FORMUL W72 C11 H21 N1 O9 RESIDUE W7E 62 CONECT C28 3 C27 C23 H28 CONECT C24 3 C25 C23 H24 CONECT C27 3 C28 C26 H27 CONECT C25 3 C24 C26 H25 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C26 3 C27 C25 C29 CONECT C4 3 C5 C9 N3 CONECT C23 3 C28 C24 O22 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C31 3 C30 O32 O33 CONECT C34 3 C30 O35 O36 CONECT C17 3 N19 N16 O18 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C20 O22 H211 H212 CONECT C29 4 C26 C30 H291 H292 CONECT C14 4 C12 C15 H141 H142 CONECT C20 4 C21 N19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C30 4 C31 C34 C29 H30 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N19 3 C17 C20 H19 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O32 1 C31 CONECT O35 1 C34 CONECT O18 1 C17 CONECT O33 2 C31 H33 CONECT O36 2 C34 H36 CONECT O22 2 C23 C21 CONECT S10 2 C9 C2 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H30 1 C30 CONECT H33 1 O33 CONECT H36 1 O36 CONECT H16 1 N16 CONECT H19 1 N19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 END HET W7E 62 HETSYN W7E 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3- HETSYN 2 W7E oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propaned HETSYN 3 W7E ioic acid HETNAM W7E 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3- HETNAM 2 W7E oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methy HETNAM 3 W7E l]propanedioic acid FORMUL W7E C24 H26 N4 O7 S1 RESIDUE W84 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W84 54 HETSYN W84 WIN I(S); WIN 52084 (S) HETNAM W84 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET HETNAM 2 W84 HYL ISOXAZOLE FORMUL W84 C21 H28 N2 O3 RESIDUE W8R 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W8R 54 HETSYN W8R COMPOUND I(R) HETNAM W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET HETNAM 2 W8R HYL ISOXAZOLE FORMUL W8R C21 H28 N2 O3 RESIDUE W91 39 CONECT C3 3 C31 C4 N2 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C1C CONECT O1 2 C5 N2 CONECT N2 2 C3 O1 CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CL2 C3B CONECT CL2 1 C2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W91 39 HETSYN W91 WIN56291 HETNAM W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PR HETNAM 2 W91 OPYL)-3-METHYL ISOXAZOLE FORMUL W91 C16 H16 Cl2 N2 O3 RESIDUE W94 61 CONECT C1 3 C2 N5 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C12 CONECT N4 2 C3 N5 CONECT N5 3 C1 N4 C6 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C3 F13 F14 F15 CONECT F13 1 C12 CONECT F14 1 C12 CONECT F15 1 C12 CONECT C16 4 C1 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C22 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT C22 4 N19 C23 C26 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 C27 H24 CONECT N25 3 C24 C26 HN25 CONECT C26 4 C22 N25 H26 H26A CONECT C27 3 C24 N28 O33 CONECT N28 3 C27 C29 C32 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 S31 H30 H30A CONECT S31 2 C30 C32 CONECT C32 4 N28 S31 H32 H32A CONECT O33 1 C27 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 END HET W94 61 HETNAM W94 [(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol- HETNAM 2 W94 5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3- HETNAM 3 W94 yl)methanone FORMUL W94 C23 H28 F3 N5 O1 S1 RESIDUE W9Z 44 CONECT C1 3 N1 C2 C17 CONECT N1 2 C1 C20 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C6 C14 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C7 CONECT C4 3 C3 C5 C16 CONECT N4 2 N5 C9 CONECT C5 4 C4 C6 C15 H5 CONECT N5 3 N4 C10 C11 CONECT C6 3 N2 C5 N10 CONECT N6 2 N10 C14 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 C10 CONECT C9 3 N4 C8 H9 CONECT C10 3 N5 C8 H10 CONECT N10 2 C6 N6 CONECT C11 4 N5 H11 H11A H11B CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N2 N6 C13 CONECT C15 4 C5 H15 H15A H15B CONECT C16 3 C4 C17 H16 CONECT C17 3 C1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 H20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET W9Z 44 HETNAM W9Z 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[ HETNAM 2 W9Z 4,3-b]pyridazin-3-yl]ethyl}quinoline FORMUL W9Z C20 H17 N7 RESIDUE WA1 23 CONECT OAA 1 CAM CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 NAH CAO HAG CONECT NAH 2 CAG NAI CONECT NAI 2 NAH SAL CONECT NAJ 3 CAM CAN HNAJ CONECT NAK 3 CAM CAO HNAK CONECT SAL 2 NAI CAO CONECT CAM 3 OAA NAJ NAK CONECT CAN 3 CAE CAF NAJ CONECT CAO 3 CAG NAK SAL CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HNAK 1 NAK END HET WA1 23 HETSYN WA1 THIDIAZURON HETNAM WA1 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea FORMUL WA1 C9 H8 N4 O1 S1 RESIDUE WA2 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CAF HN6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT CAA 4 CAP HAA HAAA HAAB CONECT OAB 2 CAE HOAB CONECT CAE 4 OAB CAP HAE HAEA CONECT CAF 4 N6 CAG HAF HAFA CONECT CAG 4 CAF CAP HAG HAGA CONECT CAP 4 CAA CAE CAG HAP CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAP 1 CAP CONECT HN7 1 N7 END HET WA2 31 HETNAM WA2 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol FORMUL WA2 C10 H15 N5 O1 RESIDUE WAC 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C29 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 C13 CONECT C10 4 C8 N11 C16 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C9 C12 O46 CONECT C16 4 C10 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 N11 C18 H191 H192 CONECT C29 4 N7 C30 H291 H292 CONECT C30 4 C29 C33 H301 H302 CONECT C33 4 C30 N36 H331 H332 CONECT N36 3 C33 S39 H36 CONECT S39 4 N36 C40 O44 O45 CONECT C40 4 S39 C41 C42 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C42 4 C40 H421 H422 H423 CONECT O44 1 S39 CONECT O45 1 S39 CONECT O46 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 N36 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET WAC 57 HETNAM WAC N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a] HETNAM 2 WAC quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide FORMUL WAC C21 H29 N3 O3 S1 RESIDUE WAI 56 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 N34 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 N12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 N13 CONECT N12 2 C7 C11 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL24 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 H201 H202 H203 CONECT CL24 1 C16 CONECT N34 3 C3 C35 C39 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 C38 C48 CONECT C38 4 N37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT C48 4 N37 C49 H481 H482 CONECT C49 4 C48 N52 H491 H492 CONECT N52 3 C49 H521 H522 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 END HET WAI 56 HETNAM WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3 HETNAM 2 WAI -CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE FORMUL WAI C22 H26 Cl1 N7 RESIDUE WAN 45 CONECT C26 4 C25 H26 H26A H26B CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 3 C24 C18 N22 CONECT C18 3 C23 N17 C19 CONECT N17 2 C18 C13 CONECT N22 2 C23 N20 CONECT N20 3 N22 C21 C19 CONECT C21 4 N20 H21 H21A H21B CONECT C19 3 C18 N20 C15 CONECT C15 3 C19 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C13 HN14 CONECT C13 3 N17 N14 C12 CONECT C12 3 C13 C6 C8 CONECT C6 3 C12 C5 H6 CONECT C5 3 C6 S2 S7 CONECT S2 4 C5 O3 O4 N1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N1 3 S2 HN1 HN1A CONECT S7 2 C5 C8 CONECT C8 3 C12 S7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN14 1 N14 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET WAN 45 HETNAM WAN 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyra HETNAM 2 WAN zolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide FORMUL WAN C15 H19 N5 O4 S2 RESIDUE WAY 51 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 CF2 C10 CONECT CF2 3 C2 CH HF2 CONECT CH 3 CF2 CF1 HH CONECT CF1 3 CH C6 HF1 CONECT C6 3 C1 CF1 CE CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 O13 H14 CONECT O13 2 N12 H15 CONECT CE 4 C6 HE1 HE2 HE3 CONECT N20 3 C1 S21 CD CONECT S21 4 N20 C35 O50 O51 CONECT CD 4 N20 C27 HD1 HD2 CONECT CK 3 CM CI HK CONECT CM 3 CK N25 HL CONECT N25 2 CM CJ CONECT CJ 3 N25 C27 HJ CONECT C27 3 CD CJ CI CONECT CI 3 CK C27 HI CONECT C35 3 S21 CC1 CC2 CONECT CC1 3 C35 CB1 HC1 CONECT CB1 3 CC1 C38 HB1 CONECT C38 3 CB1 CB2 O45 CONECT CB2 3 C38 CC2 HB2 CONECT CC2 3 C35 CB2 HC2 CONECT O45 2 C38 CA CONECT CA 4 O45 HA1 HA2 HA3 CONECT O50 1 S21 CONECT O51 1 S21 CONECT HF2 1 CF2 CONECT HH 1 CH CONECT HF1 1 CF1 CONECT H14 1 N12 CONECT H15 1 O13 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HK 1 CK CONECT HL 1 CM CONECT HJ 1 CJ CONECT HI 1 CI CONECT HC1 1 CC1 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HC2 1 CC2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA END HET WAY 51 HETSYN WAY WAY-151693 HETNAM WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLME HETNAM 2 WAY THYL-AMINO]-3-METHYL-BENZAMIDE FORMUL WAY C21 H21 N3 O5 S1 RESIDUE WBT 58 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C26 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C26 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C14 N17 C27 CONECT C27 3 C11 C26 H27 CONECT N28 3 C4 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET WBT 58 HETNAM WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H HETNAM 2 WBT -INDOL-6-YL]BENZAMIDE FORMUL WBT C26 H25 F1 N4 O2 RESIDUE WBU 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N01 CONECT C6 3 N1 C5 H6 CONECT N01 3 C5 H011 H012 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H011 1 N01 CONECT H012 1 N01 END HET WBU 14 HETNAM WBU 5-AMINO-1H-PYRIMIDINE-2,4-DIONE FORMUL WBU C4 H5 N3 O2 RESIDUE WCC 8 CONECT NI 3 S1 S3 S4 CONECT FE1 3 S2 S3 S4 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 NI FE3 FE4 CONECT S2 3 FE1 FE3 FE4 CONECT S3 3 NI FE1 FE4 CONECT S4 3 NI FE1 FE3 END HET WCC 8 HETSYN WCC C CLUSTER CUBANE HETNAM WCC FE(3)-NI(1)-S(4) CLUSTER FORMUL WCC Fe3 Ni1 S4 RESIDUE WCR 36 CONECT C1 4 O1 N2 N3 CA1 CONECT N1 3 CA1 HN1 HN CONECT O1 2 C1 HO1 CONECT C2 3 O2 N3 CA2 CONECT N2 3 C1 CA2 HN2 CONECT O2 1 C2 CONECT C3 3 O3 CA3 OXT CONECT N3 3 C1 C2 CA3 CONECT O3 1 C3 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA1 4 C1 N1 HA1 HA1A CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT OXT 2 C3 HXT CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HA1 1 CA1 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HN 1 N1 CONECT HA1A 1 CA1 END HET WCR 36 HETNAM WCR [(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylid HETNAM 2 WCR ene)-5-oxoimidazolidin-1-yl]acetic acid FORMUL WCR C13 H15 N3 O5 RESIDUE WCX 68 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C30 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C26 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 C24 CONECT N09 2 C08 C10 CONECT C08 3 N09 N07 H08 CONECT N07 3 C06 C08 C23 CONECT C23 3 N07 C22 C10 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C12 H21 CONECT C12 3 C21 O13 C11 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 C20 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C19 CONECT C18 4 N17 H181 H182 H183 CONECT C19 4 N17 C20 H191 H192 CONECT C20 4 C14 C19 H201 H202 CONECT C11 3 C12 C10 H11 CONECT C10 3 N09 C23 C11 CONECT C24 3 C06 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C04 C25 C27 CONECT C27 3 C26 N28 O29 CONECT N28 3 C27 H281 H282 CONECT O29 1 C27 CONECT C30 3 C02 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 F39 F38 F37 CONECT F39 1 C36 CONECT F38 1 C36 CONECT F37 1 C36 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H24 1 C24 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET WCX 68 HETNAM WCX 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL HETNAM 2 WCX }-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE FORMUL WCX C29 H29 F3 N4 O3 RESIDUE WDL 12 CONECT NAE 2 CAH CAG CONECT CAH 3 NAE OAB N6 CONECT OAB 2 CAH HAB CONECT N6 2 CAH CAI CONECT CAI 3 N6 NAF OAC CONECT NAF 2 CAI CAG CONECT OAC 2 CAI HAC CONECT CAG 3 NAE NAF OAA CONECT OAA 2 CAG HAA CONECT HAB 1 OAB CONECT HAC 1 OAC CONECT HAA 1 OAA END HET WDL 12 HETSYN WDL Cyanuric Acid HETNAM WDL 1,3,5-triazine-2,4,6-triol FORMUL WDL C3 H3 N3 O3 RESIDUE WDR 42 CONECT CAA 3 NAB NAQ OAS CONECT NAB 3 CAA CAC HNAB CONECT CAC 3 NAB CAD CAO CONECT CAD 3 CAC CAE CAF CONECT CAE 4 CAD NAQ OAT HAE CONECT CAF 3 CAD CAG HAF CONECT CAG 3 CAF CAH CAP CONECT CAH 3 CAG CAI CAL CONECT CAI 3 CAH OAJ CAK CONECT OAJ 2 CAI NAM CONECT CAK 4 CAI HAK HAKA HAKB CONECT CAL 3 CAH NAM CAN CONECT NAM 2 OAJ CAL CONECT CAN 4 CAL HAN HANA HANB CONECT CAO 3 CAC CAP HAO CONECT CAP 3 CAG CAO HAP CONECT NAQ 3 CAA CAE CAR CONECT CAR 4 NAQ HAR HARA HARB CONECT OAS 1 CAA CONECT OAT 2 CAE CAU CONECT CAU 4 OAT CAV HAU HAUA CONECT CAV 4 CAU OAW HAV HAVA CONECT OAW 2 CAV HOAW CONECT HNAB 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HOAW 1 OAW END HET WDR 42 HETNAM WDR (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethox HETNAM 2 WDR y)-3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL WDR C16 H19 N3 O4 RESIDUE WF3 50 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 O7 H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 H8 H8A H8B CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 O16 H15 H15A CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 N31 CONECT C18 3 C17 C19 N23 CONECT C19 4 C18 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT N23 2 C18 C24 CONECT C24 3 N23 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H27 H27A H27B CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C24 C29 N31 CONECT N31 2 C17 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET WF3 50 HETNAM WF3 methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluorometh HETNAM 2 WF3 yl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate FORMUL WF3 C22 H19 F3 N2 O4 RESIDUE WFE 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C29 CONECT C4 3 C3 N5 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 N7 C29 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C29 CONECT N11 3 C10 C12 C28 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N15 C16 C28 CONECT N15 3 C14 HN15 HN1A CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C23 C26 H25 CONECT C26 3 C20 C25 F27 CONECT F27 1 C26 CONECT C28 4 N11 C14 H28 H28A CONECT C29 3 C3 C6 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN5 1 N5 END HET WFE 51 HETNAM WFE N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 WFE 4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide FORMUL WFE C20 H22 F2 N6 O1 RESIDUE WFF 36 CONECT C1 3 C3 C7 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C10 H3 CONECT C4 3 C2 C11 H4 CONECT C5 3 C7 C9 H5 CONECT C6 3 C11 C12 H6 CONECT C7 3 C1 C5 C14 CONECT C8 3 C2 C12 C13 CONECT C9 3 C5 C10 N19 CONECT C10 3 C3 C9 O22 CONECT C11 3 C4 C6 F24 CONECT C12 3 C6 C8 F25 CONECT C13 3 C8 C14 C15 CONECT C14 3 C7 C13 C17 CONECT C15 3 C13 O20 O23 CONECT C16 3 C18 N19 O21 CONECT C17 4 C14 O23 H7 H8 CONECT C18 4 C16 O22 H9 H10 CONECT N19 3 C9 C16 H11 CONECT O20 1 C15 CONECT O21 1 C16 CONECT O22 2 C10 C18 CONECT O23 2 C15 C17 CONECT F24 1 C11 CONECT F25 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 N19 END HET WFF 36 HETNAM WFF 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]- HETNAM 2 WFF 2H-1,4-benzoxazin-3(4H)-one FORMUL WFF C18 H11 F2 N1 O4 RESIDUE WFG 39 CONECT C1 3 C4 C9 H1 CONECT C2 3 C5 C8 H2 CONECT C3 3 C6 C8 H3 CONECT C4 3 C1 C11 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C9 C10 H7 CONECT C8 3 C2 C3 C13 CONECT C9 3 C1 C7 C14 CONECT C10 3 C7 C11 N20 CONECT C11 3 C4 C10 O23 CONECT C12 3 C5 C6 F25 CONECT C13 3 C8 C14 C15 CONECT C14 3 C9 C13 C18 CONECT C15 3 C13 O21 O24 CONECT C16 3 C17 N20 O22 CONECT C17 4 C16 O23 H8 H9 CONECT C18 4 C14 C19 O24 H10 CONECT C19 4 C18 H11 H12 H13 CONECT N20 3 C10 C16 H14 CONECT O21 1 C15 CONECT O22 1 C16 CONECT O23 2 C11 C17 CONECT O24 2 C15 C18 CONECT F25 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 N20 END HET WFG 39 HETNAM WFG 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofu HETNAM 2 WFG ran-3-yl]-2H-1,4-benzoxazin-3(4H)-one FORMUL WFG C19 H14 F1 N1 O4 RESIDUE WFP 23 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT F1 1 CE1 CONECT F2 1 CE2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 F1 CZ CD1 CONECT CE2 3 F2 CZ CD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET WFP 23 HETNAM WFP 3,5-difluoro-L-phenylalanine FORMUL WFP C9 H9 F2 N1 O2 RESIDUE WGZ 65 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C29 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 S24 CONECT N07 3 C06 C08 C23 CONECT C08 3 N07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C23 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O14 C22 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C21 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C20 CONECT C19 4 N18 H191 H192 H193 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C13 C23 H22 CONECT C23 3 N07 C10 C22 CONECT S24 2 C06 C25 CONECT C25 3 C04 S24 C26 CONECT C26 3 C25 N27 O28 CONECT N27 3 C26 H271 H272 CONECT O28 1 C26 CONECT C29 3 C02 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 F36 F37 F38 CONECT F36 1 C35 CONECT F37 1 C35 CONECT F38 1 C35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET WGZ 65 HETNAM WGZ 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL HETNAM 2 WGZ }-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE HETNAM 3 WGZ -2-CARBOXAMIDE FORMUL WGZ C27 H27 F3 N4 O3 S1 RESIDUE WH6 47 CONECT CAZ 3 CAN CAY CAV CONECT CAN 3 CAZ CAH HAN CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAY HAL CONECT CAY 3 CAZ CAL CAM CONECT CAM 3 CAY CAI HAM CONECT CAI 3 CAM CAJ HAI CONECT CAJ 3 CAI CAV HAJ CONECT CAV 3 CAZ CAJ CAR CONECT CAR 4 CAV CBC HAR HARA CONECT CBC 4 CAR CAQ N1 HBC CONECT CAQ 4 CBC CAS HAQ HAQA CONECT CAS 3 CAQ OAE OAA CONECT OAE 1 CAS CONECT OAA 2 CAS H16 CONECT N1 3 CBC CAX CAW CONECT CAX 3 N1 OAD CBB CONECT OAD 1 CAX CONECT CBB 3 CAX CAP CBA CONECT CAP 3 CBB CAU HAP CONECT CAU 3 CAP CAT CAK CONECT CAT 3 CAU OAF OAB CONECT OAF 2 CAT H17 CONECT OAB 1 CAT CONECT CAK 3 CAU CAO HAK CONECT CAO 3 CAK CBA HAO CONECT CBA 3 CBB CAO CAW CONECT CAW 3 N1 CBA OAC CONECT OAC 1 CAW CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBC 1 CBC CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H16 1 OAA CONECT H17 1 OAF END HET WH6 47 HETNAM WH6 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-d HETNAM 2 WH6 ioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid FORMUL WH6 C23 H17 N1 O6 RESIDUE WHF 24 CONECT CAE 3 CAC CAO HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC SAJ HAD CONECT SAJ 2 CAD CAO CONECT CAO 3 CAE SAJ CAL CONECT CAL 3 CAO OAB CAF CONECT OAB 1 CAL CONECT CAF 4 CAL CAG HAF1 HAF2 CONECT CAG 4 CAF CAN HAG1 HAG2 CONECT CAN 3 CAG SAK NAI CONECT SAK 2 CAN CAM CONECT NAI 2 CAN NAH CONECT NAH 2 NAI CAM CONECT CAM 3 SAK NAH NAA CONECT NAA 3 CAM HAA1 HAA2 CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET WHF 24 HETNAM WHF 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN HETNAM 2 WHF -1-ONE FORMUL WHF C9 H9 N3 O1 S2 RESIDUE WHJ 51 CONECT O1 1 C9 CONECT C9 3 O1 N1 C8 CONECT N1 3 C9 C7 H1 CONECT C7 3 N1 C6 C2 CONECT C6 3 C7 O2 C5 CONECT O2 2 C6 H2 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C8 3 C9 C1 H8 CONECT C1 3 C8 C2 HA CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 C10 CONECT C10 4 C3 O4 C11 H10 CONECT O4 2 C10 HB CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C12 HC CONECT C12 4 N2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O3 C17 CONECT O3 2 C18 C21 CONECT C21 4 O3 H211 H212 H213 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2 1 O2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 C1 CONECT H10 1 C10 CONECT HB 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC 1 N2 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET WHJ 51 HETNAM WHJ CARMOTEROL FORMUL WHJ C21 H24 N2 O4 RESIDUE WHU 40 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 N07 CONECT N03 2 C02 C04 CONECT C04 3 N03 CL C06 CONECT CL 1 C04 CONECT C06 3 C04 N07 C08 CONECT N07 3 C02 C06 H07 CONECT C08 3 C06 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C28 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 BR C17 CONECT BR 1 C15 CONECT C17 3 C15 O18 C28 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C27 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL2 C23 CONECT CL2 1 C21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 3 C19 C24 H27 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT C28 3 C12 C17 F29 CONECT F29 1 C28 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H07 1 N07 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H23 1 C23 END HET WHU 40 HETNAM WHU 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy) HETNAM 2 WHU -2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5- HETNAM 3 WHU carboxamide FORMUL WHU C18 H11 Br1 Cl2 F1 N5 O2 RESIDUE WI2 44 CONECT CAL 4 CAJ NAX HAL1 HAL2 CONECT CAJ 4 CAL CAW HAJ1 HAJ2 CONECT CAW 4 CAJ CAQ CAK HAW CONECT CAQ 3 CAW OAD OAC CONECT OAD 1 CAQ CONECT OAC 2 CAQ HAC CONECT CAK 4 CAW CAM HAK1 HAK2 CONECT CAM 4 CAK NAX HAM1 HAM2 CONECT NAX 3 CAL CAM CAV CONECT CAV 3 NAX NAO CAR CONECT NAO 2 CAV CAU CONECT CAR 3 CAV NAB NAN CONECT NAB 3 CAR HAB1 HAB2 CONECT NAN 2 CAR CAH CONECT CAH 3 NAN CAU HAH CONECT CAU 3 NAO CAH CAT CONECT CAT 3 CAU CAI CAG CONECT CAI 3 CAT CAS HAI CONECT CAG 3 CAT CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAS HAF CONECT CAS 3 CAI CAF OAP CONECT OAP 2 CAS CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAC 1 OAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET WI2 44 HETNAM WI2 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4 HETNAM 2 WI2 -carboxylic acid FORMUL WI2 C17 H20 N4 O3 RESIDUE WI4 29 CONECT CL 1 CAJ CONECT CAJ 3 CL CAI CAK CONECT CAI 3 CAJ CAA HAI CONECT CAA 3 CAI CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAK HAC CONECT CAK 3 CAJ CAC NAL CONECT NAL 3 CAK CAM H10 CONECT CAM 3 NAL NAN NAD CONECT NAN 2 CAM CAO CONECT NAD 2 CAM CAE CONECT CAE 3 NAD NAF HAE CONECT NAF 2 CAE CAO CONECT CAO 3 NAN NAF NAP CONECT NAP 3 CAO CAQ CAG CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAH HAR CONECT CAH 3 CAR CAG HAH CONECT CAG 3 NAP CAH HAG CONECT HAI 1 CAI CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAQ 1 CAQ CONECT HAG 1 CAG CONECT HAR 1 CAR CONECT HAH 1 CAH CONECT H10 1 NAL END HET WI4 29 HETNAM WI4 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine FORMUL WI4 C13 H10 Cl1 N5 RESIDUE WIA 25 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT O1 2 C1 CM CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 S1 H6 CONECT S1 1 C6 CONECT H1 1 C1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET WIA 25 HETNAM WIA METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO-6,2-PYRANOSIDE FORMUL WIA C7 H12 O5 S1 RESIDUE WIN 75 CONECT C1D 4 C2C H1D H1DA H1DB CONECT C2C 4 C1D C1E C1V H2C CONECT C1E 4 C2C H1E H1EA H1EB CONECT C1V 3 C2C C1B C1N CONECT C1B 4 C1V H1B H1BA H1BB CONECT C1N 3 C1V C1W H1N CONECT C1W 3 C1N O1G O1T CONECT O1G 1 C1W CONECT O1T 2 C1W C2F CONECT C2F 4 O1T C2K C1Z H2F CONECT C2K 4 C2F C2M C2L H2K CONECT C2M 4 C2K C1O C2J C2G CONECT C1O 4 C2M O1S H1O H1OA CONECT O1S 2 C1O C2L CONECT C2L 4 C2K O1S C2A C2E CONECT C2A 3 C2L O1J O1R CONECT O1J 1 C2A CONECT O1R 2 C2A C1A CONECT C1A 4 O1R H1A H1AA H1AB CONECT C2E 4 C2L O1M C2D H2E CONECT O1M 2 C2E HO1M CONECT C2D 4 C2E O1L C2J H2D CONECT O1L 2 C2D HO1L CONECT C2J 4 C2M C2D C2I H2J CONECT C2I 4 C2J C1F C1P C2H CONECT C1F 4 C2I H1F H1FA H1FB CONECT C1P 4 C2I C1X H1P H1PA CONECT C1X 3 C1P O1H C2B CONECT O1H 1 C1X CONECT C2B 3 C1X O1K C1Y CONECT O1K 2 C2B H35 CONECT C1Y 3 C2B C1C C2H CONECT C1C 4 C1Y H1C H1CA H36 CONECT C2H 4 C2I C1Y C1Q H2H CONECT C1Q 4 C2H C2G H1Q H1QA CONECT C2G 4 C2M C1Q O1U H2G CONECT O1U 2 C2G C1Z CONECT C1Z 3 C2F O1U O1I CONECT O1I 1 C1Z CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H2C 1 C2C CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT H1EB 1 C1E CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1N 1 C1N CONECT H2F 1 C2F CONECT H2K 1 C2K CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H2E 1 C2E CONECT HO1M 1 O1M CONECT H2D 1 C2D CONECT HO1L 1 O1L CONECT H2J 1 C2J CONECT H1F 1 C1F CONECT H1FA 1 C1F CONECT H1FB 1 C1F CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2H 1 C2H CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H2G 1 C2G CONECT H35 1 O1K CONECT H36 1 C1C END HET WIN 75 HETSYN WIN Bruceantin, Picras-3-en-21-oic acid, (11beta,12alpha,15 HETSYN 2 WIN beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epo HETSYN 3 WIN xy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid HETSYN 4 WIN methyl ester HETNAM WIN methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13be HETNAM 2 WIN ta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,1 HETNAM 3 WIN 1,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oa HETNAM 4 WIN te FORMUL WIN C28 H36 O11 RESIDUE WJ1 21 CONECT O2 2 C9 H1 CONECT C9 3 O2 O1 C8 CONECT O1 1 C9 CONECT C8 4 C9 CL1 C7 H2 CONECT CL1 1 C8 CONECT C7 4 C8 C6 H3 H4 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C1 C3 H9 CONECT H1 1 O2 CONECT H2 1 C8 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 END HET WJ1 21 HETNAM WJ1 (S)-2-chloro-3-phenylpropanoic acid FORMUL WJ1 C9 H9 Cl1 O2 RESIDUE WJ2 21 CONECT CL1 1 C02 CONECT C02 4 CL1 C03 C06 H1 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H2 CONECT O05 1 C03 CONECT C06 4 C02 C07 H3 H4 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C07 C11 H9 CONECT H1 1 C02 CONECT H2 1 O04 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 END HET WJ2 21 HETNAM WJ2 (2R)-2-chloro-3-phenylpropanoic acid FORMUL WJ2 C9 H9 Cl1 O2 RESIDUE WLM 55 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 N8 O9 CONECT C5 3 C2 C10 H5 CONECT O6 2 C2 C11 CONECT C7 3 C3 C10 CL CONECT N8 3 C4 C13 H8 CONECT O9 1 C4 CONECT C10 3 C5 C7 H10 CONECT C11 4 O6 H111 H112 H113 CONECT CL 1 C7 CONECT C13 4 N8 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 S21 CONECT S21 4 C20 N22 O23 O24 CONECT N22 3 S21 C25 H22 CONECT O23 1 S21 CONECT O24 1 S21 CONECT C25 3 N22 S26 N27 CONECT S26 2 C25 C28 CONECT N27 2 C25 N29 CONECT C28 3 S26 N29 C30 CONECT N29 2 N27 C28 CONECT C30 4 C28 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET WLM 55 HETNAM WLM 5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADI HETNAM 2 WLM AZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE FORMUL WLM C21 H23 Cl1 N4 O4 S2 RESIDUE WLU 26 CONECT N 3 CN CA H1 CONECT CN 4 N H3 H4 H5 CONECT CA 4 N CB C H6 CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CG1 CG2 H9 CONECT CG1 4 CG O4 H10 H11 CONECT O4 2 CG1 H12 CONECT CG2 4 CG H13 H14 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H16 CONECT H1 1 N CONECT H3 1 CN CONECT H4 1 CN CONECT H5 1 CN CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG1 CONECT H11 1 CG1 CONECT H12 1 O4 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H15 1 CG2 CONECT H16 1 OXT END HET WLU 26 HETNAM WLU (4R)-5-hydroxy-N-methyl-L-leucine FORMUL WLU C7 H15 N1 O3 RESIDUE WM9 38 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 O7 C9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N8 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 O7 H61C H62C CONECT O7 2 C2 C6 CONECT N8 3 C4 H81N H82N CONECT C9 3 C2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL CONECT C20 3 C15 C19 H20 CONECT CL 1 C19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 END HET WM9 38 HETNAM WM9 (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro- HETNAM 2 WM9 1,3-oxazin-4-amine FORMUL WM9 C17 H17 Cl1 N2 O1 RESIDUE WMJ 48 CONECT OAD 1 CAX CONECT CAX 3 OAD NAQ NBC CONECT NAQ 3 CAX CAW HAQ CONECT CAW 3 NAQ OAC CAT CONECT OAC 1 CAW CONECT CAT 3 CAW CAA CAL CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT CAL 3 CAT NBC HAL CONECT NBC 3 CAX CAL CBA CONECT CBA 4 NBC OAR CAN HBA CONECT OAR 2 CBA CAZ CONECT CAN 4 CBA CAY HAN1 HAN2 CONECT CAY 4 CAN OAE CAZ HAY CONECT OAE 2 CAY HAE CONECT CAZ 4 OAR CAY CAM HAZ CONECT CAM 4 CAZ NAO HAM1 HAM2 CONECT NAO 3 CAM CAS HAO CONECT CAS 3 NAO OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAU HAP CONECT CAU 3 NAP CAI CAH CONECT CAI 3 CAU CAK HAI CONECT CAK 3 CAI CAV HAK CONECT CAH 3 CAU CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAK CAJ NBB CONECT NBB 3 CAV OAG OAF CONECT OAG 1 NBB CONECT OAF 1 NBB CONECT HAQ 1 NAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL 1 CAL CONECT HBA 1 CBA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO 1 NAO CONECT HAP 1 NAP CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET WMJ 48 HETNAM WMJ 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimi HETNAM 2 WMJ din-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophen HETNAM 3 WMJ yl)urea FORMUL WMJ C17 H19 N5 O7 RESIDUE WMP 64 CONECT CAI 3 CAG CBA H1 CONECT CAG 3 CAI CAF H2 CONECT CAF 3 CAG CAH H3 CONECT CAH 3 CAF CAJ H4 CONECT CAJ 3 CAH CBA H5 CONECT CBA 3 CAI CAJ CBG CONECT CBG 4 CBA OAB CBB H6 CONECT OAB 2 CBG H7 CONECT CBB 3 CBG CAN CAK CONECT CAN 3 CBB CBD H8 CONECT CBD 3 CAN CBC BA CONECT CAK 3 CBB CAL H9 CONECT CAL 3 CAK CBC H10 CONECT CBC 3 CBD CAL CAP CONECT CAP 4 CBC OAU H11 H12 CONECT OAU 2 CAP BA CONECT BA 4 CBD OAU O3' O2' CONECT O3' 2 BA C3' CONECT O2' 2 BA C2' CONECT C2' 4 O2' C3' C1' H13 CONECT C3' 4 O3' C2' C4' H14 CONECT C4' 4 C3' C5' O4' H15 CONECT C5' 4 C4' O5' H16 H17 CONECT O5' 2 C5' PBM CONECT PBM 4 O5' OAD OAE OAC CONECT OAD 1 PBM CONECT OAE 2 PBM H18 CONECT OAC 2 PBM H19 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 CAI CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 CAJ CONECT H6 1 CBG CONECT H7 1 OAB CONECT H8 1 CAN CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 C2' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' xxCONECT H18 1 OAE xxCONECT H19 1 OAC CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET WMP 64 HETNAM WMP [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(p HETNAM 2 WMP henyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3. HETNAM 3 WMP 0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5 HETNAM 4 WMP -triene]-8-yl]methyl dihydrogen phosphate FORMUL WMP C24 H24 B1 N5 O9 P1 1- RESIDUE WO2 82 CONECT O1 2 W7 W8 CONECT O2 2 W3 W4 CONECT O3 2 W11 W12 CONECT O4 2 W5 W6 CONECT O5 2 W1 W2 CONECT O6 2 W9 W10 CONECT O7 2 W1 W5 CONECT O8 2 W3 W11 CONECT O9 2 W7 W9 CONECT O10 2 W11 W16 CONECT O11 2 W3 W16 CONECT O12 2 W9 W18 CONECT O13 2 W7 W18 CONECT O14 2 W1 W9 CONECT O15 2 W3 W7 CONECT O16 2 W5 W11 CONECT O17 2 W16 W17 CONECT O18 2 W17 W18 CONECT O19 2 W16 W18 CONECT O20 1 W9 CONECT O21 1 W1 CONECT O22 1 W5 CONECT O23 1 W11 CONECT O24 1 W3 CONECT O25 1 W7 CONECT O26 1 W18 CONECT O27 1 W17 CONECT O28 2 W2 W6 CONECT O29 2 W4 W12 CONECT O30 2 W8 W10 CONECT O31 2 W2 W14 CONECT O32 2 W6 W14 CONECT O33 2 W12 W13 CONECT O34 2 W4 W13 CONECT O35 2 W10 W15 CONECT O36 2 W8 W15 CONECT O37 2 W2 W10 CONECT O38 2 W4 W8 CONECT O39 2 W6 W12 CONECT O40 2 W13 W14 CONECT O41 2 W14 W15 CONECT O42 2 W13 W15 CONECT O43 1 W10 CONECT O44 1 W2 CONECT O45 1 W6 CONECT O46 1 W12 CONECT O47 1 W4 CONECT O48 1 W8 CONECT O49 1 W15 CONECT O50 1 W14 CONECT O51 1 W13 CONECT O52 2 W1 W17 CONECT O53 2 W5 W17 CONECT O54 1 W16 CONECT P1 4 OP1 OP2 OP3 OP4 CONECT OP1 3 W5 W11 P1 CONECT OP2 3 W3 W7 P1 CONECT OP3 3 W1 W9 P1 CONECT OP4 4 W16 W17 W18 P1 CONECT P2 4 OP5 OP6 OP7 OP8 CONECT OP5 3 W6 W12 P2 CONECT OP6 3 W4 W8 P2 CONECT OP7 3 W2 W10 P2 CONECT OP8 4 W13 W14 W15 P2 END HET WO2 82 HETNAM WO2 OCTADECATUNGSTENYL DIPHOSPHATE FORMUL WO2 O62 P2 W18 RESIDUE WO3 16 CONECT O 3 WA WB WC CONECT O1A 1 WA CONECT O2A 1 WA CONECT O3A 2 WA WB CONECT O4A 1 WA CONECT O1B 1 WB CONECT O2B 1 WB CONECT O3B 2 WB WC CONECT O4B 1 WB CONECT O1C 1 WC CONECT O2C 1 WC CONECT O3C 2 WA WC CONECT O4C 1 WC END HET WO3 16 HETNAM WO3 TRI-TUNGSTEN(VI) OXIDE COMPLEX FORMUL WO3 O13 W3 RESIDUE WO4 5 CONECT W 4 O1 O2 O3 O4 CONECT O1 1 W CONECT O2 1 W CONECT O3 1 W CONECT O4 1 W END HET WO4 5 HETNAM WO4 TUNGSTATE(VI)ION FORMUL WO4 O4 W1 2- RESIDUE WO5 11 CONECT O1 2 W H1 CONECT O2 2 W H2 CONECT O3 2 W H3 CONECT O4 2 W H4 CONECT O5 2 W H5 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 END HET WO5 11 HETNAM WO5 TUNGSTATE(VI) ION FORMUL WO5 H5 O5 W1 RESIDUE WO6 5 CONECT W 4 O1 O2 O3 O4 CONECT O1 1 W CONECT O2 1 W CONECT O3 1 W CONECT O4 1 W END HET WO6 5 HETNAM WO6 trioxido(oxo)tungsten FORMUL WO6 O4 W1 3- RESIDUE WOE 26 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL1 N13 CONECT CL1 1 C11 CONECT N13 2 C11 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 H151 H152 CONECT N16 2 C9 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H151 1 N15 CONECT H152 1 N15 END HET WOE 26 HETNAM WOE 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE FORMUL WOE C11 H10 Cl1 N3 O1 RESIDUE WOP 60 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C4 C14 H8 CONECT C9 3 C5 C15 H9 CONECT C10 3 C6 C15 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C16 C18 C19 CONECT C14 3 C7 C8 C24 CONECT C15 3 C9 C10 C26 CONECT C16 3 C11 C13 C25 CONECT C17 3 C12 C18 O34 CONECT C18 3 C13 C17 O35 CONECT C19 3 C13 O30 O31 CONECT C20 3 C26 N27 O32 CONECT C21 3 N28 N29 O33 CONECT C22 4 O34 O35 H221 H222 CONECT C23 4 N29 H231 H232 H233 CONECT C24 4 C14 N27 H241 H242 CONECT C25 4 C16 N29 H251 H252 CONECT C26 4 C15 C20 N28 H26 CONECT N27 3 C20 C24 H27 CONECT N28 3 C21 C26 H28 CONECT N29 3 C21 C23 C25 CONECT O30 1 C19 CONECT O31 2 C19 H31 CONECT O32 1 C20 CONECT O33 1 C21 CONECT O34 2 C17 C22 CONECT O35 2 C18 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 O31 CONECT H27 1 N27 CONECT H28 1 N28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET WOP 60 HETNAM WOP 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylme HETNAM 2 WOP thyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxo HETNAM 3 WOP le-4-carboxylic acid FORMUL WOP C26 H25 N3 O6 RESIDUE WOW 49 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 N09 H08 H08A CONECT N09 3 C08 C10 C19 CONECT C10 4 N09 C11 C14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 S15 CONECT C14 4 C10 N13 H14 H14A CONECT S15 4 N13 C16 O17 O18 CONECT C16 4 S15 H16 H16A H16B CONECT O17 1 S15 CONECT O18 1 S15 CONECT C19 3 N09 C20 C27 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 2 C22 N24 CONECT N24 1 C23 CONECT C25 3 C22 CL26 C27 CONECT CL26 1 C25 CONECT C27 3 C19 C25 H27 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 END HET WOW 49 HETNAM WOW 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyr HETNAM 2 WOW rolidin-3-yl]amino}benzonitrile FORMUL WOW C20 H22 Cl1 N3 O2 S1 RESIDUE WP5 40 CONECT CAP 4 OAO HAP1 HAP2 HAP3 CONECT OAO 2 CAP C CONECT C 3 OAO O CA CONECT O 1 C CONECT CA 4 C N HA1C HA2C CONECT N 3 CA CAU CAK CONECT CAU 3 N CAW NAT CONECT CAW 4 CAU HAW1 HAW2 HAW3 CONECT NAT 2 CAU CAS CONECT CAS 3 NAT CAR CAJ CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAH HAQ CONECT CAH 3 CAQ BRA CAI CONECT BRA 1 CAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAS CAI CAK CONECT CAK 4 N CAJ CAE HAK CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAD HAA CONECT CAD 3 CAE CAA HAD CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAK 1 CAK CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA END HET WP5 40 HETNAM WP5 METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)- HETNAM 2 WP5 YL]ACETATE FORMUL WP5 C18 H17 Br1 N2 O2 RESIDUE WP6 44 CONECT CAD 3 CAA CAE HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAD CAF CAM CONECT CAM 4 CAE CAL NAN HAM CONECT CAL 3 CAM CAK CAT CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CL CAR CONECT CL 1 CAJ CONECT CAR 3 CAJ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAL CAS NAU CONECT NAU 2 CAT CAV CONECT CAV 3 NAU CAW NAN CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT NAN 3 CAM CAV CAO CONECT CAO 4 NAN CAP HAO1 HAO2 CONECT CAP 3 CAO CAX CAG CONECT CAX 3 CAP CAY HAX CONECT CAY 3 CAX CAQ HAY CONECT CAQ 3 CAY CAH HAQ CONECT CAH 3 CAQ CAG HAH CONECT CAG 3 CAP CAH HAG CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAX 1 CAX CONECT HAG 1 CAG CONECT HAY 1 CAY CONECT HAQ 1 CAQ CONECT HAH 1 CAH END HET WP6 44 HETNAM WP6 (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUI HETNAM 2 WP6 NAZOLINE FORMUL WP6 C22 H19 Cl1 N2 RESIDUE WP7 60 CONECT CAD 3 CAA CAE HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAD CAF CAN CONECT CAN 4 CAE CAM NAO HAN CONECT CAM 3 CAN CAL CAZ CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CLA CAX CONECT CLA 1 CAK CONECT CAX 3 CAK CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAM CAY NBA CONECT NBA 2 CAZ CBB CONECT CBB 3 NBA CBC NAO CONECT CBC 4 CBB HBC1 HBC2 HBC3 CONECT NAO 3 CAN CBB CAP CONECT CAP 4 NAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP NAR HAQ1 HAQ2 CONECT NAR 3 CAQ CAG CBD CONECT CAG 4 NAR CAH HAG1 HAG2 CONECT CAH 4 CAG NAS HAH1 HAH2 CONECT CBD 4 NAR CBE HBD1 HBD2 CONECT CBE 4 CBD NAS HBE1 HBE2 CONECT NAS 3 CAH CBE CAT CONECT CAT 3 NAS OAI CAU CONECT OAI 1 CAT CONECT CAU 3 CAT CBF OAV CONECT CBF 3 CAU CBG HBF CONECT CBG 3 CBF CAW HBG CONECT CAW 3 CBG OAV HAW CONECT OAV 2 CAU CAW CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HAW 1 CAW END HET WP7 60 HETNAM WP7 (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-Y HETNAM 2 WP7 L]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE FORMUL WP7 C26 H27 Cl1 N4 O2 RESIDUE WPA 27 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT CB 4 CA OB CG H5 CONECT OB 2 CB CB1 CONECT CB1 4 OB H6 H7 H8 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H9 CONECT CE1 3 CD1 CZ H10 CONECT CZ 3 CE1 CE2 H11 CONECT CE2 3 CZ CD2 H12 CONECT CD2 3 CG CE2 H13 CONECT O 1 C CONECT OXT 2 C H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB1 CONECT H7 1 CB1 CONECT H8 1 CB1 CONECT H9 1 CD1 CONECT H10 1 CE1 CONECT H11 1 CZ CONECT H12 1 CE2 CONECT H13 1 CD2 CONECT H14 1 OXT END HET WPA 27 HETNAM WPA (betaR)-beta-methoxy-L-phenylalanine FORMUL WPA C10 H13 N1 O3 RESIDUE WPE 48 CONECT CAD 3 CAA CAE HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAD CAF CAK CONECT CAK 4 CAE CAJ NAL HAK CONECT CAJ 3 CAK CAI CAT CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CL CAR CONECT CL 1 CAH CONECT CAR 3 CAH CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAJ CAS NAU CONECT NAU 2 CAT CAV CONECT CAV 3 NAU CAW NAL CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT NAL 3 CAK CAV CAM CONECT CAM 4 NAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAN CAP HAO CONECT CAP 3 NAO OAQ CAY CONECT OAQ 1 CAP CONECT CAY 3 CAP CAX OAZ CONECT CAX 3 CAY CBA HAX CONECT CBA 3 CAX CBB HBA CONECT CBB 3 CBA OAZ HBB CONECT OAZ 2 CAY CBB CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO 1 NAO CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HBB 1 CBB END HET WPE 48 HETNAM WPE N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-Y HETNAM 2 WPE L]ETHYL}FURAN-2-CARBOXAMIDE FORMUL WPE C22 H20 Cl1 N3 O2 RESIDUE WPF 51 CONECT CAR 4 NAQ HAR1 HAR2 HAR3 CONECT NAQ 3 CAR CAY CAP CONECT CAY 4 NAQ HAY1 HAY2 HAY3 CONECT CAP 4 NAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO NAM HAN1 HAN2 CONECT NAM 3 CAN CAW CAL CONECT CAW 3 NAM CAX NAV CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT NAV 2 CAW CAU CONECT CAU 3 NAV CAT CAK CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAI HAS CONECT CAI 3 CAS CL1 CAJ CONECT CL1 1 CAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAU CAJ CAL CONECT CAL 4 NAM CAK CAF HAL CONECT CAF 3 CAL CAG CAE CONECT CAG 3 CAF CAD HAG CONECT CAD 3 CAG CAC HAD CONECT CAC 3 CAD CAA CAB CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAB 3 CAC CAE HAB CONECT CAE 3 CAF CAB HAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL 1 CAL CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB 1 CAB END HET WPF 51 HETNAM WPF 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN- HETNAM 2 WPF 3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE FORMUL WPF C21 H26 Cl1 N3 RESIDUE WPH 72 CONECT C35 4 N36 H1 H2 H3 CONECT N36 3 C35 C39 C37 CONECT C39 4 N36 H5 H6 H7 CONECT C37 4 N36 C38 H8 H9 CONECT C38 4 C37 O34 H10 H11 CONECT O34 2 C38 C9 CONECT C9 3 O34 C10 C8 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C6 H13 CONECT C8 3 C9 C7 H14 CONECT C7 3 C8 C6 H15 CONECT C6 3 C11 C7 C2 CONECT C2 3 C6 O3 C1 CONECT O3 2 C2 C4 CONECT C1 3 C2 C5 H16 CONECT C5 3 C1 C4 C15 CONECT C4 3 O3 C5 N12 CONECT N12 2 C4 C13 CONECT C13 3 N12 N14 H17 CONECT N14 2 C13 C15 CONECT C15 3 C5 N14 N40 CONECT N40 3 C15 C16 H18 CONECT C16 4 N40 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H24 CONECT C19 3 C18 C20 H25 CONECT C20 3 C19 C21 H26 CONECT C21 3 C22 C20 N24 CONECT N24 3 C21 C25 H27 CONECT C25 3 N24 O33 N26 CONECT O33 1 C25 CONECT N26 3 C25 C27 H28 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C31 H31 CONECT C31 3 C30 C32 H32 CONECT C32 3 C27 C31 H33 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C35 CONECT H5 1 C39 CONECT H6 1 C39 CONECT H7 1 C39 CONECT H8 1 C37 CONECT H9 1 C37 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C8 CONECT H15 1 C7 CONECT H16 1 C1 CONECT H17 1 C13 CONECT H18 1 N40 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C23 CONECT H24 1 C22 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 N24 CONECT H28 1 N26 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C32 END HET WPH 72 HETNAM WPH 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3 HETNAM 2 WPH -d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea FORMUL WPH C31 H32 N6 O3 RESIDUE WPI 89 CONECT C1 3 C2 C3 O4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 O8 CONECT O4 2 C1 C9 CONECT C5 3 C2 C10 H1 CONECT O6 2 C2 C11 CONECT C7 3 C3 C10 H2 CONECT O8 2 C3 C12 CONECT C9 4 O4 H3 H4 H5 CONECT C10 3 C5 C7 C13 CONECT C11 4 O6 H6 H7 H8 CONECT C12 4 O8 H9 H10 H11 CONECT C13 3 C10 C14 H12 CONECT C14 3 C13 C16 H14 CONECT C16 4 C14 C18 H16 H17 CONECT C18 4 C16 C19 H18 H19 CONECT C19 4 C18 N20 H20 H21 CONECT N20 3 C19 C21 C22 CONECT C21 4 N20 C23 H23 H24 CONECT C22 4 N20 C24 H25 H26 CONECT C23 4 C21 N25 H27 H28 CONECT C24 4 C22 C26 H29 H30 CONECT N25 3 C23 C26 C27 CONECT C26 4 C24 N25 H32 H33 CONECT C27 4 N25 C28 H34 H35 CONECT C28 4 C27 C29 H36 H37 CONECT C29 4 C28 C30 H38 H39 CONECT C30 3 C29 C31 H40 CONECT C31 3 C30 C33 H42 CONECT C33 3 C31 C35 C36 CONECT C35 3 C33 C37 H44 CONECT C36 3 C33 C38 H45 CONECT C37 3 C35 C39 O40 CONECT C38 3 C36 C39 O41 CONECT C39 3 C37 C38 O42 CONECT O40 2 C37 C43 CONECT O41 2 C38 C44 CONECT O42 2 C39 C45 CONECT C43 4 O40 H46 H47 H48 CONECT C44 4 O41 H49 H50 H51 CONECT C45 4 O42 H52 H53 H54 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C30 CONECT H42 1 C31 CONECT H44 1 C35 CONECT H45 1 C36 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C44 CONECT H52 1 C45 CONECT H53 1 C45 CONECT H54 1 C45 END HET WPI 89 HETNAM WPI 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]- HETNAM 2 WPI 1,4-diazepane FORMUL WPI C33 H48 N2 O6 RESIDUE WPP 63 CONECT C 3 O CA NBB CONECT N 3 CA CAK HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NBB SBJ HB CONECT CAC 3 CAS CAW HAC CONECT CAE 4 CAF CAO NBB HAE CONECT CAF 4 CAE CAH CAI SBJ CONECT CAG 3 NAY NAZ OBG CONECT CAH 4 CAF HAH HAHA HAHB CONECT CAI 4 CAF HAI HAIA HAIB CONECT CAJ 4 CAR NAZ HAJ HAJA CONECT CAK 3 N CAM OBC CONECT CAL 4 CAQ HAL HALA HALB CONECT CAM 4 CAK CAS NAY HAM CONECT CAN 3 CAP NAZ OBI CONECT CAO 3 CAE OBE OBF CONECT CAP 3 CAN NBA OBH CONECT CAQ 4 CAL NBA HAQ HAQA CONECT CAR 4 CAJ NBA HAR HARA CONECT CAS 3 CAC CAM CAT CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAC CAV HAW CONECT NAY 3 CAG CAM HNAY CONECT NAZ 3 CAG CAJ CAN CONECT NBA 3 CAP CAQ CAR CONECT NBB 3 C CB CAE CONECT OBC 1 CAK CONECT OBE 2 CAO HBE CONECT OBF 1 CAO CONECT OBG 1 CAG CONECT OBH 1 CAP CONECT OBI 1 CAN CONECT SBJ 2 CB CAF CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HNAY 1 NAY CONECT HBE 1 OBE END HET WPP 63 HETSYN WPP (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-y HETSYN 2 WPP l)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7- HETSYN 3 WPP oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid HETNAM WPP Piperacillin FORMUL WPP C23 H27 N5 O7 S1 RESIDUE WQP 47 CONECT OAE 2 PAD HAE CONECT PAD 4 OAE OAA OAC OAH CONECT OAA 1 PAD CONECT OAC 2 PAD HAC CONECT OAH 2 PAD CAN CONECT CAN 4 OAH CAM CAO HAN CONECT CAM 3 CAN OAV OAL CONECT OAV 1 CAM CONECT OAL 2 CAM HAL CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO OAW CAQ HAP CONECT OAW 2 CAP HAW CONECT CAQ 4 CAP NAI CAR HAQ CONECT NAI 3 CAQ CAF HAI CONECT CAF 3 NAI CAG OAB CONECT CAG 4 CAF HAG1 HAG2 HAG3 CONECT OAB 1 CAF CONECT CAR 4 CAQ OAX CAS HAR CONECT OAX 2 CAR HAX CONECT CAS 4 CAR OAJ CAT HAS CONECT OAJ 2 CAS HAJ CONECT CAT 4 CAS OAY CAU HAT CONECT OAY 2 CAT HAY CONECT CAU 4 CAT OAK HAU1 HAU2 CONECT OAK 2 CAU HAK xxCONECT HAE 1 OAE xxCONECT HAC 1 OAC CONECT HAN 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL 1 OAL CONECT HAP 1 CAP CONECT HAW 1 OAW CONECT HAQ 1 CAQ CONECT HAI 1 NAI CONECT HAR 1 CAR CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAX 1 OAX CONECT HAS 1 CAS CONECT HAJ 1 OAJ CONECT HAT 1 CAT CONECT HAY 1 OAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAK 1 OAK END HET WQP 47 HETNAM WQP 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-M HETNAM 2 WQP ANNO-NONONIC ACID FORMUL WQP C11 H22 N1 O12 P1 RESIDUE WR1 55 CONECT O4 1 C15 CONECT C15 3 O4 O5 N2 CONECT O5 2 C15 C16 CONECT C16 4 O5 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N2 3 C15 C7 HN2 CONECT C7 4 N2 C8 C6 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C6 3 C7 O3 N1 CONECT O3 1 C6 CONECT N1 3 C6 C4 HN1 CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C3 3 C4 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 O1 H11A H12A CONECT O1 2 C1 HO1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT HO1 1 O1 END HET WR1 55 HETNAM WR1 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL HETNAM 2 WR1 -2-OXOBUTYL]-L-PHENYLALANINAMIDE FORMUL WR1 C22 H26 N2 O5 RESIDUE WR2 64 CONECT O 1 C CONECT C 3 O NAQ CA CONECT NAQ 3 C CAA HAQ CONECT CAA 4 NAQ HAA1 HAA2 HAA3 CONECT CA 4 C CB N HA CONECT CB 4 CA CAF CG2 CG1 CONECT CAF 4 CB HAF1 HAF2 HAF3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT N 3 CA CAY H CONECT CAY 3 N OAJ CBC CONECT OAJ 1 CAY CONECT CBC 4 CAY CAO CBB HBC CONECT CAO 4 CBC CBA HAO1 HAO2 CONECT CBA 4 CAO CAB CAC HBA CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CBB 4 CBC CAX CAN HBB CONECT CAX 3 CBB OAI NAR CONECT OAI 1 CAX CONECT NAR 3 CAX OAK HAR CONECT OAK 2 NAR HAK CONECT CAN 4 CBB NAS HAN1 HAN2 CONECT NAS 3 CAN CAV HAS CONECT CAV 3 NAS OAG CAZ CONECT OAG 1 CAV CONECT CAZ 3 CAV NAP SAU CONECT NAP 2 CAZ CAL CONECT CAL 3 NAP CAM HAL CONECT CAM 3 CAL SAU HAM CONECT SAU 2 CAZ CAM CONECT HAQ 1 NAQ CONECT HA 1 CA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H 1 N CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAR 1 NAR CONECT HAK 1 OAK CONECT HAS 1 NAS CONECT HAL 1 CAL CONECT HAM 1 CAM END HET WR2 64 HETNAM WR2 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROP HETNAM 2 WR2 YL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2- HETNAM 3 WR2 YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE FORMUL WR2 C20 H33 N5 O5 S1 RESIDUE WRA 42 CONECT C1 4 N2 N6 CM1 CM2 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 NH1 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 NH2 CONECT N6 3 C1 C5 O7 CONECT O7 2 N6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C17 CL3 CONECT C17 3 C12 C16 H17 CONECT CM1 4 C1 H11 H12 H13 CONECT CM2 4 C1 H21 H22 H23 CONECT NH1 3 C3 HH11 HH12 CONECT NH2 3 C5 HH21 HH22 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT CL3 1 C16 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H11 1 CM1 CONECT H12 1 CM1 CONECT H13 1 CM1 CONECT H21 1 CM2 CONECT H22 1 CM2 CONECT H23 1 CM2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET WRA 42 HETSYN WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOR HETSYN 2 WRA OPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE HETNAM WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6- HETNAM 2 WRA DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL WRA C14 H18 Cl3 N5 O2 RESIDUE WRB 42 CONECT C1 4 N2 N6 CM1 CM2 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 NH1 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 NH2 CONECT N6 3 C1 C5 O7 CONECT O7 2 N6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C17 H141 CONECT C15 3 C12 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C14 C16 BR CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT NH1 3 C3 HN11 HN12 CONECT NH2 3 C5 HN21 HN22 CONECT BR 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET WRB 42 HETSYN WRB BROMO-WR99210 HETNAM WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDR HETNAM 2 WRB O-[1,3,5]TRIAZINE-2,4-DIAMINE FORMUL WRB C14 H20 Br1 N5 O2 RESIDUE WRG 61 CONECT CAW 3 OAE CAB N CONECT OAE 1 CAW CONECT CAB 4 CAW HAB HABA HABB CONECT CAA 4 NAS HAA HAAA HAAB CONECT NH1 2 CZ HNH1 CONECT OAG 1 CAZ CONECT O 1 C CONECT CG 4 CD CB HG HGA CONECT CD 4 CG NE HD HDA CONECT CB 4 CG CA HB HBA CONECT NAS 3 CAA CAZ HNAS CONECT NE 3 CD CZ HNE CONECT NH2 3 CZ CAZ HNH2 CONECT N 3 CAW CA HN CONECT CZ 3 NH1 NE NH2 CONECT CAZ 3 OAG NAS NH2 CONECT C 3 O CA NBE CONECT CA 4 CB N C HA CONECT CAC 4 NBE HAC HACA HACB CONECT NBE 3 C CAC CBD CONECT CBD 4 NBE CAY CAR HBD CONECT CAY 3 CBD OAF OAI CONECT OAF 1 CAY CONECT CAR 4 CBD CBB HAR HARA CONECT CBB 3 CAR CAN CAM CONECT CAN 3 CBB CAL HAN CONECT CAL 3 CAN CAJ HAL CONECT CAJ 3 CAL CAK HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAM 3 CBB CAK HAM CONECT OAI 2 CAY HOA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNH1 1 NH1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAS 1 NAS CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HN 1 N CONECT HA 1 CA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBD 1 CBD CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HOA 1 OAI END HET WRG 61 HETNAM WRG (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbam HETNAM 2 WRG imidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propano HETNAM 3 WRG ic acid FORMUL WRG C20 H30 N6 O5 RESIDUE WRO 34 CONECT OAA 1 CAP CONECT CAP 3 OAA OAD CAS CONECT OAD 2 CAP H1 CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H12 CONECT CAU 3 NAN OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAC CAT CONECT OAC 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAK CAI CONECT CAK 3 CAQ CAR H8 CONECT CAR 3 CAK CAW CAJ CONECT CAW 4 CAR FAF FAG FAE CONECT FAF 1 CAW CONECT FAG 1 CAW CONECT FAE 1 CAW CONECT CAJ 3 CAR CAH H9 CONECT CAH 3 CAJ CAI H10 CONECT CAI 3 CAQ CAH H11 CONECT H1 1 OAD CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 NAN END HET WRO 34 HETNAM WRO 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3, HETNAM 2 WRO 6-tetrahydropyrimidine-4-carboxylic acid FORMUL WRO C14 H11 F3 N2 O4 RESIDUE WRP 44 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB N H2 CONECT CB 4 CA CG OB H3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H4 CONECT NE1 3 CD1 C1 CE2 CONECT C1 4 NE1 C3 C4 C2 CONECT C3 4 C1 H5 H6 H7 CONECT C4 4 C1 C5 O6 H8 CONECT C5 4 C4 H9 H10 H11 CONECT O6 2 C4 H12 CONECT C2 4 C1 H13 H14 H15 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 H16 CONECT CH2 3 CZ2 CZ3 H17 CONECT CZ3 3 CH2 CE3 H18 CONECT CE3 3 CZ3 CD2 H19 CONECT CD2 3 CG CE2 CE3 CONECT OB 2 CB H20 CONECT N 3 CA H21 H22 CONECT OXT 2 C H1 CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CD1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 O6 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 CZ2 CONECT H17 1 CH2 CONECT H18 1 CZ3 CONECT H19 1 CE3 CONECT H20 1 OB CONECT H21 1 N CONECT H22 1 N CONECT H1 1 OXT END HET WRP 44 HETNAM WRP (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2- HETNAM 2 WRP yl]-L-tryptophan FORMUL WRP C16 H22 N2 O4 RESIDUE WRR 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O3 HC4 CONECT C5 4 C4 HC1 HA2 HC3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 HC01 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 HC21 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 HC51 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 HC71 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 HO3 CONECT O4 2 C14 HO4 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HC1 1 C5 CONECT HA2 1 C5 CONECT HC3 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET WRR 41 HETSYN WRR WARFARIN R-(+) HETNAM WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME HETNAM 2 WRR N-2-ONE FORMUL WRR C19 H18 O4 RESIDUE WRS 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O3 HC4 CONECT C5 4 C4 HC1 HA2 HC3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 HC01 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 HC21 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 HC51 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 HC71 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 HO3 CONECT O4 2 C14 HO4 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HC1 1 C5 CONECT HA2 1 C5 CONECT HC3 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET WRS 41 HETSYN WRS WARFARIN S-(-) HETNAM WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME HETNAM 2 WRS N-2-ONE FORMUL WRS C19 H18 O4 RESIDUE WS1 66 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 O4' C3' C5' H9 CONECT C5' 4 C4' N11 H10 H11 CONECT N11 3 C5' C12 H12 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 N19 C20 CONECT N19 2 C14 C18 CONECT C20 4 C18 O21 H16 H17 CONECT O21 2 C20 C22 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 N11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C20 CONECT C22 4 O21 C23 O27 H18 CONECT C23 4 C22 C24 O32 H19 CONECT C24 4 C23 C25 O31 H20 CONECT C25 4 C24 C26 O30 H21 CONECT C26 4 C25 O27 C28 H22 CONECT O27 2 C22 C26 CONECT C28 4 C26 O29 H23 H24 CONECT O29 2 C28 H25 CONECT O30 2 C25 H26 CONECT O31 2 C24 H27 CONECT O32 2 C23 H28 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 O29 CONECT H26 1 O30 CONECT H27 1 O31 CONECT H28 1 O32 END HET WS1 66 HETNAM WS1 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridin HETNAM 2 WS1 e-5'-yl)picolinamide FORMUL WS1 C22 H28 N4 O12 RESIDUE WS2 66 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 O4' C3' C5' H9 CONECT C5' 4 C4' N11 H10 H11 CONECT N11 3 C5' C12 H12 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 N19 C20 CONECT N19 2 C14 C18 CONECT C20 4 C18 O1' H16 H17 CONECT O1' 2 C20 C11 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 N11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C20 CONECT C11 4 O1' C22 O66 H18 CONECT C22 4 C11 C33 H19 O73 CONECT C33 4 C22 C44 H21 O72 CONECT C44 4 C33 C55 H23 O71 CONECT C55 4 C44 O66 H25 C77 CONECT O66 2 C11 C55 CONECT H18 1 C11 CONECT H19 1 C22 CONECT H21 1 C33 CONECT H23 1 C44 CONECT H25 1 C55 CONECT C77 4 C55 O70 H26 H27 CONECT O70 2 C77 H28 CONECT H26 1 C77 CONECT H27 1 C77 CONECT H28 1 O70 CONECT O71 2 C44 H20 CONECT O72 2 C33 H22 CONECT O73 2 C22 H24 CONECT H20 1 O71 CONECT H22 1 O72 CONECT H24 1 O73 END HET WS2 66 HETNAM WS2 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxylurid HETNAM 2 WS2 ine-5'-yl)picolinamide FORMUL WS2 C22 H28 N4 O12 RESIDUE WS3 66 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C11 CONECT C11 4 N1 O44 C22 H4 CONECT O44 2 C11 C44 CONECT C22 4 C11 O22 C33 H5 CONECT O22 2 C22 H6 CONECT C33 4 C22 O33 C44 H7 CONECT O33 2 C33 H8 CONECT C44 4 O44 C33 C55 H9 CONECT C55 4 C44 N11 H10 H11 CONECT N11 3 C55 C12 H12 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 N19 C20 CONECT N19 2 C14 C18 CONECT C20 4 C18 O1' H16 H17 CONECT O1' 2 C20 C1' CONECT C1' 4 O1' O5' C2' H18 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H19 CONECT C6' 4 C5' O6' H20 H21 CONECT O6' 2 C6' H22 CONECT C4' 4 C5' O4' C3' H23 CONECT O4' 2 C4' H24 CONECT C3' 4 C4' O3' C2' H25 CONECT O3' 2 C3' H26 CONECT C2' 4 C1' C3' O2' H27 CONECT O2' 2 C2' H28 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C22 CONECT H6 1 O22 CONECT H7 1 C33 CONECT H8 1 O33 CONECT H9 1 C44 CONECT H10 1 C55 CONECT H11 1 C55 CONECT H12 1 N11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C1' CONECT H19 1 C5' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 O6' CONECT H23 1 C4' CONECT H24 1 O4' CONECT H25 1 C3' CONECT H26 1 O3' CONECT H27 1 C2' CONECT H28 1 O2' END HET WS3 66 HETNAM WS3 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]p HETNAM 2 WS3 yridin-2-yl}carbonyl)amino]uridine FORMUL WS3 C22 H28 N4 O12 RESIDUE WSA 61 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 N11 CONECT N11 3 CE2 CD1 HN11 CONECT CD1 3 N11 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB NH3 C HA CONECT NH3 3 CA HH31 HH32 CONECT C 3 CA O NS CONECT O 1 C CONECT NS 3 C S HNS CONECT S 4 NS O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HN11 1 N11 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HNS 1 NS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET WSA 61 HETNAM WSA 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE FORMUL WSA C21 H24 N8 O7 S1 RESIDUE WSH 53 CONECT C17 3 C18 C16 H17 CONECT C10 3 C11 C9 H10 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 C15 H16 CONECT C22 3 C23 C21 H22 CONECT C11 3 C10 C12 H11 CONECT C9 3 C10 C8 H9 CONECT C23 3 C22 C24 H23 CONECT C19 3 C18 C14 H19 CONECT C15 3 C16 C14 H15 CONECT C21 3 C22 C20 H21 CONECT C12 3 C11 C7 H12 CONECT C8 3 C9 C7 H8 CONECT C24 3 C23 C25 H24 CONECT C14 3 C19 C15 C13 CONECT C20 3 C21 C25 C13 CONECT C7 3 C12 C8 C6 CONECT C25 3 C24 C20 N5 CONECT C3 3 C4 N2 N5 CONECT C2 3 C1 N1 N5 CONECT C13 3 C14 C20 N4 CONECT C5 3 N3 O1 O2 CONECT C4 4 C3 N4 N3 H4 CONECT C1 4 C2 H11C H12C H13C CONECT C6 4 C7 O2 H61C H62C CONECT N2 2 C3 N1 CONECT N1 2 C2 N2 CONECT N4 2 C13 C4 CONECT N5 3 C25 C3 C2 CONECT N3 3 C5 C4 H3 CONECT O1 1 C5 CONECT O2 2 C5 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H24 1 C24 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 N3 END HET WSH 53 HETNAM WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A HETNAM 2 WSH ][1,4]BENZODIAZEPIN-4-YL]CARBAMATE FORMUL WSH C25 H21 N5 O2 RESIDUE WSK 40 CONECT C0 3 C1 C5 BR2 CONECT N0 3 C3 C7 C12 CONECT O0 2 C13 H13 CONECT C1 3 C0 C2 H1 CONECT N1 3 C14 C15 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 N0 C2 C4 CONECT C4 3 C3 C5 C6 CONECT C5 3 C0 C4 H3 CONECT C6 3 C4 C7 C11 CONECT C7 3 N0 C6 C8 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C6 C10 H6 CONECT C12 4 N0 C13 H8 H9 CONECT C13 4 O0 C12 C14 H10 CONECT C14 4 N1 C13 H11 H12 CONECT C15 4 N1 H17 H18 H19 CONECT C16 4 N1 H14 H15 H16 CONECT BR1 1 C10 CONECT BR2 1 C0 CONECT H13 1 O0 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 END HET WSK 40 HETSYN WSK (S)-WISKOSTATIN HETNAM WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO) HETNAM 2 WSK PROPAN-2-OL FORMUL WSK C17 H18 Br2 N2 O1 RESIDUE WST 39 CONECT C1 3 C2 C7 C13 CONECT C2 3 C1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C11 C18 H9 CONECT C11 4 C9 C13 C17 H11 CONECT C13 4 C1 C11 C15 H13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C11 C16 H171 H172 CONECT C18 3 C9 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 HO22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C18 C23 H24 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 END HET WST 39 HETNAM WST (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR HETNAM 2 WST OCYCLOPENTA[C]CHROMEN-9-OL FORMUL WST C18 H18 O3 RESIDUE WT4 50 CONECT C7 3 O1 C8 N1 CONECT O1 1 C7 CONECT O2 1 C12 CONECT C8 4 C7 C9 H8 H8A CONECT C12 3 O2 C11 O3 CONECT C11 4 C12 C10 N2 H11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C8 C10 H9 H9A CONECT N2 3 C11 HN2 HN2A CONECT O3 2 C12 HO3 CONECT N1 3 C7 C4 HN1 CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S1 H6 H6A CONECT S1 2 C6 HS1 CONECT C3 3 C4 O N CONECT O 1 C3 CONECT C 4 S H HA HB CONECT N 3 C3 C2 HN CONECT S 2 C C1 CONECT C1 4 S C2 H1 H1A CONECT C2 4 N C1 C13 H2 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT C13 3 C2 O4 O5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HS1 1 S1 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 END HET WT4 50 HETNAM WT4 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-met HETNAM 2 WT4 hyl-D-cysteine FORMUL WT4 C14 H25 N3 O6 S2 RESIDUE WTC 40 CONECT C1 3 C2 C5 C6 CONECT C2 3 C1 N3 N9 CONECT N3 3 C2 N4 C10 CONECT N4 2 N3 C5 CONECT C5 3 C1 N4 H5 CONECT C6 3 C1 N7 O15 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N9 C16 CONECT N9 2 C2 C8 CONECT C10 4 N3 C11 C14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C10 C13 H14 H14A CONECT O15 1 C6 CONECT C16 4 C8 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET WTC 40 HETNAM WTC 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]py HETNAM 2 WTC rimidin-4-one FORMUL WTC C17 H18 N4 O1 RESIDUE WTI 40 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C24 CONECT C08 3 C07 C09 C22 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 C20 CONECT C11 3 C10 S12 C19 CONECT S12 2 C11 C13 CONECT C13 3 S12 C14 H13 CONECT C14 3 C13 O15 C19 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 C11 C14 O18 CONECT C20 3 C10 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C08 N21 N23 CONECT N23 3 C22 H231 H232 CONECT C24 3 C07 C25 H24 CONECT C25 3 C04 C24 H25 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H05 1 C05 CONECT H25 1 C25 CONECT H06 1 C06 CONECT H24 1 C24 CONECT H09 1 C09 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 N23 CONECT H232 1 N23 END HET WTI 40 HETNAM WTI 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL) HETNAM 2 WTI PYRIDIN-3-YL]BENZAMIDE FORMUL WTI C18 H15 N3 O3 S1 RESIDUE WTJ 44 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C04 CONECT C03 4 N02 H031 H032 H033 CONECT C04 4 N02 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C23 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 S13 C20 CONECT S13 2 C12 C14 CONECT C14 3 S13 C15 H14 CONECT C15 3 C14 O16 C20 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 C12 C15 O19 CONECT C21 3 C11 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C09 N22 N24 CONECT N24 3 C23 H241 H242 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H06 1 N06 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 N24 CONECT H242 1 N24 END HET WTJ 44 HETNAM WTJ 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N- HETNAM 2 WTJ [2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE FORMUL WTJ C16 H20 N4 O3 S1 RESIDUE WTZ 19 CONECT CA1 3 OA1 CA2 OA2 CONECT OA1 1 CA1 CONECT CA2 4 CA1 C3 OA3 CA3 CONECT OA2 2 CA1 HA2 CONECT C3 4 CA2 CA5 OA4 H3 CONECT OA3 2 CA2 HA3 CONECT CA5 4 C3 HA51 HA52 HA53 CONECT OA4 2 C3 HA4 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT HA4 1 OA4 CONECT H3 1 C3 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA3 1 OA3 CONECT HA2 1 OA2 END HET WTZ 19 HETNAM WTZ (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid FORMUL WTZ C5 H10 O4 RESIDUE WUB 29 CONECT O01 2 C02 H1 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 C17 H041 CONECT C05 4 C04 C06 H052 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 N09 C17 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C17 H161 CONECT C17 4 C04 C08 N16 H171 CONECT H1 1 O01 CONECT H041 1 C04 CONECT H052 1 C05 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 N16 CONECT H171 1 C17 END HET WUB 29 HETNAM WUB (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic a HETNAM 2 WUB cid FORMUL WUB C13 H12 N2 O2 RESIDUE WUL 36 CONECT C14 4 O3 C13 C15 H14 CONECT N3 3 C12 C5 C15 CONECT O3 2 C14 H3 CONECT C13 4 C14 C12 H131 H132 CONECT N1 2 C3 C2 CONECT O1 1 C4 CONECT C12 4 N3 C13 H121 H122 CONECT N2 3 C3 C4 H2 CONECT C5 4 N3 C3 H51C H52C CONECT C3 3 N1 N2 C5 CONECT C2 3 N1 C7 C1 CONECT C7 3 C2 C11 C6 CONECT BR1 1 C10 CONECT C11 3 C7 C10 H11 CONECT C10 3 BR1 C11 C9 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C6 H8 CONECT O2 2 C6 C1 CONECT C6 3 C7 C8 O2 CONECT C1 3 C2 O2 C4 CONECT C4 3 O1 N2 C1 CONECT C15 4 C14 N3 H151 H152 CONECT H3 1 O3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 END HET WUL 36 HETSYN WUL (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL) HETNAM WUL 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3 HETNAM 2 WUL H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE FORMUL WUL C15 H14 Br1 N3 O3 RESIDUE WUN 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAN 3 CAP CBD HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAN CBE HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAU 4 O4 CBE HAU HAUA CONECT CBD 3 CAN CAO CLA CONECT CBE 3 CAP CAQ CAU CONECT CLA 1 CBD CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT H7 1 O1 END HET WUN 38 HETNAM WUN (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6 HETNAM 2 WUN -(hydroxymethyl)oxane-2,4-diol FORMUL WUN C13 H18 Cl1 N1 O5 RESIDUE WV7 27 CONECT OAA 1 CAL CONECT OAB 2 CAM HOAB CONECT FAC 1 CAQ CONECT FAD 1 CAQ CONECT FAE 1 CAQ CONECT CAF 3 CAG CAM HAF CONECT CAG 3 CAF CAN HAG CONECT CAH 3 CAM CAO HAH CONECT CAI 4 CAJ CAO HAI HAIA CONECT CAJ 4 CAI NAP HAJ HAJA CONECT CAK 4 CAN NAP HAK HAKA CONECT CAL 3 OAA NAP CAQ CONECT CAM 3 OAB CAF CAH CONECT CAN 3 CAG CAK CAO CONECT CAO 3 CAH CAI CAN CONECT NAP 3 CAJ CAK CAL CONECT CAQ 4 FAC FAD FAE CAL CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET WV7 27 HETNAM WV7 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol FORMUL WV7 C11 H10 F3 N1 O2 RESIDUE WVI 21 CONECT C1 4 C6 H11C H12C H13C CONECT N3 3 C4 H31N H32N CONECT C4 3 N3 C5 N CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 N CONECT C9 3 C10 C13 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 H12 CONECT N 3 C4 N7 H CONECT C13 3 C9 C12 H13 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H 1 N CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 END HET WVI 21 HETNAM WVI 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE FORMUL WVI C8 H9 N3 S1 RESIDUE WVL 26 CONECT C 3 CA O OXT CONECT CA 4 C CB N H1 CONECT O 1 C CONECT CB 4 CA CG2 CG1 H2 CONECT CG2 4 CB H3 H4 H5 CONECT CG1 3 CB CD H6 CONECT CD 3 CG1 CE1 CE2 CONECT CE1 4 CD H7 H8 H9 CONECT CE2 4 CD H10 H11 H12 CONECT N 3 CA H13 H14 CONECT OXT 2 C H16 CONECT H1 1 CA CONECT H2 1 CB CONECT H3 1 CG2 CONECT H4 1 CG2 CONECT H5 1 CG2 CONECT H6 1 CG1 CONECT H7 1 CE1 CONECT H8 1 CE1 CONECT H9 1 CE1 CONECT H10 1 CE2 CONECT H11 1 CE2 CONECT H12 1 CE2 CONECT H13 1 N CONECT H14 1 N CONECT H16 1 OXT END HET WVL 26 HETNAM WVL (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid FORMUL WVL C8 H15 N1 O2 RESIDUE WW2 25 CONECT C1 4 C2 C6 H1 H1A CONECT F1 1 P1 CONECT O1 1 P1 CONECT P1 4 F1 O1 O2 C7 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 C6 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 O2 C5 H6 CONECT C7 4 P1 H7 H7A H7B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET WW2 25 HETSYN WW2 Cyclosarin HETNAM WW2 cyclohexyl (S)-methylphosphonofluoridoate FORMUL WW2 C7 H14 F1 O2 P1 RESIDUE WW7 43 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C11 HN1 CONECT C4 3 C3 C10 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S1 C2 C9 CONECT C9 3 C1 C10 C8 CONECT C10 3 C4 C9 C5 CONECT CL1 1 C5 CONECT C5 3 C10 CL1 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C13 C15 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C16 HN21 HN22 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET WW7 43 HETNAM WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE FORMUL WW7 C16 H21 Cl1 N2 O2 S1 RESIDUE WW8 82 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 CL3 C4 CONECT CL3 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C25 CONECT C7 3 C1 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C25 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C24 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 N15 C23 H14 CONECT N15 3 C14 C16 C22 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C21 CONECT C20 4 N19 H20 H20A H20B CONECT C21 4 N19 H21 H21A H21B CONECT C22 4 N15 H22 H22A H22B CONECT C23 4 C14 C24 H23 H23A CONECT C24 4 N12 C23 H24 H24A CONECT C25 3 C6 C9 C26 CONECT C26 3 C25 C27 N36 CONECT C27 3 C26 C28 N34 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 2 C27 C35 CONECT C35 3 N34 N36 H35 CONECT N36 3 C26 C35 C37 CONECT C37 4 N36 C38 H37 H37A CONECT C38 3 C37 C39 C44 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 CL42 C43 CONECT CL42 1 C41 CONECT C43 3 C41 C44 H43 CONECT C44 3 C38 C43 H44 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H44 1 C44 END HET WW8 82 HETNAM WW8 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H- HETNAM 2 WW8 imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]- HETNAM 3 WW8 N,N',N'-trimethylpropane-1,3-diamine FORMUL WW8 C35 H38 Cl2 N6 O1 RESIDUE WWF 61 CONECT O1B 2 PB H1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 4 C2 O9 C9 H8 CONECT O9 2 C8 H9 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 xxCONECT H1B 1 O1B xxCONECT H2B 1 O2B xxCONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H8 1 C8 CONECT H9 1 O9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET WWF 61 HETNAM WWF C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN FORMUL WWF C17 H29 N4 O8 P2 S1 1+ RESIDUE WWV 42 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C11 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET WWV 42 HETNAM WWV 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesul HETNAM 2 WWV fonamide FORMUL WWV C16 H19 N3 O3 S1 RESIDUE WWZ 33 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET WWZ 33 HETNAM WWZ 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide FORMUL WWZ C13 H12 F1 N3 O3 S1 RESIDUE WXV 52 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C4 N7 C12 CONECT C4 3 C2 C3 C5 CONECT C5 3 C4 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 C3 N6 C8 CONECT C8 4 N7 H81C H82C H83C CONECT C9 3 C5 O10 N18 CONECT O10 1 C9 CONECT C11 3 C1 C12 C16 CONECT C12 3 C3 C11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N17 CONECT N15 2 C14 C16 CONECT C16 3 C11 N15 H16 CONECT N17 3 C14 C19 H17 CONECT N18 3 C9 C29 H18 CONECT C19 4 N17 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 S25 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT S25 4 N22 C26 O27 O28 CONECT C26 4 S25 H261 H262 H263 CONECT O27 1 S25 CONECT O28 1 S25 CONECT C29 4 N18 H291 H292 H293 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H18 1 N18 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET WXV 52 HETNAM WXV N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO HETNAM 2 WXV }-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE FORMUL WXV C18 H23 N7 O3 S1 RESIDUE WY1 35 CONECT CAB 4 CAR HAB1 HAB2 HAB3 CONECT CAR 3 CAB CAP CAT CONECT CAP 3 CAR CAA CAG CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAG 3 CAP CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAT 3 CAR CAH NAM CONECT NAM 3 CAT C4 HAM CONECT C4 3 NAM N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 N1 CONECT CL6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 SAN CONECT SAN 2 C2 CAJ CONECT CAJ 4 SAN CAO HAJ1 HAJ2 CONECT CAO 3 CAJ OAC OAD CONECT OAC 1 CAO CONECT OAD 2 CAO HAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAM 1 NAM CONECT H5 1 C5 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAD 1 OAD END HET WY1 35 HETNAM WY1 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-Y HETNAM 2 WY1 L}SULFANYL)ACETIC ACID FORMUL WY1 C14 H14 Cl1 N3 O2 S1 RESIDUE WY2 37 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 N4 C31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C61 CONECT C7 3 C6 O8 O8A CONECT O8 1 C7 CONECT O8A 2 C7 H8A CONECT C61 4 S1 C6 C62 H61 CONECT C62 3 C61 C66 N63 CONECT C66 3 C62 N65 H66 CONECT N65 3 C66 C64 C68 CONECT C64 3 N65 N63 S66 CONECT N63 2 C62 C64 CONECT S66 2 C64 C67 CONECT C67 3 S66 C68 C71 CONECT C68 3 N65 C67 C69 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 C71 H701 H702 CONECT C71 4 C67 C70 H711 H712 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H8A 1 O8A CONECT H61 1 C61 CONECT H66 1 C66 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H33 1 O33 END HET WY2 37 HETNAM WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL HETNAM 2 WY2 ]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID FORMUL WY2 C15 H13 N3 O4 S2 RESIDUE WY4 34 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 N4 C31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 C5 C7 C61 CONECT C7 3 C6 O8 HC7 CONECT O8 1 C7 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 HO1 CONECT C61 4 S1 C6 C62 H61 CONECT C62 3 C61 N63 C66 CONECT N63 2 C62 C64 CONECT C64 3 N63 N65 C67 CONECT N65 3 C64 C66 C70 CONECT C66 3 C62 N65 H66 CONECT C67 4 C64 O68 H671 H672 CONECT O68 2 C67 C69 CONECT C69 4 O68 C70 H691 H692 CONECT C70 4 N65 C69 H701 H702 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT H61 1 C61 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT HO1 1 O33 END HET WY4 34 HETNAM WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FOR HETNAM 2 WY4 MYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID FORMUL WY4 C13 H13 N3 O4 S1 RESIDUE WYE 52 CONECT C1 3 C4 C9 H1 CONECT N1 2 C4 C13 CONECT O1 1 C14 CONECT C2 3 C10 C11 H2 CONECT N2 3 C5 C13 C21 CONECT O2 2 C10 C15 CONECT C3 3 C11 C12 H3 CONECT N3 3 C9 C17 C18 CONECT O3 2 C11 HO3 CONECT C4 3 C1 N1 H4 CONECT N4 3 C19 C20 C22 CONECT O4 2 C12 HO4 CONECT C5 3 N2 C8 H5 CONECT C6 3 C8 C9 C13 CONECT C7 3 C10 C12 C14 CONECT C8 3 C5 C6 C16 CONECT C9 3 C1 N3 C6 CONECT C10 3 C2 O2 C7 CONECT C11 3 C2 C3 O3 CONECT C12 3 C3 O4 C7 CONECT C13 3 N1 N2 C6 CONECT C14 3 O1 C7 C15 CONECT C15 3 O2 C14 C16 CONECT C16 3 C8 C15 H16 CONECT C17 4 N3 C19 H17 H17A CONECT C18 4 N3 C20 H18 H18A CONECT C19 4 N4 C17 H19 H19A CONECT C20 4 N4 C18 H20 H20A CONECT C21 4 N2 H21 H21A H21B CONECT C22 4 N4 H22 H22A H22B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET WYE 52 HETNAM WYE (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1- HETNAM 2 WYE yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzof HETNAM 3 WYE uran-3(2H)-one FORMUL WYE C22 H22 N4 O4 RESIDUE WYF 46 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C5 C9 C10 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT N2 3 C11 C12 HN2 CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT O3 2 C14 C21 CONECT C4 3 C3 C5 H4 CONECT O4 2 C19 HO4 CONECT C5 3 N1 C4 C6 CONECT O5 2 C17 HO5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 C9 C13 CONECT C9 3 N1 C8 C12 CONECT C10 4 N1 C11 H10 H10A CONECT C11 4 N2 C10 H11 H11A CONECT C12 4 N2 C9 H12 H12A CONECT C13 3 C8 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 O2 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 O5 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 O4 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 O3 C16 C20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 END HET WYF 46 HETNAM WYF (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyra HETNAM 2 WYF zino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)- HETNAM 3 WYF one FORMUL WYF C21 H18 N2 O5 RESIDUE WYQ 60 CONECT C16 4 C15 H1 H2 H3 CONECT C15 4 C16 C17 O6 H4 CONECT C17 4 C15 H5 H6 H7 CONECT O6 2 C15 C14 CONECT C14 3 O6 O5 N5 CONECT O5 1 C14 CONECT N5 3 C14 S1 H8 CONECT S1 4 N5 O4 O3 C8 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C8 3 S1 C7 C9 CONECT C7 3 C8 C6 H9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 H11 CONECT C11 3 C10 O2 C6 CONECT O2 2 C11 C12 CONECT C12 4 O2 C13 H12 H13 CONECT C13 4 C12 H14 H15 H16 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 N4 N3 CONECT N4 3 C5 C4 H17 CONECT C4 3 N4 O1 C3 CONECT O1 1 C4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C4 C2 N2 CONECT N2 3 C3 C18 N1 CONECT C18 4 N2 H18 H19 H20 CONECT N1 2 N2 C1 CONECT C1 3 C2 N1 C19 CONECT C19 4 C1 C20 H21 H22 CONECT C20 4 C19 C21 H23 H24 CONECT C21 4 C20 H25 H26 H27 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 N5 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 N4 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C21 END HET WYQ 60 HETNAM WYQ propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-d HETNAM 2 WYQ ihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl HETNAM 3 WYQ }carbamate FORMUL WYQ C21 H27 N5 O6 S1 RESIDUE WZ1 48 CONECT O41 2 C41 HO41 CONECT C41 4 O41 C51 C31 H41 CONECT C51 4 C41 C61 O01 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O01 2 C51 C11 CONECT C11 4 O01 O11 C21 H11 CONECT O11 2 C11 C71 CONECT C71 4 O11 H71 H71A H71B CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C41 C21 S12 H31 CONECT S12 2 C31 C12 CONECT C12 4 S12 O02 C22 H12 CONECT O02 2 C12 C52 CONECT C52 4 O02 C62 C42 H52 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C42 4 C52 O42 C32 H42 CONECT O42 2 C42 HO42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C12 C32 O22 H22 CONECT O22 2 C22 HO22 CONECT HO41 1 O41 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H71B 1 C71 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT H12 1 C12 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 END HET WZ1 48 HETSYN WZ1 Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopy HETSYN 2 WZ1 ranoside HETNAM WZ1 methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannop HETNAM 2 WZ1 yranoside FORMUL WZ1 C13 H24 O10 S1 RESIDUE WZ2 69 CONECT C51 4 O01 C41 C61 H51 CONECT O01 2 C51 C11 CONECT C11 4 O01 O11 C21 H11 CONECT O11 2 C11 C62 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 HO41 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C52 4 O02 C42 C62 H52 CONECT O02 2 C52 C12 CONECT C12 4 O02 O12 C01 H12 CONECT O12 2 C12 C22 CONECT C22 4 O12 H22 H22A H22B CONECT C01 4 C12 O22 C32 H01 CONECT O22 2 C01 HO22 CONECT C32 4 C01 C42 S13 H32 CONECT C42 4 C52 C32 O42 H42 CONECT O42 2 C42 HO42 CONECT C62 4 O11 C52 H62 H62A CONECT C53 4 O03 C43 C63 H53 CONECT O03 2 C53 C13 CONECT C13 4 O03 S13 C23 H13 CONECT S13 2 C32 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C53 C33 O43 H43 CONECT O43 2 C43 HO43 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT H51 1 C51 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H52 1 C52 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H01 1 C01 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H53 1 C53 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 END HET WZ2 69 HETSYN WZ2 Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-manno HETSYN 2 WZ2 pyranosyl)-(1->6)]-alpha-D-mannopyranoside HETNAM WZ2 methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyra HETNAM 2 WZ2 nosyl-(1->6)]-3-thio-alpha-D-mannopyranoside FORMUL WZ2 C19 H34 O15 S1 RESIDUE WZ3 69 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 C61 O51 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O51 2 C51 C11 CONECT C11 4 C21 O51 O11 H11 CONECT O11 2 C11 C32 CONECT C32 4 O11 C42 C22 H32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 C22 O12 O52 H12 CONECT O12 2 C12 C72 CONECT C72 4 O12 H72 H72A H72B CONECT O52 2 C12 C52 CONECT C52 4 C42 O52 C62 H52 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 C13 CONECT C13 4 O62 O53 C23 H13 CONECT O53 2 C13 C53 CONECT C53 4 O53 C63 C43 H53 CONECT C63 4 C53 S63 H63 H63A CONECT S63 2 C63 HS63 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C13 C33 O23 H23 CONECT O23 2 C23 HO23 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H13 1 C13 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HS63 1 S63 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 END HET WZ3 69 HETNAM WZ3 methyl alpha-D-mannopyranosyl-(1->3)-[6-thio-alpha-D-ma HETNAM 2 WZ3 nnopyranosyl-(1->6)]-beta-D-mannopyranoside FORMUL WZ3 C19 H34 O15 S1 RESIDUE WZ4 117 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 C61 O01 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O01 2 C51 C11 CONECT C11 4 C21 O01 S62 H11 CONECT S62 2 C11 C62 CONECT C62 4 S62 C52 H62 H62A CONECT C52 4 C62 O02 C42 H52 CONECT O02 2 C52 C12 CONECT C42 4 C52 O42 C32 H42 CONECT O42 2 C42 HO42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 O02 C22 O63 H12 CONECT O63 2 C12 C63 CONECT C63 4 O63 C53 H63 H63A CONECT C53 4 C63 C43 O53 H53 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT O53 2 C53 C13 CONECT C13 4 O53 O13 C23 H13 CONECT O13 2 C13 C73 CONECT C73 4 O13 H73 H73A H73B CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C43 C23 O14 H33 CONECT O14 2 C33 C14 CONECT C14 4 O14 O04 C24 H14 CONECT O04 2 C14 C54 CONECT C54 4 O04 C64 C44 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT C44 4 C54 O44 C34 H44 CONECT O44 2 C44 HO44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C14 C34 O15 H24 CONECT O15 2 C24 C15 CONECT C15 4 O15 O55 C25 H15 CONECT O55 2 C15 C55 CONECT C55 4 O55 C65 C45 H55 CONECT C65 4 C55 O65 H65 H65A CONECT O65 2 C65 HO65 CONECT C45 4 C55 O45 C35 H45 CONECT O45 2 C45 HO45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C15 C35 N25 H25 CONECT N25 3 C25 C75 HN25 CONECT C75 3 N25 O75 C85 CONECT O75 1 C75 CONECT C85 4 C75 H85 H85A H85B CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H13 1 C13 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT HO65 1 O65 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT HN25 1 N25 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 END HET WZ4 117 HETSYN WZ4 Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2 HETSYN 2 WZ4 )-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL HETSYN 3 WZ4 -(1->6)-6-THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MA HETSYN 4 WZ4 NNOPYRANOSIDE HETNAM WZ4 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1 HETNAM 2 WZ4 ->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyrano HETNAM 3 WZ4 syl-(1->6)-6-thio-alpha-D-mannopyranosyl-(1->6)]-beta-D HETNAM 4 WZ4 -mannopyranoside FORMUL WZ4 C33 H57 N1 O25 S1 RESIDUE WZ5 117 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 C61 O01 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O01 2 C51 C11 CONECT C11 4 C21 O01 O62 H11 CONECT O62 2 C11 C62 CONECT C62 4 O62 C52 H62 H62A CONECT C52 4 C62 O02 C42 H52 CONECT O02 2 C52 C12 CONECT C42 4 C52 O42 C32 H42 CONECT O42 2 C42 HO42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 O02 C22 O63 H12 CONECT O63 2 C12 C63 CONECT C63 4 O63 C53 H63 H63A CONECT C53 4 C63 C43 O53 H53 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT O53 2 C53 C13 CONECT C13 4 O53 O13 C23 H13 CONECT O13 2 C13 C73 CONECT C73 4 O13 H73 H73A H73B CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C43 C23 O14 H33 CONECT O14 2 C33 C14 CONECT C14 4 O14 O04 C24 H14 CONECT O04 2 C14 C54 CONECT C54 4 O04 C64 C44 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT C44 4 C54 O44 C34 H44 CONECT O44 2 C44 HO44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C14 C34 O15 H24 CONECT O15 2 C24 C15 CONECT C15 4 O15 O55 C25 H15 CONECT O55 2 C15 C55 CONECT C55 4 O55 C65 C45 H55 CONECT C65 4 C55 O65 H65 H65A CONECT O65 2 C65 HO65 CONECT C45 4 C55 O45 C35 H45 CONECT O45 2 C45 HO45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C15 C35 N25 H25 CONECT N25 3 C25 C75 HN25 CONECT C75 3 N25 C85 O75 CONECT C85 4 C75 H85 H85A H85B CONECT O75 1 C75 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H13 1 C13 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT HO65 1 O65 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT HN25 1 N25 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 END HET WZ5 117 HETSYN WZ5 Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2 HETSYN 2 WZ5 )-(alpha-D-mannopyranosyl)-(1->3)-[(alpha-D-mannopyrano HETSYN 3 WZ5 syl)-(1->6)-(alpha-D-mannopyranosyl)-(1->6)]-beta-D-man HETSYN 4 WZ5 nopyranoside HETNAM WZ5 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1 HETNAM 2 WZ5 ->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyrano HETNAM 3 WZ5 syl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannop HETNAM 4 WZ5 yranoside FORMUL WZ5 C33 H57 N1 O26 RESIDUE WZA 53 CONECT C1 3 C2 O3 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT S1 4 O1 O2 N1 O3 CONECT N1 3 S1 H11N H12N CONECT O3 2 C1 S1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H71C H72C H73C CONECT C8 4 C4 C12 CAW H8 CONECT C10 4 C11 CAW H101 H102 CONECT C11 4 C5 C10 H111 H112 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 C19 OAF H15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 C18 CAW H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT CAW 4 C8 C10 C17 HAW CONECT OAF 2 C15 HAF CONECT H6 1 C6 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HAW 1 CAW CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HAF 1 OAF CONECT H181 1 C18 CONECT H182 1 C18 END HET WZA 53 HETNAM WZA (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(1 HETNAM 2 WZA 0)-TRIEN-3-YL SULFAMATE FORMUL WZA C19 H27 N1 O5 S1 RESIDUE WZB 60 CONECT OAH 1 SBD CONECT SBD 4 OAH OAG NAD OAS CONECT OAG 1 SBD CONECT NAD 3 SBD HAD1 HAD2 CONECT OAS 2 SBD CAX CONECT CAX 4 OAS CAM CBB HAX CONECT CAM 4 CAX CAO HAM1 HAM2 CONECT CAO 4 CAM CBA HAO1 HAO2 CONECT CBB 4 CAX CBA CAB CAQ CONECT CBA 4 CAO CBB CAZ HBA CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAQ 4 CBB CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAY HAP1 HAP2 CONECT CAY 4 CAP CAZ CAW HAY CONECT CAZ 4 CBA CAY CAN HAZ CONECT CAN 4 CAZ CAL HAN1 HAN2 CONECT CAL 4 CAN CAU HAL1 HAL2 CONECT CAU 3 CAL CAI CAW CONECT CAI 3 CAU CAV HAI CONECT CAW 3 CAY CAU CAJ CONECT CAJ 3 CAW CAT HAJ CONECT CAT 3 CAJ CAK CAV CONECT CAK 4 CAT CAA HAK1 HAK2 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT CAV 3 CAI CAT OAR CONECT OAR 2 CAV SBC CONECT SBC 4 OAR OAF OAE NAC CONECT OAF 1 SBC CONECT OAE 1 SBC CONECT NAC 3 SBC HAC1 HAC2 CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAX 1 CAX CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBA 1 CBA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAZ 1 CAZ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAY 1 CAY CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 NAC CONECT HAC2 1 NAC END HET WZB 60 HETSYN WZB 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE HETNAM WZB (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-T HETNAM 2 WZB RIENE-3,17-DIYL DISULFAMATE FORMUL WZB C20 H30 N2 O6 S2 RESIDUE WZC 53 CONECT OAD 1 SAZ CONECT SAZ 4 OAD OAE NAC OAP CONECT OAE 1 SAZ CONECT NAC 3 SAZ HAC1 HAC2 CONECT OAP 2 SAZ CAV CONECT CAV 4 OAP CAK CAY HAV CONECT CAK 4 CAV CAM HAK1 HAK2 CONECT CAM 4 CAK CAX HAM1 HAM2 CONECT CAX 4 CAM CAW CAY HAX CONECT CAW 4 CAX CAJ CAU HAW CONECT CAJ 4 CAW CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAR HAI1 HAI2 CONECT CAR 3 CAI CAG CAT CONECT CAG 3 CAR CAQ HAG CONECT CAQ 3 CAG OAF CAS CONECT OAF 2 CAQ HAF CONECT CAS 3 CAQ OAO CAH CONECT OAO 2 CAS CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT CAH 3 CAS CAT HAH CONECT CAT 3 CAR CAH CAU CONECT CAU 4 CAW CAT CAL HAU CONECT CAL 4 CAU CAN HAL1 HAL2 CONECT CAN 4 CAL CAY HAN1 HAN2 CONECT CAY 4 CAV CAX CAN CAB CONECT CAB 4 CAY HAB1 HAB2 HAB3 CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAV 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAU 1 CAU CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG 1 CAG CONECT HAF 1 OAF CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET WZC 53 HETSYN WZC 2-METHOXYESTRADIOL 17-O-SULFAMATE HETNAM WZC (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5 HETNAM 2 WZC (10)-TRIEN-17-YL SULFAMATE FORMUL WZC C19 H27 N1 O5 S1 RESIDUE WZV 51 CONECT F30 1 C28 CONECT C28 4 F30 F31 F29 C27 CONECT F31 1 C28 CONECT F29 1 C28 CONECT C27 4 C28 O26 H271 H272 CONECT O26 2 C27 C18 CONECT C18 3 O26 C23 C19 CONECT C23 3 C18 N22 H23 CONECT N22 2 C23 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N22 C20 C24 CONECT C24 3 C21 O25 N13 CONECT O25 1 C24 CONECT N13 3 C24 C7 H13 CONECT C7 3 N13 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C1 CONECT C1 4 C11 C2 C14 N6 CONECT C2 4 C1 C3 H21C H22C CONECT C3 3 C2 O16 N4 CONECT O16 1 C3 CONECT C14 4 C1 H141 H142 H143 CONECT N6 2 C1 C5 CONECT C5 3 N6 N15 N4 CONECT N15 3 C5 H151 H152 CONECT N4 3 C3 C5 C17 CONECT C17 4 N4 H171 H172 H173 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H13 1 N13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET WZV 51 HETNAM WZV 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [ HETNAM 2 WZV 3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-py HETNAM 3 WZV rimidin-4-yl)-phenyl]-amide FORMUL WZV C20 H20 F3 N5 O3 RESIDUE X 74 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 C8A CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 O1 C2A C12 CONECT O1 1 C1 CONECT C2A 4 C1 C3 H2A1 H2A2 CONECT C3 4 C2A C3A H31 H32 CONECT C3A 3 C3 C4A C12 CONECT C4A 3 C3A C4B C10 CONECT C4B 3 C4A O4 C5B CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C5B 3 C4B C5M H5B CONECT C5M 3 C5B O6A C9B CONECT O6A 2 C5M C6A CONECT C6A 4 O6A O7 C9A H6A CONECT O7 2 C6A C8A CONECT C8A 4 N7 O7 C9 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C6A C9 C9B H9A CONECT C9B 3 C5M C9A C10 CONECT C10 3 C4A C9B O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C1 C3A C11 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A END HET X 74 HETNAM X 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOX HETNAM 2 X IN)GUANOSINE MONOPHOSPHATE FORMUL X C27 H27 N5 O14 P1 1+ RESIDUE X01 23 CONECT N01 2 C13 C15 CONECT N02 2 C13 C14 CONECT N03 2 C14 C15 CONECT N04 3 C14 HN04 HN0A CONECT N05 1 C16 CONECT C06 3 C07 C12 C16 CONECT C07 3 C06 C09 H07 CONECT C09 3 C07 C10 H09 CONECT C10 3 C09 C11 O17 CONECT C11 3 C10 C12 C13 CONECT C12 3 C06 C11 H12 CONECT C13 3 N01 N02 C11 CONECT C14 3 N02 N03 N04 CONECT C15 3 N01 N03 H15 CONECT C16 2 N05 C06 CONECT O17 2 C10 HO17 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HO17 1 O17 END HET X01 23 HETNAM X01 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile FORMUL X01 C10 H7 N5 O1 RESIDUE X02 31 CONECT C1 3 C2 H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N10 CONECT C8 3 C7 S9 C11 CONECT S9 2 C5 C8 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C12 O18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET X02 31 HETNAM X02 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phen HETNAM 2 X02 yl)methanone FORMUL X02 C13 H13 N3 O1 S1 RESIDUE X03 40 CONECT N1 2 N2 C5 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 N7 O9 CONECT N7 3 C6 N8 HN7 CONECT N8 3 N7 HN8 HN8A CONECT O9 1 C6 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C4 C12 H13 H13A CONECT C14 4 C12 C15 C17 C18 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C14 H18 H18A H18B CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET X03 40 HETNAM X03 (5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indaz HETNAM 2 X03 ole-3-carbohydrazide FORMUL X03 C13 H22 N4 O1 RESIDUE X04 28 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N2 N1 CONECT N2 3 C6 HN21 HN22 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O1 H4A CONECT O1 1 C4A xxCONECT HP2 1 OP2 xxCONECT HP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A END HET X04 28 HETSYN X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE HETNAM X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL HETNAM 2 X04 DIHYDROGEN PHOSPHATE FORMUL X04 C8 H11 N2 O6 P1 RESIDUE X05 29 CONECT OAD 2 CAK HAD CONECT CAK 4 OAD CAL CAJ HAK CONECT CAL 4 CAK CAI NAM HAL CONECT CAI 4 CAL OAB CAE HAI CONECT OAB 2 CAI HAB CONECT CAE 4 CAI CAF HAE1 HAE2 CONECT CAF 4 CAE NAM HAF1 HAF2 CONECT NAM 3 CAL CAF CAG CONECT CAG 4 NAM CAH HAG1 HAG2 CONECT CAH 4 CAG NAA CAJ HAH CONECT NAA 3 CAH HAA1 HAA2 CONECT CAJ 4 CAK CAH OAC HAJ CONECT OAC 2 CAJ HAC CONECT HAD 1 OAD CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAB 1 OAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 CAH CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 OAC END HET X05 29 HETSYN X05 (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIO HETSYN 2 X05 L HETNAM X05 AMINO-CASTANOSPERMINE FORMUL X05 C8 H16 N2 O3 RESIDUE X06 24 CONECT N01 2 C12 C13 CONECT N02 2 C13 C14 CONECT N03 2 C12 C14 CONECT N04 3 C13 HN04 HN0A CONECT N05 3 C14 HN05 HN0B CONECT C06 3 C07 C11 CL16 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 O15 CONECT C10 3 C09 C11 C12 CONECT C11 3 C06 C10 H11 CONECT C12 3 N01 N03 C10 CONECT C13 3 N01 N02 N04 CONECT C14 3 N02 N03 N05 CONECT O15 2 C09 HO15 CONECT CL16 1 C06 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT HO15 1 O15 END HET X06 24 HETNAM X06 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol FORMUL X06 C9 H8 Cl1 N5 O1 RESIDUE X07 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C14 HN7 CONECT C8 3 C5 N9 O10 CONECT N9 3 C8 HN9 HN9A CONECT O10 1 C8 CONECT N11 3 C3 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT C14 4 N7 C18 H14 H14A CONECT C15 3 N16 C20 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET X07 32 HETNAM X07 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide FORMUL X07 C13 H12 N4 O3 RESIDUE X09 29 CONECT OAC 2 CAI HAC CONECT CAI 4 OAC CAJ CAK HAI CONECT CAJ 4 CAI OAD CAL HAJ CONECT OAD 2 CAJ HAD CONECT CAL 4 CAJ CAH NAM HAL CONECT CAH 4 CAL OAB CAF HAH CONECT OAB 2 CAH HAB CONECT CAF 4 CAH CAG HAF1 HAF2 CONECT CAG 4 CAF NAM HAG1 HAG2 CONECT NAM 3 CAL CAG CAK CONECT CAK 4 CAI NAM CAE HAK CONECT CAE 4 CAK NAA HAE1 HAE2 CONECT NAA 3 CAE HAA1 HAA2 CONECT HAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAD 1 OAD CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAB 1 OAB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET X09 29 HETSYN X09 (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZI HETSYN 2 X09 NE-1,2,7-TRIOL HETNAM X09 AMINO-AUSTRALINE FORMUL X09 C8 H16 N2 O3 RESIDUE X0A 34 CONECT N01 2 C12 C13 CONECT N02 2 C13 C14 CONECT N03 2 C12 C14 CONECT N04 3 C13 HN04 HN0A CONECT N05 3 C14 C15 HN05 CONECT C06 3 C07 C11 CL22 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 O21 CONECT C10 3 C09 C11 C12 CONECT C11 3 C06 C10 H11 CONECT C12 3 N01 N03 C10 CONECT C13 3 N01 N02 N04 CONECT C14 3 N02 N03 N05 CONECT C15 3 N05 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C09 HO21 CONECT CL22 1 C06 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 END HET X0A 34 HETNAM X0A 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chloro HETNAM 2 X0A phenol FORMUL X0A C15 H12 Cl1 N5 O1 RESIDUE X0B 70 CONECT O1 2 C19 H1 CONECT C19 3 O1 O C18 CONECT O 1 C19 CONECT C18 3 C19 N3 C20 CONECT N3 2 C18 C17 CONECT C20 3 C18 C21 S1 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 3 O24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 4 C28 N4 H311 H312 CONECT N4 3 C31 H41N H42N CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT S1 2 C20 C17 CONECT C17 3 N3 S1 C14 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 C10 C12 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C7 CONECT C7 3 C8 C12 N2 CONECT N2 2 C7 N1 CONECT N1 3 N2 C6 HA CONECT C6 3 N1 S N CONECT S 2 C6 C3 CONECT C3 3 S C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C HB CONECT N 2 C6 C4 CONECT C4 3 C3 N C5 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 H CONECT H1 1 O1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H27 1 C27 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HA 1 N1 CONECT H2 1 C2 CONECT HB 1 C1 CONECT H 1 C CONECT H5 1 C5 END HET X0B 70 HETNAM X0B 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-ben HETNAM 2 X0B zothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthale HETNAM 3 X0B n-2-yl]-1,3-thiazole-4-carboxylic acid FORMUL X0B C31 H29 N5 O3 S2 RESIDUE X0J 101 CONECT C1 3 C2 C6 H1 CONECT N1 3 C13 C14 C17 CONECT O1 1 C24 CONECT S1 4 O2 N3 O3 C25 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C16 C18 CONECT O2 1 S1 CONECT S2 2 C36 C37 CONECT C3 3 C2 C4 H3 CONECT N3 3 S1 C24 HN3 CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT N4 3 O4 O5 C29 CONECT O4 1 N4 CONECT C5 3 C4 C6 H5 CONECT N5 3 C28 C31 HN5 CONECT O5 1 N4 CONECT C6 3 C1 C5 C7 CONECT N6 3 C33 C34 C35 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 4 N1 C11 H13 H13A CONECT C14 4 N1 C15 H14 H14A CONECT C15 4 N2 C14 H15 H15A CONECT C16 4 N2 C17 H16 H16A CONECT C17 4 N1 C16 H17 H17A CONECT C18 3 N2 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 O1 N3 C21 CONECT C25 3 S1 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 N5 C27 C29 CONECT C29 3 N4 C28 C30 CONECT C30 3 C25 C29 H30 CONECT C31 4 N5 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 N6 C32 H33 H33A CONECT C34 4 N6 H34 H34A H34B CONECT C35 4 N6 H35 H35A H35B CONECT C36 4 S2 C31 H36 H36A CONECT C37 3 S2 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET X0J 101 HETNAM X0J 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)- HETNAM 2 X0J 3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amin HETNAM 3 X0J o)-3-nitrophenyl]sulfonyl}benzamide FORMUL X0J C42 H46 N6 O5 S2 RESIDUE X0T 32 CONECT CAB 4 N3 HAB1 HAB2 HAB3 CONECT N3 3 CAB C2 C4 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 CAA C6 CONECT CAA 4 N1 HAA1 HAA2 HAA3 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N9 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 3 C5 C8 CAI CONECT CAI 4 N7 CAO HAI1 HAI2 CONECT CAO 4 CAI OAF CAH HAO CONECT OAF 2 CAO HAF CONECT CAH 4 CAO OAE HAH1 HAH2 CONECT OAE 2 CAH HAE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H8 1 C8 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAO 1 CAO CONECT HAF 1 OAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE 1 OAE END HET X0T 32 HETSYN X0T DIPROPHYLLINE HETNAM X0T 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1 HETNAM 2 X0T H-PURINE-2,6-DIONE FORMUL X0T C10 H14 N4 O4 RESIDUE X0U 22 CONECT N1 2 C6 C9 CONECT N2 3 C9 H21N H22N CONECT C1 3 C2 C5 O1 CONECT C2 3 C1 C8 O2 CONECT C3 4 C4 O2 H31C H32C CONECT C4 4 C3 O1 H41C H42C CONECT C5 3 C1 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 S CONECT C8 3 C2 C7 H8 CONECT C9 3 N1 N2 S CONECT O1 2 C1 C4 CONECT O2 2 C2 C3 CONECT S 2 C7 C9 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 END HET X0U 22 HETNAM X0U 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE FORMUL X0U C9 H8 N2 O2 S1 RESIDUE X0V 19 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C4 C7 CONECT C3 3 C4 C6 N1 CONECT C4 3 C2 C3 H4 CONECT C6 3 C3 C8 N2 CONECT C7 3 C2 C8 H7 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C8 3 C6 C7 H8 CONECT N1 3 C3 H11N H12N CONECT N2 3 C6 H21N H22N CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H8 1 C8 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET X0V 19 HETNAM X0V 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE FORMUL X0V C7 H7 F3 N2 RESIDUE X0W 25 CONECT N 2 C8 C9 CONECT C1 3 C2 C8 S CONECT O1 2 C3 C4 CONECT C2 3 C1 C3 H2 CONECT O2 2 C5 C6 CONECT C3 3 O1 C2 C5 CONECT C4 4 O1 H41C H42C H43C CONECT C5 3 O2 C3 C7 CONECT C6 4 O2 H61C H62C H63C CONECT C7 3 C5 C8 H7 CONECT C8 3 N C1 C7 CONECT C9 3 N C10 S CONECT C10 4 C9 H101 H102 H103 CONECT S 2 C1 C9 CONECT H2 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET X0W 25 HETNAM X0W 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE FORMUL X0W C10 H11 N1 O2 S1 RESIDUE X11 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C9 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT C9 3 C6 C10 C14 CONECT C10 3 C9 C11 O15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C10 HO15 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO15 1 O15 END HET X11 24 HETNAM X11 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol FORMUL X11 C9 H9 N5 O1 RESIDUE X12 305 CONECT NCG 3 CCF HNCG HNCA CONECT CCF 3 NCG NCH NCE CONECT NCH 2 CCF HNCH CONECT NCE 3 CCF CCD HNCE CONECT CCD 4 NCE CCC HCD HCDA CONECT CCC 4 CCD CCB HCC HCCA CONECT CCB 4 CCC CCA HCB HCBA CONECT CCA 4 CCB NBZ CCI HCA CONECT NBZ 3 CCA HNBZ HNBA CONECT CCI 3 CCA OCJ NBS CONECT OCJ 1 CCI CONECT NBS 3 CCI CBT HNBS CONECT CBT 4 NBS CBU CBX HBT CONECT CBU 4 CBT CBW OBV HBU CONECT CBW 4 CBU HBW HBWA HBWB CONECT OBV 2 CBU HOBV CONECT CBX 3 CBT OBY NBG CONECT OBY 1 CBX CONECT NBG 3 CBX CBH HNBG CONECT CBH 4 NBG CBI CBQ HBH CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 3 CBI CBK CBP CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBK CBM HBL CONECT CBM 3 CBL OBN CBO CONECT OBN 2 CBM HOBN CONECT CBO 3 CBM CBP HBO CONECT CBP 3 CBJ CBO HBP CONECT CBQ 3 CBH OBR NAX CONECT OBR 1 CBQ CONECT NAX 3 CBQ CAY HNAX CONECT CAY 4 NAX CBE CAZ HAY CONECT CBE 3 CAY OBF NAO CONECT OBF 1 CBE CONECT NAO 3 CBE CAP HNAO CONECT CAP 4 NAO CAV CAQ HAP CONECT CAV 3 CAP OAW NX1 CONECT OAW 1 CAV CONECT NX1 3 CAV CXA HNX1 CONECT CXA 4 NX1 CX HXA HXAA CONECT CX 3 CXA OXT OX CONECT OXT 1 CX CONECT OX 2 CX HOX CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS NAU HAT HATA CONECT NAU 3 CAT C HNAU CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB NBD HBC HBCA CONECT NBD 3 CBC CDD HNBD CONECT CDD 3 NBD ODE CCU CONECT ODE 1 CDD CONECT CCU 4 CDD CCV NCT HCU CONECT CCV 4 CCU CCW HCV HCVA CONECT CCW 3 CCV CCX CDC CONECT CCX 3 CCW CCY HCX CONECT CCY 3 CCX CCZ HCY CONECT CCZ 3 CCY ODA CDB CONECT ODA 2 CCZ HODA CONECT CDB 3 CCZ CDC HDB CONECT CDC 3 CCW CDB HDC CONECT NCT 3 CCU CDK HNCT CONECT CDK 3 NCT ODL CDG CONECT ODL 1 CDK CONECT CDG 4 CDK CDH NDF HDG CONECT CDH 4 CDG CDJ ODI HDH CONECT CDJ 4 CDH HDJ HDJA HDJB CONECT ODI 2 CDH HODI CONECT NDF 3 CDG CDV HNDF CONECT CDV 3 NDF ODW CDN CONECT ODW 1 CDV CONECT CDN 4 CDV NDM CDO HDN CONECT NDM 3 CDN HNDM HNDA CONECT CDO 4 CDN CDP HDO HDOA CONECT CDP 4 CDO CDQ HDP HDPA CONECT CDQ 4 CDP NDR HDQ HDQA CONECT NDR 3 CDQ CDS HNDR CONECT CDS 3 NDR NDT NDU CONECT NDT 3 CDS HNDT HNDB CONECT NDU 2 CDS HNDU CONECT NBJ 3 CB2 HNBJ HNBB CONECT CB2 3 NBJ NBK NBH CONECT NBK 2 CB2 HNBK CONECT NBH 3 CB2 CBG HNBH CONECT CBG 4 NBH CBF HBG HBGA CONECT CBF 4 CBG CB3 HBF HBFA CONECT CB3 4 CBF CBD HB3 HB3A CONECT CBD 4 CB3 NBC CB1 HBD CONECT NBC 3 CBD HNBC HNBE CONECT CB1 3 CBD OBM NAV CONECT OBM 1 CB1 CONECT NAV 3 CB1 CAW HNAV CONECT CAW 4 NAV CAX CB4 HAW CONECT CAX 4 CAW CA5 OAY HAX CONECT CA5 4 CAX HA5 HA5A HA5B CONECT OAY 2 CAX HOAY CONECT CB4 3 CAW OBB NAJ CONECT OBB 1 CB4 CONECT NAJ 3 CB4 CAK HNAJ CONECT CAK 4 NAJ CAL CA4 HAK CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 3 CAL CAN CA3 CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CA1 HAO CONECT CA1 3 CAO OAQ CA2 CONECT OAQ 2 CA1 HOAQ CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CAM CA2 HA3 CONECT CA4 3 CAK OAU N CONECT OAU 1 CA4 CONECT N 3 CA4 CA HN CONECT CA 4 N C CB HA CONECT C 3 NAU CA O CONECT O 1 C CONECT CB 4 CA CAD HB HBE CONECT CAD 4 CB CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE NAG HAF HAFA CONECT NAG 3 CAF CCG HNAG CONECT CCG 3 NAG OCH CB5 CONECT OCH 1 CCG CONECT CB5 4 CCG CBY NBW HB5 CONECT CBY 4 CB5 CBZ HBY HBYA CONECT CBZ 3 CBY CC6 CC1 CONECT CC6 3 CBZ CC2 HC6 CONECT CC2 3 CC6 CC3 HC2 CONECT CC3 3 CC2 OCD CCE CONECT OCD 2 CC3 HOCD CONECT CCE 3 CC3 CC1 HCE CONECT CC1 3 CBZ CCE HC1 CONECT NBW 3 CB5 CCN HNBW CONECT CCN 3 NBW OCO CCJ CONECT OCO 1 CCN CONECT CCJ 4 CCN CCK NCI HCJ CONECT CCK 4 CCJ CCM OCL HCK CONECT CCM 4 CCK HCM HCMA HCMB CONECT OCL 2 CCK HOCL CONECT NCI 3 CCJ CC5 HNCI CONECT CC5 3 NCI OCZ CCQ CONECT OCZ 1 CC5 CONECT CCQ 4 CC5 NCP CCR HCQ CONECT NCP 3 CCQ HNCP HNCB CONECT CCR 4 CCQ CCS HCR HCRA CONECT CCS 4 CCR CCT HCS HCSA CONECT CCT 4 CCS NCU HCT HCTA CONECT NCU 3 CCT CC4 HNCU CONECT CC4 3 NCU NCX NCW CONECT NCX 3 CC4 HNCX HNCC CONECT NCW 2 CC4 HNCW CONECT HNCG 1 NCG CONECT HNCA 1 NCG CONECT HNCH 1 NCH CONECT HNCE 1 NCE CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCA 1 CCA CONECT HNBZ 1 NBZ CONECT HNBA 1 NBZ CONECT HNBS 1 NBS CONECT HBT 1 CBT CONECT HBU 1 CBU CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBWB 1 CBW CONECT HOBV 1 OBV CONECT HNBG 1 NBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HOBN 1 OBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HNAX 1 NAX CONECT HAY 1 CAY CONECT HNAO 1 NAO CONECT HAP 1 CAP CONECT HNX1 1 NX1 CONECT HXA 1 CXA CONECT HXAA 1 CXA CONECT HOX 1 OX CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HNBD 1 NBD CONECT HCU 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCX 1 CCX CONECT HCY 1 CCY CONECT HODA 1 ODA CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HNCT 1 NCT CONECT HDG 1 CDG CONECT HDH 1 CDH CONECT HDJ 1 CDJ CONECT HDJA 1 CDJ CONECT HDJB 1 CDJ CONECT HODI 1 ODI CONECT HNDF 1 NDF CONECT HDN 1 CDN CONECT HNDM 1 NDM CONECT HNDA 1 NDM CONECT HDO 1 CDO CONECT HDOA 1 CDO CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDQ 1 CDQ CONECT HDQA 1 CDQ CONECT HNDR 1 NDR CONECT HNDT 1 NDT CONECT HNDB 1 NDT CONECT HNDU 1 NDU CONECT HNBJ 1 NBJ CONECT HNBB 1 NBJ CONECT HNBK 1 NBK CONECT HNBH 1 NBH CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HBD 1 CBD CONECT HNBC 1 NBC CONECT HNBE 1 NBC CONECT HNAV 1 NAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HA5B 1 CA5 CONECT HOAY 1 OAY CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HOAQ 1 OAQ CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBE 1 CB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG CONECT HB5 1 CB5 CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HC6 1 CC6 CONECT HC2 1 CC2 CONECT HOCD 1 OCD CONECT HCE 1 CCE CONECT HC1 1 CC1 CONECT HNBW 1 NBW CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HCMB 1 CCM CONECT HOCL 1 OCL CONECT HNCI 1 NCI CONECT HCQ 1 CCQ CONECT HNCP 1 NCP CONECT HNCB 1 NCP CONECT HCR 1 CCR CONECT HCRA 1 CCR CONECT HCS 1 CCS CONECT HCSA 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HNCU 1 NCU CONECT HNCX 1 NCX CONECT HNCC 1 NCX CONECT HNCW 1 NCW END HET X12 305 HETNAM X12 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2 HETNAM 2 X12 R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy HETNAM 3 X12 -butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hex HETNAM 4 X12 anoyl]amino]hexanoyl]amino]ethanoic acid FORMUL X12 C96 H153 N31 O25 RESIDUE X13 60 CONECT C4 4 C5 S18 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 4 C16 C19 C17 C18 CONECT C19 4 N1 H191 H192 H193 CONECT S18 2 C4 S19 CONECT S19 4 S18 O1 O2 C20 CONECT O1 1 S19 CONECT O2 1 S19 CONECT C20 4 S19 H201 H202 H203 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 N1 H181 H182 H183 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET X13 60 HETNAM X13 N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1 HETNAM 2 X13 -aminium FORMUL X13 C17 H38 N1 O2 S2 1+ RESIDUE X14 56 CONECT N01 3 N02 C07 HN01 CONECT N02 2 N01 C05 CONECT N03 3 C13 C14 HN03 CONECT N04 3 S28 HN04 HN0A CONECT C05 3 N02 C06 C08 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C13 CONECT C08 4 C05 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C09 C11 C12 H10 CONECT C11 4 C06 C10 H11 H11A CONECT C12 4 C10 C21 C22 C23 CONECT C13 3 N03 C07 O25 CONECT C14 4 N03 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S28 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C12 H21 H21A H21B CONECT C22 4 C12 H22 H22A H22B CONECT C23 4 C12 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C13 CONECT O26 1 S28 CONECT O27 1 S28 CONECT S28 4 N04 C18 O26 O27 CONECT HN01 1 N01 CONECT HN03 1 N03 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET X14 56 HETNAM X14 (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6 HETNAM 2 X14 ,7-tetrahydro-2H-indazole-3-carboxamide FORMUL X14 C20 H28 N4 O3 S1 RESIDUE X15 23 CONECT OAG 2 PAO HAG CONECT PAO 4 OAG OAH OAF OAK CONECT OAH 1 PAO CONECT OAF 2 PAO HAF CONECT OAK 2 PAO CAM CONECT CAM 3 OAK OAB CAL CONECT OAB 1 CAM CONECT CAL 4 CAM OAA CAI HAL CONECT OAA 2 CAL HAA CONECT CAI 4 CAL OAJ HAI1 HAI2 CONECT OAJ 2 CAI PAN CONECT PAN 4 OAJ OAD OAE OAC CONECT OAD 2 PAN HAD CONECT OAE 2 PAN HAE CONECT OAC 1 PAN xxCONECT HAG 1 OAG xxCONECT HAF 1 OAF CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI xxCONECT HAD 1 OAD xxCONECT HAE 1 OAE END HET X15 23 HETNAM X15 1,3-BISPHOSPHOGLYCERIC ACID FORMUL X15 C3 H8 O10 P2 RESIDUE X16 50 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 N7 H3 CONECT C4 3 C3 N5 O8 CONECT N5 3 C4 S9 HN5 CONECT O6 2 C2 HO6 CONECT N7 3 C3 HN7 HN7A CONECT O8 1 C4 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H23 CONECT N24 2 C22 C25 CONECT C25 3 N24 N26 C29 CONECT N26 2 C25 C27 CONECT C27 3 C21 N26 N28 CONECT N28 3 C27 HN28 HN2A CONECT C29 4 C25 H29 H29A H29B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET X16 50 HETNAM X16 N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl} HETNAM 2 X16 -L-threoninamide FORMUL X16 C19 H21 N5 O4 S1 RESIDUE X17 56 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C10 C11 C12 CONECT O1 2 C7 C8 CONECT C2 3 C1 C3 C7 CONECT N2 2 C9 C11 CONECT O2 1 C10 CONECT C3 3 C2 C4 H3 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C2 C6 CONECT C8 4 O1 H8 H8A H8B CONECT C9 4 N2 C4 C10 C13 CONECT C10 3 N1 O2 C9 CONECT C11 3 N1 N2 N3 CONECT C12 4 N1 H12 H12A H12B CONECT C13 4 C9 C14 C18 C22 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C21 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C13 C17 H18 H18A CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C15 C20 H21 H21A CONECT C22 4 C13 C20 H22 H22A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET X17 56 HETNAM X17 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[( HETNAM 2 X17 3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4 HETNAM 3 X17 H-imidazol-4-one FORMUL X17 C22 H29 N3 O2 RESIDUE X19 41 CONECT N01 3 N02 C06 HN01 CONECT N02 2 N01 C04 CONECT N03 3 C12 C13 HN03 CONECT C04 3 N02 C05 C07 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C12 CONECT C07 4 C04 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 C11 H09 CONECT C10 4 C05 C09 H10 H10A CONECT C11 4 C09 C14 C15 C16 CONECT C12 3 N03 C06 O18 CONECT C13 4 N03 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 C11 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT O18 1 C12 CONECT HN01 1 N01 CONECT HN03 1 N03 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET X19 41 HETNAM X19 (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro HETNAM 2 X19 -2H-indazole-3-carboxamide FORMUL X19 C14 H23 N3 O1 RESIDUE X1E 26 CONECT O13 2 C11 H13 CONECT C11 3 O13 O12 C3 CONECT O12 1 C11 CONECT C3 4 C11 C2 N4 H3 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 H91C H92C H93C CONECT N4 3 C3 C7 C5 CONECT C7 3 N4 O8 C6 CONECT O8 1 C7 CONECT C6 4 C7 N14 C5 H6 CONECT N14 3 C6 H141 H142 CONECT C5 4 N4 C6 S1 H5 CONECT S1 2 C2 C5 CONECT H13 1 O13 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 N14 CONECT H142 1 N14 END HET X1E 26 HETSYN X1E 6-AMINOPENICILLANIC ACID HETNAM X1E (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYC HETNAM 2 X1E LO[3.2.0]HEPTANE-2-CARBOXYLIC ACID FORMUL X1E C8 H12 N2 O3 S1 RESIDUE X1H 43 CONECT C22 4 O3 H221 H222 H223 CONECT O3 2 C22 C21 CONECT C21 3 O3 C20 C19 CONECT C20 3 C21 C18 H20 CONECT C18 3 C20 C16 H18 CONECT C19 3 C21 C17 H19 CONECT C17 3 C19 C16 H17 CONECT C16 3 C18 C17 C15 CONECT C15 3 C16 O1 C8 CONECT O1 1 C15 CONECT C8 3 C15 C11 C7 CONECT C11 3 C8 C13 C9 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C14 O4 C10 CONECT O4 2 C12 H4 CONECT C10 3 C12 C9 H10 CONECT C9 3 C11 C10 S1 CONECT S1 2 C9 C7 CONECT C7 3 C8 S1 C4 CONECT C4 3 C7 C2 C6 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 O2 C5 CONECT O2 2 C3 HA CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 O4 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HA 1 O2 CONECT H5 1 C5 END HET X1H 43 HETNAM X1H [6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4- HETNAM 2 X1H METHOXYPHENYL)METHANONE FORMUL X1H C22 H16 O4 S1 RESIDUE X1N 37 CONECT O9B 1 N7B CONECT N7B 3 O9B O8B C3B CONECT O8B 1 N7B CONECT C3B 3 N7B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 4 C5B C1B H6B1 H6B2 CONECT C1B 3 C2B C6B N7 CONECT N7 2 C1B C2 CONECT C2 3 N7 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5A C5 CONECT C5A 3 C4 S4A C1A CONECT S4A 2 C5A C3A CONECT C3A 3 S4A C20 N2A CONECT C20 4 C3A H201 H202 H203 CONECT N2A 2 C3A C1A CONECT C1A 3 C5A N2A C6A CONECT C6A 4 C1A C60 H6A1 H6A2 CONECT C60 4 C6A C5 H601 H602 CONECT C5 3 C4 C60 C6 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H601 1 C60 CONECT H602 1 C60 CONECT H6 1 C6 END HET X1N 37 HETNAM X1N 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4 HETNAM 2 X1N ,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE FORMUL X1N C16 H13 N5 O2 S1 RESIDUE X1P 25 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT P 4 O1 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 END HET X1P 25 HETNAM X1P 1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE FORMUL X1P C5 H11 O8 P1 RESIDUE X1R 23 CONECT C3 4 C4 H31C H32C H33C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 S5 H51C H52C CONECT C7 4 C8 S5 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O3 O4 CONECT O1 1 S5 CONECT O2 1 S5 CONECT O3 1 C9 CONECT O4 2 C9 H4 CONECT S5 4 C5 C7 O1 O2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H4 1 O4 END HET X1R 23 HETNAM X1R 3-(PROPYLSULFONYL)PROPANOIC ACID FORMUL X1R C6 H12 O4 S1 RESIDUE X1S 15 CONECT CB 4 CG S HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O1 2 S H1 CONECT O2 1 S CONECT O3 1 S CONECT S 4 CB O1 O2 O3 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 CONECT H1 1 O1 END HET X1S 15 HETNAM X1S 3-SULFOPROPANOIC ACID FORMUL X1S C3 H6 O5 S1 RESIDUE X20 58 CONECT C 3 N O O3 CONECT N 3 C C1 C16 CONECT O 1 C CONECT CL 1 C12 CONECT C1 3 N C2 C14 CONECT N1 3 C3 C4 HN1 CONECT O1 1 C8 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 C10 CONECT O2 2 C17 C19 CONECT C3 3 N1 C2 N3 CONECT N3 2 C3 C13 CONECT O3 2 C C20 CONECT C4 3 N1 C5 C12 CONECT N4 2 C18 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 O1 N2 C7 CONECT C9 4 N2 H9 H9A H9B CONECT C10 4 N2 H10 H10A H10B CONECT C11 3 C7 C12 H11 CONECT C12 3 CL C4 C11 CONECT C13 3 N3 C14 H13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 N C15 C17 CONECT C17 3 O2 C16 C18 CONECT C18 3 N4 C17 H18 CONECT C19 3 O2 N4 H19 CONECT C20 4 O3 C21 C22 C23 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET X20 58 HETNAM X20 tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]ami HETNAM 2 X20 no}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-car HETNAM 3 X20 boxylate FORMUL X20 C24 H24 Cl1 N5 O4 RESIDUE X21 62 CONECT C 4 N H HA HB CONECT N 3 C N1 C2 CONECT O 2 C21 C22 CONECT CL 1 C10 CONECT C1 3 N1 C3 H1 CONECT N1 2 N C1 CONECT O1 1 C21 CONECT C2 3 N C3 H2 CONECT N2 2 C7 C8 CONECT C3 3 C1 C2 C4 CONECT N3 3 C8 C9 HN3 CONECT C4 3 C3 C5 N6 CONECT N4 2 C14 C15 CONECT C5 3 C4 C6 H5 CONECT N5 3 C13 C15 C16 CONECT C6 3 C5 C7 C20 CONECT N6 3 C4 C20 C21 CONECT C7 3 N2 C6 H7 CONECT C8 3 N2 N3 C19 CONECT C9 3 N3 C10 C18 CONECT C10 3 CL C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 N5 C12 C14 CONECT C14 3 N4 C13 H14 CONECT C15 3 N4 N5 H15 CONECT C16 4 N5 H16 H16A H16B CONECT C17 3 C12 C18 H17 CONECT C18 3 C9 C17 H18 CONECT C19 3 C8 C20 H19 CONECT C20 3 C6 N6 C19 CONECT C21 3 O O1 N6 CONECT C22 4 O C23 C24 C25 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C22 H25 H25A H25B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET X21 62 HETNAM X21 tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)ph HETNAM 2 X21 enyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2 HETNAM 3 X21 -c]pyridine-1-carboxylate FORMUL X21 C26 H26 Cl1 N7 O2 RESIDUE X22 72 CONECT CAA 4 CB HAA HAAA HAAB CONECT CB 4 CAA CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAX CONECT O 1 C CONECT NAX 3 C CBI HNAX CONECT CBI 4 NAX CBA CBE HBI CONECT CBA 3 CBI OAE NBJ CONECT OAE 1 CBA CONECT NBJ 3 CBA CBF CBG CONECT CBE 4 CBI CAR CAS HBE CONECT CAR 4 CBE OAF HAR HARA CONECT OAF 2 CAR HOAF CONECT CAS 4 CBE CAT HAS HASA CONECT CAT 4 CAS CBF HAT HATA CONECT CBF 4 NBJ CAT CAU HBF CONECT CAU 4 CBF CAV HAU HAUA CONECT CAV 4 CAU CBG HAV HAVA CONECT CBG 4 NBJ CAV CAZ HBG CONECT CAZ 3 CBG OAD NAW CONECT OAD 1 CAZ CONECT NAW 3 CAZ CBH HNAW CONECT CBH 4 NAW CBC CBB HBH CONECT CBC 3 CBH CAO CAP CONECT CAO 3 CBC CAK HAO CONECT CAK 3 CAO CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAP HAL CONECT CAP 3 CBC CAL HAP CONECT CBB 3 CBH CAM CAN CONECT CAM 3 CBB CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAN HAJ CONECT CAN 3 CBB CAJ HAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAX 1 NAX CONECT HBI 1 CBI CONECT HBE 1 CBE CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HOAF 1 OAF CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBF 1 CBF CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBG 1 CBG CONECT HNAW 1 NAW CONECT HBH 1 CBH CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 CAN END HET X22 72 HETSYN X22 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hy HETSYN 2 X22 droxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-car HETSYN 3 X22 boxylic acid benzhydryl-amide HETNAM X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphe HETNAM 2 X22 nylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[ HETNAM 3 X22 1,2-a]azepine-3-carboxamide FORMUL X22 C28 H36 N4 O4 RESIDUE X23 73 CONECT CAA 4 CB HAA HAAA HAAB CONECT CB 4 CAA CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAX CONECT O 1 C CONECT NAX 3 C CBH HNAX CONECT CBH 4 NAX CBA CBE HBH CONECT CBA 3 CBH OAF NBJ CONECT OAF 1 CBA CONECT NBJ 3 CBA CBF CBI CONECT CBE 4 CBH CAR CAS HBE CONECT CAR 4 CBE NAB HAR HARA CONECT NAB 3 CAR HNAB HNAA CONECT CAS 4 CBE CAT HAS HASA CONECT CAT 4 CAS CBF HAT HATA CONECT CBF 4 NBJ CAT CAU HBF CONECT CAU 4 CBF CAV HAU HAUA CONECT CAV 4 CAU CBI HAV HAVA CONECT CBI 4 NBJ CAV CAZ HBI CONECT CAZ 3 CBI OAE NAW CONECT OAE 1 CAZ CONECT NAW 3 CAZ CBG H36 CONECT CBG 4 NAW CBC CBB H37 CONECT CBC 3 CBG CAO CAP CONECT CAO 3 CBC CAK HAO CONECT CAK 3 CAO CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAP HAL CONECT CAP 3 CBC CAL HAP CONECT CBB 3 CBG CAM CAN CONECT CAM 3 CBB CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAN HAJ CONECT CAN 3 CBB CAJ HAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAX 1 NAX CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBF 1 CBF CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBI 1 CBI CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT H36 1 NAW CONECT H37 1 CBG END HET X23 73 HETSYN X23 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-am HETSYN 2 X23 inomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carbo HETSYN 3 X23 xylic acid benzhydryl-amide HETNAM X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(amino HETNAM 2 X23 methyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1, HETNAM 3 X23 2-a]azepine-3-carboxamide FORMUL X23 C28 H37 N5 O3 RESIDUE X24 75 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H8 CONECT C9 4 N8 C10 H91C H92C CONECT C10 4 C9 C11 C37 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C36 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C28 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C18 C22 C26 CONECT C28 3 C20 C29 C35 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C34 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 H331 H332 CONECT C34 3 C31 C35 H34 CONECT C35 3 C28 C34 H35 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C10 C36 H371 H372 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H8 1 N8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H15 1 N15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H331 1 N33 CONECT H332 1 N33 END HET X24 75 HETNAM X24 TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINO HETNAM 2 X24 LIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAM HETNAM 3 X24 ATE FORMUL X24 C30 H38 N4 O3 RESIDUE X25 52 CONECT C 4 C1 HC1 HC2 HC3 CONECT C1 3 C C2 C13 CONECT C2 3 C1 O C14 CONECT O 2 C2 C3 CONECT C14 3 C2 N1 O2 CONECT N1 2 C14 C15 CONECT C15 3 N1 C16 N2 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N2 2 C15 O2 CONECT O2 2 C14 N2 CONECT C3 3 O C13 C4 CONECT C13 3 C1 C3 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C13 C6 O1 CONECT O1 2 C7 C8 CONECT C8 4 O1 C9 C12 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 N H101 H102 CONECT N 3 C10 C11 H CONECT C11 4 N C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H 1 N CONECT H111 1 C11 CONECT H112 1 C11 END HET X25 52 HETNAM X25 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzof HETNAM 2 X25 uran-4-yl]oxy}piperidine FORMUL X25 C23 H23 N3 O3 RESIDUE X2C 60 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H32 CONECT N12 3 C11 C13 H30 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 C15 C21 H14 CONECT C15 4 C13 C14 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C23 H27 H27A H27B CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H30 1 N12 CONECT H11 1 C11 CONECT H32 1 C11 END HET X2C 60 HETNAM X2C 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)c HETNAM 2 X2C yclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin- HETNAM 3 X2C 2-amine FORMUL X2C C23 H32 N4 O1 RESIDUE X2D 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 C15 C21 H14 CONECT C15 4 C13 C14 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL23 C24 CONECT CL23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET X2D 57 HETNAM X2D 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropy HETNAM 2 X2D l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin- HETNAM 3 X2D 2-amine FORMUL X2D C22 H29 Cl1 N4 O1 RESIDUE X2E 59 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N11 H11 H11A CONECT N11 3 C11 C13 HN11 CONECT C13 4 N11 C14 C15 H13 CONECT C14 4 C13 C21 H14 H14A CONECT C15 4 C13 H15 H15A H15B CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 F25 C26 CONECT F25 1 C25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET X2E 59 HETNAM X2E 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]a HETNAM 2 X2E mino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-a HETNAM 3 X2E mine FORMUL X2E C22 H31 F1 N4 O1 RESIDUE X2F 19 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET X2F 19 HETNAM X2F 2-DEOXY-2-FLUORO XYLOPYRANOSE FORMUL X2F C5 H9 F1 O4 RESIDUE X2K 34 CONECT CAB 4 CAN HAB1 HAB2 HAB3 CONECT CAN 3 CAB CAH CAO CONECT CAH 3 CAN CAL HAH CONECT CAL 3 CAH CAA NAJ CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT NAJ 3 CAL CAO HAJ CONECT CAO 3 CAN NAJ CAE CONECT CAE 3 CAO CAQ HAE CONECT CAQ 3 CAE CAS CAP CONECT CAS 3 CAQ CAI CAR CONECT CAI 3 CAS CAM HAI CONECT CAM 3 CAI NAC CAF CONECT NAC 3 CAM HAC1 HAC2 CONECT CAF 3 CAM CAG HAF CONECT CAG 3 CAF CAR HAG CONECT CAR 3 CAS CAG NAK CONECT NAK 3 CAR CAP HAK CONECT CAP 3 CAQ NAK OAD CONECT OAD 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 NAJ CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAK 1 NAK END HET X2K 34 HETNAM X2K (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyliden HETNAM 2 X2K e]-1,3-dihydro-2H-indol-2-one FORMUL X2K C15 H15 N3 O1 RESIDUE X2L 34 CONECT CAH 3 CAO CAQ HAH CONECT CAO 3 CAH CAM HAO CONECT CAM 3 CAO OAB CAP CONECT OAB 2 CAM CAA CONECT CAP 3 CAM CAI HAP CONECT CAI 3 CAP CAQ HAI CONECT CAQ 3 CAH CAI CAF CONECT CAF 3 CAQ CAS HAF CONECT CAS 3 CAF CAU CAR CONECT CAU 3 CAS CAK CAT CONECT CAK 3 CAU CAN HAK CONECT CAN 3 CAK CAG NAB CONECT CAG 3 CAN CAJ HAG CONECT CAJ 3 CAG CAT HAJ CONECT CAT 3 CAU CAJ NAL CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT NAL 3 CAT CAR HAL CONECT CAR 3 CAS NAL OAA CONECT NAB 3 CAN HAB1 HAB2 CONECT OAA 1 CAR CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAJ 1 CAJ CONECT HAL 1 NAL END HET X2L 34 HETNAM X2L (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYD HETNAM 2 X2L RO-2H-INDOL-2-ONE FORMUL X2L C16 H14 N2 O2 RESIDUE X2M 32 CONECT C3 3 C5 O4 N1 CONECT C5 3 C3 C7 C19 CONECT C6 3 C7 C11 N1 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C19 3 C5 C21 H19 CONECT C21 3 C19 C26 N22 CONECT O4 1 C3 CONECT N1 3 C3 C6 H1 CONECT C26 3 C21 C25 CAB CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N22 CAA CONECT N22 3 C21 C24 H22 CONECT CAB 4 C26 HAB1 HAB2 HAB3 CONECT CAA 4 C24 HAA1 HAA2 HAA3 CONECT H1 1 N1 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H22 1 N22 CONECT H25 1 C25 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET X2M 32 HETNAM X2M (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-D HETNAM 2 X2M IHYDRO-2H-INDOL-2-ONE FORMUL X2M C15 H14 N2 O1 RESIDUE X2N 93 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CBQ HAB1 HAB2 HAB3 CONECT OAC 1 CBP CONECT OAD 2 CBQ HAD CONECT FAE 1 CBI CONECT FAF 1 CAP CONECT CAG 3 CAP CBI HAG CONECT CAH 3 CAJ CBK HAH CONECT CAI 3 CAK CBK HAI CONECT CAJ 3 CAH CBL HAJ CONECT CAK 3 CAI CBL HAK CONECT CAL 3 CAN CBM HAL CONECT CAM 3 CAO CBM HAM CONECT CAN 3 CAL CBN HAN CONECT CAO 3 CAM CBN HAO CONECT CAP 3 FAF CAG CBO CONECT CAQ 3 NBD NBE HAQ CONECT CAR 3 CBI CBJ C2 CONECT CAS 3 NBD NBV HAS CONECT CAT 3 NBF NBW HAT CONECT CAU 4 CAA CBS HAU1 HAU2 CONECT CAV 4 C2 C7 HAV1 HAV2 CONECT CAW 4 CAY NBT HAW1 HAW2 CONECT CAX 4 CAZ NBT HAX1 HAX2 CONECT CAY 4 CAW NBU HAY1 HAY2 CONECT CAZ 4 CAX NBU HAZ1 HAZ2 CONECT CBB 4 OBG C7 HBB1 HBB2 CONECT CBC 4 NBV C2 HBC1 HBC2 CONECT NBD 2 CAQ CAS CONECT NBE 2 CAQ NBV CONECT NBF 2 CAT NBX CONECT OBG 2 CBB CBK CONECT OBH 2 C2 C32 CONECT CBI 3 FAE CAG CAR CONECT CBJ 3 CAR CBO HBJ CONECT CBK 3 CAH CAI OBG CONECT CBL 3 CAJ CAK NBT CONECT CBM 3 CAL CAM NBU CONECT CBN 3 CAN CAO NBW CONECT CBO 3 CAP CBJ HBO CONECT CBP 3 OAC NBW NBX CONECT CBQ 4 CAB OAD CBS HBQ CONECT CBS 4 CAU CBQ NBX HBS CONECT NBT 3 CAW CAX CBL CONECT NBU 3 CAY CAZ CBM CONECT NBV 3 CAS CBC NBE CONECT NBW 3 CAT CBN CBP CONECT NBX 3 NBF CBP CBS CONECT C2 4 CAR CAV CBC OBH CONECT C32 4 OBH C7 H321 H322 CONECT C7 4 CAV CBB C32 H7 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBQ 1 CBQ CONECT HAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HBO 1 CBO CONECT HAQ 1 CAQ CONECT HBJ 1 CBJ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HBS 1 CBS CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT H7 1 C7 CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H321 1 C32 CONECT H322 1 C32 END HET X2N 93 HETNAM X2N POSACONAZOLE FORMUL X2N C37 H42 F2 N8 O4 RESIDUE X2O 49 CONECT CAL 3 CAH CAT HAL CONECT CAH 3 CAL CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAM HAI CONECT CAM 3 CAI CAT HAM CONECT CAT 3 CAL CAM CAX CONECT CAX 4 CAT SAR CAW CAU CONECT SAR 2 CAX CB CONECT CB 4 SAR CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT CAW 4 CAX CAB CAP HAW CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT CAP 4 CAW CAA HAP1 HAP2 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAU 3 CAX CAN CAO CONECT CAN 3 CAU CAJ HAN CONECT CAJ 3 CAN CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAO HAK CONECT CAO 3 CAU CAK HAO CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAW 1 CAW CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK END HET X2O 49 HETSYN X2O S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE HETNAM X2O (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFAN HETNAM 2 X2O YL-PROPANOIC ACID FORMUL X2O C20 H25 N1 O2 S1 RESIDUE X2W 29 CONECT CA 4 CB C N1 HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB C3 HG1C HG2C CONECT C3 3 CG O2 OE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT P 4 O2P O1P O3P OE2 CONECT O2P 2 P H2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT N1 3 CA C1 H1 CONECT C2 4 C1 H21C H22C H23C CONECT O2 1 C3 CONECT OE2 2 C3 P CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H1 1 N1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HXT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 xxCONECT H3P 1 O3P xxCONECT H2P 1 O2P END HET X2W 29 HETSYN X2W N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE HETNAM X2W N-ACETYL-L-GLUTAMYL 5-PHOSPHATE FORMUL X2W C7 H12 N1 O8 P1 RESIDUE X32 67 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O22 N10 CONECT O22 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O24 O23 N13 CONECT O24 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C25 H14 CONECT C15 3 C14 O29 N16 CONECT O29 1 C15 CONECT C25 4 C14 C26 H25 H25A CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C30 H17 CONECT C18 3 C17 O37 O19 CONECT O37 1 C18 CONECT C30 4 C17 C31 H30 H30A CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C32 3 C31 C33 H32 CONECT C35 3 C36 C34 H35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 xxCONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HO19 1 O19 END HET X32 67 HETNAM X32 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 X32 sphoryl]-L-leucyl-L-phenylalanine FORMUL X32 C24 H32 N3 O7 P1 RESIDUE X35 30 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET X35 30 HETNAM X35 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri HETNAM 2 X35 din-3-yl)methanone FORMUL X35 C12 H12 N4 O1 S1 RESIDUE X36 34 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET X36 34 HETNAM X36 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)metha HETNAM 2 X36 none FORMUL X36 C16 H13 N3 O1 S1 RESIDUE X37 57 CONECT N1 3 C2 C21 C22 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 C9 C20 CONECT N5 4 C4 HN5 HN5A HN5B CONECT C9 4 C4 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C13 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 C4 C21 H20 H20A CONECT C21 4 N1 C20 H21 H21A CONECT C22 3 N1 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 HN27 CONECT C29 3 N27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C26 C30 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN5B 1 N5 CONECT HN27 1 N27 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 END HET X37 57 HETNAM X37 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4- HETNAM 2 X37 yl)piperidin-4-aminium FORMUL X37 C22 H30 N5 1+ RESIDUE X39 48 CONECT N1 3 C2 C10 C22 CONECT C2 4 N1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 N5 C9 C11 CONECT N5 3 C4 H51N H52N CONECT C9 4 C4 C10 H91C H92C CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 C4 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CL1 C20 CONECT CL1 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 N1 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C26 C30 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 END HET X39 48 HETNAM X39 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDI HETNAM 2 X39 N-4-YL)PIPERIDINE-4-CARBOXAMIDE FORMUL X39 C19 H21 Cl1 N6 O1 RESIDUE X3A 33 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET X3A 33 HETNAM X3A [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl HETNAM 2 X3A )methanone FORMUL X3A C15 H12 N4 O1 S1 RESIDUE X3J 30 CONECT C' 3 O1' O2' C1 CONECT O1' 2 C' H1' CONECT O2' 1 C' CONECT C1 4 C' CAP H11C H12C CONECT C3 4 N3 C4 H31C H32C CONECT N3 3 C3 H31N H32N CONECT O3 2 CAP H3 CONECT CM3 3 O3' CAP OAF CONECT O3' 2 CM3 H3' CONECT C4 4 C3 N4 H41C H42C CONECT N4 3 C4 C4' H4 CONECT C4' 3 N4 O4 CM4 CONECT CAP 4 C1 O3 CM3 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' CAP HM41 HM42 CONECT OAF 1 CM3 CONECT H1' 1 O1' CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H3 1 O3 CONECT H3' 1 O3' CONECT H4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 END HET X3J 30 HETSYN X3J 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE HETNAM X3J (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBU HETNAM 2 X3J TANEDIOIC ACID FORMUL X3J C8 H14 N2 O6 RESIDUE X3X 30 CONECT O3 2 C3 H1 CONECT C3 4 O3 C2 H2 H3 CONECT C2 4 C3 O2 C1 H4 CONECT O2 2 C2 H5 CONECT C1 4 C2 O1 H6 H7 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAF OAA O6 CONECT OAF 2 PAO H8 CONECT OAA 1 PAO CONECT O6 2 PAO C6 CONECT C6 4 O6 C5 H9 H10 CONECT C5 4 C6 O5 C4 H11 CONECT O5 2 C5 H12 CONECT C4 4 C5 O4 H13 H14 CONECT O4 2 C4 H15 CONECT H1 1 O3 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 O2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 OAF CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 O5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 O4 END HET X3X 30 HETSYN X3X diglycerolphosphate HETNAM X3X bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate FORMUL X3X C6 H15 O8 P1 RESIDUE X40 38 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 2 C14 C15 CONECT N04 3 C07 HN04 HN0A CONECT N05 3 S25 HN05 HN0B CONECT C06 3 C07 C10 S24 CONECT C07 3 N01 N04 C06 CONECT C08 3 N01 N02 S24 CONECT C09 3 N02 C16 C20 CONECT C10 3 C06 C11 O21 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C11 H15 CONECT C16 3 C09 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S25 CONECT C19 3 C18 C20 H19 CONECT C20 3 C09 C19 H20 CONECT O21 1 C10 CONECT O22 1 S25 CONECT O23 1 S25 CONECT S24 2 C06 C08 CONECT S25 4 N05 C18 O22 O23 CONECT HN02 1 N02 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET X40 38 HETNAM X40 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 X40 mino}benzenesulfonamide FORMUL X40 C15 H13 N5 O3 S2 RESIDUE X41 98 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 C14 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 H29 H30 H31 CONECT O7 2 C2 C18 CONECT C18 3 O7 O8 C19 CONECT O8 1 C18 CONECT C19 4 C18 C20 H32 H33 CONECT C20 4 C19 C21 H34 H35 CONECT C21 4 C20 C22 H36 H37 CONECT C22 4 C21 C23 H38 H39 CONECT C23 4 C22 C24 H40 H41 CONECT C24 4 C23 C25 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT C26 4 C25 C27 H46 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C29 4 C28 C30 H52 H53 CONECT C30 4 C29 C31 H54 H55 CONECT C31 4 C30 H56 H57 H58 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C20 CONECT H35 1 C20 CONECT H36 1 C21 CONECT H37 1 C21 CONECT H38 1 C22 CONECT H39 1 C22 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C29 CONECT H53 1 C29 CONECT H54 1 C30 CONECT H55 1 C30 CONECT H56 1 C31 CONECT H57 1 C31 CONECT H58 1 C31 END HET X41 98 HETNAM X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X41 C31 H58 O8 P1 1- RESIDUE X42 39 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S26 HN04 HN0B CONECT C05 3 C06 C09 S25 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S25 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O21 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F24 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S26 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT O21 1 C09 CONECT O22 1 S26 CONECT O23 1 S26 CONECT F24 1 C14 CONECT S25 2 C05 C07 CONECT S26 4 N04 C18 O22 O23 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET X42 39 HETNAM X42 4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino} HETNAM 2 X42 benzenesulfonamide FORMUL X42 C16 H13 F1 N4 O3 S2 RESIDUE X43 41 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C20 C24 CONECT N17 3 C8 O18 O19 CONECT O18 1 N17 CONECT O19 1 N17 CONECT C20 3 C16 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C23 H24 CONECT S25 4 C22 O26 O27 N28 CONECT O26 1 S25 CONECT O27 1 S25 CONECT N28 3 S25 HN28 HN2A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN28 1 N28 CONECT HN2A 1 N28 END HET X43 41 HETNAM X43 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 X43 enzenesulfonamide FORMUL X43 C16 H13 N5 O5 S2 RESIDUE X44 44 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 HN03 HN0A CONECT N04 3 S28 HN04 HN0B CONECT N05 3 S29 HN05 HN0C CONECT C06 3 C07 C10 S27 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S27 CONECT C09 3 N02 C12 C16 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C17 C21 CONECT C12 3 C09 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S28 CONECT C15 3 C14 C16 H15 CONECT C16 3 C09 C15 H16 CONECT C17 3 C11 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S29 CONECT C20 3 C19 C21 H20 CONECT C21 3 C11 C20 H21 CONECT O22 1 C10 CONECT O23 1 S28 CONECT O24 1 S28 CONECT O25 1 S29 CONECT O26 1 S29 CONECT S27 2 C06 C08 CONECT S28 4 N04 C14 O23 O24 CONECT S29 4 N05 C19 O25 O26 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT HN05 1 N05 CONECT HN0C 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET X44 44 HETNAM X44 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]ami HETNAM 2 X44 no}benzenesulfonamide FORMUL X44 C16 H15 N5 O5 S3 RESIDUE X45 51 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C10 C11 C12 CONECT O1 2 C7 C8 CONECT C2 3 C1 C3 C7 CONECT N2 2 C9 C11 CONECT O2 1 C10 CONECT C3 3 C2 C4 H3 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C9 CONECT N4 2 C22 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C2 C6 CONECT C8 4 O1 H8 H8A H8B CONECT C9 4 N2 C4 C10 C13 CONECT C10 3 N1 O2 C9 CONECT C11 3 N1 N2 N3 CONECT C12 4 N1 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H18 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 N4 C21 H22 CONECT C23 3 N4 C19 H23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET X45 51 HETNAM X45 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3 HETNAM 2 X45 -pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one FORMUL X45 C23 H22 N4 O2 RESIDUE X46 38 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 O6 CONECT N2 3 C13 HN2 HN2A CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT C5 3 C1 C4 H5 CONECT O6 2 C2 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET X46 38 HETNAM X46 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphe HETNAM 2 X46 nyl)methanone FORMUL X46 C17 H15 N3 O2 S1 RESIDUE X48 23 CONECT O 1 C CONECT C 3 O N C1 CONECT N 2 C C4 CONECT C4 3 N C3 C5 CONECT C3 4 C4 C2 H1 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C C2 O1 CONECT O1 2 C1 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H5 CONECT C9 3 C10 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 H8 CONECT C6 3 C5 C7 H9 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C6 END HET X48 23 HETNAM X48 3-hydroxy-6-phenylpyridin-2(5H)-one FORMUL X48 C11 H9 N1 O2 RESIDUE X4A 25 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4A O4' C3' CONECT O4A 2 C4' H4A CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1A C2' H1' CONECT O1A 2 C1' H1A CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4A 1 O4A CONECT H1' 1 C1' CONECT H1A 1 O1A CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' END HET X4A 25 HETNAM X4A [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HETNAM 2 X4A DIHYDROGEN PHOSPHATE FORMUL X4A C5 H11 O8 P1 RESIDUE X4B 32 CONECT N01 3 C11 H101 H201 CONECT N02 3 C07 C12 HN02 CONECT N03 2 C14 C15 CONECT N04 3 C10 O19 O20 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N02 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 CL21 CONECT C10 3 N04 C05 C09 CONECT C11 3 N01 C06 O18 CONECT C12 4 N02 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N04 CONECT O20 1 N04 CONECT CL21 1 C09 CONECT H101 1 N01 CONECT H201 1 N01 CONECT HN02 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET X4B 32 HETNAM X4B 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide FORMUL X4B C13 H11 Cl1 N4 O3 RESIDUE X4S 71 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 H51 H51A CONECT O51 2 C51 C11 CONECT C11 4 C21 O51 S42 H11 CONECT S42 2 C11 C42 CONECT C42 4 S42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 O52 H52 H52A CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 S43 H12 CONECT S43 2 C12 C43 CONECT C43 4 S43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 S13 H13 CONECT S13 2 C13 C44 CONECT C44 4 S13 C54 C34 H44 CONECT C54 4 C44 O54 H54 H54A CONECT O54 2 C54 C14 CONECT C14 4 O54 O14 C24 H14 CONECT O14 2 C14 HO14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C44 C24 O34 H34 CONECT O34 2 C34 HO34 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H11 1 C11 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H12 1 C12 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H13 1 C13 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H14 1 C14 CONECT HO14 1 O14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 END HET X4S 71 HETSYN X4S thio-linked xylotetraose HETNAM X4S beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl HETNAM 2 X4S -(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta- HETNAM 3 X4S D-xylopyranose FORMUL X4S C20 H34 O14 S3 RESIDUE X4Z 63 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 N7 N8 CONECT C4 4 C1 N9 H41C H42C CONECT C5 4 C2 N9 C10 C11 CONECT N6 2 C2 N8 CONECT N7 2 C3 C12 CONECT N8 2 C3 N6 CONECT N9 3 C4 C5 C13 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C5 H111 H112 H113 CONECT C12 3 N7 C14 N15 CONECT C13 3 N9 N16 O17 CONECT C14 3 C12 C18 S19 CONECT N15 2 C12 C20 CONECT N16 3 C13 C21 H16 CONECT O17 1 C13 CONECT C18 3 C14 N22 C23 CONECT S19 2 C14 C24 CONECT C20 3 N15 N22 C25 CONECT C21 4 N16 C26 C27 H21 CONECT N22 2 C18 C20 CONECT C23 3 C18 C24 H23 CONECT C24 3 S19 C23 H24 CONECT C25 4 C20 H251 H252 H253 CONECT C26 3 C21 C28 C29 CONECT C27 4 C21 N30 H271 H272 CONECT C28 3 C26 C31 H28 CONECT C29 3 C26 C32 H29 CONECT N30 3 C27 C34 C35 CONECT C31 3 C28 C33 H31 CONECT C32 3 C29 C33 H32 CONECT C33 3 C31 C32 H33 CONECT C34 4 N30 H341 H342 H343 CONECT C35 4 N30 H351 H352 H353 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H33 1 C33 END HET X4Z 63 HETSYN X4Z PF-0375830 HETNAM X4Z (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMET HETNAM 2 X4Z HYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6- HETNAM 3 X4Z DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE FORMUL X4Z C25 H28 N8 O1 S1 RESIDUE X55 39 CONECT CAA 4 OAN HAA HAAA HAAB CONECT OAB 1 CAP CONECT OAC 2 CAR HOAC CONECT BRAD 1 CAS CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAR CAS HAJ CONECT CAK 3 CAT CAU HAK CONECT CAL 4 SAO CAP HAL HALA CONECT CAM 4 CAQ NAW HAM HAMA CONECT OAN 2 CAA CAT CONECT SAO 2 CAL CAV CONECT CAP 3 OAB CAL NAW CONECT CAQ 3 CAH CAI CAM CONECT CAR 3 OAC CAJ CAT CONECT CAS 3BRAD CAJ CAU CONECT CAT 3 CAK OAN CAR CONECT CAU 3 CAK CAS CAV CONECT CAV 4 SAO CAU NAW HAV CONECT NAW 3 CAM CAP CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV END HET X55 39 HETNAM X55 (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3 HETNAM 2 X55 -thiazolidin-4-one FORMUL X55 C17 H16 Br1 N1 O3 S1 RESIDUE X5S 88 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 H51 H51A CONECT O51 2 C51 C11 CONECT C11 4 C21 O51 S42 H11 CONECT S42 2 C11 C42 CONECT C42 4 S42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 O52 H52 H52A CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 S43 H12 CONECT S43 2 C12 C43 CONECT C43 4 S43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 S13 H13 CONECT S13 2 C13 C44 CONECT C44 4 S13 C34 C54 H44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 HO24 CONECT C54 4 C44 O54 H54 H54A CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 S45 H14 CONECT S45 2 C14 C45 CONECT C45 4 S45 C55 C35 H45 CONECT C55 4 C45 O55 H55 H55A CONECT O55 2 C55 C15 CONECT C15 4 O55 O15 C25 H15 CONECT O15 2 C15 HO15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C45 C25 O35 H35 CONECT O35 2 C35 HO35 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H11 1 C11 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H12 1 C12 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H13 1 C13 CONECT H44 1 C44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H14 1 C14 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 END HET X5S 88 HETSYN X5S thio-linked xylopentaose HETNAM X5S beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl HETNAM 2 X5S -(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta- HETNAM 3 X5S D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranose FORMUL X5S C25 H42 O17 S4 RESIDUE X62 31 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 2 C16 C17 CONECT N05 3 C11 O19 O20 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 CL21 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O18 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C17 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 N04 CL22 CONECT C17 3 N04 C14 H17 CONECT O18 1 C12 CONECT O19 1 N05 CONECT O20 1 N05 CONECT CL21 1 C10 CONECT CL22 1 C16 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 END HET X62 31 HETNAM X62 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-ni HETNAM 2 X62 trobenzamide FORMUL X62 C12 H9 Cl2 N5 O3 RESIDUE X63 42 CONECT N01 3 C10 C15 HN01 CONECT N02 3 C14 H102 H202 CONECT N03 2 C17 C18 CONECT N04 2 C18 C19 CONECT N05 3 C12 C20 HN05 CONECT N06 3 C18 H106 H206 CONECT N07 3 C13 O24 O25 CONECT C08 3 C09 C13 H08 CONECT C09 3 C08 C10 C14 CONECT C10 3 N01 C09 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N05 C11 C13 CONECT C13 3 N07 C08 C12 CONECT C14 3 N02 C09 O22 CONECT C15 4 N01 C16 H115 H215 CONECT C16 3 C15 C17 C19 CONECT C17 3 N03 C16 H17 CONECT C18 3 N03 N04 N06 CONECT C19 3 N04 C16 H19 CONECT C20 4 N05 C21 H120 H220 CONECT C21 4 C20 O23 H121 H221 CONECT O22 1 C14 CONECT O23 2 C21 HO23 CONECT O24 1 N07 CONECT O25 1 N07 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN05 1 N05 CONECT H106 1 N06 CONECT H206 1 N06 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT HO23 1 O23 END HET X63 42 HETNAM X63 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxye HETNAM 2 X63 thyl)amino]-5-nitrobenzamide FORMUL X63 C14 H17 N7 O4 RESIDUE X64 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 H103 H203 CONECT N04 3 S28 H104 H204 CONECT N05 3 C12 O25 O26 CONECT C06 3 C07 C10 S27 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S27 CONECT C09 3 N02 C17 C21 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C12 C16 CONECT C12 3 N05 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C09 C20 H21 CONECT O22 1 C10 CONECT O23 1 S28 CONECT O24 1 S28 CONECT O25 1 N05 CONECT O26 1 N05 CONECT S27 2 C06 C08 CONECT S28 4 N04 C19 O23 O24 CONECT HN02 1 N02 CONECT H103 1 N03 CONECT H203 1 N03 CONECT H104 1 N04 CONECT H204 1 N04 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET X64 41 HETNAM X64 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 X64 enzenesulfonamide FORMUL X64 C16 H13 N5 O5 S2 RESIDUE X65 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C14 HN7 CONECT N8 3 C3 O9 O10 CONECT O9 1 N8 CONECT O10 1 N8 CONECT C11 3 C5 N12 O13 CONECT N12 3 C11 H112 H212 CONECT O13 1 C11 CONECT C14 4 N7 C18 H114 H214 CONECT C15 3 C16 C20 S21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT S21 4 C15 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 H124 H224 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H112 1 N12 CONECT H212 1 N12 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H124 1 N24 CONECT H224 1 N24 END HET X65 38 HETNAM X65 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide FORMUL X65 C14 H14 N4 O5 S1 RESIDUE X66 25 CONECT N1 2 C2 C15 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 H1N3 H2N3 CONECT N4 2 C2 C5 CONECT C5 3 N4 C6 N14 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 HO12 CONECT C13 3 C6 C11 H13 CONECT N14 2 C5 C15 CONECT C15 3 N1 N14 N16 CONECT N16 3 C15 H116 H216 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H116 1 N16 CONECT H216 1 N16 END HET X66 25 HETNAM X66 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol FORMUL X66 C9 H9 N5 O2 RESIDUE X67 24 CONECT C1 3 N2 N3 N16 CONECT N2 3 C1 H1N2 H2N2 CONECT N3 2 C1 C4 CONECT C4 3 N3 C5 N13 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 F8 C9 CONECT F8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 O12 CONECT O12 2 C11 HO12 CONECT N13 2 C4 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 H115 H215 CONECT N16 2 C1 C14 CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO12 1 O12 CONECT H115 1 N15 CONECT H215 1 N15 END HET X67 24 HETNAM X67 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol FORMUL X67 C9 H8 F1 N5 O1 RESIDUE X69 36 CONECT N01 3 C07 C12 HN01 CONECT N02 3 C11 H102 H202 CONECT N03 2 C14 C15 CONECT N04 3 C10 O20 O21 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 O22 CONECT C10 3 N04 C05 C09 CONECT C11 3 N02 C06 O19 CONECT C12 4 N01 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 O22 H118 H218 H318 CONECT O19 1 C11 CONECT O20 1 N04 CONECT O21 1 N04 CONECT O22 2 C09 C18 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 END HET X69 36 HETNAM X69 4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamid HETNAM 2 X69 e FORMUL X69 C14 H14 N4 O4 RESIDUE X6A 33 CONECT N01 3 C09 C14 HN01 CONECT N02 3 C13 H102 H202 CONECT N03 2 C16 C17 CONECT N04 2 C17 C18 CONECT N05 3 C12 O20 O21 CONECT N06 3 C17 H106 H206 CONECT C07 3 C08 C12 H07 CONECT C08 3 C07 C09 C13 CONECT C09 3 N01 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 CL22 CONECT C12 3 N05 C07 C11 CONECT C13 3 N02 C08 O19 CONECT C14 4 N01 C15 H114 H214 CONECT C15 3 C14 C16 C18 CONECT C16 3 N03 C15 H16 CONECT C17 3 N03 N04 N06 CONECT C18 3 N04 C15 H18 CONECT O19 1 C13 CONECT O20 1 N05 CONECT O21 1 N05 CONECT CL22 1 C11 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H106 1 N06 CONECT H206 1 N06 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 END HET X6A 33 HETNAM X6A 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nit HETNAM 2 X6A robenzamide FORMUL X6A C12 H11 Cl1 N6 O3 RESIDUE X6B 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C10 C16 HN03 CONECT N04 3 C07 HN04 HN0A CONECT N05 3 S27 HN05 HN0B CONECT C06 3 C07 C10 S26 CONECT C07 3 N01 N04 C06 CONECT C08 3 N01 N02 S26 CONECT C09 3 N02 C11 C15 CONECT C10 3 N03 C06 O22 CONECT C11 3 C09 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 S27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C09 C14 H15 CONECT C16 3 N03 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 F25 CONECT C21 3 C16 C20 H21 CONECT O22 1 C10 CONECT O23 1 S27 CONECT O24 1 S27 CONECT F25 1 C20 CONECT S26 2 C06 C08 CONECT S27 4 N05 C13 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET X6B 41 HETNAM X6B 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino] HETNAM 2 X6B -1,3-thiazole-5-carboxamide FORMUL X6B C16 H14 F1 N5 O3 S2 RESIDUE X6C 43 CONECT CAA 4 CAQ HAA1 HAA2 HAA3 CONECT CAQ 3 CAA OAB N CONECT OAB 1 CAQ CONECT N 3 CAQ CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAO CONECT O 1 C CONECT NAO 3 C CAK HAO CONECT CAK 4 NAO CAS HAK1 HAK2 CONECT CAS 3 CAK CAF CAE CONECT CAF 3 CAS CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAE 3 CAS CAG HAE CONECT CAG 3 CAE CAT HAG CONECT CAT 3 CAH CAG CAU CONECT CAU 3 CAT OAP CAJ CONECT OAP 2 CAU CAI CONECT CAI 3 OAP NAN HAI CONECT NAN 2 CAI CAJ CONECT CAJ 3 CAU NAN HAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAO 1 NAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI END HET X6C 43 HETNAM X6C (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl HETNAM 2 X6C ]-4-oxidanyl-pyrrolidine-2-carboxamide FORMUL X6C C17 H19 N3 O4 RESIDUE X6D 67 CONECT CAN 4 CAL NBI HAN1 HAN2 CONECT CAL 4 CAN OAY HAL1 HAL2 CONECT OAY 2 CAL CAM CONECT CAM 4 OAY CAO HAM1 HAM2 CONECT CAO 4 CAM NBI HAO1 HAO2 CONECT NBI 3 CAN CAO CAT CONECT CAT 4 NBI CBB HAT1 HAT2 CONECT CBB 3 CAT CAG CAH CONECT CAG 3 CBB CAI HAG CONECT CAI 3 CAG CBD HAI CONECT CAH 3 CBB CAJ HAH CONECT CAJ 3 CAH CBD HAJ CONECT CBD 3 CAI CAJ CBE CONECT CBE 3 CBD NAX NAW CONECT NAX 3 CBE CBG HAX CONECT NAW 2 CBE CBH CONECT CBH 3 NAW CBG CBF CONECT CBG 3 NAX CBH NAV CONECT NAV 2 CBG CAK CONECT CAK 3 NAV CBC HAK CONECT CBC 3 CAK BR CBF CONECT BR 1 CBC CONECT CBF 3 CBH CBC NBK CONECT NBK 3 CBF CAR CAS CONECT CAR 4 NBK CAP HAR1 HAR2 CONECT CAP 4 CAR NBJ HAP1 HAP2 CONECT CAS 4 NBK CAQ HAS1 HAS2 CONECT CAQ 4 CAS NBJ HAQ1 HAQ2 CONECT NBJ 3 CAP CAQ CAU CONECT CAU 4 NBJ CBA HAU1 HAU2 CONECT CBA 3 CAU CAE CAF CONECT CAE 3 CBA CAC HAE CONECT CAC 3 CAE CAZ HAC CONECT CAZ 3 CAC CL CAD CONECT CL 1 CAZ CONECT CAD 3 CAZ CAF HAD CONECT CAF 3 CBA CAD HAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAX 1 NAX CONECT HAK 1 CAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAD 1 CAD END HET X6D 67 HETSYN X6D CTT137444 HETNAM X6D 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORP HETNAM 2 X6D HOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE FORMUL X6D C28 H30 Br1 Cl1 N6 O1 RESIDUE X6K 42 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C09 CONECT C06 3 N01 C05 O07 CONECT O07 2 C06 C08 CONECT C08 3 O07 C09 C11 CONECT C09 3 C05 C08 N10 CONECT N10 2 C09 C19 CONECT C11 3 C08 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 N12 C16 H171 H172 CONECT N18 2 C11 C19 CONECT C19 3 N10 N18 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O25 C26 CONECT O25 2 C24 H25 CONECT C26 3 C20 C24 H26 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 O25 END HET X6K 42 HETSYN X6K PI-103 HETNAM X6K 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDI HETNAM 2 X6K N-2-YL)PHENOL FORMUL X6K C19 H16 N4 O3 RESIDUE X72 31 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 2 C16 C17 CONECT N05 3 C11 O19 O20 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 CL21 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O18 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C17 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 N04 H16 CONECT C17 3 N04 C14 H17 CONECT O18 1 C12 CONECT O19 1 N05 CONECT O20 1 N05 CONECT CL21 1 C10 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET X72 31 HETNAM X72 4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzami HETNAM 2 X72 de FORMUL X72 C12 H10 Cl1 N5 O3 RESIDUE X73 32 CONECT N01 3 C07 C12 HN01 CONECT N02 3 C11 H102 H202 CONECT N03 2 C14 C15 CONECT N04 3 C10 O19 O20 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C05 C09 CONECT C11 3 N02 C06 O18 CONECT C12 4 N01 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 CL21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N04 CONECT O20 1 N04 CONECT CL21 1 C15 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET X73 32 HETNAM X73 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamid HETNAM 2 X73 e FORMUL X73 C13 H11 Cl1 N4 O3 RESIDUE X75 32 CONECT N01 3 C07 C12 HN01 CONECT N02 3 C11 H102 H202 CONECT N03 2 C14 C15 CONECT N04 3 C10 O19 O20 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 CL21 CONECT C10 3 N04 C05 C09 CONECT C11 3 N02 C06 O18 CONECT C12 4 N01 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 CL22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N04 CONECT O20 1 N04 CONECT CL21 1 C09 CONECT CL22 1 C15 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET X75 32 HETNAM X75 4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitr HETNAM 2 X75 obenzamide FORMUL X75 C13 H10 Cl2 N4 O3 RESIDUE X76 30 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 H102 H202 CONECT N03 2 C13 C14 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C04 C08 H09 CONECT C10 3 N02 C05 O17 CONECT C11 4 N01 C12 H111 H211 CONECT C12 3 C11 C13 C16 CONECT C13 3 N03 C12 H13 CONECT C14 3 N03 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT O17 1 C10 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET X76 30 HETNAM X76 2-[(pyridin-3-ylmethyl)amino]benzamide FORMUL X76 C13 H13 N3 O1 RESIDUE X7A 49 CONECT O20 2 C18 H1 CONECT C18 3 O20 O21 C1 CONECT O21 1 C18 CONECT C1 4 C18 N2 C3 C10 CONECT N2 3 C1 H2 H3 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 B7 H11 H12 CONECT B7 4 C6 O8 O9 O19 CONECT O8 2 B7 H13 CONECT O9 2 B7 H14 CONECT O19 2 B7 H15 CONECT C10 4 C1 C11 H16 H17 CONECT C11 4 C10 N12 H18 H19 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 N12 C16 H29 H30 CONECT H1 1 O20 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O8 CONECT H14 1 O9 CONECT H15 1 O19 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 END HET X7A 49 HETNAM X7A [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihy HETNAM 2 X7A droxy)borate(1-) FORMUL X7A C13 H28 B1 N2 O5 1- RESIDUE X7E 44 CONECT CAN 3 CAW CAU HAN CONECT CAW 3 CAN FAG CAV CONECT FAG 1 CAW CONECT CAV 3 CAW FAF CAL CONECT FAF 1 CAV CONECT CAL 3 CAV CAJ HAL CONECT CAJ 3 CAL CAU HAJ CONECT CAU 3 CAN CAJ CAQ CONECT CAQ 4 CAU OAC CAS HAQ CONECT OAC 2 CAQ HAC CONECT CAS 3 CAQ CAP CAY CONECT CAP 3 CAS CAA NAZ CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT NAZ 3 CAP CAB CAR CONECT CAB 4 NAZ HAB1 HAB2 HAB3 CONECT CAR 3 NAZ SAE NAO CONECT SAE 1 CAR CONECT NAO 3 CAR CAY HAO CONECT CAY 4 CAS NAO CAX HAY CONECT CAX 3 CAY CAM CAK CONECT CAM 3 CAX CAT HAM CONECT CAK 3 CAX CAH HAK CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAH CAT HAI CONECT CAT 3 CAM CAI OAD CONECT OAD 2 CAT HAD CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAC 1 OAC CONECT HAY 1 CAY CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO 1 NAO CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD END HET X7E 44 HETSYN X7E (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETH HETSYN 2 X7E YL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) HETNAM X7E (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-H HETNAM 2 X7E YDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)- HETNAM 3 X7E THIONE FORMUL X7E C19 H18 F2 N2 O2 S1 RESIDUE X7O 22 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 C6 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N1 N2 HC5 CONECT C6 4 C3 HC61 HC62 HC63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT N2 3 C5 HN21 HN22 CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET X7O 22 HETNAM X7O 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL X7O C6 H12 N2 O2 RESIDUE X81 122 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H54 H21 CONECT C13 4 C12 C14 H56 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 C18 H29 H30 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 H37 H38 H39 CONECT O7 2 C2 C22 CONECT C22 3 O7 O8 C23 CONECT O8 1 C22 CONECT C23 4 C22 C24 H40 H41 CONECT C24 4 C23 C25 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT C26 4 C25 C27 H46 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C29 4 C28 C30 H52 H53 CONECT C30 3 C29 C31 H55 CONECT C31 3 C30 C32 H57 CONECT C32 4 C31 C33 H58 H59 CONECT C33 4 C32 C34 H60 H61 CONECT C34 4 C33 C35 H62 H63 CONECT C35 4 C34 C36 H64 H65 CONECT C36 4 C35 C37 H66 H67 CONECT C37 4 C36 C38 H68 H69 CONECT C38 4 C37 C39 H70 H71 CONECT C39 4 C38 H72 H73 H74 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H54 1 C12 CONECT H21 1 C12 CONECT H56 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C29 CONECT H53 1 C29 CONECT H55 1 C30 CONECT H57 1 C31 CONECT H58 1 C32 CONECT H59 1 C32 CONECT H60 1 C33 CONECT H61 1 C33 CONECT H62 1 C34 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C35 CONECT H66 1 C36 CONECT H67 1 C36 CONECT H68 1 C37 CONECT H69 1 C37 CONECT H70 1 C38 CONECT H71 1 C38 CONECT H72 1 C39 CONECT H73 1 C39 CONECT H74 1 C39 END HET X81 122 HETNAM X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X81 C39 H74 O8 P1 1- RESIDUE X84 44 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O24 O25 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O22 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 O23 H121 H221 CONECT O22 1 C12 CONECT O23 2 C21 HO23 CONECT O24 1 N05 CONECT O25 1 N05 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT HO23 1 O23 END HET X84 44 HETNAM X84 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmeth HETNAM 2 X84 yl)amino]benzamide FORMUL X84 C16 H19 N5 O4 RESIDUE X85 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 N13 CONECT C7 3 C5 N8 O9 CONECT N8 3 C7 H1N8 H2N8 CONECT O9 1 C7 CONECT N10 3 C3 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT N13 3 C6 C14 HN13 CONECT C14 4 N13 C28 H114 H214 CONECT N15 3 C2 C16 HN15 CONECT C16 4 N15 C17 H116 H216 CONECT C17 4 C16 C18 H117 H217 CONECT C18 4 C17 N21 H118 H218 CONECT C19 4 C20 O24 H119 H219 CONECT C20 4 C19 N21 H120 H220 CONECT N21 3 C18 C20 C22 CONECT C22 4 N21 C23 H122 H222 CONECT C23 4 C22 O24 H123 H223 CONECT O24 2 C19 C23 CONECT C25 3 N26 C30 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C14 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H1N8 1 N8 CONECT H2N8 1 N8 CONECT HN13 1 N13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT HN15 1 N15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET X85 56 HETNAM X85 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin HETNAM 2 X85 -3-ylmethyl)amino]benzamide FORMUL X85 C20 H26 N6 O4 RESIDUE X86 47 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O24 O25 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O23 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 O26 H121 H221 CONECT C22 4 O26 H122 H222 H322 CONECT O23 1 C12 CONECT O24 1 N05 CONECT O25 1 N05 CONECT O26 2 C21 C22 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 END HET X86 47 HETNAM X86 4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmeth HETNAM 2 X86 yl)amino]benzamide FORMUL X86 C17 H21 N5 O4 RESIDUE X87 45 CONECT N01 3 C09 C14 HN01 CONECT N02 3 C13 HN02 HN0A CONECT N03 2 C16 C17 CONECT N04 3 C11 C20 HN04 CONECT N05 3 C22 HN05 HN0B CONECT N06 3 C12 O24 O25 CONECT C07 3 C08 C12 H07 CONECT C08 3 C07 C09 C13 CONECT C09 3 N01 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 N04 C10 C12 CONECT C12 3 N06 C07 C11 CONECT C13 3 N02 C08 O23 CONECT C14 4 N01 C15 H14 H14A CONECT C15 3 C14 C16 C19 CONECT C16 3 N03 C15 H16 CONECT C17 3 N03 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 4 N04 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N05 C21 H22 H22A CONECT O23 1 C13 CONECT O24 1 N06 CONECT O25 1 N06 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET X87 45 HETNAM X87 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl HETNAM 2 X87 )amino]benzamide FORMUL X87 C16 H20 N6 O3 RESIDUE X88 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C14 HN7 CONECT C8 3 C5 N9 O10 CONECT N9 3 C8 HN9 HN9A CONECT O10 1 C8 CONECT N11 3 C3 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT C14 4 N7 C18 H14 H14A CONECT C15 3 N16 C20 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C14 C17 N19 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 END HET X88 31 HETNAM X88 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide FORMUL X88 C12 H11 N5 O3 RESIDUE X89 39 CONECT O 2 CBA CBB CONECT C1 4 N1 CBA H1 H1A CONECT N1 3 C1 C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT CL2A 1 C2A CONECT CL2B 1 C2B CONECT CL4A 1 C4A CONECT CL4B 1 C4B CONECT C1A 3 C2A C6A CBA CONECT C1B 3 C2B C6B CBB CONECT C2A 3CL2A C1A C3A CONECT C2B 3CL2B C1B C3B CONECT C3A 3 C2A C4A HC3 CONECT C3B 3 C2B C4B HC3A CONECT C4A 3CL4A C3A C5A CONECT C4B 3CL4B C3B C5B CONECT C5A 3 C4A C6A HC5 CONECT C5B 3 C4B C6B HC5A CONECT C6A 3 C1A C5A HC6 CONECT C6B 3 C1B C5B HC6A CONECT CBA 4 O C1 C1A HCB CONECT CBB 4 O C1B HCBA HCBB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HC3 1 C3A CONECT HC3A 1 C3B CONECT HC5 1 C5A CONECT HC5A 1 C5B CONECT HC6 1 C6A CONECT HC6A 1 C6B CONECT HCB 1 CBA CONECT HCBA 1 CBB CONECT HCBB 1 CBB END HET X89 39 HETNAM X89 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophen HETNAM 2 X89 yl)ethyl]-1H-imidazole FORMUL X89 C18 H14 Cl4 N2 O1 RESIDUE X8A 52 CONECT O9 2 C7 H1 CONECT C7 3 O9 O8 C1 CONECT O8 1 C7 CONECT C1 4 C7 N6 C2 C10 CONECT N6 3 C1 C18 H2 CONECT C18 4 N6 H4 H5 H6 CONECT C2 4 C1 C3 H7 H8 CONECT C3 4 C2 C4 H9 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 B19 H13 H14 CONECT B19 4 C5 O22 O21 O20 CONECT O22 2 B19 H15 CONECT O21 2 B19 H16 CONECT O20 2 B19 H17 CONECT C10 4 C1 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C17 C13 CONECT C17 4 N12 C16 H23 H24 CONECT C16 4 C17 C15 H25 H26 CONECT C15 4 C16 C14 H27 H28 CONECT C14 4 C15 C13 H29 H30 CONECT C13 4 N12 C14 H31 H32 CONECT H1 1 O9 CONECT H2 1 N6 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 O22 CONECT H16 1 O21 CONECT H17 1 O20 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C13 CONECT H32 1 C13 END HET X8A 52 HETNAM X8A [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)hepty HETNAM 2 X8A l](trihydroxy)borate(1-) FORMUL X8A C14 H30 B1 N2 O5 1- RESIDUE X8D 24 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C10 H15 CONECT C11 3 C12 C10 C2 CONECT C10 3 C15 C11 N9 CONECT C3 3 C2 C4 H3 CONECT C2 3 C11 C3 C1 CONECT C4 3 C3 N5 N9 CONECT C7 3 N6 N9 O8 CONECT C1 4 C2 H11C H12C H13C CONECT N5 2 C4 N6 CONECT N6 3 C7 N5 H6 CONECT N9 3 C10 C4 C7 CONECT O8 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H6 1 N6 END HET X8D 24 HETNAM X8D 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE FORMUL X8D C11 H9 N3 O1 RESIDUE X8E 33 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C17 3 C18 C16 H17 CONECT C21 3 C20 C16 H21 CONECT C15 3 C14 C10 H15 CONECT C18 3 C17 N19 H18 CONECT C20 3 C21 N19 H20 CONECT C14 3 C13 C15 C16 CONECT C16 3 C17 C21 C14 CONECT C11 3 C12 C10 C2 CONECT C10 3 C15 C11 N9 CONECT C3 3 C2 C4 H3 CONECT C2 3 C11 C3 C1 CONECT C4 3 C3 N5 N9 CONECT C7 3 N6 N9 O8 CONECT C1 4 C2 H11C H12C H13C CONECT N19 2 C18 C20 CONECT N5 2 C4 N6 CONECT N6 3 C7 N5 H6 CONECT N9 3 C10 C4 C7 CONECT O8 1 C7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H6 1 N6 END HET X8E 33 HETNAM X8E 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1 HETNAM 2 X8E (2H)-ONE FORMUL X8E C16 H12 N4 O1 RESIDUE X8I 35 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C10 H15 CONECT C19 3 C18 C20 H19 CONECT C12 3 C13 C11 H12 CONECT C21 3 C16 C20 H21 CONECT C13 3 C14 C12 C16 CONECT C16 3 C17 C21 C13 CONECT C11 3 C12 C10 C2 CONECT C10 3 C15 C11 N9 CONECT C20 3 C19 C21 O22 CONECT C3 3 C2 C4 H3 CONECT C2 3 C11 C3 C1 CONECT C4 3 C3 N5 N9 CONECT C7 3 N6 N9 O8 CONECT C1 4 C2 H11C H12C H13C CONECT N5 2 C4 N6 CONECT N6 3 C7 N5 H6 CONECT N9 3 C10 C4 C7 CONECT O8 1 C7 CONECT O22 2 C20 H22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H6 1 N6 END HET X8I 35 HETNAM X8I 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quino HETNAM 2 X8I lin-1(2H)-one FORMUL X8I C17 H13 N3 O2 RESIDUE X8M 54 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA CAB NAX HAS CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT NAX 4 CAS CAC CAU CAV CONECT CAC 4 NAX HAC1 HAC2 HAC3 CONECT CAU 4 NAX CAN CAL HAU CONECT CAN 4 CAU CAT HAN1 HAN2 CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL CAV HAM1 HAM2 CONECT CAV 4 NAX CAM CAO HAV CONECT CAO 4 CAV CAT HAO1 HAO2 CONECT CAT 4 CAN CAO OAP HAT CONECT OAP 2 CAT CAQ CONECT CAQ 3 OAP OAD CAW CONECT OAD 1 CAQ CONECT CAW 4 CAQ CAK CAR HAW CONECT CAK 4 CAW OAE HAK1 HAK2 CONECT OAE 2 CAK HAE CONECT CAR 3 CAW CAI CAJ CONECT CAI 3 CAR CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAR CAH HAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAT 1 CAT CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH END HET X8M 54 HETSYN X8M (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OX HETSYN 2 X8M Y}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCT HETSYN 3 X8M ANE HETNAM X8M IPRATROPIUM FORMUL X8M C20 H30 N1 O3 1+ RESIDUE X8U 67 CONECT O2 2 C20 H2 CONECT C20 3 O2 O1 C19 CONECT O1 1 C20 CONECT C19 3 C20 N4 C21 CONECT N4 2 C19 C18 CONECT C21 3 C19 C22 S2 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT S2 2 C21 C18 CONECT C18 3 N4 S2 C15 CONECT C15 3 C18 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C11 C13 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 C8 CONECT C8 3 C9 C13 N3 CONECT N3 2 C8 N2 CONECT N2 3 N3 C7 HA CONECT C7 3 N2 S1 N1 CONECT S1 2 C7 C4 CONECT C4 3 S1 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HB CONECT N1 2 C7 C5 CONECT C5 3 C4 N1 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H2 1 O2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 C31 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HA 1 N2 CONECT H3 1 C3 CONECT HB 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET X8U 67 HETNAM X8U 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-di HETNAM 2 X8U hydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazol HETNAM 3 X8U e-4-carboxylic acid FORMUL X8U C31 H28 N4 O2 S2 RESIDUE X8Z 29 CONECT O1 1 C4 CONECT C4 3 O1 C2 N CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 S H11C H12C CONECT S 2 C1 H CONECT C3 4 C2 H31C H32C H33C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H 1 S CONECT H2 1 C2 CONECT N 3 C4 C8 C5 CONECT C8 4 N C9 C7 H8 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT O2 2 C9 HA CONECT C5 4 N C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C8 C6 H71C H72C CONECT H8 1 C8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HA 1 O2 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET X8Z 29 HETNAM X8Z L-CAPTOPRIL FORMUL X8Z C9 H15 N1 O3 S1 RESIDUE X92 56 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAK CAJ CAM CONECT CAM 4 CAV CAP HAM1 HAM2 CONECT CAP 4 CAM CAX HAP1 HAP2 CONECT CAX 4 CAP CAS HAX N CONECT CAS 3 CAX OAE OAB CONECT OAE 2 CAS HAE CONECT OAB 1 CAS CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT N 3 CAX CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NBB CONECT O 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT NBB 3 C CBA CAZ CONECT CBA 4 NBB CAO CAY HBA CONECT CAO 4 CBA CAL HAO1 HAO2 CONECT CAL 4 CAO CAN HAL1 HAL2 CONECT CAN 4 CAL CAY HAN1 HAN2 CONECT CAY 4 CBA CAN CAQ HAY CONECT CAQ 4 CAY CAZ HAQ1 HAQ2 CONECT CAZ 4 NBB CAQ CAT HAZ CONECT CAT 3 CAZ OAF OAC CONECT OAF 2 CAT HAF CONECT OAC 1 CAT CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAY 1 CAY CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAF 1 OAF END HET X92 56 HETNAM X92 RAMIPRILAT FORMUL X92 C21 H28 N2 O5 RESIDUE X93 59 CONECT CAJ 3 CAH CAW HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAI CAW HAK CONECT CAW 3 CAJ CAK CAN CONECT CAN 4 CAW CAQ HAN1 HAN2 CONECT CAQ 4 CAN CAY HAQ1 HAQ2 CONECT CAY 4 CAQ CAT N HAY CONECT CAT 3 CAY OAE OAB CONECT OAE 2 CAT HAE CONECT OAB 1 CAT CONECT N 3 CAY CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NBC CONECT O 1 C CONECT NBC 3 C CBB CBA CONECT CBB 4 NBC CAP CAZ HBB CONECT CAP 4 CBB CAM HAP1 HAP2 CONECT CAM 4 CAP CAL HAM1 HAM2 CONECT CAL 4 CAM CAO HAL1 HAL2 CONECT CAO 4 CAL CAZ HAO1 HAO2 CONECT CAZ 4 CBB CAO CAR HAZ CONECT CAR 4 CAZ CBA HAR1 HAR2 CONECT CBA 4 NBC CAR CAU HBA CONECT CAU 3 CBA OAF OAC CONECT OAF 1 CAU CONECT OAC 2 CAU HAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY 1 CAY CONECT H 1 N CONECT HAE 1 OAE CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAZ 1 CAZ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAC 1 OAC END HET X93 59 HETNAM X93 TRANDOLAPRILAT FORMUL X93 C22 H30 N2 O5 RESIDUE X94 52 CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAH 4 CAA CAK HAH1 HAH2 CONECT CAK 4 CAH CAU HAK1 HAK2 CONECT CAU 4 CAK CAP N HAU CONECT CAP 3 CAU OAF OAC CONECT OAF 2 CAP HAF CONECT OAC 1 CAP CONECT N 3 CAU CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAX CONECT O 1 C CONECT NAX 3 C CAW CAV CONECT CAW 4 NAX CAM CAT HAW CONECT CAL 4 CAI CAT HAL1 HAL2 CONECT CAI 4 CAL CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAM HAJ1 HAJ2 CONECT CAM 4 CAW CAJ HAM1 HAM2 CONECT CAT 4 CAW CAL CAN HAT CONECT CAN 4 CAT CAV HAN1 HAN2 CONECT CAV 4 NAX CAN CAQ HAV CONECT CAQ 3 CAV OAD OAG CONECT OAD 2 CAQ HAD CONECT OAG 1 CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAU 1 CAU CONECT H 1 N CONECT HAF 1 OAF CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAT 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 OAD END HET X94 52 HETNAM X94 PERINDOPRILAT FORMUL X94 C17 H28 N2 O5 RESIDUE X95 70 CONECT C 3 OXT CA O CONECT OXT 2 C HXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAT HB1C HB2C CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAL HAH CONECT CAI 3 CAG CAM HAI CONECT CAL 3 CAH CBD HAL CONECT CAT 4 CB CBD HAT1 HAT2 CONECT CBD 3 CAL CAT CAM CONECT CAM 3 CAI CBD HAM CONECT O 1 C CONECT NAA 3 CAQ HAA1 HAA2 CONECT N 3 CA CBI H CONECT CAQ 4 NAA CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAU HAS1 HAS2 CONECT CAU 4 CAS CBI HAU1 HAU2 CONECT OAD 1 CBC CONECT CBC 3 OAD CBI NAX CONECT CBI 4 N CAU CBC HBI CONECT OAC 2 CBB HAC CONECT OAF 1 CBB CONECT CAJ 3 CAK CAN HAJ CONECT CAK 3 CAJ CAO HAK CONECT CAN 3 CAJ CBF HAN CONECT CAO 3 CAK CBG HAO CONECT CAP 3 CBE NXZ HAP CONECT CAW 4 CBE CBJ HAW1 HAW2 CONECT NAX 3 CBC CBJ HAX CONECT CBB 3 OAC OAF CBJ CONECT CBE 3 CAP CAW CBG CONECT CBF 3 CAN CBG NXZ CONECT CBG 3 CAO CBE CBF CONECT CBJ 4 CAW NAX CBB HBJ CONECT NXZ 3 CAP CBF HXZ CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT H 1 N CONECT HBI 1 CBI CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC 1 OAC CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HXZ 1 NXZ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBJ 1 CBJ CONECT HAX 1 NAX END HET X95 70 HETNAM X95 (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHA HETNAM 2 X95 N FORMUL X95 C27 H34 N4 O5 RESIDUE X96 38 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 HN2 HN2A CONECT O2 1 N1 CONECT C3 3 C2 C4 C7 CONECT N3 3 C4 C8 HN3 CONECT O3 1 C7 CONECT C4 3 C3 N3 C5 CONECT N4 3 C15 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N2 C3 O3 CONECT C8 4 N3 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 N4 C12 H15 H15A CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET X96 38 HETNAM X96 2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide FORMUL X96 C15 H16 N4 O3 RESIDUE X97 68 CONECT C 3 O C1 N CONECT O 1 C CONECT C1 4 C C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C8 CONECT C5 3 N4 N6 O9 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C11 C17 CONECT C8 3 N4 C7 O10 CONECT O9 1 C5 CONECT O10 1 C8 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N 3 C CA CD CONECT CA 4 N C4 CB HA CONECT C4 3 CA O1 N1 CONECT O1 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT N1 3 C4 CD1 CA1 CONECT CD1 4 N1 CG1 HD HDA CONECT CA1 4 N1 CB1 HA1 HAA CONECT CB1 4 CA1 CG1 HB HBA CONECT CG1 4 CD1 CB1 HG HGA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HD 1 CD1 CONECT HDA 1 CD1 CONECT HA1 1 CA1 CONECT HAA 1 CA1 CONECT HB 1 CB1 CONECT HBA 1 CB1 CONECT HG 1 CG1 CONECT HGA 1 CG1 END HET X97 68 HETNAM X97 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin- HETNAM 2 X97 1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione FORMUL X97 C28 H32 N4 O4 RESIDUE X98 61 CONECT C 3 O C1 N CONECT O 1 C CONECT C1 4 C C2 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C12 CONECT C4 3 N3 C5 O13 CONECT C5 3 C4 N6 C14 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N3 C7 C11 CONECT O13 1 C4 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N 3 C CA CD CONECT CA 4 N C3 CB HA CONECT C3 3 CA O1 N1 CONECT O1 1 C3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT N1 3 C3 CD1 CA1 CONECT CD1 4 N1 CG1 HD HDA CONECT CA1 4 N1 CB1 HA1 HAA CONECT CB1 4 CA1 CG1 HB HBA CONECT CG1 4 CD1 CB1 HG HGA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HD 1 CD1 CONECT HDA 1 CD1 CONECT HA1 1 CA1 CONECT HAA 1 CA1 CONECT HB 1 CB1 CONECT HBA 1 CB1 CONECT HG 1 CG1 CONECT HGA 1 CG1 END HET X98 61 HETNAM X98 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin- HETNAM 2 X98 1-yl]propyl}-3-phenylquinoxalin-2(1H)-one FORMUL X98 C26 H28 N4 O3 RESIDUE X99 50 CONECT C 3 O C1 N CONECT O 1 C CONECT C1 4 C C2 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C5 CONECT C4 3 N3 O6 C8 CONECT C5 3 N3 O7 C13 CONECT O6 1 C4 CONECT O7 1 C5 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C5 C8 C12 CONECT N 3 C CD CA CONECT CD 4 N CG HD HDA CONECT CA 4 N CB C3 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CD CB F1 F2 CONECT C3 3 CA O1 N1 CONECT O1 1 C3 CONECT F1 1 CG CONECT F2 1 CG CONECT N1 3 C3 CD1 CA1 CONECT CD1 4 N1 CG1 HD1 HDA1 CONECT CA1 4 N1 CB1 HA1 HAA CONECT CB1 4 CA1 CG1 HB1 HBA1 CONECT CG1 4 CD1 CB1 HG HGA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HD 1 CD CONECT HDA 1 CD CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HDA1 1 CD1 CONECT HA1 1 CA1 CONECT HAA 1 CA1 CONECT HB1 1 CB1 CONECT HBA1 1 CB1 CONECT HG 1 CG1 CONECT HGA 1 CG1 END HET X99 50 HETNAM X99 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrr HETNAM 2 X99 olidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione FORMUL X99 C20 H21 F2 N3 O4 RESIDUE X9F 43 CONECT C7 3 N2 N6 N1 CONECT N2 2 C7 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 N6 CONECT N3 3 C10 C11 H3 CONECT C11 3 N3 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N4 C17 CONECT N4 3 C15 N5 H4 CONECT N5 2 N4 C16 CONECT C16 3 N5 C17 H16 CONECT C17 3 C11 C15 C16 CONECT N6 2 C7 C10 CONECT C1 4 S1 H11C H12C H13C CONECT S1 4 C1 O1 O2 C2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 S1 C3 C18 CONECT C3 3 C2 C4 HA CONECT C4 3 C3 C5 HB CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 C18 CONECT N1 3 C7 C6 H1 CONECT C18 3 C2 C6 H18 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H16 1 C16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT HA 1 C3 CONECT H18 1 C18 CONECT HB 1 C4 CONECT H5 1 C5 END HET X9F 43 HETNAM X9F N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYR HETNAM 2 X9F IMIDINE-2,4-DIAMINE FORMUL X9F C18 H16 N6 O2 S1 RESIDUE X9I 36 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 H1N2 H2N2 CONECT O2 1 N1 CONECT C3 3 C2 C4 C7 CONECT N3 3 C4 C8 HN3 CONECT O3 1 C7 CONECT C4 3 C3 N3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N2 C3 O3 CONECT C8 4 N3 C9 H18 H28 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 O16 O17 CONECT O16 2 C15 H131 CONECT O17 1 C15 CONECT H2 1 C2 CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H131 1 O16 END HET X9I 36 HETNAM X9I 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic aci HETNAM 2 X9I d FORMUL X9I C15 H13 N3 O5 RESIDUE X9Q 37 CONECT CD1 3 CE1 CG2 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG2 HD2 CONECT CG2 3 CD1 CD2 CB2 CONECT CB2 4 CG2 CA2 HB21 HB22 CONECT CA2 3 CB2 C2 N2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N2 2 CA2 C1 CONECT C1 4 N2 CA1 N3 H1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 HN11 HN12 CONECT N3 3 C2 C1 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET X9Q 37 HETSYN X9Q CHROMOPHORE (ALA, PHE, GLY) HETNAM X9Q {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO- HETNAM 2 X9Q 1H-IMIDAZOL-1-YL}ACETIC ACID FORMUL X9Q C14 H17 N3 O3 RESIDUE XA0 33 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 H102 H202 CONECT N03 3 C09 O19 O20 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 CL21 CONECT C09 3 N03 C04 C08 CONECT C10 3 N02 C05 O18 CONECT C11 4 N01 C12 H111 H211 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F23 CONECT C15 3 C14 C16 F24 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O18 1 C10 CONECT O19 1 N03 CONECT O20 1 N03 CONECT CL21 1 C08 CONECT F22 1 C16 CONECT F23 1 C14 CONECT F24 1 C15 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 END HET XA0 33 HETNAM XA0 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzam HETNAM 2 XA0 ide FORMUL XA0 C14 H9 Cl1 F3 N3 O3 RESIDUE XA1 56 CONECT CL1 1 C23 CONECT C23 3 CL1 C22 C24 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C20 H2 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C20 H4 CONECT C20 3 C21 C25 C19 CONECT C19 4 C20 N16 H5 H6 CONECT N16 3 C19 C15 C17 CONECT C15 4 N16 C14 H8 H9 CONECT C14 4 C15 C13 H10 H11 CONECT C17 4 N16 C18 H12 H13 CONECT C18 4 C17 C13 H14 H15 CONECT C13 4 C14 C18 C4 H16 CONECT C4 4 C13 C1 N5 C6 CONECT C1 3 C4 O3 O2 CONECT O3 2 C1 H17 CONECT O2 1 C1 CONECT N5 3 C4 H18 H19 CONECT C6 4 C4 C7 H21 H22 CONECT C7 4 C6 C8 H23 H24 CONECT C8 4 C7 C9 H25 H26 CONECT C9 4 C8 B10 H27 H28 CONECT B10 4 C9 O27 O12 O11 CONECT O27 2 B10 H29 CONECT O12 2 B10 H30 CONECT O11 2 B10 H31 CONECT H1 1 C22 CONECT H2 1 C21 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C13 CONECT H17 1 O3 CONECT H18 1 N5 CONECT H19 1 N5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C9 CONECT H28 1 C9 CONECT H29 1 O27 CONECT H30 1 O12 CONECT H31 1 O11 END HET XA1 56 HETNAM XA1 {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin- HETNAM 2 XA1 4-yl]pentyl}(trihydroxy)borate(1-) FORMUL XA1 C18 H29 B1 Cl1 N2 O5 1- RESIDUE XAA 20 CONECT C5 3 N1 C4 HC5 CONECT N1 2 C5 C2 CONECT C4 3 C5 S3 HC4 CONECT C2 3 N1 S3 C6 CONECT S3 2 C4 C2 CONECT C6 4 C2 N7 C8 HC6 CONECT N7 3 C6 HN71 HN72 CONECT C8 4 C6 C9 O10 HC8 CONECT C9 4 C8 HC1 HC2 HC3 CONECT O10 2 C8 H10 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC1 1 C9 CONECT HC2 1 C9 CONECT HC3 1 C9 CONECT H10 1 O10 END HET XAA 20 HETNAM XAA (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL FORMUL XAA C6 H10 N2 O1 S1 RESIDUE XAC 59 CONECT C1 3 O1 N2 C5 CONECT N1 3 C2 C4 C8 CONECT O1 1 C1 CONECT C2 3 N1 N2 O2 CONECT N2 3 C1 C2 C6 CONECT O2 1 C2 CONECT C3 3 N3 N4 C15 CONECT N3 2 C3 C4 CONECT O3 2 C12 C18 CONECT C4 3 N1 N3 C5 CONECT N4 3 C3 C5 HN4 CONECT O4 1 C19 CONECT C5 3 C1 C4 N4 CONECT N5 3 C19 C20 HN5 CONECT C6 4 N2 C7 H6 H6A CONECT N6 3 C21 HN6 HN6A CONECT C7 4 C6 C11 H7 H7A CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C7 H11 H11A H11B CONECT C12 3 O3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C3 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 O3 C19 H18 H18A CONECT C19 3 O4 N5 C18 CONECT C20 4 N5 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET XAC 59 HETNAM XAC N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-t HETNAM 2 XAC etrahydro-1H-purin-8-yl)phenoxy]acetamide FORMUL XAC C21 H28 N6 O4 RESIDUE XAD 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O5' N9 H1' CONECT O5' 2 C5' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET XAD 39 HETSYN XAD 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE HETNAM XAD 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS HETNAM 2 XAD YL)-9H-PURIN-6-AMINE FORMUL XAD C11 H16 N5 O6 P1 RESIDUE XAE 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C5 3 C4 C6 CP CONECT C4 3 C5 N3 CD CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C10 3 N9 C11 CD CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P xxCONECT HO1P 1 OP1 xxCONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HP 1 CP CONECT HD 1 CD CONECT HO3' 1 O3' END HET XAE 42 HETNAM XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 XAE -3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE FORMUL XAE C14 H16 N5 O6 P1 RESIDUE XAH 60 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N7 C8 H6 CONECT N7 3 C6 HN7 HN7A CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 O11 HN10 CONECT O11 2 N10 P12 CONECT P12 4 O11 O13 O14 O15 CONECT O13 2 P12 HO13 CONECT O14 1 P12 CONECT O15 2 P12 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 C23 CONECT C19 4 C17 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT C21 4 C19 O22 C23 H21 CONECT O22 2 C21 HO22 CONECT C23 4 O18 C21 N24 H23 CONECT N24 3 C23 C25 C28 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 C32 CONECT C28 3 N24 C27 N29 CONECT N29 2 C28 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 HN33 HN3A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN10 1 N10 xxCONECT HO13 1 O13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET XAH 60 HETNAM XAH 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosin HETNAM 2 XAH e FORMUL XAH C16 H27 N8 O8 P1 RESIDUE XAL 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 xxCONECT HOP3 1 OP3 END HET XAL 39 HETNAM XAL [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XAL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XAL C12 H16 N5 O5 P1 RESIDUE XAN 15 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H8 1 C8 END HET XAN 15 HETNAM XAN XANTHINE FORMUL XAN C5 H4 N4 O2 RESIDUE XAO 46 CONECT C1 4 N C2 C7' H1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C7' 4 C1 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET XAO 46 HETNAM XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE FORMUL XAO C14 H29 N1 O2 RESIDUE XAP 16 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 N2 CONECT N2 3 O1 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET XAP 16 HETNAM XAP 3-AMINOOXY-1-AMINOPROPANE FORMUL XAP C3 H10 N2 O1 RESIDUE XAR 39 CONECT O3P 2 P HOP3 CONECT O1P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' C7' N9 H1' CONECT C7' 3 C1' C6' H7' CONECT C6' 3 C4' C7' H6' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 H2 xxCONECT HOP3 1 O3P xxCONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET XAR 39 HETNAM XAR [(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX HETNAM 2 XAR -2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL XAR C12 H16 N5 O5 P1 RESIDUE XAT 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C18 O4 CONECT C6 4 C1 C5 C7 O4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT O4 2 C5 C6 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C38 O24 CONECT C26 4 C21 C25 C27 O24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET XAT 100 HETSYN XAT VIOLAXANTHIN HETNAM XAT (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TET HETNAM 2 XAT RAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL XAT C40 H56 O4 RESIDUE XAV 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAP CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAJ CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT FAB 1 CAU CONECT FAC 1 CAU CONECT FAD 1 CAU CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAH CAP HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 4 CAJ SAN HAI HAIA CONECT CAJ 4 C4 CAI HAJ HAJA CONECT CAK 4 C5 SAN HAK HAKA CONECT SAN 2 CAI CAK CONECT CAP 3 C2 CAE CAF CONECT CAQ 3 CAG CAH CAU CONECT CAU 4 FAB FAC FAD CAQ CONECT HO6 1 O6 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET XAV 32 HETNAM XAV 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano HETNAM 2 XAV [4,3-d]pyrimidin-4-ol FORMUL XAV C14 H11 F3 N2 O1 S1 RESIDUE XAX 41 CONECT P 4 O1P O2P O3P O4' CONECT N1 2 C2 C10 CONECT O1 1 MO CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT O2 2 MO HO2 CONECT N3 3 C2 C4 HN3 CONECT S3 1 MO CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 HN8 CONECT C9 3 C4 N5 C10 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 MO C1' CONECT C10 3 N1 N8 C9 CONECT O1P 2 P HO1P CONECT C2' 3 C1' S2' C3' CONECT S2' 2 MO C2' CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' H4' H4'A CONECT O4' 2 P C4' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 xxCONECT HO1P 1 O1P CONECT H3' 1 C3' xxCONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H4'A 1 C4' END HET XAX 41 HETNAM XAX {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3, HETNAM 2 XAX 5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]me HETNAM 3 XAX thyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)mo HETNAM 4 XAX lybdenum FORMUL XAX C10 H13 Mo1 N5 O8 P1 S3 RESIDUE XAZ 22 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N6 CONECT C5 4 C4 H51C H52C H53C CONECT N6 3 C4 N7 C11 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 C10 CONECT N9 3 C8 H91N H92N CONECT C10 3 C8 C11 H10 CONECT C11 3 N6 C10 N12 CONECT N12 2 C2 C11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H10 1 C10 END HET XAZ 22 HETNAM XAZ 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine FORMUL XAZ C8 H10 N4 RESIDUE XBB 17 CONECT C2 3 N1 C3 HC2 CONECT N1 2 C2 C6 CONECT C3 4 C2 C4 HC31 HC32 CONECT C6 4 N1 C5 HC61 HC62 CONECT C5 4 C6 C4 N7 HC5 CONECT C4 4 C3 C5 HC41 HC42 CONECT N7 3 C5 HN71 HN72 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET XBB 17 HETNAM XBB (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE FORMUL XBB C5 H10 N2 RESIDUE XBG 24 CONECT NBB 3 CAZ CBA HBB CONECT CAZ 4 NBB CAT CAQ HAZ CONECT CAT 3 CAZ OAC OAF CONECT OAC 1 CAT CONECT CAN 4 CAY CAL HAN1 HAN2 CONECT OAF 2 CAT HAF CONECT CAQ 4 CAZ CAY HAQ1 HAQ2 CONECT CAY 4 CAN CAQ CBA HAY CONECT CBA 4 NBB CAY CAO HBA CONECT CAL 4 CAN CAO HAL1 HAL2 CONECT CAO 4 CBA CAL HAO1 HAO2 CONECT HBB 1 NBB CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAY 1 CAY CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAF 1 OAF END HET XBG 24 HETNAM XBG (2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC HETNAM 2 XBG -ACID FORMUL XBG C8 H13 N1 O2 RESIDUE XBJ 59 CONECT C01 3 C02 C10 H01 CONECT C02 3 C01 C03 O31 CONECT C03 3 C02 C04 O29 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 C10 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 C21 CONECT N08 2 C07 C09 CONECT C09 3 N08 C10 N11 CONECT C10 3 C01 C05 C09 CONECT N11 3 C09 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 C12 N15 H161 H162 CONECT C17 4 C13 C18 C19 O20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT O20 2 C17 H20 CONECT C21 3 C07 C22 C26 CONECT C22 3 C21 C23 O28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 F27 CONECT C26 3 C21 C25 H26 CONECT F27 1 C25 CONECT O28 2 C22 H28 CONECT O29 2 C03 C30 CONECT C30 4 O29 H301 H302 H303 CONECT O31 2 C02 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 O20 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H28 1 O28 CONECT H24 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET XBJ 59 HETNAM XBJ 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRR HETNAM 2 XBJ OLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL FORMUL XBJ C23 H27 F1 N4 O4 RESIDUE XBK 93 CONECT N 3 C9 HN HNA CONECT C1 4 O1 C2 C33 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 C4 H2 CONECT O2 2 C3 HO2 CONECT C3 3 C2 O2 O3 CONECT O3 1 C3 CONECT C4 4 C2 C5 O12 H4 CONECT O4 2 C6 C7 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C8 HO5 CONECT C6 4 O4 C5 C13 H6 CONECT O6 2 C10 HO6 CONECT C7 4 O4 O7 C8 H7 CONECT O7 2 C7 C11 CONECT C8 4 O5 C7 C9 H8 CONECT O8 2 C22 C24 CONECT C9 4 N C8 C10 H9 CONECT O9 1 C24 CONECT C10 4 O6 C9 C11 H10 CONECT O10 2 C30 HO10 CONECT C11 4 O7 C10 C12 H11 CONECT O11 2 C32 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT O12 2 C4 C32 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O8 C21 C23 H22 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 O8 O9 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 O10 C29 C31 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 O11 O12 C31 C33 CONECT C33 4 C1 C32 H33 H33A CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HO2 1 O2 CONECT HO11 1 O11 END HET XBK 93 HETNAM XBK 4,5-DE-EPOXYPIMARICIN FORMUL XBK C33 H47 N1 O12 RESIDUE XBP 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET XBP 30 HETNAM XBP XYLULOSE-1,5-BISPHOSPHATE FORMUL XBP C5 H12 O11 P2 RESIDUE XBT 22 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 4 N3 C5 H4 H12 CONECT C5 4 S1 C4 H5 H13 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C4 CONECT H13 1 C5 END HET XBT 22 HETSYN XBT 2-sec-butyl-4,5-dihydrothiazole HETNAM XBT 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole FORMUL XBT C7 H13 N1 S1 RESIDUE XBV 57 CONECT C1 4 C2 C5 C6 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C5 C33 CONECT C5 4 C1 N4 H51C H52C CONECT C6 3 C1 O10 N11 CONECT C7 3 C2 N8 O9 CONECT N8 3 C7 C19 H8 CONECT O9 1 C7 CONECT O10 1 C6 CONECT N11 3 C6 C12 H11 CONECT C12 3 N11 N13 C17 CONECT N13 2 C12 C16 CONECT C14 3 C15 C16 CL1 CONECT C15 3 C14 C17 H15 CONECT C16 3 N13 C14 H16 CONECT C17 3 C12 C15 H17 CONECT CL1 1 C14 CONECT C19 3 N8 C20 C24 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C23 N25 CONECT C22 3 C21 C24 H22 CONECT C23 3 C20 C21 H23 CONECT C24 3 C19 C22 F32 CONECT N25 3 C21 C26 C30 CONECT C26 3 N25 C29 H26 CONECT C27 3 C28 C29 H27 CONECT C28 3 C27 C30 H28 CONECT C29 3 C26 C27 H29 CONECT C30 3 N25 C28 O31 CONECT O31 1 C30 CONECT F32 1 C24 CONECT C33 4 N4 C34 H331 H332 CONECT C34 4 C33 F35 F36 H34 CONECT F35 1 C34 CONECT F36 1 C34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 N11 CONECT H8 1 N8 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 END HET XBV 57 HETNAM XBV (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOX HETNAM 2 XBV YLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUOR HETNAM 3 XBV O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL XBV C24 H21 Cl1 F3 N5 O3 RESIDUE XC2 62 CONECT S6 2 C5 C6 CONECT C5 4 S6 C11 H5C1 H5C2 CONECT C11 4 C5 N10 C23 H11 CONECT N10 3 C11 C6 C10 CONECT C6 3 S6 N10 C7 CONECT C7 3 C6 C8 C22 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 C26 CONECT C10 3 N10 C9 O25 CONECT O25 1 C10 CONECT C26 4 C9 N5 H261 H262 CONECT N5 3 C26 C1 C4 CONECT C1 4 N5 C2 H1C1 H1C2 CONECT C2 4 C1 O3 H2C1 H2C2 CONECT O3 2 C2 C34 CONECT C34 4 O3 C4 H341 H342 CONECT C4 4 N5 C34 H4C1 H4C2 CONECT C24 4 C8 C15 H241 H242 CONECT C15 3 C24 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C21 C16 CONECT C21 3 C17 C27 H21 CONECT C27 3 C21 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C16 H29 CONECT C16 3 C15 C17 C29 CONECT C22 4 C7 C31 C30 H22 CONECT C31 4 C22 C30 H311 H312 CONECT C30 4 C22 C31 H301 H302 CONECT C23 3 C11 O33 O32 CONECT O33 2 C23 H33 CONECT O32 1 C23 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H33 1 O33 END HET XC2 62 HETNAM XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTH HETNAM 2 XC2 YLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRI HETNAM 3 XC2 DINE-3-CARBOXYLIC ACID FORMUL XC2 C27 H28 N2 O4 S1 RESIDUE XCA 72 CONECT O3 1 C27 CONECT C27 3 O3 O2 C25 CONECT O2 2 C27 H1 CONECT C25 4 C27 C26 C24 H2 CONECT C26 4 C25 H3 H4 H5 CONECT C24 4 C25 C23 H6 H7 CONECT C23 4 C24 C22 H8 H9 CONECT C22 4 C23 C20 H10 H11 CONECT C20 4 C22 C21 C17 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C17 4 C20 C16 C13 H16 CONECT C16 4 C17 C15 H17 H18 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C8 C13 H21 CONECT C8 4 C14 C7 C9 H22 CONECT C7 4 C8 C6 H23 H24 CONECT C6 3 C7 C5 H25 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H26 H27 H28 CONECT C12 4 C13 C11 H29 H30 CONECT C11 4 C12 C9 H31 H32 CONECT C9 4 C8 C11 C10 H33 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H34 H35 CONECT C19 4 C10 H36 H37 H38 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H39 CONECT C3 3 C4 O1 C2 CONECT O1 2 C3 H40 CONECT C2 4 C1 C3 H41 H42 CONECT H1 1 O2 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C26 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C14 CONECT H22 1 C8 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C6 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C12 CONECT H30 1 C12 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H33 1 C9 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C4 CONECT H40 1 O1 CONECT H41 1 C2 CONECT H42 1 C2 END HET XCA 72 HETSYN XCA (25S)-cholestenoic acid HETNAM XCA (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic HETNAM 2 XCA acid FORMUL XCA C27 H42 O3 RESIDUE XCC 9 CONECT FE1 3 S2 S4 S3 CONECT FE2 1 S3 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 FE3 FE4 NI CONECT S2 3 FE1 FE3 FE4 CONECT S4 2 FE1 FE3 CONECT S3 3 FE1 FE2 FE4 CONECT NI 1 S1 END HET XCC 9 HETSYN XCC C CLUSTER HETNAM XCC FE(4)-NI(1)-S(4) CLUSTER FORMUL XCC Fe4 Ni1 S4 RESIDUE XCF 48 CONECT N4 3 C3 HN4 HN4A CONECT C3 3 N4 N5 N2 CONECT N5 2 C3 C6 CONECT N2 2 C3 C1 CONECT C1 3 N2 C8 H1 CONECT C8 3 C1 C6 C9 CONECT C6 3 N5 C8 N7 CONECT N7 3 C6 HN7 HN7A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C27 C12 CONECT C27 3 C11 C28 H27 CONECT C28 3 C27 C14 H28 CONECT C14 4 C28 C24 O13 H14 CONECT C24 4 C14 C25 C26 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C24 C25 H26 H26A CONECT O13 2 C14 C12 CONECT C12 3 C11 O13 C15 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C18 3 C15 C21 O19 CONECT C21 3 C10 C18 H21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET XCF 48 HETNAM XCF 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]me HETNAM 2 XCF thyl]pyrimidine-2,4-diamine FORMUL XCF C19 H22 N4 O3 RESIDUE XCG 22 CONECT CAE 3 CAM CAL HAE CONECT CAM 3 CAE CAC CAN CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAB CAN HAD CONECT CAN 3 CAM CAD OAJ CONECT OAJ 2 CAN CAL CONECT CAL 3 CAE OAJ CAK CONECT CAK 3 CAL NAH NAI CONECT NAH 3 CAK CAF HAH CONECT CAF 3 NAH CAG HAF CONECT CAG 3 CAF NAI HAG CONECT NAI 2 CAK CAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAH 1 NAH CONECT HAF 1 CAF CONECT HAG 1 CAG END HET XCG 22 HETNAM XCG 2-(2-BENZOFURANYL)-2-IMIDAZOLINE FORMUL XCG C11 H8 N2 O1 RESIDUE XCL 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N1 H1' CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 xxCONECT HOP3 1 OP3 END HET XCL 37 HETNAM XCL [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-Y HETNAM 2 XCL L]METHYL DIHYDROGEN PHOSPHATE FORMUL XCL C11 H16 N3 O6 P1 RESIDUE XCN 15 CONECT C 3 O CA OXT CONECT N 3 CA HN HNX CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT NC 1 CS CONECT SG 2 CB CS CONECT CS 2 NC SG CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNX 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET XCN 15 HETNAM XCN S-cyano-L-cysteine FORMUL XCN C4 H6 N2 O2 S1 RESIDUE XCP 20 CONECT N 3 CB HN HNA CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD CA HE HEA CONECT CA 4 CB CE C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HA 1 CA CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET XCP 20 HETNAM XCP (1S,2S)-2-aminocyclopentanecarboxylic acid FORMUL XCP C6 H11 N1 O2 RESIDUE XCR 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C7' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C1' C6' H7' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET XCR 37 HETNAM XCR [(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydro HETNAM 2 XCR xycyclohex-2-en-1-yl]methyl dihydrogen phosphate FORMUL XCR C11 H16 N3 O6 P1 RESIDUE XCS 43 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 1 P CONECT C6 3 C5 ND C8 CONECT C2 3 O2 N3 ND CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 CP CONECT OP1 2 P HO1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C8 C2' H1' CONECT ND 3 C6 C2 HND CONECT CP 3 C5 C7 HP CONECT CD 3 C8 C7 HD CONECT C8 3 C6 C1' CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P xxCONECT HO3P 1 OP3 CONECT HN41 1 N4 CONECT HN42 1 N4 xxCONECT HO1P 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HND 1 ND CONECT HP 1 CP CONECT HD 1 CD CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET XCS 43 HETNAM XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8- HETNAM 2 XCS YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITO HETNAM 3 XCS L FORMUL XCS C14 H18 N3 O7 P1 RESIDUE XCT 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O5' C4' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C2 C4 CONECT N4 3 C4 HN41 HN42 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET XCT 37 HETSYN XCT 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE HETNAM XCT 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX HETNAM 2 XCT OPYRANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL XCT C10 H16 N3 O7 P1 RESIDUE XCX 66 CONECT N1V 2 CBB CBC CONECT N2E 3 CAT CAU CBB CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBF HAC HACA HACB CONECT OAD 1 CAY CONECT OAE 2 CAY HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAJ CAZ HAH CONECT CAI 3 CAK CAZ HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAF CBC HAL CONECT CAM 3 CAG CBD HAM CONECT CAN 4 CAA CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAT HAR HARA CONECT CAS 4 CAU CAZ HAS HASA CONECT CAT 4 N2E CAR HAT HATA CONECT CAU 4 N2E CAS HAU HAUA CONECT OAW 2 CBA CBF CONECT OAX 2 CBB CBD CONECT CAY 3 OAD OAE CBF CONECT CAZ 3 CAH CAI CAS CONECT CBA 3 CAJ CAK OAW CONECT CBB 3 N1V N2E OAX CONECT CBC 3 N1V CAL CBD CONECT CBD 3 CAM OAX CBC CONECT CBF 4 CAB CAC OAW CAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU END HET XCX 66 HETNAM XCX 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy HETNAM 2 XCX )-2-methylpropanoic acid FORMUL XCX C26 H34 N2 O4 RESIDUE XCY 52 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CH HN4 CONECT C5 3 C6 C4 H5 CONECT NZ 3 CB HNZ1 HNZ2 CONECT CB 4 NZ CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 N4 CZ HH1 HH2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET XCY 52 HETNAM XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2 HETNAM 2 XCY H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN HETNAM 3 XCY PHOSPHATE FORMUL XCY C17 H23 N4 O7 P1 RESIDUE XD1 28 CONECT C 3 O CA HA CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HAA CONECT CB 4 CA NAH SAI HB CONECT CAA 4 CAN HAAA HAAB HAAC CONECT CAB 4 CAN HAB HABA HABB CONECT OAE 2 CAJ HOAE CONECT OAF 1 CAJ CONECT NAH 3 CB CAM HNAH CONECT SAI 2 CB CAN CONECT CAJ 3 OAE OAF CAM CONECT CAM 4 NAH CAJ CAN HAM CONECT CAN 4 CAA CAB SAI CAM CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HNAH 1 NAH CONECT HAM 1 CAM END HET XD1 28 HETSYN XD1 6-aminopenicillian, bound form HETNAM XD1 (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-th HETNAM 2 XD1 iazolidine-4-carboxylic acid FORMUL XD1 C8 H14 N2 O3 S1 RESIDUE XD2 51 CONECT CAA 4 NBE H1 H2 H3 CONECT OAB 2 CAV H4 CONECT OAC 1 CAW CONECT OAD 1 CAL CONECT OAE 1 CAV CONECT OAF 2 CBB H6 CONECT CAG 3 CAH CAI H7 CONECT CAH 3 CAG CAJ H8 CONECT CAI 3 CAG CAK H9 CONECT CAJ 3 CAH CAZ H10 CONECT CAK 3 CAI CAZ H11 CONECT CAL 3 OAD CBC H12 CONECT CAM 4 SAT CAX H14 H15 CONECT CAN 4 SAU CAX H16 H17 CONECT NAO 2 NAP NAQ CONECT NAP 2 NAO CBA CONECT NAQ 2 NAO NBE CONECT NAR 3 CAW CBC H18 CONECT NAS 3 CAY CBD H5 CONECT SAT 2 CAM CBA CONECT SAU 2 CAN CBD CONECT CAV 3 OAB OAE CAY CONECT CAW 3 OAC NAR CBB CONECT CAX 3 CAM CAN CAY CONECT CAY 3 NAS CAV CAX CONECT CAZ 3 CAJ CAK CBB CONECT CBA 3 NAP SAT NBE CONECT CBB 4 OAF CAW CAZ H20 CONECT CBC 4 CAL NAR CBD H21 CONECT CBD 4 NAS SAU CBC H22 CONECT NBE 3 CAA NAQ CBA CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 OAB CONECT H6 1 OAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 NAR CONECT H20 1 CBB CONECT H21 1 CBC CONECT H22 1 CBD CONECT H5 1 NAS END HET XD2 51 HETSYN XD2 Cefamandole, bound form HETNAM XD2 (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2 HETNAM 2 XD2 -oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]meth HETNAM 3 XD2 yl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL XD2 C18 H20 N6 O5 S2 RESIDUE XD6 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT C21 3 C14 O22 H21 CONECT O22 1 C21 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 END HET XD6 44 HETSYN XD6 RESORCYCLIC ACID MACROLACTONE HETNAM XD6 (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10, HETNAM 2 XD6 11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDE HETNAM 3 XD6 HYDE FORMUL XD6 C18 H19 Cl1 O6 RESIDUE XD9 32 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 3 CAA CAH HAG CONECT CAH 3 CAG CAM HAH CONECT CAM 3 CAH CAI SAK CONECT CAI 3 CAM CAN HAI CONECT SAK 2 CAM CAO CONECT CAO 3 SAK CAN CAQ CONECT CAN 3 CAI CAO CAR CONECT CAR 4 CAN CAL OAF CAJ CONECT CAL 3 CAR OAC OAB CONECT OAC 2 CAL HAC CONECT OAB 1 CAL CONECT OAF 2 CAR HAF CONECT CAJ 4 CAR CAP HAJ1 HAJ2 CONECT CAP 4 CAJ OAD CAQ HAP CONECT OAD 2 CAP HAD CONECT CAQ 4 CAO CAP OAE HAQ CONECT OAE 2 CAQ HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAF 1 OAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC CONECT HAP 1 CAP CONECT HAD 1 OAD CONECT HAE 1 OAE END HET XD9 32 HETNAM XD9 (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5 HETNAM 2 XD9 ,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID FORMUL XD9 C12 H14 O5 S1 RESIDUE XDE 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O1 2 C3 H4 CONECT O2 2 C4 H5 CONECT O3 2 C7 H6 CONECT C9 4 N1 H7 H8 H9 CONECT N1 3 C9 C8 H10 CONECT C8 4 N1 C7 H12 H13 CONECT C7 4 C1 O3 C8 H14 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 O1 CONECT H5 1 O2 CONECT H6 1 O3 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N1 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C7 END HET XDE 26 HETNAM XDE 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol FORMUL XDE C9 H13 N1 O3 RESIDUE XDH 33 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 2 CAM HOAC CONECT OAD 2 CAN HOAD CONECT CLAE 1 CAO CONECT CLAF 1 CAP CONECT CLAG 1 CAQ CONECT CLAH 1 CAR CONECT CAI 3 CAO CAS HAI CONECT CAJ 3 CAP CAS HAJ CONECT CAK 3 CAQ CAT HAK CONECT CAL 3 CAR CAT HAL CONECT CAM 3 OAC CAO CAP CONECT CAN 3 OAD CAQ CAR CONECT CAO 3CLAE CAI CAM CONECT CAP 3CLAF CAJ CAM CONECT CAQ 3CLAG CAK CAN CONECT CAR 3CLAH CAL CAN CONECT CAS 3 CAI CAJ CAU CONECT CAT 3 CAK CAL CAU CONECT CAU 4 CAA CAB CAS CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET XDH 33 HETNAM XDH 4,4'-propane-2,2-diylbis(2,6-dichlorophenol) FORMUL XDH C15 H12 Cl4 O2 RESIDUE XDI 33 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 2 CAM HOAC CONECT OAD 2 CAN HOAD CONECT BRAE 1 CAO CONECT BRAF 1 CAP CONECT BRAG 1 CAQ CONECT BRAH 1 CAR CONECT CAI 3 CAO CAS HAI CONECT CAJ 3 CAP CAS HAJ CONECT CAK 3 CAQ CAT HAK CONECT CAL 3 CAR CAT HAL CONECT CAM 3 OAC CAO CAP CONECT CAN 3 OAD CAQ CAR CONECT CAO 3BRAE CAI CAM CONECT CAP 3BRAF CAJ CAM CONECT CAQ 3BRAG CAK CAN CONECT CAR 3BRAH CAL CAN CONECT CAS 3 CAI CAJ CAU CONECT CAT 3 CAK CAL CAU CONECT CAU 4 CAA CAB CAS CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET XDI 33 HETNAM XDI 4,4'-propane-2,2-diylbis(2,6-dibromophenol) FORMUL XDI C15 H12 Br4 O2 RESIDUE XDK 21 CONECT C7A 3 C3A C9 H7A CONECT C3A 3 C7A N2A H3A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C5A H1A CONECT C5A 3 C1A C4 C9 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 H71N H72N CONECT C9 3 C7A C5A H9 CONECT H7A 1 C7A CONECT H3A 1 C3A CONECT H9 1 C9 CONECT H1A 1 C1A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71N 1 N7 CONECT H72N 1 N7 END HET XDK 21 HETNAM XDK 2-AMINO-4-PYRIDYL-PYRIMIDINE FORMUL XDK C9 H8 N4 RESIDUE XDL 17 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 O2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT O2 1 C2 CONECT H1 1 N1 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET XDL 17 HETSYN XDL (3S)-3-HYDROXYPIPERIDIN-2-ONE HETNAM XDL XYLOSE-DERIVED ISOFAGOMINE LACTAM FORMUL XDL C5 H9 N1 O2 RESIDUE XDN 20 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 H51 H52 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN5 1 N5 END HET XDN 20 HETSYN XDN XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN HETNAM XDN PIPERIDINE-3,4,5-TRIOL FORMUL XDN C5 H11 N1 O3 RESIDUE XDP 33 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O21 O22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O21 2 C2 HO21 CONECT O22 2 C2 HO22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO3 1 O3 CONECT HO4 1 O4 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P xxCONECT HOP5 1 O5P xxCONECT HOP6 1 O6P END HET XDP 33 HETNAM XDP D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE FORMUL XDP C5 H14 O12 P2 RESIDUE XDR 69 CONECT CAR 4 OAV HAR HARA C28 CONECT OAV 2 CAR CAY CONECT CAY 3 OAV OAD CBM CONECT OAD 1 CAY CONECT CBM 4 CAY OAE CAT CBN CONECT OAE 2 CBM HOAE CONECT CAT 4 CBM CBL HAT HATA CONECT CBL 4 CAT OAW NBJ HBL CONECT OAW 2 CBL CBN CONECT CBN 4 CBM OAW CAB NBK CONECT CAB 4 CBN HAB HABA HABB CONECT NBK 3 CBN CBE CBI CONECT CBE 3 NBK CAM CBB CONECT CAM 3 CBE CAI HAM CONECT CAI 3 CAM CAF HAI CONECT CAF 3 CAI CAJ HAF CONECT CAJ 3 CAF CBB HAJ CONECT CBB 3 CBE CAJ CBF CONECT CBF 3 CBB CBI CAZ CONECT CBI 3 NBK CBF CBH CONECT CBH 3 CBI NBJ CBG CONECT NBJ 3 CBL CBH CBD CONECT CBD 3 NBJ CAL CBC CONECT CAL 3 CBD CAH HAL CONECT CAH 3 CAL CAG HAH CONECT CAG 3 CAH CAK HAG CONECT CAK 3 CAG CBC HAK CONECT CBC 3 CBD CAK CBG CONECT CBG 3 CBH CBC CBA CONECT CBA 3 CBG CAZ CAX CONECT CAZ 3 CBF CBA CAS CONECT CAS 3 CAZ NAU HAS CONECT NAU 2 CAS CAX CONECT CAX 3 CBA NAU OAC CONECT OAC 1 CAX CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT C28 4 CAR H19 C29 H20 CONECT HOAE 1 OAE CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBL 1 CBL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAS 1 CAS CONECT H19 1 C28 CONECT C29 4 C28 H21 C30 H22 CONECT H20 1 C28 CONECT H21 1 C29 CONECT C30 4 C29 C31 H23 H24 CONECT H22 1 C29 CONECT C31 4 C30 H25 C32 H26 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C31 CONECT C32 4 C31 H27 H28 H29 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 END HET XDR 69 HETSYN XDR KT5720 HETNAM XDR hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetr HETNAM 2 XDR ahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cyclooc HETNAM 3 XDR ta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate FORMUL XDR C32 H29 N3 O5 RESIDUE XDT 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB CD1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 OG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET XDT 20 HETNAM XDT O-METHYL-D-THREONINE FORMUL XDT C5 H11 N1 O3 RESIDUE XE 1 END HET XE 1 HETNAM XE XENON FORMUL XE Xe1 RESIDUE XE4 63 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O2 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 C15 CONECT C10 3 C5 H101 H102 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 C18 C26 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT C16 4 C11 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C19 H18 CONECT C19 2 C18 C20 CONECT C20 2 C19 C21 CONECT C21 2 C20 C22 CONECT C22 2 C21 C23 CONECT C23 4 C22 C24 O3 C25 CONECT C24 4 C23 H241 H242 H243 CONECT O3 2 C23 HO3 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C12 H261 H262 H263 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO3 1 O3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET XE4 63 HETSYN XE4 21-NOR-CALCITRIOL-20(22),23-DIYNE HETNAM XE4 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)- HETNAM 2 XE4 OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METH HETNAM 3 XE4 YL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) FORMUL XE4 C26 H34 O3 RESIDUE XED 46 CONECT C1 4 C2 N3 H1C1 H1C2 CONECT C2 4 C1 N4 H2C1 H2C2 CONECT N3 3 C1 C5 C8 CONECT N4 3 C2 C6 C7 CONECT C5 4 N3 C6 H5C1 H5C2 CONECT C6 4 N4 C5 H6C1 H6C2 CONECT C7 4 N4 H7C1 H7C2 H7C3 CONECT C8 3 N3 C9 C10 CONECT C9 3 C8 C12 O15 CONECT C10 3 C8 F11 C13 CONECT F11 1 C10 CONECT C12 3 C9 C14 N16 CONECT C13 3 C10 C14 H13 CONECT C14 3 C12 C13 C22 CONECT O15 2 C9 C19 CONECT N16 3 C12 C17 C18 CONECT C17 3 N16 C21 H17 CONECT C18 4 N16 C19 C20 H18 CONECT C19 4 O15 C18 H191 H192 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C17 C22 C24 CONECT C22 3 C14 C21 O26 CONECT O23 1 C24 CONECT C24 3 C21 O23 O25 CONECT O25 2 C24 H25 CONECT O26 1 C22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H25 1 O25 END HET XED 46 HETNAM XED DEXTROFLOXACINE FORMUL XED C18 H20 F1 N3 O4 RESIDUE XEG 50 CONECT OAA 1 CAS CONECT OAB 2 CAT HOAB CONECT OAC 2 CAU HOAC CONECT OAD 2 CAV HOAD CONECT OAE 2 CAW HOAE CONECT OAF 2 CAX HOAF CONECT OAG 2 CAY HOAG CONECT OAH 2 CBB HOAH CONECT CAI 3 CAJ CAU HAI CONECT CAJ 3 CAI CBA HAJ CONECT CAK 3 CAT CAY HAK CONECT CAL 3 CAW CAZ HAL CONECT CAM 3 CAX CAZ HAM CONECT CAN 3 CAT CBC HAN CONECT CAO 3 CAV CBA HAO CONECT CAP 4 CBD CBE HAP HAPA CONECT OAQ 2 CAS CBE CONECT OAR 2 CBC CBF CONECT CAS 3 OAA OAQ CAZ CONECT CAT 3 OAB CAK CAN CONECT CAU 3 OAC CAI CAV CONECT CAV 3 OAD CAO CAU CONECT CAW 3 OAE CAL CBB CONECT CAX 3 OAF CAM CBB CONECT CAY 3 OAG CAK CBD CONECT CAZ 3 CAL CAM CAS CONECT CBA 3 CAJ CAO CBF CONECT CBB 3 OAH CAW CAX CONECT CBC 3 CAN OAR CBD CONECT CBD 3 CAP CAY CBC CONECT CBE 4 CAP OAQ CBF HBE CONECT CBF 4 OAR CBA CBE HBF CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBE 1 CBE CONECT HBF 1 CBF END HET XEG 50 HETNAM XEG (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihyd HETNAM 2 XEG ro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate FORMUL XEG C22 H18 O10 RESIDUE XEZ 28 CONECT CAC 3 NAH CAN HAC CONECT NAH 2 CAC NAM CONECT NAM 3 NAH CAF HAM CONECT CAF 3 NAM CAN HAF CONECT CAN 3 CAC CAF CAP CONECT CAP 3 CAN CAG NAI CONECT CAG 3 CAP NAS HAG CONECT NAS 3 CAG CAR CAQ CONECT NAI 2 CAP CAE CONECT CAE 3 NAI CAR HAE CONECT CAR 3 NAS CAE NAJ CONECT NAJ 2 CAR CAD CONECT CAD 3 NAJ CAQ HAD CONECT CAQ 3 NAS CAD CAO CONECT CAO 3 CAQ CAB NAK CONECT CAB 3 CAO CAA HAB CONECT CAA 3 CAB NAL HAA CONECT NAL 3 CAA NAK HAK CONECT NAK 2 CAO NAL CONECT HAC 1 CAC CONECT HAM 1 NAM CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAK 1 NAL CONECT HAA 1 CAA END HET XEZ 28 HETNAM XEZ 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PY HETNAM 2 XEZ RAZINE FORMUL XEZ C12 H9 N7 RESIDUE XF5 30 CONECT C11 4 C12 N10 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 N10 H151 H152 CONECT N10 3 C11 C15 C3 CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 3 C6 C8 H7 CONECT C8 3 C4 N7 C9 CONECT C9 3 C8 C1 H9 CONECT C1 3 C9 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H1 1 C1 END HET XF5 30 HETNAM XF5 4-(PIPERAZIN-1-YL)-1H-INDOLE FORMUL XF5 C12 H15 N3 RESIDUE XFE 31 CONECT C1 4 C2 C5 N16 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C6 CONECT C5 4 C1 N4 H5 H5A CONECT C6 3 N4 N7 C10 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C11 CONECT C10 3 C6 C11 C14 CONECT C11 3 N9 C10 N12 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT N16 3 C1 HN16 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN12 1 N12 END HET XFE 31 HETNAM XFE (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol HETNAM 2 XFE idin-3-amine FORMUL XFE C11 H15 N5 RESIDUE XFH 52 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C09 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C26 H18 H18A CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 N22 N23 CONECT N22 3 C22 HN22 HN2A CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C21 C25 CONECT C27 4 C24 H27 H27A H27B CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET XFH 52 HETNAM XFH 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}e HETNAM 2 XFH thyl)-4-methylpyridin-2-amine FORMUL XFH C22 H26 N4 RESIDUE XFI 85 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 C35 H2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 O6 C7 H5 CONECT O6 2 C5 H6 CONECT C7 4 C5 C8 N15 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N15 3 C7 C16 H15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H23 CONECT N24 3 C22 C25 S31 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT S31 4 N24 C32 O33 O34 CONECT C32 4 S31 H321 H322 H323 CONECT O33 1 S31 CONECT O34 1 S31 CONECT C35 3 C2 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H37 CONECT C38 4 N37 C39 C43 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C38 C42 H431 H432 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H15 1 N15 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H37 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET XFI 85 HETNAM XFI N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOE HETNAM 2 XFI THYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METH HETNAM 3 XFI YLSULFONYL)(PHENYL)AMINO) BENZAMIDE FORMUL XFI C33 H42 N4 O5 S1 RESIDUE XFJ 51 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT N11 2 C12 C16 CONECT C12 3 N11 C13 H12 CONECT C13 3 C09 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 N11 C15 H16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C26 H18 H18A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 N21 C25 CONECT C27 4 C24 H27 H27A H27B CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET XFJ 51 HETNAM XFJ 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpy HETNAM 2 XFJ ridin-2-amine) FORMUL XFJ C21 H25 N5 RESIDUE XFK 51 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT N11 2 C12 C16 CONECT C12 3 N11 C13 H12 CONECT C13 3 C09 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 N11 C15 H16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C26 H18 H18A CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 N22 N23 CONECT N22 3 C22 HN22 HN2A CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C21 C25 CONECT C27 4 C24 H27 H27A H27B CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET XFK 51 HETNAM XFK 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin- HETNAM 2 XFK 3-yl}ethyl)-4-methylpyridin-2-amine FORMUL XFK C21 H25 N5 RESIDUE XFL 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 N12 C13 CONECT N12 3 C12 HN12 HN1A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C2 C18 H19 H19A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C6 C28 H29 H29A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET XFL 51 HETNAM XFL 6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpy HETNAM 2 XFL ridin-2-amine) FORMUL XFL C21 H25 N5 RESIDUE XFM 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N26 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 N10 C14 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C11 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 C24 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 HN23 HN2A CONECT C24 4 C19 H24 H24A H24B CONECT C25 4 C4 H25 H25A H25B CONECT N26 3 C6 HN26 HN2B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN26 1 N26 CONECT HN2B 1 N26 END HET XFM 51 HETNAM XFM 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin- HETNAM 2 XFM 2-yl}ethyl)-4-methylpyridin-2-amine FORMUL XFM C21 H25 N5 RESIDUE XFN 54 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C08 CONECT C07 4 C04 C34 H07 H07A CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT C11 3 N12 C16 N17 CONECT N12 2 C11 C13 CONECT C13 3 C09 N12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C11 C15 H16 CONECT N17 3 C11 HN17 HN1A CONECT C18 4 C15 H18 H18A H18B CONECT C34 4 C07 C35 H34 H34A CONECT C35 3 C34 C36 N40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 N40 N41 CONECT N40 2 C35 C39 CONECT N41 3 C39 HN41 HN4A CONECT C42 4 C37 H42 H42A H42B CONECT H01 1 C01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN41 1 N41 CONECT HN4A 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET XFN 54 HETNAM XFN 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4- HETNAM 2 XFN methylpyridin-2-amine) FORMUL XFN C22 H27 N5 RESIDUE XG4 48 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A N3A O5' CONECT PB 4 O1B O2B N3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 1 PG CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 3 PA PB HN3A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' xxCONECT HO2A 1 O2A xxCONECT HO2B 1 O2B xxCONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3A 1 N3A xxCONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET XG4 48 HETNAM XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 XG4 osphoryl]amino}phosphoryl]guanosine FORMUL XG4 C10 H17 N6 O12 P3 RESIDUE XGA 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C4 3 C5 N3 CD CONECT C5 3 C4 C6 CP CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C10 3 N9 C11 CD CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P xxCONECT HO1P 1 OP1 xxCONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HP 1 CP CONECT HD 1 CD CONECT HO3' 1 O3' END HET XGA 43 HETNAM XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU HETNAM 2 XGA RANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL XGA C14 H16 N5 O7 P1 RESIDUE XGL 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C6 C2 HN1 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 xxCONECT HOP3 1 OP3 END HET XGL 40 HETNAM XGL [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XGL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XGL C12 H16 N5 O6 P1 RESIDUE XGP 29 CONECT P 4 OP1 OP2 OP3 OP4 CONECT C1 4 C2 O5 OP1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OP1 2 P C1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P HOP4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 xxCONECT HOP3 1 OP3 xxCONECT HOP4 1 OP4 END HET XGP 29 HETNAM XGP 1-O-phosphono-beta-D-glucopyranose FORMUL XGP C6 H13 O9 P1 RESIDUE XGR 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C7' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C1' C6' H7' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET XGR 40 HETNAM XGR [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl) HETNAM 2 XGR -6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphat HETNAM 3 XGR e FORMUL XGR C12 H16 N5 O6 P1 RESIDUE XGU 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O5' C4' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET XGU 40 HETSYN XGU 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE HETNAM XGU 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX HETNAM 2 XGU OPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE FORMUL XGU C11 H16 N5 O7 P1 RESIDUE XHP 20 CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6 C10 CONECT C6 3 N5 C7 C6A CONECT C7 4 C6 N8 H7 H5 CONECT N8 2 C7 C9 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT C6A 3 C6 H6A H6AA CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H5 1 C7 CONECT H6A 1 C6A CONECT H6AA 1 C6A END HET XHP 20 HETNAM XHP 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one FORMUL XHP C7 H7 N5 O1 RESIDUE XI2 41 CONECT F26 1 C22 CONECT C22 3 F26 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 F25 C19 CONECT F25 1 C24 CONECT C19 3 C20 C24 O18 CONECT O18 2 C19 C3 CONECT C3 3 O18 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C6 CONECT C6 3 N4 N7 C5 CONECT N7 3 C6 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 N8 C5 N10 CONECT C5 3 C6 C9 C1 CONECT C1 3 N2 C5 H1 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C13 C12 H11 CONECT C13 4 C11 H13 H13A H13B CONECT C12 4 C11 S14 H12 H12A CONECT S14 4 C12 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 4 S14 H17 H17A H17B CONECT H21 1 C21 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET XI2 41 HETNAM XI2 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfo HETNAM 2 XI2 nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine FORMUL XI2 C15 H15 F2 N5 O3 S1 RESIDUE XI7 22 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 H11 CONECT O10 1 C10 CONECT C8 4 C9 C7 H81C H82C CONECT C7 3 C8 C1 O14 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT O14 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11 1 O11 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET XI7 22 HETNAM XI7 2-4-DIOXO-4-PHENYLBUTANOIC ACID FORMUL XI7 C10 H8 O4 RESIDUE XIF 19 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET XIF 19 HETSYN XIF XYLOSE-DERIVED ISOFAGOMINE HETNAM XIF PIPERIDINE-3,4-DIOL FORMUL XIF C5 H11 N1 O2 RESIDUE XIG 72 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C6 C10 C43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C42 CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C25 CONECT C15 4 N14 C16 C24 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C15 C19 C23 CONECT C25 3 N14 O26 C27 CONECT O26 1 C25 CONECT C27 3 C25 C28 C35 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 HO31 CONECT O32 1 C30 CONECT C33 3 C29 C34 C39 CONECT C34 3 C33 C35 H34 CONECT C35 3 C27 C34 C36 CONECT C36 3 C35 O37 O38 CONECT O37 2 C36 HO37 CONECT O38 1 C36 CONECT C39 3 C33 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO41 CONECT C42 3 C12 C43 H42 CONECT C43 3 C9 C42 H43 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H34 1 C34 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO31 1 O31 CONECT HO37 1 O37 CONECT HO41 1 O41 END HET XIG 72 HETNAM XIG 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetra HETNAM 2 XIG hydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxy HETNAM 3 XIG lic acid FORMUL XIG C34 H29 N1 O8 RESIDUE XIH 52 CONECT C5 3 C6 C3 N16 CONECT C6 3 C5 N7 N26 CONECT C8 3 N7 N9 N16 CONECT C10 4 N9 C11 H101 H102 CONECT C13 4 C15 C12 N14 H13 CONECT C15 4 C13 N9 H151 H152 CONECT C17 4 N16 C18 H171 H172 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 2 C23 N25 CONECT C28 3 N N26 O29 CONECT C 4 N H1 H2 H3 CONECT N 3 C28 C C3 CONECT C3 3 C5 N O CONECT O 1 C3 CONECT N7 2 C6 C8 CONECT N9 3 C8 C10 C15 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 H141 H142 CONECT N16 3 C5 C8 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C24 C18 CONECT N25 1 C24 CONECT N26 3 C6 C28 C27 CONECT C27 4 N26 H271 H272 H273 CONECT O29 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET XIH 52 HETNAM XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIO HETNAM 2 XIH XO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE FORMUL XIH C20 H23 N7 O2 RESIDUE XIL 35 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT N1' 3 C2' C6' HN' CONECT C2' 3 N1' C3' O2' CONECT C3' 4 C2' O3' C4' H3' CONECT O2' 1 C2' CONECT O3' 2 C3' HO' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1 C4' CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 N1' C5' H6'1 H6'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN' 1 N1' CONECT H3' 1 C3' CONECT HO' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET XIL 35 HETNAM XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY) HETNAM 2 XIL -PIPERIDIN-2-ONE FORMUL XIL C10 H17 N1 O7 RESIDUE XIM 22 CONECT C1 3 C2 N1 N21 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C1 C5 C17 CONECT C17 3 N1 C18 H17 CONECT C18 3 C17 N21 H18 CONECT N21 2 C1 C18 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET XIM 22 HETSYN XIM XYLOSE-DERIVED IMIDAZOLE HETNAM XIM 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL XIM C7 H10 N2 O3 RESIDUE XIN 73 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 N8 CONECT C4 3 C1 N9 O10 CONECT C5 3 C2 C11 N9 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C14 C13 CONECT C11 3 C5 C16 H11 CONECT C12 3 C6 C16 H12 CONECT C15 3 C19 C20 N8 CONECT C16 3 C11 C12 C21 CONECT C17 3 C22 C13 H17 CONECT C18 3 C14 C22 H18 CONECT C19 3 C15 C23 H19 CONECT C21 3 C16 O25 O26 CONECT C23 3 C19 C27 H23 CONECT C24 3 C27 C20 H24 CONECT O25 2 C21 C28 CONECT O26 1 C21 CONECT C27 3 C23 C24 N29 CONECT C30 3 C32 O33 N29 CONECT C31 4 N29 H31 H31A H31B CONECT C32 4 C30 N34 H32 H32A CONECT C35 4 C37 N34 H35 H35A CONECT C36 4 C38 N34 H36 H36A CONECT C37 4 C35 N39 H37 H37A CONECT C38 4 C36 N39 H38 H38A CONECT C40 4 N39 H40 H40A H40B CONECT O33 1 C30 CONECT N34 3 C32 C35 C36 CONECT N39 3 C37 C38 C40 CONECT N29 3 C27 C30 C31 CONECT C20 3 C15 C24 H20 CONECT N8 3 C3 C15 HN8 CONECT C14 3 C7 C18 H14 CONECT C22 3 C17 C18 H22 CONECT C13 3 C7 C17 H13 CONECT C28 4 O25 H28 H28A H28B CONECT N9 3 C4 C5 HN9 CONECT O10 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H20 1 C20 CONECT HN8 1 N8 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN9 1 N9 END HET XIN 73 HETNAM XIN methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acet HETNAM 2 XIN yl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-di HETNAM 3 XIN hydro-1H-indole-6-carboxylate FORMUL XIN C31 H33 N5 O4 RESIDUE XIX 12 CONECT N1 2 N2 C6 CONECT N2 3 N1 C2 H2 CONECT N4 3 C2 H41N H42N CONECT C6 3 N1 N7 N8 CONECT N7 2 C6 C2 CONECT N8 3 C6 H81N H82N CONECT C2 3 N2 N4 N7 CONECT H2 1 N2 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H81N 1 N8 CONECT H82N 1 N8 END HET XIX 12 HETNAM XIX 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE FORMUL XIX C2 H5 N5 RESIDUE XIY 19 CONECT NG 2 CD1 CD2 CONECT CD1 3 NG NE1 C CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 NG CE2 CE3 CONECT C 4 CD1 O HC1 HC2 CONECT O 2 C H CONECT HE1 1 NE1 CONECT HC1 1 C CONECT HC2 1 C CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT H 1 O END HET XIY 19 HETSYN XIY 1H-BENZIMIDAZOL-2-YLMETHANOL HETNAM XIY 2-HYDROXYMETHYL-BENZOIMIDAZOLE FORMUL XIY C8 H8 N2 O1 RESIDUE XIZ 18 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C1' H3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N4 H3' CONECT C5' 3 C6' N4 H5' CONECT C6' 3 C1' C5' H6' CONECT N4 2 C3' C5' CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' END HET XIZ 18 HETSYN XIZ (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID HETNAM XIZ (E)-PYRIDIN-4-YL-ACRYLIC ACID FORMUL XIZ C8 H7 N1 O2 RESIDUE XJ0 19 CONECT OB 1 C CONECT C 3 OB OA CA CONECT OA 2 C HA CONECT CA 3 C CB HB CONECT CB 3 CA CG HC CONECT CG 3 CB CD C10 CONECT CD 3 CG NE HD CONECT NE 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ C10 CONECT C10 3 CG NH1 H10 CONECT HA 1 OA CONECT HB 1 CA CONECT HC 1 CB CONECT HD 1 CD CONECT H10 1 C10 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET XJ0 19 HETSYN XJ0 (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID HETNAM XJ0 (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID FORMUL XJ0 C7 H7 N3 O2 RESIDUE XJ1 47 CONECT C3 4 C4 C2 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 N8 C6 H5 CONECT N8 3 C5 H81N H82N CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C2 H71C H72C CONECT C2 4 C3 C7 N1 H2 CONECT N1 3 C2 C9 H1 CONECT C9 3 N1 N10 C14 CONECT N10 2 C9 C11 CONECT C14 3 C9 N13 H14 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 N10 C12 C15 CONECT C15 3 C11 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 H24 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 O24 END HET XJ1 47 HETNAM XJ1 (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2- HETNAM 2 XJ1 YL}PHENYL)PROP-2-ENOIC ACID FORMUL XJ1 C19 H22 N4 O2 RESIDUE XJG 44 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 H171 H172 CONECT C18 3 C6 O19 C20 CONECT O19 2 C18 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C4 C20 O22 CONECT O22 2 C21 C19 CONECT C19 4 O22 H191 H192 H193 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET XJG 44 HETNAM XJG 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN- HETNAM 2 XJG 2-YL-PHENYL)METHANONE FORMUL XJG C19 H21 N1 O3 RESIDUE XJH 50 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C07 CONECT C07 4 C06 C3' H07 H07A CONECT N1' 3 C2' C5' HN1' CONECT O10 2 C11 C4' CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT O20 2 C15 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C07 C2' C4' H3' CONECT C4' 4 O10 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET XJH 50 HETNAM XJH 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl} HETNAM 2 XJH pyridin-2-amine FORMUL XJH C22 H23 N3 O2 RESIDUE XJS 132 CONECT C1 2 C3 C5 CONECT N1 3 C2 C6 C1' CONECT O1 2 P1 P2 CONECT P1 4 O1 O10 O11 O5' CONECT C2 3 N1 O2 N3 CONECT N2 3 C7 C8 HN2 CONECT O2 1 C2 CONECT P2 4 O1 O3 O8 O9 CONECT C3 2 C1 C7 CONECT N3 3 C2 C4 HN3 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT C4 3 N3 O4 C5 CONECT N4 3 C11 C12 C13 CONECT O4 1 C4 CONECT C5 3 C1 C4 C6 CONECT N5 3 C15 C18 HN5 CONECT O5 1 P3 CONECT C6 3 N1 C5 H6 CONECT N6 3 C17 C19 HN6 CONECT O6 2 P3 HO6 CONECT C7 4 N2 C3 H7 H7A CONECT N7 3 C25 C30 C31 CONECT O7 2 P3 HO7 CONECT C8 3 N2 C9 O13 CONECT N8 3 C24 C26 C28 CONECT O8 2 P2 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT O9 1 P2 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT O10 2 P1 HO10 CONECT C11 3 N4 C10 O14 CONECT O11 1 P1 CONECT C12 4 N4 C14 H12 H54 CONECT O12 2 C3' HO12 CONECT C13 4 N4 C16 H13 H13A CONECT O13 1 C8 CONECT C14 4 C12 C15 H14 H55 CONECT O14 1 C11 CONECT C15 4 N5 C14 H15 H15A CONECT O15 1 C18 CONECT C16 4 C13 C17 H16 H16A CONECT O16 1 C19 CONECT C17 4 N6 C16 H17 H17A CONECT O17 1 C24 CONECT C18 3 N5 O15 C20 CONECT O18 1 C25 CONECT C19 3 N6 O16 C21 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C18 C22 H20 H20A CONECT C21 4 C19 C23 H21 H21A CONECT C22 4 C20 C25 H22 H22A CONECT C23 4 C21 C24 H23 H23A CONECT C24 3 N8 O17 C23 CONECT C25 3 N7 O18 C22 CONECT C26 4 N8 C27 H26 H56 CONECT C27 4 C26 H27 H27A H57 CONECT C28 4 N8 C29 H28 H58 CONECT C29 4 C28 H29 H29A H59 CONECT C3' 4 O12 C2' C4' H3' CONECT C30 4 N7 C32 H30 H60 CONECT C31 4 N7 C33 H31 H61 CONECT C32 4 C30 H32 H32A H62 CONECT C33 4 C31 H33 H33A H63 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN6 1 N6 xxCONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 xxCONECT HO7 1 O7 xxCONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 xxCONECT HO10 1 O10 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H3' 1 C3' CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H54 1 C12 CONECT H55 1 C14 CONECT H56 1 C26 CONECT H57 1 C27 CONECT H58 1 C28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C33 END HET XJS 132 HETNAM XJS 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino HETNAM 2 XJS }propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraaza HETNAM 3 XJS icos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate) FORMUL XJS C38 H63 N8 O20 P3 RESIDUE XJX 59 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C31 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C28 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C27 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C26 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C25 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C18 C24 CONECT C18 4 N16 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C22 C23 CONECT C22 4 N20 H221 H222 H223 CONECT C23 4 N20 C24 H231 H232 CONECT C24 4 N16 C23 H241 H242 CONECT C25 3 C14 C26 H25 CONECT C26 3 C11 C25 C27 CONECT C27 3 N9 C26 H27 CONECT C28 3 C6 O29 C30 CONECT O29 2 C28 H29 CONECT C30 3 C28 C31 H30 CONECT C31 3 C4 C30 O32 CONECT O32 2 C31 H32 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H27 1 C27 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 O29 CONECT H30 1 C30 CONECT H32 1 O32 END HET XJX 59 HETNAM XJX (2,4-DIHYDROXY-5-PROPAN-2-YL-PHENYL)-[5-[(4-METHYLPIPER HETNAM 2 XJX AZIN-1-YL)METHYL]ISOINDOL-2-YL]METHANONE FORMUL XJX C24 H29 N3 O3 RESIDUE XK0 32 CONECT N13 3 C8 H131 H132 CONECT C8 3 N13 N3 S12 CONECT N3 2 C8 C1 CONECT S12 2 C8 C9 CONECT C9 4 S12 C4 H91C H92C CONECT C4 4 C9 C1 H41C H42C CONECT C1 4 N3 C4 C5 C2 CONECT C5 4 C1 H51C H52C H53C CONECT C2 3 C1 C7 C6 CONECT C7 3 C2 C11 H7 CONECT C11 3 C7 C14 H11 CONECT C14 3 C11 O15 C10 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C10 3 C14 C6 H10 CONECT C6 3 C2 C10 H6 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET XK0 32 HETNAM XK0 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiaz HETNAM 2 XK0 in-2-amine FORMUL XK0 C12 H16 N2 O1 S1 RESIDUE XK2 84 CONECT C1 3 O1 N2 N7 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 H71A H72 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 H76 CONECT C77 3 C72 C76 C78 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H79 1 C79 END HET XK2 84 HETNAM XK2 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROX HETNAM 2 XK2 Y-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1 HETNAM 3 XK2 ,3-DIAZEPIN-2-ONE FORMUL XK2 C41 H38 N2 O3 RESIDUE XK3 44 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 S06 H05 CONECT S06 2 C05 C07 CONECT C07 3 C03 S06 C08 CONECT C08 3 C07 C09 N23 CONECT C09 3 C08 N10 H09 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 C13 CONECT N12 3 C11 H121 H122 CONECT C13 3 C11 C14 N23 CONECT C14 4 C13 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C14 C21 H221 H222 CONECT N23 2 C08 C13 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 O20 END HET XK3 44 HETNAM XK3 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHE HETNAM 2 XK3 XANE-1-CARBOXYLIC ACID FORMUL XK3 C17 H21 N3 O2 S1 RESIDUE XK9 46 CONECT O3 1 N7 CONECT N7 3 O3 O2 C3 CONECT O2 1 N7 CONECT C3 3 N7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HA CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C5 H7 CONECT C5 3 C4 C7 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HB CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C16 3 C13 C17 N3 CONECT C17 4 C16 H171 H172 H173 CONECT N3 2 C16 N4 CONECT N4 3 N3 C18 H4 CONECT C18 3 N4 N6 N5 CONECT N6 2 C18 H6A CONECT N5 3 C18 OBC H5 CONECT OBC 2 N5 HBC CONECT H2 1 C2 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HB 1 N2 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 N4 CONECT H5 1 N5 CONECT HBC 1 OBC CONECT H6A 1 N6 END HET XK9 46 HETNAM XK9 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl] HETNAM 2 XK9 phenyl}-7-nitro-1H-indole-2-carboxamide FORMUL XK9 C18 H17 N7 O4 RESIDUE XKL 43 CONECT O28 1 C24 CONECT C24 3 O28 N25 C22 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C22 3 C24 N21 C23 CONECT N21 2 C22 O20 CONECT O20 2 N21 C19 CONECT C23 3 C22 C19 H23 CONECT C19 3 O20 C23 C5 CONECT C5 3 C19 C4 C6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C4 H7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 H8 CONECT C6 3 C5 C1 O9 CONECT C1 3 C2 C6 H1 CONECT O9 2 C6 C10 CONECT C10 3 O9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N16 C12 CONECT N16 3 C13 O18 O17 CONECT O18 1 N16 CONECT O17 1 N16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H7 1 O7 CONECT H3 1 C3 CONECT H8 1 O8 CONECT H1 1 C1 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET XKL 43 HETNAM XKL 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2- HETNAM 2 XKL oxazole-3-carboxamide FORMUL XKL C18 H15 N3 O7 RESIDUE XL1 9 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG END HET XL1 9 HETNAM XL1 ETHANETHIOL FORMUL XL1 C2 H6 S1 RESIDUE XL3 12 CONECT CA 4 CB HA HAA HAB CONECT CB 4 CA CC HB HBA CONECT CC 4 CB SG HC HCA CONECT SG 2 CC HSG CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC 1 CC CONECT HCA 1 CC CONECT HSG 1 SG END HET XL3 12 HETNAM XL3 propane-1-thiol FORMUL XL3 C3 H8 S1 RESIDUE XLC 57 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 HN7 CONECT C9 3 N7 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 N17 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 HC16 CONECT N17 3 C12 C19 HN17 CONECT C19 3 N17 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 S22 C25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 HC23 CONECT C24 3 C23 C25 C26 CONECT C25 3 C21 C24 CL3 CONECT CL3 1 C25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C29 C34 CONECT C29 4 N27 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C33 C35 CONECT C33 4 N31 C34 H331 H332 CONECT C34 4 N27 C33 H341 H342 CONECT C35 4 N31 H351 H352 H353 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HN17 1 N17 CONECT HC23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET XLC 57 HETNAM XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL HETNAM 2 XLC ]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENE HETNAM 3 XLC CARBOXAMIDE FORMUL XLC C24 H23 Cl3 N4 O2 S1 RESIDUE XLD 56 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 HC3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 HN7 CONECT C9 3 N7 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 N19 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 H161 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT N19 3 C12 C20 H191 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 S23 C26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H241 CONECT C25 3 C24 C26 C28 CONECT C26 3 C22 C25 CL3 CONECT CL3 1 C26 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C32 CONECT C31 4 N29 H311 H312 H313 CONECT C32 3 N29 N33 O36 CONECT N33 2 C32 C34 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C32 C35 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 N19 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET XLD 56 HETNAM XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CA HETNAM 2 XLD RBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)ME HETNAM 3 XLD THYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE FORMUL XLD C23 H20 Cl3 N5 O4 S1 RESIDUE XLF 20 CONECT O10 2 C4 HO10 CONECT C4 4 O10 C5 C3 H4 CONECT C5 4 C4 O1 H5 H5A CONECT O1 2 C5 C2 CONECT C3 4 C4 O9 C2 H3 CONECT O9 2 C3 HO9 CONECT C2 4 O1 C3 O8 C6 CONECT O8 2 C2 HO8 CONECT C6 4 C2 O7 H6 H6A CONECT O7 2 C6 HO7 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO7 1 O7 END HET XLF 20 HETNAM XLF beta-D-xylulofuranose FORMUL XLF C5 H10 O5 RESIDUE XLI 89 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 SD HG2 HG3 CONECT SD 2 CG1 CE CONECT CE 4 SD HE1 HE2 HE3 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 O3 CM H51 CONECT O3 2 C3 H52 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD21 HG1 CONECT CD11 4 CG2 HD14 HD15 HD16 CONECT CD21 4 CG2 HD24 HD25 HD26 CONECT CM 4 C3 CA3 HM2 HM3 CONECT CA3 4 CM CB3 C4 HA3 CONECT CB3 4 CA3 HB1 HB23 HB33 CONECT C4 3 CA3 O4 N3 CONECT O4 1 C4 CONECT C11 4 N3 C21 H11 H12 CONECT N3 3 C4 C11 HN2 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 H41 H42 H43 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG2 CONECT HD14 1CD11 CONECT HD15 1CD11 CONECT HD16 1CD11 CONECT HD24 1CD21 CONECT HD25 1CD21 CONECT HD26 1CD21 CONECT H51 1 C3 CONECT H52 1 O3 CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA3 1 CA3 CONECT HB1 1 CB3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT HN2 1 N3 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 END HET XLI 89 HETNAM XLI N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydrox HETNAM 2 XLI y-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide FORMUL XLI C27 H52 N4 O5 S1 RESIDUE XLM 44 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 4 O1' H7'1 H7'2 H7'3 CONECT O1' 2 C1' C7' CONECT O2' 2 C2' HD CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HE CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HD 1 O2' CONECT HE 1 O4' CONECT H6' 1 O6' END HET XLM 44 HETNAM XLM METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE FORMUL XLM C12 H22 O10 RESIDUE XLS 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XLS 20 HETNAM XLS D-XYLOSE (LINEAR FORM) FORMUL XLS C5 H10 O5 RESIDUE XLX 37 CONECT O13 1 C12 CONECT C12 3 O13 C11 N8 CONECT C11 4 C12 H1 H2 C9 CONECT N8 3 C12 C7 H4 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 N1 H7 H8 CONECT N1 3 C6 C2 H9 CONECT C2 3 N1 O15 C3 CONECT O15 1 C2 CONECT C3 4 C2 H10 H11 C1 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H4 1 N8 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 N1 CONECT H10 1 C3 CONECT H11 1 C3 CONECT C1 4 C3 C4 H3 H12 CONECT C4 3 C1 O2 O1 CONECT O2 1 C4 CONECT O1 2 C4 H13 CONECT C9 4 C11 C10 H14 H15 CONECT C10 4 C9 C13 H16 H17 CONECT C13 3 C10 O4 O3 CONECT O4 2 C13 H18 CONECT O3 1 C13 CONECT H3 1 C1 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 O4 END HET XLX 37 HETSYN XLX 1,2-bis(maleimido)ethane, hydrolyzed open form HETNAM XLX 4,4'-(ethylenediimino)bis[4-oxobutyrate] FORMUL XLX C11 H18 N2 O6 RESIDUE XM1 51 CONECT C1 3 C2 N8 N11 CONECT CL1 1 C25 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N6 H4 CONECT N5 3 C21 HN5 HN5A CONECT N6 3 C4 C7 HN6 CONECT C7 3 C2 N6 N10 CONECT N8 2 C1 C9 CONECT C9 3 N8 N10 H9 CONECT N10 2 C7 C9 CONECT N11 3 C1 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 N14 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C21 H19 CONECT C20 4 C19 C22 H20 H20A CONECT C21 4 N5 C19 H21 H21A CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 CL1 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN6 1 N6 END HET XM1 51 HETNAM XM1 (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]py HETNAM 2 XM1 rimidin-4-yl)piperazin-1-yl]propan-1-amine FORMUL XM1 C20 H23 Cl1 N6 O1 RESIDUE XM5 28 CONECT O15 1 C9 CONECT C9 3 O15 N10 C8 CONECT N10 3 C9 C14 C3 CONECT C14 4 N10 H14 H14A H14B CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 O13 C6 CONECT O13 2 C5 C12 CONECT C12 4 O13 O11 H12 H12A CONECT O11 2 C4 C12 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C8 O16 CONECT C8 3 C9 C7 H8 CONECT O16 2 C7 C17 CONECT C17 4 O16 H17 H17A H17B CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET XM5 28 HETNAM XM5 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one FORMUL XM5 C12 H11 N1 O4 RESIDUE XMA 67 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 O14 N18 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 O16 C17 N24 CONECT O16 1 C15 CONECT C17 4 C15 N18 H171 H172 CONECT N18 3 S12 C17 C23 CONECT C19 4 C20 C23 N24 O34 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C23 4 N18 C19 H231 H232 CONECT N24 3 C15 C19 C25 CONECT C25 4 N24 C33 H251 H252 CONECT C26 3 C29 N36 H26 CONECT N27 3 C28 C30 C32 CONECT C28 3 N27 C29 C31 CONECT C29 3 C26 C28 H29 CONECT C30 4 N27 C35 H301 H302 CONECT C31 3 C28 C37 H31 CONECT C32 4 N27 C38 H321 H322 CONECT C33 4 C25 O34 C35 C38 CONECT O34 2 C19 C33 CONECT C35 4 C30 C33 H351 H352 CONECT N36 2 C26 C37 CONECT C37 3 C31 N36 H37 CONECT C38 4 C32 C33 H381 H382 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET XMA 67 HETNAM XMA (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A- HETNAM 2 XMA (METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A HETNAM 3 XMA ]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE FORMUL XMA C27 H29 Cl1 N4 O5 S1 RESIDUE XMB 75 CONECT C1 3 O2 N3 C25 CONECT O2 1 C1 CONECT N3 3 C1 C4 C9 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 S6 H51 H52 CONECT S6 4 C5 O7 O8 C10 CONECT O7 1 S6 CONECT O8 1 S6 CONECT C9 4 N3 C10 H91 H92 CONECT C10 4 S6 C9 H101 H102 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C15 S22 CONECT C13 3 C14 C16 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 H15 CONECT C16 3 C11 C13 C17 CONECT C17 3 C16 C19 H17 CONECT C18 3 C13 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 CL21 CONECT CL21 1 C20 CONECT S22 4 C12 O23 N24 O28 CONECT O23 1 S22 CONECT N24 3 S22 C26 H24 CONECT C25 4 C1 C26 N27 H25 CONECT C26 4 N24 C25 H261 H262 CONECT N27 3 C25 C29 H27 CONECT O28 1 S22 CONECT C29 4 N27 C37 H291 H292 CONECT C30 3 C33 N39 H30 CONECT N31 3 C32 C34 C36 CONECT C32 3 N31 C33 C35 CONECT C33 3 C30 C32 H33 CONECT C34 4 N31 C38 H341 H342 CONECT C35 3 C32 C40 H35 CONECT C36 4 N31 C41 H361 H362 CONECT C37 4 C29 C38 C41 H37 CONECT C38 4 C34 C37 H381 H382 CONECT N39 2 C30 C40 CONECT C40 3 C35 N39 H40 CONECT C41 4 C36 C37 H411 H412 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET XMB 75 HETNAM XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1- HETNAM 2 XMB OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PRO HETNAM 3 XMB PYL]-THIOMORPHOLINE-1,1-DIOXIDE FORMUL XMB C28 H34 Cl1 N5 O5 S2 RESIDUE XMC 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N17 O29 CONECT O13 1 S12 CONECT C14 3 O15 C16 N28 CONECT O15 1 C14 CONECT C16 4 C14 N17 H161 H162 CONECT N17 3 S12 C16 C27 CONECT C18 4 C19 C27 N28 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C25 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C26 CONECT C25 4 N21 C26 H251 H252 CONECT C26 4 O24 C25 H261 H262 CONECT C27 4 N17 C18 H271 H272 CONECT N28 3 C14 C18 C30 CONECT O29 1 S12 CONECT C30 4 N28 C38 H301 H302 CONECT C31 3 C34 N40 H31 CONECT N32 3 C33 C35 C37 CONECT C33 3 N32 C34 C36 CONECT C34 3 C31 C33 H34 CONECT C35 4 N32 C39 H351 H352 CONECT C36 3 C33 C41 H36 CONECT C37 4 N32 C42 H371 H372 CONECT C38 4 C30 C39 C42 H38 CONECT C39 4 C35 C38 H391 H392 CONECT N40 2 C31 C41 CONECT C41 3 C36 N40 H41 CONECT C42 4 C37 C38 H421 H422 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET XMC 76 HETNAM XMC 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-( HETNAM 2 XMC 4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBON HETNAM 3 XMC YL]MORPHOLINE FORMUL XMC C30 H34 Cl1 N5 O5 S1 RESIDUE XMD 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N21 O26 CONECT O13 1 S12 CONECT C14 4 C15 C20 N25 H14 CONECT C15 3 C14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C15 CONECT C20 4 C14 N21 H201 H202 CONECT N21 3 S12 C20 C24 CONECT C22 3 O23 C24 N25 CONECT O23 1 C22 CONECT C24 4 N21 C22 H241 H242 CONECT N25 3 C14 C22 C27 CONECT O26 1 S12 CONECT C27 4 N25 C35 H271 H272 CONECT C28 3 C31 N37 H28 CONECT N29 3 C30 C32 C34 CONECT C30 3 N29 C31 C33 CONECT C31 3 C28 C30 H31 CONECT C32 4 N29 C36 H321 H322 CONECT C33 3 C30 C38 H33 CONECT C34 4 N29 C39 H341 H342 CONECT C35 4 C27 C36 C39 H35 CONECT C36 4 C32 C35 H361 H362 CONECT N37 2 C28 C38 CONECT C38 3 C33 N37 H38 CONECT C39 4 C34 C35 H391 H392 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET XMD 70 HETNAM XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1- HETNAM 2 XMD (4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXY HETNAM 3 XMD LIC ACID ETHYL ESTER FORMUL XMD C28 H31 Cl1 N4 O5 S1 RESIDUE XME 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N17 O21 CONECT O13 1 S12 CONECT C14 3 O15 C16 N20 CONECT O15 1 C14 CONECT C16 4 C14 N17 H161 H162 CONECT N17 3 S12 C16 C19 CONECT C18 4 C19 N20 H181 H182 CONECT C19 4 N17 C18 H191 H192 CONECT N20 3 C14 C18 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 H221 H222 CONECT C23 3 C26 N35 H23 CONECT N24 3 C25 C27 C29 CONECT C25 3 N24 C26 C28 CONECT C26 3 C23 C25 H26 CONECT C27 4 N24 C34 H271 H272 CONECT C28 3 C25 C36 H28 CONECT C29 4 N24 C37 H291 H292 CONECT C30 4 C22 C31 C34 C37 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 O33 CONECT O33 2 N32 H33 CONECT C34 4 C27 C30 H341 H342 CONECT N35 2 C23 C36 CONECT C36 3 C28 N35 H36 CONECT C37 4 C29 C30 H371 H372 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET XME 65 HETNAM XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMIN HETNAM 2 XME OMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINO HETNAM 3 XME NE FORMUL XME C26 H28 Cl1 N5 O4 S1 RESIDUE XMF 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H18 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N16 O21 CONECT O13 1 S12 CONECT C14 4 C15 N20 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 S12 C15 C19 CONECT C17 3 O18 C19 N20 CONECT O18 1 C17 CONECT C19 4 N16 C17 H191 H192 CONECT N20 3 C14 C17 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 H221 H222 CONECT C23 3 C26 N34 H23 CONECT N24 3 C25 C27 C29 CONECT C25 3 N24 C26 C28 CONECT C26 3 C23 C25 H26 CONECT C27 4 N24 C33 H271 H272 CONECT C28 3 C25 C35 H28 CONECT C29 4 N24 C36 H291 H292 CONECT C30 4 C22 C31 C33 C36 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 H32 CONECT C33 4 C27 C30 H331 H332 CONECT N34 2 C23 C35 CONECT C35 3 C28 N34 H35 CONECT C36 4 C29 C30 H361 H362 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H18 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET XMF 65 HETNAM XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETH HETNAM 2 XMF YL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMF C26 H29 Cl1 N4 O4 S1 RESIDUE XMG 65 CONECT C1 4 N9 C32 H11A H12 CONECT S2 4 O3 N6 O10 C12 CONECT O3 1 S2 CONECT C4 4 C5 N9 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 S2 C5 C8 CONECT C7 4 C8 N9 C22 H7 CONECT C8 4 N6 C7 H81 H82 CONECT N9 3 C1 C4 C7 CONECT O10 1 S2 CONECT C11 3 C12 C16 H11 CONECT C12 3 S2 C11 C15 CONECT C13 3 C14 C16 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 H15 CONECT C16 3 C11 C13 C18 CONECT CL17 1 C21 CONECT C18 3 C16 C20 H18 CONECT C19 3 C13 C21 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3CL17 C19 C20 CONECT C22 3 C7 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H24 CONECT C25 3 C28 N34 H25 CONECT N26 3 C27 C29 C31 CONECT C27 3 N26 C28 C30 CONECT C28 3 C25 C27 H28 CONECT C29 4 N26 C33 H291 H292 CONECT C30 3 C27 C35 H30 CONECT C31 4 N26 C36 H311 H312 CONECT C32 4 C1 C33 C36 H32 CONECT C33 4 C29 C32 H331 H332 CONECT N34 2 C25 C35 CONECT C35 3 C30 N34 H35 CONECT C36 4 C31 C32 H361 H362 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 O24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET XMG 65 HETNAM XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMG L)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID FORMUL XMG C26 H29 Cl1 N4 O4 S1 RESIDUE XMH 71 CONECT C1 4 C9 N21 H11 H12A CONECT C2 3 C5 N11 H2 CONECT N3 3 C4 C6 C8 CONECT C4 3 N3 C5 C7 CONECT C5 3 C2 C4 H5 CONECT C6 4 N3 C10 H61 H62 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 H81 H82 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 H101 H102 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 H131 H132 CONECT S14 4 O15 N18 O22 C24 CONECT O15 1 S14 CONECT C16 4 C17 N21 C34 H16 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 S14 C17 C20 CONECT C19 4 C20 N21 H191 H192 CONECT C20 4 N18 C19 H201 H202 CONECT N21 3 C1 C16 C19 CONECT O22 1 S14 CONECT C23 3 C24 C28 H23 CONECT C24 3 S14 C23 C27 CONECT C25 3 C26 C28 C31 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT C28 3 C23 C25 C30 CONECT CL29 1 C33 CONECT C30 3 C28 C32 H30 CONECT C31 3 C25 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3CL29 C31 C32 CONECT C34 3 C16 O35 O38 CONECT O35 2 C34 C36 CONECT C36 4 O35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 1 C34 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET XMH 71 HETNAM XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMH L)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ET HETNAM 3 XMH HYL ESTER FORMUL XMH C28 H33 Cl1 N4 O4 S1 RESIDUE XMI 61 CONECT S1 4 O2 N6 O10 C25 CONECT O2 1 S1 CONECT C3 3 O4 C5 N9 CONECT O4 1 C3 CONECT C5 4 C3 N6 H51 H52 CONECT N6 3 S1 C5 C8 CONECT C7 4 C8 N9 H71 H72 CONECT C8 4 N6 C7 H81 H82 CONECT N9 3 C3 C7 C11 CONECT O10 1 S1 CONECT C11 4 N9 C19 H111 H112 CONECT C12 3 C15 N21 H12 CONECT N13 3 C14 C16 C18 CONECT C14 3 N13 C15 C17 CONECT C15 3 C12 C14 H15 CONECT C16 4 N13 C20 H161 H162 CONECT C17 3 C14 C22 H17 CONECT C18 4 N13 C23 H181 H182 CONECT C19 4 C11 C20 C23 H19 CONECT C20 4 C16 C19 H201 H202 CONECT N21 2 C12 C22 CONECT C22 3 C17 N21 H22 CONECT C23 4 C18 C19 H231 H232 CONECT C24 3 C25 C29 H24 CONECT C25 3 S1 C24 C28 CONECT C26 3 C27 C29 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 H28 CONECT C29 3 C24 C26 C31 CONECT CL30 1 C34 CONECT C31 3 C29 C33 H31 CONECT C32 3 C26 C34 H32 CONECT C33 3 C31 C34 H33 CONECT C34 3CL30 C32 C33 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET XMI 61 HETNAM XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMI L)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMI C25 H27 Cl1 N4 O3 S1 RESIDUE XMJ 59 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 S4 H2 CONECT C3 3 C5 C15 H3 CONECT S4 4 C2 O7 N11 O19 CONECT C5 3 C1 C3 C12 CONECT CL6 1 C18 CONECT O7 1 S4 CONECT C8 3 O9 C10 N16 CONECT O9 1 C8 CONECT C10 4 C8 N11 H101 H102 CONECT N11 3 S4 C10 C14 CONECT C12 3 C5 C17 H12 CONECT C13 4 C14 N16 H131 H132 CONECT C14 4 N11 C13 H141 H142 CONECT C15 3 C3 C18 H15 CONECT N16 3 C8 C13 C20 CONECT C17 3 C12 C18 H17 CONECT C18 3 CL6 C15 C17 CONECT O19 1 S4 CONECT C20 4 N16 C28 H201 H202 CONECT C21 3 C24 N30 H21 CONECT N22 3 C23 C25 C27 CONECT C23 3 N22 C24 C26 CONECT C24 3 C21 C23 H24 CONECT C25 4 N22 C29 H251 H252 CONECT C26 3 C23 C31 H26 CONECT C27 4 N22 C32 H271 H272 CONECT C28 4 C20 C29 C32 H28 CONECT C29 4 C25 C28 H291 H292 CONECT N30 2 C21 C31 CONECT C31 3 C26 N30 H31 CONECT C32 4 C27 C28 H321 H322 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET XMJ 59 HETNAM XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-P HETNAM 2 XMJ YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMJ C23 H27 Cl1 N4 O3 S1 RESIDUE XMK 60 CONECT C1 4 C9 N28 H11 H12A CONECT C2 3 C5 N11 H2 CONECT N3 3 C4 C6 C8 CONECT C4 3 N3 C5 C7 CONECT C5 3 C2 C4 H5 CONECT C6 4 N3 C10 H61 H62 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 H81 H82 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 H101 H102 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 H131 H132 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 S17 H15 CONECT C16 3 C18 C27 H16 CONECT S17 4 C15 O20 N23 O31 CONECT C18 3 C14 C16 C24 CONECT CL19 1 C30 CONECT O20 1 S17 CONECT C21 4 C22 N28 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 S17 C22 C26 CONECT C24 3 C18 C29 H24 CONECT C25 4 C26 N28 H251 H252 CONECT C26 4 N23 C25 H261 H262 CONECT C27 3 C16 C30 H27 CONECT N28 3 C1 C21 C25 CONECT C29 3 C24 C30 H29 CONECT C30 3CL19 C27 C29 CONECT O31 1 S17 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET XMK 60 HETNAM XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-P HETNAM 2 XMK YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE FORMUL XMK C23 H29 Cl1 N4 O2 S1 RESIDUE XMM 38 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C11 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N1 C12 CONECT N1 3 C9 C11 HN1 CONECT C11 3 C7 N1 H11 CONECT C10 3 C8 CL C13 CONECT CL 1 C10 CONECT C13 3 C10 BR C14 CONECT BR 1 C13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C9 C14 H12 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET XMM 38 HETSYN XMM (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE HETNAM XMM (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)- HETNAM 2 XMM TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL FORMUL XMM C14 H15 Br1 Cl1 N1 O6 RESIDUE XMP 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT O3P 1 P CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H3 CONECT N1 3 C2 C6 H1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 xxCONECT HOP1 1 O1P xxCONECT HOP2 1 O2P CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' END HET XMP 38 HETSYN XMP 5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE HETNAM XMP XANTHOSINE-5'-MONOPHOSPHATE FORMUL XMP C10 H14 N4 O9 P1 1+ RESIDUE XN1 95 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 C37 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N5 H33 CONECT N5 2 C33 C34 CONECT C34 3 N5 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT C37 4 C14 H371 H372 H373 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET XN1 95 HETSYN XN1 ANALOGUE OF INDINAVIR HETNAM XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY HETNAM 2 XN1 L)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLE HETNAM 3 XN1 THYL)-PENTANAMIDE FORMUL XN1 C37 H49 N5 O4 RESIDUE XN2 99 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 C39 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C37 H33 CONECT C34 3 C35 O5 C37 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 H381 H382 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT C39 4 C14 H391 H392 H393 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET XN2 99 HETSYN XN2 ANALOGUE OF INDINAVIR DRUG HETNAM XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY HETNAM 2 XN2 L)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY HETNAM 3 XN2 -2-(1-PHENYLETHYL)-PENTANAMIDE FORMUL XN2 C39 H50 N4 O6 RESIDUE XN3 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C37 H33 CONECT C34 3 C35 O5 C37 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 H381 H382 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 END HET XN3 96 HETSYN XN3 ANALOGUE OF INDINAVIR DRUG HETNAM XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM HETNAM 2 XN3 INOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO] HETNAM 3 XN3 -4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE FORMUL XN3 C38 H48 N4 O6 RESIDUE XNA 55 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 HN08 CONECT C09 3 N08 N10 C18 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 N24 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C09 C13 N17 CONECT N19 3 C14 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C21 C22 H23 H23A CONECT N24 3 C11 C25 C29 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 N24 C28 H29 H29A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN08 1 N08 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET XNA 55 HETNAM XNA N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piper HETNAM 2 XNA azin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine FORMUL XNA C21 H26 N8 RESIDUE XNB 56 CONECT C01 4 S02 H01 H01A H01B CONECT S02 2 C01 C03 CONECT C03 3 S02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 C19 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N25 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 N16 N20 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C10 C14 N18 CONECT N20 3 C15 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT N25 3 C12 C26 C30 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 HN28 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 N25 C29 H30 H30A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN09 1 N09 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET XNB 56 HETNAM XNB N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl HETNAM 2 XNB ]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diami HETNAM 3 XNB ne FORMUL XNB C21 H26 N8 S1 RESIDUE XNC 76 CONECT O35 1 C16 CONECT C16 3 O35 C17 N7 CONECT C17 3 C16 C43 N39 CONECT C43 3 C17 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C44 N39 CONECT C44 4 C40 H44 H44A H44B CONECT N39 2 C17 C40 CONECT N7 3 C16 C4 C8 CONECT C4 3 N7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C8 4 N7 C9 C18 H8 CONECT C9 3 C8 S12 C10 CONECT S12 4 C9 O32 O33 C13 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C13 4 S12 C14 H13 H13A CONECT C14 4 C13 C37 C38 C15 CONECT C37 4 C14 H37 H37A H37B CONECT C38 4 C14 H38 H38A H38B CONECT C15 4 C14 C10 H15 H15A CONECT C10 3 C9 C15 N11 CONECT N11 3 C10 C5 HN11 CONECT C5 3 C4 N11 C6 CONECT C6 3 C5 O36 C1 CONECT O36 2 C6 HO36 CONECT C1 3 C2 C6 H1 CONECT C18 3 C8 C23 C19 CONECT C23 3 C18 F34 C22 CONECT F34 1 C23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 O24 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT O24 2 C21 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN11 1 N11 CONECT HO36 1 O36 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 END HET XNC 76 HETNAM XNC (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10 HETNAM 2 XNC -[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahyd HETNAM 3 XNC rothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide FORMUL XNC C34 H32 F1 N3 O5 S1 RESIDUE XND 52 CONECT CL29 1 C22 CONECT C22 3CL29 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 CL28 C16 CONECT CL28 1 C20 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C16 H24 CONECT C16 3 C20 C24 C11 CONECT C11 4 C16 C5 N10 H11 CONECT C5 3 C11 C6 C4 CONECT C6 3 C5 O25 C1 CONECT O25 1 C6 CONECT C1 4 C6 C2 H1 H1A CONECT N10 3 C11 C17 C9 CONECT C17 3 N10 C19 O18 CONECT C19 4 C17 H19 H19A H19B CONECT O18 1 C17 CONECT C9 3 N10 C15 C8 CONECT C15 3 C9 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 O30 C8 CONECT O30 2 C12 HO30 CONECT C8 3 C9 C12 N7 CONECT N7 3 C8 C4 HN7 CONECT C4 3 C5 N7 C3 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 C27 C26 CONECT C27 4 C2 H27 H27A H27B CONECT C26 4 C2 H26 H26A H26B CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO30 1 O30 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET XND 52 HETNAM XND (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-d HETNAM 2 XND imethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]dia HETNAM 3 XND zepin-1-one FORMUL XND C23 H22 Cl2 N2 O3 RESIDUE XNI 65 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 C3 C34 C35 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 O33 CONECT C8 3 C12 C9 N7 CONECT N10 3 C11 C17 C9 CONECT C11 4 C5 N10 C16 H11 CONECT C12 3 C8 C13 H12 CONECT C15 3 C9 C14 H15 CONECT C16 3 C11 C24 C20 CONECT C17 3 N10 C19 O18 CONECT C19 4 C17 H19 H19A H19B CONECT C21 3CL36 C20 C22 CONECT C23 3 C24 C22 H23 CONECT C24 3 C16 C23 H24 CONECT O25 2 C22 C26 CONECT C27 3 C32 C26 C28 CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C34 4 C2 H34 H34A H34B CONECT C35 4 C2 H35 H35A H35B CONECT CL36 1 C21 CONECT C20 3 C16 C21 H20 CONECT C22 3 C21 C23 O25 CONECT C26 4 O25 C27 H26 H26A CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT O33 1 C6 CONECT O18 1 C17 CONECT C9 3 C8 N10 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT N7 3 C4 C8 HN7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN7 1 N7 END HET XNI 65 HETNAM XNI (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-d HETNAM 2 XNI imethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]dia HETNAM 3 XNI zepin-1-one FORMUL XNI C30 H29 Cl1 N2 O3 RESIDUE XNM 55 CONECT CLAA 1 CAB CONECT CAB 3CLAA CAC CAE CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAB CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAD CAF CAH CONECT CAH 3 CAG NAI CAP CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI NAK NAR CONECT NAK 3 CAJ CAL HNAK CONECT CAL 3 NAK CAM CAS CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAU HAN CONECT OAO 1 CAV CONECT CAP 3 CAH CAQ HAP CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAJ CAQ CONECT CAS 3 CAL CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAN CAT CAV CONECT CAV 3 OAO CAU NAW CONECT NAW 3 CAV CAX CAZ CONECT CAX 4 NAW CAY HAX HAXA CONECT CAY 4 CAX NBB HAY HAYA CONECT CAZ 4 NAW CBA HAZ HAZA CONECT CBA 4 CAZ NBB HBA HBAA CONECT NBB 3 CAY CBA CBC CONECT CBC 4 NBB CBD HBC HBCA CONECT CBD 4 CBC OBE HBD HBDA CONECT OBE 2 CBD HOBE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAK 1 NAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HOBE 1 OBE END HET XNM 55 HETNAM XNM (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-( HETNAM 2 XNM 2-hydroxyethyl)piperazin-1-yl]methanone FORMUL XNM C23 H24 Cl1 N5 O2 RESIDUE XNN 57 CONECT C01 4 S02 H01 H01A H01B CONECT S02 2 C01 C03 CONECT C03 3 S02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 C19 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N25 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 N16 N20 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C10 C14 N18 CONECT N20 3 C15 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT N25 3 C12 C26 C31 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 C30 C31 CONECT C28 4 C27 N29 H28 H28A CONECT N29 3 C28 C30 HN29 CONECT C30 4 C27 N29 H30 H30A CONECT C31 4 N25 C27 H31 H31A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN09 1 N09 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET XNN 57 HETNAM XNN N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-y HETNAM 2 XNN l)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimi HETNAM 3 XNN dine-4,8-diamine FORMUL XNN C22 H26 N8 S1 RESIDUE XNS 54 CONECT C14 4 C15 C13 H141 H142 CONECT O7 1 C15 CONECT C15 3 C14 O7 O8 CONECT O8 2 C15 C16 CONECT C16 4 O8 H161 H162 H163 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 O1 H71C H72C CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET XNS 54 HETNAM XNS METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE FORMUL XNS C16 H30 O8 RESIDUE XNV 69 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 O03 H02 H02A CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 O38 CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 N08 C31 H07 CONECT N08 3 C07 C09 HN08 CONECT C09 3 N08 C10 O30 CONECT C10 4 C09 N11 C27 H10 CONECT N11 3 C10 C12 C25 CONECT C12 3 N11 C13 O26 CONECT C13 3 C12 N14 C23 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O22 CONECT C16 3 C15 N17 C21 CONECT N17 2 C16 O18 CONECT O18 2 N17 C19 CONECT C19 3 O18 C20 C21 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C16 C19 H21 CONECT O22 1 C15 CONECT C23 3 C13 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N11 C24 H25 CONECT O26 1 C12 CONECT C27 4 C10 C28 H27 H27A CONECT C28 2 C27 C29 CONECT C29 2 C28 H29 CONECT O30 1 C09 CONECT C31 4 C07 C32 H31 H31A CONECT C32 4 C31 C33 C36 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 C36 HN35 CONECT C36 3 C32 N35 O37 CONECT O37 1 C36 CONECT O38 1 C04 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H01 1 C01 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H01A 1 C01 CONECT H31A 1 C31 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H32 1 C32 CONECT H02A 1 C02 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H05 1 C05 CONECT H25 1 C25 CONECT HN35 1 N35 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN08 1 N08 CONECT H29 1 C29 CONECT H06A 1 C06 END HET XNV 69 HETSYN XNV AG7404, bound form HETNAM XNV ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)ca HETNAM 2 XNV rbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino) HETNAM 3 XNV -5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate FORMUL XNV C26 H31 N5 O7 RESIDUE XNW 40 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAJ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAR CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAI CAH CAL CONECT CAL 4 CAQ CAU HAL1 HAL2 CONECT CAU 4 CAL CAP CAV HAU CONECT CAP 3 CAU OAC CAT CONECT OAC 1 CAP CONECT CAT 4 CAP OAF CAS HAT CONECT OAF 2 CAT HAF CONECT CAS 4 CAT OAE CAM HAS CONECT OAE 2 CAS HAE CONECT CAM 4 CAS CAV HAM1 HAM2 CONECT CAV 4 CAU CAM CAO OAG CONECT CAO 3 CAV OAD OAB CONECT OAD 2 CAO HAD CONECT OAB 1 CAO CONECT OAG 2 CAV HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAS 1 CAS CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 OAG CONECT HAD 1 OAD END HET XNW 40 HETSYN XNW (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID HETNAM XNW (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OX HETNAM 2 XNW OCYCLOHEXANECARBOXYLIC ACID FORMUL XNW C15 H18 O7 RESIDUE XNZ 66 CONECT CL37 1 C17 CONECT C17 3CL37 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O22 C20 CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H23 H23A CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C8 CONECT C8 4 C16 N7 C9 H8 CONECT N7 3 C8 C30 C4 CONECT C30 3 N7 O32 C31 CONECT O32 1 C30 CONECT C31 4 C30 H31 H31A H31B CONECT C4 3 N7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 O36 C13 CONECT O36 1 C12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C34 C35 C15 CONECT C34 4 C14 H34 H34A H34B CONECT C35 4 C14 H35 H35A H35B CONECT C15 4 C14 C10 H15 H15A CONECT C10 3 C9 C15 N11 CONECT N11 3 C10 C5 HN11 CONECT C5 3 C4 N11 C6 CONECT C6 3 C5 O33 C1 CONECT O33 2 C6 HO33 CONECT C1 3 C2 C6 H1 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN11 1 N11 CONECT HO33 1 O33 CONECT H1 1 C1 END HET XNZ 66 HETNAM XNZ (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hyd HETNAM 2 XNZ roxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b, HETNAM 3 XNZ e][1,4]diazepin-1-one FORMUL XNZ C30 H29 Cl1 N2 O4 RESIDUE XOP 39 CONECT C1 3 C2 C6 P CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 O2 C13 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N C10 H9 CONECT N 3 C9 C12 C14 CONECT O1 1 P CONECT O2 2 C7 P CONECT O3 2 P HO3 CONECT P 4 C1 O1 O2 O3 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N C11 C13 H12 CONECT C13 4 C7 C12 H13 H13A CONECT C14 4 N H14 H14A H14B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 xxCONECT HO3 1 O3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET XOP 39 HETNAM XOP 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONAT HETNAM 2 XOP E FORMUL XOP C14 H20 N1 O3 P1 RESIDUE XP1 23 CONECT CAG 4 NAF HAG1 HAG2 HAG3 CONECT NAF 3 CAG CAK CAE CONECT CAK 4 NAF HAK1 HAK2 HAK3 CONECT CAE 3 NAF CAJ CAB CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAD HAI CONECT CAD 3 CAI CAC CAA CONECT CAC 3 CAD OAH OXT CONECT OAH 1 CAC CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAE CAA HAB CONECT OXT 2 CAC HXT CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAJ 1 CAJ CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAA 1 CAA CONECT HXT 1 OXT END HET XP1 23 HETNAM XP1 4-(DIMETHYLAMINO)BENZOIC ACID FORMUL XP1 C9 H11 N1 O2 RESIDUE XP4 100 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 H31 H32 H33 CONECT O7 2 C2 C18 CONECT C18 3 O7 O8 C19 CONECT O8 1 C18 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 H58 H59 H60 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C31 END HET XP4 100 HETNAM XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XP4 C31 H60 O8 P1 1- RESIDUE XP5 77 CONECT O1 1 P1 CONECT O2 2 P1 H2 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11C H12C CONECT C2 4 C1 N1 H21C H22C CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31C H32C H33C CONECT C4 4 N1 H41C H42C H43C CONECT C5 4 N1 H51C H52C H53C CONECT O4 2 P1 C6 CONECT C6 4 O4 CAM H61C H62C CONECT C8 4 O5 CAM H81C H82C CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O7 1 C17 CONECT C17 3 O7 O8 C18 CONECT O8 2 C17 CAM CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT CAM 4 C6 C8 O8 HAM CONECT H2 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HAM 1 CAM CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET XP5 77 HETNAM XP5 (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-o HETNAM 2 XP5 xo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide FORMUL XP5 C22 H45 N1 O8 P1 1+ RESIDUE XP8 46 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 2 C HO CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 S8 H8 H8A CONECT S8 2 C8 HS8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O4P 2 P CB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HS8 1 S8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG xxCONECT HO1P 1 O1P xxCONECT HO2P 1 O2P END HET XP8 46 HETNAM XP8 O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine FORMUL XP8 C12 H24 N1 O7 P1 S1 RESIDUE XP9 49 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 2 C HO CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 S9 H9 H9A CONECT S9 2 C9 HS9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P CB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HS9 1 S9 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG xxCONECT HO1P 1 O1P xxCONECT HO3P 1 O3P END HET XP9 49 HETNAM XP9 O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine FORMUL XP9 C13 H26 N1 O7 P1 S1 RESIDUE XPA 76 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 H23 H24 H25 CONECT O7 2 C2 C14 CONECT C14 3 O7 O8 C15 CONECT O8 1 C14 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 H42 H43 H44 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C23 END HET XPA 76 HETNAM XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XPA C23 H44 O8 P1 1- RESIDUE XPC 19 CONECT N 3 CB HN HNA CONECT CB 4 N CG CA HB CONECT CG 4 CB ND HG HGA CONECT ND 3 CG CE HND CONECT CE 4 ND CA HE HEA CONECT CA 4 CB CE C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HND 1 ND CONECT HE 1 CE CONECT HEA 1 CE CONECT HA 1 CA CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET XPC 19 HETSYN XPC (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid HETNAM XPC (3S,4R)-4-aminopyrrolidine-3-carboxylic acid FORMUL XPC C5 H10 N2 O2 RESIDUE XPE 73 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31A H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET XPE 73 HETSYN XPE DECAETHYLENE GLYCOL HETNAM XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL FORMUL XPE C20 H42 O11 RESIDUE XPH 25 CONECT O3 2 P H3 CONECT P 4 O3 O2 CA O1 CONECT O2 1 P CONECT CA 4 P CB N HA CONECT CB 4 CA CG HB3 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HG CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT N 3 CA H H2 CONECT O1 2 P H1 CONECT H3 1 O3 CONECT HA 1 CA CONECT HB3 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HG 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT H 1 N CONECT H1 1 O1 CONECT H2 1 N END HET XPH 25 HETNAM XPH [(1S)-1-amino-2-phenylethyl]phosphonic acid FORMUL XPH C8 H12 N1 O3 P1 RESIDUE XPM 53 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C2A H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 CA H9 H9A CONECT CA 4 C9 CB HA HAA CONECT CB 4 CA CC HB HBA CONECT CC 4 CB CD HC HCA CONECT CD 4 CC CE HD HDA CONECT CE 4 CD CF HE HEA CONECT CF 4 CE CG HF HFA CONECT CG 4 CF HG HGA HGB CONECT C2A 3 C2 O2A O2B CONECT O2A 1 C2A CONECT O2B 2 C2A HO2B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC 1 CC CONECT HCA 1 CC CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HF 1 CF CONECT HFA 1 CF CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HO2B 1 O2B END HET XPM 53 HETNAM XPM tetradecylpropanedioic acid FORMUL XPM C17 H32 O4 RESIDUE XPO 10 CONECT C 3 O O2 H1 CONECT O 1 C CONECT P 4 O1 O2 O3 O4 CONECT O1 2 P H2 CONECT O2 2 C P CONECT O3 1 P CONECT O4 2 P H3 CONECT H1 1 C CONECT H2 1 O1 CONECT H3 1 O4 END HET XPO 10 HETNAM XPO formyl phosphate FORMUL XPO C1 H3 O5 P1 RESIDUE XPP 89 CONECT N1 3 C6 C5 HN1 CONECT C1 3 C6 C10 O6 CONECT C8 3 N3 C6 H8 CONECT N3 3 C8 C9 C10 CONECT C6 3 N1 C1 C8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT O2 1 C11 CONECT N4 3 C11 C12 HN4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT N5 3 C14 C15 C16 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 N5 C23 CONECT C23 3 C16 O3 N11 CONECT O3 1 C23 CONECT N7 3 C21 C22 C20 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C20 4 N7 C19 H201 H202 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C20 C18 H191 H192 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N H31 H32A H33 CONECT N 3 C3 C2 C4 CONECT C2 3 N C H2 CONECT N8 3 C C24 HN8 CONECT C 3 C2 N8 C32 CONECT C32 3 C C4 H32 CONECT C4 3 N C32 C5 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C28 4 N9 H281 H282 H283 CONECT N9 3 C28 C27 C25 CONECT C27 3 N9 C26 H27 CONECT C26 3 C27 N10 H26 CONECT N10 2 C26 C25 CONECT C25 3 N9 N10 C24 CONECT C24 3 N8 C25 O4 CONECT O4 1 C24 CONECT O5 1 C31 CONECT C31 3 N6 O5 C30 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 N11 H291 H292 CONECT N11 3 C23 C29 HN11 CONECT O6 2 C1 HO6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H32 1 C32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN11 1 N11 CONECT HO6 1 O6 END HET XPP 89 HETSYN XPP IMPYHPPYBETADP HETNAM XPP HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL XPP C31 H41 N11 O6 RESIDUE XPR 32 CONECT N 3 CD CA H CONECT CD 4 N CG C14 HD2 CONECT CG 4 CD CB C11 HG2 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 N CB C HA CONECT C14 4 CD C13 H25 H26 CONECT C13 4 C14 C12 O2 H27 CONECT C12 4 C13 C11 H28 H29 CONECT C11 4 CG C12 H30 H31 CONECT O2 2 C13 S CONECT S 4 O2 OS1 OS2 OS3 CONECT OS1 1 S CONECT OS2 2 S H32 CONECT OS3 1 S CONECT C 3 CA O OXT CONECT O 1 C CONECT HD2 1 CD CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C13 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 OS2 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET XPR 32 HETNAM XPR (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carbo HETNAM 2 XPR xylic acid FORMUL XPR C9 H15 N1 O6 S1 RESIDUE XPT 32 CONECT CL1 1 SN1 CONECT C3 4 C4 SN1 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C7 SN1 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C10 SN1 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT SN1 4 CL1 C3 C6 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET XPT 32 HETNAM XPT 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane FORMUL XPT C9 H21 Cl1 S1 RESIDUE XPX 176 CONECT C46 4 C45 H461 H462 H463 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O20 O19 CONECT O20 1 C31 CONECT O19 2 C31 C30 CONECT C30 4 O19 C13 H301 H302 CONECT C13 4 C30 O17 C12 H13 CONECT O17 2 C13 C14 CONECT C14 3 O17 O18 C15 CONECT O18 1 C14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C12 4 C13 O16 H121 H122 CONECT O16 2 C12 P CONECT P 4 O16 O14 O15 O13 CONECT O14 2 P HO14 CONECT O15 1 P CONECT O13 2 P C47 CONECT C47 4 O13 C48 C52 H47 CONECT C48 4 C47 O2 C49 H48 CONECT O2 2 C48 C7 CONECT C7 4 O2 O7 C8 H7 CONECT O7 2 C7 C6 CONECT C6 4 O7 C11 C10 H6 CONECT C11 4 C6 O12 H111 H112 CONECT O12 2 C11 HO12 CONECT C10 4 C6 O11 C9 H10 CONECT O11 2 C10 HO11 CONECT C9 4 C10 O10 C8 H9 CONECT O10 2 C9 HO10 CONECT C8 4 C7 C9 O9 H8 CONECT O9 2 C8 HO9 CONECT C49 4 C48 O21 C50 H49 CONECT O21 2 C49 HO21 CONECT C50 4 C49 O22 C51 H50 CONECT O22 2 C50 HO22 CONECT C51 4 C50 O23 C52 H51 CONECT O23 2 C51 HO23 CONECT C52 4 C47 C51 O1 H52 CONECT O1 2 C52 C1 CONECT C1 4 O1 O C2 H1 CONECT O 2 C1 C CONECT C 4 O C5 C4 H CONECT C5 4 C O6 H51A H52A CONECT O6 2 C5 HO6 CONECT C4 4 C O5 C3 H4 CONECT O5 2 C4 HO5 CONECT C3 4 C4 O4 C2 H3 CONECT O4 2 C3 HO4 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H121 1 C12 CONECT H122 1 C12 xxCONECT HO14 1 O14 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H49 1 C49 CONECT HO21 1 O21 CONECT H50 1 C50 CONECT HO22 1 O22 CONECT H51 1 C51 CONECT HO23 1 O23 CONECT H52 1 C52 CONECT H1 1 C1 CONECT H 1 C CONECT H51A 1 C5 CONECT H52A 1 C5 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO3 1 O3 END HET XPX 176 HETSYN XPX 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN- HETSYN 2 XPX GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL HETNAM XPX (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BI HETNAM 2 XPX S(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)O HETNAM 3 XPX XY]PROPANE-1,2-DIYL DIHEXADECANOATE FORMUL XPX C53 H99 O23 P1 RESIDUE XQ0 19 CONECT O3 2 C3 H3 CONECT C3 3 O3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N2 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H1 CONECT N2 3 C5 N1 HA CONECT N1 2 N2 C7 CONECT C7 3 C6 N1 C8 CONECT C8 4 C7 H81C H82C H83C CONECT H3 1 O3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 N2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET XQ0 19 HETNAM XQ0 3-METHYL-1H-INDAZOL-6-OL FORMUL XQ0 C8 H8 N2 O1 RESIDUE XQC 46 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC CAD NAL CONECT CAC 4 CAB H4 H5 H6 CONECT CAD 4 CAB CAE H7 H8 CONECT CAE 3 CAD CAF CAK CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAF CAH H10 CONECT CAH 3 CAG CAJ OAI CONECT CAJ 3 CAH CAK H11 CONECT CAK 3 CAE CAJ H12 CONECT CAM 4 CAN NAL H13 H14 CONECT CAN 4 CAM CAP OAO H15 CONECT CAP 3 CAN CAQ CAW CONECT CAQ 3 CAP CAR H16 CONECT CAR 3 CAQ CAS H17 CONECT CAS 3 CAR CAU OAT CONECT CAU 3 CAS CAW OAV CONECT CAW 3 CAP CAU H18 CONECT NAL 3 CAB CAM H19 CONECT OAI 2 CAH H21 CONECT OAO 2 CAN H22 CONECT OAT 2 CAS H23 CONECT OAV 2 CAU H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAQ CONECT H17 1 CAR CONECT H18 1 CAW CONECT H19 1 NAL CONECT H21 1 OAI CONECT H22 1 OAO CONECT H23 1 OAT CONECT H24 1 OAV END HET XQC 46 HETNAM XQC 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropa HETNAM 2 XQC n-2-yl]amino}ethyl]benzene-1,2-diol FORMUL XQC C18 H23 N1 O4 RESIDUE XQG 17 CONECT C6 3 C5 N1 S1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT C2 3 N1 N3 H2 CONECT C8 3 N9 N7 H8 CONECT C11 4 S1 H111 H112 H113 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 H9 CONECT N7 2 C5 C8 CONECT S1 2 C6 C11 CONECT H9 1 N9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET XQG 17 HETNAM XQG 6-METHYLSULFANYL-9H-PURINE FORMUL XQG C6 H6 N4 S1 RESIDUE XQI 23 CONECT CG 3 CD1 CD2 C9 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ OH1 CONECT CE2 3 CD2 CZ OH2 CONECT CZ 3 CE1 CE2 HZ CONECT OH1 2 CE1 HH1 CONECT OH2 2 CE2 HH2 CONECT C 3 O C9 OXT CONECT O 1 C CONECT C9 4 CG C H91C H92C CONECT OXT 2 C CH3 CONECT CH3 4 OXT HH31 HH32 HH33 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HZ 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET XQI 23 HETNAM XQI METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE FORMUL XQI C9 H10 O4 RESIDUE XQK 24 CONECT C1 3 C5 NAF H1 CONECT C4 3 C5 C6 O3 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C10 N7 CONECT C9 3 C10 C15 N8 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O14 O12 CONECT C13 4 O12 H131 H132 H133 CONECT C15 4 C9 H151 H152 H153 CONECT O14 1 C11 CONECT O12 2 C11 C13 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 H7 CONECT NAF 2 C1 O3 CONECT O3 2 C4 NAF CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET XQK 24 HETNAM XQK METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLA HETNAM 2 XQK TE FORMUL XQK C9 H9 N3 O3 RESIDUE XR1 67 CONECT C26 4 C25 H1 H2 H3 CONECT C25 4 C26 N21 H4 H5 CONECT N21 3 C25 C22 C18 CONECT C22 3 N21 O27 C23 CONECT CL1 1 C33 CONECT O27 1 C22 CONECT C33 3 CL1 C32 C28 CONECT C32 3 C33 C31 H6 CONECT C31 3 C32 C37 C30 CONECT C37 3 C31 C36 S38 CONECT C36 3 C37 N35 H7 CONECT N35 2 C36 C34 CONECT S38 2 C37 C34 CONECT C34 3 N35 S38 H8 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C28 3 C33 C29 C23 CONECT C23 3 C22 C28 C24 CONECT C24 3 C23 C19 H11 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 N15 H12 CONECT N15 2 C20 C16 CONECT C18 3 N21 C19 N17 CONECT N17 2 C18 C16 CONECT C16 3 N15 N17 N14 CONECT N14 3 C16 C8 H13 CONECT C8 3 N14 C13 C9 CONECT C13 3 C8 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C11 3 C12 C10 N3 CONECT C10 3 C11 C9 H16 CONECT C9 3 C8 C10 H17 CONECT N3 3 C11 C2 C4 CONECT C2 4 N3 C1 H18 H19 CONECT C4 4 N3 C5 H20 H21 CONECT C5 4 C4 N6 H22 H23 CONECT N6 3 C5 C7 C1 CONECT C7 4 N6 H25 H26 H27 CONECT C1 4 C2 N6 H28 H29 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C32 CONECT H7 1 C36 CONECT H8 1 C34 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C24 CONECT H12 1 C20 CONECT H13 1 N14 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C1 CONECT H29 1 C1 END HET XR1 67 HETNAM XR1 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-( HETNAM 2 XR1 4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimi HETNAM 3 XR1 din-7(8H)-one FORMUL XR1 C29 H28 Cl1 N7 O1 S1 RESIDUE XR2 82 CONECT C1 3 C2 C11 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C12 3 C4 C11 N5 CONECT C11 3 C1 C12 N10 CONECT N5 2 C12 C13 CONECT N10 3 C11 C14 H10 CONECT C13 3 N5 C14 C6 CONECT C14 3 N10 C13 C9 CONECT C6 3 C13 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C14 C8 C9A CONECT C9A 4 C9 H91 H92 H93 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA NG HB1 HB2 CONECT NG 4 CB CD HG1 HG2 CONECT CD 4 NG CD' HD1 HD2 CONECT N' 3 C' CA' HN' CONECT C' 3 N' O' C1' CONECT O' 1 C' CONECT C1' 3 C' C2' CBX CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' CCX H4' CONECT CCX 3 C4' N5' CBX CONECT N5' 2 CCX CDX CONECT CDX 3 N5' CEX C6' CONECT CEX 3 CDX NAX C9' CONECT NAX 3 CEX CBX H10' CONECT CBX 3 C1' CCX NAX CONECT C9' 3 CEX C8' C9X CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' H7' CONECT C6' 3 CDX C7' H6' CONECT C9X 4 C9' H91' H92' H93' CONECT CA' 4 N' CB' HA1' HA2' CONECT CB' 4 CA' NG' HB1' HB2' CONECT NG' 4 CB' CD' HG1' HG2' CONECT CD' 4 CD NG' HD1' HD2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9A CONECT H92 1 C9A CONECT H93 1 C9A CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN' 1 N' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H10' 1 NAX CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H91' 1 C9X CONECT H92' 1 C9X CONECT H93' 1 C9X CONECT HA1' 1 CA' CONECT HA2' 1 CA' CONECT HB1' 1 CB' CONECT HB2' 1 CB' CONECT HG1' 1 NG' CONECT HG2' 1 NG' CONECT HD1' 1 CD' CONECT HD2' 1 CD' END HET XR2 82 HETNAM XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2, HETNAM 2 XR2 11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM FORMUL XR2 C34 H38 N8 O2 4+ RESIDUE XRA 49 CONECT N1 2 C2 C6 CONECT O1 2 C8 C12 CONECT C2 3 N1 C3 C7 CONECT N2 2 C4 C6 CONECT O2 2 C9 C14 CONECT C3 3 C2 C4 C10 CONECT N3 3 C4 HN3 HN3A CONECT O3 1 C22 CONECT C4 3 N2 C3 N3 CONECT N4 3 C6 C17 C21 CONECT O4 2 C23 C25 CONECT N5 3 C18 C20 C22 CONECT C6 3 N1 N2 N4 CONECT C7 3 C2 C8 H7 CONECT C8 3 O1 C7 C9 CONECT C9 3 O2 C8 C10 CONECT C10 3 C3 C9 H10 CONECT C12 4 O1 H12 H12A H12B CONECT C14 4 O2 H14 H14A H14B CONECT C17 4 N4 C18 H17 H17A CONECT C18 4 N5 C17 H18 H18A CONECT C20 4 N5 C21 H20 H20A CONECT C21 4 N4 C20 H21 H21A CONECT C22 3 O3 N5 C23 CONECT C23 3 O4 C22 C27 CONECT C25 3 O4 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C23 C26 H27 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET XRA 49 HETSYN XRA Prazosin HETNAM XRA 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyq HETNAM 2 XRA uinazolin-4-amine FORMUL XRA C19 H21 N5 O4 RESIDUE XRG 19 CONECT CAB 4 NAF HAB HABA HABB CONECT NAF 3 CAB CAI HNAF CONECT CAI 3 NAF OAD NAG CONECT OAD 1 CAI CONECT NAG 3 CAI CAH HNAG CONECT CAH 3 NAG NAC NAE CONECT NAC 2 CAH HNAC CONECT NAE 3 CAH CAA HNAE CONECT CAA 4 NAE HAA HAAA HAAB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAF 1 NAF CONECT HNAG 1 NAG CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET XRG 19 HETNAM XRG 1-methyl-3-(N-methylcarbamimidoyl)urea FORMUL XRG C4 H10 N4 O1 RESIDUE XRO 35 CONECT OAB 2 CAP H1 CONECT CAP 3 OAB OAE CAS CONECT OAE 1 CAP CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H14 CONECT CAU 3 NAN OAC NAO CONECT OAC 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAD CAT CONECT OAD 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAR H6 H7 CONECT CAR 3 CAL CAI CAJ CONECT CAI 3 CAR CAG H8 CONECT CAG 3 CAI CAQ H9 CONECT CAQ 3 CAG CAK CAH CONECT CAK 4 CAQ CAF H10 H11 CONECT CAF 2 CAK NAA CONECT NAA 1 CAF CONECT CAH 3 CAQ CAJ H12 CONECT CAJ 3 CAR CAH H13 CONECT H1 1 OAB CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 NAN END HET XRO 35 HETNAM XRO 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-te HETNAM 2 XRO trahydropyrimidine-4-carboxylic acid FORMUL XRO C15 H13 N3 O4 RESIDUE XRS 33 CONECT C10 3 N13 N12 O14 CONECT N13 2 C10 C9 CONECT C9 3 N13 C8 H9 CONECT C8 3 C9 N12 H8 CONECT N12 3 C10 C8 C7 CONECT O14 2 C10 C6 CONECT C6 4 O14 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 N11 C3 H4 CONECT N11 3 C4 C2 C1 CONECT C3 4 C4 H31C H32C H33C CONECT C2 4 N11 H21C H22C H23C CONECT C1 4 N11 H11C H12C H13C CONECT C7 4 N12 H71C H72C H73C CONECT H9 1 C9 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET XRS 33 HETNAM XRS (2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2- HETNAM 2 XRS amine FORMUL XRS C10 H19 N3 O1 RESIDUE XRX 33 CONECT N1 3 C4 C7 C10 CONECT C2 4 O3 C8 H21C H22C CONECT O3 2 C2 C9 CONECT C4 4 N1 H41C H42C H43C CONECT N5 3 C9 C12 C13 CONECT O6 1 C9 CONECT C7 4 N1 C8 C11 H7 CONECT C8 4 C2 C7 H81C H82C CONECT C9 3 O3 N5 O6 CONECT C10 4 N1 H101 H102 H103 CONECT C11 4 C7 H111 H112 H113 CONECT C12 4 N5 H121 H122 H123 CONECT C13 4 N5 H131 H132 H133 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET XRX 33 HETNAM XRX 3-(dimethylamino)butyl dimethylcarbamate FORMUL XRX C9 H20 N2 O2 RESIDUE XS2 91 CONECT C1 4 O1 C2 O6 H1 CONECT O1 2 C1 C6 CONECT C6 4 O1 H61 H62 H63 CONECT C2 4 C1 O2 C3 H23 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H18 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S1 C5 H4 CONECT S1 2 C4 C7 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C1 C5 CONECT C7 4 S1 C8 O12 H7 CONECT C8 4 C7 O8 C9 H17 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 C10 H12 CONECT O9 2 C9 HO9 CONECT C10 4 C9 S2 C11 H10 CONECT S2 2 C10 C13 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C7 C11 CONECT C13 4 S2 C14 O18 H13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H11 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 H9 CONECT C16 4 C15 S3 C17 H16 CONECT S3 2 C16 C19 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C13 C17 CONECT C19 4 S3 C20 O24 H19 CONECT C21 4 O21 C20 C22 H21 CONECT O21 2 C21 H6 CONECT C20 4 C19 C21 O20 H20 CONECT O20 2 C20 H8 CONECT O24 2 C19 C23 CONECT C23 4 O24 C22 H231 H232 CONECT C22 4 C21 C23 S4 H22 CONECT S4 2 C22 C25 CONECT C25 4 S4 O30 C26 H25 CONECT O30 2 C25 C29 CONECT C29 4 O30 C28 H291 H292 CONECT C28 4 C29 C27 O28 H28 CONECT C27 4 C28 O27 C26 H27 CONECT O27 2 C27 H3 CONECT C26 4 C25 C27 O26 H26 CONECT O26 2 C26 H5 CONECT O28 2 C28 H2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H23 1 C2 CONECT HO2 1 O2 CONECT H18 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H17 1 C8 CONECT HO8 1 O8 CONECT H12 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 O14 CONECT H15 1 C15 CONECT H9 1 O15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H6 1 O21 CONECT H20 1 C20 CONECT H8 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H3 1 O27 CONECT H26 1 C26 CONECT H5 1 O26 CONECT H2 1 O28 END HET XS2 91 HETNAM XS2 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE FORMUL XS2 C26 H44 O17 S4 RESIDUE XSN 17 CONECT C 3 O CA N1 CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT N1 3 C HN1 HN1A CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD1 1 OD1 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET XSN 17 HETNAM XSN L-alpha-asparagine FORMUL XSN C4 H8 N2 O3 RESIDUE XSP 16 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O1P H1 CONECT C3 3 C2 O3 H2 CONECT P 4 O1P O2P O3P O4P CONECT O1 1 C1 CONECT O2 2 C1 H4 CONECT O3 1 C3 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P H6 CONECT O4P 2 P H7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H4 1 O2 CONECT H6 1 O3P CONECT H7 1 O4P END HET XSP 16 HETSYN XSP D-tartronate semialdehyde 2-phosphate HETNAM XSP (2R)-3-oxo-2-(phosphonooxy)propanoic acid FORMUL XSP C3 H5 O7 P1 RESIDUE XT1 128 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C44 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C8 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C7 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C8 C12 CONECT C7 4 O5 C6 C8 H7 CONECT O7 2 C16 C19 CONECT C8 4 O4 O6 C7 C9 CONECT O8 2 C19 C23 CONECT C9 3 C8 C10 H9 CONECT O9 2 C22 C26 CONECT C10 3 C9 C11 C43 CONECT O10 2 C24 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C27 HO11 CONECT C12 4 O6 C11 C13 H12 CONECT O12 2 C30 C34 CONECT C13 4 C12 C14 C42 H13 CONECT O13 2 C34 C38 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O7 O8 C18 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O9 C21 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 O10 C23 C25 H24 CONECT C25 3 C24 C26 C41 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 O11 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 C40 H29 CONECT C30 4 O12 C29 C31 H30 CONECT C31 4 C30 C32 C39 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 O12 O13 C33 C35 CONECT C35 4 C34 C36 C45 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 O13 C37 H38 H38A CONECT C39 4 C31 H39 H39A H39B CONECT C40 4 C29 H40 H40A H40B CONECT C41 3 C25 H41 H41A CONECT C42 4 C13 H42 H42A H42B CONECT C43 4 C10 H43 H43A H43B CONECT C44 4 C2 H44 H44A H44B CONECT C45 4 C35 H45 H45A H45B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET XT1 128 HETSYN XT1 DINOPHYSISTOXIN-1 HETNAM XT1 (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R HETNAM 2 XT1 ,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7- HETNAM 3 XT1 dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7 HETNAM 4 XT1 '-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3 HETNAM 5 XT1 ,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10- HETNAM 6 XT1 methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2 HETNAM 7 XT1 -methylpropanoic acid FORMUL XT1 C45 H70 O13 RESIDUE XT2 125 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C44 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C8 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C7 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C8 C12 CONECT C7 4 O5 C6 C8 H7 CONECT O7 2 C16 C19 CONECT C8 4 O4 O6 C7 C9 CONECT O8 2 C19 C23 CONECT C9 3 C8 C10 H9 CONECT O9 2 C22 C26 CONECT C10 3 C9 C11 C43 CONECT O10 2 C24 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C27 HO11 CONECT C12 4 O6 C11 C13 H12 CONECT O12 2 C30 C34 CONECT C13 4 C12 C14 C42 H13 CONECT O13 2 C34 C38 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O7 O8 C18 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O9 C21 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 O10 C23 C25 H24 CONECT C25 3 C24 C26 C41 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 O11 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 C40 H29 CONECT C30 4 O12 C29 C31 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 O12 O13 C33 C35 CONECT C35 4 C34 C36 C45 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 O13 C37 H38 H38A CONECT C40 4 C29 H40 H40A H40B CONECT C41 3 C25 H41 H41A CONECT C42 4 C13 H42 H42A H42B CONECT C43 4 C10 H43 H43A H43B CONECT C44 4 C2 H44 H44A H44B CONECT C45 4 C35 H45 H45A H45B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET XT2 125 HETSYN XT2 DINOPHYSISTOXIN-2 HETNAM XT2 (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3- HETNAM 2 XT2 [(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hyd HETNAM 3 XT2 roxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec- HETNAM 4 XT2 2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan- HETNAM 5 XT2 2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}- HETNAM 6 XT2 10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methyl HETNAM 7 XT2 propanoic acid FORMUL XT2 C44 H68 O13 RESIDUE XTC 54 CONECT O92 1 N9 CONECT N9 3 O92 O91 C9 CONECT O91 1 N9 CONECT C9 3 N9 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 H7 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C10 C61 C11 CONECT C61 3 C7 C1A C6 CONECT C6 4 C61 C51 H61C H62C CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C11 C51 C12 CONECT C51 4 C6 C1B C5 H51 CONECT C5 4 C51 C41 H51C H52C CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 H12 CONECT C1C 4 C12 O1C C1 C41 CONECT O1C 2 C1C H1C CONECT C1 3 C1C O1 C2 CONECT O1 1 C1 CONECT C41 4 C5 C1C C4 H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 3 C4 C43 C42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 H211 H212 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 O10 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51 1 C51 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41 1 C41 CONECT H12 1 O12 CONECT H1C 1 O1C CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 END HET XTC 54 HETSYN XTC 9-NITROTETRACYCLINE HETNAM XTC (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahy HETNAM 2 XTC droxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro HETNAM 3 XTC tetracene-2-carboxamide FORMUL XTC C21 H21 N3 O9 RESIDUE XTF 39 CONECT F 1 C2' CONECT C2' 4 F C1' C3' H1 CONECT C1' 4 C2' N1 C7' H2 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H3 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H4 H5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H7 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C7' 3 C1' C6' H8 CONECT C6' 3 C7' C4' H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 C6' C3' C5' H12 CONECT C5' 4 C4' O5' H13 H14 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H16 CONECT H1 1 C2' CONECT H2 1 C1' CONECT H3 1 C6 CONECT H4 1 C5M CONECT H5 1 C5M CONECT H6 1 C5M CONECT H7 1 N3 CONECT H8 1 C7' CONECT H9 1 C6' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 C5' CONECT H14 1 C5' xxCONECT H16 1 OP2 CONECT OP3 2 P H18 xxCONECT H18 1 OP3 END HET XTF 39 HETNAM XTF [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo HETNAM 2 XTF -3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methy HETNAM 3 XTF l dihydrogen phosphate FORMUL XTF C12 H16 F1 N2 O7 P1 RESIDUE XTG 53 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N1 C17 CONECT N1 3 C12 O10 O11 CONECT O10 1 N1 CONECT O11 1 N1 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 O1 CONECT O1 2 C15 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 S6 H61 H62 CONECT S6 2 C6 C7 CONECT C7 4 S6 O9 C8 H7 CONECT O9 2 C7 C11 CONECT C11 4 O9 C10 H111 H112 CONECT C10 4 C11 O8 C9 H10 CONECT O8 2 C10 HO8 CONECT C9 4 C10 O7 C8 H9 CONECT O7 2 C9 HO7 CONECT C8 4 C7 C9 O6 H8 CONECT O6 2 C8 HO6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO6 1 O6 END HET XTG 53 HETSYN XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOP HETSYN 2 XTG YRANOSIDE HETNAM XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-G HETNAM 2 XTG LUCOPYRANOSIDE FORMUL XTG C17 H23 N1 O11 S1 RESIDUE XTH 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O5' N1 H1' CONECT O5' 2 C5' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 xxCONECT HOP3 1 OP3 xxCONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET XTH 39 HETSYN XTH 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE HETNAM XTH 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS HETNAM 2 XTH YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL XTH C11 H17 N2 O8 P1 RESIDUE XTL 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N1 H1' CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HN3 1 N3 xxCONECT HOP3 1 OP3 END HET XTL 39 HETNAM XTL [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XTL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XTL C12 H17 N2 O7 P1 RESIDUE XTN 18 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C6 C4A H5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H7 1 C7 CONECT H5 1 N5 END HET XTN 18 HETSYN XTN Xanthopterin HETNAM XTN 2-amino-1,5-dihydropteridine-4,6-dione FORMUL XTN C6 H5 N5 O2 RESIDUE XTR 39 CONECT OP3 2 P HOP3 CONECT C4' 4 C6' C3' C5' H4' CONECT C7' 3 C6' C1' H7' CONECT C6' 3 C4' C7' H6' CONECT C1' 4 C7' N1 C2' H1' CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 C4' O5' H5' H5'A CONECT O3' 2 C3' HO3' xxCONECT HOP3 1 OP3 CONECT H4' 1 C4' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO3' 1 O3' xxCONECT HOP2 1 OP2 END HET XTR 39 HETNAM XTR [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydro HETNAM 2 XTR pyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen HETNAM 3 XTR phosphate FORMUL XTR C12 H17 N2 O7 P1 RESIDUE XTS 32 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET XTS 32 HETSYN XTS XANTHOSINE, 9-BETA-D-RIBOFURANOSYLXANTHINE HETNAM XTS 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN- HETNAM 2 XTS 2-YL]-3H-PURINE-2,6-DIONE FORMUL XTS C10 H12 N4 O6 RESIDUE XTY 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' C8 H1' CONECT O5' 2 P C5' CONECT C2 3 O2 N3 N CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CP CONECT C6 3 C5 N C8 CONECT N 3 C2 C6 HN CONECT CP 3 C5 C7 HP CONECT CD 3 C8 C7 HD CONECT C8 3 C1' C6 CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P xxCONECT HO1P 1 OP1 xxCONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HN 1 N CONECT HP 1 CP CONECT HD 1 CD CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO3' 1 O3' END HET XTY 42 HETNAM XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4- HETNAM 2 XTY TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENT HETNAM 3 XTY ITOL FORMUL XTY C14 H17 N2 O8 P1 RESIDUE XTZ 45 CONECT O3 1 C16 CONECT C16 3 O3 N2 C3 CONECT N2 3 C16 C1 H15 CONECT C3 3 C16 N4 C2 CONECT N4 2 C3 C4 CONECT C4 3 N4 C15 C5 CONECT C15 4 C4 N8 H1 H16 CONECT N8 3 C15 C2 H17 CONECT C2 3 C3 N8 N3 CONECT N3 2 C2 C1 CONECT C1 3 N2 N3 N1 CONECT N1 3 C1 H3 H4 CONECT C5 4 C4 N5 H5 H6 CONECT N5 3 C5 C6 H7 CONECT C6 3 N5 C14 C7 CONECT C14 3 C6 C13 H8 CONECT C13 3 C14 C9 H9 CONECT C9 3 C13 C8 S1 CONECT C8 3 C9 C7 H10 CONECT C7 3 C6 C8 H11 CONECT S1 4 C9 O1 O2 N6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N6 3 S1 C10 H12 CONECT C10 3 N6 S2 N7 CONECT S2 2 C10 C12 CONECT C12 3 S2 C11 H13 CONECT C11 3 C12 N7 H14 CONECT N7 2 C10 C11 CONECT H1 1 C15 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 N5 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 N6 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 N2 CONECT H16 1 C15 CONECT H17 1 N8 END HET XTZ 45 HETNAM XTZ 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)meth HETNAM 2 XTZ yl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide FORMUL XTZ C16 H16 N8 O3 S2 RESIDUE XU1 23 CONECT C11 3 C12 C10 H1 CONECT C12 3 C11 C8 H2 CONECT C8 3 C12 C1 C7 CONECT C1 3 C8 C5 C2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C10 C7 H4 CONECT C7 3 C8 C9 C6 CONECT C6 3 C7 O1 N2 CONECT O1 1 C6 CONECT N2 3 C6 C5 H5 CONECT C5 3 C1 N2 N1 CONECT N1 2 C5 C4 CONECT C4 3 N1 C3 H6 CONECT C3 3 C4 C2 H7 CONECT C2 3 C1 C3 H8 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 N2 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C2 END HET XU1 23 HETNAM XU1 benzo[c][1,8]naphthyridin-6(5H)-one FORMUL XU1 C12 H8 N2 O1 RESIDUE XU2 49 CONECT O12 1 C8 CONECT C8 3 O12 C7 N1 CONECT C7 3 C8 C6 C3 CONECT C6 3 C7 C5 H1 CONECT C5 3 C6 C1 H2 CONECT C1 3 C5 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 C7 C2 C4 CONECT C4 3 C3 C9 C12 CONECT N1 3 C8 C9 H5 CONECT C9 3 C4 N1 N2 CONECT N2 2 C9 C10 CONECT C10 3 N2 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C4 C11 N3 CONECT N3 3 C12 C13 H8 CONECT C13 3 N3 C14 C18 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C18 3 C13 C17 H11 CONECT C17 3 C18 C16 H12 CONECT C16 3 C15 C17 N4 CONECT N4 3 C16 C19 H13 CONECT C19 3 N4 O38 C20 CONECT O38 1 C19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C20 C24 H18 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N3 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 N4 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 END HET XU2 49 HETNAM XU2 N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl) HETNAM 2 XU2 amino]phenyl}benzamide FORMUL XU2 C25 H18 N4 O2 RESIDUE XU3 57 CONECT N1 3 C2 C5 C24 CONECT C2 4 N1 C3 H2 H2A CONECT CL2 1 C11 CONECT C3 4 C2 C4 S6 H3 CONECT CL3 1 C30 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 C7 H5 CONECT S6 4 C3 C8 O9 O10 CONECT C7 3 C5 O16 N17 CONECT C8 3 S6 C11 C15 CONECT O9 1 S6 CONECT O10 1 S6 CONECT C11 3 CL2 C8 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C8 C14 H15 CONECT O16 1 C7 CONECT N17 3 C7 C18 HN17 CONECT C18 4 N17 C19 C21 C22 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 HN20 CONECT C21 4 C18 C22 H21 H21A CONECT C22 4 C18 C21 H22 H22A CONECT C24 3 N1 C25 O26 CONECT C25 4 C24 C27 C33 C34 CONECT O26 1 C24 CONECT C27 3 C25 C28 S31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 CL3 C29 S31 CONECT S31 2 C27 C30 CONECT C33 4 C25 C34 H33 H33A CONECT C34 4 C25 C33 H34 H34A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H19 1 C19 CONECT HN20 1 N20 END HET XU3 57 HETNAM XU3 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothioph HETNAM 2 XU3 en-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopro HETNAM 3 XU3 pyl]pyrrolidine-2-carboxamide FORMUL XU3 C23 H23 Cl2 N3 O4 S2 RESIDUE XU5 63 CONECT CL 1 C16 CONECT C1 4 C2 N10 C13 H1 CONECT C2 3 C1 N3 O6 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C7 C8 CONECT C5 3 C4 N9 H5 CONECT O6 1 C2 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT N9 2 C5 HN9 CONECT N10 3 C1 C11 C24 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 S14 H12 CONECT C13 4 C1 C12 H13 H13A CONECT S14 4 C12 C15 O22 O23 CONECT C15 3 S14 C16 C20 CONECT C16 3 CL C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O22 1 S14 CONECT O23 1 S14 CONECT C24 3 N10 O25 C27 CONECT O25 1 C24 CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 C24 C26 C28 C33 CONECT C28 4 C26 C27 H28 H28A CONECT C29 3 C30 C34 H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C27 C32 C34 CONECT C34 3 C29 C33 H34 CONECT C35 4 C30 H35 H35A H35B CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET XU5 63 HETNAM XU5 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy HETNAM 2 XU5 clopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-py HETNAM 3 XU5 rrolidine-2-carboxamide FORMUL XU5 C26 H28 Cl1 N3 O4 S1 RESIDUE XUA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP1 1 P CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT CA' 4SE2' HA1 HA2 HA3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' xxCONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT HA3 1 CA' END HET XUA 40 HETNAM XUA 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphat HETNAM 2 XUA e) FORMUL XUA C11 H16 N5 O6 P1 Se1 RESIDUE XUG 41 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT CA' 4SE2' HA'1 HA'2 HA'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET XUG 41 HETSYN XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE HETNAM XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHAT HETNAM 2 XUG E) FORMUL XUG C11 H16 N5 O7 P1 Se1 RESIDUE XUL 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XUL 20 HETNAM XUL D-XYLULOSE FORMUL XUL C5 H10 O5 RESIDUE XV1 31 CONECT CAA 3 CAB CAC CAF CONECT CAB 4 CAA CAD HAB HABA CONECT CAC 3 CAA CAE OAK CONECT CAD 3 CAB CAH CAL CONECT CAE 3 CAC NAG CAI CONECT CAF 3 CAA CAJ HAF CONECT NAG 2 CAE CAM CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAJ CAO CONECT CAJ 3 CAF CAI HAJ CONECT OAK 2 CAC HOAK CONECT CAL 3 CAD CAP FAS CONECT CAM 3 NAG CAQ HAM CONECT CAN 3 CAH CAR HAN CONECT CAO 3 CAI CAQ HAO CONECT CAP 3 CAL CAR HAP CONECT CAQ 3 CAM CAO HAQ CONECT CAR 3 CAN CAP HAR CONECT FAS 1 CAL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HOAK 1 OAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET XV1 31 HETNAM XV1 7-(2-fluorobenzyl)quinolin-8-ol FORMUL XV1 C16 H12 F1 N1 O1 RESIDUE XV6 92 CONECT O1 1 C1 CONECT O4 2 C4 HO41 CONECT O5 2 C5 HO51 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT C1 3 O1 N2 N7 CONECT C2 4 N2 C20 H21 H22 CONECT C3 4 N2 C4 C31 H31 CONECT C4 4 O4 C3 C5 H41 CONECT C5 4 O5 C4 C6 H51 CONECT C6 4 N7 C5 C61 H61 CONECT C7 4 N7 C70 H71 H72 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 H371 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H631 CONECT C64 3 C63 C65 H641 CONECT C65 3 C64 C66 H651 CONECT C66 3 C65 C67 H661 CONECT C67 3 C62 C66 H671 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT C26 3 C22 O26 N26 CONECT O26 1 C26 CONECT N26 3 C26 C27 HN26 CONECT N27 2 C27 C28 CONECT C27 3 N26 N27 S29 CONECT C28 3 N27 C29 H281 CONECT S29 2 C27 C29 CONECT C29 3 C28 S29 H291 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H711 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H731 CONECT C74 3 C73 C75 H741 CONECT C75 3 C70 C74 H751 CONECT C76 3 C72 O76 N76 CONECT O76 1 C76 CONECT N76 3 C76 C77 HN76 CONECT N77 2 C77 C78 CONECT C77 3 N76 N77 S79 CONECT C78 3 N77 C79 H781 CONECT S79 2 C77 C79 CONECT C79 3 C78 S79 H791 CONECT HO41 1 O4 CONECT HO51 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT HN26 1 N26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H711 1 C71 CONECT H731 1 C73 CONECT H741 1 C74 CONECT H751 1 C75 CONECT HN76 1 N76 CONECT H781 1 C78 CONECT H791 1 C79 END HET XV6 92 HETSYN XV6 XV638 HETNAM XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6- HETNAM 2 XV6 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE- HETNAM 3 XV6 1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE HETNAM 4 XV6 ] FORMUL XV6 C41 H38 N6 O5 S2 RESIDUE XVE 41 CONECT C91 4 CL C92 H911 H912 CONECT CL 1 C91 CONECT C1 4 C2 N3 C92 H1 CONECT C2 4 C1 C5 H21C H22C CONECT N3 3 C1 C6 H3 CONECT C92 3 C91 C1 O8 CONECT C5 3 C2 C9 C10 CONECT C6 3 N3 O11 O12 CONECT O8 1 C92 CONECT C9 3 C5 C14 H9 CONECT C10 3 C5 C15 H10 CONECT O11 2 C6 C16 CONECT O12 1 C6 CONECT C14 3 C9 C17 H14 CONECT C15 3 C10 C17 H15 CONECT C16 4 O11 C18 H161 H162 CONECT C17 3 C14 C15 H17 CONECT C18 3 C16 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C20 3 C18 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C21 C22 H23 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET XVE 41 HETNAM XVE PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL HETNAM 2 XVE ]CARBAMATE FORMUL XVE C18 H18 Cl1 N1 O3 RESIDUE XW1 31 CONECT C1 3 C17 O91 O92 CONECT N 3 CA HN H2 CONECT CA 4 N C13 C HA CONECT C13 4 CA C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C17 H15 H9 CONECT C17 4 C1 C15 H17 H111 CONECT C 3 CA O OXT CONECT O 1 C CONECT O91 1 C1 CONECT O92 2 C1 C93 CONECT C93 4 O92 C94 H93 H11 CONECT C94 4 C93 H94 H94A H141 CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H9 1 C15 CONECT H17 1 C17 CONECT H111 1 C17 CONECT H93 1 C93 CONECT H11 1 C93 CONECT H94 1 C94 CONECT H94A 1 C94 CONECT H141 1 C94 CONECT HXT 1 OXT END HET XW1 31 HETNAM XW1 (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid FORMUL XW1 C9 H17 N1 O4 RESIDUE XWG 67 CONECT CL1 1 C25 CONECT C25 3 CL1 C24 S1 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C20 H22 CONECT S1 2 C25 C20 CONECT C20 3 C22 S1 C17 CONECT C17 3 C20 C16 O10 CONECT C16 3 C17 C4 H16 CONECT O10 2 C17 N9 CONECT N9 2 O10 C4 CONECT C4 3 C16 N9 C1 CONECT C1 4 C4 N3 C2 H1 CONECT N3 3 C1 C7 C8 CONECT C7 4 N3 C14 C5 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 N3 C15 H82 H81 CONECT C5 4 C7 C2 C11 H5 CONECT C2 4 C1 C5 C6 H2 CONECT C6 3 C2 O13 N12 CONECT O13 1 C6 CONECT C11 3 C5 O18 N12 CONECT O18 1 C11 CONECT N12 3 C6 C11 C19 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C34 C31 C30 CONECT C34 4 N29 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT C31 4 N29 C33 H311 H312 CONECT C33 4 C31 C32 H331 H332 CONECT C32 4 C33 C30 H321 H322 CONECT C30 4 N29 C32 H301 H302 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 END HET XWG 67 HETNAM XWG (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OX HETNAM 2 XWG AZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-Y HETNAM 3 XWG L]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYR HETNAM 4 XWG ROLIZINE-1,3-DIONE FORMUL XWG C25 H32 Cl1 N4 O4 S1 1+ RESIDUE XX1 35 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C6 HZ CONECT C6 3 NZ C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 2 C8 C4 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HC2 1 C2 END HET XX1 35 HETNAM XX1 N~6~-7H-PURIN-6-YL-L-LYSINE FORMUL XX1 C11 H16 N6 O2 RESIDUE XX2 15 CONECT O11 1 N9 CONECT N9 3 O11 O10 C4 CONECT O10 1 N9 CONECT C4 3 N9 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 HO8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O7 CONECT O7 1 C1 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H6 1 C6 END HET XX2 15 HETNAM XX2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED FORMUL XX2 C6 H4 N1 O4 RESIDUE XX3 18 CONECT O8 2 C2 HO8 CONECT C2 4 O8 O12 C1 C3 CONECT O12 2 C2 O13 CONECT O13 2 O12 HO13 CONECT C1 3 C2 O7 C6 CONECT O7 1 C1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 N9 CONECT N9 3 C4 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT HO8 1 O8 CONECT HO13 1 O13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H31 1 C3 END HET XX3 18 HETNAM XX3 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3, HETNAM 2 XX3 5-DIENE FORMUL XX3 C6 H5 N1 O6 RESIDUE XX4 61 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C26 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C06 C08 C24 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 C10 C22 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C09 C21 N23 CONECT N23 2 C22 C24 CONECT C24 3 N07 N23 N25 CONECT N25 3 C24 H251 H252 CONECT C26 4 N02 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET XX4 61 HETNAM XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N HETNAM 2 XX4 -METHYLPROPANAMIDE FORMUL XX4 C25 H30 N4 O2 RESIDUE XX5 51 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO1 CONECT C4 4 C2 C5 N9 HC4 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 C8 HC6 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C8 4 C6 HC81 HC82 HC83 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 C14 H10 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C10 C15 H141 H142 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL24 C25 CONECT CL24 1 C23 CONECT C25 3 C23 C27 H25 CONECT C26 3 C21 C27 H26 CONECT C27 3 C25 C26 CL28 CONECT CL28 1 C27 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O3 END HET XX5 51 HETSYN XX5 MLN-4760 HETNAM XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZ HETNAM 2 XX5 OL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID FORMUL XX5 C19 H23 Cl2 N3 O4 RESIDUE XX6 48 CONECT O4 2 C19 H4 CONECT C19 4 O4 C18 H191 H192 CONECT C18 4 C19 C20 N H18 CONECT C20 4 C18 O3 H201 H202 CONECT O3 2 C20 H3 CONECT N 3 C18 C17 H CONECT C17 4 N C16 H171 H172 CONECT C16 4 C17 O2 C15 H16 CONECT O2 2 C16 H2 CONECT C15 4 C16 O1 H151 H152 CONECT O1 2 C15 C10 CONECT C10 3 O1 C5 C9 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 C11 C8 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C8 H14 CONECT C8 3 C7 C14 C9 CONECT C9 3 C10 C8 H9 CONECT H4 1 O4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 N CONECT H3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET XX6 48 HETSYN XX6 (R)-DIHYDROXY-PHENANTHRENOLOL HETNAM XX6 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PRO HETNAM 2 XX6 PANE-1,3-DIOL FORMUL XX6 C20 H23 N1 O4 RESIDUE XX7 48 CONECT O4 2 C19 H4 CONECT C19 4 O4 C18 H191 H192 CONECT C18 4 C19 C20 N H18 CONECT C20 4 C18 O3 H201 H202 CONECT O3 2 C20 H3 CONECT N 3 C18 C17 H CONECT C17 4 N C16 H171 H172 CONECT O2 2 C16 H2 CONECT C15 4 O1 C16 H151 H152 CONECT O1 2 C15 C10 CONECT C10 3 O1 C5 C9 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 C11 C8 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C8 H14 CONECT C8 3 C7 C14 C9 CONECT C9 3 C10 C8 H9 CONECT C16 4 C17 O2 C15 H16 CONECT H4 1 O4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 N CONECT H3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET XX7 48 HETNAM XX7 2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PRO HETNAM 2 XX7 PANE-1,3-DIOL FORMUL XX7 C20 H23 N1 O4 RESIDUE XXA 34 CONECT C 3 O CA OXT CONECT N 3 CA CN H1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CE 3 CZ CD2 HE CONECT CH 3 CT CZ HH CONECT CN 4 N HN HNA H8 CONECT CT 3 CH HT HTA CONECT CZ 3 CE CH HZ CONECT CD1 4 CG2 HD1 HD1A HD1B CONECT CD2 4 CE CG2 HD2 HD2A CONECT OG1 2 CB HOG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT OXT 2 C HXT CONECT H1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HE 1 CE CONECT HH 1 CH CONECT HN 1 CN CONECT HNA 1 CN CONECT H8 1 CN CONECT HT 1 CT CONECT HTA 1 CT CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET XXA 34 HETNAM XXA 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1 HETNAM 2 XXA -yl]-L-xylonic acid FORMUL XXA C11 H19 N1 O3 RESIDUE XXB 24 CONECT C1 3 O1 C2 O2 CONECT N1 3 C2 N2 C5 CONECT O1 1 C1 CONECT C2 3 C1 N1 C3 CONECT N2 2 N1 C4 CONECT O2 2 C1 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N2 C3 H4 CONECT C5 4 N1 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET XXB 24 HETNAM XXB 1-butyl-1H-pyrazole-5-carboxylic acid FORMUL XXB C8 H12 N2 O2 RESIDUE XXD 20 CONECT O1 2 C11 HO1 CONECT O5 2 C10 HO5 CONECT O7 2 C13 HO7 CONECT C10 4 O5 C15 H10 H10A CONECT C11 4 O1 C13 H11 H11A CONECT C13 4 O7 C11 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET XXD 20 HETNAM XXD (2S)-pentane-1,2,5-triol FORMUL XXD C5 H12 O3 RESIDUE XXG 19 CONECT O7 1 C1 CONECT C1 3 O7 C2 C6 CONECT C2 4 C1 O13 O8 C3 CONECT O13 2 C2 HO13 CONECT O8 2 C2 HO8 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 S9 CONECT S9 4 C4 O12 O10 O11 CONECT O12 1 S9 CONECT O10 2 S9 HO10 CONECT O11 1 S9 CONECT HO13 1 O13 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT HO10 1 O10 CONECT H3 1 C3 CONECT H6 1 C6 END HET XXG 19 HETSYN XXG 1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene HETNAM XXG 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid FORMUL XXG C6 H6 O6 S1 RESIDUE XXH 16 CONECT O3 1 C5 CONECT C4 3 C5 C6 C3 CONECT C5 3 O3 C4 H1 CONECT C6 3 C4 C7 H2 CONECT N1 3 C1 O1 O2 CONECT C7 3 C6 C1 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 N1 C7 C2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C3 CONECT H5 1 C2 END HET XXH 16 HETNAM XXH 4-nitrobenzaldehyde FORMUL XXH C7 H5 N1 O3 RESIDUE XXP 18 CONECT O8 1 N7 CONECT N7 3 O8 O9 C5 CONECT O9 1 N7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O10 H6 CONECT O10 2 C6 HO10 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O11 C1 CONECT O11 1 C2 CONECT C1 3 C2 O12 O13 CONECT O12 1 C1 CONECT O13 2 C1 HO13 CONECT H6 1 C6 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO13 1 O13 END HET XXP 18 HETNAM XXP 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID FORMUL XXP C6 H5 N1 O6 RESIDUE XXX 48 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C5 C9 H4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 N1 C7 H6 CONECT N1 3 C6 HN11 HN12 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N2 C9 H8 CONECT N2 3 C8 HN21 HN22 CONECT C9 4 C4 C8 O5 H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H10 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H11 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 HN31 HN32 CONECT C13 4 C11 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C10 C14 N4 H15 CONECT N4 3 C15 HN41 HN42 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET XXX 48 HETSYN XXX NEOMYCIN A, NEAMINE HETNAM XXX (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DI HETNAM 2 XXX HYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDR HETNAM 3 XXX O-2H-PYRAN-3,4-DIOL FORMUL XXX C12 H26 N4 O6 RESIDUE XXY 37 CONECT C1 3 N2 N3 CA1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 OXT O3 CONECT OXT 2 C3 HOXT CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HND1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT O3 1 C3 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HOXT 1 OXT CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HND1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET XXY 37 HETSYN XXY CHROMOPHORE THR-HIS-GLY HETNAM XXY 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4 HETNAM 2 XXY -(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate FORMUL XXY C12 H16 N5 O4 1- RESIDUE XXZ 49 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C1 H4 CONECT C1 3 C4 C6 H1 CONECT C6 3 C1 C7 N1 CONECT C7 3 C2 C6 CG CONECT CG 3 C7 N20 N21 CONECT N20 2 CG C5 CONECT N21 3 CG H211 H212 CONECT N1 3 C6 C5 HN1 CONECT C5 4 N20 N1 C10 C14 CONECT C10 4 C5 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C5 C13 H141 H142 CONECT C15 3 N12 O16 CZ CONECT O16 1 C15 CONECT C18 3 CD2 CZ H18 CONECT NH 3 CB HNH1 HNH2 CONECT CB 4 NH C8 HB1 HB2 CONECT C8 3 CB CD1 CD2 CONECT CD1 3 C8 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 C18 C8 HD2 CONECT CZ 3 C15 C18 CE1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H211 1 N21 CONECT H212 1 N21 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET XXZ 49 HETSYN XXZ AR-C120011 HETNAM XXZ 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDI HETNAM 2 XXZ NE-4,2'-QUINAZOLIN]-4'-AMINE FORMUL XXZ C20 H22 F1 N5 O1 RESIDUE XY2 36 CONECT C1 3 C2 N8 C21 CONECT C2 3 C1 C3 N5 CONECT C3 3 C2 N7 C4 CONECT C19 4 C17 H191 H192 H193 CONECT C17 3 C19 O18 N15 CONECT O18 1 C17 CONECT N15 3 C17 C16 C14 CONECT C16 4 N15 H161 H162 H163 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N11 H131 H132 CONECT N11 3 C13 C12 C4 CONECT C12 4 N11 H121 H122 H123 CONECT N5 2 C2 O6 CONECT O6 2 N5 N7 CONECT N7 2 C3 O6 CONECT N8 3 C1 O10 O9 CONECT O10 1 N8 CONECT O9 1 N8 CONECT C21 3 C1 C20 H21 CONECT C20 3 C21 C4 H20 CONECT C4 3 C3 N11 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H21 1 C21 CONECT H20 1 C20 END HET XY2 36 HETNAM XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZ HETNAM 2 XY2 OL-4-YL)ETHYLENEDIAMINE FORMUL XY2 C12 H15 N5 O4 RESIDUE XY3 72 CONECT N1 2 C84 C1 CONECT N3 3 C20 C21 C24 CONECT C4 2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N2 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C19 CONECT C20 4 N3 C16 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 N4 H22 H22A CONECT C24 4 N3 C23 H24 H24A CONECT C26 4 N82 H26 H26A H26B CONECT C81 3 O2 C84 N5 CONECT O2 1 C81 CONECT N82 3 C26 C84 C2 CONECT C84 3 N1 C81 N82 CONECT C1 3 N1 C2 H1 CONECT C2 3 N82 C1 C3 CONECT C3 2 C4 C2 CONECT C9 3 C8 C10 C12 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 C9 O1 N2 CONECT O1 1 C12 CONECT N2 3 C13 C12 HN2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C17 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT C23 4 C24 N4 H23 H23A CONECT C25 4 N4 C27 H25 H25A CONECT N4 3 C22 C23 C25 CONECT N5 3 C81 HN5 HN5A CONECT C27 4 C25 O3 H27 H27A CONECT O3 2 C27 HO3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO3 1 O3 END HET XY3 72 HETNAM XY3 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3- HETNAM 2 XY3 (trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethyn HETNAM 3 XY3 yl]-1-methyl-1H-imidazole-2-carboxamide FORMUL XY3 C29 H31 F3 N6 O3 RESIDUE XYA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 HN61 HN62 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET XYA 32 HETSYN XYA 9-BETA-D-XYLOFURANOSYL-ADENINE HETNAM XYA 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAH HETNAM 2 XYA YDRO-FURAN-3,4-DIOL FORMUL XYA C10 H13 N5 O4 RESIDUE XYD 20 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 H1N H2N CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C2 H91 H92 H93 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1N 1 N CONECT H2N 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET XYD 20 HETSYN XYD 2,5-XYLIDINE HETNAM XYD 2,5-DIMETHYLANILINE FORMUL XYD C8 H11 N1 RESIDUE XYF 19 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 F5 O5 H5 CONECT F5 1 C5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT O1 1 C1 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET XYF 19 HETNAM XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE FORMUL XYF C5 H8 F1 O5 1- RESIDUE XYG 34 CONECT N 2 CA1 HN2 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT CA1 3 N CB1 C1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET XYG 34 HETSYN XYG CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY) HETNAM XYG [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 XYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL XYG C14 H13 N3 O4 RESIDUE XYH 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 OH2 C3 H21 CONECT OH2 2 C2 HO2 CONECT C3 4 C2 OH3 C4 H31 CONECT OH3 2 C3 HO3 CONECT C4 4 C3 OH4 C5 H41 CONECT OH4 2 C4 HO4 CONECT C5 3 C4 OH5 N6 CONECT OH5 1 C5 CONECT N6 3 C5 OH6 HN6 CONECT OH6 2 N6 HO6 CONECT H21 1 C2 CONECT HO2 1 OH2 CONECT H31 1 C3 CONECT HO3 1 OH3 CONECT H41 1 C4 CONECT HO4 1 OH4 CONECT HN6 1 N6 CONECT HO6 1 OH6 END HET XYH 21 HETNAM XYH XYLAROHYDROXAMATE FORMUL XYH C5 H8 N1 O7 1- RESIDUE XYL 22 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XYL 22 HETNAM XYL D-XYLITOL FORMUL XYL C5 H12 O5 RESIDUE XYM 17 CONECT OAA 2 CAI HOAA CONECT OAB 1 CAJ CONECT OAC 1 CAI CONECT OAD 2 CAJ HOAD CONECT OAE 2 CAK HOAE CONECT CAF 3 SAH CAK HAF CONECT CAG 4 SAH CAI HAG HAGA CONECT SAH 2 CAF CAG CONECT CAI 3 OAA OAC CAG CONECT CAJ 3 OAB OAD CAK CONECT CAK 3 OAE CAF CAJ CONECT HOAA 1 OAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET XYM 17 HETSYN XYM (2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid HETNAM XYM (2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic HETNAM 2 XYM acid FORMUL XYM C5 H6 O5 S1 RESIDUE XYN 17 CONECT OBA 1 CBI CONECT OBB 1 CBJ CONECT OBC 1 CBK CONECT OBD 2 CBI HOBD CONECT OBE 2 CBJ HOBE CONECT CBF 4 SBH CBI HBF HBFA CONECT CBG 4 SBH CBK HBG HBGA CONECT SBH 2 CBF CBG CONECT CBI 3 OBA OBD CBF CONECT CBJ 3 OBB OBE CBK CONECT CBK 3 OBC CBG CBJ CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG END HET XYN 17 HETSYN XYN 3-(carboxymethylthio)-2-oxopropanoic acid HETNAM XYN 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid FORMUL XYN C5 H6 O5 S1 RESIDUE XYP 20 CONECT O4A 2 C1B HO4A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT HO4A 1 O4A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B END HET XYP 20 HETNAM XYP BETA-D-XYLOPYRANOSE FORMUL XYP C5 H10 O5 RESIDUE XYQ 64 CONECT O5 1 CH CONECT CH 3 O5 CH3 OH CONECT CH3 4 CH HH31 HH32 HH33 CONECT OH 2 CH C1N CONECT C1N 4 OH C2N O4N H1N CONECT C2N 4 C1N C3N O2N H2N CONECT C3N 4 C2N O3N C4N H3N CONECT O3N 2 C3N HO3N CONECT O2N 2 C2N HO2N CONECT O4N 2 C1N C4N CONECT C4N 4 C3N O4N C5N H4N CONECT C5N 4 C4N O5N H5N1 H5N2 CONECT O5N 2 C5N PN CONECT PN 4 O5N ON2 ON1 ON3 CONECT ON2 2 PN HON2 CONECT ON1 1 PN CONECT ON3 2 PN PA CONECT PA 4 ON3 OA2 O5A OA1 CONECT OA2 2 PA HOA2 CONECT O5A 2 PA C5A CONECT C5A 4 O5A C4A H5A1 H5A2 CONECT C4A 4 C5A O4A C3A H4A CONECT O4A 2 C4A C1A CONECT C1A 4 O4A N9 C2A H1A CONECT N9 3 C1A C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C4A C2A O3A H3A CONECT O3A 2 C3A HO3A CONECT O2A 2 C2A HO2A CONECT OA1 1 PA CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H1N 1 C1N CONECT H2N 1 C2N CONECT H3N 1 C3N CONECT HO3N 1 O3N CONECT HO2N 1 O2N CONECT H4N 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N xxCONECT HON2 1 ON2 xxCONECT HOA2 1 OA2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A 1 C4A CONECT H1A 1 C1A CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT HO2A 1 O2A END HET XYQ 64 HETSYN XYQ ACETYL-RIBOSYL-ADP HETNAM XYQ (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO HETNAM 2 XYQ -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO HETNAM 3 XYQ XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH HETNAM 4 XYQ YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE FORMUL XYQ C17 H25 N5 O15 P2 RESIDUE XYS 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET XYS 20 HETNAM XYS XYLOPYRANOSE FORMUL XYS C5 H10 O5 RESIDUE XYZ 20 CONECT C4 4 O C3 C5 H4 CONECT O 2 C4 C1 CONECT C1 4 O C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 H5 CONECT O1 2 C1 HO1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5 1 O5 CONECT HO1 1 O1 END HET XYZ 20 HETNAM XYZ BETA-D-XYLOFURANOSE FORMUL XYZ C5 H10 O5 RESIDUE XZ2 43 CONECT CL 1 CAU CONECT CAA 4 NAY HAA HAAA HAAB CONECT CAB 4 NAY HAB HABA HABB CONECT OAC 1 CAP CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT OAF 2 CAQ HOAF CONECT OAG 2 CAS HOAG CONECT FAH 1 CAR CONECT CAJ 3 CAK CAR HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAQ CAW HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 CAT NAZ HAN HANA CONECT CAO 4 CAV NAZ HAO HAOA CONECT CAP 3 OAC CAX NAZ CONECT CAQ 3 OAF CAL CAS CONECT CAR 3 FAH CAJ CAU CONECT CAS 3 OAG CAQ CAX CONECT CAT 3 CAK CAM CAN CONECT CAU 3 CL CAM CAR CONECT CAV 3 CAO CAW CAX CONECT CAW 3 CAL CAV SBA CONECT CAX 3 CAP CAS CAV CONECT NAY 3 CAA CAB SBA CONECT NAZ 3 CAN CAO CAP CONECT SBA 4 OAD OAE CAW NAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET XZ2 43 HETNAM XZ2 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl- HETNAM 2 XZ2 1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide FORMUL XZ2 C17 H16 Cl1 F1 N2 O5 S1 RESIDUE XZN 65 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT O02 2 CAX C01 CONECT CAC 4 CAM NBH HAC1 HAC2 CONECT NAD 1 CAG CONECT CL1 1 CAY CONECT CL2 1 CAI CONECT CAG 2 NAD CBA CONECT CAH 3 NAT CBA HAH CONECT CAK 3 CBD CBF HAK CONECT CAL 3 CBC CBG HAL CONECT CAM 4 CAC CAN HAM1 HAM2 CONECT CAN 4 CAM OAW HAN1 HAN2 CONECT CAO 4 NBI HAO1 HAO2 HAO3 CONECT CAQ 4 CAS NBH HAQ1 HAQ2 CONECT CAP 4 CAR NBH HAP1 HAP2 CONECT CAS 4 CAQ NBI HAS1 HAS2 CONECT CAR 4 CAP NBI HAR1 HAR2 CONECT NAT 2 CAH CBF CONECT NAU 3 CBB CBE HAU CONECT OAV 2 CAA CBC CONECT OAW 2 CAN CBD CONECT CAX 3 O02 CAY CAI CONECT CAY 3 CL1 CAX CAJ CONECT CAZ 3 CBB CAI HAZ CONECT CBA 3 CAG CAH CBE CONECT CBB 3 NAU CAZ CAJ CONECT CBC 3 CAL OAV CBD CONECT CBD 3 CAK OAW CBC CONECT CBE 3 NAU CBA CBG CONECT CBF 3 CAK NAT CBG CONECT CBG 3 CAL CBE CBF CONECT NBH 3 CAC CAQ CAP CONECT CAJ 3 CAY CBB HAJ CONECT NBI 3 CAO CAS CAR CONECT C01 4 O02 H011 H012 H013 CONECT CAI 3 CL2 CAX CAZ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 NAU CONECT HAJ 1 CAJ CONECT HAZ 1 CAZ END HET XZN 65 HETSYN XZN BOSUTINIB ISOFORM 1 HETNAM XZN 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3- HETNAM 2 XZN (4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRIL HETNAM 3 XZN E FORMUL XZN C26 H29 Cl2 N5 O3 RESIDUE XZZ 21 CONECT C5 3 C6 C4A H5 CONECT CL 1 C6 CONECT C6 3 C5 CL C7 CONECT C7 3 C6 C8 O7 CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT O2 1 C2 CONECT O1 2 C2 C8A CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5 C4 C8A CONECT C8A 3 O1 C4A C8 CONECT C8 3 C7 C8A H8 CONECT O7 2 C7 H7 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 O7 END HET XZZ 21 HETNAM XZZ 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one FORMUL XZZ C10 H7 Cl1 O3 RESIDUE Y 53 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N6 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET Y 53 HETNAM Y 2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE FORMUL Y C18 H22 N5 O7 P1 RESIDUE Y00 45 CONECT O3 2 C16 H3 CONECT C16 3 O3 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C12 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 N1 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N1 3 C9 C8 H1 CONECT C8 4 N1 C1 H81C H82C CONECT C1 4 C8 C2 H11C H12C CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 O1 C5 CONECT O1 2 C6 HB CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 HA CONECT H3 1 O3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H7 1 C7 CONECT HA 1 C3 CONECT HB 1 O1 CONECT H2 1 O2 CONECT H4 1 C4 END HET Y00 45 HETNAM Y00 DOBUTAMINE FORMUL Y00 C18 H23 N1 O3 RESIDUE Y01 85 CONECT CAA 4 CBA HAA1 HAA2 HAA3 CONECT CBA 4 CAA CAB CAN HBA CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAN 4 CBA CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAO HAJ1 HAJ2 CONECT CAO 4 CAJ CBB HAO1 HAO2 CONECT CBB 4 CAO CAC CBE HBB CONECT CAC 4 CBB HAC1 HAC2 HAC3 CONECT CBE 4 CBB CAP CBI HBE CONECT CAP 4 CBE CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBG HAQ1 HAQ2 CONECT CBG 4 CAQ CBI CBD HBG CONECT CBI 4 CBE CBG CAE CAU CONECT CAE 4 CBI HAE1 HAE2 HAE3 CONECT CAU 4 CBI CAS HAU1 HAU2 CONECT CAS 4 CAU CBF HAS1 HAS2 CONECT CBF 4 CAS CBD CBH HBF CONECT CBD 4 CBG CBF CAK HBD CONECT CAK 4 CBD CAI HAK1 HAK2 CONECT CAI 3 CAK CAZ HAI CONECT CAZ 3 CAI CAV CBH CONECT CAV 4 CAZ CBC HAV1 HAV2 CONECT CBH 4 CBF CAZ CAD CAT CONECT CAD 4 CBH HAD1 HAD2 HAD3 CONECT CAT 4 CBH CAR HAT1 HAT2 CONECT CAR 4 CAT CBC HAR1 HAR2 CONECT CBC 4 CAV CAR OAW HBC CONECT OAW 2 CBC CAY CONECT CAY 3 OAW OAG CAM CONECT OAG 1 CAY CONECT CAM 4 CAY CAL HAM1 HAM2 CONECT CAL 4 CAM CAX HAL1 HAL2 CONECT CAX 3 CAL OAH OAF CONECT OAH 2 CAX HAH CONECT OAF 1 CAX CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBA 1 CBA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBE 1 CBE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBG 1 CBG CONECT HBD 1 CBD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBF 1 CBF CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI 1 CAI CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBC 1 CBC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAH 1 OAH END HET Y01 85 HETNAM Y01 CHOLESTEROL HEMISUCCINATE FORMUL Y01 C31 H50 O4 RESIDUE Y02 67 CONECT N 3 C11 C19 HN CONECT O1 2 C04 HO1 CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 2 C07 C21 CONECT O6 2 C20 C22 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O5 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N O4 C07 CONECT C19 4 N C20 H19 H19A CONECT C20 4 O6 C19 H20 H20A CONECT C21 4 O5 H21 H21A H21B CONECT C22 3 O6 C23 C27 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C29 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 C30 CONECT C28 4 C23 H28 H28A H28B CONECT C29 4 C25 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT HN 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET Y02 67 HETNAM Y02 (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethy HETNAM 2 Y02 l-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide FORMUL Y02 C23 H37 N1 O6 RESIDUE Y03 35 CONECT OAS 2 PAR H1 CONECT PAR 4 OAS OAU OAT CAM CONECT OAU 1 PAR CONECT OAT 2 PAR H2 CONECT CAM 3 PAR CAN CAL CONECT CAN 3 CAM CAO H3 CONECT CAO 3 CAN CAP H4 CONECT CAP 3 CAO CAQ H5 CONECT CAQ 3 CAP CAL H6 CONECT CAL 3 CAM CAQ OAK CONECT OAK 2 CAL CAA CONECT CAA 4 OAK CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CL1 CAH CONECT CL1 1 CAG CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CL2 CAJ CONECT CL2 1 CAI CONECT CAJ 3 CAE CAI H12 CONECT H1 1 OAS CONECT H2 1 OAT CONECT H3 1 CAN CONECT H4 1 CAO CONECT H5 1 CAP CONECT H6 1 CAQ CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAJ END HET Y03 35 HETNAM Y03 (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph HETNAM 2 Y03 osphonic acid FORMUL Y03 C14 H12 Cl2 N1 O5 P1 RESIDUE Y04 35 CONECT OAC 1 PAV CONECT PAV 4 OAC OAD OAB CAU CONECT OAD 2 PAV H1 CONECT OAB 2 PAV H2 CONECT CAU 3 PAV CAM CAT CONECT CAM 3 CAU CAI H3 CONECT CAI 3 CAM CAH H4 CONECT CAH 3 CAI CAL H5 CONECT CAL 3 CAH CAT H6 CONECT CAT 3 CAU CAL OAP CONECT OAP 2 CAT CAN CONECT CAN 4 OAP CAQ H7 H8 CONECT CAQ 3 CAN OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS H9 CONECT CAS 3 NAO CAR CAK CONECT CAR 3 CAS CL1 CAJ CONECT CL1 1 CAR CONECT CAJ 3 CAR CAF H10 CONECT CAF 3 CAJ CAG H11 CONECT CAG 3 CAF CAK H12 CONECT CAK 3 CAS CAG H13 CONECT H1 1 OAD CONECT H2 1 OAB CONECT H3 1 CAM CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 NAO CONECT H10 1 CAJ CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAK END HET Y04 35 HETNAM Y04 (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosph HETNAM 2 Y04 onic acid FORMUL Y04 C14 H13 Cl1 N1 O5 P1 RESIDUE Y06 35 CONECT OAS 2 PAR H1 CONECT PAR 4 OAS OAU OAT CAM CONECT OAU 1 PAR CONECT OAT 2 PAR H2 CONECT CAM 3 PAR CAN CAL CONECT CAN 3 CAM CAO H3 CONECT CAO 3 CAN CAP H4 CONECT CAP 3 CAO CAQ H5 CONECT CAQ 3 CAP CAL H6 CONECT CAL 3 CAM CAQ OAK CONECT OAK 2 CAL CAA CONECT CAA 4 OAK CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CL1 CAH CONECT CL1 1 CAG CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CAJ H12 CONECT CAJ 3 CAE CAI H13 CONECT H1 1 OAS CONECT H2 1 OAT CONECT H3 1 CAN CONECT H4 1 CAO CONECT H5 1 CAP CONECT H6 1 CAQ CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ END HET Y06 35 HETNAM Y06 (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosph HETNAM 2 Y06 onic acid FORMUL Y06 C14 H13 Cl1 N1 O5 P1 RESIDUE Y07 38 CONECT OAI 1 PAG CONECT PAG 4 OAI OAJ OAH CAC CONECT OAJ 2 PAG H1 CONECT OAH 2 PAG H2 CONECT CAC 3 PAG CAD CAB CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAF H4 CONECT CAF 3 CAE CAA H5 CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAC CAA OAK CONECT OAK 2 CAB CAL CONECT CAL 4 OAK CAM H7 H8 CONECT CAM 3 CAL OAO NAN CONECT OAO 1 CAM CONECT NAN 3 CAM CAP H9 CONECT CAP 3 NAN CAU CAT CONECT CAU 3 CAP CAQ H10 CONECT CAQ 3 CAU CAW CAR CONECT CAW 4 CAQ FAY FAZ FAX CONECT FAY 1 CAW CONECT FAZ 1 CAW CONECT FAX 1 CAW CONECT CAR 3 CAQ CAS H11 CONECT CAS 3 CAR CAT H12 CONECT CAT 3 CAP CAS CL1 CONECT CL1 1 CAT CONECT H1 1 OAJ CONECT H2 1 OAH CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAA CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 NAN CONECT H10 1 CAU CONECT H11 1 CAR CONECT H12 1 CAS END HET Y07 38 HETNAM Y07 [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo HETNAM 2 Y07 ethoxy)phenyl]phosphonic acid FORMUL Y07 C15 H12 Cl1 F3 N1 O5 P1 RESIDUE Y08 68 CONECT N1 3 C11 C12 HN1 CONECT O1 2 C04 HO1 CONECT N2 3 C16 C17 C18 CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 1 C18 CONECT O6 2 C07 C22 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O6 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N1 O4 C07 CONECT C12 4 N1 C13 H12 H12A CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N2 C15 H16 H16A CONECT C17 4 N2 C13 H17 H17A CONECT C18 3 N2 O5 C19 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 4 O6 H22 H22A H22B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET Y08 68 HETNAM Y08 (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin HETNAM 2 Y08 -3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidany HETNAM 3 Y08 l)non-6-enamide FORMUL Y08 C22 H38 N2 O6 RESIDUE Y09 39 CONECT OAS 2 PAR H1 CONECT PAR 4 OAS OAU OAT CAM CONECT OAU 2 PAR H2 CONECT OAT 1 PAR CONECT CAM 3 PAR CAN CAL CONECT CAN 3 CAM CAO H4 CONECT CAO 3 CAN CAP H5 CONECT CAP 3 CAO CAQ H6 CONECT CAQ 3 CAP CAL H7 CONECT CAL 3 CAM CAQ OAK CONECT OAK 2 CAL CAA CONECT CAA 4 OAK CAB H8 H9 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H3 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAJ 3 CAE CAI H11 CONECT CAI 3 CAJ CAH H12 CONECT CAH 3 CAI CAG H13 CONECT CAG 3 CAF CAH OAV CONECT OAV 2 CAG CAW CONECT CAW 4 OAV H14 H15 H16 CONECT H1 1 OAS CONECT H2 1 OAU CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAP CONECT H7 1 CAQ CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAF CONECT H11 1 CAJ CONECT H12 1 CAI CONECT H13 1 CAH CONECT H14 1 CAW CONECT H15 1 CAW CONECT H16 1 CAW CONECT H3 1 NAC END HET Y09 39 HETNAM Y09 (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosp HETNAM 2 Y09 honic acid FORMUL Y09 C15 H16 N1 O6 P1 RESIDUE Y0X 88 CONECT S 4 O1 O2 O4 CAX CONECT O1 1 S CONECT O2 1 S CONECT O4 2 S HO4 CONECT CAA 4 OBG HAA HAAA HAAB CONECT CAB 4 OBH HAB HABA HABB CONECT NAC 3 CBI HNAC HNAA CONECT NAD 3 CBJ HNAD HNAB CONECT OAE 1 SCB CONECT OAF 1 SCB CONECT OAG 1 SCC CONECT OAH 1 SCC CONECT OAI 1 SCD CONECT OAJ 1 SCD CONECT OAK 2 CBM HOAK CONECT OAL 2 CBN HOAL CONECT OAM 2 SCB HOAM CONECT OAN 2 SCC HOAN CONECT OAO 2 SCD HOAO CONECT CAP 3 CAR CBK HAP CONECT CAQ 3 CAS CBL HAQ CONECT CAR 3 CAP OBG CBQ CONECT CAS 3 CAQ CBR HAS CONECT CAT 3 CAW CBO HAT CONECT CAU 3 CAY CBP HAU CONECT CAV 3 CAX CBU HAV CONECT CAW 3 CAT CBX HAW CONECT CAX 3 S CAV CBX CONECT CAY 3 CAU CBY HAY CONECT CAZ 3 CBK CBS HAZ CONECT CBA 3 CBL CBT HBA CONECT CBB 3 CBV CBW HBB CONECT NBC 2 NBE CBO CONECT NBD 2 NBF CBP CONECT NBE 2 NBC CBQ CONECT NBF 2 NBD CBR CONECT OBG 2 CAA CAR CONECT OBH 2 CAB CBT CONECT CBI 3 NAC CBU CBZ CONECT CBJ 3 NAD CBV CCA CONECT CBK 3 CAP CAZ CBL CONECT CBL 3 CAQ CBA CBK CONECT CBM 3 OAK CBO CBZ CONECT CBN 3 OAL CBP CCA CONECT CBO 3 CAT NBC CBM CONECT CBP 3 CAU NBD CBN CONECT CBQ 3 CAR NBE CBS CONECT CBR 3 CAS NBF CBT CONECT CBS 3 CAZ CBQ HBS CONECT CBT 3 CBA OBH CBR CONECT CBU 3 CAV CBI SCB CONECT CBV 3 CBB CBJ SCD CONECT CBW 3 CBB CBY SCC CONECT CBX 3 CAW CAX CBZ CONECT CBY 3 CAY CBW CCA CONECT CBZ 3 CBI CBM CBX CONECT CCA 3 CBJ CBN CBY CONECT SCB 4 OAE OAF OAM CBU CONECT SCC 4 OAG OAH OAN CBW CONECT SCD 4 OAI OAJ OAO CBV CONECT HO4 1 O4 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBS 1 CBS END HET Y0X 88 HETNAM Y0X 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2, HETNAM 2 Y0X 1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic HETNAM 3 Y0X acid) FORMUL Y0X C34 H28 N6 O16 S4 RESIDUE Y1 1 END HET Y1 1 HETNAM Y1 YTTRIUM ION FORMUL Y1 Y1 2+ RESIDUE Y10 58 CONECT N 3 C11 C12 HN CONECT O1 2 C04 HO1 CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 2 C07 C21 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O5 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N O4 C07 CONECT C12 4 N C13 C16 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 C20 CONECT C16 4 C12 C15 H16 H16A CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 O5 H21 H21A H21B CONECT HN 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET Y10 58 HETNAM Y10 (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy HETNAM 2 Y10 -8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide FORMUL Y10 C21 H31 N1 O5 RESIDUE Y11 64 CONECT C01 3 O06 N08 N09 CONECT C02 4 C03 N08 H021 H022 CONECT C03 4 C02 O07 H031 H032 CONECT C04 4 C05 O07 H041 H042 CONECT C05 4 C04 N08 H051 H052 CONECT O06 1 C01 CONECT O07 2 C03 C04 CONECT N08 3 C01 C02 C05 CONECT N09 3 C01 C10 HN09 CONECT C10 4 N09 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C29 HN20 CONECT C21 4 C22 C29 H211 H212 CONECT C22 4 C21 N25 H221 H222 CONECT C23 4 C24 N25 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT N25 3 C22 C23 C26 CONECT C26 4 N25 H261 H262 H263 CONECT C27 2 N28 C29 CONECT N28 1 C27 CONECT C29 4 N20 C21 C24 C27 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET Y11 64 HETNAM Y11 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cy HETNAM 2 Y11 clohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide FORMUL Y11 C21 H35 N5 O3 RESIDUE Y12 48 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O27 C11 CONECT O27 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 O23 C16 CONECT O23 2 C17 C24 CONECT C24 3 O23 O26 C25 CONECT O26 1 C24 CONECT C25 4 C24 H251 H252 H253 CONECT C16 3 C17 O19 C15 CONECT O19 2 C16 C20 CONECT C20 3 O19 O22 C21 CONECT O22 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H1 1 C1 END HET Y12 48 HETNAM Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1 HETNAM 2 Y12 ,2-PHENYLENE DIACETATE FORMUL Y12 C21 H21 N1 O5 RESIDUE Y13 39 CONECT C2 3 O16 C1 C3 CONECT O16 2 C2 H16 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 O27 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O19 C17 CONECT O19 2 C16 H19 CONECT C17 3 C16 O23 C18 CONECT O23 2 C17 H23 CONECT C18 3 C13 C17 H18 CONECT O27 1 C10 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H23 1 O23 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 END HET Y13 39 HETNAM Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHY HETNAM 2 Y13 L]ACRYLAMIDE FORMUL Y13 C17 H17 N1 O4 RESIDUE Y14 71 CONECT C01 3 O06 N08 N09 CONECT C02 4 C03 N08 H021 H022 CONECT C03 4 C02 O07 H031 H032 CONECT C04 4 C05 O07 H041 H042 CONECT C05 4 C04 N08 H051 H052 CONECT O06 1 C01 CONECT O07 2 C03 C04 CONECT N08 3 C01 C02 C05 CONECT N09 3 C01 C10 HN09 CONECT C10 4 N09 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C18 3 C10 O19 N23 CONECT O19 1 C18 CONECT C20 4 N24 C34 H201 H202 CONECT C21 4 C22 C34 H211 H212 CONECT C22 4 C21 N24 H221 H222 CONECT N23 3 C18 C34 HN23 CONECT N24 3 C20 C22 C25 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 2 N33 C34 CONECT N33 1 C32 CONECT C34 4 C20 C21 N23 C32 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN23 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET Y14 71 HETNAM Y14 N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino} HETNAM 2 Y14 -1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxami HETNAM 3 Y14 de FORMUL Y14 C26 H37 N5 O3 RESIDUE Y15 69 CONECT C01 3 O06 N08 N09 CONECT C02 4 C03 N08 H021 H022 CONECT C03 4 C02 O07 H031 H032 CONECT C04 4 C05 O07 H041 H042 CONECT C05 4 C04 N08 H051 H052 CONECT O06 1 C01 CONECT O07 2 C03 C04 CONECT N08 3 C01 C02 C05 CONECT N09 3 C01 C10 HN09 CONECT C10 4 N09 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C18 3 C10 O19 N22 CONECT O19 1 C18 CONECT C20 4 O23 C33 H201 H202 CONECT C21 4 C33 H211 H212 H213 CONECT N22 3 C18 C33 HN22 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 2 N32 C33 CONECT N32 1 C31 CONECT C33 4 C20 C21 N22 C31 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET Y15 69 HETNAM Y15 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]am HETNAM 2 Y15 ino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carbo HETNAM 3 Y15 xamide FORMUL Y15 C25 H36 N4 O4 RESIDUE Y16 48 CONECT N1 3 C11 C12 HN1 CONECT O1 2 C04 HO1 CONECT N2 3 C13 HN2 HN2A CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 1 C13 CONECT O6 2 C07 C14 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O6 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N1 O4 C07 CONECT C12 4 N1 C13 H12 H12A CONECT C13 3 N2 O5 C12 CONECT C14 4 O6 H14 H14A H14B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET Y16 48 HETNAM Y16 (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-me HETNAM 2 Y16 thoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide FORMUL Y16 C14 H26 N2 O6 RESIDUE Y19 43 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N7 CONECT C5 4 C4 C6 N13 H5 CONECT N13 3 C5 C14 H13 CONECT C14 3 N13 C15 O23 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT O23 1 C14 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HA CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HB CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HC CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 H12 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT HA 1 O9 CONECT H10 1 C10 CONECT HB 1 O10 CONECT H11 1 C11 CONECT HC 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12 1 O12 END HET Y19 43 HETNAM Y19 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-t HETNAM 2 Y19 etrahydropyrimidin-4-yl]amino}-D-ribitol FORMUL Y19 C12 H20 N4 O7 RESIDUE Y27 39 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 C41 H34 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C31 C33 H321 H322 CONECT C41 4 C34 C42 N43 H41 CONECT C42 4 C41 H421 H422 H423 CONECT N43 3 C41 H431 H432 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 END HET Y27 39 HETNAM Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECAR HETNAM 2 Y27 BOXAMIDE FORMUL Y27 C14 H21 N3 O1 RESIDUE Y28 42 CONECT CAD 3 CAF CAB HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAG HAH CONECT CAG 3 CAH CAE HAG CONECT CAE 3 CAG CAB HAE CONECT CAB 3 CAD CAE CAC CONECT CAC 4 CAB OH HAC1 HAC2 CONECT OH 2 CAC CZ CONECT CZ 3 OH CE2 CE1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA CAR H CONECT CAR 3 N OAW CAS CONECT OAW 1 CAR CONECT CAS 3 CAR OAY OAX CONECT OAY 2 CAS HAY CONECT OAX 1 CAS CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HAY 1 OAY END HET Y28 42 HETSYN Y28 (2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl) HETSYN 2 Y28 propanoic acid HETNAM Y28 O-benzyl-N-(carboxycarbonyl)-D-tyrosine FORMUL Y28 C18 H17 N1 O6 RESIDUE Y2B 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H29 CONECT N12 3 C11 C13 H27 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 C15 C21 H14 CONECT C15 4 C13 C14 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F23 C24 CONECT F23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H27 1 N12 CONECT H11 1 C11 CONECT H29 1 C11 END HET Y2B 57 HETNAM Y2B 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropy HETNAM 2 Y2B l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin- HETNAM 3 Y2B 2-amine FORMUL Y2B C22 H29 F1 N4 O1 RESIDUE Y2F 59 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C21 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C15 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 F25 C26 CONECT F25 1 C25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET Y2F 59 HETNAM Y2F 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]a HETNAM 2 Y2F mino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-a HETNAM 3 Y2F mine FORMUL Y2F C22 H31 F1 N4 O1 RESIDUE Y3 34 CONECT C1 3 C2 C6 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S19 CONECT C10 3 C5 C9 H10 CONECT S11 4 C3 O12 O13 O14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O14 2 S11 HO4 CONECT N15 3 C7 C16 HN5 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H181 H182 H183 CONECT S19 4 C9 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 HO2 CONECT O23 2 C1 HO3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO4 1 O14 CONECT HN5 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO2 1 O22 CONECT HO3 1 O23 END HET Y3 34 HETNAM Y3 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID FORMUL Y3 C12 H11 N1 O8 S2 RESIDUE Y30 69 CONECT OAE 1 CBA CONECT CBA 3 OAE OAG CBH CONECT OAG 2 CBA H1 CONECT CBH 3 CBA NAY CBI CONECT NAY 3 CBH CBJ H2 CONECT CBJ 3 NAY CAU CBK CONECT CAU 3 CBJ CBD H3 CONECT CBD 3 CAU CLI CAQ CONECT CLI 1 CBD CONECT CAQ 3 CBD CAT H4 CONECT CAT 3 CAQ CBK H5 CONECT CBK 3 CBJ CAT CBI CONECT CBI 3 CBH CBK CA CONECT CA 4 CBI C N H26 CONECT C 3 CA NAX O CONECT NAX 3 C CBN H6 CONECT CBN 4 NAX CAA CAC CAB CONECT CAA 4 CBN H7 H8 H9 CONECT CAC 4 CBN H10 H11 H12 CONECT CAB 4 CBN H13 H14 H15 CONECT O 1 C CONECT N 3 CA CAJ CAW CONECT CAJ 3 N OAD H27 CONECT OAD 1 CAJ CONECT CAW 4 N CBF H28 H29 CONECT CBF 3 CAW CAP CAO CONECT CAP 3 CBF CAS H16 CONECT CAS 3 CAP CBG H17 CONECT CAO 3 CBF CAR H18 CONECT CAR 3 CAO CBG H19 CONECT CBG 3 CAS CAR OAZ CONECT OAZ 2 CBG CAV CONECT CAV 4 OAZ CBE H20 H21 CONECT CBE 3 CAV CAM CAN CONECT CAM 3 CBE CAK H22 CONECT CAN 3 CBE CAL H23 CONECT CAL 3 CAN CBC H24 CONECT CBC 3 CAL CLH CAK CONECT CLH 1 CBC CONECT CAK 3 CAM CBC H25 CONECT H1 1 OAG CONECT H2 1 NAY CONECT H3 1 CAU CONECT H4 1 CAQ CONECT H5 1 CAT CONECT H6 1 NAX CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAP CONECT H17 1 CAS CONECT H18 1 CAO CONECT H19 1 CAR CONECT H20 1 CAV CONECT H21 1 CAV CONECT H22 1 CAM CONECT H23 1 CAN CONECT H24 1 CAL CONECT H25 1 CAK CONECT H26 1 CA CONECT H27 1 CAJ CONECT H28 1 CAW CONECT H29 1 CAW END HET Y30 69 HETNAM Y30 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy] HETNAM 2 Y30 benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2- HETNAM 3 Y30 carboxylic acid FORMUL Y30 C30 H29 Cl2 N3 O5 RESIDUE Y38 62 CONECT O15 1 S13 CONECT S13 4 O15 O14 N16 C10 CONECT O14 1 S13 CONECT N16 3 S13 C17 C24 CONECT C17 4 N16 C18 C21 H1 CONECT C18 4 C17 C19 C20 H2 CONECT C19 4 C18 H3 H4 H5 CONECT C20 4 C18 H6 H7 H8 CONECT C21 3 C17 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H9 CONECT C24 4 N16 C25 H10 H11 CONECT C25 4 C24 N26 H12 H13 CONECT N26 3 C25 C27 H14 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 3 C27 C34 C3B CONECT C34 3 C29 C31 H15 CONECT C31 3 C34 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C3B 3 C29 C33 H18 CONECT C33 3 C32 C3B H19 CONECT C10 3 S13 C11 C9 CONECT C11 3 C10 C12 H20 CONECT C12 3 C11 C7 H21 CONECT C7 3 C12 C8 C1 CONECT C8 3 C7 C9 H22 CONECT C9 3 C10 C8 H23 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H24 CONECT C3 3 C2 C4 H25 CONECT C4 3 C3 C5 H26 CONECT C5 3 C4 C6 H27 CONECT C6 3 C1 C5 H28 CONECT H1 1 C17 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 O23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 N26 CONECT H15 1 C34 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C3B CONECT H19 1 C33 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C2 CONECT H25 1 C3 CONECT H26 1 C4 CONECT H27 1 C5 CONECT H28 1 C6 END HET Y38 62 HETNAM Y38 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-v HETNAM 2 Y38 aline FORMUL Y38 C26 H28 N2 O5 S1 RESIDUE Y3A 57 CONECT C23 3 O41 O5 N31 CONECT O41 1 C23 CONECT O5 2 C23 C16 CONECT C16 4 O5 C20 H21 H22 CONECT C20 3 C16 C19 C21 CONECT C19 3 C20 C18 H25 CONECT C18 3 C19 C17 H24 CONECT C17 3 C18 C22 H23 CONECT C22 3 C17 C21 H27 CONECT C21 3 C20 C22 H26 CONECT N31 3 C23 C14 H20 CONECT C14 4 N31 C13 H18 H19 CONECT C13 3 C14 O31 N3 CONECT O31 1 C13 CONECT N3 3 C13 CA3 HN3 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT C4 4 O4 CA4 C15 H4 CONECT O4 2 C4 HO4 CONECT CA4 4 C4 N4 CB4 HA4 CONECT N4 3 C3 CA4 HN4 CONECT CB4 4 CA4 CG4 HB4 HB4A CONECT CG4 3 CB4 CD1 CD2 CONECT CD1 3 CG4 CE1 HD1 CONECT CD2 3 CG4 CE2 HD2 CONECT CE1 3 CD1 CZ4 HE1 CONECT CE2 3 CD2 CZ4 HE2 CONECT CZ4 3 CE1 CE2 HZ4 CONECT C15 4 C4 H15 H15A H15B CONECT H21 1 C16 CONECT H22 1 C16 CONECT H25 1 C19 CONECT H24 1 C18 CONECT H23 1 C17 CONECT H27 1 C22 CONECT H26 1 C21 CONECT H20 1 N31 CONECT H18 1 C14 CONECT H19 1 C14 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HO4 1 O4 CONECT HA4 1 CA4 CONECT HN4 1 N4 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ4 1 CZ4 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET Y3A 57 HETSYN Y3A Z-Gly-Gly-Phe-Chloromethyl ketone (bound form) HETNAM Y3A (phenylmethyl) N-[2-oxidanylidene-2-[[2-oxidanylidene-2 HETNAM 2 Y3A -[[(2S,3S)-3-oxidanyl-1-phenyl-butan-2-yl]amino]ethyl]a HETNAM 3 Y3A mino]ethyl]carbamate FORMUL Y3A C22 H27 N3 O5 RESIDUE Y46 42 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF SAH HAG CONECT SAH 4 NAG OAC OAQ CAI CONECT OAC 1 SAH CONECT OAQ 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS HAT CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAI CAS HAR CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAG 1 NAG CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAS 1 CAS END HET Y46 42 HETNAM Y46 N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMID HETNAM 2 Y46 IN-5-YL)BENZENESULFONAMIDE FORMUL Y46 C17 H16 N4 O4 S1 RESIDUE Y5H 59 CONECT CL1 1 C25 CONECT C25 3 CL1 C24 S1 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C20 H22 CONECT S1 2 C25 C20 CONECT C20 3 C22 S1 C17 CONECT C17 3 C20 N16 O10 CONECT N16 2 C17 C4 CONECT O10 2 C17 C9 CONECT C9 3 O10 C4 H9 CONECT C4 3 N16 C9 C1 CONECT C1 4 C4 N3 C2 H1 CONECT N3 3 C1 C7 C8 CONECT C7 4 N3 C14 C5 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 N3 C15 H82 H81 CONECT C5 4 C7 C2 C11 H5 CONECT C2 4 C1 C5 C6 H2 CONECT C6 3 C2 O13 N12 CONECT O13 1 C6 CONECT C11 3 C5 O18 N12 CONECT O18 1 C11 CONECT N12 3 C6 C11 C19 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET Y5H 59 HETNAM Y5H 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3 HETNAM 2 Y5H -OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR HETNAM 3 Y5H ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM FORMUL Y5H C22 H28 Cl1 N4 O3 S1 1+ RESIDUE Y8L 49 CONECT C17 4 C18 N16 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 N16 H211 H212 CONECT N16 3 C17 C21 C12 CONECT C12 3 N16 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 C14 C10 N7 CONECT N7 2 C9 C4 CONECT C4 3 N7 N5 N3 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 N5 C1 C15 CONECT C15 3 C6 S23 C26 CONECT S23 2 C15 C24 CONECT C24 3 S23 O28 N25 CONECT O28 1 C24 CONECT N25 3 C24 C29 C26 CONECT C29 4 N25 H291 H292 H293 CONECT C26 3 C15 N25 C27 CONECT C27 4 C26 H271 H272 H273 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET Y8L 49 HETNAM Y8L 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4- HETNAM 2 Y8L DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)- HETNAM 3 Y8L ONE FORMUL Y8L C19 H22 N6 O1 S1 RESIDUE YAK 59 CONECT F34 1 C11 CONECT C11 3 F34 C5 C6 CONECT C5 3 C11 C1 H5 CONECT C6 3 C11 C2 H6 CONECT C2 3 C6 C8 H2 CONECT C8 3 C2 C1 C23 CONECT C1 3 C5 C8 H1 CONECT C23 4 C8 N26 H23 H23A CONECT N26 3 C23 C21 C16 CONECT C21 4 N26 C19 C20 H21 CONECT C19 4 C21 C17 H19 H19A CONECT C17 4 C19 C18 H17 H17A CONECT C20 4 C21 C18 C14 H20 CONECT C18 4 C17 C20 H18 H18A CONECT C14 3 C20 O33 C13 CONECT O33 2 C14 HO33 CONECT C16 3 N26 O28 C13 CONECT O28 1 C16 CONECT C13 3 C14 C16 C15 CONECT C15 3 C13 N24 N25 CONECT N24 2 C15 C9 CONECT C9 3 N24 C3 C12 CONECT C3 3 C9 C4 H3 CONECT N25 3 C15 S35 HN25 CONECT S35 4 N25 O29 O30 C12 CONECT O29 1 S35 CONECT O30 1 S35 CONECT C12 3 C9 S35 C7 CONECT C7 3 C12 C10 H7 CONECT C10 3 C7 C4 N27 CONECT C4 3 C3 C10 H4 CONECT N27 3 C10 S36 HN27 CONECT S36 4 N27 O31 O32 C22 CONECT O31 1 S36 CONECT O32 1 S36 CONECT C22 4 S36 H22 H22A H22B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO33 1 O33 CONECT H3 1 C3 CONECT HN25 1 N25 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET YAK 59 HETNAM YAK N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a HETNAM 2 YAK ,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-d HETNAM 3 YAK ioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide FORMUL YAK C23 H23 F1 N4 O6 S2 RESIDUE YAM 55 CONECT C35 4 N30 H35 H35A H35B CONECT C34 4 S31 H34 H34A H34B CONECT N2 2 C7 C3 CONECT C7 3 N2 C6 H7 CONECT C6 3 C7 C8 C5 CONECT C13 3 C20 C17 C12 CONECT C20 3 C13 N30 N1 CONECT C21 3 C22 C15 N25 CONECT C8 4 C6 F29 F28 F27 CONECT C18 3 C19 C17 H18 CONECT C16 3 C11 C15 H16 CONECT C19 3 C18 N1 H19 CONECT O33 1 S31 CONECT S31 4 C34 O33 O32 N30 CONECT O32 1 S31 CONECT N30 3 C35 C20 S31 CONECT C17 3 C13 C18 H17 CONECT N1 2 C20 C19 CONECT C12 4 C13 N10 H12 H12A CONECT N10 3 C12 C5 HN10 CONECT C5 3 C6 N10 N4 CONECT F29 1 C8 CONECT F28 1 C8 CONECT F27 1 C8 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N9 CONECT N9 3 C3 C11 HN9 CONECT C11 3 C16 N9 C14 CONECT C14 3 C11 C22 H14 CONECT C22 3 C21 C14 C23 CONECT C23 4 C22 C24 H23 H23A CONECT C15 3 C21 C16 H15 CONECT N25 3 C21 C24 HN25 CONECT C24 3 C23 N25 O26 CONECT O26 1 C24 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN10 1 N10 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H15 1 C15 CONECT HN25 1 N25 END HET YAM 55 HETNAM YAM N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am HETNAM 2 YAM ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyr HETNAM 3 YAM idin-2-yl}methanesulfonamide FORMUL YAM C21 H20 F3 N7 O3 S1 RESIDUE YAN 12 CONECT CL1 1 CAG CONECT CAG 3 CL1 CAE CAH CONECT CAE 3 CAG CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAG CAF CL2 CONECT CL2 1 CAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF END HET YAN 12 HETNAM YAN 1,2-DICHLOROBENZENE FORMUL YAN C6 H4 Cl2 RESIDUE YAP 58 CONECT C 3 O CA O3P CONECT N 3 CA HN HNA CONECT O 1 C CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 C P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' xxCONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET YAP 58 HETNAM YAP 5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]o HETNAM 2 YAP xy}(hydroxy)phosphoryl]adenosine FORMUL YAP C19 H23 N6 O9 P1 RESIDUE YB 1 END HET YB 1 HETNAM YB YTTERBIUM (III) ION FORMUL YB Yb1 3+ RESIDUE YB2 1 END HET YB2 1 HETNAM YB2 YTTERBIUM (II) ION FORMUL YB2 Yb1 2+ RESIDUE YBH 68 CONECT O39 1 C31 CONECT C31 3 O39 C17 H31 CONECT C17 4 C31 C12 N4 H17 CONECT C12 4 C17 C6 H121 H122 CONECT C6 3 C12 O38 O36 CONECT O38 1 C6 CONECT O36 2 C6 H36 CONECT N4 3 C17 C18 HN4 CONECT C18 3 N4 O35 C8 CONECT O35 1 C18 CONECT C8 4 C18 C28 C11 H8 CONECT C28 3 C8 S41 C9 CONECT S41 2 C28 C7 CONECT C9 3 C28 C15 H9 CONECT C15 3 C9 C7 H15 CONECT C7 3 S41 C15 H7 CONECT C11 4 C8 C25 H111 H112 CONECT C25 4 C11 C13 H251 H252 CONECT C13 4 C25 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C33 HN3 CONECT C33 3 N3 O37 C16 CONECT O37 1 C33 CONECT C16 3 C33 C20 C24 CONECT C20 3 C16 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O34 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C23 H24 CONECT O34 2 C22 C26 CONECT C26 3 O34 C27 N2 CONECT C27 3 C26 N1 H27 CONECT N1 2 C27 C29 CONECT N2 2 C26 C30 CONECT C30 3 N2 C29 C5 CONECT C29 3 N1 C30 C10 CONECT C10 3 C29 C32 H10 CONECT C32 3 C10 C19 H32 CONECT C19 3 C32 C5 H19 CONECT C5 3 C30 C19 H5 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H36 1 O36 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H5 1 C5 END HET YBH 68 HETNAM YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIO HETNAM 2 YBH PHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID FORMUL YBH C29 H28 N4 O6 S1 RESIDUE YBN 51 CONECT C 4 O H HA HB CONECT N 3 C18 C19 HN CONECT O 2 C C1 CONECT S 2 C8 C9 CONECT C1 3 O C2 C21 CONECT O1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT O3 2 C15 C16 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 4 O1 C5 H6 H6A CONECT C7 3 O1 O2 C8 CONECT C8 3 S C7 C15 CONECT C9 3 S C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 O3 C8 C14 CONECT C16 4 O3 C17 C20 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N C17 H18 H18A CONECT C19 4 N C20 H19 H19A CONECT C20 4 C16 C19 H20 H20A CONECT C21 3 C1 C5 H21 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 END HET YBN 51 HETNAM YBN 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene- HETNAM 2 YBN 2-carboxylate FORMUL YBN C22 H23 N1 O4 S1 RESIDUE YBT 34 CONECT O1 3 Y1 C2 HO1 CONECT O2 3 Y1 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 3 Y1 C6 HO4 CONECT O5 3 Y1 C8 HO5 CONECT N1 4 Y1 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET YBT 34 HETNAM YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YT HETNAM 2 YBT TRIUM FORMUL YBT C8 H19 N1 O5 Y1 RESIDUE YBY 43 CONECT I18 1 C17 CONECT C17 3 I18 C16 C19 CONECT C16 3 C17 C15 H16 CONECT C19 3 C17 O20 C21 CONECT O20 2 C19 HO20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C15 H22 CONECT C15 3 C16 C22 C14 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C23 N12 H13 CONECT C23 3 C13 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 HO24 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O26 N10 CONECT O26 1 C11 CONECT N10 3 C11 C6 HN10 CONECT C6 4 N10 C7 C5 H6 CONECT C7 3 C6 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO24 1 O24 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 END HET YBY 43 HETSYN YBY (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl HETSYN 2 YBY )ureido)pentanedioic acid HETNAM YBY N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carb HETNAM 2 YBY amoyl}-L-glutamic acid FORMUL YBY C15 H17 I1 N2 O8 RESIDUE YC2 55 CONECT I24 1 C23 CONECT C23 3 I24 C22 C25 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C20 H26 CONECT C20 3 C21 C26 C19 CONECT C19 3 C20 O27 N18 CONECT O27 1 C19 CONECT N18 3 C19 C17 HN18 CONECT C17 4 N18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C28 N12 H13 CONECT C28 3 C13 O30 O29 CONECT O30 2 C28 HO30 CONECT O29 1 C28 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O31 N10 CONECT O31 1 C11 CONECT N10 3 C11 C6 HN10 CONECT C6 4 N10 C7 C5 H6 CONECT C7 3 C6 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN18 1 N18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO30 1 O30 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 END HET YC2 55 HETSYN YC2 (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido) HETSYN 2 YC2 pentanedioic acid HETNAM YC2 N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pen HETNAM 2 YC2 tyl]carbamoyl}-L-glutamic acid FORMUL YC2 C19 H24 I1 N3 O8 RESIDUE YCF 56 CONECT NAA 2 CAK HNAA CONECT NAB 3 CAK OBE HNAB CONECT NAC 3 NAD CAK HNAC CONECT NAD 2 NAC CAL CONECT NAE 3 CAQ CAT HNAE CONECT NAF 3 CAT CAU HNAF CONECT NAG 2 NAH CBA CONECT NAH 3 NAG CBC HNAH CONECT NAI 2 CBC OBF CONECT NAJ 3 CBC HNAJ HNAD CONECT CAK 3 NAA NAB NAC CONECT CAL 3 NAD CAM CAN CONECT CAM 4 CAL HAM HAMA HAMB CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 NAE CAP CAR CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAN CAR HAS CONECT CAT 3 NAE NAF OBD CONECT CAU 3 NAF CAV CAZ CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY CBA CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAU CAY HAZ CONECT CBA 3 NAG CAX CBB CONECT CBB 4 CBA HBB HBBA HBBB CONECT CBC 3 NAH NAI NAJ CONECT OBD 1 CAT CONECT OBE 2 NAB HOBE CONECT OBF 2 NAI HOBF CONECT HNAA 1 NAA CONECT HNAB 1 NAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAF 1 NAF CONECT HNAH 1 NAH CONECT HNAJ 1 NAJ CONECT HNAD 1 NAJ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOBE 1 OBE CONECT HOBF 1 OBF END HET YCF 56 HETNAM YCF (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarba HETNAM 2 YCF mimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}p HETNAM 3 YCF henyl)ethylidene]hydrazinecarboximidamide FORMUL YCF C19 H24 N10 O3 RESIDUE YCL 43 CONECT CL 1 CAP CONECT C1 3 O1 O2 CAK CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT NAA 3 CAU HNAA HNAB CONECT NAC 2 CAV HNAC CONECT OAE 1 CAU CONECT OAF 1 CAW CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAK HAI CONECT CAJ 3 CAH CAL HAJ CONECT CAK 3 C1 CAI CAX CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM NAR HAN HANA CONECT CAO 4 CAM CAZ HAO HAOA CONECT CAP 4 CL CAV HAP HAPA CONECT NAR 3 CAN CAV HAR CONECT NAS 3 CAW CAZ HNAS CONECT CAU 3 NAA OAE CAZ CONECT CAV 3 NAC CAP NAR CONECT CAW 3 OAF NAS CAX CONECT CAX 3 CAK CAL CAW CONECT CAZ 4 CAO NAS CAU HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HAZ 1 CAZ CONECT HO1 1 O1 CONECT HAR 1 NAR END HET YCL 43 HETSYN YCL o-Cl-amidine HETNAM YCL 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1 HETNAM 2 YCL -oxopentan-2-yl]carbamoyl}benzoic acid FORMUL YCL C15 H19 Cl1 N4 O4 RESIDUE YCM 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ1 NZ2 CONECT OZ1 1 CE CONECT NZ2 3 CE HZ21 HZ22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT HXT 1 OXT END HET YCM 21 HETSYN YCM CYSTEINE-S-ACETAMIDE HETNAM YCM S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE FORMUL YCM C5 H10 N2 O3 S1 RESIDUE YCN 32 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C8 HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT N3 3 C4 C5 HN3 CONECT C4 4 C3 N3 H4 H4A CONECT N4 3 C6 C7 HN4 CONECT C5 4 N3 C6 H5 H5A CONECT C6 4 N4 C5 H6 H6A CONECT C7 4 N4 C8 H7 H7A CONECT C8 4 N1 C7 H8 H8A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET YCN 32 HETSYN YCN Cyclen HETNAM YCN 1,4,7,10-tetraazacyclododecane FORMUL YCN C8 H20 N4 RESIDUE YCO 43 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 O14 CONECT C6 3 N1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O14 CONECT O14 2 C5 C13 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET YCO 43 HETNAM YCO 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 YCO -1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one FORMUL YCO C15 H16 N3 O8 P1 RESIDUE YCP 20 CONECT C 3 O CA OXT CONECT N 3 CA CE HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 N CD HE HEA CONECT CG 4 CB CD HG HGA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HXT 1 OXT END HET YCP 20 HETNAM YCP (2S)-piperidine-2-carboxylic acid FORMUL YCP C6 H11 N1 O2 RESIDUE YCU 53 CONECT S1 4 C2 N3 O17 O18 CONECT C2 3 S1 S4 C8 CONECT N3 3 S1 C5 H3 CONECT S4 2 C2 C10 CONECT C5 3 N3 N11 O20 CONECT C6 3 N9 N11 C15 CONECT C7 3 N9 N12 C16 CONECT C8 3 C2 C13 H8 CONECT N9 2 C6 C7 CONECT C10 3 S4 C13 C23 CONECT N11 3 C5 C6 H11 CONECT N12 3 C7 C14 H12 CONECT C13 3 C8 C10 C25 CONECT C14 3 N12 O21 N22 CONECT C15 3 C6 C19 H15 CONECT C16 3 C7 C19 H16 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 C15 C16 O24 CONECT O20 1 C5 CONECT O21 1 C14 CONECT N22 3 C14 C28 H22 CONECT C23 4 C10 C27 H231 H232 CONECT O24 2 C19 C29 CONECT C25 4 C13 H251 H252 H253 CONECT O26 2 C27 C30 CONECT C27 4 C23 O26 H271 H272 CONECT C28 4 N22 H281 H282 H283 CONECT C29 4 O24 H291 H292 H293 CONECT C30 4 O26 H301 H302 H303 CONECT H3 1 N3 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H15 1 C15 CONECT H12 1 N12 CONECT H16 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 N22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET YCU 53 HETSYN YCU RO5207315 HETNAM YCU 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3 HETNAM 2 YCU -[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA FORMUL YCU C17 H23 N5 O6 S2 RESIDUE YDI 44 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 N06 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C19 CONECT N06 3 C02 C07 H06 CONECT C07 3 N06 N08 O09 CONECT N08 3 C07 H081 H082 CONECT O09 1 C07 CONECT C10 3 C03 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT C14 4 N15 H141 H142 H143 CONECT N15 3 C14 C16 C2 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT C19 3 C05 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O1 CONECT C2 4 N15 H21C H22C H23C CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C17 C22 CONECT H06 1 N06 CONECT H04 1 C04 CONECT H081 1 N08 CONECT H082 1 N08 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 END HET YDI 44 HETNAM YDI 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHEN HETNAM 2 YDI E-3-CARBOXAMIDE FORMUL YDI C16 H20 N4 O3 S1 RESIDUE YDJ 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT F1 1 C5 CONECT C7 3 C3 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 C12 HA CONECT C12 4 N1 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 HB CONECT C16 4 C12 N2 H161 H162 CONECT N3 3 C9 C17 H3 CONECT C17 3 N3 O2 N4 CONECT O2 1 C17 CONECT N4 3 C17 H41N H42N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H3 1 N3 CONECT HA 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HB 1 N2 CONECT H41N 1 N4 CONECT H42N 1 N4 END HET YDJ 44 HETNAM YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thioph HETNAM 2 YDJ ene-2-carboxamide FORMUL YDJ C17 H19 F1 N4 O2 S1 RESIDUE YDK 44 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 N06 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C19 CONECT N06 3 C02 C07 H06 CONECT C07 3 N06 N08 O09 CONECT N08 3 C07 H081 H082 CONECT O09 1 C07 CONECT C10 3 C03 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C18 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 3 C05 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H06 1 N06 CONECT H04 1 C04 CONECT H081 1 N08 CONECT H082 1 N08 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET YDK 44 HETNAM YDK 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIO HETNAM 2 YDK PHENE-3-CARBOXAMIDE FORMUL YDK C17 H20 N4 O2 S1 RESIDUE YDP 78 CONECT N1 3 C8 HN1 HN1A CONECT C5 3 C6 C20 H5 CONECT C6 3 C5 C8 C2 CONECT C8 3 N1 C6 O2 CONECT C10 4 C35 H10 H10A H10B CONECT C20 3 C5 C27 H20 CONECT C24 4 N32 C25 C23 H24 CONECT C27 3 C20 C18 S9 CONECT C18 3 C27 C2 H18 CONECT C2 3 C6 C18 H2 CONECT S9 4 C27 O40 N32 O11 CONECT O40 1 S9 CONECT N32 3 C24 S9 C33 CONECT C33 4 N32 C34 H33 H33A CONECT C34 3 C33 C35 H34 CONECT C35 3 C10 C34 C11 CONECT C11 4 C35 H11 H11A H11B CONECT C25 4 C24 N22 H25 H25A CONECT N22 3 C25 C26 HN22 CONECT O11 1 S9 CONECT O2 1 C8 CONECT N2 3 C9 HN2 HN2A CONECT C3 3 C4 C19 H3 CONECT O3 1 C9 CONECT C7 3 C4 C21 H7 CONECT C4 3 C3 C7 C9 CONECT C9 3 N2 O3 C4 CONECT S10 4 O12 C28 N36 O41 CONECT C12 4 C39 H12 H12A H12B CONECT C13 4 C39 H13 H13A H13B CONECT O12 1 S10 CONECT C19 3 C3 C28 H19 CONECT C21 3 C7 C28 H21 CONECT C23 4 C24 C26 N36 H23 CONECT C26 4 N22 C23 H26 H26A CONECT C28 3 S10 C19 C21 CONECT N36 3 S10 C23 C37 CONECT C37 4 N36 C38 H37 H37A CONECT C38 3 C37 C39 H38 CONECT C39 3 C12 C13 C38 CONECT O41 1 S10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN22 1 N22 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 END HET YDP 78 HETNAM YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methy HETNAM 2 YDP l-but-2-enyl)-amino]-pyrrolidine FORMUL YDP C28 H37 N5 O6 S2 RESIDUE YDR 45 CONECT C1 4 C2 O5 SAK H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 OAB CAC OAL HAA CONECT OAB 2 CAA HOAB CONECT CAC 4 CAA OAD CAE HAC CONECT OAD 2 CAC HOAD CONECT CAE 4 CAC OAF CAG HAE CONECT OAF 2 CAE HOAF CONECT CAG 4 CAE OAH CAI HAG CONECT OAH 2 CAG HOAH CONECT CAI 4 CAG CAJ OAL HAI CONECT CAJ 4 CAI SAK HAJ HAJA CONECT SAK 2 C1 CAJ CONECT OAL 2 CAA CAI CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET YDR 45 HETNAM YDR 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose FORMUL YDR C12 H22 O10 S1 RESIDUE YE1 102 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A HC2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1' CONECT C1' 4 N9A C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O7A O8A O9A CONECT O7A 1 P3' CONECT O8A 2 P3' HAO8 CONECT O9A 2 P3' HAO9 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1A CONECT P1A 4 O5' O1A O2A O3A CONECT O1A 2 P1A HAO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HAO4 CONECT O5A 1 P2A CONECT O6A 2 P2A C12 CONECT C11 4 C12 C14 C13 C10 CONECT C12 4 O6A C11 H121 H122 CONECT C14 4 C11 H141 H142 H143 CONECT C13 4 C11 H131 H132 H133 CONECT C10 4 C11 O10 C9P H10 CONECT O10 2 C10 HO10 CONECT C9P 3 C10 O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HPN8 CONECT C7P 4 N8P C6P HC71 HC72 CONECT C6P 4 C7P C5P HC61 HC62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HPN4 CONECT C3P 4 N4P C2P HC31 HC32 CONECT C2P 4 C3P NAA HC21 HC22 CONECT OAD 1 CAB CONECT CAB 3 OAD NAA CAC CONECT NAA 3 C2P CAB HNAA CONECT CAC 4 CAB CAF HAC1 HAC2 CONECT CAF 3 CAC CAG CAE CONECT CAG 3 CAF CAH HAG CONECT CAE 3 CAF CAJ HAE CONECT CAJ 3 CAE OAL CAI CONECT OAL 2 CAJ HOAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI OAK CONECT OAK 2 CAH HOAK CONECT HC2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HC8 1 C8A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' xxCONECT HAO8 1 O8A xxCONECT HAO9 1 O9A CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT HAO1 1 O1A xxCONECT HAO4 1 O4A CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT HPN8 1 N8P CONECT HC71 1 C7P CONECT HC72 1 C7P CONECT HC61 1 C6P CONECT HC62 1 C6P CONECT HPN4 1 N4P CONECT HC31 1 C3P CONECT HC32 1 C3P CONECT HC21 1 C2P CONECT HC22 1 C2P CONECT HNAA 1 NAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAL 1 OAL CONECT HAI 1 CAI CONECT HOAK 1 OAK END HET YE1 102 HETNAM YE1 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 YE1 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2- HETNAM 3 YE1 {[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOP HETNAM 4 YE1 ROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROG HETNAM 5 YE1 EN DIPHOSPHATE FORMUL YE1 C29 H43 N8 O19 P3 RESIDUE YE6 25 CONECT CLAP 1 CAG CONECT CAG 3CLAP CAH CAF CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAF HAK CONECT CAF 3 CAG CAK CAD CONECT CAD 3 CAF OAN CAC CONECT OAN 2 CAD CAA CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 OAN CAB CAE CONECT CAE 3 CAA OAO NAL CONECT OAO 1 CAE CONECT NAL 3 CAE NAM H8 CONECT NAM 3 NAL HNAM H9 CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HNAM 1 NAM CONECT H8 1 NAL CONECT H9 1 NAM END HET YE6 25 HETNAM YE6 5-(2-chlorophenyl)furan-2-carbohydrazide FORMUL YE6 C11 H9 Cl1 N2 O2 RESIDUE YE7 27 CONECT CAK 3 NAM CAJ HAK CONECT NAM 3 CAK CAH CAG CONECT CAH 3 NAM CAI HAH CONECT CAI 3 CAH CAE HAI CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 NAM CAD NAN CONECT NAN 2 CAG CAJ CONECT CAJ 3 CAK NAN CAL CONECT CAL 3 CAJ OAQ NAO CONECT OAQ 1 CAL CONECT NAO 3 CAL NAP HNAO CONECT NAP 3 NAO HAP1 HAP2 CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HNAO 1 NAO CONECT HAP1 1 NAP CONECT HAP2 1 NAP END HET YE7 27 HETNAM YE7 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE FORMUL YE7 C12 H10 N4 O1 RESIDUE YEG 16 CONECT C01 4 C02 C05 H01 H01A CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 O06 H04 CONECT C05 4 C01 C04 H05 H05A CONECT O06 2 C04 HO06 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HO06 1 O06 END HET YEG 16 HETNAM YEG cyclopentanol FORMUL YEG C5 H10 O1 RESIDUE YEN 68 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H5 CONECT O3 1 P1 CONECT O4 2 P1 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 3 C8 O5 N2 CONECT O5 1 C9 CONECT C10 4 C8 C11 H11 H12 CONECT C11 3 C10 N1 O7 CONECT N1 3 C11 C12 H13 CONECT C12 4 N1 H14 H15 H16 CONECT O7 1 C11 CONECT N2 3 C9 C13 H17 CONECT C13 4 N2 C14 C15 H19 CONECT C14 3 C13 O8 N3 CONECT O8 1 C14 CONECT C15 4 C13 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 3 C16 O9 O10 CONECT O9 1 C17 CONECT O10 2 C17 H24 CONECT N3 3 C14 C18 H26 CONECT C18 4 N3 C19 C20 H28 CONECT C19 3 C18 O12 N5 CONECT O12 1 C19 CONECT C20 4 C18 C21 H29 H30 CONECT C21 3 C20 O13 N4 CONECT O13 1 C21 CONECT N4 3 C21 H31 H32 CONECT N5 3 C19 H34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O2 CONECT H6 1 O4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N2 CONECT H19 1 C13 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 O10 CONECT H26 1 N3 CONECT H28 1 C18 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 N4 CONECT H32 1 N4 CONECT H34 1 N5 CONECT H35 1 N5 END HET YEN 68 HETNAM YEN N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl HETNAM 2 YEN ]butanoyl}-L-alpha-glutamyl-L-aspartamide FORMUL YEN C21 H30 N5 O11 P1 RESIDUE YES 34 CONECT O1 2 C1 H15 CONECT C1 4 O1 C2 H1 H16 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 O3 H3 H17 CONECT O3 2 C3 H18 CONECT C4 4 C2 O4 H4 H4A CONECT O4 2 C4 HO4 CONECT C5 4 C2 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 HO7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 4 C8 O9 H9 H19 CONECT O9 2 C9 H20 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H15 1 O1 CONECT H16 1 C1 CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 C9 CONECT H20 1 O9 END HET YES 34 HETNAM YES 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-di HETNAM 2 YES ol FORMUL YES C9 H20 O5 RESIDUE YET 60 CONECT O31 1 C11 CONECT C11 3 O31 N27 C23 CONECT N27 3 C11 C20 C19 CONECT C20 4 N27 C16 H20 H20A CONECT C16 4 C20 C15 H16 H16A CONECT C19 4 N27 C15 H19 H19A CONECT C15 4 C16 C19 H15 H15A CONECT C23 4 C11 N26 H23 H23A CONECT N26 3 C23 C10 C18 CONECT C10 3 N26 O30 C21 CONECT O30 1 C10 CONECT C18 4 N26 C14 H18 H18A CONECT C14 4 C18 C13 H14 H14A CONECT C13 4 C14 C17 H13 H13A CONECT C17 4 C13 C21 H17 H17A CONECT C21 4 C10 C17 N29 H21 CONECT N29 3 C21 C12 HN29 CONECT C12 3 N29 N25 N28 CONECT N25 3 C12 C1 HN25 CONECT C1 2 N25 N24 CONECT N24 1 C1 CONECT N28 2 C12 C7 CONECT C7 3 N28 C2 C4 CONECT C2 3 C7 C3 H2 CONECT C4 3 C7 C6 H4 CONECT C6 3 C4 C8 C5 CONECT C8 3 C6 C3 O32 CONECT C3 3 C2 C8 H3 CONECT O32 2 C8 C9 CONECT C9 3 O32 C22 C5 CONECT C22 4 C9 H22 H22A H22B CONECT C5 3 C6 C9 H5 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT HN29 1 N29 CONECT HN25 1 N25 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H5 1 C5 END HET YET 60 HETNAM YET 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1- HETNAM 2 YET (2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine FORMUL YET C23 H28 N6 O3 RESIDUE YEX 32 CONECT C1 3 C2 C5 H1 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C2 3 C1 C3 H2 CONECT C19 3 C6 C18 H19 CONECT C5 3 C1 N4 H5 CONECT C6 3 C7 C19 C3 CONECT C9 3 C8 C18 C10 CONECT C18 3 C19 C9 N17 CONECT C3 3 C2 C6 N4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C9 C11 C20 CONECT C12 3 C11 N13 N17 CONECT C15 3 N14 N17 O16 CONECT C20 4 C10 H201 H202 H203 CONECT N13 2 C12 N14 CONECT N4 3 C5 C3 H4 CONECT N14 3 C15 N13 H14 CONECT N17 3 C18 C12 C15 CONECT O16 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H4 1 N4 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 N14 END HET YEX 32 HETNAM YEX 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOL HETNAM 2 YEX IN-1(2H)-ONE FORMUL YEX C15 H12 N4 O1 RESIDUE YF1 18 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 N1 N3 CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 3 C4 N2 N3 CONECT N2 3 C6 HN21 HN22 CONECT N3 2 C2 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET YF1 18 HETNAM YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE FORMUL YF1 C6 H9 N3 RESIDUE YF3 30 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT C4 4 N3 CM4 C2 H4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT S1 2 C2 HS1 CONECT C2 4 C4 S1 H21 H22 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HS1 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 END HET YF3 30 HETNAM YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPAN HETNAM 2 YF3 E-1-THIOL FORMUL YF3 C9 H16 N4 S1 RESIDUE YF4 29 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4 4 CM4 N3 H41 H42 CONECT N3 3 C7' C4 C2 CONECT C2 4 N3 H21 H22 H23 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET YF4 29 HETNAM YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRI HETNAM 2 YF4 MIDIN-4-AMINE FORMUL YF4 C9 H16 N4 RESIDUE YFB 62 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAV 3 CAB CAC CAH CONECT CAC 4 CAV HAC1 HAC2 HAC3 CONECT CAH 3 CAV CAP HAH CONECT CAP 4 CAH CAR HAP1 HAP2 CONECT CAR 4 CAP CAW HAR1 HAR2 CONECT CAW 3 CAR CAD CAI CONECT CAD 4 CAW HAD1 HAD2 HAD3 CONECT CAI 3 CAW CAQ HAI CONECT CAQ 4 CAI CBC HAQ1 HAQ2 CONECT CBC 3 CAQ CBB CAZ CONECT CBB 3 CBC CAO OAU CONECT CAO 3 CBB CBA HAO CONECT OAU 2 CBB CAA CONECT CAA 4 OAU HAA1 HAA2 HAA3 CONECT CAZ 3 CBC OAG CBD CONECT OAG 2 CAZ HAG CONECT CBD 3 CAZ CAX CBA CONECT CAX 3 CBD OAF OAE CONECT OAF 2 CAX HAF CONECT OAE 1 CAX CONECT CBA 3 CAO CBD CAT CONECT CAT 4 CBA CAS HAT1 HAT2 CONECT CAS 4 CAT CAY HAS1 HAS2 CONECT CAY 3 CAS CAM CAN CONECT CAM 3 CAY CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CAY CAL HAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 OAG CONECT HAF 1 OAF CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL END HET YFB 62 HETNAM YFB AMORFRUTIN B FORMUL YFB C26 H32 O4 RESIDUE YFD 48 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAL HAJ1 HAJ2 CONECT CAL 4 CAJ CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAS HAN1 HAN2 CONECT CAS 3 CAN CAV CAI CONECT CAV 3 CAS CAQ CAR CONECT CAQ 3 CAV OAF OAE CONECT OAF 2 CAQ HAF CONECT OAE 1 CAQ CONECT CAR 3 CAV OAG CAU CONECT OAG 2 CAR HAG CONECT CAI 3 CAS CAT HAI CONECT CAT 3 CAI OAO CAU CONECT OAO 2 CAT CAB CONECT CAB 4 OAO HAB1 HAB2 HAB3 CONECT CAU 3 CAR CAT CAK CONECT CAK 4 CAU CAH HAK1 HAK2 CONECT CAH 3 CAK CAP HAH CONECT CAP 3 CAH CAD CAC CONECT CAD 4 CAP HAD1 HAD2 HAD3 CONECT CAC 4 CAP HAC1 HAC2 HAC3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAI 1 CAI CONECT HAF 1 OAF CONECT HAG 1 OAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET YFD 48 HETNAM YFD AMORFRUTIN 2 FORMUL YFD C18 H26 O4 RESIDUE YFE 49 CONECT CAB 4 CAR HAB1 HAB2 HAB3 CONECT CAR 3 CAB CAC CAG CONECT CAC 4 CAR HAC1 HAC2 HAC3 CONECT CAG 3 CAR CAN HAG CONECT CAN 4 CAG CAX HAN1 HAN2 CONECT CAX 3 CAN CAW CAU CONECT CAW 3 CAX CAM OAQ CONECT CAM 3 CAW CAV HAM CONECT OAQ 2 CAW CAA CONECT CAA 4 OAQ HAA1 HAA2 HAA3 CONECT CAU 3 CAX OAF CAY CONECT OAF 2 CAU HAF CONECT CAY 3 CAU CAS CAV CONECT CAS 3 CAY OAE OAD CONECT OAE 2 CAS HAE CONECT OAD 1 CAS CONECT CAV 3 CAM CAY CAP CONECT CAP 4 CAV CAO HAP1 HAP2 CONECT CAO 4 CAP CAT HAO1 HAO2 CONECT CAT 3 CAO CAK CAL CONECT CAK 3 CAT CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAT CAJ HAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAG 1 CAG CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 OAF CONECT HAE 1 OAE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET YFE 49 HETNAM YFE Amorfrutin 1 FORMUL YFE C21 H24 O4 RESIDUE YFF 43 CONECT F 1 CAP CONECT C1 3 O1 O2 CAK CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT NAA 3 CAU HNAA HNAB CONECT NAC 2 CAV HNAC CONECT OAE 1 CAU CONECT OAF 1 CAW CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAK HAI CONECT CAJ 3 CAH CAL HAJ CONECT CAK 3 C1 CAI CAX CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM NAR HAN HANA CONECT CAO 4 CAM CAZ HAO HAOA CONECT CAP 4 F CAV HAP HAPA CONECT NAR 3 CAN CAV HNAR CONECT NAS 3 CAW CAZ HNAS CONECT CAU 3 NAA OAE CAZ CONECT CAV 3 NAC CAP NAR CONECT CAW 3 OAF NAS CAX CONECT CAX 3 CAK CAL CAW CONECT CAZ 4 CAO NAS CAU HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HAZ 1 CAZ CONECT HO1 1 O1 CONECT HNAR 1 NAR END HET YFF 43 HETSYN YFF o-F-amidine HETNAM YFF 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1 HETNAM 2 YFF -oxopentan-2-yl]carbamoyl}benzoic acid FORMUL YFF C15 H19 F1 N4 O4 RESIDUE YG 69 CONECT N1 3 C2 C6 C12 CONECT N2 2 C2 C11 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C10 4 C11 H101 H102 H103 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 H191 H192 H193 CONECT N20 3 C15 C21 HN2 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H241 H242 H243 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN2 1 N20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 END HET YG 69 HETSYN YG Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9 HETSYN 2 YG -DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9- HETSYN 3 YG OXO-METHYL ESTER HETNAM YG WYBUTOSINE FORMUL YG C21 H29 N6 O12 P1 RESIDUE YH 4 CONECT Y 1 O1 CONECT O1 3 Y H1 H2 CONECT H1 1 O1 CONECT H2 1 O1 END HET YH 4 HETNAM YH YTTRIUM ION, 1 WATER COORDINATED FORMUL YH H2 O1 Y1 2+ RESIDUE YHO 20 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 C5 H1 CONECT N1 3 C1 HN1 HN1A CONECT C5 4 C1 C4 H5 H5A CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 END HET YHO 20 HETNAM YHO (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol FORMUL YHO C5 H11 N1 O3 RESIDUE YI0 33 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 H341 H342 H343 CONECT CL 1 C24 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET YI0 33 HETNAM YI0 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]B HETNAM 2 YI0 ENZENE-1,3-DIOL FORMUL YI0 C15 H11 Cl1 N2 O3 S1 RESIDUE YI1 37 CONECT FAG 1 CAE CONECT CAE 4 FAG FAF PAB CAH CONECT FAF 1 CAE CONECT PAB 4 CAE OAC OAA OAD CONECT OAC 1 PAB CONECT OAA 2 PAB HAA CONECT OAD 2 PAB HAD CONECT CAH 3 CAE CAJ CAI CONECT CAJ 3 CAH CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAI CAN CONECT CAI 3 CAH CAM HAI CONECT CAN 3 CAM CAQ CAO CONECT CAQ 3 CAN CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAP CAT CONECT CAP 3 CAS CAO HAP CONECT CAO 3 CAN CAP HAO CONECT CAT 4 CAS OAU HAT1 HAT2 CONECT OAU 2 CAT NAV CONECT NAV 4 OAU HAV1 HAV2 HAV3 xxCONECT HAA 1 OAA xxCONECT HAD 1 OAD CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 NAV CONECT HAV2 1 NAV CONECT HAV3 1 NAV END HET YI1 37 HETNAM YI1 [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYA HETNAM 2 YI1 ZANIUM FORMUL YI1 C14 H15 F2 N1 O4 P1 1+ RESIDUE YI2 77 CONECT C12 4 C13 C11 H1 H2 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C08 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 3 C15 C17 H6 CONECT C21 4 C20 H8 H9 H10 CONECT C23 4 C24 S22 H11 H12 CONECT C24 4 C23 C27 C26 O03 CONECT C29 4 C27 H13 H14 H15 CONECT C27 4 C24 C29 H16 H17 CONECT C26 4 C24 C28 H18 H19 CONECT C28 4 C26 H20 H21 H22 CONECT O03 2 C24 H23 CONECT S22 2 C23 C20 CONECT C20 4 C21 S22 C17 H24 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H26 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C08 H31 H32 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H33 CONECT C06 3 C07 C05 H34 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H35 H36 CONECT C01 4 C10 O01 C02 H37 CONECT O01 2 C01 H38 CONECT C04 4 C05 C03 H39 H40 CONECT C03 4 C04 O02 C02 H41 CONECT O02 2 C03 H42 CONECT C02 3 C01 C03 C30 CONECT C30 3 C02 C31 H43 CONECT C31 4 C30 O04 H44 H45 CONECT O04 2 C31 H46 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O03 CONECT H24 1 C20 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C09 CONECT H33 1 C07 CONECT H34 1 C06 CONECT H35 1 C10 CONECT H36 1 C10 CONECT H37 1 C01 CONECT H38 1 O01 CONECT H39 1 C04 CONECT H40 1 C04 CONECT H41 1 C03 CONECT H42 1 O02 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C31 CONECT H46 1 O04 END HET YI2 77 HETNAM YI2 (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su HETNAM 2 YI2 lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5, HETNAM 3 YI2 7,16-triene-1,3-diol FORMUL YI2 C28 H44 O4 S1 RESIDUE YI3 85 CONECT O03 2 C25 H1 CONECT C25 4 O03 C26 C27 C24 CONECT C26 4 C25 H2 H3 H4 CONECT C27 4 C25 H5 H6 H7 CONECT C24 4 C25 C23 H8 H9 CONECT C23 4 C24 C22 H10 H11 CONECT C22 4 C23 C20 H12 H13 CONECT C20 4 C22 C21 C17 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C17 4 C20 C16 C13 H18 CONECT C16 4 C17 C15 H19 H20 CONECT C15 4 C16 C14 H21 H22 CONECT C14 4 C15 C13 C08 H23 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H24 H25 H26 CONECT C12 4 C13 C11 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C28 C08 H31 CONECT C28 4 C09 C29 H32 H33 CONECT C29 4 C28 C30 H34 H35 CONECT C30 4 C29 C31 H36 H37 CONECT C31 4 C30 H38 H39 H40 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H41 CONECT C06 3 C07 C05 H42 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H43 H44 CONECT C04 4 C05 C03 H45 H46 CONECT C03 4 C04 O02 C02 H47 CONECT O02 2 C03 H48 CONECT C02 4 C03 C01 H49 H50 CONECT C01 4 C10 C02 O01 H51 CONECT O01 2 C01 H52 CONECT H1 1 O03 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C17 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C30 CONECT H37 1 C30 CONECT H38 1 C31 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C07 CONECT H42 1 C06 CONECT H43 1 C10 CONECT H44 1 C10 CONECT H45 1 C04 CONECT H46 1 C04 CONECT H47 1 C03 CONECT H48 1 O02 CONECT H49 1 C02 CONECT H50 1 C02 CONECT H51 1 C01 CONECT H52 1 O01 END HET YI3 85 HETNAM YI3 (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-me HETNAM 2 YI3 thylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol FORMUL YI3 C30 H52 O3 RESIDUE YI4 85 CONECT O03 2 C25 H1 CONECT C25 4 O03 C26 C27 C24 CONECT C26 4 C25 H2 H3 H4 CONECT C27 4 C25 H5 H6 H7 CONECT C24 4 C25 C23 H8 H9 CONECT C23 4 C24 C22 H10 H11 CONECT C22 4 C23 C20 H12 H13 CONECT C20 4 C22 C21 C17 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C17 4 C20 C16 C13 H18 CONECT C16 4 C17 C15 H19 H20 CONECT C15 4 C16 C14 H21 H22 CONECT C14 4 C15 C13 C08 H23 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H24 H25 H26 CONECT C12 4 C13 C11 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C28 C08 H31 CONECT C28 4 C09 C29 H32 H33 CONECT C29 3 C28 C30 H35 CONECT C30 3 C29 H36 H37 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H39 CONECT C06 3 C07 C05 H40 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H41 H42 CONECT C01 4 C10 O01 C02 H43 CONECT O01 2 C01 H44 CONECT C04 4 C05 C03 H45 H46 CONECT C03 4 C04 O02 C02 H47 CONECT O02 2 C03 H48 CONECT C02 3 C01 C03 C32 CONECT C32 3 C02 C33 H49 CONECT C33 4 C32 O04 H50 H51 CONECT O04 2 C33 H52 CONECT H1 1 O03 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C17 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H35 1 C29 CONECT H36 1 C30 CONECT H37 1 C30 CONECT H39 1 C07 CONECT H40 1 C06 CONECT H41 1 C10 CONECT H42 1 C10 CONECT H43 1 C01 CONECT H44 1 O01 CONECT H45 1 C04 CONECT H46 1 C04 CONECT H47 1 C03 CONECT H48 1 O02 CONECT H49 1 C32 CONECT H50 1 C33 CONECT H51 1 C33 CONECT H52 1 O04 END HET YI4 85 HETNAM YI4 (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-1 HETNAM 2 YI4 7-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-y HETNAM 3 YI4 l)-9,10-secoestra-5,7-diene-1,3-diol FORMUL YI4 C31 H50 O4 RESIDUE YI5 37 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 OAN CONECT C14 3 C13 C15 O33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 H341 H342 H343 CONECT CL 1 C24 CONECT CAB 4 OAN HAB1 HAB2 HAB3 CONECT OAN 2 C13 CAB CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET YI5 37 HETNAM YI5 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4- HETNAM 2 YI5 YL]BENZENE-1,3-DIOL FORMUL YI5 C16 H13 Cl1 N2 O4 S1 RESIDUE YIN 47 CONECT C1 3 C2 C6 C10 CONECT N1 3 N4 C10 C11 CONECT O1 2 C7 C17 CONECT BR1 1 C4 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C11 HN2 CONECT BR2 1 C23 CONECT C3 3 C2 C4 H3 CONECT N3 2 C11 C12 CONECT C4 3 BR1 C3 C5 CONECT N4 2 N1 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 C9 C20 H7 CONECT C8 3 N2 N4 H8 CONECT C9 3 C7 C10 C12 CONECT C10 4 C1 N1 C9 H10 CONECT C11 3 N1 N2 N3 CONECT C12 3 N3 C9 C18 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 O1 C16 C18 CONECT C18 3 C12 C13 C17 CONECT C19 3 C20 C24 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 BR2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN2 1 N2 CONECT H10 1 C10 END HET YIN 47 HETSYN YIN chromenotriazolopyrimidine 1 HETNAM YIN (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno HETNAM 2 YIN [4,3-d][1,2,4]triazolo[1,5-a]pyrimidine FORMUL YIN C24 H16 Br2 N4 O1 RESIDUE YIO 24 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S1 2 C1 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HO6 1 O6 CONECT HS1 1 S1 END HET YIO 24 HETNAM YIO (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4 HETNAM 2 YIO ,5-TRIOL FORMUL YIO C6 H12 O5 S1 RESIDUE YIQ 47 CONECT CAU 3 CAV CAT HAU CONECT CAV 3 CAU NAG CAW CONECT NAG 3 CAV CAZ HAG CONECT CAZ 3 NAG CBA HAZ CONECT CBA 3 CAZ CAW HBA CONECT CAW 3 CAV CBA CAX CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAT HAY CONECT CAT 3 CAU CAY NAF CONECT NAF 3 CAT CAS HAF CONECT CAS 3 NAF OBB CAQ CONECT OBB 1 CAS CONECT CAQ 3 CAS NAE CAR CONECT NAE 3 CAQ CAN HAE CONECT CAR 3 CAQ CAO HAR CONECT CAO 3 CAR CAP CAN CONECT CAP 3 CAO CAK HAP CONECT CAN 3 NAE CAO CAM CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAP CAL CAI CONECT CAI 3 CAK CAJ NAD CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT NAD 2 CAI NAC CONECT NAC 3 NAD CAH HAC CONECT CAH 3 NAC NAB NAA CONECT NAB 3 CAH HAB1 HAB2 CONECT NAA 2 CAH HAA CONECT HAU 1 CAU CONECT HAG 1 NAG CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAF 1 NAF CONECT HAE 1 NAE CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAA 1 NAA CONECT HAC 1 NAC END HET YIQ 47 HETNAM YIQ (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6 HETNAM 2 YIQ -YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL YIQ C20 H19 N7 O1 RESIDUE YIR 49 CONECT NAA 3 CAM OBB OBC CONECT NAB 3 CAL CAO HNAB CONECT NAC 3 CAP CAQ HNAC CONECT NAD 2 NAE CAZ CONECT NAE 3 NAD CBA HAE CONECT NAF 3 CBA H1AF H2AF CONECT NAG 2 CBA HAG CONECT CAH 3 CAI CAM HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL CAN CONECT CAL 3 NAB CAK CAM CONECT CAM 3 NAA CAH CAL CONECT CAN 3 CAK CAO HAN CONECT CAO 3 NAB CAN CAP CONECT CAP 3 NAC CAO OBD CONECT CAQ 3 NAC CAR CAV CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAW CONECT CAT 3 CAS CAU CAZ CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAQ CAU HAV CONECT CAW 4 CAS CAX H1AW H2AW CONECT CAX 4 CAW CAY H1AX H2AX CONECT CAY 4 CAX CAZ H1AY H2AY CONECT CAZ 3 NAD CAT CAY CONECT CBA 3 NAE NAF NAG CONECT OBB 1 NAA CONECT OBC 1 NAA CONECT OBD 1 CAP CONECT HNAB 1 NAB CONECT HNAC 1 NAC CONECT H1AF 1 NAF CONECT H2AF 1 NAF CONECT HAG 1 NAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT HAE 1 NAE END HET YIR 49 HETNAM YIR (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRON HETNAM 2 YIR APHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE FORMUL YIR C20 H19 N7 O3 RESIDUE YIS 82 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT C5 3 C2 C6 N40 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N39 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 S19 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 C38 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 N37 CONECT N24 2 C23 N25 CONECT N25 2 N24 C26 CONECT C26 3 N25 C27 N37 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 S33 CONECT S33 2 C32 C34 CONECT C34 4 S33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT N37 3 C23 C26 C38 CONECT C38 3 C20 N37 H38 CONECT N39 3 C7 N40 C41 CONECT N40 2 C5 N39 CONECT C41 3 N39 C42 C48 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 O45 C46 CONECT O45 2 C44 H45 CONECT C46 3 C44 CL C48 CONECT CL 1 C46 CONECT C48 3 C41 C46 H48 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H38 1 C38 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H42 1 C42 CONECT H48 1 C48 CONECT H43 1 C43 CONECT H45 1 O45 END HET YIS 82 HETNAM YIS 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol HETNAM 2 YIS -5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1, HETNAM 3 YIS 2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea FORMUL YIS C35 H34 Cl1 N7 O3 S2 RESIDUE YIT 53 CONECT NAA 3 CAI CAM HAA CONECT CAI 3 NAA CAH CAJ CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG OBB CAK CONECT OBB 2 CAL CAO CONECT CAO 4 OBB HAO1 HAO2 HAO3 CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAI CAK CAN CONECT CAN 3 CAJ CAM HAN CONECT CAM 3 NAA CAN CAP CONECT CAP 3 CAM OBC NAB CONECT OBC 1 CAP CONECT NAB 3 CAP CAQ HAB CONECT CAQ 3 NAB CAV CAR CONECT CAV 3 CAQ CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAU CAS CAW CONECT CAW 3 CAT CAX NAC CONECT CAX 4 CAW CAZ HAX1 HAX2 CONECT CAZ 4 CAX CBA HAZ1 HAZ2 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT NAC 2 CAW NAD CONECT NAD 3 NAC CAY HAD CONECT CAY 3 NAD NAF NAE CONECT NAF 2 CAY HAF CONECT NAE 3 CAY HAE1 HAE2 CONECT HAA 1 NAA CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAF 1 NAF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAN 1 CAN CONECT HAB 1 NAB CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAD 1 NAD CONECT HAE1 1 NAE CONECT HAE2 1 NAE END HET YIT 53 HETNAM YIT N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-m HETNAM 2 YIT ethoxy-1H-indole-2-carboxamide FORMUL YIT C21 H24 N6 O2 RESIDUE YIV 18 CONECT C 3 N O1 H CONECT N 3 C C1 HN CONECT C1 4 N C2 H1 H1A CONECT O1 1 C CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H 1 C CONECT HN 1 N END HET YIV 18 HETNAM YIV N-butylformamide FORMUL YIV C5 H11 N1 O1 RESIDUE YIW 72 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 N5 N39 CONECT N5 2 C4 N6 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 N39 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 S11 C38 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 3 N19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C24 N27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 C34 CONECT N26 2 C25 N27 CONECT N27 3 C23 N26 C28 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 C25 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C34 H371 H372 H373 CONECT C38 3 C10 N39 H38 CONECT N39 3 C4 C7 C38 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H38 1 C38 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 N22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET YIW 72 HETNAM YIW 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-m HETNAM 2 YIW ethylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl} HETNAM 3 YIW benzyl)urea FORMUL YIW C30 H33 N7 O1 S1 RESIDUE YIX 49 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 H6 CONECT C7 4 N6 C8 H71C H72C CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S14 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C26 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 N25 CONECT N19 2 C18 N20 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 N25 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT N25 3 C18 C21 C26 CONECT C26 3 C15 N25 H26 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 N3 CONECT H6 1 N6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET YIX 49 HETSYN YIX CE-159167 HETNAM YIX 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]p HETNAM 2 YIX yridin-6-yl]sulfanyl}benzyl)urea FORMUL YIX C19 H23 N5 O1 S1 RESIDUE YIY 57 CONECT CAR 3 CAO NBG HAR CONECT CAO 3 CAR C18 HAO CONECT NBG 2 CAR CAT CONECT CAT 3 NBG CAQ HAT CONECT CAQ 3 CAT OAY C18 CONECT OAY 2 CAQ CBC CONECT CBC 3 OAY CAJ CAK CONECT CAJ 3 CBC CAH HAJ CONECT CAH 3 CAJ CBB HAH CONECT CAK 3 CBC CAI HAK CONECT CAI 3 CAK CBB HAI CONECT CBB 3 CAH CAI NAV CONECT NAV 3 CBB CAZ HAV CONECT CAZ 3 NAV OAE NAW CONECT OAE 1 CAZ CONECT NAW 2 CAZ CBE CONECT CBE 3 NAW CAN NBH CONECT CAN 3 CBE CBF HAN CONECT CBF 3 CAN CBI NAU CONECT CBI 4 CBF CAD CAB CAC CONECT CAD 4 CBI HAD1 HAD2 HAD3 CONECT CAB 4 CBI HAB1 HAB2 HAB3 CONECT CAC 4 CBI HAC1 HAC2 HAC3 CONECT NAU 3 CBF NBH HAU CONECT NBH 3 CBE NAU CBD CONECT CBD 3 NBH CAL CAM CONECT CAL 3 CBD CAF HAL CONECT CAF 3 CAL CBA HAF CONECT C18 3 CAO CAQ H18 CONECT CBA 3 CAF CAG HBA CONECT F32 1 CAG CONECT CAG 3 CBA F32 CAM CONECT CAM 3 CBD CAG HAM CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT H18 1 C18 CONECT HAT 1 CAT CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAV 1 NAV CONECT HAN 1 CAN CONECT HAU 1 NAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HBA 1 CBA END HET YIY 57 HETNAM YIY (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YL HETNAM 2 YIY IDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA FORMUL YIY C25 H24 F1 N5 O2 RESIDUE YJ2 60 CONECT C1 4 N2 C5 C6 H1 CONECT N2 3 C1 C3 C21 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 C5 S8 H4 CONECT C5 4 C1 C4 H51C H52C CONECT C6 3 C1 O7 N16 CONECT O7 1 C6 CONECT S8 4 C4 C9 O33 O34 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL1 1 C10 CONECT N16 3 C6 C17 H16 CONECT C17 4 N16 C18 C19 C20 CONECT C18 3 C17 N35 H44 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C17 C19 H201 H202 CONECT C21 3 N2 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C31 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H36 CONECT C26 3 C25 C27 H37 CONECT C27 3 C26 C28 BR3 CONECT C28 3 C27 C29 H38 CONECT C29 3 C24 C28 H39 CONECT BR3 1 C27 CONECT C31 4 C23 C32 H40 H41 CONECT C32 4 C23 C31 H42 H43 CONECT O33 1 S8 CONECT O34 1 S8 CONECT N35 2 C18 H35 CONECT H36 1 C25 CONECT H37 1 C26 CONECT H38 1 C28 CONECT H39 1 C29 CONECT H40 1 C31 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C32 CONECT H44 1 C18 CONECT H1 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H16 1 N16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H35 1 N35 END HET YJ2 60 HETNAM YJ2 (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-C HETNAM 2 YJ2 HLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRR HETNAM 3 YJ2 OLIDINE-2-CARBOXAMIDE FORMUL YJ2 C25 H25 Br1 Cl1 N3 O4 S1 RESIDUE YJ8 60 CONECT C1 4 N2 C5 C6 H1 CONECT N2 3 C1 C3 C21 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C5 S8 H4 CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 C1 O7 N16 CONECT O7 1 C6 CONECT S8 4 C4 C9 O33 O34 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 CL CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL 1 C10 CONECT N16 3 C6 C17 HN16 CONECT C17 4 N16 C18 C19 C20 CONECT C18 3 C17 N35 H18 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C17 C19 H20 H20A CONECT C21 3 N2 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C31 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 I30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT I30 1 C27 CONECT C31 4 C23 C32 H31 H31A CONECT C32 4 C23 C31 H32 H32A CONECT O33 1 S8 CONECT O34 1 S8 CONECT N35 2 C18 H35 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 N35 CONECT H18 1 C18 END HET YJ8 60 HETNAM YJ8 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy HETNAM 2 YJ8 clopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrr HETNAM 3 YJ8 olidine-2-carboxamide FORMUL YJ8 C25 H25 Cl1 I1 N3 O4 S1 RESIDUE YJ9 63 CONECT C1 4 C2 N10 C13 H1 CONECT C2 3 C1 N3 O6 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C7 C8 CONECT C5 3 C4 N9 H5 CONECT O6 1 C2 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT N9 2 C5 H9 CONECT N10 3 C1 C11 C24 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 S14 H12 CONECT C13 4 C1 C12 H13 H13A CONECT S14 4 C12 C15 O22 O23 CONECT C15 3 S14 C16 C20 CONECT C16 3 C15 C17 CL CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT CL 1 C16 CONECT O22 1 S14 CONECT O23 1 S14 CONECT C24 3 N10 O25 C27 CONECT O25 1 C24 CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 C24 C26 C28 C33 CONECT C28 4 C26 C27 H28 H28A CONECT C29 3 C30 C34 H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C27 C32 C34 CONECT C34 3 C29 C33 H34 CONECT C35 4 C30 F36 F37 F38 CONECT F36 1 C35 CONECT F37 1 C35 CONECT F38 1 C35 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H9 1 N9 END HET YJ9 63 HETNAM YJ9 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy HETNAM 2 YJ9 clopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl] HETNAM 3 YJ9 carbonyl-pyrrolidine-2-carboxamide FORMUL YJ9 C26 H25 Cl1 F3 N3 O4 S1 RESIDUE YJC 60 CONECT S1 4 C4 C7 O18 O19 CONECT N2 3 C5 C6 C8 CONECT CL2 1 C23 CONECT C3 4 C5 C11 C12 C17 CONECT CL3 1 C27 CONECT C4 4 S1 C8 C9 H4 CONECT C5 3 N2 C3 O22 CONECT C6 4 N2 C9 C10 H6 CONECT C7 3 S1 C23 C29 CONECT C8 4 N2 C4 H8 H8A CONECT C9 4 C4 C6 H9 H9A CONECT C10 3 C6 N14 O24 CONECT C11 4 C3 C12 H11 H11A CONECT C12 4 C3 C11 H12 H12A CONECT C13 4 N14 C15 C20 C21 CONECT N14 3 C10 C13 HN14 CONECT C15 3 C13 N16 H15 CONECT N16 2 C15 HN16 CONECT C17 3 C3 C25 C26 CONECT O18 1 S1 CONECT O19 1 S1 CONECT C20 4 C13 C21 H20 H20A CONECT C21 4 C13 C20 H21 H21A CONECT O22 1 C5 CONECT C23 3 CL2 C7 C33 CONECT O24 1 C10 CONECT C25 3 C17 C30 H25 CONECT C26 3 C17 C31 H26 CONECT C27 3 CL3 C30 C31 CONECT C29 3 C7 C34 H29 CONECT C30 3 C25 C27 H30 CONECT C31 3 C26 C27 H31 CONECT C33 3 C23 C35 H33 CONECT C34 3 C29 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET YJC 60 HETNAM YJC (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2- HETNAM 2 YJC chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropy HETNAM 3 YJC l}-L-prolinamide FORMUL YJC C25 H25 Cl2 N3 O4 S1 RESIDUE YJD 36 CONECT CA 3 CB CF O4 CONECT CB 3 CA CC HB CONECT CC 3 CB CD HC CONECT CD 3 CC CE N13 CONECT CE 3 CD CF HE CONECT CF 3 CA CE HF CONECT N1 2 C6 C2 CONECT C6 3 N1 O2 N13 CONECT O2 2 C6 C20 CONECT O4 2 CA H4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C7 H3 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C20 4 O2 C11 C13 H20 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 N13 CONECT C11 4 C20 H111 H112 H113 CONECT N13 3 CD C6 C10 CONECT C13 4 C20 H131 H132 H133 CONECT HB 1 CB CONECT HF 1 CF CONECT H4 1 O4 CONECT HC 1 CC CONECT HE 1 CE CONECT H20 1 C20 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET YJD 36 HETNAM YJD 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL FORMUL YJD C16 H16 N2 O2 RESIDUE YJW 33 CONECT N2 2 C3 O11 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C8 O11 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C8 4 C5 H81C H82C H83C CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 H24 CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O11 2 N2 C5 CONECT O30 2 C21 H30 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H24 1 C24 CONECT H29 1 O29 END HET YJW 33 HETNAM YJW 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL FORMUL YJW C16 H13 N1 O3 RESIDUE YJX 37 CONECT C15 3 C19 C8 H15 CONECT C19 3 C15 C14 H19 CONECT C8 3 C15 C3 H8 CONECT C14 3 C19 C7 H14 CONECT C20 3 C22 C17 H20 CONECT C22 3 C20 N23 H22 CONECT C21 3 C18 N23 H21 CONECT C3 3 C8 C7 C1 CONECT C7 3 C14 C3 C9 CONECT C17 3 C20 C18 N11 CONECT C18 3 C21 C17 N12 CONECT C5 3 C2 N11 N12 CONECT C1 3 C3 C2 N4 CONECT C9 3 C7 N4 O16 CONECT C2 3 C5 C1 C6 CONECT C6 4 C2 C13 H61C H62C CONECT C13 4 C6 C10 H131 H132 CONECT C10 4 C13 N4 H101 H102 CONECT N23 2 C22 C21 CONECT N11 2 C17 C5 CONECT N12 3 C18 C5 H12 CONECT N4 3 C1 C9 C10 CONECT O16 1 C9 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H12 1 N12 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 END HET YJX 37 HETNAM YJX 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1 HETNAM 2 YJX -a]isoindol-6(2H)-one FORMUL YJX C18 H14 N4 O1 RESIDUE YK9 34 CONECT C15 3 C19 C8 H15 CONECT C19 3 C15 C14 H19 CONECT C8 3 C15 C3 H8 CONECT C14 3 C19 C7 H14 CONECT C20 3 C22 C17 H20 CONECT C22 3 C20 N23 H22 CONECT C21 3 C18 N23 H21 CONECT C3 3 C8 C7 C1 CONECT C7 3 C14 C3 C9 CONECT C17 3 C20 C18 N11 CONECT C18 3 C21 C17 N12 CONECT C5 3 C2 N11 N12 CONECT C1 3 C3 C2 C30 CONECT C9 3 C7 C30 O16 CONECT C2 3 C5 C1 C6 CONECT C6 3 C2 C13 H6 CONECT C13 3 C6 C10 H13 CONECT C10 3 C13 C30 H10 CONECT N23 2 C22 C21 CONECT N11 3 C17 C5 H11 CONECT C30 3 C1 C9 C10 CONECT N12 2 C18 C5 CONECT O16 1 C9 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H10 1 C10 END HET YK9 34 HETNAM YK9 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE FORMUL YK9 C19 H11 N3 O1 RESIDUE YKB 49 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C9 N23 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N15 N16 CONECT N15 2 C14 C18 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 N15 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C7 C24 H23 CONECT C24 3 N23 C25 O26 CONECT C25 4 C24 C27 H251 H252 CONECT O26 1 C24 CONECT C27 4 C25 C28 H271 H272 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H23 1 N23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 END HET YKB 49 HETNAM YKB N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-S HETNAM 2 YKB UCCINAMIDE FORMUL YKB C23 H19 N5 O2 RESIDUE YKC 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C9 N23 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N15 N16 CONECT N15 2 C14 C18 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 N15 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C7 C24 H23 CONECT C24 3 N23 C25 O26 CONECT C25 3 C24 C27 C40 CONECT O26 1 C24 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 N30 H28 CONECT C40 3 C25 C60 H40 CONECT N30 2 C28 C60 CONECT C60 3 C40 N30 H60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H23 1 N23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H40 1 C40 CONECT H28 1 C28 CONECT H60 1 C60 END HET YKC 48 HETNAM YKC N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-IS HETNAM 2 YKC ONICOTINAMIDE FORMUL YKC C25 H17 N5 O1 RESIDUE YKE 54 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C9 N23 CONECT C8 3 C5 C9 C13 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C8 C12 C14 H13 CONECT C14 3 C13 N15 N16 CONECT N15 2 C14 C18 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 N15 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C7 C24 H23 CONECT C24 3 N23 C25 O26 CONECT C25 3 C24 C27 C30 CONECT O26 1 C24 CONECT C27 3 C25 C29 H27 CONECT C28 3 C29 C31 H28 CONECT C29 3 C27 C28 H29 CONECT C30 3 C25 C31 C35 CONECT C31 3 C28 C30 N32 CONECT N32 2 C31 C33 CONECT C33 3 N32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H23 1 N23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H34 1 C34 END HET YKE 54 HETNAM YKE N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9- HETNAM 2 YKE yl]quinoline-5-carboxamide FORMUL YKE C29 H19 N5 O1 RESIDUE YKI 52 CONECT C1 3 N1 C3 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C6 H2 CONECT N2 3 C4 C6 HN2 CONECT C3 3 C1 C5 H3 CONECT N3 2 C4 C5 CONECT C4 3 N2 N3 C7 CONECT N4 3 C11 C16 HN4 CONECT C5 3 C3 N3 C6 CONECT N5 2 C15 C26 CONECT C6 3 C2 N2 C5 CONECT N6 3 C26 C27 HN6 CONECT C7 3 C4 C10 C18 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C7 C9 H10 CONECT C11 3 N4 C12 O13 CONECT C12 3 C11 C14 C25 CONECT O13 1 C11 CONECT C14 3 C12 C15 H14 CONECT C15 3 N5 C14 H15 CONECT C16 4 N4 C17 C19 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C7 C17 C20 CONECT C19 3 C16 C20 C24 CONECT C20 3 C18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C12 C26 C28 CONECT C26 3 N5 N6 C25 CONECT C27 3 N6 C28 H27 CONECT C28 3 C25 C27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN2 1 N2 CONECT HN6 1 N6 END HET YKI 52 HETNAM YKI 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMI HETNAM 2 YKI DAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE FORMUL YKI C27 H18 N6 O1 RESIDUE YKJ 50 CONECT C1 3 N1 C3 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C6 H2 CONECT N2 3 C4 C6 HA CONECT C3 3 C1 C5 H3 CONECT N3 2 C4 C5 CONECT C4 3 N2 N3 C7 CONECT N4 3 C11 C16 H4 CONECT C5 3 C3 N3 C6 CONECT N5 2 C15 C26 CONECT C6 3 C2 N2 C5 CONECT N6 3 C26 H61N H62N CONECT C7 3 C4 C10 C18 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C7 C9 H10 CONECT C11 3 N4 C12 O13 CONECT C12 3 C11 C14 C25 CONECT O13 1 C11 CONECT C14 3 C12 C15 H14 CONECT C15 3 N5 C14 H15 CONECT C16 4 N4 C17 C19 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C7 C17 C20 CONECT C19 3 C16 C20 C24 CONECT C20 3 C18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C12 C26 H25 CONECT C26 3 N5 N6 C25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H4 1 N4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET YKJ 50 HETNAM YKJ 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUORE HETNAM 2 YKJ N-9-YL]-ISONICOTINAMIDE FORMUL YKJ C25 H18 N6 O1 RESIDUE YKN 29 CONECT F10 1 C9 CONECT C9 4 F10 F11 S12 C8 CONECT F11 1 C9 CONECT S12 2 C9 C13 CONECT C13 3 S12 N15 N20 CONECT N15 2 C13 C16 CONECT C16 3 N15 C17 C18 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C13 C19 CONECT C8 3 C9 N7 O14 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O14 CONECT O14 2 C8 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET YKN 29 HETNAM YKN 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOX HETNAM 2 YKN AZOLE FORMUL YKN C13 H9 F2 N3 O1 S1 RESIDUE YKR 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CAU CBC CONECT CAP 3 CAN CBC HAP CONECT CAU 4 O4 CAO HAU HAUA CONECT CBC 3 CAO CAP HBC CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT H7 1 O1 END HET YKR 38 HETNAM YKR 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose FORMUL YKR C13 H19 N1 O5 RESIDUE YLL 27 CONECT O5 2 C7 H5 CONECT C7 4 O5 C5 C1 H7 CONECT C5 4 C7 C6 C4 HA CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT C1 4 C7 C2 OXT H1 CONECT OXT 2 C1 HXT CONECT H5 1 O5 CONECT H7 1 C7 CONECT HA 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT HXT 1 OXT CONECT H1 1 C1 END HET YLL 27 HETNAM YLL (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3, HETNAM 2 YLL 4,5-PENTOL FORMUL YLL C7 H14 O6 RESIDUE YLO 53 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 O08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT O08 2 C05 C09 CONECT C09 4 O08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 C12 C19 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N18 CONECT N18 2 C17 C19 CONECT C19 3 N11 N18 S20 CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET YLO 53 HETNAM YLO 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL) HETNAM 2 YLO BENZIMIDAZOLE FORMUL YLO C24 H24 N2 O2 S1 RESIDUE YLQ 45 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C24 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C23 CONECT C10 3 N09 S11 N17 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT N17 2 C10 C18 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N09 C18 C22 CONECT C24 3 C05 C25 H24 CONECT C25 3 C02 C24 H25 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H03 1 C03 CONECT H25 1 C25 CONECT H04 1 C04 CONECT H24 1 C24 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 O16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET YLQ 45 HETNAM YLQ 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFAN HETNAM 2 YLQ YLPROPANOIC ACID FORMUL YLQ C19 H20 N2 O3 S1 RESIDUE YLY 75 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBF HAA1 HAA2 HAA3 CONECT CBF 4 CAA CAP CBK HBF CONECT CAP 4 CBF CAJ HAP1 HAP2 CONECT CAJ 4 CAP NAS HAJ1 HAJ2 CONECT NAS 3 CAJ CBK HNAS CONECT CBK 4 CBF NAS CBA HBK CONECT CBA 3 CBK OAD NAW CONECT OAD 1 CBA CONECT NAW 3 CBA CAO HNAW CONECT CAO 4 NAW CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM CB HAN1 HAN2 CONECT CB 4 CAN CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C PBN CONECT PBN 4 OAY OAI OAF O5' CONECT OAI 1 PBN CONECT OAF 2 PBN HOAF CONECT O5' 2 PBN C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBF 1 CBF CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HNAS 1 NAS CONECT HBK 1 CBK CONECT HNAW 1 NAW CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N xxCONECT HOAF 1 OAF CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET YLY 75 HETNAM YLY (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBO HETNAM 2 YLY NYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9 HETNAM 3 YLY -YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN HETNAM 4 YLY (R)-PHOSPHATE FORMUL YLY C22 H35 N8 O9 P1 RESIDUE YM3 41 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAB 4 CAC O03 HAB1 HAB2 CONECT CAQ 3 CAR O03 O05 CONECT CAR 3 CAQ CAG CAS CONECT CAG 3 CAR NAN HAG CONECT NAN 2 CAG CAU CONECT CAU 3 NAN NAO CAT CONECT NAO 3 CAU NAM HAO CONECT NAM 2 NAO CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 CAU CAH CAS CONECT CAS 3 CAR CAT NAV CONECT NAV 3 CAS CAL CAK CONECT CAL 4 NAV CAW HAL1 HAL2 CONECT CAK 4 NAV CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAP HAJ1 HAJ2 CONECT OAP 2 CAJ CAW CONECT CAW 4 CAL OAP CAI HAW CONECT CAI 4 CAW NAA HAI1 HAI2 CONECT NAA 3 CAI HAA1 HAA2 CONECT O03 2 CAB CAQ CONECT O05 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAG 1 CAG CONECT HAO 1 NAO CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET YM3 41 HETNAM YM3 ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]P HETNAM 2 YM3 YRIDINE-5-CARBOXYLATE FORMUL YM3 C14 H19 N5 O3 RESIDUE YM4 67 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 C03 O36 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N35 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 C34 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C33 CONECT C10 3 N09 C11 C32 CONECT C11 3 C10 BR1 C13 CONECT BR1 1 C11 CONECT C13 3 C11 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 C32 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 N31 CONECT C18 3 C17 C19 C30 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 C29 CONECT N22 3 C21 C23 C28 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 C28 H271 H272 CONECT C28 4 N22 C27 H281 H282 CONECT C29 3 C21 C30 H29 CONECT C30 3 C18 C29 H30 CONECT N31 3 C17 C32 H31 CONECT C32 3 C10 C15 N31 CONECT C33 4 N09 C34 H331 H332 CONECT C34 4 N06 C33 H341 H342 CONECT N35 2 C04 O36 CONECT O36 2 C02 N35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H03 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H13 1 C13 CONECT H31 1 N31 CONECT H19 1 C19 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET YM4 67 HETNAM YM4 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1 HETNAM 2 YM4 -YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4, HETNAM 3 YM4 5-B]PYRIDINE FORMUL YM4 C26 H31 Br1 N8 O1 RESIDUE YM5 46 CONECT N01 3 C02 H011 H012 CONECT C02 4 N01 C03 H021 H022 CONECT C03 4 C02 C04 O25 H03 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 C23 CONECT C06 3 N05 N07 C22 CONECT N07 2 C06 C08 CONECT C08 3 N07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 C22 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 C22 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 H20 CONECT C21 3 C14 C18 H21 CONECT C22 3 C06 C10 C13 CONECT C23 4 N05 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C03 C24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H03 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 N11 CONECT H08 1 C08 CONECT H12 1 C12 END HET YM5 46 HETNAM YM5 (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2 HETNAM 2 YM5 ,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL FORMUL YM5 C18 H21 N5 O2 RESIDUE YM6 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAM CONECT C5 3 C4 C6 CAQ CONECT C6 3 N1 C5 NAU CONECT NAA 3 CAF HNAA HNAB CONECT CAB 3 CAD NAJ HAB CONECT CAD 3 CAB CAQ HAD CONECT CAE 3 NAJ CAP HAE CONECT CAF 4 NAA CAT HAF HAFA CONECT CAG 4 CAH OAN HAG HAGA CONECT CAH 4 CAG NAU HAH HAHA CONECT CAI 4 CAT NAU HAI HAIA CONECT NAJ 2 CAB CAE CONECT NAM 3 C4 CAP HNAM CONECT OAN 2 CAG CAT CONECT CAP 3 CAE NAM CAQ CONECT CAQ 3 C5 CAD CAP CONECT CAT 4 CAF CAI OAN HAT CONECT NAU 3 C6 CAH CAI CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAT 1 CAT CONECT HNAM 1 NAM END HET YM6 37 HETNAM YM6 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin- HETNAM 2 YM6 4-yl)morpholin-2-yl]methanamine FORMUL YM6 C14 H16 N6 O1 RESIDUE YM7 41 CONECT CAI 4 CAG CAW HAI1 HAI2 CONECT CAG 4 CAI NAP HAG1 HAG2 CONECT NAP 3 CAG CAH HAP CONECT CAH 4 NAP CAJ HAH1 HAH2 CONECT CAJ 4 CAH CAW HAJ1 HAJ2 CONECT CAW 4 CAI CAJ CAK HAW CONECT CAK 4 CAW NAQ HAK1 HAK2 CONECT NAQ 3 CAK C6 HAQ CONECT C6 3 NAQ C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAR CONECT NAR 3 C4 CAT HAR CONECT CAT 3 NAR CAE NAO CONECT CAE 3 CAT NAN HAE CONECT NAN 2 CAE CAS CONECT CAS 3 NAN CAB CAD CONECT CAB 2 CAS NAA CONECT NAA 1 CAB CONECT CAD 3 CAS NAO HAD CONECT NAO 2 CAT CAD CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAW 1 CAW CONECT HAP 1 NAP CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAQ 1 NAQ CONECT H5 1 C5 CONECT H2 1 C2 CONECT HAR 1 NAR CONECT HAE 1 CAE CONECT HAD 1 CAD END HET YM7 41 HETNAM YM7 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino HETNAM 2 YM7 )pyrazine-2-carbonitrile FORMUL YM7 C15 H18 N8 RESIDUE YM8 46 CONECT CAA 4 CAZ HAA HAAA HAAB CONECT CAB 4 NBA HAB HABA HABB CONECT CAC 4 NBA HAC HACA HACB CONECT NAD 1 CAF CONECT CL 1 CAS CONECT CAF 2 NAD CAT CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAS HAH CONECT CAI 3 CAG CAX HAI CONECT CAJ 3 NAN CAU HAJ CONECT CAK 3 NAO CAY HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 4 CAZ NBA HAM HAMA CONECT NAN 2 CAJ CAT CONECT NAO 2 CAK CAV CONECT NAP 2 CAU CAW CONECT NAQ 3 CAU CAV HNAQ CONECT OAR 2 CAW CAZ CONECT CAS 3 CL CAH CAY CONECT CAT 3 CAF NAN CAW CONECT CAU 3 CAJ NAP NAQ CONECT CAV 3 CAL NAO NAQ CONECT CAW 3 NAP OAR CAT CONECT CAX 3 CAI CAL CAY CONECT CAY 3 CAK CAS CAX CONECT CAZ 4 CAA CAM OAR HAZ CONECT NBA 3 CAB CAC CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAQ 1 NAQ CONECT HAZ 1 CAZ END HET YM8 46 HETNAM YM8 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMI HETNAM 2 YM8 NO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE FORMUL YM8 C19 H19 Cl1 N6 O1 RESIDUE YMA 66 CONECT O8 1 C2 CONECT C2 3 O8 O7 C1 CONECT O7 2 C2 HO7 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 C10 C3 CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 N3 H111 H112 CONECT N3 3 C11 C14 C12 CONECT C14 4 N3 C15 H141 H142 CONECT C15 3 C14 N5 O6 CONECT N5 3 C15 C16 HN5 CONECT C16 4 N5 C18 H161 H162 CONECT C18 4 C16 S2 H181 H182 CONECT S2 2 C18 HS2 CONECT O6 1 C15 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 O4 O3 CONECT O4 2 C13 HO4 CONECT O3 1 C13 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 N2 H41 H42 CONECT N2 3 C4 C5 C7 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 O2 O1 CONECT O2 1 C6 CONECT O1 2 C6 HO1 CONECT C7 4 N2 C8 H71 H72 CONECT C8 3 C7 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 4 N4 C17 H91 H92 CONECT C17 4 C9 S1 H171 H172 CONECT S1 2 C17 HS1 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN5 1 N5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HS2 1 S2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HS1 1 S1 END HET YMA 66 HETNAM YMA 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENT HETNAM 2 YMA AAZA-1,19-DITHIANONADECANE FORMUL YMA C18 H33 N5 O8 S2 RESIDUE YML 40 CONECT C8 4 C7 C9 CAA H8 CONECT C4 4 C3 C5 CAC H4 CONECT C3 3 C4 C2 OC3 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 CAB H6 CONECT C2 4 C3 P1 H21 H22 CONECT C5 4 C4 C6 OC5 H5 CONECT C9 4 C8 OC9 H91 H92 CONECT P1 4 C2 O1P O2P HP1 CONECT O1P 2 P1 HO1P CONECT O2P 1 P1 CONECT OC3 1 C3 CONECT CAC 4 C4 HAC1 HAC2 HAC3 CONECT OC5 2 C5 HOC5 CONECT CAB 4 C6 HAB1 HAB2 HAB3 CONECT CAA 4 C8 HAA1 HAA2 HAA3 CONECT OC9 2 C9 HOC9 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HP1 1 P1 xxCONECT HO1P 1 O1P CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOC5 1 OC5 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOC9 1 OC9 END HET YML 40 HETNAM YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL HETNAM 2 YML ]PHOSPHONIC ACID FORMUL YML C11 H23 O5 P1 RESIDUE YMP 59 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O N3P CONECT O 1 C CONECT N3P 3 C P H3P CONECT P 4 N3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT O2' 2 C2' H1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 H3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H3P 1 N3P xxCONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 O2' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET YMP 59 HETSYN YMP TYROSYL-ADENYLATE ANALOGUE, TYR-AMP ANALOGUE HETNAM YMP O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE FORMUL YMP C19 H24 N7 O8 P1 RESIDUE YNM 27 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT OH 2 CZ HH CONECT CZ 3 CE1 CE2 OH CONECT CM 4 N HM1C HM2C HM3C CONECT H 1 N CONECT HA 1 CA CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET YNM 27 HETNAM YNM N-METHYL-L-TYROSINE FORMUL YNM C10 H13 N1 O3 RESIDUE YOF 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT F 1 CE1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH END HET YOF 24 HETNAM YOF 3-FLUOROTYROSINE FORMUL YOF C9 H10 F1 N1 O3 RESIDUE YOK 48 CONECT O1A 2 CGA H1A CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA CC5 HAA1 HAA2 CONECT CC5 3 CAA CC4 CC6 CONECT CC4 3 CC5 CC3 HC4 CONECT CC3 3 CC4 CC2 HC3 CONECT CC2 3 CC3 NB CC1 CONECT NB 3 CC2 FE CB CONECT FE 4 NB OB OA NA CONECT OB 2 FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB6 CB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB2 CB4 HB3 CONECT CB 3 NB CB1 HB CONECT OA 2 FE CA2 CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 NA HA CONECT NA 3 FE CA CC1 CONECT CC1 3 CC2 NA CC6 CONECT CC6 3 CC5 CC1 HC6 CONECT H1A 1 O1A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HB 1 CB CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 END HET YOK 48 HETSYN YOK SALOPHEN-10-PROPIONATE IRON CHELATE HETNAM YOK [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLID HETNAM 2 YOK YNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOK C23 H18 Fe1 N2 O4 2+ RESIDUE YOL 42 CONECT O2A 2 CAA H2A CONECT CAA 3 O2A O1A CC5 CONECT O1A 1 CAA CONECT CC5 3 CAA CC6 CC4 CONECT CC6 3 CC5 CC1 HC6 CONECT CC1 3 CC6 CC2 NA CONECT CC2 3 CC1 CC3 NB CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC5 CC3 HC4 CONECT NA 3 CC1 CA FE CONECT CA 3 NA CA1 HA CONECT CA1 3 CA CA6 CA2 CONECT CA6 3 CA1 CA5 HA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA OB NB CONECT OB 2 FE CB2 CONECT CB2 3 OB CB3 CB1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB2 CB6 CB CONECT CB 3 CB1 NB HB CONECT NB 3 CC2 FE CB CONECT H2A 1 O2A CONECT HC6 1 CC6 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HA 1 CA CONECT HA6 1 CA6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB 1 CB END HET YOL 42 HETSYN YOL SALOPHEN-10-CARBOXYLATE IRON CHELATE HETNAM YOL [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)] HETNAM 2 YOL BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOL C21 H14 Fe1 N2 O4 2+ RESIDUE YOM 39 CONECT CA4 3 CA5 CA3 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA6 CA CA2 CONECT CA 3 CA1 NA HA CONECT NA 3 CA CC1 FE CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 CC5 HC6 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA NB OB CONECT NB 3 FE CC2 CB CONECT CC2 3 CC1 NB CC3 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 CC5 HC4 CONECT CC5 3 CC6 CC4 HC5 CONECT OB 2 FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB CB6 CONECT CB 3 NB CB1 HB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB2 CB4 HB3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 CONECT HA3 1 CA3 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HB 1 CB CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 END HET YOM 39 HETSYN YOM SALOPHEN IRON CHELATE HETNAM YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLAT HETNAM 2 YOM O]](2-)-N,N',O,O']-IRON FORMUL YOM C20 H14 Fe1 N2 O2 2+ RESIDUE YPA 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 C12 C14 CONECT C12 3 C11 N13 C17 CONECT N13 3 C4 C12 C22 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C22 4 N13 C23 H221 H222 CONECT C23 4 C22 O26 H231 H232 CONECT O26 2 C23 C29 CONECT C29 3 O26 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C39 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C39 4 C32 C40 H391 H392 CONECT C40 4 C39 C43 O47 H40 CONECT C43 3 C40 O44 O45 CONECT O44 2 C43 H44 CONECT O45 1 C43 CONECT O47 2 C40 C49 CONECT C49 4 O47 C50 H491 H492 CONECT C50 4 C49 H501 H502 H503 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 C40 CONECT H44 1 O44 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET YPA 55 HETNAM YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROP HETNAM 2 YPA IONIC ACID FORMUL YPA C25 H25 N1 O4 RESIDUE YPH 80 CONECT C38 4 C39 N35 H1 H2 CONECT C39 4 C38 C40 H3 H4 CONECT C40 4 C39 O43 C41 H5 CONECT O43 2 C40 H6 CONECT C41 4 C40 C42 H7 H8 CONECT C42 4 C41 N35 H9 H10 CONECT N35 3 C38 C42 C36 CONECT C36 4 N35 C37 H12 H13 CONECT C37 4 C36 O34 H14 H15 CONECT O34 2 C37 C9 CONECT C9 3 O34 C8 C10 CONECT C8 3 C9 C7 H16 CONECT C7 3 C8 C6 H17 CONECT C10 3 C9 C11 H18 CONECT C11 3 C10 C6 H19 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 O3 C1 CONECT O3 2 C2 C4 CONECT C1 3 C2 C5 H20 CONECT C5 3 C1 C4 C15 CONECT C4 3 O3 C5 N12 CONECT N12 2 C4 C13 CONECT C13 3 N12 N14 H21 CONECT N14 2 C13 C15 CONECT C15 3 C5 N14 N44 CONECT N44 3 C15 C16 H22 CONECT C16 4 N44 C17 H23 H24 CONECT C17 4 C16 C18 H25 H26 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H27 CONECT C20 3 C19 C21 H28 CONECT C23 3 C18 C22 H29 CONECT C22 3 C23 C21 H30 CONECT C21 3 C20 C22 N24 CONECT N24 3 C21 C25 H31 CONECT C25 3 N24 O33 N26 CONECT O33 1 C25 CONECT N26 3 C25 C27 H32 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H33 CONECT C29 3 C28 C30 H34 CONECT C30 3 C29 C31 H35 CONECT C31 3 C30 C32 H36 CONECT C32 3 C27 C31 H37 CONECT H1 1 C38 CONECT H2 1 C38 CONECT H3 1 C39 CONECT H4 1 C39 CONECT H5 1 C40 CONECT H6 1 O43 CONECT H7 1 C41 CONECT H8 1 C41 CONECT H9 1 C42 CONECT H10 1 C42 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C1 CONECT H21 1 C13 CONECT H22 1 N44 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C23 CONECT H30 1 C22 CONECT H31 1 N24 CONECT H32 1 N26 CONECT H33 1 C28 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 END HET YPH 80 HETNAM YPH 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]pheny HETNAM 2 YPH l}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-pheny HETNAM 3 YPH lurea FORMUL YPH C34 H36 N6 O4 RESIDUE YPP 66 CONECT C 3 O CA OXT CONECT N 3 CA CAP HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NAE SAI HB CONECT NAE 3 CB CAG HNAE CONECT CAG 4 NAE CAH CAJ HAG CONECT CAH 4 CAG SAI CAM CAN CONECT SAI 2 CB CAH CONECT CAJ 3 CAG OAK OAL CONECT OAK 1 CAJ CONECT OAL 2 CAJ HAL CONECT CAM 4 CAH HAM HAMA HAMB CONECT CAN 4 CAH HAN HANA HANB CONECT CAP 3 N OAQ CAR CONECT OAQ 1 CAP CONECT CAR 4 CAP CAS NAY HAR CONECT CAS 3 CAR CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT NAY 3 CAR CAZ HNAY CONECT CAZ 3 NAY OBA NBB CONECT OBA 1 CAZ CONECT NBB 3 CAZ CBC CBH CONECT CBC 4 NBB CBD HBC HBCA CONECT CBD 4 CBC NBE HBD HBDA CONECT NBE 3 CBD CBF CBJ CONECT CBF 3 NBE OBG CBH CONECT OBG 1 CBF CONECT CBH 3 NBB CBF OBI CONECT OBI 1 CBH CONECT CBJ 4 NBE CBK HBJ HBJA CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HNAE 1 NAE CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HNAY 1 NAY CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HAL 1 OAL CONECT HXT 1 OXT END HET YPP 66 HETSYN YPP (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe HETSYN 2 YPP razin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl] HETSYN 3 YPP -5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid HETNAM YPP Hydrolyzed piperacillin FORMUL YPP C23 H29 N5 O8 S1 RESIDUE YPZ 37 CONECT C5' 3 C4' C6' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' NX1 CONECT C6' 3 C5' C1' H6' CONECT OX1 1 CD1 CONECT NX1 3 C1' NX2 H1 CONECT NX2 2 NX1 CE2 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OX1 CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 NX2 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H1 1 NX1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HXT 1 OXT END HET YPZ 37 HETNAM YPZ 3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cycl HETNAM 2 YPZ ohexa-1,4-dien-1-yl]-L-alanine FORMUL YPZ C15 H15 N3 O4 RESIDUE YQY 41 CONECT F26 1 C9 CONECT C9 3 F26 C10 C8 CONECT C10 3 C9 F22 C11 CONECT F22 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 C8 CONECT C16 3 C13 O18 N17 CONECT O18 1 C16 CONECT N17 3 C16 C21 C19 CONECT C21 4 N17 C20 H211 H212 CONECT C20 4 C21 O23 C24 C19 CONECT O23 2 C20 H23 CONECT C24 4 C20 N25 H241 H242 CONECT N25 3 C24 H251 H252 CONECT C19 4 N17 C20 H191 H192 CONECT C8 3 C9 C13 N7 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 F15 C1 CONECT F15 1 C6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 I14 CONECT I14 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H7 1 N7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 END HET YQY 41 HETNAM YQY [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLU HETNAM 2 YQY ORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]M HETNAM 3 YQY ETHANONE FORMUL YQY C17 H15 F3 I1 N3 O2 RESIDUE YR1 50 CONECT OAA 1 CAU CONECT OAB 1 CAW CONECT OAC 1 CAX CONECT OAD 1 NBH CONECT OAE 2 CAU HOAE CONECT OAF 2 CAV HOAF CONECT OAG 2 CAZ HOAG CONECT OAH 1 NBH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CBA HAL CONECT CAM 3 CAK CBA HAM CONECT CAN 3 CAQ CAZ HAN CONECT CAO 3 CAR CBB HAO CONECT CAP 3 CAS CBB HAP CONECT CAQ 3 CAN CBD HAQ CONECT CAR 3 CAO CBE HAR CONECT CAS 3 CAP CBE HAS CONECT CAT 3 CBC CBD HAT CONECT CAU 3 OAA OAE CBC CONECT CAV 3 OAF CAX CAY CONECT CAW 3 OAB CAY CBA CONECT CAX 3 OAC CAV NBG CONECT CAY 3 CAV CAW CBF CONECT CAZ 3 OAG CAN CBC CONECT CBA 3 CAL CAM CAW CONECT CBB 3 CAO CAP CBF CONECT CBC 3 CAT CAU CAZ CONECT CBD 3 CAQ CAT NBG CONECT CBE 3 CAR CAS NBH CONECT CBF 4 CAY CBB NBG HBF CONECT NBG 3 CAX CBD CBF CONECT NBH 3 OAD OAH CBE CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HBF 1 CBF END HET YR1 50 HETNAM YR1 2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-( HETNAM 2 YR1 phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid FORMUL YR1 C24 H16 N2 O8 RESIDUE YR3 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C17 CONECT C9 4 C7 C12 H9 H9A CONECT C10 4 C7 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C9 H12 H12A H12B CONECT C13 3 C8 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 O20 C16 CONECT O33 2 C22 HO33 CONECT C22 4 O33 C23 C21 H22 CONECT C23 4 C22 C26 C25 C24 CONECT C26 4 C23 H26 H26A H26B CONECT C25 4 C23 H25 H25A H25B CONECT C24 4 C23 H24 H24A H24B CONECT C21 4 C22 O20 H21 H21A CONECT O20 2 C15 C21 CONECT C18 4 C14 H18 H18A H18B CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C3 H19 H19A H19B CONECT O27 2 C2 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 O32 C30 H29 CONECT O32 2 C29 HO32 CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT HO33 1 O33 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT HO32 1 O32 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 END HET YR3 75 HETSYN YR3 (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-m HETSYN 2 YR3 ethylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-di HETSYN 3 YR3 ol HETNAM YR3 (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbu HETNAM 2 YR3 tyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane HETNAM 3 YR3 -1,2-diol FORMUL YR3 C28 H42 O5 RESIDUE YR4 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O21 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 C14 C16 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C13 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 C19 CONECT C12 3 C11 C13 O20 CONECT C13 3 C9 C12 H13 CONECT C14 4 C7 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT C19 4 C11 H19 H19A H19B CONECT O20 2 C12 C22 CONECT O21 2 C3 C29 CONECT C22 4 O20 C23 H22 H22A CONECT C23 4 C22 C24 O25 H23 CONECT C24 4 C23 C26 C27 C28 CONECT O25 2 C23 HO25 CONECT C26 4 C24 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C24 H28 H28A H28B CONECT C29 4 O21 C30 C31 H29 CONECT C30 4 C29 C32 H30 H30A CONECT C31 4 C29 O33 H31 H31A CONECT C32 4 C30 O34 H32 H32A CONECT O33 2 C31 HO33 CONECT O34 2 C32 HO34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HO33 1 O33 CONECT HO34 1 O34 END HET YR4 78 HETNAM YR4 (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 YR4 -3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4 HETNAM 3 YR4 -diol FORMUL YR4 C29 H44 O5 RESIDUE YRG 32 CONECT CAK 3 CAI CAR HAK CONECT CAI 3 CAK CAP HAI CONECT CAP 3 CAI CLAC CAJ CONECT CLAC 1 CAP CONECT CAJ 3 CAP CAL HAJ CONECT CAL 3 CAJ CAR HAL CONECT CAR 3 CAK CAL OAN CONECT OAN 2 CAR CAS CONECT CAS 4 OAN CAO CAM HAS CONECT CAO 3 CAS OAB OAA CONECT OAB 2 CAO HOAB CONECT OAA 1 CAO CONECT CAM 4 CAS CAQ HAM HAMA CONECT CAQ 3 CAM CAG CAH CONECT CAG 3 CAQ CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAQ CAF HAH CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HOAB 1 OAB CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET YRG 32 HETNAM YRG (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid FORMUL YRG C15 H13 Cl1 O3 RESIDUE YRO 33 CONECT OAD 2 CAL H1 CONECT CAL 3 OAD OAG CAN CONECT OAG 1 CAL CONECT CAN 3 CAL NAJ CAM CONECT NAJ 3 CAN CAO H17 CONECT CAO 3 NAJ OAE NAK CONECT OAE 1 CAO CONECT NAK 3 CAO CAP H2 CONECT CAP 3 NAK OAF CAM CONECT OAF 1 CAP CONECT CAM 3 CAN CAP CAH CONECT CAH 4 CAM CAI H4 H5 CONECT CAI 4 CAH CAQ H6 H7 CONECT CAQ 4 CAI CAB CAC CAA CONECT CAB 4 CAQ H8 H9 H10 CONECT CAC 4 CAQ H11 H12 H13 CONECT CAA 4 CAQ H14 H15 H16 CONECT H1 1 OAD CONECT H2 1 NAK CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 NAJ END HET YRO 33 HETNAM YRO 5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim HETNAM 2 YRO idine-4-carboxylic acid FORMUL YRO C11 H16 N2 O4 RESIDUE YRR 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HO1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' N4' C3' HC4 CONECT N4' 3 C4' C1' HN4 CONECT C3' 4 C4' O3' C2' HC3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 N4' C2' HC11 HC12 xxCONECT HOP3 1 OP3 CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HC4 1 C4' CONECT HN4 1 N4' CONECT HC3 1 C3' CONECT HO3' 1 O3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT HC11 1 C1' CONECT HC12 1 C1' xxCONECT HO1 1 OP2 END HET YRR 24 HETNAM YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP FORMUL YRR C5 H12 N1 O5 P1 RESIDUE YS2 65 CONECT O3 2 C24 H1 CONECT C24 4 O3 C23 H2 H3 CONECT C23 4 C24 C22 H4 H5 CONECT C22 4 C23 C20 H6 H7 CONECT C20 4 C22 C21 C17 H8 CONECT C21 4 C20 H9 H10 H11 CONECT C17 4 C20 C13 C16 H12 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H13 H14 H15 CONECT C12 4 C13 C11 H16 H17 CONECT C11 4 C12 C9 H18 H19 CONECT C9 4 C11 C8 H20 H21 CONECT C16 4 C17 C15 H22 H23 CONECT C15 4 C16 C14 H24 H25 CONECT C14 4 C13 C15 C8 H26 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H27 CONECT C6 3 C7 C5 H28 CONECT C5 3 C6 C4 C10 CONECT C4 4 C5 C3 H29 H30 CONECT C10 4 C5 C1 H31 H32 CONECT C1 4 C10 O1 C2 H33 CONECT O1 2 C1 H34 CONECT C2 3 C1 C28 C3 CONECT C28 3 C2 H35 H36 CONECT C3 4 C4 C2 O2 H37 CONECT O2 2 C3 H38 CONECT H1 1 O3 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C23 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C14 CONECT H27 1 C7 CONECT H28 1 C6 CONECT H29 1 C4 CONECT H30 1 C4 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C1 CONECT H34 1 O1 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C3 CONECT H38 1 O2 END HET YS2 65 HETNAM YS2 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-meth HETNAM 2 YS2 ylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL YS2 C24 H38 O3 RESIDUE YS3 71 CONECT OAH 2 CBA H1 CONECT CBA 4 OAH CAC CAD CAP CONECT CAC 4 CBA H2 H3 H4 CONECT CAD 4 CBA H5 H6 H7 CONECT CAP 4 CBA CAM H8 H9 CONECT CAM 4 CAP CAW H10 H11 CONECT CAW 4 CAM CAB CAZ H12 CONECT CAB 4 CAW H13 H14 H15 CONECT CAZ 4 CAW CAN CBC H16 CONECT CAN 4 CAZ CAQ H17 H18 CONECT CAQ 4 CAN CBB H19 H20 CONECT CBB 4 CAQ CBC CAV H21 CONECT CBC 4 CAZ CBB CAE CAO CONECT CAE 4 CBC H22 H23 H24 CONECT CAO 4 CBC CAK H25 H26 CONECT CAK 4 CAO CAL H27 H28 CONECT CAL 4 CAK CAV H29 H30 CONECT CAV 3 CBB CAL CAJ CONECT CAJ 3 CAV CAI H32 CONECT CAI 3 CAJ CAU H33 CONECT CAU 3 CAI CAS CAR CONECT CAS 4 CAU CAY H35 H36 CONECT CAR 4 CAU CAX H37 H38 CONECT CAX 4 CAR OAF CAT H39 CONECT OAF 2 CAX H40 CONECT CAT 3 CAX CAA CAY CONECT CAA 3 CAT H41 H42 CONECT CAY 4 CAS CAT OAG H43 CONECT OAG 2 CAY H44 CONECT H1 1 OAH CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAW CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAZ CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAQ CONECT H20 1 CAQ CONECT H21 1 CBB CONECT H22 1 CAE CONECT H23 1 CAE CONECT H24 1 CAE CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAL CONECT H30 1 CAL CONECT H32 1 CAJ CONECT H33 1 CAI CONECT H35 1 CAS CONECT H36 1 CAS CONECT H37 1 CAR CONECT H38 1 CAR CONECT H39 1 CAX CONECT H40 1 OAF CONECT H41 1 CAA CONECT H42 1 CAA CONECT H43 1 CAY CONECT H44 1 OAG END HET YS3 71 HETNAM YS3 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl HETNAM 2 YS3 ]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL YS3 C26 H42 O3 RESIDUE YS4 46 CONECT O5 1 P2 CONECT P2 4 O5 O6 O7 C13 CONECT O6 2 P2 H1 CONECT O7 2 P2 H2 CONECT C13 4 P2 P1 N1 H3 CONECT P1 4 C13 O3 O2 O4 CONECT O3 2 P1 H4 CONECT O2 2 P1 H5 CONECT O4 1 P1 CONECT N1 3 C13 C12 H6 CONECT C12 3 N1 C11 N2 CONECT C11 3 C12 C10 H7 CONECT N2 2 C12 C14 CONECT C14 3 N2 C15 H8 CONECT C15 3 C14 C10 H9 CONECT C10 3 C11 C15 C9 CONECT C9 3 C10 C6 C8 CONECT C6 3 C9 C5 H10 CONECT C5 3 C6 C4 H11 CONECT C8 3 C9 C7 H12 CONECT C7 3 C8 C4 H13 CONECT C4 3 C5 C7 O1 CONECT O1 2 C4 C2 CONECT C2 4 O1 C1 C3 H14 CONECT C1 4 C2 H15 H16 H17 CONECT C3 4 C2 H18 H19 H20 CONECT H1 1 O6 CONECT H2 1 O7 CONECT H3 1 C13 CONECT H4 1 O3 CONECT H5 1 O2 CONECT H6 1 N1 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C8 CONECT H13 1 C7 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C3 END HET YS4 46 HETNAM YS4 [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)metha HETNAM 2 YS4 nediyl]bis(phosphonic acid) FORMUL YS4 C15 H20 N2 O7 P2 RESIDUE YS5 89 CONECT CAV 4 CBB CAZ H1 H2 CONECT CBB 4 CAV OAG CAY H3 CONECT OAG 2 CBB H4 CONECT CAY 3 CBB CAA CBC CONECT CAA 3 CAY H6 H8 CONECT CBC 4 CAY OAH CAW H9 CONECT OAH 2 CBC H10 CONECT CAW 4 CBC CAZ H11 H12 CONECT CAZ 3 CAV CAW CAJ CONECT CAJ 3 CAZ CAK H14 CONECT CAK 3 CAJ CBA H15 CONECT CBA 3 CAK CAQ CBG CONECT CAQ 4 CBA CAP H17 H18 CONECT CAP 4 CAQ CAT H19 H20 CONECT CAT 4 CAP CBI H21 H22 CONECT CBI 4 CAT CAF CBG CBF CONECT CAF 4 CBI H23 H24 H25 CONECT CBG 4 CBA CBI CAU H26 CONECT CAU 4 CBG CAS H27 H28 CONECT CAS 4 CAU CBF H29 H30 CONECT CBF 4 CBI CAS CBD H31 CONECT CBD 4 CBF CAE CBE H32 CONECT CAE 4 CBD H33 H34 H35 CONECT CBE 4 CBD CAX CAR H36 CONECT CAX 4 CBE CBH H37 H38 CONECT CBH 4 CAX CAN OAI CAM CONECT CAN 4 CBH CAD H39 H40 CONECT CAD 4 CAN H41 H42 H43 CONECT OAI 2 CBH H44 CONECT CAM 4 CBH CAC H45 H46 CONECT CAC 4 CAM H47 H48 H49 CONECT CAR 4 CBE CAO H50 H51 CONECT CAO 4 CAR CAL H52 H53 CONECT CAL 4 CAO CAB H54 H55 CONECT CAB 4 CAL H56 H57 H58 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CBB CONECT H4 1 OAG CONECT H6 1 CAA CONECT H8 1 CAA CONECT H9 1 CBC CONECT H10 1 OAH CONECT H11 1 CAW CONECT H12 1 CAW CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 CAT CONECT H22 1 CAT CONECT H23 1 CAF CONECT H24 1 CAF CONECT H25 1 CAF CONECT H26 1 CBG CONECT H27 1 CAU CONECT H28 1 CAU CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CBF CONECT H32 1 CBD CONECT H33 1 CAE CONECT H34 1 CAE CONECT H35 1 CAE CONECT H36 1 CBE CONECT H37 1 CAX CONECT H38 1 CAX CONECT H39 1 CAN CONECT H40 1 CAN CONECT H41 1 CAD CONECT H42 1 CAD CONECT H43 1 CAD CONECT H44 1 OAI CONECT H45 1 CAM CONECT H46 1 CAM CONECT H47 1 CAC CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAR CONECT H51 1 CAR CONECT H52 1 CAO CONECT H53 1 CAO CONECT H54 1 CAL CONECT H55 1 CAL CONECT H56 1 CAB CONECT H57 1 CAB CONECT H58 1 CAB END HET YS5 89 HETNAM YS5 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxy HETNAM 2 YS5 heptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3 HETNAM 3 YS5 -diol FORMUL YS5 C32 H54 O3 RESIDUE YSA 58 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C SBI HAT CONECT SBI 4 NAT OAD OAE O5' CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT O5' 2 SBI C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HAT 1 NAT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET YSA 58 HETSYN YSA TYROSYLADENYLATE HETNAM YSA 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE FORMUL YSA C19 H23 N7 O8 S1 RESIDUE YSD 77 CONECT CAB 4 CAK H1 H2 H3 CONECT CAK 4 CAB CBD H4 H5 CONECT CBD 4 CAK CAL OAH CAS CONECT CAL 4 CBD CAC H6 H7 CONECT CAC 4 CAL H8 H9 H10 CONECT OAH 2 CBD H11 CONECT CAS 4 CBD CAP H12 H13 CONECT CAP 4 CAS CAY H14 H15 CONECT CAY 4 CAP CAD CBC H16 CONECT CAD 4 CAY H17 H18 H19 CONECT CBC 4 CAY CAQ CBE H20 CONECT CAQ 4 CBC CAO H21 H22 CONECT CAO 4 CAQ CBB H23 H24 CONECT CBB 4 CAO CBE CAX H25 CONECT CBE 4 CBC CBB CAE CAR CONECT CAE 4 CBE H26 H27 H28 CONECT CAR 4 CBE CAM H29 H30 CONECT CAM 4 CAR CAN H31 H32 CONECT CAN 4 CAM CAX H33 H34 CONECT CAX 3 CBB CAN CAJ CONECT CAJ 3 CAX CAI H35 CONECT CAI 3 CAJ CAW H36 CONECT CAW 3 CAI CAU CAT CONECT CAU 4 CAW CBA H37 H38 CONECT CAT 4 CAW CAZ H39 H40 CONECT CAZ 4 CAT OAF CAV H41 CONECT OAF 2 CAZ H42 CONECT CAV 3 CAZ CAA CBA CONECT CAA 3 CAV H44 H45 CONECT CBA 4 CAU CAV OAG H47 CONECT OAG 2 CBA H48 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 OAH CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAY CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CBC CONECT H21 1 CAQ CONECT H22 1 CAQ CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 CBB CONECT H26 1 CAE CONECT H27 1 CAE CONECT H28 1 CAE CONECT H29 1 CAR CONECT H30 1 CAR CONECT H31 1 CAM CONECT H32 1 CAM CONECT H33 1 CAN CONECT H34 1 CAN CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAT CONECT H40 1 CAT CONECT H41 1 CAZ CONECT H42 1 OAF CONECT H44 1 CAA CONECT H45 1 CAA CONECT H47 1 CBA CONECT H48 1 OAG END HET YSD 77 HETNAM YSD (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl HETNAM 2 YSD ]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL YSD C28 H46 O3 RESIDUE YSH 39 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 N3 C6 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C1 C4 C20 CONECT C6 3 N2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 2 C8 N13 CONECT N13 1 C12 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 O21 END HET YSH 39 HETSYN YSH Y-700 HETNAM YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOX HETNAM 2 YSH YLIC ACID FORMUL YSH C16 H17 N3 O3 RESIDUE YSO 18 CONECT CAK 2 NAA CAC CONECT NAA 1 CAK CONECT CAC 3 CAK CAB C5 CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAL HAD CONECT CAL 3 CAD CAH HAL CONECT CAH 3 CAL NAM C5 CONECT NAM 3 CAH NAJ HAM CONECT NAJ 2 NAM CAE CONECT CAE 3 NAJ C5 NAI CONECT C5 3 CAC CAH CAE CONECT NAI 3 CAE HAI1 HAI2 CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAL 1 CAL CONECT HAM 1 NAM CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET YSO 18 HETNAM YSO 3-AMINO-1H-INDAZOLE-4-CARBONITRILE FORMUL YSO C8 H6 N4 RESIDUE YT3 1 END HET YT3 1 HETNAM YT3 YTTRIUM (III) ION FORMUL YT3 Y1 3+ RESIDUE YTB 21 CONECT O6 2 C5 HO6 CONECT C5 4 O6 C4 C1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C1 4 C5 N1 C2 H1 CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET YTB 21 HETNAM YTB (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol FORMUL YTB C5 H11 N1 O4 RESIDUE YTP 21 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 3 C4 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C6 H10 H10A H10B CONECT O11 2 C1 HO11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO11 1 O11 END HET YTP 21 HETNAM YTP 1-(4-hydroxy-3-methylphenyl)ethanone FORMUL YTP C9 H10 O2 RESIDUE YTR 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O14 CONECT C5 3 C4 C6 O16 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C3 C9 C12 CONECT O11 1 C9 CONECT C12 4 N10 H12 H12A H12B CONECT C13 4 C7 H13 H13A H13B CONECT O14 2 C4 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C5 C17 CONECT C17 4 O16 H17 H17A H17B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET YTR 32 HETNAM YTR 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL YTR C13 H15 N1 O3 RESIDUE YTT 42 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB HAB CONECT CBB 4 CAB CGB HBB HBBA CONECT CGB 3 CBB CD3 CD4 CONECT CD3 3 CGB CE3 HD3 CONECT CE3 3 CD3 CZB HE3 CONECT CZB 3 CE3 OHB CE4 CONECT OHB 2 CZB HOHB CONECT CE4 3 CZB CD4 HE4 CONECT CD4 3 CGB CE4 HD4 CONECT NB 3 CAB CA HNB CONECT NA 3 CB CAA HNA CONECT CAA 4 NA CA CBA HAA CONECT CA 3 NB CAA OA CONECT OA 1 CA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 HD2 CONECT CE2 3 CD2 CZA HE2 CONECT CZA 3 CE2 OHA CE1 CONECT OHA 2 CZA HOHA CONECT CE1 3 CZA CD1 HE1 CONECT CD1 3 CGA CE1 HD1 CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HOHB 1 OHB CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HNB 1 NB CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOHA 1 OHA CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET YTT 42 HETSYN YTT cyclo(tyrosyl-tyrosyl), Cyclo(tyr-tyr) HETNAM YTT (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione FORMUL YTT C18 H18 N2 O4 RESIDUE YTZ 25 CONECT O2 1 S1 CONECT S1 4 O2 O1 C4 N2 CONECT O1 1 S1 CONECT C4 3 S1 C3 C8 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C8 3 C4 C9 H3 CONECT C9 3 C8 C1 H4 CONECT C1 3 C2 C9 N1 CONECT N1 3 C1 H5 H6 CONECT N2 3 S1 C5 H7 CONECT C5 3 N2 S2 N3 CONECT S2 2 C5 C7 CONECT C7 3 S2 C6 H8 CONECT C6 3 C7 N3 H9 CONECT N3 2 C5 C6 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H7 1 N2 CONECT H8 1 C7 CONECT H9 1 C6 END HET YTZ 25 HETSYN YTZ Sulfathiazole HETNAM YTZ 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide FORMUL YTZ C9 H9 N3 O2 S2 RESIDUE YU7 38 CONECT CL 1 C10 CONECT C10 3 CL C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 4 C5 N2 H41C H42C CONECT N2 3 C4 C3 C11 CONECT C3 3 N2 C2 H3 CONECT C11 3 N2 C12 H11 CONECT C12 3 C11 C2 C13 CONECT C2 3 C3 C12 C1 CONECT C1 3 C2 N1 O1 CONECT N1 3 C1 O2 H1 CONECT O2 2 N1 H2 CONECT O1 1 C1 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2 1 O2 END HET YU7 38 HETNAM YU7 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrol HETNAM 2 YU7 e-3-carboxamide FORMUL YU7 C18 H15 Cl1 N2 O2 RESIDUE YUG 24 CONECT O 2 C1 C1' CONECT C1 3 O C2 C6 CONECT C2 3 C1 C3 BR2 CONECT BR4 1 C4 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H1 CONECT C4 3 BR4 C3 C5 CONECT BR3 1 C4' CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C1' 3 O C2' C6' CONECT C2' 3 C1' C3' BR1 CONECT BR2 1 C2 CONECT C3' 3 C2' C4' H4 CONECT C4' 3 BR3 C3' C5' CONECT BR1 1 C2' CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT H1 1 O3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C3' CONECT H5 1 C5' CONECT H6 1 C6' END HET YUG 24 HETNAM YUG 2,6-dibromo-3-(2,4-dibromophenoxy)phenol FORMUL YUG C12 H6 Br4 O2 RESIDUE YUN 38 CONECT CAL 3 CAX CAY H1 CONECT CAX 3 CAL BR CAH CONECT BR 1 CAX CONECT CAH 3 CAX CAF H2 CONECT CAF 3 CAH CAI H3 CONECT CAI 3 CAF CAY H4 CONECT CAY 3 CAL CAI NAT CONECT NAT 3 CAY C6 H5 CONECT C6 3 NAT C5 N1 CONECT C5 3 C6 CAM C4 CONECT CAM 3 C5 CAZ H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H7 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 CAK CONECT CAK 3 C4 CAJ H8 CONECT CAJ 3 CAK CAZ H9 CONECT CAZ 3 CAM CAJ NAS CONECT NAS 3 CAZ CAW H10 CONECT CAW 3 NAS OAC CAO CONECT OAC 1 CAW CONECT CAO 4 CAW CAN H11 H12 CONECT CAN 4 CAO H13 H14 H15 CONECT H1 1 CAL CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAI CONECT H5 1 NAT CONECT H6 1 CAM CONECT H7 1 C2 CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 NAS CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAN END HET YUN 38 HETNAM YUN N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide FORMUL YUN C17 H15 Br1 N4 O1 RESIDUE YVN 66 CONECT OBH 1 PBF CONECT PBF 4 OBH OBI OBG OBE CONECT OBI 2 PBF HOBI CONECT OBG 2 PBF HOBG CONECT OBE 2 PBF CBD CONECT CBD 3 OBE CBC CBJ CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD CBK HBJ CONECT CBK 3 CBJ CBA HBK CONECT CBA 3 CBB CBK CAZ CONECT CAZ 4 CBA CAF CAG HAZ CONECT CAF 4 CAZ CAC CAG HAF CONECT CAC 3 CAF OAD NAB CONECT OAD 1 CAC CONECT NAB 3 CAC CAA HNAB CONECT CAA 4 NAB HAA1 HAA2 HAA3 CONECT CAG 4 CAZ CAF CAH HAG CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 4 NAJ CAW CAL HAK CONECT CAW 4 CAK CAX CAY HAW CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAY 4 CAW HAY1 HAY2 HAY3 CONECT CAL 3 CAK OAM NAN CONECT OAM 1 CAL CONECT NAN 3 CAL CAO HNAN CONECT CAO 4 NAN CAT CAP HAO CONECT CAT 3 CAO OAV NAU CONECT OAV 1 CAT CONECT NAU 3 CAT HAU1 HAU2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP OAS NAR CONECT OAS 1 CAQ CONECT NAR 3 CAQ HAR1 HAR2 xxCONECT HOBI 1 OBI xxCONECT HOBG 1 OBG CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HAZ 1 CAZ CONECT HAF 1 CAF CONECT HNAB 1 NAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAU1 1 NAU CONECT HAU2 1 NAU CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 NAR CONECT HAR2 1 NAR END HET YVN 66 HETNAM YVN N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)p HETNAM 2 YVN henyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide FORMUL YVN C21 H30 N5 O9 P1 RESIDUE YVQ 35 CONECT CAV 3 CAF CAU CAR CONECT CAF 3 CAV CAB HAF CONECT CAB 3 CAF CAA HAB CONECT CAA 3 CAB CAE HAA CONECT CAE 3 CAA CAU HAE CONECT CAU 3 CAV CAE NAO CONECT NAO 3 CAU CAI H12 CONECT CAI 3 NAO CAR HAI CONECT CAR 3 CAV CAI CAS CONECT CAS 3 CAR CAD NAW CONECT CAD 3 CAS NAM HAD CONECT NAM 2 CAD CAT CONECT CAT 3 NAM CAG NAW CONECT CAG 3 CAT NAL HAG CONECT NAL 2 CAG CAQ CONECT NAW 3 CAS CAT CAJ CONECT CAJ 3 NAW CAQ HAJ CONECT CAQ 3 NAL CAJ CAP CONECT CAP 3 CAQ CAC CAH CONECT CAC 3 CAP NAK HAC CONECT CAH 3 CAP NAN HAH CONECT NAN 2 CAH NAK CONECT NAK 3 CAC NAN HAK CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAK 1 NAK CONECT H12 1 NAO END HET YVQ 35 HETNAM YVQ 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRA HETNAM 2 YVQ ZINE FORMUL YVQ C17 H12 N6 RESIDUE YX0 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 C1' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O5' 2 C5' H5' CONECT C5' 3 O5' C6' C4' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 3 C5' C3' N CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' O CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT O 2 C2' N CONECT N 3 C4' O H CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H5' 1 O5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H3' 1 C3' CONECT H 1 N END HET YX0 39 HETNAM YX0 [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl] HETNAM 2 YX0 methyl 6-deoxy-alpha-L-galactopyranoside FORMUL YX0 C12 H19 N1 O7 RESIDUE YX1 35 CONECT O3 2 C3 H3 CONECT C3 4 O3 C4 C2 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HC CONECT C2 4 C3 C1 N2 H2 CONECT N2 3 C2 CAM HD CONECT CAM 3 N2 OAG NAN CONECT OAG 1 CAM CONECT NAN 3 CAM CAH NAO CONECT CAH 4 NAN HAH1 HAH2 HAH3 CONECT NAO 3 NAN OAP HAO CONECT OAP 2 NAO HAP CONECT H3 1 O3 CONECT HA 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HC 1 O1 CONECT HD 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAO 1 NAO CONECT HAP 1 OAP END HET YX1 35 HETNAM YX1 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino HETNAM 2 YX1 }-beta-D-glucopyranose FORMUL YX1 C8 H17 N3 O7 RESIDUE YYA 34 CONECT C 3 O CA OXT CONECT N 3 CA CN H1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CE 3 CZ CD2 HE CONECT CH 3 CT CZ HH CONECT CN 4 N HN HNA H8 CONECT CT 3 CH HT HTA CONECT CZ 3 CE CH HZ CONECT CD1 4 CG2 HD1 HD1A HD1B CONECT CD2 4 CE CG2 HD2 HD2A CONECT OG1 2 CB HOG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT OXT 2 C HXT CONECT H1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HE 1 CE CONECT HH 1 CH CONECT HN 1 CN CONECT HNA 1 CN CONECT H8 1 CN CONECT HT 1 CT CONECT HTA 1 CT CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET YYA 34 HETNAM YYA 2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1 HETNAM 2 YYA -yl]-L-xylonic acid FORMUL YYA C11 H19 N1 O3 RESIDUE YYG 69 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C12 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C11 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N9 C5 N3 CONECT C10 4 C11 H101 H102 H103 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 H191 H192 H193 CONECT N20 3 C15 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H241 H242 H243 xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN20 1 N20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET YYG 69 HETSYN YYG MODIFIED GUANOSINE-5'-PHOSPHATE HETNAM YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4, HETNAM 2 YYG 8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTY HETNAM 3 YYG RIC ACID METHYL ESTER FORMUL YYG C21 H29 N6 O12 P1 RESIDUE YYY 39 CONECT O3B 2 PB H3B CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 xxCONECT H3B 1 O3B xxCONECT H2B 1 O2B xxCONECT H2A 1 O2A END HET YYY 39 HETNAM YYY DEOXYCYTIDINE DIPHOSPHATE FORMUL YYY C9 H15 N3 O10 P2 RESIDUE YZ6 67 CONECT O4 1 C11 CONECT C11 3 O4 C07 N CONECT C07 4 C11 O6 C06 H1 CONECT O6 2 C07 C25 CONECT C25 4 O6 H2 H3 H4 CONECT C06 4 C07 O2 C05 H5 CONECT O2 2 C06 H6 CONECT C05 4 C06 O3 C04 H7 CONECT O3 2 C05 H8 CONECT C04 4 C05 O1 C03 H9 CONECT O1 2 C04 H10 CONECT C03 3 C04 C02 H11 CONECT C02 3 C03 C01 H12 CONECT C01 4 C02 C10 C09 C08 CONECT C10 4 C01 H13 H14 H15 CONECT C09 4 C01 H16 H17 H18 CONECT C08 4 C01 H19 H20 H21 CONECT N 3 C11 C12 H22 CONECT C12 4 N C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C16 C15 H27 CONECT C16 3 C14 C19 O5 CONECT C19 3 C16 C18 H28 CONECT C18 3 C19 C17 H29 CONECT C17 3 C18 O5 H30 CONECT O5 2 C16 C17 CONECT C15 3 C14 C24 C20 CONECT C24 3 C15 C23 H31 CONECT C23 3 C24 C22 H32 CONECT C22 3 C23 C21 H33 CONECT C21 3 C22 C20 H34 CONECT C20 3 C15 C21 H35 CONECT H1 1 C07 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C06 CONECT H6 1 O2 CONECT H7 1 C05 CONECT H8 1 O3 CONECT H9 1 C04 CONECT H10 1 O1 CONECT H11 1 C03 CONECT H12 1 C02 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C09 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C19 CONECT H29 1 C18 CONECT H30 1 C17 CONECT H31 1 C24 CONECT H32 1 C23 CONECT H33 1 C22 CONECT H34 1 C21 CONECT H35 1 C20 END HET YZ6 67 HETNAM YZ6 (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl] HETNAM 2 YZ6 -2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enami HETNAM 3 YZ6 de FORMUL YZ6 C25 H35 N1 O6 RESIDUE YZ9 27 CONECT C3 4 C11 H31 H32 H33 CONECT C11 4 C3 O2 H111 H112 CONECT O1 1 C12 CONECT O2 2 C11 C12 CONECT C6 3 C2 C10 H6 CONECT C5 3 C2 C9 H5 CONECT C4 3 C1 C8 H4 CONECT O3 2 C1 C7 CONECT C2 3 C6 C5 C1 CONECT C1 3 C4 O3 C2 CONECT C7 3 O3 O5 C9 CONECT C12 3 O1 O2 C9 CONECT O4 2 C8 HO4 CONECT O5 1 C7 CONECT C10 3 C6 C8 H10 CONECT C9 3 C5 C7 C12 CONECT C8 3 C4 O4 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H10 1 C10 END HET YZ9 27 HETNAM YZ9 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER FORMUL YZ9 C12 H10 O5 RESIDUE YZE 53 CONECT C2 3 C4 H2 H2A CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 N10 H6 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT N10 3 C6 C11 HN10 CONECT C11 3 N10 N12 O31 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C28 H13 CONECT C14 4 C13 C15 H14 H23 CONECT C15 4 C14 C16 H15 H24 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 O27 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 I24 C25 CONECT I24 1 C23 CONECT C25 3 C23 C26 H25 CONECT C26 3 C20 C25 H26 CONECT O27 1 C19 CONECT C28 3 C13 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO30 1 O30 CONECT H23 1 C14 CONECT H24 1 C15 END HET YZE 53 HETNAM YZE N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4- HETNAM 2 YZE iodophenyl)carbonyl]-L-lysine FORMUL YZE C19 H24 I1 N3 O6 RESIDUE Z 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 xxCONECT HOP3 1 OP3 END HET Z 32 HETSYN Z 2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE HETNAM Z 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 Z PYRIMIDIN-2(1H)-ONE FORMUL Z C9 H13 N2 O7 P1 RESIDUE Z00 51 CONECT C1 3 S2 C10 C11 CONECT S2 4 C1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 3 S2 C13 H5 CONECT C6 4 C7 N27 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C1 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C13 3 N5 S14 N17 CONECT S14 2 C13 C15 CONECT C15 3 S14 N16 C18 CONECT N16 2 C15 N17 CONECT N17 2 C13 N16 CONECT C18 4 C15 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C22 N24 H21 CONECT C22 3 C21 C26 C28 CONECT C23 3 N24 C25 N27 CONECT N24 2 C21 C23 CONECT C25 3 C23 C26 CL CONECT C26 3 C22 C25 H26 CONECT N27 3 C6 C23 H27 CONECT C28 4 C22 F29 F30 F31 CONECT F29 1 C28 CONECT F30 1 C28 CONECT F31 1 C28 CONECT CL 1 C25 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H5 1 N5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H27 1 N27 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 END HET Z00 51 HETNAM Z00 4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]E HETNAM 2 Z00 THYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESUL HETNAM 3 Z00 FONAMIDE FORMUL Z00 C19 H19 Cl1 F3 N5 O2 S2 RESIDUE Z01 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA N1 H25 H25A CONECT N1 3 CB C1 HN27 CONECT C1 3 N1 O1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C1 CONECT C2 4 C1 C23 C21 C22 CONECT C23 4 C2 H76 H76A H76B CONECT C21 4 C2 H78 H78A H78B CONECT C22 4 C2 H80 H80A H80B CONECT H 1 N CONECT HA 1 CA CONECT H25 1 CB CONECT H25A 1 CB CONECT HN27 1 N1 CONECT H76 1 C23 CONECT H76A 1 C23 CONECT H76B 1 C23 CONECT H78 1 C21 CONECT H78A 1 C21 CONECT H78B 1 C21 CONECT H80 1 C22 CONECT H80A 1 C22 CONECT H80B 1 C22 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET Z01 29 HETNAM Z01 3-[(2,2-dimethylpropanoyl)amino]-L-alanine FORMUL Z01 C8 H16 N2 O3 RESIDUE Z02 32 CONECT N01 3 C10 O19 O20 CONECT N02 3 C11 HN02 HN0A CONECT N03 3 C07 C12 HN03 CONECT N04 2 C13 C14 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N03 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 N01 C05 C09 CONECT C11 3 N02 C06 O18 CONECT C12 4 N03 C13 H12 H12A CONECT C13 3 N04 C12 C17 CONECT C14 3 N04 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N01 CONECT O20 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN03 1 N03 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET Z02 32 HETNAM Z02 5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide FORMUL Z02 C13 H12 N4 O3 RESIDUE Z04 46 CONECT N01 3 C11 C16 HN01 CONECT N02 3 C15 HN02 HN0A CONECT N03 2 C18 C19 CONECT N04 2 C19 C20 CONECT N05 3 C13 C21 C23 CONECT N06 3 C19 HN06 HN0B CONECT N07 3 C14 O27 O28 CONECT C08 3 C09 C14 H08 CONECT C09 3 C08 C11 C15 CONECT C11 3 N01 C09 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N05 C12 C14 CONECT C14 3 N07 C08 C13 CONECT C15 3 N02 C09 O25 CONECT C16 4 N01 C17 H16 H16A CONECT C17 3 C16 C18 C20 CONECT C18 3 N03 C17 H18 CONECT C19 3 N03 N04 N06 CONECT C20 3 N04 C17 H20 CONECT C21 4 N05 C22 H21 H21A CONECT C22 4 C21 O26 H22 H22A CONECT C23 4 N05 C24 H23 H23A CONECT C24 4 C23 O26 H24 H24A CONECT O25 1 C15 CONECT O26 2 C22 C24 CONECT O27 1 N07 CONECT O28 1 N07 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET Z04 46 HETNAM Z04 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4 HETNAM 2 Z04 -yl)-5-nitrobenzamide FORMUL Z04 C16 H19 N7 O4 RESIDUE Z06 28 CONECT O10 1 C8 CONECT C8 3 O10 C9 N7 CONECT C9 4 C8 H91C H92C H93C CONECT N7 3 C8 C6 H7 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 B14 C3 CONECT B14 4 C4 O15 O16 OXT CONECT O15 2 B14 H15 CONECT O16 2 B14 H16 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C11 CONECT C11 3 C2 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT OXT 2 B14 HXT CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H15 1 O15 CONECT H16 1 O16 CONECT HXT 1 OXT CONECT H12 1 O12 END HET Z06 28 HETNAM Z06 (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron FORMUL Z06 C9 H11 B1 N1 O6 1- RESIDUE Z0A 32 CONECT N1 3 C1 H1 H18 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C5 C7 H5 CONECT C4 4 C1 C8 H6 H7 CONECT C5 3 C3 O1 N2 CONECT O1 1 C5 CONECT N2 3 C5 C6 H8 CONECT C6 4 N2 C7 H9 H10 CONECT C7 4 C3 C6 H11 H12 CONECT C8 4 C4 C9 H13 H14 CONECT C9 3 C8 C10 O2 CONECT C10 4 C9 H15 H16 H17 CONECT O2 1 C9 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N2 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 N1 END HET Z0A 32 HETNAM Z0A (3S)-3-[(2R)-2-amino-5-oxohexyl]pyrrolidin-2-one FORMUL Z0A C10 H18 N2 O2 RESIDUE Z0B 19 CONECT CAO 3 CAN CAL CAM CONECT CAN 3 CAO CAH CAK CONECT CAH 3 CAN CAD HAH CONECT CAD 3 CAH N HAD CONECT CAL 3 CAO N HAL CONECT CAC 3 CAG SAK HAC CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAO CAG CAJ CONECT CAJ 3 CAM NAC SAK CONECT NAC 2 CAJ CAK CONECT SAK 2 CAC CAJ CONECT CAK 3 CAN NAC HAK CONECT N 2 CAD CAL CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG END HET Z0B 19 HETNAM Z0B thieno[2,3-c][2,6]naphthyridine FORMUL Z0B C10 H6 N2 S1 RESIDUE Z0M 52 CONECT CAZ 4 CAN SAZ HAZ1 HAZ2 CONECT CAN 4 CAZ CAL HAN1 HAN2 CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HAK CONECT CAB 4 OAG CAA CAC HAB CONECT OAG 2 CAB HAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI1 HAI2 CONECT OAJ 2 CAI HAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 NAE NAO CAC CONECT NAO 2 CAD CAP CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAC 4 NAK CAB CAD HAC CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT SAZ 2 CAZ HAZ CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 SAZ CONECT HAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAA 1 CAA CONECT HAH 1 OAH CONECT HAF 1 CAF CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET Z0M 52 HETSYN Z0M GLCNACSTATIN F HETNAM Z0M N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P HETNAM 2 Z0M HENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-Y HETNAM 3 Z0M L]-3-SULFANYLPROPANAMIDE FORMUL Z0M C19 H25 N3 O4 S1 RESIDUE Z0O 34 CONECT O 1 C CONECT C 3 O N3 N CONECT N3 3 C C9 H3 CONECT C9 4 N3 C12 C11 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT N 3 C C1 H CONECT C1 3 N C8 C2 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C3 N2 CONECT C3 3 C6 C2 N1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C5 CONECT C5 3 N2 C4 H5 CONECT C4 3 C5 N1 H4 CONECT N1 2 C3 C4 CONECT H3 1 N3 CONECT H 1 N CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 END HET Z0O 34 HETNAM Z0O 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA FORMUL Z0O C13 H16 N4 O1 RESIDUE Z0W 20 CONECT C2 3 N3 N1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 N2 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N2 3 C5 C12 HN2 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET Z0W 20 HETNAM Z0W 5H-pyrimido[5,4-b]indole FORMUL Z0W C10 H7 N3 RESIDUE Z10 38 CONECT F15 1 C14 CONECT C14 3 F15 C13 C7 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 C10 C7 CONECT C10 3 C8 C21 C17 CONECT C21 3 C10 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C10 C18 H17 CONECT C7 3 C14 C8 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C16 B H3 CONECT C16 4 C3 H161 H162 H163 CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXT 2 B HXT CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT END HET Z10 38 HETNAM Z10 [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl] HETNAM 2 Z10 -trihydroxy-boron FORMUL Z10 C15 H16 B1 F1 N1 O4 1- RESIDUE Z12 43 CONECT CL32 1 C31 CONECT C31 3CL32 C30 C25 CONECT C30 3 C31 C28 H30 CONECT C28 3 C30 CL29 C27 CONECT CL29 1 C28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C31 C26 S20 CONECT S20 4 C25 O21 O22 N23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT N23 3 S20 C13 HN23 CONECT C13 3 N23 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 C15 C18 O11 CONECT C18 3 C17 CL19 C12 CONECT CL19 1 C18 CONECT C12 3 C13 C18 H12 CONECT O11 2 C17 C8 CONECT C8 3 O11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C5 CONECT C5 3 C6 N10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HN23 1 N23 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET Z12 43 HETNAM Z12 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl HETNAM 2 Z12 ]benzenesulfonamide FORMUL Z12 C21 H12 Cl4 N2 O3 S1 RESIDUE Z14 50 CONECT N01 3 C11 C16 HN01 CONECT N02 3 C15 HN02 HN0A CONECT N03 2 C18 C19 CONECT N04 2 C19 C20 CONECT N05 3 C13 C21 C23 CONECT N06 3 C25 HN06 HN0B CONECT N07 3 C19 HN07 HN0C CONECT N08 3 C14 O27 O28 CONECT C09 3 C10 C14 H09 CONECT C10 3 C09 C11 C15 CONECT C11 3 N01 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N05 C12 C14 CONECT C14 3 N08 C09 C13 CONECT C15 3 N02 C10 O26 CONECT C16 4 N01 C17 H16 H16A CONECT C17 3 C16 C18 C20 CONECT C18 3 N03 C17 H18 CONECT C19 3 N03 N04 N07 CONECT C20 3 N04 C17 H20 CONECT C21 4 N05 C22 H21 H21A CONECT C22 4 C21 C25 H22 H22A CONECT C23 4 N05 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N06 C22 C24 H25 CONECT O26 1 C15 CONECT O27 1 N08 CONECT O28 1 N08 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT HN07 1 N07 CONECT HN0C 1 N07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 END HET Z14 50 HETNAM Z14 4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)me HETNAM 2 Z14 thyl]amino}-5-nitrobenzamide FORMUL Z14 C17 H22 N8 O3 RESIDUE Z15 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z15 35 HETNAM Z15 (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glu HETNAM 2 Z15 citol FORMUL Z15 C12 H15 Cl1 O7 RESIDUE Z16 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z16 35 HETNAM Z16 (1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glu HETNAM 2 Z16 citol FORMUL Z16 C12 H15 Cl1 O7 RESIDUE Z17 33 CONECT C1 4 C2 C11 H1 H2 CONECT C2 3 C1 O2 O4 CONECT C3 3 C5 O1 C9 CONECT N1 3 C7 H3 H4 CONECT N2 3 C7 C10 H5 CONECT C4 4 N5 H6 H7 H8 CONECT C5 3 C3 N3 C11 CONECT C6 4 C11 H9 H10 H11 CONECT O1 1 C3 CONECT N3 2 C5 N5 CONECT O2 1 C2 CONECT C7 3 N1 N2 N4 CONECT O3 1 C10 CONECT N4 2 C7 C8 CONECT O4 2 C2 H13 CONECT C8 3 N4 C9 N5 CONECT C9 3 C3 C8 C10 CONECT N5 3 C4 N3 C8 CONECT C10 3 N2 O3 C9 CONECT C11 4 C1 C5 C6 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 N2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H13 1 O4 CONECT H14 1 C11 END HET Z17 33 HETNAM Z17 (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy HETNAM 2 Z17 rimido[4,5-c]pyridazin-3-yl)butanoic acid FORMUL Z17 C11 H13 N5 O4 RESIDUE Z19 21 CONECT N1 2 N2 C5 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 N7 O9 CONECT N7 3 C6 N8 HN7 CONECT N8 3 N7 HN8 HN8A CONECT O9 1 C6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C4 C12 H13 CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET Z19 21 HETNAM Z19 1H-indazole-3-carbohydrazide FORMUL Z19 C8 H8 N4 O1 RESIDUE Z20 35 CONECT O24 1 N22 CONECT N22 3 O24 O23 C18 CONECT O23 1 N22 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 O25 C16 CONECT O25 2 C17 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C19 3 C18 C14 H4 CONECT C14 3 C15 C19 C13 CONECT C13 3 C14 C11 H5 CONECT C11 3 C13 C10 S12 CONECT C10 3 C11 O21 N9 CONECT O21 1 C10 CONECT N9 3 C10 C8 H14 CONECT S12 2 C11 C8 CONECT C8 3 N9 S12 N7 CONECT N7 2 C8 C2 CONECT C2 3 N7 C3 C1 CONECT C3 3 C2 CL1 C4 CONECT CL1 1 C3 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C1 H12 CONECT C1 3 C2 C6 H13 CONECT H1 1 O25 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C19 CONECT H5 1 C13 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C1 CONECT H14 1 N9 END HET Z20 35 HETNAM Z20 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrob HETNAM 2 Z20 enzylidene)-1,3-thiazolidin-4-one FORMUL Z20 C16 H10 Cl1 N3 O4 S1 RESIDUE Z21 27 CONECT BR 1 C CONECT C 3 BR C1 N CONECT C1 3 C C2 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C6 C5 CONECT C6 4 N2 C7 H61C H62C CONECT C7 4 C6 H71C H72C H73C CONECT C5 3 N2 N1 C8 CONECT N1 2 C5 C3 CONECT C3 3 C2 N1 C4 CONECT C4 3 C3 N H4 CONECT N 2 C C4 CONECT C8 3 C5 C9 N3 CONECT C9 3 C8 N5 N4 CONECT N5 3 C9 H51N H52N CONECT N4 2 C9 O CONECT O 2 N4 N3 CONECT N3 2 C8 O CONECT H1 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H4 1 C4 CONECT H51N 1 N5 CONECT H52N 1 N5 END HET Z21 27 HETNAM Z21 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5 HETNAM 2 Z21 -oxadiazol-3-amine FORMUL Z21 C10 H9 Br1 N6 O1 RESIDUE Z22 12 CONECT S 2 S2 C CONECT S2 4 S O1 O2 C2 CONECT C 4 S H HA HB CONECT O1 1 S2 CONECT O2 1 S2 CONECT C2 4 S2 H2 H3 H4 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C2 CONECT HA 1 C CONECT HB 1 C END HET Z22 12 HETSYN Z22 S-Methyl methanethiosulfonate HETNAM Z22 S-methyl methanesulfonothioate FORMUL Z22 C2 H6 O2 S2 RESIDUE Z23 48 CONECT C1 3 C2 C6 H29 CONECT C2 3 C1 C3 C23 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H31 CONECT C6 3 C1 C5 H32 CONECT O7 2 C4 C8 CONECT C8 3 O7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C13 O14 CONECT C11 3 C8 C12 F26 CONECT C12 3 C11 C13 C27 CONECT C13 3 C10 C12 F28 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H33 CONECT C17 3 C16 C18 H34 CONECT C18 3 C17 C19 H35 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H36 CONECT C21 3 C19 N22 N38 CONECT N22 3 C21 H39 H46 CONECT C23 3 C2 N24 N25 CONECT N24 3 C23 H40 H48 CONECT N25 3 C23 H41 H47 CONECT F26 1 C11 CONECT C27 4 C12 H42 H43 H44 CONECT F28 1 C13 CONECT N38 3 C21 H49 H50 CONECT H29 1 C1 CONECT H30 1 C3 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H39 1 N22 CONECT H46 1 N22 CONECT H40 1 N24 CONECT H48 1 N24 CONECT H41 1 N25 CONECT H47 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H49 1 N38 CONECT H50 1 N38 END HET Z23 48 HETSYN Z23 ZK-805623 HETNAM Z23 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE FORMUL Z23 C20 H19 F2 N5 O2 2+ RESIDUE Z25 27 CONECT O3 1 C9 CONECT C9 3 O3 O4 C8 CONECT O4 2 C9 H1 CONECT C8 4 C9 C7 H2 H3 CONECT C7 4 C8 C5 H4 H5 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N4 2 C5 N3 CONECT N3 3 N4 C2 H6 CONECT C2 3 C3 N3 N2 CONECT N2 2 C2 C1 CONECT C1 3 N2 N5 N1 CONECT N5 3 C1 H7 H8 CONECT N1 3 C4 C1 H9 CONECT H1 1 O4 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 N5 CONECT H8 1 N5 CONECT H9 1 N1 CONECT H6 1 N3 END HET Z25 27 HETNAM Z25 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]p HETNAM 2 Z25 yridazin-3-yl)propanoic acid FORMUL Z25 C9 H9 N5 O4 RESIDUE Z27 43 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 S11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C6 CONECT C5 3 S1 C4 C9 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 CL10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C5 C8 H9 CONECT CL10 1 C7 CONECT S11 2 C2 C17 CONECT C12 3 C13 C18 H12 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 S11 C15 C18 CONECT C18 3 C12 C17 H18 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 C13 S19 HN22 CONECT C24 3 S19 C25 C33 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C32 CONECT C28 4 C27 F29 F30 F31 CONECT F29 1 C28 CONECT F30 1 C28 CONECT F31 1 C28 CONECT C32 3 C27 C33 H32 CONECT C33 3 C24 C32 CL34 CONECT CL34 1 C33 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 END HET Z27 43 HETNAM Z27 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl HETNAM 2 Z27 )sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide FORMUL Z27 C20 H10 Cl3 F3 N2 O2 S3 RESIDUE Z2M 28 CONECT C 3 O C12 H CONECT N 2 N1 C4 CONECT O 2 C C1 CONECT C1 3 O C2 C11 CONECT N1 3 N C5 HN1 CONECT C2 3 C1 C3 C7 CONECT N2 2 C5 C6 CONECT C3 3 C2 C4 C5 CONECT C4 3 N C3 C8 CONECT C5 3 N1 N2 C3 CONECT C6 3 N2 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C4 C9 C10 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C1 C12 H11 CONECT C12 3 C C11 H12 CONECT H 1 C CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET Z2M 28 HETNAM Z2M 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine FORMUL Z2M C13 H11 N3 O1 RESIDUE Z2T 38 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C7 4 O4 H7 H7A H7B CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z2T 38 HETNAM Z2T (1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl) HETNAM 2 Z2T -D-glucitol FORMUL Z2T C13 H17 Cl1 O7 RESIDUE Z30 37 CONECT N1 2 N2 C13 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C12 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C11 H6 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C6 C12 H11 H11A CONECT C12 3 C3 C11 C13 CONECT C13 3 N1 C12 C14 CONECT C14 3 C13 N15 O17 CONECT N15 3 C14 N16 HN15 CONECT N16 3 N15 HN16 HN1A CONECT O17 1 C14 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN15 1 N15 CONECT HN16 1 N16 CONECT HN1A 1 N16 END HET Z30 37 HETNAM Z30 (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carb HETNAM 2 Z30 ohydrazide FORMUL Z30 C12 H20 N4 O1 RESIDUE Z31 37 CONECT C1 3 C2 H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 S6 N9 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C11 CONECT C8 3 C7 N9 N10 CONECT N9 2 C5 C8 CONECT N10 3 C8 HN10 HN1A CONECT C11 3 C7 C12 O22 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C15 C20 H21 CONECT O22 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET Z31 37 HETNAM Z31 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naph HETNAM 2 Z31 thalen-2-yl)methanone FORMUL Z31 C17 H15 N3 O1 S1 RESIDUE Z34 62 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 F2 C4 CONECT F2 1 C3 CONECT C4 3 C3 N5 O2 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 O1 CONECT O11 2 C16 H11 CONECT O1 2 C6 C11 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 O11 C11 C15 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 H111 CONECT N12 3 C17 H121 H122 CONECT O2 2 C4 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C30 C28 CONECT C30 4 N21 H301 H302 H303 CONECT N22 2 C27 C29 CONECT C28 4 N21 C29 H281 H282 CONECT C29 4 N22 C28 H291 H292 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 H321 H322 CONECT C33 3 C32 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C36 4 N31 H361 H362 H363 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H111 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 O35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET Z34 62 HETNAM Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFL HETNAM 2 Z34 UORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOX HETNAM 3 Z34 Y]PYRIDIN-4-YL]-N-METHYLGLYCINE FORMUL Z34 C25 H24 F2 N6 O5 RESIDUE Z3E 30 CONECT C 3 O CA OXT CONECT N 3 CA H2 H CONECT O 1 C CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 OG1 H7 H7A CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 C7 CB CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT H8 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET Z3E 30 HETNAM Z3E O-benzyl-L-threonine FORMUL Z3E C11 H15 N1 O3 RESIDUE Z3R 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 S9 C10 CONECT S9 2 C4 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 S15 CONECT S13 2 C12 C14 CONECT C14 3 C10 S13 H14 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 H181 H182 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H181 1 N18 CONECT H182 1 N18 END HET Z3R 26 HETNAM Z3R 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide FORMUL Z3R C11 H8 N2 O2 S3 RESIDUE Z46 34 CONECT N1 2 N2 C5 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 N7 O9 CONECT N7 3 C6 N8 HN7 CONECT N8 3 N7 HN8 HN8A CONECT O9 1 C6 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C4 C12 H13 H13A CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET Z46 34 HETNAM Z46 (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohyd HETNAM 2 Z46 razide FORMUL Z46 C11 H18 N4 O1 RESIDUE Z48 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N13 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 2 C5 C14 CONECT C14 3 C2 N13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C19 HN17 CONECT C19 3 N17 C20 C21 CONECT C20 3 C15 C19 H20 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C26 C28 H24 CONECT C26 4 C24 O27 H26 H26A CONECT O27 2 C26 HO27 CONECT C28 3 C24 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HN17 1 N17 END HET Z48 54 HETNAM Z48 N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenyla HETNAM 2 Z48 mino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide FORMUL Z48 C24 H23 N5 O2 RESIDUE Z57 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z57 35 HETNAM Z57 (1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-gluc HETNAM 2 Z57 itol FORMUL Z57 C12 H15 Br1 O7 RESIDUE Z59 48 CONECT C1 3 N2 C3 O11 CONECT N2 3 C1 C5 C20 CONECT C3 4 C1 C4 O17 H3 CONECT C4 4 C3 C6 O19 H4 CONECT C5 4 N2 C7 C23 H5 CONECT C6 3 C4 N8 O14 CONECT C7 3 C5 C12 C24 CONECT N8 3 C6 C18 HN8 CONECT S9 2 C10 C13 CONECT C10 3 S9 C15 C18 CONECT O11 1 C1 CONECT C12 3 C7 C21 H12 CONECT C13 3 S9 C16 H13 CONECT O14 1 C6 CONECT C15 3 C10 C16 H15 CONECT C16 3 C13 C15 H16 CONECT O17 2 C3 HO17 CONECT C18 4 N8 C10 H18 H18A CONECT O19 2 C4 HO19 CONECT C20 4 N2 C25 H20 H20A CONECT C21 3 C12 C27 H21 CONECT C23 4 C5 C25 H23 H23A CONECT C24 3 C7 C26 H24 CONECT C25 4 C20 C23 H25 H25A CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET Z59 48 HETNAM Z59 (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin- HETNAM 2 Z59 1-yl]-N-(thiophen-2-ylmethyl)butanamide FORMUL Z59 C19 H22 N2 O4 S1 RESIDUE Z5A 81 CONECT N1T 3 C2T C6T C1' CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 3 C4T C6T C7T CONECT C6T 3 N1T C5T H6T CONECT C7T 4 C5T H7T1 H7T2 H7T3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' NA3 H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 N1T O4' C2' H1' CONECT NA3 2 C3' N3B CONECT N3B 2 NA3 N3C CONECT N3C 1 N3B CONECT PA 4 O5' O1P O2P OPA CONECT O1P 1 PA CONECT O2P 1 PA CONECT OPA 2 PA PB CONECT PB 4 OPA O3P O4P OPB CONECT O3P 1 PB CONECT O4P 1 PB CONECT OPB 2 PB PC CONECT PC 4 OPB O5P O6P OPC CONECT O5P 1 PC CONECT O6P 1 PC CONECT OPC 2 PC PD CONECT PD 4 OPC O7P O8P OPD CONECT O7P 1 PD CONECT O8P 1 PD CONECT OPD 2 PD PE CONECT PE 4 OPD O9P OAP O5B CONECT O9P 1 PE CONECT OAP 1 PE CONECT O5B 2 PE C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B HO'3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B HO'2 CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT H3T 1 N3T CONECT H6T 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT H7T3 1 C7T CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO'3 1 O3' CONECT H2' 1 C2B CONECT HO'2 1 O2' CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET Z5A 81 HETNAM Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTA HETNAM 2 Z5A PHOSPHATE FORMUL Z5A C20 H24 N10 O22 P5 5- RESIDUE Z5K 40 CONECT O01 1 S02 CONECT S02 4 O01 N03 C11 O21 CONECT N03 3 S02 C04 H03 CONECT C04 4 N03 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 C09 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 H081 H082 H083 CONECT C09 4 N06 C10 H091 H092 CONECT C10 4 C09 H101 H102 H103 CONECT C11 3 S02 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 F15 F16 F17 CONECT F15 1 C14 CONECT F16 1 C14 CONECT F17 1 C14 CONECT C18 3 C13 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT O21 1 S02 CONECT H03 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H19 1 C19 END HET Z5K 40 HETNAM Z5K N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesul HETNAM 2 Z5K fonamide FORMUL Z5K C13 H19 F3 N2 O2 S1 RESIDUE Z5P 24 CONECT N13 3 C12 H131 H132 CONECT C10 3 C9 C11 H10 CONECT N4 3 C6 C3 N5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 N4 C7 C11 CONECT C3 3 N4 C2 H3 CONECT C12 4 N13 C11 H121 H122 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N5 H1 CONECT C11 3 C10 C6 C12 CONECT N5 2 N4 C1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET Z5P 24 HETNAM Z5P 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine FORMUL Z5P C10 H11 N3 RESIDUE Z60 28 CONECT CL 1 C15 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 H1N3 H2N3 CONECT C4 3 C2 C5 S8 CONECT C5 3 C4 C6 O7 CONECT C6 3 C5 S14 C17 CONECT O7 1 C5 CONECT S8 2 C4 C9 CONECT C9 3 N1 S8 N10 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H211 CONECT C12 3 C11 C13 H112 CONECT C13 3 C12 H113 H213 CONECT S14 2 C6 C15 CONECT C15 3 CL S14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C6 C16 H17 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 END HET Z60 28 HETNAM Z60 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-ch HETNAM 2 Z60 lorothiophen-2-yl)methanone FORMUL Z60 C11 H10 Cl1 N3 O1 S2 RESIDUE Z62 33 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT N19 3 C8 O20 O21 CONECT O20 1 N19 CONECT O21 1 N19 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET Z62 33 HETNAM Z62 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-ni HETNAM 2 Z62 trophenyl)methanone FORMUL Z62 C13 H12 N4 O3 S1 RESIDUE Z63 30 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET Z63 30 HETNAM Z63 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri HETNAM 2 Z63 din-4-yl)methanone FORMUL Z63 C12 H12 N4 O1 S1 RESIDUE Z64 47 CONECT C1 3 C6 N2 N10 CONECT C3 3 N2 N4 H3 CONECT C5 3 C6 N4 N9 CONECT C6 3 C1 C5 N7 CONECT N2 2 C1 C3 CONECT C8 3 N9 N7 H8 CONECT C11 4 N10 H11 H11A H11B CONECT C12 4 C13 N10 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT N10 3 C1 C11 C12 CONECT N4 2 C3 C5 CONECT N9 2 C5 C8 CONECT N7 3 C6 C8 HN7 CONECT C16 3 C15 C20 C17 CONECT C20 3 C16 C21 N19 CONECT C21 4 C20 H21 H21A H21B CONECT C17 3 C16 N18 C22 CONECT N18 3 C17 N19 HN18 CONECT N19 2 C20 N18 CONECT C22 3 C17 O23 C26 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 H26 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN7 1 N7 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN18 1 N18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET Z64 47 HETNAM Z64 N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-me HETNAM 2 Z64 thyl-7H-purin-6-amine FORMUL Z64 C18 H21 N7 O1 RESIDUE Z67 41 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 N20 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C13 HN8 CONECT O9 1 C6 CONECT C10 3 C11 C15 S16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT S16 4 C10 O17 N18 O19 CONECT O17 1 S16 CONECT N18 3 S16 HN18 HN1A CONECT O19 1 S16 CONECT N20 3 C6 C24 HN20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F28 CONECT C24 3 N20 C23 C25 CONECT C25 3 C24 C26 F27 CONECT C26 3 C21 C25 H26 CONECT F27 1 C25 CONECT F28 1 C23 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 END HET Z67 41 HETNAM Z67 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)am HETNAM 2 Z67 ino]-1,3-thiazole-5-carboxamide FORMUL Z67 C16 H13 F2 N5 O3 S2 RESIDUE Z68 42 CONECT C1 3 C2 C6 H1 CONECT N1 3 O1 C2 O2 CONECT O1 1 N1 CONECT S1 2 C8 C10 CONECT C2 3 C1 N1 C3 CONECT N2 2 C9 C10 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT N3 3 C10 C11 HN3 CONECT O3 1 C7 CONECT C4 3 C3 C5 C7 CONECT N4 3 C9 H1N4 H2N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 O3 C4 C8 CONECT C8 3 S1 C7 C9 CONECT C9 3 N2 N4 C8 CONECT C10 3 S1 N2 N3 CONECT C11 4 N3 C12 C16 H11 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 H113 H213 CONECT C14 4 C13 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C11 C15 H116 H216 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 END HET Z68 42 HETNAM Z68 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrop HETNAM 2 Z68 henyl)methanone FORMUL Z68 C16 H18 N4 O3 S1 RESIDUE Z69 238 CONECT O47 1 P46 CONECT P46 4 O47 O48 O49 O45 CONECT O48 2 P46 HO48 CONECT O49 2 P46 C50 CONECT C50 4 O49 C51 H50 H50A CONECT C51 4 C50 O52 C97 H51 CONECT O52 2 C51 C53 CONECT C53 4 O52 O54 C55 H53 CONECT O54 2 C53 HO54 CONECT C55 4 C53 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C56 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 C60 H59 H59A CONECT C60 4 C59 C61 H60 H60A CONECT C61 4 C60 C62 H61 H61A CONECT C62 4 C61 C63 H62 H62A CONECT C63 4 C62 C64 H63 H63A CONECT C64 4 C63 C65 H64 H64A CONECT C65 4 C64 C66 H65 H65A CONECT C66 4 C65 C67 H66 H66A CONECT C67 4 C66 C68 H67 H67A CONECT C68 4 C67 C69 H68 H68A CONECT C69 4 C68 H69 H69A H69B CONECT C97 4 C51 O70 H97 H97A CONECT O70 2 C97 C71 CONECT C71 4 O70 O72 C73 H71 CONECT O72 2 C71 HO72 CONECT C73 4 C71 C74 H73 H73A CONECT C74 4 C73 C75 H74 H74A CONECT C75 4 C74 C76 H75 H75A CONECT C76 4 C75 C77 H76 H76A CONECT C77 4 C76 C78 H77 H77A CONECT C78 4 C77 C79 H78 H78A CONECT C79 4 C78 C80 H79 H79A CONECT C80 4 C79 C81 H80 H80A CONECT C81 4 C80 C82 C83 H81 CONECT C82 4 C81 H82 H82A H82B CONECT C83 4 C81 C84 H83 H83A CONECT C84 4 C83 C85 H84 H84A CONECT C85 4 C84 C86 H85 H85A CONECT C86 4 C85 C87 H86 H86A CONECT C87 4 C86 C88 H87 H87A CONECT C88 4 C87 C89 H88 H88A CONECT C89 4 C88 C90 H89 H89A CONECT C90 4 C89 H90 H90A H90B CONECT O45 2 P46 C44 CONECT C44 4 O45 C24 C31 H44 CONECT C24 4 C44 C25 O23 H24 CONECT C25 4 C24 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 C27 O30 C31 H29 CONECT O30 2 C29 HO30 CONECT C31 4 C44 C29 O32 H31 CONECT O32 2 C31 C33 CONECT C33 4 O32 O34 C42 H33 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 C38 H35 CONECT C36 4 C35 O37 H36 H36A CONECT O37 2 C36 HO37 CONECT C38 4 C35 O39 C40 H38 CONECT O39 2 C38 HO39 CONECT C40 4 C38 O41 C42 H40 CONECT O41 2 C40 HO41 CONECT C42 4 C33 C40 O43 H42 CONECT O43 2 C42 HO43 CONECT O23 2 C24 C22 CONECT C22 4 O23 C91 O21 H22 CONECT C91 4 C22 O92 C93 H91 CONECT O92 2 C91 HO92 CONECT C93 4 C91 O94 C95 H93 CONECT O94 2 C93 HO94 CONECT C95 4 C93 O96 C20 H95 CONECT O96 2 C95 HO96 CONECT C20 4 C95 O21 C19 H20 CONECT O21 2 C22 C20 CONECT C19 4 C20 O18 H19 H19A CONECT O18 2 C19 C16 CONECT C16 4 O18 O17 C15 H16 CONECT O17 2 C16 HO17 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C09 H10 H10A CONECT C09 4 C10 C08 H09 H09A CONECT C08 4 C09 C07 H08 H08A CONECT C07 4 C08 C06 H07 H07A CONECT C06 4 C07 C05 H06 H06A CONECT C05 4 C06 C04 H05 H05A CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 C02 H03 H03A CONECT C02 4 C03 C01 H02 H02A CONECT C01 4 C02 H01 H01A H01B xxCONECT HO48 1 O48 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H53 1 C53 CONECT HO54 1 O54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H69B 1 C69 CONECT H97 1 C97 CONECT H97A 1 C97 CONECT H71 1 C71 CONECT HO72 1 O72 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H82B 1 C82 CONECT H83 1 C83 CONECT H83A 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H87 1 C87 CONECT H87A 1 C87 CONECT H88 1 C88 CONECT H88A 1 C88 CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H90B 1 C90 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO37 1 O37 CONECT H38 1 C38 CONECT HO39 1 O39 CONECT H40 1 C40 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT HO43 1 O43 CONECT H22 1 C22 CONECT H91 1 C91 CONECT HO92 1 O92 CONECT H93 1 C93 CONECT HO94 1 O94 CONECT H95 1 C95 CONECT HO96 1 O96 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 END HET Z69 238 HETNAM Z69 (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5- HETNAM 2 Z69 trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gul HETNAM 3 Z69 opyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexade HETNAM 4 Z69 cyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy} HETNAM 5 Z69 propyl hydrogen (R)-phosphate FORMUL Z69 C72 H141 O24 P1 RESIDUE Z70 25 CONECT CA 4 C C6 N H1 CONECT C 3 CA OXT O CONECT C3 3 C5 C7 N2 CONECT C4 3 N2 N3 N4 CONECT C5 3 C3 N3 H5 CONECT C6 4 CA C7 H6 H6A CONECT C7 4 C3 C6 H7 H7A CONECT N 3 CA H H2 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C4 C5 CONECT N4 3 C4 HN4 HN4A CONECT OXT 2 C HXT CONECT O 1 C CONECT H1 1 CA CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H 1 N CONECT H2 1 N CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HXT 1 OXT CONECT HN2 1 N2 END HET Z70 25 HETSYN Z70 2-aminohomohistidine HETNAM Z70 (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid FORMUL Z70 C7 H12 N4 O2 RESIDUE Z71 41 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 N20 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C13 HN8 CONECT O9 1 C6 CONECT C10 3 C11 C15 S16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT S16 4 C10 O17 N18 O19 CONECT O17 1 S16 CONECT N18 3 S16 HN18 HN1A CONECT O19 1 S16 CONECT N20 3 C6 C24 HN20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 F27 CONECT C23 3 C22 C24 H23 CONECT C24 3 N20 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 F28 CONECT F27 1 C22 CONECT F28 1 C26 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET Z71 41 HETNAM Z71 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)am HETNAM 2 Z71 ino]-1,3-thiazole-5-carboxamide FORMUL Z71 C16 H13 F2 N5 O3 S2 RESIDUE Z72 46 CONECT C1 3 C2 OA C14 CONECT C2 3 C1 O3 C9 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT C9 3 C2 O10 C12 CONECT CA 3 OA OB C17 CONECT OA 2 C1 CA CONECT OB 1 CA CONECT O10 2 C9 C11 CONECT C11 4 O10 H11 H11A H11B CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 N16 C17 CONECT N16 3 C15 C18 HN16 CONECT C17 3 CA C15 H17 CONECT C18 3 N16 C19 C24 CONECT C19 3 C18 CL20 C21 CONECT CL20 1 C19 CONECT C21 3 C19 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C18 C23 CL25 CONECT CL25 1 C24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H23 1 C23 END HET Z72 46 HETNAM Z72 8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]- HETNAM 2 Z72 7-methoxy-2H-chromen-2-one FORMUL Z72 C20 H18 Cl2 N2 O4 RESIDUE Z73 38 CONECT C1 3 C2 N3 C14 CONECT C2 3 C1 N4 C13 CONECT N3 2 C1 C5 CONECT N4 3 C2 C6 C11 CONECT C5 3 N3 C6 C10 CONECT C6 3 N4 C5 N8 CONECT C7 3 N8 C9 O19 CONECT N8 2 C6 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 N4 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 C2 N12 C15 CONECT C14 4 C1 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C11 C17 H16 H16A CONECT C17 4 C16 C18 H17 H171 CONECT C18 4 C17 H18 H18A H181 CONECT O19 2 C7 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H171 1 C17 CONECT H181 1 C18 END HET Z73 38 HETNAM Z73 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2 HETNAM 2 Z73 -e]pyrazine FORMUL Z73 C15 H18 N4 O1 RESIDUE Z74 88 CONECT C1 3 C2 C6 H1 CONECT F1 1 C24 CONECT N1 3 C7 C16 HN1 CONECT O1 1 S1 CONECT S1 4 O1 O2 N3 C29 CONECT C2 3 C1 C3 C8 CONECT F2 1 C22 CONECT N2 3 C8 C9 C10 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT N3 3 S1 C26 C27 CONECT O3 1 C8 CONECT C4 3 C3 C5 C7 CONECT N4 3 C18 C28 HN4 CONECT O4 1 C7 CONECT C5 3 C4 C6 H5 CONECT O5 2 C17 HO5 CONECT C6 3 C1 C5 C15 CONECT C7 3 N1 C4 O4 CONECT C8 3 C2 N2 O3 CONECT C9 4 N2 C13 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C9 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C6 H15 H15A H15B CONECT C16 4 N1 C17 C19 H16 CONECT C17 4 O5 C16 C18 H17 CONECT C18 4 N4 C17 C26 H18 CONECT C19 4 C16 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 F2 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 F1 C23 C25 CONECT C25 3 C20 C24 H25 CONECT C26 4 N3 C18 H26 H26A CONECT C27 4 N3 C28 H27 H27A CONECT C28 4 N4 C27 H28 H28A CONECT C29 3 S1 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET Z74 88 HETNAM Z74 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4- HETNAM 2 Z74 (phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr HETNAM 3 Z74 opylbenzene-1,3-dicarboxamide FORMUL Z74 C34 H42 F2 N4 O5 S1 RESIDUE Z75 88 CONECT C1 3 C2 C6 H1 CONECT F1 1 C21 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT F2 1 C23 CONECT N2 3 C15 C16 HN2 CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT N3 3 C25 C29 HN3 CONECT O3 2 C17 HO3 CONECT C4 3 C3 C5 C15 CONECT N4 3 C26 C28 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 N1 O1 C2 CONECT C8 4 N1 C12 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 N2 O2 C4 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 O3 C16 C25 H17 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 N3 C17 C26 H25 CONECT C26 4 N4 C25 H26 H26A CONECT C28 4 N4 C29 H28 H28A CONECT C29 4 N3 C28 H29 H29A CONECT C30 4 N4 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET Z75 88 HETNAM Z75 N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difl HETNAM 2 Z75 uorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzen HETNAM 3 Z75 e-1,3-dicarboxamide FORMUL Z75 C35 H44 F2 N4 O3 RESIDUE Z76 90 CONECT C1 3 C2 C6 H1 CONECT F1 1 C21 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT S1 4 N4 O6 O7 C40 CONECT C2 3 C1 C3 C7 CONECT F2 1 C23 CONECT N2 3 C15 C16 HN2 CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT N3 3 C28 C29 HN3 CONECT O3 2 C17 HO3 CONECT C4 3 C3 C5 C15 CONECT N4 3 S1 C25 C27 CONECT C5 3 C4 C6 H5 CONECT O5 2 C12 C34 CONECT C6 3 C1 C5 C14 CONECT O6 1 S1 CONECT C7 3 N1 O1 C2 CONECT O7 1 S1 CONECT C8 4 N1 C11 C12 H8 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C8 C10 H11 H11A CONECT C12 4 O5 C8 H12 H12A CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 N2 O2 C4 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 O3 C16 C29 H17 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 N4 C29 H25 H25A CONECT C27 4 N4 C28 H27 H27A CONECT C28 4 N3 C27 H28 H28A CONECT C29 4 N3 C17 C25 H29 CONECT C32 4 C38 H32 H32A H32B CONECT C34 4 O5 H34 H34A H34B CONECT C35 3 C36 C40 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C37 C39 CONECT C39 3 C38 C40 H39 CONECT C40 3 S1 C35 C39 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 END HET Z76 90 HETNAM Z76 N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[ HETNAM 2 Z76 (3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R) HETNAM 3 Z76 -2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylben HETNAM 4 Z76 zamide FORMUL Z76 C35 H42 F2 N4 O6 S1 RESIDUE Z77 54 CONECT N1 3 CAT CAW HN1 CONECT N2 3 CAO CAP CAT CONECT N3 3 CAZ CBB HN3 CONECT CAA 4 OAS HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT CAC 4 CAV HAC HACA HACB CONECT OAD 1 CAZ CONECT OAE 2 CAN HOAE CONECT SAF 1 CAT CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAW HAH CONECT CAI 3 CAG CAX HAI CONECT CAJ 3 CAW CAX HAJ CONECT CAK 3 CAU CBA HAK CONECT CAL 3 CAV CBB HAL CONECT CAM 3 CAY CBA HAM CONECT CAN 4 OAE CAO HAN HANA CONECT CAO 4 N2 CAN HAO HAOA CONECT CAP 4 N2 CAY HAP HAPA CONECT OAS 2 CAA CAX CONECT CAT 3 N1 N2 SAF CONECT CAU 3 CAB CAK CAV CONECT CAV 3 CAC CAL CAU CONECT CAW 3 N1 CAH CAJ CONECT CAX 3 CAI CAJ OAS CONECT CAY 3 CAM CAP CAZ CONECT CAZ 3 N3 OAD CAY CONECT CBA 3 CAK CAM CBB CONECT CBB 3 N3 CAL CBA CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET Z77 54 HETNAM Z77 1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl] HETNAM 2 Z77 -1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea FORMUL Z77 C22 H25 N3 O3 S1 RESIDUE Z78 47 CONECT N1 3 CAX CAZ HN1 CONECT N2 3 CAO CAP CAS CONECT N3 3 CAS CAW HN3 CONECT CAA 4 CAT HAA HAAA HAAB CONECT OAB 1 CAS CONECT OAC 1 CAX CONECT OAD 2 CAN H19 CONECT FAE 1 CAU CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAZ HAK CONECT CAL 3 CAT CAY HAL CONECT CAM 3 CAV CAY HAM CONECT CAN 4 OAD CAO HAN H20 CONECT CAO 4 N2 CAN HAO HAOA CONECT CAP 4 N2 CAV HAP HAPA CONECT CAS 3 N2 N3 OAB CONECT CAT 3 CAA CAJ CAL CONECT CAU 3 FAE CAH CAW CONECT CAV 3 CAM CAP CAX CONECT CAW 3 N3 CAI CAU CONECT CAX 3 N1 OAC CAV CONECT CAY 3 CAL CAM CAZ CONECT CAZ 3 N1 CAK CAY CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT H19 1 OAD CONECT H20 1 CAN END HET Z78 47 HETNAM Z78 3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-ox HETNAM 2 Z78 o-1,2-dihydroquinolin-3-yl)methyl]urea FORMUL Z78 C20 H20 F1 N3 O3 RESIDUE Z79 29 CONECT O4 1 C8 CONECT C8 3 O4 N2 C7 CONECT N2 3 C8 O5 HN2 CONECT O5 2 N2 HO5 CONECT C7 4 C8 N1 H7 H7A CONECT N1 3 C7 S1 HN1 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C6 C1 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O3 C2 CONECT O3 2 C4 C9 CONECT C9 4 O3 H9 H9A H9B CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 END HET Z79 29 HETNAM Z79 N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide FORMUL Z79 C9 H12 N2 O5 S1 RESIDUE Z80 40 CONECT C1 3 N1 C2 C17 CONECT N1 3 C1 C4 C12 CONECT S1 2 C2 C3 CONECT C2 3 C1 S1 C7 CONECT N2 3 C14 C15 C16 CONECT C3 3 S1 C4 C8 CONECT C4 3 N1 C3 C11 CONECT C5 3 C6 H1 C17 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 H18 CONECT C8 3 C3 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C4 C10 H5 CONECT C12 4 N1 C13 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 N2 C13 H10 H11 CONECT C15 4 N2 H12 H13 H14 CONECT C16 4 N2 H15 H16 H17 CONECT CL1 1 C10 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT C17 3 C1 C5 H20 CONECT H18 1 C7 CONECT H20 1 C17 END HET Z80 40 HETNAM Z80 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan- HETNAM 2 Z80 1-amine FORMUL Z80 C17 H19 Cl1 N2 S1 RESIDUE Z81 44 CONECT C1 3 C2 C3 H1 CONECT F1 1 C16 CONECT N1 2 C10 C11 CONECT O1 1 C18 CONECT C2 3 C1 C12 H2 CONECT F2 1 C17 CONECT N2 2 C19 C20 CONECT C3 3 C1 C14 H3 CONECT N3 3 C18 C19 C21 CONECT C4 3 C5 C16 H4 CONECT N4 3 C19 HN4 HN4A CONECT C5 3 C4 C17 H5 CONECT C6 3 C10 C15 H6 CONECT C7 3 C11 C15 H7 CONECT C8 3 C12 C14 H8 CONECT C9 3 C13 C16 H9 CONECT C10 3 N1 C6 H10 CONECT C11 3 N1 C7 H11 CONECT C12 3 C2 C8 C13 CONECT C13 3 C9 C12 C17 CONECT C14 3 C3 C8 C20 CONECT C15 3 C6 C7 C20 CONECT C16 3 F1 C4 C9 CONECT C17 3 F2 C5 C13 CONECT C18 3 O1 N3 C20 CONECT C19 3 N2 N3 N4 CONECT C20 4 N2 C14 C15 C18 CONECT C21 4 N3 H21 H21A H21B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET Z81 44 HETSYN Z81 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETSYN 2 Z81 THALEN-2-YL)-PROPENYL]-BENZOIC ACID HETNAM Z81 (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5 HETNAM 2 Z81 -pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one FORMUL Z81 C21 H16 F2 N4 O1 RESIDUE Z82 15 CONECT C1 3 C2 C6 C7 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 BR4 C5 CONECT BR4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT O2 2 C7 H51 CONECT H51 1 O2 END HET Z82 15 HETNAM Z82 4-bromobenzoic acid FORMUL Z82 C7 H5 Br1 O2 RESIDUE Z83 49 CONECT CAA 4 CBB HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT CAC 4 CBB HAC HACA HACB CONECT OAD 2 CAT HOAD CONECT OAE 1 CAU CONECT OAF 1 CAT CONECT CAG 3 CAH NAO HAG CONECT CAH 3 CAG SAS HAH CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAL CAV HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAX CAY HAM CONECT CAN 4 CAT CAV HAN HANA CONECT NAO 2 CAG CAZ CONECT NAP 2 CAX NBA CONECT NAQ 3 CAU CAY HNAQ CONECT NAR 3 CAU CAZ HNAR CONECT SAS 2 CAH CAZ CONECT CAT 3 OAD OAF CAN CONECT CAU 3 OAE NAQ NAR CONECT CAV 3 CAI CAJ CAN CONECT CAW 3 CAK CAL NBA CONECT CAX 3 CAM NAP CBB CONECT CAY 3 CAM NAQ NBA CONECT CAZ 3 NAO NAR SAS CONECT NBA 3 NAP CAW CAY CONECT CBB 4 CAA CAB CAC CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR END HET Z83 49 HETSYN Z83 2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol- HETSYN 2 Z83 1-yl)phenyl)acetic acid HETNAM Z83 (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1 HETNAM 2 Z83 H-pyrazol-1-yl}phenyl)acetic acid FORMUL Z83 C19 H21 N5 O3 S1 RESIDUE Z84 65 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBI HAB HABA HABB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT OAE 1 CAZ CONECT CAF 3 CAH NAS HAF CONECT CAG 3 CAI NAS HAG CONECT CAH 3 CAF CBB HAH CONECT CAI 3 CAG CBB HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAJ CBD HAL CONECT CAM 3 CAK CBD HAM CONECT CAN 3 SAY CBC HAN CONECT CAO 3 CBE CBF HAO CONECT CAP 4 CAQ OAX HAP HAPA CONECT CAQ 4 CAP CBC HAQ HAQA CONECT CAR 4 OAX CBB HAR HARA CONECT NAS 2 CAF CAG CONECT NAT 2 CBC CBG CONECT NAU 2 CBF NBH CONECT NAV 3 CAZ CBE HNAV CONECT NAW 3 CAZ CBG HNAW CONECT OAX 2 CAP CAR CONECT SAY 2 CAN CBG CONECT CAZ 3 OAE NAV NAW CONECT CBA 3 CAA CAJ CAK CONECT CBB 3 CAH CAI CAR CONECT CBC 3 CAN CAQ NAT CONECT CBD 3 CAL CAM NBH CONECT CBE 3 CAO NAV NBH CONECT CBF 3 CAO NAU CBI CONECT CBG 3 NAT NAW SAY CONECT NBH 3 NAU CBD CBE CONECT CBI 4 CAB CAC CAD CBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET Z84 65 HETSYN Z84 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr HETSYN 2 Z84 idin-4-ylmethoxy)ethyl)thiazol-2-yl)urea HETNAM Z84 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 Z84 4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea FORMUL Z84 C26 H30 N6 O2 S1 RESIDUE Z85 66 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBI HAB HABA HABB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT OAE 1 CAZ CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAJ HAH CONECT CAI 3 CAG CBB HAI CONECT CAJ 3 CAH CBB HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAN CBA HAL CONECT CAM 3 CAK CBD HAM CONECT CAN 3 CAL CBD HAN CONECT CAO 3 SAY CBC HAO CONECT CAP 3 CBE CBF HAP CONECT CAQ 4 CAR OAX HAQ HAQA CONECT CAR 4 CAQ CBC HAR HARA CONECT CAS 4 OAX CBB HAS HASA CONECT NAT 2 CBC CBG CONECT NAU 2 CBF NBH CONECT NAV 3 CAZ CBE HNAV CONECT NAW 3 CAZ CBG HNAW CONECT OAX 2 CAQ CAS CONECT SAY 2 CAO CBG CONECT CAZ 3 OAE NAV NAW CONECT CBA 3 CAA CAK CAL CONECT CBB 3 CAI CAJ CAS CONECT CBC 3 CAO CAR NAT CONECT CBD 3 CAM CAN NBH CONECT CBE 3 CAP NAV NBH CONECT CBF 3 CAP NAU CBI CONECT CBG 3 NAT NAW SAY CONECT NBH 3 NAU CBD CBE CONECT CBI 4 CAB CAC CAD CBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET Z85 66 HETSYN Z85 1-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)-3-(3-tert-butyl- HETSYN 2 Z85 1-p-tolyl-1H-pyrazol-5-yl)urea HETNAM Z85 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-b HETNAM 2 Z85 utyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL Z85 C27 H31 N5 O2 S1 RESIDUE Z86 69 CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBL HAC HACA HACB CONECT OAD 1 CBB CONECT OAE 1 CBC CONECT OAF 2 CBB HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CBD HAJ CONECT CAK 3 CAI CBD HAK CONECT CAL 3 CAN CBE HAL CONECT CAM 3 CAO CBE HAM CONECT CAN 3 CAL CBG HAN CONECT CAO 3 CAM CBG HAO CONECT CAP 3 SBA CBF HAP CONECT CAQ 3 CBH CBI HAQ CONECT CAR 4 CAS OAZ HAR HARA CONECT CAS 4 CAR CBF HAS HASA CONECT CAT 4 OAZ CBD HAT HATA CONECT CAU 4 CBB CBE HAU HAUA CONECT NAV 2 CBF CBJ CONECT NAW 2 CBH NBK CONECT NAX 3 CBC CBI HNAX CONECT NAY 3 CBC CBJ HNAY CONECT OAZ 2 CAR CAT CONECT SBA 2 CAP CBJ CONECT CBB 3 OAD OAF CAU CONECT CBC 3 OAE NAX NAY CONECT CBD 3 CAJ CAK CAT CONECT CBE 3 CAL CAM CAU CONECT CBF 3 CAP CAS NAV CONECT CBG 3 CAN CAO NBK CONECT CBH 3 CAQ NAW CBL CONECT CBI 3 CAQ NAX NBK CONECT CBJ 3 NAV NAY SBA CONECT NBK 3 NAW CBG CBI CONECT CBL 4 CAA CAB CAC CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAX 1 NAX CONECT HNAY 1 NAY END HET Z86 69 HETSYN Z86 2-(4-(5-(3-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)ureido)- HETSYN 2 Z86 3-tert-butyl-1H-pyrazol-1-yl)phenyl)acetic acid HETNAM Z86 (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbam HETNAM 2 Z86 oyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic a HETNAM 3 Z86 cid FORMUL Z86 C28 H31 N5 O4 S1 RESIDUE Z87 46 CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBL HAC HACA HACB CONECT OAE 1 CBC CONECT CAL 3 CAN CBE HAL CONECT CAM 3 CAO CBE HAM CONECT CAN 3 CAL CBG HAN CONECT CAO 3 CAM CBG HAO CONECT CAP 3 SBA CBF HAP CONECT CAQ 3 CBH CBI HAQ CONECT CAU 4 CBE HAU HAUA HAUB CONECT NAV 2 CBF CBJ CONECT NAW 2 CBH NBK CONECT NAX 3 CBC CBI HNAX CONECT NAY 3 CBC CBJ HNAY CONECT SBA 2 CAP CBJ CONECT CBC 3 OAE NAX NAY CONECT CBE 3 CAL CAM CAU CONECT CBF 3 CAP NAV HBF CONECT CBG 3 CAN CAO NBK CONECT CBH 3 CAQ NAW CBL CONECT CBI 3 CAQ NAX NBK CONECT CBJ 3 NAV NAY SBA CONECT NBK 3 NAW CBG CBI CONECT CBL 4 CAA CAB CAC CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HBF 1 CBF END HET Z87 46 HETSYN Z87 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2 HETSYN 2 Z87 -yl)urea HETNAM Z87 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 Z87 1,3-thiazol-2-yl)urea FORMUL Z87 C18 H21 N5 O1 S1 RESIDUE Z88 22 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAK CONECT OAC 1 SAN CONECT OAD 1 SAN CONECT BRAE 1 CAL CONECT CAF 3 CAH CAL HAF CONECT CAG 3 CAI CAL HAG CONECT CAH 3 CAF CAM HAH CONECT CAI 3 CAG CAM HAI CONECT NAJ 3 CAK SAN HNAJ CONECT CAK 3 CAA OAB NAJ CONECT CAL 3BRAE CAF CAG CONECT CAM 3 CAH CAI SAN CONECT SAN 4 OAC OAD NAJ CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAJ 1 NAJ END HET Z88 22 HETNAM Z88 N-[(4-bromophenyl)sulfonyl]acetamide FORMUL Z88 C8 H8 Br1 N1 O3 S1 RESIDUE Z89 35 CONECT C 3 O CA OXT CONECT N 3 CA CAM CAW CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT CAA 3 CAB CAG NAJ CONECT CAB 3 CAA CAC CAH CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC BRAE CAF CONECT BRAE 1 CAD CONECT CAF 3 CAD CAG HAF CONECT CAG 3 CAA CAF HAG CONECT CAH 3 CAB CAI CAL CONECT CAI 3 CAH NAJ OAK CONECT NAJ 3 CAA CAI HNAJ CONECT OAK 1 CAI CONECT CAL 3 CAH CAM SAY CONECT CAM 3 N CAL OAZ CONECT CAW 3 N SAX SAY CONECT SAX 1 CAW CONECT SAY 2 CAL CAW CONECT OAZ 1 CAM CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HOD1 1 OD1 END HET Z89 35 HETSYN Z89 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETSYN 2 Z89 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE HETNAM Z89 (2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yl HETNAM 2 Z89 idene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic HETNAM 3 Z89 acid FORMUL Z89 C15 H9 Br1 N2 O6 S2 RESIDUE Z8B 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 BR8 N9 CONECT BR8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' O5' H4' CONECT C5' 4 C4' N51 H15' H25' CONECT O5' 2 C1' C4' CONECT N51 2 C5' N52 CONECT N52 2 N51 N53 CONECT N53 1 N52 CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' END HET Z8B 33 HETNAM Z8B 5'-azido-8-bromo-5'-deoxyadenosine FORMUL Z8B C10 H11 Br1 N8 O3 RESIDUE Z8Z 97 CONECT O30 1 C29 CONECT C29 3 O30 O31 N28 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H1 H2 CONECT C33 3 C32 O37 C34 CONECT O37 2 C33 C36 CONECT C36 3 O37 N35 H3 CONECT N35 2 C36 C34 CONECT C34 3 C33 N35 H4 CONECT N28 3 C29 C20 H5 CONECT C20 4 N28 C21 C19 H6 CONECT C21 4 C20 C22 H7 H8 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H9 CONECT C26 3 C27 C25 H10 CONECT C25 3 C26 C24 H11 CONECT C24 3 C25 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C19 4 C20 C18 H14 H15 CONECT C18 4 C19 C17 H16 H17 CONECT C17 4 C18 C38 N16 H18 CONECT C38 4 C17 C39 H19 H20 CONECT C39 3 C38 C44 C40 CONECT C44 3 C39 C43 H21 CONECT C43 3 C44 C42 H22 CONECT C42 3 C43 C41 H23 CONECT C41 3 C42 C40 H24 CONECT C40 3 C39 C41 H25 CONECT N16 3 C17 C14 H26 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C45 N12 H27 CONECT C45 4 C13 C47 C46 H28 CONECT C47 4 C45 H29 H30 H31 CONECT C46 4 C45 H32 H33 H34 CONECT N12 3 C13 C10 H35 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H36 H37 H38 CONECT C07 4 N08 C06 H39 H40 CONECT C06 3 C07 N05 C48 CONECT N05 2 C06 C04 CONECT C48 3 C06 S49 H41 CONECT S49 2 C48 C04 CONECT C04 3 N05 S49 C02 CONECT C02 4 C04 C03 C01 H42 CONECT C03 4 C02 H43 H44 H45 CONECT C01 4 C02 H46 H47 H48 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C36 CONECT H4 1 C34 CONECT H5 1 N28 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C27 CONECT H10 1 C26 CONECT H11 1 C25 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C17 CONECT H19 1 C38 CONECT H20 1 C38 CONECT H21 1 C44 CONECT H22 1 C43 CONECT H23 1 C42 CONECT H24 1 C41 CONECT H25 1 C40 CONECT H26 1 N16 CONECT H27 1 C13 CONECT H28 1 C45 CONECT H29 1 C47 CONECT H30 1 C47 CONECT H31 1 C47 CONECT H32 1 C46 CONECT H33 1 C46 CONECT H34 1 C46 CONECT H35 1 N12 CONECT H36 1 C09 CONECT H37 1 C09 CONECT H38 1 C09 CONECT H39 1 C07 CONECT H40 1 C07 CONECT H41 1 C48 CONECT H42 1 C02 CONECT H43 1 C03 CONECT H44 1 C03 CONECT H45 1 C03 CONECT H46 1 C01 CONECT H47 1 C01 CONECT H48 1 C01 END HET Z8Z 97 HETNAM Z8Z N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 Z8Z arbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbon HETNAM 3 Z8Z yl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide FORMUL Z8Z C37 H48 N6 O5 S1 RESIDUE Z90 81 CONECT OAA 2 CBG HOAA CONECT OAB 1 CBH CONECT OAC 1 CBG CONECT OAD 2 CBH HOAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAI CAL HAH CONECT CAI 3 CAH CAM HAI CONECT CAJ 3 CAF CBI HAJ CONECT CAK 3 CAG CBI HAK CONECT CAL 3 CAH CBN HAL CONECT CAM 3 CAI CBO HAM CONECT CAN 3 CAP CBJ HAN CONECT CAO 3 CAQ CBJ HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAO CBK HAQ CONECT CAR 3 CAT CBL HAR CONECT CAS 3 CAU CBL HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CAS CBM HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBB HAW HAWA CONECT CAX 4 CAV CBG HAX HAXA CONECT CAY 4 CAZ CBI HAY HAYA CONECT CAZ 4 CAY CBJ HAZ HAZA CONECT CBA 4 CBC CBN HBA HBAA CONECT CBB 4 CAW NBP HBB HBBA CONECT CBC 4 CBA NBP HBC HBCA CONECT CBD 4 OBF CBK HBD HBDA CONECT CBE 4 CBL NBP HBE HBEA CONECT OBF 2 CBD CBO CONECT CBG 3 OAA OAC CAX CONECT CBH 3 OAB OAD CBM CONECT CBI 3 CAJ CAK CAY CONECT CBJ 3 CAN CAO CAZ CONECT CBK 3 CAP CAQ CBD CONECT CBL 3 CAR CAS CBE CONECT CBM 3 CAT CAU CBH CONECT CBN 3 CAL CBA CBO CONECT CBO 3 CAM OBF CBN CONECT NBP 3 CBB CBC CBE CONECT HOAA 1 OAA CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE END HET Z90 81 HETSYN Z90 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethy HETSYN 2 Z90 l) amino)methyl(benzoic) acid) HETNAM Z90 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy HETNAM 2 Z90 }phenyl)ethyl]amino}methyl)benzoic acid FORMUL Z90 C36 H39 N1 O5 RESIDUE Z92 40 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C6 N12 C16 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 HN13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C11 C14 N17 CONECT N17 2 C16 N18 CONECT N18 3 N17 C19 HN18 CONECT C19 3 N18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C19 C24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 END HET Z92 40 HETSYN Z92 (4Z)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphen HETSYN 2 Z92 yl)-2H-pyrazol-3-one HETNAM Z92 (4E)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphen HETNAM 2 Z92 yl)-2,4-dihydro-3H-pyrazol-3-one FORMUL Z92 C17 H15 Cl1 N4 O3 RESIDUE Z93 51 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 O7 CONECT C3 4 C2 N4 C8 C23 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O6 CONECT O6 1 C5 CONECT O7 1 C2 CONECT C8 3 C3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H19 CONECT N20 3 C21 C22 C23 CONECT C21 3 N20 C25 H21 CONECT C22 3 N20 C24 O30 CONECT C23 4 C3 N20 H23 H23A CONECT C24 3 C22 C25 C29 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C24 C28 H29 CONECT O30 1 C22 CONECT O31 2 C28 C32 CONECT C32 4 O31 H32 H32A H32B CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET Z93 51 HETSYN Z93 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETSYN 2 Z93 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE HETNAM Z93 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin HETNAM 2 Z93 -4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium FORMUL Z93 C24 H19 N4 O4 1+ RESIDUE Z94 28 CONECT C1 4 C2 C3 N4 H1 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 N7 O8 CONECT N4 3 C1 C9 HN4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C2 C11 H6 CONECT N7 3 C3 C9 HN7 CONECT O8 1 C3 CONECT C9 3 N4 N7 O12 CONECT C10 3 C5 C13 H10 CONECT C11 3 C6 C13 H11 CONECT O12 1 C9 CONECT C13 3 C10 C11 N14 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 H16 H16A H16B CONECT O17 1 C15 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET Z94 28 HETSYN Z94 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETSYN 2 Z94 D HETNAM Z94 N-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide FORMUL Z94 C11 H11 N3 O3 RESIDUE Z96 69 CONECT CL 1 C14 CONECT C1 3 C7 C13 H1 CONECT N1 3 C18 C19 C25 CONECT O1 1 C25 CONECT C2 3 C3 N4 C6 CONECT N2 3 C23 C27 C28 CONECT O2 2 C25 C29 CONECT C3 3 C2 C4 C12 CONECT N3 2 C21 C28 CONECT O3 2 C11 HO3 CONECT C4 3 C3 C5 H4 CONECT N4 2 C2 C10 CONECT C5 3 C4 C10 H5 CONECT N5 3 C6 C17 C20 CONECT C6 4 C2 N5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C11 C12 CONECT C10 3 N4 C5 H10 CONECT C11 4 O3 C9 C27 H11 CONECT C12 3 C3 C9 H12 CONECT C13 3 C1 C14 H13 CONECT C14 3 CL C13 C15 CONECT C15 3 C8 C14 H15 CONECT C17 4 N5 C18 H17 H17A CONECT C18 4 N1 C17 H18 H18A CONECT C19 4 N1 C20 H19 H19A CONECT C20 4 N5 C19 H20 H20A CONECT C21 3 N3 C27 H21 CONECT C22 4 C29 H22 H22A H22B CONECT C23 4 N2 H23 H23A H23B CONECT C24 4 C29 H24 H24A H24B CONECT C25 3 N1 O1 O2 CONECT C26 4 C29 H26 H26A H26B CONECT C27 3 N2 C11 C21 CONECT C28 3 N2 N3 H28 CONECT C29 4 O2 C22 C24 C26 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 END HET Z96 69 HETSYN Z96 1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IM HETSYN 2 Z96 IDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRI HETSYN 3 Z96 DIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE HETNAM Z96 tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H HETNAM 2 Z96 -imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]p HETNAM 3 Z96 yridin-11-yl}piperazine-1-carboxylate FORMUL Z96 C28 H32 Cl1 N5 O3 RESIDUE Z97 44 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 2 CD C4A CONECT CG 4 CB CD HG HGA CONECT C2A 4 C2 H2A H2AA H2AB CONECT C4A 3 C4 NE H4A CONECT C5A 4 C5 OP4 H5A H5AA CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A xxCONECT HOP2 1 OP2 xxCONECT HOP3 1 OP3 CONECT HOXT 1 OXT END HET Z97 44 HETNAM Z97 (E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]p HETNAM 2 Z97 yridin-4-yl}methylidene)-L-ornithine FORMUL Z97 C13 H20 N3 O7 P1 RESIDUE Z98 41 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT ND 2 CG C4A CONECT CG 4 CB ND HG HGA CONECT C2A 4 C2 H2A H2AA H2AB CONECT C4A 3 C4 ND H4A CONECT C5A 4 C5 OP4 H5A H5AA CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A xxCONECT HOP1 1 OP1 xxCONECT HOP3 1 OP3 END HET Z98 41 HETNAM Z98 (2S)-2-amino-4-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphono HETNAM 2 Z98 oxy)methyl]pyridin-4-yl}methylidene]amino}butanoic acid FORMUL Z98 C12 H18 N3 O7 P1 RESIDUE Z99 45 CONECT NAA 3 CAY HNAA HNAB CONECT OAB 1 CAQ CONECT OAC 2 CAR HOAC CONECT OAD 2 CAQ HOAD CONECT OAE 1 CAR CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAI CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAG CAM HAI CONECT CAJ 3 CAF CAS HAJ CONECT CAK 3 CAG CAT HAK CONECT CAL 3 CAH CAU HAL CONECT CAM 3 CAI CAV HAM CONECT CAN 4 CAW CAY HAN HANA CONECT CAO 4 CAX CAZ HAO HAOA CONECT OAP 2 CAS CAT CONECT CAQ 3 OAB OAD CAX CONECT CAR 3 OAC OAE CAY CONECT CAS 3 CAJ OAP CAU CONECT CAT 3 CAK OAP CAV CONECT CAU 3 CAL CAS CAW CONECT CAV 3 CAM CAT CAW CONECT CAW 4 CAN CAU CAV HAW CONECT CAX 4 CAO CAQ CAZ HAX CONECT CAY 4 NAA CAN CAR CAZ CONECT CAZ 4 CAO CAX CAY HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAZ 1 CAZ END HET Z99 45 HETSYN Z99 (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9 HETSYN 2 Z99 -yl)propan-2-yl]cyclopropane-1-carboxylic acid HETNAM Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D- HETNAM 2 Z99 alanine FORMUL Z99 C20 H19 N1 O5 RESIDUE Z9Z 100 CONECT O30 1 C29 CONECT C29 3 O30 O31 N28 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H1 H2 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 N37 H3 CONECT N37 2 C38 C36 CONECT C36 3 N37 C35 H4 CONECT C35 3 C36 C34 H5 CONECT C34 3 C33 C35 H6 CONECT N28 3 C29 C20 H7 CONECT C20 4 N28 C21 C19 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H11 CONECT C26 3 C27 C25 H12 CONECT C25 3 C26 C24 H13 CONECT C24 3 C25 C23 H14 CONECT C23 3 C22 C24 H15 CONECT C19 4 C20 C18 H16 H17 CONECT C18 4 C19 C17 H18 H19 CONECT C17 4 C18 C39 N16 H20 CONECT C39 4 C17 C40 H21 H22 CONECT C40 3 C39 C45 C41 CONECT C45 3 C40 C44 H23 CONECT C44 3 C45 C43 H24 CONECT C43 3 C44 C42 H25 CONECT C42 3 C43 C41 H26 CONECT C41 3 C40 C42 H27 CONECT N16 3 C17 C14 H28 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C46 N12 H29 CONECT C46 4 C13 C48 C47 H30 CONECT C48 4 C46 H31 H32 H33 CONECT C47 4 C46 H34 H35 H36 CONECT N12 3 C13 C10 H37 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H38 H39 H40 CONECT C07 4 N08 C06 H41 H42 CONECT C06 3 C07 N05 C49 CONECT N05 2 C06 C04 CONECT C49 3 C06 S50 H43 CONECT S50 2 C49 C04 CONECT C04 3 N05 S50 C02 CONECT C02 4 C04 C03 C01 H44 CONECT C03 4 C02 H45 H46 H47 CONECT C01 4 C02 H48 H49 H50 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C38 CONECT H4 1 C36 CONECT H5 1 C35 CONECT H6 1 C34 CONECT H7 1 N28 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C27 CONECT H12 1 C26 CONECT H13 1 C25 CONECT H14 1 C24 CONECT H15 1 C23 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C39 CONECT H22 1 C39 CONECT H23 1 C45 CONECT H24 1 C44 CONECT H25 1 C43 CONECT H26 1 C42 CONECT H27 1 C41 CONECT H28 1 N16 CONECT H29 1 C13 CONECT H30 1 C46 CONECT H31 1 C48 CONECT H32 1 C48 CONECT H33 1 C48 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 C47 CONECT H37 1 N12 CONECT H38 1 C09 CONECT H39 1 C09 CONECT H40 1 C09 CONECT H41 1 C07 CONECT H42 1 C07 CONECT H43 1 C49 CONECT H44 1 C02 CONECT H45 1 C03 CONECT H46 1 C03 CONECT H47 1 C03 CONECT H48 1 C01 CONECT H49 1 C01 CONECT H50 1 C01 END HET Z9Z 100 HETNAM Z9Z pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2- HETNAM 2 Z9Z yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1 HETNAM 3 Z9Z ,6-diphenylhexan-2-yl]carbamate FORMUL Z9Z C39 H50 N6 O4 S1 RESIDUE ZA2 25 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O2 O1 O3 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 CL C13 CONECT CL 1 C14 CONECT C8 3 C7 C11 H8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT O3 2 B H3 CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET ZA2 25 HETSYN ZA2 2-CHLOROBENZAMIDOMETHYLBORONIC ACID HETNAM ZA2 [(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON FORMUL ZA2 C8 H10 B1 Cl1 N1 O4 1- RESIDUE ZA3 27 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O2 O1 OXT CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 N15 C13 CONECT N15 3 C14 O16 O17 CONECT O16 1 N15 CONECT O17 1 N15 CONECT C8 3 C7 C11 H8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OXT 2 B HXT CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H1 1 O1 CONECT HXT 1 OXT CONECT H8 1 C8 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET ZA3 27 HETNAM ZA3 TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON FORMUL ZA3 C8 H10 B1 N2 O6 1- RESIDUE ZA4 25 CONECT F9 1 C8 CONECT C8 3 F9 C11 C7 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C7 H14 CONECT C7 3 C8 C14 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXT 2 B HXT CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT END HET ZA4 25 HETNAM ZA4 [(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON FORMUL ZA4 C8 H10 B1 F1 N1 O4 1- RESIDUE ZA5 25 CONECT F15 1 C14 CONECT C14 3 F15 C13 C7 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 F9 C7 CONECT F9 1 C8 CONECT C7 3 C14 C8 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXT 2 B HXT CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT END HET ZA5 25 HETNAM ZA5 [(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BO HETNAM 2 ZA5 RON FORMUL ZA5 C8 H9 B1 F2 N1 O4 1- RESIDUE ZAA 63 CONECT C13 4 C3 C14 H13 H13A CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 O15 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 3 C22 C24 N27 CONECT C24 3 C23 C34 N25 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C34 4 C24 C35 H34 H34A CONECT C33 3 C28 C32 H33 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C13 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C2 C5 CONECT C7 3 C12 C5 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C16 C14 CONECT N25 2 C24 N26 CONECT N26 3 N25 N27 C28 CONECT N27 2 C23 N26 CONECT C28 3 C33 N26 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 H32 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 HO37 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO37 1 O37 END HET ZAA 63 HETSYN ZAA 2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL) HETSYN 2 ZAA -2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID HETNAM ZAA (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benz HETNAM 2 ZAA yl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid FORMUL ZAA C29 H26 N4 O4 RESIDUE ZAB 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 HG2 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE CG1 NG CONECT CG1 3 CB CD1 HG1 CONECT NG 2 CD1 NI CONECT NI 2 NG CI CONECT CI 3 NI CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 CM CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C HM2 HM3 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HG1 1 CG1 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HJ1 1 CJ1 CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET ZAB 35 HETNAM ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A HETNAM 2 ZAB CID FORMUL ZAB C15 H15 N3 O2 RESIDUE ZAD 31 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3G OXT CONECT O1P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G H3G1 H3G2 CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HA CONECT C1G 4 C2G N9 H1G1 H1G2 CONECT N9 3 C1G C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6N1 H6N2 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT OXT 2 P HOT xxCONECT H2P 1 O2P xxCONECT HOT 1 OXT CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET ZAD 31 HETNAM ZAD (S)-1'-(2',3'-DIHYDROXYPROPYL)-ADENINE FORMUL ZAD C8 H12 N5 O5 P1 RESIDUE ZAE 26 CONECT N 3 CA C10 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C10 4 N H11 H12 H13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 END HET ZAE 26 HETNAM ZAE N-methyl-D-phenylalanine FORMUL ZAE C10 H13 N1 O2 RESIDUE ZAF 60 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2A 4 C2 CP1 H2A1 H2A2 CONECT C2 4 C1 C2A O3 H2 CONECT CP1 3 C2A CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT O3 2 C2 P3 CONECT P3 4 O3 O3A O3B C4 CONECT O3A 1 P3 CONECT O3B 2 P3 HOB3 CONECT C4 4 P3 C4A N5 H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C7A N8 H7 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C1X H111 H112 CONECT C1X 3 C11 C2X C6X CONECT C2X 3 C1X C3X HP2' CONECT C3X 3 C2X C4X HP3' CONECT C4X 3 C3X C5X HP4' CONECT C5X 3 C4X C6X HP5' CONECT C6X 3 C1X C5X HP6' CONECT HOB1 1 O1B CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2 1 C2 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 xxCONECT HOB3 1 O3B CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HP2' 1 C2X CONECT HP3' 1 C3X CONECT HP4' 1 C4X CONECT HP5' 1 C5X CONECT HP6' 1 C6X END HET ZAF 60 HETNAM ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL HETNAM 2 ZAF )HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID FORMUL ZAF C22 H27 N2 O8 P1 RESIDUE ZAH 43 CONECT C1 3 O2 O20 C3 CONECT O2 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 N7 H6C1 H6C2 CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N14 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N14 3 C10 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 HA CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET ZAH 43 HETSYN ZAH Z-ALA PROLINAL HETNAM ZAH N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE FORMUL ZAH C16 H20 N2 O5 RESIDUE ZAL 29 CONECT C1 4 C2 C6 CB H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 C1 CA HB HBA CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET ZAL 29 HETNAM ZAL 3-cyclohexyl-D-alanine FORMUL ZAL C9 H17 N1 O2 RESIDUE ZAM 54 CONECT C13 4 C02 N16 H131 H132 CONECT C21 3 N16 O22 C23 CONECT C27 3 C04 N28 O29 CONECT C30 4 N28 C37 H301 H302 CONECT C33 4 N28 H331 H332 H333 CONECT C01 3 C02 C06 N10 CONECT C02 3 C13 C01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C27 C03 C05 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N10 3 C01 H101 H102 CONECT N16 3 C13 C21 C17 CONECT C17 4 N16 H171 H172 H173 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT N28 3 C27 C30 C33 CONECT O29 1 C27 CONECT C37 3 C30 C38 N41 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C47 CONECT C40 3 C39 N41 C51 CONECT N41 3 C37 C40 C43 CONECT C43 4 N41 H431 H432 H433 CONECT C47 3 C39 C48 H47 CONECT C48 3 C47 C52 H48 CONECT C51 3 C40 C52 H51 CONECT C52 3 C48 C51 H52 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H38 1 C38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H52 1 C52 END HET ZAM 54 HETNAM ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1- HETNAM 2 ZAM METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE FORMUL ZAM C22 H26 N4 O2 RESIDUE ZAN 48 CONECT PA 4 O1A O2A N3A O5' CONECT PB 4 O1B O2B N3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT O1A 2 PA H1 CONECT O1B 2 PB H2 CONECT O1G 2 PG H3 CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H4 CONECT N3A 3 PA PB H5 CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H15 H16 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H17 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 O1A CONECT H2 1 O1B CONECT H3 1 O1G CONECT H4 1 O2G CONECT H5 1 N3A CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 C8 CONECT H15 1 N6 CONECT H16 1 N6 CONECT H17 1 C2 END HET ZAN 48 HETNAM ZAN 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 ZAN amino}phosphoryl]adenosine FORMUL ZAN C10 H17 N6 O12 P3 RESIDUE ZAP 43 CONECT C1 3 C2 N1 N2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 N3 P H8 CONECT C9 3 N3 O3 O4 CONECT C10 4 C11 O4 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C8 C9 HN3 CONECT O3 1 C9 CONECT O4 2 C9 C10 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 C8 O1P O2P O3P CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P END HET ZAP 43 HETSYN ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE HETNAM ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PH HETNAM 2 ZAP OSPHONATE FORMUL ZAP C16 H18 N3 O5 P1 RESIDUE ZAR 29 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 N4 HN3 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O18 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O15 F16 F17 H14 CONECT O15 2 C11 C14 CONECT F16 1 C14 CONECT F17 1 C14 CONECT O18 2 C10 C19 CONECT C19 4 O18 H191 H192 H193 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ZAR 29 HETNAM ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-O HETNAM 2 ZAR NE FORMUL ZAR C12 H10 F2 N2 O3 RESIDUE ZAS 34 CONECT N53 2 N52 H53 CONECT N52 2 N53 N51 CONECT N51 2 N52 C5' CONECT C5' 4 N51 C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO8' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT H53 1 N53 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO8' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET ZAS 34 HETNAM ZAS 5'-azido-5'-deoxyadenosine FORMUL ZAS C10 H13 N8 O3 1+ RESIDUE ZAT 54 CONECT NAA 2 CAK HAA CONECT CAK 3 NAA NAB NAC CONECT NAB 3 CAK HAB1 HAB2 CONECT NAC 3 CAK NAD HAC CONECT NAD 2 NAC CAL CONECT CAL 3 NAD CAM CAN CONECT CAM 4 CAL HAM1 HAM2 HAM3 CONECT CAN 3 CAL CAS CAO CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAR CAP NAE CONECT NAE 3 CAQ CAT HAE CONECT CAT 3 NAE OBD NAF CONECT OBD 1 CAT CONECT NAF 3 CAT CAU HAF CONECT CAU 3 NAF CAZ CAV CONECT CAZ 3 CAU CAY HAZ CONECT CAY 3 CAZ CAX HAY CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAY CAW CBA CONECT CBA 3 CAX CBB NAG CONECT CBB 4 CBA HBB1 HBB2 HBB3 CONECT NAG 2 CBA NAH CONECT NAH 3 NAG CBC HAH CONECT CBC 3 NAH NAJ NAI CONECT NAJ 2 CBC HAJ CONECT NAI 3 CBC HAI1 HAI2 CONECT HAA 1 NAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAC 1 NAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAE 1 NAE CONECT HAF 1 NAF CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAW 1 CAW CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAH 1 NAH CONECT HAJ 1 NAJ CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET ZAT 54 HETNAM ZAT 4,4'-DIACETYLDIPHENYLUREA-BIS(GUANYLHYDRAZONE) FORMUL ZAT C19 H24 N10 O1 RESIDUE ZBA 65 CONECT O18 1 C44 CONECT C44 3 O18 C45 O17 CONECT C45 4 C44 C46 H45 H45A CONECT C46 3 C45 C48 C47 CONECT C48 3 C46 H48 H48A CONECT C47 4 C46 H47 H47A H47B CONECT O17 2 C44 C31 CONECT C31 4 O17 C30 C32 H31 CONECT C30 4 C31 C29 H30 H30A CONECT C32 3 C31 C39 C33 CONECT C39 4 C32 H39 H39A H39B CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 O10 C29 H34 CONECT O10 2 C34 C25 CONECT C29 4 C30 C34 C38 C28 CONECT C38 4 C29 O12 H38 H38A CONECT O12 2 C38 C40 CONECT C40 3 O12 C41 O13 CONECT C41 4 C40 H41 H41A H41B CONECT O13 1 C40 CONECT C28 4 C29 C37 C35 C27 CONECT C37 4 C28 H37 H37A H37B CONECT C35 4 C28 C25 C36 O11 CONECT C25 4 O10 C35 C26 H25 CONECT C36 4 C35 O11 H36 H36A CONECT O11 2 C35 C36 CONECT C27 4 C28 C26 O14 H27 CONECT C26 4 C25 C27 O16 H26 CONECT O16 2 C26 HO16 CONECT O14 2 C27 C42 CONECT C42 3 O14 O15 C43 CONECT O15 1 C42 CONECT C43 4 C42 H43 H43A H43B CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H25 1 C25 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HO16 1 O16 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET ZBA 65 HETNAM ZBA 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacet HETNAM 2 ZBA ate-8-isovalerate FORMUL ZBA C24 H32 O9 RESIDUE ZBC 29 CONECT P 4 O3G O1P O2P OXT CONECT BR5 1 C5 CONECT C5 3 BR5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41N H42N CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1G CONECT C1G 4 N1 C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HA CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 P C3G CONECT O1P 1 P CONECT O2P 2 P H2P CONECT OXT 2 P HXT xxCONECT H2P 1 O2P xxCONECT HXT 1 OXT CONECT H6 1 C6 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G END HET ZBC 29 HETNAM ZBC (2S)-3-(4-AMINO-5-BROMO-2-OXOPYRIMIDIN-1(2H)-YL)-2-HYDR HETNAM 2 ZBC OXYPROPYL DIHYDROGEN PHOSPHATE FORMUL ZBC C7 H11 Br1 N3 O6 P1 RESIDUE ZBR 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 BR2 H7 H7A CONECT C8 4 C3 BR1 H8 H8A CONECT C9 4 C5 BR3 H9 H9A CONECT BR1 1 C8 CONECT BR2 1 C7 CONECT BR3 1 C9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET ZBR 21 HETNAM ZBR 1,3,5-tris(bromomethyl)benzene FORMUL ZBR C9 H9 Br3 RESIDUE ZBT 22 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 4 N3 C5 H4 H12 CONECT C5 4 S1 C4 H5 H13 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C4 CONECT H13 1 C5 END HET ZBT 22 HETSYN ZBT 2-sec-butyl-4,5-dihydrothiazole HETNAM ZBT 2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole FORMUL ZBT C7 H13 N1 S1 RESIDUE ZBU 28 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3G O3P CONECT O2P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G H3G1 H3G2 CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HA CONECT C1G 4 C2G N1 H1G1 H1G2 CONECT N1 3 C1G C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 BR5 C4 CONECT BR5 1 C5 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT O3P 2 P H3P xxCONECT H1P 1 O1P xxCONECT H3P 1 O3P CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H6 1 C6 CONECT H3 1 N3 END HET ZBU 28 HETNAM ZBU (S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL FORMUL ZBU C7 H10 Br1 N2 O7 P1 RESIDUE ZBZ 26 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT SG 2 CB CAM CONECT CA 4 C N CB HA CONECT CB 4 SG CA HB HBA CONECT OAC 1 CAM CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 3 CAG CAN HAI CONECT CAM 3 SG OAC CAN CONECT CAN 3 CAH CAI CAM CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HXT 1 OXT END HET ZBZ 26 HETNAM ZBZ S-(phenylcarbonyl)-L-cysteine FORMUL ZBZ C10 H11 N1 O3 S1 RESIDUE ZCL 23 CONECT N 3 CA H H2 CONECT O 1 C CONECT CLZ 1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3CLE1 CD1 CZ CONECT CLE1 1 CE1 CONECT CD2 3 CE2 CG HD2 CONECT CD1 3 CE1 CG HD1 CONECT CB 4 CG CA HB3 HB2 CONECT C 3 O CA OXT CONECT CZ 3 CLZ CE2 CE1 CONECT CG 3 CD2 CD1 CB CONECT CA 4 N CB C HA CONECT H 1 N CONECT H2 1 N CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET ZCL 23 HETNAM ZCL 3,4-dichloro-L-phenylalanine FORMUL ZCL C9 H9 Cl2 N1 O2 RESIDUE ZCT 72 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C15 CONECT C15 4 O3 C16 C14 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 O4 C7 CONECT O4 1 C6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 O5 C9 CONECT O5 2 C8 HO5 CONECT C9 3 C8 C10 H9 CONECT C14 3 C15 C5 C13 CONECT C13 3 C14 O7 C12 CONECT O7 1 C13 CONECT C12 3 C7 C13 C11 CONECT C11 3 C12 O6 C10 CONECT O6 2 C11 HO6 CONECT C10 3 C9 C11 C26 CONECT C26 3 C10 C27 C25 CONECT C27 3 C26 O13 C28 CONECT O13 2 C27 HO13 CONECT C28 3 C27 C29 C23 CONECT C29 3 C28 O14 C30 CONECT O14 1 C29 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 O12 C23 CONECT O12 2 C24 HO12 CONECT C23 3 C28 C24 C22 CONECT C22 3 C23 O11 C21 CONECT O11 1 C22 CONECT C21 3 C22 C30 C20 CONECT C30 3 C29 C21 C31 CONECT C31 4 C30 C32 O10 H31 CONECT C32 4 C31 H32 H32A H32B CONECT O10 2 C31 C19 CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 O10 C20 C18 H19 CONECT C18 4 C19 C17 H18 H18A CONECT C17 3 C18 O9 O8 CONECT O9 2 C17 HO9 CONECT O8 1 C17 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H31 1 C31 CONECT H19 1 C19 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT HO6 1 O6 CONECT HO13 1 O13 CONECT H25 1 C25 CONECT HO12 1 O12 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO9 1 O9 END HET ZCT 72 HETNAM ZCT 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimet HETNAM 2 ZCT hyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydr HETNAM 3 ZCT o-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic HETNAM 4 ZCT acid FORMUL ZCT C32 H26 O14 RESIDUE ZCY 29 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1G CONECT C1G 4 N1 C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2 CONECT O2G 2 C2G H2G CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G P CONECT P 4 O3G O2P O1P OXT CONECT O2P 2 P H2P CONECT O1P 1 P CONECT OXT 2 P HXT CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G xxCONECT H2P 1 O2P CONECT H2 1 C2G xxCONECT HXT 1 OXT END HET ZCY 29 HETNAM ZCY (S)-1'-(2',3'-DIHYDROXYPROPYL)-CYTOSINE FORMUL ZCY C7 H12 N3 O6 P1 RESIDUE ZD6 54 CONECT CAK 4 CAM CBC HAK1 HAK2 CONECT CAM 4 CAK NBD HAM1 HAM2 CONECT NBD 3 CAM CAB CAN CONECT CAB 4 NBD HAB1 HAB2 HAB3 CONECT CAN 4 NBD CAL HAN1 HAN2 CONECT CAL 4 CAN CBC HAL1 HAL2 CONECT CBC 4 CAK CAL CAO HBC CONECT CAO 4 CBC OAT HAO1 HAO2 CONECT OAT 2 CAO CAY CONECT CAY 3 OAT CAI CAX CONECT CAI 3 CAY C4 HAI CONECT CAX 3 CAY OAS CAJ CONECT OAS 2 CAX CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAJ 3 CAX C5 HAJ CONECT C5 3 CAJ C4 C6 CONECT C4 3 CAI C5 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAR CONECT NAR 2 C6 CAW CONECT CAW 3 NAR CAF CAV CONECT CAF 3 CAW CAE HAF CONECT CAE 3 CAF CAU HAE CONECT CAU 3 CAE BR CAH CONECT BR 1 CAU CONECT CAH 3 CAU CAV HAH CONECT CAV 3 CAW CAH FAC CONECT FAC 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH END HET ZD6 54 HETNAM ZD6 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDI HETNAM 2 ZD6 N-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE FORMUL ZD6 C22 H24 Br1 F1 N4 O2 RESIDUE ZD9 33 CONECT C1 3 N2 C6 O7 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 C39 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C11 CONECT C6 3 C1 C5 C8 CONECT O7 1 C1 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 C38 CONECT C11 3 C5 C10 H11 CONECT C12 4 C9 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 2 N13 C15 CONECT C15 2 C14 C16 CONECT C16 4 C15 H16 H16A H16B CONECT C38 4 C10 H38 H38A H38B CONECT C39 4 C3 H39 H39A H39B CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET ZD9 33 HETNAM ZD9 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin- HETNAM 2 ZD9 4(3H)-one FORMUL ZD9 C14 H15 N3 O1 RESIDUE ZDM 72 CONECT C1 4 C2 C6 O49 H1 CONECT O1 2 C9 C10 CONECT C2 4 C1 C3 O55 H2 CONECT O2 2 C8 HO2 CONECT C3 4 C2 C4 O7 H3 CONECT O3 2 C5 HO3 CONECT C4 4 C3 O5 C57 H4 CONECT O4 2 C7 HO4 CONECT C5 4 O3 C7 C10 H5 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O6 2 C11 H101 CONECT C7 4 O4 C5 C8 H7 CONECT O7 2 C3 C10 CONECT C8 4 O2 C7 C9 H8 CONECT C9 4 O1 C8 C11 H9 CONECT C10 4 O1 C5 O7 H10 CONECT C11 4 O6 C9 H11 H16 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 H18 H18A CONECT C19 4 C18 C22 H19 H19A CONECT C22 4 C19 C25 H22 H20 CONECT C25 4 C22 C28 H25 H221 CONECT C28 4 C25 C31 H28 H28A CONECT C31 4 C28 C34 H31 H26 CONECT C34 4 C31 C20 H34 H34A CONECT O49 2 C1 HO49 CONECT O55 2 C2 HO55 CONECT C57 4 C4 O61 H57 H57A CONECT O61 2 C57 HO61 CONECT C20 4 C34 C21 H341 H35 CONECT C21 4 C20 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H20 1 C22 CONECT H25 1 C25 CONECT H221 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H26 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO49 1 O49 CONECT HO55 1 O55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO61 1 O61 CONECT H341 1 C20 CONECT H35 1 C20 CONECT H36 1 C21 CONECT H37 1 C21 CONECT H38 1 C21 END HET ZDM 72 HETSYN ZDM nonyl-beta-D-maltoside HETNAM ZDM nonyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside FORMUL ZDM C21 H40 O11 RESIDUE ZDP 30 CONECT OAE 2 CAP HOAE CONECT CAP 3 OAE OAG CAS CONECT OAG 1 CAP CONECT CAS 4 CAP NAB CAK HAS CONECT NAB 3 CAS HAB1 HAB2 CONECT CAK 4 CAS CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAM HAJ1 HAJ2 CONECT CAM 4 CAJ CAT HAM1 HAM2 CONECT CAT 4 CAM NAC CAQ CAN CONECT NAC 3 CAT HAC1 HAC2 CONECT CAQ 3 CAT OAH OAF CONECT OAH 2 CAQ HOAH CONECT OAF 1 CAQ CONECT CAN 4 CAT HAN1 HAN2 HAN3 CONECT HOAE 1 OAE CONECT HAS 1 CAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAH 1 OAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN END HET ZDP 30 HETNAM ZDP (2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID FORMUL ZDP C8 H16 N2 O4 RESIDUE ZDR 30 CONECT CAN 4 CAT HAN1 HAN2 HAN3 CONECT CAT 4 CAN NAC CAQ CAM CONECT NAC 3 CAT HAC1 HAC2 CONECT CAQ 3 CAT OAF OAH CONECT OAF 2 CAQ HOAF CONECT OAH 1 CAQ CONECT CAM 4 CAT CAJ HAM1 HAM2 CONECT CAJ 4 CAM CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAS HAK1 HAK2 CONECT CAS 4 CAK NAB CAP HAS CONECT NAB 3 CAS HAB1 HAB2 CONECT CAP 3 CAS OAE OAG CONECT OAE 2 CAP HOAE CONECT OAG 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAS 1 CAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HOAE 1 OAE END HET ZDR 30 HETNAM ZDR (2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID FORMUL ZDR C8 H16 N2 O4 RESIDUE ZDU 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A C5G H5B1 H5B2 CONECT C5G 4 C5B N5D H5G1 H5G2 CONECT N5D 3 C5G H5D1 H5D2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 xxCONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5G1 1 C5G CONECT H5G2 1 C5G CONECT H5D1 1 N5D CONECT H5D2 1 N5D CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' xxCONECT HOP3 1 OP3 END HET ZDU 44 HETNAM ZDU 5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL ZDU C12 H20 N3 O8 P1 RESIDUE ZDV 17 CONECT C1 3 C2 C21 H1 CONECT C2 3 C1 C3 C18 CONECT C3 4 C2 N9 H3 H3A CONECT N9 3 C3 HN9 H2 CONECT C18 3 C2 C19 H18 CONECT C19 3 C18 F7 C20 CONECT F7 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN9 1 N9 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 N9 END HET ZDV 17 HETNAM ZDV 1-(3-fluorophenyl)methanamine FORMUL ZDV C7 H8 F1 N1 RESIDUE ZEA 29 CONECT O16 2 C14 H16 CONECT C14 4 O16 C13 H141 H142 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C6 H10 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 C8 H7 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H16 1 O16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET ZEA 29 HETSYN ZEA TRANS-ZEATIN HETNAM ZEA (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol FORMUL ZEA C10 H13 N5 O1 RESIDUE ZEB 31 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET ZEB 31 HETNAM ZEB 4-HYDROXY-3,4-DIHYDRO-ZEBULARINE FORMUL ZEB C9 H14 N2 O6 RESIDUE ZEC 20 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 S8 C5 CONECT S8 2 C6 C9 CONECT C9 3 S8 S11 N10 CONECT S11 4 C9 N14 O13 O12 CONECT N14 3 S11 H141 H142 CONECT O13 1 S11 CONECT O12 1 S11 CONECT N10 2 C9 C5 CONECT C5 3 C6 N10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4 1 C4 CONECT H3 1 C3 END HET ZEC 20 HETNAM ZEC 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE FORMUL ZEC C7 H6 N2 O3 S2 RESIDUE ZED 40 CONECT CZ1 3 CZ2 CZ6 HZ1 CONECT CZ2 3 CZ1 CZ3 SZ1 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 HZ4 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT CZ7 4 CZ8 CZ9 NZ1 HZ7 CONECT CZ8 3 CZ7 OZ1 OZ2 CONECT CZ9 4 CZ7 CZA HZ91 HZ92 CONECT CZA 4 CZ9 CZB SZ1 H100 CONECT CZB 4 CZA NZ1 H111 H112 CONECT CZC 4 CZD H121 H122 H123 CONECT CZD 4 CZC CZE CZF H133 CONECT CZE 3 CZD OZ3 NZ1 CONECT CZF 4 CZD SZ2 H151 H152 CONECT OZ1 2 CZ8 HOZ1 CONECT OZ2 1 CZ8 CONECT OZ3 1 CZE CONECT NZ1 3 CZ7 CZB CZE CONECT SZ1 2 CZ2 CZA CONECT SZ2 2 CZF HSZ2 CONECT HZ1 1 CZ1 CONECT HZ3 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HZ6 1 CZ6 CONECT HZ7 1 CZ7 CONECT HZ91 1 CZ9 CONECT HZ92 1 CZ9 CONECT H100 1 CZA CONECT H111 1 CZB CONECT H112 1 CZB CONECT H121 1 CZC CONECT H122 1 CZC CONECT H123 1 CZC CONECT H133 1 CZD CONECT H151 1 CZF CONECT H152 1 CZF CONECT HOZ1 1 OZ1 CONECT HSZ2 1 SZ2 END HET ZED 40 HETSYN ZED ZOFENOPRILAT HETNAM ZED L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-( HETNAM 2 ZED PHENYLTHIO)-, 4S FORMUL ZED C15 H19 N1 O3 S2 RESIDUE ZEM 76 CONECT ZN 4 NA NB NC ND CONECT NA 3 ZN C1A C4A CONECT NB 3 ZN C1B C4B CONECT NC 3 ZN C1C C4C CONECT ND 3 ZN C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B OZ C4A CONECT OZ 2 CHB HZ CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HZ 1 OZ CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET ZEM 76 HETSYN ZEM ZN(II)-(20-OXO-PROTOPORPHYRIN IX) HETNAM ZEM 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II) FORMUL ZEM C34 H32 N4 O5 Zn1 RESIDUE ZEN 61 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 N1 C5 H6 CONECT C4 3 C3 C5 N7 CONECT N7 3 C4 C8 C12 CONECT C8 4 N7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C11 4 C12 C10 H112 H111 CONECT C12 4 N7 C11 H122 H121 CONECT C10 4 C9 C11 C13 H10 CONECT C13 3 C10 O23 N14 CONECT O23 1 C13 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H152 H151 CONECT C16 4 C15 N17 H162 H161 CONECT C18 4 C19 N17 H182 H181 CONECT C19 4 N14 C18 H192 H191 CONECT N17 3 C16 C18 S20 CONECT S20 4 N17 O21 O22 C24 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C24 3 S20 C25 C33 CONECT C25 3 C24 C26 H25 CONECT C33 3 C24 C34 H33 CONECT C34 3 C33 C27 H34 CONECT C26 3 C25 C27 C31 CONECT C27 3 C34 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C30 3 C31 C29 H30 CONECT C31 3 C26 C30 H31 CONECT C29 3 C28 C30 CL32 CONECT CL32 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H10 1 C10 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET ZEN 61 HETNAM ZEN [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- ( HETNAM 2 ZEN 3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANON HETNAM 3 ZEN E FORMUL ZEN C25 H27 Cl1 N4 O3 S1 RESIDUE ZES 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT C10 3 C3 N11 O34 CONECT N11 3 C10 C12 C14 CONECT C12 3 N11 N13 O33 CONECT N13 3 C4 C12 C27 CONECT C14 4 N11 C15 H141 H142 CONECT C15 3 C14 C18 C22 CONECT C18 3 C15 C19 F35 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 BR3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C21 H22 CONECT CL6 1 C6 CONECT C27 4 N13 C28 H271 H272 CONECT C28 3 C27 O31 O32 CONECT O31 1 C28 CONECT O32 2 C28 H32 CONECT O33 1 C12 CONECT O34 1 C10 CONECT F35 1 C18 CONECT BR3 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H32 1 O32 END HET ZES 37 HETNAM ZES [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIH HETNAM 2 ZES YDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID FORMUL ZES C17 H11 Br1 Cl1 F1 N2 O4 RESIDUE ZEX 98 CONECT C6 3 C1 C5 C7 CONECT C17 4 C1 H171 H172 H173 CONECT C4 4 C3 C5 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C17 C2 C16 CONECT C5 3 C6 C4 C18 CONECT C18 4 C5 H181 H182 H183 CONECT C16 4 C1 H161 H162 H163 CONECT O23 2 C23 H1 CONECT C26 3 C27 C21 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H191 H192 H193 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H201 H202 H203 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C35 3 C15 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C40 C32 CONECT C40 4 C33 H401 H402 H403 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C39 C28 CONECT C39 4 C29 H391 H392 H393 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT C21 4 C26 C36 C37 C22 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 O23 C22 C24 H23 CONECT C24 4 C23 C25 C38 H24 CONECT C25 3 C26 C24 H25 CONECT C38 4 C24 H381 H382 H383 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O23 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET ZEX 98 HETSYN ZEX ZEAXANTHIN HETNAM ZEX (3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL FORMUL ZEX C40 H56 O2 RESIDUE ZEZ 29 CONECT C15 4 C13 H15 H15A H15B CONECT C13 3 C15 C14 C12 CONECT C14 4 C13 O16 H14 H14A CONECT O16 2 C14 HO16 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H11 H11A CONECT N10 3 C11 C1 HN10 CONECT C1 3 N10 C6 N2 CONECT C6 3 C1 N7 C5 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C5 HN9 CONECT C5 3 C6 N9 N4 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 H3 CONECT N2 2 C1 C3 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO16 1 O16 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H3 1 C3 END HET ZEZ 29 HETSYN ZEZ CIS-ZEATIN HETNAM ZEZ (2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol FORMUL ZEZ C10 H13 N5 O1 RESIDUE ZF0 20 CONECT N3 3 C9 HN3 H2 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2 1 N3 END HET ZF0 20 HETNAM ZF0 1-(3-methylphenyl)methanamine FORMUL ZF0 C8 H11 N1 RESIDUE ZFB 42 CONECT N1 3 C1 C9 HN1 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 N1 C10 C12 H9 CONECT C10 3 C9 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 2 C11 N3 CONECT N3 1 N2 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET ZFB 42 HETNAM ZFB (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTAN HETNAM 2 ZFB E-1-DIAZONIUM FORMUL ZFB C18 H18 N3 O3 1+ RESIDUE ZG1 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 N4 C18 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 N8 C15 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT C15 3 C7 C16 C19 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N3 C6 N17 CONECT C19 3 C15 O20 N24 CONECT O20 2 C19 N21 CONECT N21 2 O20 C22 CONECT C22 3 N21 C23 N24 CONECT C23 4 C22 C26 H23 H23A CONECT N24 2 C19 C22 CONECT N25 3 C26 C27 C28 CONECT C26 3 C23 N25 O29 CONECT C27 4 N25 C30 H27 H27A CONECT C28 4 N25 C31 H28 H28A CONECT O29 1 C26 CONECT C30 4 C27 C31 H30 H30A CONECT C31 4 C28 C30 H31 H31A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET ZG1 58 HETNAM ZG1 1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadi HETNAM 2 ZG1 azol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4 HETNAM 3 ZG1 -b]pyridin-4-amine FORMUL ZG1 C21 H27 N7 O3 RESIDUE ZG2 72 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 N4 C21 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C21 CONECT C7 3 C6 N8 C18 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT C18 3 C7 C19 C22 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N3 C6 N20 CONECT C22 3 C18 N23 O30 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C29 CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 N27 O41 CONECT N27 3 C26 C28 C38 CONECT C28 4 N27 C40 H28 H28A CONECT C29 3 C24 O30 C31 CONECT O30 2 C22 C29 CONECT C31 4 C29 C32 H31 H31A CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C36 3 C32 C37 H36 CONECT C37 3 C35 C36 H37 CONECT C38 4 N27 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C28 C39 H40 H40A CONECT O41 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 END HET ZG2 72 HETNAM ZG2 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol HETNAM 2 ZG2 -2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo HETNAM 3 ZG2 [3,4-b]pyridin-4-amine FORMUL ZG2 C29 H34 N6 O3 RESIDUE ZGA 95 CONECT CAA 3 CBI HAA HAAA CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CBG HAC HACA HACB CONECT CAD 4 CBN HAD HADA HADB CONECT CAE 4 CBO HAE HAEA HAEB CONECT CAF 4 CBP HAF HAFA HAFB CONECT OAG 1 CBG CONECT OAH 1 CBH CONECT OAI 2 CBJ HOAI CONECT OAJ 2 CBK HOAJ CONECT OAK 1 CBL CONECT OAL 1 CBJ CONECT OAM 1 CBK CONECT OAN 2 CBL HOAN CONECT OAO 2 CBQ HOAO CONECT OAP 2 CBU HOAP CONECT CAQ 3 CAR CBH HAQ CONECT CAR 3 CAQ CBN HAR CONECT CAS 3 CAT CAU HAS CONECT CAT 3 CAS CAV HAT CONECT CAU 3 CAS CAW HAU CONECT CAV 3 CAT CBM HAV CONECT CAW 3 CAU CBM HAW CONECT CAX 4 CAB CBO HAX HAXA CONECT CAY 4 CAZ CBI HAY HAYA CONECT CAZ 4 CAY CBV HAZ HAZA CONECT CBA 4 CBM CBP HBA HBAA CONECT CBB 4 CBN CBO HBB HBBA CONECT OBC 2 CBG CBR CONECT OBD 2 CBH CBT CONECT OBE 2 CBS CBV CONECT OBF 2 CBV CBW CONECT CBG 3 CAC OAG OBC CONECT CBH 3 OAH CAQ OBD CONECT CBI 3 CAA CAY CBR CONECT CBJ 3 OAI OAL CBS CONECT CBK 3 OAJ OAM CBU CONECT CBL 3 OAK OAN CBW CONECT CBM 3 CAV CAW CBA CONECT CBN 4 CAD CAR CBB HBN CONECT CBO 4 CAE CAX CBB HBO CONECT CBP 4 CAF CBA CBR HBP CONECT CBQ 4 OAO CBT CBV HBQ CONECT CBR 4 OBC CBI CBP HBR CONECT CBS 4 OBE CBJ CBU HBS CONECT CBT 4 OBD CBQ CBW HBT CONECT CBU 4 OAP CBK CBS CBW CONECT CBV 4 CAZ OBE OBF CBQ CONECT CBW 4 OBF CBL CBT CBU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAN 1 OAN END HET ZGA 95 HETSYN ZGA (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3 HETSYN 2 ZGA -methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl HETSYN 3 ZGA oct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]o HETSYN 4 ZGA ctane-3,4,5-tricarboxylic acid HETNAM ZGA Zaragozic acid A FORMUL ZGA C35 H46 O14 RESIDUE ZGB 28 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C4 C5 CONECT C2 3 C1 C3 C4 CONECT O2 1 C11 CONECT C3 3 C2 C8 H3 CONECT O3 2 C11 HO3 CONECT C4 3 O1 C2 C6 CONECT C5 4 O1 H5 H5A H5B CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 O2 O3 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET ZGB 28 HETNAM ZGB 3-(4-methoxy-3-methylphenyl)propanoic acid FORMUL ZGB C11 H14 O3 RESIDUE ZGC 25 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT O2 2 C10 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C10 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 O2 O3 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET ZGC 25 HETNAM ZGC 3-(4-methoxyphenyl)propanoic acid FORMUL ZGC C10 H12 O3 RESIDUE ZGE 43 CONECT O10 1 C10 CONECT C10 3 O10 C11 N5 CONECT C11 4 C10 H1 H2 H3 CONECT N5 3 C10 C5 H4 CONECT C5 4 N5 C4 C6 H5 CONECT C4 4 C5 N4 C3 H6 CONECT N4 3 C4 C12 H7 CONECT C12 3 N4 N7 N6 CONECT N7 3 C12 H8 H9 CONECT N6 2 C12 H10 CONECT C3 3 C4 F1 C2 CONECT F1 1 C3 CONECT C6 4 C5 O6 C7 H11 CONECT O6 2 C6 C2 CONECT C2 3 C3 O6 C1 CONECT C1 3 C2 O1B O1A CONECT O1B 1 C1 CONECT O1A 2 C1 H12 CONECT C7 4 C6 O7 C8 H13 CONECT O7 2 C7 H14 CONECT C8 4 C7 O8 C9 H15 CONECT O8 2 C8 H16 CONECT C9 4 C8 O9 H17 H18 CONECT O9 2 C9 H19 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 N5 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H7 1 N4 CONECT H8 1 N7 CONECT H9 1 N7 CONECT H10 1 N6 CONECT H11 1 C6 CONECT H12 1 O1A CONECT H13 1 C7 CONECT H14 1 O7 CONECT H15 1 C8 CONECT H16 1 O8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 O9 END HET ZGE 43 HETNAM ZGE (2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2- HETNAM 2 ZGE [(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyr HETNAM 3 ZGE an-6-carboxylic acid FORMUL ZGE C12 H19 F1 N4 O7 RESIDUE ZGL 20 CONECT C 3 O N1 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 3 C HN1 HN1A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 END HET ZGL 20 HETSYN ZGL Iso-D-glutamine HETNAM ZGL D-alpha-glutamine FORMUL ZGL C5 H10 N2 O3 RESIDUE ZGU 32 CONECT P 4 O1P O2P O3G OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G H3G1 H3G2 CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HA CONECT C1G 4 C2G N9 H1G1 H1G2 CONECT N9 3 C1G C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT OXT 2 P HOT xxCONECT H1P 1 O1P xxCONECT HOT 1 OXT CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 END HET ZGU 32 HETNAM ZGU (S)-1'-(2',3'-DIHYDROXYPROPYL)-GUANINE FORMUL ZGU C8 H12 N5 O6 P1 RESIDUE ZH1 50 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C7 C9 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C4 C12 H7 CONECT C8 3 C10 C11 H8 CONECT C9 3 C3 C4 C10 CONECT C10 3 C2 C8 C9 CONECT C11 3 C5 C8 C13 CONECT C12 3 C6 C7 O27 CONECT C13 3 C11 O21 O28 CONECT C14 4 C15 C16 O23 H14 CONECT C15 4 C14 C17 O24 H15 CONECT C16 4 C14 C18 O25 H16 CONECT C17 4 C15 C20 O22 H17 CONECT C18 4 C16 O22 O27 H18 CONECT C19 4 O28 H19 H19A H19B CONECT C20 4 C17 O26 H20 H20A CONECT O21 1 C13 CONECT O22 2 C17 C18 CONECT O23 2 C14 HO23 CONECT O24 2 C15 HO24 CONECT O25 2 C16 HO25 CONECT O26 2 C20 HO26 CONECT O27 2 C12 C18 CONECT O28 2 C13 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET ZH1 50 HETNAM ZH1 methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxy HETNAM 2 ZH1 late FORMUL ZH1 C20 H22 O8 RESIDUE ZH2 45 CONECT C10 3 C09 C11 H10 CONECT C13 2 C12 C14 CONECT C15 2 C14 C16 CONECT C17 3 C16 C18 C23 CONECT C20 3 C22 C19 N21 CONECT C22 3 C20 C23 H22 CONECT C24 3 C12 C25 H24 CONECT C26 4 C28 C05 O27 H26 CONECT C28 4 C26 H28 H28A H28B CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C26 C02 N06 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 C25 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C24 C11 CONECT C14 2 C13 C15 CONECT C16 2 C15 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N21 3 C20 HN21 HN2A CONECT C23 3 C17 C22 H23 CONECT C25 3 C24 C09 H25 CONECT O27 2 C26 HO27 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO27 1 O27 END HET ZH2 45 HETNAM ZH2 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 ZH2 droxy-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL ZH2 C21 H17 N3 O4 RESIDUE ZH3 7 CONECT ZN 3 OH1 OH2 OH3 CONECT OH1 2 ZN HH1 CONECT OH2 2 ZN HH2 CONECT OH3 2 ZN HH3 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HH3 1 OH3 END HET ZH3 7 HETNAM ZH3 ZINC TRIHYDROXIDE FORMUL ZH3 H3 O3 Zn1 1- RESIDUE ZH4 45 CONECT C10 3 C09 C11 H10 CONECT C13 2 C12 C14 CONECT C15 2 C14 C16 CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT C24 3 C12 C25 H24 CONECT C26 4 C28 C05 O27 H26 CONECT C28 4 C26 H28 H28A H28B CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C26 C02 N06 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 C25 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C24 C11 CONECT C14 2 C13 C15 CONECT C16 2 C15 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N23 3 C21 HN23 HN2A CONECT C25 3 C24 C09 H25 CONECT O27 2 C26 HO27 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H25 1 C25 CONECT HO27 1 O27 END HET ZH4 45 HETNAM ZH4 4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 ZH4 droxy-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL ZH4 C21 H17 N3 O4 RESIDUE ZHH 24 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 O1 CE1 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET ZHH 24 HETNAM ZHH 2-(4-METHOXYPHENYL)ETHANAMINE FORMUL ZHH C9 H13 N1 O1 RESIDUE ZHK 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 S16 H4 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 H5 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 S12 CONECT C10 3 C9 C11 H8 CONECT C11 3 C6 C10 H9 CONECT S12 4 C9 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 H10 H11 CONECT S16 2 C2 C17 CONECT C17 3 S16 N18 N24 CONECT N18 3 C17 C20 H19 CONECT C20 3 N18 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 C23 C33 CONECT C23 3 C22 N24 C25 CONECT N24 2 C17 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H12 CONECT C27 3 C26 C28 H13 CONECT C28 3 C27 C29 CL2 CONECT C29 3 C28 C30 CL1 CONECT C30 3 C25 C29 H14 CONECT CL1 1 C29 CONECT CL2 1 C28 CONECT C33 2 C22 N34 CONECT N34 1 C33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 N5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 N15 CONECT H11 1 N15 CONECT H19 1 N18 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C30 END HET ZHK 48 HETNAM ZHK (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihyd HETNAM 2 ZHK ropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propana HETNAM 3 ZHK mide FORMUL ZHK C20 H15 Cl2 N5 O4 S2 RESIDUE ZHP 32 CONECT P 4 O1P O2P O3G OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G HA1 HB2 CONECT C2G 4 C3G O2G C1G HA CONECT O2G 2 C2G H2G CONECT C1G 4 C2G N1 HB1 HC2 CONECT N1 3 C1G C2 C6 CONECT C2 3 N1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT OXT 2 P HOT xxCONECT H1P 1 O1P xxCONECT HOT 1 OXT CONECT HA1 1 C3G CONECT HB2 1 C3G CONECT HA 1 C2G CONECT H2G 1 O2G CONECT HB1 1 C1G CONECT HC2 1 C1G CONECT H6 1 C6 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3 1 O3 CONECT H5 1 C5 END HET ZHP 32 HETNAM ZHP (S)-1'-(2',3'-DIHYDROXYPROPYL)-HYDROXYPYRIDONE FORMUL ZHP C9 H14 N1 O7 P1 RESIDUE ZHZ 23 CONECT O2 1 CA CONECT CA 3 O2 N2 CB CONECT N2 3 CA HN21 HN22 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 O1 CE1 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET ZHZ 23 HETNAM ZHZ 2-(4-METHOXYPHENYL)ACETAMIDE FORMUL ZHZ C9 H11 N1 O2 RESIDUE ZID 82 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N C7Z CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C7Z 3 C4N O7Z C4Z CONECT O7Z 1 C7Z CONECT N1Z 2 C2Z C6Z CONECT C2Z 3 N1Z C3Z H2Z CONECT C3Z 3 C2Z C4Z H3Z CONECT C4Z 3 C7Z C3Z C5Z CONECT C5Z 3 C4Z C6Z H5Z CONECT C6Z 3 N1Z C5Z H6Z xxCONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2Z 1 C2Z CONECT H3Z 1 C3Z CONECT H5Z 1 C5Z CONECT H6Z 1 C6Z END HET ZID 82 HETNAM ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE FORMUL ZID C27 H30 N8 O15 P2 RESIDUE ZIG 53 CONECT C1 4 O33 H1 H1A H1B CONECT C2 3 C4 C15 H2 CONECT C3 3 C5 C16 H3 CONECT C4 3 C2 C19 H4 CONECT C5 3 C3 C20 H5 CONECT C6 3 C8 C17 H6 CONECT C7 3 C9 C18 H7 CONECT C8 3 C6 N27 H8 CONECT C9 3 C7 N26 H9 CONECT C10 3 C15 C22 H10 CONECT C11 3 C16 C24 H11 CONECT C12 3 C21 C23 H12 CONECT C13 3 C17 N29 H13 CONECT C14 3 C21 N28 H14 CONECT C15 3 C2 C10 C21 CONECT C16 3 C3 C11 F34 CONECT C17 3 C6 C13 C18 CONECT C18 3 C7 C17 C22 CONECT C19 3 C4 C22 N26 CONECT C20 3 C5 C24 S36 CONECT C21 3 C12 C14 C15 CONECT C22 3 C10 C18 C19 CONECT C23 3 C12 C25 N30 CONECT C24 3 C11 C20 F35 CONECT C25 3 C23 N28 O33 CONECT N26 2 C9 C19 CONECT N27 2 C8 N29 CONECT N28 2 C14 C25 CONECT N29 2 C13 N27 CONECT N30 3 C23 S36 HN30 CONECT O31 1 S36 CONECT O32 1 S36 CONECT O33 2 C1 C25 CONECT F34 1 C16 CONECT F35 1 C24 CONECT S36 4 C20 N30 O31 O32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN30 1 N30 END HET ZIG 53 HETNAM ZIG 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6 HETNAM 2 ZIG -yl)pyridin-3-yl]benzenesulfonamide FORMUL ZIG C25 H17 F2 N5 O3 S1 RESIDUE ZIN 30 CONECT CAA 3 CAB CAC CAF CONECT CAB 3 CAA CAD OAM CONECT CAC 4 CAA CAH HAC HACA CONECT CAD 3 CAB NAG CAJ CONECT CAF 3 CAA CAK HAF CONECT NAG 2 CAD CAT CONECT CAH 3 CAC NAI CAV CONECT NAI 2 CAH CAU CONECT CAJ 3 CAD CAK CAW CONECT CAK 3 CAF CAJ HAK CONECT OAM 2 CAB HOAM CONECT CAT 3 NAG CAY HAT CONECT CAU 3 NAI CAZ HAU CONECT CAV 3 CAH CBA HAV CONECT CAW 3 CAJ CAY HAW CONECT CAY 3 CAT CAW HAY CONECT CAZ 3 CAU CBA HAZ CONECT CBA 3 CAV CAZ HBA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HOAM 1 OAM CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET ZIN 30 HETNAM ZIN 7-(pyridin-2-ylmethyl)quinolin-8-ol FORMUL ZIN C15 H12 N2 O1 RESIDUE ZIO 109 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 H12 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 HB CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 H6 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C33 O10 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 O10 H331 H332 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HA CONECT C36 4 C13 H361 H362 H363 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 H8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 H16 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HC CONECT O10 2 C8 C33 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C31 4 C4 H311 H312 H313 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HB 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HA 1 O12 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HC 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET ZIO 109 HETSYN ZIO OLEANDOMYCIN HETNAM ZIO (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11 HETNAM 2 ZIO ,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIM HETNAM 3 ZIO ETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPI HETNAM 4 ZIO RO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-AR HETNAM 5 ZIO ABINO-HEXOPYRANOSIDE FORMUL ZIO C35 H61 N1 O12 RESIDUE ZIP 28 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C6 H10 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 C8 H7 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET ZIP 28 HETSYN ZIP ISOPENTENYLADENINE HETNAM ZIP N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE FORMUL ZIP C10 H13 N5 RESIDUE ZIR 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N10 3 C6 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET ZIR 45 HETNAM ZIR N-(3-methylbut-2-en-1-yl)adenosine FORMUL ZIR C15 H21 N5 O4 RESIDUE ZIT 124 CONECT C1 3 C2 O1 O14 CONECT C2 4 C1 C3 C17 H2 CONECT C3 4 C2 C4 O1B H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C5 C7 C19 O6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 C21 CONECT C11 4 N10 C12 C22 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 C23 O13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C2 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C6 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 N10 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 C13 H231 H232 H233 CONECT O1 1 C1 CONECT O6 2 C6 HO6 CONECT O12 2 C12 HO12 CONECT O13 2 C13 HO13 CONECT O14 2 C1 C14 CONECT C1A 4 C2A O1A O5A H1A1 CONECT C2A 4 C1A C3A O2A H2A1 CONECT C3A 4 C2A C4A N3A H3A1 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A O5A H5A1 CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT C1B 4 C2B O1B O5B H1B1 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B O5B H5B1 CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT C8B 4 O3B H8B1 H8B2 H8B3 CONECT O1B 2 C3 C1B CONECT O3B 2 C3B C8B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H1A1 1 C1A CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT HO2A 1 O2A CONECT H1B1 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT HO4B 1 O4B END HET ZIT 124 HETNAM ZIT AZITHROMYCIN FORMUL ZIT C38 H72 N2 O12 RESIDUE ZK1 42 CONECT OAA 1 CAT CONECT OAB 1 CAU CONECT OAC 1 PBA CONECT OAD 2 PBA HOAD CONECT OAE 2 PBA HOAE CONECT FAF 1 CAZ CONECT FAG 1 CAZ CONECT FAH 1 CAZ CONECT CAI 3 CAR CAW HAI CONECT CAJ 3 CAS CAV HAJ CONECT CAK 4 CAM OAQ HAK HAKA CONECT CAL 4 CAN OAQ HAL HALA CONECT CAM 4 CAK NAX HAM HAMA CONECT CAN 4 CAL NAX HAN HANA CONECT CAO 4 NAY PBA HAO HAOA CONECT NAP 3 CAT CAV HNAP CONECT OAQ 2 CAK CAL CONECT CAR 3 CAI CAS NAX CONECT CAS 3 CAJ CAR CAZ CONECT CAT 3 OAA NAP CAU CONECT CAU 3 OAB CAT NAY CONECT CAV 3 CAJ NAP CAW CONECT CAW 3 CAI CAV NAY CONECT NAX 3 CAM CAN CAR CONECT NAY 3 CAO CAU CAW CONECT CAZ 4 FAF FAG FAH CAS CONECT PBA 4 OAC OAD OAE CAO xxCONECT HOAD 1 OAD xxCONECT HOAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP END HET ZK1 42 HETSYN ZK1 [[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom HETSYN 2 ZK1 ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid HETNAM ZK1 {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-di HETNAM 2 ZK1 hydroquinoxalin-1(2H)-yl]methyl}phosphonic acid FORMUL ZK1 C14 H15 F3 N3 O6 P1 RESIDUE ZK5 56 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 F9 CONECT C10 4 C5 C1 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H211 H212 CONECT F9 1 C9 CONECT O1 1 C3 CONECT O2 2 C11 H2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H5 1 O5 END HET ZK5 56 HETNAM ZK5 9ALPHA-FLUOROCORTISOL FORMUL ZK5 C21 H29 F1 O5 RESIDUE ZK9 48 CONECT C1 3 C2 C6 H29 CONECT C2 3 C1 C3 C23 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H31 CONECT C6 3 C1 C5 H32 CONECT O7 2 C4 C8 CONECT C8 3 O7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C13 O14 CONECT C11 3 C8 C12 F26 CONECT C12 3 C11 C13 C27 CONECT C13 3 C10 C12 F28 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H33 CONECT C17 3 C16 C18 H34 CONECT C18 3 C17 C19 H35 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H36 CONECT C21 4 C19 N22 H37 H38 CONECT N22 4 C21 H39 H45 H46 CONECT C23 3 C2 N24 N25 CONECT N24 3 C23 H40 H48 CONECT N25 3 C23 H41 H47 CONECT F26 1 C11 CONECT C27 4 C12 H42 H43 H44 CONECT F28 1 C13 CONECT H29 1 C1 CONECT H30 1 C3 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 N22 CONECT H45 1 N22 CONECT H46 1 N22 CONECT H40 1 N24 CONECT H48 1 N24 CONECT H41 1 N25 CONECT H47 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET ZK9 48 HETSYN ZK9 ZK-806299 HETNAM ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIF HETNAM 2 ZK9 LUORO-4-METHYL-PYRIDINE FORMUL ZK9 C20 H20 F2 N4 O2 2+ RESIDUE ZKD 66 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1B O2B O3A S1' CONECT C1' 4 C2' O5' S1' H1' CONECT O1A 2 PA HO1A CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT N2' 3 C2' C7' HN2' CONECT O2' 2 C2B HO2' CONECT C2' 4 C1' N2' C3' H2' CONECT O2A 1 PA CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT S1' 2 PB C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' xxCONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT HO2' 1 O2' CONECT H2B 1 C2B xxCONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 CONECT HN2' 1 N2' CONECT H2' 1 C2' END HET ZKD 66 HETNAM ZKD URIDINE-DIPHOSPHATE-1-DEOXY-1-THIO-N-ACETYLGLUCOSAMINE FORMUL ZKD C17 H27 N3 O16 P2 S1 RESIDUE ZLD 44 CONECT C2 3 C5 C1 N4 CONECT C5 3 C2 C16 H5 CONECT C9 4 C8 N11 H9 H9A CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C17 H3 CONECT N4 3 C2 C6 C7 CONECT C6 4 N4 C8 H6 H6A CONECT C7 3 N4 O10 O15 CONECT C8 4 C9 C6 O10 H8 CONECT O10 2 C7 C8 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H13 H13A H13B CONECT O14 1 C12 CONECT O15 1 C7 CONECT C16 3 C5 C17 F18 CONECT C17 3 C3 C16 N19 CONECT F18 1 C16 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET ZLD 44 HETSYN ZLD Linezold HETNAM ZLD N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3- HETNAM 2 ZLD oxazolidin-5-yl]methyl}acetamide FORMUL ZLD C16 H20 F1 N3 O4 RESIDUE ZM3 107 CONECT N 3 C14 C15 C16 CONECT C1 3 C2 C28 H1 CONECT O1 1 C5 CONECT C2 3 C1 C3 H2 CONECT O2 2 C11 C12 CONECT C3 3 C2 C4 H3 CONECT O3 2 C13 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 C12 C18 CONECT C5 3 O1 C4 C6 CONECT O5 1 C24 CONECT C6 4 C5 C7 C8 H6 CONECT O6 2 C24 C25 CONECT C7 4 C6 H7 H7A H7B CONECT O7 2 C29 C30 CONECT C8 4 C6 C9 H8 H8A CONECT O8 2 C31 C32 CONECT C9 4 C8 C10 C11 H9 CONECT O9 2 C33 HO9 CONECT C10 4 C9 H10 H10A H10B CONECT O10 2 C35 HO10 CONECT C11 4 O2 C9 C20 H11 CONECT O11 2 C30 C36 CONECT C12 4 O2 O4 C13 H12 CONECT C13 4 O3 C12 C14 H13 CONECT C14 4 N C13 C17 H14 CONECT C15 4 N H15 H15A H15B CONECT C16 4 N H16 H16A H16B CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 O4 C17 C19 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C11 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 O5 O6 C23 CONECT C25 4 O6 C26 C28 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C1 C25 C29 H28 CONECT C29 4 O7 C28 H29 H29A CONECT C30 4 O7 O11 C31 H30 CONECT C31 4 O8 C30 C33 H31 CONECT C32 4 O8 H32 H32A H32B CONECT C33 4 O9 C31 C35 H33 CONECT C35 4 O10 C33 C36 H35 CONECT C36 4 O11 C35 C37 H36 CONECT C37 4 C36 H37 H37A H37B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET ZM3 107 HETNAM ZM3 MYCINAMICIN III FORMUL ZM3 C36 H59 N1 O11 RESIDUE ZMA 40 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C5 CONECT O4 2 C3 HO4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 N12 N13 CONECT N12 2 C11 C18 CONECT N13 2 C11 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 HN15 HN1A CONECT N16 3 C14 N17 C18 CONECT N17 2 N16 C20 CONECT C18 3 N12 N16 N19 CONECT N19 2 C18 C20 CONECT C20 3 N17 N19 C21 CONECT C21 3 C20 C22 O25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O25 H24 CONECT O25 2 C21 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET ZMA 40 HETNAM ZMA 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5 HETNAM 2 ZMA ]triazin-5-yl)amino]ethyl}phenol FORMUL ZMA C16 H15 N7 O2 RESIDUE ZMG 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F13 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 S9 N12 CONECT S9 2 C8 C10 CONECT C10 4 S9 C11 C15 H10 CONECT C11 3 C10 N12 O14 CONECT N12 2 C8 C11 CONECT F13 1 C4 CONECT O14 1 C11 CONECT C15 4 C10 C16 C17 H15 CONECT C16 4 C15 H116 H216 H316 CONECT C17 4 C15 H117 H217 H317 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 END HET ZMG 30 HETSYN ZMG (R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-on HETSYN 2 ZMG e HETNAM ZMG (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-th HETNAM 2 ZMG iazol-4(5H)-one FORMUL ZMG C12 H13 F1 N2 O1 S1 RESIDUE ZMK 68 CONECT OAE 1 CBB CONECT CBB 3 OAE OAX CAR CONECT OAX 2 CBB CAA CONECT CAA 4 OAX H1 H2 H3 CONECT CAR 4 CBB CAM H4 H5 CONECT CAM 4 CAR CAL H6 H7 CONECT CAL 4 CAM CAN H8 H9 CONECT CAN 4 CAL CAT H10 H11 CONECT CAT 4 CAN CBC H12 H13 CONECT CBC 3 CAT OAF SAZ CONECT OAF 1 CBC CONECT SAZ 2 CBC CAQ CONECT CAQ 4 SAZ CAO H14 H15 CONECT CAO 4 CAQ NAV H16 H17 CONECT NAV 3 CAO CBA H18 CONECT CBA 3 NAV OAD CAS CONECT OAD 1 CBA CONECT CAS 4 CBA CAP H19 H20 CONECT CAP 4 CAS NAW H21 H22 CONECT NAW 3 CAP CBD H23 CONECT CBD 3 NAW OAG CBE CONECT OAG 1 CBD CONECT CBE 4 CBD OAI CBF H24 CONECT OAI 2 CBE H25 CONECT CBF 4 CBE CAC CAB CAU CONECT CAC 4 CBF H26 H27 H28 CONECT CAB 4 CBF H29 H30 H31 CONECT CAU 4 CBF OAY H32 H33 CONECT OAY 2 CAU PBG CONECT PBG 4 OAY OAJ OAK OAH CONECT OAJ 1 PBG CONECT OAK 2 PBG H34 CONECT OAH 2 PBG H35 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAT CONECT H13 1 CAT CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAV CONECT H19 1 CAS CONECT H20 1 CAS CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 NAW CONECT H24 1 CBE CONECT H25 1 OAI CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAU CONECT H33 1 CAU xxCONECT H34 1 OAK xxCONECT H35 1 OAH END HET ZMK 68 HETNAM ZMK methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosph HETNAM 2 ZMK onooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-ox HETNAM 3 ZMK oheptanoate FORMUL ZMK C19 H35 N2 O10 P1 S1 RESIDUE ZMO 93 CONECT O23 1 P24 CONECT P24 3 O23 O26 O27 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C31 C30 C32 CONECT C31 4 C29 H31 H31A H31B CONECT C30 4 C29 H30 H30A H30B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16A H16B C17 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT C17 4 C16 C18 H50 H51 CONECT C18 4 C17 H52 H53 H54 CONECT H50 1 C17 CONECT H51 1 C17 CONECT H52 1 C18 CONECT H53 1 C18 CONECT H54 1 C18 END HET ZMO 93 HETNAM ZMO {[(3S)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(9Z)-octadec-9 HETNAM 2 ZMO -enoylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobut HETNAM 3 ZMO yl]oxy}(oxo)phosphoniumolate FORMUL ZMO C29 H53 N2 O7 P1 S1 RESIDUE ZMP 83 CONECT O7 1 P1 CONECT P1 3 O7 O6 O5 CONECT O6 1 P1 CONECT O5 2 P1 C21 CONECT C21 4 O5 C18 H21 H21A CONECT C18 4 C21 C19 C20 C17 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C17 4 C18 O4 C16 H17 CONECT O4 2 C17 HO4 CONECT C16 3 C17 O3 N2 CONECT O3 1 C16 CONECT N2 3 C16 C15 HN2 CONECT C15 4 N2 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 3 C14 O2 N1 CONECT O2 1 C13 CONECT N1 3 C13 C12 HN1 CONECT C12 4 N1 C11 H12 H12A CONECT C11 4 C12 S1 H11 H11A CONECT S1 2 C11 C10 CONECT C10 3 S1 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C22 H1 H1A CONECT C22 4 C1 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET ZMP 83 HETNAM ZMP ({(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(te HETNAM 2 ZMP tradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl}oxy) HETNAM 3 ZMP (oxo)phosphoniumolate FORMUL ZMP C25 H47 N2 O7 P1 S1 RESIDUE ZMQ 87 CONECT O23 1 P24 CONECT P24 3 O23 O26 O27 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C31 C30 C32 CONECT C31 4 C29 H31 H31A H31B CONECT C30 4 C29 H30 H30A H30B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET ZMQ 87 HETNAM ZMQ {[(3S)-4-{[3-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}am HETNAM 2 ZMQ ino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobut HETNAM 3 ZMQ yl]oxy}(oxo)phosphoniumolate FORMUL ZMQ C27 H49 N2 O7 P1 S1 RESIDUE ZMR 43 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1 CONECT O1B 1 C1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT NE 2 C4 CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 3 CZ HN21 HN22 CONECT HO1 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET ZMR 43 HETSYN ZMR MODIFIED SIALIC ACID HETNAM ZMR ZANAMIVIR FORMUL ZMR C12 H20 N4 O7 RESIDUE ZN 1 END HET ZN 1 HETNAM ZN ZINC ION FORMUL ZN Zn1 2+ RESIDUE ZN2 1 END HET ZN2 1 HETNAM ZN2 ZINC ION ON 3-FOLD CRYSTAL AXIS FORMUL ZN2 Zn1 2+ RESIDUE ZN3 4 CONECT ZN 1 O1 CONECT O1 3 ZN HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET ZN3 4 HETNAM ZN3 ZINC ION, 1 WATER COORDINATED FORMUL ZN3 H2 O1 Zn1 2+ RESIDUE ZN4 40 CONECT S02 4 N11 O01 O19 C03 CONECT N11 3 S02 C12 H11 CONECT O01 1 S02 CONECT C05 3 C04 C06 H05 CONECT N14 3 C13 C17 C15 CONECT O19 1 S02 CONECT C04 3 C05 C03 C10 CONECT CL8 1 C07 CONECT C03 4 S02 C04 H031 H032 CONECT C18 4 C17 H181 H182 H183 CONECT C10 3 C04 C09 H10 CONECT C09 3 C10 C07 H09 CONECT C07 3 CL8 C09 C06 CONECT C06 3 C05 C07 H06 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 N14 C12 H131 H132 CONECT C17 4 N14 C18 H171 H172 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H11 1 N11 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ZN4 40 HETNAM ZN4 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulf HETNAM 2 ZN4 onamide FORMUL ZN4 C13 H21 Cl1 N2 O2 S1 RESIDUE ZNB 71 CONECT N53 2 N52 H1 CONECT N52 2 N53 N51 CONECT N51 2 N52 C5 CONECT C5 4 N51 C4 H2 H3 CONECT C4 4 C5 O4 C2 H4 CONECT O4 2 C4 C1 CONECT C2 4 C4 O2 C3 H5 CONECT O2 2 C2 H6 CONECT C3 4 C2 O3 C1 H7 CONECT O3 2 C3 H8 CONECT C1 4 O4 C3 N9A H9 CONECT N9A 3 C1 C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H10 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H11 H12 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A S81 CONECT S81 2 C8A C82 CONECT C82 4 S81 C83 H13 H14 CONECT C83 3 C82 O83 N5' CONECT O83 1 C83 CONECT N5' 3 C83 C5' H15 CONECT C5' 4 N5' C4' H16 H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H19 CONECT O3' 2 C3' H20 CONECT C2' 4 C3' O2' C1' H21 CONECT O2' 2 C2' H22 CONECT C1' 4 O4' C2' N9N H23 CONECT N9N 3 C1' C8N C4N CONECT C8N 3 N9N BR8 N7N CONECT BR8 1 C8N CONECT N7N 2 C8N C5N CONECT C5N 3 N7N C4N C6N CONECT C4N 3 N9N C5N N3N CONECT N3N 2 C4N C2N CONECT C2N 3 N3N N1N H24 CONECT N1N 2 C2N C6N CONECT C6N 3 C5N N1N N6N CONECT N6N 3 C6N H25 H26 CONECT H1 1 N53 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C1 CONECT H10 1 C2A CONECT H11 1 N6A CONECT H12 1 N6A CONECT H13 1 C82 CONECT H14 1 C82 CONECT H15 1 N5' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 C3' CONECT H20 1 O3' CONECT H21 1 C2' CONECT H22 1 O2' CONECT H23 1 C1' CONECT H24 1 C2N CONECT H25 1 N6N CONECT H26 1 N6N END HET ZNB 71 HETNAM ZNB 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-az HETNAM 2 ZNB anylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pu HETNAM 3 ZNB rin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-broma HETNAM 4 ZNB nyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]eth HETNAM 5 ZNB anamide FORMUL ZNB C22 H26 Br1 N14 O7 S1 1+ RESIDUE ZNE 74 CONECT C1 4 O1 C2 C10 H1 CONECT N1 2 C26 C27 CONECT O1 2 C1 HO1 CONECT S1 2 C26 C31 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 3 N1 S1 C25 CONECT C27 3 N1 C31 H27 CONECT C31 3 S1 C27 H31 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 END HET ZNE 74 HETNAM ZNE (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,5S)-5-hydroxy HETNAM 2 ZNE -1-methyl-5-(1,3-thiazol-2-yl)pentyl]-7a-methyloctahydr HETNAM 3 ZNE o-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexa HETNAM 4 ZNE ne-1,3-diol FORMUL ZNE C28 H41 N1 O3 S1 RESIDUE ZNH 75 CONECT ZN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 ZN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 ZN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 ZN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 ZN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET ZNH 75 HETNAM ZNH PROTOPORPHYRIN IX CONTAINING ZN FORMUL ZNH C34 H32 N4 O4 Zn1 RESIDUE ZNO 7 CONECT ZN 2 O1 O2 CONECT O1 3 ZN HO11 HO12 CONECT O2 3 ZN HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET ZNO 7 HETNAM ZNO ZINC ION, 2 WATERS COORDINATED FORMUL ZNO H4 O2 Zn1 2+ RESIDUE ZNP 27 CONECT CAF 3 CAG CAE HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAE HAJ CONECT CAE 3 CAF CAJ CAD CONECT CAD 4 CAE CAB HAD HADA CONECT CAB 4 CAD CAA CAC HAB CONECT CAA 4 CAB NAK HAA HAAA CONECT NAK 3 CAA OAN OAM CONECT OAN 1 NAK CONECT OAM 1 NAK CONECT CAC 3 CAB OAO NAL CONECT OAO 1 CAC CONECT NAL 3 CAC HNAL HNAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAL 1 NAL CONECT HNAA 1 NAL END HET ZNP 27 HETNAM ZNP (2R)-2-benzyl-3-nitropropanamide FORMUL ZNP C10 H12 N2 O3 RESIDUE ZO0 39 CONECT F13 1 C11 CONECT C11 4 F13 F14 F12 C2 CONECT F14 1 C11 CONECT F12 1 C11 CONECT C2 3 C11 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 N3 N15 CONECT N3 2 C2 C4 CONECT N15 3 C4 C16 C21 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C22 C20 CONECT C22 4 N19 H221 H222 H223 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 N15 C20 H211 H212 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 END HET ZO0 39 HETNAM ZO0 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINA HETNAM 2 ZO0 ZOLINE FORMUL ZO0 C15 H17 F3 N4 RESIDUE ZO3 10 CONECT ZN 3 O1 O2 O3 CONECT O1 3 ZN HO11 HO12 CONECT O2 3 ZN HO21 HO22 CONECT O3 3 ZN HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET ZO3 10 HETNAM ZO3 ZINC ION, 3 WATERS COORDINATED FORMUL ZO3 H6 O3 Zn1 2+ RESIDUE ZO6 19 CONECT C9 3 C8 C6 H9 CONECT C8 3 C9 S H8 CONECT S 2 C8 C7 CONECT C7 3 S C C6 CONECT C 3 C7 C4 C1 CONECT C6 3 C9 C7 N1 CONECT N1 2 C6 C5 CONECT C5 3 N1 C4 H5 CONECT C4 3 C C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N H2 CONECT N 2 C2 C1 CONECT C1 3 C N H1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET ZO6 19 HETNAM ZO6 thieno[3,2-c][2,6]naphthyridine FORMUL ZO6 C10 H6 N2 S1 RESIDUE ZO8 19 CONECT CAO 3 CAN CAL CAM CONECT CAN 3 CAO CAH CAK CONECT CAH 3 CAN N HAH CONECT CAF 3 CAL N HAF CONECT CAL 3 CAO CAF HAL CONECT CAC 3 CAG SAK HAC CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAO CAG CAJ CONECT CAJ 3 CAM NAC SAK CONECT NAC 2 CAJ CAK CONECT SAK 2 CAC CAJ CONECT CAK 3 CAN NAC HAK CONECT N 2 CAH CAF CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG END HET ZO8 19 HETNAM ZO8 thieno[2,3-c][2,7]naphthyridine FORMUL ZO8 C10 H6 N2 S1 RESIDUE ZO9 32 CONECT C 3 C1 C5 H CONECT N 2 C4 C6 CONECT O 2 N2 N3 CONECT C1 3 C C2 H1 CONECT N1 3 C3 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 2 O C11 CONECT C3 3 N1 C2 C4 CONECT N3 2 O C12 CONECT C4 3 N C3 C5 CONECT N4 3 C12 HN4 HN4A CONECT C5 3 C C4 H5 CONECT C6 3 N N1 C11 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 N2 C6 C12 CONECT C12 3 N3 N4 C11 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET ZO9 32 HETNAM ZO9 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-ox HETNAM 2 ZO9 adiazol-3-amine FORMUL ZO9 C13 H13 N5 O1 RESIDUE ZOL 26 CONECT O17 2 P14 H17 CONECT P14 4 O17 O16 O15 C8 CONECT O16 2 P14 H1 CONECT O15 1 P14 CONECT C8 4 P14 P9 O13 C7 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O12 1 P9 CONECT O13 2 C8 H13 CONECT C7 4 C8 N15 H71 H72 CONECT N15 3 C7 C16 C19 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 xxCONECT H17 1 O17 CONECT H1 1 O16 xxCONECT H10 1 O10 xxCONECT H11 1 O11 CONECT H13 1 O13 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET ZOL 26 HETSYN ZOL (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID HETNAM ZOL ZOLEDRONIC ACID FORMUL ZOL C5 H10 N2 O7 P2 RESIDUE ZOM 34 CONECT CL 1 C4B CONECT N1 3 C2 C5 C9 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 O6 C1B CONECT O6 1 C6 CONECT C7 4 C2 C8 H7 H7A CONECT C8 3 C7 OH OXT CONECT C9 4 N1 H9 H9A H9B CONECT OH 1 C8 CONECT C10 4 C4 H10 H10A H10B CONECT C1B 3 C6 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 CL C3B C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT OXT 2 C8 HOXT CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HOXT 1 OXT END HET ZOM 34 HETSYN ZOM Zomepirac HETNAM ZOM [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic HETNAM 2 ZOM acid FORMUL ZOM C15 H14 Cl1 N1 O3 RESIDUE ZON 22 CONECT NAA 3 SAN HNAA HNAB CONECT OAB 1 SAN CONECT OAC 1 SAN CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAE CAM HAG CONECT CAH 4 CAK SAN HAH HAHA CONECT NAI 2 OAJ CAK CONECT OAJ 2 NAI CAL CONECT CAK 3 CAH NAI CAM CONECT CAL 3 CAF OAJ CAM CONECT CAM 3 CAG CAK CAL CONECT SAN 4 NAA OAB OAC CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET ZON 22 HETSYN ZON Zonisamide HETNAM ZON 1-(1,2-benzoxazol-3-yl)methanesulfonamide FORMUL ZON C8 H8 N2 O3 S1 RESIDUE ZOO 50 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C11 CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT F2 1 C11 CONECT N2 2 C3 C4 CONECT O2 2 C8 C11 CONECT C3 4 C2 N2 C5 C12 CONECT F3 1 C22 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT F4 1 C15 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O2 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 O2 H11 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F4 C14 C16 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 2 C16 C19 CONECT C19 2 C18 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 F3 C21 H22 H22A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET ZOO 50 HETNAM ZOO (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro- HETNAM 2 ZOO 3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro- HETNAM 3 ZOO 4H-imidazol-4-one FORMUL ZOO C22 H19 F4 N3 O2 RESIDUE ZOP 71 CONECT CAJ 4 CAL NAI HAJ1 HAJ2 CONECT CAL 4 CAJ CAW HAL1 HAL2 CONECT CAW 4 CAL CAV HAW1 HAW2 CONECT CAV 4 CAW CAK HAV1 HAV2 CONECT CAK 4 CAV NAI HAK1 HAK2 CONECT NAI 3 CAJ CAK CAH CONECT CAH 4 NAI CAG HAH1 HAH2 CONECT CAG 3 CAH CAS CAF CONECT CAS 3 CAG CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAQ HAE CONECT CAQ 3 CAR CAE NAP CONECT NAP 3 CAQ CAO HAP CONECT CAO 3 NAP CAN CBD CONECT CAN 3 CAO CAM CAD CONECT CAM 3 CAN CAC HAM CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAN CAB HAD CONECT CBD 3 CAO CBC CBJ CONECT CBC 3 CBD CBB CBH CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD OBK NBI CONECT OBK 1 CBJ CONECT NBI 3 CBJ CBH HBI CONECT CBH 3 CBC NBI CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBA C21 CONECT CBA 3 CBB CBF HBA CONECT OBE 1 C21 CONECT CAX 4 CAT HAX1 HAX2 HAX3 CONECT CAT 4 CAX N25 HAT1 HAT2 CONECT C21 3 CBF OBE N25 CONECT N25 3 CAT C21 C29 CONECT C29 4 N25 H291 H292 H293 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAF 1 CAF CONECT HAR 1 CAR CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HBI 1 NBI CONECT HBG 1 CBG CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HAP 1 NAP END HET ZOP 71 HETNAM ZOP (3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-Y HETNAM 2 ZOP LMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE HETNAM 3 ZOP -6-CARBOXAMIDE FORMUL ZOP C31 H34 N4 O2 RESIDUE ZP4 81 CONECT O5' 2 C5' PA CONECT N3' 2 N3A C3' CONECT N3A 2 N3' N3B CONECT N3B 1 N3A CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A H5AA H5AB CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 N3' C2' C4' H3' CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O51 CONECT O1D 2 PD HO1D CONECT O2D 1 PD CONECT O51 2 PD C51 CONECT C51 4 O51 C41 H51 H51A CONECT C41 4 C51 O41 C31 H41 CONECT O41 2 C41 C11 CONECT C11 4 O41 C21 N9R H11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C41 C21 O31 H31 CONECT O31 2 C31 HO31 CONECT N9R 3 C11 C8R C4R CONECT C8R 3 N9R N7R H8R CONECT N7R 2 C8R C5R CONECT C5R 3 N7R C6R C4R CONECT C6R 3 C5R N6R N1R CONECT N6R 3 C6R HN6R HN6A CONECT N1R 2 C6R C2R CONECT C2R 3 N1R N3R H2R CONECT N3R 2 C2R C4R CONECT C4R 3 N9R C5R N3R CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' xxCONECT HO1A 1 O1A xxCONECT HO1B 1 O1B xxCONECT HO2G 1 O2G xxCONECT HO1D 1 O1D CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H41 1 C41 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H8R 1 C8R CONECT HN6R 1 N6R CONECT HN6A 1 N6R CONECT H2R 1 C2R END HET ZP4 81 HETNAM ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-o HETNAM 2 ZP4 xolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosp HETNAM 3 ZP4 horyl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5- HETNAM 4 ZP4 methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydr HETNAM 5 ZP4 ogen phosphate FORMUL ZP4 C20 H28 N10 O19 P4 RESIDUE ZPC 44 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 N05 H04 H04A CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H06 H06A CONECT C07 4 N02 C06 H07 H07A CONECT C08 3 N05 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 C11 CONECT C11 4 O10 N12 C20 H11 CONECT N12 3 C11 C13 C21 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 C11 C15 N19 CONECT C21 3 N12 N22 C27 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 CL C26 CONECT CL 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET ZPC 44 HETSYN ZPC R-ZOPICLONE HETNAM ZPC (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrr HETNAM 2 ZPC olo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate FORMUL ZPC C17 H17 Cl1 N6 O3 RESIDUE ZPE 117 CONECT N 3 C5 HN HNA CONECT P 4 O1P O2P O3P O4P CONECT C' 3 O' O2 C1' CONECT O' 1 C' CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C' C2 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 CB CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT CB 3 O3 OB C1B CONECT OB 1 CB CONECT C1' 4 C' C2' H1' H1'A CONECT C1B 4 CB C2B H1B H1BA CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT C2B 4 C1B C3B H2B H2BA CONECT O2P 1 P CONECT C3' 4 C2' C4' H3' H3'A CONECT C3B 4 C2B C4B H3B H3BA CONECT O3P 2 P C1 CONECT C4' 3 C3' C5' H4' CONECT C4B 4 C3B C5B H4B H4BA CONECT O4P 2 P C4 CONECT C5' 3 C4' C6' H5' CONECT C5B 4 C4B C6B H5B H5BA CONECT C6' 4 C5' C7' H6' H6'A CONECT C6B 4 C5B C7B H6B H6BA CONECT C7' 4 C6' C8' H7' H7'A CONECT C7B 4 C6B C8B H7B H7BA CONECT C8' 4 C7' C9' H8' H8'A CONECT C8B 4 C7B C9B H8B H8BA CONECT C9' 4 C8' CA' H9' H9'A CONECT C9B 4 C8B CAA H9B H9BA CONECT CA' 4 C9' CB' HA' HA'A CONECT CAA 3 C9B CBA HAA CONECT CB' 4 CA' CC' HB' HB'A CONECT CBA 3 CAA CCA HBA CONECT CC' 4 CB' CD' HC' HC'A CONECT CCA 4 CBA CDA HCA HCAA CONECT CD' 4 CC' HD' HD'A HD'B CONECT CDA 4 CCA CEA HDA HDAA CONECT CEA 4 CDA CFA HEA HEAA CONECT CFA 4 CEA CGA HFA HFAA CONECT CGA 4 CFA CHA HGA HGAA CONECT CHA 4 CGA HHA HHAA HHAB CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1B 1 C1B CONECT H1BA 1 C1B xxCONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7B 1 C7B CONECT H7BA 1 C7B CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT HA' 1 CA' CONECT HA'A 1 CA' CONECT HAA 1 CAA CONECT HB' 1 CB' CONECT HB'A 1 CB' CONECT HBA 1 CBA CONECT HC' 1 CC' CONECT HC'A 1 CC' CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HD' 1 CD' CONECT HD'A 1 CD' CONECT HD'B 1 CD' CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HEA 1 CEA CONECT HEAA 1 CEA CONECT HFA 1 CFA CONECT HFAA 1 CFA CONECT HGA 1 CGA CONECT HGAA 1 CGA CONECT HHA 1 CHA CONECT HHAA 1 CHA CONECT HHAB 1 CHA END HET ZPE 117 HETNAM ZPE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2- HETNAM 2 ZPE (tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate FORMUL ZPE C37 H70 N1 O8 P1 RESIDUE ZPG 73 CONECT O29 2 C27 HO29 CONECT C27 4 O29 C28 C24 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C24 4 C27 O23 H241 H242 CONECT O23 2 C24 C22 CONECT C22 4 O23 C26 C21 H22 CONECT C26 4 C22 H261 H262 H263 CONECT C21 4 C22 O20 H211 H212 CONECT O20 2 C21 C20 CONECT C20 4 O20 C25 C18 H20 CONECT C25 4 C20 H251 H252 H253 CONECT C18 4 C20 O17 H181 H182 CONECT O17 2 C18 C15 CONECT C15 4 O17 C16 C14 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C11 CONECT C11 4 O13 C12 C10 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C11 O9 H101 H102 CONECT O9 2 C10 C7 CONECT C7 4 O9 C8 C6 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C7 O5 H61 H62 CONECT O5 2 C6 C4 CONECT C4 4 O5 C2 H41 H42 CONECT C2 4 C4 C3 O1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C2 HO1 CONECT HO29 1 O29 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 END HET ZPG 73 HETNAM ZPG (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7 HETNAM 2 ZPG ,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL FORMUL ZPG C21 H44 O8 RESIDUE ZPH 46 CONECT C1 4 C2 N P1 H1 CONECT C2 4 C1 C3 H H3 CONECT C3 4 C2 C4 C5 H4 CONECT C4 4 C3 H5 H6 H7 CONECT C5 4 C3 H8 H9 H10 CONECT N 3 C1 H11 H2 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 H12 CONECT C6 4 C7 C14 O3 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H16 CONECT C10 3 C8 C12 H17 CONECT C11 3 C9 C13 H18 CONECT C12 3 C10 C13 H19 CONECT C13 3 C11 C12 H20 CONECT C14 3 C6 O4 O5 CONECT C15 4 O4 H21 H22 H23 CONECT O3 2 P1 C6 CONECT O4 2 C14 C15 CONECT O5 1 C14 CONECT H1 1 C1 CONECT H 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 N xxCONECT H12 1 O2 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H2 1 N END HET ZPH 46 HETSYN ZPH LP(0)PHEOMe HETNAM ZPH methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydrox HETNAM 2 ZPH y)phosphoryl]oxy}-3-phenylpropanoate FORMUL ZPH C15 H24 N1 O5 P1 RESIDUE ZPN 75 CONECT C1 3 O1 C2 O19 CONECT O1 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C21 C6 CONECT C21 4 C5 H211 H212 H213 CONECT C6 4 C5 C7 H62 H61 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H102 H162 CONECT C11 4 C10 C12 O11 H141 CONECT C12 4 C11 C13 H151 H142 CONECT C13 3 C12 C22 C14 CONECT C22 3 C13 H223 H222 CONECT C14 4 C13 C15 H121 H122 CONECT C15 4 C14 O11 C16 H111 CONECT O11 2 C11 C15 CONECT C16 3 C15 C17 H101 CONECT C17 3 C16 C23 C18 CONECT C23 4 C17 H231 H232 H233 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 O19 C20 H191 CONECT O19 2 C1 C19 CONECT C20 4 C19 O20 N20 H201 CONECT O20 2 C20 H202 CONECT N20 3 C20 C1' H203 CONECT C1' 3 N20 O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' H6 CONECT C6' 4 C5' H7 H8 H9 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H102 1 C10 CONECT H162 1 C10 CONECT H141 1 C11 CONECT H151 1 C12 CONECT H142 1 C12 CONECT H223 1 C22 CONECT H222 1 C22 CONECT H121 1 C14 CONECT H122 1 C14 CONECT H111 1 C15 CONECT H101 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 O20 CONECT H203 1 N20 CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6 1 C5' CONECT H7 1 C6' CONECT H8 1 C6' CONECT H9 1 C6' END HET ZPN 75 HETSYN ZPN (-)-ZAMPANOLIDE (Bound form) HETNAM ZPN (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19- HETNAM 2 ZPN methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicos HETNAM 3 ZPN a-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide FORMUL ZPN C29 H39 N1 O6 RESIDUE ZPQ 99 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 N11 C14 CONECT N11 2 C12 N12 CONECT N12 3 N11 C13 C15 CONECT C13 3 C11 N12 C17 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 N12 O11 H151 H152 CONECT O11 2 C15 C16 CONECT C16 3 O11 O12 N2 CONECT C17 4 C13 H171 H172 H173 CONECT O12 1 C16 CONECT N2 3 C16 C21 HN2 CONECT C21 4 N2 C22 C25 H21 CONECT C22 4 C21 S2 H221 H222 CONECT S2 4 C22 O22 O23 C23 CONECT O22 1 S2 CONECT O23 1 S2 CONECT C23 4 S2 H231 H232 H233 CONECT C25 3 C21 O2 N3 CONECT O2 1 C25 CONECT N3 3 C25 C31 HN3 CONECT C31 4 N3 C32 C33 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C37 C39 C30 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C30 3 C38 O32 N4 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 H511 H512 CONECT C52 4 C51 C53 C54 H52 CONECT C53 4 C52 H531 H532 H533 CONECT C54 4 C52 H541 H542 H543 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN3 1 N3 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET ZPQ 99 HETNAM ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL) HETNAM 2 ZPQ METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4- HETNAM 3 ZPQ HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE FORMUL ZPQ C30 H54 N6 O8 S1 RESIDUE ZPR 46 CONECT C20 3 C21 C19 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C19 H241 CONECT C19 3 C20 C24 C18 CONECT C18 4 C19 O17 H181 H182 CONECT O17 2 C18 C15 CONECT C15 3 O17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C10 C13 CONECT C10 4 N14 C8 C11 H101 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N14 C12 H131 H132 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C1 3 O2 C3 H11 CONECT O2 1 C1 CONECT N7 3 C8 C6 C3 CONECT C6 4 C5 N7 H61 H62 CONECT C3 4 C4 C1 N7 H31 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 END HET ZPR 46 HETSYN ZPR Z-PRO-PROLINAL HETNAM ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL FORMUL ZPR C18 H22 N2 O4 RESIDUE ZPX 77 CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 NBO HAB HABA HABB CONECT CAC 4 SBQ HAC HACA HACB CONECT OAD 1 CBD CONECT OAE 1 CBE CONECT OAF 1 SBQ CONECT OAG 1 SBQ CONECT OAH 2 CBM HOAH CONECT FAI 1 CBF CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAO HAK CONECT CAL 3 CAJ CAP HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM NBA HAN CONECT CAO 3 CAK CBG HAO CONECT CAP 3 CAL CBG HAP CONECT CAQ 3 CAS CBF HAQ CONECT CAR 3 CAT CBF HAR CONECT CAS 3 CAQ CBJ HAS CONECT CAT 3 CAR CBJ HAT CONECT CAU 3 CAM NBP HAU CONECT CAV 3 CBH CBI HAV CONECT CAW 3 CBH CBK HAW CONECT CAX 3 CBI CBK HAX CONECT CAY 4 CBG CBN HAY HAYA CONECT CAZ 4 CBM NBP HAZ HAZA CONECT NBA 2 CAN NBP CONECT NBB 3 CBD CBL HNBB CONECT NBC 3 CBE CBN HNBC CONECT CBD 3 OAD NBB CBH CONECT CBE 3 OAE NBC CBI CONECT CBF 3 FAI CAQ CAR CONECT CBG 3 CAO CAP CAY CONECT CBH 3 CAV CAW CBD CONECT CBI 3 CAV CAX CBE CONECT CBJ 3 CAS CAT CBL CONECT CBK 3 CAW CAX NBO CONECT CBL 4 CAA NBB CBJ HBL CONECT CBM 4 OAH CAZ CBN HBM CONECT CBN 4 CAY NBC CBM HBN CONECT NBO 3 CAB CBK SBQ CONECT NBP 3 CAU CAZ NBA CONECT SBQ 4 CAC OAF OAG NBO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN END HET ZPX 77 HETNAM ZPX N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy- HETNAM 2 ZPX 1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methy HETNAM 3 ZPX lsulfonyl)amino]benzene-1,3-dicarboxamide FORMUL ZPX C31 H34 F1 N5 O5 S1 RESIDUE ZPY 86 CONECT CAA 4 CAZ HAA HAAA HAAB CONECT CAB 4 CBQ HAB HABA HABB CONECT CAC 4 NBT HAC HACA HACB CONECT CAD 4 SBV HAD HADA HADB CONECT OAE 1 CBG CONECT OAF 1 CBH CONECT OAG 1 CBI CONECT OAH 1 SBV CONECT OAI 1 SBV CONECT OAJ 2 CBR HOAJ CONECT FAK 1 CBJ CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBK HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAS CBJ HAQ CONECT CAR 3 CAT CBJ HAR CONECT CAS 3 CAQ CBO HAS CONECT CAT 3 CAR CBO HAT CONECT CAU 3 NBC CBL HAU CONECT CAV 3 CBM CBN HAV CONECT CAW 3 CBM CBP HAW CONECT CAX 3 CBN CBP HAX CONECT CAY 3 CBL NBU HAY CONECT CAZ 4 CAA OBF HAZ HAZA CONECT CBA 4 CBK CBS HBA HBAA CONECT CBB 4 CBR NBU HBB HBBA CONECT NBC 2 CAU NBU CONECT NBD 3 CBG CBQ HNBD CONECT NBE 3 CBH CBS HNBE CONECT OBF 2 CAZ CBI CONECT CBG 3 OAE NBD CBM CONECT CBH 3 OAF NBE CBN CONECT CBI 3 OAG OBF CBL CONECT CBJ 3 FAK CAQ CAR CONECT CBK 3 CAO CAP CBA CONECT CBL 3 CAU CAY CBI CONECT CBM 3 CAV CAW CBG CONECT CBN 3 CAV CAX CBH CONECT CBO 3 CAS CAT CBQ CONECT CBP 3 CAW CAX NBT CONECT CBQ 4 CAB NBD CBO HBQ CONECT CBR 4 OAJ CBB CBS HBR CONECT CBS 4 CBA NBE CBR HBS CONECT NBT 3 CAC CBP SBV CONECT NBU 3 CAY CBB NBC CONECT SBV 4 CAD OAH OAI NBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAJ 1 OAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS END HET ZPY 86 HETNAM ZPY ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]c HETNAM 2 ZPY arbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino] HETNAM 3 ZPY -2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate FORMUL ZPY C34 H38 F1 N5 O7 S1 RESIDUE ZPZ 83 CONECT CAS 3 CAQ CBK H1 CONECT CAQ 3 CAS CBG H2 CONECT CBG 3 CAQ FAK CAR CONECT FAK 1 CBG CONECT CAR 3 CBG CAT H3 CONECT CAT 3 CAR CBK H4 CONECT CBK 3 CAS CAT CBO CONECT CBO 4 CBK CAB NBC H5 CONECT CAB 4 CBO H6 H7 H8 CONECT NBC 3 CBO CBE H9 CONECT CBE 3 NBC OAE CBI CONECT OAE 1 CBE CONECT CBI 3 CBE CAU CAV CONECT CAU 3 CBI CBJ H10 CONECT CAV 3 CBI CBL H11 CONECT CBL 3 CAV NBR CAW CONECT NBR 3 CBL CAC SBT CONECT CAC 4 NBR H12 H13 H14 CONECT SBT 4 NBR CAD OAH OAG CONECT CAD 4 SBT H15 H16 H17 CONECT OAH 1 SBT CONECT OAG 1 SBT CONECT CAW 3 CBL CBJ H18 CONECT CBJ 3 CAU CAW CBF CONECT CBF 3 CBJ OAF NBD CONECT OAF 1 CBF CONECT NBD 3 CBF CBQ H19 CONECT CBQ 4 NBD CAY CBP H20 CONECT CAY 4 CBQ CBH H21 H22 CONECT CBH 3 CAY CAO CAP CONECT CAO 3 CBH CAM H23 CONECT CAM 3 CAO CAL H24 CONECT CAL 3 CAM CAN H25 CONECT CAN 3 CAL CAP H26 CONECT CAP 3 CBH CAN H27 CONECT CBP 4 CBQ OAJ CAZ H28 CONECT OAJ 2 CBP H29 CONECT CAZ 4 CBP NBS H30 H31 CONECT NBS 3 CAZ CAX NBB CONECT CAX 3 NBS CBM H32 CONECT NBB 2 NBS NBA CONECT NBA 2 NBB CBM CONECT CBM 3 CAX NBA CBN CONECT CBN 4 CBM CAA OAI H33 CONECT CAA 4 CBN H34 H35 H36 CONECT OAI 2 CBN H37 CONECT H1 1 CAS CONECT H2 1 CAQ CONECT H3 1 CAR CONECT H4 1 CAT CONECT H5 1 CBO CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 NBC CONECT H10 1 CAU CONECT H11 1 CAV CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAW CONECT H19 1 NBD CONECT H20 1 CBQ CONECT H21 1 CAY CONECT H22 1 CAY CONECT H23 1 CAO CONECT H24 1 CAM CONECT H25 1 CAL CONECT H26 1 CAN CONECT H27 1 CAP CONECT H28 1 CBP CONECT H29 1 OAJ CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CAX CONECT H33 1 CBN CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 OAI END HET ZPZ 83 HETNAM ZPZ N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy- HETNAM 2 ZPZ 4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phe HETNAM 3 ZPZ nylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1 HETNAM 4 ZPZ ,3-dicarboxamide FORMUL ZPZ C32 H37 F1 N6 O6 S1 RESIDUE ZRA 56 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT CA1 4 CB1 C N1 HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 4 NE NH1 NH2 HZ CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA1 O N2 CONECT N1 3 C1 CA1 HN1 CONECT O 1 C CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CT CB2 HA2 CONECT CT 3 CA2 OT CM CONECT OT 1 CT CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CM 4 CT F1 HM1 HM2 CONECT F1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HZ 1 CZ CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ZRA 56 HETSYN ZRA benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro HETSYN 2 ZRA -3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate HETNAM ZRA BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE FORMUL ZRA C18 H28 F1 N5 O4 RESIDUE ZRC 21 CONECT OP1 2 ZR1 P CONECT O1A 1 ZR1 CONECT O1B 1 ZR1 CONECT OP2 2 ZR2 P CONECT O2A 1 ZR2 CONECT O2B 1 ZR2 CONECT OB2 1 ZR2 CONECT OP3 2 ZR3 P CONECT O3A 1 ZR3 CONECT O3B 1 ZR3 CONECT O12 2 ZR1 ZR2 CONECT O23 2 ZR2 ZR3 CONECT O31 2 ZR1 ZR3 CONECT O00 3 ZR1 ZR2 ZR3 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP4 1 P CONECT OB1 1 ZR1 CONECT OB3 1 ZR3 END HET ZRC 21 HETNAM ZRC OXO ZIRCONIUM(IV) CLUSTER FORMUL ZRC O17 P1 Zr3 8- RESIDUE ZRG 42 CONECT CAC 4 CAP H1AC H2AC H3AC CONECT CAP 3 CAC OAE N CONECT OAE 1 CAP CONECT N 3 CAP CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAL CONECT O 1 C CONECT NAL 3 C CAB HNAL CONECT CAB 4 NAL H1AB H2AB H3AB CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG NE H1D H2D CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ CAR HNH2 CONECT CAR 3 NH2 OAF NAK CONECT OAF 1 CAR CONECT NAK 3 CAR CAA HNAK CONECT CAA 4 NAK H1AA H2AA H3AA CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT HN 1 N CONECT HA 1 CA CONECT HNAL 1 NAL CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNAK 1 NAK CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA END HET ZRG 42 HETNAM ZRG (2S)-2-acetamido-N-methyl-5-[[N-(methylcarbamoyl)carbam HETNAM 2 ZRG imidoyl]amino]pentanamide FORMUL ZRG C11 H22 N6 O3 RESIDUE ZRK 24 CONECT C1 3 C2 N3 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 O8 N3 CONECT O8 1 C5 CONECT O10 2 C3 C11 CONECT C11 3 O10 C12 C9 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 N15 H16 CONECT C9 3 C4 C11 H9 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT N3 3 C1 C5 H3 CONECT C13 3 C12 C14 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 END HET ZRK 24 HETNAM ZRK 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE FORMUL ZRK C12 H8 N2 O2 RESIDUE ZRL 24 CONECT C3 3 C2 N4 H3 CONECT C2 3 C3 C11 BR1 CONECT C11 3 C2 C7 S10 CONECT C7 3 C11 C5 C8 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT C9 3 C12 C8 S10 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT C8 3 C7 C9 H8 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT N4 3 C3 C5 H4 CONECT C17 3 C12 C16 H17 CONECT S10 2 C11 C9 CONECT BR1 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 N4 END HET ZRL 24 HETNAM ZRL 7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE FORMUL ZRL C12 H7 Br1 N2 O1 S1 RESIDUE ZRM 35 CONECT C4 3 C3 C5 H4 CONECT C6 3 C7 C5 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT C14 3 C13 C15 H14 CONECT C20 3 C19 N21 H20 CONECT C22 3 C23 N21 H22 CONECT C18 3 C19 C23 C15 CONECT C5 3 C4 C6 C8 CONECT C13 3 C14 C17 C11 CONECT C2 3 C3 C7 O1 CONECT C15 3 C14 C18 S16 CONECT C17 3 C13 C8 S16 CONECT C9 3 C8 N10 H9 CONECT C8 3 C5 C17 C9 CONECT C11 3 C13 N10 O12 CONECT N21 2 C20 C22 CONECT N10 3 C9 C11 H10 CONECT O12 1 C11 CONECT O1 2 C2 H1 CONECT S16 2 C15 C17 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H14 1 C14 CONECT H1 1 O1 CONECT H9 1 C9 CONECT H10 1 N10 END HET ZRM 35 HETNAM ZRM 7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRI HETNAM 2 ZRM DIN-4-ONE FORMUL ZRM C18 H12 N2 O2 S1 RESIDUE ZRO 34 CONECT OAA 1 CAP CONECT CAP 3 OAA OAD CAS CONECT OAD 2 CAP H1 CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H12 CONECT CAU 3 NAN OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAC CAT CONECT OAC 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAH CAI CONECT CAH 3 CAQ CAJ H8 CONECT CAJ 3 CAH CAR H9 CONECT CAR 3 CAJ CAW CAK CONECT CAW 4 CAR FAF FAG FAE CONECT FAF 1 CAW CONECT FAG 1 CAW CONECT FAE 1 CAW CONECT CAK 3 CAR CAI H10 CONECT CAI 3 CAQ CAK H11 CONECT H1 1 OAD CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAI CONECT H12 1 NAN END HET ZRO 34 HETNAM ZRO 2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3, HETNAM 2 ZRO 6-tetrahydropyrimidine-4-carboxylic acid FORMUL ZRO C14 H11 F3 N2 O4 RESIDUE ZS0 28 CONECT C1 3 C2 N5 C9 CONECT C2 3 C1 N3 N8 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 3 C1 C4 H5 CONECT N6 3 C7 C9 H6 CONECT C7 3 N6 N8 S11 CONECT N8 3 C2 C7 C12 CONECT C9 3 C1 N6 O10 CONECT O10 1 C9 CONECT S11 1 C7 CONECT C12 4 N8 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F19 1 C16 CONECT H5 1 N5 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 END HET ZS0 28 HETNAM ZS0 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN HETNAM 2 ZS0 -6-ONE FORMUL ZS0 C12 H9 F1 N4 O1 S1 RESIDUE ZS4 51 CONECT CAQ 4 CAR NAV HAQ1 HAQ2 CONECT CAR 4 CAQ OAW HAR1 HAR2 CONECT OAW 2 CAR CBB CONECT CBB 4 OAW CBA HBB1 HBB2 CONECT CBA 4 CBB NAV HBA1 HBA2 CONECT NAV 3 CAQ CBA CAU CONECT CAU 3 NAV NAP NAT CONECT NAP 2 CAU CAO CONECT NAT 2 CAU CAS CONECT CAS 3 NAT NAY NAN CONECT NAY 3 CAS CAZ CAX CONECT CAZ 4 NAY CAI HAZ1 HAZ2 CONECT CAI 4 CAZ OBD HAI1 HAI2 CONECT OBD 2 CAI CBC CONECT CBC 4 OBD CAX HBC1 HBC2 CONECT CAX 4 NAY CBC HAX1 HAX2 CONECT NAN 2 CAS CAO CONECT CAO 3 NAP NAN NAJ CONECT NAJ 3 CAO CAK CAD CONECT CAK 3 NAJ CAL CAF CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAH HAM CONECT CAH 3 CAM CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAK CAG NAE CONECT NAE 2 CAF CAD CONECT CAD 3 NAJ NAE CAC CONECT CAC 4 CAD FA FB HAC CONECT FA 1 CAC CONECT FB 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAC 1 CAC END HET ZS4 51 HETNAM ZS4 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazi HETNAM 2 ZS4 n-2-yl)-1H-benzimidazole FORMUL ZS4 C19 H21 F2 N7 O2 RESIDUE ZSC 29 CONECT CAG 4 NCS HAG HAGA HAGB CONECT CAH 4 SCU HAH HAHA HAHB CONECT OAJ 1 CBX CONECT OAK 1 CBY CONECT OAP 1 SCU CONECT OAQ 1 SCU CONECT CBH 3 CCF CCG HBH CONECT CBI 3 CCF CCI HBI CONECT CBJ 3 CCG CCI HBJ CONECT O2 2 CBX HNBS CONECT O1 2 CBY H2 CONECT CBX 3 OAJ O2 CCF CONECT CBY 3 OAK O1 CCG CONECT CCF 3 CBH CBI CBX CONECT CCG 3 CBH CBJ CBY CONECT CCI 3 CBI CBJ NCS CONECT NCS 3 CAG CCI SCU CONECT SCU 4 CAH OAP OAQ NCS CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HNBS 1 O2 CONECT H2 1 O1 END HET ZSC 29 HETNAM ZSC 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic HETNAM 2 ZSC acid FORMUL ZSC C10 H11 N1 O6 S1 RESIDUE ZSN 16 CONECT N 3 NA H2 H CONECT C 3 O NA OXT CONECT O 1 C CONECT CB 4 CG NA HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT NA 3 N C CB CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N CONECT H 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET ZSN 16 HETSYN ZSN Aza-asparagine HETNAM ZSN 1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid FORMUL ZSN C3 H7 N3 O3 RESIDUE ZST 41 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N2 C17 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 N2 C9 CONECT N2 2 C4 N1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 N3 S1 CONECT C11 3 C12 C13 S1 CONECT C12 3 C11 C16 N3 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C12 C15 H16 CONECT N3 2 C10 C12 CONECT S1 2 C10 C11 CONECT C17 4 C4 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT C19 4 C15 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET ZST 41 HETNAM ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLY HETNAM 2 ZST L)METHYL)-1-PHTHALAZINE ACETIC ACID FORMUL ZST C19 H12 F3 N3 O3 S1 RESIDUE ZSV 77 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C21 CONECT C12 3 C15 C17 C22 CONECT C13 3 C6 C7 C27 CONECT C14 3 C4 C11 C28 CONECT C15 3 C5 C12 C29 CONECT C16 3 C8 C17 O41 CONECT C17 3 C12 C16 O40 CONECT C18 3 C9 C10 O42 CONECT C19 3 C20 H191 H192 CONECT C20 3 C19 C30 H20 CONECT C21 3 C11 N33 O37 CONECT C22 3 C12 O35 O38 CONECT C23 3 C31 O36 O39 CONECT C24 4 C25 O40 H241 H242 CONECT C25 4 C24 C32 O41 H25 CONECT C26 4 O42 H261 H262 H263 CONECT C27 4 C13 N33 H271 H272 CONECT C28 4 C14 N34 H281 H282 CONECT C29 4 C15 N34 H291 H292 CONECT C30 4 C20 N34 H301 H302 CONECT C31 4 C23 C32 H311 H312 CONECT C32 4 C25 C31 H321 H322 CONECT N33 3 C21 C27 H33 CONECT N34 4 C28 C29 C30 H34 CONECT O35 2 C22 H35 CONECT O36 2 C23 H36 CONECT O37 1 C21 CONECT O38 1 C22 CONECT O39 1 C23 CONECT O40 2 C17 C24 CONECT O41 2 C16 C25 CONECT O42 2 C18 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H33 1 N33 CONECT H35 1 O35 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 O36 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H34 1 N34 END HET ZSV 77 HETNAM ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4- HETNAM 2 ZSV benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcar HETNAM 3 ZSV bamoyl]phenyl]methyl]-prop-2-enyl-azanium FORMUL ZSV C32 H35 N2 O8 1+ RESIDUE ZSW 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C26 CONECT C10 3 C5 C8 C27 CONECT C11 3 C6 C12 O40 CONECT C12 3 C8 C11 O39 CONECT C13 3 C14 H131 H132 CONECT C14 3 C13 C28 H14 CONECT C15 3 C7 N32 O36 CONECT C16 3 C8 O37 O34 CONECT C17 3 C29 O35 O38 CONECT C19 4 C18 H191 H192 H193 CONECT C18 4 C19 C20 H181 H182 CONECT C20 4 C18 C22 N32 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C25 O39 H231 H232 CONECT C25 4 C23 C31 O40 H25 CONECT C26 4 C9 N33 H261 H262 CONECT C27 4 C10 N33 H271 H272 CONECT C28 4 C14 N33 H281 H282 CONECT C29 4 C17 C31 H291 H292 CONECT C31 4 C25 C29 H311 H312 CONECT N32 3 C15 C20 H32 CONECT N33 4 C26 C27 C28 H33 CONECT O37 2 C16 H37 CONECT O35 1 C17 CONECT O36 1 C15 CONECT O34 1 C16 CONECT O38 2 C17 H38 CONECT O39 2 C12 C23 CONECT O40 2 C11 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 N32 CONECT H37 1 O37 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H38 1 O38 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 N33 END HET ZSW 72 HETNAM ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S) HETNAM 2 ZSW -5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodiox HETNAM 3 ZSW in-6-yl]methyl]-prop-2-enyl-azanium FORMUL ZSW C28 H35 N2 O7 1+ RESIDUE ZT0 61 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C19 CONECT C12 3 C15 C17 C20 CONECT C13 3 C6 C7 C24 CONECT C14 3 C4 C11 C25 CONECT C15 3 C5 C12 C26 CONECT C16 3 C8 C17 O32 CONECT C17 3 C12 C16 O33 CONECT C18 3 C9 C10 O34 CONECT C19 3 C11 N27 O30 CONECT C20 3 C12 O29 O31 CONECT C21 4 O32 O33 H211 H212 CONECT C22 4 N28 H221 H222 H223 CONECT C23 4 O34 H231 H232 H233 CONECT C24 4 C13 N27 H241 H242 CONECT C25 4 C14 N28 H251 H252 CONECT C26 4 C15 N28 H261 H262 CONECT N27 3 C19 C24 H27 CONECT N28 4 C22 C25 C26 H28 CONECT O29 2 C20 H29 CONECT O30 1 C19 CONECT O31 1 C20 CONECT O32 2 C16 C21 CONECT O33 2 C17 C21 CONECT O34 2 C18 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H29 1 O29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H28 1 N28 END HET ZT0 61 HETNAM ZT0 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL HETNAM 2 ZT0 )CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM FORMUL ZT0 C26 H27 N2 O6 1+ RESIDUE ZT2 35 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C15 CONECT C9 3 C8 C12 C16 CONECT C10 3 C5 C7 C17 CONECT C11 3 C6 C12 O22 CONECT C12 3 C9 C11 O23 CONECT C13 3 C7 C14 C15 CONECT C14 3 C13 C17 O20 CONECT C15 3 C8 C13 H15 CONECT C16 3 C9 O19 O21 CONECT C17 4 C10 C14 H171 H172 CONECT C18 4 O22 O23 H181 H182 CONECT O19 2 C16 H19 CONECT O20 1 C14 CONECT O21 1 C16 CONECT O22 2 C11 C18 CONECT O23 2 C12 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 CONECT H181 1 C18 CONECT H182 1 C18 END HET ZT2 35 HETNAM ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1, HETNAM 2 ZT2 3-BENZODIOXOLE-4-CARBOXYLIC ACID FORMUL ZT2 C18 H12 O5 RESIDUE ZT4 37 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C14 CONECT C9 3 C8 C12 C15 CONECT C10 3 C5 C7 C16 CONECT C11 3 C6 C12 O21 CONECT C12 3 C9 C11 O22 CONECT C13 3 C7 C14 C18 CONECT C14 3 C8 C13 H14 CONECT C15 3 C9 O19 O20 CONECT C16 4 C10 C18 H161 H162 CONECT C17 4 O21 O22 H171 H172 CONECT C18 4 C13 C16 O23 H18 CONECT O19 1 C15 CONECT O20 2 C15 H20 CONECT O21 2 C11 C17 CONECT O22 2 C12 C17 CONECT O23 2 C18 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 O23 CONECT H18 1 C18 END HET ZT4 37 HETNAM ZT4 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]M HETNAM 2 ZT4 ETHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID FORMUL ZT4 C18 H14 O5 RESIDUE ZTD 52 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CAX 3 CAL CAE CAF CONECT CAE 3 CAX CAG HAE CONECT CAG 3 CAE CAY HAG CONECT CAF 3 CAX CAH HAF CONECT CAH 3 CAF CAY HAH CONECT CAY 3 CAG CAH CBA CONECT CBA 3 CAY OAD OAS CONECT CAI 4 OAS HAI1 HAI2 HAI3 CONECT OAD 1 CBA CONECT OAS 2 CBA CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI END HET ZTD 52 HETNAM ZTD METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)AC HETNAM 2 ZTD ETYL]-L-PROLYL}AMINO)METHYL]BENZOATE FORMUL ZTD C20 H23 N3 O6 RESIDUE ZTH 31 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1G CONECT C1G 4 N1 C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G H2 CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G P CONECT P 4 O3G O1P O2P OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G xxCONECT H1P 1 O1P CONECT OXT 2 P HXT xxCONECT HXT 1 OXT CONECT H2 1 O2G END HET ZTH 31 HETNAM ZTH (S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE FORMUL ZTH C8 H13 N2 O7 P1 RESIDUE ZTP 117 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 P1 C40 CONECT P1 4 O1 O2 O3 O4 CONECT C2 3 C1 C3 C4 CONECT O2 1 P1 CONECT P2 4 O4 O5 O6 O7 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 P1 HO3 CONECT C4 3 C2 C5 H4 CONECT O4 2 P1 P2 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 P2 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 P2 HO6 CONECT C7 3 C6 C8 C9 CONECT O7 1 P2 CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C7 C10 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H28 H28A H28B CONECT C29 3 C27 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 C33 C34 CONECT C33 4 C32 H33 H33A H33B CONECT C34 3 C32 C35 H34 CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H38 H38A H38B CONECT C39 3 C37 C40 H39 CONECT C40 4 O1 C39 H40 H40A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 xxCONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 xxCONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 xxCONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 END HET ZTP 117 HETNAM ZTP (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam HETNAM 2 ZTP ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trih HETNAM 3 ZTP ydrogen diphosphate FORMUL ZTP C40 H68 O7 P2 RESIDUE ZTW 27 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C14 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C15 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O11 C12 CONECT O11 2 C11 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 C5 C15 CONECT C15 3 C7 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET ZTW 27 HETNAM ZTW RALOXIFENE CORE FORMUL ZTW C14 H10 O2 S1 RESIDUE ZTX 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAE CONECT C5 3 C4 C6 NBG CONECT C6 3 N1 C5 H6 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC NBG CONECT CAC 3 CAB CAD CAK CONECT CAD 3 CAC NAE CAL CONECT NAE 3 C4 CAD CAF CONECT CAF 4 NAE HAF HAFA HAFB CONECT CAH 3 CAI CAL HAH CONECT CAI 3 CAH CAK HAI CONECT CAK 3 CAC CAI HAK CONECT CAL 3 CAD CAH HAL CONECT NAN 3 C2 CAO HNAN CONECT CAO 3 NAN CAP CBA CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ NAS CAZ CONECT NAS 3 CAR CAT CAY CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAW CAX HAV CONECT OAW 2 CAV HOAW CONECT CAX 4 CAV CAY HAX HAXA CONECT CAY 4 NAS CAX HAY HAYA CONECT CAZ 3 CAR CBA HAZ CONECT CBA 3 CAO CAZ HBA CONECT NBG 3 C5 CAB CBH CONECT CBH 4 NBG HBH HBHA HBHB CONECT H6 1 C6 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HOAW 1 OAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH END HET ZTX 58 HETNAM ZTX 2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMET HETNAM 2 ZTX HYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE FORMUL ZTX C24 H26 N6 O2 RESIDUE ZU0 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O3 C4 H3 CONECT O3 2 CB C5 CONECT C4 4 CB H4 H5 H6 CONECT OXT 2 C HXT CONECT C5 4 O3 C6 C7 C8 CONECT C6 4 C5 H7 H8 H9 CONECT C7 4 C5 H10 H11 H12 CONECT C8 4 C5 H13 H14 H15 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H3 1 CB CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C4 CONECT HXT 1 OXT CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 END HET ZU0 29 HETNAM ZU0 O-tert-butyl-L-threonine FORMUL ZU0 C8 H17 N1 O3 RESIDUE ZU3 93 CONECT C17 3 O19 O15 N21 CONECT O19 1 C17 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H13 H13A CONECT C4 3 C13 C6 C2 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C8 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C4 C1 H2 CONECT N21 3 C17 C23 HN21 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C23 N27 H25 H25A CONECT N27 3 C25 C29 HN27 CONECT C29 3 N27 O43 C45 CONECT C31 3 C23 O35 N33 CONECT O35 1 C31 CONECT O43 1 C29 CONECT C45 4 C29 C76 C78 C80 CONECT C76 4 C45 H76 H76A H76B CONECT C78 4 C45 H78 H78A H78B CONECT C80 4 C45 H80 H80A H80B CONECT N33 3 C31 C37 HN33 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT C41 4 C37 C51 H41 H41A CONECT C51 4 C41 C53 C55 H51 CONECT C53 4 C51 H53 H53A H53B CONECT C55 4 C51 H55 H55A H55B CONECT N49 3 C39 C57 HN49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 C82 C86 O88 CONECT C86 4 C84 H86 H86A H86B CONECT O88 1 C84 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H76B 1 C76 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H78B 1 C78 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT HN49 1 N49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H86B 1 C86 END HET ZU3 93 HETSYN ZU3 TG-0204998 HETNAM ZU3 N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino HETNAM 2 ZU3 ]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl] HETNAM 3 ZU3 methyl}pentyl]-L-leucinamide FORMUL ZU3 C32 H49 N5 O7 RESIDUE ZU4 43 CONECT O17 1 C6 CONECT C6 3 O17 C1 NAD CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C16 C3 CONECT C16 4 C2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 NAD H4 CONECT C8 3 C9 C13 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT NAD 3 C6 C4 C14 CONECT C14 4 C13 NAD H141 H142 CONECT CL 1 C8 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET ZU4 43 HETNAM ZU4 1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE FORMUL ZU4 C18 H22 Cl1 N1 O1 RESIDUE ZU5 97 CONECT C72 3 O74 O76 N70 CONECT O74 1 C72 CONECT O76 2 C72 C78 CONECT C78 4 O76 C80 H78 H78A CONECT C80 3 C78 C82 C86 CONECT C82 3 C80 C83 H82 CONECT C83 3 C82 C84 H83 CONECT C84 3 C83 C85 H84 CONECT C85 3 C84 C86 H85 CONECT C86 3 C80 C85 H86 CONECT N70 3 C72 C54 HN70 CONECT C54 4 N70 C50 C56 H54 CONECT C50 3 C54 O52 N48 CONECT O52 1 C50 CONECT C56 4 C54 O60 C58 H56 CONECT O60 2 C56 C62 CONECT C58 4 C56 H58 H58A H58B CONECT C62 4 O60 C64 C66 C68 CONECT C64 4 C62 H64 H64A H64B CONECT C66 4 C62 H66 H66A H66B CONECT C68 4 C62 H68 H68A H68B CONECT N48 3 C50 C38 HN48 CONECT C38 4 N48 C34 C40 H38 CONECT C34 3 C38 O36 N32 CONECT O36 1 C34 CONECT C40 4 C38 C42 H40 H40A CONECT C42 4 C40 C44 C46 H42 CONECT C44 4 C42 H44 H44A H44B CONECT C46 4 C42 H46 H46A H46B CONECT C1 4 C2 C4 C7 H1 CONECT C2 4 C1 C4 H2 H2A CONECT C4 4 C1 C2 H4 H4A CONECT C7 3 C1 C9 O30 CONECT C9 4 C7 C11 H9 H9A CONECT C11 4 C9 C13 H11 H11A CONECT C13 4 C11 C15 N32 H13 CONECT C15 4 C13 C17 H15 H15A CONECT C17 4 C15 C19 C25 H17 CONECT C19 4 C17 C21 H19 H19A CONECT C21 4 C19 N23 H21 H21A CONECT N23 3 C21 C25 HN23 CONECT C25 3 C17 N23 O28 CONECT O28 1 C25 CONECT O30 1 C7 CONECT N32 3 C34 C13 HN32 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H85 1 C85 CONECT H86 1 C86 CONECT HN70 1 N70 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H66B 1 C66 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT HN48 1 N48 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN23 1 N23 CONECT HN32 1 N32 CONECT H9A 1 C9 CONECT H11A 1 C11 END HET ZU5 97 HETSYN ZU5 TG-0205486 HETNAM ZU5 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R) HETNAM 2 ZU5 -4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]meth HETNAM 3 ZU5 yl}butyl]-L-leucinamide FORMUL ZU5 C34 H52 N4 O7 RESIDUE ZUK 27 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 3 CD NZ1 NZ2 CONECT CG 4 CB CD HG HGA CONECT CT 3 CH1 CH2 HT CONECT CH1 3 CT NZ1 HH1 CONECT CH2 3 CT NZ2 HH2 CONECT OXT 2 C HXT CONECT NZ1 2 CE CH1 CONECT NZ2 2 CE CH2 CONECT HN 1 N CONECT HA 1 CA CONECT HT 1 CT CONECT HB 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HBA 1 CB CONECT HDA 1 CD CONECT HGA 1 CG CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HNA 1 N CONECT HXT 1 OXT END HET ZUK 27 HETNAM ZUK 5-pyrimidin-2-yl-D-norvaline FORMUL ZUK C9 H13 N3 O2 RESIDUE ZUN 50 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CAX 3 CAL CAE CAF CONECT CAE 3 CAX CAG HAE CONECT CAG 3 CAE CAY HAG CONECT CAF 3 CAX CAH HAF CONECT CAH 3 CAF CAY HAH CONECT CAY 3 CAG CAH NBB CONECT NBB 3 CAY OAS OAD CONECT OAS 2 NBB HAS CONECT OAD 2 NBB HAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAD 1 OAD CONECT HAS 1 OAS END HET ZUN 50 HETNAM ZUN (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHY HETNAM 2 ZUN LISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE FORMUL ZUN C18 H22 N4 O6 RESIDUE ZVS 52 CONECT FAE 1 CBF CONECT CBF 4 FAE FAF FAG CBA CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT CBA 3 CBF CAK CAZ CONECT CAK 3 CBA CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAZ HAJ CONECT CAZ 3 CBA CAJ CAW CONECT CAW 3 CAZ OAC NAT CONECT OAC 1 CAW CONECT NAT 3 CAW CBD HAT CONECT CBD 4 NAT CAA CBC HBD CONECT CAA 4 CBD HAA1 HAA2 HAA3 CONECT CBC 3 CBD NBE NAS CONECT NBE 3 CBC CAB CBB CONECT CAB 4 NBE HAB1 HAB2 HAB3 CONECT NAS 2 CBC NAR CONECT NAR 2 NAS CBB CONECT CBB 3 NBE NAR SAV CONECT SAV 2 CBB CAQ CONECT CAQ 4 SAV CAP HAQ1 HAQ2 CONECT CAP 4 CAQ OAU HAP1 HAP2 CONECT OAU 2 CAP CAY CONECT CAY 3 OAU CAN CAO CONECT CAN 3 CAY CAL HAN CONECT CAO 3 CAY CAM HAO CONECT CAM 3 CAO CAX HAM CONECT CAX 3 CAM FAD CAL CONECT FAD 1 CAX CONECT CAL 3 CAN CAX HAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAT 1 NAT CONECT HBD 1 CBD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAM 1 CAM END HET ZVS 52 HETNAM ZVS N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4 HETNAM 2 ZVS H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMID HETNAM 3 ZVS E FORMUL ZVS C21 H20 F4 N4 O2 S1 RESIDUE ZVT 49 CONECT CL 1 CAX CONECT CAX 3 CL CAH CAY CONECT CAH 3 CAX CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAY HAI CONECT CAY 3 CAX CAI CAU CONECT CAU 3 CAY OAC NAR CONECT OAC 1 CAU CONECT NAR 3 CAU CBB HAR CONECT CBB 4 NAR CAA CBA HBB CONECT CAA 4 CBB HAA1 HAA2 HAA3 CONECT CBA 3 CBB NBC NAQ CONECT NBC 3 CBA CAB CAZ CONECT CAB 4 NBC HAB1 HAB2 HAB3 CONECT NAQ 2 CBA NAP CONECT NAP 2 NAQ CAZ CONECT CAZ 3 NBC NAP SAT CONECT SAT 2 CAZ CAO CONECT CAO 4 SAT CAN HAO1 HAO2 CONECT CAN 4 CAO OAS HAN1 HAN2 CONECT OAS 2 CAN CAW CONECT CAW 3 OAS CAL CAM CONECT CAL 3 CAW CAJ HAL CONECT CAM 3 CAW CAK HAM CONECT CAK 3 CAM CAV HAK CONECT CAV 3 CAK FAD CAJ CONECT FAD 1 CAV CONECT CAJ 3 CAL CAV HAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAR 1 NAR CONECT HBB 1 CBB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET ZVT 49 HETNAM ZVT 2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4 HETNAM 2 ZVT -methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide FORMUL ZVT C20 H20 Cl1 F1 N4 O2 S1 RESIDUE ZVU 48 CONECT FAE 1 CBD CONECT CBD 4 FAE FAF FAG CAY CONECT FAF 1 CBD CONECT FAG 1 CBD CONECT CAY 3 CBD CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ CAU CONECT CAU 3 CAX OAC NAS CONECT OAC 1 CAU CONECT NAS 3 CAU CBB HAS CONECT CBB 4 NAS CAA CBA HBB CONECT CAA 4 CBB HAA1 HAA2 HAA3 CONECT CBA 3 CBB NBC NAR CONECT NBC 3 CBA CAB CAZ CONECT CAB 4 NBC HAB1 HAB2 HAB3 CONECT NAR 2 CBA NAQ CONECT NAQ 2 NAR CAZ CONECT CAZ 3 NBC NAQ SAT CONECT SAT 2 CAZ CAP CONECT CAP 4 SAT CAW HAP1 HAP2 CONECT CAW 3 CAP CAN CAO CONECT CAN 3 CAW CAL HAN CONECT CAO 3 CAW CAM HAO CONECT CAM 3 CAO CAV HAM CONECT CAV 3 CAM FAD CAL CONECT FAD 1 CAV CONECT CAL 3 CAN CAV HAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAS 1 NAS CONECT HBB 1 CBB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAM 1 CAM END HET ZVU 48 HETNAM ZVU N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H- HETNAM 2 ZVU 1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide FORMUL ZVU C20 H18 F4 N4 O1 S1 RESIDUE ZVV 55 CONECT FAE 1 CBF CONECT CBF 4 FAE FAF FAG CBA CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT CBA 3 CBF CAO CAZ CONECT CAO 3 CBA CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAN HAJ CONECT CAN 3 CAJ CAZ HAN CONECT CAZ 3 CBA CAN CAW CONECT CAW 3 CAZ OAD NAT CONECT OAD 1 CAW CONECT NAT 3 CAW CBD HAT CONECT CBD 4 NAT CAB CBC HBD CONECT CAB 4 CBD HAB1 HAB2 HAB3 CONECT CBC 3 CBD NBE NAS CONECT NBE 3 CBC CAC CBB CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT NAS 2 CBC NAR CONECT NAR 2 NAS CBB CONECT CBB 3 NBE NAR SAV CONECT SAV 2 CBB CAQ CONECT CAQ 4 SAV CAP HAQ1 HAQ2 CONECT CAP 4 CAQ OAU HAP1 HAP2 CONECT OAU 2 CAP CAY CONECT CAY 3 OAU CAX CAM CONECT CAX 3 CAY CAA CAL CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT CAM 3 CAY CAI HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAL HAH CONECT CAL 3 CAX CAH HAL CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAT 1 NAT CONECT HBD 1 CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH END HET ZVV 55 HETNAM ZVV N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4 HETNAM 2 ZVV H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamid HETNAM 3 ZVV e FORMUL ZVV C22 H23 F3 N4 O2 S1 RESIDUE ZVW 62 CONECT F7 1 C2 CONECT C2 3 F7 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O8 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 H91C H92C CONECT C10 4 C9 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 3 S11 N13 N16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT N16 3 C12 C17 C15 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F24 C22 CONECT F24 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C15 3 N14 N16 C25 CONECT C25 4 C15 C26 N27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT N27 3 C25 C28 H27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 3 C28 C35 C31 CONECT C35 3 C30 C36 C34 CONECT C36 4 C35 F38 F37 F39 CONECT F38 1 C36 CONECT F37 1 C36 CONECT F39 1 C36 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 N27 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H33 1 C33 END HET ZVW 62 HETNAM ZVW N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluo HETNAM 2 ZVW rophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(triflu HETNAM 3 ZVW oromethyl)benzamide FORMUL ZVW C27 H23 F5 N4 O2 S1 RESIDUE ZVX 49 CONECT F9 1 C6 CONECT C6 3 F9 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 C10 H11C H12C CONECT C10 4 C1 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 3 S11 N13 N16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT N16 3 C12 C17 C15 CONECT C17 4 N16 H171 H172 H173 CONECT C15 3 N14 N16 C18 CONECT C18 4 C15 C19 N20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT N20 3 C18 C21 H20 CONECT C21 3 N20 O28 C22 CONECT O28 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 F30 C26 CONECT F30 1 C27 CONECT C23 3 C22 F29 C24 CONECT F29 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 N20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H25 1 C25 END HET ZVX 49 HETNAM ZVX 2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfany HETNAM 2 ZVX l}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide FORMUL ZVX C20 H19 F3 N4 O2 S1 RESIDUE ZVY 56 CONECT NAA 1 CAD CONECT OAB 2 CAX HOAB CONECT OAC 1 CAX CONECT CAD 2 NAA CAY CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE NAV HAG CONECT CAH 3 CAF CBC HAH CONECT CAI 3 CAL CAY HAI CONECT CAJ 3 CAM CAY HAJ CONECT CAK 3 CAN CAZ HAK CONECT CAL 3 CAI CBA HAL CONECT CAM 3 CAJ CBA HAM CONECT CAN 3 CAK CBD HAN CONECT CAO 3 CAZ CBB HAO CONECT CAP 4 CAR NBE HAP HAPA CONECT CAQ 4 CAS NBE HAQ HAQA CONECT CAR 4 CAP NBF HAR HARA CONECT CAS 4 CAQ NBF HAS HASA CONECT CAT 4 OAW CAX HAT HATA CONECT CAU 4 CBB NBE HAU HAUA CONECT NAV 2 CAG CBC CONECT OAW 2 CAT CAZ CONECT CAX 3 OAB OAC CAT CONECT CAY 3 CAD CAI CAJ CONECT CAZ 3 CAK CAO OAW CONECT CBA 3 CAL CAM CBD CONECT CBB 3 CAO CAU CBD CONECT CBC 3 CAH NAV NBF CONECT CBD 3 CAN CBA CBB CONECT NBE 3 CAP CAQ CAU CONECT NBF 3 CAR CAS CBC CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU END HET ZVY 56 HETNAM ZVY 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)m HETNAM 2 ZVY ethyl]phenoxy]acetic acid FORMUL ZVY C25 H24 N4 O3 RESIDUE ZVZ 60 CONECT OAC 1 CAY CONECT CAY 3 OAC NAW CAT CONECT NAW 3 CAY CAA HAW CONECT CAA 4 NAW HAA1 HAA2 HAA3 CONECT CAT 4 CAY OAX HAT1 HAT2 CONECT OAX 2 CAT CBA CONECT CBA 3 OAX CAK CAO CONECT CAK 3 CBA CAN HAK CONECT CAN 3 CAK CBE HAN CONECT CAO 3 CBA CBC HAO CONECT CBC 3 CAO CBE CAU CONECT CBE 3 CAN CBC CBB CONECT CBB 3 CBE CAM CAL CONECT CAM 3 CBB CAJ HAM CONECT CAJ 3 CAM CAZ HAJ CONECT CAZ 3 CAJ CAD CAI CONECT CAD 2 CAZ NAB CONECT NAB 1 CAD CONECT CAI 3 CAZ CAL HAI CONECT CAL 3 CBB CAI HAL CONECT CAU 4 CBC NBF HAU1 HAU2 CONECT NBF 3 CAU CAP CAQ CONECT CAP 4 NBF CAR HAP1 HAP2 CONECT CAR 4 CAP NBG HAR1 HAR2 CONECT NBG 3 CAR CAS CBD CONECT CAS 4 NBG CAQ HAS1 HAS2 CONECT CAQ 4 NBF CAS HAQ1 HAQ2 CONECT CBD 3 NBG NAV CAH CONECT NAV 2 CBD CAG CONECT CAG 3 NAV CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAH HAF CONECT CAH 3 CBD CAF HAH CONECT HAW 1 NAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF END HET ZVZ 60 HETNAM ZVZ 2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL HETNAM 2 ZVZ ]METHYL}PHENOXY]-N-METHYLACETAMIDE FORMUL ZVZ C26 H27 N5 O2 RESIDUE ZW3 31 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N21 CONECT C6 3 C5 N7 H6 CONECT N7 3 C6 C8 C20 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S12 C16 CONECT S12 2 C11 C13 CONECT C13 3 S12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 C11 N15 O17 CONECT O17 1 C16 CONECT C18 3 C9 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N7 C19 N21 CONECT N21 2 C5 C20 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H15 1 N15 CONECT H19 1 C19 END HET ZW3 31 HETNAM ZW3 N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]i HETNAM 2 ZW3 midazo[1,2-a]pyridin-2-yl}acetamide FORMUL ZW3 C13 H10 N4 O3 S1 RESIDUE ZWI 53 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 N1 H31 H32 CONECT N1 4 C3 C14 C15 C4 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H152 H151 H153 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C10 H82 H81 CONECT C10 4 C8 C9 H101 H102 CONECT C9 4 C10 C11 H91 H92 CONECT C11 4 C9 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H132 H133 H131 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H131 1 C13 END HET ZWI 53 HETNAM ZWI 3-[decyl(dimethyl)ammonio]propane-1-sulfonate FORMUL ZWI C15 H33 N1 O3 S1 RESIDUE ZWZ 28 CONECT OAE 2 CAK HOAE CONECT CAK 4 OAE CAJ CAL HAK CONECT CAJ 4 CAK OAD CAI HAJ CONECT OAD 2 CAJ HOAD CONECT CAI 4 CAJ OAC CAH HAI CONECT OAC 2 CAI HOAC CONECT CAH 4 CAI CAA NAG HAH CONECT CAA 4 CAH HAA HAAA HAAB CONECT NAG 3 CAH CAL HNAG CONECT CAL 4 CAK NAG CAF HAL CONECT CAF 4 CAL NAB HAF HAFA CONECT NAB 3 CAF HNAB HNAA CONECT HOAE 1 OAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAG 1 NAG CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET ZWZ 28 HETNAM ZWZ (2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methylpiperidine-3,4 HETNAM 2 ZWZ ,5-triol FORMUL ZWZ C7 H16 N2 O3 RESIDUE ZX0 45 CONECT S1 4 O2 O3 O4 N5 CONECT O2 2 S1 H2 CONECT O3 1 S1 CONECT O4 1 S1 CONECT N5 3 S1 C6 H5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 N9 H81C H82C CONECT N9 3 C8 C10 C13 CONECT C10 4 C6 N9 C11 H10 CONECT C11 3 C10 O12 OX0 CONECT O12 1 C11 CONECT C13 3 N9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C16 C21 H221 H222 CONECT OX0 2 C11 HX0 CONECT H2 1 O2 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H10 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HX0 1 OX0 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 END HET ZX0 45 HETNAM ZX0 (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-pro HETNAM 2 ZX0 line FORMUL ZX0 C12 H22 N4 O6 S1 RESIDUE ZX1 45 CONECT S1 4 O2 O3 O4 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 2 S1 H4 CONECT N5 3 S1 C6 H5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 N9 H81C H82C CONECT N9 3 C8 C10 C13 CONECT C10 4 C6 N9 C11 H10 CONECT C11 3 C10 O12 OX0 CONECT O12 1 C11 CONECT C13 3 N9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C16 C21 H221 H222 CONECT OX0 2 C11 HX0 CONECT H4 1 O4 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H10 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HX0 1 OX0 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 END HET ZX1 45 HETNAM ZX1 (3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PRO HETNAM 2 ZX1 LINE FORMUL ZX1 C12 H22 N4 O6 S1 RESIDUE ZX5 50 CONECT CAT 3 CAI CAS CAR CONECT CAI 3 CAT CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAS HAH CONECT CAS 3 CAT CAH NAP CONECT NAP 3 CAS CAJ HNAP CONECT CAJ 3 NAP CAR HAJ CONECT CAR 3 CAT CAJ CAL CONECT CAL 4 CAR CAK HAL HALA CONECT CAK 4 CAL CAQ HAK HAKA CONECT CAQ 3 CAK OAB NAN CONECT OAB 1 CAQ CONECT NAN 3 CAQ CAM HNAN CONECT CAM 4 NAN CAV HAM HAMA CONECT CAV 4 CAM NAO CAX HAV CONECT NAO 3 CAV CAU HNAO CONECT CAU 4 NAO CAA CAW HAU CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAW 4 CAU OAC CAY HAW CONECT OAC 2 CAW HOAC CONECT CAY 4 CAW OAE CAX HAY CONECT OAE 2 CAY HOAE CONECT CAX 4 CAV CAY OAD HAX CONECT OAD 2 CAX HOAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAP 1 NAP CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV CONECT HNAO 1 NAO CONECT HAU 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAW 1 CAW CONECT HOAC 1 OAC CONECT HAY 1 CAY CONECT HOAE 1 OAE CONECT HAX 1 CAX CONECT HOAD 1 OAD END HET ZX5 50 HETNAM ZX5 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy HETNAM 2 ZX5 -6-methylpiperidin-2-yl]methyl}propanamide FORMUL ZX5 C18 H25 N3 O4 RESIDUE ZX6 47 CONECT CAS 3 CAI CAR CAQ CONECT CAI 3 CAS CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAR HAH CONECT CAR 3 CAS CAH NAO CONECT NAO 3 CAR CAJ HNAO CONECT CAJ 3 NAO CAQ HAJ CONECT CAQ 3 CAS CAJ CAL CONECT CAL 4 CAQ CAP HAL HALA CONECT CAP 3 CAL OAB NAM CONECT OAB 1 CAP CONECT NAM 3 CAP CAK HNAM CONECT CAK 4 NAM CAU HAK HAKA CONECT CAU 4 CAK NAN CAW HAU CONECT NAN 3 CAU CAT HNAN CONECT CAT 4 NAN CAA CAV HAT CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAV 4 CAT OAC CAX HAV CONECT OAC 2 CAV HOAC CONECT CAX 4 CAV OAE CAW HAX CONECT OAE 2 CAX HOAE CONECT CAW 4 CAU CAX OAD HAW CONECT OAD 2 CAW HOAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAO 1 NAO CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAU 1 CAU CONECT HNAN 1 NAN CONECT HAT 1 CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAV 1 CAV CONECT HOAC 1 OAC CONECT HAX 1 CAX CONECT HOAE 1 OAE CONECT HAW 1 CAW CONECT HOAD 1 OAD END HET ZX6 47 HETNAM ZX6 2-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy HETNAM 2 ZX6 -6-methylpiperidin-2-yl]methyl}acetamide FORMUL ZX6 C17 H23 N3 O4 RESIDUE ZX7 44 CONECT OAD 2 CAV HOAD CONECT CAV 4 OAD CAW CAT HAV CONECT CAW 4 CAV OAE CAU HAW CONECT OAE 2 CAW HOAE CONECT CAU 4 CAW OAC CAS HAU CONECT OAC 2 CAU HOAC CONECT CAS 4 CAU CAA NAM HAS CONECT CAA 4 CAS HAA HAAA HAAB CONECT NAM 3 CAS CAT HNAM CONECT CAT 4 CAV NAM CAK HAT CONECT CAK 4 CAT NAL HAK HAKA CONECT NAL 3 CAK CAO HNAL CONECT CAO 3 NAL OAB CAP CONECT OAB 1 CAO CONECT CAP 3 CAO CAJ NAN CONECT CAJ 3 CAP CAQ HAJ CONECT CAQ 3 CAJ CAH CAR CONECT CAH 3 CAQ CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAR HAI CONECT CAR 3 CAQ CAI NAN CONECT NAN 3 CAP CAR HNAN CONECT HOAD 1 OAD CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAE 1 OAE CONECT HAU 1 CAU CONECT HOAC 1 OAC CONECT HAS 1 CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAM 1 NAM CONECT HAT 1 CAT CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAN 1 NAN END HET ZX7 44 HETNAM ZX7 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin HETNAM 2 ZX7 -2-yl]methyl}-1H-indole-2-carboxamide FORMUL ZX7 C16 H21 N3 O4 RESIDUE ZX8 43 CONECT CAJ 3 CAQ CAP HAJ CONECT CAQ 3 CAJ CAH CAR CONECT CAH 3 CAQ CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAR HAI CONECT CAR 3 CAQ CAI OAN CONECT OAN 2 CAR CAP CONECT CAP 3 CAJ OAN CAO CONECT CAO 3 CAP OAB NAL CONECT OAB 1 CAO CONECT NAL 3 CAO CAK HNAL CONECT CAK 4 NAL CAT HAK HAKA CONECT CAT 4 CAK NAM CAV HAT CONECT NAM 3 CAT CAS HNAM CONECT CAS 4 NAM CAA CAU HAS CONECT CAA 4 CAS HAA HAAA HAAB CONECT CAU 4 CAS OAC CAW HAU CONECT OAC 2 CAU HOAC CONECT CAW 4 CAU OAE CAV HAW CONECT OAE 2 CAW HOAE CONECT CAV 4 CAT CAW OAD HAV CONECT OAD 2 CAV HOAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAL 1 NAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAT 1 CAT CONECT HNAM 1 NAM CONECT HAS 1 CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAU 1 CAU CONECT HOAC 1 OAC CONECT HAW 1 CAW CONECT HOAE 1 OAE CONECT HAV 1 CAV CONECT HOAD 1 OAD END HET ZX8 43 HETNAM ZX8 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin HETNAM 2 ZX8 -2-yl]methyl}-1-benzofuran-2-carboxamide FORMUL ZX8 C16 H20 N2 O5 RESIDUE ZX9 56 CONECT CAI 3 CAG CAS HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAH CAS HAJ CONECT CAS 3 CAI CAJ CAZ CONECT CAZ 4 CAS CAX CAR HAZ CONECT CAX 4 CAZ CAM CAN HAX CONECT CAM 4 CAX CAK HAM HAMA CONECT CAK 4 CAM CAL HAK HAKA CONECT CAL 4 CAK CAN HAL HALA CONECT CAN 4 CAX CAL HAN HANA CONECT CAR 3 CAZ OAB NAP CONECT OAB 1 CAR CONECT NAP 3 CAR CAO HNAP CONECT CAO 4 NAP CAY HAO HAOA CONECT CAY 4 CAO NAQ CAW HAY CONECT NAQ 3 CAY CAT HNAQ CONECT CAT 4 NAQ CAA CAU HAT CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAU 4 CAT OAC CAV HAU CONECT OAC 2 CAU HOAC CONECT CAV 4 CAU OAD CAW HAV CONECT OAD 2 CAV HOAD CONECT CAW 4 CAY CAV OAE HAW CONECT OAE 2 CAW HOAE CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAZ 1 CAZ CONECT HAX 1 CAX CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAY 1 CAY CONECT HNAQ 1 NAQ CONECT HAT 1 CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAU 1 CAU CONECT HOAC 1 OAC CONECT HAV 1 CAV CONECT HOAD 1 OAD CONECT HAW 1 CAW CONECT HOAE 1 OAE END HET ZX9 56 HETNAM ZX9 (2S)-2-cyclopentyl-2-phenyl-N-{[(2R,3R,4R,5R,6S)-3,4,5- HETNAM 2 ZX9 trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide FORMUL ZX9 C20 H30 N2 O4 RESIDUE ZXA 33 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 3 CAA OAC NAH CONECT OAC 1 CAJ CONECT NAH 3 CAJ CAG HNAH CONECT CAG 4 NAH CAL HAG HAGA CONECT CAL 4 CAG NAI CAN HAL CONECT NAI 3 CAL CAK HNAI CONECT CAK 4 NAI CAB CAM HAK CONECT CAB 4 CAK HAB HABA HABB CONECT CAM 4 CAK OAD CAO HAM CONECT OAD 2 CAM HOAD CONECT CAO 4 CAM OAF CAN HAO CONECT OAF 2 CAO HOAF CONECT CAN 4 CAL CAO OAE HAN CONECT OAE 2 CAN HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAH 1 NAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAL 1 CAL CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAM 1 CAM CONECT HOAD 1 OAD CONECT HAO 1 CAO CONECT HOAF 1 OAF CONECT HAN 1 CAN CONECT HOAE 1 OAE END HET ZXA 33 HETNAM ZXA N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin HETNAM 2 ZXA -2-yl]methyl}acetamide FORMUL ZXA C9 H18 N2 O4 RESIDUE ZXB 33 CONECT CAG 3 CAE CAL HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAL HAH CONECT CAL 3 CAG CAH CAJ CONECT CAJ 4 CAL CAP HAJ HAJA CONECT CAP 4 CAJ NAK CAO HAP CONECT NAK 3 CAP CAI HNAK CONECT CAI 4 NAK CAM HAI HAIA CONECT CAM 4 CAI OAA CAN HAM CONECT OAA 2 CAM HOAA CONECT CAN 4 CAM OAB CAO HAN CONECT OAB 2 CAN HOAB CONECT CAO 4 CAP CAN OAC HAO CONECT OAC 2 CAO HOAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAP 1 CAP CONECT HNAK 1 NAK CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAM 1 CAM CONECT HOAA 1 OAA CONECT HAN 1 CAN CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HOAC 1 OAC END HET ZXB 33 HETNAM ZXB (2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol FORMUL ZXB C12 H17 N1 O3 RESIDUE ZXD 29 CONECT CAA 4 CAH HAA HAAA HAAB CONECT CAH 4 CAA CAB CAL HAH CONECT CAB 4 CAH HAB HABA HABB CONECT CAL 4 CAH NAG CAK HAL CONECT NAG 3 CAL CAF HNAG CONECT CAF 4 NAG CAI HAF HAFA CONECT CAI 4 CAF OAC CAJ HAI CONECT OAC 2 CAI HOAC CONECT CAJ 4 CAI OAD CAK HAJ CONECT OAD 2 CAJ HOAD CONECT CAK 4 CAL CAJ OAE HAK CONECT OAE 2 CAK HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAL 1 CAL CONECT HNAG 1 NAG CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HOAC 1 OAC CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAK 1 CAK CONECT HOAE 1 OAE END HET ZXD 29 HETNAM ZXD (2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol FORMUL ZXD C8 H17 N1 O3 RESIDUE ZXG 37 CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT OAC 1 SAY CONECT OAD 1 SAY CONECT OAE 2 CAT HOAE CONECT OAF 2 SAY HOAF CONECT BRAG 1 CAP CONECT BRAH 1 CAQ CONECT BRAI 1 CAR CONECT BRAJ 1 CAS CONECT CAK 3 CAP CAU HAK CONECT CAL 3 CAQ CAU HAL CONECT CAM 3 CAR CAV HAM CONECT CAN 3 CAS CAV HAN CONECT OAO 2 CAW SAY CONECT CAP 3BRAG CAK CAT CONECT CAQ 3BRAH CAL CAT CONECT CAR 3BRAI CAM CAW CONECT CAS 3BRAJ CAN CAW CONECT CAT 3 OAE CAP CAQ CONECT CAU 3 CAK CAL CAX CONECT CAV 3 CAM CAN CAX CONECT CAW 3 OAO CAR CAS CONECT CAX 4 CAA CAB CAU CAV CONECT SAY 4 OAC OAD OAF OAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN END HET ZXG 37 HETNAM ZXG 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2- HETNAM 2 ZXG yl]phenyl hydrogen sulfate FORMUL ZXG C15 H12 Br4 O5 S1 RESIDUE ZXZ 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O13 CONECT N10 3 C3 C9 C12 CONECT C11 4 C7 H11 H11A H11B CONECT C12 4 N10 H12 H12A H12B CONECT O13 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET ZXZ 24 HETNAM ZXZ 1,4-dimethylquinolin-2(1H)-one FORMUL ZXZ C11 H11 N1 O1 RESIDUE ZY0 79 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N27 CONECT C6 3 C1 C5 N1 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C18 C22 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C38 H171 H172 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT C9 3 C1 C33 C13 CONECT C24 4 C25 C28 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N27 O1 CONECT N27 3 C5 C26 C28 CONECT C28 4 C24 N27 H281 H282 CONECT O1 1 C26 CONECT C30 3 N1 C13 H30 CONECT N1 2 C6 C30 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 C9 C32 H331 H332 CONECT C34 3 C35 C39 C8 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C17 C37 C39 CONECT C39 3 C34 C38 H39 CONECT C8 4 C34 F3 F1 F2 CONECT F3 1 C8 CONECT F1 1 C8 CONECT F2 1 C8 CONECT C13 3 C9 C30 HA CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HA 1 C13 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 END HET ZY0 79 HETNAM ZY0 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BE HETNAM 2 ZY0 NZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUIN HETNAM 3 ZY0 OLINE-6-CARBOXAMIDE FORMUL ZY0 C34 H35 F3 N4 O3 RESIDUE ZY1 80 CONECT C69 4 C68 H691 H692 H693 CONECT C68 4 C69 C58 H681 H682 CONECT C58 3 C68 C57 C12 CONECT C57 3 C58 N56 H57 CONECT N56 3 C57 C62 C11 CONECT C62 4 N56 C61 H621 H622 CONECT C61 4 C62 S60 H611 H612 CONECT S60 4 C61 O80 O79 N59 CONECT O80 1 S60 CONECT O79 1 S60 CONECT N59 3 S60 C75 C10 CONECT C75 4 N59 H751 H752 H753 CONECT C10 3 N59 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 C1 CONECT C13 3 C8 C12 H13 CONECT C12 3 C58 C13 C11 CONECT C11 3 N56 C10 C12 CONECT C1 3 C8 O7 N2 CONECT O7 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C5 C4 H3 CONECT C5 4 C3 C14 H51C H52C CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O47 2 C48 C43 CONECT C4 4 C3 O21 C6 H4 CONECT C48 4 O47 H481 H482 H483 CONECT O21 2 C4 H21 CONECT C6 4 C4 N20 H61C H62C CONECT N20 3 C6 C37 H20 CONECT C37 4 N20 C39 H371 H372 CONECT C39 3 C37 C42 C46 CONECT C42 3 C39 C43 H42 CONECT C43 3 O47 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H21 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H57 1 C57 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H4 1 C4 END HET ZY1 80 HETNAM ZY1 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino HETNAM 2 ZY1 ]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadia HETNAM 3 ZY1 zepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide FORMUL ZY1 C32 H38 N4 O5 S1 RESIDUE ZY2 84 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O21 H4 CONECT C5 4 C3 C14 H51C H52C CONECT C6 4 C4 N20 H61C H62C CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N59 CONECT C11 3 C10 C12 N56 CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C37 H20 CONECT O21 2 C4 H21 CONECT C37 4 N20 C39 H371 H372 CONECT C39 3 C37 C42 C46 CONECT C42 3 C39 C43 H42 CONECT C43 3 C42 C44 O47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT O47 2 C43 C48 CONECT C48 4 O47 H481 H482 H483 CONECT N56 3 C11 C62 C2 CONECT C57 4 N1 C2 H571 H572 CONECT N1 3 C12 C57 C68 CONECT N59 3 C10 S60 C75 CONECT S60 4 N59 C61 O79 O80 CONECT C61 4 S60 C62 H611 H612 CONECT C62 4 N56 C61 H621 H622 CONECT C68 4 N1 C69 H681 H682 CONECT C69 4 C68 H691 H692 H693 CONECT C75 4 N59 H751 H752 H753 CONECT O79 1 S60 CONECT O80 1 S60 CONECT C2 4 N56 C57 H221 H222 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H21 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H221 1 C2 CONECT H222 1 C2 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 END HET ZY2 84 HETNAM ZY2 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO HETNAM 2 ZY2 ]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2 HETNAM 3 ZY2 ,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2, HETNAM 4 ZY2 2-DIOXIDE FORMUL ZY2 C32 H41 N5 O5 S1 RESIDUE ZY3 81 CONECT O3 1 C13 CONECT C13 3 O3 C5 N3 CONECT C5 3 C13 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C12 N2 CONECT C12 3 C7 C11 C3 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 S H91C H92C CONECT S 4 C9 O1 O2 N2 CONECT O1 1 S CONECT O2 1 S CONECT N2 3 C7 S C8 CONECT C8 4 N2 H81C H82C H83C CONECT C4 3 C5 C3 H4 CONECT C3 3 C12 C4 N1 CONECT N1 3 C3 C2 H1 CONECT C2 4 N1 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT N3 3 C13 C14 H3 CONECT C14 4 N3 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C22 4 C14 O4 C23 H22 CONECT O4 2 C22 HA CONECT C23 4 C22 N4 H231 H232 CONECT N4 3 C23 C24 HB CONECT C24 4 N4 C25 H241 H242 CONECT C25 3 C24 C31 C26 CONECT C31 3 C25 C29 H31 CONECT C29 3 C31 O5 C28 CONECT O5 2 C29 C30 CONECT C30 4 O5 H301 H302 H303 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 N1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HA 1 O4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HB 1 N4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H27 1 C27 END HET ZY3 81 HETNAM ZY3 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO HETNAM 2 ZY3 ]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1 HETNAM 3 ZY3 -BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE FORMUL ZY3 C31 H40 N4 O5 S1 RESIDUE ZY4 78 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O21 O2 CONECT C5 4 C3 C14 H51C H52C CONECT C6 4 C4 N20 H61C H62C CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N59 CONECT C11 3 C10 C12 C7 CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C39 H20 CONECT O21 2 C4 HB CONECT C39 4 N20 C42 C46 H39 CONECT C42 4 C39 C43 H421 H422 CONECT C43 4 C42 O1 H431 H432 CONECT O1 2 C43 C45 CONECT C45 4 O1 C46 H451 H452 CONECT C46 4 C39 C45 H461 H462 CONECT C7 3 C11 C57 C20 CONECT C57 3 C7 N1 H57 CONECT N1 3 C12 C57 C68 CONECT N59 3 C10 S60 C2 CONECT S60 4 N59 C61 O79 O80 CONECT C61 4 S60 C20 H611 H612 CONECT C68 4 N1 C69 H681 H682 CONECT C69 4 C68 H691 H692 H693 CONECT O79 1 S60 CONECT O80 1 S60 CONECT C20 4 C7 C61 H201 H202 CONECT O2 2 C4 HA CONECT C2 4 N59 H21C H22C H23C CONECT H2 1 N2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HA 1 O2 CONECT HB 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H57 1 C57 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 END HET ZY4 78 HETNAM ZY4 N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4 HETNAM 2 ZY4 -YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1, HETNAM 3 ZY4 2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE FORMUL ZY4 C29 H38 N4 O6 S1 RESIDUE ZY5 40 CONECT C7 3 C4 C8 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 O21 C2 CONECT O21 2 C3 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O20 CONECT O20 2 C1 H20 CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 H111 H112 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 C14 CONECT C14 3 C9 C19 C15 CONECT C19 3 C14 N18 H19 CONECT N18 2 C19 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H20 1 O20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 END HET ZY5 40 HETNAM ZY5 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]- HETNAM 2 ZY5 3-METHOXYPHENOL FORMUL ZY5 C18 H18 N2 O2 RESIDUE ZY6 42 CONECT CAE 3 CAC CAQ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAQ HAF CONECT CAQ 3 CAE CAF CAR CONECT CAR 3 CAQ CAG CAS CONECT CAG 3 CAR NAN HAG CONECT NAN 2 CAG CAU CONECT CAU 3 NAN NAO CAT CONECT NAO 3 CAU NAM HAO CONECT NAM 2 NAO CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 CAU CAH CAS CONECT CAS 3 CAR CAT NAV CONECT NAV 3 CAS CAL CAK CONECT CAL 4 NAV CAW HAL1 HAL2 CONECT CAK 4 NAV CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAP HAJ1 HAJ2 CONECT OAP 2 CAJ CAW CONECT CAW 4 CAL OAP CAI HAW CONECT CAI 4 CAW NAA HAI1 HAI2 CONECT NAA 3 CAI HAA1 HAA2 CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAO 1 NAO CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET ZY6 42 HETNAM ZY6 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morp HETNAM 2 ZY6 holin-2-yl]methanamine FORMUL ZY6 C17 H19 N5 O1 RESIDUE ZY7 43 CONECT C7 3 C4 C8 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 O21 C2 CONECT O21 2 C3 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O20 CONECT O20 2 C1 C23 CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 H111 H112 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 C14 CONECT C14 3 C9 C19 C15 CONECT C19 3 C14 N18 H19 CONECT N18 2 C19 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C23 4 O20 H231 H232 H233 CONECT H7 1 C7 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ZY7 43 HETNAM ZY7 (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRA HETNAM 2 ZY7 HYDRO-2,3'-BIPYRIDINE FORMUL ZY7 C19 H20 N2 O2 RESIDUE ZYA 52 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 C CB1 HA1 CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CT CB2 HA2 CONECT CT 3 CA2 OT CM CONECT OT 1 CT CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CM 4 CT F1 HM1 HM2 CONECT F1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ZYA 52 HETSYN ZYA Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobuta HETSYN 2 ZYA n-2-yl]-L-tyrosinamide HETNAM ZYA BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE FORMUL ZYA C21 H23 F1 N2 O5 RESIDUE ZYC 30 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAB 4 OAK HAB HABA HABB CONECT OAC 1 CAM CONECT OAD 2 CAO HOAD CONECT CAE 3 CAF CAM HAE CONECT CAF 3 CAE CAN HAF CONECT CAG 3 CAH CAN HAG CONECT CAH 3 CAG CAO HAH CONECT CAI 3 CAN CAP HAI CONECT CAJ 4 CAA OAL HAJ HAJA CONECT OAK 2 CAB CAP CONECT OAL 2 CAJ CAM CONECT CAM 3 OAC CAE OAL CONECT CAN 3 CAF CAG CAI CONECT CAO 3 OAD CAH CAP CONECT CAP 3 CAI OAK CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET ZYC 30 HETSYN ZYC ethyl ferulate HETNAM ZYC ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate FORMUL ZYC C12 H14 O4 RESIDUE ZYD 74 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 H17 H17A CONECT C18 4 C13 C20 H18 H18A CONECT C19 3 C10 H19 H19A CONECT C20 4 C18 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET ZYD 74 HETNAM ZYD (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methylo HETNAM 2 ZYD ctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methyli HETNAM 3 ZYD denecyclohexane-1,3-diol FORMUL ZYD C27 H44 O3 RESIDUE ZYE 79 CONECT C1 3 C2 C6 N23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N27 CONECT C6 3 C1 C5 C31 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C18 C22 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C38 H171 H172 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT N23 3 C1 C30 C33 CONECT C24 4 C25 C28 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N27 O29 CONECT N27 3 C5 C26 C28 CONECT C28 4 C24 N27 H281 H282 CONECT O29 1 C26 CONECT C30 3 N23 C31 H30 CONECT C31 3 C6 C30 H31 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 N23 C32 H331 H332 CONECT C34 3 C35 C39 O40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C17 C37 C39 CONECT C39 3 C34 C38 H39 CONECT O40 2 C34 C41 CONECT C41 4 O40 H411 H412 H413 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H31 1 C31 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 END HET ZYE 79 HETNAM ZYE N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO HETNAM 2 ZYE ]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-C HETNAM 3 ZYE ARBOXAMIDE FORMUL ZYE C33 H38 N4 O4 RESIDUE ZYF 107 CONECT O2 2 C3 HO2 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 C56 H22 CONECT C25 4 C22 C27 H25 H25A CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 O36 C37 CONECT O36 2 N35 HO36 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 N43 H42 H42A CONECT N43 3 C42 O44 C45 CONECT O44 2 N43 HO44 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT O53 2 C57 H531 CONECT C54 4 C53 C55 H54 H54A CONECT O54 1 C57 CONECT C55 4 C54 C57 H55 H55A CONECT C56 4 C22 H56 H56A H56B CONECT C57 3 O53 O54 C55 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO36 1 O36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO44 1 O44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H531 1 O53 END HET ZYF 107 HETNAM ZYF (9Z)-11-{hydroxy[(5S)-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxo HETNAM 2 ZYF azepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)- HETNAM 3 ZYF 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbony HETNAM 4 ZYF l}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid FORMUL ZYF C37 H53 N5 O12 RESIDUE ZYG 105 CONECT O2 2 C3 HO2 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 4 C18 O20 O21 H19 CONECT O20 2 C19 H521 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 C56 H22 CONECT C25 4 C22 C27 H25 H25A CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H522 CONECT C31 4 C30 C32 H31 H532 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 O36 C37 CONECT O36 2 N35 HO36 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 N43 H42 H42A CONECT N43 3 C42 O44 C45 CONECT O44 2 N43 HO44 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT O51 2 C54 H531 CONECT C52 4 C51 C53 H52 H52A CONECT O52 1 C54 CONECT C53 4 C52 C54 H53 H53A CONECT C54 3 O51 O52 C53 CONECT C56 4 C22 H56 H56A H56B CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO36 1 O36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO44 1 O44 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H521 1 O20 CONECT H531 1 O51 CONECT H522 1 C30 CONECT H532 1 C31 END HET ZYG 105 HETNAM ZYG 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(1S)-3-{[(3S)-1-hydrox HETNAM 2 ZYG y-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-( HETNAM 3 ZYG {[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl] HETNAM 4 ZYG carbonyl}amino)hexyl]amino}-9-oxononanoic acid FORMUL ZYG C35 H53 N5 O12 RESIDUE ZYH 63 CONECT O01 1 C02 CONECT C02 3 O01 C03 N18 CONECT C03 3 C02 C04 C11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 N07 C10 CONECT N07 2 C06 C08 CONECT C08 3 N07 O09 C12 CONECT O09 2 C08 C10 CONECT C10 3 C06 O09 C11 CONECT C11 3 C03 C10 H111 CONECT C12 4 C08 C13 C17 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT N18 3 C02 C19 C21 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 N22 H201 CONECT C21 4 N18 C20 H211 H212 CONECT N22 3 C20 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 3 N25 N29 N33 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 N33 H321 CONECT N33 2 C28 C32 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 END HET ZYH 63 HETNAM ZYH (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl HETNAM 2 ZYH )piperazin-1-yl]azetidin-1-yl}methanone FORMUL ZYH C25 H30 N6 O2 RESIDUE ZYI 34 CONECT N1 2 C2 C10 CONECT C2 3 N1 O3 N11 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 N1 C4 C9 CONECT N11 3 C2 C12 HN11 CONECT C12 3 N11 C13 O19 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C14 C17 H18 H18A CONECT O19 1 C12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET ZYI 34 HETNAM ZYI N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide FORMUL ZYI C14 H15 Cl1 N2 O2 RESIDUE ZYJ 39 CONECT C 3 O CA O51 CONECT N 3 CA CD HN CONECT O 1 C CONECT N1 2 O2 C13 CONECT O2 2 N1 CG CONECT C4 4 O4 H4 H4A H4B CONECT O4 2 C4 C7 CONECT O5 2 C6 C14 CONECT C6 3 O5 C7 C9 CONECT C7 3 O4 C6 C10 CONECT C9 3 C6 C11 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 O2 CB CD HG CONECT C10 3 C7 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 C13 CONECT C13 3 N1 C12 H13 CONECT C14 4 O5 H14 H14A H14B CONECT O51 2 C H18 CONECT HN 1 N CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 O51 END HET ZYJ 39 HETNAM ZYJ (4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}o HETNAM 2 ZYJ xy)-L-proline FORMUL ZYJ C14 H18 N2 O5 RESIDUE ZYK 40 CONECT C 3 O CA O6 CONECT N 3 CA CD HN CONECT O 1 C CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 O1 HN1 CONECT O1 2 N1 CG CONECT C2 3 C1 C3 C4 CONECT O2 1 C1 CONECT C3 3 C2 C8 H3 CONECT O3 2 C6 C7 CONECT C4 3 C2 C5 H4 CONECT O4 2 C8 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 O3 C5 C8 CONECT C7 4 O3 H7 H7A H7B CONECT C8 3 C3 O4 C6 CONECT C9 4 O4 H9 H9A H9B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 O1 CB CD HG CONECT O6 2 C H18 CONECT HN 1 N CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT H18 1 O6 END HET ZYK 40 HETSYN ZYK 3,4-dimethoxybenzamidoxy proline HETNAM ZYK (4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-pr HETNAM 2 ZYK oline FORMUL ZYK C14 H18 N2 O6 RESIDUE ZYL 48 CONECT CAA 4 CAL H1 H2 H3 CONECT OAB 2 CAS H4 CONECT OAC 1 CAX CONECT OAD 1 CAS CONECT OAE 2 CAV H5 CONECT CAF 3 CAG CAH H6 CONECT CAG 3 CAF CAT H7 CONECT CAH 3 CAF CAU H8 CONECT CAI 3 CAJ CAV H9 CONECT CAJ 3 CAI NAY H10 CONECT CAK 3 CAT CAU H11 CONECT CAL 4 CAA CAM H12 H13 CONECT CAM 4 CAL CAN H14 H15 CONECT CAN 4 CAM CAO H16 H17 CONECT CAO 4 CAN CAP H18 H19 CONECT CAP 4 CAO OAR H20 H21 CONECT CAQ 4 CAT NAY H22 H23 CONECT OAR 2 CAP CAU CONECT CAS 3 OAB OAD CAW CONECT CAT 3 CAG CAK CAQ CONECT CAU 3 CAH CAK OAR CONECT CAV 3 OAE CAI CAW CONECT CAW 3 CAS CAV CAX CONECT CAX 3 OAC CAW NAY CONECT NAY 3 CAJ CAQ CAX CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 OAB CONECT H5 1 OAE CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAQ CONECT H23 1 CAQ END HET ZYL 48 HETNAM ZYL 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyrid HETNAM 2 ZYL ine-3-carboxylic acid FORMUL ZYL C19 H23 N1 O5 RESIDUE ZYM 44 CONECT OAA 2 CAT HOAA CONECT OAB 1 CAU CONECT OAC 1 CAT CONECT OAD 1 CAV CONECT CAE 4 CAU CAV HAE HAEA CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAJ CAM HAI CONECT CAJ 3 CAI CAW HAJ CONECT CAK 3 CAG CAX HAK CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAI CAY HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO NAR HAP HAPA CONECT CAQ 4 CAO CAW HAQ HAQA CONECT NAR 3 CAP CAU HNAR CONECT OAS 2 CAX CAY CONECT CAT 3 OAA OAC CAV CONECT CAU 3 OAB CAE NAR CONECT CAV 3 OAD CAE CAT CONECT CAW 3 CAJ CAN CAQ CONECT CAX 3 CAK CAL OAS CONECT CAY 3 CAM CAN OAS CONECT HOAA 1 OAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR END HET ZYM 44 HETNAM ZYM 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic HETNAM 2 ZYM acid FORMUL ZYM C19 H19 N1 O5 RESIDUE ZYN 53 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBA HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT CAD 4 NBB HAD HADA HADB CONECT OAE 1 CAQ CONECT OAF 1 CAR CONECT OAG 1 CAZ CONECT OAH 2 CAV HOAH CONECT FAI 1 CAS CONECT CLAJ 1 CAU CONECT CAK 3 CAL CAS HAK CONECT CAL 3 CAK CAT HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 CAO CAW HAN HANA CONECT CAO 4 CAN NBC HAO HAOA CONECT CAP 4 CAT NBC HAP HAPA CONECT CAQ 3 OAE CAY NBB CONECT CAR 3 OAF CAX NBC CONECT CAS 3 FAI CAK CAU CONECT CAT 3 CAL CAM CAP CONECT CAU 3CLAJ CAM CAS CONECT CAV 3 OAH CAX CAZ CONECT CAW 3 CAN CAX CAY CONECT CAX 3 CAR CAV CAW CONECT CAY 3 CAQ CAW NBD CONECT CAZ 3 OAG CAV NBD CONECT CBA 4 CAA CAB NBD HBA CONECT NBB 3 CAC CAD CAQ CONECT NBC 3 CAO CAP CAR CONECT NBD 3 CAY CAZ CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBA 1 CBA END HET ZYN 53 HETNAM ZYN 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1 HETNAM 2 ZYN -methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-napht HETNAM 3 ZYN hyridine-1-carboxamide FORMUL ZYN C21 H23 Cl1 F1 N3 O4 RESIDUE ZYO 60 CONECT NE 3 CAC CAO SBJ CONECT NF 3 CAN CAR CAT CONECT NG 3 CAP CAY SBJ CONECT NH 3 CAQ NAS CBA CONECT NI 3 CAZ CBC CBD CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 NE HAC HACA HACB CONECT OAD 1 CAT CONECT OAE 1 CBA CONECT OAF 1 SBJ CONECT OAG 1 SBJ CONECT OAH 2 CAX HOAH CONECT FAI 1 CAU CONECT CLAJ 1 CAW CONECT CAK 3 CAL CAU HAK CONECT CAL 3 CAK CAV HAL CONECT CAM 3 CAV CAW HAM CONECT CAN 4 NF CAA HAN HANA CONECT CAO 4 NE CAP HAO HAOA CONECT CAP 4 NG CAO HAP HAPA CONECT CAQ 4 NH CAV HAQ HAQA CONECT CAR 4 NF CBD HAR HARA CONECT NAS 2 NH CAY CONECT CAT 3 NF OAD CAZ CONECT CAU 3 FAI CAK CAW CONECT CAV 3 CAL CAM CAQ CONECT CAW 3CLAJ CAM CAU CONECT CAX 3 OAH CAZ CBB CONECT CAY 3 NG NAS CBC CONECT CAZ 3 NI CAT CAX CONECT CBA 3 NH OAE CBB CONECT CBB 3 CAX CBA CBC CONECT CBC 3 NI CAY CBB CONECT CBD 4 NI CAB CAR HBD CONECT SBJ 4 NE NG OAF OAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBD 1 CBD END HET ZYO 60 HETNAM ZYO (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-m HETNAM 2 ZYO ethyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl HETNAM 3 ZYO )-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin HETNAM 4 ZYO e-1,9(2H,6H)-dione FORMUL ZYO C22 H24 Cl1 F1 N6 O5 S1 RESIDUE ZYP 49 CONECT OAA 1 CAU CONECT OAB 1 SBD CONECT OAC 1 SBD CONECT OAD 2 CAX HOAD CONECT FAE 1 CAV CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF NAR HAG CONECT CAH 3 CAJ CAV HAH CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAH CAW HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAF CBA HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM CAQ HAN HANA CONECT CAO 4 CAM NBC HAO HAOA CONECT CAP 4 NAT CAW HAP HAPA CONECT CAQ 4 CAN SBD HAQ HAQA CONECT NAR 2 CAG CBB CONECT NAS 2 CAY CAZ CONECT NAT 3 CAP CAU HNAT CONECT CAU 3 OAA NAT CAY CONECT CAV 3 FAE CAH CAI CONECT CAW 3 CAJ CAK CAP CONECT CAX 3 OAD CAY CBB CONECT CAY 3 NAS CAU CAX CONECT CAZ 3 NAS CBA NBC CONECT CBA 3 CAL CAZ CBB CONECT CBB 3 NAR CAX CBA CONECT NBC 3 CAO CAZ SBD CONECT SBD 4 OAB OAC CAQ NBC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT END HET ZYP 49 HETNAM ZYP 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8 HETNAM 2 ZYP -hydroxy-1,6-naphthyridine-7-carboxamide FORMUL ZYP C20 H19 F1 N4 O4 S1 RESIDUE ZYQ 26 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT CAK 3 CAA OAB NAI CONECT OAB 1 CAK CONECT NAI 3 CAK CAN HAI CONECT CAN 3 NAI NAG SAJ CONECT NAG 2 CAN CAM CONECT CAM 3 NAG CAF CAO CONECT CAF 4 CAM CAD HAF1 HAF2 CONECT CAD 4 CAF CAE HAD1 HAD2 CONECT CAE 4 CAD NAH HAE1 HAE2 CONECT NAH 3 CAE CAL HAH CONECT CAL 3 NAH OAC CAO CONECT OAC 1 CAL CONECT CAO 3 CAM CAL SAJ CONECT SAJ 2 CAN CAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 NAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAH 1 NAH END HET ZYQ 26 HETNAM ZYQ N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEP HETNAM 2 ZYQ IN-2-YL)ACETAMIDE FORMUL ZYQ C9 H11 N3 O2 S1 RESIDUE ZYR 24 CONECT OAA 1 CAL CONECT CAL 3 OAA CAN NAH CONECT CAN 3 CAL CAK CAM CONECT CAK 3 CAN CAF CAJ CONECT CAF 4 CAK CAD HAF1 HAF2 CONECT CAD 4 CAF CAC HAD1 HAD2 CONECT CAC 4 CAD CAE HAC1 HAC2 CONECT CAE 4 CAC CAJ HAE1 HAE2 CONECT CAJ 3 CAK CAE SAI CONECT SAI 2 CAJ CAM CONECT CAM 3 CAN SAI NAG CONECT NAG 2 CAM CAB CONECT CAB 3 NAG NAH HAB CONECT NAH 3 CAL CAB HAH CONECT HAH 1 NAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB 1 CAB END HET ZYR 24 HETNAM ZYR 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)- HETNAM 2 ZYR ONE FORMUL ZYR C10 H10 N2 O1 S1 RESIDUE ZYS 36 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA CAB CAC NAL CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAC 4 CAS HAC1 HAC2 HAC3 CONECT NAL 3 CAS CAQ HAL CONECT CAQ 3 NAL SAM NAK CONECT SAM 2 CAQ CAR CONECT NAK 2 CAQ CAO CONECT CAO 3 NAK NAD CAR CONECT NAD 3 CAO HAD1 HAD2 CONECT CAR 3 SAM CAO CAN CONECT CAN 3 CAR OAE CAP CONECT OAE 1 CAN CONECT CAP 3 CAN CAI CAJ CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAP CAH HAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAL 1 NAL END HET ZYS 36 HETNAM ZYS [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)m HETNAM 2 ZYS ethanone FORMUL ZYS C14 H17 N3 O1 S1 RESIDUE ZYT 24 CONECT CAA 4 SAI HAA1 HAA2 HAA3 CONECT SAI 2 CAA CAL CONECT CAL 3 SAI NAG NAH CONECT NAG 3 CAL CAN HAG CONECT NAH 2 CAL CAM CONECT CAM 3 NAH OAB CAN CONECT OAB 2 CAM HAB CONECT CAN 3 NAG CAM CAC CONECT CAC 4 CAN CAK HAC1 HAC2 CONECT CAK 3 CAC CAF SAJ CONECT CAF 3 CAK CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD SAJ HAE CONECT SAJ 2 CAK CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 NAG CONECT HAB 1 OAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE END HET ZYT 24 HETNAM ZYT 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol- HETNAM 2 ZYT 4-ol FORMUL ZYT C9 H10 N2 O1 S2 RESIDUE ZYU 26 CONECT CAO 4 CAN N6 HAO1 HAO2 CONECT CAN 4 CAO OAL HAN1 HAN2 CONECT OAL 2 CAN CAK CONECT CAK 4 OAL CAP HAK1 HAK2 CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT C6 3 N1 C5 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N6 3 CAO CAP C6 CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 END HET ZYU 26 HETSYN ZYU 4-(9H-PURIN-6-YL)MORPHOLINE HETNAM ZYU 6-MORPHOLIN-4-YL-9H-PURINE FORMUL ZYU C9 H11 N5 O1 RESIDUE ZYV 31 CONECT C5 3 N7 C4 C6 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 CAG CAF CONECT CAG 4 N6 CAP HAG1 HAG2 CONECT CAF 4 N6 CAE HAF1 HAF2 CONECT CAE 4 CAF OAL HAE1 HAE2 CONECT OAL 2 CAE CAP CONECT CAP 4 CAG OAL CAD HAP CONECT CAD 4 CAP NAA HAD1 HAD2 CONECT NAA 3 CAD HAA1 HAA2 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAP 1 CAP CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET ZYV 31 HETSYN ZYV (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE HETNAM ZYV 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE FORMUL ZYV C10 H14 N6 O1 RESIDUE ZYW 32 CONECT BR 1 CAM CONECT CAM 3 BR CAC CAN CONECT CAC 3 CAM NAJ HAC CONECT NAJ 2 CAC CAP CONECT CAP 3 NAJ NAK CAO CONECT NAK 3 CAP NAI HAK CONECT NAI 2 NAK CAD CONECT CAD 3 NAI CAO HAD CONECT CAO 3 CAP CAD CAN CONECT CAN 3 CAM CAO NAQ CONECT NAQ 3 CAN CAH CAG CONECT CAH 4 NAQ CAR HAH1 HAH2 CONECT CAG 4 NAQ CAF HAG1 HAG2 CONECT CAF 4 CAG OAL HAF1 HAF2 CONECT OAL 2 CAF CAR CONECT CAR 4 CAH OAL CAE HAR CONECT CAE 4 CAR NAA HAE1 HAE2 CONECT NAA 3 CAE HAA1 HAA2 CONECT HAC 1 CAC CONECT HAK 1 NAK CONECT HAD 1 CAD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAR 1 CAR CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET ZYW 32 HETNAM ZYW 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPH HETNAM 2 ZYW OLIN-2-YL]METHANAMINE FORMUL ZYW C11 H14 Br1 N5 O1 RESIDUE ZYX 25 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET ZYX 25 HETSYN ZYX P-AMINOETHYL BENZENESULFONAMIDE HETNAM ZYX 4-(2-AMINOETHYL)BENZENESULFONAMIDE FORMUL ZYX C8 H12 N2 O2 S1 RESIDUE ZYY 60 CONECT ND 3 CAD CAX SBH CONECT NE 3 CAQ CAS CBB CONECT NF 3 CAP NAR CAY CONECT NG 3 CAW CBA CBC CONECT CAA 4 CBB HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT CAD 4 ND HAD HADA HADB CONECT CAE 4 SBH HAE HAEA HAEB CONECT OAF 1 CAS CONECT OAG 1 CAY CONECT OAH 1 SBH CONECT OAI 1 SBH CONECT OAJ 2 CAV HOAJ CONECT FAK 1 CAT CONECT CAL 3 CAN CAT HAL CONECT CAM 3 CAO CAT HAM CONECT CAN 3 CAL CAU HAN CONECT CAO 3 CAM CAU HAO CONECT CAP 4 NF CAU HAP HAPA CONECT CAQ 4 NE CBC HAQ HAQA CONECT NAR 2 NF CAX CONECT CAS 3 NE OAF CAW CONECT CAT 3 FAK CAL CAM CONECT CAU 3 CAN CAO CAP CONECT CAV 3 OAJ CAW CAZ CONECT CAW 3 NG CAS CAV CONECT CAX 3 ND NAR CBA CONECT CAY 3 NF OAG CAZ CONECT CAZ 3 CAV CAY CBA CONECT CBA 3 NG CAX CAZ CONECT CBB 4 NE CAA CAB HBB CONECT CBC 4 NG CAC CAQ HBC CONECT SBH 4 ND CAE OAH OAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAJ 1 OAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HBB 1 CBB CONECT HBC 1 CBC END HET ZYY 60 HETNAM ZYY N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-met HETNAM 2 ZYY hylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2' HETNAM 3 ZYY :1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfo HETNAM 4 ZYY namide FORMUL ZYY C22 H26 F1 N5 O5 S1 RESIDUE ZYZ 47 CONECT SE 3 C1 O51 O61 CONECT C1 4 SE C2 H1 H1A CONECT N1 3 C9 C11 HN1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT O3 1 C10 CONECT C4 3 C3 C5 H4 CONECT O4 2 C10 C12 CONECT C5 3 C4 C6 C8 CONECT O5 1 C11 CONECT C6 3 C5 C7 H6 CONECT O6 2 C11 C13 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 4 N1 C8 C10 H9 CONECT C10 3 O3 O4 C9 CONECT C11 3 N1 O5 O6 CONECT C12 4 O4 H12 H12A H12B CONECT C13 4 O6 C14 C15 C16 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT O51 2 SE H23 CONECT O61 1 SE CONECT H23 1 O51 END HET ZYZ 47 HETNAM ZYZ (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxo HETNAM 2 ZYZ propyl}phenyl)methaneseleninic acid FORMUL ZYZ C16 H23 N1 O6 Se1 RESIDUE ZZ0 26 CONECT C7 3 C9 C4 H7 CONECT C9 3 C7 C5 H9 CONECT C5 3 C9 CL1 C10 CONECT CL1 1 C5 CONECT C10 3 C5 C8 H10 CONECT C8 3 C10 C4 H8 CONECT C4 3 C7 C8 N1 CONECT N1 3 C4 C1 H1 CONECT C1 3 N1 N2 C2 CONECT N2 2 C1 C11 CONECT C11 3 N2 C12 H11 CONECT C12 3 C11 C6 H12 CONECT C6 3 C12 C2 H6 CONECT C2 3 C1 C6 C3 CONECT C3 3 C2 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 HA CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT HA 1 O1 END HET ZZ0 26 HETSYN ZZ0 2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID HETNAM ZZ0 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID FORMUL ZZ0 C12 H9 Cl1 N2 O2 RESIDUE ZZ1 20 CONECT O8 1 C8 CONECT C8 3 O8 O1 C7 CONECT O1 2 C8 C11 CONECT C11 3 O1 C10 C4 CONECT C10 3 C11 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C11 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C8 C5 H7 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 END HET ZZ1 20 HETSYN ZZ1 4-METHYLUMBELLIFERYL HETNAM ZZ1 4-METHYL-2H-CHROMEN-2-ONE FORMUL ZZ1 C10 H8 O2 RESIDUE ZZ2 26 CONECT N2 3 C3 H21N H22N CONECT C3 3 N2 N3 N1 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 O1 CONECT C5 3 C4 C2 H5 CONECT C2 3 C5 C1 N1 CONECT C1 4 C2 H11C H12C H13C CONECT N1 2 C3 C2 CONECT O1 2 C4 C6 CONECT C6 4 O1 C7 H61C H62C CONECT C7 4 C6 O2 H71C H72C CONECT O2 2 C7 C8 CONECT C8 4 O2 H81C H82C H83C CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H5 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET ZZ2 26 HETSYN ZZ2 4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine HETNAM ZZ2 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine FORMUL ZZ2 C8 H13 N3 O2 RESIDUE ZZ3 18 CONECT N5 3 C2 H51N H52N CONECT C2 3 N5 N4 N1 CONECT N4 2 C2 C4 CONECT N1 2 C2 C3 CONECT C3 3 N1 C8 N3 CONECT C8 4 C3 H81C H82C H83C CONECT N3 2 C3 C4 CONECT C4 3 N4 N3 S1 CONECT S1 2 C4 C6 CONECT C6 4 S1 H61C H62C H63C CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET ZZ3 18 HETNAM ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE FORMUL ZZ3 C5 H8 N4 S1 RESIDUE ZZ4 34 CONECT CL1 1 C2 CONECT C2 3 CL1 C1 C3 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 C6 H5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL2 C6 CONECT CL2 1 C4 CONECT C6 3 C5 C4 C7 CONECT C7 3 C6 N1 C9 CONECT N1 2 C7 C8 CONECT C9 3 C7 C10 N4 CONECT C10 3 C9 N3 H10 CONECT N3 2 C10 C8 CONECT C8 3 N1 N3 N2 CONECT N2 3 C8 H21N H22N CONECT N4 2 C9 N5 CONECT N5 2 N4 C13 CONECT C13 3 N5 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H11 1 C11 END HET ZZ4 34 HETSYN ZZ4 4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE HETNAM ZZ4 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-ami HETNAM 2 ZZ4 ne FORMUL ZZ4 C16 H11 Cl2 N5 RESIDUE ZZ5 40 CONECT N19 1 C14 CONECT C14 2 N19 C6 CONECT C6 3 C14 C13 C2 CONECT C13 3 C6 N18 N8 CONECT N18 3 C13 H181 H182 CONECT N8 2 C13 C3 CONECT C3 3 N8 S7 C1 CONECT S7 2 C3 C9 CONECT C9 3 S7 C15 C4 CONECT C15 3 C9 N20 O21 CONECT N20 3 C15 H201 H202 CONECT O21 1 C15 CONECT C4 3 C9 N10 C1 CONECT N10 3 C4 H101 H102 CONECT C1 3 C3 C4 C2 CONECT C2 3 C6 C1 C5 CONECT C5 3 C2 C12 C11 CONECT C12 3 C5 C17 H12 CONECT C17 3 C12 C22 H17 CONECT C11 3 C5 C16 H11 CONECT C16 3 C11 C22 H16 CONECT C22 3 C17 C16 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET ZZ5 40 HETNAM ZZ5 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRI HETNAM 2 ZZ5 DINE-2-CARBOXAMIDE FORMUL ZZ5 C17 H15 N5 O2 S1 RESIDUE ZZ6 35 CONECT CL2 1 C21 CONECT C21 3 CL2 C20 C11 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 CL1 C18 CONECT CL1 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C11 H17 CONECT C11 3 C21 C17 C2 CONECT C2 3 C11 N1 C6 CONECT N1 2 C2 C4 CONECT C4 3 N1 N10 N3 CONECT N10 3 C4 H101 H102 CONECT N3 2 C4 C5 CONECT C5 3 N3 S9 C6 CONECT S9 2 C5 C8 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 S9 C7 C12 CONECT C12 3 C8 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ZZ6 35 HETNAM ZZ6 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRI HETNAM 2 ZZ6 MIDINE-6-CARBOXAMIDE FORMUL ZZ6 C15 H12 Cl2 N4 O1 S1 RESIDUE ZZ7 46 CONECT O1 1 C2 CONECT C2 3 O1 O2 C12 CONECT O2 2 C2 H2 CONECT C12 4 C2 C6 N3 H12 CONECT C6 4 C12 C1 C16 S1 CONECT C1 4 C6 H11C H12C H13C CONECT C16 4 C6 H161 H162 H163 CONECT S1 2 C6 C13 CONECT N3 3 C12 C13 H3 CONECT C13 4 S1 N3 C14 H13 CONECT C14 4 C13 C15 N1 H14 CONECT C15 3 C14 O4 OXT CONECT O4 1 C15 CONECT N1 3 C14 C3 H1 CONECT C3 3 N1 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 N2 C5 H4 CONECT N2 3 C4 H21N H22N CONECT C5 3 C4 C7 C11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT OXT 2 C15 HXT CONECT H2 1 O2 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 N1 CONECT HXT 1 OXT CONECT H4 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET ZZ7 46 HETNAM ZZ7 (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(car HETNAM 2 ZZ7 boxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 ZZ7 acid FORMUL ZZ7 C16 H21 N3 O5 S1 RESIDUE ZZ8 22 CONECT O21 1 C8 CONECT C8 3 O21 C11 N7 CONECT C11 4 C8 H111 H112 H113 CONECT N7 3 C8 C6 H7 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C10 CONECT C10 3 C5 O12 O13 CONECT O12 1 C10 CONECT O13 2 C10 H13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 O13 END HET ZZ8 22 HETSYN ZZ8 N-ACETYLANTHRANILATE HETNAM ZZ8 2-(ACETYLAMINO)BENZOIC ACID FORMUL ZZ8 C9 H9 N1 O3 RESIDUE ZZ9 71 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 4 CAA CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAZ HAR HARA CONECT CAZ 4 CAR OAC OAX HAZ CONECT OAC 2 CAZ H35 CONECT OAX 2 CAZ PBI CONECT PBI 4 OAX OAG OAD O5' CONECT OAG 2 PBI H36 CONECT OAD 1 PBI CONECT O5' 2 PBI C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAZ 1 CAZ CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H35 1 OAC xxCONECT H36 1 OAG END HET ZZ9 71 HETNAM ZZ9 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl HETNAM 2 ZZ9 ]adenosine FORMUL ZZ9 C21 H36 N5 O8 P1 RESIDUE ZZA 22 CONECT O1 2 C2 H1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C8 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C9 CONECT C8 3 C4 N7 H8 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 O1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET ZZA 22 HETNAM ZZA 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID FORMUL ZZA C10 H8 N2 O2 RESIDUE ZZB 58 CONECT CB 4 CG O1 HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 B CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 ND CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' B CONECT C1' 4 N9 O4' C2' H1' CONECT F 1 CE1 CONECT O1 2 CB B CONECT B 4 CD2 O3' O2' O1 CONECT CF 4 CK HF HFA HFB CONECT CK 4 CF ND HK HKA CONECT ND 3 CZ CK HND CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HF 1 CF CONECT HFA 1 CF CONECT HFB 1 CF CONECT HK 1 CK CONECT HKA 1 CK CONECT HND 1 ND xxCONECT H1P 1 O1P xxCONECT H2P 1 O2P END HET ZZB 58 HETNAM ZZB [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3 HETNAM 2 ZZB '-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OC HETNAM 3 ZZB TANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRI HETNAM 4 ZZB ENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ZZB C19 H22 B1 F1 N6 O8 P1 1- RESIDUE ZZC 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4O5'A O1B O2B O3A CONECT C1'A 4C2'A H1'A H1'B H1'C CONECT C2'A 3C1'A C3'A O2'A CONECT C3'A 4C2'A C4'A O3'A H3'A CONECT C4'A 4C3'A C5'A O4'A H4'A CONECT C5'A 4C4'A O5'A H5'A H5'B CONECT O2'A 1C2'A CONECT O3'A 2C3'A H3'B CONECT O4'A 2C4'A H4'B CONECT O5'A 2 PB C5'A CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'C CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1'A 1C1'A CONECT H1'B 1C1'A CONECT H1'C 1C1'A CONECT H3'A 1C3'A CONECT H4'A 1C4'A CONECT H5'A 1C5'A CONECT H5'B 1C5'A CONECT H3'B 1O3'A CONECT H4'B 1O4'A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'C 1 C5' END HET ZZC 56 HETNAM ZZC [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL HETNAM 2 ZZC AN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-O HETNAM 3 ZZC XIDO-PHOSPHORYL] PHOSPHATE FORMUL ZZC C15 H21 N5 O13 P2 2- RESIDUE ZZD 47 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1C HB2C CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB CAZ CONECT CAM 3 CAG CAV HAM CONECT CAG 3 CAM CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAH CAV HAN CONECT CAV 3 CAM CAN CAZ CONECT CAZ 4 SG CAV CAX CAW CONECT CAX 3 CAZ CAQ CAR CONECT CAQ 3 CAX CAK HAQ CONECT CAK 3 CAQ CAF HAK CONECT CAF 3 CAK CAL HAF CONECT CAL 3 CAF CAR HAL CONECT CAR 3 CAX CAL HAR CONECT CAW 3 CAZ CAO CAP CONECT CAO 3 CAW CAI HAO CONECT CAI 3 CAO CAE HAI CONECT CAE 3 CAI CAJ HAE CONECT CAJ 3 CAE CAP HAJ CONECT CAP 3 CAW CAJ HAP CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAJ 1 CAJ END HET ZZD 47 HETNAM ZZD S-TRITYL-L-CYSTEINE FORMUL ZZD C22 H21 N1 O2 S1 RESIDUE ZZE 41 CONECT C1 3 C2 C3 O4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 N7 C8 CONECT O4 2 C1 C9 CONECT N5 3 C2 N7 C10 CONECT C6 4 C2 C11 H61C H62C CONECT N7 2 C3 N5 CONECT C8 4 C3 C12 H81C H82C CONECT C9 3 O4 C13 C14 CONECT C10 4 N5 C15 H101 H102 CONECT C11 4 C6 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT C13 3 C9 C16 H13 CONECT C14 3 C9 C17 H14 CONECT C15 4 C10 O18 H151 H152 CONECT C16 3 C13 C19 C20 CONECT C17 3 C14 C19 C21 CONECT O18 2 C15 H18 CONECT C19 3 C16 C17 H19 CONECT C20 2 C16 N22 CONECT C21 2 C17 N23 CONECT N22 1 C20 CONECT N23 1 C21 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 O18 CONECT H19 1 C19 END HET ZZE 41 HETNAM ZZE 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy} HETNAM 2 ZZE benzene-1,3-dicarbonitrile FORMUL ZZE C17 H18 N4 O2 RESIDUE ZZF 44 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 4 C6 H81C H82C H83C CONECT O9 2 C5 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 N16 CONECT C15 3 C10 C14 H15 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT S23 4 C20 O24 O25 N26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT N26 3 S23 H261 H262 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H261 1 N26 CONECT H262 1 N26 END HET ZZF 44 HETNAM ZZF 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO HETNAM 2 ZZF )BENZENESULFONAMIDE FORMUL ZZF C18 H18 N4 O3 S1 RESIDUE ZZG 60 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C28 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 C8 N27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C25 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C15 C18 CONECT C18 3 C11 N17 C19 CONECT C19 3 C18 C20 N24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C19 C23 CONECT C25 3 C9 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C7 C26 CONECT C28 3 C5 C29 H28 CONECT C29 3 C28 O30 C32 CONECT O30 2 C29 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C32 3 C3 C29 O33 CONECT O33 2 C32 C34 CONECT C34 4 O33 H341 H342 H343 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H28 1 C28 CONECT H8 1 C8 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET ZZG 60 HETNAM ZZG 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIM HETNAM 2 ZZG ETHOXYPHENYL)PYRIDIN-2-AMINE FORMUL ZZG C26 H26 N4 O4 RESIDUE ZZH 45 CONECT CAK 3 CAG CAW HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAH CAW HAL CONECT CAW 3 CAK CAL CAR CONECT CAR 4 CAW CAY HAR HARA CONECT CAY 4 CAR CAT OAS HAY CONECT CAT 3 CAY OAB OAA CONECT OAB 2 CAT HOAB CONECT OAA 1 CAT CONECT OAS 2 CAY CAX CONECT CAX 3 OAS CAP CAO CONECT CAP 3 CAX CAN HAP CONECT CAN 3 CAP CAV HAN CONECT CAO 3 CAX CAM HAO CONECT CAM 3 CAO CAV HAM CONECT CAV 3 CAN CAM CAQ CONECT CAQ 4 CAV CAU HAQ HAQA CONECT CAU 3 CAQ CAI CAJ CONECT CAI 3 CAU CAE HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAU CAF HAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAY 1 CAY CONECT HOAB 1 OAB CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ END HET ZZH 45 HETNAM ZZH (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid FORMUL ZZH C22 H20 O3 RESIDUE ZZI 36 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB NAH HAC1 HAC2 CONECT NAH 3 CAC CAG CAI CONECT CAG 4 NAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF HAE1 HAE2 HAE3 CONECT CAI 3 NAH OAD CAJ CONECT OAD 1 CAI CONECT CAJ 4 CAI OAN CAK HAJ CONECT OAN 2 CAJ HAN CONECT CAK 4 CAJ OAO CAL HAK CONECT OAO 2 CAK HAO CONECT CAL 4 CAK OAM HAL1 HAL2 CONECT OAM 2 CAL HAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAJ 1 CAJ CONECT HAN 1 OAN CONECT HAK 1 CAK CONECT HAO 1 OAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 OAM END HET ZZI 36 HETNAM ZZI (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE FORMUL ZZI C10 H21 N1 O4 RESIDUE ZZJ 17 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA HB1C HB2C HB3C CONECT CM 4 N HM1C HM2C HM3C CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT HA 1 CA CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET ZZJ 17 HETNAM ZZJ N^2^-methyl-L-alaninamide FORMUL ZZJ C4 H10 N2 O1 RESIDUE ZZK 40 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C24 CONECT C08 3 C07 C09 C22 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 C20 CONECT C11 3 C10 C12 C19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C19 CONECT O16 2 C15 C17 CONECT C17 4 O16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 C11 C15 O18 CONECT C20 3 C10 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C08 N21 N23 CONECT N23 3 C22 H231 H232 CONECT C24 3 C07 C25 H24 CONECT C25 3 C04 C24 H25 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H05 1 C05 CONECT H25 1 C25 CONECT H06 1 C06 CONECT H24 1 C24 CONECT H09 1 C09 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 N23 CONECT H232 1 N23 END HET ZZK 40 HETNAM ZZK 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMI HETNAM 2 ZZK DE FORMUL ZZK C19 H15 N3 O3 RESIDUE ZZL 49 CONECT C13 4 C12 N14 H131 H132 CONECT C15 3 C24 N14 C16 CONECT C17 3 C16 F18 C19 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C16 F23 CONECT C24 3 C15 C25 C30 CONECT C26 3 C28 C25 CL1 CONECT C28 3 C26 C29 H28 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H03 CONECT C04 3 C02 C05 C34 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 N08 C33 CONECT N08 3 C07 C09 H08 CONECT C09 3 N08 N10 N32 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C13 C11 C31 CONECT N14 2 C13 C15 CONECT C16 3 C15 C17 C22 CONECT F18 1 C17 CONECT C19 3 C17 C20 H19 CONECT F23 1 C22 CONECT C25 3 C24 C26 H25 CONECT CL1 1 C26 CONECT C29 3 C28 C30 H29 CONECT C30 3 C24 C29 C31 CONECT C31 3 C12 C30 N32 CONECT N32 2 C09 C31 CONECT C33 3 C07 C34 H33 CONECT C34 3 C04 C33 H34 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H03 1 O03 CONECT H05 1 C05 CONECT H34 1 C34 CONECT H06 1 C06 CONECT H08 1 N08 CONECT H33 1 C33 CONECT H11 1 C11 END HET ZZL 49 HETNAM ZZL 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][ HETNAM 2 ZZL 2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID FORMUL ZZL C25 H15 Cl1 F2 N4 O2 RESIDUE ZZM 35 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC NAE HAB CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT NAE 3 CAB NAD C6 CONECT NAD 2 NAE CAI CONECT C6 3 NAE N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAN C5 CONECT NAN 3 C4 HAN1 HAN2 CONECT C5 3 C6 C4 CAI CONECT CAI 3 NAD C5 CAM CONECT CAM 2 CAI CAO CONECT CAO 2 CAM CAP CONECT CAP 3 CAO CAQ CAS CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAU HAR CONECT CAU 3 CAR NAT HAU CONECT NAT 2 CAU CAS CONECT CAS 3 CAP NAT HAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H2 1 C2 CONECT HAN1 1 NAN CONECT HAN2 1 NAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAU 1 CAU END HET ZZM 35 HETNAM ZZM 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3 HETNAM 2 ZZM ,4-D]PYRIMIDIN-4-AMINE FORMUL ZZM C15 H14 N6 RESIDUE ZZN 60 CONECT CAT 4 CAP HAT1 HAT2 HAT3 CONECT CAP 3 CAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CAA CAC CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO NAV HAS1 HAS2 CONECT NAV 3 CAS NAU C6 CONECT NAU 2 NAV CBD CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NBK C5 CONECT NBK 3 C4 HBK1 HBK2 CONECT C5 3 C6 C4 CBD CONECT CBD 3 NAU C5 CBC CONECT CBC 3 CBD CBB CBJ CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBC CBI HBJ CONECT CBI 3 CBJ F CBH CONECT F 1 CBI CONECT CBH 3 CBI CBA HBH CONECT CBA 3 CBB CBH OAZ CONECT OAZ 2 CBA HAZ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H2 1 C2 CONECT HBK1 1 NBK CONECT HBK2 1 NBK CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBH 1 CBH CONECT HAZ 1 OAZ END HET ZZN 60 HETNAM ZZN 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3, HETNAM 2 ZZN 4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)q HETNAM 3 ZZN uinazolin-4(3H)-one FORMUL ZZN C28 H22 F1 N7 O2 RESIDUE ZZO 60 CONECT CAT 4 CAL HAT1 HAT2 HAT3 CONECT CAL 3 CAT CAM CAK CONECT CAM 3 CAL CAE HAM CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAL CAC NAJ CONECT NAJ 3 CAK CAI CAR CONECT CAI 3 NAJ OAB CAH CONECT OAB 1 CAI CONECT CAH 3 CAI CAG CAP CONECT CAG 3 CAH CAA CAF CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAH CAO NAQ CONECT NAQ 2 CAP CAR CONECT CAR 3 NAJ NAQ CAS CONECT CAS 4 CAR NAV HAS1 HAS2 CONECT NAV 3 CAS NAU C6 CONECT NAU 2 NAV CAZ CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NBG C5 CONECT NBG 3 C4 HBG1 HBG2 CONECT C5 3 C6 C4 CAZ CONECT CAZ 3 NAU C5 CBE CONECT CBE 3 CAZ CBD CBF CONECT CBD 3 CBE CBH HBD CONECT CBH 3 CBD F CBI CONECT F 1 CBH CONECT CBI 3 CBH OBL CBJ CONECT OBL 2 CBI HBL CONECT CBJ 3 CBI CBF HBJ CONECT CBF 3 CBE CBJ HBF CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H2 1 C2 CONECT HBG1 1 NBG CONECT HBG2 1 NBG CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBL 1 OBL CONECT HBJ 1 CBJ END HET ZZO 60 HETNAM ZZO 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3, HETNAM 2 ZZO 4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)q HETNAM 3 ZZO uinazolin-4(3H)-one FORMUL ZZO C28 H22 F1 N7 O2 RESIDUE ZZP 51 CONECT CAY 4 OBE HAY1 HAY2 HAY3 CONECT OBE 2 CAY CAK CONECT CAK 3 OBE CBF CAW CONECT CBF 3 CAK CAZ HBF CONECT CAW 3 CAK CBB HAW CONECT CBB 3 CAW OBC CBA CONECT OBC 2 CBB CBD CONECT CBD 4 OBC HBD1 HBD2 HBD3 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 3 CBF CBA NAX CONECT NAX 2 CAZ CAR CONECT CAR 3 NAX NAS CAM CONECT NAS 2 CAR CAT CONECT CAT 3 NAS CAU CAO CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAQ HAV CONECT CAQ 3 CAV CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP NAN CONECT NAN 2 CAO CAM CONECT CAM 3 CAR NAN NAL CONECT NAL 3 CAM SAI HAL CONECT SAI 4 NAL OAJ OAH CAG CONECT OAJ 1 SAI CONECT OAH 1 SAI CONECT CAG 3 SAI CAF CAD CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAB HAE CONECT CAB 3 CAE FAA CAC CONECT FAA 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAG CAC HAD CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBF 1 CBF CONECT HAW 1 CAW CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAL 1 NAL CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAC 1 CAC END HET ZZP 51 HETNAM ZZP N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]A HETNAM 2 ZZP MINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE FORMUL ZZP C22 H19 F1 N4 O4 S1 RESIDUE ZZQ 57 CONECT CBC 4 OBB HBC1 HBC2 HBC3 CONECT OBB 2 CBC CBG CONECT CBG 3 OBB CBH CBF CONECT CBH 3 CBG CBE HBH CONECT CBE 3 CBH CBD HBE CONECT CBD 3 CBE CAU HBD CONECT CAU 3 CBD CBF HAU CONECT CBF 3 CBG CAU NAT CONECT NAT 3 CBF CAS CAF CONECT CAS 3 NAT OBA CAR CONECT OBA 1 CAS CONECT CAR 3 CAS CAQ CAD CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAB HAP1 HAP2 CONECT CAB 4 CAP CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 3 CAR CAC NAE CONECT NAE 2 CAD CAF CONECT CAF 3 NAT NAE SAG CONECT SAG 2 CAF CAH CONECT CAH 4 SAG CAI HAH1 HAH2 CONECT CAI 3 CAH OAA NAJ CONECT OAA 1 CAI CONECT NAJ 3 CAI CAK HAJ CONECT CAK 3 NAJ CAL CAV CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL NAN CAX CONECT NAN 2 CAM CAO CONECT CAO 3 NAN CAZ HAO CONECT CAZ 3 CAO NAY HAZ CONECT NAY 2 CAZ CAX CONECT CAX 3 CAM NAY CAW CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAK CAW HAV CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HAU 1 CAU CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ 1 NAJ CONECT HAL 1 CAL CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAZ 1 CAZ CONECT HAW 1 CAW END HET ZZQ 57 HETNAM ZZQ 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUIN HETNAM 2 ZZQ AZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE FORMUL ZZQ C25 H23 N5 O3 S1 RESIDUE ZZR 16 CONECT NAC 2 NAF CAH CONECT NAF 3 NAC CAI HAF CONECT CAI 3 NAF NAD NAJ CONECT NAD 2 CAI CAG CONECT CAG 3 NAD NAA NAE CONECT NAA 3 CAG HAA1 HAA2 CONECT NAE 3 CAG NAJ HAE CONECT NAJ 3 CAI NAE CAH CONECT CAH 3 NAC NAJ NAB CONECT NAB 3 CAH HAB1 HAB2 CONECT HAF 1 NAF CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAE 1 NAE CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET ZZR 16 HETNAM ZZR 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]tri HETNAM 2 ZZR azol-4-ium FORMUL ZZR C3 H6 N7 1+ RESIDUE ZZS 13 CONECT NAA 3 CAG HAA1 HAA2 CONECT CAG 3 NAA NAF NAD CONECT NAF 2 CAG CAH CONECT NAD 2 CAG CAC CONECT CAC 3 NAD NAE HAC CONECT NAE 2 CAC CAH CONECT CAH 3 NAF NAE NAB CONECT NAB 3 CAH HAB1 HAB2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 CAC CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET ZZS 13 HETNAM ZZS 1,3,5-TRIAZINE-2,4-DIAMINE FORMUL ZZS C3 H5 N5 RESIDUE ZZT 21 CONECT N1 3 C2 H11N H12N CONECT C2 3 N1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H51C H52C H53C CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ZZT 21 HETNAM ZZT 2-METHOXY-5-METHYLANILINE FORMUL ZZT C8 H11 N1 O1 RESIDUE ZZU 27 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C H CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OB CG HB CONECT OB 2 CB HC CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH2 CONECT NH1 3 CZ HH11 HH12 CONECT H 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HC 1 OB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HE 1 NE CONECT HH2 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 END HET ZZU 27 HETNAM ZZU (2S,3S)-3-HYDROXYARGININE FORMUL ZZU C6 H14 N4 O3 RESIDUE ZZV 47 CONECT CAA 4 NBA HAA HAAA HAAB CONECT CAB 4 SBC HAB HABA HABB CONECT OAC 1 CAR CONECT OAD 1 SBC CONECT OAE 1 SBC CONECT OAF 2 CAU HOAF CONECT FAG 1 CAS CONECT CAH 3 CAI CAN HAH CONECT CAI 3 CAH NAQ HAI CONECT CAJ 3 CAL CAS HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAJ CAT HAL CONECT CAM 3 CAK CAT HAM CONECT CAN 3 CAH CAY HAN CONECT CAO 4 CAT NBB HAO HAOA CONECT CAP 4 CAV NBB HAP H18 CONECT NAQ 2 CAI CAZ CONECT CAR 3 OAC CAW NBB CONECT CAS 3 FAG CAJ CAK CONECT CAT 3 CAL CAM CAO CONECT CAU 3 OAF CAW CAZ CONECT CAV 3 CAP CAW CAX CONECT CAW 3 CAR CAU CAV CONECT CAX 3 CAV CAY NBA CONECT CAY 3 CAN CAX CAZ CONECT CAZ 3 NAQ CAU CAY CONECT NBA 3 CAA CAX SBC CONECT NBB 3 CAO CAP CAR CONECT SBC 4 CAB OAD OAE NBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT H18 1 CAP END HET ZZV 47 HETNAM ZZV N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-py HETNAM 2 ZZV rrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide FORMUL ZZV C20 H18 F1 N3 O4 S1 RESIDUE ZZW 39 CONECT OAA 1 CAQ CONECT OAB 2 NAP HOAB CONECT FAC 1 CAR CONECT CAD 3 CAE CAJ HAD CONECT CAE 3 CAD CAK HAE CONECT CAF 3 CAH CAR HAF CONECT CAG 3 CAI CAR HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAD CAU HAJ CONECT CAK 3 CAE CAW HAK CONECT CAL 3 NAO CAX HAL CONECT CAM 3 CAT CAV HAM CONECT CAN 4 CAS NAY HAN HANA CONECT NAO 2 CAL CAT CONECT NAP 3 OAB CAQ HNAP CONECT CAQ 3 OAA NAP CAT CONECT CAR 3 FAC CAF CAG CONECT CAS 3 CAH CAI CAN CONECT CAT 3 CAM NAO CAQ CONECT CAU 3 CAJ CAV CAW CONECT CAV 3 CAM CAU CAX CONECT CAW 3 CAK CAU NAY CONECT CAX 3 CAL CAV NAY CONECT NAY 3 CAN CAW CAX CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP END HET ZZW 39 HETNAM ZZW 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carbox HETNAM 2 ZZW amide FORMUL ZZW C19 H14 F1 N3 O2 RESIDUE ZZX 53 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 NAQ HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAD 1 CAR CONECT OAE 1 CAS CONECT OAF 1 CAZ CONECT OAG 2 CAW HOAG CONECT FAH 1 CAT CONECT CLAI 1 CAV CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 3 CAU CAV HAL CONECT CAM 4 CAA NBD HAM HAMA CONECT CAN 4 CAU NBE HAN HANA CONECT CAO 4 CBC NBD HAO HAOA CONECT NAP 2 CAX NBE CONECT NAQ 3 CAB CAR HNAQ CONECT CAR 3 OAD NAQ CAX CONECT CAS 3 OAE CAY NBD CONECT CAT 3 FAH CAJ CAV CONECT CAU 3 CAK CAL CAN CONECT CAV 3CLAI CAL CAT CONECT CAW 3 OAG CAY CBA CONECT CAX 3 NAP CAR CBB CONECT CAY 3 CAS CAW NBF CONECT CAZ 3 OAF CBA NBE CONECT CBA 3 CAW CAZ CBB CONECT CBB 3 CAX CBA NBF CONECT CBC 4 CAC CAO NBF HBC CONECT NBD 3 CAM CAO CAS CONECT NBE 3 CAN NAP CAZ CONECT NBF 3 CAY CBB CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HBC 1 CBC END HET ZZX 53 HETNAM ZZX (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6 HETNAM 2 ZZX -dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2' HETNAM 3 ZZX :1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide FORMUL ZZX C21 H21 Cl1 F1 N5 O4 RESIDUE ZZY 34 CONECT O11 1 C10 CONECT C10 3 O11 N12 C5 CONECT N12 3 C10 H121 H122 CONECT C5 3 C10 C3 C6 CONECT C3 3 C5 C1 H3 CONECT C1 3 C3 C2 N9 CONECT C6 3 C5 N4 H6 CONECT N4 2 C6 C2 CONECT C2 3 C1 N4 C8 CONECT C8 3 C2 C7 H8 CONECT C7 3 C8 N9 H7 CONECT N9 3 C1 C7 S13 CONECT S13 4 N9 O16 O15 C14 CONECT O16 1 S13 CONECT O15 1 S13 CONECT C14 3 S13 C21 C20 CONECT C21 3 C14 N22 C19 CONECT N22 3 C21 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT C20 3 C14 C18 H20 CONECT C18 3 C20 C17 H18 CONECT C17 3 C18 C19 H17 CONECT C19 3 C21 C17 H19 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET ZZY 34 HETNAM ZZY 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6 HETNAM 2 ZZY -CARBOXAMIDE FORMUL ZZY C14 H10 N4 O5 S1 RESIDUE ZZZ 23 CONECT C7 4 N8 C6 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 H3 CONECT O4 1 C4 CONECT N5 3 C10 C6 H5 CONECT C6 4 C7 N5 C6A H6 CONECT C6A 3 C6 O6A H6A CONECT O6A 1 C6A CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 N8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6A END HET ZZZ 23 HETSYN ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CAR HETSYN 2 ZZZ BALDEHYDE HETNAM ZZZ 6-FORMYLTETRAHYDROPTERIN FORMUL ZZZ C7 H9 N5 O2